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 3b4t_1_D DATA FIRST_RESID 2 DATA SEQUENCE KREDGRLDHE LRPVIITRGF TENPAGSVLI EFGHTKVLCT ASVTEGVPXX DATA SEQUENCE XXXXXLGWLT AEYAMLPSAT HSRSDRESVR GRLSGRTQEI SRLIGRSLRA DATA SEQUENCE cIDLAALGEN TIAIDCDVLQ ADGGTRTAAI TGAYVALADA VTYLSAAGKL DATA SEQUENCE SDPRPLScAI AAVSVGVVDG RIRVDLPYEE DSRAEVDMNV VATDTGTLVE DATA SEQUENCE IQGTGEGATF ARSTLDKLLD MALGACDTLF AAQRDALALP YPGVLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.592 176.600 -0.014 0.000 0.988 2 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 2 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 3 R N 1.348 121.837 120.500 -0.020 0.000 2.459 3 R HA 0.159 4.499 4.340 0.000 0.000 0.281 3 R C 0.899 177.190 176.300 -0.014 0.000 1.050 3 R CA -0.701 55.387 56.100 -0.020 0.000 1.055 3 R CB 0.736 31.016 30.300 -0.033 0.000 1.045 3 R HN 0.598 nan 8.270 nan 0.000 0.495 4 E N 1.850 122.046 120.200 -0.006 0.000 2.038 4 E HA -0.199 4.152 4.350 0.000 0.000 0.195 4 E C 1.000 177.603 176.600 0.004 0.000 1.000 4 E CA 1.686 58.089 56.400 0.004 0.000 0.803 4 E CB -0.136 29.574 29.700 0.018 0.000 0.750 4 E HN 0.663 nan 8.360 nan 0.000 0.448 5 D N -0.605 119.795 120.400 -0.000 0.000 2.371 5 D HA 0.016 4.656 4.640 0.000 0.000 0.234 5 D C 1.171 177.457 176.300 -0.022 0.000 1.049 5 D CA 0.852 54.848 54.000 -0.007 0.000 0.907 5 D CB -0.311 40.477 40.800 -0.021 0.000 0.891 5 D HN 0.286 nan 8.370 nan 0.000 0.531 6 G N 0.069 108.855 108.800 -0.023 0.000 2.159 6 G HA2 -0.341 3.619 3.960 0.000 0.000 0.256 6 G HA3 -0.341 3.619 3.960 0.000 0.000 0.256 6 G C 0.282 175.153 174.900 -0.048 0.000 0.977 6 G CA -0.094 44.988 45.100 -0.029 0.000 0.652 6 G HN 0.469 nan 8.290 nan 0.000 0.531 7 R N -0.240 120.224 120.500 -0.060 0.000 2.539 7 R HA 0.574 4.914 4.340 0.000 0.000 0.275 7 R C 1.478 177.717 176.300 -0.101 0.000 1.077 7 R CA -0.513 55.531 56.100 -0.093 0.000 1.097 7 R CB 0.484 30.722 30.300 -0.104 0.000 1.018 7 R HN 0.295 nan 8.270 nan 0.000 0.483 8 L N 1.093 122.225 121.223 -0.151 0.000 2.420 8 L HA -0.080 4.260 4.340 0.000 0.000 0.198 8 L C 1.157 177.936 176.870 -0.152 0.000 1.165 8 L CA 0.007 54.752 54.840 -0.158 0.000 0.863 8 L CB 0.193 42.093 42.059 -0.266 0.000 1.371 8 L HN 0.607 nan 8.230 nan 0.000 0.536 9 D N -1.760 118.583 120.400 -0.095 0.000 2.271 9 D HA -0.089 4.551 4.640 0.000 0.000 0.206 9 D C 1.551 177.831 176.300 -0.035 0.000 0.967 9 D CA 1.005 54.984 54.000 -0.035 0.000 0.867 9 D CB 0.110 40.930 40.800 0.032 0.000 0.960 9 D HN 0.564 nan 8.370 nan 0.000 0.509 10 H N -0.566 118.480 119.070 -0.040 0.000 2.652 10 H HA 0.199 4.755 4.556 0.000 0.000 0.274 10 H C 0.070 175.364 175.328 -0.057 0.000 1.021 10 H CA -0.185 55.836 56.048 -0.045 0.000 1.187 10 H CB 0.282 30.021 29.762 -0.037 0.000 1.505 10 H HN 0.163 nan 8.280 nan 0.000 0.530 11 E N 1.710 121.688 120.200 -0.370 0.000 2.214 11 E HA 0.341 4.691 4.350 0.000 0.000 0.274 11 E C -0.925 175.567 176.600 -0.181 0.000 0.977 11 E CA -0.997 55.248 56.400 -0.258 0.000 0.827 11 E CB 1.965 31.472 29.700 -0.322 0.000 1.130 11 E HN -0.035 nan 8.360 nan 0.000 0.394 12 L N 2.089 123.209 121.223 -0.172 0.000 2.466 12 L HA 0.315 4.655 4.340 0.000 0.000 0.257 12 L C 1.103 177.854 176.870 -0.198 0.000 1.189 12 L CA -0.090 54.620 54.840 -0.216 0.000 0.813 12 L CB 0.128 42.015 42.059 -0.287 0.000 1.118 12 L HN 0.570 nan 8.230 nan 0.000 0.471 13 R N 0.986 121.359 120.500 -0.212 0.000 2.774 13 R HA 0.229 4.569 4.340 0.000 0.000 0.269 13 R C -2.127 174.067 176.300 -0.177 0.000 1.068 13 R CA -1.460 54.537 56.100 -0.170 0.000 1.180 13 R CB -0.338 29.878 30.300 -0.138 0.000 1.077 13 R HN 0.406 nan 8.270 nan 0.000 0.513 14 P HA -0.031 nan 4.420 nan 0.000 0.264 14 P C -0.972 176.280 177.300 -0.080 0.000 1.193 14 P CA 0.241 63.282 63.100 -0.098 0.000 0.763 14 P CB 0.520 32.175 31.700 -0.075 0.000 0.810 15 V N 5.804 125.675 119.914 -0.072 0.000 2.417 15 V HA 0.407 4.527 4.120 0.000 0.000 0.291 15 V C 0.322 176.435 176.094 0.032 0.000 1.024 15 V CA -0.366 61.929 62.300 -0.007 0.000 0.861 15 V CB 1.223 33.005 31.823 -0.068 0.000 0.985 15 V HN 0.380 nan 8.190 nan 0.000 0.436 16 I N 5.976 126.588 120.570 0.069 0.000 2.436 16 I HA 0.533 4.703 4.170 0.000 0.000 0.289 16 I C -0.779 175.365 176.117 0.044 0.000 1.010 16 I CA -0.423 60.902 61.300 0.042 0.000 1.098 16 I CB 2.075 40.089 38.000 0.024 0.000 1.266 16 I HN 0.402 nan 8.210 nan 0.000 0.434 17 I N 5.219 125.811 120.570 0.037 0.000 2.410 17 I HA 0.301 4.471 4.170 0.000 0.000 0.286 17 I C -0.575 175.555 176.117 0.021 0.000 1.009 17 I CA -0.252 61.066 61.300 0.030 0.000 1.111 17 I CB 2.021 40.051 38.000 0.050 0.000 1.262 17 I HN 0.493 nan 8.210 nan 0.000 0.443 18 T N 6.058 120.616 114.554 0.007 0.000 2.893 18 T HA 0.411 4.761 4.350 0.000 0.000 0.324 18 T C 0.071 174.795 174.700 0.041 0.000 1.082 18 T CA -0.650 61.470 62.100 0.033 0.000 0.983 18 T CB 0.493 69.397 68.868 0.060 0.000 1.005 18 T HN 0.434 nan 8.240 nan 0.000 0.475 19 R N 1.112 121.623 120.500 0.019 0.000 2.582 19 R HA 0.513 4.853 4.340 0.000 0.000 0.271 19 R C 1.311 177.598 176.300 -0.022 0.000 1.078 19 R CA 0.060 56.151 56.100 -0.015 0.000 1.127 19 R CB 0.365 30.633 30.300 -0.054 0.000 1.038 19 R HN 0.865 nan 8.270 nan 0.000 0.500 20 G N 1.728 110.492 108.800 -0.061 0.000 2.249 20 G HA2 -0.313 3.647 3.960 0.000 0.000 0.273 20 G HA3 -0.313 3.647 3.960 0.000 0.000 0.273 20 G C 0.310 175.213 174.900 0.004 0.000 1.036 20 G CA 0.461 45.514 45.100 -0.077 0.000 0.824 20 G HN 0.692 nan 8.290 nan 0.000 0.504 21 F N 1.499 121.406 119.950 -0.071 0.000 2.161 21 F HA 0.098 4.625 4.527 0.000 0.000 0.300 21 F C 1.833 177.605 175.800 -0.047 0.000 1.089 21 F CA 2.289 60.258 58.000 -0.052 0.000 1.282 21 F CB 0.067 39.039 39.000 -0.046 0.000 1.010 21 F HN 0.489 nan 8.300 nan 0.000 0.485 22 T N -2.945 111.592 114.554 -0.029 0.000 2.930 22 T HA 0.445 4.795 4.350 0.000 0.000 0.290 22 T C 0.306 174.968 174.700 -0.064 0.000 1.052 22 T CA -0.579 61.458 62.100 -0.105 0.000 1.017 22 T CB 2.060 70.909 68.868 -0.031 0.000 1.137 22 T HN 0.101 nan 8.240 nan 0.000 0.511 23 E N 0.115 120.277 120.200 -0.063 0.000 2.290 23 E HA 0.135 4.485 4.350 0.000 0.000 0.197 23 E C 1.830 178.421 176.600 -0.016 0.000 0.948 23 E CA 0.034 56.413 56.400 -0.035 0.000 0.895 23 E CB -0.004 29.679 29.700 -0.028 0.000 0.865 23 E HN 0.511 nan 8.360 nan 0.000 0.486 24 N N 0.982 119.667 118.700 -0.025 0.000 2.061 24 N HA -0.058 4.682 4.740 0.000 0.000 0.193 24 N C -1.618 173.861 175.510 -0.051 0.000 1.030 24 N CA 0.979 54.014 53.050 -0.026 0.000 0.856 24 N CB -1.486 36.985 38.487 -0.025 0.000 1.023 24 N HN 0.202 nan 8.380 nan 0.000 0.424 25 P HA 0.236 nan 4.420 nan 0.000 0.276 25 P C 0.203 177.429 177.300 -0.124 0.000 1.244 25 P CA -0.202 62.844 63.100 -0.091 0.000 0.801 25 P CB 0.799 32.465 31.700 -0.056 0.000 1.006 26 A N 1.769 124.451 122.820 -0.231 0.000 1.933 26 A HA 0.175 4.495 4.320 0.000 0.000 0.218 26 A C 1.191 178.779 177.584 0.008 0.000 1.175 26 A CA 1.674 53.548 52.037 -0.272 0.000 0.628 26 A CB -1.109 17.603 19.000 -0.480 0.000 0.814 26 A HN 0.639 nan 8.150 nan 0.000 0.444 27 G N -1.317 107.466 108.800 -0.029 0.000 2.590 27 G HA2 0.480 4.440 3.960 0.000 0.000 0.310 27 G HA3 0.480 4.440 3.960 0.000 0.000 0.310 27 G C -0.940 173.944 174.900 -0.027 0.000 1.347 27 G CA 0.320 45.414 45.100 -0.009 0.000 0.963 27 G HN 0.428 nan 8.290 nan 0.000 0.494 28 S N 1.310 116.994 115.700 -0.027 0.000 2.737 28 S HA 0.547 5.017 4.470 0.000 0.000 0.269 28 S C -1.080 173.535 174.600 0.025 0.000 1.150 28 S CA -0.444 57.759 58.200 0.006 0.000 1.077 28 S CB 1.065 64.279 63.200 0.025 0.000 1.075 28 S HN 0.625 nan 8.310 nan 0.000 0.476 29 V N 5.536 125.454 119.914 0.006 0.000 2.483 29 V HA 0.525 4.645 4.120 0.000 0.000 0.297 29 V C -0.567 175.480 176.094 -0.078 0.000 1.027 29 V CA -0.791 61.501 62.300 -0.013 0.000 0.855 29 V CB 1.561 33.373 31.823 -0.019 0.000 0.995 29 V HN 0.801 nan 8.190 nan 0.000 0.424 30 L N 6.849 127.990 121.223 -0.136 0.000 2.261 30 L HA 0.590 4.930 4.340 0.000 0.000 0.289 30 L C -0.456 176.307 176.870 -0.178 0.000 1.059 30 L CA 0.445 55.103 54.840 -0.304 0.000 0.816 30 L CB 0.622 42.279 42.059 -0.670 0.000 1.191 30 L HN 0.659 nan 8.230 nan 0.000 0.431 31 I N 4.470 124.942 120.570 -0.162 0.000 2.493 31 I HA 0.457 4.627 4.170 0.000 0.000 0.298 31 I C -0.825 175.224 176.117 -0.114 0.000 0.998 31 I CA -0.379 60.856 61.300 -0.107 0.000 1.137 31 I CB 1.290 39.216 38.000 -0.123 0.000 1.310 31 I HN 0.680 nan 8.210 nan 0.000 0.445 32 E N 6.916 127.116 120.200 0.000 0.000 2.246 32 E HA 0.332 4.682 4.350 0.000 0.000 0.266 32 E C -1.655 175.126 176.600 0.302 0.000 0.880 32 E CA -0.569 55.862 56.400 0.053 0.000 0.762 32 E CB 2.031 31.746 29.700 0.025 0.000 1.180 32 E HN 0.315 nan 8.360 nan 0.000 0.416 33 F N 2.356 122.275 119.950 -0.052 0.000 2.291 33 F HA 0.367 4.894 4.527 0.000 0.000 0.368 33 F C 1.179 176.935 175.800 -0.073 0.000 1.085 33 F CA -0.472 57.494 58.000 -0.058 0.000 1.165 33 F CB 0.542 39.515 39.000 -0.045 0.000 1.429 33 F HN 0.825 nan 8.300 nan 0.000 0.503 34 G N 3.221 112.043 108.800 0.036 0.000 2.596 34 G HA2 -0.382 3.578 3.960 0.000 0.000 0.304 34 G HA3 -0.382 3.578 3.960 0.000 0.000 0.304 34 G C 0.970 175.804 174.900 -0.110 0.000 1.189 34 G CA 0.556 45.576 45.100 -0.132 0.000 0.986 34 G HN 0.678 nan 8.290 nan 0.000 0.548 35 H N 0.856 119.951 119.070 0.042 0.000 2.539 35 H HA 0.340 4.896 4.556 0.000 0.000 0.267 35 H C 0.936 176.262 175.328 -0.003 0.000 0.982 35 H CA 0.534 56.591 56.048 0.015 0.000 1.146 35 H CB 0.237 30.007 29.762 0.013 0.000 1.382 35 H HN 0.320 nan 8.280 nan 0.000 0.577 36 T N 2.353 116.969 114.554 0.104 0.000 2.814 36 T HA 0.166 4.516 4.350 0.000 0.000 0.297 36 T C -0.007 174.681 174.700 -0.020 0.000 0.956 36 T CA -0.209 61.911 62.100 0.033 0.000 1.123 36 T CB 0.520 69.410 68.868 0.037 0.000 0.902 36 T HN 0.236 nan 8.240 nan 0.000 0.528 37 K N 2.767 123.127 120.400 -0.066 0.000 2.426 37 K HA 0.655 4.975 4.320 0.000 0.000 0.254 37 K C -1.344 175.163 176.600 -0.155 0.000 0.936 37 K CA -0.869 55.349 56.287 -0.114 0.000 0.801 37 K CB 2.267 34.700 32.500 -0.112 0.000 1.139 37 K HN 0.257 nan 8.250 nan 0.000 0.424 38 V N 3.476 123.276 119.914 -0.189 0.000 2.577 38 V HA 0.258 4.378 4.120 0.000 0.000 0.303 38 V C -0.971 175.004 176.094 -0.200 0.000 1.042 38 V CA -1.015 61.172 62.300 -0.189 0.000 0.872 38 V CB 1.745 33.460 31.823 -0.181 0.000 0.998 38 V HN 0.596 nan 8.190 nan 0.000 0.423 39 L N 5.822 126.932 121.223 -0.187 0.000 2.260 39 L HA 0.568 4.908 4.340 0.000 0.000 0.289 39 L C -0.345 176.461 176.870 -0.105 0.000 1.057 39 L CA 0.286 55.027 54.840 -0.166 0.000 0.811 39 L CB 0.386 42.366 42.059 -0.131 0.000 1.184 39 L HN 0.808 nan 8.230 nan 0.000 0.429 40 C N 3.859 123.108 119.300 -0.084 0.000 2.293 40 C HA 0.735 5.195 4.460 0.000 0.000 0.323 40 C C 0.508 175.477 174.990 -0.034 0.000 1.240 40 C CA -0.611 58.373 59.018 -0.055 0.000 1.497 40 C CB 0.090 27.799 27.740 -0.052 0.000 2.171 40 C HN 0.891 nan 8.230 nan 0.000 0.465 41 T N -0.078 114.459 114.554 -0.029 0.000 2.940 41 T HA 0.847 5.197 4.350 0.000 0.000 0.288 41 T C -0.517 174.162 174.700 -0.034 0.000 1.033 41 T CA -0.538 61.547 62.100 -0.025 0.000 1.033 41 T CB 1.954 70.811 68.868 -0.018 0.000 1.079 41 T HN 0.931 nan 8.240 nan 0.000 0.496 42 A N 1.752 124.547 122.820 -0.042 0.000 2.410 42 A HA 0.673 4.993 4.320 0.000 0.000 0.289 42 A C -0.094 177.448 177.584 -0.069 0.000 1.200 42 A CA -0.776 51.230 52.037 -0.052 0.000 0.751 42 A CB 0.812 19.780 19.000 -0.053 0.000 1.161 42 A HN 0.756 nan 8.150 nan 0.000 0.459 43 S N 0.973 116.636 115.700 -0.062 0.000 2.489 43 S HA 0.585 5.055 4.470 0.000 0.000 0.291 43 S C 0.304 174.865 174.600 -0.065 0.000 1.151 43 S CA -0.512 57.644 58.200 -0.074 0.000 1.082 43 S CB 1.491 64.662 63.200 -0.050 0.000 1.019 43 S HN 0.568 nan 8.310 nan 0.000 0.492 44 V N 2.111 121.972 119.914 -0.089 0.000 2.997 44 V HA 0.772 4.892 4.120 0.000 0.000 0.311 44 V C 0.617 176.703 176.094 -0.013 0.000 1.066 44 V CA -0.372 61.900 62.300 -0.047 0.000 1.039 44 V CB 1.886 33.677 31.823 -0.054 0.000 1.081 44 V HN 0.920 nan 8.190 nan 0.000 0.467 45 T N 0.403 114.967 114.554 0.017 0.000 2.792 45 T HA 0.349 4.699 4.350 0.000 0.000 0.303 45 T C -0.904 173.820 174.700 0.040 0.000 1.310 45 T CA -0.581 61.536 62.100 0.028 0.000 1.007 45 T CB 1.846 70.735 68.868 0.034 0.000 1.335 45 T HN 0.732 nan 8.240 nan 0.000 0.504 46 E N 1.258 121.480 120.200 0.038 0.000 2.280 46 E HA 0.493 4.843 4.350 0.000 0.000 0.279 46 E C 0.400 177.023 176.600 0.039 0.000 1.325 46 E CA -0.251 56.172 56.400 0.038 0.000 1.486 46 E CB 0.146 29.865 29.700 0.032 0.000 1.466 46 E HN 0.889 nan 8.360 nan 0.000 0.473 47 G N -0.424 108.405 108.800 0.049 0.000 2.302 47 G HA2 0.104 4.064 3.960 0.000 0.000 0.264 47 G HA3 0.104 4.064 3.960 0.000 0.000 0.264 47 G C -0.823 174.122 174.900 0.075 0.000 1.335 47 G CA -0.345 44.786 45.100 0.052 0.000 0.982 47 G HN 0.384 nan 8.290 nan 0.000 0.473 48 V N -2.998 116.957 119.914 0.069 0.000 3.076 48 V HA 0.975 5.095 4.120 0.000 0.000 0.311 48 V C -2.386 173.726 176.094 0.031 0.000 1.346 48 V CA -1.071 61.286 62.300 0.095 0.000 1.056 48 V CB 0.301 32.189 31.823 0.108 0.000 1.093 48 V HN 0.951 nan 8.190 nan 0.000 0.468 58 G N 0.803 109.680 108.800 0.128 0.000 2.532 58 G HA2 0.584 4.544 3.960 0.000 0.000 0.291 58 G HA3 0.584 4.544 3.960 0.000 0.000 0.291 58 G C -1.564 173.514 174.900 0.296 0.000 1.349 58 G CA -0.356 44.840 45.100 0.160 0.000 1.038 58 G HN 0.560 nan 8.290 nan 0.000 0.518 59 W N -0.512 120.798 121.300 0.015 0.000 3.107 59 W HA 0.629 5.289 4.660 0.000 0.000 0.331 59 W C -2.143 174.385 176.519 0.016 0.000 1.204 59 W CA -0.809 56.545 57.345 0.016 0.000 1.184 59 W CB 1.872 31.340 29.460 0.014 0.000 1.421 59 W HN 0.501 nan 8.180 nan 0.000 0.544 60 L N 4.245 124.882 121.223 -0.975 0.000 2.409 60 L HA 0.569 4.909 4.340 0.000 0.000 0.272 60 L C -0.857 175.473 176.870 -0.899 0.000 0.980 60 L CA 0.042 54.465 54.840 -0.695 0.000 0.826 60 L CB 2.292 44.080 42.059 -0.452 0.000 1.268 60 L HN 0.371 nan 8.230 nan 0.000 0.407 61 T N 3.312 117.641 114.554 -0.375 0.000 2.907 61 T HA 0.887 5.237 4.350 0.000 0.000 0.292 61 T C -1.182 173.472 174.700 -0.077 0.000 1.043 61 T CA -0.162 61.846 62.100 -0.153 0.000 1.003 61 T CB 1.647 70.570 68.868 0.092 0.000 1.084 61 T HN 0.793 nan 8.240 nan 0.000 0.483 62 A N 2.998 125.801 122.820 -0.028 0.000 2.449 62 A HA 0.801 5.121 4.320 0.000 0.000 0.302 62 A C -1.071 176.534 177.584 0.035 0.000 1.048 62 A CA -0.685 51.348 52.037 -0.005 0.000 0.708 62 A CB 1.382 20.373 19.000 -0.015 0.000 1.274 62 A HN 0.805 nan 8.150 nan 0.000 0.410 63 E N 0.483 120.709 120.200 0.044 0.000 2.256 63 E HA 0.410 4.760 4.350 0.000 0.000 0.268 63 E C -1.928 174.732 176.600 0.100 0.000 0.877 63 E CA -0.428 56.013 56.400 0.068 0.000 0.757 63 E CB 2.514 32.239 29.700 0.043 0.000 1.183 63 E HN 0.644 nan 8.360 nan 0.000 0.418 64 Y N 2.118 122.408 120.300 -0.017 0.000 2.393 64 Y HA 0.730 5.280 4.550 0.000 0.000 0.341 64 Y C -1.243 174.644 175.900 -0.021 0.000 0.988 64 Y CA -0.592 57.493 58.100 -0.025 0.000 1.078 64 Y CB 1.332 39.776 38.460 -0.027 0.000 1.203 64 Y HN 0.624 nan 8.280 nan 0.000 0.453 65 A N 6.402 128.902 122.820 -0.534 0.000 2.606 65 A HA 0.714 5.034 4.320 0.000 0.000 0.293 65 A C -1.727 175.535 177.584 -0.537 0.000 1.082 65 A CA -1.083 50.729 52.037 -0.375 0.000 0.685 65 A CB 1.534 20.441 19.000 -0.155 0.000 1.284 65 A HN 0.776 nan 8.150 nan 0.000 0.408 66 M N 2.417 121.836 119.600 -0.302 0.000 2.243 66 M HA 0.402 4.882 4.480 0.000 0.000 0.324 66 M C -0.645 175.572 176.300 -0.138 0.000 1.031 66 M CA -0.378 54.782 55.300 -0.233 0.000 0.949 66 M CB 1.448 33.968 32.600 -0.133 0.000 1.615 66 M HN 0.583 nan 8.290 nan 0.000 0.430 67 L N 3.925 125.070 121.223 -0.130 0.000 2.506 67 L HA 0.010 4.350 4.340 0.000 0.000 0.281 67 L C -1.347 175.480 176.870 -0.072 0.000 1.228 67 L CA -1.167 53.620 54.840 -0.089 0.000 0.850 67 L CB 0.069 42.079 42.059 -0.082 0.000 1.110 67 L HN 0.435 nan 8.230 nan 0.000 0.496 68 P HA -0.190 nan 4.420 nan 0.000 0.216 68 P C 1.340 178.611 177.300 -0.048 0.000 1.154 68 P CA 1.462 64.537 63.100 -0.042 0.000 0.865 68 P CB 0.157 31.839 31.700 -0.031 0.000 0.789 69 S N -1.886 113.783 115.700 -0.052 0.000 2.593 69 S HA 0.260 4.730 4.470 0.000 0.000 0.217 69 S C 1.815 176.366 174.600 -0.081 0.000 0.966 69 S CA 0.347 58.513 58.200 -0.057 0.000 0.914 69 S CB -0.847 62.325 63.200 -0.047 0.000 0.776 69 S HN 0.075 nan 8.310 nan 0.000 0.523 70 A N 2.187 124.952 122.820 -0.092 0.000 1.972 70 A HA 0.087 4.407 4.320 0.000 0.000 0.219 70 A C 1.647 179.133 177.584 -0.163 0.000 1.169 70 A CA 1.408 53.374 52.037 -0.118 0.000 0.635 70 A CB -1.319 17.611 19.000 -0.116 0.000 0.810 70 A HN 0.716 nan 8.150 nan 0.000 0.446 71 T N -4.142 110.322 114.554 -0.151 0.000 2.874 71 T HA 0.361 4.711 4.350 0.000 0.000 0.281 71 T C 0.925 175.497 174.700 -0.213 0.000 0.994 71 T CA -0.193 61.779 62.100 -0.214 0.000 1.015 71 T CB 0.428 69.222 68.868 -0.123 0.000 1.028 71 T HN 0.335 nan 8.240 nan 0.000 0.523 72 H N 0.389 119.334 119.070 -0.208 0.000 2.319 72 H HA -0.005 4.551 4.556 0.000 0.000 0.297 72 H C 1.085 176.347 175.328 -0.110 0.000 1.097 72 H CA 1.615 57.552 56.048 -0.184 0.000 1.285 72 H CB -0.222 29.381 29.762 -0.266 0.000 1.368 72 H HN 0.575 nan 8.280 nan 0.000 0.495 73 S N 0.067 115.787 115.700 0.034 0.000 2.449 73 S HA 0.281 4.751 4.470 0.000 0.000 0.310 73 S C -0.098 174.496 174.600 -0.009 0.000 1.096 73 S CA -0.776 57.431 58.200 0.012 0.000 1.095 73 S CB 1.338 64.550 63.200 0.020 0.000 1.007 73 S HN 0.303 nan 8.310 nan 0.000 0.474 74 R N 2.879 123.370 120.500 -0.013 0.000 2.523 74 R HA 0.018 4.358 4.340 0.000 0.000 0.281 74 R C -0.111 176.181 176.300 -0.013 0.000 0.969 74 R CA 0.466 56.554 56.100 -0.020 0.000 1.093 74 R CB 0.091 30.381 30.300 -0.017 0.000 0.917 74 R HN 0.710 nan 8.270 nan 0.000 0.408 75 S N 2.984 118.673 115.700 -0.018 0.000 2.608 75 S HA 0.231 4.701 4.470 0.000 0.000 0.291 75 S C -0.754 173.841 174.600 -0.008 0.000 1.146 75 S CA -1.209 56.986 58.200 -0.009 0.000 1.043 75 S CB 1.716 64.911 63.200 -0.007 0.000 1.037 75 S HN 0.543 nan 8.310 nan 0.000 0.520 76 D N 1.430 121.829 120.400 -0.002 0.000 2.424 76 D HA 0.107 4.747 4.640 0.000 0.000 0.244 76 D C 0.373 176.670 176.300 -0.004 0.000 1.134 76 D CA 0.191 54.190 54.000 -0.002 0.000 0.881 76 D CB 0.402 41.204 40.800 0.003 0.000 1.191 76 D HN 0.460 nan 8.370 nan 0.000 0.445 77 R N 1.747 122.243 120.500 -0.007 0.000 2.489 77 R HA -0.022 4.318 4.340 0.000 0.000 0.287 77 R C 1.034 177.333 176.300 -0.003 0.000 1.053 77 R CA 0.119 56.213 56.100 -0.009 0.000 1.036 77 R CB 0.460 30.753 30.300 -0.011 0.000 0.966 77 R HN 0.460 nan 8.270 nan 0.000 0.432 78 E N 0.969 121.168 120.200 -0.002 0.000 2.106 78 E HA -0.177 4.173 4.350 0.000 0.000 0.192 78 E C 1.760 178.363 176.600 0.005 0.000 0.984 78 E CA 1.661 58.064 56.400 0.006 0.000 0.806 78 E CB 0.160 29.867 29.700 0.011 0.000 0.750 78 E HN 0.761 nan 8.360 nan 0.000 0.458 79 S N 0.287 115.987 115.700 0.001 0.000 2.399 79 S HA -0.122 4.349 4.470 0.000 0.000 0.231 79 S C 2.138 176.739 174.600 0.001 0.000 1.022 79 S CA 0.925 59.126 58.200 0.001 0.000 0.983 79 S CB -0.356 62.843 63.200 -0.002 0.000 0.803 79 S HN 0.037 nan 8.310 nan 0.000 0.480 80 V N 1.909 121.823 119.914 -0.000 0.000 2.407 80 V HA 0.001 4.121 4.120 0.000 0.000 0.245 80 V C 2.916 179.011 176.094 0.003 0.000 1.041 80 V CA 1.575 63.875 62.300 0.000 0.000 1.040 80 V CB -0.711 31.111 31.823 -0.001 0.000 0.671 80 V HN 0.415 nan 8.190 nan 0.000 0.455 81 R N -0.017 120.485 120.500 0.004 0.000 2.105 81 R HA -0.074 4.266 4.340 0.000 0.000 0.239 81 R C 1.757 178.061 176.300 0.007 0.000 1.135 81 R CA 1.197 57.301 56.100 0.006 0.000 0.967 81 R CB -0.346 29.959 30.300 0.008 0.000 0.861 81 R HN 0.655 nan 8.270 nan 0.000 0.442 82 G N 0.714 109.518 108.800 0.007 0.000 2.144 82 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 82 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 82 G C -0.295 174.612 174.900 0.010 0.000 0.988 82 G CA 0.179 45.284 45.100 0.008 0.000 0.659 82 G HN 0.487 nan 8.290 nan 0.000 0.522 83 R N -1.577 118.931 120.500 0.012 0.000 2.634 83 R HA 0.699 5.039 4.340 0.000 0.000 0.263 83 R C -0.973 175.339 176.300 0.019 0.000 1.060 83 R CA -1.266 54.844 56.100 0.015 0.000 0.898 83 R CB 0.614 30.923 30.300 0.015 0.000 1.253 83 R HN 0.087 nan 8.270 nan 0.000 0.461 84 L N 2.099 123.336 121.223 0.024 0.000 2.426 84 L HA 0.295 4.635 4.340 0.000 0.000 0.271 84 L C 0.626 177.515 176.870 0.032 0.000 1.169 84 L CA 0.356 55.214 54.840 0.031 0.000 0.836 84 L CB 1.253 43.334 42.059 0.036 0.000 1.112 84 L HN 0.894 nan 8.230 nan 0.000 0.465 85 S N 0.890 116.613 115.700 0.038 0.000 2.593 85 S HA 0.323 4.793 4.470 0.000 0.000 0.269 85 S C 1.298 175.919 174.600 0.035 0.000 1.334 85 S CA -0.232 57.990 58.200 0.037 0.000 1.015 85 S CB 1.028 64.254 63.200 0.044 0.000 0.912 85 S HN 0.780 nan 8.310 nan 0.000 0.541 86 G N 0.899 109.716 108.800 0.027 0.000 2.418 86 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 86 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 86 G C 1.421 176.330 174.900 0.014 0.000 1.158 86 G CA 0.740 45.852 45.100 0.020 0.000 0.771 86 G HN 0.834 nan 8.290 nan 0.000 0.545 87 R N -0.057 120.453 120.500 0.017 0.000 2.096 87 R HA -0.124 4.216 4.340 0.000 0.000 0.240 87 R C 2.528 178.822 176.300 -0.010 0.000 1.139 87 R CA 2.141 58.241 56.100 -0.001 0.000 0.952 87 R CB -0.826 29.487 30.300 0.021 0.000 0.854 87 R HN 0.304 nan 8.270 nan 0.000 0.436 88 T N 1.120 115.708 114.554 0.056 0.000 2.684 88 T HA -0.182 4.168 4.350 0.000 0.000 0.267 88 T C 1.840 176.577 174.700 0.062 0.000 1.036 88 T CA 1.751 63.923 62.100 0.119 0.000 1.148 88 T CB -0.169 68.783 68.868 0.139 0.000 0.863 88 T HN 0.454 nan 8.240 nan 0.000 0.436 89 Q N 0.312 120.135 119.800 0.039 0.000 2.119 89 Q HA -0.095 4.245 4.340 0.000 0.000 0.201 89 Q C 2.427 178.429 176.000 0.004 0.000 0.972 89 Q CA 1.059 56.879 55.803 0.030 0.000 0.847 89 Q CB -0.149 28.607 28.738 0.030 0.000 0.903 89 Q HN 0.624 nan 8.270 nan 0.000 0.433 90 E N 0.978 121.169 120.200 -0.016 0.000 2.038 90 E HA -0.219 4.131 4.350 0.000 0.000 0.195 90 E C 1.890 178.446 176.600 -0.073 0.000 1.000 90 E CA 1.151 57.529 56.400 -0.036 0.000 0.803 90 E CB -0.038 29.637 29.700 -0.041 0.000 0.750 90 E HN 0.326 nan 8.360 nan 0.000 0.448 91 I N 0.368 120.851 120.570 -0.144 0.000 2.286 91 I HA -0.204 3.966 4.170 0.000 0.000 0.245 91 I C 2.548 178.586 176.117 -0.132 0.000 1.104 91 I CA 0.617 61.771 61.300 -0.243 0.000 1.397 91 I CB -0.166 37.450 38.000 -0.640 0.000 1.072 91 I HN 0.049 nan 8.210 nan 0.000 0.417 92 S N 0.787 116.461 115.700 -0.043 0.000 2.365 92 S HA -0.215 4.255 4.470 0.000 0.000 0.225 92 S C 2.088 176.695 174.600 0.013 0.000 1.039 92 S CA 1.499 59.718 58.200 0.032 0.000 1.033 92 S CB -0.330 62.910 63.200 0.067 0.000 0.887 92 S HN 0.378 nan 8.310 nan 0.000 0.447 93 R N 0.403 120.908 120.500 0.009 0.000 2.081 93 R HA -0.026 4.314 4.340 0.000 0.000 0.235 93 R C 2.371 178.672 176.300 0.001 0.000 1.131 93 R CA 1.157 57.268 56.100 0.018 0.000 0.960 93 R CB -0.602 29.712 30.300 0.025 0.000 0.856 93 R HN 0.275 nan 8.270 nan 0.000 0.436 94 L N 1.261 122.472 121.223 -0.019 0.000 2.012 94 L HA -0.157 4.184 4.340 0.000 0.000 0.210 94 L C 1.973 178.829 176.870 -0.023 0.000 1.073 94 L CA 1.711 56.536 54.840 -0.025 0.000 0.748 94 L CB -0.286 41.744 42.059 -0.048 0.000 0.891 94 L HN 0.142 nan 8.230 nan 0.000 0.431 95 I N -0.600 119.953 120.570 -0.027 0.000 2.226 95 I HA -0.222 3.948 4.170 0.000 0.000 0.245 95 I C 2.458 178.561 176.117 -0.022 0.000 1.100 95 I CA 1.344 62.635 61.300 -0.016 0.000 1.374 95 I CB -1.125 36.876 38.000 0.001 0.000 1.057 95 I HN 0.438 nan 8.210 nan 0.000 0.413 96 G N 0.323 109.103 108.800 -0.034 0.000 2.408 96 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 96 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 96 G C 1.803 176.649 174.900 -0.091 0.000 1.150 96 G CA 0.437 45.488 45.100 -0.081 0.000 0.776 96 G HN 0.258 nan 8.290 nan 0.000 0.542 97 R N 0.241 120.717 120.500 -0.040 0.000 2.092 97 R HA -0.015 4.325 4.340 0.000 0.000 0.231 97 R C 2.787 179.078 176.300 -0.015 0.000 1.119 97 R CA 1.480 57.568 56.100 -0.021 0.000 0.970 97 R CB -0.168 30.137 30.300 0.008 0.000 0.864 97 R HN 0.334 nan 8.270 nan 0.000 0.440 98 S N 0.869 116.564 115.700 -0.008 0.000 2.348 98 S HA -0.103 4.367 4.470 0.000 0.000 0.221 98 S C 1.847 176.460 174.600 0.022 0.000 1.033 98 S CA 1.175 59.380 58.200 0.010 0.000 1.010 98 S CB -0.189 63.019 63.200 0.013 0.000 0.891 98 S HN 0.274 nan 8.310 nan 0.000 0.442 99 L N 0.716 121.947 121.223 0.014 0.000 2.093 99 L HA -0.021 4.320 4.340 0.000 0.000 0.208 99 L C 2.665 179.535 176.870 -0.000 0.000 1.085 99 L CA 1.043 55.906 54.840 0.037 0.000 0.755 99 L CB -0.398 41.666 42.059 0.010 0.000 0.904 99 L HN 0.195 nan 8.230 nan 0.000 0.435 100 R N -0.036 120.428 120.500 -0.061 0.000 2.152 100 R HA -0.103 4.237 4.340 0.000 0.000 0.232 100 R C 2.350 178.640 176.300 -0.016 0.000 1.117 100 R CA 1.058 57.108 56.100 -0.082 0.000 0.981 100 R CB -0.273 29.936 30.300 -0.152 0.000 0.870 100 R HN 0.344 nan 8.270 nan 0.000 0.451 101 A N -0.469 122.354 122.820 0.006 0.000 2.067 101 A HA -0.133 4.187 4.320 0.000 0.000 0.219 101 A C 1.600 179.204 177.584 0.033 0.000 1.158 101 A CA 1.040 53.090 52.037 0.022 0.000 0.661 101 A CB -0.065 18.949 19.000 0.024 0.000 0.801 101 A HN 0.421 nan 8.150 nan 0.000 0.452 102 c N -0.790 117.840 118.600 0.051 0.000 2.994 102 c HA 0.597 5.167 4.570 0.000 0.000 0.284 102 c C 0.196 174.335 174.090 0.082 0.000 1.404 102 c CA -0.569 55.805 56.329 0.074 0.000 1.775 102 c CB -1.601 40.977 42.510 0.113 0.000 2.458 102 c HN 0.562 nan 8.230 nan 0.000 0.593 103 I N 0.944 121.543 120.570 0.048 0.000 2.569 103 I HA 0.341 4.511 4.170 0.000 0.000 0.290 103 I C -1.445 174.687 176.117 0.025 0.000 1.088 103 I CA -0.100 61.221 61.300 0.034 0.000 1.047 103 I CB 1.301 39.309 38.000 0.013 0.000 1.237 103 I HN -0.075 nan 8.210 nan 0.000 0.421 104 D N 7.532 127.950 120.400 0.030 0.000 2.374 104 D HA 0.162 4.802 4.640 0.000 0.000 0.240 104 D C 1.057 177.380 176.300 0.037 0.000 1.229 104 D CA 0.075 54.096 54.000 0.034 0.000 0.895 104 D CB 0.820 41.639 40.800 0.032 0.000 1.046 104 D HN 0.582 nan 8.370 nan 0.000 0.498 105 L N 2.966 124.218 121.223 0.048 0.000 2.191 105 L HA -0.153 4.187 4.340 0.000 0.000 0.212 105 L C 2.312 179.225 176.870 0.072 0.000 1.103 105 L CA 1.051 55.931 54.840 0.066 0.000 0.769 105 L CB -0.236 41.891 42.059 0.114 0.000 0.908 105 L HN 0.424 nan 8.230 nan 0.000 0.438 106 A N 0.011 122.869 122.820 0.063 0.000 1.897 106 A HA -0.071 4.249 4.320 0.000 0.000 0.215 106 A C 2.554 180.162 177.584 0.041 0.000 1.181 106 A CA 1.387 53.455 52.037 0.053 0.000 0.620 106 A CB -0.526 18.501 19.000 0.046 0.000 0.821 106 A HN 0.364 nan 8.150 nan 0.000 0.443 107 A N -0.653 122.188 122.820 0.036 0.000 1.933 107 A HA 0.149 4.469 4.320 0.000 0.000 0.218 107 A C 1.244 178.845 177.584 0.028 0.000 1.175 107 A CA 0.948 53.002 52.037 0.028 0.000 0.628 107 A CB -0.656 18.359 19.000 0.025 0.000 0.814 107 A HN 0.518 nan 8.150 nan 0.000 0.444 108 L N -0.850 120.393 121.223 0.033 0.000 2.473 108 L HA 0.432 4.772 4.340 0.000 0.000 0.265 108 L C 1.290 178.183 176.870 0.039 0.000 1.243 108 L CA 0.682 55.542 54.840 0.034 0.000 0.822 108 L CB -0.111 41.970 42.059 0.036 0.000 1.101 108 L HN 0.269 nan 8.230 nan 0.000 0.507 109 G N 0.191 109.015 108.800 0.040 0.000 2.516 109 G HA2 0.172 4.132 3.960 0.000 0.000 0.276 109 G HA3 0.172 4.132 3.960 0.000 0.000 0.276 109 G C -0.170 174.760 174.900 0.051 0.000 1.390 109 G CA 0.010 45.134 45.100 0.041 0.000 1.050 109 G HN 0.786 nan 8.290 nan 0.000 0.519 110 E N -0.350 119.878 120.200 0.047 0.000 2.424 110 E HA 0.046 4.396 4.350 0.000 0.000 0.237 110 E C -0.402 176.235 176.600 0.061 0.000 1.381 110 E CA -0.064 56.367 56.400 0.052 0.000 1.587 110 E CB -0.737 28.986 29.700 0.038 0.000 1.398 110 E HN 0.428 nan 8.360 nan 0.000 0.439 111 N N -0.016 118.726 118.700 0.070 0.000 2.381 111 N HA 0.370 5.110 4.740 0.000 0.000 0.294 111 N C -1.062 174.504 175.510 0.093 0.000 1.216 111 N CA -0.809 52.284 53.050 0.072 0.000 0.803 111 N CB 1.883 40.405 38.487 0.059 0.000 1.372 111 N HN -0.088 nan 8.380 nan 0.000 0.500 112 T N 0.490 115.097 114.554 0.088 0.000 2.888 112 T HA 0.526 4.876 4.350 0.000 0.000 0.284 112 T C -0.343 174.379 174.700 0.036 0.000 1.017 112 T CA -0.461 61.697 62.100 0.096 0.000 1.022 112 T CB 0.810 69.763 68.868 0.142 0.000 1.013 112 T HN 0.266 nan 8.240 nan 0.000 0.465 113 I N 2.149 122.715 120.570 -0.008 0.000 2.420 113 I HA 0.458 4.628 4.170 0.000 0.000 0.282 113 I C 0.161 176.246 176.117 -0.053 0.000 1.019 113 I CA -0.972 60.305 61.300 -0.037 0.000 1.130 113 I CB 1.178 39.144 38.000 -0.057 0.000 1.262 113 I HN 0.689 nan 8.210 nan 0.000 0.454 114 A N 8.171 130.974 122.820 -0.029 0.000 2.310 114 A HA 0.542 4.862 4.320 0.000 0.000 0.300 114 A C -0.156 177.408 177.584 -0.033 0.000 1.269 114 A CA -0.339 51.685 52.037 -0.022 0.000 0.909 114 A CB 0.027 19.028 19.000 0.001 0.000 1.144 114 A HN 0.532 nan 8.150 nan 0.000 0.540 115 I N 2.964 123.510 120.570 -0.039 0.000 2.342 115 I HA 0.248 4.418 4.170 0.000 0.000 0.291 115 I C -0.383 175.726 176.117 -0.015 0.000 1.010 115 I CA -0.098 61.182 61.300 -0.032 0.000 1.308 115 I CB 1.045 39.023 38.000 -0.037 0.000 1.400 115 I HN 0.534 nan 8.210 nan 0.000 0.488 116 D N 6.140 126.529 120.400 -0.018 0.000 2.492 116 D HA 0.296 4.936 4.640 0.000 0.000 0.248 116 D C -1.095 175.187 176.300 -0.030 0.000 1.101 116 D CA -0.053 53.935 54.000 -0.018 0.000 0.840 116 D CB 2.237 43.022 40.800 -0.024 0.000 1.209 116 D HN 0.402 nan 8.370 nan 0.000 0.524 117 C N 2.686 121.967 119.300 -0.031 0.000 2.291 117 C HA 0.348 4.808 4.460 0.000 0.000 0.322 117 C C -0.265 174.610 174.990 -0.191 0.000 1.205 117 C CA -0.919 58.060 59.018 -0.064 0.000 1.495 117 C CB 0.351 28.113 27.740 0.036 0.000 2.127 117 C HN 0.407 nan 8.230 nan 0.000 0.452 118 D N 2.552 122.838 120.400 -0.191 0.000 2.425 118 D HA 0.241 4.881 4.640 0.000 0.000 0.240 118 D C -0.551 175.603 176.300 -0.243 0.000 1.080 118 D CA -0.105 53.749 54.000 -0.242 0.000 0.836 118 D CB 2.423 43.132 40.800 -0.151 0.000 1.125 118 D HN 0.234 nan 8.370 nan 0.000 0.525 119 V N 4.203 123.927 119.914 -0.317 0.000 2.415 119 V HA 0.043 4.163 4.120 0.000 0.000 0.267 119 V C 1.725 177.717 176.094 -0.171 0.000 1.042 119 V CA -0.019 62.141 62.300 -0.234 0.000 1.000 119 V CB 0.835 32.517 31.823 -0.235 0.000 1.015 119 V HN 0.488 nan 8.190 nan 0.000 0.478 120 L N 3.104 124.239 121.223 -0.146 0.000 2.209 120 L HA 0.155 4.495 4.340 0.000 0.000 0.207 120 L C 1.044 177.851 176.870 -0.105 0.000 1.094 120 L CA 0.937 55.708 54.840 -0.116 0.000 0.790 120 L CB -0.013 41.976 42.059 -0.116 0.000 0.932 120 L HN 0.680 nan 8.230 nan 0.000 0.447 121 Q N -0.089 119.647 119.800 -0.107 0.000 2.284 121 Q HA 0.604 4.944 4.340 0.000 0.000 0.269 121 Q C -1.678 174.263 176.000 -0.099 0.000 1.026 121 Q CA -0.451 55.290 55.803 -0.103 0.000 0.831 121 Q CB 2.492 31.183 28.738 -0.078 0.000 1.322 121 Q HN 0.122 nan 8.270 nan 0.000 0.419 122 A N 3.020 125.760 122.820 -0.134 0.000 2.267 122 A HA 0.447 4.767 4.320 0.000 0.000 0.315 122 A C -0.752 176.744 177.584 -0.147 0.000 1.297 122 A CA -0.368 51.602 52.037 -0.111 0.000 0.865 122 A CB 0.780 19.719 19.000 -0.103 0.000 1.165 122 A HN 0.732 nan 8.150 nan 0.000 0.513 123 D N 2.117 122.503 120.400 -0.022 0.000 2.895 123 D HA 0.428 5.068 4.640 0.000 0.000 0.350 123 D C 0.437 176.826 176.300 0.149 0.000 1.389 123 D CA 0.920 54.956 54.000 0.060 0.000 0.812 123 D CB 0.036 40.906 40.800 0.117 0.000 1.164 123 D HN 1.361 nan 8.370 nan 0.000 0.455 124 G N -0.728 108.160 108.800 0.146 0.000 2.721 124 G HA2 0.354 4.314 3.960 0.000 0.000 0.686 124 G HA3 0.354 4.314 3.960 0.000 0.000 0.686 124 G C 0.768 175.738 174.900 0.117 0.000 1.236 124 G CA -0.143 45.045 45.100 0.147 0.000 0.786 124 G HN 1.091 nan 8.290 nan 0.000 0.616 125 G N 0.014 108.874 108.800 0.101 0.000 2.249 125 G HA2 0.022 3.982 3.960 0.000 0.000 0.273 125 G HA3 0.022 3.982 3.960 0.000 0.000 0.273 125 G C 1.667 176.591 174.900 0.041 0.000 1.036 125 G CA 1.788 46.953 45.100 0.109 0.000 0.824 125 G HN 2.646 nan 8.290 nan 0.000 0.504 126 T N -1.407 113.168 114.554 0.035 0.000 2.777 126 T HA -0.119 4.231 4.350 0.000 0.000 0.266 126 T C 2.363 177.083 174.700 0.033 0.000 1.040 126 T CA 1.648 63.764 62.100 0.027 0.000 1.141 126 T CB -0.206 68.740 68.868 0.130 0.000 0.868 126 T HN 0.753 nan 8.240 nan 0.000 0.444 127 R N 1.837 122.337 120.500 0.000 0.000 2.115 127 R HA -0.064 4.276 4.340 0.000 0.000 0.226 127 R C 2.379 178.637 176.300 -0.070 0.000 1.100 127 R CA 1.943 57.992 56.100 -0.085 0.000 0.980 127 R CB -1.624 28.535 30.300 -0.235 0.000 0.875 127 R HN 0.620 nan 8.270 nan 0.000 0.445 128 T N -1.307 113.218 114.554 -0.047 0.000 2.904 128 T HA 0.132 4.482 4.350 0.000 0.000 0.267 128 T C 2.260 176.887 174.700 -0.121 0.000 1.059 128 T CA 0.886 62.980 62.100 -0.010 0.000 1.137 128 T CB -0.183 68.746 68.868 0.101 0.000 0.879 128 T HN 0.323 nan 8.240 nan 0.000 0.467 129 A N 2.030 124.606 122.820 -0.407 0.000 1.898 129 A HA 0.359 4.679 4.320 0.000 0.000 0.216 129 A C 2.842 180.168 177.584 -0.429 0.000 1.181 129 A CA 1.781 53.233 52.037 -0.975 0.000 0.620 129 A CB -1.445 16.876 19.000 -1.130 0.000 0.819 129 A HN 0.708 nan 8.150 nan 0.000 0.442 130 A N 0.152 122.850 122.820 -0.203 0.000 1.883 130 A HA -0.150 4.170 4.320 0.000 0.000 0.217 130 A C 2.140 179.696 177.584 -0.047 0.000 1.186 130 A CA 1.700 53.696 52.037 -0.069 0.000 0.624 130 A CB -0.693 18.367 19.000 0.100 0.000 0.822 130 A HN 0.512 nan 8.150 nan 0.000 0.444 131 I N -0.580 119.966 120.570 -0.040 0.000 2.179 131 I HA -0.231 3.939 4.170 0.000 0.000 0.242 131 I C 2.591 178.718 176.117 0.016 0.000 1.088 131 I CA 1.818 63.115 61.300 -0.004 0.000 1.357 131 I CB -0.783 37.212 38.000 -0.009 0.000 1.051 131 I HN 0.265 nan 8.210 nan 0.000 0.409 132 T N 0.400 114.945 114.554 -0.016 0.000 2.788 132 T HA -0.126 4.224 4.350 0.000 0.000 0.268 132 T C 1.855 176.588 174.700 0.055 0.000 1.044 132 T CA 1.526 63.641 62.100 0.026 0.000 1.139 132 T CB -0.640 68.285 68.868 0.095 0.000 0.867 132 T HN 0.600 nan 8.240 nan 0.000 0.454 133 G N 0.797 109.586 108.800 -0.018 0.000 2.408 133 G HA2 0.104 4.064 3.960 0.000 0.000 0.215 133 G HA3 0.104 4.064 3.960 0.000 0.000 0.215 133 G C 1.831 176.745 174.900 0.024 0.000 1.156 133 G CA 0.677 45.772 45.100 -0.008 0.000 0.793 133 G HN 0.556 nan 8.290 nan 0.000 0.535 134 A N 0.104 122.938 122.820 0.024 0.000 1.978 134 A HA -0.074 4.246 4.320 0.000 0.000 0.220 134 A C 2.145 179.761 177.584 0.054 0.000 1.170 134 A CA 1.698 53.751 52.037 0.026 0.000 0.636 134 A CB -0.625 18.389 19.000 0.024 0.000 0.810 134 A HN 0.514 nan 8.150 nan 0.000 0.448 135 Y N 0.583 120.884 120.300 0.002 0.000 2.200 135 Y HA -0.159 4.391 4.550 0.000 0.000 0.290 135 Y C 2.263 178.182 175.900 0.033 0.000 1.137 135 Y CA 1.914 60.028 58.100 0.023 0.000 1.163 135 Y CB -0.295 38.193 38.460 0.047 0.000 0.988 135 Y HN 0.062 nan 8.280 nan 0.000 0.518 136 V N 0.802 120.768 119.914 0.087 0.000 2.332 136 V HA -0.361 3.759 4.120 0.000 0.000 0.248 136 V C 2.710 178.758 176.094 -0.078 0.000 1.055 136 V CA 1.861 64.165 62.300 0.006 0.000 1.038 136 V CB -1.723 30.150 31.823 0.084 0.000 0.651 136 V HN 0.585 nan 8.190 nan 0.000 0.450 137 A N 0.073 122.862 122.820 -0.053 0.000 1.877 137 A HA -0.213 4.107 4.320 0.000 0.000 0.216 137 A C 2.186 179.720 177.584 -0.082 0.000 1.186 137 A CA 2.156 54.162 52.037 -0.051 0.000 0.620 137 A CB -0.656 18.322 19.000 -0.037 0.000 0.822 137 A HN 0.462 nan 8.150 nan 0.000 0.443 138 L N -0.060 121.081 121.223 -0.137 0.000 2.042 138 L HA -0.136 4.204 4.340 0.000 0.000 0.210 138 L C 2.630 179.383 176.870 -0.197 0.000 1.076 138 L CA 2.343 57.083 54.840 -0.166 0.000 0.749 138 L CB -0.987 40.952 42.059 -0.200 0.000 0.893 138 L HN 0.370 nan 8.230 nan 0.000 0.432 139 A N -0.677 121.946 122.820 -0.328 0.000 1.865 139 A HA -0.256 4.064 4.320 0.000 0.000 0.217 139 A C 2.050 179.608 177.584 -0.044 0.000 1.191 139 A CA 2.030 53.922 52.037 -0.241 0.000 0.623 139 A CB -1.044 17.787 19.000 -0.282 0.000 0.826 139 A HN 0.545 nan 8.150 nan 0.000 0.444 140 D N -0.124 120.287 120.400 0.018 0.000 2.149 140 D HA -0.058 4.582 4.640 0.000 0.000 0.198 140 D C 2.183 178.614 176.300 0.218 0.000 0.990 140 D CA 1.445 55.560 54.000 0.192 0.000 0.839 140 D CB -0.395 40.502 40.800 0.160 0.000 0.948 140 D HN 0.441 nan 8.370 nan 0.000 0.460 141 A N 0.400 123.273 122.820 0.087 0.000 1.902 141 A HA -0.128 4.192 4.320 0.000 0.000 0.217 141 A C 2.525 180.162 177.584 0.089 0.000 1.181 141 A CA 1.121 53.198 52.037 0.066 0.000 0.623 141 A CB -0.668 18.325 19.000 -0.012 0.000 0.818 141 A HN 0.148 nan 8.150 nan 0.000 0.443 142 V N -0.319 119.617 119.914 0.036 0.000 2.295 142 V HA -0.234 3.886 4.120 0.000 0.000 0.246 142 V C 2.746 178.861 176.094 0.034 0.000 1.049 142 V CA 2.484 64.800 62.300 0.026 0.000 1.024 142 V CB -1.311 30.506 31.823 -0.010 0.000 0.648 142 V HN 0.601 nan 8.190 nan 0.000 0.447 143 T N -0.831 113.744 114.554 0.036 0.000 2.665 143 T HA -0.316 4.034 4.350 0.000 0.000 0.268 143 T C 1.699 176.349 174.700 -0.083 0.000 1.035 143 T CA 2.514 64.605 62.100 -0.016 0.000 1.151 143 T CB -0.460 68.419 68.868 0.018 0.000 0.862 143 T HN 0.610 nan 8.240 nan 0.000 0.438 144 Y N 1.484 121.686 120.300 -0.163 0.000 2.097 144 Y HA -0.141 4.409 4.550 0.000 0.000 0.282 144 Y C 2.144 177.978 175.900 -0.109 0.000 1.152 144 Y CA 1.311 59.299 58.100 -0.187 0.000 1.136 144 Y CB -0.423 37.996 38.460 -0.069 0.000 0.975 144 Y HN 0.117 nan 8.280 nan 0.000 0.498 145 L N -0.244 121.087 121.223 0.179 0.000 2.012 145 L HA -0.265 4.075 4.340 0.000 0.000 0.210 145 L C 2.808 179.661 176.870 -0.027 0.000 1.073 145 L CA 1.791 56.691 54.840 0.101 0.000 0.748 145 L CB -0.948 41.173 42.059 0.104 0.000 0.891 145 L HN 0.406 nan 8.230 nan 0.000 0.431 146 S N 0.106 115.783 115.700 -0.039 0.000 2.382 146 S HA -0.152 4.318 4.470 0.000 0.000 0.228 146 S C 2.094 176.632 174.600 -0.103 0.000 1.027 146 S CA 0.825 58.991 58.200 -0.056 0.000 0.991 146 S CB -0.473 62.702 63.200 -0.042 0.000 0.823 146 S HN 0.341 nan 8.310 nan 0.000 0.469 147 A N 1.092 123.812 122.820 -0.167 0.000 2.172 147 A HA 0.516 4.836 4.320 0.000 0.000 0.216 147 A C 2.115 179.556 177.584 -0.238 0.000 1.154 147 A CA 1.192 53.099 52.037 -0.217 0.000 0.701 147 A CB -0.845 17.969 19.000 -0.309 0.000 0.789 147 A HN 0.936 nan 8.150 nan 0.000 0.465 148 A N -1.962 120.714 122.820 -0.239 0.000 2.348 148 A HA 0.457 4.777 4.320 0.000 0.000 0.224 148 A C 1.680 179.204 177.584 -0.100 0.000 1.227 148 A CA 0.966 52.883 52.037 -0.200 0.000 0.885 148 A CB -0.716 18.144 19.000 -0.234 0.000 0.933 148 A HN 1.706 nan 8.150 nan 0.000 0.506 149 G N 0.211 108.962 108.800 -0.082 0.000 2.187 149 G HA2 -0.332 3.628 3.960 0.000 0.000 0.261 149 G HA3 -0.332 3.628 3.960 0.000 0.000 0.261 149 G C 0.649 175.534 174.900 -0.026 0.000 1.000 149 G CA 1.036 46.108 45.100 -0.047 0.000 0.718 149 G HN 0.565 nan 8.290 nan 0.000 0.519 150 K N -0.601 119.788 120.400 -0.018 0.000 2.469 150 K HA 0.470 4.790 4.320 0.000 0.000 0.201 150 K C 0.730 177.339 176.600 0.015 0.000 1.028 150 K CA -0.085 56.206 56.287 0.006 0.000 1.170 150 K CB 0.364 32.879 32.500 0.025 0.000 0.874 150 K HN 0.386 nan 8.250 nan 0.000 0.507 151 L N -0.123 121.103 121.223 0.005 0.000 2.334 151 L HA 0.200 4.540 4.340 0.000 0.000 0.276 151 L C 1.216 178.090 176.870 0.008 0.000 1.014 151 L CA -0.314 54.532 54.840 0.010 0.000 0.815 151 L CB 1.858 43.921 42.059 0.006 0.000 1.268 151 L HN 0.012 nan 8.230 nan 0.000 0.428 152 S N 0.431 116.139 115.700 0.013 0.000 2.458 152 S HA 0.038 4.508 4.470 0.000 0.000 0.223 152 S C 0.161 174.767 174.600 0.010 0.000 1.019 152 S CA 0.444 58.651 58.200 0.012 0.000 0.937 152 S CB 0.114 63.325 63.200 0.017 0.000 0.788 152 S HN 0.648 nan 8.310 nan 0.000 0.511 153 D N 0.728 121.135 120.400 0.011 0.000 2.502 153 D HA 0.413 5.053 4.640 0.000 0.000 0.249 153 D C -1.934 174.370 176.300 0.007 0.000 1.092 153 D CA -1.952 52.054 54.000 0.010 0.000 0.839 153 D CB 1.712 42.520 40.800 0.014 0.000 1.264 153 D HN -0.057 nan 8.370 nan 0.000 0.511 154 P HA -0.103 nan 4.420 nan 0.000 0.217 154 P C -0.094 177.209 177.300 0.004 0.000 1.148 154 P CA 0.977 64.077 63.100 0.000 0.000 0.828 154 P CB 0.404 32.104 31.700 -0.001 0.000 0.783 155 R N -1.200 119.306 120.500 0.010 0.000 2.487 155 R HA 0.245 4.585 4.340 0.000 0.000 0.288 155 R C -2.192 174.120 176.300 0.019 0.000 1.394 155 R CA -1.626 54.483 56.100 0.015 0.000 1.155 155 R CB 0.629 30.939 30.300 0.017 0.000 1.156 155 R HN 0.107 nan 8.270 nan 0.000 0.553 156 P HA 0.047 nan 4.420 nan 0.000 0.227 156 P C 0.237 177.556 177.300 0.031 0.000 1.161 156 P CA 0.489 63.602 63.100 0.022 0.000 0.788 156 P CB 0.491 32.201 31.700 0.017 0.000 0.822 157 L N 0.494 121.741 121.223 0.039 0.000 2.281 157 L HA 0.160 4.500 4.340 0.000 0.000 0.285 157 L C 1.295 178.207 176.870 0.070 0.000 1.074 157 L CA -0.122 54.760 54.840 0.070 0.000 0.817 157 L CB 0.875 42.991 42.059 0.094 0.000 1.168 157 L HN -0.036 nan 8.230 nan 0.000 0.434 158 S N 0.531 116.270 115.700 0.066 0.000 2.535 158 S HA 0.164 4.634 4.470 0.000 0.000 0.214 158 S C 0.405 175.025 174.600 0.034 0.000 0.980 158 S CA -0.225 58.000 58.200 0.042 0.000 0.907 158 S CB -0.185 63.033 63.200 0.030 0.000 0.790 158 S HN 0.770 nan 8.310 nan 0.000 0.510 159 c N -0.895 117.742 118.600 0.062 0.000 3.231 159 c HA 0.888 5.458 4.570 0.000 0.000 0.343 159 c C -0.537 173.571 174.090 0.029 0.000 1.349 159 c CA -1.018 55.317 56.329 0.011 0.000 1.209 159 c CB 0.938 43.425 42.510 -0.038 0.000 1.475 159 c HN 0.497 nan 8.230 nan 0.000 0.460 160 A N 0.919 123.639 122.820 -0.167 0.000 2.312 160 A HA 0.847 5.167 4.320 0.000 0.000 0.328 160 A C -0.655 176.685 177.584 -0.406 0.000 1.158 160 A CA -0.504 51.177 52.037 -0.594 0.000 0.821 160 A CB 0.430 19.185 19.000 -0.408 0.000 1.170 160 A HN 0.859 nan 8.150 nan 0.000 0.490 161 I N 1.044 121.171 120.570 -0.740 0.000 2.433 161 I HA 0.655 4.825 4.170 0.000 0.000 0.292 161 I C 0.320 176.358 176.117 -0.131 0.000 1.001 161 I CA -0.034 61.169 61.300 -0.163 0.000 1.119 161 I CB 1.177 39.160 38.000 -0.028 0.000 1.289 161 I HN 0.810 nan 8.210 nan 0.000 0.438 162 A N 4.827 127.577 122.820 -0.116 0.000 2.572 162 A HA 0.975 5.295 4.320 0.000 0.000 0.295 162 A C -1.340 176.137 177.584 -0.179 0.000 1.072 162 A CA -0.516 51.340 52.037 -0.303 0.000 0.691 162 A CB 2.106 20.567 19.000 -0.899 0.000 1.291 162 A HN 0.838 nan 8.150 nan 0.000 0.404 163 A N -0.030 122.730 122.820 -0.100 0.000 2.515 163 A HA 0.856 5.176 4.320 0.000 0.000 0.298 163 A C -1.349 176.249 177.584 0.023 0.000 1.059 163 A CA -0.429 51.587 52.037 -0.036 0.000 0.698 163 A CB 1.593 20.587 19.000 -0.010 0.000 1.289 163 A HN 2.230 nan 8.150 nan 0.000 0.404 164 V N 1.296 121.212 119.914 0.004 0.000 3.049 164 V HA 0.756 4.876 4.120 0.000 0.000 0.309 164 V C -0.021 176.078 176.094 0.007 0.000 1.148 164 V CA 0.119 62.433 62.300 0.024 0.000 0.990 164 V CB 2.541 34.333 31.823 -0.052 0.000 1.039 164 V HN 1.709 nan 8.190 nan 0.000 0.430 165 S N 4.429 120.142 115.700 0.021 0.000 2.586 165 S HA 0.816 5.286 4.470 0.000 0.000 0.274 165 S C -0.658 173.925 174.600 -0.030 0.000 1.281 165 S CA -0.364 57.833 58.200 -0.004 0.000 1.035 165 S CB 1.610 64.818 63.200 0.015 0.000 0.962 165 S HN 1.510 nan 8.310 nan 0.000 0.512 166 V N 1.363 121.247 119.914 -0.049 0.000 3.012 166 V HA 0.882 5.002 4.120 0.000 0.000 0.307 166 V C -0.007 176.037 176.094 -0.083 0.000 1.166 166 V CA 0.528 62.791 62.300 -0.062 0.000 0.974 166 V CB 1.797 33.579 31.823 -0.069 0.000 1.040 166 V HN 1.505 nan 8.190 nan 0.000 0.428 167 G N 3.006 111.760 108.800 -0.076 0.000 2.488 167 G HA2 0.545 4.505 3.960 0.000 0.000 0.301 167 G HA3 0.545 4.505 3.960 0.000 0.000 0.301 167 G C -1.920 172.943 174.900 -0.062 0.000 1.339 167 G CA -0.191 44.859 45.100 -0.084 0.000 0.803 167 G HN 0.966 nan 8.290 nan 0.000 0.482 168 V N 0.691 120.574 119.914 -0.052 0.000 2.328 168 V HA 0.554 4.674 4.120 0.000 0.000 0.278 168 V C -0.334 175.746 176.094 -0.025 0.000 1.021 168 V CA -0.517 61.764 62.300 -0.030 0.000 0.838 168 V CB 0.986 32.799 31.823 -0.017 0.000 0.999 168 V HN 0.583 nan 8.190 nan 0.000 0.447 169 V N 4.002 123.902 119.914 -0.023 0.000 2.444 169 V HA 0.498 4.618 4.120 0.000 0.000 0.294 169 V C -0.034 176.050 176.094 -0.017 0.000 1.022 169 V CA -0.650 61.636 62.300 -0.023 0.000 0.850 169 V CB 1.444 33.249 31.823 -0.028 0.000 0.992 169 V HN 0.920 nan 8.190 nan 0.000 0.426 170 D N 4.005 124.396 120.400 -0.015 0.000 2.800 170 D HA -0.175 4.465 4.640 0.000 0.000 0.232 170 D C 1.311 177.607 176.300 -0.007 0.000 1.137 170 D CA 1.719 55.713 54.000 -0.011 0.000 0.718 170 D CB -1.193 39.600 40.800 -0.012 0.000 1.084 170 D HN 1.489 nan 8.370 nan 0.000 0.432 171 G N -0.102 108.695 108.800 -0.005 0.000 2.184 171 G HA2 -0.367 3.593 3.960 0.000 0.000 0.264 171 G HA3 -0.367 3.593 3.960 0.000 0.000 0.264 171 G C 0.273 175.173 174.900 -0.000 0.000 0.975 171 G CA 0.854 45.954 45.100 -0.000 0.000 0.642 171 G HN 0.813 nan 8.290 nan 0.000 0.536 172 R N -0.758 119.740 120.500 -0.004 0.000 2.795 172 R HA 0.779 5.119 4.340 0.000 0.000 0.275 172 R C -0.198 176.097 176.300 -0.008 0.000 0.981 172 R CA -1.373 54.725 56.100 -0.003 0.000 0.917 172 R CB 1.504 31.804 30.300 -0.000 0.000 1.202 172 R HN 0.114 nan 8.270 nan 0.000 0.469 173 I N 2.378 122.943 120.570 -0.008 0.000 2.556 173 I HA 0.215 4.385 4.170 0.000 0.000 0.284 173 I C 0.211 176.322 176.117 -0.010 0.000 1.114 173 I CA 0.022 61.313 61.300 -0.015 0.000 1.418 173 I CB 0.570 38.560 38.000 -0.016 0.000 1.394 173 I HN 0.477 nan 8.210 nan 0.000 0.552 174 R N 4.365 124.853 120.500 -0.021 0.000 2.771 174 R HA 0.673 5.013 4.340 0.000 0.000 0.274 174 R C -1.397 174.885 176.300 -0.031 0.000 0.987 174 R CA -0.807 55.281 56.100 -0.022 0.000 0.908 174 R CB 2.808 33.092 30.300 -0.027 0.000 1.213 174 R HN 0.371 nan 8.270 nan 0.000 0.468 175 V N 1.633 121.526 119.914 -0.034 0.000 2.630 175 V HA 0.306 4.426 4.120 0.000 0.000 0.305 175 V C -0.810 175.248 176.094 -0.059 0.000 1.046 175 V CA 0.009 62.282 62.300 -0.045 0.000 0.934 175 V CB 1.643 33.441 31.823 -0.042 0.000 1.003 175 V HN 0.903 nan 8.190 nan 0.000 0.451 176 D N 3.505 123.873 120.400 -0.053 0.000 3.133 176 D HA -0.176 4.464 4.640 0.000 0.000 0.239 176 D C -0.615 175.675 176.300 -0.018 0.000 1.136 176 D CA 0.739 54.713 54.000 -0.044 0.000 0.898 176 D CB -0.735 39.990 40.800 -0.125 0.000 0.959 176 D HN 0.507 nan 8.370 nan 0.000 0.415 177 L N 2.240 123.465 121.223 0.003 0.000 2.360 177 L HA 0.430 4.770 4.340 0.000 0.000 0.276 177 L C -1.249 175.647 176.870 0.043 0.000 1.121 177 L CA -1.583 53.262 54.840 0.008 0.000 0.845 177 L CB 0.424 42.480 42.059 -0.005 0.000 1.143 177 L HN 0.183 nan 8.230 nan 0.000 0.452 178 P HA -0.068 nan 4.420 nan 0.000 0.275 178 P C 0.311 177.691 177.300 0.133 0.000 1.266 178 P CA -0.312 62.850 63.100 0.104 0.000 0.793 178 P CB 0.750 32.508 31.700 0.097 0.000 1.074 179 Y N 1.752 122.104 120.300 0.087 0.000 2.128 179 Y HA -0.301 4.249 4.550 0.000 0.000 0.284 179 Y C 2.353 178.305 175.900 0.087 0.000 1.154 179 Y CA 2.716 60.879 58.100 0.106 0.000 1.149 179 Y CB -0.820 37.757 38.460 0.195 0.000 0.976 179 Y HN 0.436 nan 8.280 nan 0.000 0.505 180 E N -0.159 120.058 120.200 0.028 0.000 2.153 180 E HA -0.200 4.150 4.350 0.000 0.000 0.194 180 E C 1.769 178.290 176.600 -0.132 0.000 0.988 180 E CA 1.986 58.329 56.400 -0.095 0.000 0.811 180 E CB -0.570 29.154 29.700 0.040 0.000 0.746 180 E HN 0.671 nan 8.360 nan 0.000 0.466 181 E N 0.520 120.676 120.200 -0.074 0.000 2.051 181 E HA -0.157 4.193 4.350 0.000 0.000 0.189 181 E C 1.838 178.382 176.600 -0.094 0.000 0.979 181 E CA 0.946 57.306 56.400 -0.067 0.000 0.803 181 E CB -0.194 29.486 29.700 -0.033 0.000 0.761 181 E HN 0.362 nan 8.360 nan 0.000 0.451 182 D N 0.991 121.331 120.400 -0.099 0.000 2.158 182 D HA -0.147 4.493 4.640 0.000 0.000 0.197 182 D C 1.806 178.021 176.300 -0.143 0.000 0.995 182 D CA 1.609 55.554 54.000 -0.093 0.000 0.846 182 D CB 0.070 40.843 40.800 -0.046 0.000 0.941 182 D HN 0.123 nan 8.370 nan 0.000 0.456 183 S N -0.304 115.231 115.700 -0.275 0.000 2.603 183 S HA -0.075 4.395 4.470 0.000 0.000 0.229 183 S C 1.484 175.992 174.600 -0.154 0.000 0.972 183 S CA 0.029 58.065 58.200 -0.272 0.000 0.935 183 S CB -0.232 62.659 63.200 -0.514 0.000 0.769 183 S HN 0.481 nan 8.310 nan 0.000 0.536 184 R N -0.210 120.219 120.500 -0.119 0.000 2.563 184 R HA 0.574 4.914 4.340 0.000 0.000 0.443 184 R C -0.158 176.111 176.300 -0.052 0.000 0.956 184 R CA -0.183 55.873 56.100 -0.074 0.000 1.141 184 R CB -0.117 30.141 30.300 -0.070 0.000 1.553 184 R HN 0.205 nan 8.270 nan 0.000 0.577 185 A N 1.432 124.221 122.820 -0.051 0.000 2.366 185 A HA 0.269 4.589 4.320 0.000 0.000 0.272 185 A C 0.551 178.122 177.584 -0.022 0.000 1.135 185 A CA -0.553 51.462 52.037 -0.037 0.000 0.804 185 A CB 0.669 19.645 19.000 -0.040 0.000 1.064 185 A HN 0.450 nan 8.150 nan 0.000 0.499 186 E N 1.162 121.354 120.200 -0.013 0.000 2.072 186 E HA 0.007 4.357 4.350 0.000 0.000 0.190 186 E C -0.127 176.481 176.600 0.013 0.000 0.982 186 E CA 1.025 57.426 56.400 0.002 0.000 0.803 186 E CB -0.033 29.673 29.700 0.009 0.000 0.755 186 E HN 0.449 nan 8.360 nan 0.000 0.453 187 V N 0.817 120.731 119.914 -0.001 0.000 2.823 187 V HA 0.421 4.541 4.120 0.000 0.000 0.312 187 V C -1.088 174.972 176.094 -0.056 0.000 1.072 187 V CA -0.961 61.332 62.300 -0.011 0.000 0.937 187 V CB 2.077 33.891 31.823 -0.014 0.000 1.013 187 V HN 0.033 nan 8.190 nan 0.000 0.430 188 D N 3.187 123.545 120.400 -0.071 0.000 2.803 188 D HA 0.750 5.391 4.640 0.000 0.000 0.218 188 D C -0.891 175.357 176.300 -0.087 0.000 1.245 188 D CA -0.368 53.587 54.000 -0.075 0.000 0.821 188 D CB 1.851 42.626 40.800 -0.042 0.000 1.626 188 D HN 0.706 nan 8.370 nan 0.000 0.487 189 M N 0.421 119.965 119.600 -0.094 0.000 2.949 189 M HA 0.555 5.035 4.480 0.000 0.000 0.270 189 M C -1.908 174.353 176.300 -0.064 0.000 1.221 189 M CA -0.915 54.334 55.300 -0.085 0.000 0.818 189 M CB 1.997 34.515 32.600 -0.137 0.000 1.635 189 M HN 0.078 nan 8.290 nan 0.000 0.492 190 N N 0.963 119.634 118.700 -0.049 0.000 2.354 190 N HA 0.613 5.353 4.740 0.000 0.000 0.287 190 N C -1.639 173.852 175.510 -0.032 0.000 1.016 190 N CA -0.393 52.636 53.050 -0.035 0.000 0.871 190 N CB 2.979 41.448 38.487 -0.030 0.000 1.299 190 N HN 0.516 nan 8.380 nan 0.000 0.482 191 V N 2.306 122.204 119.914 -0.028 0.000 2.347 191 V HA 0.334 4.454 4.120 0.000 0.000 0.280 191 V C 0.125 176.212 176.094 -0.013 0.000 1.021 191 V CA -0.736 61.551 62.300 -0.021 0.000 0.847 191 V CB 1.535 33.343 31.823 -0.025 0.000 0.990 191 V HN 0.305 nan 8.190 nan 0.000 0.444 192 V N 4.689 124.602 119.914 -0.002 0.000 2.370 192 V HA 0.874 4.994 4.120 0.000 0.000 0.283 192 V C 0.400 176.511 176.094 0.030 0.000 1.023 192 V CA -0.137 62.166 62.300 0.005 0.000 0.857 192 V CB 1.233 33.059 31.823 0.005 0.000 0.985 192 V HN 1.011 nan 8.190 nan 0.000 0.443 193 A N 3.652 126.507 122.820 0.059 0.000 2.532 193 A HA 0.981 5.301 4.320 0.000 0.000 0.290 193 A C -0.055 177.664 177.584 0.225 0.000 1.143 193 A CA -0.252 51.858 52.037 0.122 0.000 0.728 193 A CB 2.104 21.193 19.000 0.149 0.000 1.317 193 A HN 0.841 nan 8.150 nan 0.000 0.414 194 T N -2.042 112.611 114.554 0.166 0.000 2.948 194 T HA 0.502 4.852 4.350 0.000 0.000 0.285 194 T C 0.115 174.667 174.700 -0.247 0.000 1.019 194 T CA 0.229 62.362 62.100 0.055 0.000 1.013 194 T CB 1.377 70.220 68.868 -0.042 0.000 1.117 194 T HN 0.652 nan 8.240 nan 0.000 0.533 195 D N -0.469 119.472 120.400 -0.765 0.000 2.340 195 D HA -0.008 4.632 4.640 0.000 0.000 0.220 195 D C 1.122 177.126 176.300 -0.493 0.000 1.039 195 D CA 0.167 53.450 54.000 -1.194 0.000 0.866 195 D CB -0.521 39.480 40.800 -1.332 0.000 0.913 195 D HN 0.686 nan 8.370 nan 0.000 0.523 196 T N -3.346 111.036 114.554 -0.287 0.000 3.275 196 T HA 0.487 4.837 4.350 0.000 0.000 0.265 196 T C 1.257 175.897 174.700 -0.101 0.000 0.978 196 T CA -0.203 61.801 62.100 -0.160 0.000 0.923 196 T CB -0.252 68.550 68.868 -0.110 0.000 1.126 196 T HN 0.218 nan 8.240 nan 0.000 0.538 197 G N 1.669 110.410 108.800 -0.099 0.000 2.273 197 G HA2 -0.182 3.778 3.960 0.000 0.000 0.280 197 G HA3 -0.182 3.778 3.960 0.000 0.000 0.280 197 G C 0.130 175.016 174.900 -0.024 0.000 1.047 197 G CA 0.440 45.512 45.100 -0.047 0.000 0.869 197 G HN 1.362 nan 8.290 nan 0.000 0.502 198 T N -3.021 111.523 114.554 -0.018 0.000 2.865 198 T HA 0.800 5.150 4.350 0.000 0.000 0.294 198 T C -0.141 174.570 174.700 0.020 0.000 1.119 198 T CA -1.094 61.007 62.100 0.000 0.000 1.007 198 T CB 2.558 71.424 68.868 -0.004 0.000 1.225 198 T HN 0.499 nan 8.240 nan 0.000 0.515 199 L N 0.685 121.922 121.223 0.022 0.000 2.313 199 L HA 0.661 5.001 4.340 0.000 0.000 0.268 199 L C 0.525 177.411 176.870 0.027 0.000 1.010 199 L CA -0.939 53.919 54.840 0.030 0.000 0.814 199 L CB 2.111 44.186 42.059 0.026 0.000 1.304 199 L HN 0.619 nan 8.230 nan 0.000 0.441 200 V N -0.413 119.518 119.914 0.028 0.000 3.090 200 V HA 0.243 4.363 4.120 0.000 0.000 0.237 200 V C -0.275 175.832 176.094 0.021 0.000 1.209 200 V CA 0.277 62.591 62.300 0.024 0.000 1.209 200 V CB 1.132 32.971 31.823 0.025 0.000 0.971 200 V HN 0.817 nan 8.190 nan 0.000 0.477 201 E N -0.877 119.334 120.200 0.018 0.000 2.388 201 E HA 0.467 4.817 4.350 0.000 0.000 0.281 201 E C -1.866 174.741 176.600 0.011 0.000 1.046 201 E CA -0.438 55.971 56.400 0.015 0.000 0.825 201 E CB 1.656 31.362 29.700 0.010 0.000 1.243 201 E HN 0.186 nan 8.360 nan 0.000 0.438 202 I N 3.534 124.113 120.570 0.015 0.000 2.502 202 I HA 0.251 4.422 4.170 0.000 0.000 0.276 202 I C -0.433 175.689 176.117 0.008 0.000 1.057 202 I CA -0.576 60.728 61.300 0.007 0.000 1.163 202 I CB 1.496 39.508 38.000 0.019 0.000 1.288 202 I HN 0.416 nan 8.210 nan 0.000 0.479 203 Q N 5.134 124.930 119.800 -0.007 0.000 2.337 203 Q HA 0.360 4.701 4.340 0.000 0.000 0.255 203 Q C 0.260 176.253 176.000 -0.011 0.000 0.997 203 Q CA -0.469 55.330 55.803 -0.008 0.000 0.925 203 Q CB 1.439 30.163 28.738 -0.023 0.000 1.212 203 Q HN 0.785 nan 8.270 nan 0.000 0.436 204 G N 2.901 111.707 108.800 0.011 0.000 2.441 204 G HA2 0.287 4.247 3.960 0.000 0.000 0.243 204 G HA3 0.287 4.247 3.960 0.000 0.000 0.243 204 G C -0.181 174.720 174.900 0.002 0.000 1.281 204 G CA 0.243 45.352 45.100 0.016 0.000 0.854 204 G HN 0.723 nan 8.290 nan 0.000 0.560 205 T N -1.437 113.114 114.554 -0.004 0.000 2.804 205 T HA 0.878 5.228 4.350 0.000 0.000 0.290 205 T C 0.580 175.281 174.700 0.002 0.000 1.099 205 T CA 0.283 62.380 62.100 -0.006 0.000 1.011 205 T CB 1.577 70.435 68.868 -0.016 0.000 1.291 205 T HN 2.374 nan 8.240 nan 0.000 0.523 206 G N 0.209 109.012 108.800 0.004 0.000 2.615 206 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 206 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 206 G C 0.358 175.266 174.900 0.013 0.000 1.339 206 G CA 0.419 45.523 45.100 0.006 0.000 0.884 206 G HN 1.002 nan 8.290 nan 0.000 0.559 207 E N 0.323 120.531 120.200 0.014 0.000 2.299 207 E HA 0.364 4.714 4.350 0.000 0.000 0.193 207 E C 1.105 177.718 176.600 0.022 0.000 0.998 207 E CA 1.132 57.542 56.400 0.016 0.000 0.851 207 E CB -0.172 29.536 29.700 0.013 0.000 0.795 207 E HN 2.159 nan 8.360 nan 0.000 0.492 208 G N -0.100 108.717 108.800 0.029 0.000 3.187 208 G HA2 0.284 4.244 3.960 0.000 0.000 0.682 208 G HA3 0.284 4.244 3.960 0.000 0.000 0.682 208 G C -0.955 173.974 174.900 0.048 0.000 1.266 208 G CA -0.482 44.643 45.100 0.041 0.000 0.902 208 G HN 0.413 nan 8.290 nan 0.000 0.589 209 A N 1.094 123.960 122.820 0.077 0.000 2.608 209 A HA 1.071 5.391 4.320 0.000 0.000 0.292 209 A C 0.136 177.799 177.584 0.132 0.000 1.066 209 A CA 0.442 52.531 52.037 0.086 0.000 0.676 209 A CB 1.195 20.245 19.000 0.083 0.000 1.277 209 A HN 2.469 nan 8.150 nan 0.000 0.413 210 T N -0.935 113.670 114.554 0.086 0.000 2.918 210 T HA 0.829 5.179 4.350 0.000 0.000 0.283 210 T C -0.379 174.408 174.700 0.145 0.000 1.001 210 T CA -0.206 61.907 62.100 0.021 0.000 1.041 210 T CB 0.650 69.486 68.868 -0.052 0.000 1.028 210 T HN 1.674 nan 8.240 nan 0.000 0.511 211 F N -1.290 118.659 119.950 -0.002 0.000 2.641 211 F HA 0.799 5.326 4.527 0.000 0.000 0.308 211 F C -0.387 175.413 175.800 -0.002 0.000 1.105 211 F CA -1.784 56.214 58.000 -0.002 0.000 0.964 211 F CB 0.703 39.701 39.000 -0.002 0.000 1.294 211 F HN 0.878 nan 8.300 nan 0.000 0.442 212 A N 2.400 125.301 122.820 0.135 0.000 2.366 212 A HA 0.504 4.824 4.320 0.000 0.000 0.249 212 A C 1.378 179.025 177.584 0.104 0.000 1.084 212 A CA -0.191 51.875 52.037 0.049 0.000 0.794 212 A CB 0.585 19.615 19.000 0.051 0.000 1.034 212 A HN 1.025 nan 8.150 nan 0.000 0.491 213 R N 0.972 121.493 120.500 0.035 0.000 2.096 213 R HA -0.166 4.174 4.340 0.000 0.000 0.240 213 R C 2.354 178.704 176.300 0.085 0.000 1.139 213 R CA 2.808 58.943 56.100 0.058 0.000 0.952 213 R CB -0.789 29.522 30.300 0.018 0.000 0.854 213 R HN 0.892 nan 8.270 nan 0.000 0.436 214 S N -1.723 114.013 115.700 0.061 0.000 2.419 214 S HA -0.105 4.365 4.470 0.000 0.000 0.233 214 S C 1.929 176.568 174.600 0.065 0.000 1.016 214 S CA 1.483 59.714 58.200 0.051 0.000 0.974 214 S CB -0.574 62.645 63.200 0.033 0.000 0.786 214 S HN 0.371 nan 8.310 nan 0.000 0.492 215 T N 2.705 117.318 114.554 0.098 0.000 2.821 215 T HA 0.059 4.409 4.350 0.000 0.000 0.267 215 T C 1.627 176.379 174.700 0.088 0.000 1.046 215 T CA 1.226 63.385 62.100 0.099 0.000 1.139 215 T CB -0.547 68.412 68.868 0.151 0.000 0.871 215 T HN 0.310 nan 8.240 nan 0.000 0.454 216 L N 1.755 123.081 121.223 0.172 0.000 2.079 216 L HA -0.099 4.241 4.340 0.000 0.000 0.210 216 L C 1.768 178.670 176.870 0.052 0.000 1.081 216 L CA 1.849 56.764 54.840 0.126 0.000 0.752 216 L CB -0.774 41.446 42.059 0.267 0.000 0.896 216 L HN 0.075 nan 8.230 nan 0.000 0.433 217 D N -0.236 120.197 120.400 0.055 0.000 2.117 217 D HA -0.184 4.456 4.640 0.000 0.000 0.197 217 D C 2.154 178.461 176.300 0.012 0.000 0.987 217 D CA 1.403 55.421 54.000 0.030 0.000 0.829 217 D CB -0.013 40.803 40.800 0.028 0.000 0.961 217 D HN 0.430 nan 8.370 nan 0.000 0.460 218 K N 0.106 120.512 120.400 0.011 0.000 2.062 218 K HA 0.003 4.323 4.320 0.000 0.000 0.205 218 K C 2.348 178.938 176.600 -0.017 0.000 1.051 218 K CA 0.444 56.729 56.287 -0.002 0.000 0.941 218 K CB -0.074 32.427 32.500 0.001 0.000 0.719 218 K HN 0.116 nan 8.250 nan 0.000 0.440 219 L N 0.942 122.146 121.223 -0.032 0.000 2.017 219 L HA -0.200 4.140 4.340 0.000 0.000 0.208 219 L C 2.356 179.198 176.870 -0.047 0.000 1.073 219 L CA 1.199 56.002 54.840 -0.062 0.000 0.745 219 L CB -0.438 41.543 42.059 -0.130 0.000 0.894 219 L HN 0.162 nan 8.230 nan 0.000 0.432 220 L N -0.736 120.468 121.223 -0.031 0.000 2.056 220 L HA -0.206 4.134 4.340 0.000 0.000 0.207 220 L C 2.295 179.159 176.870 -0.009 0.000 1.078 220 L CA 0.963 55.793 54.840 -0.016 0.000 0.749 220 L CB -0.620 41.439 42.059 -0.001 0.000 0.901 220 L HN 0.257 nan 8.230 nan 0.000 0.433 221 D N -0.179 120.217 120.400 -0.008 0.000 2.106 221 D HA -0.278 4.362 4.640 0.000 0.000 0.191 221 D C 2.135 178.428 176.300 -0.011 0.000 0.997 221 D CA 1.600 55.595 54.000 -0.008 0.000 0.834 221 D CB -0.124 40.669 40.800 -0.012 0.000 0.956 221 D HN 0.252 nan 8.370 nan 0.000 0.448 222 M N 0.141 119.732 119.600 -0.014 0.000 2.132 222 M HA -0.102 4.378 4.480 0.000 0.000 0.263 222 M C 2.017 178.312 176.300 -0.008 0.000 1.065 222 M CA 1.461 56.757 55.300 -0.006 0.000 1.122 222 M CB 0.102 32.703 32.600 0.001 0.000 1.365 222 M HN 0.008 nan 8.290 nan 0.000 0.411 223 A N 0.490 123.299 122.820 -0.018 0.000 1.902 223 A HA -0.132 4.188 4.320 0.000 0.000 0.217 223 A C 1.957 179.531 177.584 -0.016 0.000 1.181 223 A CA 1.364 53.385 52.037 -0.026 0.000 0.623 223 A CB -0.980 18.000 19.000 -0.033 0.000 0.818 223 A HN 0.576 nan 8.150 nan 0.000 0.443 224 L N -0.783 120.440 121.223 0.001 0.000 2.275 224 L HA -0.069 4.271 4.340 0.000 0.000 0.215 224 L C 2.696 179.587 176.870 0.034 0.000 1.119 224 L CA 0.740 55.597 54.840 0.028 0.000 0.790 224 L CB -0.587 41.492 42.059 0.034 0.000 0.919 224 L HN 0.510 nan 8.230 nan 0.000 0.443 225 G N -0.362 108.446 108.800 0.013 0.000 2.394 225 G HA2 -0.185 3.775 3.960 0.000 0.000 0.215 225 G HA3 -0.185 3.775 3.960 0.000 0.000 0.215 225 G C 1.790 176.695 174.900 0.008 0.000 1.165 225 G CA 0.705 45.814 45.100 0.014 0.000 0.784 225 G HN 0.431 nan 8.290 nan 0.000 0.535 226 A N 0.131 122.942 122.820 -0.015 0.000 1.902 226 A HA -0.071 4.249 4.320 0.000 0.000 0.217 226 A C 2.546 180.070 177.584 -0.099 0.000 1.181 226 A CA 1.740 53.743 52.037 -0.057 0.000 0.623 226 A CB -1.025 17.927 19.000 -0.080 0.000 0.818 226 A HN 0.405 nan 8.150 nan 0.000 0.443 227 C N -0.240 119.000 119.300 -0.099 0.000 2.413 227 C HA -0.107 4.353 4.460 0.000 0.000 0.277 227 C C 2.318 177.202 174.990 -0.178 0.000 1.265 227 C CA 1.023 59.901 59.018 -0.233 0.000 1.752 227 C CB -1.198 26.446 27.740 -0.160 0.000 1.998 227 C HN 0.588 nan 8.230 nan 0.000 0.489 228 D N 0.428 120.890 120.400 0.104 0.000 2.123 228 D HA -0.107 4.533 4.640 0.000 0.000 0.196 228 D C 2.178 178.552 176.300 0.124 0.000 0.992 228 D CA 1.644 55.791 54.000 0.247 0.000 0.833 228 D CB -0.616 40.271 40.800 0.145 0.000 0.954 228 D HN 0.439 nan 8.370 nan 0.000 0.455 229 T N 1.243 115.807 114.554 0.015 0.000 2.746 229 T HA -0.077 4.273 4.350 0.000 0.000 0.267 229 T C 2.234 176.903 174.700 -0.050 0.000 1.039 229 T CA 0.520 62.610 62.100 -0.018 0.000 1.142 229 T CB -0.234 68.602 68.868 -0.054 0.000 0.866 229 T HN 0.135 nan 8.240 nan 0.000 0.444 230 L N -0.306 120.829 121.223 -0.146 0.000 2.083 230 L HA -0.046 4.294 4.340 0.000 0.000 0.209 230 L C 2.297 179.081 176.870 -0.144 0.000 1.083 230 L CA 1.255 55.977 54.840 -0.196 0.000 0.752 230 L CB -0.586 41.281 42.059 -0.320 0.000 0.899 230 L HN 0.212 nan 8.230 nan 0.000 0.433 231 F N 0.094 120.034 119.950 -0.017 0.000 2.171 231 F HA -0.183 4.344 4.527 0.000 0.000 0.300 231 F C 2.566 178.366 175.800 0.001 0.000 1.090 231 F CA 1.025 59.012 58.000 -0.023 0.000 1.293 231 F CB -0.999 37.977 39.000 -0.040 0.000 1.013 231 F HN 0.016 nan 8.300 nan 0.000 0.486 232 A N 0.151 123.073 122.820 0.170 0.000 1.858 232 A HA -0.061 4.259 4.320 0.000 0.000 0.216 232 A C 2.487 180.118 177.584 0.079 0.000 1.190 232 A CA 1.892 53.991 52.037 0.103 0.000 0.617 232 A CB -1.404 17.635 19.000 0.066 0.000 0.827 232 A HN 0.286 nan 8.150 nan 0.000 0.443 233 A N -0.733 122.118 122.820 0.052 0.000 1.917 233 A HA -0.284 4.036 4.320 0.000 0.000 0.219 233 A C 2.138 179.767 177.584 0.074 0.000 1.182 233 A CA 1.944 54.008 52.037 0.045 0.000 0.633 233 A CB -0.682 18.331 19.000 0.022 0.000 0.819 233 A HN 0.690 nan 8.150 nan 0.000 0.448 234 Q N -1.052 118.808 119.800 0.100 0.000 2.050 234 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 234 Q C 2.463 178.549 176.000 0.144 0.000 0.980 234 Q CA 1.560 57.450 55.803 0.144 0.000 0.840 234 Q CB -0.189 28.669 28.738 0.199 0.000 0.898 234 Q HN 0.630 nan 8.270 nan 0.000 0.424 235 R N 0.516 121.098 120.500 0.138 0.000 2.080 235 R HA -0.159 4.181 4.340 0.000 0.000 0.236 235 R C 1.878 178.229 176.300 0.085 0.000 1.137 235 R CA 1.687 57.855 56.100 0.114 0.000 0.943 235 R CB -0.172 30.187 30.300 0.098 0.000 0.846 235 R HN 0.298 nan 8.270 nan 0.000 0.431 236 D N 0.213 120.656 120.400 0.072 0.000 2.133 236 D HA -0.178 4.462 4.640 0.000 0.000 0.195 236 D C 1.717 178.050 176.300 0.054 0.000 0.997 236 D CA 1.668 55.701 54.000 0.055 0.000 0.840 236 D CB -0.279 40.547 40.800 0.045 0.000 0.947 236 D HN 0.303 nan 8.370 nan 0.000 0.452 237 A N 0.433 123.290 122.820 0.061 0.000 1.898 237 A HA -0.063 4.257 4.320 0.000 0.000 0.216 237 A C 2.348 179.966 177.584 0.057 0.000 1.181 237 A CA 0.737 52.807 52.037 0.054 0.000 0.620 237 A CB -0.668 18.366 19.000 0.057 0.000 0.819 237 A HN 0.214 nan 8.150 nan 0.000 0.442 238 L N -0.771 120.497 121.223 0.075 0.000 2.376 238 L HA -0.074 4.266 4.340 0.000 0.000 0.219 238 L C 2.860 179.773 176.870 0.072 0.000 1.133 238 L CA 0.560 55.447 54.840 0.079 0.000 0.816 238 L CB -0.368 41.752 42.059 0.102 0.000 0.933 238 L HN 0.434 nan 8.230 nan 0.000 0.449 239 A N 0.181 123.039 122.820 0.064 0.000 1.969 239 A HA -0.006 4.314 4.320 0.000 0.000 0.218 239 A C 1.263 178.877 177.584 0.050 0.000 1.169 239 A CA 0.518 52.588 52.037 0.054 0.000 0.635 239 A CB -0.445 18.583 19.000 0.047 0.000 0.810 239 A HN 0.257 nan 8.150 nan 0.000 0.445 240 L N 0.340 121.591 121.223 0.047 0.000 2.467 240 L HA 0.201 4.542 4.340 0.000 0.000 0.270 240 L C -2.067 174.835 176.870 0.054 0.000 1.205 240 L CA -1.847 53.018 54.840 0.042 0.000 0.828 240 L CB -0.202 41.876 42.059 0.031 0.000 1.101 240 L HN 0.071 nan 8.230 nan 0.000 0.479 241 P HA -0.060 nan 4.420 nan 0.000 0.270 241 P C -1.148 176.216 177.300 0.106 0.000 1.223 241 P CA -0.096 63.054 63.100 0.083 0.000 0.785 241 P CB 0.235 31.975 31.700 0.067 0.000 0.923 242 Y N 3.091 123.406 120.300 0.025 0.000 2.436 242 Y HA 0.259 4.809 4.550 0.000 0.000 0.336 242 Y C -1.851 174.067 175.900 0.031 0.000 1.049 242 Y CA -1.991 56.128 58.100 0.031 0.000 1.294 242 Y CB 0.113 38.594 38.460 0.034 0.000 1.179 242 Y HN 0.296 nan 8.280 nan 0.000 0.520 243 P HA 0.325 nan 4.420 nan 0.000 0.284 243 P C 0.265 177.555 177.300 -0.017 0.000 1.343 243 P CA 0.538 63.575 63.100 -0.104 0.000 0.826 243 P CB 0.961 32.562 31.700 -0.166 0.000 0.956 244 G N 1.635 110.546 108.800 0.186 0.000 3.638 244 G HA2 -0.086 3.874 3.960 0.000 0.000 0.196 244 G HA3 -0.086 3.874 3.960 0.000 0.000 0.196 244 G C -0.195 174.851 174.900 0.243 0.000 1.315 244 G CA -0.060 45.184 45.100 0.240 0.000 0.944 244 G HN 0.544 nan 8.290 nan 0.000 0.434 245 V N 1.650 121.758 119.914 0.323 0.000 3.643 245 V HA 0.080 4.200 4.120 0.000 0.000 0.520 245 V C -0.432 175.645 176.094 -0.029 0.000 0.682 245 V CA 0.732 63.072 62.300 0.067 0.000 2.076 245 V CB -0.005 31.851 31.823 0.055 0.000 2.490 245 V HN 1.861 nan 8.190 nan 0.000 0.513 246 L N 4.042 125.176 121.223 -0.148 0.000 2.753 246 L HA 0.611 4.951 4.340 0.000 0.000 0.259 246 L C -2.400 174.358 176.870 -0.187 0.000 0.958 246 L CA -0.836 53.889 54.840 -0.190 0.000 0.955 246 L CB 1.774 43.602 42.059 -0.386 0.000 1.317 246 L HN 0.817 nan 8.230 nan 0.000 0.436 247 P HA 0.000 nan 4.420 nan 0.000 0.216 247 P CA 0.000 63.040 63.100 -0.100 0.000 0.800 247 P CB 0.000 31.663 31.700 -0.062 0.000 0.726