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 3csy_1_E DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVKPGGSLRL ScAASGFTLI NYRXNWVRQA PGKGLEWVSS DATA SEQUENCE ISSSSYIHYA DSVKGRFTIS RDNAENSLYL QLRAEDTAVY YcVREGPRAF DATA SEQUENCE DIWGQGTXVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.630 176.600 0.051 0.000 1.382 1 E CA 0.000 56.421 56.400 0.034 0.000 0.976 1 E CB 0.000 29.720 29.700 0.033 0.000 0.812 2 V N 1.815 121.770 119.914 0.069 0.000 2.673 2 V HA 0.130 4.250 4.120 -0.000 0.000 0.303 2 V C -0.179 175.969 176.094 0.089 0.000 1.046 2 V CA 1.090 63.456 62.300 0.111 0.000 1.126 2 V CB 0.053 31.919 31.823 0.072 0.000 0.934 2 V HN 0.680 nan 8.190 nan 0.000 0.487 3 Q N 4.107 123.983 119.800 0.126 0.000 3.083 3 Q HA 0.574 4.914 4.340 -0.000 0.000 0.310 3 Q C -1.904 174.151 176.000 0.091 0.000 0.880 3 Q CA -0.839 55.017 55.803 0.089 0.000 0.809 3 Q CB 0.859 29.628 28.738 0.052 0.000 1.596 3 Q HN 0.381 nan 8.270 nan 0.000 0.487 4 L N 0.737 121.995 121.223 0.058 0.000 2.409 4 L HA 0.615 4.955 4.340 -0.000 0.000 0.272 4 L C -0.999 175.882 176.870 0.018 0.000 0.980 4 L CA -0.833 54.023 54.840 0.026 0.000 0.826 4 L CB 1.768 43.834 42.059 0.012 0.000 1.268 4 L HN 0.592 nan 8.230 nan 0.000 0.407 5 L N 3.742 124.961 121.223 -0.006 0.000 2.270 5 L HA 0.342 4.682 4.340 -0.000 0.000 0.286 5 L C 0.041 176.917 176.870 0.010 0.000 1.059 5 L CA -0.279 54.563 54.840 0.003 0.000 0.839 5 L CB 0.479 42.530 42.059 -0.013 0.000 1.221 5 L HN 0.588 nan 8.230 nan 0.000 0.431 6 E N 2.492 122.719 120.200 0.045 0.000 2.152 6 E HA 0.280 4.630 4.350 -0.000 0.000 0.285 6 E C -0.386 176.248 176.600 0.056 0.000 1.043 6 E CA -0.258 56.188 56.400 0.077 0.000 0.839 6 E CB 1.578 31.359 29.700 0.136 0.000 1.069 6 E HN 0.547 nan 8.360 nan 0.000 0.399 7 S N 1.320 117.044 115.700 0.041 0.000 2.448 7 S HA 0.686 5.156 4.470 -0.000 0.000 0.271 7 S C 0.624 175.231 174.600 0.013 0.000 1.145 7 S CA -0.155 58.057 58.200 0.020 0.000 1.022 7 S CB 0.583 63.788 63.200 0.009 0.000 1.202 7 S HN 0.838 nan 8.310 nan 0.000 0.479 8 G N -0.656 108.137 108.800 -0.011 0.000 2.801 8 G HA2 0.308 4.268 3.960 -0.000 0.000 0.244 8 G HA3 0.308 4.268 3.960 -0.000 0.000 0.244 8 G C 0.319 175.189 174.900 -0.051 0.000 1.385 8 G CA -0.323 44.748 45.100 -0.049 0.000 0.894 8 G HN 1.940 nan 8.290 nan 0.000 0.562 9 G N -2.508 106.241 108.800 -0.086 0.000 2.297 9 G HA2 0.583 4.543 3.960 -0.000 0.000 0.209 9 G HA3 0.583 4.543 3.960 -0.000 0.000 0.209 9 G C 0.942 175.804 174.900 -0.064 0.000 1.267 9 G CA 1.034 46.094 45.100 -0.068 0.000 1.127 9 G HN 3.226 nan 8.290 nan 0.000 0.498 10 G N -1.316 107.459 108.800 -0.043 0.000 2.584 10 G HA2 0.447 4.407 3.960 -0.000 0.000 0.229 10 G HA3 0.447 4.407 3.960 -0.000 0.000 0.229 10 G C -0.036 174.845 174.900 -0.031 0.000 1.320 10 G CA 0.740 45.817 45.100 -0.037 0.000 0.891 10 G HN 2.478 nan 8.290 nan 0.000 0.573 11 L N -2.917 118.297 121.223 -0.015 0.000 2.376 11 L HA 1.003 5.343 4.340 -0.000 0.000 0.258 11 L C -0.502 176.377 176.870 0.015 0.000 1.013 11 L CA -1.223 53.623 54.840 0.011 0.000 0.822 11 L CB 2.188 44.276 42.059 0.048 0.000 1.388 11 L HN 1.738 nan 8.230 nan 0.000 0.413 12 V N 0.825 120.754 119.914 0.025 0.000 3.048 12 V HA 0.441 4.561 4.120 -0.000 0.000 0.303 12 V C -0.946 175.164 176.094 0.028 0.000 1.214 12 V CA -0.696 61.612 62.300 0.013 0.000 0.984 12 V CB 2.599 34.410 31.823 -0.020 0.000 1.054 12 V HN 0.898 nan 8.190 nan 0.000 0.430 13 K N 5.244 125.656 120.400 0.021 0.000 2.382 13 K HA 0.298 4.618 4.320 -0.000 0.000 0.275 13 K C -2.547 174.063 176.600 0.016 0.000 1.009 13 K CA -1.300 54.999 56.287 0.020 0.000 0.970 13 K CB 0.266 32.772 32.500 0.010 0.000 0.934 13 K HN 0.468 nan 8.250 nan 0.000 0.479 14 P HA -0.096 nan 4.420 nan 0.000 0.261 14 P C 0.660 177.968 177.300 0.013 0.000 1.183 14 P CA 0.968 64.081 63.100 0.021 0.000 0.761 14 P CB 0.386 32.099 31.700 0.021 0.000 0.785 15 G N 2.058 110.867 108.800 0.014 0.000 2.253 15 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.209 15 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.209 15 G C 0.603 175.503 174.900 -0.000 0.000 0.997 15 G CA -0.236 44.868 45.100 0.007 0.000 0.640 15 G HN 0.859 nan 8.290 nan 0.000 0.496 16 G N -0.028 108.770 108.800 -0.004 0.000 2.651 16 G HA2 0.553 4.513 3.960 -0.000 0.000 0.260 16 G HA3 0.553 4.513 3.960 -0.000 0.000 0.260 16 G C -0.001 174.879 174.900 -0.033 0.000 1.216 16 G CA 0.849 45.938 45.100 -0.018 0.000 0.913 16 G HN 0.931 nan 8.290 nan 0.000 0.535 17 S N -1.133 114.536 115.700 -0.052 0.000 2.566 17 S HA 0.739 5.209 4.470 -0.000 0.000 0.298 17 S C -0.700 173.833 174.600 -0.111 0.000 1.083 17 S CA -0.460 57.690 58.200 -0.084 0.000 0.978 17 S CB 1.721 64.878 63.200 -0.072 0.000 1.073 17 S HN 0.536 nan 8.310 nan 0.000 0.491 18 L N 1.294 122.415 121.223 -0.170 0.000 2.540 18 L HA 0.629 4.969 4.340 -0.000 0.000 0.256 18 L C -1.288 175.437 176.870 -0.242 0.000 1.001 18 L CA -0.656 54.072 54.840 -0.186 0.000 0.843 18 L CB 2.278 44.212 42.059 -0.207 0.000 1.436 18 L HN 0.622 nan 8.230 nan 0.000 0.410 19 R N 2.654 123.033 120.500 -0.202 0.000 2.473 19 R HA 0.587 4.927 4.340 -0.000 0.000 0.303 19 R C -1.415 174.769 176.300 -0.193 0.000 1.002 19 R CA -0.536 55.444 56.100 -0.201 0.000 0.884 19 R CB 1.159 31.401 30.300 -0.097 0.000 1.173 19 R HN 0.547 nan 8.270 nan 0.000 0.464 20 L N 2.207 123.235 121.223 -0.326 0.000 2.475 20 L HA 0.534 4.874 4.340 -0.000 0.000 0.253 20 L C 0.235 177.058 176.870 -0.079 0.000 1.198 20 L CA -0.307 54.361 54.840 -0.288 0.000 0.814 20 L CB 1.277 42.938 42.059 -0.663 0.000 1.134 20 L HN 0.831 nan 8.230 nan 0.000 0.478 21 S N -0.556 115.175 115.700 0.052 0.000 2.595 21 S HA 0.620 5.090 4.470 -0.000 0.000 0.270 21 S C -1.124 173.502 174.600 0.044 0.000 1.145 21 S CA -0.902 57.304 58.200 0.011 0.000 0.825 21 S CB 1.498 64.632 63.200 -0.110 0.000 1.107 21 S HN 1.094 nan 8.310 nan 0.000 0.461 22 c N 1.093 119.617 118.600 -0.127 0.000 3.097 22 c HA 0.848 5.418 4.570 -0.000 0.000 0.422 22 c C 0.307 174.290 174.090 -0.179 0.000 0.999 22 c CA 0.134 56.406 56.329 -0.095 0.000 1.235 22 c CB 0.073 42.570 42.510 -0.022 0.000 1.615 22 c HN 1.859 nan 8.230 nan 0.000 0.553 23 A N 3.306 126.037 122.820 -0.147 0.000 2.250 23 A HA 0.977 5.297 4.320 -0.000 0.000 0.283 23 A C 0.470 177.966 177.584 -0.146 0.000 1.206 23 A CA 0.082 52.029 52.037 -0.150 0.000 0.840 23 A CB 0.492 19.425 19.000 -0.113 0.000 1.220 23 A HN 2.735 nan 8.150 nan 0.000 0.505 24 A N -0.843 121.852 122.820 -0.209 0.000 2.547 24 A HA 0.669 4.989 4.320 -0.000 0.000 0.297 24 A C -0.492 176.891 177.584 -0.335 0.000 1.056 24 A CA -0.295 51.565 52.037 -0.294 0.000 0.688 24 A CB 1.159 19.812 19.000 -0.579 0.000 1.282 24 A HN 1.055 nan 8.150 nan 0.000 0.400 25 S N -0.142 115.422 115.700 -0.227 0.000 2.532 25 S HA 0.802 5.272 4.470 -0.000 0.000 0.301 25 S C 0.981 175.516 174.600 -0.108 0.000 1.083 25 S CA 0.269 58.372 58.200 -0.161 0.000 1.025 25 S CB 1.623 64.782 63.200 -0.068 0.000 1.056 25 S HN 2.513 nan 8.310 nan 0.000 0.494 26 G N 1.569 110.323 108.800 -0.076 0.000 2.527 26 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 26 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 26 G C -0.096 174.853 174.900 0.081 0.000 1.177 26 G CA 0.342 45.459 45.100 0.028 0.000 0.695 26 G HN 0.994 nan 8.290 nan 0.000 0.517 27 F N 1.118 121.054 119.950 -0.023 0.000 2.557 27 F HA 0.865 5.392 4.527 -0.000 0.000 0.336 27 F C -0.025 175.802 175.800 0.044 0.000 1.058 27 F CA -0.528 57.478 58.000 0.010 0.000 0.988 27 F CB 1.275 40.212 39.000 -0.105 0.000 1.275 27 F HN 0.087 nan 8.300 nan 0.000 0.488 28 T N 2.646 117.381 114.554 0.300 0.000 2.771 28 T HA 0.351 4.701 4.350 -0.000 0.000 0.281 28 T C 1.106 176.035 174.700 0.380 0.000 0.982 28 T CA -0.590 61.605 62.100 0.158 0.000 0.978 28 T CB 1.510 70.472 68.868 0.157 0.000 0.930 28 T HN 0.700 nan 8.240 nan 0.000 0.447 29 L N 2.342 123.662 121.223 0.161 0.000 2.353 29 L HA -0.028 4.312 4.340 -0.000 0.000 0.220 29 L C 2.015 179.052 176.870 0.278 0.000 1.133 29 L CA 1.093 56.104 54.840 0.285 0.000 0.798 29 L CB -0.413 41.712 42.059 0.109 0.000 0.922 29 L HN 0.735 nan 8.230 nan 0.000 0.445 30 I N -0.860 119.823 120.570 0.188 0.000 2.614 30 I HA -0.234 3.936 4.170 -0.000 0.000 0.258 30 I C 1.809 177.973 176.117 0.079 0.000 1.189 30 I CA 1.071 62.439 61.300 0.113 0.000 1.462 30 I CB -0.394 37.647 38.000 0.069 0.000 1.092 30 I HN 0.347 nan 8.210 nan 0.000 0.442 31 N N -0.361 118.386 118.700 0.078 0.000 2.392 31 N HA 0.043 4.783 4.740 -0.000 0.000 0.177 31 N C -0.428 174.842 175.510 -0.399 0.000 1.066 31 N CA 0.375 53.285 53.050 -0.234 0.000 0.895 31 N CB 0.503 38.708 38.487 -0.470 0.000 0.988 31 N HN 0.290 nan 8.380 nan 0.000 0.457 32 Y N 0.707 121.041 120.300 0.055 0.000 2.391 32 Y HA 0.354 4.904 4.550 -0.000 0.000 0.341 32 Y C 0.437 176.348 175.900 0.019 0.000 0.965 32 Y CA -1.207 56.901 58.100 0.013 0.000 1.067 32 Y CB 1.256 39.692 38.460 -0.041 0.000 1.199 32 Y HN -0.200 nan 8.280 nan 0.000 0.450 36 W N 1.075 122.307 121.300 -0.113 0.000 2.361 36 W HA 0.686 5.346 4.660 -0.000 0.000 0.314 36 W C -0.686 175.777 176.519 -0.093 0.000 1.041 36 W CA -0.616 56.689 57.345 -0.067 0.000 1.241 36 W CB 1.464 30.928 29.460 0.007 0.000 1.279 36 W HN 0.095 nan 8.180 nan 0.000 0.436 37 V N 5.753 125.815 119.914 0.246 0.000 2.443 37 V HA 0.466 4.586 4.120 -0.000 0.000 0.293 37 V C 0.275 176.540 176.094 0.285 0.000 1.021 37 V CA -1.160 61.289 62.300 0.248 0.000 0.848 37 V CB 1.035 33.018 31.823 0.266 0.000 0.998 37 V HN 0.558 nan 8.190 nan 0.000 0.424 38 R N 4.162 124.691 120.500 0.050 0.000 2.606 38 R HA 0.670 5.010 4.340 -0.000 0.000 0.249 38 R C -0.800 175.465 176.300 -0.057 0.000 1.127 38 R CA -0.729 55.183 56.100 -0.314 0.000 1.133 38 R CB 1.655 31.363 30.300 -0.987 0.000 1.243 38 R HN 0.702 nan 8.270 nan 0.000 0.558 39 Q N 0.513 120.220 119.800 -0.155 0.000 2.795 39 Q HA 0.323 4.663 4.340 -0.000 0.000 0.220 39 Q C -1.464 174.510 176.000 -0.044 0.000 0.795 39 Q CA -0.314 55.490 55.803 0.002 0.000 0.875 39 Q CB 1.613 30.446 28.738 0.160 0.000 1.467 39 Q HN 0.864 nan 8.270 nan 0.000 0.449 40 A N 4.153 126.955 122.820 -0.030 0.000 2.547 40 A HA 0.315 4.635 4.320 -0.000 0.000 0.233 40 A C -2.214 175.377 177.584 0.012 0.000 1.067 40 A CA -0.536 51.496 52.037 -0.007 0.000 0.763 40 A CB -0.309 18.701 19.000 0.017 0.000 1.007 40 A HN 0.524 nan 8.150 nan 0.000 0.506 41 P HA 0.218 nan 4.420 nan 0.000 0.261 41 P C 0.770 178.086 177.300 0.026 0.000 1.203 41 P CA 1.858 64.969 63.100 0.019 0.000 0.767 41 P CB 0.207 31.922 31.700 0.026 0.000 0.785 42 G N 2.320 111.134 108.800 0.024 0.000 2.323 42 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.292 42 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.292 42 G C -0.142 174.775 174.900 0.028 0.000 1.040 42 G CA 0.117 45.232 45.100 0.025 0.000 0.942 42 G HN 0.556 nan 8.290 nan 0.000 0.506 43 K N -1.191 119.229 120.400 0.033 0.000 2.522 43 K HA 0.625 4.945 4.320 -0.000 0.000 0.275 43 K C 0.697 177.325 176.600 0.047 0.000 1.006 43 K CA -0.630 55.679 56.287 0.037 0.000 0.890 43 K CB 1.313 33.836 32.500 0.037 0.000 1.475 43 K HN 0.432 nan 8.250 nan 0.000 0.441 44 G N 0.986 109.816 108.800 0.051 0.000 2.484 44 G HA2 0.279 4.239 3.960 -0.000 0.000 0.235 44 G HA3 0.279 4.239 3.960 -0.000 0.000 0.235 44 G C -0.327 174.629 174.900 0.093 0.000 1.282 44 G CA -0.236 44.904 45.100 0.066 0.000 0.857 44 G HN 0.282 nan 8.290 nan 0.000 0.571 45 L N 0.237 121.537 121.223 0.130 0.000 2.276 45 L HA 0.595 4.935 4.340 -0.000 0.000 0.286 45 L C 0.292 177.301 176.870 0.232 0.000 1.061 45 L CA -0.884 54.075 54.840 0.198 0.000 0.807 45 L CB 1.187 43.414 42.059 0.280 0.000 1.177 45 L HN 0.612 nan 8.230 nan 0.000 0.429 46 E N 2.281 122.609 120.200 0.212 0.000 2.179 46 E HA 0.242 4.592 4.350 -0.000 0.000 0.275 46 E C -1.419 175.371 176.600 0.316 0.000 0.945 46 E CA -0.876 55.667 56.400 0.238 0.000 0.792 46 E CB 1.062 30.854 29.700 0.153 0.000 1.125 46 E HN 0.684 nan 8.360 nan 0.000 0.397 47 W N 5.487 126.917 121.300 0.217 0.000 2.253 47 W HA 0.198 4.858 4.660 -0.000 0.000 0.322 47 W C -0.426 176.225 176.519 0.220 0.000 1.342 47 W CA -0.185 57.306 57.345 0.243 0.000 1.218 47 W CB 0.873 30.491 29.460 0.264 0.000 1.205 47 W HN 0.366 nan 8.180 nan 0.000 0.551 48 V N 3.791 123.272 119.914 -0.721 0.000 2.599 48 V HA 0.158 4.278 4.120 -0.000 0.000 0.237 48 V C 0.432 175.841 176.094 -1.142 0.000 1.081 48 V CA 1.059 62.994 62.300 -0.607 0.000 1.107 48 V CB 0.178 31.998 31.823 -0.006 0.000 0.808 48 V HN 0.582 nan 8.190 nan 0.000 0.486 49 S N -0.881 114.211 115.700 -1.013 0.000 2.588 49 S HA 0.630 5.100 4.470 -0.000 0.000 0.269 49 S C -1.291 173.351 174.600 0.070 0.000 1.157 49 S CA 0.104 57.999 58.200 -0.509 0.000 0.824 49 S CB 2.047 65.215 63.200 -0.053 0.000 1.126 49 S HN 0.633 nan 8.310 nan 0.000 0.464 50 S N 2.733 118.628 115.700 0.325 0.000 2.572 50 S HA 0.733 5.203 4.470 -0.000 0.000 0.274 50 S C -0.787 173.897 174.600 0.139 0.000 1.150 50 S CA -0.676 57.733 58.200 0.349 0.000 0.944 50 S CB 1.086 64.636 63.200 0.585 0.000 1.071 50 S HN 0.866 nan 8.310 nan 0.000 0.479 51 I N 1.675 122.298 120.570 0.089 0.000 3.730 51 I HA 0.545 4.715 4.170 -0.000 0.000 0.273 51 I C 1.444 177.604 176.117 0.072 0.000 1.166 51 I CA -0.495 60.833 61.300 0.047 0.000 1.156 51 I CB 1.819 39.852 38.000 0.056 0.000 1.385 51 I HN 0.905 nan 8.210 nan 0.000 0.486 52 S N 0.079 115.835 115.700 0.093 0.000 2.348 52 S HA -0.126 4.344 4.470 -0.000 0.000 0.219 52 S C 1.765 176.412 174.600 0.078 0.000 1.033 52 S CA 1.057 59.309 58.200 0.088 0.000 0.974 52 S CB -0.928 62.319 63.200 0.079 0.000 0.868 52 S HN 0.766 nan 8.310 nan 0.000 0.459 53 S N 1.327 117.076 115.700 0.081 0.000 2.537 53 S HA 0.053 4.523 4.470 -0.000 0.000 0.240 53 S C 0.897 175.522 174.600 0.041 0.000 0.981 53 S CA 0.662 58.900 58.200 0.063 0.000 0.948 53 S CB -0.935 62.312 63.200 0.078 0.000 0.759 53 S HN 0.715 nan 8.310 nan 0.000 0.531 54 S N -0.224 115.505 115.700 0.048 0.000 3.476 54 S HA -0.175 4.295 4.470 -0.000 0.000 0.309 54 S C 1.109 175.694 174.600 -0.025 0.000 1.222 54 S CA 0.819 59.034 58.200 0.025 0.000 0.922 54 S CB -2.216 61.000 63.200 0.027 0.000 1.023 54 S HN 0.694 nan 8.310 nan 0.000 0.591 55 S N -1.242 114.430 115.700 -0.048 0.000 2.468 55 S HA 0.208 4.678 4.470 -0.000 0.000 0.226 55 S C 0.207 174.538 174.600 -0.449 0.000 1.051 55 S CA 0.390 58.443 58.200 -0.244 0.000 0.943 55 S CB 0.119 63.144 63.200 -0.291 0.000 0.810 55 S HN 0.618 nan 8.310 nan 0.000 0.509 56 Y N 1.143 121.402 120.300 -0.068 0.000 2.356 56 Y HA 0.594 5.144 4.550 -0.000 0.000 0.334 56 Y C -0.325 175.400 175.900 -0.291 0.000 0.958 56 Y CA -0.651 57.355 58.100 -0.156 0.000 1.196 56 Y CB 0.515 38.907 38.460 -0.113 0.000 1.137 56 Y HN 0.023 nan 8.280 nan 0.000 0.485 57 I N 4.242 124.649 120.570 -0.270 0.000 2.509 57 I HA 0.378 4.548 4.170 -0.000 0.000 0.293 57 I C -0.908 174.958 176.117 -0.418 0.000 1.020 57 I CA -0.828 60.285 61.300 -0.311 0.000 1.088 57 I CB 1.618 39.506 38.000 -0.186 0.000 1.267 57 I HN 0.545 nan 8.210 nan 0.000 0.430 58 H N 5.724 124.786 119.070 -0.013 0.000 2.744 58 H HA 0.402 4.958 4.556 -0.000 0.000 0.339 58 H C -1.413 173.958 175.328 0.072 0.000 1.004 58 H CA -0.581 55.565 56.048 0.162 0.000 1.257 58 H CB 1.380 31.355 29.762 0.355 0.000 1.552 58 H HN 0.380 nan 8.280 nan 0.000 0.522 59 Y N 0.392 120.917 120.300 0.376 0.000 2.457 59 Y HA 0.514 5.064 4.550 -0.000 0.000 0.333 59 Y C 0.765 176.747 175.900 0.137 0.000 1.119 59 Y CA -1.006 57.163 58.100 0.116 0.000 1.143 59 Y CB 1.287 39.782 38.460 0.058 0.000 1.230 59 Y HN 0.670 nan 8.280 nan 0.000 0.469 60 A N 1.387 124.222 122.820 0.025 0.000 2.425 60 A HA 0.092 4.412 4.320 -0.000 0.000 0.249 60 A C 0.921 178.580 177.584 0.126 0.000 1.084 60 A CA -0.398 51.726 52.037 0.145 0.000 0.781 60 A CB 0.129 19.121 19.000 -0.013 0.000 1.019 60 A HN 0.929 nan 8.150 nan 0.000 0.490 61 D N 1.443 121.934 120.400 0.152 0.000 2.126 61 D HA -0.193 4.447 4.640 -0.000 0.000 0.190 61 D C 2.314 178.621 176.300 0.011 0.000 1.001 61 D CA 2.441 56.494 54.000 0.087 0.000 0.841 61 D CB -0.266 40.585 40.800 0.085 0.000 0.949 61 D HN 0.702 nan 8.370 nan 0.000 0.446 62 S N -0.696 114.999 115.700 -0.008 0.000 2.500 62 S HA -0.086 4.384 4.470 -0.000 0.000 0.239 62 S C 1.949 176.444 174.600 -0.174 0.000 0.989 62 S CA 0.621 58.784 58.200 -0.063 0.000 0.951 62 S CB 0.001 63.179 63.200 -0.038 0.000 0.759 62 S HN 0.111 nan 8.310 nan 0.000 0.523 63 V N 0.468 120.243 119.914 -0.231 0.000 3.379 63 V HA 0.235 4.355 4.120 -0.000 0.000 0.249 63 V C 0.992 176.844 176.094 -0.403 0.000 1.184 63 V CA -0.121 61.876 62.300 -0.505 0.000 1.106 63 V CB -0.143 31.312 31.823 -0.612 0.000 0.826 63 V HN 0.367 nan 8.190 nan 0.000 0.465 64 K N 0.746 121.025 120.400 -0.203 0.000 2.511 64 K HA 0.110 4.430 4.320 -0.000 0.000 0.277 64 K C 1.226 177.698 176.600 -0.212 0.000 1.025 64 K CA 1.200 57.373 56.287 -0.189 0.000 1.112 64 K CB -0.005 32.479 32.500 -0.026 0.000 0.859 64 K HN 0.487 nan 8.250 nan 0.000 0.485 65 G N 3.632 112.273 108.800 -0.265 0.000 2.213 65 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.236 65 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.236 65 G C 0.818 175.632 174.900 -0.142 0.000 0.991 65 G CA 0.374 45.373 45.100 -0.169 0.000 0.629 65 G HN 0.700 nan 8.290 nan 0.000 0.517 66 R N -1.268 119.133 120.500 -0.165 0.000 2.215 66 R HA 0.393 4.733 4.340 -0.000 0.000 0.190 66 R C 0.526 176.932 176.300 0.176 0.000 0.968 66 R CA 0.173 56.260 56.100 -0.021 0.000 1.122 66 R CB 0.184 30.455 30.300 -0.048 0.000 1.151 66 R HN 0.228 nan 8.270 nan 0.000 0.582 67 F N 2.024 121.834 119.950 -0.233 0.000 2.370 67 F HA 0.321 4.848 4.527 -0.000 0.000 0.324 67 F C 0.739 176.373 175.800 -0.276 0.000 1.116 67 F CA -1.176 56.699 58.000 -0.209 0.000 1.123 67 F CB 1.226 40.146 39.000 -0.134 0.000 1.238 67 F HN -0.089 nan 8.300 nan 0.000 0.536 68 T N 0.580 115.200 114.554 0.111 0.000 3.066 68 T HA 0.483 4.833 4.350 -0.000 0.000 0.318 68 T C -0.712 174.159 174.700 0.285 0.000 0.979 68 T CA -0.567 61.657 62.100 0.206 0.000 1.025 68 T CB 0.757 69.674 68.868 0.083 0.000 1.002 68 T HN 0.596 nan 8.240 nan 0.000 0.453 69 I N 3.834 124.683 120.570 0.464 0.000 2.395 69 I HA 0.596 4.766 4.170 -0.000 0.000 0.289 69 I C -0.215 176.037 176.117 0.225 0.000 1.023 69 I CA 0.041 61.516 61.300 0.292 0.000 1.350 69 I CB 0.748 38.911 38.000 0.272 0.000 1.409 69 I HN 0.976 nan 8.210 nan 0.000 0.507 70 S N 7.248 123.088 115.700 0.234 0.000 2.546 70 S HA 0.644 5.114 4.470 -0.000 0.000 0.274 70 S C -0.649 174.112 174.600 0.268 0.000 1.121 70 S CA -1.050 57.260 58.200 0.183 0.000 0.887 70 S CB 2.116 65.374 63.200 0.097 0.000 1.094 70 S HN 0.888 nan 8.310 nan 0.000 0.474 71 R N 0.345 120.970 120.500 0.207 0.000 3.006 71 R HA 0.724 5.064 4.340 -0.000 0.000 0.235 71 R C -1.759 174.669 176.300 0.214 0.000 1.362 71 R CA -0.619 55.629 56.100 0.247 0.000 1.067 71 R CB 1.159 31.552 30.300 0.156 0.000 1.396 71 R HN 0.617 nan 8.270 nan 0.000 0.504 72 D N -0.258 120.273 120.400 0.219 0.000 2.668 72 D HA 0.183 4.823 4.640 -0.000 0.000 0.247 72 D C -0.166 176.199 176.300 0.108 0.000 1.268 72 D CA -0.421 53.673 54.000 0.157 0.000 0.842 72 D CB 0.388 41.314 40.800 0.209 0.000 1.399 72 D HN 0.597 nan 8.370 nan 0.000 0.530 73 N N 1.060 119.808 118.700 0.080 0.000 2.182 73 N HA -0.268 4.472 4.740 -0.000 0.000 0.192 73 N C 1.579 177.112 175.510 0.038 0.000 1.007 73 N CA 1.513 54.597 53.050 0.058 0.000 0.873 73 N CB 0.214 38.734 38.487 0.055 0.000 0.998 73 N HN 0.481 nan 8.380 nan 0.000 0.436 74 A N 1.480 124.324 122.820 0.041 0.000 1.835 74 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 74 A C 2.031 179.629 177.584 0.024 0.000 1.199 74 A CA 1.380 53.434 52.037 0.028 0.000 0.615 74 A CB -0.584 18.432 19.000 0.027 0.000 0.838 74 A HN 0.133 nan 8.150 nan 0.000 0.444 75 E N -0.486 119.741 120.200 0.046 0.000 2.526 75 E HA -0.028 4.322 4.350 -0.000 0.000 0.198 75 E C 0.262 176.868 176.600 0.010 0.000 1.091 75 E CA 0.362 56.788 56.400 0.044 0.000 0.880 75 E CB -0.656 29.104 29.700 0.100 0.000 0.873 75 E HN 0.535 nan 8.360 nan 0.000 0.527 76 N N -0.282 118.416 118.700 -0.004 0.000 2.716 76 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 76 N C -1.514 173.941 175.510 -0.092 0.000 1.033 76 N CA 0.982 53.993 53.050 -0.065 0.000 0.727 76 N CB -1.087 37.323 38.487 -0.128 0.000 0.950 76 N HN 0.106 nan 8.380 nan 0.000 0.541 77 S N -0.936 114.746 115.700 -0.029 0.000 2.627 77 S HA 0.833 5.303 4.470 -0.000 0.000 0.283 77 S C -1.554 172.985 174.600 -0.101 0.000 1.127 77 S CA -0.793 57.334 58.200 -0.122 0.000 0.863 77 S CB 1.152 64.247 63.200 -0.175 0.000 1.121 77 S HN 0.389 nan 8.310 nan 0.000 0.479 78 L N 2.383 123.432 121.223 -0.291 0.000 2.388 78 L HA 0.808 5.148 4.340 -0.000 0.000 0.264 78 L C -2.073 174.688 176.870 -0.182 0.000 0.998 78 L CA -0.321 54.471 54.840 -0.080 0.000 0.817 78 L CB 1.618 43.629 42.059 -0.080 0.000 1.338 78 L HN 0.828 nan 8.230 nan 0.000 0.414 79 Y N 3.878 124.365 120.300 0.312 0.000 2.588 79 Y HA 0.748 5.298 4.550 -0.000 0.000 0.343 79 Y C -1.206 174.817 175.900 0.204 0.000 1.065 79 Y CA -1.086 57.167 58.100 0.255 0.000 1.038 79 Y CB 2.096 40.611 38.460 0.092 0.000 1.297 79 Y HN 0.571 nan 8.280 nan 0.000 0.467 80 L N 2.568 123.780 121.223 -0.018 0.000 2.491 80 L HA 0.507 4.847 4.340 -0.000 0.000 0.267 80 L C -1.235 175.403 176.870 -0.387 0.000 0.971 80 L CA -0.645 53.980 54.840 -0.358 0.000 0.857 80 L CB 1.716 43.055 42.059 -1.201 0.000 1.226 80 L HN 0.718 nan 8.230 nan 0.000 0.408 81 Q N 4.277 123.936 119.800 -0.234 0.000 2.235 81 Q HA 0.833 5.173 4.340 -0.000 0.000 0.250 81 Q C -1.800 173.988 176.000 -0.353 0.000 0.909 81 Q CA -0.068 55.589 55.803 -0.244 0.000 0.910 81 Q CB 1.407 30.075 28.738 -0.117 0.000 1.223 81 Q HN 0.798 nan 8.270 nan 0.000 0.432 82 L N 3.778 125.035 121.223 0.057 0.000 2.830 82 L HA 0.385 4.725 4.340 -0.000 0.000 0.259 82 L C -0.864 176.049 176.870 0.073 0.000 0.943 82 L CA -0.635 54.258 54.840 0.089 0.000 0.997 82 L CB 1.473 43.555 42.059 0.037 0.000 1.427 82 L HN 0.699 nan 8.230 nan 0.000 0.456 83 R N 1.602 122.153 120.500 0.084 0.000 2.679 83 R HA 0.343 4.683 4.340 -0.000 0.000 0.269 83 R C 1.000 177.342 176.300 0.070 0.000 1.076 83 R CA 0.226 56.360 56.100 0.058 0.000 1.160 83 R CB 0.848 31.171 30.300 0.038 0.000 1.054 83 R HN 0.750 nan 8.270 nan 0.000 0.507 84 A N 1.773 124.626 122.820 0.054 0.000 2.121 84 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 84 A C 1.314 178.941 177.584 0.071 0.000 1.154 84 A CA 1.206 53.279 52.037 0.061 0.000 0.679 84 A CB -0.246 18.781 19.000 0.045 0.000 0.795 84 A HN 0.765 nan 8.150 nan 0.000 0.458 85 E N -0.425 119.815 120.200 0.067 0.000 2.419 85 E HA 0.015 4.365 4.350 -0.000 0.000 0.190 85 E C -0.497 176.160 176.600 0.096 0.000 1.040 85 E CA 0.172 56.613 56.400 0.068 0.000 0.900 85 E CB -0.110 29.619 29.700 0.048 0.000 1.054 85 E HN 0.393 nan 8.360 nan 0.000 0.462 86 D N 1.313 121.795 120.400 0.137 0.000 2.354 86 D HA 0.002 4.642 4.640 -0.000 0.000 0.209 86 D C -0.066 176.385 176.300 0.252 0.000 1.015 86 D CA 0.364 54.505 54.000 0.235 0.000 0.867 86 D CB 0.134 41.118 40.800 0.306 0.000 0.933 86 D HN 0.034 nan 8.370 nan 0.000 0.520 87 T N 1.613 116.266 114.554 0.165 0.000 2.738 87 T HA 0.387 4.737 4.350 -0.000 0.000 0.277 87 T C 0.288 175.053 174.700 0.108 0.000 0.981 87 T CA 0.257 62.443 62.100 0.144 0.000 1.211 87 T CB 0.262 69.197 68.868 0.113 0.000 0.932 87 T HN 0.180 nan 8.240 nan 0.000 0.522 88 A N 3.192 126.079 122.820 0.112 0.000 2.410 88 A HA 0.613 4.933 4.320 -0.000 0.000 0.300 88 A C -1.249 176.299 177.584 -0.060 0.000 1.077 88 A CA -0.841 51.174 52.037 -0.036 0.000 0.610 88 A CB 0.796 19.680 19.000 -0.193 0.000 1.371 88 A HN 0.525 nan 8.150 nan 0.000 0.510 89 V N 1.154 120.948 119.914 -0.200 0.000 2.350 89 V HA 0.420 4.540 4.120 -0.000 0.000 0.276 89 V C -1.313 174.517 176.094 -0.440 0.000 1.028 89 V CA -0.064 62.082 62.300 -0.257 0.000 0.860 89 V CB 0.428 32.040 31.823 -0.351 0.000 0.990 89 V HN 0.611 nan 8.190 nan 0.000 0.453 90 Y N 4.928 125.102 120.300 -0.210 0.000 2.404 90 Y HA 0.514 5.064 4.550 -0.000 0.000 0.344 90 Y C -0.112 175.818 175.900 0.051 0.000 0.970 90 Y CA -0.535 57.545 58.100 -0.033 0.000 1.180 90 Y CB 0.630 39.086 38.460 -0.007 0.000 1.138 90 Y HN 0.529 nan 8.280 nan 0.000 0.510 91 Y N 1.875 122.429 120.300 0.423 0.000 2.334 91 Y HA 0.417 4.967 4.550 -0.000 0.000 0.328 91 Y C 0.386 176.338 175.900 0.087 0.000 1.130 91 Y CA -1.726 56.560 58.100 0.310 0.000 1.163 91 Y CB 0.914 39.616 38.460 0.404 0.000 1.207 91 Y HN 0.651 nan 8.280 nan 0.000 0.471 92 c N 2.396 120.920 118.600 -0.126 0.000 2.273 92 c HA 0.895 5.465 4.570 -0.000 0.000 0.328 92 c C -0.443 173.322 174.090 -0.543 0.000 1.275 92 c CA -1.000 54.833 56.329 -0.828 0.000 1.704 92 c CB -0.880 40.808 42.510 -1.370 0.000 2.326 92 c HN 0.575 nan 8.230 nan 0.000 0.517 93 V N 4.656 124.151 119.914 -0.697 0.000 2.555 93 V HA 0.547 4.667 4.120 -0.000 0.000 0.302 93 V C 0.237 175.945 176.094 -0.644 0.000 1.038 93 V CA -0.558 61.263 62.300 -0.799 0.000 0.887 93 V CB 1.646 32.623 31.823 -1.409 0.000 0.991 93 V HN 0.932 nan 8.190 nan 0.000 0.434 94 R N 2.549 122.734 120.500 -0.524 0.000 2.234 94 R HA 0.320 4.660 4.340 -0.000 0.000 0.324 94 R C 0.040 176.163 176.300 -0.294 0.000 1.054 94 R CA -0.225 55.615 56.100 -0.433 0.000 0.912 94 R CB 0.747 30.648 30.300 -0.666 0.000 1.030 94 R HN 0.874 nan 8.270 nan 0.000 0.455 95 E N 1.908 122.026 120.200 -0.136 0.000 2.345 95 E HA 0.240 4.590 4.350 -0.000 0.000 0.259 95 E C 0.024 176.687 176.600 0.104 0.000 1.117 95 E CA -0.440 56.002 56.400 0.069 0.000 0.913 95 E CB 0.841 30.620 29.700 0.132 0.000 1.057 95 E HN 0.756 nan 8.360 nan 0.000 0.432 96 G N 1.221 110.091 108.800 0.117 0.000 2.667 96 G HA2 0.061 4.021 3.960 -0.000 0.000 0.250 96 G HA3 0.061 4.021 3.960 -0.000 0.000 0.250 96 G C -1.662 173.301 174.900 0.105 0.000 1.212 96 G CA -0.758 44.409 45.100 0.112 0.000 0.874 96 G HN 0.520 nan 8.290 nan 0.000 0.561 97 P HA -0.036 nan 4.420 nan 0.000 0.222 97 P C 1.404 178.663 177.300 -0.068 0.000 1.153 97 P CA 0.599 63.636 63.100 -0.106 0.000 0.798 97 P CB 0.288 31.873 31.700 -0.191 0.000 0.796 98 R N -0.210 120.269 120.500 -0.035 0.000 2.241 98 R HA 0.019 4.359 4.340 -0.000 0.000 0.224 98 R C 1.976 178.256 176.300 -0.033 0.000 1.101 98 R CA 0.945 57.023 56.100 -0.036 0.000 0.995 98 R CB -0.490 29.793 30.300 -0.029 0.000 0.870 98 R HN 0.210 nan 8.270 nan 0.000 0.463 99 A N 0.995 123.806 122.820 -0.015 0.000 3.129 99 A HA 0.200 4.520 4.320 -0.000 0.000 0.200 99 A C 0.450 178.025 177.584 -0.016 0.000 1.924 99 A CA 0.187 52.219 52.037 -0.008 0.000 0.781 99 A CB -0.033 18.984 19.000 0.027 0.000 1.283 99 A HN 0.179 nan 8.150 nan 0.000 0.467 100 F N 0.650 120.587 119.950 -0.022 0.000 2.453 100 F HA 0.189 4.716 4.527 -0.000 0.000 0.358 100 F C 0.247 176.024 175.800 -0.038 0.000 1.129 100 F CA -0.672 57.249 58.000 -0.131 0.000 1.200 100 F CB 1.058 39.931 39.000 -0.213 0.000 1.431 100 F HN 0.580 nan 8.300 nan 0.000 0.503 101 D N 1.224 121.681 120.400 0.094 0.000 2.347 101 D HA 0.019 4.659 4.640 -0.000 0.000 0.213 101 D C 0.320 176.649 176.300 0.049 0.000 0.985 101 D CA 0.923 54.965 54.000 0.071 0.000 0.879 101 D CB 0.603 41.406 40.800 0.005 0.000 0.919 101 D HN 0.324 nan 8.370 nan 0.000 0.526 102 I N 0.181 120.713 120.570 -0.063 0.000 2.529 102 I HA 0.266 4.436 4.170 -0.000 0.000 0.284 102 I C -1.312 174.738 176.117 -0.111 0.000 1.088 102 I CA -0.912 60.355 61.300 -0.056 0.000 1.062 102 I CB 1.359 39.226 38.000 -0.222 0.000 1.218 102 I HN -0.168 nan 8.210 nan 0.000 0.442 103 W N 4.268 125.494 121.300 -0.123 0.000 2.516 103 W HA 0.709 5.369 4.660 -0.000 0.000 0.343 103 W C 0.815 177.285 176.519 -0.082 0.000 1.094 103 W CA -0.250 57.012 57.345 -0.138 0.000 1.250 103 W CB 1.147 30.469 29.460 -0.230 0.000 1.308 103 W HN 0.429 nan 8.180 nan 0.000 0.588 104 G N 0.293 109.206 108.800 0.189 0.000 2.557 104 G HA2 0.208 4.168 3.960 -0.000 0.000 0.292 104 G HA3 0.208 4.168 3.960 -0.000 0.000 0.292 104 G C 0.654 175.710 174.900 0.259 0.000 1.237 104 G CA -0.447 44.756 45.100 0.172 0.000 0.978 104 G HN 0.645 nan 8.290 nan 0.000 0.498 105 Q N -0.726 119.195 119.800 0.201 0.000 2.181 105 Q HA 0.192 4.532 4.340 -0.000 0.000 0.205 105 Q C 1.078 177.267 176.000 0.316 0.000 0.980 105 Q CA 0.897 56.820 55.803 0.201 0.000 0.862 105 Q CB -0.372 28.443 28.738 0.128 0.000 0.905 105 Q HN 1.615 nan 8.270 nan 0.000 0.429 106 G N -0.248 108.768 108.800 0.361 0.000 2.692 106 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.686 106 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.686 106 G C -0.700 174.260 174.900 0.100 0.000 1.243 106 G CA -0.173 45.072 45.100 0.240 0.000 0.782 106 G HN 0.413 nan 8.290 nan 0.000 0.625 110 T N 4.098 118.670 114.554 0.029 0.000 2.753 110 T HA 0.493 4.843 4.350 -0.000 0.000 0.297 110 T C -0.150 174.596 174.700 0.078 0.000 0.981 110 T CA -0.332 61.799 62.100 0.052 0.000 0.956 110 T CB 1.315 70.180 68.868 -0.004 0.000 0.936 110 T HN 0.426 nan 8.240 nan 0.000 0.463 111 V N 4.913 124.885 119.914 0.096 0.000 2.304 111 V HA 0.619 4.739 4.120 -0.000 0.000 0.269 111 V C 0.299 176.458 176.094 0.108 0.000 1.036 111 V CA -0.283 62.069 62.300 0.088 0.000 0.840 111 V CB 0.127 31.998 31.823 0.080 0.000 1.036 111 V HN 1.056 nan 8.190 nan 0.000 0.466 112 S N 2.905 118.677 115.700 0.121 0.000 2.727 112 S HA 0.456 4.926 4.470 -0.000 0.000 0.278 112 S C 0.558 175.194 174.600 0.060 0.000 1.186 112 S CA 0.034 58.292 58.200 0.098 0.000 0.836 112 S CB 1.734 65.020 63.200 0.143 0.000 1.186 112 S HN 0.292 nan 8.310 nan 0.000 0.499 113 S N 0.885 116.585 115.700 0.002 0.000 2.387 113 S HA 0.423 4.893 4.470 -0.000 0.000 0.221 113 S C 1.313 175.883 174.600 -0.050 0.000 1.041 113 S CA 0.407 58.594 58.200 -0.023 0.000 0.959 113 S CB -0.978 62.197 63.200 -0.041 0.000 0.843 113 S HN 1.277 nan 8.310 nan 0.000 0.488 114 A N 2.156 124.890 122.820 -0.144 0.000 2.615 114 A HA 0.253 4.573 4.320 -0.000 0.000 0.230 114 A C 0.543 178.077 177.584 -0.084 0.000 1.062 114 A CA 0.197 52.092 52.037 -0.237 0.000 0.758 114 A CB -0.046 18.566 19.000 -0.647 0.000 0.995 114 A HN 0.322 nan 8.150 nan 0.000 0.511 115 S N -0.025 115.641 115.700 -0.057 0.000 2.646 115 S HA 0.538 5.008 4.470 -0.000 0.000 0.276 115 S C 1.009 175.686 174.600 0.127 0.000 1.222 115 S CA -0.044 58.179 58.200 0.039 0.000 1.014 115 S CB 1.075 64.285 63.200 0.016 0.000 0.991 115 S HN 1.167 nan 8.310 nan 0.000 0.533 116 T N 0.075 114.731 114.554 0.171 0.000 2.616 116 T HA 0.300 4.650 4.350 -0.000 0.000 0.327 116 T C -0.251 174.573 174.700 0.206 0.000 1.049 116 T CA -0.165 62.074 62.100 0.232 0.000 1.022 116 T CB 0.047 68.983 68.868 0.112 0.000 1.009 116 T HN 0.635 nan 8.240 nan 0.000 0.535 117 K N -0.868 119.687 120.400 0.258 0.000 2.592 117 K HA 0.458 4.778 4.320 -0.000 0.000 0.259 117 K C -0.209 176.587 176.600 0.326 0.000 0.937 117 K CA -0.447 55.978 56.287 0.231 0.000 0.874 117 K CB 1.177 33.795 32.500 0.198 0.000 1.339 117 K HN 1.056 nan 8.250 nan 0.000 0.425 118 G N 3.132 112.068 108.800 0.226 0.000 2.527 118 G HA2 0.413 4.373 3.960 -0.000 0.000 0.248 118 G HA3 0.413 4.373 3.960 -0.000 0.000 0.248 118 G C -2.506 172.517 174.900 0.205 0.000 1.231 118 G CA -0.913 44.334 45.100 0.247 0.000 0.838 118 G HN 0.365 nan 8.290 nan 0.000 0.570 119 P HA 0.290 nan 4.420 nan 0.000 0.301 119 P C -0.352 176.891 177.300 -0.094 0.000 1.338 119 P CA -0.528 62.575 63.100 0.006 0.000 0.834 119 P CB 1.638 33.222 31.700 -0.192 0.000 0.967 120 S N 1.629 117.238 115.700 -0.152 0.000 2.564 120 S HA 0.326 4.796 4.470 -0.000 0.000 0.278 120 S C 0.330 174.547 174.600 -0.639 0.000 1.333 120 S CA -0.422 57.570 58.200 -0.347 0.000 1.048 120 S CB 0.370 63.355 63.200 -0.359 0.000 0.900 120 S HN 0.281 nan 8.310 nan 0.000 0.505 121 V N 3.704 123.244 119.914 -0.623 0.000 2.483 121 V HA 0.497 4.617 4.120 -0.000 0.000 0.297 121 V C -0.900 174.961 176.094 -0.388 0.000 1.027 121 V CA -0.599 61.385 62.300 -0.526 0.000 0.855 121 V CB 0.664 32.333 31.823 -0.257 0.000 0.995 121 V HN 0.831 nan 8.190 nan 0.000 0.424 122 F N 5.350 125.302 119.950 0.003 0.000 2.532 122 F HA 0.574 5.101 4.527 -0.000 0.000 0.321 122 F C -2.183 173.635 175.800 0.029 0.000 1.089 122 F CA -2.762 55.248 58.000 0.017 0.000 0.926 122 F CB 2.527 41.539 39.000 0.021 0.000 1.168 122 F HN 0.278 nan 8.300 nan 0.000 0.459 123 P HA 0.109 nan 4.420 nan 0.000 0.275 123 P C -0.648 176.742 177.300 0.150 0.000 1.276 123 P CA 0.091 63.288 63.100 0.163 0.000 0.782 123 P CB 0.745 32.527 31.700 0.136 0.000 0.851 124 L N 3.266 124.579 121.223 0.150 0.000 2.387 124 L HA 0.385 4.725 4.340 -0.000 0.000 0.267 124 L C 0.997 177.925 176.870 0.097 0.000 1.197 124 L CA -0.379 54.531 54.840 0.117 0.000 1.070 124 L CB -0.070 42.059 42.059 0.117 0.000 1.349 124 L HN 0.356 nan 8.230 nan 0.000 0.422 125 A N 4.485 127.353 122.820 0.080 0.000 2.269 125 A HA 0.897 5.217 4.320 -0.000 0.000 0.327 125 A C -2.412 175.194 177.584 0.036 0.000 1.112 125 A CA -1.381 50.695 52.037 0.066 0.000 0.865 125 A CB 0.683 19.731 19.000 0.079 0.000 1.227 125 A HN 0.318 nan 8.150 nan 0.000 0.498 126 P HA 0.353 nan 4.420 nan 0.000 0.285 126 P C -0.310 177.000 177.300 0.015 0.000 1.259 126 P CA -0.044 63.059 63.100 0.005 0.000 0.794 126 P CB 1.548 33.240 31.700 -0.013 0.000 0.940 127 S N 1.154 116.860 115.700 0.010 0.000 3.137 127 S HA 0.371 4.841 4.470 -0.000 0.000 0.292 127 S C 1.170 175.774 174.600 0.006 0.000 1.041 127 S CA -0.363 57.844 58.200 0.011 0.000 0.956 127 S CB 0.016 63.223 63.200 0.011 0.000 1.360 127 S HN 0.281 nan 8.310 nan 0.000 0.690 128 S N 0.724 116.427 115.700 0.006 0.000 2.501 128 S HA 0.134 4.604 4.470 -0.000 0.000 0.220 128 S C 1.337 175.938 174.600 0.002 0.000 0.997 128 S CA 0.279 58.481 58.200 0.004 0.000 0.919 128 S CB -0.343 62.860 63.200 0.004 0.000 0.778 128 S HN 0.591 nan 8.310 nan 0.000 0.523 129 K N 1.308 121.710 120.400 0.003 0.000 2.365 129 K HA 0.164 4.484 4.320 -0.000 0.000 0.199 129 K C 1.117 177.717 176.600 0.001 0.000 1.045 129 K CA 0.300 56.588 56.287 0.002 0.000 0.962 129 K CB 0.113 32.615 32.500 0.004 0.000 0.759 129 K HN 0.147 nan 8.250 nan 0.000 0.469 134 S N 2.143 117.837 115.700 -0.011 0.000 2.395 134 S HA 0.706 5.176 4.470 -0.000 0.000 0.207 134 S C 0.707 175.302 174.600 -0.008 0.000 1.454 134 S CA 0.116 58.311 58.200 -0.007 0.000 1.211 134 S CB 0.829 64.026 63.200 -0.006 0.000 1.093 134 S HN 1.495 nan 8.310 nan 0.000 0.472 135 G N 2.243 111.039 108.800 -0.006 0.000 2.503 135 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.235 135 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.235 135 G C 0.419 175.315 174.900 -0.007 0.000 1.179 135 G CA -0.300 44.797 45.100 -0.006 0.000 0.944 135 G HN 1.038 nan 8.290 nan 0.000 0.580 136 G N 0.790 109.586 108.800 -0.007 0.000 3.562 136 G HA2 0.589 4.549 3.960 -0.000 0.000 0.279 136 G HA3 0.589 4.549 3.960 -0.000 0.000 0.279 136 G C 0.402 175.295 174.900 -0.012 0.000 1.314 136 G CA 1.505 46.601 45.100 -0.006 0.000 1.189 136 G HN 1.822 nan 8.290 nan 0.000 0.562 137 T N -2.577 111.966 114.554 -0.018 0.000 3.293 137 T HA 0.705 5.055 4.350 -0.000 0.000 0.320 137 T C -0.387 174.288 174.700 -0.041 0.000 0.995 137 T CA -0.369 61.712 62.100 -0.033 0.000 1.041 137 T CB 1.775 70.621 68.868 -0.037 0.000 1.058 137 T HN 0.422 nan 8.240 nan 0.000 0.453 138 A N 2.352 125.139 122.820 -0.055 0.000 2.309 138 A HA 1.073 5.393 4.320 -0.000 0.000 0.317 138 A C -0.233 177.284 177.584 -0.111 0.000 1.134 138 A CA -0.913 51.085 52.037 -0.064 0.000 0.866 138 A CB 1.234 20.205 19.000 -0.049 0.000 1.329 138 A HN 1.845 nan 8.150 nan 0.000 0.477 139 A N 0.537 123.293 122.820 -0.107 0.000 2.414 139 A HA 0.601 4.921 4.320 -0.000 0.000 0.286 139 A C -0.619 176.891 177.584 -0.124 0.000 1.073 139 A CA -0.357 51.594 52.037 -0.144 0.000 0.727 139 A CB 0.350 19.291 19.000 -0.098 0.000 1.215 139 A HN 1.730 nan 8.150 nan 0.000 0.430 140 L N 0.689 121.795 121.223 -0.196 0.000 2.279 140 L HA 1.115 5.455 4.340 -0.000 0.000 0.262 140 L C 0.059 176.876 176.870 -0.088 0.000 1.019 140 L CA -0.717 54.054 54.840 -0.114 0.000 0.823 140 L CB 2.125 44.115 42.059 -0.115 0.000 1.358 140 L HN 0.942 nan 8.230 nan 0.000 0.432 141 G N -0.772 108.100 108.800 0.121 0.000 2.606 141 G HA2 0.536 4.496 3.960 -0.000 0.000 0.300 141 G HA3 0.536 4.496 3.960 -0.000 0.000 0.300 141 G C -2.031 173.117 174.900 0.413 0.000 1.360 141 G CA -0.533 44.778 45.100 0.351 0.000 0.783 141 G HN 0.802 nan 8.290 nan 0.000 0.484 142 c N -0.516 118.301 118.600 0.361 0.000 2.507 142 c HA 0.787 5.357 4.570 -0.000 0.000 0.319 142 c C -0.329 173.811 174.090 0.084 0.000 1.208 142 c CA -0.498 55.906 56.329 0.125 0.000 1.619 142 c CB 0.797 43.247 42.510 -0.100 0.000 2.230 142 c HN 0.738 nan 8.230 nan 0.000 0.492 143 L N 3.525 124.773 121.223 0.041 0.000 2.322 143 L HA 0.735 5.075 4.340 -0.000 0.000 0.281 143 L C -0.635 176.160 176.870 -0.125 0.000 1.014 143 L CA 0.066 54.913 54.840 0.013 0.000 0.815 143 L CB 1.602 43.721 42.059 0.099 0.000 1.247 143 L HN 0.527 nan 8.230 nan 0.000 0.421 144 V N 4.656 124.495 119.914 -0.124 0.000 2.250 144 V HA 0.412 4.532 4.120 -0.000 0.000 0.268 144 V C 0.004 176.033 176.094 -0.109 0.000 1.043 144 V CA -0.758 61.408 62.300 -0.223 0.000 0.814 144 V CB 0.611 32.243 31.823 -0.319 0.000 1.072 144 V HN 0.697 nan 8.190 nan 0.000 0.451 145 K N 2.462 122.771 120.400 -0.151 0.000 2.098 145 K HA 0.385 4.705 4.320 -0.000 0.000 0.261 145 K C -0.012 176.648 176.600 0.100 0.000 0.987 145 K CA -0.112 56.184 56.287 0.014 0.000 0.916 145 K CB 0.546 33.066 32.500 0.032 0.000 1.039 145 K HN 0.611 nan 8.250 nan 0.000 0.455 146 D N 2.440 122.941 120.400 0.168 0.000 3.400 146 D HA -0.256 4.384 4.640 -0.000 0.000 0.226 146 D C -1.271 175.163 176.300 0.223 0.000 1.152 146 D CA 1.300 55.388 54.000 0.147 0.000 1.008 146 D CB -0.980 39.883 40.800 0.105 0.000 0.866 146 D HN 0.500 nan 8.370 nan 0.000 0.402 147 Y N -0.377 119.962 120.300 0.064 0.000 2.571 147 Y HA 0.768 5.318 4.550 -0.000 0.000 0.341 147 Y C -1.815 174.220 175.900 0.225 0.000 1.076 147 Y CA -1.815 56.333 58.100 0.079 0.000 1.029 147 Y CB 1.493 39.875 38.460 -0.129 0.000 1.308 147 Y HN 0.036 nan 8.280 nan 0.000 0.461 148 F N 4.771 124.723 119.950 0.003 0.000 2.635 148 F HA 0.754 5.281 4.527 -0.000 0.000 0.314 148 F C -3.056 172.884 175.800 0.233 0.000 1.119 148 F CA -1.805 56.179 58.000 -0.026 0.000 1.000 148 F CB 2.516 41.437 39.000 -0.131 0.000 1.278 148 F HN 0.468 nan 8.300 nan 0.000 0.446 149 P HA 0.262 nan 4.420 nan 0.000 0.314 149 P C -0.991 176.214 177.300 -0.158 0.000 1.306 149 P CA -0.302 62.222 63.100 -0.959 0.000 0.782 149 P CB 1.081 32.218 31.700 -0.938 0.000 1.337 150 E N 0.231 120.345 120.200 -0.144 0.000 2.408 150 E HA 0.184 4.534 4.350 -0.000 0.000 0.259 150 E C -1.821 174.782 176.600 0.006 0.000 1.110 150 E CA -0.638 55.684 56.400 -0.131 0.000 0.929 150 E CB -0.269 29.242 29.700 -0.316 0.000 0.971 150 E HN 0.418 nan 8.360 nan 0.000 0.438 151 P HA 0.337 nan 4.420 nan 0.000 0.294 151 P C -1.252 176.121 177.300 0.123 0.000 1.323 151 P CA -0.674 62.459 63.100 0.055 0.000 1.015 151 P CB 1.867 33.568 31.700 0.003 0.000 1.392 152 V N 0.408 120.340 119.914 0.030 0.000 2.769 152 V HA 0.727 4.847 4.120 -0.000 0.000 0.312 152 V C -0.591 175.451 176.094 -0.086 0.000 1.061 152 V CA -0.390 61.853 62.300 -0.094 0.000 0.931 152 V CB 1.936 33.485 31.823 -0.457 0.000 1.010 152 V HN 0.902 nan 8.190 nan 0.000 0.433 153 T N 3.362 117.870 114.554 -0.077 0.000 2.829 153 T HA 0.838 5.188 4.350 -0.000 0.000 0.280 153 T C -0.766 173.870 174.700 -0.107 0.000 0.999 153 T CA -0.533 61.527 62.100 -0.066 0.000 0.983 153 T CB 1.549 70.397 68.868 -0.034 0.000 0.968 153 T HN 0.653 nan 8.240 nan 0.000 0.446 163 S N 0.006 115.743 115.700 0.063 0.000 3.978 163 S HA -0.042 4.428 4.470 -0.000 0.000 0.402 163 S C 1.234 175.866 174.600 0.054 0.000 0.927 163 S CA 1.182 59.406 58.200 0.039 0.000 1.197 163 S CB -1.702 61.513 63.200 0.026 0.000 0.855 163 S HN 1.091 nan 8.310 nan 0.000 0.524 164 G N 0.047 108.893 108.800 0.077 0.000 2.220 164 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.269 164 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.269 164 G C 1.146 176.094 174.900 0.080 0.000 0.977 164 G CA 1.204 46.350 45.100 0.077 0.000 0.634 164 G HN 1.886 nan 8.290 nan 0.000 0.539 165 A N -0.488 122.384 122.820 0.087 0.000 1.851 165 A HA 0.323 4.643 4.320 -0.000 0.000 0.216 165 A C 1.482 179.116 177.584 0.084 0.000 1.195 165 A CA 1.792 53.874 52.037 0.075 0.000 0.622 165 A CB -0.182 18.863 19.000 0.075 0.000 0.831 165 A HN 1.403 nan 8.150 nan 0.000 0.444 166 L N 1.403 122.703 121.223 0.127 0.000 2.295 166 L HA 0.354 4.694 4.340 -0.000 0.000 0.288 166 L C 1.059 177.980 176.870 0.084 0.000 1.079 166 L CA 1.138 56.040 54.840 0.103 0.000 0.830 166 L CB 0.543 42.686 42.059 0.139 0.000 1.200 166 L HN 0.455 nan 8.230 nan 0.000 0.438 167 T N -0.536 114.040 114.554 0.037 0.000 3.085 167 T HA 0.122 4.472 4.350 -0.000 0.000 0.241 167 T C 0.875 175.564 174.700 -0.018 0.000 0.988 167 T CA 0.464 62.581 62.100 0.028 0.000 1.117 167 T CB -0.280 68.606 68.868 0.029 0.000 0.978 167 T HN 0.488 nan 8.240 nan 0.000 0.454 168 S N 1.382 117.062 115.700 -0.033 0.000 2.481 168 S HA 0.499 4.969 4.470 -0.000 0.000 0.282 168 S C 0.771 175.301 174.600 -0.117 0.000 1.243 168 S CA 0.577 58.744 58.200 -0.055 0.000 1.078 168 S CB -1.164 62.012 63.200 -0.041 0.000 0.916 168 S HN 1.386 nan 8.310 nan 0.000 0.495 172 H N 2.199 121.193 119.070 -0.127 0.000 2.556 172 H HA 0.665 5.221 4.556 -0.000 0.000 0.310 172 H C 0.006 175.168 175.328 -0.276 0.000 1.057 172 H CA -0.417 55.465 56.048 -0.276 0.000 1.264 172 H CB 1.833 31.339 29.762 -0.427 0.000 1.404 172 H HN 0.560 nan 8.280 nan 0.000 0.462 173 T N 5.242 119.726 114.554 -0.117 0.000 2.770 173 T HA 0.368 4.718 4.350 -0.000 0.000 0.283 173 T C 0.241 174.854 174.700 -0.146 0.000 0.988 173 T CA -0.520 61.565 62.100 -0.024 0.000 0.957 173 T CB 0.292 69.202 68.868 0.070 0.000 0.930 173 T HN 0.203 nan 8.240 nan 0.000 0.443 174 F N 2.968 122.957 119.950 0.066 0.000 2.380 174 F HA 0.466 4.993 4.527 -0.000 0.000 0.321 174 F C -1.754 174.061 175.800 0.025 0.000 1.103 174 F CA -2.551 55.472 58.000 0.039 0.000 1.067 174 F CB 0.105 39.132 39.000 0.044 0.000 1.265 174 F HN 0.313 nan 8.300 nan 0.000 0.517 175 P HA 0.161 nan 4.420 nan 0.000 0.271 175 P C -0.870 176.494 177.300 0.106 0.000 1.218 175 P CA -0.330 62.830 63.100 0.101 0.000 0.780 175 P CB 0.462 32.206 31.700 0.073 0.000 0.901 176 A N 2.351 125.198 122.820 0.045 0.000 2.466 176 A HA 0.427 4.747 4.320 -0.000 0.000 0.238 176 A C 0.143 177.773 177.584 0.077 0.000 1.074 176 A CA 0.026 52.097 52.037 0.057 0.000 0.774 176 A CB -0.231 18.713 19.000 -0.092 0.000 1.015 176 A HN 0.489 nan 8.150 nan 0.000 0.498 177 V N 0.500 120.515 119.914 0.168 0.000 2.789 177 V HA 0.703 4.823 4.120 -0.000 0.000 0.311 177 V C -0.440 175.828 176.094 0.290 0.000 1.073 177 V CA -1.036 61.377 62.300 0.188 0.000 0.921 177 V CB 1.313 33.209 31.823 0.121 0.000 1.009 177 V HN 0.928 nan 8.190 nan 0.000 0.426 178 L N 3.824 125.210 121.223 0.271 0.000 2.380 178 L HA 0.457 4.797 4.340 -0.000 0.000 0.273 178 L C 0.496 177.397 176.870 0.051 0.000 1.138 178 L CA 0.753 55.674 54.840 0.135 0.000 0.832 178 L CB 0.926 43.029 42.059 0.074 0.000 1.124 178 L HN 0.899 nan 8.230 nan 0.000 0.454 179 Q N 1.794 121.589 119.800 -0.009 0.000 2.169 179 Q HA 0.456 4.796 4.340 -0.000 0.000 0.234 179 Q C 0.078 176.058 176.000 -0.033 0.000 0.980 179 Q CA -0.720 55.080 55.803 -0.005 0.000 0.941 179 Q CB 1.353 30.092 28.738 0.001 0.000 1.199 179 Q HN 0.827 nan 8.270 nan 0.000 0.496 183 G N 1.605 110.306 108.800 -0.166 0.000 2.233 183 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.270 183 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.270 183 G C -0.100 174.584 174.900 -0.361 0.000 1.011 183 G CA 0.932 45.872 45.100 -0.267 0.000 0.762 183 G HN 0.786 nan 8.290 nan 0.000 0.511 184 L N -0.655 120.421 121.223 -0.245 0.000 2.341 184 L HA 0.519 4.859 4.340 -0.000 0.000 0.278 184 L C 0.651 177.403 176.870 -0.196 0.000 1.005 184 L CA -1.340 53.377 54.840 -0.205 0.000 0.818 184 L CB 1.251 43.260 42.059 -0.083 0.000 1.259 184 L HN 0.136 nan 8.230 nan 0.000 0.418 185 Y N 0.930 121.124 120.300 -0.177 0.000 2.335 185 Y HA 0.200 4.750 4.550 -0.000 0.000 0.348 185 Y C 0.887 176.765 175.900 -0.037 0.000 1.280 185 Y CA 0.285 58.242 58.100 -0.238 0.000 1.504 185 Y CB 1.091 39.184 38.460 -0.613 0.000 1.366 185 Y HN 0.492 nan 8.280 nan 0.000 0.621 186 S N 1.469 117.375 115.700 0.343 0.000 2.592 186 S HA 0.489 4.959 4.470 -0.000 0.000 0.275 186 S C -1.917 172.843 174.600 0.268 0.000 1.169 186 S CA -0.677 57.712 58.200 0.315 0.000 0.958 186 S CB 0.702 64.008 63.200 0.177 0.000 1.095 186 S HN 0.525 nan 8.310 nan 0.000 0.471 187 L N 4.336 125.684 121.223 0.208 0.000 2.323 187 L HA 0.969 5.309 4.340 -0.000 0.000 0.265 187 L C -0.487 176.431 176.870 0.081 0.000 1.012 187 L CA 0.051 54.966 54.840 0.125 0.000 0.820 187 L CB 2.225 44.303 42.059 0.032 0.000 1.334 187 L HN 0.767 nan 8.230 nan 0.000 0.427 188 S N 1.094 116.872 115.700 0.131 0.000 2.627 188 S HA 0.861 5.331 4.470 -0.000 0.000 0.283 188 S C -0.809 173.977 174.600 0.308 0.000 1.127 188 S CA -0.604 57.686 58.200 0.150 0.000 0.863 188 S CB 1.554 64.786 63.200 0.054 0.000 1.121 188 S HN 0.831 nan 8.310 nan 0.000 0.479 189 S N 0.727 116.624 115.700 0.328 0.000 2.545 189 S HA 0.509 4.979 4.470 -0.000 0.000 0.259 189 S C -0.637 174.244 174.600 0.468 0.000 1.092 189 S CA -0.457 57.993 58.200 0.417 0.000 1.054 189 S CB 0.023 63.419 63.200 0.328 0.000 1.146 189 S HN 1.497 nan 8.310 nan 0.000 0.447 190 V N 2.342 122.490 119.914 0.389 0.000 3.211 190 V HA 1.010 5.130 4.120 -0.000 0.000 0.319 190 V C 0.043 176.075 176.094 -0.104 0.000 1.096 190 V CA -0.686 61.717 62.300 0.172 0.000 1.029 190 V CB 1.567 33.498 31.823 0.181 0.000 1.137 190 V HN 0.936 nan 8.190 nan 0.000 0.453 191 V N 1.093 120.808 119.914 -0.333 0.000 2.789 191 V HA 0.569 4.689 4.120 -0.000 0.000 0.300 191 V C -0.210 175.621 176.094 -0.438 0.000 1.184 191 V CA 0.403 62.389 62.300 -0.524 0.000 0.930 191 V CB 2.165 33.413 31.823 -0.958 0.000 1.041 191 V HN 1.411 nan 8.190 nan 0.000 0.430 192 T N 4.461 118.797 114.554 -0.362 0.000 2.780 192 T HA 0.732 5.082 4.350 -0.000 0.000 0.294 192 T C -0.204 174.338 174.700 -0.264 0.000 0.949 192 T CA -0.033 61.907 62.100 -0.267 0.000 1.074 192 T CB 1.070 69.816 68.868 -0.203 0.000 0.910 192 T HN 1.691 nan 8.240 nan 0.000 0.501 193 V N -0.333 119.437 119.914 -0.241 0.000 3.078 193 V HA 0.740 4.860 4.120 -0.000 0.000 0.311 193 V C -3.184 172.855 176.094 -0.091 0.000 1.138 193 V CA -3.415 58.773 62.300 -0.187 0.000 1.007 193 V CB 1.620 33.249 31.823 -0.323 0.000 1.045 193 V HN 0.556 nan 8.190 nan 0.000 0.432 194 P HA 0.127 nan 4.420 nan 0.000 0.261 194 P C 1.068 178.379 177.300 0.020 0.000 1.183 194 P CA 0.732 63.833 63.100 0.002 0.000 0.761 194 P CB 0.854 32.567 31.700 0.023 0.000 0.785 195 S N 1.911 117.613 115.700 0.004 0.000 2.419 195 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 195 S C 1.798 176.416 174.600 0.030 0.000 1.016 195 S CA 1.406 59.614 58.200 0.012 0.000 0.974 195 S CB -1.239 61.962 63.200 0.001 0.000 0.786 195 S HN 0.494 nan 8.310 nan 0.000 0.492 196 S N 2.503 118.218 115.700 0.025 0.000 2.399 196 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 196 S C 1.740 176.360 174.600 0.034 0.000 1.022 196 S CA 1.009 59.223 58.200 0.024 0.000 0.983 196 S CB -0.971 62.238 63.200 0.015 0.000 0.803 196 S HN 0.802 nan 8.310 nan 0.000 0.480 197 S N 0.614 116.348 115.700 0.056 0.000 2.679 197 S HA 0.383 4.853 4.470 -0.000 0.000 0.233 197 S C 1.041 175.711 174.600 0.116 0.000 0.951 197 S CA -0.465 57.771 58.200 0.061 0.000 0.973 197 S CB -0.571 62.671 63.200 0.069 0.000 0.778 197 S HN 0.461 nan 8.310 nan 0.000 0.477 198 L N 0.491 121.786 121.223 0.119 0.000 2.552 198 L HA 0.188 4.528 4.340 -0.000 0.000 0.227 198 L C 2.208 179.131 176.870 0.089 0.000 1.146 198 L CA 0.856 55.788 54.840 0.153 0.000 0.858 198 L CB -0.336 41.783 42.059 0.100 0.000 0.969 198 L HN 0.624 nan 8.230 nan 0.000 0.451 199 G N -1.458 107.367 108.800 0.041 0.000 2.808 199 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.210 199 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.210 199 G C 0.828 175.717 174.900 -0.018 0.000 1.177 199 G CA 0.486 45.595 45.100 0.015 0.000 0.853 199 G HN 0.194 nan 8.290 nan 0.000 0.625 206 Y N 4.210 124.559 120.300 0.082 0.000 2.335 206 Y HA 0.790 5.340 4.550 -0.000 0.000 0.338 206 Y C 0.369 176.390 175.900 0.202 0.000 0.977 206 Y CA -1.194 56.992 58.100 0.143 0.000 1.114 206 Y CB 1.507 40.037 38.460 0.118 0.000 1.182 206 Y HN 0.566 nan 8.280 nan 0.000 0.463 207 I N 3.713 124.536 120.570 0.421 0.000 2.619 207 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 207 I C -0.863 175.364 176.117 0.183 0.000 1.100 207 I CA -0.871 60.578 61.300 0.249 0.000 1.043 207 I CB 1.705 39.778 38.000 0.122 0.000 1.239 207 I HN 0.750 nan 8.210 nan 0.000 0.420 208 c N 3.035 121.531 118.600 -0.172 0.000 2.470 208 c HA 0.710 5.280 4.570 -0.000 0.000 0.341 208 c C -0.629 173.223 174.090 -0.398 0.000 1.190 208 c CA -0.667 55.243 56.329 -0.699 0.000 1.904 208 c CB 0.870 42.576 42.510 -1.341 0.000 2.354 208 c HN 0.834 nan 8.230 nan 0.000 0.509 209 N N 1.325 119.778 118.700 -0.412 0.000 2.746 209 N HA 0.448 5.188 4.740 -0.000 0.000 0.250 209 N C -0.911 174.460 175.510 -0.233 0.000 1.146 209 N CA -0.449 52.460 53.050 -0.236 0.000 0.828 209 N CB 1.400 39.798 38.487 -0.148 0.000 1.158 209 N HN 0.629 nan 8.380 nan 0.000 0.519 210 V N 1.539 121.318 119.914 -0.224 0.000 2.637 210 V HA 0.234 4.354 4.120 -0.000 0.000 0.296 210 V C 0.134 176.151 176.094 -0.129 0.000 1.046 210 V CA -0.123 62.057 62.300 -0.200 0.000 1.066 210 V CB 0.789 32.483 31.823 -0.215 0.000 0.968 210 V HN 0.660 nan 8.190 nan 0.000 0.483 211 N N 2.239 120.876 118.700 -0.106 0.000 2.533 211 N HA 0.246 4.986 4.740 -0.000 0.000 0.289 211 N C -0.992 174.533 175.510 0.026 0.000 1.103 211 N CA -0.457 52.569 53.050 -0.040 0.000 0.877 211 N CB 0.978 39.442 38.487 -0.039 0.000 1.419 211 N HN 0.828 nan 8.380 nan 0.000 0.517 212 H N 3.694 122.717 119.070 -0.078 0.000 2.632 212 H HA 0.249 4.805 4.556 -0.000 0.000 0.258 212 H C 0.464 175.786 175.328 -0.010 0.000 1.278 212 H CA -0.383 55.638 56.048 -0.044 0.000 1.352 212 H CB 0.737 30.476 29.762 -0.039 0.000 1.418 212 H HN 0.468 nan 8.280 nan 0.000 0.513 213 K N 2.577 122.988 120.400 0.019 0.000 2.103 213 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 213 K C -0.989 175.517 176.600 -0.158 0.000 1.048 213 K CA 1.179 57.431 56.287 -0.057 0.000 0.930 213 K CB -0.684 31.808 32.500 -0.013 0.000 0.716 213 K HN 0.492 nan 8.250 nan 0.000 0.444 214 P HA -0.154 nan 4.420 nan 0.000 0.217 214 P C 0.854 177.953 177.300 -0.334 0.000 1.148 214 P CA 1.547 64.483 63.100 -0.272 0.000 0.828 214 P CB 0.072 31.636 31.700 -0.227 0.000 0.783 215 S N -3.611 111.769 115.700 -0.534 0.000 2.650 215 S HA 0.185 4.655 4.470 -0.000 0.000 0.240 215 S C 0.278 174.790 174.600 -0.147 0.000 1.007 215 S CA -0.456 57.582 58.200 -0.269 0.000 0.984 215 S CB -0.997 62.078 63.200 -0.209 0.000 0.910 215 S HN -0.003 nan 8.310 nan 0.000 0.509 216 N N 1.197 119.811 118.700 -0.144 0.000 2.725 216 N HA -0.132 4.608 4.740 -0.000 0.000 0.251 216 N C -1.080 174.405 175.510 -0.041 0.000 1.031 216 N CA 1.255 54.263 53.050 -0.071 0.000 0.720 216 N CB -1.901 36.556 38.487 -0.049 0.000 0.930 216 N HN 0.475 nan 8.380 nan 0.000 0.543 217 T N 0.501 115.038 114.554 -0.028 0.000 2.779 217 T HA 0.417 4.767 4.350 -0.000 0.000 0.280 217 T C 0.236 174.938 174.700 0.003 0.000 0.987 217 T CA -0.597 61.507 62.100 0.006 0.000 0.966 217 T CB 1.735 70.635 68.868 0.052 0.000 0.933 217 T HN 0.040 nan 8.240 nan 0.000 0.442 218 K N 2.164 122.556 120.400 -0.013 0.000 2.270 218 K HA 0.719 5.039 4.320 -0.000 0.000 0.255 218 K C -1.247 175.330 176.600 -0.037 0.000 0.936 218 K CA -0.854 55.416 56.287 -0.028 0.000 0.809 218 K CB 2.150 34.633 32.500 -0.027 0.000 1.131 218 K HN 0.306 nan 8.250 nan 0.000 0.427 219 V N 2.334 122.211 119.914 -0.062 0.000 2.482 219 V HA 0.135 4.255 4.120 -0.000 0.000 0.295 219 V C -0.800 175.244 176.094 -0.084 0.000 1.026 219 V CA -0.829 61.430 62.300 -0.068 0.000 0.856 219 V CB 1.554 33.324 31.823 -0.089 0.000 1.001 219 V HN 0.710 nan 8.190 nan 0.000 0.424 220 D N 2.795 123.160 120.400 -0.059 0.000 3.072 220 D HA 0.154 4.794 4.640 -0.000 0.000 0.250 220 D C 0.520 176.793 176.300 -0.046 0.000 1.304 220 D CA -0.297 53.668 54.000 -0.059 0.000 0.861 220 D CB 0.387 41.167 40.800 -0.033 0.000 1.062 220 D HN 0.417 nan 8.370 nan 0.000 0.481 221 K N 1.387 121.750 120.400 -0.061 0.000 2.472 221 K HA -0.043 4.277 4.320 -0.000 0.000 0.280 221 K C 0.246 176.844 176.600 -0.004 0.000 1.028 221 K CA 0.154 56.424 56.287 -0.028 0.000 1.045 221 K CB 0.498 32.974 32.500 -0.040 0.000 0.902 221 K HN -0.022 nan 8.250 nan 0.000 0.478 226 E N 4.517 124.791 120.200 0.122 0.000 2.410 226 E HA 0.659 5.009 4.350 -0.000 0.000 0.269 226 E C -2.583 174.068 176.600 0.084 0.000 0.937 226 E CA -1.798 54.666 56.400 0.106 0.000 0.793 226 E CB 2.970 32.718 29.700 0.079 0.000 1.314 226 E HN 0.526 nan 8.360 nan 0.000 0.447 227 P HA 0.173 nan 4.420 nan 0.000 0.297 227 P C -0.718 176.607 177.300 0.041 0.000 1.303 227 P CA -0.324 62.808 63.100 0.054 0.000 0.753 227 P CB 0.620 32.350 31.700 0.050 0.000 1.281 228 K N 0.000 120.419 120.400 0.032 0.000 2.780 228 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 228 K CA 0.000 56.301 56.287 0.024 0.000 0.838 228 K CB 0.000 32.514 32.500 0.023 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543