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 3mme_1_L DATA FIRST_RESID 3 DATA SEQUENCE ALTQPASVSG SPGQTITISc NGTSGGFDSV SWYQQSPGKA PKVMVFDVSH DATA SEQUENCE RPSGISNRFS GSKSGNTASL TISGLHIEDE GDYFcSSLTD RSRIFGGGTK DATA SEQUENCE VTVLGQPKAA PSVTLFPPSS EELQANKATL VcLISDFYPG AVTVAWKADS DATA SEQUENCE SPVKAGVETT TPSKQSNNKY AASSYLSLTP EQWKSHKSYS cQVTHEGSTV DATA SEQUENCE EKTVAPT 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.619 177.584 0.059 0.000 1.274 3 A CA 0.000 52.077 52.037 0.067 0.000 0.836 3 A CB 0.000 19.046 19.000 0.077 0.000 0.831 4 L N 1.042 122.301 121.223 0.061 0.000 2.464 4 L HA 0.435 4.774 4.340 -0.001 0.000 0.264 4 L C 0.459 177.365 176.870 0.059 0.000 1.199 4 L CA -0.134 54.732 54.840 0.045 0.000 0.818 4 L CB 0.863 42.930 42.059 0.014 0.000 1.102 4 L HN 0.737 nan 8.230 nan 0.000 0.473 5 T N 2.183 116.769 114.554 0.053 0.000 2.770 5 T HA 0.379 4.728 4.350 -0.001 0.000 0.297 5 T C -0.377 174.365 174.700 0.070 0.000 0.997 5 T CA -0.552 61.583 62.100 0.059 0.000 0.949 5 T CB 0.843 69.740 68.868 0.049 0.000 0.941 5 T HN 0.466 nan 8.240 nan 0.000 0.457 6 Q N 3.127 122.973 119.800 0.076 0.000 2.377 6 Q HA 0.470 4.810 4.340 -0.001 0.000 0.271 6 Q C -2.436 173.600 176.000 0.061 0.000 1.077 6 Q CA -2.443 53.413 55.803 0.090 0.000 0.820 6 Q CB 1.621 30.425 28.738 0.109 0.000 1.347 6 Q HN 0.375 nan 8.270 nan 0.000 0.444 7 P HA -0.010 nan 4.420 nan 0.000 0.268 7 P C -0.273 177.037 177.300 0.016 0.000 1.205 7 P CA 0.189 63.304 63.100 0.025 0.000 0.771 7 P CB 0.865 32.572 31.700 0.012 0.000 0.858 8 A N 2.368 125.191 122.820 0.006 0.000 1.972 8 A HA -0.008 4.311 4.320 -0.001 0.000 0.219 8 A C 1.087 178.663 177.584 -0.014 0.000 1.169 8 A CA 1.786 53.823 52.037 -0.000 0.000 0.635 8 A CB -0.485 18.514 19.000 -0.002 0.000 0.810 8 A HN 0.707 nan 8.150 nan 0.000 0.446 9 S N -1.943 113.743 115.700 -0.024 0.000 2.542 9 S HA 0.477 4.946 4.470 -0.001 0.000 0.276 9 S C -1.137 173.434 174.600 -0.048 0.000 1.148 9 S CA -0.016 58.162 58.200 -0.037 0.000 0.886 9 S CB 1.217 64.385 63.200 -0.053 0.000 1.109 9 S HN 1.522 nan 8.310 nan 0.000 0.458 10 V N 1.258 121.140 119.914 -0.053 0.000 2.709 10 V HA 0.989 5.109 4.120 -0.001 0.000 0.308 10 V C -0.594 175.456 176.094 -0.073 0.000 1.062 10 V CA -0.240 62.020 62.300 -0.067 0.000 0.901 10 V CB 1.568 33.346 31.823 -0.075 0.000 1.003 10 V HN 0.885 nan 8.190 nan 0.000 0.425 11 S N 2.304 117.959 115.700 -0.076 0.000 2.570 11 S HA 1.035 5.505 4.470 -0.001 0.000 0.286 11 S C 0.052 174.619 174.600 -0.055 0.000 1.099 11 S CA -0.055 58.104 58.200 -0.069 0.000 0.913 11 S CB 1.827 64.977 63.200 -0.084 0.000 1.085 11 S HN 1.704 nan 8.310 nan 0.000 0.480 12 G N 0.518 109.297 108.800 -0.036 0.000 2.548 12 G HA2 0.570 4.529 3.960 -0.001 0.000 0.301 12 G HA3 0.570 4.529 3.960 -0.001 0.000 0.301 12 G C -1.452 173.449 174.900 0.002 0.000 1.349 12 G CA -0.576 44.508 45.100 -0.027 0.000 0.792 12 G HN 0.631 nan 8.290 nan 0.000 0.481 13 S N 0.703 116.404 115.700 0.003 0.000 2.690 13 S HA 0.717 5.186 4.470 -0.001 0.000 0.291 13 S C -2.568 172.045 174.600 0.022 0.000 1.138 13 S CA -0.935 57.279 58.200 0.023 0.000 1.013 13 S CB 1.790 65.001 63.200 0.019 0.000 1.053 13 S HN 0.430 nan 8.310 nan 0.000 0.539 14 P HA 0.210 nan 4.420 nan 0.000 0.267 14 P C 1.002 178.328 177.300 0.043 0.000 1.200 14 P CA 0.896 64.030 63.100 0.057 0.000 0.772 14 P CB 0.172 31.906 31.700 0.058 0.000 0.855 15 G N 0.713 109.551 108.800 0.063 0.000 2.284 15 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.261 15 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.261 15 G C 0.395 175.288 174.900 -0.011 0.000 0.997 15 G CA 0.237 45.359 45.100 0.036 0.000 0.621 15 G HN 0.655 nan 8.290 nan 0.000 0.534 16 Q N 0.842 120.630 119.800 -0.021 0.000 2.368 16 Q HA 0.553 4.893 4.340 -0.001 0.000 0.237 16 Q C -0.063 175.888 176.000 -0.081 0.000 0.987 16 Q CA 0.437 56.213 55.803 -0.044 0.000 0.896 16 Q CB 0.510 29.225 28.738 -0.037 0.000 1.241 16 Q HN 0.282 nan 8.270 nan 0.000 0.485 17 T N 2.835 117.334 114.554 -0.092 0.000 2.859 17 T HA 0.617 4.966 4.350 -0.001 0.000 0.281 17 T C -0.528 174.091 174.700 -0.135 0.000 1.005 17 T CA -0.461 61.562 62.100 -0.129 0.000 1.025 17 T CB 0.681 69.476 68.868 -0.121 0.000 0.977 17 T HN 0.469 nan 8.240 nan 0.000 0.458 18 I N 0.959 121.423 120.570 -0.177 0.000 3.074 18 I HA 0.523 4.692 4.170 -0.001 0.000 0.310 18 I C -0.757 175.236 176.117 -0.206 0.000 1.153 18 I CA -0.696 60.498 61.300 -0.176 0.000 0.993 18 I CB 2.763 40.653 38.000 -0.184 0.000 1.237 18 I HN 0.548 nan 8.210 nan 0.000 0.443 19 T N 4.986 119.431 114.554 -0.181 0.000 3.143 19 T HA 0.514 4.863 4.350 -0.001 0.000 0.312 19 T C -0.622 173.980 174.700 -0.162 0.000 0.986 19 T CA -0.299 61.687 62.100 -0.191 0.000 1.024 19 T CB 0.855 69.638 68.868 -0.143 0.000 1.030 19 T HN 0.195 nan 8.240 nan 0.000 0.448 20 I N 3.379 123.822 120.570 -0.212 0.000 2.342 20 I HA 0.385 4.554 4.170 -0.001 0.000 0.291 20 I C 0.982 177.094 176.117 -0.009 0.000 1.010 20 I CA -0.564 60.670 61.300 -0.110 0.000 1.308 20 I CB 1.290 39.224 38.000 -0.109 0.000 1.400 20 I HN 0.619 nan 8.210 nan 0.000 0.488 21 S N 4.577 120.322 115.700 0.075 0.000 2.646 21 S HA 0.466 4.935 4.470 -0.001 0.000 0.276 21 S C -0.359 174.385 174.600 0.240 0.000 1.222 21 S CA -0.718 57.565 58.200 0.138 0.000 1.014 21 S CB 1.843 65.087 63.200 0.073 0.000 0.991 21 S HN 0.785 nan 8.310 nan 0.000 0.533 22 c N 3.347 122.089 118.600 0.238 0.000 3.493 22 c HA 0.400 4.969 4.570 -0.001 0.000 0.228 22 c C -0.455 173.696 174.090 0.102 0.000 1.227 22 c CA -0.863 55.574 56.329 0.179 0.000 1.291 22 c CB -1.730 40.879 42.510 0.165 0.000 1.820 22 c HN 0.909 nan 8.230 nan 0.000 0.547 23 N N 1.972 120.720 118.700 0.079 0.000 2.458 23 N HA 0.409 5.148 4.740 -0.001 0.000 0.258 23 N C 0.456 175.993 175.510 0.044 0.000 1.219 23 N CA 1.166 54.250 53.050 0.057 0.000 0.902 23 N CB 1.519 40.034 38.487 0.047 0.000 1.076 23 N HN 0.875 nan 8.380 nan 0.000 0.455 24 G N -0.251 108.572 108.800 0.038 0.000 2.947 24 G HA2 0.557 4.516 3.960 -0.001 0.000 0.293 24 G HA3 0.557 4.516 3.960 -0.001 0.000 0.293 24 G C -0.580 174.338 174.900 0.031 0.000 1.243 24 G CA -0.292 44.827 45.100 0.032 0.000 0.802 24 G HN 0.549 nan 8.290 nan 0.000 0.560 25 T N -2.442 112.131 114.554 0.032 0.000 2.762 25 T HA 0.594 4.943 4.350 -0.001 0.000 0.272 25 T C 0.304 175.019 174.700 0.024 0.000 0.982 25 T CA 0.357 62.474 62.100 0.027 0.000 1.013 25 T CB 1.127 70.012 68.868 0.029 0.000 1.309 25 T HN 1.234 nan 8.240 nan 0.000 0.572 26 S N 0.084 115.791 115.700 0.012 0.000 2.701 26 S HA 0.491 4.961 4.470 -0.001 0.000 0.317 26 S C 1.583 176.178 174.600 -0.008 0.000 1.149 26 S CA -0.192 58.001 58.200 -0.012 0.000 1.052 26 S CB -0.552 62.634 63.200 -0.022 0.000 1.257 26 S HN 2.041 nan 8.310 nan 0.000 0.532 27 G N 3.046 111.868 108.800 0.037 0.000 2.284 27 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.268 27 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.268 27 G C 0.893 175.745 174.900 -0.080 0.000 0.980 27 G CA 0.386 45.482 45.100 -0.007 0.000 0.631 27 G HN 1.235 nan 8.290 nan 0.000 0.548 28 G N -1.169 107.556 108.800 -0.125 0.000 2.796 28 G HA2 0.511 4.471 3.960 -0.001 0.000 0.210 28 G HA3 0.511 4.471 3.960 -0.001 0.000 0.210 28 G C 0.213 174.561 174.900 -0.920 0.000 1.146 28 G CA 0.376 45.180 45.100 -0.495 0.000 0.779 28 G HN 0.517 nan 8.290 nan 0.000 0.535 29 F N -0.779 119.176 119.950 0.008 0.000 2.631 29 F HA 0.371 4.897 4.527 -0.001 0.000 0.308 29 F C -1.275 174.538 175.800 0.022 0.000 1.097 29 F CA -1.306 56.702 58.000 0.012 0.000 0.952 29 F CB 1.754 40.756 39.000 0.004 0.000 1.307 29 F HN -0.204 nan 8.300 nan 0.000 0.450 30 D N 0.343 120.874 120.400 0.219 0.000 3.179 30 D HA 0.261 4.901 4.640 -0.001 0.000 0.267 30 D C -0.093 176.301 176.300 0.157 0.000 1.348 30 D CA 0.137 54.230 54.000 0.155 0.000 0.897 30 D CB 0.388 41.263 40.800 0.124 0.000 1.062 30 D HN 0.317 nan 8.370 nan 0.000 0.494 31 S N -0.173 115.617 115.700 0.150 0.000 2.711 31 S HA 0.153 4.622 4.470 -0.001 0.000 0.247 31 S C 0.327 174.964 174.600 0.062 0.000 1.079 31 S CA -0.480 57.779 58.200 0.099 0.000 1.050 31 S CB 0.621 63.841 63.200 0.034 0.000 0.885 31 S HN 0.080 nan 8.310 nan 0.000 0.498 32 V N 2.690 122.649 119.914 0.075 0.000 2.614 32 V HA 0.371 4.491 4.120 -0.001 0.000 0.291 32 V C 0.360 176.462 176.094 0.014 0.000 1.049 32 V CA 0.049 62.349 62.300 -0.000 0.000 1.038 32 V CB 1.208 33.042 31.823 0.018 0.000 0.980 32 V HN 0.447 nan 8.190 nan 0.000 0.481 33 S N 2.956 118.582 115.700 -0.123 0.000 2.566 33 S HA 0.705 5.174 4.470 -0.001 0.000 0.298 33 S C -1.381 173.017 174.600 -0.335 0.000 1.083 33 S CA -0.698 57.430 58.200 -0.120 0.000 0.978 33 S CB 1.519 64.641 63.200 -0.130 0.000 1.073 33 S HN 0.634 nan 8.310 nan 0.000 0.491 34 W N 1.119 122.286 121.300 -0.220 0.000 2.656 34 W HA 0.620 5.280 4.660 -0.001 0.000 0.327 34 W C -1.384 174.986 176.519 -0.247 0.000 1.041 34 W CA -0.508 56.792 57.345 -0.075 0.000 1.229 34 W CB 0.957 30.455 29.460 0.062 0.000 1.397 34 W HN 0.580 nan 8.180 nan 0.000 0.479 35 Y N 1.572 122.150 120.300 0.464 0.000 2.409 35 Y HA 0.335 4.884 4.550 -0.001 0.000 0.343 35 Y C 0.088 176.148 175.900 0.267 0.000 0.973 35 Y CA -1.297 57.001 58.100 0.331 0.000 1.064 35 Y CB 1.958 40.596 38.460 0.295 0.000 1.207 35 Y HN 0.283 nan 8.280 nan 0.000 0.452 36 Q N 3.460 123.369 119.800 0.182 0.000 2.271 36 Q HA 0.298 4.637 4.340 -0.001 0.000 0.258 36 Q C -1.263 174.697 176.000 -0.067 0.000 0.936 36 Q CA -0.763 54.889 55.803 -0.251 0.000 0.909 36 Q CB 1.556 30.102 28.738 -0.321 0.000 1.253 36 Q HN 0.821 nan 8.270 nan 0.000 0.440 37 Q N 2.929 122.676 119.800 -0.088 0.000 2.454 37 Q HA 0.314 4.653 4.340 -0.001 0.000 0.255 37 Q C -1.334 174.664 176.000 -0.003 0.000 1.034 37 Q CA -0.316 55.508 55.803 0.036 0.000 0.736 37 Q CB 1.382 30.235 28.738 0.191 0.000 1.210 37 Q HN 0.652 nan 8.270 nan 0.000 0.500 38 S N 4.584 120.282 115.700 -0.004 0.000 2.565 38 S HA 0.316 4.785 4.470 -0.001 0.000 0.276 38 S C -2.325 172.300 174.600 0.042 0.000 1.326 38 S CA -0.886 57.328 58.200 0.022 0.000 1.045 38 S CB 0.616 63.837 63.200 0.035 0.000 0.918 38 S HN 0.580 nan 8.310 nan 0.000 0.505 39 P HA -0.033 nan 4.420 nan 0.000 0.261 39 P C 0.907 178.236 177.300 0.050 0.000 1.158 39 P CA 1.114 64.251 63.100 0.062 0.000 0.758 39 P CB -0.208 31.538 31.700 0.077 0.000 0.763 40 G N 1.794 110.621 108.800 0.045 0.000 2.212 40 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.267 40 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.267 40 G C 0.197 175.111 174.900 0.022 0.000 1.002 40 G CA 0.699 45.818 45.100 0.032 0.000 0.729 40 G HN 0.587 nan 8.290 nan 0.000 0.517 41 K N -0.777 119.636 120.400 0.023 0.000 2.246 41 K HA 0.850 5.170 4.320 -0.001 0.000 0.239 41 K C 0.054 176.656 176.600 0.003 0.000 1.089 41 K CA -0.390 55.906 56.287 0.015 0.000 0.892 41 K CB 1.524 34.037 32.500 0.022 0.000 1.334 41 K HN 0.481 nan 8.250 nan 0.000 0.507 42 A N 1.339 124.158 122.820 -0.001 0.000 2.340 42 A HA 0.587 4.906 4.320 -0.001 0.000 0.331 42 A C -2.490 175.093 177.584 -0.001 0.000 1.140 42 A CA -1.644 50.382 52.037 -0.019 0.000 0.801 42 A CB 0.176 19.159 19.000 -0.027 0.000 1.234 42 A HN 0.381 nan 8.150 nan 0.000 0.469 43 P HA 0.088 nan 4.420 nan 0.000 0.269 43 P C -0.604 176.759 177.300 0.106 0.000 1.200 43 P CA 0.349 63.474 63.100 0.042 0.000 0.779 43 P CB 0.328 31.989 31.700 -0.065 0.000 0.841 44 K N 0.956 121.471 120.400 0.192 0.000 2.468 44 K HA 0.387 4.707 4.320 -0.001 0.000 0.252 44 K C -1.345 175.408 176.600 0.255 0.000 0.932 44 K CA -0.850 55.542 56.287 0.176 0.000 0.794 44 K CB 1.510 34.052 32.500 0.070 0.000 1.241 44 K HN 0.093 nan 8.250 nan 0.000 0.428 45 V N 5.685 125.729 119.914 0.217 0.000 2.508 45 V HA 0.065 4.185 4.120 -0.001 0.000 0.281 45 V C 0.988 177.085 176.094 0.005 0.000 1.041 45 V CA -0.170 62.160 62.300 0.050 0.000 1.016 45 V CB 0.988 32.862 31.823 0.086 0.000 0.984 45 V HN 0.854 nan 8.190 nan 0.000 0.478 46 M N 4.218 123.798 119.600 -0.034 0.000 2.800 46 M HA 0.325 4.805 4.480 -0.001 0.000 0.257 46 M C 0.087 176.380 176.300 -0.011 0.000 1.309 46 M CA 0.856 56.103 55.300 -0.088 0.000 1.202 46 M CB 0.472 32.993 32.600 -0.131 0.000 1.273 46 M HN 0.435 nan 8.290 nan 0.000 0.528 47 V N 1.098 121.058 119.914 0.076 0.000 2.971 47 V HA 0.619 4.738 4.120 -0.001 0.000 0.309 47 V C -1.372 174.817 176.094 0.158 0.000 1.130 47 V CA -0.906 61.437 62.300 0.073 0.000 0.964 47 V CB 2.828 34.740 31.823 0.149 0.000 1.029 47 V HN 0.336 nan 8.190 nan 0.000 0.427 48 F N -0.156 119.859 119.950 0.108 0.000 2.645 48 F HA 0.742 5.269 4.527 -0.001 0.000 0.310 48 F C -0.181 175.698 175.800 0.131 0.000 1.102 48 F CA -1.246 56.794 58.000 0.068 0.000 0.952 48 F CB 1.319 40.321 39.000 0.005 0.000 1.326 48 F HN 0.478 nan 8.300 nan 0.000 0.456 49 D N 1.673 122.285 120.400 0.353 0.000 2.701 49 D HA -0.141 4.498 4.640 -0.001 0.000 0.235 49 D C 0.925 177.357 176.300 0.220 0.000 1.155 49 D CA 1.303 55.460 54.000 0.261 0.000 0.649 49 D CB -1.014 39.948 40.800 0.270 0.000 1.050 49 D HN 0.987 nan 8.370 nan 0.000 0.425 50 V N -2.395 117.632 119.914 0.189 0.000 0.527 50 V HA -0.426 3.693 4.120 -0.001 0.000 0.092 50 V C 1.874 178.036 176.094 0.114 0.000 2.190 50 V CA 2.844 65.250 62.300 0.176 0.000 3.550 50 V CB -1.680 30.225 31.823 0.136 0.000 0.840 50 V HN 0.593 nan 8.190 nan 0.000 0.877 51 S N -1.526 114.180 115.700 0.010 0.000 2.589 51 S HA 0.288 4.757 4.470 -0.001 0.000 0.235 51 S C 0.258 174.695 174.600 -0.272 0.000 1.051 51 S CA 0.350 58.468 58.200 -0.138 0.000 0.978 51 S CB 0.160 63.240 63.200 -0.201 0.000 0.929 51 S HN 0.807 nan 8.310 nan 0.000 0.523 52 H N 2.150 121.016 119.070 -0.340 0.000 2.732 52 H HA 0.523 5.078 4.556 -0.001 0.000 0.351 52 H C 0.137 175.081 175.328 -0.641 0.000 1.090 52 H CA 0.218 55.935 56.048 -0.551 0.000 1.431 52 H CB 0.511 29.758 29.762 -0.859 0.000 1.447 52 H HN 0.179 nan 8.280 nan 0.000 0.582 53 R N 3.802 124.143 120.500 -0.265 0.000 2.343 53 R HA 0.282 4.621 4.340 -0.001 0.000 0.320 53 R C -2.410 173.902 176.300 0.020 0.000 0.956 53 R CA -1.971 54.055 56.100 -0.123 0.000 0.836 53 R CB 1.080 31.354 30.300 -0.043 0.000 1.151 53 R HN 0.517 nan 8.270 nan 0.000 0.450 54 P HA -0.077 nan 4.420 nan 0.000 0.269 54 P C -0.290 177.098 177.300 0.147 0.000 1.217 54 P CA -0.075 63.205 63.100 0.301 0.000 0.783 54 P CB 0.591 32.458 31.700 0.278 0.000 0.898 55 S N 0.910 116.688 115.700 0.131 0.000 2.525 55 S HA 0.353 4.822 4.470 -0.001 0.000 0.285 55 S C 1.173 175.811 174.600 0.063 0.000 1.283 55 S CA 0.949 59.200 58.200 0.084 0.000 1.072 55 S CB -1.374 61.869 63.200 0.072 0.000 0.867 55 S HN 0.866 nan 8.310 nan 0.000 0.492 56 G N 4.190 113.022 108.800 0.053 0.000 2.130 56 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.216 56 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.216 56 G C -0.111 174.812 174.900 0.038 0.000 0.999 56 G CA -0.070 45.057 45.100 0.044 0.000 0.686 56 G HN 0.692 nan 8.290 nan 0.000 0.515 57 I N 1.199 121.791 120.570 0.037 0.000 2.406 57 I HA 0.382 4.552 4.170 -0.001 0.000 0.290 57 I C 1.038 177.190 176.117 0.060 0.000 0.999 57 I CA -0.784 60.526 61.300 0.017 0.000 1.124 57 I CB 1.788 39.772 38.000 -0.027 0.000 1.289 57 I HN 0.144 nan 8.210 nan 0.000 0.441 58 S N 3.631 119.398 115.700 0.112 0.000 2.542 58 S HA -0.072 4.398 4.470 -0.001 0.000 0.287 58 S C 1.136 175.829 174.600 0.154 0.000 1.315 58 S CA 0.007 58.307 58.200 0.168 0.000 1.037 58 S CB 0.226 63.588 63.200 0.270 0.000 0.822 58 S HN 0.596 nan 8.310 nan 0.000 0.513 59 N N 2.617 121.364 118.700 0.079 0.000 2.521 59 N HA 0.024 4.764 4.740 -0.001 0.000 0.188 59 N C 1.197 176.702 175.510 -0.007 0.000 1.146 59 N CA 0.455 53.524 53.050 0.031 0.000 0.893 59 N CB -0.050 38.442 38.487 0.008 0.000 0.975 59 N HN 0.523 nan 8.380 nan 0.000 0.451 60 R N -0.593 119.897 120.500 -0.018 0.000 2.276 60 R HA 0.138 4.477 4.340 -0.001 0.000 0.196 60 R C -0.283 175.826 176.300 -0.317 0.000 0.961 60 R CA 0.178 56.160 56.100 -0.196 0.000 1.024 60 R CB -0.013 30.089 30.300 -0.330 0.000 0.940 60 R HN 0.080 nan 8.270 nan 0.000 0.480 61 F N 1.264 121.142 119.950 -0.120 0.000 2.390 61 F HA 0.218 4.745 4.527 -0.001 0.000 0.361 61 F C 0.546 176.248 175.800 -0.163 0.000 1.124 61 F CA -0.286 57.627 58.000 -0.144 0.000 1.149 61 F CB 1.419 40.361 39.000 -0.096 0.000 1.160 61 F HN -0.190 nan 8.300 nan 0.000 0.501 62 S N 2.560 118.198 115.700 -0.103 0.000 2.536 62 S HA 0.911 5.380 4.470 -0.001 0.000 0.298 62 S C -0.363 174.120 174.600 -0.196 0.000 1.083 62 S CA -0.476 57.644 58.200 -0.133 0.000 0.995 62 S CB 1.521 64.633 63.200 -0.146 0.000 1.058 62 S HN 0.837 nan 8.310 nan 0.000 0.488 63 G N 1.369 110.073 108.800 -0.160 0.000 2.620 63 G HA2 0.669 4.628 3.960 -0.001 0.000 0.301 63 G HA3 0.669 4.628 3.960 -0.001 0.000 0.301 63 G C -0.788 174.071 174.900 -0.068 0.000 1.347 63 G CA -0.321 44.688 45.100 -0.152 0.000 0.971 63 G HN 1.218 nan 8.290 nan 0.000 0.488 64 S N 0.388 116.077 115.700 -0.018 0.000 2.840 64 S HA 0.880 5.349 4.470 -0.001 0.000 0.307 64 S C -1.151 173.493 174.600 0.074 0.000 1.180 64 S CA -0.876 57.330 58.200 0.010 0.000 0.846 64 S CB 2.637 65.823 63.200 -0.022 0.000 1.233 64 S HN 0.771 nan 8.310 nan 0.000 0.548 65 K N -0.340 120.094 120.400 0.056 0.000 2.587 65 K HA 0.559 4.878 4.320 -0.001 0.000 0.276 65 K C -2.104 174.522 176.600 0.044 0.000 0.956 65 K CA -0.287 56.043 56.287 0.073 0.000 0.857 65 K CB 2.075 34.627 32.500 0.088 0.000 1.431 65 K HN 0.796 nan 8.250 nan 0.000 0.420 66 S N 1.367 117.093 115.700 0.043 0.000 2.706 66 S HA 0.543 5.012 4.470 -0.001 0.000 0.270 66 S C 0.147 174.762 174.600 0.025 0.000 1.163 66 S CA 0.698 58.914 58.200 0.027 0.000 1.042 66 S CB 0.530 63.742 63.200 0.019 0.000 1.079 66 S HN 1.113 nan 8.310 nan 0.000 0.474 67 G N 5.246 114.056 108.800 0.017 0.000 2.602 67 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.310 67 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.310 67 G C 0.298 175.208 174.900 0.017 0.000 1.183 67 G CA 0.600 45.706 45.100 0.011 0.000 0.979 67 G HN 0.722 nan 8.290 nan 0.000 0.545 68 N N 1.964 120.677 118.700 0.021 0.000 2.251 68 N HA 0.269 5.008 4.740 -0.001 0.000 0.217 68 N C 0.450 175.985 175.510 0.041 0.000 1.124 68 N CA 1.205 54.272 53.050 0.027 0.000 0.843 68 N CB 0.773 39.273 38.487 0.021 0.000 1.024 68 N HN 1.035 nan 8.380 nan 0.000 0.501 69 T N -2.103 112.481 114.554 0.050 0.000 2.890 69 T HA 0.781 5.130 4.350 -0.001 0.000 0.295 69 T C -0.425 174.332 174.700 0.095 0.000 0.993 69 T CA -0.774 61.367 62.100 0.069 0.000 0.979 69 T CB 1.987 70.889 68.868 0.057 0.000 0.967 69 T HN 0.051 nan 8.240 nan 0.000 0.441 70 A N 3.150 126.057 122.820 0.146 0.000 2.261 70 A HA 0.968 5.287 4.320 -0.001 0.000 0.323 70 A C 0.018 177.788 177.584 0.309 0.000 1.107 70 A CA -0.834 51.335 52.037 0.220 0.000 0.883 70 A CB 1.288 20.451 19.000 0.273 0.000 1.251 70 A HN 0.963 nan 8.150 nan 0.000 0.502 71 S N -1.202 114.668 115.700 0.283 0.000 2.588 71 S HA 0.649 5.118 4.470 -0.001 0.000 0.275 71 S C -1.577 172.834 174.600 -0.316 0.000 1.130 71 S CA -0.402 57.848 58.200 0.084 0.000 0.855 71 S CB 1.563 64.749 63.200 -0.024 0.000 1.116 71 S HN 0.858 nan 8.310 nan 0.000 0.472 72 L N 2.028 122.805 121.223 -0.743 0.000 2.372 72 L HA 0.629 4.968 4.340 -0.001 0.000 0.274 72 L C -0.995 175.529 176.870 -0.576 0.000 0.988 72 L CA 0.228 54.444 54.840 -1.039 0.000 0.833 72 L CB 1.597 42.519 42.059 -1.896 0.000 1.236 72 L HN 0.694 nan 8.230 nan 0.000 0.410 73 T N 6.576 120.874 114.554 -0.426 0.000 2.842 73 T HA 0.534 4.884 4.350 -0.001 0.000 0.308 73 T C 0.042 174.516 174.700 -0.376 0.000 1.041 73 T CA -0.122 61.777 62.100 -0.335 0.000 0.964 73 T CB 0.255 68.978 68.868 -0.241 0.000 0.972 73 T HN 0.373 nan 8.240 nan 0.000 0.460 74 I N 3.876 124.180 120.570 -0.444 0.000 2.337 74 I HA 0.225 4.394 4.170 -0.001 0.000 0.291 74 I C 0.780 176.655 176.117 -0.404 0.000 1.046 74 I CA -0.476 60.480 61.300 -0.572 0.000 1.324 74 I CB 0.710 38.321 38.000 -0.648 0.000 1.409 74 I HN 0.561 nan 8.210 nan 0.000 0.494 75 S N 4.240 119.714 115.700 -0.377 0.000 2.457 75 S HA 0.620 5.090 4.470 -0.001 0.000 0.289 75 S C 0.557 175.001 174.600 -0.260 0.000 1.163 75 S CA -0.289 57.756 58.200 -0.258 0.000 1.078 75 S CB 1.458 64.540 63.200 -0.198 0.000 0.987 75 S HN 1.132 nan 8.310 nan 0.000 0.482 76 G N 3.065 111.754 108.800 -0.184 0.000 2.422 76 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.290 76 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.290 76 G C -0.245 174.546 174.900 -0.182 0.000 1.059 76 G CA -0.531 44.490 45.100 -0.131 0.000 1.242 76 G HN 0.893 nan 8.290 nan 0.000 0.520 77 L N 2.067 123.216 121.223 -0.123 0.000 2.628 77 L HA 0.103 4.442 4.340 -0.001 0.000 0.274 77 L C 0.950 177.892 176.870 0.119 0.000 1.209 77 L CA -0.012 54.776 54.840 -0.088 0.000 0.930 77 L CB 0.194 42.221 42.059 -0.052 0.000 1.183 77 L HN 0.417 nan 8.230 nan 0.000 0.492 78 H N 3.488 122.549 119.070 -0.016 0.000 2.502 78 H HA 0.233 4.788 4.556 -0.001 0.000 0.338 78 H C 1.042 176.402 175.328 0.053 0.000 1.155 78 H CA -1.014 55.049 56.048 0.026 0.000 1.237 78 H CB 1.117 30.906 29.762 0.045 0.000 1.534 78 H HN 0.480 nan 8.280 nan 0.000 0.523 79 I N -0.455 120.225 120.570 0.183 0.000 2.208 79 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 79 I C 1.671 177.885 176.117 0.162 0.000 1.097 79 I CA 1.477 62.864 61.300 0.146 0.000 1.363 79 I CB -0.396 37.671 38.000 0.112 0.000 1.051 79 I HN 0.540 nan 8.210 nan 0.000 0.413 80 E N 1.132 121.440 120.200 0.180 0.000 2.510 80 E HA -0.198 4.152 4.350 -0.001 0.000 0.202 80 E C 0.499 177.229 176.600 0.218 0.000 1.072 80 E CA 0.961 57.469 56.400 0.179 0.000 0.883 80 E CB -0.576 29.230 29.700 0.176 0.000 0.818 80 E HN 0.608 nan 8.360 nan 0.000 0.548 81 D N 1.310 121.852 120.400 0.236 0.000 2.349 81 D HA 0.004 4.643 4.640 -0.001 0.000 0.215 81 D C 0.377 176.867 176.300 0.318 0.000 1.016 81 D CA 0.180 54.366 54.000 0.310 0.000 0.870 81 D CB 0.038 40.962 40.800 0.208 0.000 0.917 81 D HN 0.325 nan 8.370 nan 0.000 0.524 82 E N 0.162 120.493 120.200 0.218 0.000 2.437 82 E HA 0.323 4.672 4.350 -0.001 0.000 0.263 82 E C 0.555 177.258 176.600 0.172 0.000 1.030 82 E CA 0.254 56.766 56.400 0.187 0.000 0.934 82 E CB 0.436 30.220 29.700 0.141 0.000 0.943 82 E HN 0.188 nan 8.360 nan 0.000 0.444 83 G N 2.845 111.736 108.800 0.152 0.000 2.359 83 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.303 83 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.303 83 G C -1.637 173.292 174.900 0.047 0.000 1.293 83 G CA -0.788 44.347 45.100 0.058 0.000 0.964 83 G HN 0.531 nan 8.290 nan 0.000 0.531 84 D N -0.274 120.092 120.400 -0.056 0.000 2.193 84 D HA 0.655 5.294 4.640 -0.001 0.000 0.249 84 D C -0.835 175.303 176.300 -0.270 0.000 1.034 84 D CA 0.381 54.322 54.000 -0.098 0.000 0.902 84 D CB 1.085 41.828 40.800 -0.096 0.000 1.182 84 D HN 0.330 nan 8.370 nan 0.000 0.436 85 Y N 0.663 120.836 120.300 -0.211 0.000 2.391 85 Y HA 0.469 5.018 4.550 -0.001 0.000 0.341 85 Y C -0.650 175.151 175.900 -0.164 0.000 0.965 85 Y CA -0.865 57.240 58.100 0.008 0.000 1.067 85 Y CB 1.185 39.760 38.460 0.191 0.000 1.199 85 Y HN 0.184 nan 8.280 nan 0.000 0.450 86 F N 2.452 122.670 119.950 0.447 0.000 2.507 86 F HA 0.537 5.063 4.527 -0.001 0.000 0.325 86 F C -0.029 175.898 175.800 0.212 0.000 1.116 86 F CA -1.206 56.999 58.000 0.341 0.000 0.930 86 F CB 1.136 40.345 39.000 0.348 0.000 1.146 86 F HN 0.532 nan 8.300 nan 0.000 0.447 87 c N 1.423 120.004 118.600 -0.031 0.000 2.365 87 c HA 0.900 5.469 4.570 -0.001 0.000 0.351 87 c C 0.096 174.013 174.090 -0.287 0.000 1.240 87 c CA -0.685 55.248 56.329 -0.659 0.000 2.062 87 c CB 0.389 42.114 42.510 -1.309 0.000 2.387 87 c HN 0.929 nan 8.230 nan 0.000 0.537 88 S N 2.164 117.646 115.700 -0.363 0.000 2.549 88 S HA 0.786 5.255 4.470 -0.001 0.000 0.280 88 S C -0.873 173.544 174.600 -0.305 0.000 1.109 88 S CA -0.170 57.777 58.200 -0.422 0.000 0.905 88 S CB 1.767 64.535 63.200 -0.719 0.000 1.081 88 S HN 1.590 nan 8.310 nan 0.000 0.477 89 S N 1.730 117.273 115.700 -0.262 0.000 2.599 89 S HA 0.701 5.170 4.470 -0.001 0.000 0.287 89 S C -1.060 173.445 174.600 -0.159 0.000 1.105 89 S CA -0.743 57.367 58.200 -0.150 0.000 0.899 89 S CB 1.208 64.364 63.200 -0.073 0.000 1.100 89 S HN 0.948 nan 8.310 nan 0.000 0.482 90 L N 3.398 124.528 121.223 -0.154 0.000 2.436 90 L HA 0.632 4.971 4.340 -0.001 0.000 0.265 90 L C 0.458 177.165 176.870 -0.271 0.000 1.168 90 L CA 0.607 55.281 54.840 -0.277 0.000 0.815 90 L CB 1.230 43.027 42.059 -0.436 0.000 1.109 90 L HN 0.896 nan 8.230 nan 0.000 0.462 91 T N -0.950 113.436 114.554 -0.280 0.000 2.924 91 T HA 0.394 4.743 4.350 -0.001 0.000 0.291 91 T C 0.291 174.914 174.700 -0.128 0.000 1.045 91 T CA -0.190 61.849 62.100 -0.103 0.000 1.015 91 T CB 1.245 70.094 68.868 -0.032 0.000 1.103 91 T HN 0.647 nan 8.240 nan 0.000 0.496 92 D N 0.226 120.734 120.400 0.180 0.000 2.371 92 D HA -0.008 4.631 4.640 -0.001 0.000 0.234 92 D C 1.150 177.502 176.300 0.087 0.000 1.049 92 D CA 0.130 54.281 54.000 0.251 0.000 0.907 92 D CB -0.176 40.815 40.800 0.319 0.000 0.891 92 D HN 0.607 nan 8.370 nan 0.000 0.531 93 R N -0.365 120.146 120.500 0.017 0.000 2.432 93 R HA 0.219 4.558 4.340 -0.001 0.000 0.260 93 R C -0.399 175.879 176.300 -0.036 0.000 0.935 93 R CA -0.158 55.942 56.100 -0.000 0.000 1.080 93 R CB 0.342 30.644 30.300 0.004 0.000 1.155 93 R HN -0.086 nan 8.270 nan 0.000 0.531 94 S N 1.862 117.511 115.700 -0.086 0.000 3.734 94 S HA -0.096 4.373 4.470 -0.001 0.000 0.531 94 S C -0.792 173.752 174.600 -0.094 0.000 0.757 94 S CA 0.543 58.676 58.200 -0.112 0.000 1.388 94 S CB -0.536 62.621 63.200 -0.072 0.000 0.878 94 S HN 0.299 nan 8.310 nan 0.000 0.735 95 R N 0.914 121.365 120.500 -0.081 0.000 2.673 95 R HA 0.713 5.053 4.340 -0.001 0.000 0.281 95 R C -0.273 175.955 176.300 -0.121 0.000 0.991 95 R CA -0.665 55.352 56.100 -0.139 0.000 0.896 95 R CB 1.687 31.897 30.300 -0.149 0.000 1.201 95 R HN 0.557 nan 8.270 nan 0.000 0.457 96 I N 1.403 121.843 120.570 -0.217 0.000 2.689 96 I HA 0.576 4.746 4.170 -0.001 0.000 0.299 96 I C -1.350 174.593 176.117 -0.291 0.000 1.059 96 I CA -0.948 60.279 61.300 -0.121 0.000 1.055 96 I CB 1.668 39.639 38.000 -0.048 0.000 1.243 96 I HN 0.407 nan 8.210 nan 0.000 0.425 97 F N 3.589 123.534 119.950 -0.008 0.000 2.538 97 F HA 0.669 5.195 4.527 -0.001 0.000 0.325 97 F C 0.908 176.745 175.800 0.061 0.000 1.066 97 F CA -0.438 57.575 58.000 0.021 0.000 0.946 97 F CB 1.912 40.904 39.000 -0.012 0.000 1.199 97 F HN 0.440 nan 8.300 nan 0.000 0.473 98 G N 0.115 109.085 108.800 0.283 0.000 2.562 98 G HA2 0.386 4.345 3.960 -0.001 0.000 0.275 98 G HA3 0.386 4.345 3.960 -0.001 0.000 0.275 98 G C 0.967 176.047 174.900 0.300 0.000 1.196 98 G CA -0.254 44.971 45.100 0.209 0.000 0.908 98 G HN 0.923 nan 8.290 nan 0.000 0.524 99 G N -1.017 107.899 108.800 0.194 0.000 2.470 99 G HA2 0.410 4.370 3.960 -0.001 0.000 0.220 99 G HA3 0.410 4.370 3.960 -0.001 0.000 0.220 99 G C 1.043 176.051 174.900 0.179 0.000 1.121 99 G CA 1.077 46.288 45.100 0.184 0.000 0.766 99 G HN 2.054 nan 8.290 nan 0.000 0.553 100 G N -2.295 106.536 108.800 0.052 0.000 2.712 100 G HA2 0.195 4.154 3.960 -0.001 0.000 0.686 100 G HA3 0.195 4.154 3.960 -0.001 0.000 0.686 100 G C -0.596 174.184 174.900 -0.199 0.000 1.181 100 G CA -0.334 44.529 45.100 -0.394 0.000 0.762 100 G HN 0.652 nan 8.290 nan 0.000 0.641 101 T N 1.702 116.142 114.554 -0.191 0.000 2.864 101 T HA 0.480 4.829 4.350 -0.001 0.000 0.299 101 T C 0.332 175.033 174.700 0.002 0.000 1.011 101 T CA -0.569 61.510 62.100 -0.034 0.000 0.975 101 T CB 1.450 70.347 68.868 0.048 0.000 0.962 101 T HN 0.805 nan 8.240 nan 0.000 0.448 102 K N 3.599 123.991 120.400 -0.013 0.000 2.378 102 K HA 0.334 4.654 4.320 -0.001 0.000 0.288 102 K C -0.595 176.021 176.600 0.027 0.000 1.057 102 K CA -0.260 56.034 56.287 0.011 0.000 0.971 102 K CB 0.160 32.646 32.500 -0.023 0.000 0.975 102 K HN 0.303 nan 8.250 nan 0.000 0.475 103 V N 4.990 124.963 119.914 0.098 0.000 2.383 103 V HA 0.203 4.323 4.120 -0.001 0.000 0.275 103 V C -0.255 175.859 176.094 0.034 0.000 1.036 103 V CA -0.571 61.764 62.300 0.059 0.000 0.889 103 V CB 1.484 33.363 31.823 0.093 0.000 0.985 103 V HN 0.862 nan 8.190 nan 0.000 0.459 104 T N 4.796 119.334 114.554 -0.026 0.000 2.779 104 T HA 0.505 4.855 4.350 -0.001 0.000 0.280 104 T C -0.302 174.391 174.700 -0.011 0.000 0.987 104 T CA -0.366 61.706 62.100 -0.046 0.000 0.966 104 T CB 1.541 70.321 68.868 -0.147 0.000 0.933 104 T HN 0.318 nan 8.240 nan 0.000 0.442 105 V N 5.245 125.184 119.914 0.041 0.000 2.347 105 V HA 0.316 4.435 4.120 -0.001 0.000 0.280 105 V C 0.443 176.619 176.094 0.137 0.000 1.021 105 V CA -0.944 61.399 62.300 0.071 0.000 0.847 105 V CB 0.923 32.797 31.823 0.086 0.000 0.990 105 V HN 0.793 nan 8.190 nan 0.000 0.444 106 L N 4.125 125.439 121.223 0.152 0.000 2.578 106 L HA 0.148 4.487 4.340 -0.001 0.000 0.279 106 L C 1.425 178.440 176.870 0.240 0.000 1.227 106 L CA 0.916 55.924 54.840 0.279 0.000 0.900 106 L CB 0.160 42.341 42.059 0.203 0.000 1.144 106 L HN 0.853 nan 8.230 nan 0.000 0.496 107 G N 2.567 111.538 108.800 0.286 0.000 2.801 107 G HA2 0.151 4.110 3.960 -0.001 0.000 0.213 107 G HA3 0.151 4.110 3.960 -0.001 0.000 0.213 107 G C 0.001 174.856 174.900 -0.075 0.000 1.052 107 G CA -0.011 45.148 45.100 0.099 0.000 0.868 107 G HN 0.642 nan 8.290 nan 0.000 0.589 108 Q N 0.230 119.874 119.800 -0.259 0.000 2.379 108 Q HA 0.554 4.893 4.340 -0.001 0.000 0.278 108 Q C -3.212 172.681 176.000 -0.179 0.000 1.068 108 Q CA -2.212 53.400 55.803 -0.317 0.000 0.816 108 Q CB 2.185 30.610 28.738 -0.520 0.000 1.387 108 Q HN -0.160 nan 8.270 nan 0.000 0.413 109 P HA -0.068 nan 4.420 nan 0.000 0.263 109 P C -0.769 176.592 177.300 0.101 0.000 1.175 109 P CA 0.235 63.352 63.100 0.027 0.000 0.761 109 P CB 0.435 32.141 31.700 0.009 0.000 0.794 110 K N 1.747 122.253 120.400 0.176 0.000 2.527 110 K HA 0.275 4.594 4.320 -0.001 0.000 0.278 110 K C 0.013 176.749 176.600 0.226 0.000 0.981 110 K CA 0.429 56.874 56.287 0.262 0.000 1.009 110 K CB 0.175 32.793 32.500 0.197 0.000 0.895 110 K HN 0.486 nan 8.250 nan 0.000 0.493 111 A N 2.139 125.143 122.820 0.306 0.000 2.357 111 A HA 0.553 4.872 4.320 -0.001 0.000 0.295 111 A C -0.606 177.108 177.584 0.218 0.000 1.121 111 A CA -0.742 51.423 52.037 0.214 0.000 0.742 111 A CB 1.346 20.442 19.000 0.161 0.000 1.181 111 A HN 0.725 nan 8.150 nan 0.000 0.454 112 A N 4.709 127.627 122.820 0.163 0.000 2.477 112 A HA 0.617 4.936 4.320 -0.001 0.000 0.246 112 A C -1.998 175.599 177.584 0.022 0.000 1.078 112 A CA -0.968 51.133 52.037 0.107 0.000 0.770 112 A CB -0.437 18.627 19.000 0.107 0.000 1.011 112 A HN 0.623 nan 8.150 nan 0.000 0.494 113 P HA 0.105 nan 4.420 nan 0.000 0.272 113 P C -0.308 177.011 177.300 0.032 0.000 1.230 113 P CA -0.077 63.040 63.100 0.028 0.000 0.788 113 P CB 0.919 32.521 31.700 -0.164 0.000 0.949 114 S N 1.198 116.940 115.700 0.071 0.000 2.498 114 S HA 0.420 4.889 4.470 -0.001 0.000 0.324 114 S C -0.519 174.093 174.600 0.020 0.000 1.071 114 S CA -0.715 57.504 58.200 0.032 0.000 1.113 114 S CB -0.291 62.930 63.200 0.035 0.000 0.976 114 S HN 0.376 nan 8.310 nan 0.000 0.462 115 V N 4.361 124.261 119.914 -0.023 0.000 2.513 115 V HA 0.886 5.006 4.120 -0.001 0.000 0.299 115 V C -0.574 175.472 176.094 -0.080 0.000 1.035 115 V CA -0.034 62.235 62.300 -0.052 0.000 0.889 115 V CB 1.732 33.498 31.823 -0.094 0.000 0.988 115 V HN 0.792 nan 8.190 nan 0.000 0.440 116 T N 7.222 121.718 114.554 -0.096 0.000 2.893 116 T HA 0.662 5.012 4.350 -0.001 0.000 0.293 116 T C -1.235 173.322 174.700 -0.238 0.000 1.027 116 T CA -0.331 61.650 62.100 -0.198 0.000 0.988 116 T CB 1.466 70.190 68.868 -0.239 0.000 1.043 116 T HN 0.882 nan 8.240 nan 0.000 0.461 117 L N 3.246 124.277 121.223 -0.319 0.000 2.349 117 L HA 0.714 5.054 4.340 -0.001 0.000 0.278 117 L C -1.764 174.927 176.870 -0.299 0.000 0.996 117 L CA -0.757 53.965 54.840 -0.196 0.000 0.825 117 L CB 0.494 42.501 42.059 -0.088 0.000 1.243 117 L HN 0.548 nan 8.230 nan 0.000 0.412 118 F N 6.044 126.015 119.950 0.035 0.000 2.421 118 F HA 0.681 5.208 4.527 -0.001 0.000 0.337 118 F C -1.877 173.911 175.800 -0.019 0.000 1.105 118 F CA -1.812 56.199 58.000 0.017 0.000 1.049 118 F CB 1.063 40.065 39.000 0.002 0.000 1.139 118 F HN 0.428 nan 8.300 nan 0.000 0.479 119 P HA 0.288 nan 4.420 nan 0.000 0.279 119 P C -2.676 174.517 177.300 -0.179 0.000 1.276 119 P CA -1.628 61.423 63.100 -0.082 0.000 0.801 119 P CB 0.061 31.850 31.700 0.147 0.000 1.127 120 P HA 0.077 nan 4.420 nan 0.000 0.271 120 P C -0.185 177.047 177.300 -0.112 0.000 1.216 120 P CA 0.073 62.977 63.100 -0.327 0.000 0.776 120 P CB 0.067 31.449 31.700 -0.529 0.000 0.881 121 S N 0.928 116.589 115.700 -0.064 0.000 2.593 121 S HA 0.097 4.566 4.470 -0.001 0.000 0.269 121 S C 1.285 175.889 174.600 0.007 0.000 1.334 121 S CA -0.320 57.874 58.200 -0.010 0.000 1.015 121 S CB 0.268 63.455 63.200 -0.022 0.000 0.912 121 S HN 0.341 nan 8.310 nan 0.000 0.541 122 S N 1.332 117.053 115.700 0.035 0.000 2.383 122 S HA -0.143 4.326 4.470 -0.001 0.000 0.229 122 S C 1.859 176.474 174.600 0.024 0.000 1.030 122 S CA 1.503 59.730 58.200 0.045 0.000 1.002 122 S CB -0.521 62.708 63.200 0.049 0.000 0.829 122 S HN 0.831 nan 8.310 nan 0.000 0.467 123 E N 1.237 121.443 120.200 0.009 0.000 2.051 123 E HA -0.233 4.116 4.350 -0.001 0.000 0.192 123 E C 2.132 178.726 176.600 -0.010 0.000 0.991 123 E CA 1.142 57.541 56.400 -0.001 0.000 0.799 123 E CB -0.297 29.398 29.700 -0.008 0.000 0.748 123 E HN 0.650 nan 8.360 nan 0.000 0.449 124 E N 1.182 121.368 120.200 -0.024 0.000 2.153 124 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 124 E C 2.150 178.736 176.600 -0.024 0.000 0.988 124 E CA 0.595 56.973 56.400 -0.037 0.000 0.811 124 E CB -0.001 29.660 29.700 -0.066 0.000 0.746 124 E HN 0.218 nan 8.360 nan 0.000 0.466 125 L N 0.480 121.699 121.223 -0.006 0.000 2.313 125 L HA -0.101 4.238 4.340 -0.001 0.000 0.214 125 L C 2.390 179.278 176.870 0.031 0.000 1.119 125 L CA 0.417 55.272 54.840 0.025 0.000 0.809 125 L CB -0.112 41.988 42.059 0.069 0.000 0.933 125 L HN 0.144 nan 8.230 nan 0.000 0.449 126 Q N -0.175 119.638 119.800 0.021 0.000 2.331 126 Q HA 0.064 4.403 4.340 -0.001 0.000 0.203 126 Q C 1.882 177.887 176.000 0.009 0.000 0.944 126 Q CA 0.992 56.806 55.803 0.018 0.000 0.892 126 Q CB 0.137 28.885 28.738 0.016 0.000 0.983 126 Q HN 0.418 nan 8.270 nan 0.000 0.482 127 A N 0.872 123.693 122.820 0.000 0.000 2.370 127 A HA 0.073 4.392 4.320 -0.001 0.000 0.238 127 A C 0.438 178.019 177.584 -0.006 0.000 1.289 127 A CA 0.189 52.222 52.037 -0.007 0.000 0.885 127 A CB -0.412 18.578 19.000 -0.017 0.000 0.961 127 A HN 0.400 nan 8.150 nan 0.000 0.499 128 N N -1.154 117.548 118.700 0.004 0.000 2.741 128 N HA -0.165 4.575 4.740 -0.001 0.000 0.250 128 N C -0.355 175.155 175.510 -0.000 0.000 1.115 128 N CA 1.689 54.745 53.050 0.009 0.000 0.724 128 N CB -1.063 37.428 38.487 0.008 0.000 1.090 128 N HN 0.718 nan 8.380 nan 0.000 0.558 129 K N -1.014 119.378 120.400 -0.015 0.000 2.439 129 K HA 0.896 5.215 4.320 -0.001 0.000 0.260 129 K C -1.215 175.345 176.600 -0.067 0.000 1.032 129 K CA -0.456 55.808 56.287 -0.038 0.000 0.882 129 K CB 2.084 34.553 32.500 -0.051 0.000 1.420 129 K HN 0.082 nan 8.250 nan 0.000 0.455 130 A N 0.598 123.352 122.820 -0.110 0.000 2.540 130 A HA 0.638 4.957 4.320 -0.001 0.000 0.297 130 A C -1.406 176.035 177.584 -0.239 0.000 1.056 130 A CA -0.558 51.352 52.037 -0.210 0.000 0.700 130 A CB 1.884 20.738 19.000 -0.242 0.000 1.280 130 A HN 0.454 nan 8.150 nan 0.000 0.398 131 T N 2.911 117.298 114.554 -0.278 0.000 3.335 131 T HA 0.398 4.748 4.350 -0.001 0.000 0.321 131 T C -0.788 173.784 174.700 -0.214 0.000 0.960 131 T CA -0.298 61.673 62.100 -0.214 0.000 1.034 131 T CB 0.495 69.302 68.868 -0.103 0.000 1.040 131 T HN 0.530 nan 8.240 nan 0.000 0.454 132 L N 3.283 124.352 121.223 -0.258 0.000 2.313 132 L HA 0.504 4.843 4.340 -0.001 0.000 0.282 132 L C -0.017 176.918 176.870 0.109 0.000 1.092 132 L CA -0.836 53.937 54.840 -0.113 0.000 0.831 132 L CB 0.766 42.759 42.059 -0.110 0.000 1.159 132 L HN 0.335 nan 8.230 nan 0.000 0.442 133 V N 2.911 122.939 119.914 0.191 0.000 2.370 133 V HA 0.170 4.290 4.120 -0.001 0.000 0.279 133 V C -0.014 176.234 176.094 0.256 0.000 1.029 133 V CA -0.506 61.901 62.300 0.178 0.000 0.870 133 V CB 1.572 33.475 31.823 0.133 0.000 0.984 133 V HN 0.870 nan 8.190 nan 0.000 0.451 134 c N 7.943 126.647 118.600 0.174 0.000 2.271 134 c HA 0.723 5.292 4.570 -0.001 0.000 0.323 134 c C -0.335 173.753 174.090 -0.004 0.000 1.245 134 c CA -0.560 55.808 56.329 0.066 0.000 1.548 134 c CB -0.977 41.491 42.510 -0.069 0.000 2.214 134 c HN 0.854 nan 8.230 nan 0.000 0.477 135 L N 7.356 128.599 121.223 0.033 0.000 2.322 135 L HA 0.692 5.031 4.340 -0.001 0.000 0.281 135 L C -0.360 176.538 176.870 0.046 0.000 1.014 135 L CA -0.432 54.436 54.840 0.047 0.000 0.815 135 L CB 1.489 43.618 42.059 0.117 0.000 1.247 135 L HN 0.504 nan 8.230 nan 0.000 0.421 136 I N 2.065 122.689 120.570 0.090 0.000 2.498 136 I HA 0.621 4.791 4.170 -0.001 0.000 0.290 136 I C -0.359 175.941 176.117 0.305 0.000 1.032 136 I CA -0.298 61.095 61.300 0.154 0.000 1.073 136 I CB 2.108 40.157 38.000 0.083 0.000 1.251 136 I HN 0.658 nan 8.210 nan 0.000 0.426 137 S N 2.351 118.212 115.700 0.268 0.000 2.556 137 S HA 0.535 5.005 4.470 -0.001 0.000 0.271 137 S C -0.605 174.057 174.600 0.103 0.000 1.135 137 S CA -0.703 57.581 58.200 0.139 0.000 0.858 137 S CB 2.211 65.446 63.200 0.059 0.000 1.114 137 S HN 0.749 nan 8.310 nan 0.000 0.468 138 D N -0.158 120.194 120.400 -0.080 0.000 3.017 138 D HA -0.125 4.514 4.640 -0.001 0.000 0.220 138 D C -0.461 175.843 176.300 0.007 0.000 1.141 138 D CA 1.361 55.329 54.000 -0.054 0.000 0.848 138 D CB -1.893 38.910 40.800 0.004 0.000 1.102 138 D HN 0.621 nan 8.370 nan 0.000 0.427 139 F N -0.481 119.474 119.950 0.008 0.000 2.421 139 F HA 0.705 5.231 4.527 -0.001 0.000 0.337 139 F C -0.480 175.433 175.800 0.188 0.000 1.105 139 F CA -1.248 56.698 58.000 -0.090 0.000 1.049 139 F CB 1.144 39.864 39.000 -0.468 0.000 1.139 139 F HN -0.100 nan 8.300 nan 0.000 0.479 140 Y N 3.771 124.249 120.300 0.296 0.000 2.470 140 Y HA 0.547 5.096 4.550 -0.001 0.000 0.341 140 Y C -2.834 173.325 175.900 0.432 0.000 1.021 140 Y CA -2.647 55.668 58.100 0.358 0.000 1.025 140 Y CB 2.516 41.116 38.460 0.233 0.000 1.266 140 Y HN 0.448 nan 8.280 nan 0.000 0.448 141 P HA 0.115 nan 4.420 nan 0.000 0.272 141 P C -0.016 177.178 177.300 -0.176 0.000 1.248 141 P CA 0.260 62.964 63.100 -0.660 0.000 0.799 141 P CB 0.630 32.075 31.700 -0.426 0.000 0.997 142 G N -0.511 107.941 108.800 -0.580 0.000 3.574 142 G HA2 0.429 4.389 3.960 -0.001 0.000 0.262 142 G HA3 0.429 4.389 3.960 -0.001 0.000 0.262 142 G C -0.243 174.564 174.900 -0.155 0.000 1.231 142 G CA 0.090 44.802 45.100 -0.647 0.000 1.608 142 G HN 0.619 nan 8.290 nan 0.000 0.628 143 A N 0.105 122.967 122.820 0.071 0.000 2.375 143 A HA 0.770 5.090 4.320 -0.001 0.000 0.295 143 A C -0.514 177.085 177.584 0.025 0.000 1.066 143 A CA -0.504 51.547 52.037 0.024 0.000 0.722 143 A CB 1.673 20.641 19.000 -0.053 0.000 1.206 143 A HN 1.123 nan 8.150 nan 0.000 0.435 144 V N -0.905 118.969 119.914 -0.067 0.000 3.160 144 V HA 0.930 5.049 4.120 -0.001 0.000 0.310 144 V C -0.454 175.578 176.094 -0.104 0.000 1.181 144 V CA -0.682 61.519 62.300 -0.164 0.000 1.047 144 V CB 1.689 33.221 31.823 -0.485 0.000 1.068 144 V HN 0.723 nan 8.190 nan 0.000 0.441 145 T N 1.600 116.091 114.554 -0.105 0.000 2.864 145 T HA 0.571 4.920 4.350 -0.001 0.000 0.299 145 T C -0.616 174.033 174.700 -0.085 0.000 1.011 145 T CA -0.262 61.798 62.100 -0.067 0.000 0.975 145 T CB 1.221 70.060 68.868 -0.048 0.000 0.962 145 T HN 0.721 nan 8.240 nan 0.000 0.448 146 V N 3.294 123.172 119.914 -0.060 0.000 2.406 146 V HA 0.738 4.857 4.120 -0.001 0.000 0.272 146 V C 0.238 176.300 176.094 -0.053 0.000 1.043 146 V CA -0.617 61.627 62.300 -0.093 0.000 0.915 146 V CB 0.894 32.696 31.823 -0.035 0.000 0.988 146 V HN 1.017 nan 8.190 nan 0.000 0.466 147 A N 5.405 128.140 122.820 -0.142 0.000 2.335 147 A HA 0.743 5.063 4.320 -0.001 0.000 0.304 147 A C -1.282 176.226 177.584 -0.126 0.000 1.118 147 A CA -0.565 51.442 52.037 -0.050 0.000 0.757 147 A CB 0.673 19.655 19.000 -0.030 0.000 1.188 147 A HN 0.776 nan 8.150 nan 0.000 0.460 148 W N 1.568 122.886 121.300 0.030 0.000 2.449 148 W HA 0.649 5.309 4.660 -0.001 0.000 0.331 148 W C 0.324 176.873 176.519 0.050 0.000 1.119 148 W CA -0.101 57.276 57.345 0.053 0.000 1.240 148 W CB 1.523 31.025 29.460 0.069 0.000 1.251 148 W HN 0.520 nan 8.180 nan 0.000 0.576 149 K N 1.842 122.430 120.400 0.313 0.000 2.565 149 K HA 0.560 4.879 4.320 -0.001 0.000 0.249 149 K C -1.026 175.637 176.600 0.104 0.000 0.958 149 K CA -0.864 55.519 56.287 0.160 0.000 0.806 149 K CB 1.896 34.438 32.500 0.071 0.000 1.194 149 K HN 0.453 nan 8.250 nan 0.000 0.434 150 A N 3.768 126.557 122.820 -0.053 0.000 2.391 150 A HA 0.354 4.673 4.320 -0.001 0.000 0.316 150 A C -0.053 177.351 177.584 -0.299 0.000 1.381 150 A CA 0.116 51.875 52.037 -0.462 0.000 0.998 150 A CB -0.199 18.397 19.000 -0.673 0.000 1.147 150 A HN 0.935 nan 8.150 nan 0.000 0.545 151 D N 1.566 121.810 120.400 -0.260 0.000 4.566 151 D HA -0.218 4.421 4.640 -0.001 0.000 0.168 151 D C 1.356 177.632 176.300 -0.041 0.000 0.658 151 D CA 2.316 56.258 54.000 -0.096 0.000 1.285 151 D CB -1.307 39.478 40.800 -0.025 0.000 0.770 151 D HN 0.515 nan 8.370 nan 0.000 0.517 152 S N -0.847 114.842 115.700 -0.020 0.000 2.539 152 S HA 0.249 4.719 4.470 -0.001 0.000 0.226 152 S C 0.453 175.055 174.600 0.003 0.000 1.054 152 S CA 0.201 58.398 58.200 -0.005 0.000 0.910 152 S CB 0.746 63.946 63.200 -0.000 0.000 0.818 152 S HN 0.324 nan 8.310 nan 0.000 0.490 153 S N 3.472 119.174 115.700 0.004 0.000 2.565 153 S HA 0.421 4.890 4.470 -0.001 0.000 0.274 153 S C -2.583 172.033 174.600 0.025 0.000 1.309 153 S CA -0.963 57.247 58.200 0.018 0.000 1.043 153 S CB 0.826 64.042 63.200 0.027 0.000 0.939 153 S HN 0.128 nan 8.310 nan 0.000 0.504 154 P HA 0.343 nan 4.420 nan 0.000 0.274 154 P C -1.209 176.141 177.300 0.083 0.000 1.237 154 P CA -0.412 62.730 63.100 0.070 0.000 0.793 154 P CB 0.510 32.247 31.700 0.061 0.000 0.977 155 V N 3.070 123.062 119.914 0.131 0.000 2.623 155 V HA 0.264 4.384 4.120 -0.001 0.000 0.304 155 V C 0.673 176.843 176.094 0.127 0.000 1.054 155 V CA -0.277 62.095 62.300 0.120 0.000 0.882 155 V CB 1.842 33.748 31.823 0.139 0.000 1.002 155 V HN 0.525 nan 8.190 nan 0.000 0.424 156 K N 2.366 122.814 120.400 0.079 0.000 2.399 156 K HA 0.434 4.753 4.320 -0.001 0.000 0.196 156 K C 0.799 177.416 176.600 0.029 0.000 1.117 156 K CA 0.374 56.703 56.287 0.070 0.000 0.965 156 K CB 1.134 33.673 32.500 0.065 0.000 0.983 156 K HN 0.717 nan 8.250 nan 0.000 0.531 157 A N 0.803 123.631 122.820 0.013 0.000 2.401 157 A HA 0.466 4.786 4.320 -0.001 0.000 0.259 157 A C 1.003 178.556 177.584 -0.052 0.000 1.103 157 A CA 0.683 52.716 52.037 -0.008 0.000 0.789 157 A CB -0.223 18.779 19.000 0.005 0.000 1.035 157 A HN 0.490 nan 8.150 nan 0.000 0.491 158 G N 0.748 109.514 108.800 -0.057 0.000 2.155 158 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.257 158 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.257 158 G C 0.119 174.930 174.900 -0.148 0.000 0.983 158 G CA 0.261 45.303 45.100 -0.095 0.000 0.676 158 G HN 1.382 nan 8.290 nan 0.000 0.528 159 V N 1.250 121.089 119.914 -0.124 0.000 2.383 159 V HA 0.565 4.684 4.120 -0.001 0.000 0.275 159 V C -0.121 175.973 176.094 0.000 0.000 1.036 159 V CA -0.669 61.543 62.300 -0.146 0.000 0.889 159 V CB 1.643 33.408 31.823 -0.096 0.000 0.985 159 V HN 0.283 nan 8.190 nan 0.000 0.459 160 E N 2.687 122.922 120.200 0.058 0.000 2.199 160 E HA 0.610 4.959 4.350 -0.001 0.000 0.269 160 E C -0.681 176.055 176.600 0.226 0.000 0.899 160 E CA -0.456 56.028 56.400 0.140 0.000 0.772 160 E CB 2.279 32.061 29.700 0.137 0.000 1.155 160 E HN 0.598 nan 8.360 nan 0.000 0.408 161 T N 1.443 116.110 114.554 0.188 0.000 2.928 161 T HA 0.330 4.679 4.350 -0.001 0.000 0.296 161 T C -0.041 174.752 174.700 0.154 0.000 1.000 161 T CA -0.758 61.450 62.100 0.180 0.000 0.989 161 T CB 1.345 70.308 68.868 0.159 0.000 1.005 161 T HN 0.522 nan 8.240 nan 0.000 0.442 162 T N 0.809 115.460 114.554 0.160 0.000 2.849 162 T HA 0.440 4.790 4.350 -0.001 0.000 0.284 162 T C 0.349 175.127 174.700 0.131 0.000 1.004 162 T CA -0.598 61.590 62.100 0.146 0.000 1.021 162 T CB 0.487 69.452 68.868 0.161 0.000 1.013 162 T HN 0.399 nan 8.240 nan 0.000 0.527 163 T N 3.816 118.443 114.554 0.121 0.000 2.832 163 T HA 0.376 4.726 4.350 -0.001 0.000 0.296 163 T C -2.240 172.552 174.700 0.153 0.000 0.968 163 T CA -0.654 61.520 62.100 0.122 0.000 1.107 163 T CB 0.369 69.299 68.868 0.104 0.000 0.916 163 T HN 0.541 nan 8.240 nan 0.000 0.517 164 P HA 0.115 nan 4.420 nan 0.000 0.263 164 P C -0.584 176.878 177.300 0.270 0.000 1.175 164 P CA -0.048 63.211 63.100 0.265 0.000 0.761 164 P CB 0.355 32.219 31.700 0.272 0.000 0.794 165 S N 1.345 117.202 115.700 0.263 0.000 2.599 165 S HA 0.522 4.991 4.470 -0.001 0.000 0.287 165 S C -0.705 173.913 174.600 0.030 0.000 1.105 165 S CA -1.092 57.220 58.200 0.187 0.000 0.899 165 S CB 1.854 65.111 63.200 0.095 0.000 1.100 165 S HN 0.328 nan 8.310 nan 0.000 0.482 166 K N 0.792 121.116 120.400 -0.126 0.000 2.218 166 K HA 0.278 4.597 4.320 -0.001 0.000 0.276 166 K C -0.082 176.371 176.600 -0.244 0.000 1.022 166 K CA -0.273 55.762 56.287 -0.420 0.000 0.946 166 K CB 0.607 32.894 32.500 -0.356 0.000 1.000 166 K HN 0.734 nan 8.250 nan 0.000 0.468 167 Q N 0.353 119.989 119.800 -0.274 0.000 2.173 167 Q HA 0.105 4.445 4.340 -0.001 0.000 0.186 167 Q C 1.335 177.255 176.000 -0.133 0.000 1.018 167 Q CA -0.385 55.320 55.803 -0.163 0.000 1.064 167 Q CB 0.883 29.530 28.738 -0.151 0.000 1.130 167 Q HN 0.815 nan 8.270 nan 0.000 0.553 168 S N 0.118 115.763 115.700 -0.092 0.000 2.402 168 S HA -0.149 4.321 4.470 -0.001 0.000 0.229 168 S C 1.100 175.651 174.600 -0.081 0.000 1.021 168 S CA 1.432 59.588 58.200 -0.073 0.000 0.974 168 S CB -0.444 62.725 63.200 -0.051 0.000 0.800 168 S HN 0.723 nan 8.310 nan 0.000 0.484 169 N N 1.721 120.366 118.700 -0.092 0.000 2.314 169 N HA 0.100 4.840 4.740 -0.001 0.000 0.200 169 N C -0.063 175.371 175.510 -0.125 0.000 1.135 169 N CA 0.150 53.145 53.050 -0.092 0.000 0.835 169 N CB -0.813 37.629 38.487 -0.075 0.000 0.989 169 N HN 0.347 nan 8.380 nan 0.000 0.478 170 N N -1.162 117.440 118.700 -0.163 0.000 2.909 170 N HA -0.155 4.584 4.740 -0.001 0.000 0.242 170 N C -0.737 174.610 175.510 -0.272 0.000 0.975 170 N CA 0.883 53.805 53.050 -0.212 0.000 0.921 170 N CB -0.830 37.566 38.487 -0.152 0.000 1.112 170 N HN 0.465 nan 8.380 nan 0.000 0.581 171 K N 0.287 120.541 120.400 -0.244 0.000 2.179 171 K HA 0.399 4.719 4.320 -0.001 0.000 0.238 171 K C 0.158 176.488 176.600 -0.449 0.000 1.033 171 K CA -0.085 56.082 56.287 -0.199 0.000 0.926 171 K CB 0.368 32.793 32.500 -0.125 0.000 1.151 171 K HN 0.027 nan 8.250 nan 0.000 0.492 172 Y N -0.984 119.070 120.300 -0.410 0.000 2.468 172 Y HA 0.493 5.042 4.550 -0.001 0.000 0.342 172 Y C 0.005 175.245 175.900 -1.099 0.000 1.021 172 Y CA -0.756 56.938 58.100 -0.677 0.000 1.079 172 Y CB 2.230 40.289 38.460 -0.669 0.000 1.226 172 Y HN 0.617 nan 8.280 nan 0.000 0.460 173 A N 1.561 124.165 122.820 -0.360 0.000 2.454 173 A HA 0.988 5.308 4.320 -0.001 0.000 0.302 173 A C -1.431 176.285 177.584 0.219 0.000 1.079 173 A CA -0.376 51.620 52.037 -0.069 0.000 0.731 173 A CB 1.379 20.367 19.000 -0.020 0.000 1.299 173 A HN 0.959 nan 8.150 nan 0.000 0.413 174 A N 0.405 123.426 122.820 0.336 0.000 2.594 174 A HA 0.830 5.149 4.320 -0.001 0.000 0.295 174 A C -0.453 177.214 177.584 0.138 0.000 1.071 174 A CA 0.153 52.343 52.037 0.255 0.000 0.685 174 A CB 1.234 20.420 19.000 0.310 0.000 1.285 174 A HN 2.207 nan 8.150 nan 0.000 0.405 175 S N 0.169 115.915 115.700 0.077 0.000 2.521 175 S HA 0.826 5.296 4.470 -0.001 0.000 0.295 175 S C -0.535 174.019 174.600 -0.078 0.000 1.098 175 S CA -0.416 57.755 58.200 -0.049 0.000 0.999 175 S CB 1.685 64.818 63.200 -0.111 0.000 1.034 175 S HN 1.639 nan 8.310 nan 0.000 0.483 176 S N 1.896 117.518 115.700 -0.131 0.000 2.647 176 S HA 0.647 5.117 4.470 -0.001 0.000 0.300 176 S C -1.710 172.920 174.600 0.050 0.000 1.129 176 S CA -0.588 57.657 58.200 0.075 0.000 1.029 176 S CB 0.284 63.652 63.200 0.280 0.000 1.007 176 S HN 0.634 nan 8.310 nan 0.000 0.484 177 Y N 3.130 123.542 120.300 0.186 0.000 2.387 177 Y HA 0.682 5.232 4.550 -0.001 0.000 0.336 177 Y C -0.126 175.605 175.900 -0.282 0.000 1.067 177 Y CA -1.062 57.047 58.100 0.016 0.000 1.114 177 Y CB 1.429 39.868 38.460 -0.034 0.000 1.208 177 Y HN 0.514 nan 8.280 nan 0.000 0.458 178 L N 2.592 123.564 121.223 -0.419 0.000 2.401 178 L HA 0.509 4.848 4.340 -0.001 0.000 0.263 178 L C -0.787 175.822 176.870 -0.435 0.000 1.004 178 L CA -0.390 53.994 54.840 -0.759 0.000 0.881 178 L CB 0.778 41.833 42.059 -1.673 0.000 1.219 178 L HN 0.523 nan 8.230 nan 0.000 0.441 179 S N 5.177 120.714 115.700 -0.273 0.000 2.549 179 S HA 0.668 5.137 4.470 -0.001 0.000 0.279 179 S C -0.174 174.310 174.600 -0.194 0.000 1.321 179 S CA -0.164 57.916 58.200 -0.201 0.000 1.054 179 S CB 0.494 63.610 63.200 -0.141 0.000 0.899 179 S HN 0.564 nan 8.310 nan 0.000 0.497 180 L N 1.590 122.708 121.223 -0.175 0.000 2.359 180 L HA 0.552 4.891 4.340 -0.001 0.000 0.256 180 L C 0.425 177.267 176.870 -0.045 0.000 1.026 180 L CA -0.981 53.795 54.840 -0.106 0.000 0.828 180 L CB 2.394 44.375 42.059 -0.130 0.000 1.406 180 L HN 0.667 nan 8.230 nan 0.000 0.413 181 T N -3.043 111.525 114.554 0.024 0.000 2.913 181 T HA 0.312 4.662 4.350 -0.001 0.000 0.287 181 T C -2.114 172.651 174.700 0.109 0.000 1.008 181 T CA -1.686 60.443 62.100 0.048 0.000 1.067 181 T CB 1.546 70.448 68.868 0.057 0.000 0.996 181 T HN 0.294 nan 8.240 nan 0.000 0.513 182 P HA -0.064 nan 4.420 nan 0.000 0.218 182 P C 1.074 178.496 177.300 0.202 0.000 1.148 182 P CA 1.009 64.213 63.100 0.172 0.000 0.822 182 P CB 0.133 31.901 31.700 0.113 0.000 0.784 183 E N -0.483 119.802 120.200 0.142 0.000 2.016 183 E HA -0.149 4.200 4.350 -0.001 0.000 0.190 183 E C 2.202 178.903 176.600 0.168 0.000 0.985 183 E CA 1.064 57.537 56.400 0.122 0.000 0.802 183 E CB -0.967 28.784 29.700 0.084 0.000 0.762 183 E HN 0.285 nan 8.360 nan 0.000 0.448 184 Q N -0.293 119.627 119.800 0.201 0.000 2.133 184 Q HA -0.223 4.116 4.340 -0.001 0.000 0.208 184 Q C 1.952 178.215 176.000 0.439 0.000 0.991 184 Q CA 1.558 57.542 55.803 0.302 0.000 0.867 184 Q CB -0.419 28.477 28.738 0.263 0.000 0.911 184 Q HN 0.528 nan 8.270 nan 0.000 0.417 185 W N 1.275 122.663 121.300 0.148 0.000 2.425 185 W HA -0.152 4.507 4.660 -0.001 0.000 0.277 185 W C 1.073 177.713 176.519 0.202 0.000 1.231 185 W CA 0.899 58.319 57.345 0.126 0.000 1.248 185 W CB 0.154 29.608 29.460 -0.011 0.000 1.117 185 W HN 0.055 nan 8.180 nan 0.000 0.568 186 K N 0.160 120.553 120.400 -0.013 0.000 2.314 186 K HA -0.080 4.239 4.320 -0.001 0.000 0.198 186 K C 2.337 178.883 176.600 -0.090 0.000 1.045 186 K CA 1.251 57.445 56.287 -0.155 0.000 0.988 186 K CB 0.023 32.496 32.500 -0.045 0.000 0.783 186 K HN 0.044 nan 8.250 nan 0.000 0.484 187 S N -0.115 115.589 115.700 0.006 0.000 2.414 187 S HA -0.054 4.416 4.470 -0.001 0.000 0.227 187 S C 0.596 175.099 174.600 -0.162 0.000 1.022 187 S CA 0.266 58.422 58.200 -0.074 0.000 0.958 187 S CB -0.307 62.841 63.200 -0.087 0.000 0.797 187 S HN 0.212 nan 8.310 nan 0.000 0.493 188 H N 1.123 120.168 119.070 -0.040 0.000 2.481 188 H HA 0.460 5.015 4.556 -0.001 0.000 0.339 188 H C 1.151 176.390 175.328 -0.149 0.000 1.131 188 H CA -0.350 55.627 56.048 -0.118 0.000 1.301 188 H CB 1.003 30.606 29.762 -0.265 0.000 1.476 188 H HN 0.065 nan 8.280 nan 0.000 0.529 189 K N 0.996 121.378 120.400 -0.030 0.000 2.020 189 K HA -0.090 4.229 4.320 -0.001 0.000 0.212 189 K C 0.168 176.741 176.600 -0.044 0.000 1.050 189 K CA 1.791 58.048 56.287 -0.049 0.000 0.929 189 K CB 0.084 32.561 32.500 -0.038 0.000 0.714 189 K HN 0.712 nan 8.250 nan 0.000 0.443 190 S N -1.985 113.685 115.700 -0.050 0.000 2.643 190 S HA 0.490 4.960 4.470 -0.001 0.000 0.270 190 S C -1.549 173.033 174.600 -0.031 0.000 1.166 190 S CA -1.131 57.092 58.200 0.038 0.000 0.815 190 S CB 0.994 64.225 63.200 0.052 0.000 1.139 190 S HN 0.099 nan 8.310 nan 0.000 0.472 191 Y N 0.019 120.430 120.300 0.185 0.000 2.477 191 Y HA 0.699 5.248 4.550 -0.001 0.000 0.347 191 Y C -0.152 175.859 175.900 0.186 0.000 0.981 191 Y CA -0.541 57.697 58.100 0.230 0.000 1.033 191 Y CB 2.759 41.448 38.460 0.382 0.000 1.245 191 Y HN 0.777 nan 8.280 nan 0.000 0.455 192 S N 1.629 117.495 115.700 0.277 0.000 2.478 192 S HA 0.391 4.861 4.470 -0.001 0.000 0.312 192 S C -1.151 173.426 174.600 -0.039 0.000 1.094 192 S CA -0.637 57.623 58.200 0.099 0.000 1.081 192 S CB 1.194 64.417 63.200 0.037 0.000 1.007 192 S HN 0.746 nan 8.310 nan 0.000 0.475 193 c N 4.478 122.932 118.600 -0.244 0.000 2.273 193 c HA 0.527 5.097 4.570 -0.001 0.000 0.328 193 c C -0.432 173.428 174.090 -0.382 0.000 1.275 193 c CA -0.292 55.668 56.329 -0.615 0.000 1.704 193 c CB -0.602 41.455 42.510 -0.756 0.000 2.326 193 c HN 0.870 nan 8.230 nan 0.000 0.517 194 Q N 4.797 124.374 119.800 -0.371 0.000 2.394 194 Q HA 0.410 4.749 4.340 -0.001 0.000 0.261 194 Q C -0.455 175.416 176.000 -0.214 0.000 1.023 194 Q CA -0.328 55.342 55.803 -0.222 0.000 0.720 194 Q CB 1.879 30.534 28.738 -0.138 0.000 1.241 194 Q HN 0.796 nan 8.270 nan 0.000 0.483 195 V N 0.666 120.459 119.914 -0.201 0.000 2.432 195 V HA 0.559 4.678 4.120 -0.001 0.000 0.275 195 V C -0.313 175.704 176.094 -0.127 0.000 1.043 195 V CA 0.026 62.215 62.300 -0.184 0.000 0.925 195 V CB 1.485 33.173 31.823 -0.226 0.000 0.985 195 V HN 0.569 nan 8.190 nan 0.000 0.466 196 T N 6.727 121.218 114.554 -0.105 0.000 2.758 196 T HA 0.418 4.767 4.350 -0.001 0.000 0.285 196 T C -0.561 174.116 174.700 -0.039 0.000 0.981 196 T CA -0.017 62.044 62.100 -0.064 0.000 0.965 196 T CB 0.002 68.835 68.868 -0.059 0.000 0.927 196 T HN 0.963 nan 8.240 nan 0.000 0.448 197 H N 3.362 122.354 119.070 -0.130 0.000 3.013 197 H HA 0.149 4.705 4.556 -0.001 0.000 0.326 197 H C -0.538 174.750 175.328 -0.066 0.000 0.973 197 H CA -0.398 55.573 56.048 -0.128 0.000 1.369 197 H CB 0.729 30.388 29.762 -0.170 0.000 1.598 197 H HN 0.634 nan 8.280 nan 0.000 0.518 198 E N 3.871 123.782 120.200 -0.481 0.000 2.230 198 E HA -0.214 4.136 4.350 -0.001 0.000 0.206 198 E C 1.073 177.569 176.600 -0.174 0.000 1.309 198 E CA 1.178 57.356 56.400 -0.369 0.000 0.697 198 E CB -1.712 27.687 29.700 -0.501 0.000 1.146 198 E HN 1.171 nan 8.360 nan 0.000 0.363 199 G N -0.886 107.843 108.800 -0.119 0.000 2.377 199 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.250 199 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.250 199 G C 0.454 175.326 174.900 -0.047 0.000 1.039 199 G CA 0.611 45.669 45.100 -0.070 0.000 0.625 199 G HN 0.507 nan 8.290 nan 0.000 0.526 200 S N 0.621 116.298 115.700 -0.038 0.000 2.554 200 S HA 0.660 5.130 4.470 -0.001 0.000 0.278 200 S C -0.068 174.528 174.600 -0.007 0.000 1.242 200 S CA 0.124 58.318 58.200 -0.009 0.000 1.051 200 S CB 1.885 65.096 63.200 0.019 0.000 0.986 200 S HN 0.427 nan 8.310 nan 0.000 0.502 201 T N 2.637 117.181 114.554 -0.016 0.000 2.847 201 T HA 0.442 4.792 4.350 -0.001 0.000 0.291 201 T C -0.228 174.451 174.700 -0.036 0.000 0.998 201 T CA -0.422 61.659 62.100 -0.032 0.000 0.967 201 T CB 0.896 69.740 68.868 -0.040 0.000 0.954 201 T HN 0.322 nan 8.240 nan 0.000 0.441 202 V N 3.055 122.940 119.914 -0.049 0.000 2.863 202 V HA 0.604 4.723 4.120 -0.001 0.000 0.307 202 V C 0.240 176.286 176.094 -0.079 0.000 1.061 202 V CA -0.647 61.620 62.300 -0.056 0.000 1.024 202 V CB 1.719 33.507 31.823 -0.058 0.000 1.049 202 V HN 0.857 nan 8.190 nan 0.000 0.471 203 E N 2.034 122.191 120.200 -0.073 0.000 2.313 203 E HA 0.373 4.722 4.350 -0.001 0.000 0.280 203 E C -1.520 175.036 176.600 -0.074 0.000 0.898 203 E CA -0.735 55.614 56.400 -0.084 0.000 0.803 203 E CB 1.511 31.173 29.700 -0.063 0.000 1.286 203 E HN 0.480 nan 8.360 nan 0.000 0.401 204 K N 1.636 121.980 120.400 -0.094 0.000 2.238 204 K HA 0.630 4.949 4.320 -0.001 0.000 0.239 204 K C -0.865 175.710 176.600 -0.043 0.000 0.987 204 K CA -0.757 55.487 56.287 -0.073 0.000 0.857 204 K CB 2.072 34.513 32.500 -0.098 0.000 1.154 204 K HN 0.516 nan 8.250 nan 0.000 0.439 205 T N 0.375 114.929 114.554 0.000 0.000 3.071 205 T HA 0.316 4.665 4.350 -0.001 0.000 0.311 205 T C -0.751 174.017 174.700 0.113 0.000 1.042 205 T CA -0.804 61.336 62.100 0.066 0.000 1.028 205 T CB 1.384 70.287 68.868 0.058 0.000 1.068 205 T HN 0.333 nan 8.240 nan 0.000 0.451 206 V N 0.691 120.735 119.914 0.217 0.000 2.427 206 V HA 0.984 5.103 4.120 -0.001 0.000 0.286 206 V C 0.028 176.345 176.094 0.371 0.000 1.034 206 V CA -1.083 61.394 62.300 0.296 0.000 0.893 206 V CB 0.998 33.040 31.823 0.364 0.000 0.982 206 V HN 1.066 nan 8.190 nan 0.000 0.452 207 A N 4.726 127.706 122.820 0.267 0.000 2.303 207 A HA 0.844 5.163 4.320 -0.001 0.000 0.320 207 A C -1.577 176.049 177.584 0.070 0.000 1.192 207 A CA -1.812 50.305 52.037 0.133 0.000 0.821 207 A CB 1.471 20.510 19.000 0.064 0.000 1.188 207 A HN 0.709 nan 8.150 nan 0.000 0.492 208 P HA -0.107 nan 4.420 nan 0.000 0.218 208 P C 1.134 178.354 177.300 -0.133 0.000 1.148 208 P CA 1.691 64.468 63.100 -0.539 0.000 0.822 208 P CB -0.357 30.599 31.700 -1.240 0.000 0.784 209 T N 0.000 114.489 114.554 -0.109 0.000 3.816 209 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 209 T CA 0.000 62.076 62.100 -0.039 0.000 1.349 209 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658