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 1f5j_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALTSNASGTF DGYYYELWKD TGNTTMTVYT QGRFSCQWSN INNALFRTGK DATA SEQUENCE KYNQNWQSLG TIRITYSATY NPNGNSYLCI YGWSTNPLVE FYIVESWGNW DATA SEQUENCE RPPGATSLGQ VTIDGGTYDI YRTTRVNQPS IVGTATFDQY WSVRTSKRTS DATA SEQUENCE GTVTVTDHFR AWANRGLNLG TIDQITLCVE GYQSSGSANI TQNTFSQSS 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 0.000 177.529 177.584 -0.091 0.000 1.274 1 A CA 0.000 51.960 52.037 -0.128 0.000 0.836 1 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 2 L N 1.187 122.360 121.223 -0.083 0.000 2.312 2 L HA 0.623 4.962 4.340 -0.003 0.000 0.281 2 L C 1.278 178.163 176.870 0.025 0.000 1.070 2 L CA 0.276 55.102 54.840 -0.025 0.000 0.805 2 L CB 1.596 43.651 42.059 -0.008 0.000 1.174 2 L HN 1.054 nan 8.230 nan 0.000 0.434 3 T N -3.544 111.027 114.554 0.029 0.000 3.087 3 T HA 0.242 4.590 4.350 -0.003 0.000 0.283 3 T C 0.432 175.149 174.700 0.029 0.000 0.956 3 T CA -0.228 61.898 62.100 0.044 0.000 0.894 3 T CB 0.463 69.345 68.868 0.023 0.000 1.160 3 T HN 0.400 nan 8.240 nan 0.000 0.532 4 S N 1.542 117.250 115.700 0.014 0.000 2.627 4 S HA 0.568 5.036 4.470 -0.003 0.000 0.283 4 S C -0.956 173.636 174.600 -0.013 0.000 1.127 4 S CA -0.894 57.297 58.200 -0.016 0.000 0.863 4 S CB 1.251 64.442 63.200 -0.015 0.000 1.121 4 S HN 0.281 nan 8.310 nan 0.000 0.479 5 N N 1.814 120.485 118.700 -0.048 0.000 2.294 5 N HA 0.348 5.086 4.740 -0.003 0.000 0.263 5 N C -0.387 175.144 175.510 0.036 0.000 1.281 5 N CA 0.512 53.554 53.050 -0.014 0.000 0.846 5 N CB 0.056 38.535 38.487 -0.013 0.000 1.061 5 N HN 0.800 nan 8.380 nan 0.000 0.478 6 A N 0.870 123.728 122.820 0.062 0.000 2.608 6 A HA 0.735 5.054 4.320 -0.003 0.000 0.292 6 A C -0.747 176.864 177.584 0.046 0.000 1.066 6 A CA -0.624 51.455 52.037 0.071 0.000 0.676 6 A CB 1.010 20.071 19.000 0.101 0.000 1.277 6 A HN 0.698 nan 8.150 nan 0.000 0.413 7 S N -0.410 115.256 115.700 -0.056 0.000 2.625 7 S HA 1.002 5.471 4.470 -0.003 0.000 0.271 7 S C -0.091 174.130 174.600 -0.631 0.000 1.161 7 S CA 0.152 58.117 58.200 -0.391 0.000 0.820 7 S CB 1.232 64.323 63.200 -0.181 0.000 1.137 7 S HN 2.793 nan 8.310 nan 0.000 0.470 8 G N -0.087 107.999 108.800 -1.189 0.000 2.344 8 G HA2 0.479 4.437 3.960 -0.003 0.000 0.282 8 G HA3 0.479 4.437 3.960 -0.003 0.000 0.282 8 G C -1.542 172.910 174.900 -0.746 0.000 1.281 8 G CA -0.170 44.475 45.100 -0.757 0.000 0.877 8 G HN 1.081 nan 8.290 nan 0.000 0.494 9 T N 0.208 114.695 114.554 -0.112 0.000 2.886 9 T HA 0.647 4.995 4.350 -0.003 0.000 0.292 9 T C -1.776 173.193 174.700 0.448 0.000 1.012 9 T CA -0.179 62.024 62.100 0.173 0.000 0.982 9 T CB 1.818 70.761 68.868 0.125 0.000 1.018 9 T HN 0.873 nan 8.240 nan 0.000 0.451 10 F N 2.661 122.808 119.950 0.328 0.000 2.557 10 F HA 0.480 5.006 4.527 -0.003 0.000 0.316 10 F C 0.132 176.051 175.800 0.200 0.000 1.141 10 F CA -1.064 57.070 58.000 0.224 0.000 0.922 10 F CB 1.486 40.565 39.000 0.132 0.000 1.194 10 F HN 0.707 nan 8.300 nan 0.000 0.443 11 D N 4.357 124.429 120.400 -0.547 0.000 2.751 11 D HA -0.154 4.484 4.640 -0.003 0.000 0.233 11 D C 1.103 177.419 176.300 0.026 0.000 1.149 11 D CA 2.219 55.995 54.000 -0.373 0.000 0.682 11 D CB -1.030 39.469 40.800 -0.503 0.000 1.068 11 D HN 1.509 nan 8.370 nan 0.000 0.429 12 G N -1.882 106.949 108.800 0.052 0.000 2.205 12 G HA2 -0.356 3.603 3.960 -0.003 0.000 0.261 12 G HA3 -0.356 3.603 3.960 -0.003 0.000 0.261 12 G C 0.082 175.017 174.900 0.058 0.000 0.980 12 G CA 0.417 45.547 45.100 0.051 0.000 0.632 12 G HN 0.479 nan 8.290 nan 0.000 0.533 13 Y N -0.248 120.074 120.300 0.038 0.000 2.342 13 Y HA 0.604 5.153 4.550 -0.002 0.000 0.334 13 Y C 0.471 176.462 175.900 0.151 0.000 1.067 13 Y CA -1.604 56.538 58.100 0.070 0.000 1.128 13 Y CB 0.864 39.401 38.460 0.127 0.000 1.200 13 Y HN 0.244 nan 8.280 nan 0.000 0.464 14 Y N 5.272 125.633 120.300 0.101 0.000 2.411 14 Y HA 0.344 4.893 4.550 -0.002 0.000 0.333 14 Y C -0.988 174.993 175.900 0.135 0.000 1.186 14 Y CA -0.904 57.207 58.100 0.018 0.000 1.381 14 Y CB 0.187 38.610 38.460 -0.061 0.000 1.273 14 Y HN 0.514 nan 8.280 nan 0.000 0.546 15 Y N 2.137 121.994 120.300 -0.738 0.000 2.581 15 Y HA 0.755 5.303 4.550 -0.002 0.000 0.345 15 Y C -1.496 173.924 175.900 -0.800 0.000 1.036 15 Y CA -1.683 56.076 58.100 -0.568 0.000 1.042 15 Y CB 1.587 39.894 38.460 -0.256 0.000 1.289 15 Y HN 0.702 nan 8.280 nan 0.000 0.471 16 E N 2.739 122.793 120.200 -0.244 0.000 2.378 16 E HA 0.496 4.844 4.350 -0.003 0.000 0.283 16 E C -2.505 174.090 176.600 -0.007 0.000 0.979 16 E CA -0.859 55.453 56.400 -0.147 0.000 0.795 16 E CB 2.455 32.056 29.700 -0.165 0.000 1.221 16 E HN 0.965 nan 8.360 nan 0.000 0.428 17 L N 5.149 126.404 121.223 0.053 0.000 2.349 17 L HA 0.716 5.054 4.340 -0.003 0.000 0.278 17 L C -1.754 175.137 176.870 0.036 0.000 0.996 17 L CA -0.540 54.316 54.840 0.026 0.000 0.825 17 L CB 0.810 42.934 42.059 0.109 0.000 1.243 17 L HN 0.740 nan 8.230 nan 0.000 0.412 18 W N 6.990 128.147 121.300 -0.239 0.000 2.915 18 W HA 0.630 5.289 4.660 -0.003 0.000 0.337 18 W C -1.520 174.865 176.519 -0.223 0.000 1.102 18 W CA -0.542 56.701 57.345 -0.170 0.000 1.224 18 W CB 1.577 30.968 29.460 -0.115 0.000 1.416 18 W HN 0.507 nan 8.180 nan 0.000 0.503 19 K N 2.748 122.371 120.400 -1.294 0.000 2.568 19 K HA 0.361 4.679 4.320 -0.003 0.000 0.273 19 K C -0.519 175.252 176.600 -1.381 0.000 0.951 19 K CA -0.589 54.995 56.287 -1.172 0.000 0.854 19 K CB 2.164 34.338 32.500 -0.543 0.000 1.424 19 K HN 0.322 nan 8.250 nan 0.000 0.427 20 D N 0.182 119.993 120.400 -0.981 0.000 2.201 20 D HA 0.048 4.687 4.640 -0.003 0.000 0.209 20 D C -0.206 175.916 176.300 -0.297 0.000 0.961 20 D CA 0.761 54.442 54.000 -0.531 0.000 0.861 20 D CB 0.254 40.933 40.800 -0.202 0.000 0.997 20 D HN 0.526 nan 8.370 nan 0.000 0.486 21 T N -1.526 112.879 114.554 -0.247 0.000 2.957 21 T HA 0.633 4.981 4.350 -0.003 0.000 0.336 21 T C -0.354 174.278 174.700 -0.114 0.000 1.462 21 T CA -0.340 61.670 62.100 -0.149 0.000 1.073 21 T CB 2.011 70.822 68.868 -0.095 0.000 1.319 21 T HN 0.539 nan 8.240 nan 0.000 0.485 22 G N 1.966 110.724 108.800 -0.070 0.000 2.343 22 G HA2 0.117 4.076 3.960 -0.003 0.000 0.465 22 G HA3 0.117 4.076 3.960 -0.003 0.000 0.465 22 G C -2.116 172.789 174.900 0.008 0.000 1.282 22 G CA -1.087 44.001 45.100 -0.020 0.000 0.996 22 G HN 0.721 nan 8.290 nan 0.000 0.521 23 N N 1.294 120.028 118.700 0.056 0.000 2.437 23 N HA 0.656 5.394 4.740 -0.003 0.000 0.259 23 N C -0.085 175.522 175.510 0.161 0.000 0.983 23 N CA 0.410 53.505 53.050 0.075 0.000 0.937 23 N CB 1.588 40.107 38.487 0.053 0.000 1.122 23 N HN 1.027 nan 8.380 nan 0.000 0.499 24 T N -1.723 112.932 114.554 0.169 0.000 2.909 24 T HA 0.634 4.982 4.350 -0.003 0.000 0.299 24 T C -0.395 174.450 174.700 0.241 0.000 1.073 24 T CA -0.740 61.551 62.100 0.319 0.000 0.999 24 T CB 2.340 71.419 68.868 0.353 0.000 1.098 24 T HN 0.242 nan 8.240 nan 0.000 0.477 25 T N 1.966 116.665 114.554 0.241 0.000 2.956 25 T HA 0.663 5.011 4.350 -0.003 0.000 0.312 25 T C -1.621 173.082 174.700 0.005 0.000 1.151 25 T CA -0.741 61.420 62.100 0.102 0.000 1.024 25 T CB 1.527 70.414 68.868 0.031 0.000 1.140 25 T HN 0.957 nan 8.240 nan 0.000 0.473 26 M N 3.295 122.900 119.600 0.008 0.000 2.371 26 M HA 0.561 5.040 4.480 -0.003 0.000 0.287 26 M C -1.671 174.554 176.300 -0.124 0.000 1.149 26 M CA -0.317 54.956 55.300 -0.045 0.000 0.929 26 M CB 2.316 34.971 32.600 0.091 0.000 1.683 26 M HN 0.611 nan 8.290 nan 0.000 0.470 27 T N 3.530 117.975 114.554 -0.181 0.000 2.841 27 T HA 0.568 4.916 4.350 -0.003 0.000 0.285 27 T C -0.924 173.416 174.700 -0.601 0.000 0.991 27 T CA -0.486 61.374 62.100 -0.400 0.000 0.966 27 T CB 1.623 70.249 68.868 -0.403 0.000 0.962 27 T HN 0.458 nan 8.240 nan 0.000 0.438 28 V N 4.460 123.966 119.914 -0.679 0.000 2.481 28 V HA 0.522 4.641 4.120 -0.003 0.000 0.286 28 V C -0.835 174.866 176.094 -0.655 0.000 1.042 28 V CA -0.670 61.289 62.300 -0.569 0.000 0.928 28 V CB 0.480 31.952 31.823 -0.585 0.000 0.986 28 V HN 0.760 nan 8.190 nan 0.000 0.462 29 Y N 1.030 121.375 120.300 0.074 0.000 2.730 29 Y HA 0.586 5.135 4.550 -0.003 0.000 0.325 29 Y C 1.105 177.240 175.900 0.392 0.000 1.132 29 Y CA -0.944 57.271 58.100 0.191 0.000 1.206 29 Y CB 0.775 39.296 38.460 0.101 0.000 1.390 29 Y HN 0.707 nan 8.280 nan 0.000 0.555 30 T N -1.495 113.354 114.554 0.492 0.000 2.766 30 T HA 0.183 4.531 4.350 -0.003 0.000 0.295 30 T C -0.095 174.633 174.700 0.047 0.000 1.024 30 T CA -0.324 61.885 62.100 0.182 0.000 1.018 30 T CB 0.430 69.350 68.868 0.087 0.000 1.002 30 T HN 0.680 nan 8.240 nan 0.000 0.532 31 Q N -0.090 119.660 119.800 -0.085 0.000 2.481 31 Q HA -0.218 4.121 4.340 -0.003 0.000 0.272 31 Q C 1.092 176.715 176.000 -0.627 0.000 1.157 31 Q CA 0.664 56.352 55.803 -0.191 0.000 0.935 31 Q CB -2.296 26.439 28.738 -0.004 0.000 1.338 31 Q HN 1.715 nan 8.270 nan 0.000 0.494 32 G N -0.166 108.010 108.800 -1.041 0.000 2.168 32 G HA2 -0.380 3.579 3.960 -0.003 0.000 0.263 32 G HA3 -0.380 3.579 3.960 -0.003 0.000 0.263 32 G C 0.164 175.057 174.900 -0.011 0.000 0.977 32 G CA 0.672 45.237 45.100 -0.891 0.000 0.659 32 G HN 0.373 nan 8.290 nan 0.000 0.533 33 R N -0.593 119.957 120.500 0.082 0.000 2.582 33 R HA 0.668 5.006 4.340 -0.003 0.000 0.271 33 R C 0.138 176.695 176.300 0.428 0.000 1.078 33 R CA 0.405 56.641 56.100 0.226 0.000 1.127 33 R CB 0.463 30.881 30.300 0.196 0.000 1.038 33 R HN 0.741 nan 8.270 nan 0.000 0.500 34 F N -2.145 117.948 119.950 0.238 0.000 2.744 34 F HA 0.454 4.979 4.527 -0.003 0.000 0.311 34 F C -1.292 174.608 175.800 0.167 0.000 1.144 34 F CA -1.135 56.940 58.000 0.125 0.000 0.938 34 F CB 1.086 40.094 39.000 0.012 0.000 1.292 34 F HN 0.497 nan 8.300 nan 0.000 0.444 35 S N 0.904 116.762 115.700 0.264 0.000 2.600 35 S HA 0.942 5.410 4.470 -0.003 0.000 0.300 35 S C -0.713 173.967 174.600 0.133 0.000 1.087 35 S CA -0.252 58.034 58.200 0.144 0.000 0.965 35 S CB 1.400 64.709 63.200 0.183 0.000 1.089 35 S HN 1.990 nan 8.310 nan 0.000 0.496 36 C N 0.309 119.617 119.300 0.013 0.000 3.239 36 C HA 0.865 5.323 4.460 -0.003 0.000 0.329 36 C C -1.547 173.354 174.990 -0.148 0.000 1.252 36 C CA -0.594 58.264 59.018 -0.266 0.000 1.323 36 C CB 0.448 27.699 27.740 -0.816 0.000 1.663 36 C HN 1.057 nan 8.230 nan 0.000 0.487 37 Q N 0.383 120.083 119.800 -0.167 0.000 2.377 37 Q HA 0.758 5.096 4.340 -0.003 0.000 0.279 37 Q C -1.641 174.499 176.000 0.233 0.000 1.049 37 Q CA -0.276 55.516 55.803 -0.019 0.000 0.825 37 Q CB 2.764 31.447 28.738 -0.091 0.000 1.401 37 Q HN 0.933 nan 8.270 nan 0.000 0.404 38 W N 0.118 121.460 121.300 0.069 0.000 3.167 38 W HA 0.820 5.479 4.660 -0.003 0.000 0.324 38 W C -1.300 175.271 176.519 0.087 0.000 1.230 38 W CA -0.822 56.623 57.345 0.166 0.000 1.184 38 W CB 1.009 30.675 29.460 0.344 0.000 1.414 38 W HN 0.680 nan 8.180 nan 0.000 0.551 39 S N 0.558 116.383 115.700 0.208 0.000 2.552 39 S HA 0.404 4.872 4.470 -0.003 0.000 0.272 39 S C -0.750 173.910 174.600 0.100 0.000 1.150 39 S CA -0.723 57.520 58.200 0.072 0.000 0.849 39 S CB 1.005 64.192 63.200 -0.022 0.000 1.113 39 S HN 1.084 nan 8.310 nan 0.000 0.458 40 N N -0.082 118.655 118.700 0.061 0.000 2.721 40 N HA -0.196 4.542 4.740 -0.003 0.000 0.249 40 N C 0.050 175.577 175.510 0.028 0.000 1.072 40 N CA 1.259 54.327 53.050 0.029 0.000 0.710 40 N CB -1.676 36.818 38.487 0.011 0.000 0.993 40 N HN 0.866 nan 8.380 nan 0.000 0.547 41 I N -5.054 115.552 120.570 0.060 0.000 3.062 41 I HA 0.550 4.719 4.170 -0.003 0.000 0.316 41 I C 1.219 177.286 176.117 -0.084 0.000 1.041 41 I CA -0.871 60.435 61.300 0.010 0.000 1.069 41 I CB 1.463 39.504 38.000 0.069 0.000 1.300 41 I HN -0.075 nan 8.210 nan 0.000 0.518 42 N N 1.054 119.675 118.700 -0.132 0.000 2.622 42 N HA 0.138 4.876 4.740 -0.003 0.000 0.213 42 N C -0.367 174.997 175.510 -0.243 0.000 1.037 42 N CA 0.226 53.134 53.050 -0.237 0.000 0.999 42 N CB 0.463 38.870 38.487 -0.133 0.000 1.342 42 N HN 0.808 nan 8.380 nan 0.000 0.465 43 N N -0.454 118.210 118.700 -0.060 0.000 2.397 43 N HA 0.563 5.301 4.740 -0.003 0.000 0.291 43 N C -2.173 173.311 175.510 -0.042 0.000 1.065 43 N CA -0.470 52.640 53.050 0.100 0.000 0.884 43 N CB 1.770 40.478 38.487 0.369 0.000 1.551 43 N HN 0.283 nan 8.380 nan 0.000 0.487 44 A N 2.804 125.560 122.820 -0.107 0.000 2.486 44 A HA 0.732 5.050 4.320 -0.003 0.000 0.300 44 A C -1.844 175.499 177.584 -0.401 0.000 1.048 44 A CA -0.416 51.434 52.037 -0.313 0.000 0.696 44 A CB 1.324 20.068 19.000 -0.426 0.000 1.278 44 A HN 0.484 nan 8.150 nan 0.000 0.405 45 L N 1.393 122.350 121.223 -0.444 0.000 2.408 45 L HA 0.751 5.090 4.340 -0.003 0.000 0.268 45 L C -1.331 175.168 176.870 -0.618 0.000 0.986 45 L CA 0.074 54.664 54.840 -0.416 0.000 0.820 45 L CB 1.733 43.660 42.059 -0.219 0.000 1.303 45 L HN 0.615 nan 8.230 nan 0.000 0.411 46 F N 2.536 122.446 119.950 -0.067 0.000 2.493 46 F HA 0.830 5.355 4.527 -0.003 0.000 0.329 46 F C 0.084 175.738 175.800 -0.245 0.000 1.126 46 F CA -0.682 57.245 58.000 -0.122 0.000 0.937 46 F CB 1.712 40.728 39.000 0.026 0.000 1.146 46 F HN 0.427 nan 8.300 nan 0.000 0.442 47 R N 0.029 120.369 120.500 -0.266 0.000 2.692 47 R HA 0.834 5.173 4.340 -0.003 0.000 0.269 47 R C -1.780 174.381 176.300 -0.230 0.000 1.030 47 R CA -1.009 54.952 56.100 -0.231 0.000 0.882 47 R CB 2.069 32.375 30.300 0.010 0.000 1.250 47 R HN 0.610 nan 8.270 nan 0.000 0.465 48 T N -1.431 113.147 114.554 0.040 0.000 2.916 48 T HA 0.860 5.209 4.350 -0.003 0.000 0.305 48 T C 0.015 174.998 174.700 0.472 0.000 1.119 48 T CA -0.054 62.189 62.100 0.238 0.000 1.008 48 T CB 2.163 71.215 68.868 0.305 0.000 1.129 48 T HN 1.079 nan 8.240 nan 0.000 0.480 49 G N 1.540 110.623 108.800 0.471 0.000 2.435 49 G HA2 0.525 4.483 3.960 -0.003 0.000 0.228 49 G HA3 0.525 4.483 3.960 -0.003 0.000 0.228 49 G C -1.993 172.845 174.900 -0.104 0.000 1.198 49 G CA -0.864 44.441 45.100 0.341 0.000 0.948 49 G HN 0.752 nan 8.290 nan 0.000 0.487 50 K N 0.368 120.638 120.400 -0.217 0.000 2.385 50 K HA 0.582 4.901 4.320 -0.003 0.000 0.248 50 K C -0.866 175.561 176.600 -0.288 0.000 0.955 50 K CA -0.675 55.360 56.287 -0.420 0.000 0.816 50 K CB 2.665 34.699 32.500 -0.778 0.000 1.250 50 K HN 0.472 nan 8.250 nan 0.000 0.434 51 K N 1.018 121.141 120.400 -0.462 0.000 2.156 51 K HA 0.407 4.725 4.320 -0.003 0.000 0.250 51 K C -0.174 176.073 176.600 -0.589 0.000 0.955 51 K CA -0.378 55.694 56.287 -0.358 0.000 0.855 51 K CB 1.124 33.427 32.500 -0.328 0.000 1.101 51 K HN 0.439 nan 8.250 nan 0.000 0.434 52 Y N 0.258 120.542 120.300 -0.026 0.000 3.131 52 Y HA 0.191 4.739 4.550 -0.003 0.000 0.163 52 Y C 0.393 176.289 175.900 -0.007 0.000 0.886 52 Y CA -0.497 57.606 58.100 0.006 0.000 1.800 52 Y CB 0.303 38.805 38.460 0.070 0.000 1.321 52 Y HN 0.786 nan 8.280 nan 0.000 0.387 53 N N 0.776 119.600 118.700 0.207 0.000 3.383 53 N HA -0.142 4.597 4.740 -0.003 0.000 0.251 53 N C -1.262 174.301 175.510 0.087 0.000 1.104 53 N CA 0.392 53.499 53.050 0.096 0.000 0.677 53 N CB -0.984 37.522 38.487 0.031 0.000 1.140 53 N HN 0.615 nan 8.380 nan 0.000 0.579 54 Q N -0.426 119.438 119.800 0.107 0.000 2.527 54 Q HA 0.359 4.697 4.340 -0.003 0.000 0.280 54 Q C -1.466 174.568 176.000 0.057 0.000 0.977 54 Q CA -1.065 54.778 55.803 0.067 0.000 0.837 54 Q CB 0.519 29.300 28.738 0.071 0.000 1.454 54 Q HN 0.078 nan 8.270 nan 0.000 0.387 55 N N 2.240 120.946 118.700 0.010 0.000 2.412 55 N HA -0.065 4.674 4.740 -0.003 0.000 0.254 55 N C 0.857 176.353 175.510 -0.022 0.000 1.232 55 N CA 0.556 53.591 53.050 -0.026 0.000 0.880 55 N CB 0.481 38.897 38.487 -0.117 0.000 1.076 55 N HN 0.845 nan 8.380 nan 0.000 0.458 56 W N 2.956 124.214 121.300 -0.069 0.000 2.350 56 W HA -0.202 4.456 4.660 -0.002 0.000 0.289 56 W C 0.551 177.071 176.519 0.003 0.000 1.215 56 W CA 0.492 57.809 57.345 -0.047 0.000 1.236 56 W CB -0.552 28.819 29.460 -0.148 0.000 1.130 56 W HN 0.452 nan 8.180 nan 0.000 0.541 57 Q N 1.620 120.904 119.800 -0.860 0.000 2.364 57 Q HA -0.141 4.197 4.340 -0.003 0.000 0.209 57 Q C 2.387 178.194 176.000 -0.322 0.000 0.977 57 Q CA 2.585 57.881 55.803 -0.844 0.000 0.885 57 Q CB -0.459 27.716 28.738 -0.939 0.000 0.941 57 Q HN 0.421 nan 8.270 nan 0.000 0.464 58 S N -1.259 114.329 115.700 -0.187 0.000 2.556 58 S HA 0.152 4.620 4.470 -0.003 0.000 0.216 58 S C 1.422 176.012 174.600 -0.017 0.000 0.970 58 S CA -0.190 57.957 58.200 -0.088 0.000 0.912 58 S CB 0.047 63.207 63.200 -0.067 0.000 0.790 58 S HN 0.265 nan 8.310 nan 0.000 0.504 59 L N 1.248 122.481 121.223 0.017 0.000 2.395 59 L HA 0.245 4.583 4.340 -0.003 0.000 0.218 59 L C 1.860 178.762 176.870 0.053 0.000 1.130 59 L CA 0.541 55.413 54.840 0.053 0.000 0.826 59 L CB -1.201 40.891 42.059 0.054 0.000 0.941 59 L HN 0.661 nan 8.230 nan 0.000 0.451 60 G N 0.057 108.880 108.800 0.039 0.000 2.512 60 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.254 60 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.254 60 G C -0.068 174.858 174.900 0.043 0.000 1.199 60 G CA -0.139 44.980 45.100 0.031 0.000 0.941 60 G HN 0.105 nan 8.290 nan 0.000 0.569 61 T N 1.185 115.754 114.554 0.025 0.000 2.758 61 T HA 0.629 4.977 4.350 -0.003 0.000 0.285 61 T C 0.221 174.921 174.700 -0.000 0.000 0.981 61 T CA -0.050 62.050 62.100 0.001 0.000 0.965 61 T CB 0.916 69.779 68.868 -0.008 0.000 0.927 61 T HN 0.556 nan 8.240 nan 0.000 0.448 62 I N 3.934 124.478 120.570 -0.043 0.000 2.378 62 I HA 0.470 4.638 4.170 -0.003 0.000 0.291 62 I C 0.201 176.261 176.117 -0.096 0.000 0.992 62 I CA -0.793 60.489 61.300 -0.030 0.000 1.154 62 I CB 1.458 39.440 38.000 -0.029 0.000 1.315 62 I HN 0.340 nan 8.210 nan 0.000 0.448 63 R N 6.681 127.145 120.500 -0.061 0.000 2.621 63 R HA 0.689 5.027 4.340 -0.003 0.000 0.292 63 R C -1.137 175.082 176.300 -0.135 0.000 0.969 63 R CA -0.803 55.244 56.100 -0.089 0.000 0.887 63 R CB 2.731 33.010 30.300 -0.035 0.000 1.180 63 R HN 0.519 nan 8.270 nan 0.000 0.450 64 I N 1.912 122.375 120.570 -0.178 0.000 2.382 64 I HA 0.235 4.403 4.170 -0.003 0.000 0.286 64 I C -0.328 175.803 176.117 0.024 0.000 1.002 64 I CA -0.478 60.682 61.300 -0.233 0.000 1.135 64 I CB 2.289 40.036 38.000 -0.422 0.000 1.288 64 I HN 0.472 nan 8.210 nan 0.000 0.448 65 T N 6.303 120.902 114.554 0.074 0.000 2.743 65 T HA 0.462 4.811 4.350 -0.003 0.000 0.292 65 T C -0.711 174.096 174.700 0.179 0.000 0.972 65 T CA -0.302 61.865 62.100 0.111 0.000 0.967 65 T CB 0.278 69.184 68.868 0.063 0.000 0.926 65 T HN 0.429 nan 8.240 nan 0.000 0.459 66 Y N 0.416 120.737 120.300 0.034 0.000 2.633 66 Y HA 0.883 5.432 4.550 -0.003 0.000 0.339 66 Y C -0.558 175.364 175.900 0.036 0.000 1.045 66 Y CA -1.564 56.566 58.100 0.050 0.000 1.098 66 Y CB 1.264 39.758 38.460 0.057 0.000 1.296 66 Y HN 0.433 nan 8.280 nan 0.000 0.494 67 S N 0.345 116.042 115.700 -0.005 0.000 2.533 67 S HA 0.907 5.375 4.470 -0.003 0.000 0.271 67 S C -1.490 173.151 174.600 0.067 0.000 1.143 67 S CA -0.278 57.872 58.200 -0.084 0.000 0.891 67 S CB 1.542 64.702 63.200 -0.068 0.000 1.105 67 S HN 1.319 nan 8.310 nan 0.000 0.468 68 A N 1.493 124.354 122.820 0.068 0.000 2.605 68 A HA 0.788 5.107 4.320 -0.003 0.000 0.294 68 A C -0.675 176.965 177.584 0.094 0.000 1.062 68 A CA -0.804 51.282 52.037 0.082 0.000 0.682 68 A CB 1.080 20.153 19.000 0.122 0.000 1.278 68 A HN 0.904 nan 8.150 nan 0.000 0.410 69 T N -0.753 113.852 114.554 0.086 0.000 2.753 69 T HA 0.546 4.894 4.350 -0.003 0.000 0.297 69 T C -0.951 173.864 174.700 0.191 0.000 0.981 69 T CA -0.257 61.903 62.100 0.100 0.000 0.956 69 T CB 0.467 69.361 68.868 0.044 0.000 0.936 69 T HN 0.886 nan 8.240 nan 0.000 0.463 70 Y N 3.788 124.124 120.300 0.060 0.000 2.356 70 Y HA 0.504 5.052 4.550 -0.003 0.000 0.334 70 Y C -0.826 175.124 175.900 0.082 0.000 0.958 70 Y CA -1.830 56.332 58.100 0.103 0.000 1.196 70 Y CB 0.976 39.515 38.460 0.132 0.000 1.137 70 Y HN 0.745 nan 8.280 nan 0.000 0.485 71 N N 7.879 126.495 118.700 -0.142 0.000 2.813 71 N HA 0.264 5.002 4.740 -0.003 0.000 0.282 71 N C -3.048 172.282 175.510 -0.300 0.000 1.748 71 N CA -1.288 51.629 53.050 -0.223 0.000 0.860 71 N CB 0.975 39.387 38.487 -0.125 0.000 1.204 71 N HN 0.358 nan 8.380 nan 0.000 0.490 72 P HA 0.215 nan 4.420 nan 0.000 0.277 72 P C -0.386 176.838 177.300 -0.127 0.000 1.240 72 P CA -0.286 62.706 63.100 -0.179 0.000 0.798 72 P CB 1.388 33.031 31.700 -0.095 0.000 0.979 73 N N 0.127 118.774 118.700 -0.089 0.000 2.205 73 N HA 0.209 4.947 4.740 -0.003 0.000 0.201 73 N C 0.909 176.440 175.510 0.035 0.000 1.128 73 N CA 0.191 53.206 53.050 -0.058 0.000 0.867 73 N CB 1.078 39.495 38.487 -0.118 0.000 0.996 73 N HN 0.612 nan 8.380 nan 0.000 0.503 74 G N 0.046 108.920 108.800 0.123 0.000 2.588 74 G HA2 0.096 4.054 3.960 -0.003 0.000 0.281 74 G HA3 0.096 4.054 3.960 -0.003 0.000 0.281 74 G C -1.330 173.733 174.900 0.273 0.000 1.223 74 G CA -0.846 44.362 45.100 0.179 0.000 0.871 74 G HN 0.122 nan 8.290 nan 0.000 0.492 75 N N 0.326 119.200 118.700 0.290 0.000 2.414 75 N HA 0.367 5.105 4.740 -0.003 0.000 0.268 75 N C -0.330 175.361 175.510 0.302 0.000 1.286 75 N CA 0.847 54.099 53.050 0.337 0.000 0.896 75 N CB 0.266 38.952 38.487 0.333 0.000 1.093 75 N HN 0.585 nan 8.380 nan 0.000 0.480 76 S N 2.722 118.607 115.700 0.309 0.000 2.587 76 S HA 0.495 4.964 4.470 -0.003 0.000 0.269 76 S C -2.124 172.746 174.600 0.449 0.000 1.154 76 S CA -0.647 57.706 58.200 0.255 0.000 0.824 76 S CB 0.570 64.085 63.200 0.525 0.000 1.118 76 S HN 0.447 nan 8.310 nan 0.000 0.462 77 Y N 0.917 121.511 120.300 0.490 0.000 2.512 77 Y HA 0.750 5.298 4.550 -0.003 0.000 0.348 77 Y C -0.695 175.341 175.900 0.226 0.000 0.990 77 Y CA -1.292 57.063 58.100 0.425 0.000 1.033 77 Y CB 1.517 40.193 38.460 0.361 0.000 1.259 77 Y HN 0.581 nan 8.280 nan 0.000 0.461 78 L N 4.638 125.952 121.223 0.152 0.000 2.319 78 L HA 0.869 5.207 4.340 -0.003 0.000 0.281 78 L C -0.657 176.240 176.870 0.044 0.000 1.005 78 L CA -0.699 54.021 54.840 -0.201 0.000 0.828 78 L CB 0.370 41.975 42.059 -0.756 0.000 1.227 78 L HN 0.895 nan 8.230 nan 0.000 0.415 79 C N 3.248 122.603 119.300 0.091 0.000 3.321 79 C HA 0.652 5.110 4.460 -0.003 0.000 0.329 79 C C -0.651 174.383 174.990 0.073 0.000 1.394 79 C CA -1.136 57.956 59.018 0.123 0.000 1.291 79 C CB 0.835 28.772 27.740 0.329 0.000 1.606 79 C HN 0.634 nan 8.230 nan 0.000 0.463 80 I N 2.079 122.684 120.570 0.058 0.000 2.396 80 I HA 0.470 4.639 4.170 -0.003 0.000 0.292 80 I C -0.386 175.822 176.117 0.152 0.000 0.999 80 I CA 0.318 61.659 61.300 0.069 0.000 1.310 80 I CB 0.728 38.724 38.000 -0.007 0.000 1.404 80 I HN 0.917 nan 8.210 nan 0.000 0.496 81 Y N 4.582 124.850 120.300 -0.053 0.000 2.504 81 Y HA 0.739 5.287 4.550 -0.003 0.000 0.344 81 Y C -0.294 175.339 175.900 -0.444 0.000 1.023 81 Y CA -0.492 57.395 58.100 -0.354 0.000 1.020 81 Y CB 2.082 40.307 38.460 -0.392 0.000 1.282 81 Y HN 0.693 nan 8.280 nan 0.000 0.454 82 G N 2.079 109.836 108.800 -1.737 0.000 2.619 82 G HA2 0.489 4.447 3.960 -0.003 0.000 0.305 82 G HA3 0.489 4.447 3.960 -0.003 0.000 0.305 82 G C -2.551 171.088 174.900 -2.101 0.000 1.330 82 G CA -0.873 43.277 45.100 -1.582 0.000 0.789 82 G HN 0.598 nan 8.290 nan 0.000 0.487 83 W N -0.202 120.474 121.300 -1.040 0.000 3.107 83 W HA 0.686 5.344 4.660 -0.003 0.000 0.331 83 W C 0.146 176.587 176.519 -0.131 0.000 1.204 83 W CA -0.382 56.597 57.345 -0.611 0.000 1.184 83 W CB 2.468 31.627 29.460 -0.502 0.000 1.421 83 W HN 0.838 nan 8.180 nan 0.000 0.544 84 S N 0.047 115.852 115.700 0.175 0.000 2.599 84 S HA 0.914 5.382 4.470 -0.003 0.000 0.287 84 S C -0.669 173.972 174.600 0.069 0.000 1.105 84 S CA -0.652 57.623 58.200 0.125 0.000 0.899 84 S CB 1.821 65.063 63.200 0.071 0.000 1.100 84 S HN 0.522 nan 8.310 nan 0.000 0.482 85 T N -0.993 113.584 114.554 0.039 0.000 2.907 85 T HA 0.639 4.987 4.350 -0.003 0.000 0.292 85 T C -0.263 174.449 174.700 0.020 0.000 1.043 85 T CA -0.661 61.445 62.100 0.010 0.000 1.003 85 T CB 0.946 69.800 68.868 -0.023 0.000 1.084 85 T HN 1.121 nan 8.240 nan 0.000 0.483 86 N N 2.230 120.941 118.700 0.018 0.000 2.642 86 N HA -0.106 4.632 4.740 -0.003 0.000 0.269 86 N C -2.476 173.058 175.510 0.041 0.000 1.073 86 N CA 0.377 53.442 53.050 0.025 0.000 0.748 86 N CB -0.602 37.894 38.487 0.015 0.000 0.894 86 N HN 0.691 nan 8.380 nan 0.000 0.548 87 P HA 0.195 nan 4.420 nan 0.000 0.279 87 P C -0.331 176.987 177.300 0.029 0.000 1.252 87 P CA -0.780 62.347 63.100 0.046 0.000 0.811 87 P CB 0.914 32.652 31.700 0.064 0.000 1.035 88 L N 2.872 124.119 121.223 0.040 0.000 2.369 88 L HA 0.269 4.607 4.340 -0.003 0.000 0.279 88 L C -0.795 176.084 176.870 0.015 0.000 1.108 88 L CA 0.121 54.986 54.840 0.043 0.000 0.852 88 L CB -0.077 42.024 42.059 0.070 0.000 1.169 88 L HN 0.079 nan 8.230 nan 0.000 0.452 89 V N 4.990 124.854 119.914 -0.083 0.000 2.808 89 V HA 0.402 4.520 4.120 -0.003 0.000 0.308 89 V C -0.536 175.198 176.094 -0.599 0.000 1.099 89 V CA -0.830 61.272 62.300 -0.331 0.000 0.920 89 V CB 1.909 33.397 31.823 -0.559 0.000 1.014 89 V HN 0.741 nan 8.190 nan 0.000 0.425 90 E N 4.164 123.791 120.200 -0.956 0.000 2.134 90 E HA 0.618 4.966 4.350 -0.003 0.000 0.278 90 E C -1.512 174.413 176.600 -1.124 0.000 0.959 90 E CA -0.525 54.836 56.400 -1.732 0.000 0.783 90 E CB 1.156 29.775 29.700 -1.801 0.000 1.095 90 E HN 0.559 nan 8.360 nan 0.000 0.399 91 F N 2.456 121.716 119.950 -1.150 0.000 2.561 91 F HA 0.655 5.180 4.527 -0.003 0.000 0.321 91 F C -1.613 173.741 175.800 -0.743 0.000 1.065 91 F CA -1.063 56.465 58.000 -0.788 0.000 0.934 91 F CB 0.811 39.574 39.000 -0.396 0.000 1.215 91 F HN 0.230 nan 8.300 nan 0.000 0.471 92 Y N 1.623 121.766 120.300 -0.261 0.000 2.524 92 Y HA 0.687 5.236 4.550 -0.002 0.000 0.347 92 Y C -0.687 175.336 175.900 0.206 0.000 1.005 92 Y CA -1.287 56.741 58.100 -0.120 0.000 1.025 92 Y CB 2.449 40.617 38.460 -0.486 0.000 1.275 92 Y HN 0.580 nan 8.280 nan 0.000 0.460 93 I N 3.366 124.135 120.570 0.332 0.000 2.563 93 I HA 0.261 4.430 4.170 -0.003 0.000 0.276 93 I C -1.182 175.070 176.117 0.225 0.000 1.074 93 I CA -0.648 60.746 61.300 0.156 0.000 1.124 93 I CB 1.091 38.958 38.000 -0.222 0.000 1.225 93 I HN 0.257 nan 8.210 nan 0.000 0.482 94 V N 6.281 126.393 119.914 0.330 0.000 2.427 94 V HA 0.140 4.258 4.120 -0.003 0.000 0.268 94 V C 1.097 177.417 176.094 0.378 0.000 1.046 94 V CA -0.046 62.444 62.300 0.316 0.000 0.970 94 V CB 0.886 32.837 31.823 0.212 0.000 1.001 94 V HN 0.649 nan 8.190 nan 0.000 0.476 95 E N 2.104 122.481 120.200 0.294 0.000 2.127 95 E HA 0.115 4.464 4.350 -0.003 0.000 0.191 95 E C 0.821 177.567 176.600 0.244 0.000 0.964 95 E CA 0.486 57.050 56.400 0.273 0.000 0.832 95 E CB 0.756 30.566 29.700 0.184 0.000 0.790 95 E HN 0.610 nan 8.360 nan 0.000 0.465 96 S N -1.124 114.712 115.700 0.226 0.000 2.685 96 S HA 0.598 5.067 4.470 -0.003 0.000 0.282 96 S C -1.947 172.933 174.600 0.467 0.000 1.159 96 S CA -0.796 57.469 58.200 0.109 0.000 0.833 96 S CB 0.898 64.114 63.200 0.026 0.000 1.151 96 S HN 0.220 nan 8.310 nan 0.000 0.485 97 W N -0.226 121.335 121.300 0.436 0.000 2.923 97 W HA 0.769 5.427 4.660 -0.003 0.000 0.373 97 W C 0.138 176.931 176.519 0.458 0.000 1.205 97 W CA -0.409 57.249 57.345 0.522 0.000 1.180 97 W CB -0.023 29.652 29.460 0.358 0.000 1.477 97 W HN 0.812 nan 8.180 nan 0.000 0.581 98 G N 0.165 109.356 108.800 0.651 0.000 3.142 98 G HA2 0.050 4.008 3.960 -0.003 0.000 0.178 98 G HA3 0.050 4.008 3.960 -0.003 0.000 0.178 98 G C 0.457 175.610 174.900 0.422 0.000 1.941 98 G CA 0.128 45.457 45.100 0.382 0.000 0.902 98 G HN 0.787 nan 8.290 nan 0.000 0.517 99 N N -1.996 116.950 118.700 0.410 0.000 2.412 99 N HA 0.089 4.827 4.740 -0.003 0.000 0.184 99 N C -0.101 175.709 175.510 0.501 0.000 1.101 99 N CA -0.250 53.025 53.050 0.376 0.000 0.881 99 N CB 0.371 39.017 38.487 0.265 0.000 0.969 99 N HN 0.353 nan 8.380 nan 0.000 0.459 100 W N 2.139 123.646 121.300 0.344 0.000 2.830 100 W HA 0.403 5.061 4.660 -0.003 0.000 0.335 100 W C -1.013 175.458 176.519 -0.079 0.000 1.043 100 W CA -1.263 56.174 57.345 0.153 0.000 1.239 100 W CB 1.154 30.666 29.460 0.088 0.000 1.378 100 W HN -0.227 nan 8.180 nan 0.000 0.456 101 R N 7.854 127.745 120.500 -1.016 0.000 2.316 101 R HA 0.289 4.627 4.340 -0.003 0.000 0.314 101 R C -1.972 173.141 176.300 -1.978 0.000 1.069 101 R CA -1.132 53.887 56.100 -1.802 0.000 0.959 101 R CB 0.746 30.163 30.300 -1.473 0.000 0.987 101 R HN 0.234 nan 8.270 nan 0.000 0.446 102 P HA 0.149 nan 4.420 nan 0.000 0.275 102 P C -2.499 173.806 177.300 -1.658 0.000 1.266 102 P CA -1.140 60.794 63.100 -1.943 0.000 0.793 102 P CB 0.970 31.766 31.700 -1.507 0.000 1.074 103 P HA 0.160 nan 4.420 nan 0.000 0.290 103 P C 0.405 177.350 177.300 -0.592 0.000 1.447 103 P CA 0.077 62.306 63.100 -1.451 0.000 1.127 103 P CB 0.079 30.355 31.700 -2.375 0.000 1.555 104 G N 0.251 108.777 108.800 -0.458 0.000 2.326 104 G HA2 0.045 4.003 3.960 -0.003 0.000 0.286 104 G HA3 0.045 4.003 3.960 -0.003 0.000 0.286 104 G C 0.063 174.873 174.900 -0.150 0.000 1.096 104 G CA -0.043 45.036 45.100 -0.035 0.000 1.003 104 G HN 0.736 nan 8.290 nan 0.000 0.503 105 A N -0.873 121.804 122.820 -0.238 0.000 2.602 105 A HA 0.925 5.243 4.320 -0.003 0.000 0.290 105 A C 0.220 177.858 177.584 0.090 0.000 1.114 105 A CA 0.199 52.189 52.037 -0.079 0.000 0.683 105 A CB 0.735 19.673 19.000 -0.103 0.000 1.281 105 A HN 1.027 nan 8.150 nan 0.000 0.416 106 T N 1.655 116.266 114.554 0.096 0.000 2.888 106 T HA 0.353 4.701 4.350 -0.003 0.000 0.301 106 T C 0.676 175.439 174.700 0.105 0.000 1.001 106 T CA 0.734 62.888 62.100 0.089 0.000 1.147 106 T CB 0.514 69.400 68.868 0.030 0.000 0.931 106 T HN 0.841 nan 8.240 nan 0.000 0.541 107 S N 2.212 117.901 115.700 -0.019 0.000 2.548 107 S HA 0.251 4.719 4.470 -0.003 0.000 0.277 107 S C 0.924 175.373 174.600 -0.252 0.000 1.315 107 S CA -0.810 57.157 58.200 -0.388 0.000 1.050 107 S CB 0.054 63.029 63.200 -0.375 0.000 0.918 107 S HN 0.625 nan 8.310 nan 0.000 0.497 108 L N 4.410 125.452 121.223 -0.302 0.000 2.667 108 L HA 0.432 4.770 4.340 -0.003 0.000 0.232 108 L C 1.074 177.864 176.870 -0.133 0.000 1.138 108 L CA 0.129 54.873 54.840 -0.161 0.000 0.921 108 L CB -0.507 41.476 42.059 -0.127 0.000 1.180 108 L HN 0.938 nan 8.230 nan 0.000 0.487 109 G N -0.024 108.674 108.800 -0.170 0.000 2.347 109 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.477 109 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.477 109 G C -1.775 173.069 174.900 -0.093 0.000 1.349 109 G CA -0.779 44.260 45.100 -0.103 0.000 1.000 109 G HN -0.044 nan 8.290 nan 0.000 0.605 110 Q N -1.038 118.737 119.800 -0.041 0.000 2.365 110 Q HA 0.738 5.076 4.340 -0.003 0.000 0.269 110 Q C -0.299 175.715 176.000 0.023 0.000 1.061 110 Q CA -0.887 54.915 55.803 -0.001 0.000 0.816 110 Q CB 2.563 31.300 28.738 -0.002 0.000 1.325 110 Q HN 1.580 nan 8.270 nan 0.000 0.446 111 V N -0.757 119.197 119.914 0.067 0.000 3.078 111 V HA 0.726 4.845 4.120 -0.003 0.000 0.311 111 V C -0.788 175.364 176.094 0.097 0.000 1.138 111 V CA -0.684 61.642 62.300 0.044 0.000 1.007 111 V CB 2.169 33.983 31.823 -0.014 0.000 1.045 111 V HN 0.723 nan 8.190 nan 0.000 0.432 112 T N 4.329 118.913 114.554 0.049 0.000 2.772 112 T HA 0.762 5.110 4.350 -0.003 0.000 0.288 112 T C -0.416 174.304 174.700 0.032 0.000 0.994 112 T CA 0.030 62.178 62.100 0.080 0.000 0.951 112 T CB 0.296 69.190 68.868 0.043 0.000 0.933 112 T HN 0.638 nan 8.240 nan 0.000 0.447 113 I N 2.070 122.699 120.570 0.099 0.000 2.619 113 I HA 0.296 4.464 4.170 -0.003 0.000 0.292 113 I C -0.474 175.717 176.117 0.124 0.000 1.100 113 I CA -0.909 60.370 61.300 -0.035 0.000 1.043 113 I CB 2.159 39.910 38.000 -0.416 0.000 1.239 113 I HN 0.549 nan 8.210 nan 0.000 0.420 114 D N 4.835 125.267 120.400 0.054 0.000 2.708 114 D HA -0.191 4.447 4.640 -0.003 0.000 0.236 114 D C 1.125 177.496 176.300 0.120 0.000 1.146 114 D CA 1.475 55.530 54.000 0.093 0.000 0.662 114 D CB -0.865 40.019 40.800 0.140 0.000 1.059 114 D HN 1.201 nan 8.370 nan 0.000 0.428 115 G N -1.195 107.658 108.800 0.087 0.000 2.175 115 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.265 115 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.265 115 G C 0.592 175.543 174.900 0.086 0.000 0.979 115 G CA 0.769 45.912 45.100 0.071 0.000 0.663 115 G HN 0.945 nan 8.290 nan 0.000 0.533 116 G N -1.361 107.533 108.800 0.156 0.000 2.453 116 G HA2 0.662 4.620 3.960 -0.003 0.000 0.323 116 G HA3 0.662 4.620 3.960 -0.003 0.000 0.323 116 G C -0.461 174.497 174.900 0.096 0.000 1.198 116 G CA 0.248 45.400 45.100 0.086 0.000 0.959 116 G HN 0.472 nan 8.290 nan 0.000 0.482 117 T N 1.010 115.522 114.554 -0.071 0.000 2.799 117 T HA 0.524 4.872 4.350 -0.003 0.000 0.286 117 T C -1.254 173.374 174.700 -0.120 0.000 0.973 117 T CA 0.256 62.358 62.100 0.004 0.000 1.035 117 T CB 0.547 69.414 68.868 -0.002 0.000 0.932 117 T HN 0.326 nan 8.240 nan 0.000 0.469 118 Y N 0.805 121.165 120.300 0.100 0.000 2.477 118 Y HA 0.385 4.933 4.550 -0.002 0.000 0.347 118 Y C 0.161 176.112 175.900 0.086 0.000 0.981 118 Y CA -1.295 56.891 58.100 0.143 0.000 1.033 118 Y CB 1.557 40.164 38.460 0.245 0.000 1.245 118 Y HN 0.524 nan 8.280 nan 0.000 0.455 119 D N 2.969 123.502 120.400 0.222 0.000 2.175 119 D HA 0.449 5.088 4.640 -0.003 0.000 0.248 119 D C -0.503 175.771 176.300 -0.042 0.000 1.047 119 D CA -0.096 53.896 54.000 -0.013 0.000 0.883 119 D CB 2.052 42.796 40.800 -0.093 0.000 1.180 119 D HN 0.410 nan 8.370 nan 0.000 0.438 120 I N 2.304 122.727 120.570 -0.245 0.000 2.412 120 I HA 0.291 4.459 4.170 -0.003 0.000 0.296 120 I C -0.810 175.049 176.117 -0.429 0.000 0.987 120 I CA -0.630 60.613 61.300 -0.095 0.000 1.180 120 I CB 0.810 38.854 38.000 0.074 0.000 1.340 120 I HN 0.224 nan 8.210 nan 0.000 0.455 121 Y N 4.370 124.680 120.300 0.016 0.000 2.581 121 Y HA 0.600 5.148 4.550 -0.003 0.000 0.345 121 Y C -0.315 175.609 175.900 0.040 0.000 1.036 121 Y CA -1.040 57.038 58.100 -0.038 0.000 1.042 121 Y CB 1.546 39.895 38.460 -0.185 0.000 1.289 121 Y HN 0.381 nan 8.280 nan 0.000 0.471 122 R N 1.465 122.089 120.500 0.205 0.000 2.561 122 R HA 0.684 5.022 4.340 -0.003 0.000 0.297 122 R C -1.271 175.151 176.300 0.202 0.000 0.969 122 R CA -0.251 55.978 56.100 0.215 0.000 0.879 122 R CB 1.704 32.061 30.300 0.096 0.000 1.178 122 R HN 0.992 nan 8.270 nan 0.000 0.445 123 T N -0.530 114.186 114.554 0.270 0.000 2.864 123 T HA 0.629 4.978 4.350 -0.003 0.000 0.289 123 T C -0.540 174.240 174.700 0.132 0.000 1.082 123 T CA -0.624 61.583 62.100 0.178 0.000 1.009 123 T CB 2.064 71.065 68.868 0.223 0.000 1.234 123 T HN 0.379 nan 8.240 nan 0.000 0.526 124 T N 1.236 115.821 114.554 0.051 0.000 2.912 124 T HA 0.671 5.019 4.350 -0.003 0.000 0.299 124 T C -1.003 173.624 174.700 -0.121 0.000 1.052 124 T CA -0.945 61.133 62.100 -0.036 0.000 0.996 124 T CB 1.497 70.347 68.868 -0.028 0.000 1.070 124 T HN 0.527 nan 8.240 nan 0.000 0.465 125 R N 1.641 121.944 120.500 -0.329 0.000 2.534 125 R HA 0.665 5.003 4.340 -0.003 0.000 0.301 125 R C -1.311 174.717 176.300 -0.453 0.000 0.961 125 R CA -0.681 55.162 56.100 -0.429 0.000 0.871 125 R CB 2.212 32.092 30.300 -0.701 0.000 1.170 125 R HN 0.406 nan 8.270 nan 0.000 0.446 126 V N 3.847 123.622 119.914 -0.231 0.000 2.417 126 V HA 0.184 4.302 4.120 -0.003 0.000 0.291 126 V C 0.307 176.357 176.094 -0.074 0.000 1.024 126 V CA -0.977 61.238 62.300 -0.141 0.000 0.861 126 V CB 1.364 33.145 31.823 -0.070 0.000 0.985 126 V HN 0.773 nan 8.190 nan 0.000 0.436 127 N N 3.927 122.606 118.700 -0.035 0.000 2.669 127 N HA -0.162 4.576 4.740 -0.003 0.000 0.266 127 N C -0.144 175.407 175.510 0.069 0.000 1.024 127 N CA 0.799 53.870 53.050 0.034 0.000 0.766 127 N CB -0.301 38.205 38.487 0.032 0.000 0.898 127 N HN 0.692 nan 8.380 nan 0.000 0.548 128 Q N -0.603 119.265 119.800 0.113 0.000 2.359 128 Q HA 0.564 4.902 4.340 -0.003 0.000 0.275 128 Q C -2.266 173.894 176.000 0.267 0.000 1.082 128 Q CA -1.709 54.208 55.803 0.189 0.000 0.849 128 Q CB 1.024 29.869 28.738 0.177 0.000 1.377 128 Q HN 0.053 nan 8.270 nan 0.000 0.452 129 P HA 0.047 nan 4.420 nan 0.000 0.267 129 P C -0.636 176.644 177.300 -0.034 0.000 1.200 129 P CA 0.384 63.510 63.100 0.043 0.000 0.772 129 P CB 0.700 32.370 31.700 -0.050 0.000 0.855 130 S N 1.266 116.808 115.700 -0.263 0.000 2.643 130 S HA 0.333 4.801 4.470 -0.003 0.000 0.270 130 S C 0.907 174.993 174.600 -0.856 0.000 1.166 130 S CA -0.780 56.981 58.200 -0.732 0.000 0.815 130 S CB 0.224 63.035 63.200 -0.649 0.000 1.139 130 S HN 0.366 nan 8.310 nan 0.000 0.472 131 I N 0.008 119.759 120.570 -1.364 0.000 2.916 131 I HA 0.099 4.267 4.170 -0.003 0.000 0.267 131 I C 1.325 177.125 176.117 -0.528 0.000 1.263 131 I CA 1.134 61.888 61.300 -0.910 0.000 1.471 131 I CB -0.528 36.852 38.000 -1.033 0.000 1.089 131 I HN 0.550 nan 8.210 nan 0.000 0.468 132 V N -1.316 118.324 119.914 -0.457 0.000 3.276 132 V HA 0.802 4.920 4.120 -0.003 0.000 0.319 132 V C 0.668 176.657 176.094 -0.173 0.000 1.427 132 V CA 0.007 62.152 62.300 -0.258 0.000 1.102 132 V CB -0.940 30.763 31.823 -0.200 0.000 1.020 132 V HN 0.705 nan 8.190 nan 0.000 0.456 133 G N 0.254 108.942 108.800 -0.187 0.000 2.549 133 G HA2 -0.081 3.877 3.960 -0.003 0.000 0.404 133 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.404 133 G C -0.354 174.521 174.900 -0.042 0.000 1.292 133 G CA -0.415 44.629 45.100 -0.093 0.000 0.935 133 G HN 0.559 nan 8.290 nan 0.000 0.512 134 T N 1.077 115.639 114.554 0.013 0.000 2.871 134 T HA 0.563 4.911 4.350 -0.003 0.000 0.296 134 T C 0.749 175.501 174.700 0.085 0.000 0.998 134 T CA 1.660 63.799 62.100 0.065 0.000 1.162 134 T CB 0.422 69.326 68.868 0.061 0.000 0.947 134 T HN 2.054 nan 8.240 nan 0.000 0.536 135 A N 3.241 126.164 122.820 0.170 0.000 2.581 135 A HA 0.741 5.059 4.320 -0.003 0.000 0.290 135 A C -0.414 177.324 177.584 0.255 0.000 1.119 135 A CA -0.940 51.222 52.037 0.209 0.000 0.670 135 A CB 1.433 20.564 19.000 0.218 0.000 1.280 135 A HN 0.577 nan 8.150 nan 0.000 0.425 136 T N 1.440 116.102 114.554 0.179 0.000 2.797 136 T HA 0.733 5.081 4.350 -0.003 0.000 0.279 136 T C -0.997 173.769 174.700 0.111 0.000 0.991 136 T CA 0.094 62.189 62.100 -0.008 0.000 0.979 136 T CB 0.074 68.933 68.868 -0.016 0.000 0.943 136 T HN 1.089 nan 8.240 nan 0.000 0.444 137 F N -0.295 119.678 119.950 0.038 0.000 2.713 137 F HA 0.668 5.194 4.527 -0.003 0.000 0.311 137 F C -1.047 174.739 175.800 -0.024 0.000 1.141 137 F CA -1.421 56.587 58.000 0.012 0.000 0.939 137 F CB 0.760 39.788 39.000 0.047 0.000 1.325 137 F HN 0.207 nan 8.300 nan 0.000 0.453 138 D N 0.752 121.223 120.400 0.118 0.000 2.340 138 D HA 0.393 5.031 4.640 -0.003 0.000 0.251 138 D C -0.990 175.293 176.300 -0.027 0.000 1.080 138 D CA -0.153 53.866 54.000 0.032 0.000 0.971 138 D CB 1.448 42.291 40.800 0.072 0.000 1.137 138 D HN 0.623 nan 8.370 nan 0.000 0.475 139 Q N 0.214 120.008 119.800 -0.010 0.000 2.356 139 Q HA 0.387 4.726 4.340 -0.003 0.000 0.270 139 Q C -1.155 174.826 176.000 -0.031 0.000 1.058 139 Q CA -0.875 54.837 55.803 -0.151 0.000 0.802 139 Q CB 1.996 30.741 28.738 0.012 0.000 1.303 139 Q HN 0.332 nan 8.270 nan 0.000 0.444 140 Y N 0.653 120.690 120.300 -0.437 0.000 2.377 140 Y HA 0.496 5.044 4.550 -0.003 0.000 0.339 140 Y C -0.847 174.611 175.900 -0.737 0.000 1.011 140 Y CA -1.580 56.133 58.100 -0.644 0.000 1.093 140 Y CB 0.930 38.697 38.460 -1.154 0.000 1.201 140 Y HN 0.551 nan 8.280 nan 0.000 0.455 141 W N 0.162 121.262 121.300 -0.332 0.000 2.936 141 W HA 0.715 5.373 4.660 -0.002 0.000 0.338 141 W C -0.701 175.944 176.519 0.210 0.000 1.121 141 W CA -0.806 56.522 57.345 -0.029 0.000 1.209 141 W CB 1.907 31.370 29.460 0.006 0.000 1.420 141 W HN 0.196 nan 8.180 nan 0.000 0.516 142 S N 1.349 117.458 115.700 0.682 0.000 2.707 142 S HA 0.672 5.140 4.470 -0.003 0.000 0.303 142 S C -1.325 173.630 174.600 0.592 0.000 1.132 142 S CA -0.638 57.960 58.200 0.663 0.000 1.046 142 S CB 1.166 64.712 63.200 0.577 0.000 1.004 142 S HN 0.207 nan 8.310 nan 0.000 0.483 143 V N 4.257 124.501 119.914 0.549 0.000 2.444 143 V HA 0.459 4.578 4.120 -0.003 0.000 0.294 143 V C 0.379 176.637 176.094 0.273 0.000 1.022 143 V CA -0.917 61.585 62.300 0.337 0.000 0.850 143 V CB 1.533 33.362 31.823 0.011 0.000 0.992 143 V HN 0.765 nan 8.190 nan 0.000 0.426 144 R N 2.040 122.650 120.500 0.183 0.000 2.679 144 R HA 0.107 4.445 4.340 -0.003 0.000 0.268 144 R C 1.557 177.895 176.300 0.064 0.000 1.044 144 R CA 0.728 56.701 56.100 -0.211 0.000 1.105 144 R CB 0.887 31.075 30.300 -0.187 0.000 0.989 144 R HN 0.958 nan 8.270 nan 0.000 0.447 145 T N -1.339 113.207 114.554 -0.013 0.000 3.035 145 T HA 0.048 4.397 4.350 -0.003 0.000 0.268 145 T C 0.368 175.206 174.700 0.230 0.000 1.109 145 T CA 0.390 62.543 62.100 0.088 0.000 1.119 145 T CB 0.225 69.109 68.868 0.028 0.000 0.900 145 T HN 0.321 nan 8.240 nan 0.000 0.503 146 S N 0.082 115.901 115.700 0.199 0.000 2.564 146 S HA 0.461 4.929 4.470 -0.003 0.000 0.274 146 S C -1.011 173.582 174.600 -0.013 0.000 1.124 146 S CA -1.130 57.145 58.200 0.124 0.000 0.869 146 S CB 2.204 65.425 63.200 0.035 0.000 1.105 146 S HN 0.297 nan 8.310 nan 0.000 0.472 147 K N 1.619 121.853 120.400 -0.277 0.000 2.382 147 K HA 0.376 4.694 4.320 -0.003 0.000 0.275 147 K C -0.103 176.437 176.600 -0.099 0.000 1.009 147 K CA -0.014 56.071 56.287 -0.337 0.000 0.970 147 K CB 0.485 32.669 32.500 -0.527 0.000 0.934 147 K HN 0.334 nan 8.250 nan 0.000 0.479 148 R N 0.605 121.101 120.500 -0.006 0.000 2.673 148 R HA 0.193 4.532 4.340 -0.003 0.000 0.281 148 R C -0.075 176.308 176.300 0.139 0.000 0.991 148 R CA -0.426 55.715 56.100 0.068 0.000 0.896 148 R CB 2.044 32.422 30.300 0.130 0.000 1.201 148 R HN 0.844 nan 8.270 nan 0.000 0.457 149 T N -2.898 111.724 114.554 0.113 0.000 3.170 149 T HA 0.174 4.522 4.350 -0.003 0.000 0.288 149 T C -0.111 174.606 174.700 0.029 0.000 0.992 149 T CA -0.284 61.921 62.100 0.176 0.000 0.909 149 T CB 0.098 69.050 68.868 0.140 0.000 1.133 149 T HN 0.511 nan 8.240 nan 0.000 0.530 150 S N -1.053 114.493 115.700 -0.256 0.000 2.542 150 S HA 0.815 5.283 4.470 -0.003 0.000 0.276 150 S C -0.256 173.974 174.600 -0.616 0.000 1.148 150 S CA -0.211 57.579 58.200 -0.683 0.000 0.886 150 S CB 1.501 64.519 63.200 -0.303 0.000 1.109 150 S HN 1.400 nan 8.310 nan 0.000 0.458 151 G N 0.834 109.179 108.800 -0.759 0.000 2.339 151 G HA2 0.411 4.369 3.960 -0.003 0.000 0.275 151 G HA3 0.411 4.369 3.960 -0.003 0.000 0.275 151 G C -1.246 173.581 174.900 -0.120 0.000 1.323 151 G CA -0.174 44.756 45.100 -0.283 0.000 0.927 151 G HN 1.110 nan 8.290 nan 0.000 0.486 152 T N -0.050 114.533 114.554 0.050 0.000 2.829 152 T HA 0.632 4.981 4.350 -0.003 0.000 0.280 152 T C -0.643 174.147 174.700 0.150 0.000 0.999 152 T CA -0.361 61.802 62.100 0.104 0.000 0.983 152 T CB 1.859 70.754 68.868 0.045 0.000 0.968 152 T HN 0.848 nan 8.240 nan 0.000 0.446 153 V N 3.332 123.318 119.914 0.121 0.000 2.407 153 V HA 0.316 4.434 4.120 -0.003 0.000 0.291 153 V C 0.284 176.350 176.094 -0.047 0.000 1.018 153 V CA -0.771 61.563 62.300 0.058 0.000 0.842 153 V CB 1.723 33.546 31.823 0.000 0.000 0.996 153 V HN 1.003 nan 8.190 nan 0.000 0.426 154 T N 4.958 119.480 114.554 -0.052 0.000 3.414 154 T HA 0.113 4.461 4.350 -0.003 0.000 0.304 154 T C 1.517 176.087 174.700 -0.216 0.000 1.241 154 T CA -0.126 61.897 62.100 -0.129 0.000 1.076 154 T CB 0.638 69.432 68.868 -0.124 0.000 1.134 154 T HN 0.421 nan 8.240 nan 0.000 0.759 155 V N 3.179 122.898 119.914 -0.325 0.000 2.278 155 V HA -0.254 3.864 4.120 -0.003 0.000 0.251 155 V C 2.923 178.382 176.094 -1.059 0.000 1.062 155 V CA 2.560 64.481 62.300 -0.631 0.000 1.038 155 V CB -1.295 30.145 31.823 -0.639 0.000 0.646 155 V HN 0.913 nan 8.190 nan 0.000 0.447 156 T N -2.560 111.523 114.554 -0.785 0.000 2.929 156 T HA -0.190 4.158 4.350 -0.003 0.000 0.271 156 T C 1.432 175.851 174.700 -0.469 0.000 1.085 156 T CA 1.471 63.184 62.100 -0.645 0.000 1.125 156 T CB -0.434 68.336 68.868 -0.164 0.000 0.874 156 T HN 0.417 nan 8.240 nan 0.000 0.494 157 D N 0.721 120.859 120.400 -0.436 0.000 2.183 157 D HA -0.051 4.588 4.640 -0.003 0.000 0.203 157 D C 2.127 178.060 176.300 -0.613 0.000 0.969 157 D CA 0.856 54.611 54.000 -0.409 0.000 0.842 157 D CB -0.313 40.259 40.800 -0.381 0.000 0.957 157 D HN 0.540 nan 8.370 nan 0.000 0.484 158 H N -0.711 117.888 119.070 -0.785 0.000 2.395 158 H HA -0.060 4.494 4.556 -0.003 0.000 0.299 158 H C 1.839 176.280 175.328 -1.479 0.000 1.070 158 H CA 0.704 56.082 56.048 -1.117 0.000 1.356 158 H CB -0.111 28.921 29.762 -1.216 0.000 1.401 158 H HN 0.162 nan 8.280 nan 0.000 0.524 159 F N 1.227 120.388 119.950 -1.315 0.000 2.126 159 F HA -0.135 4.390 4.527 -0.003 0.000 0.299 159 F C 2.706 177.894 175.800 -1.019 0.000 1.096 159 F CA 0.875 58.024 58.000 -1.418 0.000 1.255 159 F CB -0.810 37.085 39.000 -1.842 0.000 0.997 159 F HN 0.077 nan 8.300 nan 0.000 0.479 160 R N 0.397 120.614 120.500 -0.470 0.000 2.075 160 R HA -0.088 4.251 4.340 -0.003 0.000 0.232 160 R C 2.334 178.569 176.300 -0.108 0.000 1.126 160 R CA 1.244 57.293 56.100 -0.084 0.000 0.963 160 R CB -0.393 29.917 30.300 0.018 0.000 0.858 160 R HN 0.181 nan 8.270 nan 0.000 0.435 161 A N 0.522 123.192 122.820 -0.249 0.000 1.933 161 A HA -0.167 4.151 4.320 -0.003 0.000 0.218 161 A C 1.704 179.302 177.584 0.023 0.000 1.175 161 A CA 1.209 53.156 52.037 -0.150 0.000 0.628 161 A CB -0.796 18.056 19.000 -0.246 0.000 0.814 161 A HN 0.506 nan 8.150 nan 0.000 0.444 162 W N -0.415 120.802 121.300 -0.139 0.000 2.379 162 W HA 0.018 4.676 4.660 -0.003 0.000 0.307 162 W C 2.827 179.231 176.519 -0.192 0.000 1.200 162 W CA 0.550 57.779 57.345 -0.195 0.000 1.297 162 W CB -1.407 27.902 29.460 -0.253 0.000 1.140 162 W HN 0.430 nan 8.180 nan 0.000 0.507 163 A N 0.842 123.725 122.820 0.105 0.000 1.908 163 A HA -0.265 4.053 4.320 -0.003 0.000 0.218 163 A C 1.865 179.491 177.584 0.070 0.000 1.181 163 A CA 2.059 54.163 52.037 0.111 0.000 0.627 163 A CB -1.338 17.813 19.000 0.251 0.000 0.818 163 A HN 0.479 nan 8.150 nan 0.000 0.445 164 N N -0.874 117.860 118.700 0.057 0.000 2.272 164 N HA -0.139 4.599 4.740 -0.003 0.000 0.185 164 N C 1.203 176.721 175.510 0.013 0.000 1.014 164 N CA 0.895 53.964 53.050 0.031 0.000 0.870 164 N CB -0.110 38.386 38.487 0.015 0.000 0.975 164 N HN 0.434 nan 8.380 nan 0.000 0.433 165 R N -0.104 120.401 120.500 0.008 0.000 2.480 165 R HA 0.145 4.483 4.340 -0.003 0.000 0.277 165 R C 0.703 176.974 176.300 -0.048 0.000 1.008 165 R CA 0.172 56.260 56.100 -0.020 0.000 1.090 165 R CB 0.597 30.883 30.300 -0.022 0.000 1.234 165 R HN 0.166 nan 8.270 nan 0.000 0.549 166 G N 0.997 109.777 108.800 -0.035 0.000 2.143 166 G HA2 -0.267 3.692 3.960 -0.003 0.000 0.249 166 G HA3 -0.267 3.692 3.960 -0.003 0.000 0.249 166 G C 0.038 174.879 174.900 -0.098 0.000 0.981 166 G CA -0.303 44.772 45.100 -0.042 0.000 0.665 166 G HN 0.244 nan 8.290 nan 0.000 0.528 167 L N 1.230 122.330 121.223 -0.205 0.000 2.288 167 L HA 0.342 4.680 4.340 -0.003 0.000 0.283 167 L C 0.463 177.203 176.870 -0.215 0.000 1.072 167 L CA -0.841 53.687 54.840 -0.520 0.000 0.862 167 L CB 0.783 42.138 42.059 -1.173 0.000 1.245 167 L HN 0.190 nan 8.230 nan 0.000 0.432 168 N N 3.190 121.920 118.700 0.050 0.000 2.470 168 N HA 0.307 5.045 4.740 -0.003 0.000 0.268 168 N C -0.963 174.750 175.510 0.339 0.000 1.136 168 N CA -0.269 52.899 53.050 0.197 0.000 0.961 168 N CB 0.854 39.437 38.487 0.160 0.000 1.067 168 N HN 0.327 nan 8.380 nan 0.000 0.468 169 L N 3.178 124.581 121.223 0.301 0.000 2.317 169 L HA 0.699 5.037 4.340 -0.003 0.000 0.281 169 L C 0.876 177.878 176.870 0.220 0.000 1.024 169 L CA -0.208 54.740 54.840 0.180 0.000 0.810 169 L CB 1.356 43.284 42.059 -0.217 0.000 1.240 169 L HN 0.689 nan 8.230 nan 0.000 0.427 170 G N 2.050 110.921 108.800 0.118 0.000 2.829 170 G HA2 0.216 4.175 3.960 -0.003 0.000 0.173 170 G HA3 0.216 4.175 3.960 -0.003 0.000 0.173 170 G C -0.654 174.312 174.900 0.110 0.000 1.476 170 G CA -0.364 44.802 45.100 0.110 0.000 1.072 170 G HN 0.523 nan 8.290 nan 0.000 0.577 171 T N 2.086 116.683 114.554 0.072 0.000 2.769 171 T HA 0.236 4.584 4.350 -0.003 0.000 0.293 171 T C 0.437 175.190 174.700 0.088 0.000 0.931 171 T CA -0.096 62.045 62.100 0.069 0.000 1.139 171 T CB 0.294 69.187 68.868 0.042 0.000 0.881 171 T HN 0.109 nan 8.240 nan 0.000 0.532 172 I N 3.825 124.463 120.570 0.113 0.000 2.533 172 I HA 0.073 4.241 4.170 -0.003 0.000 0.284 172 I C 1.274 177.504 176.117 0.188 0.000 1.109 172 I CA -0.019 61.376 61.300 0.158 0.000 1.412 172 I CB 0.701 38.781 38.000 0.133 0.000 1.396 172 I HN 0.725 nan 8.210 nan 0.000 0.543 173 D N 4.567 125.072 120.400 0.175 0.000 2.259 173 D HA 0.015 4.653 4.640 -0.003 0.000 0.216 173 D C 0.269 176.653 176.300 0.139 0.000 0.961 173 D CA 0.784 54.841 54.000 0.096 0.000 0.878 173 D CB 0.695 41.489 40.800 -0.011 0.000 1.009 173 D HN 0.708 nan 8.370 nan 0.000 0.490 174 Q N -0.535 119.399 119.800 0.224 0.000 2.472 174 Q HA 0.450 4.788 4.340 -0.003 0.000 0.281 174 Q C -1.544 174.683 176.000 0.379 0.000 0.997 174 Q CA -0.862 55.102 55.803 0.268 0.000 0.828 174 Q CB 1.529 30.308 28.738 0.067 0.000 1.443 174 Q HN 0.060 nan 8.270 nan 0.000 0.390 175 I N 1.893 122.772 120.570 0.515 0.000 2.512 175 I HA 0.541 4.710 4.170 -0.003 0.000 0.287 175 I C -0.719 175.742 176.117 0.574 0.000 1.069 175 I CA -0.561 61.068 61.300 0.548 0.000 1.056 175 I CB 2.305 40.692 38.000 0.645 0.000 1.229 175 I HN 0.946 nan 8.210 nan 0.000 0.429 176 T N 3.023 117.848 114.554 0.450 0.000 2.865 176 T HA 0.666 5.014 4.350 -0.003 0.000 0.294 176 T C -1.142 173.784 174.700 0.377 0.000 1.119 176 T CA -0.812 61.581 62.100 0.488 0.000 1.007 176 T CB 2.155 71.273 68.868 0.417 0.000 1.225 176 T HN 0.275 nan 8.240 nan 0.000 0.515 177 L N 1.508 122.973 121.223 0.403 0.000 2.272 177 L HA 0.761 5.099 4.340 -0.003 0.000 0.289 177 L C -0.535 176.546 176.870 0.352 0.000 1.032 177 L CA -0.643 54.374 54.840 0.294 0.000 0.810 177 L CB 0.387 42.647 42.059 0.335 0.000 1.205 177 L HN 1.121 nan 8.230 nan 0.000 0.422 178 C N 5.005 124.456 119.300 0.253 0.000 2.712 178 C HA 0.854 5.312 4.460 -0.003 0.000 0.308 178 C C -0.925 174.216 174.990 0.252 0.000 1.201 178 C CA -0.510 58.649 59.018 0.235 0.000 1.554 178 C CB 1.726 29.480 27.740 0.023 0.000 2.117 178 C HN 0.640 nan 8.230 nan 0.000 0.480 179 V N 4.611 124.717 119.914 0.321 0.000 2.409 179 V HA 0.518 4.637 4.120 -0.003 0.000 0.291 179 V C -0.227 175.960 176.094 0.154 0.000 1.020 179 V CA -0.196 62.290 62.300 0.311 0.000 0.848 179 V CB 1.324 33.437 31.823 0.482 0.000 0.990 179 V HN 0.912 nan 8.190 nan 0.000 0.430 180 E N 2.849 123.095 120.200 0.077 0.000 2.227 180 E HA 0.757 5.105 4.350 -0.003 0.000 0.268 180 E C -0.289 176.128 176.600 -0.305 0.000 0.907 180 E CA -0.560 55.780 56.400 -0.100 0.000 0.786 180 E CB 2.211 31.959 29.700 0.080 0.000 1.191 180 E HN 0.803 nan 8.360 nan 0.000 0.411 181 G N 2.047 110.567 108.800 -0.467 0.000 2.524 181 G HA2 0.454 4.412 3.960 -0.003 0.000 0.310 181 G HA3 0.454 4.412 3.960 -0.003 0.000 0.310 181 G C -2.125 172.730 174.900 -0.076 0.000 1.279 181 G CA -0.438 44.390 45.100 -0.455 0.000 0.974 181 G HN 0.429 nan 8.290 nan 0.000 0.484 182 Y N 0.795 121.070 120.300 -0.042 0.000 2.322 182 Y HA 0.353 4.901 4.550 -0.003 0.000 0.324 182 Y C 0.516 176.462 175.900 0.076 0.000 1.027 182 Y CA -0.479 57.625 58.100 0.005 0.000 1.179 182 Y CB 1.411 39.858 38.460 -0.022 0.000 1.136 182 Y HN 0.784 nan 8.280 nan 0.000 0.449 183 Q N 3.108 122.671 119.800 -0.395 0.000 2.423 183 Q HA -0.222 4.116 4.340 -0.003 0.000 0.332 183 Q C -0.447 175.556 176.000 0.004 0.000 1.355 183 Q CA 1.372 57.024 55.803 -0.252 0.000 0.947 183 Q CB -1.238 27.254 28.738 -0.409 0.000 1.189 183 Q HN 0.743 nan 8.270 nan 0.000 0.418 184 S N -2.340 113.450 115.700 0.150 0.000 2.800 184 S HA 0.811 5.280 4.470 -0.003 0.000 0.293 184 S C -0.591 174.165 174.600 0.260 0.000 1.209 184 S CA -0.293 58.035 58.200 0.214 0.000 0.884 184 S CB 2.140 65.522 63.200 0.304 0.000 1.244 184 S HN 0.573 nan 8.310 nan 0.000 0.540 185 S N -0.953 114.767 115.700 0.034 0.000 2.661 185 S HA 1.021 5.490 4.470 -0.003 0.000 0.285 185 S C 0.047 174.118 174.600 -0.881 0.000 1.138 185 S CA -0.316 57.631 58.200 -0.421 0.000 0.855 185 S CB 1.040 64.087 63.200 -0.257 0.000 1.136 185 S HN 2.448 nan 8.310 nan 0.000 0.484 186 G N -0.000 107.911 108.800 -1.480 0.000 2.324 186 G HA2 0.534 4.492 3.960 -0.003 0.000 0.293 186 G HA3 0.534 4.492 3.960 -0.003 0.000 0.293 186 G C -1.108 172.980 174.900 -1.353 0.000 1.297 186 G CA -0.092 44.167 45.100 -1.402 0.000 0.853 186 G HN 1.968 nan 8.290 nan 0.000 0.535 187 S N -1.502 113.767 115.700 -0.717 0.000 2.570 187 S HA 1.019 5.487 4.470 -0.003 0.000 0.270 187 S C -0.521 174.112 174.600 0.055 0.000 1.149 187 S CA 0.216 58.265 58.200 -0.251 0.000 0.837 187 S CB 1.753 64.843 63.200 -0.183 0.000 1.124 187 S HN 2.614 nan 8.310 nan 0.000 0.465 188 A N 1.117 124.040 122.820 0.173 0.000 2.589 188 A HA 0.817 5.135 4.320 -0.003 0.000 0.296 188 A C -1.556 176.075 177.584 0.079 0.000 1.062 188 A CA -0.717 51.457 52.037 0.228 0.000 0.686 188 A CB 1.615 20.889 19.000 0.456 0.000 1.282 188 A HN 0.868 nan 8.150 nan 0.000 0.404 189 N N 0.973 119.690 118.700 0.029 0.000 2.549 189 N HA 0.518 5.257 4.740 -0.003 0.000 0.281 189 N C -1.751 173.690 175.510 -0.115 0.000 1.084 189 N CA -0.320 52.700 53.050 -0.050 0.000 0.862 189 N CB 0.629 39.113 38.487 -0.006 0.000 1.333 189 N HN 0.445 nan 8.380 nan 0.000 0.523 190 I N 2.389 122.762 120.570 -0.329 0.000 2.363 190 I HA 0.132 4.300 4.170 -0.003 0.000 0.292 190 I C 1.588 177.633 176.117 -0.121 0.000 1.075 190 I CA 0.104 61.232 61.300 -0.288 0.000 1.333 190 I CB 0.973 38.580 38.000 -0.655 0.000 1.415 190 I HN 0.626 nan 8.210 nan 0.000 0.502 191 T N 2.267 116.800 114.554 -0.035 0.000 3.069 191 T HA 0.215 4.563 4.350 -0.003 0.000 0.252 191 T C 0.378 175.090 174.700 0.019 0.000 1.053 191 T CA -0.216 61.874 62.100 -0.016 0.000 0.964 191 T CB -0.008 68.844 68.868 -0.028 0.000 1.005 191 T HN 0.581 nan 8.240 nan 0.000 0.532 192 Q N 0.417 120.252 119.800 0.059 0.000 2.378 192 Q HA 0.409 4.747 4.340 -0.003 0.000 0.262 192 Q C -2.230 173.881 176.000 0.186 0.000 0.978 192 Q CA -0.559 55.303 55.803 0.098 0.000 0.918 192 Q CB 1.412 30.190 28.738 0.066 0.000 1.415 192 Q HN 0.123 nan 8.270 nan 0.000 0.409 193 N N 2.121 120.963 118.700 0.236 0.000 2.732 193 N HA 0.222 4.960 4.740 -0.003 0.000 0.235 193 N C -1.931 173.901 175.510 0.537 0.000 1.466 193 N CA 0.032 53.311 53.050 0.382 0.000 0.751 193 N CB 1.479 40.227 38.487 0.436 0.000 1.317 193 N HN 0.476 nan 8.380 nan 0.000 0.525 194 T N 1.905 116.695 114.554 0.393 0.000 2.806 194 T HA 0.428 4.777 4.350 -0.003 0.000 0.290 194 T C -0.379 174.554 174.700 0.388 0.000 0.966 194 T CA 0.081 62.434 62.100 0.423 0.000 1.060 194 T CB 0.285 69.302 68.868 0.247 0.000 0.927 194 T HN 0.100 nan 8.240 nan 0.000 0.485 195 F N 1.823 121.894 119.950 0.202 0.000 2.421 195 F HA 0.572 5.097 4.527 -0.003 0.000 0.337 195 F C 0.776 176.640 175.800 0.107 0.000 1.105 195 F CA -0.836 57.251 58.000 0.144 0.000 1.049 195 F CB 1.834 40.900 39.000 0.111 0.000 1.139 195 F HN 0.420 nan 8.300 nan 0.000 0.479 196 S N 3.539 119.368 115.700 0.215 0.000 2.594 196 S HA 0.469 4.937 4.470 -0.003 0.000 0.296 196 S C -1.179 173.498 174.600 0.129 0.000 1.124 196 S CA -0.515 57.773 58.200 0.146 0.000 1.011 196 S CB 1.048 64.301 63.200 0.088 0.000 1.016 196 S HN 0.744 nan 8.310 nan 0.000 0.485 197 Q N 2.795 122.672 119.800 0.128 0.000 2.375 197 Q HA 0.734 5.073 4.340 -0.003 0.000 0.271 197 Q C -1.489 174.557 176.000 0.076 0.000 1.074 197 Q CA -0.597 55.274 55.803 0.113 0.000 0.808 197 Q CB 1.733 30.567 28.738 0.159 0.000 1.327 197 Q HN 0.783 nan 8.270 nan 0.000 0.441 198 S N 1.021 116.755 115.700 0.056 0.000 2.533 198 S HA 0.601 5.069 4.470 -0.003 0.000 0.271 198 S C -0.570 174.048 174.600 0.031 0.000 1.143 198 S CA -0.673 57.551 58.200 0.040 0.000 0.891 198 S CB 1.429 64.647 63.200 0.030 0.000 1.105 198 S HN 0.716 nan 8.310 nan 0.000 0.468 199 S N 0.000 115.715 115.700 0.025 0.000 2.498 199 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 199 S CA 0.000 58.209 58.200 0.016 0.000 1.107 199 S CB 0.000 63.208 63.200 0.013 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517