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 1w6p_1_A DATA FIRST_RESID 1001 DATA SEQUENCE ASGLVASNLN LKPGEXLRVR GEVAPDAKSF VLNLGKDSNN LCLHFNPRFN DATA SEQUENCE AHGDANTIVC NSKDDGAWGT EQREAVFPFQ PGSVAEVCIT FDQANLTVKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYM AADGDFKIKC VAFD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1001 A C 0.000 177.599 177.584 0.024 0.000 1.274 1001 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1001 A CB 0.000 19.014 19.000 0.023 0.000 0.831 1002 S N 0.087 115.809 115.700 0.037 0.000 2.502 1002 S HA 0.308 4.778 4.470 -0.000 0.000 0.219 1002 S C 1.007 175.643 174.600 0.059 0.000 1.064 1002 S CA 2.416 60.649 58.200 0.054 0.000 1.173 1002 S CB -0.688 62.551 63.200 0.065 0.000 1.118 1002 S HN 2.287 nan 8.310 nan 0.000 0.406 1003 G N -0.008 108.830 108.800 0.064 0.000 2.733 1003 G HA2 0.542 4.502 3.960 -0.000 0.000 0.297 1003 G HA3 0.542 4.502 3.960 -0.000 0.000 0.297 1003 G C -1.474 173.456 174.900 0.051 0.000 1.422 1003 G CA -0.648 44.493 45.100 0.067 0.000 0.942 1003 G HN 0.655 nan 8.290 nan 0.000 0.510 1004 L N 1.301 122.546 121.223 0.036 0.000 2.485 1004 L HA 0.569 4.909 4.340 -0.000 0.000 0.275 1004 L C -0.327 176.549 176.870 0.010 0.000 1.207 1004 L CA 0.226 55.080 54.840 0.024 0.000 0.855 1004 L CB 1.095 43.165 42.059 0.020 0.000 1.114 1004 L HN 0.262 nan 8.230 nan 0.000 0.485 1005 V N 5.362 125.277 119.914 0.002 0.000 2.482 1005 V HA 0.789 4.908 4.120 -0.000 0.000 0.295 1005 V C -0.145 175.928 176.094 -0.034 0.000 1.026 1005 V CA -0.209 62.064 62.300 -0.045 0.000 0.856 1005 V CB 1.167 33.003 31.823 0.022 0.000 1.001 1005 V HN 1.037 nan 8.190 nan 0.000 0.424 1006 A N 3.930 126.698 122.820 -0.086 0.000 2.343 1006 A HA 0.955 5.274 4.320 -0.000 0.000 0.316 1006 A C -0.079 177.483 177.584 -0.037 0.000 1.104 1006 A CA -0.354 51.666 52.037 -0.027 0.000 0.768 1006 A CB 1.710 20.744 19.000 0.057 0.000 1.213 1006 A HN 1.026 nan 8.150 nan 0.000 0.456 1007 S N 1.173 116.880 115.700 0.012 0.000 2.634 1007 S HA 0.650 5.119 4.470 -0.000 0.000 0.296 1007 S C 0.047 174.648 174.600 0.002 0.000 1.104 1007 S CA -0.400 57.839 58.200 0.064 0.000 0.920 1007 S CB 0.928 64.196 63.200 0.115 0.000 1.111 1007 S HN 0.930 nan 8.310 nan 0.000 0.493 1008 N N -0.570 118.140 118.700 0.016 0.000 2.776 1008 N HA -0.140 4.599 4.740 -0.000 0.000 0.249 1008 N C 0.111 175.586 175.510 -0.058 0.000 1.111 1008 N CA 0.469 53.508 53.050 -0.017 0.000 0.711 1008 N CB -1.298 37.170 38.487 -0.031 0.000 1.065 1008 N HN 0.453 nan 8.380 nan 0.000 0.556 1009 L N 0.684 121.880 121.223 -0.045 0.000 2.046 1009 L HA -0.048 4.291 4.340 -0.000 0.000 0.208 1009 L C 1.308 178.160 176.870 -0.030 0.000 1.077 1009 L CA 1.708 56.506 54.840 -0.070 0.000 0.747 1009 L CB -0.613 41.469 42.059 0.038 0.000 0.896 1009 L HN 0.451 nan 8.230 nan 0.000 0.432 1010 N N -0.606 118.095 118.700 0.000 0.000 2.725 1010 N HA -0.243 4.497 4.740 -0.000 0.000 0.251 1010 N C -0.419 175.121 175.510 0.051 0.000 1.031 1010 N CA 0.213 53.275 53.050 0.020 0.000 0.720 1010 N CB -1.023 37.469 38.487 0.009 0.000 0.930 1010 N HN 0.156 nan 8.380 nan 0.000 0.543 1011 L N 0.645 121.904 121.223 0.061 0.000 2.325 1011 L HA 0.371 4.711 4.340 -0.000 0.000 0.284 1011 L C 0.406 177.390 176.870 0.189 0.000 1.089 1011 L CA -0.018 54.890 54.840 0.114 0.000 0.836 1011 L CB 0.437 42.556 42.059 0.101 0.000 1.184 1011 L HN 0.077 nan 8.230 nan 0.000 0.444 1012 K N 5.913 126.441 120.400 0.213 0.000 2.098 1012 K HA 0.501 4.821 4.320 -0.000 0.000 0.244 1012 K C -2.395 174.386 176.600 0.301 0.000 1.014 1012 K CA -1.810 54.636 56.287 0.265 0.000 0.917 1012 K CB 0.292 32.876 32.500 0.139 0.000 1.072 1012 K HN 0.327 nan 8.250 nan 0.000 0.477 1013 P HA 0.008 nan 4.420 nan 0.000 0.264 1013 P C 0.315 177.587 177.300 -0.046 0.000 1.183 1013 P CA 1.076 64.082 63.100 -0.157 0.000 0.763 1013 P CB 0.525 32.074 31.700 -0.253 0.000 0.807 1014 G N 1.498 110.262 108.800 -0.059 0.000 2.241 1014 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 1014 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 1014 G C 0.233 175.148 174.900 0.026 0.000 0.998 1014 G CA -0.189 44.899 45.100 -0.020 0.000 0.621 1014 G HN 0.545 nan 8.290 nan 0.000 0.519 1018 R N 4.141 124.529 120.500 -0.185 0.000 2.338 1018 R HA 0.877 5.217 4.340 -0.000 0.000 0.317 1018 R C -1.735 174.476 176.300 -0.148 0.000 0.968 1018 R CA -0.559 55.461 56.100 -0.133 0.000 0.849 1018 R CB 1.587 31.828 30.300 -0.098 0.000 1.128 1018 R HN 0.516 nan 8.270 nan 0.000 0.448 1019 V N 5.317 125.190 119.914 -0.068 0.000 2.483 1019 V HA 0.466 4.586 4.120 -0.000 0.000 0.297 1019 V C -0.342 175.816 176.094 0.106 0.000 1.027 1019 V CA -0.813 61.485 62.300 -0.003 0.000 0.855 1019 V CB 1.600 33.456 31.823 0.056 0.000 0.995 1019 V HN 0.722 nan 8.190 nan 0.000 0.424 1020 R N 2.697 123.228 120.500 0.051 0.000 2.494 1020 R HA 0.800 5.139 4.340 -0.000 0.000 0.305 1020 R C -0.184 176.043 176.300 -0.123 0.000 0.959 1020 R CA -0.173 55.962 56.100 0.058 0.000 0.864 1020 R CB 2.024 32.323 30.300 -0.001 0.000 1.159 1020 R HN 0.939 nan 8.270 nan 0.000 0.446 1021 G N 1.954 110.594 108.800 -0.268 0.000 2.682 1021 G HA2 0.268 4.228 3.960 -0.000 0.000 0.290 1021 G HA3 0.268 4.228 3.960 -0.000 0.000 0.290 1021 G C -1.565 172.916 174.900 -0.700 0.000 1.425 1021 G CA -0.678 43.802 45.100 -1.033 0.000 0.807 1021 G HN 0.543 nan 8.290 nan 0.000 0.482 1022 E N -0.119 119.699 120.200 -0.637 0.000 2.156 1022 E HA 0.433 4.783 4.350 -0.000 0.000 0.279 1022 E C -0.438 176.078 176.600 -0.141 0.000 0.965 1022 E CA -0.573 55.680 56.400 -0.245 0.000 0.789 1022 E CB 2.479 32.073 29.700 -0.177 0.000 1.098 1022 E HN 0.196 nan 8.360 nan 0.000 0.397 1023 V N 3.003 122.966 119.914 0.082 0.000 2.488 1023 V HA 0.185 4.305 4.120 -0.000 0.000 0.277 1023 V C 0.609 176.699 176.094 -0.007 0.000 1.046 1023 V CA -0.508 61.863 62.300 0.119 0.000 0.986 1023 V CB 0.850 32.810 31.823 0.229 0.000 0.989 1023 V HN 0.810 nan 8.190 nan 0.000 0.475 1024 A N 7.241 130.030 122.820 -0.052 0.000 2.555 1024 A HA 0.228 4.548 4.320 -0.000 0.000 0.233 1024 A C -1.130 176.395 177.584 -0.099 0.000 1.060 1024 A CA -0.517 51.476 52.037 -0.074 0.000 0.759 1024 A CB -0.276 18.683 19.000 -0.070 0.000 0.995 1024 A HN 0.750 nan 8.150 nan 0.000 0.506 1025 P HA -0.069 nan 4.420 nan 0.000 0.219 1025 P C 0.082 177.334 177.300 -0.080 0.000 1.146 1025 P CA 1.366 64.432 63.100 -0.057 0.000 0.808 1025 P CB 0.225 31.904 31.700 -0.035 0.000 0.779 1026 D N -1.428 118.915 120.400 -0.096 0.000 2.788 1026 D HA 0.231 4.871 4.640 -0.000 0.000 0.289 1026 D C 0.108 176.318 176.300 -0.150 0.000 1.340 1026 D CA -0.229 53.711 54.000 -0.100 0.000 0.831 1026 D CB 0.266 41.032 40.800 -0.058 0.000 1.103 1026 D HN 0.013 nan 8.370 nan 0.000 0.476 1027 A N 0.745 123.399 122.820 -0.277 0.000 2.540 1027 A HA 0.021 4.341 4.320 -0.000 0.000 0.239 1027 A C 1.249 178.632 177.584 -0.335 0.000 1.061 1027 A CA 0.443 52.252 52.037 -0.381 0.000 0.758 1027 A CB 0.738 19.295 19.000 -0.739 0.000 0.991 1027 A HN 0.082 nan 8.150 nan 0.000 0.502 1028 K N 0.284 120.652 120.400 -0.054 0.000 2.350 1028 K HA 0.185 4.505 4.320 -0.000 0.000 0.196 1028 K C 0.096 176.899 176.600 0.339 0.000 1.084 1028 K CA 1.032 57.381 56.287 0.102 0.000 0.967 1028 K CB 0.326 32.846 32.500 0.034 0.000 0.950 1028 K HN 0.993 nan 8.250 nan 0.000 0.512 1029 S N -0.172 115.753 115.700 0.374 0.000 2.683 1029 S HA 0.405 4.874 4.470 -0.000 0.000 0.278 1029 S C -1.524 173.277 174.600 0.334 0.000 1.059 1029 S CA -1.236 57.190 58.200 0.377 0.000 0.847 1029 S CB 0.307 63.574 63.200 0.111 0.000 1.078 1029 S HN 0.181 nan 8.310 nan 0.000 0.456 1030 F N -0.291 119.701 119.950 0.070 0.000 2.662 1030 F HA 0.951 5.478 4.527 -0.000 0.000 0.312 1030 F C -1.749 173.981 175.800 -0.116 0.000 1.113 1030 F CA -1.147 56.861 58.000 0.014 0.000 0.951 1030 F CB 1.156 40.188 39.000 0.053 0.000 1.344 1030 F HN 0.577 nan 8.300 nan 0.000 0.462 1031 V N 2.464 122.489 119.914 0.185 0.000 2.925 1031 V HA 0.557 4.676 4.120 -0.000 0.000 0.311 1031 V C -0.948 175.272 176.094 0.210 0.000 1.104 1031 V CA -0.839 61.462 62.300 0.002 0.000 0.954 1031 V CB 2.128 33.973 31.823 0.036 0.000 1.022 1031 V HN 0.813 nan 8.190 nan 0.000 0.427 1032 L N 4.144 125.465 121.223 0.164 0.000 2.372 1032 L HA 0.574 4.914 4.340 -0.000 0.000 0.273 1032 L C -0.756 176.217 176.870 0.172 0.000 0.989 1032 L CA -0.463 54.508 54.840 0.219 0.000 0.841 1032 L CB 1.841 44.058 42.059 0.263 0.000 1.225 1032 L HN 0.574 nan 8.230 nan 0.000 0.414 1033 N N 4.670 123.479 118.700 0.181 0.000 2.399 1033 N HA 0.722 5.462 4.740 -0.000 0.000 0.295 1033 N C -1.006 174.602 175.510 0.164 0.000 1.048 1033 N CA -0.344 52.851 53.050 0.242 0.000 0.886 1033 N CB 2.634 41.340 38.487 0.364 0.000 1.185 1033 N HN 0.408 nan 8.380 nan 0.000 0.487 1034 L N 0.549 121.884 121.223 0.188 0.000 2.401 1034 L HA 0.841 5.181 4.340 -0.000 0.000 0.266 1034 L C 0.664 177.641 176.870 0.178 0.000 0.991 1034 L CA -0.689 54.233 54.840 0.136 0.000 0.818 1034 L CB 2.255 44.346 42.059 0.054 0.000 1.321 1034 L HN 0.696 nan 8.230 nan 0.000 0.413 1035 G N 1.097 110.001 108.800 0.173 0.000 2.399 1035 G HA2 0.042 4.001 3.960 -0.000 0.000 0.256 1035 G HA3 0.042 4.001 3.960 -0.000 0.000 0.256 1035 G C -0.443 174.510 174.900 0.088 0.000 1.236 1035 G CA -0.079 45.084 45.100 0.106 0.000 0.914 1035 G HN 0.526 nan 8.290 nan 0.000 0.482 1036 K N -0.092 120.323 120.400 0.024 0.000 2.098 1036 K HA 0.210 4.530 4.320 -0.000 0.000 0.203 1036 K C 0.371 176.941 176.600 -0.050 0.000 1.051 1036 K CA 2.011 58.295 56.287 -0.004 0.000 0.957 1036 K CB 0.008 32.492 32.500 -0.027 0.000 0.738 1036 K HN 0.661 nan 8.250 nan 0.000 0.447 1037 D N -2.617 117.656 120.400 -0.213 0.000 2.779 1037 D HA -0.030 4.609 4.640 -0.000 0.000 0.331 1037 D C 0.428 176.191 176.300 -0.895 0.000 1.331 1037 D CA -0.196 53.448 54.000 -0.593 0.000 0.866 1037 D CB 0.659 41.257 40.800 -0.337 0.000 1.409 1037 D HN -0.096 nan 8.370 nan 0.000 0.486 1038 S N -0.754 114.314 115.700 -1.053 0.000 2.419 1038 S HA -0.178 4.292 4.470 -0.000 0.000 0.235 1038 S C 0.769 175.190 174.600 -0.298 0.000 1.019 1038 S CA 1.001 58.834 58.200 -0.611 0.000 0.982 1038 S CB -0.622 62.387 63.200 -0.319 0.000 0.789 1038 S HN 0.494 nan 8.310 nan 0.000 0.490 1039 N N 1.817 120.350 118.700 -0.278 0.000 2.236 1039 N HA 0.184 4.924 4.740 -0.000 0.000 0.196 1039 N C -0.715 174.675 175.510 -0.201 0.000 1.114 1039 N CA 0.051 52.963 53.050 -0.231 0.000 0.859 1039 N CB 0.173 38.547 38.487 -0.189 0.000 0.982 1039 N HN 0.451 nan 8.380 nan 0.000 0.493 1040 N N 1.104 119.702 118.700 -0.170 0.000 2.648 1040 N HA 0.277 5.017 4.740 -0.000 0.000 0.261 1040 N C -1.116 174.373 175.510 -0.034 0.000 1.138 1040 N CA -0.138 52.854 53.050 -0.096 0.000 0.804 1040 N CB 1.791 40.230 38.487 -0.078 0.000 1.237 1040 N HN -0.010 nan 8.380 nan 0.000 0.532 1041 L N 1.150 122.381 121.223 0.014 0.000 2.313 1041 L HA 0.419 4.759 4.340 -0.000 0.000 0.283 1041 L C 1.735 178.709 176.870 0.174 0.000 1.013 1041 L CA -0.888 54.023 54.840 0.118 0.000 0.816 1041 L CB 1.632 43.798 42.059 0.179 0.000 1.236 1041 L HN 0.534 nan 8.230 nan 0.000 0.419 1042 C N 1.500 120.905 119.300 0.174 0.000 2.495 1042 C HA 0.372 4.832 4.460 -0.000 0.000 0.275 1042 C C 0.336 175.531 174.990 0.341 0.000 1.392 1042 C CA -0.234 58.929 59.018 0.241 0.000 1.766 1042 C CB -0.566 27.277 27.740 0.171 0.000 1.933 1042 C HN 0.635 nan 8.230 nan 0.000 0.519 1043 L N 0.718 122.087 121.223 0.243 0.000 2.580 1043 L HA 0.473 4.813 4.340 -0.000 0.000 0.266 1043 L C -1.201 175.785 176.870 0.193 0.000 0.955 1043 L CA -0.476 54.458 54.840 0.156 0.000 0.886 1043 L CB 0.914 43.039 42.059 0.110 0.000 1.263 1043 L HN 0.403 nan 8.230 nan 0.000 0.406 1044 H N 4.900 124.009 119.070 0.066 0.000 2.661 1044 H HA 0.412 4.968 4.556 -0.000 0.000 0.290 1044 H C -1.674 173.662 175.328 0.014 0.000 1.082 1044 H CA -0.439 55.686 56.048 0.128 0.000 1.234 1044 H CB 0.573 30.490 29.762 0.258 0.000 1.387 1044 H HN 0.491 nan 8.280 nan 0.000 0.476 1045 F N 5.477 125.224 119.950 -0.339 0.000 2.375 1045 F HA 0.279 4.805 4.527 -0.001 0.000 0.362 1045 F C -0.409 175.047 175.800 -0.573 0.000 1.129 1045 F CA -0.413 57.372 58.000 -0.358 0.000 1.154 1045 F CB 0.243 39.128 39.000 -0.192 0.000 1.205 1045 F HN 0.679 nan 8.300 nan 0.000 0.513 1046 N N 7.839 125.927 118.700 -1.020 0.000 2.776 1046 N HA 0.355 5.095 4.740 -0.000 0.000 0.245 1046 N C -2.930 172.006 175.510 -0.956 0.000 1.121 1046 N CA -1.889 50.589 53.050 -0.952 0.000 0.852 1046 N CB 1.064 39.123 38.487 -0.713 0.000 1.142 1046 N HN 0.208 nan 8.380 nan 0.000 0.514 1047 P HA 0.142 nan 4.420 nan 0.000 0.276 1047 P C -1.050 175.858 177.300 -0.653 0.000 1.253 1047 P CA 0.139 62.588 63.100 -1.086 0.000 0.766 1047 P CB 0.522 31.107 31.700 -1.859 0.000 0.845 1048 R N 3.456 123.752 120.500 -0.341 0.000 2.246 1048 R HA 0.341 4.681 4.340 -0.000 0.000 0.332 1048 R C 0.364 176.454 176.300 -0.350 0.000 0.974 1048 R CA -0.389 55.569 56.100 -0.236 0.000 0.837 1048 R CB 0.484 30.680 30.300 -0.173 0.000 1.145 1048 R HN 0.410 nan 8.270 nan 0.000 0.467 1049 F N 0.923 120.829 119.950 -0.073 0.000 2.149 1049 F HA -0.009 4.518 4.527 -0.000 0.000 0.294 1049 F C 1.099 176.781 175.800 -0.197 0.000 1.095 1049 F CA 0.748 58.655 58.000 -0.155 0.000 1.276 1049 F CB 0.228 39.254 39.000 0.043 0.000 1.023 1049 F HN 0.447 nan 8.300 nan 0.000 0.480 1050 N N -0.113 118.632 118.700 0.074 0.000 2.827 1050 N HA 0.506 5.246 4.740 -0.000 0.000 0.240 1050 N C -1.791 173.688 175.510 -0.052 0.000 1.352 1050 N CA -0.049 52.990 53.050 -0.020 0.000 0.760 1050 N CB 0.458 38.945 38.487 -0.000 0.000 1.426 1050 N HN 0.097 nan 8.380 nan 0.000 0.561 1051 A N 1.956 124.718 122.820 -0.097 0.000 2.577 1051 A HA 0.447 4.767 4.320 -0.000 0.000 0.297 1051 A C -0.140 177.350 177.584 -0.157 0.000 1.060 1051 A CA -0.385 51.529 52.037 -0.204 0.000 0.697 1051 A CB 0.700 19.571 19.000 -0.216 0.000 1.281 1051 A HN 0.746 nan 8.150 nan 0.000 0.402 1052 H N 0.646 119.684 119.070 -0.053 0.000 2.861 1052 H HA -0.243 4.313 4.556 -0.000 0.000 0.289 1052 H C 1.462 176.749 175.328 -0.069 0.000 1.176 1052 H CA 2.201 58.212 56.048 -0.062 0.000 1.146 1052 H CB -1.399 28.313 29.762 -0.083 0.000 1.330 1052 H HN 2.549 nan 8.280 nan 0.000 0.379 1053 G N -0.470 108.327 108.800 -0.004 0.000 2.176 1053 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 1053 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 1053 G C -0.102 174.768 174.900 -0.050 0.000 0.979 1053 G CA 0.347 45.432 45.100 -0.024 0.000 0.641 1053 G HN 0.517 nan 8.290 nan 0.000 0.530 1054 D N 0.957 121.321 120.400 -0.061 0.000 2.177 1054 D HA 0.622 5.262 4.640 -0.000 0.000 0.247 1054 D C 0.197 176.405 176.300 -0.154 0.000 1.063 1054 D CA 0.655 54.589 54.000 -0.110 0.000 0.867 1054 D CB 1.660 42.388 40.800 -0.120 0.000 1.168 1054 D HN 0.623 nan 8.370 nan 0.000 0.445 1055 A N 2.603 125.306 122.820 -0.195 0.000 2.311 1055 A HA 0.398 4.718 4.320 -0.000 0.000 0.306 1055 A C -0.095 177.235 177.584 -0.423 0.000 1.189 1055 A CA -0.674 51.218 52.037 -0.242 0.000 0.791 1055 A CB 0.290 19.191 19.000 -0.165 0.000 1.172 1055 A HN 0.545 nan 8.150 nan 0.000 0.481 1056 N N 0.935 119.194 118.700 -0.735 0.000 2.667 1056 N HA -0.125 4.614 4.740 -0.000 0.000 0.263 1056 N C -0.594 174.245 175.510 -1.118 0.000 1.038 1056 N CA 1.825 53.896 53.050 -1.631 0.000 0.749 1056 N CB -0.878 36.965 38.487 -1.073 0.000 0.892 1056 N HN 0.668 nan 8.380 nan 0.000 0.546 1057 T N 0.685 114.821 114.554 -0.697 0.000 2.881 1057 T HA 0.518 4.868 4.350 -0.000 0.000 0.290 1057 T C 0.604 175.253 174.700 -0.085 0.000 1.000 1057 T CA -0.543 61.421 62.100 -0.227 0.000 0.978 1057 T CB 1.553 70.293 68.868 -0.213 0.000 0.997 1057 T HN 0.115 nan 8.240 nan 0.000 0.443 1058 I N 3.295 123.838 120.570 -0.045 0.000 2.337 1058 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 1058 I C -0.318 175.616 176.117 -0.305 0.000 1.046 1058 I CA -0.564 60.581 61.300 -0.259 0.000 1.324 1058 I CB 0.857 38.699 38.000 -0.264 0.000 1.409 1058 I HN 0.242 nan 8.210 nan 0.000 0.494 1059 V N 6.444 126.138 119.914 -0.366 0.000 2.417 1059 V HA 0.370 4.490 4.120 -0.000 0.000 0.291 1059 V C -0.217 175.689 176.094 -0.315 0.000 1.024 1059 V CA -0.433 61.698 62.300 -0.281 0.000 0.861 1059 V CB 1.638 33.318 31.823 -0.240 0.000 0.985 1059 V HN 0.801 nan 8.190 nan 0.000 0.436 1060 C N 4.486 123.658 119.300 -0.214 0.000 2.561 1060 C HA 0.808 5.267 4.460 -0.000 0.000 0.319 1060 C C 0.049 174.919 174.990 -0.200 0.000 1.198 1060 C CA -0.544 58.302 59.018 -0.285 0.000 1.665 1060 C CB 1.698 29.209 27.740 -0.381 0.000 2.258 1060 C HN 0.952 nan 8.230 nan 0.000 0.493 1061 N N -0.096 118.494 118.700 -0.183 0.000 3.020 1061 N HA 0.549 5.289 4.740 -0.000 0.000 0.248 1061 N C -1.129 174.616 175.510 0.392 0.000 1.480 1061 N CA -0.167 53.016 53.050 0.222 0.000 0.874 1061 N CB 2.216 40.807 38.487 0.173 0.000 1.433 1061 N HN 0.807 nan 8.380 nan 0.000 0.530 1062 S N -0.168 115.890 115.700 0.596 0.000 2.648 1062 S HA 0.694 5.163 4.470 -0.000 0.000 0.305 1062 S C -0.714 174.117 174.600 0.385 0.000 1.094 1062 S CA -0.703 57.797 58.200 0.500 0.000 0.983 1062 S CB 2.314 65.789 63.200 0.457 0.000 1.101 1062 S HN 0.533 nan 8.310 nan 0.000 0.514 1063 K N 0.698 121.199 120.400 0.170 0.000 2.578 1063 K HA 0.305 4.625 4.320 -0.000 0.000 0.250 1063 K C -2.119 174.435 176.600 -0.077 0.000 0.955 1063 K CA -0.330 55.897 56.287 -0.099 0.000 0.825 1063 K CB 1.283 33.518 32.500 -0.442 0.000 1.151 1063 K HN 0.718 nan 8.250 nan 0.000 0.432 1064 D N 3.632 123.989 120.400 -0.071 0.000 2.414 1064 D HA 0.126 4.766 4.640 -0.000 0.000 0.232 1064 D C -0.552 175.694 176.300 -0.089 0.000 1.070 1064 D CA 0.154 54.125 54.000 -0.049 0.000 0.839 1064 D CB 1.067 41.865 40.800 -0.004 0.000 1.079 1064 D HN 0.733 nan 8.370 nan 0.000 0.521 1065 D N 3.140 123.482 120.400 -0.096 0.000 2.751 1065 D HA -0.207 4.432 4.640 -0.000 0.000 0.233 1065 D C 1.037 177.253 176.300 -0.140 0.000 1.149 1065 D CA 1.932 55.871 54.000 -0.102 0.000 0.682 1065 D CB -1.052 39.707 40.800 -0.068 0.000 1.068 1065 D HN 0.870 nan 8.370 nan 0.000 0.429 1066 G N -2.049 106.624 108.800 -0.212 0.000 2.199 1066 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.254 1066 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.254 1066 G C 0.422 175.108 174.900 -0.357 0.000 0.982 1066 G CA 0.579 45.506 45.100 -0.288 0.000 0.632 1066 G HN 1.418 nan 8.290 nan 0.000 0.529 1067 A N -0.109 122.558 122.820 -0.255 0.000 2.274 1067 A HA 0.620 4.940 4.320 -0.000 0.000 0.309 1067 A C 0.084 177.581 177.584 -0.144 0.000 1.226 1067 A CA -0.482 51.447 52.037 -0.181 0.000 0.853 1067 A CB 0.328 19.290 19.000 -0.063 0.000 1.146 1067 A HN 0.534 nan 8.150 nan 0.000 0.518 1068 W N 2.141 123.426 121.300 -0.024 0.000 2.181 1068 W HA 0.405 5.065 4.660 -0.000 0.000 0.335 1068 W C 1.101 177.629 176.519 0.015 0.000 1.310 1068 W CA 0.553 57.886 57.345 -0.020 0.000 1.226 1068 W CB 0.951 30.380 29.460 -0.052 0.000 1.155 1068 W HN 0.926 nan 8.180 nan 0.000 0.565 1069 G N 0.787 109.807 108.800 0.367 0.000 2.574 1069 G HA2 0.340 4.300 3.960 -0.000 0.000 0.248 1069 G HA3 0.340 4.300 3.960 -0.000 0.000 0.248 1069 G C -0.779 174.243 174.900 0.204 0.000 1.422 1069 G CA -0.706 44.538 45.100 0.239 0.000 1.051 1069 G HN 0.274 nan 8.290 nan 0.000 0.560 1070 T N 1.587 116.238 114.554 0.162 0.000 2.761 1070 T HA 0.286 4.636 4.350 -0.000 0.000 0.296 1070 T C 0.125 174.923 174.700 0.163 0.000 0.934 1070 T CA 0.048 62.221 62.100 0.121 0.000 1.091 1070 T CB 0.742 69.659 68.868 0.082 0.000 0.896 1070 T HN 0.415 nan 8.240 nan 0.000 0.515 1071 E N 2.519 122.781 120.200 0.103 0.000 2.404 1071 E HA 0.143 4.493 4.350 -0.000 0.000 0.261 1071 E C 0.094 176.769 176.600 0.126 0.000 1.074 1071 E CA -0.185 56.271 56.400 0.094 0.000 0.917 1071 E CB 0.717 30.404 29.700 -0.023 0.000 0.965 1071 E HN 0.524 nan 8.360 nan 0.000 0.433 1072 Q N 1.951 121.847 119.800 0.160 0.000 2.356 1072 Q HA 0.388 4.727 4.340 -0.000 0.000 0.270 1072 Q C -1.192 174.816 176.000 0.013 0.000 1.058 1072 Q CA -0.714 55.179 55.803 0.151 0.000 0.802 1072 Q CB 1.381 30.338 28.738 0.365 0.000 1.303 1072 Q HN 0.387 nan 8.270 nan 0.000 0.444 1073 R N 1.957 122.437 120.500 -0.033 0.000 2.670 1073 R HA 0.403 4.743 4.340 -0.000 0.000 0.289 1073 R C -0.866 175.351 176.300 -0.139 0.000 0.965 1073 R CA -0.911 55.124 56.100 -0.108 0.000 0.899 1073 R CB 1.674 31.919 30.300 -0.091 0.000 1.173 1073 R HN 0.584 nan 8.270 nan 0.000 0.456 1074 E N 0.684 120.753 120.200 -0.218 0.000 2.254 1074 E HA 0.288 4.638 4.350 -0.000 0.000 0.261 1074 E C 0.120 176.628 176.600 -0.153 0.000 1.051 1074 E CA -0.451 55.811 56.400 -0.231 0.000 0.902 1074 E CB 1.451 30.911 29.700 -0.401 0.000 1.168 1074 E HN 0.724 nan 8.360 nan 0.000 0.423 1075 A N 0.257 122.986 122.820 -0.152 0.000 2.308 1075 A HA 0.225 4.544 4.320 -0.000 0.000 0.217 1075 A C 0.523 177.975 177.584 -0.221 0.000 1.216 1075 A CA 0.132 52.081 52.037 -0.147 0.000 0.864 1075 A CB -0.077 18.872 19.000 -0.086 0.000 0.902 1075 A HN 0.266 nan 8.150 nan 0.000 0.499 1076 V N -5.510 114.220 119.914 -0.307 0.000 3.102 1076 V HA 0.837 4.957 4.120 -0.000 0.000 0.312 1076 V C -0.840 175.217 176.094 -0.062 0.000 1.135 1076 V CA -1.122 61.011 62.300 -0.278 0.000 1.022 1076 V CB 1.802 33.266 31.823 -0.599 0.000 1.056 1076 V HN 0.246 nan 8.190 nan 0.000 0.436 1077 F N 3.908 123.753 119.950 -0.174 0.000 2.872 1077 F HA 0.588 5.115 4.527 -0.001 0.000 0.363 1077 F C -2.306 173.446 175.800 -0.080 0.000 1.357 1077 F CA -1.421 56.526 58.000 -0.087 0.000 1.174 1077 F CB 2.038 40.980 39.000 -0.098 0.000 1.860 1077 F HN 0.510 nan 8.300 nan 0.000 0.615 1078 P HA 0.153 nan 4.420 nan 0.000 0.228 1078 P C -1.043 175.833 177.300 -0.706 0.000 1.748 1078 P CA 0.429 63.272 63.100 -0.428 0.000 0.909 1078 P CB -0.605 30.854 31.700 -0.401 0.000 1.882 1079 F N 0.083 119.878 119.950 -0.259 0.000 2.556 1079 F HA 0.453 4.980 4.527 -0.001 0.000 0.314 1079 F C 0.226 176.187 175.800 0.268 0.000 1.106 1079 F CA -0.830 57.122 58.000 -0.080 0.000 0.911 1079 F CB 2.401 41.181 39.000 -0.368 0.000 1.190 1079 F HN -0.196 nan 8.300 nan 0.000 0.448 1080 Q N 3.410 123.508 119.800 0.497 0.000 2.285 1080 Q HA 0.432 4.772 4.340 -0.000 0.000 0.269 1080 Q C -2.754 173.434 176.000 0.314 0.000 1.030 1080 Q CA -2.208 53.841 55.803 0.411 0.000 0.788 1080 Q CB 2.145 31.023 28.738 0.232 0.000 1.266 1080 Q HN 0.193 nan 8.270 nan 0.000 0.438 1081 P HA 0.067 nan 4.420 nan 0.000 0.265 1081 P C 0.516 177.838 177.300 0.036 0.000 1.187 1081 P CA 1.083 64.178 63.100 -0.008 0.000 0.766 1081 P CB 0.543 32.184 31.700 -0.099 0.000 0.820 1082 G N 1.063 109.870 108.800 0.011 0.000 2.143 1082 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 1082 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 1082 G C 0.141 175.066 174.900 0.041 0.000 0.991 1082 G CA 0.054 45.163 45.100 0.016 0.000 0.689 1082 G HN 0.592 nan 8.290 nan 0.000 0.522 1083 S N -1.467 114.281 115.700 0.079 0.000 2.570 1083 S HA 0.681 5.151 4.470 -0.000 0.000 0.286 1083 S C 0.182 174.851 174.600 0.115 0.000 1.099 1083 S CA -0.573 57.682 58.200 0.091 0.000 0.913 1083 S CB 2.680 65.947 63.200 0.112 0.000 1.085 1083 S HN 0.678 nan 8.310 nan 0.000 0.480 1084 V N 1.958 121.924 119.914 0.085 0.000 2.614 1084 V HA 0.639 4.758 4.120 -0.000 0.000 0.291 1084 V C 0.328 176.523 176.094 0.167 0.000 1.049 1084 V CA -0.070 62.285 62.300 0.091 0.000 1.038 1084 V CB 0.801 32.645 31.823 0.036 0.000 0.980 1084 V HN 0.986 nan 8.190 nan 0.000 0.481 1085 A N 4.301 127.292 122.820 0.286 0.000 2.393 1085 A HA 0.775 5.095 4.320 -0.000 0.000 0.306 1085 A C -0.661 177.144 177.584 0.368 0.000 1.050 1085 A CA -0.645 51.600 52.037 0.347 0.000 0.724 1085 A CB 1.547 20.905 19.000 0.598 0.000 1.248 1085 A HN 0.827 nan 8.150 nan 0.000 0.424 1086 E N 1.061 121.395 120.200 0.223 0.000 2.222 1086 E HA 0.634 4.984 4.350 -0.000 0.000 0.267 1086 E C -1.213 175.465 176.600 0.131 0.000 0.884 1086 E CA -0.718 55.787 56.400 0.176 0.000 0.764 1086 E CB 1.973 31.720 29.700 0.079 0.000 1.169 1086 E HN 0.900 nan 8.360 nan 0.000 0.413 1087 V N 0.577 120.553 119.914 0.103 0.000 2.735 1087 V HA 0.685 4.805 4.120 -0.000 0.000 0.310 1087 V C -0.841 175.207 176.094 -0.075 0.000 1.061 1087 V CA -0.887 61.411 62.300 -0.003 0.000 0.913 1087 V CB 1.318 33.091 31.823 -0.084 0.000 1.005 1087 V HN 0.783 nan 8.190 nan 0.000 0.428 1088 C N 5.435 124.668 119.300 -0.113 0.000 2.340 1088 C HA 0.720 5.180 4.460 -0.000 0.000 0.323 1088 C C -0.036 174.859 174.990 -0.157 0.000 1.260 1088 C CA -0.462 58.488 59.018 -0.114 0.000 1.464 1088 C CB -0.081 27.611 27.740 -0.080 0.000 2.156 1088 C HN 0.832 nan 8.230 nan 0.000 0.476 1089 I N 3.073 123.556 120.570 -0.145 0.000 2.389 1089 I HA 0.357 4.527 4.170 -0.000 0.000 0.288 1089 I C 0.037 176.123 176.117 -0.050 0.000 0.999 1089 I CA 0.212 61.430 61.300 -0.137 0.000 1.129 1089 I CB 1.748 39.658 38.000 -0.151 0.000 1.288 1089 I HN 0.553 nan 8.210 nan 0.000 0.444 1090 T N 6.163 120.699 114.554 -0.030 0.000 2.794 1090 T HA 0.381 4.731 4.350 -0.000 0.000 0.280 1090 T C -0.651 174.120 174.700 0.118 0.000 0.987 1090 T CA -0.336 61.782 62.100 0.031 0.000 0.993 1090 T CB 1.132 69.993 68.868 -0.012 0.000 0.939 1090 T HN 0.298 nan 8.240 nan 0.000 0.449 1091 F N 3.170 123.114 119.950 -0.010 0.000 2.408 1091 F HA 0.519 5.046 4.527 -0.000 0.000 0.344 1091 F C -0.458 175.349 175.800 0.011 0.000 1.112 1091 F CA -0.484 57.523 58.000 0.012 0.000 1.096 1091 F CB 0.701 39.719 39.000 0.030 0.000 1.129 1091 F HN 0.427 nan 8.300 nan 0.000 0.486 1092 D N 3.636 123.686 120.400 -0.583 0.000 2.581 1092 D HA 0.116 4.756 4.640 -0.000 0.000 0.232 1092 D C 0.284 176.166 176.300 -0.697 0.000 1.143 1092 D CA -0.326 53.334 54.000 -0.567 0.000 0.881 1092 D CB 2.012 42.672 40.800 -0.233 0.000 1.500 1092 D HN 0.516 nan 8.370 nan 0.000 0.458 1093 Q N 1.165 120.677 119.800 -0.480 0.000 2.096 1093 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 1093 Q C 1.416 177.332 176.000 -0.140 0.000 0.982 1093 Q CA 2.275 57.901 55.803 -0.295 0.000 0.850 1093 Q CB -0.123 28.514 28.738 -0.169 0.000 0.901 1093 Q HN 0.539 nan 8.270 nan 0.000 0.422 1094 A N -0.635 122.115 122.820 -0.116 0.000 1.943 1094 A HA 0.123 4.443 4.320 -0.000 0.000 0.213 1094 A C 0.557 178.121 177.584 -0.032 0.000 1.181 1094 A CA 0.677 52.680 52.037 -0.058 0.000 0.653 1094 A CB 0.154 19.122 19.000 -0.052 0.000 0.833 1094 A HN 0.391 nan 8.150 nan 0.000 0.451 1095 N N -1.682 116.996 118.700 -0.036 0.000 2.708 1095 N HA 0.502 5.242 4.740 -0.000 0.000 0.257 1095 N C -1.964 173.579 175.510 0.055 0.000 1.373 1095 N CA -0.480 52.583 53.050 0.022 0.000 0.843 1095 N CB 1.475 39.969 38.487 0.013 0.000 1.503 1095 N HN 0.049 nan 8.380 nan 0.000 0.504 1096 L N 0.803 122.114 121.223 0.147 0.000 2.322 1096 L HA 0.484 4.824 4.340 -0.000 0.000 0.279 1096 L C 0.307 177.200 176.870 0.037 0.000 1.036 1096 L CA -0.103 54.831 54.840 0.157 0.000 0.807 1096 L CB 1.578 43.786 42.059 0.248 0.000 1.226 1096 L HN 0.424 nan 8.230 nan 0.000 0.433 1097 T N 2.219 116.747 114.554 -0.043 0.000 2.779 1097 T HA 0.584 4.933 4.350 -0.000 0.000 0.280 1097 T C -0.543 173.996 174.700 -0.269 0.000 0.987 1097 T CA -0.440 61.569 62.100 -0.152 0.000 0.966 1097 T CB 1.433 70.235 68.868 -0.110 0.000 0.933 1097 T HN 0.181 nan 8.240 nan 0.000 0.442 1098 V N 4.072 123.666 119.914 -0.532 0.000 2.384 1098 V HA 0.483 4.603 4.120 -0.000 0.000 0.287 1098 V C 0.088 175.929 176.094 -0.421 0.000 1.020 1098 V CA -0.885 61.051 62.300 -0.607 0.000 0.850 1098 V CB 1.584 32.771 31.823 -1.060 0.000 0.987 1098 V HN 0.720 nan 8.190 nan 0.000 0.436 1099 K N 5.495 125.760 120.400 -0.226 0.000 2.293 1099 K HA 0.621 4.941 4.320 -0.000 0.000 0.267 1099 K C -0.755 175.825 176.600 -0.035 0.000 1.010 1099 K CA -0.575 55.652 56.287 -0.099 0.000 0.875 1099 K CB 0.981 33.431 32.500 -0.083 0.000 1.106 1099 K HN 0.608 nan 8.250 nan 0.000 0.450 1100 L N 5.410 126.673 121.223 0.066 0.000 2.468 1100 L HA 0.247 4.587 4.340 -0.000 0.000 0.254 1100 L C -1.474 175.371 176.870 -0.041 0.000 1.171 1100 L CA -2.149 52.720 54.840 0.049 0.000 0.809 1100 L CB 0.411 42.541 42.059 0.119 0.000 1.155 1100 L HN 0.558 nan 8.230 nan 0.000 0.473 1101 P HA -0.201 nan 4.420 nan 0.000 0.217 1101 P C 0.387 177.639 177.300 -0.080 0.000 1.151 1101 P CA 1.368 64.389 63.100 -0.130 0.000 0.849 1101 P CB 0.001 31.548 31.700 -0.255 0.000 0.787 1102 D N -2.791 117.563 120.400 -0.077 0.000 2.342 1102 D HA 0.144 4.784 4.640 -0.000 0.000 0.221 1102 D C 1.357 177.673 176.300 0.027 0.000 1.101 1102 D CA 0.358 54.344 54.000 -0.023 0.000 0.837 1102 D CB -0.682 40.100 40.800 -0.030 0.000 0.938 1102 D HN 0.239 nan 8.370 nan 0.000 0.508 1103 G N -0.131 108.688 108.800 0.033 0.000 2.217 1103 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.246 1103 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.246 1103 G C -0.035 174.912 174.900 0.079 0.000 0.990 1103 G CA 0.023 45.146 45.100 0.040 0.000 0.627 1103 G HN 0.454 nan 8.290 nan 0.000 0.522 1104 Y N 2.629 122.935 120.300 0.009 0.000 2.610 1104 Y HA 0.471 5.021 4.550 -0.000 0.000 0.332 1104 Y C 0.581 176.536 175.900 0.091 0.000 1.201 1104 Y CA 0.593 58.725 58.100 0.053 0.000 1.465 1104 Y CB 0.472 38.971 38.460 0.065 0.000 1.283 1104 Y HN 0.363 nan 8.280 nan 0.000 0.563 1105 E N 6.267 126.240 120.200 -0.378 0.000 2.256 1105 E HA 0.467 4.817 4.350 -0.000 0.000 0.267 1105 E C -1.567 174.915 176.600 -0.197 0.000 0.892 1105 E CA -0.862 55.411 56.400 -0.212 0.000 0.775 1105 E CB 2.042 31.632 29.700 -0.183 0.000 1.207 1105 E HN 0.498 nan 8.360 nan 0.000 0.420 1106 F N -1.000 118.888 119.950 -0.103 0.000 2.645 1106 F HA 0.630 5.156 4.527 -0.001 0.000 0.310 1106 F C -1.190 174.646 175.800 0.060 0.000 1.102 1106 F CA -1.167 56.826 58.000 -0.012 0.000 0.952 1106 F CB 1.212 40.295 39.000 0.137 0.000 1.326 1106 F HN 0.094 nan 8.300 nan 0.000 0.456 1107 K N 1.266 121.799 120.400 0.223 0.000 2.208 1107 K HA 0.651 4.971 4.320 -0.000 0.000 0.247 1107 K C -2.105 174.719 176.600 0.372 0.000 0.953 1107 K CA -0.841 55.532 56.287 0.143 0.000 0.837 1107 K CB 2.656 35.205 32.500 0.082 0.000 1.131 1107 K HN 0.660 nan 8.250 nan 0.000 0.431 1108 F N 3.668 123.697 119.950 0.131 0.000 2.539 1108 F HA 0.319 4.846 4.527 -0.000 0.000 0.318 1108 F C -2.420 173.457 175.800 0.129 0.000 1.135 1108 F CA -2.367 55.744 58.000 0.185 0.000 0.915 1108 F CB 1.534 40.675 39.000 0.236 0.000 1.176 1108 F HN 0.317 nan 8.300 nan 0.000 0.440 1109 P HA -0.026 nan 4.420 nan 0.000 0.265 1109 P C -0.731 176.484 177.300 -0.142 0.000 1.193 1109 P CA 0.055 63.011 63.100 -0.240 0.000 0.765 1109 P CB 0.674 32.202 31.700 -0.287 0.000 0.823 1110 N N 2.989 121.699 118.700 0.016 0.000 3.124 1110 N HA 0.039 4.779 4.740 -0.000 0.000 0.284 1110 N C 1.198 176.752 175.510 0.073 0.000 1.209 1110 N CA -0.153 52.973 53.050 0.126 0.000 1.149 1110 N CB -0.414 38.180 38.487 0.178 0.000 1.434 1110 N HN 0.199 nan 8.380 nan 0.000 0.529 1111 R N 0.439 120.960 120.500 0.035 0.000 2.105 1111 R HA -0.101 4.239 4.340 -0.000 0.000 0.239 1111 R C 0.852 177.187 176.300 0.058 0.000 1.135 1111 R CA 1.142 57.257 56.100 0.025 0.000 0.967 1111 R CB -0.076 30.236 30.300 0.019 0.000 0.861 1111 R HN 0.327 nan 8.270 nan 0.000 0.442 1112 L N 0.918 122.196 121.223 0.091 0.000 2.554 1112 L HA 0.030 4.369 4.340 -0.000 0.000 0.226 1112 L C 0.056 176.975 176.870 0.083 0.000 1.137 1112 L CA 0.627 55.514 54.840 0.079 0.000 0.863 1112 L CB -0.516 41.593 42.059 0.084 0.000 0.985 1112 L HN 0.209 nan 8.230 nan 0.000 0.451 1113 N N -0.120 118.640 118.700 0.100 0.000 2.735 1113 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 1113 N C -0.229 175.365 175.510 0.140 0.000 1.083 1113 N CA 0.312 53.423 53.050 0.101 0.000 0.703 1113 N CB -1.251 37.273 38.487 0.060 0.000 1.005 1113 N HN 0.115 nan 8.380 nan 0.000 0.550 1114 L N 1.244 122.589 121.223 0.204 0.000 2.456 1114 L HA 0.022 4.362 4.340 -0.000 0.000 0.272 1114 L C 1.814 178.920 176.870 0.394 0.000 1.189 1114 L CA 0.935 55.909 54.840 0.224 0.000 0.846 1114 L CB 0.334 42.474 42.059 0.134 0.000 1.111 1114 L HN 0.135 nan 8.230 nan 0.000 0.475 1115 E N 1.769 122.137 120.200 0.280 0.000 2.472 1115 E HA 0.410 4.759 4.350 -0.000 0.000 0.196 1115 E C -0.269 176.588 176.600 0.428 0.000 1.033 1115 E CA 0.223 56.800 56.400 0.296 0.000 0.886 1115 E CB 0.592 30.381 29.700 0.148 0.000 0.944 1115 E HN 0.655 nan 8.360 nan 0.000 0.492 1116 A N 0.859 123.853 122.820 0.289 0.000 2.599 1116 A HA 0.515 4.835 4.320 -0.000 0.000 0.294 1116 A C -1.559 175.875 177.584 -0.249 0.000 1.055 1116 A CA -0.716 51.386 52.037 0.108 0.000 0.683 1116 A CB 0.926 19.990 19.000 0.107 0.000 1.278 1116 A HN 0.072 nan 8.150 nan 0.000 0.412 1117 I N 1.556 121.913 120.570 -0.354 0.000 2.330 1117 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 1117 I C 0.185 176.259 176.117 -0.071 0.000 1.001 1117 I CA -0.329 60.799 61.300 -0.286 0.000 1.193 1117 I CB 1.677 39.456 38.000 -0.369 0.000 1.345 1117 I HN 0.803 nan 8.210 nan 0.000 0.461 1118 N N 3.942 122.641 118.700 -0.001 0.000 2.197 1118 N HA 0.082 4.822 4.740 -0.000 0.000 0.201 1118 N C -0.830 174.757 175.510 0.128 0.000 1.148 1118 N CA -0.140 52.939 53.050 0.049 0.000 0.883 1118 N CB 0.640 39.152 38.487 0.043 0.000 1.012 1118 N HN 0.510 nan 8.380 nan 0.000 0.507 1119 Y N 1.179 121.475 120.300 -0.007 0.000 2.391 1119 Y HA 0.593 5.143 4.550 -0.000 0.000 0.341 1119 Y C -1.322 174.606 175.900 0.047 0.000 0.965 1119 Y CA -1.106 57.007 58.100 0.021 0.000 1.067 1119 Y CB 1.126 39.594 38.460 0.013 0.000 1.199 1119 Y HN -0.227 nan 8.280 nan 0.000 0.450 1120 M N 5.819 125.083 119.600 -0.560 0.000 2.324 1120 M HA 0.834 5.314 4.480 -0.000 0.000 0.288 1120 M C -2.156 173.796 176.300 -0.579 0.000 1.097 1120 M CA -0.518 54.543 55.300 -0.398 0.000 0.928 1120 M CB 1.823 34.373 32.600 -0.083 0.000 1.648 1120 M HN 0.858 nan 8.290 nan 0.000 0.460 1121 A N 3.284 125.882 122.820 -0.371 0.000 2.455 1121 A HA 0.938 5.258 4.320 -0.000 0.000 0.300 1121 A C -1.538 176.065 177.584 0.032 0.000 1.040 1121 A CA -0.501 51.427 52.037 -0.182 0.000 0.697 1121 A CB 1.632 20.557 19.000 -0.125 0.000 1.265 1121 A HN 1.025 nan 8.150 nan 0.000 0.407 1122 A N 1.488 124.355 122.820 0.079 0.000 2.337 1122 A HA 0.850 5.170 4.320 -0.000 0.000 0.329 1122 A C -0.764 176.925 177.584 0.174 0.000 1.146 1122 A CA -0.315 51.822 52.037 0.166 0.000 0.800 1122 A CB 1.236 20.341 19.000 0.175 0.000 1.220 1122 A HN 0.880 nan 8.150 nan 0.000 0.472 1123 D N -0.785 119.751 120.400 0.226 0.000 2.643 1123 D HA 0.626 5.265 4.640 -0.000 0.000 0.283 1123 D C 0.245 176.694 176.300 0.248 0.000 1.242 1123 D CA 1.081 55.203 54.000 0.203 0.000 0.863 1123 D CB 1.698 42.616 40.800 0.196 0.000 1.382 1123 D HN 1.671 nan 8.370 nan 0.000 0.444 1124 G N 0.669 109.591 108.800 0.204 0.000 2.615 1124 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.218 1124 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.218 1124 G C -0.841 174.184 174.900 0.209 0.000 1.339 1124 G CA -0.063 45.171 45.100 0.223 0.000 0.884 1124 G HN 0.559 nan 8.290 nan 0.000 0.559 1125 D N 0.583 121.123 120.400 0.234 0.000 2.845 1125 D HA 0.428 5.068 4.640 -0.000 0.000 0.235 1125 D C -0.533 175.853 176.300 0.143 0.000 1.158 1125 D CA 0.576 54.660 54.000 0.141 0.000 0.990 1125 D CB 0.055 40.895 40.800 0.066 0.000 1.094 1125 D HN 0.311 nan 8.370 nan 0.000 0.486 1126 F N 1.407 121.278 119.950 -0.132 0.000 2.730 1126 F HA 0.200 4.727 4.527 -0.000 0.000 0.335 1126 F C -0.600 175.086 175.800 -0.190 0.000 1.212 1126 F CA -1.108 56.680 58.000 -0.354 0.000 1.016 1126 F CB 1.391 39.887 39.000 -0.839 0.000 1.290 1126 F HN -0.279 nan 8.300 nan 0.000 0.495 1127 K N 7.865 127.984 120.400 -0.469 0.000 2.263 1127 K HA 0.447 4.767 4.320 -0.000 0.000 0.282 1127 K C -0.238 176.019 176.600 -0.572 0.000 1.089 1127 K CA -0.409 55.651 56.287 -0.379 0.000 0.907 1127 K CB 0.402 32.760 32.500 -0.235 0.000 1.148 1127 K HN 0.698 nan 8.250 nan 0.000 0.470 1128 I N 5.298 125.601 120.570 -0.445 0.000 2.741 1128 I HA -0.110 4.060 4.170 -0.000 0.000 0.288 1128 I C 1.132 177.096 176.117 -0.255 0.000 1.192 1128 I CA 0.222 61.295 61.300 -0.379 0.000 1.426 1128 I CB 0.551 38.452 38.000 -0.164 0.000 1.367 1128 I HN 0.591 nan 8.210 nan 0.000 0.563 1129 K N 5.004 125.259 120.400 -0.241 0.000 2.335 1129 K HA 0.206 4.526 4.320 -0.000 0.000 0.195 1129 K C 0.016 176.559 176.600 -0.095 0.000 1.058 1129 K CA 0.481 56.678 56.287 -0.150 0.000 0.988 1129 K CB 0.257 32.671 32.500 -0.143 0.000 0.880 1129 K HN 0.850 nan 8.250 nan 0.000 0.513 1130 C N -2.081 117.163 119.300 -0.092 0.000 3.283 1130 C HA 0.704 5.164 4.460 -0.000 0.000 0.359 1130 C C -0.972 173.968 174.990 -0.084 0.000 1.160 1130 C CA -1.116 57.864 59.018 -0.063 0.000 1.232 1130 C CB 0.935 28.647 27.740 -0.047 0.000 1.571 1130 C HN -0.104 nan 8.230 nan 0.000 0.522 1131 V N 1.606 121.457 119.914 -0.104 0.000 2.760 1131 V HA 0.887 5.007 4.120 -0.000 0.000 0.309 1131 V C 0.255 176.150 176.094 -0.331 0.000 1.077 1131 V CA 0.100 62.240 62.300 -0.265 0.000 0.910 1131 V CB 1.803 33.415 31.823 -0.351 0.000 1.008 1131 V HN 1.595 nan 8.190 nan 0.000 0.424 1132 A N 4.151 126.722 122.820 -0.414 0.000 2.330 1132 A HA 0.899 5.218 4.320 -0.000 0.000 0.313 1132 A C -1.196 176.160 177.584 -0.380 0.000 1.124 1132 A CA -0.332 51.553 52.037 -0.253 0.000 0.774 1132 A CB 0.627 19.565 19.000 -0.104 0.000 1.198 1132 A HN 0.645 nan 8.150 nan 0.000 0.465 1133 F N 2.524 122.475 119.950 0.002 0.000 2.291 1133 F HA 0.466 4.993 4.527 -0.000 0.000 0.368 1133 F C 0.317 176.123 175.800 0.009 0.000 1.085 1133 F CA -0.220 57.783 58.000 0.005 0.000 1.165 1133 F CB 0.254 39.255 39.000 0.003 0.000 1.429 1133 F HN 0.689 nan 8.300 nan 0.000 0.503 1134 D N 0.000 120.474 120.400 0.124 0.000 6.856 1134 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1134 D CA 0.000 54.053 54.000 0.088 0.000 0.868 1134 D CB 0.000 40.862 40.800 0.103 0.000 0.688 1134 D HN 0.000 nan 8.370 nan 0.000 0.683