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 3bze_1_E DATA FIRST_RESID 2 DATA SEQUENCE SHSLKYFHTS VSRPGRGEPR FISVGYVDDT QFVRFDNDAA SPRMVPRAPW DATA SEQUENCE MEQEGSEYWD RETRSARDTA QIFRVNLRTL RGYYNQSEAG SHTLQWMHGc DATA SEQUENCE ELGPDRRFLR GYEQFAYDGK DYLTLNEDLR SWTAVDTAAQ ISEQKSNDAS DATA SEQUENCE EAEHQRAYLE DTcVEWLHKY LEKGKETLLH LEPPKTHVTH HPISDHEATL DATA SEQUENCE RcWALGFYPA EITLTWQQDG XXXXXXTELV ETRPAGDGTF QKWAAVVVPS DATA SEQUENCE GEEQRYTcHV QHEGLPEPVT LRW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.332 174.600 -0.446 0.000 1.055 2 S CA 0.000 58.064 58.200 -0.227 0.000 1.107 2 S CB 0.000 63.108 63.200 -0.153 0.000 0.593 3 H N 1.059 120.131 119.070 0.004 0.000 2.869 3 H HA 0.850 5.406 4.556 0.000 0.000 0.342 3 H C -0.354 174.991 175.328 0.028 0.000 1.250 3 H CA -0.581 55.480 56.048 0.021 0.000 1.217 3 H CB 1.855 31.629 29.762 0.020 0.000 1.917 3 H HN 0.737 nan 8.280 nan 0.000 0.586 4 S N 0.537 116.366 115.700 0.215 0.000 2.552 4 S HA 0.429 4.899 4.470 0.000 0.000 0.272 4 S C -1.870 172.853 174.600 0.206 0.000 1.150 4 S CA -0.898 57.405 58.200 0.172 0.000 0.849 4 S CB 2.030 65.328 63.200 0.162 0.000 1.113 4 S HN 0.364 nan 8.310 nan 0.000 0.458 5 L N 1.690 123.037 121.223 0.207 0.000 2.372 5 L HA 0.740 5.080 4.340 0.000 0.000 0.274 5 L C -1.173 175.849 176.870 0.252 0.000 0.988 5 L CA -0.113 54.892 54.840 0.274 0.000 0.833 5 L CB 1.011 43.283 42.059 0.356 0.000 1.236 5 L HN 0.909 nan 8.230 nan 0.000 0.410 6 K N 4.286 124.806 120.400 0.200 0.000 2.435 6 K HA 0.653 4.973 4.320 0.000 0.000 0.251 6 K C -1.760 174.747 176.600 -0.154 0.000 0.954 6 K CA -0.757 55.549 56.287 0.031 0.000 0.820 6 K CB 2.410 34.900 32.500 -0.016 0.000 1.292 6 K HN 0.283 nan 8.250 nan 0.000 0.436 7 Y N 0.286 120.233 120.300 -0.588 0.000 2.512 7 Y HA 0.485 5.035 4.550 0.000 0.000 0.348 7 Y C -1.040 174.148 175.900 -1.187 0.000 0.990 7 Y CA -0.887 56.797 58.100 -0.694 0.000 1.033 7 Y CB 1.646 39.652 38.460 -0.757 0.000 1.259 7 Y HN 0.407 nan 8.280 nan 0.000 0.461 8 F N 2.768 122.459 119.950 -0.431 0.000 2.496 8 F HA 0.406 4.933 4.527 0.000 0.000 0.341 8 F C -0.279 175.269 175.800 -0.420 0.000 1.134 8 F CA -0.891 56.909 58.000 -0.334 0.000 0.968 8 F CB 0.908 39.834 39.000 -0.125 0.000 1.205 8 F HN 0.409 nan 8.300 nan 0.000 0.436 9 H N 1.845 120.943 119.070 0.048 0.000 2.457 9 H HA 0.580 5.136 4.556 0.000 0.000 0.335 9 H C -0.613 174.742 175.328 0.045 0.000 1.115 9 H CA -0.573 55.465 56.048 -0.017 0.000 1.219 9 H CB 1.997 31.823 29.762 0.107 0.000 1.471 9 H HN 0.418 nan 8.280 nan 0.000 0.491 10 T N 1.693 116.195 114.554 -0.087 0.000 2.928 10 T HA 0.241 4.591 4.350 0.000 0.000 0.296 10 T C -0.261 174.396 174.700 -0.072 0.000 1.000 10 T CA -0.713 61.396 62.100 0.014 0.000 0.989 10 T CB 1.839 70.716 68.868 0.017 0.000 1.005 10 T HN 0.507 nan 8.240 nan 0.000 0.442 11 S N 2.503 118.322 115.700 0.199 0.000 2.605 11 S HA 0.725 5.195 4.470 0.000 0.000 0.308 11 S C -0.913 173.823 174.600 0.227 0.000 1.113 11 S CA -0.503 57.878 58.200 0.301 0.000 1.049 11 S CB 0.622 64.193 63.200 0.618 0.000 1.001 11 S HN 0.499 nan 8.310 nan 0.000 0.480 12 V N 4.635 124.652 119.914 0.171 0.000 2.540 12 V HA 0.586 4.706 4.120 0.000 0.000 0.302 12 V C 0.134 176.298 176.094 0.116 0.000 1.035 12 V CA -0.881 61.490 62.300 0.119 0.000 0.873 12 V CB 1.908 33.771 31.823 0.067 0.000 0.992 12 V HN 0.977 nan 8.190 nan 0.000 0.428 13 S N 4.562 120.326 115.700 0.107 0.000 2.537 13 S HA 0.683 5.153 4.470 0.000 0.000 0.275 13 S C -0.243 174.388 174.600 0.052 0.000 1.272 13 S CA -0.868 57.389 58.200 0.096 0.000 1.050 13 S CB 0.896 64.172 63.200 0.126 0.000 0.961 13 S HN 0.732 nan 8.310 nan 0.000 0.496 14 R N 2.582 123.110 120.500 0.046 0.000 2.564 14 R HA 0.369 4.709 4.340 0.000 0.000 0.282 14 R C -2.561 173.753 176.300 0.023 0.000 1.573 14 R CA -1.780 54.335 56.100 0.024 0.000 1.588 14 R CB 0.262 30.576 30.300 0.024 0.000 1.154 14 R HN 0.365 nan 8.270 nan 0.000 0.606 15 P HA -0.301 nan 4.420 nan 0.000 0.226 15 P C 1.107 178.418 177.300 0.018 0.000 1.154 15 P CA 2.109 65.224 63.100 0.024 0.000 0.918 15 P CB 0.276 31.987 31.700 0.018 0.000 0.790 16 G N -2.690 106.117 108.800 0.011 0.000 2.887 16 G HA2 -0.032 3.928 3.960 0.000 0.000 0.211 16 G HA3 -0.032 3.928 3.960 0.000 0.000 0.211 16 G C 1.080 175.986 174.900 0.010 0.000 1.152 16 G CA -0.029 45.077 45.100 0.009 0.000 0.769 16 G HN 0.138 nan 8.290 nan 0.000 0.541 17 R N 0.322 120.830 120.500 0.012 0.000 2.696 17 R HA 0.487 4.827 4.340 0.000 0.000 0.355 17 R C 0.954 177.265 176.300 0.018 0.000 1.138 17 R CA 0.287 56.395 56.100 0.012 0.000 1.059 17 R CB 0.314 30.620 30.300 0.010 0.000 1.380 17 R HN 0.394 nan 8.270 nan 0.000 0.578 18 G N 0.210 109.022 108.800 0.021 0.000 2.587 18 G HA2 -0.255 3.705 3.960 0.000 0.000 0.212 18 G HA3 -0.255 3.705 3.960 0.000 0.000 0.212 18 G C -0.684 174.237 174.900 0.035 0.000 1.327 18 G CA -0.836 44.279 45.100 0.025 0.000 0.898 18 G HN 0.319 nan 8.290 nan 0.000 0.551 19 E N 2.091 122.314 120.200 0.039 0.000 2.436 19 E HA 0.283 4.633 4.350 0.000 0.000 0.262 19 E C -1.573 175.071 176.600 0.073 0.000 1.063 19 E CA -0.317 56.115 56.400 0.053 0.000 0.944 19 E CB 0.422 30.153 29.700 0.052 0.000 0.950 19 E HN 0.413 nan 8.360 nan 0.000 0.444 20 P HA -0.054 nan 4.420 nan 0.000 0.266 20 P C -0.675 176.719 177.300 0.157 0.000 1.195 20 P CA 0.184 63.359 63.100 0.125 0.000 0.768 20 P CB 0.555 32.345 31.700 0.151 0.000 0.838 21 R N 2.856 123.445 120.500 0.148 0.000 2.340 21 R HA 0.331 4.671 4.340 0.000 0.000 0.300 21 R C -0.996 175.452 176.300 0.246 0.000 1.069 21 R CA -0.488 55.708 56.100 0.159 0.000 0.984 21 R CB -0.362 29.994 30.300 0.094 0.000 1.003 21 R HN 0.491 nan 8.270 nan 0.000 0.459 22 F N 5.359 125.397 119.950 0.147 0.000 2.493 22 F HA 0.532 5.059 4.527 0.000 0.000 0.329 22 F C -0.796 175.150 175.800 0.243 0.000 1.126 22 F CA -0.753 57.367 58.000 0.199 0.000 0.937 22 F CB 0.994 40.115 39.000 0.203 0.000 1.146 22 F HN 0.350 nan 8.300 nan 0.000 0.442 23 I N 4.112 124.468 120.570 -0.358 0.000 2.647 23 I HA 0.490 4.660 4.170 0.000 0.000 0.295 23 I C -0.914 175.067 176.117 -0.225 0.000 1.078 23 I CA -0.654 60.584 61.300 -0.104 0.000 1.048 23 I CB 2.447 40.419 38.000 -0.046 0.000 1.239 23 I HN 0.454 nan 8.210 nan 0.000 0.421 24 S N 3.859 119.616 115.700 0.095 0.000 2.571 24 S HA 0.705 5.175 4.470 0.000 0.000 0.284 24 S C -0.841 173.817 174.600 0.097 0.000 1.128 24 S CA -0.706 57.571 58.200 0.128 0.000 0.970 24 S CB 2.352 65.799 63.200 0.413 0.000 1.039 24 S HN 0.474 nan 8.310 nan 0.000 0.485 25 V N 0.042 119.977 119.914 0.035 0.000 2.709 25 V HA 1.035 5.155 4.120 0.000 0.000 0.308 25 V C 0.079 176.136 176.094 -0.063 0.000 1.062 25 V CA -0.687 61.607 62.300 -0.010 0.000 0.901 25 V CB 1.361 33.213 31.823 0.048 0.000 1.003 25 V HN 0.912 nan 8.190 nan 0.000 0.425 26 G N 2.514 111.051 108.800 -0.439 0.000 2.400 26 G HA2 0.720 4.680 3.960 0.000 0.000 0.333 26 G HA3 0.720 4.680 3.960 0.000 0.000 0.333 26 G C -1.884 172.690 174.900 -0.543 0.000 1.143 26 G CA -0.681 43.863 45.100 -0.926 0.000 0.914 26 G HN 0.680 nan 8.290 nan 0.000 0.480 27 Y N -0.223 120.025 120.300 -0.085 0.000 2.512 27 Y HA 0.509 5.059 4.550 0.000 0.000 0.348 27 Y C -0.251 175.875 175.900 0.376 0.000 0.990 27 Y CA -0.818 57.455 58.100 0.288 0.000 1.033 27 Y CB 2.941 41.555 38.460 0.256 0.000 1.259 27 Y HN 0.352 nan 8.280 nan 0.000 0.461 28 V N 4.224 124.445 119.914 0.512 0.000 2.349 28 V HA 0.291 4.411 4.120 0.000 0.000 0.284 28 V C -0.330 175.993 176.094 0.380 0.000 1.014 28 V CA -0.714 61.771 62.300 0.307 0.000 0.826 28 V CB 0.553 32.462 31.823 0.142 0.000 1.009 28 V HN 0.984 nan 8.190 nan 0.000 0.431 29 D N 3.249 123.852 120.400 0.338 0.000 3.996 29 D HA -0.231 4.409 4.640 0.000 0.000 0.140 29 D C 0.555 177.059 176.300 0.340 0.000 0.829 29 D CA 1.828 56.004 54.000 0.294 0.000 1.111 29 D CB -0.324 40.662 40.800 0.311 0.000 0.516 29 D HN 0.647 nan 8.370 nan 0.000 0.517 30 D N 0.855 121.477 120.400 0.369 0.000 2.427 30 D HA 0.171 4.811 4.640 0.000 0.000 0.224 30 D C -0.346 176.380 176.300 0.709 0.000 1.157 30 D CA 0.428 54.695 54.000 0.444 0.000 0.828 30 D CB 0.254 41.169 40.800 0.191 0.000 0.974 30 D HN 0.062 nan 8.370 nan 0.000 0.498 31 T N 0.765 115.711 114.554 0.653 0.000 2.815 31 T HA 0.177 4.527 4.350 0.000 0.000 0.289 31 T C -0.015 174.852 174.700 0.279 0.000 1.000 31 T CA -0.580 61.814 62.100 0.490 0.000 0.958 31 T CB 2.498 71.643 68.868 0.462 0.000 0.944 31 T HN -0.058 nan 8.240 nan 0.000 0.442 32 Q N 2.511 122.257 119.800 -0.090 0.000 2.313 32 Q HA 0.271 4.611 4.340 0.000 0.000 0.266 32 Q C -0.185 175.713 176.000 -0.170 0.000 0.989 32 Q CA -0.096 55.368 55.803 -0.565 0.000 0.890 32 Q CB 0.310 28.628 28.738 -0.701 0.000 1.200 32 Q HN 0.833 nan 8.270 nan 0.000 0.396 33 F N 2.692 122.417 119.950 -0.375 0.000 2.767 33 F HA 0.332 4.859 4.527 0.000 0.000 0.323 33 F C -0.529 175.073 175.800 -0.329 0.000 1.091 33 F CA -0.355 57.383 58.000 -0.436 0.000 1.192 33 F CB 0.297 38.932 39.000 -0.609 0.000 1.056 33 F HN 0.201 nan 8.300 nan 0.000 0.571 34 V N -0.074 119.364 119.914 -0.793 0.000 3.253 34 V HA 0.924 5.044 4.120 0.000 0.000 0.300 34 V C -1.197 174.701 176.094 -0.328 0.000 1.398 34 V CA -0.982 61.028 62.300 -0.482 0.000 1.067 34 V CB 1.880 33.447 31.823 -0.426 0.000 1.102 34 V HN 0.681 nan 8.190 nan 0.000 0.455 35 R N 0.744 121.165 120.500 -0.132 0.000 2.753 35 R HA 0.801 5.141 4.340 0.000 0.000 0.272 35 R C -2.356 174.008 176.300 0.108 0.000 1.034 35 R CA -0.454 55.627 56.100 -0.032 0.000 0.869 35 R CB 1.095 31.337 30.300 -0.096 0.000 1.264 35 R HN 1.562 nan 8.270 nan 0.000 0.481 36 F N 1.605 121.564 119.950 0.014 0.000 2.581 36 F HA 0.618 5.145 4.527 0.000 0.000 0.311 36 F C -1.789 174.057 175.800 0.077 0.000 1.113 36 F CA -0.628 57.411 58.000 0.064 0.000 0.935 36 F CB 2.499 41.590 39.000 0.152 0.000 1.232 36 F HN 0.697 nan 8.300 nan 0.000 0.445 37 D N 4.484 124.573 120.400 -0.518 0.000 2.375 37 D HA 0.144 4.784 4.640 0.000 0.000 0.241 37 D C -0.456 175.595 176.300 -0.415 0.000 1.361 37 D CA -0.320 53.523 54.000 -0.261 0.000 0.995 37 D CB 0.691 41.401 40.800 -0.150 0.000 1.312 37 D HN 0.680 nan 8.370 nan 0.000 0.576 38 N N 2.042 120.621 118.700 -0.201 0.000 2.535 38 N HA -0.038 4.702 4.740 0.000 0.000 0.203 38 N C 0.226 175.707 175.510 -0.048 0.000 1.301 38 N CA 0.212 53.195 53.050 -0.112 0.000 0.859 38 N CB 0.397 38.984 38.487 0.167 0.000 1.055 38 N HN 0.215 nan 8.380 nan 0.000 0.457 39 D N -1.290 119.068 120.400 -0.070 0.000 2.500 39 D HA 0.358 4.998 4.640 0.000 0.000 0.218 39 D C 0.381 176.640 176.300 -0.068 0.000 1.140 39 D CA -0.109 53.866 54.000 -0.040 0.000 0.830 39 D CB 0.559 41.352 40.800 -0.012 0.000 1.055 39 D HN 0.382 nan 8.370 nan 0.000 0.512 40 A N 0.098 122.850 122.820 -0.113 0.000 2.250 40 A HA 0.656 4.976 4.320 0.000 0.000 0.283 40 A C 1.544 179.065 177.584 -0.105 0.000 1.206 40 A CA 0.377 52.346 52.037 -0.113 0.000 0.840 40 A CB 0.104 19.015 19.000 -0.148 0.000 1.220 40 A HN 0.118 nan 8.150 nan 0.000 0.505 41 A N -0.800 121.962 122.820 -0.096 0.000 1.929 41 A HA 0.191 4.511 4.320 0.000 0.000 0.216 41 A C 1.495 179.026 177.584 -0.089 0.000 1.176 41 A CA 1.848 53.837 52.037 -0.080 0.000 0.628 41 A CB -0.450 18.508 19.000 -0.070 0.000 0.816 41 A HN 0.937 nan 8.150 nan 0.000 0.444 42 S N 0.825 116.455 115.700 -0.117 0.000 2.516 42 S HA 0.485 4.955 4.470 0.000 0.000 0.268 42 S C -2.897 171.597 174.600 -0.178 0.000 1.251 42 S CA -1.436 56.693 58.200 -0.120 0.000 1.153 42 S CB 0.389 63.519 63.200 -0.118 0.000 1.009 42 S HN 0.047 nan 8.310 nan 0.000 0.479 43 P HA 0.195 nan 4.420 nan 0.000 0.249 43 P C -0.467 176.722 177.300 -0.185 0.000 1.737 43 P CA 0.160 63.084 63.100 -0.295 0.000 1.128 43 P CB -0.349 31.253 31.700 -0.163 0.000 1.942 44 R N 0.435 120.812 120.500 -0.204 0.000 2.733 44 R HA 0.583 4.923 4.340 0.000 0.000 0.272 44 R C -0.940 175.460 176.300 0.167 0.000 1.029 44 R CA -1.297 54.888 56.100 0.140 0.000 0.888 44 R CB 0.432 30.805 30.300 0.122 0.000 1.251 44 R HN -0.071 nan 8.270 nan 0.000 0.464 45 M N 2.326 122.171 119.600 0.409 0.000 2.238 45 M HA 0.195 4.675 4.480 0.000 0.000 0.350 45 M C -0.663 175.607 176.300 -0.050 0.000 1.321 45 M CA 0.078 55.567 55.300 0.315 0.000 1.097 45 M CB 0.842 33.696 32.600 0.422 0.000 1.713 45 M HN 0.520 nan 8.290 nan 0.000 0.455 46 V N 3.609 123.380 119.914 -0.238 0.000 3.102 46 V HA 0.851 4.971 4.120 0.000 0.000 0.312 46 V C -2.850 172.894 176.094 -0.582 0.000 1.135 46 V CA -2.395 59.541 62.300 -0.607 0.000 1.022 46 V CB 1.674 33.262 31.823 -0.392 0.000 1.056 46 V HN 0.736 nan 8.190 nan 0.000 0.436 47 P HA 0.482 nan 4.420 nan 0.000 0.271 47 P C -0.371 176.777 177.300 -0.254 0.000 1.216 47 P CA -0.222 62.675 63.100 -0.338 0.000 0.776 47 P CB 0.448 31.993 31.700 -0.258 0.000 0.881 48 R N 1.194 121.554 120.500 -0.233 0.000 2.538 48 R HA 0.510 4.850 4.340 0.000 0.000 0.372 48 R C -0.384 175.785 176.300 -0.219 0.000 0.950 48 R CA -0.178 55.792 56.100 -0.217 0.000 1.168 48 R CB 0.663 30.823 30.300 -0.234 0.000 1.542 48 R HN 0.461 nan 8.270 nan 0.000 0.536 49 A N 0.928 123.568 122.820 -0.300 0.000 2.455 49 A HA 0.622 4.942 4.320 0.000 0.000 0.300 49 A C -2.309 175.045 177.584 -0.384 0.000 1.040 49 A CA -1.223 50.573 52.037 -0.403 0.000 0.697 49 A CB 2.031 20.529 19.000 -0.837 0.000 1.265 49 A HN -0.191 nan 8.150 nan 0.000 0.407 50 P HA -0.153 nan 4.420 nan 0.000 0.216 50 P C 1.201 178.512 177.300 0.019 0.000 1.153 50 P CA 1.577 64.655 63.100 -0.037 0.000 0.858 50 P CB -0.078 31.659 31.700 0.061 0.000 0.789 51 W N -2.274 119.061 121.300 0.059 0.000 3.124 51 W HA 0.094 4.754 4.660 0.000 0.000 0.248 51 W C 0.312 176.893 176.519 0.102 0.000 1.323 51 W CA 0.338 57.722 57.345 0.065 0.000 1.450 51 W CB -1.227 28.260 29.460 0.046 0.000 1.108 51 W HN 0.030 nan 8.180 nan 0.000 0.717 52 M N 0.069 119.640 119.600 -0.048 0.000 2.260 52 M HA 0.077 4.557 4.480 0.000 0.000 0.326 52 M C 1.053 177.464 176.300 0.185 0.000 0.930 52 M CA 0.308 55.631 55.300 0.039 0.000 1.051 52 M CB -0.186 32.382 32.600 -0.053 0.000 1.748 52 M HN 0.001 nan 8.290 nan 0.000 0.606 53 E N 1.507 121.776 120.200 0.114 0.000 2.533 53 E HA -0.128 4.222 4.350 0.000 0.000 0.201 53 E C 1.381 178.077 176.600 0.158 0.000 1.097 53 E CA 0.498 56.978 56.400 0.133 0.000 0.887 53 E CB 0.141 29.873 29.700 0.053 0.000 0.855 53 E HN 0.363 nan 8.360 nan 0.000 0.540 54 Q N 0.355 120.247 119.800 0.154 0.000 2.172 54 Q HA 0.122 4.462 4.340 0.000 0.000 0.217 54 Q C -0.342 175.721 176.000 0.105 0.000 0.832 54 Q CA 0.040 55.917 55.803 0.123 0.000 1.010 54 Q CB 0.284 29.082 28.738 0.100 0.000 1.133 54 Q HN -0.071 nan 8.270 nan 0.000 0.489 55 E N 1.320 121.593 120.200 0.122 0.000 2.338 55 E HA 0.501 4.851 4.350 0.000 0.000 0.272 55 E C -0.049 176.553 176.600 0.003 0.000 1.029 55 E CA 0.151 56.508 56.400 -0.071 0.000 0.872 55 E CB 0.939 30.322 29.700 -0.529 0.000 1.015 55 E HN 0.407 nan 8.360 nan 0.000 0.417 56 G N 1.757 110.532 108.800 -0.041 0.000 2.484 56 G HA2 0.038 3.998 3.960 0.000 0.000 0.235 56 G HA3 0.038 3.998 3.960 0.000 0.000 0.235 56 G C 0.702 175.612 174.900 0.017 0.000 1.282 56 G CA -0.116 45.001 45.100 0.029 0.000 0.857 56 G HN 0.510 nan 8.290 nan 0.000 0.571 57 S N 0.228 115.996 115.700 0.114 0.000 2.406 57 S HA -0.090 4.380 4.470 0.000 0.000 0.224 57 S C 1.972 176.653 174.600 0.136 0.000 1.030 57 S CA 0.871 59.187 58.200 0.193 0.000 0.958 57 S CB -0.191 63.146 63.200 0.229 0.000 0.811 57 S HN 0.848 nan 8.310 nan 0.000 0.489 58 E N 0.318 120.578 120.200 0.100 0.000 2.301 58 E HA -0.280 4.070 4.350 0.000 0.000 0.202 58 E C 1.553 178.185 176.600 0.053 0.000 1.017 58 E CA 1.122 57.569 56.400 0.079 0.000 0.831 58 E CB -0.184 29.560 29.700 0.073 0.000 0.742 58 E HN 0.738 nan 8.360 nan 0.000 0.491 59 Y N -0.995 119.218 120.300 -0.144 0.000 2.184 59 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 59 Y C 1.601 177.338 175.900 -0.271 0.000 1.129 59 Y CA 1.725 59.646 58.100 -0.298 0.000 1.144 59 Y CB -0.415 37.725 38.460 -0.533 0.000 0.995 59 Y HN 0.094 nan 8.280 nan 0.000 0.513 60 W N 0.909 122.379 121.300 0.283 0.000 2.388 60 W HA -0.168 4.492 4.660 0.000 0.000 0.294 60 W C 2.041 178.586 176.519 0.043 0.000 1.212 60 W CA 0.625 58.072 57.345 0.169 0.000 1.271 60 W CB -0.158 29.411 29.460 0.181 0.000 1.126 60 W HN 0.069 nan 8.180 nan 0.000 0.535 61 D N -0.033 120.505 120.400 0.229 0.000 2.117 61 D HA -0.166 4.474 4.640 0.000 0.000 0.198 61 D C 2.186 178.505 176.300 0.032 0.000 0.982 61 D CA 1.067 55.141 54.000 0.124 0.000 0.828 61 D CB -0.464 40.392 40.800 0.093 0.000 0.967 61 D HN 0.047 nan 8.370 nan 0.000 0.464 62 R N 1.177 121.652 120.500 -0.042 0.000 2.066 62 R HA -0.111 4.230 4.340 0.000 0.000 0.232 62 R C 1.701 177.896 176.300 -0.176 0.000 1.131 62 R CA 1.056 57.083 56.100 -0.122 0.000 0.955 62 R CB -0.127 30.070 30.300 -0.172 0.000 0.851 62 R HN 0.031 nan 8.270 nan 0.000 0.432 63 E N 0.077 120.132 120.200 -0.241 0.000 2.153 63 E HA -0.101 4.249 4.350 0.000 0.000 0.194 63 E C 1.880 178.433 176.600 -0.079 0.000 0.988 63 E CA 1.558 57.831 56.400 -0.211 0.000 0.811 63 E CB -0.348 29.233 29.700 -0.199 0.000 0.746 63 E HN 0.363 nan 8.360 nan 0.000 0.466 64 T N 0.652 115.224 114.554 0.030 0.000 2.821 64 T HA -0.117 4.234 4.350 0.000 0.000 0.267 64 T C 1.941 176.596 174.700 -0.074 0.000 1.046 64 T CA 1.124 63.266 62.100 0.070 0.000 1.139 64 T CB -0.006 68.965 68.868 0.172 0.000 0.871 64 T HN 0.125 nan 8.240 nan 0.000 0.454 65 R N 0.698 121.147 120.500 -0.084 0.000 2.066 65 R HA -0.049 4.291 4.340 0.000 0.000 0.232 65 R C 2.694 178.876 176.300 -0.197 0.000 1.131 65 R CA 1.460 57.490 56.100 -0.117 0.000 0.955 65 R CB -0.248 29.996 30.300 -0.092 0.000 0.851 65 R HN 0.210 nan 8.270 nan 0.000 0.432 66 S N 0.267 115.836 115.700 -0.218 0.000 2.356 66 S HA -0.149 4.321 4.470 0.000 0.000 0.223 66 S C 1.933 176.317 174.600 -0.360 0.000 1.032 66 S CA 1.266 59.310 58.200 -0.260 0.000 1.005 66 S CB -0.207 62.840 63.200 -0.256 0.000 0.867 66 S HN 0.557 nan 8.310 nan 0.000 0.449 67 A N 1.653 124.200 122.820 -0.456 0.000 1.902 67 A HA -0.087 4.233 4.320 0.000 0.000 0.217 67 A C 2.142 179.154 177.584 -0.953 0.000 1.181 67 A CA 1.231 52.809 52.037 -0.764 0.000 0.623 67 A CB -0.420 17.825 19.000 -1.260 0.000 0.818 67 A HN 0.404 nan 8.150 nan 0.000 0.443 68 R N -0.394 119.704 120.500 -0.671 0.000 2.092 68 R HA -0.091 4.249 4.340 0.000 0.000 0.231 68 R C 1.473 177.536 176.300 -0.395 0.000 1.119 68 R CA 1.371 57.208 56.100 -0.439 0.000 0.970 68 R CB -0.302 29.887 30.300 -0.186 0.000 0.864 68 R HN 0.489 nan 8.270 nan 0.000 0.440 69 D N -0.305 119.888 120.400 -0.346 0.000 2.117 69 D HA -0.094 4.546 4.640 0.000 0.000 0.198 69 D C 1.760 177.854 176.300 -0.344 0.000 0.982 69 D CA 1.390 55.225 54.000 -0.275 0.000 0.828 69 D CB -0.293 40.379 40.800 -0.212 0.000 0.967 69 D HN 0.134 nan 8.370 nan 0.000 0.464 70 T N 0.979 115.243 114.554 -0.483 0.000 2.746 70 T HA -0.118 4.232 4.350 0.000 0.000 0.267 70 T C 2.052 176.242 174.700 -0.850 0.000 1.039 70 T CA 1.515 63.247 62.100 -0.614 0.000 1.142 70 T CB -0.270 68.212 68.868 -0.644 0.000 0.866 70 T HN 0.191 nan 8.240 nan 0.000 0.444 71 A N 1.326 123.422 122.820 -1.206 0.000 1.902 71 A HA -0.161 4.159 4.320 0.000 0.000 0.217 71 A C 2.383 179.766 177.584 -0.336 0.000 1.181 71 A CA 1.292 52.680 52.037 -1.081 0.000 0.623 71 A CB -0.604 17.811 19.000 -0.974 0.000 0.818 71 A HN 0.339 nan 8.150 nan 0.000 0.443 72 Q N -0.448 119.187 119.800 -0.276 0.000 2.030 72 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 72 Q C 2.196 178.161 176.000 -0.059 0.000 0.986 72 Q CA 1.516 57.243 55.803 -0.127 0.000 0.843 72 Q CB -0.360 28.301 28.738 -0.128 0.000 0.904 72 Q HN 0.674 nan 8.270 nan 0.000 0.420 73 I N -0.014 120.522 120.570 -0.056 0.000 2.226 73 I HA -0.237 3.933 4.170 0.000 0.000 0.245 73 I C 2.170 178.374 176.117 0.145 0.000 1.100 73 I CA 1.190 62.502 61.300 0.021 0.000 1.374 73 I CB -1.264 36.755 38.000 0.031 0.000 1.057 73 I HN 0.082 nan 8.210 nan 0.000 0.413 74 F N 1.191 121.081 119.950 -0.100 0.000 2.293 74 F HA -0.075 4.452 4.527 0.000 0.000 0.300 74 F C 2.705 178.501 175.800 -0.006 0.000 1.086 74 F CA 0.895 58.888 58.000 -0.012 0.000 1.375 74 F CB -0.873 38.226 39.000 0.166 0.000 1.045 74 F HN 0.062 nan 8.300 nan 0.000 0.516 75 R N 0.101 120.704 120.500 0.172 0.000 2.096 75 R HA -0.114 4.226 4.340 0.000 0.000 0.235 75 R C 2.056 178.364 176.300 0.015 0.000 1.127 75 R CA 1.414 57.568 56.100 0.090 0.000 0.968 75 R CB -0.324 30.007 30.300 0.052 0.000 0.861 75 R HN 0.158 nan 8.270 nan 0.000 0.440 76 V N 1.572 121.475 119.914 -0.019 0.000 2.379 76 V HA -0.202 3.918 4.120 0.000 0.000 0.245 76 V C 1.849 177.856 176.094 -0.145 0.000 1.044 76 V CA 1.630 63.885 62.300 -0.076 0.000 1.036 76 V CB -0.591 31.182 31.823 -0.082 0.000 0.664 76 V HN 0.376 nan 8.190 nan 0.000 0.453 77 N N 0.472 119.062 118.700 -0.183 0.000 2.094 77 N HA -0.150 4.590 4.740 0.000 0.000 0.191 77 N C 1.790 177.087 175.510 -0.354 0.000 1.023 77 N CA 1.420 54.269 53.050 -0.336 0.000 0.857 77 N CB -0.493 37.707 38.487 -0.479 0.000 1.013 77 N HN 0.388 nan 8.380 nan 0.000 0.426 78 L N 0.516 121.614 121.223 -0.209 0.000 2.079 78 L HA -0.173 4.167 4.340 0.000 0.000 0.210 78 L C 2.568 179.327 176.870 -0.185 0.000 1.081 78 L CA 1.019 55.767 54.840 -0.154 0.000 0.752 78 L CB -0.247 41.822 42.059 0.017 0.000 0.896 78 L HN 0.127 nan 8.230 nan 0.000 0.433 79 R N 0.078 120.486 120.500 -0.153 0.000 2.070 79 R HA -0.143 4.197 4.340 0.000 0.000 0.232 79 R C 2.180 178.343 176.300 -0.230 0.000 1.138 79 R CA 2.451 58.467 56.100 -0.139 0.000 0.936 79 R CB -1.086 29.153 30.300 -0.102 0.000 0.839 79 R HN 0.164 nan 8.270 nan 0.000 0.429 80 T N 1.868 116.237 114.554 -0.309 0.000 2.570 80 T HA -0.185 4.165 4.350 0.000 0.000 0.266 80 T C 1.812 176.075 174.700 -0.729 0.000 1.071 80 T CA 2.046 63.863 62.100 -0.473 0.000 1.172 80 T CB -0.468 68.084 68.868 -0.527 0.000 0.864 80 T HN 0.195 nan 8.240 nan 0.000 0.421 81 L N 0.275 121.014 121.223 -0.806 0.000 2.129 81 L HA -0.172 4.168 4.340 0.000 0.000 0.212 81 L C 2.866 179.470 176.870 -0.444 0.000 1.087 81 L CA 1.407 55.740 54.840 -0.845 0.000 0.757 81 L CB -0.559 40.766 42.059 -1.224 0.000 0.896 81 L HN 0.187 nan 8.230 nan 0.000 0.434 82 R N 0.197 120.486 120.500 -0.351 0.000 2.083 82 R HA -0.150 4.190 4.340 0.000 0.000 0.237 82 R C 2.378 178.659 176.300 -0.031 0.000 1.137 82 R CA 1.647 57.652 56.100 -0.158 0.000 0.951 82 R CB -0.636 29.587 30.300 -0.128 0.000 0.851 82 R HN 0.407 nan 8.270 nan 0.000 0.434 83 G N -0.554 108.199 108.800 -0.077 0.000 2.446 83 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 83 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 83 G C 1.269 176.252 174.900 0.138 0.000 1.168 83 G CA 1.023 46.134 45.100 0.018 0.000 0.771 83 G HN 0.452 nan 8.290 nan 0.000 0.551 84 Y N -0.884 119.386 120.300 -0.049 0.000 2.193 84 Y HA -0.202 4.348 4.550 0.000 0.000 0.285 84 Y C 2.194 177.943 175.900 -0.252 0.000 1.166 84 Y CA 0.829 58.838 58.100 -0.152 0.000 1.181 84 Y CB -0.134 38.219 38.460 -0.177 0.000 0.976 84 Y HN 0.244 nan 8.280 nan 0.000 0.520 85 Y N -0.429 119.945 120.300 0.123 0.000 2.485 85 Y HA 0.106 4.656 4.550 0.000 0.000 0.260 85 Y C 0.152 176.087 175.900 0.059 0.000 1.173 85 Y CA -0.708 57.450 58.100 0.097 0.000 1.252 85 Y CB -0.336 38.200 38.460 0.127 0.000 1.123 85 Y HN 0.115 nan 8.280 nan 0.000 0.524 86 N N 1.980 120.765 118.700 0.143 0.000 2.642 86 N HA -0.237 4.503 4.740 0.000 0.000 0.269 86 N C -0.900 174.670 175.510 0.100 0.000 1.073 86 N CA 0.673 53.778 53.050 0.091 0.000 0.748 86 N CB -1.262 37.265 38.487 0.067 0.000 0.894 86 N HN 0.555 nan 8.380 nan 0.000 0.548 87 Q N 0.035 119.884 119.800 0.081 0.000 2.353 87 Q HA 0.459 4.799 4.340 0.000 0.000 0.268 87 Q C 0.479 176.514 176.000 0.058 0.000 1.045 87 Q CA -0.674 55.171 55.803 0.071 0.000 0.811 87 Q CB 1.874 30.614 28.738 0.005 0.000 1.305 87 Q HN 0.469 nan 8.270 nan 0.000 0.447 88 S N 0.917 116.664 115.700 0.078 0.000 2.650 88 S HA -0.052 4.419 4.470 0.000 0.000 0.251 88 S C 0.819 175.467 174.600 0.080 0.000 1.325 88 S CA 0.281 58.521 58.200 0.066 0.000 0.967 88 S CB 0.678 63.916 63.200 0.064 0.000 1.000 88 S HN 0.845 nan 8.310 nan 0.000 0.584 89 E N -0.555 119.686 120.200 0.068 0.000 2.452 89 E HA 0.206 4.556 4.350 0.000 0.000 0.197 89 E C 1.850 178.499 176.600 0.082 0.000 1.022 89 E CA 0.458 56.902 56.400 0.073 0.000 0.890 89 E CB -0.409 29.319 29.700 0.046 0.000 0.918 89 E HN 0.750 nan 8.360 nan 0.000 0.496 90 A N 0.788 123.651 122.820 0.073 0.000 2.070 90 A HA 0.070 4.390 4.320 0.000 0.000 0.220 90 A C 1.303 178.915 177.584 0.048 0.000 1.159 90 A CA 1.102 53.172 52.037 0.054 0.000 0.656 90 A CB -0.341 18.684 19.000 0.043 0.000 0.800 90 A HN 0.260 nan 8.150 nan 0.000 0.453 91 G N -0.560 108.291 108.800 0.084 0.000 2.434 91 G HA2 0.472 4.432 3.960 0.000 0.000 0.330 91 G HA3 0.472 4.432 3.960 0.000 0.000 0.330 91 G C -0.220 174.614 174.900 -0.110 0.000 1.155 91 G CA 0.173 45.267 45.100 -0.010 0.000 0.917 91 G HN 0.358 nan 8.290 nan 0.000 0.493 92 S N 0.681 116.215 115.700 -0.277 0.000 2.537 92 S HA 0.537 5.007 4.470 0.000 0.000 0.275 92 S C -0.489 173.736 174.600 -0.626 0.000 1.272 92 S CA -0.673 57.367 58.200 -0.267 0.000 1.050 92 S CB 0.990 64.097 63.200 -0.155 0.000 0.961 92 S HN 0.631 nan 8.310 nan 0.000 0.496 93 H N 0.470 119.526 119.070 -0.024 0.000 2.894 93 H HA 0.545 5.101 4.556 0.000 0.000 0.368 93 H C -0.716 174.582 175.328 -0.050 0.000 1.181 93 H CA -0.677 55.314 56.048 -0.095 0.000 1.146 93 H CB 2.146 31.876 29.762 -0.053 0.000 1.839 93 H HN 0.585 nan 8.280 nan 0.000 0.557 94 T N 2.420 116.957 114.554 -0.028 0.000 2.812 94 T HA 0.307 4.657 4.350 0.000 0.000 0.282 94 T C -0.594 174.174 174.700 0.113 0.000 0.990 94 T CA -0.648 61.476 62.100 0.040 0.000 0.960 94 T CB 1.280 70.146 68.868 -0.004 0.000 0.948 94 T HN 0.193 nan 8.240 nan 0.000 0.438 95 L N 3.716 125.063 121.223 0.207 0.000 2.325 95 L HA 0.572 4.912 4.340 0.000 0.000 0.281 95 L C -0.708 176.344 176.870 0.304 0.000 1.004 95 L CA -0.158 54.815 54.840 0.220 0.000 0.823 95 L CB 1.448 43.554 42.059 0.078 0.000 1.236 95 L HN 0.622 nan 8.230 nan 0.000 0.415 96 Q N 3.592 123.586 119.800 0.324 0.000 2.345 96 Q HA 0.534 4.874 4.340 0.000 0.000 0.268 96 Q C -1.961 174.348 176.000 0.514 0.000 1.054 96 Q CA -0.537 55.504 55.803 0.397 0.000 0.835 96 Q CB 2.746 31.654 28.738 0.282 0.000 1.339 96 Q HN 0.684 nan 8.270 nan 0.000 0.447 97 W N 4.718 126.191 121.300 0.288 0.000 3.097 97 W HA 0.569 5.229 4.660 0.000 0.000 0.335 97 W C -1.907 174.668 176.519 0.093 0.000 1.114 97 W CA -0.801 56.598 57.345 0.091 0.000 1.231 97 W CB 1.349 30.954 29.460 0.243 0.000 1.388 97 W HN 0.615 nan 8.180 nan 0.000 0.485 98 M N 5.254 124.771 119.600 -0.139 0.000 2.324 98 M HA 0.588 5.068 4.480 0.000 0.000 0.288 98 M C -1.741 174.337 176.300 -0.371 0.000 1.097 98 M CA -0.738 54.320 55.300 -0.403 0.000 0.928 98 M CB 2.503 34.974 32.600 -0.216 0.000 1.648 98 M HN 0.571 nan 8.290 nan 0.000 0.460 99 H N 0.160 118.925 119.070 -0.508 0.000 2.865 99 H HA 1.023 5.579 4.556 0.000 0.000 0.372 99 H C -0.788 174.185 175.328 -0.591 0.000 1.173 99 H CA -0.680 55.076 56.048 -0.488 0.000 1.147 99 H CB 2.102 31.651 29.762 -0.354 0.000 1.805 99 H HN 1.150 nan 8.280 nan 0.000 0.553 100 G N -0.588 107.810 108.800 -0.670 0.000 2.596 100 G HA2 0.458 4.419 3.960 0.000 0.000 0.296 100 G HA3 0.458 4.419 3.960 0.000 0.000 0.296 100 G C -1.041 173.632 174.900 -0.378 0.000 1.513 100 G CA -0.474 44.331 45.100 -0.491 0.000 0.851 100 G HN 1.251 nan 8.290 nan 0.000 0.548 101 c N -0.347 118.228 118.600 -0.041 0.000 2.719 101 c HA 0.987 5.558 4.570 0.000 0.000 0.327 101 c C -0.387 173.740 174.090 0.062 0.000 1.238 101 c CA -1.025 55.335 56.329 0.051 0.000 1.727 101 c CB 1.450 44.040 42.510 0.134 0.000 2.256 101 c HN 0.889 nan 8.230 nan 0.000 0.489 102 E N 0.520 120.715 120.200 -0.009 0.000 2.340 102 E HA 0.625 4.975 4.350 0.000 0.000 0.273 102 E C -1.323 175.221 176.600 -0.094 0.000 0.891 102 E CA -0.510 55.876 56.400 -0.023 0.000 0.757 102 E CB 2.152 31.837 29.700 -0.025 0.000 1.231 102 E HN 0.614 nan 8.360 nan 0.000 0.439 103 L N 1.206 122.416 121.223 -0.023 0.000 2.360 103 L HA 0.585 4.925 4.340 0.000 0.000 0.271 103 L C 0.763 177.618 176.870 -0.025 0.000 1.057 103 L CA -0.634 54.202 54.840 -0.006 0.000 0.803 103 L CB 1.252 43.350 42.059 0.065 0.000 1.207 103 L HN 0.615 nan 8.230 nan 0.000 0.445 104 G N 0.578 109.368 108.800 -0.018 0.000 2.522 104 G HA2 0.350 4.310 3.960 0.000 0.000 0.304 104 G HA3 0.350 4.310 3.960 0.000 0.000 0.304 104 G C -2.129 172.774 174.900 0.005 0.000 1.210 104 G CA -1.111 43.973 45.100 -0.027 0.000 0.960 104 G HN 0.429 nan 8.290 nan 0.000 0.497 105 P HA -0.100 nan 4.420 nan 0.000 0.218 105 P C 1.274 178.590 177.300 0.027 0.000 1.146 105 P CA 1.424 64.522 63.100 -0.003 0.000 0.813 105 P CB 0.181 31.870 31.700 -0.018 0.000 0.778 106 D N -1.490 118.927 120.400 0.028 0.000 2.378 106 D HA -0.112 4.529 4.640 0.000 0.000 0.227 106 D C 0.607 176.948 176.300 0.069 0.000 1.012 106 D CA 0.298 54.322 54.000 0.038 0.000 0.905 106 D CB -0.366 40.452 40.800 0.030 0.000 0.895 106 D HN -0.059 nan 8.370 nan 0.000 0.532 107 R N -0.483 120.079 120.500 0.102 0.000 3.963 107 R HA -0.123 4.217 4.340 0.000 0.000 0.394 107 R C -0.133 176.299 176.300 0.221 0.000 1.131 107 R CA 0.560 56.773 56.100 0.189 0.000 1.059 107 R CB -1.896 28.517 30.300 0.189 0.000 1.614 107 R HN 0.432 nan 8.270 nan 0.000 0.546 108 R N -0.071 120.514 120.500 0.141 0.000 2.691 108 R HA 0.325 4.665 4.340 0.000 0.000 0.259 108 R C 0.467 176.856 176.300 0.149 0.000 1.048 108 R CA -0.951 55.244 56.100 0.159 0.000 1.086 108 R CB 0.341 30.711 30.300 0.116 0.000 1.166 108 R HN -0.060 nan 8.270 nan 0.000 0.526 109 F N 1.759 121.739 119.950 0.050 0.000 2.612 109 F HA -0.101 4.426 4.527 0.000 0.000 0.389 109 F C 0.904 176.720 175.800 0.027 0.000 1.055 109 F CA 0.198 58.215 58.000 0.028 0.000 1.232 109 F CB 0.424 39.433 39.000 0.015 0.000 1.044 109 F HN 0.410 nan 8.300 nan 0.000 0.560 110 L N 5.849 126.633 121.223 -0.732 0.000 2.515 110 L HA 0.420 4.760 4.340 0.000 0.000 0.202 110 L C 0.020 176.418 176.870 -0.786 0.000 1.056 110 L CA 0.653 55.168 54.840 -0.542 0.000 0.847 110 L CB -0.110 41.785 42.059 -0.274 0.000 1.131 110 L HN 0.736 nan 8.230 nan 0.000 0.484 111 R N -0.973 118.901 120.500 -1.044 0.000 2.664 111 R HA 0.547 4.887 4.340 0.000 0.000 0.260 111 R C -1.481 174.644 176.300 -0.292 0.000 1.062 111 R CA -0.197 55.546 56.100 -0.595 0.000 0.902 111 R CB 0.722 30.910 30.300 -0.188 0.000 1.258 111 R HN 0.146 nan 8.270 nan 0.000 0.465 112 G N 2.087 110.967 108.800 0.134 0.000 2.519 112 G HA2 0.675 4.635 3.960 0.000 0.000 0.307 112 G HA3 0.675 4.635 3.960 0.000 0.000 0.307 112 G C -1.887 173.155 174.900 0.236 0.000 1.266 112 G CA -0.678 44.570 45.100 0.246 0.000 0.970 112 G HN 0.626 nan 8.290 nan 0.000 0.481 113 Y N -1.437 118.944 120.300 0.134 0.000 2.552 113 Y HA 0.830 5.380 4.550 0.000 0.000 0.337 113 Y C -1.026 174.960 175.900 0.142 0.000 1.094 113 Y CA -1.522 56.643 58.100 0.108 0.000 1.028 113 Y CB 1.875 40.378 38.460 0.072 0.000 1.321 113 Y HN 0.660 nan 8.280 nan 0.000 0.456 114 E N 2.822 123.222 120.200 0.334 0.000 2.335 114 E HA 0.539 4.889 4.350 0.000 0.000 0.280 114 E C -1.966 174.909 176.600 0.458 0.000 0.918 114 E CA -0.681 55.929 56.400 0.351 0.000 0.765 114 E CB 2.151 32.082 29.700 0.384 0.000 1.218 114 E HN 0.827 nan 8.360 nan 0.000 0.425 115 Q N 2.248 122.313 119.800 0.440 0.000 2.647 115 Q HA 0.411 4.751 4.340 0.000 0.000 0.283 115 Q C -1.558 174.660 176.000 0.363 0.000 0.943 115 Q CA -0.882 55.214 55.803 0.488 0.000 0.813 115 Q CB 0.977 29.959 28.738 0.407 0.000 1.477 115 Q HN 0.294 nan 8.270 nan 0.000 0.393 116 F N 0.276 120.531 119.950 0.508 0.000 2.556 116 F HA 0.929 5.456 4.527 0.000 0.000 0.327 116 F C -0.114 175.903 175.800 0.362 0.000 1.059 116 F CA -0.549 57.696 58.000 0.409 0.000 0.953 116 F CB 2.455 41.600 39.000 0.242 0.000 1.227 116 F HN 0.825 nan 8.300 nan 0.000 0.478 117 A N 1.333 124.443 122.820 0.483 0.000 2.515 117 A HA 0.695 5.016 4.320 0.000 0.000 0.298 117 A C -2.451 175.317 177.584 0.307 0.000 1.059 117 A CA -0.590 51.673 52.037 0.378 0.000 0.698 117 A CB 1.273 20.441 19.000 0.280 0.000 1.289 117 A HN 0.659 nan 8.150 nan 0.000 0.404 118 Y N 1.312 121.674 120.300 0.103 0.000 2.391 118 Y HA 0.452 5.003 4.550 0.000 0.000 0.341 118 Y C -0.163 175.734 175.900 -0.005 0.000 0.965 118 Y CA -0.974 57.100 58.100 -0.045 0.000 1.067 118 Y CB 1.290 39.618 38.460 -0.221 0.000 1.199 118 Y HN 0.888 nan 8.280 nan 0.000 0.450 119 D N 4.307 124.410 120.400 -0.496 0.000 2.751 119 D HA -0.186 4.454 4.640 0.000 0.000 0.233 119 D C 1.088 177.310 176.300 -0.131 0.000 1.149 119 D CA 1.886 55.663 54.000 -0.373 0.000 0.682 119 D CB -1.167 39.324 40.800 -0.515 0.000 1.068 119 D HN 1.281 nan 8.370 nan 0.000 0.429 120 G N -0.154 108.625 108.800 -0.035 0.000 2.160 120 G HA2 -0.359 3.601 3.960 0.000 0.000 0.251 120 G HA3 -0.359 3.601 3.960 0.000 0.000 0.251 120 G C 0.208 175.142 174.900 0.057 0.000 1.008 120 G CA 0.835 45.948 45.100 0.021 0.000 0.724 120 G HN 0.627 nan 8.290 nan 0.000 0.514 121 K N 0.293 120.749 120.400 0.093 0.000 2.482 121 K HA 0.426 4.746 4.320 0.000 0.000 0.251 121 K C -0.796 175.933 176.600 0.215 0.000 0.936 121 K CA -0.961 55.406 56.287 0.132 0.000 0.791 121 K CB 1.099 33.669 32.500 0.116 0.000 1.213 121 K HN -0.014 nan 8.250 nan 0.000 0.428 122 D N 2.891 123.413 120.400 0.203 0.000 2.752 122 D HA -0.119 4.521 4.640 0.000 0.000 0.225 122 D C -0.132 176.359 176.300 0.317 0.000 1.104 122 D CA 0.961 55.110 54.000 0.248 0.000 0.832 122 D CB 0.277 41.189 40.800 0.185 0.000 1.161 122 D HN 0.468 nan 8.370 nan 0.000 0.505 123 Y N 2.609 123.058 120.300 0.249 0.000 2.808 123 Y HA 0.334 4.884 4.550 0.000 0.000 0.244 123 Y C -0.366 175.676 175.900 0.235 0.000 1.033 123 Y CA -0.236 58.011 58.100 0.245 0.000 1.415 123 Y CB 0.387 38.997 38.460 0.251 0.000 1.420 123 Y HN 0.354 nan 8.280 nan 0.000 0.484 124 L N 1.323 122.826 121.223 0.466 0.000 2.381 124 L HA 0.557 4.897 4.340 0.000 0.000 0.274 124 L C -1.195 176.027 176.870 0.587 0.000 0.988 124 L CA -0.099 54.968 54.840 0.379 0.000 0.824 124 L CB 2.055 44.306 42.059 0.320 0.000 1.263 124 L HN 0.152 nan 8.230 nan 0.000 0.410 125 T N 4.829 119.681 114.554 0.498 0.000 2.863 125 T HA 0.520 4.870 4.350 0.000 0.000 0.285 125 T C -0.863 174.115 174.700 0.463 0.000 1.009 125 T CA -0.407 61.983 62.100 0.483 0.000 0.989 125 T CB 1.587 70.631 68.868 0.294 0.000 1.004 125 T HN 0.512 nan 8.240 nan 0.000 0.455 126 L N 3.475 124.880 121.223 0.304 0.000 2.395 126 L HA 0.455 4.795 4.340 0.000 0.000 0.269 126 L C 0.238 177.063 176.870 -0.076 0.000 1.133 126 L CA -0.272 54.423 54.840 -0.242 0.000 0.812 126 L CB 0.538 42.290 42.059 -0.511 0.000 1.125 126 L HN 0.481 nan 8.230 nan 0.000 0.452 127 N N 2.335 120.947 118.700 -0.147 0.000 2.483 127 N HA 0.031 4.771 4.740 0.000 0.000 0.269 127 N C 0.599 176.100 175.510 -0.015 0.000 1.209 127 N CA -0.167 52.860 53.050 -0.039 0.000 0.969 127 N CB 0.878 39.344 38.487 -0.034 0.000 1.173 127 N HN 0.735 nan 8.380 nan 0.000 0.475 128 E N 0.271 120.485 120.200 0.023 0.000 2.219 128 E HA -0.217 4.133 4.350 0.000 0.000 0.198 128 E C 0.206 176.830 176.600 0.040 0.000 0.998 128 E CA 1.089 57.514 56.400 0.043 0.000 0.818 128 E CB 0.137 29.861 29.700 0.039 0.000 0.741 128 E HN 0.561 nan 8.360 nan 0.000 0.477 129 D N 0.245 120.653 120.400 0.013 0.000 2.325 129 D HA -0.095 4.545 4.640 0.000 0.000 0.225 129 D C 0.807 177.098 176.300 -0.014 0.000 1.096 129 D CA -0.041 53.965 54.000 0.011 0.000 0.844 129 D CB -0.358 40.444 40.800 0.003 0.000 0.925 129 D HN 0.282 nan 8.370 nan 0.000 0.513 130 L N -0.179 121.020 121.223 -0.040 0.000 3.948 130 L HA -0.278 4.062 4.340 0.000 0.000 0.453 130 L C 1.126 177.922 176.870 -0.124 0.000 1.137 130 L CA 0.481 55.263 54.840 -0.097 0.000 0.881 130 L CB -1.471 40.571 42.059 -0.029 0.000 1.797 130 L HN 0.213 nan 8.230 nan 0.000 0.957 131 R N -1.121 119.305 120.500 -0.124 0.000 2.487 131 R HA 0.235 4.575 4.340 0.000 0.000 0.272 131 R C 0.598 176.840 176.300 -0.097 0.000 0.928 131 R CA 0.826 56.873 56.100 -0.087 0.000 1.077 131 R CB 1.148 31.424 30.300 -0.040 0.000 1.265 131 R HN 0.538 nan 8.270 nan 0.000 0.537 132 S N -1.084 114.506 115.700 -0.184 0.000 2.615 132 S HA 0.515 4.985 4.470 0.000 0.000 0.269 132 S C -1.610 172.828 174.600 -0.271 0.000 1.161 132 S CA -1.066 57.063 58.200 -0.118 0.000 0.817 132 S CB 1.185 64.392 63.200 0.011 0.000 1.131 132 S HN 0.178 nan 8.310 nan 0.000 0.467 133 W N 0.256 121.607 121.300 0.084 0.000 2.647 133 W HA 0.710 5.370 4.660 0.000 0.000 0.353 133 W C -0.451 176.110 176.519 0.071 0.000 1.080 133 W CA -0.506 56.901 57.345 0.103 0.000 1.208 133 W CB 1.965 31.489 29.460 0.107 0.000 1.396 133 W HN 0.649 nan 8.180 nan 0.000 0.573 134 T N 1.944 116.684 114.554 0.311 0.000 3.089 134 T HA 0.498 4.848 4.350 0.000 0.000 0.340 134 T C -0.284 174.494 174.700 0.130 0.000 1.008 134 T CA -0.651 61.552 62.100 0.172 0.000 1.096 134 T CB 0.453 69.394 68.868 0.122 0.000 1.024 134 T HN 0.588 nan 8.240 nan 0.000 0.477 135 A N 2.240 125.096 122.820 0.061 0.000 2.548 135 A HA 0.351 4.671 4.320 0.000 0.000 0.247 135 A C 1.038 178.609 177.584 -0.022 0.000 1.067 135 A CA -0.055 51.954 52.037 -0.046 0.000 0.757 135 A CB 0.059 18.987 19.000 -0.120 0.000 0.996 135 A HN 0.732 nan 8.150 nan 0.000 0.504 136 V N 3.023 122.924 119.914 -0.022 0.000 3.214 136 V HA 0.182 4.302 4.120 0.000 0.000 0.330 136 V C 0.152 176.253 176.094 0.011 0.000 1.403 136 V CA 0.529 62.841 62.300 0.021 0.000 1.143 136 V CB -0.594 31.271 31.823 0.069 0.000 1.098 136 V HN 0.908 nan 8.190 nan 0.000 0.463 137 D N 0.203 120.576 120.400 -0.045 0.000 2.970 137 D HA 0.096 4.736 4.640 0.000 0.000 0.230 137 D C 1.195 177.452 176.300 -0.072 0.000 1.276 137 D CA 0.371 54.364 54.000 -0.013 0.000 0.910 137 D CB 2.532 43.369 40.800 0.062 0.000 1.590 137 D HN 0.187 nan 8.370 nan 0.000 0.551 138 T N 0.828 115.353 114.554 -0.048 0.000 3.003 138 T HA -0.111 4.239 4.350 0.000 0.000 0.270 138 T C 1.361 175.966 174.700 -0.158 0.000 1.153 138 T CA 1.243 63.290 62.100 -0.088 0.000 1.089 138 T CB -0.038 68.793 68.868 -0.062 0.000 0.838 138 T HN 0.342 nan 8.240 nan 0.000 0.562 139 A N 0.078 122.788 122.820 -0.184 0.000 2.252 139 A HA 0.810 5.130 4.320 0.000 0.000 0.213 139 A C 2.329 179.780 177.584 -0.221 0.000 1.188 139 A CA 0.434 52.294 52.037 -0.296 0.000 0.863 139 A CB -0.242 18.411 19.000 -0.578 0.000 0.893 139 A HN 0.622 nan 8.150 nan 0.000 0.495 140 A N -0.757 121.902 122.820 -0.269 0.000 2.238 140 A HA 0.134 4.454 4.320 0.000 0.000 0.210 140 A C 1.777 179.204 177.584 -0.262 0.000 1.179 140 A CA 0.848 52.612 52.037 -0.454 0.000 0.827 140 A CB -0.227 18.195 19.000 -0.964 0.000 0.856 140 A HN 0.501 nan 8.150 nan 0.000 0.488 141 Q N 0.026 119.694 119.800 -0.220 0.000 2.096 141 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 141 Q C 1.759 177.659 176.000 -0.166 0.000 0.982 141 Q CA 1.972 57.678 55.803 -0.162 0.000 0.850 141 Q CB -0.356 28.296 28.738 -0.144 0.000 0.901 141 Q HN 0.767 nan 8.270 nan 0.000 0.422 142 I N -0.251 120.165 120.570 -0.257 0.000 2.163 142 I HA -0.320 3.850 4.170 0.000 0.000 0.243 142 I C 2.173 178.212 176.117 -0.130 0.000 1.085 142 I CA 1.125 62.274 61.300 -0.252 0.000 1.347 142 I CB -0.394 37.302 38.000 -0.507 0.000 1.044 142 I HN 0.125 nan 8.210 nan 0.000 0.408 143 S N 0.059 115.721 115.700 -0.065 0.000 2.382 143 S HA -0.244 4.226 4.470 0.000 0.000 0.228 143 S C 1.900 176.441 174.600 -0.098 0.000 1.027 143 S CA 1.621 59.813 58.200 -0.012 0.000 0.991 143 S CB -0.295 62.977 63.200 0.121 0.000 0.823 143 S HN 0.504 nan 8.310 nan 0.000 0.469 144 E N 1.546 121.697 120.200 -0.081 0.000 2.028 144 E HA -0.248 4.102 4.350 0.000 0.000 0.191 144 E C 2.336 178.930 176.600 -0.010 0.000 0.988 144 E CA 1.356 57.739 56.400 -0.029 0.000 0.799 144 E CB -0.245 29.456 29.700 0.002 0.000 0.755 144 E HN 0.721 nan 8.360 nan 0.000 0.447 145 Q N 0.700 120.483 119.800 -0.029 0.000 2.124 145 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 145 Q C 2.200 178.186 176.000 -0.022 0.000 0.977 145 Q CA 1.457 57.251 55.803 -0.015 0.000 0.850 145 Q CB -0.363 28.356 28.738 -0.031 0.000 0.901 145 Q HN 0.117 nan 8.270 nan 0.000 0.429 146 K N 0.752 121.120 120.400 -0.052 0.000 2.032 146 K HA -0.136 4.184 4.320 0.000 0.000 0.209 146 K C 2.231 178.785 176.600 -0.076 0.000 1.048 146 K CA 1.795 58.045 56.287 -0.062 0.000 0.927 146 K CB -0.017 32.439 32.500 -0.073 0.000 0.712 146 K HN 0.182 nan 8.250 nan 0.000 0.441 147 S N 0.921 116.543 115.700 -0.131 0.000 2.355 147 S HA -0.056 4.414 4.470 0.000 0.000 0.222 147 S C 1.575 176.188 174.600 0.023 0.000 1.031 147 S CA 1.060 59.142 58.200 -0.197 0.000 0.993 147 S CB -0.307 62.540 63.200 -0.588 0.000 0.859 147 S HN 0.368 nan 8.310 nan 0.000 0.453 148 N N 1.609 120.374 118.700 0.108 0.000 2.244 148 N HA -0.065 4.676 4.740 0.000 0.000 0.183 148 N C 1.201 176.772 175.510 0.101 0.000 1.016 148 N CA 0.897 54.054 53.050 0.178 0.000 0.866 148 N CB -0.425 38.159 38.487 0.161 0.000 0.980 148 N HN 0.375 nan 8.380 nan 0.000 0.430 149 D N 0.955 121.387 120.400 0.053 0.000 2.084 149 D HA -0.047 4.593 4.640 0.000 0.000 0.196 149 D C 1.575 177.901 176.300 0.043 0.000 0.985 149 D CA 0.970 54.992 54.000 0.036 0.000 0.826 149 D CB -0.146 40.661 40.800 0.012 0.000 0.978 149 D HN 0.189 nan 8.370 nan 0.000 0.456 150 A N 0.235 123.079 122.820 0.040 0.000 2.216 150 A HA -0.020 4.301 4.320 0.000 0.000 0.214 150 A C 1.108 178.753 177.584 0.101 0.000 1.160 150 A CA 1.159 53.230 52.037 0.056 0.000 0.725 150 A CB -0.249 18.771 19.000 0.034 0.000 0.784 150 A HN 0.114 nan 8.150 nan 0.000 0.472 151 S N -0.788 114.979 115.700 0.113 0.000 3.628 151 S HA -0.167 4.303 4.470 0.000 0.000 0.373 151 S C 0.861 175.561 174.600 0.166 0.000 0.968 151 S CA 0.895 59.172 58.200 0.128 0.000 1.215 151 S CB -1.326 61.910 63.200 0.061 0.000 0.912 151 S HN 0.696 nan 8.310 nan 0.000 0.495 152 E N 0.544 120.915 120.200 0.284 0.000 2.216 152 E HA 0.027 4.377 4.350 0.000 0.000 0.192 152 E C 2.242 179.145 176.600 0.504 0.000 0.988 152 E CA 0.962 57.610 56.400 0.413 0.000 0.834 152 E CB -0.492 29.379 29.700 0.285 0.000 0.772 152 E HN 0.818 nan 8.360 nan 0.000 0.479 153 A N 1.264 124.467 122.820 0.639 0.000 2.272 153 A HA -0.204 4.116 4.320 0.000 0.000 0.213 153 A C 1.914 179.563 177.584 0.110 0.000 1.183 153 A CA 1.300 53.549 52.037 0.354 0.000 0.719 153 A CB -0.416 18.591 19.000 0.011 0.000 0.771 153 A HN 0.225 nan 8.150 nan 0.000 0.484 154 E N -1.421 118.808 120.200 0.048 0.000 2.201 154 E HA -0.074 4.276 4.350 0.000 0.000 0.193 154 E C 1.536 178.086 176.600 -0.083 0.000 0.957 154 E CA 0.390 56.735 56.400 -0.092 0.000 0.858 154 E CB -0.002 29.573 29.700 -0.207 0.000 0.816 154 E HN 0.831 nan 8.360 nan 0.000 0.475 155 H N 0.050 119.208 119.070 0.146 0.000 2.389 155 H HA 0.036 4.593 4.556 0.000 0.000 0.299 155 H C 0.965 176.402 175.328 0.182 0.000 1.081 155 H CA 0.884 57.016 56.048 0.140 0.000 1.345 155 H CB 0.232 30.073 29.762 0.131 0.000 1.393 155 H HN 0.007 nan 8.280 nan 0.000 0.520 156 Q N 0.755 120.763 119.800 0.347 0.000 2.294 156 Q HA 0.060 4.400 4.340 0.000 0.000 0.222 156 Q C 0.799 176.941 176.000 0.237 0.000 0.903 156 Q CA 0.542 56.554 55.803 0.349 0.000 0.966 156 Q CB 0.254 29.259 28.738 0.444 0.000 1.091 156 Q HN 0.527 nan 8.270 nan 0.000 0.438 157 R N -1.656 118.940 120.500 0.160 0.000 4.109 157 R HA 0.139 4.479 4.340 0.000 0.000 0.101 157 R C 1.644 177.931 176.300 -0.021 0.000 0.690 157 R CA 0.796 56.911 56.100 0.026 0.000 1.473 157 R CB -0.449 29.840 30.300 -0.018 0.000 1.608 157 R HN 0.153 nan 8.270 nan 0.000 0.431 158 A N 1.040 123.876 122.820 0.027 0.000 1.894 158 A HA -0.328 3.992 4.320 0.000 0.000 0.220 158 A C 1.855 179.471 177.584 0.052 0.000 1.237 158 A CA 2.246 54.304 52.037 0.034 0.000 0.660 158 A CB -1.220 17.838 19.000 0.096 0.000 0.835 158 A HN 0.593 nan 8.150 nan 0.000 0.461 159 Y N 0.353 120.671 120.300 0.031 0.000 2.145 159 Y HA -0.138 4.412 4.550 0.000 0.000 0.286 159 Y C 2.038 177.945 175.900 0.011 0.000 1.145 159 Y CA 1.944 60.057 58.100 0.023 0.000 1.148 159 Y CB -0.405 38.057 38.460 0.004 0.000 0.981 159 Y HN 0.229 nan 8.280 nan 0.000 0.507 160 L N -0.015 121.101 121.223 -0.179 0.000 2.046 160 L HA -0.191 4.149 4.340 0.000 0.000 0.208 160 L C 2.278 179.023 176.870 -0.208 0.000 1.077 160 L CA 1.930 56.644 54.840 -0.211 0.000 0.747 160 L CB -0.517 41.555 42.059 0.021 0.000 0.896 160 L HN 0.277 nan 8.230 nan 0.000 0.432 161 E N -0.600 119.397 120.200 -0.338 0.000 2.299 161 E HA -0.108 4.242 4.350 0.000 0.000 0.193 161 E C 0.965 177.392 176.600 -0.288 0.000 0.998 161 E CA 0.663 56.702 56.400 -0.602 0.000 0.851 161 E CB 0.252 29.500 29.700 -0.752 0.000 0.795 161 E HN 0.511 nan 8.360 nan 0.000 0.492 162 D N -0.483 119.808 120.400 -0.182 0.000 2.999 162 D HA 0.017 4.658 4.640 0.000 0.000 0.273 162 D C 1.882 178.154 176.300 -0.047 0.000 1.485 162 D CA 0.780 54.728 54.000 -0.087 0.000 1.101 162 D CB -0.783 39.989 40.800 -0.047 0.000 1.109 162 D HN -0.148 nan 8.370 nan 0.000 0.368 163 T N 1.132 115.675 114.554 -0.018 0.000 2.544 163 T HA -0.257 4.093 4.350 0.000 0.000 0.264 163 T C 2.116 176.863 174.700 0.079 0.000 1.096 163 T CA 1.864 64.038 62.100 0.123 0.000 1.181 163 T CB -0.961 68.036 68.868 0.216 0.000 0.864 163 T HN 0.274 nan 8.240 nan 0.000 0.415 164 c N 1.255 119.668 118.600 -0.311 0.000 2.375 164 c HA -0.143 4.427 4.570 0.000 0.000 0.274 164 c C 2.803 176.909 174.090 0.026 0.000 1.190 164 c CA 1.271 57.479 56.329 -0.203 0.000 1.775 164 c CB -1.368 40.864 42.510 -0.463 0.000 2.067 164 c HN 0.444 nan 8.230 nan 0.000 0.463 165 V N 0.569 120.476 119.914 -0.012 0.000 2.323 165 V HA -0.175 3.945 4.120 0.000 0.000 0.244 165 V C 2.514 178.596 176.094 -0.019 0.000 1.041 165 V CA 2.302 64.602 62.300 -0.001 0.000 1.025 165 V CB -0.888 30.974 31.823 0.066 0.000 0.656 165 V HN 0.677 nan 8.190 nan 0.000 0.451 166 E N -0.766 119.436 120.200 0.002 0.000 2.038 166 E HA -0.289 4.061 4.350 0.000 0.000 0.195 166 E C 2.051 178.517 176.600 -0.224 0.000 1.000 166 E CA 2.153 58.503 56.400 -0.083 0.000 0.803 166 E CB -0.244 29.366 29.700 -0.151 0.000 0.750 166 E HN 0.702 nan 8.360 nan 0.000 0.448 167 W N 0.527 121.772 121.300 -0.092 0.000 2.425 167 W HA -0.077 4.583 4.660 0.000 0.000 0.277 167 W C 2.214 178.524 176.519 -0.347 0.000 1.231 167 W CA 0.384 57.574 57.345 -0.258 0.000 1.248 167 W CB -0.267 29.121 29.460 -0.119 0.000 1.117 167 W HN 0.246 nan 8.180 nan 0.000 0.568 168 L N -0.386 120.880 121.223 0.071 0.000 2.131 168 L HA -0.170 4.170 4.340 0.000 0.000 0.210 168 L C 1.910 178.719 176.870 -0.102 0.000 1.092 168 L CA 2.148 57.027 54.840 0.065 0.000 0.759 168 L CB -1.042 41.000 42.059 -0.028 0.000 0.903 168 L HN 0.095 nan 8.230 nan 0.000 0.435 169 H N -1.034 117.991 119.070 -0.075 0.000 2.436 169 H HA -0.013 4.543 4.556 0.000 0.000 0.294 169 H C 1.982 177.202 175.328 -0.179 0.000 1.048 169 H CA 1.106 57.079 56.048 -0.124 0.000 1.353 169 H CB 0.246 29.935 29.762 -0.121 0.000 1.414 169 H HN 0.321 nan 8.280 nan 0.000 0.536 170 K N 0.039 120.336 120.400 -0.171 0.000 2.103 170 K HA -0.115 4.205 4.320 0.000 0.000 0.204 170 K C 1.396 177.932 176.600 -0.106 0.000 1.052 170 K CA 1.012 57.157 56.287 -0.237 0.000 0.945 170 K CB 0.035 32.242 32.500 -0.488 0.000 0.722 170 K HN 0.269 nan 8.250 nan 0.000 0.443 171 Y N 1.423 121.754 120.300 0.051 0.000 2.200 171 Y HA -0.136 4.414 4.550 0.000 0.000 0.290 171 Y C 2.099 177.815 175.900 -0.306 0.000 1.137 171 Y CA 0.654 58.755 58.100 0.002 0.000 1.163 171 Y CB -0.732 37.716 38.460 -0.020 0.000 0.988 171 Y HN -0.041 nan 8.280 nan 0.000 0.518 172 L N -0.140 121.009 121.223 -0.123 0.000 2.043 172 L HA -0.275 4.065 4.340 0.000 0.000 0.212 172 L C 2.531 179.257 176.870 -0.239 0.000 1.075 172 L CA 1.898 56.583 54.840 -0.259 0.000 0.752 172 L CB -0.489 41.441 42.059 -0.215 0.000 0.891 172 L HN 0.319 nan 8.230 nan 0.000 0.432 173 E N 0.448 120.565 120.200 -0.139 0.000 2.028 173 E HA -0.227 4.123 4.350 0.000 0.000 0.191 173 E C 2.164 178.703 176.600 -0.103 0.000 0.988 173 E CA 1.151 57.486 56.400 -0.107 0.000 0.799 173 E CB 0.137 29.793 29.700 -0.073 0.000 0.755 173 E HN 0.408 nan 8.360 nan 0.000 0.447 174 K N -0.758 119.612 120.400 -0.051 0.000 2.152 174 K HA -0.116 4.204 4.320 0.000 0.000 0.206 174 K C 1.604 178.190 176.600 -0.024 0.000 1.048 174 K CA 1.192 57.513 56.287 0.057 0.000 0.933 174 K CB -0.045 32.621 32.500 0.277 0.000 0.721 174 K HN 0.110 nan 8.250 nan 0.000 0.447 175 G N 0.711 109.246 108.800 -0.441 0.000 3.899 175 G HA2 0.007 3.967 3.960 0.000 0.000 0.293 175 G HA3 0.007 3.967 3.960 0.000 0.000 0.293 175 G C 0.729 175.302 174.900 -0.546 0.000 1.054 175 G CA -0.425 44.183 45.100 -0.820 0.000 0.846 175 G HN 0.085 nan 8.290 nan 0.000 0.525 176 K N 0.699 120.916 120.400 -0.304 0.000 2.074 176 K HA -0.190 4.130 4.320 0.000 0.000 0.209 176 K C 1.967 178.496 176.600 -0.119 0.000 1.048 176 K CA 1.646 57.820 56.287 -0.188 0.000 0.926 176 K CB 0.051 32.483 32.500 -0.113 0.000 0.713 176 K HN 0.136 nan 8.250 nan 0.000 0.444 177 E N -0.314 119.829 120.200 -0.096 0.000 2.284 177 E HA -0.165 4.185 4.350 0.000 0.000 0.200 177 E C 1.630 178.205 176.600 -0.041 0.000 1.008 177 E CA 1.938 58.307 56.400 -0.052 0.000 0.829 177 E CB -0.051 29.631 29.700 -0.030 0.000 0.744 177 E HN 0.705 nan 8.360 nan 0.000 0.491 178 T N -3.796 110.708 114.554 -0.083 0.000 3.028 178 T HA 0.113 4.464 4.350 0.000 0.000 0.250 178 T C 1.504 176.146 174.700 -0.096 0.000 0.979 178 T CA -0.321 61.744 62.100 -0.058 0.000 1.004 178 T CB -0.193 68.651 68.868 -0.041 0.000 1.120 178 T HN -0.073 nan 8.240 nan 0.000 0.482 179 L N 1.612 122.725 121.223 -0.183 0.000 2.056 179 L HA 0.220 4.560 4.340 0.000 0.000 0.207 179 L C 2.269 179.177 176.870 0.064 0.000 1.078 179 L CA 1.301 56.079 54.840 -0.104 0.000 0.749 179 L CB -1.074 40.812 42.059 -0.287 0.000 0.901 179 L HN 0.295 nan 8.230 nan 0.000 0.433 180 L N -1.373 119.865 121.223 0.025 0.000 2.554 180 L HA -0.023 4.317 4.340 0.000 0.000 0.226 180 L C 0.514 177.485 176.870 0.168 0.000 1.137 180 L CA 0.203 55.107 54.840 0.107 0.000 0.863 180 L CB -1.202 40.883 42.059 0.043 0.000 0.985 180 L HN 0.324 nan 8.230 nan 0.000 0.451 181 H N 1.201 120.314 119.070 0.071 0.000 2.668 181 H HA 0.338 4.895 4.556 0.000 0.000 0.303 181 H C -0.389 175.053 175.328 0.189 0.000 1.074 181 H CA -0.293 55.811 56.048 0.093 0.000 1.406 181 H CB 0.512 30.299 29.762 0.042 0.000 1.442 181 H HN -0.019 nan 8.280 nan 0.000 0.482 182 L N 4.675 125.718 121.223 -0.300 0.000 2.276 182 L HA 0.208 4.548 4.340 0.000 0.000 0.286 182 L C 0.136 176.759 176.870 -0.412 0.000 1.061 182 L CA -0.514 54.240 54.840 -0.143 0.000 0.807 182 L CB 0.942 43.013 42.059 0.020 0.000 1.177 182 L HN 0.668 nan 8.230 nan 0.000 0.429 183 E N 6.904 127.063 120.200 -0.070 0.000 2.035 183 E HA 0.300 4.650 4.350 0.000 0.000 0.271 183 E C -2.380 174.314 176.600 0.157 0.000 0.953 183 E CA -2.193 54.226 56.400 0.031 0.000 0.777 183 E CB 0.996 30.803 29.700 0.178 0.000 1.104 183 E HN 0.180 nan 8.360 nan 0.000 0.408 184 P HA 0.159 nan 4.420 nan 0.000 0.272 184 P C -2.564 174.748 177.300 0.019 0.000 1.223 184 P CA -1.457 61.667 63.100 0.040 0.000 0.784 184 P CB 0.358 32.111 31.700 0.089 0.000 0.923 185 P HA 0.258 nan 4.420 nan 0.000 0.278 185 P C -0.736 176.612 177.300 0.079 0.000 1.238 185 P CA -0.327 62.791 63.100 0.029 0.000 0.794 185 P CB 0.628 32.202 31.700 -0.211 0.000 0.955 186 K N 1.408 121.897 120.400 0.150 0.000 2.248 186 K HA 0.467 4.787 4.320 0.000 0.000 0.281 186 K C 0.082 176.802 176.600 0.200 0.000 1.054 186 K CA 0.077 56.450 56.287 0.143 0.000 0.903 186 K CB 0.325 32.904 32.500 0.131 0.000 1.077 186 K HN 0.338 nan 8.250 nan 0.000 0.474 187 T N 3.724 118.387 114.554 0.182 0.000 2.885 187 T HA 0.495 4.845 4.350 0.000 0.000 0.285 187 T C -0.976 173.914 174.700 0.316 0.000 1.019 187 T CA -0.851 61.388 62.100 0.231 0.000 1.010 187 T CB 0.815 69.753 68.868 0.117 0.000 1.022 187 T HN 0.755 nan 8.240 nan 0.000 0.466 188 H N -0.517 118.676 119.070 0.205 0.000 3.094 188 H HA 0.556 5.112 4.556 0.000 0.000 0.346 188 H C -2.041 173.496 175.328 0.348 0.000 1.238 188 H CA -0.727 55.452 56.048 0.219 0.000 1.209 188 H CB 0.162 30.010 29.762 0.143 0.000 1.911 188 H HN 0.354 nan 8.280 nan 0.000 0.540 189 V N 2.559 122.673 119.914 0.334 0.000 2.532 189 V HA 0.485 4.605 4.120 0.000 0.000 0.295 189 V C 0.424 176.757 176.094 0.400 0.000 1.041 189 V CA -0.121 62.383 62.300 0.340 0.000 0.926 189 V CB 1.602 33.695 31.823 0.450 0.000 0.992 189 V HN 1.007 nan 8.190 nan 0.000 0.457 190 T N 0.290 114.956 114.554 0.186 0.000 2.876 190 T HA 0.460 4.810 4.350 0.000 0.000 0.289 190 T C -0.791 173.599 174.700 -0.518 0.000 1.014 190 T CA -0.641 61.464 62.100 0.009 0.000 0.986 190 T CB 1.536 70.497 68.868 0.155 0.000 1.021 190 T HN 0.685 nan 8.240 nan 0.000 0.458 191 H N 2.312 120.927 119.070 -0.759 0.000 2.488 191 H HA 0.330 4.886 4.556 0.000 0.000 0.322 191 H C -0.881 173.964 175.328 -0.805 0.000 1.078 191 H CA -0.370 55.123 56.048 -0.925 0.000 1.260 191 H CB 0.652 29.747 29.762 -1.112 0.000 1.425 191 H HN 0.698 nan 8.280 nan 0.000 0.471 192 H N 6.229 125.134 119.070 -0.274 0.000 2.970 192 H HA 0.209 4.765 4.556 0.000 0.000 0.315 192 H C -2.588 172.660 175.328 -0.134 0.000 0.992 192 H CA -1.878 54.102 56.048 -0.114 0.000 1.363 192 H CB 1.780 31.448 29.762 -0.157 0.000 1.532 192 H HN 0.503 nan 8.280 nan 0.000 0.514 193 P HA 0.171 nan 4.420 nan 0.000 0.282 193 P C 0.578 177.879 177.300 0.002 0.000 1.262 193 P CA -0.073 63.058 63.100 0.052 0.000 0.773 193 P CB 1.467 33.223 31.700 0.093 0.000 0.879 194 I N 1.635 122.182 120.570 -0.039 0.000 2.681 194 I HA -0.009 4.161 4.170 0.000 0.000 0.247 194 I C 1.395 177.484 176.117 -0.047 0.000 1.091 194 I CA 0.831 62.104 61.300 -0.044 0.000 1.442 194 I CB 0.000 37.964 38.000 -0.061 0.000 1.219 194 I HN 0.420 nan 8.210 nan 0.000 0.451 195 S N -0.929 114.735 115.700 -0.060 0.000 2.704 195 S HA 0.290 4.760 4.470 0.000 0.000 0.296 195 S C 0.069 174.587 174.600 -0.136 0.000 1.138 195 S CA -0.761 57.382 58.200 -0.095 0.000 0.875 195 S CB 1.661 64.810 63.200 -0.084 0.000 1.151 195 S HN 0.101 nan 8.310 nan 0.000 0.500 196 D N 0.123 120.359 120.400 -0.273 0.000 2.350 196 D HA -0.044 4.596 4.640 0.000 0.000 0.216 196 D C 0.643 176.783 176.300 -0.266 0.000 0.968 196 D CA 1.354 55.170 54.000 -0.307 0.000 0.894 196 D CB -0.170 40.372 40.800 -0.430 0.000 0.909 196 D HN 0.730 nan 8.370 nan 0.000 0.520 197 H N -0.640 118.423 119.070 -0.012 0.000 2.755 197 H HA 0.334 4.890 4.556 0.000 0.000 0.273 197 H C 0.176 175.482 175.328 -0.037 0.000 1.055 197 H CA -0.138 55.899 56.048 -0.018 0.000 1.191 197 H CB 1.043 30.794 29.762 -0.017 0.000 1.536 197 H HN -0.019 nan 8.280 nan 0.000 0.529 198 E N 0.273 120.485 120.200 0.019 0.000 2.437 198 E HA 0.732 5.082 4.350 0.000 0.000 0.280 198 E C -1.365 175.175 176.600 -0.100 0.000 1.044 198 E CA -1.031 55.339 56.400 -0.049 0.000 0.826 198 E CB 2.730 32.398 29.700 -0.054 0.000 1.358 198 E HN 0.150 nan 8.360 nan 0.000 0.459 199 A N 0.476 123.177 122.820 -0.200 0.000 2.608 199 A HA 0.646 4.966 4.320 0.000 0.000 0.292 199 A C -1.237 176.101 177.584 -0.409 0.000 1.066 199 A CA -0.645 51.211 52.037 -0.302 0.000 0.676 199 A CB 1.883 20.610 19.000 -0.454 0.000 1.277 199 A HN 0.333 nan 8.150 nan 0.000 0.413 200 T N 1.544 115.865 114.554 -0.388 0.000 2.829 200 T HA 0.607 4.957 4.350 0.000 0.000 0.282 200 T C -0.526 173.879 174.700 -0.493 0.000 0.990 200 T CA -0.161 61.723 62.100 -0.360 0.000 1.028 200 T CB 0.571 69.329 68.868 -0.183 0.000 0.951 200 T HN 0.427 nan 8.240 nan 0.000 0.460 201 L N 3.363 124.274 121.223 -0.521 0.000 2.318 201 L HA 0.488 4.828 4.340 0.000 0.000 0.277 201 L C 0.312 177.063 176.870 -0.197 0.000 1.008 201 L CA -0.621 53.922 54.840 -0.496 0.000 0.846 201 L CB 1.227 42.859 42.059 -0.712 0.000 1.220 201 L HN 0.409 nan 8.230 nan 0.000 0.423 202 R N 2.904 123.323 120.500 -0.135 0.000 2.198 202 R HA 0.289 4.629 4.340 0.000 0.000 0.339 202 R C -0.720 175.489 176.300 -0.153 0.000 1.020 202 R CA -0.375 55.582 56.100 -0.238 0.000 0.864 202 R CB 1.113 31.064 30.300 -0.582 0.000 1.105 202 R HN 0.624 nan 8.270 nan 0.000 0.463 203 c N 7.097 125.712 118.600 0.025 0.000 2.373 203 c HA 0.406 4.976 4.570 0.000 0.000 0.354 203 c C -0.599 173.416 174.090 -0.125 0.000 1.249 203 c CA -0.724 55.594 56.329 -0.020 0.000 1.784 203 c CB -0.863 41.516 42.510 -0.219 0.000 2.408 203 c HN 0.844 nan 8.230 nan 0.000 0.542 204 W N 4.087 125.311 121.300 -0.127 0.000 2.448 204 W HA 0.605 5.265 4.660 0.000 0.000 0.339 204 W C 0.008 176.556 176.519 0.049 0.000 1.124 204 W CA -0.521 56.802 57.345 -0.036 0.000 1.262 204 W CB 1.207 30.514 29.460 -0.254 0.000 1.251 204 W HN 0.869 nan 8.180 nan 0.000 0.597 205 A N 3.584 126.658 122.820 0.424 0.000 2.499 205 A HA 0.772 5.092 4.320 0.000 0.000 0.280 205 A C -1.504 176.397 177.584 0.527 0.000 1.135 205 A CA -0.575 51.620 52.037 0.264 0.000 0.744 205 A CB 0.304 19.269 19.000 -0.059 0.000 1.213 205 A HN 0.649 nan 8.150 nan 0.000 0.434 206 L N 1.250 122.755 121.223 0.470 0.000 2.354 206 L HA 0.751 5.092 4.340 0.000 0.000 0.269 206 L C 1.197 178.297 176.870 0.384 0.000 1.005 206 L CA -0.371 54.738 54.840 0.448 0.000 0.819 206 L CB 2.017 44.263 42.059 0.311 0.000 1.311 206 L HN 1.223 nan 8.230 nan 0.000 0.423 207 G N 1.756 110.702 108.800 0.244 0.000 2.323 207 G HA2 -0.292 3.668 3.960 0.000 0.000 0.292 207 G HA3 -0.292 3.668 3.960 0.000 0.000 0.292 207 G C -0.304 174.721 174.900 0.208 0.000 1.040 207 G CA 0.578 45.762 45.100 0.141 0.000 0.942 207 G HN 0.504 nan 8.290 nan 0.000 0.506 208 F N -1.928 118.096 119.950 0.122 0.000 2.410 208 F HA 0.905 5.432 4.527 0.000 0.000 0.324 208 F C -0.099 175.908 175.800 0.345 0.000 1.093 208 F CA -3.095 54.947 58.000 0.070 0.000 1.028 208 F CB 1.037 39.875 39.000 -0.270 0.000 1.309 208 F HN 0.272 nan 8.300 nan 0.000 0.499 209 Y N 1.203 121.744 120.300 0.401 0.000 2.393 209 Y HA 0.368 4.918 4.550 0.000 0.000 0.320 209 Y C -3.016 173.142 175.900 0.430 0.000 1.241 209 Y CA -2.247 56.105 58.100 0.421 0.000 1.122 209 Y CB 1.640 40.266 38.460 0.276 0.000 1.322 209 Y HN 0.542 nan 8.280 nan 0.000 0.441 210 P HA 0.168 nan 4.420 nan 0.000 0.282 210 P C 0.010 177.219 177.300 -0.152 0.000 1.286 210 P CA 0.760 63.404 63.100 -0.761 0.000 0.777 210 P CB 0.839 32.177 31.700 -0.602 0.000 1.184 211 A N -0.751 121.746 122.820 -0.538 0.000 1.968 211 A HA -0.106 4.214 4.320 0.000 0.000 0.217 211 A C 1.172 178.711 177.584 -0.075 0.000 1.169 211 A CA 0.985 52.641 52.037 -0.635 0.000 0.638 211 A CB -1.192 17.012 19.000 -1.327 0.000 0.812 211 A HN 0.655 nan 8.150 nan 0.000 0.446 212 E N -0.109 120.015 120.200 -0.126 0.000 2.480 212 E HA 0.332 4.682 4.350 0.000 0.000 0.258 212 E C -0.440 176.182 176.600 0.036 0.000 0.984 212 E CA 0.472 56.826 56.400 -0.076 0.000 0.930 212 E CB -0.017 29.596 29.700 -0.145 0.000 0.936 212 E HN 0.426 nan 8.360 nan 0.000 0.466 213 I N 2.901 123.484 120.570 0.022 0.000 3.066 213 I HA 0.383 4.553 4.170 0.000 0.000 0.307 213 I C -1.458 174.619 176.117 -0.066 0.000 1.366 213 I CA -0.461 60.830 61.300 -0.016 0.000 0.972 213 I CB 2.368 40.261 38.000 -0.179 0.000 1.307 213 I HN 0.549 nan 8.210 nan 0.000 0.470 214 T N 5.913 120.414 114.554 -0.089 0.000 2.937 214 T HA 0.540 4.890 4.350 0.000 0.000 0.297 214 T C -1.018 173.624 174.700 -0.097 0.000 0.991 214 T CA -0.403 61.651 62.100 -0.078 0.000 0.990 214 T CB 1.181 70.014 68.868 -0.057 0.000 0.991 214 T HN 0.273 nan 8.240 nan 0.000 0.440 215 L N 3.410 124.569 121.223 -0.106 0.000 2.325 215 L HA 0.719 5.059 4.340 0.000 0.000 0.281 215 L C -0.094 176.682 176.870 -0.156 0.000 1.004 215 L CA -0.686 54.060 54.840 -0.157 0.000 0.823 215 L CB 1.879 43.839 42.059 -0.166 0.000 1.236 215 L HN 0.640 nan 8.230 nan 0.000 0.415 216 T N -0.405 114.024 114.554 -0.208 0.000 2.883 216 T HA 0.497 4.847 4.350 0.000 0.000 0.296 216 T C -1.361 173.147 174.700 -0.321 0.000 1.117 216 T CA -0.672 61.340 62.100 -0.146 0.000 1.006 216 T CB 1.818 70.688 68.868 0.005 0.000 1.191 216 T HN 0.358 nan 8.240 nan 0.000 0.508 217 W N 1.182 122.439 121.300 -0.072 0.000 2.632 217 W HA 0.588 5.248 4.660 0.000 0.000 0.328 217 W C -0.250 176.220 176.519 -0.081 0.000 1.044 217 W CA -0.692 56.601 57.345 -0.086 0.000 1.225 217 W CB 1.665 31.129 29.460 0.008 0.000 1.396 217 W HN 0.285 nan 8.180 nan 0.000 0.499 218 Q N 2.484 122.407 119.800 0.206 0.000 2.397 218 Q HA 0.237 4.577 4.340 0.000 0.000 0.275 218 Q C -1.230 174.792 176.000 0.037 0.000 1.090 218 Q CA -1.061 54.800 55.803 0.096 0.000 0.809 218 Q CB 2.635 31.404 28.738 0.052 0.000 1.362 218 Q HN 0.555 nan 8.270 nan 0.000 0.431 219 Q N 2.096 121.846 119.800 -0.084 0.000 2.368 219 Q HA 0.186 4.526 4.340 0.000 0.000 0.263 219 Q C -0.894 174.983 176.000 -0.205 0.000 1.009 219 Q CA -0.101 55.484 55.803 -0.364 0.000 0.818 219 Q CB 0.509 29.030 28.738 -0.362 0.000 1.239 219 Q HN 0.528 nan 8.270 nan 0.000 0.464 220 D N 2.908 123.191 120.400 -0.195 0.000 3.012 220 D HA -0.204 4.437 4.640 0.000 0.000 0.222 220 D C 0.401 176.687 176.300 -0.024 0.000 1.167 220 D CA 1.690 55.636 54.000 -0.089 0.000 0.854 220 D CB -1.404 39.342 40.800 -0.090 0.000 1.107 220 D HN 1.104 nan 8.370 nan 0.000 0.421 229 E N 1.951 122.201 120.200 0.084 0.000 2.465 229 E HA 0.265 4.615 4.350 0.000 0.000 0.260 229 E C -0.464 176.185 176.600 0.082 0.000 0.980 229 E CA -0.332 56.120 56.400 0.087 0.000 0.927 229 E CB 0.374 30.163 29.700 0.148 0.000 0.934 229 E HN 0.286 nan 8.360 nan 0.000 0.459 230 L N 7.302 128.480 121.223 -0.075 0.000 2.417 230 L HA 0.249 4.589 4.340 0.000 0.000 0.259 230 L C -0.771 175.885 176.870 -0.358 0.000 1.023 230 L CA -0.879 53.851 54.840 -0.184 0.000 0.901 230 L CB 1.035 43.045 42.059 -0.081 0.000 1.227 230 L HN 0.463 nan 8.230 nan 0.000 0.454 231 V N 0.952 120.426 119.914 -0.734 0.000 3.178 231 V HA 0.229 4.349 4.120 0.000 0.000 0.306 231 V C 0.627 176.485 176.094 -0.393 0.000 1.107 231 V CA -0.509 61.401 62.300 -0.651 0.000 1.195 231 V CB 0.422 31.635 31.823 -1.016 0.000 0.993 231 V HN 0.862 nan 8.190 nan 0.000 0.493 232 E N 1.135 121.178 120.200 -0.261 0.000 2.360 232 E HA 0.134 4.484 4.350 0.000 0.000 0.269 232 E C -0.072 176.458 176.600 -0.116 0.000 1.022 232 E CA -0.241 56.066 56.400 -0.155 0.000 0.887 232 E CB 0.755 30.389 29.700 -0.110 0.000 0.990 232 E HN 0.913 nan 8.360 nan 0.000 0.426 233 T N 5.216 119.737 114.554 -0.056 0.000 2.871 233 T HA 0.015 4.365 4.350 0.000 0.000 0.296 233 T C 0.252 174.989 174.700 0.062 0.000 0.998 233 T CA 0.352 62.472 62.100 0.033 0.000 1.162 233 T CB 0.000 68.889 68.868 0.035 0.000 0.947 233 T HN 0.391 nan 8.240 nan 0.000 0.536 234 R N 3.904 124.476 120.500 0.120 0.000 2.803 234 R HA 0.622 4.962 4.340 0.000 0.000 0.276 234 R C -3.161 173.254 176.300 0.192 0.000 0.978 234 R CA -2.516 53.666 56.100 0.136 0.000 0.939 234 R CB 1.359 31.706 30.300 0.077 0.000 1.179 234 R HN 0.262 nan 8.270 nan 0.000 0.472 235 P HA 0.117 nan 4.420 nan 0.000 0.287 235 P C -0.028 177.196 177.300 -0.125 0.000 1.281 235 P CA -0.208 62.820 63.100 -0.121 0.000 0.781 235 P CB 1.796 33.441 31.700 -0.091 0.000 0.903 236 A N 3.649 126.346 122.820 -0.205 0.000 2.015 236 A HA 0.193 4.513 4.320 0.000 0.000 0.219 236 A C 1.686 179.214 177.584 -0.092 0.000 1.163 236 A CA 1.703 53.678 52.037 -0.103 0.000 0.646 236 A CB -1.315 17.623 19.000 -0.104 0.000 0.806 236 A HN 0.701 nan 8.150 nan 0.000 0.448 237 G N -0.634 108.081 108.800 -0.142 0.000 2.192 237 G HA2 -0.202 3.758 3.960 0.000 0.000 0.193 237 G HA3 -0.202 3.758 3.960 0.000 0.000 0.193 237 G C 0.059 174.901 174.900 -0.097 0.000 0.999 237 G CA 0.743 45.784 45.100 -0.099 0.000 0.659 237 G HN 0.891 nan 8.290 nan 0.000 0.503 238 D N -1.260 119.069 120.400 -0.118 0.000 2.623 238 D HA 0.480 5.120 4.640 0.000 0.000 0.252 238 D C 1.560 177.795 176.300 -0.108 0.000 1.294 238 D CA 0.485 54.431 54.000 -0.089 0.000 0.824 238 D CB 0.083 40.846 40.800 -0.061 0.000 1.070 238 D HN 1.407 nan 8.370 nan 0.000 0.487 239 G N -0.035 108.666 108.800 -0.166 0.000 2.241 239 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 239 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 239 G C 0.608 175.359 174.900 -0.249 0.000 0.998 239 G CA 0.467 45.471 45.100 -0.160 0.000 0.621 239 G HN 0.855 nan 8.290 nan 0.000 0.519 240 T N -1.450 112.918 114.554 -0.309 0.000 2.910 240 T HA 0.806 5.156 4.350 0.000 0.000 0.279 240 T C -0.163 174.084 174.700 -0.756 0.000 0.989 240 T CA -0.704 61.212 62.100 -0.307 0.000 0.968 240 T CB 2.057 70.872 68.868 -0.089 0.000 1.135 240 T HN 0.461 nan 8.240 nan 0.000 0.562 241 F N 0.263 119.951 119.950 -0.437 0.000 2.611 241 F HA 0.608 5.135 4.527 0.000 0.000 0.324 241 F C -0.009 175.281 175.800 -0.849 0.000 1.061 241 F CA -0.921 56.674 58.000 -0.675 0.000 0.954 241 F CB 2.302 40.791 39.000 -0.852 0.000 1.301 241 F HN 0.817 nan 8.300 nan 0.000 0.482 242 Q N 1.531 121.270 119.800 -0.102 0.000 2.315 242 Q HA 0.635 4.975 4.340 0.000 0.000 0.273 242 Q C -1.839 174.418 176.000 0.428 0.000 1.053 242 Q CA -1.115 54.885 55.803 0.328 0.000 0.817 242 Q CB 3.541 32.467 28.738 0.313 0.000 1.326 242 Q HN 0.737 nan 8.270 nan 0.000 0.423 243 K N 2.459 123.192 120.400 0.556 0.000 2.522 243 K HA 0.628 4.948 4.320 0.000 0.000 0.275 243 K C -1.839 174.906 176.600 0.242 0.000 1.006 243 K CA -0.557 55.889 56.287 0.264 0.000 0.890 243 K CB 2.157 34.806 32.500 0.249 0.000 1.475 243 K HN 0.873 nan 8.250 nan 0.000 0.441 244 W N 0.181 121.434 121.300 -0.078 0.000 3.248 244 W HA 0.730 5.390 4.660 0.000 0.000 0.311 244 W C -2.170 174.222 176.519 -0.210 0.000 1.258 244 W CA -1.027 56.158 57.345 -0.268 0.000 1.191 244 W CB 1.066 30.088 29.460 -0.730 0.000 1.389 244 W HN 0.696 nan 8.180 nan 0.000 0.561 245 A N 1.584 124.597 122.820 0.323 0.000 2.371 245 A HA 0.890 5.210 4.320 0.000 0.000 0.311 245 A C -1.096 176.796 177.584 0.514 0.000 1.068 245 A CA -0.392 51.843 52.037 0.330 0.000 0.744 245 A CB 1.364 20.424 19.000 0.099 0.000 1.239 245 A HN 1.290 nan 8.150 nan 0.000 0.435 246 A N 0.848 123.967 122.820 0.498 0.000 2.350 246 A HA 0.895 5.216 4.320 0.000 0.000 0.318 246 A C -0.929 176.686 177.584 0.053 0.000 1.132 246 A CA -0.720 51.459 52.037 0.237 0.000 0.811 246 A CB 1.658 20.679 19.000 0.035 0.000 1.313 246 A HN 1.998 nan 8.150 nan 0.000 0.454 247 V N 1.071 120.790 119.914 -0.325 0.000 2.851 247 V HA 0.498 4.618 4.120 0.000 0.000 0.307 247 V C -1.228 174.533 176.094 -0.556 0.000 1.129 247 V CA -0.446 61.528 62.300 -0.543 0.000 0.932 247 V CB 2.143 33.289 31.823 -1.128 0.000 1.024 247 V HN 0.798 nan 8.190 nan 0.000 0.426 248 V N 7.123 126.789 119.914 -0.414 0.000 2.406 248 V HA 0.543 4.664 4.120 0.000 0.000 0.272 248 V C -0.093 175.732 176.094 -0.448 0.000 1.043 248 V CA -0.121 61.957 62.300 -0.369 0.000 0.915 248 V CB 1.499 33.190 31.823 -0.219 0.000 0.988 248 V HN 0.645 nan 8.190 nan 0.000 0.466 249 V N 7.231 126.847 119.914 -0.496 0.000 2.769 249 V HA 0.465 4.585 4.120 0.000 0.000 0.312 249 V C -2.553 173.393 176.094 -0.247 0.000 1.061 249 V CA -2.310 59.696 62.300 -0.489 0.000 0.931 249 V CB 2.540 33.897 31.823 -0.778 0.000 1.010 249 V HN 0.680 nan 8.190 nan 0.000 0.433 250 P HA 0.193 nan 4.420 nan 0.000 0.276 250 P C -0.169 177.129 177.300 -0.004 0.000 1.264 250 P CA -0.170 62.913 63.100 -0.029 0.000 0.769 250 P CB 0.388 32.095 31.700 0.011 0.000 0.840 251 S N 2.574 118.281 115.700 0.013 0.000 2.571 251 S HA 0.194 4.664 4.470 0.000 0.000 0.298 251 S C 1.372 176.016 174.600 0.073 0.000 1.280 251 S CA 0.385 58.618 58.200 0.055 0.000 1.052 251 S CB -0.641 62.599 63.200 0.067 0.000 0.799 251 S HN 0.970 nan 8.310 nan 0.000 0.501 252 G N 1.312 110.170 108.800 0.097 0.000 2.136 252 G HA2 -0.206 3.754 3.960 0.000 0.000 0.242 252 G HA3 -0.206 3.754 3.960 0.000 0.000 0.242 252 G C 0.119 175.080 174.900 0.102 0.000 0.989 252 G CA 0.307 45.465 45.100 0.096 0.000 0.682 252 G HN 0.787 nan 8.290 nan 0.000 0.522 253 E N -1.224 119.050 120.200 0.122 0.000 2.744 253 E HA 0.097 4.447 4.350 0.000 0.000 0.210 253 E C 1.271 178.011 176.600 0.234 0.000 0.950 253 E CA 0.116 56.606 56.400 0.151 0.000 1.282 253 E CB 0.336 30.130 29.700 0.155 0.000 1.123 253 E HN 0.412 nan 8.360 nan 0.000 0.544 254 E N 0.927 121.248 120.200 0.202 0.000 2.209 254 E HA -0.210 4.140 4.350 0.000 0.000 0.196 254 E C 1.411 178.196 176.600 0.309 0.000 0.993 254 E CA 1.179 57.717 56.400 0.230 0.000 0.819 254 E CB -0.005 29.854 29.700 0.265 0.000 0.745 254 E HN 0.149 nan 8.360 nan 0.000 0.477 255 Q N -0.123 119.828 119.800 0.252 0.000 2.472 255 Q HA 0.070 4.410 4.340 0.000 0.000 0.208 255 Q C 0.931 177.004 176.000 0.122 0.000 0.958 255 Q CA 0.509 56.432 55.803 0.200 0.000 0.932 255 Q CB 0.189 29.015 28.738 0.147 0.000 1.007 255 Q HN 0.102 nan 8.270 nan 0.000 0.508 256 R N -0.227 120.310 120.500 0.063 0.000 2.391 256 R HA 0.156 4.496 4.340 0.000 0.000 0.249 256 R C -0.740 175.268 176.300 -0.486 0.000 0.957 256 R CA 0.026 56.020 56.100 -0.177 0.000 1.093 256 R CB 0.397 30.545 30.300 -0.253 0.000 1.156 256 R HN 0.189 nan 8.270 nan 0.000 0.526 257 Y N -0.293 120.048 120.300 0.068 0.000 2.346 257 Y HA 0.206 4.756 4.550 0.000 0.000 0.332 257 Y C 0.109 176.214 175.900 0.342 0.000 0.985 257 Y CA -0.936 57.223 58.100 0.098 0.000 1.112 257 Y CB 2.205 40.549 38.460 -0.194 0.000 1.170 257 Y HN -0.105 nan 8.280 nan 0.000 0.447 258 T N -0.526 114.332 114.554 0.506 0.000 2.848 258 T HA 0.430 4.780 4.350 0.000 0.000 0.285 258 T C -0.931 173.736 174.700 -0.054 0.000 0.995 258 T CA -0.762 61.521 62.100 0.305 0.000 0.970 258 T CB 1.066 70.010 68.868 0.127 0.000 0.976 258 T HN 0.745 nan 8.240 nan 0.000 0.441 259 c N 5.036 123.342 118.600 -0.489 0.000 2.307 259 c HA 0.541 5.111 4.570 0.000 0.000 0.340 259 c C -0.325 173.485 174.090 -0.467 0.000 1.275 259 c CA -0.443 55.267 56.329 -1.032 0.000 1.811 259 c CB -1.198 40.548 42.510 -1.274 0.000 2.372 259 c HN 0.964 nan 8.230 nan 0.000 0.531 260 H N 4.981 123.871 119.070 -0.300 0.000 2.641 260 H HA 0.379 4.935 4.556 0.000 0.000 0.295 260 H C -0.249 174.977 175.328 -0.171 0.000 1.070 260 H CA -0.179 55.769 56.048 -0.167 0.000 1.257 260 H CB 0.967 30.669 29.762 -0.100 0.000 1.393 260 H HN 0.508 nan 8.280 nan 0.000 0.464 261 V N 5.020 124.921 119.914 -0.021 0.000 2.370 261 V HA 0.236 4.356 4.120 0.000 0.000 0.279 261 V C 0.124 176.193 176.094 -0.041 0.000 1.029 261 V CA -0.641 61.618 62.300 -0.069 0.000 0.870 261 V CB 1.233 33.002 31.823 -0.090 0.000 0.984 261 V HN 0.677 nan 8.190 nan 0.000 0.451 262 Q N 3.732 123.504 119.800 -0.047 0.000 2.330 262 Q HA 0.677 5.017 4.340 0.000 0.000 0.269 262 Q C -1.122 174.880 176.000 0.003 0.000 1.022 262 Q CA -0.662 55.124 55.803 -0.028 0.000 0.796 262 Q CB 2.735 31.447 28.738 -0.043 0.000 1.271 262 Q HN 0.895 nan 8.270 nan 0.000 0.450 263 H N 0.017 119.029 119.070 -0.097 0.000 3.046 263 H HA 0.119 4.675 4.556 0.000 0.000 0.361 263 H C -0.090 175.205 175.328 -0.054 0.000 1.235 263 H CA -0.413 55.578 56.048 -0.095 0.000 1.146 263 H CB 1.730 31.413 29.762 -0.131 0.000 1.859 263 H HN 0.687 nan 8.280 nan 0.000 0.548 264 E N 2.044 121.869 120.200 -0.624 0.000 2.267 264 E HA -0.105 4.245 4.350 0.000 0.000 0.197 264 E C 1.325 177.867 176.600 -0.097 0.000 0.998 264 E CA 1.231 57.430 56.400 -0.335 0.000 0.830 264 E CB -0.087 29.387 29.700 -0.377 0.000 0.751 264 E HN 0.789 nan 8.360 nan 0.000 0.491 265 G N 0.010 108.903 108.800 0.156 0.000 2.838 265 G HA2 0.064 4.024 3.960 0.000 0.000 0.210 265 G HA3 0.064 4.024 3.960 0.000 0.000 0.210 265 G C 0.552 175.553 174.900 0.168 0.000 1.153 265 G CA -0.306 44.937 45.100 0.238 0.000 0.778 265 G HN 0.010 nan 8.290 nan 0.000 0.539 266 L N 1.877 123.193 121.223 0.155 0.000 2.281 266 L HA 0.252 4.592 4.340 0.000 0.000 0.285 266 L C -0.836 176.064 176.870 0.050 0.000 1.074 266 L CA -1.735 53.157 54.840 0.087 0.000 0.817 266 L CB 1.781 43.881 42.059 0.070 0.000 1.168 266 L HN -0.040 nan 8.230 nan 0.000 0.434 267 P HA -0.151 nan 4.420 nan 0.000 0.223 267 P C -0.349 176.960 177.300 0.015 0.000 1.144 267 P CA 1.190 64.307 63.100 0.028 0.000 0.783 267 P CB 0.210 31.929 31.700 0.031 0.000 0.771 268 E N -1.291 118.918 120.200 0.015 0.000 2.422 268 E HA 0.270 4.620 4.350 0.000 0.000 0.289 268 E C -3.144 173.457 176.600 0.001 0.000 0.985 268 E CA -2.222 54.180 56.400 0.002 0.000 0.812 268 E CB 0.457 30.157 29.700 0.000 0.000 1.226 268 E HN -0.135 nan 8.360 nan 0.000 0.419 269 P HA -0.026 nan 4.420 nan 0.000 0.264 269 P C -0.151 177.145 177.300 -0.007 0.000 1.179 269 P CA -0.092 62.997 63.100 -0.018 0.000 0.763 269 P CB 0.628 32.300 31.700 -0.047 0.000 0.806 270 V N 3.314 123.230 119.914 0.004 0.000 2.713 270 V HA 0.468 4.588 4.120 0.000 0.000 0.307 270 V C 0.555 176.673 176.094 0.040 0.000 1.052 270 V CA -0.126 62.186 62.300 0.019 0.000 0.967 270 V CB 1.913 33.747 31.823 0.019 0.000 1.019 270 V HN 0.606 nan 8.190 nan 0.000 0.459 271 T N 4.918 119.508 114.554 0.059 0.000 2.881 271 T HA 0.552 4.902 4.350 0.000 0.000 0.291 271 T C -0.743 174.002 174.700 0.074 0.000 0.990 271 T CA -0.396 61.759 62.100 0.092 0.000 0.976 271 T CB 1.017 69.975 68.868 0.149 0.000 0.970 271 T HN 0.217 nan 8.240 nan 0.000 0.438 272 L N 2.450 123.704 121.223 0.052 0.000 2.440 272 L HA 0.665 5.005 4.340 0.000 0.000 0.262 272 L C 1.273 178.243 176.870 0.168 0.000 1.072 272 L CA -0.497 54.404 54.840 0.102 0.000 0.798 272 L CB 1.106 43.224 42.059 0.098 0.000 1.307 272 L HN 0.673 nan 8.230 nan 0.000 0.475 273 R N -1.258 119.392 120.500 0.251 0.000 4.528 273 R HA 0.154 4.495 4.340 0.000 0.000 0.121 273 R C -1.230 175.366 176.300 0.492 0.000 0.727 273 R CA 0.116 56.415 56.100 0.332 0.000 0.977 273 R CB 1.043 31.482 30.300 0.231 0.000 1.506 273 R HN 0.546 nan 8.270 nan 0.000 0.428 274 W N 0.000 121.397 121.300 0.162 0.000 2.388 274 W HA 0.000 4.660 4.660 0.000 0.000 0.303 274 W CA 0.000 57.430 57.345 0.142 0.000 1.226 274 W CB 0.000 29.557 29.460 0.161 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535