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 2gv8_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPTIRKIAII GAGPSGLVTA KALLAEKAFD QVTLFERRGS PGGVWNYTST DATA SEQUENCE LSNKLPVPST NPILTTEPIV GPAALPVYPS PLYRDLQTNT PIELXGYCDQ DATA SEQUENCE SFKPQTLQFP HRHTIQEYQR IYAQPLLPFI KLATDVLDIE KKDGSWVVTY DATA SEQUENCE KGTKAGSPIS KDIFDAVSIC NGHYEVPYIP NIKGLDEYAK AVPGSVLHSS DATA SEQUENCE LFREPELFVG ESVLVVGGAS SANDLVRHLT PVAKHPIYQS LLGGGDIQNE DATA SEQUENCE SLQQVPEITK FDPTTREIYL KGGKVLSNID RVIYCTGYLY SVPFPSLAKL DATA SEQUENCE KSPETKLIDD GSHVHNVYQH IFYIPDPTLA FVGLALHVVP FPTSQAQAAF DATA SEQUENCE LARVWSGRLK LPSKEEQLKW QDELXFSLSG ANNXYHSLDY PKDATYINKL DATA SEQUENCE HDWCKQATPV LEEEFPSPYW GEKERSIREN XWSIRAKFFG IE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.875 176.870 0.008 0.000 1.165 3 L CA 0.000 54.840 54.840 0.000 0.000 0.813 3 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 4 P HA -0.297 nan 4.420 nan 0.000 0.233 4 P C 0.283 177.608 177.300 0.042 0.000 0.738 4 P CA 2.158 65.278 63.100 0.033 0.000 1.103 4 P CB -0.526 31.188 31.700 0.022 0.000 0.675 5 T N 1.206 115.778 114.554 0.031 0.000 2.825 5 T HA 0.221 4.891 4.350 0.534 0.000 0.270 5 T C 0.671 175.404 174.700 0.056 0.000 0.919 5 T CA 0.321 62.445 62.100 0.040 0.000 1.159 5 T CB -1.024 67.856 68.868 0.021 0.000 0.889 5 T HN 0.028 nan 8.240 nan 0.000 0.565 6 I N 4.119 124.754 120.570 0.109 0.000 2.365 6 I HA 0.353 4.843 4.170 0.534 0.000 0.291 6 I C 1.232 177.513 176.117 0.273 0.000 1.004 6 I CA -0.608 60.767 61.300 0.125 0.000 1.311 6 I CB 1.272 39.305 38.000 0.055 0.000 1.401 6 I HN 0.434 nan 8.210 nan 0.000 0.491 7 R N 3.855 124.468 120.500 0.188 0.000 2.444 7 R HA 0.270 4.930 4.340 0.534 0.000 0.201 7 R C -0.173 176.244 176.300 0.196 0.000 0.861 7 R CA 0.279 56.512 56.100 0.223 0.000 1.034 7 R CB 0.273 30.636 30.300 0.106 0.000 1.347 7 R HN 0.460 nan 8.270 nan 0.000 0.659 8 K N 1.393 121.860 120.400 0.112 0.000 2.394 8 K HA 0.523 5.163 4.320 0.534 0.000 0.260 8 K C -0.609 176.112 176.600 0.201 0.000 0.967 8 K CA -0.234 56.142 56.287 0.147 0.000 0.855 8 K CB 2.235 34.767 32.500 0.054 0.000 1.101 8 K HN -0.107 nan 8.250 nan 0.000 0.433 9 I N 2.092 122.738 120.570 0.127 0.000 2.474 9 I HA 0.428 4.918 4.170 0.534 0.000 0.294 9 I C -0.316 175.687 176.117 -0.191 0.000 1.005 9 I CA -0.933 60.307 61.300 -0.101 0.000 1.113 9 I CB 2.003 39.803 38.000 -0.333 0.000 1.289 9 I HN 0.582 nan 8.210 nan 0.000 0.436 10 A N 7.457 129.916 122.820 -0.603 0.000 2.304 10 A HA 0.810 5.451 4.320 0.534 0.000 0.323 10 A C -0.637 176.696 177.584 -0.417 0.000 1.195 10 A CA -0.451 51.077 52.037 -0.848 0.000 0.826 10 A CB 0.617 18.643 19.000 -1.623 0.000 1.184 10 A HN 0.680 nan 8.150 nan 0.000 0.496 11 I N 3.933 124.375 120.570 -0.213 0.000 2.382 11 I HA 0.242 4.733 4.170 0.534 0.000 0.286 11 I C -0.717 175.350 176.117 -0.083 0.000 1.002 11 I CA -0.579 60.630 61.300 -0.151 0.000 1.135 11 I CB 1.498 39.432 38.000 -0.110 0.000 1.288 11 I HN 0.430 nan 8.210 nan 0.000 0.448 12 I N 5.821 126.291 120.570 -0.167 0.000 2.291 12 I HA 0.494 4.984 4.170 0.534 0.000 0.292 12 I C 0.742 176.834 176.117 -0.043 0.000 1.064 12 I CA -0.110 61.114 61.300 -0.127 0.000 1.269 12 I CB -0.238 37.606 38.000 -0.260 0.000 1.418 12 I HN 0.816 nan 8.210 nan 0.000 0.485 13 G N 4.694 113.498 108.800 0.008 0.000 3.055 13 G HA2 0.188 4.469 3.960 0.534 0.000 0.685 13 G HA3 0.188 4.469 3.960 0.534 0.000 0.685 13 G C -0.379 174.528 174.900 0.012 0.000 1.212 13 G CA -0.391 44.715 45.100 0.010 0.000 0.822 13 G HN 0.923 nan 8.290 nan 0.000 0.610 14 A N 1.350 124.182 122.820 0.021 0.000 2.793 14 A HA 0.795 5.436 4.320 0.534 0.000 0.301 14 A C 1.247 178.869 177.584 0.065 0.000 1.172 14 A CA 1.084 53.140 52.037 0.031 0.000 0.973 14 A CB -0.158 18.855 19.000 0.021 0.000 1.164 14 A HN 2.104 nan 8.150 nan 0.000 0.542 15 G N -0.293 108.551 108.800 0.073 0.000 2.532 15 G HA2 0.462 4.743 3.960 0.534 0.000 0.291 15 G HA3 0.462 4.743 3.960 0.534 0.000 0.291 15 G C -1.469 173.502 174.900 0.119 0.000 1.349 15 G CA -1.303 43.866 45.100 0.115 0.000 1.038 15 G HN 0.063 nan 8.290 nan 0.000 0.518 16 P HA -0.107 nan 4.420 nan 0.000 0.217 16 P C 2.123 179.494 177.300 0.119 0.000 1.151 16 P CA 1.751 64.867 63.100 0.026 0.000 0.849 16 P CB 0.216 31.824 31.700 -0.153 0.000 0.787 17 S N -0.980 114.799 115.700 0.131 0.000 2.357 17 S HA -0.041 4.749 4.470 0.534 0.000 0.221 17 S C 2.202 176.844 174.600 0.069 0.000 1.031 17 S CA 1.424 59.697 58.200 0.122 0.000 0.982 17 S CB -1.386 61.881 63.200 0.112 0.000 0.853 17 S HN 0.250 nan 8.310 nan 0.000 0.458 18 G N 1.792 110.620 108.800 0.047 0.000 2.418 18 G HA2 -0.129 4.151 3.960 0.534 0.000 0.217 18 G HA3 -0.129 4.151 3.960 0.534 0.000 0.217 18 G C 1.344 176.245 174.900 0.002 0.000 1.158 18 G CA 0.593 45.697 45.100 0.005 0.000 0.771 18 G HN 0.406 nan 8.290 nan 0.000 0.545 19 L N -0.055 121.200 121.223 0.054 0.000 2.017 19 L HA -0.050 4.611 4.340 0.534 0.000 0.208 19 L C 2.849 179.762 176.870 0.073 0.000 1.073 19 L CA 0.736 55.620 54.840 0.074 0.000 0.745 19 L CB -0.605 41.579 42.059 0.208 0.000 0.894 19 L HN 0.169 nan 8.230 nan 0.000 0.432 20 V N -0.698 119.280 119.914 0.107 0.000 2.515 20 V HA -0.235 4.206 4.120 0.534 0.000 0.250 20 V C 2.427 178.489 176.094 -0.053 0.000 1.058 20 V CA 2.303 64.634 62.300 0.052 0.000 1.064 20 V CB -0.091 31.741 31.823 0.015 0.000 0.675 20 V HN 0.497 nan 8.190 nan 0.000 0.461 21 T N 0.528 115.042 114.554 -0.067 0.000 2.746 21 T HA -0.106 4.564 4.350 0.534 0.000 0.267 21 T C 2.008 176.580 174.700 -0.214 0.000 1.039 21 T CA 1.626 63.638 62.100 -0.147 0.000 1.142 21 T CB -0.479 68.318 68.868 -0.118 0.000 0.866 21 T HN 0.667 nan 8.240 nan 0.000 0.444 22 A N 2.006 124.716 122.820 -0.184 0.000 1.865 22 A HA -0.154 4.487 4.320 0.534 0.000 0.217 22 A C 2.253 179.653 177.584 -0.306 0.000 1.191 22 A CA 1.585 53.480 52.037 -0.236 0.000 0.623 22 A CB -0.451 18.420 19.000 -0.214 0.000 0.826 22 A HN 0.440 nan 8.150 nan 0.000 0.444 23 K N -0.358 119.865 120.400 -0.296 0.000 2.103 23 K HA -0.100 4.541 4.320 0.534 0.000 0.207 23 K C 2.274 178.553 176.600 -0.536 0.000 1.048 23 K CA 1.155 57.261 56.287 -0.301 0.000 0.930 23 K CB -0.336 32.085 32.500 -0.131 0.000 0.716 23 K HN 0.465 nan 8.250 nan 0.000 0.444 24 A N 1.517 123.764 122.820 -0.955 0.000 1.898 24 A HA -0.087 4.553 4.320 0.534 0.000 0.216 24 A C 2.164 179.440 177.584 -0.514 0.000 1.181 24 A CA 1.022 52.208 52.037 -1.418 0.000 0.620 24 A CB -0.510 17.743 19.000 -1.245 0.000 0.819 24 A HN 0.122 nan 8.150 nan 0.000 0.442 25 L N -0.678 120.370 121.223 -0.291 0.000 2.017 25 L HA -0.161 4.500 4.340 0.534 0.000 0.208 25 L C 2.511 179.450 176.870 0.115 0.000 1.073 25 L CA 1.146 55.987 54.840 0.002 0.000 0.745 25 L CB -0.561 41.424 42.059 -0.124 0.000 0.894 25 L HN 0.351 nan 8.230 nan 0.000 0.432 26 L N -0.353 120.820 121.223 -0.085 0.000 2.191 26 L HA -0.168 4.492 4.340 0.534 0.000 0.212 26 L C 2.688 179.524 176.870 -0.056 0.000 1.103 26 L CA 0.887 55.671 54.840 -0.093 0.000 0.769 26 L CB -0.640 41.253 42.059 -0.277 0.000 0.908 26 L HN 0.241 nan 8.230 nan 0.000 0.438 27 A N -0.813 121.963 122.820 -0.073 0.000 2.119 27 A HA -0.113 4.528 4.320 0.534 0.000 0.217 27 A C 2.095 179.681 177.584 0.003 0.000 1.153 27 A CA 0.918 52.951 52.037 -0.006 0.000 0.692 27 A CB -0.193 18.848 19.000 0.068 0.000 0.799 27 A HN 0.282 nan 8.150 nan 0.000 0.458 28 E N 0.132 120.327 120.200 -0.009 0.000 2.358 28 E HA -0.070 4.601 4.350 0.534 0.000 0.195 28 E C -0.046 176.474 176.600 -0.135 0.000 1.010 28 E CA 0.313 56.678 56.400 -0.059 0.000 0.856 28 E CB -0.059 29.593 29.700 -0.080 0.000 0.795 28 E HN 0.381 nan 8.360 nan 0.000 0.504 29 K N -1.023 119.313 120.400 -0.108 0.000 3.035 29 K HA -0.224 4.417 4.320 0.534 0.000 0.262 29 K C 0.481 176.962 176.600 -0.199 0.000 1.024 29 K CA 0.858 57.081 56.287 -0.106 0.000 0.748 29 K CB -2.156 30.305 32.500 -0.064 0.000 1.247 29 K HN 0.256 nan 8.250 nan 0.000 0.482 30 A N -0.921 121.651 122.820 -0.413 0.000 2.498 30 A HA 0.402 5.043 4.320 0.534 0.000 0.238 30 A C -0.061 177.138 177.584 -0.642 0.000 1.225 30 A CA -0.215 51.479 52.037 -0.572 0.000 0.978 30 A CB 0.505 19.065 19.000 -0.735 0.000 1.142 30 A HN 0.107 nan 8.150 nan 0.000 0.552 31 F N 0.293 120.246 119.950 0.006 0.000 2.492 31 F HA 0.458 5.305 4.527 0.535 0.000 0.327 31 F C 0.581 176.390 175.800 0.015 0.000 1.079 31 F CA -1.219 56.788 58.000 0.011 0.000 0.967 31 F CB 1.158 40.167 39.000 0.014 0.000 1.169 31 F HN -0.041 nan 8.300 nan 0.000 0.472 32 D N -0.134 120.385 120.400 0.197 0.000 2.271 32 D HA -0.055 4.906 4.640 0.534 0.000 0.206 32 D C 0.244 176.629 176.300 0.141 0.000 0.967 32 D CA 0.991 55.066 54.000 0.124 0.000 0.867 32 D CB 0.421 41.269 40.800 0.081 0.000 0.960 32 D HN 0.531 nan 8.370 nan 0.000 0.509 33 Q N 0.652 120.552 119.800 0.167 0.000 2.271 33 Q HA 0.420 5.081 4.340 0.534 0.000 0.268 33 Q C -2.077 174.018 176.000 0.159 0.000 1.021 33 Q CA -0.406 55.496 55.803 0.165 0.000 0.802 33 Q CB 2.422 31.242 28.738 0.137 0.000 1.282 33 Q HN -0.225 nan 8.270 nan 0.000 0.431 34 V N 3.443 123.434 119.914 0.129 0.000 2.409 34 V HA 0.476 4.917 4.120 0.534 0.000 0.290 34 V C -0.675 175.457 176.094 0.064 0.000 1.017 34 V CA -0.372 61.939 62.300 0.019 0.000 0.841 34 V CB 1.831 33.577 31.823 -0.129 0.000 1.003 34 V HN 0.828 nan 8.190 nan 0.000 0.426 35 T N 6.374 120.949 114.554 0.035 0.000 2.824 35 T HA 0.728 5.398 4.350 0.534 0.000 0.282 35 T C -0.570 174.031 174.700 -0.164 0.000 0.993 35 T CA -0.392 61.680 62.100 -0.048 0.000 0.967 35 T CB 1.494 70.353 68.868 -0.015 0.000 0.960 35 T HN 0.241 nan 8.240 nan 0.000 0.441 36 L N 3.111 124.210 121.223 -0.208 0.000 2.317 36 L HA 0.627 5.287 4.340 0.534 0.000 0.281 36 L C -0.790 175.892 176.870 -0.313 0.000 1.024 36 L CA -0.416 54.331 54.840 -0.155 0.000 0.810 36 L CB 0.837 42.847 42.059 -0.082 0.000 1.240 36 L HN 0.583 nan 8.230 nan 0.000 0.427 37 F N 1.389 121.240 119.950 -0.165 0.000 2.458 37 F HA 0.596 5.443 4.527 0.533 0.000 0.336 37 F C 0.043 175.779 175.800 -0.107 0.000 1.114 37 F CA -0.592 57.312 58.000 -0.161 0.000 0.987 37 F CB 1.911 40.784 39.000 -0.211 0.000 1.130 37 F HN 0.355 nan 8.300 nan 0.000 0.458 38 E N 2.393 122.629 120.200 0.060 0.000 2.274 38 E HA 0.303 4.973 4.350 0.534 0.000 0.269 38 E C 0.169 176.769 176.600 -0.001 0.000 0.891 38 E CA -0.752 55.657 56.400 0.015 0.000 0.784 38 E CB 1.062 30.762 29.700 0.001 0.000 1.225 38 E HN 0.627 nan 8.360 nan 0.000 0.412 39 R N 3.195 123.643 120.500 -0.086 0.000 2.115 39 R HA 0.189 4.850 4.340 0.534 0.000 0.226 39 R C 0.546 176.814 176.300 -0.054 0.000 1.100 39 R CA 0.256 56.266 56.100 -0.150 0.000 0.980 39 R CB -0.071 29.887 30.300 -0.571 0.000 0.875 39 R HN 0.218 nan 8.270 nan 0.000 0.445 40 R N 0.481 120.943 120.500 -0.063 0.000 2.707 40 R HA 0.105 4.766 4.340 0.534 0.000 0.270 40 R C 1.304 177.662 176.300 0.097 0.000 1.083 40 R CA 0.304 56.460 56.100 0.094 0.000 1.182 40 R CB 0.504 30.848 30.300 0.072 0.000 1.084 40 R HN 0.321 nan 8.270 nan 0.000 0.528 41 G N -0.058 108.811 108.800 0.115 0.000 2.598 41 G HA2 -0.121 4.159 3.960 0.534 0.000 0.215 41 G HA3 -0.121 4.159 3.960 0.534 0.000 0.215 41 G C 0.048 174.988 174.900 0.066 0.000 1.131 41 G CA 0.504 45.655 45.100 0.085 0.000 0.785 41 G HN 0.575 nan 8.290 nan 0.000 0.539 42 S N -0.572 115.172 115.700 0.073 0.000 2.618 42 S HA 0.742 5.533 4.470 0.534 0.000 0.277 42 S C -3.169 171.476 174.600 0.075 0.000 1.138 42 S CA -1.423 56.819 58.200 0.070 0.000 0.844 42 S CB 2.961 66.212 63.200 0.085 0.000 1.127 42 S HN -0.023 nan 8.310 nan 0.000 0.474 43 P HA 0.569 nan 4.420 nan 0.000 0.279 43 P C 0.794 178.172 177.300 0.130 0.000 1.282 43 P CA 0.469 63.621 63.100 0.086 0.000 0.788 43 P CB 0.319 32.063 31.700 0.073 0.000 1.139 44 G N -2.395 106.498 108.800 0.155 0.000 2.184 44 G HA2 0.002 4.282 3.960 0.534 0.000 0.206 44 G HA3 0.002 4.282 3.960 0.534 0.000 0.206 44 G C 0.690 175.762 174.900 0.288 0.000 0.995 44 G CA 0.253 45.492 45.100 0.232 0.000 0.651 44 G HN 0.913 nan 8.290 nan 0.000 0.511 45 G N -0.559 108.350 108.800 0.182 0.000 2.634 45 G HA2 -0.151 4.130 3.960 0.534 0.000 0.309 45 G HA3 -0.151 4.130 3.960 0.534 0.000 0.309 45 G C 1.819 176.775 174.900 0.092 0.000 1.265 45 G CA 2.811 47.993 45.100 0.136 0.000 0.998 45 G HN 1.915 nan 8.290 nan 0.000 0.551 46 V N -3.209 116.700 119.914 -0.009 0.000 3.026 46 V HA 0.064 4.505 4.120 0.534 0.000 0.265 46 V C 1.862 177.776 176.094 -0.300 0.000 1.121 46 V CA 2.170 64.351 62.300 -0.198 0.000 1.142 46 V CB -0.839 30.768 31.823 -0.361 0.000 0.730 46 V HN 0.611 nan 8.190 nan 0.000 0.503 47 W N 1.854 123.226 121.300 0.121 0.000 3.043 47 W HA 0.394 5.359 4.660 0.510 0.000 0.435 47 W C 0.353 176.965 176.519 0.154 0.000 0.851 47 W CA -0.509 56.923 57.345 0.145 0.000 2.031 47 W CB -1.104 28.465 29.460 0.181 0.000 0.919 47 W HN 0.250 nan 8.180 nan 0.000 0.796 48 N N 0.716 119.534 118.700 0.196 0.000 2.804 48 N HA 0.037 5.098 4.740 0.534 0.000 0.251 48 N C -0.986 174.608 175.510 0.140 0.000 1.250 48 N CA -0.770 52.390 53.050 0.184 0.000 0.820 48 N CB 0.283 38.851 38.487 0.135 0.000 1.156 48 N HN 0.020 nan 8.380 nan 0.000 0.512 49 Y N 2.486 122.839 120.300 0.088 0.000 2.721 49 Y HA 0.025 4.674 4.550 0.164 0.000 0.329 49 Y C 0.249 176.183 175.900 0.057 0.000 1.211 49 Y CA -0.078 58.051 58.100 0.048 0.000 1.512 49 Y CB 0.271 38.775 38.460 0.075 0.000 1.249 49 Y HN 0.290 nan 8.280 nan 0.000 0.549 50 T N 1.812 115.914 114.554 -0.754 0.000 2.847 50 T HA 0.295 4.966 4.350 0.534 0.000 0.291 50 T C 0.756 175.044 174.700 -0.687 0.000 0.998 50 T CA -0.263 61.523 62.100 -0.524 0.000 0.967 50 T CB 1.068 69.798 68.868 -0.230 0.000 0.954 50 T HN 0.668 nan 8.240 nan 0.000 0.441 51 S N 2.348 117.782 115.700 -0.442 0.000 2.469 51 S HA -0.039 4.751 4.470 0.534 0.000 0.238 51 S C 0.967 175.478 174.600 -0.148 0.000 0.998 51 S CA 0.216 58.280 58.200 -0.226 0.000 0.957 51 S CB -0.773 62.413 63.200 -0.023 0.000 0.764 51 S HN 0.795 nan 8.310 nan 0.000 0.514 52 T N 3.629 118.098 114.554 -0.141 0.000 2.834 52 T HA 0.396 5.066 4.350 0.534 0.000 0.298 52 T C 0.068 174.723 174.700 -0.075 0.000 0.966 52 T CA -0.250 61.800 62.100 -0.085 0.000 1.141 52 T CB 0.486 69.312 68.868 -0.069 0.000 0.905 52 T HN 0.230 nan 8.240 nan 0.000 0.535 53 L N 2.102 123.301 121.223 -0.039 0.000 2.399 53 L HA 0.352 5.012 4.340 0.534 0.000 0.265 53 L C 0.955 177.824 176.870 -0.002 0.000 1.089 53 L CA -0.874 53.961 54.840 -0.008 0.000 0.802 53 L CB 1.091 43.159 42.059 0.015 0.000 1.180 53 L HN 0.594 nan 8.230 nan 0.000 0.454 54 S N 1.165 116.879 115.700 0.023 0.000 2.549 54 S HA -0.051 4.740 4.470 0.534 0.000 0.286 54 S C 0.951 175.556 174.600 0.009 0.000 1.314 54 S CA -0.298 57.913 58.200 0.019 0.000 1.062 54 S CB 0.690 63.916 63.200 0.044 0.000 0.865 54 S HN 0.641 nan 8.310 nan 0.000 0.498 55 N N 2.048 120.744 118.700 -0.008 0.000 2.142 55 N HA -0.079 4.981 4.740 0.534 0.000 0.186 55 N C 0.192 175.700 175.510 -0.005 0.000 1.023 55 N CA 1.299 54.342 53.050 -0.011 0.000 0.852 55 N CB 0.087 38.560 38.487 -0.024 0.000 0.998 55 N HN 0.387 nan 8.380 nan 0.000 0.424 56 K N 0.275 120.672 120.400 -0.005 0.000 2.575 56 K HA 0.310 4.951 4.320 0.534 0.000 0.236 56 K C -1.713 174.882 176.600 -0.009 0.000 0.976 56 K CA -0.575 55.707 56.287 -0.008 0.000 0.985 56 K CB 0.426 32.919 32.500 -0.012 0.000 1.198 56 K HN 0.134 nan 8.250 nan 0.000 0.464 57 L N 6.356 127.575 121.223 -0.007 0.000 2.325 57 L HA 0.480 5.141 4.340 0.534 0.000 0.284 57 L C -2.171 174.670 176.870 -0.049 0.000 1.089 57 L CA -1.340 53.487 54.840 -0.021 0.000 0.836 57 L CB 0.206 42.267 42.059 0.004 0.000 1.184 57 L HN 0.509 nan 8.230 nan 0.000 0.444 58 P HA 0.115 nan 4.420 nan 0.000 0.271 58 P C -1.268 175.956 177.300 -0.127 0.000 1.226 58 P CA -0.085 62.965 63.100 -0.083 0.000 0.765 58 P CB 1.166 32.821 31.700 -0.076 0.000 0.835 59 V N 6.229 126.067 119.914 -0.125 0.000 2.447 59 V HA 0.284 4.724 4.120 0.534 0.000 0.292 59 V C -2.054 173.939 176.094 -0.167 0.000 1.021 59 V CA -1.614 60.578 62.300 -0.179 0.000 0.850 59 V CB 1.646 33.375 31.823 -0.157 0.000 1.005 59 V HN 0.496 nan 8.190 nan 0.000 0.426 60 P HA 0.416 nan 4.420 nan 0.000 0.289 60 P C -0.665 176.510 177.300 -0.208 0.000 1.299 60 P CA -0.506 62.435 63.100 -0.264 0.000 0.766 60 P CB 0.653 32.207 31.700 -0.243 0.000 1.226 61 S N -1.209 114.347 115.700 -0.239 0.000 2.775 61 S HA 0.431 5.222 4.470 0.534 0.000 0.277 61 S C -0.137 174.428 174.600 -0.058 0.000 1.156 61 S CA -0.271 57.842 58.200 -0.146 0.000 1.081 61 S CB -0.377 62.718 63.200 -0.175 0.000 1.054 61 S HN 0.512 nan 8.310 nan 0.000 0.482 62 T N 0.148 114.712 114.554 0.017 0.000 3.087 62 T HA 0.303 4.974 4.350 0.534 0.000 0.283 62 T C 0.073 174.826 174.700 0.088 0.000 0.956 62 T CA -0.393 61.780 62.100 0.122 0.000 0.894 62 T CB -0.153 68.784 68.868 0.115 0.000 1.160 62 T HN 0.457 nan 8.240 nan 0.000 0.532 63 N N 3.355 122.083 118.700 0.046 0.000 2.462 63 N HA 0.244 5.305 4.740 0.534 0.000 0.242 63 N C -1.865 173.668 175.510 0.038 0.000 1.010 63 N CA -1.969 51.101 53.050 0.033 0.000 0.939 63 N CB 2.004 40.499 38.487 0.013 0.000 1.127 63 N HN 0.066 nan 8.380 nan 0.000 0.509 64 P HA -0.034 nan 4.420 nan 0.000 0.239 64 P C 1.332 178.642 177.300 0.018 0.000 1.184 64 P CA 0.454 63.583 63.100 0.048 0.000 0.760 64 P CB 0.628 32.361 31.700 0.057 0.000 0.884 65 I N -0.784 119.787 120.570 0.003 0.000 2.703 65 I HA -0.017 4.473 4.170 0.534 0.000 0.259 65 I C 0.819 176.920 176.117 -0.027 0.000 1.151 65 I CA -0.197 61.089 61.300 -0.022 0.000 1.470 65 I CB -0.010 37.980 38.000 -0.016 0.000 1.112 65 I HN -0.172 nan 8.210 nan 0.000 0.437 66 L N 2.252 123.470 121.223 -0.009 0.000 3.187 66 L HA -0.197 4.464 4.340 0.534 0.000 0.348 66 L C 0.100 176.965 176.870 -0.008 0.000 1.142 66 L CA 1.137 55.974 54.840 -0.006 0.000 0.826 66 L CB -0.372 41.687 42.059 -0.000 0.000 1.209 66 L HN 0.131 nan 8.230 nan 0.000 0.589 67 T N 4.793 119.345 114.554 -0.004 0.000 2.870 67 T HA 0.138 4.808 4.350 0.534 0.000 0.300 67 T C 0.394 175.113 174.700 0.032 0.000 0.989 67 T CA -0.183 61.921 62.100 0.007 0.000 1.139 67 T CB 0.133 69.009 68.868 0.013 0.000 0.920 67 T HN 0.737 nan 8.240 nan 0.000 0.537 68 T N 5.073 119.665 114.554 0.062 0.000 2.737 68 T HA 0.127 4.798 4.350 0.534 0.000 0.296 68 T C 0.281 175.053 174.700 0.120 0.000 0.922 68 T CA -0.549 61.616 62.100 0.108 0.000 1.079 68 T CB 0.297 69.268 68.868 0.171 0.000 0.892 68 T HN 0.401 nan 8.240 nan 0.000 0.514 69 E N 5.594 125.823 120.200 0.049 0.000 2.014 69 E HA 0.231 4.902 4.350 0.534 0.000 0.275 69 E C -1.920 174.615 176.600 -0.108 0.000 0.997 69 E CA -2.138 54.254 56.400 -0.013 0.000 0.804 69 E CB 0.856 30.546 29.700 -0.016 0.000 1.090 69 E HN 0.474 nan 8.360 nan 0.000 0.401 70 P HA 0.212 nan 4.420 nan 0.000 0.274 70 P C -0.124 177.011 177.300 -0.275 0.000 1.246 70 P CA -0.593 62.194 63.100 -0.521 0.000 0.795 70 P CB 0.937 31.907 31.700 -1.216 0.000 1.006 71 I N 1.157 121.591 120.570 -0.228 0.000 2.352 71 I HA 0.105 4.596 4.170 0.534 0.000 0.290 71 I C 0.610 176.655 176.117 -0.121 0.000 1.036 71 I CA -0.266 60.955 61.300 -0.130 0.000 1.336 71 I CB 0.629 38.575 38.000 -0.091 0.000 1.407 71 I HN 0.135 nan 8.210 nan 0.000 0.497 72 V N 3.241 123.104 119.914 -0.085 0.000 2.881 72 V HA 1.103 5.543 4.120 0.534 0.000 0.316 72 V C 0.069 176.142 176.094 -0.036 0.000 1.070 72 V CA -0.526 61.738 62.300 -0.060 0.000 0.976 72 V CB 1.433 33.226 31.823 -0.050 0.000 1.038 72 V HN 0.861 nan 8.190 nan 0.000 0.446 73 G N 1.330 110.116 108.800 -0.023 0.000 2.673 73 G HA2 0.654 4.934 3.960 0.534 0.000 0.292 73 G HA3 0.654 4.934 3.960 0.534 0.000 0.292 73 G C -2.189 172.708 174.900 -0.006 0.000 1.450 73 G CA -0.316 44.775 45.100 -0.014 0.000 0.837 73 G HN 0.597 nan 8.290 nan 0.000 0.505 74 P HA 0.086 nan 4.420 nan 0.000 0.225 74 P C 1.332 178.635 177.300 0.005 0.000 1.156 74 P CA 1.152 64.253 63.100 0.002 0.000 0.787 74 P CB 0.550 32.251 31.700 0.002 0.000 0.802 75 A N -0.805 122.017 122.820 0.004 0.000 2.267 75 A HA 0.574 5.214 4.320 0.534 0.000 0.213 75 A C 1.179 178.768 177.584 0.009 0.000 1.192 75 A CA 0.452 52.493 52.037 0.006 0.000 0.851 75 A CB -0.155 18.849 19.000 0.006 0.000 0.881 75 A HN 0.343 nan 8.150 nan 0.000 0.494 76 A N -1.094 121.730 122.820 0.007 0.000 2.532 76 A HA 0.665 5.305 4.320 0.534 0.000 0.290 76 A C -0.840 176.751 177.584 0.012 0.000 1.143 76 A CA -0.615 51.428 52.037 0.010 0.000 0.728 76 A CB 0.521 19.524 19.000 0.006 0.000 1.317 76 A HN 0.574 nan 8.150 nan 0.000 0.414 77 L N 0.999 122.235 121.223 0.022 0.000 2.417 77 L HA 0.489 5.150 4.340 0.534 0.000 0.268 77 L C -2.207 174.674 176.870 0.018 0.000 1.158 77 L CA -1.214 53.646 54.840 0.033 0.000 0.819 77 L CB 0.159 42.249 42.059 0.051 0.000 1.112 77 L HN 0.418 nan 8.230 nan 0.000 0.458 78 P HA 0.066 nan 4.420 nan 0.000 0.264 78 P C -1.268 175.990 177.300 -0.070 0.000 1.193 78 P CA 0.023 63.086 63.100 -0.061 0.000 0.763 78 P CB 0.592 32.252 31.700 -0.067 0.000 0.810 79 V N 5.182 125.008 119.914 -0.147 0.000 2.435 79 V HA 0.243 4.684 4.120 0.534 0.000 0.290 79 V C -0.539 175.425 176.094 -0.216 0.000 1.030 79 V CA -0.365 61.884 62.300 -0.086 0.000 0.881 79 V CB 0.727 32.522 31.823 -0.047 0.000 0.983 79 V HN 0.400 nan 8.190 nan 0.000 0.445 80 Y N 6.472 126.778 120.300 0.010 0.000 2.491 80 Y HA 0.369 5.235 4.550 0.526 0.000 0.334 80 Y C -1.790 174.107 175.900 -0.004 0.000 0.969 80 Y CA -2.681 55.425 58.100 0.010 0.000 1.241 80 Y CB 1.175 39.648 38.460 0.021 0.000 1.105 80 Y HN 0.480 nan 8.280 nan 0.000 0.503 81 P HA -0.061 nan 4.420 nan 0.000 0.265 81 P C -0.139 177.184 177.300 0.038 0.000 1.193 81 P CA 0.232 63.346 63.100 0.023 0.000 0.765 81 P CB 1.448 33.152 31.700 0.006 0.000 0.823 82 S N 3.407 119.095 115.700 -0.020 0.000 2.565 82 S HA 0.424 5.215 4.470 0.534 0.000 0.290 82 S C -1.457 173.130 174.600 -0.022 0.000 1.150 82 S CA -1.927 56.255 58.200 -0.030 0.000 1.058 82 S CB 0.819 63.980 63.200 -0.066 0.000 1.032 82 S HN 0.313 nan 8.310 nan 0.000 0.510 83 P HA 0.083 nan 4.420 nan 0.000 0.237 83 P C 0.116 177.446 177.300 0.051 0.000 1.178 83 P CA 0.202 63.352 63.100 0.084 0.000 0.766 83 P CB -0.049 31.731 31.700 0.133 0.000 0.876 84 L N 0.932 122.111 121.223 -0.073 0.000 2.490 84 L HA 0.030 4.691 4.340 0.534 0.000 0.274 84 L C 0.917 177.848 176.870 0.100 0.000 1.201 84 L CA -0.456 54.298 54.840 -0.144 0.000 0.869 84 L CB -0.377 41.570 42.059 -0.187 0.000 1.123 84 L HN 0.036 nan 8.230 nan 0.000 0.484 85 Y N 0.289 120.632 120.300 0.071 0.000 2.432 85 Y HA 0.416 5.289 4.550 0.538 0.000 0.322 85 Y C 1.276 177.113 175.900 -0.105 0.000 1.246 85 Y CA -1.281 56.824 58.100 0.008 0.000 1.268 85 Y CB 0.377 38.722 38.460 -0.191 0.000 1.276 85 Y HN 0.399 nan 8.280 nan 0.000 0.499 86 R N 0.122 120.628 120.500 0.010 0.000 2.094 86 R HA -0.184 4.477 4.340 0.534 0.000 0.239 86 R C 0.082 176.299 176.300 -0.139 0.000 1.137 86 R CA 2.359 58.313 56.100 -0.243 0.000 0.943 86 R CB -0.316 29.927 30.300 -0.095 0.000 0.850 86 R HN 0.910 nan 8.270 nan 0.000 0.433 87 D N 0.525 120.934 120.400 0.015 0.000 2.358 87 D HA 0.036 4.997 4.640 0.534 0.000 0.224 87 D C 0.104 176.423 176.300 0.032 0.000 1.123 87 D CA -0.094 53.977 54.000 0.119 0.000 0.833 87 D CB -0.065 40.831 40.800 0.161 0.000 0.946 87 D HN 0.221 nan 8.370 nan 0.000 0.505 88 L N 1.093 122.186 121.223 -0.217 0.000 2.490 88 L HA 0.002 4.662 4.340 0.534 0.000 0.274 88 L C -0.080 176.611 176.870 -0.299 0.000 1.201 88 L CA 0.498 55.128 54.840 -0.350 0.000 0.869 88 L CB 0.403 41.941 42.059 -0.867 0.000 1.123 88 L HN -0.116 nan 8.230 nan 0.000 0.484 89 Q N 2.577 122.363 119.800 -0.023 0.000 2.413 89 Q HA 0.345 5.005 4.340 0.534 0.000 0.276 89 Q C -0.462 175.641 176.000 0.171 0.000 1.099 89 Q CA -0.785 55.096 55.803 0.130 0.000 0.814 89 Q CB 2.089 31.080 28.738 0.422 0.000 1.379 89 Q HN 0.770 nan 8.270 nan 0.000 0.436 90 T N -1.559 113.108 114.554 0.187 0.000 2.855 90 T HA 0.027 4.698 4.350 0.534 0.000 0.314 90 T C 0.552 175.420 174.700 0.279 0.000 1.077 90 T CA 0.024 62.225 62.100 0.169 0.000 1.095 90 T CB 0.180 69.045 68.868 -0.005 0.000 0.987 90 T HN 0.888 nan 8.240 nan 0.000 0.546 91 N N -0.673 118.121 118.700 0.156 0.000 2.234 91 N HA 0.149 5.209 4.740 0.534 0.000 0.227 91 N C -0.426 175.077 175.510 -0.013 0.000 1.151 91 N CA -0.785 52.297 53.050 0.052 0.000 0.865 91 N CB 0.580 39.060 38.487 -0.011 0.000 1.066 91 N HN 0.761 nan 8.380 nan 0.000 0.515 92 T N -0.763 113.823 114.554 0.054 0.000 2.841 92 T HA 0.421 5.091 4.350 0.534 0.000 0.285 92 T C -3.064 171.361 174.700 -0.458 0.000 0.991 92 T CA -1.948 60.052 62.100 -0.167 0.000 0.966 92 T CB 2.418 71.147 68.868 -0.232 0.000 0.962 92 T HN -0.079 nan 8.240 nan 0.000 0.438 93 P HA 0.216 nan 4.420 nan 0.000 0.271 93 P C 1.505 178.336 177.300 -0.782 0.000 1.218 93 P CA -0.748 61.630 63.100 -1.203 0.000 0.780 93 P CB 0.962 32.067 31.700 -0.991 0.000 0.901 94 I N -0.428 119.643 120.570 -0.831 0.000 2.530 94 I HA -0.239 4.252 4.170 0.534 0.000 0.257 94 I C 1.252 177.182 176.117 -0.312 0.000 1.179 94 I CA 1.434 62.331 61.300 -0.672 0.000 1.440 94 I CB -1.012 36.507 38.000 -0.801 0.000 1.087 94 I HN 0.170 nan 8.210 nan 0.000 0.440 95 E N 0.945 120.938 120.200 -0.345 0.000 2.333 95 E HA 0.039 4.710 4.350 0.534 0.000 0.198 95 E C 0.201 176.680 176.600 -0.202 0.000 1.007 95 E CA 0.747 57.008 56.400 -0.231 0.000 0.845 95 E CB -0.011 29.528 29.700 -0.268 0.000 0.766 95 E HN 0.356 nan 8.360 nan 0.000 0.507 99 Y N -0.106 120.302 120.300 0.181 0.000 2.457 99 Y HA 0.196 5.066 4.550 0.532 0.000 0.341 99 Y C 2.421 178.371 175.900 0.083 0.000 1.240 99 Y CA 0.351 58.508 58.100 0.096 0.000 1.437 99 Y CB 0.720 39.164 38.460 -0.025 0.000 1.328 99 Y HN 0.777 nan 8.280 nan 0.000 0.588 100 C N -1.523 117.908 119.300 0.218 0.000 2.437 100 C HA -0.089 4.691 4.460 0.534 0.000 0.283 100 C C 1.012 176.056 174.990 0.090 0.000 1.424 100 C CA 0.573 59.672 59.018 0.135 0.000 1.782 100 C CB -1.246 26.560 27.740 0.110 0.000 1.833 100 C HN 0.882 nan 8.230 nan 0.000 0.532 101 D N -0.196 120.255 120.400 0.086 0.000 2.463 101 D HA 0.147 5.108 4.640 0.534 0.000 0.224 101 D C 0.248 176.596 176.300 0.081 0.000 1.174 101 D CA 0.300 54.327 54.000 0.045 0.000 0.829 101 D CB -0.556 40.224 40.800 -0.034 0.000 0.993 101 D HN 0.752 nan 8.370 nan 0.000 0.497 102 Q N 0.777 120.651 119.800 0.123 0.000 2.406 102 Q HA 0.324 4.984 4.340 0.534 0.000 0.244 102 Q C -1.285 174.766 176.000 0.084 0.000 0.884 102 Q CA -0.302 55.549 55.803 0.080 0.000 0.813 102 Q CB 1.347 30.108 28.738 0.037 0.000 1.368 102 Q HN 0.078 nan 8.270 nan 0.000 0.439 103 S N 2.199 117.920 115.700 0.035 0.000 2.707 103 S HA 0.588 5.379 4.470 0.534 0.000 0.276 103 S C -0.204 174.371 174.600 -0.042 0.000 1.179 103 S CA -0.582 57.625 58.200 0.012 0.000 0.992 103 S CB 0.546 63.785 63.200 0.064 0.000 1.030 103 S HN 0.424 nan 8.310 nan 0.000 0.554 104 F N 1.293 121.318 119.950 0.125 0.000 2.371 104 F HA 0.339 5.182 4.527 0.528 0.000 0.329 104 F C 1.282 177.124 175.800 0.069 0.000 1.107 104 F CA -0.676 57.388 58.000 0.105 0.000 1.137 104 F CB 0.694 39.681 39.000 -0.022 0.000 1.214 104 F HN 0.263 nan 8.300 nan 0.000 0.536 105 K N 3.031 123.585 120.400 0.257 0.000 2.380 105 K HA 0.128 4.768 4.320 0.534 0.000 0.267 105 K C -2.356 174.320 176.600 0.127 0.000 0.990 105 K CA -1.231 55.147 56.287 0.151 0.000 0.946 105 K CB -0.163 32.416 32.500 0.131 0.000 0.937 105 K HN 0.299 nan 8.250 nan 0.000 0.491 106 P HA -0.021 nan 4.420 nan 0.000 0.269 106 P C -0.612 176.717 177.300 0.047 0.000 1.209 106 P CA 0.303 63.437 63.100 0.056 0.000 0.776 106 P CB 0.631 32.356 31.700 0.041 0.000 0.876 107 Q N -2.227 117.590 119.800 0.028 0.000 2.464 107 Q HA -0.085 4.576 4.340 0.534 0.000 0.246 107 Q C -0.450 175.562 176.000 0.019 0.000 0.763 107 Q CA 0.713 56.529 55.803 0.022 0.000 1.233 107 Q CB -2.447 26.308 28.738 0.028 0.000 1.361 107 Q HN 0.553 nan 8.270 nan 0.000 0.699 108 T N 1.351 115.907 114.554 0.003 0.000 2.869 108 T HA 0.452 5.122 4.350 0.534 0.000 0.295 108 T C 0.681 175.325 174.700 -0.093 0.000 0.987 108 T CA -0.449 61.630 62.100 -0.035 0.000 1.109 108 T CB 0.710 69.542 68.868 -0.061 0.000 0.932 108 T HN 0.143 nan 8.240 nan 0.000 0.518 109 L N 2.861 124.045 121.223 -0.066 0.000 2.483 109 L HA 0.104 4.764 4.340 0.534 0.000 0.276 109 L C 2.225 178.909 176.870 -0.311 0.000 1.213 109 L CA -0.150 54.669 54.840 -0.036 0.000 0.843 109 L CB 0.300 42.444 42.059 0.142 0.000 1.107 109 L HN 0.790 nan 8.230 nan 0.000 0.487 110 Q N 1.934 121.465 119.800 -0.448 0.000 2.135 110 Q HA -0.134 4.527 4.340 0.534 0.000 0.204 110 Q C -0.054 175.183 176.000 -1.272 0.000 0.981 110 Q CA 1.632 56.926 55.803 -0.847 0.000 0.856 110 Q CB 0.164 28.416 28.738 -0.810 0.000 0.902 110 Q HN 0.544 nan 8.270 nan 0.000 0.425 111 F N 1.738 121.001 119.950 -1.145 0.000 2.531 111 F HA 0.399 5.244 4.527 0.530 0.000 0.333 111 F C -2.118 173.498 175.800 -0.308 0.000 1.292 111 F CA -2.632 54.922 58.000 -0.744 0.000 1.184 111 F CB 1.173 39.642 39.000 -0.885 0.000 1.426 111 F HN 0.052 nan 8.300 nan 0.000 0.559 112 P HA -0.108 nan 4.420 nan 0.000 0.270 112 P C -0.047 177.324 177.300 0.119 0.000 1.227 112 P CA 0.136 63.227 63.100 -0.015 0.000 0.788 112 P CB 0.884 32.485 31.700 -0.164 0.000 0.926 113 H N 2.126 121.253 119.070 0.095 0.000 2.679 113 H HA 0.049 4.907 4.556 0.504 0.000 0.369 113 H C 1.659 177.026 175.328 0.064 0.000 1.178 113 H CA 0.081 56.176 56.048 0.079 0.000 1.419 113 H CB 0.923 30.717 29.762 0.053 0.000 1.458 113 H HN 0.429 nan 8.280 nan 0.000 0.605 114 R N 2.183 122.466 120.500 -0.361 0.000 2.200 114 R HA -0.148 4.513 4.340 0.534 0.000 0.234 114 R C 1.303 177.761 176.300 0.263 0.000 1.127 114 R CA 1.655 57.794 56.100 0.066 0.000 0.989 114 R CB -0.637 29.645 30.300 -0.031 0.000 0.869 114 R HN 0.707 nan 8.270 nan 0.000 0.459 115 H N 0.577 119.906 119.070 0.432 0.000 2.352 115 H HA -0.068 4.762 4.556 0.456 0.000 0.299 115 H C 1.786 177.256 175.328 0.237 0.000 1.097 115 H CA 1.886 58.127 56.048 0.321 0.000 1.311 115 H CB 0.077 29.995 29.762 0.261 0.000 1.377 115 H HN 0.240 nan 8.280 nan 0.000 0.504 116 T N 1.096 115.854 114.554 0.340 0.000 2.746 116 T HA -0.119 4.551 4.350 0.534 0.000 0.267 116 T C 1.935 176.779 174.700 0.240 0.000 1.039 116 T CA 1.095 63.344 62.100 0.247 0.000 1.142 116 T CB -0.033 68.929 68.868 0.157 0.000 0.866 116 T HN 0.211 nan 8.240 nan 0.000 0.444 117 I N 1.441 122.081 120.570 0.118 0.000 2.353 117 I HA -0.070 4.420 4.170 0.534 0.000 0.248 117 I C 2.452 178.611 176.117 0.070 0.000 1.119 117 I CA 1.217 62.475 61.300 -0.070 0.000 1.417 117 I CB -1.297 36.261 38.000 -0.736 0.000 1.078 117 I HN 0.365 nan 8.210 nan 0.000 0.421 118 Q N 0.417 120.370 119.800 0.255 0.000 2.119 118 Q HA -0.243 4.417 4.340 0.534 0.000 0.201 118 Q C 2.124 178.280 176.000 0.260 0.000 0.972 118 Q CA 1.572 57.578 55.803 0.340 0.000 0.847 118 Q CB -0.084 28.894 28.738 0.400 0.000 0.903 118 Q HN 0.361 nan 8.270 nan 0.000 0.433 119 E N 0.211 120.561 120.200 0.249 0.000 2.106 119 E HA -0.201 4.470 4.350 0.534 0.000 0.192 119 E C 1.564 178.279 176.600 0.191 0.000 0.984 119 E CA 1.021 57.540 56.400 0.200 0.000 0.806 119 E CB -0.279 29.535 29.700 0.190 0.000 0.750 119 E HN 0.428 nan 8.360 nan 0.000 0.458 120 Y N 0.799 121.155 120.300 0.092 0.000 2.145 120 Y HA -0.229 4.637 4.550 0.527 0.000 0.286 120 Y C 2.172 178.100 175.900 0.046 0.000 1.145 120 Y CA 2.162 60.284 58.100 0.036 0.000 1.148 120 Y CB -0.065 38.402 38.460 0.011 0.000 0.981 120 Y HN 0.066 nan 8.280 nan 0.000 0.507 121 Q N 0.261 120.184 119.800 0.205 0.000 2.124 121 Q HA -0.212 4.449 4.340 0.534 0.000 0.202 121 Q C 2.412 178.491 176.000 0.131 0.000 0.977 121 Q CA 1.634 57.520 55.803 0.139 0.000 0.850 121 Q CB -0.454 28.372 28.738 0.147 0.000 0.901 121 Q HN 0.534 nan 8.270 nan 0.000 0.429 122 R N 0.271 120.846 120.500 0.125 0.000 2.081 122 R HA -0.124 4.536 4.340 0.534 0.000 0.235 122 R C 2.104 178.433 176.300 0.050 0.000 1.131 122 R CA 1.065 57.223 56.100 0.097 0.000 0.960 122 R CB -0.042 30.319 30.300 0.103 0.000 0.856 122 R HN 0.141 nan 8.270 nan 0.000 0.436 123 I N 0.139 120.719 120.570 0.018 0.000 2.315 123 I HA -0.256 4.235 4.170 0.534 0.000 0.248 123 I C 2.136 178.225 176.117 -0.046 0.000 1.117 123 I CA 1.215 62.497 61.300 -0.031 0.000 1.404 123 I CB -1.235 36.719 38.000 -0.076 0.000 1.071 123 I HN 0.237 nan 8.210 nan 0.000 0.419 124 Y N 1.926 122.108 120.300 -0.197 0.000 2.200 124 Y HA -0.139 4.730 4.550 0.531 0.000 0.290 124 Y C 2.574 178.406 175.900 -0.112 0.000 1.137 124 Y CA 1.749 59.734 58.100 -0.192 0.000 1.163 124 Y CB -0.173 38.170 38.460 -0.195 0.000 0.988 124 Y HN 0.108 nan 8.280 nan 0.000 0.518 125 A N -0.374 122.453 122.820 0.012 0.000 2.016 125 A HA -0.153 4.487 4.320 0.534 0.000 0.217 125 A C 2.101 179.652 177.584 -0.056 0.000 1.162 125 A CA 1.173 53.192 52.037 -0.031 0.000 0.662 125 A CB -0.769 18.267 19.000 0.059 0.000 0.812 125 A HN 0.624 nan 8.150 nan 0.000 0.450 126 Q N 0.327 120.101 119.800 -0.044 0.000 2.028 126 Q HA -0.200 4.461 4.340 0.534 0.000 0.213 126 Q C -0.750 175.227 176.000 -0.038 0.000 1.017 126 Q CA 2.949 58.731 55.803 -0.034 0.000 0.875 126 Q CB -0.826 27.892 28.738 -0.033 0.000 0.962 126 Q HN 0.542 nan 8.270 nan 0.000 0.413 127 P HA -0.135 nan 4.420 nan 0.000 0.228 127 P C 0.530 177.865 177.300 0.058 0.000 1.151 127 P CA 1.146 64.231 63.100 -0.025 0.000 0.770 127 P CB 0.036 31.697 31.700 -0.065 0.000 0.786 128 L N -1.498 119.745 121.223 0.034 0.000 2.585 128 L HA 0.130 4.791 4.340 0.534 0.000 0.226 128 L C 2.472 179.433 176.870 0.152 0.000 1.113 128 L CA -0.074 54.866 54.840 0.166 0.000 0.876 128 L CB -0.426 41.634 42.059 0.002 0.000 1.072 128 L HN -0.138 nan 8.230 nan 0.000 0.468 129 L N 1.168 122.414 121.223 0.039 0.000 2.043 129 L HA -0.175 4.486 4.340 0.534 0.000 0.212 129 L C -0.133 176.699 176.870 -0.064 0.000 1.075 129 L CA 1.611 56.446 54.840 -0.008 0.000 0.752 129 L CB -1.735 40.310 42.059 -0.023 0.000 0.891 129 L HN 0.280 nan 8.230 nan 0.000 0.432 130 P HA -0.159 nan 4.420 nan 0.000 0.228 130 P C 1.121 178.168 177.300 -0.422 0.000 1.151 130 P CA 1.387 64.299 63.100 -0.315 0.000 0.770 130 P CB -0.016 31.426 31.700 -0.430 0.000 0.786 131 F N -0.555 119.342 119.950 -0.088 0.000 2.746 131 F HA 0.243 5.089 4.527 0.532 0.000 0.297 131 F C 1.492 177.202 175.800 -0.150 0.000 1.113 131 F CA -0.070 57.867 58.000 -0.105 0.000 1.367 131 F CB -0.158 38.786 39.000 -0.094 0.000 1.111 131 F HN -0.251 nan 8.300 nan 0.000 0.590 132 I N 0.680 121.247 120.570 -0.005 0.000 2.385 132 I HA 0.192 4.683 4.170 0.534 0.000 0.294 132 I C -0.119 175.899 176.117 -0.165 0.000 0.988 132 I CA -0.667 60.577 61.300 -0.092 0.000 1.265 132 I CB 1.267 39.240 38.000 -0.046 0.000 1.388 132 I HN -0.186 nan 8.210 nan 0.000 0.480 133 K N 7.041 127.270 120.400 -0.286 0.000 2.257 133 K HA 0.461 5.102 4.320 0.534 0.000 0.270 133 K C -0.763 175.748 176.600 -0.149 0.000 1.098 133 K CA -0.372 55.748 56.287 -0.279 0.000 0.943 133 K CB 0.693 32.869 32.500 -0.539 0.000 1.316 133 K HN 0.452 nan 8.250 nan 0.000 0.447 134 L N 1.456 122.636 121.223 -0.070 0.000 2.453 134 L HA 0.204 4.865 4.340 0.534 0.000 0.261 134 L C 0.867 177.752 176.870 0.026 0.000 1.179 134 L CA -0.069 54.763 54.840 -0.013 0.000 0.813 134 L CB 0.633 42.693 42.059 0.000 0.000 1.110 134 L HN 0.804 nan 8.230 nan 0.000 0.466 135 A N 1.530 124.384 122.820 0.057 0.000 2.610 135 A HA -0.158 4.482 4.320 0.534 0.000 0.299 135 A C 0.241 177.895 177.584 0.116 0.000 1.487 135 A CA 0.932 53.029 52.037 0.100 0.000 0.743 135 A CB -2.145 16.913 19.000 0.096 0.000 1.070 135 A HN 0.678 nan 8.150 nan 0.000 0.439 136 T N 0.404 115.027 114.554 0.115 0.000 2.949 136 T HA 0.452 5.122 4.350 0.534 0.000 0.300 136 T C -0.983 173.831 174.700 0.188 0.000 0.988 136 T CA -0.245 61.963 62.100 0.181 0.000 0.993 136 T CB 1.373 70.344 68.868 0.172 0.000 0.984 136 T HN 0.486 nan 8.240 nan 0.000 0.442 137 D N 2.822 123.342 120.400 0.199 0.000 2.313 137 D HA 0.315 5.276 4.640 0.534 0.000 0.239 137 D C -0.077 176.337 176.300 0.191 0.000 1.142 137 D CA -0.394 53.699 54.000 0.156 0.000 0.847 137 D CB 1.009 41.907 40.800 0.163 0.000 1.082 137 D HN 0.183 nan 8.370 nan 0.000 0.480 138 V N 6.431 126.430 119.914 0.141 0.000 2.446 138 V HA 0.029 4.470 4.120 0.534 0.000 0.276 138 V C 1.625 177.845 176.094 0.209 0.000 1.030 138 V CA 0.026 62.377 62.300 0.084 0.000 1.033 138 V CB 0.861 32.603 31.823 -0.135 0.000 0.993 138 V HN 0.626 nan 8.190 nan 0.000 0.477 139 L N 2.873 124.198 121.223 0.170 0.000 2.162 139 L HA 0.219 4.879 4.340 0.534 0.000 0.205 139 L C 0.727 177.751 176.870 0.256 0.000 1.086 139 L CA 0.999 55.948 54.840 0.180 0.000 0.778 139 L CB 0.084 42.208 42.059 0.109 0.000 0.928 139 L HN 0.742 nan 8.230 nan 0.000 0.446 140 D N -1.781 118.731 120.400 0.186 0.000 2.653 140 D HA 0.497 5.457 4.640 0.534 0.000 0.258 140 D C -1.405 174.879 176.300 -0.026 0.000 1.252 140 D CA -0.463 53.651 54.000 0.190 0.000 0.777 140 D CB 1.742 42.629 40.800 0.145 0.000 1.339 140 D HN -0.098 nan 8.370 nan 0.000 0.422 141 I N 1.159 121.707 120.570 -0.037 0.000 2.607 141 I HA 0.492 4.982 4.170 0.534 0.000 0.290 141 I C -1.091 175.119 176.117 0.155 0.000 1.129 141 I CA -0.686 60.566 61.300 -0.080 0.000 1.042 141 I CB 2.111 39.863 38.000 -0.413 0.000 1.242 141 I HN 0.458 nan 8.210 nan 0.000 0.421 142 E N 3.972 124.349 120.200 0.294 0.000 2.380 142 E HA 0.418 5.089 4.350 0.534 0.000 0.281 142 E C -1.518 175.140 176.600 0.098 0.000 0.999 142 E CA -1.206 55.363 56.400 0.281 0.000 0.800 142 E CB 1.964 31.736 29.700 0.121 0.000 1.228 142 E HN 0.265 nan 8.360 nan 0.000 0.436 143 K N 2.070 122.266 120.400 -0.340 0.000 2.310 143 K HA 0.287 4.927 4.320 0.534 0.000 0.290 143 K C -1.228 175.178 176.600 -0.323 0.000 1.077 143 K CA -0.101 55.736 56.287 -0.749 0.000 0.922 143 K CB 0.663 32.519 32.500 -1.073 0.000 1.057 143 K HN 0.479 nan 8.250 nan 0.000 0.479 144 K N 4.110 124.370 120.400 -0.232 0.000 2.397 144 K HA 0.279 4.919 4.320 0.534 0.000 0.253 144 K C -0.857 175.665 176.600 -0.130 0.000 0.932 144 K CA -0.565 55.645 56.287 -0.130 0.000 0.795 144 K CB 0.880 33.341 32.500 -0.065 0.000 1.159 144 K HN 0.736 nan 8.250 nan 0.000 0.424 145 D N 1.346 121.682 120.400 -0.106 0.000 3.639 145 D HA -0.222 4.738 4.640 0.534 0.000 0.162 145 D C 0.724 176.951 176.300 -0.121 0.000 1.054 145 D CA 1.871 55.817 54.000 -0.091 0.000 1.085 145 D CB -0.890 39.868 40.800 -0.069 0.000 0.547 145 D HN 0.745 nan 8.370 nan 0.000 0.595 146 G N -0.715 108.022 108.800 -0.104 0.000 3.189 146 G HA2 0.436 4.717 3.960 0.534 0.000 0.225 146 G HA3 0.436 4.717 3.960 0.534 0.000 0.225 146 G C 0.023 174.839 174.900 -0.141 0.000 1.159 146 G CA 0.935 45.967 45.100 -0.113 0.000 0.763 146 G HN 0.291 nan 8.290 nan 0.000 0.549 147 S N -1.505 114.098 115.700 -0.162 0.000 2.732 147 S HA 0.601 5.391 4.470 0.534 0.000 0.293 147 S C -1.661 172.815 174.600 -0.206 0.000 1.159 147 S CA -0.784 57.334 58.200 -0.136 0.000 0.847 147 S CB 1.175 64.362 63.200 -0.022 0.000 1.169 147 S HN 0.294 nan 8.310 nan 0.000 0.501 148 W N 1.221 122.525 121.300 0.007 0.000 2.390 148 W HA 0.594 5.576 4.660 0.536 0.000 0.312 148 W C -0.820 175.730 176.519 0.053 0.000 1.123 148 W CA -0.480 56.870 57.345 0.010 0.000 1.202 148 W CB 0.874 30.320 29.460 -0.023 0.000 1.251 148 W HN 0.212 nan 8.180 nan 0.000 0.511 149 V N 5.522 125.591 119.914 0.259 0.000 2.328 149 V HA 0.226 4.667 4.120 0.534 0.000 0.278 149 V C -0.424 175.765 176.094 0.158 0.000 1.021 149 V CA -1.019 61.390 62.300 0.181 0.000 0.838 149 V CB 1.066 32.942 31.823 0.088 0.000 0.999 149 V HN 0.337 nan 8.190 nan 0.000 0.447 150 V N 5.513 125.530 119.914 0.171 0.000 2.350 150 V HA 0.537 4.978 4.120 0.534 0.000 0.276 150 V C 0.276 176.430 176.094 0.099 0.000 1.028 150 V CA 0.268 62.579 62.300 0.018 0.000 0.860 150 V CB 1.654 33.351 31.823 -0.210 0.000 0.990 150 V HN 0.898 nan 8.190 nan 0.000 0.453 151 T N 8.663 123.237 114.554 0.033 0.000 2.799 151 T HA 0.637 5.308 4.350 0.534 0.000 0.286 151 T C -0.860 173.880 174.700 0.066 0.000 0.973 151 T CA 0.130 62.235 62.100 0.007 0.000 1.035 151 T CB 0.619 69.486 68.868 -0.001 0.000 0.932 151 T HN 0.873 nan 8.240 nan 0.000 0.469 152 Y N -0.000 120.303 120.300 0.006 0.000 2.562 152 Y HA 0.765 5.635 4.550 0.534 0.000 0.345 152 Y C -0.820 175.134 175.900 0.091 0.000 1.045 152 Y CA -1.492 56.632 58.100 0.040 0.000 1.028 152 Y CB 1.697 40.193 38.460 0.061 0.000 1.297 152 Y HN 0.423 nan 8.280 nan 0.000 0.463 153 K N 1.928 122.474 120.400 0.243 0.000 2.426 153 K HA 0.567 5.208 4.320 0.534 0.000 0.254 153 K C -0.021 176.716 176.600 0.227 0.000 0.936 153 K CA -0.847 55.539 56.287 0.164 0.000 0.801 153 K CB 1.645 34.205 32.500 0.100 0.000 1.139 153 K HN 1.145 nan 8.250 nan 0.000 0.424 154 G N 1.667 110.596 108.800 0.215 0.000 2.368 154 G HA2 -0.105 4.176 3.960 0.534 0.000 0.233 154 G HA3 -0.105 4.176 3.960 0.534 0.000 0.233 154 G C 0.749 175.741 174.900 0.154 0.000 1.267 154 G CA -0.029 45.183 45.100 0.187 0.000 0.873 154 G HN 0.737 nan 8.290 nan 0.000 0.539 155 T N 0.744 115.392 114.554 0.157 0.000 2.962 155 T HA -0.062 4.609 4.350 0.534 0.000 0.270 155 T C 1.502 176.272 174.700 0.117 0.000 1.088 155 T CA 1.248 63.445 62.100 0.163 0.000 1.127 155 T CB -0.237 68.755 68.868 0.207 0.000 0.883 155 T HN 0.711 nan 8.240 nan 0.000 0.493 156 K N 1.053 121.510 120.400 0.094 0.000 2.202 156 K HA 0.524 5.165 4.320 0.534 0.000 0.264 156 K C -0.205 176.428 176.600 0.055 0.000 1.010 156 K CA -0.570 55.756 56.287 0.066 0.000 0.940 156 K CB 0.851 33.385 32.500 0.057 0.000 0.983 156 K HN -0.007 nan 8.250 nan 0.000 0.475 157 A N 1.832 124.676 122.820 0.040 0.000 2.545 157 A HA 0.352 4.992 4.320 0.534 0.000 0.253 157 A C 1.176 178.778 177.584 0.031 0.000 1.074 157 A CA 0.641 52.697 52.037 0.032 0.000 0.760 157 A CB -1.164 17.848 19.000 0.021 0.000 1.005 157 A HN 1.290 nan 8.150 nan 0.000 0.506 158 G N 2.102 110.921 108.800 0.031 0.000 2.176 158 G HA2 -0.189 4.092 3.960 0.534 0.000 0.232 158 G HA3 -0.189 4.092 3.960 0.534 0.000 0.232 158 G C 0.461 175.381 174.900 0.033 0.000 0.986 158 G CA 0.228 45.345 45.100 0.028 0.000 0.643 158 G HN 1.107 nan 8.290 nan 0.000 0.522 159 S N 2.542 118.269 115.700 0.045 0.000 2.576 159 S HA 0.537 5.327 4.470 0.534 0.000 0.276 159 S C -1.398 173.226 174.600 0.041 0.000 1.339 159 S CA -0.232 58.000 58.200 0.053 0.000 1.039 159 S CB 1.514 64.761 63.200 0.078 0.000 0.902 159 S HN 0.485 nan 8.310 nan 0.000 0.516 160 P HA 0.412 nan 4.420 nan 0.000 0.284 160 P C -0.949 176.342 177.300 -0.017 0.000 1.258 160 P CA -0.641 62.463 63.100 0.008 0.000 0.824 160 P CB 0.611 32.313 31.700 0.003 0.000 1.038 161 I N 1.261 121.808 120.570 -0.038 0.000 2.471 161 I HA 0.139 4.630 4.170 0.534 0.000 0.286 161 I C 1.233 177.247 176.117 -0.171 0.000 1.079 161 I CA 0.688 61.937 61.300 -0.086 0.000 1.398 161 I CB 0.543 38.512 38.000 -0.052 0.000 1.403 161 I HN 0.320 nan 8.210 nan 0.000 0.530 162 S N 6.126 121.601 115.700 -0.375 0.000 2.689 162 S HA 0.722 5.513 4.470 0.534 0.000 0.306 162 S C -0.793 173.445 174.600 -0.603 0.000 1.104 162 S CA -0.753 57.135 58.200 -0.521 0.000 0.973 162 S CB 1.136 63.912 63.200 -0.707 0.000 1.121 162 S HN 0.540 nan 8.310 nan 0.000 0.523 163 K N 1.329 121.530 120.400 -0.332 0.000 2.523 163 K HA 0.505 5.145 4.320 0.534 0.000 0.257 163 K C -1.916 174.746 176.600 0.104 0.000 0.932 163 K CA -0.827 55.407 56.287 -0.089 0.000 0.812 163 K CB 1.872 34.348 32.500 -0.040 0.000 1.326 163 K HN 0.570 nan 8.250 nan 0.000 0.433 164 D N 2.117 122.675 120.400 0.263 0.000 2.661 164 D HA 0.381 5.341 4.640 0.534 0.000 0.228 164 D C -0.924 175.447 176.300 0.119 0.000 1.183 164 D CA -0.490 53.627 54.000 0.195 0.000 0.844 164 D CB 2.354 43.370 40.800 0.360 0.000 1.555 164 D HN 0.436 nan 8.370 nan 0.000 0.453 165 I N -0.973 119.509 120.570 -0.147 0.000 2.530 165 I HA 0.669 5.159 4.170 0.534 0.000 0.297 165 I C -1.457 174.439 176.117 -0.367 0.000 1.011 165 I CA -0.418 60.841 61.300 -0.069 0.000 1.107 165 I CB 1.385 39.359 38.000 -0.042 0.000 1.285 165 I HN 0.237 nan 8.210 nan 0.000 0.436 166 F N 2.578 122.571 119.950 0.071 0.000 2.650 166 F HA 0.431 5.279 4.527 0.535 0.000 0.320 166 F C 0.902 176.730 175.800 0.047 0.000 1.091 166 F CA -0.710 57.309 58.000 0.033 0.000 0.962 166 F CB 1.439 40.432 39.000 -0.012 0.000 1.363 166 F HN 0.393 nan 8.300 nan 0.000 0.482 167 D N 0.591 121.090 120.400 0.165 0.000 2.305 167 D HA 0.256 5.217 4.640 0.534 0.000 0.206 167 D C 0.177 176.481 176.300 0.007 0.000 0.974 167 D CA 0.785 54.824 54.000 0.065 0.000 0.871 167 D CB 0.471 41.264 40.800 -0.012 0.000 0.947 167 D HN 0.419 nan 8.370 nan 0.000 0.516 168 A N 0.016 122.738 122.820 -0.164 0.000 2.594 168 A HA 0.580 5.220 4.320 0.534 0.000 0.295 168 A C -1.389 175.846 177.584 -0.583 0.000 1.071 168 A CA -0.566 51.125 52.037 -0.578 0.000 0.685 168 A CB 1.897 20.000 19.000 -1.495 0.000 1.285 168 A HN -0.107 nan 8.150 nan 0.000 0.405 169 V N 0.964 120.468 119.914 -0.684 0.000 2.577 169 V HA 0.672 5.113 4.120 0.534 0.000 0.303 169 V C -0.005 175.884 176.094 -0.343 0.000 1.042 169 V CA -0.461 61.476 62.300 -0.604 0.000 0.872 169 V CB 1.848 33.145 31.823 -0.876 0.000 0.998 169 V HN 0.980 nan 8.190 nan 0.000 0.423 170 S N 5.811 121.380 115.700 -0.219 0.000 2.498 170 S HA 0.625 5.416 4.470 0.534 0.000 0.324 170 S C -0.490 173.912 174.600 -0.330 0.000 1.071 170 S CA -0.524 57.574 58.200 -0.170 0.000 1.113 170 S CB 0.233 63.398 63.200 -0.057 0.000 0.976 170 S HN 0.552 nan 8.310 nan 0.000 0.462 171 I N 4.848 125.114 120.570 -0.508 0.000 2.337 171 I HA 0.265 4.756 4.170 0.534 0.000 0.291 171 I C -0.154 175.849 176.117 -0.190 0.000 1.046 171 I CA -0.432 60.602 61.300 -0.444 0.000 1.324 171 I CB 0.782 38.331 38.000 -0.752 0.000 1.409 171 I HN 0.672 nan 8.210 nan 0.000 0.494 172 C N 4.535 123.787 119.300 -0.079 0.000 2.887 172 C HA 0.112 4.892 4.460 0.534 0.000 0.240 172 C C 1.656 176.666 174.990 0.034 0.000 1.872 172 C CA -0.785 58.237 59.018 0.006 0.000 1.626 172 C CB -1.412 26.323 27.740 -0.008 0.000 3.115 172 C HN 0.802 nan 8.230 nan 0.000 0.488 173 N N 1.308 120.045 118.700 0.063 0.000 2.521 173 N HA 0.125 5.186 4.740 0.534 0.000 0.188 173 N C 0.744 176.270 175.510 0.027 0.000 1.146 173 N CA 1.123 54.212 53.050 0.065 0.000 0.893 173 N CB 0.070 38.635 38.487 0.130 0.000 0.975 173 N HN 0.714 nan 8.380 nan 0.000 0.451 174 G N 0.896 109.708 108.800 0.020 0.000 2.819 174 G HA2 -0.236 4.044 3.960 0.534 0.000 0.682 174 G HA3 -0.236 4.044 3.960 0.534 0.000 0.682 174 G C -0.309 174.501 174.900 -0.151 0.000 1.481 174 G CA -0.007 45.029 45.100 -0.106 0.000 0.904 174 G HN 0.780 nan 8.290 nan 0.000 0.563 175 H N -0.896 117.920 119.070 -0.423 0.000 2.665 175 H HA 0.356 5.235 4.556 0.538 0.000 0.248 175 H C -0.518 174.383 175.328 -0.711 0.000 1.175 175 H CA -0.260 55.426 56.048 -0.605 0.000 0.952 175 H CB 0.309 29.469 29.762 -1.003 0.000 1.883 175 H HN 0.503 nan 8.280 nan 0.000 0.623 176 Y N 1.004 121.018 120.300 -0.476 0.000 2.634 176 Y HA 0.272 5.142 4.550 0.533 0.000 0.292 176 Y C 1.239 176.756 175.900 -0.638 0.000 0.996 176 Y CA -0.704 56.857 58.100 -0.898 0.000 1.165 176 Y CB 0.836 38.697 38.460 -0.999 0.000 1.194 176 Y HN 0.399 nan 8.280 nan 0.000 0.585 177 E N -0.638 119.561 120.200 -0.002 0.000 2.279 177 E HA 0.188 4.859 4.350 0.534 0.000 0.199 177 E C -0.289 176.480 176.600 0.282 0.000 0.893 177 E CA 0.373 56.858 56.400 0.142 0.000 0.978 177 E CB 0.520 30.253 29.700 0.055 0.000 0.964 177 E HN -0.027 nan 8.360 nan 0.000 0.486 178 V N 4.777 124.827 119.914 0.226 0.000 2.415 178 V HA 0.183 4.623 4.120 0.534 0.000 0.267 178 V C -2.290 173.911 176.094 0.178 0.000 1.042 178 V CA -1.285 61.108 62.300 0.155 0.000 1.000 178 V CB 0.511 32.395 31.823 0.101 0.000 1.015 178 V HN 0.227 nan 8.190 nan 0.000 0.478 179 P HA 0.120 nan 4.420 nan 0.000 0.271 179 P C -1.154 176.013 177.300 -0.221 0.000 1.218 179 P CA -0.105 62.712 63.100 -0.472 0.000 0.780 179 P CB 0.307 31.499 31.700 -0.847 0.000 0.901 180 Y N 3.650 123.779 120.300 -0.286 0.000 2.345 180 Y HA 0.584 5.454 4.550 0.533 0.000 0.331 180 Y C -1.108 174.749 175.900 -0.072 0.000 0.959 180 Y CA -0.820 57.224 58.100 -0.094 0.000 1.204 180 Y CB 0.433 38.909 38.460 0.027 0.000 1.135 180 Y HN 0.200 nan 8.280 nan 0.000 0.477 181 I N 9.686 129.778 120.570 -0.797 0.000 2.439 181 I HA 0.346 4.836 4.170 0.534 0.000 0.285 181 I C -2.402 173.181 176.117 -0.890 0.000 1.021 181 I CA -2.334 58.450 61.300 -0.860 0.000 1.091 181 I CB 2.245 39.804 38.000 -0.734 0.000 1.242 181 I HN 0.467 nan 8.210 nan 0.000 0.439 182 P HA -0.078 nan 4.420 nan 0.000 0.266 182 P C -0.620 176.548 177.300 -0.220 0.000 1.195 182 P CA -0.138 62.737 63.100 -0.375 0.000 0.768 182 P CB 0.735 32.381 31.700 -0.090 0.000 0.838 183 N N 3.958 122.598 118.700 -0.100 0.000 2.739 183 N HA 0.060 5.120 4.740 0.534 0.000 0.266 183 N C -0.314 175.190 175.510 -0.010 0.000 1.168 183 N CA -0.142 52.866 53.050 -0.070 0.000 1.055 183 N CB -0.444 38.022 38.487 -0.036 0.000 1.393 183 N HN 0.203 nan 8.380 nan 0.000 0.514 184 I N 1.598 122.178 120.570 0.016 0.000 2.581 184 I HA 0.120 4.610 4.170 0.534 0.000 0.288 184 I C 1.044 177.218 176.117 0.095 0.000 1.047 184 I CA -0.518 60.848 61.300 0.110 0.000 1.374 184 I CB 0.588 38.769 38.000 0.302 0.000 1.423 184 I HN 0.304 nan 8.210 nan 0.000 0.549 185 K N 3.069 123.522 120.400 0.089 0.000 2.416 185 K HA 0.306 4.946 4.320 0.534 0.000 0.283 185 K C 0.968 177.634 176.600 0.110 0.000 1.037 185 K CA 0.904 57.227 56.287 0.060 0.000 0.995 185 K CB 0.131 32.643 32.500 0.019 0.000 0.938 185 K HN 0.872 nan 8.250 nan 0.000 0.475 186 G N 3.454 112.298 108.800 0.073 0.000 2.253 186 G HA2 -0.313 3.967 3.960 0.534 0.000 0.251 186 G HA3 -0.313 3.967 3.960 0.534 0.000 0.251 186 G C 0.549 175.485 174.900 0.060 0.000 0.998 186 G CA 0.288 45.448 45.100 0.099 0.000 0.621 186 G HN 0.619 nan 8.290 nan 0.000 0.524 187 L N 1.645 122.834 121.223 -0.056 0.000 1.990 187 L HA 0.009 4.670 4.340 0.534 0.000 0.213 187 L C 2.344 179.075 176.870 -0.231 0.000 1.072 187 L CA 3.242 57.803 54.840 -0.466 0.000 0.755 187 L CB -0.679 41.072 42.059 -0.514 0.000 0.889 187 L HN 0.377 nan 8.230 nan 0.000 0.432 188 D N -0.566 119.753 120.400 -0.136 0.000 2.126 188 D HA -0.323 4.638 4.640 0.534 0.000 0.190 188 D C 2.031 178.307 176.300 -0.039 0.000 1.001 188 D CA 2.036 55.983 54.000 -0.087 0.000 0.841 188 D CB -0.079 40.684 40.800 -0.063 0.000 0.949 188 D HN 0.676 nan 8.370 nan 0.000 0.446 189 E N -1.242 118.956 120.200 -0.003 0.000 2.051 189 E HA -0.230 4.441 4.350 0.534 0.000 0.192 189 E C 2.355 178.985 176.600 0.051 0.000 0.991 189 E CA 0.741 57.155 56.400 0.023 0.000 0.799 189 E CB -0.444 29.281 29.700 0.042 0.000 0.748 189 E HN 0.432 nan 8.360 nan 0.000 0.449 190 Y N 0.460 120.722 120.300 -0.065 0.000 2.256 190 Y HA -0.256 4.614 4.550 0.533 0.000 0.288 190 Y C 1.916 177.770 175.900 -0.078 0.000 1.155 190 Y CA 1.742 59.813 58.100 -0.050 0.000 1.203 190 Y CB -0.205 38.217 38.460 -0.063 0.000 0.980 190 Y HN 0.161 nan 8.280 nan 0.000 0.530 191 A N 0.122 122.971 122.820 0.048 0.000 1.898 191 A HA -0.085 4.556 4.320 0.534 0.000 0.214 191 A C 2.127 179.680 177.584 -0.051 0.000 1.183 191 A CA 1.443 53.473 52.037 -0.013 0.000 0.622 191 A CB -0.352 18.625 19.000 -0.037 0.000 0.824 191 A HN 0.462 nan 8.150 nan 0.000 0.444 192 K N -0.106 120.268 120.400 -0.044 0.000 2.288 192 K HA 0.111 4.751 4.320 0.534 0.000 0.201 192 K C 1.991 178.561 176.600 -0.050 0.000 1.048 192 K CA 0.773 57.035 56.287 -0.041 0.000 0.956 192 K CB -0.142 32.340 32.500 -0.031 0.000 0.746 192 K HN 0.417 nan 8.250 nan 0.000 0.461 193 A N 0.954 123.731 122.820 -0.070 0.000 2.016 193 A HA 0.017 4.657 4.320 0.534 0.000 0.217 193 A C 0.914 178.439 177.584 -0.097 0.000 1.162 193 A CA 0.667 52.657 52.037 -0.078 0.000 0.662 193 A CB 0.462 19.411 19.000 -0.085 0.000 0.812 193 A HN 0.045 nan 8.150 nan 0.000 0.450 194 V N 1.466 121.302 119.914 -0.129 0.000 2.454 194 V HA 0.234 4.674 4.120 0.534 0.000 0.267 194 V C -2.899 173.151 176.094 -0.074 0.000 0.993 194 V CA -1.614 60.617 62.300 -0.114 0.000 0.836 194 V CB 1.221 32.939 31.823 -0.175 0.000 1.055 194 V HN 0.128 nan 8.190 nan 0.000 0.452 195 P HA 0.239 nan 4.420 nan 0.000 0.262 195 P C 1.118 178.419 177.300 0.002 0.000 1.182 195 P CA 1.550 64.640 63.100 -0.017 0.000 0.761 195 P CB 0.645 32.337 31.700 -0.013 0.000 0.795 196 G N 2.479 111.295 108.800 0.027 0.000 2.195 196 G HA2 -0.304 3.976 3.960 0.534 0.000 0.246 196 G HA3 -0.304 3.976 3.960 0.534 0.000 0.246 196 G C 1.240 176.193 174.900 0.089 0.000 0.984 196 G CA 0.487 45.623 45.100 0.061 0.000 0.633 196 G HN 0.584 nan 8.290 nan 0.000 0.525 197 S N -1.125 114.609 115.700 0.056 0.000 2.436 197 S HA 0.430 5.221 4.470 0.534 0.000 0.228 197 S C 0.823 175.524 174.600 0.168 0.000 1.014 197 S CA 1.101 59.349 58.200 0.080 0.000 0.950 197 S CB 0.455 63.625 63.200 -0.049 0.000 0.784 197 S HN 0.994 nan 8.310 nan 0.000 0.504 198 V N 2.333 122.337 119.914 0.151 0.000 2.444 198 V HA 0.574 5.014 4.120 0.534 0.000 0.294 198 V C -0.470 175.723 176.094 0.165 0.000 1.022 198 V CA -0.691 61.722 62.300 0.189 0.000 0.850 198 V CB 1.346 33.263 31.823 0.156 0.000 0.992 198 V HN 0.386 nan 8.190 nan 0.000 0.426 199 L N 3.242 124.583 121.223 0.197 0.000 2.257 199 L HA 0.699 5.359 4.340 0.534 0.000 0.257 199 L C -0.929 176.082 176.870 0.235 0.000 1.033 199 L CA -0.965 53.992 54.840 0.195 0.000 0.835 199 L CB 2.353 44.534 42.059 0.203 0.000 1.398 199 L HN 0.695 nan 8.230 nan 0.000 0.429 200 H N -1.395 117.743 119.070 0.113 0.000 2.622 200 H HA 0.215 5.090 4.556 0.532 0.000 0.363 200 H C 0.704 176.089 175.328 0.096 0.000 1.151 200 H CA -0.076 56.024 56.048 0.086 0.000 1.184 200 H CB 1.971 31.741 29.762 0.015 0.000 1.643 200 H HN 0.598 nan 8.280 nan 0.000 0.531 201 S N 1.710 117.120 115.700 -0.483 0.000 2.407 201 S HA -0.265 4.526 4.470 0.534 0.000 0.235 201 S C 1.969 176.650 174.600 0.136 0.000 1.036 201 S CA 1.533 59.631 58.200 -0.170 0.000 1.013 201 S CB -0.855 62.207 63.200 -0.230 0.000 0.820 201 S HN 0.675 nan 8.310 nan 0.000 0.476 202 S N 1.618 117.478 115.700 0.267 0.000 2.500 202 S HA 0.105 4.895 4.470 0.534 0.000 0.239 202 S C 1.546 176.326 174.600 0.300 0.000 0.989 202 S CA 0.913 59.364 58.200 0.419 0.000 0.951 202 S CB -0.740 62.806 63.200 0.577 0.000 0.759 202 S HN 0.625 nan 8.310 nan 0.000 0.523 203 L N -0.504 120.886 121.223 0.279 0.000 2.616 203 L HA 0.434 5.094 4.340 0.534 0.000 0.229 203 L C 0.645 177.673 176.870 0.264 0.000 1.110 203 L CA -0.372 54.604 54.840 0.227 0.000 0.884 203 L CB -0.184 41.999 42.059 0.207 0.000 1.115 203 L HN 0.282 nan 8.230 nan 0.000 0.481 204 F N 1.417 121.458 119.950 0.152 0.000 2.529 204 F HA 0.142 5.000 4.527 0.552 0.000 0.365 204 F C 1.101 177.016 175.800 0.192 0.000 1.102 204 F CA 0.324 58.416 58.000 0.154 0.000 1.271 204 F CB 0.373 39.385 39.000 0.020 0.000 1.120 204 F HN -0.107 nan 8.300 nan 0.000 0.579 205 R N 2.944 123.109 120.500 -0.559 0.000 4.142 205 R HA 0.183 4.844 4.340 0.534 0.000 0.135 205 R C -0.653 175.294 176.300 -0.588 0.000 0.823 205 R CA 0.040 55.912 56.100 -0.381 0.000 0.963 205 R CB 0.014 30.268 30.300 -0.077 0.000 1.474 205 R HN 0.613 nan 8.270 nan 0.000 0.460 206 E N 3.099 123.056 120.200 -0.404 0.000 2.165 206 E HA 0.247 4.918 4.350 0.534 0.000 0.266 206 E C -1.988 174.560 176.600 -0.086 0.000 0.889 206 E CA -1.789 54.472 56.400 -0.232 0.000 0.756 206 E CB 2.466 32.107 29.700 -0.098 0.000 1.131 206 E HN 0.015 nan 8.360 nan 0.000 0.411 207 P HA -0.117 nan 4.420 nan 0.000 0.223 207 P C 0.438 177.876 177.300 0.230 0.000 1.151 207 P CA 0.884 64.254 63.100 0.450 0.000 0.787 207 P CB 0.476 32.443 31.700 0.445 0.000 0.788 208 E N -0.057 120.185 120.200 0.071 0.000 2.401 208 E HA -0.113 4.557 4.350 0.534 0.000 0.199 208 E C 1.798 178.352 176.600 -0.077 0.000 1.023 208 E CA 0.346 56.759 56.400 0.021 0.000 0.859 208 E CB -1.046 28.658 29.700 0.006 0.000 0.780 208 E HN 0.185 nan 8.360 nan 0.000 0.523 209 L N -0.609 120.460 121.223 -0.255 0.000 2.201 209 L HA -0.049 4.612 4.340 0.534 0.000 0.212 209 L C 0.945 177.512 176.870 -0.505 0.000 1.105 209 L CA 1.528 56.085 54.840 -0.473 0.000 0.775 209 L CB -0.121 41.467 42.059 -0.784 0.000 0.913 209 L HN 0.028 nan 8.230 nan 0.000 0.440 210 F N -0.671 119.332 119.950 0.088 0.000 2.693 210 F HA 0.255 5.101 4.527 0.531 0.000 0.303 210 F C 0.973 176.810 175.800 0.062 0.000 1.097 210 F CA -0.640 57.405 58.000 0.075 0.000 1.330 210 F CB -1.176 37.872 39.000 0.081 0.000 1.067 210 F HN -0.107 nan 8.300 nan 0.000 0.565 211 V N -0.349 119.649 119.914 0.141 0.000 2.557 211 V HA 0.437 4.878 4.120 0.534 0.000 0.301 211 V C 1.221 177.371 176.094 0.093 0.000 1.026 211 V CA 0.080 62.444 62.300 0.107 0.000 1.137 211 V CB 0.121 31.980 31.823 0.060 0.000 0.917 211 V HN 0.646 nan 8.190 nan 0.000 0.484 212 G N 2.502 111.356 108.800 0.090 0.000 2.212 212 G HA2 -0.239 4.042 3.960 0.534 0.000 0.266 212 G HA3 -0.239 4.042 3.960 0.534 0.000 0.266 212 G C 0.080 175.036 174.900 0.094 0.000 0.978 212 G CA 0.503 45.647 45.100 0.074 0.000 0.632 212 G HN 0.938 nan 8.290 nan 0.000 0.537 213 E N 0.529 120.809 120.200 0.132 0.000 2.319 213 E HA 0.470 5.141 4.350 0.534 0.000 0.268 213 E C -0.063 176.617 176.600 0.133 0.000 1.050 213 E CA 0.074 56.562 56.400 0.146 0.000 0.878 213 E CB 1.449 31.278 29.700 0.216 0.000 1.066 213 E HN 0.181 nan 8.360 nan 0.000 0.406 214 S N 1.902 117.675 115.700 0.123 0.000 2.422 214 S HA 0.317 5.107 4.470 0.534 0.000 0.298 214 S C -0.580 174.091 174.600 0.117 0.000 1.118 214 S CA -0.681 57.596 58.200 0.129 0.000 1.083 214 S CB 0.193 63.477 63.200 0.139 0.000 0.971 214 S HN 0.282 nan 8.310 nan 0.000 0.478 215 V N 5.660 125.626 119.914 0.086 0.000 2.715 215 V HA 0.616 5.056 4.120 0.534 0.000 0.310 215 V C -0.540 175.578 176.094 0.039 0.000 1.054 215 V CA -1.000 61.308 62.300 0.014 0.000 0.928 215 V CB 1.657 33.400 31.823 -0.134 0.000 1.007 215 V HN 0.821 nan 8.190 nan 0.000 0.437 216 L N 4.813 126.028 121.223 -0.014 0.000 2.316 216 L HA 0.645 5.306 4.340 0.534 0.000 0.280 216 L C -0.594 176.193 176.870 -0.138 0.000 1.006 216 L CA -0.005 54.815 54.840 -0.033 0.000 0.836 216 L CB 1.544 43.566 42.059 -0.062 0.000 1.221 216 L HN 0.454 nan 8.230 nan 0.000 0.418 217 V N 6.083 125.903 119.914 -0.157 0.000 2.406 217 V HA 0.356 4.796 4.120 0.534 0.000 0.272 217 V C -0.029 175.933 176.094 -0.219 0.000 1.043 217 V CA -0.523 61.646 62.300 -0.218 0.000 0.915 217 V CB 1.456 33.146 31.823 -0.221 0.000 0.988 217 V HN 0.513 nan 8.190 nan 0.000 0.466 218 V N 5.298 125.036 119.914 -0.294 0.000 2.328 218 V HA 0.921 5.362 4.120 0.534 0.000 0.278 218 V C 0.581 176.565 176.094 -0.183 0.000 1.021 218 V CA 0.668 62.787 62.300 -0.301 0.000 0.838 218 V CB 0.673 32.135 31.823 -0.603 0.000 0.999 218 V HN 1.218 nan 8.190 nan 0.000 0.447 219 G N 3.629 112.361 108.800 -0.112 0.000 2.359 219 G HA2 0.433 4.713 3.960 0.534 0.000 0.314 219 G HA3 0.433 4.713 3.960 0.534 0.000 0.314 219 G C -0.042 174.820 174.900 -0.064 0.000 1.364 219 G CA -0.083 44.986 45.100 -0.053 0.000 0.978 219 G HN 1.015 nan 8.290 nan 0.000 0.615 220 G N -1.106 107.668 108.800 -0.043 0.000 4.385 220 G HA2 0.742 5.022 3.960 0.534 0.000 0.283 220 G HA3 0.742 5.022 3.960 0.534 0.000 0.283 220 G C 0.393 175.247 174.900 -0.077 0.000 1.020 220 G CA 1.543 46.603 45.100 -0.067 0.000 0.790 220 G HN 1.712 nan 8.290 nan 0.000 0.420 221 A N 0.418 123.207 122.820 -0.051 0.000 2.869 221 A HA 0.779 5.419 4.320 0.534 0.000 0.244 221 A C 2.150 179.702 177.584 -0.054 0.000 1.374 221 A CA 0.802 52.805 52.037 -0.057 0.000 0.913 221 A CB 0.084 19.102 19.000 0.030 0.000 1.589 221 A HN 0.756 nan 8.150 nan 0.000 0.485 222 S N -0.317 115.377 115.700 -0.010 0.000 2.374 222 S HA -0.171 4.619 4.470 0.534 0.000 0.227 222 S C 1.907 176.545 174.600 0.063 0.000 1.037 222 S CA 2.309 60.548 58.200 0.066 0.000 1.024 222 S CB -0.819 62.512 63.200 0.219 0.000 0.861 222 S HN 0.588 nan 8.310 nan 0.000 0.456 223 S N 2.088 117.818 115.700 0.051 0.000 2.356 223 S HA 0.102 4.893 4.470 0.534 0.000 0.223 223 S C 2.384 176.942 174.600 -0.070 0.000 1.032 223 S CA 1.074 59.290 58.200 0.026 0.000 1.005 223 S CB -0.913 62.296 63.200 0.015 0.000 0.867 223 S HN 0.807 nan 8.310 nan 0.000 0.449 224 A N 2.663 125.432 122.820 -0.085 0.000 1.858 224 A HA -0.151 4.490 4.320 0.534 0.000 0.216 224 A C 1.909 179.407 177.584 -0.143 0.000 1.190 224 A CA 1.653 53.610 52.037 -0.134 0.000 0.617 224 A CB -0.776 18.157 19.000 -0.112 0.000 0.827 224 A HN 0.477 nan 8.150 nan 0.000 0.443 225 N N 0.360 118.994 118.700 -0.111 0.000 2.166 225 N HA -0.129 4.932 4.740 0.534 0.000 0.186 225 N C 1.300 176.733 175.510 -0.129 0.000 1.019 225 N CA 1.415 54.394 53.050 -0.118 0.000 0.856 225 N CB -0.474 37.953 38.487 -0.101 0.000 0.993 225 N HN 0.470 nan 8.380 nan 0.000 0.426 226 D N 0.554 120.903 120.400 -0.084 0.000 2.117 226 D HA -0.064 4.896 4.640 0.534 0.000 0.198 226 D C 2.031 178.273 176.300 -0.096 0.000 0.982 226 D CA 0.378 54.342 54.000 -0.061 0.000 0.828 226 D CB 0.085 40.964 40.800 0.131 0.000 0.967 226 D HN 0.067 nan 8.370 nan 0.000 0.464 227 L N 0.501 121.592 121.223 -0.220 0.000 2.017 227 L HA -0.159 4.502 4.340 0.534 0.000 0.208 227 L C 2.540 179.212 176.870 -0.329 0.000 1.073 227 L CA 1.022 55.603 54.840 -0.431 0.000 0.745 227 L CB -0.466 41.266 42.059 -0.545 0.000 0.894 227 L HN -0.113 nan 8.230 nan 0.000 0.432 228 V N -0.371 119.383 119.914 -0.267 0.000 2.324 228 V HA -0.355 4.086 4.120 0.534 0.000 0.250 228 V C 2.697 178.666 176.094 -0.208 0.000 1.060 228 V CA 2.206 64.367 62.300 -0.232 0.000 1.042 228 V CB -0.738 30.964 31.823 -0.202 0.000 0.650 228 V HN 0.502 nan 8.190 nan 0.000 0.450 229 R N -0.477 119.886 120.500 -0.229 0.000 2.066 229 R HA -0.175 4.486 4.340 0.534 0.000 0.232 229 R C 2.299 178.451 176.300 -0.248 0.000 1.131 229 R CA 1.995 57.938 56.100 -0.261 0.000 0.955 229 R CB -0.389 29.697 30.300 -0.356 0.000 0.851 229 R HN 0.637 nan 8.270 nan 0.000 0.432 230 H N -0.323 118.669 119.070 -0.130 0.000 2.457 230 H HA -0.017 4.865 4.556 0.542 0.000 0.294 230 H C 1.747 177.064 175.328 -0.018 0.000 1.064 230 H CA 1.487 57.506 56.048 -0.049 0.000 1.330 230 H CB 0.153 29.902 29.762 -0.022 0.000 1.395 230 H HN 0.187 nan 8.280 nan 0.000 0.541 231 L N -0.666 120.551 121.223 -0.010 0.000 2.270 231 L HA -0.065 4.595 4.340 0.534 0.000 0.210 231 L C 2.145 179.028 176.870 0.022 0.000 1.104 231 L CA 0.578 55.413 54.840 -0.008 0.000 0.804 231 L CB -0.151 41.809 42.059 -0.164 0.000 0.937 231 L HN 0.253 nan 8.230 nan 0.000 0.450 232 T N 0.875 115.417 114.554 -0.021 0.000 2.653 232 T HA -0.120 4.551 4.350 0.534 0.000 0.268 232 T C -0.594 174.212 174.700 0.177 0.000 1.035 232 T CA 1.715 63.827 62.100 0.020 0.000 1.154 232 T CB -1.090 67.750 68.868 -0.047 0.000 0.862 232 T HN 0.302 nan 8.240 nan 0.000 0.441 233 P HA 0.124 nan 4.420 nan 0.000 0.245 233 P C 1.048 178.404 177.300 0.092 0.000 1.212 233 P CA 0.685 63.844 63.100 0.099 0.000 0.774 233 P CB -0.099 31.642 31.700 0.070 0.000 0.999 234 V N -4.546 115.441 119.914 0.123 0.000 3.251 234 V HA 0.518 4.959 4.120 0.534 0.000 0.239 234 V C 1.102 177.277 176.094 0.135 0.000 1.332 234 V CA 0.274 62.645 62.300 0.119 0.000 1.224 234 V CB -0.732 31.180 31.823 0.148 0.000 1.004 234 V HN 0.016 nan 8.190 nan 0.000 0.464 235 A N 1.358 124.274 122.820 0.160 0.000 2.406 235 A HA 0.384 5.024 4.320 0.534 0.000 0.243 235 A C 0.367 178.055 177.584 0.173 0.000 1.082 235 A CA -0.031 52.099 52.037 0.156 0.000 0.786 235 A CB 0.055 19.111 19.000 0.094 0.000 1.029 235 A HN 0.562 nan 8.150 nan 0.000 0.495 236 K N 0.601 121.085 120.400 0.140 0.000 2.412 236 K HA 0.081 4.721 4.320 0.534 0.000 0.281 236 K C -0.743 175.970 176.600 0.187 0.000 1.027 236 K CA -0.004 56.362 56.287 0.133 0.000 0.989 236 K CB 0.033 32.594 32.500 0.101 0.000 0.935 236 K HN 0.802 nan 8.250 nan 0.000 0.475 237 H N 4.153 123.203 119.070 -0.034 0.000 2.610 237 H HA 0.230 5.106 4.556 0.533 0.000 0.336 237 H C -1.876 173.394 175.328 -0.097 0.000 1.087 237 H CA -1.672 54.328 56.048 -0.081 0.000 1.405 237 H CB 0.739 30.459 29.762 -0.070 0.000 1.460 237 H HN 0.556 nan 8.280 nan 0.000 0.538 238 P HA 0.322 nan 4.420 nan 0.000 0.285 238 P C -0.410 176.595 177.300 -0.492 0.000 1.285 238 P CA -0.608 62.258 63.100 -0.390 0.000 0.854 238 P CB 1.870 33.290 31.700 -0.466 0.000 1.180 239 I N 0.902 121.183 120.570 -0.481 0.000 2.396 239 I HA 0.196 4.686 4.170 0.534 0.000 0.292 239 I C -0.003 175.854 176.117 -0.432 0.000 0.999 239 I CA -0.624 60.468 61.300 -0.348 0.000 1.310 239 I CB 0.313 38.146 38.000 -0.279 0.000 1.404 239 I HN 0.262 nan 8.210 nan 0.000 0.496 240 Y N 4.443 124.658 120.300 -0.140 0.000 2.361 240 Y HA 0.444 5.315 4.550 0.533 0.000 0.332 240 Y C 0.153 175.960 175.900 -0.155 0.000 1.101 240 Y CA -0.441 57.578 58.100 -0.135 0.000 1.137 240 Y CB 1.257 39.645 38.460 -0.120 0.000 1.207 240 Y HN 0.446 nan 8.280 nan 0.000 0.463 241 Q N 1.900 121.700 119.800 0.000 0.000 2.275 241 Q HA 0.362 5.023 4.340 0.534 0.000 0.266 241 Q C -1.347 174.616 176.000 -0.063 0.000 1.002 241 Q CA -0.592 55.169 55.803 -0.070 0.000 0.761 241 Q CB 1.629 30.303 28.738 -0.106 0.000 1.255 241 Q HN 0.674 nan 8.270 nan 0.000 0.446 242 S N 5.981 121.625 115.700 -0.093 0.000 2.411 242 S HA 0.454 5.244 4.470 0.534 0.000 0.294 242 S C -0.314 174.238 174.600 -0.079 0.000 1.115 242 S CA -0.559 57.586 58.200 -0.092 0.000 1.071 242 S CB 0.041 63.163 63.200 -0.130 0.000 0.967 242 S HN 0.605 nan 8.310 nan 0.000 0.488 243 L N 4.361 125.548 121.223 -0.060 0.000 2.352 243 L HA 0.519 5.180 4.340 0.534 0.000 0.269 243 L C -0.203 176.650 176.870 -0.030 0.000 1.034 243 L CA -1.047 53.765 54.840 -0.046 0.000 0.806 243 L CB 1.275 43.304 42.059 -0.049 0.000 1.244 243 L HN 0.551 nan 8.230 nan 0.000 0.447 244 L N 1.994 123.209 121.223 -0.014 0.000 2.375 244 L HA 0.325 4.986 4.340 0.534 0.000 0.276 244 L C 0.711 177.575 176.870 -0.010 0.000 1.162 244 L CA 0.315 55.155 54.840 -0.001 0.000 0.991 244 L CB 0.223 42.295 42.059 0.020 0.000 1.315 244 L HN 1.025 nan 8.230 nan 0.000 0.431 245 G N 1.170 109.960 108.800 -0.017 0.000 2.151 245 G HA2 0.040 4.321 3.960 0.534 0.000 0.140 245 G HA3 0.040 4.321 3.960 0.534 0.000 0.140 245 G C 0.507 175.390 174.900 -0.028 0.000 1.020 245 G CA -0.256 44.832 45.100 -0.020 0.000 0.688 245 G HN 1.057 nan 8.290 nan 0.000 0.500 246 G N -1.091 107.690 108.800 -0.032 0.000 2.740 246 G HA2 0.453 4.734 3.960 0.534 0.000 0.250 246 G HA3 0.453 4.734 3.960 0.534 0.000 0.250 246 G C 0.783 175.658 174.900 -0.041 0.000 1.358 246 G CA 0.846 45.924 45.100 -0.037 0.000 0.897 246 G HN 2.221 nan 8.290 nan 0.000 0.567 247 G N -2.678 106.096 108.800 -0.044 0.000 2.788 247 G HA2 0.641 4.922 3.960 0.534 0.000 0.293 247 G HA3 0.641 4.922 3.960 0.534 0.000 0.293 247 G C -0.001 174.871 174.900 -0.047 0.000 1.392 247 G CA 0.762 45.833 45.100 -0.049 0.000 0.810 247 G HN 0.558 nan 8.290 nan 0.000 0.508 248 D N -0.723 119.647 120.400 -0.050 0.000 2.379 248 D HA 0.073 5.034 4.640 0.534 0.000 0.218 248 D C 1.092 177.361 176.300 -0.052 0.000 1.006 248 D CA 0.200 54.172 54.000 -0.046 0.000 0.893 248 D CB 0.837 41.611 40.800 -0.043 0.000 1.019 248 D HN 0.234 nan 8.370 nan 0.000 0.503 249 I N 2.606 123.139 120.570 -0.061 0.000 2.752 249 I HA -0.103 4.388 4.170 0.534 0.000 0.286 249 I C 0.307 176.378 176.117 -0.076 0.000 1.180 249 I CA 0.769 62.026 61.300 -0.071 0.000 1.404 249 I CB 0.253 38.202 38.000 -0.084 0.000 1.389 249 I HN -0.207 nan 8.210 nan 0.000 0.549 250 Q N 6.133 125.891 119.800 -0.071 0.000 2.719 250 Q HA 0.241 4.902 4.340 0.534 0.000 0.376 250 Q C -0.565 175.388 176.000 -0.078 0.000 0.856 250 Q CA -0.430 55.329 55.803 -0.073 0.000 1.038 250 Q CB 0.425 29.133 28.738 -0.051 0.000 1.418 250 Q HN 0.662 nan 8.270 nan 0.000 0.395 251 N N 0.259 118.900 118.700 -0.097 0.000 2.562 251 N HA 0.030 5.090 4.740 0.534 0.000 0.299 251 N C 1.026 176.475 175.510 -0.103 0.000 1.344 251 N CA -0.502 52.495 53.050 -0.088 0.000 0.914 251 N CB 0.683 39.120 38.487 -0.084 0.000 1.101 251 N HN 0.037 nan 8.380 nan 0.000 0.527 252 E N 0.034 120.184 120.200 -0.083 0.000 2.122 252 E HA -0.072 4.599 4.350 0.534 0.000 0.190 252 E C 1.239 177.765 176.600 -0.122 0.000 0.977 252 E CA 1.189 57.551 56.400 -0.062 0.000 0.820 252 E CB -0.082 29.617 29.700 -0.002 0.000 0.770 252 E HN 0.617 nan 8.360 nan 0.000 0.462 253 S N -0.111 115.467 115.700 -0.202 0.000 2.503 253 S HA 0.147 4.938 4.470 0.534 0.000 0.215 253 S C 0.677 174.989 174.600 -0.479 0.000 1.003 253 S CA -0.416 57.467 58.200 -0.529 0.000 0.910 253 S CB 0.310 63.194 63.200 -0.526 0.000 0.790 253 S HN 0.136 nan 8.310 nan 0.000 0.514 254 L N 1.826 122.858 121.223 -0.320 0.000 2.436 254 L HA 0.578 5.238 4.340 0.534 0.000 0.268 254 L C -1.667 175.050 176.870 -0.256 0.000 0.974 254 L CA -0.291 54.372 54.840 -0.294 0.000 0.826 254 L CB 2.138 44.064 42.059 -0.221 0.000 1.291 254 L HN -0.022 nan 8.230 nan 0.000 0.406 255 Q N 4.737 124.361 119.800 -0.292 0.000 2.558 255 Q HA 0.348 5.009 4.340 0.534 0.000 0.252 255 Q C -1.210 174.740 176.000 -0.083 0.000 1.015 255 Q CA -0.270 55.416 55.803 -0.195 0.000 0.720 255 Q CB 1.800 30.373 28.738 -0.276 0.000 1.215 255 Q HN 0.685 nan 8.270 nan 0.000 0.500 256 Q N 1.321 121.076 119.800 -0.074 0.000 2.304 256 Q HA 0.394 5.054 4.340 0.534 0.000 0.260 256 Q C 0.337 176.322 176.000 -0.025 0.000 0.965 256 Q CA -0.167 55.604 55.803 -0.053 0.000 0.898 256 Q CB 1.238 29.936 28.738 -0.067 0.000 1.196 256 Q HN 0.451 nan 8.270 nan 0.000 0.402 257 V N -0.280 119.622 119.914 -0.020 0.000 3.158 257 V HA 0.721 5.162 4.120 0.534 0.000 0.311 257 V C -2.714 173.354 176.094 -0.044 0.000 1.181 257 V CA -2.687 59.598 62.300 -0.024 0.000 1.054 257 V CB 1.854 33.668 31.823 -0.015 0.000 1.085 257 V HN 0.607 nan 8.190 nan 0.000 0.446 258 P HA 0.245 nan 4.420 nan 0.000 0.277 258 P C -0.343 176.923 177.300 -0.057 0.000 1.271 258 P CA -0.238 62.834 63.100 -0.046 0.000 0.795 258 P CB 0.393 32.069 31.700 -0.040 0.000 1.101 259 E N 0.178 120.352 120.200 -0.043 0.000 2.468 259 E HA 0.092 4.762 4.350 0.534 0.000 0.263 259 E C -0.199 176.362 176.600 -0.064 0.000 1.192 259 E CA -0.282 56.094 56.400 -0.040 0.000 1.016 259 E CB -0.051 29.645 29.700 -0.007 0.000 0.980 259 E HN 0.285 nan 8.360 nan 0.000 0.467 260 I N 1.607 122.135 120.570 -0.070 0.000 2.396 260 I HA 0.030 4.521 4.170 0.534 0.000 0.292 260 I C 0.897 176.973 176.117 -0.069 0.000 0.999 260 I CA -0.325 60.899 61.300 -0.128 0.000 1.310 260 I CB 1.534 39.407 38.000 -0.211 0.000 1.404 260 I HN 0.670 nan 8.210 nan 0.000 0.496 261 T N 2.511 117.016 114.554 -0.082 0.000 3.021 261 T HA 0.130 4.800 4.350 0.534 0.000 0.245 261 T C 0.380 175.050 174.700 -0.050 0.000 1.028 261 T CA 0.227 62.302 62.100 -0.041 0.000 1.139 261 T CB 0.172 69.024 68.868 -0.026 0.000 0.884 261 T HN 0.609 nan 8.240 nan 0.000 0.457 262 K N 0.639 120.972 120.400 -0.112 0.000 2.685 262 K HA 0.348 4.988 4.320 0.534 0.000 0.290 262 K C -2.355 174.144 176.600 -0.168 0.000 1.018 262 K CA -0.933 55.315 56.287 -0.064 0.000 0.860 262 K CB 0.157 32.606 32.500 -0.083 0.000 1.498 262 K HN 0.105 nan 8.250 nan 0.000 0.390 263 F N 1.188 121.089 119.950 -0.081 0.000 2.436 263 F HA 0.289 5.136 4.527 0.534 0.000 0.340 263 F C 0.473 176.271 175.800 -0.004 0.000 1.113 263 F CA -0.522 57.402 58.000 -0.126 0.000 1.022 263 F CB 1.476 40.270 39.000 -0.342 0.000 1.128 263 F HN 0.452 nan 8.300 nan 0.000 0.466 264 D N 5.511 126.055 120.400 0.241 0.000 2.411 264 D HA 0.230 5.190 4.640 0.534 0.000 0.225 264 D C -1.935 174.541 176.300 0.294 0.000 1.156 264 D CA -2.192 51.938 54.000 0.217 0.000 0.874 264 D CB 1.662 42.623 40.800 0.268 0.000 1.034 264 D HN 0.174 nan 8.370 nan 0.000 0.502 265 P HA -0.099 nan 4.420 nan 0.000 0.216 265 P C 1.178 178.571 177.300 0.155 0.000 1.150 265 P CA 1.148 64.392 63.100 0.239 0.000 0.837 265 P CB 0.406 32.196 31.700 0.149 0.000 0.786 266 T N -1.281 113.346 114.554 0.121 0.000 2.732 266 T HA -0.093 4.578 4.350 0.534 0.000 0.261 266 T C 1.762 176.517 174.700 0.092 0.000 1.040 266 T CA 2.154 64.304 62.100 0.084 0.000 1.145 266 T CB -1.147 67.760 68.868 0.065 0.000 0.866 266 T HN 0.290 nan 8.240 nan 0.000 0.427 267 T N -0.424 114.202 114.554 0.120 0.000 3.081 267 T HA 0.144 4.814 4.350 0.534 0.000 0.255 267 T C 0.783 175.566 174.700 0.139 0.000 1.113 267 T CA -0.158 62.008 62.100 0.109 0.000 1.082 267 T CB -0.275 68.659 68.868 0.110 0.000 0.939 267 T HN 0.357 nan 8.240 nan 0.000 0.506 268 R N 1.364 121.995 120.500 0.218 0.000 3.416 268 R HA -0.128 4.532 4.340 0.534 0.000 0.263 268 R C -0.851 175.648 176.300 0.332 0.000 1.053 268 R CA 0.634 56.955 56.100 0.369 0.000 0.705 268 R CB -2.157 28.264 30.300 0.202 0.000 1.124 268 R HN 0.677 nan 8.270 nan 0.000 0.444 269 E N 0.366 120.701 120.200 0.226 0.000 2.227 269 E HA 0.541 5.211 4.350 0.534 0.000 0.268 269 E C 0.108 176.720 176.600 0.021 0.000 0.990 269 E CA -0.793 55.647 56.400 0.067 0.000 0.856 269 E CB 1.344 31.041 29.700 -0.005 0.000 1.159 269 E HN 0.152 nan 8.360 nan 0.000 0.401 270 I N 2.545 123.008 120.570 -0.178 0.000 2.410 270 I HA 0.227 4.718 4.170 0.534 0.000 0.286 270 I C -1.169 174.779 176.117 -0.281 0.000 1.009 270 I CA -0.824 60.279 61.300 -0.327 0.000 1.111 270 I CB 0.691 38.399 38.000 -0.487 0.000 1.262 270 I HN 0.385 nan 8.210 nan 0.000 0.443 271 Y N 6.471 126.571 120.300 -0.333 0.000 2.350 271 Y HA 0.485 5.355 4.550 0.534 0.000 0.340 271 Y C 0.055 175.816 175.900 -0.231 0.000 1.006 271 Y CA -0.541 57.423 58.100 -0.226 0.000 1.166 271 Y CB 0.865 39.231 38.460 -0.157 0.000 1.168 271 Y HN 0.323 nan 8.280 nan 0.000 0.502 272 L N 3.651 124.823 121.223 -0.084 0.000 2.322 272 L HA 0.419 5.080 4.340 0.534 0.000 0.279 272 L C 0.318 177.163 176.870 -0.042 0.000 1.036 272 L CA -1.278 53.508 54.840 -0.091 0.000 0.807 272 L CB 1.240 43.226 42.059 -0.123 0.000 1.226 272 L HN 0.499 nan 8.230 nan 0.000 0.433 273 K N 1.887 122.266 120.400 -0.035 0.000 2.511 273 K HA 0.038 4.678 4.320 0.534 0.000 0.277 273 K C 0.831 177.418 176.600 -0.022 0.000 1.025 273 K CA 1.216 57.491 56.287 -0.019 0.000 1.112 273 K CB 0.049 32.538 32.500 -0.019 0.000 0.859 273 K HN 0.925 nan 8.250 nan 0.000 0.485 274 G N 2.489 111.282 108.800 -0.012 0.000 2.138 274 G HA2 -0.154 4.126 3.960 0.534 0.000 0.193 274 G HA3 -0.154 4.126 3.960 0.534 0.000 0.193 274 G C 0.708 175.599 174.900 -0.016 0.000 0.998 274 G CA 0.096 45.187 45.100 -0.015 0.000 0.668 274 G HN 1.394 nan 8.290 nan 0.000 0.516 275 G N -0.462 108.336 108.800 -0.003 0.000 2.245 275 G HA2 -0.183 4.098 3.960 0.534 0.000 0.264 275 G HA3 -0.183 4.098 3.960 0.534 0.000 0.264 275 G C 0.609 175.476 174.900 -0.054 0.000 0.985 275 G CA 1.286 46.385 45.100 -0.001 0.000 0.625 275 G HN 1.798 nan 8.290 nan 0.000 0.536 276 K N 0.848 121.205 120.400 -0.072 0.000 2.451 276 K HA 0.484 5.125 4.320 0.534 0.000 0.280 276 K C 0.001 176.482 176.600 -0.198 0.000 1.020 276 K CA 0.138 56.356 56.287 -0.115 0.000 1.008 276 K CB 0.781 33.224 32.500 -0.095 0.000 0.917 276 K HN 0.406 nan 8.250 nan 0.000 0.478 277 V N 6.145 125.903 119.914 -0.262 0.000 2.656 277 V HA 0.448 4.889 4.120 0.534 0.000 0.307 277 V C -0.396 175.493 176.094 -0.342 0.000 1.051 277 V CA -0.923 61.132 62.300 -0.409 0.000 0.893 277 V CB 1.631 33.120 31.823 -0.557 0.000 0.999 277 V HN 0.672 nan 8.190 nan 0.000 0.426 278 L N 3.884 124.886 121.223 -0.368 0.000 2.334 278 L HA 0.844 5.504 4.340 0.534 0.000 0.276 278 L C -0.017 176.702 176.870 -0.251 0.000 1.014 278 L CA -0.167 54.462 54.840 -0.352 0.000 0.815 278 L CB 2.282 44.080 42.059 -0.435 0.000 1.268 278 L HN 0.871 nan 8.230 nan 0.000 0.428 279 S N 0.425 116.008 115.700 -0.195 0.000 2.588 279 S HA 0.498 5.288 4.470 0.534 0.000 0.275 279 S C -0.355 174.218 174.600 -0.045 0.000 1.130 279 S CA -0.815 57.332 58.200 -0.087 0.000 0.855 279 S CB 1.916 65.074 63.200 -0.071 0.000 1.116 279 S HN 0.694 nan 8.310 nan 0.000 0.472 280 N N -0.162 118.547 118.700 0.015 0.000 2.741 280 N HA -0.108 4.953 4.740 0.534 0.000 0.250 280 N C -0.798 174.743 175.510 0.053 0.000 1.115 280 N CA 0.656 53.728 53.050 0.036 0.000 0.724 280 N CB -1.269 37.234 38.487 0.027 0.000 1.090 280 N HN 0.700 nan 8.380 nan 0.000 0.558 281 I N 1.429 122.039 120.570 0.067 0.000 2.379 281 I HA 0.045 4.536 4.170 0.534 0.000 0.290 281 I C 1.552 177.749 176.117 0.133 0.000 1.063 281 I CA 0.045 61.398 61.300 0.088 0.000 1.351 281 I CB 0.697 38.743 38.000 0.076 0.000 1.410 281 I HN 0.009 nan 8.210 nan 0.000 0.505 282 D N 6.023 126.493 120.400 0.117 0.000 2.162 282 D HA -0.013 4.947 4.640 0.534 0.000 0.203 282 D C 0.572 176.960 176.300 0.146 0.000 0.967 282 D CA 1.133 55.204 54.000 0.119 0.000 0.840 282 D CB 0.561 41.434 40.800 0.120 0.000 0.972 282 D HN 0.424 nan 8.370 nan 0.000 0.482 283 R N 0.465 121.052 120.500 0.146 0.000 2.574 283 R HA 0.474 5.135 4.340 0.534 0.000 0.288 283 R C -1.018 175.338 176.300 0.093 0.000 1.004 283 R CA -0.626 55.560 56.100 0.144 0.000 0.895 283 R CB 2.589 32.980 30.300 0.151 0.000 1.191 283 R HN -0.209 nan 8.270 nan 0.000 0.444 284 V N 5.090 125.085 119.914 0.136 0.000 2.357 284 V HA 0.470 4.911 4.120 0.534 0.000 0.284 284 V C 0.211 176.327 176.094 0.035 0.000 1.018 284 V CA -0.588 61.762 62.300 0.084 0.000 0.841 284 V CB 1.600 33.558 31.823 0.225 0.000 0.991 284 V HN 0.563 nan 8.190 nan 0.000 0.437 285 I N 5.329 125.836 120.570 -0.105 0.000 2.359 285 I HA 0.349 4.839 4.170 0.534 0.000 0.284 285 I C -0.823 175.191 176.117 -0.172 0.000 1.018 285 I CA -0.623 60.612 61.300 -0.108 0.000 1.173 285 I CB 0.980 38.837 38.000 -0.238 0.000 1.326 285 I HN 0.488 nan 8.210 nan 0.000 0.462 286 Y N 4.966 125.225 120.300 -0.070 0.000 2.584 286 Y HA 0.072 4.941 4.550 0.532 0.000 0.351 286 Y C 0.679 176.433 175.900 -0.243 0.000 1.030 286 Y CA 0.126 58.178 58.100 -0.079 0.000 1.332 286 Y CB 0.598 39.073 38.460 0.026 0.000 1.148 286 Y HN 0.589 nan 8.280 nan 0.000 0.528 287 C N 2.424 121.644 119.300 -0.132 0.000 2.429 287 C HA 0.108 4.888 4.460 0.534 0.000 0.310 287 C C 1.420 176.394 174.990 -0.027 0.000 1.446 287 C CA -0.287 58.628 59.018 -0.171 0.000 1.747 287 C CB -1.774 25.870 27.740 -0.159 0.000 2.865 287 C HN 0.917 nan 8.230 nan 0.000 0.554 288 T N -1.964 112.643 114.554 0.088 0.000 3.206 288 T HA 0.475 5.146 4.350 0.534 0.000 0.253 288 T C 1.087 175.984 174.700 0.328 0.000 1.042 288 T CA 0.643 62.891 62.100 0.248 0.000 0.931 288 T CB 0.120 69.197 68.868 0.348 0.000 1.029 288 T HN 1.006 nan 8.240 nan 0.000 0.564 289 G N 0.986 109.902 108.800 0.192 0.000 2.584 289 G HA2 -0.067 4.214 3.960 0.534 0.000 0.229 289 G HA3 -0.067 4.214 3.960 0.534 0.000 0.229 289 G C -0.953 173.997 174.900 0.084 0.000 1.320 289 G CA -0.420 44.834 45.100 0.256 0.000 0.891 289 G HN 0.458 nan 8.290 nan 0.000 0.573 290 Y N -1.503 119.016 120.300 0.365 0.000 2.698 290 Y HA 0.804 5.673 4.550 0.533 0.000 0.332 290 Y C 0.626 176.633 175.900 0.178 0.000 1.119 290 Y CA -1.058 57.216 58.100 0.290 0.000 1.109 290 Y CB 1.307 39.953 38.460 0.310 0.000 1.308 290 Y HN 0.591 nan 8.280 nan 0.000 0.499 291 L N 0.583 121.978 121.223 0.287 0.000 2.342 291 L HA 0.475 5.135 4.340 0.534 0.000 0.271 291 L C -1.206 175.732 176.870 0.114 0.000 1.008 291 L CA -1.054 53.892 54.840 0.178 0.000 0.818 291 L CB 1.389 43.546 42.059 0.163 0.000 1.296 291 L HN 0.511 nan 8.230 nan 0.000 0.427 292 Y N 0.727 121.073 120.300 0.076 0.000 2.379 292 Y HA 0.290 5.162 4.550 0.537 0.000 0.337 292 Y C 0.681 176.598 175.900 0.029 0.000 1.238 292 Y CA 0.550 58.677 58.100 0.044 0.000 1.405 292 Y CB 1.392 39.842 38.460 -0.017 0.000 1.310 292 Y HN 0.459 nan 8.280 nan 0.000 0.569 293 S N 0.913 116.712 115.700 0.164 0.000 2.546 293 S HA 0.645 5.436 4.470 0.534 0.000 0.272 293 S C -1.736 172.890 174.600 0.043 0.000 1.140 293 S CA -0.688 57.552 58.200 0.068 0.000 0.920 293 S CB 0.930 64.139 63.200 0.014 0.000 1.083 293 S HN 0.345 nan 8.310 nan 0.000 0.476 294 V N 6.840 126.747 119.914 -0.013 0.000 2.384 294 V HA 0.378 4.819 4.120 0.534 0.000 0.257 294 V C -2.009 173.920 176.094 -0.277 0.000 0.969 294 V CA -1.189 61.091 62.300 -0.034 0.000 0.910 294 V CB 1.264 33.190 31.823 0.171 0.000 1.150 294 V HN 0.783 nan 8.190 nan 0.000 0.481 295 P HA 0.098 nan 4.420 nan 0.000 0.261 295 P C -0.481 176.391 177.300 -0.712 0.000 1.650 295 P CA 0.286 63.041 63.100 -0.575 0.000 0.846 295 P CB -0.590 30.813 31.700 -0.495 0.000 1.758 296 F N 0.015 119.976 119.950 0.018 0.000 2.434 296 F HA 0.363 5.209 4.527 0.533 0.000 0.355 296 F C -1.368 174.447 175.800 0.026 0.000 1.115 296 F CA -2.790 55.215 58.000 0.009 0.000 1.010 296 F CB 1.475 40.465 39.000 -0.016 0.000 1.234 296 F HN -0.172 nan 8.300 nan 0.000 0.439 297 P HA -0.282 nan 4.420 nan 0.000 0.221 297 P C 1.442 178.811 177.300 0.115 0.000 1.160 297 P CA 2.064 65.227 63.100 0.105 0.000 0.933 297 P CB 0.154 31.907 31.700 0.090 0.000 0.793 298 S N -1.714 114.068 115.700 0.135 0.000 2.500 298 S HA -0.042 4.749 4.470 0.534 0.000 0.239 298 S C 1.687 176.376 174.600 0.148 0.000 0.989 298 S CA 0.846 59.123 58.200 0.129 0.000 0.951 298 S CB -0.675 62.604 63.200 0.131 0.000 0.759 298 S HN 0.124 nan 8.310 nan 0.000 0.523 299 L N -0.178 121.147 121.223 0.169 0.000 2.425 299 L HA 0.274 4.934 4.340 0.534 0.000 0.215 299 L C 2.503 179.451 176.870 0.130 0.000 1.065 299 L CA 0.610 55.545 54.840 0.158 0.000 0.842 299 L CB -0.419 41.753 42.059 0.189 0.000 1.033 299 L HN 0.266 nan 8.230 nan 0.000 0.474 300 A N 1.327 124.216 122.820 0.115 0.000 2.014 300 A HA -0.164 4.476 4.320 0.534 0.000 0.218 300 A C 2.255 179.878 177.584 0.066 0.000 1.163 300 A CA 1.370 53.452 52.037 0.074 0.000 0.652 300 A CB -0.299 18.728 19.000 0.045 0.000 0.808 300 A HN 0.463 nan 8.150 nan 0.000 0.449 301 K N 0.093 120.537 120.400 0.074 0.000 2.217 301 K HA 0.054 4.695 4.320 0.534 0.000 0.202 301 K C 0.101 176.744 176.600 0.072 0.000 1.051 301 K CA 0.292 56.618 56.287 0.064 0.000 0.952 301 K CB -0.634 31.904 32.500 0.063 0.000 0.736 301 K HN 0.391 nan 8.250 nan 0.000 0.453 302 L N 2.710 123.989 121.223 0.094 0.000 2.698 302 L HA 0.021 4.681 4.340 0.534 0.000 0.272 302 L C 1.032 177.959 176.870 0.095 0.000 1.154 302 L CA 0.241 55.149 54.840 0.113 0.000 0.964 302 L CB 0.205 42.360 42.059 0.161 0.000 1.272 302 L HN 0.253 nan 8.230 nan 0.000 0.483 303 K N 1.030 121.477 120.400 0.078 0.000 2.399 303 K HA 0.053 4.693 4.320 0.534 0.000 0.196 303 K C 0.916 177.551 176.600 0.058 0.000 1.103 303 K CA 0.021 56.343 56.287 0.057 0.000 0.986 303 K CB 0.621 33.145 32.500 0.040 0.000 0.952 303 K HN 0.692 nan 8.250 nan 0.000 0.541 304 S N 1.867 117.611 115.700 0.074 0.000 2.549 304 S HA 0.064 4.855 4.470 0.534 0.000 0.286 304 S C -2.055 172.598 174.600 0.089 0.000 1.314 304 S CA -1.044 57.199 58.200 0.072 0.000 1.062 304 S CB 0.929 64.173 63.200 0.074 0.000 0.865 304 S HN -0.145 nan 8.310 nan 0.000 0.498 305 P HA -0.234 nan 4.420 nan 0.000 0.218 305 P C 1.553 178.948 177.300 0.159 0.000 1.152 305 P CA 1.750 64.909 63.100 0.097 0.000 0.857 305 P CB -0.010 31.735 31.700 0.076 0.000 0.787 306 E N -1.165 119.108 120.200 0.122 0.000 2.285 306 E HA -0.076 4.595 4.350 0.534 0.000 0.194 306 E C 1.326 177.993 176.600 0.113 0.000 0.997 306 E CA 1.840 58.305 56.400 0.108 0.000 0.845 306 E CB -1.064 28.678 29.700 0.070 0.000 0.782 306 E HN 0.338 nan 8.360 nan 0.000 0.491 307 T N -1.216 113.434 114.554 0.160 0.000 2.975 307 T HA 0.101 4.771 4.350 0.534 0.000 0.257 307 T C 0.821 175.736 174.700 0.358 0.000 1.003 307 T CA -0.378 61.872 62.100 0.249 0.000 0.932 307 T CB -0.063 68.947 68.868 0.237 0.000 1.087 307 T HN 0.198 nan 8.240 nan 0.000 0.512 308 K N 1.231 121.784 120.400 0.255 0.000 2.414 308 K HA 0.322 4.963 4.320 0.534 0.000 0.272 308 K C 0.278 177.028 176.600 0.251 0.000 0.993 308 K CA -0.344 56.069 56.287 0.211 0.000 0.964 308 K CB 0.908 33.471 32.500 0.106 0.000 0.925 308 K HN 0.153 nan 8.250 nan 0.000 0.487 309 L N 0.977 122.294 121.223 0.157 0.000 2.433 309 L HA 0.290 4.950 4.340 0.534 0.000 0.200 309 L C 0.404 177.247 176.870 -0.045 0.000 1.059 309 L CA -0.133 54.760 54.840 0.088 0.000 0.835 309 L CB 0.344 42.459 42.059 0.093 0.000 1.076 309 L HN 0.665 nan 8.230 nan 0.000 0.481 310 I N 0.060 120.610 120.570 -0.034 0.000 2.647 310 I HA 0.205 4.695 4.170 0.534 0.000 0.295 310 I C -0.581 175.488 176.117 -0.080 0.000 1.078 310 I CA -0.293 60.950 61.300 -0.095 0.000 1.048 310 I CB 1.771 39.751 38.000 -0.034 0.000 1.239 310 I HN 0.137 nan 8.210 nan 0.000 0.421 311 D N 2.340 122.669 120.400 -0.118 0.000 3.054 311 D HA 0.019 4.979 4.640 0.534 0.000 0.209 311 D C 0.630 176.906 176.300 -0.040 0.000 1.527 311 D CA 0.131 54.087 54.000 -0.073 0.000 1.427 311 D CB -0.110 40.633 40.800 -0.094 0.000 1.059 311 D HN 0.413 nan 8.370 nan 0.000 0.243 312 D N -0.859 119.519 120.400 -0.037 0.000 2.349 312 D HA 0.244 5.205 4.640 0.534 0.000 0.214 312 D C 1.639 177.949 176.300 0.017 0.000 1.063 312 D CA 0.563 54.563 54.000 0.001 0.000 0.847 312 D CB 0.335 41.140 40.800 0.009 0.000 0.933 312 D HN 0.636 nan 8.370 nan 0.000 0.513 313 G N 0.408 109.210 108.800 0.004 0.000 2.157 313 G HA2 -0.352 3.928 3.960 0.534 0.000 0.248 313 G HA3 -0.352 3.928 3.960 0.534 0.000 0.248 313 G C 1.167 176.156 174.900 0.149 0.000 0.979 313 G CA 0.806 45.951 45.100 0.076 0.000 0.650 313 G HN 0.638 nan 8.290 nan 0.000 0.529 314 S N 0.160 115.914 115.700 0.090 0.000 2.453 314 S HA 0.275 5.066 4.470 0.534 0.000 0.231 314 S C 0.897 175.598 174.600 0.168 0.000 1.005 314 S CA 1.574 59.866 58.200 0.154 0.000 0.949 314 S CB -0.260 63.025 63.200 0.142 0.000 0.774 314 S HN 1.933 nan 8.310 nan 0.000 0.510 315 H N -2.234 116.680 119.070 -0.259 0.000 2.868 315 H HA 0.489 5.365 4.556 0.534 0.000 0.278 315 H C -2.082 172.944 175.328 -0.504 0.000 1.454 315 H CA -0.897 54.722 56.048 -0.715 0.000 1.145 315 H CB 0.705 29.998 29.762 -0.783 0.000 1.808 315 H HN -0.015 nan 8.280 nan 0.000 0.500 316 V N 1.817 121.421 119.914 -0.518 0.000 2.394 316 V HA 0.226 4.666 4.120 0.534 0.000 0.282 316 V C 0.052 175.891 176.094 -0.425 0.000 1.031 316 V CA -0.337 61.694 62.300 -0.448 0.000 0.881 316 V CB 0.689 32.234 31.823 -0.463 0.000 0.982 316 V HN 0.763 nan 8.190 nan 0.000 0.451 317 H N 4.659 123.437 119.070 -0.486 0.000 2.495 317 H HA 0.397 5.274 4.556 0.534 0.000 0.350 317 H C 0.856 176.219 175.328 0.058 0.000 1.202 317 H CA 0.174 56.085 56.048 -0.228 0.000 1.322 317 H CB 0.656 30.325 29.762 -0.155 0.000 1.544 317 H HN 0.700 nan 8.280 nan 0.000 0.565 318 N N 0.537 119.110 118.700 -0.212 0.000 2.735 318 N HA -0.162 4.899 4.740 0.534 0.000 0.248 318 N C -1.185 174.459 175.510 0.222 0.000 1.083 318 N CA 1.080 54.162 53.050 0.053 0.000 0.703 318 N CB -1.570 37.014 38.487 0.161 0.000 1.005 318 N HN 0.330 nan 8.380 nan 0.000 0.550 319 V N -1.315 118.758 119.914 0.264 0.000 2.304 319 V HA 0.379 4.820 4.120 0.534 0.000 0.278 319 V C 0.240 176.516 176.094 0.303 0.000 1.018 319 V CA -1.236 61.248 62.300 0.306 0.000 0.814 319 V CB 1.091 33.027 31.823 0.189 0.000 1.021 319 V HN 0.195 nan 8.190 nan 0.000 0.440 320 Y N 5.899 126.287 120.300 0.146 0.000 2.729 320 Y HA 0.185 5.056 4.550 0.535 0.000 0.331 320 Y C 1.204 176.889 175.900 -0.359 0.000 1.208 320 Y CA 0.524 58.531 58.100 -0.156 0.000 1.521 320 Y CB 0.344 38.809 38.460 0.009 0.000 1.233 320 Y HN 0.927 nan 8.280 nan 0.000 0.539 321 Q N 5.488 124.159 119.800 -1.880 0.000 2.481 321 Q HA -0.325 4.336 4.340 0.534 0.000 0.258 321 Q C 0.226 176.042 176.000 -0.307 0.000 0.961 321 Q CA 1.527 56.621 55.803 -1.181 0.000 1.121 321 Q CB -2.079 26.229 28.738 -0.717 0.000 1.503 321 Q HN 1.146 nan 8.270 nan 0.000 0.544 322 H N -3.680 115.412 119.070 0.038 0.000 3.237 322 H HA -0.220 4.657 4.556 0.535 0.000 0.231 322 H C 1.097 176.470 175.328 0.074 0.000 1.148 322 H CA 1.578 57.749 56.048 0.205 0.000 1.155 322 H CB -1.547 28.322 29.762 0.179 0.000 1.210 322 H HN 0.488 nan 8.280 nan 0.000 0.317 323 I N -1.175 119.445 120.570 0.083 0.000 3.632 323 I HA 0.076 4.566 4.170 0.534 0.000 0.246 323 I C 0.456 176.534 176.117 -0.066 0.000 1.125 323 I CA 0.114 61.352 61.300 -0.104 0.000 1.519 323 I CB 0.134 37.840 38.000 -0.490 0.000 1.555 323 I HN -0.148 nan 8.210 nan 0.000 0.452 324 F N 1.469 121.560 119.950 0.235 0.000 2.445 324 F HA 0.182 5.030 4.527 0.536 0.000 0.359 324 F C 0.020 176.048 175.800 0.381 0.000 1.101 324 F CA -0.555 57.629 58.000 0.307 0.000 1.177 324 F CB -0.224 38.937 39.000 0.268 0.000 1.110 324 F HN 0.011 nan 8.300 nan 0.000 0.522 325 Y N 4.865 125.436 120.300 0.452 0.000 2.770 325 Y HA 0.027 4.897 4.550 0.535 0.000 0.342 325 Y C 1.172 177.272 175.900 0.334 0.000 1.221 325 Y CA -0.602 57.724 58.100 0.377 0.000 1.560 325 Y CB 0.011 38.707 38.460 0.393 0.000 1.213 325 Y HN 0.653 nan 8.280 nan 0.000 0.525 326 I N 7.735 128.320 120.570 0.024 0.000 2.151 326 I HA -0.295 4.195 4.170 0.534 0.000 0.243 326 I C -0.546 175.467 176.117 -0.174 0.000 1.080 326 I CA 1.330 62.605 61.300 -0.041 0.000 1.339 326 I CB -1.355 36.640 38.000 -0.007 0.000 1.039 326 I HN 0.535 nan 8.210 nan 0.000 0.409 327 P HA -0.130 nan 4.420 nan 0.000 0.216 327 P C 0.176 177.449 177.300 -0.045 0.000 1.150 327 P CA 1.497 64.419 63.100 -0.297 0.000 0.837 327 P CB 0.065 31.490 31.700 -0.458 0.000 0.786 328 D N -2.127 118.336 120.400 0.105 0.000 2.328 328 D HA 0.101 5.061 4.640 0.534 0.000 0.243 328 D C -2.195 174.406 176.300 0.502 0.000 1.324 328 D CA -2.047 52.176 54.000 0.372 0.000 0.966 328 D CB 0.945 42.085 40.800 0.568 0.000 1.324 328 D HN -0.024 nan 8.370 nan 0.000 0.549 329 P HA -0.083 nan 4.420 nan 0.000 0.236 329 P C 0.968 178.661 177.300 0.655 0.000 1.172 329 P CA 0.667 64.077 63.100 0.517 0.000 0.759 329 P CB -0.230 31.669 31.700 0.331 0.000 0.843 330 T N -3.582 111.268 114.554 0.494 0.000 3.148 330 T HA 0.139 4.809 4.350 0.534 0.000 0.253 330 T C 0.503 175.311 174.700 0.180 0.000 1.134 330 T CA -0.202 62.067 62.100 0.282 0.000 1.051 330 T CB -0.408 68.645 68.868 0.309 0.000 0.959 330 T HN -0.048 nan 8.240 nan 0.000 0.525 331 L N 1.582 122.999 121.223 0.324 0.000 2.325 331 L HA 0.838 5.498 4.340 0.534 0.000 0.281 331 L C -0.623 176.391 176.870 0.240 0.000 1.004 331 L CA -1.058 53.753 54.840 -0.048 0.000 0.823 331 L CB 1.214 43.138 42.059 -0.225 0.000 1.236 331 L HN 0.258 nan 8.230 nan 0.000 0.415 332 A N 3.993 126.855 122.820 0.070 0.000 2.532 332 A HA 0.886 5.526 4.320 0.534 0.000 0.290 332 A C -1.694 175.763 177.584 -0.211 0.000 1.143 332 A CA -0.482 51.573 52.037 0.031 0.000 0.728 332 A CB 1.105 19.948 19.000 -0.263 0.000 1.317 332 A HN 0.534 nan 8.150 nan 0.000 0.414 333 F N -0.260 119.599 119.950 -0.152 0.000 2.565 333 F HA 0.613 5.460 4.527 0.533 0.000 0.313 333 F C -0.330 175.396 175.800 -0.124 0.000 1.091 333 F CA -0.780 57.158 58.000 -0.102 0.000 0.915 333 F CB 2.694 41.669 39.000 -0.042 0.000 1.208 333 F HN 0.327 nan 8.300 nan 0.000 0.453 334 V N 1.464 121.428 119.914 0.083 0.000 2.588 334 V HA 0.723 5.164 4.120 0.534 0.000 0.304 334 V C 0.274 176.433 176.094 0.109 0.000 1.042 334 V CA -0.348 61.983 62.300 0.053 0.000 0.877 334 V CB 1.278 33.095 31.823 -0.010 0.000 0.996 334 V HN 1.026 nan 8.190 nan 0.000 0.425 335 G N 3.434 112.308 108.800 0.124 0.000 2.163 335 G HA2 -0.182 4.098 3.960 0.534 0.000 0.213 335 G HA3 -0.182 4.098 3.960 0.534 0.000 0.213 335 G C 0.463 175.478 174.900 0.192 0.000 0.991 335 G CA 0.205 45.402 45.100 0.162 0.000 0.653 335 G HN 0.618 nan 8.290 nan 0.000 0.518 336 L N 0.625 121.879 121.223 0.050 0.000 2.313 336 L HA 0.362 5.023 4.340 0.534 0.000 0.214 336 L C 2.185 178.916 176.870 -0.232 0.000 1.119 336 L CA 0.650 55.388 54.840 -0.170 0.000 0.809 336 L CB -0.469 41.229 42.059 -0.602 0.000 0.933 336 L HN 0.515 nan 8.230 nan 0.000 0.449 337 A N 0.816 123.570 122.820 -0.111 0.000 2.561 337 A HA 0.188 4.829 4.320 0.534 0.000 0.234 337 A C -0.388 177.216 177.584 0.032 0.000 1.055 337 A CA 0.167 52.146 52.037 -0.097 0.000 0.756 337 A CB 0.029 18.980 19.000 -0.083 0.000 0.986 337 A HN 0.125 nan 8.150 nan 0.000 0.505 338 L N 1.223 122.457 121.223 0.019 0.000 2.342 338 L HA 0.509 5.169 4.340 0.534 0.000 0.271 338 L C 0.547 177.455 176.870 0.063 0.000 1.008 338 L CA 0.071 54.917 54.840 0.009 0.000 0.818 338 L CB 0.797 42.791 42.059 -0.108 0.000 1.296 338 L HN 0.961 nan 8.230 nan 0.000 0.427 339 H N 0.240 119.463 119.070 0.254 0.000 2.826 339 H HA -0.089 4.787 4.556 0.534 0.000 0.306 339 H C -0.385 175.089 175.328 0.242 0.000 1.235 339 H CA 0.611 56.812 56.048 0.255 0.000 1.150 339 H CB -1.281 28.607 29.762 0.210 0.000 1.409 339 H HN 0.374 nan 8.280 nan 0.000 0.420 340 V N -4.315 115.787 119.914 0.314 0.000 3.145 340 V HA 0.736 5.176 4.120 0.534 0.000 0.311 340 V C 0.358 176.593 176.094 0.236 0.000 1.238 340 V CA -0.981 61.478 62.300 0.265 0.000 1.066 340 V CB 2.312 34.246 31.823 0.186 0.000 1.144 340 V HN -0.039 nan 8.190 nan 0.000 0.465 341 V N 1.979 122.037 119.914 0.240 0.000 2.304 341 V HA 0.305 4.746 4.120 0.534 0.000 0.269 341 V C -1.438 174.736 176.094 0.134 0.000 1.036 341 V CA -1.130 61.266 62.300 0.159 0.000 0.840 341 V CB 0.363 32.342 31.823 0.259 0.000 1.036 341 V HN 0.852 nan 8.190 nan 0.000 0.466 342 P HA -0.211 nan 4.420 nan 0.000 0.216 342 P C 1.583 179.073 177.300 0.317 0.000 1.167 342 P CA 1.830 65.057 63.100 0.211 0.000 0.933 342 P CB -0.016 31.829 31.700 0.240 0.000 0.793 343 F N -1.454 118.468 119.950 -0.046 0.000 2.065 343 F HA -0.110 4.732 4.527 0.526 0.000 0.298 343 F C -0.277 175.516 175.800 -0.012 0.000 1.112 343 F CA 1.337 59.216 58.000 -0.202 0.000 1.212 343 F CB -3.110 35.468 39.000 -0.702 0.000 0.975 343 F HN 0.112 nan 8.300 nan 0.000 0.476 344 P HA -0.083 nan 4.420 nan 0.000 0.216 344 P C 1.690 179.052 177.300 0.104 0.000 1.153 344 P CA 2.143 65.342 63.100 0.166 0.000 0.848 344 P CB -0.273 31.532 31.700 0.176 0.000 0.787 345 T N -1.094 113.519 114.554 0.100 0.000 2.746 345 T HA -0.090 4.581 4.350 0.534 0.000 0.267 345 T C 1.966 176.768 174.700 0.170 0.000 1.039 345 T CA 1.657 63.817 62.100 0.100 0.000 1.142 345 T CB -0.860 68.077 68.868 0.116 0.000 0.866 345 T HN 0.081 nan 8.240 nan 0.000 0.444 346 S N 0.934 116.761 115.700 0.211 0.000 2.406 346 S HA -0.085 4.706 4.470 0.534 0.000 0.228 346 S C 2.132 176.862 174.600 0.217 0.000 1.020 346 S CA 0.770 59.096 58.200 0.210 0.000 0.965 346 S CB -0.249 63.092 63.200 0.234 0.000 0.798 346 S HN 0.540 nan 8.310 nan 0.000 0.488 347 Q N 1.081 121.049 119.800 0.280 0.000 2.079 347 Q HA -0.074 4.587 4.340 0.534 0.000 0.200 347 Q C 2.194 178.346 176.000 0.253 0.000 0.974 347 Q CA 1.290 57.284 55.803 0.317 0.000 0.840 347 Q CB -0.330 28.636 28.738 0.379 0.000 0.898 347 Q HN 0.539 nan 8.270 nan 0.000 0.430 348 A N 0.718 123.632 122.820 0.156 0.000 1.908 348 A HA -0.269 4.371 4.320 0.534 0.000 0.218 348 A C 1.965 179.608 177.584 0.097 0.000 1.181 348 A CA 1.777 53.858 52.037 0.074 0.000 0.627 348 A CB -0.606 18.363 19.000 -0.051 0.000 0.818 348 A HN 0.555 nan 8.150 nan 0.000 0.445 349 Q N -0.747 119.128 119.800 0.126 0.000 2.046 349 Q HA -0.076 4.584 4.340 0.534 0.000 0.200 349 Q C 2.486 178.542 176.000 0.094 0.000 0.975 349 Q CA 1.288 57.172 55.803 0.135 0.000 0.836 349 Q CB -0.413 28.404 28.738 0.132 0.000 0.896 349 Q HN 0.674 nan 8.270 nan 0.000 0.428 350 A N 1.435 124.299 122.820 0.073 0.000 1.883 350 A HA -0.204 4.437 4.320 0.534 0.000 0.217 350 A C 2.343 179.928 177.584 0.002 0.000 1.186 350 A CA 1.817 53.843 52.037 -0.018 0.000 0.624 350 A CB -0.921 18.077 19.000 -0.003 0.000 0.822 350 A HN 0.413 nan 8.150 nan 0.000 0.444 351 A N -1.163 121.773 122.820 0.193 0.000 1.883 351 A HA -0.071 4.569 4.320 0.534 0.000 0.217 351 A C 2.070 179.789 177.584 0.224 0.000 1.186 351 A CA 1.795 53.994 52.037 0.271 0.000 0.624 351 A CB -0.776 18.462 19.000 0.396 0.000 0.822 351 A HN 0.696 nan 8.150 nan 0.000 0.444 352 F N 0.365 120.359 119.950 0.074 0.000 2.102 352 F HA -0.138 4.709 4.527 0.533 0.000 0.298 352 F C 1.880 177.740 175.800 0.100 0.000 1.105 352 F CA 1.567 59.635 58.000 0.113 0.000 1.239 352 F CB -0.612 38.473 39.000 0.142 0.000 0.991 352 F HN 0.205 nan 8.300 nan 0.000 0.474 353 L N 1.024 122.190 121.223 -0.095 0.000 2.012 353 L HA -0.103 4.558 4.340 0.534 0.000 0.210 353 L C 2.408 179.064 176.870 -0.357 0.000 1.073 353 L CA 2.303 56.887 54.840 -0.426 0.000 0.748 353 L CB -1.585 40.098 42.059 -0.628 0.000 0.891 353 L HN 0.170 nan 8.230 nan 0.000 0.431 354 A N -0.330 122.393 122.820 -0.160 0.000 1.877 354 A HA -0.232 4.408 4.320 0.534 0.000 0.216 354 A C 2.412 180.078 177.584 0.136 0.000 1.186 354 A CA 1.929 53.984 52.037 0.030 0.000 0.620 354 A CB -0.585 18.410 19.000 -0.008 0.000 0.822 354 A HN 0.532 nan 8.150 nan 0.000 0.443 355 R N -0.903 119.634 120.500 0.062 0.000 2.189 355 R HA -0.008 4.652 4.340 0.534 0.000 0.223 355 R C 1.802 178.120 176.300 0.029 0.000 1.092 355 R CA 1.112 57.253 56.100 0.068 0.000 0.989 355 R CB -0.278 30.080 30.300 0.097 0.000 0.876 355 R HN 0.407 nan 8.270 nan 0.000 0.457 356 V N -1.076 118.797 119.914 -0.068 0.000 2.446 356 V HA -0.130 4.310 4.120 0.534 0.000 0.244 356 V C 1.458 177.665 176.094 0.189 0.000 1.039 356 V CA 1.023 63.265 62.300 -0.097 0.000 1.045 356 V CB -0.268 31.321 31.823 -0.390 0.000 0.681 356 V HN 0.416 nan 8.190 nan 0.000 0.459 357 W N 0.702 122.065 121.300 0.105 0.000 2.800 357 W HA 0.039 5.019 4.660 0.533 0.000 0.249 357 W C 2.453 179.166 176.519 0.324 0.000 1.294 357 W CA 1.043 58.502 57.345 0.190 0.000 1.402 357 W CB -0.773 28.763 29.460 0.128 0.000 1.126 357 W HN 0.475 nan 8.180 nan 0.000 0.652 358 S N -1.415 114.553 115.700 0.446 0.000 2.556 358 S HA 0.373 5.164 4.470 0.534 0.000 0.216 358 S C 1.702 176.343 174.600 0.068 0.000 0.970 358 S CA 0.469 58.760 58.200 0.152 0.000 0.912 358 S CB 0.056 63.232 63.200 -0.040 0.000 0.790 358 S HN 0.330 nan 8.310 nan 0.000 0.504 359 G N 2.200 111.064 108.800 0.107 0.000 2.184 359 G HA2 -0.332 3.948 3.960 0.534 0.000 0.264 359 G HA3 -0.332 3.948 3.960 0.534 0.000 0.264 359 G C 0.872 175.784 174.900 0.019 0.000 0.975 359 G CA 0.359 45.489 45.100 0.049 0.000 0.642 359 G HN 0.559 nan 8.290 nan 0.000 0.536 360 R N -0.643 119.870 120.500 0.022 0.000 2.323 360 R HA 0.452 5.112 4.340 0.534 0.000 0.198 360 R C 0.679 176.989 176.300 0.017 0.000 0.988 360 R CA 0.546 56.654 56.100 0.014 0.000 1.041 360 R CB 0.093 30.404 30.300 0.019 0.000 0.926 360 R HN 0.439 nan 8.270 nan 0.000 0.476 361 L N 0.279 121.504 121.223 0.003 0.000 2.506 361 L HA 0.423 5.083 4.340 0.534 0.000 0.257 361 L C -0.997 175.835 176.870 -0.064 0.000 0.964 361 L CA -1.138 53.694 54.840 -0.014 0.000 0.836 361 L CB 2.324 44.393 42.059 0.017 0.000 1.384 361 L HN -0.178 nan 8.230 nan 0.000 0.410 362 K N 2.973 123.322 120.400 -0.085 0.000 2.270 362 K HA 0.603 5.244 4.320 0.534 0.000 0.255 362 K C -0.841 175.655 176.600 -0.173 0.000 0.936 362 K CA -0.639 55.577 56.287 -0.119 0.000 0.809 362 K CB 2.535 34.979 32.500 -0.093 0.000 1.131 362 K HN 0.449 nan 8.250 nan 0.000 0.427 363 L N 4.117 125.205 121.223 -0.226 0.000 2.418 363 L HA 0.283 4.944 4.340 0.534 0.000 0.265 363 L C -1.351 175.368 176.870 -0.251 0.000 1.143 363 L CA -1.551 53.124 54.840 -0.275 0.000 0.809 363 L CB 0.396 42.219 42.059 -0.394 0.000 1.124 363 L HN 0.422 nan 8.230 nan 0.000 0.456 364 P HA 0.069 nan 4.420 nan 0.000 0.275 364 P C -0.550 176.603 177.300 -0.246 0.000 1.270 364 P CA -0.509 62.445 63.100 -0.244 0.000 0.791 364 P CB 0.394 31.952 31.700 -0.236 0.000 1.089 365 S N -0.744 114.853 115.700 -0.172 0.000 2.572 365 S HA -0.005 4.786 4.470 0.534 0.000 0.267 365 S C 1.301 175.802 174.600 -0.164 0.000 1.361 365 S CA -0.171 57.946 58.200 -0.138 0.000 1.009 365 S CB 0.434 63.581 63.200 -0.089 0.000 0.888 365 S HN 0.581 nan 8.310 nan 0.000 0.553 366 K N 1.064 121.393 120.400 -0.119 0.000 2.097 366 K HA -0.194 4.446 4.320 0.534 0.000 0.206 366 K C 2.232 178.788 176.600 -0.075 0.000 1.049 366 K CA 1.732 57.955 56.287 -0.106 0.000 0.933 366 K CB -0.332 32.129 32.500 -0.066 0.000 0.717 366 K HN 0.899 nan 8.250 nan 0.000 0.442 367 E N 0.144 120.313 120.200 -0.052 0.000 2.106 367 E HA -0.223 4.447 4.350 0.534 0.000 0.192 367 E C 1.874 178.467 176.600 -0.011 0.000 0.984 367 E CA 1.111 57.498 56.400 -0.021 0.000 0.806 367 E CB -0.190 29.501 29.700 -0.015 0.000 0.750 367 E HN 0.379 nan 8.360 nan 0.000 0.458 368 E N 0.628 120.805 120.200 -0.037 0.000 2.150 368 E HA -0.197 4.473 4.350 0.534 0.000 0.193 368 E C 2.214 178.821 176.600 0.011 0.000 0.985 368 E CA 0.923 57.318 56.400 -0.010 0.000 0.814 368 E CB 0.102 29.778 29.700 -0.040 0.000 0.752 368 E HN 0.402 nan 8.360 nan 0.000 0.466 369 Q N 0.034 119.759 119.800 -0.126 0.000 2.079 369 Q HA -0.114 4.547 4.340 0.534 0.000 0.200 369 Q C 2.361 178.473 176.000 0.186 0.000 0.974 369 Q CA 0.986 56.681 55.803 -0.179 0.000 0.840 369 Q CB 0.044 28.521 28.738 -0.435 0.000 0.898 369 Q HN 0.327 nan 8.270 nan 0.000 0.430 370 L N 0.753 122.038 121.223 0.103 0.000 2.083 370 L HA -0.212 4.449 4.340 0.534 0.000 0.209 370 L C 2.545 179.506 176.870 0.152 0.000 1.083 370 L CA 1.127 56.048 54.840 0.135 0.000 0.752 370 L CB -0.410 41.691 42.059 0.070 0.000 0.899 370 L HN 0.199 nan 8.230 nan 0.000 0.433 371 K N -0.159 120.321 120.400 0.133 0.000 2.026 371 K HA -0.273 4.368 4.320 0.534 0.000 0.208 371 K C 2.132 178.823 176.600 0.151 0.000 1.048 371 K CA 1.895 58.249 56.287 0.112 0.000 0.929 371 K CB -0.375 32.179 32.500 0.091 0.000 0.713 371 K HN 0.297 nan 8.250 nan 0.000 0.439 372 W N 2.227 123.586 121.300 0.099 0.000 2.321 372 W HA -0.286 4.694 4.660 0.533 0.000 0.306 372 W C 2.259 178.821 176.519 0.071 0.000 1.217 372 W CA 2.344 59.772 57.345 0.138 0.000 1.257 372 W CB -0.270 29.382 29.460 0.319 0.000 1.145 372 W HN 0.291 nan 8.180 nan 0.000 0.509 373 Q N -0.063 119.851 119.800 0.190 0.000 2.079 373 Q HA -0.221 4.440 4.340 0.534 0.000 0.200 373 Q C 1.866 177.773 176.000 -0.156 0.000 0.974 373 Q CA 1.994 57.744 55.803 -0.089 0.000 0.840 373 Q CB -0.451 28.409 28.738 0.204 0.000 0.898 373 Q HN 0.155 nan 8.270 nan 0.000 0.430 374 D N 0.649 121.032 120.400 -0.028 0.000 2.123 374 D HA -0.182 4.778 4.640 0.534 0.000 0.196 374 D C 1.651 177.920 176.300 -0.052 0.000 0.992 374 D CA 1.377 55.369 54.000 -0.013 0.000 0.833 374 D CB -0.076 40.727 40.800 0.005 0.000 0.954 374 D HN 0.455 nan 8.370 nan 0.000 0.455 375 E N 0.004 120.137 120.200 -0.112 0.000 2.150 375 E HA -0.108 4.562 4.350 0.534 0.000 0.193 375 E C 1.178 177.679 176.600 -0.164 0.000 0.985 375 E CA -0.082 56.260 56.400 -0.096 0.000 0.814 375 E CB 0.041 29.673 29.700 -0.113 0.000 0.752 375 E HN 0.146 nan 8.360 nan 0.000 0.466 379 S N 1.960 117.537 115.700 -0.204 0.000 2.419 379 S HA -0.083 4.707 4.470 0.534 0.000 0.233 379 S C 1.826 176.273 174.600 -0.255 0.000 1.016 379 S CA 1.449 59.476 58.200 -0.287 0.000 0.974 379 S CB -0.794 62.305 63.200 -0.169 0.000 0.786 379 S HN 0.500 nan 8.310 nan 0.000 0.492 380 L N 1.070 122.168 121.223 -0.208 0.000 2.376 380 L HA 0.054 4.714 4.340 0.534 0.000 0.219 380 L C 0.845 177.626 176.870 -0.148 0.000 1.133 380 L CA 0.438 55.181 54.840 -0.161 0.000 0.816 380 L CB -0.989 40.987 42.059 -0.139 0.000 0.933 380 L HN 0.274 nan 8.230 nan 0.000 0.449 381 S N 0.392 115.977 115.700 -0.193 0.000 3.559 381 S HA -0.204 4.587 4.470 0.534 0.000 0.369 381 S C 1.285 175.830 174.600 -0.092 0.000 0.987 381 S CA 0.575 58.675 58.200 -0.167 0.000 1.187 381 S CB -1.594 61.502 63.200 -0.174 0.000 0.914 381 S HN 0.858 nan 8.310 nan 0.000 0.480 382 G N -0.293 108.468 108.800 -0.065 0.000 2.189 382 G HA2 -0.148 4.133 3.960 0.534 0.000 0.267 382 G HA3 -0.148 4.133 3.960 0.534 0.000 0.267 382 G C 0.226 175.103 174.900 -0.037 0.000 0.975 382 G CA 0.289 45.367 45.100 -0.037 0.000 0.644 382 G HN 2.004 nan 8.290 nan 0.000 0.537 383 A N 0.480 123.269 122.820 -0.052 0.000 3.078 383 A HA 0.579 5.220 4.320 0.534 0.000 0.279 383 A C 1.442 178.994 177.584 -0.053 0.000 1.594 383 A CA 0.468 52.480 52.037 -0.041 0.000 1.301 383 A CB -0.251 18.726 19.000 -0.040 0.000 1.162 383 A HN 0.272 nan 8.150 nan 0.000 0.585 384 N N 1.667 120.331 118.700 -0.060 0.000 2.272 384 N HA -0.125 4.935 4.740 0.534 0.000 0.185 384 N C 0.953 176.391 175.510 -0.119 0.000 1.014 384 N CA 0.974 53.945 53.050 -0.133 0.000 0.870 384 N CB -0.195 38.233 38.487 -0.099 0.000 0.975 384 N HN 0.890 nan 8.380 nan 0.000 0.433 388 H N 0.457 119.603 119.070 0.127 0.000 2.524 388 H HA 0.320 5.197 4.556 0.535 0.000 0.280 388 H C 0.402 175.592 175.328 -0.230 0.000 1.018 388 H CA 0.746 56.680 56.048 -0.189 0.000 1.165 388 H CB 0.518 30.174 29.762 -0.177 0.000 1.411 388 H HN 0.001 nan 8.280 nan 0.000 0.569 389 S N 1.091 116.786 115.700 -0.007 0.000 2.528 389 S HA 0.237 5.028 4.470 0.534 0.000 0.277 389 S C 0.635 175.250 174.600 0.025 0.000 1.297 389 S CA -0.521 57.718 58.200 0.064 0.000 1.052 389 S CB 0.125 63.446 63.200 0.202 0.000 0.917 389 S HN 0.364 nan 8.310 nan 0.000 0.492 390 L N 3.868 125.126 121.223 0.060 0.000 3.186 390 L HA 0.331 4.992 4.340 0.534 0.000 0.292 390 L C 0.039 176.990 176.870 0.135 0.000 1.303 390 L CA -0.544 54.313 54.840 0.030 0.000 0.940 390 L CB 0.449 42.458 42.059 -0.084 0.000 1.358 390 L HN 0.549 nan 8.230 nan 0.000 0.581 391 D N 0.810 121.320 120.400 0.182 0.000 2.506 391 D HA -0.134 4.826 4.640 0.534 0.000 0.234 391 D C -0.063 176.352 176.300 0.191 0.000 1.143 391 D CA 0.356 54.481 54.000 0.208 0.000 0.871 391 D CB 0.622 41.489 40.800 0.113 0.000 1.190 391 D HN 0.090 nan 8.370 nan 0.000 0.459 392 Y N 4.429 124.820 120.300 0.152 0.000 2.903 392 Y HA -0.005 4.865 4.550 0.534 0.000 0.338 392 Y C -1.143 174.811 175.900 0.090 0.000 1.265 392 Y CA -0.807 57.376 58.100 0.138 0.000 1.532 392 Y CB 0.694 39.238 38.460 0.139 0.000 1.293 392 Y HN 0.341 nan 8.280 nan 0.000 0.609 393 P HA 0.039 nan 4.420 nan 0.000 0.257 393 P C 0.240 177.335 177.300 -0.343 0.000 1.281 393 P CA 0.580 63.013 63.100 -1.111 0.000 0.826 393 P CB 0.298 31.359 31.700 -1.064 0.000 1.237 394 K N 1.156 121.478 120.400 -0.130 0.000 2.032 394 K HA -0.161 4.480 4.320 0.534 0.000 0.209 394 K C 1.839 178.463 176.600 0.040 0.000 1.048 394 K CA 1.962 58.234 56.287 -0.026 0.000 0.927 394 K CB -0.375 32.126 32.500 0.001 0.000 0.712 394 K HN 0.291 nan 8.250 nan 0.000 0.441 395 D N 1.015 121.473 120.400 0.097 0.000 2.117 395 D HA -0.166 4.795 4.640 0.534 0.000 0.197 395 D C 1.815 178.155 176.300 0.065 0.000 0.987 395 D CA 1.530 55.603 54.000 0.121 0.000 0.829 395 D CB -0.394 40.525 40.800 0.200 0.000 0.961 395 D HN 0.139 nan 8.370 nan 0.000 0.460 396 A N 0.667 123.602 122.820 0.192 0.000 1.877 396 A HA -0.149 4.492 4.320 0.534 0.000 0.216 396 A C 2.456 180.020 177.584 -0.033 0.000 1.186 396 A CA 2.499 54.648 52.037 0.187 0.000 0.620 396 A CB -1.166 18.115 19.000 0.468 0.000 0.822 396 A HN 0.340 nan 8.150 nan 0.000 0.443 397 T N -1.554 112.983 114.554 -0.029 0.000 2.708 397 T HA -0.176 4.494 4.350 0.534 0.000 0.266 397 T C 1.805 176.455 174.700 -0.084 0.000 1.037 397 T CA 1.702 63.765 62.100 -0.061 0.000 1.146 397 T CB -0.461 68.383 68.868 -0.040 0.000 0.865 397 T HN 0.555 nan 8.240 nan 0.000 0.435 398 Y N 1.674 121.875 120.300 -0.164 0.000 2.097 398 Y HA -0.125 4.745 4.550 0.534 0.000 0.282 398 Y C 2.041 177.771 175.900 -0.283 0.000 1.152 398 Y CA 1.077 59.055 58.100 -0.202 0.000 1.136 398 Y CB -0.507 37.884 38.460 -0.113 0.000 0.975 398 Y HN 0.178 nan 8.280 nan 0.000 0.498 399 I N 0.209 120.610 120.570 -0.281 0.000 2.315 399 I HA -0.311 4.179 4.170 0.534 0.000 0.248 399 I C 1.750 177.654 176.117 -0.355 0.000 1.117 399 I CA 1.302 62.357 61.300 -0.407 0.000 1.404 399 I CB -0.494 37.203 38.000 -0.505 0.000 1.071 399 I HN 0.269 nan 8.210 nan 0.000 0.419 400 N N 0.946 119.450 118.700 -0.326 0.000 2.309 400 N HA -0.166 4.894 4.740 0.534 0.000 0.182 400 N C 1.719 177.134 175.510 -0.159 0.000 1.018 400 N CA 0.958 53.882 53.050 -0.211 0.000 0.876 400 N CB -0.205 38.096 38.487 -0.310 0.000 0.972 400 N HN 0.391 nan 8.380 nan 0.000 0.434 401 K N 0.525 120.694 120.400 -0.385 0.000 2.001 401 K HA -0.036 4.605 4.320 0.534 0.000 0.208 401 K C 1.612 177.645 176.600 -0.945 0.000 1.048 401 K CA 0.775 56.665 56.287 -0.662 0.000 0.932 401 K CB -0.033 31.977 32.500 -0.816 0.000 0.715 401 K HN -0.084 nan 8.250 nan 0.000 0.437 402 L N 1.284 121.962 121.223 -0.908 0.000 2.083 402 L HA -0.191 4.469 4.340 0.534 0.000 0.209 402 L C 2.578 179.289 176.870 -0.265 0.000 1.083 402 L CA 1.691 56.084 54.840 -0.745 0.000 0.752 402 L CB -1.014 40.636 42.059 -0.681 0.000 0.899 402 L HN 0.436 nan 8.230 nan 0.000 0.433 403 H N -0.008 118.928 119.070 -0.222 0.000 2.321 403 H HA -0.158 4.718 4.556 0.534 0.000 0.300 403 H C 1.404 176.741 175.328 0.014 0.000 1.087 403 H CA 1.969 58.001 56.048 -0.027 0.000 1.319 403 H CB 0.160 29.985 29.762 0.106 0.000 1.379 403 H HN 0.316 nan 8.280 nan 0.000 0.501 404 D N -0.183 120.316 120.400 0.164 0.000 2.178 404 D HA -0.134 4.826 4.640 0.534 0.000 0.202 404 D C 2.167 178.575 176.300 0.181 0.000 0.974 404 D CA 0.442 54.538 54.000 0.160 0.000 0.841 404 D CB -0.487 40.418 40.800 0.174 0.000 0.953 404 D HN 0.446 nan 8.370 nan 0.000 0.478 405 W N 0.939 122.205 121.300 -0.056 0.000 2.381 405 W HA -0.068 4.913 4.660 0.534 0.000 0.301 405 W C 2.454 178.989 176.519 0.027 0.000 1.205 405 W CA -0.355 56.966 57.345 -0.040 0.000 1.285 405 W CB -1.353 28.007 29.460 -0.167 0.000 1.133 405 W HN 0.060 nan 8.180 nan 0.000 0.521 406 C N 0.334 119.781 119.300 0.244 0.000 2.422 406 C HA -0.144 4.637 4.460 0.534 0.000 0.279 406 C C 2.525 177.557 174.990 0.070 0.000 1.305 406 C CA 0.668 59.794 59.018 0.179 0.000 1.757 406 C CB -0.864 26.945 27.740 0.114 0.000 1.962 406 C HN 0.155 nan 8.230 nan 0.000 0.499 407 K N 0.666 121.060 120.400 -0.011 0.000 2.209 407 K HA -0.090 4.551 4.320 0.534 0.000 0.204 407 K C 1.976 178.595 176.600 0.031 0.000 1.048 407 K CA 1.076 57.347 56.287 -0.027 0.000 0.940 407 K CB -0.432 32.034 32.500 -0.057 0.000 0.729 407 K HN 0.566 nan 8.250 nan 0.000 0.451 408 Q N 0.195 120.037 119.800 0.071 0.000 2.369 408 Q HA 0.078 4.738 4.340 0.534 0.000 0.206 408 Q C 0.540 176.571 176.000 0.051 0.000 0.963 408 Q CA 0.169 56.010 55.803 0.062 0.000 0.894 408 Q CB -0.367 28.414 28.738 0.072 0.000 0.965 408 Q HN 0.187 nan 8.270 nan 0.000 0.475 409 A N 1.952 124.812 122.820 0.066 0.000 2.586 409 A HA 0.233 4.873 4.320 0.534 0.000 0.231 409 A C 0.447 178.050 177.584 0.032 0.000 1.055 409 A CA 0.788 52.858 52.037 0.055 0.000 0.756 409 A CB 0.032 19.073 19.000 0.069 0.000 0.988 409 A HN 0.310 nan 8.150 nan 0.000 0.509 410 T N 0.583 115.150 114.554 0.021 0.000 2.923 410 T HA 0.736 5.407 4.350 0.534 0.000 0.311 410 T C -3.002 171.700 174.700 0.003 0.000 1.183 410 T CA -1.319 60.787 62.100 0.011 0.000 1.020 410 T CB 1.982 70.854 68.868 0.007 0.000 1.165 410 T HN 0.565 nan 8.240 nan 0.000 0.482 411 P HA 0.413 nan 4.420 nan 0.000 0.276 411 P C -0.387 176.915 177.300 0.004 0.000 1.261 411 P CA -0.510 62.589 63.100 -0.000 0.000 0.800 411 P CB 0.744 32.440 31.700 -0.006 0.000 1.066 412 V N 1.657 121.575 119.914 0.006 0.000 2.637 412 V HA 0.066 4.506 4.120 0.534 0.000 0.296 412 V C 0.914 177.012 176.094 0.006 0.000 1.046 412 V CA 0.024 62.329 62.300 0.009 0.000 1.066 412 V CB -0.006 31.822 31.823 0.008 0.000 0.968 412 V HN 0.314 nan 8.190 nan 0.000 0.483 413 L N 3.121 124.351 121.223 0.011 0.000 2.375 413 L HA 0.412 5.072 4.340 0.534 0.000 0.268 413 L C 1.586 178.463 176.870 0.011 0.000 1.058 413 L CA -0.369 54.476 54.840 0.008 0.000 0.803 413 L CB 0.864 42.931 42.059 0.012 0.000 1.212 413 L HN 0.671 nan 8.230 nan 0.000 0.451 414 E N 0.465 120.670 120.200 0.008 0.000 2.085 414 E HA -0.138 4.532 4.350 0.534 0.000 0.194 414 E C -0.187 176.421 176.600 0.014 0.000 0.994 414 E CA 1.142 57.547 56.400 0.009 0.000 0.801 414 E CB 0.456 30.160 29.700 0.006 0.000 0.743 414 E HN 0.422 nan 8.360 nan 0.000 0.453 415 E N 1.431 121.644 120.200 0.020 0.000 2.186 415 E HA 0.185 4.856 4.350 0.534 0.000 0.255 415 E C -1.198 175.433 176.600 0.050 0.000 0.881 415 E CA -0.240 56.178 56.400 0.030 0.000 0.752 415 E CB 1.494 31.213 29.700 0.031 0.000 1.176 415 E HN 0.107 nan 8.360 nan 0.000 0.421 416 E N 2.153 122.383 120.200 0.050 0.000 2.130 416 E HA 0.132 4.802 4.350 0.534 0.000 0.284 416 E C -0.136 176.529 176.600 0.107 0.000 1.018 416 E CA -0.710 55.736 56.400 0.077 0.000 0.817 416 E CB 0.812 30.540 29.700 0.047 0.000 1.078 416 E HN 0.343 nan 8.360 nan 0.000 0.396 417 F N 6.641 126.598 119.950 0.012 0.000 2.590 417 F HA 0.035 4.881 4.527 0.532 0.000 0.389 417 F C -1.660 174.158 175.800 0.030 0.000 1.049 417 F CA -1.311 56.700 58.000 0.017 0.000 1.199 417 F CB 0.422 39.431 39.000 0.016 0.000 1.058 417 F HN 0.228 nan 8.300 nan 0.000 0.556 418 P HA 0.065 nan 4.420 nan 0.000 0.271 418 P C -1.167 175.996 177.300 -0.228 0.000 1.218 418 P CA -0.308 62.625 63.100 -0.278 0.000 0.780 418 P CB 1.193 32.752 31.700 -0.236 0.000 0.901 419 S N 3.392 119.085 115.700 -0.012 0.000 2.437 419 S HA 0.450 5.241 4.470 0.534 0.000 0.305 419 S C -2.128 172.594 174.600 0.204 0.000 1.109 419 S CA -1.196 57.060 58.200 0.094 0.000 1.099 419 S CB 0.900 64.136 63.200 0.059 0.000 1.004 419 S HN 0.438 nan 8.310 nan 0.000 0.475 420 P HA 0.216 nan 4.420 nan 0.000 0.272 420 P C -1.357 176.029 177.300 0.144 0.000 1.230 420 P CA -0.251 62.926 63.100 0.129 0.000 0.788 420 P CB 0.463 32.193 31.700 0.049 0.000 0.949 421 Y N 0.414 120.700 120.300 -0.023 0.000 2.433 421 Y HA 0.441 5.312 4.550 0.534 0.000 0.337 421 Y C -1.650 174.333 175.900 0.138 0.000 1.026 421 Y CA -0.739 57.278 58.100 -0.138 0.000 1.037 421 Y CB 1.357 39.573 38.460 -0.405 0.000 1.245 421 Y HN 0.298 nan 8.280 nan 0.000 0.443 422 W N 5.860 126.824 121.300 -0.561 0.000 2.278 422 W HA 0.601 5.580 4.660 0.532 0.000 0.317 422 W C 0.359 176.651 176.519 -0.378 0.000 1.030 422 W CA -1.278 55.874 57.345 -0.320 0.000 1.334 422 W CB 1.272 30.612 29.460 -0.200 0.000 1.215 422 W HN 0.794 nan 8.180 nan 0.000 0.405 423 G N 1.078 109.931 108.800 0.088 0.000 2.508 423 G HA2 0.034 4.314 3.960 0.534 0.000 0.278 423 G HA3 0.034 4.314 3.960 0.534 0.000 0.278 423 G C 0.769 175.698 174.900 0.049 0.000 1.389 423 G CA -0.235 44.936 45.100 0.117 0.000 1.050 423 G HN 0.505 nan 8.290 nan 0.000 0.522 424 E N -0.661 119.572 120.200 0.055 0.000 2.085 424 E HA -0.203 4.468 4.350 0.534 0.000 0.194 424 E C 2.207 178.792 176.600 -0.024 0.000 0.994 424 E CA 1.578 57.994 56.400 0.026 0.000 0.801 424 E CB -0.076 29.643 29.700 0.031 0.000 0.743 424 E HN 0.506 nan 8.360 nan 0.000 0.453 425 K N 0.109 120.489 120.400 -0.034 0.000 2.002 425 K HA -0.219 4.422 4.320 0.534 0.000 0.209 425 K C 2.037 178.540 176.600 -0.161 0.000 1.048 425 K CA 1.889 58.129 56.287 -0.079 0.000 0.930 425 K CB 0.048 32.513 32.500 -0.059 0.000 0.714 425 K HN 0.008 nan 8.250 nan 0.000 0.438 426 E N 0.296 120.381 120.200 -0.190 0.000 2.031 426 E HA -0.138 4.533 4.350 0.534 0.000 0.193 426 E C 2.034 178.341 176.600 -0.490 0.000 0.994 426 E CA 1.294 57.445 56.400 -0.414 0.000 0.800 426 E CB -0.068 29.326 29.700 -0.509 0.000 0.752 426 E HN 0.224 nan 8.360 nan 0.000 0.447 427 R N 0.148 120.496 120.500 -0.252 0.000 2.103 427 R HA -0.153 4.507 4.340 0.534 0.000 0.242 427 R C 2.554 178.631 176.300 -0.373 0.000 1.142 427 R CA 1.481 57.474 56.100 -0.177 0.000 0.960 427 R CB -0.574 29.801 30.300 0.124 0.000 0.858 427 R HN 0.120 nan 8.270 nan 0.000 0.439 428 S N 0.738 116.290 115.700 -0.247 0.000 2.370 428 S HA -0.121 4.669 4.470 0.534 0.000 0.226 428 S C 1.955 176.377 174.600 -0.296 0.000 1.033 428 S CA 1.121 59.184 58.200 -0.229 0.000 1.011 428 S CB -0.125 62.991 63.200 -0.139 0.000 0.852 428 S HN 0.230 nan 8.310 nan 0.000 0.457 429 I N 0.910 121.284 120.570 -0.327 0.000 2.226 429 I HA -0.136 4.354 4.170 0.534 0.000 0.245 429 I C 2.760 178.637 176.117 -0.401 0.000 1.100 429 I CA 1.422 62.523 61.300 -0.332 0.000 1.374 429 I CB -0.328 37.456 38.000 -0.359 0.000 1.057 429 I HN 0.272 nan 8.210 nan 0.000 0.413 430 R N 1.345 121.514 120.500 -0.552 0.000 2.096 430 R HA -0.191 4.470 4.340 0.534 0.000 0.235 430 R C 2.072 178.051 176.300 -0.536 0.000 1.127 430 R CA 1.636 57.403 56.100 -0.555 0.000 0.968 430 R CB -0.422 29.498 30.300 -0.634 0.000 0.861 430 R HN 0.373 nan 8.270 nan 0.000 0.440 431 E N -0.250 119.496 120.200 -0.756 0.000 2.106 431 E HA -0.083 4.587 4.350 0.534 0.000 0.192 431 E C -0.152 176.336 176.600 -0.186 0.000 0.984 431 E CA 0.609 56.658 56.400 -0.584 0.000 0.806 431 E CB 0.109 29.492 29.700 -0.529 0.000 0.750 431 E HN 0.357 nan 8.360 nan 0.000 0.458 435 S N 1.010 116.803 115.700 0.154 0.000 2.377 435 S HA -0.043 4.748 4.470 0.534 0.000 0.223 435 S C 1.558 176.190 174.600 0.054 0.000 1.030 435 S CA 1.192 59.445 58.200 0.089 0.000 0.970 435 S CB -0.183 63.052 63.200 0.058 0.000 0.830 435 S HN 0.123 nan 8.310 nan 0.000 0.473 436 I N 1.543 122.138 120.570 0.042 0.000 2.286 436 I HA -0.197 4.293 4.170 0.534 0.000 0.248 436 I C 2.686 178.859 176.117 0.093 0.000 1.115 436 I CA 1.142 62.484 61.300 0.071 0.000 1.392 436 I CB -0.269 37.767 38.000 0.061 0.000 1.065 436 I HN 0.224 nan 8.210 nan 0.000 0.418 437 R N 1.393 121.855 120.500 -0.063 0.000 2.062 437 R HA -0.129 4.532 4.340 0.534 0.000 0.229 437 R C 2.420 178.643 176.300 -0.129 0.000 1.128 437 R CA 1.469 57.243 56.100 -0.544 0.000 0.960 437 R CB -0.254 29.667 30.300 -0.631 0.000 0.855 437 R HN 0.295 nan 8.270 nan 0.000 0.432 438 A N 1.509 124.344 122.820 0.025 0.000 1.908 438 A HA -0.215 4.426 4.320 0.534 0.000 0.218 438 A C 2.116 179.740 177.584 0.066 0.000 1.181 438 A CA 1.729 53.817 52.037 0.085 0.000 0.627 438 A CB -0.536 18.510 19.000 0.077 0.000 0.818 438 A HN 0.428 nan 8.150 nan 0.000 0.445 439 K N -1.703 118.725 120.400 0.047 0.000 2.097 439 K HA -0.131 4.510 4.320 0.534 0.000 0.205 439 K C 1.801 178.410 176.600 0.015 0.000 1.050 439 K CA 1.387 57.694 56.287 0.032 0.000 0.938 439 K CB -0.298 32.225 32.500 0.038 0.000 0.718 439 K HN 0.398 nan 8.250 nan 0.000 0.442 440 F N 0.628 120.486 119.950 -0.154 0.000 2.102 440 F HA -0.114 4.732 4.527 0.531 0.000 0.298 440 F C 1.142 176.727 175.800 -0.358 0.000 1.105 440 F CA 1.493 59.324 58.000 -0.281 0.000 1.239 440 F CB -0.119 38.635 39.000 -0.411 0.000 0.991 440 F HN -0.057 nan 8.300 nan 0.000 0.474 441 F N 0.667 120.596 119.950 -0.035 0.000 2.664 441 F HA 0.295 5.141 4.527 0.531 0.000 0.301 441 F C 1.538 177.274 175.800 -0.107 0.000 1.126 441 F CA 0.246 58.180 58.000 -0.109 0.000 1.373 441 F CB -0.506 38.474 39.000 -0.033 0.000 1.042 441 F HN 0.091 nan 8.300 nan 0.000 0.535 442 G N 2.706 111.512 108.800 0.010 0.000 2.393 442 G HA2 -0.301 3.980 3.960 0.534 0.000 0.299 442 G HA3 -0.301 3.980 3.960 0.534 0.000 0.299 442 G C 0.050 174.964 174.900 0.024 0.000 0.990 442 G CA 0.846 45.945 45.100 -0.001 0.000 1.118 442 G HN 0.601 nan 8.290 nan 0.000 0.513 443 I N -5.368 115.228 120.570 0.043 0.000 3.445 443 I HA 0.997 5.488 4.170 0.534 0.000 0.303 443 I C 0.689 176.814 176.117 0.013 0.000 1.129 443 I CA -0.336 60.977 61.300 0.022 0.000 0.989 443 I CB 1.307 39.320 38.000 0.022 0.000 1.314 443 I HN 1.417 nan 8.210 nan 0.000 0.488 444 E N 0.000 120.197 120.200 -0.004 0.000 2.725 444 E HA 0.000 4.671 4.350 0.534 0.000 0.291 444 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 444 E CB 0.000 29.701 29.700 0.002 0.000 0.812 444 E HN 0.000 nan 8.360 nan 0.000 0.440