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 2x0g_1_A DATA FIRST_RESID 3 DATA SEQUENCE VFRQENVDDY YDTGEELGSG QFAVVKKCRE KSTGLQYAAK FIKKRRTKSS DATA SEQUENCE RRGVSREDIE REVSILKEIQ HPNVITLHEV YENKTDVILI LELVAGGELF DATA SEQUENCE DFLAEKESLT EEEATEFLKQ ILNGVYYLHS LQIAHFDLKP ENIMLLDRNV DATA SEQUENCE PKPRIKIIDF GLAHKIDFGN EFKNIFGTPE FVAPEIVNYE PLGLEADMWS DATA SEQUENCE IGVITYILLS GASPFLGDTK QETLANVSAV NYEFEDEYFS NTSALAKDFI DATA SEQUENCE RRLLVKDPKK RMTIQDSLQH PWIKPKDTQQ ALSRKASAVN MEKFKKFAAR DATA SEQUENCE KKWKQSVRLI SLCQRLSR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.206 176.094 0.187 0.000 1.182 3 V CA 0.000 62.328 62.300 0.047 0.000 1.235 3 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 4 F N 2.096 121.973 119.950 -0.122 0.000 2.472 4 F HA 0.521 5.021 4.527 -0.046 0.000 0.364 4 F C 1.099 176.798 175.800 -0.169 0.000 1.090 4 F CA -0.639 57.276 58.000 -0.142 0.000 1.188 4 F CB 0.021 38.969 39.000 -0.086 0.000 1.105 4 F HN 0.266 nan 8.300 nan 0.000 0.536 5 R N 2.957 123.370 120.500 -0.145 0.000 2.442 5 R HA 0.111 4.423 4.340 -0.046 0.000 0.291 5 R C 0.644 176.913 176.300 -0.051 0.000 1.069 5 R CA -0.122 55.843 56.100 -0.225 0.000 1.022 5 R CB 0.593 30.519 30.300 -0.623 0.000 0.976 5 R HN 0.694 nan 8.270 nan 0.000 0.443 6 Q N 1.207 121.026 119.800 0.032 0.000 2.319 6 Q HA 0.022 4.334 4.340 -0.046 0.000 0.202 6 Q C -0.308 175.787 176.000 0.159 0.000 0.896 6 Q CA 0.215 56.078 55.803 0.101 0.000 0.942 6 Q CB 0.638 29.418 28.738 0.069 0.000 1.083 6 Q HN 0.569 nan 8.270 nan 0.000 0.510 7 E N 1.024 121.354 120.200 0.217 0.000 2.369 7 E HA 0.047 4.369 4.350 -0.046 0.000 0.255 7 E C -0.181 176.635 176.600 0.361 0.000 1.172 7 E CA -0.481 56.096 56.400 0.295 0.000 0.932 7 E CB 0.420 30.360 29.700 0.399 0.000 1.040 7 E HN -0.053 nan 8.360 nan 0.000 0.454 8 N N 1.089 119.943 118.700 0.257 0.000 2.420 8 N HA -0.057 4.655 4.740 -0.046 0.000 0.262 8 N C 0.471 176.065 175.510 0.140 0.000 1.144 8 N CA 0.133 53.283 53.050 0.166 0.000 0.952 8 N CB 1.267 39.808 38.487 0.089 0.000 1.081 8 N HN 0.340 nan 8.380 nan 0.000 0.480 9 V N 3.565 123.440 119.914 -0.064 0.000 2.453 9 V HA -0.220 3.872 4.120 -0.046 0.000 0.252 9 V C 1.038 177.134 176.094 0.003 0.000 1.068 9 V CA 1.977 64.053 62.300 -0.374 0.000 1.070 9 V CB -0.284 31.159 31.823 -0.634 0.000 0.664 9 V HN 0.648 nan 8.190 nan 0.000 0.461 10 D N -0.231 120.186 120.400 0.028 0.000 2.264 10 D HA -0.120 4.493 4.640 -0.046 0.000 0.208 10 D C 1.739 178.035 176.300 -0.007 0.000 0.966 10 D CA 1.117 55.145 54.000 0.047 0.000 0.864 10 D CB -0.276 40.547 40.800 0.038 0.000 0.933 10 D HN 0.516 nan 8.370 nan 0.000 0.499 11 D N -0.456 119.900 120.400 -0.074 0.000 2.178 11 D HA -0.145 4.467 4.640 -0.046 0.000 0.201 11 D C 1.295 177.335 176.300 -0.434 0.000 0.980 11 D CA 0.972 54.799 54.000 -0.288 0.000 0.842 11 D CB -0.084 40.428 40.800 -0.480 0.000 0.948 11 D HN 0.390 nan 8.370 nan 0.000 0.472 12 Y N -2.174 118.128 120.300 0.002 0.000 2.444 12 Y HA 0.222 4.744 4.550 -0.046 0.000 0.252 12 Y C -0.115 175.550 175.900 -0.392 0.000 1.091 12 Y CA -0.176 57.843 58.100 -0.135 0.000 1.276 12 Y CB 0.514 38.940 38.460 -0.058 0.000 1.170 12 Y HN -0.157 nan 8.280 nan 0.000 0.517 13 Y N 0.329 120.673 120.300 0.073 0.000 2.477 13 Y HA 0.352 4.874 4.550 -0.047 0.000 0.347 13 Y C -0.474 175.447 175.900 0.035 0.000 0.981 13 Y CA -1.807 56.327 58.100 0.057 0.000 1.033 13 Y CB 1.224 39.701 38.460 0.027 0.000 1.245 13 Y HN -0.152 nan 8.280 nan 0.000 0.455 14 D N 1.664 122.173 120.400 0.180 0.000 2.255 14 D HA 0.246 4.859 4.640 -0.046 0.000 0.249 14 D C -0.244 176.154 176.300 0.163 0.000 1.078 14 D CA -0.010 54.066 54.000 0.128 0.000 0.896 14 D CB 1.574 42.423 40.800 0.082 0.000 1.194 14 D HN 0.559 nan 8.370 nan 0.000 0.429 15 T N -1.189 113.439 114.554 0.123 0.000 2.823 15 T HA 0.678 5.000 4.350 -0.046 0.000 0.279 15 T C 0.471 175.219 174.700 0.081 0.000 0.998 15 T CA -0.886 61.287 62.100 0.122 0.000 0.994 15 T CB 2.046 70.988 68.868 0.123 0.000 0.960 15 T HN 0.306 nan 8.240 nan 0.000 0.448 16 G N 1.689 110.536 108.800 0.078 0.000 3.099 16 G HA2 0.578 4.511 3.960 -0.046 0.000 0.151 16 G HA3 0.578 4.511 3.960 -0.046 0.000 0.151 16 G C -0.166 174.755 174.900 0.035 0.000 1.265 16 G CA -0.707 44.424 45.100 0.052 0.000 0.981 16 G HN 0.945 nan 8.290 nan 0.000 0.601 17 E N 0.742 120.960 120.200 0.029 0.000 2.374 17 E HA 0.146 4.468 4.350 -0.046 0.000 0.260 17 E C -0.667 175.946 176.600 0.022 0.000 1.101 17 E CA -0.342 56.069 56.400 0.017 0.000 0.907 17 E CB 1.358 31.065 29.700 0.012 0.000 1.014 17 E HN 0.431 nan 8.360 nan 0.000 0.427 18 E N 2.082 122.288 120.200 0.010 0.000 2.223 18 E HA 0.105 4.427 4.350 -0.046 0.000 0.282 18 E C 0.321 176.930 176.600 0.016 0.000 1.046 18 E CA -0.206 56.201 56.400 0.011 0.000 0.857 18 E CB 0.472 30.167 29.700 -0.008 0.000 1.055 18 E HN 0.562 nan 8.360 nan 0.000 0.409 19 L N 3.407 124.647 121.223 0.029 0.000 2.513 19 L HA 0.362 4.675 4.340 -0.046 0.000 0.222 19 L C 0.960 177.842 176.870 0.020 0.000 1.096 19 L CA 0.199 55.054 54.840 0.025 0.000 0.857 19 L CB 0.488 42.568 42.059 0.035 0.000 1.026 19 L HN 0.565 nan 8.230 nan 0.000 0.469 20 G N -1.200 107.614 108.800 0.024 0.000 2.667 20 G HA2 0.353 4.285 3.960 -0.046 0.000 0.294 20 G HA3 0.353 4.285 3.960 -0.046 0.000 0.294 20 G C -1.388 173.524 174.900 0.019 0.000 1.467 20 G CA -0.227 44.884 45.100 0.019 0.000 0.852 20 G HN -0.261 nan 8.290 nan 0.000 0.521 21 S N 0.358 116.061 115.700 0.006 0.000 2.204 21 S HA 0.593 5.035 4.470 -0.046 0.000 0.147 21 S C 0.836 175.429 174.600 -0.013 0.000 1.711 21 S CA 0.318 58.517 58.200 -0.003 0.000 1.274 21 S CB -0.391 62.800 63.200 -0.015 0.000 1.257 21 S HN 1.366 nan 8.310 nan 0.000 0.404 22 G N 1.296 110.097 108.800 0.000 0.000 2.570 22 G HA2 0.167 4.099 3.960 -0.046 0.000 0.276 22 G HA3 0.167 4.099 3.960 -0.046 0.000 0.276 22 G C 0.516 175.375 174.900 -0.068 0.000 1.346 22 G CA -0.127 44.963 45.100 -0.016 0.000 1.034 22 G HN 0.646 nan 8.290 nan 0.000 0.512 23 Q N -1.508 118.223 119.800 -0.116 0.000 2.049 23 Q HA 0.060 4.372 4.340 -0.046 0.000 0.198 23 Q C 0.711 176.381 176.000 -0.551 0.000 0.971 23 Q CA 1.217 56.824 55.803 -0.326 0.000 0.833 23 Q CB -0.052 28.495 28.738 -0.318 0.000 0.896 23 Q HN 0.497 nan 8.270 nan 0.000 0.434 24 F N -0.347 119.624 119.950 0.035 0.000 2.841 24 F HA 0.549 5.049 4.527 -0.046 0.000 0.358 24 F C -0.342 175.488 175.800 0.050 0.000 1.261 24 F CA -0.621 57.402 58.000 0.039 0.000 1.233 24 F CB 1.526 40.550 39.000 0.039 0.000 1.008 24 F HN 0.029 nan 8.300 nan 0.000 0.507 25 A N 0.383 123.295 122.820 0.153 0.000 2.572 25 A HA 0.801 5.093 4.320 -0.046 0.000 0.295 25 A C -1.851 175.796 177.584 0.105 0.000 1.072 25 A CA -0.777 51.346 52.037 0.143 0.000 0.691 25 A CB 1.977 21.053 19.000 0.126 0.000 1.291 25 A HN 0.016 nan 8.150 nan 0.000 0.404 26 V N 1.689 121.687 119.914 0.140 0.000 2.735 26 V HA 0.760 4.852 4.120 -0.046 0.000 0.310 26 V C -1.238 174.970 176.094 0.191 0.000 1.061 26 V CA -0.472 61.891 62.300 0.105 0.000 0.913 26 V CB 1.996 33.829 31.823 0.016 0.000 1.005 26 V HN 0.938 nan 8.190 nan 0.000 0.428 27 V N 6.517 126.511 119.914 0.134 0.000 2.495 27 V HA 0.614 4.706 4.120 -0.046 0.000 0.298 27 V C -0.178 175.997 176.094 0.135 0.000 1.031 27 V CA -0.734 61.657 62.300 0.153 0.000 0.871 27 V CB 1.709 33.587 31.823 0.093 0.000 0.988 27 V HN 0.936 nan 8.190 nan 0.000 0.432 28 K N 2.623 123.137 120.400 0.189 0.000 2.385 28 K HA 0.537 4.829 4.320 -0.046 0.000 0.248 28 K C -0.710 175.964 176.600 0.123 0.000 0.955 28 K CA -0.979 55.393 56.287 0.141 0.000 0.816 28 K CB 2.747 35.346 32.500 0.166 0.000 1.250 28 K HN 0.527 nan 8.250 nan 0.000 0.434 29 K N 1.538 121.992 120.400 0.089 0.000 2.270 29 K HA 0.248 4.540 4.320 -0.046 0.000 0.276 29 K C -0.557 176.109 176.600 0.109 0.000 1.023 29 K CA -0.382 55.955 56.287 0.083 0.000 0.955 29 K CB 0.433 32.966 32.500 0.055 0.000 0.975 29 K HN 0.789 nan 8.250 nan 0.000 0.471 30 C N 1.611 120.992 119.300 0.135 0.000 3.080 30 C HA 0.743 5.176 4.460 -0.046 0.000 0.307 30 C C -1.049 174.092 174.990 0.251 0.000 1.311 30 C CA -1.254 57.879 59.018 0.191 0.000 1.533 30 C CB 1.472 29.314 27.740 0.170 0.000 1.970 30 C HN 1.046 nan 8.230 nan 0.000 0.467 31 R N 1.028 121.701 120.500 0.287 0.000 2.532 31 R HA 0.464 4.776 4.340 -0.046 0.000 0.297 31 R C -0.715 175.726 176.300 0.234 0.000 0.984 31 R CA -0.044 56.197 56.100 0.234 0.000 0.884 31 R CB 1.416 31.782 30.300 0.109 0.000 1.182 31 R HN 0.986 nan 8.270 nan 0.000 0.442 32 E N 3.605 123.912 120.200 0.178 0.000 2.299 32 E HA 0.014 4.336 4.350 -0.046 0.000 0.272 32 E C 0.132 176.671 176.600 -0.102 0.000 1.043 32 E CA 0.028 56.300 56.400 -0.213 0.000 0.895 32 E CB 0.973 30.641 29.700 -0.054 0.000 1.011 32 E HN 0.554 nan 8.360 nan 0.000 0.432 33 K N 1.889 122.204 120.400 -0.142 0.000 2.057 33 K HA -0.140 4.152 4.320 -0.046 0.000 0.206 33 K C 2.146 178.729 176.600 -0.028 0.000 1.050 33 K CA 1.577 57.830 56.287 -0.057 0.000 0.935 33 K CB -0.044 32.420 32.500 -0.060 0.000 0.715 33 K HN 0.551 nan 8.250 nan 0.000 0.439 34 S N 0.663 116.349 115.700 -0.022 0.000 2.382 34 S HA -0.144 4.298 4.470 -0.046 0.000 0.228 34 S C 2.140 176.747 174.600 0.013 0.000 1.027 34 S CA 1.744 59.949 58.200 0.008 0.000 0.991 34 S CB -0.658 62.562 63.200 0.033 0.000 0.823 34 S HN 0.427 nan 8.310 nan 0.000 0.469 35 T N -3.542 111.022 114.554 0.018 0.000 3.014 35 T HA 0.520 4.842 4.350 -0.046 0.000 0.250 35 T C 1.701 176.408 174.700 0.011 0.000 1.060 35 T CA 0.686 62.801 62.100 0.024 0.000 1.040 35 T CB -0.165 68.733 68.868 0.050 0.000 0.971 35 T HN 1.212 nan 8.240 nan 0.000 0.497 36 G N 1.489 110.295 108.800 0.009 0.000 2.184 36 G HA2 -0.224 3.708 3.960 -0.046 0.000 0.264 36 G HA3 -0.224 3.708 3.960 -0.046 0.000 0.264 36 G C -0.045 174.850 174.900 -0.008 0.000 0.975 36 G CA 0.303 45.405 45.100 0.003 0.000 0.642 36 G HN 0.630 nan 8.290 nan 0.000 0.536 37 L N 0.528 121.748 121.223 -0.006 0.000 2.371 37 L HA 0.412 4.725 4.340 -0.046 0.000 0.272 37 L C 0.962 177.746 176.870 -0.144 0.000 1.124 37 L CA -0.452 54.327 54.840 -0.103 0.000 0.816 37 L CB 1.047 43.025 42.059 -0.135 0.000 1.129 37 L HN 0.235 nan 8.230 nan 0.000 0.448 38 Q N 2.085 121.714 119.800 -0.285 0.000 2.235 38 Q HA 0.453 4.765 4.340 -0.046 0.000 0.250 38 Q C -1.526 174.172 176.000 -0.505 0.000 0.909 38 Q CA -0.322 55.356 55.803 -0.207 0.000 0.910 38 Q CB 1.816 30.485 28.738 -0.114 0.000 1.223 38 Q HN 0.377 nan 8.270 nan 0.000 0.432 39 Y N -0.694 119.627 120.300 0.034 0.000 2.705 39 Y HA 0.644 5.167 4.550 -0.046 0.000 0.332 39 Y C -0.583 175.322 175.900 0.009 0.000 1.157 39 Y CA -1.185 56.920 58.100 0.009 0.000 1.091 39 Y CB 1.533 40.001 38.460 0.015 0.000 1.301 39 Y HN 0.617 nan 8.280 nan 0.000 0.488 40 A N 0.619 123.549 122.820 0.182 0.000 2.304 40 A HA 0.811 5.103 4.320 -0.046 0.000 0.323 40 A C -1.028 176.576 177.584 0.032 0.000 1.195 40 A CA -0.426 51.667 52.037 0.094 0.000 0.826 40 A CB 0.104 19.148 19.000 0.073 0.000 1.184 40 A HN 0.782 nan 8.150 nan 0.000 0.496 41 A N 2.821 125.642 122.820 0.003 0.000 2.258 41 A HA 0.590 4.882 4.320 -0.046 0.000 0.316 41 A C -0.020 177.517 177.584 -0.078 0.000 1.279 41 A CA -0.541 51.403 52.037 -0.155 0.000 0.876 41 A CB 0.275 19.143 19.000 -0.219 0.000 1.170 41 A HN 0.765 nan 8.150 nan 0.000 0.520 42 K N 3.224 123.532 120.400 -0.154 0.000 2.263 42 K HA 0.494 4.786 4.320 -0.046 0.000 0.272 42 K C -1.659 174.866 176.600 -0.124 0.000 1.033 42 K CA -0.357 55.918 56.287 -0.020 0.000 0.884 42 K CB 0.356 32.853 32.500 -0.005 0.000 1.107 42 K HN 0.495 nan 8.250 nan 0.000 0.460 43 F N 6.008 125.954 119.950 -0.007 0.000 2.335 43 F HA 0.335 4.834 4.527 -0.047 0.000 0.365 43 F C 0.243 176.058 175.800 0.025 0.000 1.122 43 F CA -0.623 57.377 58.000 0.001 0.000 1.151 43 F CB 0.472 39.474 39.000 0.005 0.000 1.282 43 F HN 0.263 nan 8.300 nan 0.000 0.513 44 I N 3.748 124.395 120.570 0.128 0.000 2.312 44 I HA 0.182 4.324 4.170 -0.046 0.000 0.291 44 I C 0.197 176.386 176.117 0.120 0.000 1.031 44 I CA -0.950 60.419 61.300 0.116 0.000 1.293 44 I CB 1.029 39.065 38.000 0.059 0.000 1.403 44 I HN 0.332 nan 8.210 nan 0.000 0.484 45 K N 7.004 127.487 120.400 0.139 0.000 2.379 45 K HA 0.177 4.469 4.320 -0.046 0.000 0.284 45 K C -0.427 176.185 176.600 0.019 0.000 1.044 45 K CA 0.003 56.343 56.287 0.089 0.000 0.974 45 K CB 0.480 33.042 32.500 0.103 0.000 0.962 45 K HN 0.356 nan 8.250 nan 0.000 0.474 46 K N 3.518 123.926 120.400 0.013 0.000 2.185 46 K HA 0.157 4.449 4.320 -0.046 0.000 0.271 46 K C -0.151 176.409 176.600 -0.067 0.000 1.013 46 K CA -0.665 55.617 56.287 -0.008 0.000 0.943 46 K CB 0.825 33.340 32.500 0.025 0.000 0.998 46 K HN 0.655 nan 8.250 nan 0.000 0.468 47 R N 2.276 122.724 120.500 -0.087 0.000 2.570 47 R HA 0.026 4.338 4.340 -0.046 0.000 0.277 47 R C 0.643 176.903 176.300 -0.066 0.000 1.039 47 R CA 0.011 56.044 56.100 -0.113 0.000 1.065 47 R CB 0.597 30.833 30.300 -0.107 0.000 0.964 47 R HN 0.640 nan 8.270 nan 0.000 0.428 48 R N 1.251 121.710 120.500 -0.067 0.000 2.200 48 R HA -0.014 4.298 4.340 -0.046 0.000 0.208 48 R C -0.237 176.047 176.300 -0.028 0.000 1.033 48 R CA 1.450 57.527 56.100 -0.038 0.000 1.000 48 R CB 0.303 30.582 30.300 -0.035 0.000 0.906 48 R HN 0.933 nan 8.270 nan 0.000 0.462 49 T N -4.376 110.158 114.554 -0.033 0.000 2.816 49 T HA 0.267 4.589 4.350 -0.046 0.000 0.299 49 T C 0.292 174.976 174.700 -0.026 0.000 1.230 49 T CA -0.960 61.126 62.100 -0.024 0.000 1.007 49 T CB 1.913 70.770 68.868 -0.018 0.000 1.289 49 T HN -0.198 nan 8.240 nan 0.000 0.508 50 K N 0.474 120.863 120.400 -0.019 0.000 2.097 50 K HA -0.077 4.215 4.320 -0.046 0.000 0.206 50 K C 2.186 178.778 176.600 -0.014 0.000 1.049 50 K CA 1.805 58.083 56.287 -0.016 0.000 0.933 50 K CB -0.332 32.161 32.500 -0.012 0.000 0.717 50 K HN 0.702 nan 8.250 nan 0.000 0.442 51 S N 0.122 115.815 115.700 -0.012 0.000 2.527 51 S HA 0.007 4.449 4.470 -0.046 0.000 0.222 51 S C 0.962 175.555 174.600 -0.011 0.000 0.985 51 S CA -0.148 58.047 58.200 -0.008 0.000 0.921 51 S CB 0.278 63.475 63.200 -0.004 0.000 0.772 51 S HN 0.001 nan 8.310 nan 0.000 0.529 52 S N 1.489 117.175 115.700 -0.024 0.000 2.531 52 S HA 0.237 4.679 4.470 -0.046 0.000 0.279 52 S C 0.993 175.567 174.600 -0.044 0.000 1.305 52 S CA -0.587 57.592 58.200 -0.036 0.000 1.058 52 S CB 0.455 63.622 63.200 -0.055 0.000 0.899 52 S HN 0.418 nan 8.310 nan 0.000 0.493 53 R N 2.034 122.519 120.500 -0.026 0.000 2.297 53 R HA 0.133 4.445 4.340 -0.046 0.000 0.197 53 R C 0.959 177.229 176.300 -0.050 0.000 0.943 53 R CA 0.137 56.234 56.100 -0.006 0.000 1.038 53 R CB 0.108 30.431 30.300 0.039 0.000 0.957 53 R HN 0.442 nan 8.270 nan 0.000 0.484 54 R N 1.109 121.516 120.500 -0.155 0.000 2.404 54 R HA 0.368 4.680 4.340 -0.046 0.000 0.291 54 R C -0.121 175.735 176.300 -0.740 0.000 1.025 54 R CA 0.653 56.466 56.100 -0.479 0.000 0.991 54 R CB 0.728 30.880 30.300 -0.247 0.000 1.053 54 R HN 0.220 nan 8.270 nan 0.000 0.479 55 G N 1.170 109.057 108.800 -1.522 0.000 2.757 55 G HA2 -0.200 3.732 3.960 -0.046 0.000 0.638 55 G HA3 -0.200 3.732 3.960 -0.046 0.000 0.638 55 G C -1.293 173.410 174.900 -0.328 0.000 1.344 55 G CA -0.431 44.191 45.100 -0.797 0.000 0.855 55 G HN 0.583 nan 8.290 nan 0.000 0.537 56 V N 0.889 120.730 119.914 -0.122 0.000 2.483 56 V HA 0.686 4.779 4.120 -0.046 0.000 0.295 56 V C 1.147 177.233 176.094 -0.013 0.000 1.035 56 V CA 0.115 62.406 62.300 -0.015 0.000 0.896 56 V CB 1.418 33.271 31.823 0.049 0.000 0.986 56 V HN 1.720 nan 8.190 nan 0.000 0.447 57 S N 4.839 120.538 115.700 -0.001 0.000 2.584 57 S HA 0.238 4.680 4.470 -0.046 0.000 0.270 57 S C 1.037 175.647 174.600 0.017 0.000 1.346 57 S CA -0.254 57.946 58.200 -0.001 0.000 1.018 57 S CB 0.920 64.119 63.200 -0.001 0.000 0.899 57 S HN 0.698 nan 8.310 nan 0.000 0.542 58 R N 0.604 121.110 120.500 0.011 0.000 2.092 58 R HA -0.105 4.207 4.340 -0.046 0.000 0.231 58 R C 2.346 178.653 176.300 0.011 0.000 1.119 58 R CA 1.541 57.651 56.100 0.018 0.000 0.970 58 R CB -0.536 29.755 30.300 -0.016 0.000 0.864 58 R HN 0.976 nan 8.270 nan 0.000 0.440 59 E N 0.620 120.816 120.200 -0.006 0.000 2.070 59 E HA -0.237 4.085 4.350 -0.046 0.000 0.197 59 E C 0.974 177.574 176.600 0.001 0.000 1.004 59 E CA 1.946 58.340 56.400 -0.010 0.000 0.805 59 E CB -0.002 29.689 29.700 -0.015 0.000 0.744 59 E HN 0.271 nan 8.360 nan 0.000 0.451 60 D N 0.104 120.511 120.400 0.010 0.000 2.149 60 D HA -0.078 4.534 4.640 -0.046 0.000 0.201 60 D C 2.056 178.372 176.300 0.026 0.000 0.972 60 D CA 0.777 54.782 54.000 0.009 0.000 0.835 60 D CB -0.138 40.675 40.800 0.020 0.000 0.966 60 D HN 0.328 nan 8.370 nan 0.000 0.476 61 I N 0.866 121.473 120.570 0.062 0.000 2.286 61 I HA -0.188 3.954 4.170 -0.046 0.000 0.245 61 I C 2.153 178.363 176.117 0.155 0.000 1.104 61 I CA 0.970 62.333 61.300 0.105 0.000 1.397 61 I CB -0.162 37.933 38.000 0.158 0.000 1.072 61 I HN -0.056 nan 8.210 nan 0.000 0.417 62 E N 0.581 120.873 120.200 0.153 0.000 2.077 62 E HA -0.254 4.068 4.350 -0.046 0.000 0.193 62 E C 2.284 178.923 176.600 0.065 0.000 0.989 62 E CA 0.935 57.417 56.400 0.136 0.000 0.800 62 E CB -0.148 29.560 29.700 0.013 0.000 0.746 62 E HN 0.326 nan 8.360 nan 0.000 0.452 63 R N 1.199 121.708 120.500 0.015 0.000 2.083 63 R HA -0.218 4.094 4.340 -0.046 0.000 0.237 63 R C 2.256 178.540 176.300 -0.027 0.000 1.137 63 R CA 1.838 57.921 56.100 -0.029 0.000 0.951 63 R CB -0.088 30.158 30.300 -0.091 0.000 0.851 63 R HN 0.172 nan 8.270 nan 0.000 0.434 64 E N -0.311 119.883 120.200 -0.010 0.000 2.077 64 E HA -0.146 4.176 4.350 -0.046 0.000 0.193 64 E C 1.886 178.480 176.600 -0.010 0.000 0.989 64 E CA 1.399 57.799 56.400 -0.000 0.000 0.800 64 E CB 0.123 29.834 29.700 0.019 0.000 0.746 64 E HN 0.209 nan 8.360 nan 0.000 0.452 65 V N 0.620 120.538 119.914 0.007 0.000 2.358 65 V HA -0.231 3.861 4.120 -0.046 0.000 0.246 65 V C 2.498 178.587 176.094 -0.009 0.000 1.047 65 V CA 1.816 64.108 62.300 -0.013 0.000 1.035 65 V CB -0.462 31.380 31.823 0.031 0.000 0.658 65 V HN 0.350 nan 8.190 nan 0.000 0.452 66 S N -0.335 115.375 115.700 0.018 0.000 2.383 66 S HA -0.170 4.273 4.470 -0.046 0.000 0.229 66 S C 1.905 176.488 174.600 -0.029 0.000 1.030 66 S CA 1.760 59.960 58.200 0.001 0.000 1.002 66 S CB -0.346 62.857 63.200 0.005 0.000 0.829 66 S HN 0.534 nan 8.310 nan 0.000 0.467 67 I N 0.832 121.376 120.570 -0.044 0.000 2.233 67 I HA -0.110 4.032 4.170 -0.046 0.000 0.243 67 I C 2.278 178.309 176.117 -0.144 0.000 1.093 67 I CA 0.973 62.230 61.300 -0.072 0.000 1.380 67 I CB -0.323 37.653 38.000 -0.041 0.000 1.067 67 I HN 0.289 nan 8.210 nan 0.000 0.413 68 L N 0.509 121.628 121.223 -0.173 0.000 2.083 68 L HA -0.222 4.090 4.340 -0.046 0.000 0.209 68 L C 2.493 179.280 176.870 -0.139 0.000 1.083 68 L CA 1.435 56.139 54.840 -0.228 0.000 0.752 68 L CB -0.558 41.392 42.059 -0.182 0.000 0.899 68 L HN 0.175 nan 8.230 nan 0.000 0.433 69 K N -0.131 120.215 120.400 -0.091 0.000 2.209 69 K HA -0.236 4.056 4.320 -0.046 0.000 0.204 69 K C 1.923 178.498 176.600 -0.041 0.000 1.048 69 K CA 1.343 57.592 56.287 -0.064 0.000 0.940 69 K CB -0.029 32.443 32.500 -0.047 0.000 0.729 69 K HN 0.367 nan 8.250 nan 0.000 0.451 70 E N 0.773 120.950 120.200 -0.039 0.000 2.371 70 E HA -0.009 4.313 4.350 -0.046 0.000 0.194 70 E C 0.043 176.676 176.600 0.056 0.000 1.012 70 E CA 0.021 56.419 56.400 -0.003 0.000 0.860 70 E CB 0.315 30.004 29.700 -0.018 0.000 0.811 70 E HN 0.153 nan 8.360 nan 0.000 0.502 71 I N 2.163 122.750 120.570 0.028 0.000 2.371 71 I HA 0.126 4.268 4.170 -0.046 0.000 0.290 71 I C -0.416 175.735 176.117 0.057 0.000 1.028 71 I CA -0.154 61.218 61.300 0.120 0.000 1.345 71 I CB 1.176 39.153 38.000 -0.039 0.000 1.407 71 I HN 0.006 nan 8.210 nan 0.000 0.501 72 Q N 5.826 125.648 119.800 0.038 0.000 2.650 72 Q HA 0.394 4.706 4.340 -0.046 0.000 0.239 72 Q C -1.551 174.227 176.000 -0.371 0.000 0.893 72 Q CA -0.502 55.245 55.803 -0.092 0.000 0.755 72 Q CB 0.905 29.640 28.738 -0.005 0.000 1.349 72 Q HN 0.665 nan 8.270 nan 0.000 0.461 73 H N 2.376 121.157 119.070 -0.480 0.000 3.038 73 H HA 0.432 4.959 4.556 -0.047 0.000 0.362 73 H C -2.102 173.082 175.328 -0.240 0.000 1.167 73 H CA -1.596 54.133 56.048 -0.532 0.000 1.197 73 H CB 1.927 31.130 29.762 -0.930 0.000 1.840 73 H HN 0.275 nan 8.280 nan 0.000 0.540 74 P HA -0.057 nan 4.420 nan 0.000 0.225 74 P C -0.247 177.027 177.300 -0.043 0.000 1.148 74 P CA 1.051 64.005 63.100 -0.244 0.000 0.779 74 P CB 0.301 31.825 31.700 -0.293 0.000 0.780 75 N N -0.857 117.952 118.700 0.182 0.000 2.238 75 N HA 0.165 4.877 4.740 -0.046 0.000 0.222 75 N C -0.680 174.955 175.510 0.207 0.000 1.133 75 N CA -0.194 52.994 53.050 0.230 0.000 0.854 75 N CB 0.690 39.342 38.487 0.275 0.000 1.041 75 N HN -0.062 nan 8.380 nan 0.000 0.510 76 V N 1.030 121.055 119.914 0.185 0.000 2.760 76 V HA 0.310 4.402 4.120 -0.046 0.000 0.309 76 V C -0.030 176.140 176.094 0.127 0.000 1.077 76 V CA -1.107 61.308 62.300 0.192 0.000 0.910 76 V CB 2.607 34.550 31.823 0.199 0.000 1.008 76 V HN 0.117 nan 8.190 nan 0.000 0.424 77 I N 3.848 124.519 120.570 0.169 0.000 2.752 77 I HA 0.226 4.369 4.170 -0.046 0.000 0.287 77 I C 0.739 176.874 176.117 0.030 0.000 1.188 77 I CA 0.625 61.989 61.300 0.108 0.000 1.427 77 I CB 1.160 39.254 38.000 0.156 0.000 1.365 77 I HN 0.980 nan 8.210 nan 0.000 0.585 78 T N 5.716 120.289 114.554 0.032 0.000 2.945 78 T HA 0.519 4.841 4.350 -0.046 0.000 0.286 78 T C -0.561 174.154 174.700 0.026 0.000 1.025 78 T CA -0.914 61.192 62.100 0.010 0.000 1.039 78 T CB 1.885 70.773 68.868 0.034 0.000 1.068 78 T HN 0.450 nan 8.240 nan 0.000 0.497 79 L N 1.656 122.874 121.223 -0.007 0.000 2.307 79 L HA 0.409 4.721 4.340 -0.046 0.000 0.284 79 L C 0.955 177.831 176.870 0.009 0.000 1.023 79 L CA -0.345 54.484 54.840 -0.019 0.000 0.810 79 L CB 0.972 42.984 42.059 -0.079 0.000 1.231 79 L HN 0.935 nan 8.230 nan 0.000 0.423 80 H N 3.511 122.505 119.070 -0.127 0.000 2.337 80 H HA 0.322 4.851 4.556 -0.046 0.000 0.311 80 H C -0.420 174.800 175.328 -0.181 0.000 1.054 80 H CA 0.591 56.529 56.048 -0.183 0.000 1.385 80 H CB 0.825 30.315 29.762 -0.454 0.000 1.437 80 H HN 0.706 nan 8.280 nan 0.000 0.553 81 E N 0.034 120.066 120.200 -0.280 0.000 2.449 81 E HA 0.418 4.740 4.350 -0.046 0.000 0.278 81 E C -1.575 174.871 176.600 -0.256 0.000 0.992 81 E CA -0.836 55.370 56.400 -0.324 0.000 0.807 81 E CB 3.431 32.955 29.700 -0.295 0.000 1.350 81 E HN -0.043 nan 8.360 nan 0.000 0.462 82 V N 1.586 121.289 119.914 -0.352 0.000 2.638 82 V HA 0.454 4.546 4.120 -0.046 0.000 0.306 82 V C -1.471 174.348 176.094 -0.459 0.000 1.052 82 V CA -0.766 61.308 62.300 -0.376 0.000 0.885 82 V CB 1.033 32.539 31.823 -0.529 0.000 0.999 82 V HN 0.554 nan 8.190 nan 0.000 0.424 83 Y N 1.623 121.752 120.300 -0.285 0.000 2.598 83 Y HA 0.741 5.263 4.550 -0.047 0.000 0.340 83 Y C 0.091 175.913 175.900 -0.131 0.000 1.038 83 Y CA -1.003 57.005 58.100 -0.153 0.000 1.100 83 Y CB 2.017 40.406 38.460 -0.118 0.000 1.281 83 Y HN 0.675 nan 8.280 nan 0.000 0.488 84 E N 1.672 121.967 120.200 0.158 0.000 2.291 84 E HA 0.333 4.656 4.350 -0.046 0.000 0.276 84 E C -1.683 175.008 176.600 0.153 0.000 0.896 84 E CA -0.706 55.788 56.400 0.156 0.000 0.774 84 E CB 1.213 31.078 29.700 0.275 0.000 1.227 84 E HN 0.795 nan 8.360 nan 0.000 0.413 85 N N 3.010 121.789 118.700 0.131 0.000 2.989 85 N HA 0.271 4.983 4.740 -0.046 0.000 0.338 85 N C 0.648 176.214 175.510 0.094 0.000 1.369 85 N CA -0.669 52.449 53.050 0.113 0.000 0.794 85 N CB 0.258 38.813 38.487 0.113 0.000 1.359 85 N HN 0.215 nan 8.380 nan 0.000 0.609 86 K N -0.751 119.694 120.400 0.076 0.000 2.063 86 K HA -0.099 4.194 4.320 -0.046 0.000 0.208 86 K C 1.416 178.050 176.600 0.057 0.000 1.048 86 K CA 2.389 58.710 56.287 0.058 0.000 0.928 86 K CB -0.885 31.642 32.500 0.046 0.000 0.713 86 K HN 0.880 nan 8.250 nan 0.000 0.442 87 T N -2.364 112.230 114.554 0.066 0.000 3.034 87 T HA 0.101 4.423 4.350 -0.046 0.000 0.248 87 T C 0.370 175.118 174.700 0.079 0.000 1.040 87 T CA -0.164 61.973 62.100 0.061 0.000 1.107 87 T CB 0.433 69.336 68.868 0.058 0.000 0.932 87 T HN -0.083 nan 8.240 nan 0.000 0.474 88 D N 0.567 121.030 120.400 0.105 0.000 2.601 88 D HA 0.582 5.194 4.640 -0.046 0.000 0.230 88 D C -1.311 175.043 176.300 0.090 0.000 1.106 88 D CA -0.491 53.580 54.000 0.119 0.000 0.873 88 D CB 2.893 43.813 40.800 0.200 0.000 1.515 88 D HN 0.034 nan 8.370 nan 0.000 0.468 89 V N 1.770 121.712 119.914 0.047 0.000 2.417 89 V HA 0.424 4.516 4.120 -0.046 0.000 0.291 89 V C 0.086 176.092 176.094 -0.146 0.000 1.024 89 V CA -0.658 61.611 62.300 -0.052 0.000 0.861 89 V CB 1.471 33.248 31.823 -0.078 0.000 0.985 89 V HN 0.363 nan 8.190 nan 0.000 0.436 90 I N 5.962 126.394 120.570 -0.229 0.000 2.355 90 I HA 0.414 4.556 4.170 -0.046 0.000 0.288 90 I C -0.522 175.390 176.117 -0.341 0.000 0.999 90 I CA -0.402 60.659 61.300 -0.399 0.000 1.163 90 I CB 1.411 39.108 38.000 -0.506 0.000 1.316 90 I HN 0.315 nan 8.210 nan 0.000 0.454 91 L N 6.625 127.652 121.223 -0.326 0.000 2.264 91 L HA 0.445 4.757 4.340 -0.046 0.000 0.289 91 L C -0.261 176.467 176.870 -0.237 0.000 1.044 91 L CA -0.746 53.944 54.840 -0.249 0.000 0.807 91 L CB 1.359 43.314 42.059 -0.174 0.000 1.192 91 L HN 0.432 nan 8.230 nan 0.000 0.425 92 I N 5.661 126.105 120.570 -0.211 0.000 2.291 92 I HA 0.337 4.479 4.170 -0.046 0.000 0.290 92 I C 0.069 176.136 176.117 -0.084 0.000 1.050 92 I CA -0.091 61.084 61.300 -0.208 0.000 1.245 92 I CB 0.731 38.553 38.000 -0.298 0.000 1.405 92 I HN 0.468 nan 8.210 nan 0.000 0.478 93 L N 4.355 125.583 121.223 0.008 0.000 2.322 93 L HA 0.421 4.733 4.340 -0.046 0.000 0.269 93 L C 0.813 177.826 176.870 0.238 0.000 1.012 93 L CA -0.860 54.031 54.840 0.085 0.000 0.815 93 L CB 1.519 43.610 42.059 0.052 0.000 1.295 93 L HN 0.513 nan 8.230 nan 0.000 0.438 94 E N 1.496 121.829 120.200 0.221 0.000 2.608 94 E HA -0.075 4.248 4.350 -0.046 0.000 0.259 94 E C -0.829 175.832 176.600 0.102 0.000 0.951 94 E CA -0.404 56.105 56.400 0.182 0.000 0.945 94 E CB 0.669 30.432 29.700 0.105 0.000 0.916 94 E HN 0.292 nan 8.360 nan 0.000 0.477 95 L N 6.132 127.374 121.223 0.031 0.000 2.369 95 L HA 0.160 4.472 4.340 -0.046 0.000 0.279 95 L C -1.054 175.814 176.870 -0.004 0.000 1.108 95 L CA -0.011 54.831 54.840 0.005 0.000 0.852 95 L CB 1.085 43.113 42.059 -0.051 0.000 1.169 95 L HN 0.318 nan 8.230 nan 0.000 0.452 96 V N 6.511 126.435 119.914 0.015 0.000 2.284 96 V HA 0.505 4.597 4.120 -0.046 0.000 0.274 96 V C 0.742 176.840 176.094 0.006 0.000 1.023 96 V CA 0.136 62.442 62.300 0.011 0.000 0.808 96 V CB 0.758 32.599 31.823 0.031 0.000 1.035 96 V HN 0.931 nan 8.190 nan 0.000 0.445 97 A N 3.037 125.853 122.820 -0.007 0.000 2.470 97 A HA 0.460 4.753 4.320 -0.046 0.000 0.251 97 A C 1.799 179.377 177.584 -0.009 0.000 1.245 97 A CA 0.572 52.605 52.037 -0.006 0.000 0.932 97 A CB 0.275 19.269 19.000 -0.011 0.000 1.037 97 A HN 0.818 nan 8.150 nan 0.000 0.522 98 G N -0.389 108.399 108.800 -0.020 0.000 3.026 98 G HA2 0.437 4.370 3.960 -0.046 0.000 0.208 98 G HA3 0.437 4.370 3.960 -0.046 0.000 0.208 98 G C 0.973 175.867 174.900 -0.010 0.000 1.169 98 G CA 0.607 45.688 45.100 -0.033 0.000 0.788 98 G HN 1.482 nan 8.290 nan 0.000 0.533 99 G N 0.031 108.835 108.800 0.006 0.000 2.752 99 G HA2 -0.225 3.708 3.960 -0.046 0.000 0.234 99 G HA3 -0.225 3.708 3.960 -0.046 0.000 0.234 99 G C -0.252 174.664 174.900 0.027 0.000 1.367 99 G CA -0.365 44.749 45.100 0.023 0.000 0.879 99 G HN 0.487 nan 8.290 nan 0.000 0.563 100 E N -0.445 119.781 120.200 0.043 0.000 2.383 100 E HA 0.305 4.627 4.350 -0.046 0.000 0.264 100 E C 1.558 178.224 176.600 0.109 0.000 1.050 100 E CA -0.229 56.198 56.400 0.045 0.000 0.896 100 E CB 1.161 30.881 29.700 0.032 0.000 0.982 100 E HN 0.588 nan 8.360 nan 0.000 0.424 101 L N 3.387 124.669 121.223 0.099 0.000 2.013 101 L HA -0.219 4.093 4.340 -0.046 0.000 0.212 101 L C 1.567 178.662 176.870 0.374 0.000 1.073 101 L CA 1.857 56.794 54.840 0.162 0.000 0.753 101 L CB -0.306 41.837 42.059 0.140 0.000 0.890 101 L HN 0.586 nan 8.230 nan 0.000 0.432 102 F N 0.276 120.318 119.950 0.152 0.000 2.216 102 F HA -0.167 4.332 4.527 -0.048 0.000 0.300 102 F C 2.367 178.305 175.800 0.230 0.000 1.085 102 F CA 1.190 59.355 58.000 0.276 0.000 1.326 102 F CB -1.049 38.075 39.000 0.205 0.000 1.027 102 F HN 0.246 nan 8.300 nan 0.000 0.497 103 D N -0.782 119.815 120.400 0.328 0.000 2.144 103 D HA -0.179 4.433 4.640 -0.046 0.000 0.200 103 D C 2.186 178.611 176.300 0.210 0.000 0.978 103 D CA 0.793 54.920 54.000 0.211 0.000 0.833 103 D CB -0.671 40.215 40.800 0.142 0.000 0.961 103 D HN 0.219 nan 8.370 nan 0.000 0.470 104 F N 1.654 121.646 119.950 0.070 0.000 2.075 104 F HA -0.122 4.370 4.527 -0.059 0.000 0.297 104 F C 2.120 177.928 175.800 0.014 0.000 1.113 104 F CA 1.177 59.187 58.000 0.017 0.000 1.218 104 F CB -0.454 38.518 39.000 -0.047 0.000 0.984 104 F HN -0.138 nan 8.300 nan 0.000 0.472 105 L N 0.090 121.271 121.223 -0.070 0.000 2.079 105 L HA -0.211 4.101 4.340 -0.046 0.000 0.210 105 L C 2.653 179.473 176.870 -0.083 0.000 1.081 105 L CA 1.179 55.891 54.840 -0.212 0.000 0.752 105 L CB -1.285 40.667 42.059 -0.179 0.000 0.896 105 L HN 0.279 nan 8.230 nan 0.000 0.433 106 A N -0.200 122.739 122.820 0.198 0.000 2.172 106 A HA -0.143 4.149 4.320 -0.046 0.000 0.216 106 A C 1.949 179.566 177.584 0.054 0.000 1.154 106 A CA 1.021 53.205 52.037 0.245 0.000 0.701 106 A CB -0.341 18.800 19.000 0.235 0.000 0.789 106 A HN 0.480 nan 8.150 nan 0.000 0.465 107 E N -0.044 120.120 120.200 -0.060 0.000 2.481 107 E HA 0.018 4.340 4.350 -0.046 0.000 0.195 107 E C 0.203 176.727 176.600 -0.127 0.000 1.047 107 E CA 0.177 56.523 56.400 -0.089 0.000 0.867 107 E CB 0.139 29.765 29.700 -0.123 0.000 0.858 107 E HN 0.488 nan 8.360 nan 0.000 0.513 108 K N 0.881 121.177 120.400 -0.173 0.000 2.154 108 K HA 0.063 4.356 4.320 -0.046 0.000 0.264 108 K C 0.864 177.408 176.600 -0.093 0.000 1.008 108 K CA -0.129 56.059 56.287 -0.165 0.000 0.937 108 K CB 1.150 33.519 32.500 -0.218 0.000 1.002 108 K HN -0.039 nan 8.250 nan 0.000 0.469 109 E N 1.003 121.160 120.200 -0.072 0.000 2.047 109 E HA -0.130 4.193 4.350 -0.046 0.000 0.191 109 E C -0.251 176.317 176.600 -0.054 0.000 0.987 109 E CA 1.015 57.387 56.400 -0.047 0.000 0.799 109 E CB 0.333 30.011 29.700 -0.036 0.000 0.752 109 E HN 0.571 nan 8.360 nan 0.000 0.449 110 S N -0.894 114.763 115.700 -0.070 0.000 2.570 110 S HA 0.565 5.007 4.470 -0.046 0.000 0.270 110 S C -1.293 173.250 174.600 -0.095 0.000 1.149 110 S CA -1.127 57.028 58.200 -0.075 0.000 0.837 110 S CB 2.032 65.201 63.200 -0.051 0.000 1.124 110 S HN 0.165 nan 8.310 nan 0.000 0.465 111 L N 1.780 122.938 121.223 -0.109 0.000 2.516 111 L HA 0.678 4.990 4.340 -0.046 0.000 0.267 111 L C -0.121 176.703 176.870 -0.077 0.000 0.957 111 L CA 0.107 54.883 54.840 -0.107 0.000 0.860 111 L CB 1.991 43.929 42.059 -0.201 0.000 1.265 111 L HN 1.125 nan 8.230 nan 0.000 0.403 112 T N -0.218 114.310 114.554 -0.043 0.000 2.874 112 T HA 0.354 4.677 4.350 -0.046 0.000 0.281 112 T C 0.826 175.522 174.700 -0.007 0.000 0.994 112 T CA -0.304 61.782 62.100 -0.023 0.000 1.015 112 T CB 1.056 69.912 68.868 -0.022 0.000 1.028 112 T HN 0.727 nan 8.240 nan 0.000 0.523 113 E N 0.062 120.284 120.200 0.037 0.000 2.160 113 E HA -0.194 4.129 4.350 -0.046 0.000 0.195 113 E C 1.898 178.448 176.600 -0.083 0.000 0.991 113 E CA 1.321 57.778 56.400 0.093 0.000 0.810 113 E CB -0.043 29.836 29.700 0.299 0.000 0.742 113 E HN 0.867 nan 8.360 nan 0.000 0.466 114 E N 1.452 121.599 120.200 -0.089 0.000 2.021 114 E HA -0.246 4.076 4.350 -0.046 0.000 0.200 114 E C 2.005 178.516 176.600 -0.148 0.000 1.015 114 E CA 1.463 57.776 56.400 -0.144 0.000 0.824 114 E CB -0.076 29.569 29.700 -0.092 0.000 0.762 114 E HN 0.072 nan 8.360 nan 0.000 0.454 115 E N -0.257 119.893 120.200 -0.083 0.000 2.085 115 E HA -0.215 4.108 4.350 -0.046 0.000 0.194 115 E C 1.961 178.569 176.600 0.013 0.000 0.994 115 E CA 1.205 57.576 56.400 -0.049 0.000 0.801 115 E CB -0.352 29.360 29.700 0.019 0.000 0.743 115 E HN 0.391 nan 8.360 nan 0.000 0.453 116 A N 0.597 123.432 122.820 0.026 0.000 1.933 116 A HA -0.165 4.127 4.320 -0.046 0.000 0.218 116 A C 2.384 179.969 177.584 0.002 0.000 1.175 116 A CA 2.355 54.448 52.037 0.094 0.000 0.628 116 A CB -0.822 18.213 19.000 0.059 0.000 0.814 116 A HN 0.430 nan 8.150 nan 0.000 0.444 117 T N -2.331 112.082 114.554 -0.235 0.000 2.942 117 T HA -0.062 4.260 4.350 -0.046 0.000 0.265 117 T C 1.536 176.089 174.700 -0.245 0.000 1.062 117 T CA 1.215 63.074 62.100 -0.400 0.000 1.139 117 T CB -0.370 68.053 68.868 -0.742 0.000 0.883 117 T HN 0.602 nan 8.240 nan 0.000 0.468 118 E N 0.493 120.549 120.200 -0.240 0.000 2.130 118 E HA -0.104 4.219 4.350 -0.046 0.000 0.196 118 E C 1.653 178.071 176.600 -0.303 0.000 0.998 118 E CA 1.376 57.598 56.400 -0.297 0.000 0.806 118 E CB -0.320 29.140 29.700 -0.401 0.000 0.738 118 E HN 0.571 nan 8.360 nan 0.000 0.459 119 F N 0.455 120.391 119.950 -0.023 0.000 2.149 119 F HA -0.048 4.469 4.527 -0.017 0.000 0.294 119 F C 2.238 178.053 175.800 0.025 0.000 1.095 119 F CA 0.538 58.553 58.000 0.025 0.000 1.276 119 F CB -0.518 38.528 39.000 0.076 0.000 1.023 119 F HN -0.019 nan 8.300 nan 0.000 0.480 120 L N 0.464 121.791 121.223 0.172 0.000 2.013 120 L HA -0.325 3.988 4.340 -0.046 0.000 0.212 120 L C 2.606 179.510 176.870 0.058 0.000 1.073 120 L CA 1.775 56.678 54.840 0.105 0.000 0.753 120 L CB -0.459 41.600 42.059 0.001 0.000 0.890 120 L HN 0.170 nan 8.230 nan 0.000 0.432 121 K N -0.383 120.006 120.400 -0.017 0.000 2.089 121 K HA -0.291 4.002 4.320 -0.046 0.000 0.210 121 K C 2.003 178.635 176.600 0.054 0.000 1.048 121 K CA 2.062 58.345 56.287 -0.006 0.000 0.926 121 K CB -0.066 32.398 32.500 -0.061 0.000 0.714 121 K HN 0.478 nan 8.250 nan 0.000 0.448 122 Q N 0.075 119.914 119.800 0.065 0.000 2.119 122 Q HA -0.104 4.208 4.340 -0.046 0.000 0.201 122 Q C 2.186 178.257 176.000 0.119 0.000 0.972 122 Q CA 1.495 57.359 55.803 0.100 0.000 0.847 122 Q CB -0.048 28.751 28.738 0.102 0.000 0.903 122 Q HN 0.409 nan 8.270 nan 0.000 0.433 123 I N 0.579 121.217 120.570 0.114 0.000 2.226 123 I HA -0.284 3.859 4.170 -0.046 0.000 0.245 123 I C 2.120 178.281 176.117 0.073 0.000 1.100 123 I CA 1.082 62.437 61.300 0.091 0.000 1.374 123 I CB -0.268 37.791 38.000 0.099 0.000 1.057 123 I HN 0.207 nan 8.210 nan 0.000 0.413 124 L N 0.533 121.813 121.223 0.095 0.000 2.083 124 L HA -0.212 4.101 4.340 -0.046 0.000 0.209 124 L C 2.280 179.215 176.870 0.108 0.000 1.083 124 L CA 1.176 56.073 54.840 0.096 0.000 0.752 124 L CB -0.776 41.356 42.059 0.122 0.000 0.899 124 L HN 0.337 nan 8.230 nan 0.000 0.433 125 N N 0.458 119.236 118.700 0.130 0.000 2.188 125 N HA -0.118 4.595 4.740 -0.046 0.000 0.184 125 N C 1.883 177.377 175.510 -0.028 0.000 1.018 125 N CA 1.503 54.655 53.050 0.169 0.000 0.858 125 N CB -0.592 38.044 38.487 0.248 0.000 0.989 125 N HN 0.337 nan 8.380 nan 0.000 0.426 126 G N 0.684 109.444 108.800 -0.065 0.000 2.418 126 G HA2 -0.154 3.778 3.960 -0.046 0.000 0.217 126 G HA3 -0.154 3.778 3.960 -0.046 0.000 0.217 126 G C 1.659 176.504 174.900 -0.091 0.000 1.158 126 G CA 0.682 45.644 45.100 -0.230 0.000 0.771 126 G HN 0.202 nan 8.290 nan 0.000 0.545 127 V N -0.117 119.764 119.914 -0.056 0.000 2.453 127 V HA -0.132 3.960 4.120 -0.046 0.000 0.247 127 V C 2.286 178.277 176.094 -0.172 0.000 1.048 127 V CA 1.357 63.559 62.300 -0.163 0.000 1.049 127 V CB -0.642 31.038 31.823 -0.239 0.000 0.672 127 V HN 0.463 nan 8.190 nan 0.000 0.457 128 Y N 0.346 120.553 120.300 -0.156 0.000 2.224 128 Y HA -0.276 4.245 4.550 -0.049 0.000 0.289 128 Y C 2.426 178.321 175.900 -0.009 0.000 1.146 128 Y CA 1.447 59.509 58.100 -0.064 0.000 1.182 128 Y CB -0.819 37.645 38.460 0.007 0.000 0.983 128 Y HN 0.416 nan 8.280 nan 0.000 0.524 129 Y N 0.098 120.257 120.300 -0.235 0.000 2.145 129 Y HA -0.239 4.284 4.550 -0.045 0.000 0.286 129 Y C 2.172 178.007 175.900 -0.108 0.000 1.145 129 Y CA 2.135 60.068 58.100 -0.278 0.000 1.148 129 Y CB -0.597 37.603 38.460 -0.434 0.000 0.981 129 Y HN 0.121 nan 8.280 nan 0.000 0.507 130 L N -0.763 120.435 121.223 -0.041 0.000 2.017 130 L HA -0.268 4.045 4.340 -0.046 0.000 0.208 130 L C 2.512 179.432 176.870 0.084 0.000 1.073 130 L CA 1.826 56.680 54.840 0.022 0.000 0.745 130 L CB -0.909 41.290 42.059 0.233 0.000 0.894 130 L HN 0.368 nan 8.230 nan 0.000 0.432 131 H N -1.002 118.059 119.070 -0.015 0.000 2.387 131 H HA -0.127 4.402 4.556 -0.044 0.000 0.299 131 H C 2.485 177.802 175.328 -0.018 0.000 1.090 131 H CA 1.033 57.089 56.048 0.013 0.000 1.332 131 H CB 0.157 29.975 29.762 0.093 0.000 1.386 131 H HN 0.300 nan 8.280 nan 0.000 0.516 132 S N 0.626 116.350 115.700 0.040 0.000 2.419 132 S HA -0.065 4.377 4.470 -0.046 0.000 0.233 132 S C 1.745 176.266 174.600 -0.131 0.000 1.016 132 S CA 0.701 58.857 58.200 -0.074 0.000 0.974 132 S CB 0.005 63.053 63.200 -0.253 0.000 0.786 132 S HN 0.316 nan 8.310 nan 0.000 0.492 133 L N 1.167 122.272 121.223 -0.196 0.000 2.653 133 L HA 0.210 4.522 4.340 -0.046 0.000 0.231 133 L C 0.184 177.006 176.870 -0.081 0.000 1.153 133 L CA -0.037 54.698 54.840 -0.175 0.000 0.933 133 L CB -0.219 41.669 42.059 -0.285 0.000 1.175 133 L HN 0.136 nan 8.230 nan 0.000 0.473 134 Q N 0.236 120.008 119.800 -0.045 0.000 2.481 134 Q HA -0.183 4.129 4.340 -0.046 0.000 0.272 134 Q C -0.230 175.750 176.000 -0.033 0.000 1.157 134 Q CA 1.076 56.858 55.803 -0.034 0.000 0.935 134 Q CB -1.880 26.848 28.738 -0.017 0.000 1.338 134 Q HN 0.517 nan 8.270 nan 0.000 0.494 135 I N 0.448 121.013 120.570 -0.009 0.000 2.321 135 I HA 0.471 4.613 4.170 -0.046 0.000 0.291 135 I C 0.557 176.675 176.117 0.002 0.000 0.998 135 I CA -0.454 60.861 61.300 0.025 0.000 1.227 135 I CB 1.623 39.673 38.000 0.083 0.000 1.368 135 I HN 0.132 nan 8.210 nan 0.000 0.466 136 A N 5.403 128.131 122.820 -0.154 0.000 2.276 136 A HA 0.263 4.556 4.320 -0.046 0.000 0.316 136 A C 0.774 178.157 177.584 -0.335 0.000 1.229 136 A CA -0.416 51.357 52.037 -0.440 0.000 0.851 136 A CB 0.314 18.642 19.000 -1.121 0.000 1.165 136 A HN 0.878 nan 8.150 nan 0.000 0.513 137 H N 2.527 121.462 119.070 -0.224 0.000 2.307 137 H HA -0.124 4.405 4.556 -0.045 0.000 0.303 137 H C 0.055 175.367 175.328 -0.027 0.000 1.073 137 H CA 2.405 58.370 56.048 -0.140 0.000 1.338 137 H CB -0.067 29.595 29.762 -0.165 0.000 1.389 137 H HN 0.838 nan 8.280 nan 0.000 0.503 138 F N -0.418 119.653 119.950 0.203 0.000 2.840 138 F HA -0.207 4.293 4.527 -0.046 0.000 0.310 138 F C 0.280 176.168 175.800 0.147 0.000 0.688 138 F CA 1.240 59.318 58.000 0.130 0.000 1.286 138 F CB -1.749 37.291 39.000 0.067 0.000 1.612 138 F HN 0.318 nan 8.300 nan 0.000 0.335 139 D N 0.363 121.061 120.400 0.497 0.000 2.996 139 D HA 0.294 4.907 4.640 -0.046 0.000 0.343 139 D C -0.191 176.211 176.300 0.170 0.000 1.574 139 D CA -0.017 54.163 54.000 0.299 0.000 0.773 139 D CB 0.099 40.999 40.800 0.168 0.000 1.241 139 D HN 0.116 nan 8.370 nan 0.000 0.469 140 L N 1.985 123.230 121.223 0.036 0.000 2.418 140 L HA 0.301 4.613 4.340 -0.046 0.000 0.274 140 L C 0.402 177.139 176.870 -0.221 0.000 1.135 140 L CA 0.498 55.199 54.840 -0.232 0.000 0.870 140 L CB 0.238 42.194 42.059 -0.172 0.000 1.154 140 L HN 0.064 nan 8.230 nan 0.000 0.462 141 K N 2.242 122.404 120.400 -0.396 0.000 2.642 141 K HA 0.403 4.695 4.320 -0.046 0.000 0.290 141 K C -2.795 173.464 176.600 -0.569 0.000 1.006 141 K CA -1.527 54.287 56.287 -0.789 0.000 0.869 141 K CB 1.122 32.913 32.500 -1.181 0.000 1.499 141 K HN -0.128 nan 8.250 nan 0.000 0.403 142 P HA -0.271 nan 4.420 nan 0.000 0.216 142 P C 0.834 177.889 177.300 -0.408 0.000 1.150 142 P CA 1.703 64.411 63.100 -0.653 0.000 0.837 142 P CB 0.048 31.119 31.700 -1.049 0.000 0.786 143 E N -0.907 119.113 120.200 -0.299 0.000 2.333 143 E HA -0.159 4.163 4.350 -0.046 0.000 0.198 143 E C 0.968 177.487 176.600 -0.136 0.000 1.007 143 E CA 0.882 57.180 56.400 -0.171 0.000 0.845 143 E CB -0.798 28.831 29.700 -0.120 0.000 0.766 143 E HN 0.194 nan 8.360 nan 0.000 0.507 144 N N 0.644 119.240 118.700 -0.173 0.000 2.270 144 N HA 0.111 4.823 4.740 -0.046 0.000 0.198 144 N C -0.522 174.916 175.510 -0.120 0.000 1.117 144 N CA 0.191 53.170 53.050 -0.120 0.000 0.845 144 N CB 0.617 39.033 38.487 -0.117 0.000 0.980 144 N HN 0.211 nan 8.380 nan 0.000 0.486 145 I N 1.717 122.206 120.570 -0.136 0.000 2.371 145 I HA 0.329 4.472 4.170 -0.046 0.000 0.282 145 I C 0.145 176.237 176.117 -0.041 0.000 1.031 145 I CA -0.074 61.176 61.300 -0.083 0.000 1.180 145 I CB 0.532 38.477 38.000 -0.093 0.000 1.336 145 I HN -0.210 nan 8.210 nan 0.000 0.467 146 M N 5.933 125.528 119.600 -0.008 0.000 2.811 146 M HA 0.605 5.057 4.480 -0.046 0.000 0.303 146 M C -0.371 175.930 176.300 0.002 0.000 1.227 146 M CA -0.806 54.495 55.300 0.001 0.000 0.874 146 M CB 2.434 35.040 32.600 0.011 0.000 1.681 146 M HN 0.258 nan 8.290 nan 0.000 0.500 147 L N 1.116 122.326 121.223 -0.022 0.000 2.346 147 L HA 0.290 4.603 4.340 -0.046 0.000 0.276 147 L C 0.983 177.828 176.870 -0.041 0.000 1.006 147 L CA -0.604 54.205 54.840 -0.053 0.000 0.817 147 L CB 1.842 43.808 42.059 -0.154 0.000 1.272 147 L HN 0.571 nan 8.230 nan 0.000 0.421 148 L N 1.338 122.542 121.223 -0.033 0.000 1.989 148 L HA 0.013 4.325 4.340 -0.046 0.000 0.211 148 L C 0.373 177.215 176.870 -0.046 0.000 1.071 148 L CA 2.019 56.841 54.840 -0.030 0.000 0.749 148 L CB -0.102 41.941 42.059 -0.027 0.000 0.890 148 L HN 0.686 nan 8.230 nan 0.000 0.431 149 D N -1.945 118.414 120.400 -0.068 0.000 2.891 149 D HA 0.161 4.773 4.640 -0.046 0.000 0.224 149 D C 0.448 176.675 176.300 -0.121 0.000 1.321 149 D CA -0.378 53.580 54.000 -0.071 0.000 0.929 149 D CB 1.294 42.063 40.800 -0.052 0.000 1.551 149 D HN 0.322 nan 8.370 nan 0.000 0.574 150 R N 2.508 122.934 120.500 -0.124 0.000 2.297 150 R HA 0.170 4.482 4.340 -0.046 0.000 0.197 150 R C -0.275 175.985 176.300 -0.067 0.000 0.943 150 R CA 0.460 56.429 56.100 -0.218 0.000 1.038 150 R CB -0.176 30.059 30.300 -0.109 0.000 0.957 150 R HN 0.079 nan 8.270 nan 0.000 0.484 151 N N 0.842 119.534 118.700 -0.013 0.000 2.321 151 N HA 0.078 4.791 4.740 -0.046 0.000 0.242 151 N C -0.558 174.968 175.510 0.026 0.000 1.141 151 N CA -0.238 52.835 53.050 0.039 0.000 0.864 151 N CB 1.534 40.043 38.487 0.037 0.000 1.100 151 N HN 0.142 nan 8.380 nan 0.000 0.510 152 V N -2.467 117.449 119.914 0.004 0.000 2.966 152 V HA 0.545 4.637 4.120 -0.046 0.000 0.317 152 V C -1.391 174.726 176.094 0.039 0.000 1.070 152 V CA -1.548 60.757 62.300 0.009 0.000 1.008 152 V CB 1.400 33.215 31.823 -0.014 0.000 1.070 152 V HN -0.093 nan 8.190 nan 0.000 0.457 153 P HA 0.016 nan 4.420 nan 0.000 0.221 153 P C 0.103 177.434 177.300 0.051 0.000 1.150 153 P CA 1.122 64.254 63.100 0.053 0.000 0.800 153 P CB 0.220 31.935 31.700 0.025 0.000 0.787 154 K N 0.545 120.953 120.400 0.014 0.000 2.624 154 K HA 0.389 4.681 4.320 -0.046 0.000 0.200 154 K C -2.668 173.925 176.600 -0.010 0.000 1.036 154 K CA -1.949 54.328 56.287 -0.018 0.000 1.029 154 K CB 1.147 33.610 32.500 -0.062 0.000 1.317 154 K HN 0.074 nan 8.250 nan 0.000 0.555 155 P HA 0.133 nan 4.420 nan 0.000 0.268 155 P C -0.285 177.055 177.300 0.067 0.000 1.205 155 P CA -0.244 62.856 63.100 -0.001 0.000 0.771 155 P CB 0.701 32.301 31.700 -0.166 0.000 0.858 156 R N 3.380 123.889 120.500 0.016 0.000 2.294 156 R HA 0.326 4.639 4.340 -0.046 0.000 0.319 156 R C -0.167 176.166 176.300 0.055 0.000 0.984 156 R CA -0.677 55.442 56.100 0.033 0.000 0.861 156 R CB 0.377 30.675 30.300 -0.003 0.000 1.104 156 R HN 0.361 nan 8.270 nan 0.000 0.451 157 I N 4.374 125.005 120.570 0.103 0.000 2.588 157 I HA 0.111 4.253 4.170 -0.046 0.000 0.283 157 I C 0.037 176.202 176.117 0.079 0.000 1.119 157 I CA 0.224 61.587 61.300 0.104 0.000 1.419 157 I CB 0.972 39.060 38.000 0.146 0.000 1.394 157 I HN 0.526 nan 8.210 nan 0.000 0.562 158 K N 7.274 127.714 120.400 0.068 0.000 2.463 158 K HA 0.519 4.812 4.320 -0.046 0.000 0.255 158 K C -0.594 176.059 176.600 0.088 0.000 0.942 158 K CA -0.688 55.649 56.287 0.084 0.000 0.814 158 K CB 2.289 34.832 32.500 0.072 0.000 1.122 158 K HN 0.412 nan 8.250 nan 0.000 0.425 159 I N 4.837 125.479 120.570 0.119 0.000 2.529 159 I HA 0.235 4.377 4.170 -0.046 0.000 0.284 159 I C 0.864 177.115 176.117 0.223 0.000 1.082 159 I CA -0.331 61.028 61.300 0.098 0.000 1.406 159 I CB 0.342 38.391 38.000 0.083 0.000 1.405 159 I HN 0.532 nan 8.210 nan 0.000 0.548 160 I N 1.459 122.117 120.570 0.146 0.000 3.294 160 I HA 0.624 4.766 4.170 -0.046 0.000 0.311 160 I C -1.132 175.068 176.117 0.140 0.000 1.111 160 I CA -0.841 60.598 61.300 0.232 0.000 0.976 160 I CB 2.011 40.094 38.000 0.138 0.000 1.260 160 I HN 0.425 nan 8.210 nan 0.000 0.474 161 D N 1.559 122.067 120.400 0.180 0.000 3.830 161 D HA -0.172 4.440 4.640 -0.046 0.000 0.247 161 D C -0.603 175.557 176.300 -0.234 0.000 1.073 161 D CA 0.795 54.826 54.000 0.052 0.000 1.116 161 D CB -0.799 40.018 40.800 0.029 0.000 0.909 161 D HN 0.577 nan 8.370 nan 0.000 0.418 162 F N -0.130 119.765 119.950 -0.091 0.000 2.645 162 F HA 0.270 4.768 4.527 -0.048 0.000 0.300 162 F C 2.308 178.017 175.800 -0.151 0.000 1.115 162 F CA 0.227 58.106 58.000 -0.201 0.000 1.355 162 F CB 0.590 39.529 39.000 -0.102 0.000 1.026 162 F HN 0.370 nan 8.300 nan 0.000 0.536 163 G N 0.014 108.809 108.800 -0.007 0.000 2.501 163 G HA2 -0.167 3.765 3.960 -0.046 0.000 0.220 163 G HA3 -0.167 3.765 3.960 -0.046 0.000 0.220 163 G C 1.407 176.298 174.900 -0.015 0.000 1.114 163 G CA 0.683 45.786 45.100 0.005 0.000 0.757 163 G HN 0.416 nan 8.290 nan 0.000 0.559 164 L N 0.009 121.207 121.223 -0.042 0.000 2.766 164 L HA 0.403 4.715 4.340 -0.046 0.000 0.242 164 L C 1.434 178.385 176.870 0.135 0.000 1.136 164 L CA -0.441 54.425 54.840 0.042 0.000 0.933 164 L CB 0.305 42.411 42.059 0.078 0.000 1.241 164 L HN 0.172 nan 8.230 nan 0.000 0.522 165 A N -0.229 122.589 122.820 -0.004 0.000 2.407 165 A HA 0.413 4.705 4.320 -0.046 0.000 0.248 165 A C -0.506 177.054 177.584 -0.041 0.000 1.082 165 A CA 0.226 52.295 52.037 0.052 0.000 0.785 165 A CB 0.133 19.171 19.000 0.064 0.000 1.020 165 A HN 0.259 nan 8.150 nan 0.000 0.489 166 H N 1.090 120.246 119.070 0.144 0.000 2.851 166 H HA 0.255 4.783 4.556 -0.047 0.000 0.372 166 H C -0.687 174.670 175.328 0.048 0.000 1.158 166 H CA -0.907 55.218 56.048 0.128 0.000 1.159 166 H CB 1.655 31.563 29.762 0.243 0.000 1.757 166 H HN 0.580 nan 8.280 nan 0.000 0.546 167 K N 2.372 122.866 120.400 0.155 0.000 2.379 167 K HA 0.148 4.440 4.320 -0.046 0.000 0.284 167 K C 0.087 176.756 176.600 0.116 0.000 1.044 167 K CA -0.453 55.889 56.287 0.092 0.000 0.974 167 K CB 0.760 33.298 32.500 0.063 0.000 0.962 167 K HN 0.362 nan 8.250 nan 0.000 0.474 168 I N 3.346 123.953 120.570 0.061 0.000 2.352 168 I HA 0.115 4.257 4.170 -0.046 0.000 0.290 168 I C 0.320 176.478 176.117 0.068 0.000 1.036 168 I CA 0.022 61.360 61.300 0.063 0.000 1.336 168 I CB 0.483 38.488 38.000 0.009 0.000 1.407 168 I HN 0.616 nan 8.210 nan 0.000 0.497 169 D N 3.860 124.315 120.400 0.091 0.000 2.622 169 D HA 0.192 4.804 4.640 -0.046 0.000 0.255 169 D C 0.512 176.904 176.300 0.153 0.000 1.246 169 D CA -0.592 53.480 54.000 0.119 0.000 0.795 169 D CB 1.024 41.889 40.800 0.108 0.000 1.369 169 D HN 0.171 nan 8.370 nan 0.000 0.425 170 F N 1.548 121.523 119.950 0.041 0.000 2.087 170 F HA 0.076 4.575 4.527 -0.047 0.000 0.299 170 F C 1.360 177.204 175.800 0.073 0.000 1.100 170 F CA 2.272 60.301 58.000 0.049 0.000 1.226 170 F CB -0.434 38.588 39.000 0.036 0.000 0.983 170 F HN 0.358 nan 8.300 nan 0.000 0.479 171 G N -0.600 108.308 108.800 0.179 0.000 2.634 171 G HA2 0.057 3.989 3.960 -0.046 0.000 0.255 171 G HA3 0.057 3.989 3.960 -0.046 0.000 0.255 171 G C -0.693 174.210 174.900 0.005 0.000 1.205 171 G CA -0.281 44.867 45.100 0.080 0.000 0.884 171 G HN 0.587 nan 8.290 nan 0.000 0.549 172 N N -0.047 118.581 118.700 -0.121 0.000 2.394 172 N HA -0.018 4.694 4.740 -0.046 0.000 0.288 172 N C 1.249 176.525 175.510 -0.390 0.000 1.272 172 N CA 0.299 53.107 53.050 -0.404 0.000 1.004 172 N CB 0.640 38.396 38.487 -1.219 0.000 1.393 172 N HN 0.667 nan 8.380 nan 0.000 0.488 173 E N 2.052 122.110 120.200 -0.236 0.000 2.492 173 E HA -0.208 4.114 4.350 -0.046 0.000 0.204 173 E C -0.437 175.693 176.600 -0.784 0.000 1.073 173 E CA 0.515 56.632 56.400 -0.471 0.000 0.887 173 E CB -0.560 29.132 29.700 -0.013 0.000 0.813 173 E HN 0.755 nan 8.360 nan 0.000 0.562 174 F N -1.024 118.556 119.950 -0.618 0.000 2.576 174 F HA 0.626 5.125 4.527 -0.047 0.000 0.313 174 F C 0.637 176.267 175.800 -0.283 0.000 1.078 174 F CA -0.621 57.112 58.000 -0.446 0.000 0.921 174 F CB 1.875 40.683 39.000 -0.320 0.000 1.232 174 F HN -0.107 nan 8.300 nan 0.000 0.459 175 K N 0.396 120.742 120.400 -0.091 0.000 1.733 175 K HA -0.122 4.171 4.320 -0.046 0.000 0.362 175 K C -0.928 175.552 176.600 -0.200 0.000 1.481 175 K CA 0.209 56.500 56.287 0.007 0.000 1.708 175 K CB -1.186 31.406 32.500 0.153 0.000 1.665 175 K HN 0.471 nan 8.250 nan 0.000 0.309 176 N N 2.033 120.661 118.700 -0.120 0.000 2.843 176 N HA 0.152 4.864 4.740 -0.046 0.000 0.284 176 N C 0.444 175.842 175.510 -0.185 0.000 1.274 176 N CA 0.174 53.191 53.050 -0.056 0.000 1.045 176 N CB 0.470 38.992 38.487 0.058 0.000 1.370 176 N HN 0.318 nan 8.380 nan 0.000 0.525 177 I N 0.159 120.397 120.570 -0.554 0.000 3.883 177 I HA 0.149 4.291 4.170 -0.046 0.000 0.326 177 I C -0.442 175.427 176.117 -0.414 0.000 1.283 177 I CA -0.063 60.934 61.300 -0.505 0.000 1.161 177 I CB -0.282 37.310 38.000 -0.680 0.000 1.012 177 I HN -0.114 nan 8.210 nan 0.000 0.421 178 F N 1.293 121.209 119.950 -0.057 0.000 2.487 178 F HA 0.372 4.871 4.527 -0.046 0.000 0.364 178 F C 1.293 177.090 175.800 -0.004 0.000 1.126 178 F CA -0.167 57.805 58.000 -0.047 0.000 1.135 178 F CB -0.223 38.768 39.000 -0.016 0.000 1.127 178 F HN -0.073 nan 8.300 nan 0.000 0.559 179 G N 1.615 110.505 108.800 0.150 0.000 2.849 179 G HA2 0.394 4.327 3.960 -0.046 0.000 0.174 179 G HA3 0.394 4.327 3.960 -0.046 0.000 0.174 179 G C -0.683 174.310 174.900 0.156 0.000 1.370 179 G CA -0.636 44.548 45.100 0.139 0.000 1.040 179 G HN 0.366 nan 8.290 nan 0.000 0.582 180 T N 2.433 117.100 114.554 0.189 0.000 2.749 180 T HA 0.337 4.659 4.350 -0.046 0.000 0.295 180 T C -1.555 173.286 174.700 0.236 0.000 0.936 180 T CA -0.828 61.409 62.100 0.229 0.000 1.060 180 T CB 1.849 70.916 68.868 0.332 0.000 0.904 180 T HN 0.104 nan 8.240 nan 0.000 0.500 181 P HA -0.196 nan 4.420 nan 0.000 0.219 181 P C 1.222 178.573 177.300 0.085 0.000 1.158 181 P CA 1.284 64.439 63.100 0.092 0.000 0.895 181 P CB 0.193 31.930 31.700 0.062 0.000 0.792 182 E N -2.626 117.604 120.200 0.050 0.000 2.333 182 E HA -0.110 4.212 4.350 -0.046 0.000 0.198 182 E C 1.018 177.435 176.600 -0.305 0.000 1.007 182 E CA 0.768 57.070 56.400 -0.163 0.000 0.845 182 E CB -0.359 29.102 29.700 -0.398 0.000 0.766 182 E HN 0.378 nan 8.360 nan 0.000 0.507 183 F N -0.672 119.401 119.950 0.205 0.000 2.728 183 F HA 0.108 4.606 4.527 -0.047 0.000 0.314 183 F C 0.543 176.513 175.800 0.283 0.000 1.094 183 F CA -0.605 57.543 58.000 0.246 0.000 1.217 183 F CB 0.785 39.888 39.000 0.171 0.000 1.056 183 F HN -0.190 nan 8.300 nan 0.000 0.577 184 V N -0.351 119.731 119.914 0.281 0.000 2.607 184 V HA 0.807 4.899 4.120 -0.046 0.000 0.289 184 V C 0.424 176.375 176.094 -0.239 0.000 1.053 184 V CA -1.432 60.921 62.300 0.088 0.000 0.996 184 V CB 0.667 32.491 31.823 0.002 0.000 0.995 184 V HN 0.092 nan 8.190 nan 0.000 0.476 185 A N 4.664 127.170 122.820 -0.524 0.000 2.346 185 A HA 0.562 4.855 4.320 -0.046 0.000 0.252 185 A C -1.187 175.816 177.584 -0.968 0.000 1.089 185 A CA -1.000 50.234 52.037 -1.339 0.000 0.797 185 A CB -0.217 18.323 19.000 -0.767 0.000 1.047 185 A HN 0.788 nan 8.150 nan 0.000 0.494 186 P HA -0.181 nan 4.420 nan 0.000 0.217 186 P C 1.306 178.355 177.300 -0.419 0.000 1.150 186 P CA 1.591 64.296 63.100 -0.658 0.000 0.832 186 P CB 0.044 31.388 31.700 -0.593 0.000 0.787 187 E N 0.169 120.142 120.200 -0.378 0.000 2.160 187 E HA -0.171 4.151 4.350 -0.046 0.000 0.195 187 E C 1.937 178.365 176.600 -0.288 0.000 0.991 187 E CA 1.267 57.511 56.400 -0.260 0.000 0.810 187 E CB -1.258 28.328 29.700 -0.189 0.000 0.742 187 E HN 0.295 nan 8.360 nan 0.000 0.466 188 I N 1.917 122.285 120.570 -0.336 0.000 2.233 188 I HA -0.207 3.935 4.170 -0.046 0.000 0.243 188 I C 2.818 178.674 176.117 -0.436 0.000 1.093 188 I CA 1.255 62.329 61.300 -0.376 0.000 1.380 188 I CB -0.353 37.456 38.000 -0.318 0.000 1.067 188 I HN 0.057 nan 8.210 nan 0.000 0.413 189 V N -1.327 118.375 119.914 -0.353 0.000 2.515 189 V HA -0.172 3.920 4.120 -0.046 0.000 0.250 189 V C 1.295 177.223 176.094 -0.278 0.000 1.058 189 V CA 2.051 64.174 62.300 -0.295 0.000 1.064 189 V CB -1.055 30.637 31.823 -0.218 0.000 0.675 189 V HN 0.420 nan 8.190 nan 0.000 0.461 190 N N -1.247 117.316 118.700 -0.229 0.000 2.230 190 N HA 0.273 4.985 4.740 -0.046 0.000 0.202 190 N C -0.648 174.904 175.510 0.071 0.000 1.119 190 N CA 0.031 53.052 53.050 -0.047 0.000 0.851 190 N CB 0.072 38.516 38.487 -0.073 0.000 0.990 190 N HN 0.556 nan 8.380 nan 0.000 0.497 191 Y N -0.049 120.188 120.300 -0.105 0.000 3.389 191 Y HA -0.280 4.242 4.550 -0.046 0.000 0.213 191 Y C -0.126 175.672 175.900 -0.171 0.000 1.272 191 Y CA 0.292 58.314 58.100 -0.130 0.000 1.444 191 Y CB -2.345 36.061 38.460 -0.090 0.000 1.445 191 Y HN 0.232 nan 8.280 nan 0.000 0.583 192 E N 0.062 120.201 120.200 -0.102 0.000 2.243 192 E HA 0.441 4.764 4.350 -0.046 0.000 0.260 192 E C -2.231 174.277 176.600 -0.154 0.000 0.985 192 E CA -2.342 53.989 56.400 -0.116 0.000 0.858 192 E CB 0.760 30.397 29.700 -0.105 0.000 1.210 192 E HN -0.139 nan 8.360 nan 0.000 0.411 193 P HA -0.045 nan 4.420 nan 0.000 0.263 193 P C -0.909 176.335 177.300 -0.094 0.000 1.175 193 P CA 0.796 63.818 63.100 -0.130 0.000 0.761 193 P CB 0.312 31.953 31.700 -0.097 0.000 0.794 194 L N 1.913 123.098 121.223 -0.064 0.000 2.334 194 L HA 0.834 5.146 4.340 -0.046 0.000 0.273 194 L C 0.998 177.939 176.870 0.118 0.000 1.013 194 L CA -0.380 54.477 54.840 0.027 0.000 0.816 194 L CB 2.077 44.124 42.059 -0.019 0.000 1.278 194 L HN 0.504 nan 8.230 nan 0.000 0.431 195 G N 0.547 109.437 108.800 0.150 0.000 3.003 195 G HA2 0.395 4.327 3.960 -0.046 0.000 0.243 195 G HA3 0.395 4.327 3.960 -0.046 0.000 0.243 195 G C 0.314 175.192 174.900 -0.037 0.000 1.176 195 G CA -0.686 44.457 45.100 0.072 0.000 0.812 195 G HN 0.460 nan 8.290 nan 0.000 0.584 196 L N 0.255 121.370 121.223 -0.179 0.000 2.362 196 L HA 0.019 4.331 4.340 -0.046 0.000 0.219 196 L C 2.521 179.306 176.870 -0.143 0.000 1.134 196 L CA 1.062 55.659 54.840 -0.405 0.000 0.807 196 L CB -0.283 41.421 42.059 -0.592 0.000 0.927 196 L HN 0.488 nan 8.230 nan 0.000 0.447 197 E N 0.660 120.857 120.200 -0.006 0.000 2.204 197 E HA -0.140 4.182 4.350 -0.046 0.000 0.194 197 E C 2.323 179.013 176.600 0.150 0.000 0.989 197 E CA 1.045 57.496 56.400 0.085 0.000 0.824 197 E CB -0.260 29.483 29.700 0.072 0.000 0.756 197 E HN 0.447 nan 8.360 nan 0.000 0.477 198 A N 1.439 124.353 122.820 0.157 0.000 1.933 198 A HA -0.231 4.061 4.320 -0.046 0.000 0.218 198 A C 1.566 179.313 177.584 0.272 0.000 1.175 198 A CA 1.757 53.926 52.037 0.219 0.000 0.628 198 A CB -0.413 18.799 19.000 0.353 0.000 0.814 198 A HN 0.090 nan 8.150 nan 0.000 0.444 199 D N -0.504 120.029 120.400 0.221 0.000 2.144 199 D HA -0.129 4.483 4.640 -0.046 0.000 0.199 199 D C 1.912 178.357 176.300 0.242 0.000 0.984 199 D CA 1.110 55.253 54.000 0.238 0.000 0.834 199 D CB -0.269 40.712 40.800 0.301 0.000 0.955 199 D HN 0.272 nan 8.370 nan 0.000 0.465 200 M N -0.570 119.181 119.600 0.252 0.000 2.175 200 M HA -0.118 4.334 4.480 -0.046 0.000 0.264 200 M C 2.098 178.517 176.300 0.199 0.000 1.063 200 M CA 0.734 56.148 55.300 0.189 0.000 1.119 200 M CB -1.184 31.511 32.600 0.159 0.000 1.377 200 M HN 0.316 nan 8.290 nan 0.000 0.415 201 W N 1.355 122.695 121.300 0.066 0.000 2.354 201 W HA -0.172 4.461 4.660 -0.045 0.000 0.315 201 W C 2.066 178.647 176.519 0.103 0.000 1.206 201 W CA 1.867 59.246 57.345 0.056 0.000 1.290 201 W CB -0.641 28.841 29.460 0.037 0.000 1.152 201 W HN 0.207 nan 8.180 nan 0.000 0.489 202 S N 1.430 117.402 115.700 0.453 0.000 2.380 202 S HA -0.256 4.186 4.470 -0.046 0.000 0.229 202 S C 1.805 176.548 174.600 0.238 0.000 1.043 202 S CA 2.046 60.471 58.200 0.375 0.000 1.038 202 S CB -0.624 62.765 63.200 0.315 0.000 0.872 202 S HN 0.301 nan 8.310 nan 0.000 0.456 203 I N 1.187 121.863 120.570 0.177 0.000 2.315 203 I HA -0.125 4.017 4.170 -0.046 0.000 0.248 203 I C 2.615 178.836 176.117 0.173 0.000 1.117 203 I CA 1.066 62.469 61.300 0.170 0.000 1.404 203 I CB -0.664 37.432 38.000 0.160 0.000 1.071 203 I HN 0.371 nan 8.210 nan 0.000 0.419 204 G N 0.201 109.026 108.800 0.041 0.000 2.432 204 G HA2 -0.160 3.772 3.960 -0.046 0.000 0.219 204 G HA3 -0.160 3.772 3.960 -0.046 0.000 0.219 204 G C 1.669 176.566 174.900 -0.005 0.000 1.135 204 G CA 0.814 45.893 45.100 -0.035 0.000 0.767 204 G HN 0.256 nan 8.290 nan 0.000 0.550 205 V N 1.020 120.915 119.914 -0.032 0.000 2.379 205 V HA -0.065 4.027 4.120 -0.046 0.000 0.245 205 V C 2.747 178.972 176.094 0.218 0.000 1.044 205 V CA 1.185 63.474 62.300 -0.017 0.000 1.036 205 V CB -0.351 31.476 31.823 0.006 0.000 0.664 205 V HN 0.369 nan 8.190 nan 0.000 0.453 206 I N 0.342 121.117 120.570 0.342 0.000 2.208 206 I HA -0.270 3.872 4.170 -0.046 0.000 0.245 206 I C 2.507 178.877 176.117 0.422 0.000 1.097 206 I CA 1.974 63.518 61.300 0.407 0.000 1.363 206 I CB -0.621 37.550 38.000 0.286 0.000 1.051 206 I HN 0.326 nan 8.210 nan 0.000 0.413 207 T N -0.413 114.360 114.554 0.366 0.000 2.821 207 T HA -0.208 4.114 4.350 -0.046 0.000 0.267 207 T C 1.751 176.642 174.700 0.318 0.000 1.046 207 T CA 1.100 63.424 62.100 0.373 0.000 1.139 207 T CB -0.395 68.739 68.868 0.445 0.000 0.871 207 T HN 0.315 nan 8.240 nan 0.000 0.454 208 Y N 1.768 122.162 120.300 0.156 0.000 2.128 208 Y HA -0.121 4.402 4.550 -0.046 0.000 0.284 208 Y C 1.928 177.880 175.900 0.086 0.000 1.154 208 Y CA 0.989 59.177 58.100 0.148 0.000 1.149 208 Y CB -0.481 37.962 38.460 -0.028 0.000 0.976 208 Y HN 0.192 nan 8.280 nan 0.000 0.505 209 I N -0.707 120.059 120.570 0.327 0.000 2.353 209 I HA -0.268 3.874 4.170 -0.046 0.000 0.248 209 I C 2.559 178.696 176.117 0.033 0.000 1.119 209 I CA 0.763 62.096 61.300 0.055 0.000 1.417 209 I CB -0.466 37.534 38.000 -0.001 0.000 1.078 209 I HN 0.268 nan 8.210 nan 0.000 0.421 210 L N 0.763 122.102 121.223 0.193 0.000 1.997 210 L HA -0.284 4.028 4.340 -0.046 0.000 0.216 210 L C 2.448 179.290 176.870 -0.046 0.000 1.074 210 L CA 2.043 56.920 54.840 0.060 0.000 0.763 210 L CB -0.205 41.973 42.059 0.199 0.000 0.890 210 L HN 0.298 nan 8.230 nan 0.000 0.434 211 L N -1.399 119.810 121.223 -0.024 0.000 2.270 211 L HA -0.079 4.233 4.340 -0.046 0.000 0.210 211 L C 2.418 179.136 176.870 -0.253 0.000 1.104 211 L CA 1.100 55.876 54.840 -0.107 0.000 0.804 211 L CB -0.228 41.800 42.059 -0.053 0.000 0.937 211 L HN 0.385 nan 8.230 nan 0.000 0.450 212 S N -1.828 113.666 115.700 -0.343 0.000 2.575 212 S HA 0.211 4.653 4.470 -0.046 0.000 0.230 212 S C 1.527 176.002 174.600 -0.208 0.000 1.062 212 S CA 0.443 58.310 58.200 -0.555 0.000 0.913 212 S CB 0.793 63.270 63.200 -1.206 0.000 0.837 212 S HN 0.354 nan 8.310 nan 0.000 0.487 213 G N 1.429 110.122 108.800 -0.178 0.000 2.198 213 G HA2 0.056 3.988 3.960 -0.046 0.000 0.260 213 G HA3 0.056 3.988 3.960 -0.046 0.000 0.260 213 G C 0.112 174.815 174.900 -0.328 0.000 1.025 213 G CA 0.240 45.219 45.100 -0.201 0.000 0.769 213 G HN 1.377 nan 8.290 nan 0.000 0.507 214 A N -1.094 121.434 122.820 -0.486 0.000 2.423 214 A HA 0.905 5.197 4.320 -0.046 0.000 0.304 214 A C 0.052 177.515 177.584 -0.202 0.000 1.104 214 A CA 0.408 52.170 52.037 -0.458 0.000 0.757 214 A CB 1.858 20.310 19.000 -0.913 0.000 1.313 214 A HN 1.388 nan 8.150 nan 0.000 0.423 215 S N 1.336 116.937 115.700 -0.165 0.000 2.433 215 S HA 0.552 4.994 4.470 -0.046 0.000 0.310 215 S C -1.502 172.814 174.600 -0.473 0.000 1.097 215 S CA -1.724 56.330 58.200 -0.244 0.000 1.103 215 S CB 0.922 64.101 63.200 -0.035 0.000 0.992 215 S HN 0.498 nan 8.310 nan 0.000 0.469 216 P HA -0.025 nan 4.420 nan 0.000 0.216 216 P C 0.461 177.184 177.300 -0.961 0.000 1.153 216 P CA 1.366 63.579 63.100 -1.478 0.000 0.848 216 P CB -0.002 30.232 31.700 -2.444 0.000 0.787 217 F N -1.925 117.841 119.950 -0.306 0.000 2.678 217 F HA 0.267 4.767 4.527 -0.046 0.000 0.305 217 F C 1.078 176.823 175.800 -0.092 0.000 1.090 217 F CA -0.917 56.998 58.000 -0.140 0.000 1.272 217 F CB -0.717 38.232 39.000 -0.085 0.000 1.060 217 F HN -0.199 nan 8.300 nan 0.000 0.576 218 L N 1.245 122.466 121.223 -0.004 0.000 2.499 218 L HA 0.484 4.797 4.340 -0.046 0.000 0.273 218 L C 0.559 177.449 176.870 0.034 0.000 1.195 218 L CA 0.295 55.146 54.840 0.017 0.000 0.882 218 L CB 0.016 42.078 42.059 0.006 0.000 1.133 218 L HN 0.176 nan 8.230 nan 0.000 0.483 219 G N 2.589 111.415 108.800 0.043 0.000 3.013 219 G HA2 0.298 4.230 3.960 -0.046 0.000 0.278 219 G HA3 0.298 4.230 3.960 -0.046 0.000 0.278 219 G C 0.005 174.926 174.900 0.035 0.000 1.353 219 G CA -0.297 44.827 45.100 0.041 0.000 1.043 219 G HN 0.602 nan 8.290 nan 0.000 0.523 220 D N -0.625 119.794 120.400 0.032 0.000 2.263 220 D HA 0.005 4.617 4.640 -0.046 0.000 0.208 220 D C 1.715 178.029 176.300 0.024 0.000 0.971 220 D CA 1.741 55.757 54.000 0.028 0.000 0.867 220 D CB 0.071 40.886 40.800 0.024 0.000 0.929 220 D HN 0.520 nan 8.370 nan 0.000 0.492 221 T N -3.662 110.906 114.554 0.024 0.000 2.831 221 T HA 0.336 4.658 4.350 -0.046 0.000 0.287 221 T C 0.736 175.449 174.700 0.023 0.000 1.070 221 T CA -0.866 61.246 62.100 0.021 0.000 1.010 221 T CB 2.576 71.454 68.868 0.016 0.000 1.264 221 T HN -0.264 nan 8.240 nan 0.000 0.532 222 K N -0.496 119.915 120.400 0.018 0.000 2.217 222 K HA -0.045 4.247 4.320 -0.046 0.000 0.202 222 K C 2.000 178.609 176.600 0.015 0.000 1.051 222 K CA 0.944 57.242 56.287 0.018 0.000 0.952 222 K CB -0.045 32.462 32.500 0.012 0.000 0.736 222 K HN 0.428 nan 8.250 nan 0.000 0.453 223 Q N 0.958 120.765 119.800 0.012 0.000 2.049 223 Q HA -0.098 4.214 4.340 -0.046 0.000 0.198 223 Q C 1.635 177.644 176.000 0.015 0.000 0.971 223 Q CA 1.512 57.321 55.803 0.010 0.000 0.833 223 Q CB -0.022 28.721 28.738 0.008 0.000 0.896 223 Q HN 0.331 nan 8.270 nan 0.000 0.434 224 E N -0.497 119.715 120.200 0.021 0.000 2.058 224 E HA -0.184 4.138 4.350 -0.046 0.000 0.194 224 E C 1.955 178.580 176.600 0.040 0.000 0.997 224 E CA 1.620 58.038 56.400 0.030 0.000 0.801 224 E CB -0.160 29.560 29.700 0.033 0.000 0.746 224 E HN 0.328 nan 8.360 nan 0.000 0.450 225 T N 1.881 116.460 114.554 0.041 0.000 2.607 225 T HA -0.189 4.134 4.350 -0.046 0.000 0.267 225 T C 1.983 176.704 174.700 0.036 0.000 1.049 225 T CA 1.155 63.287 62.100 0.053 0.000 1.162 225 T CB -0.331 68.564 68.868 0.044 0.000 0.863 225 T HN 0.099 nan 8.240 nan 0.000 0.424 226 L N 0.501 121.730 121.223 0.010 0.000 2.083 226 L HA -0.075 4.237 4.340 -0.046 0.000 0.209 226 L C 3.016 179.865 176.870 -0.035 0.000 1.083 226 L CA 1.078 55.904 54.840 -0.024 0.000 0.752 226 L CB -0.668 41.379 42.059 -0.020 0.000 0.899 226 L HN 0.269 nan 8.230 nan 0.000 0.433 227 A N 0.567 123.383 122.820 -0.007 0.000 1.898 227 A HA -0.225 4.067 4.320 -0.046 0.000 0.216 227 A C 1.975 179.563 177.584 0.007 0.000 1.181 227 A CA 2.074 54.109 52.037 -0.003 0.000 0.620 227 A CB -0.764 18.244 19.000 0.012 0.000 0.819 227 A HN 0.518 nan 8.150 nan 0.000 0.442 228 N N -0.261 118.465 118.700 0.044 0.000 2.166 228 N HA -0.095 4.617 4.740 -0.046 0.000 0.186 228 N C 1.516 177.037 175.510 0.020 0.000 1.019 228 N CA 1.204 54.321 53.050 0.111 0.000 0.856 228 N CB -0.199 38.415 38.487 0.212 0.000 0.993 228 N HN 0.263 nan 8.380 nan 0.000 0.426 229 V N 0.228 120.056 119.914 -0.143 0.000 2.295 229 V HA -0.229 3.863 4.120 -0.046 0.000 0.246 229 V C 2.374 178.291 176.094 -0.294 0.000 1.049 229 V CA 1.614 63.664 62.300 -0.415 0.000 1.024 229 V CB -0.615 31.006 31.823 -0.336 0.000 0.648 229 V HN 0.308 nan 8.190 nan 0.000 0.447 230 S N -0.319 115.272 115.700 -0.183 0.000 2.382 230 S HA -0.135 4.307 4.470 -0.046 0.000 0.228 230 S C 1.899 176.451 174.600 -0.079 0.000 1.027 230 S CA 1.455 59.567 58.200 -0.147 0.000 0.991 230 S CB -0.281 62.862 63.200 -0.095 0.000 0.823 230 S HN 0.627 nan 8.310 nan 0.000 0.469 231 A N 0.153 122.958 122.820 -0.026 0.000 2.251 231 A HA 0.388 4.680 4.320 -0.046 0.000 0.209 231 A C 1.038 178.678 177.584 0.094 0.000 1.187 231 A CA 0.518 52.573 52.037 0.030 0.000 0.823 231 A CB -0.346 18.681 19.000 0.045 0.000 0.846 231 A HN 0.804 nan 8.150 nan 0.000 0.486 232 V N 0.274 120.255 119.914 0.111 0.000 5.479 232 V HA -0.225 3.867 4.120 -0.046 0.000 0.289 232 V C 0.162 176.528 176.094 0.454 0.000 0.595 232 V CA 1.109 63.600 62.300 0.318 0.000 0.649 232 V CB -2.509 29.526 31.823 0.353 0.000 0.390 232 V HN 0.831 nan 8.190 nan 0.000 0.974 233 N N 2.062 121.003 118.700 0.402 0.000 2.521 233 N HA 0.514 5.226 4.740 -0.046 0.000 0.236 233 N C -0.648 175.084 175.510 0.369 0.000 1.067 233 N CA -0.310 52.912 53.050 0.287 0.000 0.939 233 N CB 0.432 39.021 38.487 0.170 0.000 1.201 233 N HN 0.727 nan 8.380 nan 0.000 0.511 234 Y N 0.372 120.682 120.300 0.017 0.000 2.715 234 Y HA 0.751 5.273 4.550 -0.046 0.000 0.331 234 Y C -1.109 174.636 175.900 -0.259 0.000 1.197 234 Y CA -1.023 56.925 58.100 -0.252 0.000 1.079 234 Y CB 1.136 39.191 38.460 -0.675 0.000 1.298 234 Y HN 0.124 nan 8.280 nan 0.000 0.477 235 E N 0.425 120.418 120.200 -0.346 0.000 2.413 235 E HA 0.319 4.642 4.350 -0.046 0.000 0.277 235 E C -2.066 174.243 176.600 -0.485 0.000 0.958 235 E CA -0.735 55.402 56.400 -0.438 0.000 0.779 235 E CB 2.584 32.184 29.700 -0.166 0.000 1.278 235 E HN 0.565 nan 8.360 nan 0.000 0.456 236 F N 1.388 121.172 119.950 -0.276 0.000 2.334 236 F HA 0.238 4.738 4.527 -0.046 0.000 0.365 236 F C 0.901 176.634 175.800 -0.112 0.000 1.124 236 F CA -0.388 57.276 58.000 -0.561 0.000 1.166 236 F CB 0.504 39.047 39.000 -0.762 0.000 1.355 236 F HN 0.081 nan 8.300 nan 0.000 0.532 237 E N 2.156 122.550 120.200 0.324 0.000 2.338 237 E HA 0.031 4.354 4.350 -0.046 0.000 0.272 237 E C 0.139 176.966 176.600 0.379 0.000 1.029 237 E CA -0.253 56.353 56.400 0.343 0.000 0.872 237 E CB 0.860 30.814 29.700 0.424 0.000 1.015 237 E HN 0.521 nan 8.360 nan 0.000 0.417 238 D N 2.292 122.817 120.400 0.207 0.000 2.144 238 D HA -0.217 4.395 4.640 -0.046 0.000 0.199 238 D C 1.586 177.945 176.300 0.097 0.000 0.984 238 D CA 1.142 55.229 54.000 0.145 0.000 0.834 238 D CB -0.009 40.835 40.800 0.075 0.000 0.955 238 D HN 0.628 nan 8.370 nan 0.000 0.465 239 E N -0.455 119.771 120.200 0.044 0.000 2.086 239 E HA -0.265 4.057 4.350 -0.046 0.000 0.200 239 E C 1.346 177.798 176.600 -0.245 0.000 1.012 239 E CA 1.347 57.658 56.400 -0.148 0.000 0.812 239 E CB -0.164 29.367 29.700 -0.282 0.000 0.743 239 E HN 0.471 nan 8.360 nan 0.000 0.453 240 Y N -2.260 118.068 120.300 0.046 0.000 2.503 240 Y HA 0.167 4.688 4.550 -0.048 0.000 0.277 240 Y C 0.818 176.527 175.900 -0.318 0.000 1.102 240 Y CA 0.128 58.137 58.100 -0.152 0.000 1.261 240 Y CB 0.565 38.886 38.460 -0.233 0.000 1.096 240 Y HN -0.001 nan 8.280 nan 0.000 0.546 241 F N -1.037 118.981 119.950 0.114 0.000 2.805 241 F HA 0.154 4.653 4.527 -0.047 0.000 0.317 241 F C 1.750 177.541 175.800 -0.015 0.000 1.146 241 F CA -0.310 57.709 58.000 0.031 0.000 1.265 241 F CB 0.185 39.216 39.000 0.050 0.000 0.992 241 F HN -0.080 nan 8.300 nan 0.000 0.511 242 S N -1.355 114.409 115.700 0.107 0.000 2.481 242 S HA -0.085 4.357 4.470 -0.046 0.000 0.231 242 S C 1.146 175.760 174.600 0.023 0.000 0.996 242 S CA 0.994 59.227 58.200 0.055 0.000 0.942 242 S CB -0.408 62.806 63.200 0.024 0.000 0.768 242 S HN 0.506 nan 8.310 nan 0.000 0.520 243 N N 0.400 119.106 118.700 0.011 0.000 2.184 243 N HA 0.157 4.869 4.740 -0.046 0.000 0.206 243 N C -0.869 174.640 175.510 -0.002 0.000 1.151 243 N CA -0.076 52.972 53.050 -0.004 0.000 0.878 243 N CB 0.705 39.182 38.487 -0.017 0.000 1.014 243 N HN 0.202 nan 8.380 nan 0.000 0.512 244 T N 0.981 115.542 114.554 0.012 0.000 2.851 244 T HA 0.128 4.450 4.350 -0.046 0.000 0.298 244 T C 0.620 175.286 174.700 -0.057 0.000 0.977 244 T CA -0.466 61.632 62.100 -0.004 0.000 1.126 244 T CB 1.042 69.964 68.868 0.090 0.000 0.916 244 T HN 0.138 nan 8.240 nan 0.000 0.529 245 S N 2.402 118.064 115.700 -0.064 0.000 2.593 245 S HA 0.397 4.840 4.470 -0.046 0.000 0.269 245 S C 1.716 176.223 174.600 -0.156 0.000 1.334 245 S CA -0.420 57.742 58.200 -0.064 0.000 1.015 245 S CB 0.767 63.984 63.200 0.027 0.000 0.912 245 S HN 0.771 nan 8.310 nan 0.000 0.541 246 A N 2.008 124.763 122.820 -0.109 0.000 1.902 246 A HA -0.002 4.290 4.320 -0.046 0.000 0.217 246 A C 2.176 179.682 177.584 -0.130 0.000 1.181 246 A CA 1.458 53.417 52.037 -0.130 0.000 0.623 246 A CB -1.139 17.820 19.000 -0.067 0.000 0.818 246 A HN 0.870 nan 8.150 nan 0.000 0.443 247 L N -0.734 120.457 121.223 -0.054 0.000 2.013 247 L HA -0.291 4.022 4.340 -0.046 0.000 0.212 247 L C 3.128 179.867 176.870 -0.218 0.000 1.073 247 L CA 1.416 56.276 54.840 0.034 0.000 0.753 247 L CB -0.537 41.661 42.059 0.233 0.000 0.890 247 L HN 0.463 nan 8.230 nan 0.000 0.432 248 A N -0.228 122.136 122.820 -0.760 0.000 1.902 248 A HA -0.232 4.060 4.320 -0.046 0.000 0.217 248 A C 2.299 179.469 177.584 -0.690 0.000 1.181 248 A CA 1.826 52.999 52.037 -1.440 0.000 0.623 248 A CB -0.385 17.790 19.000 -1.374 0.000 0.818 248 A HN 0.328 nan 8.150 nan 0.000 0.443 249 K N -0.632 119.438 120.400 -0.551 0.000 2.063 249 K HA -0.209 4.083 4.320 -0.046 0.000 0.208 249 K C 1.802 178.235 176.600 -0.278 0.000 1.048 249 K CA 1.735 57.627 56.287 -0.658 0.000 0.928 249 K CB -0.244 31.714 32.500 -0.904 0.000 0.713 249 K HN 0.621 nan 8.250 nan 0.000 0.442 250 D N -0.147 120.166 120.400 -0.144 0.000 2.178 250 D HA -0.156 4.456 4.640 -0.046 0.000 0.202 250 D C 1.624 177.947 176.300 0.039 0.000 0.974 250 D CA 0.590 54.609 54.000 0.030 0.000 0.841 250 D CB 0.028 40.910 40.800 0.137 0.000 0.953 250 D HN 0.164 nan 8.370 nan 0.000 0.478 251 F N 0.518 120.318 119.950 -0.249 0.000 2.113 251 F HA -0.032 4.472 4.527 -0.038 0.000 0.297 251 F C 1.885 177.561 175.800 -0.206 0.000 1.103 251 F CA 1.267 58.994 58.000 -0.454 0.000 1.248 251 F CB -0.165 38.567 39.000 -0.447 0.000 0.999 251 F HN -0.041 nan 8.300 nan 0.000 0.475 252 I N 0.216 120.790 120.570 0.008 0.000 2.226 252 I HA -0.287 3.856 4.170 -0.046 0.000 0.245 252 I C 2.591 178.707 176.117 -0.001 0.000 1.100 252 I CA 1.473 62.790 61.300 0.029 0.000 1.374 252 I CB -0.479 37.664 38.000 0.239 0.000 1.057 252 I HN 0.066 nan 8.210 nan 0.000 0.413 253 R N 0.905 121.480 120.500 0.125 0.000 2.127 253 R HA -0.122 4.190 4.340 -0.046 0.000 0.238 253 R C 2.118 178.453 176.300 0.059 0.000 1.134 253 R CA 1.381 57.591 56.100 0.183 0.000 0.975 253 R CB -0.040 30.386 30.300 0.210 0.000 0.865 253 R HN 0.270 nan 8.270 nan 0.000 0.447 254 R N -0.546 119.932 120.500 -0.037 0.000 2.310 254 R HA 0.090 4.403 4.340 -0.046 0.000 0.202 254 R C 1.430 177.669 176.300 -0.103 0.000 0.933 254 R CA 0.314 56.385 56.100 -0.047 0.000 1.054 254 R CB 0.305 30.580 30.300 -0.041 0.000 0.985 254 R HN 0.253 nan 8.270 nan 0.000 0.489 255 L N -0.307 120.808 121.223 -0.180 0.000 2.500 255 L HA 0.153 4.465 4.340 -0.046 0.000 0.219 255 L C 0.676 177.453 176.870 -0.155 0.000 1.057 255 L CA 0.159 54.895 54.840 -0.174 0.000 0.854 255 L CB 0.294 42.175 42.059 -0.297 0.000 1.078 255 L HN 0.061 nan 8.230 nan 0.000 0.480 256 L N 2.046 123.105 121.223 -0.274 0.000 2.423 256 L HA 0.218 4.530 4.340 -0.046 0.000 0.249 256 L C -0.976 175.886 176.870 -0.014 0.000 1.276 256 L CA -0.200 54.328 54.840 -0.520 0.000 1.199 256 L CB -0.101 41.516 42.059 -0.736 0.000 1.407 256 L HN -0.070 nan 8.230 nan 0.000 0.410 257 V N 1.405 121.468 119.914 0.249 0.000 2.577 257 V HA 0.150 4.242 4.120 -0.046 0.000 0.303 257 V C 0.950 177.272 176.094 0.379 0.000 1.042 257 V CA -0.799 61.675 62.300 0.291 0.000 0.872 257 V CB 2.339 34.263 31.823 0.169 0.000 0.998 257 V HN 0.487 nan 8.190 nan 0.000 0.423 258 K N 2.104 122.666 120.400 0.270 0.000 2.002 258 K HA -0.135 4.158 4.320 -0.046 0.000 0.209 258 K C 0.776 177.402 176.600 0.044 0.000 1.048 258 K CA 1.505 57.861 56.287 0.114 0.000 0.930 258 K CB 0.065 32.602 32.500 0.061 0.000 0.714 258 K HN 0.780 nan 8.250 nan 0.000 0.438 259 D N 0.798 121.235 120.400 0.062 0.000 2.363 259 D HA 0.023 4.635 4.640 -0.046 0.000 0.263 259 D C -1.945 174.386 176.300 0.050 0.000 1.258 259 D CA -2.000 52.022 54.000 0.037 0.000 0.907 259 D CB 1.433 42.256 40.800 0.039 0.000 1.107 259 D HN 0.037 nan 8.370 nan 0.000 0.495 260 P HA -0.110 nan 4.420 nan 0.000 0.220 260 P C 0.778 178.107 177.300 0.048 0.000 1.148 260 P CA 1.152 64.278 63.100 0.042 0.000 0.803 260 P CB 0.245 31.953 31.700 0.013 0.000 0.782 261 K N -0.456 119.966 120.400 0.037 0.000 2.296 261 K HA -0.004 4.288 4.320 -0.046 0.000 0.200 261 K C 1.715 178.341 176.600 0.043 0.000 1.048 261 K CA 0.743 57.052 56.287 0.037 0.000 0.966 261 K CB -0.007 32.510 32.500 0.029 0.000 0.754 261 K HN 0.073 nan 8.250 nan 0.000 0.466 262 K N 0.713 121.143 120.400 0.050 0.000 2.361 262 K HA 0.053 4.345 4.320 -0.046 0.000 0.194 262 K C 0.580 177.216 176.600 0.061 0.000 1.032 262 K CA -0.034 56.285 56.287 0.053 0.000 1.048 262 K CB 0.370 32.903 32.500 0.055 0.000 0.842 262 K HN 0.058 nan 8.250 nan 0.000 0.526 263 R N 1.175 121.718 120.500 0.072 0.000 2.543 263 R HA 0.139 4.452 4.340 -0.046 0.000 0.277 263 R C 0.126 176.457 176.300 0.050 0.000 1.074 263 R CA -0.055 56.090 56.100 0.075 0.000 1.076 263 R CB 0.469 30.839 30.300 0.118 0.000 0.993 263 R HN -0.029 nan 8.270 nan 0.000 0.459 264 M N 2.882 122.494 119.600 0.019 0.000 2.251 264 M HA -0.043 4.409 4.480 -0.046 0.000 0.343 264 M C 0.827 177.145 176.300 0.029 0.000 1.245 264 M CA 0.682 55.987 55.300 0.008 0.000 1.061 264 M CB 0.703 33.271 32.600 -0.053 0.000 1.723 264 M HN 0.749 nan 8.290 nan 0.000 0.449 265 T N -0.262 114.317 114.554 0.041 0.000 2.770 265 T HA 0.190 4.513 4.350 -0.046 0.000 0.281 265 T C 0.945 175.676 174.700 0.052 0.000 0.981 265 T CA -0.864 61.275 62.100 0.065 0.000 0.955 265 T CB 0.775 69.678 68.868 0.058 0.000 1.060 265 T HN 0.608 nan 8.240 nan 0.000 0.531 266 I N 0.845 121.464 120.570 0.082 0.000 2.361 266 I HA -0.079 4.063 4.170 -0.046 0.000 0.251 266 I C 2.472 178.524 176.117 -0.109 0.000 1.133 266 I CA 1.498 62.806 61.300 0.014 0.000 1.413 266 I CB -0.709 37.304 38.000 0.022 0.000 1.073 266 I HN 0.686 nan 8.210 nan 0.000 0.424 267 Q N 0.161 119.859 119.800 -0.170 0.000 2.083 267 Q HA -0.164 4.148 4.340 -0.046 0.000 0.198 267 Q C 1.908 177.853 176.000 -0.091 0.000 0.969 267 Q CA 1.741 57.385 55.803 -0.265 0.000 0.838 267 Q CB -0.288 28.320 28.738 -0.217 0.000 0.900 267 Q HN 0.446 nan 8.270 nan 0.000 0.436 268 D N -0.056 120.334 120.400 -0.016 0.000 2.104 268 D HA -0.164 4.448 4.640 -0.046 0.000 0.194 268 D C 2.050 178.414 176.300 0.107 0.000 0.994 268 D CA 1.799 55.827 54.000 0.046 0.000 0.830 268 D CB -0.505 40.326 40.800 0.052 0.000 0.959 268 D HN 0.313 nan 8.370 nan 0.000 0.452 269 S N 0.221 115.975 115.700 0.091 0.000 2.400 269 S HA -0.131 4.311 4.470 -0.046 0.000 0.232 269 S C 2.153 176.928 174.600 0.292 0.000 1.025 269 S CA 0.714 59.035 58.200 0.202 0.000 0.993 269 S CB -0.596 62.692 63.200 0.147 0.000 0.808 269 S HN 0.246 nan 8.310 nan 0.000 0.478 270 L N 0.225 121.529 121.223 0.135 0.000 2.341 270 L HA 0.135 4.447 4.340 -0.046 0.000 0.214 270 L C 2.537 179.465 176.870 0.097 0.000 1.115 270 L CA 0.564 55.461 54.840 0.096 0.000 0.820 270 L CB -0.219 41.838 42.059 -0.003 0.000 0.944 270 L HN 0.278 nan 8.230 nan 0.000 0.452 271 Q N -1.313 118.549 119.800 0.102 0.000 2.392 271 Q HA 0.032 4.345 4.340 -0.046 0.000 0.203 271 Q C 0.545 176.628 176.000 0.137 0.000 0.917 271 Q CA 0.258 56.114 55.803 0.089 0.000 0.939 271 Q CB -0.112 28.659 28.738 0.054 0.000 1.063 271 Q HN 0.393 nan 8.270 nan 0.000 0.516 272 H N 2.994 122.149 119.070 0.142 0.000 2.848 272 H HA 0.015 4.542 4.556 -0.048 0.000 0.341 272 H C -1.580 173.858 175.328 0.184 0.000 1.060 272 H CA -1.305 54.863 56.048 0.200 0.000 1.444 272 H CB 1.429 31.407 29.762 0.360 0.000 1.446 272 H HN -0.099 nan 8.280 nan 0.000 0.583 273 P HA -0.137 nan 4.420 nan 0.000 0.228 273 P C 1.426 178.832 177.300 0.177 0.000 1.151 273 P CA 0.715 63.806 63.100 -0.016 0.000 0.770 273 P CB -0.150 31.492 31.700 -0.097 0.000 0.786 274 W N 0.869 122.316 121.300 0.245 0.000 2.436 274 W HA -0.054 4.589 4.660 -0.029 0.000 0.284 274 W C 1.806 178.332 176.519 0.012 0.000 1.225 274 W CA 0.969 58.400 57.345 0.144 0.000 1.271 274 W CB -0.354 29.192 29.460 0.144 0.000 1.114 274 W HN -0.226 nan 8.180 nan 0.000 0.559 275 I N -0.068 120.529 120.570 0.045 0.000 2.494 275 I HA -0.009 4.133 4.170 -0.046 0.000 0.250 275 I C 0.949 177.013 176.117 -0.087 0.000 1.112 275 I CA 1.094 62.301 61.300 -0.154 0.000 1.438 275 I CB -1.026 36.968 38.000 -0.010 0.000 1.111 275 I HN -0.201 nan 8.210 nan 0.000 0.431 276 K N 2.360 122.767 120.400 0.010 0.000 2.624 276 K HA 0.330 4.623 4.320 -0.046 0.000 0.200 276 K C -2.619 173.980 176.600 -0.001 0.000 1.036 276 K CA -1.807 54.478 56.287 -0.005 0.000 1.029 276 K CB 1.389 33.900 32.500 0.018 0.000 1.317 276 K HN -0.142 nan 8.250 nan 0.000 0.555 277 P HA -0.022 nan 4.420 nan 0.000 0.265 277 P C -0.235 177.060 177.300 -0.009 0.000 1.187 277 P CA 0.179 63.274 63.100 -0.008 0.000 0.766 277 P CB 0.726 32.416 31.700 -0.018 0.000 0.820 278 K N 0.883 121.279 120.400 -0.007 0.000 2.356 278 K HA 0.052 4.344 4.320 -0.046 0.000 0.195 278 K C 0.304 176.900 176.600 -0.006 0.000 1.037 278 K CA 0.667 56.950 56.287 -0.007 0.000 1.014 278 K CB 0.061 32.556 32.500 -0.009 0.000 0.815 278 K HN 0.625 nan 8.250 nan 0.000 0.507 279 D N -2.170 118.227 120.400 -0.005 0.000 2.664 279 D HA 0.002 4.615 4.640 -0.046 0.000 0.292 279 D C 0.809 177.106 176.300 -0.006 0.000 1.214 279 D CA -0.558 53.439 54.000 -0.005 0.000 0.932 279 D CB 0.503 41.301 40.800 -0.003 0.000 1.420 279 D HN -0.092 nan 8.370 nan 0.000 0.471 280 T N -3.054 111.496 114.554 -0.006 0.000 2.746 280 T HA -0.229 4.094 4.350 -0.046 0.000 0.267 280 T C 1.612 176.311 174.700 -0.002 0.000 1.039 280 T CA 1.213 63.309 62.100 -0.007 0.000 1.142 280 T CB -0.467 68.397 68.868 -0.007 0.000 0.866 280 T HN 0.334 nan 8.240 nan 0.000 0.444 281 Q N 1.333 121.134 119.800 0.001 0.000 2.065 281 Q HA -0.250 4.062 4.340 -0.046 0.000 0.213 281 Q C 2.548 178.556 176.000 0.013 0.000 1.012 281 Q CA 2.430 58.237 55.803 0.006 0.000 0.876 281 Q CB -0.516 28.225 28.738 0.005 0.000 0.954 281 Q HN 0.759 nan 8.270 nan 0.000 0.413 282 Q N -0.751 119.059 119.800 0.016 0.000 2.124 282 Q HA -0.108 4.205 4.340 -0.046 0.000 0.202 282 Q C 2.023 178.039 176.000 0.026 0.000 0.977 282 Q CA 1.295 57.117 55.803 0.032 0.000 0.850 282 Q CB -0.168 28.588 28.738 0.030 0.000 0.901 282 Q HN 0.402 nan 8.270 nan 0.000 0.429 283 A N 1.050 123.872 122.820 0.003 0.000 1.845 283 A HA -0.162 4.130 4.320 -0.046 0.000 0.215 283 A C 2.096 179.674 177.584 -0.010 0.000 1.195 283 A CA 1.114 53.142 52.037 -0.015 0.000 0.616 283 A CB -0.793 18.193 19.000 -0.023 0.000 0.832 283 A HN 0.261 nan 8.150 nan 0.000 0.443 284 L N -0.452 120.769 121.223 -0.004 0.000 1.970 284 L HA -0.218 4.094 4.340 -0.046 0.000 0.212 284 L C 2.894 179.769 176.870 0.008 0.000 1.071 284 L CA 1.672 56.510 54.840 -0.002 0.000 0.751 284 L CB -0.759 41.299 42.059 -0.002 0.000 0.889 284 L HN 0.548 nan 8.230 nan 0.000 0.432 285 S N -0.111 115.601 115.700 0.020 0.000 2.414 285 S HA -0.359 4.083 4.470 -0.046 0.000 0.241 285 S C 2.170 176.805 174.600 0.058 0.000 1.079 285 S CA 2.209 60.432 58.200 0.038 0.000 1.087 285 S CB -0.331 62.899 63.200 0.050 0.000 0.927 285 S HN 0.345 nan 8.310 nan 0.000 0.456 286 R N 0.027 120.559 120.500 0.054 0.000 2.115 286 R HA 0.077 4.389 4.340 -0.046 0.000 0.226 286 R C 2.318 178.628 176.300 0.017 0.000 1.100 286 R CA 1.426 57.560 56.100 0.056 0.000 0.980 286 R CB -0.064 30.221 30.300 -0.026 0.000 0.875 286 R HN 0.384 nan 8.270 nan 0.000 0.445 287 K N -0.849 119.550 120.400 -0.003 0.000 2.305 287 K HA 0.079 4.371 4.320 -0.046 0.000 0.199 287 K C 1.592 178.190 176.600 -0.003 0.000 1.047 287 K CA 0.900 57.179 56.287 -0.013 0.000 0.976 287 K CB 0.348 32.836 32.500 -0.021 0.000 0.765 287 K HN 0.126 nan 8.250 nan 0.000 0.474 288 A N 0.313 123.137 122.820 0.007 0.000 2.123 288 A HA 0.032 4.324 4.320 -0.046 0.000 0.214 288 A C 0.958 178.547 177.584 0.009 0.000 1.152 288 A CA 0.358 52.398 52.037 0.005 0.000 0.728 288 A CB 0.179 19.183 19.000 0.007 0.000 0.814 288 A HN 0.130 nan 8.150 nan 0.000 0.464 289 S N -0.025 115.688 115.700 0.022 0.000 2.438 289 S HA 0.669 5.112 4.470 -0.046 0.000 0.316 289 S C -0.321 174.294 174.600 0.025 0.000 1.084 289 S CA 0.021 58.239 58.200 0.030 0.000 1.107 289 S CB 0.681 63.918 63.200 0.062 0.000 0.981 289 S HN 0.802 nan 8.310 nan 0.000 0.466 290 A N 4.502 127.323 122.820 0.001 0.000 2.355 290 A HA 0.769 5.061 4.320 -0.046 0.000 0.324 290 A C -0.309 177.250 177.584 -0.041 0.000 1.117 290 A CA -0.700 51.325 52.037 -0.020 0.000 0.785 290 A CB 1.253 20.234 19.000 -0.030 0.000 1.254 290 A HN 0.735 nan 8.150 nan 0.000 0.453 291 V N 2.015 121.886 119.914 -0.071 0.000 2.843 291 V HA 0.021 4.113 4.120 -0.046 0.000 0.305 291 V C 0.838 176.871 176.094 -0.102 0.000 1.065 291 V CA -0.380 61.852 62.300 -0.114 0.000 1.116 291 V CB 0.839 32.540 31.823 -0.203 0.000 0.968 291 V HN 0.879 nan 8.190 nan 0.000 0.487 292 N N 3.289 121.931 118.700 -0.097 0.000 2.434 292 N HA 0.029 4.741 4.740 -0.046 0.000 0.273 292 N C 0.566 176.081 175.510 0.007 0.000 1.210 292 N CA -0.012 53.008 53.050 -0.051 0.000 0.992 292 N CB 0.549 39.001 38.487 -0.058 0.000 1.355 292 N HN 0.687 nan 8.380 nan 0.000 0.495 293 M N 2.192 121.789 119.600 -0.004 0.000 2.334 293 M HA 0.032 4.485 4.480 -0.046 0.000 0.266 293 M C 1.706 178.073 176.300 0.110 0.000 1.082 293 M CA 1.244 56.565 55.300 0.035 0.000 1.141 293 M CB -0.173 32.410 32.600 -0.028 0.000 1.380 293 M HN 0.566 nan 8.290 nan 0.000 0.440 294 E N -0.200 120.039 120.200 0.066 0.000 2.077 294 E HA -0.223 4.099 4.350 -0.046 0.000 0.193 294 E C 1.479 178.142 176.600 0.104 0.000 0.989 294 E CA 1.098 57.539 56.400 0.069 0.000 0.800 294 E CB 0.161 29.880 29.700 0.032 0.000 0.746 294 E HN 0.353 nan 8.360 nan 0.000 0.452 295 K N -0.123 120.350 120.400 0.121 0.000 2.186 295 K HA -0.064 4.228 4.320 -0.046 0.000 0.202 295 K C 1.957 178.683 176.600 0.211 0.000 1.052 295 K CA 0.385 56.775 56.287 0.173 0.000 0.965 295 K CB -0.425 32.202 32.500 0.211 0.000 0.746 295 K HN 0.181 nan 8.250 nan 0.000 0.457 296 F N 2.779 122.754 119.950 0.041 0.000 2.102 296 F HA -0.174 4.330 4.527 -0.039 0.000 0.298 296 F C 2.012 177.869 175.800 0.094 0.000 1.105 296 F CA 1.611 59.618 58.000 0.011 0.000 1.239 296 F CB 0.107 39.043 39.000 -0.106 0.000 0.991 296 F HN -0.128 nan 8.300 nan 0.000 0.474 297 K N 0.285 120.807 120.400 0.203 0.000 2.057 297 K HA -0.219 4.073 4.320 -0.046 0.000 0.207 297 K C 2.189 178.827 176.600 0.064 0.000 1.049 297 K CA 1.618 57.970 56.287 0.107 0.000 0.931 297 K CB -0.285 32.296 32.500 0.135 0.000 0.714 297 K HN 0.208 nan 8.250 nan 0.000 0.440 298 K N 0.389 120.850 120.400 0.101 0.000 2.103 298 K HA -0.178 4.114 4.320 -0.046 0.000 0.207 298 K C 1.981 178.645 176.600 0.107 0.000 1.048 298 K CA 1.319 57.670 56.287 0.106 0.000 0.930 298 K CB -0.112 32.461 32.500 0.120 0.000 0.716 298 K HN 0.087 nan 8.250 nan 0.000 0.444 299 F N 0.774 120.695 119.950 -0.048 0.000 2.163 299 F HA -0.045 4.454 4.527 -0.046 0.000 0.297 299 F C 1.954 177.708 175.800 -0.076 0.000 1.094 299 F CA 1.281 59.244 58.000 -0.061 0.000 1.290 299 F CB -0.274 38.660 39.000 -0.109 0.000 1.017 299 F HN 0.034 nan 8.300 nan 0.000 0.483 300 A N 0.495 123.280 122.820 -0.058 0.000 1.933 300 A HA -0.042 4.250 4.320 -0.046 0.000 0.218 300 A C 2.350 179.882 177.584 -0.088 0.000 1.175 300 A CA 1.710 53.693 52.037 -0.090 0.000 0.628 300 A CB -1.482 17.450 19.000 -0.114 0.000 0.814 300 A HN 0.507 nan 8.150 nan 0.000 0.444 301 A N -0.574 122.233 122.820 -0.022 0.000 1.897 301 A HA -0.058 4.234 4.320 -0.046 0.000 0.215 301 A C 2.243 179.921 177.584 0.157 0.000 1.181 301 A CA 1.465 53.540 52.037 0.062 0.000 0.620 301 A CB -0.443 18.647 19.000 0.150 0.000 0.821 301 A HN 0.520 nan 8.150 nan 0.000 0.443 302 R N 0.054 120.606 120.500 0.087 0.000 2.081 302 R HA -0.157 4.155 4.340 -0.046 0.000 0.235 302 R C 2.278 178.570 176.300 -0.014 0.000 1.131 302 R CA 1.858 58.010 56.100 0.086 0.000 0.960 302 R CB -0.276 30.014 30.300 -0.017 0.000 0.856 302 R HN 0.536 nan 8.270 nan 0.000 0.436 303 K N 0.774 121.034 120.400 -0.233 0.000 2.044 303 K HA -0.218 4.074 4.320 -0.046 0.000 0.210 303 K C 1.846 178.390 176.600 -0.093 0.000 1.049 303 K CA 2.013 58.148 56.287 -0.254 0.000 0.927 303 K CB 0.009 32.249 32.500 -0.434 0.000 0.713 303 K HN 0.135 nan 8.250 nan 0.000 0.443 304 K N -0.683 119.668 120.400 -0.081 0.000 2.057 304 K HA -0.155 4.137 4.320 -0.046 0.000 0.206 304 K C 1.991 178.546 176.600 -0.075 0.000 1.050 304 K CA 1.788 58.013 56.287 -0.103 0.000 0.935 304 K CB -0.218 32.177 32.500 -0.175 0.000 0.715 304 K HN 0.318 nan 8.250 nan 0.000 0.439 305 W N 1.843 123.107 121.300 -0.059 0.000 2.363 305 W HA -0.117 4.515 4.660 -0.047 0.000 0.296 305 W C 2.144 178.637 176.519 -0.043 0.000 1.212 305 W CA 0.511 57.830 57.345 -0.044 0.000 1.260 305 W CB 0.093 29.529 29.460 -0.041 0.000 1.131 305 W HN -0.068 nan 8.180 nan 0.000 0.530 306 K N 0.302 120.804 120.400 0.170 0.000 2.147 306 K HA -0.208 4.085 4.320 -0.046 0.000 0.205 306 K C 1.835 178.468 176.600 0.054 0.000 1.049 306 K CA 1.457 57.793 56.287 0.082 0.000 0.936 306 K CB -0.460 32.055 32.500 0.024 0.000 0.722 306 K HN 0.354 nan 8.250 nan 0.000 0.446 307 Q N 0.347 120.166 119.800 0.031 0.000 2.062 307 Q HA -0.058 4.254 4.340 -0.046 0.000 0.196 307 Q C 1.996 178.003 176.000 0.012 0.000 0.967 307 Q CA 1.425 57.234 55.803 0.010 0.000 0.832 307 Q CB 0.172 28.901 28.738 -0.015 0.000 0.899 307 Q HN 0.089 nan 8.270 nan 0.000 0.442 308 S N -0.239 115.469 115.700 0.014 0.000 2.356 308 S HA -0.142 4.300 4.470 -0.046 0.000 0.223 308 S C 1.964 176.593 174.600 0.049 0.000 1.032 308 S CA 1.296 59.504 58.200 0.014 0.000 1.005 308 S CB -0.358 62.836 63.200 -0.009 0.000 0.867 308 S HN 0.250 nan 8.310 nan 0.000 0.449 309 V N 2.186 122.153 119.914 0.089 0.000 2.231 309 V HA -0.237 3.855 4.120 -0.046 0.000 0.248 309 V C 2.559 178.679 176.094 0.044 0.000 1.054 309 V CA 2.062 64.408 62.300 0.078 0.000 1.015 309 V CB -0.648 31.226 31.823 0.085 0.000 0.638 309 V HN 0.418 nan 8.190 nan 0.000 0.444 310 R N -0.502 120.020 120.500 0.037 0.000 2.139 310 R HA -0.210 4.103 4.340 -0.046 0.000 0.243 310 R C 2.316 178.625 176.300 0.014 0.000 1.145 310 R CA 1.932 58.046 56.100 0.023 0.000 0.976 310 R CB -0.322 29.991 30.300 0.022 0.000 0.866 310 R HN 0.545 nan 8.270 nan 0.000 0.449 311 L N 0.375 121.605 121.223 0.011 0.000 2.023 311 L HA -0.133 4.179 4.340 -0.046 0.000 0.205 311 L C 2.289 179.161 176.870 0.004 0.000 1.073 311 L CA 1.286 56.126 54.840 0.001 0.000 0.745 311 L CB -0.182 41.874 42.059 -0.006 0.000 0.900 311 L HN 0.237 nan 8.230 nan 0.000 0.435 312 I N -0.250 120.328 120.570 0.014 0.000 2.208 312 I HA -0.327 3.815 4.170 -0.046 0.000 0.245 312 I C 2.781 178.906 176.117 0.014 0.000 1.097 312 I CA 1.574 62.883 61.300 0.016 0.000 1.363 312 I CB -0.348 37.669 38.000 0.028 0.000 1.051 312 I HN 0.435 nan 8.210 nan 0.000 0.413 313 S N 1.227 116.937 115.700 0.016 0.000 2.382 313 S HA -0.203 4.239 4.470 -0.046 0.000 0.228 313 S C 2.071 176.676 174.600 0.008 0.000 1.027 313 S CA 1.114 59.322 58.200 0.013 0.000 0.991 313 S CB -0.847 62.361 63.200 0.015 0.000 0.823 313 S HN 0.533 nan 8.310 nan 0.000 0.469 314 L N 0.921 122.148 121.223 0.005 0.000 2.027 314 L HA -0.050 4.262 4.340 -0.046 0.000 0.206 314 L C 2.535 179.405 176.870 -0.001 0.000 1.074 314 L CA 1.844 56.684 54.840 0.001 0.000 0.745 314 L CB -0.908 41.149 42.059 -0.004 0.000 0.898 314 L HN 0.417 nan 8.230 nan 0.000 0.433 315 C N 0.118 119.417 119.300 -0.001 0.000 2.413 315 C HA -0.167 4.265 4.460 -0.046 0.000 0.276 315 C C 2.784 177.776 174.990 0.002 0.000 1.248 315 C CA 1.065 60.083 59.018 -0.001 0.000 1.742 315 C CB -0.955 26.784 27.740 -0.002 0.000 2.017 315 C HN 0.626 nan 8.230 nan 0.000 0.481 316 Q N -0.006 119.797 119.800 0.005 0.000 2.020 316 Q HA -0.180 4.132 4.340 -0.046 0.000 0.202 316 Q C 2.520 178.523 176.000 0.005 0.000 0.982 316 Q CA 1.372 57.179 55.803 0.006 0.000 0.838 316 Q CB -0.314 28.429 28.738 0.008 0.000 0.899 316 Q HN 0.638 nan 8.270 nan 0.000 0.423 317 R N 0.259 120.762 120.500 0.004 0.000 2.103 317 R HA -0.173 4.139 4.340 -0.046 0.000 0.242 317 R C 2.311 178.613 176.300 0.004 0.000 1.142 317 R CA 1.292 57.394 56.100 0.004 0.000 0.960 317 R CB -0.305 29.997 30.300 0.003 0.000 0.858 317 R HN 0.242 nan 8.270 nan 0.000 0.439 318 L N -0.600 120.625 121.223 0.004 0.000 2.095 318 L HA -0.089 4.223 4.340 -0.046 0.000 0.204 318 L C 2.544 179.417 176.870 0.005 0.000 1.080 318 L CA 0.861 55.703 54.840 0.004 0.000 0.759 318 L CB -0.379 41.683 42.059 0.004 0.000 0.914 318 L HN 0.159 nan 8.230 nan 0.000 0.439 319 S N 0.207 115.909 115.700 0.004 0.000 2.441 319 S HA -0.179 4.264 4.470 -0.046 0.000 0.242 319 S C 1.497 176.100 174.600 0.005 0.000 1.018 319 S CA 1.176 59.378 58.200 0.004 0.000 0.988 319 S CB -0.312 62.891 63.200 0.004 0.000 0.778 319 S HN 0.404 nan 8.310 nan 0.000 0.498 320 R N 0.000 120.503 120.500 0.004 0.000 2.786 320 R HA 0.000 4.312 4.340 -0.046 0.000 0.208 320 R CA 0.000 56.102 56.100 0.004 0.000 0.921 320 R CB 0.000 30.302 30.300 0.004 0.000 0.687 320 R HN 0.000 nan 8.270 nan 0.000 0.535