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 2ny6_1_B DATA FIRST_RESID 1001 DATA SEQUENCE KKVVLGKKGD TVELTcTASQ KKSIQFHWKN SNQIKILGNQ GSFLTKGPSK DATA SEQUENCE LNDRADSRRS LWDQGNFPLI IKNLKIEDSD TYIcEVEDQK EEVQLLVFGL DATA SEQUENCE TANSDTHLLQ GQSLTLTLES PPGSSPSVQc RSPRGKNIQG GKTLSVSQLE DATA SEQUENCE LQDSGTWTcT VLQNQKKVEF KIDIVVLAFQ K 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 1001 K HA 0.000 nan 4.320 nan 0.000 0.191 1001 K C 0.000 176.630 176.600 0.049 0.000 0.988 1001 K CA 0.000 56.312 56.287 0.043 0.000 0.838 1001 K CB 0.000 32.521 32.500 0.035 0.000 1.064 1002 K N 2.124 122.561 120.400 0.063 0.000 2.318 1002 K HA 0.679 4.999 4.320 -0.000 0.000 0.249 1002 K C -1.003 175.642 176.600 0.076 0.000 0.942 1002 K CA -0.835 55.493 56.287 0.068 0.000 0.808 1002 K CB 2.100 34.646 32.500 0.077 0.000 1.189 1002 K HN 0.233 nan 8.250 nan 0.000 0.428 1003 V N 2.859 122.815 119.914 0.070 0.000 2.638 1003 V HA 0.422 4.541 4.120 -0.000 0.000 0.306 1003 V C -0.714 175.422 176.094 0.069 0.000 1.052 1003 V CA -1.003 61.341 62.300 0.073 0.000 0.885 1003 V CB 1.967 33.834 31.823 0.072 0.000 0.999 1003 V HN 0.449 nan 8.190 nan 0.000 0.424 1004 V N 5.605 125.560 119.914 0.067 0.000 2.444 1004 V HA 0.471 4.591 4.120 -0.000 0.000 0.294 1004 V C -0.073 176.049 176.094 0.046 0.000 1.022 1004 V CA -0.560 61.770 62.300 0.050 0.000 0.850 1004 V CB 1.643 33.486 31.823 0.034 0.000 0.992 1004 V HN 0.664 nan 8.190 nan 0.000 0.426 1005 L N 3.853 125.111 121.223 0.059 0.000 2.397 1005 L HA 0.705 5.045 4.340 -0.000 0.000 0.271 1005 L C 0.862 177.752 176.870 0.033 0.000 1.148 1005 L CA 0.222 55.111 54.840 0.083 0.000 0.825 1005 L CB 1.062 43.211 42.059 0.149 0.000 1.117 1005 L HN 0.812 nan 8.230 nan 0.000 0.456 1006 G N 1.864 110.673 108.800 0.015 0.000 2.591 1006 G HA2 0.454 4.414 3.960 -0.000 0.000 0.306 1006 G HA3 0.454 4.414 3.960 -0.000 0.000 0.306 1006 G C -1.431 173.479 174.900 0.017 0.000 1.334 1006 G CA -0.542 44.547 45.100 -0.018 0.000 0.981 1006 G HN 0.462 nan 8.290 nan 0.000 0.491 1007 K N 1.572 121.964 120.400 -0.013 0.000 2.240 1007 K HA 0.247 4.567 4.320 -0.000 0.000 0.271 1007 K C 0.443 177.087 176.600 0.072 0.000 1.018 1007 K CA -0.711 55.586 56.287 0.017 0.000 0.874 1007 K CB 0.926 33.321 32.500 -0.176 0.000 1.098 1007 K HN 0.437 nan 8.250 nan 0.000 0.458 1008 K N 2.422 122.917 120.400 0.160 0.000 2.511 1008 K HA -0.110 4.210 4.320 -0.000 0.000 0.280 1008 K C 0.589 177.242 176.600 0.087 0.000 1.008 1008 K CA 1.712 58.064 56.287 0.108 0.000 1.050 1008 K CB 0.191 32.768 32.500 0.128 0.000 0.889 1008 K HN 0.911 nan 8.250 nan 0.000 0.484 1009 G N 3.272 112.098 108.800 0.044 0.000 2.268 1009 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.240 1009 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.240 1009 G C 0.124 175.032 174.900 0.012 0.000 1.010 1009 G CA 0.353 45.471 45.100 0.031 0.000 0.618 1009 G HN 0.696 nan 8.290 nan 0.000 0.516 1010 D N 0.527 120.931 120.400 0.006 0.000 2.423 1010 D HA 0.616 5.256 4.640 -0.000 0.000 0.255 1010 D C 0.322 176.603 176.300 -0.031 0.000 1.174 1010 D CA 0.422 54.413 54.000 -0.016 0.000 1.008 1010 D CB 0.841 41.623 40.800 -0.030 0.000 1.101 1010 D HN 0.044 nan 8.370 nan 0.000 0.516 1011 T N 0.407 114.937 114.554 -0.040 0.000 2.758 1011 T HA 0.397 4.747 4.350 -0.000 0.000 0.285 1011 T C -0.365 174.297 174.700 -0.063 0.000 0.981 1011 T CA -0.471 61.597 62.100 -0.052 0.000 0.965 1011 T CB 1.127 69.967 68.868 -0.046 0.000 0.927 1011 T HN 0.053 nan 8.240 nan 0.000 0.448 1012 V N 3.028 122.892 119.914 -0.084 0.000 2.713 1012 V HA 0.563 4.683 4.120 -0.000 0.000 0.307 1012 V C -0.340 175.685 176.094 -0.115 0.000 1.052 1012 V CA -0.784 61.460 62.300 -0.093 0.000 0.967 1012 V CB 1.799 33.559 31.823 -0.105 0.000 1.019 1012 V HN 0.955 nan 8.190 nan 0.000 0.459 1013 E N 5.368 125.508 120.200 -0.100 0.000 2.437 1013 E HA 0.374 4.724 4.350 -0.000 0.000 0.238 1013 E C -1.101 175.437 176.600 -0.103 0.000 0.969 1013 E CA -0.514 55.822 56.400 -0.106 0.000 0.759 1013 E CB 0.849 30.510 29.700 -0.065 0.000 1.283 1013 E HN 0.700 nan 8.360 nan 0.000 0.416 1014 L N 3.429 124.540 121.223 -0.187 0.000 2.453 1014 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 1014 L C 0.723 177.580 176.870 -0.022 0.000 1.182 1014 L CA 0.070 54.816 54.840 -0.156 0.000 0.858 1014 L CB 0.534 42.344 42.059 -0.414 0.000 1.120 1014 L HN 0.564 nan 8.230 nan 0.000 0.474 1015 T N -0.590 114.048 114.554 0.140 0.000 2.932 1015 T HA 0.607 4.957 4.350 -0.000 0.000 0.289 1015 T C -0.591 174.305 174.700 0.327 0.000 1.039 1015 T CA -0.779 61.438 62.100 0.195 0.000 1.024 1015 T CB 2.111 71.031 68.868 0.088 0.000 1.090 1015 T HN 0.662 nan 8.240 nan 0.000 0.496 1016 c N 1.058 119.796 118.600 0.230 0.000 2.985 1016 c HA 0.856 5.426 4.570 -0.000 0.000 0.314 1016 c C -1.027 173.081 174.090 0.030 0.000 1.215 1016 c CA -0.008 56.411 56.329 0.149 0.000 1.414 1016 c CB 1.175 43.775 42.510 0.150 0.000 1.842 1016 c HN 1.192 nan 8.230 nan 0.000 0.477 1017 T N 2.838 117.411 114.554 0.032 0.000 2.956 1017 T HA 0.722 5.072 4.350 -0.000 0.000 0.312 1017 T C -0.569 174.161 174.700 0.050 0.000 1.151 1017 T CA -0.136 61.956 62.100 -0.013 0.000 1.024 1017 T CB 1.613 70.469 68.868 -0.020 0.000 1.140 1017 T HN 1.135 nan 8.240 nan 0.000 0.473 1018 A N 1.295 124.152 122.820 0.062 0.000 2.282 1018 A HA 0.755 5.075 4.320 -0.000 0.000 0.319 1018 A C 1.326 178.934 177.584 0.040 0.000 1.121 1018 A CA -0.472 51.623 52.037 0.097 0.000 0.836 1018 A CB 0.847 19.959 19.000 0.186 0.000 1.146 1018 A HN 0.743 nan 8.150 nan 0.000 0.494 1019 S N -0.460 115.261 115.700 0.035 0.000 2.362 1019 S HA -0.057 4.413 4.470 -0.000 0.000 0.221 1019 S C 1.139 175.751 174.600 0.019 0.000 1.032 1019 S CA 1.352 59.564 58.200 0.019 0.000 0.973 1019 S CB -0.263 62.946 63.200 0.014 0.000 0.849 1019 S HN 0.825 nan 8.310 nan 0.000 0.465 1020 Q N 0.529 120.346 119.800 0.028 0.000 2.368 1020 Q HA 0.333 4.673 4.340 -0.000 0.000 0.237 1020 Q C -0.707 175.313 176.000 0.034 0.000 0.987 1020 Q CA -0.230 55.590 55.803 0.029 0.000 0.896 1020 Q CB 0.417 29.175 28.738 0.033 0.000 1.241 1020 Q HN -0.187 nan 8.270 nan 0.000 0.485 1021 K N 0.748 121.163 120.400 0.025 0.000 2.681 1021 K HA 0.161 4.481 4.320 -0.000 0.000 0.211 1021 K C 0.302 176.924 176.600 0.037 0.000 1.075 1021 K CA -0.041 56.258 56.287 0.020 0.000 1.141 1021 K CB 0.237 32.739 32.500 0.003 0.000 0.896 1021 K HN 0.537 nan 8.250 nan 0.000 0.470 1022 K N 0.231 120.666 120.400 0.059 0.000 2.088 1022 K HA 0.072 4.392 4.320 -0.000 0.000 0.201 1022 K C -0.312 176.361 176.600 0.121 0.000 1.054 1022 K CA 1.000 57.332 56.287 0.074 0.000 1.025 1022 K CB 0.029 32.570 32.500 0.067 0.000 1.258 1022 K HN 0.054 nan 8.250 nan 0.000 0.456 1023 S N 0.159 115.963 115.700 0.175 0.000 3.643 1023 S HA 0.159 4.629 4.470 -0.000 0.000 0.118 1023 S C -0.861 173.859 174.600 0.200 0.000 0.816 1023 S CA -0.637 57.736 58.200 0.289 0.000 0.789 1023 S CB -1.374 61.976 63.200 0.250 0.000 1.279 1023 S HN 0.351 nan 8.310 nan 0.000 0.643 1024 I N 0.548 121.190 120.570 0.122 0.000 3.775 1024 I HA 0.613 4.783 4.170 -0.000 0.000 0.272 1024 I C 0.727 176.717 176.117 -0.212 0.000 1.292 1024 I CA -1.105 60.174 61.300 -0.035 0.000 1.050 1024 I CB -0.007 37.973 38.000 -0.033 0.000 1.422 1024 I HN 0.568 nan 8.210 nan 0.000 0.561 1025 Q N 0.739 120.419 119.800 -0.200 0.000 2.330 1025 Q HA 0.362 4.702 4.340 -0.000 0.000 0.279 1025 Q C -1.441 174.350 176.000 -0.348 0.000 1.024 1025 Q CA 0.126 55.765 55.803 -0.274 0.000 0.900 1025 Q CB 0.403 29.032 28.738 -0.182 0.000 1.221 1025 Q HN 0.573 nan 8.270 nan 0.000 0.396 1026 F N 0.905 120.509 119.950 -0.577 0.000 2.643 1026 F HA 0.669 5.196 4.527 -0.000 0.000 0.314 1026 F C -1.710 173.896 175.800 -0.323 0.000 1.096 1026 F CA -1.045 56.601 58.000 -0.590 0.000 0.953 1026 F CB 1.568 39.939 39.000 -1.048 0.000 1.345 1026 F HN 0.609 nan 8.300 nan 0.000 0.468 1027 H N 0.132 119.043 119.070 -0.266 0.000 3.137 1027 H HA 0.329 4.885 4.556 -0.000 0.000 0.336 1027 H C -2.309 172.984 175.328 -0.058 0.000 1.055 1027 H CA -0.805 55.114 56.048 -0.214 0.000 1.349 1027 H CB 1.223 30.861 29.762 -0.207 0.000 1.939 1027 H HN 0.791 nan 8.280 nan 0.000 0.487 1028 W N 4.684 126.057 121.300 0.122 0.000 2.390 1028 W HA 0.531 5.191 4.660 -0.000 0.000 0.312 1028 W C -0.363 176.299 176.519 0.239 0.000 1.123 1028 W CA -0.435 57.029 57.345 0.198 0.000 1.202 1028 W CB 1.192 30.757 29.460 0.175 0.000 1.251 1028 W HN 0.360 nan 8.180 nan 0.000 0.511 1029 K N 1.869 122.546 120.400 0.462 0.000 2.433 1029 K HA 0.409 4.729 4.320 -0.000 0.000 0.252 1029 K C -0.348 176.434 176.600 0.304 0.000 1.015 1029 K CA -1.184 55.296 56.287 0.321 0.000 0.860 1029 K CB 1.475 34.083 32.500 0.180 0.000 1.359 1029 K HN 0.464 nan 8.250 nan 0.000 0.452 1030 N N -1.445 117.350 118.700 0.158 0.000 2.530 1030 N HA 0.076 4.816 4.740 -0.000 0.000 0.283 1030 N C 0.635 176.116 175.510 -0.048 0.000 1.238 1030 N CA -0.405 52.623 53.050 -0.037 0.000 0.971 1030 N CB 0.531 38.943 38.487 -0.125 0.000 1.195 1030 N HN 0.500 nan 8.380 nan 0.000 0.583 1031 S N -0.833 114.795 115.700 -0.120 0.000 2.402 1031 S HA -0.197 4.272 4.470 -0.000 0.000 0.233 1031 S C 0.837 175.416 174.600 -0.034 0.000 1.030 1031 S CA 0.924 59.084 58.200 -0.067 0.000 1.003 1031 S CB -0.729 62.421 63.200 -0.082 0.000 0.813 1031 S HN 0.633 nan 8.310 nan 0.000 0.477 1032 N N 1.189 119.870 118.700 -0.032 0.000 2.449 1032 N HA 0.071 4.811 4.740 -0.000 0.000 0.191 1032 N C -0.044 175.467 175.510 0.002 0.000 1.161 1032 N CA 0.398 53.441 53.050 -0.012 0.000 0.863 1032 N CB -0.122 38.360 38.487 -0.010 0.000 0.980 1032 N HN 0.318 nan 8.380 nan 0.000 0.458 1033 Q N -0.579 119.227 119.800 0.010 0.000 2.460 1033 Q HA -0.157 4.183 4.340 -0.000 0.000 0.248 1033 Q C -0.231 175.789 176.000 0.033 0.000 0.847 1033 Q CA 0.586 56.402 55.803 0.020 0.000 1.214 1033 Q CB -1.940 26.800 28.738 0.003 0.000 1.523 1033 Q HN 0.508 nan 8.270 nan 0.000 0.602 1034 I N 1.567 122.166 120.570 0.049 0.000 2.529 1034 I HA 0.019 4.188 4.170 -0.000 0.000 0.284 1034 I C 0.903 177.092 176.117 0.119 0.000 1.082 1034 I CA 0.034 61.375 61.300 0.067 0.000 1.406 1034 I CB 0.589 38.628 38.000 0.064 0.000 1.405 1034 I HN -0.151 nan 8.210 nan 0.000 0.548 1035 K N 5.823 126.295 120.400 0.121 0.000 2.322 1035 K HA 0.199 4.519 4.320 -0.000 0.000 0.283 1035 K C 0.347 177.077 176.600 0.215 0.000 1.042 1035 K CA -0.275 56.135 56.287 0.204 0.000 0.958 1035 K CB 1.219 33.829 32.500 0.184 0.000 0.984 1035 K HN 0.445 nan 8.250 nan 0.000 0.473 1036 I N 2.030 122.757 120.570 0.261 0.000 3.194 1036 I HA 0.221 4.390 4.170 -0.000 0.000 0.271 1036 I C 0.319 176.510 176.117 0.124 0.000 1.150 1036 I CA 0.535 61.950 61.300 0.191 0.000 1.440 1036 I CB -0.418 37.716 38.000 0.223 0.000 1.276 1036 I HN 0.584 nan 8.210 nan 0.000 0.457 1037 L N -0.339 120.943 121.223 0.098 0.000 2.765 1037 L HA 0.632 4.972 4.340 -0.000 0.000 0.254 1037 L C -1.435 175.250 176.870 -0.308 0.000 0.939 1037 L CA -0.253 54.577 54.840 -0.016 0.000 0.949 1037 L CB 1.730 43.845 42.059 0.093 0.000 1.521 1037 L HN 0.192 nan 8.230 nan 0.000 0.434 1038 G N 1.796 110.224 108.800 -0.621 0.000 2.606 1038 G HA2 0.407 4.367 3.960 -0.000 0.000 0.300 1038 G HA3 0.407 4.367 3.960 -0.000 0.000 0.300 1038 G C -2.082 172.290 174.900 -0.880 0.000 1.360 1038 G CA -0.449 43.921 45.100 -1.216 0.000 0.783 1038 G HN 0.885 nan 8.290 nan 0.000 0.484 1039 N N -0.457 117.495 118.700 -1.246 0.000 2.362 1039 N HA 0.571 5.311 4.740 -0.000 0.000 0.298 1039 N C -1.072 174.258 175.510 -0.299 0.000 1.048 1039 N CA -0.721 51.965 53.050 -0.606 0.000 0.858 1039 N CB 2.435 40.421 38.487 -0.834 0.000 1.218 1039 N HN 0.373 nan 8.380 nan 0.000 0.488 1040 Q N 1.155 120.931 119.800 -0.039 0.000 2.368 1040 Q HA 0.548 4.888 4.340 -0.000 0.000 0.263 1040 Q C 0.867 176.926 176.000 0.098 0.000 1.009 1040 Q CA 0.332 56.153 55.803 0.030 0.000 0.818 1040 Q CB 1.014 29.807 28.738 0.092 0.000 1.239 1040 Q HN 0.972 nan 8.270 nan 0.000 0.464 1041 G N 1.929 110.747 108.800 0.030 0.000 2.672 1041 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.324 1041 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.324 1041 G C 0.894 175.810 174.900 0.026 0.000 1.286 1041 G CA 0.489 45.602 45.100 0.021 0.000 1.004 1041 G HN 0.585 nan 8.290 nan 0.000 0.548 1042 S N 0.452 116.078 115.700 -0.123 0.000 2.562 1042 S HA 0.392 4.862 4.470 -0.000 0.000 0.221 1042 S C 0.459 174.983 174.600 -0.126 0.000 0.975 1042 S CA 0.522 58.626 58.200 -0.160 0.000 0.918 1042 S CB -0.246 62.712 63.200 -0.403 0.000 0.772 1042 S HN 0.333 nan 8.310 nan 0.000 0.531 1043 F N 0.629 120.717 119.950 0.230 0.000 2.450 1043 F HA 0.597 5.124 4.527 -0.000 0.000 0.328 1043 F C -0.089 175.881 175.800 0.282 0.000 1.068 1043 F CA -1.507 56.622 58.000 0.215 0.000 1.007 1043 F CB 0.584 39.654 39.000 0.115 0.000 1.251 1043 F HN -0.111 nan 8.300 nan 0.000 0.492 1044 L N 1.456 122.971 121.223 0.486 0.000 2.317 1044 L HA 0.721 5.061 4.340 -0.000 0.000 0.281 1044 L C -0.168 176.819 176.870 0.195 0.000 1.024 1044 L CA -0.042 55.029 54.840 0.386 0.000 0.810 1044 L CB 1.525 43.834 42.059 0.417 0.000 1.240 1044 L HN 0.743 nan 8.230 nan 0.000 0.427 1045 T N 1.205 115.814 114.554 0.092 0.000 2.863 1045 T HA 0.623 4.973 4.350 -0.000 0.000 0.285 1045 T C -0.654 174.065 174.700 0.032 0.000 1.009 1045 T CA -0.912 61.220 62.100 0.053 0.000 0.989 1045 T CB 1.369 70.268 68.868 0.052 0.000 1.004 1045 T HN 0.650 nan 8.240 nan 0.000 0.455 1046 K N 1.687 122.119 120.400 0.053 0.000 2.323 1046 K HA 0.616 4.936 4.320 -0.000 0.000 0.259 1046 K C 0.416 177.059 176.600 0.071 0.000 0.947 1046 K CA -1.000 55.322 56.287 0.057 0.000 0.819 1046 K CB 2.216 34.746 32.500 0.051 0.000 1.109 1046 K HN 0.861 nan 8.250 nan 0.000 0.429 1047 G N 1.822 110.680 108.800 0.097 0.000 2.557 1047 G HA2 0.212 4.172 3.960 -0.000 0.000 0.292 1047 G HA3 0.212 4.172 3.960 -0.000 0.000 0.292 1047 G C -1.913 173.032 174.900 0.073 0.000 1.237 1047 G CA -1.263 43.898 45.100 0.102 0.000 0.978 1047 G HN 0.365 nan 8.290 nan 0.000 0.498 1048 P HA 0.055 nan 4.420 nan 0.000 0.286 1048 P C 0.489 177.820 177.300 0.052 0.000 1.577 1048 P CA -0.024 63.103 63.100 0.047 0.000 0.805 1048 P CB -0.489 31.233 31.700 0.037 0.000 1.706 1049 S N -0.539 115.200 115.700 0.065 0.000 2.632 1049 S HA 0.275 4.745 4.470 -0.000 0.000 0.267 1049 S C 1.156 175.790 174.600 0.055 0.000 1.276 1049 S CA -0.635 57.608 58.200 0.072 0.000 0.998 1049 S CB 1.438 64.698 63.200 0.101 0.000 0.953 1049 S HN -0.037 nan 8.310 nan 0.000 0.547 1050 K N -0.035 120.399 120.400 0.056 0.000 2.439 1050 K HA 0.081 4.400 4.320 -0.000 0.000 0.197 1050 K C 1.138 177.760 176.600 0.037 0.000 1.041 1050 K CA 0.375 56.687 56.287 0.042 0.000 0.970 1050 K CB -0.438 32.085 32.500 0.039 0.000 0.773 1050 K HN 0.410 nan 8.250 nan 0.000 0.479 1051 L N 1.283 122.534 121.223 0.046 0.000 2.240 1051 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 1051 L C 1.795 178.672 176.870 0.011 0.000 1.106 1051 L CA 0.901 55.753 54.840 0.020 0.000 0.793 1051 L CB -0.811 41.252 42.059 0.007 0.000 0.927 1051 L HN 0.241 nan 8.230 nan 0.000 0.446 1052 N N 1.259 119.974 118.700 0.026 0.000 1.763 1052 N HA -0.351 4.389 4.740 -0.000 0.000 0.135 1052 N C 1.356 176.874 175.510 0.014 0.000 0.598 1052 N CA 2.579 55.643 53.050 0.024 0.000 0.814 1052 N CB -0.522 37.982 38.487 0.029 0.000 0.800 1052 N HN 0.555 nan 8.380 nan 0.000 1.264 1053 D N -0.247 120.160 120.400 0.011 0.000 2.384 1053 D HA -0.139 4.501 4.640 -0.000 0.000 0.222 1053 D C 1.329 177.628 176.300 -0.001 0.000 0.976 1053 D CA 0.956 54.960 54.000 0.007 0.000 0.915 1053 D CB -0.391 40.412 40.800 0.006 0.000 0.896 1053 D HN 0.496 nan 8.370 nan 0.000 0.523 1054 R N -0.415 120.080 120.500 -0.008 0.000 2.404 1054 R HA 0.400 4.740 4.340 -0.000 0.000 0.237 1054 R C 0.674 176.951 176.300 -0.039 0.000 0.907 1054 R CA 0.043 56.130 56.100 -0.022 0.000 1.063 1054 R CB 0.862 31.147 30.300 -0.025 0.000 1.134 1054 R HN 0.097 nan 8.270 nan 0.000 0.529 1055 A N 1.403 124.203 122.820 -0.033 0.000 2.286 1055 A HA 0.439 4.759 4.320 -0.000 0.000 0.286 1055 A C -0.640 176.936 177.584 -0.014 0.000 1.097 1055 A CA -0.022 51.986 52.037 -0.049 0.000 0.821 1055 A CB 0.782 19.758 19.000 -0.040 0.000 1.076 1055 A HN 0.117 nan 8.150 nan 0.000 0.490 1056 D N -1.607 118.787 120.400 -0.010 0.000 2.884 1056 D HA 0.399 5.039 4.640 -0.000 0.000 0.255 1056 D C -0.664 175.681 176.300 0.075 0.000 1.142 1056 D CA 0.290 54.316 54.000 0.043 0.000 0.726 1056 D CB 1.163 41.971 40.800 0.014 0.000 1.436 1056 D HN 0.637 nan 8.370 nan 0.000 0.441 1057 S N 1.376 117.178 115.700 0.170 0.000 2.801 1057 S HA 0.756 5.226 4.470 -0.000 0.000 0.312 1057 S C -0.946 173.708 174.600 0.089 0.000 1.112 1057 S CA -0.607 57.740 58.200 0.245 0.000 0.943 1057 S CB 1.295 64.884 63.200 0.649 0.000 1.269 1057 S HN 0.404 nan 8.310 nan 0.000 0.558 1058 R N 0.874 121.406 120.500 0.055 0.000 2.422 1058 R HA 0.330 4.670 4.340 -0.000 0.000 0.307 1058 R C 0.943 176.989 176.300 -0.424 0.000 1.004 1058 R CA -0.444 55.572 56.100 -0.141 0.000 0.882 1058 R CB 0.770 31.022 30.300 -0.081 0.000 1.164 1058 R HN 0.832 nan 8.270 nan 0.000 0.489 1059 R N 0.994 121.030 120.500 -0.772 0.000 2.307 1059 R HA 0.009 4.349 4.340 -0.000 0.000 0.199 1059 R C 0.616 176.525 176.300 -0.652 0.000 1.000 1059 R CA 1.160 56.373 56.100 -1.478 0.000 1.023 1059 R CB 0.175 29.596 30.300 -1.464 0.000 0.908 1059 R HN 0.362 nan 8.270 nan 0.000 0.473 1060 S N 1.369 116.858 115.700 -0.351 0.000 2.453 1060 S HA 0.051 4.521 4.470 -0.000 0.000 0.231 1060 S C 1.886 176.428 174.600 -0.096 0.000 1.005 1060 S CA 0.429 58.527 58.200 -0.170 0.000 0.949 1060 S CB -0.151 62.972 63.200 -0.127 0.000 0.774 1060 S HN 0.254 nan 8.310 nan 0.000 0.510 1061 L N -0.955 120.211 121.223 -0.095 0.000 2.375 1061 L HA 0.115 4.455 4.340 -0.000 0.000 0.215 1061 L C 2.171 179.052 176.870 0.017 0.000 1.108 1061 L CA 0.450 55.264 54.840 -0.043 0.000 0.830 1061 L CB -0.743 41.285 42.059 -0.052 0.000 0.959 1061 L HN 0.341 nan 8.230 nan 0.000 0.457 1062 W N 1.679 122.889 121.300 -0.150 0.000 2.318 1062 W HA -0.210 4.449 4.660 -0.000 0.000 0.313 1062 W C 2.202 178.684 176.519 -0.062 0.000 1.221 1062 W CA 0.719 57.999 57.345 -0.108 0.000 1.266 1062 W CB -1.027 28.537 29.460 0.173 0.000 1.150 1062 W HN 0.261 nan 8.180 nan 0.000 0.496 1063 D N -0.403 120.127 120.400 0.218 0.000 2.354 1063 D HA -0.160 4.480 4.640 -0.000 0.000 0.216 1063 D C 1.737 178.067 176.300 0.050 0.000 0.970 1063 D CA 1.174 55.250 54.000 0.126 0.000 0.905 1063 D CB -0.246 40.600 40.800 0.076 0.000 0.903 1063 D HN 0.262 nan 8.370 nan 0.000 0.508 1064 Q N -0.609 119.184 119.800 -0.012 0.000 2.297 1064 Q HA 0.235 4.575 4.340 -0.000 0.000 0.203 1064 Q C 1.267 177.195 176.000 -0.120 0.000 0.931 1064 Q CA 0.824 56.590 55.803 -0.061 0.000 0.885 1064 Q CB 0.470 29.159 28.738 -0.081 0.000 0.991 1064 Q HN 0.300 nan 8.270 nan 0.000 0.498 1065 G N 1.032 109.664 108.800 -0.280 0.000 2.226 1065 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.176 1065 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.176 1065 G C -0.621 173.780 174.900 -0.832 0.000 1.042 1065 G CA -0.381 44.428 45.100 -0.484 0.000 0.732 1065 G HN 0.147 nan 8.290 nan 0.000 0.494 1066 N N 0.174 118.273 118.700 -1.002 0.000 2.569 1066 N HA 0.489 5.229 4.740 -0.000 0.000 0.254 1066 N C -0.627 174.428 175.510 -0.759 0.000 1.004 1066 N CA -0.394 52.255 53.050 -0.670 0.000 0.904 1066 N CB 0.681 39.004 38.487 -0.275 0.000 1.165 1066 N HN 0.150 nan 8.380 nan 0.000 0.513 1067 F N 2.466 122.289 119.950 -0.213 0.000 2.578 1067 F HA 0.308 4.835 4.527 -0.000 0.000 0.314 1067 F C -1.715 174.057 175.800 -0.046 0.000 1.225 1067 F CA -1.807 55.866 58.000 -0.545 0.000 1.215 1067 F CB 0.642 38.758 39.000 -1.474 0.000 1.448 1067 F HN 0.120 nan 8.300 nan 0.000 0.548 1068 P HA 0.013 nan 4.420 nan 0.000 0.271 1068 P C -0.606 176.784 177.300 0.151 0.000 1.216 1068 P CA -0.147 63.062 63.100 0.181 0.000 0.776 1068 P CB 2.021 33.768 31.700 0.079 0.000 0.881 1069 L N 4.811 125.941 121.223 -0.156 0.000 2.276 1069 L HA 0.414 4.754 4.340 -0.000 0.000 0.286 1069 L C -0.743 175.929 176.870 -0.330 0.000 1.024 1069 L CA -0.581 53.991 54.840 -0.447 0.000 0.826 1069 L CB 0.192 41.461 42.059 -1.316 0.000 1.211 1069 L HN 0.138 nan 8.230 nan 0.000 0.422 1070 I N 6.458 126.918 120.570 -0.184 0.000 2.331 1070 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 1070 I C -0.140 175.874 176.117 -0.171 0.000 0.998 1070 I CA 0.117 61.326 61.300 -0.153 0.000 1.267 1070 I CB 1.205 39.157 38.000 -0.080 0.000 1.386 1070 I HN 0.445 nan 8.210 nan 0.000 0.476 1071 I N 7.225 127.682 120.570 -0.188 0.000 2.412 1071 I HA 0.253 4.423 4.170 -0.000 0.000 0.279 1071 I C 0.328 176.382 176.117 -0.106 0.000 1.063 1071 I CA -0.870 60.331 61.300 -0.165 0.000 1.193 1071 I CB 0.270 38.134 38.000 -0.226 0.000 1.370 1071 I HN 0.599 nan 8.210 nan 0.000 0.479 1072 K N 5.357 125.712 120.400 -0.076 0.000 2.276 1072 K HA 0.094 4.414 4.320 -0.000 0.000 0.259 1072 K C 0.367 176.942 176.600 -0.041 0.000 1.001 1072 K CA -0.229 56.027 56.287 -0.052 0.000 0.927 1072 K CB 0.582 33.059 32.500 -0.038 0.000 0.969 1072 K HN 0.619 nan 8.250 nan 0.000 0.490 1073 N N 0.988 119.671 118.700 -0.029 0.000 2.650 1073 N HA -0.193 4.546 4.740 -0.000 0.000 0.272 1073 N C -1.021 174.478 175.510 -0.017 0.000 1.058 1073 N CA 0.022 53.062 53.050 -0.017 0.000 0.765 1073 N CB -0.703 37.777 38.487 -0.012 0.000 0.902 1073 N HN 0.496 nan 8.380 nan 0.000 0.551 1074 L N 0.742 121.953 121.223 -0.020 0.000 2.483 1074 L HA 0.140 4.479 4.340 -0.000 0.000 0.275 1074 L C 0.983 177.851 176.870 -0.004 0.000 1.220 1074 L CA 0.564 55.391 54.840 -0.022 0.000 0.833 1074 L CB 0.510 42.553 42.059 -0.028 0.000 1.102 1074 L HN 0.353 nan 8.230 nan 0.000 0.490 1075 K N 1.114 121.510 120.400 -0.005 0.000 2.378 1075 K HA 0.353 4.673 4.320 -0.000 0.000 0.244 1075 K C 0.526 177.124 176.600 -0.004 0.000 1.039 1075 K CA -1.002 55.287 56.287 0.003 0.000 0.863 1075 K CB 1.776 34.279 32.500 0.006 0.000 1.326 1075 K HN 0.218 nan 8.250 nan 0.000 0.460 1076 I N 1.815 122.384 120.570 -0.001 0.000 2.353 1076 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 1076 I C 2.064 178.169 176.117 -0.019 0.000 1.119 1076 I CA 1.375 62.664 61.300 -0.019 0.000 1.417 1076 I CB -0.145 37.853 38.000 -0.003 0.000 1.078 1076 I HN 0.616 nan 8.210 nan 0.000 0.421 1077 E N -0.159 120.041 120.200 -0.000 0.000 2.418 1077 E HA -0.181 4.168 4.350 -0.000 0.000 0.197 1077 E C 1.035 177.651 176.600 0.027 0.000 1.026 1077 E CA 0.712 57.117 56.400 0.008 0.000 0.862 1077 E CB -0.746 28.962 29.700 0.013 0.000 0.799 1077 E HN 0.443 nan 8.360 nan 0.000 0.518 1078 D N 1.483 121.902 120.400 0.032 0.000 2.311 1078 D HA -0.059 4.581 4.640 -0.000 0.000 0.212 1078 D C 0.046 176.419 176.300 0.122 0.000 0.972 1078 D CA 0.544 54.593 54.000 0.081 0.000 0.887 1078 D CB -0.167 40.651 40.800 0.031 0.000 0.915 1078 D HN 0.004 nan 8.370 nan 0.000 0.497 1079 S N 1.410 117.129 115.700 0.032 0.000 2.571 1079 S HA 0.124 4.594 4.470 -0.000 0.000 0.297 1079 S C 0.046 174.644 174.600 -0.004 0.000 1.234 1079 S CA 0.306 58.507 58.200 0.002 0.000 1.120 1079 S CB 0.495 63.655 63.200 -0.068 0.000 0.923 1079 S HN 0.203 nan 8.310 nan 0.000 0.504 1080 D N 0.516 120.908 120.400 -0.014 0.000 2.865 1080 D HA 0.325 4.965 4.640 -0.000 0.000 0.343 1080 D C -1.249 174.891 176.300 -0.266 0.000 1.372 1080 D CA -0.345 53.533 54.000 -0.203 0.000 0.862 1080 D CB 1.177 41.742 40.800 -0.392 0.000 1.425 1080 D HN 0.295 nan 8.370 nan 0.000 0.501 1081 T N 1.232 115.572 114.554 -0.357 0.000 2.770 1081 T HA 0.509 4.859 4.350 -0.000 0.000 0.283 1081 T C -0.926 173.570 174.700 -0.339 0.000 0.988 1081 T CA -0.214 61.764 62.100 -0.203 0.000 0.957 1081 T CB 0.090 68.914 68.868 -0.073 0.000 0.930 1081 T HN 0.120 nan 8.240 nan 0.000 0.443 1082 Y N 2.558 122.953 120.300 0.159 0.000 2.341 1082 Y HA 0.576 5.126 4.550 -0.000 0.000 0.337 1082 Y C 0.071 176.218 175.900 0.411 0.000 1.014 1082 Y CA -1.333 56.939 58.100 0.286 0.000 1.111 1082 Y CB 0.710 39.318 38.460 0.248 0.000 1.194 1082 Y HN 0.452 nan 8.280 nan 0.000 0.462 1083 I N 2.670 123.511 120.570 0.451 0.000 2.359 1083 I HA 0.260 4.430 4.170 -0.000 0.000 0.294 1083 I C -0.489 175.602 176.117 -0.044 0.000 0.987 1083 I CA -0.563 60.856 61.300 0.197 0.000 1.225 1083 I CB 1.356 39.407 38.000 0.086 0.000 1.366 1083 I HN 0.593 nan 8.210 nan 0.000 0.466 1084 c N 6.858 125.152 118.600 -0.509 0.000 2.206 1084 c HA 0.382 4.952 4.570 -0.000 0.000 0.324 1084 c C 0.145 173.957 174.090 -0.464 0.000 1.120 1084 c CA -0.472 55.221 56.329 -1.060 0.000 1.546 1084 c CB -1.173 40.344 42.510 -1.654 0.000 2.023 1084 c HN 0.744 nan 8.230 nan 0.000 0.448 1085 E N 4.200 124.223 120.200 -0.296 0.000 2.152 1085 E HA 0.455 4.804 4.350 -0.000 0.000 0.285 1085 E C -0.344 176.157 176.600 -0.164 0.000 1.043 1085 E CA -0.093 56.208 56.400 -0.166 0.000 0.839 1085 E CB 1.670 31.313 29.700 -0.095 0.000 1.069 1085 E HN 0.523 nan 8.360 nan 0.000 0.399 1086 V N 1.976 121.802 119.914 -0.146 0.000 3.188 1086 V HA 0.123 4.243 4.120 -0.000 0.000 0.305 1086 V C 0.353 176.391 176.094 -0.095 0.000 1.232 1086 V CA -0.425 61.786 62.300 -0.147 0.000 1.043 1086 V CB 1.942 33.667 31.823 -0.164 0.000 1.068 1086 V HN 0.989 nan 8.190 nan 0.000 0.439 1087 E N 1.774 121.923 120.200 -0.085 0.000 2.737 1087 E HA -0.368 3.982 4.350 -0.000 0.000 0.259 1087 E C 0.864 177.438 176.600 -0.044 0.000 1.206 1087 E CA 1.575 57.946 56.400 -0.047 0.000 0.728 1087 E CB -0.443 29.248 29.700 -0.016 0.000 1.332 1087 E HN 1.226 nan 8.360 nan 0.000 0.433 1088 D N -0.856 119.510 120.400 -0.057 0.000 2.265 1088 D HA -0.274 4.366 4.640 -0.000 0.000 0.165 1088 D C 0.118 176.391 176.300 -0.044 0.000 1.190 1088 D CA 2.127 56.098 54.000 -0.049 0.000 1.121 1088 D CB -1.232 39.545 40.800 -0.037 0.000 1.158 1088 D HN 0.680 nan 8.370 nan 0.000 0.481 1089 Q N 1.163 120.938 119.800 -0.041 0.000 2.584 1089 Q HA 0.190 4.530 4.340 -0.000 0.000 0.218 1089 Q C -0.659 175.309 176.000 -0.054 0.000 1.079 1089 Q CA 0.237 56.017 55.803 -0.037 0.000 1.008 1089 Q CB 0.537 29.259 28.738 -0.027 0.000 1.267 1089 Q HN 0.314 nan 8.270 nan 0.000 0.586 1090 K N 2.148 122.519 120.400 -0.048 0.000 2.668 1090 K HA 0.257 4.577 4.320 -0.000 0.000 0.246 1090 K C -1.395 175.175 176.600 -0.050 0.000 0.976 1090 K CA -0.264 55.987 56.287 -0.061 0.000 0.902 1090 K CB 1.682 34.158 32.500 -0.041 0.000 1.172 1090 K HN 0.585 nan 8.250 nan 0.000 0.452 1091 E N 2.075 122.224 120.200 -0.085 0.000 2.283 1091 E HA 0.123 4.473 4.350 -0.000 0.000 0.278 1091 E C -0.857 175.742 176.600 -0.002 0.000 1.027 1091 E CA -0.146 56.229 56.400 -0.042 0.000 0.843 1091 E CB 1.580 31.250 29.700 -0.050 0.000 1.062 1091 E HN 0.402 nan 8.360 nan 0.000 0.401 1092 E N 1.836 122.078 120.200 0.069 0.000 2.277 1092 E HA 0.571 4.920 4.350 -0.000 0.000 0.266 1092 E C -1.864 174.840 176.600 0.173 0.000 0.901 1092 E CA -0.928 55.543 56.400 0.119 0.000 0.782 1092 E CB 2.239 31.982 29.700 0.072 0.000 1.228 1092 E HN 0.202 nan 8.360 nan 0.000 0.424 1093 V N 3.160 123.205 119.914 0.219 0.000 2.851 1093 V HA 0.191 4.311 4.120 -0.000 0.000 0.290 1093 V C -1.786 174.425 176.094 0.195 0.000 1.330 1093 V CA -0.563 61.861 62.300 0.207 0.000 0.944 1093 V CB 1.777 33.750 31.823 0.250 0.000 1.090 1093 V HN 0.798 nan 8.190 nan 0.000 0.436 1094 Q N 4.403 124.280 119.800 0.128 0.000 2.279 1094 Q HA 0.567 4.907 4.340 -0.000 0.000 0.256 1094 Q C -1.280 174.785 176.000 0.109 0.000 0.937 1094 Q CA -0.624 55.238 55.803 0.098 0.000 0.933 1094 Q CB 1.671 30.445 28.738 0.059 0.000 1.189 1094 Q HN 0.839 nan 8.270 nan 0.000 0.417 1095 L N 5.346 126.649 121.223 0.133 0.000 2.287 1095 L HA 0.401 4.741 4.340 -0.000 0.000 0.287 1095 L C -1.786 175.092 176.870 0.014 0.000 1.022 1095 L CA -0.565 54.335 54.840 0.101 0.000 0.814 1095 L CB 0.995 43.163 42.059 0.183 0.000 1.217 1095 L HN 0.511 nan 8.230 nan 0.000 0.420 1096 L N 6.695 127.880 121.223 -0.063 0.000 2.333 1096 L HA 0.567 4.907 4.340 -0.000 0.000 0.280 1096 L C -0.323 176.284 176.870 -0.439 0.000 1.004 1096 L CA -0.578 54.108 54.840 -0.255 0.000 0.820 1096 L CB 1.566 43.476 42.059 -0.248 0.000 1.247 1096 L HN 0.316 nan 8.230 nan 0.000 0.416 1097 V N 4.002 123.619 119.914 -0.496 0.000 2.483 1097 V HA 0.581 4.701 4.120 -0.000 0.000 0.295 1097 V C -0.175 175.550 176.094 -0.616 0.000 1.035 1097 V CA -0.407 61.658 62.300 -0.391 0.000 0.896 1097 V CB 1.662 33.395 31.823 -0.149 0.000 0.986 1097 V HN 0.463 nan 8.190 nan 0.000 0.447 1098 F N 1.215 121.264 119.950 0.164 0.000 2.661 1098 F HA 0.938 5.465 4.527 -0.000 0.000 0.347 1098 F C 0.673 176.610 175.800 0.228 0.000 1.086 1098 F CA -0.895 57.215 58.000 0.182 0.000 1.016 1098 F CB 1.987 41.117 39.000 0.217 0.000 1.368 1098 F HN 0.609 nan 8.300 nan 0.000 0.505 1099 G N 0.599 109.566 108.800 0.278 0.000 2.746 1099 G HA2 0.616 4.576 3.960 -0.000 0.000 0.297 1099 G HA3 0.616 4.576 3.960 -0.000 0.000 0.297 1099 G C -2.382 172.361 174.900 -0.263 0.000 1.426 1099 G CA -0.569 44.569 45.100 0.063 0.000 0.989 1099 G HN 0.579 nan 8.290 nan 0.000 0.520 1100 L N 1.892 122.851 121.223 -0.439 0.000 2.381 1100 L HA 0.777 5.117 4.340 -0.000 0.000 0.274 1100 L C 0.007 176.758 176.870 -0.198 0.000 0.988 1100 L CA -0.737 53.842 54.840 -0.435 0.000 0.824 1100 L CB 2.503 44.119 42.059 -0.739 0.000 1.263 1100 L HN 0.825 nan 8.230 nan 0.000 0.410 1101 T N 0.489 114.951 114.554 -0.154 0.000 2.903 1101 T HA 0.790 5.140 4.350 -0.000 0.000 0.299 1101 T C -0.486 174.141 174.700 -0.122 0.000 1.093 1101 T CA -0.683 61.355 62.100 -0.104 0.000 1.002 1101 T CB 2.088 70.913 68.868 -0.071 0.000 1.127 1101 T HN 0.603 nan 8.240 nan 0.000 0.488 1102 A N 2.501 125.251 122.820 -0.117 0.000 2.304 1102 A HA 0.517 4.836 4.320 -0.000 0.000 0.301 1102 A C 1.637 179.157 177.584 -0.107 0.000 1.132 1102 A CA -0.548 51.404 52.037 -0.142 0.000 0.819 1102 A CB 0.302 19.205 19.000 -0.162 0.000 1.094 1102 A HN 1.011 nan 8.150 nan 0.000 0.492 1103 N N 0.946 119.580 118.700 -0.109 0.000 2.091 1103 N HA -0.140 4.600 4.740 -0.000 0.000 0.193 1103 N C 0.583 176.053 175.510 -0.067 0.000 1.021 1103 N CA 1.976 54.978 53.050 -0.080 0.000 0.862 1103 N CB -0.280 38.162 38.487 -0.076 0.000 1.018 1103 N HN 0.583 nan 8.380 nan 0.000 0.429 1104 S N -1.068 114.588 115.700 -0.074 0.000 2.500 1104 S HA 0.277 4.747 4.470 -0.000 0.000 0.301 1104 S C -0.692 173.870 174.600 -0.064 0.000 1.092 1104 S CA -0.736 57.427 58.200 -0.061 0.000 1.030 1104 S CB 1.783 64.952 63.200 -0.052 0.000 1.031 1104 S HN 0.087 nan 8.310 nan 0.000 0.483 1105 D N 2.547 122.911 120.400 -0.060 0.000 2.342 1105 D HA 0.264 4.904 4.640 -0.000 0.000 0.221 1105 D C 0.402 176.651 176.300 -0.085 0.000 1.101 1105 D CA 0.384 54.348 54.000 -0.061 0.000 0.837 1105 D CB 0.488 41.256 40.800 -0.053 0.000 0.938 1105 D HN 0.504 nan 8.370 nan 0.000 0.508 1106 T N -1.341 113.157 114.554 -0.093 0.000 2.883 1106 T HA 0.240 4.590 4.350 -0.000 0.000 0.284 1106 T C -0.646 174.008 174.700 -0.077 0.000 1.041 1106 T CA -0.682 61.317 62.100 -0.168 0.000 1.007 1106 T CB 0.680 69.458 68.868 -0.150 0.000 1.220 1106 T HN -0.031 nan 8.240 nan 0.000 0.552 1107 H N 1.085 120.156 119.070 0.002 0.000 2.790 1107 H HA 0.388 4.944 4.556 -0.000 0.000 0.358 1107 H C -0.195 175.138 175.328 0.009 0.000 1.103 1107 H CA 0.105 56.160 56.048 0.011 0.000 1.426 1107 H CB 0.081 29.855 29.762 0.020 0.000 1.424 1107 H HN 0.307 nan 8.280 nan 0.000 0.599 1108 L N 2.568 123.881 121.223 0.150 0.000 2.333 1108 L HA 0.232 4.572 4.340 -0.000 0.000 0.269 1108 L C -0.143 176.780 176.870 0.087 0.000 1.010 1108 L CA -0.961 53.931 54.840 0.086 0.000 0.818 1108 L CB 1.415 43.506 42.059 0.054 0.000 1.306 1108 L HN 0.183 nan 8.230 nan 0.000 0.430 1109 L N 0.918 122.180 121.223 0.065 0.000 2.488 1109 L HA 0.324 4.664 4.340 -0.000 0.000 0.249 1109 L C 0.209 177.131 176.870 0.086 0.000 1.151 1109 L CA 0.002 54.883 54.840 0.069 0.000 0.806 1109 L CB 0.415 42.488 42.059 0.023 0.000 1.261 1109 L HN 0.524 nan 8.230 nan 0.000 0.484 1110 Q N -0.185 119.687 119.800 0.120 0.000 2.327 1110 Q HA 0.435 4.775 4.340 -0.000 0.000 0.254 1110 Q C 0.802 176.854 176.000 0.086 0.000 0.952 1110 Q CA 0.621 56.502 55.803 0.130 0.000 0.884 1110 Q CB 0.605 29.469 28.738 0.209 0.000 1.224 1110 Q HN 0.836 nan 8.270 nan 0.000 0.422 1111 G N 1.105 109.952 108.800 0.077 0.000 2.184 1111 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.264 1111 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.264 1111 G C 0.001 174.924 174.900 0.039 0.000 0.975 1111 G CA -0.073 45.060 45.100 0.055 0.000 0.642 1111 G HN 0.528 nan 8.290 nan 0.000 0.536 1112 Q N 0.244 120.069 119.800 0.041 0.000 2.256 1112 Q HA 0.592 4.931 4.340 -0.000 0.000 0.232 1112 Q C -0.031 175.983 176.000 0.023 0.000 0.965 1112 Q CA -0.187 55.631 55.803 0.025 0.000 0.908 1112 Q CB 1.302 30.053 28.738 0.021 0.000 1.209 1112 Q HN 0.270 nan 8.270 nan 0.000 0.489 1113 S N 1.003 116.707 115.700 0.005 0.000 2.586 1113 S HA 0.407 4.877 4.470 -0.000 0.000 0.274 1113 S C -0.650 173.931 174.600 -0.032 0.000 1.281 1113 S CA -0.647 57.551 58.200 -0.004 0.000 1.035 1113 S CB 0.624 63.818 63.200 -0.011 0.000 0.962 1113 S HN 0.337 nan 8.310 nan 0.000 0.512 1114 L N 2.801 123.992 121.223 -0.054 0.000 2.333 1114 L HA 0.576 4.915 4.340 -0.000 0.000 0.280 1114 L C -0.506 176.281 176.870 -0.138 0.000 1.004 1114 L CA 0.170 54.929 54.840 -0.134 0.000 0.820 1114 L CB 1.648 43.557 42.059 -0.251 0.000 1.247 1114 L HN 0.622 nan 8.230 nan 0.000 0.416 1115 T N 6.279 120.748 114.554 -0.141 0.000 2.892 1115 T HA 0.511 4.861 4.350 -0.000 0.000 0.311 1115 T C -0.444 174.171 174.700 -0.141 0.000 1.033 1115 T CA -0.316 61.714 62.100 -0.117 0.000 0.991 1115 T CB 0.360 69.181 68.868 -0.077 0.000 0.981 1115 T HN 0.377 nan 8.240 nan 0.000 0.457 1116 L N 3.309 124.438 121.223 -0.158 0.000 2.312 1116 L HA 0.542 4.882 4.340 -0.000 0.000 0.281 1116 L C 0.492 177.289 176.870 -0.121 0.000 1.070 1116 L CA -0.604 54.139 54.840 -0.162 0.000 0.805 1116 L CB 1.214 43.160 42.059 -0.189 0.000 1.174 1116 L HN 0.497 nan 8.230 nan 0.000 0.434 1117 T N 3.608 118.091 114.554 -0.118 0.000 2.855 1117 T HA 0.494 4.844 4.350 -0.000 0.000 0.281 1117 T C -0.654 173.977 174.700 -0.115 0.000 1.007 1117 T CA -0.445 61.598 62.100 -0.095 0.000 1.009 1117 T CB 2.095 70.921 68.868 -0.070 0.000 0.983 1117 T HN 0.237 nan 8.240 nan 0.000 0.455 1118 L N 2.910 124.076 121.223 -0.096 0.000 2.280 1118 L HA 0.496 4.835 4.340 -0.000 0.000 0.287 1118 L C -0.004 176.856 176.870 -0.016 0.000 1.023 1118 L CA -0.396 54.385 54.840 -0.099 0.000 0.819 1118 L CB 1.026 43.014 42.059 -0.119 0.000 1.212 1118 L HN 0.641 nan 8.230 nan 0.000 0.420 1119 E N 3.176 123.385 120.200 0.015 0.000 2.259 1119 E HA 0.601 4.951 4.350 -0.000 0.000 0.281 1119 E C -1.109 175.594 176.600 0.171 0.000 1.027 1119 E CA -0.231 56.208 56.400 0.065 0.000 0.838 1119 E CB 0.784 30.509 29.700 0.041 0.000 1.066 1119 E HN 0.788 nan 8.360 nan 0.000 0.401 1120 S N 4.159 119.956 115.700 0.161 0.000 2.607 1120 S HA 0.531 5.001 4.470 -0.000 0.000 0.273 1120 S C -2.634 172.028 174.600 0.103 0.000 1.148 1120 S CA -1.211 57.131 58.200 0.237 0.000 0.833 1120 S CB 1.655 65.078 63.200 0.371 0.000 1.130 1120 S HN 0.524 nan 8.310 nan 0.000 0.470 1121 P HA 0.460 nan 4.420 nan 0.000 0.276 1121 P C -2.933 174.396 177.300 0.050 0.000 1.244 1121 P CA -1.558 61.554 63.100 0.020 0.000 0.801 1121 P CB -0.895 30.786 31.700 -0.033 0.000 1.006 1122 P HA 0.250 nan 4.420 nan 0.000 0.271 1122 P C 0.929 178.251 177.300 0.036 0.000 1.216 1122 P CA 0.695 63.816 63.100 0.034 0.000 0.771 1122 P CB 0.282 31.995 31.700 0.021 0.000 0.864 1123 G N 1.665 110.491 108.800 0.043 0.000 2.604 1123 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.205 1123 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.205 1123 G C 0.351 175.286 174.900 0.059 0.000 1.186 1123 G CA 0.119 45.245 45.100 0.042 0.000 0.753 1123 G HN 0.857 nan 8.290 nan 0.000 0.526 1124 S N 0.186 115.938 115.700 0.087 0.000 2.572 1124 S HA 0.628 5.098 4.470 -0.000 0.000 0.279 1124 S C 0.056 174.722 174.600 0.111 0.000 1.341 1124 S CA 0.971 59.246 58.200 0.124 0.000 1.043 1124 S CB 1.761 65.092 63.200 0.218 0.000 0.887 1124 S HN 1.051 nan 8.310 nan 0.000 0.516 1125 S N 3.698 119.449 115.700 0.085 0.000 2.539 1125 S HA 0.493 4.963 4.470 -0.000 0.000 0.235 1125 S C -2.527 172.084 174.600 0.018 0.000 1.326 1125 S CA -0.892 57.337 58.200 0.047 0.000 1.183 1125 S CB 0.839 64.058 63.200 0.032 0.000 1.073 1125 S HN 0.790 nan 8.310 nan 0.000 0.480 1126 P HA 0.517 nan 4.420 nan 0.000 0.285 1126 P C -0.950 176.290 177.300 -0.100 0.000 1.269 1126 P CA -0.639 62.396 63.100 -0.107 0.000 0.844 1126 P CB 1.364 32.865 31.700 -0.332 0.000 1.094 1127 S N 0.326 115.973 115.700 -0.087 0.000 2.475 1127 S HA 0.608 5.078 4.470 -0.000 0.000 0.298 1127 S C -0.051 174.505 174.600 -0.073 0.000 1.119 1127 S CA -0.625 57.537 58.200 -0.062 0.000 1.085 1127 S CB 0.780 63.962 63.200 -0.031 0.000 1.028 1127 S HN 0.229 nan 8.310 nan 0.000 0.489 1128 V N 2.198 122.076 119.914 -0.059 0.000 2.975 1128 V HA 0.681 4.801 4.120 -0.000 0.000 0.318 1128 V C -0.152 175.939 176.094 -0.005 0.000 1.077 1128 V CA -0.819 61.455 62.300 -0.044 0.000 1.000 1128 V CB 1.448 33.236 31.823 -0.058 0.000 1.066 1128 V HN 1.028 nan 8.190 nan 0.000 0.452 1129 Q N 0.527 120.339 119.800 0.021 0.000 2.268 1129 Q HA 0.557 4.897 4.340 -0.000 0.000 0.266 1129 Q C -1.967 174.080 176.000 0.079 0.000 1.006 1129 Q CA -0.351 55.477 55.803 0.043 0.000 0.824 1129 Q CB 2.114 30.871 28.738 0.032 0.000 1.306 1129 Q HN 0.883 nan 8.270 nan 0.000 0.424 1130 c N 2.402 121.070 118.600 0.114 0.000 2.614 1130 c HA 0.791 5.361 4.570 -0.000 0.000 0.320 1130 c C -0.788 173.380 174.090 0.131 0.000 1.200 1130 c CA -0.654 55.791 56.329 0.193 0.000 1.700 1130 c CB 1.766 44.479 42.510 0.338 0.000 2.275 1130 c HN 0.931 nan 8.230 nan 0.000 0.492 1131 R N 1.281 121.812 120.500 0.053 0.000 2.515 1131 R HA 0.527 4.867 4.340 -0.000 0.000 0.291 1131 R C -0.168 175.828 176.300 -0.506 0.000 1.046 1131 R CA 0.145 56.139 56.100 -0.177 0.000 0.914 1131 R CB 1.609 31.848 30.300 -0.101 0.000 1.191 1131 R HN 0.997 nan 8.270 nan 0.000 0.435 1132 S N 3.565 118.653 115.700 -1.020 0.000 2.655 1132 S HA 0.367 4.837 4.470 -0.000 0.000 0.265 1132 S C -1.787 172.402 174.600 -0.686 0.000 1.240 1132 S CA -1.070 56.197 58.200 -1.555 0.000 0.986 1132 S CB 1.242 63.357 63.200 -1.810 0.000 0.985 1132 S HN 0.500 nan 8.310 nan 0.000 0.562 1133 P HA -0.095 nan 4.420 nan 0.000 0.219 1133 P C 1.310 178.494 177.300 -0.193 0.000 1.146 1133 P CA 1.138 64.089 63.100 -0.248 0.000 0.808 1133 P CB -0.085 31.524 31.700 -0.152 0.000 0.779 1134 R N -1.660 118.711 120.500 -0.216 0.000 2.300 1134 R HA 0.278 4.618 4.340 -0.000 0.000 0.199 1134 R C 1.322 177.538 176.300 -0.141 0.000 0.920 1134 R CA 1.180 57.195 56.100 -0.142 0.000 1.046 1134 R CB -0.425 29.809 30.300 -0.110 0.000 0.984 1134 R HN 0.175 nan 8.270 nan 0.000 0.493 1135 G N 1.172 109.855 108.800 -0.195 0.000 2.428 1135 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.199 1135 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.199 1135 G C -0.254 174.546 174.900 -0.166 0.000 1.005 1135 G CA -0.204 44.804 45.100 -0.153 0.000 0.671 1135 G HN 0.298 nan 8.290 nan 0.000 0.485 1136 K N 1.947 122.233 120.400 -0.191 0.000 2.510 1136 K HA 0.067 4.387 4.320 -0.000 0.000 0.272 1136 K C -0.312 176.208 176.600 -0.133 0.000 1.025 1136 K CA 0.619 56.818 56.287 -0.146 0.000 1.134 1136 K CB -0.094 32.319 32.500 -0.145 0.000 0.827 1136 K HN 0.319 nan 8.250 nan 0.000 0.485 1137 N N 4.861 123.540 118.700 -0.035 0.000 2.354 1137 N HA 0.385 5.125 4.740 -0.000 0.000 0.287 1137 N C -0.819 174.724 175.510 0.056 0.000 1.016 1137 N CA -0.595 52.459 53.050 0.006 0.000 0.871 1137 N CB 0.986 39.470 38.487 -0.005 0.000 1.299 1137 N HN 0.527 nan 8.380 nan 0.000 0.482 1138 I N -0.772 119.857 120.570 0.099 0.000 3.145 1138 I HA 0.605 4.774 4.170 -0.000 0.000 0.313 1138 I C -0.687 175.470 176.117 0.067 0.000 1.122 1138 I CA -0.855 60.498 61.300 0.087 0.000 0.987 1138 I CB 1.996 40.064 38.000 0.114 0.000 1.236 1138 I HN 0.539 nan 8.210 nan 0.000 0.453 1139 Q N 1.565 121.389 119.800 0.041 0.000 2.687 1139 Q HA 0.800 5.139 4.340 -0.000 0.000 0.295 1139 Q C -0.966 175.039 176.000 0.008 0.000 0.920 1139 Q CA -0.663 55.153 55.803 0.022 0.000 0.766 1139 Q CB 2.380 31.128 28.738 0.017 0.000 1.467 1139 Q HN 1.256 nan 8.270 nan 0.000 0.415 1140 G N -0.718 108.078 108.800 -0.006 0.000 2.399 1140 G HA2 0.443 4.403 3.960 -0.000 0.000 0.256 1140 G HA3 0.443 4.403 3.960 -0.000 0.000 0.256 1140 G C -0.431 174.455 174.900 -0.024 0.000 1.236 1140 G CA 0.038 45.130 45.100 -0.012 0.000 0.914 1140 G HN 0.907 nan 8.290 nan 0.000 0.482 1141 G N -0.356 108.429 108.800 -0.024 0.000 2.606 1141 G HA2 0.397 4.356 3.960 -0.000 0.000 0.213 1141 G HA3 0.397 4.356 3.960 -0.000 0.000 0.213 1141 G C 1.374 176.251 174.900 -0.038 0.000 2.020 1141 G CA 1.391 46.474 45.100 -0.029 0.000 0.814 1141 G HN 0.782 nan 8.290 nan 0.000 0.685 1142 K N -0.243 120.141 120.400 -0.026 0.000 2.007 1142 K HA 0.046 4.366 4.320 -0.000 0.000 0.206 1142 K C 0.889 177.465 176.600 -0.040 0.000 1.047 1142 K CA 1.388 57.658 56.287 -0.027 0.000 0.937 1142 K CB -0.547 31.945 32.500 -0.013 0.000 0.718 1142 K HN 0.313 nan 8.250 nan 0.000 0.438 1143 T N 0.672 115.206 114.554 -0.034 0.000 2.791 1143 T HA 0.527 4.877 4.350 -0.000 0.000 0.288 1143 T C -1.130 173.548 174.700 -0.037 0.000 0.999 1143 T CA -0.893 61.182 62.100 -0.040 0.000 0.952 1143 T CB 0.326 69.174 68.868 -0.033 0.000 0.938 1143 T HN 0.019 nan 8.240 nan 0.000 0.444 1144 L N 4.052 125.247 121.223 -0.046 0.000 2.322 1144 L HA 0.748 5.087 4.340 -0.000 0.000 0.279 1144 L C 0.232 177.077 176.870 -0.041 0.000 1.036 1144 L CA -0.261 54.560 54.840 -0.031 0.000 0.807 1144 L CB 2.001 44.046 42.059 -0.024 0.000 1.226 1144 L HN 0.661 nan 8.230 nan 0.000 0.433 1145 S N 1.746 117.435 115.700 -0.018 0.000 2.614 1145 S HA 0.678 5.147 4.470 -0.000 0.000 0.275 1145 S C -1.178 173.427 174.600 0.008 0.000 1.161 1145 S CA -0.557 57.629 58.200 -0.023 0.000 0.969 1145 S CB 1.234 64.422 63.200 -0.020 0.000 1.059 1145 S HN 0.241 nan 8.310 nan 0.000 0.482 1146 V N 4.548 124.467 119.914 0.008 0.000 2.439 1146 V HA 0.403 4.523 4.120 -0.000 0.000 0.282 1146 V C 1.391 177.506 176.094 0.035 0.000 1.039 1146 V CA -0.097 62.236 62.300 0.055 0.000 0.913 1146 V CB 1.545 33.441 31.823 0.122 0.000 0.983 1146 V HN 1.017 nan 8.190 nan 0.000 0.460 1147 S N 3.337 119.062 115.700 0.041 0.000 2.345 1147 S HA 0.030 4.500 4.470 -0.000 0.000 0.219 1147 S C 0.678 175.299 174.600 0.034 0.000 1.031 1147 S CA 1.077 59.294 58.200 0.029 0.000 0.984 1147 S CB 0.082 63.298 63.200 0.027 0.000 0.874 1147 S HN 0.805 nan 8.310 nan 0.000 0.451 1148 Q N 1.374 121.204 119.800 0.050 0.000 2.303 1148 Q HA 0.356 4.696 4.340 -0.000 0.000 0.267 1148 Q C -1.594 174.454 176.000 0.080 0.000 1.011 1148 Q CA -0.715 55.121 55.803 0.055 0.000 0.740 1148 Q CB 1.655 30.422 28.738 0.048 0.000 1.250 1148 Q HN 0.204 nan 8.270 nan 0.000 0.458 1149 L N 2.471 123.748 121.223 0.089 0.000 2.485 1149 L HA 0.091 4.431 4.340 -0.000 0.000 0.275 1149 L C 0.664 177.601 176.870 0.111 0.000 1.207 1149 L CA 1.027 55.943 54.840 0.125 0.000 0.855 1149 L CB 0.089 42.219 42.059 0.119 0.000 1.114 1149 L HN 0.586 nan 8.230 nan 0.000 0.485 1150 E N 1.917 122.187 120.200 0.116 0.000 2.212 1150 E HA 0.090 4.440 4.350 -0.000 0.000 0.270 1150 E C 0.815 177.466 176.600 0.085 0.000 0.956 1150 E CA -0.832 55.620 56.400 0.085 0.000 0.825 1150 E CB 1.961 31.695 29.700 0.056 0.000 1.167 1150 E HN 0.390 nan 8.360 nan 0.000 0.400 1151 L N 2.769 124.031 121.223 0.065 0.000 2.064 1151 L HA -0.278 4.062 4.340 -0.000 0.000 0.216 1151 L C 1.591 178.482 176.870 0.036 0.000 1.077 1151 L CA 2.162 57.030 54.840 0.047 0.000 0.766 1151 L CB -0.455 41.608 42.059 0.006 0.000 0.890 1151 L HN 0.459 nan 8.230 nan 0.000 0.435 1152 Q N -0.375 119.435 119.800 0.017 0.000 2.515 1152 Q HA -0.074 4.266 4.340 -0.000 0.000 0.212 1152 Q C 1.315 177.308 176.000 -0.010 0.000 0.970 1152 Q CA 0.788 56.588 55.803 -0.005 0.000 0.941 1152 Q CB -0.257 28.467 28.738 -0.024 0.000 0.998 1152 Q HN 0.569 nan 8.270 nan 0.000 0.518 1153 D N -0.860 119.566 120.400 0.044 0.000 2.349 1153 D HA -0.012 4.628 4.640 -0.000 0.000 0.215 1153 D C 0.039 176.446 176.300 0.177 0.000 1.016 1153 D CA 0.244 54.293 54.000 0.081 0.000 0.870 1153 D CB 0.171 41.134 40.800 0.271 0.000 0.917 1153 D HN 0.036 nan 8.370 nan 0.000 0.524 1154 S N -0.150 115.624 115.700 0.124 0.000 2.510 1154 S HA 0.449 4.919 4.470 -0.000 0.000 0.279 1154 S C 0.585 175.248 174.600 0.104 0.000 1.284 1154 S CA 0.460 58.739 58.200 0.132 0.000 1.059 1154 S CB 0.451 63.696 63.200 0.075 0.000 0.901 1154 S HN 0.435 nan 8.310 nan 0.000 0.491 1155 G N 3.631 112.521 108.800 0.151 0.000 2.233 1155 G HA2 0.034 3.994 3.960 -0.000 0.000 0.162 1155 G HA3 0.034 3.994 3.960 -0.000 0.000 0.162 1155 G C -0.793 174.219 174.900 0.187 0.000 1.327 1155 G CA -0.300 44.870 45.100 0.117 0.000 1.187 1155 G HN 0.755 nan 8.290 nan 0.000 0.479 1156 T N 1.039 115.675 114.554 0.136 0.000 2.771 1156 T HA 0.541 4.890 4.350 -0.000 0.000 0.281 1156 T C -1.202 173.609 174.700 0.185 0.000 0.982 1156 T CA 0.112 62.319 62.100 0.179 0.000 0.978 1156 T CB 1.034 69.967 68.868 0.108 0.000 0.930 1156 T HN 0.408 nan 8.240 nan 0.000 0.447 1157 W N 2.458 123.778 121.300 0.033 0.000 2.361 1157 W HA 0.427 5.087 4.660 -0.000 0.000 0.309 1157 W C 0.394 176.941 176.519 0.047 0.000 1.122 1157 W CA -0.466 56.898 57.345 0.033 0.000 1.208 1157 W CB 0.914 30.390 29.460 0.028 0.000 1.246 1157 W HN 0.431 nan 8.180 nan 0.000 0.490 1158 T N 3.503 118.176 114.554 0.199 0.000 2.799 1158 T HA 0.438 4.788 4.350 -0.000 0.000 0.286 1158 T C -0.764 174.054 174.700 0.197 0.000 0.973 1158 T CA -0.246 61.955 62.100 0.168 0.000 1.035 1158 T CB 0.538 69.457 68.868 0.085 0.000 0.932 1158 T HN 0.341 nan 8.240 nan 0.000 0.469 1159 c N 3.274 122.006 118.600 0.221 0.000 2.381 1159 c HA 0.574 5.144 4.570 -0.000 0.000 0.328 1159 c C 0.413 174.644 174.090 0.236 0.000 1.190 1159 c CA -0.765 55.688 56.329 0.206 0.000 1.369 1159 c CB 0.900 43.512 42.510 0.170 0.000 2.029 1159 c HN 0.879 nan 8.230 nan 0.000 0.448 1160 T N 3.273 117.918 114.554 0.152 0.000 2.758 1160 T HA 0.455 4.804 4.350 -0.000 0.000 0.285 1160 T C -0.082 174.672 174.700 0.090 0.000 0.981 1160 T CA -0.239 61.941 62.100 0.133 0.000 0.965 1160 T CB 1.055 69.967 68.868 0.074 0.000 0.927 1160 T HN 0.419 nan 8.240 nan 0.000 0.448 1161 V N 5.124 125.103 119.914 0.108 0.000 2.465 1161 V HA 0.407 4.527 4.120 -0.000 0.000 0.279 1161 V C 0.116 176.180 176.094 -0.050 0.000 1.045 1161 V CA -0.830 61.451 62.300 -0.032 0.000 0.938 1161 V CB 1.387 33.133 31.823 -0.128 0.000 0.986 1161 V HN 0.717 nan 8.190 nan 0.000 0.467 1162 L N 4.892 126.069 121.223 -0.076 0.000 2.280 1162 L HA 0.671 5.011 4.340 -0.000 0.000 0.287 1162 L C -0.632 176.209 176.870 -0.049 0.000 1.023 1162 L CA -0.319 54.499 54.840 -0.036 0.000 0.819 1162 L CB 1.395 43.444 42.059 -0.016 0.000 1.212 1162 L HN 0.768 nan 8.230 nan 0.000 0.420 1163 Q N 4.226 124.033 119.800 0.011 0.000 2.285 1163 Q HA 0.336 4.676 4.340 -0.000 0.000 0.269 1163 Q C -0.497 175.559 176.000 0.094 0.000 1.030 1163 Q CA -0.356 55.488 55.803 0.068 0.000 0.788 1163 Q CB 1.490 30.339 28.738 0.185 0.000 1.266 1163 Q HN 0.646 nan 8.270 nan 0.000 0.438 1164 N N 3.331 122.077 118.700 0.078 0.000 2.727 1164 N HA -0.261 4.479 4.740 -0.000 0.000 0.249 1164 N C -1.026 174.517 175.510 0.054 0.000 1.048 1164 N CA 1.524 54.614 53.050 0.067 0.000 0.714 1164 N CB -1.144 37.391 38.487 0.081 0.000 0.959 1164 N HN 0.833 nan 8.380 nan 0.000 0.544 1165 Q N -4.306 115.520 119.800 0.042 0.000 2.494 1165 Q HA -0.269 4.071 4.340 -0.000 0.000 0.266 1165 Q C -0.277 175.746 176.000 0.038 0.000 1.053 1165 Q CA 1.744 57.567 55.803 0.034 0.000 1.029 1165 Q CB -1.120 27.637 28.738 0.031 0.000 1.423 1165 Q HN 0.628 nan 8.270 nan 0.000 0.516 1166 K N 1.181 121.610 120.400 0.049 0.000 2.422 1166 K HA 0.523 4.843 4.320 -0.000 0.000 0.251 1166 K C -1.368 175.266 176.600 0.057 0.000 0.933 1166 K CA -0.856 55.463 56.287 0.054 0.000 0.798 1166 K CB 1.196 33.738 32.500 0.071 0.000 1.238 1166 K HN 0.182 nan 8.250 nan 0.000 0.428 1167 K N 1.683 122.111 120.400 0.047 0.000 2.371 1167 K HA 0.652 4.972 4.320 -0.000 0.000 0.251 1167 K C -1.389 175.235 176.600 0.040 0.000 0.934 1167 K CA -1.020 55.293 56.287 0.044 0.000 0.798 1167 K CB 2.231 34.749 32.500 0.030 0.000 1.204 1167 K HN 0.258 nan 8.250 nan 0.000 0.427 1168 V N 1.091 121.035 119.914 0.049 0.000 2.815 1168 V HA 0.388 4.507 4.120 -0.000 0.000 0.314 1168 V C -1.053 175.015 176.094 -0.042 0.000 1.064 1168 V CA -0.583 61.709 62.300 -0.015 0.000 0.952 1168 V CB 1.777 33.593 31.823 -0.011 0.000 1.020 1168 V HN 0.989 nan 8.190 nan 0.000 0.439 1169 E N 3.503 123.615 120.200 -0.146 0.000 2.227 1169 E HA 0.538 4.888 4.350 -0.000 0.000 0.268 1169 E C -1.928 174.541 176.600 -0.218 0.000 0.907 1169 E CA -0.514 55.847 56.400 -0.064 0.000 0.786 1169 E CB 1.837 31.528 29.700 -0.015 0.000 1.191 1169 E HN 0.564 nan 8.360 nan 0.000 0.411 1170 F N 1.571 121.551 119.950 0.051 0.000 2.577 1170 F HA 0.474 5.001 4.527 -0.000 0.000 0.318 1170 F C -0.287 175.554 175.800 0.069 0.000 1.065 1170 F CA -0.826 57.209 58.000 0.057 0.000 0.929 1170 F CB 2.118 41.152 39.000 0.057 0.000 1.237 1170 F HN 0.224 nan 8.300 nan 0.000 0.468 1171 K N 3.393 123.956 120.400 0.272 0.000 2.545 1171 K HA 0.537 4.857 4.320 -0.000 0.000 0.252 1171 K C -1.571 175.141 176.600 0.185 0.000 0.948 1171 K CA -0.465 55.942 56.287 0.199 0.000 0.827 1171 K CB 1.642 34.221 32.500 0.130 0.000 1.128 1171 K HN 0.321 nan 8.250 nan 0.000 0.429 1172 I N 2.500 123.184 120.570 0.190 0.000 2.355 1172 I HA 0.205 4.374 4.170 -0.000 0.000 0.288 1172 I C -0.479 175.721 176.117 0.138 0.000 0.999 1172 I CA -0.809 60.562 61.300 0.117 0.000 1.163 1172 I CB 1.407 39.421 38.000 0.023 0.000 1.316 1172 I HN 0.534 nan 8.210 nan 0.000 0.454 1173 D N 6.573 127.035 120.400 0.104 0.000 2.336 1173 D HA 0.319 4.959 4.640 -0.000 0.000 0.249 1173 D C 0.032 176.388 176.300 0.093 0.000 1.213 1173 D CA 0.027 54.099 54.000 0.120 0.000 0.870 1173 D CB 0.854 41.712 40.800 0.097 0.000 1.076 1173 D HN 0.141 nan 8.370 nan 0.000 0.483 1174 I N 2.854 123.508 120.570 0.140 0.000 2.437 1174 I HA 0.326 4.496 4.170 -0.000 0.000 0.298 1174 I C 0.013 176.216 176.117 0.142 0.000 0.984 1174 I CA -0.827 60.529 61.300 0.094 0.000 1.214 1174 I CB 1.630 39.660 38.000 0.050 0.000 1.365 1174 I HN 0.039 nan 8.210 nan 0.000 0.469 1175 V N 6.524 126.518 119.914 0.133 0.000 2.487 1175 V HA 0.454 4.574 4.120 -0.000 0.000 0.298 1175 V C -0.243 175.911 176.094 0.100 0.000 1.028 1175 V CA -0.654 61.715 62.300 0.116 0.000 0.860 1175 V CB 2.315 34.218 31.823 0.132 0.000 0.991 1175 V HN 0.426 nan 8.190 nan 0.000 0.427 1176 V N 6.196 126.153 119.914 0.072 0.000 2.409 1176 V HA 0.409 4.529 4.120 -0.000 0.000 0.290 1176 V C -0.045 176.081 176.094 0.053 0.000 1.017 1176 V CA -0.567 61.781 62.300 0.080 0.000 0.841 1176 V CB 1.664 33.552 31.823 0.108 0.000 1.003 1176 V HN 0.659 nan 8.190 nan 0.000 0.426 1177 L N 4.262 125.519 121.223 0.058 0.000 2.455 1177 L HA 0.388 4.728 4.340 -0.000 0.000 0.272 1177 L C 1.196 178.149 176.870 0.137 0.000 1.174 1177 L CA 0.272 55.149 54.840 0.060 0.000 0.869 1177 L CB 0.634 42.735 42.059 0.069 0.000 1.130 1177 L HN 0.812 nan 8.230 nan 0.000 0.474 1178 A N 4.175 127.044 122.820 0.082 0.000 2.398 1178 A HA 0.731 5.051 4.320 -0.000 0.000 0.264 1178 A C -0.280 177.431 177.584 0.212 0.000 1.564 1178 A CA 0.290 52.346 52.037 0.031 0.000 0.828 1178 A CB 0.312 19.272 19.000 -0.067 0.000 1.444 1178 A HN 0.759 nan 8.150 nan 0.000 0.565 1179 F N -5.448 114.500 119.950 -0.004 0.000 3.174 1179 F HA 0.516 5.043 4.527 -0.000 0.000 0.333 1179 F C -0.762 175.038 175.800 -0.001 0.000 1.090 1179 F CA -0.822 57.177 58.000 -0.002 0.000 0.853 1179 F CB 0.157 39.158 39.000 0.002 0.000 1.463 1179 F HN 0.634 nan 8.300 nan 0.000 0.451 1180 Q N 1.328 121.317 119.800 0.316 0.000 2.722 1180 Q HA 0.672 5.011 4.340 -0.000 0.000 0.187 1180 Q C -0.993 175.153 176.000 0.242 0.000 1.110 1180 Q CA 0.200 56.103 55.803 0.168 0.000 0.798 1180 Q CB 0.490 29.301 28.738 0.123 0.000 3.872 1180 Q HN 0.553 nan 8.270 nan 0.000 0.411 1181 K N 0.000 120.495 120.400 0.158 0.000 2.780 1181 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1181 K CA 0.000 56.373 56.287 0.143 0.000 0.838 1181 K CB 0.000 32.546 32.500 0.077 0.000 1.064 1181 K HN 0.000 nan 8.250 nan 0.000 0.543