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 1ow6_1_C DATA FIRST_RESID 909 DATA SEQUENCE ISPPPTANLD RSNDKVYENV TGLVKAVIEM SSKIQPAPPE EYVPMVKEVG DATA SEQUENCE LALRTLLATV DETIPLLPAS THREIEMAQK LLNSDLGELI NKMKLAQQYV DATA SEQUENCE MTSLQQEYKK QMLTAAHALA VDAKNLLDVI DQARLKMLG 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 909 I HA 0.000 nan 4.170 nan 0.000 0.288 909 I C 0.000 176.121 176.117 0.007 0.000 1.063 909 I CA 0.000 61.305 61.300 0.008 0.000 1.566 909 I CB 0.000 38.006 38.000 0.009 0.000 1.214 910 S N 6.988 122.690 115.700 0.005 0.000 2.616 910 S HA 0.717 5.187 4.470 -0.000 0.000 0.277 910 S C -2.446 172.158 174.600 0.008 0.000 1.234 910 S CA -0.905 57.298 58.200 0.005 0.000 1.028 910 S CB 0.827 64.028 63.200 0.002 0.000 0.988 910 S HN 0.543 nan 8.310 nan 0.000 0.522 911 P HA 0.533 nan 4.420 nan 0.000 0.284 911 P C -2.890 174.422 177.300 0.019 0.000 1.287 911 P CA -1.975 61.133 63.100 0.014 0.000 0.824 911 P CB -1.102 30.607 31.700 0.015 0.000 1.180 912 P HA 0.131 nan 4.420 nan 0.000 0.264 912 P C -2.249 175.083 177.300 0.052 0.000 1.179 912 P CA -0.296 62.827 63.100 0.038 0.000 0.763 912 P CB -1.368 30.355 31.700 0.038 0.000 0.806 913 P HA -0.076 nan 4.420 nan 0.000 0.259 913 P C 0.132 177.488 177.300 0.094 0.000 1.163 913 P CA 0.464 63.636 63.100 0.120 0.000 0.760 913 P CB 0.028 31.890 31.700 0.270 0.000 0.762 914 T N 2.493 117.087 114.554 0.066 0.000 2.946 914 T HA 0.119 4.469 4.350 -0.000 0.000 0.312 914 T C 1.364 176.079 174.700 0.026 0.000 1.066 914 T CA 0.291 62.414 62.100 0.038 0.000 1.138 914 T CB 0.159 69.044 68.868 0.029 0.000 1.014 914 T HN 0.392 nan 8.240 nan 0.000 0.544 915 A N 4.524 127.351 122.820 0.012 0.000 2.208 915 A HA 0.088 4.408 4.320 -0.000 0.000 0.209 915 A C 1.917 179.494 177.584 -0.013 0.000 1.161 915 A CA 0.224 52.257 52.037 -0.006 0.000 0.782 915 A CB -0.216 18.782 19.000 -0.005 0.000 0.816 915 A HN 0.902 nan 8.150 nan 0.000 0.477 916 N N 0.296 118.993 118.700 -0.004 0.000 2.626 916 N HA 0.028 4.768 4.740 -0.000 0.000 0.193 916 N C -0.321 175.182 175.510 -0.011 0.000 1.213 916 N CA 0.667 53.713 53.050 -0.006 0.000 0.914 916 N CB -0.047 38.440 38.487 0.000 0.000 0.994 916 N HN 0.442 nan 8.380 nan 0.000 0.447 917 L N 0.692 121.904 121.223 -0.019 0.000 2.376 917 L HA 0.233 4.573 4.340 -0.000 0.000 0.275 917 L C -0.335 176.501 176.870 -0.058 0.000 0.987 917 L CA -1.035 53.790 54.840 -0.026 0.000 0.828 917 L CB 2.150 44.202 42.059 -0.012 0.000 1.249 917 L HN -0.191 nan 8.230 nan 0.000 0.409 918 D N 3.467 123.834 120.400 -0.054 0.000 2.371 918 D HA 0.046 4.686 4.640 -0.000 0.000 0.256 918 D C 0.668 176.907 176.300 -0.102 0.000 1.193 918 D CA -0.070 53.885 54.000 -0.074 0.000 0.881 918 D CB 1.047 41.817 40.800 -0.050 0.000 1.143 918 D HN 0.287 nan 8.370 nan 0.000 0.473 919 R N 2.815 123.214 120.500 -0.168 0.000 2.356 919 R HA 0.102 4.442 4.340 -0.000 0.000 0.234 919 R C 1.470 177.679 176.300 -0.151 0.000 0.929 919 R CA -0.066 55.893 56.100 -0.235 0.000 1.084 919 R CB -0.405 29.582 30.300 -0.521 0.000 1.105 919 R HN 0.343 nan 8.270 nan 0.000 0.515 920 S N 1.619 117.261 115.700 -0.096 0.000 2.382 920 S HA -0.044 4.425 4.470 -0.000 0.000 0.228 920 S C 0.982 175.559 174.600 -0.039 0.000 1.027 920 S CA 1.086 59.249 58.200 -0.061 0.000 0.991 920 S CB 0.037 63.211 63.200 -0.044 0.000 0.823 920 S HN 0.381 nan 8.310 nan 0.000 0.469 921 N N 1.372 120.053 118.700 -0.032 0.000 2.480 921 N HA 0.144 4.884 4.740 -0.000 0.000 0.281 921 N C -1.306 174.201 175.510 -0.004 0.000 1.381 921 N CA 0.002 53.043 53.050 -0.014 0.000 0.903 921 N CB 0.564 39.044 38.487 -0.012 0.000 1.274 921 N HN 0.181 nan 8.380 nan 0.000 0.505 922 D N 1.230 121.628 120.400 -0.002 0.000 2.479 922 D HA 0.135 4.775 4.640 -0.000 0.000 0.218 922 D C 0.982 177.321 176.300 0.065 0.000 1.131 922 D CA -0.175 53.843 54.000 0.031 0.000 0.916 922 D CB 0.750 41.567 40.800 0.029 0.000 1.022 922 D HN -0.154 nan 8.370 nan 0.000 0.515 923 K N 1.828 122.255 120.400 0.045 0.000 2.283 923 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 923 K C 1.669 178.298 176.600 0.050 0.000 1.048 923 K CA 0.406 56.718 56.287 0.042 0.000 0.948 923 K CB 0.326 32.839 32.500 0.022 0.000 0.742 923 K HN 0.303 nan 8.250 nan 0.000 0.458 924 V N 0.249 120.198 119.914 0.057 0.000 2.307 924 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 924 V C 2.057 178.191 176.094 0.067 0.000 1.045 924 V CA 1.534 63.862 62.300 0.047 0.000 1.024 924 V CB -0.595 31.252 31.823 0.040 0.000 0.651 924 V HN 0.203 nan 8.190 nan 0.000 0.449 925 Y N 0.856 121.150 120.300 -0.011 0.000 2.145 925 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 925 Y C 2.730 178.624 175.900 -0.010 0.000 1.145 925 Y CA 2.289 60.383 58.100 -0.010 0.000 1.148 925 Y CB -0.078 38.377 38.460 -0.008 0.000 0.981 925 Y HN 0.333 nan 8.280 nan 0.000 0.507 926 E N -0.360 119.952 120.200 0.188 0.000 2.085 926 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 926 E C 1.741 178.364 176.600 0.039 0.000 0.994 926 E CA 1.534 57.997 56.400 0.106 0.000 0.801 926 E CB -0.092 29.654 29.700 0.076 0.000 0.743 926 E HN 0.456 nan 8.360 nan 0.000 0.453 927 N N -0.024 118.690 118.700 0.023 0.000 2.171 927 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 927 N C 1.840 177.332 175.510 -0.031 0.000 1.021 927 N CA 0.923 53.971 53.050 -0.003 0.000 0.854 927 N CB -0.320 38.166 38.487 -0.002 0.000 0.994 927 N HN 0.035 nan 8.380 nan 0.000 0.426 928 V N 1.059 120.937 119.914 -0.060 0.000 2.295 928 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 928 V C 2.125 178.150 176.094 -0.114 0.000 1.049 928 V CA 1.762 64.000 62.300 -0.104 0.000 1.024 928 V CB -0.887 30.831 31.823 -0.175 0.000 0.648 928 V HN 0.345 nan 8.190 nan 0.000 0.447 929 T N 0.188 114.669 114.554 -0.122 0.000 2.720 929 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 929 T C 1.831 176.506 174.700 -0.041 0.000 1.037 929 T CA 1.639 63.690 62.100 -0.082 0.000 1.144 929 T CB -0.639 68.213 68.868 -0.028 0.000 0.864 929 T HN 0.642 nan 8.240 nan 0.000 0.444 930 G N 1.029 109.814 108.800 -0.025 0.000 2.408 930 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.217 930 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.217 930 G C 1.501 176.387 174.900 -0.022 0.000 1.150 930 G CA 0.636 45.727 45.100 -0.014 0.000 0.776 930 G HN 0.407 nan 8.290 nan 0.000 0.542 931 L N 0.850 122.053 121.223 -0.033 0.000 2.044 931 L HA 0.068 4.408 4.340 -0.000 0.000 0.205 931 L C 2.931 179.775 176.870 -0.043 0.000 1.075 931 L CA 1.321 56.140 54.840 -0.035 0.000 0.747 931 L CB -0.661 41.373 42.059 -0.041 0.000 0.903 931 L HN 0.076 nan 8.230 nan 0.000 0.435 932 V N -0.140 119.738 119.914 -0.060 0.000 2.287 932 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 932 V C 2.663 178.731 176.094 -0.044 0.000 1.053 932 V CA 2.165 64.425 62.300 -0.067 0.000 1.027 932 V CB -0.687 31.086 31.823 -0.083 0.000 0.646 932 V HN 0.449 nan 8.190 nan 0.000 0.447 933 K N -0.026 120.355 120.400 -0.033 0.000 2.020 933 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 933 K C 2.231 178.825 176.600 -0.009 0.000 1.050 933 K CA 1.816 58.093 56.287 -0.017 0.000 0.929 933 K CB -0.519 31.975 32.500 -0.010 0.000 0.714 933 K HN 0.477 nan 8.250 nan 0.000 0.443 934 A N 0.189 123.003 122.820 -0.009 0.000 1.972 934 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 934 A C 2.246 179.830 177.584 0.001 0.000 1.169 934 A CA 1.447 53.483 52.037 -0.002 0.000 0.635 934 A CB -0.500 18.499 19.000 -0.002 0.000 0.810 934 A HN 0.149 nan 8.150 nan 0.000 0.446 935 V N 0.039 119.948 119.914 -0.008 0.000 2.270 935 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 935 V C 2.410 178.507 176.094 0.004 0.000 1.043 935 V CA 2.013 64.310 62.300 -0.005 0.000 1.014 935 V CB -0.545 31.264 31.823 -0.023 0.000 0.645 935 V HN 0.595 nan 8.190 nan 0.000 0.447 936 I N -0.096 120.473 120.570 -0.002 0.000 2.194 936 I HA -0.273 3.897 4.170 -0.000 0.000 0.246 936 I C 2.612 178.738 176.117 0.015 0.000 1.093 936 I CA 1.658 62.963 61.300 0.008 0.000 1.355 936 I CB -0.358 37.643 38.000 0.002 0.000 1.046 936 I HN 0.346 nan 8.210 nan 0.000 0.413 937 E N 0.929 121.137 120.200 0.013 0.000 2.086 937 E HA -0.301 4.048 4.350 -0.000 0.000 0.200 937 E C 2.120 178.736 176.600 0.027 0.000 1.012 937 E CA 1.872 58.283 56.400 0.019 0.000 0.812 937 E CB -0.319 29.391 29.700 0.017 0.000 0.743 937 E HN 0.444 nan 8.360 nan 0.000 0.453 938 M N -0.220 119.397 119.600 0.029 0.000 2.077 938 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 938 M C 2.287 178.609 176.300 0.036 0.000 1.070 938 M CA 2.353 57.675 55.300 0.038 0.000 1.125 938 M CB -0.381 32.240 32.600 0.034 0.000 1.339 938 M HN 0.205 nan 8.290 nan 0.000 0.409 939 S N -0.943 114.775 115.700 0.031 0.000 2.402 939 S HA -0.172 4.298 4.470 -0.000 0.000 0.233 939 S C 1.925 176.544 174.600 0.031 0.000 1.030 939 S CA 2.043 60.263 58.200 0.033 0.000 1.003 939 S CB -0.666 62.560 63.200 0.044 0.000 0.813 939 S HN 0.643 nan 8.310 nan 0.000 0.477 940 S N -0.521 115.197 115.700 0.030 0.000 2.511 940 S HA 0.297 4.767 4.470 -0.000 0.000 0.214 940 S C 1.452 176.070 174.600 0.030 0.000 0.997 940 S CA -0.300 57.916 58.200 0.027 0.000 0.908 940 S CB -0.150 63.064 63.200 0.023 0.000 0.803 940 S HN 0.414 nan 8.310 nan 0.000 0.504 941 K N 1.491 121.913 120.400 0.036 0.000 2.878 941 K HA 0.293 4.613 4.320 -0.000 0.000 0.204 941 K C 1.715 178.350 176.600 0.057 0.000 1.093 941 K CA 0.445 56.758 56.287 0.043 0.000 1.250 941 K CB -1.214 31.312 32.500 0.044 0.000 1.692 941 K HN 0.274 nan 8.250 nan 0.000 0.470 942 I N 1.722 122.341 120.570 0.081 0.000 3.644 942 I HA -0.576 3.594 4.170 -0.000 0.000 0.173 942 I C 2.163 178.356 176.117 0.126 0.000 0.694 942 I CA 2.020 63.397 61.300 0.129 0.000 1.088 942 I CB -0.275 37.791 38.000 0.109 0.000 0.897 942 I HN 0.488 nan 8.210 nan 0.000 0.289 943 Q N -0.003 119.844 119.800 0.077 0.000 2.078 943 Q HA -0.289 4.051 4.340 -0.000 0.000 0.222 943 Q C -0.146 175.902 176.000 0.079 0.000 1.073 943 Q CA 3.426 59.268 55.803 0.065 0.000 0.926 943 Q CB -2.067 26.695 28.738 0.040 0.000 1.054 943 Q HN 0.487 nan 8.270 nan 0.000 0.450 944 P HA -0.174 nan 4.420 nan 0.000 0.207 944 P C -0.291 177.053 177.300 0.074 0.000 1.115 944 P CA 1.902 65.037 63.100 0.058 0.000 0.956 944 P CB -0.614 31.110 31.700 0.040 0.000 0.774 945 A N 0.584 123.446 122.820 0.071 0.000 2.624 945 A HA 0.050 4.370 4.320 -0.000 0.000 0.231 945 A C -1.667 175.917 177.584 -0.001 0.000 1.034 945 A CA -0.074 51.983 52.037 0.033 0.000 0.754 945 A CB -1.359 17.664 19.000 0.038 0.000 0.953 945 A HN 0.201 nan 8.150 nan 0.000 0.509 946 P HA 0.296 nan 4.420 nan 0.000 0.306 946 P C -2.303 174.481 177.300 -0.860 0.000 1.309 946 P CA -1.497 61.429 63.100 -0.291 0.000 0.759 946 P CB -0.114 31.493 31.700 -0.154 0.000 1.314 947 P HA -0.074 nan 4.420 nan 0.000 0.229 947 P C 1.019 178.086 177.300 -0.388 0.000 1.150 947 P CA 1.351 64.015 63.100 -0.727 0.000 0.765 947 P CB -0.175 31.393 31.700 -0.219 0.000 0.783 948 E N -0.674 119.353 120.200 -0.289 0.000 2.427 948 E HA -0.093 4.256 4.350 -0.000 0.000 0.196 948 E C 1.224 177.734 176.600 -0.150 0.000 1.028 948 E CA 0.765 57.067 56.400 -0.164 0.000 0.864 948 E CB -0.035 29.598 29.700 -0.112 0.000 0.813 948 E HN 0.417 nan 8.360 nan 0.000 0.514 949 E N -1.794 118.271 120.200 -0.225 0.000 2.603 949 E HA 0.008 4.358 4.350 -0.000 0.000 0.224 949 E C 0.723 177.301 176.600 -0.037 0.000 0.896 949 E CA -0.013 56.318 56.400 -0.116 0.000 1.224 949 E CB 0.420 30.069 29.700 -0.086 0.000 1.206 949 E HN 0.316 nan 8.360 nan 0.000 0.576 950 Y N -1.001 119.307 120.300 0.013 0.000 2.353 950 Y HA 0.143 4.693 4.550 -0.000 0.000 0.294 950 Y C 2.094 178.001 175.900 0.012 0.000 1.135 950 Y CA -0.107 58.002 58.100 0.015 0.000 1.176 950 Y CB -1.019 37.454 38.460 0.021 0.000 1.124 950 Y HN -0.243 nan 8.280 nan 0.000 0.537 951 V N 2.329 122.392 119.914 0.248 0.000 2.363 951 V HA -0.274 3.846 4.120 -0.000 0.000 0.254 951 V C -0.460 175.685 176.094 0.086 0.000 1.074 951 V CA 2.613 65.008 62.300 0.158 0.000 1.069 951 V CB -1.882 29.991 31.823 0.085 0.000 0.659 951 V HN 0.348 nan 8.190 nan 0.000 0.455 952 P HA -0.049 nan 4.420 nan 0.000 0.215 952 P C 1.932 179.261 177.300 0.048 0.000 1.160 952 P CA 0.957 64.080 63.100 0.039 0.000 0.869 952 P CB -0.175 31.537 31.700 0.019 0.000 0.782 953 M N -0.753 118.886 119.600 0.063 0.000 2.327 953 M HA -0.187 4.293 4.480 -0.000 0.000 0.258 953 M C 1.412 177.748 176.300 0.060 0.000 1.079 953 M CA 1.480 56.819 55.300 0.065 0.000 1.056 953 M CB -0.301 32.355 32.600 0.093 0.000 1.387 953 M HN -0.182 nan 8.290 nan 0.000 0.423 954 V N -0.753 119.202 119.914 0.068 0.000 2.403 954 V HA -0.170 3.950 4.120 -0.000 0.000 0.239 954 V C 1.989 178.104 176.094 0.034 0.000 1.041 954 V CA 1.607 63.937 62.300 0.050 0.000 1.051 954 V CB -0.292 31.567 31.823 0.059 0.000 0.704 954 V HN 0.351 nan 8.190 nan 0.000 0.472 955 K N 0.582 121.003 120.400 0.035 0.000 2.293 955 K HA -0.230 4.090 4.320 -0.000 0.000 0.204 955 K C 1.841 178.451 176.600 0.017 0.000 1.045 955 K CA 1.702 58.003 56.287 0.023 0.000 0.933 955 K CB -0.233 32.280 32.500 0.021 0.000 0.736 955 K HN 0.543 nan 8.250 nan 0.000 0.463 956 E N -0.497 119.715 120.200 0.020 0.000 2.014 956 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 956 E C 1.881 178.487 176.600 0.010 0.000 0.980 956 E CA 1.347 57.756 56.400 0.015 0.000 0.807 956 E CB -0.187 29.524 29.700 0.017 0.000 0.770 956 E HN 0.085 nan 8.360 nan 0.000 0.451 957 V N 1.228 121.149 119.914 0.011 0.000 2.428 957 V HA -0.293 3.827 4.120 -0.000 0.000 0.255 957 V C 2.270 178.365 176.094 0.002 0.000 1.080 957 V CA 2.083 64.386 62.300 0.004 0.000 1.083 957 V CB -0.979 30.847 31.823 0.005 0.000 0.665 957 V HN 0.416 nan 8.190 nan 0.000 0.461 958 G N -0.757 108.046 108.800 0.006 0.000 2.394 958 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.215 958 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.215 958 G C 1.517 176.418 174.900 0.002 0.000 1.165 958 G CA 0.691 45.793 45.100 0.004 0.000 0.784 958 G HN 0.494 nan 8.290 nan 0.000 0.535 959 L N 0.815 122.039 121.223 0.003 0.000 2.056 959 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 959 L C 3.283 180.153 176.870 -0.001 0.000 1.078 959 L CA 1.042 55.883 54.840 0.002 0.000 0.749 959 L CB -0.298 41.763 42.059 0.003 0.000 0.901 959 L HN 0.256 nan 8.230 nan 0.000 0.433 960 A N -0.419 122.400 122.820 -0.002 0.000 2.067 960 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 960 A C 2.169 179.747 177.584 -0.009 0.000 1.158 960 A CA 1.280 53.314 52.037 -0.005 0.000 0.661 960 A CB -0.431 18.566 19.000 -0.006 0.000 0.801 960 A HN 0.346 nan 8.150 nan 0.000 0.452 961 L N -0.877 120.340 121.223 -0.009 0.000 2.249 961 L HA 0.136 4.476 4.340 -0.000 0.000 0.207 961 L C 2.252 179.117 176.870 -0.010 0.000 1.090 961 L CA 1.489 56.322 54.840 -0.012 0.000 0.802 961 L CB -0.455 41.597 42.059 -0.011 0.000 0.947 961 L HN 0.387 nan 8.230 nan 0.000 0.453 962 R N -0.896 119.601 120.500 -0.006 0.000 2.083 962 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 962 R C 1.958 178.255 176.300 -0.006 0.000 1.137 962 R CA 2.124 58.221 56.100 -0.005 0.000 0.951 962 R CB -0.464 29.834 30.300 -0.003 0.000 0.851 962 R HN 0.398 nan 8.270 nan 0.000 0.434 963 T N 2.083 116.634 114.554 -0.005 0.000 2.607 963 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 963 T C 1.700 176.396 174.700 -0.007 0.000 1.049 963 T CA 1.543 63.640 62.100 -0.005 0.000 1.162 963 T CB -0.397 68.469 68.868 -0.003 0.000 0.863 963 T HN 0.193 nan 8.240 nan 0.000 0.424 964 L N 0.943 122.160 121.223 -0.010 0.000 2.042 964 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 964 L C 2.151 179.012 176.870 -0.015 0.000 1.076 964 L CA 1.599 56.431 54.840 -0.014 0.000 0.749 964 L CB -0.872 41.174 42.059 -0.021 0.000 0.893 964 L HN 0.277 nan 8.230 nan 0.000 0.432 965 L N -0.703 120.512 121.223 -0.014 0.000 2.093 965 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 965 L C 2.643 179.504 176.870 -0.015 0.000 1.085 965 L CA 1.074 55.905 54.840 -0.015 0.000 0.755 965 L CB -0.864 41.187 42.059 -0.012 0.000 0.904 965 L HN 0.386 nan 8.230 nan 0.000 0.435 966 A N -0.748 122.065 122.820 -0.012 0.000 1.930 966 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 966 A C 2.348 179.925 177.584 -0.013 0.000 1.175 966 A CA 2.072 54.102 52.037 -0.011 0.000 0.627 966 A CB -0.753 18.243 19.000 -0.007 0.000 0.815 966 A HN 0.330 nan 8.150 nan 0.000 0.443 967 T N -0.417 114.131 114.554 -0.011 0.000 2.867 967 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 967 T C 1.816 176.506 174.700 -0.018 0.000 1.057 967 T CA 1.529 63.623 62.100 -0.010 0.000 1.136 967 T CB -0.243 68.623 68.868 -0.004 0.000 0.874 967 T HN 0.163 nan 8.240 nan 0.000 0.466 968 V N 1.667 121.567 119.914 -0.022 0.000 2.548 968 V HA -0.106 4.014 4.120 -0.000 0.000 0.249 968 V C 2.270 178.335 176.094 -0.048 0.000 1.055 968 V CA 1.411 63.691 62.300 -0.034 0.000 1.065 968 V CB -0.432 31.372 31.823 -0.032 0.000 0.681 968 V HN 0.394 nan 8.190 nan 0.000 0.462 969 D N 0.201 120.578 120.400 -0.038 0.000 2.144 969 D HA -0.144 4.495 4.640 -0.000 0.000 0.200 969 D C 2.191 178.464 176.300 -0.045 0.000 0.978 969 D CA 1.138 55.112 54.000 -0.042 0.000 0.833 969 D CB -0.087 40.698 40.800 -0.026 0.000 0.961 969 D HN 0.547 nan 8.370 nan 0.000 0.470 970 E N -0.356 119.825 120.200 -0.033 0.000 2.274 970 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 970 E C 1.538 178.116 176.600 -0.037 0.000 0.996 970 E CA 0.743 57.126 56.400 -0.028 0.000 0.840 970 E CB 0.144 29.834 29.700 -0.016 0.000 0.772 970 E HN 0.169 nan 8.360 nan 0.000 0.491 971 T N 0.669 115.194 114.554 -0.048 0.000 3.035 971 T HA 0.064 4.414 4.350 -0.000 0.000 0.259 971 T C 1.882 176.524 174.700 -0.095 0.000 1.078 971 T CA 0.156 62.225 62.100 -0.051 0.000 1.132 971 T CB 0.078 68.925 68.868 -0.036 0.000 0.900 971 T HN 0.055 nan 8.240 nan 0.000 0.480 972 I N 1.606 122.077 120.570 -0.165 0.000 2.179 972 I HA -0.098 4.071 4.170 -0.000 0.000 0.242 972 I C -0.816 175.067 176.117 -0.391 0.000 1.088 972 I CA 1.248 62.324 61.300 -0.373 0.000 1.357 972 I CB -1.126 36.595 38.000 -0.465 0.000 1.051 972 I HN 0.130 nan 8.210 nan 0.000 0.409 973 P HA -0.223 nan 4.420 nan 0.000 0.217 973 P C 1.815 179.157 177.300 0.071 0.000 1.148 973 P CA 1.309 64.417 63.100 0.014 0.000 0.834 973 P CB 0.036 31.741 31.700 0.009 0.000 0.783 974 L N -1.747 119.489 121.223 0.021 0.000 2.072 974 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 974 L C 0.956 177.873 176.870 0.078 0.000 1.079 974 L CA 1.312 56.176 54.840 0.041 0.000 0.752 974 L CB -0.795 41.272 42.059 0.014 0.000 0.906 974 L HN -0.188 nan 8.230 nan 0.000 0.436 975 L N -0.005 121.272 121.223 0.091 0.000 2.466 975 L HA 0.293 4.633 4.340 -0.000 0.000 0.257 975 L C -1.866 175.137 176.870 0.222 0.000 1.189 975 L CA -2.144 52.768 54.840 0.120 0.000 0.813 975 L CB -0.760 41.345 42.059 0.077 0.000 1.118 975 L HN -0.098 nan 8.230 nan 0.000 0.471 976 P HA -0.096 nan 4.420 nan 0.000 0.267 976 P C -0.059 177.233 177.300 -0.013 0.000 1.195 976 P CA 0.290 63.428 63.100 0.063 0.000 0.773 976 P CB 0.602 32.325 31.700 0.038 0.000 0.837 977 A N 2.378 125.103 122.820 -0.157 0.000 1.902 977 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 977 A C 2.154 179.566 177.584 -0.287 0.000 1.181 977 A CA 2.171 53.967 52.037 -0.401 0.000 0.623 977 A CB -1.687 17.163 19.000 -0.249 0.000 0.818 977 A HN 0.617 nan 8.150 nan 0.000 0.443 978 S N 0.018 115.650 115.700 -0.114 0.000 2.399 978 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 978 S C 1.809 176.405 174.600 -0.007 0.000 1.022 978 S CA 1.888 60.056 58.200 -0.054 0.000 0.983 978 S CB -1.433 61.752 63.200 -0.025 0.000 0.803 978 S HN 0.835 nan 8.310 nan 0.000 0.480 979 T N -1.133 113.444 114.554 0.039 0.000 3.148 979 T HA 0.122 4.472 4.350 -0.000 0.000 0.253 979 T C 1.220 176.023 174.700 0.172 0.000 1.134 979 T CA 0.398 62.554 62.100 0.094 0.000 1.051 979 T CB -0.925 68.003 68.868 0.099 0.000 0.959 979 T HN 0.691 nan 8.240 nan 0.000 0.525 980 H N -0.173 118.899 119.070 0.003 0.000 2.524 980 H HA 0.162 4.718 4.556 -0.000 0.000 0.282 980 H C 2.500 177.829 175.328 0.002 0.000 1.016 980 H CA 0.479 56.529 56.048 0.003 0.000 1.270 980 H CB 0.252 30.016 29.762 0.003 0.000 1.394 980 H HN 0.216 nan 8.280 nan 0.000 0.568 981 R N 1.332 121.904 120.500 0.120 0.000 2.075 981 R HA -0.058 4.282 4.340 -0.000 0.000 0.226 981 R C 2.083 178.410 176.300 0.044 0.000 1.114 981 R CA 1.065 57.205 56.100 0.066 0.000 0.972 981 R CB -0.029 30.296 30.300 0.041 0.000 0.869 981 R HN 0.264 nan 8.270 nan 0.000 0.437 982 E N -0.164 120.061 120.200 0.040 0.000 2.118 982 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 982 E C 1.722 178.335 176.600 0.022 0.000 0.992 982 E CA 1.498 57.913 56.400 0.026 0.000 0.804 982 E CB -0.054 29.660 29.700 0.024 0.000 0.741 982 E HN 0.372 nan 8.360 nan 0.000 0.458 983 I N 0.234 120.819 120.570 0.026 0.000 2.353 983 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 983 I C 2.131 178.249 176.117 0.002 0.000 1.119 983 I CA 0.924 62.229 61.300 0.008 0.000 1.417 983 I CB -0.113 37.884 38.000 -0.005 0.000 1.078 983 I HN 0.077 nan 8.210 nan 0.000 0.421 984 E N 0.224 120.432 120.200 0.013 0.000 2.107 984 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 984 E C 2.095 178.699 176.600 0.008 0.000 0.982 984 E CA 1.031 57.437 56.400 0.009 0.000 0.809 984 E CB 0.068 29.783 29.700 0.025 0.000 0.756 984 E HN 0.211 nan 8.360 nan 0.000 0.459 985 M N 0.215 119.822 119.600 0.012 0.000 2.099 985 M HA -0.069 4.411 4.480 -0.000 0.000 0.262 985 M C 2.100 178.402 176.300 0.004 0.000 1.067 985 M CA 1.488 56.793 55.300 0.009 0.000 1.124 985 M CB -0.435 32.172 32.600 0.011 0.000 1.353 985 M HN 0.138 nan 8.290 nan 0.000 0.410 986 A N -0.970 121.851 122.820 0.002 0.000 2.024 986 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 986 A C 2.076 179.655 177.584 -0.007 0.000 1.164 986 A CA 1.796 53.831 52.037 -0.003 0.000 0.643 986 A CB -0.712 18.285 19.000 -0.005 0.000 0.806 986 A HN 0.657 nan 8.150 nan 0.000 0.451 987 Q N -1.065 118.731 119.800 -0.007 0.000 2.137 987 Q HA -0.145 4.195 4.340 -0.000 0.000 0.198 987 Q C 2.148 178.144 176.000 -0.007 0.000 0.960 987 Q CA 1.464 57.261 55.803 -0.010 0.000 0.847 987 Q CB -0.098 28.634 28.738 -0.011 0.000 0.915 987 Q HN 0.545 nan 8.270 nan 0.000 0.448 988 K N 1.147 121.546 120.400 -0.003 0.000 2.097 988 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 988 K C 1.761 178.360 176.600 -0.001 0.000 1.050 988 K CA 0.844 57.130 56.287 -0.001 0.000 0.938 988 K CB -0.551 31.950 32.500 0.002 0.000 0.718 988 K HN 0.114 nan 8.250 nan 0.000 0.442 989 L N 0.813 122.035 121.223 -0.002 0.000 2.081 989 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 989 L C 1.934 178.802 176.870 -0.004 0.000 1.080 989 L CA 1.676 56.515 54.840 -0.002 0.000 0.754 989 L CB -0.584 41.474 42.059 -0.002 0.000 0.893 989 L HN 0.304 nan 8.230 nan 0.000 0.433 990 L N -0.881 120.337 121.223 -0.008 0.000 2.093 990 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 990 L C 2.366 179.232 176.870 -0.007 0.000 1.085 990 L CA 0.907 55.741 54.840 -0.010 0.000 0.755 990 L CB -0.704 41.346 42.059 -0.015 0.000 0.904 990 L HN 0.334 nan 8.230 nan 0.000 0.435 991 N N -0.083 118.614 118.700 -0.005 0.000 2.104 991 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 991 N C 2.112 177.621 175.510 -0.001 0.000 1.024 991 N CA 1.912 54.960 53.050 -0.003 0.000 0.853 991 N CB -0.259 38.227 38.487 -0.002 0.000 1.008 991 N HN 0.393 nan 8.380 nan 0.000 0.424 992 S N 0.324 116.024 115.700 -0.000 0.000 2.402 992 S HA -0.074 4.396 4.470 -0.000 0.000 0.229 992 S C 1.397 175.999 174.600 0.003 0.000 1.021 992 S CA 0.952 59.153 58.200 0.002 0.000 0.974 992 S CB -0.107 63.095 63.200 0.003 0.000 0.800 992 S HN 0.087 nan 8.310 nan 0.000 0.484 993 D N 1.217 121.618 120.400 0.002 0.000 2.178 993 D HA 0.042 4.682 4.640 -0.000 0.000 0.202 993 D C 1.729 178.031 176.300 0.003 0.000 0.974 993 D CA 0.541 54.543 54.000 0.003 0.000 0.841 993 D CB -0.370 40.430 40.800 -0.000 0.000 0.953 993 D HN 0.351 nan 8.370 nan 0.000 0.478 994 L N 0.369 121.592 121.223 0.000 0.000 2.179 994 L HA 0.121 4.461 4.340 -0.000 0.000 0.208 994 L C 2.159 179.030 176.870 0.002 0.000 1.096 994 L CA 1.250 56.090 54.840 0.000 0.000 0.779 994 L CB -0.682 41.377 42.059 -0.001 0.000 0.922 994 L HN 0.023 nan 8.230 nan 0.000 0.443 995 G N -0.951 107.850 108.800 0.002 0.000 2.491 995 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.218 995 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.218 995 G C 1.483 176.385 174.900 0.002 0.000 1.180 995 G CA 0.942 46.043 45.100 0.002 0.000 0.774 995 G HN 0.505 nan 8.290 nan 0.000 0.562 996 E N -0.194 120.009 120.200 0.005 0.000 2.031 996 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 996 E C 2.451 179.056 176.600 0.007 0.000 0.994 996 E CA 1.138 57.543 56.400 0.009 0.000 0.800 996 E CB -0.251 29.457 29.700 0.013 0.000 0.752 996 E HN 0.329 nan 8.360 nan 0.000 0.447 997 L N 0.708 121.934 121.223 0.005 0.000 2.131 997 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 997 L C 2.030 178.897 176.870 -0.006 0.000 1.092 997 L CA 1.536 56.376 54.840 0.001 0.000 0.759 997 L CB -0.151 41.909 42.059 0.001 0.000 0.903 997 L HN 0.228 nan 8.230 nan 0.000 0.435 998 I N -0.569 119.999 120.570 -0.003 0.000 2.584 998 I HA -0.150 4.020 4.170 -0.000 0.000 0.255 998 I C 1.919 178.028 176.117 -0.013 0.000 1.145 998 I CA 0.379 61.677 61.300 -0.004 0.000 1.462 998 I CB -0.402 37.598 38.000 0.000 0.000 1.102 998 I HN 0.324 nan 8.210 nan 0.000 0.433 999 N N 1.106 119.798 118.700 -0.012 0.000 2.084 999 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 999 N C 1.718 177.204 175.510 -0.040 0.000 1.030 999 N CA 1.150 54.186 53.050 -0.023 0.000 0.849 999 N CB -0.164 38.316 38.487 -0.010 0.000 1.012 999 N HN 0.117 nan 8.380 nan 0.000 0.423 1000 K N 0.778 121.168 120.400 -0.017 0.000 2.283 1000 K HA 0.006 4.326 4.320 -0.000 0.000 0.202 1000 K C 1.864 178.439 176.600 -0.042 0.000 1.048 1000 K CA 0.351 56.638 56.287 -0.001 0.000 0.948 1000 K CB -0.321 32.202 32.500 0.039 0.000 0.742 1000 K HN 0.352 nan 8.250 nan 0.000 0.458 1001 M N 0.667 120.236 119.600 -0.051 0.000 2.115 1001 M HA -0.117 4.363 4.480 -0.000 0.000 0.261 1001 M C 1.604 177.887 176.300 -0.028 0.000 1.079 1001 M CA 1.585 56.848 55.300 -0.063 0.000 1.143 1001 M CB -0.020 32.567 32.600 -0.021 0.000 1.332 1001 M HN -0.110 nan 8.290 nan 0.000 0.421 1002 K N 0.416 120.800 120.400 -0.026 0.000 2.366 1002 K HA -0.169 4.151 4.320 -0.000 0.000 0.202 1002 K C 1.746 178.301 176.600 -0.074 0.000 1.045 1002 K CA 1.060 57.328 56.287 -0.032 0.000 0.934 1002 K CB -0.197 32.281 32.500 -0.036 0.000 0.746 1002 K HN 0.438 nan 8.250 nan 0.000 0.470 1003 L N -0.871 120.271 121.223 -0.136 0.000 2.221 1003 L HA 0.026 4.366 4.340 -0.000 0.000 0.202 1003 L C 2.271 179.072 176.870 -0.116 0.000 1.074 1003 L CA 0.450 55.125 54.840 -0.274 0.000 0.795 1003 L CB -0.197 41.408 42.059 -0.755 0.000 0.960 1003 L HN 0.063 nan 8.230 nan 0.000 0.458 1004 A N -0.775 122.033 122.820 -0.020 0.000 2.121 1004 A HA -0.181 4.138 4.320 -0.000 0.000 0.218 1004 A C 2.123 179.820 177.584 0.187 0.000 1.154 1004 A CA 1.183 53.312 52.037 0.152 0.000 0.679 1004 A CB -0.256 18.765 19.000 0.036 0.000 0.795 1004 A HN 0.467 nan 8.150 nan 0.000 0.458 1005 Q N -1.180 118.694 119.800 0.124 0.000 2.089 1005 Q HA -0.160 4.180 4.340 -0.000 0.000 0.195 1005 Q C 2.277 178.287 176.000 0.016 0.000 0.963 1005 Q CA 1.273 57.150 55.803 0.123 0.000 0.834 1005 Q CB -0.168 28.625 28.738 0.092 0.000 0.906 1005 Q HN 0.876 nan 8.270 nan 0.000 0.452 1006 Q N 0.096 119.847 119.800 -0.082 0.000 2.181 1006 Q HA -0.172 4.167 4.340 -0.000 0.000 0.205 1006 Q C -0.024 175.735 176.000 -0.402 0.000 0.980 1006 Q CA 1.254 56.885 55.803 -0.287 0.000 0.862 1006 Q CB 0.156 28.649 28.738 -0.409 0.000 0.905 1006 Q HN 0.382 nan 8.270 nan 0.000 0.429 1007 Y N 0.355 120.681 120.300 0.043 0.000 2.724 1007 Y HA 0.285 4.835 4.550 -0.000 0.000 0.370 1007 Y C -0.584 175.375 175.900 0.098 0.000 0.978 1007 Y CA -0.963 57.188 58.100 0.085 0.000 1.443 1007 Y CB 0.732 39.285 38.460 0.155 0.000 1.386 1007 Y HN -0.145 nan 8.280 nan 0.000 0.557 1008 V N 0.557 120.556 119.914 0.141 0.000 2.775 1008 V HA 0.059 4.179 4.120 -0.000 0.000 0.299 1008 V C 0.473 176.630 176.094 0.106 0.000 1.062 1008 V CA -1.230 61.147 62.300 0.129 0.000 1.063 1008 V CB 0.734 32.607 31.823 0.084 0.000 0.994 1008 V HN 0.627 nan 8.190 nan 0.000 0.483 1009 M N 2.326 121.985 119.600 0.098 0.000 3.574 1009 M HA -0.149 4.331 4.480 -0.000 0.000 0.163 1009 M C -0.149 176.204 176.300 0.089 0.000 1.436 1009 M CA 1.114 56.460 55.300 0.076 0.000 0.948 1009 M CB -1.905 30.726 32.600 0.052 0.000 1.302 1009 M HN 0.973 nan 8.290 nan 0.000 0.523 1010 T N -1.592 113.023 114.554 0.101 0.000 2.830 1010 T HA 0.429 4.779 4.350 -0.000 0.000 0.322 1010 T C 0.821 175.564 174.700 0.070 0.000 1.501 1010 T CA -0.359 61.805 62.100 0.107 0.000 1.036 1010 T CB 1.518 70.499 68.868 0.189 0.000 1.379 1010 T HN 0.429 nan 8.240 nan 0.000 0.493 1011 S N 0.880 116.604 115.700 0.040 0.000 2.399 1011 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 1011 S C 1.873 176.457 174.600 -0.026 0.000 1.022 1011 S CA 0.740 58.940 58.200 0.001 0.000 0.983 1011 S CB -0.389 62.801 63.200 -0.016 0.000 0.803 1011 S HN 0.568 nan 8.310 nan 0.000 0.480 1012 L N 1.184 122.394 121.223 -0.023 0.000 2.313 1012 L HA -0.007 4.333 4.340 -0.000 0.000 0.214 1012 L C 3.021 179.912 176.870 0.035 0.000 1.119 1012 L CA 1.056 55.840 54.840 -0.093 0.000 0.809 1012 L CB -0.458 41.487 42.059 -0.190 0.000 0.933 1012 L HN 0.508 nan 8.230 nan 0.000 0.449 1013 Q N 0.106 119.995 119.800 0.148 0.000 2.230 1013 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 1013 Q C 1.999 178.057 176.000 0.097 0.000 0.963 1013 Q CA 1.134 57.055 55.803 0.197 0.000 0.866 1013 Q CB 0.066 28.930 28.738 0.209 0.000 0.931 1013 Q HN 0.461 nan 8.270 nan 0.000 0.452 1014 Q N 0.358 120.180 119.800 0.036 0.000 2.297 1014 Q HA -0.159 4.180 4.340 -0.000 0.000 0.204 1014 Q C 1.369 177.338 176.000 -0.051 0.000 0.962 1014 Q CA 1.283 57.088 55.803 0.004 0.000 0.879 1014 Q CB 0.327 29.063 28.738 -0.004 0.000 0.947 1014 Q HN 0.314 nan 8.270 nan 0.000 0.462 1015 E N -0.499 119.626 120.200 -0.124 0.000 2.042 1015 E HA -0.110 4.240 4.350 -0.000 0.000 0.189 1015 E C 1.294 177.731 176.600 -0.272 0.000 0.974 1015 E CA 1.109 57.357 56.400 -0.253 0.000 0.806 1015 E CB -0.454 28.994 29.700 -0.421 0.000 0.769 1015 E HN 0.333 nan 8.360 nan 0.000 0.451 1016 Y N 1.028 121.298 120.300 -0.050 0.000 2.569 1016 Y HA -0.007 4.543 4.550 -0.000 0.000 0.293 1016 Y C 1.966 177.820 175.900 -0.078 0.000 1.144 1016 Y CA 0.941 59.011 58.100 -0.049 0.000 1.321 1016 Y CB -0.057 38.394 38.460 -0.015 0.000 0.982 1016 Y HN 0.039 nan 8.280 nan 0.000 0.558 1017 K N 0.139 120.549 120.400 0.016 0.000 2.098 1017 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 1017 K C 1.875 178.451 176.600 -0.040 0.000 1.051 1017 K CA 0.820 57.078 56.287 -0.048 0.000 0.957 1017 K CB -0.015 32.460 32.500 -0.041 0.000 0.738 1017 K HN 0.254 nan 8.250 nan 0.000 0.447 1018 K N 0.972 121.347 120.400 -0.042 0.000 2.152 1018 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 1018 K C 2.076 178.657 176.600 -0.032 0.000 1.048 1018 K CA 1.321 57.582 56.287 -0.042 0.000 0.933 1018 K CB -0.046 32.419 32.500 -0.059 0.000 0.721 1018 K HN 0.205 nan 8.250 nan 0.000 0.447 1019 Q N 0.142 119.930 119.800 -0.021 0.000 2.297 1019 Q HA 0.023 4.362 4.340 -0.000 0.000 0.204 1019 Q C 2.029 178.037 176.000 0.015 0.000 0.962 1019 Q CA 0.800 56.608 55.803 0.008 0.000 0.879 1019 Q CB 0.098 28.871 28.738 0.058 0.000 0.947 1019 Q HN 0.337 nan 8.270 nan 0.000 0.462 1020 M N -0.121 119.477 119.600 -0.003 0.000 2.123 1020 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 1020 M C 1.831 178.125 176.300 -0.010 0.000 1.069 1020 M CA 1.297 56.583 55.300 -0.024 0.000 1.133 1020 M CB 0.049 32.597 32.600 -0.087 0.000 1.356 1020 M HN 0.233 nan 8.290 nan 0.000 0.415 1021 L N -1.132 120.086 121.223 -0.009 0.000 2.201 1021 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 1021 L C 2.255 179.146 176.870 0.035 0.000 1.105 1021 L CA 1.114 55.962 54.840 0.012 0.000 0.775 1021 L CB -1.031 41.030 42.059 0.004 0.000 0.913 1021 L HN 0.332 nan 8.230 nan 0.000 0.440 1022 T N -0.087 114.475 114.554 0.014 0.000 2.857 1022 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 1022 T C 1.954 176.685 174.700 0.052 0.000 1.048 1022 T CA 1.213 63.324 62.100 0.017 0.000 1.139 1022 T CB 0.037 68.899 68.868 -0.011 0.000 0.874 1022 T HN 0.431 nan 8.240 nan 0.000 0.455 1023 A N 0.836 123.678 122.820 0.036 0.000 2.014 1023 A HA 0.349 4.669 4.320 -0.000 0.000 0.218 1023 A C 2.440 180.046 177.584 0.038 0.000 1.163 1023 A CA 1.491 53.548 52.037 0.034 0.000 0.652 1023 A CB -0.607 18.405 19.000 0.020 0.000 0.808 1023 A HN 0.481 nan 8.150 nan 0.000 0.449 1024 A N -1.697 121.149 122.820 0.043 0.000 1.975 1024 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 1024 A C 2.041 179.651 177.584 0.044 0.000 1.170 1024 A CA 1.243 53.299 52.037 0.032 0.000 0.656 1024 A CB -0.786 18.229 19.000 0.024 0.000 0.821 1024 A HN 0.667 nan 8.150 nan 0.000 0.449 1025 H N 0.356 119.419 119.070 -0.012 0.000 2.456 1025 H HA 0.007 4.563 4.556 -0.000 0.000 0.296 1025 H C 2.004 177.324 175.328 -0.013 0.000 1.079 1025 H CA 1.523 57.564 56.048 -0.012 0.000 1.322 1025 H CB -0.002 29.753 29.762 -0.011 0.000 1.388 1025 H HN 0.403 nan 8.280 nan 0.000 0.538 1026 A N 0.884 123.781 122.820 0.129 0.000 1.975 1026 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 1026 A C 2.420 180.001 177.584 -0.005 0.000 1.170 1026 A CA 0.687 52.772 52.037 0.081 0.000 0.656 1026 A CB -0.526 18.520 19.000 0.076 0.000 0.821 1026 A HN 0.384 nan 8.150 nan 0.000 0.449 1027 L N -0.179 121.037 121.223 -0.012 0.000 2.131 1027 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 1027 L C 2.413 179.244 176.870 -0.065 0.000 1.092 1027 L CA 2.062 56.884 54.840 -0.030 0.000 0.759 1027 L CB -0.622 41.425 42.059 -0.020 0.000 0.903 1027 L HN 0.324 nan 8.230 nan 0.000 0.435 1028 A N -1.426 121.327 122.820 -0.112 0.000 1.878 1028 A HA -0.024 4.296 4.320 -0.000 0.000 0.213 1028 A C 2.176 179.661 177.584 -0.164 0.000 1.192 1028 A CA 1.319 53.265 52.037 -0.152 0.000 0.619 1028 A CB -0.917 17.954 19.000 -0.215 0.000 0.837 1028 A HN 0.229 nan 8.150 nan 0.000 0.446 1029 V N 1.016 120.808 119.914 -0.205 0.000 2.380 1029 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 1029 V C 1.896 177.944 176.094 -0.077 0.000 1.063 1029 V CA 2.357 64.575 62.300 -0.136 0.000 1.055 1029 V CB -0.764 31.012 31.823 -0.077 0.000 0.657 1029 V HN 0.474 nan 8.190 nan 0.000 0.455 1030 D N -0.202 120.161 120.400 -0.062 0.000 2.277 1030 D HA 0.043 4.683 4.640 -0.000 0.000 0.208 1030 D C 2.124 178.396 176.300 -0.047 0.000 0.962 1030 D CA 1.246 55.222 54.000 -0.041 0.000 0.865 1030 D CB 0.068 40.853 40.800 -0.025 0.000 0.939 1030 D HN 0.464 nan 8.370 nan 0.000 0.510 1031 A N 0.838 123.620 122.820 -0.064 0.000 1.930 1031 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 1031 A C 2.015 179.550 177.584 -0.082 0.000 1.176 1031 A CA 0.872 52.869 52.037 -0.067 0.000 0.632 1031 A CB -0.132 18.823 19.000 -0.075 0.000 0.819 1031 A HN 0.076 nan 8.150 nan 0.000 0.445 1032 K N 0.172 120.516 120.400 -0.093 0.000 2.211 1032 K HA -0.071 4.248 4.320 -0.000 0.000 0.203 1032 K C 1.492 178.051 176.600 -0.068 0.000 1.050 1032 K CA 1.463 57.689 56.287 -0.101 0.000 0.945 1032 K CB -0.232 32.206 32.500 -0.103 0.000 0.732 1032 K HN 0.599 nan 8.250 nan 0.000 0.451 1033 N N 0.552 119.222 118.700 -0.051 0.000 2.354 1033 N HA -0.086 4.654 4.740 -0.000 0.000 0.179 1033 N C 1.674 177.168 175.510 -0.026 0.000 1.021 1033 N CA 0.142 53.173 53.050 -0.031 0.000 0.887 1033 N CB 0.053 38.527 38.487 -0.021 0.000 0.974 1033 N HN 0.010 nan 8.380 nan 0.000 0.437 1034 L N 1.813 123.016 121.223 -0.033 0.000 1.994 1034 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 1034 L C 1.966 178.821 176.870 -0.025 0.000 1.071 1034 L CA 1.364 56.189 54.840 -0.026 0.000 0.745 1034 L CB -0.753 41.287 42.059 -0.031 0.000 0.892 1034 L HN 0.197 nan 8.230 nan 0.000 0.431 1035 L N -0.386 120.813 121.223 -0.040 0.000 2.051 1035 L HA -0.314 4.026 4.340 -0.000 0.000 0.214 1035 L C 2.207 179.072 176.870 -0.008 0.000 1.076 1035 L CA 2.350 57.169 54.840 -0.034 0.000 0.758 1035 L CB -0.505 41.500 42.059 -0.090 0.000 0.890 1035 L HN 0.547 nan 8.230 nan 0.000 0.433 1036 D N -1.271 119.121 120.400 -0.013 0.000 2.144 1036 D HA -0.161 4.478 4.640 -0.000 0.000 0.200 1036 D C 2.098 178.403 176.300 0.009 0.000 0.978 1036 D CA 1.051 55.053 54.000 0.003 0.000 0.833 1036 D CB 0.183 40.981 40.800 -0.003 0.000 0.961 1036 D HN 0.155 nan 8.370 nan 0.000 0.470 1037 V N 0.643 120.559 119.914 0.004 0.000 2.233 1037 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 1037 V C 2.566 178.669 176.094 0.015 0.000 1.050 1037 V CA 1.620 63.925 62.300 0.009 0.000 1.010 1037 V CB -0.493 31.333 31.823 0.005 0.000 0.637 1037 V HN 0.338 nan 8.190 nan 0.000 0.444 1038 I N 0.081 120.658 120.570 0.012 0.000 2.185 1038 I HA -0.315 3.855 4.170 -0.000 0.000 0.246 1038 I C 2.264 178.395 176.117 0.023 0.000 1.088 1038 I CA 1.953 63.262 61.300 0.015 0.000 1.347 1038 I CB -0.479 37.527 38.000 0.009 0.000 1.041 1038 I HN 0.365 nan 8.210 nan 0.000 0.415 1039 D N 0.309 120.726 120.400 0.029 0.000 2.117 1039 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 1039 D C 2.279 178.596 176.300 0.028 0.000 0.982 1039 D CA 1.063 55.084 54.000 0.035 0.000 0.828 1039 D CB -0.167 40.661 40.800 0.046 0.000 0.967 1039 D HN 0.365 nan 8.370 nan 0.000 0.464 1040 Q N -0.219 119.595 119.800 0.024 0.000 2.297 1040 Q HA -0.031 4.309 4.340 -0.000 0.000 0.208 1040 Q C 1.624 177.638 176.000 0.023 0.000 0.981 1040 Q CA 1.227 57.042 55.803 0.021 0.000 0.876 1040 Q CB 0.016 28.765 28.738 0.018 0.000 0.921 1040 Q HN 0.189 nan 8.270 nan 0.000 0.446 1041 A N 0.156 122.991 122.820 0.025 0.000 2.275 1041 A HA 0.066 4.386 4.320 -0.000 0.000 0.212 1041 A C 1.594 179.196 177.584 0.031 0.000 1.201 1041 A CA 0.069 52.124 52.037 0.031 0.000 0.843 1041 A CB 0.207 19.230 19.000 0.038 0.000 0.873 1041 A HN 0.143 nan 8.150 nan 0.000 0.492 1042 R N -1.019 119.496 120.500 0.026 0.000 2.221 1042 R HA 0.314 4.654 4.340 -0.000 0.000 0.195 1042 R C 1.561 177.873 176.300 0.020 0.000 0.956 1042 R CA 0.226 56.340 56.100 0.023 0.000 1.064 1042 R CB -0.184 30.129 30.300 0.021 0.000 1.049 1042 R HN 0.386 nan 8.270 nan 0.000 0.534 1043 L N 1.140 122.375 121.223 0.019 0.000 2.017 1043 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 1043 L C 2.596 179.475 176.870 0.015 0.000 1.073 1043 L CA 1.445 56.295 54.840 0.016 0.000 0.745 1043 L CB -0.422 41.647 42.059 0.016 0.000 0.894 1043 L HN 0.130 nan 8.230 nan 0.000 0.432 1044 K N 0.319 120.729 120.400 0.017 0.000 2.001 1044 K HA -0.272 4.048 4.320 -0.000 0.000 0.214 1044 K C 2.231 178.840 176.600 0.016 0.000 1.050 1044 K CA 2.087 58.384 56.287 0.016 0.000 0.934 1044 K CB -0.229 32.282 32.500 0.019 0.000 0.718 1044 K HN 0.174 nan 8.250 nan 0.000 0.443 1045 M N 0.800 120.412 119.600 0.020 0.000 2.260 1045 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 1045 M C 1.631 177.940 176.300 0.015 0.000 1.066 1045 M CA 1.441 56.752 55.300 0.020 0.000 1.082 1045 M CB 0.091 32.707 32.600 0.026 0.000 1.388 1045 M HN 0.192 nan 8.290 nan 0.000 0.419 1046 L N -0.805 120.426 121.223 0.013 0.000 2.307 1046 L HA 0.193 4.533 4.340 -0.000 0.000 0.211 1046 L C 1.422 178.297 176.870 0.008 0.000 1.099 1046 L CA 0.014 54.860 54.840 0.010 0.000 0.816 1046 L CB -0.348 41.716 42.059 0.009 0.000 0.952 1046 L HN 0.337 nan 8.230 nan 0.000 0.455 1047 G N 0.000 108.805 108.800 0.008 0.000 5.446 1047 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1047 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1047 G CA 0.000 45.104 45.100 0.007 0.000 0.502 1047 G HN 0.000 nan 8.290 nan 0.000 0.925