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 1j4s_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASQTITVGSW GGPGGNGWDE GSYTGIRQIE LSYKEAIGSF SVIYDLNGDP DATA SEQUENCE FSGPKHTSKL PYKNVKIELK FPDEFLESVS GYTGPFSALA TPTPVVRSLT DATA SEQUENCE FKTNKGRTFG PYGDEEGTYF NLPIENGLIV GFKGRTGDLL DAIGIHMSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.543 177.584 -0.068 0.000 1.274 1 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 1 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 2 S N 0.983 116.629 115.700 -0.091 0.000 2.642 2 S HA 0.312 4.781 4.470 -0.002 0.000 0.308 2 S C 0.283 174.818 174.600 -0.109 0.000 1.255 2 S CA 0.789 58.935 58.200 -0.090 0.000 1.057 2 S CB -0.420 62.726 63.200 -0.090 0.000 0.785 2 S HN 1.032 nan 8.310 nan 0.000 0.500 3 Q N 2.037 121.781 119.800 -0.093 0.000 2.171 3 Q HA 0.764 5.103 4.340 -0.002 0.000 0.217 3 Q C -0.196 175.743 176.000 -0.100 0.000 0.995 3 Q CA -1.017 54.726 55.803 -0.099 0.000 0.979 3 Q CB 0.804 29.501 28.738 -0.068 0.000 1.152 3 Q HN 0.802 nan 8.270 nan 0.000 0.525 4 T N -2.744 111.755 114.554 -0.091 0.000 2.812 4 T HA 0.538 4.886 4.350 -0.002 0.000 0.294 4 T C -0.184 174.511 174.700 -0.008 0.000 1.159 4 T CA -0.946 61.118 62.100 -0.061 0.000 1.008 4 T CB 0.614 69.431 68.868 -0.086 0.000 1.289 4 T HN 0.530 nan 8.240 nan 0.000 0.514 5 I N 1.696 122.274 120.570 0.013 0.000 2.452 5 I HA 0.251 4.419 4.170 -0.002 0.000 0.287 5 I C 0.058 176.205 176.117 0.050 0.000 1.079 5 I CA -0.106 61.204 61.300 0.016 0.000 1.387 5 I CB 0.924 38.928 38.000 0.008 0.000 1.404 5 I HN 0.667 nan 8.210 nan 0.000 0.522 6 T N 6.418 120.986 114.554 0.023 0.000 3.042 6 T HA 0.227 4.576 4.350 -0.002 0.000 0.356 6 T C -0.223 174.407 174.700 -0.116 0.000 1.233 6 T CA -0.246 61.841 62.100 -0.023 0.000 1.038 6 T CB 0.754 69.624 68.868 0.003 0.000 1.089 6 T HN 0.217 nan 8.240 nan 0.000 0.531 7 V N 3.831 123.673 119.914 -0.120 0.000 2.432 7 V HA 0.778 4.896 4.120 -0.002 0.000 0.275 7 V C 0.816 176.701 176.094 -0.348 0.000 1.043 7 V CA 1.399 63.609 62.300 -0.150 0.000 0.925 7 V CB 0.633 32.442 31.823 -0.024 0.000 0.985 7 V HN 1.117 nan 8.190 nan 0.000 0.466 8 G N 4.162 112.612 108.800 -0.582 0.000 2.301 8 G HA2 0.110 4.069 3.960 -0.002 0.000 0.194 8 G HA3 0.110 4.069 3.960 -0.002 0.000 0.194 8 G C 0.047 174.351 174.900 -0.994 0.000 1.266 8 G CA 0.108 44.446 45.100 -1.271 0.000 1.210 8 G HN 1.864 nan 8.290 nan 0.000 0.524 9 S N -0.772 114.321 115.700 -1.012 0.000 3.667 9 S HA -0.085 4.384 4.470 -0.002 0.000 0.640 9 S C -0.411 173.729 174.600 -0.767 0.000 0.574 9 S CA 0.974 58.766 58.200 -0.679 0.000 1.432 9 S CB -1.245 61.689 63.200 -0.443 0.000 0.904 9 S HN 1.240 nan 8.310 nan 0.000 0.972 10 W N 3.785 124.844 121.300 -0.401 0.000 2.291 10 W HA 0.553 5.211 4.660 -0.003 0.000 0.312 10 W C 0.779 177.055 176.519 -0.405 0.000 1.061 10 W CA 0.068 57.092 57.345 -0.535 0.000 1.296 10 W CB 1.040 29.782 29.460 -1.198 0.000 1.223 10 W HN 1.067 nan 8.180 nan 0.000 0.421 11 G N 1.372 110.150 108.800 -0.038 0.000 2.534 11 G HA2 0.374 4.332 3.960 -0.002 0.000 0.142 11 G HA3 0.374 4.332 3.960 -0.002 0.000 0.142 11 G C -0.884 174.032 174.900 0.026 0.000 1.178 11 G CA -0.055 45.056 45.100 0.018 0.000 1.037 11 G HN 0.602 nan 8.290 nan 0.000 0.474 12 G N -0.745 108.070 108.800 0.025 0.000 2.818 12 G HA2 0.740 4.698 3.960 -0.002 0.000 0.286 12 G HA3 0.740 4.698 3.960 -0.002 0.000 0.286 12 G C -1.426 173.479 174.900 0.009 0.000 1.364 12 G CA -0.134 44.983 45.100 0.029 0.000 0.938 12 G HN 0.534 nan 8.290 nan 0.000 0.490 13 P HA 0.071 nan 4.420 nan 0.000 0.226 13 P C 0.963 178.274 177.300 0.018 0.000 1.153 13 P CA 0.992 64.097 63.100 0.007 0.000 0.777 13 P CB 0.506 32.213 31.700 0.012 0.000 0.794 14 G N -1.204 107.617 108.800 0.036 0.000 2.828 14 G HA2 0.587 4.546 3.960 -0.002 0.000 0.244 14 G HA3 0.587 4.546 3.960 -0.002 0.000 0.244 14 G C 0.063 174.999 174.900 0.060 0.000 1.365 14 G CA -0.096 45.031 45.100 0.045 0.000 1.041 14 G HN 0.449 nan 8.290 nan 0.000 0.560 15 G N -0.926 107.917 108.800 0.072 0.000 2.587 15 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.212 15 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.212 15 G C -0.635 174.322 174.900 0.096 0.000 1.327 15 G CA -0.132 45.026 45.100 0.097 0.000 0.898 15 G HN 0.985 nan 8.290 nan 0.000 0.551 16 N N 0.132 118.911 118.700 0.131 0.000 2.399 16 N HA 0.552 5.290 4.740 -0.002 0.000 0.284 16 N C 0.264 175.876 175.510 0.170 0.000 1.025 16 N CA -0.138 52.989 53.050 0.128 0.000 0.885 16 N CB 1.847 40.411 38.487 0.129 0.000 1.339 16 N HN 0.980 nan 8.380 nan 0.000 0.487 17 G N 1.361 110.228 108.800 0.110 0.000 2.340 17 G HA2 0.220 4.178 3.960 -0.002 0.000 0.245 17 G HA3 0.220 4.178 3.960 -0.002 0.000 0.245 17 G C -0.910 174.092 174.900 0.170 0.000 1.294 17 G CA -0.096 45.049 45.100 0.075 0.000 0.896 17 G HN 0.679 nan 8.290 nan 0.000 0.522 18 W N 2.617 123.895 121.300 -0.037 0.000 2.900 18 W HA 0.632 5.291 4.660 -0.003 0.000 0.336 18 W C -1.698 174.828 176.519 0.011 0.000 1.064 18 W CA -1.805 55.527 57.345 -0.022 0.000 1.237 18 W CB 1.674 31.019 29.460 -0.193 0.000 1.391 18 W HN 0.369 nan 8.180 nan 0.000 0.468 19 D N 3.385 123.880 120.400 0.158 0.000 2.440 19 D HA 0.197 4.835 4.640 -0.002 0.000 0.239 19 D C 0.450 176.976 176.300 0.376 0.000 1.084 19 D CA -0.224 53.849 54.000 0.121 0.000 0.843 19 D CB 1.552 42.412 40.800 0.100 0.000 1.097 19 D HN 0.741 nan 8.370 nan 0.000 0.531 20 E N 1.698 122.233 120.200 0.558 0.000 2.285 20 E HA 0.214 4.563 4.350 -0.002 0.000 0.194 20 E C 1.123 177.965 176.600 0.403 0.000 0.997 20 E CA 0.443 57.212 56.400 0.614 0.000 0.845 20 E CB 0.249 30.446 29.700 0.827 0.000 0.782 20 E HN 0.742 nan 8.360 nan 0.000 0.491 21 G N 0.227 109.204 108.800 0.296 0.000 2.472 21 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.205 21 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.205 21 G C -0.525 174.228 174.900 -0.245 0.000 1.270 21 G CA -0.387 44.673 45.100 -0.067 0.000 0.974 21 G HN 0.117 nan 8.290 nan 0.000 0.542 22 S N -0.500 114.859 115.700 -0.568 0.000 2.526 22 S HA 0.892 5.360 4.470 -0.002 0.000 0.293 22 S C -1.221 172.902 174.600 -0.795 0.000 1.092 22 S CA -0.393 57.502 58.200 -0.510 0.000 0.980 22 S CB 1.604 64.543 63.200 -0.435 0.000 1.048 22 S HN 0.675 nan 8.310 nan 0.000 0.483 23 Y N -0.425 119.719 120.300 -0.259 0.000 2.889 23 Y HA 0.360 4.908 4.550 -0.002 0.000 0.317 23 Y C 1.707 177.564 175.900 -0.072 0.000 1.414 23 Y CA -0.997 56.984 58.100 -0.198 0.000 1.091 23 Y CB 0.220 38.536 38.460 -0.239 0.000 1.358 23 Y HN 0.518 nan 8.280 nan 0.000 0.487 24 T N -0.318 114.341 114.554 0.176 0.000 2.904 24 T HA 0.359 4.708 4.350 -0.002 0.000 0.267 24 T C 0.443 175.270 174.700 0.211 0.000 1.059 24 T CA 1.272 63.465 62.100 0.156 0.000 1.137 24 T CB -0.247 68.731 68.868 0.183 0.000 0.879 24 T HN 0.930 nan 8.240 nan 0.000 0.467 25 G N -0.026 108.914 108.800 0.233 0.000 2.328 25 G HA2 0.475 4.433 3.960 -0.002 0.000 0.295 25 G HA3 0.475 4.433 3.960 -0.002 0.000 0.295 25 G C -2.046 172.959 174.900 0.176 0.000 1.413 25 G CA -1.113 44.146 45.100 0.265 0.000 0.817 25 G HN 0.102 nan 8.290 nan 0.000 0.546 26 I N 0.088 120.760 120.570 0.171 0.000 2.428 26 I HA 0.569 4.738 4.170 -0.002 0.000 0.296 26 I C 1.361 177.401 176.117 -0.128 0.000 0.985 26 I CA -0.488 60.826 61.300 0.024 0.000 1.260 26 I CB 1.962 40.017 38.000 0.091 0.000 1.389 26 I HN 0.656 nan 8.210 nan 0.000 0.484 27 R N 2.060 122.411 120.500 -0.248 0.000 2.167 27 R HA 0.286 4.625 4.340 -0.002 0.000 0.195 27 R C 0.095 176.286 176.300 -0.182 0.000 1.027 27 R CA 0.038 56.010 56.100 -0.212 0.000 1.114 27 R CB 0.470 30.608 30.300 -0.269 0.000 1.075 27 R HN 0.615 nan 8.270 nan 0.000 0.538 28 Q N 0.713 120.353 119.800 -0.266 0.000 2.315 28 Q HA 0.441 4.779 4.340 -0.002 0.000 0.273 28 Q C -1.640 174.117 176.000 -0.405 0.000 1.053 28 Q CA -0.458 55.170 55.803 -0.293 0.000 0.817 28 Q CB 2.097 30.689 28.738 -0.243 0.000 1.326 28 Q HN 0.074 nan 8.270 nan 0.000 0.423 29 I N 2.765 123.064 120.570 -0.453 0.000 2.433 29 I HA 0.371 4.539 4.170 -0.002 0.000 0.292 29 I C -0.686 175.140 176.117 -0.485 0.000 1.001 29 I CA -0.507 60.439 61.300 -0.589 0.000 1.119 29 I CB 2.006 39.574 38.000 -0.719 0.000 1.289 29 I HN 0.632 nan 8.210 nan 0.000 0.438 30 E N 8.002 127.906 120.200 -0.494 0.000 2.235 30 E HA 0.520 4.869 4.350 -0.002 0.000 0.252 30 E C -1.741 174.689 176.600 -0.283 0.000 0.886 30 E CA -0.679 55.523 56.400 -0.330 0.000 0.767 30 E CB 1.410 30.945 29.700 -0.275 0.000 1.205 30 E HN 0.542 nan 8.360 nan 0.000 0.421 31 L N 1.538 122.656 121.223 -0.175 0.000 2.301 31 L HA 0.759 5.098 4.340 -0.002 0.000 0.264 31 L C -0.480 176.427 176.870 0.060 0.000 1.016 31 L CA -0.820 54.007 54.840 -0.021 0.000 0.821 31 L CB 1.947 44.083 42.059 0.129 0.000 1.346 31 L HN 0.359 nan 8.230 nan 0.000 0.429 32 S N 0.329 116.119 115.700 0.150 0.000 2.501 32 S HA 0.870 5.339 4.470 -0.002 0.000 0.301 32 S C -0.842 173.961 174.600 0.338 0.000 1.096 32 S CA -0.430 57.879 58.200 0.181 0.000 1.063 32 S CB 1.114 64.396 63.200 0.137 0.000 1.042 32 S HN 1.065 nan 8.310 nan 0.000 0.494 33 Y N -0.694 119.689 120.300 0.139 0.000 2.705 33 Y HA 0.847 5.396 4.550 -0.002 0.000 0.332 33 Y C 0.009 175.719 175.900 -0.315 0.000 1.221 33 Y CA -0.904 57.202 58.100 0.009 0.000 1.059 33 Y CB 0.861 39.333 38.460 0.020 0.000 1.298 33 Y HN 0.745 nan 8.280 nan 0.000 0.459 34 K N 0.360 120.389 120.400 -0.619 0.000 2.877 34 K HA 0.249 4.568 4.320 -0.002 0.000 0.284 34 K C 0.091 176.508 176.600 -0.306 0.000 2.569 34 K CA 0.889 56.793 56.287 -0.637 0.000 1.382 34 K CB -0.246 31.596 32.500 -1.097 0.000 2.864 34 K HN 0.898 nan 8.250 nan 0.000 0.376 35 E N 0.461 120.409 120.200 -0.419 0.000 2.476 35 E HA 0.522 4.871 4.350 -0.002 0.000 0.199 35 E C 0.105 176.450 176.600 -0.426 0.000 1.021 35 E CA 0.444 56.640 56.400 -0.340 0.000 0.907 35 E CB 1.552 31.048 29.700 -0.340 0.000 0.974 35 E HN 0.505 nan 8.360 nan 0.000 0.489 36 A N 0.307 122.937 122.820 -0.316 0.000 2.567 36 A HA 0.623 4.941 4.320 -0.002 0.000 0.289 36 A C -1.335 176.323 177.584 0.122 0.000 1.177 36 A CA -0.739 51.239 52.037 -0.098 0.000 0.694 36 A CB 1.069 20.036 19.000 -0.056 0.000 1.292 36 A HN 0.009 nan 8.150 nan 0.000 0.425 37 I N 1.012 121.718 120.570 0.228 0.000 2.385 37 I HA 0.433 4.602 4.170 -0.002 0.000 0.294 37 I C 1.161 177.502 176.117 0.374 0.000 0.988 37 I CA 0.523 62.013 61.300 0.317 0.000 1.265 37 I CB 0.941 39.112 38.000 0.286 0.000 1.388 37 I HN 0.868 nan 8.210 nan 0.000 0.480 38 G N 4.537 113.585 108.800 0.414 0.000 2.797 38 G HA2 0.061 4.020 3.960 -0.002 0.000 0.211 38 G HA3 0.061 4.020 3.960 -0.002 0.000 0.211 38 G C 0.256 175.273 174.900 0.195 0.000 1.236 38 G CA 0.130 45.397 45.100 0.278 0.000 0.833 38 G HN 0.523 nan 8.290 nan 0.000 0.624 39 S N -0.122 115.681 115.700 0.171 0.000 2.586 39 S HA 0.651 5.120 4.470 -0.002 0.000 0.274 39 S C -1.503 173.216 174.600 0.197 0.000 1.281 39 S CA -0.210 58.058 58.200 0.113 0.000 1.035 39 S CB 1.393 64.612 63.200 0.031 0.000 0.962 39 S HN 0.266 nan 8.310 nan 0.000 0.512 40 F N 2.385 122.305 119.950 -0.050 0.000 2.653 40 F HA 0.504 5.030 4.527 -0.003 0.000 0.327 40 F C -0.503 175.222 175.800 -0.126 0.000 1.195 40 F CA -0.182 57.787 58.000 -0.052 0.000 0.993 40 F CB 1.245 40.271 39.000 0.044 0.000 1.259 40 F HN 0.579 nan 8.300 nan 0.000 0.478 41 S N 5.540 120.939 115.700 -0.502 0.000 2.541 41 S HA 0.868 5.337 4.470 -0.002 0.000 0.271 41 S C -2.044 172.209 174.600 -0.579 0.000 1.133 41 S CA -0.568 57.385 58.200 -0.412 0.000 0.876 41 S CB 1.620 64.622 63.200 -0.330 0.000 1.105 41 S HN 1.263 nan 8.310 nan 0.000 0.470 42 V N 2.976 122.599 119.914 -0.484 0.000 2.962 42 V HA 0.693 4.812 4.120 -0.002 0.000 0.313 42 V C -1.569 174.176 176.094 -0.581 0.000 1.099 42 V CA -1.198 60.724 62.300 -0.631 0.000 0.971 42 V CB 1.838 33.180 31.823 -0.802 0.000 1.028 42 V HN 1.007 nan 8.190 nan 0.000 0.430 43 I N 6.288 126.523 120.570 -0.558 0.000 2.388 43 I HA 0.362 4.530 4.170 -0.002 0.000 0.281 43 I C -0.812 175.046 176.117 -0.433 0.000 1.046 43 I CA -0.320 60.739 61.300 -0.402 0.000 1.187 43 I CB 0.885 38.713 38.000 -0.286 0.000 1.351 43 I HN 0.656 nan 8.210 nan 0.000 0.472 44 Y N 3.397 123.555 120.300 -0.238 0.000 2.260 44 Y HA 0.139 4.687 4.550 -0.002 0.000 0.339 44 Y C 0.617 176.378 175.900 -0.233 0.000 1.317 44 Y CA -0.194 57.744 58.100 -0.271 0.000 1.514 44 Y CB 0.496 38.614 38.460 -0.570 0.000 1.382 44 Y HN 0.476 nan 8.280 nan 0.000 0.581 45 D N 0.608 120.961 120.400 -0.078 0.000 2.256 45 D HA 0.354 4.992 4.640 -0.002 0.000 0.240 45 D C -1.733 174.597 176.300 0.050 0.000 1.062 45 D CA -0.483 53.394 54.000 -0.206 0.000 0.832 45 D CB 0.814 41.190 40.800 -0.706 0.000 1.135 45 D HN 0.300 nan 8.370 nan 0.000 0.484 46 L N 4.428 125.711 121.223 0.101 0.000 2.356 46 L HA 0.458 4.797 4.340 -0.002 0.000 0.264 46 L C -0.481 176.440 176.870 0.085 0.000 1.029 46 L CA -0.215 54.691 54.840 0.110 0.000 0.897 46 L CB -0.491 41.608 42.059 0.068 0.000 1.256 46 L HN 0.717 nan 8.230 nan 0.000 0.444 47 N N 3.587 122.345 118.700 0.097 0.000 2.747 47 N HA -0.190 4.548 4.740 -0.002 0.000 0.249 47 N C 0.901 176.478 175.510 0.113 0.000 1.107 47 N CA 0.878 53.983 53.050 0.091 0.000 0.707 47 N CB -1.091 37.424 38.487 0.047 0.000 1.054 47 N HN 1.093 nan 8.380 nan 0.000 0.555 48 G N -1.957 106.942 108.800 0.166 0.000 2.259 48 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.217 48 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.217 48 G C -0.411 174.573 174.900 0.140 0.000 1.001 48 G CA 0.205 45.410 45.100 0.174 0.000 0.627 48 G HN 0.406 nan 8.290 nan 0.000 0.501 49 D N 1.352 121.816 120.400 0.106 0.000 2.299 49 D HA 0.619 5.258 4.640 -0.002 0.000 0.243 49 D C -2.581 173.763 176.300 0.073 0.000 0.982 49 D CA -1.498 52.555 54.000 0.088 0.000 0.924 49 D CB 2.047 42.903 40.800 0.093 0.000 1.238 49 D HN 0.046 nan 8.370 nan 0.000 0.484 50 P HA 0.287 nan 4.420 nan 0.000 0.279 50 P C -0.949 176.425 177.300 0.124 0.000 1.239 50 P CA -0.357 62.758 63.100 0.024 0.000 0.789 50 P CB 0.412 32.098 31.700 -0.023 0.000 0.933 51 F N 1.885 121.800 119.950 -0.057 0.000 2.518 51 F HA 0.375 4.901 4.527 -0.002 0.000 0.323 51 F C -0.403 175.360 175.800 -0.061 0.000 1.129 51 F CA -0.525 57.462 58.000 -0.022 0.000 0.920 51 F CB 1.384 40.400 39.000 0.028 0.000 1.160 51 F HN 0.096 nan 8.300 nan 0.000 0.440 52 S N 4.429 119.758 115.700 -0.617 0.000 2.400 52 S HA 0.452 4.920 4.470 -0.002 0.000 0.295 52 S C 0.577 174.899 174.600 -0.463 0.000 1.113 52 S CA -0.452 57.474 58.200 -0.457 0.000 1.064 52 S CB 0.420 63.399 63.200 -0.369 0.000 0.990 52 S HN 0.977 nan 8.310 nan 0.000 0.502 53 G N 4.164 112.870 108.800 -0.157 0.000 2.664 53 G HA2 0.322 4.280 3.960 -0.002 0.000 0.242 53 G HA3 0.322 4.280 3.960 -0.002 0.000 0.242 53 G C -2.689 172.197 174.900 -0.022 0.000 1.225 53 G CA -1.089 44.090 45.100 0.132 0.000 0.849 53 G HN 0.345 nan 8.290 nan 0.000 0.581 54 P HA 0.135 nan 4.420 nan 0.000 0.270 54 P C -0.336 176.687 177.300 -0.463 0.000 1.223 54 P CA -0.061 62.959 63.100 -0.133 0.000 0.785 54 P CB 0.513 32.228 31.700 0.026 0.000 0.923 55 K N 1.780 121.829 120.400 -0.584 0.000 2.098 55 K HA 0.338 4.656 4.320 -0.002 0.000 0.258 55 K C 0.059 176.009 176.600 -1.083 0.000 0.973 55 K CA -0.231 55.658 56.287 -0.664 0.000 0.898 55 K CB 0.654 32.937 32.500 -0.362 0.000 1.057 55 K HN 0.568 nan 8.250 nan 0.000 0.447 56 H N 0.410 119.277 119.070 -0.338 0.000 2.386 56 H HA 0.095 4.650 4.556 -0.003 0.000 0.232 56 H C -0.199 175.001 175.328 -0.213 0.000 1.416 56 H CA -0.403 55.405 56.048 -0.399 0.000 1.285 56 H CB 0.621 29.840 29.762 -0.905 0.000 1.625 56 H HN 0.475 nan 8.280 nan 0.000 0.521 57 T N 0.776 115.250 114.554 -0.133 0.000 2.901 57 T HA 0.153 4.502 4.350 -0.002 0.000 0.301 57 T C 0.560 175.232 174.700 -0.047 0.000 1.012 57 T CA -0.068 61.982 62.100 -0.084 0.000 1.135 57 T CB 0.883 69.687 68.868 -0.107 0.000 0.936 57 T HN 0.425 nan 8.240 nan 0.000 0.539 58 S N 2.994 118.670 115.700 -0.039 0.000 2.654 58 S HA 0.390 4.859 4.470 -0.002 0.000 0.283 58 S C 1.108 175.653 174.600 -0.092 0.000 1.180 58 S CA -0.742 57.424 58.200 -0.057 0.000 1.021 58 S CB 1.168 64.324 63.200 -0.073 0.000 1.018 58 S HN 0.874 nan 8.310 nan 0.000 0.532 59 K N 1.607 121.945 120.400 -0.103 0.000 2.211 59 K HA 0.205 4.524 4.320 -0.002 0.000 0.201 59 K C 0.087 176.593 176.600 -0.157 0.000 1.052 59 K CA 0.150 56.376 56.287 -0.102 0.000 0.973 59 K CB -0.040 32.415 32.500 -0.075 0.000 0.766 59 K HN 0.517 nan 8.250 nan 0.000 0.466 60 L N 3.205 124.266 121.223 -0.270 0.000 2.601 60 L HA -0.002 4.337 4.340 -0.002 0.000 0.277 60 L C -2.158 174.480 176.870 -0.385 0.000 1.219 60 L CA -0.550 54.022 54.840 -0.448 0.000 0.915 60 L CB -0.320 41.147 42.059 -0.988 0.000 1.160 60 L HN -0.026 nan 8.230 nan 0.000 0.494 61 P HA 0.105 nan 4.420 nan 0.000 0.244 61 P C -0.620 176.763 177.300 0.138 0.000 1.723 61 P CA 0.195 63.285 63.100 -0.017 0.000 1.110 61 P CB -0.177 31.530 31.700 0.012 0.000 1.972 62 Y N 1.000 121.267 120.300 -0.056 0.000 2.458 62 Y HA 0.499 5.047 4.550 -0.003 0.000 0.322 62 Y C 1.388 177.160 175.900 -0.213 0.000 1.259 62 Y CA -1.974 56.057 58.100 -0.115 0.000 1.302 62 Y CB 0.307 38.722 38.460 -0.075 0.000 1.314 62 Y HN -0.061 nan 8.280 nan 0.000 0.509 63 K N 1.399 121.612 120.400 -0.312 0.000 2.401 63 K HA 0.239 4.557 4.320 -0.002 0.000 0.278 63 K C -0.368 176.019 176.600 -0.356 0.000 1.018 63 K CA -0.324 55.684 56.287 -0.465 0.000 0.981 63 K CB -0.393 31.603 32.500 -0.840 0.000 0.933 63 K HN 0.655 nan 8.250 nan 0.000 0.477 64 N N -0.080 118.559 118.700 -0.103 0.000 2.417 64 N HA 0.669 5.407 4.740 -0.002 0.000 0.300 64 N C -0.869 174.675 175.510 0.057 0.000 1.102 64 N CA -0.531 52.519 53.050 0.000 0.000 0.886 64 N CB 1.847 40.325 38.487 -0.016 0.000 1.203 64 N HN 0.532 nan 8.380 nan 0.000 0.496 65 V N -0.849 119.071 119.914 0.010 0.000 3.078 65 V HA 0.633 4.752 4.120 -0.002 0.000 0.311 65 V C -0.586 175.449 176.094 -0.099 0.000 1.138 65 V CA -0.981 61.287 62.300 -0.053 0.000 1.007 65 V CB 2.224 33.882 31.823 -0.276 0.000 1.045 65 V HN 0.455 nan 8.190 nan 0.000 0.432 66 K N 1.884 122.239 120.400 -0.074 0.000 2.578 66 K HA 0.675 4.994 4.320 -0.002 0.000 0.250 66 K C -1.535 175.002 176.600 -0.106 0.000 0.955 66 K CA -0.442 55.778 56.287 -0.112 0.000 0.825 66 K CB 1.830 34.282 32.500 -0.080 0.000 1.151 66 K HN 0.722 nan 8.250 nan 0.000 0.432 67 I N 2.896 123.329 120.570 -0.228 0.000 2.315 67 I HA 0.217 4.385 4.170 -0.002 0.000 0.291 67 I C 0.392 176.286 176.117 -0.373 0.000 1.006 67 I CA -0.190 60.868 61.300 -0.403 0.000 1.265 67 I CB 1.589 39.179 38.000 -0.685 0.000 1.387 67 I HN 0.662 nan 8.210 nan 0.000 0.475 68 E N 8.024 128.080 120.200 -0.240 0.000 2.400 68 E HA 0.390 4.739 4.350 -0.002 0.000 0.232 68 E C -0.556 176.003 176.600 -0.068 0.000 0.988 68 E CA -0.773 55.550 56.400 -0.129 0.000 0.823 68 E CB 0.509 30.191 29.700 -0.031 0.000 1.246 68 E HN 0.387 nan 8.360 nan 0.000 0.441 69 L N 0.858 122.019 121.223 -0.105 0.000 2.506 69 L HA 0.326 4.664 4.340 -0.002 0.000 0.281 69 L C 1.250 178.183 176.870 0.105 0.000 1.228 69 L CA 0.152 55.010 54.840 0.029 0.000 0.850 69 L CB -0.162 41.933 42.059 0.060 0.000 1.110 69 L HN 0.635 nan 8.230 nan 0.000 0.496 70 K N 4.277 124.757 120.400 0.134 0.000 2.219 70 K HA 0.169 4.488 4.320 -0.002 0.000 0.280 70 K C 0.099 176.811 176.600 0.187 0.000 1.104 70 K CA -0.435 55.932 56.287 0.133 0.000 0.925 70 K CB -0.611 31.947 32.500 0.098 0.000 1.261 70 K HN 0.409 nan 8.250 nan 0.000 0.445 71 F N 5.146 125.134 119.950 0.062 0.000 2.583 71 F HA -0.040 4.486 4.527 -0.003 0.000 0.270 71 F C -0.605 175.263 175.800 0.115 0.000 1.167 71 F CA 0.492 58.545 58.000 0.089 0.000 1.285 71 F CB 0.060 39.102 39.000 0.069 0.000 1.288 71 F HN 0.611 nan 8.300 nan 0.000 0.539 72 P HA -0.386 nan 4.420 nan 0.000 0.260 72 P C 0.798 178.041 177.300 -0.095 0.000 0.769 72 P CA 2.702 65.440 63.100 -0.604 0.000 1.028 72 P CB -0.858 30.583 31.700 -0.430 0.000 0.818 73 D N 0.459 120.844 120.400 -0.024 0.000 2.218 73 D HA -0.091 4.548 4.640 -0.002 0.000 0.204 73 D C 1.167 177.500 176.300 0.055 0.000 0.976 73 D CA 1.072 55.101 54.000 0.048 0.000 0.853 73 D CB -0.037 40.773 40.800 0.016 0.000 0.939 73 D HN 0.518 nan 8.370 nan 0.000 0.481 74 E N -0.416 119.840 120.200 0.093 0.000 2.187 74 E HA 0.413 4.762 4.350 -0.002 0.000 0.268 74 E C -1.233 175.465 176.600 0.164 0.000 0.896 74 E CA -0.640 55.768 56.400 0.014 0.000 0.766 74 E CB 1.188 30.923 29.700 0.058 0.000 1.142 74 E HN -0.111 nan 8.360 nan 0.000 0.408 75 F N 1.707 121.738 119.950 0.135 0.000 2.631 75 F HA 0.453 4.979 4.527 -0.002 0.000 0.308 75 F C -1.368 174.526 175.800 0.157 0.000 1.097 75 F CA -1.508 56.585 58.000 0.155 0.000 0.952 75 F CB 0.457 39.549 39.000 0.152 0.000 1.307 75 F HN 0.111 nan 8.300 nan 0.000 0.450 76 L N 2.046 123.464 121.223 0.325 0.000 2.467 76 L HA 0.183 4.522 4.340 -0.002 0.000 0.270 76 L C 1.080 178.118 176.870 0.280 0.000 1.205 76 L CA 0.409 55.413 54.840 0.274 0.000 0.828 76 L CB 0.500 42.765 42.059 0.344 0.000 1.101 76 L HN 1.069 nan 8.230 nan 0.000 0.479 77 E N -0.396 119.922 120.200 0.197 0.000 2.630 77 E HA 0.213 4.561 4.350 -0.002 0.000 0.218 77 E C -0.089 176.602 176.600 0.153 0.000 0.977 77 E CA -0.237 56.269 56.400 0.177 0.000 1.038 77 E CB 0.904 30.661 29.700 0.095 0.000 1.051 77 E HN 0.401 nan 8.360 nan 0.000 0.487 78 S N 0.055 115.860 115.700 0.176 0.000 2.579 78 S HA 0.399 4.867 4.470 -0.002 0.000 0.290 78 S C -1.763 172.931 174.600 0.157 0.000 1.123 78 S CA -0.596 57.677 58.200 0.122 0.000 0.894 78 S CB 1.716 64.958 63.200 0.070 0.000 1.095 78 S HN 0.096 nan 8.310 nan 0.000 0.450 79 V N 3.779 123.745 119.914 0.086 0.000 2.709 79 V HA 0.937 5.055 4.120 -0.002 0.000 0.308 79 V C -0.087 175.911 176.094 -0.160 0.000 1.062 79 V CA -0.296 62.038 62.300 0.056 0.000 0.901 79 V CB 1.573 33.559 31.823 0.272 0.000 1.003 79 V HN 1.146 nan 8.190 nan 0.000 0.425 80 S N 1.640 117.141 115.700 -0.332 0.000 2.688 80 S HA 0.976 5.444 4.470 -0.002 0.000 0.275 80 S C -0.308 173.755 174.600 -0.896 0.000 1.175 80 S CA -0.303 57.529 58.200 -0.614 0.000 0.818 80 S CB 2.099 65.039 63.200 -0.433 0.000 1.157 80 S HN 2.263 nan 8.310 nan 0.000 0.482 81 G N 0.928 108.953 108.800 -1.292 0.000 2.315 81 G HA2 0.319 4.277 3.960 -0.002 0.000 0.197 81 G HA3 0.319 4.277 3.960 -0.002 0.000 0.197 81 G C -0.754 173.800 174.900 -0.578 0.000 2.750 81 G CA -0.847 43.732 45.100 -0.868 0.000 0.960 81 G HN 0.597 nan 8.290 nan 0.000 0.557 82 Y N 1.088 121.184 120.300 -0.339 0.000 2.527 82 Y HA 0.677 5.225 4.550 -0.002 0.000 0.461 82 Y C 1.542 177.511 175.900 0.114 0.000 1.330 82 Y CA 0.215 58.241 58.100 -0.124 0.000 2.062 82 Y CB -0.181 38.261 38.460 -0.029 0.000 1.757 82 Y HN 0.401 nan 8.280 nan 0.000 0.696 83 T N -1.261 113.504 114.554 0.353 0.000 2.885 83 T HA 0.644 4.993 4.350 -0.002 0.000 0.322 83 T C -0.536 174.292 174.700 0.214 0.000 1.387 83 T CA -0.315 61.970 62.100 0.308 0.000 1.041 83 T CB 1.988 71.055 68.868 0.333 0.000 1.287 83 T HN 1.064 nan 8.240 nan 0.000 0.491 84 G N 2.019 110.918 108.800 0.165 0.000 2.321 84 G HA2 0.513 4.471 3.960 -0.002 0.000 0.298 84 G HA3 0.513 4.471 3.960 -0.002 0.000 0.298 84 G C -3.385 171.594 174.900 0.132 0.000 1.385 84 G CA -0.825 44.355 45.100 0.133 0.000 0.856 84 G HN 0.584 nan 8.290 nan 0.000 0.584 85 P HA 0.468 nan 4.420 nan 0.000 0.288 85 P C -0.973 176.489 177.300 0.269 0.000 1.291 85 P CA -0.125 63.081 63.100 0.176 0.000 0.766 85 P CB 0.816 32.601 31.700 0.141 0.000 1.242 86 F N -0.239 119.753 119.950 0.070 0.000 3.167 86 F HA 0.220 4.746 4.527 -0.002 0.000 0.389 86 F C -0.726 175.110 175.800 0.060 0.000 1.233 86 F CA -1.133 56.909 58.000 0.070 0.000 1.238 86 F CB -0.231 38.824 39.000 0.092 0.000 1.971 86 F HN 0.010 nan 8.300 nan 0.000 0.651 87 S N 3.419 119.215 115.700 0.160 0.000 2.437 87 S HA 0.597 5.066 4.470 -0.002 0.000 0.304 87 S C 0.822 175.321 174.600 -0.169 0.000 1.167 87 S CA 0.718 58.915 58.200 -0.006 0.000 1.106 87 S CB 0.636 63.858 63.200 0.036 0.000 1.099 87 S HN 0.834 nan 8.310 nan 0.000 0.524 88 A N 2.070 124.664 122.820 -0.377 0.000 2.571 88 A HA 0.287 4.605 4.320 -0.002 0.000 0.194 88 A C 1.353 178.682 177.584 -0.424 0.000 1.772 88 A CA 0.274 52.032 52.037 -0.464 0.000 1.517 88 A CB -0.934 17.564 19.000 -0.836 0.000 1.337 88 A HN 0.981 nan 8.150 nan 0.000 0.362 89 L N -0.433 120.461 121.223 -0.549 0.000 2.599 89 L HA 0.682 5.021 4.340 -0.002 0.000 0.230 89 L C 1.873 178.667 176.870 -0.127 0.000 1.141 89 L CA 1.622 56.310 54.840 -0.253 0.000 0.877 89 L CB -1.986 39.989 42.059 -0.139 0.000 1.009 89 L HN 2.297 nan 8.230 nan 0.000 0.447 90 A N -0.796 121.947 122.820 -0.127 0.000 2.799 90 A HA -0.186 4.132 4.320 -0.002 0.000 0.287 90 A C 0.923 178.499 177.584 -0.013 0.000 1.484 90 A CA 1.097 53.101 52.037 -0.054 0.000 0.813 90 A CB -2.490 16.484 19.000 -0.044 0.000 1.009 90 A HN 1.932 nan 8.150 nan 0.000 0.545 91 T N -0.741 113.819 114.554 0.010 0.000 2.743 91 T HA 0.568 4.917 4.350 -0.002 0.000 0.292 91 T C -0.739 174.001 174.700 0.066 0.000 0.972 91 T CA -1.303 60.826 62.100 0.049 0.000 0.967 91 T CB 0.981 69.897 68.868 0.080 0.000 0.926 91 T HN 0.175 nan 8.240 nan 0.000 0.459 92 P HA 0.051 nan 4.420 nan 0.000 0.220 92 P C 0.843 178.184 177.300 0.068 0.000 1.152 92 P CA 0.488 63.622 63.100 0.056 0.000 0.812 92 P CB -0.261 31.464 31.700 0.041 0.000 0.792 93 T N 0.734 115.331 114.554 0.070 0.000 2.932 93 T HA 0.167 4.516 4.350 -0.002 0.000 0.312 93 T C -2.379 172.378 174.700 0.094 0.000 1.071 93 T CA -1.371 60.773 62.100 0.073 0.000 1.128 93 T CB -0.234 68.674 68.868 0.067 0.000 0.984 93 T HN -0.149 nan 8.240 nan 0.000 0.549 94 P HA 0.385 nan 4.420 nan 0.000 0.269 94 P C -0.961 176.411 177.300 0.120 0.000 1.215 94 P CA -0.372 62.790 63.100 0.105 0.000 0.780 94 P CB 0.614 32.369 31.700 0.092 0.000 0.898 95 V N 0.996 120.995 119.914 0.141 0.000 3.188 95 V HA 0.244 4.363 4.120 -0.002 0.000 0.305 95 V C -0.443 175.752 176.094 0.167 0.000 1.232 95 V CA -0.963 61.429 62.300 0.154 0.000 1.043 95 V CB 2.675 34.608 31.823 0.183 0.000 1.068 95 V HN 0.390 nan 8.190 nan 0.000 0.439 96 V N 2.374 122.397 119.914 0.181 0.000 2.338 96 V HA 0.423 4.541 4.120 -0.002 0.000 0.255 96 V C 1.228 177.419 176.094 0.162 0.000 1.082 96 V CA -0.137 62.295 62.300 0.220 0.000 0.951 96 V CB 0.407 32.385 31.823 0.260 0.000 1.102 96 V HN 0.822 nan 8.190 nan 0.000 0.489 97 R N 2.725 123.294 120.500 0.114 0.000 2.115 97 R HA 0.107 4.445 4.340 -0.002 0.000 0.230 97 R C 1.080 177.388 176.300 0.014 0.000 1.111 97 R CA 1.106 57.206 56.100 0.000 0.000 0.976 97 R CB -0.317 29.954 30.300 -0.047 0.000 0.870 97 R HN 0.738 nan 8.270 nan 0.000 0.445 98 S N -1.310 114.436 115.700 0.078 0.000 2.851 98 S HA 0.697 5.165 4.470 -0.002 0.000 0.313 98 S C -1.810 172.825 174.600 0.058 0.000 1.163 98 S CA -0.644 57.588 58.200 0.053 0.000 0.850 98 S CB 1.035 64.253 63.200 0.030 0.000 1.245 98 S HN 0.047 nan 8.310 nan 0.000 0.558 99 L N 2.005 123.214 121.223 -0.023 0.000 4.174 99 L HA 0.288 4.627 4.340 -0.002 0.000 0.227 99 L C -0.611 176.084 176.870 -0.291 0.000 1.047 99 L CA 0.255 55.016 54.840 -0.131 0.000 1.420 99 L CB 0.582 42.680 42.059 0.064 0.000 1.865 99 L HN 0.749 nan 8.230 nan 0.000 0.732 100 T N 1.362 115.679 114.554 -0.397 0.000 2.928 100 T HA 0.761 5.110 4.350 -0.002 0.000 0.284 100 T C -0.597 173.775 174.700 -0.547 0.000 1.008 100 T CA -0.054 61.820 62.100 -0.377 0.000 1.057 100 T CB 0.674 69.395 68.868 -0.244 0.000 1.018 100 T HN 0.237 nan 8.240 nan 0.000 0.493 101 F N 2.414 122.448 119.950 0.140 0.000 2.500 101 F HA 0.519 5.044 4.527 -0.003 0.000 0.349 101 F C 0.492 176.432 175.800 0.234 0.000 1.127 101 F CA -1.027 57.103 58.000 0.217 0.000 0.998 101 F CB 1.795 40.961 39.000 0.277 0.000 1.237 101 F HN 0.522 nan 8.300 nan 0.000 0.439 102 K N 0.956 121.532 120.400 0.293 0.000 2.090 102 K HA 0.702 5.020 4.320 -0.002 0.000 0.250 102 K C -0.152 176.593 176.600 0.243 0.000 1.004 102 K CA -0.212 56.197 56.287 0.203 0.000 0.919 102 K CB 1.161 33.721 32.500 0.099 0.000 1.045 102 K HN 0.570 nan 8.250 nan 0.000 0.471 103 T N 0.146 114.797 114.554 0.161 0.000 2.906 103 T HA 0.120 4.469 4.350 -0.002 0.000 0.295 103 T C 0.630 175.324 174.700 -0.009 0.000 1.075 103 T CA -0.757 61.413 62.100 0.116 0.000 1.005 103 T CB 1.086 70.075 68.868 0.202 0.000 1.136 103 T HN 0.808 nan 8.240 nan 0.000 0.498 104 N N 1.072 119.680 118.700 -0.153 0.000 2.331 104 N HA -0.046 4.693 4.740 -0.002 0.000 0.180 104 N C 1.252 176.670 175.510 -0.154 0.000 1.019 104 N CA 0.763 53.678 53.050 -0.224 0.000 0.881 104 N CB 0.077 38.228 38.487 -0.561 0.000 0.972 104 N HN 0.116 nan 8.380 nan 0.000 0.435 105 K N -0.534 119.792 120.400 -0.124 0.000 2.525 105 K HA 0.207 4.526 4.320 -0.002 0.000 0.192 105 K C 1.078 177.654 176.600 -0.040 0.000 1.029 105 K CA 0.591 56.837 56.287 -0.068 0.000 1.029 105 K CB -0.167 32.310 32.500 -0.038 0.000 0.814 105 K HN 0.501 nan 8.250 nan 0.000 0.503 106 G N 0.447 109.226 108.800 -0.035 0.000 2.659 106 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.212 106 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.212 106 G C -0.340 174.532 174.900 -0.047 0.000 1.226 106 G CA -0.188 44.892 45.100 -0.035 0.000 0.739 106 G HN 0.315 nan 8.290 nan 0.000 0.528 107 R N 2.015 122.477 120.500 -0.063 0.000 2.584 107 R HA 0.275 4.613 4.340 -0.002 0.000 0.315 107 R C 0.299 176.483 176.300 -0.194 0.000 0.863 107 R CA 1.200 57.197 56.100 -0.171 0.000 1.139 107 R CB -0.078 30.126 30.300 -0.161 0.000 0.880 107 R HN 0.450 nan 8.270 nan 0.000 0.413 108 T N 2.996 117.393 114.554 -0.262 0.000 2.779 108 T HA 0.337 4.685 4.350 -0.002 0.000 0.280 108 T C -0.350 174.168 174.700 -0.303 0.000 0.987 108 T CA -0.788 61.228 62.100 -0.141 0.000 0.966 108 T CB 0.432 69.251 68.868 -0.083 0.000 0.933 108 T HN 0.368 nan 8.240 nan 0.000 0.442 109 F N 4.339 124.329 119.950 0.066 0.000 2.652 109 F HA 0.393 4.918 4.527 -0.003 0.000 0.352 109 F C 1.817 177.489 175.800 -0.212 0.000 1.259 109 F CA -0.363 57.682 58.000 0.075 0.000 1.249 109 F CB -0.361 38.816 39.000 0.295 0.000 1.628 109 F HN 0.925 nan 8.300 nan 0.000 0.654 110 G N 4.109 112.747 108.800 -0.271 0.000 2.884 110 G HA2 -0.177 3.781 3.960 -0.002 0.000 0.247 110 G HA3 -0.177 3.781 3.960 -0.002 0.000 0.247 110 G C -2.261 172.150 174.900 -0.814 0.000 0.585 110 G CA -1.168 43.662 45.100 -0.450 0.000 1.101 110 G HN 0.340 nan 8.290 nan 0.000 0.283 111 P HA -0.043 nan 4.420 nan 0.000 0.261 111 P C -0.983 175.984 177.300 -0.554 0.000 1.165 111 P CA 0.744 63.580 63.100 -0.439 0.000 0.759 111 P CB 0.172 31.732 31.700 -0.234 0.000 0.772 112 Y N 1.827 121.984 120.300 -0.238 0.000 2.331 112 Y HA 0.589 5.138 4.550 -0.003 0.000 0.334 112 Y C 1.108 176.858 175.900 -0.250 0.000 0.960 112 Y CA -0.134 57.673 58.100 -0.488 0.000 1.130 112 Y CB 1.658 39.838 38.460 -0.466 0.000 1.164 112 Y HN 0.867 nan 8.280 nan 0.000 0.458 113 G N 2.425 111.224 108.800 -0.003 0.000 2.663 113 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.686 113 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.686 113 G C -1.302 173.557 174.900 -0.069 0.000 1.246 113 G CA -0.952 44.164 45.100 0.026 0.000 0.795 113 G HN 0.891 nan 8.290 nan 0.000 0.627 114 D N -0.267 120.057 120.400 -0.126 0.000 2.317 114 D HA 0.443 5.082 4.640 -0.002 0.000 0.252 114 D C 0.635 176.769 176.300 -0.277 0.000 1.174 114 D CA -0.564 53.330 54.000 -0.177 0.000 0.866 114 D CB 1.461 42.171 40.800 -0.149 0.000 1.127 114 D HN 0.552 nan 8.370 nan 0.000 0.467 115 E N 1.256 121.226 120.200 -0.383 0.000 3.683 115 E HA -0.149 4.199 4.350 -0.002 0.000 0.238 115 E C -0.553 175.483 176.600 -0.940 0.000 1.382 115 E CA 0.470 56.373 56.400 -0.829 0.000 1.291 115 E CB -0.279 29.038 29.700 -0.640 0.000 1.188 115 E HN 0.522 nan 8.360 nan 0.000 0.415 116 E N -0.601 119.273 120.200 -0.542 0.000 2.183 116 E HA 0.558 4.906 4.350 -0.002 0.000 0.271 116 E C 0.087 176.591 176.600 -0.160 0.000 0.919 116 E CA -0.097 56.110 56.400 -0.321 0.000 0.781 116 E CB 1.036 30.629 29.700 -0.179 0.000 1.140 116 E HN 0.298 nan 8.360 nan 0.000 0.402 117 G N 1.539 110.333 108.800 -0.010 0.000 2.298 117 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.309 117 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.309 117 G C -0.706 174.360 174.900 0.277 0.000 1.279 117 G CA -0.373 44.812 45.100 0.141 0.000 1.042 117 G HN 0.559 nan 8.290 nan 0.000 0.480 118 T N -0.994 113.720 114.554 0.268 0.000 2.767 118 T HA 0.550 4.898 4.350 -0.002 0.000 0.284 118 T C -0.215 174.596 174.700 0.185 0.000 0.973 118 T CA -0.289 61.951 62.100 0.234 0.000 0.996 118 T CB 0.865 69.834 68.868 0.168 0.000 0.927 118 T HN 1.220 nan 8.240 nan 0.000 0.456 119 Y N 6.288 126.476 120.300 -0.187 0.000 2.526 119 Y HA 0.433 4.981 4.550 -0.002 0.000 0.330 119 Y C -0.527 175.173 175.900 -0.334 0.000 1.156 119 Y CA -1.237 56.500 58.100 -0.604 0.000 1.419 119 Y CB -0.035 38.060 38.460 -0.607 0.000 1.250 119 Y HN 0.645 nan 8.280 nan 0.000 0.540 120 F N 3.963 123.455 119.950 -0.763 0.000 2.551 120 F HA 0.640 5.165 4.527 -0.002 0.000 0.316 120 F C -1.319 173.743 175.800 -1.230 0.000 1.089 120 F CA -1.375 56.075 58.000 -0.917 0.000 0.915 120 F CB 1.520 39.951 39.000 -0.947 0.000 1.186 120 F HN 0.430 nan 8.300 nan 0.000 0.456 121 N N 2.515 120.685 118.700 -0.884 0.000 2.308 121 N HA 0.659 5.398 4.740 -0.002 0.000 0.283 121 N C -2.456 172.762 175.510 -0.487 0.000 1.105 121 N CA -0.667 51.925 53.050 -0.763 0.000 0.840 121 N CB 2.272 40.248 38.487 -0.852 0.000 1.633 121 N HN 0.990 nan 8.380 nan 0.000 0.476 122 L N 3.054 124.086 121.223 -0.318 0.000 2.563 122 L HA 0.634 4.972 4.340 -0.002 0.000 0.259 122 L C -2.873 173.980 176.870 -0.028 0.000 1.034 122 L CA -1.164 53.586 54.840 -0.149 0.000 0.899 122 L CB 1.804 43.783 42.059 -0.133 0.000 1.159 122 L HN 0.484 nan 8.230 nan 0.000 0.456 123 P HA 0.399 nan 4.420 nan 0.000 0.290 123 P C -0.943 176.397 177.300 0.066 0.000 1.276 123 P CA -0.218 62.902 63.100 0.033 0.000 0.808 123 P CB 1.050 32.761 31.700 0.017 0.000 0.966 124 I N 2.969 123.598 120.570 0.097 0.000 2.330 124 I HA 0.231 4.400 4.170 -0.002 0.000 0.286 124 I C 1.094 177.276 176.117 0.108 0.000 1.025 124 I CA -0.186 61.181 61.300 0.112 0.000 1.197 124 I CB 1.005 39.097 38.000 0.152 0.000 1.358 124 I HN 0.439 nan 8.210 nan 0.000 0.467 125 E N 3.488 123.737 120.200 0.083 0.000 2.299 125 E HA -0.046 4.302 4.350 -0.002 0.000 0.193 125 E C 0.134 176.785 176.600 0.085 0.000 0.998 125 E CA 0.613 57.060 56.400 0.077 0.000 0.851 125 E CB 0.348 30.081 29.700 0.055 0.000 0.795 125 E HN 0.563 nan 8.360 nan 0.000 0.492 126 N N -0.804 117.943 118.700 0.079 0.000 2.537 126 N HA 0.343 5.081 4.740 -0.002 0.000 0.281 126 N C -0.948 174.592 175.510 0.050 0.000 1.097 126 N CA 0.310 53.399 53.050 0.065 0.000 0.964 126 N CB 1.663 40.175 38.487 0.043 0.000 1.588 126 N HN 0.111 nan 8.380 nan 0.000 0.511 127 G N 0.654 109.472 108.800 0.030 0.000 2.356 127 G HA2 0.385 4.343 3.960 -0.002 0.000 0.288 127 G HA3 0.385 4.343 3.960 -0.002 0.000 0.288 127 G C -2.509 172.374 174.900 -0.028 0.000 1.302 127 G CA -0.730 44.375 45.100 0.009 0.000 0.887 127 G HN 0.527 nan 8.290 nan 0.000 0.521 128 L N 0.371 121.585 121.223 -0.014 0.000 2.639 128 L HA 0.520 4.858 4.340 -0.002 0.000 0.264 128 L C 0.060 176.950 176.870 0.034 0.000 0.948 128 L CA -0.392 54.430 54.840 -0.031 0.000 0.912 128 L CB 1.598 43.594 42.059 -0.105 0.000 1.294 128 L HN 0.667 nan 8.230 nan 0.000 0.412 129 I N 3.745 124.363 120.570 0.080 0.000 2.683 129 I HA 0.051 4.220 4.170 -0.002 0.000 0.286 129 I C 0.790 176.945 176.117 0.063 0.000 1.175 129 I CA 0.457 61.780 61.300 0.037 0.000 1.429 129 I CB 1.054 39.071 38.000 0.028 0.000 1.371 129 I HN 0.409 nan 8.210 nan 0.000 0.569 130 V N 5.096 125.046 119.914 0.060 0.000 3.392 130 V HA 0.437 4.556 4.120 -0.002 0.000 0.294 130 V C 0.272 176.480 176.094 0.191 0.000 1.561 130 V CA 0.591 62.970 62.300 0.130 0.000 1.056 130 V CB 0.881 32.745 31.823 0.070 0.000 0.882 130 V HN 0.959 nan 8.190 nan 0.000 0.440 131 G N -0.527 108.379 108.800 0.177 0.000 2.387 131 G HA2 0.485 4.443 3.960 -0.002 0.000 0.294 131 G HA3 0.485 4.443 3.960 -0.002 0.000 0.294 131 G C -1.962 173.019 174.900 0.134 0.000 1.509 131 G CA -0.484 44.825 45.100 0.348 0.000 0.806 131 G HN -0.073 nan 8.290 nan 0.000 0.546 132 F N 0.168 120.438 119.950 0.534 0.000 2.551 132 F HA 0.798 5.324 4.527 -0.002 0.000 0.316 132 F C 0.311 176.171 175.800 0.100 0.000 1.089 132 F CA -0.807 57.390 58.000 0.328 0.000 0.915 132 F CB 3.042 42.410 39.000 0.612 0.000 1.186 132 F HN 0.569 nan 8.300 nan 0.000 0.456 133 K N 0.990 121.332 120.400 -0.096 0.000 2.352 133 K HA 0.951 5.269 4.320 -0.002 0.000 0.240 133 K C -0.445 175.637 176.600 -0.863 0.000 1.017 133 K CA -0.364 55.632 56.287 -0.484 0.000 0.851 133 K CB 2.247 34.475 32.500 -0.454 0.000 1.261 133 K HN 0.891 nan 8.250 nan 0.000 0.451 134 G N 0.984 109.074 108.800 -1.184 0.000 2.359 134 G HA2 0.253 4.212 3.960 -0.002 0.000 0.293 134 G HA3 0.253 4.212 3.960 -0.002 0.000 0.293 134 G C -1.740 172.519 174.900 -1.069 0.000 1.300 134 G CA -0.982 43.410 45.100 -1.179 0.000 0.888 134 G HN 0.614 nan 8.290 nan 0.000 0.541 135 R N -1.239 119.018 120.500 -0.406 0.000 2.867 135 R HA 0.854 5.192 4.340 -0.002 0.000 0.268 135 R C -1.336 175.253 176.300 0.483 0.000 1.014 135 R CA -0.882 55.285 56.100 0.111 0.000 0.946 135 R CB 2.294 32.620 30.300 0.044 0.000 1.208 135 R HN 0.492 nan 8.270 nan 0.000 0.477 136 T N 0.079 114.884 114.554 0.418 0.000 3.109 136 T HA 0.370 4.719 4.350 -0.002 0.000 0.311 136 T C -0.051 174.760 174.700 0.186 0.000 1.011 136 T CA -0.481 61.803 62.100 0.305 0.000 1.026 136 T CB 1.785 70.782 68.868 0.215 0.000 1.047 136 T HN 0.797 nan 8.240 nan 0.000 0.448 137 G N 1.403 110.290 108.800 0.145 0.000 2.598 137 G HA2 0.153 4.111 3.960 -0.002 0.000 0.225 137 G HA3 0.153 4.111 3.960 -0.002 0.000 0.225 137 G C 0.650 175.599 174.900 0.081 0.000 1.631 137 G CA 0.298 45.461 45.100 0.104 0.000 0.821 137 G HN 0.588 nan 8.290 nan 0.000 0.610 138 D N -0.947 119.500 120.400 0.079 0.000 2.525 138 D HA 0.204 4.842 4.640 -0.002 0.000 0.248 138 D C 0.884 177.220 176.300 0.060 0.000 1.000 138 D CA 0.198 54.226 54.000 0.047 0.000 0.923 138 D CB 0.691 41.513 40.800 0.036 0.000 1.101 138 D HN -0.025 nan 8.370 nan 0.000 0.493 139 L N 0.519 121.814 121.223 0.120 0.000 2.585 139 L HA 0.379 4.718 4.340 -0.002 0.000 0.260 139 L C 0.059 177.039 176.870 0.184 0.000 1.085 139 L CA -0.915 54.025 54.840 0.167 0.000 0.913 139 L CB -0.366 41.843 42.059 0.251 0.000 1.638 139 L HN -0.071 nan 8.230 nan 0.000 0.531 140 L N 0.357 121.710 121.223 0.218 0.000 2.313 140 L HA 0.279 4.618 4.340 -0.002 0.000 0.282 140 L C 0.324 177.322 176.870 0.213 0.000 1.092 140 L CA 0.460 55.449 54.840 0.249 0.000 0.831 140 L CB 0.137 42.346 42.059 0.250 0.000 1.159 140 L HN 0.448 nan 8.230 nan 0.000 0.442 141 D N 3.601 124.119 120.400 0.197 0.000 2.277 141 D HA 0.337 4.976 4.640 -0.002 0.000 0.209 141 D C 0.129 176.485 176.300 0.093 0.000 0.970 141 D CA 1.211 55.296 54.000 0.142 0.000 0.874 141 D CB 0.305 41.176 40.800 0.119 0.000 0.982 141 D HN 0.686 nan 8.370 nan 0.000 0.504 142 A N -0.097 122.751 122.820 0.047 0.000 2.572 142 A HA 0.699 5.017 4.320 -0.002 0.000 0.295 142 A C -1.458 176.037 177.584 -0.147 0.000 1.072 142 A CA -0.539 51.466 52.037 -0.053 0.000 0.691 142 A CB 1.379 20.315 19.000 -0.107 0.000 1.291 142 A HN 0.063 nan 8.150 nan 0.000 0.404 143 I N 0.725 121.195 120.570 -0.167 0.000 2.647 143 I HA 0.684 4.853 4.170 -0.002 0.000 0.295 143 I C 0.398 176.411 176.117 -0.173 0.000 1.078 143 I CA -0.362 60.828 61.300 -0.183 0.000 1.048 143 I CB 2.485 40.436 38.000 -0.082 0.000 1.239 143 I HN 0.903 nan 8.210 nan 0.000 0.421 144 G N 5.315 114.006 108.800 -0.182 0.000 2.798 144 G HA2 0.762 4.721 3.960 -0.002 0.000 0.286 144 G HA3 0.762 4.721 3.960 -0.002 0.000 0.286 144 G C -1.802 173.018 174.900 -0.134 0.000 1.389 144 G CA -0.327 44.627 45.100 -0.243 0.000 0.894 144 G HN 0.373 nan 8.290 nan 0.000 0.488 145 I N -1.470 118.943 120.570 -0.261 0.000 3.322 145 I HA 0.635 4.803 4.170 -0.002 0.000 0.313 145 I C -1.216 174.620 176.117 -0.469 0.000 1.129 145 I CA -0.945 60.184 61.300 -0.285 0.000 0.963 145 I CB 2.659 40.626 38.000 -0.055 0.000 1.273 145 I HN 0.402 nan 8.210 nan 0.000 0.473 146 H N 3.729 122.728 119.070 -0.118 0.000 3.018 146 H HA 0.553 5.108 4.556 -0.002 0.000 0.334 146 H C -1.195 174.094 175.328 -0.064 0.000 0.983 146 H CA -0.449 55.550 56.048 -0.082 0.000 1.363 146 H CB 1.518 31.239 29.762 -0.068 0.000 1.668 146 H HN 0.345 nan 8.280 nan 0.000 0.513 147 M N 1.224 120.871 119.600 0.079 0.000 2.598 147 M HA 0.585 5.063 4.480 -0.002 0.000 0.317 147 M C 0.052 176.365 176.300 0.022 0.000 1.201 147 M CA -0.608 54.716 55.300 0.041 0.000 0.971 147 M CB 2.271 34.892 32.600 0.034 0.000 1.657 147 M HN 0.431 nan 8.290 nan 0.000 0.470 148 S N 0.370 116.074 115.700 0.007 0.000 2.636 148 S HA 0.671 5.139 4.470 -0.002 0.000 0.266 148 S C -1.680 172.907 174.600 -0.022 0.000 1.147 148 S CA -0.727 57.466 58.200 -0.011 0.000 0.815 148 S CB 1.469 64.659 63.200 -0.017 0.000 1.119 148 S HN 0.476 nan 8.310 nan 0.000 0.470 149 L N 0.000 121.205 121.223 -0.030 0.000 2.949 149 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 149 L CA 0.000 54.816 54.840 -0.041 0.000 0.813 149 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502