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 2w1q_1_A DATA FIRST_RESID 807 DATA SEQUENCE NPSLIRSESW QVYEGNEANL LDGDDNTGVW YKTLNGDTSL AGEFIGLDLG DATA SEQUENCE KEIKLDGIRF VIGKNGGGSS DKWNKFKLEY SLDNESWTTI KEYDKTGAPA DATA SEQUENCE GKDVIEESFE TPISAKYIRL TNMENINKWL TFSEFAIVSD 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 807 N HA 0.000 nan 4.740 nan 0.000 0.220 807 N C 0.000 175.524 175.510 0.023 0.000 1.280 807 N CA 0.000 53.063 53.050 0.021 0.000 0.885 807 N CB 0.000 38.496 38.487 0.016 0.000 1.341 808 P HA 0.280 nan 4.420 nan 0.000 0.269 808 P C -0.558 176.765 177.300 0.038 0.000 1.209 808 P CA -0.084 63.038 63.100 0.036 0.000 0.776 808 P CB 0.869 32.606 31.700 0.062 0.000 0.876 809 S N 1.227 116.947 115.700 0.034 0.000 2.634 809 S HA 0.597 4.698 4.470 -0.616 0.000 0.296 809 S C -0.699 173.914 174.600 0.020 0.000 1.104 809 S CA -0.975 57.244 58.200 0.032 0.000 0.920 809 S CB 0.998 64.219 63.200 0.035 0.000 1.111 809 S HN 0.305 nan 8.310 nan 0.000 0.493 810 L N 1.994 123.216 121.223 -0.002 0.000 2.349 810 L HA 0.625 4.595 4.340 -0.616 0.000 0.275 810 L C -0.537 176.314 176.870 -0.031 0.000 1.115 810 L CA -0.433 54.370 54.840 -0.061 0.000 0.820 810 L CB 0.513 42.533 42.059 -0.064 0.000 1.135 810 L HN 0.755 nan 8.230 nan 0.000 0.445 811 I N 2.152 122.693 120.570 -0.048 0.000 2.509 811 I HA 0.879 4.679 4.170 -0.616 0.000 0.293 811 I C -0.860 175.196 176.117 -0.101 0.000 1.020 811 I CA -0.822 60.494 61.300 0.027 0.000 1.088 811 I CB 1.951 40.069 38.000 0.197 0.000 1.267 811 I HN 0.717 nan 8.210 nan 0.000 0.430 812 R N 2.372 122.692 120.500 -0.300 0.000 2.733 812 R HA 0.487 4.457 4.340 -0.616 0.000 0.272 812 R C -1.310 174.173 176.300 -1.362 0.000 1.029 812 R CA -0.849 54.701 56.100 -0.917 0.000 0.888 812 R CB 0.371 30.177 30.300 -0.824 0.000 1.251 812 R HN 0.517 nan 8.270 nan 0.000 0.464 813 S N 0.816 115.239 115.700 -2.129 0.000 2.575 813 S HA -0.020 4.081 4.470 -0.616 0.000 0.295 813 S C 0.407 174.325 174.600 -1.137 0.000 1.267 813 S CA -0.044 57.124 58.200 -1.721 0.000 1.074 813 S CB 0.278 62.381 63.200 -1.828 0.000 0.829 813 S HN 0.632 nan 8.310 nan 0.000 0.497 814 E N 2.048 121.880 120.200 -0.615 0.000 2.268 814 E HA -0.124 3.856 4.350 -0.616 0.000 0.195 814 E C 2.023 178.476 176.600 -0.245 0.000 0.995 814 E CA 1.134 57.328 56.400 -0.344 0.000 0.836 814 E CB -0.009 29.574 29.700 -0.195 0.000 0.763 814 E HN 0.782 nan 8.360 nan 0.000 0.491 815 S N -0.024 115.522 115.700 -0.258 0.000 2.453 815 S HA -0.086 4.014 4.470 -0.616 0.000 0.231 815 S C 0.476 175.109 174.600 0.056 0.000 1.005 815 S CA -0.179 57.973 58.200 -0.080 0.000 0.949 815 S CB -0.245 62.934 63.200 -0.034 0.000 0.774 815 S HN 0.150 nan 8.310 nan 0.000 0.510 816 W N 3.090 124.292 121.300 -0.164 0.000 2.193 816 W HA 0.395 4.854 4.660 -0.334 0.000 0.338 816 W C 0.568 177.055 176.519 -0.054 0.000 1.310 816 W CA -1.299 55.956 57.345 -0.151 0.000 1.243 816 W CB -0.309 28.959 29.460 -0.320 0.000 1.165 816 W HN 0.354 nan 8.180 nan 0.000 0.566 817 Q N 0.957 120.861 119.800 0.174 0.000 2.256 817 Q HA 0.363 4.334 4.340 -0.616 0.000 0.257 817 Q C -0.523 175.575 176.000 0.163 0.000 0.936 817 Q CA -0.904 54.958 55.803 0.098 0.000 0.903 817 Q CB 2.046 30.750 28.738 -0.057 0.000 1.263 817 Q HN 0.110 nan 8.270 nan 0.000 0.440 818 V N 3.867 123.867 119.914 0.143 0.000 2.397 818 V HA -0.082 3.668 4.120 -0.616 0.000 0.262 818 V C 0.186 176.264 176.094 -0.026 0.000 1.047 818 V CA 0.317 62.636 62.300 0.031 0.000 1.003 818 V CB -0.552 31.275 31.823 0.006 0.000 1.037 818 V HN 0.779 nan 8.190 nan 0.000 0.480 819 Y N 4.774 124.946 120.300 -0.213 0.000 2.201 819 Y HA 0.191 4.364 4.550 -0.628 0.000 0.292 819 Y C 1.035 176.848 175.900 -0.145 0.000 1.119 819 Y CA 0.903 58.842 58.100 -0.269 0.000 1.127 819 Y CB 0.552 38.692 38.460 -0.533 0.000 1.019 819 Y HN 0.600 nan 8.280 nan 0.000 0.514 820 E N -1.075 118.960 120.200 -0.275 0.000 2.393 820 E HA 0.476 4.456 4.350 -0.616 0.000 0.273 820 E C -0.328 176.231 176.600 -0.069 0.000 0.918 820 E CA -0.336 55.934 56.400 -0.216 0.000 0.773 820 E CB 2.146 31.783 29.700 -0.105 0.000 1.275 820 E HN 0.400 nan 8.360 nan 0.000 0.451 821 G N 1.881 110.640 108.800 -0.067 0.000 2.681 821 G HA2 -0.203 3.387 3.960 -0.616 0.000 0.220 821 G HA3 -0.203 3.387 3.960 -0.616 0.000 0.220 821 G C -0.876 173.989 174.900 -0.059 0.000 1.353 821 G CA -0.152 44.919 45.100 -0.048 0.000 0.872 821 G HN 0.768 nan 8.290 nan 0.000 0.557 822 N N -0.809 117.866 118.700 -0.041 0.000 2.396 822 N HA 0.290 4.660 4.740 -0.616 0.000 0.275 822 N C 0.528 176.035 175.510 -0.004 0.000 1.218 822 N CA -0.032 53.002 53.050 -0.027 0.000 0.812 822 N CB 1.556 40.035 38.487 -0.013 0.000 1.592 822 N HN 0.667 nan 8.380 nan 0.000 0.480 823 E N 0.810 121.021 120.200 0.018 0.000 2.204 823 E HA -0.086 3.895 4.350 -0.616 0.000 0.194 823 E C 1.644 178.281 176.600 0.062 0.000 0.989 823 E CA 1.271 57.707 56.400 0.060 0.000 0.824 823 E CB -0.054 29.707 29.700 0.101 0.000 0.756 823 E HN 0.705 nan 8.360 nan 0.000 0.477 824 A N 1.879 124.725 122.820 0.043 0.000 2.024 824 A HA -0.212 3.738 4.320 -0.616 0.000 0.220 824 A C 1.720 179.334 177.584 0.050 0.000 1.164 824 A CA 1.225 53.288 52.037 0.043 0.000 0.643 824 A CB -0.390 18.628 19.000 0.030 0.000 0.806 824 A HN 0.138 nan 8.150 nan 0.000 0.451 825 N N 0.066 118.793 118.700 0.045 0.000 2.430 825 N HA -0.074 4.296 4.740 -0.616 0.000 0.186 825 N C 1.207 176.764 175.510 0.077 0.000 1.032 825 N CA 0.880 53.958 53.050 0.046 0.000 0.893 825 N CB -0.405 38.100 38.487 0.029 0.000 0.957 825 N HN 0.560 nan 8.380 nan 0.000 0.442 826 L N -0.310 120.982 121.223 0.115 0.000 2.599 826 L HA 0.119 4.090 4.340 -0.616 0.000 0.230 826 L C 0.924 177.903 176.870 0.180 0.000 1.141 826 L CA 0.404 55.359 54.840 0.193 0.000 0.877 826 L CB 0.074 42.302 42.059 0.281 0.000 1.009 826 L HN 0.095 nan 8.230 nan 0.000 0.447 827 L N -0.857 120.435 121.223 0.116 0.000 3.259 827 L HA 0.103 4.073 4.340 -0.616 0.000 0.292 827 L C 0.905 177.818 176.870 0.073 0.000 1.219 827 L CA -0.121 54.779 54.840 0.101 0.000 1.035 827 L CB 0.321 42.429 42.059 0.083 0.000 1.424 827 L HN 0.113 nan 8.230 nan 0.000 0.603 828 D N -0.082 120.355 120.400 0.061 0.000 2.340 828 D HA 0.032 4.303 4.640 -0.616 0.000 0.220 828 D C 1.434 177.757 176.300 0.038 0.000 1.039 828 D CA 0.657 54.683 54.000 0.043 0.000 0.866 828 D CB 0.291 41.111 40.800 0.034 0.000 0.913 828 D HN 0.167 nan 8.370 nan 0.000 0.523 829 G N 0.537 109.364 108.800 0.045 0.000 2.160 829 G HA2 -0.265 3.325 3.960 -0.616 0.000 0.251 829 G HA3 -0.265 3.325 3.960 -0.616 0.000 0.251 829 G C -0.425 174.489 174.900 0.025 0.000 1.008 829 G CA 0.293 45.416 45.100 0.038 0.000 0.724 829 G HN 0.590 nan 8.290 nan 0.000 0.514 830 D N -0.263 120.150 120.400 0.021 0.000 2.471 830 D HA 0.471 4.742 4.640 -0.616 0.000 0.245 830 D C 0.907 177.209 176.300 0.004 0.000 1.116 830 D CA -0.744 53.261 54.000 0.010 0.000 0.853 830 D CB 0.895 41.700 40.800 0.008 0.000 1.123 830 D HN -0.071 nan 8.370 nan 0.000 0.540 831 D N 2.102 122.499 120.400 -0.005 0.000 2.221 831 D HA -0.130 4.140 4.640 -0.616 0.000 0.204 831 D C 0.964 177.250 176.300 -0.024 0.000 0.982 831 D CA 0.767 54.758 54.000 -0.017 0.000 0.857 831 D CB 0.266 41.054 40.800 -0.020 0.000 0.934 831 D HN 0.384 nan 8.370 nan 0.000 0.475 832 N N -0.119 118.569 118.700 -0.020 0.000 2.461 832 N HA -0.028 4.343 4.740 -0.616 0.000 0.188 832 N C 0.063 175.558 175.510 -0.025 0.000 1.134 832 N CA 0.330 53.364 53.050 -0.026 0.000 0.878 832 N CB 0.296 38.770 38.487 -0.022 0.000 0.972 832 N HN 0.248 nan 8.380 nan 0.000 0.456 833 T N -2.317 112.228 114.554 -0.014 0.000 2.807 833 T HA 0.801 4.781 4.350 -0.616 0.000 0.279 833 T C 0.354 175.053 174.700 -0.002 0.000 0.993 833 T CA -0.831 61.264 62.100 -0.009 0.000 0.970 833 T CB 2.423 71.293 68.868 0.003 0.000 0.950 833 T HN 0.054 nan 8.240 nan 0.000 0.441 834 G N 0.987 109.782 108.800 -0.008 0.000 2.911 834 G HA2 0.702 4.292 3.960 -0.616 0.000 0.299 834 G HA3 0.702 4.292 3.960 -0.616 0.000 0.299 834 G C -1.666 173.232 174.900 -0.003 0.000 1.283 834 G CA -0.820 44.283 45.100 0.007 0.000 0.805 834 G HN 0.895 nan 8.290 nan 0.000 0.548 835 V N -0.525 119.385 119.914 -0.007 0.000 2.971 835 V HA 0.627 4.377 4.120 -0.616 0.000 0.309 835 V C -1.706 174.357 176.094 -0.051 0.000 1.130 835 V CA -0.631 61.617 62.300 -0.087 0.000 0.964 835 V CB 2.554 34.238 31.823 -0.231 0.000 1.029 835 V HN 0.709 nan 8.190 nan 0.000 0.427 836 W N 4.596 125.743 121.300 -0.254 0.000 2.424 836 W HA 0.634 4.915 4.660 -0.631 0.000 0.318 836 W C -1.447 174.971 176.519 -0.168 0.000 1.016 836 W CA -1.749 55.522 57.345 -0.124 0.000 1.268 836 W CB 1.073 30.580 29.460 0.077 0.000 1.297 836 W HN 0.535 nan 8.180 nan 0.000 0.428 837 Y N 4.447 124.887 120.300 0.233 0.000 2.320 837 Y HA 0.229 4.534 4.550 -0.408 0.000 0.334 837 Y C 0.807 176.473 175.900 -0.391 0.000 1.055 837 Y CA -0.598 57.449 58.100 -0.087 0.000 1.143 837 Y CB 1.346 39.666 38.460 -0.232 0.000 1.193 837 Y HN 0.247 nan 8.280 nan 0.000 0.477 838 K N 2.805 122.859 120.400 -0.576 0.000 2.276 838 K HA 0.258 4.208 4.320 -0.616 0.000 0.283 838 K C -0.483 175.663 176.600 -0.757 0.000 1.044 838 K CA -0.456 54.973 56.287 -1.430 0.000 0.944 838 K CB 0.580 32.096 32.500 -1.641 0.000 1.012 838 K HN 0.768 nan 8.250 nan 0.000 0.472 839 T N 2.238 116.364 114.554 -0.714 0.000 2.875 839 T HA 0.357 4.337 4.350 -0.616 0.000 0.284 839 T C 0.746 175.386 174.700 -0.101 0.000 0.995 839 T CA -0.986 60.980 62.100 -0.223 0.000 1.060 839 T CB 0.918 69.749 68.868 -0.061 0.000 0.967 839 T HN 0.451 nan 8.240 nan 0.000 0.476 840 L N 1.289 122.523 121.223 0.019 0.000 2.977 840 L HA 0.421 4.391 4.340 -0.616 0.000 0.175 840 L C 0.845 177.762 176.870 0.077 0.000 1.360 840 L CA -1.263 53.598 54.840 0.035 0.000 1.392 840 L CB -0.191 41.889 42.059 0.034 0.000 2.342 840 L HN 0.743 nan 8.230 nan 0.000 0.524 841 N N 0.744 119.485 118.700 0.068 0.000 2.727 841 N HA -0.184 4.186 4.740 -0.616 0.000 0.249 841 N C 0.583 176.141 175.510 0.081 0.000 1.048 841 N CA 0.953 54.046 53.050 0.072 0.000 0.714 841 N CB -1.370 37.167 38.487 0.083 0.000 0.959 841 N HN 0.980 nan 8.380 nan 0.000 0.544 842 G N 1.164 110.012 108.800 0.081 0.000 2.298 842 G HA2 -0.270 3.321 3.960 -0.616 0.000 0.287 842 G HA3 -0.270 3.321 3.960 -0.616 0.000 0.287 842 G C -0.020 174.954 174.900 0.123 0.000 1.075 842 G CA 0.294 45.447 45.100 0.087 0.000 0.960 842 G HN 0.560 nan 8.290 nan 0.000 0.502 843 D N -1.360 119.151 120.400 0.185 0.000 2.708 843 D HA -0.153 4.118 4.640 -0.616 0.000 0.236 843 D C 0.398 176.830 176.300 0.219 0.000 1.146 843 D CA 1.871 56.052 54.000 0.301 0.000 0.662 843 D CB -1.739 39.223 40.800 0.270 0.000 1.059 843 D HN 0.731 nan 8.370 nan 0.000 0.428 844 T N 0.153 114.810 114.554 0.173 0.000 2.841 844 T HA 0.354 4.334 4.350 -0.616 0.000 0.285 844 T C -0.087 174.725 174.700 0.187 0.000 0.991 844 T CA -0.537 61.660 62.100 0.162 0.000 0.966 844 T CB 2.200 71.143 68.868 0.126 0.000 0.962 844 T HN 0.037 nan 8.240 nan 0.000 0.438 845 S N 4.104 119.943 115.700 0.231 0.000 2.439 845 S HA 0.487 4.587 4.470 -0.616 0.000 0.282 845 S C 0.163 174.930 174.600 0.278 0.000 1.170 845 S CA -0.772 57.626 58.200 0.330 0.000 1.054 845 S CB -0.396 63.106 63.200 0.503 0.000 0.956 845 S HN 0.495 nan 8.310 nan 0.000 0.490 846 L N 3.951 125.311 121.223 0.228 0.000 2.439 846 L HA 0.481 4.451 4.340 -0.616 0.000 0.261 846 L C 1.009 177.938 176.870 0.099 0.000 1.153 846 L CA -0.857 54.067 54.840 0.139 0.000 0.808 846 L CB 0.424 42.546 42.059 0.106 0.000 1.126 846 L HN 0.719 nan 8.230 nan 0.000 0.460 847 A N 1.311 124.158 122.820 0.044 0.000 2.531 847 A HA 0.392 4.342 4.320 -0.616 0.000 0.236 847 A C 1.181 178.756 177.584 -0.015 0.000 1.062 847 A CA 0.706 52.735 52.037 -0.015 0.000 0.760 847 A CB -0.282 18.711 19.000 -0.012 0.000 0.995 847 A HN 1.116 nan 8.150 nan 0.000 0.501 848 G N 1.256 110.021 108.800 -0.058 0.000 2.234 848 G HA2 -0.197 3.393 3.960 -0.616 0.000 0.235 848 G HA3 -0.197 3.393 3.960 -0.616 0.000 0.235 848 G C 0.145 175.070 174.900 0.042 0.000 0.997 848 G CA 0.359 45.437 45.100 -0.037 0.000 0.623 848 G HN 0.893 nan 8.290 nan 0.000 0.514 849 E N -0.016 120.222 120.200 0.063 0.000 2.408 849 E HA 0.533 4.513 4.350 -0.616 0.000 0.259 849 E C 0.114 176.820 176.600 0.176 0.000 1.110 849 E CA 0.561 57.030 56.400 0.115 0.000 0.929 849 E CB 0.352 30.271 29.700 0.366 0.000 0.971 849 E HN 0.766 nan 8.360 nan 0.000 0.438 850 F N -0.301 119.648 119.950 -0.001 0.000 2.686 850 F HA 0.714 4.948 4.527 -0.489 0.000 0.311 850 F C -1.466 174.285 175.800 -0.081 0.000 1.128 850 F CA -1.237 56.771 58.000 0.013 0.000 0.946 850 F CB 1.191 40.051 39.000 -0.234 0.000 1.336 850 F HN 0.354 nan 8.300 nan 0.000 0.457 851 I N 0.888 121.560 120.570 0.170 0.000 2.722 851 I HA 0.801 4.601 4.170 -0.616 0.000 0.292 851 I C -0.623 175.284 176.117 -0.349 0.000 1.267 851 I CA -0.186 60.951 61.300 -0.272 0.000 1.036 851 I CB 1.832 39.464 38.000 -0.614 0.000 1.281 851 I HN 1.222 nan 8.210 nan 0.000 0.423 852 G N 6.253 114.760 108.800 -0.489 0.000 2.512 852 G HA2 0.398 3.988 3.960 -0.616 0.000 0.186 852 G HA3 0.398 3.988 3.960 -0.616 0.000 0.186 852 G C -2.119 172.606 174.900 -0.292 0.000 1.189 852 G CA -0.704 44.102 45.100 -0.491 0.000 0.994 852 G HN 0.573 nan 8.290 nan 0.000 0.506 853 L N 0.896 122.124 121.223 0.008 0.000 2.408 853 L HA 0.509 4.479 4.340 -0.616 0.000 0.268 853 L C -1.508 175.473 176.870 0.185 0.000 0.986 853 L CA -0.884 54.002 54.840 0.077 0.000 0.820 853 L CB 2.338 44.475 42.059 0.130 0.000 1.303 853 L HN 0.547 nan 8.230 nan 0.000 0.411 854 D N 2.828 123.311 120.400 0.140 0.000 2.329 854 D HA 0.281 4.551 4.640 -0.616 0.000 0.232 854 D C 0.501 176.765 176.300 -0.058 0.000 1.088 854 D CA -0.227 53.809 54.000 0.058 0.000 0.835 854 D CB 1.520 42.422 40.800 0.170 0.000 1.078 854 D HN 0.416 nan 8.370 nan 0.000 0.495 855 L N 3.076 124.202 121.223 -0.162 0.000 2.554 855 L HA 0.210 4.180 4.340 -0.616 0.000 0.226 855 L C 1.959 178.765 176.870 -0.106 0.000 1.137 855 L CA 0.477 55.265 54.840 -0.087 0.000 0.863 855 L CB -0.225 41.796 42.059 -0.064 0.000 0.985 855 L HN 0.758 nan 8.230 nan 0.000 0.451 856 G N 1.032 109.730 108.800 -0.170 0.000 2.363 856 G HA2 -0.302 3.288 3.960 -0.616 0.000 0.238 856 G HA3 -0.302 3.288 3.960 -0.616 0.000 0.238 856 G C 0.347 175.180 174.900 -0.112 0.000 1.062 856 G CA 0.544 45.579 45.100 -0.108 0.000 0.629 856 G HN 0.493 nan 8.290 nan 0.000 0.514 857 K N 0.248 120.577 120.400 -0.118 0.000 2.533 857 K HA 0.673 4.623 4.320 -0.616 0.000 0.272 857 K C -0.775 175.765 176.600 -0.098 0.000 0.985 857 K CA -0.730 55.502 56.287 -0.092 0.000 0.876 857 K CB 1.807 34.278 32.500 -0.048 0.000 1.452 857 K HN 0.215 nan 8.250 nan 0.000 0.439 858 E N 2.595 122.752 120.200 -0.071 0.000 2.299 858 E HA 0.218 4.199 4.350 -0.616 0.000 0.272 858 E C -0.466 176.115 176.600 -0.032 0.000 1.043 858 E CA -0.574 55.795 56.400 -0.052 0.000 0.895 858 E CB 0.383 30.065 29.700 -0.031 0.000 1.011 858 E HN 0.527 nan 8.360 nan 0.000 0.432 859 I N 0.423 120.978 120.570 -0.024 0.000 2.934 859 I HA 0.501 4.302 4.170 -0.616 0.000 0.306 859 I C -0.986 175.128 176.117 -0.004 0.000 1.110 859 I CA -1.404 59.890 61.300 -0.009 0.000 1.019 859 I CB 2.046 40.046 38.000 0.001 0.000 1.227 859 I HN 0.240 nan 8.210 nan 0.000 0.434 860 K N 4.091 124.493 120.400 0.003 0.000 2.285 860 K HA 0.533 4.484 4.320 -0.616 0.000 0.286 860 K C -1.098 175.524 176.600 0.037 0.000 1.072 860 K CA -0.378 55.913 56.287 0.006 0.000 0.913 860 K CB 1.210 33.714 32.500 0.006 0.000 1.067 860 K HN 0.464 nan 8.250 nan 0.000 0.479 861 L N 3.403 124.663 121.223 0.062 0.000 2.289 861 L HA 0.172 4.142 4.340 -0.616 0.000 0.285 861 L C 0.704 177.712 176.870 0.230 0.000 1.049 861 L CA -0.411 54.516 54.840 0.145 0.000 0.804 861 L CB 1.196 43.388 42.059 0.221 0.000 1.195 861 L HN 0.665 nan 8.230 nan 0.000 0.428 862 D N 2.164 122.634 120.400 0.116 0.000 2.346 862 D HA 0.191 4.462 4.640 -0.616 0.000 0.206 862 D C 0.773 176.925 176.300 -0.248 0.000 1.001 862 D CA 0.483 54.508 54.000 0.042 0.000 0.871 862 D CB 1.297 42.091 40.800 -0.010 0.000 0.943 862 D HN 0.741 nan 8.370 nan 0.000 0.518 863 G N 0.559 109.141 108.800 -0.364 0.000 2.322 863 G HA2 0.424 4.015 3.960 -0.616 0.000 0.295 863 G HA3 0.424 4.015 3.960 -0.616 0.000 0.295 863 G C -1.882 172.798 174.900 -0.366 0.000 1.369 863 G CA -0.713 43.897 45.100 -0.816 0.000 0.821 863 G HN 0.080 nan 8.290 nan 0.000 0.536 864 I N -2.720 117.621 120.570 -0.382 0.000 2.969 864 I HA 0.954 4.754 4.170 -0.616 0.000 0.307 864 I C -0.628 175.337 176.117 -0.253 0.000 1.149 864 I CA -1.387 59.757 61.300 -0.260 0.000 1.008 864 I CB 2.611 40.328 38.000 -0.471 0.000 1.232 864 I HN 0.684 nan 8.210 nan 0.000 0.435 865 R N 3.565 123.994 120.500 -0.119 0.000 2.539 865 R HA 0.569 4.539 4.340 -0.616 0.000 0.295 865 R C -2.276 174.158 176.300 0.225 0.000 1.138 865 R CA -0.376 55.712 56.100 -0.020 0.000 0.936 865 R CB 0.865 31.170 30.300 0.008 0.000 1.182 865 R HN 0.584 nan 8.270 nan 0.000 0.459 866 F N 3.124 123.035 119.950 -0.064 0.000 2.495 866 F HA 0.472 4.636 4.527 -0.605 0.000 0.327 866 F C -0.030 175.615 175.800 -0.258 0.000 1.103 866 F CA -1.401 56.444 58.000 -0.259 0.000 0.949 866 F CB 2.236 41.125 39.000 -0.184 0.000 1.142 866 F HN 0.029 nan 8.300 nan 0.000 0.457 867 V N 5.274 125.073 119.914 -0.191 0.000 2.350 867 V HA 0.422 4.172 4.120 -0.616 0.000 0.285 867 V C 0.181 176.194 176.094 -0.136 0.000 1.014 867 V CA -0.692 61.537 62.300 -0.119 0.000 0.831 867 V CB 1.232 33.001 31.823 -0.090 0.000 1.000 867 V HN 0.640 nan 8.190 nan 0.000 0.433 868 I N 2.133 122.662 120.570 -0.067 0.000 2.918 868 I HA 1.008 4.809 4.170 -0.616 0.000 0.316 868 I C 0.725 176.719 176.117 -0.205 0.000 1.001 868 I CA -0.063 61.191 61.300 -0.077 0.000 1.142 868 I CB 1.408 39.348 38.000 -0.099 0.000 1.356 868 I HN 0.860 nan 8.210 nan 0.000 0.524 869 G N 2.563 111.129 108.800 -0.390 0.000 2.877 869 G HA2 -0.139 3.452 3.960 -0.616 0.000 0.279 869 G HA3 -0.139 3.452 3.960 -0.616 0.000 0.279 869 G C -0.821 173.916 174.900 -0.271 0.000 1.431 869 G CA 0.192 45.081 45.100 -0.353 0.000 0.883 869 G HN 1.347 nan 8.290 nan 0.000 0.547 870 K N -1.408 118.828 120.400 -0.274 0.000 2.571 870 K HA 0.610 4.560 4.320 -0.616 0.000 0.289 870 K C -0.405 176.062 176.600 -0.223 0.000 1.028 870 K CA -0.762 55.392 56.287 -0.220 0.000 0.895 870 K CB 0.931 33.295 32.500 -0.226 0.000 1.534 870 K HN 0.746 nan 8.250 nan 0.000 0.421 871 N N -0.616 117.980 118.700 -0.173 0.000 2.503 871 N HA 0.419 4.789 4.740 -0.616 0.000 0.267 871 N C 0.586 175.985 175.510 -0.186 0.000 1.214 871 N CA 1.987 54.946 53.050 -0.152 0.000 0.959 871 N CB 0.981 39.406 38.487 -0.103 0.000 1.142 871 N HN 0.940 nan 8.380 nan 0.000 0.455 872 G N 1.174 109.877 108.800 -0.162 0.000 2.543 872 G HA2 -0.237 3.354 3.960 -0.616 0.000 0.286 872 G HA3 -0.237 3.354 3.960 -0.616 0.000 0.286 872 G C 0.315 175.070 174.900 -0.242 0.000 1.153 872 G CA -0.138 44.870 45.100 -0.153 0.000 0.968 872 G HN 0.950 nan 8.290 nan 0.000 0.544 873 G N 0.047 108.682 108.800 -0.274 0.000 2.353 873 G HA2 0.520 4.110 3.960 -0.616 0.000 0.239 873 G HA3 0.520 4.110 3.960 -0.616 0.000 0.239 873 G C 1.609 175.807 174.900 -1.171 0.000 1.295 873 G CA 1.745 46.547 45.100 -0.497 0.000 0.884 873 G HN 2.569 nan 8.290 nan 0.000 0.537 874 G N 0.878 109.055 108.800 -1.039 0.000 2.179 874 G HA2 -0.259 3.332 3.960 -0.616 0.000 0.257 874 G HA3 -0.259 3.332 3.960 -0.616 0.000 0.257 874 G C 1.558 176.100 174.900 -0.598 0.000 1.010 874 G CA 1.196 45.714 45.100 -0.970 0.000 0.736 874 G HN 1.819 nan 8.290 nan 0.000 0.513 875 S N -1.033 114.415 115.700 -0.420 0.000 2.419 875 S HA 0.051 4.151 4.470 -0.616 0.000 0.233 875 S C 1.971 176.435 174.600 -0.226 0.000 1.016 875 S CA 1.759 59.783 58.200 -0.293 0.000 0.974 875 S CB -0.015 63.059 63.200 -0.210 0.000 0.786 875 S HN 0.588 nan 8.310 nan 0.000 0.492 876 S N 1.236 116.820 115.700 -0.194 0.000 2.556 876 S HA 0.205 4.305 4.470 -0.616 0.000 0.216 876 S C -0.410 174.105 174.600 -0.142 0.000 0.970 876 S CA -0.264 57.854 58.200 -0.136 0.000 0.912 876 S CB -0.023 63.122 63.200 -0.092 0.000 0.790 876 S HN 0.407 nan 8.310 nan 0.000 0.504 877 D N 3.187 123.464 120.400 -0.205 0.000 2.558 877 D HA 0.301 4.572 4.640 -0.616 0.000 0.221 877 D C -0.108 176.003 176.300 -0.316 0.000 1.143 877 D CA 0.295 54.188 54.000 -0.179 0.000 1.010 877 D CB 0.155 40.905 40.800 -0.083 0.000 1.068 877 D HN 0.290 nan 8.370 nan 0.000 0.511 878 K N 0.320 120.575 120.400 -0.241 0.000 2.477 878 K HA 0.351 4.301 4.320 -0.616 0.000 0.255 878 K C -0.422 176.144 176.600 -0.058 0.000 0.952 878 K CA -0.980 55.121 56.287 -0.309 0.000 0.826 878 K CB 1.973 34.339 32.500 -0.224 0.000 1.331 878 K HN 0.033 nan 8.250 nan 0.000 0.437 879 W N 1.711 122.993 121.300 -0.030 0.000 2.170 879 W HA 0.059 4.325 4.660 -0.657 0.000 0.342 879 W C 0.935 177.610 176.519 0.259 0.000 1.294 879 W CA -0.292 57.133 57.345 0.134 0.000 1.246 879 W CB -0.088 29.487 29.460 0.192 0.000 1.156 879 W HN 0.669 nan 8.180 nan 0.000 0.572 880 N N 1.093 120.087 118.700 0.491 0.000 2.439 880 N HA -0.046 4.324 4.740 -0.616 0.000 0.176 880 N C 0.048 175.769 175.510 0.353 0.000 1.029 880 N CA 0.883 54.151 53.050 0.364 0.000 0.886 880 N CB 0.275 38.892 38.487 0.216 0.000 1.057 880 N HN 0.151 nan 8.380 nan 0.000 0.437 881 K N 1.121 121.722 120.400 0.334 0.000 2.413 881 K HA 0.377 4.328 4.320 -0.616 0.000 0.257 881 K C -0.721 176.032 176.600 0.256 0.000 0.946 881 K CA -0.579 55.813 56.287 0.174 0.000 0.823 881 K CB 1.344 33.895 32.500 0.084 0.000 1.109 881 K HN 0.031 nan 8.250 nan 0.000 0.427 882 F N -0.609 119.437 119.950 0.159 0.000 2.711 882 F HA 0.623 4.787 4.527 -0.605 0.000 0.313 882 F C -1.024 174.927 175.800 0.253 0.000 1.141 882 F CA -1.353 56.703 58.000 0.093 0.000 0.941 882 F CB 1.355 40.437 39.000 0.137 0.000 1.349 882 F HN 0.301 nan 8.300 nan 0.000 0.464 883 K N 1.146 121.769 120.400 0.372 0.000 2.385 883 K HA 0.787 4.737 4.320 -0.616 0.000 0.248 883 K C -2.093 174.795 176.600 0.480 0.000 0.955 883 K CA -1.031 55.447 56.287 0.319 0.000 0.816 883 K CB 2.709 35.284 32.500 0.124 0.000 1.250 883 K HN 0.809 nan 8.250 nan 0.000 0.434 884 L N 2.076 123.593 121.223 0.491 0.000 2.275 884 L HA 0.350 4.320 4.340 -0.616 0.000 0.288 884 L C -0.935 176.146 176.870 0.351 0.000 1.046 884 L CA 0.452 55.587 54.840 0.493 0.000 0.805 884 L CB 0.715 43.098 42.059 0.540 0.000 1.193 884 L HN 0.902 nan 8.230 nan 0.000 0.426 885 E N 3.941 124.359 120.200 0.362 0.000 2.408 885 E HA 0.551 4.532 4.350 -0.616 0.000 0.275 885 E C -1.728 175.215 176.600 0.570 0.000 0.935 885 E CA -0.896 55.721 56.400 0.361 0.000 0.775 885 E CB 1.723 31.556 29.700 0.222 0.000 1.277 885 E HN 0.524 nan 8.360 nan 0.000 0.455 886 Y N -0.979 119.574 120.300 0.421 0.000 2.634 886 Y HA 0.843 5.023 4.550 -0.618 0.000 0.340 886 Y C -0.832 175.128 175.900 0.101 0.000 1.058 886 Y CA -1.040 57.277 58.100 0.363 0.000 1.081 886 Y CB 2.284 40.845 38.460 0.168 0.000 1.295 886 Y HN 0.592 nan 8.280 nan 0.000 0.487 887 S N 0.773 116.410 115.700 -0.106 0.000 2.550 887 S HA 0.466 4.566 4.470 -0.616 0.000 0.270 887 S C -0.608 173.931 174.600 -0.102 0.000 1.145 887 S CA -0.849 57.018 58.200 -0.555 0.000 0.852 887 S CB 1.279 63.449 63.200 -1.717 0.000 1.119 887 S HN 0.892 nan 8.310 nan 0.000 0.465 888 L N 1.863 123.015 121.223 -0.120 0.000 2.477 888 L HA 0.275 4.245 4.340 -0.616 0.000 0.220 888 L C 0.831 177.724 176.870 0.038 0.000 1.106 888 L CA 0.580 55.419 54.840 -0.002 0.000 0.851 888 L CB -0.046 42.003 42.059 -0.017 0.000 0.994 888 L HN 0.790 nan 8.230 nan 0.000 0.462 889 D N -3.963 116.383 120.400 -0.089 0.000 2.525 889 D HA -0.008 4.263 4.640 -0.616 0.000 0.231 889 D C 0.588 176.714 176.300 -0.290 0.000 1.216 889 D CA -0.208 53.742 54.000 -0.084 0.000 0.813 889 D CB -0.192 40.536 40.800 -0.120 0.000 1.108 889 D HN -0.051 nan 8.370 nan 0.000 0.524 890 N N 0.179 118.472 118.700 -0.679 0.000 2.800 890 N HA -0.187 4.183 4.740 -0.616 0.000 0.250 890 N C 0.333 175.599 175.510 -0.407 0.000 1.078 890 N CA 1.427 53.962 53.050 -0.858 0.000 0.804 890 N CB -0.627 37.255 38.487 -1.009 0.000 1.135 890 N HN 0.482 nan 8.380 nan 0.000 0.565 891 E N -1.816 118.126 120.200 -0.431 0.000 2.444 891 E HA 0.234 4.214 4.350 -0.616 0.000 0.203 891 E C -0.365 176.101 176.600 -0.224 0.000 0.847 891 E CA 0.172 56.449 56.400 -0.205 0.000 1.142 891 E CB 0.231 29.839 29.700 -0.153 0.000 1.125 891 E HN 0.143 nan 8.360 nan 0.000 0.521 892 S N 1.001 116.460 115.700 -0.402 0.000 2.451 892 S HA 0.396 4.496 4.470 -0.616 0.000 0.301 892 S C -1.065 173.187 174.600 -0.581 0.000 1.116 892 S CA -0.595 57.419 58.200 -0.310 0.000 1.093 892 S CB 0.767 63.841 63.200 -0.211 0.000 1.017 892 S HN 0.083 nan 8.310 nan 0.000 0.482 893 W N 1.087 122.278 121.300 -0.182 0.000 2.706 893 W HA 0.546 4.845 4.660 -0.602 0.000 0.346 893 W C -0.146 176.202 176.519 -0.284 0.000 1.071 893 W CA -0.545 56.662 57.345 -0.230 0.000 1.206 893 W CB 1.555 30.905 29.460 -0.182 0.000 1.413 893 W HN 0.325 nan 8.180 nan 0.000 0.542 894 T N 1.534 115.951 114.554 -0.228 0.000 2.841 894 T HA 0.323 4.303 4.350 -0.616 0.000 0.285 894 T C -0.357 174.256 174.700 -0.144 0.000 0.991 894 T CA -0.666 61.237 62.100 -0.328 0.000 0.966 894 T CB 1.190 69.632 68.868 -0.710 0.000 0.962 894 T HN 0.160 nan 8.240 nan 0.000 0.438 895 T N 3.432 117.983 114.554 -0.006 0.000 2.884 895 T HA 0.315 4.295 4.350 -0.616 0.000 0.298 895 T C 1.399 176.164 174.700 0.109 0.000 0.998 895 T CA -0.282 61.861 62.100 0.071 0.000 1.124 895 T CB 0.463 69.352 68.868 0.035 0.000 0.931 895 T HN 0.459 nan 8.240 nan 0.000 0.531 896 I N 0.994 121.658 120.570 0.155 0.000 3.039 896 I HA 0.219 4.020 4.170 -0.616 0.000 0.270 896 I C 0.873 177.021 176.117 0.051 0.000 1.150 896 I CA 0.469 61.837 61.300 0.114 0.000 1.448 896 I CB 0.207 38.284 38.000 0.128 0.000 1.197 896 I HN 0.319 nan 8.210 nan 0.000 0.450 897 K N 1.340 121.756 120.400 0.027 0.000 2.532 897 K HA 0.521 4.471 4.320 -0.616 0.000 0.265 897 K C -1.246 175.201 176.600 -0.256 0.000 0.948 897 K CA -0.517 55.660 56.287 -0.183 0.000 0.842 897 K CB 2.874 35.164 32.500 -0.350 0.000 1.392 897 K HN -0.069 nan 8.250 nan 0.000 0.436 898 E N 1.044 121.004 120.200 -0.399 0.000 2.238 898 E HA 0.438 4.418 4.350 -0.616 0.000 0.267 898 E C -1.277 174.986 176.600 -0.562 0.000 0.887 898 E CA -0.691 55.516 56.400 -0.321 0.000 0.769 898 E CB 1.650 31.253 29.700 -0.161 0.000 1.187 898 E HN 0.327 nan 8.360 nan 0.000 0.416 899 Y N 0.539 120.647 120.300 -0.321 0.000 2.499 899 Y HA 0.343 4.524 4.550 -0.615 0.000 0.347 899 Y C -0.397 175.276 175.900 -0.379 0.000 0.987 899 Y CA -1.012 56.827 58.100 -0.436 0.000 1.044 899 Y CB 1.818 39.752 38.460 -0.876 0.000 1.245 899 Y HN 0.353 nan 8.280 nan 0.000 0.461 900 D N 1.997 122.371 120.400 -0.043 0.000 2.421 900 D HA 0.260 4.530 4.640 -0.616 0.000 0.254 900 D C -0.602 175.738 176.300 0.066 0.000 1.238 900 D CA -0.621 53.382 54.000 0.006 0.000 0.919 900 D CB 0.965 41.772 40.800 0.012 0.000 1.152 900 D HN 0.385 nan 8.370 nan 0.000 0.552 901 K N 2.261 122.737 120.400 0.127 0.000 2.593 901 K HA 0.173 4.123 4.320 -0.616 0.000 0.208 901 K C -0.024 176.664 176.600 0.146 0.000 1.051 901 K CA -0.318 56.070 56.287 0.168 0.000 1.111 901 K CB 0.282 32.953 32.500 0.285 0.000 0.849 901 K HN 0.331 nan 8.250 nan 0.000 0.479 902 T N 0.716 115.340 114.554 0.117 0.000 2.908 902 T HA 0.148 4.129 4.350 -0.616 0.000 0.301 902 T C 1.266 176.006 174.700 0.067 0.000 1.019 902 T CA 1.256 63.411 62.100 0.091 0.000 1.152 902 T CB 0.532 69.444 68.868 0.073 0.000 0.966 902 T HN 0.631 nan 8.240 nan 0.000 0.540 903 G N 1.974 110.807 108.800 0.055 0.000 2.162 903 G HA2 -0.118 3.472 3.960 -0.616 0.000 0.260 903 G HA3 -0.118 3.472 3.960 -0.616 0.000 0.260 903 G C 0.354 175.275 174.900 0.036 0.000 0.976 903 G CA 0.014 45.136 45.100 0.038 0.000 0.655 903 G HN 1.254 nan 8.290 nan 0.000 0.533 904 A N 0.842 123.692 122.820 0.050 0.000 2.507 904 A HA 0.560 4.510 4.320 -0.616 0.000 0.235 904 A C -0.594 177.001 177.584 0.019 0.000 1.070 904 A CA 0.061 52.124 52.037 0.044 0.000 0.768 904 A CB 0.004 19.044 19.000 0.067 0.000 1.011 904 A HN 0.382 nan 8.150 nan 0.000 0.502 905 P HA 0.304 nan 4.420 nan 0.000 0.269 905 P C 0.066 177.351 177.300 -0.025 0.000 1.209 905 P CA 0.247 63.342 63.100 -0.009 0.000 0.776 905 P CB 0.367 32.061 31.700 -0.010 0.000 0.876 906 A N 1.878 124.674 122.820 -0.040 0.000 2.547 906 A HA 0.462 4.413 4.320 -0.616 0.000 0.233 906 A C 1.006 178.542 177.584 -0.079 0.000 1.067 906 A CA 1.085 53.082 52.037 -0.067 0.000 0.763 906 A CB -1.173 17.784 19.000 -0.072 0.000 1.007 906 A HN 1.004 nan 8.150 nan 0.000 0.506 907 G N 0.829 109.561 108.800 -0.113 0.000 2.526 907 G HA2 -0.083 3.508 3.960 -0.616 0.000 0.250 907 G HA3 -0.083 3.508 3.960 -0.616 0.000 0.250 907 G C -0.394 174.434 174.900 -0.119 0.000 1.289 907 G CA -0.196 44.830 45.100 -0.122 0.000 0.947 907 G HN 0.928 nan 8.290 nan 0.000 0.517 908 K N 0.509 120.846 120.400 -0.106 0.000 2.436 908 K HA 0.340 4.290 4.320 -0.616 0.000 0.275 908 K C -0.840 175.722 176.600 -0.064 0.000 0.999 908 K CA 0.324 56.555 56.287 -0.094 0.000 0.980 908 K CB 0.632 33.086 32.500 -0.076 0.000 0.919 908 K HN 0.514 nan 8.250 nan 0.000 0.484 909 D N 2.237 122.603 120.400 -0.055 0.000 2.620 909 D HA 0.165 4.435 4.640 -0.616 0.000 0.252 909 D C -1.245 175.050 176.300 -0.007 0.000 1.207 909 D CA -0.595 53.395 54.000 -0.016 0.000 0.884 909 D CB 1.507 42.313 40.800 0.010 0.000 1.262 909 D HN 0.045 nan 8.370 nan 0.000 0.552 910 V N 5.042 124.957 119.914 0.002 0.000 2.408 910 V HA 0.279 4.029 4.120 -0.616 0.000 0.267 910 V C 0.308 176.414 176.094 0.020 0.000 1.047 910 V CA -0.508 61.795 62.300 0.005 0.000 0.937 910 V CB 0.920 32.743 31.823 0.000 0.000 0.999 910 V HN 0.438 nan 8.190 nan 0.000 0.472 911 I N 5.059 125.643 120.570 0.022 0.000 2.306 911 I HA 0.489 4.290 4.170 -0.616 0.000 0.288 911 I C 0.118 176.225 176.117 -0.016 0.000 1.036 911 I CA -0.059 61.245 61.300 0.007 0.000 1.221 911 I CB 0.913 38.912 38.000 -0.002 0.000 1.385 911 I HN 0.742 nan 8.210 nan 0.000 0.472 912 E N 5.763 125.963 120.200 -0.000 0.000 2.256 912 E HA 0.499 4.479 4.350 -0.616 0.000 0.268 912 E C -1.201 175.375 176.600 -0.039 0.000 0.877 912 E CA -0.467 55.903 56.400 -0.051 0.000 0.757 912 E CB 1.996 31.673 29.700 -0.039 0.000 1.183 912 E HN 0.410 nan 8.360 nan 0.000 0.418 913 E N 1.784 121.901 120.200 -0.138 0.000 2.340 913 E HA 0.444 4.424 4.350 -0.616 0.000 0.273 913 E C -1.335 174.974 176.600 -0.485 0.000 0.891 913 E CA -0.836 55.461 56.400 -0.172 0.000 0.757 913 E CB 2.252 31.956 29.700 0.005 0.000 1.231 913 E HN 0.338 nan 8.360 nan 0.000 0.439 914 S N 1.269 116.728 115.700 -0.403 0.000 2.500 914 S HA 0.640 4.740 4.470 -0.616 0.000 0.301 914 S C -0.809 173.617 174.600 -0.290 0.000 1.092 914 S CA -0.698 57.225 58.200 -0.461 0.000 1.030 914 S CB 0.563 63.649 63.200 -0.190 0.000 1.031 914 S HN 0.299 nan 8.310 nan 0.000 0.483 915 F N 1.496 121.437 119.950 -0.015 0.000 2.402 915 F HA 0.395 4.551 4.527 -0.619 0.000 0.355 915 F C 1.552 177.342 175.800 -0.016 0.000 1.123 915 F CA -0.787 57.202 58.000 -0.019 0.000 1.021 915 F CB 1.099 40.077 39.000 -0.038 0.000 1.160 915 F HN 0.681 nan 8.300 nan 0.000 0.451 916 E N 1.785 122.077 120.200 0.154 0.000 2.077 916 E HA -0.108 3.873 4.350 -0.616 0.000 0.193 916 E C 0.028 176.672 176.600 0.074 0.000 0.989 916 E CA 1.028 57.477 56.400 0.081 0.000 0.800 916 E CB 0.292 30.026 29.700 0.058 0.000 0.746 916 E HN 0.548 nan 8.360 nan 0.000 0.452 917 T N 3.300 117.902 114.554 0.080 0.000 2.758 917 T HA 0.338 4.319 4.350 -0.616 0.000 0.285 917 T C -2.479 172.260 174.700 0.065 0.000 0.981 917 T CA -1.501 60.630 62.100 0.052 0.000 0.965 917 T CB 1.623 70.504 68.868 0.021 0.000 0.927 917 T HN 0.054 nan 8.240 nan 0.000 0.448 918 P HA 0.203 nan 4.420 nan 0.000 0.267 918 P C -0.621 176.657 177.300 -0.037 0.000 1.201 918 P CA -0.170 62.971 63.100 0.067 0.000 0.775 918 P CB 0.452 32.178 31.700 0.043 0.000 0.854 919 I N 1.014 121.520 120.570 -0.108 0.000 2.362 919 I HA 0.142 3.943 4.170 -0.616 0.000 0.289 919 I C 0.191 176.160 176.117 -0.246 0.000 0.994 919 I CA -0.466 60.639 61.300 -0.326 0.000 1.158 919 I CB 1.392 38.939 38.000 -0.756 0.000 1.315 919 I HN 0.162 nan 8.210 nan 0.000 0.451 920 S N 5.319 120.907 115.700 -0.187 0.000 2.481 920 S HA 0.649 4.750 4.470 -0.616 0.000 0.276 920 S C -0.023 174.527 174.600 -0.082 0.000 1.247 920 S CA -0.477 57.667 58.200 -0.094 0.000 1.053 920 S CB 0.771 63.950 63.200 -0.034 0.000 0.925 920 S HN 0.713 nan 8.310 nan 0.000 0.491 921 A N 2.935 125.733 122.820 -0.036 0.000 2.572 921 A HA 0.630 4.580 4.320 -0.616 0.000 0.295 921 A C 0.300 177.888 177.584 0.006 0.000 1.072 921 A CA -0.764 51.306 52.037 0.055 0.000 0.691 921 A CB 1.371 20.419 19.000 0.080 0.000 1.291 921 A HN 0.713 nan 8.150 nan 0.000 0.404 922 K N -0.466 119.917 120.400 -0.028 0.000 2.348 922 K HA 0.283 4.233 4.320 -0.616 0.000 0.194 922 K C -1.012 175.283 176.600 -0.509 0.000 1.052 922 K CA 0.703 56.823 56.287 -0.279 0.000 1.004 922 K CB 0.221 32.491 32.500 -0.382 0.000 0.873 922 K HN 0.674 nan 8.250 nan 0.000 0.523 923 Y N -0.059 120.284 120.300 0.073 0.000 2.492 923 Y HA 0.497 4.677 4.550 -0.617 0.000 0.346 923 Y C -0.854 175.244 175.900 0.330 0.000 0.997 923 Y CA -1.098 57.104 58.100 0.170 0.000 1.025 923 Y CB 2.004 40.548 38.460 0.139 0.000 1.263 923 Y HN -0.142 nan 8.280 nan 0.000 0.454 924 I N 4.007 124.901 120.570 0.540 0.000 2.644 924 I HA 0.653 4.453 4.170 -0.616 0.000 0.291 924 I C -1.477 174.977 176.117 0.562 0.000 1.180 924 I CA -0.527 61.128 61.300 0.592 0.000 1.040 924 I CB 1.508 39.821 38.000 0.522 0.000 1.255 924 I HN 0.889 nan 8.210 nan 0.000 0.422 925 R N 6.402 127.226 120.500 0.540 0.000 2.716 925 R HA 0.615 4.586 4.340 -0.616 0.000 0.271 925 R C -2.238 174.349 176.300 0.478 0.000 1.028 925 R CA -1.066 55.272 56.100 0.398 0.000 0.883 925 R CB 1.383 31.756 30.300 0.121 0.000 1.250 925 R HN 0.527 nan 8.270 nan 0.000 0.465 926 L N 1.134 122.656 121.223 0.498 0.000 2.307 926 L HA 0.536 4.506 4.340 -0.616 0.000 0.282 926 L C -0.519 176.557 176.870 0.344 0.000 1.051 926 L CA -0.671 54.502 54.840 0.555 0.000 0.804 926 L CB 2.150 44.656 42.059 0.745 0.000 1.197 926 L HN 0.717 nan 8.230 nan 0.000 0.431 927 T N 1.371 116.012 114.554 0.145 0.000 2.879 927 T HA 0.197 4.178 4.350 -0.616 0.000 0.290 927 T C -0.359 174.103 174.700 -0.396 0.000 0.993 927 T CA -0.664 61.355 62.100 -0.135 0.000 0.975 927 T CB 1.433 70.220 68.868 -0.135 0.000 0.981 927 T HN 0.427 nan 8.240 nan 0.000 0.439 928 N N 2.333 120.495 118.700 -0.898 0.000 2.454 928 N HA 0.132 4.502 4.740 -0.616 0.000 0.260 928 N C 0.801 176.118 175.510 -0.321 0.000 1.218 928 N CA 0.217 52.708 53.050 -0.931 0.000 0.904 928 N CB 0.524 38.365 38.487 -1.077 0.000 1.065 928 N HN 0.605 nan 8.380 nan 0.000 0.462 929 M N 0.872 120.373 119.600 -0.164 0.000 2.492 929 M HA 0.143 4.253 4.480 -0.616 0.000 0.255 929 M C 0.065 176.346 176.300 -0.032 0.000 1.139 929 M CA 0.426 55.688 55.300 -0.065 0.000 1.096 929 M CB 0.308 32.898 32.600 -0.018 0.000 1.360 929 M HN 0.564 nan 8.290 nan 0.000 0.480 930 E N 0.512 120.701 120.200 -0.018 0.000 2.304 930 E HA 0.209 4.189 4.350 -0.616 0.000 0.277 930 E C -1.240 175.396 176.600 0.061 0.000 0.898 930 E CA -0.661 55.756 56.400 0.029 0.000 0.764 930 E CB 1.306 31.038 29.700 0.053 0.000 1.216 930 E HN 0.031 nan 8.360 nan 0.000 0.419 931 N N 2.926 121.667 118.700 0.067 0.000 2.293 931 N HA 0.076 4.447 4.740 -0.616 0.000 0.253 931 N C -0.543 175.044 175.510 0.127 0.000 1.248 931 N CA 0.735 53.844 53.050 0.099 0.000 0.845 931 N CB 0.351 38.886 38.487 0.080 0.000 1.073 931 N HN 0.519 nan 8.380 nan 0.000 0.464 932 I N 1.253 121.925 120.570 0.171 0.000 2.656 932 I HA 0.191 3.991 4.170 -0.616 0.000 0.292 932 I C -0.590 175.621 176.117 0.157 0.000 1.144 932 I CA -0.761 60.642 61.300 0.172 0.000 1.038 932 I CB 1.658 39.801 38.000 0.238 0.000 1.244 932 I HN 0.281 nan 8.210 nan 0.000 0.420 933 N N 7.170 125.938 118.700 0.114 0.000 3.303 933 N HA 0.266 4.636 4.740 -0.616 0.000 0.304 933 N C -1.323 174.238 175.510 0.085 0.000 1.302 933 N CA 0.175 53.282 53.050 0.096 0.000 1.213 933 N CB -0.044 38.480 38.487 0.062 0.000 1.481 933 N HN 0.477 nan 8.380 nan 0.000 0.546 934 K N 0.054 120.530 120.400 0.127 0.000 2.512 934 K HA 0.311 4.262 4.320 -0.616 0.000 0.263 934 K C -0.600 176.152 176.600 0.253 0.000 0.966 934 K CA -0.823 55.533 56.287 0.116 0.000 0.851 934 K CB 1.276 33.814 32.500 0.063 0.000 1.395 934 K HN 0.005 nan 8.250 nan 0.000 0.440 935 W N 1.381 122.658 121.300 -0.039 0.000 1.833 935 W HA 0.420 4.745 4.660 -0.560 0.000 0.390 935 W C 0.003 176.436 176.519 -0.143 0.000 1.680 935 W CA -0.470 56.835 57.345 -0.066 0.000 1.828 935 W CB -0.131 29.342 29.460 0.022 0.000 1.357 935 W HN 0.263 nan 8.180 nan 0.000 0.720 936 L N 0.944 122.202 121.223 0.058 0.000 2.464 936 L HA 0.412 4.382 4.340 -0.616 0.000 0.266 936 L C -0.123 176.584 176.870 -0.272 0.000 0.965 936 L CA -0.774 53.850 54.840 -0.360 0.000 0.833 936 L CB 1.982 43.598 42.059 -0.738 0.000 1.296 936 L HN 0.359 nan 8.230 nan 0.000 0.405 937 T N -1.232 112.944 114.554 -0.631 0.000 2.888 937 T HA 0.839 4.819 4.350 -0.616 0.000 0.284 937 T C -0.683 173.466 174.700 -0.918 0.000 1.017 937 T CA -0.605 61.163 62.100 -0.555 0.000 1.022 937 T CB 1.719 70.255 68.868 -0.552 0.000 1.013 937 T HN 0.213 nan 8.240 nan 0.000 0.465 938 F N -0.460 119.445 119.950 -0.075 0.000 2.662 938 F HA 0.619 4.758 4.527 -0.648 0.000 0.312 938 F C 0.945 176.718 175.800 -0.044 0.000 1.113 938 F CA -1.053 56.926 58.000 -0.035 0.000 0.951 938 F CB 2.441 41.556 39.000 0.193 0.000 1.344 938 F HN 0.641 nan 8.300 nan 0.000 0.462 939 S N -0.738 115.034 115.700 0.119 0.000 2.769 939 S HA 0.213 4.313 4.470 -0.616 0.000 0.258 939 S C -0.764 173.845 174.600 0.015 0.000 1.080 939 S CA -0.035 58.183 58.200 0.030 0.000 0.943 939 S CB 1.060 64.237 63.200 -0.037 0.000 0.893 939 S HN 0.597 nan 8.310 nan 0.000 0.490 940 E N -0.310 119.820 120.200 -0.116 0.000 2.378 940 E HA 0.541 4.521 4.350 -0.616 0.000 0.283 940 E C -2.276 174.062 176.600 -0.436 0.000 0.979 940 E CA -0.373 55.962 56.400 -0.108 0.000 0.795 940 E CB 0.987 30.661 29.700 -0.044 0.000 1.221 940 E HN 0.078 nan 8.360 nan 0.000 0.428 941 F N 2.032 121.984 119.950 0.004 0.000 2.539 941 F HA 0.833 4.996 4.527 -0.607 0.000 0.328 941 F C -0.058 175.820 175.800 0.130 0.000 1.148 941 F CA -0.547 57.413 58.000 -0.066 0.000 0.940 941 F CB 2.209 40.963 39.000 -0.409 0.000 1.194 941 F HN 0.481 nan 8.300 nan 0.000 0.438 942 A N 4.018 127.111 122.820 0.456 0.000 2.475 942 A HA 0.923 4.874 4.320 -0.616 0.000 0.301 942 A C -0.936 176.866 177.584 0.363 0.000 1.059 942 A CA -0.732 51.499 52.037 0.323 0.000 0.710 942 A CB 1.394 20.507 19.000 0.188 0.000 1.288 942 A HN 0.788 nan 8.150 nan 0.000 0.408 943 I N -1.123 119.593 120.570 0.243 0.000 2.863 943 I HA 0.867 4.667 4.170 -0.616 0.000 0.311 943 I C -0.920 175.245 176.117 0.080 0.000 1.026 943 I CA -1.149 60.252 61.300 0.168 0.000 1.077 943 I CB 2.060 40.170 38.000 0.183 0.000 1.262 943 I HN 0.222 nan 8.210 nan 0.000 0.461 944 V N 2.942 122.872 119.914 0.027 0.000 2.409 944 V HA 0.612 4.362 4.120 -0.616 0.000 0.291 944 V C -0.189 175.913 176.094 0.013 0.000 1.020 944 V CA -0.180 62.119 62.300 -0.001 0.000 0.848 944 V CB 0.978 32.767 31.823 -0.057 0.000 0.990 944 V HN 0.828 nan 8.190 nan 0.000 0.430 945 S N 4.157 119.870 115.700 0.023 0.000 2.603 945 S HA 0.580 4.681 4.470 -0.616 0.000 0.274 945 S C -0.862 173.750 174.600 0.020 0.000 1.168 945 S CA -0.002 58.215 58.200 0.029 0.000 0.963 945 S CB 0.982 64.206 63.200 0.040 0.000 1.078 945 S HN 1.503 nan 8.310 nan 0.000 0.477 946 D N 0.000 120.410 120.400 0.017 0.000 6.856 946 D HA 0.000 4.270 4.640 -0.616 0.000 0.175 946 D CA 0.000 54.008 54.000 0.014 0.000 0.868 946 D CB 0.000 40.808 40.800 0.014 0.000 0.688 946 D HN 0.000 nan 8.370 nan 0.000 0.683