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 1ow7_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 0.000 176.122 176.117 0.008 0.000 1.063 909 I CA 0.000 61.306 61.300 0.009 0.000 1.566 909 I CB 0.000 38.006 38.000 0.011 0.000 1.214 910 S N 7.324 123.029 115.700 0.007 0.000 2.646 910 S HA 0.747 5.217 4.470 -0.000 0.000 0.276 910 S C -2.431 172.176 174.600 0.011 0.000 1.222 910 S CA -0.958 57.247 58.200 0.009 0.000 1.014 910 S CB 1.039 64.244 63.200 0.007 0.000 0.991 910 S HN 0.590 nan 8.310 nan 0.000 0.533 911 P HA 0.486 nan 4.420 nan 0.000 0.281 911 P C -2.872 174.442 177.300 0.023 0.000 1.264 911 P CA -1.679 61.431 63.100 0.017 0.000 0.824 911 P CB -0.907 30.802 31.700 0.016 0.000 1.092 912 P HA 0.121 nan 4.420 nan 0.000 0.266 912 P C -2.213 175.120 177.300 0.055 0.000 1.186 912 P CA -0.326 62.798 63.100 0.040 0.000 0.767 912 P CB -1.354 30.368 31.700 0.038 0.000 0.820 913 P HA -0.076 nan 4.420 nan 0.000 0.264 913 P C 0.087 177.431 177.300 0.073 0.000 1.173 913 P CA 0.377 63.550 63.100 0.121 0.000 0.761 913 P CB 0.117 31.988 31.700 0.285 0.000 0.794 914 T N 1.657 116.241 114.554 0.051 0.000 2.940 914 T HA 0.235 4.585 4.350 -0.000 0.000 0.309 914 T C 1.391 176.091 174.700 -0.000 0.000 1.056 914 T CA 0.268 62.381 62.100 0.022 0.000 1.137 914 T CB 0.121 68.998 68.868 0.016 0.000 0.976 914 T HN 0.382 nan 8.240 nan 0.000 0.547 915 A N 4.634 127.451 122.820 -0.006 0.000 2.016 915 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 915 A C 1.830 179.398 177.584 -0.028 0.000 1.162 915 A CA 0.477 52.501 52.037 -0.022 0.000 0.662 915 A CB -0.195 18.797 19.000 -0.013 0.000 0.812 915 A HN 0.896 nan 8.150 nan 0.000 0.450 916 N N 0.365 119.055 118.700 -0.018 0.000 2.535 916 N HA 0.090 4.830 4.740 -0.000 0.000 0.203 916 N C -0.537 174.959 175.510 -0.023 0.000 1.301 916 N CA 0.618 53.658 53.050 -0.017 0.000 0.859 916 N CB -0.115 38.367 38.487 -0.008 0.000 1.055 916 N HN 0.431 nan 8.380 nan 0.000 0.457 917 L N -0.001 121.200 121.223 -0.038 0.000 2.436 917 L HA 0.250 4.590 4.340 -0.000 0.000 0.268 917 L C -0.410 176.414 176.870 -0.078 0.000 0.974 917 L CA -0.947 53.865 54.840 -0.046 0.000 0.826 917 L CB 2.600 44.636 42.059 -0.038 0.000 1.291 917 L HN -0.149 nan 8.230 nan 0.000 0.406 918 D N 3.116 123.475 120.400 -0.069 0.000 2.317 918 D HA 0.105 4.745 4.640 -0.000 0.000 0.252 918 D C 0.454 176.685 176.300 -0.115 0.000 1.174 918 D CA -0.234 53.715 54.000 -0.085 0.000 0.866 918 D CB 1.192 41.958 40.800 -0.056 0.000 1.127 918 D HN 0.354 nan 8.370 nan 0.000 0.467 919 R N 2.685 123.077 120.500 -0.179 0.000 2.356 919 R HA 0.085 4.425 4.340 -0.000 0.000 0.234 919 R C 1.534 177.755 176.300 -0.132 0.000 0.929 919 R CA -0.099 55.858 56.100 -0.239 0.000 1.084 919 R CB -0.275 29.717 30.300 -0.513 0.000 1.105 919 R HN 0.325 nan 8.270 nan 0.000 0.515 920 S N 1.663 117.312 115.700 -0.085 0.000 2.382 920 S HA -0.042 4.428 4.470 -0.000 0.000 0.228 920 S C 1.065 175.648 174.600 -0.027 0.000 1.027 920 S CA 1.102 59.273 58.200 -0.048 0.000 0.991 920 S CB 0.032 63.210 63.200 -0.037 0.000 0.823 920 S HN 0.397 nan 8.310 nan 0.000 0.469 921 N N 1.035 119.719 118.700 -0.026 0.000 2.291 921 N HA 0.113 4.853 4.740 -0.000 0.000 0.244 921 N C -1.095 174.415 175.510 -0.000 0.000 1.216 921 N CA 0.011 53.055 53.050 -0.009 0.000 0.879 921 N CB 0.521 39.003 38.487 -0.009 0.000 1.167 921 N HN 0.178 nan 8.380 nan 0.000 0.515 922 D N 1.475 121.875 120.400 0.001 0.000 2.453 922 D HA 0.104 4.744 4.640 -0.000 0.000 0.223 922 D C 1.073 177.416 176.300 0.071 0.000 1.183 922 D CA -0.072 53.947 54.000 0.032 0.000 0.933 922 D CB 0.647 41.463 40.800 0.026 0.000 1.038 922 D HN -0.175 nan 8.370 nan 0.000 0.513 923 K N 1.954 122.382 120.400 0.048 0.000 2.283 923 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 923 K C 1.640 178.271 176.600 0.052 0.000 1.048 923 K CA 0.431 56.745 56.287 0.045 0.000 0.948 923 K CB 0.249 32.763 32.500 0.023 0.000 0.742 923 K HN 0.302 nan 8.250 nan 0.000 0.458 924 V N 0.234 120.183 119.914 0.059 0.000 2.358 924 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 924 V C 2.046 178.177 176.094 0.062 0.000 1.047 924 V CA 1.489 63.816 62.300 0.046 0.000 1.035 924 V CB -0.578 31.270 31.823 0.041 0.000 0.658 924 V HN 0.225 nan 8.190 nan 0.000 0.452 925 Y N 0.871 121.163 120.300 -0.013 0.000 2.224 925 Y HA -0.244 4.306 4.550 -0.000 0.000 0.289 925 Y C 2.668 178.562 175.900 -0.011 0.000 1.146 925 Y CA 2.266 60.358 58.100 -0.012 0.000 1.182 925 Y CB 0.057 38.511 38.460 -0.010 0.000 0.983 925 Y HN 0.379 nan 8.280 nan 0.000 0.524 926 E N -0.409 119.882 120.200 0.153 0.000 2.046 926 E HA -0.209 4.141 4.350 -0.000 0.000 0.190 926 E C 1.750 178.357 176.600 0.011 0.000 0.982 926 E CA 1.327 57.777 56.400 0.082 0.000 0.800 926 E CB -0.130 29.615 29.700 0.075 0.000 0.756 926 E HN 0.412 nan 8.360 nan 0.000 0.449 927 N N 0.263 118.966 118.700 0.005 0.000 2.244 927 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 927 N C 1.788 177.272 175.510 -0.045 0.000 1.016 927 N CA 0.815 53.855 53.050 -0.015 0.000 0.866 927 N CB -0.198 38.283 38.487 -0.009 0.000 0.980 927 N HN 0.053 nan 8.380 nan 0.000 0.430 928 V N 0.743 120.612 119.914 -0.076 0.000 2.270 928 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 928 V C 2.115 178.132 176.094 -0.128 0.000 1.043 928 V CA 1.746 63.978 62.300 -0.115 0.000 1.014 928 V CB -0.887 30.833 31.823 -0.173 0.000 0.645 928 V HN 0.321 nan 8.190 nan 0.000 0.447 929 T N 0.205 114.665 114.554 -0.157 0.000 2.737 929 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 929 T C 1.807 176.467 174.700 -0.067 0.000 1.040 929 T CA 1.641 63.667 62.100 -0.125 0.000 1.142 929 T CB -0.644 68.166 68.868 -0.096 0.000 0.861 929 T HN 0.648 nan 8.240 nan 0.000 0.456 930 G N 1.142 109.914 108.800 -0.047 0.000 2.421 930 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 930 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 930 G C 1.498 176.378 174.900 -0.033 0.000 1.171 930 G CA 0.741 45.824 45.100 -0.029 0.000 0.775 930 G HN 0.412 nan 8.290 nan 0.000 0.543 931 L N 0.871 122.069 121.223 -0.042 0.000 1.994 931 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 931 L C 2.983 179.824 176.870 -0.049 0.000 1.071 931 L CA 1.453 56.268 54.840 -0.042 0.000 0.745 931 L CB -0.719 41.312 42.059 -0.047 0.000 0.892 931 L HN 0.088 nan 8.230 nan 0.000 0.431 932 V N -0.195 119.678 119.914 -0.068 0.000 2.282 932 V HA -0.383 3.737 4.120 -0.000 0.000 0.249 932 V C 2.686 178.749 176.094 -0.052 0.000 1.057 932 V CA 2.309 64.564 62.300 -0.075 0.000 1.032 932 V CB -0.675 31.091 31.823 -0.095 0.000 0.645 932 V HN 0.468 nan 8.190 nan 0.000 0.447 933 K N -0.254 120.121 120.400 -0.042 0.000 2.032 933 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 933 K C 2.226 178.817 176.600 -0.015 0.000 1.048 933 K CA 1.576 57.848 56.287 -0.025 0.000 0.927 933 K CB -0.466 32.022 32.500 -0.020 0.000 0.712 933 K HN 0.481 nan 8.250 nan 0.000 0.441 934 A N 0.264 123.075 122.820 -0.015 0.000 2.019 934 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 934 A C 2.212 179.794 177.584 -0.003 0.000 1.164 934 A CA 1.346 53.380 52.037 -0.006 0.000 0.644 934 A CB -0.466 18.531 19.000 -0.006 0.000 0.805 934 A HN 0.145 nan 8.150 nan 0.000 0.449 935 V N 0.114 120.021 119.914 -0.012 0.000 2.358 935 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 935 V C 2.336 178.431 176.094 0.001 0.000 1.047 935 V CA 1.918 64.212 62.300 -0.009 0.000 1.035 935 V CB -0.449 31.358 31.823 -0.027 0.000 0.658 935 V HN 0.604 nan 8.190 nan 0.000 0.452 936 I N -0.011 120.557 120.570 -0.003 0.000 2.493 936 I HA -0.165 4.005 4.170 -0.000 0.000 0.254 936 I C 2.486 178.611 176.117 0.013 0.000 1.160 936 I CA 1.110 62.413 61.300 0.006 0.000 1.445 936 I CB -0.268 37.732 38.000 -0.001 0.000 1.086 936 I HN 0.336 nan 8.210 nan 0.000 0.433 937 E N 1.424 121.630 120.200 0.011 0.000 2.107 937 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 937 E C 2.114 178.730 176.600 0.026 0.000 0.982 937 E CA 1.356 57.766 56.400 0.017 0.000 0.809 937 E CB -0.170 29.539 29.700 0.014 0.000 0.756 937 E HN 0.493 nan 8.360 nan 0.000 0.459 938 M N -0.409 119.207 119.600 0.027 0.000 2.248 938 M HA -0.079 4.401 4.480 -0.000 0.000 0.265 938 M C 2.152 178.472 176.300 0.034 0.000 1.079 938 M CA 1.803 57.125 55.300 0.037 0.000 1.150 938 M CB -0.191 32.428 32.600 0.031 0.000 1.366 938 M HN 0.137 nan 8.290 nan 0.000 0.433 939 S N -0.682 115.035 115.700 0.028 0.000 2.383 939 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 939 S C 1.979 176.597 174.600 0.031 0.000 1.030 939 S CA 1.894 60.113 58.200 0.032 0.000 1.002 939 S CB -0.667 62.557 63.200 0.040 0.000 0.829 939 S HN 0.627 nan 8.310 nan 0.000 0.467 940 S N -0.269 115.449 115.700 0.029 0.000 2.535 940 S HA 0.283 4.753 4.470 -0.000 0.000 0.214 940 S C 1.479 176.096 174.600 0.029 0.000 0.980 940 S CA -0.245 57.971 58.200 0.026 0.000 0.907 940 S CB -0.188 63.026 63.200 0.022 0.000 0.790 940 S HN 0.426 nan 8.310 nan 0.000 0.510 941 K N 1.650 122.071 120.400 0.036 0.000 2.530 941 K HA 0.258 4.578 4.320 -0.000 0.000 0.218 941 K C 1.756 178.391 176.600 0.058 0.000 1.064 941 K CA 0.552 56.865 56.287 0.042 0.000 1.084 941 K CB -1.273 31.254 32.500 0.044 0.000 1.392 941 K HN 0.291 nan 8.250 nan 0.000 0.465 942 I N 1.864 122.484 120.570 0.084 0.000 2.811 942 I HA -0.552 3.617 4.170 -0.000 0.000 0.229 942 I C 2.216 178.414 176.117 0.136 0.000 0.854 942 I CA 1.910 63.292 61.300 0.136 0.000 1.230 942 I CB -0.149 37.926 38.000 0.125 0.000 0.953 942 I HN 0.468 nan 8.210 nan 0.000 0.389 943 Q N -0.093 119.758 119.800 0.084 0.000 2.045 943 Q HA -0.261 4.079 4.340 -0.000 0.000 0.215 943 Q C -0.153 175.898 176.000 0.085 0.000 1.026 943 Q CA 3.155 59.002 55.803 0.073 0.000 0.885 943 Q CB -1.756 27.009 28.738 0.044 0.000 0.984 943 Q HN 0.507 nan 8.270 nan 0.000 0.414 944 P HA -0.115 nan 4.420 nan 0.000 0.205 944 P C -0.368 176.966 177.300 0.056 0.000 1.193 944 P CA 1.546 64.677 63.100 0.051 0.000 0.929 944 P CB -0.422 31.299 31.700 0.035 0.000 0.772 945 A N 0.584 123.431 122.820 0.045 0.000 2.630 945 A HA -0.013 4.307 4.320 -0.000 0.000 0.231 945 A C -1.756 175.786 177.584 -0.070 0.000 1.023 945 A CA 0.093 52.128 52.037 -0.004 0.000 0.773 945 A CB -1.401 17.599 19.000 -0.000 0.000 0.923 945 A HN 0.186 nan 8.150 nan 0.000 0.497 946 P HA 0.336 nan 4.420 nan 0.000 0.310 946 P C -2.335 174.495 177.300 -0.783 0.000 1.309 946 P CA -1.502 61.410 63.100 -0.314 0.000 0.769 946 P CB 0.109 31.712 31.700 -0.162 0.000 1.327 947 P HA -0.010 nan 4.420 nan 0.000 0.228 947 P C 0.971 178.056 177.300 -0.358 0.000 1.151 947 P CA 1.344 64.039 63.100 -0.674 0.000 0.770 947 P CB -0.094 31.492 31.700 -0.190 0.000 0.786 948 E N -0.847 119.196 120.200 -0.261 0.000 2.502 948 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 948 E C 1.116 177.636 176.600 -0.134 0.000 1.062 948 E CA 0.499 56.813 56.400 -0.143 0.000 0.867 948 E CB 0.010 29.650 29.700 -0.099 0.000 0.888 948 E HN 0.393 nan 8.360 nan 0.000 0.510 949 E N -1.575 118.496 120.200 -0.215 0.000 2.505 949 E HA -0.016 4.333 4.350 -0.000 0.000 0.212 949 E C 0.816 177.397 176.600 -0.032 0.000 0.825 949 E CA 0.047 56.376 56.400 -0.120 0.000 1.333 949 E CB 0.293 29.930 29.700 -0.105 0.000 1.319 949 E HN 0.297 nan 8.360 nan 0.000 0.658 950 Y N -0.914 119.394 120.300 0.015 0.000 2.509 950 Y HA 0.225 4.775 4.550 -0.000 0.000 0.270 950 Y C 1.902 177.810 175.900 0.014 0.000 1.103 950 Y CA -0.279 57.830 58.100 0.016 0.000 1.278 950 Y CB -0.824 37.649 38.460 0.022 0.000 1.087 950 Y HN -0.236 nan 8.280 nan 0.000 0.542 951 V N 2.227 122.332 119.914 0.319 0.000 2.453 951 V HA -0.197 3.923 4.120 -0.000 0.000 0.252 951 V C -0.573 175.589 176.094 0.114 0.000 1.068 951 V CA 2.336 64.765 62.300 0.214 0.000 1.070 951 V CB -1.461 30.434 31.823 0.120 0.000 0.664 951 V HN 0.330 nan 8.190 nan 0.000 0.461 952 P HA 0.039 nan 4.420 nan 0.000 0.220 952 P C 1.895 179.229 177.300 0.058 0.000 1.154 952 P CA 0.741 63.872 63.100 0.052 0.000 0.837 952 P CB -0.083 31.635 31.700 0.030 0.000 0.815 953 M N -0.858 118.789 119.600 0.079 0.000 2.426 953 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 953 M C 1.442 177.778 176.300 0.060 0.000 1.068 953 M CA 1.406 56.750 55.300 0.074 0.000 1.066 953 M CB -0.294 32.370 32.600 0.107 0.000 1.399 953 M HN -0.167 nan 8.290 nan 0.000 0.449 954 V N -0.869 119.085 119.914 0.067 0.000 2.492 954 V HA -0.157 3.963 4.120 -0.000 0.000 0.241 954 V C 2.030 178.142 176.094 0.030 0.000 1.041 954 V CA 1.329 63.654 62.300 0.040 0.000 1.057 954 V CB -0.159 31.688 31.823 0.040 0.000 0.711 954 V HN 0.326 nan 8.190 nan 0.000 0.468 955 K N 0.663 121.084 120.400 0.036 0.000 2.228 955 K HA -0.229 4.090 4.320 -0.000 0.000 0.205 955 K C 1.906 178.516 176.600 0.017 0.000 1.045 955 K CA 1.765 58.067 56.287 0.024 0.000 0.931 955 K CB -0.246 32.269 32.500 0.026 0.000 0.727 955 K HN 0.503 nan 8.250 nan 0.000 0.458 956 E N -0.348 119.864 120.200 0.020 0.000 2.006 956 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 956 E C 1.936 178.541 176.600 0.008 0.000 0.993 956 E CA 1.541 57.950 56.400 0.014 0.000 0.808 956 E CB -0.284 29.426 29.700 0.017 0.000 0.764 956 E HN 0.104 nan 8.360 nan 0.000 0.449 957 V N 1.047 120.965 119.914 0.008 0.000 2.546 957 V HA -0.247 3.873 4.120 -0.000 0.000 0.254 957 V C 2.250 178.342 176.094 -0.003 0.000 1.076 957 V CA 1.989 64.289 62.300 -0.000 0.000 1.087 957 V CB -0.834 30.989 31.823 -0.001 0.000 0.674 957 V HN 0.396 nan 8.190 nan 0.000 0.470 958 G N -0.934 107.867 108.800 0.002 0.000 2.430 958 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.216 958 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.216 958 G C 1.514 176.413 174.900 -0.001 0.000 1.146 958 G CA 0.464 45.564 45.100 0.000 0.000 0.793 958 G HN 0.491 nan 8.290 nan 0.000 0.537 959 L N 0.533 121.757 121.223 0.001 0.000 2.131 959 L HA 0.136 4.476 4.340 -0.000 0.000 0.206 959 L C 3.229 180.097 176.870 -0.003 0.000 1.087 959 L CA 0.825 55.665 54.840 0.000 0.000 0.767 959 L CB -0.174 41.886 42.059 0.003 0.000 0.917 959 L HN 0.255 nan 8.230 nan 0.000 0.441 960 A N -0.295 122.522 122.820 -0.005 0.000 2.066 960 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 960 A C 2.140 179.716 177.584 -0.013 0.000 1.157 960 A CA 1.205 53.237 52.037 -0.009 0.000 0.670 960 A CB -0.351 18.643 19.000 -0.011 0.000 0.804 960 A HN 0.343 nan 8.150 nan 0.000 0.453 961 L N -0.819 120.396 121.223 -0.013 0.000 2.249 961 L HA 0.157 4.497 4.340 -0.000 0.000 0.207 961 L C 2.259 179.122 176.870 -0.012 0.000 1.090 961 L CA 1.565 56.395 54.840 -0.015 0.000 0.802 961 L CB -0.436 41.614 42.059 -0.015 0.000 0.947 961 L HN 0.395 nan 8.230 nan 0.000 0.453 962 R N -0.899 119.596 120.500 -0.009 0.000 2.083 962 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 962 R C 1.930 178.225 176.300 -0.008 0.000 1.137 962 R CA 2.165 58.261 56.100 -0.007 0.000 0.951 962 R CB -0.467 29.830 30.300 -0.004 0.000 0.851 962 R HN 0.393 nan 8.270 nan 0.000 0.434 963 T N 1.857 116.407 114.554 -0.007 0.000 2.674 963 T HA -0.169 4.181 4.350 -0.000 0.000 0.265 963 T C 1.672 176.367 174.700 -0.009 0.000 1.039 963 T CA 1.379 63.475 62.100 -0.007 0.000 1.150 963 T CB -0.308 68.556 68.868 -0.005 0.000 0.864 963 T HN 0.185 nan 8.240 nan 0.000 0.427 964 L N 1.000 122.216 121.223 -0.013 0.000 2.042 964 L HA 0.020 4.360 4.340 -0.000 0.000 0.210 964 L C 2.136 178.996 176.870 -0.017 0.000 1.076 964 L CA 1.602 56.432 54.840 -0.017 0.000 0.749 964 L CB -0.828 41.216 42.059 -0.024 0.000 0.893 964 L HN 0.260 nan 8.230 nan 0.000 0.432 965 L N -0.690 120.523 121.223 -0.016 0.000 2.056 965 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 965 L C 2.695 179.556 176.870 -0.015 0.000 1.078 965 L CA 1.106 55.936 54.840 -0.016 0.000 0.749 965 L CB -0.969 41.082 42.059 -0.014 0.000 0.901 965 L HN 0.389 nan 8.230 nan 0.000 0.433 966 A N -0.271 122.542 122.820 -0.012 0.000 1.883 966 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 966 A C 2.371 179.948 177.584 -0.012 0.000 1.186 966 A CA 2.494 54.525 52.037 -0.010 0.000 0.624 966 A CB -0.974 18.022 19.000 -0.007 0.000 0.822 966 A HN 0.382 nan 8.150 nan 0.000 0.444 967 T N -0.322 114.225 114.554 -0.011 0.000 2.777 967 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 967 T C 1.845 176.535 174.700 -0.017 0.000 1.040 967 T CA 1.509 63.604 62.100 -0.010 0.000 1.141 967 T CB -0.387 68.478 68.868 -0.004 0.000 0.868 967 T HN 0.170 nan 8.240 nan 0.000 0.444 968 V N 2.160 122.061 119.914 -0.022 0.000 2.490 968 V HA -0.149 3.971 4.120 -0.000 0.000 0.250 968 V C 2.235 178.301 176.094 -0.046 0.000 1.061 968 V CA 1.491 63.771 62.300 -0.034 0.000 1.064 968 V CB -0.577 31.226 31.823 -0.034 0.000 0.670 968 V HN 0.421 nan 8.190 nan 0.000 0.461 969 D N 0.270 120.649 120.400 -0.035 0.000 2.144 969 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 969 D C 2.140 178.418 176.300 -0.036 0.000 0.984 969 D CA 1.178 55.157 54.000 -0.036 0.000 0.834 969 D CB -0.108 40.679 40.800 -0.021 0.000 0.955 969 D HN 0.580 nan 8.370 nan 0.000 0.465 970 E N -0.415 119.769 120.200 -0.027 0.000 2.371 970 E HA -0.010 4.340 4.350 -0.000 0.000 0.194 970 E C 1.432 178.015 176.600 -0.028 0.000 1.012 970 E CA 0.601 56.988 56.400 -0.021 0.000 0.860 970 E CB 0.222 29.915 29.700 -0.012 0.000 0.811 970 E HN 0.145 nan 8.360 nan 0.000 0.502 971 T N 0.685 115.214 114.554 -0.042 0.000 3.044 971 T HA 0.079 4.429 4.350 -0.000 0.000 0.255 971 T C 1.916 176.562 174.700 -0.091 0.000 1.073 971 T CA 0.119 62.190 62.100 -0.047 0.000 1.125 971 T CB 0.082 68.928 68.868 -0.035 0.000 0.908 971 T HN 0.058 nan 8.240 nan 0.000 0.480 972 I N 1.802 122.280 120.570 -0.153 0.000 2.208 972 I HA -0.112 4.058 4.170 -0.000 0.000 0.245 972 I C -0.816 175.084 176.117 -0.363 0.000 1.097 972 I CA 1.216 62.304 61.300 -0.352 0.000 1.363 972 I CB -1.536 36.214 38.000 -0.417 0.000 1.051 972 I HN 0.141 nan 8.210 nan 0.000 0.413 973 P HA -0.262 nan 4.420 nan 0.000 0.219 973 P C 1.936 179.298 177.300 0.104 0.000 1.161 973 P CA 1.527 64.658 63.100 0.051 0.000 0.909 973 P CB -0.089 31.627 31.700 0.027 0.000 0.793 974 L N -1.935 119.311 121.223 0.038 0.000 2.131 974 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 974 L C 0.926 177.847 176.870 0.084 0.000 1.092 974 L CA 1.404 56.274 54.840 0.050 0.000 0.759 974 L CB -1.107 40.963 42.059 0.018 0.000 0.903 974 L HN -0.177 nan 8.230 nan 0.000 0.435 975 L N -0.205 121.079 121.223 0.102 0.000 2.468 975 L HA 0.331 4.671 4.340 -0.000 0.000 0.254 975 L C -1.830 175.191 176.870 0.252 0.000 1.171 975 L CA -2.106 52.815 54.840 0.136 0.000 0.809 975 L CB -0.756 41.344 42.059 0.068 0.000 1.155 975 L HN -0.147 nan 8.230 nan 0.000 0.473 976 P HA -0.115 nan 4.420 nan 0.000 0.266 976 P C -0.092 177.211 177.300 0.005 0.000 1.186 976 P CA 0.395 63.537 63.100 0.070 0.000 0.767 976 P CB 0.621 32.350 31.700 0.047 0.000 0.820 977 A N 2.992 125.710 122.820 -0.170 0.000 1.877 977 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 977 A C 2.271 179.687 177.584 -0.279 0.000 1.186 977 A CA 2.285 54.052 52.037 -0.450 0.000 0.620 977 A CB -1.791 17.047 19.000 -0.270 0.000 0.822 977 A HN 0.620 nan 8.150 nan 0.000 0.443 978 S N 0.164 115.803 115.700 -0.103 0.000 2.387 978 S HA -0.232 4.238 4.470 -0.000 0.000 0.230 978 S C 1.834 176.443 174.600 0.015 0.000 1.035 978 S CA 2.292 60.470 58.200 -0.037 0.000 1.014 978 S CB -1.578 61.613 63.200 -0.016 0.000 0.836 978 S HN 0.921 nan 8.310 nan 0.000 0.466 979 T N -1.521 113.074 114.554 0.068 0.000 3.148 979 T HA 0.129 4.479 4.350 -0.000 0.000 0.253 979 T C 1.334 176.149 174.700 0.191 0.000 1.134 979 T CA 0.528 62.696 62.100 0.114 0.000 1.051 979 T CB -0.923 68.009 68.868 0.107 0.000 0.959 979 T HN 0.714 nan 8.240 nan 0.000 0.525 980 H N 0.048 119.120 119.070 0.003 0.000 2.491 980 H HA 0.104 4.660 4.556 -0.000 0.000 0.290 980 H C 2.539 177.868 175.328 0.002 0.000 1.050 980 H CA 0.687 56.737 56.048 0.003 0.000 1.309 980 H CB 0.203 29.967 29.762 0.003 0.000 1.392 980 H HN 0.224 nan 8.280 nan 0.000 0.554 981 R N 1.476 122.053 120.500 0.128 0.000 2.062 981 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 981 R C 2.131 178.457 176.300 0.044 0.000 1.128 981 R CA 1.339 57.480 56.100 0.068 0.000 0.960 981 R CB -0.179 30.147 30.300 0.043 0.000 0.855 981 R HN 0.286 nan 8.270 nan 0.000 0.432 982 E N -0.275 119.949 120.200 0.041 0.000 2.110 982 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 982 E C 1.768 178.379 176.600 0.018 0.000 0.988 982 E CA 1.446 57.861 56.400 0.025 0.000 0.804 982 E CB -0.055 29.660 29.700 0.024 0.000 0.745 982 E HN 0.391 nan 8.360 nan 0.000 0.458 983 I N 0.233 120.815 120.570 0.020 0.000 2.439 983 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 983 I C 2.134 178.247 176.117 -0.006 0.000 1.139 983 I CA 0.843 62.142 61.300 -0.001 0.000 1.438 983 I CB -0.096 37.890 38.000 -0.024 0.000 1.085 983 I HN 0.061 nan 8.210 nan 0.000 0.427 984 E N 0.314 120.518 120.200 0.008 0.000 2.112 984 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 984 E C 2.106 178.710 176.600 0.005 0.000 0.979 984 E CA 0.995 57.399 56.400 0.006 0.000 0.814 984 E CB 0.074 29.787 29.700 0.022 0.000 0.762 984 E HN 0.202 nan 8.360 nan 0.000 0.460 985 M N 0.186 119.791 119.600 0.010 0.000 2.086 985 M HA -0.073 4.407 4.480 -0.000 0.000 0.261 985 M C 2.074 178.374 176.300 0.001 0.000 1.067 985 M CA 1.480 56.784 55.300 0.007 0.000 1.116 985 M CB -0.492 32.113 32.600 0.010 0.000 1.348 985 M HN 0.155 nan 8.290 nan 0.000 0.407 986 A N -0.836 121.984 122.820 -0.001 0.000 1.940 986 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 986 A C 2.082 179.660 177.584 -0.010 0.000 1.176 986 A CA 1.833 53.867 52.037 -0.006 0.000 0.631 986 A CB -0.724 18.272 19.000 -0.007 0.000 0.814 986 A HN 0.652 nan 8.150 nan 0.000 0.446 987 Q N -1.027 118.767 119.800 -0.010 0.000 2.079 987 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 987 Q C 2.163 178.158 176.000 -0.009 0.000 0.974 987 Q CA 1.532 57.328 55.803 -0.012 0.000 0.840 987 Q CB -0.155 28.575 28.738 -0.014 0.000 0.898 987 Q HN 0.531 nan 8.270 nan 0.000 0.430 988 K N 1.228 121.625 120.400 -0.005 0.000 2.097 988 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 988 K C 1.756 178.353 176.600 -0.004 0.000 1.049 988 K CA 0.796 57.081 56.287 -0.004 0.000 0.933 988 K CB -0.474 32.026 32.500 -0.000 0.000 0.717 988 K HN 0.115 nan 8.250 nan 0.000 0.442 989 L N 0.676 121.896 121.223 -0.005 0.000 2.042 989 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 989 L C 1.946 178.812 176.870 -0.008 0.000 1.076 989 L CA 1.649 56.486 54.840 -0.005 0.000 0.749 989 L CB -0.517 41.538 42.059 -0.005 0.000 0.893 989 L HN 0.270 nan 8.230 nan 0.000 0.432 990 L N -0.655 120.562 121.223 -0.011 0.000 2.083 990 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 990 L C 2.417 179.280 176.870 -0.012 0.000 1.083 990 L CA 1.028 55.859 54.840 -0.015 0.000 0.752 990 L CB -0.775 41.273 42.059 -0.019 0.000 0.899 990 L HN 0.389 nan 8.230 nan 0.000 0.433 991 N N -0.024 118.671 118.700 -0.010 0.000 2.043 991 N HA -0.187 4.553 4.740 -0.000 0.000 0.193 991 N C 2.106 177.612 175.510 -0.007 0.000 1.037 991 N CA 2.017 55.062 53.050 -0.008 0.000 0.851 991 N CB -0.255 38.228 38.487 -0.006 0.000 1.027 991 N HN 0.384 nan 8.380 nan 0.000 0.422 992 S N 0.546 116.243 115.700 -0.006 0.000 2.399 992 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 992 S C 1.339 175.936 174.600 -0.005 0.000 1.022 992 S CA 1.033 59.230 58.200 -0.005 0.000 0.983 992 S CB -0.170 63.028 63.200 -0.003 0.000 0.803 992 S HN 0.121 nan 8.310 nan 0.000 0.480 993 D N 1.411 121.808 120.400 -0.006 0.000 2.178 993 D HA 0.010 4.650 4.640 -0.000 0.000 0.201 993 D C 1.767 178.063 176.300 -0.007 0.000 0.980 993 D CA 0.688 54.685 54.000 -0.005 0.000 0.842 993 D CB -0.433 40.363 40.800 -0.007 0.000 0.948 993 D HN 0.383 nan 8.370 nan 0.000 0.472 994 L N 0.409 121.627 121.223 -0.009 0.000 2.109 994 L HA 0.116 4.456 4.340 -0.000 0.000 0.207 994 L C 2.143 179.007 176.870 -0.010 0.000 1.086 994 L CA 1.523 56.357 54.840 -0.009 0.000 0.760 994 L CB -0.680 41.374 42.059 -0.009 0.000 0.910 994 L HN 0.040 nan 8.230 nan 0.000 0.437 995 G N -1.149 107.646 108.800 -0.009 0.000 2.418 995 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 995 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 995 G C 1.471 176.363 174.900 -0.013 0.000 1.158 995 G CA 0.799 45.893 45.100 -0.010 0.000 0.771 995 G HN 0.496 nan 8.290 nan 0.000 0.545 996 E N -0.302 119.891 120.200 -0.011 0.000 2.023 996 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 996 E C 2.425 179.015 176.600 -0.016 0.000 1.003 996 E CA 1.153 57.547 56.400 -0.011 0.000 0.809 996 E CB -0.246 29.452 29.700 -0.003 0.000 0.755 996 E HN 0.284 nan 8.360 nan 0.000 0.449 997 L N 1.011 122.225 121.223 -0.015 0.000 2.043 997 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 997 L C 2.086 178.936 176.870 -0.033 0.000 1.075 997 L CA 1.696 56.523 54.840 -0.022 0.000 0.752 997 L CB -0.335 41.714 42.059 -0.016 0.000 0.891 997 L HN 0.253 nan 8.230 nan 0.000 0.432 998 I N -0.448 120.107 120.570 -0.026 0.000 2.353 998 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 998 I C 1.980 178.074 176.117 -0.038 0.000 1.119 998 I CA 0.827 62.111 61.300 -0.026 0.000 1.417 998 I CB -0.482 37.509 38.000 -0.015 0.000 1.078 998 I HN 0.350 nan 8.210 nan 0.000 0.421 999 N N 0.847 119.522 118.700 -0.042 0.000 2.188 999 N HA -0.134 4.606 4.740 -0.000 0.000 0.184 999 N C 1.699 177.149 175.510 -0.100 0.000 1.018 999 N CA 1.015 54.027 53.050 -0.062 0.000 0.858 999 N CB -0.162 38.293 38.487 -0.052 0.000 0.989 999 N HN 0.201 nan 8.380 nan 0.000 0.426 1000 K N 0.704 121.057 120.400 -0.079 0.000 2.288 1000 K HA 0.047 4.367 4.320 -0.000 0.000 0.201 1000 K C 1.866 178.403 176.600 -0.105 0.000 1.048 1000 K CA 0.281 56.518 56.287 -0.083 0.000 0.956 1000 K CB -0.230 32.258 32.500 -0.020 0.000 0.746 1000 K HN 0.330 nan 8.250 nan 0.000 0.461 1001 M N 0.757 120.297 119.600 -0.100 0.000 2.102 1001 M HA -0.119 4.361 4.480 -0.000 0.000 0.259 1001 M C 1.745 178.015 176.300 -0.050 0.000 1.083 1001 M CA 1.555 56.785 55.300 -0.117 0.000 1.141 1001 M CB -0.058 32.495 32.600 -0.080 0.000 1.318 1001 M HN -0.104 nan 8.290 nan 0.000 0.421 1002 K N 0.491 120.870 120.400 -0.035 0.000 2.144 1002 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 1002 K C 1.901 178.486 176.600 -0.025 0.000 1.047 1002 K CA 1.670 57.948 56.287 -0.015 0.000 0.927 1002 K CB -0.400 32.083 32.500 -0.028 0.000 0.716 1002 K HN 0.438 nan 8.250 nan 0.000 0.454 1003 L N -0.256 120.894 121.223 -0.121 0.000 2.023 1003 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 1003 L C 2.434 179.318 176.870 0.024 0.000 1.073 1003 L CA 0.995 55.701 54.840 -0.223 0.000 0.745 1003 L CB -0.469 41.055 42.059 -0.892 0.000 0.900 1003 L HN 0.157 nan 8.230 nan 0.000 0.435 1004 A N -0.949 121.899 122.820 0.047 0.000 2.186 1004 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 1004 A C 2.161 179.910 177.584 0.274 0.000 1.159 1004 A CA 1.331 53.507 52.037 0.232 0.000 0.680 1004 A CB -0.339 18.711 19.000 0.085 0.000 0.787 1004 A HN 0.512 nan 8.150 nan 0.000 0.467 1005 Q N -1.381 118.543 119.800 0.207 0.000 2.163 1005 Q HA -0.121 4.219 4.340 -0.000 0.000 0.198 1005 Q C 2.154 178.215 176.000 0.102 0.000 0.954 1005 Q CA 1.231 57.147 55.803 0.188 0.000 0.851 1005 Q CB -0.066 28.760 28.738 0.147 0.000 0.928 1005 Q HN 0.898 nan 8.270 nan 0.000 0.459 1006 Q N -0.302 119.546 119.800 0.079 0.000 2.436 1006 Q HA -0.111 4.229 4.340 -0.000 0.000 0.209 1006 Q C -0.377 175.418 176.000 -0.342 0.000 0.965 1006 Q CA 0.758 56.497 55.803 -0.107 0.000 0.910 1006 Q CB 0.386 29.070 28.738 -0.089 0.000 0.980 1006 Q HN 0.287 nan 8.270 nan 0.000 0.491 1007 Y N -0.057 120.299 120.300 0.095 0.000 2.495 1007 Y HA 0.309 4.859 4.550 -0.000 0.000 0.362 1007 Y C -0.824 175.148 175.900 0.119 0.000 0.956 1007 Y CA -0.898 57.275 58.100 0.123 0.000 1.127 1007 Y CB 0.880 39.464 38.460 0.207 0.000 1.173 1007 Y HN -0.195 nan 8.280 nan 0.000 0.639 1008 V N 1.456 121.452 119.914 0.137 0.000 2.607 1008 V HA 0.154 4.274 4.120 -0.000 0.000 0.289 1008 V C 0.551 176.697 176.094 0.086 0.000 1.053 1008 V CA -1.034 61.338 62.300 0.119 0.000 0.996 1008 V CB 1.069 32.935 31.823 0.073 0.000 0.995 1008 V HN 0.715 nan 8.190 nan 0.000 0.476 1009 M N 2.247 121.898 119.600 0.085 0.000 2.347 1009 M HA -0.150 4.330 4.480 -0.000 0.000 0.198 1009 M C -0.056 176.286 176.300 0.070 0.000 0.549 1009 M CA 0.827 56.163 55.300 0.061 0.000 0.481 1009 M CB -1.938 30.685 32.600 0.038 0.000 1.393 1009 M HN 0.937 nan 8.290 nan 0.000 0.905 1010 T N -2.512 112.097 114.554 0.093 0.000 2.812 1010 T HA 0.527 4.877 4.350 -0.000 0.000 0.294 1010 T C 0.870 175.612 174.700 0.069 0.000 1.159 1010 T CA -0.332 61.827 62.100 0.098 0.000 1.008 1010 T CB 1.632 70.605 68.868 0.175 0.000 1.289 1010 T HN 0.323 nan 8.240 nan 0.000 0.514 1011 S N 0.101 115.829 115.700 0.047 0.000 2.489 1011 S HA 0.078 4.548 4.470 -0.000 0.000 0.228 1011 S C 1.723 176.303 174.600 -0.033 0.000 0.995 1011 S CA 0.284 58.487 58.200 0.005 0.000 0.934 1011 S CB -0.404 62.792 63.200 -0.006 0.000 0.771 1011 S HN 0.529 nan 8.310 nan 0.000 0.522 1012 L N 0.921 122.138 121.223 -0.009 0.000 2.270 1012 L HA 0.048 4.388 4.340 -0.000 0.000 0.210 1012 L C 3.010 179.848 176.870 -0.054 0.000 1.104 1012 L CA 0.912 55.677 54.840 -0.125 0.000 0.804 1012 L CB -0.536 41.453 42.059 -0.117 0.000 0.937 1012 L HN 0.455 nan 8.230 nan 0.000 0.450 1013 Q N 0.261 120.127 119.800 0.110 0.000 2.096 1013 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 1013 Q C 2.179 178.229 176.000 0.084 0.000 0.982 1013 Q CA 1.653 57.556 55.803 0.166 0.000 0.850 1013 Q CB 0.010 28.851 28.738 0.172 0.000 0.901 1013 Q HN 0.431 nan 8.270 nan 0.000 0.422 1014 Q N 0.111 119.925 119.800 0.023 0.000 2.230 1014 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 1014 Q C 1.602 177.568 176.000 -0.057 0.000 0.963 1014 Q CA 1.422 57.224 55.803 -0.001 0.000 0.866 1014 Q CB 0.186 28.919 28.738 -0.009 0.000 0.931 1014 Q HN 0.303 nan 8.270 nan 0.000 0.452 1015 E N -0.069 120.041 120.200 -0.149 0.000 2.006 1015 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 1015 E C 1.364 177.831 176.600 -0.222 0.000 0.993 1015 E CA 1.391 57.637 56.400 -0.256 0.000 0.808 1015 E CB -0.614 28.810 29.700 -0.460 0.000 0.764 1015 E HN 0.357 nan 8.360 nan 0.000 0.449 1016 Y N 0.965 121.226 120.300 -0.066 0.000 2.736 1016 Y HA -0.068 4.482 4.550 -0.000 0.000 0.298 1016 Y C 1.884 177.731 175.900 -0.088 0.000 1.156 1016 Y CA 0.834 58.888 58.100 -0.077 0.000 1.384 1016 Y CB -0.187 38.229 38.460 -0.073 0.000 0.976 1016 Y HN 0.077 nan 8.280 nan 0.000 0.556 1017 K N -0.344 120.071 120.400 0.024 0.000 2.202 1017 K HA -0.008 4.312 4.320 -0.000 0.000 0.201 1017 K C 1.859 178.444 176.600 -0.025 0.000 1.051 1017 K CA 0.339 56.609 56.287 -0.028 0.000 0.977 1017 K CB 0.108 32.602 32.500 -0.010 0.000 0.792 1017 K HN 0.181 nan 8.250 nan 0.000 0.469 1018 K N 1.033 121.416 120.400 -0.028 0.000 2.211 1018 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 1018 K C 2.006 178.593 176.600 -0.022 0.000 1.050 1018 K CA 1.155 57.423 56.287 -0.031 0.000 0.945 1018 K CB 0.124 32.596 32.500 -0.047 0.000 0.732 1018 K HN 0.182 nan 8.250 nan 0.000 0.451 1019 Q N -0.086 119.710 119.800 -0.006 0.000 2.187 1019 Q HA 0.012 4.352 4.340 -0.000 0.000 0.199 1019 Q C 2.012 178.018 176.000 0.009 0.000 0.957 1019 Q CA 0.846 56.659 55.803 0.017 0.000 0.857 1019 Q CB 0.117 28.900 28.738 0.074 0.000 0.929 1019 Q HN 0.291 nan 8.270 nan 0.000 0.453 1020 M N 0.172 119.767 119.600 -0.008 0.000 2.099 1020 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 1020 M C 1.958 178.247 176.300 -0.018 0.000 1.067 1020 M CA 1.320 56.598 55.300 -0.036 0.000 1.124 1020 M CB -0.038 32.501 32.600 -0.101 0.000 1.353 1020 M HN 0.239 nan 8.290 nan 0.000 0.410 1021 L N -1.027 120.188 121.223 -0.013 0.000 2.042 1021 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 1021 L C 2.421 179.308 176.870 0.029 0.000 1.076 1021 L CA 1.566 56.411 54.840 0.008 0.000 0.749 1021 L CB -1.311 40.748 42.059 0.001 0.000 0.893 1021 L HN 0.349 nan 8.230 nan 0.000 0.432 1022 T N 0.058 114.618 114.554 0.011 0.000 2.622 1022 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 1022 T C 1.943 176.672 174.700 0.048 0.000 1.047 1022 T CA 1.670 63.779 62.100 0.014 0.000 1.159 1022 T CB -0.177 68.687 68.868 -0.005 0.000 0.863 1022 T HN 0.472 nan 8.240 nan 0.000 0.422 1023 A N 0.951 123.787 122.820 0.028 0.000 1.978 1023 A HA 0.075 4.395 4.320 -0.000 0.000 0.220 1023 A C 2.488 180.090 177.584 0.029 0.000 1.170 1023 A CA 2.037 54.088 52.037 0.024 0.000 0.636 1023 A CB -0.861 18.143 19.000 0.006 0.000 0.810 1023 A HN 0.548 nan 8.150 nan 0.000 0.448 1024 A N -1.926 120.914 122.820 0.034 0.000 1.975 1024 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 1024 A C 2.062 179.671 177.584 0.041 0.000 1.170 1024 A CA 1.307 53.359 52.037 0.026 0.000 0.656 1024 A CB -0.782 18.229 19.000 0.018 0.000 0.821 1024 A HN 0.711 nan 8.150 nan 0.000 0.449 1025 H N 0.350 119.410 119.070 -0.016 0.000 2.423 1025 H HA -0.015 4.541 4.556 -0.000 0.000 0.297 1025 H C 2.126 177.445 175.328 -0.016 0.000 1.075 1025 H CA 1.473 57.512 56.048 -0.015 0.000 1.342 1025 H CB -0.062 29.692 29.762 -0.014 0.000 1.395 1025 H HN 0.405 nan 8.280 nan 0.000 0.530 1026 A N 1.363 124.245 122.820 0.104 0.000 1.873 1026 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 1026 A C 2.502 180.076 177.584 -0.016 0.000 1.186 1026 A CA 1.232 53.302 52.037 0.055 0.000 0.616 1026 A CB -0.900 18.132 19.000 0.053 0.000 0.823 1026 A HN 0.403 nan 8.150 nan 0.000 0.442 1027 L N -0.047 121.164 121.223 -0.019 0.000 2.081 1027 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 1027 L C 2.570 179.399 176.870 -0.068 0.000 1.080 1027 L CA 2.329 57.148 54.840 -0.035 0.000 0.754 1027 L CB -0.853 41.190 42.059 -0.026 0.000 0.893 1027 L HN 0.366 nan 8.230 nan 0.000 0.433 1028 A N -1.576 121.178 122.820 -0.111 0.000 1.897 1028 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 1028 A C 2.205 179.686 177.584 -0.171 0.000 1.181 1028 A CA 1.535 53.479 52.037 -0.154 0.000 0.620 1028 A CB -0.885 17.990 19.000 -0.208 0.000 0.821 1028 A HN 0.283 nan 8.150 nan 0.000 0.443 1029 V N 0.626 120.419 119.914 -0.203 0.000 2.407 1029 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 1029 V C 2.042 178.089 176.094 -0.079 0.000 1.055 1029 V CA 2.197 64.410 62.300 -0.145 0.000 1.049 1029 V CB -0.737 31.026 31.823 -0.099 0.000 0.662 1029 V HN 0.457 nan 8.190 nan 0.000 0.455 1030 D N 0.440 120.802 120.400 -0.063 0.000 2.123 1030 D HA -0.043 4.597 4.640 -0.000 0.000 0.200 1030 D C 2.276 178.546 176.300 -0.049 0.000 0.976 1030 D CA 1.507 55.481 54.000 -0.042 0.000 0.831 1030 D CB -0.244 40.538 40.800 -0.029 0.000 0.974 1030 D HN 0.407 nan 8.370 nan 0.000 0.469 1031 A N 0.989 123.771 122.820 -0.063 0.000 1.940 1031 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 1031 A C 2.035 179.573 177.584 -0.077 0.000 1.176 1031 A CA 1.487 53.484 52.037 -0.067 0.000 0.631 1031 A CB -0.368 18.587 19.000 -0.076 0.000 0.814 1031 A HN 0.150 nan 8.150 nan 0.000 0.446 1032 K N -0.493 119.855 120.400 -0.086 0.000 2.288 1032 K HA -0.021 4.299 4.320 -0.000 0.000 0.201 1032 K C 1.598 178.164 176.600 -0.056 0.000 1.048 1032 K CA 1.210 57.444 56.287 -0.089 0.000 0.956 1032 K CB -0.173 32.271 32.500 -0.094 0.000 0.746 1032 K HN 0.628 nan 8.250 nan 0.000 0.461 1033 N N 0.474 119.147 118.700 -0.043 0.000 2.290 1033 N HA -0.094 4.646 4.740 -0.000 0.000 0.179 1033 N C 1.626 177.124 175.510 -0.020 0.000 1.016 1033 N CA 0.172 53.207 53.050 -0.025 0.000 0.871 1033 N CB 0.064 38.540 38.487 -0.019 0.000 0.987 1033 N HN -0.008 nan 8.380 nan 0.000 0.431 1034 L N 2.009 123.216 121.223 -0.027 0.000 1.990 1034 L HA -0.140 4.200 4.340 -0.000 0.000 0.213 1034 L C 1.962 178.822 176.870 -0.016 0.000 1.072 1034 L CA 1.457 56.284 54.840 -0.021 0.000 0.755 1034 L CB -0.901 41.141 42.059 -0.028 0.000 0.889 1034 L HN 0.223 nan 8.230 nan 0.000 0.432 1035 L N -0.526 120.682 121.223 -0.025 0.000 2.013 1035 L HA -0.316 4.024 4.340 -0.000 0.000 0.212 1035 L C 2.333 179.210 176.870 0.013 0.000 1.073 1035 L CA 2.322 57.157 54.840 -0.009 0.000 0.753 1035 L CB -0.570 41.462 42.059 -0.044 0.000 0.890 1035 L HN 0.537 nan 8.230 nan 0.000 0.432 1036 D N -0.970 119.432 120.400 0.005 0.000 2.116 1036 D HA -0.200 4.440 4.640 -0.000 0.000 0.193 1036 D C 2.065 178.375 176.300 0.016 0.000 0.998 1036 D CA 1.773 55.782 54.000 0.015 0.000 0.836 1036 D CB 0.018 40.822 40.800 0.007 0.000 0.951 1036 D HN 0.201 nan 8.370 nan 0.000 0.449 1037 V N 0.685 120.605 119.914 0.009 0.000 2.219 1037 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 1037 V C 2.638 178.741 176.094 0.014 0.000 1.053 1037 V CA 1.901 64.207 62.300 0.011 0.000 1.009 1037 V CB -0.606 31.221 31.823 0.006 0.000 0.636 1037 V HN 0.344 nan 8.190 nan 0.000 0.445 1038 I N 0.212 120.789 120.570 0.011 0.000 2.236 1038 I HA -0.306 3.864 4.170 -0.000 0.000 0.249 1038 I C 2.228 178.358 176.117 0.022 0.000 1.102 1038 I CA 1.755 63.062 61.300 0.012 0.000 1.365 1038 I CB -0.514 37.490 38.000 0.007 0.000 1.051 1038 I HN 0.378 nan 8.210 nan 0.000 0.420 1039 D N 0.350 120.768 120.400 0.030 0.000 2.117 1039 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 1039 D C 2.289 178.603 176.300 0.025 0.000 0.982 1039 D CA 1.077 55.097 54.000 0.033 0.000 0.828 1039 D CB -0.218 40.609 40.800 0.046 0.000 0.967 1039 D HN 0.413 nan 8.370 nan 0.000 0.464 1040 Q N 0.320 120.133 119.800 0.023 0.000 2.084 1040 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 1040 Q C 2.205 178.218 176.000 0.022 0.000 0.978 1040 Q CA 1.457 57.272 55.803 0.020 0.000 0.844 1040 Q CB -0.145 28.604 28.738 0.019 0.000 0.898 1040 Q HN 0.223 nan 8.270 nan 0.000 0.426 1041 A N 1.375 124.210 122.820 0.024 0.000 1.877 1041 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 1041 A C 2.042 179.642 177.584 0.028 0.000 1.186 1041 A CA 1.623 53.679 52.037 0.031 0.000 0.620 1041 A CB -0.400 18.619 19.000 0.032 0.000 0.822 1041 A HN 0.204 nan 8.150 nan 0.000 0.443 1042 R N -0.406 120.107 120.500 0.022 0.000 2.092 1042 R HA 0.046 4.386 4.340 -0.000 0.000 0.231 1042 R C 2.042 178.352 176.300 0.016 0.000 1.119 1042 R CA 1.281 57.392 56.100 0.018 0.000 0.970 1042 R CB -0.514 29.795 30.300 0.014 0.000 0.864 1042 R HN 0.514 nan 8.270 nan 0.000 0.440 1043 L N 0.736 121.968 121.223 0.015 0.000 2.046 1043 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 1043 L C 2.568 179.446 176.870 0.013 0.000 1.077 1043 L CA 1.393 56.240 54.840 0.012 0.000 0.747 1043 L CB -0.477 41.589 42.059 0.012 0.000 0.896 1043 L HN 0.185 nan 8.230 nan 0.000 0.432 1044 K N 0.398 120.808 120.400 0.016 0.000 1.978 1044 K HA -0.262 4.058 4.320 -0.000 0.000 0.214 1044 K C 2.194 178.803 176.600 0.015 0.000 1.049 1044 K CA 2.020 58.317 56.287 0.016 0.000 0.939 1044 K CB -0.248 32.264 32.500 0.020 0.000 0.721 1044 K HN 0.161 nan 8.250 nan 0.000 0.441 1045 M N 0.993 120.605 119.600 0.020 0.000 2.426 1045 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 1045 M C 1.488 177.796 176.300 0.013 0.000 1.068 1045 M CA 1.352 56.663 55.300 0.019 0.000 1.066 1045 M CB 0.091 32.707 32.600 0.026 0.000 1.399 1045 M HN 0.213 nan 8.290 nan 0.000 0.449 1046 L N -0.906 120.323 121.223 0.011 0.000 2.354 1046 L HA 0.217 4.557 4.340 -0.000 0.000 0.212 1046 L C 1.369 178.243 176.870 0.006 0.000 1.091 1046 L CA 0.091 54.936 54.840 0.007 0.000 0.828 1046 L CB -0.163 41.899 42.059 0.005 0.000 0.973 1046 L HN 0.336 nan 8.230 nan 0.000 0.461 1047 G N 0.000 108.804 108.800 0.006 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 45.103 45.100 0.005 0.000 0.502 1047 G HN 0.000 nan 8.290 nan 0.000 0.925