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 1vlf_1_N DATA FIRST_RESID 1 DATA SEQUENCE MEQYYMVIDV AKCQDCNNCF MGCMDEHELN EWPGYTASMQ RGHRWMNIER DATA SEQUENCE RERGTYPRND INYRPTPCMH CENAPCVAKG NGAVYQREDG IVLIDPEKAK DATA SEQUENCE GKKELLDTCP YGVMYWNEEE NVAQKCTMCA HLLDDESWAP KMPRCAHNCG DATA SEQUENCE SFVYEFLKTT PEAMAKKVEE EGLEVIKPEL GTKPRVYYKN LYRFEKNYVT DATA SEQUENCE AGILVQGDCF EGAKVVLKSG GKEVASAETN FFGEFKFDAL DNGEYTVEID DATA SEQUENCE ADGKSYSDTV VIDDKSVDLG FIKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 E N 2.429 122.585 120.200 -0.072 0.000 2.338 2 E HA 0.310 4.659 4.350 -0.002 0.000 0.272 2 E C -0.996 175.484 176.600 -0.200 0.000 1.029 2 E CA 0.519 56.853 56.400 -0.110 0.000 0.872 2 E CB 1.041 30.657 29.700 -0.141 0.000 1.015 2 E HN 0.611 nan 8.360 nan 0.000 0.417 3 Q N 2.036 121.720 119.800 -0.194 0.000 2.399 3 Q HA 0.348 4.687 4.340 -0.002 0.000 0.276 3 Q C -1.131 174.548 176.000 -0.534 0.000 1.098 3 Q CA -0.922 54.665 55.803 -0.360 0.000 0.827 3 Q CB 1.692 30.228 28.738 -0.336 0.000 1.386 3 Q HN 0.560 nan 8.270 nan 0.000 0.443 4 Y N 0.467 120.493 120.300 -0.457 0.000 2.299 4 Y HA 0.366 4.915 4.550 -0.002 0.000 0.326 4 Y C -0.690 174.769 175.900 -0.735 0.000 1.164 4 Y CA -0.069 57.734 58.100 -0.495 0.000 1.234 4 Y CB 0.800 39.079 38.460 -0.300 0.000 1.219 4 Y HN 0.469 nan 8.280 nan 0.000 0.497 5 Y N 2.051 122.259 120.300 -0.153 0.000 2.562 5 Y HA 0.511 5.060 4.550 -0.001 0.000 0.345 5 Y C -0.501 175.336 175.900 -0.105 0.000 1.045 5 Y CA -1.220 56.851 58.100 -0.049 0.000 1.028 5 Y CB 2.168 40.631 38.460 0.005 0.000 1.297 5 Y HN 0.456 nan 8.280 nan 0.000 0.463 6 M N 2.592 122.335 119.600 0.238 0.000 2.393 6 M HA 0.778 5.257 4.480 -0.002 0.000 0.299 6 M C -2.235 174.184 176.300 0.199 0.000 1.103 6 M CA -0.794 54.650 55.300 0.240 0.000 0.910 6 M CB 1.549 34.326 32.600 0.295 0.000 1.659 6 M HN 0.472 nan 8.290 nan 0.000 0.445 7 V N 6.082 126.095 119.914 0.164 0.000 2.487 7 V HA 0.535 4.654 4.120 -0.002 0.000 0.298 7 V C -0.589 175.518 176.094 0.021 0.000 1.028 7 V CA -0.537 61.810 62.300 0.078 0.000 0.860 7 V CB 1.758 33.621 31.823 0.067 0.000 0.991 7 V HN 0.771 nan 8.190 nan 0.000 0.427 8 I N 3.559 124.059 120.570 -0.117 0.000 2.389 8 I HA 0.371 4.540 4.170 -0.002 0.000 0.288 8 I C -0.570 175.534 176.117 -0.021 0.000 0.999 8 I CA -0.372 60.830 61.300 -0.164 0.000 1.129 8 I CB 1.828 39.679 38.000 -0.248 0.000 1.288 8 I HN 0.516 nan 8.210 nan 0.000 0.444 9 D N 6.283 126.664 120.400 -0.032 0.000 2.411 9 D HA 0.141 4.780 4.640 -0.002 0.000 0.225 9 D C 0.964 177.280 176.300 0.026 0.000 1.156 9 D CA -0.150 53.868 54.000 0.029 0.000 0.874 9 D CB 1.617 42.439 40.800 0.037 0.000 1.034 9 D HN 0.253 nan 8.370 nan 0.000 0.502 10 V N 4.164 124.110 119.914 0.054 0.000 2.392 10 V HA -0.271 3.848 4.120 -0.002 0.000 0.249 10 V C 2.431 178.531 176.094 0.010 0.000 1.059 10 V CA 2.180 64.494 62.300 0.023 0.000 1.051 10 V CB -0.611 31.204 31.823 -0.014 0.000 0.658 10 V HN 0.697 nan 8.190 nan 0.000 0.455 11 A N -0.806 122.007 122.820 -0.011 0.000 2.125 11 A HA -0.178 4.141 4.320 -0.002 0.000 0.219 11 A C 2.161 179.769 177.584 0.040 0.000 1.156 11 A CA 1.502 53.536 52.037 -0.005 0.000 0.671 11 A CB -0.306 18.693 19.000 -0.002 0.000 0.794 11 A HN 0.588 nan 8.150 nan 0.000 0.459 12 K N -1.743 118.688 120.400 0.052 0.000 2.353 12 K HA 0.138 4.457 4.320 -0.002 0.000 0.195 12 K C -0.058 176.593 176.600 0.085 0.000 1.031 12 K CA -0.287 56.045 56.287 0.076 0.000 1.079 12 K CB 0.104 32.656 32.500 0.087 0.000 0.857 12 K HN 0.374 nan 8.250 nan 0.000 0.535 13 C N 2.763 122.120 119.300 0.095 0.000 2.632 13 C HA 0.052 4.511 4.460 -0.002 0.000 0.415 13 C C 1.471 176.590 174.990 0.216 0.000 1.332 13 C CA -0.038 59.056 59.018 0.125 0.000 1.874 13 C CB -0.072 27.774 27.740 0.176 0.000 2.596 13 C HN 0.561 nan 8.230 nan 0.000 0.590 14 Q N 1.665 121.521 119.800 0.093 0.000 2.189 14 Q HA 0.206 4.546 4.340 -0.002 0.000 0.223 14 Q C 0.183 176.038 176.000 -0.242 0.000 0.828 14 Q CA 0.244 56.087 55.803 0.067 0.000 0.967 14 Q CB 0.095 28.869 28.738 0.060 0.000 1.139 14 Q HN 0.752 nan 8.270 nan 0.000 0.497 15 D N 0.205 120.367 120.400 -0.396 0.000 2.800 15 D HA -0.191 4.448 4.640 -0.002 0.000 0.232 15 D C 0.475 176.626 176.300 -0.247 0.000 1.137 15 D CA 0.970 54.643 54.000 -0.545 0.000 0.718 15 D CB -1.369 38.634 40.800 -1.327 0.000 1.084 15 D HN 0.662 nan 8.370 nan 0.000 0.432 16 C N -1.334 117.898 119.300 -0.114 0.000 2.481 16 C HA 0.210 4.669 4.460 -0.002 0.000 0.275 16 C C 1.499 176.481 174.990 -0.014 0.000 1.419 16 C CA 0.291 59.279 59.018 -0.050 0.000 1.773 16 C CB -0.854 26.874 27.740 -0.021 0.000 1.862 16 C HN 0.646 nan 8.230 nan 0.000 0.530 17 N N 1.080 119.782 118.700 0.004 0.000 2.782 17 N HA -0.184 4.555 4.740 -0.002 0.000 0.251 17 N C 0.074 175.639 175.510 0.090 0.000 1.101 17 N CA 0.834 53.936 53.050 0.087 0.000 0.764 17 N CB -1.467 37.099 38.487 0.133 0.000 1.122 17 N HN 0.629 nan 8.380 nan 0.000 0.561 18 N N 0.438 119.169 118.700 0.051 0.000 2.223 18 N HA -0.044 4.695 4.740 -0.002 0.000 0.185 18 N C 1.764 177.299 175.510 0.042 0.000 1.016 18 N CA 1.566 54.631 53.050 0.025 0.000 0.863 18 N CB -0.212 38.277 38.487 0.003 0.000 0.983 18 N HN 0.491 nan 8.380 nan 0.000 0.429 19 C N -0.056 119.304 119.300 0.100 0.000 2.504 19 C HA -0.088 4.371 4.460 -0.002 0.000 0.285 19 C C 2.351 177.424 174.990 0.138 0.000 1.225 19 C CA 0.036 59.120 59.018 0.110 0.000 1.755 19 C CB -1.623 26.234 27.740 0.195 0.000 2.065 19 C HN 0.379 nan 8.230 nan 0.000 0.452 20 F N 1.537 121.489 119.950 0.002 0.000 2.085 20 F HA -0.238 4.288 4.527 -0.002 0.000 0.299 20 F C 2.340 178.109 175.800 -0.051 0.000 1.096 20 F CA 2.085 60.072 58.000 -0.021 0.000 1.227 20 F CB -0.765 38.223 39.000 -0.020 0.000 0.983 20 F HN 0.096 nan 8.300 nan 0.000 0.482 21 M N 0.474 120.004 119.600 -0.116 0.000 2.229 21 M HA 0.037 4.516 4.480 -0.002 0.000 0.264 21 M C 2.425 178.624 176.300 -0.169 0.000 1.063 21 M CA 1.550 56.707 55.300 -0.239 0.000 1.114 21 M CB -1.472 31.048 32.600 -0.133 0.000 1.387 21 M HN 0.191 nan 8.290 nan 0.000 0.420 22 G N -1.177 107.574 108.800 -0.082 0.000 2.421 22 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.216 22 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.216 22 G C 1.691 176.531 174.900 -0.099 0.000 1.171 22 G CA 1.080 46.135 45.100 -0.075 0.000 0.775 22 G HN 0.508 nan 8.290 nan 0.000 0.543 23 C N 0.512 119.784 119.300 -0.047 0.000 2.442 23 C HA -0.025 4.434 4.460 -0.002 0.000 0.279 23 C C 3.075 177.990 174.990 -0.125 0.000 1.237 23 C CA 1.263 60.288 59.018 0.013 0.000 1.722 23 C CB -0.824 26.963 27.740 0.079 0.000 2.056 23 C HN 0.475 nan 8.230 nan 0.000 0.469 24 M N 0.306 119.758 119.600 -0.247 0.000 2.108 24 M HA -0.218 4.261 4.480 -0.002 0.000 0.257 24 M C 1.800 177.962 176.300 -0.231 0.000 1.071 24 M CA 2.360 57.472 55.300 -0.313 0.000 1.093 24 M CB -1.032 31.299 32.600 -0.449 0.000 1.345 24 M HN 0.479 nan 8.290 nan 0.000 0.403 25 D N 0.143 120.421 120.400 -0.203 0.000 2.144 25 D HA -0.206 4.433 4.640 -0.002 0.000 0.199 25 D C 1.840 178.048 176.300 -0.153 0.000 0.984 25 D CA 1.414 55.320 54.000 -0.157 0.000 0.834 25 D CB 0.100 40.824 40.800 -0.126 0.000 0.955 25 D HN 0.273 nan 8.370 nan 0.000 0.465 26 E N -1.365 118.700 120.200 -0.226 0.000 2.230 26 E HA -0.063 4.286 4.350 -0.002 0.000 0.192 26 E C 1.283 177.692 176.600 -0.318 0.000 0.987 26 E CA 1.064 57.277 56.400 -0.313 0.000 0.841 26 E CB 0.088 29.448 29.700 -0.566 0.000 0.783 26 E HN 0.472 nan 8.360 nan 0.000 0.481 27 H N -1.412 117.653 119.070 -0.009 0.000 3.017 27 H HA 0.174 4.729 4.556 -0.002 0.000 0.255 27 H C 1.381 176.611 175.328 -0.164 0.000 0.990 27 H CA 0.303 56.330 56.048 -0.035 0.000 1.205 27 H CB 0.428 30.074 29.762 -0.192 0.000 1.460 27 H HN 0.132 nan 8.280 nan 0.000 0.478 28 E N 1.575 121.696 120.200 -0.130 0.000 2.072 28 E HA -0.053 4.296 4.350 -0.002 0.000 0.191 28 E C 1.656 178.172 176.600 -0.139 0.000 0.985 28 E CA 0.595 56.894 56.400 -0.169 0.000 0.801 28 E CB 0.181 29.757 29.700 -0.206 0.000 0.750 28 E HN 0.361 nan 8.360 nan 0.000 0.452 29 L N 0.728 121.869 121.223 -0.138 0.000 2.640 29 L HA 0.133 4.472 4.340 -0.002 0.000 0.230 29 L C 0.039 176.795 176.870 -0.190 0.000 1.123 29 L CA -0.088 54.666 54.840 -0.144 0.000 0.900 29 L CB 0.288 42.269 42.059 -0.129 0.000 1.146 29 L HN -0.088 nan 8.230 nan 0.000 0.484 30 N N 0.521 119.084 118.700 -0.229 0.000 2.384 30 N HA 0.352 5.091 4.740 -0.002 0.000 0.301 30 N C -0.873 174.326 175.510 -0.518 0.000 1.133 30 N CA -0.363 52.412 53.050 -0.459 0.000 0.853 30 N CB 1.779 39.905 38.487 -0.602 0.000 1.241 30 N HN 0.028 nan 8.380 nan 0.000 0.502 31 E N 0.429 120.215 120.200 -0.689 0.000 2.199 31 E HA 0.352 4.701 4.350 -0.002 0.000 0.269 31 E C -0.971 175.223 176.600 -0.678 0.000 0.899 31 E CA -0.525 55.605 56.400 -0.452 0.000 0.772 31 E CB 1.854 31.410 29.700 -0.240 0.000 1.155 31 E HN 0.419 nan 8.360 nan 0.000 0.408 32 W N 3.297 124.595 121.300 -0.002 0.000 2.485 32 W HA 0.309 4.968 4.660 -0.001 0.000 0.297 32 W C -2.348 174.256 176.519 0.141 0.000 0.999 32 W CA -2.078 55.277 57.345 0.017 0.000 1.512 32 W CB 1.086 30.448 29.460 -0.164 0.000 1.322 32 W HN 0.293 nan 8.180 nan 0.000 0.419 33 P HA 0.016 nan 4.420 nan 0.000 0.258 33 P C 1.020 178.431 177.300 0.186 0.000 1.172 33 P CA 1.896 65.102 63.100 0.177 0.000 0.762 33 P CB 0.551 32.323 31.700 0.120 0.000 0.764 34 G N 1.776 110.612 108.800 0.059 0.000 2.217 34 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.246 34 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.246 34 G C 0.506 175.238 174.900 -0.280 0.000 0.990 34 G CA 0.054 45.071 45.100 -0.140 0.000 0.627 34 G HN 0.507 nan 8.290 nan 0.000 0.522 35 Y N -0.372 120.011 120.300 0.138 0.000 2.769 35 Y HA 0.569 5.118 4.550 -0.001 0.000 0.266 35 Y C 1.369 177.319 175.900 0.083 0.000 1.091 35 Y CA 0.951 59.121 58.100 0.117 0.000 1.272 35 Y CB 1.000 39.533 38.460 0.120 0.000 1.469 35 Y HN 0.456 nan 8.280 nan 0.000 0.475 36 T N -0.521 114.212 114.554 0.299 0.000 2.907 36 T HA 0.660 5.009 4.350 -0.002 0.000 0.344 36 T C -1.492 173.330 174.700 0.203 0.000 1.675 36 T CA -0.311 61.908 62.100 0.199 0.000 1.076 36 T CB 0.576 69.549 68.868 0.175 0.000 1.483 36 T HN 0.293 nan 8.240 nan 0.000 0.487 37 A N 2.032 124.935 122.820 0.139 0.000 2.240 37 A HA 0.801 5.120 4.320 -0.002 0.000 0.292 37 A C 0.830 178.492 177.584 0.129 0.000 1.121 37 A CA 0.102 52.188 52.037 0.083 0.000 0.851 37 A CB 0.029 19.049 19.000 0.032 0.000 1.167 37 A HN 1.749 nan 8.150 nan 0.000 0.503 38 S N 0.232 115.954 115.700 0.037 0.000 2.568 38 S HA 0.276 4.746 4.470 -0.002 0.000 0.282 38 S C 0.349 174.984 174.600 0.059 0.000 1.338 38 S CA -0.127 58.087 58.200 0.023 0.000 1.045 38 S CB -0.041 63.118 63.200 -0.069 0.000 0.873 38 S HN 0.848 nan 8.310 nan 0.000 0.516 39 M N 2.093 121.687 119.600 -0.010 0.000 2.243 39 M HA 0.158 4.638 4.480 -0.002 0.000 0.341 39 M C 0.093 176.260 176.300 -0.221 0.000 1.130 39 M CA -0.196 55.024 55.300 -0.133 0.000 1.162 39 M CB 0.672 32.896 32.600 -0.626 0.000 1.497 39 M HN 0.929 nan 8.290 nan 0.000 0.456 40 Q N 3.692 123.271 119.800 -0.369 0.000 2.256 40 Q HA 0.277 4.616 4.340 -0.002 0.000 0.254 40 Q C -0.940 174.789 176.000 -0.452 0.000 0.916 40 Q CA -0.519 54.983 55.803 -0.502 0.000 0.932 40 Q CB 0.942 29.189 28.738 -0.817 0.000 1.207 40 Q HN 0.719 nan 8.270 nan 0.000 0.426 41 R N 2.001 122.346 120.500 -0.259 0.000 2.502 41 R HA 0.125 4.464 4.340 -0.002 0.000 0.292 41 R C 0.814 177.062 176.300 -0.086 0.000 0.998 41 R CA 1.313 57.315 56.100 -0.163 0.000 1.056 41 R CB 0.200 30.432 30.300 -0.113 0.000 0.939 41 R HN 1.056 nan 8.270 nan 0.000 0.411 42 G N 1.354 110.152 108.800 -0.003 0.000 2.253 42 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.209 42 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.209 42 G C 0.019 175.020 174.900 0.169 0.000 0.997 42 G CA -0.501 44.663 45.100 0.106 0.000 0.640 42 G HN 0.725 nan 8.290 nan 0.000 0.496 43 H N 0.555 119.589 119.070 -0.059 0.000 2.690 43 H HA 0.502 5.057 4.556 -0.002 0.000 0.365 43 H C 0.524 175.635 175.328 -0.361 0.000 1.142 43 H CA -0.111 55.762 56.048 -0.291 0.000 1.417 43 H CB 0.519 30.182 29.762 -0.165 0.000 1.446 43 H HN 0.131 nan 8.280 nan 0.000 0.599 44 R N 2.835 122.884 120.500 -0.752 0.000 2.748 44 R HA 0.001 4.340 4.340 -0.002 0.000 0.283 44 R C -0.038 176.183 176.300 -0.132 0.000 1.507 44 R CA -0.385 55.478 56.100 -0.395 0.000 1.666 44 R CB 0.336 30.426 30.300 -0.350 0.000 1.237 44 R HN 0.680 nan 8.270 nan 0.000 0.633 45 W N 0.711 121.915 121.300 -0.161 0.000 2.342 45 W HA -0.117 4.542 4.660 -0.002 0.000 0.297 45 W C 0.917 177.467 176.519 0.051 0.000 1.213 45 W CA 0.527 57.873 57.345 0.001 0.000 1.251 45 W CB -0.106 29.372 29.460 0.031 0.000 1.136 45 W HN 0.228 nan 8.180 nan 0.000 0.526 46 M N 1.665 121.425 119.600 0.267 0.000 2.047 46 M HA 0.249 4.728 4.480 -0.002 0.000 0.342 46 M C -0.941 175.348 176.300 -0.018 0.000 1.058 46 M CA -0.487 54.915 55.300 0.170 0.000 0.991 46 M CB 0.334 33.066 32.600 0.220 0.000 1.474 46 M HN -0.232 nan 8.290 nan 0.000 0.419 47 N N 5.971 124.678 118.700 0.013 0.000 2.501 47 N HA 0.347 5.086 4.740 -0.002 0.000 0.245 47 N C -1.487 173.997 175.510 -0.043 0.000 0.974 47 N CA -0.236 52.776 53.050 -0.064 0.000 0.941 47 N CB 0.669 39.191 38.487 0.057 0.000 1.122 47 N HN 0.839 nan 8.380 nan 0.000 0.507 48 I N 3.103 123.612 120.570 -0.100 0.000 2.294 48 I HA 0.086 4.255 4.170 -0.002 0.000 0.295 48 I C 0.633 176.759 176.117 0.015 0.000 1.098 48 I CA -0.405 60.874 61.300 -0.036 0.000 1.277 48 I CB 0.377 38.346 38.000 -0.052 0.000 1.434 48 I HN 0.180 nan 8.210 nan 0.000 0.498 49 E N 7.239 127.448 120.200 0.015 0.000 2.354 49 E HA 0.301 4.650 4.350 -0.002 0.000 0.269 49 E C -0.274 176.515 176.600 0.315 0.000 1.036 49 E CA -0.188 56.285 56.400 0.121 0.000 0.876 49 E CB 1.075 30.811 29.700 0.059 0.000 1.009 49 E HN 0.475 nan 8.360 nan 0.000 0.416 50 R N 2.189 122.917 120.500 0.380 0.000 2.562 50 R HA 0.530 4.869 4.340 -0.002 0.000 0.298 50 R C 0.154 176.593 176.300 0.231 0.000 0.961 50 R CA -0.706 55.638 56.100 0.407 0.000 0.881 50 R CB 2.261 32.785 30.300 0.374 0.000 1.159 50 R HN 0.244 nan 8.270 nan 0.000 0.450 51 R N 2.279 122.810 120.500 0.053 0.000 2.518 51 R HA 0.163 4.502 4.340 -0.002 0.000 0.296 51 R C -1.058 175.130 176.300 -0.186 0.000 1.080 51 R CA -0.365 55.632 56.100 -0.172 0.000 0.922 51 R CB 1.632 31.567 30.300 -0.609 0.000 1.184 51 R HN 0.700 nan 8.270 nan 0.000 0.445 52 E N 3.382 123.509 120.200 -0.121 0.000 2.313 52 E HA 0.319 4.668 4.350 -0.002 0.000 0.272 52 E C -0.470 176.073 176.600 -0.095 0.000 1.038 52 E CA -0.441 55.905 56.400 -0.091 0.000 0.863 52 E CB 1.553 31.227 29.700 -0.043 0.000 1.060 52 E HN 0.344 nan 8.360 nan 0.000 0.402 53 R N 0.800 121.267 120.500 -0.054 0.000 2.744 53 R HA 0.593 4.932 4.340 -0.002 0.000 0.279 53 R C -0.004 176.271 176.300 -0.042 0.000 0.977 53 R CA -0.416 55.644 56.100 -0.066 0.000 0.906 53 R CB 2.042 32.340 30.300 -0.005 0.000 1.197 53 R HN 0.794 nan 8.270 nan 0.000 0.463 54 G N 0.817 109.523 108.800 -0.156 0.000 2.693 54 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.226 54 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.226 54 G C -0.605 174.261 174.900 -0.057 0.000 1.354 54 G CA -0.234 44.786 45.100 -0.133 0.000 0.873 54 G HN 0.822 nan 8.290 nan 0.000 0.562 55 T N -3.070 111.459 114.554 -0.041 0.000 2.900 55 T HA 0.582 4.931 4.350 -0.002 0.000 0.295 55 T C -0.263 174.438 174.700 0.002 0.000 1.044 55 T CA -0.024 62.073 62.100 -0.006 0.000 0.995 55 T CB 2.060 70.919 68.868 -0.016 0.000 1.072 55 T HN 1.740 nan 8.240 nan 0.000 0.473 56 Y N 4.294 124.561 120.300 -0.054 0.000 2.811 56 Y HA 0.267 4.817 4.550 -0.001 0.000 0.334 56 Y C -1.314 174.535 175.900 -0.085 0.000 1.247 56 Y CA -0.915 57.148 58.100 -0.062 0.000 1.526 56 Y CB 0.764 39.195 38.460 -0.047 0.000 1.284 56 Y HN 0.529 nan 8.280 nan 0.000 0.586 57 P HA 0.152 nan 4.420 nan 0.000 0.268 57 P C -0.447 176.551 177.300 -0.503 0.000 1.329 57 P CA 0.419 62.830 63.100 -1.149 0.000 0.899 57 P CB 0.392 31.268 31.700 -1.372 0.000 1.378 58 R N 1.144 121.443 120.500 -0.335 0.000 3.130 58 R HA 0.206 4.546 4.340 -0.002 0.000 0.348 58 R C 0.183 176.447 176.300 -0.061 0.000 1.241 58 R CA -0.272 55.694 56.100 -0.223 0.000 1.141 58 R CB -0.132 30.024 30.300 -0.240 0.000 1.453 58 R HN 0.393 nan 8.270 nan 0.000 0.590 59 N N -0.131 118.540 118.700 -0.047 0.000 2.478 59 N HA 0.337 5.076 4.740 -0.002 0.000 0.275 59 N C -0.654 174.872 175.510 0.026 0.000 1.221 59 N CA -0.719 52.357 53.050 0.043 0.000 0.979 59 N CB 0.929 39.434 38.487 0.029 0.000 1.202 59 N HN -0.036 nan 8.380 nan 0.000 0.564 60 D N -1.478 118.953 120.400 0.051 0.000 2.692 60 D HA 0.464 5.103 4.640 -0.002 0.000 0.303 60 D C -1.349 174.934 176.300 -0.029 0.000 1.278 60 D CA -0.650 53.347 54.000 -0.004 0.000 0.852 60 D CB 0.889 41.664 40.800 -0.041 0.000 1.375 60 D HN 0.662 nan 8.370 nan 0.000 0.453 61 I N -0.486 120.029 120.570 -0.091 0.000 2.841 61 I HA 0.486 4.656 4.170 -0.002 0.000 0.298 61 I C -1.910 174.005 176.117 -0.338 0.000 1.304 61 I CA -0.563 60.615 61.300 -0.203 0.000 1.019 61 I CB 1.858 39.731 38.000 -0.210 0.000 1.282 61 I HN 0.420 nan 8.210 nan 0.000 0.432 62 N N 4.665 123.106 118.700 -0.432 0.000 2.416 62 N HA 0.507 5.246 4.740 -0.002 0.000 0.276 62 N C -2.014 173.242 175.510 -0.424 0.000 1.261 62 N CA -0.411 52.410 53.050 -0.381 0.000 0.790 62 N CB 2.224 40.665 38.487 -0.076 0.000 1.554 62 N HN 0.412 nan 8.380 nan 0.000 0.481 63 Y N -0.264 120.129 120.300 0.155 0.000 2.524 63 Y HA 0.508 5.058 4.550 -0.002 0.000 0.344 63 Y C 0.306 176.125 175.900 -0.134 0.000 1.012 63 Y CA -0.951 57.199 58.100 0.083 0.000 1.068 63 Y CB 2.271 40.754 38.460 0.039 0.000 1.249 63 Y HN 0.183 nan 8.280 nan 0.000 0.468 64 R N 2.804 123.165 120.500 -0.231 0.000 2.472 64 R HA 0.428 4.767 4.340 -0.002 0.000 0.294 64 R C -3.260 172.920 176.300 -0.201 0.000 1.243 64 R CA -1.938 53.879 56.100 -0.471 0.000 1.023 64 R CB 1.253 30.767 30.300 -1.310 0.000 1.157 64 R HN 0.338 nan 8.270 nan 0.000 0.530 65 P HA 0.070 nan 4.420 nan 0.000 0.267 65 P C -1.111 176.283 177.300 0.157 0.000 1.205 65 P CA 0.271 63.423 63.100 0.087 0.000 0.765 65 P CB 1.050 32.825 31.700 0.124 0.000 0.828 66 T N 5.662 120.290 114.554 0.122 0.000 3.009 66 T HA 0.371 4.720 4.350 -0.002 0.000 0.346 66 T C -2.375 172.419 174.700 0.155 0.000 1.092 66 T CA -1.316 60.875 62.100 0.152 0.000 1.080 66 T CB 1.293 70.203 68.868 0.071 0.000 1.037 66 T HN 0.292 nan 8.240 nan 0.000 0.487 67 P HA 0.417 nan 4.420 nan 0.000 0.348 67 P C -0.111 177.251 177.300 0.104 0.000 1.286 67 P CA -0.686 62.514 63.100 0.168 0.000 0.781 67 P CB 0.928 32.744 31.700 0.193 0.000 1.688 68 C N 0.593 119.943 119.300 0.083 0.000 2.601 68 C HA 0.208 4.667 4.460 -0.002 0.000 0.409 68 C C 2.231 177.204 174.990 -0.029 0.000 1.293 68 C CA -0.319 58.646 59.018 -0.088 0.000 2.101 68 C CB -1.224 26.267 27.740 -0.414 0.000 2.639 68 C HN 0.345 nan 8.230 nan 0.000 0.592 69 M N 2.309 121.794 119.600 -0.192 0.000 2.558 69 M HA 0.054 4.533 4.480 -0.002 0.000 0.255 69 M C 0.898 177.176 176.300 -0.038 0.000 1.113 69 M CA 0.779 55.965 55.300 -0.191 0.000 1.097 69 M CB -1.415 30.878 32.600 -0.513 0.000 1.426 69 M HN 0.912 nan 8.290 nan 0.000 0.488 70 H N -0.494 118.510 119.070 -0.110 0.000 2.557 70 H HA -0.146 4.409 4.556 -0.002 0.000 0.319 70 H C 0.414 175.701 175.328 -0.068 0.000 1.102 70 H CA 0.348 56.350 56.048 -0.077 0.000 1.126 70 H CB -2.185 27.542 29.762 -0.058 0.000 1.498 70 H HN 0.556 nan 8.280 nan 0.000 0.411 71 C N -1.165 118.124 119.300 -0.018 0.000 2.634 71 C HA 0.013 4.472 4.460 -0.002 0.000 0.417 71 C C 2.086 177.095 174.990 0.033 0.000 1.334 71 C CA -0.357 58.663 59.018 0.004 0.000 1.829 71 C CB 0.699 28.450 27.740 0.017 0.000 2.665 71 C HN 0.678 nan 8.230 nan 0.000 0.614 72 E N 0.766 120.994 120.200 0.047 0.000 2.268 72 E HA -0.160 4.189 4.350 -0.002 0.000 0.195 72 E C 0.835 177.465 176.600 0.050 0.000 0.995 72 E CA 0.922 57.354 56.400 0.054 0.000 0.836 72 E CB -0.059 29.687 29.700 0.076 0.000 0.763 72 E HN 0.811 nan 8.360 nan 0.000 0.491 73 N N 0.394 119.125 118.700 0.052 0.000 2.886 73 N HA 0.263 5.002 4.740 -0.002 0.000 0.285 73 N C -1.294 174.245 175.510 0.049 0.000 1.706 73 N CA -0.349 52.730 53.050 0.049 0.000 0.904 73 N CB 0.638 39.157 38.487 0.052 0.000 1.224 73 N HN -0.051 nan 8.380 nan 0.000 0.488 74 A N 2.325 125.168 122.820 0.038 0.000 2.444 74 A HA 0.274 4.593 4.320 -0.002 0.000 0.273 74 A C -1.538 176.063 177.584 0.028 0.000 1.136 74 A CA -1.023 51.032 52.037 0.031 0.000 0.799 74 A CB 0.407 19.410 19.000 0.005 0.000 1.081 74 A HN 0.464 nan 8.150 nan 0.000 0.509 75 P HA -0.134 nan 4.420 nan 0.000 0.217 75 P C 1.364 178.670 177.300 0.011 0.000 1.150 75 P CA 1.664 64.776 63.100 0.021 0.000 0.832 75 P CB -0.103 31.608 31.700 0.018 0.000 0.787 76 C N -3.157 116.147 119.300 0.006 0.000 2.481 76 C HA 0.082 4.541 4.460 -0.002 0.000 0.275 76 C C 2.520 177.513 174.990 0.005 0.000 1.419 76 C CA -0.232 58.785 59.018 -0.002 0.000 1.773 76 C CB -1.658 26.072 27.740 -0.017 0.000 1.862 76 C HN 0.056 nan 8.230 nan 0.000 0.530 77 V N 1.996 121.914 119.914 0.008 0.000 2.346 77 V HA -0.065 4.054 4.120 -0.002 0.000 0.244 77 V C 3.063 179.174 176.094 0.029 0.000 1.037 77 V CA 2.156 64.470 62.300 0.024 0.000 1.029 77 V CB -1.228 30.611 31.823 0.027 0.000 0.663 77 V HN 0.583 nan 8.190 nan 0.000 0.454 78 A N -0.190 122.644 122.820 0.023 0.000 1.933 78 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 78 A C 2.063 179.658 177.584 0.018 0.000 1.175 78 A CA 1.724 53.774 52.037 0.022 0.000 0.628 78 A CB -0.260 18.751 19.000 0.019 0.000 0.814 78 A HN 0.558 nan 8.150 nan 0.000 0.444 79 K N -0.875 119.534 120.400 0.014 0.000 2.399 79 K HA 0.162 4.481 4.320 -0.002 0.000 0.204 79 K C 1.344 177.952 176.600 0.013 0.000 1.023 79 K CA 0.439 56.732 56.287 0.010 0.000 1.127 79 K CB 0.441 32.943 32.500 0.003 0.000 0.856 79 K HN 0.371 nan 8.250 nan 0.000 0.514 80 G N 1.580 110.392 108.800 0.020 0.000 2.813 80 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.209 80 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.209 80 G C 0.664 175.583 174.900 0.032 0.000 1.150 80 G CA -0.152 44.964 45.100 0.026 0.000 0.785 80 G HN 0.397 nan 8.290 nan 0.000 0.535 81 N N -0.480 118.237 118.700 0.028 0.000 2.735 81 N HA -0.225 4.514 4.740 -0.002 0.000 0.248 81 N C 1.397 176.925 175.510 0.031 0.000 1.083 81 N CA 1.539 54.604 53.050 0.025 0.000 0.703 81 N CB -1.331 37.169 38.487 0.021 0.000 1.005 81 N HN 1.084 nan 8.380 nan 0.000 0.550 82 G N -2.105 106.719 108.800 0.041 0.000 2.176 82 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.253 82 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.253 82 G C 0.912 175.850 174.900 0.064 0.000 0.979 82 G CA 1.072 46.199 45.100 0.045 0.000 0.641 82 G HN 1.135 nan 8.290 nan 0.000 0.530 83 A N -0.841 122.019 122.820 0.066 0.000 2.123 83 A HA 0.651 4.970 4.320 -0.002 0.000 0.214 83 A C 0.953 178.602 177.584 0.107 0.000 1.152 83 A CA 1.587 53.670 52.037 0.077 0.000 0.728 83 A CB 0.371 19.407 19.000 0.060 0.000 0.814 83 A HN 1.117 nan 8.150 nan 0.000 0.464 84 V N 0.289 120.268 119.914 0.108 0.000 2.656 84 V HA 0.549 4.668 4.120 -0.002 0.000 0.307 84 V C -0.822 175.367 176.094 0.159 0.000 1.051 84 V CA -0.806 61.545 62.300 0.085 0.000 0.893 84 V CB 1.232 33.058 31.823 0.005 0.000 0.999 84 V HN 0.457 nan 8.190 nan 0.000 0.426 85 Y N 1.178 121.478 120.300 -0.001 0.000 2.605 85 Y HA 0.791 5.340 4.550 -0.001 0.000 0.343 85 Y C -0.603 175.310 175.900 0.021 0.000 1.036 85 Y CA -1.383 56.722 58.100 0.008 0.000 1.065 85 Y CB 1.769 40.232 38.460 0.004 0.000 1.288 85 Y HN 0.600 nan 8.280 nan 0.000 0.481 86 Q N 2.889 122.753 119.800 0.108 0.000 2.316 86 Q HA 0.507 4.847 4.340 -0.002 0.000 0.264 86 Q C -1.013 175.065 176.000 0.131 0.000 0.987 86 Q CA -0.895 54.931 55.803 0.038 0.000 0.852 86 Q CB 1.371 30.138 28.738 0.048 0.000 1.287 86 Q HN 0.904 nan 8.270 nan 0.000 0.448 87 R N 2.286 122.842 120.500 0.093 0.000 2.546 87 R HA 0.168 4.507 4.340 -0.002 0.000 0.266 87 R C 0.580 176.933 176.300 0.088 0.000 1.086 87 R CA -0.503 55.681 56.100 0.141 0.000 1.160 87 R CB 0.640 31.029 30.300 0.147 0.000 1.138 87 R HN 0.743 nan 8.270 nan 0.000 0.567 88 E N 1.017 121.264 120.200 0.078 0.000 2.204 88 E HA -0.181 4.168 4.350 -0.002 0.000 0.195 88 E C 0.596 177.201 176.600 0.009 0.000 0.990 88 E CA 1.454 57.879 56.400 0.041 0.000 0.821 88 E CB 0.022 29.742 29.700 0.033 0.000 0.750 88 E HN 0.570 nan 8.360 nan 0.000 0.477 89 D N -1.051 119.362 120.400 0.021 0.000 2.336 89 D HA 0.026 4.665 4.640 -0.002 0.000 0.229 89 D C 1.228 177.513 176.300 -0.026 0.000 1.061 89 D CA 0.734 54.709 54.000 -0.042 0.000 0.875 89 D CB 0.268 41.064 40.800 -0.007 0.000 0.904 89 D HN 0.210 nan 8.370 nan 0.000 0.525 90 G N 0.157 108.955 108.800 -0.003 0.000 2.241 90 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.244 90 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.244 90 G C 0.252 175.171 174.900 0.031 0.000 0.998 90 G CA -0.003 45.084 45.100 -0.021 0.000 0.621 90 G HN 0.431 nan 8.290 nan 0.000 0.519 91 I N 1.812 122.418 120.570 0.060 0.000 2.598 91 I HA 0.280 4.449 4.170 -0.002 0.000 0.284 91 I C 0.634 176.814 176.117 0.105 0.000 1.140 91 I CA -0.141 61.198 61.300 0.064 0.000 1.420 91 I CB 1.167 39.180 38.000 0.021 0.000 1.387 91 I HN -0.080 nan 8.210 nan 0.000 0.553 92 V N 8.274 128.364 119.914 0.293 0.000 2.370 92 V HA 0.423 4.542 4.120 -0.002 0.000 0.279 92 V C 0.101 176.106 176.094 -0.147 0.000 1.029 92 V CA -0.416 61.869 62.300 -0.024 0.000 0.870 92 V CB 1.268 33.032 31.823 -0.098 0.000 0.984 92 V HN 0.464 nan 8.190 nan 0.000 0.451 93 L N 5.551 126.526 121.223 -0.413 0.000 2.381 93 L HA 0.621 4.960 4.340 -0.002 0.000 0.268 93 L C -0.511 176.130 176.870 -0.382 0.000 0.997 93 L CA -0.654 53.940 54.840 -0.411 0.000 0.818 93 L CB 2.530 44.314 42.059 -0.459 0.000 1.310 93 L HN 0.438 nan 8.230 nan 0.000 0.416 94 I N 1.581 122.044 120.570 -0.180 0.000 2.428 94 I HA 0.089 4.258 4.170 -0.002 0.000 0.289 94 I C 0.177 176.322 176.117 0.048 0.000 1.019 94 I CA -0.156 61.107 61.300 -0.063 0.000 1.351 94 I CB 1.066 39.019 38.000 -0.079 0.000 1.412 94 I HN 0.570 nan 8.210 nan 0.000 0.513 95 D N 8.657 129.144 120.400 0.144 0.000 2.338 95 D HA 0.120 4.759 4.640 -0.002 0.000 0.255 95 D C -1.730 174.613 176.300 0.072 0.000 1.237 95 D CA -1.776 52.323 54.000 0.165 0.000 0.883 95 D CB 1.624 42.508 40.800 0.140 0.000 1.087 95 D HN 0.208 nan 8.370 nan 0.000 0.485 96 P HA -0.162 nan 4.420 nan 0.000 0.217 96 P C 0.826 178.138 177.300 0.020 0.000 1.148 96 P CA 1.136 64.255 63.100 0.031 0.000 0.834 96 P CB 0.480 32.207 31.700 0.044 0.000 0.783 97 E N -0.909 119.304 120.200 0.023 0.000 2.132 97 E HA 0.031 4.380 4.350 -0.002 0.000 0.193 97 E C 1.836 178.450 176.600 0.023 0.000 0.951 97 E CA 0.660 57.069 56.400 0.016 0.000 0.843 97 E CB -0.426 29.279 29.700 0.008 0.000 0.807 97 E HN 0.285 nan 8.360 nan 0.000 0.467 98 K N 1.091 121.508 120.400 0.028 0.000 2.152 98 K HA -0.035 4.284 4.320 -0.002 0.000 0.206 98 K C 1.946 178.575 176.600 0.048 0.000 1.048 98 K CA 1.119 57.426 56.287 0.033 0.000 0.933 98 K CB -0.040 32.480 32.500 0.033 0.000 0.721 98 K HN 0.001 nan 8.250 nan 0.000 0.447 99 A N 1.551 124.403 122.820 0.053 0.000 2.167 99 A HA -0.038 4.281 4.320 -0.002 0.000 0.214 99 A C 0.335 177.974 177.584 0.092 0.000 1.151 99 A CA 0.338 52.417 52.037 0.070 0.000 0.735 99 A CB -0.097 18.938 19.000 0.058 0.000 0.802 99 A HN 0.135 nan 8.150 nan 0.000 0.467 100 K N -0.370 120.067 120.400 0.061 0.000 2.511 100 K HA 0.261 4.580 4.320 -0.002 0.000 0.280 100 K C 1.136 177.821 176.600 0.141 0.000 1.008 100 K CA 0.735 57.061 56.287 0.065 0.000 1.050 100 K CB -0.009 32.511 32.500 0.032 0.000 0.889 100 K HN 0.600 nan 8.250 nan 0.000 0.484 101 G N 2.817 111.772 108.800 0.259 0.000 2.179 101 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.260 101 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.260 101 G C -0.225 174.852 174.900 0.295 0.000 0.977 101 G CA 0.062 45.355 45.100 0.321 0.000 0.641 101 G HN 0.571 nan 8.290 nan 0.000 0.533 102 K N 0.528 121.128 120.400 0.333 0.000 2.423 102 K HA 0.368 4.687 4.320 -0.002 0.000 0.234 102 K C 1.169 177.868 176.600 0.165 0.000 1.051 102 K CA -0.546 55.849 56.287 0.181 0.000 1.021 102 K CB 0.840 33.418 32.500 0.130 0.000 1.474 102 K HN 0.164 nan 8.250 nan 0.000 0.474 103 K N 1.131 121.421 120.400 -0.182 0.000 2.283 103 K HA -0.149 4.170 4.320 -0.002 0.000 0.202 103 K C 0.799 177.296 176.600 -0.171 0.000 1.048 103 K CA 1.164 57.174 56.287 -0.461 0.000 0.948 103 K CB 0.241 32.212 32.500 -0.881 0.000 0.742 103 K HN 0.351 nan 8.250 nan 0.000 0.458 104 E N 1.228 121.368 120.200 -0.100 0.000 2.209 104 E HA -0.161 4.188 4.350 -0.002 0.000 0.196 104 E C 1.700 178.284 176.600 -0.026 0.000 0.993 104 E CA 0.732 57.094 56.400 -0.063 0.000 0.819 104 E CB -0.286 29.389 29.700 -0.041 0.000 0.745 104 E HN 0.218 nan 8.360 nan 0.000 0.477 105 L N 0.298 121.530 121.223 0.015 0.000 2.081 105 L HA -0.232 4.107 4.340 -0.002 0.000 0.212 105 L C 2.196 179.069 176.870 0.005 0.000 1.080 105 L CA 1.077 55.933 54.840 0.026 0.000 0.754 105 L CB -0.460 41.639 42.059 0.066 0.000 0.893 105 L HN 0.255 nan 8.230 nan 0.000 0.433 106 L N -0.567 120.660 121.223 0.005 0.000 2.079 106 L HA -0.267 4.072 4.340 -0.002 0.000 0.210 106 L C 2.008 178.846 176.870 -0.054 0.000 1.081 106 L CA 1.311 56.133 54.840 -0.030 0.000 0.752 106 L CB -0.782 41.253 42.059 -0.040 0.000 0.896 106 L HN 0.377 nan 8.230 nan 0.000 0.433 107 D N -0.554 119.815 120.400 -0.052 0.000 2.312 107 D HA -0.109 4.530 4.640 -0.002 0.000 0.211 107 D C 2.037 178.311 176.300 -0.043 0.000 0.964 107 D CA 1.617 55.585 54.000 -0.054 0.000 0.877 107 D CB -0.034 40.733 40.800 -0.055 0.000 0.924 107 D HN 0.440 nan 8.370 nan 0.000 0.515 108 T N -2.210 112.325 114.554 -0.032 0.000 3.160 108 T HA 0.003 4.352 4.350 -0.002 0.000 0.257 108 T C 0.933 175.621 174.700 -0.021 0.000 1.147 108 T CA -0.273 61.813 62.100 -0.023 0.000 1.064 108 T CB -0.521 68.339 68.868 -0.012 0.000 0.949 108 T HN -0.029 nan 8.240 nan 0.000 0.526 109 C N 3.045 122.328 119.300 -0.028 0.000 2.255 109 C HA 0.523 4.982 4.460 -0.002 0.000 0.326 109 C C -1.056 173.906 174.990 -0.047 0.000 1.258 109 C CA -1.622 57.390 59.018 -0.010 0.000 1.676 109 C CB 0.994 28.732 27.740 -0.004 0.000 2.314 109 C HN 0.385 nan 8.230 nan 0.000 0.509 110 P HA 0.002 nan 4.420 nan 0.000 0.225 110 P C 0.334 177.427 177.300 -0.346 0.000 1.156 110 P CA 1.161 64.105 63.100 -0.260 0.000 0.787 110 P CB 0.064 31.524 31.700 -0.399 0.000 0.802 111 Y N -1.179 119.105 120.300 -0.028 0.000 2.510 111 Y HA 0.309 4.858 4.550 -0.002 0.000 0.273 111 Y C 1.781 177.661 175.900 -0.033 0.000 1.119 111 Y CA 0.490 58.579 58.100 -0.018 0.000 1.286 111 Y CB -0.596 37.859 38.460 -0.007 0.000 1.061 111 Y HN -0.082 nan 8.280 nan 0.000 0.542 112 G N 0.966 109.796 108.800 0.051 0.000 2.272 112 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.280 112 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.280 112 G C 0.684 175.541 174.900 -0.071 0.000 1.067 112 G CA 0.579 45.650 45.100 -0.048 0.000 0.902 112 G HN 0.569 nan 8.290 nan 0.000 0.500 113 V N -3.394 116.520 119.914 -0.000 0.000 3.649 113 V HA 0.585 4.704 4.120 -0.002 0.000 0.275 113 V C 1.254 177.368 176.094 0.033 0.000 1.281 113 V CA 0.669 63.008 62.300 0.066 0.000 1.143 113 V CB -0.127 31.737 31.823 0.068 0.000 0.892 113 V HN 0.426 nan 8.190 nan 0.000 0.441 114 M N 0.953 120.470 119.600 -0.138 0.000 2.318 114 M HA 0.572 5.051 4.480 -0.002 0.000 0.347 114 M C -1.228 174.883 176.300 -0.315 0.000 1.175 114 M CA -0.330 54.896 55.300 -0.123 0.000 1.075 114 M CB 1.642 34.186 32.600 -0.093 0.000 1.614 114 M HN 0.213 nan 8.290 nan 0.000 0.456 115 Y N 0.657 120.879 120.300 -0.128 0.000 2.499 115 Y HA 0.328 4.877 4.550 -0.002 0.000 0.347 115 Y C -0.878 174.982 175.900 -0.067 0.000 0.987 115 Y CA -0.906 57.050 58.100 -0.239 0.000 1.044 115 Y CB 1.449 39.439 38.460 -0.783 0.000 1.245 115 Y HN 0.630 nan 8.280 nan 0.000 0.461 116 W N 5.427 126.746 121.300 0.033 0.000 2.331 116 W HA 0.229 4.888 4.660 -0.002 0.000 0.306 116 W C -0.740 176.014 176.519 0.391 0.000 1.162 116 W CA -0.434 57.010 57.345 0.165 0.000 1.232 116 W CB 1.084 30.605 29.460 0.102 0.000 1.235 116 W HN 0.554 nan 8.180 nan 0.000 0.479 117 N N 4.846 123.403 118.700 -0.238 0.000 2.420 117 N HA -0.039 4.700 4.740 -0.002 0.000 0.249 117 N C 0.924 176.126 175.510 -0.514 0.000 1.033 117 N CA 0.266 53.216 53.050 -0.167 0.000 0.944 117 N CB 1.041 39.465 38.487 -0.105 0.000 1.113 117 N HN 0.458 nan 8.380 nan 0.000 0.502 118 E N 2.725 122.831 120.200 -0.157 0.000 2.077 118 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 118 E C 1.034 177.608 176.600 -0.043 0.000 0.989 118 E CA 1.136 57.535 56.400 -0.001 0.000 0.800 118 E CB 0.145 29.924 29.700 0.131 0.000 0.746 118 E HN 0.779 nan 8.360 nan 0.000 0.452 119 E N 0.446 120.603 120.200 -0.072 0.000 2.107 119 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 119 E C 1.464 178.015 176.600 -0.082 0.000 0.982 119 E CA 0.768 57.134 56.400 -0.057 0.000 0.809 119 E CB 0.273 29.939 29.700 -0.057 0.000 0.756 119 E HN 0.052 nan 8.360 nan 0.000 0.459 120 E N 0.533 120.649 120.200 -0.141 0.000 2.447 120 E HA 0.001 4.350 4.350 -0.002 0.000 0.195 120 E C -0.118 176.353 176.600 -0.215 0.000 1.028 120 E CA 0.036 56.349 56.400 -0.144 0.000 0.876 120 E CB 0.147 29.769 29.700 -0.130 0.000 0.885 120 E HN 0.253 nan 8.360 nan 0.000 0.500 121 N N 0.549 119.039 118.700 -0.350 0.000 2.696 121 N HA -0.175 4.564 4.740 -0.002 0.000 0.256 121 N C -0.815 174.261 175.510 -0.724 0.000 1.031 121 N CA 0.740 53.532 53.050 -0.429 0.000 0.730 121 N CB -1.222 37.284 38.487 0.033 0.000 0.894 121 N HN 0.083 nan 8.380 nan 0.000 0.544 122 V N -1.013 118.192 119.914 -1.181 0.000 3.147 122 V HA 0.732 4.851 4.120 -0.002 0.000 0.299 122 V C -0.932 174.865 176.094 -0.496 0.000 1.302 122 V CA -0.385 61.534 62.300 -0.635 0.000 1.015 122 V CB 2.127 33.814 31.823 -0.227 0.000 1.086 122 V HN 0.387 nan 8.190 nan 0.000 0.437 123 A N 4.455 127.254 122.820 -0.035 0.000 2.388 123 A HA 0.776 5.095 4.320 -0.002 0.000 0.257 123 A C -0.270 177.302 177.584 -0.020 0.000 1.095 123 A CA -0.111 51.986 52.037 0.101 0.000 0.791 123 A CB 0.464 19.564 19.000 0.167 0.000 1.029 123 A HN 0.858 nan 8.150 nan 0.000 0.489 124 Q N 0.324 120.110 119.800 -0.023 0.000 2.456 124 Q HA 0.658 4.998 4.340 -0.002 0.000 0.283 124 Q C -1.081 174.634 176.000 -0.474 0.000 1.084 124 Q CA -0.992 54.693 55.803 -0.197 0.000 0.801 124 Q CB 2.680 31.474 28.738 0.095 0.000 1.434 124 Q HN 0.865 nan 8.270 nan 0.000 0.419 125 K N -1.849 117.906 120.400 -1.075 0.000 2.889 125 K HA 0.293 4.613 4.320 -0.002 0.000 0.290 125 K C -1.314 174.617 176.600 -1.115 0.000 1.035 125 K CA -0.771 54.858 56.287 -1.095 0.000 0.776 125 K CB -0.174 32.082 32.500 -0.405 0.000 1.457 125 K HN 0.598 nan 8.250 nan 0.000 0.363 126 C N 1.957 120.981 119.300 -0.459 0.000 2.437 126 C HA 0.176 4.635 4.460 -0.002 0.000 0.399 126 C C 1.514 176.438 174.990 -0.109 0.000 1.478 126 C CA 1.215 60.159 59.018 -0.124 0.000 1.538 126 C CB -1.075 26.703 27.740 0.064 0.000 2.506 126 C HN 0.749 nan 8.230 nan 0.000 0.603 127 T N 2.337 116.881 114.554 -0.017 0.000 3.040 127 T HA 0.135 4.484 4.350 -0.002 0.000 0.266 127 T C 0.884 175.624 174.700 0.067 0.000 1.005 127 T CA 0.302 62.432 62.100 0.050 0.000 0.906 127 T CB -0.245 68.632 68.868 0.014 0.000 1.082 127 T HN 0.990 nan 8.240 nan 0.000 0.531 128 M N 1.386 121.011 119.600 0.042 0.000 2.461 128 M HA -0.234 4.245 4.480 -0.002 0.000 0.203 128 M C -0.003 176.164 176.300 -0.223 0.000 0.428 128 M CA 0.300 55.509 55.300 -0.151 0.000 0.509 128 M CB -2.207 30.143 32.600 -0.417 0.000 1.851 128 M HN 0.655 nan 8.290 nan 0.000 0.834 129 C N -0.563 118.669 119.300 -0.113 0.000 3.267 129 C HA -0.175 4.284 4.460 -0.002 0.000 0.260 129 C C 2.045 176.767 174.990 -0.446 0.000 1.396 129 C CA 0.536 59.412 59.018 -0.237 0.000 2.176 129 C CB -3.063 24.386 27.740 -0.484 0.000 1.417 129 C HN 0.913 nan 8.230 nan 0.000 0.517 130 A N 1.325 123.997 122.820 -0.247 0.000 1.978 130 A HA -0.207 4.112 4.320 -0.002 0.000 0.220 130 A C 2.115 179.398 177.584 -0.502 0.000 1.170 130 A CA 1.989 53.891 52.037 -0.225 0.000 0.636 130 A CB -0.604 18.460 19.000 0.107 0.000 0.810 130 A HN 1.030 nan 8.150 nan 0.000 0.448 131 H N -0.528 117.881 119.070 -1.101 0.000 2.421 131 H HA -0.008 4.548 4.556 -0.002 0.000 0.298 131 H C 1.764 176.629 175.328 -0.772 0.000 1.087 131 H CA 1.529 56.764 56.048 -1.355 0.000 1.330 131 H CB -0.751 28.088 29.762 -1.539 0.000 1.388 131 H HN 0.467 nan 8.280 nan 0.000 0.526 132 L N 0.302 120.689 121.223 -1.394 0.000 2.127 132 L HA -0.015 4.324 4.340 -0.002 0.000 0.203 132 L C 2.879 179.460 176.870 -0.481 0.000 1.080 132 L CA 0.410 54.594 54.840 -1.093 0.000 0.768 132 L CB -0.239 40.889 42.059 -1.552 0.000 0.924 132 L HN 0.139 nan 8.230 nan 0.000 0.444 133 L N -0.313 120.663 121.223 -0.411 0.000 2.191 133 L HA -0.186 4.153 4.340 -0.002 0.000 0.212 133 L C 1.435 178.291 176.870 -0.023 0.000 1.103 133 L CA 0.836 55.581 54.840 -0.160 0.000 0.769 133 L CB -0.508 41.387 42.059 -0.273 0.000 0.908 133 L HN 0.285 nan 8.230 nan 0.000 0.438 134 D N -0.880 119.480 120.400 -0.066 0.000 2.340 134 D HA -0.012 4.628 4.640 -0.002 0.000 0.220 134 D C 0.341 176.661 176.300 0.033 0.000 1.039 134 D CA 0.584 54.612 54.000 0.046 0.000 0.866 134 D CB 0.101 40.981 40.800 0.134 0.000 0.913 134 D HN 0.156 nan 8.370 nan 0.000 0.523 135 D N 0.925 121.313 120.400 -0.020 0.000 2.381 135 D HA 0.050 4.689 4.640 -0.002 0.000 0.235 135 D C 1.009 177.342 176.300 0.056 0.000 1.068 135 D CA -0.279 53.728 54.000 0.011 0.000 0.832 135 D CB 1.351 42.127 40.800 -0.039 0.000 1.101 135 D HN -0.239 nan 8.370 nan 0.000 0.515 136 E N 1.542 121.774 120.200 0.054 0.000 2.204 136 E HA -0.102 4.247 4.350 -0.002 0.000 0.195 136 E C 1.534 178.158 176.600 0.040 0.000 0.990 136 E CA 0.659 57.087 56.400 0.046 0.000 0.821 136 E CB 0.168 29.890 29.700 0.037 0.000 0.750 136 E HN 0.379 nan 8.360 nan 0.000 0.477 137 S N 0.176 115.910 115.700 0.056 0.000 2.419 137 S HA -0.127 4.342 4.470 -0.002 0.000 0.233 137 S C 0.640 175.289 174.600 0.082 0.000 1.016 137 S CA 0.173 58.406 58.200 0.056 0.000 0.974 137 S CB -0.222 63.018 63.200 0.067 0.000 0.786 137 S HN 0.455 nan 8.310 nan 0.000 0.492 138 W N 3.025 124.253 121.300 -0.119 0.000 2.351 138 W HA 0.363 5.022 4.660 -0.002 0.000 0.421 138 W C 1.083 177.509 176.519 -0.156 0.000 1.000 138 W CA -0.584 56.657 57.345 -0.172 0.000 1.610 138 W CB -0.133 29.176 29.460 -0.251 0.000 1.700 138 W HN 0.245 nan 8.180 nan 0.000 0.351 139 A N 6.748 129.291 122.820 -0.462 0.000 1.903 139 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 139 A C -0.290 176.927 177.584 -0.612 0.000 1.191 139 A CA 1.679 53.446 52.037 -0.450 0.000 0.638 139 A CB -1.755 17.036 19.000 -0.349 0.000 0.823 139 A HN 0.498 nan 8.150 nan 0.000 0.451 140 P HA -0.132 nan 4.420 nan 0.000 0.219 140 P C 0.020 177.029 177.300 -0.485 0.000 1.146 140 P CA 1.215 63.786 63.100 -0.881 0.000 0.808 140 P CB -0.148 30.659 31.700 -1.489 0.000 0.779 141 K N -1.338 118.779 120.400 -0.472 0.000 3.035 141 K HA -0.194 4.125 4.320 -0.002 0.000 0.262 141 K C 0.278 176.908 176.600 0.050 0.000 1.024 141 K CA 0.699 56.965 56.287 -0.035 0.000 0.748 141 K CB -2.007 30.506 32.500 0.022 0.000 1.247 141 K HN 0.421 nan 8.250 nan 0.000 0.482 142 M N -3.661 115.936 119.600 -0.004 0.000 2.578 142 M HA 0.556 5.035 4.480 -0.002 0.000 0.276 142 M C -3.100 173.019 176.300 -0.301 0.000 1.245 142 M CA -2.443 52.645 55.300 -0.353 0.000 0.871 142 M CB 2.350 34.835 32.600 -0.191 0.000 1.722 142 M HN -0.350 nan 8.290 nan 0.000 0.473 143 P HA 0.240 nan 4.420 nan 0.000 0.271 143 P C 0.044 177.189 177.300 -0.259 0.000 1.244 143 P CA -0.406 62.402 63.100 -0.486 0.000 0.793 143 P CB 0.491 31.864 31.700 -0.545 0.000 0.984 144 R N 0.361 120.720 120.500 -0.236 0.000 2.096 144 R HA -0.095 4.244 4.340 -0.002 0.000 0.235 144 R C 1.965 178.197 176.300 -0.113 0.000 1.127 144 R CA 1.333 57.363 56.100 -0.117 0.000 0.968 144 R CB -1.918 28.286 30.300 -0.159 0.000 0.861 144 R HN 0.563 nan 8.270 nan 0.000 0.440 145 C N 0.554 119.725 119.300 -0.216 0.000 2.396 145 C HA -0.109 4.350 4.460 -0.002 0.000 0.281 145 C C 2.874 177.559 174.990 -0.508 0.000 1.208 145 C CA 0.835 59.649 59.018 -0.339 0.000 1.754 145 C CB -1.469 25.885 27.740 -0.645 0.000 2.044 145 C HN 0.523 nan 8.230 nan 0.000 0.449 146 A N -0.462 121.913 122.820 -0.742 0.000 1.948 146 A HA -0.286 4.033 4.320 -0.002 0.000 0.220 146 A C 2.175 179.678 177.584 -0.135 0.000 1.177 146 A CA 2.209 53.924 52.037 -0.536 0.000 0.636 146 A CB -1.174 17.618 19.000 -0.346 0.000 0.815 146 A HN 0.874 nan 8.150 nan 0.000 0.449 147 H N -1.197 117.772 119.070 -0.169 0.000 2.448 147 H HA -0.005 4.551 4.556 -0.001 0.000 0.292 147 H C 1.485 176.773 175.328 -0.066 0.000 1.035 147 H CA 1.197 57.201 56.048 -0.073 0.000 1.349 147 H CB 0.144 29.925 29.762 0.032 0.000 1.425 147 H HN 0.445 nan 8.280 nan 0.000 0.539 148 N N 0.120 118.762 118.700 -0.096 0.000 2.457 148 N HA -0.052 4.687 4.740 -0.002 0.000 0.180 148 N C 0.299 175.741 175.510 -0.113 0.000 1.050 148 N CA 0.055 53.035 53.050 -0.116 0.000 0.906 148 N CB -0.201 38.258 38.487 -0.048 0.000 0.968 148 N HN 0.148 nan 8.380 nan 0.000 0.445 149 C N -0.201 119.054 119.300 -0.074 0.000 2.634 149 C HA 0.286 4.745 4.460 -0.002 0.000 0.417 149 C C 1.817 176.690 174.990 -0.194 0.000 1.334 149 C CA 0.095 59.090 59.018 -0.037 0.000 1.829 149 C CB -0.100 27.687 27.740 0.079 0.000 2.665 149 C HN 0.553 nan 8.230 nan 0.000 0.614 150 G N 1.677 110.367 108.800 -0.183 0.000 3.441 150 G HA2 0.139 4.098 3.960 -0.002 0.000 0.263 150 G HA3 0.139 4.098 3.960 -0.002 0.000 0.263 150 G C 0.865 175.601 174.900 -0.273 0.000 1.014 150 G CA 0.085 45.024 45.100 -0.268 0.000 0.833 150 G HN 0.685 nan 8.290 nan 0.000 0.514 151 S N 0.407 115.996 115.700 -0.184 0.000 2.578 151 S HA 0.244 4.713 4.470 -0.002 0.000 0.231 151 S C 0.437 175.160 174.600 0.204 0.000 0.994 151 S CA -0.658 57.570 58.200 0.046 0.000 0.956 151 S CB -0.122 63.123 63.200 0.074 0.000 0.870 151 S HN 0.376 nan 8.310 nan 0.000 0.494 152 F N -0.106 119.883 119.950 0.065 0.000 3.091 152 F HA -0.235 4.292 4.527 -0.001 0.000 0.288 152 F C 1.155 176.986 175.800 0.052 0.000 0.907 152 F CA -0.108 57.934 58.000 0.070 0.000 1.028 152 F CB -2.393 36.636 39.000 0.049 0.000 1.022 152 F HN 0.092 nan 8.300 nan 0.000 0.665 153 V N -1.944 118.035 119.914 0.107 0.000 2.488 153 V HA -0.146 3.973 4.120 -0.002 0.000 0.246 153 V C 1.019 177.037 176.094 -0.126 0.000 1.046 153 V CA 1.402 63.665 62.300 -0.062 0.000 1.053 153 V CB -0.271 31.392 31.823 -0.266 0.000 0.679 153 V HN 0.318 nan 8.190 nan 0.000 0.458 154 Y N 0.046 120.404 120.300 0.096 0.000 2.334 154 Y HA 0.554 5.103 4.550 -0.001 0.000 0.328 154 Y C 0.336 176.317 175.900 0.135 0.000 1.130 154 Y CA -0.737 57.428 58.100 0.108 0.000 1.163 154 Y CB 0.905 39.426 38.460 0.102 0.000 1.207 154 Y HN 0.061 nan 8.280 nan 0.000 0.471 155 E N 3.213 123.601 120.200 0.314 0.000 2.325 155 E HA 0.270 4.619 4.350 -0.002 0.000 0.248 155 E C -1.993 174.777 176.600 0.284 0.000 0.912 155 E CA -0.556 55.989 56.400 0.241 0.000 0.782 155 E CB 0.650 30.438 29.700 0.146 0.000 1.264 155 E HN 0.523 nan 8.360 nan 0.000 0.417 156 F N 6.242 126.281 119.950 0.148 0.000 2.415 156 F HA 0.514 5.040 4.527 -0.002 0.000 0.348 156 F C -1.416 174.472 175.800 0.147 0.000 1.119 156 F CA -0.644 57.439 58.000 0.137 0.000 1.069 156 F CB 0.535 39.587 39.000 0.087 0.000 1.124 156 F HN 0.385 nan 8.300 nan 0.000 0.472 157 L N 2.935 123.891 121.223 -0.444 0.000 2.479 157 L HA 0.629 4.968 4.340 -0.002 0.000 0.255 157 L C -1.559 175.170 176.870 -0.234 0.000 1.026 157 L CA -1.288 53.421 54.840 -0.219 0.000 0.842 157 L CB 1.867 43.898 42.059 -0.046 0.000 1.444 157 L HN 0.514 nan 8.230 nan 0.000 0.409 158 K N 0.354 120.695 120.400 -0.098 0.000 2.559 158 K HA 0.743 5.062 4.320 -0.002 0.000 0.249 158 K C -1.100 175.460 176.600 -0.066 0.000 0.958 158 K CA -0.100 56.088 56.287 -0.164 0.000 0.901 158 K CB 1.433 33.763 32.500 -0.283 0.000 1.124 158 K HN 0.981 nan 8.250 nan 0.000 0.437 159 T N 0.585 115.159 114.554 0.034 0.000 2.647 159 T HA 0.372 4.721 4.350 -0.002 0.000 0.295 159 T C -0.852 173.905 174.700 0.095 0.000 1.126 159 T CA -0.427 61.693 62.100 0.033 0.000 1.040 159 T CB 1.075 69.941 68.868 -0.004 0.000 1.472 159 T HN 0.619 nan 8.240 nan 0.000 0.500 160 T N 0.579 115.155 114.554 0.036 0.000 2.882 160 T HA 0.455 4.804 4.350 -0.002 0.000 0.287 160 T C -1.971 172.755 174.700 0.044 0.000 1.014 160 T CA -1.245 60.883 62.100 0.046 0.000 1.049 160 T CB 0.801 69.671 68.868 0.004 0.000 1.001 160 T HN 0.306 nan 8.240 nan 0.000 0.525 161 P HA -0.042 nan 4.420 nan 0.000 0.218 161 P C 1.161 178.429 177.300 -0.053 0.000 1.149 161 P CA 0.882 64.017 63.100 0.057 0.000 0.817 161 P CB 0.090 31.852 31.700 0.104 0.000 0.785 162 E N -0.194 119.985 120.200 -0.036 0.000 2.051 162 E HA -0.129 4.220 4.350 -0.002 0.000 0.192 162 E C 2.152 178.697 176.600 -0.090 0.000 0.991 162 E CA 1.581 57.951 56.400 -0.051 0.000 0.799 162 E CB -1.345 28.337 29.700 -0.030 0.000 0.748 162 E HN 0.129 nan 8.360 nan 0.000 0.449 163 A N 0.454 123.214 122.820 -0.099 0.000 1.902 163 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 163 A C 2.176 179.638 177.584 -0.205 0.000 1.181 163 A CA 1.831 53.795 52.037 -0.122 0.000 0.623 163 A CB -0.483 18.459 19.000 -0.097 0.000 0.818 163 A HN 0.253 nan 8.150 nan 0.000 0.443 164 M N 0.219 119.626 119.600 -0.322 0.000 2.117 164 M HA 0.002 4.481 4.480 -0.002 0.000 0.262 164 M C 2.156 178.211 176.300 -0.408 0.000 1.065 164 M CA 1.631 56.611 55.300 -0.532 0.000 1.114 164 M CB -0.657 31.292 32.600 -1.085 0.000 1.361 164 M HN 0.375 nan 8.290 nan 0.000 0.408 165 A N -0.104 122.554 122.820 -0.270 0.000 1.908 165 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 165 A C 2.275 179.769 177.584 -0.150 0.000 1.181 165 A CA 2.217 54.151 52.037 -0.173 0.000 0.627 165 A CB -0.886 18.060 19.000 -0.090 0.000 0.818 165 A HN 0.617 nan 8.150 nan 0.000 0.445 166 K N -0.213 120.106 120.400 -0.134 0.000 2.026 166 K HA -0.188 4.131 4.320 -0.002 0.000 0.208 166 K C 2.192 178.722 176.600 -0.118 0.000 1.048 166 K CA 1.796 58.022 56.287 -0.102 0.000 0.929 166 K CB -0.220 32.230 32.500 -0.083 0.000 0.713 166 K HN 0.427 nan 8.250 nan 0.000 0.439 167 K N 0.425 120.727 120.400 -0.162 0.000 2.063 167 K HA -0.124 4.196 4.320 -0.002 0.000 0.208 167 K C 1.901 178.394 176.600 -0.178 0.000 1.048 167 K CA 1.426 57.615 56.287 -0.164 0.000 0.928 167 K CB 0.008 32.384 32.500 -0.206 0.000 0.713 167 K HN 0.018 nan 8.250 nan 0.000 0.442 168 V N 1.400 121.162 119.914 -0.253 0.000 2.332 168 V HA -0.259 3.860 4.120 -0.002 0.000 0.248 168 V C 2.325 178.362 176.094 -0.095 0.000 1.055 168 V CA 2.270 64.429 62.300 -0.234 0.000 1.038 168 V CB -0.464 31.188 31.823 -0.286 0.000 0.651 168 V HN 0.484 nan 8.190 nan 0.000 0.450 169 E N -0.101 120.054 120.200 -0.076 0.000 2.107 169 E HA -0.202 4.147 4.350 -0.002 0.000 0.191 169 E C 2.176 178.762 176.600 -0.023 0.000 0.982 169 E CA 1.111 57.492 56.400 -0.032 0.000 0.809 169 E CB -0.019 29.664 29.700 -0.028 0.000 0.756 169 E HN 0.721 nan 8.360 nan 0.000 0.459 170 E N 0.342 120.520 120.200 -0.037 0.000 2.110 170 E HA -0.177 4.173 4.350 -0.002 0.000 0.193 170 E C 1.529 178.123 176.600 -0.010 0.000 0.988 170 E CA 1.141 57.527 56.400 -0.024 0.000 0.804 170 E CB 0.030 29.710 29.700 -0.033 0.000 0.745 170 E HN 0.339 nan 8.360 nan 0.000 0.458 171 E N -0.461 119.729 120.200 -0.016 0.000 2.481 171 E HA 0.118 4.467 4.350 -0.002 0.000 0.198 171 E C 0.475 177.096 176.600 0.035 0.000 1.027 171 E CA 0.147 56.551 56.400 0.008 0.000 0.900 171 E CB 0.899 30.598 29.700 -0.003 0.000 0.993 171 E HN 0.288 nan 8.360 nan 0.000 0.482 172 G N 2.352 111.169 108.800 0.029 0.000 2.323 172 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.292 172 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.292 172 G C 0.118 175.076 174.900 0.096 0.000 1.040 172 G CA 0.072 45.209 45.100 0.061 0.000 0.942 172 G HN 0.168 nan 8.290 nan 0.000 0.506 173 L N -0.754 120.514 121.223 0.075 0.000 2.439 173 L HA 0.509 4.848 4.340 -0.002 0.000 0.269 173 L C 0.846 177.861 176.870 0.241 0.000 1.179 173 L CA 0.121 55.047 54.840 0.142 0.000 0.828 173 L CB 0.579 42.668 42.059 0.051 0.000 1.106 173 L HN 0.367 nan 8.230 nan 0.000 0.467 174 E N 0.703 121.087 120.200 0.306 0.000 2.410 174 E HA 0.642 4.991 4.350 -0.002 0.000 0.269 174 E C -1.271 175.514 176.600 0.307 0.000 0.937 174 E CA -0.822 55.753 56.400 0.290 0.000 0.793 174 E CB 2.811 32.650 29.700 0.233 0.000 1.314 174 E HN 0.387 nan 8.360 nan 0.000 0.447 175 V N -1.785 118.257 119.914 0.214 0.000 3.046 175 V HA 0.599 4.718 4.120 -0.002 0.000 0.316 175 V C -0.247 175.965 176.094 0.196 0.000 1.104 175 V CA -1.034 61.363 62.300 0.160 0.000 1.006 175 V CB 1.262 33.074 31.823 -0.019 0.000 1.058 175 V HN 0.594 nan 8.190 nan 0.000 0.440 176 I N 1.659 122.358 120.570 0.215 0.000 2.474 176 I HA 0.307 4.476 4.170 -0.002 0.000 0.287 176 I C 0.665 176.963 176.117 0.302 0.000 1.048 176 I CA -0.352 61.080 61.300 0.220 0.000 1.383 176 I CB 0.797 38.938 38.000 0.235 0.000 1.412 176 I HN 0.821 nan 8.210 nan 0.000 0.531 177 K N 4.133 124.651 120.400 0.197 0.000 3.689 177 K HA -0.180 4.139 4.320 -0.002 0.000 0.276 177 K C -2.114 174.566 176.600 0.133 0.000 0.932 177 K CA -0.247 56.115 56.287 0.125 0.000 0.758 177 K CB -0.955 31.556 32.500 0.019 0.000 1.500 177 K HN 0.478 nan 8.250 nan 0.000 0.448 178 P HA -0.248 nan 4.420 nan 0.000 0.217 178 P C 1.292 178.639 177.300 0.078 0.000 1.150 178 P CA 1.231 64.395 63.100 0.106 0.000 0.832 178 P CB 0.085 31.846 31.700 0.101 0.000 0.787 179 E N 0.517 120.751 120.200 0.057 0.000 2.331 179 E HA -0.175 4.174 4.350 -0.002 0.000 0.199 179 E C 1.639 178.253 176.600 0.024 0.000 1.008 179 E CA 1.106 57.527 56.400 0.036 0.000 0.843 179 E CB -1.251 28.463 29.700 0.024 0.000 0.761 179 E HN 0.324 nan 8.360 nan 0.000 0.507 180 L N 0.078 121.314 121.223 0.022 0.000 2.313 180 L HA 0.098 4.437 4.340 -0.002 0.000 0.214 180 L C 1.677 178.566 176.870 0.031 0.000 1.119 180 L CA 0.611 55.452 54.840 0.003 0.000 0.809 180 L CB -0.533 41.497 42.059 -0.048 0.000 0.933 180 L HN 0.380 nan 8.230 nan 0.000 0.449 181 G N 0.459 109.292 108.800 0.056 0.000 2.160 181 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.251 181 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.251 181 G C 0.925 175.869 174.900 0.073 0.000 1.008 181 G CA 0.729 45.866 45.100 0.060 0.000 0.724 181 G HN 0.415 nan 8.290 nan 0.000 0.514 182 T N -2.201 112.415 114.554 0.103 0.000 3.055 182 T HA 0.242 4.591 4.350 -0.002 0.000 0.265 182 T C 1.025 175.780 174.700 0.092 0.000 1.111 182 T CA 1.119 63.288 62.100 0.117 0.000 1.118 182 T CB -0.129 68.867 68.868 0.213 0.000 0.909 182 T HN 0.920 nan 8.240 nan 0.000 0.501 183 K N 1.268 121.719 120.400 0.085 0.000 4.361 183 K HA -0.096 4.223 4.320 -0.002 0.000 0.294 183 K C -2.792 173.813 176.600 0.008 0.000 0.970 183 K CA -0.129 56.192 56.287 0.058 0.000 0.913 183 K CB -1.372 31.175 32.500 0.078 0.000 1.583 183 K HN 0.385 nan 8.250 nan 0.000 0.438 184 P HA -0.060 nan 4.420 nan 0.000 0.269 184 P C 0.257 177.423 177.300 -0.225 0.000 1.215 184 P CA -0.053 62.947 63.100 -0.166 0.000 0.780 184 P CB 0.497 32.047 31.700 -0.251 0.000 0.898 185 R N 0.517 120.955 120.500 -0.103 0.000 2.432 185 R HA 0.256 4.595 4.340 -0.002 0.000 0.260 185 R C -0.709 175.629 176.300 0.063 0.000 0.935 185 R CA -0.073 56.072 56.100 0.074 0.000 1.080 185 R CB -0.104 30.233 30.300 0.061 0.000 1.155 185 R HN 0.125 nan 8.270 nan 0.000 0.531 186 V N 2.509 122.323 119.914 -0.167 0.000 2.328 186 V HA 0.324 4.443 4.120 -0.002 0.000 0.278 186 V C -1.018 174.848 176.094 -0.379 0.000 1.021 186 V CA -0.664 61.549 62.300 -0.144 0.000 0.838 186 V CB 0.432 32.181 31.823 -0.124 0.000 0.999 186 V HN 0.103 nan 8.190 nan 0.000 0.447 187 Y N 3.777 123.961 120.300 -0.193 0.000 2.496 187 Y HA 0.658 5.207 4.550 -0.002 0.000 0.331 187 Y C -0.405 175.243 175.900 -0.421 0.000 1.140 187 Y CA -0.813 57.178 58.100 -0.181 0.000 1.166 187 Y CB 1.535 39.968 38.460 -0.045 0.000 1.249 187 Y HN 0.498 nan 8.280 nan 0.000 0.479 188 Y N 0.768 121.185 120.300 0.194 0.000 2.409 188 Y HA 0.417 4.966 4.550 -0.002 0.000 0.343 188 Y C -0.175 175.791 175.900 0.110 0.000 0.973 188 Y CA -1.302 56.861 58.100 0.104 0.000 1.064 188 Y CB 1.865 40.355 38.460 0.050 0.000 1.207 188 Y HN 0.359 nan 8.280 nan 0.000 0.452 189 K N 2.699 123.224 120.400 0.208 0.000 2.159 189 K HA 0.298 4.618 4.320 -0.002 0.000 0.266 189 K C -0.235 176.442 176.600 0.128 0.000 0.975 189 K CA -0.312 56.066 56.287 0.151 0.000 0.865 189 K CB 0.485 33.044 32.500 0.099 0.000 1.087 189 K HN 0.822 nan 8.250 nan 0.000 0.446 190 N N 2.733 121.516 118.700 0.139 0.000 2.747 190 N HA -0.217 4.522 4.740 -0.002 0.000 0.249 190 N C 0.489 175.896 175.510 -0.171 0.000 1.107 190 N CA 0.476 53.529 53.050 0.005 0.000 0.707 190 N CB -0.965 37.471 38.487 -0.084 0.000 1.054 190 N HN 0.561 nan 8.380 nan 0.000 0.555 191 L N 0.641 121.897 121.223 0.054 0.000 2.261 191 L HA -0.143 4.196 4.340 -0.002 0.000 0.216 191 L C 2.287 179.179 176.870 0.037 0.000 1.114 191 L CA 1.748 56.618 54.840 0.050 0.000 0.777 191 L CB -0.686 41.453 42.059 0.133 0.000 0.910 191 L HN 0.456 nan 8.230 nan 0.000 0.440 192 Y N -1.869 118.501 120.300 0.117 0.000 2.315 192 Y HA -0.172 4.377 4.550 -0.002 0.000 0.288 192 Y C 2.285 178.247 175.900 0.102 0.000 1.154 192 Y CA 0.913 59.074 58.100 0.102 0.000 1.229 192 Y CB -0.988 37.526 38.460 0.089 0.000 0.980 192 Y HN -0.004 nan 8.280 nan 0.000 0.540 193 R N -0.221 119.930 120.500 -0.582 0.000 2.127 193 R HA -0.161 4.178 4.340 -0.002 0.000 0.238 193 R C 1.969 178.248 176.300 -0.036 0.000 1.134 193 R CA 1.653 57.571 56.100 -0.303 0.000 0.975 193 R CB -1.043 29.040 30.300 -0.362 0.000 0.865 193 R HN 0.538 nan 8.270 nan 0.000 0.447 194 F N 1.131 120.994 119.950 -0.145 0.000 2.317 194 F HA 0.057 4.583 4.527 -0.002 0.000 0.290 194 F C 1.867 177.637 175.800 -0.050 0.000 1.075 194 F CA 0.830 58.769 58.000 -0.102 0.000 1.380 194 F CB 0.309 39.230 39.000 -0.132 0.000 1.093 194 F HN -0.061 nan 8.300 nan 0.000 0.524 195 E N -0.305 119.955 120.200 0.100 0.000 2.340 195 E HA 0.009 4.358 4.350 -0.002 0.000 0.194 195 E C 0.482 177.103 176.600 0.036 0.000 0.996 195 E CA 0.292 56.724 56.400 0.053 0.000 0.869 195 E CB 0.308 30.085 29.700 0.128 0.000 0.835 195 E HN 0.120 nan 8.360 nan 0.000 0.493 196 K N 0.661 121.114 120.400 0.089 0.000 2.450 196 K HA 0.385 4.704 4.320 -0.002 0.000 0.248 196 K C 0.103 176.747 176.600 0.074 0.000 1.056 196 K CA -0.578 55.771 56.287 0.102 0.000 0.974 196 K CB 0.617 33.225 32.500 0.181 0.000 1.334 196 K HN -0.099 nan 8.250 nan 0.000 0.516 197 N N -0.433 118.309 118.700 0.069 0.000 2.761 197 N HA 0.429 5.168 4.740 -0.002 0.000 0.283 197 N C -1.098 174.459 175.510 0.079 0.000 1.377 197 N CA -0.413 52.639 53.050 0.003 0.000 0.791 197 N CB 1.814 40.241 38.487 -0.100 0.000 1.540 197 N HN 0.476 nan 8.380 nan 0.000 0.539 198 Y N -2.759 117.534 120.300 -0.013 0.000 2.655 198 Y HA 0.758 5.307 4.550 -0.001 0.000 0.336 198 Y C -1.280 174.605 175.900 -0.024 0.000 1.154 198 Y CA -1.126 56.968 58.100 -0.010 0.000 1.055 198 Y CB 0.734 39.197 38.460 0.006 0.000 1.295 198 Y HN 0.183 nan 8.280 nan 0.000 0.465 199 V N 1.152 121.232 119.914 0.277 0.000 2.656 199 V HA 0.833 4.952 4.120 -0.002 0.000 0.307 199 V C -1.053 175.165 176.094 0.206 0.000 1.051 199 V CA 0.183 62.599 62.300 0.193 0.000 0.893 199 V CB 1.765 33.714 31.823 0.209 0.000 0.999 199 V HN 1.202 nan 8.190 nan 0.000 0.426 200 T N 4.063 118.613 114.554 -0.007 0.000 2.816 200 T HA 0.932 5.281 4.350 -0.002 0.000 0.299 200 T C -0.933 173.403 174.700 -0.605 0.000 1.230 200 T CA 0.280 62.113 62.100 -0.446 0.000 1.007 200 T CB 1.731 70.442 68.868 -0.262 0.000 1.289 200 T HN 1.992 nan 8.240 nan 0.000 0.508 201 A N 0.235 122.466 122.820 -0.982 0.000 2.490 201 A HA 0.779 5.098 4.320 -0.002 0.000 0.292 201 A C -0.670 176.612 177.584 -0.504 0.000 1.047 201 A CA -0.290 51.382 52.037 -0.608 0.000 0.632 201 A CB 0.600 19.410 19.000 -0.316 0.000 1.323 201 A HN 1.361 nan 8.150 nan 0.000 0.448 202 G N -0.085 108.571 108.800 -0.239 0.000 2.609 202 G HA2 0.609 4.568 3.960 -0.002 0.000 0.308 202 G HA3 0.609 4.568 3.960 -0.002 0.000 0.308 202 G C -1.291 173.722 174.900 0.188 0.000 1.369 202 G CA -0.369 44.725 45.100 -0.010 0.000 0.958 202 G HN 0.518 nan 8.290 nan 0.000 0.499 203 I N 1.876 122.571 120.570 0.207 0.000 2.331 203 I HA 0.389 4.558 4.170 -0.002 0.000 0.292 203 I C 0.050 176.276 176.117 0.182 0.000 0.998 203 I CA -0.382 61.031 61.300 0.187 0.000 1.267 203 I CB 1.593 39.722 38.000 0.215 0.000 1.386 203 I HN 0.211 nan 8.210 nan 0.000 0.476 204 L N 6.584 127.863 121.223 0.093 0.000 2.341 204 L HA 0.686 5.025 4.340 -0.002 0.000 0.278 204 L C -0.908 175.958 176.870 -0.007 0.000 1.005 204 L CA -0.922 53.942 54.840 0.041 0.000 0.818 204 L CB 1.883 43.906 42.059 -0.061 0.000 1.259 204 L HN 0.179 nan 8.230 nan 0.000 0.418 205 V N 2.673 122.596 119.914 0.015 0.000 2.444 205 V HA 0.250 4.370 4.120 -0.002 0.000 0.294 205 V C 0.015 176.104 176.094 -0.010 0.000 1.022 205 V CA -0.414 61.847 62.300 -0.064 0.000 0.850 205 V CB 1.356 33.056 31.823 -0.205 0.000 0.992 205 V HN 0.905 nan 8.190 nan 0.000 0.426 206 Q N 3.350 123.132 119.800 -0.030 0.000 2.475 206 Q HA -0.269 4.070 4.340 -0.002 0.000 0.280 206 Q C 1.241 177.233 176.000 -0.014 0.000 1.234 206 Q CA 0.836 56.630 55.803 -0.015 0.000 0.873 206 Q CB -1.381 27.358 28.738 0.001 0.000 1.256 206 Q HN 1.629 nan 8.270 nan 0.000 0.475 207 G N -0.895 107.884 108.800 -0.034 0.000 2.184 207 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.264 207 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.264 207 G C -0.231 174.637 174.900 -0.053 0.000 0.975 207 G CA 0.391 45.458 45.100 -0.056 0.000 0.642 207 G HN 0.434 nan 8.290 nan 0.000 0.536 208 D N -0.526 119.869 120.400 -0.007 0.000 2.575 208 D HA 0.458 5.097 4.640 -0.002 0.000 0.236 208 D C 0.541 176.883 176.300 0.070 0.000 1.075 208 D CA -0.296 53.716 54.000 0.020 0.000 0.860 208 D CB 1.502 42.328 40.800 0.045 0.000 1.475 208 D HN 0.150 nan 8.370 nan 0.000 0.474 209 C N 1.800 121.145 119.300 0.075 0.000 2.590 209 C HA 0.015 4.474 4.460 -0.002 0.000 0.411 209 C C 0.484 175.574 174.990 0.167 0.000 1.420 209 C CA -0.238 58.857 59.018 0.128 0.000 1.643 209 C CB -1.699 26.119 27.740 0.130 0.000 2.528 209 C HN 0.362 nan 8.230 nan 0.000 0.606 210 F N 3.705 123.683 119.950 0.046 0.000 2.385 210 F HA 0.357 4.881 4.527 -0.004 0.000 0.360 210 F C 0.351 176.183 175.800 0.054 0.000 1.122 210 F CA -0.417 57.609 58.000 0.043 0.000 1.090 210 F CB 0.381 39.404 39.000 0.039 0.000 1.150 210 F HN 0.684 nan 8.300 nan 0.000 0.472 211 E N 4.018 123.908 120.200 -0.516 0.000 2.249 211 E HA 0.469 4.818 4.350 -0.002 0.000 0.280 211 E C 0.746 177.020 176.600 -0.545 0.000 1.016 211 E CA 0.273 56.460 56.400 -0.355 0.000 0.830 211 E CB 1.011 30.591 29.700 -0.200 0.000 1.081 211 E HN 0.989 nan 8.360 nan 0.000 0.395 212 G N 2.501 111.176 108.800 -0.208 0.000 2.141 212 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.242 212 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.242 212 G C 0.223 175.169 174.900 0.076 0.000 0.982 212 G CA -0.020 45.016 45.100 -0.107 0.000 0.662 212 G HN 0.807 nan 8.290 nan 0.000 0.527 213 A N 0.018 122.978 122.820 0.232 0.000 2.462 213 A HA 0.595 4.914 4.320 -0.002 0.000 0.243 213 A C 0.606 178.299 177.584 0.182 0.000 1.076 213 A CA 0.407 52.678 52.037 0.390 0.000 0.773 213 A CB 0.333 19.601 19.000 0.446 0.000 1.010 213 A HN 0.423 nan 8.150 nan 0.000 0.493 214 K N 1.365 121.848 120.400 0.139 0.000 2.248 214 K HA 0.481 4.800 4.320 -0.002 0.000 0.281 214 K C -1.112 175.510 176.600 0.038 0.000 1.054 214 K CA -0.268 56.066 56.287 0.079 0.000 0.903 214 K CB 1.367 33.908 32.500 0.068 0.000 1.077 214 K HN 0.411 nan 8.250 nan 0.000 0.474 215 V N 3.433 123.354 119.914 0.011 0.000 2.495 215 V HA 0.416 4.535 4.120 -0.002 0.000 0.298 215 V C -0.373 175.757 176.094 0.059 0.000 1.031 215 V CA -0.987 61.279 62.300 -0.058 0.000 0.871 215 V CB 1.826 33.423 31.823 -0.377 0.000 0.988 215 V HN 0.416 nan 8.190 nan 0.000 0.432 216 V N 5.191 125.098 119.914 -0.012 0.000 2.656 216 V HA 0.523 4.642 4.120 -0.002 0.000 0.307 216 V C -0.741 175.232 176.094 -0.201 0.000 1.051 216 V CA -0.644 61.597 62.300 -0.097 0.000 0.893 216 V CB 2.019 33.805 31.823 -0.062 0.000 0.999 216 V HN 0.708 nan 8.190 nan 0.000 0.426 217 L N 5.363 126.313 121.223 -0.454 0.000 2.287 217 L HA 0.635 4.974 4.340 -0.002 0.000 0.287 217 L C -0.314 176.455 176.870 -0.168 0.000 1.022 217 L CA 0.249 54.848 54.840 -0.402 0.000 0.814 217 L CB 0.967 42.514 42.059 -0.854 0.000 1.217 217 L HN 0.607 nan 8.230 nan 0.000 0.420 218 K N 2.799 123.185 120.400 -0.024 0.000 2.328 218 K HA 0.781 5.100 4.320 -0.002 0.000 0.246 218 K C -1.105 175.530 176.600 0.058 0.000 0.955 218 K CA -0.758 55.532 56.287 0.006 0.000 0.817 218 K CB 2.114 34.605 32.500 -0.016 0.000 1.208 218 K HN 0.663 nan 8.250 nan 0.000 0.432 219 S N -0.541 115.151 115.700 -0.014 0.000 2.677 219 S HA 0.529 4.998 4.470 -0.002 0.000 0.283 219 S C 0.535 175.069 174.600 -0.109 0.000 1.159 219 S CA -0.124 57.994 58.200 -0.137 0.000 1.001 219 S CB 1.380 64.422 63.200 -0.263 0.000 1.032 219 S HN 0.940 nan 8.310 nan 0.000 0.487 220 G N 1.751 110.485 108.800 -0.111 0.000 2.189 220 G HA2 0.102 4.061 3.960 -0.002 0.000 0.267 220 G HA3 0.102 4.061 3.960 -0.002 0.000 0.267 220 G C 1.296 176.164 174.900 -0.053 0.000 0.975 220 G CA 0.862 45.915 45.100 -0.079 0.000 0.644 220 G HN 2.505 nan 8.290 nan 0.000 0.537 221 G N -1.074 107.698 108.800 -0.047 0.000 2.218 221 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.216 221 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.216 221 G C 0.233 175.115 174.900 -0.031 0.000 0.994 221 G CA 0.892 45.971 45.100 -0.034 0.000 0.637 221 G HN 1.718 nan 8.290 nan 0.000 0.505 222 K N 0.848 121.228 120.400 -0.034 0.000 2.203 222 K HA 0.707 5.026 4.320 -0.002 0.000 0.251 222 K C -0.239 176.341 176.600 -0.034 0.000 0.944 222 K CA -0.870 55.399 56.287 -0.031 0.000 0.829 222 K CB 2.373 34.856 32.500 -0.028 0.000 1.125 222 K HN 0.167 nan 8.250 nan 0.000 0.430 223 E N 1.767 121.943 120.200 -0.039 0.000 2.415 223 E HA -0.031 4.318 4.350 -0.002 0.000 0.263 223 E C -0.120 176.445 176.600 -0.058 0.000 0.995 223 E CA -0.199 56.167 56.400 -0.058 0.000 0.915 223 E CB 0.760 30.425 29.700 -0.058 0.000 0.951 223 E HN 0.528 nan 8.360 nan 0.000 0.449 224 V N 3.334 123.197 119.914 -0.084 0.000 3.455 224 V HA 0.355 4.474 4.120 -0.002 0.000 0.250 224 V C 0.250 176.262 176.094 -0.135 0.000 1.230 224 V CA 0.773 63.032 62.300 -0.068 0.000 1.105 224 V CB 0.472 32.298 31.823 0.006 0.000 0.850 224 V HN 0.729 nan 8.190 nan 0.000 0.461 225 A N -0.060 122.604 122.820 -0.260 0.000 2.601 225 A HA 0.819 5.138 4.320 -0.002 0.000 0.291 225 A C -0.724 176.639 177.584 -0.369 0.000 1.075 225 A CA 0.251 52.100 52.037 -0.312 0.000 0.671 225 A CB 1.677 20.416 19.000 -0.436 0.000 1.277 225 A HN 0.485 nan 8.150 nan 0.000 0.417 226 S N -0.575 115.067 115.700 -0.096 0.000 2.570 226 S HA 1.033 5.502 4.470 -0.002 0.000 0.270 226 S C -0.537 174.230 174.600 0.279 0.000 1.149 226 S CA 0.016 58.256 58.200 0.067 0.000 0.837 226 S CB 1.360 64.570 63.200 0.017 0.000 1.124 226 S HN 2.720 nan 8.310 nan 0.000 0.465 227 A N 0.793 123.773 122.820 0.268 0.000 2.515 227 A HA 0.736 5.055 4.320 -0.002 0.000 0.292 227 A C -1.908 175.737 177.584 0.102 0.000 1.065 227 A CA -0.905 51.239 52.037 0.179 0.000 0.641 227 A CB 0.769 19.881 19.000 0.186 0.000 1.306 227 A HN 0.836 nan 8.150 nan 0.000 0.441 228 E N 0.899 121.144 120.200 0.075 0.000 2.199 228 E HA 0.528 4.877 4.350 -0.002 0.000 0.269 228 E C -0.307 176.335 176.600 0.070 0.000 0.899 228 E CA -0.614 55.826 56.400 0.067 0.000 0.772 228 E CB 1.924 31.654 29.700 0.051 0.000 1.155 228 E HN 0.814 nan 8.360 nan 0.000 0.408 229 T N 0.647 115.260 114.554 0.097 0.000 2.932 229 T HA 0.031 4.380 4.350 -0.002 0.000 0.312 229 T C 0.456 175.182 174.700 0.044 0.000 1.071 229 T CA -0.785 61.380 62.100 0.109 0.000 1.128 229 T CB 0.321 69.291 68.868 0.171 0.000 0.984 229 T HN 0.511 nan 8.240 nan 0.000 0.549 230 N N 1.388 120.101 118.700 0.023 0.000 2.374 230 N HA 0.188 4.927 4.740 -0.002 0.000 0.284 230 N C 0.819 176.310 175.510 -0.031 0.000 1.280 230 N CA -1.181 51.873 53.050 0.006 0.000 0.963 230 N CB -0.335 38.137 38.487 -0.026 0.000 1.141 230 N HN 0.701 nan 8.380 nan 0.000 0.565 231 F N -2.986 116.892 119.950 -0.120 0.000 2.546 231 F HA 0.279 4.806 4.527 -0.001 0.000 0.298 231 F C 0.945 176.595 175.800 -0.250 0.000 1.120 231 F CA 0.115 57.980 58.000 -0.225 0.000 1.456 231 F CB -0.635 38.175 39.000 -0.317 0.000 1.088 231 F HN 0.252 nan 8.300 nan 0.000 0.572 232 F N 1.059 120.683 119.950 -0.543 0.000 2.693 232 F HA 0.381 4.909 4.527 0.003 0.000 0.303 232 F C 1.889 177.620 175.800 -0.116 0.000 1.097 232 F CA 0.283 58.073 58.000 -0.350 0.000 1.330 232 F CB 0.208 38.931 39.000 -0.461 0.000 1.067 232 F HN 0.204 nan 8.300 nan 0.000 0.565 233 G N 1.116 109.953 108.800 0.062 0.000 2.179 233 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.257 233 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.257 233 G C -0.062 174.908 174.900 0.116 0.000 1.010 233 G CA 0.004 45.181 45.100 0.128 0.000 0.736 233 G HN 0.429 nan 8.290 nan 0.000 0.513 234 E N -0.865 119.355 120.200 0.033 0.000 2.222 234 E HA 0.734 5.083 4.350 -0.002 0.000 0.267 234 E C -0.103 176.472 176.600 -0.041 0.000 0.963 234 E CA -0.783 55.567 56.400 -0.084 0.000 0.837 234 E CB 1.296 30.883 29.700 -0.189 0.000 1.183 234 E HN 0.549 nan 8.360 nan 0.000 0.403 235 F N -0.908 118.931 119.950 -0.185 0.000 2.613 235 F HA 0.690 5.215 4.527 -0.003 0.000 0.314 235 F C -1.114 174.443 175.800 -0.406 0.000 1.075 235 F CA -1.203 56.607 58.000 -0.318 0.000 0.945 235 F CB 1.635 40.400 39.000 -0.393 0.000 1.310 235 F HN 0.230 nan 8.300 nan 0.000 0.467 236 K N 2.718 122.919 120.400 -0.333 0.000 2.656 236 K HA 0.438 4.757 4.320 -0.002 0.000 0.253 236 K C -2.449 174.010 176.600 -0.234 0.000 1.002 236 K CA -0.409 55.676 56.287 -0.336 0.000 0.880 236 K CB 1.133 33.425 32.500 -0.347 0.000 1.232 236 K HN 0.757 nan 8.250 nan 0.000 0.456 237 F N 3.223 123.275 119.950 0.169 0.000 2.334 237 F HA 0.251 4.777 4.527 -0.002 0.000 0.367 237 F C 0.721 176.571 175.800 0.083 0.000 1.115 237 F CA -0.692 57.365 58.000 0.095 0.000 1.116 237 F CB 1.042 40.088 39.000 0.077 0.000 1.230 237 F HN 0.477 nan 8.300 nan 0.000 0.484 238 D N 1.737 122.263 120.400 0.211 0.000 2.549 238 D HA 0.559 5.198 4.640 -0.002 0.000 0.270 238 D C 0.354 176.702 176.300 0.080 0.000 1.181 238 D CA 0.241 54.357 54.000 0.194 0.000 1.070 238 D CB 1.681 42.598 40.800 0.195 0.000 1.154 238 D HN 0.597 nan 8.370 nan 0.000 0.602 239 A N -0.035 122.863 122.820 0.130 0.000 2.869 239 A HA -0.192 4.127 4.320 -0.002 0.000 0.280 239 A C -0.177 177.439 177.584 0.054 0.000 1.458 239 A CA 0.695 52.765 52.037 0.055 0.000 0.776 239 A CB -2.318 16.530 19.000 -0.253 0.000 1.028 239 A HN 0.361 nan 8.150 nan 0.000 0.547 240 L N 0.673 121.933 121.223 0.060 0.000 2.292 240 L HA 0.403 4.742 4.340 -0.002 0.000 0.284 240 L C 0.382 177.314 176.870 0.103 0.000 1.065 240 L CA -0.889 53.968 54.840 0.029 0.000 0.806 240 L CB 0.818 42.777 42.059 -0.167 0.000 1.175 240 L HN 0.291 nan 8.230 nan 0.000 0.431 241 D N 1.644 122.151 120.400 0.178 0.000 2.354 241 D HA 0.140 4.779 4.640 -0.002 0.000 0.247 241 D C -0.064 176.357 176.300 0.202 0.000 1.138 241 D CA -0.319 53.774 54.000 0.155 0.000 0.958 241 D CB 0.755 41.632 40.800 0.129 0.000 1.144 241 D HN 0.392 nan 8.370 nan 0.000 0.458 242 N N -0.146 118.629 118.700 0.125 0.000 2.453 242 N HA 0.426 5.165 4.740 -0.002 0.000 0.253 242 N C 0.642 176.215 175.510 0.105 0.000 1.252 242 N CA 0.271 53.392 53.050 0.117 0.000 0.917 242 N CB 1.095 39.615 38.487 0.055 0.000 1.117 242 N HN 0.626 nan 8.380 nan 0.000 0.442 243 G N -0.359 108.499 108.800 0.096 0.000 2.362 243 G HA2 0.019 3.978 3.960 -0.002 0.000 0.288 243 G HA3 0.019 3.978 3.960 -0.002 0.000 0.288 243 G C -1.732 173.139 174.900 -0.048 0.000 1.305 243 G CA -0.788 44.286 45.100 -0.043 0.000 0.910 243 G HN 0.556 nan 8.290 nan 0.000 0.518 244 E N -0.589 119.484 120.200 -0.212 0.000 2.179 244 E HA 0.708 5.057 4.350 -0.002 0.000 0.275 244 E C -1.287 175.130 176.600 -0.305 0.000 0.945 244 E CA -0.727 55.603 56.400 -0.116 0.000 0.792 244 E CB 1.198 30.855 29.700 -0.072 0.000 1.125 244 E HN 0.447 nan 8.360 nan 0.000 0.397 245 Y N 0.700 121.005 120.300 0.008 0.000 2.634 245 Y HA 0.436 4.985 4.550 -0.001 0.000 0.340 245 Y C -0.205 175.702 175.900 0.011 0.000 1.058 245 Y CA -0.862 57.240 58.100 0.004 0.000 1.081 245 Y CB 2.545 41.014 38.460 0.015 0.000 1.295 245 Y HN 0.328 nan 8.280 nan 0.000 0.487 246 T N 1.612 116.271 114.554 0.174 0.000 2.848 246 T HA 0.569 4.918 4.350 -0.002 0.000 0.285 246 T C -1.229 173.529 174.700 0.095 0.000 0.995 246 T CA -0.637 61.523 62.100 0.099 0.000 0.970 246 T CB 1.289 70.179 68.868 0.036 0.000 0.976 246 T HN 0.312 nan 8.240 nan 0.000 0.441 247 V N 3.741 123.722 119.914 0.112 0.000 2.398 247 V HA 0.428 4.547 4.120 -0.002 0.000 0.286 247 V C -0.094 176.050 176.094 0.084 0.000 1.026 247 V CA -0.706 61.665 62.300 0.117 0.000 0.868 247 V CB 1.509 33.470 31.823 0.229 0.000 0.982 247 V HN 0.845 nan 8.190 nan 0.000 0.443 248 E N 5.290 125.513 120.200 0.038 0.000 2.176 248 E HA 0.642 4.991 4.350 -0.002 0.000 0.267 248 E C -1.231 175.392 176.600 0.038 0.000 0.893 248 E CA -0.533 55.890 56.400 0.038 0.000 0.761 248 E CB 2.696 32.401 29.700 0.007 0.000 1.133 248 E HN 0.525 nan 8.360 nan 0.000 0.409 249 I N 1.817 122.443 120.570 0.094 0.000 2.509 249 I HA 0.316 4.485 4.170 -0.002 0.000 0.293 249 I C -0.656 175.509 176.117 0.079 0.000 1.020 249 I CA -0.693 60.656 61.300 0.081 0.000 1.088 249 I CB 1.882 39.961 38.000 0.132 0.000 1.267 249 I HN 0.400 nan 8.210 nan 0.000 0.430 250 D N 5.353 125.787 120.400 0.057 0.000 2.696 250 D HA 0.716 5.355 4.640 -0.002 0.000 0.251 250 D C -1.507 174.818 176.300 0.040 0.000 1.188 250 D CA -0.186 53.839 54.000 0.043 0.000 0.876 250 D CB 2.286 43.111 40.800 0.041 0.000 1.334 250 D HN 0.691 nan 8.370 nan 0.000 0.540 251 A N 3.230 126.025 122.820 -0.042 0.000 2.513 251 A HA 0.473 4.793 4.320 -0.002 0.000 0.296 251 A C -0.170 177.206 177.584 -0.347 0.000 1.052 251 A CA -0.518 51.404 52.037 -0.190 0.000 0.714 251 A CB 1.247 20.025 19.000 -0.371 0.000 1.279 251 A HN 0.571 nan 8.150 nan 0.000 0.397 252 D N 1.256 121.468 120.400 -0.314 0.000 2.708 252 D HA -0.045 4.594 4.640 -0.002 0.000 0.236 252 D C 1.322 177.558 176.300 -0.108 0.000 1.146 252 D CA 3.042 56.914 54.000 -0.213 0.000 0.662 252 D CB -0.963 39.604 40.800 -0.389 0.000 1.059 252 D HN 2.437 nan 8.370 nan 0.000 0.428 253 G N -0.721 108.047 108.800 -0.053 0.000 2.189 253 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.267 253 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.267 253 G C 0.463 175.345 174.900 -0.030 0.000 0.975 253 G CA 0.896 45.980 45.100 -0.026 0.000 0.644 253 G HN 0.622 nan 8.290 nan 0.000 0.537 254 K N 0.311 120.678 120.400 -0.054 0.000 2.166 254 K HA 0.692 5.011 4.320 -0.002 0.000 0.245 254 K C 0.173 176.773 176.600 -0.001 0.000 0.967 254 K CA 0.014 56.283 56.287 -0.029 0.000 0.863 254 K CB 1.699 34.170 32.500 -0.047 0.000 1.107 254 K HN 0.394 nan 8.250 nan 0.000 0.436 255 S N 0.628 116.350 115.700 0.036 0.000 2.568 255 S HA 0.564 5.033 4.470 -0.002 0.000 0.293 255 S C -1.542 173.143 174.600 0.142 0.000 1.089 255 S CA -0.813 57.427 58.200 0.067 0.000 0.945 255 S CB 1.105 64.326 63.200 0.035 0.000 1.077 255 S HN 0.633 nan 8.310 nan 0.000 0.485 256 Y N 1.066 121.368 120.300 0.004 0.000 2.513 256 Y HA 0.634 5.183 4.550 -0.001 0.000 0.340 256 Y C -0.985 174.930 175.900 0.025 0.000 1.055 256 Y CA -0.074 58.038 58.100 0.019 0.000 1.020 256 Y CB 2.036 40.515 38.460 0.033 0.000 1.301 256 Y HN 1.219 nan 8.280 nan 0.000 0.453 257 S N 3.705 119.113 115.700 -0.488 0.000 2.541 257 S HA 0.774 5.243 4.470 -0.002 0.000 0.271 257 S C -1.908 172.445 174.600 -0.411 0.000 1.133 257 S CA -0.618 57.422 58.200 -0.266 0.000 0.876 257 S CB 2.550 65.668 63.200 -0.137 0.000 1.105 257 S HN 0.724 nan 8.310 nan 0.000 0.470 258 D N 0.258 120.577 120.400 -0.136 0.000 2.648 258 D HA 0.572 5.211 4.640 -0.002 0.000 0.244 258 D C -0.842 175.481 176.300 0.037 0.000 1.244 258 D CA -0.113 53.847 54.000 -0.066 0.000 0.772 258 D CB 2.073 42.886 40.800 0.022 0.000 1.379 258 D HN 0.821 nan 8.370 nan 0.000 0.428 259 T N -1.268 113.310 114.554 0.040 0.000 2.934 259 T HA 0.702 5.051 4.350 -0.002 0.000 0.283 259 T C -0.571 174.187 174.700 0.097 0.000 1.005 259 T CA -0.729 61.411 62.100 0.067 0.000 1.041 259 T CB 1.461 70.352 68.868 0.037 0.000 1.042 259 T HN 0.344 nan 8.240 nan 0.000 0.505 260 V N 1.647 121.638 119.914 0.128 0.000 2.808 260 V HA 0.626 4.745 4.120 -0.002 0.000 0.308 260 V C -1.271 174.914 176.094 0.151 0.000 1.099 260 V CA -0.742 61.637 62.300 0.132 0.000 0.920 260 V CB 2.144 34.056 31.823 0.148 0.000 1.014 260 V HN 0.959 nan 8.190 nan 0.000 0.425 261 V N 7.616 127.591 119.914 0.101 0.000 2.370 261 V HA 0.520 4.639 4.120 -0.002 0.000 0.283 261 V C -0.238 175.908 176.094 0.087 0.000 1.023 261 V CA -0.557 61.800 62.300 0.095 0.000 0.857 261 V CB 1.566 33.418 31.823 0.048 0.000 0.985 261 V HN 0.650 nan 8.190 nan 0.000 0.443 262 I N 4.337 124.988 120.570 0.135 0.000 2.307 262 I HA 0.368 4.537 4.170 -0.002 0.000 0.289 262 I C -0.277 175.876 176.117 0.061 0.000 1.021 262 I CA -0.076 61.278 61.300 0.089 0.000 1.224 262 I CB 1.195 39.282 38.000 0.145 0.000 1.376 262 I HN 0.645 nan 8.210 nan 0.000 0.470 263 D N 6.318 126.726 120.400 0.014 0.000 2.400 263 D HA 0.210 4.849 4.640 -0.002 0.000 0.272 263 D C -0.034 176.254 176.300 -0.020 0.000 1.220 263 D CA -0.139 53.863 54.000 0.004 0.000 0.897 263 D CB 0.373 41.173 40.800 0.000 0.000 1.134 263 D HN 0.397 nan 8.370 nan 0.000 0.507 264 D N 1.561 121.948 120.400 -0.022 0.000 2.911 264 D HA -0.209 4.431 4.640 -0.002 0.000 0.227 264 D C -0.437 175.816 176.300 -0.077 0.000 1.164 264 D CA 1.051 55.023 54.000 -0.045 0.000 0.782 264 D CB -0.428 40.348 40.800 -0.041 0.000 1.094 264 D HN 0.554 nan 8.370 nan 0.000 0.425 265 K N -0.610 119.736 120.400 -0.089 0.000 2.532 265 K HA 0.524 4.843 4.320 -0.002 0.000 0.265 265 K C -0.640 175.839 176.600 -0.201 0.000 0.948 265 K CA -0.647 55.559 56.287 -0.134 0.000 0.842 265 K CB 2.122 34.560 32.500 -0.104 0.000 1.392 265 K HN -0.201 nan 8.250 nan 0.000 0.436 266 S N 0.865 116.367 115.700 -0.330 0.000 2.617 266 S HA 0.527 4.996 4.470 -0.002 0.000 0.283 266 S C -0.601 173.742 174.600 -0.428 0.000 1.189 266 S CA -0.793 57.052 58.200 -0.591 0.000 1.036 266 S CB 1.408 63.836 63.200 -1.288 0.000 1.014 266 S HN 0.273 nan 8.310 nan 0.000 0.522 267 V N 2.144 121.842 119.914 -0.359 0.000 2.604 267 V HA 0.435 4.554 4.120 -0.002 0.000 0.305 267 V C -0.805 175.222 176.094 -0.112 0.000 1.043 267 V CA -0.840 61.356 62.300 -0.173 0.000 0.888 267 V CB 2.028 33.805 31.823 -0.076 0.000 0.995 267 V HN 0.880 nan 8.190 nan 0.000 0.429 268 D N 3.316 123.660 120.400 -0.094 0.000 2.414 268 D HA 0.384 5.023 4.640 -0.002 0.000 0.232 268 D C 0.585 176.830 176.300 -0.092 0.000 1.070 268 D CA -0.351 53.585 54.000 -0.106 0.000 0.839 268 D CB 1.489 42.208 40.800 -0.136 0.000 1.079 268 D HN 0.400 nan 8.370 nan 0.000 0.521 269 L N 3.305 124.481 121.223 -0.077 0.000 2.610 269 L HA 0.267 4.606 4.340 -0.002 0.000 0.232 269 L C 1.583 178.416 176.870 -0.062 0.000 1.149 269 L CA 0.396 55.225 54.840 -0.017 0.000 0.872 269 L CB -1.069 41.035 42.059 0.076 0.000 0.992 269 L HN 0.757 nan 8.230 nan 0.000 0.447 270 G N 0.175 108.874 108.800 -0.168 0.000 2.593 270 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.237 270 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.237 270 G C -0.364 174.378 174.900 -0.263 0.000 1.312 270 G CA -0.562 44.391 45.100 -0.245 0.000 0.896 270 G HN 0.048 nan 8.290 nan 0.000 0.574 271 F N 0.466 120.374 119.950 -0.071 0.000 2.424 271 F HA 0.554 5.081 4.527 -0.001 0.000 0.356 271 F C 1.126 176.869 175.800 -0.096 0.000 1.110 271 F CA -0.366 57.590 58.000 -0.074 0.000 1.161 271 F CB 0.909 39.877 39.000 -0.054 0.000 1.115 271 F HN 0.252 nan 8.300 nan 0.000 0.507 272 I N 5.357 125.975 120.570 0.079 0.000 2.306 272 I HA 0.175 4.345 4.170 -0.002 0.000 0.288 272 I C -0.451 175.601 176.117 -0.108 0.000 1.036 272 I CA -0.577 60.628 61.300 -0.159 0.000 1.221 272 I CB 0.638 38.436 38.000 -0.337 0.000 1.385 272 I HN 0.456 nan 8.210 nan 0.000 0.472 273 K N 7.599 127.942 120.400 -0.095 0.000 2.285 273 K HA 0.564 4.883 4.320 -0.002 0.000 0.286 273 K C -0.648 175.906 176.600 -0.076 0.000 1.072 273 K CA -0.285 55.963 56.287 -0.065 0.000 0.913 273 K CB 1.192 33.669 32.500 -0.038 0.000 1.067 273 K HN 0.493 nan 8.250 nan 0.000 0.479 274 L N 0.000 121.176 121.223 -0.078 0.000 2.949 274 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 274 L CA 0.000 54.795 54.840 -0.074 0.000 0.813 274 L CB 0.000 41.990 42.059 -0.114 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502