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 3mzn_1_A DATA FIRST_RESID 1 DATA SEQUENCE LFPKITKMNV VPVAGEDGFL LNLSGGHEPW FIRCVLVLED ESGNRGVGEI DATA SEQUENCE PSSEGILNGL EKCRSLVEGA RVNEVKQVLS RARGLLAQGG PEERGRQTFD DATA SEQUENCE LRVAVHVITA IESALFDLFG QALGMPVADL LGQYGRQRDE VEALGYLFLL DATA SEQUENCE GDPDKTDLPY PRVADPVDAW DEVRYREAMT PEAVANLARA AYDRYGFKDF DATA SEQUENCE KLKGGVLRGE EEADCIRALH EAFPEARLAL DPNGAWKLDE AVRVLEPIKH DATA SEQUENCE LLSYAEDPCG QEGGFSGRET MAEFKKRTGL PTATNMIATD YKQLQYAVQL DATA SEQUENCE NSVDIPLADC HFWTMQGAVA VGELCNEWGM TWGSHSNNHF DISLAMMTHV DATA SEQUENCE AAACPGEITA IDTHWIWQDG QRITREPFQI RDGKLTVPKT PGLGIELDDD DATA SEQUENCE KLMEAHETYK RLDVTQRNDA MAMQYLIPGW EFDPKRPALV EGHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.832 176.870 -0.063 0.000 1.165 1 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 1 L CB 0.000 42.087 42.059 0.047 0.000 0.961 2 F N 1.961 121.910 119.950 -0.001 0.000 2.496 2 F HA 0.277 4.805 4.527 0.002 0.000 0.344 2 F C -1.587 174.206 175.800 -0.011 0.000 1.155 2 F CA -0.908 57.095 58.000 0.004 0.000 1.302 2 F CB 0.200 39.198 39.000 -0.004 0.000 1.159 2 F HN 0.167 nan 8.300 nan 0.000 0.595 3 P HA 0.076 nan 4.420 nan 0.000 0.271 3 P C -1.136 176.204 177.300 0.067 0.000 1.218 3 P CA -0.313 62.837 63.100 0.083 0.000 0.780 3 P CB 0.700 32.441 31.700 0.068 0.000 0.901 4 K N 1.619 122.039 120.400 0.033 0.000 2.118 4 K HA 0.359 4.680 4.320 0.002 0.000 0.264 4 K C 0.317 176.920 176.600 0.005 0.000 1.000 4 K CA -0.929 55.365 56.287 0.011 0.000 0.929 4 K CB 0.550 33.052 32.500 0.004 0.000 1.021 4 K HN 0.363 nan 8.250 nan 0.000 0.463 5 I N 3.104 123.669 120.570 -0.008 0.000 2.517 5 I HA -0.069 4.102 4.170 0.002 0.000 0.285 5 I C 1.632 177.745 176.117 -0.006 0.000 1.106 5 I CA 0.712 62.008 61.300 -0.008 0.000 1.402 5 I CB 0.373 38.362 38.000 -0.018 0.000 1.399 5 I HN 0.823 nan 8.210 nan 0.000 0.535 6 T N 2.661 117.214 114.554 -0.003 0.000 2.990 6 T HA 0.175 4.526 4.350 0.002 0.000 0.249 6 T C 0.632 175.328 174.700 -0.006 0.000 1.039 6 T CA -0.084 62.014 62.100 -0.003 0.000 1.036 6 T CB 0.628 69.496 68.868 -0.001 0.000 0.994 6 T HN 0.503 nan 8.240 nan 0.000 0.489 7 K N 0.343 120.739 120.400 -0.007 0.000 2.523 7 K HA 0.628 4.949 4.320 0.002 0.000 0.257 7 K C -1.988 174.605 176.600 -0.012 0.000 0.932 7 K CA -0.916 55.365 56.287 -0.010 0.000 0.812 7 K CB 2.460 34.954 32.500 -0.011 0.000 1.326 7 K HN 0.213 nan 8.250 nan 0.000 0.433 8 M N 3.625 123.216 119.600 -0.015 0.000 2.213 8 M HA 0.442 4.923 4.480 0.002 0.000 0.286 8 M C -1.973 174.312 176.300 -0.026 0.000 1.008 8 M CA -0.416 54.874 55.300 -0.017 0.000 0.937 8 M CB 1.522 34.114 32.600 -0.012 0.000 1.600 8 M HN 0.624 nan 8.290 nan 0.000 0.450 9 N N 3.017 121.696 118.700 -0.035 0.000 2.372 9 N HA 0.543 5.284 4.740 0.002 0.000 0.285 9 N C -1.516 173.956 175.510 -0.063 0.000 1.008 9 N CA -0.479 52.537 53.050 -0.056 0.000 0.880 9 N CB 2.595 41.037 38.487 -0.074 0.000 1.239 9 N HN 0.388 nan 8.380 nan 0.000 0.484 10 V N 2.647 122.519 119.914 -0.070 0.000 2.350 10 V HA 0.382 4.503 4.120 0.002 0.000 0.276 10 V C -0.430 175.587 176.094 -0.127 0.000 1.028 10 V CA -0.606 61.652 62.300 -0.071 0.000 0.860 10 V CB 1.119 32.918 31.823 -0.041 0.000 0.990 10 V HN 0.388 nan 8.190 nan 0.000 0.453 11 V N 7.755 127.581 119.914 -0.146 0.000 2.327 11 V HA 0.331 4.453 4.120 0.002 0.000 0.272 11 V C -2.287 173.706 176.094 -0.168 0.000 1.019 11 V CA -1.669 60.492 62.300 -0.233 0.000 0.814 11 V CB 1.562 33.234 31.823 -0.252 0.000 1.040 11 V HN 0.688 nan 8.190 nan 0.000 0.440 12 P HA 0.333 nan 4.420 nan 0.000 0.271 12 P C -0.528 176.583 177.300 -0.316 0.000 1.216 12 P CA 0.193 63.019 63.100 -0.456 0.000 0.776 12 P CB 1.836 32.902 31.700 -1.058 0.000 0.881 13 V N -1.278 118.499 119.914 -0.229 0.000 3.159 13 V HA 0.976 5.097 4.120 0.002 0.000 0.308 13 V C -1.151 174.991 176.094 0.080 0.000 1.190 13 V CA -1.467 60.832 62.300 -0.001 0.000 1.037 13 V CB 1.681 33.499 31.823 -0.008 0.000 1.060 13 V HN 0.723 nan 8.190 nan 0.000 0.437 14 A N 0.524 123.407 122.820 0.105 0.000 2.422 14 A HA 1.026 5.347 4.320 0.002 0.000 0.302 14 A C -0.094 177.446 177.584 -0.073 0.000 1.041 14 A CA -0.026 51.988 52.037 -0.039 0.000 0.708 14 A CB 1.564 20.575 19.000 0.018 0.000 1.257 14 A HN 2.063 nan 8.150 nan 0.000 0.414 15 G N -0.037 108.398 108.800 -0.608 0.000 3.108 15 G HA2 0.648 4.609 3.960 0.002 0.000 0.268 15 G HA3 0.648 4.609 3.960 0.002 0.000 0.268 15 G C -0.859 173.956 174.900 -0.141 0.000 1.361 15 G CA -0.601 44.279 45.100 -0.366 0.000 1.047 15 G HN 0.723 nan 8.290 nan 0.000 0.540 16 E N -0.426 119.856 120.200 0.136 0.000 2.214 16 E HA 0.460 4.811 4.350 0.002 0.000 0.274 16 E C -1.321 175.410 176.600 0.219 0.000 0.977 16 E CA -0.463 56.013 56.400 0.127 0.000 0.827 16 E CB 2.163 31.870 29.700 0.011 0.000 1.130 16 E HN 0.345 nan 8.360 nan 0.000 0.394 17 D N 0.099 120.564 120.400 0.108 0.000 2.596 17 D HA 0.400 5.041 4.640 0.002 0.000 0.234 17 D C -0.536 175.816 176.300 0.086 0.000 1.181 17 D CA -0.497 53.562 54.000 0.097 0.000 0.856 17 D CB 1.723 42.570 40.800 0.078 0.000 1.498 17 D HN 0.449 nan 8.370 nan 0.000 0.446 18 G N 0.028 108.912 108.800 0.139 0.000 2.588 18 G HA2 0.221 4.182 3.960 0.002 0.000 0.281 18 G HA3 0.221 4.182 3.960 0.002 0.000 0.281 18 G C -0.290 174.565 174.900 -0.076 0.000 1.236 18 G CA -0.665 44.512 45.100 0.129 0.000 0.969 18 G HN 0.490 nan 8.290 nan 0.000 0.504 19 F N 0.835 120.457 119.950 -0.547 0.000 2.669 19 F HA 0.288 4.816 4.527 0.002 0.000 0.353 19 F C -0.205 175.268 175.800 -0.546 0.000 1.192 19 F CA -1.150 56.413 58.000 -0.729 0.000 1.317 19 F CB -0.088 38.288 39.000 -1.040 0.000 1.652 19 F HN -0.089 nan 8.300 nan 0.000 0.608 20 L N 3.064 124.010 121.223 -0.463 0.000 2.410 20 L HA 0.152 4.493 4.340 0.002 0.000 0.273 20 L C -0.090 176.478 176.870 -0.503 0.000 1.152 20 L CA 0.365 54.710 54.840 -0.826 0.000 0.855 20 L CB 0.865 41.819 42.059 -1.840 0.000 1.129 20 L HN 0.288 nan 8.230 nan 0.000 0.463 21 L N 4.225 125.299 121.223 -0.248 0.000 2.322 21 L HA 0.571 4.912 4.340 0.002 0.000 0.279 21 L C -0.092 176.823 176.870 0.075 0.000 1.036 21 L CA -0.538 54.239 54.840 -0.105 0.000 0.807 21 L CB 1.476 43.432 42.059 -0.171 0.000 1.226 21 L HN 0.901 nan 8.230 nan 0.000 0.433 22 N N 0.524 119.297 118.700 0.121 0.000 3.277 22 N HA 0.222 4.963 4.740 0.002 0.000 0.278 22 N C 0.086 175.744 175.510 0.246 0.000 1.544 22 N CA -0.914 52.255 53.050 0.197 0.000 0.869 22 N CB 0.841 39.517 38.487 0.314 0.000 1.584 22 N HN 0.307 nan 8.380 nan 0.000 0.564 23 L N 0.124 121.515 121.223 0.281 0.000 2.127 23 L HA 0.072 4.413 4.340 0.002 0.000 0.211 23 L C 1.587 178.843 176.870 0.643 0.000 1.089 23 L CA 1.903 56.977 54.840 0.390 0.000 0.757 23 L CB -0.761 41.486 42.059 0.313 0.000 0.899 23 L HN 0.748 nan 8.230 nan 0.000 0.434 24 S N -0.629 115.377 115.700 0.511 0.000 2.522 24 S HA 0.368 4.839 4.470 0.002 0.000 0.227 24 S C 0.854 175.749 174.600 0.491 0.000 0.986 24 S CA 0.523 58.983 58.200 0.433 0.000 0.929 24 S CB -0.244 63.095 63.200 0.231 0.000 0.769 24 S HN 0.871 nan 8.310 nan 0.000 0.529 25 G N -0.165 108.800 108.800 0.276 0.000 2.240 25 G HA2 0.308 4.270 3.960 0.002 0.000 0.199 25 G HA3 0.308 4.270 3.960 0.002 0.000 0.199 25 G C -0.454 174.412 174.900 -0.057 0.000 1.342 25 G CA -0.517 44.478 45.100 -0.173 0.000 1.145 25 G HN 0.525 nan 8.290 nan 0.000 0.477 26 G N -0.627 108.159 108.800 -0.024 0.000 2.461 26 G HA2 0.652 4.613 3.960 0.002 0.000 0.323 26 G HA3 0.652 4.613 3.960 0.002 0.000 0.323 26 G C -0.412 174.597 174.900 0.181 0.000 1.229 26 G CA -0.411 44.785 45.100 0.159 0.000 0.941 26 G HN 0.723 nan 8.290 nan 0.000 0.477 27 H N 1.098 120.146 119.070 -0.036 0.000 2.972 27 H HA 0.014 4.571 4.556 0.002 0.000 0.343 27 H C 0.299 175.520 175.328 -0.180 0.000 1.054 27 H CA 0.253 56.214 56.048 -0.146 0.000 1.412 27 H CB 1.394 31.017 29.762 -0.231 0.000 1.385 27 H HN 0.505 nan 8.280 nan 0.000 0.600 28 E N 3.900 123.934 120.200 -0.278 0.000 2.408 28 E HA -0.030 4.321 4.350 0.002 0.000 0.259 28 E C -1.528 174.583 176.600 -0.815 0.000 1.110 28 E CA -1.649 54.300 56.400 -0.752 0.000 0.929 28 E CB 0.368 29.399 29.700 -1.113 0.000 0.971 28 E HN 0.488 nan 8.360 nan 0.000 0.438 29 P HA -0.105 nan 4.420 nan 0.000 0.225 29 P C -0.946 176.096 177.300 -0.431 0.000 1.148 29 P CA 0.990 63.485 63.100 -1.009 0.000 0.779 29 P CB -0.002 30.952 31.700 -1.243 0.000 0.780 30 W N 0.536 121.736 121.300 -0.167 0.000 2.632 30 W HA 0.627 5.288 4.660 0.002 0.000 0.328 30 W C -0.866 175.626 176.519 -0.044 0.000 1.044 30 W CA -1.711 55.562 57.345 -0.120 0.000 1.225 30 W CB 0.041 29.402 29.460 -0.165 0.000 1.396 30 W HN -0.181 nan 8.180 nan 0.000 0.499 31 F N 1.568 121.538 119.950 0.034 0.000 2.492 31 F HA 0.854 5.382 4.527 0.002 0.000 0.327 31 F C -0.772 175.067 175.800 0.065 0.000 1.079 31 F CA -1.955 56.018 58.000 -0.044 0.000 0.967 31 F CB 1.026 39.914 39.000 -0.185 0.000 1.169 31 F HN 0.268 nan 8.300 nan 0.000 0.472 32 I N 4.192 124.802 120.570 0.067 0.000 2.441 32 I HA 0.539 4.710 4.170 0.002 0.000 0.295 32 I C -0.344 175.823 176.117 0.084 0.000 0.994 32 I CA -0.864 60.471 61.300 0.060 0.000 1.144 32 I CB 1.572 39.666 38.000 0.158 0.000 1.314 32 I HN 0.639 nan 8.210 nan 0.000 0.445 33 R N 3.547 124.090 120.500 0.071 0.000 2.817 33 R HA 0.560 4.901 4.340 0.002 0.000 0.268 33 R C -1.624 174.686 176.300 0.017 0.000 1.027 33 R CA -0.684 55.482 56.100 0.109 0.000 0.928 33 R CB 1.850 32.318 30.300 0.280 0.000 1.228 33 R HN 0.650 nan 8.270 nan 0.000 0.469 34 C N 1.112 120.428 119.300 0.027 0.000 2.396 34 C HA 0.680 5.141 4.460 0.002 0.000 0.321 34 C C -0.523 174.481 174.990 0.023 0.000 1.233 34 C CA -0.358 58.645 59.018 -0.024 0.000 1.440 34 C CB 0.806 28.529 27.740 -0.028 0.000 2.110 34 C HN 0.480 nan 8.230 nan 0.000 0.473 35 V N 6.800 126.707 119.914 -0.012 0.000 2.435 35 V HA 0.484 4.605 4.120 0.002 0.000 0.290 35 V C -0.173 175.909 176.094 -0.020 0.000 1.030 35 V CA -0.473 61.826 62.300 -0.001 0.000 0.881 35 V CB 1.420 33.224 31.823 -0.031 0.000 0.983 35 V HN 0.788 nan 8.190 nan 0.000 0.445 36 L N 6.661 127.887 121.223 0.005 0.000 2.296 36 L HA 0.702 5.043 4.340 0.002 0.000 0.286 36 L C -0.548 176.319 176.870 -0.005 0.000 1.023 36 L CA 0.135 54.974 54.840 -0.001 0.000 0.812 36 L CB 1.693 43.765 42.059 0.021 0.000 1.223 36 L HN 0.445 nan 8.230 nan 0.000 0.421 37 V N 6.616 126.518 119.914 -0.019 0.000 2.407 37 V HA 0.467 4.589 4.120 0.002 0.000 0.291 37 V C -0.156 175.931 176.094 -0.012 0.000 1.018 37 V CA -0.551 61.739 62.300 -0.017 0.000 0.842 37 V CB 1.429 33.233 31.823 -0.032 0.000 0.996 37 V HN 0.608 nan 8.190 nan 0.000 0.426 38 L N 4.015 125.237 121.223 -0.002 0.000 2.334 38 L HA 0.707 5.048 4.340 0.002 0.000 0.276 38 L C -0.157 176.714 176.870 0.002 0.000 1.014 38 L CA -0.433 54.406 54.840 -0.001 0.000 0.815 38 L CB 2.200 44.261 42.059 0.003 0.000 1.268 38 L HN 0.662 nan 8.230 nan 0.000 0.428 39 E N 1.589 121.789 120.200 0.000 0.000 2.248 39 E HA 0.327 4.678 4.350 0.002 0.000 0.267 39 E C -1.721 174.884 176.600 0.007 0.000 0.877 39 E CA -0.681 55.722 56.400 0.005 0.000 0.759 39 E CB 2.201 31.901 29.700 0.001 0.000 1.182 39 E HN 0.678 nan 8.360 nan 0.000 0.418 40 D N 1.747 122.156 120.400 0.015 0.000 2.449 40 D HA 0.119 4.760 4.640 0.002 0.000 0.250 40 D C 0.508 176.819 176.300 0.017 0.000 1.050 40 D CA -0.441 53.570 54.000 0.018 0.000 1.024 40 D CB 0.811 41.630 40.800 0.032 0.000 1.218 40 D HN 0.465 nan 8.370 nan 0.000 0.566 41 E N -0.668 119.542 120.200 0.018 0.000 2.219 41 E HA -0.176 4.175 4.350 0.002 0.000 0.198 41 E C 1.433 178.041 176.600 0.012 0.000 0.998 41 E CA 1.527 57.935 56.400 0.013 0.000 0.818 41 E CB -0.097 29.610 29.700 0.012 0.000 0.741 41 E HN 0.562 nan 8.360 nan 0.000 0.477 42 S N -1.037 114.674 115.700 0.018 0.000 2.603 42 S HA 0.131 4.602 4.470 0.002 0.000 0.220 42 S C 1.595 176.203 174.600 0.014 0.000 0.967 42 S CA 0.389 58.598 58.200 0.015 0.000 0.920 42 S CB 0.474 63.686 63.200 0.020 0.000 0.773 42 S HN 0.382 nan 8.310 nan 0.000 0.529 43 G N 1.090 109.899 108.800 0.015 0.000 2.176 43 G HA2 -0.266 3.695 3.960 0.002 0.000 0.253 43 G HA3 -0.266 3.695 3.960 0.002 0.000 0.253 43 G C -0.130 174.780 174.900 0.017 0.000 0.979 43 G CA -0.038 45.069 45.100 0.013 0.000 0.641 43 G HN 0.623 nan 8.290 nan 0.000 0.530 44 N N 0.224 118.939 118.700 0.024 0.000 2.482 44 N HA 0.523 5.264 4.740 0.002 0.000 0.260 44 N C 0.342 175.868 175.510 0.025 0.000 1.236 44 N CA -0.005 53.062 53.050 0.029 0.000 0.938 44 N CB 0.386 38.898 38.487 0.041 0.000 1.128 44 N HN 0.280 nan 8.380 nan 0.000 0.448 45 R N 0.204 120.719 120.500 0.024 0.000 2.686 45 R HA 0.510 4.851 4.340 0.002 0.000 0.286 45 R C -0.494 175.821 176.300 0.025 0.000 0.969 45 R CA -0.910 55.202 56.100 0.020 0.000 0.898 45 R CB 2.011 32.318 30.300 0.011 0.000 1.183 45 R HN 0.559 nan 8.270 nan 0.000 0.456 46 G N 0.886 109.701 108.800 0.024 0.000 2.482 46 G HA2 0.589 4.550 3.960 0.002 0.000 0.317 46 G HA3 0.589 4.550 3.960 0.002 0.000 0.317 46 G C -0.743 174.171 174.900 0.024 0.000 1.241 46 G CA -0.525 44.593 45.100 0.031 0.000 0.967 46 G HN 0.398 nan 8.290 nan 0.000 0.482 47 V N -0.987 118.943 119.914 0.026 0.000 3.040 47 V HA 1.045 5.166 4.120 0.002 0.000 0.312 47 V C 0.133 176.250 176.094 0.039 0.000 1.115 47 V CA -0.491 61.823 62.300 0.024 0.000 0.998 47 V CB 1.676 33.506 31.823 0.013 0.000 1.042 47 V HN 1.359 nan 8.190 nan 0.000 0.433 48 G N 0.910 109.738 108.800 0.048 0.000 2.659 48 G HA2 0.677 4.638 3.960 0.002 0.000 0.296 48 G HA3 0.677 4.638 3.960 0.002 0.000 0.296 48 G C -1.716 173.241 174.900 0.095 0.000 1.369 48 G CA -0.526 44.618 45.100 0.073 0.000 0.937 48 G HN 1.074 nan 8.290 nan 0.000 0.485 49 E N 0.323 120.611 120.200 0.147 0.000 2.272 49 E HA 0.689 5.040 4.350 0.002 0.000 0.269 49 E C -0.835 175.930 176.600 0.275 0.000 0.877 49 E CA -0.794 55.721 56.400 0.190 0.000 0.755 49 E CB 2.176 32.009 29.700 0.221 0.000 1.192 49 E HN 0.644 nan 8.360 nan 0.000 0.422 50 I N -0.832 119.867 120.570 0.214 0.000 3.279 50 I HA 0.605 4.777 4.170 0.002 0.000 0.315 50 I C -2.788 173.373 176.117 0.072 0.000 1.225 50 I CA -3.042 58.389 61.300 0.219 0.000 0.947 50 I CB 1.892 40.038 38.000 0.243 0.000 1.293 50 I HN 0.267 nan 8.210 nan 0.000 0.468 51 P HA 0.126 nan 4.420 nan 0.000 0.269 51 P C -0.793 176.461 177.300 -0.076 0.000 1.217 51 P CA 0.043 63.082 63.100 -0.102 0.000 0.783 51 P CB 0.680 32.213 31.700 -0.278 0.000 0.898 52 S N 0.056 115.733 115.700 -0.038 0.000 2.599 52 S HA 0.815 5.286 4.470 0.002 0.000 0.294 52 S C -1.041 173.572 174.600 0.021 0.000 1.094 52 S CA -0.216 57.977 58.200 -0.011 0.000 0.931 52 S CB 0.612 63.799 63.200 -0.023 0.000 1.093 52 S HN 0.605 nan 8.310 nan 0.000 0.488 53 S N 1.689 117.415 115.700 0.044 0.000 2.615 53 S HA 0.402 4.873 4.470 0.002 0.000 0.268 53 S C 0.196 174.841 174.600 0.074 0.000 1.146 53 S CA -0.780 57.463 58.200 0.072 0.000 0.818 53 S CB 0.619 63.860 63.200 0.069 0.000 1.111 53 S HN 0.655 nan 8.310 nan 0.000 0.465 54 E N 0.659 120.907 120.200 0.079 0.000 2.110 54 E HA -0.035 4.316 4.350 0.002 0.000 0.193 54 E C 2.050 178.686 176.600 0.060 0.000 0.988 54 E CA 1.328 57.770 56.400 0.071 0.000 0.804 54 E CB -0.671 29.067 29.700 0.063 0.000 0.745 54 E HN 0.775 nan 8.360 nan 0.000 0.458 55 G N 1.299 110.136 108.800 0.061 0.000 2.440 55 G HA2 -0.258 3.703 3.960 0.002 0.000 0.218 55 G HA3 -0.258 3.703 3.960 0.002 0.000 0.218 55 G C 1.596 176.535 174.900 0.065 0.000 1.154 55 G CA 0.675 45.812 45.100 0.061 0.000 0.767 55 G HN 0.127 nan 8.290 nan 0.000 0.552 56 I N 0.278 120.890 120.570 0.071 0.000 2.252 56 I HA -0.084 4.087 4.170 0.002 0.000 0.245 56 I C 2.691 178.841 176.117 0.056 0.000 1.102 56 I CA 0.553 61.898 61.300 0.076 0.000 1.385 56 I CB -0.124 37.920 38.000 0.073 0.000 1.064 56 I HN 0.125 nan 8.210 nan 0.000 0.414 57 L N 0.347 121.596 121.223 0.043 0.000 2.083 57 L HA -0.221 4.120 4.340 0.002 0.000 0.209 57 L C 2.234 179.124 176.870 0.033 0.000 1.083 57 L CA 1.171 56.029 54.840 0.030 0.000 0.752 57 L CB -0.732 41.345 42.059 0.030 0.000 0.899 57 L HN 0.333 nan 8.230 nan 0.000 0.433 58 N N 0.366 119.089 118.700 0.039 0.000 2.142 58 N HA -0.113 4.629 4.740 0.002 0.000 0.186 58 N C 1.869 177.400 175.510 0.034 0.000 1.023 58 N CA 1.472 54.543 53.050 0.035 0.000 0.852 58 N CB -0.555 37.954 38.487 0.036 0.000 0.998 58 N HN 0.330 nan 8.380 nan 0.000 0.424 59 G N 1.239 110.065 108.800 0.042 0.000 2.418 59 G HA2 -0.158 3.803 3.960 0.002 0.000 0.217 59 G HA3 -0.158 3.803 3.960 0.002 0.000 0.217 59 G C 1.699 176.622 174.900 0.039 0.000 1.158 59 G CA 0.340 45.467 45.100 0.044 0.000 0.771 59 G HN 0.222 nan 8.290 nan 0.000 0.545 60 L N 0.073 121.320 121.223 0.040 0.000 2.056 60 L HA -0.030 4.311 4.340 0.002 0.000 0.207 60 L C 2.930 179.812 176.870 0.021 0.000 1.078 60 L CA 0.886 55.745 54.840 0.032 0.000 0.749 60 L CB -0.230 41.846 42.059 0.029 0.000 0.901 60 L HN 0.103 nan 8.230 nan 0.000 0.433 61 E N 0.193 120.405 120.200 0.019 0.000 2.110 61 E HA -0.255 4.096 4.350 0.002 0.000 0.193 61 E C 2.075 178.684 176.600 0.013 0.000 0.988 61 E CA 1.089 57.497 56.400 0.014 0.000 0.804 61 E CB -0.085 29.624 29.700 0.015 0.000 0.745 61 E HN 0.374 nan 8.360 nan 0.000 0.458 62 K N 0.085 120.496 120.400 0.017 0.000 2.148 62 K HA -0.076 4.245 4.320 0.002 0.000 0.204 62 K C 1.680 178.288 176.600 0.012 0.000 1.050 62 K CA 1.197 57.493 56.287 0.015 0.000 0.942 62 K CB 0.027 32.538 32.500 0.018 0.000 0.724 62 K HN 0.097 nan 8.250 nan 0.000 0.446 63 C N 0.523 119.832 119.300 0.015 0.000 2.626 63 C HA 0.192 4.654 4.460 0.002 0.000 0.266 63 C C 2.182 177.176 174.990 0.005 0.000 1.317 63 C CA -0.464 58.561 59.018 0.011 0.000 1.716 63 C CB -1.048 26.703 27.740 0.017 0.000 1.819 63 C HN 0.511 nan 8.230 nan 0.000 0.578 64 R N 2.348 122.851 120.500 0.005 0.000 2.103 64 R HA -0.173 4.168 4.340 0.002 0.000 0.242 64 R C 2.100 178.397 176.300 -0.004 0.000 1.142 64 R CA 2.255 58.355 56.100 0.000 0.000 0.960 64 R CB -0.211 30.089 30.300 0.000 0.000 0.858 64 R HN 0.616 nan 8.270 nan 0.000 0.439 65 S N -0.480 115.217 115.700 -0.004 0.000 2.562 65 S HA 0.043 4.514 4.470 0.002 0.000 0.221 65 S C 1.778 176.372 174.600 -0.010 0.000 0.975 65 S CA 0.157 58.353 58.200 -0.007 0.000 0.918 65 S CB 0.032 63.230 63.200 -0.005 0.000 0.772 65 S HN 0.342 nan 8.310 nan 0.000 0.531 66 L N 0.479 121.696 121.223 -0.011 0.000 2.375 66 L HA 0.150 4.491 4.340 0.002 0.000 0.215 66 L C 2.114 178.969 176.870 -0.024 0.000 1.108 66 L CA 0.269 55.099 54.840 -0.017 0.000 0.830 66 L CB -0.194 41.857 42.059 -0.014 0.000 0.959 66 L HN 0.250 nan 8.230 nan 0.000 0.457 67 V N -1.350 118.552 119.914 -0.019 0.000 2.521 67 V HA -0.019 4.102 4.120 0.002 0.000 0.239 67 V C 0.854 176.933 176.094 -0.025 0.000 1.053 67 V CA 0.214 62.500 62.300 -0.024 0.000 1.073 67 V CB -0.134 31.681 31.823 -0.015 0.000 0.746 67 V HN 0.258 nan 8.190 nan 0.000 0.476 68 E N 0.605 120.795 120.200 -0.017 0.000 2.558 68 E HA 0.274 4.626 4.350 0.002 0.000 0.255 68 E C 1.221 177.810 176.600 -0.018 0.000 0.968 68 E CA 0.893 57.283 56.400 -0.015 0.000 0.939 68 E CB 0.222 29.915 29.700 -0.011 0.000 0.921 68 E HN 0.558 nan 8.360 nan 0.000 0.477 69 G N 2.248 111.037 108.800 -0.018 0.000 2.225 69 G HA2 -0.348 3.614 3.960 0.002 0.000 0.254 69 G HA3 -0.348 3.614 3.960 0.002 0.000 0.254 69 G C 0.418 175.302 174.900 -0.027 0.000 0.988 69 G CA -0.005 45.085 45.100 -0.018 0.000 0.625 69 G HN 0.814 nan 8.290 nan 0.000 0.527 70 A N 0.449 123.246 122.820 -0.038 0.000 2.407 70 A HA 0.679 5.000 4.320 0.002 0.000 0.248 70 A C 0.798 178.344 177.584 -0.063 0.000 1.082 70 A CA 0.097 52.099 52.037 -0.059 0.000 0.785 70 A CB 0.281 19.234 19.000 -0.078 0.000 1.020 70 A HN 0.506 nan 8.150 nan 0.000 0.489 71 R N 0.952 121.405 120.500 -0.079 0.000 2.441 71 R HA 0.245 4.586 4.340 0.002 0.000 0.284 71 R C 1.379 177.574 176.300 -0.174 0.000 1.070 71 R CA 0.150 56.208 56.100 -0.071 0.000 1.047 71 R CB 1.095 31.375 30.300 -0.033 0.000 1.016 71 R HN 0.716 nan 8.270 nan 0.000 0.477 72 V N 0.423 120.251 119.914 -0.144 0.000 2.759 72 V HA -0.213 3.909 4.120 0.002 0.000 0.256 72 V C 1.624 177.297 176.094 -0.702 0.000 1.080 72 V CA 1.785 63.933 62.300 -0.254 0.000 1.101 72 V CB -0.655 31.140 31.823 -0.045 0.000 0.698 72 V HN 0.831 nan 8.190 nan 0.000 0.477 73 N N 1.243 119.385 118.700 -0.931 0.000 2.494 73 N HA -0.155 4.586 4.740 0.002 0.000 0.182 73 N C 1.294 176.140 175.510 -1.107 0.000 1.076 73 N CA 1.303 53.337 53.050 -1.693 0.000 0.908 73 N CB -0.415 36.999 38.487 -1.789 0.000 0.967 73 N HN 0.735 nan 8.380 nan 0.000 0.449 74 E N 0.544 120.350 120.200 -0.658 0.000 2.445 74 E HA 0.025 4.376 4.350 0.002 0.000 0.189 74 E C 1.503 177.869 176.600 -0.390 0.000 1.069 74 E CA -0.279 55.868 56.400 -0.422 0.000 0.871 74 E CB 0.317 29.862 29.700 -0.258 0.000 0.991 74 E HN 0.114 nan 8.360 nan 0.000 0.481 75 V N 1.718 121.308 119.914 -0.540 0.000 2.277 75 V HA -0.414 3.707 4.120 0.002 0.000 0.253 75 V C 1.879 177.815 176.094 -0.264 0.000 1.067 75 V CA 2.157 64.204 62.300 -0.422 0.000 1.047 75 V CB -0.097 31.346 31.823 -0.634 0.000 0.649 75 V HN 0.246 nan 8.190 nan 0.000 0.447 76 K N -0.790 119.458 120.400 -0.254 0.000 2.147 76 K HA -0.162 4.159 4.320 0.002 0.000 0.205 76 K C 2.181 178.734 176.600 -0.078 0.000 1.049 76 K CA 1.654 57.883 56.287 -0.097 0.000 0.936 76 K CB -0.217 32.252 32.500 -0.053 0.000 0.722 76 K HN 0.573 nan 8.250 nan 0.000 0.446 77 Q N 0.225 119.956 119.800 -0.115 0.000 2.187 77 Q HA -0.034 4.307 4.340 0.002 0.000 0.199 77 Q C 2.271 178.228 176.000 -0.071 0.000 0.957 77 Q CA 0.799 56.552 55.803 -0.083 0.000 0.857 77 Q CB -0.267 28.417 28.738 -0.090 0.000 0.929 77 Q HN 0.129 nan 8.270 nan 0.000 0.453 78 V N 1.654 121.512 119.914 -0.093 0.000 2.343 78 V HA -0.233 3.888 4.120 0.002 0.000 0.247 78 V C 2.406 178.479 176.094 -0.035 0.000 1.051 78 V CA 1.432 63.691 62.300 -0.069 0.000 1.036 78 V CB -0.616 31.153 31.823 -0.090 0.000 0.654 78 V HN 0.233 nan 8.190 nan 0.000 0.451 79 L N -0.509 120.699 121.223 -0.026 0.000 2.056 79 L HA -0.136 4.206 4.340 0.002 0.000 0.207 79 L C 2.649 179.528 176.870 0.014 0.000 1.078 79 L CA 1.529 56.377 54.840 0.012 0.000 0.749 79 L CB -0.685 41.403 42.059 0.047 0.000 0.901 79 L HN 0.274 nan 8.230 nan 0.000 0.433 80 S N -0.267 115.434 115.700 0.002 0.000 2.370 80 S HA -0.178 4.293 4.470 0.002 0.000 0.226 80 S C 2.075 176.675 174.600 -0.001 0.000 1.033 80 S CA 1.331 59.533 58.200 0.002 0.000 1.011 80 S CB -0.188 63.008 63.200 -0.008 0.000 0.852 80 S HN 0.365 nan 8.310 nan 0.000 0.457 81 R N 0.914 121.409 120.500 -0.009 0.000 2.092 81 R HA 0.070 4.411 4.340 0.002 0.000 0.231 81 R C 2.558 178.858 176.300 -0.001 0.000 1.119 81 R CA 1.105 57.200 56.100 -0.008 0.000 0.970 81 R CB -0.419 29.871 30.300 -0.017 0.000 0.864 81 R HN 0.386 nan 8.270 nan 0.000 0.440 82 A N 1.298 124.120 122.820 0.003 0.000 1.902 82 A HA -0.162 4.160 4.320 0.002 0.000 0.217 82 A C 2.068 179.663 177.584 0.018 0.000 1.181 82 A CA 1.139 53.183 52.037 0.012 0.000 0.623 82 A CB -0.319 18.692 19.000 0.018 0.000 0.818 82 A HN 0.196 nan 8.150 nan 0.000 0.443 83 R N -0.919 119.593 120.500 0.020 0.000 2.073 83 R HA -0.115 4.226 4.340 0.002 0.000 0.234 83 R C 2.438 178.747 176.300 0.016 0.000 1.134 83 R CA 1.285 57.398 56.100 0.022 0.000 0.952 83 R CB -0.716 29.599 30.300 0.025 0.000 0.850 83 R HN 0.532 nan 8.270 nan 0.000 0.433 84 G N 1.262 110.068 108.800 0.011 0.000 2.418 84 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 84 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 84 G C 1.332 176.237 174.900 0.009 0.000 1.158 84 G CA 0.482 45.587 45.100 0.008 0.000 0.771 84 G HN 0.172 nan 8.290 nan 0.000 0.545 85 L N 0.498 121.727 121.223 0.009 0.000 1.994 85 L HA 0.097 4.438 4.340 0.002 0.000 0.208 85 L C 2.693 179.571 176.870 0.013 0.000 1.071 85 L CA 1.451 56.297 54.840 0.010 0.000 0.745 85 L CB -0.514 41.550 42.059 0.009 0.000 0.892 85 L HN 0.210 nan 8.230 nan 0.000 0.431 86 L N -0.510 120.723 121.223 0.017 0.000 2.201 86 L HA -0.124 4.218 4.340 0.002 0.000 0.212 86 L C 2.561 179.441 176.870 0.017 0.000 1.105 86 L CA 0.871 55.723 54.840 0.021 0.000 0.775 86 L CB -0.881 41.194 42.059 0.027 0.000 0.913 86 L HN 0.381 nan 8.230 nan 0.000 0.440 87 A N -0.540 122.288 122.820 0.015 0.000 2.125 87 A HA -0.207 4.114 4.320 0.002 0.000 0.219 87 A C 2.219 179.809 177.584 0.011 0.000 1.156 87 A CA 1.108 53.152 52.037 0.012 0.000 0.671 87 A CB -0.308 18.699 19.000 0.011 0.000 0.794 87 A HN 0.481 nan 8.150 nan 0.000 0.459 88 Q N -0.726 119.081 119.800 0.011 0.000 2.077 88 Q HA -0.181 4.160 4.340 0.002 0.000 0.206 88 Q C 2.082 178.089 176.000 0.011 0.000 0.989 88 Q CA 1.379 57.188 55.803 0.010 0.000 0.853 88 Q CB -0.545 28.200 28.738 0.010 0.000 0.907 88 Q HN 0.688 nan 8.270 nan 0.000 0.418 89 G N 0.223 109.032 108.800 0.013 0.000 2.653 89 G HA2 0.149 4.110 3.960 0.002 0.000 0.212 89 G HA3 0.149 4.110 3.960 0.002 0.000 0.212 89 G C 0.600 175.508 174.900 0.013 0.000 1.138 89 G CA 0.500 45.609 45.100 0.014 0.000 0.782 89 G HN 0.576 nan 8.290 nan 0.000 0.535 90 G N -0.586 108.221 108.800 0.011 0.000 2.757 90 G HA2 0.013 3.974 3.960 0.002 0.000 0.638 90 G HA3 0.013 3.974 3.960 0.002 0.000 0.638 90 G C -2.581 172.323 174.900 0.007 0.000 1.344 90 G CA -0.514 44.591 45.100 0.008 0.000 0.855 90 G HN 0.359 nan 8.290 nan 0.000 0.537 91 P HA 0.486 nan 4.420 nan 0.000 0.274 91 P C -0.174 177.123 177.300 -0.005 0.000 1.231 91 P CA 0.009 63.108 63.100 -0.002 0.000 0.790 91 P CB 0.784 32.482 31.700 -0.003 0.000 0.951 92 E N 0.189 120.381 120.200 -0.013 0.000 2.299 92 E HA 0.426 4.777 4.350 0.002 0.000 0.265 92 E C -0.639 175.939 176.600 -0.036 0.000 0.911 92 E CA -0.813 55.578 56.400 -0.016 0.000 0.789 92 E CB 1.752 31.448 29.700 -0.008 0.000 1.246 92 E HN 0.391 nan 8.360 nan 0.000 0.427 93 E N 0.873 121.049 120.200 -0.039 0.000 2.227 93 E HA 0.228 4.579 4.350 0.002 0.000 0.268 93 E C 0.292 176.842 176.600 -0.085 0.000 0.907 93 E CA -0.605 55.758 56.400 -0.062 0.000 0.786 93 E CB 2.215 31.886 29.700 -0.049 0.000 1.191 93 E HN 0.401 nan 8.360 nan 0.000 0.411 94 R N 1.906 122.330 120.500 -0.126 0.000 2.091 94 R HA -0.113 4.228 4.340 0.002 0.000 0.238 94 R C 0.740 176.947 176.300 -0.155 0.000 1.136 94 R CA 1.741 57.739 56.100 -0.170 0.000 0.959 94 R CB -0.282 29.878 30.300 -0.235 0.000 0.856 94 R HN 0.816 nan 8.270 nan 0.000 0.437 95 G N -0.573 108.152 108.800 -0.125 0.000 2.698 95 G HA2 -0.231 3.730 3.960 0.002 0.000 0.225 95 G HA3 -0.231 3.730 3.960 0.002 0.000 0.225 95 G C -0.250 174.575 174.900 -0.126 0.000 1.345 95 G CA -0.089 44.939 45.100 -0.120 0.000 0.871 95 G HN 0.286 nan 8.290 nan 0.000 0.540 96 R N 0.114 120.557 120.500 -0.096 0.000 2.397 96 R HA 0.150 4.491 4.340 0.002 0.000 0.241 96 R C 1.041 177.342 176.300 0.002 0.000 0.914 96 R CA 0.110 56.203 56.100 -0.012 0.000 1.071 96 R CB 0.202 30.553 30.300 0.084 0.000 1.116 96 R HN 0.644 nan 8.270 nan 0.000 0.524 97 Q N 0.320 119.949 119.800 -0.286 0.000 2.471 97 Q HA 0.042 4.384 4.340 0.002 0.000 0.223 97 Q C 1.403 177.235 176.000 -0.279 0.000 1.045 97 Q CA 0.462 55.942 55.803 -0.537 0.000 0.956 97 Q CB 0.494 28.522 28.738 -1.183 0.000 1.249 97 Q HN 0.147 nan 8.270 nan 0.000 0.549 98 T N -2.377 112.118 114.554 -0.099 0.000 2.929 98 T HA -0.056 4.296 4.350 0.002 0.000 0.271 98 T C 0.863 175.692 174.700 0.215 0.000 1.085 98 T CA 0.947 63.136 62.100 0.148 0.000 1.125 98 T CB -0.336 68.725 68.868 0.323 0.000 0.874 98 T HN 0.464 nan 8.240 nan 0.000 0.494 99 F N -0.181 119.806 119.950 0.061 0.000 2.572 99 F HA 0.769 5.297 4.527 0.002 0.000 0.342 99 F C -0.314 175.481 175.800 -0.009 0.000 1.064 99 F CA -1.935 56.113 58.000 0.079 0.000 1.008 99 F CB 0.706 39.761 39.000 0.093 0.000 1.303 99 F HN -0.246 nan 8.300 nan 0.000 0.492 100 D N 1.061 121.570 120.400 0.182 0.000 2.233 100 D HA 0.295 4.937 4.640 0.002 0.000 0.240 100 D C 0.142 176.531 176.300 0.148 0.000 1.074 100 D CA -0.199 53.804 54.000 0.005 0.000 0.838 100 D CB 1.724 42.465 40.800 -0.098 0.000 1.124 100 D HN 0.700 nan 8.370 nan 0.000 0.475 101 L N 2.928 124.161 121.223 0.017 0.000 2.607 101 L HA 0.222 4.564 4.340 0.002 0.000 0.228 101 L C 1.396 178.327 176.870 0.101 0.000 1.123 101 L CA -0.160 54.718 54.840 0.063 0.000 0.890 101 L CB 0.113 42.150 42.059 -0.036 0.000 1.103 101 L HN 0.090 nan 8.230 nan 0.000 0.468 102 R N -0.670 119.894 120.500 0.106 0.000 2.774 102 R HA 0.149 4.490 4.340 0.002 0.000 0.269 102 R C 0.741 177.175 176.300 0.224 0.000 1.068 102 R CA -0.215 55.936 56.100 0.086 0.000 1.180 102 R CB 1.090 31.370 30.300 -0.033 0.000 1.077 102 R HN -0.123 nan 8.270 nan 0.000 0.513 103 V N 0.264 120.266 119.914 0.147 0.000 2.950 103 V HA 0.010 4.131 4.120 0.002 0.000 0.231 103 V C 1.815 177.995 176.094 0.144 0.000 1.205 103 V CA 1.379 63.790 62.300 0.185 0.000 1.239 103 V CB -0.334 31.556 31.823 0.112 0.000 1.050 103 V HN 0.929 nan 8.190 nan 0.000 0.498 104 A N 1.181 124.042 122.820 0.067 0.000 1.908 104 A HA -0.181 4.140 4.320 0.002 0.000 0.218 104 A C 2.307 179.911 177.584 0.032 0.000 1.181 104 A CA 2.560 54.625 52.037 0.047 0.000 0.627 104 A CB -0.852 18.162 19.000 0.025 0.000 0.818 104 A HN 0.696 nan 8.150 nan 0.000 0.445 105 V N -2.460 117.431 119.914 -0.038 0.000 2.407 105 V HA -0.298 3.823 4.120 0.002 0.000 0.248 105 V C 2.113 178.185 176.094 -0.037 0.000 1.055 105 V CA 2.468 64.722 62.300 -0.077 0.000 1.049 105 V CB -1.676 30.040 31.823 -0.178 0.000 0.662 105 V HN 0.692 nan 8.190 nan 0.000 0.455 106 H N 0.093 119.236 119.070 0.123 0.000 2.363 106 H HA 0.023 4.580 4.556 0.002 0.000 0.301 106 H C 2.377 177.773 175.328 0.115 0.000 1.074 106 H CA 1.657 57.792 56.048 0.146 0.000 1.354 106 H CB -0.156 29.698 29.762 0.153 0.000 1.397 106 H HN 0.299 nan 8.280 nan 0.000 0.516 107 V N 0.930 120.967 119.914 0.205 0.000 2.287 107 V HA -0.260 3.862 4.120 0.002 0.000 0.248 107 V C 2.279 178.438 176.094 0.107 0.000 1.053 107 V CA 1.900 64.280 62.300 0.134 0.000 1.027 107 V CB -0.464 31.418 31.823 0.098 0.000 0.646 107 V HN 0.395 nan 8.190 nan 0.000 0.447 108 I N -0.098 120.528 120.570 0.094 0.000 2.226 108 I HA -0.242 3.929 4.170 0.002 0.000 0.245 108 I C 2.507 178.682 176.117 0.096 0.000 1.100 108 I CA 1.888 63.237 61.300 0.081 0.000 1.374 108 I CB -0.693 37.348 38.000 0.069 0.000 1.057 108 I HN 0.325 nan 8.210 nan 0.000 0.413 109 T N 0.752 115.371 114.554 0.109 0.000 2.788 109 T HA -0.141 4.210 4.350 0.002 0.000 0.268 109 T C 2.068 176.834 174.700 0.110 0.000 1.044 109 T CA 1.371 63.534 62.100 0.105 0.000 1.139 109 T CB -0.296 68.638 68.868 0.110 0.000 0.867 109 T HN 0.483 nan 8.240 nan 0.000 0.454 110 A N 1.187 124.084 122.820 0.129 0.000 1.902 110 A HA -0.018 4.303 4.320 0.002 0.000 0.217 110 A C 2.270 179.907 177.584 0.088 0.000 1.181 110 A CA 1.209 53.314 52.037 0.113 0.000 0.623 110 A CB -0.740 18.326 19.000 0.110 0.000 0.818 110 A HN 0.526 nan 8.150 nan 0.000 0.443 111 I N -0.653 119.965 120.570 0.081 0.000 2.202 111 I HA -0.249 3.923 4.170 0.002 0.000 0.242 111 I C 2.555 178.726 176.117 0.090 0.000 1.091 111 I CA 1.691 63.030 61.300 0.065 0.000 1.368 111 I CB -0.392 37.637 38.000 0.049 0.000 1.058 111 I HN 0.537 nan 8.210 nan 0.000 0.410 112 E N 0.766 121.041 120.200 0.125 0.000 2.049 112 E HA -0.308 4.043 4.350 0.002 0.000 0.198 112 E C 2.297 179.063 176.600 0.276 0.000 1.007 112 E CA 2.026 58.562 56.400 0.225 0.000 0.809 112 E CB -0.073 29.744 29.700 0.195 0.000 0.749 112 E HN 0.350 nan 8.360 nan 0.000 0.450 113 S N -0.328 115.465 115.700 0.155 0.000 2.353 113 S HA -0.178 4.293 4.470 0.002 0.000 0.222 113 S C 2.062 176.739 174.600 0.128 0.000 1.035 113 S CA 1.585 59.856 58.200 0.119 0.000 1.025 113 S CB -0.386 62.850 63.200 0.060 0.000 0.902 113 S HN 0.449 nan 8.310 nan 0.000 0.440 114 A N 1.021 123.898 122.820 0.095 0.000 1.930 114 A HA 0.114 4.435 4.320 0.002 0.000 0.217 114 A C 2.243 179.866 177.584 0.065 0.000 1.175 114 A CA 1.301 53.378 52.037 0.066 0.000 0.627 114 A CB -0.643 18.383 19.000 0.043 0.000 0.815 114 A HN 0.586 nan 8.150 nan 0.000 0.443 115 L N -2.472 118.789 121.223 0.063 0.000 2.131 115 L HA -0.050 4.291 4.340 0.002 0.000 0.206 115 L C 2.376 179.250 176.870 0.007 0.000 1.087 115 L CA 0.870 55.707 54.840 -0.006 0.000 0.767 115 L CB -0.459 41.547 42.059 -0.089 0.000 0.917 115 L HN 0.358 nan 8.230 nan 0.000 0.441 116 F N 0.557 120.539 119.950 0.053 0.000 2.171 116 F HA -0.243 4.285 4.527 0.002 0.000 0.300 116 F C 2.359 178.189 175.800 0.050 0.000 1.090 116 F CA 1.623 59.673 58.000 0.085 0.000 1.293 116 F CB -0.265 38.754 39.000 0.031 0.000 1.013 116 F HN 0.155 nan 8.300 nan 0.000 0.486 117 D N 0.411 120.918 120.400 0.178 0.000 2.092 117 D HA -0.175 4.466 4.640 0.002 0.000 0.193 117 D C 2.275 178.628 176.300 0.088 0.000 0.994 117 D CA 1.419 55.469 54.000 0.084 0.000 0.828 117 D CB -0.291 40.541 40.800 0.055 0.000 0.963 117 D HN 0.217 nan 8.370 nan 0.000 0.450 118 L N -0.496 120.782 121.223 0.093 0.000 2.056 118 L HA -0.137 4.204 4.340 0.002 0.000 0.207 118 L C 2.432 179.407 176.870 0.175 0.000 1.078 118 L CA 0.635 55.535 54.840 0.100 0.000 0.749 118 L CB -0.430 41.669 42.059 0.067 0.000 0.901 118 L HN 0.068 nan 8.230 nan 0.000 0.433 119 F N 1.121 121.041 119.950 -0.050 0.000 2.102 119 F HA -0.102 4.426 4.527 0.002 0.000 0.298 119 F C 2.245 178.049 175.800 0.007 0.000 1.105 119 F CA 1.295 59.248 58.000 -0.079 0.000 1.239 119 F CB -1.037 37.808 39.000 -0.259 0.000 0.991 119 F HN -0.011 nan 8.300 nan 0.000 0.474 120 G N -0.435 108.385 108.800 0.032 0.000 2.440 120 G HA2 -0.275 3.686 3.960 0.002 0.000 0.218 120 G HA3 -0.275 3.686 3.960 0.002 0.000 0.218 120 G C 1.550 176.446 174.900 -0.007 0.000 1.154 120 G CA 0.782 45.851 45.100 -0.052 0.000 0.767 120 G HN 0.463 nan 8.290 nan 0.000 0.552 121 Q N 0.153 119.981 119.800 0.048 0.000 2.084 121 Q HA 0.004 4.345 4.340 0.002 0.000 0.202 121 Q C 3.002 179.044 176.000 0.070 0.000 0.978 121 Q CA 1.219 57.055 55.803 0.054 0.000 0.844 121 Q CB -0.270 28.505 28.738 0.062 0.000 0.898 121 Q HN 0.485 nan 8.270 nan 0.000 0.426 122 A N 0.653 123.553 122.820 0.134 0.000 1.972 122 A HA -0.108 4.213 4.320 0.002 0.000 0.219 122 A C 1.889 179.552 177.584 0.133 0.000 1.169 122 A CA 1.028 53.178 52.037 0.187 0.000 0.635 122 A CB -0.348 18.918 19.000 0.442 0.000 0.810 122 A HN 0.287 nan 8.150 nan 0.000 0.446 123 L N -1.504 119.754 121.223 0.059 0.000 2.567 123 L HA 0.217 4.559 4.340 0.002 0.000 0.225 123 L C 1.593 178.448 176.870 -0.024 0.000 1.119 123 L CA 0.446 55.278 54.840 -0.014 0.000 0.871 123 L CB -0.194 41.750 42.059 -0.191 0.000 1.036 123 L HN 0.532 nan 8.230 nan 0.000 0.459 124 G N 0.933 109.727 108.800 -0.009 0.000 2.198 124 G HA2 -0.302 3.659 3.960 0.002 0.000 0.260 124 G HA3 -0.302 3.659 3.960 0.002 0.000 0.260 124 G C 0.029 174.921 174.900 -0.013 0.000 1.025 124 G CA 0.297 45.393 45.100 -0.005 0.000 0.769 124 G HN 0.295 nan 8.290 nan 0.000 0.507 125 M N 0.507 120.089 119.600 -0.030 0.000 2.465 125 M HA 0.446 4.928 4.480 0.002 0.000 0.316 125 M C -2.396 173.898 176.300 -0.010 0.000 1.121 125 M CA -2.302 52.980 55.300 -0.029 0.000 0.934 125 M CB 2.745 35.303 32.600 -0.069 0.000 1.692 125 M HN -0.079 nan 8.290 nan 0.000 0.444 126 P HA 0.102 nan 4.420 nan 0.000 0.274 126 P C 0.595 177.900 177.300 0.008 0.000 1.231 126 P CA -0.376 62.761 63.100 0.062 0.000 0.790 126 P CB 0.855 32.667 31.700 0.186 0.000 0.951 127 V N 2.017 121.830 119.914 -0.167 0.000 2.392 127 V HA -0.290 3.831 4.120 0.002 0.000 0.249 127 V C 2.588 178.671 176.094 -0.018 0.000 1.059 127 V CA 2.776 64.979 62.300 -0.163 0.000 1.051 127 V CB -1.699 29.887 31.823 -0.395 0.000 0.658 127 V HN 0.676 nan 8.190 nan 0.000 0.455 128 A N 0.109 123.075 122.820 0.243 0.000 1.948 128 A HA -0.279 4.043 4.320 0.002 0.000 0.220 128 A C 1.851 179.462 177.584 0.044 0.000 1.177 128 A CA 2.233 54.373 52.037 0.172 0.000 0.636 128 A CB -0.608 18.507 19.000 0.191 0.000 0.815 128 A HN 0.563 nan 8.150 nan 0.000 0.449 129 D N -0.548 119.880 120.400 0.047 0.000 2.347 129 D HA 0.040 4.681 4.640 0.002 0.000 0.215 129 D C 1.521 177.821 176.300 -0.000 0.000 0.976 129 D CA 0.533 54.541 54.000 0.013 0.000 0.884 129 D CB -0.053 40.753 40.800 0.010 0.000 0.915 129 D HN 0.495 nan 8.370 nan 0.000 0.526 130 L N -0.416 120.812 121.223 0.009 0.000 2.513 130 L HA 0.181 4.522 4.340 0.002 0.000 0.222 130 L C 0.652 177.539 176.870 0.027 0.000 1.096 130 L CA 0.064 54.937 54.840 0.055 0.000 0.857 130 L CB 0.195 42.369 42.059 0.191 0.000 1.026 130 L HN -0.082 nan 8.230 nan 0.000 0.469 131 L N 0.255 121.432 121.223 -0.078 0.000 2.350 131 L HA 0.521 4.862 4.340 0.002 0.000 0.275 131 L C 0.881 177.681 176.870 -0.117 0.000 1.099 131 L CA -0.014 54.733 54.840 -0.154 0.000 0.808 131 L CB 0.786 42.719 42.059 -0.211 0.000 1.149 131 L HN 0.227 nan 8.230 nan 0.000 0.442 132 G N 2.219 110.941 108.800 -0.131 0.000 2.796 132 G HA2 -0.266 3.695 3.960 0.002 0.000 0.226 132 G HA3 -0.266 3.695 3.960 0.002 0.000 0.226 132 G C 0.193 174.953 174.900 -0.233 0.000 1.381 132 G CA 0.072 45.070 45.100 -0.170 0.000 0.867 132 G HN 0.721 nan 8.290 nan 0.000 0.552 133 Q N -1.062 118.469 119.800 -0.449 0.000 2.230 133 Q HA -0.004 4.337 4.340 0.002 0.000 0.202 133 Q C 1.792 177.447 176.000 -0.574 0.000 0.963 133 Q CA 1.955 57.372 55.803 -0.643 0.000 0.866 133 Q CB 0.091 28.154 28.738 -1.124 0.000 0.931 133 Q HN 0.679 nan 8.270 nan 0.000 0.452 134 Y N -0.926 119.337 120.300 -0.062 0.000 2.442 134 Y HA 0.304 4.855 4.550 0.002 0.000 0.250 134 Y C 1.362 177.226 175.900 -0.059 0.000 1.113 134 Y CA 0.169 58.232 58.100 -0.061 0.000 1.273 134 Y CB 0.262 38.677 38.460 -0.075 0.000 1.138 134 Y HN 0.124 nan 8.280 nan 0.000 0.522 135 G N 1.499 110.317 108.800 0.030 0.000 2.601 135 G HA2 -0.364 3.597 3.960 0.002 0.000 0.261 135 G HA3 -0.364 3.597 3.960 0.002 0.000 0.261 135 G C -0.030 174.874 174.900 0.007 0.000 1.289 135 G CA -0.145 44.959 45.100 0.007 0.000 0.920 135 G HN 0.446 nan 8.290 nan 0.000 0.571 136 R N 0.668 121.167 120.500 -0.002 0.000 2.502 136 R HA 0.166 4.507 4.340 0.002 0.000 0.292 136 R C 0.885 177.169 176.300 -0.026 0.000 0.998 136 R CA 0.722 56.810 56.100 -0.019 0.000 1.056 136 R CB 0.185 30.476 30.300 -0.015 0.000 0.939 136 R HN 0.528 nan 8.270 nan 0.000 0.411 137 Q N 3.939 123.709 119.800 -0.051 0.000 2.246 137 Q HA 0.104 4.445 4.340 0.002 0.000 0.222 137 Q C -0.230 175.731 176.000 -0.064 0.000 0.851 137 Q CA 0.430 56.196 55.803 -0.061 0.000 0.945 137 Q CB 0.783 29.470 28.738 -0.085 0.000 1.122 137 Q HN 0.716 nan 8.270 nan 0.000 0.508 138 R N -1.623 118.838 120.500 -0.064 0.000 2.690 138 R HA 0.385 4.726 4.340 0.002 0.000 0.269 138 R C -0.957 175.303 176.300 -0.066 0.000 1.037 138 R CA -0.588 55.476 56.100 -0.060 0.000 0.877 138 R CB 0.450 30.715 30.300 -0.059 0.000 1.255 138 R HN -0.347 nan 8.270 nan 0.000 0.467 139 D N 0.281 120.643 120.400 -0.064 0.000 2.379 139 D HA 0.149 4.791 4.640 0.002 0.000 0.208 139 D C -0.626 175.620 176.300 -0.091 0.000 1.065 139 D CA 0.682 54.636 54.000 -0.078 0.000 0.848 139 D CB 0.762 41.522 40.800 -0.067 0.000 0.949 139 D HN 0.429 nan 8.370 nan 0.000 0.509 140 E N -0.090 120.066 120.200 -0.073 0.000 2.340 140 E HA 0.487 4.838 4.350 0.002 0.000 0.273 140 E C -1.181 175.392 176.600 -0.045 0.000 0.891 140 E CA -0.721 55.638 56.400 -0.067 0.000 0.757 140 E CB 3.430 33.097 29.700 -0.056 0.000 1.231 140 E HN -0.285 nan 8.360 nan 0.000 0.439 141 V N 2.542 122.437 119.914 -0.031 0.000 2.443 141 V HA 0.160 4.281 4.120 0.002 0.000 0.293 141 V C -0.328 175.781 176.094 0.025 0.000 1.021 141 V CA -0.742 61.561 62.300 0.006 0.000 0.848 141 V CB 1.517 33.353 31.823 0.021 0.000 0.998 141 V HN 0.624 nan 8.190 nan 0.000 0.424 142 E N 3.039 123.259 120.200 0.034 0.000 2.384 142 E HA 0.504 4.855 4.350 0.002 0.000 0.266 142 E C 0.000 176.638 176.600 0.062 0.000 1.012 142 E CA 0.043 56.467 56.400 0.040 0.000 0.901 142 E CB 1.278 30.997 29.700 0.033 0.000 0.967 142 E HN 0.805 nan 8.360 nan 0.000 0.435 143 A N 2.666 125.539 122.820 0.088 0.000 2.413 143 A HA 0.597 4.919 4.320 0.002 0.000 0.307 143 A C -0.943 176.686 177.584 0.075 0.000 1.087 143 A CA -0.839 51.263 52.037 0.108 0.000 0.750 143 A CB 0.760 19.873 19.000 0.188 0.000 1.296 143 A HN 0.453 nan 8.150 nan 0.000 0.423 144 L N -0.450 120.691 121.223 -0.136 0.000 2.352 144 L HA 0.909 5.250 4.340 0.002 0.000 0.269 144 L C 0.454 176.681 176.870 -1.071 0.000 1.034 144 L CA -0.574 53.990 54.840 -0.460 0.000 0.806 144 L CB 0.929 42.780 42.059 -0.347 0.000 1.244 144 L HN 0.681 nan 8.230 nan 0.000 0.447 145 G N 0.108 107.944 108.800 -1.607 0.000 2.356 145 G HA2 0.231 4.192 3.960 0.002 0.000 0.300 145 G HA3 0.231 4.192 3.960 0.002 0.000 0.300 145 G C -1.111 173.594 174.900 -0.325 0.000 1.107 145 G CA -0.228 44.005 45.100 -1.444 0.000 0.960 145 G HN 0.725 nan 8.290 nan 0.000 0.418 146 Y N 4.660 124.805 120.300 -0.259 0.000 2.595 146 Y HA 0.355 4.906 4.550 0.002 0.000 0.347 146 Y C 0.273 176.356 175.900 0.306 0.000 1.025 146 Y CA -1.019 57.083 58.100 0.003 0.000 1.295 146 Y CB 0.321 38.803 38.460 0.036 0.000 1.147 146 Y HN 0.228 nan 8.280 nan 0.000 0.515 147 L N 5.933 127.422 121.223 0.443 0.000 2.375 147 L HA 0.404 4.745 4.340 0.002 0.000 0.271 147 L C -0.897 176.112 176.870 0.232 0.000 1.107 147 L CA -0.306 54.811 54.840 0.461 0.000 0.806 147 L CB 0.931 43.138 42.059 0.248 0.000 1.146 147 L HN 0.520 nan 8.230 nan 0.000 0.447 148 F N 1.085 121.156 119.950 0.202 0.000 2.576 148 F HA 0.458 4.986 4.527 0.002 0.000 0.313 148 F C -0.093 175.667 175.800 -0.067 0.000 1.078 148 F CA -0.788 57.162 58.000 -0.084 0.000 0.921 148 F CB 1.842 40.573 39.000 -0.448 0.000 1.232 148 F HN 0.187 nan 8.300 nan 0.000 0.459 149 L N 3.696 124.949 121.223 0.049 0.000 2.456 149 L HA 0.259 4.601 4.340 0.002 0.000 0.272 149 L C -0.653 176.150 176.870 -0.111 0.000 1.189 149 L CA 0.044 54.872 54.840 -0.021 0.000 0.846 149 L CB 0.289 42.320 42.059 -0.047 0.000 1.111 149 L HN 0.402 nan 8.230 nan 0.000 0.475 150 L N 2.271 123.395 121.223 -0.166 0.000 2.362 150 L HA 0.535 4.876 4.340 0.002 0.000 0.275 150 L C 0.565 177.173 176.870 -0.437 0.000 0.998 150 L CA -0.646 54.020 54.840 -0.290 0.000 0.820 150 L CB 1.728 43.683 42.059 -0.173 0.000 1.270 150 L HN 0.652 nan 8.230 nan 0.000 0.415 151 G N 0.282 108.562 108.800 -0.866 0.000 2.606 151 G HA2 0.123 4.084 3.960 0.002 0.000 0.252 151 G HA3 0.123 4.084 3.960 0.002 0.000 0.252 151 G C -0.650 173.907 174.900 -0.573 0.000 1.206 151 G CA -0.241 44.154 45.100 -1.176 0.000 0.861 151 G HN 0.642 nan 8.290 nan 0.000 0.561 152 D N 1.077 121.299 120.400 -0.297 0.000 2.336 152 D HA 0.247 4.888 4.640 0.002 0.000 0.249 152 D C -1.280 175.079 176.300 0.097 0.000 1.213 152 D CA -2.185 51.774 54.000 -0.068 0.000 0.870 152 D CB 1.547 42.318 40.800 -0.049 0.000 1.076 152 D HN -0.053 nan 8.370 nan 0.000 0.483 153 P HA -0.081 nan 4.420 nan 0.000 0.219 153 P C 0.468 177.787 177.300 0.031 0.000 1.146 153 P CA 0.710 63.829 63.100 0.032 0.000 0.808 153 P CB 0.334 32.026 31.700 -0.014 0.000 0.779 154 D N -0.648 119.768 120.400 0.027 0.000 2.371 154 D HA -0.056 4.585 4.640 0.002 0.000 0.221 154 D C 1.281 177.593 176.300 0.020 0.000 0.986 154 D CA 0.717 54.725 54.000 0.014 0.000 0.899 154 D CB -0.255 40.552 40.800 0.012 0.000 0.902 154 D HN 0.282 nan 8.370 nan 0.000 0.530 155 K N 0.186 120.613 120.400 0.045 0.000 2.487 155 K HA 0.023 4.344 4.320 0.002 0.000 0.192 155 K C 0.943 177.570 176.600 0.044 0.000 1.027 155 K CA 0.289 56.620 56.287 0.072 0.000 1.054 155 K CB 0.348 32.916 32.500 0.113 0.000 0.824 155 K HN 0.165 nan 8.250 nan 0.000 0.510 156 T N -1.565 112.924 114.554 -0.109 0.000 2.907 156 T HA 0.168 4.519 4.350 0.002 0.000 0.290 156 T C -0.148 174.362 174.700 -0.317 0.000 1.066 156 T CA -0.963 60.840 62.100 -0.495 0.000 1.012 156 T CB 1.797 70.176 68.868 -0.815 0.000 1.184 156 T HN 0.011 nan 8.240 nan 0.000 0.522 157 D N 0.710 120.881 120.400 -0.381 0.000 2.491 157 D HA 0.216 4.857 4.640 0.002 0.000 0.228 157 D C 0.175 176.362 176.300 -0.189 0.000 1.183 157 D CA -0.390 53.520 54.000 -0.150 0.000 0.827 157 D CB -0.511 40.289 40.800 -0.000 0.000 0.989 157 D HN 0.478 nan 8.370 nan 0.000 0.494 158 L N 0.855 121.882 121.223 -0.325 0.000 2.343 158 L HA 0.372 4.713 4.340 0.002 0.000 0.275 158 L C -1.809 174.865 176.870 -0.327 0.000 1.056 158 L CA -2.057 52.558 54.840 -0.374 0.000 0.804 158 L CB 1.530 43.180 42.059 -0.681 0.000 1.203 158 L HN -0.189 nan 8.230 nan 0.000 0.440 159 P HA 0.079 nan 4.420 nan 0.000 0.218 159 P C -0.813 176.305 177.300 -0.303 0.000 1.793 159 P CA -0.289 62.688 63.100 -0.205 0.000 0.941 159 P CB -0.435 31.212 31.700 -0.090 0.000 1.919 160 Y N 2.505 122.665 120.300 -0.234 0.000 2.683 160 Y HA 0.071 4.622 4.550 0.002 0.000 0.340 160 Y C -0.919 174.819 175.900 -0.269 0.000 1.245 160 Y CA -1.561 56.376 58.100 -0.273 0.000 1.485 160 Y CB -0.717 37.587 38.460 -0.259 0.000 1.328 160 Y HN 0.248 nan 8.280 nan 0.000 0.603 161 P HA 0.264 nan 4.420 nan 0.000 0.272 161 P C -1.080 176.037 177.300 -0.305 0.000 1.223 161 P CA -0.335 62.523 63.100 -0.403 0.000 0.784 161 P CB 0.864 32.083 31.700 -0.802 0.000 0.923 162 R N 0.549 120.972 120.500 -0.127 0.000 2.510 162 R HA 0.382 4.724 4.340 0.002 0.000 0.287 162 R C -1.079 175.251 176.300 0.050 0.000 1.084 162 R CA -0.814 55.297 56.100 0.018 0.000 0.934 162 R CB 1.903 32.210 30.300 0.012 0.000 1.201 162 R HN 0.172 nan 8.270 nan 0.000 0.431 163 V N 3.426 123.410 119.914 0.118 0.000 2.455 163 V HA 0.132 4.253 4.120 0.002 0.000 0.273 163 V C 1.237 177.361 176.094 0.050 0.000 1.045 163 V CA 0.321 62.673 62.300 0.087 0.000 0.976 163 V CB 1.063 32.943 31.823 0.095 0.000 0.993 163 V HN 1.055 nan 8.190 nan 0.000 0.475 164 A N 3.635 126.477 122.820 0.037 0.000 1.930 164 A HA -0.047 4.274 4.320 0.002 0.000 0.217 164 A C 0.930 178.530 177.584 0.025 0.000 1.175 164 A CA 1.130 53.183 52.037 0.027 0.000 0.627 164 A CB -0.037 18.976 19.000 0.022 0.000 0.815 164 A HN 0.792 nan 8.150 nan 0.000 0.443 165 D N 0.681 121.098 120.400 0.029 0.000 2.441 165 D HA 0.274 4.915 4.640 0.002 0.000 0.287 165 D C -2.812 173.504 176.300 0.026 0.000 1.198 165 D CA -1.043 52.972 54.000 0.025 0.000 0.894 165 D CB 0.814 41.629 40.800 0.025 0.000 1.070 165 D HN 0.231 nan 8.370 nan 0.000 0.499 166 P HA 0.029 nan 4.420 nan 0.000 0.268 166 P C 1.014 178.324 177.300 0.017 0.000 1.204 166 P CA -0.274 62.835 63.100 0.016 0.000 0.768 166 P CB 1.953 33.656 31.700 0.005 0.000 0.842 167 V N 1.551 121.476 119.914 0.019 0.000 2.825 167 V HA -0.002 4.119 4.120 0.002 0.000 0.246 167 V C 0.866 176.969 176.094 0.015 0.000 1.068 167 V CA 1.758 64.068 62.300 0.018 0.000 1.088 167 V CB -0.644 31.190 31.823 0.019 0.000 0.733 167 V HN 0.706 nan 8.190 nan 0.000 0.468 168 D N -2.462 117.951 120.400 0.022 0.000 2.752 168 D HA 0.454 5.095 4.640 0.002 0.000 0.313 168 D C 0.794 177.121 176.300 0.046 0.000 1.225 168 D CA 0.066 54.084 54.000 0.031 0.000 0.976 168 D CB 1.093 41.908 40.800 0.026 0.000 1.443 168 D HN -0.086 nan 8.370 nan 0.000 0.515 169 A N -0.264 122.599 122.820 0.071 0.000 1.933 169 A HA -0.123 4.199 4.320 0.002 0.000 0.218 169 A C 1.764 179.414 177.584 0.110 0.000 1.175 169 A CA 1.397 53.483 52.037 0.082 0.000 0.628 169 A CB -1.265 17.800 19.000 0.108 0.000 0.814 169 A HN 0.676 nan 8.150 nan 0.000 0.444 170 W N 0.864 122.129 121.300 -0.058 0.000 2.342 170 W HA -0.194 4.467 4.660 0.002 0.000 0.297 170 W C 1.002 177.444 176.519 -0.128 0.000 1.213 170 W CA 1.695 58.987 57.345 -0.088 0.000 1.251 170 W CB -0.093 29.306 29.460 -0.102 0.000 1.136 170 W HN 0.378 nan 8.180 nan 0.000 0.526 171 D N 0.323 120.635 120.400 -0.145 0.000 2.178 171 D HA -0.166 4.475 4.640 0.002 0.000 0.201 171 D C 1.880 178.032 176.300 -0.246 0.000 0.980 171 D CA 1.550 55.410 54.000 -0.233 0.000 0.842 171 D CB -0.211 40.554 40.800 -0.057 0.000 0.948 171 D HN 0.449 nan 8.370 nan 0.000 0.472 172 E N -0.099 120.003 120.200 -0.164 0.000 2.060 172 E HA -0.081 4.271 4.350 0.002 0.000 0.189 172 E C 2.332 178.833 176.600 -0.166 0.000 0.974 172 E CA 0.802 57.135 56.400 -0.111 0.000 0.808 172 E CB 0.169 29.842 29.700 -0.044 0.000 0.768 172 E HN 0.224 nan 8.360 nan 0.000 0.453 173 V N 0.788 120.574 119.914 -0.213 0.000 2.719 173 V HA -0.087 4.034 4.120 0.002 0.000 0.252 173 V C 2.283 178.180 176.094 -0.328 0.000 1.065 173 V CA 1.465 63.654 62.300 -0.184 0.000 1.086 173 V CB -0.696 31.093 31.823 -0.057 0.000 0.700 173 V HN 0.173 nan 8.190 nan 0.000 0.467 174 R N -0.470 119.577 120.500 -0.755 0.000 2.189 174 R HA -0.062 4.279 4.340 0.002 0.000 0.223 174 R C 1.074 177.081 176.300 -0.488 0.000 1.092 174 R CA 1.597 57.157 56.100 -0.900 0.000 0.989 174 R CB -0.541 28.622 30.300 -1.895 0.000 0.876 174 R HN 0.558 nan 8.270 nan 0.000 0.457 175 Y N 0.938 121.145 120.300 -0.156 0.000 2.720 175 Y HA 0.464 5.015 4.550 0.002 0.000 0.268 175 Y C -0.048 175.803 175.900 -0.081 0.000 1.142 175 Y CA -1.011 57.037 58.100 -0.087 0.000 1.193 175 Y CB 0.282 38.705 38.460 -0.062 0.000 1.176 175 Y HN -0.076 nan 8.280 nan 0.000 0.542 176 R N -0.005 120.503 120.500 0.012 0.000 2.919 176 R HA 0.320 4.661 4.340 0.002 0.000 0.260 176 R C -0.279 175.996 176.300 -0.042 0.000 1.067 176 R CA -1.212 54.882 56.100 -0.011 0.000 1.003 176 R CB 1.631 31.920 30.300 -0.019 0.000 1.192 176 R HN 0.162 nan 8.270 nan 0.000 0.488 177 E N 0.651 120.817 120.200 -0.057 0.000 2.481 177 E HA 0.081 4.433 4.350 0.002 0.000 0.263 177 E C -1.107 175.455 176.600 -0.063 0.000 0.992 177 E CA 0.247 56.593 56.400 -0.090 0.000 0.938 177 E CB 0.572 30.221 29.700 -0.084 0.000 0.933 177 E HN 0.610 nan 8.360 nan 0.000 0.453 178 A N 6.015 128.791 122.820 -0.075 0.000 2.768 178 A HA 0.291 4.612 4.320 0.002 0.000 0.299 178 A C -0.367 177.189 177.584 -0.045 0.000 1.171 178 A CA -0.606 51.413 52.037 -0.030 0.000 0.759 178 A CB 0.761 19.775 19.000 0.024 0.000 1.267 178 A HN 0.600 nan 8.150 nan 0.000 0.421 179 M N 1.245 120.817 119.600 -0.046 0.000 2.347 179 M HA 0.155 4.636 4.480 0.002 0.000 0.324 179 M C 0.526 176.812 176.300 -0.024 0.000 1.028 179 M CA 0.610 55.880 55.300 -0.051 0.000 0.988 179 M CB 0.014 32.570 32.600 -0.072 0.000 1.528 179 M HN 0.813 nan 8.290 nan 0.000 0.550 180 T N -3.606 110.941 114.554 -0.012 0.000 2.916 180 T HA 0.548 4.899 4.350 0.002 0.000 0.292 180 T C -2.446 172.257 174.700 0.004 0.000 1.064 180 T CA -1.535 60.563 62.100 -0.004 0.000 1.011 180 T CB 2.607 71.471 68.868 -0.006 0.000 1.152 180 T HN -0.252 nan 8.240 nan 0.000 0.510 181 P HA -0.105 nan 4.420 nan 0.000 0.216 181 P C 1.443 178.746 177.300 0.005 0.000 1.153 181 P CA 1.014 64.119 63.100 0.009 0.000 0.858 181 P CB 0.159 31.864 31.700 0.009 0.000 0.789 182 E N -0.178 120.023 120.200 0.000 0.000 2.077 182 E HA -0.153 4.198 4.350 0.002 0.000 0.193 182 E C 1.989 178.592 176.600 0.006 0.000 0.989 182 E CA 1.695 58.094 56.400 -0.003 0.000 0.800 182 E CB -1.171 28.525 29.700 -0.006 0.000 0.746 182 E HN 0.067 nan 8.360 nan 0.000 0.452 183 A N -0.100 122.726 122.820 0.010 0.000 1.933 183 A HA -0.115 4.206 4.320 0.002 0.000 0.218 183 A C 2.511 180.120 177.584 0.042 0.000 1.175 183 A CA 1.533 53.583 52.037 0.022 0.000 0.628 183 A CB -0.629 18.378 19.000 0.012 0.000 0.814 183 A HN 0.188 nan 8.150 nan 0.000 0.444 184 V N -0.215 119.721 119.914 0.036 0.000 2.358 184 V HA -0.225 3.896 4.120 0.002 0.000 0.246 184 V C 3.023 179.132 176.094 0.025 0.000 1.047 184 V CA 1.849 64.177 62.300 0.048 0.000 1.035 184 V CB -1.108 30.735 31.823 0.033 0.000 0.658 184 V HN 0.604 nan 8.190 nan 0.000 0.452 185 A N 0.251 123.074 122.820 0.005 0.000 1.969 185 A HA -0.198 4.124 4.320 0.002 0.000 0.218 185 A C 2.024 179.621 177.584 0.021 0.000 1.169 185 A CA 1.826 53.855 52.037 -0.014 0.000 0.635 185 A CB -0.601 18.380 19.000 -0.032 0.000 0.810 185 A HN 0.578 nan 8.150 nan 0.000 0.445 186 N N 0.187 118.912 118.700 0.041 0.000 2.244 186 N HA -0.058 4.683 4.740 0.002 0.000 0.183 186 N C 1.588 177.186 175.510 0.146 0.000 1.016 186 N CA 1.012 54.108 53.050 0.077 0.000 0.866 186 N CB -0.450 38.071 38.487 0.058 0.000 0.980 186 N HN 0.521 nan 8.380 nan 0.000 0.430 187 L N 0.448 121.769 121.223 0.163 0.000 2.017 187 L HA -0.129 4.213 4.340 0.002 0.000 0.208 187 L C 2.377 179.386 176.870 0.233 0.000 1.073 187 L CA 1.245 56.268 54.840 0.305 0.000 0.745 187 L CB -0.560 41.695 42.059 0.327 0.000 0.894 187 L HN 0.119 nan 8.230 nan 0.000 0.432 188 A N 0.122 122.958 122.820 0.026 0.000 1.902 188 A HA -0.216 4.106 4.320 0.002 0.000 0.217 188 A C 2.380 180.059 177.584 0.158 0.000 1.181 188 A CA 1.572 53.468 52.037 -0.235 0.000 0.623 188 A CB -0.482 18.173 19.000 -0.576 0.000 0.818 188 A HN 0.325 nan 8.150 nan 0.000 0.443 189 R N -0.642 120.044 120.500 0.310 0.000 2.073 189 R HA -0.070 4.271 4.340 0.002 0.000 0.234 189 R C 2.518 179.038 176.300 0.367 0.000 1.134 189 R CA 1.247 57.605 56.100 0.430 0.000 0.952 189 R CB -0.478 29.946 30.300 0.206 0.000 0.850 189 R HN 0.512 nan 8.270 nan 0.000 0.433 190 A N 1.189 124.184 122.820 0.292 0.000 1.902 190 A HA -0.085 4.236 4.320 0.002 0.000 0.217 190 A C 2.345 180.059 177.584 0.215 0.000 1.181 190 A CA 1.655 53.873 52.037 0.302 0.000 0.623 190 A CB -0.575 18.675 19.000 0.418 0.000 0.818 190 A HN 0.401 nan 8.150 nan 0.000 0.443 191 A N -1.712 121.162 122.820 0.090 0.000 1.930 191 A HA -0.049 4.272 4.320 0.002 0.000 0.217 191 A C 2.101 179.763 177.584 0.131 0.000 1.175 191 A CA 1.520 53.434 52.037 -0.205 0.000 0.627 191 A CB -0.746 18.039 19.000 -0.360 0.000 0.815 191 A HN 0.709 nan 8.150 nan 0.000 0.443 192 Y N 1.234 121.639 120.300 0.173 0.000 2.181 192 Y HA -0.227 4.324 4.550 0.002 0.000 0.288 192 Y C 1.808 177.714 175.900 0.010 0.000 1.146 192 Y CA 2.037 60.204 58.100 0.111 0.000 1.164 192 Y CB -0.196 38.338 38.460 0.122 0.000 0.982 192 Y HN 0.338 nan 8.280 nan 0.000 0.515 193 D N -0.176 120.258 120.400 0.056 0.000 2.144 193 D HA -0.183 4.458 4.640 0.002 0.000 0.199 193 D C 2.256 178.405 176.300 -0.251 0.000 0.984 193 D CA 1.440 55.396 54.000 -0.073 0.000 0.834 193 D CB -0.301 40.541 40.800 0.070 0.000 0.955 193 D HN 0.391 nan 8.370 nan 0.000 0.465 194 R N -0.989 119.310 120.500 -0.336 0.000 2.075 194 R HA -0.079 4.262 4.340 0.002 0.000 0.226 194 R C 1.493 177.362 176.300 -0.718 0.000 1.114 194 R CA 0.979 56.729 56.100 -0.582 0.000 0.972 194 R CB 0.050 29.822 30.300 -0.880 0.000 0.869 194 R HN 0.212 nan 8.270 nan 0.000 0.437 195 Y N -1.482 118.514 120.300 -0.507 0.000 2.498 195 Y HA 0.352 4.904 4.550 0.002 0.000 0.259 195 Y C 1.284 176.690 175.900 -0.823 0.000 1.086 195 Y CA 0.349 58.011 58.100 -0.731 0.000 1.287 195 Y CB 0.838 38.571 38.460 -1.212 0.000 1.146 195 Y HN 0.332 nan 8.280 nan 0.000 0.523 196 G N 0.415 108.814 108.800 -0.669 0.000 2.160 196 G HA2 -0.300 3.661 3.960 0.002 0.000 0.244 196 G HA3 -0.300 3.661 3.960 0.002 0.000 0.244 196 G C -0.238 174.438 174.900 -0.373 0.000 1.022 196 G CA -0.394 44.293 45.100 -0.689 0.000 0.741 196 G HN 0.113 nan 8.290 nan 0.000 0.508 197 F N 0.193 120.031 119.950 -0.186 0.000 2.623 197 F HA 0.271 4.800 4.527 0.002 0.000 0.383 197 F C 1.724 177.322 175.800 -0.335 0.000 1.077 197 F CA 0.663 58.454 58.000 -0.349 0.000 1.268 197 F CB 0.655 39.218 39.000 -0.729 0.000 1.053 197 F HN 0.068 nan 8.300 nan 0.000 0.571 198 K N 0.907 121.250 120.400 -0.095 0.000 2.358 198 K HA 0.144 4.465 4.320 0.002 0.000 0.197 198 K C -0.797 175.677 176.600 -0.211 0.000 1.025 198 K CA 0.106 56.328 56.287 -0.109 0.000 1.104 198 K CB 0.228 32.720 32.500 -0.014 0.000 0.855 198 K HN 0.605 nan 8.250 nan 0.000 0.531 199 D N -0.408 119.748 120.400 -0.408 0.000 2.896 199 D HA 0.355 4.996 4.640 0.002 0.000 0.241 199 D C -1.167 174.698 176.300 -0.725 0.000 1.188 199 D CA -0.423 53.354 54.000 -0.373 0.000 0.879 199 D CB 1.257 41.925 40.800 -0.220 0.000 1.553 199 D HN -0.175 nan 8.370 nan 0.000 0.515 200 F N 1.102 120.954 119.950 -0.164 0.000 2.556 200 F HA 0.448 4.976 4.527 0.002 0.000 0.314 200 F C 0.131 175.811 175.800 -0.199 0.000 1.106 200 F CA -0.982 56.894 58.000 -0.207 0.000 0.911 200 F CB 2.074 40.995 39.000 -0.132 0.000 1.190 200 F HN -0.011 nan 8.300 nan 0.000 0.448 201 K N 3.204 123.576 120.400 -0.046 0.000 2.292 201 K HA 0.679 5.001 4.320 0.002 0.000 0.257 201 K C -1.805 174.791 176.600 -0.007 0.000 0.940 201 K CA -0.864 55.348 56.287 -0.126 0.000 0.811 201 K CB 1.717 34.023 32.500 -0.323 0.000 1.120 201 K HN 0.643 nan 8.250 nan 0.000 0.428 202 L N 3.986 125.192 121.223 -0.028 0.000 2.282 202 L HA 0.396 4.737 4.340 0.002 0.000 0.288 202 L C -0.764 176.049 176.870 -0.096 0.000 1.033 202 L CA -0.353 54.468 54.840 -0.032 0.000 0.807 202 L CB 1.031 43.081 42.059 -0.014 0.000 1.209 202 L HN 0.526 nan 8.230 nan 0.000 0.423 203 K N 3.696 123.929 120.400 -0.278 0.000 2.383 203 K HA 0.589 4.910 4.320 0.002 0.000 0.286 203 K C 0.100 176.584 176.600 -0.194 0.000 1.051 203 K CA 0.441 56.510 56.287 -0.364 0.000 0.974 203 K CB 0.677 32.532 32.500 -1.074 0.000 0.968 203 K HN 0.791 nan 8.250 nan 0.000 0.475 204 G N 1.582 110.316 108.800 -0.110 0.000 3.008 204 G HA2 0.482 4.443 3.960 0.002 0.000 0.181 204 G HA3 0.482 4.443 3.960 0.002 0.000 0.181 204 G C 0.275 175.158 174.900 -0.027 0.000 1.309 204 G CA -0.544 44.531 45.100 -0.042 0.000 1.009 204 G HN 1.118 nan 8.290 nan 0.000 0.584 205 G N -2.429 106.372 108.800 0.002 0.000 2.160 205 G HA2 -0.139 3.822 3.960 0.002 0.000 0.251 205 G HA3 -0.139 3.822 3.960 0.002 0.000 0.251 205 G C 0.543 175.532 174.900 0.148 0.000 1.008 205 G CA 0.792 45.919 45.100 0.045 0.000 0.724 205 G HN 1.181 nan 8.290 nan 0.000 0.514 206 V N -0.824 119.179 119.914 0.149 0.000 3.029 206 V HA 0.425 4.546 4.120 0.002 0.000 0.230 206 V C 1.646 177.827 176.094 0.145 0.000 1.254 206 V CA 1.144 63.526 62.300 0.136 0.000 1.276 206 V CB 0.008 31.868 31.823 0.062 0.000 1.080 206 V HN 0.311 nan 8.190 nan 0.000 0.495 207 L N -0.137 121.168 121.223 0.137 0.000 2.492 207 L HA 0.503 4.844 4.340 0.002 0.000 0.263 207 L C 0.417 177.376 176.870 0.149 0.000 1.062 207 L CA -0.821 54.089 54.840 0.117 0.000 0.817 207 L CB 0.485 42.590 42.059 0.078 0.000 1.441 207 L HN 0.109 nan 8.230 nan 0.000 0.493 208 R N -0.084 120.472 120.500 0.094 0.000 2.679 208 R HA 0.021 4.362 4.340 0.002 0.000 0.268 208 R C 1.220 177.541 176.300 0.036 0.000 1.044 208 R CA 0.446 56.579 56.100 0.054 0.000 1.105 208 R CB 0.148 30.451 30.300 0.005 0.000 0.989 208 R HN 0.857 nan 8.270 nan 0.000 0.447 209 G N 2.145 110.880 108.800 -0.108 0.000 2.476 209 G HA2 -0.333 3.628 3.960 0.002 0.000 0.218 209 G HA3 -0.333 3.628 3.960 0.002 0.000 0.218 209 G C 0.863 175.656 174.900 -0.178 0.000 1.164 209 G CA 0.960 45.870 45.100 -0.317 0.000 0.768 209 G HN 0.629 nan 8.290 nan 0.000 0.560 210 E N 0.784 120.887 120.200 -0.161 0.000 2.153 210 E HA -0.041 4.310 4.350 0.002 0.000 0.194 210 E C 2.368 178.953 176.600 -0.025 0.000 0.988 210 E CA 1.230 57.576 56.400 -0.090 0.000 0.811 210 E CB -0.191 29.460 29.700 -0.081 0.000 0.746 210 E HN 0.638 nan 8.360 nan 0.000 0.466 211 E N 0.761 120.959 120.200 -0.004 0.000 2.150 211 E HA -0.173 4.178 4.350 0.002 0.000 0.193 211 E C 1.844 178.470 176.600 0.043 0.000 0.985 211 E CA 0.963 57.374 56.400 0.019 0.000 0.814 211 E CB -0.073 29.642 29.700 0.025 0.000 0.752 211 E HN 0.382 nan 8.360 nan 0.000 0.466 212 E N 0.685 120.932 120.200 0.079 0.000 2.152 212 E HA -0.094 4.257 4.350 0.002 0.000 0.192 212 E C 2.071 178.730 176.600 0.099 0.000 0.983 212 E CA 0.672 57.140 56.400 0.114 0.000 0.818 212 E CB -0.028 29.798 29.700 0.210 0.000 0.758 212 E HN 0.208 nan 8.360 nan 0.000 0.467 213 A N 1.658 124.526 122.820 0.080 0.000 1.933 213 A HA -0.216 4.105 4.320 0.002 0.000 0.218 213 A C 1.631 179.238 177.584 0.039 0.000 1.175 213 A CA 1.588 53.660 52.037 0.058 0.000 0.628 213 A CB -0.279 18.733 19.000 0.021 0.000 0.814 213 A HN 0.081 nan 8.150 nan 0.000 0.444 214 D N -0.486 119.931 120.400 0.029 0.000 2.144 214 D HA -0.113 4.529 4.640 0.002 0.000 0.199 214 D C 1.971 178.289 176.300 0.030 0.000 0.984 214 D CA 1.231 55.245 54.000 0.024 0.000 0.834 214 D CB -0.531 40.278 40.800 0.015 0.000 0.955 214 D HN 0.458 nan 8.370 nan 0.000 0.465 215 C N 0.724 120.045 119.300 0.035 0.000 2.429 215 C HA -0.079 4.382 4.460 0.002 0.000 0.277 215 C C 2.687 177.699 174.990 0.038 0.000 1.262 215 C CA -0.108 58.930 59.018 0.032 0.000 1.733 215 C CB -0.687 27.073 27.740 0.034 0.000 2.010 215 C HN 0.345 nan 8.230 nan 0.000 0.483 216 I N 1.226 121.824 120.570 0.047 0.000 2.226 216 I HA -0.163 4.008 4.170 0.002 0.000 0.245 216 I C 2.601 178.763 176.117 0.075 0.000 1.100 216 I CA 1.644 62.976 61.300 0.055 0.000 1.374 216 I CB -1.185 36.844 38.000 0.049 0.000 1.057 216 I HN 0.436 nan 8.210 nan 0.000 0.413 217 R N 0.824 121.362 120.500 0.063 0.000 2.091 217 R HA -0.134 4.207 4.340 0.002 0.000 0.238 217 R C 2.396 178.750 176.300 0.091 0.000 1.136 217 R CA 1.622 57.772 56.100 0.082 0.000 0.959 217 R CB -0.487 29.844 30.300 0.052 0.000 0.856 217 R HN 0.360 nan 8.270 nan 0.000 0.437 218 A N 1.267 124.117 122.820 0.050 0.000 1.902 218 A HA -0.112 4.209 4.320 0.002 0.000 0.217 218 A C 2.202 179.796 177.584 0.017 0.000 1.181 218 A CA 1.109 53.159 52.037 0.022 0.000 0.623 218 A CB -0.496 18.508 19.000 0.008 0.000 0.818 218 A HN 0.173 nan 8.150 nan 0.000 0.443 219 L N -1.603 119.645 121.223 0.041 0.000 2.046 219 L HA -0.208 4.133 4.340 0.002 0.000 0.208 219 L C 2.655 179.590 176.870 0.109 0.000 1.077 219 L CA 1.806 56.674 54.840 0.047 0.000 0.747 219 L CB -0.596 41.486 42.059 0.039 0.000 0.896 219 L HN 0.653 nan 8.230 nan 0.000 0.432 220 H N -0.077 119.017 119.070 0.041 0.000 2.389 220 H HA -0.138 4.419 4.556 0.002 0.000 0.299 220 H C 2.146 177.484 175.328 0.016 0.000 1.081 220 H CA 1.404 57.483 56.048 0.053 0.000 1.345 220 H CB 0.239 30.027 29.762 0.043 0.000 1.393 220 H HN 0.162 nan 8.280 nan 0.000 0.520 221 E N 0.176 120.332 120.200 -0.074 0.000 2.106 221 E HA -0.084 4.267 4.350 0.002 0.000 0.192 221 E C 2.356 178.820 176.600 -0.226 0.000 0.984 221 E CA 0.968 57.275 56.400 -0.155 0.000 0.806 221 E CB -0.481 29.179 29.700 -0.068 0.000 0.750 221 E HN 0.620 nan 8.360 nan 0.000 0.458 222 A N 0.047 122.730 122.820 -0.227 0.000 1.929 222 A HA -0.042 4.279 4.320 0.002 0.000 0.216 222 A C 0.598 177.721 177.584 -0.768 0.000 1.176 222 A CA 0.780 52.540 52.037 -0.462 0.000 0.628 222 A CB -0.035 18.724 19.000 -0.401 0.000 0.816 222 A HN 0.126 nan 8.150 nan 0.000 0.444 223 F N -1.405 118.459 119.950 -0.143 0.000 2.809 223 F HA 0.369 4.897 4.527 0.002 0.000 0.369 223 F C -2.244 173.479 175.800 -0.129 0.000 1.225 223 F CA -1.948 55.983 58.000 -0.115 0.000 1.201 223 F CB 1.689 40.684 39.000 -0.008 0.000 1.527 223 F HN -0.000 nan 8.300 nan 0.000 0.565 224 P HA -0.087 nan 4.420 nan 0.000 0.226 224 P C 1.111 178.413 177.300 0.004 0.000 1.153 224 P CA 1.175 64.103 63.100 -0.287 0.000 0.777 224 P CB 0.436 31.968 31.700 -0.280 0.000 0.794 225 E N -0.746 119.499 120.200 0.076 0.000 2.447 225 E HA 0.167 4.518 4.350 0.002 0.000 0.195 225 E C 0.902 177.579 176.600 0.129 0.000 1.028 225 E CA -0.044 56.418 56.400 0.104 0.000 0.876 225 E CB -0.162 29.588 29.700 0.083 0.000 0.885 225 E HN 0.122 nan 8.360 nan 0.000 0.500 226 A N 1.671 124.598 122.820 0.177 0.000 2.407 226 A HA 0.237 4.558 4.320 0.002 0.000 0.248 226 A C 0.236 177.904 177.584 0.141 0.000 1.082 226 A CA -0.145 51.988 52.037 0.159 0.000 0.785 226 A CB 0.220 19.385 19.000 0.275 0.000 1.020 226 A HN 0.001 nan 8.150 nan 0.000 0.489 227 R N 0.942 121.482 120.500 0.067 0.000 2.340 227 R HA 0.504 4.845 4.340 0.002 0.000 0.300 227 R C -0.910 175.397 176.300 0.012 0.000 1.069 227 R CA 0.004 56.127 56.100 0.038 0.000 0.984 227 R CB 0.538 30.844 30.300 0.011 0.000 1.003 227 R HN 0.642 nan 8.270 nan 0.000 0.459 228 L N 1.795 123.012 121.223 -0.010 0.000 2.354 228 L HA 0.808 5.149 4.340 0.002 0.000 0.269 228 L C -0.319 176.419 176.870 -0.221 0.000 1.005 228 L CA -0.974 53.841 54.840 -0.042 0.000 0.819 228 L CB 2.075 44.160 42.059 0.042 0.000 1.311 228 L HN 0.671 nan 8.230 nan 0.000 0.423 229 A N 2.183 124.829 122.820 -0.291 0.000 2.515 229 A HA 0.871 5.192 4.320 0.002 0.000 0.296 229 A C -1.847 175.600 177.584 -0.227 0.000 1.094 229 A CA -0.462 51.297 52.037 -0.465 0.000 0.718 229 A CB 2.161 20.545 19.000 -1.025 0.000 1.307 229 A HN 0.495 nan 8.150 nan 0.000 0.408 230 L N 0.777 121.901 121.223 -0.164 0.000 2.386 230 L HA 0.784 5.125 4.340 0.002 0.000 0.271 230 L C -1.463 175.347 176.870 -0.100 0.000 0.993 230 L CA -0.130 54.662 54.840 -0.080 0.000 0.819 230 L CB 2.058 44.120 42.059 0.006 0.000 1.294 230 L HN 0.687 nan 8.230 nan 0.000 0.414 231 D N 5.660 125.995 120.400 -0.109 0.000 2.378 231 D HA 0.458 5.099 4.640 0.002 0.000 0.265 231 D C -2.258 173.920 176.300 -0.202 0.000 1.229 231 D CA -1.719 52.211 54.000 -0.117 0.000 0.914 231 D CB 1.753 42.550 40.800 -0.005 0.000 1.140 231 D HN 0.335 nan 8.370 nan 0.000 0.516 232 P HA 0.133 nan 4.420 nan 0.000 0.253 232 P C -0.518 176.549 177.300 -0.389 0.000 1.260 232 P CA 0.024 62.774 63.100 -0.584 0.000 0.800 232 P CB -0.172 30.609 31.700 -1.532 0.000 1.162 233 N N -0.429 118.135 118.700 -0.227 0.000 2.735 233 N HA -0.182 4.559 4.740 0.002 0.000 0.248 233 N C 0.859 176.292 175.510 -0.129 0.000 1.083 233 N CA 0.804 53.797 53.050 -0.096 0.000 0.703 233 N CB -1.640 36.859 38.487 0.020 0.000 1.005 233 N HN 0.344 nan 8.380 nan 0.000 0.550 234 G N -1.967 106.699 108.800 -0.224 0.000 2.148 234 G HA2 -0.272 3.689 3.960 0.002 0.000 0.254 234 G HA3 -0.272 3.689 3.960 0.002 0.000 0.254 234 G C 1.057 175.862 174.900 -0.157 0.000 0.981 234 G CA 0.737 45.731 45.100 -0.176 0.000 0.670 234 G HN 0.908 nan 8.290 nan 0.000 0.528 235 A N -0.901 121.775 122.820 -0.241 0.000 1.969 235 A HA 0.297 4.618 4.320 0.002 0.000 0.218 235 A C 1.172 178.791 177.584 0.058 0.000 1.169 235 A CA 1.190 53.153 52.037 -0.123 0.000 0.635 235 A CB -0.196 18.730 19.000 -0.122 0.000 0.810 235 A HN 0.603 nan 8.150 nan 0.000 0.445 236 W N 1.104 122.380 121.300 -0.040 0.000 2.261 236 W HA 0.420 5.081 4.660 0.002 0.000 0.323 236 W C 0.108 176.607 176.519 -0.033 0.000 1.243 236 W CA -1.461 55.864 57.345 -0.033 0.000 1.210 236 W CB 0.361 29.807 29.460 -0.024 0.000 1.149 236 W HN -0.035 nan 8.180 nan 0.000 0.562 237 K N 2.351 122.874 120.400 0.204 0.000 2.355 237 K HA -0.017 4.304 4.320 0.002 0.000 0.270 237 K C 1.033 177.713 176.600 0.134 0.000 1.003 237 K CA -0.391 55.964 56.287 0.114 0.000 0.957 237 K CB 0.578 33.115 32.500 0.063 0.000 0.939 237 K HN 0.393 nan 8.250 nan 0.000 0.482 238 L N 2.552 123.834 121.223 0.098 0.000 1.997 238 L HA -0.270 4.071 4.340 0.002 0.000 0.216 238 L C 1.382 178.329 176.870 0.128 0.000 1.074 238 L CA 2.076 56.991 54.840 0.125 0.000 0.763 238 L CB -0.494 41.602 42.059 0.062 0.000 0.890 238 L HN 0.585 nan 8.230 nan 0.000 0.434 239 D N -0.695 119.743 120.400 0.063 0.000 2.123 239 D HA -0.225 4.417 4.640 0.002 0.000 0.196 239 D C 2.137 178.453 176.300 0.027 0.000 0.992 239 D CA 1.475 55.496 54.000 0.035 0.000 0.833 239 D CB -0.021 40.783 40.800 0.007 0.000 0.954 239 D HN 0.569 nan 8.370 nan 0.000 0.455 240 E N 0.637 120.848 120.200 0.018 0.000 2.106 240 E HA -0.070 4.281 4.350 0.002 0.000 0.192 240 E C 1.870 178.427 176.600 -0.071 0.000 0.984 240 E CA 1.326 57.687 56.400 -0.065 0.000 0.806 240 E CB -0.231 29.406 29.700 -0.106 0.000 0.750 240 E HN 0.152 nan 8.360 nan 0.000 0.458 241 A N 0.139 123.040 122.820 0.134 0.000 1.902 241 A HA -0.130 4.191 4.320 0.002 0.000 0.217 241 A C 2.463 180.246 177.584 0.332 0.000 1.181 241 A CA 1.635 53.875 52.037 0.338 0.000 0.623 241 A CB -0.762 18.519 19.000 0.469 0.000 0.818 241 A HN 0.208 nan 8.150 nan 0.000 0.443 242 V N -0.022 120.052 119.914 0.266 0.000 2.343 242 V HA -0.245 3.876 4.120 0.002 0.000 0.247 242 V C 2.623 178.735 176.094 0.031 0.000 1.051 242 V CA 2.230 64.605 62.300 0.124 0.000 1.036 242 V CB -0.834 31.003 31.823 0.023 0.000 0.654 242 V HN 0.655 nan 8.190 nan 0.000 0.451 243 R N -0.170 120.325 120.500 -0.008 0.000 2.081 243 R HA -0.136 4.205 4.340 0.002 0.000 0.235 243 R C 2.161 178.413 176.300 -0.079 0.000 1.131 243 R CA 1.746 57.814 56.100 -0.054 0.000 0.960 243 R CB -0.222 30.033 30.300 -0.076 0.000 0.856 243 R HN 0.408 nan 8.270 nan 0.000 0.436 244 V N 0.723 120.558 119.914 -0.133 0.000 2.488 244 V HA -0.145 3.976 4.120 0.002 0.000 0.246 244 V C 2.138 178.198 176.094 -0.057 0.000 1.046 244 V CA 1.318 63.503 62.300 -0.190 0.000 1.053 244 V CB -0.133 31.383 31.823 -0.512 0.000 0.679 244 V HN 0.323 nan 8.190 nan 0.000 0.458 245 L N -0.460 120.793 121.223 0.051 0.000 2.307 245 L HA 0.004 4.345 4.340 0.002 0.000 0.211 245 L C 2.495 179.393 176.870 0.046 0.000 1.099 245 L CA 0.732 55.650 54.840 0.130 0.000 0.816 245 L CB -0.398 41.860 42.059 0.332 0.000 0.952 245 L HN 0.322 nan 8.230 nan 0.000 0.455 246 E N 1.359 121.561 120.200 0.003 0.000 2.086 246 E HA -0.212 4.140 4.350 0.002 0.000 0.200 246 E C -0.698 175.875 176.600 -0.045 0.000 1.012 246 E CA 1.863 58.233 56.400 -0.050 0.000 0.812 246 E CB -0.981 28.686 29.700 -0.056 0.000 0.743 246 E HN 0.260 nan 8.360 nan 0.000 0.453 247 P HA -0.020 nan 4.420 nan 0.000 0.226 247 P C 0.874 178.172 177.300 -0.003 0.000 1.153 247 P CA 1.235 64.330 63.100 -0.009 0.000 0.777 247 P CB -0.088 31.605 31.700 -0.012 0.000 0.794 248 I N -4.333 116.230 120.570 -0.011 0.000 4.050 248 I HA 0.264 4.435 4.170 0.002 0.000 0.327 248 I C 1.585 177.680 176.117 -0.038 0.000 1.473 248 I CA -0.392 60.900 61.300 -0.014 0.000 1.124 248 I CB -0.215 37.786 38.000 0.002 0.000 1.129 248 I HN -0.224 nan 8.210 nan 0.000 0.428 249 K N 0.669 121.016 120.400 -0.088 0.000 2.209 249 K HA -0.150 4.171 4.320 0.002 0.000 0.204 249 K C 1.197 177.671 176.600 -0.211 0.000 1.048 249 K CA 1.403 57.600 56.287 -0.151 0.000 0.940 249 K CB -0.499 31.866 32.500 -0.225 0.000 0.729 249 K HN 0.462 nan 8.250 nan 0.000 0.451 250 H N 0.574 119.624 119.070 -0.033 0.000 2.555 250 H HA 0.112 4.669 4.556 0.002 0.000 0.269 250 H C 1.674 176.944 175.328 -0.097 0.000 0.988 250 H CA 0.672 56.691 56.048 -0.048 0.000 1.178 250 H CB 0.243 29.976 29.762 -0.048 0.000 1.373 250 H HN 0.241 nan 8.280 nan 0.000 0.588 251 L N 0.284 121.475 121.223 -0.053 0.000 2.529 251 L HA 0.145 4.486 4.340 0.002 0.000 0.223 251 L C 0.422 177.257 176.870 -0.058 0.000 1.113 251 L CA 0.255 55.000 54.840 -0.159 0.000 0.861 251 L CB 0.306 42.229 42.059 -0.226 0.000 1.012 251 L HN 0.003 nan 8.230 nan 0.000 0.461 252 L N -0.945 120.259 121.223 -0.031 0.000 2.317 252 L HA 0.281 4.622 4.340 0.002 0.000 0.281 252 L C 1.148 178.010 176.870 -0.014 0.000 1.024 252 L CA -0.250 54.570 54.840 -0.035 0.000 0.810 252 L CB 2.018 44.065 42.059 -0.020 0.000 1.240 252 L HN -0.099 nan 8.230 nan 0.000 0.427 253 S N 1.532 117.203 115.700 -0.049 0.000 2.387 253 S HA -0.008 4.463 4.470 0.002 0.000 0.226 253 S C -0.278 174.411 174.600 0.148 0.000 1.026 253 S CA 0.989 59.212 58.200 0.039 0.000 0.972 253 S CB 0.006 63.238 63.200 0.053 0.000 0.814 253 S HN 0.614 nan 8.310 nan 0.000 0.477 254 Y N -1.807 118.509 120.300 0.028 0.000 2.656 254 Y HA 0.780 5.331 4.550 0.002 0.000 0.334 254 Y C -1.080 174.840 175.900 0.033 0.000 1.179 254 Y CA -2.043 56.079 58.100 0.036 0.000 1.050 254 Y CB 0.640 39.109 38.460 0.015 0.000 1.308 254 Y HN -0.074 nan 8.280 nan 0.000 0.456 255 A N 1.361 124.334 122.820 0.255 0.000 2.318 255 A HA 0.582 4.903 4.320 0.002 0.000 0.324 255 A C -0.949 176.718 177.584 0.137 0.000 1.170 255 A CA -0.710 51.399 52.037 0.120 0.000 0.810 255 A CB 1.140 20.181 19.000 0.067 0.000 1.198 255 A HN 0.782 nan 8.150 nan 0.000 0.484 256 E N 2.507 122.756 120.200 0.082 0.000 2.156 256 E HA 0.261 4.612 4.350 0.002 0.000 0.279 256 E C -0.870 175.671 176.600 -0.100 0.000 0.965 256 E CA -0.543 55.890 56.400 0.054 0.000 0.789 256 E CB 0.392 30.168 29.700 0.126 0.000 1.098 256 E HN 0.662 nan 8.360 nan 0.000 0.397 257 D N 5.516 125.844 120.400 -0.119 0.000 2.810 257 D HA -0.155 4.486 4.640 0.002 0.000 0.224 257 D C -1.697 174.421 176.300 -0.303 0.000 1.222 257 D CA 0.273 54.167 54.000 -0.176 0.000 0.698 257 D CB -0.295 40.435 40.800 -0.117 0.000 0.961 257 D HN 0.519 nan 8.370 nan 0.000 0.403 258 P HA -0.120 nan 4.420 nan 0.000 0.218 258 P C 0.934 178.058 177.300 -0.295 0.000 1.149 258 P CA 1.112 63.925 63.100 -0.478 0.000 0.817 258 P CB 0.143 31.329 31.700 -0.856 0.000 0.785 259 C N -3.867 115.283 119.300 -0.249 0.000 3.318 259 C HA 0.956 5.418 4.460 0.002 0.000 0.329 259 C C 0.413 175.354 174.990 -0.083 0.000 1.449 259 C CA -0.252 58.712 59.018 -0.089 0.000 1.397 259 C CB 1.518 29.257 27.740 -0.002 0.000 1.810 259 C HN 0.342 nan 8.230 nan 0.000 0.449 260 G N -0.227 108.554 108.800 -0.032 0.000 2.871 260 G HA2 0.601 4.562 3.960 0.002 0.000 0.282 260 G HA3 0.601 4.562 3.960 0.002 0.000 0.282 260 G C -1.482 173.424 174.900 0.009 0.000 1.212 260 G CA -0.464 44.622 45.100 -0.023 0.000 0.812 260 G HN 1.169 nan 8.290 nan 0.000 0.547 261 Q N -0.084 119.720 119.800 0.007 0.000 2.364 261 Q HA 0.507 4.848 4.340 0.002 0.000 0.267 261 Q C -0.562 175.459 176.000 0.035 0.000 0.999 261 Q CA 0.114 55.935 55.803 0.031 0.000 0.886 261 Q CB 0.691 29.435 28.738 0.010 0.000 1.243 261 Q HN 0.676 nan 8.270 nan 0.000 0.415 262 E N 0.406 120.655 120.200 0.082 0.000 2.388 262 E HA 0.402 4.753 4.350 0.002 0.000 0.282 262 E C -0.381 176.314 176.600 0.159 0.000 1.026 262 E CA -0.843 55.606 56.400 0.081 0.000 0.820 262 E CB 0.607 30.346 29.700 0.065 0.000 1.226 262 E HN 0.880 nan 8.360 nan 0.000 0.432 263 G N 1.066 109.927 108.800 0.102 0.000 2.341 263 G HA2 -0.060 3.901 3.960 0.002 0.000 0.292 263 G HA3 -0.060 3.901 3.960 0.002 0.000 0.292 263 G C 1.044 175.988 174.900 0.073 0.000 1.021 263 G CA 1.191 46.364 45.100 0.121 0.000 0.905 263 G HN 1.913 nan 8.290 nan 0.000 0.508 264 G N -2.437 106.352 108.800 -0.019 0.000 2.225 264 G HA2 -0.212 3.750 3.960 0.002 0.000 0.254 264 G HA3 -0.212 3.750 3.960 0.002 0.000 0.254 264 G C 0.357 175.099 174.900 -0.264 0.000 0.988 264 G CA 0.461 45.456 45.100 -0.176 0.000 0.625 264 G HN 1.165 nan 8.290 nan 0.000 0.527 265 F N 2.400 122.341 119.950 -0.014 0.000 2.385 265 F HA 0.610 5.138 4.527 0.002 0.000 0.336 265 F C 1.283 177.074 175.800 -0.015 0.000 1.100 265 F CA -0.091 57.904 58.000 -0.009 0.000 1.116 265 F CB 1.542 40.544 39.000 0.004 0.000 1.166 265 F HN 0.253 nan 8.300 nan 0.000 0.511 266 S N 0.983 116.776 115.700 0.156 0.000 2.624 266 S HA 0.336 4.807 4.470 0.002 0.000 0.263 266 S C 1.320 175.975 174.600 0.092 0.000 1.287 266 S CA -0.332 57.915 58.200 0.077 0.000 0.990 266 S CB 1.189 64.408 63.200 0.031 0.000 0.950 266 S HN 0.864 nan 8.310 nan 0.000 0.561 267 G N 0.514 109.343 108.800 0.048 0.000 2.448 267 G HA2 -0.164 3.798 3.960 0.002 0.000 0.219 267 G HA3 -0.164 3.798 3.960 0.002 0.000 0.219 267 G C 1.522 176.452 174.900 0.050 0.000 1.127 267 G CA 0.352 45.474 45.100 0.036 0.000 0.766 267 G HN 0.776 nan 8.290 nan 0.000 0.552 268 R N 0.191 120.731 120.500 0.066 0.000 2.075 268 R HA 0.018 4.359 4.340 0.002 0.000 0.232 268 R C 2.535 178.894 176.300 0.099 0.000 1.126 268 R CA 1.360 57.513 56.100 0.087 0.000 0.963 268 R CB -0.200 30.167 30.300 0.112 0.000 0.858 268 R HN 0.454 nan 8.270 nan 0.000 0.435 269 E N -0.252 120.017 120.200 0.116 0.000 2.047 269 E HA -0.166 4.185 4.350 0.002 0.000 0.191 269 E C 2.105 178.744 176.600 0.066 0.000 0.987 269 E CA 1.821 58.300 56.400 0.132 0.000 0.799 269 E CB -0.148 29.705 29.700 0.256 0.000 0.752 269 E HN 0.438 nan 8.360 nan 0.000 0.449 270 T N -0.536 114.051 114.554 0.055 0.000 2.821 270 T HA -0.133 4.219 4.350 0.002 0.000 0.267 270 T C 1.965 176.707 174.700 0.069 0.000 1.046 270 T CA 1.021 63.128 62.100 0.012 0.000 1.139 270 T CB -0.160 68.718 68.868 0.016 0.000 0.871 270 T HN 0.016 nan 8.240 nan 0.000 0.454 271 M N 0.906 120.550 119.600 0.074 0.000 2.254 271 M HA 0.177 4.658 4.480 0.002 0.000 0.265 271 M C 2.917 179.312 176.300 0.158 0.000 1.066 271 M CA 1.291 56.655 55.300 0.106 0.000 1.123 271 M CB -0.445 32.180 32.600 0.041 0.000 1.388 271 M HN 0.498 nan 8.290 nan 0.000 0.425 272 A N 0.091 122.977 122.820 0.110 0.000 1.908 272 A HA -0.222 4.099 4.320 0.002 0.000 0.218 272 A C 1.915 179.550 177.584 0.084 0.000 1.181 272 A CA 2.145 54.239 52.037 0.096 0.000 0.627 272 A CB -0.603 18.445 19.000 0.080 0.000 0.818 272 A HN 0.449 nan 8.150 nan 0.000 0.445 273 E N -1.065 119.174 120.200 0.066 0.000 2.107 273 E HA -0.116 4.235 4.350 0.002 0.000 0.191 273 E C 1.611 178.246 176.600 0.058 0.000 0.982 273 E CA 1.104 57.519 56.400 0.026 0.000 0.809 273 E CB -0.408 29.269 29.700 -0.038 0.000 0.756 273 E HN 0.561 nan 8.360 nan 0.000 0.459 274 F N 1.414 121.356 119.950 -0.014 0.000 2.091 274 F HA -0.242 4.286 4.527 0.002 0.000 0.299 274 F C 1.886 177.691 175.800 0.008 0.000 1.103 274 F CA 1.902 59.905 58.000 0.004 0.000 1.228 274 F CB -0.071 38.944 39.000 0.024 0.000 0.984 274 F HN -0.078 nan 8.300 nan 0.000 0.477 275 K N 0.237 120.723 120.400 0.143 0.000 2.032 275 K HA -0.221 4.100 4.320 0.002 0.000 0.209 275 K C 2.085 178.637 176.600 -0.080 0.000 1.048 275 K CA 2.055 58.361 56.287 0.032 0.000 0.927 275 K CB -0.235 32.331 32.500 0.111 0.000 0.712 275 K HN 0.282 nan 8.250 nan 0.000 0.441 276 K N 0.320 120.691 120.400 -0.048 0.000 2.097 276 K HA -0.117 4.204 4.320 0.002 0.000 0.206 276 K C 2.109 178.646 176.600 -0.104 0.000 1.049 276 K CA 1.209 57.462 56.287 -0.057 0.000 0.933 276 K CB -0.011 32.471 32.500 -0.030 0.000 0.717 276 K HN 0.095 nan 8.250 nan 0.000 0.442 277 R N -0.182 120.224 120.500 -0.157 0.000 2.200 277 R HA -0.029 4.312 4.340 0.002 0.000 0.208 277 R C 2.010 178.163 176.300 -0.245 0.000 1.033 277 R CA 1.562 57.555 56.100 -0.178 0.000 1.000 277 R CB 0.179 30.382 30.300 -0.162 0.000 0.906 277 R HN 0.328 nan 8.270 nan 0.000 0.462 278 T N -5.278 109.054 114.554 -0.369 0.000 2.964 278 T HA 0.201 4.552 4.350 0.002 0.000 0.249 278 T C 1.474 176.029 174.700 -0.242 0.000 1.000 278 T CA 0.486 62.360 62.100 -0.377 0.000 0.992 278 T CB 0.962 69.425 68.868 -0.675 0.000 1.087 278 T HN 0.248 nan 8.240 nan 0.000 0.489 279 G N 1.435 110.122 108.800 -0.187 0.000 2.168 279 G HA2 -0.221 3.740 3.960 0.002 0.000 0.263 279 G HA3 -0.221 3.740 3.960 0.002 0.000 0.263 279 G C -0.116 174.749 174.900 -0.058 0.000 0.977 279 G CA 0.395 45.439 45.100 -0.092 0.000 0.659 279 G HN 0.780 nan 8.290 nan 0.000 0.533 280 L N 1.703 122.881 121.223 -0.076 0.000 2.305 280 L HA 0.671 5.012 4.340 0.002 0.000 0.281 280 L C -1.799 175.168 176.870 0.163 0.000 1.085 280 L CA -2.165 52.704 54.840 0.048 0.000 0.813 280 L CB 0.741 42.858 42.059 0.097 0.000 1.157 280 L HN -0.108 nan 8.230 nan 0.000 0.436 281 P HA 0.224 nan 4.420 nan 0.000 0.269 281 P C -1.204 176.224 177.300 0.214 0.000 1.209 281 P CA -0.222 62.973 63.100 0.159 0.000 0.776 281 P CB 0.586 32.370 31.700 0.140 0.000 0.876 282 T N -0.889 113.754 114.554 0.147 0.000 2.912 282 T HA 0.842 5.193 4.350 0.002 0.000 0.288 282 T C -0.642 174.044 174.700 -0.022 0.000 1.030 282 T CA -0.875 61.288 62.100 0.105 0.000 1.020 282 T CB 1.821 70.743 68.868 0.090 0.000 1.056 282 T HN 0.386 nan 8.240 nan 0.000 0.480 283 A N 0.919 123.708 122.820 -0.052 0.000 2.430 283 A HA 0.932 5.254 4.320 0.002 0.000 0.300 283 A C -0.190 177.354 177.584 -0.066 0.000 1.124 283 A CA -0.931 51.006 52.037 -0.166 0.000 0.766 283 A CB 1.954 20.706 19.000 -0.413 0.000 1.328 283 A HN 1.095 nan 8.150 nan 0.000 0.424 284 T N -0.793 113.726 114.554 -0.059 0.000 2.932 284 T HA 0.482 4.833 4.350 0.002 0.000 0.318 284 T C -0.562 174.154 174.700 0.026 0.000 1.265 284 T CA -0.055 62.039 62.100 -0.011 0.000 1.036 284 T CB 0.804 69.672 68.868 -0.001 0.000 1.209 284 T HN 0.998 nan 8.240 nan 0.000 0.484 285 N N 3.081 121.802 118.700 0.035 0.000 2.351 285 N HA 0.336 5.077 4.740 0.002 0.000 0.254 285 N C 0.723 176.195 175.510 -0.064 0.000 1.241 285 N CA -0.295 52.779 53.050 0.041 0.000 0.883 285 N CB 0.421 38.872 38.487 -0.061 0.000 1.202 285 N HN 0.453 nan 8.380 nan 0.000 0.512 286 M N -0.504 119.070 119.600 -0.042 0.000 2.180 286 M HA 0.292 4.773 4.480 0.002 0.000 0.266 286 M C 0.928 177.195 176.300 -0.055 0.000 1.200 286 M CA 0.283 55.535 55.300 -0.080 0.000 1.101 286 M CB 0.434 32.997 32.600 -0.061 0.000 1.769 286 M HN 0.267 nan 8.290 nan 0.000 0.609 287 I N -2.357 118.208 120.570 -0.009 0.000 4.082 287 I HA 0.536 4.708 4.170 0.002 0.000 0.337 287 I C 0.608 176.761 176.117 0.059 0.000 1.352 287 I CA -0.211 61.099 61.300 0.015 0.000 1.097 287 I CB 0.609 38.623 38.000 0.023 0.000 1.048 287 I HN 0.016 nan 8.210 nan 0.000 0.393 288 A N 1.327 124.200 122.820 0.087 0.000 3.410 288 A HA 0.479 4.800 4.320 0.002 0.000 0.276 288 A C 0.739 178.497 177.584 0.291 0.000 0.995 288 A CA 0.131 52.271 52.037 0.171 0.000 0.934 288 A CB -0.619 18.482 19.000 0.167 0.000 1.191 288 A HN 0.348 nan 8.150 nan 0.000 0.511 289 T N -3.116 111.504 114.554 0.111 0.000 3.054 289 T HA 0.361 4.712 4.350 0.002 0.000 0.255 289 T C 0.160 174.537 174.700 -0.539 0.000 1.035 289 T CA 0.660 62.736 62.100 -0.040 0.000 0.941 289 T CB -0.333 68.333 68.868 -0.338 0.000 1.026 289 T HN 0.592 nan 8.240 nan 0.000 0.533 290 D N -1.214 118.958 120.400 -0.378 0.000 2.664 290 D HA 0.294 4.935 4.640 0.002 0.000 0.292 290 D C 0.116 176.359 176.300 -0.096 0.000 1.214 290 D CA -1.135 52.510 54.000 -0.592 0.000 0.932 290 D CB 0.114 40.723 40.800 -0.319 0.000 1.420 290 D HN -0.131 nan 8.370 nan 0.000 0.471 291 Y N -0.647 119.698 120.300 0.076 0.000 2.293 291 Y HA 0.024 4.575 4.550 0.002 0.000 0.291 291 Y C 2.249 178.251 175.900 0.169 0.000 1.137 291 Y CA 1.180 59.418 58.100 0.230 0.000 1.202 291 Y CB -0.098 38.471 38.460 0.181 0.000 0.990 291 Y HN 0.315 nan 8.280 nan 0.000 0.537 292 K N 0.603 121.164 120.400 0.269 0.000 2.062 292 K HA -0.134 4.187 4.320 0.002 0.000 0.205 292 K C 1.861 178.641 176.600 0.300 0.000 1.051 292 K CA 1.518 57.955 56.287 0.249 0.000 0.941 292 K CB -0.272 32.352 32.500 0.206 0.000 0.719 292 K HN 0.318 nan 8.250 nan 0.000 0.440 293 Q N -0.213 119.719 119.800 0.219 0.000 2.084 293 Q HA -0.143 4.198 4.340 0.002 0.000 0.202 293 Q C 1.960 178.103 176.000 0.239 0.000 0.978 293 Q CA 1.451 57.382 55.803 0.213 0.000 0.844 293 Q CB -0.223 28.581 28.738 0.110 0.000 0.898 293 Q HN 0.220 nan 8.270 nan 0.000 0.426 294 L N 0.989 122.356 121.223 0.239 0.000 2.046 294 L HA -0.230 4.111 4.340 0.002 0.000 0.208 294 L C 2.399 179.392 176.870 0.206 0.000 1.077 294 L CA 1.861 56.840 54.840 0.231 0.000 0.747 294 L CB -0.574 41.641 42.059 0.259 0.000 0.896 294 L HN 0.221 nan 8.230 nan 0.000 0.432 295 Q N -1.618 118.293 119.800 0.186 0.000 2.077 295 Q HA -0.280 4.061 4.340 0.002 0.000 0.206 295 Q C 2.155 178.125 176.000 -0.050 0.000 0.989 295 Q CA 2.410 58.246 55.803 0.056 0.000 0.853 295 Q CB -0.356 28.347 28.738 -0.059 0.000 0.907 295 Q HN 0.625 nan 8.270 nan 0.000 0.418 296 Y N -0.438 119.938 120.300 0.126 0.000 2.314 296 Y HA -0.031 4.520 4.550 0.002 0.000 0.293 296 Y C 2.289 178.248 175.900 0.098 0.000 1.129 296 Y CA 0.880 59.039 58.100 0.099 0.000 1.201 296 Y CB -0.377 38.131 38.460 0.080 0.000 0.999 296 Y HN 0.276 nan 8.280 nan 0.000 0.541 297 A N -0.457 122.503 122.820 0.233 0.000 1.902 297 A HA -0.134 4.187 4.320 0.002 0.000 0.217 297 A C 2.354 180.025 177.584 0.145 0.000 1.181 297 A CA 1.919 54.058 52.037 0.170 0.000 0.623 297 A CB -1.123 17.966 19.000 0.149 0.000 0.818 297 A HN 0.230 nan 8.150 nan 0.000 0.443 298 V N -0.188 119.817 119.914 0.151 0.000 2.358 298 V HA -0.264 3.857 4.120 0.002 0.000 0.246 298 V C 2.721 178.871 176.094 0.093 0.000 1.047 298 V CA 2.290 64.678 62.300 0.147 0.000 1.035 298 V CB -0.733 31.229 31.823 0.233 0.000 0.658 298 V HN 0.718 nan 8.190 nan 0.000 0.452 299 Q N 0.165 120.011 119.800 0.076 0.000 2.135 299 Q HA -0.138 4.203 4.340 0.002 0.000 0.204 299 Q C 1.827 177.871 176.000 0.073 0.000 0.981 299 Q CA 1.876 57.708 55.803 0.048 0.000 0.856 299 Q CB -0.326 28.431 28.738 0.032 0.000 0.902 299 Q HN 0.644 nan 8.270 nan 0.000 0.425 300 L N -0.313 120.974 121.223 0.108 0.000 2.567 300 L HA 0.186 4.527 4.340 0.002 0.000 0.225 300 L C -0.214 176.705 176.870 0.082 0.000 1.119 300 L CA 0.080 54.982 54.840 0.102 0.000 0.871 300 L CB -0.302 41.835 42.059 0.129 0.000 1.036 300 L HN 0.274 nan 8.230 nan 0.000 0.459 301 N N -0.788 117.959 118.700 0.078 0.000 2.714 301 N HA -0.197 4.545 4.740 0.002 0.000 0.253 301 N C 0.790 176.348 175.510 0.081 0.000 1.024 301 N CA 0.531 53.623 53.050 0.071 0.000 0.726 301 N CB -0.952 37.565 38.487 0.050 0.000 0.908 301 N HN 0.156 nan 8.380 nan 0.000 0.542 302 S N -0.933 114.822 115.700 0.092 0.000 2.478 302 S HA 0.137 4.608 4.470 0.002 0.000 0.222 302 S C 0.569 175.219 174.600 0.083 0.000 1.008 302 S CA 0.262 58.518 58.200 0.093 0.000 0.928 302 S CB 0.928 64.186 63.200 0.096 0.000 0.781 302 S HN 0.263 nan 8.310 nan 0.000 0.518 303 V N 1.833 121.791 119.914 0.074 0.000 2.612 303 V HA 0.253 4.374 4.120 0.002 0.000 0.301 303 V C -0.727 175.389 176.094 0.037 0.000 1.059 303 V CA -0.654 61.675 62.300 0.048 0.000 0.886 303 V CB 2.082 33.930 31.823 0.042 0.000 1.007 303 V HN 0.089 nan 8.190 nan 0.000 0.426 304 D N 3.423 123.832 120.400 0.014 0.000 2.240 304 D HA 0.251 4.893 4.640 0.002 0.000 0.206 304 D C 0.221 176.489 176.300 -0.053 0.000 0.963 304 D CA 0.954 54.955 54.000 0.001 0.000 0.863 304 D CB 0.521 41.326 40.800 0.008 0.000 0.973 304 D HN 0.505 nan 8.370 nan 0.000 0.501 305 I N 1.713 122.208 120.570 -0.126 0.000 2.563 305 I HA 0.253 4.424 4.170 0.002 0.000 0.276 305 I C -2.566 173.427 176.117 -0.207 0.000 1.074 305 I CA -2.166 59.003 61.300 -0.219 0.000 1.124 305 I CB 1.963 39.696 38.000 -0.445 0.000 1.225 305 I HN -0.278 nan 8.210 nan 0.000 0.482 306 P HA 0.192 nan 4.420 nan 0.000 0.281 306 P C -0.604 176.513 177.300 -0.305 0.000 1.252 306 P CA -0.121 62.882 63.100 -0.160 0.000 0.778 306 P CB 1.000 32.619 31.700 -0.135 0.000 0.895 307 L N 3.000 124.097 121.223 -0.209 0.000 2.315 307 L HA 0.387 4.728 4.340 0.002 0.000 0.278 307 L C 0.890 177.625 176.870 -0.225 0.000 1.088 307 L CA -0.650 54.023 54.840 -0.277 0.000 0.899 307 L CB 0.429 42.447 42.059 -0.069 0.000 1.277 307 L HN 0.355 nan 8.230 nan 0.000 0.431 308 A N 1.922 124.396 122.820 -0.577 0.000 3.015 308 A HA 0.106 4.427 4.320 0.002 0.000 0.293 308 A C 0.113 177.495 177.584 -0.337 0.000 1.572 308 A CA -0.513 51.179 52.037 -0.576 0.000 1.274 308 A CB -0.348 18.161 19.000 -0.820 0.000 1.156 308 A HN 0.610 nan 8.150 nan 0.000 0.562 309 D N 2.049 122.251 120.400 -0.330 0.000 2.451 309 D HA -0.038 4.603 4.640 0.002 0.000 0.254 309 D C 1.584 177.727 176.300 -0.262 0.000 1.204 309 D CA 0.326 54.131 54.000 -0.325 0.000 0.896 309 D CB 0.422 40.877 40.800 -0.575 0.000 1.136 309 D HN 0.606 nan 8.370 nan 0.000 0.499 310 C N 3.228 122.472 119.300 -0.093 0.000 2.419 310 C HA -0.096 4.365 4.460 0.002 0.000 0.283 310 C C 2.120 177.038 174.990 -0.120 0.000 1.373 310 C CA 0.424 59.390 59.018 -0.086 0.000 1.781 310 C CB -1.531 26.126 27.740 -0.139 0.000 1.886 310 C HN 0.723 nan 8.230 nan 0.000 0.520 311 H N 1.184 120.268 119.070 0.023 0.000 2.457 311 H HA 0.039 4.596 4.556 0.002 0.000 0.294 311 H C 1.744 177.188 175.328 0.194 0.000 1.064 311 H CA 2.242 58.391 56.048 0.169 0.000 1.330 311 H CB -0.333 29.586 29.762 0.262 0.000 1.395 311 H HN 0.796 nan 8.280 nan 0.000 0.541 312 F N -4.603 115.482 119.950 0.225 0.000 2.682 312 F HA 0.286 4.814 4.527 0.002 0.000 0.308 312 F C 0.687 176.384 175.800 -0.172 0.000 1.093 312 F CA -0.912 57.025 58.000 -0.104 0.000 1.244 312 F CB -0.368 38.553 39.000 -0.133 0.000 1.052 312 F HN -0.037 nan 8.300 nan 0.000 0.573 313 W N 2.381 123.660 121.300 -0.034 0.000 2.998 313 W HA 0.303 4.964 4.660 0.002 0.000 0.336 313 W C 0.441 176.963 176.519 0.005 0.000 1.112 313 W CA 1.106 58.451 57.345 -0.000 0.000 1.682 313 W CB 0.218 29.635 29.460 -0.072 0.000 1.065 313 W HN 0.237 nan 8.180 nan 0.000 0.570 314 T N -2.878 111.781 114.554 0.174 0.000 0.541 314 T HA -0.353 3.999 4.350 0.002 0.000 0.774 314 T C 0.531 175.271 174.700 0.066 0.000 0.992 314 T CA 0.739 62.901 62.100 0.103 0.000 4.077 314 T CB -0.733 68.203 68.868 0.114 0.000 2.303 314 T HN 0.139 nan 8.240 nan 0.000 0.398 315 M N 1.238 120.826 119.600 -0.021 0.000 2.099 315 M HA -0.097 4.385 4.480 0.002 0.000 0.262 315 M C 2.823 179.065 176.300 -0.096 0.000 1.067 315 M CA 2.337 57.583 55.300 -0.090 0.000 1.124 315 M CB -0.514 31.976 32.600 -0.183 0.000 1.353 315 M HN 0.736 nan 8.290 nan 0.000 0.410 316 Q N -0.044 119.694 119.800 -0.102 0.000 2.124 316 Q HA -0.115 4.226 4.340 0.002 0.000 0.202 316 Q C 2.244 178.255 176.000 0.018 0.000 0.977 316 Q CA 1.486 57.242 55.803 -0.077 0.000 0.850 316 Q CB -0.424 28.299 28.738 -0.026 0.000 0.901 316 Q HN 0.699 nan 8.270 nan 0.000 0.429 317 G N 0.765 109.635 108.800 0.117 0.000 2.402 317 G HA2 -0.208 3.754 3.960 0.002 0.000 0.216 317 G HA3 -0.208 3.754 3.960 0.002 0.000 0.216 317 G C 1.507 176.481 174.900 0.124 0.000 1.162 317 G CA 0.842 46.092 45.100 0.250 0.000 0.777 317 G HN 0.414 nan 8.290 nan 0.000 0.539 318 A N 0.124 122.994 122.820 0.084 0.000 1.933 318 A HA 0.085 4.407 4.320 0.002 0.000 0.218 318 A C 2.583 180.141 177.584 -0.043 0.000 1.175 318 A CA 1.792 53.840 52.037 0.019 0.000 0.628 318 A CB -0.568 18.515 19.000 0.138 0.000 0.814 318 A HN 0.253 nan 8.150 nan 0.000 0.444 319 V N -0.218 119.615 119.914 -0.136 0.000 2.427 319 V HA -0.209 3.912 4.120 0.002 0.000 0.248 319 V C 3.031 179.000 176.094 -0.208 0.000 1.051 319 V CA 1.751 63.889 62.300 -0.270 0.000 1.048 319 V CB -1.156 30.532 31.823 -0.226 0.000 0.666 319 V HN 0.610 nan 8.190 nan 0.000 0.456 320 A N -0.080 122.679 122.820 -0.101 0.000 1.902 320 A HA -0.167 4.154 4.320 0.002 0.000 0.217 320 A C 2.388 179.919 177.584 -0.089 0.000 1.181 320 A CA 2.088 54.091 52.037 -0.057 0.000 0.623 320 A CB -0.683 18.354 19.000 0.062 0.000 0.818 320 A HN 0.342 nan 8.150 nan 0.000 0.443 321 V N -0.069 119.759 119.914 -0.143 0.000 2.407 321 V HA -0.191 3.930 4.120 0.002 0.000 0.248 321 V C 2.792 178.832 176.094 -0.089 0.000 1.055 321 V CA 1.929 64.102 62.300 -0.212 0.000 1.049 321 V CB -1.432 30.070 31.823 -0.534 0.000 0.662 321 V HN 0.622 nan 8.190 nan 0.000 0.455 322 G N -0.468 108.229 108.800 -0.171 0.000 2.418 322 G HA2 -0.227 3.734 3.960 0.002 0.000 0.217 322 G HA3 -0.227 3.734 3.960 0.002 0.000 0.217 322 G C 1.443 176.220 174.900 -0.206 0.000 1.158 322 G CA 0.853 45.737 45.100 -0.360 0.000 0.771 322 G HN 0.581 nan 8.290 nan 0.000 0.545 323 E N -0.331 119.766 120.200 -0.171 0.000 2.077 323 E HA -0.098 4.253 4.350 0.002 0.000 0.193 323 E C 2.371 178.898 176.600 -0.122 0.000 0.989 323 E CA 0.706 57.064 56.400 -0.071 0.000 0.800 323 E CB -0.175 29.525 29.700 0.001 0.000 0.746 323 E HN 0.330 nan 8.360 nan 0.000 0.452 324 L N 0.823 121.924 121.223 -0.203 0.000 2.046 324 L HA -0.168 4.173 4.340 0.002 0.000 0.208 324 L C 2.203 178.922 176.870 -0.252 0.000 1.077 324 L CA 1.556 56.162 54.840 -0.390 0.000 0.747 324 L CB -0.448 41.334 42.059 -0.462 0.000 0.896 324 L HN 0.217 nan 8.230 nan 0.000 0.432 325 C N -0.426 118.817 119.300 -0.094 0.000 2.413 325 C HA -0.191 4.270 4.460 0.002 0.000 0.276 325 C C 2.646 177.660 174.990 0.041 0.000 1.236 325 C CA 1.292 60.322 59.018 0.020 0.000 1.735 325 C CB -1.474 26.313 27.740 0.077 0.000 2.031 325 C HN 0.746 nan 8.230 nan 0.000 0.474 326 N N 0.852 119.550 118.700 -0.002 0.000 2.149 326 N HA -0.145 4.597 4.740 0.002 0.000 0.188 326 N C 1.685 177.217 175.510 0.038 0.000 1.019 326 N CA 1.603 54.653 53.050 -0.001 0.000 0.857 326 N CB -0.231 38.222 38.487 -0.055 0.000 0.997 326 N HN 0.496 nan 8.380 nan 0.000 0.426 327 E N -1.380 118.844 120.200 0.040 0.000 2.158 327 E HA -0.089 4.262 4.350 0.002 0.000 0.191 327 E C 0.468 177.313 176.600 0.409 0.000 0.982 327 E CA 0.630 57.126 56.400 0.161 0.000 0.823 327 E CB -0.174 29.588 29.700 0.103 0.000 0.766 327 E HN 0.578 nan 8.360 nan 0.000 0.468 328 W N 0.388 121.697 121.300 0.015 0.000 3.102 328 W HA 0.377 5.038 4.660 0.002 0.000 0.401 328 W C 1.040 177.567 176.519 0.015 0.000 1.070 328 W CA -0.030 57.325 57.345 0.017 0.000 1.921 328 W CB 0.147 29.621 29.460 0.023 0.000 1.118 328 W HN 0.167 nan 8.180 nan 0.000 0.647 329 G N 0.497 109.419 108.800 0.203 0.000 2.162 329 G HA2 -0.322 3.639 3.960 0.002 0.000 0.260 329 G HA3 -0.322 3.639 3.960 0.002 0.000 0.260 329 G C 0.438 175.400 174.900 0.102 0.000 0.976 329 G CA 0.289 45.461 45.100 0.119 0.000 0.655 329 G HN 0.179 nan 8.290 nan 0.000 0.533 330 M N -0.058 119.613 119.600 0.118 0.000 2.527 330 M HA 0.581 5.062 4.480 0.002 0.000 0.283 330 M C 0.224 176.559 176.300 0.059 0.000 1.188 330 M CA -0.100 55.247 55.300 0.079 0.000 0.941 330 M CB 1.432 34.082 32.600 0.084 0.000 1.498 330 M HN 0.041 nan 8.290 nan 0.000 0.510 331 T N 0.226 114.797 114.554 0.029 0.000 2.840 331 T HA 0.263 4.614 4.350 0.002 0.000 0.287 331 T C -1.491 173.233 174.700 0.039 0.000 0.991 331 T CA -0.485 61.639 62.100 0.039 0.000 0.964 331 T CB 0.635 69.507 68.868 0.006 0.000 0.954 331 T HN 0.571 nan 8.240 nan 0.000 0.438 332 W N 3.257 124.495 121.300 -0.103 0.000 2.218 332 W HA 0.566 5.227 4.660 0.002 0.000 0.326 332 W C 0.357 176.801 176.519 -0.124 0.000 1.276 332 W CA 0.359 57.625 57.345 -0.132 0.000 1.210 332 W CB 0.529 29.908 29.460 -0.135 0.000 1.143 332 W HN 0.820 nan 8.180 nan 0.000 0.563 333 G N 2.101 110.373 108.800 -0.880 0.000 2.866 333 G HA2 0.545 4.506 3.960 0.002 0.000 0.289 333 G HA3 0.545 4.506 3.960 0.002 0.000 0.289 333 G C -1.722 172.259 174.900 -1.532 0.000 1.396 333 G CA -0.823 43.725 45.100 -0.920 0.000 0.848 333 G HN 0.497 nan 8.290 nan 0.000 0.515 334 S N -1.249 113.929 115.700 -0.870 0.000 2.547 334 S HA 0.496 4.967 4.470 0.002 0.000 0.281 334 S C -1.008 173.492 174.600 -0.166 0.000 1.118 334 S CA -0.772 57.080 58.200 -0.580 0.000 0.947 334 S CB 1.104 64.071 63.200 -0.389 0.000 1.053 334 S HN 0.839 nan 8.310 nan 0.000 0.482 335 H N 2.605 121.604 119.070 -0.119 0.000 2.482 335 H HA 0.723 5.280 4.556 0.002 0.000 0.344 335 H C -0.421 175.029 175.328 0.203 0.000 1.151 335 H CA -0.027 56.077 56.048 0.094 0.000 1.300 335 H CB 1.533 31.426 29.762 0.218 0.000 1.494 335 H HN 0.734 nan 8.280 nan 0.000 0.542 336 S N 3.008 118.554 115.700 -0.256 0.000 2.667 336 S HA 0.508 4.979 4.470 0.002 0.000 0.292 336 S C -0.918 173.658 174.600 -0.041 0.000 1.126 336 S CA -1.081 57.149 58.200 0.050 0.000 0.881 336 S CB 1.929 65.379 63.200 0.417 0.000 1.132 336 S HN 0.797 nan 8.310 nan 0.000 0.492 337 N N -0.155 118.523 118.700 -0.037 0.000 2.380 337 N HA 0.448 5.189 4.740 0.002 0.000 0.290 337 N C -1.561 173.577 175.510 -0.620 0.000 1.236 337 N CA -0.986 51.813 53.050 -0.418 0.000 0.780 337 N CB 0.852 39.253 38.487 -0.144 0.000 1.438 337 N HN 0.692 nan 8.380 nan 0.000 0.491 338 N N 0.592 118.695 118.700 -0.995 0.000 2.292 338 N HA 0.029 4.770 4.740 0.002 0.000 0.258 338 N C -1.053 174.103 175.510 -0.590 0.000 1.261 338 N CA 0.842 53.394 53.050 -0.831 0.000 0.845 338 N CB -0.006 37.911 38.487 -0.950 0.000 1.064 338 N HN 0.553 nan 8.380 nan 0.000 0.471 339 H N -0.728 118.053 119.070 -0.482 0.000 3.017 339 H HA 0.550 5.107 4.556 0.002 0.000 0.346 339 H C -1.278 174.143 175.328 0.154 0.000 1.286 339 H CA -0.983 55.034 56.048 -0.053 0.000 1.120 339 H CB 0.366 30.156 29.762 0.047 0.000 1.860 339 H HN 0.218 nan 8.280 nan 0.000 0.542 340 F N 0.395 120.701 119.950 0.592 0.000 2.294 340 F HA 0.156 4.684 4.527 0.002 0.000 0.319 340 F C 1.426 177.518 175.800 0.486 0.000 1.107 340 F CA -0.121 58.242 58.000 0.605 0.000 1.094 340 F CB 0.632 39.890 39.000 0.429 0.000 1.508 340 F HN 0.823 nan 8.300 nan 0.000 0.506 341 D N -0.599 120.114 120.400 0.522 0.000 2.355 341 D HA -0.041 4.600 4.640 0.002 0.000 0.218 341 D C 1.828 178.078 176.300 -0.084 0.000 1.004 341 D CA 0.908 54.879 54.000 -0.049 0.000 0.880 341 D CB -0.419 40.295 40.800 -0.143 0.000 0.911 341 D HN 0.418 nan 8.370 nan 0.000 0.528 342 I N 0.536 121.153 120.570 0.078 0.000 2.277 342 I HA -0.201 3.970 4.170 0.002 0.000 0.243 342 I C 2.181 178.309 176.117 0.019 0.000 1.094 342 I CA 0.709 62.016 61.300 0.012 0.000 1.393 342 I CB -0.181 37.860 38.000 0.069 0.000 1.078 342 I HN -0.096 nan 8.210 nan 0.000 0.417 343 S N 0.964 116.749 115.700 0.141 0.000 2.400 343 S HA -0.181 4.290 4.470 0.002 0.000 0.232 343 S C 1.914 176.473 174.600 -0.068 0.000 1.025 343 S CA 1.200 59.482 58.200 0.136 0.000 0.993 343 S CB -0.395 62.917 63.200 0.186 0.000 0.808 343 S HN 0.272 nan 8.310 nan 0.000 0.478 344 L N 1.877 123.033 121.223 -0.112 0.000 2.042 344 L HA -0.090 4.251 4.340 0.002 0.000 0.210 344 L C 2.336 179.066 176.870 -0.233 0.000 1.076 344 L CA 2.014 56.739 54.840 -0.191 0.000 0.749 344 L CB -1.107 40.736 42.059 -0.360 0.000 0.893 344 L HN 0.253 nan 8.230 nan 0.000 0.432 345 A N -0.920 121.649 122.820 -0.419 0.000 1.873 345 A HA -0.234 4.087 4.320 0.002 0.000 0.215 345 A C 2.270 179.881 177.584 0.045 0.000 1.186 345 A CA 2.063 53.858 52.037 -0.404 0.000 0.616 345 A CB -0.557 18.106 19.000 -0.561 0.000 0.823 345 A HN 0.508 nan 8.150 nan 0.000 0.442 346 M N -0.243 119.358 119.600 0.002 0.000 2.073 346 M HA -0.249 4.232 4.480 0.002 0.000 0.258 346 M C 2.488 178.811 176.300 0.039 0.000 1.070 346 M CA 2.511 57.826 55.300 0.023 0.000 1.103 346 M CB -0.637 31.934 32.600 -0.048 0.000 1.321 346 M HN 0.723 nan 8.290 nan 0.000 0.405 347 M N -1.624 117.986 119.600 0.015 0.000 2.296 347 M HA -0.079 4.402 4.480 0.002 0.000 0.265 347 M C 1.562 177.917 176.300 0.093 0.000 1.064 347 M CA 1.649 56.980 55.300 0.051 0.000 1.109 347 M CB -0.949 31.679 32.600 0.047 0.000 1.396 347 M HN 0.046 nan 8.290 nan 0.000 0.430 348 T N 0.131 114.741 114.554 0.093 0.000 2.812 348 T HA -0.077 4.274 4.350 0.002 0.000 0.264 348 T C 1.777 176.466 174.700 -0.019 0.000 1.042 348 T CA 1.418 63.559 62.100 0.067 0.000 1.140 348 T CB -0.526 68.437 68.868 0.159 0.000 0.870 348 T HN 0.536 nan 8.240 nan 0.000 0.445 349 H N 0.324 119.428 119.070 0.058 0.000 2.389 349 H HA 0.034 4.591 4.556 0.002 0.000 0.299 349 H C 2.458 177.747 175.328 -0.065 0.000 1.081 349 H CA 1.001 57.049 56.048 0.001 0.000 1.345 349 H CB -0.348 29.413 29.762 -0.002 0.000 1.393 349 H HN 0.174 nan 8.280 nan 0.000 0.520 350 V N 1.209 121.152 119.914 0.048 0.000 2.237 350 V HA -0.259 3.862 4.120 0.002 0.000 0.245 350 V C 2.863 178.851 176.094 -0.177 0.000 1.046 350 V CA 1.730 63.998 62.300 -0.053 0.000 1.007 350 V CB -1.019 30.814 31.823 0.016 0.000 0.638 350 V HN 0.458 nan 8.190 nan 0.000 0.445 351 A N -0.108 122.668 122.820 -0.074 0.000 1.978 351 A HA -0.139 4.182 4.320 0.002 0.000 0.220 351 A C 2.396 179.848 177.584 -0.220 0.000 1.170 351 A CA 2.063 53.986 52.037 -0.190 0.000 0.636 351 A CB -0.798 18.297 19.000 0.159 0.000 0.810 351 A HN 0.617 nan 8.150 nan 0.000 0.448 352 A N -0.436 122.305 122.820 -0.132 0.000 1.978 352 A HA 0.156 4.477 4.320 0.002 0.000 0.220 352 A C 2.208 179.710 177.584 -0.137 0.000 1.170 352 A CA 1.932 53.897 52.037 -0.120 0.000 0.636 352 A CB -0.643 18.294 19.000 -0.104 0.000 0.810 352 A HN 1.143 nan 8.150 nan 0.000 0.448 353 A N -1.916 120.800 122.820 -0.173 0.000 2.275 353 A HA 0.327 4.649 4.320 0.002 0.000 0.212 353 A C 0.645 178.095 177.584 -0.223 0.000 1.201 353 A CA 0.048 51.992 52.037 -0.156 0.000 0.843 353 A CB -0.627 18.292 19.000 -0.134 0.000 0.873 353 A HN 0.443 nan 8.150 nan 0.000 0.492 354 C N 2.770 121.844 119.300 -0.377 0.000 2.415 354 C HA 0.459 4.920 4.460 0.002 0.000 0.369 354 C C -1.917 172.912 174.990 -0.268 0.000 1.279 354 C CA -1.251 57.484 59.018 -0.472 0.000 1.886 354 C CB 0.370 27.540 27.740 -0.950 0.000 2.468 354 C HN 0.449 nan 8.230 nan 0.000 0.553 355 P HA 0.476 nan 4.420 nan 0.000 0.276 355 P C 0.366 177.581 177.300 -0.142 0.000 1.244 355 P CA 0.913 63.909 63.100 -0.173 0.000 0.801 355 P CB 0.873 32.424 31.700 -0.248 0.000 1.006 356 G N 1.508 110.235 108.800 -0.122 0.000 2.593 356 G HA2 -0.151 3.810 3.960 0.002 0.000 0.237 356 G HA3 -0.151 3.810 3.960 0.002 0.000 0.237 356 G C -0.874 174.000 174.900 -0.043 0.000 1.312 356 G CA -0.537 44.517 45.100 -0.077 0.000 0.896 356 G HN 0.593 nan 8.290 nan 0.000 0.574 357 E N 0.683 120.875 120.200 -0.013 0.000 2.194 357 E HA 0.483 4.834 4.350 0.002 0.000 0.284 357 E C 0.789 177.415 176.600 0.044 0.000 1.035 357 E CA 0.012 56.419 56.400 0.012 0.000 0.836 357 E CB 1.133 30.844 29.700 0.018 0.000 1.070 357 E HN 0.799 nan 8.360 nan 0.000 0.401 358 I N -1.275 119.335 120.570 0.066 0.000 2.863 358 I HA 0.528 4.699 4.170 0.002 0.000 0.311 358 I C 0.318 176.504 176.117 0.115 0.000 1.026 358 I CA -0.891 60.496 61.300 0.145 0.000 1.077 358 I CB 2.080 40.227 38.000 0.245 0.000 1.262 358 I HN 0.115 nan 8.210 nan 0.000 0.461 359 T N 1.986 116.605 114.554 0.108 0.000 2.902 359 T HA 0.623 4.974 4.350 0.002 0.000 0.280 359 T C 0.162 174.902 174.700 0.066 0.000 0.992 359 T CA -0.252 61.887 62.100 0.065 0.000 1.015 359 T CB 0.963 69.840 68.868 0.015 0.000 1.044 359 T HN 0.875 nan 8.240 nan 0.000 0.520 360 A N 3.517 126.368 122.820 0.052 0.000 2.546 360 A HA 0.385 4.707 4.320 0.002 0.000 0.243 360 A C 0.659 178.243 177.584 -0.001 0.000 1.063 360 A CA -0.256 51.798 52.037 0.029 0.000 0.757 360 A CB -0.763 18.234 19.000 -0.005 0.000 0.991 360 A HN 0.892 nan 8.150 nan 0.000 0.503 361 I N -0.161 120.420 120.570 0.019 0.000 2.581 361 I HA 0.362 4.533 4.170 0.002 0.000 0.288 361 I C -0.584 175.507 176.117 -0.043 0.000 1.047 361 I CA -0.878 60.411 61.300 -0.018 0.000 1.374 361 I CB 0.560 38.595 38.000 0.058 0.000 1.423 361 I HN 0.428 nan 8.210 nan 0.000 0.549 362 D N 3.360 123.711 120.400 -0.081 0.000 2.414 362 D HA 0.279 4.920 4.640 0.002 0.000 0.242 362 D C -0.012 176.357 176.300 0.115 0.000 1.129 362 D CA 0.402 54.350 54.000 -0.086 0.000 0.885 362 D CB 1.170 41.916 40.800 -0.089 0.000 1.198 362 D HN 0.748 nan 8.370 nan 0.000 0.437 363 T N 0.454 115.143 114.554 0.224 0.000 2.923 363 T HA 0.267 4.618 4.350 0.002 0.000 0.311 363 T C -0.340 174.660 174.700 0.500 0.000 1.183 363 T CA -0.597 61.773 62.100 0.451 0.000 1.020 363 T CB 0.765 69.879 68.868 0.411 0.000 1.165 363 T HN 0.327 nan 8.240 nan 0.000 0.482 364 H N 2.198 121.548 119.070 0.467 0.000 2.517 364 H HA 0.276 4.833 4.556 0.002 0.000 0.282 364 H C 1.286 176.700 175.328 0.143 0.000 1.023 364 H CA -0.113 56.128 56.048 0.321 0.000 1.169 364 H CB 0.200 30.016 29.762 0.090 0.000 1.454 364 H HN 0.575 nan 8.280 nan 0.000 0.556 365 W N 1.888 123.208 121.300 0.033 0.000 2.350 365 W HA -0.211 4.450 4.660 0.002 0.000 0.289 365 W C 1.395 177.885 176.519 -0.047 0.000 1.215 365 W CA 1.638 58.947 57.345 -0.061 0.000 1.236 365 W CB -0.023 29.479 29.460 0.070 0.000 1.130 365 W HN 0.389 nan 8.180 nan 0.000 0.541 366 I N -2.378 118.044 120.570 -0.247 0.000 2.454 366 I HA -0.218 3.953 4.170 0.002 0.000 0.254 366 I C 1.786 177.803 176.117 -0.165 0.000 1.156 366 I CA 1.575 62.658 61.300 -0.360 0.000 1.433 366 I CB -1.281 36.309 38.000 -0.684 0.000 1.082 366 I HN -0.112 nan 8.210 nan 0.000 0.432 367 W N 0.932 122.263 121.300 0.052 0.000 2.658 367 W HA 0.048 4.709 4.660 0.002 0.000 0.263 367 W C 2.184 178.641 176.519 -0.104 0.000 1.274 367 W CA 0.010 57.347 57.345 -0.013 0.000 1.343 367 W CB -0.158 29.252 29.460 -0.082 0.000 1.106 367 W HN 0.125 nan 8.180 nan 0.000 0.615 368 Q N -0.140 119.536 119.800 -0.207 0.000 2.281 368 Q HA 0.028 4.369 4.340 0.002 0.000 0.215 368 Q C 0.075 175.682 176.000 -0.655 0.000 0.867 368 Q CA 0.274 55.837 55.803 -0.399 0.000 0.940 368 Q CB -0.078 28.313 28.738 -0.578 0.000 1.111 368 Q HN -0.087 nan 8.270 nan 0.000 0.513 369 D N -0.295 119.612 120.400 -0.822 0.000 2.533 369 D HA 0.205 4.846 4.640 0.002 0.000 0.236 369 D C 1.125 177.349 176.300 -0.128 0.000 1.137 369 D CA 1.818 55.435 54.000 -0.638 0.000 0.867 369 D CB 0.352 41.014 40.800 -0.230 0.000 1.170 369 D HN 0.352 nan 8.370 nan 0.000 0.474 370 G N 3.060 111.874 108.800 0.023 0.000 2.238 370 G HA2 -0.211 3.750 3.960 0.002 0.000 0.217 370 G HA3 -0.211 3.750 3.960 0.002 0.000 0.217 370 G C 0.265 175.253 174.900 0.148 0.000 0.996 370 G CA 0.093 45.259 45.100 0.110 0.000 0.632 370 G HN 0.581 nan 8.290 nan 0.000 0.503 371 Q N -0.004 119.885 119.800 0.148 0.000 2.241 371 Q HA 0.804 5.146 4.340 0.002 0.000 0.262 371 Q C 0.269 176.548 176.000 0.465 0.000 1.014 371 Q CA -0.743 55.232 55.803 0.287 0.000 0.885 371 Q CB 1.627 30.555 28.738 0.317 0.000 1.311 371 Q HN 0.672 nan 8.270 nan 0.000 0.461 372 R N -0.034 120.760 120.500 0.490 0.000 2.739 372 R HA 0.350 4.692 4.340 0.002 0.000 0.266 372 R C -0.681 175.732 176.300 0.190 0.000 1.044 372 R CA -0.581 55.795 56.100 0.460 0.000 0.885 372 R CB 0.210 30.724 30.300 0.356 0.000 1.260 372 R HN 0.801 nan 8.270 nan 0.000 0.477 373 I N -2.250 118.360 120.570 0.068 0.000 4.338 373 I HA 0.254 4.425 4.170 0.002 0.000 0.329 373 I C 0.057 176.162 176.117 -0.020 0.000 1.378 373 I CA -0.276 60.963 61.300 -0.102 0.000 1.170 373 I CB 1.338 39.116 38.000 -0.369 0.000 1.206 373 I HN 0.695 nan 8.210 nan 0.000 0.432 374 T N -2.059 112.524 114.554 0.047 0.000 2.948 374 T HA 0.479 4.830 4.350 0.002 0.000 0.285 374 T C 0.873 175.618 174.700 0.074 0.000 1.019 374 T CA -0.627 61.499 62.100 0.043 0.000 1.013 374 T CB 2.344 71.226 68.868 0.023 0.000 1.117 374 T HN 0.127 nan 8.240 nan 0.000 0.533 375 R N 0.177 120.718 120.500 0.068 0.000 2.115 375 R HA 0.064 4.406 4.340 0.002 0.000 0.230 375 R C 0.317 176.678 176.300 0.102 0.000 1.111 375 R CA 1.085 57.232 56.100 0.078 0.000 0.976 375 R CB 0.036 30.375 30.300 0.065 0.000 0.870 375 R HN 0.707 nan 8.270 nan 0.000 0.445 376 E N 0.467 120.736 120.200 0.115 0.000 2.761 376 E HA 0.234 4.585 4.350 0.002 0.000 0.266 376 E C -2.576 174.127 176.600 0.171 0.000 1.097 376 E CA -1.766 54.719 56.400 0.142 0.000 0.773 376 E CB 1.838 31.617 29.700 0.133 0.000 1.453 376 E HN -0.003 nan 8.360 nan 0.000 0.388 377 P HA -0.069 nan 4.420 nan 0.000 0.265 377 P C -0.329 177.090 177.300 0.199 0.000 1.187 377 P CA 0.155 63.318 63.100 0.105 0.000 0.766 377 P CB 0.276 32.111 31.700 0.226 0.000 0.820 378 F N 1.430 121.308 119.950 -0.120 0.000 2.589 378 F HA 0.062 4.591 4.527 0.002 0.000 0.352 378 F C 1.390 177.146 175.800 -0.073 0.000 1.168 378 F CA 0.280 58.222 58.000 -0.097 0.000 1.353 378 F CB -0.329 38.590 39.000 -0.134 0.000 1.116 378 F HN 0.289 nan 8.300 nan 0.000 0.608 379 Q N 2.304 122.196 119.800 0.153 0.000 2.309 379 Q HA 0.507 4.848 4.340 0.002 0.000 0.264 379 Q C -0.838 175.220 176.000 0.097 0.000 1.008 379 Q CA -0.741 55.146 55.803 0.141 0.000 0.853 379 Q CB 2.585 31.383 28.738 0.100 0.000 1.314 379 Q HN 0.444 nan 8.270 nan 0.000 0.448 380 I N 3.035 123.699 120.570 0.155 0.000 2.304 380 I HA 0.351 4.522 4.170 0.002 0.000 0.291 380 I C -0.175 175.942 176.117 -0.001 0.000 1.018 380 I CA -0.133 61.209 61.300 0.071 0.000 1.260 380 I CB 0.534 38.572 38.000 0.063 0.000 1.390 380 I HN 0.344 nan 8.210 nan 0.000 0.475 381 R N 4.938 125.393 120.500 -0.075 0.000 2.574 381 R HA 0.284 4.625 4.340 0.002 0.000 0.288 381 R C -0.916 175.296 176.300 -0.147 0.000 1.004 381 R CA -0.907 55.121 56.100 -0.121 0.000 0.895 381 R CB 1.677 31.926 30.300 -0.086 0.000 1.191 381 R HN 0.541 nan 8.270 nan 0.000 0.444 382 D N 1.594 121.878 120.400 -0.194 0.000 2.751 382 D HA -0.181 4.460 4.640 0.002 0.000 0.233 382 D C 0.841 177.046 176.300 -0.159 0.000 1.149 382 D CA 1.991 55.889 54.000 -0.170 0.000 0.682 382 D CB -1.005 39.733 40.800 -0.103 0.000 1.068 382 D HN 1.089 nan 8.370 nan 0.000 0.429 383 G N -0.814 107.833 108.800 -0.255 0.000 2.155 383 G HA2 -0.370 3.591 3.960 0.002 0.000 0.257 383 G HA3 -0.370 3.591 3.960 0.002 0.000 0.257 383 G C 0.218 175.086 174.900 -0.054 0.000 0.983 383 G CA 0.976 45.966 45.100 -0.184 0.000 0.676 383 G HN 0.551 nan 8.290 nan 0.000 0.528 384 K N -0.895 119.463 120.400 -0.070 0.000 2.435 384 K HA 0.760 5.081 4.320 0.002 0.000 0.251 384 K C -0.434 176.149 176.600 -0.027 0.000 0.954 384 K CA -1.012 55.258 56.287 -0.028 0.000 0.820 384 K CB 2.119 34.596 32.500 -0.038 0.000 1.292 384 K HN 0.072 nan 8.250 nan 0.000 0.436 385 L N 1.101 122.317 121.223 -0.012 0.000 2.325 385 L HA 0.390 4.732 4.340 0.002 0.000 0.278 385 L C -0.133 176.678 176.870 -0.098 0.000 1.023 385 L CA -0.636 54.187 54.840 -0.029 0.000 0.811 385 L CB 1.945 44.026 42.059 0.038 0.000 1.249 385 L HN 0.581 nan 8.230 nan 0.000 0.431 386 T N 1.773 116.215 114.554 -0.186 0.000 2.806 386 T HA 0.324 4.675 4.350 0.002 0.000 0.290 386 T C -0.085 174.412 174.700 -0.337 0.000 0.966 386 T CA -0.454 61.507 62.100 -0.231 0.000 1.060 386 T CB 1.332 70.056 68.868 -0.241 0.000 0.927 386 T HN 0.192 nan 8.240 nan 0.000 0.485 387 V N 6.970 126.729 119.914 -0.258 0.000 2.389 387 V HA 0.227 4.348 4.120 0.002 0.000 0.264 387 V C -1.900 174.031 176.094 -0.271 0.000 1.049 387 V CA -1.790 60.328 62.300 -0.303 0.000 0.932 387 V CB 0.173 31.864 31.823 -0.220 0.000 1.011 387 V HN 0.733 nan 8.190 nan 0.000 0.475 388 P HA 0.206 nan 4.420 nan 0.000 0.270 388 P C 0.179 177.460 177.300 -0.031 0.000 1.223 388 P CA -0.190 62.818 63.100 -0.153 0.000 0.785 388 P CB 0.736 32.405 31.700 -0.052 0.000 0.923 389 K N -0.552 119.840 120.400 -0.013 0.000 2.387 389 K HA 0.118 4.439 4.320 0.002 0.000 0.203 389 K C 0.564 177.184 176.600 0.033 0.000 1.030 389 K CA 0.069 56.364 56.287 0.014 0.000 1.099 389 K CB 0.165 32.658 32.500 -0.011 0.000 0.863 389 K HN 0.581 nan 8.250 nan 0.000 0.529 390 T N 0.346 114.929 114.554 0.048 0.000 2.754 390 T HA 0.246 4.597 4.350 0.002 0.000 0.286 390 T C -2.593 172.147 174.700 0.067 0.000 0.997 390 T CA -1.679 60.453 62.100 0.052 0.000 0.982 390 T CB 0.760 69.664 68.868 0.060 0.000 1.027 390 T HN -0.212 nan 8.240 nan 0.000 0.529 391 P HA 0.478 nan 4.420 nan 0.000 0.277 391 P C 0.973 178.296 177.300 0.037 0.000 1.240 391 P CA 0.726 63.847 63.100 0.035 0.000 0.798 391 P CB 0.292 32.008 31.700 0.027 0.000 0.979 392 G N 0.942 109.747 108.800 0.008 0.000 2.552 392 G HA2 -0.301 3.660 3.960 0.002 0.000 0.265 392 G HA3 -0.301 3.660 3.960 0.002 0.000 0.265 392 G C 0.697 175.535 174.900 -0.104 0.000 1.234 392 G CA 0.084 45.173 45.100 -0.017 0.000 0.944 392 G HN 0.479 nan 8.290 nan 0.000 0.568 393 L N 1.862 123.034 121.223 -0.086 0.000 2.376 393 L HA 0.301 4.642 4.340 0.002 0.000 0.219 393 L C 2.397 179.410 176.870 0.239 0.000 1.133 393 L CA 1.273 56.052 54.840 -0.102 0.000 0.816 393 L CB -0.546 41.491 42.059 -0.036 0.000 0.933 393 L HN 2.132 nan 8.230 nan 0.000 0.449 394 G N 1.257 110.172 108.800 0.192 0.000 2.160 394 G HA2 -0.260 3.701 3.960 0.002 0.000 0.244 394 G HA3 -0.260 3.701 3.960 0.002 0.000 0.244 394 G C 0.155 175.220 174.900 0.275 0.000 1.022 394 G CA 0.493 45.749 45.100 0.261 0.000 0.741 394 G HN 0.447 nan 8.290 nan 0.000 0.508 395 I N -3.701 116.966 120.570 0.161 0.000 3.002 395 I HA 0.982 5.153 4.170 0.002 0.000 0.310 395 I C -0.746 175.413 176.117 0.070 0.000 1.087 395 I CA -1.641 59.725 61.300 0.109 0.000 1.017 395 I CB 2.415 40.420 38.000 0.008 0.000 1.226 395 I HN -0.025 nan 8.210 nan 0.000 0.443 396 E N 2.848 123.083 120.200 0.059 0.000 2.220 396 E HA 0.415 4.766 4.350 0.002 0.000 0.256 396 E C -1.386 175.232 176.600 0.030 0.000 0.881 396 E CA -0.707 55.720 56.400 0.045 0.000 0.766 396 E CB 1.624 31.355 29.700 0.052 0.000 1.187 396 E HN 0.653 nan 8.360 nan 0.000 0.419 397 L N 3.881 125.115 121.223 0.017 0.000 2.490 397 L HA 0.208 4.549 4.340 0.002 0.000 0.274 397 L C -0.366 176.507 176.870 0.006 0.000 1.201 397 L CA 0.720 55.561 54.840 0.003 0.000 0.869 397 L CB 0.629 42.683 42.059 -0.007 0.000 1.123 397 L HN 0.530 nan 8.230 nan 0.000 0.484 398 D N 3.823 124.224 120.400 0.001 0.000 2.443 398 D HA 0.076 4.717 4.640 0.002 0.000 0.221 398 D C 0.355 176.650 176.300 -0.009 0.000 1.097 398 D CA -0.185 53.819 54.000 0.007 0.000 0.865 398 D CB 0.698 41.511 40.800 0.022 0.000 1.034 398 D HN 0.622 nan 8.370 nan 0.000 0.511 399 D N 2.506 122.901 120.400 -0.007 0.000 2.144 399 D HA -0.163 4.478 4.640 0.002 0.000 0.199 399 D C 0.838 177.130 176.300 -0.013 0.000 0.984 399 D CA 0.939 54.929 54.000 -0.016 0.000 0.834 399 D CB 0.483 41.276 40.800 -0.012 0.000 0.955 399 D HN 0.515 nan 8.370 nan 0.000 0.465 400 D N 0.803 121.202 120.400 -0.001 0.000 2.117 400 D HA -0.105 4.537 4.640 0.002 0.000 0.197 400 D C 2.066 178.368 176.300 0.003 0.000 0.987 400 D CA 0.770 54.773 54.000 0.005 0.000 0.829 400 D CB -0.001 40.807 40.800 0.013 0.000 0.961 400 D HN 0.095 nan 8.370 nan 0.000 0.460 401 K N 0.386 120.784 120.400 -0.002 0.000 2.097 401 K HA -0.060 4.262 4.320 0.002 0.000 0.205 401 K C 2.156 178.722 176.600 -0.058 0.000 1.050 401 K CA 0.124 56.404 56.287 -0.011 0.000 0.938 401 K CB -0.558 31.943 32.500 0.002 0.000 0.718 401 K HN 0.149 nan 8.250 nan 0.000 0.442 402 L N 1.029 122.208 121.223 -0.074 0.000 2.017 402 L HA -0.133 4.208 4.340 0.002 0.000 0.208 402 L C 2.184 179.030 176.870 -0.040 0.000 1.073 402 L CA 1.574 56.351 54.840 -0.105 0.000 0.745 402 L CB -0.343 41.658 42.059 -0.096 0.000 0.894 402 L HN 0.072 nan 8.230 nan 0.000 0.432 403 M N -0.772 118.823 119.600 -0.008 0.000 2.229 403 M HA -0.183 4.299 4.480 0.002 0.000 0.264 403 M C 2.198 178.535 176.300 0.062 0.000 1.063 403 M CA 1.447 56.774 55.300 0.045 0.000 1.114 403 M CB -1.116 31.502 32.600 0.030 0.000 1.387 403 M HN 0.457 nan 8.290 nan 0.000 0.420 404 E N 0.221 120.436 120.200 0.026 0.000 2.051 404 E HA -0.155 4.196 4.350 0.002 0.000 0.192 404 E C 1.955 178.570 176.600 0.026 0.000 0.991 404 E CA 1.451 57.865 56.400 0.023 0.000 0.799 404 E CB 0.078 29.791 29.700 0.021 0.000 0.748 404 E HN 0.421 nan 8.360 nan 0.000 0.449 405 A N 0.181 123.007 122.820 0.009 0.000 1.972 405 A HA -0.217 4.104 4.320 0.002 0.000 0.219 405 A C 1.955 179.576 177.584 0.062 0.000 1.169 405 A CA 1.848 53.894 52.037 0.016 0.000 0.635 405 A CB -0.848 18.077 19.000 -0.124 0.000 0.810 405 A HN 0.490 nan 8.150 nan 0.000 0.446 406 H N -0.460 118.592 119.070 -0.031 0.000 2.357 406 H HA -0.078 4.479 4.556 0.002 0.000 0.301 406 H C 1.947 177.306 175.328 0.051 0.000 1.082 406 H CA 1.960 58.008 56.048 0.000 0.000 1.342 406 H CB -0.056 29.689 29.762 -0.029 0.000 1.389 406 H HN 0.416 nan 8.280 nan 0.000 0.511 407 E N -0.507 119.662 120.200 -0.052 0.000 2.110 407 E HA -0.107 4.244 4.350 0.002 0.000 0.193 407 E C 2.234 178.763 176.600 -0.118 0.000 0.988 407 E CA 1.666 57.996 56.400 -0.117 0.000 0.804 407 E CB -0.425 29.251 29.700 -0.040 0.000 0.745 407 E HN 0.525 nan 8.360 nan 0.000 0.458 408 T N -0.195 114.320 114.554 -0.065 0.000 2.684 408 T HA -0.210 4.142 4.350 0.002 0.000 0.267 408 T C 1.531 176.154 174.700 -0.128 0.000 1.036 408 T CA 1.544 63.595 62.100 -0.082 0.000 1.148 408 T CB -0.678 68.174 68.868 -0.027 0.000 0.863 408 T HN 0.334 nan 8.240 nan 0.000 0.436 409 Y N 2.136 122.318 120.300 -0.196 0.000 2.114 409 Y HA -0.203 4.348 4.550 0.002 0.000 0.282 409 Y C 2.208 177.953 175.900 -0.260 0.000 1.165 409 Y CA 1.523 59.493 58.100 -0.216 0.000 1.148 409 Y CB -0.201 38.169 38.460 -0.150 0.000 0.972 409 Y HN 0.091 nan 8.280 nan 0.000 0.504 410 K N -0.176 120.077 120.400 -0.244 0.000 2.280 410 K HA -0.121 4.201 4.320 0.002 0.000 0.202 410 K C 2.067 178.481 176.600 -0.310 0.000 1.047 410 K CA 1.241 57.348 56.287 -0.300 0.000 0.942 410 K CB -0.124 32.224 32.500 -0.254 0.000 0.739 410 K HN 0.355 nan 8.250 nan 0.000 0.457 411 R N 0.542 120.867 120.500 -0.292 0.000 2.193 411 R HA 0.069 4.410 4.340 0.002 0.000 0.213 411 R C 0.501 176.579 176.300 -0.370 0.000 1.055 411 R CA 0.274 56.208 56.100 -0.276 0.000 0.995 411 R CB -0.151 30.015 30.300 -0.225 0.000 0.893 411 R HN 0.116 nan 8.270 nan 0.000 0.459 412 L N 1.408 122.329 121.223 -0.502 0.000 2.439 412 L HA 0.013 4.354 4.340 0.002 0.000 0.269 412 L C 0.729 177.294 176.870 -0.508 0.000 1.179 412 L CA -0.103 54.353 54.840 -0.640 0.000 0.828 412 L CB 0.609 42.180 42.059 -0.814 0.000 1.106 412 L HN -0.049 nan 8.230 nan 0.000 0.467 413 D N 0.932 121.069 120.400 -0.438 0.000 2.340 413 D HA 0.070 4.711 4.640 0.002 0.000 0.220 413 D C 0.073 176.231 176.300 -0.237 0.000 1.039 413 D CA 0.439 54.269 54.000 -0.283 0.000 0.866 413 D CB 0.309 40.990 40.800 -0.198 0.000 0.913 413 D HN 0.274 nan 8.370 nan 0.000 0.523 414 V N -2.494 117.239 119.914 -0.303 0.000 3.001 414 V HA 0.674 4.795 4.120 0.002 0.000 0.314 414 V C 0.826 176.800 176.094 -0.201 0.000 1.099 414 V CA -0.638 61.558 62.300 -0.174 0.000 0.989 414 V CB 1.839 33.625 31.823 -0.061 0.000 1.040 414 V HN -0.048 nan 8.190 nan 0.000 0.434 415 T N -1.792 112.731 114.554 -0.050 0.000 3.058 415 T HA 0.349 4.700 4.350 0.002 0.000 0.278 415 T C 0.213 174.993 174.700 0.133 0.000 0.974 415 T CA 0.492 62.629 62.100 0.062 0.000 0.893 415 T CB -0.206 68.714 68.868 0.087 0.000 1.138 415 T HN 1.218 nan 8.240 nan 0.000 0.529 416 Q N 0.181 120.035 119.800 0.090 0.000 2.534 416 Q HA 0.490 4.832 4.340 0.002 0.000 0.290 416 Q C -1.110 174.932 176.000 0.069 0.000 0.991 416 Q CA -1.258 54.597 55.803 0.086 0.000 0.783 416 Q CB 1.612 30.402 28.738 0.088 0.000 1.470 416 Q HN 0.162 nan 8.270 nan 0.000 0.406 417 R N 1.306 121.807 120.500 0.002 0.000 2.570 417 R HA 0.088 4.429 4.340 0.002 0.000 0.277 417 R C -1.080 175.219 176.300 -0.001 0.000 1.039 417 R CA 0.439 56.482 56.100 -0.096 0.000 1.065 417 R CB 0.295 30.338 30.300 -0.428 0.000 0.964 417 R HN 0.713 nan 8.270 nan 0.000 0.428 418 N N 2.874 121.582 118.700 0.014 0.000 2.581 418 N HA 0.115 4.856 4.740 0.002 0.000 0.279 418 N C -1.243 174.302 175.510 0.059 0.000 1.124 418 N CA -0.564 52.538 53.050 0.085 0.000 0.833 418 N CB 1.565 40.122 38.487 0.115 0.000 1.338 418 N HN 0.515 nan 8.380 nan 0.000 0.533 419 D N 1.729 122.183 120.400 0.090 0.000 2.355 419 D HA 0.143 4.784 4.640 0.002 0.000 0.218 419 D C 1.500 177.868 176.300 0.114 0.000 1.004 419 D CA 0.523 54.572 54.000 0.082 0.000 0.880 419 D CB 0.337 41.220 40.800 0.138 0.000 0.911 419 D HN 0.646 nan 8.370 nan 0.000 0.528 420 A N 0.447 123.396 122.820 0.216 0.000 2.016 420 A HA -0.050 4.271 4.320 0.002 0.000 0.217 420 A C 1.995 179.695 177.584 0.194 0.000 1.162 420 A CA 0.488 52.721 52.037 0.327 0.000 0.662 420 A CB -0.326 18.940 19.000 0.443 0.000 0.812 420 A HN 0.132 nan 8.150 nan 0.000 0.450 421 M N 0.429 120.109 119.600 0.133 0.000 2.065 421 M HA -0.174 4.308 4.480 0.002 0.000 0.259 421 M C 2.224 178.595 176.300 0.119 0.000 1.071 421 M CA 2.219 57.585 55.300 0.110 0.000 1.109 421 M CB -0.873 31.790 32.600 0.106 0.000 1.313 421 M HN 0.406 nan 8.290 nan 0.000 0.408 422 A N 0.213 123.081 122.820 0.079 0.000 2.067 422 A HA -0.144 4.177 4.320 0.002 0.000 0.219 422 A C 1.940 179.647 177.584 0.206 0.000 1.158 422 A CA 1.318 53.424 52.037 0.115 0.000 0.661 422 A CB -0.563 18.370 19.000 -0.112 0.000 0.801 422 A HN 0.585 nan 8.150 nan 0.000 0.452 423 M N -0.360 119.257 119.600 0.029 0.000 2.296 423 M HA -0.109 4.372 4.480 0.002 0.000 0.265 423 M C 1.927 178.230 176.300 0.006 0.000 1.064 423 M CA 0.985 56.195 55.300 -0.151 0.000 1.109 423 M CB -1.113 31.030 32.600 -0.762 0.000 1.396 423 M HN 0.426 nan 8.290 nan 0.000 0.430 424 Q N -0.618 119.212 119.800 0.050 0.000 2.170 424 Q HA -0.153 4.188 4.340 0.002 0.000 0.203 424 Q C 1.891 177.827 176.000 -0.107 0.000 0.976 424 Q CA 1.567 57.353 55.803 -0.029 0.000 0.858 424 Q CB -0.833 27.826 28.738 -0.132 0.000 0.907 424 Q HN 0.570 nan 8.270 nan 0.000 0.433 425 Y N 0.308 120.640 120.300 0.054 0.000 2.293 425 Y HA -0.109 4.442 4.550 0.002 0.000 0.291 425 Y C 2.239 178.179 175.900 0.067 0.000 1.137 425 Y CA 0.763 58.900 58.100 0.062 0.000 1.202 425 Y CB -0.170 38.331 38.460 0.067 0.000 0.990 425 Y HN 0.016 nan 8.280 nan 0.000 0.537 426 L N -1.033 120.311 121.223 0.202 0.000 2.168 426 L HA 0.099 4.440 4.340 0.002 0.000 0.203 426 L C 0.195 177.101 176.870 0.061 0.000 1.078 426 L CA 0.779 55.679 54.840 0.100 0.000 0.780 426 L CB 0.125 42.197 42.059 0.022 0.000 0.939 426 L HN 0.016 nan 8.230 nan 0.000 0.451 427 I N 0.434 121.042 120.570 0.062 0.000 2.542 427 I HA 0.256 4.427 4.170 0.002 0.000 0.278 427 I C -2.508 173.680 176.117 0.117 0.000 1.069 427 I CA -1.751 59.608 61.300 0.098 0.000 1.100 427 I CB 1.950 40.050 38.000 0.167 0.000 1.204 427 I HN -0.246 nan 8.210 nan 0.000 0.470 428 P HA 0.127 nan 4.420 nan 0.000 0.267 428 P C 0.893 178.238 177.300 0.076 0.000 1.209 428 P CA 0.652 63.780 63.100 0.046 0.000 0.763 428 P CB 0.674 32.386 31.700 0.019 0.000 0.816 429 G N 1.873 110.726 108.800 0.087 0.000 2.143 429 G HA2 -0.251 3.710 3.960 0.002 0.000 0.249 429 G HA3 -0.251 3.710 3.960 0.002 0.000 0.249 429 G C -0.071 174.896 174.900 0.111 0.000 0.981 429 G CA -0.512 44.637 45.100 0.083 0.000 0.665 429 G HN 0.537 nan 8.290 nan 0.000 0.528 430 W N 1.341 122.627 121.300 -0.023 0.000 2.293 430 W HA 0.470 5.132 4.660 0.002 0.000 0.342 430 W C 0.468 176.996 176.519 0.014 0.000 1.274 430 W CA 0.854 58.178 57.345 -0.035 0.000 1.290 430 W CB 0.489 29.944 29.460 -0.008 0.000 1.176 430 W HN 0.292 nan 8.180 nan 0.000 0.570 431 E N 5.980 125.719 120.200 -0.768 0.000 2.272 431 E HA 0.190 4.542 4.350 0.002 0.000 0.269 431 E C -1.291 174.627 176.600 -1.136 0.000 0.877 431 E CA -1.166 54.834 56.400 -0.666 0.000 0.755 431 E CB 0.863 30.364 29.700 -0.333 0.000 1.192 431 E HN 0.304 nan 8.360 nan 0.000 0.422 432 F N 3.830 123.189 119.950 -0.985 0.000 2.608 432 F HA 0.119 4.647 4.527 0.002 0.000 0.380 432 F C -0.289 175.325 175.800 -0.310 0.000 1.083 432 F CA 0.412 58.063 58.000 -0.582 0.000 1.266 432 F CB 0.607 39.553 39.000 -0.090 0.000 1.076 432 F HN 0.330 nan 8.300 nan 0.000 0.574 433 D N 8.317 128.119 120.400 -0.996 0.000 2.620 433 D HA 0.289 4.930 4.640 0.002 0.000 0.252 433 D C -2.137 173.455 176.300 -1.180 0.000 1.207 433 D CA -2.194 51.205 54.000 -1.001 0.000 0.884 433 D CB 2.221 42.515 40.800 -0.844 0.000 1.262 433 D HN 0.254 nan 8.370 nan 0.000 0.552 434 P HA -0.046 nan 4.420 nan 0.000 0.230 434 P C 0.373 177.480 177.300 -0.321 0.000 1.158 434 P CA 0.529 63.244 63.100 -0.642 0.000 0.769 434 P CB 0.457 31.969 31.700 -0.313 0.000 0.807 435 K N -0.223 119.979 120.400 -0.329 0.000 2.537 435 K HA 0.253 4.574 4.320 0.002 0.000 0.206 435 K C 0.304 176.803 176.600 -0.168 0.000 1.041 435 K CA -0.307 55.869 56.287 -0.184 0.000 1.090 435 K CB 0.937 33.352 32.500 -0.141 0.000 0.833 435 K HN 0.028 nan 8.250 nan 0.000 0.493 436 R N 1.087 121.419 120.500 -0.279 0.000 2.510 436 R HA 0.316 4.657 4.340 0.002 0.000 0.287 436 R C -3.013 173.216 176.300 -0.119 0.000 1.084 436 R CA -1.753 54.208 56.100 -0.231 0.000 0.934 436 R CB 1.359 31.393 30.300 -0.444 0.000 1.201 436 R HN -0.163 nan 8.270 nan 0.000 0.431 437 P HA -0.009 nan 4.420 nan 0.000 0.266 437 P C -0.061 177.490 177.300 0.417 0.000 1.193 437 P CA 0.402 63.649 63.100 0.245 0.000 0.770 437 P CB 0.842 32.704 31.700 0.270 0.000 0.836 438 A N 3.590 126.683 122.820 0.454 0.000 1.903 438 A HA -0.196 4.125 4.320 0.002 0.000 0.219 438 A C 1.778 179.679 177.584 0.527 0.000 1.191 438 A CA 1.837 54.275 52.037 0.667 0.000 0.638 438 A CB -1.394 17.833 19.000 0.378 0.000 0.823 438 A HN 0.584 nan 8.150 nan 0.000 0.451 439 L N -0.362 121.028 121.223 0.277 0.000 2.567 439 L HA 0.109 4.450 4.340 0.002 0.000 0.225 439 L C -0.065 176.905 176.870 0.167 0.000 1.119 439 L CA -0.399 54.538 54.840 0.162 0.000 0.871 439 L CB 0.251 42.348 42.059 0.063 0.000 1.036 439 L HN 0.077 nan 8.230 nan 0.000 0.459 440 V N 0.979 121.039 119.914 0.242 0.000 2.555 440 V HA -0.004 4.117 4.120 0.002 0.000 0.286 440 V C 0.523 176.744 176.094 0.212 0.000 1.044 440 V CA -0.315 62.107 62.300 0.203 0.000 1.026 440 V CB 1.267 33.212 31.823 0.203 0.000 0.981 440 V HN 0.221 nan 8.190 nan 0.000 0.480 441 E N 3.292 123.571 120.200 0.131 0.000 2.316 441 E HA 0.478 4.830 4.350 0.002 0.000 0.275 441 E C 0.540 177.228 176.600 0.145 0.000 1.029 441 E CA 0.558 57.020 56.400 0.104 0.000 0.871 441 E CB 0.766 30.507 29.700 0.069 0.000 1.022 441 E HN 1.006 nan 8.360 nan 0.000 0.418 442 G N 3.770 112.673 108.800 0.171 0.000 2.565 442 G HA2 -0.121 3.841 3.960 0.002 0.000 0.156 442 G HA3 -0.121 3.841 3.960 0.002 0.000 0.156 442 G C -1.166 173.855 174.900 0.201 0.000 1.074 442 G CA -0.766 44.429 45.100 0.159 0.000 0.804 442 G HN 0.565 nan 8.290 nan 0.000 0.496 443 H N 0.058 119.077 119.070 -0.085 0.000 2.527 443 H HA 0.503 5.060 4.556 0.002 0.000 0.321 443 H C 0.627 175.854 175.328 -0.168 0.000 1.087 443 H CA -0.497 55.448 56.048 -0.172 0.000 1.337 443 H CB 0.899 30.462 29.762 -0.331 0.000 1.440 443 H HN 0.496 nan 8.280 nan 0.000 0.490 444 H N 2.028 121.023 119.070 -0.125 0.000 3.001 444 H HA -0.004 4.553 4.556 0.002 0.000 0.334 444 H C -0.403 174.878 175.328 -0.079 0.000 1.034 444 H CA 0.188 56.208 56.048 -0.047 0.000 1.420 444 H CB 0.111 29.836 29.762 -0.061 0.000 1.405 444 H HN 0.616 nan 8.280 nan 0.000 0.593 445 H N 3.785 122.526 119.070 -0.548 0.000 2.782 445 H HA 0.199 4.756 4.556 0.002 0.000 0.285 445 H C -0.052 174.927 175.328 -0.583 0.000 1.093 445 H CA -0.083 55.719 56.048 -0.411 0.000 1.410 445 H CB -0.018 29.598 29.762 -0.243 0.000 1.439 445 H HN 0.668 nan 8.280 nan 0.000 0.469 446 H N 0.000 118.882 119.070 -0.313 0.000 2.539 446 H HA 0.000 4.557 4.556 0.002 0.000 0.296 446 H CA 0.000 55.948 56.048 -0.167 0.000 1.023 446 H CB 0.000 29.738 29.762 -0.040 0.000 1.292 446 H HN 0.000 nan 8.280 nan 0.000 0.496