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 1ow8_1_C DATA FIRST_RESID 906 DATA SEQUENCE PQEISPPPTA NLDRSNDKVY ENVTGLVKAV IEMSSKIQPA PPEEYVPMVK DATA SEQUENCE EVGLALRTLL ATVDETIPLL PASTHREIEM AQKLLNSDLG ELINKMKLAQ DATA SEQUENCE QYVMTSLQQE YKKQMLTAAH ALAVDAKNLL DVIDQARLKM LG 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 906 P HA 0.000 nan 4.420 nan 0.000 0.216 906 P C 0.000 177.302 177.300 0.003 0.000 1.155 906 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 906 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 907 Q N 0.742 120.545 119.800 0.003 0.000 1.932 907 Q HA -0.258 4.082 4.340 -0.000 0.000 0.407 907 Q C -0.339 175.666 176.000 0.007 0.000 0.787 907 Q CA 1.950 57.755 55.803 0.005 0.000 0.852 907 Q CB -1.025 27.716 28.738 0.004 0.000 3.472 907 Q HN 0.327 nan 8.270 nan 0.000 0.793 908 E N 0.770 120.975 120.200 0.007 0.000 3.595 908 E HA -0.079 4.271 4.350 -0.000 0.000 0.289 908 E C -0.436 176.170 176.600 0.010 0.000 0.821 908 E CA 1.518 57.923 56.400 0.008 0.000 0.990 908 E CB -0.264 29.441 29.700 0.008 0.000 0.947 908 E HN 0.332 nan 8.360 nan 0.000 0.547 909 I N 1.289 121.865 120.570 0.009 0.000 2.775 909 I HA 0.138 4.308 4.170 -0.000 0.000 0.295 909 I C -1.031 175.091 176.117 0.009 0.000 1.287 909 I CA -0.368 60.938 61.300 0.010 0.000 1.029 909 I CB 2.041 40.047 38.000 0.011 0.000 1.282 909 I HN 0.253 nan 8.210 nan 0.000 0.426 910 S N 7.223 122.928 115.700 0.008 0.000 2.489 910 S HA 0.605 5.075 4.470 -0.000 0.000 0.291 910 S C -2.385 172.222 174.600 0.011 0.000 1.151 910 S CA -0.894 57.311 58.200 0.009 0.000 1.082 910 S CB 1.073 64.278 63.200 0.007 0.000 1.019 910 S HN 0.542 nan 8.310 nan 0.000 0.492 911 P HA 0.376 nan 4.420 nan 0.000 0.274 911 P C -2.797 174.516 177.300 0.022 0.000 1.256 911 P CA -1.444 61.665 63.100 0.016 0.000 0.795 911 P CB -0.999 30.711 31.700 0.016 0.000 1.038 912 P HA 0.098 nan 4.420 nan 0.000 0.266 912 P C -2.222 175.111 177.300 0.055 0.000 1.186 912 P CA -0.292 62.831 63.100 0.039 0.000 0.767 912 P CB -1.385 30.338 31.700 0.039 0.000 0.820 913 P HA -0.079 nan 4.420 nan 0.000 0.261 913 P C 0.107 177.460 177.300 0.088 0.000 1.165 913 P CA 0.524 63.700 63.100 0.127 0.000 0.759 913 P CB 0.069 31.943 31.700 0.291 0.000 0.772 914 T N 2.495 117.087 114.554 0.063 0.000 2.933 914 T HA 0.122 4.472 4.350 -0.000 0.000 0.306 914 T C 1.455 176.165 174.700 0.017 0.000 1.045 914 T CA 0.393 62.513 62.100 0.034 0.000 1.143 914 T CB 0.141 69.024 68.868 0.025 0.000 1.003 914 T HN 0.398 nan 8.240 nan 0.000 0.540 915 A N 4.914 127.737 122.820 0.006 0.000 2.016 915 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 915 A C 1.903 179.475 177.584 -0.020 0.000 1.162 915 A CA 0.688 52.718 52.037 -0.012 0.000 0.662 915 A CB -0.310 18.685 19.000 -0.007 0.000 0.812 915 A HN 0.898 nan 8.150 nan 0.000 0.450 916 N N 0.250 118.944 118.700 -0.010 0.000 2.735 916 N HA 0.007 4.747 4.740 -0.000 0.000 0.200 916 N C -0.519 174.981 175.510 -0.017 0.000 1.383 916 N CA 0.760 53.804 53.050 -0.011 0.000 0.939 916 N CB -0.451 38.034 38.487 -0.003 0.000 1.074 916 N HN 0.467 nan 8.380 nan 0.000 0.449 917 L N -0.171 121.034 121.223 -0.030 0.000 2.470 917 L HA 0.226 4.566 4.340 -0.000 0.000 0.268 917 L C -0.138 176.691 176.870 -0.069 0.000 0.964 917 L CA -0.899 53.918 54.840 -0.038 0.000 0.839 917 L CB 2.471 44.514 42.059 -0.028 0.000 1.276 917 L HN -0.113 nan 8.230 nan 0.000 0.403 918 D N 3.046 123.409 120.400 -0.062 0.000 2.458 918 D HA 0.034 4.674 4.640 -0.000 0.000 0.243 918 D C 0.288 176.520 176.300 -0.112 0.000 1.146 918 D CA -0.025 53.928 54.000 -0.079 0.000 0.877 918 D CB 1.183 41.951 40.800 -0.053 0.000 1.176 918 D HN 0.427 nan 8.370 nan 0.000 0.461 919 R N 2.460 122.858 120.500 -0.170 0.000 2.393 919 R HA 0.091 4.431 4.340 -0.000 0.000 0.244 919 R C 1.664 177.877 176.300 -0.146 0.000 0.920 919 R CA -0.101 55.856 56.100 -0.238 0.000 1.076 919 R CB -0.021 29.971 30.300 -0.514 0.000 1.119 919 R HN 0.354 nan 8.270 nan 0.000 0.524 920 S N 1.726 117.370 115.700 -0.093 0.000 2.383 920 S HA -0.060 4.410 4.470 -0.000 0.000 0.229 920 S C 1.053 175.634 174.600 -0.033 0.000 1.030 920 S CA 1.118 59.285 58.200 -0.055 0.000 1.002 920 S CB 0.004 63.179 63.200 -0.042 0.000 0.829 920 S HN 0.390 nan 8.310 nan 0.000 0.467 921 N N 1.059 119.741 118.700 -0.029 0.000 2.351 921 N HA 0.110 4.850 4.740 -0.000 0.000 0.254 921 N C -1.176 174.332 175.510 -0.004 0.000 1.241 921 N CA -0.022 53.021 53.050 -0.012 0.000 0.883 921 N CB 0.527 39.008 38.487 -0.010 0.000 1.202 921 N HN 0.198 nan 8.380 nan 0.000 0.512 922 D N 1.578 121.975 120.400 -0.006 0.000 2.453 922 D HA 0.109 4.749 4.640 -0.000 0.000 0.223 922 D C 0.966 177.303 176.300 0.061 0.000 1.183 922 D CA -0.067 53.946 54.000 0.022 0.000 0.933 922 D CB 0.669 41.475 40.800 0.010 0.000 1.038 922 D HN -0.133 nan 8.370 nan 0.000 0.513 923 K N 2.111 122.538 120.400 0.044 0.000 2.439 923 K HA -0.008 4.312 4.320 -0.000 0.000 0.197 923 K C 1.573 178.205 176.600 0.052 0.000 1.041 923 K CA 0.242 56.556 56.287 0.045 0.000 0.970 923 K CB 0.474 32.988 32.500 0.024 0.000 0.773 923 K HN 0.306 nan 8.250 nan 0.000 0.479 924 V N 0.208 120.160 119.914 0.064 0.000 2.283 924 V HA -0.233 3.887 4.120 -0.000 0.000 0.243 924 V C 1.968 178.106 176.094 0.073 0.000 1.039 924 V CA 1.398 63.729 62.300 0.051 0.000 1.016 924 V CB -0.532 31.318 31.823 0.046 0.000 0.650 924 V HN 0.203 nan 8.190 nan 0.000 0.449 925 Y N 0.818 121.112 120.300 -0.012 0.000 2.207 925 Y HA -0.271 4.279 4.550 -0.000 0.000 0.287 925 Y C 2.659 178.552 175.900 -0.010 0.000 1.156 925 Y CA 2.327 60.421 58.100 -0.011 0.000 1.182 925 Y CB 0.044 38.498 38.460 -0.009 0.000 0.979 925 Y HN 0.330 nan 8.280 nan 0.000 0.521 926 E N -0.517 119.788 120.200 0.175 0.000 2.047 926 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 926 E C 1.762 178.380 176.600 0.030 0.000 0.987 926 E CA 1.198 57.657 56.400 0.099 0.000 0.799 926 E CB -0.050 29.695 29.700 0.075 0.000 0.752 926 E HN 0.479 nan 8.360 nan 0.000 0.449 927 N N 0.169 118.879 118.700 0.017 0.000 2.188 927 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 927 N C 1.882 177.372 175.510 -0.034 0.000 1.018 927 N CA 0.714 53.760 53.050 -0.007 0.000 0.858 927 N CB -0.305 38.179 38.487 -0.004 0.000 0.989 927 N HN 0.027 nan 8.380 nan 0.000 0.426 928 V N 1.155 121.033 119.914 -0.061 0.000 2.261 928 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 928 V C 2.152 178.179 176.094 -0.112 0.000 1.047 928 V CA 1.886 64.125 62.300 -0.101 0.000 1.015 928 V CB -1.028 30.698 31.823 -0.160 0.000 0.642 928 V HN 0.331 nan 8.190 nan 0.000 0.446 929 T N 0.206 114.680 114.554 -0.133 0.000 2.778 929 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 929 T C 1.801 176.469 174.700 -0.054 0.000 1.050 929 T CA 1.556 63.594 62.100 -0.103 0.000 1.137 929 T CB -0.605 68.225 68.868 -0.062 0.000 0.860 929 T HN 0.654 nan 8.240 nan 0.000 0.468 930 G N 1.126 109.904 108.800 -0.036 0.000 2.404 930 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.215 930 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.215 930 G C 1.488 176.372 174.900 -0.028 0.000 1.174 930 G CA 0.611 45.698 45.100 -0.022 0.000 0.780 930 G HN 0.438 nan 8.290 nan 0.000 0.537 931 L N 0.914 122.115 121.223 -0.037 0.000 2.093 931 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 931 L C 2.817 179.658 176.870 -0.047 0.000 1.085 931 L CA 1.345 56.162 54.840 -0.038 0.000 0.755 931 L CB -0.426 41.609 42.059 -0.041 0.000 0.904 931 L HN 0.067 nan 8.230 nan 0.000 0.435 932 V N -0.465 119.411 119.914 -0.064 0.000 2.427 932 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 932 V C 2.628 178.689 176.094 -0.054 0.000 1.051 932 V CA 1.911 64.166 62.300 -0.075 0.000 1.048 932 V CB -0.616 31.149 31.823 -0.096 0.000 0.666 932 V HN 0.435 nan 8.190 nan 0.000 0.456 933 K N 0.022 120.397 120.400 -0.041 0.000 2.097 933 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 933 K C 2.157 178.747 176.600 -0.016 0.000 1.049 933 K CA 1.381 57.652 56.287 -0.026 0.000 0.933 933 K CB -0.321 32.168 32.500 -0.018 0.000 0.717 933 K HN 0.479 nan 8.250 nan 0.000 0.442 934 A N 0.092 122.902 122.820 -0.016 0.000 2.066 934 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 934 A C 2.102 179.683 177.584 -0.005 0.000 1.157 934 A CA 0.876 52.910 52.037 -0.006 0.000 0.670 934 A CB -0.153 18.844 19.000 -0.005 0.000 0.804 934 A HN 0.100 nan 8.150 nan 0.000 0.453 935 V N 0.106 120.011 119.914 -0.016 0.000 2.407 935 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 935 V C 2.338 178.428 176.094 -0.007 0.000 1.041 935 V CA 1.688 63.979 62.300 -0.015 0.000 1.040 935 V CB -0.449 31.352 31.823 -0.037 0.000 0.671 935 V HN 0.582 nan 8.190 nan 0.000 0.455 936 I N 0.097 120.658 120.570 -0.014 0.000 2.361 936 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 936 I C 2.563 178.684 176.117 0.007 0.000 1.133 936 I CA 1.364 62.661 61.300 -0.005 0.000 1.413 936 I CB -0.264 37.728 38.000 -0.012 0.000 1.073 936 I HN 0.364 nan 8.210 nan 0.000 0.424 937 E N 1.458 121.662 120.200 0.007 0.000 2.031 937 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 937 E C 2.163 178.777 176.600 0.023 0.000 0.994 937 E CA 1.730 58.138 56.400 0.014 0.000 0.800 937 E CB -0.332 29.376 29.700 0.013 0.000 0.752 937 E HN 0.419 nan 8.360 nan 0.000 0.447 938 M N 0.207 119.823 119.600 0.026 0.000 2.066 938 M HA -0.216 4.264 4.480 -0.000 0.000 0.259 938 M C 2.303 178.623 176.300 0.034 0.000 1.074 938 M CA 2.923 58.245 55.300 0.037 0.000 1.114 938 M CB -0.597 32.023 32.600 0.034 0.000 1.306 938 M HN 0.180 nan 8.290 nan 0.000 0.411 939 S N -0.934 114.782 115.700 0.026 0.000 2.428 939 S HA -0.184 4.286 4.470 -0.000 0.000 0.240 939 S C 1.906 176.524 174.600 0.029 0.000 1.036 939 S CA 2.087 60.304 58.200 0.029 0.000 1.009 939 S CB -0.800 62.421 63.200 0.034 0.000 0.803 939 S HN 0.670 nan 8.310 nan 0.000 0.486 940 S N -0.469 115.248 115.700 0.027 0.000 2.524 940 S HA 0.306 4.775 4.470 -0.000 0.000 0.215 940 S C 1.473 176.090 174.600 0.029 0.000 0.986 940 S CA -0.341 57.874 58.200 0.026 0.000 0.911 940 S CB -0.047 63.165 63.200 0.021 0.000 0.805 940 S HN 0.450 nan 8.310 nan 0.000 0.501 941 K N 1.708 122.129 120.400 0.036 0.000 2.218 941 K HA 0.253 4.573 4.320 -0.000 0.000 0.222 941 K C 1.770 178.403 176.600 0.056 0.000 1.030 941 K CA 0.545 56.857 56.287 0.042 0.000 0.946 941 K CB -1.140 31.386 32.500 0.044 0.000 1.000 941 K HN 0.288 nan 8.250 nan 0.000 0.461 942 I N 2.065 122.683 120.570 0.079 0.000 2.811 942 I HA -0.562 3.608 4.170 -0.000 0.000 0.229 942 I C 2.268 178.448 176.117 0.105 0.000 0.854 942 I CA 1.976 63.346 61.300 0.117 0.000 1.230 942 I CB -0.149 37.910 38.000 0.098 0.000 0.953 942 I HN 0.454 nan 8.210 nan 0.000 0.389 943 Q N -0.129 119.709 119.800 0.063 0.000 2.045 943 Q HA -0.269 4.071 4.340 -0.000 0.000 0.215 943 Q C -0.241 175.802 176.000 0.071 0.000 1.026 943 Q CA 3.118 58.953 55.803 0.053 0.000 0.885 943 Q CB -1.814 26.944 28.738 0.034 0.000 0.984 943 Q HN 0.517 nan 8.270 nan 0.000 0.414 944 P HA -0.109 nan 4.420 nan 0.000 0.205 944 P C -0.173 177.172 177.300 0.075 0.000 1.193 944 P CA 1.510 64.644 63.100 0.058 0.000 0.929 944 P CB -0.557 31.168 31.700 0.042 0.000 0.772 945 A N 1.215 124.078 122.820 0.071 0.000 2.624 945 A HA 0.076 4.396 4.320 -0.000 0.000 0.231 945 A C -1.696 175.916 177.584 0.046 0.000 1.034 945 A CA -0.115 51.951 52.037 0.048 0.000 0.754 945 A CB -1.458 17.562 19.000 0.033 0.000 0.953 945 A HN 0.213 nan 8.150 nan 0.000 0.509 946 P HA 0.279 nan 4.420 nan 0.000 0.282 946 P C -2.313 174.571 177.300 -0.695 0.000 1.287 946 P CA -1.605 61.370 63.100 -0.209 0.000 0.792 946 P CB 0.055 31.688 31.700 -0.112 0.000 1.163 947 P HA -0.124 nan 4.420 nan 0.000 0.222 947 P C 0.788 177.795 177.300 -0.488 0.000 1.142 947 P CA 1.551 64.121 63.100 -0.882 0.000 0.788 947 P CB -0.166 31.357 31.700 -0.296 0.000 0.767 948 E N -1.115 118.891 120.200 -0.325 0.000 2.489 948 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 948 E C 1.129 177.632 176.600 -0.163 0.000 1.057 948 E CA 0.476 56.768 56.400 -0.181 0.000 0.866 948 E CB -0.041 29.589 29.700 -0.117 0.000 0.916 948 E HN 0.419 nan 8.360 nan 0.000 0.500 949 E N -1.562 118.492 120.200 -0.244 0.000 2.535 949 E HA 0.002 4.352 4.350 -0.000 0.000 0.216 949 E C 0.752 177.331 176.600 -0.035 0.000 0.845 949 E CA 0.035 56.363 56.400 -0.120 0.000 1.306 949 E CB 0.312 29.965 29.700 -0.078 0.000 1.291 949 E HN 0.326 nan 8.360 nan 0.000 0.635 950 Y N -0.889 119.418 120.300 0.013 0.000 2.389 950 Y HA 0.160 4.710 4.550 -0.000 0.000 0.292 950 Y C 2.045 177.952 175.900 0.011 0.000 1.117 950 Y CA -0.131 57.978 58.100 0.015 0.000 1.195 950 Y CB -0.880 37.593 38.460 0.021 0.000 1.076 950 Y HN -0.242 nan 8.280 nan 0.000 0.548 951 V N 2.245 122.283 119.914 0.207 0.000 2.439 951 V HA -0.229 3.891 4.120 -0.000 0.000 0.253 951 V C -0.565 175.578 176.094 0.082 0.000 1.074 951 V CA 2.411 64.802 62.300 0.150 0.000 1.076 951 V CB -1.658 30.203 31.823 0.063 0.000 0.664 951 V HN 0.348 nan 8.190 nan 0.000 0.461 952 P HA 0.023 nan 4.420 nan 0.000 0.216 952 P C 1.950 179.278 177.300 0.046 0.000 1.151 952 P CA 0.824 63.945 63.100 0.035 0.000 0.863 952 P CB -0.123 31.586 31.700 0.015 0.000 0.790 953 M N -0.691 118.946 119.600 0.062 0.000 2.252 953 M HA -0.192 4.288 4.480 -0.000 0.000 0.255 953 M C 1.605 177.940 176.300 0.058 0.000 1.085 953 M CA 1.634 56.972 55.300 0.064 0.000 1.059 953 M CB -0.601 32.056 32.600 0.095 0.000 1.375 953 M HN -0.169 nan 8.290 nan 0.000 0.409 954 V N -0.706 119.250 119.914 0.069 0.000 2.331 954 V HA -0.190 3.930 4.120 -0.000 0.000 0.242 954 V C 2.113 178.227 176.094 0.034 0.000 1.034 954 V CA 1.670 64.001 62.300 0.051 0.000 1.027 954 V CB -0.467 31.394 31.823 0.063 0.000 0.667 954 V HN 0.340 nan 8.190 nan 0.000 0.457 955 K N 0.544 120.965 120.400 0.035 0.000 2.113 955 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 955 K C 2.023 178.633 176.600 0.016 0.000 1.047 955 K CA 1.712 58.013 56.287 0.023 0.000 0.928 955 K CB -0.308 32.204 32.500 0.021 0.000 0.716 955 K HN 0.444 nan 8.250 nan 0.000 0.446 956 E N -0.121 120.091 120.200 0.019 0.000 2.007 956 E HA -0.161 4.188 4.350 -0.000 0.000 0.194 956 E C 1.993 178.598 176.600 0.009 0.000 0.999 956 E CA 1.660 58.068 56.400 0.013 0.000 0.811 956 E CB -0.366 29.344 29.700 0.016 0.000 0.762 956 E HN 0.138 nan 8.360 nan 0.000 0.450 957 V N 0.826 120.746 119.914 0.011 0.000 2.370 957 V HA -0.273 3.847 4.120 -0.000 0.000 0.252 957 V C 2.324 178.419 176.094 0.001 0.000 1.068 957 V CA 2.128 64.430 62.300 0.004 0.000 1.061 957 V CB -0.878 30.948 31.823 0.005 0.000 0.656 957 V HN 0.417 nan 8.190 nan 0.000 0.455 958 G N -1.312 107.491 108.800 0.005 0.000 2.484 958 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.218 958 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.218 958 G C 1.506 176.407 174.900 0.001 0.000 1.130 958 G CA 0.511 45.613 45.100 0.003 0.000 0.784 958 G HN 0.482 nan 8.290 nan 0.000 0.543 959 L N 0.441 121.665 121.223 0.002 0.000 2.084 959 L HA 0.130 4.470 4.340 -0.000 0.000 0.202 959 L C 3.291 180.160 176.870 -0.002 0.000 1.074 959 L CA 0.873 55.713 54.840 0.001 0.000 0.757 959 L CB -0.368 41.693 42.059 0.003 0.000 0.918 959 L HN 0.221 nan 8.230 nan 0.000 0.444 960 A N -0.143 122.675 122.820 -0.003 0.000 2.084 960 A HA -0.226 4.094 4.320 -0.000 0.000 0.221 960 A C 2.165 179.743 177.584 -0.010 0.000 1.161 960 A CA 1.764 53.797 52.037 -0.006 0.000 0.653 960 A CB -0.556 18.439 19.000 -0.008 0.000 0.802 960 A HN 0.365 nan 8.150 nan 0.000 0.457 961 L N -0.726 120.491 121.223 -0.009 0.000 2.202 961 L HA 0.101 4.441 4.340 -0.000 0.000 0.205 961 L C 2.317 179.182 176.870 -0.009 0.000 1.083 961 L CA 1.873 56.706 54.840 -0.012 0.000 0.790 961 L CB -0.536 41.517 42.059 -0.011 0.000 0.942 961 L HN 0.432 nan 8.230 nan 0.000 0.452 962 R N -0.858 119.639 120.500 -0.006 0.000 2.096 962 R HA -0.188 4.152 4.340 -0.000 0.000 0.240 962 R C 1.928 178.224 176.300 -0.006 0.000 1.139 962 R CA 2.297 58.394 56.100 -0.005 0.000 0.952 962 R CB -0.582 29.716 30.300 -0.003 0.000 0.854 962 R HN 0.414 nan 8.270 nan 0.000 0.436 963 T N 1.965 116.516 114.554 -0.005 0.000 2.595 963 T HA -0.198 4.152 4.350 -0.000 0.000 0.264 963 T C 1.741 176.437 174.700 -0.007 0.000 1.058 963 T CA 1.513 63.611 62.100 -0.005 0.000 1.166 963 T CB -0.477 68.389 68.868 -0.003 0.000 0.863 963 T HN 0.248 nan 8.240 nan 0.000 0.415 964 L N 0.923 122.141 121.223 -0.010 0.000 2.051 964 L HA -0.104 4.236 4.340 -0.000 0.000 0.214 964 L C 2.210 179.072 176.870 -0.014 0.000 1.076 964 L CA 1.672 56.504 54.840 -0.013 0.000 0.758 964 L CB -0.790 41.257 42.059 -0.020 0.000 0.890 964 L HN 0.290 nan 8.230 nan 0.000 0.433 965 L N -1.118 120.097 121.223 -0.013 0.000 2.093 965 L HA -0.169 4.170 4.340 -0.000 0.000 0.208 965 L C 2.628 179.490 176.870 -0.013 0.000 1.085 965 L CA 1.072 55.903 54.840 -0.014 0.000 0.755 965 L CB -0.804 41.248 42.059 -0.012 0.000 0.904 965 L HN 0.431 nan 8.230 nan 0.000 0.435 966 A N -0.440 122.374 122.820 -0.010 0.000 1.845 966 A HA -0.222 4.097 4.320 -0.000 0.000 0.215 966 A C 2.329 179.906 177.584 -0.010 0.000 1.195 966 A CA 2.382 54.414 52.037 -0.009 0.000 0.616 966 A CB -1.100 17.896 19.000 -0.005 0.000 0.832 966 A HN 0.327 nan 8.150 nan 0.000 0.443 967 T N -0.224 114.326 114.554 -0.008 0.000 2.721 967 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 967 T C 1.790 176.482 174.700 -0.014 0.000 1.038 967 T CA 1.743 63.839 62.100 -0.007 0.000 1.145 967 T CB -0.423 68.444 68.868 -0.002 0.000 0.858 967 T HN 0.152 nan 8.240 nan 0.000 0.459 968 V N 1.433 121.336 119.914 -0.019 0.000 2.548 968 V HA -0.110 4.010 4.120 -0.000 0.000 0.249 968 V C 2.269 178.338 176.094 -0.042 0.000 1.055 968 V CA 1.400 63.682 62.300 -0.030 0.000 1.065 968 V CB -0.439 31.365 31.823 -0.031 0.000 0.681 968 V HN 0.434 nan 8.190 nan 0.000 0.462 969 D N 0.440 120.821 120.400 -0.032 0.000 2.084 969 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 969 D C 2.094 178.374 176.300 -0.033 0.000 0.990 969 D CA 1.296 55.276 54.000 -0.033 0.000 0.826 969 D CB -0.225 40.564 40.800 -0.019 0.000 0.971 969 D HN 0.510 nan 8.370 nan 0.000 0.453 970 E N -0.328 119.859 120.200 -0.021 0.000 2.455 970 E HA -0.088 4.262 4.350 -0.000 0.000 0.202 970 E C 1.239 177.827 176.600 -0.021 0.000 1.045 970 E CA 0.735 57.126 56.400 -0.015 0.000 0.872 970 E CB 0.096 29.791 29.700 -0.008 0.000 0.792 970 E HN 0.198 nan 8.360 nan 0.000 0.542 971 T N -0.228 114.305 114.554 -0.035 0.000 2.990 971 T HA 0.116 4.466 4.350 -0.000 0.000 0.249 971 T C 1.745 176.398 174.700 -0.079 0.000 1.039 971 T CA -0.099 61.977 62.100 -0.040 0.000 1.036 971 T CB 0.198 69.048 68.868 -0.030 0.000 0.994 971 T HN 0.037 nan 8.240 nan 0.000 0.489 972 I N 1.945 122.432 120.570 -0.139 0.000 2.252 972 I HA -0.056 4.114 4.170 -0.000 0.000 0.245 972 I C -0.888 175.034 176.117 -0.325 0.000 1.102 972 I CA 1.054 62.158 61.300 -0.327 0.000 1.385 972 I CB -1.351 36.404 38.000 -0.410 0.000 1.064 972 I HN 0.138 nan 8.210 nan 0.000 0.414 973 P HA -0.254 nan 4.420 nan 0.000 0.217 973 P C 1.991 179.375 177.300 0.140 0.000 1.162 973 P CA 1.515 64.676 63.100 0.102 0.000 0.901 973 P CB -0.141 31.589 31.700 0.050 0.000 0.793 974 L N -2.457 118.802 121.223 0.059 0.000 2.265 974 L HA -0.022 4.317 4.340 -0.000 0.000 0.215 974 L C 0.993 177.914 176.870 0.085 0.000 1.117 974 L CA 1.280 56.156 54.840 0.059 0.000 0.782 974 L CB -1.004 41.071 42.059 0.026 0.000 0.914 974 L HN -0.180 nan 8.230 nan 0.000 0.441 975 L N -0.166 121.123 121.223 0.110 0.000 2.482 975 L HA 0.321 4.661 4.340 -0.000 0.000 0.242 975 L C -1.808 175.208 176.870 0.244 0.000 1.210 975 L CA -2.000 52.921 54.840 0.135 0.000 0.819 975 L CB -0.497 41.601 42.059 0.065 0.000 1.203 975 L HN -0.121 nan 8.230 nan 0.000 0.495 976 P HA -0.029 nan 4.420 nan 0.000 0.265 976 P C -0.249 177.068 177.300 0.028 0.000 1.193 976 P CA 0.197 63.347 63.100 0.083 0.000 0.765 976 P CB 0.853 32.589 31.700 0.060 0.000 0.823 977 A N 3.492 126.193 122.820 -0.199 0.000 1.883 977 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 977 A C 2.292 179.673 177.584 -0.338 0.000 1.186 977 A CA 2.395 54.083 52.037 -0.582 0.000 0.624 977 A CB -1.745 17.052 19.000 -0.338 0.000 0.822 977 A HN 0.587 nan 8.150 nan 0.000 0.444 978 S N -0.020 115.612 115.700 -0.114 0.000 2.440 978 S HA -0.178 4.292 4.470 -0.000 0.000 0.240 978 S C 1.630 176.249 174.600 0.032 0.000 1.014 978 S CA 2.202 60.382 58.200 -0.033 0.000 0.980 978 S CB -1.103 62.088 63.200 -0.016 0.000 0.775 978 S HN 0.882 nan 8.310 nan 0.000 0.499 979 T N -2.453 112.162 114.554 0.101 0.000 3.122 979 T HA 0.281 4.631 4.350 -0.000 0.000 0.250 979 T C 1.216 176.027 174.700 0.185 0.000 1.067 979 T CA -0.062 62.112 62.100 0.124 0.000 0.966 979 T CB -0.700 68.231 68.868 0.105 0.000 1.002 979 T HN 0.646 nan 8.240 nan 0.000 0.542 980 H N 0.313 119.385 119.070 0.004 0.000 2.457 980 H HA 0.098 4.654 4.556 -0.000 0.000 0.294 980 H C 2.496 177.826 175.328 0.003 0.000 1.064 980 H CA 0.674 56.724 56.048 0.004 0.000 1.330 980 H CB 0.262 30.026 29.762 0.003 0.000 1.395 980 H HN 0.160 nan 8.280 nan 0.000 0.541 981 R N 1.466 122.042 120.500 0.127 0.000 2.057 981 R HA -0.091 4.249 4.340 -0.000 0.000 0.229 981 R C 2.136 178.462 176.300 0.042 0.000 1.136 981 R CA 1.382 57.523 56.100 0.067 0.000 0.952 981 R CB -0.406 29.923 30.300 0.047 0.000 0.848 981 R HN 0.329 nan 8.270 nan 0.000 0.430 982 E N -0.316 119.907 120.200 0.038 0.000 2.118 982 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 982 E C 1.810 178.418 176.600 0.014 0.000 0.992 982 E CA 1.489 57.902 56.400 0.023 0.000 0.804 982 E CB -0.086 29.627 29.700 0.023 0.000 0.741 982 E HN 0.362 nan 8.360 nan 0.000 0.458 983 I N 0.154 120.731 120.570 0.011 0.000 2.439 983 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 983 I C 2.165 178.274 176.117 -0.013 0.000 1.139 983 I CA 0.836 62.129 61.300 -0.011 0.000 1.438 983 I CB -0.129 37.846 38.000 -0.041 0.000 1.085 983 I HN 0.080 nan 8.210 nan 0.000 0.427 984 E N 0.362 120.561 120.200 -0.000 0.000 2.107 984 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 984 E C 2.097 178.699 176.600 0.003 0.000 0.982 984 E CA 1.128 57.528 56.400 0.001 0.000 0.809 984 E CB 0.086 29.796 29.700 0.018 0.000 0.756 984 E HN 0.202 nan 8.360 nan 0.000 0.459 985 M N 0.096 119.701 119.600 0.007 0.000 2.077 985 M HA -0.041 4.439 4.480 -0.000 0.000 0.261 985 M C 2.138 178.439 176.300 0.001 0.000 1.070 985 M CA 1.611 56.914 55.300 0.006 0.000 1.125 985 M CB -0.681 31.925 32.600 0.009 0.000 1.339 985 M HN 0.157 nan 8.290 nan 0.000 0.409 986 A N -0.711 122.108 122.820 -0.001 0.000 1.958 986 A HA -0.287 4.033 4.320 -0.000 0.000 0.221 986 A C 2.098 179.677 177.584 -0.008 0.000 1.178 986 A CA 2.077 54.111 52.037 -0.005 0.000 0.642 986 A CB -0.822 18.174 19.000 -0.007 0.000 0.816 986 A HN 0.673 nan 8.150 nan 0.000 0.453 987 Q N -1.200 118.595 119.800 -0.010 0.000 2.046 987 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 987 Q C 2.233 178.228 176.000 -0.007 0.000 0.975 987 Q CA 1.611 57.408 55.803 -0.011 0.000 0.836 987 Q CB -0.174 28.556 28.738 -0.013 0.000 0.896 987 Q HN 0.558 nan 8.270 nan 0.000 0.428 988 K N 1.134 121.532 120.400 -0.004 0.000 2.147 988 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 988 K C 1.779 178.378 176.600 -0.002 0.000 1.049 988 K CA 0.800 57.085 56.287 -0.002 0.000 0.936 988 K CB -0.468 32.032 32.500 0.001 0.000 0.722 988 K HN 0.120 nan 8.250 nan 0.000 0.446 989 L N 0.639 121.861 121.223 -0.002 0.000 2.042 989 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 989 L C 1.860 178.728 176.870 -0.003 0.000 1.076 989 L CA 1.666 56.505 54.840 -0.001 0.000 0.749 989 L CB -0.479 41.580 42.059 -0.001 0.000 0.893 989 L HN 0.275 nan 8.230 nan 0.000 0.432 990 L N -0.465 120.754 121.223 -0.007 0.000 2.131 990 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 990 L C 2.334 179.200 176.870 -0.007 0.000 1.092 990 L CA 0.967 55.801 54.840 -0.009 0.000 0.759 990 L CB -0.822 41.229 42.059 -0.014 0.000 0.903 990 L HN 0.394 nan 8.230 nan 0.000 0.435 991 N N -0.043 118.654 118.700 -0.005 0.000 2.084 991 N HA -0.152 4.587 4.740 -0.000 0.000 0.190 991 N C 2.114 177.623 175.510 -0.002 0.000 1.030 991 N CA 1.856 54.904 53.050 -0.004 0.000 0.849 991 N CB -0.217 38.269 38.487 -0.003 0.000 1.012 991 N HN 0.374 nan 8.380 nan 0.000 0.423 992 S N 0.202 115.901 115.700 -0.001 0.000 2.406 992 S HA -0.042 4.428 4.470 -0.000 0.000 0.228 992 S C 1.385 175.986 174.600 0.001 0.000 1.020 992 S CA 0.811 59.011 58.200 0.000 0.000 0.965 992 S CB -0.157 63.043 63.200 0.001 0.000 0.798 992 S HN 0.091 nan 8.310 nan 0.000 0.488 993 D N 1.634 122.034 120.400 0.001 0.000 2.117 993 D HA -0.014 4.626 4.640 -0.000 0.000 0.197 993 D C 1.797 178.098 176.300 0.002 0.000 0.987 993 D CA 0.749 54.751 54.000 0.003 0.000 0.829 993 D CB -0.469 40.332 40.800 0.001 0.000 0.961 993 D HN 0.350 nan 8.370 nan 0.000 0.460 994 L N 0.432 121.654 121.223 -0.001 0.000 2.093 994 L HA 0.059 4.399 4.340 -0.000 0.000 0.208 994 L C 2.166 179.035 176.870 -0.001 0.000 1.085 994 L CA 1.819 56.659 54.840 -0.001 0.000 0.755 994 L CB -0.797 41.261 42.059 -0.002 0.000 0.904 994 L HN 0.065 nan 8.230 nan 0.000 0.435 995 G N -1.179 107.620 108.800 -0.001 0.000 2.442 995 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 995 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 995 G C 1.495 176.393 174.900 -0.004 0.000 1.141 995 G CA 0.870 45.968 45.100 -0.002 0.000 0.763 995 G HN 0.527 nan 8.290 nan 0.000 0.554 996 E N -0.378 119.821 120.200 -0.001 0.000 2.031 996 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 996 E C 2.431 179.028 176.600 -0.004 0.000 0.994 996 E CA 0.866 57.265 56.400 -0.001 0.000 0.800 996 E CB -0.221 29.482 29.700 0.005 0.000 0.752 996 E HN 0.276 nan 8.360 nan 0.000 0.447 997 L N 1.128 122.349 121.223 -0.002 0.000 2.051 997 L HA -0.227 4.113 4.340 -0.000 0.000 0.214 997 L C 2.081 178.943 176.870 -0.013 0.000 1.076 997 L CA 1.672 56.508 54.840 -0.006 0.000 0.758 997 L CB -0.351 41.707 42.059 -0.001 0.000 0.890 997 L HN 0.249 nan 8.230 nan 0.000 0.433 998 I N -0.638 119.927 120.570 -0.008 0.000 2.202 998 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 998 I C 2.136 178.240 176.117 -0.021 0.000 1.091 998 I CA 1.176 62.471 61.300 -0.008 0.000 1.368 998 I CB -0.563 37.435 38.000 -0.003 0.000 1.058 998 I HN 0.329 nan 8.210 nan 0.000 0.410 999 N N 1.012 119.697 118.700 -0.026 0.000 2.094 999 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 999 N C 1.629 177.093 175.510 -0.076 0.000 1.023 999 N CA 1.208 54.233 53.050 -0.043 0.000 0.857 999 N CB -0.268 38.200 38.487 -0.033 0.000 1.013 999 N HN 0.252 nan 8.380 nan 0.000 0.426 1000 K N 0.395 120.760 120.400 -0.058 0.000 2.432 1000 K HA 0.070 4.390 4.320 -0.000 0.000 0.196 1000 K C 1.795 178.343 176.600 -0.087 0.000 1.038 1000 K CA 0.138 56.383 56.287 -0.070 0.000 0.986 1000 K CB -0.080 32.416 32.500 -0.007 0.000 0.782 1000 K HN 0.365 nan 8.250 nan 0.000 0.485 1001 M N 0.757 120.315 119.600 -0.070 0.000 2.257 1001 M HA -0.074 4.406 4.480 -0.000 0.000 0.260 1001 M C 1.479 177.762 176.300 -0.028 0.000 1.102 1001 M CA 1.399 56.660 55.300 -0.065 0.000 1.169 1001 M CB 0.065 32.659 32.600 -0.010 0.000 1.323 1001 M HN -0.123 nan 8.290 nan 0.000 0.447 1002 K N 0.613 120.997 120.400 -0.026 0.000 2.228 1002 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 1002 K C 1.842 178.409 176.600 -0.055 0.000 1.045 1002 K CA 1.233 57.506 56.287 -0.022 0.000 0.931 1002 K CB -0.322 32.158 32.500 -0.033 0.000 0.727 1002 K HN 0.436 nan 8.250 nan 0.000 0.458 1003 L N -0.120 121.018 121.223 -0.142 0.000 2.102 1003 L HA -0.056 4.284 4.340 -0.000 0.000 0.202 1003 L C 2.520 179.341 176.870 -0.082 0.000 1.076 1003 L CA 0.701 55.371 54.840 -0.283 0.000 0.761 1003 L CB -0.442 41.106 42.059 -0.852 0.000 0.921 1003 L HN 0.154 nan 8.230 nan 0.000 0.444 1004 A N -0.563 122.248 122.820 -0.015 0.000 2.024 1004 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 1004 A C 2.165 179.877 177.584 0.214 0.000 1.164 1004 A CA 1.455 53.580 52.037 0.146 0.000 0.643 1004 A CB -0.326 18.636 19.000 -0.064 0.000 0.806 1004 A HN 0.495 nan 8.150 nan 0.000 0.451 1005 Q N -1.236 118.662 119.800 0.164 0.000 2.008 1005 Q HA -0.188 4.152 4.340 -0.000 0.000 0.196 1005 Q C 2.298 178.338 176.000 0.066 0.000 0.973 1005 Q CA 1.342 57.241 55.803 0.161 0.000 0.826 1005 Q CB -0.252 28.557 28.738 0.118 0.000 0.894 1005 Q HN 0.840 nan 8.270 nan 0.000 0.439 1006 Q N 0.029 119.823 119.800 -0.010 0.000 2.325 1006 Q HA -0.181 4.159 4.340 -0.000 0.000 0.211 1006 Q C -0.320 175.444 176.000 -0.392 0.000 0.988 1006 Q CA 1.209 56.884 55.803 -0.213 0.000 0.887 1006 Q CB 0.187 28.759 28.738 -0.275 0.000 0.915 1006 Q HN 0.347 nan 8.270 nan 0.000 0.440 1007 Y N -0.226 120.125 120.300 0.085 0.000 2.562 1007 Y HA 0.312 4.862 4.550 -0.000 0.000 0.363 1007 Y C -0.758 175.215 175.900 0.121 0.000 0.991 1007 Y CA -0.978 57.195 58.100 0.120 0.000 1.121 1007 Y CB 0.849 39.431 38.460 0.204 0.000 1.159 1007 Y HN -0.200 nan 8.280 nan 0.000 0.651 1008 V N 0.809 120.821 119.914 0.162 0.000 2.686 1008 V HA 0.189 4.309 4.120 -0.000 0.000 0.295 1008 V C 0.611 176.774 176.094 0.114 0.000 1.057 1008 V CA -1.277 61.110 62.300 0.145 0.000 1.012 1008 V CB 1.140 33.025 31.823 0.102 0.000 1.006 1008 V HN 0.723 nan 8.190 nan 0.000 0.477 1009 M N 1.660 121.321 119.600 0.103 0.000 2.573 1009 M HA -0.154 4.326 4.480 -0.000 0.000 0.184 1009 M C -0.085 176.265 176.300 0.083 0.000 0.953 1009 M CA 0.854 56.199 55.300 0.076 0.000 0.592 1009 M CB -1.933 30.699 32.600 0.054 0.000 1.151 1009 M HN 1.000 nan 8.290 nan 0.000 0.850 1010 T N -2.533 112.079 114.554 0.097 0.000 2.787 1010 T HA 0.495 4.845 4.350 -0.000 0.000 0.297 1010 T C 0.862 175.595 174.700 0.056 0.000 1.221 1010 T CA -0.354 61.804 62.100 0.096 0.000 1.006 1010 T CB 1.616 70.586 68.868 0.170 0.000 1.328 1010 T HN 0.334 nan 8.240 nan 0.000 0.509 1011 S N 0.357 116.072 115.700 0.025 0.000 2.406 1011 S HA 0.041 4.511 4.470 -0.000 0.000 0.228 1011 S C 1.878 176.444 174.600 -0.056 0.000 1.020 1011 S CA 0.361 58.552 58.200 -0.015 0.000 0.965 1011 S CB -0.441 62.742 63.200 -0.028 0.000 0.798 1011 S HN 0.532 nan 8.310 nan 0.000 0.488 1012 L N 1.242 122.426 121.223 -0.066 0.000 2.376 1012 L HA -0.035 4.305 4.340 -0.000 0.000 0.219 1012 L C 2.973 179.794 176.870 -0.082 0.000 1.133 1012 L CA 0.981 55.709 54.840 -0.187 0.000 0.816 1012 L CB -0.500 41.410 42.059 -0.249 0.000 0.933 1012 L HN 0.511 nan 8.230 nan 0.000 0.449 1013 Q N 0.126 119.966 119.800 0.067 0.000 2.079 1013 Q HA -0.249 4.091 4.340 -0.000 0.000 0.200 1013 Q C 2.125 178.157 176.000 0.054 0.000 0.974 1013 Q CA 1.349 57.233 55.803 0.135 0.000 0.840 1013 Q CB 0.022 28.853 28.738 0.155 0.000 0.898 1013 Q HN 0.478 nan 8.270 nan 0.000 0.430 1014 Q N 0.303 120.106 119.800 0.005 0.000 2.226 1014 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 1014 Q C 1.633 177.596 176.000 -0.063 0.000 0.975 1014 Q CA 1.684 57.478 55.803 -0.016 0.000 0.866 1014 Q CB 0.162 28.888 28.738 -0.020 0.000 0.915 1014 Q HN 0.312 nan 8.270 nan 0.000 0.440 1015 E N -0.430 119.685 120.200 -0.142 0.000 2.033 1015 E HA -0.154 4.195 4.350 -0.000 0.000 0.189 1015 E C 1.381 177.861 176.600 -0.200 0.000 0.979 1015 E CA 1.282 57.544 56.400 -0.231 0.000 0.802 1015 E CB -0.479 28.980 29.700 -0.402 0.000 0.763 1015 E HN 0.378 nan 8.360 nan 0.000 0.449 1016 Y N 1.026 121.289 120.300 -0.062 0.000 2.569 1016 Y HA 0.010 4.560 4.550 -0.000 0.000 0.293 1016 Y C 1.942 177.786 175.900 -0.094 0.000 1.144 1016 Y CA 0.853 58.913 58.100 -0.067 0.000 1.321 1016 Y CB -0.106 38.327 38.460 -0.045 0.000 0.982 1016 Y HN 0.055 nan 8.280 nan 0.000 0.558 1017 K N 0.027 120.438 120.400 0.018 0.000 2.076 1017 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 1017 K C 1.990 178.569 176.600 -0.035 0.000 1.051 1017 K CA 0.788 57.043 56.287 -0.054 0.000 0.949 1017 K CB -0.012 32.458 32.500 -0.051 0.000 0.726 1017 K HN 0.206 nan 8.250 nan 0.000 0.443 1018 K N 0.966 121.348 120.400 -0.031 0.000 2.097 1018 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 1018 K C 2.107 178.697 176.600 -0.017 0.000 1.049 1018 K CA 1.296 57.566 56.287 -0.030 0.000 0.933 1018 K CB 0.030 32.502 32.500 -0.046 0.000 0.717 1018 K HN 0.206 nan 8.250 nan 0.000 0.442 1019 Q N 0.006 119.807 119.800 0.003 0.000 2.224 1019 Q HA -0.065 4.275 4.340 -0.000 0.000 0.203 1019 Q C 2.009 178.020 176.000 0.018 0.000 0.970 1019 Q CA 1.062 56.881 55.803 0.026 0.000 0.865 1019 Q CB 0.063 28.857 28.738 0.092 0.000 0.922 1019 Q HN 0.312 nan 8.270 nan 0.000 0.445 1020 M N -0.054 119.546 119.600 -0.000 0.000 2.081 1020 M HA -0.163 4.316 4.480 -0.000 0.000 0.261 1020 M C 1.957 178.254 176.300 -0.004 0.000 1.075 1020 M CA 1.326 56.614 55.300 -0.021 0.000 1.133 1020 M CB -0.108 32.447 32.600 -0.076 0.000 1.330 1020 M HN 0.211 nan 8.290 nan 0.000 0.414 1021 L N -0.674 120.546 121.223 -0.005 0.000 2.051 1021 L HA -0.304 4.036 4.340 -0.000 0.000 0.214 1021 L C 2.396 179.291 176.870 0.042 0.000 1.076 1021 L CA 1.708 56.559 54.840 0.018 0.000 0.758 1021 L CB -1.522 40.543 42.059 0.010 0.000 0.890 1021 L HN 0.412 nan 8.230 nan 0.000 0.433 1022 T N -0.066 114.499 114.554 0.019 0.000 2.622 1022 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 1022 T C 1.961 176.693 174.700 0.053 0.000 1.047 1022 T CA 1.609 63.720 62.100 0.018 0.000 1.159 1022 T CB -0.214 68.651 68.868 -0.006 0.000 0.863 1022 T HN 0.493 nan 8.240 nan 0.000 0.422 1023 A N 1.102 123.943 122.820 0.035 0.000 1.972 1023 A HA 0.130 4.450 4.320 -0.000 0.000 0.219 1023 A C 2.538 180.146 177.584 0.040 0.000 1.169 1023 A CA 1.897 53.954 52.037 0.033 0.000 0.635 1023 A CB -0.911 18.099 19.000 0.016 0.000 0.810 1023 A HN 0.526 nan 8.150 nan 0.000 0.446 1024 A N -1.641 121.204 122.820 0.042 0.000 1.968 1024 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 1024 A C 2.088 179.695 177.584 0.039 0.000 1.169 1024 A CA 1.490 53.545 52.037 0.030 0.000 0.638 1024 A CB -0.792 18.221 19.000 0.022 0.000 0.812 1024 A HN 0.717 nan 8.150 nan 0.000 0.446 1025 H N 0.420 119.483 119.070 -0.012 0.000 2.357 1025 H HA -0.032 4.524 4.556 -0.000 0.000 0.301 1025 H C 2.255 177.575 175.328 -0.013 0.000 1.082 1025 H CA 1.646 57.686 56.048 -0.013 0.000 1.342 1025 H CB -0.283 29.472 29.762 -0.012 0.000 1.389 1025 H HN 0.387 nan 8.280 nan 0.000 0.511 1026 A N 1.651 124.575 122.820 0.172 0.000 1.851 1026 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 1026 A C 2.616 180.212 177.584 0.019 0.000 1.195 1026 A CA 1.651 53.751 52.037 0.105 0.000 0.622 1026 A CB -1.179 17.863 19.000 0.070 0.000 0.831 1026 A HN 0.421 nan 8.150 nan 0.000 0.444 1027 L N -0.162 121.063 121.223 0.003 0.000 1.991 1027 L HA -0.262 4.077 4.340 -0.000 0.000 0.221 1027 L C 2.769 179.607 176.870 -0.054 0.000 1.079 1027 L CA 2.806 57.633 54.840 -0.021 0.000 0.778 1027 L CB -0.987 41.061 42.059 -0.018 0.000 0.893 1027 L HN 0.415 nan 8.230 nan 0.000 0.437 1028 A N -1.488 121.276 122.820 -0.094 0.000 1.908 1028 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 1028 A C 2.275 179.774 177.584 -0.142 0.000 1.181 1028 A CA 2.203 54.159 52.037 -0.134 0.000 0.627 1028 A CB -1.216 17.669 19.000 -0.192 0.000 0.818 1028 A HN 0.366 nan 8.150 nan 0.000 0.445 1029 V N 0.639 120.457 119.914 -0.161 0.000 2.287 1029 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 1029 V C 2.170 178.230 176.094 -0.056 0.000 1.053 1029 V CA 2.403 64.642 62.300 -0.102 0.000 1.027 1029 V CB -0.776 31.032 31.823 -0.025 0.000 0.646 1029 V HN 0.514 nan 8.190 nan 0.000 0.447 1030 D N -0.046 120.331 120.400 -0.039 0.000 2.219 1030 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 1030 D C 2.170 178.447 176.300 -0.039 0.000 0.970 1030 D CA 1.411 55.394 54.000 -0.028 0.000 0.851 1030 D CB -0.123 40.668 40.800 -0.015 0.000 0.943 1030 D HN 0.455 nan 8.370 nan 0.000 0.488 1031 A N 0.803 123.591 122.820 -0.054 0.000 1.969 1031 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 1031 A C 2.061 179.602 177.584 -0.072 0.000 1.169 1031 A CA 1.151 53.153 52.037 -0.059 0.000 0.635 1031 A CB -0.218 18.740 19.000 -0.069 0.000 0.810 1031 A HN 0.099 nan 8.150 nan 0.000 0.445 1032 K N -0.329 120.022 120.400 -0.081 0.000 2.296 1032 K HA -0.000 4.320 4.320 -0.000 0.000 0.200 1032 K C 1.468 178.033 176.600 -0.059 0.000 1.048 1032 K CA 1.136 57.369 56.287 -0.089 0.000 0.966 1032 K CB -0.149 32.295 32.500 -0.095 0.000 0.754 1032 K HN 0.605 nan 8.250 nan 0.000 0.466 1033 N N 0.386 119.061 118.700 -0.041 0.000 2.376 1033 N HA -0.083 4.656 4.740 -0.000 0.000 0.177 1033 N C 1.568 177.066 175.510 -0.020 0.000 1.024 1033 N CA 0.086 53.121 53.050 -0.024 0.000 0.893 1033 N CB 0.123 38.601 38.487 -0.015 0.000 0.980 1033 N HN 0.005 nan 8.380 nan 0.000 0.439 1034 L N 1.718 122.925 121.223 -0.027 0.000 1.994 1034 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 1034 L C 1.937 178.796 176.870 -0.018 0.000 1.071 1034 L CA 1.371 56.198 54.840 -0.022 0.000 0.745 1034 L CB -0.724 41.319 42.059 -0.027 0.000 0.892 1034 L HN 0.197 nan 8.230 nan 0.000 0.431 1035 L N -0.529 120.676 121.223 -0.029 0.000 2.042 1035 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 1035 L C 2.265 179.137 176.870 0.004 0.000 1.076 1035 L CA 2.282 57.112 54.840 -0.017 0.000 0.749 1035 L CB -0.574 41.450 42.059 -0.059 0.000 0.893 1035 L HN 0.489 nan 8.230 nan 0.000 0.432 1036 D N -0.754 119.643 120.400 -0.005 0.000 2.123 1036 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 1036 D C 2.065 178.372 176.300 0.012 0.000 0.992 1036 D CA 1.585 55.590 54.000 0.009 0.000 0.833 1036 D CB 0.026 40.827 40.800 0.002 0.000 0.954 1036 D HN 0.218 nan 8.370 nan 0.000 0.455 1037 V N 0.630 120.547 119.914 0.006 0.000 2.237 1037 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 1037 V C 2.682 178.783 176.094 0.012 0.000 1.046 1037 V CA 1.677 63.981 62.300 0.008 0.000 1.007 1037 V CB -0.553 31.272 31.823 0.004 0.000 0.638 1037 V HN 0.291 nan 8.190 nan 0.000 0.445 1038 I N 0.270 120.844 120.570 0.008 0.000 2.236 1038 I HA -0.311 3.859 4.170 -0.000 0.000 0.249 1038 I C 2.277 178.406 176.117 0.020 0.000 1.102 1038 I CA 1.763 63.068 61.300 0.008 0.000 1.365 1038 I CB -0.511 37.491 38.000 0.004 0.000 1.051 1038 I HN 0.367 nan 8.210 nan 0.000 0.420 1039 D N 0.495 120.912 120.400 0.030 0.000 2.084 1039 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 1039 D C 2.264 178.579 176.300 0.026 0.000 0.990 1039 D CA 1.231 55.252 54.000 0.035 0.000 0.826 1039 D CB -0.319 40.510 40.800 0.049 0.000 0.971 1039 D HN 0.396 nan 8.370 nan 0.000 0.453 1040 Q N 0.073 119.887 119.800 0.024 0.000 2.197 1040 Q HA -0.116 4.224 4.340 -0.000 0.000 0.207 1040 Q C 2.037 178.050 176.000 0.022 0.000 0.984 1040 Q CA 1.440 57.255 55.803 0.021 0.000 0.869 1040 Q CB -0.127 28.622 28.738 0.019 0.000 0.906 1040 Q HN 0.239 nan 8.270 nan 0.000 0.426 1041 A N 0.741 123.575 122.820 0.024 0.000 2.014 1041 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 1041 A C 1.891 179.492 177.584 0.028 0.000 1.163 1041 A CA 0.969 53.023 52.037 0.029 0.000 0.652 1041 A CB -0.089 18.927 19.000 0.027 0.000 0.808 1041 A HN 0.178 nan 8.150 nan 0.000 0.449 1042 R N -0.534 119.980 120.500 0.023 0.000 2.100 1042 R HA 0.217 4.557 4.340 -0.000 0.000 0.220 1042 R C 1.932 178.242 176.300 0.018 0.000 1.091 1042 R CA 0.685 56.797 56.100 0.020 0.000 0.986 1042 R CB -0.366 29.945 30.300 0.017 0.000 0.888 1042 R HN 0.418 nan 8.270 nan 0.000 0.444 1043 L N 1.024 122.257 121.223 0.017 0.000 1.971 1043 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 1043 L C 2.485 179.364 176.870 0.015 0.000 1.072 1043 L CA 1.644 56.493 54.840 0.014 0.000 0.758 1043 L CB -0.617 41.450 42.059 0.015 0.000 0.889 1043 L HN 0.210 nan 8.230 nan 0.000 0.433 1044 K N 0.002 120.413 120.400 0.018 0.000 2.000 1044 K HA -0.304 4.016 4.320 -0.000 0.000 0.218 1044 K C 2.137 178.747 176.600 0.017 0.000 1.053 1044 K CA 2.370 58.668 56.287 0.018 0.000 0.946 1044 K CB -0.378 32.135 32.500 0.022 0.000 0.723 1044 K HN 0.221 nan 8.250 nan 0.000 0.446 1045 M N 1.027 120.640 119.600 0.022 0.000 2.255 1045 M HA -0.235 4.245 4.480 -0.000 0.000 0.259 1045 M C 1.670 177.979 176.300 0.015 0.000 1.071 1045 M CA 1.502 56.815 55.300 0.021 0.000 1.074 1045 M CB 0.043 32.660 32.600 0.027 0.000 1.384 1045 M HN 0.169 nan 8.290 nan 0.000 0.415 1046 L N -0.939 120.292 121.223 0.013 0.000 2.145 1046 L HA 0.179 4.519 4.340 -0.000 0.000 0.201 1046 L C 1.606 178.480 176.870 0.007 0.000 1.075 1046 L CA 0.499 55.344 54.840 0.009 0.000 0.773 1046 L CB -0.804 41.259 42.059 0.007 0.000 0.936 1046 L HN 0.370 nan 8.230 nan 0.000 0.451 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 0.006 0.000 0.502 1047 G HN 0.000 nan 8.290 nan 0.000 0.925