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 2zjr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGILGTKIG MTQIWKNDRA IPVTVVLAGP CPIVQRKTAQ TDGYEAVQIG DATA SEQUENCE YAPKAERKVN KPMQGHFAKA GVAPTRILRE FRGFAPDGDS VNVDIFAEGE DATA SEQUENCE KIDATGTSKG KGTQGVMKRW NFAGGPASHG SKKWHRRPGS IGQRKTPGRV DATA SEQUENCE YKGKRMAGHM GMERVTVQNL EVVEIRAGEN LILVKGAIPG ANGGLVVLRS DATA SEQUENCE AAKAS 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 0.000 176.421 176.300 0.201 0.000 1.140 1 M CA 0.000 55.420 55.300 0.200 0.000 0.988 1 M CB 0.000 32.715 32.600 0.192 0.000 1.302 2 K N 1.722 122.268 120.400 0.243 0.000 2.508 2 K HA 0.390 4.710 4.320 0.000 0.000 0.273 2 K C -0.051 176.432 176.600 -0.195 0.000 0.964 2 K CA 1.146 57.462 56.287 0.049 0.000 0.948 2 K CB 0.014 32.653 32.500 0.232 0.000 0.917 2 K HN 0.668 nan 8.250 nan 0.000 0.512 3 G N 0.441 108.846 108.800 -0.658 0.000 2.340 3 G HA2 0.414 4.374 3.960 0.000 0.000 0.298 3 G HA3 0.414 4.374 3.960 0.000 0.000 0.298 3 G C -1.757 172.707 174.900 -0.727 0.000 1.498 3 G CA -0.816 44.105 45.100 -0.297 0.000 0.847 3 G HN 0.505 nan 8.290 nan 0.000 0.594 4 I N -1.005 119.454 120.570 -0.185 0.000 3.343 4 I HA 0.740 4.910 4.170 0.000 0.000 0.315 4 I C -1.149 174.996 176.117 0.047 0.000 1.153 4 I CA -1.275 59.899 61.300 -0.210 0.000 0.952 4 I CB 2.225 40.166 38.000 -0.098 0.000 1.287 4 I HN 0.468 nan 8.210 nan 0.000 0.472 5 L N 1.445 122.650 121.223 -0.029 0.000 2.322 5 L HA 0.932 5.272 4.340 0.000 0.000 0.269 5 L C -0.067 176.570 176.870 -0.388 0.000 1.012 5 L CA -0.128 54.643 54.840 -0.115 0.000 0.815 5 L CB 1.720 43.722 42.059 -0.094 0.000 1.295 5 L HN 0.705 nan 8.230 nan 0.000 0.438 6 G N -0.439 108.039 108.800 -0.537 0.000 2.506 6 G HA2 0.516 4.476 3.960 0.000 0.000 0.292 6 G HA3 0.516 4.476 3.960 0.000 0.000 0.292 6 G C -1.705 172.979 174.900 -0.359 0.000 1.425 6 G CA -0.506 44.248 45.100 -0.578 0.000 0.788 6 G HN 0.383 nan 8.290 nan 0.000 0.490 7 T N 0.846 115.328 114.554 -0.119 0.000 2.779 7 T HA 0.477 4.827 4.350 0.000 0.000 0.280 7 T C 0.302 175.013 174.700 0.017 0.000 0.987 7 T CA -0.517 61.604 62.100 0.036 0.000 0.966 7 T CB 1.634 70.607 68.868 0.174 0.000 0.933 7 T HN 0.665 nan 8.240 nan 0.000 0.442 8 K N 2.606 123.010 120.400 0.006 0.000 2.276 8 K HA 0.327 4.648 4.320 0.000 0.000 0.259 8 K C 0.149 176.757 176.600 0.013 0.000 1.001 8 K CA -0.082 56.204 56.287 -0.001 0.000 0.927 8 K CB 0.304 32.799 32.500 -0.009 0.000 0.969 8 K HN 0.597 nan 8.250 nan 0.000 0.490 9 I N 0.521 121.096 120.570 0.007 0.000 4.770 9 I HA 0.270 4.440 4.170 0.000 0.000 0.327 9 I C 0.650 176.769 176.117 0.004 0.000 1.271 9 I CA -0.091 61.217 61.300 0.012 0.000 1.320 9 I CB 1.279 39.290 38.000 0.018 0.000 1.319 9 I HN 0.867 nan 8.210 nan 0.000 0.462 10 G N 1.376 110.173 108.800 -0.005 0.000 2.352 10 G HA2 0.343 4.303 3.960 0.000 0.000 0.302 10 G HA3 0.343 4.303 3.960 0.000 0.000 0.302 10 G C -1.432 173.457 174.900 -0.018 0.000 1.370 10 G CA -0.758 44.337 45.100 -0.010 0.000 0.918 10 G HN -0.132 nan 8.290 nan 0.000 0.610 11 M N -0.345 119.241 119.600 -0.024 0.000 2.796 11 M HA 0.861 5.341 4.480 0.000 0.000 0.303 11 M C 0.040 176.318 176.300 -0.038 0.000 1.240 11 M CA -0.824 54.455 55.300 -0.036 0.000 0.831 11 M CB 2.531 35.106 32.600 -0.042 0.000 1.750 11 M HN 0.895 nan 8.290 nan 0.000 0.484 12 T N -0.533 113.988 114.554 -0.055 0.000 2.717 12 T HA 0.191 4.541 4.350 0.000 0.000 0.315 12 T C -2.049 172.586 174.700 -0.109 0.000 1.746 12 T CA -0.723 61.341 62.100 -0.060 0.000 1.001 12 T CB 1.634 70.482 68.868 -0.034 0.000 1.673 12 T HN 0.694 nan 8.240 nan 0.000 0.498 13 Q N 1.120 120.837 119.800 -0.139 0.000 2.259 13 Q HA 0.720 5.060 4.340 0.000 0.000 0.246 13 Q C -0.695 175.132 176.000 -0.288 0.000 0.920 13 Q CA -0.501 55.126 55.803 -0.294 0.000 0.895 13 Q CB 1.342 29.837 28.738 -0.404 0.000 1.220 13 Q HN 0.507 nan 8.270 nan 0.000 0.439 14 I N 1.421 121.730 120.570 -0.436 0.000 2.685 14 I HA 0.195 4.365 4.170 0.000 0.000 0.289 14 I C -1.317 174.629 176.117 -0.284 0.000 1.292 14 I CA -0.558 60.615 61.300 -0.212 0.000 1.050 14 I CB 1.742 39.690 38.000 -0.086 0.000 1.301 14 I HN 0.535 nan 8.210 nan 0.000 0.425 15 W N 6.238 127.538 121.300 -0.000 0.000 2.335 15 W HA 0.372 5.032 4.660 0.000 0.000 0.307 15 W C 0.059 176.578 176.519 0.000 0.000 1.117 15 W CA -0.705 56.640 57.345 -0.000 0.000 1.228 15 W CB 1.737 31.197 29.460 0.000 0.000 1.240 15 W HN 0.266 nan 8.180 nan 0.000 0.468 16 K N 4.407 124.909 120.400 0.171 0.000 2.414 16 K HA 0.188 4.508 4.320 0.000 0.000 0.251 16 K C 0.075 176.748 176.600 0.120 0.000 1.037 16 K CA 0.150 56.504 56.287 0.111 0.000 0.980 16 K CB 0.210 32.740 32.500 0.051 0.000 1.280 16 K HN 0.676 nan 8.250 nan 0.000 0.451 17 N N 2.130 120.904 118.700 0.123 0.000 3.133 17 N HA -0.228 4.512 4.740 0.000 0.000 0.227 17 N C -0.598 174.985 175.510 0.121 0.000 0.528 17 N CA 1.530 54.637 53.050 0.095 0.000 1.980 17 N CB -0.845 37.685 38.487 0.071 0.000 1.651 17 N HN 0.578 nan 8.380 nan 0.000 0.346 18 D N 0.258 120.741 120.400 0.138 0.000 2.556 18 D HA 0.193 4.833 4.640 0.000 0.000 0.237 18 D C -0.787 175.673 176.300 0.267 0.000 1.296 18 D CA -0.094 54.000 54.000 0.157 0.000 0.807 18 D CB 0.504 41.347 40.800 0.072 0.000 1.084 18 D HN 0.392 nan 8.370 nan 0.000 0.510 19 R N 0.359 121.008 120.500 0.249 0.000 2.295 19 R HA 0.792 5.132 4.340 0.000 0.000 0.324 19 R C -0.385 175.966 176.300 0.085 0.000 0.968 19 R CA -0.826 55.377 56.100 0.171 0.000 0.837 19 R CB 1.397 31.738 30.300 0.068 0.000 1.133 19 R HN -0.153 nan 8.270 nan 0.000 0.450 20 A N 5.742 128.502 122.820 -0.100 0.000 2.451 20 A HA 0.380 4.700 4.320 0.000 0.000 0.266 20 A C -0.114 177.218 177.584 -0.419 0.000 1.119 20 A CA -0.475 51.090 52.037 -0.787 0.000 0.786 20 A CB -0.124 18.433 19.000 -0.738 0.000 1.061 20 A HN 0.804 nan 8.150 nan 0.000 0.503 21 I N 4.588 124.912 120.570 -0.411 0.000 2.498 21 I HA 0.391 4.561 4.170 0.000 0.000 0.290 21 I C -2.328 173.651 176.117 -0.231 0.000 1.032 21 I CA -2.283 58.877 61.300 -0.233 0.000 1.073 21 I CB 2.571 40.485 38.000 -0.143 0.000 1.251 21 I HN 0.452 nan 8.210 nan 0.000 0.426 22 P HA 0.354 nan 4.420 nan 0.000 0.282 22 P C -0.965 176.271 177.300 -0.108 0.000 1.249 22 P CA -0.273 62.740 63.100 -0.145 0.000 0.806 22 P CB 1.878 33.509 31.700 -0.116 0.000 0.984 23 V N -1.213 118.646 119.914 -0.093 0.000 3.159 23 V HA 0.662 4.782 4.120 0.000 0.000 0.308 23 V C -0.456 175.603 176.094 -0.057 0.000 1.190 23 V CA -0.756 61.501 62.300 -0.071 0.000 1.037 23 V CB 1.738 33.523 31.823 -0.063 0.000 1.060 23 V HN 0.426 nan 8.190 nan 0.000 0.437 24 T N 1.790 116.314 114.554 -0.050 0.000 2.809 24 T HA 0.534 4.884 4.350 0.000 0.000 0.296 24 T C -0.307 174.373 174.700 -0.033 0.000 1.015 24 T CA -0.283 61.793 62.100 -0.041 0.000 0.954 24 T CB 1.163 70.005 68.868 -0.044 0.000 0.950 24 T HN 0.713 nan 8.240 nan 0.000 0.450 25 V N 4.895 124.795 119.914 -0.022 0.000 2.470 25 V HA 0.266 4.386 4.120 0.000 0.000 0.276 25 V C 0.266 176.357 176.094 -0.006 0.000 1.040 25 V CA -0.413 61.881 62.300 -0.011 0.000 1.008 25 V CB 0.476 32.299 31.823 -0.001 0.000 0.990 25 V HN 0.621 nan 8.190 nan 0.000 0.477 26 V N 6.336 126.247 119.914 -0.005 0.000 2.495 26 V HA 0.434 4.554 4.120 0.000 0.000 0.298 26 V C -0.225 175.880 176.094 0.019 0.000 1.031 26 V CA -0.643 61.656 62.300 -0.002 0.000 0.871 26 V CB 1.932 33.743 31.823 -0.021 0.000 0.988 26 V HN 0.769 nan 8.190 nan 0.000 0.432 27 L N 4.631 125.875 121.223 0.034 0.000 2.270 27 L HA 0.728 5.068 4.340 0.000 0.000 0.286 27 L C 0.612 177.521 176.870 0.065 0.000 1.059 27 L CA -0.221 54.660 54.840 0.068 0.000 0.839 27 L CB 0.757 42.878 42.059 0.103 0.000 1.221 27 L HN 0.786 nan 8.230 nan 0.000 0.431 28 A N 4.848 127.706 122.820 0.062 0.000 3.000 28 A HA 0.546 4.866 4.320 0.000 0.000 0.315 28 A C 0.788 178.441 177.584 0.115 0.000 1.434 28 A CA -0.075 51.986 52.037 0.040 0.000 1.108 28 A CB -0.463 18.578 19.000 0.068 0.000 1.171 28 A HN 0.812 nan 8.150 nan 0.000 0.524 29 G N 2.527 111.484 108.800 0.262 0.000 2.670 29 G HA2 0.332 4.292 3.960 0.000 0.000 0.233 29 G HA3 0.332 4.292 3.960 0.000 0.000 0.233 29 G C -2.014 173.016 174.900 0.216 0.000 1.251 29 G CA -0.678 44.598 45.100 0.293 0.000 0.849 29 G HN 0.508 nan 8.290 nan 0.000 0.588 30 P HA 0.088 nan 4.420 nan 0.000 0.268 30 P C -0.522 176.847 177.300 0.116 0.000 1.208 30 P CA -0.059 63.090 63.100 0.081 0.000 0.777 30 P CB 0.774 32.498 31.700 0.041 0.000 0.875 31 C N 4.359 123.708 119.300 0.081 0.000 2.322 31 C HA 0.429 4.889 4.460 0.000 0.000 0.324 31 C C -2.157 172.870 174.990 0.063 0.000 1.249 31 C CA -1.534 57.544 59.018 0.099 0.000 1.453 31 C CB 1.148 28.932 27.740 0.073 0.000 2.145 31 C HN 0.508 nan 8.230 nan 0.000 0.466 32 P HA 0.353 nan 4.420 nan 0.000 0.273 32 P C -0.799 176.547 177.300 0.078 0.000 1.250 32 P CA -0.097 63.030 63.100 0.046 0.000 0.793 32 P CB 0.545 32.256 31.700 0.019 0.000 1.011 33 I N 1.213 121.824 120.570 0.069 0.000 2.355 33 I HA 0.141 4.311 4.170 0.000 0.000 0.288 33 I C 0.879 177.047 176.117 0.086 0.000 0.999 33 I CA -0.621 60.731 61.300 0.088 0.000 1.163 33 I CB 1.652 39.688 38.000 0.060 0.000 1.316 33 I HN 0.132 nan 8.210 nan 0.000 0.454 34 V N 2.488 122.474 119.914 0.120 0.000 3.319 34 V HA 0.390 4.510 4.120 0.000 0.000 0.317 34 V C -0.041 176.042 176.094 -0.019 0.000 1.411 34 V CA 0.091 62.436 62.300 0.075 0.000 1.112 34 V CB -0.024 31.914 31.823 0.192 0.000 1.031 34 V HN 0.921 nan 8.190 nan 0.000 0.448 35 Q N 0.919 120.745 119.800 0.045 0.000 2.913 35 Q HA 0.327 4.667 4.340 0.000 0.000 0.213 35 Q C -1.665 174.373 176.000 0.062 0.000 0.981 35 Q CA -0.426 55.403 55.803 0.043 0.000 1.133 35 Q CB 1.185 29.983 28.738 0.101 0.000 1.839 35 Q HN 0.605 nan 8.270 nan 0.000 0.540 36 R N 3.484 124.002 120.500 0.029 0.000 2.239 36 R HA 0.414 4.754 4.340 0.000 0.000 0.332 36 R C -0.647 175.638 176.300 -0.024 0.000 0.988 36 R CA -0.849 55.262 56.100 0.018 0.000 0.859 36 R CB 1.170 31.472 30.300 0.003 0.000 1.148 36 R HN 0.295 nan 8.270 nan 0.000 0.482 37 K N 2.392 122.757 120.400 -0.057 0.000 2.276 37 K HA 0.206 4.526 4.320 0.000 0.000 0.283 37 K C -0.017 176.452 176.600 -0.219 0.000 1.044 37 K CA -0.072 56.103 56.287 -0.186 0.000 0.944 37 K CB 1.626 33.917 32.500 -0.348 0.000 1.012 37 K HN 0.365 nan 8.250 nan 0.000 0.472 38 T N 0.912 115.349 114.554 -0.195 0.000 2.912 38 T HA 0.271 4.621 4.350 0.000 0.000 0.288 38 T C 1.065 175.676 174.700 -0.149 0.000 1.030 38 T CA -0.529 61.488 62.100 -0.137 0.000 1.020 38 T CB 1.681 70.504 68.868 -0.074 0.000 1.056 38 T HN 0.578 nan 8.240 nan 0.000 0.480 39 A N 1.384 124.151 122.820 -0.087 0.000 2.259 39 A HA -0.044 4.276 4.320 0.000 0.000 0.212 39 A C 1.662 179.231 177.584 -0.025 0.000 1.178 39 A CA 1.107 53.120 52.037 -0.039 0.000 0.734 39 A CB -0.314 18.689 19.000 0.006 0.000 0.774 39 A HN 0.745 nan 8.150 nan 0.000 0.481 40 Q N -0.868 118.909 119.800 -0.038 0.000 2.164 40 Q HA 0.011 4.351 4.340 0.000 0.000 0.226 40 Q C 1.100 177.084 176.000 -0.026 0.000 0.813 40 Q CA 0.998 56.788 55.803 -0.022 0.000 0.978 40 Q CB 0.470 29.198 28.738 -0.016 0.000 1.149 40 Q HN 0.706 nan 8.270 nan 0.000 0.489 41 T N -2.566 111.960 114.554 -0.047 0.000 3.286 41 T HA 0.129 4.479 4.350 0.000 0.000 0.237 41 T C 1.018 175.693 174.700 -0.042 0.000 0.969 41 T CA 0.490 62.565 62.100 -0.042 0.000 1.298 41 T CB -0.263 68.573 68.868 -0.053 0.000 1.053 41 T HN 0.073 nan 8.240 nan 0.000 0.402 42 D N 1.428 121.772 120.400 -0.093 0.000 2.342 42 D HA 0.314 4.954 4.640 0.000 0.000 0.221 42 D C 1.378 177.671 176.300 -0.011 0.000 1.101 42 D CA 0.622 54.580 54.000 -0.070 0.000 0.837 42 D CB 0.474 41.188 40.800 -0.142 0.000 0.938 42 D HN 0.725 nan 8.370 nan 0.000 0.508 43 G N 1.695 110.486 108.800 -0.016 0.000 2.179 43 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 43 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 43 G C 0.077 175.066 174.900 0.149 0.000 0.977 43 G CA 0.837 45.982 45.100 0.075 0.000 0.641 43 G HN 0.510 nan 8.290 nan 0.000 0.533 44 Y N -1.766 118.548 120.300 0.023 0.000 2.565 44 Y HA 0.718 5.268 4.550 0.000 0.000 0.330 44 Y C -0.560 175.362 175.900 0.037 0.000 1.150 44 Y CA -1.812 56.304 58.100 0.027 0.000 1.055 44 Y CB 0.602 39.077 38.460 0.025 0.000 1.337 44 Y HN 0.036 nan 8.280 nan 0.000 0.457 45 E N 2.211 122.421 120.200 0.018 0.000 2.366 45 E HA 0.679 5.029 4.350 0.000 0.000 0.266 45 E C -0.445 176.208 176.600 0.088 0.000 1.051 45 E CA 0.280 56.671 56.400 -0.016 0.000 0.884 45 E CB 1.546 31.282 29.700 0.060 0.000 1.006 45 E HN 1.043 nan 8.360 nan 0.000 0.417 46 A N 1.206 124.056 122.820 0.051 0.000 2.555 46 A HA 0.369 4.689 4.320 0.000 0.000 0.299 46 A C -1.515 176.168 177.584 0.164 0.000 0.962 46 A CA -0.743 51.408 52.037 0.190 0.000 0.646 46 A CB 0.613 19.823 19.000 0.350 0.000 1.327 46 A HN 0.225 nan 8.150 nan 0.000 0.428 47 V N 0.961 121.038 119.914 0.270 0.000 2.680 47 V HA 0.659 4.779 4.120 0.000 0.000 0.309 47 V C 0.052 176.321 176.094 0.290 0.000 1.052 47 V CA -0.459 62.000 62.300 0.265 0.000 0.908 47 V CB 1.771 33.815 31.823 0.370 0.000 1.001 47 V HN 0.914 nan 8.190 nan 0.000 0.431 48 Q N 3.295 123.230 119.800 0.226 0.000 2.340 48 Q HA 0.619 4.959 4.340 0.000 0.000 0.259 48 Q C -1.080 175.061 176.000 0.235 0.000 0.964 48 Q CA -0.229 55.718 55.803 0.239 0.000 0.900 48 Q CB 1.556 30.420 28.738 0.209 0.000 1.228 48 Q HN 0.786 nan 8.270 nan 0.000 0.449 49 I N 2.117 122.850 120.570 0.273 0.000 2.822 49 I HA 0.761 4.931 4.170 0.000 0.000 0.312 49 I C -0.138 176.128 176.117 0.247 0.000 1.011 49 I CA -0.598 60.832 61.300 0.216 0.000 1.105 49 I CB 1.782 39.877 38.000 0.157 0.000 1.291 49 I HN 0.716 nan 8.210 nan 0.000 0.474 50 G N 2.466 111.396 108.800 0.217 0.000 2.605 50 G HA2 0.402 4.362 3.960 0.000 0.000 0.296 50 G HA3 0.402 4.362 3.960 0.000 0.000 0.296 50 G C -1.534 173.522 174.900 0.260 0.000 1.304 50 G CA -0.172 45.072 45.100 0.241 0.000 0.941 50 G HN 0.587 nan 8.290 nan 0.000 0.475 51 Y N 0.733 121.079 120.300 0.077 0.000 3.034 51 Y HA 0.684 5.234 4.550 0.000 0.000 0.139 51 Y C 1.429 177.339 175.900 0.018 0.000 0.876 51 Y CA 0.777 58.906 58.100 0.048 0.000 1.866 51 Y CB 0.024 38.523 38.460 0.066 0.000 1.273 51 Y HN 0.759 nan 8.280 nan 0.000 0.317 52 A N 3.618 126.101 122.820 -0.562 0.000 2.448 52 A HA 0.390 4.710 4.320 0.000 0.000 0.239 52 A C -2.484 174.930 177.584 -0.284 0.000 1.080 52 A CA -0.698 50.988 52.037 -0.585 0.000 0.779 52 A CB -1.089 17.729 19.000 -0.303 0.000 1.026 52 A HN 0.314 nan 8.150 nan 0.000 0.499 53 P HA 0.386 nan 4.420 nan 0.000 0.282 53 P C -1.206 176.025 177.300 -0.114 0.000 1.259 53 P CA -0.515 62.484 63.100 -0.168 0.000 0.826 53 P CB 1.296 32.908 31.700 -0.147 0.000 1.064 54 K N 1.265 121.605 120.400 -0.100 0.000 2.443 54 K HA 0.611 4.931 4.320 0.000 0.000 0.252 54 K C -0.677 175.896 176.600 -0.045 0.000 0.933 54 K CA -0.833 55.422 56.287 -0.053 0.000 0.792 54 K CB 1.641 34.129 32.500 -0.019 0.000 1.185 54 K HN 0.501 nan 8.250 nan 0.000 0.425 55 A N 3.396 126.199 122.820 -0.028 0.000 2.546 55 A HA 0.045 4.365 4.320 0.000 0.000 0.243 55 A C 0.656 178.236 177.584 -0.007 0.000 1.063 55 A CA 0.177 52.202 52.037 -0.020 0.000 0.757 55 A CB 0.067 19.059 19.000 -0.013 0.000 0.991 55 A HN 1.016 nan 8.150 nan 0.000 0.503 56 E N 1.408 121.603 120.200 -0.008 0.000 2.160 56 E HA -0.243 4.107 4.350 0.000 0.000 0.195 56 E C 1.884 178.495 176.600 0.018 0.000 0.991 56 E CA 1.471 57.875 56.400 0.008 0.000 0.810 56 E CB -0.125 29.578 29.700 0.004 0.000 0.742 56 E HN 0.835 nan 8.360 nan 0.000 0.466 57 R N 1.164 121.670 120.500 0.011 0.000 2.328 57 R HA -0.073 4.267 4.340 0.000 0.000 0.207 57 R C 1.110 177.420 176.300 0.017 0.000 1.056 57 R CA 1.040 57.148 56.100 0.013 0.000 1.016 57 R CB -0.075 30.229 30.300 0.007 0.000 0.872 57 R HN 0.040 nan 8.270 nan 0.000 0.471 58 K N 0.611 121.024 120.400 0.021 0.000 2.358 58 K HA 0.204 4.524 4.320 0.000 0.000 0.200 58 K C -0.362 176.263 176.600 0.042 0.000 1.030 58 K CA -0.156 56.147 56.287 0.026 0.000 1.097 58 K CB 1.413 33.926 32.500 0.022 0.000 0.862 58 K HN -0.084 nan 8.250 nan 0.000 0.534 59 V N 3.592 123.537 119.914 0.052 0.000 2.432 59 V HA 0.058 4.178 4.120 0.000 0.000 0.271 59 V C -0.160 175.976 176.094 0.070 0.000 1.046 59 V CA -0.998 61.351 62.300 0.081 0.000 0.945 59 V CB 0.462 32.353 31.823 0.113 0.000 0.992 59 V HN 0.301 nan 8.190 nan 0.000 0.471 60 N N 3.694 122.433 118.700 0.065 0.000 2.265 60 N HA -0.031 4.709 4.740 0.000 0.000 0.231 60 N C 0.991 176.531 175.510 0.049 0.000 1.266 60 N CA 0.017 53.093 53.050 0.044 0.000 0.862 60 N CB 0.532 39.037 38.487 0.030 0.000 1.100 60 N HN 0.699 nan 8.380 nan 0.000 0.439 61 K N 1.742 122.163 120.400 0.035 0.000 1.985 61 K HA -0.053 4.267 4.320 0.000 0.000 0.210 61 K C -0.944 175.677 176.600 0.035 0.000 1.047 61 K CA 1.116 57.424 56.287 0.035 0.000 0.932 61 K CB -0.896 31.619 32.500 0.024 0.000 0.716 61 K HN 0.373 nan 8.250 nan 0.000 0.439 62 P HA -0.235 nan 4.420 nan 0.000 0.218 62 P C 1.231 178.530 177.300 -0.001 0.000 1.154 62 P CA 1.580 64.681 63.100 0.002 0.000 0.872 62 P CB 0.003 31.693 31.700 -0.018 0.000 0.790 63 M N -1.319 118.284 119.600 0.005 0.000 2.132 63 M HA -0.142 4.338 4.480 0.000 0.000 0.263 63 M C 2.177 178.529 176.300 0.086 0.000 1.065 63 M CA 1.732 57.026 55.300 -0.011 0.000 1.122 63 M CB -1.675 30.945 32.600 0.033 0.000 1.365 63 M HN 0.065 nan 8.290 nan 0.000 0.411 64 Q N -0.179 119.704 119.800 0.138 0.000 2.014 64 Q HA -0.177 4.163 4.340 0.000 0.000 0.207 64 Q C 2.131 178.214 176.000 0.140 0.000 0.993 64 Q CA 1.888 57.795 55.803 0.175 0.000 0.850 64 Q CB -0.743 28.063 28.738 0.113 0.000 0.916 64 Q HN 0.671 nan 8.270 nan 0.000 0.417 65 G N 0.225 109.078 108.800 0.088 0.000 2.624 65 G HA2 -0.406 3.554 3.960 0.000 0.000 0.221 65 G HA3 -0.406 3.554 3.960 0.000 0.000 0.221 65 G C 1.015 175.967 174.900 0.088 0.000 1.169 65 G CA 1.820 46.962 45.100 0.071 0.000 0.771 65 G HN 0.433 nan 8.290 nan 0.000 0.598 66 H N 0.280 119.314 119.070 -0.060 0.000 2.325 66 H HA -0.077 4.479 4.556 0.000 0.000 0.296 66 H C 2.368 177.670 175.328 -0.044 0.000 1.053 66 H CA 1.934 57.908 56.048 -0.124 0.000 1.204 66 H CB -0.772 28.804 29.762 -0.309 0.000 1.383 66 H HN 0.228 nan 8.280 nan 0.000 0.532 67 F N 0.516 120.469 119.950 0.006 0.000 2.176 67 F HA -0.259 4.268 4.527 0.000 0.000 0.301 67 F C 2.794 178.551 175.800 -0.071 0.000 1.071 67 F CA 1.367 59.321 58.000 -0.078 0.000 1.289 67 F CB -1.292 37.718 39.000 0.015 0.000 1.028 67 F HN 0.399 nan 8.300 nan 0.000 0.494 68 A N -0.620 122.292 122.820 0.153 0.000 1.930 68 A HA -0.146 4.174 4.320 0.000 0.000 0.217 68 A C 2.187 179.790 177.584 0.031 0.000 1.175 68 A CA 0.971 53.056 52.037 0.080 0.000 0.627 68 A CB -0.477 18.563 19.000 0.068 0.000 0.815 68 A HN 0.086 nan 8.150 nan 0.000 0.443 69 K N -0.341 120.060 120.400 0.003 0.000 2.589 69 K HA -0.089 4.231 4.320 0.000 0.000 0.195 69 K C 0.716 177.300 176.600 -0.026 0.000 1.042 69 K CA 0.993 57.268 56.287 -0.019 0.000 0.940 69 K CB -0.355 32.119 32.500 -0.043 0.000 0.776 69 K HN 0.515 nan 8.250 nan 0.000 0.487 70 A N -0.812 121.999 122.820 -0.015 0.000 2.602 70 A HA 0.329 4.649 4.320 0.000 0.000 0.238 70 A C 0.567 178.157 177.584 0.009 0.000 0.863 70 A CA 0.149 52.181 52.037 -0.008 0.000 1.148 70 A CB 0.144 19.134 19.000 -0.017 0.000 1.227 70 A HN 0.123 nan 8.150 nan 0.000 0.460 71 G N -0.016 108.793 108.800 0.015 0.000 2.242 71 G HA2 -0.128 3.832 3.960 0.000 0.000 0.265 71 G HA3 -0.128 3.832 3.960 0.000 0.000 0.265 71 G C 0.701 175.602 174.900 0.002 0.000 0.832 71 G CA 0.881 45.987 45.100 0.011 0.000 1.181 71 G HN 0.756 nan 8.290 nan 0.000 0.428 72 V N 1.097 121.015 119.914 0.008 0.000 2.607 72 V HA 0.753 4.873 4.120 0.000 0.000 0.228 72 V C 1.438 177.471 176.094 -0.103 0.000 1.106 72 V CA 1.966 64.245 62.300 -0.035 0.000 1.141 72 V CB 0.019 31.836 31.823 -0.011 0.000 0.808 72 V HN 2.207 nan 8.190 nan 0.000 0.501 73 A N -0.187 122.514 122.820 -0.198 0.000 1.069 73 A HA 0.249 4.569 4.320 0.000 0.000 0.317 73 A C -2.770 174.522 177.584 -0.487 0.000 0.199 73 A CA -1.079 50.817 52.037 -0.235 0.000 0.456 73 A CB -1.779 17.126 19.000 -0.159 0.000 1.635 73 A HN 0.358 nan 8.150 nan 0.000 0.393 74 P HA -0.067 nan 4.420 nan 0.000 0.261 74 P C 1.100 178.034 177.300 -0.609 0.000 1.133 74 P CA 1.657 64.249 63.100 -0.848 0.000 0.756 74 P CB 0.675 32.265 31.700 -0.183 0.000 0.726 75 T N 2.646 116.812 114.554 -0.647 0.000 3.082 75 T HA 0.104 4.454 4.350 0.000 0.000 0.235 75 T C 1.242 175.917 174.700 -0.042 0.000 0.991 75 T CA 1.057 63.014 62.100 -0.238 0.000 1.220 75 T CB -0.010 68.782 68.868 -0.127 0.000 0.909 75 T HN 0.588 nan 8.240 nan 0.000 0.424 76 R N -1.006 119.565 120.500 0.118 0.000 1.824 76 R HA -0.001 4.339 4.340 0.000 0.000 0.369 76 R C -1.299 175.098 176.300 0.162 0.000 0.207 76 R CA 0.345 56.522 56.100 0.129 0.000 1.427 76 R CB -1.124 29.208 30.300 0.053 0.000 1.829 76 R HN 0.472 nan 8.270 nan 0.000 0.191 77 I N 2.432 123.122 120.570 0.200 0.000 2.571 77 I HA 0.445 4.615 4.170 0.000 0.000 0.289 77 I C -0.891 175.379 176.117 0.255 0.000 1.115 77 I CA -0.904 60.522 61.300 0.210 0.000 1.045 77 I CB 2.130 40.265 38.000 0.225 0.000 1.238 77 I HN -0.020 nan 8.210 nan 0.000 0.424 78 L N 6.062 127.418 121.223 0.223 0.000 2.401 78 L HA 0.713 5.053 4.340 0.000 0.000 0.266 78 L C -0.657 176.315 176.870 0.171 0.000 0.991 78 L CA -0.832 54.149 54.840 0.234 0.000 0.818 78 L CB 2.159 44.360 42.059 0.237 0.000 1.321 78 L HN 0.462 nan 8.230 nan 0.000 0.413 79 R N 1.315 121.930 120.500 0.192 0.000 2.707 79 R HA 0.506 4.846 4.340 0.000 0.000 0.272 79 R C -1.172 175.227 176.300 0.164 0.000 1.011 79 R CA -0.844 55.325 56.100 0.116 0.000 0.893 79 R CB 2.346 32.684 30.300 0.064 0.000 1.233 79 R HN 0.614 nan 8.270 nan 0.000 0.464 80 E N 0.772 120.988 120.200 0.026 0.000 2.239 80 E HA 0.572 4.922 4.350 0.000 0.000 0.261 80 E C -0.847 175.662 176.600 -0.152 0.000 1.016 80 E CA -0.532 55.931 56.400 0.106 0.000 0.882 80 E CB 1.301 31.074 29.700 0.122 0.000 1.190 80 E HN 0.242 nan 8.360 nan 0.000 0.415 81 F N 0.675 120.666 119.950 0.068 0.000 2.787 81 F HA 0.269 4.796 4.527 0.000 0.000 0.340 81 F C 0.114 175.982 175.800 0.114 0.000 1.232 81 F CA -0.895 57.116 58.000 0.018 0.000 1.051 81 F CB 1.280 40.194 39.000 -0.143 0.000 1.330 81 F HN 0.060 nan 8.300 nan 0.000 0.522 82 R N 1.115 121.743 120.500 0.213 0.000 2.643 82 R HA 0.326 4.666 4.340 0.000 0.000 0.270 82 R C 0.907 177.354 176.300 0.246 0.000 1.061 82 R CA 0.535 56.771 56.100 0.227 0.000 1.107 82 R CB 0.534 30.927 30.300 0.155 0.000 0.999 82 R HN 0.962 nan 8.270 nan 0.000 0.460 83 G N 2.321 111.253 108.800 0.220 0.000 2.393 83 G HA2 -0.292 3.668 3.960 0.000 0.000 0.299 83 G HA3 -0.292 3.668 3.960 0.000 0.000 0.299 83 G C -0.511 174.547 174.900 0.264 0.000 0.990 83 G CA 0.487 45.702 45.100 0.190 0.000 1.118 83 G HN 0.500 nan 8.290 nan 0.000 0.513 84 F N -0.258 119.741 119.950 0.082 0.000 2.620 84 F HA 0.846 5.373 4.527 0.000 0.000 0.320 84 F C 0.346 176.156 175.800 0.016 0.000 1.069 84 F CA 0.024 58.052 58.000 0.047 0.000 0.953 84 F CB 1.833 40.874 39.000 0.069 0.000 1.322 84 F HN 0.473 nan 8.300 nan 0.000 0.479 85 A N 1.837 124.129 122.820 -0.880 0.000 1.905 85 A HA 0.800 5.120 4.320 0.000 0.000 0.173 85 A C -2.410 174.862 177.584 -0.520 0.000 1.379 85 A CA -0.168 51.561 52.037 -0.513 0.000 2.322 85 A CB -0.726 18.115 19.000 -0.265 0.000 2.641 85 A HN 0.615 nan 8.150 nan 0.000 1.109 86 P HA -0.134 nan 4.420 nan 0.000 0.299 86 P C -1.342 175.866 177.300 -0.154 0.000 1.970 86 P CA 1.404 64.356 63.100 -0.245 0.000 1.766 86 P CB -0.368 31.154 31.700 -0.296 0.000 0.236 87 D N -1.475 118.857 120.400 -0.113 0.000 2.863 87 D HA 0.548 5.188 4.640 0.000 0.000 0.245 87 D C 0.688 176.955 176.300 -0.054 0.000 1.211 87 D CA 0.717 54.673 54.000 -0.073 0.000 0.888 87 D CB 1.444 42.208 40.800 -0.059 0.000 1.483 87 D HN 0.756 nan 8.370 nan 0.000 0.533 88 G N 2.828 111.606 108.800 -0.038 0.000 3.626 88 G HA2 -0.142 3.818 3.960 0.000 0.000 0.241 88 G HA3 -0.142 3.818 3.960 0.000 0.000 0.241 88 G C -0.580 174.311 174.900 -0.014 0.000 1.824 88 G CA -0.098 44.987 45.100 -0.025 0.000 1.511 88 G HN 0.563 nan 8.290 nan 0.000 0.600 89 D N -0.979 119.413 120.400 -0.014 0.000 2.779 89 D HA 0.586 5.226 4.640 0.000 0.000 0.331 89 D C -1.142 175.160 176.300 0.004 0.000 1.331 89 D CA 0.423 54.425 54.000 0.003 0.000 0.866 89 D CB 1.191 41.993 40.800 0.003 0.000 1.409 89 D HN 0.614 nan 8.370 nan 0.000 0.486 90 S N 0.632 116.342 115.700 0.016 0.000 2.707 90 S HA 0.633 5.103 4.470 0.000 0.000 0.312 90 S C -1.102 173.487 174.600 -0.018 0.000 1.116 90 S CA -0.423 57.782 58.200 0.009 0.000 1.078 90 S CB 0.191 63.408 63.200 0.028 0.000 0.997 90 S HN 0.261 nan 8.310 nan 0.000 0.477 91 V N 5.327 125.223 119.914 -0.030 0.000 2.914 91 V HA 0.464 4.584 4.120 0.000 0.000 0.314 91 V C 1.335 177.392 176.094 -0.063 0.000 1.084 91 V CA -1.137 61.148 62.300 -0.025 0.000 0.963 91 V CB 1.955 33.775 31.823 -0.004 0.000 1.025 91 V HN 0.887 nan 8.190 nan 0.000 0.432 92 N N 1.091 119.766 118.700 -0.042 0.000 2.348 92 N HA -0.137 4.603 4.740 0.000 0.000 0.185 92 N C 0.887 176.374 175.510 -0.038 0.000 1.019 92 N CA 0.879 53.896 53.050 -0.055 0.000 0.880 92 N CB -0.175 38.373 38.487 0.101 0.000 0.965 92 N HN 0.553 nan 8.380 nan 0.000 0.437 93 V N 2.487 122.392 119.914 -0.015 0.000 2.539 93 V HA -0.138 3.982 4.120 0.000 0.000 0.300 93 V C 0.066 176.143 176.094 -0.028 0.000 1.019 93 V CA 1.162 63.458 62.300 -0.007 0.000 1.160 93 V CB -1.151 30.669 31.823 -0.005 0.000 0.901 93 V HN 0.454 nan 8.190 nan 0.000 0.481 94 D N 3.228 123.620 120.400 -0.013 0.000 2.394 94 D HA -0.241 4.399 4.640 0.000 0.000 0.169 94 D C 1.006 177.277 176.300 -0.047 0.000 1.214 94 D CA 1.684 55.672 54.000 -0.020 0.000 1.131 94 D CB -0.706 40.078 40.800 -0.027 0.000 1.157 94 D HN 0.475 nan 8.370 nan 0.000 0.455 95 I N -0.266 120.237 120.570 -0.111 0.000 2.094 95 I HA -0.041 4.130 4.170 0.000 0.000 0.234 95 I C 1.242 177.205 176.117 -0.257 0.000 1.063 95 I CA 1.603 62.748 61.300 -0.259 0.000 1.328 95 I CB -0.797 36.920 38.000 -0.473 0.000 1.058 95 I HN -0.006 nan 8.210 nan 0.000 0.400 96 F N -0.301 119.663 119.950 0.022 0.000 2.450 96 F HA 0.586 5.113 4.527 0.000 0.000 0.328 96 F C 0.259 176.068 175.800 0.015 0.000 1.068 96 F CA -0.851 57.159 58.000 0.016 0.000 1.007 96 F CB 1.406 40.410 39.000 0.007 0.000 1.251 96 F HN -0.015 nan 8.300 nan 0.000 0.492 97 A N 1.178 124.143 122.820 0.241 0.000 2.455 97 A HA 0.419 4.739 4.320 0.000 0.000 0.300 97 A C -1.030 176.608 177.584 0.090 0.000 1.040 97 A CA -0.776 51.337 52.037 0.128 0.000 0.697 97 A CB 0.874 19.929 19.000 0.093 0.000 1.265 97 A HN 0.781 nan 8.150 nan 0.000 0.407 98 E N 0.387 120.624 120.200 0.063 0.000 2.694 98 E HA 0.268 4.618 4.350 0.000 0.000 0.250 98 E C 1.287 177.905 176.600 0.030 0.000 0.963 98 E CA 1.805 58.228 56.400 0.038 0.000 0.949 98 E CB 0.240 29.959 29.700 0.032 0.000 0.911 98 E HN 1.477 nan 8.360 nan 0.000 0.500 99 G N 3.452 112.261 108.800 0.015 0.000 2.284 99 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 99 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 99 G C 0.085 174.989 174.900 0.008 0.000 1.009 99 G CA -0.245 44.862 45.100 0.011 0.000 0.625 99 G HN 0.560 nan 8.290 nan 0.000 0.501 100 E N 1.769 121.981 120.200 0.019 0.000 2.442 100 E HA 0.264 4.614 4.350 0.000 0.000 0.262 100 E C 0.089 176.675 176.600 -0.023 0.000 1.004 100 E CA 0.270 56.683 56.400 0.021 0.000 0.928 100 E CB 0.438 30.178 29.700 0.067 0.000 0.937 100 E HN 0.185 nan 8.360 nan 0.000 0.446 101 K N 3.571 123.960 120.400 -0.018 0.000 2.205 101 K HA 0.442 4.762 4.320 0.000 0.000 0.279 101 K C 0.313 176.874 176.600 -0.065 0.000 1.027 101 K CA -0.256 56.008 56.287 -0.039 0.000 0.932 101 K CB 0.807 33.296 32.500 -0.018 0.000 1.032 101 K HN 0.490 nan 8.250 nan 0.000 0.466 102 I N -2.156 118.349 120.570 -0.108 0.000 3.354 102 I HA 0.477 4.647 4.170 0.000 0.000 0.316 102 I C -1.240 174.811 176.117 -0.110 0.000 1.182 102 I CA -1.089 60.123 61.300 -0.147 0.000 0.942 102 I CB 2.567 40.356 38.000 -0.352 0.000 1.299 102 I HN 0.138 nan 8.210 nan 0.000 0.473 103 D N 2.610 122.952 120.400 -0.097 0.000 2.440 103 D HA 0.562 5.202 4.640 0.000 0.000 0.252 103 D C -0.574 175.686 176.300 -0.067 0.000 1.180 103 D CA -0.010 53.952 54.000 -0.064 0.000 0.894 103 D CB 1.928 42.710 40.800 -0.030 0.000 1.111 103 D HN 0.814 nan 8.370 nan 0.000 0.544 104 A N 1.926 124.701 122.820 -0.076 0.000 2.289 104 A HA 0.585 4.905 4.320 0.000 0.000 0.298 104 A C 0.276 177.830 177.584 -0.050 0.000 1.208 104 A CA -0.409 51.587 52.037 -0.067 0.000 0.845 104 A CB 0.734 19.687 19.000 -0.077 0.000 1.125 104 A HN 0.308 nan 8.150 nan 0.000 0.517 105 T N 1.898 116.427 114.554 -0.042 0.000 2.906 105 T HA 0.640 4.990 4.350 0.000 0.000 0.302 105 T C 0.189 174.865 174.700 -0.040 0.000 1.002 105 T CA 0.297 62.372 62.100 -0.041 0.000 0.988 105 T CB 0.495 69.336 68.868 -0.044 0.000 0.972 105 T HN 1.202 nan 8.240 nan 0.000 0.447 106 G N 1.844 110.622 108.800 -0.037 0.000 3.209 106 G HA2 0.629 4.589 3.960 0.000 0.000 0.236 106 G HA3 0.629 4.589 3.960 0.000 0.000 0.236 106 G C -0.840 174.042 174.900 -0.029 0.000 1.329 106 G CA -0.628 44.453 45.100 -0.032 0.000 1.015 106 G HN 0.666 nan 8.290 nan 0.000 0.571 107 T N 1.125 115.665 114.554 -0.022 0.000 2.749 107 T HA 0.501 4.851 4.350 0.000 0.000 0.287 107 T C 0.654 175.340 174.700 -0.024 0.000 0.970 107 T CA -0.280 61.808 62.100 -0.020 0.000 0.980 107 T CB 0.674 69.537 68.868 -0.007 0.000 0.924 107 T HN 0.763 nan 8.240 nan 0.000 0.456 108 S N 4.131 119.810 115.700 -0.036 0.000 2.566 108 S HA 0.229 4.699 4.470 0.000 0.000 0.280 108 S C 0.405 174.983 174.600 -0.035 0.000 1.343 108 S CA -0.700 57.473 58.200 -0.044 0.000 1.036 108 S CB 0.405 63.565 63.200 -0.066 0.000 0.866 108 S HN 0.587 nan 8.310 nan 0.000 0.526 109 K N 0.466 120.846 120.400 -0.035 0.000 2.344 109 K HA 0.266 4.586 4.320 0.000 0.000 0.260 109 K C 0.654 177.238 176.600 -0.026 0.000 0.988 109 K CA 0.440 56.712 56.287 -0.024 0.000 0.909 109 K CB 0.028 32.512 32.500 -0.026 0.000 0.968 109 K HN 0.808 nan 8.250 nan 0.000 0.505 110 G N 1.104 109.903 108.800 -0.001 0.000 2.368 110 G HA2 0.167 4.127 3.960 0.000 0.000 0.320 110 G HA3 0.167 4.127 3.960 0.000 0.000 0.320 110 G C 0.137 175.046 174.900 0.016 0.000 1.158 110 G CA -0.500 44.615 45.100 0.026 0.000 0.912 110 G HN 0.416 nan 8.290 nan 0.000 0.456 111 K N 1.784 122.177 120.400 -0.011 0.000 2.374 111 K HA 0.222 4.542 4.320 0.000 0.000 0.196 111 K C 1.578 178.196 176.600 0.030 0.000 1.023 111 K CA 0.440 56.715 56.287 -0.019 0.000 1.103 111 K CB 0.672 33.126 32.500 -0.077 0.000 0.848 111 K HN 0.999 nan 8.250 nan 0.000 0.528 112 G N 1.337 110.222 108.800 0.142 0.000 2.552 112 G HA2 -0.287 3.673 3.960 0.000 0.000 0.265 112 G HA3 -0.287 3.673 3.960 0.000 0.000 0.265 112 G C -0.360 174.634 174.900 0.157 0.000 1.234 112 G CA -0.061 45.143 45.100 0.174 0.000 0.944 112 G HN 0.165 nan 8.290 nan 0.000 0.568 113 T N 2.648 117.244 114.554 0.069 0.000 2.761 113 T HA 0.558 4.908 4.350 0.000 0.000 0.296 113 T C 0.036 174.733 174.700 -0.005 0.000 0.934 113 T CA 0.123 62.246 62.100 0.039 0.000 1.091 113 T CB 1.157 70.038 68.868 0.022 0.000 0.896 113 T HN 0.539 nan 8.240 nan 0.000 0.515 114 Q N 1.654 121.429 119.800 -0.041 0.000 2.365 114 Q HA 0.542 4.882 4.340 0.000 0.000 0.269 114 Q C 0.520 176.471 176.000 -0.081 0.000 1.061 114 Q CA -0.628 55.130 55.803 -0.074 0.000 0.816 114 Q CB 2.182 30.845 28.738 -0.126 0.000 1.325 114 Q HN 0.802 nan 8.270 nan 0.000 0.446 115 G N 0.010 108.775 108.800 -0.059 0.000 2.631 115 G HA2 0.267 4.227 3.960 0.000 0.000 0.271 115 G HA3 0.267 4.227 3.960 0.000 0.000 0.271 115 G C 1.033 175.873 174.900 -0.099 0.000 1.302 115 G CA 0.166 45.240 45.100 -0.044 0.000 1.002 115 G HN 0.429 nan 8.290 nan 0.000 0.519 116 V N -2.455 117.401 119.914 -0.096 0.000 2.591 116 V HA -0.088 4.032 4.120 0.000 0.000 0.249 116 V C 2.639 178.638 176.094 -0.159 0.000 1.053 116 V CA 1.847 63.996 62.300 -0.253 0.000 1.068 116 V CB -0.867 30.624 31.823 -0.553 0.000 0.689 116 V HN 0.622 nan 8.190 nan 0.000 0.462 117 M N 0.754 120.357 119.600 0.006 0.000 2.065 117 M HA -0.197 4.283 4.480 0.000 0.000 0.259 117 M C 2.420 178.728 176.300 0.013 0.000 1.069 117 M CA 2.680 58.029 55.300 0.082 0.000 1.110 117 M CB -0.526 32.134 32.600 0.100 0.000 1.328 117 M HN 0.365 nan 8.290 nan 0.000 0.405 118 K N -0.029 120.344 120.400 -0.045 0.000 2.418 118 K HA -0.077 4.243 4.320 0.000 0.000 0.195 118 K C 1.971 178.454 176.600 -0.195 0.000 1.035 118 K CA 0.707 56.941 56.287 -0.089 0.000 1.003 118 K CB 0.221 32.674 32.500 -0.078 0.000 0.793 118 K HN 0.142 nan 8.250 nan 0.000 0.494 119 R N -1.428 118.884 120.500 -0.313 0.000 2.254 119 R HA 0.054 4.394 4.340 0.000 0.000 0.193 119 R C 0.357 176.145 176.300 -0.853 0.000 0.929 119 R CA 0.525 56.226 56.100 -0.664 0.000 1.038 119 R CB 0.272 30.076 30.300 -0.827 0.000 1.009 119 R HN 0.239 nan 8.270 nan 0.000 0.512 120 W N -0.412 120.794 121.300 -0.157 0.000 2.079 120 W HA 0.383 5.043 4.660 0.000 0.000 0.285 120 W C 0.303 176.851 176.519 0.048 0.000 0.891 120 W CA -0.512 56.778 57.345 -0.093 0.000 1.308 120 W CB 0.878 30.202 29.460 -0.227 0.000 1.047 120 W HN 0.028 nan 8.180 nan 0.000 0.522 121 N N -1.033 117.792 118.700 0.209 0.000 1.704 121 N HA -0.280 4.460 4.740 0.000 0.000 0.208 121 N C 0.793 176.511 175.510 0.347 0.000 1.385 121 N CA 1.888 55.070 53.050 0.220 0.000 4.019 121 N CB -1.455 37.156 38.487 0.206 0.000 0.691 121 N HN 0.190 nan 8.380 nan 0.000 0.308 122 F N 0.360 120.396 119.950 0.143 0.000 3.462 122 F HA -0.321 4.206 4.527 0.000 0.000 0.278 122 F C 1.599 177.447 175.800 0.080 0.000 1.476 122 F CA 2.344 60.410 58.000 0.110 0.000 1.622 122 F CB -1.062 38.014 39.000 0.126 0.000 0.598 122 F HN 0.591 nan 8.300 nan 0.000 0.453 123 A N -1.079 121.918 122.820 0.295 0.000 2.401 123 A HA 0.428 4.748 4.320 0.000 0.000 0.214 123 A C 0.591 178.270 177.584 0.159 0.000 2.838 123 A CA 0.944 53.077 52.037 0.159 0.000 1.503 123 A CB -1.060 17.989 19.000 0.081 0.000 0.428 123 A HN 2.400 nan 8.150 nan 0.000 0.519 124 G N -0.427 108.492 108.800 0.199 0.000 2.625 124 G HA2 0.241 4.201 3.960 0.000 0.000 0.311 124 G HA3 0.241 4.201 3.960 0.000 0.000 0.311 124 G C 0.837 175.823 174.900 0.144 0.000 1.324 124 G CA 0.486 45.699 45.100 0.188 0.000 0.918 124 G HN 1.952 nan 8.290 nan 0.000 0.556 125 G N -1.296 107.594 108.800 0.151 0.000 3.119 125 G HA2 0.769 4.729 3.960 0.000 0.000 0.206 125 G HA3 0.769 4.729 3.960 0.000 0.000 0.206 125 G C -1.989 173.005 174.900 0.155 0.000 1.313 125 G CA -0.065 45.103 45.100 0.113 0.000 1.010 125 G HN 0.759 nan 8.290 nan 0.000 0.578 126 P HA 0.134 nan 4.420 nan 0.000 0.279 126 P C 0.372 177.735 177.300 0.104 0.000 1.452 126 P CA 1.879 65.021 63.100 0.070 0.000 1.090 126 P CB 0.342 32.031 31.700 -0.019 0.000 1.134 127 A N -2.803 120.002 122.820 -0.025 0.000 2.577 127 A HA 0.222 4.542 4.320 0.000 0.000 0.195 127 A C 0.907 178.328 177.584 -0.271 0.000 1.407 127 A CA 0.823 52.877 52.037 0.028 0.000 1.056 127 A CB -0.735 18.511 19.000 0.409 0.000 1.165 127 A HN 0.421 nan 8.150 nan 0.000 0.472 128 S N -1.696 113.800 115.700 -0.341 0.000 2.660 128 S HA 0.124 4.594 4.470 0.000 0.000 0.262 128 S C 0.316 174.632 174.600 -0.472 0.000 1.006 128 S CA 0.427 58.359 58.200 -0.446 0.000 1.174 128 S CB -0.617 62.344 63.200 -0.399 0.000 0.939 128 S HN 0.323 nan 8.310 nan 0.000 0.438 129 H N 3.418 122.384 119.070 -0.173 0.000 3.319 129 H HA 0.585 5.141 4.556 0.000 0.000 0.213 129 H C 1.037 176.264 175.328 -0.168 0.000 1.782 129 H CA 1.000 56.966 56.048 -0.138 0.000 1.339 129 H CB -0.561 29.148 29.762 -0.087 0.000 1.651 129 H HN 0.858 nan 8.280 nan 0.000 0.622 130 G N -0.547 108.130 108.800 -0.204 0.000 2.705 130 G HA2 0.049 4.009 3.960 0.000 0.000 0.686 130 G HA3 0.049 4.009 3.960 0.000 0.000 0.686 130 G C -0.338 174.378 174.900 -0.307 0.000 1.285 130 G CA -0.288 44.687 45.100 -0.209 0.000 0.800 130 G HN 0.547 nan 8.290 nan 0.000 0.611 131 S N -0.191 115.334 115.700 -0.292 0.000 3.330 131 S HA 0.618 5.088 4.470 0.000 0.000 0.287 131 S C 0.368 174.927 174.600 -0.068 0.000 1.235 131 S CA 0.466 58.498 58.200 -0.279 0.000 1.604 131 S CB -0.134 62.730 63.200 -0.560 0.000 1.420 131 S HN 2.325 nan 8.310 nan 0.000 0.341 132 K N -0.482 119.970 120.400 0.087 0.000 2.916 132 K HA -0.005 4.315 4.320 0.000 0.000 0.176 132 K C -0.394 176.403 176.600 0.329 0.000 1.227 132 K CA 0.167 56.700 56.287 0.410 0.000 0.751 132 K CB -1.056 31.564 32.500 0.200 0.000 2.398 132 K HN 0.258 nan 8.250 nan 0.000 0.666 133 K N 1.223 121.752 120.400 0.216 0.000 2.861 133 K HA 0.159 4.479 4.320 0.000 0.000 0.210 133 K C -0.958 175.746 176.600 0.173 0.000 1.112 133 K CA -0.681 55.697 56.287 0.152 0.000 1.076 133 K CB 0.187 32.733 32.500 0.076 0.000 0.853 133 K HN 0.055 nan 8.250 nan 0.000 0.463 134 W N 2.283 123.520 121.300 -0.106 0.000 2.274 134 W HA -0.039 4.621 4.660 0.000 0.000 0.345 134 W C 1.541 177.935 176.519 -0.208 0.000 1.265 134 W CA 0.250 57.437 57.345 -0.264 0.000 1.293 134 W CB -0.137 29.056 29.460 -0.445 0.000 1.175 134 W HN 0.378 nan 8.180 nan 0.000 0.577 135 H N -0.743 118.487 119.070 0.268 0.000 1.452 135 H HA -0.354 4.202 4.556 0.000 0.000 0.090 135 H C 1.231 176.653 175.328 0.156 0.000 1.011 135 H CA 1.665 57.818 56.048 0.174 0.000 1.901 135 H CB -1.565 28.288 29.762 0.151 0.000 2.257 135 H HN 0.498 nan 8.280 nan 0.000 0.961 136 R N 1.964 122.631 120.500 0.278 0.000 2.863 136 R HA 0.276 4.616 4.340 0.000 0.000 0.273 136 R C 0.080 176.476 176.300 0.161 0.000 1.057 136 R CA 0.444 56.659 56.100 0.193 0.000 1.191 136 R CB 0.344 30.730 30.300 0.143 0.000 1.104 136 R HN 0.616 nan 8.270 nan 0.000 0.519 137 R N 0.324 120.918 120.500 0.156 0.000 8.589 137 R HA -0.071 4.269 4.340 0.000 0.000 0.243 137 R C -2.760 173.653 176.300 0.188 0.000 0.824 137 R CA -0.448 55.736 56.100 0.140 0.000 2.080 137 R CB -0.186 30.184 30.300 0.118 0.000 1.131 137 R HN 0.553 nan 8.270 nan 0.000 1.018 138 P HA 0.200 nan 4.420 nan 0.000 0.279 138 P C -0.154 177.242 177.300 0.158 0.000 1.282 138 P CA 0.343 63.630 63.100 0.311 0.000 0.788 138 P CB 0.816 32.718 31.700 0.336 0.000 1.139 139 G N 0.069 108.920 108.800 0.085 0.000 2.558 139 G HA2 0.158 4.118 3.960 0.000 0.000 0.218 139 G HA3 0.158 4.118 3.960 0.000 0.000 0.218 139 G C 0.309 175.220 174.900 0.019 0.000 1.567 139 G CA 0.609 45.724 45.100 0.024 0.000 0.950 139 G HN 0.771 nan 8.290 nan 0.000 0.517 140 S N -1.280 114.415 115.700 -0.008 0.000 2.600 140 S HA 0.597 5.067 4.470 0.000 0.000 0.300 140 S C 0.433 175.020 174.600 -0.023 0.000 1.087 140 S CA -0.757 57.433 58.200 -0.017 0.000 0.965 140 S CB 2.146 65.325 63.200 -0.035 0.000 1.089 140 S HN 0.189 nan 8.310 nan 0.000 0.496 141 I N 1.136 121.685 120.570 -0.035 0.000 4.035 141 I HA 0.322 4.492 4.170 0.000 0.000 0.321 141 I C 1.435 177.469 176.117 -0.139 0.000 1.289 141 I CA 0.419 61.686 61.300 -0.054 0.000 1.236 141 I CB 0.245 38.225 38.000 -0.032 0.000 1.076 141 I HN 0.901 nan 8.210 nan 0.000 0.418 142 G N -0.351 108.360 108.800 -0.149 0.000 3.385 142 G HA2 0.395 4.355 3.960 0.000 0.000 0.179 142 G HA3 0.395 4.355 3.960 0.000 0.000 0.179 142 G C 0.085 174.881 174.900 -0.174 0.000 1.433 142 G CA 0.270 45.224 45.100 -0.244 0.000 1.086 142 G HN 0.139 nan 8.290 nan 0.000 0.763 143 Q N -2.091 117.632 119.800 -0.129 0.000 1.534 143 Q HA 0.503 4.843 4.340 0.000 0.000 0.144 143 Q C 0.606 176.574 176.000 -0.054 0.000 0.430 143 Q CA -0.227 55.531 55.803 -0.075 0.000 0.749 143 Q CB 1.348 30.053 28.738 -0.056 0.000 0.769 143 Q HN 0.420 nan 8.270 nan 0.000 0.165 144 R N -0.686 119.787 120.500 -0.045 0.000 4.091 144 R HA 0.319 4.659 4.340 0.000 0.000 0.252 144 R C -0.232 176.054 176.300 -0.024 0.000 0.962 144 R CA -0.422 55.659 56.100 -0.031 0.000 0.763 144 R CB 0.029 30.316 30.300 -0.022 0.000 1.819 144 R HN 0.023 nan 8.270 nan 0.000 0.382 145 K N 0.410 120.801 120.400 -0.015 0.000 2.293 145 K HA -0.098 4.222 4.320 0.000 0.000 0.204 145 K C -0.160 176.437 176.600 -0.006 0.000 1.045 145 K CA 1.914 58.196 56.287 -0.010 0.000 0.933 145 K CB -0.343 32.153 32.500 -0.006 0.000 0.736 145 K HN 0.553 nan 8.250 nan 0.000 0.463 146 T N -0.806 113.746 114.554 -0.004 0.000 2.882 146 T HA 0.264 4.614 4.350 0.000 0.000 0.287 146 T C -2.414 172.290 174.700 0.006 0.000 0.992 146 T CA -1.880 60.223 62.100 0.006 0.000 1.076 146 T CB 1.431 70.305 68.868 0.011 0.000 0.961 146 T HN -0.082 nan 8.240 nan 0.000 0.490 147 P HA -0.123 nan 4.420 nan 0.000 0.014 147 P C 0.610 177.901 177.300 -0.016 0.000 0.555 147 P CA 1.164 64.284 63.100 0.033 0.000 1.035 147 P CB -1.156 30.591 31.700 0.079 0.000 1.908 148 G N 0.561 109.354 108.800 -0.010 0.000 3.392 148 G HA2 0.251 4.211 3.960 0.000 0.000 0.247 148 G HA3 0.251 4.211 3.960 0.000 0.000 0.247 148 G C 0.562 175.444 174.900 -0.030 0.000 1.161 148 G CA -0.016 45.070 45.100 -0.023 0.000 1.739 148 G HN 0.538 nan 8.290 nan 0.000 0.619 149 R N -2.086 118.383 120.500 -0.052 0.000 2.835 149 R HA 0.639 4.979 4.340 0.000 0.000 0.271 149 R C -1.474 174.755 176.300 -0.119 0.000 1.013 149 R CA -0.837 55.231 56.100 -0.054 0.000 0.876 149 R CB 0.796 31.087 30.300 -0.016 0.000 1.348 149 R HN 0.327 nan 8.270 nan 0.000 0.453 150 V N 0.374 120.229 119.914 -0.099 0.000 2.667 150 V HA 0.604 4.724 4.120 0.000 0.000 0.308 150 V C -0.989 175.077 176.094 -0.047 0.000 1.048 150 V CA -0.835 61.363 62.300 -0.169 0.000 0.928 150 V CB 1.208 32.964 31.823 -0.112 0.000 1.004 150 V HN 0.585 nan 8.190 nan 0.000 0.444 151 Y N 3.249 123.542 120.300 -0.011 0.000 2.597 151 Y HA 0.238 4.789 4.550 0.000 0.000 0.336 151 Y C 1.158 177.047 175.900 -0.017 0.000 1.216 151 Y CA -0.276 57.814 58.100 -0.017 0.000 1.463 151 Y CB 0.178 38.622 38.460 -0.026 0.000 1.303 151 Y HN 0.559 nan 8.280 nan 0.000 0.576 152 K N 1.694 122.190 120.400 0.160 0.000 2.363 152 K HA 0.293 4.614 4.320 0.000 0.000 0.289 152 K C 0.856 177.489 176.600 0.055 0.000 1.063 152 K CA 0.838 57.171 56.287 0.077 0.000 0.967 152 K CB -0.059 32.468 32.500 0.046 0.000 0.987 152 K HN 1.024 nan 8.250 nan 0.000 0.473 153 G N 3.122 111.945 108.800 0.038 0.000 2.316 153 G HA2 -0.267 3.693 3.960 0.000 0.000 0.203 153 G HA3 -0.267 3.693 3.960 0.000 0.000 0.203 153 G C -0.338 174.537 174.900 -0.043 0.000 0.999 153 G CA -0.195 44.901 45.100 -0.005 0.000 0.649 153 G HN 0.644 nan 8.290 nan 0.000 0.489 154 K N 2.358 122.768 120.400 0.017 0.000 2.401 154 K HA 0.135 4.455 4.320 0.000 0.000 0.267 154 K C 0.492 177.036 176.600 -0.092 0.000 1.140 154 K CA 0.127 56.412 56.287 -0.005 0.000 1.199 154 K CB 0.264 32.784 32.500 0.033 0.000 0.822 154 K HN 0.297 nan 8.250 nan 0.000 0.488 155 R N 3.846 124.180 120.500 -0.278 0.000 2.537 155 R HA 0.008 4.348 4.340 0.000 0.000 0.281 155 R C 0.232 176.421 176.300 -0.185 0.000 0.988 155 R CA 0.774 56.496 56.100 -0.630 0.000 1.077 155 R CB -0.208 29.324 30.300 -1.280 0.000 0.932 155 R HN 0.753 nan 8.270 nan 0.000 0.409 156 M N 0.463 120.114 119.600 0.084 0.000 2.924 156 M HA 0.404 4.884 4.480 0.000 0.000 0.271 156 M C -0.470 175.960 176.300 0.218 0.000 1.280 156 M CA -1.151 54.224 55.300 0.126 0.000 0.813 156 M CB 1.646 34.304 32.600 0.097 0.000 1.658 156 M HN 0.552 nan 8.290 nan 0.000 0.467 157 A N 0.542 123.418 122.820 0.094 0.000 2.483 157 A HA 0.675 4.995 4.320 0.000 0.000 0.238 157 A C 0.313 177.934 177.584 0.061 0.000 1.070 157 A CA 0.735 52.798 52.037 0.043 0.000 0.770 157 A CB -0.341 18.675 19.000 0.026 0.000 1.008 157 A HN 1.016 nan 8.150 nan 0.000 0.497 158 G N -0.308 108.502 108.800 0.017 0.000 2.377 158 G HA2 0.386 4.346 3.960 0.000 0.000 0.297 158 G HA3 0.386 4.346 3.960 0.000 0.000 0.297 158 G C -0.691 174.219 174.900 0.018 0.000 1.547 158 G CA -0.454 44.671 45.100 0.042 0.000 0.833 158 G HN 1.218 nan 8.290 nan 0.000 0.583 159 H N 1.284 120.330 119.070 -0.040 0.000 3.231 159 H HA 0.119 4.675 4.556 0.000 0.000 0.280 159 H C -0.013 175.261 175.328 -0.090 0.000 0.901 159 H CA 0.589 56.604 56.048 -0.055 0.000 1.414 159 H CB 0.331 30.073 29.762 -0.034 0.000 1.433 159 H HN 0.529 nan 8.280 nan 0.000 0.549 160 M N 6.539 125.961 119.600 -0.298 0.000 2.205 160 M HA 0.370 4.850 4.480 0.000 0.000 0.344 160 M C 0.029 176.084 176.300 -0.407 0.000 1.085 160 M CA 0.683 55.749 55.300 -0.390 0.000 1.001 160 M CB 1.026 33.449 32.600 -0.295 0.000 1.626 160 M HN 0.989 nan 8.290 nan 0.000 0.442 161 G N 4.455 113.008 108.800 -0.411 0.000 2.582 161 G HA2 -0.052 3.908 3.960 0.000 0.000 0.222 161 G HA3 -0.052 3.908 3.960 0.000 0.000 0.222 161 G C -0.261 174.458 174.900 -0.302 0.000 1.311 161 G CA -0.235 44.700 45.100 -0.275 0.000 0.915 161 G HN 1.565 nan 8.290 nan 0.000 0.528 162 M N -0.592 118.936 119.600 -0.120 0.000 2.732 162 M HA -0.114 4.366 4.480 0.000 0.000 0.207 162 M C -0.065 176.216 176.300 -0.033 0.000 0.513 162 M CA 1.698 56.989 55.300 -0.016 0.000 0.652 162 M CB -1.890 30.806 32.600 0.160 0.000 2.410 162 M HN 0.863 nan 8.290 nan 0.000 0.660 163 E N -0.379 119.781 120.200 -0.068 0.000 2.316 163 E HA 0.580 4.930 4.350 0.000 0.000 0.258 163 E C -0.369 176.207 176.600 -0.039 0.000 0.952 163 E CA -1.148 55.220 56.400 -0.053 0.000 0.818 163 E CB 1.779 31.433 29.700 -0.077 0.000 1.260 163 E HN 0.371 nan 8.360 nan 0.000 0.416 164 R N 1.143 121.623 120.500 -0.033 0.000 2.265 164 R HA 0.388 4.728 4.340 0.000 0.000 0.314 164 R C -1.311 174.967 176.300 -0.036 0.000 1.053 164 R CA -0.204 55.876 56.100 -0.033 0.000 0.931 164 R CB 0.572 30.853 30.300 -0.032 0.000 1.024 164 R HN 0.179 nan 8.270 nan 0.000 0.457 165 V N 2.812 122.703 119.914 -0.038 0.000 2.876 165 V HA 0.445 4.565 4.120 0.000 0.000 0.312 165 V C -0.658 175.414 176.094 -0.036 0.000 1.085 165 V CA -0.749 61.529 62.300 -0.037 0.000 0.945 165 V CB 2.617 34.416 31.823 -0.041 0.000 1.017 165 V HN 0.838 nan 8.190 nan 0.000 0.428 166 T N 2.395 116.929 114.554 -0.033 0.000 2.985 166 T HA 0.406 4.756 4.350 0.000 0.000 0.315 166 T C -0.635 174.046 174.700 -0.032 0.000 1.001 166 T CA -0.333 61.747 62.100 -0.034 0.000 1.016 166 T CB 1.293 70.142 68.868 -0.032 0.000 0.993 166 T HN 0.381 nan 8.240 nan 0.000 0.454 167 V N 4.645 124.538 119.914 -0.036 0.000 2.408 167 V HA 0.293 4.413 4.120 0.000 0.000 0.267 167 V C 0.520 176.592 176.094 -0.038 0.000 1.047 167 V CA -0.672 61.607 62.300 -0.035 0.000 0.937 167 V CB 0.807 32.606 31.823 -0.040 0.000 0.999 167 V HN 0.787 nan 8.190 nan 0.000 0.472 168 Q N 2.868 122.650 119.800 -0.031 0.000 2.256 168 Q HA 0.345 4.685 4.340 0.000 0.000 0.232 168 Q C 0.032 176.012 176.000 -0.033 0.000 0.965 168 Q CA -0.691 55.095 55.803 -0.030 0.000 0.908 168 Q CB 0.455 29.181 28.738 -0.020 0.000 1.209 168 Q HN 0.755 nan 8.270 nan 0.000 0.489 169 N N 0.995 119.675 118.700 -0.033 0.000 2.586 169 N HA -0.200 4.540 4.740 0.000 0.000 0.282 169 N C -1.619 173.865 175.510 -0.045 0.000 1.171 169 N CA 0.852 53.882 53.050 -0.034 0.000 0.733 169 N CB -0.977 37.496 38.487 -0.023 0.000 0.910 169 N HN 0.452 nan 8.380 nan 0.000 0.548 170 L N 0.532 121.717 121.223 -0.064 0.000 2.325 170 L HA 0.324 4.665 4.340 0.000 0.000 0.281 170 L C 0.957 177.780 176.870 -0.078 0.000 1.004 170 L CA -0.656 54.142 54.840 -0.071 0.000 0.823 170 L CB 1.938 43.946 42.059 -0.086 0.000 1.236 170 L HN 0.255 nan 8.230 nan 0.000 0.415 171 E N 2.150 122.315 120.200 -0.059 0.000 2.384 171 E HA 0.148 4.498 4.350 0.000 0.000 0.266 171 E C -0.961 175.602 176.600 -0.063 0.000 1.012 171 E CA -0.475 55.894 56.400 -0.051 0.000 0.901 171 E CB 1.220 30.899 29.700 -0.035 0.000 0.967 171 E HN 0.317 nan 8.360 nan 0.000 0.435 172 V N 6.698 126.577 119.914 -0.059 0.000 2.304 172 V HA 0.003 4.123 4.120 0.000 0.000 0.262 172 V C 1.284 177.362 176.094 -0.028 0.000 1.061 172 V CA -0.334 61.930 62.300 -0.060 0.000 0.872 172 V CB 0.753 32.536 31.823 -0.067 0.000 1.077 172 V HN 0.687 nan 8.190 nan 0.000 0.480 173 V N 3.064 122.961 119.914 -0.029 0.000 2.255 173 V HA -0.127 3.993 4.120 0.000 0.000 0.247 173 V C 0.974 177.068 176.094 -0.000 0.000 1.051 173 V CA 1.862 64.152 62.300 -0.015 0.000 1.018 173 V CB -0.199 31.610 31.823 -0.023 0.000 0.641 173 V HN 0.947 nan 8.190 nan 0.000 0.445 174 E N -1.303 118.898 120.200 0.001 0.000 2.321 174 E HA 0.531 4.881 4.350 0.000 0.000 0.278 174 E C -1.713 174.901 176.600 0.023 0.000 0.902 174 E CA -0.579 55.830 56.400 0.015 0.000 0.758 174 E CB 2.036 31.746 29.700 0.017 0.000 1.213 174 E HN 0.293 nan 8.360 nan 0.000 0.426 175 I N 4.012 124.602 120.570 0.035 0.000 2.410 175 I HA 0.397 4.567 4.170 0.000 0.000 0.286 175 I C -0.389 175.753 176.117 0.041 0.000 1.009 175 I CA -0.673 60.655 61.300 0.047 0.000 1.111 175 I CB 1.627 39.669 38.000 0.069 0.000 1.262 175 I HN 0.342 nan 8.210 nan 0.000 0.443 176 R N 5.348 125.871 120.500 0.039 0.000 2.471 176 R HA 0.575 4.915 4.340 0.000 0.000 0.292 176 R C 0.227 176.548 176.300 0.036 0.000 1.192 176 R CA -0.419 55.702 56.100 0.034 0.000 1.257 176 R CB 1.224 31.542 30.300 0.030 0.000 1.130 176 R HN 0.715 nan 8.270 nan 0.000 0.558 177 A N 0.988 123.829 122.820 0.035 0.000 2.407 177 A HA 0.371 4.691 4.320 0.000 0.000 0.257 177 A C 1.211 178.811 177.584 0.028 0.000 1.131 177 A CA 0.515 52.572 52.037 0.033 0.000 0.803 177 A CB -0.354 18.662 19.000 0.027 0.000 1.083 177 A HN 0.867 nan 8.150 nan 0.000 0.512 178 G N -0.922 107.893 108.800 0.025 0.000 2.366 178 G HA2 -0.153 3.807 3.960 0.000 0.000 0.299 178 G HA3 -0.153 3.807 3.960 0.000 0.000 0.299 178 G C 0.146 175.059 174.900 0.023 0.000 1.020 178 G CA 0.951 46.063 45.100 0.020 0.000 1.026 178 G HN 0.995 nan 8.290 nan 0.000 0.512 179 E N -1.825 118.392 120.200 0.029 0.000 1.569 179 E HA -0.080 4.270 4.350 0.000 0.000 0.189 179 E C 0.886 177.512 176.600 0.044 0.000 0.816 179 E CA 0.086 56.505 56.400 0.032 0.000 1.107 179 E CB -0.449 29.269 29.700 0.029 0.000 3.673 179 E HN 0.397 nan 8.360 nan 0.000 0.629 180 N N 1.135 119.863 118.700 0.047 0.000 2.686 180 N HA -0.205 4.535 4.740 0.000 0.000 0.249 180 N C -0.572 174.977 175.510 0.064 0.000 1.082 180 N CA 1.051 54.138 53.050 0.061 0.000 0.725 180 N CB -0.919 37.613 38.487 0.076 0.000 1.009 180 N HN 0.291 nan 8.380 nan 0.000 0.545 181 L N 0.072 121.326 121.223 0.052 0.000 2.379 181 L HA 0.641 4.981 4.340 0.000 0.000 0.269 181 L C 0.420 177.317 176.870 0.045 0.000 1.084 181 L CA -0.663 54.204 54.840 0.045 0.000 0.802 181 L CB 1.426 43.507 42.059 0.035 0.000 1.175 181 L HN 0.190 nan 8.230 nan 0.000 0.448 182 I N 2.632 123.222 120.570 0.033 0.000 2.685 182 I HA 0.272 4.442 4.170 0.000 0.000 0.289 182 I C -1.527 174.588 176.117 -0.003 0.000 1.292 182 I CA -0.465 60.850 61.300 0.025 0.000 1.050 182 I CB 1.721 39.746 38.000 0.042 0.000 1.301 182 I HN 0.417 nan 8.210 nan 0.000 0.425 183 L N 7.946 129.163 121.223 -0.009 0.000 2.280 183 L HA 0.588 4.928 4.340 0.000 0.000 0.287 183 L C -0.634 176.209 176.870 -0.044 0.000 1.023 183 L CA -0.908 53.917 54.840 -0.025 0.000 0.819 183 L CB 1.392 43.440 42.059 -0.018 0.000 1.212 183 L HN 0.270 nan 8.230 nan 0.000 0.420 184 V N 3.264 123.142 119.914 -0.060 0.000 2.483 184 V HA 0.307 4.427 4.120 0.000 0.000 0.295 184 V C 0.423 176.477 176.094 -0.067 0.000 1.035 184 V CA -0.815 61.439 62.300 -0.077 0.000 0.896 184 V CB 2.057 33.821 31.823 -0.098 0.000 0.986 184 V HN 0.691 nan 8.190 nan 0.000 0.447 185 K N 2.243 122.604 120.400 -0.065 0.000 2.187 185 K HA 0.506 4.826 4.320 0.000 0.000 0.247 185 K C 0.791 177.353 176.600 -0.062 0.000 1.019 185 K CA 0.916 57.165 56.287 -0.063 0.000 0.893 185 K CB 0.474 32.940 32.500 -0.057 0.000 1.025 185 K HN 1.143 nan 8.250 nan 0.000 0.500 186 G N -0.053 108.710 108.800 -0.061 0.000 2.593 186 G HA2 -0.081 3.879 3.960 0.000 0.000 0.237 186 G HA3 -0.081 3.879 3.960 0.000 0.000 0.237 186 G C -1.062 173.805 174.900 -0.054 0.000 1.312 186 G CA -0.243 44.824 45.100 -0.055 0.000 0.896 186 G HN 0.957 nan 8.290 nan 0.000 0.574 187 A N -0.866 121.924 122.820 -0.049 0.000 2.353 187 A HA 0.764 5.084 4.320 0.000 0.000 0.299 187 A C -0.041 177.516 177.584 -0.045 0.000 1.089 187 A CA -0.392 51.617 52.037 -0.046 0.000 0.736 187 A CB 0.958 19.932 19.000 -0.042 0.000 1.195 187 A HN 1.078 nan 8.150 nan 0.000 0.447 188 I N 2.671 123.214 120.570 -0.045 0.000 2.612 188 I HA 0.281 4.451 4.170 0.000 0.000 0.295 188 I C -1.937 174.156 176.117 -0.039 0.000 1.011 188 I CA -1.980 59.293 61.300 -0.045 0.000 1.326 188 I CB 1.499 39.470 38.000 -0.047 0.000 1.427 188 I HN 0.432 nan 8.210 nan 0.000 0.537 189 P HA 0.243 nan 4.420 nan 0.000 0.272 189 P C -0.113 177.169 177.300 -0.030 0.000 1.223 189 P CA 0.340 63.419 63.100 -0.036 0.000 0.784 189 P CB 0.534 32.211 31.700 -0.038 0.000 0.923 190 G N 0.563 109.345 108.800 -0.029 0.000 2.829 190 G HA2 0.142 4.102 3.960 0.000 0.000 0.628 190 G HA3 0.142 4.102 3.960 0.000 0.000 0.628 190 G C -0.372 174.518 174.900 -0.017 0.000 1.412 190 G CA -0.501 44.586 45.100 -0.021 0.000 0.864 190 G HN 0.631 nan 8.290 nan 0.000 0.544 191 A N 0.518 123.332 122.820 -0.010 0.000 2.351 191 A HA 0.615 4.935 4.320 0.000 0.000 0.257 191 A C 0.801 178.384 177.584 -0.000 0.000 1.087 191 A CA -0.049 51.985 52.037 -0.005 0.000 0.798 191 A CB 0.155 19.154 19.000 -0.001 0.000 1.033 191 A HN 1.016 nan 8.150 nan 0.000 0.488 192 N N 0.378 119.078 118.700 0.000 0.000 2.407 192 N HA 0.286 5.026 4.740 0.000 0.000 0.250 192 N C 1.160 176.679 175.510 0.015 0.000 1.236 192 N CA 1.454 54.508 53.050 0.006 0.000 0.879 192 N CB 0.742 39.232 38.487 0.005 0.000 1.088 192 N HN 1.309 nan 8.380 nan 0.000 0.450 193 G N -0.173 108.642 108.800 0.026 0.000 2.241 193 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 193 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 193 G C 0.497 175.425 174.900 0.046 0.000 0.998 193 G CA 0.123 45.247 45.100 0.039 0.000 0.621 193 G HN 0.901 nan 8.290 nan 0.000 0.519 194 G N -0.161 108.657 108.800 0.029 0.000 2.569 194 G HA2 0.604 4.564 3.960 0.000 0.000 0.249 194 G HA3 0.604 4.564 3.960 0.000 0.000 0.249 194 G C 0.184 175.099 174.900 0.025 0.000 1.216 194 G CA 0.142 45.258 45.100 0.026 0.000 0.845 194 G HN 1.079 nan 8.290 nan 0.000 0.568 195 L N 1.257 122.495 121.223 0.026 0.000 2.452 195 L HA 0.591 4.931 4.340 0.000 0.000 0.267 195 L C 0.310 177.164 176.870 -0.027 0.000 1.188 195 L CA -0.040 54.802 54.840 0.003 0.000 0.821 195 L CB 1.412 43.485 42.059 0.023 0.000 1.102 195 L HN 0.667 nan 8.230 nan 0.000 0.470 196 V N 2.264 122.142 119.914 -0.060 0.000 3.012 196 V HA 0.747 4.867 4.120 0.000 0.000 0.307 196 V C -1.251 174.813 176.094 -0.051 0.000 1.166 196 V CA -0.753 61.517 62.300 -0.050 0.000 0.974 196 V CB 1.801 33.594 31.823 -0.049 0.000 1.040 196 V HN 0.545 nan 8.190 nan 0.000 0.428 197 V N 4.486 124.386 119.914 -0.023 0.000 2.483 197 V HA 0.604 4.724 4.120 0.000 0.000 0.297 197 V C -0.426 175.692 176.094 0.041 0.000 1.027 197 V CA -0.341 61.976 62.300 0.028 0.000 0.855 197 V CB 1.322 33.144 31.823 -0.002 0.000 0.995 197 V HN 0.840 nan 8.190 nan 0.000 0.424 198 L N 5.743 127.026 121.223 0.099 0.000 2.331 198 L HA 0.823 5.163 4.340 0.000 0.000 0.275 198 L C 0.101 177.119 176.870 0.247 0.000 1.022 198 L CA -0.273 54.598 54.840 0.051 0.000 0.812 198 L CB 1.786 43.793 42.059 -0.088 0.000 1.257 198 L HN 0.611 nan 8.230 nan 0.000 0.435 199 R N -0.072 120.508 120.500 0.133 0.000 2.766 199 R HA 0.479 4.819 4.340 0.000 0.000 0.270 199 R C -0.997 175.419 176.300 0.193 0.000 1.035 199 R CA -0.841 55.425 56.100 0.277 0.000 0.911 199 R CB 1.495 31.910 30.300 0.192 0.000 1.243 199 R HN 0.596 nan 8.270 nan 0.000 0.460 200 S N 0.422 116.276 115.700 0.257 0.000 2.569 200 S HA 0.319 4.789 4.470 0.000 0.000 0.274 200 S C 0.091 174.743 174.600 0.087 0.000 1.353 200 S CA -0.138 58.171 58.200 0.181 0.000 1.023 200 S CB 0.410 63.710 63.200 0.166 0.000 0.876 200 S HN 0.635 nan 8.310 nan 0.000 0.540 201 A N 3.299 126.151 122.820 0.053 0.000 2.515 201 A HA 0.533 4.853 4.320 0.000 0.000 0.263 201 A C 1.528 179.133 177.584 0.034 0.000 1.096 201 A CA 0.187 52.239 52.037 0.025 0.000 0.769 201 A CB -0.680 18.328 19.000 0.014 0.000 1.040 201 A HN 1.474 nan 8.150 nan 0.000 0.505 202 A N 2.643 125.478 122.820 0.025 0.000 1.917 202 A HA -0.023 4.297 4.320 0.000 0.000 0.219 202 A C 1.137 178.734 177.584 0.023 0.000 1.182 202 A CA 2.146 54.198 52.037 0.025 0.000 0.633 202 A CB -0.157 18.850 19.000 0.012 0.000 0.819 202 A HN 0.718 nan 8.150 nan 0.000 0.448 203 K N -2.154 118.255 120.400 0.016 0.000 2.690 203 K HA 0.547 4.867 4.320 0.000 0.000 0.305 203 K C -1.102 175.504 176.600 0.009 0.000 1.200 203 K CA 0.794 57.090 56.287 0.014 0.000 1.071 203 K CB 1.115 33.622 32.500 0.011 0.000 1.366 203 K HN 0.449 nan 8.250 nan 0.000 0.513 204 A N 1.480 124.307 122.820 0.011 0.000 2.330 204 A HA 0.808 5.128 4.320 0.000 0.000 0.329 204 A C -0.103 177.486 177.584 0.008 0.000 1.135 204 A CA -0.570 51.471 52.037 0.006 0.000 0.817 204 A CB 0.973 19.976 19.000 0.006 0.000 1.269 204 A HN 0.576 nan 8.150 nan 0.000 0.469 205 S N 0.000 115.703 115.700 0.005 0.000 2.498 205 S HA 0.000 4.470 4.470 0.000 0.000 0.327 205 S CA 0.000 58.203 58.200 0.005 0.000 1.107 205 S CB 0.000 63.202 63.200 0.003 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517