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 2hkf_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQVVESGGG LVQPKGSLKL ScVVSGSTLN NYAMNWVRQA PGKGLEWVAR DATA SEQUENCE IRSKSNNYAT YYADSVKDRF TISRDDSQSM IYLQMNNLKT EDTAMYYcVT DATA SEQUENCE YGNHPFAYWG QGTLVTVSAA KTTPPSVYPL APGCXXXTGS SVTLGcLVKG DATA SEQUENCE YFPESVTVTW NXXXXXSSVH TFPALLQSGL YTMSSSVTVP SSTWPSQTVT DATA SEQUENCE cSVAHPASST TVDKKLEP 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 0.000 176.475 176.600 -0.208 0.000 1.382 1 E CA 0.000 56.318 56.400 -0.137 0.000 0.976 1 E CB 0.000 29.654 29.700 -0.077 0.000 0.812 2 V N 3.591 123.265 119.914 -0.400 0.000 2.508 2 V HA 0.296 4.428 4.120 0.020 0.000 0.281 2 V C -0.535 175.383 176.094 -0.294 0.000 1.041 2 V CA 0.237 62.286 62.300 -0.419 0.000 1.016 2 V CB 0.943 32.399 31.823 -0.612 0.000 0.984 2 V HN 0.429 nan 8.190 nan 0.000 0.478 3 Q N 5.317 125.026 119.800 -0.152 0.000 2.312 3 Q HA 0.624 4.976 4.340 0.020 0.000 0.263 3 Q C -0.995 174.984 176.000 -0.035 0.000 0.995 3 Q CA -0.609 55.159 55.803 -0.058 0.000 0.853 3 Q CB 2.218 30.938 28.738 -0.030 0.000 1.300 3 Q HN 0.672 nan 8.270 nan 0.000 0.448 4 V N 1.639 121.562 119.914 0.015 0.000 2.604 4 V HA 0.588 4.720 4.120 0.020 0.000 0.305 4 V C -0.408 175.712 176.094 0.043 0.000 1.043 4 V CA -0.792 61.518 62.300 0.016 0.000 0.888 4 V CB 2.189 34.026 31.823 0.024 0.000 0.995 4 V HN 0.536 nan 8.190 nan 0.000 0.429 5 V N 3.751 123.682 119.914 0.027 0.000 2.524 5 V HA 0.450 4.582 4.120 0.020 0.000 0.297 5 V C -0.536 175.591 176.094 0.056 0.000 1.035 5 V CA -0.694 61.637 62.300 0.052 0.000 0.867 5 V CB 1.844 33.695 31.823 0.046 0.000 1.004 5 V HN 0.975 nan 8.190 nan 0.000 0.426 6 E N 2.503 122.759 120.200 0.093 0.000 2.280 6 E HA 0.844 5.206 4.350 0.020 0.000 0.264 6 E C -0.033 176.655 176.600 0.147 0.000 1.064 6 E CA -0.381 56.115 56.400 0.161 0.000 0.900 6 E CB 1.603 31.456 29.700 0.256 0.000 1.123 6 E HN 0.856 nan 8.360 nan 0.000 0.418 7 S N -1.163 114.639 115.700 0.170 0.000 2.611 7 S HA 0.674 5.156 4.470 0.020 0.000 0.268 7 S C 0.491 175.142 174.600 0.085 0.000 1.156 7 S CA -0.495 57.769 58.200 0.107 0.000 0.817 7 S CB 1.312 64.562 63.200 0.084 0.000 1.122 7 S HN 1.072 nan 8.310 nan 0.000 0.466 8 G N -0.365 108.460 108.800 0.042 0.000 2.195 8 G HA2 0.065 4.037 3.960 0.020 0.000 0.224 8 G HA3 0.065 4.037 3.960 0.020 0.000 0.224 8 G C 0.750 175.629 174.900 -0.036 0.000 0.990 8 G CA 0.157 45.258 45.100 0.001 0.000 0.639 8 G HN 1.682 nan 8.290 nan 0.000 0.514 9 G N -0.123 108.665 108.800 -0.021 0.000 2.690 9 G HA2 0.667 4.638 3.960 0.020 0.000 0.239 9 G HA3 0.667 4.638 3.960 0.020 0.000 0.239 9 G C 0.713 175.603 174.900 -0.015 0.000 1.233 9 G CA 1.256 46.338 45.100 -0.031 0.000 0.847 9 G HN 1.757 nan 8.290 nan 0.000 0.588 10 G N -0.919 107.875 108.800 -0.010 0.000 2.367 10 G HA2 0.437 4.409 3.960 0.020 0.000 0.272 10 G HA3 0.437 4.409 3.960 0.020 0.000 0.272 10 G C -1.727 173.192 174.900 0.031 0.000 1.271 10 G CA -0.584 44.522 45.100 0.010 0.000 0.893 10 G HN 1.123 nan 8.290 nan 0.000 0.485 11 L N 0.938 122.190 121.223 0.049 0.000 2.265 11 L HA 0.808 5.160 4.340 0.020 0.000 0.288 11 L C -0.078 176.827 176.870 0.058 0.000 1.058 11 L CA -0.768 54.126 54.840 0.090 0.000 0.809 11 L CB 1.077 43.219 42.059 0.139 0.000 1.179 11 L HN 0.902 nan 8.230 nan 0.000 0.429 12 V N 5.666 125.611 119.914 0.053 0.000 2.789 12 V HA 0.478 4.610 4.120 0.020 0.000 0.311 12 V C -0.324 175.786 176.094 0.027 0.000 1.073 12 V CA -0.574 61.739 62.300 0.021 0.000 0.921 12 V CB 2.146 33.961 31.823 -0.013 0.000 1.009 12 V HN 0.890 nan 8.190 nan 0.000 0.426 13 Q N 5.777 125.583 119.800 0.010 0.000 2.373 13 Q HA 0.323 4.675 4.340 0.020 0.000 0.255 13 Q C -2.346 173.653 176.000 -0.001 0.000 0.980 13 Q CA -1.357 54.446 55.803 -0.000 0.000 0.882 13 Q CB 0.840 29.573 28.738 -0.009 0.000 1.249 13 Q HN 0.562 nan 8.270 nan 0.000 0.438 14 P HA -0.116 nan 4.420 nan 0.000 0.265 14 P C -0.690 176.608 177.300 -0.003 0.000 1.187 14 P CA 0.607 63.707 63.100 0.000 0.000 0.766 14 P CB 0.428 32.124 31.700 -0.008 0.000 0.820 15 K N -0.908 119.493 120.400 0.002 0.000 3.553 15 K HA -0.140 4.192 4.320 0.020 0.000 0.303 15 K C 0.992 177.588 176.600 -0.008 0.000 1.327 15 K CA 1.142 57.428 56.287 -0.002 0.000 0.983 15 K CB -2.026 30.470 32.500 -0.008 0.000 1.275 15 K HN 0.714 nan 8.250 nan 0.000 0.453 16 G N 0.672 109.466 108.800 -0.011 0.000 2.588 16 G HA2 0.501 4.473 3.960 0.020 0.000 0.281 16 G HA3 0.501 4.473 3.960 0.020 0.000 0.281 16 G C -0.154 174.724 174.900 -0.036 0.000 1.236 16 G CA 0.159 45.245 45.100 -0.023 0.000 0.969 16 G HN 0.248 nan 8.290 nan 0.000 0.504 17 S N -1.374 114.293 115.700 -0.055 0.000 2.600 17 S HA 0.805 5.287 4.470 0.020 0.000 0.300 17 S C -0.897 173.634 174.600 -0.115 0.000 1.087 17 S CA -0.846 57.301 58.200 -0.088 0.000 0.965 17 S CB 2.024 65.174 63.200 -0.083 0.000 1.089 17 S HN 0.663 nan 8.310 nan 0.000 0.496 18 L N 1.017 122.135 121.223 -0.175 0.000 2.588 18 L HA 0.493 4.845 4.340 0.020 0.000 0.263 18 L C -1.348 175.363 176.870 -0.265 0.000 0.935 18 L CA -0.411 54.308 54.840 -0.203 0.000 0.891 18 L CB 2.265 44.184 42.059 -0.233 0.000 1.318 18 L HN 0.966 nan 8.230 nan 0.000 0.409 19 K N 5.252 125.532 120.400 -0.200 0.000 2.240 19 K HA 0.650 4.982 4.320 0.020 0.000 0.271 19 K C -1.352 175.148 176.600 -0.167 0.000 1.018 19 K CA -0.521 55.650 56.287 -0.192 0.000 0.874 19 K CB 1.067 33.496 32.500 -0.118 0.000 1.098 19 K HN 0.528 nan 8.250 nan 0.000 0.458 20 L N 2.696 123.766 121.223 -0.256 0.000 2.325 20 L HA 0.428 4.779 4.340 0.020 0.000 0.279 20 L C -0.200 176.708 176.870 0.062 0.000 1.054 20 L CA -0.809 53.917 54.840 -0.189 0.000 0.804 20 L CB 1.896 43.651 42.059 -0.506 0.000 1.200 20 L HN 0.654 nan 8.230 nan 0.000 0.436 21 S N 0.537 116.361 115.700 0.208 0.000 2.607 21 S HA 0.642 5.124 4.470 0.020 0.000 0.303 21 S C -1.062 173.700 174.600 0.269 0.000 1.086 21 S CA -0.633 57.706 58.200 0.232 0.000 0.995 21 S CB 2.269 65.586 63.200 0.195 0.000 1.084 21 S HN 0.738 nan 8.310 nan 0.000 0.507 22 c N 1.892 120.542 118.600 0.083 0.000 2.782 22 c HA 0.806 5.388 4.570 0.020 0.000 0.328 22 c C -0.931 173.115 174.090 -0.074 0.000 1.145 22 c CA -0.360 55.974 56.329 0.007 0.000 1.358 22 c CB 0.469 42.899 42.510 -0.133 0.000 1.841 22 c HN 0.788 nan 8.230 nan 0.000 0.477 23 V N 6.997 126.889 119.914 -0.036 0.000 2.540 23 V HA 0.779 4.911 4.120 0.020 0.000 0.302 23 V C -0.783 175.302 176.094 -0.015 0.000 1.035 23 V CA -0.191 62.093 62.300 -0.026 0.000 0.873 23 V CB 2.021 33.841 31.823 -0.004 0.000 0.992 23 V HN 0.842 nan 8.190 nan 0.000 0.428 24 V N 6.404 126.321 119.914 0.003 0.000 2.370 24 V HA 0.587 4.719 4.120 0.020 0.000 0.283 24 V C 0.363 176.458 176.094 0.002 0.000 1.023 24 V CA -0.075 62.226 62.300 0.003 0.000 0.857 24 V CB 1.461 33.313 31.823 0.047 0.000 0.985 24 V HN 0.960 nan 8.190 nan 0.000 0.443 25 S N 2.358 118.042 115.700 -0.028 0.000 2.664 25 S HA 0.730 5.212 4.470 0.020 0.000 0.304 25 S C 0.919 175.480 174.600 -0.065 0.000 1.099 25 S CA 0.194 58.377 58.200 -0.029 0.000 1.003 25 S CB 1.616 64.803 63.200 -0.021 0.000 1.092 25 S HN 1.550 nan 8.310 nan 0.000 0.525 26 G N 1.608 110.376 108.800 -0.054 0.000 2.283 26 G HA2 -0.236 3.736 3.960 0.020 0.000 0.280 26 G HA3 -0.236 3.736 3.960 0.020 0.000 0.280 26 G C 0.044 174.881 174.900 -0.105 0.000 1.029 26 G CA 0.506 45.560 45.100 -0.076 0.000 0.840 26 G HN 1.011 nan 8.290 nan 0.000 0.505 27 S N -1.393 114.265 115.700 -0.070 0.000 2.621 27 S HA 0.808 5.290 4.470 0.020 0.000 0.302 27 S C -0.239 174.368 174.600 0.012 0.000 1.093 27 S CA -0.293 57.866 58.200 -0.068 0.000 1.017 27 S CB 2.427 65.590 63.200 -0.062 0.000 1.077 27 S HN 0.449 nan 8.310 nan 0.000 0.517 28 T N 4.108 118.682 114.554 0.034 0.000 2.770 28 T HA 0.518 4.880 4.350 0.020 0.000 0.297 28 T C 0.083 174.857 174.700 0.124 0.000 0.997 28 T CA -0.389 61.746 62.100 0.058 0.000 0.949 28 T CB -0.111 68.776 68.868 0.031 0.000 0.941 28 T HN 0.579 nan 8.240 nan 0.000 0.457 29 L N 2.869 124.154 121.223 0.102 0.000 7.540 29 L HA -0.242 4.110 4.340 0.020 0.000 0.063 29 L C 0.715 177.661 176.870 0.126 0.000 1.331 29 L CA 0.886 55.780 54.840 0.089 0.000 1.527 29 L CB -0.681 41.410 42.059 0.054 0.000 2.835 29 L HN 0.746 nan 8.230 nan 0.000 1.154 30 N N 0.786 119.474 118.700 -0.022 0.000 2.377 30 N HA 0.071 4.823 4.740 0.020 0.000 0.259 30 N C 0.115 175.344 175.510 -0.468 0.000 1.332 30 N CA 0.128 52.989 53.050 -0.315 0.000 0.877 30 N CB 0.002 38.377 38.487 -0.187 0.000 1.299 30 N HN 0.670 nan 8.380 nan 0.000 0.501 31 N N 1.175 119.761 118.700 -0.190 0.000 2.843 31 N HA -0.027 4.725 4.740 0.020 0.000 0.284 31 N C -0.666 174.850 175.510 0.009 0.000 1.274 31 N CA -0.222 52.770 53.050 -0.096 0.000 1.045 31 N CB -0.842 37.643 38.487 -0.002 0.000 1.370 31 N HN 0.275 nan 8.380 nan 0.000 0.525 32 Y N -3.655 116.643 120.300 -0.003 0.000 2.597 32 Y HA 0.809 5.370 4.550 0.019 0.000 0.340 32 Y C -0.645 175.267 175.900 0.020 0.000 1.097 32 Y CA -2.036 56.069 58.100 0.009 0.000 1.037 32 Y CB 0.496 38.973 38.460 0.027 0.000 1.305 32 Y HN 0.110 nan 8.280 nan 0.000 0.463 33 A N 3.296 126.236 122.820 0.201 0.000 2.286 33 A HA 0.802 5.134 4.320 0.020 0.000 0.286 33 A C -0.577 177.161 177.584 0.255 0.000 1.097 33 A CA -0.643 51.476 52.037 0.137 0.000 0.821 33 A CB 0.585 19.603 19.000 0.030 0.000 1.076 33 A HN 0.670 nan 8.150 nan 0.000 0.490 34 M N 1.755 121.471 119.600 0.194 0.000 2.530 34 M HA 0.424 4.916 4.480 0.020 0.000 0.307 34 M C -0.669 175.730 176.300 0.166 0.000 1.161 34 M CA -0.490 54.908 55.300 0.162 0.000 0.903 34 M CB 1.708 34.371 32.600 0.104 0.000 1.711 34 M HN 0.784 nan 8.290 nan 0.000 0.451 35 N N 0.650 119.416 118.700 0.111 0.000 2.321 35 N HA 0.529 5.281 4.740 0.020 0.000 0.290 35 N C -1.813 173.671 175.510 -0.044 0.000 1.212 35 N CA -0.397 52.791 53.050 0.230 0.000 0.767 35 N CB 2.353 41.173 38.487 0.555 0.000 1.494 35 N HN 0.525 nan 8.380 nan 0.000 0.479 36 W N 0.705 122.085 121.300 0.133 0.000 2.587 36 W HA 0.568 5.238 4.660 0.015 0.000 0.324 36 W C -0.519 176.026 176.519 0.043 0.000 1.040 36 W CA -0.548 56.860 57.345 0.106 0.000 1.222 36 W CB 1.405 30.953 29.460 0.146 0.000 1.381 36 W HN -0.029 nan 8.180 nan 0.000 0.483 37 V N 4.330 124.426 119.914 0.302 0.000 2.656 37 V HA 0.610 4.742 4.120 0.020 0.000 0.307 37 V C -0.125 176.146 176.094 0.295 0.000 1.051 37 V CA -1.286 61.147 62.300 0.221 0.000 0.893 37 V CB 1.740 33.629 31.823 0.110 0.000 0.999 37 V HN 0.600 nan 8.190 nan 0.000 0.426 38 R N 3.216 123.780 120.500 0.107 0.000 2.892 38 R HA 0.843 5.195 4.340 0.020 0.000 0.265 38 R C -1.056 175.254 176.300 0.018 0.000 1.025 38 R CA -0.933 55.099 56.100 -0.113 0.000 0.982 38 R CB 2.294 32.180 30.300 -0.690 0.000 1.185 38 R HN 0.644 nan 8.270 nan 0.000 0.484 39 Q N 1.509 121.304 119.800 -0.009 0.000 2.374 39 Q HA 0.425 4.777 4.340 0.020 0.000 0.250 39 Q C -1.514 174.500 176.000 0.023 0.000 0.918 39 Q CA -0.497 55.345 55.803 0.065 0.000 0.778 39 Q CB 2.144 30.994 28.738 0.186 0.000 1.328 39 Q HN 0.862 nan 8.270 nan 0.000 0.445 40 A N 4.648 127.480 122.820 0.020 0.000 2.445 40 A HA 0.498 4.830 4.320 0.020 0.000 0.242 40 A C -2.274 175.344 177.584 0.057 0.000 1.075 40 A CA -1.039 51.022 52.037 0.039 0.000 0.777 40 A CB -0.178 18.847 19.000 0.042 0.000 1.013 40 A HN 0.581 nan 8.150 nan 0.000 0.493 41 P HA 0.180 nan 4.420 nan 0.000 0.260 41 P C 0.947 178.287 177.300 0.068 0.000 1.185 41 P CA 2.017 65.163 63.100 0.076 0.000 0.763 41 P CB 0.294 32.055 31.700 0.101 0.000 0.776 42 G N 1.676 110.512 108.800 0.059 0.000 2.155 42 G HA2 -0.233 3.739 3.960 0.020 0.000 0.257 42 G HA3 -0.233 3.739 3.960 0.020 0.000 0.257 42 G C 0.257 175.183 174.900 0.043 0.000 0.983 42 G CA 0.097 45.228 45.100 0.051 0.000 0.676 42 G HN 0.496 nan 8.290 nan 0.000 0.528 43 K N -0.303 120.124 120.400 0.044 0.000 2.312 43 K HA 0.730 5.062 4.320 0.020 0.000 0.236 43 K C 1.007 177.629 176.600 0.037 0.000 1.079 43 K CA -0.126 56.184 56.287 0.039 0.000 0.900 43 K CB 0.802 33.326 32.500 0.040 0.000 1.297 43 K HN 0.288 nan 8.250 nan 0.000 0.498 44 G N 0.075 108.896 108.800 0.035 0.000 2.510 44 G HA2 0.442 4.414 3.960 0.020 0.000 0.280 44 G HA3 0.442 4.414 3.960 0.020 0.000 0.280 44 G C -0.433 174.497 174.900 0.049 0.000 1.386 44 G CA -0.735 44.385 45.100 0.034 0.000 1.047 44 G HN 0.277 nan 8.290 nan 0.000 0.527 45 L N 0.140 121.395 121.223 0.052 0.000 2.305 45 L HA 0.385 4.737 4.340 0.020 0.000 0.281 45 L C 0.146 177.073 176.870 0.094 0.000 1.085 45 L CA -0.139 54.751 54.840 0.083 0.000 0.813 45 L CB 1.361 43.465 42.059 0.076 0.000 1.157 45 L HN 0.554 nan 8.230 nan 0.000 0.436 46 E N 3.425 123.689 120.200 0.106 0.000 2.235 46 E HA 0.109 4.471 4.350 0.020 0.000 0.252 46 E C -1.208 175.483 176.600 0.151 0.000 0.886 46 E CA -0.812 55.658 56.400 0.116 0.000 0.767 46 E CB 1.073 30.811 29.700 0.064 0.000 1.205 46 E HN 0.474 nan 8.360 nan 0.000 0.421 47 W N 5.484 126.800 121.300 0.026 0.000 2.223 47 W HA 0.112 4.779 4.660 0.012 0.000 0.334 47 W C -0.355 176.237 176.519 0.122 0.000 1.334 47 W CA 0.198 57.569 57.345 0.043 0.000 1.246 47 W CB 0.933 30.412 29.460 0.031 0.000 1.184 47 W HN 0.377 nan 8.180 nan 0.000 0.563 48 V N 4.472 123.929 119.914 -0.761 0.000 2.996 48 V HA 0.494 4.626 4.120 0.020 0.000 0.235 48 V C 0.538 176.071 176.094 -0.935 0.000 1.205 48 V CA 0.797 62.744 62.300 -0.589 0.000 1.225 48 V CB -0.050 31.773 31.823 0.000 0.000 0.995 48 V HN 0.751 nan 8.190 nan 0.000 0.484 49 A N 0.008 122.299 122.820 -0.882 0.000 2.612 49 A HA 0.830 5.162 4.320 0.020 0.000 0.293 49 A C -0.996 176.663 177.584 0.124 0.000 1.075 49 A CA -0.554 51.230 52.037 -0.421 0.000 0.680 49 A CB 1.792 20.773 19.000 -0.030 0.000 1.279 49 A HN 0.141 nan 8.150 nan 0.000 0.411 50 R N 1.079 121.754 120.500 0.291 0.000 2.564 50 R HA 0.709 5.061 4.340 0.020 0.000 0.284 50 R C -2.177 174.285 176.300 0.271 0.000 1.031 50 R CA -0.482 55.891 56.100 0.455 0.000 0.904 50 R CB 1.488 32.176 30.300 0.647 0.000 1.199 50 R HN 0.876 nan 8.270 nan 0.000 0.443 51 I N 4.312 125.023 120.570 0.235 0.000 2.466 51 I HA 0.447 4.629 4.170 0.020 0.000 0.289 51 I C -0.423 175.794 176.117 0.166 0.000 1.026 51 I CA -0.845 60.568 61.300 0.188 0.000 1.078 51 I CB 1.432 39.538 38.000 0.177 0.000 1.249 51 I HN 0.666 nan 8.210 nan 0.000 0.429 52 R N 3.841 124.434 120.500 0.155 0.000 2.541 52 R HA 0.399 4.751 4.340 0.020 0.000 0.263 52 R C 0.323 176.632 176.300 0.015 0.000 1.112 52 R CA -0.482 55.663 56.100 0.076 0.000 1.170 52 R CB 0.824 31.171 30.300 0.079 0.000 1.167 52 R HN 0.751 nan 8.270 nan 0.000 0.582 53 S N 0.040 115.688 115.700 -0.086 0.000 2.589 53 S HA -0.005 4.477 4.470 0.020 0.000 0.265 53 S C 1.157 175.494 174.600 -0.438 0.000 1.342 53 S CA -0.482 57.595 58.200 -0.205 0.000 1.005 53 S CB 1.079 64.167 63.200 -0.186 0.000 0.909 53 S HN 0.721 nan 8.310 nan 0.000 0.555 54 K N 0.741 120.726 120.400 -0.692 0.000 2.089 54 K HA -0.159 4.173 4.320 0.020 0.000 0.210 54 K C 2.060 178.338 176.600 -0.536 0.000 1.048 54 K CA 1.891 57.531 56.287 -1.078 0.000 0.926 54 K CB -0.726 31.422 32.500 -0.588 0.000 0.714 54 K HN 0.650 nan 8.250 nan 0.000 0.448 55 S N 0.973 116.490 115.700 -0.305 0.000 2.419 55 S HA -0.025 4.457 4.470 0.020 0.000 0.233 55 S C 1.017 175.529 174.600 -0.147 0.000 1.016 55 S CA 0.801 58.895 58.200 -0.177 0.000 0.974 55 S CB -0.076 63.051 63.200 -0.121 0.000 0.786 55 S HN 0.365 nan 8.310 nan 0.000 0.492 56 N N 1.625 120.226 118.700 -0.165 0.000 2.320 56 N HA 0.133 4.885 4.740 0.020 0.000 0.237 56 N C -0.099 175.360 175.510 -0.085 0.000 1.129 56 N CA 0.011 53.004 53.050 -0.094 0.000 0.854 56 N CB 0.266 38.718 38.487 -0.058 0.000 1.083 56 N HN 0.257 nan 8.380 nan 0.000 0.504 57 N N 0.726 119.330 118.700 -0.161 0.000 2.747 57 N HA -0.268 4.484 4.740 0.020 0.000 0.249 57 N C -1.043 174.500 175.510 0.055 0.000 1.107 57 N CA 0.414 53.418 53.050 -0.076 0.000 0.707 57 N CB -2.206 36.282 38.487 0.002 0.000 1.054 57 N HN 0.372 nan 8.380 nan 0.000 0.555 58 Y N -3.411 116.892 120.300 0.004 0.000 3.225 58 Y HA -0.325 4.237 4.550 0.019 0.000 0.211 58 Y C 1.109 177.012 175.900 0.006 0.000 1.223 58 Y CA 0.521 58.626 58.100 0.009 0.000 1.284 58 Y CB -2.054 36.412 38.460 0.010 0.000 1.367 58 Y HN 0.500 nan 8.280 nan 0.000 0.566 59 A N 0.891 123.777 122.820 0.111 0.000 2.477 59 A HA 0.494 4.825 4.320 0.020 0.000 0.246 59 A C 0.786 178.332 177.584 -0.064 0.000 1.078 59 A CA 0.544 52.584 52.037 0.004 0.000 0.770 59 A CB 0.202 19.229 19.000 0.046 0.000 1.011 59 A HN 0.527 nan 8.150 nan 0.000 0.494 60 T N -0.345 114.027 114.554 -0.304 0.000 2.885 60 T HA 0.745 5.107 4.350 0.020 0.000 0.285 60 T C -0.883 173.411 174.700 -0.676 0.000 1.019 60 T CA -0.501 61.422 62.100 -0.295 0.000 1.010 60 T CB 1.005 69.804 68.868 -0.116 0.000 1.022 60 T HN 0.486 nan 8.240 nan 0.000 0.466 61 Y N -0.264 119.923 120.300 -0.188 0.000 2.544 61 Y HA 0.626 5.188 4.550 0.020 0.000 0.342 61 Y C -1.243 174.508 175.900 -0.248 0.000 1.062 61 Y CA -1.234 56.880 58.100 0.023 0.000 1.023 61 Y CB 2.121 40.747 38.460 0.276 0.000 1.308 61 Y HN 0.735 nan 8.280 nan 0.000 0.457 62 Y N 0.189 120.729 120.300 0.399 0.000 2.524 62 Y HA 0.700 5.261 4.550 0.018 0.000 0.347 62 Y C -0.025 175.906 175.900 0.052 0.000 1.005 62 Y CA -1.618 56.495 58.100 0.022 0.000 1.025 62 Y CB 1.782 40.251 38.460 0.016 0.000 1.275 62 Y HN 0.737 nan 8.280 nan 0.000 0.460 63 A N 1.047 123.787 122.820 -0.133 0.000 2.511 63 A HA 0.037 4.369 4.320 0.020 0.000 0.242 63 A C 1.066 178.703 177.584 0.088 0.000 1.069 63 A CA 0.340 52.431 52.037 0.089 0.000 0.763 63 A CB -0.006 18.960 19.000 -0.058 0.000 1.001 63 A HN 1.001 nan 8.150 nan 0.000 0.498 64 D N 1.528 122.002 120.400 0.124 0.000 2.190 64 D HA -0.196 4.456 4.640 0.020 0.000 0.200 64 D C 2.114 178.405 176.300 -0.015 0.000 0.992 64 D CA 2.269 56.308 54.000 0.064 0.000 0.854 64 D CB 0.094 40.938 40.800 0.073 0.000 0.936 64 D HN 0.638 nan 8.370 nan 0.000 0.462 65 S N -0.877 114.800 115.700 -0.037 0.000 2.447 65 S HA -0.136 4.346 4.470 0.020 0.000 0.233 65 S C 1.913 176.382 174.600 -0.218 0.000 1.006 65 S CA 1.233 59.376 58.200 -0.094 0.000 0.957 65 S CB -0.164 62.993 63.200 -0.071 0.000 0.773 65 S HN 0.301 nan 8.310 nan 0.000 0.507 66 V N -2.920 116.809 119.914 -0.308 0.000 3.604 66 V HA 0.444 4.575 4.120 0.020 0.000 0.277 66 V C 0.485 176.346 176.094 -0.388 0.000 1.399 66 V CA -0.553 61.382 62.300 -0.608 0.000 1.034 66 V CB -0.742 30.333 31.823 -1.247 0.000 0.824 66 V HN 0.222 nan 8.190 nan 0.000 0.439 67 K N 1.934 122.213 120.400 -0.203 0.000 2.530 67 K HA -0.032 4.300 4.320 0.020 0.000 0.280 67 K C 0.352 176.828 176.600 -0.208 0.000 1.004 67 K CA 1.327 57.499 56.287 -0.193 0.000 1.071 67 K CB -0.073 32.402 32.500 -0.041 0.000 0.876 67 K HN 0.568 nan 8.250 nan 0.000 0.487 68 D N 2.181 122.411 120.400 -0.282 0.000 2.983 68 D HA -0.221 4.431 4.640 0.020 0.000 0.225 68 D C 0.401 176.637 176.300 -0.107 0.000 1.174 68 D CA 1.084 54.978 54.000 -0.178 0.000 0.831 68 D CB -0.523 40.210 40.800 -0.112 0.000 1.104 68 D HN 0.669 nan 8.370 nan 0.000 0.421 69 R N -1.381 119.067 120.500 -0.087 0.000 2.383 69 R HA 0.159 4.511 4.340 0.020 0.000 0.205 69 R C 0.352 176.802 176.300 0.251 0.000 0.875 69 R CA 0.079 56.210 56.100 0.052 0.000 1.039 69 R CB 0.698 31.029 30.300 0.052 0.000 1.267 69 R HN -0.075 nan 8.270 nan 0.000 0.635 70 F N 0.601 120.428 119.950 -0.204 0.000 2.458 70 F HA 0.467 5.006 4.527 0.019 0.000 0.330 70 F C 0.252 175.891 175.800 -0.268 0.000 1.082 70 F CA -0.882 57.011 58.000 -0.179 0.000 0.995 70 F CB 2.047 40.998 39.000 -0.082 0.000 1.170 70 F HN -0.320 nan 8.300 nan 0.000 0.478 71 T N 3.919 118.509 114.554 0.061 0.000 2.916 71 T HA 0.540 4.902 4.350 0.020 0.000 0.298 71 T C -0.994 173.850 174.700 0.241 0.000 1.031 71 T CA -0.451 61.726 62.100 0.128 0.000 0.993 71 T CB 1.819 70.702 68.868 0.026 0.000 1.045 71 T HN 0.493 nan 8.240 nan 0.000 0.454 72 I N 1.995 122.813 120.570 0.413 0.000 2.562 72 I HA 0.781 4.963 4.170 0.020 0.000 0.301 72 I C -0.279 175.977 176.117 0.232 0.000 1.003 72 I CA -0.028 61.441 61.300 0.282 0.000 1.127 72 I CB 1.656 39.818 38.000 0.270 0.000 1.304 72 I HN 0.652 nan 8.210 nan 0.000 0.446 73 S N 6.076 121.922 115.700 0.244 0.000 2.790 73 S HA 0.679 5.161 4.470 0.020 0.000 0.292 73 S C -1.391 173.354 174.600 0.242 0.000 1.197 73 S CA -0.711 57.609 58.200 0.199 0.000 0.851 73 S CB 1.759 65.049 63.200 0.151 0.000 1.217 73 S HN 0.716 nan 8.310 nan 0.000 0.526 74 R N 1.087 121.696 120.500 0.182 0.000 2.604 74 R HA 0.306 4.658 4.340 0.020 0.000 0.261 74 R C -2.600 173.768 176.300 0.113 0.000 1.080 74 R CA -0.354 55.831 56.100 0.142 0.000 0.917 74 R CB 1.684 32.047 30.300 0.104 0.000 1.252 74 R HN 0.677 nan 8.270 nan 0.000 0.456 75 D N 2.398 122.884 120.400 0.143 0.000 2.446 75 D HA 0.185 4.837 4.640 0.020 0.000 0.251 75 D C -0.111 176.232 176.300 0.071 0.000 1.137 75 D CA -0.311 53.760 54.000 0.119 0.000 0.890 75 D CB 1.315 42.241 40.800 0.210 0.000 1.071 75 D HN 0.405 nan 8.370 nan 0.000 0.528 76 D N 0.768 121.203 120.400 0.058 0.000 2.219 76 D HA -0.145 4.507 4.640 0.020 0.000 0.205 76 D C 1.895 178.223 176.300 0.046 0.000 0.970 76 D CA 0.737 54.767 54.000 0.050 0.000 0.851 76 D CB 0.126 40.969 40.800 0.073 0.000 0.943 76 D HN 0.464 nan 8.370 nan 0.000 0.488 77 S N -0.602 115.128 115.700 0.049 0.000 2.547 77 S HA -0.097 4.385 4.470 0.020 0.000 0.235 77 S C 1.399 176.025 174.600 0.044 0.000 0.980 77 S CA 0.718 58.944 58.200 0.043 0.000 0.941 77 S CB 0.018 63.242 63.200 0.040 0.000 0.763 77 S HN 0.238 nan 8.310 nan 0.000 0.532 78 Q N -0.186 119.644 119.800 0.050 0.000 2.073 78 Q HA 0.286 4.638 4.340 0.020 0.000 0.215 78 Q C -0.509 175.513 176.000 0.037 0.000 0.776 78 Q CA -0.076 55.756 55.803 0.047 0.000 1.008 78 Q CB 0.963 29.739 28.738 0.064 0.000 1.196 78 Q HN 0.490 nan 8.270 nan 0.000 0.458 79 S N 1.529 117.252 115.700 0.038 0.000 3.477 79 S HA -0.175 4.307 4.470 0.020 0.000 0.371 79 S C 0.028 174.630 174.600 0.004 0.000 0.965 79 S CA 0.844 59.068 58.200 0.040 0.000 1.239 79 S CB -0.726 62.518 63.200 0.073 0.000 0.918 79 S HN 0.391 nan 8.310 nan 0.000 0.498 80 M N 0.754 120.331 119.600 -0.039 0.000 2.404 80 M HA 0.549 5.041 4.480 0.020 0.000 0.338 80 M C -0.134 175.997 176.300 -0.282 0.000 1.150 80 M CA -0.335 54.851 55.300 -0.190 0.000 1.016 80 M CB 1.321 33.774 32.600 -0.246 0.000 1.672 80 M HN 0.098 nan 8.290 nan 0.000 0.448 81 I N 2.389 122.751 120.570 -0.347 0.000 2.530 81 I HA 0.447 4.629 4.170 0.020 0.000 0.297 81 I C -1.148 174.825 176.117 -0.239 0.000 1.011 81 I CA -0.333 60.864 61.300 -0.172 0.000 1.107 81 I CB 1.715 39.722 38.000 0.012 0.000 1.285 81 I HN 0.425 nan 8.210 nan 0.000 0.436 82 Y N 5.353 125.838 120.300 0.309 0.000 2.499 82 Y HA 0.729 5.291 4.550 0.020 0.000 0.347 82 Y C -0.782 175.183 175.900 0.107 0.000 0.987 82 Y CA -1.015 57.209 58.100 0.207 0.000 1.044 82 Y CB 1.873 40.375 38.460 0.071 0.000 1.245 82 Y HN 0.323 nan 8.280 nan 0.000 0.461 83 L N 3.073 124.244 121.223 -0.087 0.000 2.372 83 L HA 0.501 4.853 4.340 0.020 0.000 0.273 83 L C -1.053 175.564 176.870 -0.420 0.000 0.989 83 L CA -0.670 53.890 54.840 -0.468 0.000 0.841 83 L CB 1.466 42.716 42.059 -1.349 0.000 1.225 83 L HN 0.658 nan 8.230 nan 0.000 0.414 84 Q N 4.971 124.601 119.800 -0.283 0.000 2.303 84 Q HA 0.603 4.955 4.340 0.020 0.000 0.257 84 Q C -1.381 174.361 176.000 -0.429 0.000 0.941 84 Q CA 0.208 55.836 55.803 -0.291 0.000 0.931 84 Q CB 1.105 29.748 28.738 -0.158 0.000 1.215 84 Q HN 0.654 nan 8.270 nan 0.000 0.437 85 M N 3.909 123.185 119.600 -0.539 0.000 2.227 85 M HA 0.516 5.007 4.480 0.020 0.000 0.335 85 M C -0.694 175.466 176.300 -0.232 0.000 1.053 85 M CA -0.669 54.244 55.300 -0.644 0.000 0.973 85 M CB 1.601 33.605 32.600 -0.992 0.000 1.623 85 M HN 0.529 nan 8.290 nan 0.000 0.434 86 N N 1.637 120.314 118.700 -0.038 0.000 2.328 86 N HA 0.382 5.134 4.740 0.020 0.000 0.299 86 N C -0.806 174.731 175.510 0.045 0.000 1.179 86 N CA -0.724 52.319 53.050 -0.012 0.000 0.793 86 N CB 1.456 39.932 38.487 -0.018 0.000 1.366 86 N HN 0.715 nan 8.380 nan 0.000 0.493 87 N N -0.126 118.583 118.700 0.016 0.000 2.705 87 N HA -0.182 4.570 4.740 0.020 0.000 0.255 87 N C -0.694 174.845 175.510 0.049 0.000 1.008 87 N CA 0.074 53.137 53.050 0.023 0.000 0.742 87 N CB -0.643 37.853 38.487 0.016 0.000 0.906 87 N HN 0.334 nan 8.380 nan 0.000 0.541 88 L N 0.407 121.659 121.223 0.050 0.000 2.506 88 L HA 0.138 4.490 4.340 0.020 0.000 0.281 88 L C 0.942 177.847 176.870 0.059 0.000 1.228 88 L CA 1.133 56.021 54.840 0.079 0.000 0.850 88 L CB 0.336 42.423 42.059 0.046 0.000 1.110 88 L HN 0.198 nan 8.230 nan 0.000 0.496 89 K N -0.027 120.418 120.400 0.076 0.000 2.267 89 K HA 0.315 4.647 4.320 0.020 0.000 0.246 89 K C 1.090 177.727 176.600 0.061 0.000 0.954 89 K CA -0.253 56.064 56.287 0.051 0.000 0.824 89 K CB 1.624 34.148 32.500 0.040 0.000 1.167 89 K HN 0.702 nan 8.250 nan 0.000 0.431 90 T N -1.575 113.004 114.554 0.041 0.000 2.778 90 T HA -0.184 4.178 4.350 0.020 0.000 0.269 90 T C 1.068 175.808 174.700 0.066 0.000 1.050 90 T CA 1.478 63.607 62.100 0.047 0.000 1.137 90 T CB -0.260 68.619 68.868 0.020 0.000 0.860 90 T HN 0.587 nan 8.240 nan 0.000 0.468 91 E N 1.545 121.779 120.200 0.057 0.000 2.409 91 E HA -0.038 4.324 4.350 0.020 0.000 0.198 91 E C 1.584 178.241 176.600 0.096 0.000 1.024 91 E CA 0.858 57.295 56.400 0.061 0.000 0.861 91 E CB -0.263 29.459 29.700 0.037 0.000 0.788 91 E HN 0.576 nan 8.360 nan 0.000 0.521 92 D N 0.469 120.952 120.400 0.138 0.000 2.363 92 D HA -0.028 4.624 4.640 0.020 0.000 0.226 92 D C -0.077 176.402 176.300 0.298 0.000 1.020 92 D CA 0.466 54.615 54.000 0.249 0.000 0.892 92 D CB -0.095 40.893 40.800 0.313 0.000 0.900 92 D HN 0.052 nan 8.370 nan 0.000 0.531 93 T N 1.521 116.195 114.554 0.201 0.000 2.829 93 T HA 0.398 4.759 4.350 0.020 0.000 0.293 93 T C 0.260 175.066 174.700 0.177 0.000 0.970 93 T CA 0.054 62.274 62.100 0.201 0.000 1.168 93 T CB 0.767 69.730 68.868 0.158 0.000 0.911 93 T HN 0.152 nan 8.240 nan 0.000 0.535 94 A N 3.863 126.811 122.820 0.215 0.000 2.567 94 A HA 0.641 4.973 4.320 0.020 0.000 0.291 94 A C -0.972 176.668 177.584 0.093 0.000 1.048 94 A CA -1.023 51.050 52.037 0.059 0.000 0.661 94 A CB 0.939 19.822 19.000 -0.195 0.000 1.288 94 A HN 0.664 nan 8.150 nan 0.000 0.424 95 M N 1.080 120.669 119.600 -0.018 0.000 2.200 95 M HA 0.575 5.067 4.480 0.020 0.000 0.355 95 M C -1.721 174.459 176.300 -0.200 0.000 1.283 95 M CA 0.236 55.481 55.300 -0.091 0.000 1.124 95 M CB -0.407 32.075 32.600 -0.197 0.000 1.625 95 M HN 0.454 nan 8.290 nan 0.000 0.463 96 Y N 5.188 125.413 120.300 -0.124 0.000 2.328 96 Y HA 0.437 5.004 4.550 0.029 0.000 0.337 96 Y C -1.302 174.655 175.900 0.094 0.000 0.966 96 Y CA -0.218 57.934 58.100 0.087 0.000 1.136 96 Y CB 0.772 39.324 38.460 0.153 0.000 1.170 96 Y HN 0.557 nan 8.280 nan 0.000 0.470 97 Y N 1.655 122.229 120.300 0.458 0.000 2.360 97 Y HA 0.413 4.971 4.550 0.014 0.000 0.337 97 Y C 0.080 176.012 175.900 0.054 0.000 1.039 97 Y CA -0.883 57.406 58.100 0.316 0.000 1.109 97 Y CB 1.305 40.018 38.460 0.422 0.000 1.201 97 Y HN 0.566 nan 8.280 nan 0.000 0.458 98 c N 4.851 123.363 118.600 -0.147 0.000 2.415 98 c HA 0.818 5.399 4.570 0.020 0.000 0.369 98 c C -0.499 173.375 174.090 -0.359 0.000 1.279 98 c CA -0.316 55.589 56.329 -0.707 0.000 1.886 98 c CB -1.352 40.638 42.510 -0.867 0.000 2.468 98 c HN 0.628 nan 8.230 nan 0.000 0.553 99 V N 5.967 125.638 119.914 -0.405 0.000 2.686 99 V HA 0.495 4.627 4.120 0.020 0.000 0.306 99 V C 0.348 176.338 176.094 -0.172 0.000 1.065 99 V CA -0.508 61.534 62.300 -0.429 0.000 0.894 99 V CB 1.963 33.287 31.823 -0.832 0.000 1.004 99 V HN 0.920 nan 8.190 nan 0.000 0.424 100 T N 0.469 114.956 114.554 -0.112 0.000 2.899 100 T HA 0.535 4.897 4.350 0.020 0.000 0.295 100 T C -0.719 173.987 174.700 0.011 0.000 1.033 100 T CA -0.210 61.891 62.100 0.002 0.000 1.084 100 T CB 0.925 69.799 68.868 0.009 0.000 0.979 100 T HN 0.745 nan 8.240 nan 0.000 0.532 101 Y N 1.041 121.312 120.300 -0.048 0.000 2.563 101 Y HA 0.489 5.050 4.550 0.019 0.000 0.351 101 Y C 0.496 176.362 175.900 -0.056 0.000 1.087 101 Y CA -0.958 57.051 58.100 -0.152 0.000 1.272 101 Y CB 0.352 38.649 38.460 -0.271 0.000 1.095 101 Y HN 1.045 nan 8.280 nan 0.000 0.620 102 G N 1.924 110.816 108.800 0.153 0.000 3.434 102 G HA2 -0.026 3.945 3.960 0.020 0.000 0.192 102 G HA3 -0.026 3.945 3.960 0.020 0.000 0.192 102 G C 0.514 175.431 174.900 0.028 0.000 1.704 102 G CA -0.289 44.883 45.100 0.119 0.000 0.936 102 G HN 0.593 nan 8.290 nan 0.000 0.623 103 N N -0.227 118.388 118.700 -0.142 0.000 2.149 103 N HA -0.065 4.687 4.740 0.020 0.000 0.188 103 N C -0.105 175.085 175.510 -0.534 0.000 1.019 103 N CA 0.755 53.582 53.050 -0.372 0.000 0.857 103 N CB -0.091 38.030 38.487 -0.611 0.000 0.997 103 N HN 0.433 nan 8.380 nan 0.000 0.426 104 H N -0.356 118.638 119.070 -0.126 0.000 2.495 104 H HA 0.297 4.864 4.556 0.019 0.000 0.348 104 H C -2.386 172.593 175.328 -0.582 0.000 1.113 104 H CA -2.316 53.571 56.048 -0.269 0.000 1.195 104 H CB 1.495 31.121 29.762 -0.228 0.000 1.521 104 H HN 0.013 nan 8.280 nan 0.000 0.509 105 P HA -0.053 nan 4.420 nan 0.000 0.267 105 P C -0.347 176.460 177.300 -0.822 0.000 1.205 105 P CA 0.084 62.301 63.100 -1.472 0.000 0.765 105 P CB 0.151 31.360 31.700 -0.817 0.000 0.828 106 F N 0.515 120.075 119.950 -0.651 0.000 2.970 106 F HA -0.298 4.246 4.527 0.027 0.000 0.251 106 F C 1.584 177.251 175.800 -0.223 0.000 0.993 106 F CA 0.220 57.994 58.000 -0.377 0.000 0.869 106 F CB -2.027 36.869 39.000 -0.173 0.000 0.762 106 F HN 0.417 nan 8.300 nan 0.000 0.817 107 A N -1.328 121.349 122.820 -0.238 0.000 1.898 107 A HA 0.078 4.410 4.320 0.020 0.000 0.214 107 A C 0.295 177.627 177.584 -0.420 0.000 1.183 107 A CA 1.087 52.880 52.037 -0.407 0.000 0.622 107 A CB -0.014 18.552 19.000 -0.723 0.000 0.824 107 A HN 0.400 nan 8.150 nan 0.000 0.444 108 Y N -1.780 118.546 120.300 0.043 0.000 2.326 108 Y HA 0.495 5.058 4.550 0.021 0.000 0.331 108 Y C -0.962 174.959 175.900 0.035 0.000 0.962 108 Y CA -1.191 56.960 58.100 0.086 0.000 1.167 108 Y CB 0.742 39.197 38.460 -0.010 0.000 1.148 108 Y HN 0.293 nan 8.280 nan 0.000 0.463 109 W N 1.338 122.694 121.300 0.094 0.000 2.627 109 W HA 0.715 5.387 4.660 0.019 0.000 0.339 109 W C 0.557 177.134 176.519 0.098 0.000 1.058 109 W CA -1.065 56.314 57.345 0.056 0.000 1.223 109 W CB 1.445 30.869 29.460 -0.059 0.000 1.389 109 W HN 0.691 nan 8.180 nan 0.000 0.541 110 G N 0.563 109.573 108.800 0.350 0.000 2.621 110 G HA2 0.063 4.035 3.960 0.020 0.000 0.271 110 G HA3 0.063 4.035 3.960 0.020 0.000 0.271 110 G C 0.372 175.512 174.900 0.400 0.000 1.236 110 G CA -0.358 44.916 45.100 0.291 0.000 0.958 110 G HN 0.504 nan 8.290 nan 0.000 0.512 111 Q N -0.449 119.520 119.800 0.282 0.000 2.435 111 Q HA 0.146 4.497 4.340 0.020 0.000 0.207 111 Q C 1.218 177.395 176.000 0.295 0.000 0.956 111 Q CA 0.962 56.933 55.803 0.279 0.000 0.917 111 Q CB -0.044 28.788 28.738 0.158 0.000 0.997 111 Q HN 1.067 nan 8.270 nan 0.000 0.497 112 G N 0.345 109.274 108.800 0.214 0.000 2.692 112 G HA2 -0.196 3.776 3.960 0.020 0.000 0.686 112 G HA3 -0.196 3.776 3.960 0.020 0.000 0.686 112 G C -0.764 174.124 174.900 -0.019 0.000 1.243 112 G CA -0.140 44.881 45.100 -0.132 0.000 0.782 112 G HN 0.097 nan 8.290 nan 0.000 0.625 113 T N 0.478 115.046 114.554 0.022 0.000 2.812 113 T HA 0.570 4.932 4.350 0.020 0.000 0.282 113 T C -0.156 174.591 174.700 0.080 0.000 0.990 113 T CA -0.440 61.703 62.100 0.071 0.000 0.960 113 T CB 1.067 70.006 68.868 0.118 0.000 0.948 113 T HN 1.409 nan 8.240 nan 0.000 0.438 114 L N 6.816 128.072 121.223 0.054 0.000 2.290 114 L HA 0.652 5.004 4.340 0.020 0.000 0.284 114 L C -0.927 175.993 176.870 0.084 0.000 1.078 114 L CA 0.003 54.888 54.840 0.075 0.000 0.815 114 L CB 0.836 42.921 42.059 0.042 0.000 1.162 114 L HN 0.440 nan 8.230 nan 0.000 0.435 115 V N 4.552 124.555 119.914 0.148 0.000 2.378 115 V HA 0.443 4.575 4.120 0.020 0.000 0.288 115 V C -0.044 176.135 176.094 0.142 0.000 1.016 115 V CA -0.463 61.892 62.300 0.092 0.000 0.840 115 V CB 1.560 33.374 31.823 -0.015 0.000 0.994 115 V HN 0.841 nan 8.190 nan 0.000 0.431 116 T N 4.702 119.325 114.554 0.116 0.000 2.772 116 T HA 0.463 4.825 4.350 0.020 0.000 0.288 116 T C -0.216 174.570 174.700 0.144 0.000 0.994 116 T CA -0.340 61.855 62.100 0.158 0.000 0.951 116 T CB 1.405 70.384 68.868 0.186 0.000 0.933 116 T HN 0.315 nan 8.240 nan 0.000 0.447 117 V N 3.575 123.570 119.914 0.137 0.000 2.304 117 V HA 0.681 4.813 4.120 0.020 0.000 0.269 117 V C 0.171 176.317 176.094 0.086 0.000 1.036 117 V CA -0.379 61.979 62.300 0.096 0.000 0.840 117 V CB 0.769 32.641 31.823 0.082 0.000 1.036 117 V HN 0.905 nan 8.190 nan 0.000 0.466 118 S N 3.296 119.038 115.700 0.070 0.000 2.550 118 S HA 0.723 5.205 4.470 0.020 0.000 0.270 118 S C 0.490 175.047 174.600 -0.071 0.000 1.145 118 S CA 0.271 58.471 58.200 -0.000 0.000 0.852 118 S CB 2.166 65.393 63.200 0.045 0.000 1.119 118 S HN 0.827 nan 8.310 nan 0.000 0.465 119 A N 1.933 124.666 122.820 -0.144 0.000 2.267 119 A HA 0.712 5.044 4.320 0.020 0.000 0.213 119 A C 1.041 178.486 177.584 -0.233 0.000 1.192 119 A CA 0.587 52.538 52.037 -0.143 0.000 0.851 119 A CB -0.619 18.316 19.000 -0.108 0.000 0.881 119 A HN 1.262 nan 8.150 nan 0.000 0.494 120 A N 0.860 123.401 122.820 -0.465 0.000 2.425 120 A HA 0.493 4.825 4.320 0.020 0.000 0.242 120 A C 0.370 177.685 177.584 -0.448 0.000 1.077 120 A CA -0.027 51.612 52.037 -0.663 0.000 0.781 120 A CB 0.084 18.256 19.000 -1.380 0.000 1.020 120 A HN 0.589 nan 8.150 nan 0.000 0.494 121 K N -0.054 120.226 120.400 -0.200 0.000 2.238 121 K HA 0.593 4.925 4.320 0.020 0.000 0.239 121 K C -0.156 176.595 176.600 0.251 0.000 0.987 121 K CA -0.381 55.935 56.287 0.049 0.000 0.857 121 K CB 1.100 33.621 32.500 0.036 0.000 1.154 121 K HN 0.435 nan 8.250 nan 0.000 0.439 122 T N 1.129 115.865 114.554 0.304 0.000 2.754 122 T HA 0.087 4.449 4.350 0.020 0.000 0.282 122 T C -0.774 174.100 174.700 0.291 0.000 0.923 122 T CA 0.058 62.369 62.100 0.351 0.000 1.164 122 T CB -0.711 68.280 68.868 0.205 0.000 0.873 122 T HN 0.549 nan 8.240 nan 0.000 0.537 123 T N 9.257 124.040 114.554 0.382 0.000 2.812 123 T HA 0.510 4.872 4.350 0.020 0.000 0.282 123 T C -2.647 172.224 174.700 0.286 0.000 0.990 123 T CA -1.158 61.105 62.100 0.272 0.000 0.960 123 T CB 1.855 70.846 68.868 0.205 0.000 0.948 123 T HN 0.477 nan 8.240 nan 0.000 0.438 124 P HA 0.225 nan 4.420 nan 0.000 0.269 124 P C -2.704 174.619 177.300 0.038 0.000 1.215 124 P CA -1.395 61.801 63.100 0.159 0.000 0.780 124 P CB -0.319 31.447 31.700 0.109 0.000 0.898 125 P HA 0.153 nan 4.420 nan 0.000 0.281 125 P C -0.529 176.704 177.300 -0.111 0.000 1.249 125 P CA -0.266 62.802 63.100 -0.053 0.000 0.810 125 P CB 0.627 32.232 31.700 -0.159 0.000 1.008 126 S N 0.430 116.027 115.700 -0.172 0.000 2.513 126 S HA 0.317 4.799 4.470 0.020 0.000 0.276 126 S C 0.070 174.304 174.600 -0.609 0.000 1.254 126 S CA -0.551 57.408 58.200 -0.403 0.000 1.053 126 S CB 0.463 63.382 63.200 -0.468 0.000 0.958 126 S HN 0.201 nan 8.310 nan 0.000 0.491 127 V N 4.743 124.327 119.914 -0.550 0.000 2.334 127 V HA 0.352 4.484 4.120 0.020 0.000 0.281 127 V C -1.353 174.544 176.094 -0.328 0.000 1.016 127 V CA -0.617 61.455 62.300 -0.380 0.000 0.832 127 V CB 0.127 31.827 31.823 -0.206 0.000 0.999 127 V HN 0.755 nan 8.190 nan 0.000 0.439 128 Y N 6.497 126.808 120.300 0.019 0.000 2.335 128 Y HA 0.533 5.094 4.550 0.019 0.000 0.338 128 Y C -2.093 173.832 175.900 0.041 0.000 0.977 128 Y CA -3.569 54.549 58.100 0.030 0.000 1.114 128 Y CB 1.534 40.016 38.460 0.036 0.000 1.182 128 Y HN 0.418 nan 8.280 nan 0.000 0.463 129 P HA 0.198 nan 4.420 nan 0.000 0.275 129 P C -0.911 176.478 177.300 0.148 0.000 1.227 129 P CA -0.070 63.126 63.100 0.160 0.000 0.781 129 P CB 1.245 33.032 31.700 0.145 0.000 0.906 130 L N 2.396 123.700 121.223 0.136 0.000 2.324 130 L HA 0.655 5.007 4.340 0.020 0.000 0.274 130 L C 0.281 177.174 176.870 0.039 0.000 1.012 130 L CA -0.623 54.272 54.840 0.091 0.000 0.859 130 L CB 1.263 43.380 42.059 0.096 0.000 1.224 130 L HN 0.351 nan 8.230 nan 0.000 0.429 131 A N 4.449 127.297 122.820 0.046 0.000 2.365 131 A HA 0.960 5.292 4.320 0.020 0.000 0.318 131 A C -2.315 175.304 177.584 0.059 0.000 1.091 131 A CA -1.183 50.870 52.037 0.026 0.000 0.763 131 A CB 0.994 20.093 19.000 0.165 0.000 1.248 131 A HN 0.477 nan 8.150 nan 0.000 0.442 132 P HA 0.547 nan 4.420 nan 0.000 0.274 132 P C 0.131 177.513 177.300 0.138 0.000 1.256 132 P CA 0.482 63.634 63.100 0.088 0.000 0.795 132 P CB 0.798 32.552 31.700 0.090 0.000 1.038 133 G N -0.912 107.946 108.800 0.096 0.000 2.730 133 G HA2 0.146 4.117 3.960 0.020 0.000 0.644 133 G HA3 0.146 4.117 3.960 0.020 0.000 0.644 133 G C -0.706 174.230 174.900 0.061 0.000 1.168 133 G CA -0.698 44.455 45.100 0.088 0.000 1.240 133 G HN 0.716 nan 8.290 nan 0.000 0.551 139 G N 0.966 109.789 108.800 0.039 0.000 2.603 139 G HA2 0.116 4.088 3.960 0.020 0.000 0.686 139 G HA3 0.116 4.088 3.960 0.020 0.000 0.686 139 G C 0.692 175.613 174.900 0.034 0.000 1.286 139 G CA 0.465 45.583 45.100 0.030 0.000 0.871 139 G HN 1.403 nan 8.290 nan 0.000 0.568 140 S N -1.256 114.460 115.700 0.025 0.000 2.428 140 S HA 0.333 4.815 4.470 0.020 0.000 0.230 140 S C 1.157 175.773 174.600 0.027 0.000 1.014 140 S CA 1.788 60.003 58.200 0.025 0.000 0.957 140 S CB 0.026 63.236 63.200 0.017 0.000 0.784 140 S HN 1.441 nan 8.310 nan 0.000 0.499 141 S N 0.197 115.910 115.700 0.022 0.000 2.568 141 S HA 0.732 5.214 4.470 0.020 0.000 0.302 141 S C -1.109 173.502 174.600 0.018 0.000 1.082 141 S CA -0.652 57.557 58.200 0.015 0.000 1.009 141 S CB 2.013 65.212 63.200 -0.003 0.000 1.069 141 S HN 0.271 nan 8.310 nan 0.000 0.500 142 V N 2.416 122.335 119.914 0.008 0.000 2.588 142 V HA 0.589 4.721 4.120 0.020 0.000 0.304 142 V C -0.722 175.304 176.094 -0.112 0.000 1.042 142 V CA -0.236 62.056 62.300 -0.014 0.000 0.877 142 V CB 2.135 34.003 31.823 0.075 0.000 0.996 142 V HN 0.952 nan 8.190 nan 0.000 0.425 143 T N 8.072 122.550 114.554 -0.126 0.000 2.767 143 T HA 0.654 5.016 4.350 0.020 0.000 0.284 143 T C -0.374 174.180 174.700 -0.244 0.000 0.973 143 T CA -0.141 61.858 62.100 -0.170 0.000 0.996 143 T CB 0.831 69.648 68.868 -0.085 0.000 0.927 143 T HN 0.492 nan 8.240 nan 0.000 0.456 144 L N 1.732 122.752 121.223 -0.338 0.000 2.286 144 L HA 0.969 5.320 4.340 0.020 0.000 0.265 144 L C 0.630 177.395 176.870 -0.175 0.000 1.012 144 L CA -1.013 53.628 54.840 -0.332 0.000 0.818 144 L CB 2.075 43.828 42.059 -0.510 0.000 1.337 144 L HN 0.794 nan 8.230 nan 0.000 0.438 145 G N -0.781 108.059 108.800 0.068 0.000 2.649 145 G HA2 0.585 4.557 3.960 0.020 0.000 0.290 145 G HA3 0.585 4.557 3.960 0.020 0.000 0.290 145 G C -2.178 172.986 174.900 0.441 0.000 1.426 145 G CA -0.344 44.946 45.100 0.318 0.000 0.794 145 G HN 0.587 nan 8.290 nan 0.000 0.483 146 c N 0.425 119.274 118.600 0.415 0.000 2.547 146 c HA 0.724 5.306 4.570 0.020 0.000 0.313 146 c C -0.402 173.792 174.090 0.173 0.000 1.191 146 c CA -0.744 55.702 56.329 0.196 0.000 1.474 146 c CB 1.058 43.558 42.510 -0.016 0.000 2.081 146 c HN 0.693 nan 8.230 nan 0.000 0.476 147 L N 4.314 125.629 121.223 0.154 0.000 2.296 147 L HA 0.727 5.079 4.340 0.020 0.000 0.286 147 L C -1.029 175.893 176.870 0.087 0.000 1.023 147 L CA -0.028 54.910 54.840 0.162 0.000 0.812 147 L CB 1.542 43.736 42.059 0.224 0.000 1.223 147 L HN 0.526 nan 8.230 nan 0.000 0.421 148 V N 5.938 125.906 119.914 0.091 0.000 2.305 148 V HA 0.395 4.527 4.120 0.020 0.000 0.275 148 V C -0.117 176.084 176.094 0.177 0.000 1.020 148 V CA -0.682 61.644 62.300 0.043 0.000 0.811 148 V CB 1.434 33.254 31.823 -0.006 0.000 1.031 148 V HN 0.720 nan 8.190 nan 0.000 0.439 149 K N 3.058 123.516 120.400 0.097 0.000 2.345 149 K HA 0.659 4.991 4.320 0.020 0.000 0.255 149 K C 0.597 177.267 176.600 0.118 0.000 0.934 149 K CA 0.172 56.540 56.287 0.135 0.000 0.801 149 K CB 1.717 34.317 32.500 0.167 0.000 1.137 149 K HN 0.905 nan 8.250 nan 0.000 0.424 150 G N 3.495 112.342 108.800 0.078 0.000 2.291 150 G HA2 -0.262 3.710 3.960 0.020 0.000 0.271 150 G HA3 -0.262 3.710 3.960 0.020 0.000 0.271 150 G C -0.808 174.136 174.900 0.075 0.000 1.099 150 G CA 0.702 45.822 45.100 0.034 0.000 0.919 150 G HN 0.661 nan 8.290 nan 0.000 0.496 151 Y N -1.961 118.363 120.300 0.040 0.000 2.567 151 Y HA 0.893 5.455 4.550 0.020 0.000 0.333 151 Y C -0.385 175.670 175.900 0.259 0.000 1.106 151 Y CA -2.942 55.148 58.100 -0.017 0.000 1.157 151 Y CB 1.532 39.760 38.460 -0.388 0.000 1.277 151 Y HN 0.415 nan 8.280 nan 0.000 0.490 152 F N 2.790 122.902 119.950 0.269 0.000 2.672 152 F HA 0.544 5.081 4.527 0.017 0.000 0.311 152 F C -2.859 173.219 175.800 0.463 0.000 1.113 152 F CA -2.047 56.157 58.000 0.341 0.000 0.996 152 F CB 2.240 41.355 39.000 0.191 0.000 1.286 152 F HN 0.445 nan 8.300 nan 0.000 0.441 153 P HA 0.128 nan 4.420 nan 0.000 0.297 153 P C -0.713 176.495 177.300 -0.153 0.000 1.303 153 P CA -0.132 62.480 63.100 -0.813 0.000 0.753 153 P CB 0.750 32.052 31.700 -0.664 0.000 1.281 154 E N -0.460 119.504 120.200 -0.393 0.000 2.409 154 E HA 0.142 4.504 4.350 0.020 0.000 0.257 154 E C -0.323 176.255 176.600 -0.037 0.000 1.150 154 E CA 0.526 56.743 56.400 -0.305 0.000 0.942 154 E CB 0.011 29.335 29.700 -0.626 0.000 0.979 154 E HN 0.457 nan 8.360 nan 0.000 0.447 155 S N -0.248 115.470 115.700 0.030 0.000 3.542 155 S HA -0.091 4.390 4.470 0.020 0.000 0.793 155 S C -0.626 173.957 174.600 -0.028 0.000 0.495 155 S CA 0.255 58.444 58.200 -0.018 0.000 1.474 155 S CB -1.119 62.050 63.200 -0.052 0.000 0.927 155 S HN 0.418 nan 8.310 nan 0.000 1.064 156 V N 2.279 122.110 119.914 -0.139 0.000 3.103 156 V HA 1.022 5.154 4.120 0.020 0.000 0.318 156 V C 0.345 176.363 176.094 -0.127 0.000 1.114 156 V CA -0.628 61.550 62.300 -0.203 0.000 1.020 156 V CB 2.159 33.690 31.823 -0.485 0.000 1.085 156 V HN 0.728 nan 8.190 nan 0.000 0.446 157 T N 1.174 115.656 114.554 -0.120 0.000 2.879 157 T HA 0.629 4.991 4.350 0.020 0.000 0.290 157 T C -0.652 173.974 174.700 -0.124 0.000 0.993 157 T CA -0.371 61.672 62.100 -0.095 0.000 0.975 157 T CB 1.545 70.369 68.868 -0.073 0.000 0.981 157 T HN 0.682 nan 8.240 nan 0.000 0.439 158 V N 3.596 123.441 119.914 -0.116 0.000 2.394 158 V HA 0.584 4.716 4.120 0.020 0.000 0.282 158 V C 0.199 176.184 176.094 -0.181 0.000 1.031 158 V CA -0.548 61.633 62.300 -0.198 0.000 0.881 158 V CB 1.602 33.308 31.823 -0.195 0.000 0.982 158 V HN 0.992 nan 8.190 nan 0.000 0.451 159 T N 3.807 118.205 114.554 -0.260 0.000 2.841 159 T HA 0.499 4.861 4.350 0.020 0.000 0.283 159 T C -1.038 173.511 174.700 -0.252 0.000 1.000 159 T CA -0.326 61.685 62.100 -0.147 0.000 0.977 159 T CB 1.083 69.900 68.868 -0.084 0.000 0.979 159 T HN 0.581 nan 8.240 nan 0.000 0.446 160 W N 2.998 124.283 121.300 -0.026 0.000 2.478 160 W HA 0.538 5.209 4.660 0.018 0.000 0.318 160 W C 0.622 177.133 176.519 -0.013 0.000 1.062 160 W CA -0.559 56.773 57.345 -0.021 0.000 1.210 160 W CB 0.890 30.331 29.460 -0.032 0.000 1.325 160 W HN 0.551 nan 8.180 nan 0.000 0.496 168 S N 1.692 117.281 115.700 -0.185 0.000 2.704 168 S HA 0.359 4.841 4.470 0.020 0.000 0.241 168 S C 0.077 174.455 174.600 -0.370 0.000 1.264 168 S CA -0.370 57.680 58.200 -0.249 0.000 1.236 168 S CB -0.217 62.870 63.200 -0.188 0.000 0.928 168 S HN 0.636 nan 8.310 nan 0.000 0.492 169 V N 1.737 121.415 119.914 -0.393 0.000 2.483 169 V HA 0.424 4.556 4.120 0.020 0.000 0.295 169 V C -0.516 175.272 176.094 -0.509 0.000 1.035 169 V CA -0.767 61.301 62.300 -0.386 0.000 0.896 169 V CB 1.423 33.135 31.823 -0.186 0.000 0.986 169 V HN 0.536 nan 8.190 nan 0.000 0.447 170 H N 1.069 120.018 119.070 -0.203 0.000 2.529 170 H HA 0.561 5.130 4.556 0.021 0.000 0.348 170 H C -0.426 174.621 175.328 -0.468 0.000 1.079 170 H CA -0.429 55.385 56.048 -0.389 0.000 1.198 170 H CB 1.720 31.153 29.762 -0.548 0.000 1.521 170 H HN 0.609 nan 8.280 nan 0.000 0.514 171 T N 4.418 118.777 114.554 -0.324 0.000 2.772 171 T HA 0.276 4.637 4.350 0.020 0.000 0.288 171 T C -0.555 173.959 174.700 -0.310 0.000 0.994 171 T CA -0.627 61.354 62.100 -0.199 0.000 0.951 171 T CB -0.010 68.828 68.868 -0.049 0.000 0.933 171 T HN 0.261 nan 8.240 nan 0.000 0.447 172 F N 3.981 124.000 119.950 0.114 0.000 2.411 172 F HA 0.385 4.920 4.527 0.014 0.000 0.350 172 F C -1.804 174.049 175.800 0.088 0.000 1.114 172 F CA -2.639 55.414 58.000 0.088 0.000 1.135 172 F CB 0.417 39.465 39.000 0.080 0.000 1.120 172 F HN 0.314 nan 8.300 nan 0.000 0.495 173 P HA 0.008 nan 4.420 nan 0.000 0.263 173 P C -0.561 176.852 177.300 0.189 0.000 1.175 173 P CA -0.038 63.158 63.100 0.159 0.000 0.761 173 P CB 0.405 32.183 31.700 0.131 0.000 0.794 174 A N 3.902 126.831 122.820 0.182 0.000 2.483 174 A HA 0.395 4.727 4.320 0.020 0.000 0.238 174 A C -0.151 177.576 177.584 0.237 0.000 1.070 174 A CA 0.316 52.489 52.037 0.227 0.000 0.770 174 A CB -0.378 18.760 19.000 0.230 0.000 1.008 174 A HN 0.540 nan 8.150 nan 0.000 0.497 175 L N 1.029 122.393 121.223 0.236 0.000 2.359 175 L HA 0.449 4.801 4.340 0.020 0.000 0.256 175 L C -0.598 176.314 176.870 0.071 0.000 1.026 175 L CA -0.731 54.210 54.840 0.168 0.000 0.828 175 L CB 1.853 43.969 42.059 0.094 0.000 1.406 175 L HN 0.593 nan 8.230 nan 0.000 0.413 176 L N 1.928 123.120 121.223 -0.052 0.000 2.331 176 L HA 0.354 4.706 4.340 0.020 0.000 0.278 176 L C -0.499 176.288 176.870 -0.139 0.000 1.106 176 L CA -0.055 54.642 54.840 -0.239 0.000 0.824 176 L CB 1.252 43.152 42.059 -0.265 0.000 1.142 176 L HN 0.561 nan 8.230 nan 0.000 0.443 177 Q N 2.822 122.526 119.800 -0.160 0.000 2.295 177 Q HA 0.261 4.613 4.340 0.020 0.000 0.259 177 Q C -0.170 175.766 176.000 -0.107 0.000 0.966 177 Q CA -0.549 55.197 55.803 -0.095 0.000 0.763 177 Q CB 1.667 30.373 28.738 -0.052 0.000 1.283 177 Q HN 0.581 nan 8.270 nan 0.000 0.445 178 S N 2.271 117.917 115.700 -0.091 0.000 3.447 178 S HA -0.167 4.315 4.470 0.020 0.000 0.371 178 S C 1.076 175.600 174.600 -0.127 0.000 0.951 178 S CA 1.041 59.187 58.200 -0.090 0.000 1.269 178 S CB -2.418 60.745 63.200 -0.061 0.000 0.919 178 S HN 2.335 nan 8.310 nan 0.000 0.516 179 G N -0.745 107.955 108.800 -0.167 0.000 2.189 179 G HA2 -0.285 3.687 3.960 0.020 0.000 0.267 179 G HA3 -0.285 3.687 3.960 0.020 0.000 0.267 179 G C -0.027 174.704 174.900 -0.281 0.000 0.975 179 G CA 0.608 45.576 45.100 -0.219 0.000 0.644 179 G HN 1.061 nan 8.290 nan 0.000 0.537 180 L N -1.600 119.465 121.223 -0.265 0.000 2.309 180 L HA 0.722 5.074 4.340 0.020 0.000 0.261 180 L C -0.058 176.564 176.870 -0.414 0.000 1.021 180 L CA -1.720 52.976 54.840 -0.240 0.000 0.823 180 L CB 1.311 43.305 42.059 -0.109 0.000 1.366 180 L HN 0.007 nan 8.230 nan 0.000 0.423 181 Y N -0.441 119.654 120.300 -0.343 0.000 2.320 181 Y HA 0.490 5.048 4.550 0.015 0.000 0.324 181 Y C 0.200 175.785 175.900 -0.525 0.000 1.190 181 Y CA -0.262 57.509 58.100 -0.548 0.000 1.215 181 Y CB 1.787 39.687 38.460 -0.934 0.000 1.221 181 Y HN 0.353 nan 8.280 nan 0.000 0.486 182 T N 4.726 119.261 114.554 -0.032 0.000 2.881 182 T HA 0.627 4.989 4.350 0.020 0.000 0.290 182 T C -0.715 174.119 174.700 0.223 0.000 1.000 182 T CA -0.821 61.350 62.100 0.118 0.000 0.978 182 T CB 0.947 69.862 68.868 0.078 0.000 0.997 182 T HN 0.560 nan 8.240 nan 0.000 0.443 183 M N 0.780 120.565 119.600 0.308 0.000 2.704 183 M HA 0.929 5.421 4.480 0.020 0.000 0.284 183 M C -0.652 175.790 176.300 0.235 0.000 1.275 183 M CA -0.765 54.698 55.300 0.272 0.000 0.811 183 M CB 1.817 34.594 32.600 0.295 0.000 1.741 183 M HN 0.466 nan 8.290 nan 0.000 0.458 184 S N -0.613 115.258 115.700 0.285 0.000 2.618 184 S HA 0.909 5.391 4.470 0.020 0.000 0.277 184 S C -1.092 173.795 174.600 0.478 0.000 1.138 184 S CA -0.522 57.866 58.200 0.312 0.000 0.844 184 S CB 1.516 64.846 63.200 0.217 0.000 1.127 184 S HN 1.231 nan 8.310 nan 0.000 0.474 185 S N 0.635 116.614 115.700 0.464 0.000 2.548 185 S HA 0.759 5.241 4.470 0.020 0.000 0.276 185 S C -0.843 174.085 174.600 0.547 0.000 1.129 185 S CA -0.250 58.247 58.200 0.494 0.000 0.931 185 S CB 1.295 64.781 63.200 0.477 0.000 1.068 185 S HN 1.555 nan 8.310 nan 0.000 0.480 186 S N 2.854 118.782 115.700 0.380 0.000 2.568 186 S HA 0.883 5.364 4.470 0.020 0.000 0.302 186 S C -0.880 173.536 174.600 -0.307 0.000 1.082 186 S CA -0.681 57.595 58.200 0.127 0.000 1.009 186 S CB 1.602 64.972 63.200 0.282 0.000 1.069 186 S HN 1.202 nan 8.310 nan 0.000 0.500 187 V N 1.487 121.023 119.914 -0.630 0.000 2.888 187 V HA 0.736 4.868 4.120 0.020 0.000 0.309 187 V C -1.198 174.613 176.094 -0.472 0.000 1.114 187 V CA -0.181 61.655 62.300 -0.773 0.000 0.940 187 V CB 2.353 33.298 31.823 -1.462 0.000 1.021 187 V HN 1.139 nan 8.190 nan 0.000 0.426 188 T N 5.855 120.214 114.554 -0.325 0.000 2.815 188 T HA 0.625 4.986 4.350 0.020 0.000 0.289 188 T C -0.552 174.046 174.700 -0.170 0.000 1.000 188 T CA -0.307 61.669 62.100 -0.207 0.000 0.958 188 T CB 1.223 70.020 68.868 -0.117 0.000 0.944 188 T HN 1.080 nan 8.240 nan 0.000 0.442 189 V N 1.748 121.580 119.914 -0.138 0.000 2.815 189 V HA 0.780 4.912 4.120 0.020 0.000 0.314 189 V C -2.987 173.099 176.094 -0.012 0.000 1.064 189 V CA -3.420 58.839 62.300 -0.068 0.000 0.952 189 V CB 1.432 33.230 31.823 -0.041 0.000 1.020 189 V HN 0.450 nan 8.190 nan 0.000 0.439 190 P HA 0.086 nan 4.420 nan 0.000 0.265 190 P C 0.940 178.281 177.300 0.070 0.000 1.187 190 P CA 0.455 63.572 63.100 0.030 0.000 0.766 190 P CB 0.805 32.520 31.700 0.026 0.000 0.820 191 S N 1.979 117.724 115.700 0.074 0.000 2.442 191 S HA -0.126 4.356 4.470 0.020 0.000 0.236 191 S C 1.727 176.386 174.600 0.099 0.000 1.007 191 S CA 1.668 59.935 58.200 0.112 0.000 0.965 191 S CB -0.738 62.514 63.200 0.087 0.000 0.773 191 S HN 0.596 nan 8.310 nan 0.000 0.504 192 S N 0.253 115.992 115.700 0.066 0.000 2.481 192 S HA -0.073 4.409 4.470 0.020 0.000 0.231 192 S C 1.794 176.427 174.600 0.056 0.000 0.996 192 S CA 1.288 59.516 58.200 0.046 0.000 0.942 192 S CB -0.749 62.469 63.200 0.031 0.000 0.768 192 S HN 0.743 nan 8.310 nan 0.000 0.520 193 T N -3.940 110.668 114.554 0.091 0.000 3.040 193 T HA 0.192 4.554 4.350 0.020 0.000 0.252 193 T C -0.031 174.776 174.700 0.179 0.000 1.064 193 T CA -0.412 61.752 62.100 0.107 0.000 1.110 193 T CB -0.323 68.602 68.868 0.095 0.000 0.921 193 T HN 0.558 nan 8.240 nan 0.000 0.480 194 W N 3.109 124.413 121.300 0.007 0.000 2.702 194 W HA 0.571 5.244 4.660 0.022 0.000 0.331 194 W C -2.510 174.018 176.519 0.014 0.000 1.049 194 W CA -2.471 54.883 57.345 0.015 0.000 1.230 194 W CB 2.187 31.656 29.460 0.016 0.000 1.408 194 W HN -0.170 nan 8.180 nan 0.000 0.492 195 P HA 0.096 nan 4.420 nan 0.000 0.254 195 P C 0.510 177.574 177.300 -0.393 0.000 1.494 195 P CA 0.331 62.762 63.100 -1.116 0.000 0.961 195 P CB 0.627 31.526 31.700 -1.334 0.000 1.493 196 S N -0.311 115.279 115.700 -0.184 0.000 2.371 196 S HA -0.068 4.414 4.470 0.020 0.000 0.224 196 S C 1.034 175.619 174.600 -0.025 0.000 1.029 196 S CA 0.877 59.026 58.200 -0.084 0.000 0.978 196 S CB -0.279 62.896 63.200 -0.042 0.000 0.833 196 S HN 0.393 nan 8.310 nan 0.000 0.466 197 Q N 1.306 121.125 119.800 0.031 0.000 2.230 197 Q HA 0.339 4.691 4.340 0.020 0.000 0.253 197 Q C -0.697 175.384 176.000 0.136 0.000 0.919 197 Q CA -0.276 55.572 55.803 0.075 0.000 0.908 197 Q CB 1.140 29.933 28.738 0.092 0.000 1.245 197 Q HN 0.101 nan 8.270 nan 0.000 0.437 198 T N 1.677 116.305 114.554 0.123 0.000 2.902 198 T HA 0.162 4.524 4.350 0.020 0.000 0.301 198 T C -0.273 174.567 174.700 0.233 0.000 1.012 198 T CA -0.120 62.083 62.100 0.171 0.000 1.151 198 T CB 0.268 69.206 68.868 0.115 0.000 0.946 198 T HN 0.228 nan 8.240 nan 0.000 0.542 199 V N 4.047 124.158 119.914 0.329 0.000 2.487 199 V HA 0.541 4.673 4.120 0.020 0.000 0.298 199 V C 0.116 176.379 176.094 0.282 0.000 1.028 199 V CA -0.726 61.754 62.300 0.300 0.000 0.860 199 V CB 2.155 34.127 31.823 0.248 0.000 0.991 199 V HN 0.984 nan 8.190 nan 0.000 0.427 200 T N 3.273 117.973 114.554 0.243 0.000 2.881 200 T HA 0.388 4.750 4.350 0.020 0.000 0.290 200 T C -0.361 174.291 174.700 -0.080 0.000 1.000 200 T CA -0.453 61.705 62.100 0.098 0.000 0.978 200 T CB 1.301 70.197 68.868 0.048 0.000 0.997 200 T HN 0.967 nan 8.240 nan 0.000 0.443 201 c N 2.363 120.729 118.600 -0.391 0.000 2.330 201 c HA 0.865 5.447 4.570 0.020 0.000 0.344 201 c C 0.401 174.216 174.090 -0.458 0.000 1.273 201 c CA -1.008 54.799 56.329 -0.870 0.000 1.879 201 c CB -0.472 41.216 42.510 -1.369 0.000 2.376 201 c HN 0.819 nan 8.230 nan 0.000 0.534 202 S N 2.938 118.393 115.700 -0.408 0.000 2.498 202 S HA 0.627 5.109 4.470 0.020 0.000 0.324 202 S C -0.678 173.779 174.600 -0.238 0.000 1.071 202 S CA -0.542 57.512 58.200 -0.243 0.000 1.113 202 S CB 0.929 64.035 63.200 -0.158 0.000 0.976 202 S HN 0.819 nan 8.310 nan 0.000 0.462 203 V N 2.688 122.480 119.914 -0.204 0.000 2.347 203 V HA 0.737 4.868 4.120 0.020 0.000 0.280 203 V C 0.264 176.275 176.094 -0.139 0.000 1.021 203 V CA -0.597 61.588 62.300 -0.192 0.000 0.847 203 V CB 0.974 32.673 31.823 -0.207 0.000 0.990 203 V HN 1.069 nan 8.190 nan 0.000 0.444 204 A N 3.449 126.194 122.820 -0.124 0.000 2.288 204 A HA 0.701 5.033 4.320 0.020 0.000 0.320 204 A C -0.696 176.856 177.584 -0.054 0.000 1.217 204 A CA -0.412 51.576 52.037 -0.081 0.000 0.840 204 A CB 0.419 19.373 19.000 -0.077 0.000 1.179 204 A HN 0.954 nan 8.150 nan 0.000 0.504 205 H N 3.995 122.974 119.070 -0.152 0.000 2.645 205 H HA 0.434 5.001 4.556 0.019 0.000 0.257 205 H C -2.386 172.887 175.328 -0.092 0.000 1.269 205 H CA -2.141 53.813 56.048 -0.156 0.000 1.409 205 H CB 1.197 30.861 29.762 -0.163 0.000 1.434 205 H HN 0.333 nan 8.280 nan 0.000 0.505 206 P HA -0.205 nan 4.420 nan 0.000 0.216 206 P C 1.276 178.423 177.300 -0.256 0.000 1.150 206 P CA 2.087 65.073 63.100 -0.190 0.000 0.843 206 P CB 0.230 31.843 31.700 -0.145 0.000 0.787 207 A N -0.153 122.402 122.820 -0.442 0.000 1.933 207 A HA -0.160 4.172 4.320 0.020 0.000 0.218 207 A C 2.175 179.612 177.584 -0.246 0.000 1.175 207 A CA 2.218 54.048 52.037 -0.345 0.000 0.628 207 A CB -1.355 17.417 19.000 -0.379 0.000 0.814 207 A HN 0.365 nan 8.150 nan 0.000 0.444 208 S N -1.904 113.615 115.700 -0.302 0.000 2.556 208 S HA 0.255 4.736 4.470 0.020 0.000 0.216 208 S C 0.529 175.116 174.600 -0.022 0.000 0.970 208 S CA 0.731 58.907 58.200 -0.040 0.000 0.912 208 S CB -0.320 62.992 63.200 0.188 0.000 0.790 208 S HN 0.969 nan 8.310 nan 0.000 0.504 209 S N 0.906 116.566 115.700 -0.067 0.000 3.812 209 S HA -0.120 4.362 4.470 0.020 0.000 0.341 209 S C 0.169 174.757 174.600 -0.019 0.000 1.057 209 S CA 0.751 58.927 58.200 -0.041 0.000 1.015 209 S CB -2.812 60.373 63.200 -0.025 0.000 0.893 209 S HN 1.185 nan 8.310 nan 0.000 0.476 210 T N -1.446 113.102 114.554 -0.011 0.000 2.841 210 T HA 0.718 5.080 4.350 0.020 0.000 0.283 210 T C -0.494 174.194 174.700 -0.020 0.000 1.000 210 T CA -0.622 61.478 62.100 0.000 0.000 0.977 210 T CB 2.291 71.178 68.868 0.031 0.000 0.979 210 T HN 0.085 nan 8.240 nan 0.000 0.446 211 T N 2.506 117.041 114.554 -0.032 0.000 2.881 211 T HA 0.533 4.895 4.350 0.020 0.000 0.291 211 T C -0.545 174.122 174.700 -0.054 0.000 0.990 211 T CA -0.584 61.486 62.100 -0.050 0.000 0.976 211 T CB 1.351 70.189 68.868 -0.050 0.000 0.970 211 T HN 0.664 nan 8.240 nan 0.000 0.438 212 V N 3.879 123.748 119.914 -0.076 0.000 2.370 212 V HA 0.363 4.495 4.120 0.020 0.000 0.283 212 V C -0.326 175.710 176.094 -0.095 0.000 1.023 212 V CA -0.814 61.438 62.300 -0.079 0.000 0.857 212 V CB 1.505 33.273 31.823 -0.093 0.000 0.985 212 V HN 0.829 nan 8.190 nan 0.000 0.443 213 D N 4.538 124.896 120.400 -0.071 0.000 2.454 213 D HA 0.255 4.907 4.640 0.020 0.000 0.225 213 D C -0.214 176.054 176.300 -0.053 0.000 1.081 213 D CA -0.532 53.424 54.000 -0.073 0.000 0.864 213 D CB 1.930 42.702 40.800 -0.046 0.000 1.040 213 D HN 0.313 nan 8.370 nan 0.000 0.517 214 K N 2.449 122.803 120.400 -0.077 0.000 2.292 214 K HA 0.118 4.450 4.320 0.020 0.000 0.270 214 K C -0.270 176.336 176.600 0.011 0.000 1.062 214 K CA -0.713 55.554 56.287 -0.033 0.000 0.916 214 K CB 0.687 33.159 32.500 -0.048 0.000 1.166 214 K HN 0.073 nan 8.250 nan 0.000 0.458 215 K N 4.695 125.128 120.400 0.055 0.000 2.368 215 K HA 0.111 4.442 4.320 0.020 0.000 0.282 215 K C -0.806 175.893 176.600 0.164 0.000 1.035 215 K CA -0.323 56.030 56.287 0.111 0.000 0.973 215 K CB 0.387 32.949 32.500 0.103 0.000 0.957 215 K HN 0.509 nan 8.250 nan 0.000 0.474 216 L N 4.333 125.703 121.223 0.245 0.000 2.265 216 L HA 0.266 4.618 4.340 0.020 0.000 0.288 216 L C -0.003 177.172 176.870 0.508 0.000 1.058 216 L CA 0.298 55.326 54.840 0.314 0.000 0.809 216 L CB 1.266 43.462 42.059 0.227 0.000 1.179 216 L HN 0.711 nan 8.230 nan 0.000 0.429 217 E N 3.719 124.167 120.200 0.413 0.000 2.277 217 E HA 0.512 4.874 4.350 0.020 0.000 0.266 217 E C -2.227 174.620 176.600 0.411 0.000 0.901 217 E CA -1.848 54.767 56.400 0.357 0.000 0.782 217 E CB 1.715 31.513 29.700 0.163 0.000 1.228 217 E HN 0.347 nan 8.360 nan 0.000 0.424 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 63.223 63.100 0.205 0.000 0.800 218 P CB 0.000 31.673 31.700 -0.046 0.000 0.726