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 1tab_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.103 176.117 -0.024 0.000 1.063 16 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 16 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 17 V N 3.868 123.782 119.914 0.001 0.000 2.417 17 V HA 0.716 4.836 4.120 -0.000 0.000 0.291 17 V C 0.952 177.064 176.094 0.029 0.000 1.024 17 V CA 0.523 62.827 62.300 0.007 0.000 0.861 17 V CB 1.339 33.168 31.823 0.010 0.000 0.985 17 V HN 1.170 nan 8.190 nan 0.000 0.436 18 G N 3.712 112.526 108.800 0.024 0.000 2.143 18 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.249 18 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.249 18 G C 0.485 175.420 174.900 0.059 0.000 0.981 18 G CA 0.169 45.290 45.100 0.036 0.000 0.665 18 G HN 1.267 nan 8.290 nan 0.000 0.528 19 G N -0.653 108.172 108.800 0.042 0.000 2.543 19 G HA2 0.847 4.807 3.960 -0.000 0.000 0.267 19 G HA3 0.847 4.807 3.960 -0.000 0.000 0.267 19 G C -0.342 174.630 174.900 0.120 0.000 1.406 19 G CA -0.287 44.838 45.100 0.041 0.000 1.048 19 G HN 1.510 nan 8.290 nan 0.000 0.548 20 Y N -3.133 117.154 120.300 -0.022 0.000 2.625 20 Y HA 0.660 5.210 4.550 -0.000 0.000 0.338 20 Y C -0.303 175.573 175.900 -0.039 0.000 1.123 20 Y CA -1.368 56.717 58.100 -0.024 0.000 1.046 20 Y CB 0.585 39.035 38.460 -0.018 0.000 1.299 20 Y HN 0.467 nan 8.280 nan 0.000 0.464 21 T N 2.093 116.713 114.554 0.110 0.000 2.799 21 T HA 0.116 4.466 4.350 -0.000 0.000 0.296 21 T C 0.873 175.593 174.700 0.034 0.000 0.947 21 T CA -0.235 61.869 62.100 0.006 0.000 1.141 21 T CB 0.415 69.320 68.868 0.061 0.000 0.891 21 T HN 0.921 nan 8.240 nan 0.000 0.533 22 c N 2.735 121.237 118.600 -0.164 0.000 2.413 22 c HA 0.366 4.936 4.570 -0.000 0.000 0.278 22 c C 1.702 175.823 174.090 0.051 0.000 1.224 22 c CA 0.635 56.890 56.329 -0.124 0.000 1.732 22 c CB -1.576 40.800 42.510 -0.224 0.000 2.050 22 c HN 1.239 nan 8.230 nan 0.000 0.463 23 G N -1.303 107.502 108.800 0.009 0.000 2.402 23 G HA2 0.478 4.438 3.960 -0.000 0.000 0.666 23 G HA3 0.478 4.438 3.960 -0.000 0.000 0.666 23 G C -0.562 174.342 174.900 0.006 0.000 1.402 23 G CA -0.460 44.658 45.100 0.029 0.000 0.920 23 G HN 1.079 nan 8.290 nan 0.000 0.651 24 A N 1.659 124.493 122.820 0.022 0.000 2.603 24 A HA 0.395 4.715 4.320 -0.000 0.000 0.235 24 A C 1.526 179.116 177.584 0.009 0.000 1.035 24 A CA 1.388 53.442 52.037 0.027 0.000 0.755 24 A CB -0.094 18.925 19.000 0.032 0.000 0.954 24 A HN 2.603 nan 8.150 nan 0.000 0.511 25 N N 1.468 120.171 118.700 0.005 0.000 2.722 25 N HA -0.261 4.479 4.740 -0.000 0.000 0.274 25 N C 0.533 176.024 175.510 -0.033 0.000 0.987 25 N CA 1.228 54.268 53.050 -0.017 0.000 0.817 25 N CB -0.834 37.654 38.487 0.003 0.000 0.921 25 N HN 1.075 nan 8.380 nan 0.000 0.565 26 T N -3.202 111.316 114.554 -0.060 0.000 3.014 26 T HA 0.207 4.557 4.350 -0.000 0.000 0.250 26 T C 0.725 175.359 174.700 -0.109 0.000 1.060 26 T CA 0.653 62.724 62.100 -0.048 0.000 1.040 26 T CB 0.353 69.212 68.868 -0.015 0.000 0.971 26 T HN 0.103 nan 8.240 nan 0.000 0.497 27 V N 3.474 123.260 119.914 -0.213 0.000 2.313 27 V HA 0.366 4.486 4.120 -0.000 0.000 0.262 27 V C -1.909 173.908 176.094 -0.463 0.000 1.011 27 V CA -1.621 60.407 62.300 -0.454 0.000 0.858 27 V CB 1.132 32.664 31.823 -0.486 0.000 1.104 27 V HN 0.156 nan 8.190 nan 0.000 0.456 28 P HA -0.078 nan 4.420 nan 0.000 0.229 28 P C 1.026 178.269 177.300 -0.096 0.000 1.160 28 P CA 0.920 63.936 63.100 -0.140 0.000 0.777 28 P CB 0.075 31.771 31.700 -0.005 0.000 0.814 29 Y N -1.390 118.927 120.300 0.028 0.000 2.523 29 Y HA 0.345 4.895 4.550 -0.000 0.000 0.279 29 Y C 1.199 177.127 175.900 0.047 0.000 1.139 29 Y CA -0.994 57.129 58.100 0.038 0.000 1.296 29 Y CB -1.469 37.008 38.460 0.028 0.000 1.045 29 Y HN -0.167 nan 8.280 nan 0.000 0.538 30 Q N 2.178 121.869 119.800 -0.182 0.000 2.274 30 Q HA 0.339 4.679 4.340 -0.000 0.000 0.280 30 Q C -1.123 174.956 176.000 0.132 0.000 1.047 30 Q CA 0.126 55.894 55.803 -0.058 0.000 0.907 30 Q CB 0.670 29.268 28.738 -0.233 0.000 1.171 30 Q HN 0.265 nan 8.270 nan 0.000 0.381 31 V N 3.275 123.308 119.914 0.198 0.000 2.823 31 V HA 0.560 4.680 4.120 -0.000 0.000 0.312 31 V C -0.655 175.605 176.094 0.277 0.000 1.072 31 V CA -0.848 61.581 62.300 0.215 0.000 0.937 31 V CB 2.225 34.123 31.823 0.127 0.000 1.013 31 V HN 0.775 nan 8.190 nan 0.000 0.430 32 S N 3.918 119.714 115.700 0.161 0.000 2.454 32 S HA 0.693 5.163 4.470 -0.000 0.000 0.306 32 S C -0.861 173.660 174.600 -0.131 0.000 1.100 32 S CA -0.601 57.623 58.200 0.039 0.000 1.087 32 S CB 0.534 63.580 63.200 -0.257 0.000 1.019 32 S HN 0.549 nan 8.310 nan 0.000 0.480 33 L N 5.481 126.517 121.223 -0.312 0.000 2.264 33 L HA 0.526 4.866 4.340 -0.000 0.000 0.289 33 L C 0.554 177.136 176.870 -0.480 0.000 1.044 33 L CA -0.658 53.898 54.840 -0.473 0.000 0.807 33 L CB 0.845 42.425 42.059 -0.798 0.000 1.192 33 L HN 0.658 nan 8.230 nan 0.000 0.425 38 G N 0.698 109.360 108.800 -0.230 0.000 2.238 38 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.217 38 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.217 38 G C -0.243 174.664 174.900 0.011 0.000 0.996 38 G CA 0.496 45.539 45.100 -0.095 0.000 0.632 38 G HN 1.736 nan 8.290 nan 0.000 0.503 39 Y N -1.515 118.794 120.300 0.015 0.000 2.592 39 Y HA 0.742 5.292 4.550 -0.000 0.000 0.334 39 Y C -0.382 175.582 175.900 0.106 0.000 1.136 39 Y CA -1.316 56.799 58.100 0.026 0.000 1.042 39 Y CB 0.256 38.725 38.460 0.016 0.000 1.325 39 Y HN 0.449 nan 8.280 nan 0.000 0.457 40 H N 2.565 121.715 119.070 0.134 0.000 2.803 40 H HA 0.313 4.869 4.556 -0.000 0.000 0.330 40 H C -0.173 175.306 175.328 0.252 0.000 1.057 40 H CA 0.325 56.375 56.048 0.005 0.000 1.458 40 H CB 0.646 30.336 29.762 -0.120 0.000 1.470 40 H HN 0.707 nan 8.280 nan 0.000 0.560 41 F N 1.039 120.768 119.950 -0.368 0.000 2.834 41 F HA 0.445 4.972 4.527 -0.000 0.000 0.332 41 F C -0.544 175.107 175.800 -0.247 0.000 1.056 41 F CA -0.677 57.257 58.000 -0.109 0.000 1.178 41 F CB 0.100 39.125 39.000 0.042 0.000 1.037 41 F HN 0.471 nan 8.300 nan 0.000 0.580 42 c N 0.514 118.368 118.600 -1.244 0.000 3.312 42 c HA 0.753 5.323 4.570 -0.000 0.000 0.332 42 c C 0.607 174.379 174.090 -0.530 0.000 1.340 42 c CA -0.600 55.309 56.329 -0.699 0.000 1.265 42 c CB 1.152 43.347 42.510 -0.526 0.000 1.563 42 c HN 0.691 nan 8.230 nan 0.000 0.471 43 G N -0.217 108.518 108.800 -0.109 0.000 2.613 43 G HA2 0.831 4.791 3.960 -0.000 0.000 0.303 43 G HA3 0.831 4.791 3.960 -0.000 0.000 0.303 43 G C -0.234 174.669 174.900 0.004 0.000 1.312 43 G CA 0.209 45.366 45.100 0.095 0.000 1.036 43 G HN 1.464 nan 8.290 nan 0.000 0.513 44 G N -2.029 106.810 108.800 0.065 0.000 2.548 44 G HA2 0.518 4.478 3.960 -0.000 0.000 0.301 44 G HA3 0.518 4.478 3.960 -0.000 0.000 0.301 44 G C -1.549 173.414 174.900 0.105 0.000 1.349 44 G CA -0.179 44.954 45.100 0.055 0.000 0.792 44 G HN 0.914 nan 8.290 nan 0.000 0.481 45 S N -0.868 114.900 115.700 0.114 0.000 2.619 45 S HA 0.462 4.932 4.470 -0.000 0.000 0.280 45 S C -1.126 173.561 174.600 0.145 0.000 1.150 45 S CA -0.447 57.846 58.200 0.155 0.000 0.978 45 S CB 1.535 64.814 63.200 0.131 0.000 1.041 45 S HN 0.728 nan 8.310 nan 0.000 0.485 46 L N 6.224 127.550 121.223 0.172 0.000 2.342 46 L HA 0.412 4.752 4.340 -0.000 0.000 0.285 46 L C 0.994 177.940 176.870 0.127 0.000 1.095 46 L CA 0.278 55.209 54.840 0.152 0.000 0.843 46 L CB 0.044 42.200 42.059 0.161 0.000 1.201 46 L HN 0.801 nan 8.230 nan 0.000 0.445 47 I N 1.896 122.537 120.570 0.119 0.000 3.645 47 I HA 0.221 4.391 4.170 -0.000 0.000 0.300 47 I C 0.485 176.647 176.117 0.076 0.000 1.260 47 I CA 0.138 61.481 61.300 0.072 0.000 1.365 47 I CB -0.232 37.800 38.000 0.054 0.000 1.077 47 I HN 0.743 nan 8.210 nan 0.000 0.439 48 N N 0.487 119.259 118.700 0.121 0.000 3.449 48 N HA 0.030 4.770 4.740 -0.000 0.000 0.312 48 N C 0.221 175.812 175.510 0.135 0.000 1.557 48 N CA 0.188 53.314 53.050 0.126 0.000 0.864 48 N CB 1.006 39.574 38.487 0.135 0.000 1.799 48 N HN -0.074 nan 8.380 nan 0.000 0.554 49 S N -1.224 114.545 115.700 0.115 0.000 2.527 49 S HA 0.033 4.503 4.470 -0.000 0.000 0.222 49 S C 0.831 175.444 174.600 0.022 0.000 0.985 49 S CA 0.631 58.873 58.200 0.069 0.000 0.921 49 S CB -0.252 62.977 63.200 0.049 0.000 0.772 49 S HN 0.560 nan 8.310 nan 0.000 0.529 50 Q N -1.095 118.706 119.800 0.003 0.000 2.211 50 Q HA 0.238 4.578 4.340 -0.000 0.000 0.242 50 Q C -1.023 174.666 176.000 -0.519 0.000 0.825 50 Q CA -0.062 55.587 55.803 -0.257 0.000 0.951 50 Q CB 0.635 29.134 28.738 -0.400 0.000 1.130 50 Q HN 0.626 nan 8.270 nan 0.000 0.496 51 W N 1.035 122.334 121.300 -0.001 0.000 2.632 51 W HA 0.541 5.201 4.660 0.000 0.000 0.328 51 W C -0.670 175.855 176.519 0.010 0.000 1.044 51 W CA -0.721 56.621 57.345 -0.005 0.000 1.225 51 W CB 1.563 31.009 29.460 -0.023 0.000 1.396 51 W HN -0.354 nan 8.180 nan 0.000 0.499 52 V N 3.626 123.699 119.914 0.265 0.000 2.709 52 V HA 0.500 4.620 4.120 -0.000 0.000 0.308 52 V C -0.848 175.353 176.094 0.178 0.000 1.062 52 V CA -1.173 61.231 62.300 0.173 0.000 0.901 52 V CB 1.552 33.434 31.823 0.097 0.000 1.003 52 V HN 0.337 nan 8.190 nan 0.000 0.425 53 V N 3.476 123.472 119.914 0.137 0.000 2.483 53 V HA 0.878 4.998 4.120 -0.000 0.000 0.295 53 V C -0.005 176.133 176.094 0.073 0.000 1.035 53 V CA 0.524 62.892 62.300 0.114 0.000 0.896 53 V CB 1.870 33.755 31.823 0.103 0.000 0.986 53 V HN 1.102 nan 8.190 nan 0.000 0.447 54 S N 4.403 120.131 115.700 0.046 0.000 2.903 54 S HA 0.899 5.369 4.470 -0.000 0.000 0.314 54 S C -0.530 174.033 174.600 -0.061 0.000 1.177 54 S CA -0.012 58.182 58.200 -0.011 0.000 0.859 54 S CB 1.668 64.854 63.200 -0.023 0.000 1.265 54 S HN 1.471 nan 8.310 nan 0.000 0.584 55 A N 0.448 123.175 122.820 -0.155 0.000 2.303 55 A HA 0.779 5.099 4.320 -0.000 0.000 0.317 55 A C 1.080 178.475 177.584 -0.314 0.000 1.149 55 A CA 0.090 51.967 52.037 -0.268 0.000 0.822 55 A CB 0.601 19.355 19.000 -0.410 0.000 1.131 55 A HN 1.342 nan 8.150 nan 0.000 0.493 56 A N 0.759 123.351 122.820 -0.379 0.000 2.019 56 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 56 A C 1.699 179.005 177.584 -0.463 0.000 1.164 56 A CA 1.724 53.452 52.037 -0.516 0.000 0.644 56 A CB -0.997 17.395 19.000 -1.012 0.000 0.805 56 A HN 1.061 nan 8.150 nan 0.000 0.449 57 H N -2.599 116.304 119.070 -0.279 0.000 2.559 57 H HA 0.003 4.559 4.556 -0.000 0.000 0.273 57 H C 1.235 176.614 175.328 0.085 0.000 1.000 57 H CA 1.162 57.191 56.048 -0.030 0.000 1.195 57 H CB -0.499 29.309 29.762 0.077 0.000 1.368 57 H HN 0.392 nan 8.280 nan 0.000 0.592 58 c N 1.197 119.720 118.600 -0.128 0.000 2.697 58 c HA 0.103 4.673 4.570 -0.000 0.000 0.267 58 c C 0.842 175.097 174.090 0.275 0.000 1.278 58 c CA -0.648 55.751 56.329 0.115 0.000 1.708 58 c CB -2.182 40.318 42.510 -0.017 0.000 1.860 58 c HN 0.583 nan 8.230 nan 0.000 0.589 59 Y N 3.126 123.453 120.300 0.046 0.000 2.511 59 Y HA 0.355 4.905 4.550 -0.000 0.000 0.332 59 Y C 0.310 176.209 175.900 -0.003 0.000 1.177 59 Y CA 0.835 58.958 58.100 0.038 0.000 1.422 59 Y CB 0.114 38.578 38.460 0.008 0.000 1.271 59 Y HN 0.293 nan 8.280 nan 0.000 0.550 60 K N 2.999 123.132 120.400 -0.446 0.000 2.571 60 K HA 0.336 4.656 4.320 -0.000 0.000 0.289 60 K C -1.552 174.659 176.600 -0.649 0.000 1.028 60 K CA -1.190 54.816 56.287 -0.469 0.000 0.895 60 K CB 1.753 33.971 32.500 -0.471 0.000 1.534 60 K HN 0.451 nan 8.250 nan 0.000 0.421 61 S N 0.075 115.531 115.700 -0.406 0.000 2.480 61 S HA 0.534 5.004 4.470 -0.000 0.000 0.286 61 S C 0.080 174.560 174.600 -0.201 0.000 1.180 61 S CA 0.533 58.568 58.200 -0.274 0.000 1.075 61 S CB 0.459 63.561 63.200 -0.163 0.000 0.996 61 S HN 0.879 nan 8.310 nan 0.000 0.487 62 G N 4.851 113.557 108.800 -0.157 0.000 2.415 62 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.283 62 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.283 62 G C -0.385 174.445 174.900 -0.116 0.000 1.014 62 G CA 0.074 45.105 45.100 -0.114 0.000 1.323 62 G HN 0.765 nan 8.290 nan 0.000 0.502 63 I N 0.471 120.985 120.570 -0.093 0.000 2.437 63 I HA 0.425 4.595 4.170 -0.000 0.000 0.298 63 I C 0.512 176.603 176.117 -0.044 0.000 0.984 63 I CA -0.608 60.671 61.300 -0.036 0.000 1.214 63 I CB 1.932 39.935 38.000 0.005 0.000 1.365 63 I HN 0.411 nan 8.210 nan 0.000 0.469 64 Q N 4.896 124.668 119.800 -0.046 0.000 2.333 64 Q HA 0.468 4.808 4.340 -0.000 0.000 0.268 64 Q C -1.458 174.499 176.000 -0.072 0.000 1.007 64 Q CA -0.677 55.089 55.803 -0.061 0.000 0.810 64 Q CB 2.169 30.857 28.738 -0.083 0.000 1.264 64 Q HN 0.455 nan 8.270 nan 0.000 0.452 65 V N 4.481 124.370 119.914 -0.041 0.000 2.607 65 V HA 0.421 4.541 4.120 -0.000 0.000 0.289 65 V C -0.028 176.073 176.094 0.011 0.000 1.053 65 V CA -0.191 62.093 62.300 -0.026 0.000 0.996 65 V CB 1.335 33.152 31.823 -0.010 0.000 0.995 65 V HN 0.713 nan 8.190 nan 0.000 0.476 66 R N 5.107 125.612 120.500 0.009 0.000 2.473 66 R HA 0.622 4.962 4.340 -0.000 0.000 0.303 66 R C -1.293 175.090 176.300 0.137 0.000 1.002 66 R CA -0.545 55.600 56.100 0.075 0.000 0.884 66 R CB 1.563 31.757 30.300 -0.177 0.000 1.173 66 R HN 0.559 nan 8.270 nan 0.000 0.464 70 E N 0.416 120.737 120.200 0.202 0.000 2.313 70 E HA 0.373 4.723 4.350 -0.000 0.000 0.276 70 E C 0.079 176.906 176.600 0.379 0.000 1.031 70 E CA -0.002 56.541 56.400 0.238 0.000 0.857 70 E CB 2.607 32.393 29.700 0.144 0.000 1.040 70 E HN 0.330 nan 8.360 nan 0.000 0.408 71 D N 1.325 121.899 120.400 0.290 0.000 3.000 71 D HA -0.034 4.606 4.640 -0.000 0.000 0.190 71 D C -0.212 176.264 176.300 0.293 0.000 1.503 71 D CA -0.235 53.940 54.000 0.292 0.000 1.496 71 D CB 0.338 41.230 40.800 0.153 0.000 1.163 71 D HN 0.204 nan 8.370 nan 0.000 0.231 72 N N 1.202 119.988 118.700 0.144 0.000 2.402 72 N HA 0.112 4.852 4.740 -0.000 0.000 0.252 72 N C 0.766 176.262 175.510 -0.024 0.000 1.118 72 N CA -0.041 53.058 53.050 0.082 0.000 0.945 72 N CB 0.816 39.337 38.487 0.056 0.000 1.147 72 N HN 0.392 nan 8.380 nan 0.000 0.495 73 I N 0.820 121.285 120.570 -0.174 0.000 3.605 73 I HA 0.124 4.294 4.170 -0.000 0.000 0.301 73 I C 0.386 176.377 176.117 -0.211 0.000 1.267 73 I CA 0.590 61.676 61.300 -0.357 0.000 1.236 73 I CB -0.213 37.297 38.000 -0.817 0.000 1.010 73 I HN 0.265 nan 8.210 nan 0.000 0.491 74 N N -0.151 118.487 118.700 -0.103 0.000 2.159 74 N HA 0.218 4.958 4.740 -0.000 0.000 0.217 74 N C -0.414 175.083 175.510 -0.021 0.000 1.223 74 N CA 0.026 53.039 53.050 -0.061 0.000 0.896 74 N CB 1.650 40.112 38.487 -0.041 0.000 1.064 74 N HN 0.328 nan 8.380 nan 0.000 0.518 75 V N -0.957 118.956 119.914 -0.001 0.000 2.686 75 V HA 0.540 4.660 4.120 -0.000 0.000 0.306 75 V C -0.572 175.553 176.094 0.052 0.000 1.065 75 V CA -0.811 61.503 62.300 0.024 0.000 0.894 75 V CB 1.674 33.512 31.823 0.025 0.000 1.004 75 V HN -0.293 nan 8.190 nan 0.000 0.424 76 V N 5.999 125.955 119.914 0.069 0.000 2.421 76 V HA 0.226 4.346 4.120 -0.000 0.000 0.271 76 V C 1.141 177.264 176.094 0.049 0.000 1.031 76 V CA 0.573 62.928 62.300 0.091 0.000 1.032 76 V CB 0.410 32.288 31.823 0.091 0.000 1.009 76 V HN 1.098 nan 8.190 nan 0.000 0.477 77 E N 3.606 123.835 120.200 0.050 0.000 2.389 77 E HA 0.279 4.628 4.350 -0.000 0.000 0.199 77 E C 1.621 178.227 176.600 0.011 0.000 0.978 77 E CA 0.669 57.088 56.400 0.032 0.000 0.912 77 E CB 0.627 30.353 29.700 0.044 0.000 0.907 77 E HN 0.989 nan 8.360 nan 0.000 0.494 78 G N 1.167 109.961 108.800 -0.010 0.000 2.255 78 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.196 78 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.196 78 G C 0.705 175.578 174.900 -0.044 0.000 0.998 78 G CA -0.070 45.010 45.100 -0.034 0.000 0.656 78 G HN 0.116 nan 8.290 nan 0.000 0.490 79 N N 0.932 119.617 118.700 -0.026 0.000 2.205 79 N HA 0.177 4.917 4.740 -0.000 0.000 0.201 79 N C 0.014 175.505 175.510 -0.032 0.000 1.128 79 N CA 0.307 53.346 53.050 -0.020 0.000 0.867 79 N CB 0.678 39.173 38.487 0.013 0.000 0.996 79 N HN 0.572 nan 8.380 nan 0.000 0.503 80 E N 1.046 121.202 120.200 -0.072 0.000 2.366 80 E HA 0.224 4.574 4.350 -0.000 0.000 0.266 80 E C -0.330 176.086 176.600 -0.307 0.000 1.051 80 E CA 0.212 56.545 56.400 -0.111 0.000 0.884 80 E CB 0.783 30.419 29.700 -0.107 0.000 1.006 80 E HN 0.052 nan 8.360 nan 0.000 0.417 81 Q N 1.792 121.497 119.800 -0.159 0.000 2.294 81 Q HA 0.331 4.671 4.340 -0.000 0.000 0.264 81 Q C -1.178 174.915 176.000 0.154 0.000 0.992 81 Q CA -0.150 55.576 55.803 -0.129 0.000 0.747 81 Q CB 1.296 30.015 28.738 -0.032 0.000 1.262 81 Q HN 0.512 nan 8.270 nan 0.000 0.452 82 F N 4.648 124.580 119.950 -0.029 0.000 2.350 82 F HA 0.488 5.015 4.527 -0.000 0.000 0.365 82 F C 0.170 175.947 175.800 -0.039 0.000 1.122 82 F CA -0.867 57.110 58.000 -0.038 0.000 1.139 82 F CB 0.633 39.609 39.000 -0.040 0.000 1.220 82 F HN 0.283 nan 8.300 nan 0.000 0.499 83 I N 1.972 122.624 120.570 0.137 0.000 2.439 83 I HA 0.236 4.406 4.170 -0.000 0.000 0.285 83 I C -0.160 175.960 176.117 0.006 0.000 1.021 83 I CA -0.640 60.688 61.300 0.046 0.000 1.091 83 I CB 1.659 39.667 38.000 0.013 0.000 1.242 83 I HN 0.325 nan 8.210 nan 0.000 0.439 84 S N 3.726 119.420 115.700 -0.009 0.000 2.572 84 S HA 0.411 4.881 4.470 -0.000 0.000 0.279 84 S C 0.538 175.104 174.600 -0.058 0.000 1.341 84 S CA -0.505 57.675 58.200 -0.034 0.000 1.043 84 S CB 1.084 64.263 63.200 -0.034 0.000 0.887 84 S HN 0.744 nan 8.310 nan 0.000 0.516 85 A N 1.893 124.672 122.820 -0.068 0.000 2.371 85 A HA 0.450 4.770 4.320 -0.000 0.000 0.257 85 A C 1.189 178.719 177.584 -0.090 0.000 1.089 85 A CA -0.028 51.955 52.037 -0.091 0.000 0.794 85 A CB 0.277 19.229 19.000 -0.080 0.000 1.029 85 A HN 0.922 nan 8.150 nan 0.000 0.488 86 S N 0.531 116.162 115.700 -0.115 0.000 2.506 86 S HA 0.263 4.733 4.470 -0.000 0.000 0.219 86 S C 0.437 174.996 174.600 -0.069 0.000 1.031 86 S CA 0.376 58.522 58.200 -0.090 0.000 0.911 86 S CB 0.032 63.171 63.200 -0.103 0.000 0.812 86 S HN 0.722 nan 8.310 nan 0.000 0.497 87 K N 0.443 120.796 120.400 -0.079 0.000 2.543 87 K HA 0.513 4.833 4.320 -0.000 0.000 0.255 87 K C -1.989 174.618 176.600 0.011 0.000 0.934 87 K CA -0.248 56.025 56.287 -0.023 0.000 0.810 87 K CB 2.191 34.674 32.500 -0.028 0.000 1.315 87 K HN 0.096 nan 8.250 nan 0.000 0.433 88 S N 4.279 120.030 115.700 0.084 0.000 2.594 88 S HA 0.605 5.075 4.470 -0.000 0.000 0.296 88 S C -1.107 173.639 174.600 0.243 0.000 1.124 88 S CA -0.705 57.587 58.200 0.152 0.000 1.011 88 S CB 0.567 63.812 63.200 0.075 0.000 1.016 88 S HN 0.480 nan 8.310 nan 0.000 0.485 89 I N 4.728 125.470 120.570 0.286 0.000 2.411 89 I HA 0.394 4.564 4.170 -0.000 0.000 0.284 89 I C -0.464 175.860 176.117 0.345 0.000 1.012 89 I CA -1.001 60.485 61.300 0.310 0.000 1.119 89 I CB 1.769 39.960 38.000 0.319 0.000 1.261 89 I HN 0.238 nan 8.210 nan 0.000 0.448 90 V N 4.781 124.841 119.914 0.243 0.000 2.649 90 V HA 0.112 4.232 4.120 -0.000 0.000 0.292 90 V C 0.781 176.932 176.094 0.096 0.000 1.055 90 V CA -0.524 61.854 62.300 0.129 0.000 1.023 90 V CB 0.864 32.685 31.823 -0.004 0.000 0.992 90 V HN 0.658 nan 8.190 nan 0.000 0.480 91 H N 7.215 126.176 119.070 -0.182 0.000 3.064 91 H HA -0.006 4.550 4.556 -0.000 0.000 0.329 91 H C -1.396 173.815 175.328 -0.195 0.000 1.020 91 H CA -0.700 55.044 56.048 -0.507 0.000 1.402 91 H CB 1.569 30.986 29.762 -0.575 0.000 1.379 91 H HN 0.441 nan 8.280 nan 0.000 0.594 92 P HA -0.089 nan 4.420 nan 0.000 0.218 92 P C 0.532 177.825 177.300 -0.013 0.000 1.148 92 P CA 0.994 63.982 63.100 -0.188 0.000 0.822 92 P CB 0.354 31.918 31.700 -0.226 0.000 0.784 93 S N -1.555 114.264 115.700 0.198 0.000 2.537 93 S HA 0.117 4.587 4.470 -0.000 0.000 0.246 93 S C 0.056 174.748 174.600 0.153 0.000 1.036 93 S CA -0.645 57.663 58.200 0.180 0.000 1.041 93 S CB -1.095 62.202 63.200 0.161 0.000 0.799 93 S HN 0.190 nan 8.310 nan 0.000 0.456 94 Y N 3.233 123.567 120.300 0.056 0.000 2.569 94 Y HA 0.132 4.682 4.550 -0.000 0.000 0.332 94 Y C 0.293 176.181 175.900 -0.019 0.000 1.120 94 Y CA 0.010 58.107 58.100 -0.004 0.000 1.416 94 Y CB 0.230 38.681 38.460 -0.015 0.000 1.210 94 Y HN 0.121 nan 8.280 nan 0.000 0.528 95 N N 4.569 122.817 118.700 -0.754 0.000 2.621 95 N HA 0.002 4.742 4.740 -0.000 0.000 0.237 95 N C 0.607 175.613 175.510 -0.841 0.000 0.997 95 N CA 0.345 52.999 53.050 -0.661 0.000 0.918 95 N CB 1.228 39.544 38.487 -0.286 0.000 1.122 95 N HN 0.904 nan 8.380 nan 0.000 0.510 96 S N 3.246 118.381 115.700 -0.941 0.000 2.440 96 S HA -0.211 4.259 4.470 -0.000 0.000 0.238 96 S C 1.297 175.733 174.600 -0.274 0.000 1.010 96 S CA 1.390 59.295 58.200 -0.490 0.000 0.972 96 S CB -0.233 62.835 63.200 -0.220 0.000 0.774 96 S HN 0.723 nan 8.310 nan 0.000 0.501 97 N N 1.881 120.422 118.700 -0.265 0.000 2.333 97 N HA -0.045 4.695 4.740 -0.000 0.000 0.178 97 N C 1.445 176.818 175.510 -0.229 0.000 1.018 97 N CA 1.454 54.383 53.050 -0.202 0.000 0.882 97 N CB -1.107 37.287 38.487 -0.155 0.000 0.984 97 N HN 0.647 nan 8.380 nan 0.000 0.434 98 T N -2.812 111.602 114.554 -0.233 0.000 3.085 98 T HA 0.372 4.722 4.350 -0.000 0.000 0.264 98 T C 0.707 175.266 174.700 -0.235 0.000 1.019 98 T CA -0.420 61.543 62.100 -0.229 0.000 0.910 98 T CB -0.367 68.417 68.868 -0.140 0.000 1.059 98 T HN 0.165 nan 8.240 nan 0.000 0.542 99 L N 0.012 121.119 121.223 -0.192 0.000 4.988 99 L HA -0.232 4.108 4.340 -0.000 0.000 0.439 99 L C 0.672 177.618 176.870 0.127 0.000 1.080 99 L CA 0.757 55.599 54.840 0.003 0.000 1.018 99 L CB -2.072 39.863 42.059 -0.207 0.000 1.945 99 L HN 0.633 nan 8.230 nan 0.000 0.782 100 N N 1.601 120.320 118.700 0.032 0.000 2.492 100 N HA 0.017 4.757 4.740 -0.000 0.000 0.260 100 N C 0.303 175.899 175.510 0.143 0.000 1.215 100 N CA 0.666 53.770 53.050 0.090 0.000 0.923 100 N CB 0.381 38.893 38.487 0.042 0.000 1.092 100 N HN 0.336 nan 8.380 nan 0.000 0.448 101 N N 1.212 119.999 118.700 0.146 0.000 2.746 101 N HA -0.176 4.564 4.740 -0.000 0.000 0.250 101 N C -1.385 174.139 175.510 0.023 0.000 1.055 101 N CA 0.448 53.529 53.050 0.051 0.000 0.699 101 N CB -1.560 36.880 38.487 -0.079 0.000 0.919 101 N HN 0.585 nan 8.380 nan 0.000 0.548 102 D N 0.735 121.153 120.400 0.031 0.000 2.608 102 D HA 0.386 5.026 4.640 -0.000 0.000 0.224 102 D C -0.092 176.069 176.300 -0.231 0.000 1.123 102 D CA 0.090 54.061 54.000 -0.048 0.000 1.030 102 D CB -0.174 40.705 40.800 0.131 0.000 1.093 102 D HN 0.579 nan 8.370 nan 0.000 0.497 103 I N 1.474 121.844 120.570 -0.334 0.000 2.656 103 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 103 I C -1.559 174.483 176.117 -0.125 0.000 1.144 103 I CA -0.705 60.427 61.300 -0.280 0.000 1.038 103 I CB 1.891 39.570 38.000 -0.536 0.000 1.244 103 I HN -0.018 nan 8.210 nan 0.000 0.420 104 M N 7.064 126.691 119.600 0.045 0.000 2.501 104 M HA 0.515 4.994 4.480 -0.000 0.000 0.293 104 M C -2.260 174.208 176.300 0.280 0.000 1.192 104 M CA -0.849 54.558 55.300 0.179 0.000 0.886 104 M CB 2.383 35.025 32.600 0.069 0.000 1.710 104 M HN 0.488 nan 8.290 nan 0.000 0.457 105 L N 4.543 125.971 121.223 0.341 0.000 2.362 105 L HA 0.667 5.007 4.340 -0.000 0.000 0.275 105 L C -1.554 175.521 176.870 0.343 0.000 0.998 105 L CA -0.186 54.836 54.840 0.303 0.000 0.820 105 L CB 1.855 44.010 42.059 0.161 0.000 1.270 105 L HN 0.631 nan 8.230 nan 0.000 0.415 106 I N 4.108 124.856 120.570 0.297 0.000 2.406 106 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 106 I C -0.404 175.688 176.117 -0.042 0.000 0.999 106 I CA -0.675 60.703 61.300 0.131 0.000 1.124 106 I CB 1.736 39.770 38.000 0.056 0.000 1.289 106 I HN 0.507 nan 8.210 nan 0.000 0.441 107 K N 7.185 127.402 120.400 -0.305 0.000 2.263 107 K HA 0.526 4.845 4.320 -0.000 0.000 0.272 107 K C -0.854 175.491 176.600 -0.424 0.000 1.033 107 K CA -0.529 55.303 56.287 -0.758 0.000 0.884 107 K CB 0.802 32.717 32.500 -0.975 0.000 1.107 107 K HN 0.527 nan 8.250 nan 0.000 0.460 108 L N 4.576 125.561 121.223 -0.397 0.000 2.439 108 L HA 0.111 4.451 4.340 -0.000 0.000 0.269 108 L C 1.621 178.366 176.870 -0.209 0.000 1.179 108 L CA -0.340 54.364 54.840 -0.227 0.000 0.828 108 L CB 0.621 42.584 42.059 -0.161 0.000 1.106 108 L HN 0.692 nan 8.230 nan 0.000 0.467 109 K N 1.107 121.428 120.400 -0.132 0.000 2.057 109 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 109 K C 1.284 177.829 176.600 -0.091 0.000 1.049 109 K CA 1.098 57.324 56.287 -0.103 0.000 0.931 109 K CB 0.208 32.667 32.500 -0.068 0.000 0.714 109 K HN 0.651 nan 8.250 nan 0.000 0.440 110 S N -0.527 115.125 115.700 -0.079 0.000 3.320 110 S HA 0.452 4.922 4.470 -0.000 0.000 0.185 110 S C -0.280 174.280 174.600 -0.066 0.000 1.028 110 S CA -0.139 58.024 58.200 -0.061 0.000 1.641 110 S CB 0.601 63.775 63.200 -0.043 0.000 0.630 110 S HN 0.376 nan 8.310 nan 0.000 0.555 111 A N -0.203 122.587 122.820 -0.049 0.000 2.549 111 A HA 0.630 4.950 4.320 -0.000 0.000 0.306 111 A C -0.716 176.855 177.584 -0.021 0.000 1.053 111 A CA -0.276 51.738 52.037 -0.038 0.000 0.892 111 A CB 0.069 19.054 19.000 -0.025 0.000 1.329 111 A HN 0.841 nan 8.150 nan 0.000 0.388 112 A N 1.302 124.116 122.820 -0.011 0.000 2.304 112 A HA 0.738 5.058 4.320 -0.000 0.000 0.271 112 A C 0.511 178.099 177.584 0.008 0.000 1.091 112 A CA -0.078 51.960 52.037 0.002 0.000 0.812 112 A CB 0.280 19.290 19.000 0.016 0.000 1.056 112 A HN 1.405 nan 8.150 nan 0.000 0.489 113 S N 1.394 117.097 115.700 0.005 0.000 2.410 113 S HA 0.372 4.842 4.470 -0.000 0.000 0.304 113 S C -0.241 174.369 174.600 0.016 0.000 1.095 113 S CA -0.368 57.836 58.200 0.006 0.000 1.089 113 S CB 0.131 63.328 63.200 -0.005 0.000 0.968 113 S HN 0.487 nan 8.310 nan 0.000 0.480 114 L N 5.989 127.226 121.223 0.023 0.000 2.407 114 L HA 0.313 4.653 4.340 -0.000 0.000 0.282 114 L C 0.736 177.623 176.870 0.028 0.000 1.110 114 L CA -0.275 54.584 54.840 0.032 0.000 0.863 114 L CB -0.531 41.550 42.059 0.038 0.000 1.207 114 L HN 0.704 nan 8.230 nan 0.000 0.454 115 N N 0.998 119.716 118.700 0.029 0.000 3.513 115 N HA 0.124 4.864 4.740 -0.000 0.000 0.351 115 N C 0.798 176.326 175.510 0.030 0.000 1.624 115 N CA -0.067 52.998 53.050 0.025 0.000 0.712 115 N CB 0.670 39.167 38.487 0.016 0.000 2.106 115 N HN 0.217 nan 8.380 nan 0.000 0.649 116 S N 0.453 116.167 115.700 0.023 0.000 2.377 116 S HA -0.239 4.231 4.470 -0.000 0.000 0.224 116 S C 1.470 176.085 174.600 0.025 0.000 1.042 116 S CA 2.102 60.316 58.200 0.023 0.000 1.086 116 S CB -0.523 62.687 63.200 0.017 0.000 0.995 116 S HN 0.666 nan 8.310 nan 0.000 0.428 117 R N -0.020 120.493 120.500 0.022 0.000 2.312 117 R HA 0.321 4.661 4.340 -0.000 0.000 0.205 117 R C -0.243 176.074 176.300 0.027 0.000 0.904 117 R CA 0.147 56.259 56.100 0.020 0.000 1.052 117 R CB -0.046 30.265 30.300 0.019 0.000 1.014 117 R HN 0.351 nan 8.270 nan 0.000 0.503 118 V N 1.961 121.897 119.914 0.036 0.000 2.284 118 V HA 0.580 4.700 4.120 -0.000 0.000 0.274 118 V C -0.412 175.721 176.094 0.066 0.000 1.023 118 V CA -0.714 61.616 62.300 0.049 0.000 0.808 118 V CB 1.032 32.881 31.823 0.043 0.000 1.035 118 V HN 0.348 nan 8.190 nan 0.000 0.445 119 A N 3.590 126.468 122.820 0.095 0.000 2.414 119 A HA 0.886 5.206 4.320 -0.000 0.000 0.306 119 A C 0.068 177.765 177.584 0.189 0.000 1.054 119 A CA -0.419 51.693 52.037 0.125 0.000 0.724 119 A CB 1.907 20.983 19.000 0.128 0.000 1.267 119 A HN 0.826 nan 8.150 nan 0.000 0.418 120 S N 1.190 116.974 115.700 0.139 0.000 2.632 120 S HA 0.662 5.132 4.470 -0.000 0.000 0.267 120 S C 0.021 174.653 174.600 0.054 0.000 1.276 120 S CA -0.351 57.924 58.200 0.126 0.000 0.998 120 S CB 0.723 63.975 63.200 0.087 0.000 0.953 120 S HN 0.868 nan 8.310 nan 0.000 0.547 121 I N 1.067 121.608 120.570 -0.048 0.000 2.498 121 I HA 0.470 4.640 4.170 -0.000 0.000 0.301 121 I C 0.015 176.046 176.117 -0.142 0.000 0.984 121 I CA -0.708 60.431 61.300 -0.268 0.000 1.204 121 I CB 1.671 39.365 38.000 -0.510 0.000 1.362 121 I HN 0.808 nan 8.210 nan 0.000 0.471 122 S N 6.094 121.699 115.700 -0.158 0.000 2.537 122 S HA 0.447 4.917 4.470 -0.000 0.000 0.275 122 S C -0.429 174.129 174.600 -0.071 0.000 1.272 122 S CA -0.512 57.637 58.200 -0.086 0.000 1.050 122 S CB 0.718 63.878 63.200 -0.067 0.000 0.961 122 S HN 0.385 nan 8.310 nan 0.000 0.496 123 L N 5.801 127.001 121.223 -0.039 0.000 2.426 123 L HA 0.353 4.693 4.340 -0.000 0.000 0.271 123 L C -1.777 175.086 176.870 -0.012 0.000 1.169 123 L CA -1.755 53.077 54.840 -0.015 0.000 0.836 123 L CB -0.218 41.837 42.059 -0.006 0.000 1.112 123 L HN 0.403 nan 8.230 nan 0.000 0.465 124 P HA 0.174 nan 4.420 nan 0.000 0.271 124 P C -0.659 176.640 177.300 -0.001 0.000 1.218 124 P CA -0.304 62.795 63.100 -0.002 0.000 0.780 124 P CB 0.765 32.472 31.700 0.011 0.000 0.901 128 c N 3.092 121.655 118.600 -0.061 0.000 2.415 128 c HA 0.851 5.421 4.570 -0.000 0.000 0.369 128 c C 1.527 175.542 174.090 -0.126 0.000 1.279 128 c CA -0.134 56.135 56.329 -0.100 0.000 1.886 128 c CB -0.606 41.835 42.510 -0.114 0.000 2.468 128 c HN 1.196 nan 8.230 nan 0.000 0.553 129 A N 4.077 126.799 122.820 -0.163 0.000 2.561 129 A HA 0.431 4.751 4.320 -0.000 0.000 0.234 129 A C 0.762 178.235 177.584 -0.185 0.000 1.055 129 A CA 0.254 52.192 52.037 -0.165 0.000 0.756 129 A CB 0.046 18.933 19.000 -0.190 0.000 0.986 129 A HN 1.102 nan 8.150 nan 0.000 0.505 133 G N 0.823 109.604 108.800 -0.031 0.000 2.157 133 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.239 133 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.239 133 G C 0.312 175.198 174.900 -0.023 0.000 0.982 133 G CA 0.507 45.595 45.100 -0.020 0.000 0.650 133 G HN 1.538 nan 8.290 nan 0.000 0.527 134 T N 1.376 115.907 114.554 -0.039 0.000 2.856 134 T HA 0.494 4.844 4.350 -0.000 0.000 0.292 134 T C 0.201 174.885 174.700 -0.027 0.000 0.980 134 T CA -0.096 61.981 62.100 -0.037 0.000 1.091 134 T CB 1.773 70.604 68.868 -0.061 0.000 0.936 134 T HN 0.312 nan 8.240 nan 0.000 0.503 135 Q N 1.588 121.381 119.800 -0.012 0.000 2.261 135 Q HA 0.394 4.734 4.340 -0.000 0.000 0.252 135 Q C -0.937 175.061 176.000 -0.004 0.000 0.915 135 Q CA -0.351 55.452 55.803 -0.001 0.000 0.915 135 Q CB 0.557 29.307 28.738 0.020 0.000 1.204 135 Q HN 0.774 nan 8.270 nan 0.000 0.421 136 c N 2.681 121.276 118.600 -0.009 0.000 2.973 136 c HA 0.698 5.268 4.570 -0.000 0.000 0.329 136 c C -0.743 173.339 174.090 -0.013 0.000 1.327 136 c CA -0.937 55.385 56.329 -0.013 0.000 1.632 136 c CB 1.239 43.733 42.510 -0.027 0.000 2.098 136 c HN 0.854 nan 8.230 nan 0.000 0.469 137 L N 1.457 122.672 121.223 -0.013 0.000 2.362 137 L HA 0.811 5.151 4.340 -0.000 0.000 0.275 137 L C -1.115 175.722 176.870 -0.056 0.000 0.998 137 L CA -0.021 54.809 54.840 -0.017 0.000 0.820 137 L CB 0.785 42.856 42.059 0.020 0.000 1.270 137 L HN 0.627 nan 8.230 nan 0.000 0.415 138 I N 3.952 124.468 120.570 -0.091 0.000 2.603 138 I HA 0.794 4.964 4.170 -0.000 0.000 0.300 138 I C -0.358 175.679 176.117 -0.132 0.000 1.017 138 I CA -0.044 61.186 61.300 -0.117 0.000 1.098 138 I CB 2.214 40.135 38.000 -0.132 0.000 1.279 138 I HN 0.800 nan 8.210 nan 0.000 0.437 139 S N 2.744 118.364 115.700 -0.134 0.000 2.615 139 S HA 0.961 5.431 4.470 -0.000 0.000 0.268 139 S C -0.738 173.729 174.600 -0.222 0.000 1.146 139 S CA -0.178 57.889 58.200 -0.222 0.000 0.818 139 S CB 1.792 64.821 63.200 -0.284 0.000 1.111 139 S HN 1.311 nan 8.310 nan 0.000 0.465 140 G N -0.418 108.170 108.800 -0.352 0.000 2.327 140 G HA2 0.360 4.320 3.960 -0.000 0.000 0.291 140 G HA3 0.360 4.320 3.960 -0.000 0.000 0.291 140 G C -1.386 173.276 174.900 -0.396 0.000 1.290 140 G CA -0.440 44.449 45.100 -0.352 0.000 0.857 140 G HN 0.724 nan 8.290 nan 0.000 0.520 141 W N 1.095 122.356 121.300 -0.066 0.000 2.966 141 W HA 0.428 5.088 4.660 0.000 0.000 0.406 141 W C 0.998 177.502 176.519 -0.024 0.000 1.027 141 W CA -0.119 57.140 57.345 -0.144 0.000 1.930 141 W CB 0.799 30.017 29.460 -0.404 0.000 1.144 141 W HN 0.789 nan 8.180 nan 0.000 0.626 142 G N 1.149 110.075 108.800 0.211 0.000 2.562 142 G HA2 0.002 3.962 3.960 -0.000 0.000 0.275 142 G HA3 0.002 3.962 3.960 -0.000 0.000 0.275 142 G C 0.117 175.010 174.900 -0.012 0.000 1.196 142 G CA -0.424 44.788 45.100 0.188 0.000 0.908 142 G HN -0.119 nan 8.290 nan 0.000 0.524 143 N N -0.800 117.767 118.700 -0.221 0.000 2.167 143 N HA -0.088 4.652 4.740 -0.000 0.000 0.258 143 N C 1.625 177.017 175.510 -0.197 0.000 1.241 143 N CA 0.993 53.780 53.050 -0.437 0.000 0.829 143 N CB 0.891 39.109 38.487 -0.448 0.000 1.072 143 N HN 0.569 nan 8.380 nan 0.000 0.466 144 T N -1.291 113.161 114.554 -0.170 0.000 3.023 144 T HA 0.213 4.563 4.350 -0.000 0.000 0.253 144 T C -0.164 174.500 174.700 -0.059 0.000 1.038 144 T CA 0.052 62.104 62.100 -0.080 0.000 0.962 144 T CB 0.274 69.115 68.868 -0.045 0.000 1.018 144 T HN 0.232 nan 8.240 nan 0.000 0.521 145 K N 1.955 122.309 120.400 -0.077 0.000 2.358 145 K HA 0.580 4.900 4.320 -0.000 0.000 0.260 145 K C 0.950 177.529 176.600 -0.035 0.000 0.956 145 K CA -0.686 55.576 56.287 -0.042 0.000 0.834 145 K CB 1.593 34.074 32.500 -0.032 0.000 1.102 145 K HN 0.106 nan 8.250 nan 0.000 0.431 146 S N 0.384 116.077 115.700 -0.012 0.000 2.407 146 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 146 S C 0.495 175.096 174.600 0.002 0.000 1.036 146 S CA 0.927 59.127 58.200 0.001 0.000 1.013 146 S CB -0.128 63.079 63.200 0.013 0.000 0.820 146 S HN 0.543 nan 8.310 nan 0.000 0.476 147 S N 0.686 116.386 115.700 -0.001 0.000 2.478 147 S HA 0.690 5.160 4.470 -0.000 0.000 0.312 147 S C 0.469 175.071 174.600 0.003 0.000 1.094 147 S CA -0.300 57.904 58.200 0.006 0.000 1.081 147 S CB 1.459 64.665 63.200 0.010 0.000 1.007 147 S HN 0.840 nan 8.310 nan 0.000 0.475 148 G N 2.298 111.107 108.800 0.015 0.000 2.681 148 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.220 148 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.220 148 G C -0.646 174.270 174.900 0.028 0.000 1.353 148 G CA -0.720 44.398 45.100 0.030 0.000 0.872 148 G HN 0.780 nan 8.290 nan 0.000 0.557 149 T N 0.460 115.063 114.554 0.082 0.000 2.758 149 T HA 0.646 4.995 4.350 -0.000 0.000 0.285 149 T C 0.177 174.962 174.700 0.142 0.000 0.981 149 T CA 0.654 62.870 62.100 0.193 0.000 0.965 149 T CB 1.298 70.372 68.868 0.343 0.000 0.927 149 T HN 1.724 nan 8.240 nan 0.000 0.448 150 S N 3.528 119.197 115.700 -0.052 0.000 2.769 150 S HA 0.208 4.678 4.470 -0.000 0.000 0.150 150 S C -1.178 173.389 174.600 -0.055 0.000 1.034 150 S CA -0.638 57.590 58.200 0.047 0.000 1.096 150 S CB -0.327 62.888 63.200 0.024 0.000 1.567 150 S HN 0.568 nan 8.310 nan 0.000 0.435 151 Y N 3.664 123.992 120.300 0.048 0.000 2.697 151 Y HA 0.277 4.827 4.550 -0.000 0.000 0.349 151 Y C -1.484 174.450 175.900 0.057 0.000 1.120 151 Y CA -0.986 57.150 58.100 0.059 0.000 1.468 151 Y CB 0.122 38.615 38.460 0.056 0.000 1.182 151 Y HN 0.424 nan 8.280 nan 0.000 0.525 152 P HA 0.092 nan 4.420 nan 0.000 0.274 152 P C -0.462 176.947 177.300 0.182 0.000 1.231 152 P CA -0.221 62.963 63.100 0.141 0.000 0.790 152 P CB 1.371 33.130 31.700 0.098 0.000 0.951 153 D N -0.736 119.750 120.400 0.144 0.000 2.366 153 D HA 0.020 4.660 4.640 -0.000 0.000 0.205 153 D C 0.430 176.861 176.300 0.218 0.000 1.022 153 D CA 0.490 54.553 54.000 0.105 0.000 0.868 153 D CB 0.043 40.871 40.800 0.048 0.000 0.953 153 D HN 0.192 nan 8.370 nan 0.000 0.514 154 V N -0.366 119.697 119.914 0.248 0.000 2.837 154 V HA 0.294 4.414 4.120 -0.000 0.000 0.310 154 V C 0.189 176.400 176.094 0.195 0.000 1.059 154 V CA -1.152 61.300 62.300 0.253 0.000 1.004 154 V CB 1.857 33.748 31.823 0.114 0.000 1.045 154 V HN -0.055 nan 8.190 nan 0.000 0.465 155 L N 3.403 124.594 121.223 -0.053 0.000 2.315 155 L HA 0.412 4.752 4.340 -0.000 0.000 0.283 155 L C -0.022 176.624 176.870 -0.374 0.000 1.089 155 L CA 0.177 54.638 54.840 -0.632 0.000 0.833 155 L CB 0.653 42.225 42.059 -0.813 0.000 1.170 155 L HN 0.818 nan 8.230 nan 0.000 0.442 156 K N 4.356 124.531 120.400 -0.375 0.000 2.138 156 K HA 0.440 4.760 4.320 -0.000 0.000 0.263 156 K C -0.798 175.578 176.600 -0.374 0.000 0.965 156 K CA -0.523 55.586 56.287 -0.296 0.000 0.868 156 K CB 2.159 34.557 32.500 -0.170 0.000 1.083 156 K HN 0.571 nan 8.250 nan 0.000 0.443 157 c N 2.124 120.436 118.600 -0.481 0.000 2.595 157 c HA 0.685 5.255 4.570 -0.000 0.000 0.338 157 c C -0.746 173.099 174.090 -0.408 0.000 1.219 157 c CA -0.827 55.188 56.329 -0.522 0.000 1.811 157 c CB 1.487 43.513 42.510 -0.808 0.000 2.313 157 c HN 0.696 nan 8.230 nan 0.000 0.499 158 L N 1.617 122.705 121.223 -0.225 0.000 2.545 158 L HA 0.497 4.837 4.340 -0.000 0.000 0.258 158 L C -1.620 175.266 176.870 0.027 0.000 0.942 158 L CA -0.247 54.572 54.840 -0.035 0.000 0.855 158 L CB 1.916 43.971 42.059 -0.008 0.000 1.374 158 L HN 0.776 nan 8.230 nan 0.000 0.411 159 K N 3.740 124.216 120.400 0.126 0.000 2.293 159 K HA 0.804 5.124 4.320 -0.000 0.000 0.267 159 K C -0.814 175.867 176.600 0.135 0.000 1.010 159 K CA -0.402 55.956 56.287 0.117 0.000 0.875 159 K CB 2.153 34.743 32.500 0.150 0.000 1.106 159 K HN 0.681 nan 8.250 nan 0.000 0.450 160 A N 4.262 127.091 122.820 0.015 0.000 2.549 160 A HA 0.647 4.967 4.320 -0.000 0.000 0.297 160 A C -2.819 174.675 177.584 -0.150 0.000 1.061 160 A CA -1.476 50.468 52.037 -0.156 0.000 0.690 160 A CB 1.523 20.354 19.000 -0.282 0.000 1.287 160 A HN 0.389 nan 8.150 nan 0.000 0.402 161 P HA 0.451 nan 4.420 nan 0.000 0.278 161 P C -0.581 176.679 177.300 -0.068 0.000 1.266 161 P CA -0.415 62.628 63.100 -0.094 0.000 0.807 161 P CB 0.709 32.369 31.700 -0.067 0.000 1.094 162 I N 1.448 122.011 120.570 -0.011 0.000 2.337 162 I HA 0.132 4.302 4.170 -0.000 0.000 0.291 162 I C 0.695 176.826 176.117 0.023 0.000 1.046 162 I CA -0.314 61.015 61.300 0.048 0.000 1.324 162 I CB 0.030 37.995 38.000 -0.058 0.000 1.409 162 I HN 0.132 nan 8.210 nan 0.000 0.494 163 L N 4.889 126.150 121.223 0.063 0.000 2.454 163 L HA 0.336 4.675 4.340 -0.000 0.000 0.256 163 L C 0.854 177.751 176.870 0.045 0.000 1.136 163 L CA -0.531 54.332 54.840 0.037 0.000 0.804 163 L CB 0.458 42.542 42.059 0.041 0.000 1.181 163 L HN 0.447 nan 8.230 nan 0.000 0.469 164 S N 0.392 116.110 115.700 0.031 0.000 2.562 164 S HA -0.077 4.393 4.470 -0.000 0.000 0.281 164 S C 0.915 175.543 174.600 0.047 0.000 1.333 164 S CA -0.325 57.892 58.200 0.028 0.000 1.052 164 S CB 0.493 63.706 63.200 0.022 0.000 0.884 164 S HN 0.821 nan 8.310 nan 0.000 0.506 165 D N 2.522 122.950 120.400 0.046 0.000 2.264 165 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 165 D C 1.636 177.969 176.300 0.054 0.000 0.966 165 D CA 1.395 55.432 54.000 0.062 0.000 0.864 165 D CB -0.016 40.816 40.800 0.053 0.000 0.933 165 D HN 0.548 nan 8.370 nan 0.000 0.499 166 S N 0.249 115.972 115.700 0.040 0.000 2.355 166 S HA -0.159 4.311 4.470 -0.000 0.000 0.222 166 S C 2.246 176.867 174.600 0.034 0.000 1.031 166 S CA 1.458 59.678 58.200 0.032 0.000 0.993 166 S CB -0.607 62.606 63.200 0.022 0.000 0.859 166 S HN 0.341 nan 8.310 nan 0.000 0.453 167 S N 0.048 115.768 115.700 0.034 0.000 2.478 167 S HA 0.050 4.520 4.470 -0.000 0.000 0.222 167 S C 1.940 176.566 174.600 0.043 0.000 1.008 167 S CA 0.431 58.648 58.200 0.029 0.000 0.928 167 S CB -0.879 62.335 63.200 0.022 0.000 0.781 167 S HN 0.636 nan 8.310 nan 0.000 0.518 168 c N 1.799 120.440 118.600 0.068 0.000 2.450 168 c HA 0.241 4.811 4.570 -0.000 0.000 0.279 168 c C 2.550 176.721 174.090 0.134 0.000 1.335 168 c CA 0.694 57.090 56.329 0.110 0.000 1.749 168 c CB -1.200 41.376 42.510 0.110 0.000 1.963 168 c HN 0.623 nan 8.230 nan 0.000 0.501 169 K N 0.544 121.001 120.400 0.094 0.000 2.217 169 K HA -0.032 4.287 4.320 -0.000 0.000 0.202 169 K C 2.052 178.694 176.600 0.069 0.000 1.051 169 K CA 1.618 57.959 56.287 0.090 0.000 0.952 169 K CB 0.073 32.614 32.500 0.068 0.000 0.736 169 K HN 0.538 nan 8.250 nan 0.000 0.453 170 S N 0.342 116.065 115.700 0.039 0.000 2.458 170 S HA 0.041 4.511 4.470 -0.000 0.000 0.223 170 S C 2.018 176.594 174.600 -0.039 0.000 1.019 170 S CA 0.554 58.758 58.200 0.006 0.000 0.937 170 S CB 0.241 63.442 63.200 0.002 0.000 0.788 170 S HN 0.328 nan 8.310 nan 0.000 0.511 171 A N 0.947 123.714 122.820 -0.089 0.000 1.902 171 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 171 A C 0.461 177.733 177.584 -0.521 0.000 1.181 171 A CA 0.955 52.800 52.037 -0.321 0.000 0.623 171 A CB -0.465 18.256 19.000 -0.465 0.000 0.818 171 A HN 0.574 nan 8.150 nan 0.000 0.443 172 Y N 0.204 120.526 120.300 0.038 0.000 2.662 172 Y HA 0.309 4.859 4.550 -0.000 0.000 0.358 172 Y C -2.588 173.367 175.900 0.092 0.000 1.041 172 Y CA -2.657 55.496 58.100 0.090 0.000 1.184 172 Y CB 0.806 39.336 38.460 0.118 0.000 1.114 172 Y HN 0.175 nan 8.280 nan 0.000 0.650 173 P HA 0.104 nan 4.420 nan 0.000 0.271 173 P C 0.921 178.298 177.300 0.128 0.000 1.220 173 P CA 0.936 64.106 63.100 0.116 0.000 0.768 173 P CB 1.568 33.307 31.700 0.066 0.000 0.848 174 G N 3.605 112.473 108.800 0.112 0.000 2.162 174 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 174 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 174 G C 0.686 175.652 174.900 0.110 0.000 0.976 174 G CA 0.407 45.561 45.100 0.091 0.000 0.655 174 G HN 0.591 nan 8.290 nan 0.000 0.533 175 Q N -0.925 118.985 119.800 0.183 0.000 2.316 175 Q HA 0.332 4.671 4.340 -0.000 0.000 0.235 175 Q C 0.775 176.925 176.000 0.251 0.000 0.863 175 Q CA -0.175 55.757 55.803 0.215 0.000 0.939 175 Q CB 0.973 29.917 28.738 0.344 0.000 1.108 175 Q HN 0.491 nan 8.270 nan 0.000 0.522 176 I N 2.947 123.647 120.570 0.216 0.000 2.436 176 I HA 0.053 4.223 4.170 -0.000 0.000 0.289 176 I C 0.949 177.144 176.117 0.129 0.000 1.083 176 I CA 0.396 61.797 61.300 0.169 0.000 1.372 176 I CB 0.161 38.243 38.000 0.136 0.000 1.408 176 I HN 0.080 nan 8.210 nan 0.000 0.516 177 T N 1.812 116.442 114.554 0.127 0.000 2.923 177 T HA 0.260 4.610 4.350 -0.000 0.000 0.281 177 T C 1.193 175.946 174.700 0.089 0.000 0.995 177 T CA -0.076 62.080 62.100 0.094 0.000 0.985 177 T CB 1.290 70.209 68.868 0.085 0.000 1.114 177 T HN 0.580 nan 8.240 nan 0.000 0.548 178 S N 0.326 116.065 115.700 0.065 0.000 2.555 178 S HA 0.023 4.493 4.470 -0.000 0.000 0.230 178 S C 0.814 175.454 174.600 0.067 0.000 0.978 178 S CA 0.093 58.326 58.200 0.054 0.000 0.934 178 S CB -0.585 62.630 63.200 0.024 0.000 0.766 178 S HN 0.682 nan 8.310 nan 0.000 0.533 179 N N 0.974 119.731 118.700 0.096 0.000 2.328 179 N HA 0.450 5.190 4.740 -0.000 0.000 0.247 179 N C -0.661 174.979 175.510 0.218 0.000 1.165 179 N CA 0.125 53.263 53.050 0.146 0.000 0.873 179 N CB 0.469 39.044 38.487 0.147 0.000 1.125 179 N HN 0.537 nan 8.380 nan 0.000 0.513 180 M N 0.135 119.856 119.600 0.202 0.000 2.618 180 M HA 0.499 4.979 4.480 -0.000 0.000 0.281 180 M C -1.518 174.945 176.300 0.271 0.000 1.267 180 M CA -1.010 54.399 55.300 0.181 0.000 0.845 180 M CB 2.776 35.441 32.600 0.109 0.000 1.732 180 M HN -0.016 nan 8.290 nan 0.000 0.461 181 F N -1.068 118.899 119.950 0.027 0.000 2.641 181 F HA 0.737 5.264 4.527 -0.000 0.000 0.308 181 F C -1.710 174.107 175.800 0.029 0.000 1.105 181 F CA -1.136 56.884 58.000 0.033 0.000 0.964 181 F CB 0.764 39.797 39.000 0.056 0.000 1.294 181 F HN 0.497 nan 8.300 nan 0.000 0.442 182 c N 2.838 121.566 118.600 0.215 0.000 2.341 182 c HA 0.898 5.468 4.570 -0.000 0.000 0.338 182 c C 0.234 174.470 174.090 0.244 0.000 1.257 182 c CA -0.181 56.211 56.329 0.105 0.000 1.883 182 c CB 0.367 42.919 42.510 0.069 0.000 2.334 182 c HN 1.029 nan 8.230 nan 0.000 0.524 183 A N 3.193 126.161 122.820 0.247 0.000 2.466 183 A HA 0.621 4.941 4.320 -0.000 0.000 0.291 183 A C -1.087 176.532 177.584 0.058 0.000 1.234 183 A CA -0.362 51.767 52.037 0.154 0.000 0.752 183 A CB 0.170 19.215 19.000 0.075 0.000 1.153 183 A HN 0.840 nan 8.150 nan 0.000 0.458 184 Y N 2.415 122.749 120.300 0.056 0.000 2.402 184 Y HA 0.175 4.725 4.550 -0.000 0.000 0.333 184 Y C 1.339 177.255 175.900 0.026 0.000 1.076 184 Y CA -0.253 57.869 58.100 0.037 0.000 1.299 184 Y CB 0.916 39.395 38.460 0.032 0.000 1.197 184 Y HN 0.639 nan 8.280 nan 0.000 0.517 185 L N 2.013 123.329 121.223 0.155 0.000 2.376 185 L HA -0.119 4.221 4.340 -0.000 0.000 0.219 185 L C 1.853 178.767 176.870 0.072 0.000 1.133 185 L CA 1.047 55.931 54.840 0.072 0.000 0.816 185 L CB -0.099 41.989 42.059 0.048 0.000 0.933 185 L HN 0.791 nan 8.230 nan 0.000 0.449 186 E N 0.071 120.340 120.200 0.115 0.000 2.158 186 E HA 0.034 4.384 4.350 -0.000 0.000 0.191 186 E C 0.755 177.390 176.600 0.058 0.000 0.982 186 E CA 0.580 57.023 56.400 0.070 0.000 0.823 186 E CB 0.222 29.953 29.700 0.052 0.000 0.766 186 E HN 0.423 nan 8.360 nan 0.000 0.468 187 G N 2.224 111.084 108.800 0.099 0.000 3.307 187 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.686 187 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.686 187 G C -0.878 174.051 174.900 0.047 0.000 0.983 187 G CA 0.015 45.165 45.100 0.083 0.000 0.804 187 G HN 0.138 nan 8.290 nan 0.000 0.531 188 K N 0.545 121.002 120.400 0.096 0.000 6.999 188 K HA -0.012 4.308 4.320 -0.000 0.000 0.712 188 K C -0.291 176.423 176.600 0.190 0.000 2.465 188 K CA 1.682 58.061 56.287 0.154 0.000 1.780 188 K CB -0.091 32.539 32.500 0.217 0.000 1.897 188 K HN 1.164 nan 8.250 nan 0.000 0.299 189 D N -0.204 120.270 120.400 0.123 0.000 2.807 189 D HA 0.191 4.831 4.640 -0.000 0.000 0.279 189 D C -1.008 175.340 176.300 0.080 0.000 1.247 189 D CA 0.146 54.212 54.000 0.110 0.000 0.749 189 D CB 0.983 41.838 40.800 0.093 0.000 1.264 189 D HN 0.314 nan 8.370 nan 0.000 0.421 190 S N -0.385 115.375 115.700 0.100 0.000 2.624 190 S HA 0.725 5.195 4.470 -0.000 0.000 0.263 190 S C 0.215 174.847 174.600 0.054 0.000 1.287 190 S CA -0.482 57.771 58.200 0.089 0.000 0.990 190 S CB 1.435 64.729 63.200 0.157 0.000 0.950 190 S HN 0.730 nan 8.310 nan 0.000 0.561 191 c N -0.131 118.502 118.600 0.055 0.000 3.314 191 c HA 0.434 5.004 4.570 -0.000 0.000 0.344 191 c C -1.506 172.635 174.090 0.084 0.000 1.461 191 c CA -0.721 55.636 56.329 0.046 0.000 1.249 191 c CB 0.835 43.349 42.510 0.006 0.000 1.632 191 c HN 1.022 nan 8.230 nan 0.000 0.452 192 Q N 1.302 121.159 119.800 0.094 0.000 2.242 192 Q HA 0.420 4.760 4.340 -0.000 0.000 0.284 192 Q C 0.894 177.046 176.000 0.253 0.000 1.130 192 Q CA 1.387 57.290 55.803 0.167 0.000 0.940 192 Q CB -0.103 28.739 28.738 0.173 0.000 1.146 192 Q HN 1.452 nan 8.270 nan 0.000 0.388 193 G N 2.424 111.397 108.800 0.290 0.000 2.255 193 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.196 193 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.196 193 G C 0.398 175.523 174.900 0.374 0.000 0.998 193 G CA 0.008 45.342 45.100 0.390 0.000 0.656 193 G HN 0.572 nan 8.290 nan 0.000 0.490 194 D N 1.086 121.636 120.400 0.250 0.000 2.271 194 D HA 0.165 4.805 4.640 -0.000 0.000 0.206 194 D C 1.522 177.924 176.300 0.170 0.000 0.967 194 D CA 0.828 54.945 54.000 0.194 0.000 0.867 194 D CB -0.042 40.837 40.800 0.131 0.000 0.960 194 D HN 0.338 nan 8.370 nan 0.000 0.509 195 S N -0.509 115.302 115.700 0.184 0.000 2.571 195 S HA 0.226 4.696 4.470 -0.000 0.000 0.298 195 S C 1.586 176.222 174.600 0.060 0.000 1.280 195 S CA 0.963 59.272 58.200 0.183 0.000 1.052 195 S CB 0.681 64.104 63.200 0.372 0.000 0.799 195 S HN 0.501 nan 8.310 nan 0.000 0.501 196 G N 2.126 110.936 108.800 0.016 0.000 2.284 196 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.247 196 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.247 196 G C 0.465 175.381 174.900 0.026 0.000 1.012 196 G CA 0.062 45.139 45.100 -0.038 0.000 0.618 196 G HN 1.202 nan 8.290 nan 0.000 0.521 197 G N 1.531 110.368 108.800 0.062 0.000 2.614 197 G HA2 0.491 4.451 3.960 -0.000 0.000 0.239 197 G HA3 0.491 4.451 3.960 -0.000 0.000 0.239 197 G C -1.502 173.437 174.900 0.065 0.000 1.240 197 G CA 0.106 45.248 45.100 0.070 0.000 0.842 197 G HN 0.405 nan 8.290 nan 0.000 0.584 198 P HA 0.184 nan 4.420 nan 0.000 0.271 198 P C -0.593 176.713 177.300 0.010 0.000 1.218 198 P CA -0.231 62.917 63.100 0.080 0.000 0.780 198 P CB 1.546 33.372 31.700 0.211 0.000 0.901 199 V N 4.362 124.258 119.914 -0.031 0.000 2.305 199 V HA 0.166 4.286 4.120 -0.000 0.000 0.275 199 V C 0.412 176.491 176.094 -0.025 0.000 1.020 199 V CA -0.602 61.619 62.300 -0.131 0.000 0.811 199 V CB 1.633 33.249 31.823 -0.345 0.000 1.031 199 V HN 0.306 nan 8.190 nan 0.000 0.439 200 V N 4.300 124.215 119.914 0.001 0.000 2.612 200 V HA 0.608 4.728 4.120 -0.000 0.000 0.301 200 V C -0.313 175.780 176.094 -0.003 0.000 1.046 200 V CA -0.169 62.129 62.300 -0.003 0.000 0.946 200 V CB 1.939 33.761 31.823 -0.001 0.000 1.003 200 V HN 0.981 nan 8.190 nan 0.000 0.459 201 c N 2.365 120.956 118.600 -0.015 0.000 2.752 201 c HA 0.487 5.057 4.570 -0.000 0.000 0.360 201 c C 0.444 174.519 174.090 -0.025 0.000 1.081 201 c CA -0.747 55.572 56.329 -0.016 0.000 1.272 201 c CB 0.519 43.013 42.510 -0.027 0.000 1.754 201 c HN 1.060 nan 8.230 nan 0.000 0.483 202 S N 0.306 115.997 115.700 -0.016 0.000 3.635 202 S HA -0.121 4.349 4.470 -0.000 0.000 0.328 202 S C 1.163 175.750 174.600 -0.023 0.000 1.135 202 S CA 1.495 59.684 58.200 -0.017 0.000 0.942 202 S CB -1.792 61.393 63.200 -0.024 0.000 0.930 202 S HN 2.839 nan 8.310 nan 0.000 0.512 203 G N -0.257 108.528 108.800 -0.025 0.000 2.153 203 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.252 203 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.252 203 G C -0.053 174.795 174.900 -0.086 0.000 0.994 203 G CA 0.888 45.960 45.100 -0.046 0.000 0.698 203 G HN 0.736 nan 8.290 nan 0.000 0.521 210 Q N 2.681 122.530 119.800 0.080 0.000 2.353 210 Q HA 0.506 4.846 4.340 -0.000 0.000 0.240 210 Q C 0.540 176.773 176.000 0.389 0.000 0.868 210 Q CA 0.730 56.630 55.803 0.162 0.000 0.944 210 Q CB 2.175 30.959 28.738 0.076 0.000 1.104 210 Q HN 0.783 nan 8.270 nan 0.000 0.531 211 G N 0.423 109.389 108.800 0.276 0.000 2.694 211 G HA2 0.702 4.662 3.960 -0.000 0.000 0.290 211 G HA3 0.702 4.662 3.960 -0.000 0.000 0.290 211 G C -1.345 173.584 174.900 0.049 0.000 1.386 211 G CA -0.556 44.628 45.100 0.140 0.000 0.872 211 G HN 0.017 nan 8.290 nan 0.000 0.475 212 I N 0.732 121.335 120.570 0.054 0.000 2.478 212 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 212 I C -0.170 176.052 176.117 0.175 0.000 1.042 212 I CA -1.008 60.339 61.300 0.079 0.000 1.067 212 I CB 2.387 40.408 38.000 0.035 0.000 1.233 212 I HN 0.155 nan 8.210 nan 0.000 0.431 213 V N 5.220 125.270 119.914 0.226 0.000 2.434 213 V HA -0.011 4.109 4.120 -0.000 0.000 0.281 213 V C 0.789 176.976 176.094 0.154 0.000 1.005 213 V CA 0.633 63.095 62.300 0.269 0.000 1.089 213 V CB 0.472 32.440 31.823 0.242 0.000 0.978 213 V HN 0.948 nan 8.190 nan 0.000 0.474 214 S N 5.165 120.884 115.700 0.032 0.000 2.910 214 S HA 0.415 4.884 4.470 -0.000 0.000 0.167 214 S C 0.216 174.917 174.600 0.169 0.000 0.681 214 S CA 0.012 58.315 58.200 0.172 0.000 0.828 214 S CB 0.451 63.711 63.200 0.098 0.000 0.739 214 S HN 0.886 nan 8.310 nan 0.000 0.611 215 W N 0.061 121.210 121.300 -0.252 0.000 3.624 215 W HA 0.702 5.362 4.660 -0.000 0.000 0.359 215 W C -0.145 176.178 176.519 -0.328 0.000 1.122 215 W CA -0.267 56.924 57.345 -0.256 0.000 1.009 215 W CB 0.226 29.544 29.460 -0.237 0.000 1.586 215 W HN 0.717 nan 8.180 nan 0.000 0.610 216 G N 0.030 108.790 108.800 -0.065 0.000 2.320 216 G HA2 0.390 4.350 3.960 -0.000 0.000 0.296 216 G HA3 0.390 4.350 3.960 -0.000 0.000 0.296 216 G C -2.033 173.007 174.900 0.234 0.000 1.306 216 G CA -0.053 44.937 45.100 -0.183 0.000 0.836 216 G HN 0.684 nan 8.290 nan 0.000 0.517 220 c N 0.092 118.723 118.600 0.050 0.000 3.074 220 c HA 0.817 5.387 4.570 -0.000 0.000 0.224 220 c C -0.109 174.006 174.090 0.042 0.000 1.988 220 c CA -0.258 56.096 56.329 0.041 0.000 1.470 220 c CB -0.762 41.764 42.510 0.027 0.000 2.762 220 c HN 0.814 nan 8.230 nan 0.000 0.502 221 Q N 0.935 120.762 119.800 0.046 0.000 2.964 221 Q HA 0.106 4.446 4.340 -0.000 0.000 0.215 221 Q C -1.123 174.893 176.000 0.026 0.000 1.019 221 Q CA -0.288 55.535 55.803 0.033 0.000 0.990 221 Q CB 0.710 29.469 28.738 0.035 0.000 2.131 221 Q HN 0.471 nan 8.270 nan 0.000 0.522 222 K N 2.257 122.665 120.400 0.014 0.000 2.382 222 K HA 0.177 4.497 4.320 -0.000 0.000 0.275 222 K C -0.255 176.332 176.600 -0.022 0.000 1.009 222 K CA 0.458 56.749 56.287 0.007 0.000 0.970 222 K CB 0.303 32.806 32.500 0.005 0.000 0.934 222 K HN 0.756 nan 8.250 nan 0.000 0.479 223 N N 1.614 120.295 118.700 -0.031 0.000 2.863 223 N HA -0.130 4.610 4.740 -0.000 0.000 0.245 223 N C -1.094 174.300 175.510 -0.194 0.000 1.001 223 N CA 1.017 54.015 53.050 -0.087 0.000 0.901 223 N CB -0.502 37.934 38.487 -0.084 0.000 1.124 223 N HN 0.518 nan 8.380 nan 0.000 0.582 224 K N 0.221 120.541 120.400 -0.133 0.000 3.174 224 K HA 0.334 4.654 4.320 -0.000 0.000 0.207 224 K C -2.284 174.362 176.600 0.076 0.000 1.190 224 K CA -1.603 54.618 56.287 -0.111 0.000 1.054 224 K CB 0.695 33.196 32.500 0.002 0.000 1.154 224 K HN 0.280 nan 8.250 nan 0.000 0.495 225 P HA 0.058 nan 4.420 nan 0.000 0.272 225 P C 0.388 177.721 177.300 0.055 0.000 1.240 225 P CA -0.235 62.919 63.100 0.090 0.000 0.791 225 P CB 0.786 32.527 31.700 0.069 0.000 0.978 226 G N 0.077 108.826 108.800 -0.085 0.000 2.441 226 G HA2 0.387 4.347 3.960 -0.000 0.000 0.243 226 G HA3 0.387 4.347 3.960 -0.000 0.000 0.243 226 G C -0.365 174.045 174.900 -0.816 0.000 1.281 226 G CA -0.402 44.447 45.100 -0.420 0.000 0.854 226 G HN 0.340 nan 8.290 nan 0.000 0.560 227 V N 2.196 121.383 119.914 -1.212 0.000 2.427 227 V HA 0.470 4.590 4.120 -0.000 0.000 0.286 227 V C -0.731 174.559 176.094 -1.339 0.000 1.034 227 V CA -0.737 60.782 62.300 -1.301 0.000 0.893 227 V CB 0.584 31.274 31.823 -1.887 0.000 0.982 227 V HN 0.619 nan 8.190 nan 0.000 0.452 228 Y N 0.642 120.580 120.300 -0.603 0.000 2.598 228 Y HA 0.547 5.096 4.550 -0.000 0.000 0.340 228 Y C 0.785 176.435 175.900 -0.416 0.000 1.038 228 Y CA -1.011 56.735 58.100 -0.591 0.000 1.100 228 Y CB 1.629 39.500 38.460 -0.982 0.000 1.281 228 Y HN 0.506 nan 8.280 nan 0.000 0.488 229 T N 2.534 117.055 114.554 -0.055 0.000 2.761 229 T HA 0.157 4.507 4.350 -0.000 0.000 0.296 229 T C -0.078 174.777 174.700 0.259 0.000 0.934 229 T CA -0.776 61.378 62.100 0.091 0.000 1.091 229 T CB 0.042 68.931 68.868 0.035 0.000 0.896 229 T HN 0.283 nan 8.240 nan 0.000 0.515 230 K N 3.928 124.586 120.400 0.429 0.000 2.083 230 K HA 0.117 4.437 4.320 -0.000 0.000 0.246 230 K C 1.167 178.033 176.600 0.445 0.000 1.160 230 K CA -0.185 56.413 56.287 0.518 0.000 1.060 230 K CB 0.131 32.836 32.500 0.342 0.000 1.417 230 K HN 0.386 nan 8.250 nan 0.000 0.329 231 V N 0.969 121.126 119.914 0.406 0.000 2.439 231 V HA -0.370 3.750 4.120 -0.000 0.000 0.253 231 V C 2.562 178.846 176.094 0.317 0.000 1.074 231 V CA 2.140 64.676 62.300 0.394 0.000 1.076 231 V CB -0.993 30.968 31.823 0.231 0.000 0.664 231 V HN 0.893 nan 8.190 nan 0.000 0.461 232 c N 0.449 119.160 118.600 0.186 0.000 2.397 232 c HA -0.164 4.406 4.570 -0.000 0.000 0.286 232 c C 2.177 176.291 174.090 0.040 0.000 1.308 232 c CA 1.196 57.576 56.329 0.084 0.000 1.805 232 c CB -1.784 40.739 42.510 0.022 0.000 1.952 232 c HN 0.594 nan 8.230 nan 0.000 0.518 233 N N -0.743 117.956 118.700 -0.002 0.000 2.412 233 N HA 0.135 4.875 4.740 -0.000 0.000 0.184 233 N C 0.682 175.951 175.510 -0.403 0.000 1.101 233 N CA 0.702 53.599 53.050 -0.255 0.000 0.881 233 N CB -0.215 38.027 38.487 -0.409 0.000 0.969 233 N HN 0.769 nan 8.380 nan 0.000 0.459 234 Y N -1.437 118.928 120.300 0.108 0.000 2.500 234 Y HA 0.268 4.818 4.550 -0.000 0.000 0.246 234 Y C 1.662 177.690 175.900 0.215 0.000 1.146 234 Y CA -0.241 57.975 58.100 0.194 0.000 1.230 234 Y CB 0.301 38.892 38.460 0.219 0.000 1.214 234 Y HN -0.190 nan 8.280 nan 0.000 0.526 235 V N -0.721 119.334 119.914 0.235 0.000 2.453 235 V HA -0.308 3.812 4.120 -0.000 0.000 0.252 235 V C 2.037 178.194 176.094 0.105 0.000 1.068 235 V CA 2.459 64.845 62.300 0.143 0.000 1.070 235 V CB -0.554 31.317 31.823 0.079 0.000 0.664 235 V HN 0.366 nan 8.190 nan 0.000 0.461 236 S N -1.705 114.070 115.700 0.124 0.000 2.362 236 S HA -0.185 4.285 4.470 -0.000 0.000 0.221 236 S C 1.467 176.142 174.600 0.125 0.000 1.032 236 S CA 1.346 59.600 58.200 0.091 0.000 0.973 236 S CB -0.393 62.858 63.200 0.085 0.000 0.849 236 S HN 0.798 nan 8.310 nan 0.000 0.465 237 W N 2.653 124.002 121.300 0.081 0.000 2.333 237 W HA -0.130 4.530 4.660 -0.000 0.000 0.316 237 W C 1.623 178.158 176.519 0.026 0.000 1.215 237 W CA 1.220 58.621 57.345 0.093 0.000 1.278 237 W CB -0.642 28.960 29.460 0.238 0.000 1.154 237 W HN 0.190 nan 8.180 nan 0.000 0.486 238 I N 0.921 121.435 120.570 -0.094 0.000 2.099 238 I HA -0.397 3.773 4.170 -0.000 0.000 0.239 238 I C 2.582 178.441 176.117 -0.430 0.000 1.066 238 I CA 2.022 63.100 61.300 -0.371 0.000 1.324 238 I CB -0.802 37.154 38.000 -0.074 0.000 1.037 238 I HN -0.055 nan 8.210 nan 0.000 0.401 239 K N 0.118 120.379 120.400 -0.233 0.000 2.044 239 K HA -0.292 4.028 4.320 -0.000 0.000 0.210 239 K C 2.225 178.679 176.600 -0.243 0.000 1.049 239 K CA 1.872 58.039 56.287 -0.199 0.000 0.927 239 K CB -0.251 32.191 32.500 -0.098 0.000 0.713 239 K HN 0.205 nan 8.250 nan 0.000 0.443 240 Q N 0.354 120.019 119.800 -0.224 0.000 2.030 240 Q HA -0.138 4.201 4.340 -0.000 0.000 0.204 240 Q C 1.963 177.793 176.000 -0.283 0.000 0.986 240 Q CA 2.447 58.129 55.803 -0.201 0.000 0.843 240 Q CB -0.243 28.419 28.738 -0.127 0.000 0.904 240 Q HN 0.256 nan 8.270 nan 0.000 0.420 241 T N 0.271 114.540 114.554 -0.476 0.000 2.708 241 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 241 T C 1.772 176.101 174.700 -0.618 0.000 1.037 241 T CA 1.398 63.151 62.100 -0.579 0.000 1.146 241 T CB -0.265 67.992 68.868 -1.020 0.000 0.865 241 T HN 0.209 nan 8.240 nan 0.000 0.435 242 I N 1.273 121.357 120.570 -0.810 0.000 2.286 242 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 242 I C 2.625 178.447 176.117 -0.492 0.000 1.115 242 I CA 1.052 61.697 61.300 -1.090 0.000 1.392 242 I CB -0.249 37.085 38.000 -1.109 0.000 1.065 242 I HN 0.186 nan 8.210 nan 0.000 0.418 243 A N -1.454 121.172 122.820 -0.323 0.000 2.206 243 A HA -0.026 4.294 4.320 -0.000 0.000 0.211 243 A C 2.303 179.832 177.584 -0.092 0.000 1.158 243 A CA 1.305 53.249 52.037 -0.155 0.000 0.761 243 A CB -0.215 18.710 19.000 -0.125 0.000 0.801 243 A HN 0.322 nan 8.150 nan 0.000 0.473 244 S N -0.641 114.997 115.700 -0.103 0.000 2.526 244 S HA 0.185 4.655 4.470 -0.000 0.000 0.220 244 S C 0.638 175.248 174.600 0.018 0.000 1.017 244 S CA -0.474 57.703 58.200 -0.038 0.000 0.930 244 S CB 0.012 63.185 63.200 -0.045 0.000 0.856 244 S HN 0.633 nan 8.310 nan 0.000 0.497 245 N N 0.000 118.732 118.700 0.053 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.158 53.050 0.180 0.000 0.885 245 N CB 0.000 38.617 38.487 0.216 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667