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 2r4o_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGFQLNEFSS SGLGRAYSGE GAIADDAGNV SRGGGLITMF DRPTFSAGAV DATA SEQUENCE YIDPDVNISG TSPSGRSLKA DNIAPTAWVP NMHFVAPIND QFGWGASITS DATA SEQUENCE NYGLATEFND TYAGGSVGGT TDLETMNLNL SGAYRLNNAW SFGLGFNAVY DATA SEQUENCE ARAKIERFAG DLGQLVAGQI MQSPAGQTQQ GQALAATANG IDSNTKTAHL DATA SEQUENCE NGNQWGFGWN AGILYELDKN NRYALTYRSE VKIDFKGNYS SDLNRAFNNY DATA SEQUENCE GLPIPTATGG ATQSGYLTLN LPEMWEVSGY NRVDPQWAIH YSLAYTSWSQ DATA SEQUENCE FQQLKATSTS GDTLFQKHEG FKDAYRIALG TTYYYDDNWT FRTGIAFDDS DATA SEQUENCE PVPAQNRSIS IPDQDRFWLS AGTTYAFNKD ASVDVGVSYM HGQSVKINEG DATA SEQUENCE PYQFESEGKA WLFGTNFNYA F 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 0.000 177.469 177.584 -0.191 0.000 1.274 1 A CA 0.000 51.971 52.037 -0.110 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 G N 1.398 109.846 108.800 -0.587 0.000 2.622 2 G HA2 -0.062 3.896 3.960 -0.002 0.000 0.307 2 G HA3 -0.062 3.896 3.960 -0.002 0.000 0.307 2 G C 0.284 175.037 174.900 -0.243 0.000 1.226 2 G CA 1.564 46.114 45.100 -0.917 0.000 0.997 2 G HN 2.243 nan 8.290 nan 0.000 0.551 3 F N 1.333 121.400 119.950 0.195 0.000 2.881 3 F HA 0.636 5.162 4.527 -0.002 0.000 0.343 3 F C 0.369 176.453 175.800 0.475 0.000 1.233 3 F CA -0.213 57.971 58.000 0.306 0.000 1.262 3 F CB -0.368 38.758 39.000 0.210 0.000 0.980 3 F HN 0.734 nan 8.300 nan 0.000 0.506 4 Q N 1.097 121.242 119.800 0.575 0.000 2.230 4 Q HA 0.687 5.026 4.340 -0.002 0.000 0.248 4 Q C -1.357 174.684 176.000 0.067 0.000 0.915 4 Q CA -0.698 55.222 55.803 0.195 0.000 0.900 4 Q CB 2.214 30.922 28.738 -0.052 0.000 1.229 4 Q HN 0.578 nan 8.270 nan 0.000 0.439 5 L N 3.409 124.575 121.223 -0.096 0.000 2.298 5 L HA 0.336 4.675 4.340 -0.002 0.000 0.284 5 L C -0.060 176.743 176.870 -0.112 0.000 1.013 5 L CA -0.583 54.243 54.840 -0.023 0.000 0.824 5 L CB 1.359 43.426 42.059 0.014 0.000 1.221 5 L HN 0.806 nan 8.230 nan 0.000 0.418 6 N N 1.035 119.690 118.700 -0.076 0.000 2.148 6 N HA -0.134 4.605 4.740 -0.002 0.000 0.186 6 N C 0.929 176.285 175.510 -0.256 0.000 1.031 6 N CA 0.625 53.514 53.050 -0.269 0.000 0.848 6 N CB 0.060 38.324 38.487 -0.371 0.000 1.005 6 N HN 0.522 nan 8.380 nan 0.000 0.427 7 E N 1.035 121.149 120.200 -0.144 0.000 3.022 7 E HA -0.418 3.931 4.350 -0.002 0.000 0.210 7 E C 1.446 178.006 176.600 -0.065 0.000 0.881 7 E CA 2.124 58.521 56.400 -0.004 0.000 1.524 7 E CB -1.481 28.270 29.700 0.085 0.000 1.544 7 E HN 0.575 nan 8.360 nan 0.000 0.432 8 F N 0.199 120.056 119.950 -0.155 0.000 2.893 8 F HA -0.349 4.177 4.527 -0.002 0.000 0.415 8 F C 0.485 176.315 175.800 0.050 0.000 0.597 8 F CA 2.082 60.042 58.000 -0.068 0.000 0.744 8 F CB -1.413 37.526 39.000 -0.101 0.000 1.499 8 F HN 0.363 nan 8.300 nan 0.000 0.272 9 S N -0.951 114.262 115.700 -0.810 0.000 2.592 9 S HA 0.582 5.051 4.470 -0.002 0.000 0.275 9 S C 0.322 174.735 174.600 -0.312 0.000 1.169 9 S CA -0.097 57.695 58.200 -0.681 0.000 0.958 9 S CB 1.483 63.953 63.200 -1.217 0.000 1.095 9 S HN 0.330 nan 8.310 nan 0.000 0.471 10 S N 2.774 118.322 115.700 -0.252 0.000 2.371 10 S HA -0.096 4.373 4.470 -0.002 0.000 0.224 10 S C 2.230 176.687 174.600 -0.238 0.000 1.029 10 S CA 1.626 59.691 58.200 -0.224 0.000 0.978 10 S CB -0.458 62.572 63.200 -0.282 0.000 0.833 10 S HN 1.066 nan 8.310 nan 0.000 0.466 11 S N 1.397 116.938 115.700 -0.265 0.000 2.420 11 S HA -0.090 4.379 4.470 -0.002 0.000 0.237 11 S C 1.795 176.266 174.600 -0.215 0.000 1.023 11 S CA 1.334 59.388 58.200 -0.243 0.000 0.991 11 S CB -0.738 62.318 63.200 -0.241 0.000 0.792 11 S HN 0.539 nan 8.310 nan 0.000 0.488 12 G N 0.491 109.162 108.800 -0.214 0.000 2.762 12 G HA2 0.221 4.180 3.960 -0.002 0.000 0.209 12 G HA3 0.221 4.180 3.960 -0.002 0.000 0.209 12 G C 1.125 175.688 174.900 -0.561 0.000 1.134 12 G CA 0.292 45.282 45.100 -0.183 0.000 0.781 12 G HN 0.431 nan 8.290 nan 0.000 0.528 13 L N 1.958 122.922 121.223 -0.432 0.000 2.187 13 L HA 0.096 4.435 4.340 -0.002 0.000 0.213 13 L C 2.549 179.207 176.870 -0.353 0.000 1.100 13 L CA 2.113 56.643 54.840 -0.517 0.000 0.765 13 L CB -0.626 41.405 42.059 -0.046 0.000 0.904 13 L HN 0.133 nan 8.230 nan 0.000 0.437 14 G N -0.102 108.550 108.800 -0.246 0.000 2.432 14 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.219 14 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.219 14 G C 1.224 176.063 174.900 -0.101 0.000 1.135 14 G CA 0.629 45.647 45.100 -0.137 0.000 0.767 14 G HN 0.602 nan 8.290 nan 0.000 0.550 15 R N -0.532 119.876 120.500 -0.152 0.000 2.791 15 R HA 0.621 4.960 4.340 -0.002 0.000 0.357 15 R C 0.857 177.073 176.300 -0.139 0.000 1.173 15 R CA 0.160 56.234 56.100 -0.043 0.000 1.060 15 R CB -0.112 30.296 30.300 0.180 0.000 1.406 15 R HN 0.243 nan 8.270 nan 0.000 0.580 16 A N 1.495 124.156 122.820 -0.265 0.000 2.624 16 A HA -0.285 4.034 4.320 -0.002 0.000 0.302 16 A C -0.243 177.091 177.584 -0.418 0.000 1.504 16 A CA 0.921 52.762 52.037 -0.326 0.000 0.804 16 A CB -2.316 16.666 19.000 -0.031 0.000 1.020 16 A HN 0.731 nan 8.150 nan 0.000 0.444 17 Y N -1.749 118.480 120.300 -0.119 0.000 2.975 17 Y HA -0.180 4.369 4.550 -0.002 0.000 0.194 17 Y C 0.883 176.748 175.900 -0.058 0.000 1.437 17 Y CA 0.911 58.967 58.100 -0.073 0.000 0.863 17 Y CB -1.915 36.461 38.460 -0.139 0.000 1.368 17 Y HN 1.301 nan 8.280 nan 0.000 0.365 18 S N 0.458 116.233 115.700 0.125 0.000 2.406 18 S HA 0.627 5.095 4.470 -0.002 0.000 0.224 18 S C 0.735 175.475 174.600 0.234 0.000 1.426 18 S CA -0.267 58.023 58.200 0.149 0.000 1.179 18 S CB 1.289 64.550 63.200 0.102 0.000 1.042 18 S HN 1.604 nan 8.310 nan 0.000 0.479 19 G N 1.268 110.175 108.800 0.180 0.000 2.144 19 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.218 19 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.218 19 G C -0.312 174.659 174.900 0.118 0.000 0.988 19 G CA -0.537 44.662 45.100 0.164 0.000 0.659 19 G HN 0.655 nan 8.290 nan 0.000 0.522 20 E N 0.428 120.712 120.200 0.140 0.000 2.614 20 E HA 0.399 4.748 4.350 -0.002 0.000 0.245 20 E C 1.258 177.904 176.600 0.077 0.000 1.039 20 E CA 1.231 57.717 56.400 0.144 0.000 0.948 20 E CB 0.319 30.187 29.700 0.281 0.000 0.937 20 E HN 1.475 nan 8.360 nan 0.000 0.498 21 G N 1.664 110.494 108.800 0.051 0.000 2.559 21 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.202 21 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.202 21 G C 0.491 175.413 174.900 0.037 0.000 0.992 21 G CA 0.036 45.161 45.100 0.042 0.000 0.764 21 G HN 0.681 nan 8.290 nan 0.000 0.525 22 A N -0.310 122.513 122.820 0.004 0.000 2.665 22 A HA 0.674 4.993 4.320 -0.002 0.000 0.268 22 A C 0.322 177.807 177.584 -0.165 0.000 1.044 22 A CA 0.570 52.588 52.037 -0.031 0.000 0.993 22 A CB 0.189 19.191 19.000 0.003 0.000 1.229 22 A HN 0.981 nan 8.150 nan 0.000 0.576 23 I N 0.763 121.199 120.570 -0.224 0.000 2.976 23 I HA 0.528 4.697 4.170 -0.002 0.000 0.328 23 I C 0.153 176.059 176.117 -0.351 0.000 1.396 23 I CA -0.540 60.458 61.300 -0.504 0.000 0.869 23 I CB 0.362 38.124 38.000 -0.397 0.000 2.156 23 I HN 0.227 nan 8.210 nan 0.000 0.595 24 A N 3.735 126.393 122.820 -0.269 0.000 2.450 24 A HA 0.510 4.829 4.320 -0.002 0.000 0.255 24 A C -0.740 176.693 177.584 -0.251 0.000 1.096 24 A CA 0.306 52.265 52.037 -0.129 0.000 0.778 24 A CB 0.002 18.994 19.000 -0.013 0.000 1.031 24 A HN 0.742 nan 8.150 nan 0.000 0.494 25 D N 0.914 121.248 120.400 -0.111 0.000 2.390 25 D HA 0.316 4.955 4.640 -0.002 0.000 0.121 25 D C -0.680 175.602 176.300 -0.030 0.000 0.990 25 D CA 0.306 54.228 54.000 -0.130 0.000 1.316 25 D CB -0.364 40.338 40.800 -0.163 0.000 3.093 25 D HN 0.653 nan 8.370 nan 0.000 0.702 26 D N 1.002 121.436 120.400 0.057 0.000 2.880 26 D HA 0.001 4.640 4.640 -0.002 0.000 0.190 26 D C 0.816 177.132 176.300 0.026 0.000 0.883 26 D CA 1.475 55.476 54.000 0.001 0.000 0.962 26 D CB -1.744 39.001 40.800 -0.093 0.000 1.050 26 D HN 1.719 nan 8.370 nan 0.000 0.459 27 A N -0.191 122.759 122.820 0.217 0.000 5.581 27 A HA 0.206 4.525 4.320 -0.002 0.000 0.286 27 A C 2.452 179.958 177.584 -0.130 0.000 2.048 27 A CA 3.112 55.151 52.037 0.004 0.000 0.715 27 A CB -2.030 16.861 19.000 -0.182 0.000 1.192 27 A HN 2.089 nan 8.150 nan 0.000 0.364 28 G N -0.299 108.324 108.800 -0.296 0.000 4.230 28 G HA2 -0.366 3.592 3.960 -0.002 0.000 0.340 28 G HA3 -0.366 3.592 3.960 -0.002 0.000 0.340 28 G C 0.611 175.232 174.900 -0.466 0.000 1.315 28 G CA 1.768 46.346 45.100 -0.870 0.000 1.033 28 G HN 2.729 nan 8.290 nan 0.000 0.741 29 N N 1.675 120.301 118.700 -0.124 0.000 3.058 29 N HA 0.296 5.035 4.740 -0.002 0.000 0.317 29 N C 1.025 176.601 175.510 0.111 0.000 1.266 29 N CA 1.201 54.375 53.050 0.206 0.000 1.145 29 N CB 0.997 39.640 38.487 0.261 0.000 1.426 29 N HN 0.861 nan 8.380 nan 0.000 0.561 30 V N -0.185 119.772 119.914 0.072 0.000 2.690 30 V HA 0.086 4.205 4.120 -0.002 0.000 0.240 30 V C 0.760 176.888 176.094 0.057 0.000 1.078 30 V CA 0.824 63.153 62.300 0.049 0.000 1.102 30 V CB -0.368 31.417 31.823 -0.064 0.000 0.800 30 V HN 0.637 nan 8.190 nan 0.000 0.479 31 S N 1.366 117.129 115.700 0.105 0.000 2.549 31 S HA 0.316 4.785 4.470 -0.002 0.000 0.279 31 S C 0.800 175.352 174.600 -0.080 0.000 1.321 31 S CA 0.359 58.587 58.200 0.047 0.000 1.054 31 S CB 0.934 64.206 63.200 0.120 0.000 0.899 31 S HN 0.724 nan 8.310 nan 0.000 0.497 32 R N 0.742 121.154 120.500 -0.147 0.000 3.584 32 R HA -0.147 4.192 4.340 -0.002 0.000 0.488 32 R C 0.687 176.915 176.300 -0.122 0.000 0.869 32 R CA 1.172 57.128 56.100 -0.240 0.000 1.325 32 R CB -1.821 28.183 30.300 -0.494 0.000 2.015 32 R HN 0.988 nan 8.270 nan 0.000 0.489 33 G N -1.656 107.120 108.800 -0.041 0.000 2.532 33 G HA2 0.357 4.316 3.960 -0.002 0.000 0.198 33 G HA3 0.357 4.316 3.960 -0.002 0.000 0.198 33 G C 1.208 176.144 174.900 0.060 0.000 1.301 33 G CA 0.912 46.024 45.100 0.021 0.000 0.651 33 G HN 0.864 nan 8.290 nan 0.000 0.972 34 G N 0.786 109.623 108.800 0.062 0.000 4.156 34 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.222 34 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.222 34 G C 1.682 176.663 174.900 0.134 0.000 1.624 34 G CA 1.376 46.535 45.100 0.099 0.000 1.618 34 G HN 1.527 nan 8.290 nan 0.000 0.769 35 G N 0.024 108.913 108.800 0.149 0.000 2.740 35 G HA2 0.262 4.221 3.960 -0.002 0.000 0.208 35 G HA3 0.262 4.221 3.960 -0.002 0.000 0.208 35 G C 1.400 176.399 174.900 0.165 0.000 1.148 35 G CA 1.000 46.208 45.100 0.181 0.000 0.795 35 G HN 0.486 nan 8.290 nan 0.000 0.526 36 L N 0.055 121.369 121.223 0.153 0.000 2.249 36 L HA 0.207 4.546 4.340 -0.002 0.000 0.207 36 L C 2.788 179.826 176.870 0.280 0.000 1.090 36 L CA 0.526 55.476 54.840 0.183 0.000 0.802 36 L CB -0.896 41.275 42.059 0.186 0.000 0.947 36 L HN 0.242 nan 8.230 nan 0.000 0.453 37 I N 0.785 121.487 120.570 0.219 0.000 2.151 37 I HA -0.489 3.680 4.170 -0.002 0.000 0.236 37 I C 2.523 178.826 176.117 0.310 0.000 1.000 37 I CA 2.469 63.891 61.300 0.203 0.000 1.285 37 I CB -1.046 37.011 38.000 0.094 0.000 0.994 37 I HN 0.383 nan 8.210 nan 0.000 0.396 38 T N -0.931 113.745 114.554 0.203 0.000 2.931 38 T HA -0.303 4.046 4.350 -0.002 0.000 0.267 38 T C 1.297 176.074 174.700 0.127 0.000 1.133 38 T CA 1.755 63.947 62.100 0.154 0.000 1.115 38 T CB -0.560 68.389 68.868 0.135 0.000 0.808 38 T HN 0.420 nan 8.240 nan 0.000 0.561 39 M N -0.100 119.589 119.600 0.149 0.000 2.549 39 M HA 0.469 4.948 4.480 -0.002 0.000 0.273 39 M C -1.184 174.944 176.300 -0.286 0.000 1.213 39 M CA -0.433 54.830 55.300 -0.061 0.000 0.976 39 M CB 0.118 32.627 32.600 -0.153 0.000 1.457 39 M HN 0.169 nan 8.290 nan 0.000 0.485 40 F N -0.900 119.040 119.950 -0.017 0.000 2.520 40 F HA 0.326 4.851 4.527 -0.002 0.000 0.322 40 F C 0.530 176.323 175.800 -0.012 0.000 1.103 40 F CA -0.823 57.162 58.000 -0.026 0.000 0.926 40 F CB 1.466 40.441 39.000 -0.042 0.000 1.154 40 F HN -0.028 nan 8.300 nan 0.000 0.453 41 D N 0.561 121.033 120.400 0.119 0.000 2.269 41 D HA 0.027 4.666 4.640 -0.002 0.000 0.220 41 D C 0.533 176.896 176.300 0.106 0.000 0.962 41 D CA 1.004 55.054 54.000 0.083 0.000 0.884 41 D CB 0.280 41.100 40.800 0.032 0.000 1.023 41 D HN 0.319 nan 8.370 nan 0.000 0.484 42 R N 0.776 121.347 120.500 0.118 0.000 2.670 42 R HA 0.518 4.857 4.340 -0.002 0.000 0.289 42 R C -3.059 173.286 176.300 0.075 0.000 0.965 42 R CA -2.188 53.972 56.100 0.099 0.000 0.899 42 R CB 0.212 30.560 30.300 0.080 0.000 1.173 42 R HN -0.264 nan 8.270 nan 0.000 0.456 43 P HA -0.025 nan 4.420 nan 0.000 0.255 43 P C -0.827 176.352 177.300 -0.203 0.000 1.173 43 P CA 0.887 63.990 63.100 0.005 0.000 0.780 43 P CB 0.279 32.032 31.700 0.089 0.000 0.758 44 T N 4.755 119.235 114.554 -0.123 0.000 2.779 44 T HA 0.504 4.853 4.350 -0.002 0.000 0.280 44 T C -0.685 173.919 174.700 -0.159 0.000 0.987 44 T CA -0.291 61.710 62.100 -0.165 0.000 0.966 44 T CB 0.419 69.284 68.868 -0.006 0.000 0.933 44 T HN 0.114 nan 8.240 nan 0.000 0.442 45 F N 2.780 122.478 119.950 -0.419 0.000 2.477 45 F HA 0.740 5.266 4.527 -0.002 0.000 0.335 45 F C -0.518 175.202 175.800 -0.134 0.000 1.130 45 F CA -1.300 56.474 58.000 -0.377 0.000 0.948 45 F CB 1.562 40.175 39.000 -0.645 0.000 1.154 45 F HN 0.505 nan 8.300 nan 0.000 0.439 46 S N 4.468 120.115 115.700 -0.088 0.000 2.548 46 S HA 0.983 5.452 4.470 -0.002 0.000 0.286 46 S C -1.228 173.365 174.600 -0.012 0.000 1.098 46 S CA 0.109 58.145 58.200 -0.273 0.000 0.930 46 S CB 1.346 64.457 63.200 -0.148 0.000 1.070 46 S HN 1.386 nan 8.310 nan 0.000 0.480 47 A N 1.853 124.620 122.820 -0.087 0.000 2.568 47 A HA 1.045 5.364 4.320 -0.002 0.000 0.291 47 A C 0.111 177.730 177.584 0.058 0.000 1.159 47 A CA -0.180 51.931 52.037 0.124 0.000 0.679 47 A CB 0.756 19.917 19.000 0.268 0.000 1.285 47 A HN 2.121 nan 8.150 nan 0.000 0.428 48 G N -2.007 106.841 108.800 0.081 0.000 2.350 48 G HA2 0.714 4.673 3.960 -0.002 0.000 0.282 48 G HA3 0.714 4.673 3.960 -0.002 0.000 0.282 48 G C -0.706 174.149 174.900 -0.076 0.000 1.314 48 G CA 0.388 45.499 45.100 0.019 0.000 0.915 48 G HN 2.493 nan 8.290 nan 0.000 0.499 49 A N -1.643 121.054 122.820 -0.206 0.000 2.606 49 A HA 0.842 5.161 4.320 -0.002 0.000 0.293 49 A C -1.325 176.028 177.584 -0.385 0.000 1.082 49 A CA -0.274 51.504 52.037 -0.431 0.000 0.685 49 A CB 1.905 20.329 19.000 -0.961 0.000 1.284 49 A HN 1.833 nan 8.150 nan 0.000 0.408 50 V N 1.904 121.620 119.914 -0.329 0.000 2.378 50 V HA 0.325 4.444 4.120 -0.002 0.000 0.288 50 V C -0.931 175.147 176.094 -0.027 0.000 1.016 50 V CA -0.406 61.816 62.300 -0.130 0.000 0.840 50 V CB 1.083 32.892 31.823 -0.023 0.000 0.994 50 V HN 0.808 nan 8.190 nan 0.000 0.431 51 Y N 6.415 126.723 120.300 0.013 0.000 2.359 51 Y HA 0.581 5.130 4.550 -0.002 0.000 0.334 51 Y C -0.121 175.896 175.900 0.195 0.000 1.058 51 Y CA -0.756 57.450 58.100 0.175 0.000 1.244 51 Y CB 0.792 39.465 38.460 0.356 0.000 1.187 51 Y HN 0.527 nan 8.280 nan 0.000 0.510 52 I N 6.300 126.704 120.570 -0.277 0.000 2.382 52 I HA 0.175 4.344 4.170 -0.002 0.000 0.286 52 I C -1.081 174.787 176.117 -0.414 0.000 1.002 52 I CA -0.663 60.497 61.300 -0.233 0.000 1.135 52 I CB 1.437 39.396 38.000 -0.068 0.000 1.288 52 I HN 0.554 nan 8.210 nan 0.000 0.448 53 D N 9.477 129.710 120.400 -0.278 0.000 2.472 53 D HA 0.350 4.989 4.640 -0.002 0.000 0.234 53 D C -2.528 173.780 176.300 0.015 0.000 1.088 53 D CA -1.782 52.122 54.000 -0.159 0.000 0.882 53 D CB 1.379 42.140 40.800 -0.065 0.000 1.037 53 D HN 0.152 nan 8.370 nan 0.000 0.520 54 P HA 0.313 nan 4.420 nan 0.000 0.296 54 P C -0.995 176.310 177.300 0.008 0.000 1.301 54 P CA -0.612 62.485 63.100 -0.005 0.000 0.862 54 P CB 1.786 33.462 31.700 -0.040 0.000 1.046 55 D N 2.194 122.607 120.400 0.022 0.000 2.404 55 D HA 0.324 4.963 4.640 -0.002 0.000 0.267 55 D C -1.060 175.235 176.300 -0.008 0.000 1.194 55 D CA -0.435 53.578 54.000 0.022 0.000 0.910 55 D CB 0.370 41.217 40.800 0.079 0.000 1.090 55 D HN -0.086 nan 8.370 nan 0.000 0.511 56 V N 3.350 123.238 119.914 -0.044 0.000 2.483 56 V HA 0.603 4.722 4.120 -0.002 0.000 0.295 56 V C -0.279 175.770 176.094 -0.075 0.000 1.035 56 V CA -0.786 61.480 62.300 -0.057 0.000 0.896 56 V CB 1.843 33.620 31.823 -0.077 0.000 0.986 56 V HN 0.463 nan 8.190 nan 0.000 0.447 57 N N 3.764 122.436 118.700 -0.045 0.000 2.235 57 N HA 0.645 5.384 4.740 -0.002 0.000 0.293 57 N C -1.436 174.076 175.510 0.003 0.000 1.083 57 N CA -0.697 52.330 53.050 -0.038 0.000 0.801 57 N CB 1.987 40.474 38.487 -0.001 0.000 1.559 57 N HN 0.352 nan 8.380 nan 0.000 0.472 58 I N 0.997 121.582 120.570 0.025 0.000 2.412 58 I HA 0.541 4.709 4.170 -0.002 0.000 0.296 58 I C 0.088 176.323 176.117 0.196 0.000 0.987 58 I CA -0.568 60.811 61.300 0.132 0.000 1.180 58 I CB 1.214 39.333 38.000 0.197 0.000 1.340 58 I HN 0.724 nan 8.210 nan 0.000 0.455 59 S N 3.772 119.615 115.700 0.238 0.000 2.541 59 S HA 0.988 5.457 4.470 -0.002 0.000 0.280 59 S C -0.502 174.252 174.600 0.256 0.000 1.112 59 S CA -0.259 58.071 58.200 0.216 0.000 0.925 59 S CB 2.611 65.896 63.200 0.142 0.000 1.067 59 S HN 1.254 nan 8.310 nan 0.000 0.479 60 G N 0.932 109.857 108.800 0.208 0.000 2.337 60 G HA2 0.458 4.417 3.960 -0.002 0.000 0.298 60 G HA3 0.458 4.417 3.960 -0.002 0.000 0.298 60 G C -1.357 173.602 174.900 0.099 0.000 1.335 60 G CA -0.376 44.813 45.100 0.149 0.000 0.875 60 G HN 1.051 nan 8.290 nan 0.000 0.579 61 T N -0.211 114.361 114.554 0.031 0.000 2.893 61 T HA 0.712 5.061 4.350 -0.002 0.000 0.293 61 T C -0.190 174.490 174.700 -0.033 0.000 1.027 61 T CA -0.133 61.973 62.100 0.010 0.000 0.988 61 T CB 1.666 70.539 68.868 0.008 0.000 1.043 61 T HN 1.179 nan 8.240 nan 0.000 0.461 62 S N 1.871 117.558 115.700 -0.021 0.000 2.549 62 S HA 0.468 4.937 4.470 -0.002 0.000 0.297 62 S C -1.771 172.783 174.600 -0.077 0.000 1.115 62 S CA -1.880 56.292 58.200 -0.046 0.000 1.059 62 S CB 1.034 64.268 63.200 0.057 0.000 1.046 62 S HN 0.322 nan 8.310 nan 0.000 0.506 63 P HA -0.202 nan 4.420 nan 0.000 0.218 63 P C 1.683 178.935 177.300 -0.080 0.000 1.152 63 P CA 1.963 64.990 63.100 -0.120 0.000 0.857 63 P CB -0.128 31.465 31.700 -0.178 0.000 0.787 64 S N -2.170 113.486 115.700 -0.072 0.000 2.365 64 S HA -0.100 4.368 4.470 -0.002 0.000 0.221 64 S C 1.927 176.514 174.600 -0.022 0.000 1.037 64 S CA 1.816 59.995 58.200 -0.035 0.000 1.060 64 S CB -1.356 61.839 63.200 -0.007 0.000 0.974 64 S HN 0.332 nan 8.310 nan 0.000 0.427 65 G N 0.991 109.781 108.800 -0.016 0.000 3.876 65 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.203 65 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.203 65 G C 0.070 174.970 174.900 0.001 0.000 1.162 65 G CA -0.334 44.761 45.100 -0.008 0.000 0.903 65 G HN 0.498 nan 8.290 nan 0.000 0.390 66 R N 1.221 121.724 120.500 0.004 0.000 2.817 66 R HA 0.400 4.739 4.340 -0.002 0.000 0.264 66 R C 0.499 176.805 176.300 0.011 0.000 1.009 66 R CA 0.908 57.013 56.100 0.008 0.000 1.133 66 R CB 0.502 30.802 30.300 0.000 0.000 1.013 66 R HN 0.326 nan 8.270 nan 0.000 0.453 67 S N 1.084 116.801 115.700 0.029 0.000 2.616 67 S HA 0.179 4.648 4.470 -0.002 0.000 0.277 67 S C 0.948 175.585 174.600 0.063 0.000 1.234 67 S CA -0.835 57.397 58.200 0.055 0.000 1.028 67 S CB 0.702 63.951 63.200 0.081 0.000 0.988 67 S HN 0.449 nan 8.310 nan 0.000 0.522 68 L N 2.714 124.008 121.223 0.119 0.000 2.611 68 L HA 0.272 4.611 4.340 -0.002 0.000 0.229 68 L C 1.087 178.258 176.870 0.502 0.000 1.137 68 L CA 0.409 55.385 54.840 0.227 0.000 0.901 68 L CB -1.238 41.026 42.059 0.342 0.000 1.098 68 L HN 0.728 nan 8.230 nan 0.000 0.456 69 K N 2.048 122.649 120.400 0.335 0.000 2.430 69 K HA 0.178 4.497 4.320 -0.002 0.000 0.280 69 K C 0.003 176.796 176.600 0.322 0.000 1.063 69 K CA 0.058 56.516 56.287 0.285 0.000 1.071 69 K CB 0.454 33.057 32.500 0.172 0.000 0.899 69 K HN 0.168 nan 8.250 nan 0.000 0.473 70 A N 5.196 128.150 122.820 0.224 0.000 2.431 70 A HA 0.168 4.487 4.320 -0.002 0.000 0.318 70 A C 0.205 177.750 177.584 -0.064 0.000 1.330 70 A CA -0.772 51.272 52.037 0.012 0.000 0.804 70 A CB 0.590 19.504 19.000 -0.144 0.000 1.135 70 A HN 0.920 nan 8.150 nan 0.000 0.483 71 D N 1.230 121.606 120.400 -0.040 0.000 2.104 71 D HA -0.114 4.525 4.640 -0.002 0.000 0.194 71 D C 0.445 176.691 176.300 -0.090 0.000 0.994 71 D CA 1.601 55.577 54.000 -0.040 0.000 0.830 71 D CB 0.327 41.117 40.800 -0.016 0.000 0.959 71 D HN 0.745 nan 8.370 nan 0.000 0.452 72 N N -1.134 117.478 118.700 -0.147 0.000 2.425 72 N HA 0.187 4.926 4.740 -0.002 0.000 0.289 72 N C -0.148 175.204 175.510 -0.265 0.000 1.074 72 N CA -0.377 52.574 53.050 -0.165 0.000 0.905 72 N CB 1.278 39.707 38.487 -0.096 0.000 1.586 72 N HN -0.244 nan 8.380 nan 0.000 0.490 73 I N 1.400 121.783 120.570 -0.312 0.000 4.033 73 I HA 0.403 4.572 4.170 -0.002 0.000 0.296 73 I C 0.855 176.835 176.117 -0.228 0.000 1.210 73 I CA -0.022 61.039 61.300 -0.398 0.000 1.341 73 I CB -0.432 37.128 38.000 -0.733 0.000 1.369 73 I HN 0.383 nan 8.210 nan 0.000 0.453 74 A N 3.835 126.559 122.820 -0.161 0.000 2.457 74 A HA 0.577 4.896 4.320 -0.002 0.000 0.298 74 A C -2.329 175.214 177.584 -0.067 0.000 1.288 74 A CA -1.010 50.971 52.037 -0.093 0.000 0.956 74 A CB -1.012 17.947 19.000 -0.068 0.000 1.135 74 A HN 0.063 nan 8.150 nan 0.000 0.535 75 P HA 0.148 nan 4.420 nan 0.000 0.271 75 P C 0.926 178.216 177.300 -0.017 0.000 1.244 75 P CA -0.074 63.011 63.100 -0.025 0.000 0.793 75 P CB 0.382 32.077 31.700 -0.009 0.000 0.984 76 T N -1.828 112.726 114.554 -0.001 0.000 2.663 76 T HA 0.388 4.737 4.350 -0.002 0.000 0.325 76 T C -0.064 174.641 174.700 0.007 0.000 1.059 76 T CA -0.342 61.726 62.100 -0.054 0.000 1.039 76 T CB -0.133 68.763 68.868 0.046 0.000 0.996 76 T HN 0.490 nan 8.240 nan 0.000 0.539 77 A N 0.371 123.180 122.820 -0.017 0.000 2.398 77 A HA 0.501 4.820 4.320 -0.002 0.000 0.301 77 A C 0.099 177.854 177.584 0.285 0.000 1.041 77 A CA -1.044 51.062 52.037 0.115 0.000 0.711 77 A CB 0.805 19.837 19.000 0.053 0.000 1.240 77 A HN 1.038 nan 8.150 nan 0.000 0.420 78 W N 2.964 124.340 121.300 0.127 0.000 2.374 78 W HA 0.237 4.896 4.660 -0.002 0.000 0.308 78 W C -0.133 176.475 176.519 0.147 0.000 1.061 78 W CA 1.524 58.977 57.345 0.180 0.000 1.262 78 W CB -0.142 29.404 29.460 0.142 0.000 1.233 78 W HN 0.881 nan 8.180 nan 0.000 0.460 79 V N 1.601 121.563 119.914 0.080 0.000 4.394 79 V HA -0.211 3.908 4.120 -0.002 0.000 0.413 79 V C -2.136 173.776 176.094 -0.304 0.000 0.674 79 V CA 0.011 62.269 62.300 -0.070 0.000 1.706 79 V CB -1.929 29.886 31.823 -0.014 0.000 2.080 79 V HN 0.207 nan 8.190 nan 0.000 0.482 80 P HA 0.579 nan 4.420 nan 0.000 0.284 80 P C -0.633 176.630 177.300 -0.061 0.000 1.287 80 P CA -0.421 62.553 63.100 -0.211 0.000 0.824 80 P CB 1.997 33.696 31.700 -0.002 0.000 1.180 81 N N -0.571 118.118 118.700 -0.018 0.000 2.697 81 N HA 0.757 5.496 4.740 -0.002 0.000 0.272 81 N C -1.069 174.469 175.510 0.047 0.000 1.381 81 N CA -0.932 52.130 53.050 0.019 0.000 0.797 81 N CB 2.171 40.729 38.487 0.119 0.000 1.523 81 N HN 0.453 nan 8.380 nan 0.000 0.518 82 M N 0.819 120.374 119.600 -0.074 0.000 2.482 82 M HA 0.163 4.642 4.480 -0.002 0.000 0.196 82 M C -2.407 173.822 176.300 -0.118 0.000 0.921 82 M CA -0.197 55.159 55.300 0.094 0.000 0.774 82 M CB 0.586 33.264 32.600 0.130 0.000 2.510 82 M HN 0.992 nan 8.290 nan 0.000 0.414 83 H N 3.448 122.643 119.070 0.208 0.000 2.771 83 H HA 0.738 5.293 4.556 -0.002 0.000 0.367 83 H C -1.706 173.759 175.328 0.228 0.000 1.172 83 H CA -0.637 55.505 56.048 0.156 0.000 1.186 83 H CB 2.031 31.841 29.762 0.081 0.000 1.790 83 H HN 0.574 nan 8.280 nan 0.000 0.556 84 F N 1.659 121.610 119.950 0.003 0.000 3.287 84 F HA 0.323 4.848 4.527 -0.002 0.000 0.379 84 F C -1.570 173.964 175.800 -0.443 0.000 1.268 84 F CA -0.803 57.080 58.000 -0.194 0.000 1.220 84 F CB 0.853 39.703 39.000 -0.250 0.000 1.687 84 F HN 0.446 nan 8.300 nan 0.000 0.648 85 V N 5.833 125.651 119.914 -0.160 0.000 2.532 85 V HA 0.919 5.038 4.120 -0.002 0.000 0.295 85 V C -0.945 174.788 176.094 -0.601 0.000 1.041 85 V CA 0.046 61.997 62.300 -0.582 0.000 0.926 85 V CB 1.518 32.860 31.823 -0.803 0.000 0.992 85 V HN 0.805 nan 8.190 nan 0.000 0.457 86 A N 8.287 130.589 122.820 -0.865 0.000 2.429 86 A HA 0.821 5.140 4.320 -0.002 0.000 0.289 86 A C -2.988 174.407 177.584 -0.316 0.000 1.043 86 A CA -1.459 50.225 52.037 -0.588 0.000 0.722 86 A CB 1.798 20.298 19.000 -0.832 0.000 1.243 86 A HN 0.688 nan 8.150 nan 0.000 0.415 87 P HA 0.267 nan 4.420 nan 0.000 0.270 87 P C 0.199 177.590 177.300 0.153 0.000 1.223 87 P CA 0.019 63.167 63.100 0.080 0.000 0.785 87 P CB 1.223 32.991 31.700 0.112 0.000 0.923 88 I N -0.057 120.629 120.570 0.193 0.000 3.570 88 I HA 0.066 4.235 4.170 -0.002 0.000 0.270 88 I C 1.695 177.902 176.117 0.149 0.000 1.162 88 I CA 0.418 61.840 61.300 0.203 0.000 1.413 88 I CB 0.188 38.329 38.000 0.235 0.000 1.437 88 I HN 0.508 nan 8.210 nan 0.000 0.457 89 N N -0.423 118.373 118.700 0.160 0.000 2.829 89 N HA 0.063 4.802 4.740 -0.002 0.000 0.198 89 N C -0.647 174.928 175.510 0.109 0.000 1.697 89 N CA -0.067 53.059 53.050 0.128 0.000 1.137 89 N CB 0.853 39.425 38.487 0.141 0.000 2.368 89 N HN -0.205 nan 8.380 nan 0.000 0.325 90 D N -0.676 119.781 120.400 0.096 0.000 2.527 90 D HA 0.263 4.902 4.640 -0.002 0.000 0.224 90 D C 0.277 176.590 176.300 0.021 0.000 1.217 90 D CA 0.241 54.277 54.000 0.060 0.000 0.819 90 D CB 0.955 41.786 40.800 0.052 0.000 1.061 90 D HN 0.320 nan 8.370 nan 0.000 0.515 91 Q N -0.904 118.889 119.800 -0.013 0.000 2.254 91 Q HA 0.220 4.559 4.340 -0.002 0.000 0.259 91 Q C -0.311 175.263 176.000 -0.710 0.000 0.815 91 Q CA 0.377 55.995 55.803 -0.309 0.000 0.961 91 Q CB 1.746 30.255 28.738 -0.383 0.000 1.140 91 Q HN 0.125 nan 8.270 nan 0.000 0.502 92 F N -0.534 119.395 119.950 -0.036 0.000 2.613 92 F HA 0.751 5.277 4.527 -0.001 0.000 0.314 92 F C 0.409 176.256 175.800 0.078 0.000 1.075 92 F CA -0.996 57.010 58.000 0.010 0.000 0.945 92 F CB 2.311 41.283 39.000 -0.046 0.000 1.310 92 F HN -0.125 nan 8.300 nan 0.000 0.467 93 G N 0.395 109.381 108.800 0.309 0.000 2.632 93 G HA2 0.514 4.473 3.960 -0.002 0.000 0.292 93 G HA3 0.514 4.473 3.960 -0.002 0.000 0.292 93 G C -2.469 172.595 174.900 0.272 0.000 1.465 93 G CA -0.896 44.349 45.100 0.242 0.000 0.824 93 G HN 0.787 nan 8.290 nan 0.000 0.509 94 W N 0.530 121.834 121.300 0.006 0.000 2.962 94 W HA 0.860 5.520 4.660 -0.001 0.000 0.341 94 W C -0.493 175.963 176.519 -0.105 0.000 1.155 94 W CA -1.390 55.939 57.345 -0.027 0.000 1.165 94 W CB 1.533 30.962 29.460 -0.052 0.000 1.435 94 W HN 1.203 nan 8.180 nan 0.000 0.546 95 G N 0.032 108.705 108.800 -0.212 0.000 2.690 95 G HA2 0.794 4.753 3.960 -0.002 0.000 0.291 95 G HA3 0.794 4.753 3.960 -0.002 0.000 0.291 95 G C -2.101 172.726 174.900 -0.121 0.000 1.403 95 G CA -0.352 44.483 45.100 -0.441 0.000 0.864 95 G HN 0.939 nan 8.290 nan 0.000 0.480 96 A N -0.362 122.369 122.820 -0.148 0.000 2.524 96 A HA 1.028 5.347 4.320 -0.002 0.000 0.286 96 A C -0.192 177.413 177.584 0.036 0.000 1.203 96 A CA -0.011 52.053 52.037 0.044 0.000 0.736 96 A CB 1.722 20.797 19.000 0.126 0.000 1.322 96 A HN 2.459 nan 8.150 nan 0.000 0.424 97 S N -1.024 114.690 115.700 0.023 0.000 2.675 97 S HA 0.485 4.954 4.470 -0.002 0.000 0.297 97 S C -1.504 173.039 174.600 -0.095 0.000 1.035 97 S CA -0.539 57.600 58.200 -0.101 0.000 0.852 97 S CB -0.129 63.002 63.200 -0.116 0.000 1.051 97 S HN 0.925 nan 8.310 nan 0.000 0.451 98 I N 3.172 123.647 120.570 -0.158 0.000 2.428 98 I HA 0.440 4.609 4.170 -0.002 0.000 0.279 98 I C 0.331 176.394 176.117 -0.091 0.000 1.040 98 I CA -0.275 60.986 61.300 -0.065 0.000 1.171 98 I CB 1.284 39.282 38.000 -0.003 0.000 1.312 98 I HN 0.934 nan 8.210 nan 0.000 0.470 99 T N 0.487 115.003 114.554 -0.063 0.000 2.768 99 T HA 0.512 4.861 4.350 -0.002 0.000 0.268 99 T C 0.059 174.747 174.700 -0.019 0.000 0.969 99 T CA -0.957 61.125 62.100 -0.030 0.000 1.008 99 T CB 1.891 70.749 68.868 -0.018 0.000 1.371 99 T HN 0.272 nan 8.240 nan 0.000 0.587 100 S N 0.885 116.572 115.700 -0.022 0.000 2.680 100 S HA 0.209 4.678 4.470 -0.002 0.000 0.140 100 S C -0.494 174.064 174.600 -0.071 0.000 1.357 100 S CA -0.776 57.409 58.200 -0.025 0.000 1.201 100 S CB -1.129 62.078 63.200 0.012 0.000 1.547 100 S HN 0.695 nan 8.310 nan 0.000 0.411 101 N N 2.008 120.601 118.700 -0.178 0.000 2.542 101 N HA 0.237 4.975 4.740 -0.002 0.000 0.234 101 N C -0.644 174.505 175.510 -0.602 0.000 1.257 101 N CA 0.071 52.893 53.050 -0.380 0.000 0.883 101 N CB -0.565 37.601 38.487 -0.535 0.000 1.197 101 N HN 0.589 nan 8.380 nan 0.000 0.488 102 Y N -1.559 118.749 120.300 0.014 0.000 2.521 102 Y HA 0.560 5.109 4.550 -0.002 0.000 0.326 102 Y C 0.221 176.154 175.900 0.055 0.000 1.176 102 Y CA -1.071 57.084 58.100 0.093 0.000 1.079 102 Y CB 2.151 40.647 38.460 0.059 0.000 1.341 102 Y HN 0.264 nan 8.280 nan 0.000 0.456 103 G N 1.882 110.853 108.800 0.286 0.000 2.321 103 G HA2 0.459 4.418 3.960 -0.002 0.000 0.339 103 G HA3 0.459 4.418 3.960 -0.002 0.000 0.339 103 G C -2.609 172.324 174.900 0.055 0.000 1.518 103 G CA -0.565 44.568 45.100 0.055 0.000 0.994 103 G HN 1.079 nan 8.290 nan 0.000 0.668 104 L N -1.623 119.579 121.223 -0.035 0.000 2.600 104 L HA 1.070 5.409 4.340 -0.002 0.000 0.257 104 L C 0.569 177.433 176.870 -0.010 0.000 1.048 104 L CA -0.457 54.386 54.840 0.005 0.000 0.869 104 L CB 0.600 42.675 42.059 0.027 0.000 1.482 104 L HN 1.914 nan 8.230 nan 0.000 0.408 105 A N -0.465 122.357 122.820 0.003 0.000 3.763 105 A HA 0.765 5.084 4.320 -0.002 0.000 0.173 105 A C 0.176 177.752 177.584 -0.014 0.000 1.783 105 A CA 0.437 52.468 52.037 -0.011 0.000 1.617 105 A CB -0.821 18.166 19.000 -0.021 0.000 1.579 105 A HN 1.483 nan 8.150 nan 0.000 0.614 106 T N 0.550 115.077 114.554 -0.044 0.000 2.150 106 T HA -0.055 4.293 4.350 -0.002 0.000 0.570 106 T C 0.072 174.757 174.700 -0.025 0.000 0.880 106 T CA 0.555 62.626 62.100 -0.048 0.000 3.027 106 T CB -0.862 68.042 68.868 0.061 0.000 1.841 106 T HN 0.626 nan 8.240 nan 0.000 0.500 107 E N 1.011 121.125 120.200 -0.143 0.000 2.046 107 E HA 0.470 4.819 4.350 -0.002 0.000 0.199 107 E C 0.521 177.133 176.600 0.021 0.000 0.948 107 E CA 0.351 56.705 56.400 -0.076 0.000 0.876 107 E CB 0.132 29.758 29.700 -0.124 0.000 0.901 107 E HN 0.724 nan 8.360 nan 0.000 0.479 108 F N 1.319 121.158 119.950 -0.186 0.000 2.134 108 F HA -0.180 4.346 4.527 -0.002 0.000 0.495 108 F C 0.349 176.016 175.800 -0.222 0.000 1.259 108 F CA -0.495 57.322 58.000 -0.304 0.000 1.591 108 F CB -0.666 38.133 39.000 -0.335 0.000 2.539 108 F HN 0.047 nan 8.300 nan 0.000 0.726 109 N N 3.427 122.104 118.700 -0.039 0.000 2.329 109 N HA -0.043 4.696 4.740 -0.002 0.000 0.237 109 N C 0.958 176.368 175.510 -0.167 0.000 1.258 109 N CA 0.725 53.731 53.050 -0.073 0.000 0.866 109 N CB 0.408 38.874 38.487 -0.035 0.000 1.102 109 N HN 0.658 nan 8.380 nan 0.000 0.440 110 D N -1.007 119.196 120.400 -0.329 0.000 2.403 110 D HA -0.100 4.539 4.640 -0.002 0.000 0.227 110 D C 0.848 176.774 176.300 -0.623 0.000 0.995 110 D CA 0.768 54.272 54.000 -0.828 0.000 0.928 110 D CB 0.060 40.384 40.800 -0.792 0.000 0.887 110 D HN 0.441 nan 8.370 nan 0.000 0.529 111 T N -2.137 112.274 114.554 -0.238 0.000 2.688 111 T HA 0.444 4.793 4.350 -0.002 0.000 0.249 111 T C -1.269 173.492 174.700 0.100 0.000 0.944 111 T CA -0.337 61.716 62.100 -0.079 0.000 1.058 111 T CB 0.135 68.985 68.868 -0.031 0.000 1.673 111 T HN 0.185 nan 8.240 nan 0.000 0.565 112 Y N -0.334 119.947 120.300 -0.031 0.000 2.749 112 Y HA 0.131 4.680 4.550 -0.002 0.000 0.028 112 Y C -0.390 175.510 175.900 -0.000 0.000 2.015 112 Y CA -0.185 57.920 58.100 0.009 0.000 1.247 112 Y CB -1.200 37.283 38.460 0.039 0.000 1.919 112 Y HN 0.980 nan 8.280 nan 0.000 0.282 113 A N 4.695 127.335 122.820 -0.300 0.000 2.520 113 A HA 0.467 4.786 4.320 -0.002 0.000 0.235 113 A C 1.680 178.854 177.584 -0.685 0.000 1.065 113 A CA 1.011 52.887 52.037 -0.268 0.000 0.764 113 A CB -0.503 18.425 19.000 -0.119 0.000 1.002 113 A HN 2.595 nan 8.150 nan 0.000 0.502 114 G N 0.749 109.210 108.800 -0.566 0.000 2.175 114 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.244 114 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.244 114 G C 1.271 176.010 174.900 -0.268 0.000 0.982 114 G CA 0.872 45.456 45.100 -0.861 0.000 0.641 114 G HN 1.916 nan 8.290 nan 0.000 0.527 115 G N 0.621 109.405 108.800 -0.027 0.000 2.509 115 G HA2 0.120 4.079 3.960 -0.002 0.000 0.218 115 G HA3 0.120 4.079 3.960 -0.002 0.000 0.218 115 G C 1.789 176.727 174.900 0.063 0.000 1.124 115 G CA 1.902 47.074 45.100 0.120 0.000 0.776 115 G HN 0.863 nan 8.290 nan 0.000 0.547 116 S N -0.738 114.969 115.700 0.013 0.000 2.407 116 S HA -0.102 4.367 4.470 -0.002 0.000 0.235 116 S C 1.390 176.016 174.600 0.043 0.000 1.036 116 S CA 1.226 59.461 58.200 0.059 0.000 1.013 116 S CB -0.005 63.259 63.200 0.106 0.000 0.820 116 S HN 0.241 nan 8.310 nan 0.000 0.476 117 V N 0.171 120.057 119.914 -0.046 0.000 2.792 117 V HA 0.621 4.740 4.120 -0.002 0.000 0.360 117 V C 0.572 176.521 176.094 -0.241 0.000 1.306 117 V CA 0.444 62.710 62.300 -0.056 0.000 1.245 117 V CB 0.356 32.180 31.823 0.001 0.000 1.382 117 V HN 0.392 nan 8.190 nan 0.000 0.636 118 G N -0.994 107.641 108.800 -0.275 0.000 2.529 118 G HA2 0.260 4.219 3.960 -0.002 0.000 0.174 118 G HA3 0.260 4.219 3.960 -0.002 0.000 0.174 118 G C 1.135 175.953 174.900 -0.137 0.000 1.373 118 G CA 0.765 45.458 45.100 -0.677 0.000 0.820 118 G HN 0.781 nan 8.290 nan 0.000 0.962 119 G N 0.746 109.615 108.800 0.114 0.000 3.331 119 G HA2 -0.110 3.848 3.960 -0.002 0.000 0.259 119 G HA3 -0.110 3.848 3.960 -0.002 0.000 0.259 119 G C 0.554 175.643 174.900 0.314 0.000 1.004 119 G CA 1.794 47.127 45.100 0.389 0.000 0.753 119 G HN 0.913 nan 8.290 nan 0.000 1.125 120 T N -2.277 112.394 114.554 0.195 0.000 2.786 120 T HA 0.585 4.934 4.350 -0.002 0.000 0.316 120 T C -1.371 173.369 174.700 0.067 0.000 1.503 120 T CA -0.003 62.182 62.100 0.142 0.000 1.019 120 T CB 2.118 71.066 68.868 0.133 0.000 1.415 120 T HN 0.481 nan 8.240 nan 0.000 0.496 121 T N 2.372 116.950 114.554 0.042 0.000 3.483 121 T HA 0.544 4.893 4.350 -0.002 0.000 0.329 121 T C -1.905 172.775 174.700 -0.034 0.000 1.014 121 T CA -0.763 61.336 62.100 -0.003 0.000 1.056 121 T CB 1.031 69.914 68.868 0.026 0.000 1.090 121 T HN 0.567 nan 8.240 nan 0.000 0.460 122 D N 2.052 122.409 120.400 -0.072 0.000 2.787 122 D HA 0.637 5.276 4.640 -0.002 0.000 0.246 122 D C -1.204 175.020 176.300 -0.127 0.000 1.150 122 D CA -0.573 53.380 54.000 -0.079 0.000 0.864 122 D CB 2.162 42.929 40.800 -0.055 0.000 1.481 122 D HN 0.324 nan 8.370 nan 0.000 0.509 123 L N 1.532 122.677 121.223 -0.130 0.000 2.518 123 L HA 0.391 4.730 4.340 -0.002 0.000 0.262 123 L C -1.258 175.548 176.870 -0.107 0.000 0.982 123 L CA -0.302 54.443 54.840 -0.159 0.000 0.873 123 L CB 1.371 43.270 42.059 -0.266 0.000 1.198 123 L HN 0.339 nan 8.230 nan 0.000 0.427 124 E N 2.886 123.024 120.200 -0.103 0.000 2.216 124 E HA 0.633 4.982 4.350 -0.002 0.000 0.279 124 E C -0.797 175.734 176.600 -0.115 0.000 0.997 124 E CA -0.596 55.758 56.400 -0.077 0.000 0.817 124 E CB 1.596 31.253 29.700 -0.070 0.000 1.096 124 E HN 0.503 nan 8.360 nan 0.000 0.393 125 T N 3.180 117.699 114.554 -0.059 0.000 3.066 125 T HA 0.209 4.558 4.350 -0.002 0.000 0.318 125 T C -0.711 173.966 174.700 -0.038 0.000 0.979 125 T CA -0.519 61.539 62.100 -0.069 0.000 1.025 125 T CB 0.505 69.384 68.868 0.018 0.000 1.002 125 T HN 0.361 nan 8.240 nan 0.000 0.453 126 M N 4.323 123.886 119.600 -0.063 0.000 2.080 126 M HA 0.483 4.962 4.480 -0.002 0.000 0.350 126 M C -0.605 175.675 176.300 -0.033 0.000 1.173 126 M CA -0.583 54.705 55.300 -0.019 0.000 1.052 126 M CB 0.420 33.033 32.600 0.022 0.000 1.577 126 M HN 0.366 nan 8.290 nan 0.000 0.455 127 N N 6.486 125.171 118.700 -0.024 0.000 2.527 127 N HA 0.305 5.044 4.740 -0.002 0.000 0.236 127 N C -1.549 173.959 175.510 -0.003 0.000 0.999 127 N CA -0.304 52.728 53.050 -0.030 0.000 0.935 127 N CB 0.497 38.944 38.487 -0.065 0.000 1.132 127 N HN 0.810 nan 8.380 nan 0.000 0.511 128 L N 2.733 123.989 121.223 0.055 0.000 2.385 128 L HA 0.241 4.580 4.340 -0.002 0.000 0.281 128 L C 0.395 177.299 176.870 0.057 0.000 1.106 128 L CA -0.334 54.560 54.840 0.091 0.000 0.856 128 L CB 0.058 42.234 42.059 0.196 0.000 1.186 128 L HN 0.517 nan 8.230 nan 0.000 0.453 129 N N 5.301 124.032 118.700 0.051 0.000 2.342 129 N HA 0.469 5.208 4.740 -0.002 0.000 0.293 129 N C -1.507 174.077 175.510 0.123 0.000 1.026 129 N CA -0.482 52.604 53.050 0.061 0.000 0.857 129 N CB 2.087 40.583 38.487 0.014 0.000 1.256 129 N HN 0.549 nan 8.380 nan 0.000 0.484 130 L N 2.279 123.614 121.223 0.187 0.000 2.406 130 L HA 0.566 4.905 4.340 -0.002 0.000 0.270 130 L C -1.124 175.890 176.870 0.241 0.000 0.982 130 L CA -0.232 54.749 54.840 0.236 0.000 0.843 130 L CB 1.012 43.232 42.059 0.270 0.000 1.225 130 L HN 0.478 nan 8.230 nan 0.000 0.412 131 S N 2.315 118.143 115.700 0.213 0.000 2.648 131 S HA 0.946 5.415 4.470 -0.002 0.000 0.305 131 S C -0.202 174.539 174.600 0.235 0.000 1.094 131 S CA -0.531 57.793 58.200 0.207 0.000 0.983 131 S CB 1.985 65.275 63.200 0.150 0.000 1.101 131 S HN 0.804 nan 8.310 nan 0.000 0.514 132 G N -0.334 108.610 108.800 0.240 0.000 2.659 132 G HA2 0.757 4.716 3.960 -0.002 0.000 0.296 132 G HA3 0.757 4.716 3.960 -0.002 0.000 0.296 132 G C -1.646 173.415 174.900 0.268 0.000 1.369 132 G CA -0.653 44.608 45.100 0.268 0.000 0.937 132 G HN 0.946 nan 8.290 nan 0.000 0.485 133 A N 0.465 123.453 122.820 0.280 0.000 2.549 133 A HA 0.759 5.078 4.320 -0.002 0.000 0.297 133 A C -1.727 175.997 177.584 0.234 0.000 1.061 133 A CA -0.654 51.548 52.037 0.275 0.000 0.690 133 A CB 1.237 20.377 19.000 0.232 0.000 1.287 133 A HN 1.047 nan 8.150 nan 0.000 0.402 134 Y N 0.959 121.260 120.300 0.001 0.000 2.453 134 Y HA 0.641 5.190 4.550 -0.002 0.000 0.326 134 Y C 0.936 176.687 175.900 -0.248 0.000 1.186 134 Y CA -0.937 56.929 58.100 -0.390 0.000 1.200 134 Y CB 1.408 39.663 38.460 -0.342 0.000 1.247 134 Y HN 0.740 nan 8.280 nan 0.000 0.482 135 R N 5.726 126.435 120.500 0.349 0.000 2.652 135 R HA 0.155 4.493 4.340 -0.002 0.000 0.372 135 R C 0.973 177.303 176.300 0.049 0.000 1.104 135 R CA -0.007 56.177 56.100 0.140 0.000 1.072 135 R CB -0.102 30.239 30.300 0.068 0.000 1.367 135 R HN 1.056 nan 8.270 nan 0.000 0.577 136 L N 0.629 121.627 121.223 -0.376 0.000 3.637 136 L HA -0.441 3.898 4.340 -0.002 0.000 0.119 136 L C 0.318 177.134 176.870 -0.090 0.000 3.802 136 L CA 2.556 57.060 54.840 -0.559 0.000 1.267 136 L CB -0.596 41.002 42.059 -0.768 0.000 3.122 136 L HN 0.624 nan 8.230 nan 0.000 0.622 137 N N -1.508 117.171 118.700 -0.035 0.000 2.491 137 N HA 0.019 4.758 4.740 -0.002 0.000 0.279 137 N C 0.850 176.407 175.510 0.080 0.000 1.236 137 N CA -0.075 53.004 53.050 0.047 0.000 0.982 137 N CB 0.281 38.810 38.487 0.071 0.000 1.194 137 N HN 0.527 nan 8.380 nan 0.000 0.582 138 N N -0.282 118.458 118.700 0.067 0.000 2.417 138 N HA -0.219 4.519 4.740 -0.002 0.000 0.187 138 N C 0.392 175.927 175.510 0.041 0.000 1.027 138 N CA 1.479 54.560 53.050 0.053 0.000 0.891 138 N CB -0.242 38.272 38.487 0.045 0.000 0.956 138 N HN 0.649 nan 8.380 nan 0.000 0.442 139 A N -1.496 121.346 122.820 0.036 0.000 2.628 139 A HA 0.312 4.631 4.320 -0.002 0.000 0.267 139 A C -0.877 176.533 177.584 -0.289 0.000 1.159 139 A CA -0.637 51.346 52.037 -0.090 0.000 0.972 139 A CB 0.019 18.938 19.000 -0.135 0.000 1.211 139 A HN 0.262 nan 8.150 nan 0.000 0.576 140 W N 0.237 121.541 121.300 0.008 0.000 2.839 140 W HA 0.606 5.265 4.660 -0.002 0.000 0.334 140 W C -0.459 176.150 176.519 0.150 0.000 1.064 140 W CA -0.171 57.236 57.345 0.103 0.000 1.236 140 W CB 2.098 31.622 29.460 0.108 0.000 1.405 140 W HN 0.106 nan 8.180 nan 0.000 0.478 141 S N 2.889 118.917 115.700 0.547 0.000 2.547 141 S HA 0.671 5.140 4.470 -0.002 0.000 0.281 141 S C -1.155 173.940 174.600 0.825 0.000 1.118 141 S CA -0.918 57.555 58.200 0.456 0.000 0.947 141 S CB 1.338 64.696 63.200 0.263 0.000 1.053 141 S HN 0.324 nan 8.310 nan 0.000 0.482 142 F N 0.704 120.734 119.950 0.134 0.000 2.508 142 F HA 0.754 5.279 4.527 -0.002 0.000 0.325 142 F C 0.855 176.760 175.800 0.176 0.000 1.090 142 F CA -1.059 57.032 58.000 0.152 0.000 0.945 142 F CB 2.413 41.476 39.000 0.104 0.000 1.156 142 F HN 0.801 nan 8.300 nan 0.000 0.463 143 G N 2.584 111.593 108.800 0.350 0.000 2.542 143 G HA2 0.725 4.684 3.960 -0.002 0.000 0.311 143 G HA3 0.725 4.684 3.960 -0.002 0.000 0.311 143 G C -2.008 173.059 174.900 0.279 0.000 1.298 143 G CA -0.608 44.661 45.100 0.282 0.000 0.973 143 G HN 0.546 nan 8.290 nan 0.000 0.487 144 L N 0.498 121.889 121.223 0.279 0.000 2.388 144 L HA 0.894 5.233 4.340 -0.002 0.000 0.264 144 L C 0.226 177.264 176.870 0.280 0.000 0.998 144 L CA -0.516 54.506 54.840 0.304 0.000 0.817 144 L CB 2.757 44.995 42.059 0.298 0.000 1.338 144 L HN 0.855 nan 8.230 nan 0.000 0.414 145 G N 1.238 110.228 108.800 0.317 0.000 2.742 145 G HA2 0.472 4.430 3.960 -0.002 0.000 0.296 145 G HA3 0.472 4.430 3.960 -0.002 0.000 0.296 145 G C -2.364 172.761 174.900 0.375 0.000 1.436 145 G CA -0.453 44.823 45.100 0.293 0.000 0.928 145 G HN 0.293 nan 8.290 nan 0.000 0.520 146 F N 1.656 121.722 119.950 0.192 0.000 2.443 146 F HA 0.723 5.249 4.527 -0.002 0.000 0.335 146 F C -0.777 175.128 175.800 0.174 0.000 1.104 146 F CA -1.175 56.949 58.000 0.207 0.000 1.013 146 F CB 1.939 41.041 39.000 0.170 0.000 1.136 146 F HN 0.285 nan 8.300 nan 0.000 0.470 147 N N 3.798 122.188 118.700 -0.516 0.000 2.284 147 N HA 0.604 5.343 4.740 -0.002 0.000 0.300 147 N C -1.470 173.710 175.510 -0.549 0.000 1.047 147 N CA -0.622 52.202 53.050 -0.378 0.000 0.821 147 N CB 2.055 40.416 38.487 -0.211 0.000 1.337 147 N HN 0.690 nan 8.380 nan 0.000 0.482 148 A N 1.931 124.596 122.820 -0.258 0.000 2.399 148 A HA 0.485 4.804 4.320 -0.002 0.000 0.327 148 A C -0.454 177.152 177.584 0.038 0.000 1.367 148 A CA -0.569 51.360 52.037 -0.179 0.000 0.842 148 A CB 0.093 19.128 19.000 0.059 0.000 1.142 148 A HN 0.392 nan 8.150 nan 0.000 0.495 149 V N 3.182 123.037 119.914 -0.099 0.000 2.465 149 V HA 0.298 4.417 4.120 -0.002 0.000 0.279 149 V C -0.374 175.635 176.094 -0.141 0.000 1.045 149 V CA -0.216 62.034 62.300 -0.083 0.000 0.938 149 V CB 0.852 32.604 31.823 -0.117 0.000 0.986 149 V HN 0.753 nan 8.190 nan 0.000 0.467 150 Y N 4.054 124.026 120.300 -0.547 0.000 2.468 150 Y HA 0.810 5.359 4.550 -0.002 0.000 0.342 150 Y C -0.179 175.413 175.900 -0.512 0.000 1.021 150 Y CA -0.995 56.532 58.100 -0.953 0.000 1.079 150 Y CB 1.884 39.278 38.460 -1.776 0.000 1.226 150 Y HN 0.735 nan 8.280 nan 0.000 0.460 151 A N 5.735 127.917 122.820 -1.064 0.000 2.513 151 A HA 0.723 5.041 4.320 -0.002 0.000 0.296 151 A C -1.494 175.720 177.584 -0.616 0.000 1.052 151 A CA -0.988 50.627 52.037 -0.704 0.000 0.714 151 A CB 1.231 20.062 19.000 -0.282 0.000 1.279 151 A HN 0.840 nan 8.150 nan 0.000 0.397 152 R N 0.557 120.772 120.500 -0.476 0.000 2.598 152 R HA 0.866 5.204 4.340 -0.002 0.000 0.279 152 R C -0.238 175.977 176.300 -0.141 0.000 0.984 152 R CA -0.181 55.768 56.100 -0.252 0.000 0.999 152 R CB 2.113 32.285 30.300 -0.213 0.000 1.114 152 R HN 1.210 nan 8.270 nan 0.000 0.493 153 A N 1.677 124.413 122.820 -0.139 0.000 2.589 153 A HA 0.548 4.867 4.320 -0.002 0.000 0.296 153 A C -1.572 175.885 177.584 -0.211 0.000 1.062 153 A CA -0.774 51.140 52.037 -0.206 0.000 0.686 153 A CB 1.810 20.608 19.000 -0.336 0.000 1.282 153 A HN 0.647 nan 8.150 nan 0.000 0.404 154 K N 1.497 121.794 120.400 -0.172 0.000 2.464 154 K HA 0.811 5.129 4.320 -0.002 0.000 0.253 154 K C -1.896 174.616 176.600 -0.147 0.000 0.933 154 K CA -0.589 55.614 56.287 -0.142 0.000 0.801 154 K CB 1.503 33.972 32.500 -0.052 0.000 1.271 154 K HN 0.635 nan 8.250 nan 0.000 0.430 155 I N 3.805 124.265 120.570 -0.183 0.000 2.529 155 I HA 0.249 4.418 4.170 -0.002 0.000 0.284 155 I C -0.831 175.164 176.117 -0.203 0.000 1.088 155 I CA -0.623 60.560 61.300 -0.196 0.000 1.062 155 I CB 1.859 39.684 38.000 -0.292 0.000 1.218 155 I HN 0.575 nan 8.210 nan 0.000 0.442 156 E N 6.167 126.285 120.200 -0.137 0.000 2.227 156 E HA 0.680 5.029 4.350 -0.002 0.000 0.268 156 E C -0.909 175.528 176.600 -0.271 0.000 0.907 156 E CA -1.046 55.208 56.400 -0.243 0.000 0.786 156 E CB 3.090 32.691 29.700 -0.165 0.000 1.191 156 E HN 0.327 nan 8.360 nan 0.000 0.411 157 R N 1.189 121.375 120.500 -0.523 0.000 2.680 157 R HA 0.555 4.894 4.340 -0.002 0.000 0.269 157 R C -1.226 174.771 176.300 -0.506 0.000 1.026 157 R CA -0.727 55.218 56.100 -0.259 0.000 0.889 157 R CB 0.959 31.210 30.300 -0.082 0.000 1.241 157 R HN 0.410 nan 8.270 nan 0.000 0.463 158 F N -0.439 119.502 119.950 -0.015 0.000 2.613 158 F HA 0.642 5.168 4.527 -0.002 0.000 0.314 158 F C 0.325 176.120 175.800 -0.008 0.000 1.075 158 F CA -1.349 56.641 58.000 -0.017 0.000 0.945 158 F CB 1.480 40.475 39.000 -0.008 0.000 1.310 158 F HN 0.562 nan 8.300 nan 0.000 0.467 159 A N 1.433 124.359 122.820 0.177 0.000 2.444 159 A HA 0.530 4.849 4.320 -0.002 0.000 0.287 159 A C 0.737 178.387 177.584 0.110 0.000 1.195 159 A CA 0.370 52.467 52.037 0.101 0.000 0.858 159 A CB -0.871 18.152 19.000 0.038 0.000 1.117 159 A HN 0.977 nan 8.150 nan 0.000 0.521 160 G N 1.885 110.746 108.800 0.101 0.000 2.522 160 G HA2 0.151 4.110 3.960 -0.002 0.000 0.223 160 G HA3 0.151 4.110 3.960 -0.002 0.000 0.223 160 G C 0.763 175.710 174.900 0.078 0.000 1.565 160 G CA 0.535 45.675 45.100 0.067 0.000 1.053 160 G HN 0.755 nan 8.290 nan 0.000 0.547 161 D N -0.080 120.370 120.400 0.083 0.000 2.311 161 D HA -0.134 4.505 4.640 -0.002 0.000 0.212 161 D C 2.377 178.729 176.300 0.086 0.000 0.972 161 D CA 0.389 54.435 54.000 0.076 0.000 0.887 161 D CB -0.436 40.412 40.800 0.079 0.000 0.915 161 D HN 0.328 nan 8.370 nan 0.000 0.497 162 L N 0.921 122.221 121.223 0.128 0.000 2.056 162 L HA -0.323 4.016 4.340 -0.002 0.000 0.237 162 L C 2.754 179.667 176.870 0.071 0.000 1.106 162 L CA 2.203 57.106 54.840 0.104 0.000 0.829 162 L CB -1.523 40.610 42.059 0.122 0.000 0.924 162 L HN 0.282 nan 8.230 nan 0.000 0.447 163 G N -1.463 107.380 108.800 0.072 0.000 2.656 163 G HA2 -0.397 3.561 3.960 -0.002 0.000 0.223 163 G HA3 -0.397 3.561 3.960 -0.002 0.000 0.223 163 G C 1.309 176.240 174.900 0.053 0.000 1.130 163 G CA 1.490 46.633 45.100 0.071 0.000 0.758 163 G HN 0.397 nan 8.290 nan 0.000 0.608 164 Q N -0.133 119.691 119.800 0.041 0.000 1.856 164 Q HA -0.047 4.292 4.340 -0.002 0.000 0.233 164 Q C 2.704 178.713 176.000 0.016 0.000 0.995 164 Q CA 1.709 57.527 55.803 0.025 0.000 0.877 164 Q CB -0.644 28.105 28.738 0.019 0.000 0.937 164 Q HN 0.434 nan 8.270 nan 0.000 0.423 165 L N -0.504 120.722 121.223 0.004 0.000 2.040 165 L HA -0.353 3.986 4.340 -0.002 0.000 0.228 165 L C 2.265 179.134 176.870 -0.003 0.000 1.092 165 L CA 1.851 56.683 54.840 -0.013 0.000 0.805 165 L CB -1.720 40.316 42.059 -0.039 0.000 0.905 165 L HN 0.144 nan 8.230 nan 0.000 0.443 166 V N -0.032 119.891 119.914 0.014 0.000 2.218 166 V HA -0.413 3.706 4.120 -0.002 0.000 0.251 166 V C 2.787 178.889 176.094 0.014 0.000 1.057 166 V CA 2.413 64.727 62.300 0.022 0.000 1.022 166 V CB -1.470 30.386 31.823 0.055 0.000 0.645 166 V HN 0.597 nan 8.190 nan 0.000 0.451 167 A N 0.435 123.267 122.820 0.021 0.000 1.859 167 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 167 A C 2.433 180.020 177.584 0.004 0.000 1.198 167 A CA 2.662 54.707 52.037 0.013 0.000 0.629 167 A CB -1.624 17.388 19.000 0.020 0.000 0.830 167 A HN 0.641 nan 8.150 nan 0.000 0.446 168 G N -1.173 107.629 108.800 0.003 0.000 2.672 168 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.218 168 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.218 168 G C 1.548 176.444 174.900 -0.007 0.000 1.238 168 G CA 1.672 46.770 45.100 -0.003 0.000 0.791 168 G HN 0.549 nan 8.290 nan 0.000 0.606 169 Q N 0.395 120.189 119.800 -0.010 0.000 2.047 169 Q HA -0.174 4.165 4.340 -0.002 0.000 0.211 169 Q C 2.604 178.598 176.000 -0.010 0.000 1.005 169 Q CA 1.978 57.773 55.803 -0.012 0.000 0.866 169 Q CB -0.512 28.218 28.738 -0.014 0.000 0.938 169 Q HN 0.654 nan 8.270 nan 0.000 0.414 170 I N -0.685 119.880 120.570 -0.008 0.000 2.145 170 I HA -0.320 3.848 4.170 -0.002 0.000 0.244 170 I C 1.966 178.078 176.117 -0.008 0.000 1.075 170 I CA 1.316 62.610 61.300 -0.010 0.000 1.332 170 I CB -0.343 37.650 38.000 -0.012 0.000 1.033 170 I HN 0.325 nan 8.210 nan 0.000 0.410 171 M N 0.221 119.817 119.600 -0.007 0.000 2.722 171 M HA -0.103 4.375 4.480 -0.002 0.000 0.238 171 M C 1.200 177.496 176.300 -0.006 0.000 1.098 171 M CA 1.430 56.727 55.300 -0.005 0.000 1.062 171 M CB -0.494 32.104 32.600 -0.004 0.000 1.573 171 M HN 0.233 nan 8.290 nan 0.000 0.531 172 Q N -1.926 117.869 119.800 -0.007 0.000 2.127 172 Q HA 0.262 4.601 4.340 -0.002 0.000 0.222 172 Q C -0.351 175.645 176.000 -0.007 0.000 0.794 172 Q CA -0.161 55.638 55.803 -0.007 0.000 1.010 172 Q CB 0.722 29.454 28.738 -0.009 0.000 1.170 172 Q HN 0.364 nan 8.270 nan 0.000 0.479 173 S N 0.491 116.187 115.700 -0.007 0.000 2.503 173 S HA 0.482 4.951 4.470 -0.002 0.000 0.301 173 S C -2.785 171.812 174.600 -0.005 0.000 1.087 173 S CA -1.847 56.349 58.200 -0.006 0.000 1.042 173 S CB 1.462 64.658 63.200 -0.007 0.000 1.043 173 S HN -0.183 nan 8.310 nan 0.000 0.489 174 P HA 0.147 nan 4.420 nan 0.000 0.197 174 P C 0.242 177.539 177.300 -0.004 0.000 1.121 174 P CA 0.613 63.710 63.100 -0.004 0.000 1.318 174 P CB -0.468 31.230 31.700 -0.003 0.000 1.634 175 A N 1.657 124.475 122.820 -0.005 0.000 2.584 175 A HA 0.247 4.566 4.320 -0.002 0.000 0.164 175 A C 1.794 179.374 177.584 -0.007 0.000 1.688 175 A CA 0.483 52.516 52.037 -0.006 0.000 1.136 175 A CB -0.654 18.342 19.000 -0.007 0.000 1.290 175 A HN 0.383 nan 8.150 nan 0.000 0.420 176 G N -0.428 108.369 108.800 -0.006 0.000 2.623 176 G HA2 0.147 4.105 3.960 -0.002 0.000 0.214 176 G HA3 0.147 4.105 3.960 -0.002 0.000 0.214 176 G C 1.073 175.970 174.900 -0.004 0.000 1.138 176 G CA 1.128 46.225 45.100 -0.005 0.000 0.794 176 G HN 0.333 nan 8.290 nan 0.000 0.535 177 Q N 0.600 120.398 119.800 -0.004 0.000 2.280 177 Q HA 0.153 4.492 4.340 -0.002 0.000 0.201 177 Q C 0.752 176.751 176.000 -0.003 0.000 0.890 177 Q CA 0.071 55.873 55.803 -0.003 0.000 0.947 177 Q CB 0.358 29.094 28.738 -0.003 0.000 1.081 177 Q HN 0.438 nan 8.270 nan 0.000 0.502 178 T N -2.318 112.233 114.554 -0.004 0.000 2.767 178 T HA 0.216 4.565 4.350 -0.002 0.000 0.284 178 T C 0.879 175.576 174.700 -0.005 0.000 0.973 178 T CA -0.761 61.337 62.100 -0.004 0.000 0.996 178 T CB 1.376 70.241 68.868 -0.005 0.000 0.927 178 T HN -0.071 nan 8.240 nan 0.000 0.456 179 Q N 1.567 121.364 119.800 -0.004 0.000 2.308 179 Q HA -0.200 4.139 4.340 -0.002 0.000 0.209 179 Q C 1.824 177.821 176.000 -0.006 0.000 0.985 179 Q CA 1.430 57.231 55.803 -0.004 0.000 0.881 179 Q CB -0.230 28.506 28.738 -0.003 0.000 0.917 179 Q HN 0.951 nan 8.270 nan 0.000 0.443 180 Q N -0.193 119.602 119.800 -0.008 0.000 1.879 180 Q HA -0.072 4.267 4.340 -0.002 0.000 0.214 180 Q C 2.036 178.025 176.000 -0.017 0.000 0.973 180 Q CA 1.220 57.017 55.803 -0.011 0.000 0.856 180 Q CB -0.490 28.242 28.738 -0.009 0.000 0.907 180 Q HN 0.320 nan 8.270 nan 0.000 0.436 181 G N 0.683 109.473 108.800 -0.017 0.000 2.597 181 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.222 181 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.222 181 G C 1.324 176.214 174.900 -0.018 0.000 1.135 181 G CA 1.332 46.420 45.100 -0.021 0.000 0.759 181 G HN 0.537 nan 8.290 nan 0.000 0.595 182 Q N -0.059 119.734 119.800 -0.012 0.000 2.029 182 Q HA -0.181 4.158 4.340 -0.002 0.000 0.209 182 Q C 3.068 179.063 176.000 -0.009 0.000 0.999 182 Q CA 1.966 57.764 55.803 -0.008 0.000 0.857 182 Q CB -0.368 28.366 28.738 -0.006 0.000 0.926 182 Q HN 0.510 nan 8.270 nan 0.000 0.415 183 A N 0.340 123.154 122.820 -0.011 0.000 1.902 183 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 183 A C 1.983 179.556 177.584 -0.018 0.000 1.181 183 A CA 1.372 53.403 52.037 -0.011 0.000 0.623 183 A CB -0.789 18.204 19.000 -0.011 0.000 0.818 183 A HN 0.428 nan 8.150 nan 0.000 0.443 184 L N 0.050 121.255 121.223 -0.031 0.000 2.013 184 L HA -0.169 4.170 4.340 -0.002 0.000 0.212 184 L C 2.647 179.496 176.870 -0.034 0.000 1.073 184 L CA 2.369 57.179 54.840 -0.051 0.000 0.753 184 L CB -1.148 40.872 42.059 -0.066 0.000 0.890 184 L HN 0.383 nan 8.230 nan 0.000 0.432 185 A N -0.291 122.517 122.820 -0.020 0.000 1.859 185 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 185 A C 2.490 180.077 177.584 0.005 0.000 1.198 185 A CA 2.794 54.828 52.037 -0.006 0.000 0.629 185 A CB -1.504 17.494 19.000 -0.004 0.000 0.830 185 A HN 0.678 nan 8.150 nan 0.000 0.446 186 A N -1.075 121.747 122.820 0.003 0.000 1.873 186 A HA -0.278 4.041 4.320 -0.002 0.000 0.219 186 A C 2.316 179.914 177.584 0.022 0.000 1.269 186 A CA 3.179 55.223 52.037 0.011 0.000 0.671 186 A CB -1.808 17.196 19.000 0.007 0.000 0.842 186 A HN 0.517 nan 8.150 nan 0.000 0.460 187 T N 0.269 114.834 114.554 0.017 0.000 2.620 187 T HA -0.230 4.119 4.350 -0.002 0.000 0.267 187 T C 2.142 176.887 174.700 0.075 0.000 1.044 187 T CA 2.656 64.779 62.100 0.038 0.000 1.161 187 T CB -0.810 68.063 68.868 0.008 0.000 0.862 187 T HN 0.810 nan 8.240 nan 0.000 0.438 188 A N 1.531 124.388 122.820 0.062 0.000 1.917 188 A HA -0.242 4.077 4.320 -0.002 0.000 0.219 188 A C 2.155 179.791 177.584 0.086 0.000 1.182 188 A CA 2.318 54.415 52.037 0.100 0.000 0.633 188 A CB -1.031 18.004 19.000 0.058 0.000 0.819 188 A HN 0.660 nan 8.150 nan 0.000 0.448 189 N N -0.751 117.982 118.700 0.055 0.000 2.244 189 N HA -0.044 4.695 4.740 -0.002 0.000 0.183 189 N C 1.716 177.255 175.510 0.048 0.000 1.016 189 N CA 0.751 53.827 53.050 0.045 0.000 0.866 189 N CB -0.256 38.249 38.487 0.030 0.000 0.980 189 N HN 0.505 nan 8.380 nan 0.000 0.430 190 G N 0.440 109.273 108.800 0.055 0.000 2.470 190 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.220 190 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.220 190 G C 0.446 175.379 174.900 0.054 0.000 1.121 190 G CA 0.258 45.390 45.100 0.052 0.000 0.766 190 G HN 0.133 nan 8.290 nan 0.000 0.553 191 I N 2.511 123.120 120.570 0.065 0.000 2.455 191 I HA 0.094 4.262 4.170 -0.002 0.000 0.303 191 I C -0.265 175.876 176.117 0.040 0.000 1.180 191 I CA -1.172 60.155 61.300 0.045 0.000 1.469 191 I CB -0.157 37.864 38.000 0.035 0.000 1.480 191 I HN -0.097 nan 8.210 nan 0.000 0.669 192 D N 3.584 124.005 120.400 0.036 0.000 2.571 192 D HA -0.071 4.568 4.640 -0.002 0.000 0.231 192 D C 1.558 177.882 176.300 0.041 0.000 1.133 192 D CA 0.376 54.396 54.000 0.034 0.000 0.862 192 D CB 0.790 41.607 40.800 0.028 0.000 1.179 192 D HN 0.597 nan 8.370 nan 0.000 0.474 193 S N 2.374 118.094 115.700 0.033 0.000 2.413 193 S HA -0.319 4.150 4.470 -0.002 0.000 0.237 193 S C 0.904 175.525 174.600 0.035 0.000 1.044 193 S CA 1.501 59.722 58.200 0.034 0.000 1.024 193 S CB -0.506 62.705 63.200 0.019 0.000 0.829 193 S HN 0.651 nan 8.310 nan 0.000 0.475 194 N N 1.016 119.726 118.700 0.017 0.000 2.558 194 N HA 0.209 4.948 4.740 -0.002 0.000 0.281 194 N C -1.028 174.565 175.510 0.139 0.000 1.219 194 N CA -0.274 52.771 53.050 -0.007 0.000 0.942 194 N CB 0.079 38.519 38.487 -0.077 0.000 1.241 194 N HN 0.134 nan 8.380 nan 0.000 0.511 195 T N -0.154 114.510 114.554 0.184 0.000 2.733 195 T HA 0.143 4.492 4.350 -0.002 0.000 0.294 195 T C -0.006 174.817 174.700 0.206 0.000 0.956 195 T CA -0.744 61.449 62.100 0.155 0.000 0.987 195 T CB 1.195 70.093 68.868 0.050 0.000 0.920 195 T HN 0.213 nan 8.240 nan 0.000 0.470 196 K N 2.417 122.902 120.400 0.140 0.000 2.402 196 K HA -0.014 4.304 4.320 -0.002 0.000 0.279 196 K C 1.223 177.667 176.600 -0.261 0.000 1.082 196 K CA 0.234 56.362 56.287 -0.265 0.000 1.080 196 K CB 0.223 32.529 32.500 -0.323 0.000 0.899 196 K HN 0.638 nan 8.250 nan 0.000 0.469 197 T N 1.928 116.308 114.554 -0.290 0.000 3.054 197 T HA 0.181 4.530 4.350 -0.002 0.000 0.259 197 T C -0.264 174.320 174.700 -0.193 0.000 1.092 197 T CA 0.714 62.704 62.100 -0.184 0.000 1.121 197 T CB 0.151 68.965 68.868 -0.090 0.000 0.912 197 T HN 0.647 nan 8.240 nan 0.000 0.489 198 A N 0.415 123.052 122.820 -0.305 0.000 2.540 198 A HA 0.601 4.920 4.320 -0.002 0.000 0.297 198 A C -1.654 175.712 177.584 -0.363 0.000 1.056 198 A CA -0.685 51.175 52.037 -0.294 0.000 0.700 198 A CB 1.011 19.888 19.000 -0.204 0.000 1.280 198 A HN 0.494 nan 8.150 nan 0.000 0.398 199 H N 1.576 120.338 119.070 -0.513 0.000 3.018 199 H HA 0.721 5.276 4.556 -0.002 0.000 0.334 199 H C -2.072 173.069 175.328 -0.311 0.000 0.983 199 H CA -0.630 55.167 56.048 -0.420 0.000 1.363 199 H CB 0.920 30.453 29.762 -0.381 0.000 1.668 199 H HN 0.529 nan 8.280 nan 0.000 0.513 200 L N 5.488 126.297 121.223 -0.689 0.000 2.436 200 L HA 0.508 4.847 4.340 -0.002 0.000 0.268 200 L C -0.885 175.638 176.870 -0.578 0.000 0.974 200 L CA -0.753 53.756 54.840 -0.553 0.000 0.826 200 L CB 1.893 43.736 42.059 -0.360 0.000 1.291 200 L HN 0.866 nan 8.230 nan 0.000 0.406 201 N N 1.128 119.532 118.700 -0.492 0.000 2.504 201 N HA 0.844 5.583 4.740 -0.002 0.000 0.268 201 N C -0.971 174.408 175.510 -0.218 0.000 1.184 201 N CA -0.442 52.416 53.050 -0.321 0.000 0.875 201 N CB 2.768 41.133 38.487 -0.203 0.000 1.630 201 N HN 0.758 nan 8.380 nan 0.000 0.486 202 G N 0.595 109.297 108.800 -0.164 0.000 2.519 202 G HA2 0.385 4.344 3.960 -0.002 0.000 0.292 202 G HA3 0.385 4.344 3.960 -0.002 0.000 0.292 202 G C -2.079 172.906 174.900 0.143 0.000 1.507 202 G CA -0.722 44.378 45.100 -0.000 0.000 0.806 202 G HN 0.584 nan 8.290 nan 0.000 0.523 203 N N 0.042 118.842 118.700 0.167 0.000 2.319 203 N HA 0.809 5.548 4.740 -0.002 0.000 0.305 203 N C -0.554 175.007 175.510 0.084 0.000 1.103 203 N CA -0.460 52.642 53.050 0.087 0.000 0.815 203 N CB 2.140 40.693 38.487 0.109 0.000 1.288 203 N HN 0.692 nan 8.380 nan 0.000 0.493 204 Q N 0.197 119.925 119.800 -0.121 0.000 2.686 204 Q HA 0.343 4.681 4.340 -0.002 0.000 0.266 204 Q C -2.120 173.782 176.000 -0.164 0.000 0.965 204 Q CA -0.506 55.211 55.803 -0.144 0.000 0.894 204 Q CB 0.446 28.898 28.738 -0.477 0.000 1.583 204 Q HN 0.582 nan 8.270 nan 0.000 0.405 205 W N 1.199 122.461 121.300 -0.063 0.000 2.367 205 W HA 0.885 5.544 4.660 -0.001 0.000 0.369 205 W C 0.550 176.902 176.519 -0.278 0.000 1.276 205 W CA 0.173 57.436 57.345 -0.137 0.000 1.415 205 W CB 1.998 31.365 29.460 -0.155 0.000 1.306 205 W HN 0.771 nan 8.180 nan 0.000 0.669 206 G N 0.417 109.122 108.800 -0.159 0.000 2.733 206 G HA2 0.600 4.559 3.960 -0.002 0.000 0.297 206 G HA3 0.600 4.559 3.960 -0.002 0.000 0.297 206 G C -2.069 172.573 174.900 -0.430 0.000 1.452 206 G CA -0.866 44.129 45.100 -0.176 0.000 0.940 206 G HN 0.253 nan 8.290 nan 0.000 0.547 207 F N 0.151 120.125 119.950 0.041 0.000 2.572 207 F HA 0.925 5.451 4.527 -0.002 0.000 0.342 207 F C 0.837 176.596 175.800 -0.067 0.000 1.064 207 F CA -0.196 57.766 58.000 -0.063 0.000 1.008 207 F CB 2.753 41.766 39.000 0.021 0.000 1.303 207 F HN 0.884 nan 8.300 nan 0.000 0.492 208 G N -0.032 108.788 108.800 0.034 0.000 2.378 208 G HA2 0.256 4.215 3.960 -0.002 0.000 0.302 208 G HA3 0.256 4.215 3.960 -0.002 0.000 0.302 208 G C -1.631 173.309 174.900 0.066 0.000 1.669 208 G CA -1.231 43.932 45.100 0.105 0.000 0.920 208 G HN 0.766 nan 8.290 nan 0.000 0.697 209 W N 1.597 122.904 121.300 0.012 0.000 1.807 209 W HA 0.804 5.463 4.660 -0.002 0.000 0.493 209 W C -0.028 176.482 176.519 -0.014 0.000 2.080 209 W CA 0.185 57.567 57.345 0.062 0.000 2.345 209 W CB -0.132 29.422 29.460 0.155 0.000 1.717 209 W HN 1.109 nan 8.180 nan 0.000 0.777 210 N N -0.001 118.744 118.700 0.075 0.000 4.107 210 N HA 0.445 5.184 4.740 -0.002 0.000 0.213 210 N C -2.015 173.560 175.510 0.107 0.000 1.216 210 N CA -0.300 52.588 53.050 -0.271 0.000 0.925 210 N CB 1.072 39.402 38.487 -0.261 0.000 1.541 210 N HN 0.832 nan 8.380 nan 0.000 0.524 211 A N -0.106 122.744 122.820 0.050 0.000 2.552 211 A HA 1.036 5.355 4.320 -0.002 0.000 0.288 211 A C -0.399 177.267 177.584 0.138 0.000 1.193 211 A CA -0.231 51.935 52.037 0.216 0.000 0.713 211 A CB 1.575 20.805 19.000 0.382 0.000 1.305 211 A HN 1.430 nan 8.150 nan 0.000 0.424 212 G N -0.975 107.921 108.800 0.160 0.000 2.616 212 G HA2 0.562 4.521 3.960 -0.002 0.000 0.294 212 G HA3 0.562 4.521 3.960 -0.002 0.000 0.294 212 G C -1.744 173.221 174.900 0.109 0.000 1.489 212 G CA -0.460 44.717 45.100 0.129 0.000 0.836 212 G HN 0.759 nan 8.290 nan 0.000 0.527 213 I N 0.498 121.122 120.570 0.090 0.000 2.608 213 I HA 0.589 4.758 4.170 -0.002 0.000 0.295 213 I C -1.094 175.109 176.117 0.143 0.000 1.049 213 I CA -1.062 60.266 61.300 0.047 0.000 1.063 213 I CB 2.290 40.265 38.000 -0.041 0.000 1.248 213 I HN 0.439 nan 8.210 nan 0.000 0.424 214 L N 7.160 128.498 121.223 0.192 0.000 2.385 214 L HA 0.525 4.864 4.340 -0.002 0.000 0.273 214 L C -1.923 175.011 176.870 0.107 0.000 0.990 214 L CA -0.331 54.609 54.840 0.166 0.000 0.821 214 L CB 1.565 43.716 42.059 0.155 0.000 1.279 214 L HN 0.575 nan 8.230 nan 0.000 0.412 215 Y N 4.339 124.535 120.300 -0.173 0.000 2.373 215 Y HA 0.557 5.106 4.550 -0.002 0.000 0.336 215 Y C -1.119 174.665 175.900 -0.195 0.000 0.979 215 Y CA -0.760 57.038 58.100 -0.505 0.000 1.080 215 Y CB 1.747 39.687 38.460 -0.868 0.000 1.190 215 Y HN 0.747 nan 8.280 nan 0.000 0.446 216 E N 7.317 127.703 120.200 0.309 0.000 2.155 216 E HA 0.163 4.512 4.350 -0.002 0.000 0.264 216 E C 0.166 176.890 176.600 0.207 0.000 0.886 216 E CA -0.543 55.965 56.400 0.179 0.000 0.752 216 E CB 2.948 32.702 29.700 0.091 0.000 1.133 216 E HN 0.791 nan 8.360 nan 0.000 0.414 217 L N 2.260 123.531 121.223 0.079 0.000 1.990 217 L HA -0.235 4.103 4.340 -0.002 0.000 0.213 217 L C 0.297 177.232 176.870 0.109 0.000 1.072 217 L CA 2.331 57.215 54.840 0.074 0.000 0.755 217 L CB 0.041 42.129 42.059 0.048 0.000 0.889 217 L HN 0.811 nan 8.230 nan 0.000 0.432 218 D N -5.064 115.389 120.400 0.088 0.000 2.677 218 D HA 0.137 4.775 4.640 -0.002 0.000 0.298 218 D C 0.363 176.696 176.300 0.056 0.000 1.250 218 D CA -0.716 53.323 54.000 0.065 0.000 0.888 218 D CB 0.975 41.806 40.800 0.052 0.000 1.397 218 D HN -0.382 nan 8.370 nan 0.000 0.461 219 K N -0.457 119.964 120.400 0.036 0.000 2.074 219 K HA -0.029 4.290 4.320 -0.002 0.000 0.209 219 K C 1.113 177.737 176.600 0.040 0.000 1.048 219 K CA 1.691 57.991 56.287 0.021 0.000 0.926 219 K CB -0.385 32.116 32.500 0.001 0.000 0.713 219 K HN 0.449 nan 8.250 nan 0.000 0.444 220 N N 0.332 119.063 118.700 0.051 0.000 2.398 220 N HA -0.023 4.716 4.740 -0.002 0.000 0.188 220 N C -0.584 174.991 175.510 0.109 0.000 1.122 220 N CA 0.273 53.375 53.050 0.087 0.000 0.866 220 N CB 0.138 38.641 38.487 0.028 0.000 0.970 220 N HN 0.130 nan 8.380 nan 0.000 0.462 221 N N 0.672 119.427 118.700 0.093 0.000 2.296 221 N HA 0.421 5.160 4.740 -0.002 0.000 0.294 221 N C -0.756 174.804 175.510 0.083 0.000 1.033 221 N CA -0.389 52.704 53.050 0.071 0.000 0.839 221 N CB 1.897 40.441 38.487 0.094 0.000 1.395 221 N HN -0.027 nan 8.380 nan 0.000 0.479 222 R N 0.923 121.386 120.500 -0.061 0.000 2.764 222 R HA 0.587 4.926 4.340 -0.002 0.000 0.270 222 R C -1.474 174.563 176.300 -0.438 0.000 1.014 222 R CA -0.827 55.244 56.100 -0.049 0.000 0.904 222 R CB 1.672 31.976 30.300 0.007 0.000 1.236 222 R HN 0.469 nan 8.270 nan 0.000 0.466 223 Y N -0.776 119.521 120.300 -0.005 0.000 2.552 223 Y HA 0.715 5.264 4.550 -0.002 0.000 0.337 223 Y C -0.697 175.233 175.900 0.049 0.000 1.094 223 Y CA -0.874 57.242 58.100 0.027 0.000 1.028 223 Y CB 2.601 41.029 38.460 -0.053 0.000 1.321 223 Y HN 0.802 nan 8.280 nan 0.000 0.456 224 A N 1.774 124.720 122.820 0.210 0.000 2.572 224 A HA 0.823 5.142 4.320 -0.002 0.000 0.295 224 A C -2.481 175.204 177.584 0.169 0.000 1.072 224 A CA -0.658 51.482 52.037 0.171 0.000 0.691 224 A CB 1.863 20.939 19.000 0.127 0.000 1.291 224 A HN 0.663 nan 8.150 nan 0.000 0.404 225 L N 1.753 123.074 121.223 0.165 0.000 2.343 225 L HA 0.752 5.091 4.340 -0.002 0.000 0.278 225 L C 0.168 177.155 176.870 0.195 0.000 0.996 225 L CA 0.369 55.319 54.840 0.183 0.000 0.831 225 L CB 1.690 43.850 42.059 0.169 0.000 1.232 225 L HN 1.012 nan 8.230 nan 0.000 0.413 226 T N 1.696 116.380 114.554 0.217 0.000 2.924 226 T HA 0.680 5.028 4.350 -0.002 0.000 0.291 226 T C -1.251 173.557 174.700 0.181 0.000 1.045 226 T CA -0.598 61.595 62.100 0.154 0.000 1.015 226 T CB 1.667 70.564 68.868 0.048 0.000 1.103 226 T HN 0.497 nan 8.240 nan 0.000 0.496 227 Y N 0.751 120.952 120.300 -0.164 0.000 2.399 227 Y HA 0.603 5.152 4.550 -0.002 0.000 0.327 227 Y C -0.893 174.693 175.900 -0.523 0.000 1.111 227 Y CA -1.036 56.780 58.100 -0.473 0.000 1.047 227 Y CB 1.717 39.794 38.460 -0.639 0.000 1.259 227 Y HN 1.007 nan 8.280 nan 0.000 0.434 228 R N 4.438 124.101 120.500 -1.396 0.000 2.393 228 R HA 0.580 4.919 4.340 -0.002 0.000 0.315 228 R C -0.494 174.869 176.300 -1.562 0.000 0.952 228 R CA -0.448 54.956 56.100 -1.159 0.000 0.842 228 R CB 1.043 30.943 30.300 -0.666 0.000 1.163 228 R HN 0.833 nan 8.270 nan 0.000 0.450 229 S N 2.257 117.151 115.700 -1.344 0.000 2.589 229 S HA 0.035 4.504 4.470 -0.002 0.000 0.265 229 S C 0.345 174.670 174.600 -0.458 0.000 1.342 229 S CA -0.683 56.996 58.200 -0.867 0.000 1.005 229 S CB 1.079 63.901 63.200 -0.629 0.000 0.909 229 S HN 0.767 nan 8.310 nan 0.000 0.555 230 E N -0.534 119.525 120.200 -0.235 0.000 2.435 230 E HA 0.309 4.658 4.350 -0.002 0.000 0.256 230 E C -1.131 175.405 176.600 -0.107 0.000 1.245 230 E CA -0.468 55.840 56.400 -0.153 0.000 0.989 230 E CB 0.429 30.092 29.700 -0.061 0.000 0.983 230 E HN 0.506 nan 8.360 nan 0.000 0.480 231 V N 2.875 122.733 119.914 -0.094 0.000 2.791 231 V HA 0.133 4.252 4.120 -0.002 0.000 0.258 231 V C -0.931 175.134 176.094 -0.049 0.000 0.875 231 V CA -0.716 61.546 62.300 -0.063 0.000 0.922 231 V CB 0.823 32.589 31.823 -0.096 0.000 1.034 231 V HN 0.601 nan 8.190 nan 0.000 0.492 232 K N 3.504 123.904 120.400 0.001 0.000 2.419 232 K HA 0.351 4.670 4.320 -0.002 0.000 0.282 232 K C -0.334 176.264 176.600 -0.004 0.000 1.056 232 K CA 0.346 56.644 56.287 0.017 0.000 1.035 232 K CB 0.866 33.397 32.500 0.051 0.000 0.921 232 K HN 0.521 nan 8.250 nan 0.000 0.472 233 I N 4.027 124.570 120.570 -0.046 0.000 2.347 233 I HA 0.026 4.195 4.170 -0.002 0.000 0.283 233 I C -0.135 175.891 176.117 -0.152 0.000 1.058 233 I CA -0.472 60.714 61.300 -0.191 0.000 1.202 233 I CB 0.805 38.561 38.000 -0.407 0.000 1.386 233 I HN 0.440 nan 8.210 nan 0.000 0.475 234 D N 7.431 127.797 120.400 -0.057 0.000 2.600 234 D HA 0.104 4.743 4.640 -0.002 0.000 0.226 234 D C 0.176 176.519 176.300 0.072 0.000 1.119 234 D CA 0.151 54.191 54.000 0.066 0.000 1.051 234 D CB -0.011 40.856 40.800 0.112 0.000 1.106 234 D HN 0.189 nan 8.370 nan 0.000 0.491 235 F N 1.374 121.353 119.950 0.049 0.000 2.628 235 F HA -0.093 4.433 4.527 -0.002 0.000 0.362 235 F C 1.425 177.189 175.800 -0.059 0.000 1.148 235 F CA 0.331 58.328 58.000 -0.005 0.000 1.352 235 F CB 0.469 39.445 39.000 -0.040 0.000 1.081 235 F HN -0.041 nan 8.300 nan 0.000 0.605 236 K N 2.175 122.609 120.400 0.056 0.000 2.675 236 K HA 0.553 4.872 4.320 -0.002 0.000 0.224 236 K C -0.534 175.972 176.600 -0.157 0.000 1.003 236 K CA -0.200 55.913 56.287 -0.290 0.000 1.034 236 K CB 0.872 33.239 32.500 -0.222 0.000 1.218 236 K HN 0.660 nan 8.250 nan 0.000 0.507 237 G N 1.439 110.140 108.800 -0.165 0.000 3.257 237 G HA2 0.428 4.387 3.960 -0.002 0.000 0.205 237 G HA3 0.428 4.387 3.960 -0.002 0.000 0.205 237 G C -1.063 173.772 174.900 -0.108 0.000 1.234 237 G CA -0.764 44.277 45.100 -0.100 0.000 0.918 237 G HN 0.479 nan 8.290 nan 0.000 0.602 238 N N -0.964 117.674 118.700 -0.105 0.000 2.404 238 N HA 0.599 5.338 4.740 -0.002 0.000 0.297 238 N C -1.714 173.738 175.510 -0.095 0.000 1.163 238 N CA -0.296 52.711 53.050 -0.072 0.000 0.864 238 N CB 2.379 40.839 38.487 -0.044 0.000 1.247 238 N HN 0.565 nan 8.380 nan 0.000 0.510 239 Y N -0.354 119.855 120.300 -0.152 0.000 2.625 239 Y HA 0.620 5.169 4.550 -0.002 0.000 0.338 239 Y C -1.463 174.409 175.900 -0.047 0.000 1.123 239 Y CA -0.554 57.448 58.100 -0.163 0.000 1.046 239 Y CB 1.468 39.862 38.460 -0.109 0.000 1.299 239 Y HN 0.726 nan 8.280 nan 0.000 0.464 240 S N 1.667 116.574 115.700 -1.322 0.000 2.754 240 S HA 0.397 4.866 4.470 -0.002 0.000 0.302 240 S C -1.617 172.529 174.600 -0.755 0.000 0.922 240 S CA -0.748 56.974 58.200 -0.796 0.000 0.822 240 S CB 0.421 63.470 63.200 -0.252 0.000 1.020 240 S HN 0.973 nan 8.310 nan 0.000 0.475 241 S N 0.167 115.583 115.700 -0.473 0.000 2.482 241 S HA 0.576 5.045 4.470 -0.002 0.000 0.303 241 S C -0.255 174.245 174.600 -0.167 0.000 1.091 241 S CA -0.556 57.476 58.200 -0.280 0.000 1.057 241 S CB 1.230 64.348 63.200 -0.137 0.000 1.031 241 S HN 0.647 nan 8.310 nan 0.000 0.485 242 D N 2.630 122.937 120.400 -0.154 0.000 2.349 242 D HA 0.221 4.860 4.640 -0.002 0.000 0.224 242 D C 0.144 176.395 176.300 -0.081 0.000 1.029 242 D CA 0.320 54.259 54.000 -0.101 0.000 0.879 242 D CB 0.031 40.778 40.800 -0.088 0.000 0.906 242 D HN 0.415 nan 8.370 nan 0.000 0.528 243 L N 1.012 122.167 121.223 -0.114 0.000 2.417 243 L HA 0.106 4.445 4.340 -0.002 0.000 0.268 243 L C 0.856 177.720 176.870 -0.010 0.000 1.158 243 L CA -0.599 54.155 54.840 -0.142 0.000 0.819 243 L CB 0.466 42.316 42.059 -0.349 0.000 1.112 243 L HN 0.081 nan 8.230 nan 0.000 0.458 244 N N 2.643 121.400 118.700 0.094 0.000 2.454 244 N HA -0.047 4.692 4.740 -0.002 0.000 0.260 244 N C 1.113 176.747 175.510 0.207 0.000 1.218 244 N CA -0.049 53.096 53.050 0.159 0.000 0.904 244 N CB 0.838 39.441 38.487 0.193 0.000 1.065 244 N HN 0.539 nan 8.380 nan 0.000 0.462 245 R N 2.810 123.395 120.500 0.142 0.000 2.388 245 R HA -0.185 4.154 4.340 -0.002 0.000 0.233 245 R C 1.460 177.865 176.300 0.176 0.000 1.156 245 R CA 1.320 57.508 56.100 0.147 0.000 1.036 245 R CB -0.665 29.701 30.300 0.109 0.000 0.847 245 R HN 0.527 nan 8.270 nan 0.000 0.483 246 A N 1.942 124.869 122.820 0.179 0.000 1.845 246 A HA -0.127 4.192 4.320 -0.002 0.000 0.215 246 A C 1.831 179.486 177.584 0.119 0.000 1.195 246 A CA 1.198 53.306 52.037 0.118 0.000 0.616 246 A CB -0.759 18.246 19.000 0.007 0.000 0.832 246 A HN 0.304 nan 8.150 nan 0.000 0.443 247 F N 0.832 120.766 119.950 -0.026 0.000 2.214 247 F HA -0.194 4.332 4.527 -0.002 0.000 0.302 247 F C 1.175 177.005 175.800 0.051 0.000 1.063 247 F CA 1.079 59.034 58.000 -0.076 0.000 1.319 247 F CB -1.035 37.946 39.000 -0.033 0.000 1.046 247 F HN 0.253 nan 8.300 nan 0.000 0.505 248 N N 0.966 119.851 118.700 0.308 0.000 2.479 248 N HA -0.043 4.695 4.740 -0.002 0.000 0.257 248 N C 0.206 175.915 175.510 0.332 0.000 1.232 248 N CA 0.246 53.460 53.050 0.272 0.000 0.920 248 N CB 0.110 38.717 38.487 0.200 0.000 1.105 248 N HN 0.123 nan 8.380 nan 0.000 0.444 249 N N 0.199 119.044 118.700 0.241 0.000 2.829 249 N HA -0.213 4.525 4.740 -0.002 0.000 0.250 249 N C -0.890 174.688 175.510 0.114 0.000 1.090 249 N CA 0.846 53.984 53.050 0.147 0.000 0.781 249 N CB -1.347 37.177 38.487 0.062 0.000 1.124 249 N HN 0.619 nan 8.380 nan 0.000 0.559 250 Y N 0.089 120.417 120.300 0.047 0.000 2.607 250 Y HA 0.305 4.854 4.550 -0.002 0.000 0.266 250 Y C 1.762 177.682 175.900 0.032 0.000 1.178 250 Y CA 0.255 58.374 58.100 0.032 0.000 1.226 250 Y CB 0.443 38.921 38.460 0.029 0.000 1.144 250 Y HN 0.225 nan 8.280 nan 0.000 0.528 251 G N 0.983 109.872 108.800 0.148 0.000 2.269 251 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.277 251 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.277 251 G C -0.248 174.711 174.900 0.098 0.000 1.008 251 G CA 0.553 45.708 45.100 0.092 0.000 0.774 251 G HN 0.247 nan 8.290 nan 0.000 0.511 252 L N -2.643 118.661 121.223 0.134 0.000 2.399 252 L HA 0.712 5.051 4.340 -0.002 0.000 0.265 252 L C -0.353 176.572 176.870 0.092 0.000 1.089 252 L CA -2.518 52.390 54.840 0.112 0.000 0.802 252 L CB -0.677 41.463 42.059 0.134 0.000 1.180 252 L HN -0.127 nan 8.230 nan 0.000 0.454 253 P HA -0.189 nan 4.420 nan 0.000 0.212 253 P C 0.809 178.152 177.300 0.072 0.000 1.174 253 P CA 0.931 64.066 63.100 0.059 0.000 0.934 253 P CB 0.002 31.740 31.700 0.063 0.000 0.791 254 I N 0.688 121.313 120.570 0.091 0.000 3.457 254 I HA -0.147 4.022 4.170 -0.002 0.000 0.323 254 I C -2.069 174.113 176.117 0.108 0.000 1.156 254 I CA -0.924 60.430 61.300 0.091 0.000 1.834 254 I CB -0.143 37.912 38.000 0.092 0.000 1.201 254 I HN -0.014 nan 8.210 nan 0.000 0.423 255 P HA -0.026 nan 4.420 nan 0.000 0.264 255 P C -0.472 176.957 177.300 0.215 0.000 1.183 255 P CA 0.103 63.330 63.100 0.211 0.000 0.763 255 P CB 0.269 32.204 31.700 0.390 0.000 0.807 256 T N 2.979 117.657 114.554 0.208 0.000 2.542 256 T HA 0.072 4.421 4.350 -0.002 0.000 0.246 256 T C 0.737 175.607 174.700 0.283 0.000 1.052 256 T CA 0.339 62.567 62.100 0.213 0.000 1.251 256 T CB -0.523 68.432 68.868 0.144 0.000 1.031 256 T HN 0.459 nan 8.240 nan 0.000 0.498 257 A N 3.890 126.815 122.820 0.176 0.000 2.386 257 A HA 0.489 4.808 4.320 -0.002 0.000 0.248 257 A C 1.410 179.071 177.584 0.129 0.000 1.082 257 A CA -0.134 51.966 52.037 0.105 0.000 0.789 257 A CB 0.266 19.304 19.000 0.062 0.000 1.025 257 A HN 0.915 nan 8.150 nan 0.000 0.490 258 T N -1.942 112.649 114.554 0.062 0.000 3.111 258 T HA 0.451 4.800 4.350 -0.002 0.000 0.284 258 T C 1.003 175.723 174.700 0.032 0.000 0.983 258 T CA 0.924 63.065 62.100 0.067 0.000 0.900 258 T CB -0.265 68.629 68.868 0.043 0.000 1.132 258 T HN 2.438 nan 8.240 nan 0.000 0.531 259 G N 1.294 110.107 108.800 0.022 0.000 2.273 259 G HA2 0.164 4.122 3.960 -0.002 0.000 0.280 259 G HA3 0.164 4.122 3.960 -0.002 0.000 0.280 259 G C 0.992 175.888 174.900 -0.007 0.000 1.047 259 G CA 0.139 45.251 45.100 0.019 0.000 0.869 259 G HN 1.837 nan 8.290 nan 0.000 0.502 260 G N -1.983 106.793 108.800 -0.040 0.000 2.338 260 G HA2 0.318 4.277 3.960 -0.002 0.000 0.296 260 G HA3 0.318 4.277 3.960 -0.002 0.000 0.296 260 G C 0.454 175.329 174.900 -0.042 0.000 1.040 260 G CA 1.180 46.245 45.100 -0.059 0.000 1.004 260 G HN 2.391 nan 8.290 nan 0.000 0.509 261 A N -0.466 122.333 122.820 -0.034 0.000 2.475 261 A HA 0.900 5.219 4.320 -0.002 0.000 0.301 261 A C 0.131 177.711 177.584 -0.007 0.000 1.059 261 A CA 0.047 52.079 52.037 -0.009 0.000 0.710 261 A CB 1.436 20.445 19.000 0.015 0.000 1.288 261 A HN 0.776 nan 8.150 nan 0.000 0.408 262 T N 2.486 117.046 114.554 0.010 0.000 2.749 262 T HA 0.371 4.720 4.350 -0.002 0.000 0.295 262 T C -0.114 174.623 174.700 0.062 0.000 0.936 262 T CA 0.105 62.221 62.100 0.027 0.000 1.060 262 T CB 0.477 69.363 68.868 0.030 0.000 0.904 262 T HN 0.586 nan 8.240 nan 0.000 0.500 263 Q N 1.551 121.417 119.800 0.111 0.000 2.274 263 Q HA 0.395 4.733 4.340 -0.002 0.000 0.260 263 Q C -0.195 175.875 176.000 0.117 0.000 0.974 263 Q CA -0.505 55.379 55.803 0.136 0.000 0.876 263 Q CB 1.745 30.608 28.738 0.208 0.000 1.297 263 Q HN 0.587 nan 8.270 nan 0.000 0.446 264 S N 0.575 116.328 115.700 0.088 0.000 2.528 264 S HA 0.544 5.013 4.470 -0.002 0.000 0.277 264 S C -0.377 174.257 174.600 0.057 0.000 1.297 264 S CA -0.317 57.908 58.200 0.042 0.000 1.052 264 S CB 0.278 63.506 63.200 0.048 0.000 0.917 264 S HN 0.675 nan 8.310 nan 0.000 0.492 265 G N 3.308 112.087 108.800 -0.035 0.000 2.571 265 G HA2 0.633 4.592 3.960 -0.002 0.000 0.304 265 G HA3 0.633 4.592 3.960 -0.002 0.000 0.304 265 G C -1.845 172.990 174.900 -0.109 0.000 1.314 265 G CA -0.510 44.600 45.100 0.017 0.000 0.975 265 G HN 0.612 nan 8.290 nan 0.000 0.485 266 Y N -0.227 120.090 120.300 0.029 0.000 2.568 266 Y HA 0.841 5.390 4.550 -0.002 0.000 0.327 266 Y C 0.356 176.290 175.900 0.056 0.000 1.163 266 Y CA -1.055 57.082 58.100 0.061 0.000 1.219 266 Y CB 2.293 40.788 38.460 0.058 0.000 1.308 266 Y HN 0.591 nan 8.280 nan 0.000 0.503 267 L N -0.303 121.073 121.223 0.256 0.000 2.845 267 L HA 0.488 4.827 4.340 -0.002 0.000 0.256 267 L C -1.808 175.218 176.870 0.259 0.000 0.968 267 L CA -0.281 54.671 54.840 0.187 0.000 0.944 267 L CB 2.174 44.287 42.059 0.090 0.000 1.494 267 L HN 0.654 nan 8.230 nan 0.000 0.419 268 T N 3.921 118.598 114.554 0.206 0.000 2.841 268 T HA 0.543 4.892 4.350 -0.002 0.000 0.285 268 T C -1.105 173.727 174.700 0.220 0.000 0.991 268 T CA -0.309 61.924 62.100 0.221 0.000 0.966 268 T CB 1.538 70.491 68.868 0.142 0.000 0.962 268 T HN 0.461 nan 8.240 nan 0.000 0.438 269 L N 4.100 125.491 121.223 0.280 0.000 2.265 269 L HA 0.465 4.804 4.340 -0.002 0.000 0.289 269 L C -0.328 176.630 176.870 0.147 0.000 1.033 269 L CA -0.313 54.680 54.840 0.254 0.000 0.814 269 L CB 0.380 42.629 42.059 0.318 0.000 1.203 269 L HN 0.560 nan 8.230 nan 0.000 0.423 270 N N 6.728 125.538 118.700 0.184 0.000 2.521 270 N HA 0.261 5.000 4.740 -0.002 0.000 0.236 270 N C -0.986 174.470 175.510 -0.091 0.000 1.067 270 N CA -0.451 52.642 53.050 0.071 0.000 0.939 270 N CB 0.688 39.242 38.487 0.111 0.000 1.201 270 N HN 0.545 nan 8.380 nan 0.000 0.511 271 L N 4.600 125.663 121.223 -0.267 0.000 2.369 271 L HA 0.246 4.585 4.340 -0.002 0.000 0.279 271 L C -1.654 174.921 176.870 -0.490 0.000 1.108 271 L CA -1.662 52.773 54.840 -0.675 0.000 0.852 271 L CB 0.125 41.753 42.059 -0.717 0.000 1.169 271 L HN 0.231 nan 8.230 nan 0.000 0.452 272 P HA -0.030 nan 4.420 nan 0.000 0.268 272 P C -0.642 176.460 177.300 -0.330 0.000 1.208 272 P CA -0.232 62.592 63.100 -0.460 0.000 0.777 272 P CB 0.593 31.781 31.700 -0.853 0.000 0.875 273 E N 2.960 122.984 120.200 -0.293 0.000 2.342 273 E HA 0.528 4.877 4.350 -0.002 0.000 0.257 273 E C -0.373 176.012 176.600 -0.359 0.000 1.150 273 E CA -0.890 55.280 56.400 -0.383 0.000 0.926 273 E CB 1.020 30.552 29.700 -0.280 0.000 1.074 273 E HN 0.462 nan 8.360 nan 0.000 0.449 274 M N 1.511 120.822 119.600 -0.483 0.000 2.365 274 M HA 0.307 4.786 4.480 -0.002 0.000 0.288 274 M C -2.257 173.929 176.300 -0.190 0.000 1.152 274 M CA -0.602 54.547 55.300 -0.251 0.000 0.948 274 M CB 1.746 34.190 32.600 -0.260 0.000 1.729 274 M HN 0.672 nan 8.290 nan 0.000 0.487 275 W N 2.395 123.750 121.300 0.091 0.000 2.647 275 W HA 0.667 5.326 4.660 -0.002 0.000 0.353 275 W C -0.856 175.709 176.519 0.077 0.000 1.080 275 W CA -0.155 57.268 57.345 0.130 0.000 1.208 275 W CB 1.833 31.386 29.460 0.156 0.000 1.396 275 W HN 0.742 nan 8.180 nan 0.000 0.573 276 E N 1.824 122.240 120.200 0.359 0.000 2.531 276 E HA 0.244 4.593 4.350 -0.002 0.000 0.323 276 E C -1.991 174.720 176.600 0.186 0.000 0.908 276 E CA -0.227 56.300 56.400 0.213 0.000 0.792 276 E CB 1.389 31.153 29.700 0.108 0.000 1.360 276 E HN 0.084 nan 8.360 nan 0.000 0.394 277 V N 2.868 122.885 119.914 0.171 0.000 2.686 277 V HA 0.579 4.698 4.120 -0.002 0.000 0.295 277 V C 0.032 176.224 176.094 0.165 0.000 1.057 277 V CA 0.050 62.445 62.300 0.157 0.000 1.012 277 V CB 1.456 33.358 31.823 0.132 0.000 1.006 277 V HN 0.752 nan 8.190 nan 0.000 0.477 278 S N 1.831 117.638 115.700 0.178 0.000 2.550 278 S HA 0.886 5.355 4.470 -0.002 0.000 0.270 278 S C -0.503 174.203 174.600 0.176 0.000 1.145 278 S CA -0.386 57.922 58.200 0.180 0.000 0.852 278 S CB 2.010 65.289 63.200 0.131 0.000 1.119 278 S HN 1.230 nan 8.310 nan 0.000 0.465 279 G N 0.082 108.985 108.800 0.173 0.000 2.719 279 G HA2 0.608 4.566 3.960 -0.002 0.000 0.298 279 G HA3 0.608 4.566 3.960 -0.002 0.000 0.298 279 G C -2.287 172.508 174.900 -0.174 0.000 1.411 279 G CA -0.667 44.401 45.100 -0.054 0.000 0.991 279 G HN 0.811 nan 8.290 nan 0.000 0.509 280 Y N 1.268 121.302 120.300 -0.443 0.000 2.425 280 Y HA 0.686 5.235 4.550 -0.002 0.000 0.344 280 Y C -1.108 174.606 175.900 -0.310 0.000 0.969 280 Y CA -1.190 56.719 58.100 -0.318 0.000 1.052 280 Y CB 2.247 40.578 38.460 -0.215 0.000 1.215 280 Y HN 0.509 nan 8.280 nan 0.000 0.451 281 N N 3.546 121.775 118.700 -0.785 0.000 2.500 281 N HA 0.257 4.996 4.740 -0.002 0.000 0.291 281 N C -1.347 173.818 175.510 -0.576 0.000 1.092 281 N CA -0.912 51.814 53.050 -0.540 0.000 0.890 281 N CB 1.546 39.860 38.487 -0.288 0.000 1.466 281 N HN 0.521 nan 8.380 nan 0.000 0.507 282 R N 2.767 123.002 120.500 -0.441 0.000 4.609 282 R HA 0.232 4.571 4.340 -0.002 0.000 0.235 282 R C 0.359 176.620 176.300 -0.065 0.000 1.836 282 R CA -0.087 55.876 56.100 -0.229 0.000 1.564 282 R CB -1.096 29.130 30.300 -0.124 0.000 1.382 282 R HN 0.510 nan 8.270 nan 0.000 0.776 283 V N -0.314 119.576 119.914 -0.040 0.000 2.258 283 V HA -0.357 3.762 4.120 -0.002 0.000 0.259 283 V C 0.871 176.997 176.094 0.053 0.000 1.076 283 V CA 2.469 64.780 62.300 0.018 0.000 1.084 283 V CB -0.570 31.280 31.823 0.046 0.000 0.706 283 V HN 0.772 nan 8.190 nan 0.000 0.461 284 D N -2.356 118.116 120.400 0.120 0.000 2.671 284 D HA 0.357 4.996 4.640 -0.002 0.000 0.232 284 D C -1.908 174.470 176.300 0.129 0.000 1.114 284 D CA -1.966 52.113 54.000 0.133 0.000 0.858 284 D CB 2.091 43.006 40.800 0.191 0.000 1.544 284 D HN -0.111 nan 8.370 nan 0.000 0.471 285 P HA -0.292 nan 4.420 nan 0.000 0.230 285 P C 0.654 177.941 177.300 -0.021 0.000 1.150 285 P CA 2.031 65.129 63.100 -0.003 0.000 0.933 285 P CB 0.146 31.851 31.700 0.009 0.000 0.785 286 Q N -4.066 115.790 119.800 0.093 0.000 2.349 286 Q HA -0.011 4.328 4.340 -0.002 0.000 0.209 286 Q C 0.232 176.316 176.000 0.141 0.000 0.920 286 Q CA 0.320 56.150 55.803 0.046 0.000 0.901 286 Q CB 0.060 28.794 28.738 -0.005 0.000 1.021 286 Q HN 0.307 nan 8.270 nan 0.000 0.519 287 W N 0.489 121.958 121.300 0.282 0.000 2.433 287 W HA 0.617 5.276 4.660 -0.002 0.000 0.315 287 W C -0.494 176.123 176.519 0.164 0.000 1.087 287 W CA -0.517 56.994 57.345 0.277 0.000 1.205 287 W CB 1.249 30.818 29.460 0.182 0.000 1.288 287 W HN -0.108 nan 8.180 nan 0.000 0.504 288 A N 4.584 127.661 122.820 0.427 0.000 2.449 288 A HA 0.832 5.151 4.320 -0.002 0.000 0.302 288 A C -1.755 175.943 177.584 0.190 0.000 1.048 288 A CA -0.744 51.393 52.037 0.167 0.000 0.708 288 A CB 1.464 20.546 19.000 0.138 0.000 1.274 288 A HN 0.725 nan 8.150 nan 0.000 0.410 289 I N 1.592 122.160 120.570 -0.004 0.000 2.892 289 I HA 0.668 4.837 4.170 -0.002 0.000 0.306 289 I C -1.329 174.758 176.117 -0.049 0.000 1.078 289 I CA -0.801 60.479 61.300 -0.034 0.000 1.032 289 I CB 2.010 39.927 38.000 -0.138 0.000 1.229 289 I HN 0.887 nan 8.210 nan 0.000 0.435 290 H N 4.205 123.116 119.070 -0.265 0.000 2.865 290 H HA 0.369 4.924 4.556 -0.002 0.000 0.362 290 H C -1.498 173.700 175.328 -0.218 0.000 1.114 290 H CA -0.644 55.222 56.048 -0.303 0.000 1.208 290 H CB 0.646 30.387 29.762 -0.036 0.000 1.727 290 H HN 0.398 nan 8.280 nan 0.000 0.534 291 Y N 0.992 121.362 120.300 0.116 0.000 2.875 291 Y HA 0.492 5.041 4.550 -0.002 0.000 0.466 291 Y C 0.914 176.871 175.900 0.095 0.000 1.393 291 Y CA -0.504 57.641 58.100 0.075 0.000 1.909 291 Y CB -0.007 38.492 38.460 0.065 0.000 1.710 291 Y HN 0.740 nan 8.280 nan 0.000 0.706 292 S N -0.563 115.319 115.700 0.304 0.000 3.084 292 S HA 0.273 4.742 4.470 -0.002 0.000 0.231 292 S C -2.301 172.395 174.600 0.159 0.000 0.560 292 S CA -0.807 57.510 58.200 0.195 0.000 1.049 292 S CB -0.628 62.665 63.200 0.154 0.000 0.955 292 S HN 0.815 nan 8.310 nan 0.000 0.619 293 L N 4.389 125.704 121.223 0.154 0.000 2.562 293 L HA 0.938 5.277 4.340 -0.002 0.000 0.266 293 L C -0.643 176.344 176.870 0.195 0.000 0.949 293 L CA 0.632 55.576 54.840 0.173 0.000 0.879 293 L CB 1.431 43.592 42.059 0.170 0.000 1.278 293 L HN 1.232 nan 8.230 nan 0.000 0.404 294 A N 3.725 126.664 122.820 0.199 0.000 2.413 294 A HA 0.788 5.107 4.320 -0.002 0.000 0.307 294 A C -2.130 175.594 177.584 0.233 0.000 1.087 294 A CA -0.451 51.700 52.037 0.191 0.000 0.750 294 A CB 1.302 20.351 19.000 0.083 0.000 1.296 294 A HN 0.681 nan 8.150 nan 0.000 0.423 295 Y N 0.622 120.961 120.300 0.064 0.000 2.376 295 Y HA 0.552 5.101 4.550 -0.002 0.000 0.340 295 Y C -0.183 175.727 175.900 0.016 0.000 0.965 295 Y CA -0.193 57.889 58.100 -0.030 0.000 1.078 295 Y CB 2.344 40.801 38.460 -0.005 0.000 1.193 295 Y HN 0.556 nan 8.280 nan 0.000 0.452 296 T N 2.937 117.371 114.554 -0.200 0.000 3.155 296 T HA 0.107 4.456 4.350 -0.002 0.000 0.384 296 T C -0.246 174.315 174.700 -0.231 0.000 1.351 296 T CA -0.753 61.232 62.100 -0.192 0.000 1.198 296 T CB -0.081 68.685 68.868 -0.171 0.000 1.106 296 T HN 0.644 nan 8.240 nan 0.000 0.564 297 S N 1.476 117.102 115.700 -0.124 0.000 3.638 297 S HA -0.045 4.424 4.470 -0.002 0.000 0.225 297 S C 0.882 175.483 174.600 0.002 0.000 1.069 297 S CA -0.656 57.523 58.200 -0.036 0.000 1.170 297 S CB -0.690 62.599 63.200 0.149 0.000 1.603 297 S HN 0.770 nan 8.310 nan 0.000 0.518 298 W N 1.877 123.135 121.300 -0.069 0.000 2.468 298 W HA -0.110 4.549 4.660 -0.002 0.000 0.262 298 W C 2.302 178.882 176.519 0.102 0.000 1.241 298 W CA 0.912 58.276 57.345 0.032 0.000 1.232 298 W CB -0.529 28.974 29.460 0.072 0.000 1.124 298 W HN 0.603 nan 8.180 nan 0.000 0.597 299 S N -0.078 115.786 115.700 0.273 0.000 2.428 299 S HA -0.352 4.117 4.470 -0.002 0.000 0.240 299 S C 1.452 176.145 174.600 0.154 0.000 1.036 299 S CA 1.706 60.022 58.200 0.193 0.000 1.009 299 S CB -0.552 62.732 63.200 0.140 0.000 0.803 299 S HN 0.513 nan 8.310 nan 0.000 0.486 300 Q N -0.516 119.371 119.800 0.144 0.000 2.291 300 Q HA 0.057 4.396 4.340 -0.002 0.000 0.205 300 Q C 0.309 176.391 176.000 0.137 0.000 0.970 300 Q CA 0.513 56.376 55.803 0.100 0.000 0.876 300 Q CB -0.071 28.695 28.738 0.046 0.000 0.935 300 Q HN 0.564 nan 8.270 nan 0.000 0.455 301 F N 1.420 121.384 119.950 0.024 0.000 2.451 301 F HA 0.124 4.650 4.527 -0.002 0.000 0.356 301 F C 0.705 176.421 175.800 -0.141 0.000 1.178 301 F CA -0.141 57.839 58.000 -0.033 0.000 1.210 301 F CB 0.417 39.465 39.000 0.079 0.000 1.504 301 F HN -0.120 nan 8.300 nan 0.000 0.598 302 Q N 3.297 122.850 119.800 -0.412 0.000 2.373 302 Q HA 0.083 4.421 4.340 -0.002 0.000 0.210 302 Q C -0.201 175.412 176.000 -0.645 0.000 0.913 302 Q CA 0.608 56.133 55.803 -0.464 0.000 0.911 302 Q CB 0.566 29.186 28.738 -0.196 0.000 1.040 302 Q HN 0.838 nan 8.270 nan 0.000 0.521 303 Q N -1.450 117.962 119.800 -0.646 0.000 2.776 303 Q HA 0.411 4.750 4.340 -0.002 0.000 0.289 303 Q C -1.547 174.259 176.000 -0.324 0.000 0.912 303 Q CA -0.612 54.898 55.803 -0.490 0.000 0.789 303 Q CB 0.561 29.160 28.738 -0.232 0.000 1.498 303 Q HN -0.028 nan 8.270 nan 0.000 0.408 304 L N 1.656 122.757 121.223 -0.203 0.000 2.426 304 L HA 0.475 4.814 4.340 -0.002 0.000 0.255 304 L C -0.877 175.974 176.870 -0.032 0.000 1.080 304 L CA 0.045 54.861 54.840 -0.040 0.000 0.960 304 L CB 0.938 43.032 42.059 0.058 0.000 1.326 304 L HN 0.559 nan 8.230 nan 0.000 0.441 305 K N 2.073 122.462 120.400 -0.020 0.000 2.183 305 K HA 0.813 5.132 4.320 -0.002 0.000 0.274 305 K C -0.734 175.889 176.600 0.038 0.000 1.009 305 K CA -0.439 55.837 56.287 -0.018 0.000 0.888 305 K CB 1.265 33.751 32.500 -0.023 0.000 1.078 305 K HN 0.448 nan 8.250 nan 0.000 0.459 306 A N 3.102 125.950 122.820 0.045 0.000 2.311 306 A HA 0.353 4.672 4.320 -0.002 0.000 0.306 306 A C -0.511 177.070 177.584 -0.006 0.000 1.189 306 A CA -0.612 51.453 52.037 0.046 0.000 0.791 306 A CB 1.507 20.544 19.000 0.063 0.000 1.172 306 A HN 0.703 nan 8.150 nan 0.000 0.481 307 T N 1.018 115.598 114.554 0.043 0.000 2.936 307 T HA 0.687 5.036 4.350 -0.002 0.000 0.282 307 T C 0.619 175.371 174.700 0.087 0.000 1.003 307 T CA 0.275 62.397 62.100 0.037 0.000 1.005 307 T CB 0.862 69.754 68.868 0.041 0.000 1.097 307 T HN 1.400 nan 8.240 nan 0.000 0.532 308 S N 1.318 117.053 115.700 0.058 0.000 2.747 308 S HA 0.353 4.822 4.470 -0.002 0.000 0.300 308 S C 1.477 176.150 174.600 0.121 0.000 1.121 308 S CA -0.320 57.940 58.200 0.100 0.000 0.995 308 S CB 0.660 63.888 63.200 0.047 0.000 1.113 308 S HN 0.742 nan 8.310 nan 0.000 0.547 309 T N 2.118 116.766 114.554 0.156 0.000 2.653 309 T HA -0.140 4.209 4.350 -0.002 0.000 0.268 309 T C 1.712 176.432 174.700 0.033 0.000 1.035 309 T CA 2.261 64.437 62.100 0.126 0.000 1.154 309 T CB -0.928 68.014 68.868 0.122 0.000 0.862 309 T HN 0.898 nan 8.240 nan 0.000 0.441 310 S N 0.393 116.114 115.700 0.035 0.000 2.701 310 S HA 0.385 4.854 4.470 -0.002 0.000 0.220 310 S C 1.641 176.238 174.600 -0.005 0.000 0.954 310 S CA 0.330 58.537 58.200 0.012 0.000 0.936 310 S CB -0.360 62.853 63.200 0.022 0.000 0.777 310 S HN 0.785 nan 8.310 nan 0.000 0.518 311 G N 1.344 110.134 108.800 -0.016 0.000 2.179 311 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.257 311 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.257 311 G C -0.354 174.538 174.900 -0.014 0.000 1.010 311 G CA 0.310 45.394 45.100 -0.027 0.000 0.736 311 G HN 0.577 nan 8.290 nan 0.000 0.513 312 D N -0.192 120.205 120.400 -0.005 0.000 2.388 312 D HA 0.499 5.138 4.640 -0.002 0.000 0.254 312 D C 0.430 176.719 176.300 -0.019 0.000 1.111 312 D CA 0.052 54.047 54.000 -0.007 0.000 0.993 312 D CB 0.826 41.627 40.800 0.002 0.000 1.118 312 D HN 0.011 nan 8.370 nan 0.000 0.502 313 T N 1.056 115.595 114.554 -0.025 0.000 2.771 313 T HA 0.238 4.587 4.350 -0.002 0.000 0.291 313 T C 1.415 176.073 174.700 -0.069 0.000 0.954 313 T CA -0.313 61.761 62.100 -0.043 0.000 1.045 313 T CB 0.692 69.537 68.868 -0.040 0.000 0.917 313 T HN 0.160 nan 8.240 nan 0.000 0.484 314 L N 2.317 123.458 121.223 -0.137 0.000 2.316 314 L HA 0.456 4.795 4.340 -0.002 0.000 0.207 314 L C 0.075 176.844 176.870 -0.169 0.000 1.070 314 L CA 0.391 55.055 54.840 -0.294 0.000 0.820 314 L CB 0.354 41.988 42.059 -0.709 0.000 0.992 314 L HN 0.556 nan 8.230 nan 0.000 0.466 315 F N 0.325 120.124 119.950 -0.253 0.000 2.722 315 F HA 0.408 4.934 4.527 -0.002 0.000 0.336 315 F C -0.663 175.092 175.800 -0.074 0.000 1.216 315 F CA -0.540 57.390 58.000 -0.117 0.000 1.065 315 F CB 0.935 39.882 39.000 -0.089 0.000 1.325 315 F HN -0.218 nan 8.300 nan 0.000 0.524 316 Q N 4.623 124.059 119.800 -0.606 0.000 2.445 316 Q HA 0.636 4.975 4.340 -0.002 0.000 0.281 316 Q C -1.711 173.923 176.000 -0.610 0.000 1.101 316 Q CA -1.086 54.445 55.803 -0.454 0.000 0.833 316 Q CB 2.225 30.833 28.738 -0.217 0.000 1.416 316 Q HN 0.642 nan 8.270 nan 0.000 0.451 317 K N 1.524 121.720 120.400 -0.341 0.000 2.578 317 K HA 0.103 4.422 4.320 -0.002 0.000 0.263 317 K C -2.036 174.502 176.600 -0.104 0.000 0.973 317 K CA -0.493 55.653 56.287 -0.236 0.000 0.909 317 K CB 0.934 33.268 32.500 -0.277 0.000 1.326 317 K HN 0.807 nan 8.250 nan 0.000 0.440 318 H N 2.294 121.281 119.070 -0.139 0.000 2.732 318 H HA 0.168 4.723 4.556 -0.002 0.000 0.351 318 H C 0.496 175.751 175.328 -0.122 0.000 1.090 318 H CA 0.827 56.800 56.048 -0.125 0.000 1.431 318 H CB 1.046 30.766 29.762 -0.070 0.000 1.447 318 H HN 0.570 nan 8.280 nan 0.000 0.582 319 E N 2.225 122.045 120.200 -0.634 0.000 2.444 319 E HA 0.112 4.461 4.350 -0.002 0.000 0.209 319 E C 0.833 177.165 176.600 -0.447 0.000 0.806 319 E CA 0.616 56.693 56.400 -0.538 0.000 1.240 319 E CB 0.145 29.222 29.700 -1.039 0.000 1.238 319 E HN 0.912 nan 8.360 nan 0.000 0.591 320 G N 3.479 111.824 108.800 -0.758 0.000 2.098 320 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.252 320 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.252 320 G C 0.212 175.163 174.900 0.084 0.000 0.785 320 G CA 0.654 45.547 45.100 -0.346 0.000 1.123 320 G HN 0.113 nan 8.290 nan 0.000 0.375 321 F N -0.101 119.794 119.950 -0.092 0.000 2.373 321 F HA 0.497 5.023 4.527 -0.002 0.000 0.302 321 F C 1.134 176.942 175.800 0.013 0.000 1.247 321 F CA -0.276 57.711 58.000 -0.022 0.000 1.169 321 F CB 1.043 40.077 39.000 0.057 0.000 1.309 321 F HN 0.418 nan 8.300 nan 0.000 0.537 322 K N -0.321 120.189 120.400 0.183 0.000 2.509 322 K HA 0.308 4.627 4.320 -0.002 0.000 0.266 322 K C -1.736 174.903 176.600 0.066 0.000 0.987 322 K CA -1.065 55.291 56.287 0.115 0.000 0.868 322 K CB 1.443 33.983 32.500 0.068 0.000 1.421 322 K HN 0.244 nan 8.250 nan 0.000 0.444 323 D N 0.397 120.809 120.400 0.019 0.000 2.474 323 D HA 0.236 4.875 4.640 -0.002 0.000 0.232 323 D C -0.565 175.598 176.300 -0.229 0.000 1.177 323 D CA 0.832 54.728 54.000 -0.175 0.000 0.876 323 D CB 0.907 41.550 40.800 -0.261 0.000 1.208 323 D HN 0.726 nan 8.370 nan 0.000 0.464 324 A N 1.320 123.895 122.820 -0.408 0.000 2.547 324 A HA 0.516 4.835 4.320 -0.002 0.000 0.297 324 A C -1.597 175.783 177.584 -0.340 0.000 1.056 324 A CA -0.727 51.155 52.037 -0.258 0.000 0.688 324 A CB 0.891 19.791 19.000 -0.166 0.000 1.282 324 A HN 0.403 nan 8.150 nan 0.000 0.400 325 Y N 0.593 120.849 120.300 -0.073 0.000 2.403 325 Y HA 0.752 5.301 4.550 -0.002 0.000 0.323 325 Y C 0.804 176.653 175.900 -0.084 0.000 1.226 325 Y CA -0.113 57.999 58.100 0.020 0.000 1.235 325 Y CB 1.502 40.029 38.460 0.110 0.000 1.248 325 Y HN 0.746 nan 8.280 nan 0.000 0.489 326 R N 3.083 123.664 120.500 0.136 0.000 2.533 326 R HA 0.560 4.899 4.340 -0.002 0.000 0.288 326 R C -2.100 174.241 176.300 0.068 0.000 1.039 326 R CA -0.471 55.621 56.100 -0.014 0.000 0.909 326 R CB 1.256 31.524 30.300 -0.053 0.000 1.195 326 R HN 0.887 nan 8.270 nan 0.000 0.438 327 I N 2.977 123.589 120.570 0.071 0.000 2.603 327 I HA 0.732 4.901 4.170 -0.002 0.000 0.300 327 I C -1.223 174.955 176.117 0.103 0.000 1.017 327 I CA -0.630 60.744 61.300 0.124 0.000 1.098 327 I CB 2.049 40.153 38.000 0.174 0.000 1.279 327 I HN 0.869 nan 8.210 nan 0.000 0.437 328 A N 7.635 130.515 122.820 0.100 0.000 2.488 328 A HA 0.700 5.019 4.320 -0.002 0.000 0.298 328 A C -1.999 175.645 177.584 0.099 0.000 1.044 328 A CA -0.458 51.625 52.037 0.077 0.000 0.693 328 A CB 1.617 20.626 19.000 0.015 0.000 1.272 328 A HN 0.700 nan 8.150 nan 0.000 0.402 329 L N 2.323 123.589 121.223 0.071 0.000 2.439 329 L HA 0.840 5.179 4.340 -0.002 0.000 0.270 329 L C -0.142 176.691 176.870 -0.062 0.000 0.972 329 L CA -0.096 54.765 54.840 0.034 0.000 0.836 329 L CB 1.920 44.025 42.059 0.076 0.000 1.255 329 L HN 1.067 nan 8.230 nan 0.000 0.404 330 G N 1.358 110.003 108.800 -0.259 0.000 2.690 330 G HA2 0.669 4.628 3.960 -0.002 0.000 0.291 330 G HA3 0.669 4.628 3.960 -0.002 0.000 0.291 330 G C -1.156 173.194 174.900 -0.917 0.000 1.403 330 G CA -0.143 44.717 45.100 -0.400 0.000 0.864 330 G HN 0.596 nan 8.290 nan 0.000 0.480 331 T N -2.427 111.876 114.554 -0.419 0.000 2.901 331 T HA 0.824 5.173 4.350 -0.002 0.000 0.293 331 T C -0.641 174.178 174.700 0.198 0.000 1.084 331 T CA -0.698 61.324 62.100 -0.130 0.000 1.008 331 T CB 2.219 71.172 68.868 0.142 0.000 1.170 331 T HN 0.535 nan 8.240 nan 0.000 0.509 332 T N 1.637 116.385 114.554 0.323 0.000 2.886 332 T HA 0.523 4.872 4.350 -0.002 0.000 0.292 332 T C -2.101 172.586 174.700 -0.022 0.000 1.012 332 T CA -0.473 61.694 62.100 0.111 0.000 0.982 332 T CB 1.194 70.056 68.868 -0.011 0.000 1.018 332 T HN 0.644 nan 8.240 nan 0.000 0.451 333 Y N 3.091 123.167 120.300 -0.373 0.000 2.345 333 Y HA 0.499 5.048 4.550 -0.002 0.000 0.331 333 Y C -1.551 174.197 175.900 -0.254 0.000 0.959 333 Y CA -1.854 55.917 58.100 -0.548 0.000 1.204 333 Y CB 0.556 38.544 38.460 -0.785 0.000 1.135 333 Y HN 0.612 nan 8.280 nan 0.000 0.477 334 Y N 7.420 127.471 120.300 -0.415 0.000 2.751 334 Y HA 0.123 4.672 4.550 -0.002 0.000 0.333 334 Y C 0.865 176.485 175.900 -0.466 0.000 1.122 334 Y CA -0.754 57.187 58.100 -0.265 0.000 1.367 334 Y CB -0.336 38.032 38.460 -0.154 0.000 1.242 334 Y HN 0.744 nan 8.280 nan 0.000 0.505 335 Y N 2.445 122.442 120.300 -0.504 0.000 2.030 335 Y HA -0.248 4.301 4.550 -0.002 0.000 0.274 335 Y C 0.946 176.746 175.900 -0.167 0.000 1.153 335 Y CA 2.068 59.872 58.100 -0.494 0.000 1.115 335 Y CB 0.199 38.537 38.460 -0.203 0.000 0.969 335 Y HN 0.614 nan 8.280 nan 0.000 0.488 336 D N -2.941 117.457 120.400 -0.005 0.000 2.895 336 D HA 0.099 4.738 4.640 -0.002 0.000 0.320 336 D C 0.017 176.332 176.300 0.026 0.000 1.249 336 D CA 0.014 53.971 54.000 -0.071 0.000 0.997 336 D CB 0.077 40.814 40.800 -0.106 0.000 1.430 336 D HN 0.040 nan 8.370 nan 0.000 0.558 337 D N -0.858 119.539 120.400 -0.005 0.000 2.351 337 D HA -0.043 4.596 4.640 -0.002 0.000 0.216 337 D C 1.024 177.284 176.300 -0.066 0.000 0.968 337 D CA 0.941 54.927 54.000 -0.024 0.000 0.899 337 D CB 0.130 40.913 40.800 -0.029 0.000 0.907 337 D HN 0.229 nan 8.370 nan 0.000 0.514 338 N N -0.887 117.779 118.700 -0.056 0.000 2.511 338 N HA 0.025 4.764 4.740 -0.002 0.000 0.190 338 N C 0.119 175.352 175.510 -0.461 0.000 1.037 338 N CA 0.289 53.138 53.050 -0.335 0.000 0.895 338 N CB -0.027 38.278 38.487 -0.304 0.000 1.149 338 N HN 0.136 nan 8.380 nan 0.000 0.437 339 W N 1.840 123.157 121.300 0.028 0.000 2.283 339 W HA 0.422 5.081 4.660 -0.002 0.000 0.341 339 W C -0.081 176.507 176.519 0.114 0.000 1.206 339 W CA 0.067 57.497 57.345 0.142 0.000 1.294 339 W CB 0.794 30.515 29.460 0.435 0.000 1.154 339 W HN -0.247 nan 8.180 nan 0.000 0.613 340 T N 1.580 116.292 114.554 0.263 0.000 3.041 340 T HA 0.535 4.884 4.350 -0.002 0.000 0.321 340 T C -1.481 173.186 174.700 -0.054 0.000 1.184 340 T CA -0.808 61.328 62.100 0.060 0.000 1.050 340 T CB 1.041 69.804 68.868 -0.175 0.000 1.159 340 T HN 0.015 nan 8.240 nan 0.000 0.469 341 F N 1.665 121.536 119.950 -0.132 0.000 2.593 341 F HA 0.843 5.369 4.527 -0.002 0.000 0.320 341 F C 0.423 176.168 175.800 -0.091 0.000 1.060 341 F CA -0.991 56.980 58.000 -0.049 0.000 0.940 341 F CB 2.068 41.092 39.000 0.041 0.000 1.268 341 F HN 0.643 nan 8.300 nan 0.000 0.475 342 R N -0.357 120.206 120.500 0.104 0.000 2.692 342 R HA 0.881 5.220 4.340 -0.002 0.000 0.269 342 R C -1.992 174.364 176.300 0.093 0.000 1.030 342 R CA -0.925 55.222 56.100 0.079 0.000 0.882 342 R CB 2.088 32.400 30.300 0.019 0.000 1.250 342 R HN 0.567 nan 8.270 nan 0.000 0.465 343 T N 0.253 114.859 114.554 0.087 0.000 3.097 343 T HA 0.647 4.996 4.350 -0.002 0.000 0.332 343 T C -1.063 173.660 174.700 0.039 0.000 1.269 343 T CA -0.612 61.533 62.100 0.076 0.000 1.076 343 T CB 1.993 70.920 68.868 0.099 0.000 1.209 343 T HN 0.875 nan 8.240 nan 0.000 0.474 344 G N 1.445 110.275 108.800 0.050 0.000 2.667 344 G HA2 0.762 4.721 3.960 -0.002 0.000 0.298 344 G HA3 0.762 4.721 3.960 -0.002 0.000 0.298 344 G C -1.476 173.485 174.900 0.102 0.000 1.377 344 G CA -0.600 44.524 45.100 0.041 0.000 0.964 344 G HN 0.753 nan 8.290 nan 0.000 0.493 345 I N 1.026 121.655 120.570 0.099 0.000 2.433 345 I HA 0.667 4.836 4.170 -0.002 0.000 0.292 345 I C 0.141 176.362 176.117 0.173 0.000 1.001 345 I CA -0.722 60.675 61.300 0.162 0.000 1.119 345 I CB 2.013 40.095 38.000 0.137 0.000 1.289 345 I HN 0.657 nan 8.210 nan 0.000 0.438 346 A N 6.237 129.220 122.820 0.273 0.000 2.549 346 A HA 0.837 5.156 4.320 -0.002 0.000 0.297 346 A C -1.739 176.064 177.584 0.366 0.000 1.061 346 A CA -0.386 51.775 52.037 0.207 0.000 0.690 346 A CB 1.919 20.878 19.000 -0.068 0.000 1.287 346 A HN 0.567 nan 8.150 nan 0.000 0.402 347 F N 1.741 121.730 119.950 0.065 0.000 2.631 347 F HA 0.732 5.258 4.527 -0.002 0.000 0.308 347 F C -1.929 173.830 175.800 -0.067 0.000 1.097 347 F CA -0.751 57.214 58.000 -0.059 0.000 0.952 347 F CB 2.239 41.160 39.000 -0.132 0.000 1.307 347 F HN 0.769 nan 8.300 nan 0.000 0.450 348 D N 2.234 121.667 120.400 -1.613 0.000 2.836 348 D HA 0.217 4.856 4.640 -0.002 0.000 0.215 348 D C -1.962 173.616 176.300 -1.202 0.000 1.255 348 D CA -0.478 52.811 54.000 -1.185 0.000 0.822 348 D CB 1.399 41.939 40.800 -0.434 0.000 1.656 348 D HN 0.459 nan 8.370 nan 0.000 0.511 349 D N -0.124 119.826 120.400 -0.751 0.000 2.341 349 D HA 0.327 4.966 4.640 -0.002 0.000 0.245 349 D C -0.435 175.688 176.300 -0.295 0.000 1.106 349 D CA -0.024 53.759 54.000 -0.363 0.000 0.905 349 D CB 1.208 41.946 40.800 -0.103 0.000 1.202 349 D HN 0.253 nan 8.370 nan 0.000 0.426 350 S N 2.631 118.183 115.700 -0.247 0.000 2.481 350 S HA 0.234 4.703 4.470 -0.002 0.000 0.276 350 S C -1.713 172.658 174.600 -0.382 0.000 1.247 350 S CA -1.290 56.720 58.200 -0.318 0.000 1.053 350 S CB 1.016 64.057 63.200 -0.264 0.000 0.925 350 S HN 0.309 nan 8.310 nan 0.000 0.491 351 P HA -0.060 nan 4.420 nan 0.000 0.221 351 P C 0.176 177.057 177.300 -0.699 0.000 1.145 351 P CA 0.508 63.220 63.100 -0.647 0.000 0.795 351 P CB 0.115 31.118 31.700 -1.160 0.000 0.775 352 V N 1.994 121.387 119.914 -0.868 0.000 2.385 352 V HA 0.330 4.449 4.120 -0.002 0.000 0.269 352 V C -2.380 173.551 176.094 -0.273 0.000 1.043 352 V CA -2.661 59.224 62.300 -0.692 0.000 0.906 352 V CB 0.722 32.081 31.823 -0.772 0.000 0.995 352 V HN -0.055 nan 8.190 nan 0.000 0.467 353 P HA 0.212 nan 4.420 nan 0.000 0.276 353 P C 0.692 177.986 177.300 -0.011 0.000 1.230 353 P CA 0.061 63.136 63.100 -0.041 0.000 0.776 353 P CB 1.763 33.470 31.700 0.011 0.000 0.888 354 A N 3.951 126.770 122.820 -0.001 0.000 1.985 354 A HA -0.310 4.009 4.320 -0.002 0.000 0.223 354 A C 2.017 179.630 177.584 0.048 0.000 1.189 354 A CA 2.229 54.280 52.037 0.022 0.000 0.658 354 A CB -1.337 17.680 19.000 0.028 0.000 0.820 354 A HN 0.579 nan 8.150 nan 0.000 0.464 355 Q N -0.553 119.280 119.800 0.054 0.000 2.308 355 Q HA -0.133 4.206 4.340 -0.002 0.000 0.209 355 Q C 1.086 177.143 176.000 0.095 0.000 0.985 355 Q CA 1.854 57.700 55.803 0.072 0.000 0.881 355 Q CB -0.439 28.344 28.738 0.075 0.000 0.917 355 Q HN 0.917 nan 8.270 nan 0.000 0.443 356 N N -0.995 117.764 118.700 0.099 0.000 2.118 356 N HA 0.159 4.898 4.740 -0.002 0.000 0.226 356 N C -0.665 174.922 175.510 0.127 0.000 1.305 356 N CA -0.428 52.701 53.050 0.132 0.000 0.890 356 N CB 0.795 39.382 38.487 0.167 0.000 1.118 356 N HN -0.021 nan 8.380 nan 0.000 0.511 357 R N 1.443 121.993 120.500 0.083 0.000 2.802 357 R HA 0.061 4.400 4.340 -0.002 0.000 0.264 357 R C -0.143 176.226 176.300 0.115 0.000 0.996 357 R CA 0.664 56.804 56.100 0.067 0.000 1.123 357 R CB 0.227 30.555 30.300 0.046 0.000 0.996 357 R HN 0.107 nan 8.270 nan 0.000 0.444 358 S N 0.101 115.867 115.700 0.109 0.000 2.533 358 S HA 0.216 4.685 4.470 -0.002 0.000 0.271 358 S C 0.873 175.512 174.600 0.065 0.000 1.143 358 S CA -1.022 57.243 58.200 0.110 0.000 0.891 358 S CB 1.021 64.303 63.200 0.136 0.000 1.105 358 S HN 0.743 nan 8.310 nan 0.000 0.468 359 I N -0.358 120.196 120.570 -0.026 0.000 2.850 359 I HA -0.110 4.059 4.170 -0.002 0.000 0.266 359 I C 1.630 177.816 176.117 0.114 0.000 1.257 359 I CA 1.120 62.388 61.300 -0.054 0.000 1.465 359 I CB -0.792 36.949 38.000 -0.431 0.000 1.091 359 I HN 0.541 nan 8.210 nan 0.000 0.467 360 S N 2.062 117.812 115.700 0.083 0.000 2.368 360 S HA 0.141 4.610 4.470 -0.002 0.000 0.224 360 S C 1.271 175.962 174.600 0.152 0.000 1.029 360 S CA 0.980 59.263 58.200 0.139 0.000 0.988 360 S CB -0.222 63.054 63.200 0.126 0.000 0.838 360 S HN 0.509 nan 8.310 nan 0.000 0.462 361 I N 1.666 122.326 120.570 0.149 0.000 2.956 361 I HA 0.272 4.441 4.170 -0.002 0.000 0.311 361 I C -3.055 173.110 176.117 0.079 0.000 1.436 361 I CA -2.051 59.337 61.300 0.147 0.000 0.872 361 I CB 1.115 39.269 38.000 0.256 0.000 2.099 361 I HN -0.148 nan 8.210 nan 0.000 0.624 362 P HA 0.003 nan 4.420 nan 0.000 0.256 362 P C -0.691 176.595 177.300 -0.023 0.000 1.189 362 P CA 0.667 63.777 63.100 0.017 0.000 0.808 362 P CB 0.294 32.004 31.700 0.015 0.000 0.793 363 D N 2.445 122.806 120.400 -0.066 0.000 2.457 363 D HA 0.426 5.065 4.640 -0.002 0.000 0.240 363 D C -1.012 175.214 176.300 -0.123 0.000 1.041 363 D CA -0.363 53.560 54.000 -0.128 0.000 0.861 363 D CB 1.227 41.877 40.800 -0.249 0.000 1.394 363 D HN 0.230 nan 8.370 nan 0.000 0.473 364 Q N 1.917 121.645 119.800 -0.119 0.000 2.426 364 Q HA 0.271 4.610 4.340 -0.002 0.000 0.278 364 Q C -1.423 174.520 176.000 -0.096 0.000 1.007 364 Q CA -0.898 54.855 55.803 -0.084 0.000 0.850 364 Q CB 1.010 29.727 28.738 -0.035 0.000 1.427 364 Q HN 0.391 nan 8.270 nan 0.000 0.391 365 D N 2.508 122.864 120.400 -0.074 0.000 2.752 365 D HA -0.047 4.592 4.640 -0.002 0.000 0.225 365 D C -0.329 175.890 176.300 -0.135 0.000 1.104 365 D CA 0.919 54.840 54.000 -0.132 0.000 0.832 365 D CB 0.597 41.442 40.800 0.074 0.000 1.161 365 D HN 0.291 nan 8.370 nan 0.000 0.505 366 R N 1.692 122.040 120.500 -0.255 0.000 2.407 366 R HA 0.497 4.836 4.340 -0.002 0.000 0.303 366 R C -0.506 175.717 176.300 -0.128 0.000 0.981 366 R CA -0.678 55.343 56.100 -0.132 0.000 0.905 366 R CB 1.047 31.298 30.300 -0.082 0.000 1.099 366 R HN 0.249 nan 8.270 nan 0.000 0.459 367 F N 1.389 121.393 119.950 0.090 0.000 2.444 367 F HA 0.368 4.894 4.527 -0.002 0.000 0.342 367 F C -0.438 175.445 175.800 0.137 0.000 1.121 367 F CA -0.652 57.494 58.000 0.244 0.000 0.997 367 F CB 1.072 40.177 39.000 0.174 0.000 1.130 367 F HN 0.336 nan 8.300 nan 0.000 0.454 368 W N 4.787 126.211 121.300 0.208 0.000 2.496 368 W HA 0.667 5.325 4.660 -0.002 0.000 0.327 368 W C -1.052 175.535 176.519 0.113 0.000 1.086 368 W CA -0.808 56.603 57.345 0.110 0.000 1.222 368 W CB 1.513 31.027 29.460 0.089 0.000 1.304 368 W HN 0.170 nan 8.180 nan 0.000 0.547 369 L N 3.697 125.072 121.223 0.253 0.000 2.529 369 L HA 0.592 4.931 4.340 -0.002 0.000 0.260 369 L C -0.840 176.146 176.870 0.194 0.000 0.997 369 L CA -0.260 54.699 54.840 0.198 0.000 0.885 369 L CB 0.545 42.692 42.059 0.147 0.000 1.185 369 L HN 0.283 nan 8.230 nan 0.000 0.442 370 S N 2.331 118.148 115.700 0.196 0.000 2.704 370 S HA 1.063 5.532 4.470 -0.002 0.000 0.296 370 S C -0.994 173.675 174.600 0.115 0.000 1.138 370 S CA -0.292 58.008 58.200 0.166 0.000 0.875 370 S CB 2.063 65.371 63.200 0.181 0.000 1.151 370 S HN 1.039 nan 8.310 nan 0.000 0.500 371 A N -0.095 122.782 122.820 0.096 0.000 2.585 371 A HA 0.790 5.109 4.320 -0.002 0.000 0.299 371 A C -0.486 177.125 177.584 0.045 0.000 1.047 371 A CA -0.132 51.950 52.037 0.075 0.000 0.723 371 A CB 0.769 19.833 19.000 0.106 0.000 1.275 371 A HN 1.329 nan 8.150 nan 0.000 0.408 372 G N -0.457 108.340 108.800 -0.005 0.000 2.749 372 G HA2 0.980 4.939 3.960 -0.002 0.000 0.300 372 G HA3 0.980 4.939 3.960 -0.002 0.000 0.300 372 G C -0.481 174.310 174.900 -0.182 0.000 1.352 372 G CA 0.379 45.435 45.100 -0.073 0.000 0.789 372 G HN 1.949 nan 8.290 nan 0.000 0.509 373 T N -3.496 110.901 114.554 -0.261 0.000 2.838 373 T HA 0.766 5.115 4.350 -0.002 0.000 0.292 373 T C -1.004 173.512 174.700 -0.307 0.000 1.113 373 T CA -0.713 61.123 62.100 -0.440 0.000 1.008 373 T CB 2.069 70.613 68.868 -0.540 0.000 1.259 373 T HN 0.658 nan 8.240 nan 0.000 0.520 374 T N 1.893 116.262 114.554 -0.307 0.000 3.187 374 T HA 0.307 4.656 4.350 -0.002 0.000 0.328 374 T C -1.854 172.654 174.700 -0.319 0.000 0.951 374 T CA -0.472 61.461 62.100 -0.279 0.000 1.049 374 T CB 0.133 68.846 68.868 -0.258 0.000 1.015 374 T HN 0.638 nan 8.240 nan 0.000 0.461 375 Y N 3.781 123.779 120.300 -0.503 0.000 2.452 375 Y HA 0.590 5.139 4.550 -0.002 0.000 0.348 375 Y C 0.295 175.946 175.900 -0.415 0.000 0.985 375 Y CA -0.858 56.823 58.100 -0.697 0.000 1.214 375 Y CB 0.240 38.222 38.460 -0.796 0.000 1.136 375 Y HN 0.732 nan 8.280 nan 0.000 0.523 376 A N 6.701 129.030 122.820 -0.818 0.000 2.363 376 A HA 0.265 4.584 4.320 -0.002 0.000 0.270 376 A C 0.199 177.534 177.584 -0.416 0.000 1.121 376 A CA -0.374 51.362 52.037 -0.501 0.000 0.800 376 A CB 0.018 18.809 19.000 -0.348 0.000 1.052 376 A HN 1.022 nan 8.150 nan 0.000 0.493 377 F N 0.543 120.339 119.950 -0.256 0.000 2.317 377 F HA 0.031 4.557 4.527 -0.002 0.000 0.290 377 F C 0.730 176.489 175.800 -0.069 0.000 1.075 377 F CA 0.670 58.620 58.000 -0.084 0.000 1.380 377 F CB 0.324 39.350 39.000 0.044 0.000 1.093 377 F HN 0.797 nan 8.300 nan 0.000 0.524 378 N N -1.172 117.620 118.700 0.154 0.000 2.968 378 N HA 0.096 4.835 4.740 -0.002 0.000 0.192 378 N C -0.361 175.191 175.510 0.070 0.000 1.357 378 N CA -0.421 52.685 53.050 0.094 0.000 1.069 378 N CB -0.399 38.164 38.487 0.127 0.000 1.596 378 N HN 0.055 nan 8.380 nan 0.000 0.588 379 K N -1.838 118.575 120.400 0.020 0.000 3.548 379 K HA -0.316 4.003 4.320 -0.002 0.000 0.303 379 K C -0.176 176.442 176.600 0.030 0.000 1.234 379 K CA 2.230 58.523 56.287 0.011 0.000 1.024 379 K CB -0.835 31.673 32.500 0.013 0.000 1.306 379 K HN 0.422 nan 8.250 nan 0.000 0.423 380 D N -0.980 119.471 120.400 0.084 0.000 2.725 380 D HA 0.234 4.873 4.640 -0.002 0.000 0.269 380 D C 0.523 176.932 176.300 0.181 0.000 1.018 380 D CA 1.149 55.223 54.000 0.124 0.000 0.956 380 D CB 0.288 41.233 40.800 0.243 0.000 1.141 380 D HN 0.345 nan 8.370 nan 0.000 0.478 381 A N -0.333 122.617 122.820 0.217 0.000 2.344 381 A HA 0.828 5.147 4.320 -0.002 0.000 0.307 381 A C -0.124 177.360 177.584 -0.167 0.000 1.151 381 A CA -0.034 52.066 52.037 0.105 0.000 0.842 381 A CB 1.548 20.641 19.000 0.155 0.000 1.350 381 A HN 0.194 nan 8.150 nan 0.000 0.459 382 S N -1.907 113.555 115.700 -0.397 0.000 2.761 382 S HA 0.703 5.172 4.470 -0.002 0.000 0.290 382 S C -1.417 172.760 174.600 -0.705 0.000 1.222 382 S CA 0.041 57.852 58.200 -0.648 0.000 0.954 382 S CB 0.810 63.780 63.200 -0.384 0.000 1.281 382 S HN 2.201 nan 8.310 nan 0.000 0.527 383 V N 1.099 120.661 119.914 -0.587 0.000 2.789 383 V HA 0.565 4.684 4.120 -0.002 0.000 0.300 383 V C -2.348 173.468 176.094 -0.463 0.000 1.184 383 V CA -0.453 61.480 62.300 -0.612 0.000 0.930 383 V CB 1.908 33.378 31.823 -0.588 0.000 1.041 383 V HN 0.942 nan 8.190 nan 0.000 0.430 384 D N 4.924 125.032 120.400 -0.486 0.000 2.256 384 D HA 0.709 5.348 4.640 -0.002 0.000 0.240 384 D C -0.788 175.283 176.300 -0.381 0.000 1.062 384 D CA 0.032 53.805 54.000 -0.377 0.000 0.832 384 D CB 2.157 42.755 40.800 -0.338 0.000 1.135 384 D HN 0.414 nan 8.370 nan 0.000 0.484 385 V N 1.060 120.789 119.914 -0.308 0.000 2.711 385 V HA 0.810 4.929 4.120 -0.002 0.000 0.304 385 V C 0.228 176.190 176.094 -0.220 0.000 1.097 385 V CA -0.763 61.350 62.300 -0.311 0.000 0.906 385 V CB 2.151 33.824 31.823 -0.250 0.000 1.015 385 V HN 0.658 nan 8.190 nan 0.000 0.427 386 G N 2.621 111.290 108.800 -0.219 0.000 2.690 386 G HA2 0.747 4.706 3.960 -0.002 0.000 0.293 386 G HA3 0.747 4.706 3.960 -0.002 0.000 0.293 386 G C -1.649 173.241 174.900 -0.018 0.000 1.399 386 G CA -0.588 44.453 45.100 -0.099 0.000 0.890 386 G HN 0.617 nan 8.290 nan 0.000 0.485 387 V N -0.061 119.908 119.914 0.092 0.000 2.815 387 V HA 0.861 4.980 4.120 -0.002 0.000 0.314 387 V C 0.049 176.277 176.094 0.223 0.000 1.064 387 V CA -0.798 61.629 62.300 0.212 0.000 0.952 387 V CB 1.827 33.825 31.823 0.291 0.000 1.020 387 V HN 0.790 nan 8.190 nan 0.000 0.439 388 S N 1.236 117.102 115.700 0.277 0.000 2.540 388 S HA 0.678 5.147 4.470 -0.002 0.000 0.275 388 S C -1.784 172.902 174.600 0.143 0.000 1.123 388 S CA -0.468 57.859 58.200 0.212 0.000 0.907 388 S CB 1.724 65.057 63.200 0.222 0.000 1.081 388 S HN 0.705 nan 8.310 nan 0.000 0.476 389 Y N 2.798 122.977 120.300 -0.201 0.000 2.338 389 Y HA 0.658 5.207 4.550 -0.002 0.000 0.333 389 Y C -1.207 174.442 175.900 -0.419 0.000 0.968 389 Y CA -1.022 56.750 58.100 -0.545 0.000 1.123 389 Y CB 0.962 38.939 38.460 -0.805 0.000 1.165 389 Y HN 0.626 nan 8.280 nan 0.000 0.452 390 M N 7.904 126.995 119.600 -0.849 0.000 2.181 390 M HA 0.303 4.782 4.480 -0.002 0.000 0.323 390 M C -1.262 174.614 176.300 -0.708 0.000 1.004 390 M CA -0.647 54.208 55.300 -0.742 0.000 0.941 390 M CB 1.432 33.561 32.600 -0.784 0.000 1.579 390 M HN 0.748 nan 8.290 nan 0.000 0.427 391 H N 1.177 119.837 119.070 -0.683 0.000 2.690 391 H HA 0.893 5.448 4.556 -0.002 0.000 0.368 391 H C -1.433 173.820 175.328 -0.125 0.000 1.150 391 H CA -1.012 54.757 56.048 -0.465 0.000 1.174 391 H CB 1.736 31.176 29.762 -0.538 0.000 1.684 391 H HN 0.768 nan 8.280 nan 0.000 0.538 392 G N 1.832 110.474 108.800 -0.264 0.000 2.659 392 G HA2 0.221 4.180 3.960 -0.002 0.000 0.296 392 G HA3 0.221 4.180 3.960 -0.002 0.000 0.296 392 G C -1.089 173.737 174.900 -0.124 0.000 1.369 392 G CA -0.813 44.190 45.100 -0.161 0.000 0.937 392 G HN 0.522 nan 8.290 nan 0.000 0.485 393 Q N 1.017 120.782 119.800 -0.059 0.000 2.244 393 Q HA 0.124 4.463 4.340 -0.002 0.000 0.278 393 Q C 0.505 176.504 176.000 -0.001 0.000 1.093 393 Q CA 0.284 56.068 55.803 -0.031 0.000 0.916 393 Q CB 0.756 29.498 28.738 0.007 0.000 1.159 393 Q HN 0.460 nan 8.270 nan 0.000 0.384 394 S N 2.090 117.791 115.700 0.001 0.000 2.546 394 S HA 0.159 4.628 4.470 -0.002 0.000 0.290 394 S C 0.375 174.993 174.600 0.030 0.000 1.262 394 S CA -0.494 57.717 58.200 0.019 0.000 1.083 394 S CB 0.072 63.289 63.200 0.028 0.000 0.859 394 S HN 0.442 nan 8.310 nan 0.000 0.495 395 V N 1.232 121.167 119.914 0.035 0.000 2.919 395 V HA 0.660 4.779 4.120 -0.002 0.000 0.316 395 V C -0.345 175.788 176.094 0.065 0.000 1.077 395 V CA -1.402 60.923 62.300 0.043 0.000 0.977 395 V CB 1.399 33.240 31.823 0.031 0.000 1.039 395 V HN 0.508 nan 8.190 nan 0.000 0.441 396 K N 2.548 122.989 120.400 0.069 0.000 2.258 396 K HA 0.634 4.953 4.320 -0.002 0.000 0.264 396 K C -0.636 176.031 176.600 0.111 0.000 1.007 396 K CA -0.081 56.262 56.287 0.092 0.000 0.941 396 K CB 1.249 33.793 32.500 0.074 0.000 0.966 396 K HN 0.758 nan 8.250 nan 0.000 0.480 397 I N 1.447 122.114 120.570 0.163 0.000 2.769 397 I HA 0.198 4.367 4.170 -0.002 0.000 0.298 397 I C -0.551 175.700 176.117 0.223 0.000 1.128 397 I CA -0.765 60.655 61.300 0.200 0.000 1.031 397 I CB 2.223 40.380 38.000 0.262 0.000 1.235 397 I HN 0.380 nan 8.210 nan 0.000 0.423 398 N N 4.580 123.397 118.700 0.195 0.000 2.690 398 N HA 0.319 5.058 4.740 -0.002 0.000 0.255 398 N C -1.175 174.448 175.510 0.188 0.000 1.195 398 N CA -0.349 52.798 53.050 0.161 0.000 0.790 398 N CB 1.866 40.408 38.487 0.092 0.000 1.216 398 N HN 0.617 nan 8.380 nan 0.000 0.528 399 E N -0.252 120.117 120.200 0.283 0.000 2.232 399 E HA 0.599 4.948 4.350 -0.002 0.000 0.264 399 E C 0.975 177.741 176.600 0.277 0.000 0.973 399 E CA -0.755 55.811 56.400 0.277 0.000 0.849 399 E CB 1.610 31.517 29.700 0.344 0.000 1.198 399 E HN 0.451 nan 8.360 nan 0.000 0.407 400 G N 2.240 111.181 108.800 0.235 0.000 2.572 400 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.547 400 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.547 400 G C -1.403 173.563 174.900 0.110 0.000 1.354 400 G CA 0.473 45.702 45.100 0.215 0.000 0.935 400 G HN 0.608 nan 8.290 nan 0.000 0.528 401 P HA 0.230 nan 4.420 nan 0.000 0.261 401 P C -0.708 176.318 177.300 -0.458 0.000 1.352 401 P CA 0.227 63.154 63.100 -0.288 0.000 0.891 401 P CB 0.058 31.513 31.700 -0.408 0.000 1.383 402 Y N 0.016 120.213 120.300 -0.170 0.000 2.361 402 Y HA 0.442 4.991 4.550 -0.002 0.000 0.332 402 Y C 1.007 176.591 175.900 -0.527 0.000 1.101 402 Y CA -0.725 57.108 58.100 -0.445 0.000 1.137 402 Y CB 1.233 39.245 38.460 -0.747 0.000 1.207 402 Y HN -0.187 nan 8.280 nan 0.000 0.463 403 Q N 3.336 122.900 119.800 -0.394 0.000 2.431 403 Q HA 0.385 4.724 4.340 -0.002 0.000 0.249 403 Q C -1.318 174.523 176.000 -0.265 0.000 1.025 403 Q CA -0.352 55.311 55.803 -0.233 0.000 0.835 403 Q CB 0.792 29.464 28.738 -0.109 0.000 1.207 403 Q HN 0.608 nan 8.270 nan 0.000 0.490 404 F N 0.599 120.622 119.950 0.122 0.000 2.403 404 F HA 0.498 5.024 4.527 -0.002 0.000 0.326 404 F C 0.529 176.389 175.800 0.100 0.000 1.099 404 F CA -0.791 57.283 58.000 0.124 0.000 1.036 404 F CB 1.182 40.268 39.000 0.143 0.000 1.336 404 F HN 0.302 nan 8.300 nan 0.000 0.497 405 E N 0.139 120.547 120.200 0.347 0.000 2.311 405 E HA 0.332 4.681 4.350 -0.002 0.000 0.281 405 E C -1.767 174.936 176.600 0.171 0.000 0.905 405 E CA -0.412 56.108 56.400 0.200 0.000 0.778 405 E CB 1.897 31.686 29.700 0.148 0.000 1.240 405 E HN 0.475 nan 8.360 nan 0.000 0.410 406 S N 3.480 119.251 115.700 0.119 0.000 2.521 406 S HA 0.416 4.885 4.470 -0.002 0.000 0.295 406 S C -1.346 173.282 174.600 0.046 0.000 1.098 406 S CA -0.728 57.519 58.200 0.078 0.000 0.999 406 S CB 0.981 64.218 63.200 0.062 0.000 1.034 406 S HN 0.455 nan 8.310 nan 0.000 0.483 407 E N 2.788 123.007 120.200 0.031 0.000 2.176 407 E HA 0.607 4.956 4.350 -0.002 0.000 0.267 407 E C -0.030 176.568 176.600 -0.003 0.000 0.893 407 E CA -1.270 55.141 56.400 0.017 0.000 0.761 407 E CB 1.523 31.240 29.700 0.029 0.000 1.133 407 E HN 0.559 nan 8.360 nan 0.000 0.409 408 G N 2.419 111.208 108.800 -0.018 0.000 2.379 408 G HA2 0.528 4.487 3.960 -0.002 0.000 0.327 408 G HA3 0.528 4.487 3.960 -0.002 0.000 0.327 408 G C -0.979 173.889 174.900 -0.053 0.000 1.145 408 G CA -0.628 44.448 45.100 -0.041 0.000 0.905 408 G HN 0.449 nan 8.290 nan 0.000 0.466 409 K N 0.009 120.374 120.400 -0.059 0.000 2.589 409 K HA 0.642 4.961 4.320 -0.002 0.000 0.265 409 K C -1.427 175.131 176.600 -0.070 0.000 0.935 409 K CA -0.527 55.715 56.287 -0.074 0.000 0.850 409 K CB 1.958 34.475 32.500 0.029 0.000 1.372 409 K HN 1.213 nan 8.250 nan 0.000 0.420 410 A N 2.586 125.313 122.820 -0.155 0.000 2.590 410 A HA 0.605 4.924 4.320 -0.002 0.000 0.296 410 A C -2.387 175.143 177.584 -0.091 0.000 1.050 410 A CA -0.814 51.185 52.037 -0.064 0.000 0.697 410 A CB 0.527 19.466 19.000 -0.101 0.000 1.277 410 A HN 0.565 nan 8.150 nan 0.000 0.411 411 W N 0.642 121.970 121.300 0.048 0.000 2.647 411 W HA 0.768 5.427 4.660 -0.002 0.000 0.353 411 W C -0.379 176.164 176.519 0.040 0.000 1.080 411 W CA -0.582 56.819 57.345 0.093 0.000 1.208 411 W CB 1.671 31.201 29.460 0.117 0.000 1.396 411 W HN 0.579 nan 8.180 nan 0.000 0.573 412 L N 2.478 123.926 121.223 0.375 0.000 2.408 412 L HA 0.528 4.867 4.340 -0.002 0.000 0.268 412 L C -1.330 175.763 176.870 0.372 0.000 0.986 412 L CA -1.039 53.970 54.840 0.282 0.000 0.820 412 L CB 1.819 43.994 42.059 0.192 0.000 1.303 412 L HN 0.265 nan 8.230 nan 0.000 0.411 413 F N 1.560 121.641 119.950 0.218 0.000 2.477 413 F HA 0.799 5.325 4.527 -0.002 0.000 0.335 413 F C 0.092 175.962 175.800 0.117 0.000 1.130 413 F CA -0.486 57.628 58.000 0.189 0.000 0.948 413 F CB 1.743 40.893 39.000 0.251 0.000 1.154 413 F HN 0.357 nan 8.300 nan 0.000 0.439 414 G N 2.940 111.377 108.800 -0.606 0.000 2.495 414 G HA2 0.614 4.573 3.960 -0.002 0.000 0.318 414 G HA3 0.614 4.573 3.960 -0.002 0.000 0.318 414 G C -1.662 172.783 174.900 -0.757 0.000 1.257 414 G CA -0.845 43.928 45.100 -0.546 0.000 0.962 414 G HN 0.663 nan 8.290 nan 0.000 0.483 415 T N 0.674 114.894 114.554 -0.556 0.000 3.109 415 T HA 0.459 4.808 4.350 -0.002 0.000 0.311 415 T C -0.704 173.760 174.700 -0.393 0.000 1.011 415 T CA -0.777 61.028 62.100 -0.490 0.000 1.026 415 T CB 1.375 70.020 68.868 -0.371 0.000 1.047 415 T HN 0.541 nan 8.240 nan 0.000 0.448 416 N N 1.271 119.674 118.700 -0.496 0.000 2.242 416 N HA 0.679 5.418 4.740 -0.002 0.000 0.292 416 N C -1.663 173.472 175.510 -0.625 0.000 1.125 416 N CA -0.773 52.034 53.050 -0.405 0.000 0.783 416 N CB 1.998 40.307 38.487 -0.298 0.000 1.558 416 N HN 0.371 nan 8.380 nan 0.000 0.472 417 F N 1.278 121.094 119.950 -0.222 0.000 2.520 417 F HA 0.478 5.004 4.527 -0.002 0.000 0.322 417 F C -0.202 175.392 175.800 -0.343 0.000 1.103 417 F CA -0.857 56.979 58.000 -0.275 0.000 0.926 417 F CB 1.526 40.387 39.000 -0.231 0.000 1.154 417 F HN 0.363 nan 8.300 nan 0.000 0.453 418 N N 2.079 120.682 118.700 -0.161 0.000 2.287 418 N HA 0.300 5.039 4.740 -0.002 0.000 0.289 418 N C -2.046 173.433 175.510 -0.052 0.000 1.066 418 N CA -0.614 52.307 53.050 -0.214 0.000 0.841 418 N CB 2.248 40.613 38.487 -0.202 0.000 1.599 418 N HN 0.513 nan 8.380 nan 0.000 0.476 419 Y N 0.879 121.058 120.300 -0.201 0.000 2.598 419 Y HA 0.807 5.356 4.550 -0.002 0.000 0.340 419 Y C -1.095 174.830 175.900 0.041 0.000 1.038 419 Y CA -1.041 57.049 58.100 -0.017 0.000 1.100 419 Y CB 1.771 40.288 38.460 0.096 0.000 1.281 419 Y HN 0.872 nan 8.280 nan 0.000 0.488 420 A N 3.058 125.676 122.820 -0.337 0.000 2.435 420 A HA 0.831 5.150 4.320 -0.002 0.000 0.296 420 A C -1.677 175.874 177.584 -0.056 0.000 1.147 420 A CA -0.686 51.213 52.037 -0.229 0.000 0.775 420 A CB 0.979 19.916 19.000 -0.104 0.000 1.340 420 A HN 0.716 nan 8.150 nan 0.000 0.427 421 F N 0.000 119.774 119.950 -0.294 0.000 2.286 421 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 421 F CA 0.000 57.876 58.000 -0.207 0.000 1.383 421 F CB 0.000 38.954 39.000 -0.077 0.000 1.145 421 F HN 0.000 nan 8.300 nan 0.000 0.574