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 3gpw_1_Z DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX NTILGIAGEG FAVKAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDN DKKLSINSAA RNIQHLLYGK DATA SEQUENCE RFFPYYVHTI IAGLDEKGAV YSFDPVGSYE REQCRAGGAA ASLIMPFLDN DATA SEQUENCE QVNFYLSVEE VIKLVRDSFT SATERHIQVG DGLEILIVTK XDGVRKEFYE DATA SEQUENCE LKRD 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 -9 Q HA 0.000 nan 4.340 nan 0.000 0.214 -9 Q C 0.000 176.050 176.000 0.083 0.000 1.003 -9 Q CA 0.000 55.832 55.803 0.049 0.000 1.022 -9 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 -8 F N 3.119 123.047 119.950 -0.037 0.000 2.504 -8 F HA 0.301 4.828 4.527 -0.000 0.000 0.369 -8 F C -0.023 175.743 175.800 -0.056 0.000 1.082 -8 F CA 0.188 58.163 58.000 -0.041 0.000 1.216 -8 F CB 0.334 39.310 39.000 -0.039 0.000 1.108 -8 F HN 0.483 nan 8.300 nan 0.000 0.554 -7 N N 8.237 126.471 118.700 -0.777 0.000 2.469 -7 N HA 0.304 5.044 4.740 -0.000 0.000 0.253 -7 N C -1.880 172.918 175.510 -1.187 0.000 0.970 -7 N CA -1.900 50.719 53.050 -0.718 0.000 0.940 -7 N CB 1.333 39.601 38.487 -0.366 0.000 1.128 -7 N HN 0.406 nan 8.380 nan 0.000 0.503 -6 P HA -0.058 nan 4.420 nan 0.000 0.239 -6 P C -0.802 176.004 177.300 -0.823 0.000 1.184 -6 P CA 0.766 63.351 63.100 -0.857 0.000 0.760 -6 P CB 0.040 31.444 31.700 -0.494 0.000 0.884 -5 Y N -0.436 119.475 120.300 -0.648 0.000 2.587 -5 Y HA 0.680 5.230 4.550 -0.000 0.000 0.337 -5 Y C 1.072 176.466 175.900 -0.843 0.000 1.065 -5 Y CA -0.721 56.761 58.100 -1.031 0.000 1.126 -5 Y CB 2.176 40.131 38.460 -0.841 0.000 1.279 -5 Y HN -0.154 nan 8.280 nan 0.000 0.489 -4 G N 0.077 108.414 108.800 -0.772 0.000 2.684 -4 G HA2 0.415 4.375 3.960 -0.000 0.000 0.290 -4 G HA3 0.415 4.375 3.960 -0.000 0.000 0.290 -4 G C -2.352 172.621 174.900 0.121 0.000 1.425 -4 G CA -0.643 44.367 45.100 -0.151 0.000 0.822 -4 G HN 0.411 nan 8.290 nan 0.000 0.482 -3 D N -0.958 119.548 120.400 0.177 0.000 2.549 -3 D HA 0.321 4.961 4.640 -0.000 0.000 0.251 -3 D C -0.017 176.410 176.300 0.212 0.000 1.153 -3 D CA -0.649 53.492 54.000 0.235 0.000 0.861 -3 D CB 1.439 42.340 40.800 0.167 0.000 1.207 -3 D HN 0.174 nan 8.370 nan 0.000 0.543 -2 N N 1.979 120.819 118.700 0.232 0.000 2.314 -2 N HA 0.369 5.109 4.740 -0.000 0.000 0.200 -2 N C 0.737 176.325 175.510 0.130 0.000 1.135 -2 N CA 0.310 53.460 53.050 0.168 0.000 0.835 -2 N CB 0.801 39.378 38.487 0.150 0.000 0.989 -2 N HN 0.658 nan 8.380 nan 0.000 0.478 2 T N 0.637 115.206 114.554 0.024 0.000 2.539 2 T HA 0.052 4.402 4.350 -0.000 0.000 0.533 2 T C -1.027 173.741 174.700 0.112 0.000 1.383 2 T CA -0.378 61.712 62.100 -0.017 0.000 2.091 2 T CB -0.268 68.518 68.868 -0.137 0.000 1.951 2 T HN 0.438 nan 8.240 nan 0.000 0.461 3 I N 0.046 120.641 120.570 0.042 0.000 2.828 3 I HA 0.968 5.138 4.170 -0.000 0.000 0.302 3 I C -1.487 174.681 176.117 0.084 0.000 1.101 3 I CA -1.457 59.912 61.300 0.115 0.000 1.031 3 I CB 2.101 40.104 38.000 0.006 0.000 1.231 3 I HN 0.604 nan 8.210 nan 0.000 0.427 4 L N 3.463 124.794 121.223 0.179 0.000 2.436 4 L HA 0.917 5.257 4.340 -0.000 0.000 0.268 4 L C -0.639 176.288 176.870 0.096 0.000 0.974 4 L CA 0.018 54.934 54.840 0.128 0.000 0.826 4 L CB 2.025 44.229 42.059 0.242 0.000 1.291 4 L HN 0.888 nan 8.230 nan 0.000 0.406 5 G N 5.462 114.290 108.800 0.047 0.000 2.609 5 G HA2 0.695 4.655 3.960 -0.000 0.000 0.308 5 G HA3 0.695 4.655 3.960 -0.000 0.000 0.308 5 G C -1.401 173.509 174.900 0.017 0.000 1.369 5 G CA -0.334 44.787 45.100 0.035 0.000 0.958 5 G HN 0.562 nan 8.290 nan 0.000 0.499 6 I N 1.471 122.050 120.570 0.015 0.000 2.498 6 I HA 0.546 4.716 4.170 -0.000 0.000 0.290 6 I C 0.248 176.303 176.117 -0.103 0.000 1.032 6 I CA -0.988 60.302 61.300 -0.015 0.000 1.073 6 I CB 2.473 40.495 38.000 0.037 0.000 1.251 6 I HN 0.556 nan 8.210 nan 0.000 0.426 7 A N 4.655 127.375 122.820 -0.166 0.000 2.249 7 A HA 0.767 5.087 4.320 -0.000 0.000 0.314 7 A C 0.270 177.532 177.584 -0.536 0.000 1.290 7 A CA -0.328 51.519 52.037 -0.318 0.000 0.893 7 A CB 0.467 19.315 19.000 -0.253 0.000 1.165 7 A HN 0.835 nan 8.150 nan 0.000 0.530 8 G N 0.725 108.894 108.800 -1.053 0.000 2.557 8 G HA2 0.453 4.413 3.960 -0.000 0.000 0.292 8 G HA3 0.453 4.413 3.960 -0.000 0.000 0.292 8 G C -0.061 174.334 174.900 -0.842 0.000 1.237 8 G CA -0.568 43.661 45.100 -1.451 0.000 0.978 8 G HN 0.831 nan 8.290 nan 0.000 0.498 9 E N 0.054 119.958 120.200 -0.493 0.000 2.415 9 E HA 0.320 4.670 4.350 -0.000 0.000 0.263 9 E C 1.237 177.759 176.600 -0.130 0.000 0.995 9 E CA 0.339 56.566 56.400 -0.289 0.000 0.915 9 E CB -0.092 29.543 29.700 -0.108 0.000 0.951 9 E HN 0.843 nan 8.360 nan 0.000 0.449 10 G N 3.589 112.399 108.800 0.017 0.000 3.476 10 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.699 10 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.699 10 G C -0.079 174.823 174.900 0.003 0.000 1.341 10 G CA 0.384 45.494 45.100 0.018 0.000 1.161 10 G HN 0.617 nan 8.290 nan 0.000 0.511 11 F N -0.293 119.642 119.950 -0.025 0.000 2.411 11 F HA 0.859 5.386 4.527 -0.000 0.000 0.324 11 F C 0.266 176.063 175.800 -0.004 0.000 1.086 11 F CA -0.733 57.265 58.000 -0.002 0.000 1.028 11 F CB 1.564 40.571 39.000 0.012 0.000 1.284 11 F HN 1.061 nan 8.300 nan 0.000 0.501 12 A N 0.923 123.738 122.820 -0.008 0.000 2.566 12 A HA 0.599 4.919 4.320 -0.000 0.000 0.297 12 A C -0.280 177.361 177.584 0.095 0.000 1.059 12 A CA -0.062 51.911 52.037 -0.107 0.000 0.691 12 A CB 1.209 20.158 19.000 -0.086 0.000 1.282 12 A HN 1.606 nan 8.150 nan 0.000 0.401 13 V N -0.073 119.893 119.914 0.087 0.000 3.058 13 V HA 0.274 4.393 4.120 -0.000 0.000 0.233 13 V C 1.721 177.860 176.094 0.076 0.000 1.255 13 V CA 1.294 63.666 62.300 0.121 0.000 1.267 13 V CB -1.134 30.793 31.823 0.172 0.000 1.049 13 V HN 1.006 nan 8.190 nan 0.000 0.486 14 K N 1.718 122.256 120.400 0.230 0.000 2.629 14 K HA -0.248 4.072 4.320 -0.000 0.000 0.195 14 K C 0.513 177.206 176.600 0.155 0.000 1.013 14 K CA 1.504 57.892 56.287 0.169 0.000 0.905 14 K CB -0.654 31.910 32.500 0.107 0.000 0.913 14 K HN 1.670 nan 8.250 nan 0.000 0.532 15 A N -3.309 119.536 122.820 0.041 0.000 2.440 15 A HA 0.403 4.723 4.320 -0.000 0.000 0.680 15 A C -0.233 177.348 177.584 -0.004 0.000 0.170 15 A CA -0.396 51.623 52.037 -0.030 0.000 0.084 15 A CB -0.908 18.033 19.000 -0.098 0.000 3.930 15 A HN 0.626 nan 8.150 nan 0.000 0.544 16 G N 0.581 109.300 108.800 -0.135 0.000 2.733 16 G HA2 0.683 4.643 3.960 -0.000 0.000 0.297 16 G HA3 0.683 4.643 3.960 -0.000 0.000 0.297 16 G C -1.045 173.794 174.900 -0.102 0.000 1.452 16 G CA 0.374 45.465 45.100 -0.015 0.000 0.940 16 G HN 1.746 nan 8.290 nan 0.000 0.547 17 D N -0.271 120.175 120.400 0.077 0.000 2.363 17 D HA 0.323 4.963 4.640 -0.000 0.000 0.240 17 D C 1.247 177.570 176.300 0.039 0.000 1.236 17 D CA 0.292 54.327 54.000 0.058 0.000 0.927 17 D CB 0.941 41.858 40.800 0.195 0.000 1.150 17 D HN 0.539 nan 8.370 nan 0.000 0.458 18 T N -3.601 111.001 114.554 0.079 0.000 3.174 18 T HA 0.127 4.477 4.350 -0.000 0.000 0.269 18 T C 0.655 175.388 174.700 0.055 0.000 1.017 18 T CA -0.705 61.420 62.100 0.042 0.000 0.899 18 T CB -0.133 68.828 68.868 0.154 0.000 1.077 18 T HN 0.469 nan 8.240 nan 0.000 0.552 19 R N 1.792 122.340 120.500 0.080 0.000 2.308 19 R HA 0.357 4.697 4.340 -0.000 0.000 0.305 19 R C -0.841 175.499 176.300 0.067 0.000 1.053 19 R CA -0.504 55.647 56.100 0.086 0.000 0.957 19 R CB 0.439 30.801 30.300 0.103 0.000 1.022 19 R HN 0.200 nan 8.270 nan 0.000 0.461 20 N N 5.166 123.906 118.700 0.067 0.000 2.399 20 N HA 0.258 4.998 4.740 -0.000 0.000 0.280 20 N C -1.132 174.429 175.510 0.085 0.000 1.008 20 N CA -0.521 52.569 53.050 0.067 0.000 0.894 20 N CB 1.146 39.662 38.487 0.049 0.000 1.273 20 N HN 0.576 nan 8.380 nan 0.000 0.486 21 I N -0.121 120.509 120.570 0.099 0.000 3.067 21 I HA 0.679 4.849 4.170 -0.000 0.000 0.312 21 I C -0.546 175.638 176.117 0.111 0.000 1.073 21 I CA -0.505 60.860 61.300 0.109 0.000 1.016 21 I CB 2.066 40.141 38.000 0.125 0.000 1.227 21 I HN 0.221 nan 8.210 nan 0.000 0.456 22 T N 2.667 117.284 114.554 0.105 0.000 3.186 22 T HA 0.391 4.741 4.350 -0.000 0.000 0.320 22 T C -0.727 174.014 174.700 0.069 0.000 0.955 22 T CA -0.141 62.013 62.100 0.091 0.000 1.030 22 T CB 0.327 69.248 68.868 0.089 0.000 1.013 22 T HN 0.889 nan 8.240 nan 0.000 0.454 23 D N 1.298 121.716 120.400 0.029 0.000 4.100 23 D HA -0.230 4.410 4.640 -0.000 0.000 0.138 23 D C 0.535 176.848 176.300 0.021 0.000 0.819 23 D CA 1.578 55.538 54.000 -0.067 0.000 1.117 23 D CB -0.724 40.026 40.800 -0.082 0.000 0.537 23 D HN 0.749 nan 8.370 nan 0.000 0.539 24 Y N 0.425 120.752 120.300 0.046 0.000 2.485 24 Y HA 0.304 4.854 4.550 -0.000 0.000 0.260 24 Y C 0.872 176.799 175.900 0.045 0.000 1.173 24 Y CA -0.245 57.880 58.100 0.041 0.000 1.252 24 Y CB 0.760 39.238 38.460 0.031 0.000 1.123 24 Y HN -0.102 nan 8.280 nan 0.000 0.524 25 S N 0.697 116.512 115.700 0.192 0.000 2.593 25 S HA 0.479 4.949 4.470 -0.000 0.000 0.297 25 S C -0.414 174.255 174.600 0.116 0.000 1.112 25 S CA -0.582 57.698 58.200 0.133 0.000 1.043 25 S CB 1.444 64.707 63.200 0.105 0.000 1.054 25 S HN 0.090 nan 8.310 nan 0.000 0.516 26 I N 3.104 123.733 120.570 0.098 0.000 2.331 26 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 26 I C 0.572 176.738 176.117 0.082 0.000 0.998 26 I CA -0.476 60.879 61.300 0.092 0.000 1.267 26 I CB 1.207 39.259 38.000 0.086 0.000 1.386 26 I HN 0.615 nan 8.210 nan 0.000 0.476 27 N N 3.020 121.769 118.700 0.081 0.000 2.336 27 N HA -0.001 4.739 4.740 -0.000 0.000 0.177 27 N C 0.317 175.868 175.510 0.068 0.000 1.018 27 N CA 0.533 53.627 53.050 0.072 0.000 0.878 27 N CB 0.444 38.974 38.487 0.072 0.000 0.997 27 N HN 0.535 nan 8.380 nan 0.000 0.433 28 S N -0.892 114.851 115.700 0.071 0.000 2.535 28 S HA 0.378 4.848 4.470 -0.000 0.000 0.272 28 S C -0.082 174.573 174.600 0.093 0.000 1.149 28 S CA -0.688 57.558 58.200 0.076 0.000 0.888 28 S CB 1.423 64.658 63.200 0.058 0.000 1.110 28 S HN 0.018 nan 8.310 nan 0.000 0.463 29 R N 1.418 121.991 120.500 0.121 0.000 2.280 29 R HA 0.152 4.492 4.340 -0.000 0.000 0.195 29 R C -0.699 175.740 176.300 0.233 0.000 0.935 29 R CA 0.438 56.630 56.100 0.153 0.000 1.033 29 R CB 0.257 30.643 30.300 0.144 0.000 0.964 29 R HN 0.591 nan 8.270 nan 0.000 0.489 30 Y N 0.782 121.115 120.300 0.054 0.000 2.400 30 Y HA 0.253 4.803 4.550 -0.000 0.000 0.335 30 Y C -1.527 174.386 175.900 0.021 0.000 1.066 30 Y CA -1.317 56.806 58.100 0.037 0.000 1.285 30 Y CB 1.121 39.576 38.460 -0.009 0.000 1.103 30 Y HN -0.182 nan 8.280 nan 0.000 0.490 31 E N 7.342 127.306 120.200 -0.392 0.000 2.621 31 E HA 0.470 4.820 4.350 -0.000 0.000 0.263 31 E C -2.925 173.445 176.600 -0.383 0.000 1.033 31 E CA -2.346 53.867 56.400 -0.312 0.000 0.778 31 E CB 1.101 30.741 29.700 -0.101 0.000 1.426 31 E HN 0.299 nan 8.360 nan 0.000 0.394 32 P HA -0.051 nan 4.420 nan 0.000 0.263 32 P C -0.261 176.766 177.300 -0.455 0.000 1.168 32 P CA 0.423 63.233 63.100 -0.484 0.000 0.759 32 P CB 0.695 32.164 31.700 -0.385 0.000 0.782 33 K N 1.417 121.491 120.400 -0.542 0.000 2.491 33 K HA 0.181 4.501 4.320 -0.000 0.000 0.211 33 K C -0.650 175.558 176.600 -0.652 0.000 1.210 33 K CA 0.109 56.111 56.287 -0.475 0.000 1.003 33 K CB 0.835 33.221 32.500 -0.190 0.000 1.009 33 K HN 0.176 nan 8.250 nan 0.000 0.577 34 V N 2.876 122.351 119.914 -0.731 0.000 2.384 34 V HA 0.463 4.583 4.120 -0.000 0.000 0.287 34 V C -1.006 174.715 176.094 -0.621 0.000 1.020 34 V CA -0.669 61.345 62.300 -0.476 0.000 0.850 34 V CB 0.862 32.556 31.823 -0.215 0.000 0.987 34 V HN 0.053 nan 8.190 nan 0.000 0.436 35 F N 1.770 121.720 119.950 -0.001 0.000 2.538 35 F HA 0.508 5.035 4.527 -0.000 0.000 0.325 35 F C 0.190 176.006 175.800 0.027 0.000 1.066 35 F CA -1.034 56.971 58.000 0.008 0.000 0.946 35 F CB 1.368 40.369 39.000 0.001 0.000 1.199 35 F HN 0.389 nan 8.300 nan 0.000 0.473 36 D N 0.852 121.389 120.400 0.229 0.000 2.313 36 D HA 0.204 4.844 4.640 -0.000 0.000 0.239 36 D C -0.150 176.231 176.300 0.136 0.000 1.142 36 D CA -0.191 53.895 54.000 0.145 0.000 0.847 36 D CB 1.036 41.897 40.800 0.103 0.000 1.082 36 D HN 0.567 nan 8.370 nan 0.000 0.480 37 C N 3.583 122.964 119.300 0.135 0.000 2.688 37 C HA 0.648 5.108 4.460 -0.000 0.000 0.297 37 C C 1.108 176.112 174.990 0.022 0.000 1.308 37 C CA 0.153 59.228 59.018 0.095 0.000 1.726 37 C CB -1.284 26.591 27.740 0.225 0.000 1.982 37 C HN 0.877 nan 8.230 nan 0.000 0.604 38 G N 1.072 109.897 108.800 0.041 0.000 2.756 38 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.678 38 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.678 38 G C -0.345 174.585 174.900 0.051 0.000 1.349 38 G CA -0.129 44.990 45.100 0.032 0.000 0.847 38 G HN 0.252 nan 8.290 nan 0.000 0.548 39 D N -0.260 120.183 120.400 0.071 0.000 2.792 39 D HA -0.212 4.428 4.640 -0.000 0.000 0.231 39 D C 0.900 177.240 176.300 0.067 0.000 1.160 39 D CA 2.102 56.150 54.000 0.079 0.000 0.697 39 D CB -1.243 39.606 40.800 0.082 0.000 1.070 39 D HN 1.237 nan 8.370 nan 0.000 0.426 40 N N -1.142 117.596 118.700 0.064 0.000 2.758 40 N HA -0.221 4.519 4.740 -0.000 0.000 0.248 40 N C -0.846 174.711 175.510 0.078 0.000 1.076 40 N CA 0.606 53.696 53.050 0.066 0.000 0.696 40 N CB -0.699 37.824 38.487 0.060 0.000 0.979 40 N HN 0.430 nan 8.380 nan 0.000 0.550 41 I N 1.084 121.710 120.570 0.094 0.000 2.466 41 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 41 I C 0.306 176.498 176.117 0.125 0.000 1.026 41 I CA -1.044 60.325 61.300 0.116 0.000 1.078 41 I CB 1.867 39.967 38.000 0.167 0.000 1.249 41 I HN -0.168 nan 8.210 nan 0.000 0.429 42 V N 4.340 124.316 119.914 0.103 0.000 2.581 42 V HA 0.761 4.881 4.120 -0.000 0.000 0.303 42 V C -0.412 175.728 176.094 0.076 0.000 1.041 42 V CA -0.643 61.716 62.300 0.098 0.000 0.907 42 V CB 1.871 33.739 31.823 0.074 0.000 0.994 42 V HN 0.902 nan 8.190 nan 0.000 0.442 43 M N 3.366 123.018 119.600 0.087 0.000 2.531 43 M HA 0.817 5.297 4.480 -0.000 0.000 0.286 43 M C -1.393 174.947 176.300 0.067 0.000 1.232 43 M CA -0.222 55.100 55.300 0.037 0.000 0.877 43 M CB 2.414 34.987 32.600 -0.045 0.000 1.726 43 M HN 0.899 nan 8.290 nan 0.000 0.463 44 S N 1.897 117.610 115.700 0.022 0.000 2.566 44 S HA 0.853 5.323 4.470 -0.000 0.000 0.273 44 S C -1.692 172.912 174.600 0.007 0.000 1.157 44 S CA -0.317 57.896 58.200 0.022 0.000 0.938 44 S CB 1.839 65.023 63.200 -0.028 0.000 1.087 44 S HN 0.978 nan 8.310 nan 0.000 0.474 45 A N 4.642 127.474 122.820 0.020 0.000 2.431 45 A HA 0.510 4.830 4.320 -0.000 0.000 0.318 45 A C -0.183 177.417 177.584 0.026 0.000 1.330 45 A CA -0.708 51.331 52.037 0.003 0.000 0.804 45 A CB 0.158 19.127 19.000 -0.051 0.000 1.135 45 A HN 0.794 nan 8.150 nan 0.000 0.483 46 N N 1.758 120.475 118.700 0.028 0.000 2.509 46 N HA 0.583 5.323 4.740 -0.000 0.000 0.287 46 N C 0.747 176.295 175.510 0.064 0.000 1.121 46 N CA 1.162 54.232 53.050 0.032 0.000 0.977 46 N CB 1.438 39.921 38.487 -0.008 0.000 1.167 46 N HN 0.869 nan 8.380 nan 0.000 0.476 47 G N 2.345 111.202 108.800 0.095 0.000 1.844 47 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.177 47 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.177 47 G C -1.152 173.932 174.900 0.307 0.000 1.010 47 G CA -0.530 44.663 45.100 0.155 0.000 1.257 47 G HN 0.512 nan 8.290 nan 0.000 0.428 48 F N 3.918 124.005 119.950 0.228 0.000 2.335 48 F HA 0.741 5.268 4.527 -0.000 0.000 0.365 48 F C 1.454 177.363 175.800 0.182 0.000 1.122 48 F CA -0.313 57.841 58.000 0.257 0.000 1.151 48 F CB 0.792 40.032 39.000 0.400 0.000 1.282 48 F HN 0.841 nan 8.300 nan 0.000 0.513 49 A N 5.434 128.210 122.820 -0.074 0.000 1.915 49 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 49 A C 2.395 179.752 177.584 -0.378 0.000 1.198 49 A CA 2.372 54.306 52.037 -0.171 0.000 0.647 49 A CB -1.305 17.658 19.000 -0.061 0.000 0.825 49 A HN 0.981 nan 8.150 nan 0.000 0.456 50 A N -0.585 121.751 122.820 -0.807 0.000 1.908 50 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 50 A C 1.839 179.163 177.584 -0.433 0.000 1.181 50 A CA 2.119 53.781 52.037 -0.625 0.000 0.627 50 A CB -0.623 17.954 19.000 -0.704 0.000 0.818 50 A HN 0.494 nan 8.150 nan 0.000 0.445 51 D N -0.631 119.460 120.400 -0.515 0.000 2.123 51 D HA -0.029 4.611 4.640 -0.000 0.000 0.200 51 D C 2.149 178.402 176.300 -0.079 0.000 0.976 51 D CA 1.383 55.391 54.000 0.012 0.000 0.831 51 D CB -0.713 40.332 40.800 0.408 0.000 0.974 51 D HN 0.402 nan 8.370 nan 0.000 0.469 52 G N 0.664 109.409 108.800 -0.093 0.000 2.440 52 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 52 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 52 G C 1.367 176.204 174.900 -0.104 0.000 1.154 52 G CA 0.858 45.911 45.100 -0.077 0.000 0.767 52 G HN 0.146 nan 8.290 nan 0.000 0.552 53 D N 0.843 121.176 120.400 -0.112 0.000 2.097 53 D HA 0.010 4.650 4.640 -0.000 0.000 0.197 53 D C 2.863 179.068 176.300 -0.159 0.000 0.984 53 D CA 1.209 55.133 54.000 -0.126 0.000 0.826 53 D CB -0.522 40.210 40.800 -0.112 0.000 0.973 53 D HN 0.271 nan 8.370 nan 0.000 0.460 54 A N 0.694 123.429 122.820 -0.143 0.000 1.883 54 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 54 A C 2.166 179.614 177.584 -0.227 0.000 1.186 54 A CA 1.176 53.141 52.037 -0.119 0.000 0.624 54 A CB -0.841 18.164 19.000 0.007 0.000 0.822 54 A HN 0.243 nan 8.150 nan 0.000 0.444 55 L N -0.115 120.852 121.223 -0.426 0.000 1.989 55 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 55 L C 2.495 179.222 176.870 -0.238 0.000 1.071 55 L CA 2.063 56.592 54.840 -0.517 0.000 0.749 55 L CB -0.635 41.032 42.059 -0.654 0.000 0.890 55 L HN 0.176 nan 8.230 nan 0.000 0.431 56 V N -0.179 119.626 119.914 -0.182 0.000 2.287 56 V HA -0.365 3.755 4.120 -0.000 0.000 0.248 56 V C 2.653 178.690 176.094 -0.095 0.000 1.053 56 V CA 2.260 64.501 62.300 -0.098 0.000 1.027 56 V CB -0.697 31.039 31.823 -0.146 0.000 0.646 56 V HN 0.521 nan 8.190 nan 0.000 0.447 57 K N -0.295 120.010 120.400 -0.159 0.000 2.063 57 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 57 K C 2.388 178.944 176.600 -0.074 0.000 1.048 57 K CA 1.741 57.948 56.287 -0.135 0.000 0.928 57 K CB -0.131 32.291 32.500 -0.131 0.000 0.713 57 K HN 0.252 nan 8.250 nan 0.000 0.442 58 R N -0.702 119.762 120.500 -0.060 0.000 2.092 58 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 58 R C 2.111 178.417 176.300 0.010 0.000 1.119 58 R CA 1.425 57.513 56.100 -0.020 0.000 0.970 58 R CB -0.259 30.029 30.300 -0.021 0.000 0.864 58 R HN 0.223 nan 8.270 nan 0.000 0.440 59 F N 1.363 121.231 119.950 -0.137 0.000 2.163 59 F HA -0.071 4.456 4.527 -0.000 0.000 0.297 59 F C 1.632 177.367 175.800 -0.109 0.000 1.094 59 F CA 1.449 59.368 58.000 -0.135 0.000 1.290 59 F CB -0.008 38.886 39.000 -0.177 0.000 1.017 59 F HN -0.163 nan 8.300 nan 0.000 0.483 60 K N 0.101 120.362 120.400 -0.232 0.000 2.063 60 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 60 K C 2.078 178.509 176.600 -0.281 0.000 1.048 60 K CA 1.473 57.572 56.287 -0.313 0.000 0.928 60 K CB -0.529 31.875 32.500 -0.160 0.000 0.713 60 K HN 0.358 nan 8.250 nan 0.000 0.442 61 N N 0.439 119.051 118.700 -0.145 0.000 2.309 61 N HA -0.123 4.617 4.740 -0.000 0.000 0.182 61 N C 1.767 177.300 175.510 0.038 0.000 1.018 61 N CA 0.750 53.791 53.050 -0.014 0.000 0.876 61 N CB 0.140 38.671 38.487 0.073 0.000 0.972 61 N HN 0.035 nan 8.380 nan 0.000 0.434 62 S N -0.185 115.444 115.700 -0.119 0.000 2.371 62 S HA -0.025 4.445 4.470 -0.000 0.000 0.224 62 S C 2.036 176.510 174.600 -0.209 0.000 1.029 62 S CA 0.687 58.826 58.200 -0.101 0.000 0.978 62 S CB -0.131 62.979 63.200 -0.149 0.000 0.833 62 S HN 0.140 nan 8.310 nan 0.000 0.466 63 V N 2.160 121.774 119.914 -0.499 0.000 2.343 63 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 63 V C 2.522 178.296 176.094 -0.532 0.000 1.051 63 V CA 2.144 64.101 62.300 -0.572 0.000 1.036 63 V CB -0.667 30.765 31.823 -0.652 0.000 0.654 63 V HN 0.514 nan 8.190 nan 0.000 0.451 64 K N -1.018 119.140 120.400 -0.403 0.000 2.009 64 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 64 K C 1.981 178.211 176.600 -0.616 0.000 1.049 64 K CA 2.358 58.339 56.287 -0.510 0.000 0.929 64 K CB -0.309 31.914 32.500 -0.461 0.000 0.714 64 K HN 0.512 nan 8.250 nan 0.000 0.440 65 W N -0.124 121.036 121.300 -0.233 0.000 2.425 65 W HA -0.123 4.537 4.660 -0.000 0.000 0.277 65 W C 2.081 178.605 176.519 0.008 0.000 1.231 65 W CA 0.831 58.167 57.345 -0.014 0.000 1.248 65 W CB -0.518 28.985 29.460 0.071 0.000 1.117 65 W HN 0.232 nan 8.180 nan 0.000 0.568 66 Y N 0.622 120.892 120.300 -0.051 0.000 2.128 66 Y HA -0.366 4.184 4.550 -0.000 0.000 0.284 66 Y C 2.672 178.557 175.900 -0.024 0.000 1.154 66 Y CA 2.378 60.433 58.100 -0.075 0.000 1.149 66 Y CB -0.837 37.489 38.460 -0.224 0.000 0.976 66 Y HN -0.046 nan 8.280 nan 0.000 0.505 67 H N -1.157 117.911 119.070 -0.003 0.000 2.293 67 H HA -0.166 4.390 4.556 -0.000 0.000 0.300 67 H C 2.219 177.518 175.328 -0.049 0.000 1.082 67 H CA 1.770 57.756 56.048 -0.103 0.000 1.308 67 H CB -1.096 28.546 29.762 -0.200 0.000 1.375 67 H HN 0.325 nan 8.280 nan 0.000 0.495 68 F N 1.613 121.555 119.950 -0.013 0.000 2.120 68 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 68 F C 1.419 177.207 175.800 -0.020 0.000 1.095 68 F CA 1.127 59.073 58.000 -0.089 0.000 1.249 68 F CB -0.533 38.308 39.000 -0.264 0.000 0.995 68 F HN 0.145 nan 8.300 nan 0.000 0.480 69 D N -0.223 120.307 120.400 0.218 0.000 2.690 69 D HA -0.025 4.615 4.640 -0.000 0.000 0.236 69 D C 0.160 176.440 176.300 -0.034 0.000 1.218 69 D CA 0.176 54.240 54.000 0.106 0.000 0.829 69 D CB -1.058 39.823 40.800 0.135 0.000 1.009 69 D HN 0.369 nan 8.370 nan 0.000 0.482 70 N N 1.620 120.296 118.700 -0.041 0.000 3.114 70 N HA -0.020 4.720 4.740 -0.000 0.000 0.289 70 N C -0.435 175.062 175.510 -0.021 0.000 1.519 70 N CA -0.310 52.730 53.050 -0.018 0.000 1.026 70 N CB 0.224 38.698 38.487 -0.022 0.000 1.306 70 N HN -0.133 nan 8.380 nan 0.000 0.495 71 D N 0.808 121.204 120.400 -0.006 0.000 2.839 71 D HA -0.240 4.400 4.640 -0.000 0.000 0.229 71 D C 0.222 176.523 176.300 0.002 0.000 1.170 71 D CA 1.186 55.150 54.000 -0.061 0.000 0.698 71 D CB -0.325 40.385 40.800 -0.150 0.000 1.067 71 D HN 0.638 nan 8.370 nan 0.000 0.422 72 K N 1.041 121.484 120.400 0.072 0.000 2.414 72 K HA 0.014 4.334 4.320 -0.000 0.000 0.272 72 K C 0.479 177.301 176.600 0.371 0.000 0.993 72 K CA -0.046 56.326 56.287 0.141 0.000 0.964 72 K CB 0.707 33.246 32.500 0.066 0.000 0.925 72 K HN -0.051 nan 8.250 nan 0.000 0.487 73 K N 3.705 124.273 120.400 0.280 0.000 2.218 73 K HA 0.089 4.409 4.320 -0.000 0.000 0.276 73 K C -0.694 176.062 176.600 0.260 0.000 1.022 73 K CA -0.598 55.857 56.287 0.279 0.000 0.946 73 K CB 0.583 33.168 32.500 0.142 0.000 1.000 73 K HN 0.383 nan 8.250 nan 0.000 0.468 74 L N 4.797 126.067 121.223 0.078 0.000 2.295 74 L HA 0.136 4.476 4.340 -0.000 0.000 0.288 74 L C -0.485 176.326 176.870 -0.098 0.000 1.079 74 L CA 0.336 55.020 54.840 -0.260 0.000 0.830 74 L CB 0.358 42.121 42.059 -0.494 0.000 1.200 74 L HN 0.677 nan 8.230 nan 0.000 0.438 75 S N 3.841 119.507 115.700 -0.057 0.000 2.572 75 S HA 0.083 4.553 4.470 -0.000 0.000 0.279 75 S C 1.538 176.115 174.600 -0.038 0.000 1.341 75 S CA -0.409 57.786 58.200 -0.008 0.000 1.043 75 S CB 0.538 63.750 63.200 0.021 0.000 0.887 75 S HN 0.752 nan 8.310 nan 0.000 0.516 76 I N 1.932 122.502 120.570 0.001 0.000 2.315 76 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 76 I C 2.307 178.312 176.117 -0.187 0.000 1.125 76 I CA 1.763 63.048 61.300 -0.026 0.000 1.392 76 I CB -0.297 37.758 38.000 0.090 0.000 1.065 76 I HN 0.903 nan 8.210 nan 0.000 0.424 77 N N -0.315 118.325 118.700 -0.099 0.000 2.270 77 N HA -0.147 4.593 4.740 -0.000 0.000 0.181 77 N C 1.638 177.041 175.510 -0.179 0.000 1.016 77 N CA 1.525 54.479 53.050 -0.160 0.000 0.870 77 N CB -0.436 38.086 38.487 0.058 0.000 0.979 77 N HN 0.219 nan 8.380 nan 0.000 0.431 78 S N 0.739 116.368 115.700 -0.118 0.000 2.395 78 S HA 0.177 4.647 4.470 -0.000 0.000 0.225 78 S C 2.190 176.702 174.600 -0.146 0.000 1.027 78 S CA 0.670 58.804 58.200 -0.111 0.000 0.965 78 S CB -0.237 62.893 63.200 -0.116 0.000 0.812 78 S HN 0.626 nan 8.310 nan 0.000 0.482 79 A N 1.793 124.525 122.820 -0.147 0.000 1.902 79 A HA 0.094 4.414 4.320 -0.000 0.000 0.217 79 A C 2.336 179.794 177.584 -0.211 0.000 1.181 79 A CA 1.684 53.692 52.037 -0.048 0.000 0.623 79 A CB -1.092 17.938 19.000 0.050 0.000 0.818 79 A HN 0.496 nan 8.150 nan 0.000 0.443 80 A N -0.016 122.587 122.820 -0.363 0.000 1.865 80 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 80 A C 2.197 179.485 177.584 -0.493 0.000 1.191 80 A CA 2.308 54.068 52.037 -0.462 0.000 0.623 80 A CB -0.489 17.879 19.000 -1.053 0.000 0.826 80 A HN 0.471 nan 8.150 nan 0.000 0.444 81 R N 0.562 120.862 120.500 -0.334 0.000 2.096 81 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 81 R C 1.909 178.250 176.300 0.067 0.000 1.127 81 R CA 2.038 58.096 56.100 -0.069 0.000 0.968 81 R CB -1.051 29.301 30.300 0.086 0.000 0.861 81 R HN 0.774 nan 8.270 nan 0.000 0.440 82 N N -0.405 118.288 118.700 -0.012 0.000 2.058 82 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 82 N C 1.694 177.226 175.510 0.037 0.000 1.037 82 N CA 1.660 54.735 53.050 0.041 0.000 0.848 82 N CB -0.088 38.430 38.487 0.053 0.000 1.021 82 N HN 0.236 nan 8.380 nan 0.000 0.422 83 I N 0.950 121.432 120.570 -0.147 0.000 2.264 83 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 83 I C 2.699 178.713 176.117 -0.171 0.000 1.111 83 I CA 1.067 62.163 61.300 -0.341 0.000 1.382 83 I CB -0.510 36.919 38.000 -0.952 0.000 1.060 83 I HN 0.447 nan 8.210 nan 0.000 0.418 84 Q N 0.711 120.505 119.800 -0.009 0.000 2.096 84 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 84 Q C 2.097 178.157 176.000 0.099 0.000 0.982 84 Q CA 2.005 57.898 55.803 0.151 0.000 0.850 84 Q CB -0.090 28.788 28.738 0.233 0.000 0.901 84 Q HN 0.559 nan 8.270 nan 0.000 0.422 85 H N -0.176 118.951 119.070 0.095 0.000 2.428 85 H HA -0.011 4.545 4.556 -0.000 0.000 0.296 85 H C 1.869 177.271 175.328 0.122 0.000 1.062 85 H CA 1.393 57.514 56.048 0.121 0.000 1.350 85 H CB 0.077 29.890 29.762 0.084 0.000 1.403 85 H HN 0.211 nan 8.280 nan 0.000 0.533 86 L N -0.332 121.000 121.223 0.180 0.000 2.046 86 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 86 L C 1.990 178.979 176.870 0.199 0.000 1.077 86 L CA 1.007 55.938 54.840 0.151 0.000 0.747 86 L CB -0.315 41.781 42.059 0.062 0.000 0.896 86 L HN 0.277 nan 8.230 nan 0.000 0.432 87 L N -1.887 119.427 121.223 0.152 0.000 2.044 87 L HA -0.243 4.097 4.340 -0.000 0.000 0.205 87 L C 2.465 179.406 176.870 0.118 0.000 1.075 87 L CA 1.244 56.201 54.840 0.194 0.000 0.747 87 L CB -0.539 41.603 42.059 0.139 0.000 0.903 87 L HN 0.166 nan 8.230 nan 0.000 0.435 88 Y N 0.702 121.007 120.300 0.009 0.000 2.497 88 Y HA -0.115 4.435 4.550 -0.000 0.000 0.292 88 Y C 2.249 178.112 175.900 -0.061 0.000 1.137 88 Y CA 0.976 59.040 58.100 -0.060 0.000 1.285 88 Y CB -0.184 38.210 38.460 -0.110 0.000 0.991 88 Y HN 0.106 nan 8.280 nan 0.000 0.556 89 G N -0.379 108.455 108.800 0.055 0.000 2.470 89 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 89 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 89 G C 1.269 176.119 174.900 -0.083 0.000 1.121 89 G CA 0.446 45.564 45.100 0.030 0.000 0.766 89 G HN 0.305 nan 8.290 nan 0.000 0.553 90 K N -0.074 120.228 120.400 -0.164 0.000 2.699 90 K HA 0.209 4.529 4.320 -0.000 0.000 0.210 90 K C 1.705 178.137 176.600 -0.280 0.000 1.076 90 K CA -0.511 55.642 56.287 -0.224 0.000 1.109 90 K CB 0.674 32.914 32.500 -0.433 0.000 0.862 90 K HN 0.027 nan 8.250 nan 0.000 0.470 91 R N 0.379 120.556 120.500 -0.539 0.000 2.170 91 R HA -0.118 4.222 4.340 -0.000 0.000 0.242 91 R C 0.417 176.283 176.300 -0.723 0.000 1.145 91 R CA 1.740 57.318 56.100 -0.870 0.000 0.984 91 R CB -0.105 29.217 30.300 -1.629 0.000 0.869 91 R HN 0.110 nan 8.270 nan 0.000 0.455 92 F N -1.473 118.440 119.950 -0.061 0.000 2.668 92 F HA 0.349 4.876 4.527 -0.000 0.000 0.301 92 F C -0.225 175.666 175.800 0.151 0.000 1.106 92 F CA -0.456 57.558 58.000 0.022 0.000 1.289 92 F CB 0.566 39.566 39.000 -0.000 0.000 1.006 92 F HN -0.099 nan 8.300 nan 0.000 0.535 93 F N 1.342 121.325 119.950 0.054 0.000 3.009 93 F HA 0.335 4.862 4.527 -0.000 0.000 0.443 93 F C -3.152 172.651 175.800 0.005 0.000 1.087 93 F CA -2.949 55.088 58.000 0.062 0.000 1.182 93 F CB -0.237 38.774 39.000 0.019 0.000 2.736 93 F HN -0.189 nan 8.300 nan 0.000 0.538 94 P HA 0.039 nan 4.420 nan 0.000 0.269 94 P C -0.832 176.517 177.300 0.082 0.000 1.217 94 P CA 0.562 63.682 63.100 0.034 0.000 0.783 94 P CB 0.404 32.168 31.700 0.107 0.000 0.898 95 Y N 0.437 120.801 120.300 0.107 0.000 2.436 95 Y HA 0.100 4.650 4.550 -0.000 0.000 0.343 95 Y C 0.748 176.789 175.900 0.234 0.000 1.008 95 Y CA -0.195 57.998 58.100 0.155 0.000 1.241 95 Y CB 0.081 38.571 38.460 0.049 0.000 1.153 95 Y HN 0.357 nan 8.280 nan 0.000 0.521 96 Y N 5.695 126.225 120.300 0.384 0.000 2.603 96 Y HA 0.349 4.899 4.550 -0.000 0.000 0.341 96 Y C -0.236 175.794 175.900 0.216 0.000 1.272 96 Y CA -0.725 57.483 58.100 0.181 0.000 1.891 96 Y CB -0.656 37.819 38.460 0.025 0.000 1.910 96 Y HN 0.322 nan 8.280 nan 0.000 0.432 97 V N 0.110 120.052 119.914 0.047 0.000 3.114 97 V HA 0.474 4.594 4.120 -0.000 0.000 0.308 97 V C -1.322 174.791 176.094 0.033 0.000 1.168 97 V CA -1.081 61.240 62.300 0.034 0.000 1.015 97 V CB 2.049 33.919 31.823 0.078 0.000 1.050 97 V HN 0.396 nan 8.190 nan 0.000 0.433 98 H N 1.955 120.996 119.070 -0.048 0.000 2.595 98 H HA 0.710 5.266 4.556 -0.000 0.000 0.313 98 H C -0.523 174.820 175.328 0.026 0.000 1.023 98 H CA 0.468 56.509 56.048 -0.010 0.000 1.218 98 H CB 1.223 30.968 29.762 -0.029 0.000 1.403 98 H HN 1.177 nan 8.280 nan 0.000 0.477 99 T N 5.375 120.171 114.554 0.404 0.000 2.859 99 T HA 0.667 5.017 4.350 -0.000 0.000 0.281 99 T C -0.275 174.651 174.700 0.376 0.000 1.005 99 T CA -0.674 61.560 62.100 0.223 0.000 1.025 99 T CB 0.348 69.191 68.868 -0.042 0.000 0.977 99 T HN 0.525 nan 8.240 nan 0.000 0.458 100 I N 4.947 125.634 120.570 0.196 0.000 2.619 100 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 100 I C -0.466 175.737 176.117 0.144 0.000 1.100 100 I CA -1.305 60.127 61.300 0.220 0.000 1.043 100 I CB 2.181 40.230 38.000 0.082 0.000 1.239 100 I HN 0.732 nan 8.210 nan 0.000 0.420 101 I N 2.207 122.902 120.570 0.209 0.000 2.785 101 I HA 1.004 5.174 4.170 -0.000 0.000 0.302 101 I C -0.736 175.469 176.117 0.146 0.000 1.069 101 I CA -0.585 60.787 61.300 0.119 0.000 1.045 101 I CB 2.217 40.243 38.000 0.042 0.000 1.236 101 I HN 0.586 nan 8.210 nan 0.000 0.429 102 A N 2.982 125.863 122.820 0.102 0.000 2.498 102 A HA 1.046 5.366 4.320 -0.000 0.000 0.298 102 A C -0.248 177.389 177.584 0.088 0.000 1.075 102 A CA -0.058 52.033 52.037 0.091 0.000 0.714 102 A CB 1.603 20.637 19.000 0.057 0.000 1.299 102 A HN 1.448 nan 8.150 nan 0.000 0.407 103 G N -0.718 108.127 108.800 0.075 0.000 2.392 103 G HA2 0.501 4.461 3.960 -0.000 0.000 0.260 103 G HA3 0.501 4.461 3.960 -0.000 0.000 0.260 103 G C -1.915 173.014 174.900 0.049 0.000 1.226 103 G CA -0.526 44.617 45.100 0.070 0.000 0.913 103 G HN 0.960 nan 8.290 nan 0.000 0.483 104 L N 1.618 122.873 121.223 0.055 0.000 2.362 104 L HA 0.464 4.804 4.340 -0.000 0.000 0.271 104 L C -0.290 176.613 176.870 0.053 0.000 1.002 104 L CA -1.102 53.759 54.840 0.037 0.000 0.818 104 L CB 2.060 44.141 42.059 0.037 0.000 1.298 104 L HN 0.850 nan 8.230 nan 0.000 0.420 105 D N 0.366 120.793 120.400 0.045 0.000 2.398 105 D HA -0.015 4.625 4.640 -0.000 0.000 0.264 105 D C 0.308 176.637 176.300 0.048 0.000 1.263 105 D CA -0.371 53.667 54.000 0.064 0.000 1.037 105 D CB 0.482 41.317 40.800 0.057 0.000 1.101 105 D HN 0.489 nan 8.370 nan 0.000 0.551 106 E N -0.325 119.905 120.200 0.049 0.000 2.357 106 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 106 E C -0.624 175.995 176.600 0.031 0.000 1.177 106 E CA -0.043 56.382 56.400 0.042 0.000 0.998 106 E CB -0.278 29.449 29.700 0.045 0.000 1.106 106 E HN 0.149 nan 8.360 nan 0.000 0.470 107 K N -1.802 118.588 120.400 -0.017 0.000 6.995 107 K HA -0.096 4.224 4.320 -0.000 0.000 0.597 107 K C 0.034 176.585 176.600 -0.082 0.000 2.558 107 K CA 0.647 56.898 56.287 -0.059 0.000 2.005 107 K CB -1.270 31.186 32.500 -0.074 0.000 2.517 107 K HN 0.342 nan 8.250 nan 0.000 0.266 108 G N 0.352 109.057 108.800 -0.159 0.000 2.432 108 G HA2 0.472 4.432 3.960 -0.000 0.000 0.239 108 G HA3 0.472 4.432 3.960 -0.000 0.000 0.239 108 G C -0.413 174.383 174.900 -0.172 0.000 1.291 108 G CA 0.351 45.329 45.100 -0.203 0.000 0.863 108 G HN 0.874 nan 8.290 nan 0.000 0.560 109 A N 1.293 124.045 122.820 -0.112 0.000 2.459 109 A HA 0.678 4.998 4.320 -0.000 0.000 0.296 109 A C -0.991 176.559 177.584 -0.058 0.000 1.039 109 A CA -0.461 51.516 52.037 -0.099 0.000 0.698 109 A CB 2.022 21.021 19.000 -0.002 0.000 1.261 109 A HN 1.073 nan 8.150 nan 0.000 0.405 110 V N 2.127 121.947 119.914 -0.156 0.000 2.656 110 V HA 0.583 4.703 4.120 -0.000 0.000 0.307 110 V C -1.456 174.516 176.094 -0.203 0.000 1.051 110 V CA -0.426 61.828 62.300 -0.078 0.000 0.893 110 V CB 1.736 33.513 31.823 -0.077 0.000 0.999 110 V HN 0.816 nan 8.190 nan 0.000 0.426 111 Y N 2.037 122.332 120.300 -0.010 0.000 2.373 111 Y HA 0.593 5.143 4.550 -0.000 0.000 0.336 111 Y C 0.307 176.160 175.900 -0.077 0.000 0.979 111 Y CA -0.484 57.565 58.100 -0.085 0.000 1.080 111 Y CB 2.401 40.797 38.460 -0.106 0.000 1.190 111 Y HN 0.646 nan 8.280 nan 0.000 0.446 112 S N 3.235 118.915 115.700 -0.033 0.000 2.482 112 S HA 0.808 5.278 4.470 -0.000 0.000 0.303 112 S C -1.250 173.288 174.600 -0.103 0.000 1.091 112 S CA -0.525 57.740 58.200 0.108 0.000 1.057 112 S CB 0.701 64.022 63.200 0.201 0.000 1.031 112 S HN 0.348 nan 8.310 nan 0.000 0.485 113 F N 1.215 121.261 119.950 0.159 0.000 2.523 113 F HA 0.553 5.080 4.527 -0.000 0.000 0.329 113 F C 0.582 176.338 175.800 -0.074 0.000 1.061 113 F CA -1.022 57.025 58.000 0.078 0.000 0.967 113 F CB 1.128 40.156 39.000 0.046 0.000 1.218 113 F HN 0.593 nan 8.300 nan 0.000 0.480 114 D N 1.116 121.596 120.400 0.134 0.000 2.312 114 D HA 0.333 4.973 4.640 -0.000 0.000 0.248 114 D C -1.850 174.474 176.300 0.040 0.000 1.086 114 D CA -2.179 51.815 54.000 -0.011 0.000 0.948 114 D CB 1.609 42.427 40.800 0.030 0.000 1.162 114 D HN 0.098 nan 8.370 nan 0.000 0.446 115 P HA -0.088 nan 4.420 nan 0.000 0.220 115 P C 0.577 177.916 177.300 0.066 0.000 1.148 115 P CA 0.946 64.054 63.100 0.013 0.000 0.803 115 P CB 0.192 31.860 31.700 -0.053 0.000 0.782 116 V N -5.720 114.227 119.914 0.055 0.000 3.099 116 V HA 0.655 4.775 4.120 -0.000 0.000 0.356 116 V C 1.236 177.436 176.094 0.177 0.000 1.364 116 V CA 0.265 62.595 62.300 0.049 0.000 1.229 116 V CB -0.480 31.319 31.823 -0.040 0.000 1.227 116 V HN 0.291 nan 8.190 nan 0.000 0.493 117 G N 0.003 108.931 108.800 0.215 0.000 2.213 117 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.226 117 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.226 117 G C 0.408 175.499 174.900 0.318 0.000 0.992 117 G CA 0.203 45.484 45.100 0.301 0.000 0.632 117 G HN 1.040 nan 8.290 nan 0.000 0.511 118 S N 0.660 116.481 115.700 0.202 0.000 2.549 118 S HA 0.592 5.062 4.470 -0.000 0.000 0.283 118 S C -0.033 174.647 174.600 0.133 0.000 1.320 118 S CA 0.550 58.813 58.200 0.105 0.000 1.058 118 S CB 0.145 63.360 63.200 0.026 0.000 0.882 118 S HN 1.610 nan 8.310 nan 0.000 0.498 119 Y N 1.391 121.624 120.300 -0.112 0.000 2.625 119 Y HA 0.860 5.410 4.550 -0.000 0.000 0.338 119 Y C -0.913 174.862 175.900 -0.209 0.000 1.123 119 Y CA -1.178 56.737 58.100 -0.309 0.000 1.046 119 Y CB 1.218 39.270 38.460 -0.681 0.000 1.299 119 Y HN 0.543 nan 8.280 nan 0.000 0.464 120 E N 1.045 121.188 120.200 -0.096 0.000 2.363 120 E HA 0.360 4.710 4.350 -0.000 0.000 0.281 120 E C -1.795 174.742 176.600 -0.106 0.000 0.953 120 E CA -0.820 55.506 56.400 -0.123 0.000 0.778 120 E CB 1.994 31.608 29.700 -0.144 0.000 1.220 120 E HN 0.757 nan 8.360 nan 0.000 0.431 121 R N 2.281 122.645 120.500 -0.228 0.000 2.340 121 R HA 0.396 4.736 4.340 -0.000 0.000 0.300 121 R C -0.581 175.514 176.300 -0.341 0.000 1.069 121 R CA 0.100 55.837 56.100 -0.604 0.000 0.984 121 R CB 0.659 30.532 30.300 -0.711 0.000 1.003 121 R HN 0.598 nan 8.270 nan 0.000 0.459 122 E N 1.838 121.849 120.200 -0.315 0.000 2.433 122 E HA 0.047 4.397 4.350 -0.000 0.000 0.273 122 E C -0.379 176.120 176.600 -0.169 0.000 0.950 122 E CA -0.795 55.492 56.400 -0.187 0.000 0.796 122 E CB 1.858 31.484 29.700 -0.122 0.000 1.330 122 E HN 0.477 nan 8.360 nan 0.000 0.455 123 Q N 0.082 119.812 119.800 -0.117 0.000 2.033 123 Q HA 0.034 4.374 4.340 -0.000 0.000 0.196 123 Q C 0.008 175.963 176.000 -0.074 0.000 0.970 123 Q CA 1.256 57.004 55.803 -0.092 0.000 0.828 123 Q CB 0.261 28.972 28.738 -0.044 0.000 0.895 123 Q HN 0.618 nan 8.270 nan 0.000 0.440 124 C N -0.943 118.321 119.300 -0.060 0.000 3.082 124 C HA 0.914 5.374 4.460 -0.000 0.000 0.324 124 C C -1.288 173.683 174.990 -0.033 0.000 1.210 124 C CA -1.300 57.694 59.018 -0.041 0.000 1.366 124 C CB 1.643 29.363 27.740 -0.033 0.000 1.756 124 C HN 0.410 nan 8.230 nan 0.000 0.485 125 R N 1.616 122.106 120.500 -0.018 0.000 2.515 125 R HA 0.734 5.074 4.340 -0.000 0.000 0.278 125 R C -0.943 175.340 176.300 -0.028 0.000 1.107 125 R CA 0.276 56.370 56.100 -0.010 0.000 0.945 125 R CB 1.171 31.480 30.300 0.014 0.000 1.219 125 R HN 1.701 nan 8.270 nan 0.000 0.434 126 A N 2.084 124.880 122.820 -0.039 0.000 2.303 126 A HA 0.847 5.167 4.320 -0.000 0.000 0.317 126 A C -0.313 177.185 177.584 -0.143 0.000 1.149 126 A CA -0.178 51.810 52.037 -0.080 0.000 0.822 126 A CB 1.351 20.301 19.000 -0.084 0.000 1.131 126 A HN 0.869 nan 8.150 nan 0.000 0.493 127 G N -0.568 108.094 108.800 -0.230 0.000 2.682 127 G HA2 0.780 4.740 3.960 -0.000 0.000 0.300 127 G HA3 0.780 4.740 3.960 -0.000 0.000 0.300 127 G C -0.038 174.746 174.900 -0.193 0.000 1.391 127 G CA 0.180 45.053 45.100 -0.379 0.000 0.990 127 G HN 2.252 nan 8.290 nan 0.000 0.501 128 G N -0.218 108.529 108.800 -0.089 0.000 2.447 128 G HA2 0.368 4.328 3.960 -0.000 0.000 0.220 128 G HA3 0.368 4.328 3.960 -0.000 0.000 0.220 128 G C 1.250 176.096 174.900 -0.090 0.000 1.261 128 G CA 0.690 45.752 45.100 -0.063 0.000 1.000 128 G HN 1.976 nan 8.290 nan 0.000 0.515 129 A N -0.563 122.173 122.820 -0.139 0.000 1.881 129 A HA 0.168 4.488 4.320 -0.000 0.000 0.219 129 A C 2.688 180.027 177.584 -0.408 0.000 1.215 129 A CA 4.167 56.030 52.037 -0.290 0.000 0.648 129 A CB -0.988 17.721 19.000 -0.485 0.000 0.832 129 A HN 2.517 nan 8.150 nan 0.000 0.455 130 A N -1.269 121.300 122.820 -0.419 0.000 2.337 130 A HA 0.594 4.914 4.320 -0.000 0.000 0.227 130 A C 1.953 179.439 177.584 -0.163 0.000 1.259 130 A CA 1.100 52.973 52.037 -0.273 0.000 0.870 130 A CB -0.760 18.063 19.000 -0.295 0.000 0.927 130 A HN 1.092 nan 8.150 nan 0.000 0.497 131 A N 0.871 123.614 122.820 -0.129 0.000 1.927 131 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 131 A C 2.487 180.045 177.584 -0.043 0.000 1.185 131 A CA 2.404 54.392 52.037 -0.082 0.000 0.639 131 A CB -0.939 18.038 19.000 -0.038 0.000 0.820 131 A HN 1.101 nan 8.150 nan 0.000 0.451 132 S N -0.863 114.826 115.700 -0.018 0.000 2.447 132 S HA -0.027 4.443 4.470 -0.000 0.000 0.233 132 S C 1.535 176.135 174.600 -0.001 0.000 1.006 132 S CA 1.428 59.630 58.200 0.002 0.000 0.957 132 S CB -0.396 62.816 63.200 0.020 0.000 0.773 132 S HN 0.269 nan 8.310 nan 0.000 0.507 133 L N 0.685 121.897 121.223 -0.019 0.000 2.270 133 L HA 0.354 4.694 4.340 -0.000 0.000 0.210 133 L C 2.224 179.071 176.870 -0.039 0.000 1.104 133 L CA 1.002 55.825 54.840 -0.029 0.000 0.804 133 L CB -0.408 41.626 42.059 -0.043 0.000 0.937 133 L HN 0.338 nan 8.230 nan 0.000 0.450 134 I N -2.101 118.436 120.570 -0.054 0.000 2.731 134 I HA -0.123 4.047 4.170 -0.000 0.000 0.260 134 I C 2.176 178.332 176.117 0.066 0.000 1.138 134 I CA 0.287 61.578 61.300 -0.014 0.000 1.461 134 I CB -0.183 37.751 38.000 -0.110 0.000 1.128 134 I HN 0.151 nan 8.210 nan 0.000 0.438 135 M N 0.798 120.410 119.600 0.020 0.000 2.082 135 M HA -0.128 4.352 4.480 -0.000 0.000 0.258 135 M C -0.218 176.101 176.300 0.032 0.000 1.069 135 M CA 2.243 57.554 55.300 0.018 0.000 1.102 135 M CB -2.440 30.163 32.600 0.004 0.000 1.336 135 M HN 0.031 nan 8.290 nan 0.000 0.404 136 P HA -0.182 nan 4.420 nan 0.000 0.215 136 P C 1.668 179.022 177.300 0.089 0.000 1.153 136 P CA 1.129 64.261 63.100 0.054 0.000 0.853 136 P CB -0.363 31.372 31.700 0.058 0.000 0.788 137 F N 0.230 120.158 119.950 -0.038 0.000 2.069 137 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 137 F C 1.839 177.612 175.800 -0.044 0.000 1.113 137 F CA 1.522 59.501 58.000 -0.036 0.000 1.214 137 F CB -1.152 37.822 39.000 -0.043 0.000 0.978 137 F HN -0.249 nan 8.300 nan 0.000 0.474 138 L N 0.626 121.776 121.223 -0.121 0.000 2.083 138 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 138 L C 2.186 178.915 176.870 -0.236 0.000 1.083 138 L CA 1.688 56.377 54.840 -0.251 0.000 0.752 138 L CB -1.390 40.610 42.059 -0.098 0.000 0.899 138 L HN 0.157 nan 8.230 nan 0.000 0.433 139 D N -1.110 119.208 120.400 -0.137 0.000 2.144 139 D HA -0.210 4.430 4.640 -0.000 0.000 0.199 139 D C 1.945 178.159 176.300 -0.143 0.000 0.984 139 D CA 1.118 55.045 54.000 -0.121 0.000 0.834 139 D CB -0.117 40.647 40.800 -0.060 0.000 0.955 139 D HN 0.497 nan 8.370 nan 0.000 0.465 140 N N -0.017 118.598 118.700 -0.141 0.000 2.173 140 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 140 N C 1.378 176.796 175.510 -0.152 0.000 1.025 140 N CA 0.586 53.575 53.050 -0.101 0.000 0.852 140 N CB 0.292 38.750 38.487 -0.048 0.000 0.998 140 N HN -0.001 nan 8.380 nan 0.000 0.427 141 Q N 0.140 119.724 119.800 -0.361 0.000 2.424 141 Q HA 0.085 4.425 4.340 -0.000 0.000 0.204 141 Q C 1.653 177.348 176.000 -0.507 0.000 0.933 141 Q CA 0.350 55.923 55.803 -0.383 0.000 0.929 141 Q CB 0.863 29.192 28.738 -0.683 0.000 1.037 141 Q HN 0.323 nan 8.270 nan 0.000 0.511 142 V N 0.378 119.943 119.914 -0.582 0.000 3.151 142 V HA 0.077 4.197 4.120 -0.000 0.000 0.241 142 V C 1.115 176.679 176.094 -0.884 0.000 1.173 142 V CA 0.581 62.475 62.300 -0.678 0.000 1.154 142 V CB 0.168 31.751 31.823 -0.401 0.000 0.898 142 V HN 0.256 nan 8.190 nan 0.000 0.473 143 N N -0.510 117.825 118.700 -0.609 0.000 2.214 143 N HA 0.153 4.893 4.740 -0.000 0.000 0.214 143 N C 0.776 176.106 175.510 -0.299 0.000 1.132 143 N CA 0.131 52.913 53.050 -0.446 0.000 0.856 143 N CB 0.818 39.177 38.487 -0.213 0.000 1.020 143 N HN 0.291 nan 8.380 nan 0.000 0.509 144 F N 0.115 119.989 119.950 -0.127 0.000 2.286 144 F HA -0.377 4.150 4.527 -0.000 0.000 0.536 144 F C 0.586 176.342 175.800 -0.073 0.000 0.748 144 F CA 1.473 59.411 58.000 -0.102 0.000 1.405 144 F CB -1.338 37.606 39.000 -0.093 0.000 1.276 144 F HN 0.121 nan 8.300 nan 0.000 0.243 145 Y N 0.586 120.952 120.300 0.110 0.000 2.429 145 Y HA 0.613 5.163 4.550 -0.000 0.000 0.342 145 Y C 0.027 175.991 175.900 0.107 0.000 1.004 145 Y CA -1.421 56.730 58.100 0.085 0.000 1.075 145 Y CB 1.060 39.549 38.460 0.049 0.000 1.214 145 Y HN 0.095 nan 8.280 nan 0.000 0.455 146 L N 3.614 124.924 121.223 0.146 0.000 2.452 146 L HA 0.345 4.685 4.340 -0.000 0.000 0.267 146 L C 0.571 177.692 176.870 0.417 0.000 1.188 146 L CA -0.481 54.497 54.840 0.229 0.000 0.821 146 L CB 0.316 42.430 42.059 0.091 0.000 1.102 146 L HN 0.664 nan 8.230 nan 0.000 0.470 147 S N 0.513 116.345 115.700 0.219 0.000 2.707 147 S HA 0.212 4.682 4.470 -0.000 0.000 0.276 147 S C 0.805 175.342 174.600 -0.106 0.000 1.179 147 S CA -0.562 57.676 58.200 0.063 0.000 0.992 147 S CB 1.746 64.935 63.200 -0.018 0.000 1.030 147 S HN 0.462 nan 8.310 nan 0.000 0.554 148 V N 0.990 120.488 119.914 -0.693 0.000 2.490 148 V HA -0.131 3.989 4.120 -0.000 0.000 0.250 148 V C 2.161 178.135 176.094 -0.201 0.000 1.061 148 V CA 2.382 64.212 62.300 -0.783 0.000 1.064 148 V CB -1.176 30.061 31.823 -0.976 0.000 0.670 148 V HN 0.927 nan 8.190 nan 0.000 0.461 149 E N -0.016 120.099 120.200 -0.142 0.000 2.106 149 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 149 E C 2.133 178.730 176.600 -0.004 0.000 0.984 149 E CA 1.339 57.709 56.400 -0.050 0.000 0.806 149 E CB -0.235 29.441 29.700 -0.040 0.000 0.750 149 E HN 0.643 nan 8.360 nan 0.000 0.458 150 E N 0.164 120.373 120.200 0.016 0.000 2.107 150 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 150 E C 1.811 178.452 176.600 0.068 0.000 0.982 150 E CA 0.559 56.984 56.400 0.043 0.000 0.809 150 E CB -0.028 29.704 29.700 0.054 0.000 0.756 150 E HN 0.087 nan 8.360 nan 0.000 0.459 151 V N 1.090 121.075 119.914 0.118 0.000 2.427 151 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 151 V C 2.297 178.465 176.094 0.123 0.000 1.051 151 V CA 1.336 63.735 62.300 0.164 0.000 1.048 151 V CB -0.410 31.620 31.823 0.345 0.000 0.666 151 V HN 0.340 nan 8.190 nan 0.000 0.456 152 I N -0.097 120.527 120.570 0.089 0.000 2.361 152 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 152 I C 2.431 178.551 176.117 0.005 0.000 1.133 152 I CA 1.596 62.926 61.300 0.049 0.000 1.413 152 I CB -0.798 37.220 38.000 0.029 0.000 1.073 152 I HN 0.388 nan 8.210 nan 0.000 0.424 153 K N 0.888 121.297 120.400 0.014 0.000 2.026 153 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 153 K C 2.185 178.825 176.600 0.066 0.000 1.048 153 K CA 1.119 57.410 56.287 0.007 0.000 0.929 153 K CB -0.165 32.347 32.500 0.021 0.000 0.713 153 K HN 0.253 nan 8.250 nan 0.000 0.439 154 L N 0.755 122.042 121.223 0.107 0.000 2.042 154 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 154 L C 2.396 179.412 176.870 0.242 0.000 1.076 154 L CA 0.942 55.900 54.840 0.197 0.000 0.749 154 L CB -0.570 41.545 42.059 0.093 0.000 0.893 154 L HN 0.012 nan 8.230 nan 0.000 0.432 155 V N -0.090 119.929 119.914 0.176 0.000 2.261 155 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 155 V C 2.644 178.891 176.094 0.256 0.000 1.047 155 V CA 1.831 64.271 62.300 0.234 0.000 1.015 155 V CB -0.612 31.309 31.823 0.162 0.000 0.642 155 V HN 0.419 nan 8.190 nan 0.000 0.446 156 R N -0.175 120.363 120.500 0.064 0.000 2.073 156 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 156 R C 2.107 178.431 176.300 0.040 0.000 1.134 156 R CA 1.827 57.909 56.100 -0.030 0.000 0.952 156 R CB -0.530 29.625 30.300 -0.241 0.000 0.850 156 R HN 0.500 nan 8.270 nan 0.000 0.433 157 D N 0.145 120.568 120.400 0.039 0.000 2.117 157 D HA -0.089 4.551 4.640 -0.000 0.000 0.197 157 D C 1.951 178.196 176.300 -0.092 0.000 0.987 157 D CA 1.220 55.209 54.000 -0.019 0.000 0.829 157 D CB -0.223 40.590 40.800 0.023 0.000 0.961 157 D HN 0.018 nan 8.370 nan 0.000 0.460 158 S N -0.222 115.480 115.700 0.004 0.000 2.387 158 S HA -0.151 4.319 4.470 -0.000 0.000 0.230 158 S C 1.739 176.229 174.600 -0.183 0.000 1.035 158 S CA 0.817 58.950 58.200 -0.112 0.000 1.014 158 S CB -0.282 62.958 63.200 0.066 0.000 0.836 158 S HN 0.229 nan 8.310 nan 0.000 0.466 159 F N 1.666 121.571 119.950 -0.075 0.000 2.270 159 F HA -0.021 4.506 4.527 -0.000 0.000 0.295 159 F C 2.863 178.620 175.800 -0.072 0.000 1.087 159 F CA 1.249 59.210 58.000 -0.065 0.000 1.365 159 F CB -1.063 37.906 39.000 -0.051 0.000 1.056 159 F HN 0.234 nan 8.300 nan 0.000 0.506 160 T N -3.415 111.188 114.554 0.081 0.000 2.867 160 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 160 T C 2.139 176.817 174.700 -0.036 0.000 1.057 160 T CA 1.492 63.601 62.100 0.015 0.000 1.136 160 T CB -0.661 68.196 68.868 -0.018 0.000 0.874 160 T HN 0.090 nan 8.240 nan 0.000 0.466 161 S N 1.802 117.442 115.700 -0.100 0.000 2.355 161 S HA 0.174 4.644 4.470 -0.000 0.000 0.222 161 S C 2.674 177.211 174.600 -0.106 0.000 1.031 161 S CA 0.868 58.984 58.200 -0.139 0.000 0.993 161 S CB -0.827 62.218 63.200 -0.260 0.000 0.859 161 S HN 0.734 nan 8.310 nan 0.000 0.453 162 A N 1.234 123.974 122.820 -0.132 0.000 1.940 162 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 162 A C 2.267 179.844 177.584 -0.011 0.000 1.176 162 A CA 2.081 54.054 52.037 -0.107 0.000 0.631 162 A CB -1.327 17.530 19.000 -0.239 0.000 0.814 162 A HN 0.481 nan 8.150 nan 0.000 0.446 163 T N -0.017 114.543 114.554 0.010 0.000 2.833 163 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 163 T C 1.742 176.464 174.700 0.036 0.000 1.054 163 T CA 1.444 63.574 62.100 0.050 0.000 1.135 163 T CB -0.185 68.719 68.868 0.060 0.000 0.869 163 T HN 0.496 nan 8.240 nan 0.000 0.466 164 E N 0.901 121.106 120.200 0.008 0.000 2.107 164 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 164 E C 2.253 178.854 176.600 0.002 0.000 0.982 164 E CA 0.786 57.185 56.400 -0.002 0.000 0.809 164 E CB 0.014 29.701 29.700 -0.022 0.000 0.756 164 E HN 0.295 nan 8.360 nan 0.000 0.459 165 R N -0.351 120.154 120.500 0.009 0.000 2.308 165 R HA 0.139 4.479 4.340 -0.000 0.000 0.202 165 R C 0.244 176.560 176.300 0.027 0.000 0.898 165 R CA 0.082 56.186 56.100 0.008 0.000 1.046 165 R CB 0.051 30.350 30.300 -0.002 0.000 1.026 165 R HN 0.187 nan 8.270 nan 0.000 0.512 166 H N 0.757 119.820 119.070 -0.012 0.000 2.505 166 H HA 0.211 4.767 4.556 -0.000 0.000 0.338 166 H C 1.555 176.897 175.328 0.023 0.000 1.057 166 H CA -0.343 55.708 56.048 0.005 0.000 1.202 166 H CB 1.219 30.977 29.762 -0.007 0.000 1.466 166 H HN -0.036 nan 8.280 nan 0.000 0.499 167 I N 1.143 121.718 120.570 0.010 0.000 3.001 167 I HA -0.079 4.091 4.170 -0.000 0.000 0.268 167 I C 0.362 176.603 176.117 0.206 0.000 1.267 167 I CA 1.031 62.386 61.300 0.092 0.000 1.472 167 I CB 0.040 38.062 38.000 0.037 0.000 1.089 167 I HN 0.618 nan 8.210 nan 0.000 0.468 168 Q N 1.063 121.114 119.800 0.417 0.000 2.319 168 Q HA 0.292 4.632 4.340 -0.000 0.000 0.202 168 Q C -0.029 176.075 176.000 0.174 0.000 0.896 168 Q CA -0.019 55.958 55.803 0.289 0.000 0.942 168 Q CB 1.234 30.152 28.738 0.300 0.000 1.083 168 Q HN 0.388 nan 8.270 nan 0.000 0.510 169 V N 0.507 120.524 119.914 0.172 0.000 2.417 169 V HA 0.788 4.908 4.120 -0.000 0.000 0.291 169 V C 0.385 176.552 176.094 0.122 0.000 1.024 169 V CA -0.194 62.173 62.300 0.113 0.000 0.861 169 V CB 1.266 33.123 31.823 0.058 0.000 0.985 169 V HN 0.395 nan 8.190 nan 0.000 0.436 170 G N 2.606 111.482 108.800 0.127 0.000 2.344 170 G HA2 0.421 4.381 3.960 -0.000 0.000 0.282 170 G HA3 0.421 4.381 3.960 -0.000 0.000 0.282 170 G C -0.627 174.338 174.900 0.108 0.000 1.281 170 G CA 0.307 45.472 45.100 0.108 0.000 0.877 170 G HN 0.505 nan 8.290 nan 0.000 0.494 171 D N -1.328 119.130 120.400 0.097 0.000 4.018 171 D HA -0.161 4.479 4.640 -0.000 0.000 0.207 171 D C 0.857 177.235 176.300 0.130 0.000 1.219 171 D CA 3.402 57.474 54.000 0.119 0.000 2.366 171 D CB -1.383 39.504 40.800 0.145 0.000 1.202 171 D HN 1.915 nan 8.370 nan 0.000 0.414 172 G N -0.318 108.559 108.800 0.128 0.000 2.673 172 G HA2 0.529 4.489 3.960 -0.000 0.000 0.292 172 G HA3 0.529 4.489 3.960 -0.000 0.000 0.292 172 G C -2.148 172.730 174.900 -0.036 0.000 1.450 172 G CA -0.308 44.822 45.100 0.049 0.000 0.837 172 G HN 0.286 nan 8.290 nan 0.000 0.505 173 L N 0.289 121.343 121.223 -0.283 0.000 2.349 173 L HA 0.814 5.154 4.340 -0.000 0.000 0.278 173 L C -0.427 176.345 176.870 -0.162 0.000 0.996 173 L CA -0.747 53.915 54.840 -0.296 0.000 0.825 173 L CB 1.866 43.681 42.059 -0.406 0.000 1.243 173 L HN 0.639 nan 8.230 nan 0.000 0.412 174 E N 5.027 125.212 120.200 -0.026 0.000 2.176 174 E HA 0.606 4.956 4.350 -0.000 0.000 0.267 174 E C -1.424 175.173 176.600 -0.006 0.000 0.893 174 E CA -0.530 55.942 56.400 0.121 0.000 0.761 174 E CB 1.285 31.112 29.700 0.212 0.000 1.133 174 E HN 0.684 nan 8.360 nan 0.000 0.409 175 I N 4.421 125.013 120.570 0.038 0.000 2.474 175 I HA 0.315 4.485 4.170 -0.000 0.000 0.294 175 I C -1.015 175.130 176.117 0.048 0.000 1.005 175 I CA -1.125 60.193 61.300 0.029 0.000 1.113 175 I CB 1.381 39.423 38.000 0.070 0.000 1.289 175 I HN 0.384 nan 8.210 nan 0.000 0.436 176 L N 6.912 128.160 121.223 0.041 0.000 2.305 176 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 176 L C -0.586 176.330 176.870 0.076 0.000 1.013 176 L CA -0.181 54.689 54.840 0.051 0.000 0.819 176 L CB 1.370 43.450 42.059 0.035 0.000 1.227 176 L HN 0.368 nan 8.230 nan 0.000 0.417 177 I N 4.196 124.818 120.570 0.086 0.000 2.354 177 I HA 0.440 4.610 4.170 -0.000 0.000 0.292 177 I C -0.298 175.885 176.117 0.111 0.000 0.989 177 I CA -0.450 60.921 61.300 0.118 0.000 1.188 177 I CB 1.731 39.798 38.000 0.112 0.000 1.342 177 I HN 0.111 nan 8.210 nan 0.000 0.457 178 V N 5.551 125.546 119.914 0.134 0.000 2.417 178 V HA 0.743 4.863 4.120 -0.000 0.000 0.291 178 V C 0.199 176.376 176.094 0.139 0.000 1.024 178 V CA -0.340 62.027 62.300 0.112 0.000 0.861 178 V CB 1.508 33.386 31.823 0.091 0.000 0.985 178 V HN 0.944 nan 8.190 nan 0.000 0.436 179 T N 1.435 116.054 114.554 0.109 0.000 2.804 179 T HA 0.586 4.936 4.350 -0.000 0.000 0.290 179 T C -0.271 174.474 174.700 0.075 0.000 1.099 179 T CA -1.069 61.097 62.100 0.110 0.000 1.011 179 T CB 1.837 70.761 68.868 0.094 0.000 1.291 179 T HN 0.694 nan 8.240 nan 0.000 0.523 183 G N 0.312 109.137 108.800 0.042 0.000 2.342 183 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.220 183 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.220 183 G C -1.318 173.613 174.900 0.051 0.000 1.243 183 G CA -0.341 44.784 45.100 0.043 0.000 1.083 183 G HN 0.175 nan 8.290 nan 0.000 0.500 184 V N 1.248 121.191 119.914 0.048 0.000 2.417 184 V HA 0.759 4.879 4.120 -0.000 0.000 0.291 184 V C 0.575 176.696 176.094 0.045 0.000 1.024 184 V CA -0.344 61.988 62.300 0.053 0.000 0.861 184 V CB 1.396 33.253 31.823 0.056 0.000 0.985 184 V HN 0.916 nan 8.190 nan 0.000 0.436 185 R N 3.839 124.368 120.500 0.048 0.000 2.778 185 R HA 0.699 5.039 4.340 -0.000 0.000 0.277 185 R C -1.023 175.303 176.300 0.043 0.000 0.977 185 R CA -0.829 55.295 56.100 0.039 0.000 0.950 185 R CB 1.852 32.173 30.300 0.036 0.000 1.165 185 R HN 0.683 nan 8.270 nan 0.000 0.474 186 K N 1.746 122.166 120.400 0.033 0.000 2.324 186 K HA 0.337 4.657 4.320 -0.000 0.000 0.253 186 K C -1.199 175.417 176.600 0.027 0.000 0.932 186 K CA -0.715 55.594 56.287 0.037 0.000 0.799 186 K CB 2.414 34.935 32.500 0.035 0.000 1.154 186 K HN 0.512 nan 8.250 nan 0.000 0.425 187 E N 1.712 121.934 120.200 0.037 0.000 2.288 187 E HA 0.410 4.760 4.350 -0.000 0.000 0.268 187 E C -1.625 174.956 176.600 -0.032 0.000 0.885 187 E CA -0.873 55.510 56.400 -0.029 0.000 0.767 187 E CB 2.154 31.875 29.700 0.035 0.000 1.220 187 E HN 0.314 nan 8.360 nan 0.000 0.427 188 F N 2.378 122.069 119.950 -0.432 0.000 2.547 188 F HA 0.491 5.018 4.527 -0.000 0.000 0.316 188 F C -1.844 173.568 175.800 -0.646 0.000 1.121 188 F CA -0.497 57.287 58.000 -0.361 0.000 0.911 188 F CB 1.072 39.950 39.000 -0.205 0.000 1.179 188 F HN 0.380 nan 8.300 nan 0.000 0.443 189 Y N 3.282 123.010 120.300 -0.954 0.000 2.477 189 Y HA 0.397 4.947 4.550 -0.000 0.000 0.347 189 Y C -0.206 175.121 175.900 -0.956 0.000 0.981 189 Y CA -1.124 56.548 58.100 -0.712 0.000 1.033 189 Y CB 1.652 39.895 38.460 -0.361 0.000 1.245 189 Y HN 0.468 nan 8.280 nan 0.000 0.455 190 E N 3.002 122.974 120.200 -0.380 0.000 2.373 190 E HA 0.450 4.800 4.350 -0.000 0.000 0.263 190 E C -0.940 175.597 176.600 -0.105 0.000 1.073 190 E CA -0.306 55.963 56.400 -0.219 0.000 0.894 190 E CB 1.401 31.081 29.700 -0.033 0.000 1.008 190 E HN 0.494 nan 8.360 nan 0.000 0.420 191 L N 1.137 122.335 121.223 -0.042 0.000 2.327 191 L HA 0.380 4.719 4.340 -0.000 0.000 0.258 191 L C 0.022 176.910 176.870 0.030 0.000 1.024 191 L CA -1.092 53.750 54.840 0.002 0.000 0.825 191 L CB 1.812 43.887 42.059 0.028 0.000 1.386 191 L HN 0.283 nan 8.230 nan 0.000 0.417 192 K N 0.676 121.096 120.400 0.033 0.000 2.489 192 K HA 0.046 4.365 4.320 -0.000 0.000 0.278 192 K C 0.263 176.892 176.600 0.048 0.000 1.000 192 K CA 0.292 56.600 56.287 0.035 0.000 1.012 192 K CB 0.552 33.069 32.500 0.027 0.000 0.903 192 K HN 0.421 nan 8.250 nan 0.000 0.485 193 R N 1.595 122.122 120.500 0.046 0.000 2.388 193 R HA -0.007 4.333 4.340 -0.000 0.000 0.247 193 R C 0.070 176.397 176.300 0.045 0.000 0.931 193 R CA -0.071 56.062 56.100 0.054 0.000 1.082 193 R CB -0.090 30.243 30.300 0.055 0.000 1.135 193 R HN 0.671 nan 8.270 nan 0.000 0.525 194 D N 0.000 120.421 120.400 0.036 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.015 54.000 0.024 0.000 0.868 194 D CB 0.000 40.807 40.800 0.012 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683