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 1a4q_1_A DATA FIRST_RESID 76 DATA SEQUENCE EPEWTYPRLS cQGSTFQKAL LISPHRFGEA RGNSAPLIIR EPFIAcGPKE DATA SEQUENCE cKHFALTHYA AQPGGYYNGT REDRNKLRHL ISVKLGKIPT VENSIFHMAA DATA SEQUENCE WSGSAcHDGR EWTYIGVDGP DSNALIKIKY GEAYTDTYHS YANNILRTQE DATA SEQUENCE SAcNcIGGDc YLMITDGSAS GISKCRFLKI REGRIIKEIF PTGRVEHTEE DATA SEQUENCE cTcGFASNKT IEcAcRDNSY TAKRPFVKLN VETDTAEIRL McTETYLDTP DATA SEQUENCE RPDDGSITGP cESNGDKGRG GIKGGFVHQR MASKIGRWYS RTMSKTERMG DATA SEQUENCE MELYVRYDGD PWTDSDALAH SGVMVSMKEP GWYSFGFEIK DKKcDVPcIG DATA SEQUENCE IEMVHDGGKK TWHSAATAIY cLMGSGQLLW DTVTGVDMAL 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 76 E HA 0.000 nan 4.350 nan 0.000 0.291 76 E C 0.000 176.519 176.600 -0.136 0.000 1.382 76 E CA 0.000 56.331 56.400 -0.116 0.000 0.976 76 E CB 0.000 29.609 29.700 -0.152 0.000 0.812 77 P HA -0.009 nan 4.420 nan 0.000 0.263 77 P C -0.331 176.828 177.300 -0.235 0.000 1.168 77 P CA 0.380 63.392 63.100 -0.147 0.000 0.759 77 P CB 0.391 32.016 31.700 -0.125 0.000 0.782 78 E N 2.699 122.815 120.200 -0.140 0.000 2.404 78 E HA -0.007 4.342 4.350 -0.002 0.000 0.261 78 E C -0.681 175.862 176.600 -0.095 0.000 1.074 78 E CA -0.369 55.968 56.400 -0.105 0.000 0.917 78 E CB 0.447 30.161 29.700 0.023 0.000 0.965 78 E HN 0.343 nan 8.360 nan 0.000 0.433 79 W N 1.590 122.904 121.300 0.024 0.000 2.150 79 W HA 0.100 4.761 4.660 0.002 0.000 0.341 79 W C 0.785 177.258 176.519 -0.078 0.000 1.276 79 W CA -0.535 56.768 57.345 -0.069 0.000 1.238 79 W CB 0.769 30.147 29.460 -0.136 0.000 1.128 79 W HN 0.294 nan 8.180 nan 0.000 0.581 80 T N 1.969 116.586 114.554 0.104 0.000 2.909 80 T HA 0.308 4.657 4.350 -0.002 0.000 0.289 80 T C -1.173 173.307 174.700 -0.367 0.000 1.005 80 T CA 0.075 62.167 62.100 -0.013 0.000 1.084 80 T CB 0.241 69.128 68.868 0.031 0.000 0.975 80 T HN 0.131 nan 8.240 nan 0.000 0.509 81 Y N 1.930 122.196 120.300 -0.056 0.000 2.553 81 Y HA 0.416 4.964 4.550 -0.003 0.000 0.347 81 Y C -2.028 173.729 175.900 -0.239 0.000 1.019 81 Y CA -2.538 55.446 58.100 -0.193 0.000 1.032 81 Y CB 1.141 39.511 38.460 -0.151 0.000 1.284 81 Y HN 0.461 nan 8.280 nan 0.000 0.466 82 P HA 0.188 nan 4.420 nan 0.000 0.266 82 P C -0.819 176.448 177.300 -0.055 0.000 1.195 82 P CA 0.107 63.092 63.100 -0.191 0.000 0.768 82 P CB 1.189 32.680 31.700 -0.348 0.000 0.838 83 R N 1.191 121.686 120.500 -0.009 0.000 2.919 83 R HA 0.548 4.887 4.340 -0.002 0.000 0.260 83 R C 0.068 176.375 176.300 0.012 0.000 1.067 83 R CA -1.364 54.738 56.100 0.003 0.000 1.003 83 R CB 0.996 31.305 30.300 0.014 0.000 1.192 83 R HN 0.396 nan 8.270 nan 0.000 0.488 84 L N 1.225 122.456 121.223 0.013 0.000 2.483 84 L HA 0.074 4.413 4.340 -0.002 0.000 0.276 84 L C 0.303 177.193 176.870 0.034 0.000 1.213 84 L CA 0.217 55.074 54.840 0.028 0.000 0.843 84 L CB 0.631 42.705 42.059 0.025 0.000 1.107 84 L HN 0.600 nan 8.230 nan 0.000 0.487 85 S N 0.494 116.225 115.700 0.052 0.000 2.579 85 S HA 0.107 4.575 4.470 -0.002 0.000 0.275 85 S C 0.030 174.648 174.600 0.030 0.000 1.345 85 S CA -0.975 57.253 58.200 0.046 0.000 1.031 85 S CB 0.649 63.896 63.200 0.079 0.000 0.892 85 S HN 0.576 nan 8.310 nan 0.000 0.529 86 c N 2.333 120.935 118.600 0.004 0.000 2.689 86 c HA 0.186 4.755 4.570 -0.002 0.000 0.409 86 c C 1.075 175.169 174.090 0.008 0.000 1.293 86 c CA -0.341 55.985 56.329 -0.005 0.000 2.136 86 c CB -0.438 42.053 42.510 -0.033 0.000 2.719 86 c HN 0.779 nan 8.230 nan 0.000 0.644 87 Q N 0.670 120.476 119.800 0.010 0.000 2.361 87 Q HA 0.482 4.821 4.340 -0.002 0.000 0.276 87 Q C 0.241 176.254 176.000 0.021 0.000 1.022 87 Q CA 1.441 57.259 55.803 0.025 0.000 0.898 87 Q CB 0.472 29.219 28.738 0.015 0.000 1.246 87 Q HN 1.058 nan 8.270 nan 0.000 0.410 88 G N 0.280 109.113 108.800 0.055 0.000 2.340 88 G HA2 0.384 4.342 3.960 -0.002 0.000 0.298 88 G HA3 0.384 4.342 3.960 -0.002 0.000 0.298 88 G C -0.819 174.174 174.900 0.155 0.000 1.498 88 G CA -0.165 44.970 45.100 0.059 0.000 0.847 88 G HN 0.821 nan 8.290 nan 0.000 0.594 89 S N -1.840 113.978 115.700 0.196 0.000 2.904 89 S HA 0.563 5.032 4.470 -0.002 0.000 0.260 89 S C 0.198 175.067 174.600 0.448 0.000 1.000 89 S CA 0.761 59.165 58.200 0.339 0.000 1.274 89 S CB 0.833 64.156 63.200 0.204 0.000 1.196 89 S HN 1.496 nan 8.310 nan 0.000 0.678 90 T N 0.904 115.655 114.554 0.328 0.000 2.894 90 T HA 0.693 5.041 4.350 -0.002 0.000 0.309 90 T C -1.810 173.013 174.700 0.205 0.000 1.208 90 T CA -0.391 61.923 62.100 0.356 0.000 1.016 90 T CB 0.869 69.881 68.868 0.241 0.000 1.192 90 T HN 0.061 nan 8.240 nan 0.000 0.491 91 F N 2.390 122.247 119.950 -0.156 0.000 2.378 91 F HA 0.682 5.208 4.527 -0.002 0.000 0.325 91 F C 0.794 176.605 175.800 0.019 0.000 1.097 91 F CA -0.598 57.298 58.000 -0.173 0.000 1.079 91 F CB 1.249 40.131 39.000 -0.197 0.000 1.240 91 F HN 0.371 nan 8.300 nan 0.000 0.519 92 Q N 0.434 120.305 119.800 0.119 0.000 2.416 92 Q HA 0.217 4.556 4.340 -0.002 0.000 0.281 92 Q C -0.988 174.910 176.000 -0.170 0.000 1.067 92 Q CA -1.154 54.696 55.803 0.078 0.000 0.809 92 Q CB 2.652 31.381 28.738 -0.015 0.000 1.418 92 Q HN 0.552 nan 8.270 nan 0.000 0.411 93 K N 0.497 120.683 120.400 -0.356 0.000 2.447 93 K HA 0.227 4.546 4.320 -0.002 0.000 0.281 93 K C 0.148 176.489 176.600 -0.433 0.000 1.031 93 K CA 0.609 56.365 56.287 -0.886 0.000 1.019 93 K CB 0.421 32.707 32.500 -0.356 0.000 0.918 93 K HN 0.705 nan 8.250 nan 0.000 0.476 94 A N 4.754 127.312 122.820 -0.437 0.000 1.969 94 A HA 0.237 4.556 4.320 -0.002 0.000 0.205 94 A C -0.247 177.268 177.584 -0.115 0.000 1.364 94 A CA 0.188 52.102 52.037 -0.205 0.000 0.756 94 A CB 0.235 19.136 19.000 -0.164 0.000 0.988 94 A HN 0.598 nan 8.150 nan 0.000 0.490 95 L N -1.152 120.012 121.223 -0.099 0.000 2.591 95 L HA 0.680 5.018 4.340 -0.002 0.000 0.257 95 L C -2.048 174.819 176.870 -0.005 0.000 0.935 95 L CA -0.532 54.291 54.840 -0.028 0.000 0.873 95 L CB 2.069 44.126 42.059 -0.004 0.000 1.397 95 L HN 0.276 nan 8.230 nan 0.000 0.414 96 L N 5.077 126.312 121.223 0.020 0.000 2.356 96 L HA 0.727 5.066 4.340 -0.002 0.000 0.277 96 L C -1.529 175.375 176.870 0.056 0.000 0.996 96 L CA -0.244 54.623 54.840 0.045 0.000 0.822 96 L CB 1.584 43.670 42.059 0.046 0.000 1.256 96 L HN 0.485 nan 8.230 nan 0.000 0.413 97 I N 4.249 124.861 120.570 0.069 0.000 2.359 97 I HA 0.315 4.484 4.170 -0.002 0.000 0.284 97 I C -0.025 176.175 176.117 0.137 0.000 1.018 97 I CA -0.053 61.312 61.300 0.108 0.000 1.173 97 I CB 1.026 39.104 38.000 0.130 0.000 1.326 97 I HN 0.702 nan 8.210 nan 0.000 0.462 98 S N 8.654 124.420 115.700 0.110 0.000 2.269 98 S HA 0.444 4.913 4.470 -0.002 0.000 0.194 98 S C -1.721 172.892 174.600 0.021 0.000 1.547 98 S CA -1.231 57.029 58.200 0.100 0.000 1.186 98 S CB 0.729 63.960 63.200 0.052 0.000 1.069 98 S HN 0.290 nan 8.310 nan 0.000 0.473 99 P HA -0.064 nan 4.420 nan 0.000 0.218 99 P C 0.831 177.942 177.300 -0.316 0.000 1.149 99 P CA 0.941 63.975 63.100 -0.110 0.000 0.817 99 P CB 0.016 31.570 31.700 -0.242 0.000 0.785 100 H N -1.320 117.688 119.070 -0.104 0.000 2.547 100 H HA 0.182 4.737 4.556 -0.002 0.000 0.266 100 H C 1.742 176.882 175.328 -0.312 0.000 0.988 100 H CA 0.384 56.273 56.048 -0.266 0.000 1.147 100 H CB -0.008 29.514 29.762 -0.400 0.000 1.365 100 H HN 0.123 nan 8.280 nan 0.000 0.589 101 R N 0.357 120.629 120.500 -0.380 0.000 2.241 101 R HA -0.074 4.265 4.340 -0.002 0.000 0.224 101 R C 0.217 176.030 176.300 -0.811 0.000 1.101 101 R CA 0.776 56.494 56.100 -0.636 0.000 0.995 101 R CB 0.040 29.794 30.300 -0.910 0.000 0.870 101 R HN 0.221 nan 8.270 nan 0.000 0.463 102 F N -1.982 117.915 119.950 -0.088 0.000 2.735 102 F HA 0.312 4.838 4.527 -0.002 0.000 0.304 102 F C 1.530 177.259 175.800 -0.118 0.000 1.119 102 F CA -0.448 57.498 58.000 -0.090 0.000 1.280 102 F CB 0.628 39.573 39.000 -0.092 0.000 0.994 102 F HN -0.142 nan 8.300 nan 0.000 0.520 103 G N -0.242 108.517 108.800 -0.067 0.000 3.371 103 G HA2 0.124 4.083 3.960 -0.002 0.000 0.248 103 G HA3 0.124 4.083 3.960 -0.002 0.000 0.248 103 G C 0.177 175.024 174.900 -0.088 0.000 1.161 103 G CA -0.217 44.813 45.100 -0.116 0.000 0.796 103 G HN 0.183 nan 8.290 nan 0.000 0.539 104 E N -0.171 120.012 120.200 -0.029 0.000 2.404 104 E HA 0.423 4.772 4.350 -0.002 0.000 0.261 104 E C 1.466 178.073 176.600 0.012 0.000 1.074 104 E CA 0.347 56.748 56.400 0.001 0.000 0.917 104 E CB 1.012 30.722 29.700 0.016 0.000 0.965 104 E HN 0.041 nan 8.360 nan 0.000 0.433 105 A N 3.157 125.996 122.820 0.031 0.000 2.015 105 A HA -0.208 4.111 4.320 -0.002 0.000 0.219 105 A C 1.762 179.359 177.584 0.021 0.000 1.163 105 A CA 1.651 53.708 52.037 0.032 0.000 0.646 105 A CB -0.460 18.569 19.000 0.048 0.000 0.806 105 A HN 0.651 nan 8.150 nan 0.000 0.448 106 R N -0.649 119.865 120.500 0.022 0.000 2.310 106 R HA 0.246 4.585 4.340 -0.002 0.000 0.202 106 R C 0.986 177.297 176.300 0.019 0.000 0.933 106 R CA 0.515 56.626 56.100 0.018 0.000 1.054 106 R CB -0.315 29.997 30.300 0.019 0.000 0.985 106 R HN 0.283 nan 8.270 nan 0.000 0.489 107 G N 0.321 109.134 108.800 0.022 0.000 2.532 107 G HA2 0.122 4.081 3.960 -0.002 0.000 0.291 107 G HA3 0.122 4.081 3.960 -0.002 0.000 0.291 107 G C -0.175 174.734 174.900 0.016 0.000 1.349 107 G CA -0.794 44.324 45.100 0.030 0.000 1.038 107 G HN 0.160 nan 8.290 nan 0.000 0.518 108 N N -0.807 117.900 118.700 0.012 0.000 2.241 108 N HA 0.207 4.946 4.740 -0.002 0.000 0.238 108 N C -0.172 175.327 175.510 -0.020 0.000 1.244 108 N CA -0.143 52.902 53.050 -0.008 0.000 0.880 108 N CB 1.102 39.580 38.487 -0.016 0.000 1.179 108 N HN 0.233 nan 8.380 nan 0.000 0.513 109 S N -0.069 115.626 115.700 -0.009 0.000 2.718 109 S HA 0.753 5.221 4.470 -0.002 0.000 0.300 109 S C 0.066 174.652 174.600 -0.024 0.000 1.117 109 S CA -0.650 57.534 58.200 -0.026 0.000 1.002 109 S CB 2.177 65.371 63.200 -0.009 0.000 1.092 109 S HN 0.193 nan 8.310 nan 0.000 0.542 110 A N 2.566 125.363 122.820 -0.039 0.000 3.297 110 A HA 0.465 4.784 4.320 -0.002 0.000 0.304 110 A C -2.803 174.744 177.584 -0.061 0.000 0.963 110 A CA -1.400 50.617 52.037 -0.034 0.000 0.935 110 A CB -0.026 18.964 19.000 -0.017 0.000 1.093 110 A HN 0.487 nan 8.150 nan 0.000 0.480 111 P HA 0.089 nan 4.420 nan 0.000 0.265 111 P C -0.174 177.052 177.300 -0.124 0.000 1.193 111 P CA 0.437 63.415 63.100 -0.204 0.000 0.765 111 P CB 0.865 32.285 31.700 -0.468 0.000 0.823 112 L N 4.068 125.235 121.223 -0.093 0.000 2.380 112 L HA 0.246 4.584 4.340 -0.002 0.000 0.273 112 L C 1.100 178.029 176.870 0.098 0.000 1.138 112 L CA -0.616 54.222 54.840 -0.003 0.000 0.832 112 L CB 0.178 42.192 42.059 -0.074 0.000 1.124 112 L HN 0.286 nan 8.230 nan 0.000 0.454 113 I N 4.754 125.434 120.570 0.184 0.000 2.396 113 I HA 0.179 4.347 4.170 -0.002 0.000 0.289 113 I C -0.016 176.240 176.117 0.232 0.000 1.056 113 I CA 0.024 61.480 61.300 0.261 0.000 1.365 113 I CB 0.634 38.803 38.000 0.282 0.000 1.407 113 I HN 0.455 nan 8.210 nan 0.000 0.509 114 I N 4.777 125.477 120.570 0.217 0.000 3.191 114 I HA 0.725 4.894 4.170 -0.002 0.000 0.313 114 I C -0.686 175.512 176.117 0.135 0.000 1.193 114 I CA -0.712 60.672 61.300 0.140 0.000 0.968 114 I CB 2.120 40.146 38.000 0.044 0.000 1.262 114 I HN 0.448 nan 8.210 nan 0.000 0.456 115 R N 0.197 120.757 120.500 0.100 0.000 2.844 115 R HA 0.422 4.761 4.340 -0.002 0.000 0.264 115 R C -1.132 175.224 176.300 0.095 0.000 1.077 115 R CA -0.931 55.207 56.100 0.063 0.000 0.953 115 R CB 1.522 31.868 30.300 0.076 0.000 1.272 115 R HN 0.806 nan 8.270 nan 0.000 0.447 116 E N 0.522 120.781 120.200 0.099 0.000 2.199 116 E HA -0.162 4.187 4.350 -0.002 0.000 0.208 116 E C -2.418 174.352 176.600 0.283 0.000 1.310 116 E CA 0.477 57.013 56.400 0.227 0.000 0.709 116 E CB -1.150 28.700 29.700 0.249 0.000 1.127 116 E HN 0.262 nan 8.360 nan 0.000 0.354 117 P HA 0.228 nan 4.420 nan 0.000 0.272 117 P C -0.277 177.025 177.300 0.003 0.000 1.223 117 P CA 0.003 63.201 63.100 0.163 0.000 0.784 117 P CB 0.499 32.368 31.700 0.281 0.000 0.923 118 F N -0.356 119.367 119.950 -0.380 0.000 2.741 118 F HA 0.721 5.246 4.527 -0.002 0.000 0.313 118 F C -1.623 173.881 175.800 -0.494 0.000 1.153 118 F CA -1.378 55.914 58.000 -1.180 0.000 0.931 118 F CB 0.780 39.356 39.000 -0.705 0.000 1.335 118 F HN 0.074 nan 8.300 nan 0.000 0.460 119 I N 1.533 121.887 120.570 -0.360 0.000 2.730 119 I HA 0.826 4.995 4.170 -0.002 0.000 0.298 119 I C -0.842 175.324 176.117 0.082 0.000 1.089 119 I CA -1.116 60.023 61.300 -0.267 0.000 1.041 119 I CB 2.155 39.609 38.000 -0.909 0.000 1.235 119 I HN 1.025 nan 8.210 nan 0.000 0.423 120 A N 4.061 127.052 122.820 0.285 0.000 2.486 120 A HA 0.809 5.128 4.320 -0.002 0.000 0.300 120 A C -1.403 176.488 177.584 0.512 0.000 1.048 120 A CA -0.433 51.891 52.037 0.478 0.000 0.696 120 A CB 1.482 20.881 19.000 0.666 0.000 1.278 120 A HN 0.737 nan 8.150 nan 0.000 0.405 121 c N 0.887 119.730 118.600 0.405 0.000 2.493 121 c HA 0.900 5.469 4.570 -0.002 0.000 0.326 121 c C 1.190 175.324 174.090 0.074 0.000 1.200 121 c CA 0.003 56.516 56.329 0.307 0.000 1.739 121 c CB 1.271 43.936 42.510 0.260 0.000 2.300 121 c HN 1.181 nan 8.230 nan 0.000 0.500 122 G N 1.622 110.367 108.800 -0.092 0.000 2.702 122 G HA2 0.553 4.512 3.960 -0.002 0.000 0.254 122 G HA3 0.553 4.512 3.960 -0.002 0.000 0.254 122 G C -1.478 173.300 174.900 -0.203 0.000 1.380 122 G CA -0.463 44.342 45.100 -0.491 0.000 1.042 122 G HN 0.483 nan 8.290 nan 0.000 0.557 123 P HA 0.021 nan 4.420 nan 0.000 0.221 123 P C 0.698 177.978 177.300 -0.034 0.000 1.150 123 P CA 1.080 64.147 63.100 -0.057 0.000 0.800 123 P CB 0.386 32.071 31.700 -0.025 0.000 0.787 124 K N -0.936 119.436 120.400 -0.046 0.000 2.402 124 K HA 0.252 4.570 4.320 -0.002 0.000 0.203 124 K C 0.746 177.358 176.600 0.020 0.000 1.077 124 K CA 0.134 56.417 56.287 -0.006 0.000 1.051 124 K CB 1.672 34.170 32.500 -0.003 0.000 0.907 124 K HN 0.274 nan 8.250 nan 0.000 0.554 125 E N -0.149 120.075 120.200 0.040 0.000 2.388 125 E HA 0.244 4.593 4.350 -0.002 0.000 0.280 125 E C -1.424 175.263 176.600 0.145 0.000 1.019 125 E CA -0.518 55.929 56.400 0.078 0.000 0.806 125 E CB 1.884 31.633 29.700 0.080 0.000 1.246 125 E HN -0.049 nan 8.360 nan 0.000 0.443 126 c N 2.029 120.700 118.600 0.119 0.000 2.454 126 c HA 0.636 5.205 4.570 -0.002 0.000 0.336 126 c C -0.447 173.653 174.090 0.017 0.000 1.189 126 c CA -0.623 55.790 56.329 0.140 0.000 1.877 126 c CB 0.971 43.537 42.510 0.093 0.000 2.348 126 c HN 0.537 nan 8.230 nan 0.000 0.508 127 K N 0.727 121.092 120.400 -0.059 0.000 2.316 127 K HA 0.378 4.697 4.320 -0.002 0.000 0.251 127 K C -0.897 175.433 176.600 -0.449 0.000 0.934 127 K CA -0.389 55.650 56.287 -0.413 0.000 0.802 127 K CB 1.614 33.565 32.500 -0.916 0.000 1.171 127 K HN 0.846 nan 8.250 nan 0.000 0.426 128 H N 3.733 122.426 119.070 -0.629 0.000 2.623 128 H HA 0.275 4.830 4.556 -0.002 0.000 0.299 128 H C -1.123 173.787 175.328 -0.697 0.000 1.052 128 H CA -0.740 55.004 56.048 -0.506 0.000 1.231 128 H CB 0.363 29.946 29.762 -0.299 0.000 1.389 128 H HN 0.343 nan 8.280 nan 0.000 0.469 129 F N 2.993 122.601 119.950 -0.570 0.000 2.403 129 F HA 0.651 5.177 4.527 -0.003 0.000 0.326 129 F C 0.369 175.801 175.800 -0.614 0.000 1.081 129 F CA -0.039 57.512 58.000 -0.749 0.000 1.041 129 F CB 1.829 39.981 39.000 -1.413 0.000 1.234 129 F HN 0.646 nan 8.300 nan 0.000 0.503 130 A N 1.043 123.749 122.820 -0.190 0.000 2.540 130 A HA 0.695 5.014 4.320 -0.002 0.000 0.291 130 A C -2.367 175.217 177.584 -0.001 0.000 1.083 130 A CA -0.670 51.323 52.037 -0.073 0.000 0.650 130 A CB 0.927 19.843 19.000 -0.140 0.000 1.292 130 A HN 0.463 nan 8.150 nan 0.000 0.435 131 L N 1.574 122.825 121.223 0.047 0.000 2.283 131 L HA 0.543 4.881 4.340 -0.002 0.000 0.281 131 L C 0.853 177.719 176.870 -0.006 0.000 1.033 131 L CA 0.225 55.091 54.840 0.044 0.000 0.848 131 L CB 0.630 42.746 42.059 0.095 0.000 1.226 131 L HN 0.833 nan 8.230 nan 0.000 0.429 132 T N 1.023 115.558 114.554 -0.032 0.000 2.904 132 T HA 0.138 4.487 4.350 -0.002 0.000 0.290 132 T C 0.951 175.673 174.700 0.038 0.000 1.018 132 T CA 0.098 62.195 62.100 -0.005 0.000 1.075 132 T CB 0.399 69.202 68.868 -0.108 0.000 0.986 132 T HN 0.652 nan 8.240 nan 0.000 0.523 133 H N 2.158 121.349 119.070 0.201 0.000 2.526 133 H HA 0.221 4.776 4.556 -0.002 0.000 0.274 133 H C -0.437 175.091 175.328 0.334 0.000 0.999 133 H CA 0.117 56.319 56.048 0.256 0.000 1.157 133 H CB -0.216 29.684 29.762 0.231 0.000 1.407 133 H HN 0.734 nan 8.280 nan 0.000 0.568 134 Y N -0.457 119.992 120.300 0.248 0.000 3.380 134 Y HA -0.248 4.301 4.550 -0.002 0.000 0.211 134 Y C -0.599 175.409 175.900 0.181 0.000 1.394 134 Y CA 0.147 58.380 58.100 0.222 0.000 1.479 134 Y CB -1.579 36.966 38.460 0.142 0.000 1.483 134 Y HN 0.331 nan 8.280 nan 0.000 0.566 135 A N 0.069 123.096 122.820 0.345 0.000 2.594 135 A HA 0.994 5.312 4.320 -0.002 0.000 0.295 135 A C -0.928 176.819 177.584 0.272 0.000 1.071 135 A CA -0.198 52.051 52.037 0.353 0.000 0.685 135 A CB 1.188 20.440 19.000 0.419 0.000 1.285 135 A HN 1.278 nan 8.150 nan 0.000 0.405 136 A N 0.450 123.418 122.820 0.247 0.000 2.354 136 A HA 0.806 5.125 4.320 -0.002 0.000 0.321 136 A C -0.515 177.172 177.584 0.171 0.000 1.125 136 A CA -0.561 51.569 52.037 0.155 0.000 0.799 136 A CB 1.398 20.457 19.000 0.098 0.000 1.293 136 A HN 0.902 nan 8.150 nan 0.000 0.452 137 Q N 1.629 121.453 119.800 0.041 0.000 2.333 137 Q HA 0.459 4.798 4.340 -0.002 0.000 0.265 137 Q C -2.627 173.339 176.000 -0.057 0.000 0.989 137 Q CA -2.179 53.587 55.803 -0.061 0.000 0.842 137 Q CB 2.014 30.463 28.738 -0.481 0.000 1.262 137 Q HN 0.544 nan 8.270 nan 0.000 0.451 138 P HA 0.387 nan 4.420 nan 0.000 0.277 138 P C -0.529 176.816 177.300 0.075 0.000 1.240 138 P CA 0.128 63.276 63.100 0.080 0.000 0.798 138 P CB 1.574 33.300 31.700 0.044 0.000 0.979 139 G N -0.410 108.398 108.800 0.014 0.000 2.489 139 G HA2 0.476 4.435 3.960 -0.002 0.000 0.305 139 G HA3 0.476 4.435 3.960 -0.002 0.000 0.305 139 G C -0.392 174.198 174.900 -0.517 0.000 1.311 139 G CA -0.134 44.878 45.100 -0.146 0.000 0.813 139 G HN 0.475 nan 8.290 nan 0.000 0.480 140 G N -1.421 107.040 108.800 -0.566 0.000 3.651 140 G HA2 0.401 4.359 3.960 -0.002 0.000 0.279 140 G HA3 0.401 4.359 3.960 -0.002 0.000 0.279 140 G C -0.335 174.131 174.900 -0.725 0.000 1.024 140 G CA 0.132 44.802 45.100 -0.716 0.000 0.813 140 G HN 0.317 nan 8.290 nan 0.000 0.518 141 Y N 0.235 120.451 120.300 -0.140 0.000 2.736 141 Y HA 0.343 4.892 4.550 -0.002 0.000 0.293 141 Y C 1.079 177.090 175.900 0.186 0.000 1.062 141 Y CA -1.679 56.440 58.100 0.032 0.000 1.247 141 Y CB -0.012 38.505 38.460 0.094 0.000 1.200 141 Y HN 0.154 nan 8.280 nan 0.000 0.552 142 Y N -0.495 119.906 120.300 0.169 0.000 2.293 142 Y HA -0.151 4.397 4.550 -0.002 0.000 0.291 142 Y C 1.368 177.327 175.900 0.100 0.000 1.137 142 Y CA 0.119 58.316 58.100 0.162 0.000 1.202 142 Y CB -0.509 38.059 38.460 0.179 0.000 0.990 142 Y HN 0.239 nan 8.280 nan 0.000 0.537 143 N N 0.070 118.909 118.700 0.231 0.000 2.475 143 N HA 0.190 4.929 4.740 -0.002 0.000 0.267 143 N C 1.003 176.568 175.510 0.092 0.000 1.169 143 N CA 1.097 54.225 53.050 0.129 0.000 0.947 143 N CB 0.393 38.937 38.487 0.096 0.000 1.061 143 N HN 0.527 nan 8.380 nan 0.000 0.466 144 G N 2.158 110.972 108.800 0.022 0.000 2.195 144 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.224 144 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.224 144 G C 0.751 175.528 174.900 -0.205 0.000 0.990 144 G CA 0.443 45.525 45.100 -0.029 0.000 0.639 144 G HN 0.707 nan 8.290 nan 0.000 0.514 145 T N -2.025 112.375 114.554 -0.257 0.000 3.148 145 T HA 0.261 4.610 4.350 -0.002 0.000 0.253 145 T C 1.581 176.008 174.700 -0.455 0.000 1.134 145 T CA 1.146 62.848 62.100 -0.663 0.000 1.051 145 T CB 0.199 68.973 68.868 -0.157 0.000 0.959 145 T HN 0.385 nan 8.240 nan 0.000 0.525 146 R N 1.349 121.671 120.500 -0.296 0.000 2.393 146 R HA 0.200 4.538 4.340 -0.002 0.000 0.244 146 R C 0.450 176.653 176.300 -0.161 0.000 0.920 146 R CA -0.185 55.689 56.100 -0.376 0.000 1.076 146 R CB 0.316 30.322 30.300 -0.489 0.000 1.119 146 R HN 0.745 nan 8.270 nan 0.000 0.524 147 E N -0.568 119.598 120.200 -0.056 0.000 2.248 147 E HA 0.074 4.423 4.350 -0.002 0.000 0.272 147 E C -0.509 176.201 176.600 0.184 0.000 1.008 147 E CA -0.688 55.739 56.400 0.045 0.000 0.856 147 E CB 1.329 31.047 29.700 0.030 0.000 1.120 147 E HN -0.048 nan 8.360 nan 0.000 0.397 148 D N 1.999 122.451 120.400 0.086 0.000 2.103 148 D HA -0.029 4.610 4.640 -0.002 0.000 0.199 148 D C 0.166 176.474 176.300 0.014 0.000 0.978 148 D CA 1.189 55.230 54.000 0.070 0.000 0.829 148 D CB 0.184 40.978 40.800 -0.010 0.000 0.981 148 D HN 0.382 nan 8.370 nan 0.000 0.464 149 R N 0.412 120.834 120.500 -0.130 0.000 2.686 149 R HA 0.456 4.794 4.340 -0.002 0.000 0.283 149 R C -0.712 175.520 176.300 -0.113 0.000 0.978 149 R CA -0.709 55.178 56.100 -0.354 0.000 0.897 149 R CB 1.941 31.570 30.300 -1.118 0.000 1.192 149 R HN 0.099 nan 8.270 nan 0.000 0.457 150 N N -0.689 118.055 118.700 0.073 0.000 3.339 150 N HA 0.080 4.819 4.740 -0.002 0.000 0.275 150 N C -0.816 174.838 175.510 0.240 0.000 1.514 150 N CA -1.009 52.122 53.050 0.134 0.000 0.879 150 N CB 0.675 39.256 38.487 0.156 0.000 1.557 150 N HN 0.329 nan 8.380 nan 0.000 0.524 151 K N -0.677 119.829 120.400 0.176 0.000 2.487 151 K HA 0.236 4.554 4.320 -0.002 0.000 0.192 151 K C 0.240 176.939 176.600 0.164 0.000 1.027 151 K CA 0.291 56.674 56.287 0.160 0.000 1.054 151 K CB -0.047 32.509 32.500 0.094 0.000 0.824 151 K HN 0.268 nan 8.250 nan 0.000 0.510 152 L N 0.326 121.671 121.223 0.203 0.000 2.642 152 L HA 0.142 4.480 4.340 -0.002 0.000 0.233 152 L C 0.365 177.515 176.870 0.467 0.000 1.077 152 L CA 0.624 55.615 54.840 0.251 0.000 0.879 152 L CB 0.090 42.240 42.059 0.151 0.000 1.151 152 L HN -0.033 nan 8.230 nan 0.000 0.495 153 R N 0.031 120.731 120.500 0.334 0.000 2.570 153 R HA 0.202 4.540 4.340 -0.002 0.000 0.277 153 R C -0.739 175.734 176.300 0.289 0.000 1.039 153 R CA 0.200 56.462 56.100 0.271 0.000 1.065 153 R CB 0.229 30.604 30.300 0.125 0.000 0.964 153 R HN 0.121 nan 8.270 nan 0.000 0.428 154 H N 0.347 119.515 119.070 0.162 0.000 2.851 154 H HA 0.256 4.811 4.556 -0.002 0.000 0.372 154 H C -1.038 174.305 175.328 0.024 0.000 1.158 154 H CA -0.855 55.278 56.048 0.141 0.000 1.159 154 H CB 1.479 31.399 29.762 0.265 0.000 1.757 154 H HN 0.294 nan 8.280 nan 0.000 0.546 155 L N 3.846 125.143 121.223 0.123 0.000 2.319 155 L HA 0.399 4.738 4.340 -0.002 0.000 0.280 155 L C -0.851 176.064 176.870 0.075 0.000 1.099 155 L CA -0.134 54.779 54.840 0.121 0.000 0.828 155 L CB -0.489 41.670 42.059 0.168 0.000 1.150 155 L HN 0.593 nan 8.230 nan 0.000 0.442 156 I N 2.182 122.719 120.570 -0.054 0.000 3.002 156 I HA 0.969 5.137 4.170 -0.002 0.000 0.310 156 I C -0.390 175.610 176.117 -0.196 0.000 1.087 156 I CA -0.377 60.750 61.300 -0.288 0.000 1.017 156 I CB 2.166 39.739 38.000 -0.711 0.000 1.226 156 I HN 0.620 nan 8.210 nan 0.000 0.443 157 S N 1.789 117.284 115.700 -0.341 0.000 2.625 157 S HA 0.947 5.416 4.470 -0.002 0.000 0.271 157 S C -0.818 173.507 174.600 -0.458 0.000 1.161 157 S CA -0.257 57.614 58.200 -0.548 0.000 0.820 157 S CB 1.461 64.087 63.200 -0.957 0.000 1.137 157 S HN 1.778 nan 8.310 nan 0.000 0.470 158 V N -1.516 118.122 119.914 -0.461 0.000 3.130 158 V HA 0.705 4.824 4.120 -0.002 0.000 0.310 158 V C -0.401 175.517 176.094 -0.294 0.000 1.158 158 V CA -1.281 60.831 62.300 -0.312 0.000 1.029 158 V CB 1.481 33.169 31.823 -0.225 0.000 1.057 158 V HN 1.261 nan 8.190 nan 0.000 0.436 159 K N 1.588 121.868 120.400 -0.201 0.000 2.401 159 K HA 0.317 4.636 4.320 -0.002 0.000 0.278 159 K C -0.355 176.189 176.600 -0.092 0.000 1.018 159 K CA -0.521 55.680 56.287 -0.144 0.000 0.981 159 K CB 0.919 33.363 32.500 -0.094 0.000 0.933 159 K HN 0.760 nan 8.250 nan 0.000 0.477 160 L N 4.633 125.813 121.223 -0.071 0.000 2.499 160 L HA 0.129 4.468 4.340 -0.002 0.000 0.273 160 L C 1.060 177.918 176.870 -0.020 0.000 1.195 160 L CA 2.177 56.992 54.840 -0.041 0.000 0.882 160 L CB 0.323 42.349 42.059 -0.054 0.000 1.133 160 L HN 1.016 nan 8.230 nan 0.000 0.483 161 G N 2.631 111.428 108.800 -0.005 0.000 2.232 161 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.226 161 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.226 161 G C 0.337 175.239 174.900 0.003 0.000 0.996 161 G CA -0.068 45.034 45.100 0.003 0.000 0.626 161 G HN 0.554 nan 8.290 nan 0.000 0.509 162 K N 0.731 121.126 120.400 -0.009 0.000 2.098 162 K HA 0.587 4.906 4.320 -0.002 0.000 0.261 162 K C 0.411 177.003 176.600 -0.013 0.000 0.987 162 K CA -0.813 55.456 56.287 -0.030 0.000 0.916 162 K CB 1.309 33.772 32.500 -0.063 0.000 1.039 162 K HN 0.130 nan 8.250 nan 0.000 0.455 163 I N 3.815 124.366 120.570 -0.031 0.000 2.416 163 I HA 0.117 4.286 4.170 -0.002 0.000 0.288 163 I C -1.972 174.102 176.117 -0.072 0.000 1.051 163 I CA -2.819 58.474 61.300 -0.013 0.000 1.375 163 I CB 0.501 38.495 38.000 -0.010 0.000 1.407 163 I HN 0.118 nan 8.210 nan 0.000 0.516 164 P HA 0.089 nan 4.420 nan 0.000 0.249 164 P C 0.016 177.222 177.300 -0.156 0.000 1.737 164 P CA -0.066 62.926 63.100 -0.179 0.000 1.128 164 P CB -0.365 31.172 31.700 -0.272 0.000 1.942 165 T N -2.547 111.930 114.554 -0.127 0.000 2.884 165 T HA 0.236 4.585 4.350 -0.002 0.000 0.277 165 T C 1.402 176.057 174.700 -0.075 0.000 0.976 165 T CA -0.700 61.341 62.100 -0.100 0.000 0.956 165 T CB 0.297 69.111 68.868 -0.090 0.000 1.113 165 T HN -0.108 nan 8.240 nan 0.000 0.554 166 V N 1.056 120.952 119.914 -0.030 0.000 2.282 166 V HA -0.176 3.943 4.120 -0.002 0.000 0.249 166 V C 2.714 178.823 176.094 0.025 0.000 1.057 166 V CA 2.240 64.556 62.300 0.027 0.000 1.032 166 V CB -0.931 30.904 31.823 0.020 0.000 0.645 166 V HN 0.911 nan 8.190 nan 0.000 0.447 167 E N -0.566 119.621 120.200 -0.022 0.000 2.140 167 E HA -0.075 4.274 4.350 -0.002 0.000 0.191 167 E C 2.014 178.583 176.600 -0.052 0.000 0.973 167 E CA 0.771 57.151 56.400 -0.033 0.000 0.829 167 E CB -0.156 29.517 29.700 -0.045 0.000 0.781 167 E HN 0.677 nan 8.360 nan 0.000 0.466 168 N N 0.509 119.163 118.700 -0.075 0.000 2.309 168 N HA -0.039 4.700 4.740 -0.002 0.000 0.182 168 N C 0.264 175.699 175.510 -0.125 0.000 1.018 168 N CA 0.051 53.042 53.050 -0.098 0.000 0.876 168 N CB 0.252 38.674 38.487 -0.109 0.000 0.972 168 N HN -0.075 nan 8.380 nan 0.000 0.434 169 S N 0.618 116.234 115.700 -0.139 0.000 2.614 169 S HA 0.239 4.707 4.470 -0.002 0.000 0.265 169 S C -0.045 174.452 174.600 -0.171 0.000 1.303 169 S CA -0.231 57.834 58.200 -0.224 0.000 1.000 169 S CB 1.165 64.162 63.200 -0.340 0.000 0.935 169 S HN 0.051 nan 8.310 nan 0.000 0.551 170 I N 1.765 122.154 120.570 -0.302 0.000 2.441 170 I HA 0.381 4.550 4.170 -0.002 0.000 0.295 170 I C -0.931 174.909 176.117 -0.463 0.000 0.994 170 I CA -0.704 60.399 61.300 -0.329 0.000 1.144 170 I CB 0.983 38.630 38.000 -0.589 0.000 1.314 170 I HN 0.435 nan 8.210 nan 0.000 0.445 171 F N 4.764 124.469 119.950 -0.408 0.000 2.391 171 F HA 0.358 4.884 4.527 -0.002 0.000 0.359 171 F C 1.653 177.276 175.800 -0.295 0.000 1.122 171 F CA -0.340 57.489 58.000 -0.285 0.000 1.120 171 F CB 0.630 39.513 39.000 -0.196 0.000 1.142 171 F HN 0.424 nan 8.300 nan 0.000 0.483 172 H N 3.481 122.570 119.070 0.032 0.000 2.355 172 H HA 0.209 4.763 4.556 -0.002 0.000 0.303 172 H C 0.468 175.872 175.328 0.127 0.000 1.061 172 H CA 1.433 57.436 56.048 -0.075 0.000 1.368 172 H CB 0.410 30.011 29.762 -0.270 0.000 1.412 172 H HN 0.580 nan 8.280 nan 0.000 0.523 173 M N -1.988 117.802 119.600 0.316 0.000 2.918 173 M HA 0.550 5.029 4.480 -0.002 0.000 0.272 173 M C -1.635 174.633 176.300 -0.054 0.000 1.082 173 M CA -0.911 54.540 55.300 0.251 0.000 0.799 173 M CB 1.981 34.752 32.600 0.285 0.000 1.659 173 M HN -0.096 nan 8.290 nan 0.000 0.533 174 A N 1.553 124.158 122.820 -0.359 0.000 2.488 174 A HA 0.766 5.085 4.320 -0.002 0.000 0.249 174 A C 0.087 177.464 177.584 -0.346 0.000 1.083 174 A CA 0.434 52.035 52.037 -0.727 0.000 0.768 174 A CB -0.435 18.311 19.000 -0.423 0.000 1.017 174 A HN 1.996 nan 8.150 nan 0.000 0.496 175 A N 2.649 125.295 122.820 -0.290 0.000 2.560 175 A HA 0.528 4.847 4.320 -0.002 0.000 0.300 175 A C -0.300 177.239 177.584 -0.075 0.000 1.062 175 A CA -0.236 51.655 52.037 -0.243 0.000 0.767 175 A CB 0.237 19.168 19.000 -0.114 0.000 1.288 175 A HN 1.556 nan 8.150 nan 0.000 0.396 176 W N 1.440 122.745 121.300 0.008 0.000 2.846 176 W HA 0.565 5.224 4.660 -0.001 0.000 0.391 176 W C -0.026 176.516 176.519 0.039 0.000 1.011 176 W CA 0.214 57.569 57.345 0.017 0.000 1.832 176 W CB 0.230 29.703 29.460 0.021 0.000 1.151 176 W HN 0.839 nan 8.180 nan 0.000 0.582 177 S N 0.428 116.222 115.700 0.157 0.000 2.543 177 S HA 0.732 5.200 4.470 -0.002 0.000 0.271 177 S C -0.539 174.073 174.600 0.020 0.000 1.148 177 S CA -0.024 58.274 58.200 0.163 0.000 0.914 177 S CB 1.482 64.811 63.200 0.215 0.000 1.096 177 S HN 0.304 nan 8.310 nan 0.000 0.471 178 G N 1.122 109.948 108.800 0.042 0.000 2.727 178 G HA2 0.810 4.769 3.960 -0.002 0.000 0.289 178 G HA3 0.810 4.769 3.960 -0.002 0.000 0.289 178 G C -1.157 173.645 174.900 -0.163 0.000 1.418 178 G CA -0.356 44.750 45.100 0.010 0.000 0.818 178 G HN 1.053 nan 8.290 nan 0.000 0.486 179 S N -2.144 113.454 115.700 -0.171 0.000 2.627 179 S HA 0.876 5.345 4.470 -0.002 0.000 0.268 179 S C -1.256 173.244 174.600 -0.166 0.000 1.130 179 S CA 0.516 58.467 58.200 -0.415 0.000 0.819 179 S CB 1.233 64.230 63.200 -0.338 0.000 1.100 179 S HN 2.443 nan 8.310 nan 0.000 0.465 180 A N 0.425 123.141 122.820 -0.174 0.000 2.586 180 A HA 0.843 5.162 4.320 -0.002 0.000 0.291 180 A C -0.964 176.644 177.584 0.040 0.000 1.062 180 A CA -0.120 51.807 52.037 -0.184 0.000 0.666 180 A CB 0.404 18.952 19.000 -0.753 0.000 1.281 180 A HN 2.350 nan 8.150 nan 0.000 0.421 181 c N -0.327 118.357 118.600 0.139 0.000 3.275 181 c HA 0.781 5.350 4.570 -0.002 0.000 0.345 181 c C -1.006 173.053 174.090 -0.051 0.000 1.257 181 c CA -0.728 55.691 56.329 0.149 0.000 1.203 181 c CB 0.768 43.320 42.510 0.070 0.000 1.492 181 c HN 1.264 nan 8.230 nan 0.000 0.484 182 H N 1.162 119.969 119.070 -0.438 0.000 2.469 182 H HA 0.457 5.011 4.556 -0.003 0.000 0.342 182 H C -0.415 174.732 175.328 -0.301 0.000 1.115 182 H CA 0.348 55.948 56.048 -0.746 0.000 1.204 182 H CB 2.208 31.140 29.762 -1.383 0.000 1.492 182 H HN 0.954 nan 8.280 nan 0.000 0.499 183 D N 1.996 122.126 120.400 -0.450 0.000 2.398 183 D HA 0.163 4.802 4.640 -0.002 0.000 0.210 183 D C 1.400 177.715 176.300 0.027 0.000 1.094 183 D CA 0.542 54.477 54.000 -0.108 0.000 0.839 183 D CB 0.691 41.520 40.800 0.050 0.000 0.963 183 D HN 0.878 nan 8.370 nan 0.000 0.506 184 G N 0.688 109.410 108.800 -0.130 0.000 2.376 184 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.208 184 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.208 184 G C 1.423 176.289 174.900 -0.057 0.000 1.032 184 G CA 0.048 45.175 45.100 0.045 0.000 0.641 184 G HN 0.344 nan 8.290 nan 0.000 0.503 185 R N 0.100 120.445 120.500 -0.258 0.000 2.257 185 R HA 0.492 4.831 4.340 -0.002 0.000 0.195 185 R C 0.540 176.649 176.300 -0.318 0.000 0.921 185 R CA 1.031 56.979 56.100 -0.253 0.000 1.069 185 R CB 0.638 30.752 30.300 -0.311 0.000 1.115 185 R HN 0.354 nan 8.270 nan 0.000 0.571 186 E N -1.099 118.726 120.200 -0.624 0.000 2.416 186 E HA 0.175 4.523 4.350 -0.002 0.000 0.280 186 E C -1.918 174.242 176.600 -0.734 0.000 1.055 186 E CA -0.745 55.299 56.400 -0.593 0.000 0.825 186 E CB 0.549 29.806 29.700 -0.737 0.000 1.312 186 E HN -0.037 nan 8.360 nan 0.000 0.452 187 W N 1.141 122.208 121.300 -0.389 0.000 2.316 187 W HA 0.540 5.199 4.660 -0.002 0.000 0.321 187 W C -0.072 176.104 176.519 -0.573 0.000 1.203 187 W CA -0.222 56.871 57.345 -0.419 0.000 1.214 187 W CB 1.873 31.038 29.460 -0.492 0.000 1.169 187 W HN 0.186 nan 8.180 nan 0.000 0.561 188 T N 3.286 117.712 114.554 -0.213 0.000 2.792 188 T HA 0.391 4.740 4.350 -0.002 0.000 0.280 188 T C -1.303 173.218 174.700 -0.298 0.000 0.990 188 T CA -0.522 61.523 62.100 -0.092 0.000 0.960 188 T CB 0.337 69.234 68.868 0.049 0.000 0.939 188 T HN 0.054 nan 8.240 nan 0.000 0.439 189 Y N 2.155 122.488 120.300 0.054 0.000 2.393 189 Y HA 0.687 5.236 4.550 -0.002 0.000 0.341 189 Y C -0.040 175.844 175.900 -0.027 0.000 0.988 189 Y CA -1.289 56.779 58.100 -0.054 0.000 1.078 189 Y CB 1.133 39.534 38.460 -0.099 0.000 1.203 189 Y HN 0.467 nan 8.280 nan 0.000 0.453 190 I N 2.252 122.868 120.570 0.077 0.000 2.466 190 I HA 0.694 4.862 4.170 -0.002 0.000 0.289 190 I C -0.008 176.113 176.117 0.007 0.000 1.026 190 I CA -0.292 61.020 61.300 0.020 0.000 1.078 190 I CB 2.102 40.071 38.000 -0.051 0.000 1.249 190 I HN 0.773 nan 8.210 nan 0.000 0.429 191 G N 5.303 114.098 108.800 -0.009 0.000 2.687 191 G HA2 0.628 4.587 3.960 -0.002 0.000 0.301 191 G HA3 0.628 4.587 3.960 -0.002 0.000 0.301 191 G C -1.381 173.405 174.900 -0.190 0.000 1.416 191 G CA -0.487 44.569 45.100 -0.074 0.000 1.005 191 G HN 0.295 nan 8.290 nan 0.000 0.509 192 V N 3.225 122.927 119.914 -0.354 0.000 2.394 192 V HA 0.600 4.718 4.120 -0.002 0.000 0.282 192 V C -0.352 175.066 176.094 -1.128 0.000 1.031 192 V CA -0.533 61.401 62.300 -0.611 0.000 0.881 192 V CB 1.108 32.526 31.823 -0.675 0.000 0.982 192 V HN 0.966 nan 8.190 nan 0.000 0.451 193 D N 2.676 122.555 120.400 -0.869 0.000 2.867 193 D HA 0.777 5.416 4.640 -0.002 0.000 0.308 193 D C 0.039 176.203 176.300 -0.227 0.000 1.202 193 D CA 0.017 53.464 54.000 -0.922 0.000 1.035 193 D CB 1.576 42.103 40.800 -0.455 0.000 1.427 193 D HN 1.185 nan 8.370 nan 0.000 0.570 194 G N -0.698 108.183 108.800 0.135 0.000 2.541 194 G HA2 0.136 4.095 3.960 -0.002 0.000 0.686 194 G HA3 0.136 4.095 3.960 -0.002 0.000 0.686 194 G C -2.938 172.177 174.900 0.358 0.000 1.286 194 G CA -0.496 44.723 45.100 0.198 0.000 0.894 194 G HN 0.661 nan 8.290 nan 0.000 0.575 195 P HA 0.267 nan 4.420 nan 0.000 0.272 195 P C 0.161 177.556 177.300 0.158 0.000 1.223 195 P CA 0.020 63.211 63.100 0.151 0.000 0.784 195 P CB 0.758 32.506 31.700 0.081 0.000 0.923 196 D N 1.015 121.451 120.400 0.060 0.000 2.116 196 D HA -0.162 4.477 4.640 -0.002 0.000 0.193 196 D C 1.909 178.232 176.300 0.039 0.000 0.998 196 D CA 2.190 56.196 54.000 0.009 0.000 0.836 196 D CB -0.678 40.078 40.800 -0.075 0.000 0.951 196 D HN 0.479 nan 8.370 nan 0.000 0.449 197 S N -0.991 114.725 115.700 0.027 0.000 2.515 197 S HA -0.082 4.387 4.470 -0.002 0.000 0.231 197 S C 0.784 175.401 174.600 0.029 0.000 0.987 197 S CA 0.320 58.531 58.200 0.018 0.000 0.936 197 S CB 0.048 63.253 63.200 0.009 0.000 0.766 197 S HN 0.087 nan 8.310 nan 0.000 0.528 198 N N 0.423 119.157 118.700 0.058 0.000 2.884 198 N HA 0.492 5.231 4.740 -0.002 0.000 0.211 198 N C -0.663 174.899 175.510 0.088 0.000 1.442 198 N CA 0.225 53.306 53.050 0.051 0.000 0.757 198 N CB 0.775 39.274 38.487 0.020 0.000 1.461 198 N HN 0.374 nan 8.380 nan 0.000 0.557 199 A N 0.649 123.546 122.820 0.129 0.000 2.239 199 A HA 0.830 5.148 4.320 -0.002 0.000 0.303 199 A C -0.882 176.747 177.584 0.076 0.000 1.114 199 A CA -0.376 51.757 52.037 0.159 0.000 0.871 199 A CB 0.655 19.855 19.000 0.335 0.000 1.201 199 A HN 0.456 nan 8.150 nan 0.000 0.506 200 L N 0.138 121.359 121.223 -0.004 0.000 2.505 200 L HA 0.449 4.788 4.340 -0.002 0.000 0.266 200 L C -1.269 175.567 176.870 -0.058 0.000 0.954 200 L CA -0.292 54.554 54.840 0.009 0.000 0.852 200 L CB 1.666 43.739 42.059 0.023 0.000 1.282 200 L HN 0.574 nan 8.230 nan 0.000 0.403 201 I N 4.547 125.126 120.570 0.016 0.000 2.452 201 I HA 0.218 4.387 4.170 -0.002 0.000 0.287 201 I C 0.083 176.208 176.117 0.014 0.000 1.079 201 I CA -0.093 61.203 61.300 -0.007 0.000 1.387 201 I CB 0.783 38.814 38.000 0.052 0.000 1.404 201 I HN 0.620 nan 8.210 nan 0.000 0.522 202 K N 7.067 127.468 120.400 0.001 0.000 2.270 202 K HA 0.682 5.000 4.320 -0.002 0.000 0.255 202 K C -0.862 175.795 176.600 0.094 0.000 0.936 202 K CA -0.644 55.680 56.287 0.063 0.000 0.809 202 K CB 2.557 35.099 32.500 0.071 0.000 1.131 202 K HN 0.407 nan 8.250 nan 0.000 0.427 203 I N 2.277 122.921 120.570 0.124 0.000 2.465 203 I HA 0.327 4.496 4.170 -0.002 0.000 0.291 203 I C -0.558 175.658 176.117 0.165 0.000 1.014 203 I CA -0.729 60.640 61.300 0.115 0.000 1.093 203 I CB 1.871 39.905 38.000 0.056 0.000 1.267 203 I HN 0.412 nan 8.210 nan 0.000 0.431 204 K N 5.315 125.818 120.400 0.173 0.000 2.324 204 K HA 0.408 4.727 4.320 -0.002 0.000 0.253 204 K C -1.919 174.839 176.600 0.263 0.000 0.932 204 K CA -0.651 55.712 56.287 0.127 0.000 0.799 204 K CB 1.874 34.368 32.500 -0.010 0.000 1.154 204 K HN 0.484 nan 8.250 nan 0.000 0.425 205 Y N 3.986 124.326 120.300 0.067 0.000 2.388 205 Y HA 0.343 4.891 4.550 -0.003 0.000 0.328 205 Y C 0.466 176.440 175.900 0.122 0.000 0.963 205 Y CA 0.610 58.754 58.100 0.073 0.000 1.240 205 Y CB 0.978 39.460 38.460 0.037 0.000 1.118 205 Y HN 1.009 nan 8.280 nan 0.000 0.484 206 G N 4.799 113.608 108.800 0.015 0.000 2.565 206 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.295 206 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.295 206 G C 0.926 175.914 174.900 0.147 0.000 1.165 206 G CA 0.646 45.812 45.100 0.110 0.000 0.977 206 G HN 0.506 nan 8.290 nan 0.000 0.546 207 E N 1.349 121.579 120.200 0.050 0.000 2.299 207 E HA 0.336 4.685 4.350 -0.002 0.000 0.193 207 E C 1.565 178.090 176.600 -0.125 0.000 0.998 207 E CA 0.897 57.284 56.400 -0.022 0.000 0.851 207 E CB -0.031 29.677 29.700 0.013 0.000 0.795 207 E HN 0.926 nan 8.360 nan 0.000 0.492 208 A N 1.087 123.875 122.820 -0.054 0.000 2.289 208 A HA 0.354 4.672 4.320 -0.002 0.000 0.298 208 A C -0.921 176.601 177.584 -0.103 0.000 1.208 208 A CA -0.404 51.614 52.037 -0.032 0.000 0.845 208 A CB -0.087 18.963 19.000 0.083 0.000 1.125 208 A HN -0.031 nan 8.150 nan 0.000 0.517 209 Y N 1.874 122.247 120.300 0.122 0.000 2.465 209 Y HA 0.225 4.774 4.550 -0.001 0.000 0.331 209 Y C 1.774 177.732 175.900 0.096 0.000 1.102 209 Y CA 1.065 59.230 58.100 0.108 0.000 1.358 209 Y CB 0.867 39.375 38.460 0.081 0.000 1.213 209 Y HN 0.797 nan 8.280 nan 0.000 0.525 210 T N -2.572 112.095 114.554 0.188 0.000 2.964 210 T HA 0.251 4.600 4.350 -0.002 0.000 0.250 210 T C -0.140 174.614 174.700 0.089 0.000 0.982 210 T CA 0.083 62.255 62.100 0.121 0.000 0.959 210 T CB 0.553 69.474 68.868 0.088 0.000 1.141 210 T HN 0.468 nan 8.240 nan 0.000 0.494 211 D N 0.501 120.959 120.400 0.096 0.000 2.694 211 D HA 0.506 5.145 4.640 -0.002 0.000 0.260 211 D C -1.302 175.040 176.300 0.069 0.000 1.250 211 D CA -0.065 53.972 54.000 0.063 0.000 0.763 211 D CB 2.089 42.904 40.800 0.025 0.000 1.311 211 D HN 0.331 nan 8.370 nan 0.000 0.420 212 T N -1.856 112.726 114.554 0.047 0.000 2.865 212 T HA 0.717 5.065 4.350 -0.002 0.000 0.294 212 T C -1.490 173.232 174.700 0.036 0.000 1.119 212 T CA -0.679 61.450 62.100 0.048 0.000 1.007 212 T CB 1.667 70.567 68.868 0.053 0.000 1.225 212 T HN 0.348 nan 8.240 nan 0.000 0.515 213 Y N 0.084 120.307 120.300 -0.128 0.000 2.470 213 Y HA 0.535 5.083 4.550 -0.002 0.000 0.341 213 Y C -0.508 175.339 175.900 -0.089 0.000 1.021 213 Y CA -0.764 57.225 58.100 -0.184 0.000 1.025 213 Y CB 1.683 40.090 38.460 -0.089 0.000 1.266 213 Y HN 0.955 nan 8.280 nan 0.000 0.448 214 H N 1.356 120.247 119.070 -0.298 0.000 2.488 214 H HA 0.352 4.906 4.556 -0.002 0.000 0.347 214 H C -0.276 174.996 175.328 -0.093 0.000 1.174 214 H CA -0.808 55.145 56.048 -0.157 0.000 1.307 214 H CB 1.434 31.100 29.762 -0.160 0.000 1.517 214 H HN 0.535 nan 8.280 nan 0.000 0.554 215 S N 1.671 117.442 115.700 0.118 0.000 2.481 215 S HA -0.049 4.420 4.470 -0.002 0.000 0.282 215 S C 0.450 175.081 174.600 0.051 0.000 1.243 215 S CA -0.372 57.846 58.200 0.030 0.000 1.078 215 S CB -0.291 62.916 63.200 0.012 0.000 0.916 215 S HN 0.652 nan 8.310 nan 0.000 0.495 216 Y N 3.156 123.480 120.300 0.040 0.000 2.457 216 Y HA 0.635 5.183 4.550 -0.002 0.000 0.263 216 Y C 1.126 177.057 175.900 0.050 0.000 1.164 216 Y CA 0.059 58.182 58.100 0.037 0.000 1.274 216 Y CB -0.122 38.373 38.460 0.058 0.000 1.097 216 Y HN 0.620 nan 8.280 nan 0.000 0.523 217 A N 0.125 122.861 122.820 -0.140 0.000 2.671 217 A HA 0.226 4.545 4.320 -0.002 0.000 0.265 217 A C 0.437 177.981 177.584 -0.067 0.000 1.148 217 A CA -0.191 51.806 52.037 -0.067 0.000 0.977 217 A CB -0.691 18.230 19.000 -0.132 0.000 1.242 217 A HN 0.434 nan 8.150 nan 0.000 0.591 218 N N 0.465 119.126 118.700 -0.065 0.000 2.710 218 N HA -0.201 4.538 4.740 -0.002 0.000 0.249 218 N C -0.448 175.044 175.510 -0.029 0.000 1.059 218 N CA 1.078 54.110 53.050 -0.030 0.000 0.720 218 N CB -0.837 37.646 38.487 -0.007 0.000 0.983 218 N HN 0.432 nan 8.380 nan 0.000 0.544 219 N N 0.702 119.370 118.700 -0.054 0.000 2.707 219 N HA 0.314 5.052 4.740 -0.002 0.000 0.249 219 N C -0.859 174.629 175.510 -0.037 0.000 1.299 219 N CA -0.469 52.557 53.050 -0.040 0.000 0.769 219 N CB 0.187 38.649 38.487 -0.041 0.000 1.236 219 N HN 0.272 nan 8.380 nan 0.000 0.524 220 I N 0.863 121.438 120.570 0.009 0.000 7.179 220 I HA -0.328 3.841 4.170 -0.002 0.000 0.126 220 I C -0.068 176.121 176.117 0.120 0.000 1.827 220 I CA 0.014 61.360 61.300 0.076 0.000 2.067 220 I CB -0.748 37.233 38.000 -0.032 0.000 3.592 220 I HN 0.362 nan 8.210 nan 0.000 0.178 221 L N 6.019 127.316 121.223 0.122 0.000 2.559 221 L HA 0.262 4.601 4.340 -0.002 0.000 0.282 221 L C 0.835 177.806 176.870 0.168 0.000 1.232 221 L CA 0.998 55.870 54.840 0.053 0.000 0.885 221 L CB 0.222 42.311 42.059 0.049 0.000 1.131 221 L HN 0.574 nan 8.230 nan 0.000 0.498 222 R N 2.191 122.746 120.500 0.093 0.000 2.733 222 R HA 0.703 5.042 4.340 -0.002 0.000 0.272 222 R C -1.100 175.213 176.300 0.021 0.000 1.029 222 R CA -0.731 55.447 56.100 0.130 0.000 0.888 222 R CB 1.335 31.755 30.300 0.199 0.000 1.251 222 R HN 0.549 nan 8.270 nan 0.000 0.464 223 T N -1.480 113.078 114.554 0.006 0.000 2.591 223 T HA 0.183 4.532 4.350 -0.002 0.000 0.274 223 T C 0.469 175.130 174.700 -0.066 0.000 0.945 223 T CA -0.416 61.642 62.100 -0.070 0.000 1.087 223 T CB 1.627 70.430 68.868 -0.107 0.000 1.416 223 T HN 0.647 nan 8.240 nan 0.000 0.514 224 Q N 0.138 119.859 119.800 -0.130 0.000 2.061 224 Q HA -0.091 4.248 4.340 -0.002 0.000 0.204 224 Q C -0.171 175.760 176.000 -0.115 0.000 0.984 224 Q CA 1.656 57.378 55.803 -0.136 0.000 0.846 224 Q CB -0.017 28.606 28.738 -0.192 0.000 0.902 224 Q HN 0.606 nan 8.270 nan 0.000 0.421 225 E N -0.424 119.663 120.200 -0.188 0.000 2.694 225 E HA -0.148 4.201 4.350 -0.002 0.000 0.272 225 E C -0.690 175.672 176.600 -0.396 0.000 1.040 225 E CA 1.154 57.467 56.400 -0.145 0.000 0.809 225 E CB -2.185 27.637 29.700 0.202 0.000 1.389 225 E HN 0.473 nan 8.360 nan 0.000 0.413 226 S N -2.652 112.583 115.700 -0.775 0.000 2.643 226 S HA 0.783 5.251 4.470 -0.002 0.000 0.270 226 S C -0.178 173.968 174.600 -0.757 0.000 1.166 226 S CA -0.665 57.086 58.200 -0.748 0.000 0.815 226 S CB 1.766 64.927 63.200 -0.065 0.000 1.139 226 S HN 0.684 nan 8.310 nan 0.000 0.472 227 A N 0.600 123.279 122.820 -0.236 0.000 2.540 227 A HA 0.469 4.788 4.320 -0.002 0.000 0.239 227 A C 0.982 178.539 177.584 -0.045 0.000 1.061 227 A CA -0.030 51.998 52.037 -0.014 0.000 0.758 227 A CB -1.430 17.720 19.000 0.251 0.000 0.991 227 A HN 1.644 nan 8.150 nan 0.000 0.502 228 c N 1.541 120.116 118.600 -0.042 0.000 2.480 228 c HA 0.684 5.253 4.570 -0.002 0.000 0.344 228 c C 0.245 174.364 174.090 0.048 0.000 1.380 228 c CA -1.174 55.146 56.329 -0.016 0.000 2.386 228 c CB -0.265 42.221 42.510 -0.040 0.000 2.210 228 c HN 0.844 nan 8.230 nan 0.000 0.640 229 N N -0.966 117.767 118.700 0.056 0.000 2.480 229 N HA 0.515 5.254 4.740 -0.002 0.000 0.289 229 N C -1.485 174.183 175.510 0.262 0.000 1.073 229 N CA -0.213 52.895 53.050 0.097 0.000 0.885 229 N CB 1.269 39.595 38.487 -0.269 0.000 1.421 229 N HN 0.794 nan 8.380 nan 0.000 0.503 230 c N 2.190 120.987 118.600 0.328 0.000 2.382 230 c HA 0.669 5.238 4.570 -0.002 0.000 0.327 230 c C 0.029 174.208 174.090 0.148 0.000 1.250 230 c CA -0.917 55.531 56.329 0.198 0.000 1.707 230 c CB -0.239 42.280 42.510 0.016 0.000 2.272 230 c HN 0.724 nan 8.230 nan 0.000 0.506 231 I N 2.021 122.599 120.570 0.012 0.000 2.548 231 I HA 0.560 4.729 4.170 -0.002 0.000 0.287 231 I C 0.731 176.559 176.117 -0.482 0.000 1.103 231 I CA 0.536 61.639 61.300 -0.330 0.000 1.049 231 I CB 1.182 39.067 38.000 -0.192 0.000 1.232 231 I HN 0.962 nan 8.210 nan 0.000 0.429 232 G N 4.528 112.776 108.800 -0.919 0.000 2.203 232 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.263 232 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.263 232 G C 1.047 175.303 174.900 -1.073 0.000 1.012 232 G CA 0.472 45.121 45.100 -0.751 0.000 0.749 232 G HN 2.031 nan 8.290 nan 0.000 0.512 233 G N -1.480 106.662 108.800 -1.096 0.000 2.194 233 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.236 233 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.236 233 G C -0.084 174.340 174.900 -0.793 0.000 0.987 233 G CA 0.513 44.672 45.100 -1.568 0.000 0.635 233 G HN 0.868 nan 8.290 nan 0.000 0.520 234 D N 0.874 120.972 120.400 -0.503 0.000 2.317 234 D HA 0.516 5.155 4.640 -0.002 0.000 0.234 234 D C 0.199 176.350 176.300 -0.248 0.000 1.112 234 D CA 0.032 53.813 54.000 -0.366 0.000 0.840 234 D CB 1.148 41.795 40.800 -0.254 0.000 1.078 234 D HN 0.227 nan 8.370 nan 0.000 0.486 235 c N 3.358 121.773 118.600 -0.309 0.000 2.295 235 c HA 0.381 4.950 4.570 -0.002 0.000 0.331 235 c C -0.177 173.740 174.090 -0.287 0.000 1.280 235 c CA -0.876 55.354 56.329 -0.165 0.000 1.746 235 c CB -0.962 41.476 42.510 -0.119 0.000 2.328 235 c HN 0.458 nan 8.230 nan 0.000 0.521 236 Y N 2.578 122.850 120.300 -0.048 0.000 2.342 236 Y HA 0.703 5.251 4.550 -0.003 0.000 0.334 236 Y C 0.004 175.902 175.900 -0.003 0.000 1.067 236 Y CA -0.766 57.323 58.100 -0.019 0.000 1.128 236 Y CB 1.081 39.520 38.460 -0.034 0.000 1.200 236 Y HN 0.544 nan 8.280 nan 0.000 0.464 237 L N 4.922 126.224 121.223 0.132 0.000 2.470 237 L HA 0.495 4.834 4.340 -0.002 0.000 0.268 237 L C -1.170 175.583 176.870 -0.196 0.000 0.964 237 L CA -0.812 54.010 54.840 -0.029 0.000 0.839 237 L CB 1.759 43.743 42.059 -0.124 0.000 1.276 237 L HN 0.688 nan 8.230 nan 0.000 0.403 238 M N 6.563 125.924 119.600 -0.398 0.000 2.249 238 M HA 0.559 5.038 4.480 -0.002 0.000 0.351 238 M C -1.062 174.939 176.300 -0.498 0.000 1.180 238 M CA -0.354 54.384 55.300 -0.936 0.000 1.127 238 M CB 0.922 33.010 32.600 -0.854 0.000 1.546 238 M HN 0.719 nan 8.290 nan 0.000 0.461 239 I N 0.710 121.000 120.570 -0.467 0.000 3.074 239 I HA 0.807 4.975 4.170 -0.002 0.000 0.310 239 I C -0.884 175.153 176.117 -0.133 0.000 1.153 239 I CA -0.582 60.583 61.300 -0.226 0.000 0.993 239 I CB 2.541 40.449 38.000 -0.152 0.000 1.237 239 I HN 0.670 nan 8.210 nan 0.000 0.443 240 T N 0.620 115.146 114.554 -0.046 0.000 2.731 240 T HA 0.530 4.879 4.350 -0.002 0.000 0.300 240 T C -2.202 172.439 174.700 -0.099 0.000 1.283 240 T CA -0.211 61.886 62.100 -0.005 0.000 1.005 240 T CB 1.863 70.692 68.868 -0.064 0.000 1.420 240 T HN 0.962 nan 8.240 nan 0.000 0.503 241 D N -1.007 119.268 120.400 -0.208 0.000 2.745 241 D HA 0.583 5.221 4.640 -0.002 0.000 0.221 241 D C -0.228 175.929 176.300 -0.238 0.000 1.237 241 D CA 1.222 55.011 54.000 -0.352 0.000 0.781 241 D CB 1.483 41.729 40.800 -0.924 0.000 1.575 241 D HN 1.129 nan 8.370 nan 0.000 0.482 242 G N 0.784 109.492 108.800 -0.154 0.000 2.373 242 G HA2 0.230 4.189 3.960 -0.002 0.000 0.634 242 G HA3 0.230 4.189 3.960 -0.002 0.000 0.634 242 G C -0.839 174.025 174.900 -0.060 0.000 1.267 242 G CA -0.164 44.886 45.100 -0.083 0.000 1.008 242 G HN 0.722 nan 8.290 nan 0.000 0.497 243 S N 0.044 115.731 115.700 -0.022 0.000 2.516 243 S HA 0.502 4.971 4.470 -0.002 0.000 0.282 243 S C 1.630 176.254 174.600 0.040 0.000 1.286 243 S CA 0.908 59.114 58.200 0.011 0.000 1.066 243 S CB 0.804 64.032 63.200 0.046 0.000 0.884 243 S HN 2.081 nan 8.310 nan 0.000 0.491 244 A N 4.067 126.925 122.820 0.063 0.000 2.168 244 A HA 0.074 4.393 4.320 -0.002 0.000 0.215 244 A C 1.788 179.498 177.584 0.210 0.000 1.152 244 A CA 1.221 53.355 52.037 0.161 0.000 0.716 244 A CB -0.239 18.808 19.000 0.079 0.000 0.794 244 A HN 0.816 nan 8.150 nan 0.000 0.465 245 S N -1.790 113.968 115.700 0.096 0.000 2.540 245 S HA 0.412 4.881 4.470 -0.002 0.000 0.222 245 S C 1.133 175.708 174.600 -0.040 0.000 1.008 245 S CA 0.163 58.342 58.200 -0.036 0.000 0.939 245 S CB 0.621 63.799 63.200 -0.038 0.000 0.865 245 S HN 0.658 nan 8.310 nan 0.000 0.499 246 G N 1.710 110.578 108.800 0.113 0.000 3.244 246 G HA2 0.607 4.565 3.960 -0.002 0.000 0.197 246 G HA3 0.607 4.565 3.960 -0.002 0.000 0.197 246 G C -0.682 174.417 174.900 0.332 0.000 1.531 246 G CA -0.722 44.492 45.100 0.189 0.000 0.747 246 G HN 0.277 nan 8.290 nan 0.000 0.763 247 I N 1.543 122.242 120.570 0.215 0.000 2.385 247 I HA 0.453 4.622 4.170 -0.002 0.000 0.294 247 I C -0.688 175.450 176.117 0.036 0.000 0.988 247 I CA -0.349 61.055 61.300 0.173 0.000 1.265 247 I CB 2.057 40.136 38.000 0.132 0.000 1.388 247 I HN 0.074 nan 8.210 nan 0.000 0.480 248 S N 5.477 121.134 115.700 -0.072 0.000 2.652 248 S HA 0.325 4.794 4.470 -0.002 0.000 0.252 248 S C -0.564 174.014 174.600 -0.036 0.000 1.219 248 S CA -0.978 57.133 58.200 -0.149 0.000 1.151 248 S CB 0.694 63.643 63.200 -0.419 0.000 1.080 248 S HN 0.457 nan 8.310 nan 0.000 0.481 249 K N 2.154 122.600 120.400 0.077 0.000 2.285 249 K HA 0.333 4.652 4.320 -0.002 0.000 0.286 249 K C 0.620 177.307 176.600 0.145 0.000 1.072 249 K CA -0.501 55.855 56.287 0.115 0.000 0.913 249 K CB 0.356 32.947 32.500 0.152 0.000 1.067 249 K HN 0.791 nan 8.250 nan 0.000 0.479 250 C N 2.095 121.434 119.300 0.065 0.000 2.470 250 C HA 0.622 5.081 4.460 -0.002 0.000 0.350 250 C C 0.114 175.066 174.990 -0.063 0.000 1.341 250 C CA -0.833 58.193 59.018 0.013 0.000 2.440 250 C CB 0.190 27.894 27.740 -0.060 0.000 2.295 250 C HN 0.871 nan 8.230 nan 0.000 0.645 251 R N -0.774 119.610 120.500 -0.193 0.000 2.764 251 R HA 0.676 5.014 4.340 -0.002 0.000 0.270 251 R C -1.754 174.320 176.300 -0.377 0.000 1.014 251 R CA -0.336 55.592 56.100 -0.287 0.000 0.904 251 R CB 1.459 31.442 30.300 -0.527 0.000 1.236 251 R HN 0.715 nan 8.270 nan 0.000 0.466 252 F N 1.427 121.253 119.950 -0.206 0.000 2.495 252 F HA 0.523 5.048 4.527 -0.002 0.000 0.327 252 F C -0.352 175.331 175.800 -0.196 0.000 1.103 252 F CA -0.635 57.281 58.000 -0.139 0.000 0.949 252 F CB 1.381 40.362 39.000 -0.031 0.000 1.142 252 F HN 0.020 nan 8.300 nan 0.000 0.457 253 L N 3.140 124.303 121.223 -0.100 0.000 2.325 253 L HA 0.500 4.838 4.340 -0.002 0.000 0.278 253 L C -0.342 176.420 176.870 -0.180 0.000 1.023 253 L CA -0.923 53.794 54.840 -0.205 0.000 0.811 253 L CB 1.852 43.702 42.059 -0.347 0.000 1.249 253 L HN 0.508 nan 8.230 nan 0.000 0.431 254 K N 4.087 124.332 120.400 -0.258 0.000 2.293 254 K HA 0.593 4.912 4.320 -0.002 0.000 0.267 254 K C -1.214 175.172 176.600 -0.357 0.000 1.010 254 K CA -0.393 55.600 56.287 -0.489 0.000 0.875 254 K CB 0.849 33.077 32.500 -0.452 0.000 1.106 254 K HN 0.506 nan 8.250 nan 0.000 0.450 255 I N 4.138 124.488 120.570 -0.366 0.000 2.433 255 I HA 0.416 4.585 4.170 -0.002 0.000 0.292 255 I C -0.331 175.605 176.117 -0.302 0.000 1.001 255 I CA -0.873 60.265 61.300 -0.269 0.000 1.119 255 I CB 1.899 39.775 38.000 -0.206 0.000 1.289 255 I HN 0.501 nan 8.210 nan 0.000 0.438 256 R N 5.463 125.787 120.500 -0.293 0.000 2.532 256 R HA 0.315 4.654 4.340 -0.002 0.000 0.297 256 R C -0.513 175.552 176.300 -0.392 0.000 0.984 256 R CA -0.355 55.538 56.100 -0.345 0.000 0.884 256 R CB 1.130 31.241 30.300 -0.315 0.000 1.182 256 R HN 0.715 nan 8.270 nan 0.000 0.442 257 E N 2.633 122.479 120.200 -0.590 0.000 2.328 257 E HA -0.272 4.077 4.350 -0.002 0.000 0.233 257 E C 0.452 176.465 176.600 -0.979 0.000 1.219 257 E CA 0.854 56.556 56.400 -1.164 0.000 0.717 257 E CB -1.092 28.279 29.700 -0.548 0.000 1.210 257 E HN 1.161 nan 8.360 nan 0.000 0.381 258 G N -0.087 108.323 108.800 -0.650 0.000 2.179 258 G HA2 -0.367 3.591 3.960 -0.002 0.000 0.260 258 G HA3 -0.367 3.591 3.960 -0.002 0.000 0.260 258 G C 0.175 174.993 174.900 -0.136 0.000 0.977 258 G CA 0.559 45.531 45.100 -0.213 0.000 0.641 258 G HN 0.297 nan 8.290 nan 0.000 0.533 259 R N -0.395 119.999 120.500 -0.177 0.000 2.494 259 R HA 0.584 4.923 4.340 -0.002 0.000 0.305 259 R C 0.286 176.513 176.300 -0.123 0.000 0.959 259 R CA -1.010 55.023 56.100 -0.112 0.000 0.864 259 R CB 1.399 31.642 30.300 -0.095 0.000 1.159 259 R HN 0.231 nan 8.270 nan 0.000 0.446 260 I N 5.194 125.711 120.570 -0.088 0.000 2.581 260 I HA -0.029 4.140 4.170 -0.002 0.000 0.285 260 I C 1.537 177.606 176.117 -0.080 0.000 1.129 260 I CA 0.529 61.770 61.300 -0.097 0.000 1.397 260 I CB 0.356 38.324 38.000 -0.054 0.000 1.399 260 I HN 0.688 nan 8.210 nan 0.000 0.537 261 I N 2.731 123.235 120.570 -0.112 0.000 4.018 261 I HA 0.400 4.569 4.170 -0.002 0.000 0.337 261 I C 0.408 176.487 176.117 -0.064 0.000 1.327 261 I CA -0.089 61.159 61.300 -0.087 0.000 1.100 261 I CB 0.151 38.082 38.000 -0.115 0.000 1.025 261 I HN 0.474 nan 8.210 nan 0.000 0.396 262 K N 1.386 121.746 120.400 -0.068 0.000 2.598 262 K HA 0.416 4.734 4.320 -0.002 0.000 0.271 262 K C -1.594 174.996 176.600 -0.016 0.000 0.947 262 K CA -0.453 55.824 56.287 -0.018 0.000 0.854 262 K CB 2.181 34.673 32.500 -0.013 0.000 1.401 262 K HN 0.127 nan 8.250 nan 0.000 0.415 263 E N 3.352 123.586 120.200 0.057 0.000 2.191 263 E HA 0.382 4.730 4.350 -0.002 0.000 0.263 263 E C -0.887 175.789 176.600 0.128 0.000 0.881 263 E CA -0.601 55.820 56.400 0.035 0.000 0.757 263 E CB 1.920 31.697 29.700 0.129 0.000 1.147 263 E HN 0.344 nan 8.360 nan 0.000 0.414 264 I N 3.385 123.980 120.570 0.043 0.000 2.339 264 I HA 0.276 4.445 4.170 -0.002 0.000 0.290 264 I C -0.821 175.315 176.117 0.032 0.000 0.994 264 I CA -0.690 60.695 61.300 0.142 0.000 1.191 264 I CB 0.663 38.756 38.000 0.154 0.000 1.343 264 I HN 0.398 nan 8.210 nan 0.000 0.458 265 F N 7.178 127.163 119.950 0.059 0.000 2.334 265 F HA 0.429 4.955 4.527 -0.002 0.000 0.367 265 F C -1.880 173.962 175.800 0.069 0.000 1.115 265 F CA -2.240 55.788 58.000 0.047 0.000 1.116 265 F CB 0.350 39.358 39.000 0.013 0.000 1.230 265 F HN 0.246 nan 8.300 nan 0.000 0.484 266 P HA 0.222 nan 4.420 nan 0.000 0.271 266 P C -0.195 177.189 177.300 0.140 0.000 1.244 266 P CA -0.229 62.968 63.100 0.162 0.000 0.793 266 P CB 0.735 32.548 31.700 0.188 0.000 0.984 267 T N -0.894 113.723 114.554 0.104 0.000 2.916 267 T HA 0.634 4.983 4.350 -0.002 0.000 0.292 267 T C 0.108 174.826 174.700 0.030 0.000 1.064 267 T CA 0.564 62.705 62.100 0.069 0.000 1.011 267 T CB 1.178 70.087 68.868 0.068 0.000 1.152 267 T HN 0.763 nan 8.240 nan 0.000 0.510 268 G N 2.043 110.838 108.800 -0.008 0.000 2.662 268 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.236 268 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.236 268 G C -0.242 174.624 174.900 -0.056 0.000 1.212 268 G CA -0.290 44.767 45.100 -0.073 0.000 0.968 268 G HN 0.772 nan 8.290 nan 0.000 0.576 269 R N 1.530 121.978 120.500 -0.087 0.000 2.608 269 R HA 0.382 4.721 4.340 -0.002 0.000 0.277 269 R C 1.331 177.642 176.300 0.019 0.000 1.341 269 R CA 0.623 56.695 56.100 -0.046 0.000 1.199 269 R CB -0.080 30.168 30.300 -0.087 0.000 1.156 269 R HN 1.115 nan 8.270 nan 0.000 0.558 270 V N 1.135 121.075 119.914 0.043 0.000 3.483 270 V HA 0.085 4.204 4.120 -0.002 0.000 0.301 270 V C 1.671 177.819 176.094 0.090 0.000 1.389 270 V CA 0.193 62.539 62.300 0.077 0.000 1.101 270 V CB 0.306 32.180 31.823 0.084 0.000 0.971 270 V HN 0.601 nan 8.190 nan 0.000 0.434 271 E N 1.457 121.716 120.200 0.099 0.000 2.150 271 E HA -0.192 4.156 4.350 -0.002 0.000 0.193 271 E C 0.538 177.259 176.600 0.201 0.000 0.985 271 E CA 1.531 58.014 56.400 0.137 0.000 0.814 271 E CB -0.148 29.633 29.700 0.134 0.000 0.752 271 E HN 0.830 nan 8.360 nan 0.000 0.466 272 H N -0.358 118.774 119.070 0.104 0.000 3.139 272 H HA 0.245 4.800 4.556 -0.002 0.000 0.322 272 H C -1.658 173.708 175.328 0.064 0.000 1.345 272 H CA -0.207 55.895 56.048 0.091 0.000 1.637 272 H CB 1.100 30.931 29.762 0.115 0.000 1.959 272 H HN -0.106 nan 8.280 nan 0.000 0.586 273 T N 4.692 119.270 114.554 0.039 0.000 2.840 273 T HA 0.319 4.668 4.350 -0.002 0.000 0.287 273 T C -0.605 174.095 174.700 -0.001 0.000 0.991 273 T CA -0.929 61.214 62.100 0.072 0.000 0.964 273 T CB 1.507 70.418 68.868 0.071 0.000 0.954 273 T HN 0.436 nan 8.240 nan 0.000 0.438 274 E N 1.680 121.907 120.200 0.045 0.000 2.277 274 E HA 0.310 4.659 4.350 -0.002 0.000 0.266 274 E C -0.243 176.356 176.600 -0.002 0.000 0.901 274 E CA -0.891 55.517 56.400 0.012 0.000 0.782 274 E CB 1.579 31.318 29.700 0.065 0.000 1.228 274 E HN 0.701 nan 8.360 nan 0.000 0.424 275 E N 0.098 120.285 120.200 -0.022 0.000 2.149 275 E HA -0.215 4.134 4.350 -0.002 0.000 0.191 275 E C -0.632 175.948 176.600 -0.032 0.000 1.384 275 E CA 0.138 56.516 56.400 -0.037 0.000 0.698 275 E CB -1.456 28.205 29.700 -0.065 0.000 1.086 275 E HN 0.356 nan 8.360 nan 0.000 0.338 276 c N 0.976 119.559 118.600 -0.027 0.000 2.653 276 c HA 0.124 4.692 4.570 -0.002 0.000 0.421 276 c C 1.214 175.334 174.090 0.049 0.000 1.334 276 c CA -0.117 56.224 56.329 0.020 0.000 1.885 276 c CB 0.176 42.712 42.510 0.043 0.000 2.645 276 c HN 0.330 nan 8.230 nan 0.000 0.601 277 T N 3.439 118.060 114.554 0.113 0.000 2.753 277 T HA 0.385 4.734 4.350 -0.002 0.000 0.297 277 T C -0.152 174.701 174.700 0.255 0.000 0.981 277 T CA -0.254 61.958 62.100 0.186 0.000 0.956 277 T CB 0.174 69.194 68.868 0.254 0.000 0.936 277 T HN 0.786 nan 8.240 nan 0.000 0.463 278 c N 2.654 121.354 118.600 0.167 0.000 2.562 278 c HA 1.044 5.613 4.570 -0.002 0.000 0.332 278 c C 0.964 175.077 174.090 0.038 0.000 1.201 278 c CA -0.531 55.872 56.329 0.124 0.000 1.803 278 c CB 1.206 43.758 42.510 0.070 0.000 2.328 278 c HN 1.119 nan 8.230 nan 0.000 0.500 279 G N 0.042 108.833 108.800 -0.014 0.000 2.576 279 G HA2 0.602 4.561 3.960 -0.002 0.000 0.290 279 G HA3 0.602 4.561 3.960 -0.002 0.000 0.290 279 G C -1.666 173.104 174.900 -0.217 0.000 1.442 279 G CA -0.538 44.531 45.100 -0.051 0.000 0.792 279 G HN 0.421 nan 8.290 nan 0.000 0.491 280 F N 1.215 121.101 119.950 -0.107 0.000 2.438 280 F HA 0.483 5.009 4.527 -0.001 0.000 0.356 280 F C 1.489 176.897 175.800 -0.654 0.000 1.099 280 F CA 0.396 58.232 58.000 -0.273 0.000 1.185 280 F CB 1.943 40.859 39.000 -0.140 0.000 1.115 280 F HN 0.584 nan 8.300 nan 0.000 0.526 281 A N 2.318 124.832 122.820 -0.511 0.000 2.030 281 A HA 0.263 4.582 4.320 -0.002 0.000 0.215 281 A C 0.767 178.255 177.584 -0.159 0.000 1.164 281 A CA 1.092 52.800 52.037 -0.548 0.000 0.697 281 A CB -0.221 18.610 19.000 -0.283 0.000 0.827 281 A HN 0.711 nan 8.150 nan 0.000 0.457 282 S N -2.952 112.723 115.700 -0.041 0.000 2.683 282 S HA 0.240 4.709 4.470 -0.002 0.000 0.269 282 S C -0.101 174.506 174.600 0.012 0.000 1.165 282 S CA -0.347 57.846 58.200 -0.012 0.000 0.840 282 S CB 0.056 63.247 63.200 -0.015 0.000 1.169 282 S HN 0.025 nan 8.310 nan 0.000 0.490 283 N N 0.584 119.264 118.700 -0.033 0.000 2.520 283 N HA 0.009 4.748 4.740 -0.002 0.000 0.185 283 N C 1.064 176.582 175.510 0.014 0.000 1.068 283 N CA 0.963 53.986 53.050 -0.046 0.000 0.911 283 N CB -0.230 38.239 38.487 -0.030 0.000 0.961 283 N HN 0.676 nan 8.380 nan 0.000 0.446 284 K N -0.383 120.026 120.400 0.015 0.000 2.360 284 K HA 0.106 4.424 4.320 -0.002 0.000 0.196 284 K C -0.501 176.088 176.600 -0.017 0.000 1.049 284 K CA 0.429 56.718 56.287 0.003 0.000 1.049 284 K CB 0.624 33.119 32.500 -0.008 0.000 0.881 284 K HN -0.151 nan 8.250 nan 0.000 0.542 285 T N 0.866 115.417 114.554 -0.004 0.000 2.971 285 T HA 0.422 4.770 4.350 -0.002 0.000 0.304 285 T C -0.787 173.843 174.700 -0.116 0.000 1.038 285 T CA -0.592 61.462 62.100 -0.077 0.000 1.007 285 T CB 1.752 70.577 68.868 -0.072 0.000 1.055 285 T HN 0.006 nan 8.240 nan 0.000 0.451 286 I N 2.557 122.970 120.570 -0.263 0.000 2.437 286 I HA 0.461 4.630 4.170 -0.002 0.000 0.298 286 I C 0.218 176.193 176.117 -0.237 0.000 0.984 286 I CA -0.644 60.428 61.300 -0.379 0.000 1.214 286 I CB 1.614 39.268 38.000 -0.577 0.000 1.365 286 I HN 0.553 nan 8.210 nan 0.000 0.469 287 E N 4.296 124.437 120.200 -0.098 0.000 2.288 287 E HA 0.612 4.961 4.350 -0.002 0.000 0.268 287 E C -1.641 175.014 176.600 0.091 0.000 0.885 287 E CA -0.677 55.710 56.400 -0.022 0.000 0.767 287 E CB 2.444 32.313 29.700 0.282 0.000 1.220 287 E HN 0.501 nan 8.360 nan 0.000 0.427 288 c N 1.378 119.848 118.600 -0.216 0.000 2.888 288 c HA 0.829 5.398 4.570 -0.002 0.000 0.308 288 c C -0.486 173.340 174.090 -0.440 0.000 1.213 288 c CA -0.806 55.492 56.329 -0.052 0.000 1.461 288 c CB 1.135 43.684 42.510 0.066 0.000 1.934 288 c HN 0.796 nan 8.230 nan 0.000 0.474 289 A N 1.183 123.853 122.820 -0.249 0.000 2.318 289 A HA 0.834 5.153 4.320 -0.002 0.000 0.317 289 A C -0.348 177.230 177.584 -0.010 0.000 1.159 289 A CA -0.213 51.698 52.037 -0.210 0.000 0.799 289 A CB 0.333 19.183 19.000 -0.251 0.000 1.194 289 A HN 1.008 nan 8.150 nan 0.000 0.479 290 c N 0.732 119.346 118.600 0.023 0.000 2.967 290 c HA 0.846 5.415 4.570 -0.002 0.000 0.372 290 c C 0.283 174.396 174.090 0.039 0.000 1.455 290 c CA -0.814 55.538 56.329 0.039 0.000 1.638 290 c CB 1.516 44.061 42.510 0.059 0.000 2.096 290 c HN 0.961 nan 8.230 nan 0.000 0.466 291 R N 1.160 121.683 120.500 0.038 0.000 2.494 291 R HA 0.418 4.756 4.340 -0.002 0.000 0.305 291 R C -1.688 174.671 176.300 0.099 0.000 0.959 291 R CA -0.068 56.054 56.100 0.038 0.000 0.864 291 R CB 1.158 31.461 30.300 0.005 0.000 1.159 291 R HN 0.858 nan 8.270 nan 0.000 0.446 292 D N 3.140 123.579 120.400 0.065 0.000 2.373 292 D HA 0.075 4.714 4.640 -0.002 0.000 0.227 292 D C -0.131 176.076 176.300 -0.155 0.000 1.091 292 D CA -0.310 53.719 54.000 0.048 0.000 0.840 292 D CB 1.365 42.161 40.800 -0.007 0.000 1.060 292 D HN 0.628 nan 8.370 nan 0.000 0.502 293 N N 1.616 120.168 118.700 -0.247 0.000 2.461 293 N HA -0.017 4.722 4.740 -0.002 0.000 0.188 293 N C 0.480 175.691 175.510 -0.497 0.000 1.134 293 N CA 0.483 53.385 53.050 -0.246 0.000 0.878 293 N CB 0.457 38.959 38.487 0.025 0.000 0.972 293 N HN 0.219 nan 8.380 nan 0.000 0.456 294 S N -1.875 113.310 115.700 -0.858 0.000 2.727 294 S HA 0.172 4.641 4.470 -0.002 0.000 0.249 294 S C 0.596 174.706 174.600 -0.817 0.000 1.079 294 S CA -0.235 57.449 58.200 -0.861 0.000 0.912 294 S CB 0.058 62.518 63.200 -1.235 0.000 0.861 294 S HN 0.217 nan 8.310 nan 0.000 0.484 295 Y N 1.835 121.998 120.300 -0.228 0.000 2.498 295 Y HA 0.510 5.058 4.550 -0.002 0.000 0.259 295 Y C 1.025 176.846 175.900 -0.132 0.000 1.086 295 Y CA -0.214 57.799 58.100 -0.145 0.000 1.287 295 Y CB 0.424 38.816 38.460 -0.112 0.000 1.146 295 Y HN 0.216 nan 8.280 nan 0.000 0.523 296 T N -1.292 113.242 114.554 -0.033 0.000 2.853 296 T HA 0.650 4.998 4.350 -0.002 0.000 0.311 296 T C 0.051 174.692 174.700 -0.099 0.000 1.307 296 T CA -0.028 62.031 62.100 -0.068 0.000 1.019 296 T CB 1.410 70.251 68.868 -0.046 0.000 1.264 296 T HN -0.027 nan 8.240 nan 0.000 0.497 297 A N 2.324 125.059 122.820 -0.141 0.000 2.308 297 A HA 0.377 4.695 4.320 -0.002 0.000 0.217 297 A C 0.757 178.294 177.584 -0.079 0.000 1.216 297 A CA 0.137 52.107 52.037 -0.111 0.000 0.864 297 A CB -0.128 18.800 19.000 -0.120 0.000 0.902 297 A HN 0.663 nan 8.150 nan 0.000 0.499 298 K N 1.023 121.352 120.400 -0.118 0.000 2.326 298 K HA 0.271 4.590 4.320 -0.002 0.000 0.275 298 K C -0.282 176.318 176.600 0.001 0.000 1.018 298 K CA -0.189 56.081 56.287 -0.029 0.000 0.962 298 K CB 0.725 33.197 32.500 -0.048 0.000 0.953 298 K HN 0.288 nan 8.250 nan 0.000 0.475 299 R N 3.009 123.521 120.500 0.021 0.000 2.340 299 R HA 0.161 4.500 4.340 -0.002 0.000 0.300 299 R C -2.360 174.004 176.300 0.106 0.000 1.069 299 R CA -1.953 54.174 56.100 0.046 0.000 0.984 299 R CB 0.465 30.785 30.300 0.033 0.000 1.003 299 R HN 0.337 nan 8.270 nan 0.000 0.459 300 P HA -0.093 nan 4.420 nan 0.000 0.264 300 P C -1.113 176.332 177.300 0.241 0.000 1.193 300 P CA 0.506 63.704 63.100 0.163 0.000 0.763 300 P CB 0.273 32.052 31.700 0.133 0.000 0.810 301 F N 4.645 124.715 119.950 0.200 0.000 2.477 301 F HA 0.414 4.940 4.527 -0.002 0.000 0.335 301 F C -0.881 175.170 175.800 0.419 0.000 1.130 301 F CA -0.785 57.369 58.000 0.256 0.000 0.948 301 F CB 1.170 40.339 39.000 0.282 0.000 1.154 301 F HN -0.030 nan 8.300 nan 0.000 0.439 302 V N 6.106 125.984 119.914 -0.061 0.000 2.427 302 V HA 0.418 4.537 4.120 -0.002 0.000 0.286 302 V C -0.587 175.467 176.094 -0.068 0.000 1.034 302 V CA -0.861 61.486 62.300 0.080 0.000 0.893 302 V CB 1.653 33.500 31.823 0.040 0.000 0.982 302 V HN 0.605 nan 8.190 nan 0.000 0.452 303 K N 5.107 125.559 120.400 0.085 0.000 2.358 303 K HA 0.649 4.968 4.320 -0.002 0.000 0.260 303 K C -1.194 175.349 176.600 -0.095 0.000 0.956 303 K CA -0.523 55.728 56.287 -0.060 0.000 0.834 303 K CB 2.403 34.816 32.500 -0.145 0.000 1.102 303 K HN 0.538 nan 8.250 nan 0.000 0.431 304 L N 3.280 124.371 121.223 -0.219 0.000 2.349 304 L HA 0.365 4.703 4.340 -0.002 0.000 0.278 304 L C -0.913 175.809 176.870 -0.246 0.000 0.996 304 L CA -0.658 53.999 54.840 -0.305 0.000 0.825 304 L CB 1.288 43.008 42.059 -0.564 0.000 1.243 304 L HN 0.619 nan 8.230 nan 0.000 0.412 305 N N 4.065 122.667 118.700 -0.163 0.000 2.408 305 N HA 0.075 4.814 4.740 -0.002 0.000 0.257 305 N C 0.581 176.005 175.510 -0.143 0.000 1.064 305 N CA -0.099 52.880 53.050 -0.119 0.000 0.952 305 N CB 2.001 40.457 38.487 -0.052 0.000 1.093 305 N HN 0.590 nan 8.380 nan 0.000 0.490 306 V N 4.137 123.948 119.914 -0.173 0.000 2.809 306 V HA -0.117 4.002 4.120 -0.002 0.000 0.256 306 V C 1.893 177.982 176.094 -0.007 0.000 1.080 306 V CA 1.548 63.736 62.300 -0.187 0.000 1.102 306 V CB -0.219 31.490 31.823 -0.191 0.000 0.705 306 V HN 0.683 nan 8.190 nan 0.000 0.475 307 E N -0.110 120.088 120.200 -0.003 0.000 2.122 307 E HA -0.110 4.239 4.350 -0.002 0.000 0.190 307 E C 2.137 178.753 176.600 0.027 0.000 0.977 307 E CA 1.580 57.993 56.400 0.022 0.000 0.820 307 E CB -0.084 29.623 29.700 0.013 0.000 0.770 307 E HN 0.749 nan 8.360 nan 0.000 0.462 308 T N -1.877 112.688 114.554 0.017 0.000 3.044 308 T HA 0.010 4.359 4.350 -0.002 0.000 0.250 308 T C 0.209 174.932 174.700 0.038 0.000 1.081 308 T CA -0.027 62.087 62.100 0.024 0.000 1.040 308 T CB 0.148 69.027 68.868 0.018 0.000 0.962 308 T HN -0.127 nan 8.240 nan 0.000 0.506 309 D N 2.576 123.000 120.400 0.041 0.000 2.746 309 D HA -0.110 4.529 4.640 -0.002 0.000 0.241 309 D C -0.239 176.092 176.300 0.052 0.000 1.140 309 D CA 1.396 55.440 54.000 0.072 0.000 0.707 309 D CB -1.579 39.291 40.800 0.116 0.000 1.034 309 D HN 0.777 nan 8.370 nan 0.000 0.423 310 T N -2.639 111.920 114.554 0.009 0.000 2.893 310 T HA 0.836 5.185 4.350 -0.002 0.000 0.291 310 T C -0.336 174.343 174.700 -0.035 0.000 1.028 310 T CA -0.496 61.615 62.100 0.017 0.000 0.995 310 T CB 2.814 71.701 68.868 0.031 0.000 1.051 310 T HN 0.351 nan 8.240 nan 0.000 0.470 311 A N 1.417 124.228 122.820 -0.015 0.000 2.475 311 A HA 0.833 5.152 4.320 -0.002 0.000 0.301 311 A C -0.821 176.804 177.584 0.068 0.000 1.059 311 A CA -0.826 51.181 52.037 -0.050 0.000 0.710 311 A CB 1.782 20.655 19.000 -0.212 0.000 1.288 311 A HN 0.977 nan 8.150 nan 0.000 0.408 312 E N 1.367 121.659 120.200 0.153 0.000 2.293 312 E HA 0.704 5.053 4.350 -0.002 0.000 0.270 312 E C -1.662 175.123 176.600 0.309 0.000 0.879 312 E CA -0.531 55.997 56.400 0.213 0.000 0.756 312 E CB 1.568 31.450 29.700 0.303 0.000 1.208 312 E HN 0.601 nan 8.360 nan 0.000 0.428 313 I N 3.453 124.093 120.570 0.117 0.000 2.545 313 I HA 0.554 4.722 4.170 -0.002 0.000 0.292 313 I C -0.325 175.662 176.117 -0.217 0.000 1.040 313 I CA -0.936 60.448 61.300 0.140 0.000 1.068 313 I CB 1.605 39.686 38.000 0.134 0.000 1.251 313 I HN 0.335 nan 8.210 nan 0.000 0.424 314 R N 4.931 125.221 120.500 -0.351 0.000 2.739 314 R HA 0.597 4.936 4.340 -0.002 0.000 0.271 314 R C -1.100 175.092 176.300 -0.180 0.000 1.010 314 R CA -1.078 54.637 56.100 -0.641 0.000 0.897 314 R CB 1.880 31.227 30.300 -1.588 0.000 1.236 314 R HN 0.510 nan 8.270 nan 0.000 0.466 315 L N 1.927 123.087 121.223 -0.104 0.000 2.467 315 L HA 0.283 4.621 4.340 -0.002 0.000 0.270 315 L C 0.907 177.852 176.870 0.126 0.000 1.205 315 L CA 0.002 54.867 54.840 0.042 0.000 0.828 315 L CB 0.225 42.280 42.059 -0.007 0.000 1.101 315 L HN 0.347 nan 8.230 nan 0.000 0.479 316 M N 1.705 121.385 119.600 0.133 0.000 2.246 316 M HA -0.053 4.426 4.480 -0.002 0.000 0.350 316 M C 0.916 177.221 176.300 0.007 0.000 1.406 316 M CA 0.071 55.386 55.300 0.025 0.000 1.089 316 M CB 0.667 33.225 32.600 -0.069 0.000 1.782 316 M HN 0.759 nan 8.290 nan 0.000 0.457 317 c N 2.484 121.077 118.600 -0.011 0.000 2.514 317 c HA -0.000 4.569 4.570 -0.002 0.000 0.271 317 c C 1.625 175.705 174.090 -0.017 0.000 1.399 317 c CA 0.408 56.739 56.329 0.002 0.000 1.765 317 c CB -0.444 42.069 42.510 0.004 0.000 1.893 317 c HN 0.885 nan 8.230 nan 0.000 0.531 318 T N 1.310 115.807 114.554 -0.095 0.000 2.933 318 T HA -0.050 4.299 4.350 -0.002 0.000 0.306 318 T C 1.203 175.792 174.700 -0.186 0.000 1.045 318 T CA 0.792 62.796 62.100 -0.160 0.000 1.143 318 T CB 0.433 69.142 68.868 -0.265 0.000 1.003 318 T HN 0.783 nan 8.240 nan 0.000 0.540 319 E N 2.206 122.247 120.200 -0.264 0.000 2.409 319 E HA -0.039 4.309 4.350 -0.002 0.000 0.198 319 E C 0.506 176.514 176.600 -0.986 0.000 1.024 319 E CA 0.576 56.657 56.400 -0.532 0.000 0.861 319 E CB -0.153 29.364 29.700 -0.305 0.000 0.788 319 E HN 0.496 nan 8.360 nan 0.000 0.521 320 T N 2.454 116.618 114.554 -0.650 0.000 3.781 320 T HA 0.070 4.419 4.350 -0.002 0.000 0.286 320 T C -0.926 173.437 174.700 -0.562 0.000 1.277 320 T CA -0.391 61.319 62.100 -0.650 0.000 1.136 320 T CB -0.682 67.803 68.868 -0.637 0.000 1.202 320 T HN 0.091 nan 8.240 nan 0.000 0.884 321 Y N 1.549 121.717 120.300 -0.221 0.000 2.632 321 Y HA 0.099 4.648 4.550 -0.002 0.000 0.329 321 Y C 1.257 177.043 175.900 -0.190 0.000 1.174 321 Y CA -1.179 56.812 58.100 -0.181 0.000 1.469 321 Y CB -0.007 38.381 38.460 -0.120 0.000 1.242 321 Y HN 0.457 nan 8.280 nan 0.000 0.540 322 L N 1.476 122.672 121.223 -0.044 0.000 2.607 322 L HA 0.117 4.456 4.340 -0.002 0.000 0.228 322 L C 0.555 177.416 176.870 -0.015 0.000 1.123 322 L CA 0.096 54.887 54.840 -0.081 0.000 0.890 322 L CB 0.009 41.986 42.059 -0.135 0.000 1.103 322 L HN 0.561 nan 8.230 nan 0.000 0.468 323 D N -0.107 120.295 120.400 0.005 0.000 2.387 323 D HA 0.258 4.897 4.640 -0.002 0.000 0.251 323 D C -0.382 175.917 176.300 -0.002 0.000 1.141 323 D CA 0.208 54.207 54.000 -0.002 0.000 0.987 323 D CB 1.318 42.108 40.800 -0.015 0.000 1.116 323 D HN -0.207 nan 8.370 nan 0.000 0.491 324 T N 2.511 117.055 114.554 -0.016 0.000 2.937 324 T HA 0.419 4.768 4.350 -0.002 0.000 0.297 324 T C -2.430 172.242 174.700 -0.046 0.000 0.991 324 T CA -1.083 61.001 62.100 -0.028 0.000 0.990 324 T CB 2.063 70.909 68.868 -0.037 0.000 0.991 324 T HN 0.273 nan 8.240 nan 0.000 0.440 325 P HA 0.405 nan 4.420 nan 0.000 0.274 325 P C -0.717 176.565 177.300 -0.029 0.000 1.260 325 P CA -0.555 62.521 63.100 -0.040 0.000 0.793 325 P CB 0.886 32.558 31.700 -0.046 0.000 1.048 326 R N -1.521 118.972 120.500 -0.012 0.000 2.690 326 R HA 0.576 4.915 4.340 -0.002 0.000 0.269 326 R C -3.062 173.252 176.300 0.023 0.000 1.037 326 R CA -1.899 54.206 56.100 0.008 0.000 0.877 326 R CB 0.935 31.280 30.300 0.075 0.000 1.255 326 R HN 0.210 nan 8.270 nan 0.000 0.467 327 P HA 0.143 nan 4.420 nan 0.000 0.293 327 P C -0.912 176.473 177.300 0.142 0.000 1.304 327 P CA -0.306 62.828 63.100 0.056 0.000 0.767 327 P CB 0.469 32.173 31.700 0.007 0.000 1.247 328 D N 0.141 120.605 120.400 0.106 0.000 2.400 328 D HA 0.065 4.703 4.640 -0.002 0.000 0.238 328 D C -0.019 176.360 176.300 0.132 0.000 1.157 328 D CA 0.557 54.608 54.000 0.085 0.000 0.889 328 D CB -0.103 40.725 40.800 0.045 0.000 1.199 328 D HN 0.248 nan 8.370 nan 0.000 0.436 329 D N -0.165 120.217 120.400 -0.031 0.000 2.472 329 D HA 0.277 4.916 4.640 -0.002 0.000 0.237 329 D C 1.583 177.801 176.300 -0.137 0.000 1.141 329 D CA 0.840 54.678 54.000 -0.269 0.000 0.875 329 D CB 0.560 41.184 40.800 -0.293 0.000 1.192 329 D HN 0.580 nan 8.370 nan 0.000 0.450 330 G N 1.443 110.115 108.800 -0.214 0.000 2.189 330 G HA2 -0.367 3.591 3.960 -0.002 0.000 0.267 330 G HA3 -0.367 3.591 3.960 -0.002 0.000 0.267 330 G C 1.094 176.071 174.900 0.129 0.000 0.975 330 G CA 1.037 46.133 45.100 -0.007 0.000 0.644 330 G HN 0.628 nan 8.290 nan 0.000 0.537 331 S N -0.738 115.090 115.700 0.214 0.000 2.562 331 S HA 0.394 4.863 4.470 -0.002 0.000 0.221 331 S C 0.962 175.615 174.600 0.088 0.000 0.975 331 S CA 0.253 58.530 58.200 0.128 0.000 0.918 331 S CB 0.081 63.342 63.200 0.102 0.000 0.772 331 S HN 0.521 nan 8.310 nan 0.000 0.531 332 I N 3.857 124.496 120.570 0.115 0.000 2.301 332 I HA 0.196 4.364 4.170 -0.002 0.000 0.292 332 I C 0.605 176.731 176.117 0.016 0.000 1.046 332 I CA -0.441 60.841 61.300 -0.030 0.000 1.282 332 I CB 1.013 38.885 38.000 -0.214 0.000 1.409 332 I HN 0.213 nan 8.210 nan 0.000 0.484 333 T N 2.590 117.142 114.554 -0.004 0.000 2.874 333 T HA 0.772 5.121 4.350 -0.002 0.000 0.281 333 T C 0.461 175.154 174.700 -0.012 0.000 0.994 333 T CA -0.038 62.062 62.100 -0.000 0.000 1.015 333 T CB 1.775 70.641 68.868 -0.004 0.000 1.028 333 T HN 1.034 nan 8.240 nan 0.000 0.523 334 G N 1.448 110.244 108.800 -0.008 0.000 2.610 334 G HA2 0.076 4.034 3.960 -0.002 0.000 0.304 334 G HA3 0.076 4.034 3.960 -0.002 0.000 0.304 334 G C -2.684 172.208 174.900 -0.012 0.000 1.309 334 G CA -0.591 44.501 45.100 -0.015 0.000 0.906 334 G HN 0.890 nan 8.290 nan 0.000 0.521 335 P HA 0.241 nan 4.420 nan 0.000 0.271 335 P C 1.423 178.713 177.300 -0.017 0.000 1.244 335 P CA 0.227 63.317 63.100 -0.016 0.000 0.793 335 P CB 0.329 32.016 31.700 -0.022 0.000 0.984 336 c N 0.293 118.885 118.600 -0.013 0.000 2.396 336 c HA -0.163 4.406 4.570 -0.002 0.000 0.277 336 c C 2.454 176.526 174.090 -0.031 0.000 1.231 336 c CA 1.637 57.960 56.329 -0.010 0.000 1.775 336 c CB -1.851 40.658 42.510 -0.002 0.000 2.036 336 c HN 0.752 nan 8.230 nan 0.000 0.484 337 E N 0.897 121.067 120.200 -0.050 0.000 2.482 337 E HA -0.008 4.341 4.350 -0.002 0.000 0.196 337 E C 0.591 177.152 176.600 -0.064 0.000 1.047 337 E CA 0.334 56.694 56.400 -0.067 0.000 0.869 337 E CB -0.171 29.481 29.700 -0.081 0.000 0.836 337 E HN 0.443 nan 8.360 nan 0.000 0.520 338 S N 1.421 117.086 115.700 -0.058 0.000 2.546 338 S HA 0.009 4.478 4.470 -0.002 0.000 0.290 338 S C 0.441 174.991 174.600 -0.084 0.000 1.290 338 S CA -0.213 57.948 58.200 -0.066 0.000 1.069 338 S CB 0.702 63.868 63.200 -0.057 0.000 0.846 338 S HN 0.337 nan 8.310 nan 0.000 0.495 339 N N 1.859 120.510 118.700 -0.082 0.000 2.207 339 N HA 0.149 4.888 4.740 -0.002 0.000 0.182 339 N C 1.031 176.469 175.510 -0.121 0.000 1.020 339 N CA 0.344 53.344 53.050 -0.082 0.000 0.858 339 N CB -0.060 38.399 38.487 -0.046 0.000 0.991 339 N HN 0.862 nan 8.380 nan 0.000 0.427 340 G N 0.990 109.722 108.800 -0.114 0.000 2.782 340 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.228 340 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.228 340 G C -1.013 173.823 174.900 -0.108 0.000 1.372 340 G CA -0.274 44.743 45.100 -0.138 0.000 0.862 340 G HN 0.353 nan 8.290 nan 0.000 0.547 341 D N -0.221 120.113 120.400 -0.110 0.000 2.340 341 D HA 0.572 5.210 4.640 -0.002 0.000 0.251 341 D C 0.863 177.109 176.300 -0.090 0.000 1.080 341 D CA 0.029 53.983 54.000 -0.077 0.000 0.971 341 D CB 0.523 41.289 40.800 -0.056 0.000 1.137 341 D HN 0.860 nan 8.370 nan 0.000 0.475 342 K N 0.430 120.790 120.400 -0.066 0.000 3.117 342 K HA -0.144 4.175 4.320 -0.002 0.000 0.269 342 K C 0.920 177.470 176.600 -0.083 0.000 1.098 342 K CA 0.537 56.784 56.287 -0.066 0.000 0.785 342 K CB -1.501 30.966 32.500 -0.055 0.000 1.242 342 K HN 0.545 nan 8.250 nan 0.000 0.491 343 G N 0.489 109.237 108.800 -0.086 0.000 2.551 343 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.216 343 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.216 343 G C 0.626 175.440 174.900 -0.143 0.000 1.137 343 G CA 0.025 45.063 45.100 -0.103 0.000 0.798 343 G HN 0.215 nan 8.290 nan 0.000 0.536 344 R N 0.925 121.339 120.500 -0.143 0.000 2.491 344 R HA 0.482 4.820 4.340 -0.002 0.000 0.283 344 R C 0.743 176.965 176.300 -0.131 0.000 1.072 344 R CA 0.634 56.630 56.100 -0.173 0.000 1.048 344 R CB -0.217 30.001 30.300 -0.136 0.000 0.983 344 R HN 0.698 nan 8.270 nan 0.000 0.450 345 G N 0.501 109.222 108.800 -0.131 0.000 2.757 345 G HA2 0.346 4.305 3.960 -0.002 0.000 0.638 345 G HA3 0.346 4.305 3.960 -0.002 0.000 0.638 345 G C -0.192 174.663 174.900 -0.074 0.000 1.344 345 G CA -0.372 44.677 45.100 -0.084 0.000 0.855 345 G HN 1.389 nan 8.290 nan 0.000 0.537 346 G N -1.579 107.196 108.800 -0.042 0.000 2.313 346 G HA2 0.649 4.608 3.960 -0.002 0.000 0.296 346 G HA3 0.649 4.608 3.960 -0.002 0.000 0.296 346 G C -1.457 173.447 174.900 0.007 0.000 1.356 346 G CA 0.217 45.301 45.100 -0.026 0.000 0.833 346 G HN 1.984 nan 8.290 nan 0.000 0.552 347 I N -0.416 120.152 120.570 -0.003 0.000 2.842 347 I HA 0.513 4.682 4.170 -0.002 0.000 0.297 347 I C -0.581 175.452 176.117 -0.141 0.000 1.380 347 I CA -0.984 60.323 61.300 0.010 0.000 1.018 347 I CB 2.154 40.180 38.000 0.042 0.000 1.311 347 I HN 0.675 nan 8.210 nan 0.000 0.439 348 K N 4.510 124.611 120.400 -0.499 0.000 2.368 348 K HA 0.514 4.833 4.320 -0.002 0.000 0.282 348 K C -0.362 176.139 176.600 -0.165 0.000 1.035 348 K CA -0.036 55.966 56.287 -0.475 0.000 0.973 348 K CB 0.987 32.913 32.500 -0.957 0.000 0.957 348 K HN 0.755 nan 8.250 nan 0.000 0.474 349 G N 2.043 110.832 108.800 -0.018 0.000 2.448 349 G HA2 0.501 4.460 3.960 -0.002 0.000 0.324 349 G HA3 0.501 4.460 3.960 -0.002 0.000 0.324 349 G C -0.418 174.584 174.900 0.170 0.000 1.203 349 G CA -0.963 44.189 45.100 0.087 0.000 0.954 349 G HN 0.746 nan 8.290 nan 0.000 0.480 350 G N -0.730 108.182 108.800 0.188 0.000 2.491 350 G HA2 0.492 4.451 3.960 -0.002 0.000 0.242 350 G HA3 0.492 4.451 3.960 -0.002 0.000 0.242 350 G C -1.117 173.970 174.900 0.311 0.000 1.266 350 G CA -0.022 45.204 45.100 0.211 0.000 0.844 350 G HN 0.881 nan 8.290 nan 0.000 0.571 351 F N 1.695 121.684 119.950 0.064 0.000 2.639 351 F HA 0.569 5.095 4.527 -0.002 0.000 0.320 351 F C -1.447 174.297 175.800 -0.093 0.000 1.128 351 F CA -1.153 56.808 58.000 -0.064 0.000 1.037 351 F CB 1.329 40.322 39.000 -0.012 0.000 1.288 351 F HN 0.665 nan 8.300 nan 0.000 0.463 352 V N 5.053 124.660 119.914 -0.512 0.000 3.147 352 V HA 0.525 4.644 4.120 -0.002 0.000 0.299 352 V C -1.689 174.077 176.094 -0.547 0.000 1.302 352 V CA -0.516 61.483 62.300 -0.502 0.000 1.015 352 V CB 2.433 34.190 31.823 -0.109 0.000 1.086 352 V HN 0.915 nan 8.190 nan 0.000 0.437 353 H N 3.043 121.967 119.070 -0.242 0.000 2.463 353 H HA 0.597 5.152 4.556 -0.002 0.000 0.332 353 H C -0.343 175.043 175.328 0.097 0.000 1.127 353 H CA -0.198 55.802 56.048 -0.080 0.000 1.238 353 H CB 1.464 31.167 29.762 -0.098 0.000 1.478 353 H HN 0.639 nan 8.280 nan 0.000 0.499 354 Q N 3.033 123.030 119.800 0.327 0.000 2.413 354 Q HA 0.295 4.634 4.340 -0.002 0.000 0.258 354 Q C -0.891 175.260 176.000 0.253 0.000 1.037 354 Q CA -0.870 55.123 55.803 0.315 0.000 0.764 354 Q CB 0.476 29.534 28.738 0.533 0.000 1.217 354 Q HN 0.613 nan 8.270 nan 0.000 0.490 355 R N 3.815 124.421 120.500 0.177 0.000 2.202 355 R HA 0.389 4.728 4.340 -0.002 0.000 0.334 355 R C -0.353 176.016 176.300 0.114 0.000 1.036 355 R CA 0.168 56.345 56.100 0.128 0.000 0.878 355 R CB 0.902 31.249 30.300 0.078 0.000 1.067 355 R HN 0.516 nan 8.270 nan 0.000 0.457 356 M N 0.881 120.552 119.600 0.120 0.000 2.644 356 M HA 0.319 4.798 4.480 -0.002 0.000 0.316 356 M C 1.152 177.490 176.300 0.062 0.000 1.200 356 M CA -0.484 54.873 55.300 0.094 0.000 0.944 356 M CB 1.919 34.588 32.600 0.116 0.000 1.691 356 M HN 0.703 nan 8.290 nan 0.000 0.471 357 A N 0.360 123.205 122.820 0.042 0.000 1.948 357 A HA -0.154 4.165 4.320 -0.002 0.000 0.220 357 A C 1.980 179.580 177.584 0.026 0.000 1.177 357 A CA 2.545 54.598 52.037 0.027 0.000 0.636 357 A CB -0.810 18.201 19.000 0.017 0.000 0.815 357 A HN 0.910 nan 8.150 nan 0.000 0.449 358 S N -1.073 114.646 115.700 0.033 0.000 2.475 358 S HA 0.201 4.670 4.470 -0.002 0.000 0.224 358 S C 0.664 175.291 174.600 0.045 0.000 1.042 358 S CA 0.436 58.654 58.200 0.030 0.000 0.935 358 S CB -0.031 63.181 63.200 0.019 0.000 0.801 358 S HN 0.808 nan 8.310 nan 0.000 0.509 359 K N -0.300 120.144 120.400 0.074 0.000 2.533 359 K HA 0.683 5.002 4.320 -0.002 0.000 0.284 359 K C -2.124 174.573 176.600 0.161 0.000 1.025 359 K CA -1.053 55.301 56.287 0.111 0.000 0.900 359 K CB 1.171 33.739 32.500 0.113 0.000 1.519 359 K HN 0.095 nan 8.250 nan 0.000 0.432 360 I N 0.550 121.237 120.570 0.194 0.000 2.478 360 I HA 0.434 4.603 4.170 -0.002 0.000 0.287 360 I C -0.692 175.524 176.117 0.165 0.000 1.042 360 I CA -0.064 61.348 61.300 0.187 0.000 1.067 360 I CB 1.848 39.932 38.000 0.140 0.000 1.233 360 I HN 0.773 nan 8.210 nan 0.000 0.431 361 G N 7.063 115.942 108.800 0.131 0.000 2.353 361 G HA2 0.510 4.468 3.960 -0.002 0.000 0.284 361 G HA3 0.510 4.468 3.960 -0.002 0.000 0.284 361 G C -0.573 174.167 174.900 -0.266 0.000 1.172 361 G CA -0.665 44.212 45.100 -0.372 0.000 0.854 361 G HN 0.627 nan 8.290 nan 0.000 0.485 362 R N 1.648 121.874 120.500 -0.456 0.000 2.360 362 R HA 0.267 4.606 4.340 -0.002 0.000 0.318 362 R C -1.344 174.568 176.300 -0.647 0.000 0.950 362 R CA -0.529 55.360 56.100 -0.352 0.000 0.837 362 R CB 1.765 32.033 30.300 -0.053 0.000 1.165 362 R HN 0.556 nan 8.270 nan 0.000 0.458 363 W N 3.054 124.016 121.300 -0.563 0.000 2.469 363 W HA 0.417 5.075 4.660 -0.002 0.000 0.320 363 W C -0.397 175.831 176.519 -0.486 0.000 1.086 363 W CA -0.252 56.808 57.345 -0.475 0.000 1.211 363 W CB 0.866 30.034 29.460 -0.487 0.000 1.298 363 W HN 0.429 nan 8.180 nan 0.000 0.525 364 Y N 0.848 121.258 120.300 0.184 0.000 2.581 364 Y HA 0.607 5.156 4.550 -0.002 0.000 0.345 364 Y C 0.171 176.142 175.900 0.119 0.000 1.036 364 Y CA -1.405 56.795 58.100 0.166 0.000 1.042 364 Y CB 2.091 40.611 38.460 0.100 0.000 1.289 364 Y HN 0.319 nan 8.280 nan 0.000 0.471 365 S N 1.477 117.342 115.700 0.275 0.000 2.568 365 S HA 0.972 5.441 4.470 -0.002 0.000 0.293 365 S C -1.010 173.691 174.600 0.167 0.000 1.089 365 S CA -1.098 57.209 58.200 0.180 0.000 0.945 365 S CB 2.741 65.987 63.200 0.078 0.000 1.077 365 S HN 0.850 nan 8.310 nan 0.000 0.485 366 R N -0.826 119.770 120.500 0.159 0.000 2.764 366 R HA 0.668 5.006 4.340 -0.002 0.000 0.270 366 R C -0.584 175.780 176.300 0.107 0.000 1.014 366 R CA -0.872 55.295 56.100 0.112 0.000 0.904 366 R CB 0.444 30.787 30.300 0.073 0.000 1.236 366 R HN 0.716 nan 8.270 nan 0.000 0.466 367 T N -1.225 113.374 114.554 0.076 0.000 2.802 367 T HA 0.082 4.431 4.350 -0.002 0.000 0.305 367 T C 1.002 175.748 174.700 0.077 0.000 1.053 367 T CA -0.435 61.704 62.100 0.064 0.000 1.058 367 T CB 0.768 69.654 68.868 0.030 0.000 0.988 367 T HN 0.749 nan 8.240 nan 0.000 0.539 368 M N 0.687 120.328 119.600 0.068 0.000 2.357 368 M HA 0.111 4.590 4.480 -0.002 0.000 0.266 368 M C 1.348 177.681 176.300 0.054 0.000 1.095 368 M CA 0.477 55.822 55.300 0.076 0.000 1.156 368 M CB 0.086 32.725 32.600 0.066 0.000 1.365 368 M HN 0.735 nan 8.290 nan 0.000 0.447 369 S N 0.751 116.472 115.700 0.034 0.000 2.564 369 S HA 0.067 4.536 4.470 -0.002 0.000 0.278 369 S C 0.711 175.320 174.600 0.015 0.000 1.333 369 S CA -0.150 58.061 58.200 0.019 0.000 1.048 369 S CB 0.787 63.989 63.200 0.005 0.000 0.900 369 S HN 0.390 nan 8.310 nan 0.000 0.505 370 K N 1.692 122.100 120.400 0.013 0.000 2.365 370 K HA 0.011 4.330 4.320 -0.002 0.000 0.197 370 K C 1.544 178.141 176.600 -0.005 0.000 1.042 370 K CA 1.250 57.544 56.287 0.012 0.000 0.987 370 K CB 0.054 32.565 32.500 0.018 0.000 0.779 370 K HN 0.846 nan 8.250 nan 0.000 0.484 371 T N -2.822 111.722 114.554 -0.016 0.000 2.954 371 T HA 0.151 4.500 4.350 -0.002 0.000 0.252 371 T C 0.328 174.994 174.700 -0.055 0.000 0.983 371 T CA -0.392 61.689 62.100 -0.032 0.000 0.941 371 T CB 0.365 69.218 68.868 -0.025 0.000 1.141 371 T HN -0.050 nan 8.240 nan 0.000 0.500 372 E N 0.678 120.843 120.200 -0.057 0.000 2.339 372 E HA 0.562 4.911 4.350 -0.002 0.000 0.262 372 E C -0.705 175.823 176.600 -0.121 0.000 0.934 372 E CA -1.045 55.300 56.400 -0.092 0.000 0.802 372 E CB 1.634 31.303 29.700 -0.052 0.000 1.275 372 E HN 0.029 nan 8.360 nan 0.000 0.427 373 R N 1.308 121.670 120.500 -0.231 0.000 4.496 373 R HA 0.239 4.578 4.340 -0.002 0.000 0.211 373 R C -0.609 175.652 176.300 -0.064 0.000 1.738 373 R CA 0.044 55.961 56.100 -0.306 0.000 1.528 373 R CB -0.067 29.636 30.300 -0.995 0.000 1.414 373 R HN 0.213 nan 8.270 nan 0.000 0.812 374 M N 0.406 120.008 119.600 0.004 0.000 2.395 374 M HA 0.395 4.874 4.480 -0.002 0.000 0.307 374 M C 0.468 176.802 176.300 0.057 0.000 1.091 374 M CA -0.585 54.751 55.300 0.061 0.000 0.919 374 M CB 1.693 34.320 32.600 0.046 0.000 1.662 374 M HN 0.547 nan 8.290 nan 0.000 0.440 375 G N 2.592 111.434 108.800 0.069 0.000 2.860 375 G HA2 0.030 3.989 3.960 -0.002 0.000 0.553 375 G HA3 0.030 3.989 3.960 -0.002 0.000 0.553 375 G C -1.155 173.779 174.900 0.057 0.000 1.439 375 G CA -0.517 44.616 45.100 0.056 0.000 0.879 375 G HN 0.765 nan 8.290 nan 0.000 0.545 376 M N 0.277 119.896 119.600 0.032 0.000 2.342 376 M HA 0.488 4.967 4.480 -0.002 0.000 0.276 376 M C -1.186 175.089 176.300 -0.042 0.000 1.054 376 M CA -0.358 54.952 55.300 0.016 0.000 0.930 376 M CB 1.607 34.210 32.600 0.005 0.000 1.929 376 M HN 0.729 nan 8.290 nan 0.000 0.492 377 E N 3.619 123.807 120.200 -0.021 0.000 2.288 377 E HA 0.622 4.970 4.350 -0.002 0.000 0.268 377 E C -1.387 175.117 176.600 -0.159 0.000 0.885 377 E CA -1.014 55.305 56.400 -0.135 0.000 0.767 377 E CB 2.939 32.597 29.700 -0.069 0.000 1.220 377 E HN 0.626 nan 8.360 nan 0.000 0.427 378 L N 2.701 123.702 121.223 -0.369 0.000 2.325 378 L HA 0.503 4.841 4.340 -0.002 0.000 0.279 378 L C -1.319 175.284 176.870 -0.445 0.000 1.054 378 L CA -0.545 54.137 54.840 -0.263 0.000 0.804 378 L CB 0.630 42.543 42.059 -0.243 0.000 1.200 378 L HN 0.612 nan 8.230 nan 0.000 0.436 379 Y N 1.831 122.086 120.300 -0.074 0.000 2.562 379 Y HA 0.605 5.154 4.550 -0.002 0.000 0.345 379 Y C -0.520 175.291 175.900 -0.148 0.000 1.045 379 Y CA -0.605 57.442 58.100 -0.088 0.000 1.028 379 Y CB 2.348 40.788 38.460 -0.033 0.000 1.297 379 Y HN 0.204 nan 8.280 nan 0.000 0.463 380 V N 2.714 122.529 119.914 -0.166 0.000 3.049 380 V HA 0.757 4.875 4.120 -0.002 0.000 0.309 380 V C -1.660 174.208 176.094 -0.378 0.000 1.148 380 V CA -0.686 61.242 62.300 -0.619 0.000 0.990 380 V CB 2.432 33.334 31.823 -1.534 0.000 1.039 380 V HN 0.844 nan 8.190 nan 0.000 0.430 381 R N 3.546 123.769 120.500 -0.462 0.000 2.584 381 R HA 0.526 4.865 4.340 -0.002 0.000 0.276 381 R C -2.277 173.740 176.300 -0.471 0.000 1.046 381 R CA -0.537 55.390 56.100 -0.288 0.000 0.906 381 R CB 1.895 32.145 30.300 -0.084 0.000 1.215 381 R HN 0.723 nan 8.270 nan 0.000 0.449 382 Y N 3.549 123.793 120.300 -0.092 0.000 2.320 382 Y HA 0.261 4.810 4.550 -0.002 0.000 0.334 382 Y C 0.455 176.343 175.900 -0.021 0.000 1.055 382 Y CA 0.290 58.358 58.100 -0.052 0.000 1.143 382 Y CB 1.029 39.462 38.460 -0.046 0.000 1.193 382 Y HN 0.758 nan 8.280 nan 0.000 0.477 383 D N 0.551 121.012 120.400 0.101 0.000 3.831 383 D HA -0.134 4.504 4.640 -0.002 0.000 0.276 383 D C 0.522 176.833 176.300 0.019 0.000 2.100 383 D CA 1.683 55.723 54.000 0.066 0.000 1.140 383 D CB -0.753 40.095 40.800 0.080 0.000 0.949 383 D HN 1.101 nan 8.370 nan 0.000 1.144 384 G N -0.054 108.750 108.800 0.006 0.000 2.760 384 G HA2 0.102 4.061 3.960 -0.002 0.000 0.246 384 G HA3 0.102 4.061 3.960 -0.002 0.000 0.246 384 G C -1.104 173.763 174.900 -0.055 0.000 1.359 384 G CA 0.469 45.557 45.100 -0.020 0.000 0.861 384 G HN 0.880 nan 8.290 nan 0.000 0.541 385 D N 0.186 120.543 120.400 -0.072 0.000 2.425 385 D HA 0.609 5.247 4.640 -0.002 0.000 0.240 385 D C -1.092 175.101 176.300 -0.178 0.000 1.080 385 D CA -2.239 51.685 54.000 -0.127 0.000 0.836 385 D CB 1.731 42.499 40.800 -0.054 0.000 1.125 385 D HN 0.005 nan 8.370 nan 0.000 0.525 386 P HA -0.084 nan 4.420 nan 0.000 0.218 386 P C 0.855 178.021 177.300 -0.224 0.000 1.146 386 P CA 0.844 63.649 63.100 -0.492 0.000 0.813 386 P CB 0.121 31.107 31.700 -1.190 0.000 0.778 387 W N -0.579 120.569 121.300 -0.255 0.000 2.584 387 W HA 0.077 4.736 4.660 -0.002 0.000 0.264 387 W C 1.801 178.266 176.519 -0.091 0.000 1.264 387 W CA 1.673 58.937 57.345 -0.135 0.000 1.306 387 W CB -1.659 27.767 29.460 -0.056 0.000 1.110 387 W HN 0.135 nan 8.180 nan 0.000 0.606 388 T N -4.350 110.279 114.554 0.125 0.000 2.959 388 T HA 0.082 4.430 4.350 -0.002 0.000 0.254 388 T C 0.015 174.724 174.700 0.015 0.000 1.003 388 T CA -0.077 62.062 62.100 0.066 0.000 0.950 388 T CB 0.081 68.990 68.868 0.068 0.000 1.090 388 T HN -0.329 nan 8.240 nan 0.000 0.503 389 D N 3.101 123.492 120.400 -0.015 0.000 2.339 389 D HA 0.324 4.963 4.640 -0.002 0.000 0.241 389 D C 1.078 177.348 176.300 -0.049 0.000 1.183 389 D CA -0.072 53.906 54.000 -0.036 0.000 0.859 389 D CB 1.597 42.364 40.800 -0.055 0.000 1.067 389 D HN 0.415 nan 8.370 nan 0.000 0.484 390 S N 0.628 116.306 115.700 -0.037 0.000 2.562 390 S HA -0.058 4.411 4.470 -0.002 0.000 0.221 390 S C 0.317 174.874 174.600 -0.072 0.000 0.975 390 S CA -0.413 57.760 58.200 -0.044 0.000 0.918 390 S CB -0.241 62.946 63.200 -0.021 0.000 0.772 390 S HN 0.306 nan 8.310 nan 0.000 0.531 391 D N 2.860 123.220 120.400 -0.067 0.000 2.472 391 D HA 0.437 5.076 4.640 -0.002 0.000 0.237 391 D C 0.336 176.572 176.300 -0.107 0.000 1.141 391 D CA 0.598 54.556 54.000 -0.071 0.000 0.875 391 D CB 0.401 41.171 40.800 -0.050 0.000 1.192 391 D HN 0.455 nan 8.370 nan 0.000 0.450 392 A N 2.244 125.001 122.820 -0.104 0.000 2.498 392 A HA 0.186 4.505 4.320 -0.002 0.000 0.239 392 A C -0.198 177.334 177.584 -0.086 0.000 1.068 392 A CA -0.423 51.539 52.037 -0.126 0.000 0.766 392 A CB 0.089 19.040 19.000 -0.082 0.000 1.003 392 A HN 0.414 nan 8.150 nan 0.000 0.497 393 L N 1.243 122.394 121.223 -0.120 0.000 2.453 393 L HA 0.427 4.766 4.340 -0.002 0.000 0.261 393 L C 1.052 178.011 176.870 0.149 0.000 1.179 393 L CA 0.305 55.128 54.840 -0.028 0.000 0.813 393 L CB 0.575 42.570 42.059 -0.106 0.000 1.110 393 L HN 0.783 nan 8.230 nan 0.000 0.466 394 A N 1.949 124.844 122.820 0.125 0.000 2.347 394 A HA 0.145 4.464 4.320 -0.002 0.000 0.287 394 A C 0.141 177.799 177.584 0.123 0.000 1.199 394 A CA -0.327 51.783 52.037 0.121 0.000 0.851 394 A CB -0.591 18.429 19.000 0.034 0.000 1.118 394 A HN 0.710 nan 8.150 nan 0.000 0.525 395 H N 2.646 121.714 119.070 -0.004 0.000 3.070 395 H HA 0.075 4.630 4.556 -0.002 0.000 0.313 395 H C -0.112 175.081 175.328 -0.225 0.000 0.997 395 H CA 1.141 56.960 56.048 -0.382 0.000 1.438 395 H CB 0.644 30.259 29.762 -0.245 0.000 1.455 395 H HN 0.532 nan 8.280 nan 0.000 0.575 396 S N 3.177 118.530 115.700 -0.578 0.000 2.843 396 S HA 0.334 4.803 4.470 -0.002 0.000 0.249 396 S C 0.197 174.678 174.600 -0.198 0.000 1.047 396 S CA 0.054 58.135 58.200 -0.200 0.000 1.042 396 S CB 0.882 64.085 63.200 0.004 0.000 0.936 396 S HN 1.081 nan 8.310 nan 0.000 0.531 397 G N 0.636 109.201 108.800 -0.391 0.000 2.465 397 G HA2 0.043 4.001 3.960 -0.002 0.000 0.681 397 G HA3 0.043 4.001 3.960 -0.002 0.000 0.681 397 G C -1.212 173.577 174.900 -0.185 0.000 1.340 397 G CA -1.100 43.922 45.100 -0.129 0.000 0.884 397 G HN 0.179 nan 8.290 nan 0.000 0.650 398 V N 3.379 123.288 119.914 -0.008 0.000 2.368 398 V HA 0.339 4.458 4.120 -0.002 0.000 0.266 398 V C 1.490 177.530 176.094 -0.090 0.000 1.045 398 V CA 0.086 62.373 62.300 -0.023 0.000 0.899 398 V CB 1.100 32.959 31.823 0.060 0.000 1.006 398 V HN 0.770 nan 8.190 nan 0.000 0.470 399 M N 4.062 123.515 119.600 -0.246 0.000 2.394 399 M HA 0.167 4.646 4.480 -0.002 0.000 0.266 399 M C -0.057 176.149 176.300 -0.157 0.000 1.098 399 M CA 1.048 56.057 55.300 -0.485 0.000 1.149 399 M CB 0.497 32.528 32.600 -0.949 0.000 1.369 399 M HN 0.434 nan 8.290 nan 0.000 0.450 400 V N 0.695 120.563 119.914 -0.076 0.000 2.668 400 V HA 0.236 4.355 4.120 -0.002 0.000 0.304 400 V C -0.052 176.046 176.094 0.008 0.000 1.071 400 V CA -1.080 61.218 62.300 -0.005 0.000 0.894 400 V CB 1.874 33.709 31.823 0.021 0.000 1.008 400 V HN 0.370 nan 8.190 nan 0.000 0.425 401 S N 4.375 120.082 115.700 0.012 0.000 2.608 401 S HA 0.285 4.753 4.470 -0.002 0.000 0.261 401 S C 1.137 175.755 174.600 0.030 0.000 1.314 401 S CA -0.162 58.050 58.200 0.020 0.000 0.992 401 S CB 0.655 63.862 63.200 0.013 0.000 0.935 401 S HN 0.698 nan 8.310 nan 0.000 0.564 402 M N 0.910 120.529 119.600 0.032 0.000 2.267 402 M HA -0.033 4.445 4.480 -0.002 0.000 0.263 402 M C 1.656 177.976 176.300 0.034 0.000 1.063 402 M CA 1.740 57.061 55.300 0.034 0.000 1.090 402 M CB -0.750 31.867 32.600 0.030 0.000 1.392 402 M HN 0.773 nan 8.290 nan 0.000 0.422 403 K N -0.129 120.287 120.400 0.027 0.000 2.439 403 K HA -0.004 4.314 4.320 -0.002 0.000 0.197 403 K C 0.039 176.659 176.600 0.034 0.000 1.041 403 K CA 0.409 56.711 56.287 0.026 0.000 0.970 403 K CB 0.106 32.616 32.500 0.016 0.000 0.773 403 K HN 0.306 nan 8.250 nan 0.000 0.479 404 E N 0.777 121.002 120.200 0.040 0.000 2.244 404 E HA 0.238 4.587 4.350 -0.002 0.000 0.266 404 E C -2.621 174.030 176.600 0.084 0.000 0.914 404 E CA -2.571 53.859 56.400 0.049 0.000 0.794 404 E CB 1.540 31.261 29.700 0.035 0.000 1.210 404 E HN -0.087 nan 8.360 nan 0.000 0.414 405 P HA 0.100 nan 4.420 nan 0.000 0.267 405 P C -0.361 177.095 177.300 0.260 0.000 1.205 405 P CA -0.153 63.079 63.100 0.219 0.000 0.765 405 P CB 0.607 32.393 31.700 0.143 0.000 0.828 406 G N 2.558 111.563 108.800 0.341 0.000 2.866 406 G HA2 0.414 4.373 3.960 -0.002 0.000 0.291 406 G HA3 0.414 4.373 3.960 -0.002 0.000 0.291 406 G C -0.960 174.147 174.900 0.345 0.000 1.476 406 G CA -0.429 44.834 45.100 0.272 0.000 1.048 406 G HN 0.398 nan 8.290 nan 0.000 0.542 407 W N 0.900 122.268 121.300 0.113 0.000 3.707 407 W HA 0.511 5.169 4.660 -0.002 0.000 0.644 407 W C 0.062 176.790 176.519 0.348 0.000 2.841 407 W CA -0.588 56.866 57.345 0.182 0.000 1.040 407 W CB -0.368 29.141 29.460 0.083 0.000 2.755 407 W HN 0.296 nan 8.180 nan 0.000 0.544 408 Y N 1.915 122.472 120.300 0.427 0.000 2.480 408 Y HA 0.297 4.846 4.550 -0.002 0.000 0.338 408 Y C 0.763 176.862 175.900 0.332 0.000 1.220 408 Y CA -1.043 57.263 58.100 0.343 0.000 1.430 408 Y CB -0.175 38.513 38.460 0.380 0.000 1.311 408 Y HN -0.002 nan 8.280 nan 0.000 0.575 409 S N 3.024 118.945 115.700 0.369 0.000 2.632 409 S HA 0.926 5.395 4.470 -0.002 0.000 0.289 409 S C -1.215 173.560 174.600 0.292 0.000 1.115 409 S CA -0.864 57.464 58.200 0.214 0.000 0.889 409 S CB 2.269 65.529 63.200 0.099 0.000 1.116 409 S HN 0.454 nan 8.310 nan 0.000 0.486 410 F N -1.816 118.304 119.950 0.284 0.000 2.641 410 F HA 0.872 5.398 4.527 -0.002 0.000 0.308 410 F C -0.076 175.917 175.800 0.322 0.000 1.105 410 F CA -1.024 57.149 58.000 0.289 0.000 0.964 410 F CB 0.831 40.032 39.000 0.335 0.000 1.294 410 F HN 0.884 nan 8.300 nan 0.000 0.442 411 G N 0.998 110.047 108.800 0.415 0.000 2.451 411 G HA2 0.687 4.646 3.960 -0.002 0.000 0.303 411 G HA3 0.687 4.646 3.960 -0.002 0.000 0.303 411 G C -1.629 173.602 174.900 0.552 0.000 1.166 411 G CA -0.701 44.585 45.100 0.309 0.000 0.884 411 G HN 1.079 nan 8.290 nan 0.000 0.514 412 F N -1.984 118.121 119.950 0.259 0.000 2.741 412 F HA 0.734 5.259 4.527 -0.003 0.000 0.313 412 F C -0.998 174.901 175.800 0.165 0.000 1.153 412 F CA -1.475 56.680 58.000 0.258 0.000 0.931 412 F CB 1.341 40.555 39.000 0.356 0.000 1.335 412 F HN 0.441 nan 8.300 nan 0.000 0.460 413 E N 1.787 122.165 120.200 0.297 0.000 2.256 413 E HA 0.581 4.930 4.350 -0.002 0.000 0.268 413 E C -1.278 175.451 176.600 0.216 0.000 0.877 413 E CA -0.762 55.710 56.400 0.120 0.000 0.757 413 E CB 3.169 32.942 29.700 0.123 0.000 1.183 413 E HN 0.549 nan 8.360 nan 0.000 0.418 414 I N 2.481 123.119 120.570 0.113 0.000 2.428 414 I HA 0.238 4.407 4.170 -0.002 0.000 0.296 414 I C -0.090 176.070 176.117 0.071 0.000 0.985 414 I CA -1.029 60.355 61.300 0.139 0.000 1.260 414 I CB 0.886 38.949 38.000 0.105 0.000 1.389 414 I HN 0.106 nan 8.210 nan 0.000 0.484 415 K N 4.236 124.677 120.400 0.068 0.000 2.264 415 K HA 0.303 4.622 4.320 -0.002 0.000 0.277 415 K C -0.593 176.021 176.600 0.024 0.000 1.067 415 K CA -0.548 55.764 56.287 0.041 0.000 0.900 415 K CB 0.848 33.370 32.500 0.038 0.000 1.124 415 K HN 0.444 nan 8.250 nan 0.000 0.469 416 D N 1.524 121.930 120.400 0.011 0.000 2.478 416 D HA 0.125 4.764 4.640 -0.002 0.000 0.269 416 D C 0.961 177.265 176.300 0.005 0.000 1.232 416 D CA -0.342 53.659 54.000 0.002 0.000 1.059 416 D CB 0.954 41.748 40.800 -0.009 0.000 1.104 416 D HN 0.017 nan 8.370 nan 0.000 0.566 417 K N 0.315 120.716 120.400 0.002 0.000 2.057 417 K HA -0.089 4.229 4.320 -0.002 0.000 0.207 417 K C 1.162 177.765 176.600 0.005 0.000 1.049 417 K CA 1.465 57.754 56.287 0.003 0.000 0.931 417 K CB -0.122 32.378 32.500 -0.000 0.000 0.714 417 K HN 0.406 nan 8.250 nan 0.000 0.440 418 K N -0.847 119.554 120.400 0.003 0.000 2.438 418 K HA 0.122 4.441 4.320 -0.002 0.000 0.206 418 K C 0.142 176.745 176.600 0.005 0.000 1.081 418 K CA -0.073 56.217 56.287 0.004 0.000 1.053 418 K CB 0.810 33.310 32.500 0.001 0.000 0.908 418 K HN 0.229 nan 8.250 nan 0.000 0.556 419 c N -1.278 117.326 118.600 0.006 0.000 3.318 419 c HA 0.544 5.112 4.570 -0.002 0.000 0.322 419 c C -1.754 172.340 174.090 0.007 0.000 1.398 419 c CA -1.363 54.971 56.329 0.007 0.000 1.339 419 c CB 1.407 43.920 42.510 0.004 0.000 1.668 419 c HN 0.012 nan 8.230 nan 0.000 0.462 420 D N 0.899 121.306 120.400 0.011 0.000 2.192 420 D HA 0.564 5.203 4.640 -0.002 0.000 0.246 420 D C -0.596 175.692 176.300 -0.020 0.000 1.042 420 D CA -0.144 53.862 54.000 0.011 0.000 0.847 420 D CB 2.053 42.873 40.800 0.034 0.000 1.186 420 D HN 0.521 nan 8.370 nan 0.000 0.461 421 V N 4.638 124.521 119.914 -0.052 0.000 2.350 421 V HA 0.289 4.408 4.120 -0.002 0.000 0.276 421 V C -2.073 173.902 176.094 -0.199 0.000 1.028 421 V CA -1.520 60.698 62.300 -0.137 0.000 0.860 421 V CB 1.364 33.094 31.823 -0.155 0.000 0.990 421 V HN 0.389 nan 8.190 nan 0.000 0.453 422 P HA 0.336 nan 4.420 nan 0.000 0.276 422 P C -0.819 176.172 177.300 -0.515 0.000 1.230 422 P CA -0.144 62.798 63.100 -0.263 0.000 0.776 422 P CB 1.045 32.677 31.700 -0.113 0.000 0.888 423 c N 3.466 121.765 118.600 -0.502 0.000 3.090 423 c HA 0.609 5.178 4.570 -0.002 0.000 0.305 423 c C 0.061 173.958 174.090 -0.322 0.000 1.292 423 c CA -0.560 55.409 56.329 -0.600 0.000 1.482 423 c CB 1.653 43.447 42.510 -1.193 0.000 1.897 423 c HN 0.483 nan 8.230 nan 0.000 0.469 424 I N 1.496 122.050 120.570 -0.027 0.000 2.465 424 I HA 0.599 4.768 4.170 -0.002 0.000 0.291 424 I C 0.425 176.522 176.117 -0.032 0.000 1.014 424 I CA 0.108 61.403 61.300 -0.008 0.000 1.093 424 I CB 1.888 39.913 38.000 0.040 0.000 1.267 424 I HN 0.870 nan 8.210 nan 0.000 0.431 425 G N 6.401 114.957 108.800 -0.407 0.000 2.417 425 G HA2 0.810 4.769 3.960 -0.002 0.000 0.334 425 G HA3 0.810 4.769 3.960 -0.002 0.000 0.334 425 G C -0.976 173.529 174.900 -0.659 0.000 1.150 425 G CA -0.458 44.284 45.100 -0.597 0.000 0.923 425 G HN 0.477 nan 8.290 nan 0.000 0.485 426 I N 0.523 121.022 120.570 -0.119 0.000 2.478 426 I HA 0.250 4.419 4.170 -0.002 0.000 0.287 426 I C -0.155 176.096 176.117 0.224 0.000 1.042 426 I CA -0.624 60.719 61.300 0.071 0.000 1.067 426 I CB 2.477 40.535 38.000 0.096 0.000 1.233 426 I HN 0.507 nan 8.210 nan 0.000 0.431 427 E N 7.489 127.887 120.200 0.330 0.000 2.259 427 E HA 0.370 4.719 4.350 -0.002 0.000 0.281 427 E C -1.058 175.648 176.600 0.178 0.000 1.037 427 E CA -0.375 56.207 56.400 0.303 0.000 0.854 427 E CB 0.854 30.785 29.700 0.384 0.000 1.051 427 E HN 0.535 nan 8.360 nan 0.000 0.409 428 M N 5.091 124.703 119.600 0.020 0.000 2.016 428 M HA 0.220 4.699 4.480 -0.002 0.000 0.315 428 M C -0.974 175.060 176.300 -0.443 0.000 0.930 428 M CA -0.746 54.495 55.300 -0.098 0.000 0.899 428 M CB 1.612 34.186 32.600 -0.042 0.000 1.401 428 M HN 0.215 nan 8.290 nan 0.000 0.386 429 V N 3.068 122.554 119.914 -0.713 0.000 2.637 429 V HA 0.039 4.158 4.120 -0.002 0.000 0.296 429 V C 0.441 175.994 176.094 -0.902 0.000 1.046 429 V CA -0.169 61.462 62.300 -1.116 0.000 1.066 429 V CB 0.277 30.770 31.823 -2.218 0.000 0.968 429 V HN 0.577 nan 8.190 nan 0.000 0.483 430 H N 3.285 122.023 119.070 -0.553 0.000 2.872 430 H HA 0.318 4.872 4.556 -0.002 0.000 0.273 430 H C -0.588 174.361 175.328 -0.632 0.000 1.205 430 H CA -0.524 55.232 56.048 -0.486 0.000 1.342 430 H CB 0.696 30.181 29.762 -0.462 0.000 1.469 430 H HN 0.611 nan 8.280 nan 0.000 0.487 431 D N 1.864 122.055 120.400 -0.349 0.000 2.344 431 D HA 0.266 4.905 4.640 -0.002 0.000 0.239 431 D C 0.801 177.025 176.300 -0.127 0.000 1.064 431 D CA -0.678 53.223 54.000 -0.166 0.000 0.829 431 D CB 1.194 42.029 40.800 0.059 0.000 1.129 431 D HN 0.668 nan 8.370 nan 0.000 0.506 432 G N 2.068 110.761 108.800 -0.179 0.000 3.863 432 G HA2 0.539 4.497 3.960 -0.002 0.000 0.290 432 G HA3 0.539 4.497 3.960 -0.002 0.000 0.290 432 G C 0.707 175.546 174.900 -0.100 0.000 1.018 432 G CA 0.129 45.127 45.100 -0.169 0.000 0.824 432 G HN 0.908 nan 8.290 nan 0.000 0.507 433 G N 1.346 110.120 108.800 -0.045 0.000 2.725 433 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.220 433 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.220 433 G C 0.958 175.810 174.900 -0.079 0.000 1.357 433 G CA 0.102 45.175 45.100 -0.046 0.000 0.866 433 G HN 0.746 nan 8.290 nan 0.000 0.548 434 K N 0.690 121.049 120.400 -0.068 0.000 2.432 434 K HA -0.000 4.318 4.320 -0.002 0.000 0.196 434 K C 1.864 178.452 176.600 -0.019 0.000 1.038 434 K CA 1.977 58.227 56.287 -0.062 0.000 0.986 434 K CB -0.172 32.295 32.500 -0.054 0.000 0.782 434 K HN 0.882 nan 8.250 nan 0.000 0.485 435 K N 0.335 120.727 120.400 -0.014 0.000 2.487 435 K HA 0.030 4.349 4.320 -0.002 0.000 0.192 435 K C -0.182 176.442 176.600 0.041 0.000 1.027 435 K CA 0.249 56.546 56.287 0.016 0.000 1.054 435 K CB 0.124 32.628 32.500 0.006 0.000 0.824 435 K HN 0.071 nan 8.250 nan 0.000 0.510 436 T N 0.118 114.672 114.554 -0.001 0.000 2.696 436 T HA 0.322 4.671 4.350 -0.002 0.000 0.291 436 T C -1.301 173.357 174.700 -0.070 0.000 1.095 436 T CA -1.093 61.000 62.100 -0.011 0.000 1.026 436 T CB 0.537 69.288 68.868 -0.196 0.000 1.390 436 T HN 0.362 nan 8.240 nan 0.000 0.513 437 W N 1.693 122.779 121.300 -0.356 0.000 2.148 437 W HA 0.455 5.114 4.660 -0.002 0.000 0.347 437 W C -0.797 175.603 176.519 -0.198 0.000 1.288 437 W CA -0.247 56.817 57.345 -0.469 0.000 1.252 437 W CB -0.532 28.295 29.460 -1.055 0.000 1.156 437 W HN 0.745 nan 8.180 nan 0.000 0.580 438 H N 1.053 120.126 119.070 0.005 0.000 2.823 438 H HA 0.408 4.962 4.556 -0.002 0.000 0.332 438 H C -0.981 174.385 175.328 0.064 0.000 0.980 438 H CA -0.049 55.932 56.048 -0.112 0.000 1.286 438 H CB 1.775 31.467 29.762 -0.116 0.000 1.541 438 H HN 0.534 nan 8.280 nan 0.000 0.521 439 S N 3.044 118.693 115.700 -0.084 0.000 2.800 439 S HA 0.913 5.381 4.470 -0.002 0.000 0.293 439 S C -1.674 172.852 174.600 -0.122 0.000 1.209 439 S CA -0.002 58.203 58.200 0.008 0.000 0.884 439 S CB 0.784 64.037 63.200 0.089 0.000 1.244 439 S HN 0.973 nan 8.310 nan 0.000 0.540 440 A N 0.081 122.927 122.820 0.044 0.000 2.606 440 A HA 0.902 5.221 4.320 -0.002 0.000 0.293 440 A C -0.675 176.984 177.584 0.125 0.000 1.082 440 A CA -0.058 51.898 52.037 -0.133 0.000 0.685 440 A CB 0.940 19.838 19.000 -0.171 0.000 1.284 440 A HN 1.465 nan 8.150 nan 0.000 0.408 441 A N 0.041 122.862 122.820 0.002 0.000 2.256 441 A HA 0.872 5.191 4.320 -0.002 0.000 0.318 441 A C -0.048 177.623 177.584 0.146 0.000 1.103 441 A CA -0.366 51.762 52.037 0.150 0.000 0.860 441 A CB 0.738 19.819 19.000 0.134 0.000 1.182 441 A HN 1.011 nan 8.150 nan 0.000 0.501 442 T N 1.042 115.709 114.554 0.189 0.000 2.840 442 T HA 0.622 4.971 4.350 -0.002 0.000 0.287 442 T C -0.298 174.484 174.700 0.137 0.000 0.991 442 T CA 0.079 62.302 62.100 0.205 0.000 0.964 442 T CB 1.298 70.292 68.868 0.211 0.000 0.954 442 T HN 1.099 nan 8.240 nan 0.000 0.438 443 A N 3.479 126.394 122.820 0.158 0.000 2.324 443 A HA 0.874 5.193 4.320 -0.002 0.000 0.330 443 A C -0.685 177.015 177.584 0.193 0.000 1.165 443 A CA -0.633 51.504 52.037 0.166 0.000 0.813 443 A CB 0.326 19.457 19.000 0.218 0.000 1.197 443 A HN 0.760 nan 8.150 nan 0.000 0.484 444 I N 1.477 122.140 120.570 0.154 0.000 2.465 444 I HA 0.447 4.616 4.170 -0.002 0.000 0.291 444 I C -1.253 174.873 176.117 0.015 0.000 1.014 444 I CA -0.044 61.360 61.300 0.172 0.000 1.093 444 I CB 1.633 39.745 38.000 0.186 0.000 1.267 444 I HN 0.563 nan 8.210 nan 0.000 0.431 445 Y N 4.107 124.429 120.300 0.037 0.000 2.446 445 Y HA 0.708 5.257 4.550 -0.002 0.000 0.345 445 Y C -0.267 175.551 175.900 -0.136 0.000 0.984 445 Y CA -0.770 57.350 58.100 0.034 0.000 1.058 445 Y CB 2.080 40.645 38.460 0.175 0.000 1.220 445 Y HN 0.514 nan 8.280 nan 0.000 0.455 446 c N 2.418 120.800 118.600 -0.363 0.000 2.994 446 c HA 0.477 5.045 4.570 -0.002 0.000 0.304 446 c C -0.463 172.838 174.090 -1.315 0.000 1.273 446 c CA -1.304 54.490 56.329 -0.890 0.000 1.537 446 c CB 1.878 44.061 42.510 -0.545 0.000 2.001 446 c HN 0.791 nan 8.230 nan 0.000 0.471 447 L N 2.476 122.654 121.223 -1.741 0.000 2.513 447 L HA 0.407 4.746 4.340 -0.002 0.000 0.272 447 L C -0.239 176.325 176.870 -0.509 0.000 1.187 447 L CA 1.328 55.507 54.840 -1.102 0.000 0.895 447 L CB -0.166 41.442 42.059 -0.751 0.000 1.147 447 L HN 0.717 nan 8.230 nan 0.000 0.483 448 M N 5.093 124.518 119.600 -0.291 0.000 2.265 448 M HA 0.430 4.908 4.480 -0.002 0.000 0.251 448 M C 0.176 176.431 176.300 -0.075 0.000 1.005 448 M CA 0.148 55.347 55.300 -0.168 0.000 0.998 448 M CB 1.250 33.751 32.600 -0.164 0.000 2.070 448 M HN 0.869 nan 8.290 nan 0.000 0.476 449 G N 2.551 111.325 108.800 -0.044 0.000 2.601 449 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.261 449 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.261 449 G C -0.464 174.453 174.900 0.029 0.000 1.289 449 G CA 0.016 45.111 45.100 -0.007 0.000 0.920 449 G HN 1.061 nan 8.290 nan 0.000 0.571 450 S N -1.219 114.504 115.700 0.038 0.000 2.798 450 S HA 1.017 5.486 4.470 -0.002 0.000 0.312 450 S C 0.952 175.592 174.600 0.067 0.000 1.122 450 S CA 0.563 58.801 58.200 0.063 0.000 0.949 450 S CB 1.521 64.749 63.200 0.048 0.000 1.235 450 S HN 3.000 nan 8.310 nan 0.000 0.552 451 G N 0.325 109.172 108.800 0.078 0.000 2.475 451 G HA2 0.042 4.000 3.960 -0.002 0.000 0.223 451 G HA3 0.042 4.000 3.960 -0.002 0.000 0.223 451 G C -1.020 173.941 174.900 0.102 0.000 1.201 451 G CA -0.056 45.088 45.100 0.073 0.000 0.962 451 G HN 1.365 nan 8.290 nan 0.000 0.586 452 Q N -0.881 118.977 119.800 0.096 0.000 2.484 452 Q HA 0.764 5.103 4.340 -0.002 0.000 0.285 452 Q C -0.281 175.794 176.000 0.124 0.000 1.097 452 Q CA -1.078 54.797 55.803 0.121 0.000 0.802 452 Q CB 2.580 31.381 28.738 0.105 0.000 1.444 452 Q HN 1.184 nan 8.270 nan 0.000 0.429 453 L N 1.700 123.016 121.223 0.154 0.000 2.499 453 L HA -0.063 4.275 4.340 -0.002 0.000 0.273 453 L C -0.197 176.775 176.870 0.170 0.000 1.195 453 L CA -0.120 54.830 54.840 0.184 0.000 0.882 453 L CB 0.431 42.607 42.059 0.195 0.000 1.133 453 L HN 0.734 nan 8.230 nan 0.000 0.483 454 L N 5.292 126.624 121.223 0.183 0.000 2.500 454 L HA 0.317 4.656 4.340 -0.002 0.000 0.219 454 L C -0.414 176.626 176.870 0.284 0.000 1.057 454 L CA 0.681 55.611 54.840 0.150 0.000 0.854 454 L CB -0.039 42.045 42.059 0.042 0.000 1.078 454 L HN 0.581 nan 8.230 nan 0.000 0.480 455 W N 0.264 121.649 121.300 0.140 0.000 3.107 455 W HA 0.348 5.006 4.660 -0.002 0.000 0.331 455 W C -0.789 175.865 176.519 0.224 0.000 1.204 455 W CA -1.617 55.810 57.345 0.136 0.000 1.184 455 W CB 1.178 30.693 29.460 0.091 0.000 1.421 455 W HN 0.026 nan 8.180 nan 0.000 0.544 456 D N 0.521 121.052 120.400 0.217 0.000 2.440 456 D HA 0.569 5.208 4.640 -0.002 0.000 0.258 456 D C -0.824 175.482 176.300 0.010 0.000 1.092 456 D CA -0.304 53.768 54.000 0.120 0.000 1.016 456 D CB 1.769 42.574 40.800 0.009 0.000 1.141 456 D HN 0.083 nan 8.370 nan 0.000 0.552 457 T N -0.147 114.454 114.554 0.077 0.000 2.829 457 T HA 0.501 4.850 4.350 -0.002 0.000 0.280 457 T C -0.081 174.613 174.700 -0.011 0.000 0.999 457 T CA -0.737 61.389 62.100 0.043 0.000 0.983 457 T CB 1.449 70.428 68.868 0.185 0.000 0.968 457 T HN 0.480 nan 8.240 nan 0.000 0.446 458 V N 0.471 120.357 119.914 -0.047 0.000 2.864 458 V HA 0.700 4.819 4.120 -0.002 0.000 0.314 458 V C 1.145 177.243 176.094 0.006 0.000 1.073 458 V CA -0.517 61.766 62.300 -0.029 0.000 0.956 458 V CB 1.393 33.175 31.823 -0.068 0.000 1.023 458 V HN 0.940 nan 8.190 nan 0.000 0.435 459 T N -1.035 113.544 114.554 0.042 0.000 2.985 459 T HA 0.229 4.577 4.350 -0.002 0.000 0.266 459 T C 1.675 176.410 174.700 0.057 0.000 1.076 459 T CA 1.439 63.593 62.100 0.090 0.000 1.135 459 T CB -0.356 68.646 68.868 0.224 0.000 0.890 459 T HN 2.575 nan 8.240 nan 0.000 0.480 460 G N 0.624 109.440 108.800 0.027 0.000 2.168 460 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.263 460 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.263 460 G C 0.082 174.980 174.900 -0.003 0.000 0.977 460 G CA 0.169 45.266 45.100 -0.006 0.000 0.659 460 G HN 0.771 nan 8.290 nan 0.000 0.533 461 V N 1.088 121.025 119.914 0.039 0.000 2.439 461 V HA 0.523 4.641 4.120 -0.002 0.000 0.282 461 V C -0.019 176.083 176.094 0.014 0.000 1.039 461 V CA -0.431 61.868 62.300 -0.002 0.000 0.913 461 V CB 1.842 33.604 31.823 -0.101 0.000 0.983 461 V HN 0.344 nan 8.190 nan 0.000 0.460 462 D N 4.426 124.832 120.400 0.009 0.000 2.373 462 D HA 0.311 4.950 4.640 -0.002 0.000 0.227 462 D C 0.791 177.120 176.300 0.048 0.000 1.091 462 D CA -0.344 53.667 54.000 0.018 0.000 0.840 462 D CB 1.490 42.300 40.800 0.016 0.000 1.060 462 D HN 0.475 nan 8.370 nan 0.000 0.502 463 M N 2.587 122.194 119.600 0.011 0.000 2.549 463 M HA -0.057 4.422 4.480 -0.002 0.000 0.260 463 M C 1.694 178.037 176.300 0.071 0.000 1.076 463 M CA 0.591 55.895 55.300 0.008 0.000 1.090 463 M CB 0.129 32.548 32.600 -0.301 0.000 1.418 463 M HN 0.507 nan 8.290 nan 0.000 0.486 464 A N 0.405 123.255 122.820 0.050 0.000 2.067 464 A HA 0.123 4.442 4.320 -0.002 0.000 0.217 464 A C 1.221 178.865 177.584 0.099 0.000 1.156 464 A CA 0.442 52.518 52.037 0.065 0.000 0.683 464 A CB -0.264 18.757 19.000 0.036 0.000 0.808 464 A HN 0.350 nan 8.150 nan 0.000 0.455 465 L N 0.000 121.285 121.223 0.103 0.000 2.949 465 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 465 L CA 0.000 54.889 54.840 0.083 0.000 0.813 465 L CB 0.000 42.090 42.059 0.051 0.000 0.961 465 L HN 0.000 nan 8.230 nan 0.000 0.502