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 2ny5_1_C 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 0.000 176.631 176.600 0.051 0.000 0.988 1001 K CA 0.000 56.312 56.287 0.042 0.000 0.838 1001 K CB 0.000 32.521 32.500 0.034 0.000 1.064 1002 K N 1.916 122.354 120.400 0.062 0.000 2.276 1002 K HA 0.313 4.632 4.320 -0.000 0.000 0.285 1002 K C -0.639 176.011 176.600 0.083 0.000 1.062 1002 K CA -0.295 56.035 56.287 0.072 0.000 0.918 1002 K CB 1.285 33.835 32.500 0.084 0.000 1.055 1002 K HN 0.024 nan 8.250 nan 0.000 0.477 1003 V N 4.071 124.031 119.914 0.077 0.000 2.495 1003 V HA 0.474 4.593 4.120 -0.000 0.000 0.298 1003 V C -0.301 175.844 176.094 0.085 0.000 1.031 1003 V CA -0.982 61.369 62.300 0.084 0.000 0.871 1003 V CB 2.109 33.980 31.823 0.079 0.000 0.988 1003 V HN 0.362 nan 8.190 nan 0.000 0.432 1004 V N 5.735 125.705 119.914 0.093 0.000 2.638 1004 V HA 0.505 4.625 4.120 -0.000 0.000 0.306 1004 V C -0.455 175.696 176.094 0.095 0.000 1.052 1004 V CA -0.524 61.826 62.300 0.082 0.000 0.885 1004 V CB 2.076 33.941 31.823 0.069 0.000 0.999 1004 V HN 0.650 nan 8.190 nan 0.000 0.424 1005 L N 3.880 125.164 121.223 0.101 0.000 2.309 1005 L HA 0.833 5.173 4.340 -0.000 0.000 0.282 1005 L C 0.694 177.626 176.870 0.103 0.000 1.036 1005 L CA -0.210 54.720 54.840 0.150 0.000 0.806 1005 L CB 1.668 43.852 42.059 0.208 0.000 1.220 1005 L HN 0.771 nan 8.230 nan 0.000 0.429 1006 G N 2.000 110.867 108.800 0.111 0.000 2.511 1006 G HA2 0.628 4.588 3.960 -0.000 0.000 0.318 1006 G HA3 0.628 4.588 3.960 -0.000 0.000 0.318 1006 G C -1.261 173.713 174.900 0.123 0.000 1.210 1006 G CA -0.585 44.556 45.100 0.068 0.000 0.969 1006 G HN 0.478 nan 8.290 nan 0.000 0.484 1007 K N 1.112 121.560 120.400 0.080 0.000 2.345 1007 K HA 0.289 4.609 4.320 -0.000 0.000 0.255 1007 K C -0.311 176.384 176.600 0.158 0.000 0.934 1007 K CA -0.927 55.452 56.287 0.154 0.000 0.801 1007 K CB 2.042 34.532 32.500 -0.016 0.000 1.137 1007 K HN 0.196 nan 8.250 nan 0.000 0.424 1008 K N 1.188 121.722 120.400 0.224 0.000 2.477 1008 K HA -0.142 4.178 4.320 -0.000 0.000 0.275 1008 K C 0.931 177.595 176.600 0.106 0.000 1.054 1008 K CA 1.589 57.959 56.287 0.139 0.000 1.135 1008 K CB 0.155 32.736 32.500 0.134 0.000 0.854 1008 K HN 1.016 nan 8.250 nan 0.000 0.484 1009 G N 2.961 111.798 108.800 0.062 0.000 2.199 1009 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.254 1009 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.254 1009 G C 0.303 175.222 174.900 0.032 0.000 0.982 1009 G CA 0.384 45.510 45.100 0.044 0.000 0.632 1009 G HN 0.642 nan 8.290 nan 0.000 0.529 1010 D N 0.054 120.474 120.400 0.033 0.000 2.506 1010 D HA 0.656 5.296 4.640 -0.000 0.000 0.272 1010 D C 0.214 176.511 176.300 -0.005 0.000 1.214 1010 D CA 0.445 54.453 54.000 0.013 0.000 1.067 1010 D CB 1.066 41.871 40.800 0.007 0.000 1.117 1010 D HN 0.048 nan 8.370 nan 0.000 0.578 1011 T N 0.035 114.579 114.554 -0.017 0.000 2.856 1011 T HA 0.484 4.834 4.350 -0.000 0.000 0.283 1011 T C -0.715 173.960 174.700 -0.042 0.000 1.008 1011 T CA -0.526 61.554 62.100 -0.032 0.000 0.997 1011 T CB 1.792 70.640 68.868 -0.033 0.000 0.992 1011 T HN 0.121 nan 8.240 nan 0.000 0.454 1012 V N 2.059 121.936 119.914 -0.062 0.000 3.001 1012 V HA 0.697 4.817 4.120 -0.000 0.000 0.314 1012 V C -1.232 174.802 176.094 -0.100 0.000 1.099 1012 V CA -0.870 61.388 62.300 -0.070 0.000 0.989 1012 V CB 2.132 33.915 31.823 -0.067 0.000 1.040 1012 V HN 0.961 nan 8.190 nan 0.000 0.434 1013 E N 4.484 124.632 120.200 -0.088 0.000 2.182 1013 E HA 0.476 4.826 4.350 -0.000 0.000 0.258 1013 E C -1.640 174.899 176.600 -0.101 0.000 0.879 1013 E CA -0.571 55.768 56.400 -0.102 0.000 0.754 1013 E CB 1.387 31.051 29.700 -0.061 0.000 1.162 1013 E HN 0.696 nan 8.360 nan 0.000 0.419 1014 L N 4.712 125.819 121.223 -0.192 0.000 2.257 1014 L HA 0.338 4.678 4.340 -0.000 0.000 0.290 1014 L C 0.614 177.486 176.870 0.004 0.000 1.044 1014 L CA -0.694 54.055 54.840 -0.151 0.000 0.810 1014 L CB 1.075 42.899 42.059 -0.392 0.000 1.193 1014 L HN 0.605 nan 8.230 nan 0.000 0.425 1015 T N -0.533 114.109 114.554 0.147 0.000 2.899 1015 T HA 0.449 4.799 4.350 -0.000 0.000 0.284 1015 T C -0.325 174.586 174.700 0.351 0.000 1.004 1015 T CA -0.645 61.574 62.100 0.197 0.000 1.043 1015 T CB 1.790 70.719 68.868 0.102 0.000 1.013 1015 T HN 0.623 nan 8.240 nan 0.000 0.518 1016 c N 2.360 121.124 118.600 0.273 0.000 2.642 1016 c HA 0.687 5.257 4.570 -0.000 0.000 0.344 1016 c C -0.493 173.664 174.090 0.111 0.000 1.110 1016 c CA -0.266 56.187 56.329 0.206 0.000 1.298 1016 c CB 0.703 43.344 42.510 0.218 0.000 1.827 1016 c HN 1.119 nan 8.230 nan 0.000 0.467 1017 T N 4.376 118.979 114.554 0.082 0.000 2.824 1017 T HA 0.728 5.078 4.350 -0.000 0.000 0.282 1017 T C -0.036 174.720 174.700 0.093 0.000 0.993 1017 T CA -0.173 61.950 62.100 0.038 0.000 0.967 1017 T CB 1.601 70.477 68.868 0.013 0.000 0.960 1017 T HN 1.028 nan 8.240 nan 0.000 0.441 1018 A N 1.561 124.459 122.820 0.130 0.000 2.293 1018 A HA 0.627 4.947 4.320 -0.000 0.000 0.302 1018 A C 1.441 179.067 177.584 0.070 0.000 1.119 1018 A CA -0.531 51.599 52.037 0.155 0.000 0.823 1018 A CB 0.787 19.967 19.000 0.300 0.000 1.097 1018 A HN 0.754 nan 8.150 nan 0.000 0.491 1019 S N -0.440 115.292 115.700 0.053 0.000 2.555 1019 S HA 0.003 4.473 4.470 -0.000 0.000 0.230 1019 S C 0.697 175.314 174.600 0.029 0.000 0.978 1019 S CA 1.121 59.339 58.200 0.031 0.000 0.934 1019 S CB -0.511 62.702 63.200 0.022 0.000 0.766 1019 S HN 0.762 nan 8.310 nan 0.000 0.533 1020 Q N -0.293 119.532 119.800 0.042 0.000 2.458 1020 Q HA 0.505 4.845 4.340 -0.000 0.000 0.282 1020 Q C -1.353 174.670 176.000 0.039 0.000 1.106 1020 Q CA -1.123 54.702 55.803 0.036 0.000 0.814 1020 Q CB 0.942 29.703 28.738 0.038 0.000 1.425 1020 Q HN -0.047 nan 8.270 nan 0.000 0.437 1021 K N 1.063 121.479 120.400 0.026 0.000 2.758 1021 K HA 0.284 4.603 4.320 -0.000 0.000 0.250 1021 K C -0.559 176.063 176.600 0.037 0.000 1.268 1021 K CA -0.180 56.117 56.287 0.017 0.000 1.228 1021 K CB 0.336 32.839 32.500 0.005 0.000 1.715 1021 K HN 0.334 nan 8.250 nan 0.000 0.334 1022 K N -0.045 120.397 120.400 0.071 0.000 2.399 1022 K HA 0.370 4.690 4.320 -0.000 0.000 0.260 1022 K C -1.077 175.632 176.600 0.181 0.000 1.049 1022 K CA -0.767 55.579 56.287 0.098 0.000 0.890 1022 K CB 2.062 34.611 32.500 0.083 0.000 1.430 1022 K HN 0.064 nan 8.250 nan 0.000 0.459 1023 S N 2.202 118.019 115.700 0.195 0.000 2.532 1023 S HA 0.419 4.889 4.470 -0.000 0.000 0.318 1023 S C -0.163 174.548 174.600 0.185 0.000 1.083 1023 S CA -0.833 57.545 58.200 0.298 0.000 1.131 1023 S CB -0.595 62.784 63.200 0.299 0.000 0.973 1023 S HN 0.454 nan 8.310 nan 0.000 0.468 1024 I N 1.415 122.065 120.570 0.134 0.000 3.436 1024 I HA 0.584 4.754 4.170 -0.000 0.000 0.296 1024 I C 0.021 176.022 176.117 -0.193 0.000 1.143 1024 I CA -1.446 59.834 61.300 -0.032 0.000 1.009 1024 I CB 1.019 39.001 38.000 -0.031 0.000 1.301 1024 I HN 0.389 nan 8.210 nan 0.000 0.503 1025 Q N 1.418 121.111 119.800 -0.179 0.000 2.337 1025 Q HA 0.332 4.672 4.340 -0.000 0.000 0.270 1025 Q C -1.478 174.346 176.000 -0.293 0.000 1.002 1025 Q CA -0.054 55.609 55.803 -0.234 0.000 0.888 1025 Q CB 0.620 29.264 28.738 -0.157 0.000 1.222 1025 Q HN 0.542 nan 8.270 nan 0.000 0.400 1026 F N 0.912 120.543 119.950 -0.531 0.000 2.626 1026 F HA 0.651 5.178 4.527 -0.000 0.000 0.311 1026 F C -1.789 173.821 175.800 -0.316 0.000 1.088 1026 F CA -0.994 56.684 58.000 -0.538 0.000 0.949 1026 F CB 1.525 39.980 39.000 -0.908 0.000 1.322 1026 F HN 0.613 nan 8.300 nan 0.000 0.461 1027 H N 0.355 119.238 119.070 -0.311 0.000 3.086 1027 H HA 0.378 4.934 4.556 -0.000 0.000 0.353 1027 H C -2.223 173.043 175.328 -0.104 0.000 1.134 1027 H CA -0.728 55.162 56.048 -0.263 0.000 1.248 1027 H CB 1.477 31.112 29.762 -0.212 0.000 1.878 1027 H HN 0.793 nan 8.280 nan 0.000 0.527 1028 W N 4.205 125.620 121.300 0.191 0.000 2.417 1028 W HA 0.514 5.173 4.660 -0.001 0.000 0.317 1028 W C -0.464 176.206 176.519 0.252 0.000 1.121 1028 W CA -0.385 57.095 57.345 0.225 0.000 1.208 1028 W CB 1.237 30.810 29.460 0.189 0.000 1.253 1028 W HN 0.323 nan 8.180 nan 0.000 0.533 1029 K N 1.940 122.608 120.400 0.448 0.000 2.444 1029 K HA 0.381 4.701 4.320 -0.000 0.000 0.252 1029 K C -0.371 176.433 176.600 0.340 0.000 0.993 1029 K CA -1.150 55.325 56.287 0.314 0.000 0.847 1029 K CB 1.756 34.345 32.500 0.147 0.000 1.340 1029 K HN 0.485 nan 8.250 nan 0.000 0.446 1030 N N -1.437 117.383 118.700 0.200 0.000 2.643 1030 N HA 0.060 4.800 4.740 -0.000 0.000 0.305 1030 N C 0.629 176.124 175.510 -0.025 0.000 1.283 1030 N CA -0.469 52.593 53.050 0.021 0.000 0.946 1030 N CB 0.380 38.830 38.487 -0.061 0.000 1.149 1030 N HN 0.470 nan 8.380 nan 0.000 0.600 1031 S N -1.553 114.087 115.700 -0.100 0.000 2.474 1031 S HA -0.063 4.406 4.470 -0.000 0.000 0.235 1031 S C 0.531 175.111 174.600 -0.034 0.000 0.997 1031 S CA 0.408 58.571 58.200 -0.062 0.000 0.949 1031 S CB -0.652 62.499 63.200 -0.082 0.000 0.766 1031 S HN 0.578 nan 8.310 nan 0.000 0.517 1032 N N 1.114 119.798 118.700 -0.027 0.000 2.322 1032 N HA 0.104 4.844 4.740 -0.000 0.000 0.194 1032 N C -0.160 175.349 175.510 -0.003 0.000 1.126 1032 N CA 0.222 53.264 53.050 -0.013 0.000 0.845 1032 N CB 0.104 38.585 38.487 -0.010 0.000 0.976 1032 N HN 0.266 nan 8.380 nan 0.000 0.475 1033 Q N -0.425 119.378 119.800 0.004 0.000 2.460 1033 Q HA -0.167 4.173 4.340 -0.000 0.000 0.248 1033 Q C -0.171 175.837 176.000 0.014 0.000 0.847 1033 Q CA 0.633 56.440 55.803 0.005 0.000 1.214 1033 Q CB -2.035 26.696 28.738 -0.012 0.000 1.523 1033 Q HN 0.513 nan 8.270 nan 0.000 0.602 1034 I N 1.693 122.284 120.570 0.035 0.000 2.471 1034 I HA -0.001 4.168 4.170 -0.000 0.000 0.286 1034 I C 0.916 177.088 176.117 0.092 0.000 1.079 1034 I CA 0.060 61.390 61.300 0.050 0.000 1.398 1034 I CB 0.474 38.508 38.000 0.056 0.000 1.403 1034 I HN -0.162 nan 8.210 nan 0.000 0.530 1035 K N 6.205 126.651 120.400 0.077 0.000 2.412 1035 K HA 0.105 4.425 4.320 -0.000 0.000 0.284 1035 K C 0.653 177.375 176.600 0.204 0.000 1.046 1035 K CA -0.091 56.281 56.287 0.142 0.000 0.999 1035 K CB 0.929 33.485 32.500 0.093 0.000 0.941 1035 K HN 0.478 nan 8.250 nan 0.000 0.474 1036 I N 2.608 123.343 120.570 0.275 0.000 2.512 1036 I HA 0.144 4.314 4.170 -0.000 0.000 0.247 1036 I C 0.617 176.836 176.117 0.170 0.000 1.094 1036 I CA 0.743 62.174 61.300 0.219 0.000 1.427 1036 I CB -0.529 37.621 38.000 0.250 0.000 1.149 1036 I HN 0.571 nan 8.210 nan 0.000 0.438 1037 L N -0.641 120.689 121.223 0.179 0.000 2.700 1037 L HA 0.629 4.969 4.340 -0.000 0.000 0.255 1037 L C -1.268 175.417 176.870 -0.309 0.000 0.933 1037 L CA -0.299 54.548 54.840 0.011 0.000 0.920 1037 L CB 1.809 43.920 42.059 0.088 0.000 1.472 1037 L HN 0.216 nan 8.230 nan 0.000 0.426 1038 G N 1.784 110.152 108.800 -0.720 0.000 2.634 1038 G HA2 0.439 4.398 3.960 -0.000 0.000 0.309 1038 G HA3 0.439 4.398 3.960 -0.000 0.000 0.309 1038 G C -2.026 172.264 174.900 -1.017 0.000 1.299 1038 G CA -0.235 44.051 45.100 -1.357 0.000 0.798 1038 G HN 0.939 nan 8.290 nan 0.000 0.490 1039 N N -0.574 117.413 118.700 -1.188 0.000 2.381 1039 N HA 0.592 5.331 4.740 -0.000 0.000 0.294 1039 N C -1.324 174.009 175.510 -0.294 0.000 1.216 1039 N CA -0.686 52.004 53.050 -0.599 0.000 0.803 1039 N CB 2.249 40.278 38.487 -0.763 0.000 1.372 1039 N HN 0.350 nan 8.380 nan 0.000 0.500 1040 Q N 0.187 119.950 119.800 -0.062 0.000 2.337 1040 Q HA 0.405 4.745 4.340 -0.000 0.000 0.260 1040 Q C 0.579 176.631 176.000 0.087 0.000 0.982 1040 Q CA -0.099 55.718 55.803 0.023 0.000 0.734 1040 Q CB 1.464 30.257 28.738 0.092 0.000 1.272 1040 Q HN 1.060 nan 8.270 nan 0.000 0.461 1041 G N 2.468 111.280 108.800 0.021 0.000 2.629 1041 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.313 1041 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.313 1041 G C 0.571 175.467 174.900 -0.007 0.000 1.217 1041 G CA 0.723 45.822 45.100 -0.002 0.000 0.994 1041 G HN 0.540 nan 8.290 nan 0.000 0.549 1042 S N 0.693 116.285 115.700 -0.180 0.000 2.540 1042 S HA 0.509 4.979 4.470 -0.000 0.000 0.218 1042 S C 0.160 174.702 174.600 -0.096 0.000 0.977 1042 S CA 0.062 58.191 58.200 -0.117 0.000 0.918 1042 S CB 0.164 63.180 63.200 -0.306 0.000 0.806 1042 S HN 0.387 nan 8.310 nan 0.000 0.496 1043 F N 1.323 121.422 119.950 0.247 0.000 2.403 1043 F HA 0.603 5.130 4.527 -0.000 0.000 0.326 1043 F C -0.065 175.902 175.800 0.278 0.000 1.081 1043 F CA -1.728 56.401 58.000 0.216 0.000 1.041 1043 F CB 0.507 39.575 39.000 0.113 0.000 1.234 1043 F HN -0.054 nan 8.300 nan 0.000 0.503 1044 L N 1.970 123.479 121.223 0.478 0.000 2.307 1044 L HA 0.608 4.948 4.340 -0.000 0.000 0.282 1044 L C 0.111 177.091 176.870 0.184 0.000 1.051 1044 L CA 0.033 55.093 54.840 0.366 0.000 0.804 1044 L CB 1.110 43.396 42.059 0.377 0.000 1.197 1044 L HN 0.799 nan 8.230 nan 0.000 0.431 1045 T N 1.485 116.080 114.554 0.068 0.000 2.940 1045 T HA 0.650 5.000 4.350 -0.000 0.000 0.288 1045 T C -0.543 174.168 174.700 0.019 0.000 1.033 1045 T CA -0.920 61.200 62.100 0.034 0.000 1.033 1045 T CB 1.458 70.336 68.868 0.016 0.000 1.079 1045 T HN 0.619 nan 8.240 nan 0.000 0.496 1046 K N 0.770 121.197 120.400 0.045 0.000 2.482 1046 K HA 0.582 4.902 4.320 -0.000 0.000 0.251 1046 K C 0.319 176.964 176.600 0.075 0.000 0.936 1046 K CA -0.994 55.327 56.287 0.057 0.000 0.791 1046 K CB 2.316 34.847 32.500 0.053 0.000 1.213 1046 K HN 0.900 nan 8.250 nan 0.000 0.428 1047 G N 1.705 110.568 108.800 0.105 0.000 2.588 1047 G HA2 0.209 4.169 3.960 -0.000 0.000 0.278 1047 G HA3 0.209 4.169 3.960 -0.000 0.000 0.278 1047 G C -2.008 172.935 174.900 0.072 0.000 1.307 1047 G CA -0.940 44.223 45.100 0.105 0.000 1.016 1047 G HN 0.370 nan 8.290 nan 0.000 0.503 1048 P HA 0.151 nan 4.420 nan 0.000 0.226 1048 P C 0.040 177.369 177.300 0.049 0.000 1.758 1048 P CA -0.189 62.938 63.100 0.045 0.000 0.896 1048 P CB -0.087 31.633 31.700 0.033 0.000 1.784 1049 S N -0.373 115.364 115.700 0.062 0.000 2.654 1049 S HA 0.341 4.810 4.470 -0.000 0.000 0.283 1049 S C 1.166 175.799 174.600 0.056 0.000 1.180 1049 S CA -0.671 57.570 58.200 0.069 0.000 1.021 1049 S CB 1.595 64.855 63.200 0.100 0.000 1.018 1049 S HN -0.067 nan 8.310 nan 0.000 0.532 1050 K N 0.245 120.679 120.400 0.055 0.000 2.442 1050 K HA -0.002 4.318 4.320 -0.000 0.000 0.198 1050 K C 0.942 177.567 176.600 0.041 0.000 1.044 1050 K CA 0.780 57.093 56.287 0.043 0.000 0.948 1050 K CB -0.459 32.066 32.500 0.042 0.000 0.762 1050 K HN 0.427 nan 8.250 nan 0.000 0.472 1051 L N 0.884 122.137 121.223 0.051 0.000 2.375 1051 L HA -0.044 4.296 4.340 -0.000 0.000 0.215 1051 L C 1.790 178.673 176.870 0.020 0.000 1.108 1051 L CA 0.749 55.607 54.840 0.031 0.000 0.830 1051 L CB -0.747 41.328 42.059 0.026 0.000 0.959 1051 L HN 0.238 nan 8.230 nan 0.000 0.457 1052 N N 0.727 119.447 118.700 0.032 0.000 2.217 1052 N HA -0.369 4.371 4.740 -0.000 0.000 0.195 1052 N C 1.577 177.099 175.510 0.020 0.000 0.950 1052 N CA 2.519 55.587 53.050 0.030 0.000 0.910 1052 N CB -0.121 38.386 38.487 0.033 0.000 1.073 1052 N HN 0.343 nan 8.380 nan 0.000 0.663 1053 D N -0.245 120.164 120.400 0.015 0.000 2.144 1053 D HA -0.032 4.608 4.640 -0.000 0.000 0.199 1053 D C 1.426 177.728 176.300 0.004 0.000 0.984 1053 D CA 1.006 55.013 54.000 0.010 0.000 0.834 1053 D CB -0.022 40.783 40.800 0.009 0.000 0.955 1053 D HN 0.400 nan 8.370 nan 0.000 0.465 1054 R N -0.649 119.850 120.500 -0.002 0.000 2.393 1054 R HA 0.452 4.792 4.340 -0.000 0.000 0.244 1054 R C -0.091 176.191 176.300 -0.030 0.000 0.920 1054 R CA -0.190 55.902 56.100 -0.014 0.000 1.076 1054 R CB 1.143 31.434 30.300 -0.015 0.000 1.119 1054 R HN -0.035 nan 8.270 nan 0.000 0.524 1055 A N 0.819 123.625 122.820 -0.024 0.000 2.317 1055 A HA 0.517 4.836 4.320 -0.000 0.000 0.327 1055 A C -0.964 176.613 177.584 -0.012 0.000 1.178 1055 A CA -0.384 51.627 52.037 -0.043 0.000 0.817 1055 A CB 1.141 20.115 19.000 -0.044 0.000 1.189 1055 A HN 0.036 nan 8.150 nan 0.000 0.489 1056 D N -0.491 119.897 120.400 -0.019 0.000 2.643 1056 D HA 0.655 5.295 4.640 -0.000 0.000 0.283 1056 D C -0.444 175.892 176.300 0.061 0.000 1.242 1056 D CA 0.040 54.059 54.000 0.032 0.000 0.863 1056 D CB 2.185 42.993 40.800 0.015 0.000 1.382 1056 D HN 0.507 nan 8.370 nan 0.000 0.444 1057 S N -0.374 115.414 115.700 0.147 0.000 2.874 1057 S HA 0.686 5.156 4.470 -0.000 0.000 0.318 1057 S C -1.176 173.494 174.600 0.117 0.000 1.109 1057 S CA -0.589 57.749 58.200 0.230 0.000 0.878 1057 S CB 1.141 64.693 63.200 0.587 0.000 1.307 1057 S HN 0.366 nan 8.310 nan 0.000 0.592 1058 R N 1.041 121.612 120.500 0.118 0.000 2.487 1058 R HA 0.320 4.660 4.340 -0.000 0.000 0.288 1058 R C 1.023 177.098 176.300 -0.374 0.000 1.394 1058 R CA -0.359 55.688 56.100 -0.089 0.000 1.155 1058 R CB 0.290 30.561 30.300 -0.048 0.000 1.156 1058 R HN 0.742 nan 8.270 nan 0.000 0.553 1059 R N 0.638 120.690 120.500 -0.748 0.000 2.316 1059 R HA -0.020 4.320 4.340 -0.000 0.000 0.202 1059 R C 0.397 176.257 176.300 -0.733 0.000 1.029 1059 R CA 1.407 56.593 56.100 -1.523 0.000 1.018 1059 R CB 0.124 29.547 30.300 -1.461 0.000 0.888 1059 R HN 0.331 nan 8.270 nan 0.000 0.471 1060 S N 0.223 115.686 115.700 -0.395 0.000 2.650 1060 S HA 0.163 4.633 4.470 -0.000 0.000 0.219 1060 S C 1.385 175.901 174.600 -0.140 0.000 0.960 1060 S CA -0.030 58.043 58.200 -0.213 0.000 0.925 1060 S CB 0.058 63.168 63.200 -0.151 0.000 0.775 1060 S HN 0.363 nan 8.310 nan 0.000 0.525 1061 L N -1.689 119.448 121.223 -0.143 0.000 3.039 1061 L HA 0.338 4.677 4.340 -0.000 0.000 0.269 1061 L C 1.381 178.242 176.870 -0.015 0.000 1.169 1061 L CA -0.225 54.570 54.840 -0.074 0.000 0.986 1061 L CB -0.076 41.934 42.059 -0.082 0.000 1.377 1061 L HN 0.274 nan 8.230 nan 0.000 0.575 1062 W N 1.663 122.871 121.300 -0.153 0.000 2.342 1062 W HA -0.170 4.490 4.660 -0.000 0.000 0.297 1062 W C 1.886 178.356 176.519 -0.083 0.000 1.213 1062 W CA 0.674 57.942 57.345 -0.128 0.000 1.251 1062 W CB -0.682 28.881 29.460 0.172 0.000 1.136 1062 W HN 0.201 nan 8.180 nan 0.000 0.526 1063 D N -0.690 119.817 120.400 0.179 0.000 2.348 1063 D HA -0.097 4.543 4.640 -0.000 0.000 0.216 1063 D C 1.512 177.829 176.300 0.027 0.000 0.970 1063 D CA 0.907 54.971 54.000 0.108 0.000 0.889 1063 D CB -0.143 40.702 40.800 0.075 0.000 0.912 1063 D HN 0.202 nan 8.370 nan 0.000 0.524 1064 Q N -0.504 119.275 119.800 -0.035 0.000 2.319 1064 Q HA 0.250 4.589 4.340 -0.000 0.000 0.202 1064 Q C 1.050 176.965 176.000 -0.142 0.000 0.896 1064 Q CA 0.196 55.956 55.803 -0.072 0.000 0.942 1064 Q CB 0.502 29.193 28.738 -0.077 0.000 1.083 1064 Q HN 0.281 nan 8.270 nan 0.000 0.510 1065 G N 0.528 109.182 108.800 -0.244 0.000 2.136 1065 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.242 1065 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.242 1065 G C -0.193 174.214 174.900 -0.821 0.000 0.989 1065 G CA 0.076 44.938 45.100 -0.397 0.000 0.682 1065 G HN 0.405 nan 8.290 nan 0.000 0.522 1066 N N -0.455 117.712 118.700 -0.889 0.000 2.424 1066 N HA 0.656 5.396 4.740 -0.000 0.000 0.271 1066 N C -0.754 174.243 175.510 -0.856 0.000 0.985 1066 N CA -0.685 51.949 53.050 -0.694 0.000 0.921 1066 N CB 0.664 38.987 38.487 -0.274 0.000 1.149 1066 N HN 0.122 nan 8.380 nan 0.000 0.492 1067 F N 2.623 122.478 119.950 -0.158 0.000 2.523 1067 F HA 0.352 4.879 4.527 -0.000 0.000 0.322 1067 F C -2.137 173.639 175.800 -0.040 0.000 1.361 1067 F CA -1.846 55.882 58.000 -0.454 0.000 1.151 1067 F CB 0.745 38.912 39.000 -1.388 0.000 1.391 1067 F HN 0.220 nan 8.300 nan 0.000 0.566 1068 P HA 0.147 nan 4.420 nan 0.000 0.274 1068 P C -0.806 176.528 177.300 0.056 0.000 1.237 1068 P CA -0.365 62.833 63.100 0.164 0.000 0.793 1068 P CB 2.363 34.100 31.700 0.060 0.000 0.977 1069 L N 2.873 123.900 121.223 -0.327 0.000 2.295 1069 L HA 0.427 4.767 4.340 -0.000 0.000 0.281 1069 L C -0.858 175.781 176.870 -0.385 0.000 1.018 1069 L CA -0.581 53.896 54.840 -0.605 0.000 0.841 1069 L CB -0.030 41.120 42.059 -1.515 0.000 1.218 1069 L HN 0.112 nan 8.230 nan 0.000 0.424 1070 I N 6.324 126.769 120.570 -0.208 0.000 2.325 1070 I HA 0.341 4.511 4.170 -0.000 0.000 0.291 1070 I C -0.173 175.847 176.117 -0.161 0.000 1.019 1070 I CA 0.214 61.421 61.300 -0.155 0.000 1.302 1070 I CB 0.978 38.930 38.000 -0.080 0.000 1.401 1070 I HN 0.450 nan 8.210 nan 0.000 0.485 1071 I N 7.386 127.853 120.570 -0.172 0.000 2.355 1071 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 1071 I C 0.107 176.172 176.117 -0.086 0.000 0.999 1071 I CA -0.798 60.416 61.300 -0.143 0.000 1.163 1071 I CB 0.928 38.814 38.000 -0.190 0.000 1.316 1071 I HN 0.585 nan 8.210 nan 0.000 0.454 1072 K N 5.431 125.795 120.400 -0.059 0.000 2.132 1072 K HA 0.341 4.661 4.320 -0.000 0.000 0.241 1072 K C 0.419 177.005 176.600 -0.023 0.000 1.000 1072 K CA -0.655 55.611 56.287 -0.036 0.000 0.911 1072 K CB 0.918 33.402 32.500 -0.027 0.000 1.093 1072 K HN 0.648 nan 8.250 nan 0.000 0.460 1073 N N 0.728 119.421 118.700 -0.011 0.000 2.707 1073 N HA -0.185 4.555 4.740 -0.000 0.000 0.253 1073 N C -0.954 174.557 175.510 0.003 0.000 0.998 1073 N CA -0.075 52.975 53.050 -0.000 0.000 0.751 1073 N CB -0.640 37.848 38.487 0.001 0.000 0.920 1073 N HN 0.505 nan 8.380 nan 0.000 0.539 1074 L N 0.736 121.960 121.223 0.002 0.000 2.593 1074 L HA -0.052 4.288 4.340 -0.000 0.000 0.287 1074 L C 0.852 177.732 176.870 0.017 0.000 1.243 1074 L CA 1.076 55.919 54.840 0.005 0.000 0.890 1074 L CB 0.273 42.337 42.059 0.008 0.000 1.134 1074 L HN 0.172 nan 8.230 nan 0.000 0.502 1075 K N 2.976 123.384 120.400 0.013 0.000 2.295 1075 K HA 0.339 4.659 4.320 -0.000 0.000 0.239 1075 K C 0.686 177.288 176.600 0.004 0.000 0.991 1075 K CA -1.022 55.273 56.287 0.013 0.000 0.845 1075 K CB 1.835 34.342 32.500 0.012 0.000 1.197 1075 K HN 0.255 nan 8.250 nan 0.000 0.441 1076 I N 1.900 122.467 120.570 -0.006 0.000 2.361 1076 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 1076 I C 1.987 178.086 176.117 -0.030 0.000 1.133 1076 I CA 1.411 62.690 61.300 -0.035 0.000 1.413 1076 I CB -0.176 37.803 38.000 -0.036 0.000 1.073 1076 I HN 0.594 nan 8.210 nan 0.000 0.424 1077 E N 0.276 120.472 120.200 -0.007 0.000 2.160 1077 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 1077 E C 1.475 178.088 176.600 0.020 0.000 0.991 1077 E CA 1.220 57.622 56.400 0.002 0.000 0.810 1077 E CB -0.750 28.956 29.700 0.010 0.000 0.742 1077 E HN 0.522 nan 8.360 nan 0.000 0.466 1078 D N 1.408 121.831 120.400 0.038 0.000 2.311 1078 D HA -0.060 4.580 4.640 -0.000 0.000 0.212 1078 D C 0.169 176.546 176.300 0.128 0.000 0.972 1078 D CA 0.526 54.584 54.000 0.098 0.000 0.887 1078 D CB -0.208 40.635 40.800 0.072 0.000 0.915 1078 D HN -0.037 nan 8.370 nan 0.000 0.497 1079 S N 1.275 116.996 115.700 0.034 0.000 2.546 1079 S HA 0.153 4.622 4.470 -0.000 0.000 0.290 1079 S C 0.109 174.688 174.600 -0.036 0.000 1.262 1079 S CA 0.245 58.444 58.200 -0.001 0.000 1.083 1079 S CB 0.784 63.936 63.200 -0.081 0.000 0.859 1079 S HN 0.205 nan 8.310 nan 0.000 0.495 1080 D N 0.353 120.704 120.400 -0.081 0.000 2.809 1080 D HA 0.258 4.898 4.640 -0.000 0.000 0.336 1080 D C -1.314 174.780 176.300 -0.343 0.000 1.367 1080 D CA -0.352 53.489 54.000 -0.264 0.000 0.815 1080 D CB 1.173 41.708 40.800 -0.442 0.000 1.381 1080 D HN 0.333 nan 8.370 nan 0.000 0.471 1081 T N 1.344 115.663 114.554 -0.390 0.000 2.770 1081 T HA 0.536 4.886 4.350 -0.000 0.000 0.283 1081 T C -0.872 173.638 174.700 -0.317 0.000 0.988 1081 T CA -0.206 61.755 62.100 -0.232 0.000 0.957 1081 T CB 0.135 68.954 68.868 -0.083 0.000 0.930 1081 T HN 0.115 nan 8.240 nan 0.000 0.443 1082 Y N 2.546 122.946 120.300 0.167 0.000 2.341 1082 Y HA 0.616 5.166 4.550 -0.000 0.000 0.337 1082 Y C 0.034 176.140 175.900 0.344 0.000 1.014 1082 Y CA -1.165 57.108 58.100 0.289 0.000 1.111 1082 Y CB 0.973 39.628 38.460 0.324 0.000 1.194 1082 Y HN 0.457 nan 8.280 nan 0.000 0.462 1083 I N 2.920 123.736 120.570 0.410 0.000 2.406 1083 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 1083 I C -0.838 175.199 176.117 -0.133 0.000 0.999 1083 I CA -0.431 60.946 61.300 0.128 0.000 1.124 1083 I CB 1.527 39.560 38.000 0.056 0.000 1.289 1083 I HN 0.590 nan 8.210 nan 0.000 0.441 1084 c N 6.654 124.938 118.600 -0.527 0.000 2.239 1084 c HA 0.454 5.023 4.570 -0.000 0.000 0.325 1084 c C 0.067 173.893 174.090 -0.440 0.000 1.231 1084 c CA -0.359 55.389 56.329 -0.969 0.000 1.652 1084 c CB -0.750 40.844 42.510 -1.528 0.000 2.284 1084 c HN 0.768 nan 8.230 nan 0.000 0.499 1085 E N 3.911 123.928 120.200 -0.304 0.000 2.146 1085 E HA 0.574 4.924 4.350 -0.000 0.000 0.282 1085 E C -0.756 175.744 176.600 -0.167 0.000 0.989 1085 E CA -0.293 56.002 56.400 -0.175 0.000 0.799 1085 E CB 1.943 31.575 29.700 -0.112 0.000 1.088 1085 E HN 0.534 nan 8.360 nan 0.000 0.397 1086 V N 2.809 122.634 119.914 -0.148 0.000 3.000 1086 V HA 0.097 4.217 4.120 -0.000 0.000 0.300 1086 V C -0.890 175.144 176.094 -0.100 0.000 1.251 1086 V CA -0.573 61.635 62.300 -0.154 0.000 0.972 1086 V CB 1.728 33.429 31.823 -0.203 0.000 1.065 1086 V HN 0.949 nan 8.190 nan 0.000 0.431 1087 E N 3.628 123.773 120.200 -0.092 0.000 2.162 1087 E HA -0.287 4.063 4.350 -0.000 0.000 0.209 1087 E C 0.074 176.646 176.600 -0.046 0.000 1.328 1087 E CA 1.206 57.573 56.400 -0.055 0.000 0.712 1087 E CB -1.629 28.053 29.700 -0.030 0.000 1.107 1087 E HN 1.262 nan 8.360 nan 0.000 0.347 1088 D N 0.201 120.568 120.400 -0.055 0.000 2.990 1088 D HA -0.219 4.421 4.640 -0.000 0.000 0.245 1088 D C -1.007 175.268 176.300 -0.042 0.000 1.120 1088 D CA 1.997 55.969 54.000 -0.046 0.000 0.838 1088 D CB -0.641 40.138 40.800 -0.035 0.000 1.000 1088 D HN 0.728 nan 8.370 nan 0.000 0.420 1089 Q N 1.015 120.784 119.800 -0.052 0.000 2.646 1089 Q HA 0.167 4.506 4.340 -0.000 0.000 0.260 1089 Q C -1.663 174.299 176.000 -0.064 0.000 0.975 1089 Q CA -0.615 55.160 55.803 -0.046 0.000 0.936 1089 Q CB 0.847 29.564 28.738 -0.035 0.000 1.591 1089 Q HN 0.252 nan 8.270 nan 0.000 0.412 1090 K N 2.759 123.126 120.400 -0.055 0.000 2.394 1090 K HA 0.412 4.732 4.320 -0.000 0.000 0.260 1090 K C -0.865 175.701 176.600 -0.057 0.000 0.967 1090 K CA -0.448 55.799 56.287 -0.068 0.000 0.855 1090 K CB 1.680 34.152 32.500 -0.048 0.000 1.101 1090 K HN 0.432 nan 8.250 nan 0.000 0.433 1091 E N 2.403 122.548 120.200 -0.092 0.000 2.200 1091 E HA 0.084 4.434 4.350 -0.000 0.000 0.283 1091 E C -0.870 175.723 176.600 -0.012 0.000 1.015 1091 E CA -0.248 56.121 56.400 -0.051 0.000 0.819 1091 E CB 1.439 31.099 29.700 -0.068 0.000 1.081 1091 E HN 0.402 nan 8.360 nan 0.000 0.397 1092 E N 2.721 122.950 120.200 0.049 0.000 2.187 1092 E HA 0.423 4.773 4.350 -0.000 0.000 0.268 1092 E C -1.750 174.936 176.600 0.144 0.000 0.896 1092 E CA -0.713 55.744 56.400 0.096 0.000 0.766 1092 E CB 1.958 31.694 29.700 0.060 0.000 1.142 1092 E HN 0.222 nan 8.360 nan 0.000 0.408 1093 V N 4.288 124.334 119.914 0.219 0.000 2.733 1093 V HA 0.327 4.446 4.120 -0.000 0.000 0.306 1093 V C -1.336 174.886 176.094 0.214 0.000 1.084 1093 V CA -0.521 61.909 62.300 0.218 0.000 0.905 1093 V CB 1.919 33.903 31.823 0.269 0.000 1.010 1093 V HN 0.796 nan 8.190 nan 0.000 0.424 1094 Q N 4.113 124.001 119.800 0.147 0.000 2.241 1094 Q HA 0.615 4.955 4.340 -0.000 0.000 0.254 1094 Q C -1.709 174.372 176.000 0.136 0.000 0.917 1094 Q CA -0.763 55.108 55.803 0.113 0.000 0.919 1094 Q CB 1.887 30.666 28.738 0.067 0.000 1.237 1094 Q HN 0.782 nan 8.270 nan 0.000 0.434 1095 L N 4.726 126.036 121.223 0.144 0.000 2.356 1095 L HA 0.435 4.775 4.340 -0.000 0.000 0.277 1095 L C -1.906 174.994 176.870 0.049 0.000 0.996 1095 L CA -0.583 54.339 54.840 0.136 0.000 0.822 1095 L CB 1.528 43.731 42.059 0.241 0.000 1.256 1095 L HN 0.542 nan 8.230 nan 0.000 0.413 1096 L N 6.475 127.699 121.223 0.002 0.000 2.333 1096 L HA 0.577 4.916 4.340 -0.000 0.000 0.280 1096 L C -0.439 176.265 176.870 -0.277 0.000 1.004 1096 L CA -0.576 54.163 54.840 -0.169 0.000 0.820 1096 L CB 1.670 43.640 42.059 -0.147 0.000 1.247 1096 L HN 0.297 nan 8.230 nan 0.000 0.416 1097 V N 4.228 123.916 119.914 -0.376 0.000 2.435 1097 V HA 0.536 4.655 4.120 -0.000 0.000 0.290 1097 V C -0.326 175.497 176.094 -0.452 0.000 1.030 1097 V CA -0.454 61.694 62.300 -0.253 0.000 0.881 1097 V CB 1.534 33.306 31.823 -0.086 0.000 0.983 1097 V HN 0.421 nan 8.190 nan 0.000 0.445 1098 F N 1.789 121.844 119.950 0.174 0.000 2.561 1098 F HA 0.863 5.389 4.527 -0.000 0.000 0.321 1098 F C 0.689 176.626 175.800 0.228 0.000 1.065 1098 F CA -0.615 57.501 58.000 0.194 0.000 0.934 1098 F CB 2.284 41.444 39.000 0.267 0.000 1.215 1098 F HN 0.593 nan 8.300 nan 0.000 0.471 1099 G N 1.109 110.033 108.800 0.207 0.000 2.563 1099 G HA2 0.711 4.671 3.960 -0.000 0.000 0.302 1099 G HA3 0.711 4.671 3.960 -0.000 0.000 0.302 1099 G C -2.343 172.358 174.900 -0.331 0.000 1.301 1099 G CA -0.786 44.302 45.100 -0.021 0.000 0.965 1099 G HN 0.709 nan 8.290 nan 0.000 0.480 1100 L N 1.535 122.447 121.223 -0.519 0.000 2.528 1100 L HA 0.722 5.062 4.340 -0.000 0.000 0.267 1100 L C -0.171 176.539 176.870 -0.267 0.000 0.961 1100 L CA -0.435 54.101 54.840 -0.507 0.000 0.866 1100 L CB 2.223 43.729 42.059 -0.923 0.000 1.248 1100 L HN 0.874 nan 8.230 nan 0.000 0.404 1101 T N 1.412 115.862 114.554 -0.174 0.000 2.883 1101 T HA 0.896 5.246 4.350 -0.000 0.000 0.296 1101 T C -0.297 174.331 174.700 -0.121 0.000 1.117 1101 T CA -0.446 61.584 62.100 -0.116 0.000 1.006 1101 T CB 1.871 70.692 68.868 -0.079 0.000 1.191 1101 T HN 0.674 nan 8.240 nan 0.000 0.508 1102 A N 1.493 124.246 122.820 -0.112 0.000 2.279 1102 A HA 0.513 4.833 4.320 -0.000 0.000 0.303 1102 A C 1.592 179.117 177.584 -0.098 0.000 1.108 1102 A CA -0.620 51.338 52.037 -0.131 0.000 0.830 1102 A CB 0.321 19.232 19.000 -0.150 0.000 1.106 1102 A HN 0.985 nan 8.150 nan 0.000 0.493 1103 N N 0.257 118.898 118.700 -0.099 0.000 2.223 1103 N HA -0.066 4.674 4.740 -0.000 0.000 0.185 1103 N C 0.315 175.789 175.510 -0.061 0.000 1.016 1103 N CA 1.442 54.448 53.050 -0.073 0.000 0.863 1103 N CB -0.039 38.407 38.487 -0.070 0.000 0.983 1103 N HN 0.330 nan 8.380 nan 0.000 0.429 1104 S N -0.772 114.890 115.700 -0.064 0.000 2.632 1104 S HA 0.192 4.662 4.470 -0.000 0.000 0.289 1104 S C -0.090 174.478 174.600 -0.053 0.000 1.115 1104 S CA -0.655 57.513 58.200 -0.053 0.000 0.889 1104 S CB 2.357 65.529 63.200 -0.048 0.000 1.116 1104 S HN 0.102 nan 8.310 nan 0.000 0.486 1105 D N 0.820 121.190 120.400 -0.051 0.000 2.216 1105 D HA 0.088 4.728 4.640 -0.000 0.000 0.208 1105 D C 0.950 177.210 176.300 -0.067 0.000 0.960 1105 D CA 0.974 54.944 54.000 -0.050 0.000 0.861 1105 D CB 0.203 40.973 40.800 -0.050 0.000 0.985 1105 D HN 0.434 nan 8.370 nan 0.000 0.493 1106 T N -0.507 113.989 114.554 -0.098 0.000 2.810 1106 T HA 0.135 4.485 4.350 -0.000 0.000 0.277 1106 T C -0.182 174.465 174.700 -0.088 0.000 0.973 1106 T CA -0.571 61.411 62.100 -0.197 0.000 0.949 1106 T CB 0.300 69.050 68.868 -0.196 0.000 1.075 1106 T HN 0.056 nan 8.240 nan 0.000 0.537 1107 H N 0.984 120.052 119.070 -0.003 0.000 2.707 1107 H HA 0.377 4.932 4.556 -0.000 0.000 0.359 1107 H C -0.002 175.327 175.328 0.002 0.000 1.113 1107 H CA -0.169 55.882 56.048 0.005 0.000 1.422 1107 H CB 0.079 29.851 29.762 0.017 0.000 1.443 1107 H HN 0.342 nan 8.280 nan 0.000 0.591 1108 L N 2.142 123.450 121.223 0.142 0.000 2.334 1108 L HA 0.245 4.585 4.340 -0.000 0.000 0.272 1108 L C -0.253 176.663 176.870 0.076 0.000 1.020 1108 L CA -1.027 53.858 54.840 0.075 0.000 0.812 1108 L CB 1.148 43.234 42.059 0.045 0.000 1.264 1108 L HN 0.155 nan 8.230 nan 0.000 0.439 1109 L N 1.067 122.319 121.223 0.049 0.000 2.399 1109 L HA 0.333 4.672 4.340 -0.000 0.000 0.265 1109 L C 0.148 177.054 176.870 0.060 0.000 1.089 1109 L CA -0.078 54.787 54.840 0.042 0.000 0.802 1109 L CB 0.965 43.017 42.059 -0.012 0.000 1.180 1109 L HN 0.507 nan 8.230 nan 0.000 0.454 1110 Q N 0.901 120.758 119.800 0.096 0.000 2.330 1110 Q HA 0.353 4.693 4.340 -0.000 0.000 0.279 1110 Q C 0.915 176.960 176.000 0.074 0.000 1.024 1110 Q CA 0.897 56.772 55.803 0.120 0.000 0.900 1110 Q CB 0.278 29.148 28.738 0.220 0.000 1.221 1110 Q HN 0.909 nan 8.270 nan 0.000 0.396 1111 G N 1.611 110.454 108.800 0.072 0.000 2.179 1111 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 1111 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 1111 G C 0.002 174.921 174.900 0.033 0.000 0.977 1111 G CA -0.101 45.029 45.100 0.050 0.000 0.641 1111 G HN 0.550 nan 8.290 nan 0.000 0.533 1112 Q N 0.259 120.079 119.800 0.033 0.000 2.193 1112 Q HA 0.635 4.975 4.340 -0.000 0.000 0.246 1112 Q C 0.114 176.126 176.000 0.019 0.000 0.959 1112 Q CA -0.287 55.527 55.803 0.018 0.000 0.904 1112 Q CB 1.383 30.128 28.738 0.011 0.000 1.238 1112 Q HN 0.291 nan 8.270 nan 0.000 0.469 1113 S N 0.760 116.462 115.700 0.004 0.000 2.652 1113 S HA 0.505 4.974 4.470 -0.000 0.000 0.270 1113 S C -0.750 173.833 174.600 -0.030 0.000 1.243 1113 S CA -0.636 57.561 58.200 -0.004 0.000 0.999 1113 S CB 0.656 63.850 63.200 -0.010 0.000 0.973 1113 S HN 0.395 nan 8.310 nan 0.000 0.544 1114 L N 1.807 122.999 121.223 -0.051 0.000 2.439 1114 L HA 0.510 4.850 4.340 -0.000 0.000 0.270 1114 L C -0.967 175.832 176.870 -0.118 0.000 0.972 1114 L CA 0.069 54.838 54.840 -0.119 0.000 0.836 1114 L CB 1.765 43.696 42.059 -0.213 0.000 1.255 1114 L HN 0.637 nan 8.230 nan 0.000 0.404 1115 T N 6.243 120.728 114.554 -0.116 0.000 2.791 1115 T HA 0.580 4.929 4.350 -0.000 0.000 0.288 1115 T C -0.287 174.338 174.700 -0.125 0.000 0.999 1115 T CA -0.275 61.766 62.100 -0.098 0.000 0.952 1115 T CB 0.607 69.435 68.868 -0.066 0.000 0.938 1115 T HN 0.418 nan 8.240 nan 0.000 0.444 1116 L N 3.178 124.322 121.223 -0.132 0.000 2.312 1116 L HA 0.547 4.887 4.340 -0.000 0.000 0.281 1116 L C 0.434 177.245 176.870 -0.098 0.000 1.070 1116 L CA -0.600 54.159 54.840 -0.135 0.000 0.805 1116 L CB 1.090 43.061 42.059 -0.147 0.000 1.174 1116 L HN 0.522 nan 8.230 nan 0.000 0.434 1117 T N 3.793 118.287 114.554 -0.100 0.000 2.812 1117 T HA 0.455 4.805 4.350 -0.000 0.000 0.282 1117 T C -0.610 174.034 174.700 -0.093 0.000 0.990 1117 T CA -0.413 61.640 62.100 -0.077 0.000 0.960 1117 T CB 1.690 70.523 68.868 -0.059 0.000 0.948 1117 T HN 0.242 nan 8.240 nan 0.000 0.438 1118 L N 3.156 124.335 121.223 -0.074 0.000 2.289 1118 L HA 0.546 4.886 4.340 -0.000 0.000 0.285 1118 L C 0.093 176.963 176.870 0.001 0.000 1.049 1118 L CA -0.194 54.603 54.840 -0.071 0.000 0.804 1118 L CB 0.982 43.004 42.059 -0.061 0.000 1.195 1118 L HN 0.603 nan 8.230 nan 0.000 0.428 1119 E N 2.618 122.834 120.200 0.026 0.000 2.179 1119 E HA 0.614 4.964 4.350 -0.000 0.000 0.275 1119 E C -1.280 175.402 176.600 0.137 0.000 0.945 1119 E CA -0.448 55.986 56.400 0.056 0.000 0.792 1119 E CB 1.203 30.915 29.700 0.019 0.000 1.125 1119 E HN 0.767 nan 8.360 nan 0.000 0.397 1120 S N 3.463 119.221 115.700 0.097 0.000 2.588 1120 S HA 0.526 4.996 4.470 -0.000 0.000 0.275 1120 S C -2.605 171.983 174.600 -0.020 0.000 1.130 1120 S CA -1.171 57.080 58.200 0.086 0.000 0.855 1120 S CB 1.751 65.090 63.200 0.232 0.000 1.116 1120 S HN 0.498 nan 8.310 nan 0.000 0.472 1121 P HA 0.359 nan 4.420 nan 0.000 0.274 1121 P C -2.880 174.409 177.300 -0.019 0.000 1.231 1121 P CA -1.416 61.638 63.100 -0.076 0.000 0.790 1121 P CB -0.979 30.644 31.700 -0.129 0.000 0.951 1122 P HA 0.200 nan 4.420 nan 0.000 0.267 1122 P C 0.388 177.693 177.300 0.008 0.000 1.205 1122 P CA 0.915 64.017 63.100 0.002 0.000 0.765 1122 P CB -0.049 31.649 31.700 -0.003 0.000 0.828 1123 G N 1.880 110.693 108.800 0.021 0.000 2.689 1123 G HA2 0.138 4.098 3.960 -0.000 0.000 0.273 1123 G HA3 0.138 4.098 3.960 -0.000 0.000 0.273 1123 G C -0.318 174.606 174.900 0.041 0.000 1.062 1123 G CA -0.072 45.044 45.100 0.026 0.000 1.279 1123 G HN 1.032 nan 8.290 nan 0.000 0.547 1124 S N -1.426 114.312 115.700 0.063 0.000 2.551 1124 S HA 0.562 5.032 4.470 -0.000 0.000 0.325 1124 S C -0.679 173.990 174.600 0.115 0.000 0.963 1124 S CA 0.026 58.284 58.200 0.097 0.000 0.876 1124 S CB 1.127 64.404 63.200 0.128 0.000 1.132 1124 S HN 1.346 nan 8.310 nan 0.000 0.458 1125 S N 4.458 120.212 115.700 0.091 0.000 2.423 1125 S HA 0.701 5.170 4.470 -0.000 0.000 0.317 1125 S C -2.304 172.335 174.600 0.064 0.000 1.065 1125 S CA -0.802 57.441 58.200 0.072 0.000 1.111 1125 S CB 0.506 63.733 63.200 0.046 0.000 0.968 1125 S HN 0.707 nan 8.310 nan 0.000 0.474 1126 P HA 0.501 nan 4.420 nan 0.000 0.290 1126 P C -1.118 176.157 177.300 -0.042 0.000 1.283 1126 P CA -0.790 62.292 63.100 -0.030 0.000 0.869 1126 P CB 1.257 32.863 31.700 -0.156 0.000 1.100 1127 S N 0.239 115.907 115.700 -0.054 0.000 2.525 1127 S HA 0.573 5.042 4.470 -0.000 0.000 0.290 1127 S C -0.088 174.480 174.600 -0.052 0.000 1.152 1127 S CA -0.596 57.582 58.200 -0.036 0.000 1.072 1127 S CB 0.975 64.164 63.200 -0.018 0.000 1.027 1127 S HN 0.239 nan 8.310 nan 0.000 0.500 1128 V N 2.384 122.279 119.914 -0.032 0.000 2.680 1128 V HA 0.616 4.735 4.120 -0.000 0.000 0.309 1128 V C -0.453 175.647 176.094 0.010 0.000 1.052 1128 V CA -0.743 61.545 62.300 -0.021 0.000 0.908 1128 V CB 1.703 33.507 31.823 -0.030 0.000 1.001 1128 V HN 0.894 nan 8.190 nan 0.000 0.431 1129 Q N 2.074 121.892 119.800 0.030 0.000 2.275 1129 Q HA 0.534 4.873 4.340 -0.000 0.000 0.258 1129 Q C -1.745 174.303 176.000 0.079 0.000 0.960 1129 Q CA -0.290 55.541 55.803 0.046 0.000 0.801 1129 Q CB 1.899 30.655 28.738 0.030 0.000 1.302 1129 Q HN 0.897 nan 8.270 nan 0.000 0.433 1130 c N 2.593 121.263 118.600 0.116 0.000 2.435 1130 c HA 0.746 5.316 4.570 -0.000 0.000 0.333 1130 c C -0.403 173.772 174.090 0.141 0.000 1.202 1130 c CA -0.630 55.813 56.329 0.190 0.000 1.830 1130 c CB 1.408 44.110 42.510 0.320 0.000 2.326 1130 c HN 0.870 nan 8.230 nan 0.000 0.507 1131 R N 1.350 121.895 120.500 0.074 0.000 2.532 1131 R HA 0.522 4.862 4.340 -0.000 0.000 0.297 1131 R C -0.057 175.986 176.300 -0.427 0.000 0.984 1131 R CA 0.111 56.131 56.100 -0.133 0.000 0.884 1131 R CB 1.561 31.807 30.300 -0.090 0.000 1.182 1131 R HN 0.974 nan 8.270 nan 0.000 0.442 1132 S N 3.667 118.820 115.700 -0.911 0.000 2.645 1132 S HA 0.329 4.798 4.470 -0.000 0.000 0.266 1132 S C -1.747 172.450 174.600 -0.672 0.000 1.258 1132 S CA -1.062 56.253 58.200 -1.476 0.000 0.990 1132 S CB 1.188 63.343 63.200 -1.742 0.000 0.967 1132 S HN 0.534 nan 8.310 nan 0.000 0.556 1133 P HA -0.057 nan 4.420 nan 0.000 0.222 1133 P C 1.204 178.388 177.300 -0.195 0.000 1.147 1133 P CA 0.991 63.938 63.100 -0.254 0.000 0.790 1133 P CB -0.098 31.505 31.700 -0.162 0.000 0.780 1134 R N -1.455 118.911 120.500 -0.224 0.000 2.300 1134 R HA 0.286 4.626 4.340 -0.000 0.000 0.199 1134 R C 1.216 177.430 176.300 -0.143 0.000 0.920 1134 R CA 1.033 57.045 56.100 -0.146 0.000 1.046 1134 R CB -0.555 29.678 30.300 -0.113 0.000 0.984 1134 R HN 0.127 nan 8.270 nan 0.000 0.493 1135 G N 0.983 109.666 108.800 -0.196 0.000 2.184 1135 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.206 1135 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.206 1135 G C -0.275 174.532 174.900 -0.155 0.000 0.995 1135 G CA -0.340 44.668 45.100 -0.153 0.000 0.651 1135 G HN 0.155 nan 8.290 nan 0.000 0.511 1136 K N 1.553 121.830 120.400 -0.204 0.000 2.430 1136 K HA 0.108 4.428 4.320 -0.000 0.000 0.280 1136 K C -0.252 176.272 176.600 -0.128 0.000 1.063 1136 K CA 0.135 56.334 56.287 -0.148 0.000 1.071 1136 K CB -0.064 32.347 32.500 -0.149 0.000 0.899 1136 K HN 0.329 nan 8.250 nan 0.000 0.473 1137 N N 4.720 123.395 118.700 -0.042 0.000 2.408 1137 N HA 0.338 5.078 4.740 -0.000 0.000 0.280 1137 N C -0.189 175.350 175.510 0.047 0.000 1.002 1137 N CA -0.445 52.603 53.050 -0.003 0.000 0.907 1137 N CB 1.108 39.590 38.487 -0.008 0.000 1.161 1137 N HN 0.462 nan 8.380 nan 0.000 0.488 1138 I N -0.714 119.909 120.570 0.088 0.000 2.828 1138 I HA 0.548 4.718 4.170 -0.000 0.000 0.302 1138 I C -0.852 175.307 176.117 0.071 0.000 1.101 1138 I CA -0.877 60.477 61.300 0.089 0.000 1.031 1138 I CB 2.123 40.199 38.000 0.128 0.000 1.231 1138 I HN 0.509 nan 8.210 nan 0.000 0.427 1139 Q N 3.324 123.152 119.800 0.048 0.000 2.553 1139 Q HA 0.931 5.270 4.340 -0.000 0.000 0.293 1139 Q C -0.687 175.326 176.000 0.022 0.000 1.038 1139 Q CA -0.852 54.970 55.803 0.032 0.000 0.777 1139 Q CB 2.869 31.621 28.738 0.023 0.000 1.487 1139 Q HN 1.232 nan 8.270 nan 0.000 0.426 1140 G N -0.886 107.921 108.800 0.012 0.000 2.344 1140 G HA2 0.427 4.387 3.960 -0.000 0.000 0.282 1140 G HA3 0.427 4.387 3.960 -0.000 0.000 0.282 1140 G C -0.598 174.301 174.900 -0.001 0.000 1.281 1140 G CA -0.165 44.939 45.100 0.006 0.000 0.877 1140 G HN 0.880 nan 8.290 nan 0.000 0.494 1141 G N -0.406 108.394 108.800 -0.000 0.000 2.992 1141 G HA2 0.412 4.372 3.960 -0.000 0.000 0.201 1141 G HA3 0.412 4.372 3.960 -0.000 0.000 0.201 1141 G C 1.397 176.294 174.900 -0.004 0.000 2.057 1141 G CA 1.219 46.319 45.100 -0.001 0.000 0.800 1141 G HN 0.875 nan 8.290 nan 0.000 0.700 1142 K N -0.461 119.941 120.400 0.003 0.000 2.009 1142 K HA -0.046 4.273 4.320 -0.000 0.000 0.210 1142 K C 0.906 177.497 176.600 -0.014 0.000 1.049 1142 K CA 1.751 58.040 56.287 0.002 0.000 0.929 1142 K CB -0.604 31.900 32.500 0.007 0.000 0.714 1142 K HN 0.340 nan 8.250 nan 0.000 0.440 1143 T N 0.014 114.560 114.554 -0.014 0.000 2.824 1143 T HA 0.564 4.913 4.350 -0.000 0.000 0.282 1143 T C -1.423 173.266 174.700 -0.018 0.000 0.993 1143 T CA -0.984 61.103 62.100 -0.022 0.000 0.967 1143 T CB 0.598 69.454 68.868 -0.021 0.000 0.960 1143 T HN 0.060 nan 8.240 nan 0.000 0.441 1144 L N 4.287 125.495 121.223 -0.026 0.000 2.346 1144 L HA 0.796 5.136 4.340 -0.000 0.000 0.276 1144 L C -0.130 176.726 176.870 -0.023 0.000 1.006 1144 L CA -0.544 54.289 54.840 -0.011 0.000 0.817 1144 L CB 2.244 44.304 42.059 0.002 0.000 1.272 1144 L HN 0.804 nan 8.230 nan 0.000 0.421 1145 S N 0.818 116.516 115.700 -0.004 0.000 2.566 1145 S HA 0.747 5.216 4.470 -0.000 0.000 0.273 1145 S C -0.978 173.634 174.600 0.021 0.000 1.157 1145 S CA -0.817 57.375 58.200 -0.013 0.000 0.938 1145 S CB 1.489 64.677 63.200 -0.019 0.000 1.087 1145 S HN 0.205 nan 8.310 nan 0.000 0.474 1146 V N 3.011 122.941 119.914 0.026 0.000 2.465 1146 V HA 0.407 4.527 4.120 -0.000 0.000 0.279 1146 V C 1.524 177.644 176.094 0.042 0.000 1.045 1146 V CA 0.019 62.360 62.300 0.070 0.000 0.938 1146 V CB 1.479 33.389 31.823 0.145 0.000 0.986 1146 V HN 1.137 nan 8.190 nan 0.000 0.467 1147 S N 3.754 119.480 115.700 0.044 0.000 2.357 1147 S HA 0.019 4.489 4.470 -0.000 0.000 0.221 1147 S C 0.731 175.352 174.600 0.036 0.000 1.031 1147 S CA 1.067 59.286 58.200 0.031 0.000 0.982 1147 S CB 0.078 63.295 63.200 0.028 0.000 0.853 1147 S HN 0.796 nan 8.310 nan 0.000 0.458 1148 Q N 0.924 120.755 119.800 0.052 0.000 2.290 1148 Q HA 0.386 4.726 4.340 -0.000 0.000 0.269 1148 Q C -1.889 174.161 176.000 0.083 0.000 1.016 1148 Q CA -0.679 55.158 55.803 0.057 0.000 0.754 1148 Q CB 1.810 30.577 28.738 0.048 0.000 1.247 1148 Q HN 0.213 nan 8.270 nan 0.000 0.451 1149 L N 2.848 124.125 121.223 0.091 0.000 2.380 1149 L HA 0.168 4.508 4.340 -0.000 0.000 0.273 1149 L C 0.451 177.387 176.870 0.110 0.000 1.138 1149 L CA 0.592 55.508 54.840 0.126 0.000 0.832 1149 L CB 0.492 42.625 42.059 0.124 0.000 1.124 1149 L HN 0.481 nan 8.230 nan 0.000 0.454 1150 E N 2.000 122.267 120.200 0.112 0.000 2.250 1150 E HA 0.098 4.447 4.350 -0.000 0.000 0.269 1150 E C 0.842 177.497 176.600 0.092 0.000 1.018 1150 E CA -0.743 55.709 56.400 0.087 0.000 0.873 1150 E CB 1.326 31.060 29.700 0.056 0.000 1.134 1150 E HN 0.442 nan 8.360 nan 0.000 0.403 1151 L N 2.115 123.385 121.223 0.078 0.000 2.089 1151 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 1151 L C 1.607 178.505 176.870 0.047 0.000 1.079 1151 L CA 2.069 56.947 54.840 0.065 0.000 0.758 1151 L CB -0.343 41.736 42.059 0.033 0.000 0.891 1151 L HN 0.410 nan 8.230 nan 0.000 0.433 1152 Q N -0.437 119.380 119.800 0.028 0.000 2.515 1152 Q HA -0.078 4.262 4.340 -0.000 0.000 0.212 1152 Q C 1.282 177.281 176.000 -0.002 0.000 0.970 1152 Q CA 0.810 56.614 55.803 0.003 0.000 0.941 1152 Q CB -0.222 28.506 28.738 -0.018 0.000 0.998 1152 Q HN 0.548 nan 8.270 nan 0.000 0.518 1153 D N -0.927 119.506 120.400 0.055 0.000 2.349 1153 D HA 0.016 4.656 4.640 -0.000 0.000 0.215 1153 D C -0.036 176.394 176.300 0.217 0.000 1.016 1153 D CA 0.212 54.276 54.000 0.107 0.000 0.870 1153 D CB 0.230 41.205 40.800 0.291 0.000 0.917 1153 D HN 0.014 nan 8.370 nan 0.000 0.524 1154 S N -0.252 115.532 115.700 0.140 0.000 2.531 1154 S HA 0.463 4.933 4.470 -0.000 0.000 0.279 1154 S C 0.589 175.255 174.600 0.110 0.000 1.305 1154 S CA 0.462 58.743 58.200 0.136 0.000 1.058 1154 S CB 0.581 63.822 63.200 0.070 0.000 0.899 1154 S HN 0.461 nan 8.310 nan 0.000 0.493 1155 G N 3.295 112.185 108.800 0.150 0.000 2.236 1155 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.231 1155 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.231 1155 G C -0.826 174.195 174.900 0.203 0.000 1.334 1155 G CA -0.455 44.715 45.100 0.117 0.000 1.137 1155 G HN 0.732 nan 8.290 nan 0.000 0.482 1156 T N 1.299 115.940 114.554 0.146 0.000 2.744 1156 T HA 0.524 4.874 4.350 -0.000 0.000 0.291 1156 T C -0.726 174.102 174.700 0.213 0.000 0.957 1156 T CA 0.158 62.371 62.100 0.188 0.000 1.002 1156 T CB 0.571 69.503 68.868 0.106 0.000 0.919 1156 T HN 0.429 nan 8.240 nan 0.000 0.468 1157 W N 2.146 123.463 121.300 0.029 0.000 2.381 1157 W HA 0.452 5.112 4.660 -0.000 0.000 0.329 1157 W C 0.402 176.947 176.519 0.043 0.000 1.157 1157 W CA -0.602 56.761 57.345 0.031 0.000 1.240 1157 W CB 0.695 30.172 29.460 0.029 0.000 1.199 1157 W HN 0.365 nan 8.180 nan 0.000 0.579 1158 T N 2.845 117.532 114.554 0.222 0.000 2.864 1158 T HA 0.370 4.720 4.350 -0.000 0.000 0.310 1158 T C -0.812 173.991 174.700 0.172 0.000 1.040 1158 T CA -0.493 61.702 62.100 0.159 0.000 0.977 1158 T CB 0.105 69.017 68.868 0.072 0.000 0.976 1158 T HN 0.270 nan 8.240 nan 0.000 0.459 1159 c N 3.222 121.948 118.600 0.210 0.000 2.355 1159 c HA 0.750 5.320 4.570 -0.000 0.000 0.332 1159 c C 0.758 174.960 174.090 0.187 0.000 1.255 1159 c CA -0.660 55.787 56.329 0.197 0.000 1.792 1159 c CB 0.724 43.352 42.510 0.198 0.000 2.300 1159 c HN 0.820 nan 8.230 nan 0.000 0.515 1160 T N 2.532 117.159 114.554 0.121 0.000 2.786 1160 T HA 0.437 4.786 4.350 -0.000 0.000 0.283 1160 T C -0.365 174.365 174.700 0.051 0.000 0.992 1160 T CA -0.306 61.843 62.100 0.081 0.000 0.954 1160 T CB 1.198 70.089 68.868 0.038 0.000 0.934 1160 T HN 0.416 nan 8.240 nan 0.000 0.440 1161 V N 4.790 124.726 119.914 0.036 0.000 2.407 1161 V HA 0.429 4.549 4.120 -0.000 0.000 0.278 1161 V C -0.040 175.985 176.094 -0.115 0.000 1.037 1161 V CA -0.762 61.485 62.300 -0.088 0.000 0.900 1161 V CB 1.377 33.075 31.823 -0.208 0.000 0.983 1161 V HN 0.731 nan 8.190 nan 0.000 0.459 1162 L N 4.916 126.074 121.223 -0.109 0.000 2.296 1162 L HA 0.740 5.080 4.340 -0.000 0.000 0.286 1162 L C -0.564 176.265 176.870 -0.067 0.000 1.023 1162 L CA -0.182 54.620 54.840 -0.063 0.000 0.812 1162 L CB 1.548 43.589 42.059 -0.030 0.000 1.223 1162 L HN 0.792 nan 8.230 nan 0.000 0.421 1163 Q N 3.753 123.542 119.800 -0.019 0.000 2.378 1163 Q HA 0.281 4.621 4.340 -0.000 0.000 0.262 1163 Q C -0.625 175.417 176.000 0.071 0.000 0.978 1163 Q CA -0.501 55.326 55.803 0.040 0.000 0.918 1163 Q CB 1.401 30.198 28.738 0.098 0.000 1.415 1163 Q HN 0.597 nan 8.270 nan 0.000 0.409 1164 N N 3.136 121.876 118.700 0.068 0.000 2.735 1164 N HA -0.273 4.467 4.740 -0.000 0.000 0.248 1164 N C -0.735 174.804 175.510 0.048 0.000 1.083 1164 N CA 1.637 54.724 53.050 0.062 0.000 0.703 1164 N CB -1.036 37.498 38.487 0.078 0.000 1.005 1164 N HN 0.820 nan 8.380 nan 0.000 0.550 1165 Q N -4.671 115.150 119.800 0.036 0.000 2.305 1165 Q HA -0.305 4.035 4.340 -0.000 0.000 0.203 1165 Q C 0.003 176.019 176.000 0.027 0.000 0.663 1165 Q CA 2.032 57.851 55.803 0.027 0.000 1.389 1165 Q CB -0.751 28.003 28.738 0.026 0.000 1.566 1165 Q HN 0.577 nan 8.270 nan 0.000 0.755 1166 K N 1.647 122.069 120.400 0.036 0.000 2.123 1166 K HA 0.516 4.836 4.320 -0.000 0.000 0.248 1166 K C -0.509 176.106 176.600 0.024 0.000 0.969 1166 K CA -0.504 55.804 56.287 0.036 0.000 0.882 1166 K CB 0.963 33.496 32.500 0.056 0.000 1.080 1166 K HN 0.180 nan 8.250 nan 0.000 0.441 1167 K N -0.102 120.307 120.400 0.014 0.000 2.409 1167 K HA 0.798 5.118 4.320 -0.000 0.000 0.252 1167 K C -1.530 175.062 176.600 -0.013 0.000 1.036 1167 K CA -1.089 55.195 56.287 -0.005 0.000 0.871 1167 K CB 2.094 34.588 32.500 -0.009 0.000 1.374 1167 K HN 0.266 nan 8.250 nan 0.000 0.459 1168 V N -0.267 119.624 119.914 -0.038 0.000 3.023 1168 V HA 0.319 4.439 4.120 -0.000 0.000 0.294 1168 V C -1.884 174.122 176.094 -0.146 0.000 1.324 1168 V CA -0.490 61.752 62.300 -0.097 0.000 0.979 1168 V CB 2.115 33.879 31.823 -0.099 0.000 1.093 1168 V HN 0.964 nan 8.190 nan 0.000 0.434 1169 E N 3.791 123.862 120.200 -0.216 0.000 2.183 1169 E HA 0.623 4.973 4.350 -0.000 0.000 0.271 1169 E C -1.856 174.571 176.600 -0.290 0.000 0.919 1169 E CA -0.538 55.779 56.400 -0.139 0.000 0.781 1169 E CB 1.618 31.282 29.700 -0.062 0.000 1.140 1169 E HN 0.544 nan 8.360 nan 0.000 0.402 1170 F N 2.252 122.224 119.950 0.036 0.000 2.522 1170 F HA 0.449 4.976 4.527 -0.000 0.000 0.324 1170 F C 0.103 175.939 175.800 0.061 0.000 1.077 1170 F CA -0.793 57.235 58.000 0.047 0.000 0.944 1170 F CB 1.754 40.780 39.000 0.045 0.000 1.175 1170 F HN 0.128 nan 8.300 nan 0.000 0.468 1171 K N 4.646 125.197 120.400 0.252 0.000 2.376 1171 K HA 0.606 4.926 4.320 -0.000 0.000 0.257 1171 K C -1.366 175.339 176.600 0.175 0.000 0.939 1171 K CA -0.641 55.758 56.287 0.187 0.000 0.809 1171 K CB 2.343 34.917 32.500 0.122 0.000 1.121 1171 K HN 0.376 nan 8.250 nan 0.000 0.425 1172 I N 1.730 122.405 120.570 0.176 0.000 2.509 1172 I HA 0.247 4.416 4.170 -0.000 0.000 0.293 1172 I C -0.600 175.596 176.117 0.132 0.000 1.020 1172 I CA -0.838 60.529 61.300 0.111 0.000 1.088 1172 I CB 1.835 39.849 38.000 0.024 0.000 1.267 1172 I HN 0.449 nan 8.210 nan 0.000 0.430 1173 D N 6.056 126.511 120.400 0.092 0.000 2.380 1173 D HA 0.390 5.030 4.640 -0.000 0.000 0.230 1173 D C -0.053 176.292 176.300 0.075 0.000 1.154 1173 D CA -0.120 53.944 54.000 0.107 0.000 0.859 1173 D CB 1.070 41.922 40.800 0.086 0.000 1.045 1173 D HN 0.146 nan 8.370 nan 0.000 0.495 1174 I N 2.631 123.265 120.570 0.105 0.000 2.359 1174 I HA 0.265 4.435 4.170 -0.000 0.000 0.294 1174 I C 0.175 176.354 176.117 0.103 0.000 0.987 1174 I CA -0.826 60.506 61.300 0.055 0.000 1.225 1174 I CB 1.421 39.394 38.000 -0.045 0.000 1.366 1174 I HN -0.019 nan 8.210 nan 0.000 0.466 1175 V N 7.143 127.102 119.914 0.074 0.000 2.370 1175 V HA 0.389 4.508 4.120 -0.000 0.000 0.283 1175 V C 0.076 176.198 176.094 0.046 0.000 1.023 1175 V CA -0.654 61.648 62.300 0.003 0.000 0.857 1175 V CB 2.084 33.764 31.823 -0.240 0.000 0.985 1175 V HN 0.441 nan 8.190 nan 0.000 0.443 1176 V N 6.436 126.383 119.914 0.055 0.000 2.409 1176 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 1176 V C 0.060 176.194 176.094 0.067 0.000 1.020 1176 V CA -0.595 61.753 62.300 0.080 0.000 0.848 1176 V CB 1.659 33.547 31.823 0.108 0.000 0.990 1176 V HN 0.634 nan 8.190 nan 0.000 0.430 1177 L N 4.171 125.447 121.223 0.087 0.000 2.416 1177 L HA 0.518 4.858 4.340 -0.000 0.000 0.272 1177 L C 0.927 177.899 176.870 0.169 0.000 1.161 1177 L CA 0.140 55.040 54.840 0.100 0.000 0.845 1177 L CB 0.962 43.087 42.059 0.110 0.000 1.119 1177 L HN 0.805 nan 8.230 nan 0.000 0.464 1178 A N 3.629 126.527 122.820 0.130 0.000 2.240 1178 A HA 0.826 5.146 4.320 -0.000 0.000 0.292 1178 A C -0.602 177.143 177.584 0.267 0.000 1.121 1178 A CA -0.185 51.923 52.037 0.119 0.000 0.851 1178 A CB 0.752 19.752 19.000 -0.000 0.000 1.167 1178 A HN 0.662 nan 8.150 nan 0.000 0.503 1179 F N -3.640 116.316 119.950 0.008 0.000 2.770 1179 F HA 0.606 5.133 4.527 -0.000 0.000 0.313 1179 F C -0.963 174.841 175.800 0.007 0.000 1.154 1179 F CA -1.102 56.904 58.000 0.009 0.000 0.923 1179 F CB 1.030 40.036 39.000 0.011 0.000 1.301 1179 F HN 0.560 nan 8.300 nan 0.000 0.449 1180 Q N 2.333 122.225 119.800 0.153 0.000 2.299 1180 Q HA 0.402 4.741 4.340 -0.000 0.000 0.246 1180 Q C -0.578 175.484 176.000 0.103 0.000 0.935 1180 Q CA -0.339 55.494 55.803 0.050 0.000 0.887 1180 Q CB 1.012 29.789 28.738 0.065 0.000 1.223 1180 Q HN 0.517 nan 8.270 nan 0.000 0.439 1181 K N 0.000 120.408 120.400 0.014 0.000 2.780 1181 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1181 K CA 0.000 56.316 56.287 0.048 0.000 0.838 1181 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 1181 K HN 0.000 nan 8.250 nan 0.000 0.543