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 3c60_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVTQSPRNKV AVTGGKVTLS cNQTNNHNNM YWYRQDTGHG LRLIHYSYGA DATA SEQUENCE GSTEKGDIPD GYKASRPSQE NFSLILELAT PSQTSVYFcA SGDFWGDTLY DATA SEQUENCE FGAGTRLSVL EDLKNVFPPE VAVFEPSEAE ISHTQKATLV cLATGFYPDH DATA SEQUENCE VELSWWVNGK EVHSGVCTDP QPLKEQPALN DSRYALSSRL RVSATFWQNP DATA SEQUENCE RNHFRcQVQF YGLSENDEWT QDRAKPVTQI VSAEAW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.556 177.584 -0.047 0.000 1.274 1 A CA 0.000 51.993 52.037 -0.074 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 2 V N 1.054 120.971 119.914 0.004 0.000 2.555 2 V HA 0.840 4.960 4.120 -0.001 0.000 0.302 2 V C -0.474 175.648 176.094 0.047 0.000 1.038 2 V CA 0.680 62.994 62.300 0.024 0.000 0.887 2 V CB 1.614 33.464 31.823 0.045 0.000 0.991 2 V HN 1.831 nan 8.190 nan 0.000 0.434 3 T N 3.472 118.052 114.554 0.044 0.000 2.912 3 T HA 0.639 4.989 4.350 -0.001 0.000 0.299 3 T C -0.969 173.774 174.700 0.071 0.000 1.052 3 T CA -0.779 61.354 62.100 0.056 0.000 0.996 3 T CB 1.793 70.686 68.868 0.042 0.000 1.070 3 T HN 0.732 nan 8.240 nan 0.000 0.465 4 Q N 1.202 121.053 119.800 0.085 0.000 2.316 4 Q HA 0.705 5.045 4.340 -0.001 0.000 0.264 4 Q C -0.966 175.085 176.000 0.086 0.000 0.987 4 Q CA -0.904 54.975 55.803 0.128 0.000 0.852 4 Q CB 2.227 31.068 28.738 0.172 0.000 1.287 4 Q HN 0.691 nan 8.270 nan 0.000 0.448 5 S N 3.227 118.980 115.700 0.088 0.000 2.594 5 S HA 0.534 5.004 4.470 -0.001 0.000 0.296 5 S C -2.492 172.118 174.600 0.017 0.000 1.124 5 S CA -1.120 57.102 58.200 0.037 0.000 1.011 5 S CB 1.516 64.734 63.200 0.031 0.000 1.016 5 S HN 0.439 nan 8.310 nan 0.000 0.485 6 P HA 0.363 nan 4.420 nan 0.000 0.281 6 P C 0.251 177.518 177.300 -0.055 0.000 1.249 6 P CA -0.652 62.427 63.100 -0.034 0.000 0.810 6 P CB 0.921 32.592 31.700 -0.048 0.000 1.008 7 R N 1.621 122.068 120.500 -0.089 0.000 2.115 7 R HA 0.018 4.358 4.340 -0.001 0.000 0.230 7 R C 0.726 176.881 176.300 -0.242 0.000 1.111 7 R CA 1.111 57.124 56.100 -0.145 0.000 0.976 7 R CB -0.575 29.620 30.300 -0.175 0.000 0.870 7 R HN 0.703 nan 8.270 nan 0.000 0.445 8 N N -0.368 118.173 118.700 -0.266 0.000 2.555 8 N HA 0.381 5.121 4.740 -0.001 0.000 0.265 8 N C -1.510 173.924 175.510 -0.128 0.000 1.135 8 N CA -0.796 52.074 53.050 -0.299 0.000 0.925 8 N CB 2.333 40.473 38.487 -0.577 0.000 1.662 8 N HN -0.297 nan 8.380 nan 0.000 0.489 9 K N 0.542 120.928 120.400 -0.024 0.000 2.587 9 K HA 0.457 4.776 4.320 -0.001 0.000 0.276 9 K C -1.793 174.847 176.600 0.068 0.000 0.956 9 K CA -0.480 55.818 56.287 0.018 0.000 0.857 9 K CB 2.428 34.913 32.500 -0.026 0.000 1.431 9 K HN 0.432 nan 8.250 nan 0.000 0.420 10 V N 1.160 121.087 119.914 0.021 0.000 2.667 10 V HA 0.979 5.099 4.120 -0.001 0.000 0.308 10 V C -0.617 175.476 176.094 -0.003 0.000 1.048 10 V CA -0.771 61.531 62.300 0.004 0.000 0.928 10 V CB 1.512 33.306 31.823 -0.050 0.000 1.004 10 V HN 0.854 nan 8.190 nan 0.000 0.444 11 A N 2.504 125.329 122.820 0.008 0.000 2.574 11 A HA 0.732 5.051 4.320 -0.001 0.000 0.297 11 A C -1.060 176.535 177.584 0.018 0.000 1.062 11 A CA -0.524 51.515 52.037 0.002 0.000 0.686 11 A CB 1.861 20.851 19.000 -0.017 0.000 1.285 11 A HN 1.052 nan 8.150 nan 0.000 0.403 12 V N 1.687 121.612 119.914 0.019 0.000 2.649 12 V HA 0.508 4.628 4.120 -0.001 0.000 0.292 12 V C 1.040 177.144 176.094 0.016 0.000 1.055 12 V CA 0.671 62.990 62.300 0.031 0.000 1.023 12 V CB 1.250 33.095 31.823 0.037 0.000 0.992 12 V HN 1.236 nan 8.190 nan 0.000 0.480 13 T N 4.950 119.519 114.554 0.024 0.000 2.848 13 T HA 0.238 4.587 4.350 -0.001 0.000 0.340 13 T C 1.361 176.060 174.700 -0.002 0.000 1.091 13 T CA 1.476 63.583 62.100 0.011 0.000 1.123 13 T CB -0.064 68.816 68.868 0.021 0.000 1.042 13 T HN 2.271 nan 8.240 nan 0.000 0.544 14 G N 2.049 110.840 108.800 -0.016 0.000 2.196 14 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.268 14 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.268 14 G C 0.772 175.655 174.900 -0.029 0.000 0.975 14 G CA 0.743 45.830 45.100 -0.022 0.000 0.648 14 G HN 1.201 nan 8.290 nan 0.000 0.538 15 G N -0.321 108.461 108.800 -0.030 0.000 2.467 15 G HA2 0.475 4.434 3.960 -0.001 0.000 0.243 15 G HA3 0.475 4.434 3.960 -0.001 0.000 0.243 15 G C 0.191 175.057 174.900 -0.056 0.000 1.521 15 G CA 0.699 45.777 45.100 -0.036 0.000 1.055 15 G HN 1.133 nan 8.290 nan 0.000 0.553 16 K N -0.892 119.469 120.400 -0.065 0.000 2.729 16 K HA 0.421 4.741 4.320 -0.001 0.000 0.269 16 K C -1.157 175.384 176.600 -0.098 0.000 1.065 16 K CA -0.390 55.846 56.287 -0.085 0.000 1.000 16 K CB 1.206 33.664 32.500 -0.069 0.000 1.283 16 K HN 0.312 nan 8.250 nan 0.000 0.491 17 V N 2.133 121.968 119.914 -0.133 0.000 2.713 17 V HA 0.638 4.758 4.120 -0.001 0.000 0.307 17 V C -0.216 175.765 176.094 -0.189 0.000 1.052 17 V CA -0.719 61.489 62.300 -0.153 0.000 0.967 17 V CB 1.925 33.641 31.823 -0.179 0.000 1.019 17 V HN 0.775 nan 8.190 nan 0.000 0.459 18 T N 4.730 119.174 114.554 -0.184 0.000 3.008 18 T HA 0.485 4.835 4.350 -0.001 0.000 0.328 18 T C -0.538 174.021 174.700 -0.233 0.000 1.020 18 T CA -0.250 61.726 62.100 -0.207 0.000 1.043 18 T CB 0.422 69.205 68.868 -0.141 0.000 1.010 18 T HN 0.395 nan 8.240 nan 0.000 0.466 19 L N 2.765 123.763 121.223 -0.375 0.000 2.290 19 L HA 0.565 4.905 4.340 -0.001 0.000 0.284 19 L C 0.710 177.425 176.870 -0.258 0.000 1.078 19 L CA -0.414 54.191 54.840 -0.391 0.000 0.815 19 L CB 1.247 42.850 42.059 -0.761 0.000 1.162 19 L HN 0.497 nan 8.230 nan 0.000 0.435 20 S N 2.680 118.374 115.700 -0.010 0.000 2.593 20 S HA 0.616 5.086 4.470 -0.001 0.000 0.297 20 S C -0.924 173.863 174.600 0.311 0.000 1.112 20 S CA -0.509 57.763 58.200 0.120 0.000 1.043 20 S CB 1.557 64.792 63.200 0.058 0.000 1.054 20 S HN 0.731 nan 8.310 nan 0.000 0.516 21 c N 4.899 123.683 118.600 0.307 0.000 2.642 21 c HA 0.663 5.232 4.570 -0.001 0.000 0.344 21 c C -1.359 172.818 174.090 0.144 0.000 1.110 21 c CA -0.697 55.770 56.329 0.230 0.000 1.298 21 c CB 0.723 43.338 42.510 0.175 0.000 1.827 21 c HN 0.947 nan 8.230 nan 0.000 0.467 22 N N 5.068 123.821 118.700 0.087 0.000 2.504 22 N HA 0.282 5.021 4.740 -0.001 0.000 0.280 22 N C -1.270 174.255 175.510 0.024 0.000 1.052 22 N CA -0.033 53.051 53.050 0.058 0.000 0.887 22 N CB 1.906 40.422 38.487 0.048 0.000 1.323 22 N HN 0.928 nan 8.380 nan 0.000 0.509 23 Q N 3.295 123.099 119.800 0.006 0.000 2.245 23 Q HA 0.345 4.685 4.340 -0.001 0.000 0.256 23 Q C -0.485 175.468 176.000 -0.079 0.000 0.942 23 Q CA -0.148 55.631 55.803 -0.040 0.000 0.896 23 Q CB 1.593 30.303 28.738 -0.047 0.000 1.272 23 Q HN 0.513 nan 8.270 nan 0.000 0.442 24 T N 2.171 116.658 114.554 -0.112 0.000 2.739 24 T HA -0.059 4.291 4.350 -0.001 0.000 0.246 24 T C -0.062 174.518 174.700 -0.199 0.000 1.058 24 T CA 1.060 63.085 62.100 -0.124 0.000 1.184 24 T CB -0.478 68.325 68.868 -0.108 0.000 0.887 24 T HN 0.868 nan 8.240 nan 0.000 0.408 25 N N 3.151 121.664 118.700 -0.311 0.000 2.142 25 N HA -0.095 4.645 4.740 -0.001 0.000 0.282 25 N C -0.675 174.536 175.510 -0.500 0.000 1.342 25 N CA 0.223 52.985 53.050 -0.480 0.000 0.831 25 N CB -0.957 37.044 38.487 -0.810 0.000 1.083 25 N HN 0.369 nan 8.380 nan 0.000 0.492 26 N N 1.553 120.081 118.700 -0.285 0.000 2.526 26 N HA -0.073 4.667 4.740 -0.001 0.000 0.302 26 N C -0.686 174.773 175.510 -0.085 0.000 1.232 26 N CA 0.150 53.105 53.050 -0.159 0.000 1.127 26 N CB -0.323 38.108 38.487 -0.093 0.000 1.476 26 N HN 0.601 nan 8.380 nan 0.000 0.498 27 H N 0.235 119.219 119.070 -0.142 0.000 2.463 27 H HA 0.149 4.705 4.556 -0.001 0.000 0.332 27 H C 0.454 175.658 175.328 -0.207 0.000 1.127 27 H CA -0.983 54.961 56.048 -0.173 0.000 1.238 27 H CB 1.441 31.127 29.762 -0.127 0.000 1.478 27 H HN 0.402 nan 8.280 nan 0.000 0.499 28 N N 0.965 119.537 118.700 -0.213 0.000 2.251 28 N HA -0.073 4.666 4.740 -0.001 0.000 0.181 28 N C -0.245 175.144 175.510 -0.201 0.000 1.019 28 N CA 0.490 53.367 53.050 -0.288 0.000 0.862 28 N CB 0.261 38.334 38.487 -0.691 0.000 0.992 28 N HN 0.519 nan 8.380 nan 0.000 0.429 29 N N 0.410 118.999 118.700 -0.185 0.000 2.509 29 N HA 0.390 5.130 4.740 -0.001 0.000 0.287 29 N C -0.827 174.564 175.510 -0.199 0.000 1.121 29 N CA -0.037 52.900 53.050 -0.189 0.000 0.977 29 N CB 1.238 39.704 38.487 -0.035 0.000 1.167 29 N HN -0.046 nan 8.380 nan 0.000 0.476 30 M N 1.929 121.231 119.600 -0.497 0.000 2.433 30 M HA 0.382 4.862 4.480 -0.001 0.000 0.290 30 M C -1.772 174.236 176.300 -0.487 0.000 1.173 30 M CA -0.635 54.474 55.300 -0.320 0.000 0.905 30 M CB 2.028 34.447 32.600 -0.302 0.000 1.692 30 M HN 0.484 nan 8.290 nan 0.000 0.462 31 Y N -0.474 119.814 120.300 -0.021 0.000 2.576 31 Y HA 0.531 5.081 4.550 -0.001 0.000 0.346 31 Y C -1.365 174.461 175.900 -0.124 0.000 1.018 31 Y CA -1.093 57.005 58.100 -0.003 0.000 1.050 31 Y CB 1.521 39.833 38.460 -0.246 0.000 1.280 31 Y HN 0.652 nan 8.280 nan 0.000 0.474 32 W N 2.209 123.624 121.300 0.192 0.000 2.463 32 W HA 0.561 5.220 4.660 -0.001 0.000 0.316 32 W C -1.471 175.063 176.519 0.024 0.000 1.004 32 W CA -0.560 56.856 57.345 0.120 0.000 1.309 32 W CB 0.955 30.416 29.460 0.003 0.000 1.288 32 W HN 0.425 nan 8.180 nan 0.000 0.423 33 Y N 1.959 122.532 120.300 0.456 0.000 2.496 33 Y HA 0.565 5.115 4.550 -0.001 0.000 0.331 33 Y C 0.388 176.491 175.900 0.338 0.000 1.140 33 Y CA -1.158 57.155 58.100 0.355 0.000 1.166 33 Y CB 1.753 40.440 38.460 0.377 0.000 1.249 33 Y HN 0.163 nan 8.280 nan 0.000 0.479 34 R N 2.640 123.336 120.500 0.327 0.000 2.409 34 R HA 0.270 4.609 4.340 -0.001 0.000 0.313 34 R C -1.328 174.997 176.300 0.041 0.000 0.953 34 R CA -0.654 55.436 56.100 -0.016 0.000 0.849 34 R CB 1.187 31.381 30.300 -0.177 0.000 1.171 34 R HN 0.810 nan 8.270 nan 0.000 0.458 35 Q N 3.869 123.694 119.800 0.042 0.000 2.243 35 Q HA 0.219 4.559 4.340 -0.001 0.000 0.252 35 Q C -1.102 174.912 176.000 0.022 0.000 0.909 35 Q CA -0.107 55.747 55.803 0.084 0.000 0.922 35 Q CB 1.161 30.030 28.738 0.218 0.000 1.215 35 Q HN 0.666 nan 8.270 nan 0.000 0.427 36 D N 1.916 122.348 120.400 0.054 0.000 2.812 36 D HA 0.298 4.938 4.640 -0.001 0.000 0.318 36 D C -1.035 175.287 176.300 0.037 0.000 1.234 36 D CA -0.565 53.474 54.000 0.064 0.000 0.989 36 D CB 1.475 42.360 40.800 0.143 0.000 1.442 36 D HN 0.417 nan 8.370 nan 0.000 0.537 37 T N -0.818 113.743 114.554 0.011 0.000 2.824 37 T HA 0.512 4.862 4.350 -0.001 0.000 0.280 37 T C 0.915 175.494 174.700 -0.201 0.000 0.995 37 T CA 0.388 62.452 62.100 -0.059 0.000 1.009 37 T CB 1.300 70.144 68.868 -0.040 0.000 0.955 37 T HN 0.720 nan 8.240 nan 0.000 0.452 38 G N 1.792 110.453 108.800 -0.232 0.000 2.159 38 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.256 38 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.256 38 G C 0.432 174.964 174.900 -0.613 0.000 0.977 38 G CA 0.360 45.216 45.100 -0.407 0.000 0.652 38 G HN 0.829 nan 8.290 nan 0.000 0.531 39 H N -1.157 117.914 119.070 0.002 0.000 3.935 39 H HA 0.330 4.886 4.556 -0.001 0.000 0.264 39 H C 1.947 177.272 175.328 -0.005 0.000 1.148 39 H CA 0.751 56.802 56.048 0.006 0.000 1.177 39 H CB 0.200 29.973 29.762 0.018 0.000 1.511 39 H HN 1.332 nan 8.280 nan 0.000 0.745 40 G N 2.406 111.237 108.800 0.053 0.000 2.634 40 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.309 40 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.309 40 G C 0.009 174.920 174.900 0.018 0.000 1.265 40 G CA 0.419 45.519 45.100 -0.000 0.000 0.998 40 G HN 0.201 nan 8.290 nan 0.000 0.551 41 L N 0.963 122.167 121.223 -0.033 0.000 2.307 41 L HA 0.652 4.991 4.340 -0.001 0.000 0.282 41 L C 0.771 177.704 176.870 0.104 0.000 1.051 41 L CA -0.441 54.390 54.840 -0.016 0.000 0.804 41 L CB 1.429 43.340 42.059 -0.247 0.000 1.197 41 L HN 0.522 nan 8.230 nan 0.000 0.431 42 R N 2.651 123.301 120.500 0.251 0.000 2.628 42 R HA 0.507 4.847 4.340 -0.001 0.000 0.288 42 R C -1.243 175.300 176.300 0.405 0.000 0.980 42 R CA -0.997 55.266 56.100 0.272 0.000 0.891 42 R CB 2.713 33.080 30.300 0.112 0.000 1.188 42 R HN 0.349 nan 8.270 nan 0.000 0.450 43 L N 3.659 125.041 121.223 0.264 0.000 2.305 43 L HA 0.328 4.668 4.340 -0.001 0.000 0.281 43 L C 0.271 177.090 176.870 -0.085 0.000 1.085 43 L CA 0.420 55.199 54.840 -0.101 0.000 0.813 43 L CB 0.801 42.745 42.059 -0.191 0.000 1.157 43 L HN 0.737 nan 8.230 nan 0.000 0.436 44 I N 2.373 122.861 120.570 -0.137 0.000 3.136 44 I HA 0.198 4.367 4.170 -0.001 0.000 0.262 44 I C -0.054 175.848 176.117 -0.359 0.000 1.132 44 I CA -0.261 60.853 61.300 -0.310 0.000 1.450 44 I CB 0.162 37.882 38.000 -0.467 0.000 1.315 44 I HN 0.574 nan 8.210 nan 0.000 0.460 45 H N -1.083 118.087 119.070 0.167 0.000 3.046 45 H HA 0.476 5.031 4.556 -0.001 0.000 0.363 45 H C -1.530 174.052 175.328 0.423 0.000 1.203 45 H CA -0.700 55.508 56.048 0.266 0.000 1.169 45 H CB 2.224 32.126 29.762 0.233 0.000 1.851 45 H HN 0.057 nan 8.280 nan 0.000 0.546 46 Y N -0.618 119.750 120.300 0.113 0.000 2.705 46 Y HA 0.778 5.327 4.550 -0.001 0.000 0.332 46 Y C -0.831 174.710 175.900 -0.599 0.000 1.157 46 Y CA -1.156 56.750 58.100 -0.324 0.000 1.091 46 Y CB 1.921 39.977 38.460 -0.673 0.000 1.301 46 Y HN 0.507 nan 8.280 nan 0.000 0.488 47 S N -0.371 114.801 115.700 -0.880 0.000 2.566 47 S HA 0.365 4.835 4.470 -0.001 0.000 0.273 47 S C -1.365 172.828 174.600 -0.679 0.000 1.157 47 S CA -0.650 57.021 58.200 -0.883 0.000 0.938 47 S CB 0.588 63.175 63.200 -1.021 0.000 1.087 47 S HN 0.662 nan 8.310 nan 0.000 0.474 48 Y N 3.277 123.401 120.300 -0.293 0.000 2.546 48 Y HA 0.477 5.027 4.550 -0.000 0.000 0.287 48 Y C 1.643 177.469 175.900 -0.124 0.000 1.158 48 Y CA 0.567 58.570 58.100 -0.161 0.000 1.307 48 Y CB 0.072 38.467 38.460 -0.108 0.000 1.036 48 Y HN 1.029 nan 8.280 nan 0.000 0.532 49 G N -1.319 107.427 108.800 -0.090 0.000 2.320 49 G HA2 0.421 4.381 3.960 -0.001 0.000 0.297 49 G HA3 0.421 4.381 3.960 -0.001 0.000 0.297 49 G C -1.329 173.510 174.900 -0.100 0.000 1.344 49 G CA -0.746 44.309 45.100 -0.075 0.000 0.851 49 G HN 0.194 nan 8.290 nan 0.000 0.567 50 A N -0.740 122.043 122.820 -0.062 0.000 2.584 50 A HA 0.531 4.851 4.320 -0.001 0.000 0.239 50 A C 1.923 179.482 177.584 -0.042 0.000 1.043 50 A CA 2.391 54.402 52.037 -0.044 0.000 0.756 50 A CB -0.449 18.538 19.000 -0.022 0.000 0.963 50 A HN 2.915 nan 8.150 nan 0.000 0.511 51 G N 0.984 109.760 108.800 -0.040 0.000 2.234 51 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.260 51 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.260 51 G C 0.655 175.517 174.900 -0.063 0.000 0.987 51 G CA 0.969 46.046 45.100 -0.039 0.000 0.625 51 G HN 2.016 nan 8.290 nan 0.000 0.532 52 S N 0.446 116.087 115.700 -0.099 0.000 2.525 52 S HA 0.791 5.260 4.470 -0.001 0.000 0.290 52 S C -0.022 174.433 174.600 -0.242 0.000 1.152 52 S CA 0.996 59.107 58.200 -0.149 0.000 1.072 52 S CB 1.600 64.721 63.200 -0.132 0.000 1.027 52 S HN 1.615 nan 8.310 nan 0.000 0.500 53 T N 1.317 115.710 114.554 -0.269 0.000 3.295 53 T HA 0.577 4.927 4.350 -0.001 0.000 0.331 53 T C -1.337 173.135 174.700 -0.380 0.000 1.142 53 T CA -0.830 61.087 62.100 -0.306 0.000 1.078 53 T CB 1.470 70.241 68.868 -0.161 0.000 1.150 53 T HN 0.493 nan 8.240 nan 0.000 0.465 54 E N 1.208 121.056 120.200 -0.586 0.000 2.256 54 E HA 0.536 4.886 4.350 -0.001 0.000 0.267 54 E C -0.865 175.573 176.600 -0.270 0.000 0.892 54 E CA -0.891 55.115 56.400 -0.656 0.000 0.775 54 E CB 1.745 30.552 29.700 -1.488 0.000 1.207 54 E HN 0.595 nan 8.360 nan 0.000 0.420 55 K N 1.189 121.592 120.400 0.005 0.000 2.322 55 K HA 0.451 4.771 4.320 -0.001 0.000 0.283 55 K C 0.421 177.205 176.600 0.308 0.000 1.042 55 K CA -0.189 56.255 56.287 0.262 0.000 0.958 55 K CB 1.191 33.802 32.500 0.186 0.000 0.984 55 K HN 0.609 nan 8.250 nan 0.000 0.473 56 G N 1.249 110.189 108.800 0.234 0.000 2.666 56 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.207 56 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.207 56 G C 0.184 175.140 174.900 0.092 0.000 1.481 56 G CA -0.271 44.943 45.100 0.190 0.000 1.071 56 G HN 0.610 nan 8.290 nan 0.000 0.572 57 D N -0.291 120.136 120.400 0.046 0.000 2.289 57 D HA -0.005 4.634 4.640 -0.001 0.000 0.207 57 D C 1.117 177.423 176.300 0.011 0.000 0.966 57 D CA 0.840 54.865 54.000 0.041 0.000 0.868 57 D CB 0.445 41.273 40.800 0.048 0.000 0.943 57 D HN 0.388 nan 8.370 nan 0.000 0.514 58 I N -1.917 118.634 120.570 -0.032 0.000 2.782 58 I HA 0.289 4.458 4.170 -0.001 0.000 0.279 58 I C -2.472 173.572 176.117 -0.123 0.000 1.247 58 I CA -1.726 59.546 61.300 -0.047 0.000 1.062 58 I CB 2.095 40.065 38.000 -0.049 0.000 1.421 58 I HN -0.351 nan 8.210 nan 0.000 0.558 59 P HA 0.071 nan 4.420 nan 0.000 0.234 59 P C -0.010 177.355 177.300 0.109 0.000 1.175 59 P CA 0.358 63.365 63.100 -0.156 0.000 0.801 59 P CB 0.244 31.948 31.700 0.007 0.000 0.891 60 D N 0.906 121.385 120.400 0.132 0.000 2.533 60 D HA 0.203 4.842 4.640 -0.001 0.000 0.236 60 D C 1.749 178.188 176.300 0.232 0.000 1.137 60 D CA 2.046 56.140 54.000 0.157 0.000 0.867 60 D CB -0.202 40.662 40.800 0.106 0.000 1.170 60 D HN 0.240 nan 8.370 nan 0.000 0.474 61 G N 1.385 110.257 108.800 0.120 0.000 2.205 61 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.261 61 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.261 61 G C -0.128 174.683 174.900 -0.148 0.000 0.980 61 G CA 0.326 45.401 45.100 -0.042 0.000 0.632 61 G HN 0.452 nan 8.290 nan 0.000 0.533 62 Y N -0.186 120.146 120.300 0.053 0.000 2.570 62 Y HA 0.778 5.327 4.550 -0.001 0.000 0.345 62 Y C 0.480 176.506 175.900 0.210 0.000 1.014 62 Y CA -1.132 57.013 58.100 0.075 0.000 1.063 62 Y CB 1.636 40.117 38.460 0.034 0.000 1.272 62 Y HN 0.029 nan 8.280 nan 0.000 0.477 63 K N 0.916 121.450 120.400 0.224 0.000 2.426 63 K HA 0.916 5.235 4.320 -0.001 0.000 0.251 63 K C -1.330 175.214 176.600 -0.093 0.000 0.941 63 K CA -1.048 55.245 56.287 0.010 0.000 0.808 63 K CB 2.675 35.149 32.500 -0.043 0.000 1.265 63 K HN 0.760 nan 8.250 nan 0.000 0.432 64 A N 0.659 123.326 122.820 -0.256 0.000 2.423 64 A HA 0.756 5.076 4.320 -0.001 0.000 0.304 64 A C -1.259 176.314 177.584 -0.019 0.000 1.104 64 A CA -0.639 51.312 52.037 -0.145 0.000 0.757 64 A CB 1.965 20.938 19.000 -0.044 0.000 1.313 64 A HN 0.452 nan 8.150 nan 0.000 0.423 65 S N -0.419 115.343 115.700 0.104 0.000 2.614 65 S HA 0.575 5.044 4.470 -0.001 0.000 0.275 65 S C -0.964 173.829 174.600 0.321 0.000 1.161 65 S CA -0.524 57.759 58.200 0.138 0.000 0.969 65 S CB 1.200 64.420 63.200 0.032 0.000 1.059 65 S HN 0.795 nan 8.310 nan 0.000 0.482 66 R N 5.610 126.230 120.500 0.200 0.000 3.194 66 R HA 0.431 4.770 4.340 -0.001 0.000 0.306 66 R C -1.706 174.631 176.300 0.061 0.000 1.347 66 R CA -2.155 54.032 56.100 0.145 0.000 1.540 66 R CB 0.281 30.534 30.300 -0.078 0.000 1.352 66 R HN 0.458 nan 8.270 nan 0.000 0.621 67 P HA -0.170 nan 4.420 nan 0.000 0.212 67 P C 0.354 177.668 177.300 0.024 0.000 1.178 67 P CA 1.024 64.146 63.100 0.037 0.000 0.915 67 P CB 0.248 31.971 31.700 0.039 0.000 0.788 68 S N -2.300 113.420 115.700 0.033 0.000 2.719 68 S HA 0.189 4.658 4.470 -0.001 0.000 0.285 68 S C 1.333 175.938 174.600 0.008 0.000 1.137 68 S CA -0.550 57.661 58.200 0.018 0.000 1.012 68 S CB 0.796 64.010 63.200 0.022 0.000 1.134 68 S HN -0.068 nan 8.310 nan 0.000 0.544 69 Q N 0.538 120.336 119.800 -0.004 0.000 2.165 69 Q HA 0.013 4.353 4.340 -0.001 0.000 0.197 69 Q C 1.786 177.776 176.000 -0.016 0.000 0.952 69 Q CA 1.378 57.167 55.803 -0.022 0.000 0.848 69 Q CB -0.276 28.445 28.738 -0.028 0.000 0.931 69 Q HN 0.937 nan 8.270 nan 0.000 0.470 70 E N -0.356 119.841 120.200 -0.004 0.000 2.502 70 E HA 0.033 4.382 4.350 -0.001 0.000 0.194 70 E C -0.030 176.595 176.600 0.042 0.000 1.062 70 E CA 0.093 56.493 56.400 0.001 0.000 0.867 70 E CB 0.231 29.923 29.700 -0.014 0.000 0.888 70 E HN -0.012 nan 8.360 nan 0.000 0.510 71 N N 0.783 119.526 118.700 0.071 0.000 2.399 71 N HA 0.260 4.999 4.740 -0.001 0.000 0.284 71 N C -2.086 173.568 175.510 0.241 0.000 1.025 71 N CA -0.484 52.644 53.050 0.130 0.000 0.885 71 N CB 1.592 40.135 38.487 0.093 0.000 1.339 71 N HN 0.043 nan 8.380 nan 0.000 0.487 72 F N 2.113 122.122 119.950 0.099 0.000 2.539 72 F HA 0.464 4.990 4.527 -0.001 0.000 0.318 72 F C -0.665 175.356 175.800 0.368 0.000 1.135 72 F CA -1.097 57.003 58.000 0.167 0.000 0.915 72 F CB 1.110 40.180 39.000 0.117 0.000 1.176 72 F HN 0.317 nan 8.300 nan 0.000 0.440 73 S N 6.202 121.919 115.700 0.028 0.000 2.521 73 S HA 0.751 5.221 4.470 -0.001 0.000 0.295 73 S C -1.426 172.864 174.600 -0.515 0.000 1.098 73 S CA -0.824 57.297 58.200 -0.132 0.000 0.999 73 S CB 2.021 65.184 63.200 -0.061 0.000 1.034 73 S HN 0.804 nan 8.310 nan 0.000 0.483 74 L N 3.096 123.761 121.223 -0.929 0.000 2.312 74 L HA 0.685 5.025 4.340 -0.001 0.000 0.281 74 L C -1.182 175.374 176.870 -0.524 0.000 1.070 74 L CA -0.500 53.797 54.840 -0.906 0.000 0.805 74 L CB 0.532 41.702 42.059 -1.483 0.000 1.174 74 L HN 0.789 nan 8.230 nan 0.000 0.434 75 I N 5.853 126.245 120.570 -0.296 0.000 2.436 75 I HA 0.329 4.498 4.170 -0.001 0.000 0.289 75 I C -1.277 174.737 176.117 -0.173 0.000 1.010 75 I CA -0.690 60.481 61.300 -0.215 0.000 1.098 75 I CB 1.767 39.675 38.000 -0.153 0.000 1.266 75 I HN 0.391 nan 8.210 nan 0.000 0.434 76 L N 6.784 127.876 121.223 -0.219 0.000 2.316 76 L HA 0.409 4.748 4.340 -0.001 0.000 0.280 76 L C 0.727 177.486 176.870 -0.186 0.000 1.006 76 L CA -0.118 54.566 54.840 -0.259 0.000 0.836 76 L CB 1.082 42.932 42.059 -0.348 0.000 1.221 76 L HN 0.564 nan 8.230 nan 0.000 0.418 77 E N 2.912 123.021 120.200 -0.152 0.000 2.044 77 E HA 0.129 4.478 4.350 -0.001 0.000 0.209 77 E C 0.142 176.680 176.600 -0.104 0.000 0.917 77 E CA 0.161 56.497 56.400 -0.108 0.000 0.963 77 E CB 0.039 29.691 29.700 -0.081 0.000 0.919 77 E HN 0.353 nan 8.360 nan 0.000 0.528 78 L N 2.503 123.672 121.223 -0.089 0.000 2.450 78 L HA 0.077 4.417 4.340 -0.001 0.000 0.256 78 L C 0.262 177.076 176.870 -0.094 0.000 1.374 78 L CA -0.739 54.057 54.840 -0.074 0.000 1.210 78 L CB -0.677 41.349 42.059 -0.054 0.000 1.394 78 L HN 0.217 nan 8.230 nan 0.000 0.438 79 A N 2.193 124.951 122.820 -0.104 0.000 2.583 79 A HA 0.333 4.652 4.320 -0.001 0.000 0.231 79 A C 0.697 178.239 177.584 -0.070 0.000 1.065 79 A CA 0.518 52.486 52.037 -0.115 0.000 0.760 79 A CB 0.140 19.082 19.000 -0.097 0.000 1.001 79 A HN 0.635 nan 8.150 nan 0.000 0.509 80 T N -1.801 112.717 114.554 -0.061 0.000 2.841 80 T HA 0.694 5.043 4.350 -0.001 0.000 0.296 80 T C -2.243 172.466 174.700 0.015 0.000 1.166 80 T CA -0.805 61.284 62.100 -0.018 0.000 1.007 80 T CB 1.808 70.666 68.868 -0.017 0.000 1.253 80 T HN 0.352 nan 8.240 nan 0.000 0.511 81 P HA -0.123 nan 4.420 nan 0.000 0.216 81 P C 1.712 179.060 177.300 0.079 0.000 1.153 81 P CA 1.610 64.749 63.100 0.065 0.000 0.848 81 P CB -0.289 31.452 31.700 0.069 0.000 0.787 82 S N -0.238 115.503 115.700 0.069 0.000 2.488 82 S HA -0.173 4.296 4.470 -0.001 0.000 0.246 82 S C 1.646 176.317 174.600 0.119 0.000 0.992 82 S CA 0.885 59.137 58.200 0.086 0.000 0.963 82 S CB -1.178 62.065 63.200 0.071 0.000 0.754 82 S HN 0.349 nan 8.310 nan 0.000 0.519 83 Q N 0.993 120.860 119.800 0.112 0.000 2.204 83 Q HA 0.172 4.512 4.340 -0.001 0.000 0.209 83 Q C -0.496 175.653 176.000 0.249 0.000 0.861 83 Q CA -0.004 55.914 55.803 0.192 0.000 0.971 83 Q CB 0.350 29.110 28.738 0.038 0.000 1.095 83 Q HN 0.405 nan 8.270 nan 0.000 0.486 84 T N 1.518 116.178 114.554 0.177 0.000 2.780 84 T HA 0.373 4.723 4.350 -0.001 0.000 0.294 84 T C 0.161 174.944 174.700 0.140 0.000 0.949 84 T CA -0.006 62.198 62.100 0.174 0.000 1.074 84 T CB 1.045 69.996 68.868 0.138 0.000 0.910 84 T HN 0.394 nan 8.240 nan 0.000 0.501 85 S N 1.976 117.748 115.700 0.119 0.000 2.640 85 S HA 0.356 4.825 4.470 -0.001 0.000 0.276 85 S C -1.637 172.891 174.600 -0.121 0.000 1.170 85 S CA -0.932 57.249 58.200 -0.032 0.000 1.046 85 S CB 0.214 63.336 63.200 -0.130 0.000 1.229 85 S HN 0.458 nan 8.310 nan 0.000 0.464 86 V N 1.534 121.299 119.914 -0.249 0.000 2.483 86 V HA 0.645 4.765 4.120 -0.001 0.000 0.295 86 V C -1.423 174.398 176.094 -0.456 0.000 1.035 86 V CA -0.431 61.701 62.300 -0.279 0.000 0.896 86 V CB 0.813 32.505 31.823 -0.218 0.000 0.986 86 V HN 0.752 nan 8.190 nan 0.000 0.447 87 Y N 3.371 123.562 120.300 -0.182 0.000 2.341 87 Y HA 0.676 5.226 4.550 -0.001 0.000 0.338 87 Y C -0.576 175.296 175.900 -0.047 0.000 0.965 87 Y CA -0.622 57.512 58.100 0.057 0.000 1.108 87 Y CB 1.761 40.339 38.460 0.196 0.000 1.180 87 Y HN 0.510 nan 8.280 nan 0.000 0.458 88 F N 2.468 122.701 119.950 0.472 0.000 2.467 88 F HA 0.470 4.996 4.527 -0.001 0.000 0.336 88 F C 0.045 175.967 175.800 0.204 0.000 1.123 88 F CA -0.993 57.222 58.000 0.359 0.000 0.964 88 F CB 1.093 40.323 39.000 0.383 0.000 1.136 88 F HN 0.472 nan 8.300 nan 0.000 0.447 89 c N 3.498 122.064 118.600 -0.056 0.000 2.398 89 c HA 0.948 5.518 4.570 -0.001 0.000 0.364 89 c C -0.176 173.789 174.090 -0.208 0.000 1.219 89 c CA -0.120 55.800 56.329 -0.681 0.000 2.312 89 c CB -0.233 41.596 42.510 -1.135 0.000 2.428 89 c HN 0.976 nan 8.230 nan 0.000 0.564 90 A N 3.459 126.129 122.820 -0.251 0.000 2.549 90 A HA 0.806 5.126 4.320 -0.001 0.000 0.297 90 A C -0.544 177.041 177.584 0.001 0.000 1.061 90 A CA -0.050 51.836 52.037 -0.252 0.000 0.690 90 A CB 1.501 20.035 19.000 -0.776 0.000 1.287 90 A HN 1.745 nan 8.150 nan 0.000 0.402 91 S N 0.687 116.434 115.700 0.077 0.000 2.536 91 S HA 0.948 5.418 4.470 -0.001 0.000 0.298 91 S C -0.097 174.606 174.600 0.172 0.000 1.083 91 S CA 0.030 58.350 58.200 0.200 0.000 0.995 91 S CB 1.750 65.105 63.200 0.257 0.000 1.058 91 S HN 2.364 nan 8.310 nan 0.000 0.488 92 G N 1.379 110.158 108.800 -0.036 0.000 2.559 92 G HA2 0.545 4.504 3.960 -0.001 0.000 0.291 92 G HA3 0.545 4.504 3.960 -0.001 0.000 0.291 92 G C -1.906 172.764 174.900 -0.383 0.000 1.424 92 G CA -0.792 44.070 45.100 -0.396 0.000 0.786 92 G HN 0.781 nan 8.290 nan 0.000 0.485 93 D N -0.463 119.723 120.400 -0.356 0.000 2.451 93 D HA 0.469 5.108 4.640 -0.001 0.000 0.259 93 D C 0.419 176.670 176.300 -0.082 0.000 1.201 93 D CA -0.810 53.032 54.000 -0.264 0.000 1.028 93 D CB 0.217 40.920 40.800 -0.161 0.000 1.095 93 D HN 0.334 nan 8.370 nan 0.000 0.539 94 F N -1.270 118.670 119.950 -0.017 0.000 2.637 94 F HA -0.066 4.461 4.527 -0.001 0.000 0.372 94 F C 0.768 176.554 175.800 -0.022 0.000 1.107 94 F CA 0.188 58.091 58.000 -0.163 0.000 1.325 94 F CB -0.039 38.806 39.000 -0.258 0.000 1.016 94 F HN 0.535 nan 8.300 nan 0.000 0.593 95 W N 0.232 121.732 121.300 0.334 0.000 2.589 95 W HA -0.217 4.443 4.660 -0.001 0.000 0.272 95 W C 1.371 178.000 176.519 0.183 0.000 1.060 95 W CA 0.367 57.838 57.345 0.210 0.000 0.533 95 W CB -2.104 27.432 29.460 0.128 0.000 2.084 95 W HN 1.040 nan 8.180 nan 0.000 1.371 96 G N 1.026 110.014 108.800 0.313 0.000 2.395 96 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.292 96 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.292 96 G C 0.126 175.082 174.900 0.092 0.000 0.953 96 G CA 0.681 45.895 45.100 0.190 0.000 1.207 96 G HN 0.587 nan 8.290 nan 0.000 0.503 97 D N -1.077 119.386 120.400 0.106 0.000 2.431 97 D HA 0.336 4.976 4.640 -0.001 0.000 0.213 97 D C 0.961 177.261 176.300 0.001 0.000 1.130 97 D CA 0.568 54.603 54.000 0.058 0.000 0.834 97 D CB 0.859 41.718 40.800 0.097 0.000 0.985 97 D HN 0.607 nan 8.370 nan 0.000 0.504 98 T N 0.079 114.617 114.554 -0.025 0.000 3.578 98 T HA 0.512 4.861 4.350 -0.001 0.000 0.329 98 T C -1.615 173.030 174.700 -0.090 0.000 0.913 98 T CA -1.013 61.050 62.100 -0.062 0.000 1.029 98 T CB 0.199 69.080 68.868 0.023 0.000 1.045 98 T HN 0.070 nan 8.240 nan 0.000 0.460 99 L N 1.552 122.656 121.223 -0.198 0.000 2.381 99 L HA 0.897 5.237 4.340 -0.001 0.000 0.268 99 L C -1.677 175.066 176.870 -0.212 0.000 0.997 99 L CA -1.721 53.017 54.840 -0.170 0.000 0.818 99 L CB 0.707 42.535 42.059 -0.385 0.000 1.310 99 L HN 0.487 nan 8.230 nan 0.000 0.416 100 Y N 1.887 122.124 120.300 -0.106 0.000 2.341 100 Y HA 0.715 5.265 4.550 -0.001 0.000 0.338 100 Y C -0.334 175.546 175.900 -0.033 0.000 0.965 100 Y CA -0.757 57.355 58.100 0.021 0.000 1.108 100 Y CB 1.368 39.888 38.460 0.099 0.000 1.180 100 Y HN 0.459 nan 8.280 nan 0.000 0.458 101 F N 0.893 120.898 119.950 0.093 0.000 2.368 101 F HA 0.693 5.220 4.527 -0.001 0.000 0.315 101 F C 1.127 176.994 175.800 0.111 0.000 1.145 101 F CA -0.397 57.647 58.000 0.073 0.000 1.095 101 F CB 0.721 39.698 39.000 -0.038 0.000 1.286 101 F HN 0.556 nan 8.300 nan 0.000 0.530 102 G N -0.611 108.419 108.800 0.384 0.000 2.601 102 G HA2 0.486 4.446 3.960 -0.001 0.000 0.317 102 G HA3 0.486 4.446 3.960 -0.001 0.000 0.317 102 G C 0.469 175.569 174.900 0.334 0.000 1.246 102 G CA -0.337 44.922 45.100 0.265 0.000 1.012 102 G HN 0.828 nan 8.290 nan 0.000 0.494 103 A N -1.364 121.584 122.820 0.213 0.000 2.032 103 A HA 0.427 4.746 4.320 -0.001 0.000 0.221 103 A C 1.599 179.316 177.584 0.221 0.000 1.165 103 A CA 2.204 54.355 52.037 0.190 0.000 0.645 103 A CB -0.937 18.119 19.000 0.094 0.000 0.807 103 A HN 2.602 nan 8.150 nan 0.000 0.453 104 G N -4.039 104.819 108.800 0.097 0.000 2.479 104 G HA2 0.348 4.308 3.960 -0.001 0.000 0.686 104 G HA3 0.348 4.308 3.960 -0.001 0.000 0.686 104 G C -0.602 174.133 174.900 -0.274 0.000 1.295 104 G CA -0.373 44.466 45.100 -0.435 0.000 0.922 104 G HN 0.897 nan 8.290 nan 0.000 0.582 105 T N 0.787 115.127 114.554 -0.358 0.000 3.395 105 T HA 0.522 4.872 4.350 -0.001 0.000 0.330 105 T C -0.211 174.389 174.700 -0.166 0.000 1.076 105 T CA -0.768 61.236 62.100 -0.161 0.000 1.070 105 T CB 1.340 70.223 68.868 0.025 0.000 1.119 105 T HN 0.692 nan 8.240 nan 0.000 0.462 106 R N 2.078 122.420 120.500 -0.265 0.000 2.229 106 R HA 0.608 4.948 4.340 -0.001 0.000 0.328 106 R C -0.914 175.277 176.300 -0.182 0.000 1.009 106 R CA -0.821 55.076 56.100 -0.338 0.000 0.864 106 R CB 0.979 30.808 30.300 -0.785 0.000 1.085 106 R HN 0.337 nan 8.270 nan 0.000 0.453 107 L N 1.684 122.936 121.223 0.049 0.000 2.341 107 L HA 0.428 4.767 4.340 -0.001 0.000 0.278 107 L C -0.950 176.044 176.870 0.208 0.000 1.005 107 L CA 0.025 54.958 54.840 0.154 0.000 0.818 107 L CB 2.269 44.457 42.059 0.214 0.000 1.259 107 L HN 0.426 nan 8.230 nan 0.000 0.418 108 S N 4.011 119.827 115.700 0.194 0.000 2.640 108 S HA 0.573 5.043 4.470 -0.001 0.000 0.320 108 S C -0.804 173.841 174.600 0.075 0.000 1.097 108 S CA -0.501 57.772 58.200 0.121 0.000 1.092 108 S CB 1.414 64.618 63.200 0.006 0.000 0.988 108 S HN 0.388 nan 8.310 nan 0.000 0.470 109 V N 5.697 125.660 119.914 0.083 0.000 2.257 109 V HA 0.326 4.446 4.120 -0.001 0.000 0.269 109 V C -0.130 176.012 176.094 0.080 0.000 1.040 109 V CA -0.495 61.843 62.300 0.063 0.000 0.813 109 V CB 0.054 31.907 31.823 0.049 0.000 1.065 109 V HN 0.729 nan 8.190 nan 0.000 0.457 110 L N 2.404 123.680 121.223 0.088 0.000 2.418 110 L HA 0.388 4.728 4.340 -0.001 0.000 0.265 110 L C 1.700 178.623 176.870 0.088 0.000 1.143 110 L CA -0.344 54.567 54.840 0.118 0.000 0.809 110 L CB 0.690 42.840 42.059 0.150 0.000 1.124 110 L HN 0.503 nan 8.230 nan 0.000 0.456 111 E N 0.828 121.080 120.200 0.087 0.000 2.333 111 E HA -0.183 4.166 4.350 -0.001 0.000 0.198 111 E C 0.242 176.874 176.600 0.054 0.000 1.007 111 E CA 1.687 58.123 56.400 0.061 0.000 0.845 111 E CB 0.197 29.930 29.700 0.055 0.000 0.766 111 E HN 0.818 nan 8.360 nan 0.000 0.507 112 D N -2.554 117.888 120.400 0.070 0.000 2.406 112 D HA 0.010 4.650 4.640 -0.001 0.000 0.086 112 D C 0.765 177.125 176.300 0.100 0.000 1.403 112 D CA -0.363 53.678 54.000 0.068 0.000 1.358 112 D CB -0.051 40.780 40.800 0.051 0.000 2.445 112 D HN 0.114 nan 8.370 nan 0.000 0.205 113 L N -0.933 120.369 121.223 0.133 0.000 4.831 113 L HA 0.125 4.464 4.340 -0.001 0.000 0.493 113 L C -0.626 176.419 176.870 0.291 0.000 0.843 113 L CA 0.225 55.192 54.840 0.211 0.000 2.008 113 L CB -0.200 42.019 42.059 0.266 0.000 2.083 113 L HN 0.147 nan 8.230 nan 0.000 0.609 114 K N 1.097 121.595 120.400 0.164 0.000 2.989 114 K HA 0.124 4.444 4.320 -0.001 0.000 0.264 114 K C 0.322 176.957 176.600 0.059 0.000 1.228 114 K CA 0.334 56.665 56.287 0.073 0.000 1.186 114 K CB -0.120 32.358 32.500 -0.035 0.000 1.409 114 K HN 0.293 nan 8.250 nan 0.000 0.271 115 N N -1.176 117.562 118.700 0.063 0.000 1.862 115 N HA -0.014 4.725 4.740 -0.001 0.000 0.235 115 N C -0.942 174.597 175.510 0.048 0.000 1.398 115 N CA -0.116 52.960 53.050 0.043 0.000 0.779 115 N CB 1.070 39.589 38.487 0.053 0.000 1.086 115 N HN -0.076 nan 8.380 nan 0.000 0.490 116 V N 2.193 122.108 119.914 0.001 0.000 2.521 116 V HA 0.230 4.350 4.120 -0.001 0.000 0.286 116 V C -0.763 175.163 176.094 -0.279 0.000 1.034 116 V CA 0.592 62.924 62.300 0.053 0.000 1.045 116 V CB -0.270 31.547 31.823 -0.011 0.000 0.974 116 V HN 0.047 nan 8.190 nan 0.000 0.480 117 F N 6.166 126.265 119.950 0.248 0.000 2.561 117 F HA 0.538 5.065 4.527 -0.001 0.000 0.313 117 F C -2.110 173.542 175.800 -0.246 0.000 1.126 117 F CA -2.240 55.797 58.000 0.063 0.000 0.918 117 F CB 2.521 41.551 39.000 0.050 0.000 1.199 117 F HN 0.316 nan 8.300 nan 0.000 0.444 118 P HA 0.210 nan 4.420 nan 0.000 0.275 118 P C -2.795 174.218 177.300 -0.478 0.000 1.266 118 P CA -1.491 61.125 63.100 -0.807 0.000 0.793 118 P CB 0.409 31.932 31.700 -0.294 0.000 1.074 119 P HA 0.260 nan 4.420 nan 0.000 0.282 119 P C -0.704 176.577 177.300 -0.031 0.000 1.249 119 P CA -0.116 62.925 63.100 -0.098 0.000 0.806 119 P CB 0.676 32.272 31.700 -0.173 0.000 0.984 120 E N 1.826 122.057 120.200 0.052 0.000 2.267 120 E HA 0.298 4.647 4.350 -0.001 0.000 0.241 120 E C -0.670 175.963 176.600 0.055 0.000 0.950 120 E CA -0.625 55.796 56.400 0.036 0.000 0.776 120 E CB 0.043 29.766 29.700 0.039 0.000 1.207 120 E HN 0.118 nan 8.360 nan 0.000 0.436 121 V N 1.849 121.776 119.914 0.021 0.000 2.834 121 V HA 0.782 4.901 4.120 -0.001 0.000 0.301 121 V C 0.216 176.328 176.094 0.030 0.000 1.066 121 V CA -0.320 61.993 62.300 0.021 0.000 1.052 121 V CB 1.390 33.191 31.823 -0.036 0.000 1.021 121 V HN 0.701 nan 8.190 nan 0.000 0.480 122 A N 2.837 125.695 122.820 0.063 0.000 2.518 122 A HA 0.618 4.937 4.320 -0.001 0.000 0.295 122 A C -1.170 176.457 177.584 0.071 0.000 1.052 122 A CA -0.459 51.588 52.037 0.017 0.000 0.824 122 A CB 1.111 20.103 19.000 -0.013 0.000 1.325 122 A HN 0.601 nan 8.150 nan 0.000 0.394 123 V N 2.415 122.324 119.914 -0.009 0.000 2.498 123 V HA 0.440 4.559 4.120 -0.001 0.000 0.279 123 V C -0.635 175.450 176.094 -0.014 0.000 1.048 123 V CA 0.104 62.465 62.300 0.102 0.000 0.967 123 V CB 0.500 32.380 31.823 0.095 0.000 0.988 123 V HN 0.630 nan 8.190 nan 0.000 0.473 124 F N 2.689 122.679 119.950 0.066 0.000 2.388 124 F HA 0.405 4.931 4.527 -0.001 0.000 0.358 124 F C 0.838 176.617 175.800 -0.035 0.000 1.122 124 F CA -0.778 57.237 58.000 0.025 0.000 1.056 124 F CB 0.817 39.828 39.000 0.018 0.000 1.155 124 F HN 0.513 nan 8.300 nan 0.000 0.461 125 E N 5.162 125.389 120.200 0.045 0.000 2.392 125 E HA 0.119 4.468 4.350 -0.001 0.000 0.264 125 E C -1.984 174.516 176.600 -0.166 0.000 1.024 125 E CA -1.610 54.726 56.400 -0.107 0.000 0.903 125 E CB 0.167 29.895 29.700 0.046 0.000 0.963 125 E HN 0.303 nan 8.360 nan 0.000 0.432 126 P HA -0.052 nan 4.420 nan 0.000 0.269 126 P C -0.612 176.586 177.300 -0.171 0.000 1.215 126 P CA -0.200 62.686 63.100 -0.357 0.000 0.780 126 P CB 0.763 32.075 31.700 -0.648 0.000 0.898 127 S N 0.504 116.148 115.700 -0.094 0.000 2.578 127 S HA 0.174 4.644 4.470 -0.001 0.000 0.283 127 S C 0.979 175.583 174.600 0.006 0.000 1.195 127 S CA -0.645 57.544 58.200 -0.018 0.000 1.050 127 S CB 1.035 64.228 63.200 -0.012 0.000 1.012 127 S HN 0.367 nan 8.310 nan 0.000 0.511 128 E N 1.968 122.199 120.200 0.051 0.000 2.338 128 E HA -0.060 4.290 4.350 -0.001 0.000 0.197 128 E C 2.055 178.690 176.600 0.058 0.000 1.007 128 E CA 1.107 57.551 56.400 0.074 0.000 0.849 128 E CB -0.787 28.964 29.700 0.085 0.000 0.774 128 E HN 0.838 nan 8.360 nan 0.000 0.506 129 A N 1.289 124.131 122.820 0.036 0.000 1.972 129 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 129 A C 2.111 179.718 177.584 0.038 0.000 1.169 129 A CA 1.707 53.762 52.037 0.031 0.000 0.635 129 A CB -0.225 18.774 19.000 -0.002 0.000 0.810 129 A HN 0.289 nan 8.150 nan 0.000 0.446 130 E N -0.485 119.725 120.200 0.017 0.000 2.132 130 E HA 0.032 4.382 4.350 -0.001 0.000 0.193 130 E C 1.757 178.392 176.600 0.058 0.000 0.951 130 E CA 0.283 56.696 56.400 0.022 0.000 0.843 130 E CB -0.101 29.578 29.700 -0.035 0.000 0.807 130 E HN 0.559 nan 8.360 nan 0.000 0.467 131 I N 1.942 122.537 120.570 0.043 0.000 2.479 131 I HA -0.287 3.883 4.170 -0.001 0.000 0.258 131 I C 2.304 178.475 176.117 0.091 0.000 1.165 131 I CA 1.561 62.905 61.300 0.073 0.000 1.422 131 I CB -0.250 37.820 38.000 0.118 0.000 1.087 131 I HN 0.196 nan 8.210 nan 0.000 0.441 132 S N -1.542 114.214 115.700 0.093 0.000 2.545 132 S HA -0.069 4.400 4.470 -0.001 0.000 0.232 132 S C 2.005 176.657 174.600 0.086 0.000 1.070 132 S CA -0.145 58.105 58.200 0.083 0.000 0.923 132 S CB -0.460 62.786 63.200 0.076 0.000 0.806 132 S HN 0.434 nan 8.310 nan 0.000 0.506 133 H N 2.717 121.797 119.070 0.016 0.000 2.457 133 H HA -0.012 4.543 4.556 -0.001 0.000 0.294 133 H C 1.587 176.919 175.328 0.007 0.000 1.064 133 H CA 2.037 58.091 56.048 0.010 0.000 1.330 133 H CB 0.010 29.775 29.762 0.005 0.000 1.395 133 H HN 0.675 nan 8.280 nan 0.000 0.541 134 T N -3.218 111.440 114.554 0.174 0.000 3.016 134 T HA 0.100 4.449 4.350 -0.001 0.000 0.271 134 T C 0.450 175.186 174.700 0.059 0.000 0.968 134 T CA -0.083 62.086 62.100 0.114 0.000 0.891 134 T CB 0.532 69.480 68.868 0.132 0.000 1.149 134 T HN 0.114 nan 8.240 nan 0.000 0.524 135 Q N 0.328 120.166 119.800 0.062 0.000 2.494 135 Q HA -0.137 4.202 4.340 -0.001 0.000 0.266 135 Q C -0.813 175.225 176.000 0.062 0.000 1.053 135 Q CA 1.101 56.941 55.803 0.061 0.000 1.029 135 Q CB -2.016 26.749 28.738 0.046 0.000 1.423 135 Q HN 0.709 nan 8.270 nan 0.000 0.516 136 K N -0.375 120.054 120.400 0.050 0.000 2.578 136 K HA 0.695 5.015 4.320 -0.001 0.000 0.250 136 K C -0.559 176.036 176.600 -0.008 0.000 0.955 136 K CA 0.059 56.363 56.287 0.028 0.000 0.825 136 K CB 1.892 34.397 32.500 0.008 0.000 1.151 136 K HN 0.191 nan 8.250 nan 0.000 0.432 137 A N 2.083 124.894 122.820 -0.015 0.000 2.331 137 A HA 0.522 4.842 4.320 -0.001 0.000 0.283 137 A C -0.407 177.057 177.584 -0.200 0.000 1.142 137 A CA -0.136 51.813 52.037 -0.147 0.000 0.812 137 A CB 0.525 19.428 19.000 -0.161 0.000 1.074 137 A HN 0.562 nan 8.150 nan 0.000 0.497 138 T N 3.488 117.877 114.554 -0.275 0.000 2.906 138 T HA 0.464 4.814 4.350 -0.001 0.000 0.302 138 T C -0.707 173.819 174.700 -0.290 0.000 1.002 138 T CA -0.231 61.721 62.100 -0.247 0.000 0.988 138 T CB 0.377 69.144 68.868 -0.168 0.000 0.972 138 T HN 0.381 nan 8.240 nan 0.000 0.447 139 L N 3.280 124.314 121.223 -0.316 0.000 2.326 139 L HA 0.605 4.945 4.340 -0.001 0.000 0.278 139 L C 0.017 176.869 176.870 -0.030 0.000 1.092 139 L CA -0.471 54.247 54.840 -0.203 0.000 0.810 139 L CB 1.093 43.059 42.059 -0.155 0.000 1.153 139 L HN 0.349 nan 8.230 nan 0.000 0.439 140 V N 2.010 122.009 119.914 0.142 0.000 2.495 140 V HA 0.439 4.559 4.120 -0.001 0.000 0.298 140 V C -0.234 176.104 176.094 0.406 0.000 1.031 140 V CA -0.622 61.808 62.300 0.216 0.000 0.871 140 V CB 1.831 33.679 31.823 0.042 0.000 0.988 140 V HN 0.937 nan 8.190 nan 0.000 0.432 141 c N 5.639 124.502 118.600 0.440 0.000 2.401 141 c HA 0.926 5.495 4.570 -0.001 0.000 0.356 141 c C -0.631 173.576 174.090 0.196 0.000 1.192 141 c CA -0.507 56.001 56.329 0.299 0.000 2.028 141 c CB 1.086 43.623 42.510 0.045 0.000 2.344 141 c HN 0.878 nan 8.230 nan 0.000 0.525 142 L N 2.995 124.329 121.223 0.185 0.000 2.588 142 L HA 0.634 4.974 4.340 -0.001 0.000 0.263 142 L C -0.502 176.457 176.870 0.149 0.000 0.935 142 L CA 0.078 55.010 54.840 0.153 0.000 0.891 142 L CB 1.679 43.832 42.059 0.156 0.000 1.318 142 L HN 0.884 nan 8.230 nan 0.000 0.409 143 A N 2.230 125.144 122.820 0.157 0.000 2.304 143 A HA 0.878 5.197 4.320 -0.001 0.000 0.314 143 A C -0.387 177.420 177.584 0.372 0.000 1.187 143 A CA -0.171 51.975 52.037 0.181 0.000 0.810 143 A CB 0.954 19.984 19.000 0.050 0.000 1.183 143 A HN 0.585 nan 8.150 nan 0.000 0.487 144 T N -1.193 113.534 114.554 0.287 0.000 2.906 144 T HA 0.744 5.094 4.350 -0.001 0.000 0.295 144 T C 0.783 175.557 174.700 0.123 0.000 1.075 144 T CA 0.071 62.294 62.100 0.204 0.000 1.005 144 T CB 1.515 70.436 68.868 0.088 0.000 1.136 144 T HN 2.307 nan 8.240 nan 0.000 0.498 145 G N 1.121 109.881 108.800 -0.067 0.000 2.284 145 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.230 145 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.230 145 G C 0.058 174.915 174.900 -0.071 0.000 1.021 145 G CA -0.017 45.002 45.100 -0.135 0.000 0.619 145 G HN 1.467 nan 8.290 nan 0.000 0.510 146 F N -0.026 119.934 119.950 0.015 0.000 2.589 146 F HA 0.642 5.169 4.527 -0.001 0.000 0.352 146 F C -0.040 175.969 175.800 0.348 0.000 1.168 146 F CA -0.943 57.093 58.000 0.060 0.000 1.353 146 F CB 0.243 39.234 39.000 -0.014 0.000 1.116 146 F HN 0.423 nan 8.300 nan 0.000 0.608 147 Y N 3.387 123.968 120.300 0.468 0.000 2.337 147 Y HA 0.325 4.875 4.550 -0.001 0.000 0.318 147 Y C -2.906 173.250 175.900 0.427 0.000 1.258 147 Y CA -2.225 56.099 58.100 0.372 0.000 1.132 147 Y CB 1.588 40.152 38.460 0.174 0.000 1.307 147 Y HN 0.595 nan 8.280 nan 0.000 0.428 148 P HA 0.087 nan 4.420 nan 0.000 0.275 148 P C -0.270 177.174 177.300 0.240 0.000 1.266 148 P CA 0.091 62.927 63.100 -0.440 0.000 0.793 148 P CB 0.935 32.208 31.700 -0.711 0.000 1.074 149 D N -1.360 119.252 120.400 0.354 0.000 2.488 149 D HA -0.098 4.541 4.640 -0.001 0.000 0.260 149 D C -0.077 176.495 176.300 0.454 0.000 1.273 149 D CA 0.285 54.585 54.000 0.500 0.000 0.912 149 D CB -1.463 39.320 40.800 -0.029 0.000 0.982 149 D HN 0.533 nan 8.370 nan 0.000 0.492 150 H N 0.403 119.610 119.070 0.227 0.000 2.982 150 H HA 0.311 4.866 4.556 -0.001 0.000 0.261 150 H C 0.210 175.682 175.328 0.240 0.000 1.603 150 H CA -0.855 55.281 56.048 0.147 0.000 1.398 150 H CB 0.291 30.084 29.762 0.052 0.000 1.693 150 H HN 0.075 nan 8.280 nan 0.000 0.535 151 V N 0.013 120.078 119.914 0.251 0.000 3.102 151 V HA 0.538 4.658 4.120 -0.001 0.000 0.312 151 V C -0.293 175.868 176.094 0.112 0.000 1.135 151 V CA -1.142 61.218 62.300 0.100 0.000 1.022 151 V CB 2.910 34.576 31.823 -0.261 0.000 1.056 151 V HN 0.525 nan 8.190 nan 0.000 0.436 152 E N 1.642 121.882 120.200 0.068 0.000 2.528 152 E HA 0.407 4.757 4.350 -0.001 0.000 0.277 152 E C -1.394 175.219 176.600 0.022 0.000 0.980 152 E CA -0.329 56.118 56.400 0.080 0.000 0.796 152 E CB 2.188 31.989 29.700 0.167 0.000 1.427 152 E HN 0.790 nan 8.360 nan 0.000 0.394 153 L N 3.063 124.281 121.223 -0.009 0.000 2.319 153 L HA 0.452 4.792 4.340 -0.001 0.000 0.280 153 L C -0.625 176.204 176.870 -0.068 0.000 1.099 153 L CA 0.103 54.905 54.840 -0.063 0.000 0.828 153 L CB 0.540 42.556 42.059 -0.071 0.000 1.150 153 L HN 0.498 nan 8.230 nan 0.000 0.442 154 S N 2.380 118.006 115.700 -0.123 0.000 2.541 154 S HA 0.528 4.998 4.470 -0.001 0.000 0.280 154 S C -1.532 172.897 174.600 -0.285 0.000 1.112 154 S CA -0.815 57.281 58.200 -0.173 0.000 0.925 154 S CB 1.010 64.144 63.200 -0.109 0.000 1.067 154 S HN 0.555 nan 8.310 nan 0.000 0.479 155 W N 1.467 122.581 121.300 -0.310 0.000 2.314 155 W HA 0.555 5.215 4.660 -0.001 0.000 0.310 155 W C -1.314 175.013 176.519 -0.321 0.000 1.075 155 W CA -0.402 56.826 57.345 -0.194 0.000 1.253 155 W CB 0.858 30.221 29.460 -0.162 0.000 1.238 155 W HN 0.672 nan 8.180 nan 0.000 0.440 156 W N 4.430 125.751 121.300 0.034 0.000 2.282 156 W HA 0.513 5.172 4.660 -0.001 0.000 0.322 156 W C -0.731 175.710 176.519 -0.129 0.000 1.011 156 W CA -0.947 56.370 57.345 -0.047 0.000 1.392 156 W CB 0.561 29.965 29.460 -0.093 0.000 1.215 156 W HN -0.152 nan 8.180 nan 0.000 0.394 157 V N 5.408 125.325 119.914 0.005 0.000 2.385 157 V HA 0.112 4.232 4.120 -0.001 0.000 0.269 157 V C 0.554 176.580 176.094 -0.112 0.000 1.043 157 V CA -0.627 61.545 62.300 -0.213 0.000 0.906 157 V CB 0.581 32.220 31.823 -0.307 0.000 0.995 157 V HN 0.736 nan 8.190 nan 0.000 0.467 158 N N 4.393 123.010 118.700 -0.137 0.000 2.741 158 N HA -0.235 4.504 4.740 -0.001 0.000 0.250 158 N C 1.153 176.737 175.510 0.123 0.000 1.115 158 N CA 1.343 54.432 53.050 0.065 0.000 0.724 158 N CB -1.063 37.475 38.487 0.086 0.000 1.090 158 N HN 1.370 nan 8.380 nan 0.000 0.558 159 G N -0.575 108.292 108.800 0.111 0.000 2.234 159 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.235 159 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.235 159 G C -0.127 174.980 174.900 0.346 0.000 0.997 159 G CA 0.591 45.807 45.100 0.192 0.000 0.623 159 G HN 0.498 nan 8.290 nan 0.000 0.514 160 K N 1.634 122.178 120.400 0.241 0.000 2.293 160 K HA 0.421 4.740 4.320 -0.001 0.000 0.267 160 K C 0.064 176.682 176.600 0.029 0.000 1.010 160 K CA -0.460 55.938 56.287 0.185 0.000 0.875 160 K CB 1.053 33.604 32.500 0.086 0.000 1.106 160 K HN 0.403 nan 8.250 nan 0.000 0.450 161 E N 3.385 123.430 120.200 -0.259 0.000 2.414 161 E HA 0.064 4.413 4.350 -0.001 0.000 0.263 161 E C -0.612 175.825 176.600 -0.271 0.000 1.000 161 E CA -0.365 55.650 56.400 -0.642 0.000 0.914 161 E CB 0.683 29.582 29.700 -1.334 0.000 0.948 161 E HN 0.393 nan 8.360 nan 0.000 0.444 162 V N 2.188 121.978 119.914 -0.207 0.000 2.823 162 V HA 0.387 4.507 4.120 -0.001 0.000 0.312 162 V C -0.523 175.486 176.094 -0.142 0.000 1.072 162 V CA -0.678 61.566 62.300 -0.095 0.000 0.937 162 V CB 1.732 33.494 31.823 -0.101 0.000 1.013 162 V HN 0.824 nan 8.190 nan 0.000 0.430 163 H N 0.659 119.670 119.070 -0.099 0.000 2.986 163 H HA 0.313 4.868 4.556 -0.001 0.000 0.267 163 H C 1.112 176.387 175.328 -0.088 0.000 1.072 163 H CA 0.637 56.639 56.048 -0.077 0.000 1.202 163 H CB 0.543 30.265 29.762 -0.066 0.000 1.535 163 H HN 0.838 nan 8.280 nan 0.000 0.522 164 S N 0.752 116.449 115.700 -0.006 0.000 2.429 164 S HA 0.374 4.844 4.470 -0.001 0.000 0.292 164 S C 1.164 175.702 174.600 -0.104 0.000 1.183 164 S CA 0.103 58.273 58.200 -0.051 0.000 1.088 164 S CB 0.121 63.282 63.200 -0.066 0.000 1.018 164 S HN 0.639 nan 8.310 nan 0.000 0.511 165 G N 1.705 110.447 108.800 -0.097 0.000 2.370 165 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.268 165 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.268 165 G C -0.313 174.468 174.900 -0.197 0.000 1.122 165 G CA -0.174 44.847 45.100 -0.132 0.000 0.963 165 G HN 1.059 nan 8.290 nan 0.000 0.500 166 V N -0.961 118.856 119.914 -0.161 0.000 2.962 166 V HA 0.831 4.951 4.120 -0.001 0.000 0.313 166 V C 0.067 176.106 176.094 -0.092 0.000 1.099 166 V CA -0.596 61.582 62.300 -0.203 0.000 0.971 166 V CB 2.486 34.190 31.823 -0.198 0.000 1.028 166 V HN 0.886 nan 8.190 nan 0.000 0.430 167 C N 2.248 121.513 119.300 -0.058 0.000 2.727 167 C HA 0.654 5.113 4.460 -0.001 0.000 0.369 167 C C -0.053 174.973 174.990 0.060 0.000 1.067 167 C CA -0.103 58.915 59.018 -0.000 0.000 1.273 167 C CB 0.673 28.401 27.740 -0.021 0.000 1.778 167 C HN 1.009 nan 8.230 nan 0.000 0.467 168 T N 3.868 118.468 114.554 0.077 0.000 2.855 168 T HA 0.350 4.699 4.350 -0.001 0.000 0.281 168 T C -0.497 174.245 174.700 0.071 0.000 1.007 168 T CA -0.310 61.851 62.100 0.102 0.000 1.009 168 T CB 1.213 70.145 68.868 0.108 0.000 0.983 168 T HN 0.634 nan 8.240 nan 0.000 0.455 169 D N 3.035 123.479 120.400 0.074 0.000 2.478 169 D HA 0.079 4.719 4.640 -0.001 0.000 0.234 169 D C -1.241 175.091 176.300 0.053 0.000 1.154 169 D CA -1.327 52.709 54.000 0.060 0.000 0.874 169 D CB 0.686 41.529 40.800 0.073 0.000 1.198 169 D HN 0.228 nan 8.370 nan 0.000 0.455 170 P HA -0.063 nan 4.420 nan 0.000 0.213 170 P C 0.010 177.329 177.300 0.032 0.000 1.170 170 P CA 1.073 64.191 63.100 0.029 0.000 0.893 170 P CB 0.393 32.103 31.700 0.017 0.000 0.784 171 Q N -1.184 118.635 119.800 0.032 0.000 2.375 171 Q HA 0.399 4.738 4.340 -0.001 0.000 0.271 171 Q C -2.442 173.587 176.000 0.048 0.000 1.074 171 Q CA -2.326 53.492 55.803 0.025 0.000 0.808 171 Q CB 1.081 29.819 28.738 0.000 0.000 1.327 171 Q HN -0.032 nan 8.270 nan 0.000 0.441 172 P HA 0.010 nan 4.420 nan 0.000 0.271 172 P C -0.834 176.532 177.300 0.111 0.000 1.233 172 P CA -0.124 63.062 63.100 0.144 0.000 0.795 172 P CB 0.456 32.257 31.700 0.167 0.000 0.936 173 L N 1.249 122.573 121.223 0.168 0.000 2.287 173 L HA 0.335 4.674 4.340 -0.001 0.000 0.287 173 L C 0.693 177.687 176.870 0.207 0.000 1.022 173 L CA -0.145 54.782 54.840 0.144 0.000 0.814 173 L CB 0.940 43.056 42.059 0.094 0.000 1.217 173 L HN 0.204 nan 8.230 nan 0.000 0.420 174 K N 2.814 123.349 120.400 0.225 0.000 2.237 174 K HA 0.070 4.389 4.320 -0.001 0.000 0.283 174 K C 0.757 177.380 176.600 0.038 0.000 1.080 174 K CA 0.104 56.511 56.287 0.201 0.000 0.965 174 K CB 0.371 32.998 32.500 0.211 0.000 1.098 174 K HN 0.615 nan 8.250 nan 0.000 0.434 175 E N 2.020 122.195 120.200 -0.042 0.000 2.171 175 E HA -0.205 4.144 4.350 -0.001 0.000 0.197 175 E C 0.096 176.656 176.600 -0.067 0.000 0.997 175 E CA 1.011 57.370 56.400 -0.068 0.000 0.810 175 E CB 0.202 29.828 29.700 -0.123 0.000 0.738 175 E HN 0.503 nan 8.360 nan 0.000 0.467 176 Q N -0.742 119.011 119.800 -0.080 0.000 2.907 176 Q HA 0.153 4.493 4.340 -0.001 0.000 0.262 176 Q C -2.170 173.809 176.000 -0.035 0.000 0.997 176 Q CA -1.530 54.233 55.803 -0.066 0.000 0.797 176 Q CB 1.500 30.180 28.738 -0.097 0.000 1.228 176 Q HN 0.066 nan 8.270 nan 0.000 0.466 177 P HA -0.206 nan 4.420 nan 0.000 0.215 177 P C 1.181 178.488 177.300 0.012 0.000 1.157 177 P CA 1.861 64.972 63.100 0.019 0.000 0.874 177 P CB 0.368 32.081 31.700 0.021 0.000 0.790 178 A N -0.449 122.371 122.820 -0.001 0.000 1.873 178 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 178 A C 1.263 178.845 177.584 -0.004 0.000 1.193 178 A CA 1.140 53.176 52.037 -0.002 0.000 0.629 178 A CB -1.679 17.316 19.000 -0.009 0.000 0.826 178 A HN 0.113 nan 8.150 nan 0.000 0.447 179 L N 0.114 121.325 121.223 -0.019 0.000 2.506 179 L HA -0.056 4.284 4.340 -0.001 0.000 0.281 179 L C 1.080 177.944 176.870 -0.009 0.000 1.228 179 L CA -0.153 54.672 54.840 -0.026 0.000 0.850 179 L CB 0.192 42.216 42.059 -0.058 0.000 1.110 179 L HN 0.412 nan 8.230 nan 0.000 0.496 180 N N 0.929 119.627 118.700 -0.004 0.000 2.443 180 N HA -0.105 4.634 4.740 -0.001 0.000 0.184 180 N C -0.594 174.935 175.510 0.032 0.000 1.037 180 N CA 0.825 53.887 53.050 0.020 0.000 0.896 180 N CB -0.127 38.372 38.487 0.020 0.000 0.959 180 N HN 0.642 nan 8.380 nan 0.000 0.442 181 D N -1.921 118.469 120.400 -0.018 0.000 2.685 181 D HA 0.299 4.939 4.640 -0.001 0.000 0.236 181 D C -1.189 174.988 176.300 -0.205 0.000 1.233 181 D CA -0.672 53.300 54.000 -0.047 0.000 0.760 181 D CB 1.129 41.908 40.800 -0.036 0.000 1.410 181 D HN 0.030 nan 8.370 nan 0.000 0.439 182 S N 0.032 115.533 115.700 -0.332 0.000 2.615 182 S HA 0.596 5.065 4.470 -0.001 0.000 0.268 182 S C -0.400 173.843 174.600 -0.595 0.000 1.146 182 S CA -1.093 56.852 58.200 -0.423 0.000 0.818 182 S CB 1.748 64.788 63.200 -0.267 0.000 1.111 182 S HN 0.604 nan 8.310 nan 0.000 0.465 183 R N -0.093 120.124 120.500 -0.473 0.000 2.893 183 R HA 0.375 4.714 4.340 -0.001 0.000 0.279 183 R C -0.848 175.045 176.300 -0.678 0.000 1.076 183 R CA 0.098 55.933 56.100 -0.443 0.000 1.203 183 R CB -0.565 29.528 30.300 -0.345 0.000 1.137 183 R HN 0.749 nan 8.270 nan 0.000 0.541 184 Y N -1.904 118.078 120.300 -0.530 0.000 2.633 184 Y HA 0.627 5.176 4.550 -0.001 0.000 0.339 184 Y C -0.112 175.252 175.900 -0.894 0.000 1.045 184 Y CA -1.174 56.542 58.100 -0.641 0.000 1.098 184 Y CB 1.976 40.099 38.460 -0.560 0.000 1.296 184 Y HN 0.737 nan 8.280 nan 0.000 0.494 185 A N 1.638 124.407 122.820 -0.084 0.000 2.427 185 A HA 0.729 5.048 4.320 -0.001 0.000 0.298 185 A C -2.229 175.565 177.584 0.350 0.000 1.036 185 A CA -0.535 51.608 52.037 0.176 0.000 0.701 185 A CB 1.268 20.317 19.000 0.082 0.000 1.250 185 A HN 0.644 nan 8.150 nan 0.000 0.412 186 L N 2.324 123.815 121.223 0.447 0.000 2.362 186 L HA 0.845 5.185 4.340 -0.001 0.000 0.271 186 L C 0.040 177.011 176.870 0.167 0.000 1.002 186 L CA 0.164 55.169 54.840 0.274 0.000 0.818 186 L CB 2.282 44.480 42.059 0.232 0.000 1.298 186 L HN 0.875 nan 8.230 nan 0.000 0.420 187 S N 2.225 117.997 115.700 0.120 0.000 2.521 187 S HA 0.867 5.337 4.470 -0.001 0.000 0.295 187 S C -0.719 173.953 174.600 0.120 0.000 1.098 187 S CA -0.582 57.676 58.200 0.096 0.000 0.999 187 S CB 1.701 64.930 63.200 0.047 0.000 1.034 187 S HN 0.764 nan 8.310 nan 0.000 0.483 188 S N 1.301 117.110 115.700 0.182 0.000 2.569 188 S HA 0.792 5.262 4.470 -0.001 0.000 0.280 188 S C -0.851 173.950 174.600 0.334 0.000 1.111 188 S CA -0.818 57.546 58.200 0.274 0.000 0.887 188 S CB 1.221 64.666 63.200 0.408 0.000 1.095 188 S HN 0.843 nan 8.310 nan 0.000 0.476 189 R N 1.007 121.602 120.500 0.158 0.000 2.944 189 R HA 0.889 5.228 4.340 -0.001 0.000 0.233 189 R C -1.354 174.670 176.300 -0.460 0.000 1.346 189 R CA -0.839 55.229 56.100 -0.054 0.000 1.082 189 R CB 0.651 30.899 30.300 -0.087 0.000 1.434 189 R HN 0.466 nan 8.270 nan 0.000 0.510 190 L N -0.200 120.694 121.223 -0.549 0.000 2.973 190 L HA 0.325 4.665 4.340 -0.001 0.000 0.254 190 L C -1.639 174.996 176.870 -0.390 0.000 0.947 190 L CA -0.043 54.372 54.840 -0.707 0.000 1.064 190 L CB 1.398 42.632 42.059 -1.375 0.000 1.534 190 L HN 0.571 nan 8.230 nan 0.000 0.504 191 R N 4.146 124.491 120.500 -0.257 0.000 2.246 191 R HA 0.823 5.163 4.340 -0.001 0.000 0.332 191 R C -0.884 175.351 176.300 -0.108 0.000 0.974 191 R CA -0.452 55.550 56.100 -0.163 0.000 0.837 191 R CB 1.132 31.357 30.300 -0.125 0.000 1.145 191 R HN 0.557 nan 8.270 nan 0.000 0.467 192 V N 1.161 121.045 119.914 -0.049 0.000 3.019 192 V HA 0.590 4.710 4.120 -0.001 0.000 0.317 192 V C 0.185 176.323 176.094 0.073 0.000 1.094 192 V CA -1.048 61.260 62.300 0.012 0.000 1.000 192 V CB 1.768 33.675 31.823 0.140 0.000 1.060 192 V HN 0.841 nan 8.190 nan 0.000 0.443 193 S N 1.753 117.503 115.700 0.085 0.000 2.558 193 S HA 0.333 4.802 4.470 -0.001 0.000 0.291 193 S C 1.362 176.097 174.600 0.225 0.000 1.306 193 S CA 0.135 58.414 58.200 0.132 0.000 1.056 193 S CB 0.790 64.069 63.200 0.132 0.000 0.836 193 S HN 1.906 nan 8.310 nan 0.000 0.504 194 A N 3.157 126.082 122.820 0.175 0.000 1.865 194 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 194 A C 2.526 180.256 177.584 0.245 0.000 1.191 194 A CA 2.238 54.399 52.037 0.207 0.000 0.623 194 A CB -2.163 16.923 19.000 0.143 0.000 0.826 194 A HN 1.360 nan 8.150 nan 0.000 0.444 195 T N -3.475 111.195 114.554 0.193 0.000 2.918 195 T HA -0.165 4.185 4.350 -0.001 0.000 0.271 195 T C 1.511 176.333 174.700 0.204 0.000 1.104 195 T CA 1.575 63.774 62.100 0.165 0.000 1.114 195 T CB -0.451 68.497 68.868 0.134 0.000 0.855 195 T HN 0.381 nan 8.240 nan 0.000 0.518 196 F N 0.410 120.448 119.950 0.147 0.000 2.188 196 F HA 0.202 4.728 4.527 -0.001 0.000 0.289 196 F C 2.308 178.247 175.800 0.231 0.000 1.082 196 F CA 0.319 58.428 58.000 0.181 0.000 1.282 196 F CB -0.298 38.826 39.000 0.206 0.000 1.060 196 F HN 0.225 nan 8.300 nan 0.000 0.493 197 W N 2.406 123.858 121.300 0.253 0.000 2.321 197 W HA -0.213 4.446 4.660 -0.001 0.000 0.306 197 W C 0.169 176.681 176.519 -0.011 0.000 1.217 197 W CA 1.283 58.664 57.345 0.061 0.000 1.257 197 W CB -0.628 28.825 29.460 -0.012 0.000 1.145 197 W HN 0.126 nan 8.180 nan 0.000 0.509 198 Q N 2.012 121.684 119.800 -0.213 0.000 2.780 198 Q HA 0.021 4.361 4.340 -0.001 0.000 0.234 198 Q C -0.642 175.194 176.000 -0.273 0.000 1.355 198 Q CA 0.355 55.961 55.803 -0.328 0.000 0.919 198 Q CB -0.670 28.021 28.738 -0.078 0.000 1.645 198 Q HN 0.090 nan 8.270 nan 0.000 0.568 199 N N 1.502 119.982 118.700 -0.366 0.000 3.466 199 N HA 0.072 4.811 4.740 -0.001 0.000 0.217 199 N C -2.665 172.732 175.510 -0.189 0.000 1.265 199 N CA -0.959 51.948 53.050 -0.239 0.000 0.887 199 N CB 1.441 39.783 38.487 -0.242 0.000 1.626 199 N HN -0.023 nan 8.380 nan 0.000 0.700 200 P HA -0.043 nan 4.420 nan 0.000 0.222 200 P C 1.025 178.363 177.300 0.063 0.000 1.142 200 P CA 1.057 64.122 63.100 -0.059 0.000 0.788 200 P CB 0.377 32.002 31.700 -0.124 0.000 0.767 201 R N -1.199 119.323 120.500 0.037 0.000 2.075 201 R HA 0.039 4.378 4.340 -0.001 0.000 0.226 201 R C 0.503 176.945 176.300 0.236 0.000 1.114 201 R CA 0.477 56.636 56.100 0.098 0.000 0.972 201 R CB -0.586 29.724 30.300 0.017 0.000 0.869 201 R HN 0.219 nan 8.270 nan 0.000 0.437 202 N N 2.447 121.244 118.700 0.160 0.000 2.412 202 N HA -0.090 4.649 4.740 -0.001 0.000 0.279 202 N C -0.662 175.155 175.510 0.511 0.000 1.287 202 N CA 0.589 53.779 53.050 0.234 0.000 0.948 202 N CB 0.009 38.554 38.487 0.097 0.000 1.255 202 N HN 0.338 nan 8.380 nan 0.000 0.485 203 H N 2.542 121.747 119.070 0.224 0.000 2.646 203 H HA 0.180 4.736 4.556 -0.001 0.000 0.325 203 H C -0.800 174.484 175.328 -0.073 0.000 1.075 203 H CA -0.250 55.790 56.048 -0.013 0.000 1.421 203 H CB 0.482 30.296 29.762 0.087 0.000 1.461 203 H HN 0.214 nan 8.280 nan 0.000 0.525 204 F N 3.530 123.308 119.950 -0.287 0.000 2.546 204 F HA 0.497 5.023 4.527 -0.001 0.000 0.320 204 F C 0.131 175.748 175.800 -0.305 0.000 1.076 204 F CA -0.772 57.138 58.000 -0.149 0.000 0.928 204 F CB 1.902 40.987 39.000 0.140 0.000 1.189 204 F HN 0.497 nan 8.300 nan 0.000 0.465 205 R N 1.198 121.709 120.500 0.019 0.000 2.680 205 R HA 0.686 5.025 4.340 -0.001 0.000 0.269 205 R C -2.125 174.144 176.300 -0.052 0.000 1.026 205 R CA -0.532 55.534 56.100 -0.057 0.000 0.889 205 R CB 1.932 32.119 30.300 -0.189 0.000 1.241 205 R HN 0.844 nan 8.270 nan 0.000 0.463 206 c N 3.422 121.880 118.600 -0.237 0.000 2.316 206 c HA 0.472 5.042 4.570 -0.001 0.000 0.324 206 c C -0.599 173.323 174.090 -0.280 0.000 1.226 206 c CA -0.262 55.733 56.329 -0.557 0.000 1.450 206 c CB 1.109 43.138 42.510 -0.802 0.000 2.123 206 c HN 0.829 nan 8.230 nan 0.000 0.454 207 Q N 3.331 123.044 119.800 -0.145 0.000 2.245 207 Q HA 0.670 5.009 4.340 -0.001 0.000 0.256 207 Q C -1.141 174.813 176.000 -0.077 0.000 0.942 207 Q CA -0.438 55.336 55.803 -0.048 0.000 0.896 207 Q CB 2.161 30.982 28.738 0.138 0.000 1.272 207 Q HN 0.669 nan 8.270 nan 0.000 0.442 208 V N 3.737 123.603 119.914 -0.081 0.000 2.385 208 V HA 0.109 4.229 4.120 -0.001 0.000 0.277 208 V C -0.517 175.531 176.094 -0.077 0.000 1.012 208 V CA -0.744 61.502 62.300 -0.090 0.000 0.832 208 V CB 1.430 33.178 31.823 -0.125 0.000 1.028 208 V HN 0.675 nan 8.190 nan 0.000 0.436 209 Q N 3.477 123.233 119.800 -0.073 0.000 2.281 209 Q HA 0.286 4.626 4.340 -0.001 0.000 0.267 209 Q C -0.935 174.903 176.000 -0.270 0.000 1.053 209 Q CA 0.265 55.962 55.803 -0.176 0.000 0.905 209 Q CB 0.904 29.545 28.738 -0.161 0.000 1.195 209 Q HN 0.656 nan 8.270 nan 0.000 0.398 210 F N 4.029 123.706 119.950 -0.455 0.000 2.480 210 F HA 0.389 4.916 4.527 -0.001 0.000 0.329 210 F C -1.263 174.233 175.800 -0.507 0.000 1.091 210 F CA -0.869 56.908 58.000 -0.372 0.000 0.972 210 F CB 1.051 39.951 39.000 -0.166 0.000 1.150 210 F HN 0.410 nan 8.300 nan 0.000 0.467 211 Y N 4.613 124.436 120.300 -0.795 0.000 2.345 211 Y HA 0.554 5.103 4.550 -0.001 0.000 0.331 211 Y C 0.453 175.768 175.900 -0.974 0.000 0.959 211 Y CA -0.398 57.344 58.100 -0.596 0.000 1.204 211 Y CB 1.568 39.895 38.460 -0.221 0.000 1.135 211 Y HN 0.736 nan 8.280 nan 0.000 0.477 212 G N 2.270 110.742 108.800 -0.547 0.000 2.665 212 G HA2 0.452 4.412 3.960 -0.001 0.000 0.204 212 G HA3 0.452 4.412 3.960 -0.001 0.000 0.204 212 G C -0.382 174.422 174.900 -0.160 0.000 1.883 212 G CA -0.425 44.450 45.100 -0.374 0.000 0.734 212 G HN 0.376 nan 8.290 nan 0.000 0.811 213 L N 0.065 121.209 121.223 -0.132 0.000 2.491 213 L HA 0.742 5.081 4.340 -0.001 0.000 0.264 213 L C 0.648 177.464 176.870 -0.090 0.000 1.053 213 L CA -0.414 54.353 54.840 -0.123 0.000 0.858 213 L CB 1.962 43.902 42.059 -0.200 0.000 1.519 213 L HN 0.675 nan 8.230 nan 0.000 0.508 214 S N -2.224 113.429 115.700 -0.078 0.000 2.873 214 S HA 0.324 4.793 4.470 -0.001 0.000 0.303 214 S C 0.225 174.799 174.600 -0.044 0.000 1.222 214 S CA -0.710 57.459 58.200 -0.052 0.000 0.923 214 S CB 1.100 64.281 63.200 -0.031 0.000 1.286 214 S HN 0.416 nan 8.310 nan 0.000 0.571 215 E N 2.080 122.264 120.200 -0.026 0.000 2.017 215 E HA -0.117 4.233 4.350 -0.001 0.000 0.220 215 E C 0.802 177.396 176.600 -0.010 0.000 1.032 215 E CA 2.006 58.397 56.400 -0.015 0.000 0.888 215 E CB -0.710 28.985 29.700 -0.009 0.000 0.801 215 E HN 0.721 nan 8.360 nan 0.000 0.503 216 N N 2.247 120.942 118.700 -0.008 0.000 2.526 216 N HA -0.059 4.680 4.740 -0.001 0.000 0.302 216 N C -1.527 173.982 175.510 -0.002 0.000 1.232 216 N CA 0.512 53.560 53.050 -0.003 0.000 1.127 216 N CB -0.325 38.158 38.487 -0.006 0.000 1.476 216 N HN 0.038 nan 8.380 nan 0.000 0.498 217 D N 1.230 121.635 120.400 0.008 0.000 2.419 217 D HA -0.005 4.634 4.640 -0.001 0.000 0.219 217 D C -0.921 175.420 176.300 0.067 0.000 1.349 217 D CA -0.444 53.567 54.000 0.019 0.000 0.964 217 D CB 0.815 41.598 40.800 -0.028 0.000 1.463 217 D HN 0.661 nan 8.370 nan 0.000 0.573 218 E N 1.461 121.721 120.200 0.100 0.000 2.344 218 E HA 0.116 4.466 4.350 -0.001 0.000 0.270 218 E C -0.521 176.254 176.600 0.292 0.000 1.021 218 E CA -0.515 55.972 56.400 0.146 0.000 0.887 218 E CB 1.596 31.354 29.700 0.097 0.000 0.997 218 E HN 0.409 nan 8.360 nan 0.000 0.429 219 W N 5.516 126.811 121.300 -0.010 0.000 2.347 219 W HA 0.158 4.818 4.660 -0.001 0.000 0.321 219 W C -0.492 176.018 176.519 -0.014 0.000 0.971 219 W CA -1.021 56.315 57.345 -0.015 0.000 1.508 219 W CB 1.332 30.784 29.460 -0.013 0.000 1.299 219 W HN 0.684 nan 8.180 nan 0.000 0.399 220 T N 1.518 115.987 114.554 -0.141 0.000 3.629 220 T HA 0.248 4.598 4.350 -0.001 0.000 0.317 220 T C 0.245 174.677 174.700 -0.447 0.000 1.690 220 T CA -0.193 61.768 62.100 -0.231 0.000 1.276 220 T CB 0.876 69.677 68.868 -0.113 0.000 1.205 220 T HN 0.384 nan 8.240 nan 0.000 0.824 221 Q N 1.488 120.875 119.800 -0.689 0.000 1.749 221 Q HA 0.255 4.594 4.340 -0.001 0.000 0.148 221 Q C 0.153 175.903 176.000 -0.416 0.000 0.429 221 Q CA 0.926 56.329 55.803 -0.666 0.000 0.698 221 Q CB 0.610 28.676 28.738 -1.120 0.000 0.863 221 Q HN 0.673 nan 8.270 nan 0.000 0.272 222 D N -0.876 119.279 120.400 -0.410 0.000 2.034 222 D HA -0.017 4.623 4.640 -0.001 0.000 0.239 222 D C 0.353 176.648 176.300 -0.008 0.000 1.437 222 D CA 0.047 53.958 54.000 -0.149 0.000 1.115 222 D CB 0.095 40.839 40.800 -0.095 0.000 2.733 222 D HN 0.196 nan 8.370 nan 0.000 0.258 223 R N 1.722 122.267 120.500 0.075 0.000 2.919 223 R HA 0.620 4.959 4.340 -0.001 0.000 0.284 223 R C 0.355 176.882 176.300 0.378 0.000 1.104 223 R CA -0.191 56.037 56.100 0.214 0.000 1.207 223 R CB 0.048 30.502 30.300 0.256 0.000 1.162 223 R HN 0.218 nan 8.270 nan 0.000 0.561 224 A N 0.881 123.866 122.820 0.275 0.000 2.425 224 A HA 0.125 4.444 4.320 -0.001 0.000 0.242 224 A C -0.278 177.398 177.584 0.153 0.000 1.077 224 A CA -0.406 51.760 52.037 0.216 0.000 0.781 224 A CB 0.123 19.185 19.000 0.103 0.000 1.020 224 A HN 0.669 nan 8.150 nan 0.000 0.494 225 K N 2.661 123.006 120.400 -0.091 0.000 2.436 225 K HA 0.119 4.438 4.320 -0.001 0.000 0.282 225 K C -2.090 174.238 176.600 -0.454 0.000 1.044 225 K CA -0.865 55.013 56.287 -0.681 0.000 1.028 225 K CB 0.329 32.567 32.500 -0.437 0.000 0.919 225 K HN 0.460 nan 8.250 nan 0.000 0.474 226 P HA -0.031 nan 4.420 nan 0.000 0.231 226 P C 0.096 177.337 177.300 -0.098 0.000 1.756 226 P CA -0.100 62.865 63.100 -0.225 0.000 0.990 226 P CB -0.329 31.230 31.700 -0.235 0.000 1.973 227 V N -0.474 119.380 119.914 -0.100 0.000 3.489 227 V HA 0.373 4.493 4.120 -0.001 0.000 0.297 227 V C 0.532 176.646 176.094 0.032 0.000 1.071 227 V CA -0.293 61.970 62.300 -0.062 0.000 1.074 227 V CB -0.423 31.355 31.823 -0.076 0.000 1.188 227 V HN 0.118 nan 8.190 nan 0.000 0.458 228 T N 3.510 118.049 114.554 -0.024 0.000 2.853 228 T HA 0.495 4.845 4.350 -0.001 0.000 0.298 228 T C -0.143 174.547 174.700 -0.015 0.000 0.978 228 T CA 0.297 62.370 62.100 -0.046 0.000 1.152 228 T CB 0.099 68.931 68.868 -0.060 0.000 0.914 228 T HN 1.054 nan 8.240 nan 0.000 0.539 229 Q N 1.884 121.686 119.800 0.004 0.000 2.738 229 Q HA 0.635 4.974 4.340 -0.001 0.000 0.301 229 Q C -1.751 174.230 176.000 -0.032 0.000 0.901 229 Q CA -0.977 54.819 55.803 -0.012 0.000 0.756 229 Q CB 1.085 29.831 28.738 0.014 0.000 1.463 229 Q HN 0.534 nan 8.270 nan 0.000 0.432 230 I N 1.533 122.072 120.570 -0.052 0.000 2.382 230 I HA 0.494 4.664 4.170 -0.001 0.000 0.285 230 I C -0.751 175.327 176.117 -0.066 0.000 1.007 230 I CA -1.210 60.048 61.300 -0.069 0.000 1.142 230 I CB 1.638 39.583 38.000 -0.091 0.000 1.289 230 I HN 0.410 nan 8.210 nan 0.000 0.453 231 V N 5.220 125.095 119.914 -0.065 0.000 2.743 231 V HA 0.689 4.809 4.120 -0.001 0.000 0.301 231 V C 0.337 176.384 176.094 -0.079 0.000 1.057 231 V CA -0.121 62.140 62.300 -0.065 0.000 1.006 231 V CB 1.705 33.489 31.823 -0.064 0.000 1.024 231 V HN 0.974 nan 8.190 nan 0.000 0.473 232 S N 0.977 116.634 115.700 -0.072 0.000 2.724 232 S HA 0.947 5.416 4.470 -0.001 0.000 0.278 232 S C -0.890 173.672 174.600 -0.064 0.000 1.190 232 S CA -0.248 57.899 58.200 -0.088 0.000 0.860 232 S CB 1.828 64.962 63.200 -0.111 0.000 1.206 232 S HN 2.049 nan 8.310 nan 0.000 0.507 233 A N 0.192 122.970 122.820 -0.070 0.000 2.583 233 A HA 0.745 5.065 4.320 -0.001 0.000 0.298 233 A C -1.529 176.031 177.584 -0.039 0.000 1.055 233 A CA -0.712 51.302 52.037 -0.038 0.000 0.714 233 A CB 1.113 20.090 19.000 -0.038 0.000 1.277 233 A HN 0.755 nan 8.150 nan 0.000 0.406 234 E N 0.124 120.312 120.200 -0.022 0.000 2.390 234 E HA 0.931 5.280 4.350 -0.001 0.000 0.249 234 E C -0.081 176.431 176.600 -0.146 0.000 0.981 234 E CA -0.120 56.218 56.400 -0.104 0.000 0.860 234 E CB 1.716 31.353 29.700 -0.105 0.000 1.278 234 E HN 1.826 nan 8.360 nan 0.000 0.416 235 A N -0.157 122.452 122.820 -0.352 0.000 2.581 235 A HA 0.540 4.859 4.320 -0.001 0.000 0.294 235 A C -1.773 175.726 177.584 -0.143 0.000 1.035 235 A CA -0.910 51.069 52.037 -0.096 0.000 0.684 235 A CB 0.753 19.871 19.000 0.197 0.000 1.282 235 A HN 0.423 nan 8.150 nan 0.000 0.417 236 W N 0.000 121.468 121.300 0.280 0.000 2.388 236 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 236 W CA 0.000 57.408 57.345 0.105 0.000 1.226 236 W CB 0.000 29.482 29.460 0.037 0.000 1.126 236 W HN 0.000 nan 8.180 nan 0.000 0.535