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_A DATA FIRST_RESID 916 DATA SEQUENCE NLDRSNDKVY ENVTGLVKAV IEMSSKIQPA PPEEYVPMVK EVGLALRTLL DATA SEQUENCE ATVDETIPLL PASTHREIEM AQKLLNSDLG ELINKMKLAQ QYVMTSLQQE DATA SEQUENCE YKKQMLTAAH ALAVDAKNLL DVIDQARLKM LGQT 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 916 N HA 0.000 nan 4.740 nan 0.000 0.220 916 N C 0.000 175.488 175.510 -0.037 0.000 1.280 916 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 916 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 917 L N 2.413 123.611 121.223 -0.043 0.000 2.543 917 L HA 0.053 4.392 4.340 -0.000 0.000 0.285 917 L C 0.025 176.839 176.870 -0.094 0.000 1.236 917 L CA 0.482 55.287 54.840 -0.059 0.000 0.871 917 L CB 0.062 42.087 42.059 -0.057 0.000 1.121 917 L HN 0.340 nan 8.230 nan 0.000 0.501 918 D N 2.964 123.314 120.400 -0.084 0.000 2.313 918 D HA 0.111 4.751 4.640 -0.000 0.000 0.239 918 D C 0.514 176.737 176.300 -0.128 0.000 1.142 918 D CA -0.370 53.573 54.000 -0.094 0.000 0.847 918 D CB 0.830 41.595 40.800 -0.059 0.000 1.082 918 D HN 0.222 nan 8.370 nan 0.000 0.480 919 R N 2.722 123.103 120.500 -0.199 0.000 2.356 919 R HA 0.118 4.458 4.340 -0.000 0.000 0.234 919 R C 1.336 177.553 176.300 -0.138 0.000 0.929 919 R CA -0.062 55.877 56.100 -0.269 0.000 1.084 919 R CB -0.233 29.686 30.300 -0.636 0.000 1.105 919 R HN 0.351 nan 8.270 nan 0.000 0.515 920 S N 1.521 117.170 115.700 -0.085 0.000 2.400 920 S HA -0.050 4.419 4.470 -0.000 0.000 0.232 920 S C 0.895 175.485 174.600 -0.018 0.000 1.025 920 S CA 1.133 59.308 58.200 -0.042 0.000 0.993 920 S CB 0.015 63.195 63.200 -0.033 0.000 0.808 920 S HN 0.398 nan 8.310 nan 0.000 0.478 921 N N 1.063 119.753 118.700 -0.017 0.000 2.598 921 N HA 0.076 4.816 4.740 -0.000 0.000 0.295 921 N C -1.643 173.872 175.510 0.009 0.000 1.729 921 N CA -0.034 53.017 53.050 0.002 0.000 0.877 921 N CB 0.713 39.200 38.487 0.000 0.000 1.405 921 N HN 0.153 nan 8.380 nan 0.000 0.491 922 D N 1.189 121.597 120.400 0.014 0.000 2.441 922 D HA 0.134 4.774 4.640 -0.000 0.000 0.221 922 D C 0.988 177.341 176.300 0.088 0.000 1.156 922 D CA -0.142 53.882 54.000 0.040 0.000 0.896 922 D CB 1.001 41.815 40.800 0.023 0.000 1.028 922 D HN -0.191 nan 8.370 nan 0.000 0.509 923 K N 1.866 122.301 120.400 0.059 0.000 2.283 923 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 923 K C 1.740 178.376 176.600 0.060 0.000 1.048 923 K CA 0.445 56.765 56.287 0.054 0.000 0.948 923 K CB -0.016 32.502 32.500 0.030 0.000 0.742 923 K HN 0.264 nan 8.250 nan 0.000 0.458 924 V N -0.282 119.674 119.914 0.070 0.000 2.407 924 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 924 V C 1.880 178.016 176.094 0.071 0.000 1.041 924 V CA 1.417 63.751 62.300 0.055 0.000 1.040 924 V CB -0.556 31.298 31.823 0.052 0.000 0.671 924 V HN 0.243 nan 8.190 nan 0.000 0.455 925 Y N 1.278 121.574 120.300 -0.006 0.000 2.181 925 Y HA -0.245 4.305 4.550 -0.000 0.000 0.288 925 Y C 2.570 178.466 175.900 -0.007 0.000 1.146 925 Y CA 2.234 60.330 58.100 -0.006 0.000 1.164 925 Y CB -0.121 38.336 38.460 -0.005 0.000 0.982 925 Y HN 0.351 nan 8.280 nan 0.000 0.515 926 E N -0.427 119.878 120.200 0.174 0.000 2.153 926 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 926 E C 1.620 178.203 176.600 -0.027 0.000 0.988 926 E CA 1.332 57.782 56.400 0.084 0.000 0.811 926 E CB -0.032 29.730 29.700 0.104 0.000 0.746 926 E HN 0.487 nan 8.360 nan 0.000 0.466 927 N N -0.408 118.275 118.700 -0.028 0.000 2.336 927 N HA -0.075 4.665 4.740 -0.000 0.000 0.177 927 N C 1.800 177.267 175.510 -0.071 0.000 1.018 927 N CA 0.617 53.644 53.050 -0.038 0.000 0.878 927 N CB -0.115 38.361 38.487 -0.018 0.000 0.997 927 N HN 0.001 nan 8.380 nan 0.000 0.433 928 V N 1.188 121.041 119.914 -0.101 0.000 2.282 928 V HA -0.241 3.878 4.120 -0.000 0.000 0.249 928 V C 2.121 178.114 176.094 -0.169 0.000 1.057 928 V CA 1.889 64.110 62.300 -0.131 0.000 1.032 928 V CB -0.964 30.764 31.823 -0.158 0.000 0.645 928 V HN 0.340 nan 8.190 nan 0.000 0.447 929 T N -0.013 114.392 114.554 -0.248 0.000 2.833 929 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 929 T C 1.794 176.419 174.700 -0.125 0.000 1.054 929 T CA 1.442 63.401 62.100 -0.235 0.000 1.135 929 T CB -0.479 68.207 68.868 -0.303 0.000 0.869 929 T HN 0.654 nan 8.240 nan 0.000 0.466 930 G N 1.179 109.923 108.800 -0.093 0.000 2.394 930 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.215 930 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.215 930 G C 1.482 176.351 174.900 -0.052 0.000 1.165 930 G CA 0.483 45.549 45.100 -0.056 0.000 0.784 930 G HN 0.425 nan 8.290 nan 0.000 0.535 931 L N 1.047 122.235 121.223 -0.059 0.000 2.093 931 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 931 L C 2.753 179.591 176.870 -0.055 0.000 1.085 931 L CA 1.381 56.192 54.840 -0.049 0.000 0.755 931 L CB -0.502 41.527 42.059 -0.050 0.000 0.904 931 L HN 0.069 nan 8.230 nan 0.000 0.435 932 V N -0.455 119.414 119.914 -0.074 0.000 2.515 932 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 932 V C 2.559 178.618 176.094 -0.059 0.000 1.058 932 V CA 1.638 63.892 62.300 -0.077 0.000 1.064 932 V CB -0.662 31.100 31.823 -0.101 0.000 0.675 932 V HN 0.433 nan 8.190 nan 0.000 0.461 933 K N -0.101 120.267 120.400 -0.053 0.000 2.288 933 K HA -0.016 4.304 4.320 -0.000 0.000 0.201 933 K C 2.162 178.748 176.600 -0.023 0.000 1.048 933 K CA 1.147 57.413 56.287 -0.035 0.000 0.956 933 K CB -0.151 32.330 32.500 -0.031 0.000 0.746 933 K HN 0.493 nan 8.250 nan 0.000 0.461 934 A N 0.483 123.289 122.820 -0.024 0.000 1.935 934 A HA -0.037 4.283 4.320 -0.000 0.000 0.214 934 A C 2.173 179.753 177.584 -0.007 0.000 1.178 934 A CA 0.690 52.719 52.037 -0.013 0.000 0.640 934 A CB -0.225 18.767 19.000 -0.014 0.000 0.825 934 A HN 0.041 nan 8.150 nan 0.000 0.447 935 V N 0.147 120.052 119.914 -0.015 0.000 2.427 935 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 935 V C 2.351 178.444 176.094 -0.003 0.000 1.051 935 V CA 1.875 64.169 62.300 -0.010 0.000 1.048 935 V CB -0.515 31.292 31.823 -0.027 0.000 0.666 935 V HN 0.562 nan 8.190 nan 0.000 0.456 936 I N -0.334 120.231 120.570 -0.009 0.000 2.353 936 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 936 I C 2.585 178.706 176.117 0.007 0.000 1.119 936 I CA 1.461 62.761 61.300 0.000 0.000 1.417 936 I CB -0.222 37.774 38.000 -0.007 0.000 1.078 936 I HN 0.382 nan 8.210 nan 0.000 0.421 937 E N 0.987 121.190 120.200 0.005 0.000 2.077 937 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 937 E C 2.329 178.939 176.600 0.018 0.000 0.989 937 E CA 1.264 57.670 56.400 0.011 0.000 0.800 937 E CB -0.036 29.671 29.700 0.010 0.000 0.746 937 E HN 0.373 nan 8.360 nan 0.000 0.452 938 M N 0.280 119.891 119.600 0.019 0.000 2.117 938 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 938 M C 2.219 178.530 176.300 0.018 0.000 1.065 938 M CA 1.363 56.679 55.300 0.025 0.000 1.114 938 M CB 0.005 32.619 32.600 0.023 0.000 1.361 938 M HN 0.038 nan 8.290 nan 0.000 0.408 939 S N 0.587 116.297 115.700 0.016 0.000 2.368 939 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 939 S C 1.799 176.407 174.600 0.014 0.000 1.029 939 S CA 1.623 59.833 58.200 0.016 0.000 0.988 939 S CB -0.265 62.952 63.200 0.029 0.000 0.838 939 S HN 0.741 nan 8.310 nan 0.000 0.462 940 S N 0.788 116.498 115.700 0.017 0.000 2.522 940 S HA 0.164 4.634 4.470 -0.000 0.000 0.227 940 S C 1.331 175.941 174.600 0.018 0.000 0.986 940 S CA 0.418 58.627 58.200 0.016 0.000 0.929 940 S CB -0.090 63.119 63.200 0.015 0.000 0.769 940 S HN 0.328 nan 8.310 nan 0.000 0.529 941 K N -0.120 120.294 120.400 0.023 0.000 2.360 941 K HA 0.379 4.699 4.320 -0.000 0.000 0.196 941 K C 1.464 178.088 176.600 0.041 0.000 1.049 941 K CA 0.092 56.399 56.287 0.033 0.000 1.049 941 K CB 0.043 32.568 32.500 0.041 0.000 0.881 941 K HN 0.361 nan 8.250 nan 0.000 0.542 942 I N 1.465 122.050 120.570 0.025 0.000 2.333 942 I HA -0.214 3.956 4.170 -0.000 0.000 0.246 942 I C 2.501 178.631 176.117 0.022 0.000 1.106 942 I CA 1.255 62.565 61.300 0.016 0.000 1.411 942 I CB 0.200 38.170 38.000 -0.049 0.000 1.082 942 I HN 0.143 nan 8.210 nan 0.000 0.420 943 Q N 0.745 120.552 119.800 0.012 0.000 2.030 943 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 943 Q C -0.548 175.475 176.000 0.039 0.000 0.986 943 Q CA 2.147 57.958 55.803 0.014 0.000 0.843 943 Q CB -1.026 27.716 28.738 0.006 0.000 0.904 943 Q HN 0.362 nan 8.270 nan 0.000 0.420 944 P HA -0.086 nan 4.420 nan 0.000 0.224 944 P C -1.008 176.335 177.300 0.073 0.000 1.142 944 P CA 1.020 64.150 63.100 0.049 0.000 0.778 944 P CB 0.011 31.734 31.700 0.039 0.000 0.764 945 A N -0.046 122.840 122.820 0.111 0.000 2.324 945 A HA 0.590 4.910 4.320 -0.000 0.000 0.330 945 A C -2.489 175.233 177.584 0.230 0.000 1.165 945 A CA -1.957 50.172 52.037 0.153 0.000 0.813 945 A CB 0.524 19.632 19.000 0.179 0.000 1.197 945 A HN -0.100 nan 8.150 nan 0.000 0.484 946 P HA 0.229 nan 4.420 nan 0.000 0.274 946 P C -2.178 174.930 177.300 -0.320 0.000 1.246 946 P CA -1.391 61.717 63.100 0.014 0.000 0.795 946 P CB 0.058 31.736 31.700 -0.037 0.000 1.006 947 P HA -0.221 nan 4.420 nan 0.000 0.218 947 P C 1.044 177.930 177.300 -0.690 0.000 1.152 947 P CA 1.860 64.225 63.100 -1.226 0.000 0.857 947 P CB -0.100 31.287 31.700 -0.522 0.000 0.787 948 E N -0.717 119.275 120.200 -0.346 0.000 2.208 948 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 948 E C 1.820 178.337 176.600 -0.139 0.000 0.988 948 E CA 0.893 57.178 56.400 -0.191 0.000 0.828 948 E CB -0.629 29.002 29.700 -0.115 0.000 0.763 948 E HN 0.456 nan 8.360 nan 0.000 0.478 949 E N -0.060 120.064 120.200 -0.127 0.000 2.122 949 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 949 E C 1.629 178.244 176.600 0.025 0.000 0.977 949 E CA 0.895 57.275 56.400 -0.033 0.000 0.820 949 E CB -0.141 29.569 29.700 0.016 0.000 0.770 949 E HN 0.540 nan 8.360 nan 0.000 0.462 950 Y N -0.974 119.330 120.300 0.007 0.000 2.517 950 Y HA 0.148 4.698 4.550 0.000 0.000 0.281 950 Y C 1.925 177.828 175.900 0.005 0.000 1.125 950 Y CA -0.047 58.058 58.100 0.009 0.000 1.283 950 Y CB -0.500 37.969 38.460 0.015 0.000 1.042 950 Y HN -0.249 nan 8.280 nan 0.000 0.547 951 V N 1.948 121.882 119.914 0.034 0.000 2.379 951 V HA -0.097 4.023 4.120 -0.000 0.000 0.245 951 V C -0.263 175.856 176.094 0.041 0.000 1.044 951 V CA 1.643 63.974 62.300 0.051 0.000 1.036 951 V CB -1.458 30.342 31.823 -0.039 0.000 0.664 951 V HN 0.264 nan 8.190 nan 0.000 0.453 952 P HA -0.183 nan 4.420 nan 0.000 0.215 952 P C 1.955 179.274 177.300 0.032 0.000 1.153 952 P CA 1.655 64.765 63.100 0.017 0.000 0.853 952 P CB -0.105 31.599 31.700 0.006 0.000 0.788 953 M N -1.139 118.493 119.600 0.053 0.000 2.082 953 M HA -0.174 4.306 4.480 -0.000 0.000 0.258 953 M C 1.939 178.270 176.300 0.051 0.000 1.069 953 M CA 1.800 57.133 55.300 0.056 0.000 1.102 953 M CB -0.870 31.781 32.600 0.084 0.000 1.336 953 M HN -0.227 nan 8.290 nan 0.000 0.404 954 V N -0.319 119.636 119.914 0.069 0.000 2.548 954 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 954 V C 2.100 178.213 176.094 0.032 0.000 1.055 954 V CA 1.547 63.878 62.300 0.052 0.000 1.065 954 V CB -0.557 31.308 31.823 0.070 0.000 0.681 954 V HN 0.422 nan 8.190 nan 0.000 0.462 955 K N -0.045 120.373 120.400 0.029 0.000 2.044 955 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 955 K C 2.187 178.793 176.600 0.011 0.000 1.049 955 K CA 1.973 58.270 56.287 0.016 0.000 0.927 955 K CB -0.170 32.336 32.500 0.011 0.000 0.713 955 K HN 0.540 nan 8.250 nan 0.000 0.443 956 E N 0.065 120.272 120.200 0.012 0.000 2.077 956 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 956 E C 2.045 178.647 176.600 0.003 0.000 0.989 956 E CA 1.253 57.657 56.400 0.007 0.000 0.800 956 E CB -0.030 29.674 29.700 0.008 0.000 0.746 956 E HN 0.079 nan 8.360 nan 0.000 0.452 957 V N 0.893 120.811 119.914 0.007 0.000 2.332 957 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 957 V C 2.349 178.442 176.094 -0.001 0.000 1.055 957 V CA 2.116 64.417 62.300 0.001 0.000 1.038 957 V CB -0.873 30.953 31.823 0.006 0.000 0.651 957 V HN 0.401 nan 8.190 nan 0.000 0.450 958 G N -0.464 108.337 108.800 0.003 0.000 2.403 958 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 958 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 958 G C 1.558 176.456 174.900 -0.003 0.000 1.154 958 G CA 0.927 46.028 45.100 0.000 0.000 0.784 958 G HN 0.461 nan 8.290 nan 0.000 0.538 959 L N 1.468 122.690 121.223 -0.002 0.000 2.046 959 L HA 0.176 4.516 4.340 -0.000 0.000 0.208 959 L C 2.898 179.765 176.870 -0.007 0.000 1.077 959 L CA 2.239 57.077 54.840 -0.004 0.000 0.747 959 L CB -0.715 41.342 42.059 -0.002 0.000 0.896 959 L HN 0.196 nan 8.230 nan 0.000 0.432 960 A N -0.639 122.176 122.820 -0.008 0.000 1.969 960 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 960 A C 2.213 179.787 177.584 -0.016 0.000 1.169 960 A CA 1.721 53.750 52.037 -0.013 0.000 0.635 960 A CB -0.929 18.061 19.000 -0.017 0.000 0.810 960 A HN 0.507 nan 8.150 nan 0.000 0.445 961 L N -0.289 120.925 121.223 -0.014 0.000 2.056 961 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 961 L C 2.352 179.215 176.870 -0.012 0.000 1.078 961 L CA 1.788 56.620 54.840 -0.015 0.000 0.749 961 L CB -0.632 41.421 42.059 -0.011 0.000 0.901 961 L HN 0.326 nan 8.230 nan 0.000 0.433 962 R N -1.261 119.234 120.500 -0.010 0.000 2.081 962 R HA -0.126 4.213 4.340 -0.000 0.000 0.235 962 R C 2.084 178.378 176.300 -0.009 0.000 1.131 962 R CA 1.863 57.958 56.100 -0.008 0.000 0.960 962 R CB -0.631 29.666 30.300 -0.006 0.000 0.856 962 R HN 0.389 nan 8.270 nan 0.000 0.436 963 T N 1.636 116.185 114.554 -0.009 0.000 2.759 963 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 963 T C 1.631 176.325 174.700 -0.010 0.000 1.042 963 T CA 1.185 63.279 62.100 -0.008 0.000 1.140 963 T CB -0.145 68.718 68.868 -0.008 0.000 0.864 963 T HN 0.105 nan 8.240 nan 0.000 0.455 964 L N 0.575 121.791 121.223 -0.013 0.000 2.095 964 L HA 0.204 4.543 4.340 -0.000 0.000 0.204 964 L C 2.016 178.878 176.870 -0.013 0.000 1.080 964 L CA 1.493 56.325 54.840 -0.015 0.000 0.759 964 L CB -0.582 41.465 42.059 -0.021 0.000 0.914 964 L HN 0.222 nan 8.230 nan 0.000 0.439 965 L N -0.535 120.679 121.223 -0.014 0.000 2.156 965 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 965 L C 2.620 179.480 176.870 -0.015 0.000 1.095 965 L CA 0.845 55.676 54.840 -0.015 0.000 0.770 965 L CB -0.900 41.151 42.059 -0.013 0.000 0.914 965 L HN 0.392 nan 8.230 nan 0.000 0.439 966 A N 0.034 122.847 122.820 -0.013 0.000 1.841 966 A HA -0.183 4.137 4.320 -0.000 0.000 0.214 966 A C 2.337 179.913 177.584 -0.013 0.000 1.195 966 A CA 2.202 54.231 52.037 -0.013 0.000 0.611 966 A CB -1.014 17.980 19.000 -0.009 0.000 0.835 966 A HN 0.312 nan 8.150 nan 0.000 0.443 967 T N -0.088 114.460 114.554 -0.009 0.000 2.721 967 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 967 T C 1.801 176.494 174.700 -0.012 0.000 1.038 967 T CA 1.818 63.914 62.100 -0.007 0.000 1.145 967 T CB -0.473 68.395 68.868 -0.001 0.000 0.858 967 T HN 0.155 nan 8.240 nan 0.000 0.459 968 V N 1.447 121.352 119.914 -0.016 0.000 2.453 968 V HA -0.104 4.016 4.120 -0.000 0.000 0.247 968 V C 2.318 178.389 176.094 -0.038 0.000 1.048 968 V CA 1.431 63.717 62.300 -0.022 0.000 1.049 968 V CB -0.481 31.329 31.823 -0.021 0.000 0.672 968 V HN 0.385 nan 8.190 nan 0.000 0.457 969 D N 0.155 120.534 120.400 -0.035 0.000 2.182 969 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 969 D C 2.182 178.454 176.300 -0.047 0.000 0.986 969 D CA 1.269 55.243 54.000 -0.044 0.000 0.847 969 D CB -0.008 40.773 40.800 -0.031 0.000 0.942 969 D HN 0.553 nan 8.370 nan 0.000 0.467 970 E N -0.777 119.403 120.200 -0.033 0.000 2.318 970 E HA -0.000 4.350 4.350 -0.000 0.000 0.193 970 E C 1.511 178.094 176.600 -0.030 0.000 0.998 970 E CA 0.465 56.848 56.400 -0.027 0.000 0.859 970 E CB 0.292 29.983 29.700 -0.015 0.000 0.812 970 E HN 0.099 nan 8.360 nan 0.000 0.492 971 T N 0.922 115.457 114.554 -0.032 0.000 3.067 971 T HA 0.064 4.414 4.350 -0.000 0.000 0.261 971 T C 1.782 176.454 174.700 -0.047 0.000 1.110 971 T CA 0.228 62.313 62.100 -0.026 0.000 1.113 971 T CB 0.107 68.967 68.868 -0.013 0.000 0.917 971 T HN 0.089 nan 8.240 nan 0.000 0.499 972 I N 1.490 122.000 120.570 -0.100 0.000 2.163 972 I HA -0.084 4.086 4.170 -0.000 0.000 0.240 972 I C -0.798 175.205 176.117 -0.191 0.000 1.081 972 I CA 1.146 62.317 61.300 -0.214 0.000 1.353 972 I CB -0.939 36.852 38.000 -0.348 0.000 1.054 972 I HN 0.111 nan 8.210 nan 0.000 0.407 973 P HA -0.174 nan 4.420 nan 0.000 0.218 973 P C 1.269 178.602 177.300 0.054 0.000 1.146 973 P CA 1.390 64.489 63.100 -0.002 0.000 0.820 973 P CB -0.095 31.601 31.700 -0.007 0.000 0.778 974 L N -2.440 118.802 121.223 0.032 0.000 2.645 974 L HA 0.119 4.459 4.340 -0.000 0.000 0.235 974 L C 0.708 177.617 176.870 0.065 0.000 1.150 974 L CA 0.129 54.995 54.840 0.042 0.000 0.911 974 L CB -0.617 41.456 42.059 0.022 0.000 1.077 974 L HN -0.007 nan 8.230 nan 0.000 0.438 975 L N -0.572 120.725 121.223 0.123 0.000 2.388 975 L HA 0.515 4.855 4.340 -0.000 0.000 0.264 975 L C -2.464 174.544 176.870 0.229 0.000 0.998 975 L CA -2.054 52.875 54.840 0.148 0.000 0.817 975 L CB 2.494 44.635 42.059 0.137 0.000 1.338 975 L HN -0.255 nan 8.230 nan 0.000 0.414 976 P HA 0.015 nan 4.420 nan 0.000 0.265 976 P C 0.113 177.263 177.300 -0.249 0.000 1.193 976 P CA 0.001 63.084 63.100 -0.028 0.000 0.765 976 P CB 0.880 32.568 31.700 -0.020 0.000 0.823 977 A N 3.034 125.563 122.820 -0.484 0.000 2.076 977 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 977 A C 1.993 179.328 177.584 -0.415 0.000 1.160 977 A CA 1.952 53.462 52.037 -0.878 0.000 0.653 977 A CB -1.506 17.207 19.000 -0.479 0.000 0.801 977 A HN 0.599 nan 8.150 nan 0.000 0.455 978 S N -0.280 115.299 115.700 -0.202 0.000 2.442 978 S HA -0.152 4.318 4.470 -0.000 0.000 0.236 978 S C 1.639 176.214 174.600 -0.043 0.000 1.007 978 S CA 1.755 59.899 58.200 -0.093 0.000 0.965 978 S CB -0.945 62.223 63.200 -0.053 0.000 0.773 978 S HN 0.844 nan 8.310 nan 0.000 0.504 979 T N -2.068 112.476 114.554 -0.016 0.000 3.023 979 T HA 0.242 4.592 4.350 -0.000 0.000 0.253 979 T C 1.246 176.035 174.700 0.148 0.000 1.038 979 T CA -0.102 62.037 62.100 0.065 0.000 0.962 979 T CB -0.711 68.208 68.868 0.086 0.000 1.018 979 T HN 0.583 nan 8.240 nan 0.000 0.521 980 H N 0.538 119.610 119.070 0.004 0.000 2.457 980 H HA 0.113 4.669 4.556 -0.000 0.000 0.297 980 H C 2.559 177.889 175.328 0.004 0.000 1.092 980 H CA 0.695 56.745 56.048 0.004 0.000 1.309 980 H CB 0.226 29.990 29.762 0.003 0.000 1.382 980 H HN 0.179 nan 8.280 nan 0.000 0.535 981 R N 0.621 121.196 120.500 0.125 0.000 2.156 981 R HA -0.041 4.299 4.340 -0.000 0.000 0.207 981 R C 1.933 178.261 176.300 0.047 0.000 1.040 981 R CA 0.172 56.315 56.100 0.071 0.000 1.013 981 R CB 0.241 30.572 30.300 0.050 0.000 0.931 981 R HN 0.386 nan 8.270 nan 0.000 0.465 982 E N 0.686 120.913 120.200 0.046 0.000 2.097 982 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 982 E C 1.882 178.499 176.600 0.028 0.000 1.000 982 E CA 1.300 57.720 56.400 0.032 0.000 0.804 982 E CB 0.003 29.721 29.700 0.030 0.000 0.740 982 E HN 0.302 nan 8.360 nan 0.000 0.454 983 I N 0.265 120.856 120.570 0.035 0.000 2.286 983 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 983 I C 2.286 178.408 176.117 0.008 0.000 1.104 983 I CA 0.919 62.231 61.300 0.019 0.000 1.397 983 I CB -0.134 37.876 38.000 0.017 0.000 1.072 983 I HN 0.073 nan 8.210 nan 0.000 0.417 984 E N 0.245 120.453 120.200 0.014 0.000 2.160 984 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 984 E C 2.174 178.778 176.600 0.007 0.000 0.991 984 E CA 1.315 57.718 56.400 0.006 0.000 0.810 984 E CB 0.131 29.840 29.700 0.015 0.000 0.742 984 E HN 0.276 nan 8.360 nan 0.000 0.466 985 M N -0.718 118.889 119.600 0.012 0.000 2.248 985 M HA 0.073 4.553 4.480 -0.000 0.000 0.265 985 M C 2.337 178.641 176.300 0.007 0.000 1.079 985 M CA 1.097 56.403 55.300 0.010 0.000 1.150 985 M CB -0.994 31.614 32.600 0.013 0.000 1.366 985 M HN 0.147 nan 8.290 nan 0.000 0.433 986 A N -0.051 122.773 122.820 0.007 0.000 1.948 986 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 986 A C 2.150 179.733 177.584 -0.001 0.000 1.177 986 A CA 1.721 53.760 52.037 0.003 0.000 0.636 986 A CB -0.709 18.293 19.000 0.004 0.000 0.815 986 A HN 0.611 nan 8.150 nan 0.000 0.449 987 Q N -0.972 118.827 119.800 -0.002 0.000 2.083 987 Q HA -0.113 4.227 4.340 -0.000 0.000 0.198 987 Q C 2.163 178.161 176.000 -0.004 0.000 0.969 987 Q CA 1.443 57.243 55.803 -0.006 0.000 0.838 987 Q CB -0.125 28.607 28.738 -0.009 0.000 0.900 987 Q HN 0.658 nan 8.270 nan 0.000 0.436 988 K N 0.333 120.732 120.400 -0.001 0.000 2.097 988 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 988 K C 2.043 178.644 176.600 0.001 0.000 1.049 988 K CA 0.786 57.074 56.287 0.001 0.000 0.933 988 K CB -0.094 32.408 32.500 0.003 0.000 0.717 988 K HN 0.061 nan 8.250 nan 0.000 0.442 989 L N 1.428 122.652 121.223 0.002 0.000 1.994 989 L HA -0.154 4.185 4.340 -0.000 0.000 0.208 989 L C 1.817 178.687 176.870 0.001 0.000 1.071 989 L CA 1.560 56.402 54.840 0.003 0.000 0.745 989 L CB -0.489 41.572 42.059 0.004 0.000 0.892 989 L HN 0.154 nan 8.230 nan 0.000 0.431 990 L N -0.197 121.025 121.223 -0.002 0.000 2.081 990 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 990 L C 2.385 179.253 176.870 -0.003 0.000 1.080 990 L CA 1.363 56.200 54.840 -0.005 0.000 0.754 990 L CB -0.793 41.260 42.059 -0.010 0.000 0.893 990 L HN 0.422 nan 8.230 nan 0.000 0.433 991 N N -0.862 117.836 118.700 -0.002 0.000 2.188 991 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 991 N C 2.105 177.616 175.510 0.001 0.000 1.018 991 N CA 1.506 54.556 53.050 -0.001 0.000 0.858 991 N CB -0.082 38.404 38.487 -0.002 0.000 0.989 991 N HN 0.181 nan 8.380 nan 0.000 0.426 992 S N 0.871 116.572 115.700 0.002 0.000 2.368 992 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 992 S C 1.196 175.800 174.600 0.007 0.000 1.030 992 S CA 1.337 59.540 58.200 0.005 0.000 0.999 992 S CB -0.124 63.080 63.200 0.006 0.000 0.844 992 S HN 0.171 nan 8.310 nan 0.000 0.459 993 D N 0.893 121.297 120.400 0.006 0.000 2.149 993 D HA -0.019 4.621 4.640 -0.000 0.000 0.201 993 D C 1.793 178.098 176.300 0.009 0.000 0.972 993 D CA 0.698 54.704 54.000 0.010 0.000 0.835 993 D CB -0.463 40.341 40.800 0.008 0.000 0.966 993 D HN 0.385 nan 8.370 nan 0.000 0.476 994 L N 0.597 121.823 121.223 0.005 0.000 2.201 994 L HA 0.113 4.453 4.340 -0.000 0.000 0.212 994 L C 1.973 178.846 176.870 0.006 0.000 1.105 994 L CA 1.564 56.407 54.840 0.005 0.000 0.775 994 L CB -0.869 41.191 42.059 0.002 0.000 0.913 994 L HN 0.025 nan 8.230 nan 0.000 0.440 995 G N -0.614 108.189 108.800 0.005 0.000 2.552 995 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.216 995 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.216 995 G C 1.414 176.318 174.900 0.006 0.000 1.240 995 G CA 0.834 45.937 45.100 0.004 0.000 0.796 995 G HN 0.514 nan 8.290 nan 0.000 0.568 996 E N -0.245 119.961 120.200 0.010 0.000 2.219 996 E HA -0.136 4.214 4.350 -0.000 0.000 0.198 996 E C 2.339 178.948 176.600 0.015 0.000 0.998 996 E CA 0.839 57.247 56.400 0.014 0.000 0.818 996 E CB -0.128 29.584 29.700 0.020 0.000 0.741 996 E HN 0.382 nan 8.360 nan 0.000 0.477 997 L N 0.290 121.522 121.223 0.014 0.000 2.131 997 L HA -0.017 4.323 4.340 -0.000 0.000 0.206 997 L C 1.897 178.774 176.870 0.012 0.000 1.087 997 L CA 1.304 56.152 54.840 0.014 0.000 0.767 997 L CB -0.105 41.963 42.059 0.014 0.000 0.917 997 L HN 0.065 nan 8.230 nan 0.000 0.441 998 I N 0.055 120.632 120.570 0.010 0.000 2.226 998 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 998 I C 2.064 178.181 176.117 -0.000 0.000 1.100 998 I CA 1.063 62.369 61.300 0.010 0.000 1.374 998 I CB -0.371 37.633 38.000 0.007 0.000 1.057 998 I HN 0.375 nan 8.210 nan 0.000 0.413 999 N N 1.026 119.722 118.700 -0.007 0.000 2.061 999 N HA -0.206 4.534 4.740 -0.000 0.000 0.193 999 N C 1.706 177.190 175.510 -0.043 0.000 1.030 999 N CA 1.375 54.411 53.050 -0.023 0.000 0.856 999 N CB -0.157 38.324 38.487 -0.011 0.000 1.023 999 N HN 0.236 nan 8.380 nan 0.000 0.424 1000 K N 0.235 120.623 120.400 -0.021 0.000 2.228 1000 K HA 0.031 4.351 4.320 -0.000 0.000 0.202 1000 K C 1.930 178.507 176.600 -0.037 0.000 1.051 1000 K CA 0.183 56.454 56.287 -0.027 0.000 0.960 1000 K CB -0.221 32.303 32.500 0.041 0.000 0.743 1000 K HN 0.334 nan 8.250 nan 0.000 0.458 1001 M N 1.259 120.854 119.600 -0.007 0.000 2.202 1001 M HA -0.207 4.273 4.480 -0.000 0.000 0.262 1001 M C 1.614 177.948 176.300 0.058 0.000 1.063 1001 M CA 1.709 57.035 55.300 0.042 0.000 1.097 1001 M CB 0.067 32.719 32.600 0.086 0.000 1.382 1001 M HN -0.015 nan 8.290 nan 0.000 0.413 1002 K N 0.103 120.491 120.400 -0.019 0.000 2.067 1002 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 1002 K C 1.891 178.410 176.600 -0.135 0.000 1.048 1002 K CA 0.969 57.225 56.287 -0.052 0.000 0.954 1002 K CB -0.159 32.302 32.500 -0.065 0.000 0.737 1002 K HN 0.323 nan 8.250 nan 0.000 0.444 1003 L N 1.051 122.137 121.223 -0.229 0.000 1.976 1003 L HA -0.320 4.020 4.340 -0.000 0.000 0.223 1003 L C 2.603 179.334 176.870 -0.232 0.000 1.081 1003 L CA 1.718 56.300 54.840 -0.431 0.000 0.784 1003 L CB -0.839 40.683 42.059 -0.894 0.000 0.896 1003 L HN 0.238 nan 8.230 nan 0.000 0.438 1004 A N -0.898 121.890 122.820 -0.054 0.000 1.940 1004 A HA -0.350 3.970 4.320 -0.000 0.000 0.221 1004 A C 2.212 179.926 177.584 0.217 0.000 1.190 1004 A CA 2.379 54.517 52.037 0.168 0.000 0.647 1004 A CB -0.710 18.350 19.000 0.099 0.000 0.821 1004 A HN 0.582 nan 8.150 nan 0.000 0.457 1005 Q N -1.500 118.399 119.800 0.164 0.000 2.050 1005 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 1005 Q C 2.401 178.390 176.000 -0.018 0.000 0.980 1005 Q CA 1.679 57.535 55.803 0.089 0.000 0.840 1005 Q CB -0.188 28.562 28.738 0.020 0.000 0.898 1005 Q HN 0.843 nan 8.270 nan 0.000 0.424 1006 Q N -0.280 119.428 119.800 -0.153 0.000 2.133 1006 Q HA -0.208 4.132 4.340 -0.000 0.000 0.208 1006 Q C 0.314 176.141 176.000 -0.289 0.000 0.991 1006 Q CA 1.606 57.203 55.803 -0.345 0.000 0.867 1006 Q CB 0.036 28.355 28.738 -0.698 0.000 0.911 1006 Q HN 0.510 nan 8.270 nan 0.000 0.417 1007 Y N -0.809 119.526 120.300 0.059 0.000 2.756 1007 Y HA 0.297 4.847 4.550 -0.000 0.000 0.300 1007 Y C -0.123 175.841 175.900 0.106 0.000 1.113 1007 Y CA -1.029 57.131 58.100 0.099 0.000 1.291 1007 Y CB 0.954 39.522 38.460 0.180 0.000 1.175 1007 Y HN -0.084 nan 8.280 nan 0.000 0.534 1008 V N 2.991 123.021 119.914 0.194 0.000 2.655 1008 V HA -0.065 4.055 4.120 -0.000 0.000 0.300 1008 V C 0.713 176.882 176.094 0.125 0.000 1.044 1008 V CA 0.115 62.510 62.300 0.159 0.000 1.095 1008 V CB 0.408 32.299 31.823 0.114 0.000 0.952 1008 V HN 0.687 nan 8.190 nan 0.000 0.485 1009 M N 3.233 122.899 119.600 0.110 0.000 2.921 1009 M HA -0.125 4.355 4.480 -0.000 0.000 0.206 1009 M C 0.283 176.633 176.300 0.084 0.000 0.574 1009 M CA 1.454 56.803 55.300 0.082 0.000 0.746 1009 M CB -3.220 29.418 32.600 0.064 0.000 2.693 1009 M HN 0.937 nan 8.290 nan 0.000 0.439 1010 T N -2.741 111.877 114.554 0.106 0.000 2.932 1010 T HA 0.632 4.982 4.350 -0.000 0.000 0.289 1010 T C 1.203 175.924 174.700 0.035 0.000 1.039 1010 T CA 0.077 62.224 62.100 0.079 0.000 1.024 1010 T CB 1.963 70.900 68.868 0.115 0.000 1.090 1010 T HN 0.308 nan 8.240 nan 0.000 0.496 1011 S N 1.423 117.123 115.700 -0.000 0.000 2.461 1011 S HA -0.120 4.350 4.470 -0.000 0.000 0.249 1011 S C 1.579 176.133 174.600 -0.077 0.000 1.012 1011 S CA 1.123 59.301 58.200 -0.037 0.000 0.982 1011 S CB -0.903 62.269 63.200 -0.048 0.000 0.764 1011 S HN 0.693 nan 8.310 nan 0.000 0.506 1012 L N 0.291 121.461 121.223 -0.088 0.000 2.616 1012 L HA 0.204 4.544 4.340 -0.000 0.000 0.229 1012 L C 2.668 179.520 176.870 -0.029 0.000 1.110 1012 L CA 0.230 54.969 54.840 -0.168 0.000 0.884 1012 L CB -0.637 41.206 42.059 -0.360 0.000 1.115 1012 L HN 0.368 nan 8.230 nan 0.000 0.481 1013 Q N 1.398 121.250 119.800 0.086 0.000 2.045 1013 Q HA -0.305 4.035 4.340 -0.000 0.000 0.206 1013 Q C 2.172 178.224 176.000 0.087 0.000 0.991 1013 Q CA 2.482 58.380 55.803 0.158 0.000 0.851 1013 Q CB -0.057 28.761 28.738 0.132 0.000 0.911 1013 Q HN 0.585 nan 8.270 nan 0.000 0.418 1014 Q N 0.404 120.212 119.800 0.013 0.000 1.985 1014 Q HA -0.287 4.053 4.340 -0.000 0.000 0.207 1014 Q C 1.857 177.817 176.000 -0.067 0.000 0.996 1014 Q CA 2.172 57.960 55.803 -0.025 0.000 0.851 1014 Q CB -0.379 28.334 28.738 -0.041 0.000 0.921 1014 Q HN 0.389 nan 8.270 nan 0.000 0.418 1015 E N -0.706 119.398 120.200 -0.160 0.000 2.331 1015 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 1015 E C 1.339 177.803 176.600 -0.227 0.000 1.008 1015 E CA 1.249 57.505 56.400 -0.240 0.000 0.843 1015 E CB -0.225 29.253 29.700 -0.371 0.000 0.761 1015 E HN 0.544 nan 8.360 nan 0.000 0.507 1016 Y N 0.536 120.828 120.300 -0.013 0.000 2.262 1016 Y HA 0.136 4.686 4.550 -0.000 0.000 0.295 1016 Y C 1.901 177.773 175.900 -0.048 0.000 1.121 1016 Y CA 0.873 58.973 58.100 0.001 0.000 1.144 1016 Y CB -0.230 38.273 38.460 0.072 0.000 1.043 1016 Y HN -0.022 nan 8.280 nan 0.000 0.528 1017 K N 0.439 120.871 120.400 0.055 0.000 2.127 1017 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 1017 K C 1.849 178.430 176.600 -0.032 0.000 1.047 1017 K CA 1.705 57.960 56.287 -0.053 0.000 0.927 1017 K CB -0.226 32.223 32.500 -0.085 0.000 0.716 1017 K HN 0.326 nan 8.250 nan 0.000 0.450 1018 K N 0.837 121.224 120.400 -0.021 0.000 2.155 1018 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 1018 K C 2.169 178.764 176.600 -0.009 0.000 1.052 1018 K CA 0.990 57.261 56.287 -0.028 0.000 0.948 1018 K CB 0.061 32.533 32.500 -0.047 0.000 0.728 1018 K HN 0.255 nan 8.250 nan 0.000 0.448 1019 Q N 0.150 119.965 119.800 0.026 0.000 2.187 1019 Q HA 0.018 4.358 4.340 -0.000 0.000 0.199 1019 Q C 2.023 178.050 176.000 0.045 0.000 0.957 1019 Q CA 0.718 56.552 55.803 0.052 0.000 0.857 1019 Q CB 0.099 28.914 28.738 0.128 0.000 0.929 1019 Q HN 0.261 nan 8.270 nan 0.000 0.453 1020 M N 0.327 119.946 119.600 0.032 0.000 2.115 1020 M HA -0.260 4.220 4.480 -0.000 0.000 0.258 1020 M C 2.012 178.313 176.300 0.002 0.000 1.071 1020 M CA 1.752 57.050 55.300 -0.002 0.000 1.100 1020 M CB -0.334 32.229 32.600 -0.061 0.000 1.292 1020 M HN 0.232 nan 8.290 nan 0.000 0.415 1021 L N -1.041 120.178 121.223 -0.007 0.000 2.081 1021 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 1021 L C 2.390 179.283 176.870 0.037 0.000 1.080 1021 L CA 1.489 56.337 54.840 0.012 0.000 0.754 1021 L CB -1.277 40.781 42.059 -0.001 0.000 0.893 1021 L HN 0.396 nan 8.230 nan 0.000 0.433 1022 T N -0.266 114.299 114.554 0.018 0.000 2.788 1022 T HA -0.134 4.215 4.350 -0.000 0.000 0.268 1022 T C 2.013 176.749 174.700 0.060 0.000 1.044 1022 T CA 1.326 63.439 62.100 0.021 0.000 1.139 1022 T CB -0.145 68.723 68.868 -0.000 0.000 0.867 1022 T HN 0.477 nan 8.240 nan 0.000 0.454 1023 A N 1.332 124.180 122.820 0.046 0.000 1.898 1023 A HA 0.242 4.562 4.320 -0.000 0.000 0.216 1023 A C 2.643 180.257 177.584 0.050 0.000 1.181 1023 A CA 1.685 53.749 52.037 0.045 0.000 0.620 1023 A CB -1.101 17.918 19.000 0.032 0.000 0.819 1023 A HN 0.484 nan 8.150 nan 0.000 0.442 1024 A N -0.695 122.154 122.820 0.048 0.000 1.908 1024 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 1024 A C 2.033 179.649 177.584 0.052 0.000 1.181 1024 A CA 2.155 54.215 52.037 0.038 0.000 0.627 1024 A CB -0.959 18.060 19.000 0.032 0.000 0.818 1024 A HN 0.838 nan 8.150 nan 0.000 0.445 1025 H N -0.722 118.343 119.070 -0.008 0.000 2.428 1025 H HA 0.183 4.738 4.556 -0.000 0.000 0.296 1025 H C 2.044 177.368 175.328 -0.007 0.000 1.062 1025 H CA 1.350 57.393 56.048 -0.008 0.000 1.350 1025 H CB -0.098 29.659 29.762 -0.008 0.000 1.403 1025 H HN 0.405 nan 8.280 nan 0.000 0.533 1026 A N 0.590 123.497 122.820 0.145 0.000 1.969 1026 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 1026 A C 2.239 179.826 177.584 0.005 0.000 1.169 1026 A CA 1.327 53.414 52.037 0.083 0.000 0.635 1026 A CB -0.647 18.398 19.000 0.075 0.000 0.810 1026 A HN 0.482 nan 8.150 nan 0.000 0.445 1027 L N -0.249 120.970 121.223 -0.007 0.000 2.007 1027 L HA 0.045 4.384 4.340 -0.000 0.000 0.205 1027 L C 2.724 179.560 176.870 -0.057 0.000 1.073 1027 L CA 2.138 56.965 54.840 -0.022 0.000 0.744 1027 L CB -1.113 40.938 42.059 -0.013 0.000 0.898 1027 L HN 0.328 nan 8.230 nan 0.000 0.435 1028 A N -0.957 121.809 122.820 -0.090 0.000 1.903 1028 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 1028 A C 2.335 179.835 177.584 -0.141 0.000 1.191 1028 A CA 2.509 54.467 52.037 -0.131 0.000 0.638 1028 A CB -1.328 17.558 19.000 -0.191 0.000 0.823 1028 A HN 0.338 nan 8.150 nan 0.000 0.451 1029 V N 0.117 119.930 119.914 -0.168 0.000 2.515 1029 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 1029 V C 1.959 178.017 176.094 -0.060 0.000 1.058 1029 V CA 2.278 64.501 62.300 -0.129 0.000 1.064 1029 V CB -0.634 31.124 31.823 -0.108 0.000 0.675 1029 V HN 0.516 nan 8.190 nan 0.000 0.461 1030 D N 0.050 120.425 120.400 -0.043 0.000 2.194 1030 D HA 0.016 4.655 4.640 -0.000 0.000 0.204 1030 D C 2.199 178.482 176.300 -0.028 0.000 0.964 1030 D CA 1.268 55.254 54.000 -0.023 0.000 0.846 1030 D CB -0.164 40.629 40.800 -0.012 0.000 0.962 1030 D HN 0.407 nan 8.370 nan 0.000 0.490 1031 A N 1.040 123.835 122.820 -0.041 0.000 1.902 1031 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 1031 A C 2.094 179.650 177.584 -0.046 0.000 1.181 1031 A CA 1.308 53.318 52.037 -0.044 0.000 0.623 1031 A CB -0.313 18.653 19.000 -0.057 0.000 0.818 1031 A HN -0.043 nan 8.150 nan 0.000 0.443 1032 K N 0.512 120.879 120.400 -0.056 0.000 2.147 1032 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 1032 K C 1.710 178.296 176.600 -0.023 0.000 1.049 1032 K CA 1.398 57.657 56.287 -0.048 0.000 0.936 1032 K CB -0.570 31.896 32.500 -0.057 0.000 0.722 1032 K HN 0.649 nan 8.250 nan 0.000 0.446 1033 N N 0.677 119.365 118.700 -0.020 0.000 2.396 1033 N HA -0.150 4.590 4.740 -0.000 0.000 0.180 1033 N C 1.690 177.199 175.510 -0.001 0.000 1.028 1033 N CA 0.503 53.550 53.050 -0.006 0.000 0.893 1033 N CB 0.141 38.626 38.487 -0.003 0.000 0.967 1033 N HN 0.103 nan 8.380 nan 0.000 0.440 1034 L N 1.042 122.261 121.223 -0.006 0.000 2.162 1034 L HA 0.092 4.432 4.340 -0.000 0.000 0.205 1034 L C 2.083 178.956 176.870 0.006 0.000 1.086 1034 L CA 0.847 55.686 54.840 -0.001 0.000 0.778 1034 L CB -0.795 41.259 42.059 -0.008 0.000 0.928 1034 L HN 0.114 nan 8.230 nan 0.000 0.446 1035 L N -0.516 120.708 121.223 0.003 0.000 2.042 1035 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 1035 L C 1.944 178.834 176.870 0.033 0.000 1.076 1035 L CA 2.107 56.960 54.840 0.022 0.000 0.749 1035 L CB -0.511 41.558 42.059 0.017 0.000 0.893 1035 L HN 0.332 nan 8.230 nan 0.000 0.432 1036 D N -0.739 119.675 120.400 0.023 0.000 2.144 1036 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 1036 D C 2.252 178.566 176.300 0.024 0.000 0.978 1036 D CA 1.020 55.035 54.000 0.026 0.000 0.833 1036 D CB -0.132 40.679 40.800 0.019 0.000 0.961 1036 D HN 0.169 nan 8.370 nan 0.000 0.470 1037 V N 0.829 120.755 119.914 0.020 0.000 2.233 1037 V HA -0.227 3.892 4.120 -0.000 0.000 0.247 1037 V C 2.479 178.589 176.094 0.027 0.000 1.050 1037 V CA 1.288 63.601 62.300 0.022 0.000 1.010 1037 V CB -0.364 31.471 31.823 0.020 0.000 0.637 1037 V HN 0.177 nan 8.190 nan 0.000 0.444 1038 I N -0.084 120.502 120.570 0.027 0.000 2.361 1038 I HA -0.221 3.948 4.170 -0.000 0.000 0.251 1038 I C 2.178 178.315 176.117 0.032 0.000 1.133 1038 I CA 1.334 62.652 61.300 0.029 0.000 1.413 1038 I CB -0.344 37.671 38.000 0.025 0.000 1.073 1038 I HN 0.340 nan 8.210 nan 0.000 0.424 1039 D N 0.324 120.745 120.400 0.036 0.000 2.104 1039 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 1039 D C 2.220 178.536 176.300 0.025 0.000 0.994 1039 D CA 1.079 55.099 54.000 0.033 0.000 0.830 1039 D CB -0.188 40.636 40.800 0.039 0.000 0.959 1039 D HN 0.246 nan 8.370 nan 0.000 0.452 1040 Q N -0.139 119.676 119.800 0.025 0.000 2.226 1040 Q HA -0.011 4.329 4.340 -0.000 0.000 0.204 1040 Q C 2.016 178.029 176.000 0.022 0.000 0.975 1040 Q CA 0.979 56.794 55.803 0.021 0.000 0.866 1040 Q CB -0.211 28.539 28.738 0.020 0.000 0.915 1040 Q HN 0.267 nan 8.270 nan 0.000 0.440 1041 A N 0.689 123.526 122.820 0.029 0.000 2.016 1041 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 1041 A C 2.072 179.674 177.584 0.030 0.000 1.162 1041 A CA 0.684 52.742 52.037 0.034 0.000 0.662 1041 A CB -0.159 18.871 19.000 0.050 0.000 0.812 1041 A HN 0.226 nan 8.150 nan 0.000 0.450 1042 R N -0.394 120.122 120.500 0.026 0.000 2.093 1042 R HA 0.130 4.470 4.340 -0.000 0.000 0.224 1042 R C 1.880 178.189 176.300 0.014 0.000 1.101 1042 R CA 0.946 57.059 56.100 0.020 0.000 0.979 1042 R CB -0.455 29.855 30.300 0.016 0.000 0.877 1042 R HN 0.427 nan 8.270 nan 0.000 0.441 1043 L N 1.114 122.345 121.223 0.013 0.000 2.042 1043 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 1043 L C 2.358 179.233 176.870 0.009 0.000 1.076 1043 L CA 1.609 56.454 54.840 0.008 0.000 0.749 1043 L CB -0.432 41.632 42.059 0.008 0.000 0.893 1043 L HN 0.198 nan 8.230 nan 0.000 0.432 1044 K N -0.744 119.663 120.400 0.012 0.000 2.057 1044 K HA -0.154 4.165 4.320 -0.000 0.000 0.207 1044 K C 2.152 178.758 176.600 0.010 0.000 1.049 1044 K CA 1.228 57.521 56.287 0.010 0.000 0.931 1044 K CB -0.035 32.472 32.500 0.011 0.000 0.714 1044 K HN 0.212 nan 8.250 nan 0.000 0.440 1045 M N 0.307 119.915 119.600 0.014 0.000 2.349 1045 M HA -0.033 4.447 4.480 -0.000 0.000 0.266 1045 M C 1.766 178.072 176.300 0.009 0.000 1.076 1045 M CA 1.258 56.566 55.300 0.014 0.000 1.126 1045 M CB -0.132 32.480 32.600 0.020 0.000 1.392 1045 M HN 0.112 nan 8.290 nan 0.000 0.440 1046 L N -0.671 120.556 121.223 0.007 0.000 2.558 1046 L HA 0.191 4.531 4.340 -0.000 0.000 0.225 1046 L C 0.921 177.792 176.870 0.002 0.000 1.128 1046 L CA 0.135 54.978 54.840 0.004 0.000 0.868 1046 L CB -0.460 41.600 42.059 0.002 0.000 1.006 1046 L HN 0.492 nan 8.230 nan 0.000 0.454 1047 G N 1.148 109.950 108.800 0.003 0.000 2.470 1047 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.286 1047 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.286 1047 G C -0.173 174.728 174.900 0.001 0.000 1.115 1047 G CA -0.102 44.999 45.100 0.002 0.000 1.122 1047 G HN 0.364 nan 8.290 nan 0.000 0.522 1048 Q N -0.194 119.607 119.800 0.001 0.000 2.199 1048 Q HA 0.730 5.070 4.340 -0.000 0.000 0.232 1048 Q C 1.030 177.031 176.000 0.001 0.000 0.969 1048 Q CA 0.102 55.905 55.803 0.000 0.000 0.925 1048 Q CB 0.943 29.681 28.738 0.000 0.000 1.198 1048 Q HN 0.547 nan 8.270 nan 0.000 0.494 1049 T N 0.000 114.554 114.554 0.000 0.000 3.816 1049 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1049 T CA 0.000 62.100 62.100 0.000 0.000 1.349 1049 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 1049 T HN 0.000 nan 8.240 nan 0.000 0.658