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 2bwc_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVELcGRWDA RDVAGGRYRV INNVWGAETA QcIEVGLETG NFTITRADHD DATA SEQUENCE NGNNVAAYPA IYFGcHWGAc TSNSGLPRRV QELSDVRTSW TLTPITTGRW DATA SEQUENCE NAAYDIWFSP VTNSGNGYSG GAELMIWLNW NGGVMPGGSR VATVELAGAT DATA SEQUENCE WEVWYADWDW NYIAYRRTTP TTSVSELDLK AFIDDAVARG YIRPEWYLHA DATA SEQUENCE VETGFELWEG GAGLRSADFS VTVQKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.709 174.700 0.016 0.000 1.109 2 T CA 0.000 62.114 62.100 0.023 0.000 1.349 2 T CB 0.000 68.884 68.868 0.027 0.000 0.612 3 V N -0.072 119.852 119.914 0.016 0.000 2.876 3 V HA 0.773 4.903 4.120 0.017 0.000 0.312 3 V C -0.954 175.141 176.094 0.001 0.000 1.085 3 V CA -0.654 61.650 62.300 0.006 0.000 0.945 3 V CB 1.763 33.588 31.823 0.004 0.000 1.017 3 V HN 1.170 nan 8.190 nan 0.000 0.428 4 E N 4.777 124.972 120.200 -0.008 0.000 2.175 4 E HA 0.591 4.951 4.350 0.017 0.000 0.278 4 E C -1.535 175.049 176.600 -0.027 0.000 0.969 4 E CA -0.605 55.785 56.400 -0.017 0.000 0.796 4 E CB 1.420 31.108 29.700 -0.019 0.000 1.104 4 E HN 0.689 nan 8.360 nan 0.000 0.395 5 L N 4.947 126.144 121.223 -0.042 0.000 2.343 5 L HA 0.391 4.741 4.340 0.017 0.000 0.278 5 L C -0.188 176.645 176.870 -0.062 0.000 0.996 5 L CA -0.832 53.977 54.840 -0.052 0.000 0.831 5 L CB 1.402 43.418 42.059 -0.072 0.000 1.232 5 L HN 0.770 nan 8.230 nan 0.000 0.413 6 c N 0.973 119.540 118.600 -0.055 0.000 3.403 6 c HA 0.225 4.805 4.570 0.017 0.000 0.317 6 c C 1.526 175.572 174.090 -0.073 0.000 1.346 6 c CA -0.472 55.818 56.329 -0.065 0.000 1.743 6 c CB 0.301 42.777 42.510 -0.057 0.000 2.308 6 c HN 0.943 nan 8.230 nan 0.000 0.675 7 G N 0.456 109.222 108.800 -0.058 0.000 2.432 7 G HA2 0.205 4.175 3.960 0.017 0.000 0.239 7 G HA3 0.205 4.175 3.960 0.017 0.000 0.239 7 G C 0.913 175.745 174.900 -0.113 0.000 1.291 7 G CA -0.140 44.925 45.100 -0.058 0.000 0.863 7 G HN 0.512 nan 8.290 nan 0.000 0.560 8 R N 1.085 121.470 120.500 -0.192 0.000 2.096 8 R HA -0.131 4.219 4.340 0.017 0.000 0.240 8 R C 0.785 176.757 176.300 -0.547 0.000 1.139 8 R CA 1.686 57.517 56.100 -0.447 0.000 0.952 8 R CB -0.117 29.813 30.300 -0.616 0.000 0.854 8 R HN 0.709 nan 8.270 nan 0.000 0.436 9 W N 0.872 122.160 121.300 -0.020 0.000 2.693 9 W HA 0.280 4.949 4.660 0.015 0.000 0.415 9 W C -0.232 176.272 176.519 -0.026 0.000 0.932 9 W CA -1.205 56.127 57.345 -0.022 0.000 2.200 9 W CB 0.365 29.811 29.460 -0.022 0.000 1.188 9 W HN -0.043 nan 8.180 nan 0.000 0.665 10 D N 1.425 121.887 120.400 0.104 0.000 2.368 10 D HA 0.447 5.097 4.640 0.017 0.000 0.240 10 D C 0.032 176.355 176.300 0.039 0.000 1.169 10 D CA 0.720 54.754 54.000 0.056 0.000 0.906 10 D CB 1.404 42.202 40.800 -0.002 0.000 1.187 10 D HN 0.083 nan 8.370 nan 0.000 0.435 11 A N 2.155 124.989 122.820 0.023 0.000 2.610 11 A HA 0.745 5.075 4.320 0.017 0.000 0.291 11 A C -1.160 176.417 177.584 -0.010 0.000 1.086 11 A CA -0.712 51.328 52.037 0.004 0.000 0.677 11 A CB 1.811 20.842 19.000 0.051 0.000 1.278 11 A HN 0.444 nan 8.150 nan 0.000 0.414 12 R N 1.033 121.516 120.500 -0.029 0.000 2.535 12 R HA 0.334 4.684 4.340 0.017 0.000 0.274 12 R C -1.966 174.318 176.300 -0.028 0.000 1.090 12 R CA -0.630 55.458 56.100 -0.021 0.000 0.930 12 R CB 1.838 32.127 30.300 -0.018 0.000 1.223 12 R HN 0.878 nan 8.270 nan 0.000 0.441 13 D N 2.077 122.467 120.400 -0.016 0.000 2.345 13 D HA 0.332 4.982 4.640 0.017 0.000 0.247 13 D C 0.519 176.826 176.300 0.013 0.000 1.108 13 D CA 0.097 54.087 54.000 -0.018 0.000 0.894 13 D CB 1.502 42.294 40.800 -0.013 0.000 1.203 13 D HN 0.281 nan 8.370 nan 0.000 0.430 14 V N -2.578 117.361 119.914 0.042 0.000 3.156 14 V HA 0.789 4.919 4.120 0.017 0.000 0.310 14 V C -0.052 176.108 176.094 0.110 0.000 1.234 14 V CA -0.793 61.559 62.300 0.088 0.000 1.065 14 V CB 1.107 33.008 31.823 0.131 0.000 1.088 14 V HN 0.723 nan 8.190 nan 0.000 0.451 15 A N 0.334 123.234 122.820 0.132 0.000 2.560 15 A HA 0.217 4.547 4.320 0.017 0.000 0.299 15 A C 1.888 179.488 177.584 0.028 0.000 1.484 15 A CA 1.365 53.474 52.037 0.120 0.000 0.749 15 A CB -1.793 17.358 19.000 0.251 0.000 1.072 15 A HN 3.183 nan 8.150 nan 0.000 0.426 16 G N -1.508 107.306 108.800 0.024 0.000 2.258 16 G HA2 0.190 4.160 3.960 0.017 0.000 0.274 16 G HA3 0.190 4.160 3.960 0.017 0.000 0.274 16 G C 1.281 176.169 174.900 -0.020 0.000 1.021 16 G CA 1.053 46.154 45.100 0.002 0.000 0.798 16 G HN 3.043 nan 8.290 nan 0.000 0.507 17 G N -1.050 107.736 108.800 -0.022 0.000 2.199 17 G HA2 -0.343 3.627 3.960 0.017 0.000 0.254 17 G HA3 -0.343 3.627 3.960 0.017 0.000 0.254 17 G C 1.115 175.964 174.900 -0.085 0.000 0.982 17 G CA 1.273 46.349 45.100 -0.039 0.000 0.632 17 G HN 1.149 nan 8.290 nan 0.000 0.529 18 R N -0.610 119.794 120.500 -0.160 0.000 2.115 18 R HA 0.176 4.526 4.340 0.017 0.000 0.230 18 R C 0.630 176.681 176.300 -0.415 0.000 1.111 18 R CA 1.271 57.171 56.100 -0.334 0.000 0.976 18 R CB -0.080 29.871 30.300 -0.582 0.000 0.870 18 R HN 0.524 nan 8.270 nan 0.000 0.445 19 Y N -1.562 118.817 120.300 0.131 0.000 2.662 19 Y HA 0.497 5.054 4.550 0.013 0.000 0.335 19 Y C -0.501 175.327 175.900 -0.119 0.000 1.066 19 Y CA -1.418 56.734 58.100 0.087 0.000 1.116 19 Y CB 1.501 40.101 38.460 0.232 0.000 1.308 19 Y HN -0.222 nan 8.280 nan 0.000 0.502 20 R N 0.710 121.107 120.500 -0.171 0.000 2.548 20 R HA 0.673 5.023 4.340 0.017 0.000 0.280 20 R C -2.436 173.668 176.300 -0.326 0.000 1.061 20 R CA -0.565 55.334 56.100 -0.335 0.000 0.915 20 R CB 1.831 31.764 30.300 -0.611 0.000 1.210 20 R HN 0.549 nan 8.270 nan 0.000 0.442 21 V N 6.252 126.065 119.914 -0.169 0.000 2.427 21 V HA 0.492 4.622 4.120 0.017 0.000 0.286 21 V C 0.163 176.153 176.094 -0.174 0.000 1.034 21 V CA -0.612 61.572 62.300 -0.194 0.000 0.893 21 V CB 1.462 33.175 31.823 -0.184 0.000 0.982 21 V HN 0.639 nan 8.190 nan 0.000 0.452 22 I N 0.902 121.351 120.570 -0.203 0.000 2.498 22 I HA 0.605 4.785 4.170 0.017 0.000 0.290 22 I C 0.676 176.665 176.117 -0.214 0.000 1.032 22 I CA -0.688 60.538 61.300 -0.123 0.000 1.073 22 I CB 1.911 39.900 38.000 -0.018 0.000 1.251 22 I HN 0.385 nan 8.210 nan 0.000 0.426 23 N N 3.668 122.276 118.700 -0.154 0.000 2.142 23 N HA -0.204 4.546 4.740 0.017 0.000 0.186 23 N C 0.755 176.194 175.510 -0.119 0.000 1.023 23 N CA 1.387 54.334 53.050 -0.171 0.000 0.852 23 N CB -0.209 38.200 38.487 -0.130 0.000 0.998 23 N HN 0.888 nan 8.380 nan 0.000 0.424 24 N N -0.663 118.007 118.700 -0.050 0.000 2.686 24 N HA -0.166 4.584 4.740 0.017 0.000 0.261 24 N C -1.447 174.026 175.510 -0.062 0.000 1.001 24 N CA 0.391 53.464 53.050 0.038 0.000 0.764 24 N CB -1.074 37.498 38.487 0.142 0.000 0.898 24 N HN 0.025 nan 8.380 nan 0.000 0.544 25 V N 3.406 123.108 119.914 -0.353 0.000 2.162 25 V HA 0.086 4.216 4.120 0.017 0.000 0.255 25 V C 1.680 177.410 176.094 -0.606 0.000 1.304 25 V CA -0.112 61.934 62.300 -0.423 0.000 1.198 25 V CB -0.767 30.846 31.823 -0.350 0.000 1.333 25 V HN 0.616 nan 8.190 nan 0.000 0.493 26 W N 2.076 123.118 121.300 -0.430 0.000 2.770 26 W HA 0.236 4.905 4.660 0.015 0.000 0.256 26 W C 0.847 177.288 176.519 -0.130 0.000 1.291 26 W CA 0.540 57.732 57.345 -0.254 0.000 1.396 26 W CB -0.051 29.448 29.460 0.066 0.000 1.114 26 W HN 0.557 nan 8.180 nan 0.000 0.637 27 G N 0.536 108.779 108.800 -0.928 0.000 3.651 27 G HA2 0.484 4.454 3.960 0.017 0.000 0.279 27 G HA3 0.484 4.454 3.960 0.017 0.000 0.279 27 G C -0.129 174.470 174.900 -0.502 0.000 1.024 27 G CA 0.381 44.988 45.100 -0.821 0.000 0.813 27 G HN 0.354 nan 8.290 nan 0.000 0.518 28 A N -0.498 122.080 122.820 -0.403 0.000 2.586 28 A HA 0.697 5.027 4.320 0.017 0.000 0.290 28 A C -0.094 177.383 177.584 -0.178 0.000 1.086 28 A CA -0.480 51.405 52.037 -0.253 0.000 0.665 28 A CB 0.665 19.509 19.000 -0.260 0.000 1.279 28 A HN 0.012 nan 8.150 nan 0.000 0.423 29 E N 0.106 120.247 120.200 -0.098 0.000 2.476 29 E HA 0.085 4.445 4.350 0.017 0.000 0.199 29 E C 0.025 176.600 176.600 -0.043 0.000 1.021 29 E CA 0.567 56.922 56.400 -0.075 0.000 0.907 29 E CB 0.364 30.033 29.700 -0.052 0.000 0.974 29 E HN 0.797 nan 8.360 nan 0.000 0.489 30 T N 0.398 114.956 114.554 0.007 0.000 2.916 30 T HA 0.357 4.717 4.350 0.017 0.000 0.303 30 T C 0.529 175.218 174.700 -0.019 0.000 1.025 30 T CA -0.515 61.599 62.100 0.023 0.000 1.142 30 T CB 1.365 70.301 68.868 0.113 0.000 0.947 30 T HN 0.075 nan 8.240 nan 0.000 0.544 31 A N 2.367 125.126 122.820 -0.103 0.000 2.520 31 A HA 0.410 4.739 4.320 0.017 0.000 0.235 31 A C 0.396 177.841 177.584 -0.231 0.000 1.065 31 A CA -0.276 51.681 52.037 -0.133 0.000 0.764 31 A CB 0.005 18.934 19.000 -0.118 0.000 1.002 31 A HN 0.996 nan 8.150 nan 0.000 0.502 32 Q N 0.408 120.115 119.800 -0.154 0.000 2.378 32 Q HA 0.497 4.847 4.340 0.017 0.000 0.262 32 Q C -1.968 173.973 176.000 -0.097 0.000 0.978 32 Q CA -0.603 55.111 55.803 -0.150 0.000 0.918 32 Q CB 1.647 30.369 28.738 -0.027 0.000 1.415 32 Q HN 0.875 nan 8.270 nan 0.000 0.409 33 c N 3.697 122.242 118.600 -0.091 0.000 2.802 33 c HA 0.857 5.436 4.570 0.017 0.000 0.307 33 c C -0.666 173.390 174.090 -0.056 0.000 1.222 33 c CA -0.717 55.568 56.329 -0.072 0.000 1.580 33 c CB 1.104 43.576 42.510 -0.063 0.000 2.119 33 c HN 0.811 nan 8.230 nan 0.000 0.479 34 I N -0.879 119.659 120.570 -0.053 0.000 2.619 34 I HA 0.684 4.864 4.170 0.017 0.000 0.292 34 I C -0.995 175.123 176.117 0.002 0.000 1.100 34 I CA -0.405 60.886 61.300 -0.015 0.000 1.043 34 I CB 1.816 39.760 38.000 -0.094 0.000 1.239 34 I HN 0.438 nan 8.210 nan 0.000 0.420 35 E N 4.640 124.871 120.200 0.053 0.000 2.115 35 E HA 0.517 4.877 4.350 0.017 0.000 0.282 35 E C -1.311 175.351 176.600 0.103 0.000 0.987 35 E CA -0.422 56.007 56.400 0.048 0.000 0.797 35 E CB 1.523 31.242 29.700 0.032 0.000 1.086 35 E HN 0.538 nan 8.360 nan 0.000 0.397 36 V N 3.680 123.639 119.914 0.075 0.000 2.435 36 V HA 0.623 4.753 4.120 0.017 0.000 0.290 36 V C 0.677 176.821 176.094 0.084 0.000 1.030 36 V CA -0.756 61.609 62.300 0.108 0.000 0.881 36 V CB 1.883 33.738 31.823 0.053 0.000 0.983 36 V HN 0.770 nan 8.190 nan 0.000 0.445 37 G N 3.196 112.058 108.800 0.104 0.000 2.333 37 G HA2 0.462 4.432 3.960 0.017 0.000 0.290 37 G HA3 0.462 4.432 3.960 0.017 0.000 0.290 37 G C 0.593 175.543 174.900 0.083 0.000 1.150 37 G CA -0.451 44.696 45.100 0.079 0.000 0.895 37 G HN 0.759 nan 8.290 nan 0.000 0.444 38 L N 1.450 122.710 121.223 0.063 0.000 2.291 38 L HA -0.011 4.338 4.340 0.017 0.000 0.214 38 L C 2.585 179.499 176.870 0.073 0.000 1.120 38 L CA 0.838 55.714 54.840 0.061 0.000 0.799 38 L CB 0.006 42.090 42.059 0.041 0.000 0.925 38 L HN 0.559 nan 8.230 nan 0.000 0.446 39 E N 0.062 120.307 120.200 0.075 0.000 2.102 39 E HA -0.125 4.235 4.350 0.017 0.000 0.190 39 E C 2.154 178.825 176.600 0.117 0.000 0.971 39 E CA 1.694 58.143 56.400 0.082 0.000 0.821 39 E CB 0.015 29.753 29.700 0.064 0.000 0.777 39 E HN 0.394 nan 8.360 nan 0.000 0.460 40 T N -3.813 110.813 114.554 0.120 0.000 3.009 40 T HA 0.245 4.605 4.350 0.017 0.000 0.258 40 T C 1.656 176.469 174.700 0.189 0.000 1.063 40 T CA 0.779 62.969 62.100 0.149 0.000 1.139 40 T CB 0.071 69.008 68.868 0.114 0.000 0.890 40 T HN 0.322 nan 8.240 nan 0.000 0.471 41 G N 1.748 110.650 108.800 0.171 0.000 2.176 41 G HA2 -0.234 3.736 3.960 0.017 0.000 0.253 41 G HA3 -0.234 3.736 3.960 0.017 0.000 0.253 41 G C -0.126 174.909 174.900 0.225 0.000 0.979 41 G CA -0.147 45.068 45.100 0.192 0.000 0.641 41 G HN 0.631 nan 8.290 nan 0.000 0.530 42 N N 0.616 119.414 118.700 0.164 0.000 2.454 42 N HA 0.558 5.308 4.740 0.017 0.000 0.254 42 N C -0.077 175.542 175.510 0.181 0.000 1.228 42 N CA 0.878 53.990 53.050 0.103 0.000 0.900 42 N CB 0.353 38.871 38.487 0.051 0.000 1.089 42 N HN 0.713 nan 8.380 nan 0.000 0.449 43 F N -2.171 117.811 119.950 0.052 0.000 2.619 43 F HA 0.588 5.128 4.527 0.022 0.000 0.308 43 F C -0.714 175.100 175.800 0.023 0.000 1.097 43 F CA -0.925 57.092 58.000 0.028 0.000 0.953 43 F CB 1.149 40.159 39.000 0.017 0.000 1.287 43 F HN 0.060 nan 8.300 nan 0.000 0.446 44 T N 3.671 118.341 114.554 0.194 0.000 2.807 44 T HA 0.521 4.881 4.350 0.017 0.000 0.279 44 T C -0.185 174.575 174.700 0.101 0.000 0.993 44 T CA -0.496 61.630 62.100 0.043 0.000 0.970 44 T CB 1.363 70.212 68.868 -0.032 0.000 0.950 44 T HN 0.602 nan 8.240 nan 0.000 0.441 45 I N 3.868 124.443 120.570 0.009 0.000 2.406 45 I HA 0.076 4.256 4.170 0.017 0.000 0.293 45 I C 1.900 177.972 176.117 -0.075 0.000 1.101 45 I CA -0.054 61.234 61.300 -0.020 0.000 1.334 45 I CB 0.692 38.624 38.000 -0.114 0.000 1.421 45 I HN 0.825 nan 8.210 nan 0.000 0.513 46 T N 3.016 117.540 114.554 -0.049 0.000 3.067 46 T HA 0.074 4.434 4.350 0.017 0.000 0.257 46 T C 0.807 175.460 174.700 -0.078 0.000 1.105 46 T CA 0.081 62.144 62.100 -0.062 0.000 1.104 46 T CB 0.232 69.075 68.868 -0.042 0.000 0.925 46 T HN 0.576 nan 8.240 nan 0.000 0.498 47 R N 0.012 120.458 120.500 -0.091 0.000 2.535 47 R HA 0.605 4.955 4.340 0.017 0.000 0.274 47 R C -2.325 173.874 176.300 -0.169 0.000 1.090 47 R CA -0.452 55.578 56.100 -0.116 0.000 0.930 47 R CB 1.724 31.962 30.300 -0.104 0.000 1.223 47 R HN 0.200 nan 8.270 nan 0.000 0.441 48 A N 3.540 126.229 122.820 -0.218 0.000 2.611 48 A HA 0.277 4.607 4.320 0.017 0.000 0.282 48 A C -1.050 176.300 177.584 -0.389 0.000 1.114 48 A CA -0.694 51.101 52.037 -0.403 0.000 0.800 48 A CB 1.092 19.949 19.000 -0.239 0.000 1.325 48 A HN 0.788 nan 8.150 nan 0.000 0.411 49 D N 1.219 121.343 120.400 -0.460 0.000 2.328 49 D HA 0.041 4.691 4.640 0.017 0.000 0.226 49 D C 0.233 176.433 176.300 -0.166 0.000 1.066 49 D CA 0.407 54.262 54.000 -0.241 0.000 0.861 49 D CB -0.085 40.616 40.800 -0.165 0.000 0.912 49 D HN 0.625 nan 8.370 nan 0.000 0.521 50 H N 0.968 120.022 119.070 -0.027 0.000 3.016 50 H HA 0.148 4.713 4.556 0.016 0.000 0.345 50 H C 0.143 175.483 175.328 0.020 0.000 1.066 50 H CA 0.684 56.720 56.048 -0.020 0.000 1.390 50 H CB 0.642 30.389 29.762 -0.025 0.000 1.344 50 H HN -0.025 nan 8.280 nan 0.000 0.605 51 D N 0.993 121.486 120.400 0.154 0.000 3.595 51 D HA -0.016 4.634 4.640 0.017 0.000 0.253 51 D C 0.056 176.408 176.300 0.088 0.000 1.395 51 D CA -0.279 53.789 54.000 0.113 0.000 0.820 51 D CB -0.605 40.238 40.800 0.072 0.000 1.431 51 D HN 0.605 nan 8.370 nan 0.000 0.690 52 N N 0.681 119.438 118.700 0.094 0.000 2.314 52 N HA 0.220 4.970 4.740 0.017 0.000 0.200 52 N C 1.173 176.744 175.510 0.102 0.000 1.135 52 N CA 0.498 53.577 53.050 0.047 0.000 0.835 52 N CB 0.248 38.701 38.487 -0.056 0.000 0.989 52 N HN 0.507 nan 8.380 nan 0.000 0.478 53 G N 1.664 110.544 108.800 0.134 0.000 2.583 53 G HA2 -0.369 3.601 3.960 0.017 0.000 0.292 53 G HA3 -0.369 3.601 3.960 0.017 0.000 0.292 53 G C 0.431 175.455 174.900 0.207 0.000 1.203 53 G CA 0.158 45.335 45.100 0.129 0.000 0.987 53 G HN 0.436 nan 8.290 nan 0.000 0.554 54 N N 2.453 121.250 118.700 0.162 0.000 2.461 54 N HA 0.017 4.767 4.740 0.017 0.000 0.188 54 N C 0.182 175.910 175.510 0.364 0.000 1.134 54 N CA 0.547 53.713 53.050 0.195 0.000 0.878 54 N CB -0.202 38.345 38.487 0.100 0.000 0.972 54 N HN 0.463 nan 8.380 nan 0.000 0.456 55 N N 0.372 119.252 118.700 0.299 0.000 2.362 55 N HA 0.185 4.935 4.740 0.017 0.000 0.298 55 N C -0.288 175.157 175.510 -0.107 0.000 1.048 55 N CA -0.410 52.729 53.050 0.149 0.000 0.858 55 N CB 2.504 40.996 38.487 0.009 0.000 1.218 55 N HN -0.275 nan 8.380 nan 0.000 0.488 56 V N 1.623 121.289 119.914 -0.414 0.000 2.599 56 V HA 0.045 4.175 4.120 0.017 0.000 0.300 56 V C 1.427 176.999 176.094 -0.871 0.000 1.034 56 V CA 0.326 62.077 62.300 -0.915 0.000 1.115 56 V CB 0.724 32.142 31.823 -0.674 0.000 0.934 56 V HN 0.882 nan 8.190 nan 0.000 0.485 57 A N 3.872 126.211 122.820 -0.802 0.000 1.997 57 A HA 0.726 5.055 4.320 0.017 0.000 0.212 57 A C 0.932 177.907 177.584 -1.015 0.000 1.178 57 A CA 0.955 52.495 52.037 -0.828 0.000 0.698 57 A CB 0.130 18.683 19.000 -0.745 0.000 0.842 57 A HN 1.362 nan 8.150 nan 0.000 0.458 58 A N -2.539 119.769 122.820 -0.853 0.000 2.566 58 A HA 0.543 4.873 4.320 0.017 0.000 0.290 58 A C -1.683 175.886 177.584 -0.025 0.000 1.071 58 A CA -0.261 51.452 52.037 -0.540 0.000 0.658 58 A CB 0.225 18.960 19.000 -0.441 0.000 1.285 58 A HN 0.938 nan 8.150 nan 0.000 0.427 59 Y N 1.214 121.565 120.300 0.085 0.000 2.497 59 Y HA 0.426 4.987 4.550 0.018 0.000 0.333 59 Y C -2.771 173.201 175.900 0.120 0.000 1.046 59 Y CA -2.523 55.684 58.100 0.179 0.000 1.160 59 Y CB 1.312 39.967 38.460 0.325 0.000 1.123 59 Y HN 0.452 nan 8.280 nan 0.000 0.638 60 P HA 0.347 nan 4.420 nan 0.000 0.265 60 P C -0.506 176.554 177.300 -0.400 0.000 1.193 60 P CA 0.646 63.620 63.100 -0.209 0.000 0.765 60 P CB 1.680 33.339 31.700 -0.069 0.000 0.823 61 A N 3.672 126.184 122.820 -0.513 0.000 2.581 61 A HA 0.739 5.069 4.320 0.017 0.000 0.290 61 A C -1.605 175.785 177.584 -0.323 0.000 1.119 61 A CA -0.701 51.049 52.037 -0.478 0.000 0.670 61 A CB 1.227 19.723 19.000 -0.839 0.000 1.280 61 A HN 0.541 nan 8.150 nan 0.000 0.425 62 I N 0.367 120.730 120.570 -0.345 0.000 2.545 62 I HA 0.780 4.960 4.170 0.017 0.000 0.292 62 I C -1.454 174.411 176.117 -0.420 0.000 1.040 62 I CA -0.884 60.181 61.300 -0.392 0.000 1.068 62 I CB 1.854 39.525 38.000 -0.548 0.000 1.251 62 I HN 0.895 nan 8.210 nan 0.000 0.424 63 Y N 5.175 125.401 120.300 -0.122 0.000 2.644 63 Y HA 0.674 5.235 4.550 0.018 0.000 0.338 63 Y C -2.106 174.135 175.900 0.568 0.000 1.119 63 Y CA -1.550 56.660 58.100 0.184 0.000 1.060 63 Y CB 1.182 39.736 38.460 0.156 0.000 1.294 63 Y HN 0.468 nan 8.280 nan 0.000 0.472 64 F N 1.865 122.225 119.950 0.682 0.000 2.493 64 F HA 0.783 5.323 4.527 0.022 0.000 0.329 64 F C 0.250 176.339 175.800 0.482 0.000 1.126 64 F CA 0.377 58.710 58.000 0.556 0.000 0.937 64 F CB 1.402 40.716 39.000 0.523 0.000 1.146 64 F HN 1.196 nan 8.300 nan 0.000 0.442 65 G N 3.093 111.839 108.800 -0.090 0.000 2.418 65 G HA2 -0.100 3.870 3.960 0.017 0.000 0.206 65 G HA3 -0.100 3.870 3.960 0.017 0.000 0.206 65 G C -1.649 173.389 174.900 0.230 0.000 1.202 65 G CA -0.533 44.534 45.100 -0.055 0.000 1.061 65 G HN 0.886 nan 8.290 nan 0.000 0.563 66 c N 0.101 118.816 118.600 0.191 0.000 2.271 66 c HA 0.692 5.272 4.570 0.017 0.000 0.323 66 c C 0.068 174.208 174.090 0.083 0.000 1.245 66 c CA -0.432 56.000 56.329 0.171 0.000 1.548 66 c CB -0.168 42.407 42.510 0.110 0.000 2.214 66 c HN 0.828 nan 8.230 nan 0.000 0.477 67 H N 2.213 121.198 119.070 -0.142 0.000 2.641 67 H HA 0.239 4.806 4.556 0.018 0.000 0.295 67 H C 0.195 175.547 175.328 0.041 0.000 1.070 67 H CA -0.034 55.885 56.048 -0.214 0.000 1.257 67 H CB 0.165 29.445 29.762 -0.803 0.000 1.393 67 H HN 0.851 nan 8.280 nan 0.000 0.464 68 W N 4.397 125.319 121.300 -0.631 0.000 5.963 68 W HA -0.265 4.404 4.660 0.015 0.000 0.400 68 W C 1.044 177.331 176.519 -0.386 0.000 1.530 68 W CA 1.368 58.330 57.345 -0.639 0.000 1.004 68 W CB -1.519 27.547 29.460 -0.658 0.000 2.706 68 W HN 1.105 nan 8.180 nan 0.000 1.495 69 G N -1.314 107.358 108.800 -0.215 0.000 2.299 69 G HA2 -0.112 3.858 3.960 0.017 0.000 0.237 69 G HA3 -0.112 3.858 3.960 0.017 0.000 0.237 69 G C 0.282 175.171 174.900 -0.019 0.000 1.027 69 G CA 0.181 45.203 45.100 -0.129 0.000 0.619 69 G HN 1.373 nan 8.290 nan 0.000 0.513 70 A N 0.522 123.379 122.820 0.062 0.000 2.376 70 A HA 0.586 4.916 4.320 0.017 0.000 0.298 70 A C 0.641 178.358 177.584 0.223 0.000 1.271 70 A CA 0.592 52.712 52.037 0.138 0.000 0.926 70 A CB -0.170 18.952 19.000 0.203 0.000 1.141 70 A HN 1.004 nan 8.150 nan 0.000 0.539 71 c N 2.203 120.888 118.600 0.141 0.000 2.366 71 c HA 0.722 5.302 4.570 0.017 0.000 0.345 71 c C 1.424 175.570 174.090 0.092 0.000 1.209 71 c CA -0.176 56.238 56.329 0.141 0.000 2.050 71 c CB 1.022 43.560 42.510 0.047 0.000 2.359 71 c HN 0.946 nan 8.230 nan 0.000 0.527 72 T N 0.404 114.991 114.554 0.054 0.000 2.732 72 T HA 0.278 4.638 4.350 0.017 0.000 0.287 72 T C 0.154 174.812 174.700 -0.069 0.000 0.993 72 T CA -0.451 61.623 62.100 -0.044 0.000 0.966 72 T CB 0.309 69.123 68.868 -0.090 0.000 1.047 72 T HN 0.595 nan 8.240 nan 0.000 0.527 73 S N 1.451 117.108 115.700 -0.072 0.000 2.523 73 S HA 0.233 4.713 4.470 0.017 0.000 0.275 73 S C 0.727 175.290 174.600 -0.063 0.000 1.281 73 S CA -0.411 57.755 58.200 -0.056 0.000 1.050 73 S CB -0.405 62.772 63.200 -0.040 0.000 0.937 73 S HN 0.950 nan 8.310 nan 0.000 0.492 74 N N 1.723 120.393 118.700 -0.049 0.000 2.686 74 N HA -0.250 4.500 4.740 0.017 0.000 0.261 74 N C 0.979 176.464 175.510 -0.042 0.000 1.001 74 N CA 0.329 53.360 53.050 -0.030 0.000 0.764 74 N CB -0.537 37.950 38.487 -0.001 0.000 0.898 74 N HN 0.677 nan 8.380 nan 0.000 0.544 75 S N -0.326 115.270 115.700 -0.174 0.000 2.470 75 S HA 0.172 4.652 4.470 0.017 0.000 0.225 75 S C 1.708 176.227 174.600 -0.137 0.000 1.006 75 S CA 1.103 59.037 58.200 -0.443 0.000 0.934 75 S CB 0.340 62.992 63.200 -0.913 0.000 0.778 75 S HN 1.050 nan 8.310 nan 0.000 0.517 76 G N 0.734 109.501 108.800 -0.054 0.000 2.159 76 G HA2 -0.210 3.760 3.960 0.017 0.000 0.256 76 G HA3 -0.210 3.760 3.960 0.017 0.000 0.256 76 G C -0.098 174.812 174.900 0.017 0.000 0.977 76 G CA 0.533 45.646 45.100 0.022 0.000 0.652 76 G HN 0.553 nan 8.290 nan 0.000 0.531 77 L N 1.127 122.322 121.223 -0.046 0.000 2.322 77 L HA 0.603 4.952 4.340 0.017 0.000 0.269 77 L C -1.552 175.309 176.870 -0.014 0.000 1.012 77 L CA -2.406 52.423 54.840 -0.018 0.000 0.815 77 L CB 1.697 43.728 42.059 -0.047 0.000 1.295 77 L HN -0.055 nan 8.230 nan 0.000 0.438 78 P HA 0.259 nan 4.420 nan 0.000 0.274 78 P C -1.331 176.045 177.300 0.127 0.000 1.237 78 P CA -0.478 62.605 63.100 -0.027 0.000 0.793 78 P CB 1.467 33.017 31.700 -0.251 0.000 0.977 79 R N 0.898 121.510 120.500 0.185 0.000 2.584 79 R HA 0.304 4.653 4.340 0.017 0.000 0.276 79 R C -0.228 176.108 176.300 0.059 0.000 1.046 79 R CA -0.782 55.431 56.100 0.189 0.000 0.906 79 R CB 1.658 32.020 30.300 0.104 0.000 1.215 79 R HN 0.384 nan 8.270 nan 0.000 0.449 80 R N 2.417 122.806 120.500 -0.184 0.000 2.538 80 R HA -0.016 4.334 4.340 0.017 0.000 0.282 80 R C 1.155 177.400 176.300 -0.091 0.000 1.009 80 R CA 0.014 55.891 56.100 -0.373 0.000 1.063 80 R CB 0.711 30.758 30.300 -0.421 0.000 0.945 80 R HN 0.476 nan 8.270 nan 0.000 0.414 81 V N 3.696 123.606 119.914 -0.007 0.000 2.278 81 V HA -0.349 3.781 4.120 0.017 0.000 0.251 81 V C 2.337 178.436 176.094 0.008 0.000 1.062 81 V CA 2.365 64.709 62.300 0.072 0.000 1.038 81 V CB -0.601 31.281 31.823 0.099 0.000 0.646 81 V HN 0.827 nan 8.190 nan 0.000 0.447 82 Q N 0.325 120.102 119.800 -0.038 0.000 2.508 82 Q HA -0.196 4.154 4.340 0.017 0.000 0.214 82 Q C 1.603 177.586 176.000 -0.028 0.000 0.979 82 Q CA 1.595 57.373 55.803 -0.042 0.000 0.911 82 Q CB -0.235 28.468 28.738 -0.059 0.000 0.969 82 Q HN 0.604 nan 8.270 nan 0.000 0.504 83 E N 0.630 120.815 120.200 -0.025 0.000 2.501 83 E HA 0.238 4.598 4.350 0.017 0.000 0.200 83 E C -0.754 175.855 176.600 0.015 0.000 1.016 83 E CA -0.141 56.254 56.400 -0.008 0.000 0.921 83 E CB 0.310 30.002 29.700 -0.014 0.000 1.034 83 E HN 0.324 nan 8.360 nan 0.000 0.468 84 L N 0.806 122.043 121.223 0.022 0.000 2.309 84 L HA 0.357 4.707 4.340 0.017 0.000 0.282 84 L C 0.989 177.876 176.870 0.028 0.000 1.036 84 L CA -0.256 54.608 54.840 0.040 0.000 0.806 84 L CB 1.850 43.948 42.059 0.065 0.000 1.220 84 L HN 0.079 nan 8.230 nan 0.000 0.429 85 S N -0.687 115.030 115.700 0.028 0.000 2.520 85 S HA 0.203 4.683 4.470 0.017 0.000 0.219 85 S C -0.082 174.529 174.600 0.018 0.000 1.028 85 S CA -0.238 57.973 58.200 0.018 0.000 0.921 85 S CB 0.368 63.577 63.200 0.014 0.000 0.844 85 S HN 0.707 nan 8.310 nan 0.000 0.495 86 D N -0.317 120.099 120.400 0.027 0.000 2.787 86 D HA 0.500 5.150 4.640 0.017 0.000 0.215 86 D C -1.945 174.374 176.300 0.031 0.000 1.246 86 D CA -0.330 53.684 54.000 0.023 0.000 0.798 86 D CB 2.118 42.927 40.800 0.015 0.000 1.649 86 D HN 0.016 nan 8.370 nan 0.000 0.507 87 V N 4.187 124.117 119.914 0.027 0.000 2.567 87 V HA 0.651 4.781 4.120 0.017 0.000 0.298 87 V C -0.421 175.670 176.094 -0.006 0.000 1.047 87 V CA -0.764 61.551 62.300 0.025 0.000 0.880 87 V CB 1.611 33.468 31.823 0.057 0.000 1.009 87 V HN 0.479 nan 8.190 nan 0.000 0.429 88 R N 1.790 122.266 120.500 -0.040 0.000 2.854 88 R HA 0.884 5.234 4.340 0.017 0.000 0.271 88 R C -0.654 175.578 176.300 -0.114 0.000 0.994 88 R CA -0.661 55.402 56.100 -0.062 0.000 0.945 88 R CB 2.353 32.625 30.300 -0.047 0.000 1.194 88 R HN 0.701 nan 8.270 nan 0.000 0.476 89 T N -0.619 113.867 114.554 -0.113 0.000 2.885 89 T HA 0.514 4.874 4.350 0.017 0.000 0.322 89 T C -1.376 173.303 174.700 -0.035 0.000 1.387 89 T CA -0.302 61.719 62.100 -0.133 0.000 1.041 89 T CB 1.448 70.252 68.868 -0.106 0.000 1.287 89 T HN 0.460 nan 8.240 nan 0.000 0.491 90 S N 1.383 117.083 115.700 -0.000 0.000 2.570 90 S HA 0.884 5.364 4.470 0.017 0.000 0.286 90 S C -2.000 172.801 174.600 0.335 0.000 1.099 90 S CA -0.702 57.575 58.200 0.130 0.000 0.913 90 S CB 1.705 64.938 63.200 0.056 0.000 1.085 90 S HN 0.714 nan 8.310 nan 0.000 0.480 91 W N 1.064 122.451 121.300 0.144 0.000 3.464 91 W HA 0.499 5.167 4.660 0.013 0.000 0.292 91 W C -1.861 174.727 176.519 0.115 0.000 1.262 91 W CA -0.228 57.221 57.345 0.174 0.000 1.202 91 W CB 0.833 30.468 29.460 0.293 0.000 1.334 91 W HN 0.510 nan 8.180 nan 0.000 0.561 92 T N 5.651 120.017 114.554 -0.313 0.000 2.881 92 T HA 0.601 4.961 4.350 0.017 0.000 0.291 92 T C -0.761 173.456 174.700 -0.806 0.000 0.990 92 T CA -0.560 61.289 62.100 -0.418 0.000 0.976 92 T CB 0.616 69.375 68.868 -0.181 0.000 0.970 92 T HN 0.517 nan 8.240 nan 0.000 0.438 93 L N 0.845 121.581 121.223 -0.811 0.000 2.330 93 L HA 0.957 5.307 4.340 0.017 0.000 0.271 93 L C -0.283 176.396 176.870 -0.319 0.000 1.013 93 L CA -0.485 53.931 54.840 -0.707 0.000 0.816 93 L CB 1.576 43.114 42.059 -0.869 0.000 1.287 93 L HN 0.364 nan 8.230 nan 0.000 0.435 94 T N 2.961 117.372 114.554 -0.238 0.000 2.842 94 T HA 0.494 4.854 4.350 0.017 0.000 0.308 94 T C -2.537 172.025 174.700 -0.231 0.000 1.041 94 T CA -0.866 61.113 62.100 -0.201 0.000 0.964 94 T CB 1.069 69.816 68.868 -0.200 0.000 0.972 94 T HN 0.600 nan 8.240 nan 0.000 0.460 95 P HA 0.496 nan 4.420 nan 0.000 0.276 95 P C -0.459 176.764 177.300 -0.128 0.000 1.261 95 P CA -0.648 62.397 63.100 -0.092 0.000 0.800 95 P CB 0.988 32.780 31.700 0.153 0.000 1.066 96 I N -3.391 117.143 120.570 -0.060 0.000 3.206 96 I HA 0.523 4.703 4.170 0.017 0.000 0.313 96 I C 0.765 177.026 176.117 0.240 0.000 1.103 96 I CA -0.843 60.456 61.300 -0.002 0.000 0.985 96 I CB 1.934 39.841 38.000 -0.154 0.000 1.240 96 I HN 0.277 nan 8.210 nan 0.000 0.464 97 T N -2.067 112.581 114.554 0.158 0.000 3.069 97 T HA 0.226 4.586 4.350 0.017 0.000 0.252 97 T C 0.644 175.451 174.700 0.178 0.000 1.053 97 T CA 0.454 62.650 62.100 0.161 0.000 0.964 97 T CB -0.688 68.229 68.868 0.082 0.000 1.005 97 T HN 0.905 nan 8.240 nan 0.000 0.532 98 T N -1.948 112.743 114.554 0.228 0.000 2.910 98 T HA 0.724 5.083 4.350 0.017 0.000 0.287 98 T C 0.581 175.498 174.700 0.362 0.000 1.050 98 T CA -0.256 61.971 62.100 0.211 0.000 1.011 98 T CB 1.333 70.275 68.868 0.123 0.000 1.195 98 T HN 1.142 nan 8.240 nan 0.000 0.540 99 G N 0.565 109.525 108.800 0.268 0.000 2.828 99 G HA2 -0.061 3.909 3.960 0.017 0.000 0.463 99 G HA3 -0.061 3.909 3.960 0.017 0.000 0.463 99 G C -0.937 174.144 174.900 0.302 0.000 1.394 99 G CA -0.772 44.532 45.100 0.341 0.000 0.862 99 G HN 0.916 nan 8.290 nan 0.000 0.540 100 R N 0.509 121.208 120.500 0.331 0.000 2.388 100 R HA 0.590 4.940 4.340 0.017 0.000 0.314 100 R C 0.113 176.673 176.300 0.433 0.000 0.959 100 R CA -0.501 55.689 56.100 0.151 0.000 0.851 100 R CB 1.366 31.726 30.300 0.101 0.000 1.168 100 R HN 0.806 nan 8.270 nan 0.000 0.472 101 W N 1.331 122.856 121.300 0.376 0.000 2.895 101 W HA 0.384 5.055 4.660 0.018 0.000 0.377 101 W C -1.635 175.149 176.519 0.441 0.000 1.191 101 W CA -0.957 56.699 57.345 0.518 0.000 1.179 101 W CB 0.538 30.205 29.460 0.345 0.000 1.469 101 W HN 0.462 nan 8.180 nan 0.000 0.577 102 N N 0.602 119.756 118.700 0.756 0.000 2.525 102 N HA 0.696 5.446 4.740 0.017 0.000 0.270 102 N C -1.926 174.059 175.510 0.791 0.000 1.321 102 N CA -0.697 52.648 53.050 0.491 0.000 0.797 102 N CB 1.759 40.070 38.487 -0.294 0.000 1.529 102 N HN 0.737 nan 8.380 nan 0.000 0.491 103 A N -0.218 123.012 122.820 0.683 0.000 2.310 103 A HA 0.903 5.233 4.320 0.017 0.000 0.304 103 A C -0.833 177.028 177.584 0.463 0.000 1.231 103 A CA -0.181 52.235 52.037 0.632 0.000 0.799 103 A CB -0.147 19.277 19.000 0.706 0.000 1.162 103 A HN 1.209 nan 8.150 nan 0.000 0.486 104 A N 1.820 124.784 122.820 0.239 0.000 2.612 104 A HA 0.682 5.012 4.320 0.017 0.000 0.293 104 A C -1.533 176.083 177.584 0.053 0.000 1.075 104 A CA -0.573 51.595 52.037 0.220 0.000 0.680 104 A CB 0.528 19.544 19.000 0.027 0.000 1.279 104 A HN 0.676 nan 8.150 nan 0.000 0.411 105 Y N 0.573 120.886 120.300 0.022 0.000 2.326 105 Y HA 0.468 5.025 4.550 0.012 0.000 0.333 105 Y C 0.230 176.134 175.900 0.006 0.000 1.240 105 Y CA 0.824 58.899 58.100 -0.042 0.000 1.365 105 Y CB 1.023 39.434 38.460 -0.082 0.000 1.289 105 Y HN 0.659 nan 8.280 nan 0.000 0.548 106 D N 2.516 122.980 120.400 0.107 0.000 2.575 106 D HA 0.418 5.068 4.640 0.017 0.000 0.250 106 D C -1.376 174.849 176.300 -0.125 0.000 1.279 106 D CA -0.249 53.701 54.000 -0.083 0.000 0.925 106 D CB 0.609 41.335 40.800 -0.123 0.000 1.261 106 D HN 0.367 nan 8.370 nan 0.000 0.567 107 I N 3.143 123.559 120.570 -0.256 0.000 2.410 107 I HA 0.419 4.599 4.170 0.017 0.000 0.286 107 I C -0.657 175.196 176.117 -0.441 0.000 1.009 107 I CA -0.865 60.307 61.300 -0.213 0.000 1.111 107 I CB 1.285 39.285 38.000 0.000 0.000 1.262 107 I HN 0.184 nan 8.210 nan 0.000 0.443 108 W N 6.074 127.139 121.300 -0.391 0.000 2.417 108 W HA 0.610 5.279 4.660 0.015 0.000 0.317 108 W C -0.661 175.501 176.519 -0.596 0.000 1.121 108 W CA -0.267 56.701 57.345 -0.629 0.000 1.208 108 W CB 1.015 29.599 29.460 -1.460 0.000 1.253 108 W HN 0.158 nan 8.180 nan 0.000 0.533 109 F N 1.744 121.774 119.950 0.133 0.000 2.599 109 F HA 0.671 5.208 4.527 0.017 0.000 0.311 109 F C 0.228 176.192 175.800 0.274 0.000 1.076 109 F CA -1.013 57.166 58.000 0.298 0.000 0.937 109 F CB 2.101 41.319 39.000 0.364 0.000 1.282 109 F HN 0.221 nan 8.300 nan 0.000 0.460 110 S N 0.563 116.542 115.700 0.464 0.000 2.567 110 S HA 0.505 4.985 4.470 0.017 0.000 0.270 110 S C -2.907 171.707 174.600 0.023 0.000 1.152 110 S CA -1.223 57.018 58.200 0.068 0.000 0.835 110 S CB 2.030 65.329 63.200 0.166 0.000 1.115 110 S HN 0.190 nan 8.310 nan 0.000 0.459 111 P HA 0.071 nan 4.420 nan 0.000 0.221 111 P C 0.594 178.038 177.300 0.240 0.000 1.150 111 P CA 0.997 64.106 63.100 0.016 0.000 0.800 111 P CB -0.176 31.487 31.700 -0.062 0.000 0.787 112 V N -4.518 115.457 119.914 0.102 0.000 2.975 112 V HA 0.416 4.546 4.120 0.017 0.000 0.318 112 V C 1.407 177.421 176.094 -0.134 0.000 1.077 112 V CA -0.192 62.095 62.300 -0.023 0.000 1.000 112 V CB 0.850 32.630 31.823 -0.073 0.000 1.066 112 V HN -0.055 nan 8.190 nan 0.000 0.452 113 T N -1.403 112.945 114.554 -0.343 0.000 3.043 113 T HA 0.020 4.380 4.350 0.017 0.000 0.263 113 T C 0.862 175.510 174.700 -0.086 0.000 1.094 113 T CA 0.675 62.572 62.100 -0.339 0.000 1.127 113 T CB -0.485 68.116 68.868 -0.445 0.000 0.905 113 T HN 0.718 nan 8.240 nan 0.000 0.490 114 N N 2.193 120.796 118.700 -0.162 0.000 2.422 114 N HA 0.128 4.877 4.740 0.017 0.000 0.264 114 N C 0.486 175.751 175.510 -0.408 0.000 1.063 114 N CA 0.169 53.084 53.050 -0.226 0.000 0.959 114 N CB 1.416 39.782 38.487 -0.202 0.000 1.087 114 N HN 0.410 nan 8.380 nan 0.000 0.483 115 S N 1.249 116.628 115.700 -0.536 0.000 2.578 115 S HA 0.159 4.639 4.470 0.017 0.000 0.231 115 S C 1.629 175.708 174.600 -0.869 0.000 0.994 115 S CA -0.058 57.563 58.200 -0.964 0.000 0.956 115 S CB 0.230 62.751 63.200 -1.131 0.000 0.870 115 S HN 0.533 nan 8.310 nan 0.000 0.494 116 G N 2.494 110.985 108.800 -0.514 0.000 2.485 116 G HA2 -0.254 3.716 3.960 0.017 0.000 0.221 116 G HA3 -0.254 3.716 3.960 0.017 0.000 0.221 116 G C 1.138 175.814 174.900 -0.373 0.000 1.115 116 G CA 0.975 45.857 45.100 -0.362 0.000 0.751 116 G HN 0.619 nan 8.290 nan 0.000 0.567 117 N N -0.436 117.970 118.700 -0.489 0.000 2.275 117 N HA 0.394 5.144 4.740 0.017 0.000 0.236 117 N C 0.737 175.862 175.510 -0.641 0.000 1.154 117 N CA 0.986 53.799 53.050 -0.395 0.000 0.866 117 N CB 0.444 38.773 38.487 -0.264 0.000 1.093 117 N HN 0.524 nan 8.380 nan 0.000 0.515 118 G N 0.244 108.219 108.800 -1.374 0.000 2.472 118 G HA2 -0.211 3.759 3.960 0.017 0.000 0.205 118 G HA3 -0.211 3.759 3.960 0.017 0.000 0.205 118 G C -0.895 172.843 174.900 -1.937 0.000 1.270 118 G CA -0.331 43.583 45.100 -1.977 0.000 0.974 118 G HN 0.185 nan 8.290 nan 0.000 0.542 119 Y N 0.562 120.272 120.300 -0.983 0.000 2.666 119 Y HA 0.629 5.189 4.550 0.017 0.000 0.264 119 Y C 1.191 176.939 175.900 -0.252 0.000 1.054 119 Y CA 0.083 57.815 58.100 -0.614 0.000 1.121 119 Y CB 0.838 38.952 38.460 -0.577 0.000 1.190 119 Y HN 0.658 nan 8.280 nan 0.000 0.587 120 S N 0.848 116.496 115.700 -0.088 0.000 2.563 120 S HA 0.315 4.795 4.470 0.017 0.000 0.294 120 S C 1.440 176.083 174.600 0.072 0.000 1.279 120 S CA 1.370 59.648 58.200 0.130 0.000 1.069 120 S CB 0.146 63.380 63.200 0.056 0.000 0.828 120 S HN 1.134 nan 8.310 nan 0.000 0.497 121 G N 3.086 111.983 108.800 0.161 0.000 2.162 121 G HA2 -0.185 3.784 3.960 0.017 0.000 0.260 121 G HA3 -0.185 3.784 3.960 0.017 0.000 0.260 121 G C 0.579 175.318 174.900 -0.268 0.000 0.976 121 G CA 0.443 45.562 45.100 0.031 0.000 0.655 121 G HN 1.232 nan 8.290 nan 0.000 0.533 122 G N -0.629 108.082 108.800 -0.148 0.000 3.134 122 G HA2 0.945 4.915 3.960 0.017 0.000 0.158 122 G HA3 0.945 4.915 3.960 0.017 0.000 0.158 122 G C -0.012 174.949 174.900 0.101 0.000 1.334 122 G CA 0.632 45.462 45.100 -0.450 0.000 1.001 122 G HN 1.710 nan 8.290 nan 0.000 0.600 123 A N -1.193 121.870 122.820 0.407 0.000 2.606 123 A HA 0.725 5.055 4.320 0.017 0.000 0.293 123 A C -1.303 176.551 177.584 0.451 0.000 1.082 123 A CA -0.427 51.955 52.037 0.575 0.000 0.685 123 A CB 1.830 21.160 19.000 0.550 0.000 1.284 123 A HN 0.535 nan 8.150 nan 0.000 0.408 124 E N 1.423 121.822 120.200 0.332 0.000 2.220 124 E HA 0.506 4.866 4.350 0.017 0.000 0.256 124 E C -1.925 174.632 176.600 -0.072 0.000 0.881 124 E CA -0.366 55.929 56.400 -0.175 0.000 0.766 124 E CB 1.239 30.755 29.700 -0.306 0.000 1.187 124 E HN 0.640 nan 8.360 nan 0.000 0.419 125 L N 6.158 127.372 121.223 -0.015 0.000 2.280 125 L HA 0.498 4.848 4.340 0.017 0.000 0.287 125 L C -0.772 176.100 176.870 0.004 0.000 1.023 125 L CA -0.409 54.470 54.840 0.066 0.000 0.819 125 L CB 0.768 42.987 42.059 0.267 0.000 1.212 125 L HN 0.619 nan 8.230 nan 0.000 0.420 126 M N 5.846 125.451 119.600 0.009 0.000 2.472 126 M HA 0.500 4.990 4.480 0.017 0.000 0.331 126 M C -0.920 175.547 176.300 0.279 0.000 1.170 126 M CA -0.555 54.836 55.300 0.153 0.000 1.009 126 M CB 2.360 35.129 32.600 0.282 0.000 1.672 126 M HN 0.455 nan 8.290 nan 0.000 0.453 127 I N 1.661 122.432 120.570 0.335 0.000 2.493 127 I HA 0.241 4.421 4.170 0.017 0.000 0.279 127 I C -1.528 174.973 176.117 0.640 0.000 1.045 127 I CA -0.489 60.984 61.300 0.287 0.000 1.106 127 I CB 1.135 38.976 38.000 -0.264 0.000 1.216 127 I HN 0.607 nan 8.210 nan 0.000 0.459 128 W N 6.837 128.401 121.300 0.439 0.000 2.345 128 W HA 0.363 5.034 4.660 0.017 0.000 0.308 128 W C 0.722 177.704 176.519 0.773 0.000 1.273 128 W CA -0.445 57.243 57.345 0.570 0.000 1.243 128 W CB 0.494 30.212 29.460 0.429 0.000 1.260 128 W HN 0.461 nan 8.180 nan 0.000 0.509 129 L N 2.386 124.125 121.223 0.860 0.000 2.537 129 L HA 0.255 4.605 4.340 0.017 0.000 0.224 129 L C 0.526 177.604 176.870 0.346 0.000 1.065 129 L CA 0.439 55.669 54.840 0.651 0.000 0.860 129 L CB 0.011 42.419 42.059 0.581 0.000 1.086 129 L HN 0.400 nan 8.230 nan 0.000 0.482 130 N N -1.443 117.482 118.700 0.375 0.000 2.823 130 N HA 0.449 5.199 4.740 0.017 0.000 0.251 130 N C -1.997 173.640 175.510 0.212 0.000 1.392 130 N CA -0.680 52.308 53.050 -0.104 0.000 0.864 130 N CB 2.009 40.554 38.487 0.096 0.000 1.481 130 N HN 0.062 nan 8.380 nan 0.000 0.508 131 W N 0.375 121.649 121.300 -0.044 0.000 2.882 131 W HA 0.615 5.287 4.660 0.019 0.000 0.382 131 W C -2.031 173.941 176.519 -0.912 0.000 1.143 131 W CA -0.617 56.397 57.345 -0.551 0.000 1.155 131 W CB 0.542 29.917 29.460 -0.141 0.000 1.466 131 W HN 0.624 nan 8.180 nan 0.000 0.570 132 N N -1.213 117.008 118.700 -0.800 0.000 2.935 132 N HA 0.449 5.199 4.740 0.017 0.000 0.248 132 N C 0.055 175.352 175.510 -0.355 0.000 1.276 132 N CA 0.423 53.148 53.050 -0.541 0.000 0.906 132 N CB 1.678 39.792 38.487 -0.621 0.000 1.564 132 N HN 1.794 nan 8.380 nan 0.000 0.500 133 G N 0.529 109.248 108.800 -0.135 0.000 2.141 133 G HA2 0.101 4.071 3.960 0.017 0.000 0.231 133 G HA3 0.101 4.071 3.960 0.017 0.000 0.231 133 G C 0.937 175.776 174.900 -0.101 0.000 0.984 133 G CA 0.842 45.888 45.100 -0.090 0.000 0.660 133 G HN 1.895 nan 8.290 nan 0.000 0.525 134 G N -1.857 106.898 108.800 -0.075 0.000 2.162 134 G HA2 0.045 4.015 3.960 0.017 0.000 0.260 134 G HA3 0.045 4.015 3.960 0.017 0.000 0.260 134 G C 1.250 176.030 174.900 -0.199 0.000 0.976 134 G CA 1.484 46.527 45.100 -0.095 0.000 0.655 134 G HN 2.326 nan 8.290 nan 0.000 0.533 135 V N -1.585 118.156 119.914 -0.289 0.000 2.901 135 V HA 0.644 4.774 4.120 0.017 0.000 0.307 135 V C 0.715 176.635 176.094 -0.289 0.000 1.084 135 V CA -0.087 61.925 62.300 -0.481 0.000 1.184 135 V CB 0.928 32.276 31.823 -0.792 0.000 0.941 135 V HN 0.321 nan 8.190 nan 0.000 0.493 136 M N 3.244 122.666 119.600 -0.298 0.000 2.619 136 M HA 0.618 5.108 4.480 0.017 0.000 0.297 136 M C -2.631 173.396 176.300 -0.455 0.000 1.229 136 M CA -2.069 52.954 55.300 -0.461 0.000 0.860 136 M CB 1.365 33.707 32.600 -0.431 0.000 1.741 136 M HN 0.491 nan 8.290 nan 0.000 0.462 137 P HA 0.309 nan 4.420 nan 0.000 0.274 137 P C 0.026 177.185 177.300 -0.235 0.000 1.260 137 P CA -0.207 62.368 63.100 -0.875 0.000 0.793 137 P CB 0.349 31.067 31.700 -1.636 0.000 1.048 138 G N -1.432 107.415 108.800 0.078 0.000 2.504 138 G HA2 0.491 4.461 3.960 0.017 0.000 0.288 138 G HA3 0.491 4.461 3.960 0.017 0.000 0.288 138 G C 0.294 175.267 174.900 0.122 0.000 1.182 138 G CA 0.008 45.118 45.100 0.017 0.000 0.894 138 G HN 0.795 nan 8.290 nan 0.000 0.521 139 G N -0.346 108.501 108.800 0.078 0.000 2.547 139 G HA2 0.181 4.151 3.960 0.017 0.000 0.271 139 G HA3 0.181 4.151 3.960 0.017 0.000 0.271 139 G C 0.368 175.387 174.900 0.198 0.000 1.209 139 G CA 1.030 46.140 45.100 0.016 0.000 0.959 139 G HN 2.305 nan 8.290 nan 0.000 0.563 140 S N -1.210 114.526 115.700 0.060 0.000 2.595 140 S HA 0.707 5.187 4.470 0.017 0.000 0.281 140 S C -0.348 173.933 174.600 -0.532 0.000 1.117 140 S CA 0.141 58.234 58.200 -0.179 0.000 0.873 140 S CB 2.310 65.416 63.200 -0.158 0.000 1.108 140 S HN 1.149 nan 8.310 nan 0.000 0.477 141 R N 1.053 120.828 120.500 -1.209 0.000 2.370 141 R HA 0.379 4.729 4.340 0.017 0.000 0.309 141 R C 0.825 176.810 176.300 -0.526 0.000 1.059 141 R CA 0.023 55.392 56.100 -1.218 0.000 0.981 141 R CB 0.395 29.855 30.300 -1.401 0.000 0.972 141 R HN 0.758 nan 8.270 nan 0.000 0.437 142 V N 1.151 120.870 119.914 -0.326 0.000 3.643 142 V HA 0.549 4.679 4.120 0.017 0.000 0.280 142 V C 0.367 176.386 176.094 -0.125 0.000 1.351 142 V CA 0.655 62.861 62.300 -0.156 0.000 1.073 142 V CB -0.182 31.624 31.823 -0.028 0.000 0.863 142 V HN 0.782 nan 8.190 nan 0.000 0.436 143 A N -0.748 121.985 122.820 -0.145 0.000 2.456 143 A HA 0.716 5.046 4.320 0.017 0.000 0.294 143 A C -0.645 176.911 177.584 -0.046 0.000 1.057 143 A CA 0.016 52.005 52.037 -0.080 0.000 0.623 143 A CB 0.762 19.735 19.000 -0.044 0.000 1.338 143 A HN 0.197 nan 8.150 nan 0.000 0.464 144 T N 0.335 114.894 114.554 0.008 0.000 3.011 144 T HA 0.599 4.959 4.350 0.017 0.000 0.303 144 T C -1.422 173.335 174.700 0.095 0.000 0.997 144 T CA -0.274 61.869 62.100 0.071 0.000 1.007 144 T CB 1.198 70.094 68.868 0.047 0.000 1.017 144 T HN 1.677 nan 8.240 nan 0.000 0.443 145 V N 2.438 122.458 119.914 0.177 0.000 2.962 145 V HA 0.725 4.855 4.120 0.017 0.000 0.313 145 V C -1.213 175.013 176.094 0.220 0.000 1.099 145 V CA -0.978 61.417 62.300 0.158 0.000 0.971 145 V CB 2.342 34.249 31.823 0.140 0.000 1.028 145 V HN 0.834 nan 8.190 nan 0.000 0.430 146 E N 4.073 124.353 120.200 0.134 0.000 2.089 146 E HA 0.616 4.976 4.350 0.017 0.000 0.284 146 E C -1.378 175.287 176.600 0.108 0.000 1.023 146 E CA 0.156 56.636 56.400 0.133 0.000 0.819 146 E CB 0.554 30.291 29.700 0.062 0.000 1.076 146 E HN 0.604 nan 8.360 nan 0.000 0.396 147 L N 2.820 124.164 121.223 0.201 0.000 2.409 147 L HA 0.610 4.960 4.340 0.017 0.000 0.262 147 L C 0.193 177.086 176.870 0.037 0.000 0.992 147 L CA -1.143 53.644 54.840 -0.087 0.000 0.817 147 L CB 1.998 43.670 42.059 -0.645 0.000 1.350 147 L HN 0.670 nan 8.230 nan 0.000 0.411 148 A N 1.899 124.663 122.820 -0.094 0.000 2.715 148 A HA -0.055 4.274 4.320 0.017 0.000 0.301 148 A C 1.311 179.016 177.584 0.202 0.000 1.515 148 A CA 1.477 53.548 52.037 0.057 0.000 0.816 148 A CB -1.889 17.180 19.000 0.115 0.000 1.004 148 A HN 1.935 nan 8.150 nan 0.000 0.483 149 G N -4.085 104.810 108.800 0.159 0.000 2.175 149 G HA2 0.316 4.286 3.960 0.017 0.000 0.244 149 G HA3 0.316 4.286 3.960 0.017 0.000 0.244 149 G C 0.560 175.548 174.900 0.146 0.000 0.982 149 G CA 1.161 46.346 45.100 0.142 0.000 0.641 149 G HN 2.668 nan 8.290 nan 0.000 0.527 150 A N -1.411 121.540 122.820 0.219 0.000 2.552 150 A HA 0.940 5.270 4.320 0.017 0.000 0.288 150 A C -0.284 177.220 177.584 -0.133 0.000 1.193 150 A CA 0.388 52.413 52.037 -0.020 0.000 0.713 150 A CB 1.079 19.947 19.000 -0.221 0.000 1.305 150 A HN 0.811 nan 8.150 nan 0.000 0.424 151 T N 0.759 115.058 114.554 -0.425 0.000 2.797 151 T HA 0.585 4.945 4.350 0.017 0.000 0.279 151 T C -1.508 172.932 174.700 -0.434 0.000 0.991 151 T CA 0.228 62.185 62.100 -0.237 0.000 0.979 151 T CB 0.309 69.126 68.868 -0.086 0.000 0.943 151 T HN 0.472 nan 8.240 nan 0.000 0.444 152 W N 1.149 122.572 121.300 0.206 0.000 2.915 152 W HA 0.491 5.159 4.660 0.013 0.000 0.337 152 W C -0.088 176.567 176.519 0.227 0.000 1.102 152 W CA -1.095 56.423 57.345 0.289 0.000 1.224 152 W CB 0.782 30.524 29.460 0.470 0.000 1.416 152 W HN 0.515 nan 8.180 nan 0.000 0.503 153 E N 1.274 121.730 120.200 0.427 0.000 2.289 153 E HA 0.331 4.691 4.350 0.017 0.000 0.278 153 E C -0.763 176.002 176.600 0.277 0.000 1.032 153 E CA -0.521 56.047 56.400 0.280 0.000 0.854 153 E CB 1.361 31.277 29.700 0.360 0.000 1.046 153 E HN 0.139 nan 8.360 nan 0.000 0.409 154 V N 4.296 124.237 119.914 0.044 0.000 2.333 154 V HA 0.178 4.308 4.120 0.017 0.000 0.274 154 V C -0.808 175.190 176.094 -0.161 0.000 1.028 154 V CA -0.700 61.522 62.300 -0.130 0.000 0.851 154 V CB -0.123 31.604 31.823 -0.159 0.000 1.000 154 V HN 0.595 nan 8.190 nan 0.000 0.456 155 W N 4.622 125.763 121.300 -0.266 0.000 2.469 155 W HA 0.633 5.303 4.660 0.017 0.000 0.320 155 W C -0.520 175.901 176.519 -0.164 0.000 1.086 155 W CA -0.627 56.609 57.345 -0.181 0.000 1.211 155 W CB 1.148 30.492 29.460 -0.193 0.000 1.298 155 W HN 0.552 nan 8.180 nan 0.000 0.525 156 Y N 1.920 122.154 120.300 -0.110 0.000 2.477 156 Y HA 0.781 5.340 4.550 0.016 0.000 0.347 156 Y C -1.099 174.642 175.900 -0.264 0.000 0.981 156 Y CA -1.780 56.137 58.100 -0.306 0.000 1.033 156 Y CB 1.663 39.785 38.460 -0.564 0.000 1.245 156 Y HN 0.534 nan 8.280 nan 0.000 0.455 157 A N 4.207 126.228 122.820 -1.331 0.000 2.408 157 A HA 0.418 4.748 4.320 0.017 0.000 0.295 157 A C -1.835 174.720 177.584 -1.713 0.000 1.040 157 A CA -0.690 50.481 52.037 -1.442 0.000 0.707 157 A CB 0.978 18.973 19.000 -1.676 0.000 1.235 157 A HN 0.726 nan 8.150 nan 0.000 0.418 158 D N 3.138 122.816 120.400 -1.203 0.000 2.522 158 D HA 0.379 5.029 4.640 0.017 0.000 0.218 158 D C -0.014 176.104 176.300 -0.303 0.000 1.149 158 D CA 0.107 53.744 54.000 -0.606 0.000 0.981 158 D CB 0.084 40.767 40.800 -0.195 0.000 1.041 158 D HN 0.424 nan 8.370 nan 0.000 0.518 159 W N 0.773 121.855 121.300 -0.364 0.000 2.474 159 W HA 0.213 4.882 4.660 0.016 0.000 0.567 159 W C 1.802 178.111 176.519 -0.350 0.000 1.678 159 W CA -0.673 56.416 57.345 -0.428 0.000 1.707 159 W CB -0.822 28.201 29.460 -0.729 0.000 2.723 159 W HN 0.173 nan 8.180 nan 0.000 0.739 160 D N -0.176 120.145 120.400 -0.132 0.000 2.271 160 D HA -0.146 4.504 4.640 0.017 0.000 0.207 160 D C -0.124 176.316 176.300 0.233 0.000 0.983 160 D CA 1.190 55.221 54.000 0.051 0.000 0.878 160 D CB 0.313 41.209 40.800 0.160 0.000 0.920 160 D HN 0.236 nan 8.370 nan 0.000 0.479 161 W N -0.419 121.057 121.300 0.293 0.000 3.083 161 W HA 0.458 5.128 4.660 0.017 0.000 0.333 161 W C -1.138 175.544 176.519 0.270 0.000 1.217 161 W CA -1.253 56.252 57.345 0.267 0.000 1.170 161 W CB -0.338 29.311 29.460 0.316 0.000 1.437 161 W HN -0.369 nan 8.180 nan 0.000 0.557 162 N N 1.713 120.687 118.700 0.456 0.000 2.452 162 N HA 0.086 4.836 4.740 0.017 0.000 0.266 162 N C -1.515 174.186 175.510 0.318 0.000 1.175 162 N CA -0.349 52.892 53.050 0.318 0.000 0.945 162 N CB 0.639 39.415 38.487 0.482 0.000 1.063 162 N HN 0.514 nan 8.380 nan 0.000 0.472 163 Y N 4.326 124.488 120.300 -0.229 0.000 2.353 163 Y HA 0.461 5.021 4.550 0.017 0.000 0.340 163 Y C -1.180 174.600 175.900 -0.199 0.000 0.972 163 Y CA -0.838 57.141 58.100 -0.202 0.000 1.157 163 Y CB 0.338 38.360 38.460 -0.730 0.000 1.157 163 Y HN 0.363 nan 8.280 nan 0.000 0.495 164 I N 6.350 126.655 120.570 -0.442 0.000 2.439 164 I HA 0.639 4.819 4.170 0.017 0.000 0.285 164 I C -0.630 175.188 176.117 -0.497 0.000 1.021 164 I CA -0.639 60.444 61.300 -0.361 0.000 1.091 164 I CB 1.800 39.765 38.000 -0.058 0.000 1.242 164 I HN 0.710 nan 8.210 nan 0.000 0.439 165 A N 5.604 128.113 122.820 -0.519 0.000 2.318 165 A HA 0.785 5.114 4.320 0.017 0.000 0.317 165 A C -1.507 175.962 177.584 -0.192 0.000 1.159 165 A CA -0.433 51.407 52.037 -0.329 0.000 0.799 165 A CB 0.456 19.191 19.000 -0.442 0.000 1.194 165 A HN 0.531 nan 8.150 nan 0.000 0.479 166 Y N 1.344 121.684 120.300 0.066 0.000 2.353 166 Y HA 0.506 5.067 4.550 0.018 0.000 0.340 166 Y C 0.701 176.845 175.900 0.408 0.000 0.972 166 Y CA -0.119 58.136 58.100 0.258 0.000 1.157 166 Y CB 1.288 39.868 38.460 0.200 0.000 1.157 166 Y HN 0.730 nan 8.280 nan 0.000 0.495 167 R N 3.864 124.662 120.500 0.496 0.000 2.265 167 R HA 0.384 4.733 4.340 0.017 0.000 0.328 167 R C -0.241 176.403 176.300 0.573 0.000 0.969 167 R CA -0.848 55.498 56.100 0.409 0.000 0.832 167 R CB 0.612 30.823 30.300 -0.148 0.000 1.139 167 R HN 0.732 nan 8.270 nan 0.000 0.457 168 R N 1.631 122.536 120.500 0.674 0.000 2.585 168 R HA -0.060 4.290 4.340 0.017 0.000 0.275 168 R C 1.074 177.509 176.300 0.225 0.000 1.018 168 R CA 0.923 57.086 56.100 0.105 0.000 1.072 168 R CB 0.696 30.990 30.300 -0.009 0.000 0.953 168 R HN 0.824 nan 8.270 nan 0.000 0.419 169 T N -0.946 113.625 114.554 0.028 0.000 2.929 169 T HA -0.106 4.254 4.350 0.017 0.000 0.271 169 T C 0.825 175.625 174.700 0.166 0.000 1.085 169 T CA 1.279 63.442 62.100 0.106 0.000 1.125 169 T CB -0.227 68.657 68.868 0.028 0.000 0.874 169 T HN 0.685 nan 8.240 nan 0.000 0.494 170 T N -0.498 114.132 114.554 0.126 0.000 2.933 170 T HA 0.599 4.958 4.350 0.017 0.000 0.305 170 T C -3.419 171.317 174.700 0.059 0.000 1.092 170 T CA -2.062 60.104 62.100 0.111 0.000 1.008 170 T CB 2.654 71.540 68.868 0.030 0.000 1.102 170 T HN -0.087 nan 8.240 nan 0.000 0.469 171 P HA 0.390 nan 4.420 nan 0.000 0.272 171 P C -0.408 176.828 177.300 -0.106 0.000 1.223 171 P CA 0.084 63.022 63.100 -0.269 0.000 0.784 171 P CB 1.083 32.426 31.700 -0.596 0.000 0.923 172 T N -0.977 113.548 114.554 -0.049 0.000 2.841 172 T HA 0.471 4.831 4.350 0.017 0.000 0.296 172 T C 0.660 175.364 174.700 0.007 0.000 1.166 172 T CA -0.181 61.922 62.100 0.004 0.000 1.007 172 T CB 0.868 69.776 68.868 0.066 0.000 1.253 172 T HN 0.475 nan 8.240 nan 0.000 0.511 173 T N -0.793 113.756 114.554 -0.008 0.000 3.044 173 T HA 0.470 4.830 4.350 0.017 0.000 0.260 173 T C 0.388 175.036 174.700 -0.087 0.000 1.019 173 T CA 0.426 62.491 62.100 -0.059 0.000 0.921 173 T CB -0.305 68.518 68.868 -0.074 0.000 1.053 173 T HN 0.994 nan 8.240 nan 0.000 0.533 174 S N 0.227 115.931 115.700 0.007 0.000 2.597 174 S HA 0.645 5.125 4.470 0.017 0.000 0.274 174 S C -1.347 173.338 174.600 0.141 0.000 1.132 174 S CA -0.450 57.775 58.200 0.042 0.000 0.835 174 S CB 1.508 64.706 63.200 -0.004 0.000 1.092 174 S HN 1.034 nan 8.310 nan 0.000 0.457 175 V N -1.445 118.588 119.914 0.198 0.000 2.841 175 V HA 0.959 5.089 4.120 0.017 0.000 0.310 175 V C -0.427 175.763 176.094 0.159 0.000 1.090 175 V CA -0.432 61.988 62.300 0.200 0.000 0.930 175 V CB 1.447 33.420 31.823 0.250 0.000 1.014 175 V HN 1.245 nan 8.190 nan 0.000 0.425 176 S N 2.418 118.187 115.700 0.116 0.000 2.596 176 S HA 0.496 4.976 4.470 0.017 0.000 0.318 176 S C 0.006 174.645 174.600 0.065 0.000 1.097 176 S CA -0.098 58.151 58.200 0.083 0.000 1.080 176 S CB 0.467 63.705 63.200 0.063 0.000 0.991 176 S HN 1.131 nan 8.310 nan 0.000 0.471 177 E N 1.523 121.749 120.200 0.042 0.000 2.252 177 E HA -0.220 4.140 4.350 0.017 0.000 0.218 177 E C -0.502 176.118 176.600 0.034 0.000 1.253 177 E CA 0.184 56.596 56.400 0.020 0.000 0.705 177 E CB -1.249 28.463 29.700 0.019 0.000 1.172 177 E HN 0.566 nan 8.360 nan 0.000 0.369 178 L N 1.472 122.715 121.223 0.032 0.000 2.455 178 L HA 0.068 4.418 4.340 0.017 0.000 0.272 178 L C 0.429 177.319 176.870 0.034 0.000 1.174 178 L CA 0.412 55.284 54.840 0.054 0.000 0.869 178 L CB 0.747 42.801 42.059 -0.009 0.000 1.130 178 L HN 0.044 nan 8.230 nan 0.000 0.474 179 D N 4.719 125.176 120.400 0.094 0.000 2.455 179 D HA 0.020 4.670 4.640 0.017 0.000 0.234 179 D C 1.158 177.539 176.300 0.136 0.000 1.224 179 D CA 0.283 54.327 54.000 0.073 0.000 0.999 179 D CB 0.118 40.944 40.800 0.044 0.000 1.072 179 D HN 0.660 nan 8.370 nan 0.000 0.514 180 L N 2.428 123.687 121.223 0.060 0.000 2.191 180 L HA -0.150 4.200 4.340 0.017 0.000 0.212 180 L C 2.218 179.161 176.870 0.121 0.000 1.103 180 L CA 0.720 55.595 54.840 0.059 0.000 0.769 180 L CB -0.216 41.803 42.059 -0.067 0.000 0.908 180 L HN 0.218 nan 8.230 nan 0.000 0.438 181 K N 0.857 121.298 120.400 0.070 0.000 2.209 181 K HA -0.113 4.217 4.320 0.017 0.000 0.204 181 K C 1.989 178.590 176.600 0.003 0.000 1.048 181 K CA 1.393 57.709 56.287 0.048 0.000 0.940 181 K CB -0.261 32.255 32.500 0.027 0.000 0.729 181 K HN 0.227 nan 8.250 nan 0.000 0.451 182 A N -0.299 122.499 122.820 -0.037 0.000 1.902 182 A HA -0.086 4.244 4.320 0.017 0.000 0.217 182 A C 1.976 179.364 177.584 -0.327 0.000 1.181 182 A CA 1.468 53.388 52.037 -0.195 0.000 0.623 182 A CB -0.780 18.044 19.000 -0.294 0.000 0.818 182 A HN 0.328 nan 8.150 nan 0.000 0.443 183 F N -0.141 119.612 119.950 -0.329 0.000 2.206 183 F HA -0.012 4.525 4.527 0.016 0.000 0.298 183 F C 2.115 177.743 175.800 -0.287 0.000 1.090 183 F CA 0.951 58.627 58.000 -0.541 0.000 1.323 183 F CB -0.451 38.077 39.000 -0.787 0.000 1.028 183 F HN 0.103 nan 8.300 nan 0.000 0.492 184 I N 0.035 120.628 120.570 0.037 0.000 2.226 184 I HA -0.284 3.896 4.170 0.017 0.000 0.245 184 I C 1.944 178.033 176.117 -0.047 0.000 1.100 184 I CA 1.354 62.667 61.300 0.022 0.000 1.374 184 I CB -0.455 37.613 38.000 0.113 0.000 1.057 184 I HN 0.064 nan 8.210 nan 0.000 0.413 185 D N 0.485 120.849 120.400 -0.059 0.000 2.144 185 D HA -0.225 4.425 4.640 0.017 0.000 0.199 185 D C 1.712 177.954 176.300 -0.096 0.000 0.984 185 D CA 1.507 55.458 54.000 -0.082 0.000 0.834 185 D CB -0.398 40.353 40.800 -0.082 0.000 0.955 185 D HN 0.415 nan 8.370 nan 0.000 0.465 186 D N 0.269 120.614 120.400 -0.092 0.000 2.117 186 D HA -0.091 4.559 4.640 0.017 0.000 0.197 186 D C 1.963 178.246 176.300 -0.029 0.000 0.987 186 D CA 1.528 55.494 54.000 -0.058 0.000 0.829 186 D CB 0.067 40.850 40.800 -0.028 0.000 0.961 186 D HN 0.085 nan 8.370 nan 0.000 0.460 187 A N -0.250 122.595 122.820 0.043 0.000 1.969 187 A HA -0.053 4.277 4.320 0.017 0.000 0.218 187 A C 2.371 179.875 177.584 -0.134 0.000 1.169 187 A CA 1.152 53.218 52.037 0.049 0.000 0.635 187 A CB -0.542 18.532 19.000 0.124 0.000 0.810 187 A HN 0.244 nan 8.150 nan 0.000 0.445 188 V N -0.299 119.519 119.914 -0.160 0.000 2.379 188 V HA -0.182 3.948 4.120 0.017 0.000 0.245 188 V C 3.013 178.967 176.094 -0.234 0.000 1.044 188 V CA 1.710 63.881 62.300 -0.215 0.000 1.036 188 V CB -1.080 30.633 31.823 -0.185 0.000 0.664 188 V HN 0.582 nan 8.190 nan 0.000 0.453 189 A N 0.066 122.763 122.820 -0.205 0.000 1.972 189 A HA -0.200 4.130 4.320 0.017 0.000 0.219 189 A C 2.283 179.689 177.584 -0.296 0.000 1.169 189 A CA 1.549 53.461 52.037 -0.209 0.000 0.635 189 A CB -0.448 18.454 19.000 -0.162 0.000 0.810 189 A HN 0.533 nan 8.150 nan 0.000 0.446 190 R N -1.402 118.840 120.500 -0.429 0.000 2.313 190 R HA 0.188 4.538 4.340 0.017 0.000 0.199 190 R C 1.197 176.995 176.300 -0.836 0.000 0.958 190 R CA 0.499 56.148 56.100 -0.752 0.000 1.047 190 R CB -0.120 29.444 30.300 -1.226 0.000 0.955 190 R HN 0.666 nan 8.270 nan 0.000 0.481 191 G N 0.338 108.833 108.800 -0.507 0.000 2.176 191 G HA2 -0.306 3.664 3.960 0.017 0.000 0.252 191 G HA3 -0.306 3.664 3.960 0.017 0.000 0.252 191 G C 0.336 175.116 174.900 -0.201 0.000 1.024 191 G CA 0.163 45.060 45.100 -0.339 0.000 0.755 191 G HN 0.534 nan 8.290 nan 0.000 0.507 192 Y N -0.851 119.301 120.300 -0.248 0.000 2.497 192 Y HA 0.493 5.053 4.550 0.016 0.000 0.265 192 Y C 1.444 177.259 175.900 -0.141 0.000 1.111 192 Y CA -0.188 57.809 58.100 -0.172 0.000 1.288 192 Y CB 0.717 39.072 38.460 -0.174 0.000 1.082 192 Y HN 0.279 nan 8.280 nan 0.000 0.536 193 I N 0.789 121.236 120.570 -0.205 0.000 2.571 193 I HA 0.264 4.444 4.170 0.017 0.000 0.289 193 I C -0.758 174.919 176.117 -0.733 0.000 1.115 193 I CA -0.833 60.183 61.300 -0.474 0.000 1.045 193 I CB 2.122 39.903 38.000 -0.364 0.000 1.238 193 I HN -0.086 nan 8.210 nan 0.000 0.424 194 R N 5.929 125.585 120.500 -1.407 0.000 2.357 194 R HA 0.290 4.640 4.340 0.017 0.000 0.296 194 R C -1.824 174.138 176.300 -0.563 0.000 1.052 194 R CA -1.529 53.957 56.100 -1.024 0.000 0.988 194 R CB 1.018 30.513 30.300 -1.341 0.000 1.025 194 R HN 0.267 nan 8.270 nan 0.000 0.469 195 P HA -0.153 nan 4.420 nan 0.000 0.218 195 P C 0.274 177.506 177.300 -0.113 0.000 1.148 195 P CA 1.204 64.203 63.100 -0.169 0.000 0.822 195 P CB 0.357 31.973 31.700 -0.139 0.000 0.784 196 E N -2.274 117.860 120.200 -0.110 0.000 2.274 196 E HA -0.080 4.280 4.350 0.017 0.000 0.194 196 E C 0.428 177.076 176.600 0.081 0.000 0.996 196 E CA 0.368 56.754 56.400 -0.023 0.000 0.840 196 E CB -0.563 29.167 29.700 0.051 0.000 0.772 196 E HN 0.284 nan 8.360 nan 0.000 0.491 197 W N 0.349 121.631 121.300 -0.029 0.000 2.079 197 W HA 0.123 4.793 4.660 0.016 0.000 0.354 197 W C 0.118 176.627 176.519 -0.016 0.000 1.302 197 W CA -0.676 56.717 57.345 0.081 0.000 1.281 197 W CB -0.452 29.122 29.460 0.190 0.000 1.165 197 W HN -0.030 nan 8.180 nan 0.000 0.603 198 Y N 1.361 121.858 120.300 0.328 0.000 2.361 198 Y HA 0.344 4.904 4.550 0.016 0.000 0.332 198 Y C 0.243 176.152 175.900 0.016 0.000 1.101 198 Y CA -1.135 57.003 58.100 0.064 0.000 1.137 198 Y CB 0.947 39.263 38.460 -0.239 0.000 1.207 198 Y HN 0.052 nan 8.280 nan 0.000 0.463 199 L N 3.949 125.213 121.223 0.068 0.000 2.281 199 L HA 0.285 4.635 4.340 0.017 0.000 0.285 199 L C 0.335 177.068 176.870 -0.229 0.000 1.074 199 L CA 0.316 55.025 54.840 -0.218 0.000 0.817 199 L CB 0.102 42.100 42.059 -0.103 0.000 1.168 199 L HN 0.724 nan 8.230 nan 0.000 0.434 200 H N 4.506 123.504 119.070 -0.120 0.000 2.439 200 H HA 0.524 5.089 4.556 0.016 0.000 0.299 200 H C 0.050 175.378 175.328 0.000 0.000 1.033 200 H CA 0.686 56.730 56.048 -0.006 0.000 1.348 200 H CB 0.776 30.595 29.762 0.095 0.000 1.449 200 H HN 0.661 nan 8.280 nan 0.000 0.544 201 A N 0.577 123.453 122.820 0.095 0.000 2.604 201 A HA 0.504 4.834 4.320 0.017 0.000 0.295 201 A C -1.435 176.260 177.584 0.185 0.000 1.067 201 A CA -0.491 51.660 52.037 0.189 0.000 0.683 201 A CB 1.589 20.726 19.000 0.228 0.000 1.281 201 A HN -0.042 nan 8.150 nan 0.000 0.407 202 V N 2.387 122.511 119.914 0.349 0.000 2.378 202 V HA 0.521 4.651 4.120 0.017 0.000 0.288 202 V C -0.405 175.970 176.094 0.468 0.000 1.016 202 V CA -0.285 62.230 62.300 0.360 0.000 0.840 202 V CB 1.093 33.147 31.823 0.386 0.000 0.994 202 V HN 0.959 nan 8.190 nan 0.000 0.431 203 E N 2.585 122.974 120.200 0.316 0.000 2.369 203 E HA 0.804 5.164 4.350 0.017 0.000 0.270 203 E C -0.941 175.519 176.600 -0.232 0.000 0.909 203 E CA -0.906 55.582 56.400 0.147 0.000 0.775 203 E CB 2.847 32.696 29.700 0.250 0.000 1.270 203 E HN 0.449 nan 8.360 nan 0.000 0.445 204 T N -0.486 113.643 114.554 -0.707 0.000 2.894 204 T HA 0.715 5.075 4.350 0.017 0.000 0.309 204 T C -0.678 173.369 174.700 -1.088 0.000 1.208 204 T CA 0.220 61.596 62.100 -1.206 0.000 1.016 204 T CB 1.746 69.141 68.868 -2.454 0.000 1.192 204 T HN 0.824 nan 8.240 nan 0.000 0.491 205 G N 1.822 110.045 108.800 -0.962 0.000 2.435 205 G HA2 0.480 4.450 3.960 0.017 0.000 0.228 205 G HA3 0.480 4.450 3.960 0.017 0.000 0.228 205 G C -2.157 172.295 174.900 -0.746 0.000 1.198 205 G CA -0.637 43.938 45.100 -0.875 0.000 0.948 205 G HN 0.631 nan 8.290 nan 0.000 0.487 206 F N 1.340 121.360 119.950 0.117 0.000 2.539 206 F HA 0.502 5.036 4.527 0.012 0.000 0.328 206 F C 0.048 176.084 175.800 0.393 0.000 1.148 206 F CA -0.697 57.493 58.000 0.316 0.000 0.940 206 F CB 2.355 41.486 39.000 0.218 0.000 1.194 206 F HN 0.215 nan 8.300 nan 0.000 0.438 207 E N 4.508 125.023 120.200 0.525 0.000 2.217 207 E HA 0.339 4.699 4.350 0.017 0.000 0.279 207 E C -0.855 175.828 176.600 0.139 0.000 1.068 207 E CA -0.245 56.279 56.400 0.207 0.000 0.882 207 E CB 1.014 30.645 29.700 -0.116 0.000 1.039 207 E HN 0.524 nan 8.360 nan 0.000 0.418 208 L N 3.584 124.809 121.223 0.002 0.000 2.296 208 L HA 0.286 4.636 4.340 0.017 0.000 0.286 208 L C 0.860 177.665 176.870 -0.107 0.000 1.023 208 L CA -0.699 54.215 54.840 0.124 0.000 0.812 208 L CB 1.148 43.309 42.059 0.170 0.000 1.223 208 L HN 0.652 nan 8.230 nan 0.000 0.421 209 W N 1.090 122.471 121.300 0.134 0.000 2.728 209 W HA 0.186 4.855 4.660 0.015 0.000 0.270 209 W C 0.724 177.300 176.519 0.095 0.000 1.150 209 W CA 0.214 57.598 57.345 0.065 0.000 1.518 209 W CB 0.904 30.410 29.460 0.077 0.000 1.069 209 W HN 0.520 nan 8.180 nan 0.000 0.590 210 E N -0.274 120.177 120.200 0.418 0.000 2.278 210 E HA 0.419 4.779 4.350 0.017 0.000 0.272 210 E C 0.264 177.039 176.600 0.291 0.000 0.890 210 E CA 0.416 56.993 56.400 0.296 0.000 0.770 210 E CB 1.551 31.389 29.700 0.229 0.000 1.212 210 E HN 0.166 nan 8.360 nan 0.000 0.415 211 G N 2.908 111.832 108.800 0.206 0.000 2.528 211 G HA2 -0.145 3.825 3.960 0.017 0.000 0.262 211 G HA3 -0.145 3.825 3.960 0.017 0.000 0.262 211 G C 0.736 175.707 174.900 0.119 0.000 1.200 211 G CA 0.388 45.563 45.100 0.125 0.000 0.951 211 G HN 1.711 nan 8.290 nan 0.000 0.566 212 G N -1.899 106.918 108.800 0.027 0.000 2.255 212 G HA2 0.349 4.319 3.960 0.017 0.000 0.196 212 G HA3 0.349 4.319 3.960 0.017 0.000 0.196 212 G C 1.004 175.741 174.900 -0.272 0.000 0.998 212 G CA 1.106 46.107 45.100 -0.165 0.000 0.656 212 G HN 2.559 nan 8.290 nan 0.000 0.490 213 A N 0.275 122.992 122.820 -0.172 0.000 2.546 213 A HA 0.599 4.929 4.320 0.017 0.000 0.243 213 A C 1.945 179.398 177.584 -0.218 0.000 1.063 213 A CA 2.357 54.289 52.037 -0.175 0.000 0.757 213 A CB -0.080 18.847 19.000 -0.120 0.000 0.991 213 A HN 2.410 nan 8.150 nan 0.000 0.503 214 G N 1.289 109.949 108.800 -0.235 0.000 2.307 214 G HA2 -0.178 3.792 3.960 0.017 0.000 0.210 214 G HA3 -0.178 3.792 3.960 0.017 0.000 0.210 214 G C 0.224 174.907 174.900 -0.362 0.000 1.005 214 G CA -0.025 44.928 45.100 -0.245 0.000 0.634 214 G HN 0.820 nan 8.290 nan 0.000 0.496 215 L N 1.066 121.950 121.223 -0.565 0.000 2.485 215 L HA 0.531 4.881 4.340 0.017 0.000 0.275 215 L C 0.926 177.397 176.870 -0.665 0.000 1.207 215 L CA 0.054 54.372 54.840 -0.870 0.000 0.855 215 L CB 0.765 41.891 42.059 -1.554 0.000 1.114 215 L HN 0.392 nan 8.230 nan 0.000 0.485 216 R N 1.502 121.690 120.500 -0.520 0.000 2.621 216 R HA 0.447 4.797 4.340 0.017 0.000 0.284 216 R C -1.214 175.002 176.300 -0.140 0.000 0.998 216 R CA -0.418 55.502 56.100 -0.299 0.000 0.895 216 R CB 2.026 32.191 30.300 -0.225 0.000 1.195 216 R HN 0.620 nan 8.270 nan 0.000 0.450 217 S N 2.469 117.981 115.700 -0.313 0.000 2.454 217 S HA 0.851 5.331 4.470 0.017 0.000 0.306 217 S C -1.234 173.252 174.600 -0.190 0.000 1.100 217 S CA -0.117 57.946 58.200 -0.227 0.000 1.087 217 S CB 1.456 64.252 63.200 -0.673 0.000 1.019 217 S HN 0.743 nan 8.310 nan 0.000 0.480 218 A N 3.314 126.092 122.820 -0.070 0.000 2.593 218 A HA 0.714 5.044 4.320 0.017 0.000 0.290 218 A C -0.618 177.052 177.584 0.144 0.000 1.126 218 A CA -0.562 51.481 52.037 0.010 0.000 0.695 218 A CB 0.610 19.571 19.000 -0.065 0.000 1.290 218 A HN 0.806 nan 8.150 nan 0.000 0.414 219 D N -1.097 119.383 120.400 0.134 0.000 2.811 219 D HA -0.181 4.468 4.640 0.017 0.000 0.231 219 D C -0.277 176.166 176.300 0.239 0.000 1.157 219 D CA 1.390 55.480 54.000 0.150 0.000 0.716 219 D CB -1.343 39.513 40.800 0.093 0.000 1.077 219 D HN 0.493 nan 8.370 nan 0.000 0.428 220 F N 1.246 121.242 119.950 0.076 0.000 2.529 220 F HA 0.311 4.844 4.527 0.010 0.000 0.365 220 F C 0.593 176.255 175.800 -0.230 0.000 1.102 220 F CA 0.024 57.984 58.000 -0.067 0.000 1.271 220 F CB 1.021 39.867 39.000 -0.256 0.000 1.120 220 F HN -0.121 nan 8.300 nan 0.000 0.579 221 S N 4.111 119.295 115.700 -0.860 0.000 2.535 221 S HA 0.776 5.256 4.470 0.017 0.000 0.272 221 S C -1.903 172.211 174.600 -0.809 0.000 1.149 221 S CA -0.610 57.185 58.200 -0.675 0.000 0.888 221 S CB 1.123 64.193 63.200 -0.217 0.000 1.110 221 S HN 0.543 nan 8.310 nan 0.000 0.463 222 V N 3.289 122.837 119.914 -0.610 0.000 2.777 222 V HA 0.736 4.866 4.120 0.017 0.000 0.306 222 V C -0.467 175.248 176.094 -0.633 0.000 1.112 222 V CA -0.640 61.310 62.300 -0.582 0.000 0.917 222 V CB 1.946 33.400 31.823 -0.615 0.000 1.018 222 V HN 1.036 nan 8.190 nan 0.000 0.426 223 T N 0.855 115.177 114.554 -0.386 0.000 2.900 223 T HA 0.867 5.227 4.350 0.017 0.000 0.295 223 T C -1.128 173.511 174.700 -0.100 0.000 1.044 223 T CA -0.838 61.105 62.100 -0.263 0.000 0.995 223 T CB 2.018 70.809 68.868 -0.129 0.000 1.072 223 T HN 0.410 nan 8.240 nan 0.000 0.473 224 V N 2.080 122.007 119.914 0.021 0.000 2.577 224 V HA 0.649 4.779 4.120 0.017 0.000 0.303 224 V C -0.911 175.234 176.094 0.085 0.000 1.042 224 V CA -0.676 61.685 62.300 0.101 0.000 0.872 224 V CB 1.861 33.821 31.823 0.229 0.000 0.998 224 V HN 1.009 nan 8.190 nan 0.000 0.423 225 Q N 4.369 124.205 119.800 0.060 0.000 2.333 225 Q HA 0.495 4.845 4.340 0.017 0.000 0.268 225 Q C -0.406 175.624 176.000 0.049 0.000 1.007 225 Q CA -0.611 55.221 55.803 0.049 0.000 0.810 225 Q CB 1.534 30.290 28.738 0.030 0.000 1.264 225 Q HN 0.791 nan 8.270 nan 0.000 0.452 226 K N 2.912 123.341 120.400 0.049 0.000 2.107 226 K HA 0.394 4.724 4.320 0.017 0.000 0.251 226 K C -0.335 176.283 176.600 0.029 0.000 1.012 226 K CA -0.748 55.564 56.287 0.042 0.000 0.920 226 K CB 0.819 33.346 32.500 0.045 0.000 1.033 226 K HN 0.511 nan 8.250 nan 0.000 0.478 227 L N 0.000 121.236 121.223 0.022 0.000 2.949 227 L HA 0.000 4.350 4.340 0.017 0.000 0.249 227 L CA 0.000 54.849 54.840 0.015 0.000 0.813 227 L CB 0.000 42.064 42.059 0.008 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502