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 2qj2_1_A DATA FIRST_RESID 36 DATA SEQUENCE RNTIHEFKKS AKTTLIKIDP ALKIKTKKVN TADQcANRcT RNKGLPFTcK DATA SEQUENCE AFVFDKARKQ cLWFPFNSMS SGVKKEFGHE FDLYENKDYI RNcIIGKGRS DATA SEQUENCE YKGTVSITKS GIKcQPWSSM IPHEHSFLPS SYRGKDLQEN YcRNPRGEEG DATA SEQUENCE GPWcFTSNPE VRYEVcDIPQ cSEV 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 36 R HA 0.000 nan 4.340 nan 0.000 0.208 36 R C 0.000 176.311 176.300 0.019 0.000 0.893 36 R CA 0.000 56.106 56.100 0.011 0.000 0.921 36 R CB 0.000 30.311 30.300 0.019 0.000 0.687 37 N N 0.414 119.131 118.700 0.030 0.000 2.426 37 N HA 0.198 4.938 4.740 0.001 0.000 0.275 37 N C -0.272 175.297 175.510 0.098 0.000 1.019 37 N CA 0.103 53.180 53.050 0.045 0.000 0.941 37 N CB 1.900 40.411 38.487 0.039 0.000 1.123 37 N HN 0.711 nan 8.380 nan 0.000 0.486 38 T N -1.532 113.104 114.554 0.137 0.000 3.044 38 T HA 0.173 4.523 4.350 0.001 0.000 0.260 38 T C 1.659 176.589 174.700 0.385 0.000 1.019 38 T CA -0.293 61.952 62.100 0.241 0.000 0.921 38 T CB -0.081 68.952 68.868 0.276 0.000 1.053 38 T HN 0.443 nan 8.240 nan 0.000 0.533 39 I N 1.253 121.967 120.570 0.240 0.000 2.194 39 I HA -0.249 3.921 4.170 0.001 0.000 0.246 39 I C 1.686 177.969 176.117 0.277 0.000 1.093 39 I CA 1.575 62.966 61.300 0.151 0.000 1.355 39 I CB -0.054 37.914 38.000 -0.053 0.000 1.046 39 I HN 0.307 nan 8.210 nan 0.000 0.413 40 H N 0.731 119.937 119.070 0.228 0.000 2.556 40 H HA 0.034 4.590 4.556 0.001 0.000 0.273 40 H C 1.241 176.707 175.328 0.230 0.000 1.030 40 H CA 0.475 56.658 56.048 0.224 0.000 1.156 40 H CB 0.011 29.859 29.762 0.143 0.000 1.326 40 H HN 0.504 nan 8.280 nan 0.000 0.609 41 E N -0.537 119.877 120.200 0.357 0.000 2.481 41 E HA 0.070 4.420 4.350 0.001 0.000 0.198 41 E C -0.466 176.185 176.600 0.086 0.000 1.027 41 E CA -0.080 56.427 56.400 0.178 0.000 0.900 41 E CB 0.527 30.276 29.700 0.081 0.000 0.993 41 E HN 0.229 nan 8.360 nan 0.000 0.482 42 F N 1.629 121.666 119.950 0.146 0.000 2.408 42 F HA 0.273 4.800 4.527 0.001 0.000 0.325 42 F C 0.676 176.540 175.800 0.106 0.000 1.082 42 F CA -0.905 57.184 58.000 0.148 0.000 1.032 42 F CB 0.797 39.931 39.000 0.223 0.000 1.259 42 F HN -0.345 nan 8.300 nan 0.000 0.503 43 K N 2.568 123.111 120.400 0.239 0.000 2.262 43 K HA 0.202 4.523 4.320 0.001 0.000 0.282 43 K C -0.688 175.952 176.600 0.066 0.000 1.066 43 K CA -0.495 55.855 56.287 0.106 0.000 0.901 43 K CB 0.582 33.080 32.500 -0.004 0.000 1.089 43 K HN 0.608 nan 8.250 nan 0.000 0.476 44 K N 2.805 123.210 120.400 0.010 0.000 2.234 44 K HA 0.174 4.494 4.320 0.001 0.000 0.277 44 K C -1.165 175.338 176.600 -0.160 0.000 1.038 44 K CA -0.431 55.706 56.287 -0.250 0.000 0.888 44 K CB 1.172 33.481 32.500 -0.318 0.000 1.091 44 K HN 0.450 nan 8.250 nan 0.000 0.467 45 S N 2.682 118.247 115.700 -0.225 0.000 2.520 45 S HA 0.353 4.824 4.470 0.001 0.000 0.324 45 S C -0.471 174.036 174.600 -0.155 0.000 1.069 45 S CA -0.772 57.363 58.200 -0.109 0.000 1.121 45 S CB 1.350 64.513 63.200 -0.062 0.000 0.971 45 S HN 0.745 nan 8.310 nan 0.000 0.463 46 A N 3.110 125.867 122.820 -0.106 0.000 2.425 46 A HA 0.430 4.751 4.320 0.001 0.000 0.242 46 A C 0.750 178.276 177.584 -0.096 0.000 1.077 46 A CA -0.201 51.778 52.037 -0.096 0.000 0.781 46 A CB -0.165 18.809 19.000 -0.042 0.000 1.020 46 A HN 0.895 nan 8.150 nan 0.000 0.494 47 K N -0.378 119.941 120.400 -0.135 0.000 3.035 47 K HA -0.155 4.165 4.320 0.001 0.000 0.262 47 K C -0.423 175.979 176.600 -0.331 0.000 1.024 47 K CA 1.341 57.452 56.287 -0.293 0.000 0.748 47 K CB -2.035 30.225 32.500 -0.400 0.000 1.247 47 K HN 0.805 nan 8.250 nan 0.000 0.482 48 T N -0.749 113.718 114.554 -0.144 0.000 2.909 48 T HA 0.496 4.847 4.350 0.001 0.000 0.299 48 T C -0.474 174.192 174.700 -0.057 0.000 1.073 48 T CA -0.575 61.470 62.100 -0.092 0.000 0.999 48 T CB 2.591 71.424 68.868 -0.057 0.000 1.098 48 T HN 0.162 nan 8.240 nan 0.000 0.477 49 T N 1.222 115.717 114.554 -0.098 0.000 2.812 49 T HA 0.760 5.110 4.350 0.001 0.000 0.294 49 T C -1.764 172.868 174.700 -0.112 0.000 1.159 49 T CA -0.671 61.327 62.100 -0.170 0.000 1.008 49 T CB 0.921 69.440 68.868 -0.581 0.000 1.289 49 T HN 0.431 nan 8.240 nan 0.000 0.514 50 L N 2.658 123.827 121.223 -0.089 0.000 2.346 50 L HA 0.640 4.981 4.340 0.001 0.000 0.274 50 L C -0.734 176.012 176.870 -0.208 0.000 1.007 50 L CA -1.226 53.528 54.840 -0.144 0.000 0.818 50 L CB 1.808 43.763 42.059 -0.173 0.000 1.284 50 L HN 0.499 nan 8.230 nan 0.000 0.424 51 I N 2.890 123.338 120.570 -0.204 0.000 2.389 51 I HA 0.251 4.422 4.170 0.001 0.000 0.288 51 I C -0.005 175.961 176.117 -0.251 0.000 0.999 51 I CA -0.724 60.464 61.300 -0.186 0.000 1.129 51 I CB 1.705 39.627 38.000 -0.131 0.000 1.288 51 I HN 0.619 nan 8.210 nan 0.000 0.444 52 K N 5.815 126.068 120.400 -0.244 0.000 2.297 52 K HA 0.440 4.761 4.320 0.001 0.000 0.286 52 K C -0.157 176.320 176.600 -0.206 0.000 1.053 52 K CA -0.478 55.619 56.287 -0.316 0.000 0.940 52 K CB 1.806 34.154 32.500 -0.253 0.000 1.019 52 K HN 0.358 nan 8.250 nan 0.000 0.475 53 I N 0.764 121.201 120.570 -0.222 0.000 3.790 53 I HA -0.000 4.170 4.170 0.001 0.000 0.305 53 I C 0.228 176.267 176.117 -0.130 0.000 1.253 53 I CA 0.296 61.507 61.300 -0.148 0.000 1.355 53 I CB -0.505 37.412 38.000 -0.138 0.000 1.137 53 I HN 0.831 nan 8.210 nan 0.000 0.435 54 D N 3.175 123.475 120.400 -0.166 0.000 2.325 54 D HA 0.118 4.759 4.640 0.001 0.000 0.251 54 D C -1.748 174.493 176.300 -0.098 0.000 1.196 54 D CA -1.986 51.937 54.000 -0.128 0.000 0.866 54 D CB 2.062 42.771 40.800 -0.152 0.000 1.101 54 D HN -0.061 nan 8.370 nan 0.000 0.476 55 P HA -0.074 nan 4.420 nan 0.000 0.219 55 P C 0.809 178.096 177.300 -0.021 0.000 1.146 55 P CA 1.016 64.096 63.100 -0.035 0.000 0.808 55 P CB 0.229 31.914 31.700 -0.024 0.000 0.779 56 A N -1.084 121.720 122.820 -0.027 0.000 2.119 56 A HA -0.009 4.311 4.320 0.001 0.000 0.217 56 A C 1.045 178.627 177.584 -0.003 0.000 1.153 56 A CA 0.350 52.380 52.037 -0.012 0.000 0.692 56 A CB -1.104 17.887 19.000 -0.015 0.000 0.799 56 A HN 0.130 nan 8.150 nan 0.000 0.458 57 L N 0.875 122.087 121.223 -0.018 0.000 2.416 57 L HA 0.120 4.461 4.340 0.001 0.000 0.272 57 L C 0.199 177.108 176.870 0.065 0.000 1.161 57 L CA -0.075 54.777 54.840 0.020 0.000 0.845 57 L CB 0.640 42.679 42.059 -0.033 0.000 1.119 57 L HN 0.236 nan 8.230 nan 0.000 0.464 58 K N 3.987 124.406 120.400 0.031 0.000 2.098 58 K HA 0.735 5.055 4.320 0.001 0.000 0.257 58 K C -0.723 175.855 176.600 -0.037 0.000 0.999 58 K CA -0.429 55.858 56.287 -0.000 0.000 0.924 58 K CB 1.517 33.993 32.500 -0.039 0.000 1.028 58 K HN 0.409 nan 8.250 nan 0.000 0.466 59 I N 0.981 121.617 120.570 0.109 0.000 2.908 59 I HA 0.255 4.426 4.170 0.001 0.000 0.300 59 I C -1.341 174.993 176.117 0.361 0.000 1.385 59 I CA -1.037 60.405 61.300 0.236 0.000 1.004 59 I CB 2.443 40.643 38.000 0.333 0.000 1.309 59 I HN 0.392 nan 8.210 nan 0.000 0.449 60 K N 2.857 123.536 120.400 0.465 0.000 2.482 60 K HA 0.692 5.012 4.320 0.001 0.000 0.251 60 K C -1.063 175.783 176.600 0.411 0.000 0.936 60 K CA -0.309 56.240 56.287 0.437 0.000 0.791 60 K CB 1.873 34.646 32.500 0.455 0.000 1.213 60 K HN 0.712 nan 8.250 nan 0.000 0.428 61 T N 0.411 115.131 114.554 0.277 0.000 2.893 61 T HA 0.693 5.043 4.350 0.001 0.000 0.291 61 T C -1.046 173.756 174.700 0.170 0.000 1.028 61 T CA -0.853 61.328 62.100 0.135 0.000 0.995 61 T CB 1.500 70.406 68.868 0.062 0.000 1.051 61 T HN 0.551 nan 8.240 nan 0.000 0.470 62 K N 1.139 121.585 120.400 0.077 0.000 2.562 62 K HA 0.400 4.720 4.320 0.001 0.000 0.267 62 K C -1.362 175.253 176.600 0.025 0.000 0.938 62 K CA -0.832 55.529 56.287 0.122 0.000 0.840 62 K CB 2.403 35.092 32.500 0.313 0.000 1.390 62 K HN 0.741 nan 8.250 nan 0.000 0.428 63 K N 2.950 123.374 120.400 0.040 0.000 2.322 63 K HA 0.313 4.634 4.320 0.001 0.000 0.283 63 K C -0.484 176.147 176.600 0.051 0.000 1.042 63 K CA -0.475 55.826 56.287 0.023 0.000 0.958 63 K CB 0.795 33.307 32.500 0.020 0.000 0.984 63 K HN 0.444 nan 8.250 nan 0.000 0.473 64 V N 0.740 120.695 119.914 0.070 0.000 3.182 64 V HA 0.375 4.496 4.120 0.001 0.000 0.308 64 V C 0.126 176.288 176.094 0.113 0.000 1.240 64 V CA -0.913 61.437 62.300 0.082 0.000 1.063 64 V CB 1.909 33.774 31.823 0.069 0.000 1.076 64 V HN 0.783 nan 8.190 nan 0.000 0.446 65 N N 0.894 119.632 118.700 0.064 0.000 2.220 65 N HA 0.069 4.809 4.740 0.001 0.000 0.182 65 N C 0.818 176.363 175.510 0.059 0.000 1.023 65 N CA 1.711 54.800 53.050 0.063 0.000 0.856 65 N CB 0.024 38.520 38.487 0.016 0.000 0.997 65 N HN 1.054 nan 8.380 nan 0.000 0.429 66 T N -3.766 110.720 114.554 -0.112 0.000 2.887 66 T HA 0.691 5.042 4.350 0.001 0.000 0.292 66 T C 0.857 175.065 174.700 -0.820 0.000 1.087 66 T CA -0.404 61.449 62.100 -0.411 0.000 1.009 66 T CB 2.081 70.793 68.868 -0.261 0.000 1.203 66 T HN 0.018 nan 8.240 nan 0.000 0.518 67 A N 0.535 122.583 122.820 -1.286 0.000 1.969 67 A HA 0.028 4.348 4.320 0.001 0.000 0.218 67 A C 1.668 178.878 177.584 -0.622 0.000 1.169 67 A CA 1.852 53.231 52.037 -1.097 0.000 0.635 67 A CB -1.265 17.227 19.000 -0.846 0.000 0.810 67 A HN 0.929 nan 8.150 nan 0.000 0.445 68 D N -0.278 119.863 120.400 -0.431 0.000 2.182 68 D HA -0.170 4.471 4.640 0.001 0.000 0.201 68 D C 2.120 178.261 176.300 -0.264 0.000 0.986 68 D CA 1.490 55.326 54.000 -0.274 0.000 0.847 68 D CB -0.181 40.530 40.800 -0.149 0.000 0.942 68 D HN 0.629 nan 8.370 nan 0.000 0.467 69 Q N -0.573 119.067 119.800 -0.268 0.000 2.172 69 Q HA -0.068 4.272 4.340 0.001 0.000 0.200 69 Q C 2.058 177.938 176.000 -0.199 0.000 0.964 69 Q CA 0.868 56.564 55.803 -0.178 0.000 0.855 69 Q CB -0.004 28.665 28.738 -0.115 0.000 0.918 69 Q HN 0.403 nan 8.270 nan 0.000 0.444 70 c N 0.341 118.694 118.600 -0.413 0.000 2.446 70 c HA -0.027 4.543 4.570 0.001 0.000 0.277 70 c C 2.843 176.424 174.090 -0.848 0.000 1.275 70 c CA 0.626 56.592 56.329 -0.605 0.000 1.727 70 c CB -1.115 40.650 42.510 -1.242 0.000 2.010 70 c HN 0.599 nan 8.230 nan 0.000 0.486 71 A N 1.551 123.772 122.820 -0.998 0.000 1.902 71 A HA -0.209 4.112 4.320 0.001 0.000 0.217 71 A C 1.887 179.400 177.584 -0.119 0.000 1.181 71 A CA 1.981 53.637 52.037 -0.636 0.000 0.623 71 A CB -0.910 17.864 19.000 -0.376 0.000 0.818 71 A HN 0.782 nan 8.150 nan 0.000 0.443 72 N N -0.749 117.885 118.700 -0.111 0.000 2.104 72 N HA -0.176 4.565 4.740 0.001 0.000 0.190 72 N C 1.982 177.463 175.510 -0.049 0.000 1.024 72 N CA 1.342 54.373 53.050 -0.032 0.000 0.853 72 N CB -0.184 38.271 38.487 -0.053 0.000 1.008 72 N HN 0.463 nan 8.380 nan 0.000 0.424 73 R N 0.206 120.645 120.500 -0.101 0.000 2.090 73 R HA -0.016 4.325 4.340 0.001 0.000 0.228 73 R C 2.469 178.618 176.300 -0.251 0.000 1.110 73 R CA 0.733 56.701 56.100 -0.219 0.000 0.973 73 R CB -0.549 29.543 30.300 -0.347 0.000 0.869 73 R HN 0.347 nan 8.270 nan 0.000 0.440 74 c N 0.525 119.082 118.600 -0.072 0.000 2.453 74 c HA -0.083 4.488 4.570 0.001 0.000 0.277 74 c C 2.579 176.772 174.090 0.172 0.000 1.262 74 c CA 1.272 57.661 56.329 0.102 0.000 1.718 74 c CB -0.816 41.956 42.510 0.437 0.000 2.031 74 c HN 0.460 nan 8.230 nan 0.000 0.480 75 T N 1.306 116.005 114.554 0.241 0.000 2.699 75 T HA -0.204 4.146 4.350 0.001 0.000 0.268 75 T C 1.617 176.357 174.700 0.066 0.000 1.036 75 T CA 1.955 64.167 62.100 0.187 0.000 1.147 75 T CB -0.329 68.651 68.868 0.186 0.000 0.862 75 T HN 0.783 nan 8.240 nan 0.000 0.446 76 R N 1.009 121.509 120.500 0.001 0.000 2.427 76 R HA 0.338 4.678 4.340 0.001 0.000 0.262 76 R C 0.220 176.460 176.300 -0.099 0.000 0.943 76 R CA 0.035 56.110 56.100 -0.041 0.000 1.081 76 R CB -0.625 29.645 30.300 -0.050 0.000 1.166 76 R HN 0.342 nan 8.270 nan 0.000 0.534 77 N N 1.579 120.198 118.700 -0.136 0.000 2.696 77 N HA -0.150 4.590 4.740 0.001 0.000 0.249 77 N C -0.893 174.434 175.510 -0.304 0.000 1.090 77 N CA 0.449 53.354 53.050 -0.241 0.000 0.716 77 N CB -0.297 38.086 38.487 -0.173 0.000 1.020 77 N HN 0.210 nan 8.380 nan 0.000 0.548 78 K N 0.851 121.069 120.400 -0.304 0.000 2.395 78 K HA 0.084 4.404 4.320 0.001 0.000 0.283 78 K C 1.318 177.689 176.600 -0.383 0.000 1.068 78 K CA 1.153 57.268 56.287 -0.287 0.000 1.039 78 K CB 0.285 32.642 32.500 -0.239 0.000 0.924 78 K HN 0.511 nan 8.250 nan 0.000 0.468 79 G N 2.807 111.423 108.800 -0.306 0.000 2.153 79 G HA2 -0.272 3.689 3.960 0.001 0.000 0.252 79 G HA3 -0.272 3.689 3.960 0.001 0.000 0.252 79 G C 0.024 174.682 174.900 -0.404 0.000 0.994 79 G CA 0.081 44.997 45.100 -0.306 0.000 0.698 79 G HN 0.491 nan 8.290 nan 0.000 0.521 80 L N 0.668 121.588 121.223 -0.506 0.000 2.307 80 L HA 0.439 4.779 4.340 0.001 0.000 0.284 80 L C -1.033 175.481 176.870 -0.593 0.000 1.023 80 L CA -2.099 52.310 54.840 -0.719 0.000 0.810 80 L CB 1.917 43.383 42.059 -0.989 0.000 1.231 80 L HN -0.070 nan 8.230 nan 0.000 0.423 81 P HA 0.093 nan 4.420 nan 0.000 0.255 81 P C -0.845 176.409 177.300 -0.076 0.000 1.427 81 P CA 0.246 63.219 63.100 -0.211 0.000 0.863 81 P CB -0.234 31.441 31.700 -0.043 0.000 1.444 82 F N -4.029 115.900 119.950 -0.035 0.000 2.711 82 F HA 0.540 5.067 4.527 0.001 0.000 0.313 82 F C -0.671 175.109 175.800 -0.033 0.000 1.141 82 F CA -1.466 56.522 58.000 -0.019 0.000 0.941 82 F CB 0.027 39.029 39.000 0.003 0.000 1.349 82 F HN -0.504 nan 8.300 nan 0.000 0.464 83 T N 1.619 116.334 114.554 0.267 0.000 2.737 83 T HA 0.217 4.568 4.350 0.001 0.000 0.296 83 T C -0.387 174.464 174.700 0.252 0.000 0.922 83 T CA -0.167 62.023 62.100 0.150 0.000 1.079 83 T CB 0.246 69.161 68.868 0.078 0.000 0.892 83 T HN 0.859 nan 8.240 nan 0.000 0.514 84 c N 5.407 124.135 118.600 0.214 0.000 2.566 84 c HA 0.269 4.839 4.570 0.001 0.000 0.393 84 c C 1.453 175.662 174.090 0.197 0.000 1.309 84 c CA -0.304 56.204 56.329 0.299 0.000 1.801 84 c CB -1.098 41.579 42.510 0.278 0.000 2.493 84 c HN 0.951 nan 8.230 nan 0.000 0.575 85 K N 3.540 124.012 120.400 0.121 0.000 2.360 85 K HA 0.417 4.738 4.320 0.001 0.000 0.196 85 K C 0.321 177.072 176.600 0.251 0.000 1.049 85 K CA 0.379 56.695 56.287 0.049 0.000 1.049 85 K CB 0.537 32.924 32.500 -0.188 0.000 0.881 85 K HN 0.765 nan 8.250 nan 0.000 0.542 86 A N 1.079 124.087 122.820 0.313 0.000 2.567 86 A HA 0.605 4.926 4.320 0.001 0.000 0.291 86 A C -1.865 175.890 177.584 0.284 0.000 1.048 86 A CA -0.924 51.319 52.037 0.342 0.000 0.661 86 A CB 0.750 19.923 19.000 0.290 0.000 1.288 86 A HN 0.165 nan 8.150 nan 0.000 0.424 87 F N -1.160 118.815 119.950 0.042 0.000 2.668 87 F HA 0.819 5.346 4.527 0.001 0.000 0.309 87 F C -1.546 174.160 175.800 -0.157 0.000 1.117 87 F CA -1.140 56.668 58.000 -0.320 0.000 0.951 87 F CB 1.144 39.937 39.000 -0.345 0.000 1.323 87 F HN 0.482 nan 8.300 nan 0.000 0.451 88 V N 2.737 122.584 119.914 -0.112 0.000 2.680 88 V HA 0.503 4.624 4.120 0.001 0.000 0.309 88 V C -1.384 174.852 176.094 0.236 0.000 1.052 88 V CA -0.680 61.664 62.300 0.072 0.000 0.908 88 V CB 1.888 33.750 31.823 0.064 0.000 1.001 88 V HN 0.749 nan 8.190 nan 0.000 0.431 89 F N 3.828 123.902 119.950 0.205 0.000 2.444 89 F HA 0.532 5.059 4.527 0.001 0.000 0.342 89 F C -0.143 175.750 175.800 0.155 0.000 1.121 89 F CA -0.999 57.087 58.000 0.143 0.000 0.997 89 F CB 1.374 40.484 39.000 0.184 0.000 1.130 89 F HN 0.529 nan 8.300 nan 0.000 0.454 90 D N 6.054 126.090 120.400 -0.606 0.000 2.428 90 D HA 0.157 4.797 4.640 0.001 0.000 0.221 90 D C 0.616 176.303 176.300 -1.021 0.000 1.123 90 D CA -0.041 53.613 54.000 -0.577 0.000 0.869 90 D CB 1.019 41.658 40.800 -0.268 0.000 1.032 90 D HN 0.689 nan 8.370 nan 0.000 0.506 91 K N 2.040 121.969 120.400 -0.786 0.000 2.280 91 K HA -0.095 4.225 4.320 0.001 0.000 0.202 91 K C 1.651 178.042 176.600 -0.349 0.000 1.047 91 K CA 1.062 57.055 56.287 -0.490 0.000 0.942 91 K CB 0.249 32.671 32.500 -0.131 0.000 0.739 91 K HN 0.403 nan 8.250 nan 0.000 0.457 92 A N 0.944 123.519 122.820 -0.408 0.000 1.874 92 A HA -0.041 4.279 4.320 0.001 0.000 0.214 92 A C 1.956 179.404 177.584 -0.228 0.000 1.189 92 A CA 1.033 52.901 52.037 -0.283 0.000 0.615 92 A CB -0.061 18.745 19.000 -0.323 0.000 0.830 92 A HN 0.049 nan 8.150 nan 0.000 0.443 93 R N -1.031 119.304 120.500 -0.275 0.000 2.280 93 R HA 0.192 4.532 4.340 0.001 0.000 0.195 93 R C -0.257 175.933 176.300 -0.183 0.000 0.935 93 R CA 0.229 56.218 56.100 -0.184 0.000 1.033 93 R CB -0.180 30.032 30.300 -0.148 0.000 0.964 93 R HN 0.474 nan 8.270 nan 0.000 0.489 94 K N 0.950 121.167 120.400 -0.305 0.000 3.619 94 K HA -0.246 4.075 4.320 0.001 0.000 0.275 94 K C -0.747 175.768 176.600 -0.141 0.000 0.993 94 K CA 0.614 56.768 56.287 -0.222 0.000 0.787 94 K CB -1.045 31.452 32.500 -0.005 0.000 1.431 94 K HN 0.314 nan 8.250 nan 0.000 0.451 95 Q N 0.503 120.124 119.800 -0.298 0.000 2.389 95 Q HA 0.437 4.777 4.340 0.001 0.000 0.277 95 Q C -1.111 174.779 176.000 -0.183 0.000 1.082 95 Q CA -0.937 54.771 55.803 -0.159 0.000 0.810 95 Q CB 1.945 30.608 28.738 -0.124 0.000 1.374 95 Q HN 0.414 nan 8.270 nan 0.000 0.422 96 c N 2.891 121.326 118.600 -0.275 0.000 2.358 96 c HA 0.670 5.240 4.570 0.001 0.000 0.342 96 c C -0.765 172.901 174.090 -0.707 0.000 1.234 96 c CA -0.643 55.324 56.329 -0.604 0.000 1.969 96 c CB 0.094 41.772 42.510 -1.387 0.000 2.346 96 c HN 0.682 nan 8.230 nan 0.000 0.525 97 L N 3.073 123.893 121.223 -0.673 0.000 2.372 97 L HA 0.426 4.766 4.340 0.001 0.000 0.273 97 L C -0.519 175.808 176.870 -0.904 0.000 0.989 97 L CA 0.010 54.509 54.840 -0.567 0.000 0.841 97 L CB 0.560 42.407 42.059 -0.354 0.000 1.225 97 L HN 0.644 nan 8.230 nan 0.000 0.414 98 W N 3.427 124.506 121.300 -0.369 0.000 2.417 98 W HA 0.520 5.180 4.660 0.001 0.000 0.317 98 W C -0.790 175.571 176.519 -0.263 0.000 1.121 98 W CA -0.508 56.680 57.345 -0.262 0.000 1.208 98 W CB 1.509 30.991 29.460 0.037 0.000 1.253 98 W HN 0.216 nan 8.180 nan 0.000 0.533 99 F N 2.494 122.506 119.950 0.103 0.000 2.563 99 F HA 0.351 4.878 4.527 0.001 0.000 0.316 99 F C -1.520 173.945 175.800 -0.557 0.000 1.076 99 F CA -3.123 54.506 58.000 -0.617 0.000 0.921 99 F CB 1.086 39.252 39.000 -1.390 0.000 1.209 99 F HN 0.033 nan 8.300 nan 0.000 0.462 100 P HA 0.108 nan 4.420 nan 0.000 0.261 100 P C -0.810 176.404 177.300 -0.142 0.000 1.352 100 P CA 0.452 63.353 63.100 -0.332 0.000 0.891 100 P CB -0.104 31.295 31.700 -0.502 0.000 1.383 101 F N -0.753 119.184 119.950 -0.021 0.000 2.675 101 F HA 0.716 5.244 4.527 0.001 0.000 0.324 101 F C -0.357 175.456 175.800 0.023 0.000 1.106 101 F CA -1.554 56.416 58.000 -0.049 0.000 0.970 101 F CB 0.249 39.179 39.000 -0.117 0.000 1.385 101 F HN -0.264 nan 8.300 nan 0.000 0.489 102 N N -1.382 117.510 118.700 0.320 0.000 3.283 102 N HA 0.298 5.038 4.740 0.001 0.000 0.338 102 N C 0.187 175.811 175.510 0.190 0.000 1.517 102 N CA -0.263 52.932 53.050 0.242 0.000 0.733 102 N CB 0.413 38.998 38.487 0.163 0.000 1.797 102 N HN 0.675 nan 8.380 nan 0.000 0.637 103 S N -1.321 114.444 115.700 0.107 0.000 2.547 103 S HA -0.020 4.450 4.470 0.001 0.000 0.235 103 S C 1.049 175.652 174.600 0.006 0.000 0.980 103 S CA 0.602 58.824 58.200 0.037 0.000 0.941 103 S CB -0.713 62.498 63.200 0.020 0.000 0.763 103 S HN 0.555 nan 8.310 nan 0.000 0.532 104 M N 1.359 120.973 119.600 0.023 0.000 2.333 104 M HA 0.280 4.760 4.480 0.001 0.000 0.257 104 M C -0.072 176.225 176.300 -0.005 0.000 1.078 104 M CA -0.167 55.135 55.300 0.004 0.000 1.005 104 M CB 0.606 33.214 32.600 0.014 0.000 1.444 104 M HN 0.079 nan 8.290 nan 0.000 0.496 105 S N 1.116 116.811 115.700 -0.007 0.000 2.580 105 S HA 0.284 4.754 4.470 0.001 0.000 0.274 105 S C 0.482 175.017 174.600 -0.109 0.000 1.329 105 S CA -0.827 57.350 58.200 -0.039 0.000 1.036 105 S CB 0.881 64.074 63.200 -0.012 0.000 0.919 105 S HN 0.461 nan 8.310 nan 0.000 0.515 106 S N 1.106 116.747 115.700 -0.100 0.000 2.580 106 S HA 0.565 5.036 4.470 0.001 0.000 0.274 106 S C 1.211 175.701 174.600 -0.184 0.000 1.329 106 S CA -0.113 58.017 58.200 -0.116 0.000 1.036 106 S CB 0.582 63.735 63.200 -0.078 0.000 0.919 106 S HN 1.631 nan 8.310 nan 0.000 0.515 107 G N 0.183 108.871 108.800 -0.186 0.000 2.176 107 G HA2 -0.189 3.772 3.960 0.001 0.000 0.253 107 G HA3 -0.189 3.772 3.960 0.001 0.000 0.253 107 G C -0.088 174.609 174.900 -0.339 0.000 0.979 107 G CA 0.040 45.001 45.100 -0.233 0.000 0.641 107 G HN 1.164 nan 8.290 nan 0.000 0.530 108 V N 0.114 119.818 119.914 -0.350 0.000 2.914 108 V HA 0.791 4.912 4.120 0.001 0.000 0.314 108 V C 0.050 175.998 176.094 -0.243 0.000 1.084 108 V CA -0.744 61.307 62.300 -0.414 0.000 0.963 108 V CB 2.149 33.611 31.823 -0.601 0.000 1.025 108 V HN 0.374 nan 8.190 nan 0.000 0.432 109 K N 2.654 122.927 120.400 -0.212 0.000 2.471 109 K HA 0.481 4.801 4.320 0.001 0.000 0.252 109 K C -0.836 175.701 176.600 -0.106 0.000 0.938 109 K CA -0.742 55.467 56.287 -0.131 0.000 0.796 109 K CB 2.016 34.453 32.500 -0.106 0.000 1.161 109 K HN 0.682 nan 8.250 nan 0.000 0.425 110 K N 2.720 123.079 120.400 -0.067 0.000 2.270 110 K HA 0.102 4.422 4.320 0.001 0.000 0.276 110 K C -0.973 175.617 176.600 -0.017 0.000 1.023 110 K CA 0.045 56.308 56.287 -0.040 0.000 0.955 110 K CB 0.951 33.441 32.500 -0.017 0.000 0.975 110 K HN 0.679 nan 8.250 nan 0.000 0.471 111 E N 2.706 122.902 120.200 -0.006 0.000 2.372 111 E HA 0.157 4.508 4.350 0.001 0.000 0.279 111 E C -1.656 175.000 176.600 0.094 0.000 0.946 111 E CA -0.814 55.614 56.400 0.045 0.000 0.769 111 E CB 0.921 30.630 29.700 0.015 0.000 1.230 111 E HN 0.429 nan 8.360 nan 0.000 0.442 112 F N 2.036 122.006 119.950 0.033 0.000 2.471 112 F HA 0.584 5.111 4.527 0.001 0.000 0.353 112 F C 0.237 176.112 175.800 0.124 0.000 1.113 112 F CA 0.726 58.768 58.000 0.071 0.000 1.262 112 F CB 1.133 40.172 39.000 0.064 0.000 1.146 112 F HN 0.374 nan 8.300 nan 0.000 0.578 113 G N 5.627 114.104 108.800 -0.538 0.000 2.152 113 G HA2 0.098 4.059 3.960 0.001 0.000 0.290 113 G HA3 0.098 4.059 3.960 0.001 0.000 0.290 113 G C 0.006 174.667 174.900 -0.398 0.000 1.307 113 G CA -0.233 44.800 45.100 -0.112 0.000 1.289 113 G HN 0.964 nan 8.290 nan 0.000 0.612 114 H N 1.687 120.518 119.070 -0.399 0.000 2.489 114 H HA -0.115 4.441 4.556 0.001 0.000 0.295 114 H C 1.326 176.519 175.328 -0.226 0.000 1.082 114 H CA 1.543 57.423 56.048 -0.280 0.000 1.295 114 H CB 0.221 29.973 29.762 -0.016 0.000 1.380 114 H HN 0.575 nan 8.280 nan 0.000 0.548 115 E N 0.523 120.139 120.200 -0.973 0.000 2.489 115 E HA 0.029 4.380 4.350 0.001 0.000 0.193 115 E C -0.527 175.608 176.600 -0.775 0.000 1.057 115 E CA -0.305 55.547 56.400 -0.914 0.000 0.866 115 E CB -0.217 28.809 29.700 -1.122 0.000 0.916 115 E HN 0.296 nan 8.360 nan 0.000 0.500 116 F N 1.300 121.085 119.950 -0.274 0.000 2.492 116 F HA 0.455 4.983 4.527 0.001 0.000 0.327 116 F C 0.125 175.840 175.800 -0.141 0.000 1.079 116 F CA -1.079 56.812 58.000 -0.182 0.000 0.967 116 F CB 1.433 40.339 39.000 -0.157 0.000 1.169 116 F HN -0.274 nan 8.300 nan 0.000 0.472 117 D N 2.238 122.725 120.400 0.144 0.000 2.649 117 D HA 0.367 5.007 4.640 0.001 0.000 0.249 117 D C -1.315 174.920 176.300 -0.110 0.000 1.112 117 D CA -0.382 53.598 54.000 -0.034 0.000 0.850 117 D CB 2.637 43.436 40.800 -0.002 0.000 1.399 117 D HN 0.325 nan 8.370 nan 0.000 0.503 118 L N 3.006 124.066 121.223 -0.272 0.000 2.295 118 L HA 0.454 4.795 4.340 0.001 0.000 0.285 118 L C -1.659 174.898 176.870 -0.522 0.000 1.035 118 L CA -0.320 54.372 54.840 -0.245 0.000 0.806 118 L CB 0.659 42.657 42.059 -0.101 0.000 1.214 118 L HN 0.243 nan 8.230 nan 0.000 0.426 119 Y N 3.173 123.187 120.300 -0.476 0.000 2.326 119 Y HA 0.474 5.024 4.550 0.001 0.000 0.329 119 Y C -0.322 175.486 175.900 -0.154 0.000 0.973 119 Y CA -0.621 57.174 58.100 -0.507 0.000 1.162 119 Y CB 1.453 39.101 38.460 -1.353 0.000 1.147 119 Y HN 0.558 nan 8.280 nan 0.000 0.456 120 E N 2.204 122.549 120.200 0.243 0.000 2.151 120 E HA 0.134 4.485 4.350 0.001 0.000 0.275 120 E C -0.663 176.141 176.600 0.341 0.000 0.936 120 E CA -1.018 55.556 56.400 0.291 0.000 0.777 120 E CB 1.061 30.847 29.700 0.143 0.000 1.108 120 E HN 0.409 nan 8.360 nan 0.000 0.401 121 N N 3.108 121.996 118.700 0.313 0.000 2.414 121 N HA -0.085 4.655 4.740 0.001 0.000 0.268 121 N C 0.414 175.934 175.510 0.017 0.000 1.286 121 N CA 0.500 53.536 53.050 -0.024 0.000 0.896 121 N CB 0.557 39.170 38.487 0.211 0.000 1.093 121 N HN 0.435 nan 8.380 nan 0.000 0.480 122 K N 2.156 122.480 120.400 -0.127 0.000 2.442 122 K HA -0.100 4.221 4.320 0.001 0.000 0.198 122 K C 0.239 176.767 176.600 -0.119 0.000 1.044 122 K CA 0.630 56.864 56.287 -0.088 0.000 0.948 122 K CB 0.309 32.751 32.500 -0.098 0.000 0.762 122 K HN 0.530 nan 8.250 nan 0.000 0.472 123 D N -0.145 120.146 120.400 -0.181 0.000 2.312 123 D HA -0.105 4.535 4.640 0.001 0.000 0.211 123 D C 0.504 176.440 176.300 -0.605 0.000 0.964 123 D CA 1.112 54.871 54.000 -0.400 0.000 0.877 123 D CB 0.116 40.590 40.800 -0.544 0.000 0.924 123 D HN 0.302 nan 8.370 nan 0.000 0.515 124 Y N -0.326 119.965 120.300 -0.014 0.000 2.681 124 Y HA 0.264 4.814 4.550 0.000 0.000 0.267 124 Y C 0.231 176.128 175.900 -0.005 0.000 1.166 124 Y CA -0.440 57.664 58.100 0.006 0.000 1.209 124 Y CB 0.767 39.248 38.460 0.036 0.000 1.161 124 Y HN -0.218 nan 8.280 nan 0.000 0.534 125 I N 1.634 122.221 120.570 0.029 0.000 2.405 125 I HA 0.215 4.385 4.170 0.001 0.000 0.280 125 I C 0.342 176.429 176.117 -0.051 0.000 1.027 125 I CA -0.958 60.331 61.300 -0.019 0.000 1.161 125 I CB 1.066 39.026 38.000 -0.066 0.000 1.300 125 I HN 0.214 nan 8.210 nan 0.000 0.463 126 R N 5.517 125.998 120.500 -0.031 0.000 2.485 126 R HA -0.117 4.223 4.340 0.001 0.000 0.304 126 R C 0.639 176.948 176.300 0.016 0.000 0.934 126 R CA 0.543 56.639 56.100 -0.007 0.000 1.102 126 R CB 0.354 30.664 30.300 0.016 0.000 0.906 126 R HN 0.680 nan 8.270 nan 0.000 0.407 127 N N 3.604 122.338 118.700 0.057 0.000 2.238 127 N HA 0.054 4.794 4.740 0.001 0.000 0.222 127 N C -0.624 174.991 175.510 0.176 0.000 1.133 127 N CA -0.380 52.758 53.050 0.147 0.000 0.854 127 N CB -0.120 38.406 38.487 0.065 0.000 1.041 127 N HN 0.525 nan 8.380 nan 0.000 0.510 128 c N -0.510 118.176 118.600 0.143 0.000 2.971 128 c HA 0.872 5.443 4.570 0.001 0.000 0.310 128 c C 0.265 174.409 174.090 0.089 0.000 1.285 128 c CA -1.677 54.694 56.329 0.070 0.000 1.593 128 c CB 0.549 43.077 42.510 0.031 0.000 2.076 128 c HN 0.345 nan 8.230 nan 0.000 0.472 129 I N -0.371 120.207 120.570 0.014 0.000 2.648 129 I HA 0.608 4.778 4.170 0.001 0.000 0.304 129 I C -0.005 176.122 176.117 0.017 0.000 1.009 129 I CA -0.934 60.380 61.300 0.022 0.000 1.114 129 I CB 1.463 39.435 38.000 -0.047 0.000 1.293 129 I HN 0.749 nan 8.210 nan 0.000 0.449 130 I N 1.983 122.570 120.570 0.028 0.000 2.900 130 I HA 0.220 4.390 4.170 0.001 0.000 0.251 130 I C 1.869 177.996 176.117 0.016 0.000 1.102 130 I CA 0.920 62.233 61.300 0.020 0.000 1.457 130 I CB 0.002 38.017 38.000 0.025 0.000 1.285 130 I HN 0.894 nan 8.210 nan 0.000 0.459 131 G N 0.788 109.601 108.800 0.021 0.000 2.992 131 G HA2 0.086 4.046 3.960 0.001 0.000 0.195 131 G HA3 0.086 4.046 3.960 0.001 0.000 0.195 131 G C 0.857 175.767 174.900 0.017 0.000 2.032 131 G CA -0.091 45.020 45.100 0.019 0.000 0.831 131 G HN 0.100 nan 8.290 nan 0.000 0.647 132 K N 0.378 120.794 120.400 0.026 0.000 2.387 132 K HA 0.336 4.657 4.320 0.001 0.000 0.198 132 K C 0.933 177.553 176.600 0.033 0.000 1.022 132 K CA 0.430 56.735 56.287 0.030 0.000 1.128 132 K CB 0.868 33.393 32.500 0.041 0.000 0.853 132 K HN 0.663 nan 8.250 nan 0.000 0.523 133 G N 2.540 111.359 108.800 0.031 0.000 2.182 133 G HA2 -0.309 3.652 3.960 0.001 0.000 0.248 133 G HA3 -0.309 3.652 3.960 0.001 0.000 0.248 133 G C 0.659 175.605 174.900 0.077 0.000 1.042 133 G CA 0.493 45.620 45.100 0.045 0.000 0.775 133 G HN 0.310 nan 8.290 nan 0.000 0.501 134 R N 1.109 121.647 120.500 0.063 0.000 2.096 134 R HA -0.087 4.254 4.340 0.001 0.000 0.240 134 R C 2.551 178.883 176.300 0.053 0.000 1.139 134 R CA 2.703 58.838 56.100 0.058 0.000 0.952 134 R CB -0.249 30.081 30.300 0.050 0.000 0.854 134 R HN 0.880 nan 8.270 nan 0.000 0.436 135 S N -1.312 114.424 115.700 0.060 0.000 2.588 135 S HA 0.096 4.566 4.470 0.001 0.000 0.245 135 S C -0.337 174.294 174.600 0.052 0.000 1.021 135 S CA -0.889 57.334 58.200 0.039 0.000 1.006 135 S CB -0.261 62.953 63.200 0.024 0.000 0.830 135 S HN 0.330 nan 8.310 nan 0.000 0.468 136 Y N 3.013 123.290 120.300 -0.039 0.000 2.632 136 Y HA 0.303 4.854 4.550 0.000 0.000 0.329 136 Y C 0.643 176.504 175.900 -0.065 0.000 1.174 136 Y CA 0.258 58.330 58.100 -0.046 0.000 1.469 136 Y CB 0.493 38.928 38.460 -0.043 0.000 1.242 136 Y HN 0.188 nan 8.280 nan 0.000 0.540 137 K N 4.764 124.750 120.400 -0.690 0.000 2.564 137 K HA 0.279 4.599 4.320 0.001 0.000 0.205 137 K C 0.645 176.755 176.600 -0.818 0.000 1.053 137 K CA 0.036 55.962 56.287 -0.603 0.000 1.072 137 K CB 0.708 33.030 32.500 -0.296 0.000 0.822 137 K HN 0.834 nan 8.250 nan 0.000 0.497 138 G N 0.572 108.473 108.800 -1.499 0.000 2.653 138 G HA2 0.027 3.987 3.960 0.001 0.000 0.265 138 G HA3 0.027 3.987 3.960 0.001 0.000 0.265 138 G C 0.795 175.305 174.900 -0.650 0.000 1.237 138 G CA -0.179 44.403 45.100 -0.863 0.000 0.946 138 G HN 0.187 nan 8.290 nan 0.000 0.522 139 T N -2.731 111.607 114.554 -0.361 0.000 3.105 139 T HA 0.212 4.563 4.350 0.001 0.000 0.253 139 T C 0.654 175.385 174.700 0.051 0.000 1.047 139 T CA -0.340 61.517 62.100 -0.404 0.000 0.944 139 T CB -0.025 68.696 68.868 -0.245 0.000 1.016 139 T HN 0.206 nan 8.240 nan 0.000 0.544 140 V N 3.681 123.700 119.914 0.174 0.000 2.557 140 V HA 0.206 4.326 4.120 0.001 0.000 0.301 140 V C 1.095 177.337 176.094 0.246 0.000 1.026 140 V CA 0.748 63.166 62.300 0.196 0.000 1.137 140 V CB 0.517 32.438 31.823 0.164 0.000 0.917 140 V HN 0.773 nan 8.190 nan 0.000 0.484 141 S N 4.368 120.187 115.700 0.197 0.000 2.941 141 S HA 0.440 4.911 4.470 0.001 0.000 0.251 141 S C -0.396 174.253 174.600 0.082 0.000 1.029 141 S CA -0.480 57.822 58.200 0.171 0.000 1.062 141 S CB 0.147 63.463 63.200 0.193 0.000 0.977 141 S HN 0.366 nan 8.310 nan 0.000 0.552 142 I N 2.910 123.521 120.570 0.068 0.000 2.545 142 I HA 0.418 4.588 4.170 0.001 0.000 0.292 142 I C 0.754 176.886 176.117 0.026 0.000 1.040 142 I CA -0.319 61.005 61.300 0.039 0.000 1.068 142 I CB 1.729 39.752 38.000 0.038 0.000 1.251 142 I HN 0.369 nan 8.210 nan 0.000 0.424 143 T N 1.527 116.090 114.554 0.015 0.000 2.766 143 T HA 0.167 4.518 4.350 0.001 0.000 0.295 143 T C 1.158 175.862 174.700 0.006 0.000 1.024 143 T CA -0.367 61.740 62.100 0.012 0.000 1.018 143 T CB 1.289 70.160 68.868 0.005 0.000 1.002 143 T HN 0.713 nan 8.240 nan 0.000 0.532 144 K N 0.214 120.615 120.400 0.002 0.000 2.152 144 K HA -0.100 4.220 4.320 0.001 0.000 0.206 144 K C 1.982 178.579 176.600 -0.006 0.000 1.048 144 K CA 1.385 57.670 56.287 -0.004 0.000 0.933 144 K CB -0.407 32.089 32.500 -0.008 0.000 0.721 144 K HN 0.573 nan 8.250 nan 0.000 0.447 145 S N -0.729 114.966 115.700 -0.008 0.000 2.603 145 S HA 0.121 4.591 4.470 0.001 0.000 0.220 145 S C 0.898 175.497 174.600 -0.002 0.000 0.967 145 S CA 0.545 58.740 58.200 -0.009 0.000 0.920 145 S CB 0.621 63.812 63.200 -0.015 0.000 0.773 145 S HN 0.659 nan 8.310 nan 0.000 0.529 146 G N 1.554 110.356 108.800 0.002 0.000 2.157 146 G HA2 -0.238 3.723 3.960 0.001 0.000 0.248 146 G HA3 -0.238 3.723 3.960 0.001 0.000 0.248 146 G C 0.068 174.974 174.900 0.010 0.000 0.979 146 G CA -0.240 44.865 45.100 0.007 0.000 0.650 146 G HN 0.517 nan 8.290 nan 0.000 0.529 147 I N 1.085 121.660 120.570 0.008 0.000 2.496 147 I HA 0.214 4.384 4.170 0.001 0.000 0.285 147 I C 1.035 177.160 176.117 0.012 0.000 1.080 147 I CA -0.376 60.931 61.300 0.011 0.000 1.404 147 I CB 1.053 39.060 38.000 0.011 0.000 1.403 147 I HN 0.094 nan 8.210 nan 0.000 0.539 148 K N 5.646 126.055 120.400 0.014 0.000 2.401 148 K HA 0.157 4.477 4.320 0.001 0.000 0.278 148 K C -0.691 175.907 176.600 -0.004 0.000 1.018 148 K CA -0.499 55.795 56.287 0.011 0.000 0.981 148 K CB 0.529 33.037 32.500 0.013 0.000 0.933 148 K HN 0.661 nan 8.250 nan 0.000 0.477 149 c N 3.467 122.052 118.600 -0.024 0.000 2.652 149 c HA 0.073 4.643 4.570 0.001 0.000 0.412 149 c C 0.506 174.535 174.090 -0.101 0.000 1.294 149 c CA -0.441 55.839 56.329 -0.081 0.000 2.127 149 c CB 0.452 42.885 42.510 -0.129 0.000 2.691 149 c HN 0.792 nan 8.230 nan 0.000 0.615 150 Q N 2.733 122.457 119.800 -0.128 0.000 2.261 150 Q HA 0.276 4.616 4.340 0.001 0.000 0.252 150 Q C -2.408 173.449 176.000 -0.237 0.000 0.915 150 Q CA -1.181 54.560 55.803 -0.103 0.000 0.915 150 Q CB 0.843 29.580 28.738 -0.001 0.000 1.204 150 Q HN 0.442 nan 8.270 nan 0.000 0.421 151 P HA -0.076 nan 4.420 nan 0.000 0.266 151 P C -0.595 176.658 177.300 -0.078 0.000 1.195 151 P CA 0.182 63.211 63.100 -0.119 0.000 0.768 151 P CB 0.307 31.998 31.700 -0.015 0.000 0.838 152 W N 1.633 122.968 121.300 0.057 0.000 2.374 152 W HA -0.150 4.511 4.660 0.001 0.000 0.288 152 W C 2.231 178.935 176.519 0.309 0.000 1.218 152 W CA 1.690 59.132 57.345 0.162 0.000 1.245 152 W CB -1.061 28.460 29.460 0.102 0.000 1.126 152 W HN 0.341 nan 8.180 nan 0.000 0.545 153 S N -1.454 114.467 115.700 0.368 0.000 2.603 153 S HA 0.095 4.566 4.470 0.001 0.000 0.220 153 S C 0.894 175.601 174.600 0.178 0.000 0.967 153 S CA 0.118 58.470 58.200 0.254 0.000 0.920 153 S CB -0.184 63.120 63.200 0.173 0.000 0.773 153 S HN 0.006 nan 8.310 nan 0.000 0.529 154 S N 0.315 116.126 115.700 0.185 0.000 2.646 154 S HA 0.588 5.059 4.470 0.001 0.000 0.276 154 S C 0.446 175.138 174.600 0.153 0.000 1.222 154 S CA -0.728 57.543 58.200 0.119 0.000 1.014 154 S CB 0.751 63.994 63.200 0.072 0.000 0.991 154 S HN 0.292 nan 8.310 nan 0.000 0.533 155 M N 3.110 122.751 119.600 0.069 0.000 2.416 155 M HA 0.432 4.913 4.480 0.001 0.000 0.337 155 M C -0.348 175.961 176.300 0.015 0.000 1.074 155 M CA 0.132 55.456 55.300 0.040 0.000 0.968 155 M CB -0.302 32.288 32.600 -0.018 0.000 1.472 155 M HN 0.609 nan 8.290 nan 0.000 0.539 156 I N 0.971 121.546 120.570 0.009 0.000 2.465 156 I HA 0.369 4.539 4.170 0.001 0.000 0.291 156 I C -1.969 174.124 176.117 -0.040 0.000 1.014 156 I CA -1.956 59.320 61.300 -0.039 0.000 1.093 156 I CB 3.093 41.074 38.000 -0.033 0.000 1.267 156 I HN -0.130 nan 8.210 nan 0.000 0.431 157 P HA 0.072 nan 4.420 nan 0.000 0.227 157 P C -0.905 176.120 177.300 -0.457 0.000 1.161 157 P CA 0.912 63.802 63.100 -0.349 0.000 0.788 157 P CB 0.113 31.494 31.700 -0.532 0.000 0.822 158 H N -0.809 118.259 119.070 -0.004 0.000 2.492 158 H HA 0.366 4.923 4.556 0.001 0.000 0.345 158 H C 0.128 175.425 175.328 -0.051 0.000 1.136 158 H CA -0.796 55.232 56.048 -0.033 0.000 1.202 158 H CB 0.952 30.689 29.762 -0.042 0.000 1.524 158 H HN -0.067 nan 8.280 nan 0.000 0.506 159 E N 3.413 123.658 120.200 0.074 0.000 2.249 159 E HA 0.195 4.546 4.350 0.001 0.000 0.280 159 E C -0.222 176.392 176.600 0.022 0.000 1.016 159 E CA -0.589 55.822 56.400 0.018 0.000 0.830 159 E CB 1.110 30.814 29.700 0.006 0.000 1.081 159 E HN 0.697 nan 8.360 nan 0.000 0.395 160 H N -1.317 117.696 119.070 -0.096 0.000 2.960 160 H HA 0.290 4.847 4.556 0.001 0.000 0.323 160 H C -0.642 174.762 175.328 0.127 0.000 1.326 160 H CA -1.070 54.985 56.048 0.012 0.000 1.124 160 H CB 1.051 30.739 29.762 -0.122 0.000 1.853 160 H HN 0.387 nan 8.280 nan 0.000 0.536 161 S N -0.330 115.501 115.700 0.219 0.000 2.651 161 S HA 0.250 4.721 4.470 0.001 0.000 0.246 161 S C -0.573 174.126 174.600 0.164 0.000 1.039 161 S CA -0.641 57.598 58.200 0.065 0.000 1.013 161 S CB -0.792 62.398 63.200 -0.018 0.000 0.861 161 S HN 0.332 nan 8.310 nan 0.000 0.485 162 F N 2.494 122.838 119.950 0.657 0.000 2.660 162 F HA 0.445 4.972 4.527 0.001 0.000 0.342 162 F C 0.288 176.421 175.800 0.555 0.000 1.195 162 F CA -0.779 57.609 58.000 0.647 0.000 1.300 162 F CB -0.031 39.397 39.000 0.713 0.000 1.616 162 F HN 0.158 nan 8.300 nan 0.000 0.592 163 L N 2.841 124.362 121.223 0.497 0.000 2.331 163 L HA 0.166 4.507 4.340 0.001 0.000 0.278 163 L C -1.133 175.932 176.870 0.326 0.000 1.106 163 L CA -1.679 53.361 54.840 0.334 0.000 0.824 163 L CB 1.115 43.274 42.059 0.167 0.000 1.142 163 L HN 0.130 nan 8.230 nan 0.000 0.443 164 P HA -0.202 nan 4.420 nan 0.000 0.218 164 P C 1.464 178.846 177.300 0.136 0.000 1.154 164 P CA 1.296 64.495 63.100 0.165 0.000 0.872 164 P CB 0.265 32.042 31.700 0.128 0.000 0.790 165 S N -0.830 114.930 115.700 0.100 0.000 2.383 165 S HA -0.127 4.343 4.470 0.001 0.000 0.229 165 S C 1.816 176.415 174.600 -0.002 0.000 1.030 165 S CA 1.689 59.913 58.200 0.041 0.000 1.002 165 S CB -0.959 62.254 63.200 0.021 0.000 0.829 165 S HN 0.208 nan 8.310 nan 0.000 0.467 166 S N -0.220 115.473 115.700 -0.011 0.000 2.603 166 S HA 0.162 4.632 4.470 0.001 0.000 0.220 166 S C -0.258 174.052 174.600 -0.484 0.000 0.967 166 S CA 0.151 58.214 58.200 -0.228 0.000 0.920 166 S CB -0.078 62.953 63.200 -0.283 0.000 0.773 166 S HN 0.548 nan 8.310 nan 0.000 0.529 167 Y N 1.946 122.252 120.300 0.010 0.000 2.555 167 Y HA 0.263 4.813 4.550 0.001 0.000 0.317 167 Y C 0.340 176.230 175.900 -0.017 0.000 0.928 167 Y CA -1.317 56.784 58.100 0.002 0.000 1.116 167 Y CB 0.039 38.506 38.460 0.012 0.000 1.169 167 Y HN 0.126 nan 8.280 nan 0.000 0.627 168 R N -0.261 120.275 120.500 0.062 0.000 2.638 168 R HA 0.347 4.688 4.340 0.001 0.000 0.268 168 R C 1.169 177.494 176.300 0.040 0.000 1.006 168 R CA 1.126 57.250 56.100 0.040 0.000 1.088 168 R CB 0.181 30.487 30.300 0.010 0.000 0.950 168 R HN 0.614 nan 8.270 nan 0.000 0.419 169 G N 2.193 111.007 108.800 0.024 0.000 2.184 169 G HA2 -0.314 3.646 3.960 0.001 0.000 0.264 169 G HA3 -0.314 3.646 3.960 0.001 0.000 0.264 169 G C 0.589 175.491 174.900 0.003 0.000 0.975 169 G CA 0.650 45.757 45.100 0.011 0.000 0.642 169 G HN 0.607 nan 8.290 nan 0.000 0.536 170 K N 0.313 120.716 120.400 0.005 0.000 2.367 170 K HA 0.302 4.623 4.320 0.001 0.000 0.194 170 K C 0.927 177.456 176.600 -0.118 0.000 1.027 170 K CA 0.498 56.756 56.287 -0.048 0.000 1.075 170 K CB 0.073 32.551 32.500 -0.036 0.000 0.845 170 K HN 0.337 nan 8.250 nan 0.000 0.529 171 D N 0.529 120.884 120.400 -0.075 0.000 2.697 171 D HA -0.197 4.444 4.640 0.001 0.000 0.238 171 D C -1.093 175.128 176.300 -0.132 0.000 1.152 171 D CA 0.368 54.330 54.000 -0.064 0.000 0.666 171 D CB -0.941 39.827 40.800 -0.054 0.000 1.037 171 D HN 0.180 nan 8.370 nan 0.000 0.423 172 L N 1.237 122.316 121.223 -0.240 0.000 2.480 172 L HA 0.155 4.496 4.340 0.001 0.000 0.243 172 L C 1.214 178.001 176.870 -0.138 0.000 1.315 172 L CA -0.207 54.307 54.840 -0.543 0.000 1.231 172 L CB -0.435 41.191 42.059 -0.721 0.000 1.444 172 L HN 0.291 nan 8.230 nan 0.000 0.409 173 Q N -0.368 119.450 119.800 0.031 0.000 2.241 173 Q HA 0.480 4.821 4.340 0.001 0.000 0.262 173 Q C -0.102 175.875 176.000 -0.038 0.000 1.014 173 Q CA -0.894 54.958 55.803 0.081 0.000 0.885 173 Q CB 1.811 30.610 28.738 0.103 0.000 1.311 173 Q HN 0.130 nan 8.270 nan 0.000 0.461 174 E N 0.947 121.074 120.200 -0.121 0.000 3.401 174 E HA -0.286 4.064 4.350 0.001 0.000 0.352 174 E C -0.113 176.371 176.600 -0.193 0.000 1.523 174 E CA 1.880 58.101 56.400 -0.299 0.000 1.794 174 E CB -1.144 28.085 29.700 -0.786 0.000 1.792 174 E HN 1.105 nan 8.360 nan 0.000 0.471 175 N N 0.453 118.931 118.700 -0.370 0.000 2.497 175 N HA 0.079 4.819 4.740 0.001 0.000 0.284 175 N C -0.922 174.554 175.510 -0.057 0.000 1.459 175 N CA -0.173 52.746 53.050 -0.220 0.000 0.899 175 N CB -0.286 38.094 38.487 -0.179 0.000 1.316 175 N HN 0.123 nan 8.380 nan 0.000 0.500 176 Y N 0.484 120.933 120.300 0.247 0.000 2.397 176 Y HA 0.224 4.775 4.550 0.001 0.000 0.335 176 Y C 1.320 177.401 175.900 0.302 0.000 1.213 176 Y CA -1.409 56.826 58.100 0.224 0.000 1.391 176 Y CB 0.405 38.961 38.460 0.160 0.000 1.293 176 Y HN 0.076 nan 8.280 nan 0.000 0.557 177 c N 5.417 124.239 118.600 0.369 0.000 2.648 177 c HA 0.413 4.983 4.570 0.001 0.000 0.419 177 c C 0.575 174.796 174.090 0.219 0.000 1.352 177 c CA -0.564 55.887 56.329 0.204 0.000 1.816 177 c CB -1.081 41.498 42.510 0.114 0.000 2.598 177 c HN 0.642 nan 8.230 nan 0.000 0.598 178 R N 2.164 122.645 120.500 -0.031 0.000 2.817 178 R HA 0.382 4.723 4.340 0.001 0.000 0.268 178 R C -1.104 174.915 176.300 -0.468 0.000 1.027 178 R CA -0.727 55.250 56.100 -0.206 0.000 0.928 178 R CB 1.391 31.410 30.300 -0.467 0.000 1.228 178 R HN 0.622 nan 8.270 nan 0.000 0.469 179 N N 1.076 119.631 118.700 -0.241 0.000 2.791 179 N HA 0.303 5.044 4.740 0.001 0.000 0.265 179 N C -2.183 173.315 175.510 -0.020 0.000 1.580 179 N CA -1.746 51.277 53.050 -0.045 0.000 0.809 179 N CB 0.934 39.478 38.487 0.094 0.000 1.178 179 N HN 0.107 nan 8.380 nan 0.000 0.499 180 P HA -0.129 nan 4.420 nan 0.000 0.214 180 P C 0.771 178.145 177.300 0.124 0.000 1.163 180 P CA 1.497 64.539 63.100 -0.097 0.000 0.889 180 P CB 0.332 31.829 31.700 -0.339 0.000 0.790 181 R N -2.035 118.601 120.500 0.226 0.000 2.275 181 R HA 0.244 4.584 4.340 0.001 0.000 0.199 181 R C 0.839 177.231 176.300 0.154 0.000 0.989 181 R CA 0.660 56.898 56.100 0.230 0.000 1.016 181 R CB -0.470 29.983 30.300 0.255 0.000 0.918 181 R HN 0.161 nan 8.270 nan 0.000 0.473 182 G N 2.440 111.326 108.800 0.143 0.000 2.417 182 G HA2 -0.263 3.698 3.960 0.001 0.000 0.291 182 G HA3 -0.263 3.698 3.960 0.001 0.000 0.291 182 G C -0.769 174.184 174.900 0.089 0.000 1.094 182 G CA -0.194 44.968 45.100 0.105 0.000 1.146 182 G HN 0.353 nan 8.290 nan 0.000 0.519 183 E N 0.549 120.806 120.200 0.096 0.000 2.179 183 E HA 0.378 4.728 4.350 0.001 0.000 0.275 183 E C 1.010 177.631 176.600 0.035 0.000 0.945 183 E CA -0.927 55.498 56.400 0.042 0.000 0.792 183 E CB 1.253 30.940 29.700 -0.022 0.000 1.125 183 E HN 0.222 nan 8.360 nan 0.000 0.397 184 E N 2.062 122.273 120.200 0.018 0.000 2.340 184 E HA -0.343 4.007 4.350 0.001 0.000 0.246 184 E C 1.937 178.549 176.600 0.020 0.000 1.077 184 E CA 2.118 58.527 56.400 0.015 0.000 1.060 184 E CB -1.010 28.692 29.700 0.004 0.000 0.935 184 E HN 0.921 nan 8.360 nan 0.000 0.495 185 G N 1.062 109.870 108.800 0.013 0.000 2.626 185 G HA2 -0.160 3.800 3.960 0.001 0.000 0.224 185 G HA3 -0.160 3.800 3.960 0.001 0.000 0.224 185 G C 0.933 175.863 174.900 0.050 0.000 1.095 185 G CA 2.141 47.256 45.100 0.025 0.000 0.738 185 G HN 0.759 nan 8.290 nan 0.000 0.600 186 G N -1.435 107.411 108.800 0.077 0.000 2.610 186 G HA2 0.026 3.987 3.960 0.001 0.000 0.304 186 G HA3 0.026 3.987 3.960 0.001 0.000 0.304 186 G C -2.905 172.078 174.900 0.139 0.000 1.309 186 G CA -0.483 44.657 45.100 0.065 0.000 0.906 186 G HN 0.329 nan 8.290 nan 0.000 0.521 187 P HA 0.310 nan 4.420 nan 0.000 0.264 187 P C 0.163 177.519 177.300 0.093 0.000 1.183 187 P CA 0.718 63.813 63.100 -0.007 0.000 0.763 187 P CB 0.208 31.804 31.700 -0.173 0.000 0.807 188 W N 2.157 123.448 121.300 -0.014 0.000 3.018 188 W HA 0.672 5.332 4.660 0.000 0.000 0.382 188 W C -1.526 174.961 176.519 -0.053 0.000 1.161 188 W CA -0.948 56.368 57.345 -0.049 0.000 1.144 188 W CB 0.463 29.868 29.460 -0.092 0.000 1.499 188 W HN 0.631 nan 8.180 nan 0.000 0.596 189 c N -0.979 117.652 118.600 0.052 0.000 3.307 189 c HA 0.700 5.270 4.570 0.001 0.000 0.333 189 c C -0.961 172.992 174.090 -0.227 0.000 1.291 189 c CA -0.951 55.107 56.329 -0.451 0.000 1.273 189 c CB 0.716 42.993 42.510 -0.388 0.000 1.580 189 c HN 0.516 nan 8.230 nan 0.000 0.481 190 F N 2.160 121.915 119.950 -0.326 0.000 2.418 190 F HA 0.564 5.091 4.527 0.001 0.000 0.341 190 F C 1.469 177.181 175.800 -0.148 0.000 1.120 190 F CA 0.748 58.655 58.000 -0.154 0.000 1.232 190 F CB 1.324 40.175 39.000 -0.247 0.000 1.175 190 F HN 0.905 nan 8.300 nan 0.000 0.569 191 T N -1.820 112.800 114.554 0.109 0.000 2.929 191 T HA 0.302 4.652 4.350 0.001 0.000 0.284 191 T C 0.938 175.752 174.700 0.191 0.000 1.014 191 T CA -0.244 61.913 62.100 0.094 0.000 1.051 191 T CB 1.397 70.298 68.868 0.055 0.000 1.028 191 T HN 0.602 nan 8.240 nan 0.000 0.485 192 S N 1.361 117.121 115.700 0.100 0.000 2.547 192 S HA -0.042 4.429 4.470 0.001 0.000 0.235 192 S C 0.848 175.500 174.600 0.087 0.000 0.980 192 S CA -0.128 58.119 58.200 0.080 0.000 0.941 192 S CB -0.623 62.597 63.200 0.033 0.000 0.763 192 S HN 0.796 nan 8.310 nan 0.000 0.532 193 N N 2.780 121.553 118.700 0.122 0.000 2.408 193 N HA 0.256 4.996 4.740 0.001 0.000 0.257 193 N C -2.232 173.383 175.510 0.174 0.000 1.064 193 N CA -2.045 51.066 53.050 0.102 0.000 0.952 193 N CB 1.496 40.026 38.487 0.072 0.000 1.093 193 N HN -0.046 nan 8.380 nan 0.000 0.490 194 P HA -0.098 nan 4.420 nan 0.000 0.218 194 P C 0.261 177.660 177.300 0.164 0.000 1.146 194 P CA 1.343 64.446 63.100 0.005 0.000 0.813 194 P CB 0.368 32.041 31.700 -0.045 0.000 0.778 195 E N -1.386 118.889 120.200 0.125 0.000 2.442 195 E HA 0.047 4.398 4.350 0.001 0.000 0.195 195 E C -0.093 176.559 176.600 0.086 0.000 1.030 195 E CA 0.261 56.718 56.400 0.096 0.000 0.869 195 E CB 0.283 30.009 29.700 0.044 0.000 0.857 195 E HN 0.044 nan 8.360 nan 0.000 0.505 196 V N 1.946 121.923 119.914 0.106 0.000 2.305 196 V HA 0.168 4.289 4.120 0.001 0.000 0.275 196 V C 0.916 176.941 176.094 -0.115 0.000 1.020 196 V CA -0.436 61.854 62.300 -0.017 0.000 0.811 196 V CB 1.215 33.017 31.823 -0.035 0.000 1.031 196 V HN 0.094 nan 8.190 nan 0.000 0.439 197 R N 4.018 124.370 120.500 -0.246 0.000 2.080 197 R HA -0.095 4.245 4.340 0.001 0.000 0.236 197 R C 0.269 176.464 176.300 -0.175 0.000 1.137 197 R CA 2.065 57.836 56.100 -0.550 0.000 0.943 197 R CB 0.143 30.404 30.300 -0.065 0.000 0.846 197 R HN 0.762 nan 8.270 nan 0.000 0.431 198 Y N -2.500 117.702 120.300 -0.164 0.000 2.581 198 Y HA 0.599 5.149 4.550 0.001 0.000 0.337 198 Y C -1.502 174.323 175.900 -0.125 0.000 1.108 198 Y CA -1.489 56.512 58.100 -0.164 0.000 1.033 198 Y CB 1.243 39.480 38.460 -0.371 0.000 1.318 198 Y HN 0.081 nan 8.280 nan 0.000 0.459 199 E N 1.846 122.063 120.200 0.028 0.000 2.372 199 E HA 0.525 4.875 4.350 0.001 0.000 0.279 199 E C -1.986 174.692 176.600 0.130 0.000 0.946 199 E CA -1.097 55.290 56.400 -0.022 0.000 0.769 199 E CB 3.181 32.841 29.700 -0.066 0.000 1.230 199 E HN 0.856 nan 8.360 nan 0.000 0.442 200 V N 2.863 122.840 119.914 0.106 0.000 2.924 200 V HA 0.206 4.326 4.120 0.001 0.000 0.305 200 V C -0.189 175.946 176.094 0.069 0.000 1.073 200 V CA -0.127 62.255 62.300 0.137 0.000 1.098 200 V CB 0.660 32.532 31.823 0.082 0.000 1.000 200 V HN 0.866 nan 8.190 nan 0.000 0.484 201 c N 3.900 122.531 118.600 0.052 0.000 2.328 201 c HA 0.431 5.002 4.570 0.001 0.000 0.378 201 c C 0.380 174.455 174.090 -0.025 0.000 1.249 201 c CA -0.455 55.877 56.329 0.006 0.000 2.204 201 c CB 0.963 43.468 42.510 -0.009 0.000 2.218 201 c HN 0.944 nan 8.230 nan 0.000 0.564 202 D N 1.174 121.553 120.400 -0.035 0.000 2.772 202 D HA 0.332 4.972 4.640 0.001 0.000 0.273 202 D C -0.334 175.924 176.300 -0.071 0.000 1.233 202 D CA -0.130 53.844 54.000 -0.043 0.000 0.984 202 D CB -0.353 40.433 40.800 -0.024 0.000 1.000 202 D HN 0.227 nan 8.370 nan 0.000 0.514 203 I N 2.412 122.906 120.570 -0.127 0.000 2.371 203 I HA 0.283 4.453 4.170 0.001 0.000 0.290 203 I C -1.804 174.239 176.117 -0.122 0.000 1.028 203 I CA -2.410 58.778 61.300 -0.186 0.000 1.345 203 I CB 0.406 38.152 38.000 -0.422 0.000 1.407 203 I HN 0.080 nan 8.210 nan 0.000 0.501 204 P HA 0.133 nan 4.420 nan 0.000 0.271 204 P C -0.255 177.019 177.300 -0.043 0.000 1.218 204 P CA -0.440 62.632 63.100 -0.047 0.000 0.780 204 P CB 0.558 32.242 31.700 -0.027 0.000 0.901 205 Q N 0.756 120.539 119.800 -0.029 0.000 2.327 205 Q HA 0.059 4.399 4.340 0.001 0.000 0.254 205 Q C 0.976 176.971 176.000 -0.007 0.000 0.952 205 Q CA 0.059 55.851 55.803 -0.018 0.000 0.884 205 Q CB 0.739 29.469 28.738 -0.012 0.000 1.224 205 Q HN 0.557 nan 8.270 nan 0.000 0.422 206 c N 0.736 119.337 118.600 0.002 0.000 2.419 206 c HA -0.121 4.449 4.570 0.001 0.000 0.281 206 c C 2.351 176.443 174.090 0.003 0.000 1.336 206 c CA 1.267 57.600 56.329 0.007 0.000 1.770 206 c CB -0.923 41.596 42.510 0.015 0.000 1.929 206 c HN 0.856 nan 8.230 nan 0.000 0.509 207 S N 0.120 115.821 115.700 0.002 0.000 2.528 207 S HA 0.024 4.494 4.470 0.001 0.000 0.219 207 S C 0.267 174.866 174.600 -0.001 0.000 0.985 207 S CA 0.149 58.350 58.200 0.001 0.000 0.914 207 S CB -0.497 62.704 63.200 0.002 0.000 0.776 207 S HN 0.708 nan 8.310 nan 0.000 0.526 208 E N 1.518 121.716 120.200 -0.004 0.000 2.351 208 E HA 0.457 4.807 4.350 0.001 0.000 0.266 208 E C -0.518 176.079 176.600 -0.005 0.000 1.031 208 E CA -0.088 56.309 56.400 -0.005 0.000 0.911 208 E CB 1.026 30.721 29.700 -0.008 0.000 0.986 208 E HN 0.220 nan 8.360 nan 0.000 0.446 209 V N 0.000 119.912 119.914 -0.004 0.000 2.409 209 V HA 0.000 4.120 4.120 0.001 0.000 0.244 209 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 209 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 209 V HN 0.000 nan 8.190 nan 0.000 0.556