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 2cj8_1_A DATA FIRST_RESID 4 DATA SEQUENCE NNLVETTcKN TPNYQLcLKT LLSDKRSATG DITTLALIMV DAIKAKANQA DATA SEQUENCE AVTISKLRHS NPPAAWKGPL KNcAFSYKVI LTASLPEAIE ALTKGDPKFA DATA SEQUENCE EDGMVGSSGD AQEcEEYFKG SKSPFSALNI AVHELSDVGR AIVRNLL 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.518 175.510 0.013 0.000 1.280 4 N CA 0.000 53.052 53.050 0.003 0.000 0.885 4 N CB 0.000 38.489 38.487 0.003 0.000 1.341 5 N N 1.655 120.363 118.700 0.014 0.000 2.058 5 N HA -0.040 4.635 4.740 -0.107 0.000 0.191 5 N C 1.623 177.147 175.510 0.023 0.000 1.037 5 N CA 1.215 54.277 53.050 0.020 0.000 0.848 5 N CB -0.295 38.201 38.487 0.015 0.000 1.021 5 N HN 0.227 nan 8.380 nan 0.000 0.422 6 L N 0.604 121.836 121.223 0.016 0.000 2.131 6 L HA -0.043 4.233 4.340 -0.107 0.000 0.210 6 L C 2.146 179.025 176.870 0.016 0.000 1.092 6 L CA 1.179 56.028 54.840 0.015 0.000 0.759 6 L CB -0.604 41.460 42.059 0.008 0.000 0.903 6 L HN 0.015 nan 8.230 nan 0.000 0.435 7 V N -0.148 119.771 119.914 0.008 0.000 2.237 7 V HA -0.312 3.744 4.120 -0.107 0.000 0.245 7 V C 2.542 178.641 176.094 0.007 0.000 1.046 7 V CA 1.929 64.225 62.300 -0.006 0.000 1.007 7 V CB -0.702 31.107 31.823 -0.023 0.000 0.638 7 V HN 0.626 nan 8.190 nan 0.000 0.445 8 E N 0.173 120.395 120.200 0.036 0.000 2.049 8 E HA -0.270 4.015 4.350 -0.107 0.000 0.198 8 E C 2.167 178.875 176.600 0.180 0.000 1.007 8 E CA 2.411 58.885 56.400 0.123 0.000 0.809 8 E CB -0.394 29.392 29.700 0.144 0.000 0.749 8 E HN 0.575 nan 8.360 nan 0.000 0.450 9 T N -0.110 114.506 114.554 0.103 0.000 2.684 9 T HA -0.163 4.123 4.350 -0.107 0.000 0.267 9 T C 1.888 176.635 174.700 0.080 0.000 1.036 9 T CA 1.918 64.067 62.100 0.081 0.000 1.148 9 T CB -0.676 68.219 68.868 0.045 0.000 0.863 9 T HN 0.309 nan 8.240 nan 0.000 0.436 10 T N 1.162 115.749 114.554 0.055 0.000 2.665 10 T HA -0.162 4.123 4.350 -0.107 0.000 0.268 10 T C 2.243 176.976 174.700 0.056 0.000 1.035 10 T CA 1.431 63.555 62.100 0.039 0.000 1.151 10 T CB -0.743 68.134 68.868 0.014 0.000 0.862 10 T HN 0.449 nan 8.240 nan 0.000 0.438 11 c N 1.128 119.770 118.600 0.070 0.000 2.464 11 c HA 0.101 4.607 4.570 -0.107 0.000 0.278 11 c C 2.663 176.936 174.090 0.305 0.000 1.375 11 c CA -0.010 56.357 56.329 0.063 0.000 1.761 11 c CB -0.604 41.787 42.510 -0.199 0.000 1.944 11 c HN 0.431 nan 8.230 nan 0.000 0.509 12 K N 1.601 122.230 120.400 0.383 0.000 2.209 12 K HA -0.035 4.221 4.320 -0.107 0.000 0.204 12 K C 0.594 177.263 176.600 0.115 0.000 1.048 12 K CA 0.954 57.383 56.287 0.237 0.000 0.940 12 K CB -0.487 32.053 32.500 0.066 0.000 0.729 12 K HN 0.516 nan 8.250 nan 0.000 0.451 13 N N 1.647 120.403 118.700 0.093 0.000 2.597 13 N HA -0.008 4.668 4.740 -0.107 0.000 0.269 13 N C -0.198 175.341 175.510 0.048 0.000 1.204 13 N CA 0.127 53.209 53.050 0.052 0.000 0.947 13 N CB 0.420 38.929 38.487 0.036 0.000 1.258 13 N HN 0.226 nan 8.380 nan 0.000 0.508 14 T N -3.705 110.889 114.554 0.067 0.000 2.883 14 T HA 0.404 4.690 4.350 -0.107 0.000 0.301 14 T C -2.305 172.425 174.700 0.050 0.000 1.158 14 T CA -1.416 60.712 62.100 0.047 0.000 1.007 14 T CB 2.866 71.755 68.868 0.036 0.000 1.186 14 T HN -0.210 nan 8.240 nan 0.000 0.499 15 P HA 0.157 nan 4.420 nan 0.000 0.242 15 P C -0.142 177.174 177.300 0.027 0.000 1.197 15 P CA 0.362 63.475 63.100 0.022 0.000 0.765 15 P CB -0.035 31.666 31.700 0.002 0.000 0.936 16 N N -0.482 118.241 118.700 0.037 0.000 2.751 16 N HA 0.004 4.679 4.740 -0.107 0.000 0.238 16 N C 0.164 175.710 175.510 0.060 0.000 1.351 16 N CA -0.521 52.554 53.050 0.042 0.000 0.751 16 N CB -0.019 38.468 38.487 -0.001 0.000 1.342 16 N HN -0.226 nan 8.380 nan 0.000 0.540 17 Y N 2.167 122.460 120.300 -0.011 0.000 2.151 17 Y HA -0.217 4.268 4.550 -0.109 0.000 0.284 17 Y C 1.833 177.728 175.900 -0.008 0.000 1.166 17 Y CA 2.207 60.302 58.100 -0.009 0.000 1.163 17 Y CB 0.351 38.807 38.460 -0.006 0.000 0.974 17 Y HN 0.541 nan 8.280 nan 0.000 0.511 18 Q N -1.040 118.759 119.800 -0.001 0.000 2.123 18 Q HA -0.141 4.135 4.340 -0.107 0.000 0.199 18 Q C 2.146 178.087 176.000 -0.099 0.000 0.966 18 Q CA 1.389 57.154 55.803 -0.065 0.000 0.845 18 Q CB -0.213 28.546 28.738 0.035 0.000 0.907 18 Q HN 0.486 nan 8.270 nan 0.000 0.439 19 L N 0.013 121.196 121.223 -0.066 0.000 2.131 19 L HA -0.083 4.192 4.340 -0.107 0.000 0.206 19 L C 2.270 179.087 176.870 -0.088 0.000 1.087 19 L CA 1.353 56.157 54.840 -0.061 0.000 0.767 19 L CB -0.678 41.358 42.059 -0.038 0.000 0.917 19 L HN 0.299 nan 8.230 nan 0.000 0.441 20 c N -0.670 117.861 118.600 -0.115 0.000 2.436 20 c HA -0.160 4.346 4.570 -0.107 0.000 0.277 20 c C 2.721 176.714 174.090 -0.162 0.000 1.241 20 c CA 1.045 57.299 56.329 -0.125 0.000 1.721 20 c CB -1.034 41.403 42.510 -0.123 0.000 2.043 20 c HN 0.589 nan 8.230 nan 0.000 0.472 21 L N 0.918 121.979 121.223 -0.269 0.000 2.017 21 L HA -0.164 4.112 4.340 -0.107 0.000 0.208 21 L C 2.859 179.639 176.870 -0.149 0.000 1.073 21 L CA 2.281 56.964 54.840 -0.261 0.000 0.745 21 L CB -0.811 40.994 42.059 -0.423 0.000 0.894 21 L HN 0.494 nan 8.230 nan 0.000 0.432 22 K N -0.534 119.793 120.400 -0.123 0.000 2.097 22 K HA -0.170 4.086 4.320 -0.107 0.000 0.206 22 K C 1.846 178.411 176.600 -0.059 0.000 1.049 22 K CA 1.895 58.138 56.287 -0.073 0.000 0.933 22 K CB -0.029 32.438 32.500 -0.054 0.000 0.717 22 K HN 0.249 nan 8.250 nan 0.000 0.442 23 T N 2.091 116.607 114.554 -0.063 0.000 2.668 23 T HA -0.069 4.217 4.350 -0.107 0.000 0.262 23 T C 1.927 176.599 174.700 -0.046 0.000 1.045 23 T CA 1.426 63.497 62.100 -0.048 0.000 1.152 23 T CB -0.217 68.624 68.868 -0.046 0.000 0.864 23 T HN 0.145 nan 8.240 nan 0.000 0.419 24 L N 0.612 121.800 121.223 -0.058 0.000 2.046 24 L HA -0.015 4.261 4.340 -0.107 0.000 0.208 24 L C 2.471 179.315 176.870 -0.044 0.000 1.077 24 L CA 1.150 55.961 54.840 -0.049 0.000 0.747 24 L CB -0.672 41.353 42.059 -0.056 0.000 0.896 24 L HN 0.228 nan 8.230 nan 0.000 0.432 25 L N -1.002 120.190 121.223 -0.052 0.000 2.465 25 L HA -0.090 4.186 4.340 -0.107 0.000 0.224 25 L C 2.183 179.035 176.870 -0.030 0.000 1.145 25 L CA 0.470 55.286 54.840 -0.040 0.000 0.834 25 L CB -0.268 41.764 42.059 -0.045 0.000 0.944 25 L HN 0.184 nan 8.230 nan 0.000 0.451 26 S N -1.681 114.001 115.700 -0.031 0.000 2.558 26 S HA 0.001 4.407 4.470 -0.107 0.000 0.217 26 S C 0.495 175.083 174.600 -0.020 0.000 0.975 26 S CA 0.072 58.258 58.200 -0.024 0.000 0.912 26 S CB -0.080 63.106 63.200 -0.024 0.000 0.776 26 S HN 0.305 nan 8.310 nan 0.000 0.526 27 D N 1.191 121.578 120.400 -0.021 0.000 2.217 27 D HA 0.404 4.980 4.640 -0.107 0.000 0.243 27 D C 0.847 177.137 176.300 -0.016 0.000 1.054 27 D CA -0.156 53.834 54.000 -0.017 0.000 0.838 27 D CB 1.443 42.233 40.800 -0.018 0.000 1.162 27 D HN 0.060 nan 8.370 nan 0.000 0.472 28 K N 3.501 123.894 120.400 -0.013 0.000 2.281 28 K HA -0.146 4.110 4.320 -0.107 0.000 0.203 28 K C 1.897 178.491 176.600 -0.010 0.000 1.046 28 K CA 1.217 57.497 56.287 -0.011 0.000 0.938 28 K CB -0.510 31.985 32.500 -0.009 0.000 0.737 28 K HN 0.524 nan 8.250 nan 0.000 0.458 29 R N 0.617 121.110 120.500 -0.011 0.000 2.280 29 R HA -0.050 4.226 4.340 -0.107 0.000 0.207 29 R C 2.539 178.833 176.300 -0.011 0.000 1.043 29 R CA 1.327 57.421 56.100 -0.010 0.000 1.006 29 R CB -0.059 30.235 30.300 -0.010 0.000 0.885 29 R HN 0.685 nan 8.270 nan 0.000 0.467 30 S N -0.308 115.384 115.700 -0.013 0.000 2.496 30 S HA 0.060 4.466 4.470 -0.107 0.000 0.224 30 S C 2.042 176.635 174.600 -0.012 0.000 0.996 30 S CA 0.492 58.684 58.200 -0.015 0.000 0.927 30 S CB 0.332 63.520 63.200 -0.021 0.000 0.774 30 S HN 0.293 nan 8.310 nan 0.000 0.524 31 A N 2.467 125.281 122.820 -0.010 0.000 1.873 31 A HA -0.023 4.233 4.320 -0.107 0.000 0.215 31 A C 2.528 180.109 177.584 -0.005 0.000 1.186 31 A CA 2.122 54.154 52.037 -0.007 0.000 0.616 31 A CB -1.417 17.579 19.000 -0.007 0.000 0.823 31 A HN 0.736 nan 8.150 nan 0.000 0.442 32 T N -2.552 111.998 114.554 -0.005 0.000 2.925 32 T HA 0.328 4.613 4.350 -0.107 0.000 0.245 32 T C 1.390 176.088 174.700 -0.004 0.000 1.025 32 T CA 0.468 62.566 62.100 -0.004 0.000 1.149 32 T CB -1.329 67.537 68.868 -0.004 0.000 0.866 32 T HN 0.819 nan 8.240 nan 0.000 0.437 33 G N 3.902 112.698 108.800 -0.005 0.000 2.281 33 G HA2 0.170 4.066 3.960 -0.107 0.000 0.236 33 G HA3 0.170 4.066 3.960 -0.107 0.000 0.236 33 G C -0.076 174.822 174.900 -0.004 0.000 1.053 33 G CA 0.158 45.255 45.100 -0.005 0.000 0.874 33 G HN 0.767 nan 8.290 nan 0.000 0.450 34 D N 1.212 121.610 120.400 -0.003 0.000 2.393 34 D HA 0.015 4.591 4.640 -0.107 0.000 0.246 34 D C 1.574 177.872 176.300 -0.003 0.000 1.275 34 D CA -0.894 53.105 54.000 -0.002 0.000 0.979 34 D CB 0.605 41.404 40.800 -0.001 0.000 1.101 34 D HN 0.213 nan 8.370 nan 0.000 0.505 35 I N -0.885 119.684 120.570 -0.002 0.000 2.614 35 I HA -0.229 3.876 4.170 -0.107 0.000 0.258 35 I C 1.672 177.787 176.117 -0.003 0.000 1.189 35 I CA 1.033 62.332 61.300 -0.002 0.000 1.462 35 I CB -0.039 37.962 38.000 0.000 0.000 1.092 35 I HN 0.398 nan 8.210 nan 0.000 0.442 36 T N -0.112 114.441 114.554 -0.003 0.000 2.821 36 T HA -0.148 4.138 4.350 -0.107 0.000 0.267 36 T C 1.759 176.456 174.700 -0.005 0.000 1.046 36 T CA 1.936 64.034 62.100 -0.004 0.000 1.139 36 T CB -0.244 68.622 68.868 -0.003 0.000 0.871 36 T HN 0.379 nan 8.240 nan 0.000 0.454 37 T N 2.598 117.148 114.554 -0.005 0.000 2.746 37 T HA 0.054 4.339 4.350 -0.107 0.000 0.267 37 T C 1.955 176.650 174.700 -0.009 0.000 1.039 37 T CA 0.806 62.902 62.100 -0.007 0.000 1.142 37 T CB -0.398 68.466 68.868 -0.007 0.000 0.866 37 T HN 0.286 nan 8.240 nan 0.000 0.444 38 L N 0.824 122.041 121.223 -0.010 0.000 2.083 38 L HA -0.100 4.176 4.340 -0.107 0.000 0.209 38 L C 3.100 179.962 176.870 -0.014 0.000 1.083 38 L CA 1.253 56.085 54.840 -0.014 0.000 0.752 38 L CB -0.860 41.191 42.059 -0.014 0.000 0.899 38 L HN 0.244 nan 8.230 nan 0.000 0.433 39 A N 0.491 123.305 122.820 -0.010 0.000 1.883 39 A HA -0.178 4.078 4.320 -0.107 0.000 0.217 39 A C 2.269 179.847 177.584 -0.010 0.000 1.186 39 A CA 1.554 53.585 52.037 -0.010 0.000 0.624 39 A CB -0.724 18.272 19.000 -0.007 0.000 0.822 39 A HN 0.365 nan 8.150 nan 0.000 0.444 40 L N -0.620 120.598 121.223 -0.008 0.000 2.141 40 L HA -0.132 4.144 4.340 -0.107 0.000 0.209 40 L C 2.434 179.298 176.870 -0.009 0.000 1.094 40 L CA 0.887 55.723 54.840 -0.008 0.000 0.763 40 L CB -0.461 41.594 42.059 -0.007 0.000 0.908 40 L HN 0.390 nan 8.230 nan 0.000 0.437 41 I N -0.966 119.597 120.570 -0.011 0.000 2.179 41 I HA -0.336 3.770 4.170 -0.107 0.000 0.242 41 I C 2.593 178.701 176.117 -0.015 0.000 1.088 41 I CA 1.203 62.495 61.300 -0.014 0.000 1.357 41 I CB -0.173 37.817 38.000 -0.017 0.000 1.051 41 I HN 0.289 nan 8.210 nan 0.000 0.409 42 M N 0.666 120.256 119.600 -0.016 0.000 2.065 42 M HA -0.160 4.256 4.480 -0.107 0.000 0.259 42 M C 2.212 178.506 176.300 -0.010 0.000 1.069 42 M CA 1.879 57.169 55.300 -0.017 0.000 1.110 42 M CB -0.452 32.136 32.600 -0.020 0.000 1.328 42 M HN -0.004 nan 8.290 nan 0.000 0.405 43 V N 0.356 120.265 119.914 -0.008 0.000 2.332 43 V HA -0.308 3.748 4.120 -0.107 0.000 0.248 43 V C 1.946 178.040 176.094 0.000 0.000 1.055 43 V CA 2.152 64.450 62.300 -0.003 0.000 1.038 43 V CB -1.067 30.754 31.823 -0.003 0.000 0.651 43 V HN 0.410 nan 8.190 nan 0.000 0.450 44 D N 0.062 120.460 120.400 -0.003 0.000 2.221 44 D HA -0.116 4.460 4.640 -0.107 0.000 0.204 44 D C 2.115 178.414 176.300 -0.001 0.000 0.982 44 D CA 1.517 55.516 54.000 -0.003 0.000 0.857 44 D CB -0.158 40.638 40.800 -0.006 0.000 0.934 44 D HN 0.476 nan 8.370 nan 0.000 0.475 45 A N -0.038 122.780 122.820 -0.003 0.000 1.930 45 A HA -0.018 4.237 4.320 -0.107 0.000 0.215 45 A C 2.278 179.868 177.584 0.010 0.000 1.176 45 A CA 0.436 52.472 52.037 -0.001 0.000 0.632 45 A CB -0.401 18.594 19.000 -0.008 0.000 0.819 45 A HN 0.180 nan 8.150 nan 0.000 0.445 46 I N -0.284 120.295 120.570 0.014 0.000 2.252 46 I HA -0.242 3.864 4.170 -0.107 0.000 0.245 46 I C 2.465 178.611 176.117 0.048 0.000 1.102 46 I CA 1.758 63.078 61.300 0.033 0.000 1.385 46 I CB -0.187 37.829 38.000 0.027 0.000 1.064 46 I HN 0.336 nan 8.210 nan 0.000 0.414 47 K N 1.450 121.869 120.400 0.032 0.000 2.057 47 K HA -0.200 4.056 4.320 -0.107 0.000 0.207 47 K C 2.222 178.836 176.600 0.024 0.000 1.049 47 K CA 1.534 57.840 56.287 0.032 0.000 0.931 47 K CB -0.130 32.379 32.500 0.015 0.000 0.714 47 K HN 0.295 nan 8.250 nan 0.000 0.440 48 A N 1.639 124.466 122.820 0.012 0.000 1.877 48 A HA -0.160 4.096 4.320 -0.107 0.000 0.216 48 A C 1.922 179.503 177.584 -0.005 0.000 1.186 48 A CA 1.546 53.582 52.037 -0.001 0.000 0.620 48 A CB -0.337 18.660 19.000 -0.006 0.000 0.822 48 A HN 0.215 nan 8.150 nan 0.000 0.443 49 K N -0.254 120.154 120.400 0.013 0.000 2.103 49 K HA 0.022 4.278 4.320 -0.107 0.000 0.204 49 K C 2.263 178.871 176.600 0.013 0.000 1.052 49 K CA 1.178 57.473 56.287 0.014 0.000 0.945 49 K CB -0.595 31.933 32.500 0.048 0.000 0.722 49 K HN 0.444 nan 8.250 nan 0.000 0.443 50 A N 1.721 124.595 122.820 0.090 0.000 1.930 50 A HA -0.167 4.088 4.320 -0.107 0.000 0.217 50 A C 1.954 179.541 177.584 0.005 0.000 1.175 50 A CA 1.666 53.815 52.037 0.185 0.000 0.627 50 A CB -0.707 18.473 19.000 0.301 0.000 0.815 50 A HN 0.405 nan 8.150 nan 0.000 0.443 51 N N -0.482 118.213 118.700 -0.009 0.000 2.166 51 N HA -0.207 4.469 4.740 -0.107 0.000 0.186 51 N C 2.080 177.520 175.510 -0.117 0.000 1.019 51 N CA 1.337 54.357 53.050 -0.049 0.000 0.856 51 N CB -0.126 38.343 38.487 -0.031 0.000 0.993 51 N HN 0.818 nan 8.380 nan 0.000 0.426 52 Q N 0.400 120.123 119.800 -0.128 0.000 2.245 52 Q HA 0.062 4.338 4.340 -0.107 0.000 0.201 52 Q C 1.889 177.719 176.000 -0.284 0.000 0.955 52 Q CA 1.043 56.749 55.803 -0.162 0.000 0.870 52 Q CB 0.002 28.676 28.738 -0.107 0.000 0.945 52 Q HN 0.232 nan 8.270 nan 0.000 0.461 53 A N 1.647 124.226 122.820 -0.401 0.000 1.898 53 A HA 0.026 4.282 4.320 -0.107 0.000 0.216 53 A C 2.445 179.592 177.584 -0.728 0.000 1.181 53 A CA 1.504 53.105 52.037 -0.726 0.000 0.620 53 A CB -0.991 17.386 19.000 -1.038 0.000 0.819 53 A HN 0.570 nan 8.150 nan 0.000 0.442 54 A N -0.586 121.921 122.820 -0.522 0.000 1.948 54 A HA -0.051 4.205 4.320 -0.107 0.000 0.220 54 A C 2.215 179.659 177.584 -0.233 0.000 1.177 54 A CA 1.964 53.830 52.037 -0.285 0.000 0.636 54 A CB -0.809 18.122 19.000 -0.114 0.000 0.815 54 A HN 0.391 nan 8.150 nan 0.000 0.449 55 V N -0.863 118.910 119.914 -0.235 0.000 2.407 55 V HA -0.160 3.895 4.120 -0.107 0.000 0.245 55 V C 2.710 178.680 176.094 -0.207 0.000 1.041 55 V CA 2.312 64.502 62.300 -0.184 0.000 1.040 55 V CB -0.976 30.759 31.823 -0.147 0.000 0.671 55 V HN 0.593 nan 8.190 nan 0.000 0.455 56 T N 0.366 114.745 114.554 -0.292 0.000 2.777 56 T HA -0.094 4.192 4.350 -0.107 0.000 0.266 56 T C 1.834 176.355 174.700 -0.299 0.000 1.040 56 T CA 1.584 63.500 62.100 -0.307 0.000 1.141 56 T CB -0.234 68.372 68.868 -0.436 0.000 0.868 56 T HN 0.310 nan 8.240 nan 0.000 0.444 57 I N 0.874 121.200 120.570 -0.406 0.000 2.163 57 I HA -0.206 3.900 4.170 -0.107 0.000 0.243 57 I C 2.801 178.908 176.117 -0.017 0.000 1.085 57 I CA 1.120 62.300 61.300 -0.199 0.000 1.347 57 I CB -0.448 37.441 38.000 -0.186 0.000 1.044 57 I HN 0.241 nan 8.210 nan 0.000 0.408 58 S N 0.602 116.268 115.700 -0.056 0.000 2.356 58 S HA -0.230 4.175 4.470 -0.107 0.000 0.223 58 S C 2.065 176.632 174.600 -0.055 0.000 1.032 58 S CA 1.612 59.785 58.200 -0.044 0.000 1.005 58 S CB -0.119 62.977 63.200 -0.173 0.000 0.867 58 S HN 0.284 nan 8.310 nan 0.000 0.449 59 K N 0.323 120.674 120.400 -0.081 0.000 2.103 59 K HA 0.008 4.264 4.320 -0.107 0.000 0.207 59 K C 2.066 178.714 176.600 0.080 0.000 1.048 59 K CA 1.385 57.654 56.287 -0.030 0.000 0.930 59 K CB -0.240 32.232 32.500 -0.046 0.000 0.716 59 K HN 0.376 nan 8.250 nan 0.000 0.444 60 L N 0.127 121.412 121.223 0.102 0.000 2.072 60 L HA -0.140 4.136 4.340 -0.107 0.000 0.205 60 L C 2.327 179.343 176.870 0.243 0.000 1.079 60 L CA 1.161 56.118 54.840 0.194 0.000 0.752 60 L CB -0.244 41.946 42.059 0.217 0.000 0.906 60 L HN 0.143 nan 8.230 nan 0.000 0.436 61 R N -1.070 119.585 120.500 0.258 0.000 2.148 61 R HA -0.081 4.195 4.340 -0.107 0.000 0.227 61 R C 1.562 177.955 176.300 0.154 0.000 1.103 61 R CA 0.807 57.044 56.100 0.229 0.000 0.983 61 R CB -0.156 30.281 30.300 0.228 0.000 0.874 61 R HN 0.545 nan 8.270 nan 0.000 0.451 62 H N -1.068 118.040 119.070 0.064 0.000 2.586 62 H HA 0.197 4.688 4.556 -0.108 0.000 0.273 62 H C 0.207 175.562 175.328 0.044 0.000 0.997 62 H CA 0.078 56.154 56.048 0.046 0.000 1.177 62 H CB 0.785 30.566 29.762 0.031 0.000 1.471 62 H HN 0.070 nan 8.280 nan 0.000 0.538 63 S N 1.039 116.839 115.700 0.166 0.000 2.525 63 S HA 0.023 4.429 4.470 -0.107 0.000 0.242 63 S C 0.219 174.871 174.600 0.086 0.000 1.164 63 S CA -0.616 57.651 58.200 0.111 0.000 1.154 63 S CB -0.314 62.949 63.200 0.105 0.000 0.875 63 S HN 0.508 nan 8.310 nan 0.000 0.482 64 N N 2.481 121.224 118.700 0.071 0.000 2.648 64 N HA -0.108 4.568 4.740 -0.107 0.000 0.265 64 N C -2.558 172.982 175.510 0.051 0.000 1.100 64 N CA 0.342 53.419 53.050 0.044 0.000 0.715 64 N CB -0.788 37.715 38.487 0.026 0.000 0.881 64 N HN 0.331 nan 8.380 nan 0.000 0.548 65 P HA 0.352 nan 4.420 nan 0.000 0.277 65 P C -2.424 174.892 177.300 0.027 0.000 1.240 65 P CA -0.976 62.197 63.100 0.123 0.000 0.798 65 P CB 0.166 32.008 31.700 0.236 0.000 0.979 66 P HA -0.001 nan 4.420 nan 0.000 0.266 66 P C 0.886 178.161 177.300 -0.043 0.000 1.193 66 P CA 0.126 63.117 63.100 -0.182 0.000 0.770 66 P CB 0.154 31.550 31.700 -0.506 0.000 0.836 67 A N 3.132 125.932 122.820 -0.035 0.000 2.024 67 A HA -0.163 4.093 4.320 -0.107 0.000 0.220 67 A C 2.094 179.706 177.584 0.046 0.000 1.164 67 A CA 2.003 54.046 52.037 0.010 0.000 0.643 67 A CB -1.376 17.621 19.000 -0.006 0.000 0.806 67 A HN 0.583 nan 8.150 nan 0.000 0.451 68 A N -1.896 120.943 122.820 0.032 0.000 1.969 68 A HA -0.090 4.166 4.320 -0.107 0.000 0.218 68 A C 1.719 179.492 177.584 0.316 0.000 1.169 68 A CA 1.244 53.350 52.037 0.115 0.000 0.635 68 A CB -0.586 18.456 19.000 0.071 0.000 0.810 68 A HN 0.720 nan 8.150 nan 0.000 0.445 69 W N 0.053 121.424 121.300 0.117 0.000 3.139 69 W HA 0.230 4.830 4.660 -0.099 0.000 0.260 69 W C 1.935 178.523 176.519 0.115 0.000 1.312 69 W CA 0.070 57.540 57.345 0.207 0.000 1.606 69 W CB -0.127 29.501 29.460 0.280 0.000 1.118 69 W HN 0.445 nan 8.180 nan 0.000 0.675 70 K N 0.121 120.673 120.400 0.253 0.000 2.062 70 K HA -0.032 4.224 4.320 -0.107 0.000 0.205 70 K C 2.264 178.893 176.600 0.048 0.000 1.051 70 K CA 1.695 58.068 56.287 0.143 0.000 0.941 70 K CB -0.495 32.059 32.500 0.090 0.000 0.719 70 K HN 0.038 nan 8.250 nan 0.000 0.440 71 G N 1.436 110.229 108.800 -0.012 0.000 2.453 71 G HA2 -0.153 3.743 3.960 -0.107 0.000 0.215 71 G HA3 -0.153 3.743 3.960 -0.107 0.000 0.215 71 G C -1.020 173.734 174.900 -0.243 0.000 1.201 71 G CA 0.509 45.537 45.100 -0.121 0.000 0.784 71 G HN 0.328 nan 8.290 nan 0.000 0.545 72 P HA -0.036 nan 4.420 nan 0.000 0.216 72 P C 1.984 179.147 177.300 -0.229 0.000 1.150 72 P CA 0.747 63.525 63.100 -0.536 0.000 0.837 72 P CB -0.069 31.003 31.700 -1.046 0.000 0.786 73 L N -0.805 120.430 121.223 0.020 0.000 2.072 73 L HA -0.107 4.168 4.340 -0.107 0.000 0.205 73 L C 2.598 179.553 176.870 0.141 0.000 1.079 73 L CA 1.338 56.304 54.840 0.209 0.000 0.752 73 L CB -0.672 41.554 42.059 0.277 0.000 0.906 73 L HN -0.062 nan 8.230 nan 0.000 0.436 74 K N 0.868 121.304 120.400 0.060 0.000 1.991 74 K HA -0.225 4.031 4.320 -0.107 0.000 0.212 74 K C 1.781 178.414 176.600 0.055 0.000 1.049 74 K CA 2.186 58.502 56.287 0.048 0.000 0.932 74 K CB -0.155 32.339 32.500 -0.010 0.000 0.717 74 K HN 0.376 nan 8.250 nan 0.000 0.441 75 N N -0.212 118.447 118.700 -0.068 0.000 2.104 75 N HA -0.181 4.495 4.740 -0.107 0.000 0.190 75 N C 1.990 177.595 175.510 0.157 0.000 1.024 75 N CA 1.391 54.396 53.050 -0.074 0.000 0.853 75 N CB -0.177 38.009 38.487 -0.501 0.000 1.008 75 N HN 0.277 nan 8.380 nan 0.000 0.424 76 c N 0.760 119.488 118.600 0.212 0.000 2.425 76 c HA -0.005 4.501 4.570 -0.107 0.000 0.277 76 c C 2.979 177.322 174.090 0.421 0.000 1.280 76 c CA 0.428 57.000 56.329 0.405 0.000 1.744 76 c CB -1.227 41.608 42.510 0.541 0.000 1.989 76 c HN 0.482 nan 8.230 nan 0.000 0.491 77 A N -0.375 122.627 122.820 0.304 0.000 1.948 77 A HA -0.250 4.005 4.320 -0.107 0.000 0.220 77 A C 1.938 179.670 177.584 0.248 0.000 1.177 77 A CA 1.910 54.094 52.037 0.245 0.000 0.636 77 A CB -0.772 18.341 19.000 0.188 0.000 0.815 77 A HN 0.593 nan 8.150 nan 0.000 0.449 78 F N 0.389 120.412 119.950 0.122 0.000 2.187 78 F HA -0.041 4.419 4.527 -0.112 0.000 0.295 78 F C 2.650 178.493 175.800 0.072 0.000 1.091 78 F CA 1.532 59.580 58.000 0.081 0.000 1.308 78 F CB -0.147 38.884 39.000 0.052 0.000 1.030 78 F HN 0.185 nan 8.300 nan 0.000 0.487 79 S N -0.393 115.494 115.700 0.311 0.000 2.365 79 S HA -0.258 4.148 4.470 -0.107 0.000 0.225 79 S C 1.759 176.300 174.600 -0.098 0.000 1.039 79 S CA 1.761 60.025 58.200 0.106 0.000 1.033 79 S CB -0.700 62.548 63.200 0.079 0.000 0.887 79 S HN 0.469 nan 8.310 nan 0.000 0.447 80 Y N 1.553 121.897 120.300 0.073 0.000 2.314 80 Y HA -0.026 4.456 4.550 -0.112 0.000 0.293 80 Y C 2.328 178.202 175.900 -0.044 0.000 1.129 80 Y CA 1.160 59.273 58.100 0.022 0.000 1.201 80 Y CB -0.201 38.275 38.460 0.026 0.000 0.999 80 Y HN 0.173 nan 8.280 nan 0.000 0.541 81 K N 0.169 120.564 120.400 -0.008 0.000 2.026 81 K HA -0.165 4.091 4.320 -0.107 0.000 0.208 81 K C 1.843 178.330 176.600 -0.188 0.000 1.048 81 K CA 1.809 58.006 56.287 -0.150 0.000 0.929 81 K CB -0.350 31.947 32.500 -0.337 0.000 0.713 81 K HN 0.125 nan 8.250 nan 0.000 0.439 82 V N 1.729 121.507 119.914 -0.227 0.000 2.287 82 V HA -0.281 3.775 4.120 -0.107 0.000 0.248 82 V C 2.363 178.406 176.094 -0.083 0.000 1.053 82 V CA 1.990 64.205 62.300 -0.142 0.000 1.027 82 V CB -0.449 31.334 31.823 -0.067 0.000 0.646 82 V HN 0.330 nan 8.190 nan 0.000 0.447 83 I N -0.489 120.027 120.570 -0.090 0.000 2.163 83 I HA -0.284 3.822 4.170 -0.107 0.000 0.243 83 I C 2.324 178.429 176.117 -0.021 0.000 1.085 83 I CA 1.831 63.092 61.300 -0.065 0.000 1.347 83 I CB -0.318 37.616 38.000 -0.110 0.000 1.044 83 I HN 0.244 nan 8.210 nan 0.000 0.408 84 L N -0.304 120.918 121.223 -0.002 0.000 2.162 84 L HA -0.093 4.183 4.340 -0.107 0.000 0.205 84 L C 2.474 179.335 176.870 -0.015 0.000 1.086 84 L CA 1.607 56.452 54.840 0.009 0.000 0.778 84 L CB -0.498 41.579 42.059 0.030 0.000 0.928 84 L HN 0.391 nan 8.230 nan 0.000 0.446 85 T N -4.579 109.953 114.554 -0.037 0.000 3.069 85 T HA 0.368 4.653 4.350 -0.107 0.000 0.252 85 T C 1.047 175.725 174.700 -0.038 0.000 1.053 85 T CA 0.452 62.527 62.100 -0.041 0.000 0.964 85 T CB 0.729 69.563 68.868 -0.057 0.000 1.005 85 T HN 0.204 nan 8.240 nan 0.000 0.532 86 A N 1.082 123.879 122.820 -0.038 0.000 1.949 86 A HA 0.512 4.768 4.320 -0.107 0.000 0.200 86 A C 2.281 179.854 177.584 -0.018 0.000 1.832 86 A CA 0.579 52.599 52.037 -0.028 0.000 1.004 86 A CB -0.435 18.546 19.000 -0.031 0.000 1.102 86 A HN 0.327 nan 8.150 nan 0.000 0.595 87 S N 0.645 116.333 115.700 -0.020 0.000 2.356 87 S HA -0.062 4.344 4.470 -0.107 0.000 0.223 87 S C 1.872 176.466 174.600 -0.010 0.000 1.032 87 S CA 1.686 59.877 58.200 -0.014 0.000 1.005 87 S CB -0.443 62.746 63.200 -0.019 0.000 0.867 87 S HN 0.411 nan 8.310 nan 0.000 0.449 88 L N 1.061 122.278 121.223 -0.009 0.000 2.068 88 L HA 0.015 4.290 4.340 -0.107 0.000 0.204 88 L C -0.904 175.963 176.870 -0.005 0.000 1.076 88 L CA 0.832 55.670 54.840 -0.004 0.000 0.753 88 L CB -1.729 40.331 42.059 0.003 0.000 0.910 88 L HN 0.178 nan 8.230 nan 0.000 0.439 89 P HA -0.222 nan 4.420 nan 0.000 0.216 89 P C 1.378 178.674 177.300 -0.006 0.000 1.150 89 P CA 1.411 64.507 63.100 -0.007 0.000 0.843 89 P CB 0.053 31.748 31.700 -0.009 0.000 0.787 90 E N -0.248 119.948 120.200 -0.006 0.000 2.051 90 E HA -0.188 4.098 4.350 -0.107 0.000 0.192 90 E C 1.950 178.548 176.600 -0.003 0.000 0.991 90 E CA 1.243 57.641 56.400 -0.004 0.000 0.799 90 E CB -0.497 29.200 29.700 -0.004 0.000 0.748 90 E HN 0.066 nan 8.360 nan 0.000 0.449 91 A N 0.863 123.681 122.820 -0.004 0.000 1.972 91 A HA -0.145 4.111 4.320 -0.107 0.000 0.219 91 A C 2.105 179.687 177.584 -0.003 0.000 1.169 91 A CA 1.157 53.192 52.037 -0.003 0.000 0.635 91 A CB -0.501 18.497 19.000 -0.003 0.000 0.810 91 A HN 0.318 nan 8.150 nan 0.000 0.446 92 I N -0.444 120.124 120.570 -0.003 0.000 2.286 92 I HA -0.138 3.968 4.170 -0.107 0.000 0.245 92 I C 3.031 179.146 176.117 -0.003 0.000 1.104 92 I CA 1.233 62.531 61.300 -0.004 0.000 1.397 92 I CB -0.618 37.380 38.000 -0.004 0.000 1.072 92 I HN 0.498 nan 8.210 nan 0.000 0.417 93 E N 1.363 121.561 120.200 -0.003 0.000 2.097 93 E HA -0.235 4.050 4.350 -0.107 0.000 0.196 93 E C 2.267 178.865 176.600 -0.002 0.000 1.000 93 E CA 1.829 58.227 56.400 -0.003 0.000 0.804 93 E CB -0.882 28.816 29.700 -0.003 0.000 0.740 93 E HN 0.628 nan 8.360 nan 0.000 0.454 94 A N -0.439 122.379 122.820 -0.002 0.000 2.021 94 A HA 0.308 4.564 4.320 -0.107 0.000 0.216 94 A C 2.438 180.021 177.584 -0.002 0.000 1.163 94 A CA 1.085 53.121 52.037 -0.002 0.000 0.676 94 A CB -0.073 18.927 19.000 -0.001 0.000 0.818 94 A HN 0.421 nan 8.150 nan 0.000 0.453 95 L N -0.973 120.249 121.223 -0.002 0.000 2.095 95 L HA -0.081 4.195 4.340 -0.107 0.000 0.204 95 L C 2.687 179.556 176.870 -0.003 0.000 1.080 95 L CA 1.621 56.459 54.840 -0.003 0.000 0.759 95 L CB -0.695 41.362 42.059 -0.003 0.000 0.914 95 L HN 0.283 nan 8.230 nan 0.000 0.439 96 T N -0.560 113.993 114.554 -0.003 0.000 2.812 96 T HA -0.102 4.183 4.350 -0.107 0.000 0.264 96 T C 1.795 176.494 174.700 -0.002 0.000 1.042 96 T CA 1.903 64.002 62.100 -0.003 0.000 1.140 96 T CB -0.119 68.748 68.868 -0.003 0.000 0.870 96 T HN 0.404 nan 8.240 nan 0.000 0.445 97 K N 0.311 120.710 120.400 -0.002 0.000 2.553 97 K HA 0.632 4.888 4.320 -0.107 0.000 0.205 97 K C 0.846 177.446 176.600 -0.001 0.000 1.168 97 K CA 0.292 56.578 56.287 -0.002 0.000 1.043 97 K CB 0.321 32.821 32.500 -0.002 0.000 0.967 97 K HN 0.415 nan 8.250 nan 0.000 0.585 98 G N -0.477 108.322 108.800 -0.001 0.000 3.407 98 G HA2 0.538 4.434 3.960 -0.107 0.000 0.187 98 G HA3 0.538 4.434 3.960 -0.107 0.000 0.187 98 G C -0.697 174.203 174.900 -0.000 0.000 1.262 98 G CA 0.805 45.905 45.100 -0.001 0.000 0.808 98 G HN 0.672 nan 8.290 nan 0.000 0.687 99 D N -0.324 120.076 120.400 -0.000 0.000 2.964 99 D HA 0.621 5.197 4.640 -0.107 0.000 0.234 99 D C -1.577 174.723 176.300 -0.000 0.000 1.223 99 D CA -1.013 52.987 54.000 -0.000 0.000 0.889 99 D CB 1.731 42.531 40.800 0.000 0.000 1.609 99 D HN 0.105 nan 8.370 nan 0.000 0.523 100 P HA -0.388 nan 4.420 nan 0.000 0.221 100 P C 2.366 179.666 177.300 0.000 0.000 0.967 100 P CA 3.708 66.807 63.100 -0.000 0.000 1.038 100 P CB -0.173 31.527 31.700 0.000 0.000 0.731 101 K N -1.492 118.908 120.400 0.001 0.000 2.162 101 K HA -0.343 3.913 4.320 -0.107 0.000 0.219 101 K C 2.303 178.904 176.600 0.001 0.000 1.038 101 K CA 3.727 60.014 56.287 0.001 0.000 0.946 101 K CB -2.478 30.023 32.500 0.001 0.000 0.783 101 K HN 0.346 nan 8.250 nan 0.000 0.470 102 F N 0.171 120.122 119.950 0.001 0.000 2.293 102 F HA 0.475 4.938 4.527 -0.107 0.000 0.297 102 F C 3.096 178.896 175.800 -0.000 0.000 1.089 102 F CA 1.601 59.602 58.000 0.001 0.000 1.377 102 F CB -1.303 37.698 39.000 0.000 0.000 1.051 102 F HN 0.672 nan 8.300 nan 0.000 0.511 103 A N 0.356 123.176 122.820 -0.001 0.000 1.883 103 A HA -0.179 4.077 4.320 -0.107 0.000 0.217 103 A C 1.970 179.554 177.584 -0.001 0.000 1.186 103 A CA 2.047 54.083 52.037 -0.002 0.000 0.624 103 A CB -1.168 17.831 19.000 -0.002 0.000 0.822 103 A HN 0.661 nan 8.150 nan 0.000 0.444 104 E N 0.369 120.568 120.200 -0.001 0.000 2.085 104 E HA -0.249 4.037 4.350 -0.107 0.000 0.194 104 E C 1.379 177.979 176.600 0.001 0.000 0.994 104 E CA 1.931 58.331 56.400 0.000 0.000 0.801 104 E CB -0.359 29.342 29.700 0.001 0.000 0.743 104 E HN 0.577 nan 8.360 nan 0.000 0.453 105 D N -0.401 120.000 120.400 0.002 0.000 2.092 105 D HA -0.122 4.454 4.640 -0.107 0.000 0.193 105 D C 1.891 178.192 176.300 0.001 0.000 0.994 105 D CA 1.733 55.735 54.000 0.002 0.000 0.828 105 D CB -0.774 40.028 40.800 0.003 0.000 0.963 105 D HN 0.402 nan 8.370 nan 0.000 0.450 106 G N 0.012 108.812 108.800 -0.000 0.000 2.432 106 G HA2 -0.227 3.669 3.960 -0.107 0.000 0.219 106 G HA3 -0.227 3.669 3.960 -0.107 0.000 0.219 106 G C 1.427 176.325 174.900 -0.003 0.000 1.135 106 G CA 0.557 45.655 45.100 -0.003 0.000 0.767 106 G HN 0.139 nan 8.290 nan 0.000 0.550 107 M N 0.204 119.803 119.600 -0.002 0.000 2.288 107 M HA 0.088 4.504 4.480 -0.107 0.000 0.266 107 M C 2.666 178.968 176.300 0.004 0.000 1.072 107 M CA 0.533 55.833 55.300 -0.001 0.000 1.132 107 M CB -0.491 32.106 32.600 -0.004 0.000 1.386 107 M HN 0.103 nan 8.290 nan 0.000 0.432 108 V N 0.521 120.438 119.914 0.006 0.000 2.358 108 V HA -0.159 3.897 4.120 -0.107 0.000 0.246 108 V C 2.644 178.745 176.094 0.012 0.000 1.047 108 V CA 2.125 64.432 62.300 0.012 0.000 1.035 108 V CB -1.471 30.357 31.823 0.010 0.000 0.658 108 V HN 0.538 nan 8.190 nan 0.000 0.452 109 G N 0.245 109.047 108.800 0.004 0.000 2.421 109 G HA2 -0.268 3.628 3.960 -0.107 0.000 0.216 109 G HA3 -0.268 3.628 3.960 -0.107 0.000 0.216 109 G C 1.881 176.774 174.900 -0.013 0.000 1.171 109 G CA 1.336 46.434 45.100 -0.002 0.000 0.775 109 G HN 0.635 nan 8.290 nan 0.000 0.543 110 S N 0.223 115.914 115.700 -0.015 0.000 2.402 110 S HA -0.087 4.318 4.470 -0.107 0.000 0.229 110 S C 2.394 176.990 174.600 -0.006 0.000 1.021 110 S CA 1.686 59.867 58.200 -0.033 0.000 0.974 110 S CB -0.428 62.761 63.200 -0.019 0.000 0.800 110 S HN 0.317 nan 8.310 nan 0.000 0.484 111 S N 1.792 117.513 115.700 0.036 0.000 2.355 111 S HA 0.039 4.445 4.470 -0.107 0.000 0.222 111 S C 2.079 176.743 174.600 0.106 0.000 1.031 111 S CA 1.409 59.682 58.200 0.121 0.000 0.993 111 S CB -1.295 61.979 63.200 0.123 0.000 0.859 111 S HN 0.718 nan 8.310 nan 0.000 0.453 112 G N 1.107 109.930 108.800 0.039 0.000 2.418 112 G HA2 -0.193 3.703 3.960 -0.107 0.000 0.217 112 G HA3 -0.193 3.703 3.960 -0.107 0.000 0.217 112 G C 1.281 176.158 174.900 -0.039 0.000 1.158 112 G CA 1.059 46.156 45.100 -0.006 0.000 0.771 112 G HN 0.517 nan 8.290 nan 0.000 0.545 113 D N 0.922 121.292 120.400 -0.050 0.000 2.117 113 D HA -0.052 4.523 4.640 -0.107 0.000 0.197 113 D C 2.859 179.087 176.300 -0.120 0.000 0.987 113 D CA 1.210 55.157 54.000 -0.088 0.000 0.829 113 D CB -0.217 40.502 40.800 -0.135 0.000 0.961 113 D HN 0.306 nan 8.370 nan 0.000 0.460 114 A N 0.868 123.624 122.820 -0.107 0.000 1.898 114 A HA -0.207 4.049 4.320 -0.107 0.000 0.216 114 A C 2.162 179.760 177.584 0.024 0.000 1.181 114 A CA 1.289 53.321 52.037 -0.008 0.000 0.620 114 A CB -0.591 18.469 19.000 0.101 0.000 0.819 114 A HN 0.178 nan 8.150 nan 0.000 0.442 115 Q N -0.618 119.150 119.800 -0.052 0.000 2.050 115 Q HA -0.211 4.064 4.340 -0.107 0.000 0.202 115 Q C 2.046 177.955 176.000 -0.152 0.000 0.980 115 Q CA 1.724 57.441 55.803 -0.144 0.000 0.840 115 Q CB -0.176 28.425 28.738 -0.229 0.000 0.898 115 Q HN 0.765 nan 8.270 nan 0.000 0.424 116 E N -0.264 119.839 120.200 -0.162 0.000 2.097 116 E HA -0.247 4.039 4.350 -0.107 0.000 0.196 116 E C 2.195 178.543 176.600 -0.420 0.000 1.000 116 E CA 1.207 57.435 56.400 -0.286 0.000 0.804 116 E CB -0.240 29.345 29.700 -0.192 0.000 0.740 116 E HN 0.407 nan 8.360 nan 0.000 0.454 117 c N 1.111 119.650 118.600 -0.102 0.000 2.432 117 c HA -0.137 4.369 4.570 -0.107 0.000 0.277 117 c C 2.663 176.812 174.090 0.099 0.000 1.249 117 c CA 1.356 57.765 56.329 0.133 0.000 1.725 117 c CB -0.565 42.156 42.510 0.352 0.000 2.028 117 c HN 0.409 nan 8.230 nan 0.000 0.477 118 E N 1.030 121.259 120.200 0.049 0.000 2.051 118 E HA -0.194 4.091 4.350 -0.107 0.000 0.192 118 E C 2.020 178.631 176.600 0.018 0.000 0.991 118 E CA 1.967 58.403 56.400 0.060 0.000 0.799 118 E CB -0.559 29.133 29.700 -0.014 0.000 0.748 118 E HN 0.735 nan 8.360 nan 0.000 0.449 119 E N -0.982 119.135 120.200 -0.138 0.000 2.147 119 E HA -0.237 4.049 4.350 -0.107 0.000 0.199 119 E C 1.820 178.299 176.600 -0.202 0.000 1.005 119 E CA 1.302 57.584 56.400 -0.196 0.000 0.810 119 E CB -0.318 29.210 29.700 -0.287 0.000 0.736 119 E HN 0.430 nan 8.360 nan 0.000 0.460 120 Y N -0.933 119.285 120.300 -0.137 0.000 2.315 120 Y HA -0.173 4.338 4.550 -0.064 0.000 0.288 120 Y C 1.693 177.389 175.900 -0.341 0.000 1.154 120 Y CA 0.833 58.768 58.100 -0.276 0.000 1.229 120 Y CB -0.338 37.852 38.460 -0.448 0.000 0.980 120 Y HN 0.083 nan 8.280 nan 0.000 0.540 121 F N -0.133 119.851 119.950 0.057 0.000 2.743 121 F HA 0.126 4.576 4.527 -0.129 0.000 0.297 121 F C 1.234 177.046 175.800 0.019 0.000 1.131 121 F CA -0.420 57.587 58.000 0.011 0.000 1.426 121 F CB -0.344 38.584 39.000 -0.120 0.000 1.116 121 F HN -0.304 nan 8.300 nan 0.000 0.583 122 K N 0.710 121.193 120.400 0.138 0.000 2.513 122 K HA 0.147 4.403 4.320 -0.107 0.000 0.275 122 K C 1.209 177.862 176.600 0.088 0.000 1.025 122 K CA 1.314 57.649 56.287 0.079 0.000 1.125 122 K CB -0.252 32.263 32.500 0.024 0.000 0.843 122 K HN 0.450 nan 8.250 nan 0.000 0.486 123 G N 1.533 110.382 108.800 0.080 0.000 2.175 123 G HA2 -0.257 3.639 3.960 -0.107 0.000 0.244 123 G HA3 -0.257 3.639 3.960 -0.107 0.000 0.244 123 G C -0.038 174.924 174.900 0.104 0.000 0.982 123 G CA 0.240 45.386 45.100 0.077 0.000 0.641 123 G HN 0.938 nan 8.290 nan 0.000 0.527 124 S N -1.435 114.352 115.700 0.145 0.000 2.688 124 S HA 0.711 5.117 4.470 -0.107 0.000 0.275 124 S C -0.827 173.886 174.600 0.189 0.000 1.175 124 S CA 0.186 58.502 58.200 0.193 0.000 0.818 124 S CB 1.651 65.029 63.200 0.298 0.000 1.157 124 S HN 0.821 nan 8.310 nan 0.000 0.482 125 K N 1.276 121.813 120.400 0.229 0.000 2.276 125 K HA 0.509 4.765 4.320 -0.107 0.000 0.283 125 K C -0.576 176.084 176.600 0.099 0.000 1.044 125 K CA 0.043 56.432 56.287 0.170 0.000 0.944 125 K CB 1.135 33.750 32.500 0.192 0.000 1.012 125 K HN 0.488 nan 8.250 nan 0.000 0.472 126 S N 6.202 121.794 115.700 -0.180 0.000 2.410 126 S HA 0.322 4.728 4.470 -0.107 0.000 0.304 126 S C -1.514 172.597 174.600 -0.815 0.000 1.095 126 S CA -1.598 56.175 58.200 -0.712 0.000 1.089 126 S CB 0.596 63.527 63.200 -0.447 0.000 0.968 126 S HN 0.635 nan 8.310 nan 0.000 0.480 127 P HA 0.007 nan 4.420 nan 0.000 0.222 127 P C 0.081 177.179 177.300 -0.336 0.000 1.147 127 P CA 0.952 63.583 63.100 -0.782 0.000 0.790 127 P CB -0.215 30.763 31.700 -1.203 0.000 0.780 128 F N -3.169 116.518 119.950 -0.437 0.000 2.566 128 F HA 0.567 5.040 4.527 -0.091 0.000 0.352 128 F C 1.229 176.929 175.800 -0.166 0.000 1.534 128 F CA -0.880 56.976 58.000 -0.241 0.000 1.097 128 F CB -0.732 38.139 39.000 -0.216 0.000 1.488 128 F HN -0.374 nan 8.300 nan 0.000 0.562 129 S N 1.106 116.691 115.700 -0.193 0.000 2.368 129 S HA -0.098 4.308 4.470 -0.107 0.000 0.225 129 S C 2.303 176.895 174.600 -0.012 0.000 1.030 129 S CA 1.779 59.895 58.200 -0.139 0.000 0.999 129 S CB -0.177 62.947 63.200 -0.127 0.000 0.844 129 S HN 0.705 nan 8.310 nan 0.000 0.459 130 A N 1.042 123.870 122.820 0.013 0.000 1.972 130 A HA 0.057 4.313 4.320 -0.107 0.000 0.219 130 A C 2.142 179.768 177.584 0.070 0.000 1.169 130 A CA 1.156 53.215 52.037 0.037 0.000 0.635 130 A CB -0.612 18.403 19.000 0.025 0.000 0.810 130 A HN 0.561 nan 8.150 nan 0.000 0.446 131 L N -0.734 120.551 121.223 0.103 0.000 2.072 131 L HA -0.181 4.095 4.340 -0.107 0.000 0.205 131 L C 2.320 179.314 176.870 0.207 0.000 1.079 131 L CA 1.530 56.447 54.840 0.129 0.000 0.752 131 L CB -0.619 41.502 42.059 0.103 0.000 0.906 131 L HN 0.500 nan 8.230 nan 0.000 0.436 132 N N 0.214 119.066 118.700 0.253 0.000 2.120 132 N HA -0.181 4.494 4.740 -0.107 0.000 0.188 132 N C 1.913 177.549 175.510 0.210 0.000 1.024 132 N CA 1.124 54.341 53.050 0.278 0.000 0.852 132 N CB -0.063 38.537 38.487 0.189 0.000 1.003 132 N HN 0.250 nan 8.380 nan 0.000 0.424 133 I N 1.054 121.714 120.570 0.149 0.000 2.226 133 I HA -0.234 3.872 4.170 -0.107 0.000 0.245 133 I C 2.497 178.707 176.117 0.155 0.000 1.100 133 I CA 0.718 62.119 61.300 0.168 0.000 1.374 133 I CB -0.377 37.688 38.000 0.107 0.000 1.057 133 I HN 0.174 nan 8.210 nan 0.000 0.413 134 A N 0.558 123.444 122.820 0.111 0.000 1.877 134 A HA -0.148 4.107 4.320 -0.107 0.000 0.216 134 A C 2.428 180.059 177.584 0.079 0.000 1.186 134 A CA 1.741 53.823 52.037 0.074 0.000 0.620 134 A CB -0.958 18.078 19.000 0.060 0.000 0.822 134 A HN 0.236 nan 8.150 nan 0.000 0.443 135 V N -0.048 119.949 119.914 0.137 0.000 2.343 135 V HA -0.294 3.762 4.120 -0.107 0.000 0.247 135 V C 2.520 178.682 176.094 0.112 0.000 1.051 135 V CA 2.580 64.967 62.300 0.145 0.000 1.036 135 V CB -1.089 30.885 31.823 0.252 0.000 0.654 135 V HN 0.911 nan 8.190 nan 0.000 0.451 136 H N 0.792 119.898 119.070 0.060 0.000 2.299 136 H HA -0.141 4.396 4.556 -0.031 0.000 0.302 136 H C 2.199 177.541 175.328 0.023 0.000 1.078 136 H CA 2.315 58.382 56.048 0.031 0.000 1.323 136 H CB -0.161 29.618 29.762 0.028 0.000 1.381 136 H HN 0.503 nan 8.280 nan 0.000 0.498 137 E N 0.142 120.123 120.200 -0.365 0.000 2.106 137 E HA -0.094 4.192 4.350 -0.107 0.000 0.192 137 E C 2.444 178.938 176.600 -0.177 0.000 0.984 137 E CA 1.013 57.203 56.400 -0.350 0.000 0.806 137 E CB -0.000 29.609 29.700 -0.151 0.000 0.750 137 E HN 0.464 nan 8.360 nan 0.000 0.458 138 L N 0.716 121.886 121.223 -0.089 0.000 2.083 138 L HA -0.182 4.094 4.340 -0.107 0.000 0.209 138 L C 2.465 179.302 176.870 -0.055 0.000 1.083 138 L CA 0.838 55.647 54.840 -0.053 0.000 0.752 138 L CB -0.238 41.811 42.059 -0.017 0.000 0.899 138 L HN 0.048 nan 8.230 nan 0.000 0.433 139 S N -0.699 114.964 115.700 -0.061 0.000 2.406 139 S HA -0.147 4.259 4.470 -0.107 0.000 0.228 139 S C 1.459 176.024 174.600 -0.059 0.000 1.020 139 S CA 1.021 59.196 58.200 -0.041 0.000 0.965 139 S CB -0.161 63.030 63.200 -0.015 0.000 0.798 139 S HN 0.411 nan 8.310 nan 0.000 0.488 140 D N 1.171 121.500 120.400 -0.118 0.000 2.097 140 D HA -0.028 4.548 4.640 -0.107 0.000 0.197 140 D C 2.060 178.320 176.300 -0.066 0.000 0.984 140 D CA 0.629 54.565 54.000 -0.107 0.000 0.826 140 D CB -0.549 40.132 40.800 -0.199 0.000 0.973 140 D HN 0.102 nan 8.370 nan 0.000 0.460 141 V N 0.917 120.789 119.914 -0.069 0.000 2.252 141 V HA -0.250 3.806 4.120 -0.107 0.000 0.249 141 V C 2.502 178.578 176.094 -0.029 0.000 1.056 141 V CA 2.239 64.514 62.300 -0.042 0.000 1.022 141 V CB -1.100 30.696 31.823 -0.045 0.000 0.641 141 V HN 0.295 nan 8.190 nan 0.000 0.445 142 G N -0.727 108.054 108.800 -0.031 0.000 2.476 142 G HA2 -0.312 3.584 3.960 -0.107 0.000 0.218 142 G HA3 -0.312 3.584 3.960 -0.107 0.000 0.218 142 G C 1.693 176.585 174.900 -0.014 0.000 1.164 142 G CA 1.114 46.202 45.100 -0.020 0.000 0.768 142 G HN 0.439 nan 8.290 nan 0.000 0.560 143 R N 0.461 120.951 120.500 -0.016 0.000 2.094 143 R HA -0.095 4.180 4.340 -0.107 0.000 0.239 143 R C 3.038 179.335 176.300 -0.005 0.000 1.137 143 R CA 1.598 57.693 56.100 -0.009 0.000 0.943 143 R CB -0.456 29.839 30.300 -0.008 0.000 0.850 143 R HN 0.366 nan 8.270 nan 0.000 0.433 144 A N 0.613 123.430 122.820 -0.006 0.000 1.972 144 A HA -0.124 4.132 4.320 -0.107 0.000 0.219 144 A C 2.123 179.708 177.584 0.002 0.000 1.169 144 A CA 1.218 53.255 52.037 -0.000 0.000 0.635 144 A CB -0.458 18.543 19.000 0.002 0.000 0.810 144 A HN 0.223 nan 8.150 nan 0.000 0.446 145 I N -0.643 119.926 120.570 -0.002 0.000 2.163 145 I HA -0.184 3.922 4.170 -0.107 0.000 0.240 145 I C 2.312 178.429 176.117 -0.000 0.000 1.081 145 I CA 1.096 62.396 61.300 -0.001 0.000 1.353 145 I CB -0.467 37.529 38.000 -0.006 0.000 1.054 145 I HN 0.127 nan 8.210 nan 0.000 0.407 146 V N 0.829 120.741 119.914 -0.002 0.000 2.392 146 V HA -0.284 3.772 4.120 -0.107 0.000 0.249 146 V C 2.530 178.624 176.094 0.001 0.000 1.059 146 V CA 1.769 64.068 62.300 -0.001 0.000 1.051 146 V CB -0.837 30.985 31.823 -0.002 0.000 0.658 146 V HN 0.387 nan 8.190 nan 0.000 0.455 147 R N -0.028 120.473 120.500 0.001 0.000 2.285 147 R HA -0.104 4.172 4.340 -0.107 0.000 0.213 147 R C 1.983 178.286 176.300 0.004 0.000 1.068 147 R CA 1.238 57.339 56.100 0.003 0.000 1.004 147 R CB -0.240 30.062 30.300 0.003 0.000 0.873 147 R HN 0.704 nan 8.270 nan 0.000 0.467 148 N N -0.022 118.681 118.700 0.005 0.000 2.106 148 N HA -0.141 4.535 4.740 -0.107 0.000 0.188 148 N C 1.638 177.151 175.510 0.004 0.000 1.029 148 N CA 0.916 53.969 53.050 0.005 0.000 0.848 148 N CB -0.039 38.452 38.487 0.007 0.000 1.007 148 N HN 0.091 nan 8.380 nan 0.000 0.423 149 L N 1.546 122.770 121.223 0.003 0.000 1.990 149 L HA -0.169 4.107 4.340 -0.107 0.000 0.213 149 L C 0.924 177.796 176.870 0.002 0.000 1.072 149 L CA 0.766 55.607 54.840 0.002 0.000 0.755 149 L CB -0.816 41.243 42.059 0.001 0.000 0.889 149 L HN 0.179 nan 8.230 nan 0.000 0.432 150 L N 0.000 121.224 121.223 0.002 0.000 2.949 150 L HA 0.000 4.276 4.340 -0.107 0.000 0.249 150 L CA 0.000 54.841 54.840 0.002 0.000 0.813 150 L CB 0.000 42.060 42.059 0.002 0.000 0.961 150 L HN 0.000 nan 8.230 nan 0.000 0.502