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 1w6o_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 0.000 177.602 177.584 0.030 0.000 1.274 1001 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1001 A CB 0.000 19.008 19.000 0.014 0.000 0.831 1002 S N 0.332 116.057 115.700 0.043 0.000 2.521 1002 S HA 0.173 4.643 4.470 -0.000 0.000 0.246 1002 S C 1.129 175.767 174.600 0.063 0.000 1.059 1002 S CA 2.594 60.830 58.200 0.060 0.000 1.302 1002 S CB -0.413 62.831 63.200 0.074 0.000 1.216 1002 S HN 2.110 nan 8.310 nan 0.000 0.421 1003 G N -0.330 108.511 108.800 0.068 0.000 2.718 1003 G HA2 0.544 4.503 3.960 -0.000 0.000 0.295 1003 G HA3 0.544 4.503 3.960 -0.000 0.000 0.295 1003 G C -1.397 173.534 174.900 0.052 0.000 1.421 1003 G CA -0.554 44.588 45.100 0.069 0.000 0.902 1003 G HN 0.686 nan 8.290 nan 0.000 0.501 1004 L N 1.026 122.272 121.223 0.038 0.000 2.525 1004 L HA 0.463 4.803 4.340 -0.000 0.000 0.278 1004 L C -0.265 176.611 176.870 0.010 0.000 1.218 1004 L CA 0.394 55.249 54.840 0.024 0.000 0.878 1004 L CB 0.848 42.920 42.059 0.021 0.000 1.127 1004 L HN 0.249 nan 8.230 nan 0.000 0.492 1005 V N 5.613 125.526 119.914 -0.001 0.000 2.482 1005 V HA 0.786 4.905 4.120 -0.000 0.000 0.295 1005 V C -0.071 175.997 176.094 -0.043 0.000 1.026 1005 V CA -0.203 62.065 62.300 -0.052 0.000 0.856 1005 V CB 1.133 32.964 31.823 0.013 0.000 1.001 1005 V HN 1.052 nan 8.190 nan 0.000 0.424 1006 A N 3.955 126.716 122.820 -0.100 0.000 2.355 1006 A HA 0.968 5.288 4.320 -0.000 0.000 0.317 1006 A C -0.063 177.489 177.584 -0.053 0.000 1.094 1006 A CA -0.351 51.664 52.037 -0.038 0.000 0.764 1006 A CB 1.727 20.755 19.000 0.047 0.000 1.230 1006 A HN 1.032 nan 8.150 nan 0.000 0.448 1007 S N 1.035 116.739 115.700 0.006 0.000 2.671 1007 S HA 0.650 5.120 4.470 -0.000 0.000 0.299 1007 S C 0.023 174.624 174.600 0.003 0.000 1.116 1007 S CA -0.416 57.821 58.200 0.061 0.000 0.912 1007 S CB 0.952 64.221 63.200 0.116 0.000 1.130 1007 S HN 0.932 nan 8.310 nan 0.000 0.501 1008 N N -0.608 118.103 118.700 0.017 0.000 2.776 1008 N HA -0.138 4.601 4.740 -0.000 0.000 0.249 1008 N C 0.077 175.552 175.510 -0.059 0.000 1.111 1008 N CA 0.472 53.512 53.050 -0.017 0.000 0.711 1008 N CB -1.285 37.184 38.487 -0.029 0.000 1.065 1008 N HN 0.452 nan 8.380 nan 0.000 0.556 1009 L N 0.631 121.824 121.223 -0.050 0.000 2.093 1009 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 1009 L C 1.316 178.159 176.870 -0.045 0.000 1.085 1009 L CA 1.567 56.354 54.840 -0.088 0.000 0.755 1009 L CB -0.626 41.437 42.059 0.006 0.000 0.904 1009 L HN 0.442 nan 8.230 nan 0.000 0.435 1010 N N -0.417 118.279 118.700 -0.008 0.000 2.714 1010 N HA -0.249 4.490 4.740 -0.000 0.000 0.252 1010 N C -0.358 175.180 175.510 0.047 0.000 1.014 1010 N CA 0.216 53.275 53.050 0.016 0.000 0.735 1010 N CB -1.033 37.457 38.487 0.005 0.000 0.924 1010 N HN 0.171 nan 8.380 nan 0.000 0.540 1011 L N 0.522 121.780 121.223 0.058 0.000 2.369 1011 L HA 0.379 4.719 4.340 -0.000 0.000 0.279 1011 L C 0.522 177.512 176.870 0.199 0.000 1.108 1011 L CA 0.030 54.940 54.840 0.116 0.000 0.852 1011 L CB 0.436 42.559 42.059 0.106 0.000 1.169 1011 L HN 0.100 nan 8.230 nan 0.000 0.452 1012 K N 6.031 126.562 120.400 0.219 0.000 2.090 1012 K HA 0.511 4.830 4.320 -0.000 0.000 0.249 1012 K C -2.431 174.346 176.600 0.294 0.000 0.995 1012 K CA -1.983 54.463 56.287 0.264 0.000 0.914 1012 K CB 0.620 33.201 32.500 0.135 0.000 1.057 1012 K HN 0.312 nan 8.250 nan 0.000 0.462 1013 P HA 0.033 nan 4.420 nan 0.000 0.265 1013 P C 0.148 177.410 177.300 -0.064 0.000 1.193 1013 P CA 1.044 64.027 63.100 -0.195 0.000 0.765 1013 P CB 0.561 32.089 31.700 -0.287 0.000 0.823 1014 G N 1.595 110.353 108.800 -0.070 0.000 2.217 1014 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.246 1014 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.246 1014 G C 0.208 175.122 174.900 0.025 0.000 0.990 1014 G CA -0.217 44.868 45.100 -0.025 0.000 0.627 1014 G HN 0.534 nan 8.290 nan 0.000 0.522 1018 R N 4.100 124.488 120.500 -0.187 0.000 2.338 1018 R HA 0.875 5.215 4.340 -0.000 0.000 0.317 1018 R C -1.712 174.497 176.300 -0.151 0.000 0.968 1018 R CA -0.557 55.461 56.100 -0.136 0.000 0.849 1018 R CB 1.557 31.796 30.300 -0.102 0.000 1.128 1018 R HN 0.523 nan 8.270 nan 0.000 0.448 1019 V N 5.370 125.242 119.914 -0.070 0.000 2.483 1019 V HA 0.461 4.581 4.120 -0.000 0.000 0.297 1019 V C -0.336 175.821 176.094 0.105 0.000 1.027 1019 V CA -0.803 61.495 62.300 -0.003 0.000 0.855 1019 V CB 1.570 33.427 31.823 0.057 0.000 0.995 1019 V HN 0.721 nan 8.190 nan 0.000 0.424 1020 R N 2.767 123.300 120.500 0.055 0.000 2.562 1020 R HA 0.807 5.147 4.340 -0.000 0.000 0.298 1020 R C -0.180 176.063 176.300 -0.095 0.000 0.961 1020 R CA -0.161 55.977 56.100 0.064 0.000 0.881 1020 R CB 2.049 32.349 30.300 -0.000 0.000 1.159 1020 R HN 0.931 nan 8.270 nan 0.000 0.450 1021 G N 1.912 110.583 108.800 -0.214 0.000 2.649 1021 G HA2 0.260 4.220 3.960 -0.000 0.000 0.290 1021 G HA3 0.260 4.220 3.960 -0.000 0.000 0.290 1021 G C -1.583 172.925 174.900 -0.653 0.000 1.426 1021 G CA -0.685 43.851 45.100 -0.940 0.000 0.794 1021 G HN 0.543 nan 8.290 nan 0.000 0.483 1022 E N -0.127 119.690 120.200 -0.638 0.000 2.134 1022 E HA 0.438 4.788 4.350 -0.000 0.000 0.278 1022 E C -0.462 176.038 176.600 -0.166 0.000 0.959 1022 E CA -0.574 55.671 56.400 -0.259 0.000 0.783 1022 E CB 2.483 32.071 29.700 -0.186 0.000 1.095 1022 E HN 0.197 nan 8.360 nan 0.000 0.399 1023 V N 2.968 122.919 119.914 0.061 0.000 2.488 1023 V HA 0.192 4.312 4.120 -0.000 0.000 0.277 1023 V C 0.597 176.687 176.094 -0.007 0.000 1.046 1023 V CA -0.539 61.829 62.300 0.114 0.000 0.986 1023 V CB 0.871 32.839 31.823 0.242 0.000 0.989 1023 V HN 0.806 nan 8.190 nan 0.000 0.475 1024 A N 8.644 131.435 122.820 -0.047 0.000 2.561 1024 A HA 0.234 4.554 4.320 -0.000 0.000 0.234 1024 A C -0.529 176.996 177.584 -0.098 0.000 1.055 1024 A CA -0.526 51.469 52.037 -0.071 0.000 0.756 1024 A CB -0.166 18.796 19.000 -0.064 0.000 0.986 1024 A HN 0.759 nan 8.150 nan 0.000 0.505 1025 P HA -0.119 nan 4.420 nan 0.000 0.225 1025 P C 0.213 177.465 177.300 -0.081 0.000 1.148 1025 P CA 1.534 64.599 63.100 -0.058 0.000 0.779 1025 P CB 0.113 31.793 31.700 -0.034 0.000 0.780 1026 D N -1.436 118.906 120.400 -0.097 0.000 2.571 1026 D HA 0.195 4.835 4.640 -0.000 0.000 0.239 1026 D C 0.234 176.445 176.300 -0.149 0.000 1.267 1026 D CA -0.649 53.292 54.000 -0.098 0.000 0.823 1026 D CB -0.198 40.568 40.800 -0.057 0.000 1.056 1026 D HN -0.069 nan 8.370 nan 0.000 0.494 1027 A N 1.007 123.667 122.820 -0.266 0.000 2.587 1027 A HA 0.058 4.378 4.320 -0.000 0.000 0.235 1027 A C 1.162 178.538 177.584 -0.347 0.000 1.044 1027 A CA 0.209 52.019 52.037 -0.378 0.000 0.754 1027 A CB 0.645 19.201 19.000 -0.741 0.000 0.968 1027 A HN 0.060 nan 8.150 nan 0.000 0.509 1028 K N 0.127 120.488 120.400 -0.065 0.000 2.424 1028 K HA 0.231 4.551 4.320 -0.000 0.000 0.198 1028 K C 0.294 177.078 176.600 0.307 0.000 1.190 1028 K CA 1.123 57.467 56.287 0.094 0.000 0.935 1028 K CB 0.623 33.142 32.500 0.033 0.000 1.087 1028 K HN 0.847 nan 8.250 nan 0.000 0.524 1029 S N -0.156 115.739 115.700 0.325 0.000 2.614 1029 S HA 0.503 4.973 4.470 -0.000 0.000 0.280 1029 S C -1.920 172.861 174.600 0.302 0.000 1.111 1029 S CA -0.914 57.468 58.200 0.302 0.000 0.847 1029 S CB 0.321 63.582 63.200 0.102 0.000 1.079 1029 S HN 0.128 nan 8.310 nan 0.000 0.452 1030 F N 1.441 121.427 119.950 0.061 0.000 2.645 1030 F HA 0.932 5.459 4.527 -0.000 0.000 0.310 1030 F C -1.729 173.995 175.800 -0.127 0.000 1.102 1030 F CA -0.912 57.093 58.000 0.008 0.000 0.952 1030 F CB 1.101 40.132 39.000 0.051 0.000 1.326 1030 F HN 0.469 nan 8.300 nan 0.000 0.456 1031 V N 2.707 122.734 119.914 0.187 0.000 2.925 1031 V HA 0.579 4.699 4.120 -0.000 0.000 0.311 1031 V C -0.949 175.268 176.094 0.204 0.000 1.104 1031 V CA -0.883 61.416 62.300 -0.002 0.000 0.954 1031 V CB 2.177 34.023 31.823 0.038 0.000 1.022 1031 V HN 0.837 nan 8.190 nan 0.000 0.427 1032 L N 3.860 125.175 121.223 0.154 0.000 2.404 1032 L HA 0.576 4.916 4.340 -0.000 0.000 0.272 1032 L C -0.850 176.122 176.870 0.171 0.000 0.980 1032 L CA -0.476 54.492 54.840 0.212 0.000 0.836 1032 L CB 1.918 44.132 42.059 0.259 0.000 1.238 1032 L HN 0.575 nan 8.230 nan 0.000 0.408 1033 N N 4.691 123.501 118.700 0.183 0.000 2.399 1033 N HA 0.721 5.461 4.740 -0.000 0.000 0.295 1033 N C -1.043 174.573 175.510 0.177 0.000 1.048 1033 N CA -0.354 52.844 53.050 0.247 0.000 0.886 1033 N CB 2.706 41.416 38.487 0.371 0.000 1.185 1033 N HN 0.414 nan 8.380 nan 0.000 0.487 1034 L N 0.659 121.999 121.223 0.195 0.000 2.401 1034 L HA 0.842 5.182 4.340 -0.000 0.000 0.266 1034 L C 0.668 177.644 176.870 0.178 0.000 0.991 1034 L CA -0.670 54.256 54.840 0.143 0.000 0.818 1034 L CB 2.239 44.332 42.059 0.056 0.000 1.321 1034 L HN 0.692 nan 8.230 nan 0.000 0.413 1035 G N 1.193 110.097 108.800 0.173 0.000 2.399 1035 G HA2 0.051 4.011 3.960 -0.000 0.000 0.256 1035 G HA3 0.051 4.011 3.960 -0.000 0.000 0.256 1035 G C -0.434 174.515 174.900 0.081 0.000 1.236 1035 G CA -0.081 45.080 45.100 0.101 0.000 0.914 1035 G HN 0.524 nan 8.290 nan 0.000 0.482 1036 K N -0.095 120.317 120.400 0.019 0.000 2.098 1036 K HA 0.216 4.535 4.320 -0.000 0.000 0.203 1036 K C 0.362 176.932 176.600 -0.050 0.000 1.051 1036 K CA 1.995 58.279 56.287 -0.006 0.000 0.957 1036 K CB 0.016 32.500 32.500 -0.027 0.000 0.738 1036 K HN 0.659 nan 8.250 nan 0.000 0.447 1037 D N -2.572 117.699 120.400 -0.215 0.000 2.779 1037 D HA -0.035 4.605 4.640 -0.000 0.000 0.331 1037 D C 0.411 176.165 176.300 -0.910 0.000 1.331 1037 D CA -0.190 53.458 54.000 -0.588 0.000 0.866 1037 D CB 0.632 41.234 40.800 -0.329 0.000 1.409 1037 D HN -0.099 nan 8.370 nan 0.000 0.486 1038 S N -0.810 114.253 115.700 -1.061 0.000 2.440 1038 S HA -0.173 4.296 4.470 -0.000 0.000 0.238 1038 S C 0.774 175.188 174.600 -0.310 0.000 1.010 1038 S CA 0.994 58.814 58.200 -0.633 0.000 0.972 1038 S CB -0.621 62.383 63.200 -0.326 0.000 0.774 1038 S HN 0.491 nan 8.310 nan 0.000 0.501 1039 N N 1.735 120.265 118.700 -0.284 0.000 2.236 1039 N HA 0.171 4.911 4.740 -0.000 0.000 0.196 1039 N C -0.682 174.707 175.510 -0.202 0.000 1.114 1039 N CA 0.071 52.982 53.050 -0.232 0.000 0.859 1039 N CB 0.163 38.537 38.487 -0.189 0.000 0.982 1039 N HN 0.446 nan 8.380 nan 0.000 0.493 1040 N N 1.137 119.734 118.700 -0.172 0.000 2.664 1040 N HA 0.280 5.020 4.740 -0.000 0.000 0.257 1040 N C -1.089 174.400 175.510 -0.036 0.000 1.108 1040 N CA -0.132 52.861 53.050 -0.096 0.000 0.822 1040 N CB 1.773 40.214 38.487 -0.078 0.000 1.199 1040 N HN -0.006 nan 8.380 nan 0.000 0.529 1041 L N 1.169 122.400 121.223 0.013 0.000 2.296 1041 L HA 0.411 4.751 4.340 -0.000 0.000 0.286 1041 L C 1.738 178.713 176.870 0.175 0.000 1.023 1041 L CA -0.892 54.018 54.840 0.117 0.000 0.812 1041 L CB 1.556 43.724 42.059 0.181 0.000 1.223 1041 L HN 0.528 nan 8.230 nan 0.000 0.421 1042 C N 1.513 120.917 119.300 0.173 0.000 2.495 1042 C HA 0.369 4.828 4.460 -0.000 0.000 0.275 1042 C C 0.348 175.544 174.990 0.343 0.000 1.392 1042 C CA -0.240 58.921 59.018 0.239 0.000 1.766 1042 C CB -0.603 27.238 27.740 0.168 0.000 1.933 1042 C HN 0.641 nan 8.230 nan 0.000 0.519 1043 L N 0.714 122.086 121.223 0.249 0.000 2.580 1043 L HA 0.477 4.817 4.340 -0.000 0.000 0.266 1043 L C -1.197 175.793 176.870 0.200 0.000 0.955 1043 L CA -0.469 54.474 54.840 0.172 0.000 0.886 1043 L CB 0.946 43.079 42.059 0.123 0.000 1.263 1043 L HN 0.403 nan 8.230 nan 0.000 0.406 1044 H N 4.898 124.011 119.070 0.071 0.000 2.661 1044 H HA 0.417 4.973 4.556 -0.000 0.000 0.290 1044 H C -1.706 173.627 175.328 0.009 0.000 1.082 1044 H CA -0.462 55.662 56.048 0.126 0.000 1.234 1044 H CB 0.609 30.522 29.762 0.252 0.000 1.387 1044 H HN 0.491 nan 8.280 nan 0.000 0.476 1045 F N 5.484 125.217 119.950 -0.363 0.000 2.375 1045 F HA 0.288 4.815 4.527 -0.001 0.000 0.362 1045 F C -0.475 174.973 175.800 -0.588 0.000 1.129 1045 F CA -0.446 57.330 58.000 -0.373 0.000 1.154 1045 F CB 0.270 39.151 39.000 -0.198 0.000 1.205 1045 F HN 0.679 nan 8.300 nan 0.000 0.513 1046 N N 7.851 125.922 118.700 -1.048 0.000 2.776 1046 N HA 0.359 5.099 4.740 -0.000 0.000 0.245 1046 N C -2.925 172.004 175.510 -0.969 0.000 1.121 1046 N CA -1.904 50.562 53.050 -0.973 0.000 0.852 1046 N CB 1.068 39.128 38.487 -0.711 0.000 1.142 1046 N HN 0.212 nan 8.380 nan 0.000 0.514 1047 P HA 0.138 nan 4.420 nan 0.000 0.276 1047 P C -1.052 175.876 177.300 -0.620 0.000 1.264 1047 P CA 0.150 62.599 63.100 -1.084 0.000 0.769 1047 P CB 0.495 31.050 31.700 -1.908 0.000 0.840 1048 R N 3.470 123.787 120.500 -0.305 0.000 2.246 1048 R HA 0.339 4.678 4.340 -0.000 0.000 0.332 1048 R C 0.370 176.467 176.300 -0.339 0.000 0.974 1048 R CA -0.394 55.576 56.100 -0.217 0.000 0.837 1048 R CB 0.474 30.671 30.300 -0.171 0.000 1.145 1048 R HN 0.408 nan 8.270 nan 0.000 0.467 1049 F N 0.859 120.762 119.950 -0.078 0.000 2.187 1049 F HA -0.009 4.518 4.527 -0.000 0.000 0.295 1049 F C 1.038 176.720 175.800 -0.198 0.000 1.091 1049 F CA 0.546 58.449 58.000 -0.162 0.000 1.308 1049 F CB 0.146 39.174 39.000 0.046 0.000 1.030 1049 F HN 0.413 nan 8.300 nan 0.000 0.487 1050 N N 0.001 118.747 118.700 0.077 0.000 2.827 1050 N HA 0.499 5.238 4.740 -0.000 0.000 0.240 1050 N C -1.665 173.816 175.510 -0.048 0.000 1.352 1050 N CA 0.093 53.132 53.050 -0.017 0.000 0.760 1050 N CB 0.745 39.234 38.487 0.002 0.000 1.426 1050 N HN 0.182 nan 8.380 nan 0.000 0.561 1051 A N 1.761 124.526 122.820 -0.091 0.000 2.577 1051 A HA 0.541 4.860 4.320 -0.000 0.000 0.297 1051 A C -0.453 177.049 177.584 -0.136 0.000 1.060 1051 A CA -0.539 51.388 52.037 -0.184 0.000 0.697 1051 A CB 0.668 19.559 19.000 -0.182 0.000 1.281 1051 A HN 0.651 nan 8.150 nan 0.000 0.402 1052 H N 0.593 119.629 119.070 -0.056 0.000 2.861 1052 H HA -0.247 4.309 4.556 -0.000 0.000 0.289 1052 H C 1.474 176.759 175.328 -0.070 0.000 1.176 1052 H CA 2.259 58.268 56.048 -0.065 0.000 1.146 1052 H CB -1.359 28.352 29.762 -0.086 0.000 1.330 1052 H HN 2.541 nan 8.280 nan 0.000 0.379 1053 G N -0.429 108.368 108.800 -0.006 0.000 2.175 1053 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 1053 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 1053 G C -0.111 174.758 174.900 -0.051 0.000 0.982 1053 G CA 0.331 45.416 45.100 -0.025 0.000 0.641 1053 G HN 0.509 nan 8.290 nan 0.000 0.527 1054 D N 1.001 121.364 120.400 -0.062 0.000 2.177 1054 D HA 0.617 5.257 4.640 -0.000 0.000 0.247 1054 D C 0.221 176.426 176.300 -0.157 0.000 1.063 1054 D CA 0.685 54.617 54.000 -0.113 0.000 0.867 1054 D CB 1.631 42.357 40.800 -0.124 0.000 1.168 1054 D HN 0.629 nan 8.370 nan 0.000 0.445 1055 A N 2.746 125.447 122.820 -0.199 0.000 2.310 1055 A HA 0.399 4.718 4.320 -0.000 0.000 0.304 1055 A C -0.122 177.206 177.584 -0.427 0.000 1.231 1055 A CA -0.685 51.207 52.037 -0.243 0.000 0.799 1055 A CB 0.252 19.155 19.000 -0.163 0.000 1.162 1055 A HN 0.539 nan 8.150 nan 0.000 0.486 1056 N N 0.956 119.209 118.700 -0.746 0.000 2.671 1056 N HA -0.124 4.616 4.740 -0.000 0.000 0.261 1056 N C -0.631 174.186 175.510 -1.154 0.000 1.053 1056 N CA 1.820 53.886 53.050 -1.640 0.000 0.732 1056 N CB -0.907 36.974 38.487 -1.010 0.000 0.887 1056 N HN 0.676 nan 8.380 nan 0.000 0.546 1057 T N 0.741 114.827 114.554 -0.781 0.000 2.928 1057 T HA 0.509 4.858 4.350 -0.000 0.000 0.296 1057 T C 0.579 175.231 174.700 -0.080 0.000 1.000 1057 T CA -0.548 61.403 62.100 -0.248 0.000 0.989 1057 T CB 1.564 70.298 68.868 -0.224 0.000 1.005 1057 T HN 0.130 nan 8.240 nan 0.000 0.442 1058 I N 3.221 123.775 120.570 -0.027 0.000 2.337 1058 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 1058 I C -0.303 175.635 176.117 -0.297 0.000 1.046 1058 I CA -0.593 60.559 61.300 -0.247 0.000 1.324 1058 I CB 0.870 38.722 38.000 -0.247 0.000 1.409 1058 I HN 0.251 nan 8.210 nan 0.000 0.494 1059 V N 6.445 126.141 119.914 -0.362 0.000 2.417 1059 V HA 0.361 4.481 4.120 -0.000 0.000 0.291 1059 V C -0.194 175.713 176.094 -0.313 0.000 1.024 1059 V CA -0.434 61.699 62.300 -0.279 0.000 0.861 1059 V CB 1.609 33.287 31.823 -0.240 0.000 0.985 1059 V HN 0.804 nan 8.190 nan 0.000 0.436 1060 C N 4.504 123.671 119.300 -0.221 0.000 2.561 1060 C HA 0.815 5.274 4.460 -0.000 0.000 0.319 1060 C C 0.079 174.927 174.990 -0.236 0.000 1.198 1060 C CA -0.514 58.321 59.018 -0.304 0.000 1.665 1060 C CB 1.695 29.190 27.740 -0.408 0.000 2.258 1060 C HN 0.955 nan 8.230 nan 0.000 0.493 1061 N N -0.163 118.402 118.700 -0.226 0.000 3.116 1061 N HA 0.533 5.273 4.740 -0.000 0.000 0.244 1061 N C -1.118 174.619 175.510 0.378 0.000 1.485 1061 N CA -0.170 52.996 53.050 0.193 0.000 0.884 1061 N CB 2.157 40.743 38.487 0.165 0.000 1.415 1061 N HN 0.807 nan 8.380 nan 0.000 0.524 1062 S N -0.165 115.891 115.700 0.593 0.000 2.689 1062 S HA 0.713 5.183 4.470 -0.000 0.000 0.306 1062 S C -0.733 174.102 174.600 0.391 0.000 1.104 1062 S CA -0.688 57.814 58.200 0.502 0.000 0.973 1062 S CB 2.339 65.811 63.200 0.453 0.000 1.121 1062 S HN 0.543 nan 8.310 nan 0.000 0.523 1063 K N 0.630 121.137 120.400 0.178 0.000 2.601 1063 K HA 0.292 4.612 4.320 -0.000 0.000 0.249 1063 K C -2.192 174.366 176.600 -0.070 0.000 0.966 1063 K CA -0.307 55.932 56.287 -0.080 0.000 0.827 1063 K CB 1.318 33.566 32.500 -0.419 0.000 1.178 1063 K HN 0.718 nan 8.250 nan 0.000 0.437 1064 D N 3.788 124.150 120.400 -0.064 0.000 2.414 1064 D HA 0.102 4.742 4.640 -0.000 0.000 0.232 1064 D C -0.454 175.794 176.300 -0.087 0.000 1.070 1064 D CA 0.276 54.248 54.000 -0.046 0.000 0.839 1064 D CB 0.979 41.777 40.800 -0.003 0.000 1.079 1064 D HN 0.770 nan 8.370 nan 0.000 0.521 1065 D N 3.372 123.715 120.400 -0.096 0.000 2.751 1065 D HA -0.219 4.421 4.640 -0.000 0.000 0.233 1065 D C 0.964 177.179 176.300 -0.141 0.000 1.149 1065 D CA 1.765 55.704 54.000 -0.102 0.000 0.682 1065 D CB -1.051 39.708 40.800 -0.068 0.000 1.068 1065 D HN 0.912 nan 8.370 nan 0.000 0.429 1066 G N -1.714 106.958 108.800 -0.213 0.000 2.199 1066 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.254 1066 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.254 1066 G C 0.400 175.085 174.900 -0.360 0.000 0.982 1066 G CA 0.661 45.586 45.100 -0.291 0.000 0.632 1066 G HN 1.410 nan 8.290 nan 0.000 0.529 1067 A N -0.077 122.592 122.820 -0.253 0.000 2.274 1067 A HA 0.613 4.932 4.320 -0.000 0.000 0.309 1067 A C 0.095 177.594 177.584 -0.142 0.000 1.226 1067 A CA -0.462 51.467 52.037 -0.179 0.000 0.853 1067 A CB 0.289 19.252 19.000 -0.063 0.000 1.146 1067 A HN 0.533 nan 8.150 nan 0.000 0.518 1068 W N 2.196 123.480 121.300 -0.026 0.000 2.181 1068 W HA 0.402 5.061 4.660 -0.000 0.000 0.335 1068 W C 1.105 177.631 176.519 0.012 0.000 1.310 1068 W CA 0.513 57.844 57.345 -0.024 0.000 1.226 1068 W CB 0.966 30.391 29.460 -0.057 0.000 1.155 1068 W HN 0.930 nan 8.180 nan 0.000 0.565 1069 G N 0.898 109.918 108.800 0.367 0.000 2.574 1069 G HA2 0.328 4.288 3.960 -0.000 0.000 0.248 1069 G HA3 0.328 4.288 3.960 -0.000 0.000 0.248 1069 G C -0.746 174.276 174.900 0.204 0.000 1.422 1069 G CA -0.690 44.553 45.100 0.239 0.000 1.051 1069 G HN 0.274 nan 8.290 nan 0.000 0.560 1070 T N 1.588 116.241 114.554 0.166 0.000 2.761 1070 T HA 0.286 4.636 4.350 -0.000 0.000 0.296 1070 T C 0.094 174.895 174.700 0.168 0.000 0.934 1070 T CA 0.034 62.209 62.100 0.125 0.000 1.091 1070 T CB 0.785 69.704 68.868 0.086 0.000 0.896 1070 T HN 0.408 nan 8.240 nan 0.000 0.515 1071 E N 2.551 122.812 120.200 0.102 0.000 2.398 1071 E HA 0.131 4.481 4.350 -0.000 0.000 0.263 1071 E C 0.075 176.748 176.600 0.123 0.000 1.046 1071 E CA -0.165 56.287 56.400 0.087 0.000 0.908 1071 E CB 0.739 30.421 29.700 -0.029 0.000 0.963 1071 E HN 0.523 nan 8.360 nan 0.000 0.431 1072 Q N 2.221 122.114 119.800 0.155 0.000 2.356 1072 Q HA 0.374 4.714 4.340 -0.000 0.000 0.270 1072 Q C -1.169 174.837 176.000 0.011 0.000 1.058 1072 Q CA -0.702 55.192 55.803 0.152 0.000 0.802 1072 Q CB 1.344 30.307 28.738 0.374 0.000 1.303 1072 Q HN 0.390 nan 8.270 nan 0.000 0.444 1073 R N 2.018 122.498 120.500 -0.033 0.000 2.670 1073 R HA 0.401 4.741 4.340 -0.000 0.000 0.289 1073 R C -0.843 175.375 176.300 -0.137 0.000 0.965 1073 R CA -0.909 55.127 56.100 -0.107 0.000 0.899 1073 R CB 1.650 31.896 30.300 -0.091 0.000 1.173 1073 R HN 0.582 nan 8.270 nan 0.000 0.456 1074 E N 0.704 120.774 120.200 -0.216 0.000 2.254 1074 E HA 0.275 4.625 4.350 -0.000 0.000 0.261 1074 E C 0.162 176.669 176.600 -0.154 0.000 1.051 1074 E CA -0.433 55.827 56.400 -0.232 0.000 0.902 1074 E CB 1.455 30.910 29.700 -0.408 0.000 1.168 1074 E HN 0.726 nan 8.360 nan 0.000 0.423 1075 A N 0.338 123.065 122.820 -0.154 0.000 2.275 1075 A HA 0.200 4.520 4.320 -0.000 0.000 0.212 1075 A C 0.605 178.058 177.584 -0.220 0.000 1.201 1075 A CA 0.226 52.174 52.037 -0.148 0.000 0.843 1075 A CB -0.062 18.886 19.000 -0.087 0.000 0.873 1075 A HN 0.276 nan 8.150 nan 0.000 0.492 1076 V N -5.667 114.061 119.914 -0.309 0.000 3.102 1076 V HA 0.836 4.956 4.120 -0.000 0.000 0.312 1076 V C -0.805 175.255 176.094 -0.058 0.000 1.135 1076 V CA -1.116 61.021 62.300 -0.272 0.000 1.022 1076 V CB 1.793 33.273 31.823 -0.572 0.000 1.056 1076 V HN 0.242 nan 8.190 nan 0.000 0.436 1077 F N 3.682 123.529 119.950 -0.172 0.000 2.872 1077 F HA 0.579 5.106 4.527 -0.001 0.000 0.363 1077 F C -2.321 173.429 175.800 -0.083 0.000 1.357 1077 F CA -1.406 56.544 58.000 -0.083 0.000 1.174 1077 F CB 1.998 40.939 39.000 -0.099 0.000 1.860 1077 F HN 0.504 nan 8.300 nan 0.000 0.615 1078 P HA 0.149 nan 4.420 nan 0.000 0.228 1078 P C -1.043 175.841 177.300 -0.694 0.000 1.748 1078 P CA 0.448 63.298 63.100 -0.417 0.000 0.909 1078 P CB -0.623 30.843 31.700 -0.389 0.000 1.882 1079 F N 0.095 119.903 119.950 -0.237 0.000 2.556 1079 F HA 0.457 4.983 4.527 -0.001 0.000 0.314 1079 F C 0.263 176.232 175.800 0.281 0.000 1.106 1079 F CA -0.848 57.109 58.000 -0.072 0.000 0.911 1079 F CB 2.366 41.134 39.000 -0.388 0.000 1.190 1079 F HN -0.190 nan 8.300 nan 0.000 0.448 1080 Q N 3.328 123.438 119.800 0.518 0.000 2.323 1080 Q HA 0.447 4.787 4.340 -0.000 0.000 0.271 1080 Q C -2.761 173.440 176.000 0.334 0.000 1.048 1080 Q CA -2.234 53.829 55.803 0.432 0.000 0.792 1080 Q CB 2.170 31.052 28.738 0.239 0.000 1.280 1080 Q HN 0.191 nan 8.270 nan 0.000 0.441 1081 P HA 0.094 nan 4.420 nan 0.000 0.266 1081 P C 0.402 177.721 177.300 0.031 0.000 1.195 1081 P CA 0.906 63.993 63.100 -0.022 0.000 0.768 1081 P CB 0.557 32.183 31.700 -0.123 0.000 0.838 1082 G N 1.183 109.987 108.800 0.006 0.000 2.176 1082 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.252 1082 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.252 1082 G C 0.030 174.953 174.900 0.038 0.000 1.024 1082 G CA 0.272 45.380 45.100 0.012 0.000 0.755 1082 G HN 0.859 nan 8.290 nan 0.000 0.507 1083 S N -2.019 113.725 115.700 0.074 0.000 2.564 1083 S HA 0.769 5.239 4.470 -0.000 0.000 0.274 1083 S C -0.297 174.367 174.600 0.106 0.000 1.124 1083 S CA -0.412 57.838 58.200 0.083 0.000 0.869 1083 S CB 2.750 66.013 63.200 0.105 0.000 1.105 1083 S HN 1.072 nan 8.310 nan 0.000 0.472 1084 V N 1.450 121.409 119.914 0.076 0.000 2.686 1084 V HA 0.682 4.802 4.120 -0.000 0.000 0.295 1084 V C 0.610 176.798 176.094 0.155 0.000 1.055 1084 V CA 0.345 62.693 62.300 0.080 0.000 1.050 1084 V CB 0.713 32.554 31.823 0.029 0.000 0.984 1084 V HN 1.275 nan 8.190 nan 0.000 0.482 1085 A N 3.968 126.941 122.820 0.255 0.000 2.455 1085 A HA 0.746 5.065 4.320 -0.000 0.000 0.300 1085 A C -0.736 177.047 177.584 0.331 0.000 1.040 1085 A CA -0.639 51.587 52.037 0.314 0.000 0.697 1085 A CB 1.564 20.894 19.000 0.549 0.000 1.265 1085 A HN 0.823 nan 8.150 nan 0.000 0.407 1086 E N 1.517 121.838 120.200 0.202 0.000 2.199 1086 E HA 0.657 5.007 4.350 -0.000 0.000 0.269 1086 E C -1.616 175.059 176.600 0.125 0.000 0.899 1086 E CA -0.539 55.957 56.400 0.159 0.000 0.772 1086 E CB 1.870 31.612 29.700 0.070 0.000 1.155 1086 E HN 0.442 nan 8.360 nan 0.000 0.408 1087 V N 3.513 123.486 119.914 0.100 0.000 2.656 1087 V HA 0.405 4.525 4.120 -0.000 0.000 0.307 1087 V C -0.702 175.345 176.094 -0.077 0.000 1.051 1087 V CA -0.842 61.455 62.300 -0.005 0.000 0.893 1087 V CB 1.736 33.510 31.823 -0.080 0.000 0.999 1087 V HN 0.846 nan 8.190 nan 0.000 0.426 1088 C N 5.753 124.984 119.300 -0.115 0.000 2.340 1088 C HA 0.675 5.135 4.460 -0.000 0.000 0.323 1088 C C -0.085 174.810 174.990 -0.158 0.000 1.260 1088 C CA -0.675 58.275 59.018 -0.115 0.000 1.464 1088 C CB 0.043 27.734 27.740 -0.081 0.000 2.156 1088 C HN 0.702 nan 8.230 nan 0.000 0.476 1089 I N 3.021 123.506 120.570 -0.142 0.000 2.389 1089 I HA 0.353 4.523 4.170 -0.000 0.000 0.288 1089 I C 0.025 176.115 176.117 -0.046 0.000 0.999 1089 I CA 0.195 61.415 61.300 -0.133 0.000 1.129 1089 I CB 1.759 39.671 38.000 -0.146 0.000 1.288 1089 I HN 0.551 nan 8.210 nan 0.000 0.444 1090 T N 6.165 120.703 114.554 -0.026 0.000 2.794 1090 T HA 0.388 4.737 4.350 -0.000 0.000 0.280 1090 T C -0.662 174.113 174.700 0.125 0.000 0.987 1090 T CA -0.327 61.794 62.100 0.035 0.000 0.993 1090 T CB 1.097 69.960 68.868 -0.009 0.000 0.939 1090 T HN 0.303 nan 8.240 nan 0.000 0.449 1091 F N 3.280 123.226 119.950 -0.007 0.000 2.408 1091 F HA 0.510 5.037 4.527 -0.000 0.000 0.344 1091 F C -0.260 175.548 175.800 0.013 0.000 1.112 1091 F CA -0.448 57.561 58.000 0.015 0.000 1.096 1091 F CB 0.687 39.707 39.000 0.033 0.000 1.129 1091 F HN 0.436 nan 8.300 nan 0.000 0.486 1092 D N 3.776 123.831 120.400 -0.575 0.000 2.596 1092 D HA 0.066 4.706 4.640 -0.000 0.000 0.234 1092 D C 0.166 176.060 176.300 -0.678 0.000 1.181 1092 D CA -0.273 53.378 54.000 -0.582 0.000 0.856 1092 D CB 2.136 42.796 40.800 -0.234 0.000 1.498 1092 D HN 0.534 nan 8.370 nan 0.000 0.446 1093 Q N 1.238 120.759 119.800 -0.466 0.000 2.084 1093 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 1093 Q C 1.526 177.454 176.000 -0.120 0.000 0.978 1093 Q CA 2.266 57.906 55.803 -0.271 0.000 0.844 1093 Q CB -0.132 28.510 28.738 -0.161 0.000 0.898 1093 Q HN 0.548 nan 8.270 nan 0.000 0.426 1094 A N -0.483 122.275 122.820 -0.104 0.000 1.903 1094 A HA 0.099 4.419 4.320 -0.000 0.000 0.213 1094 A C 0.643 178.212 177.584 -0.025 0.000 1.185 1094 A CA 0.820 52.827 52.037 -0.051 0.000 0.628 1094 A CB 0.099 19.070 19.000 -0.048 0.000 0.830 1094 A HN 0.407 nan 8.150 nan 0.000 0.446 1095 N N -1.829 116.856 118.700 -0.026 0.000 2.732 1095 N HA 0.531 5.271 4.740 -0.000 0.000 0.259 1095 N C -1.958 173.592 175.510 0.068 0.000 1.402 1095 N CA -0.489 52.579 53.050 0.030 0.000 0.829 1095 N CB 1.405 39.903 38.487 0.019 0.000 1.495 1095 N HN 0.050 nan 8.380 nan 0.000 0.511 1096 L N 0.702 122.014 121.223 0.149 0.000 2.325 1096 L HA 0.502 4.842 4.340 -0.000 0.000 0.278 1096 L C 0.275 177.168 176.870 0.038 0.000 1.023 1096 L CA -0.165 54.768 54.840 0.156 0.000 0.811 1096 L CB 1.655 43.857 42.059 0.239 0.000 1.249 1096 L HN 0.429 nan 8.230 nan 0.000 0.431 1097 T N 1.981 116.510 114.554 -0.041 0.000 2.779 1097 T HA 0.605 4.954 4.350 -0.000 0.000 0.280 1097 T C -0.557 173.984 174.700 -0.265 0.000 0.987 1097 T CA -0.441 61.570 62.100 -0.148 0.000 0.966 1097 T CB 1.440 70.243 68.868 -0.107 0.000 0.933 1097 T HN 0.187 nan 8.240 nan 0.000 0.442 1098 V N 4.022 123.619 119.914 -0.529 0.000 2.417 1098 V HA 0.499 4.619 4.120 -0.000 0.000 0.291 1098 V C 0.086 175.920 176.094 -0.434 0.000 1.024 1098 V CA -0.865 61.066 62.300 -0.615 0.000 0.861 1098 V CB 1.649 32.819 31.823 -1.089 0.000 0.985 1098 V HN 0.717 nan 8.190 nan 0.000 0.436 1099 K N 5.356 125.614 120.400 -0.236 0.000 2.307 1099 K HA 0.623 4.943 4.320 -0.000 0.000 0.263 1099 K C -0.817 175.759 176.600 -0.040 0.000 0.973 1099 K CA -0.587 55.637 56.287 -0.105 0.000 0.846 1099 K CB 1.068 33.516 32.500 -0.086 0.000 1.100 1099 K HN 0.604 nan 8.250 nan 0.000 0.438 1100 L N 5.298 126.559 121.223 0.063 0.000 2.468 1100 L HA 0.255 4.594 4.340 -0.000 0.000 0.254 1100 L C -1.487 175.358 176.870 -0.043 0.000 1.171 1100 L CA -2.166 52.702 54.840 0.047 0.000 0.809 1100 L CB 0.436 42.561 42.059 0.109 0.000 1.155 1100 L HN 0.560 nan 8.230 nan 0.000 0.473 1101 P HA -0.197 nan 4.420 nan 0.000 0.217 1101 P C 0.448 177.700 177.300 -0.080 0.000 1.151 1101 P CA 1.340 64.364 63.100 -0.127 0.000 0.849 1101 P CB 0.007 31.562 31.700 -0.241 0.000 0.787 1102 D N -2.620 117.732 120.400 -0.081 0.000 2.328 1102 D HA 0.120 4.760 4.640 -0.000 0.000 0.221 1102 D C 1.372 177.687 176.300 0.025 0.000 1.072 1102 D CA 0.463 54.447 54.000 -0.026 0.000 0.850 1102 D CB -0.678 40.102 40.800 -0.033 0.000 0.922 1102 D HN 0.248 nan 8.370 nan 0.000 0.516 1103 G N -0.133 108.686 108.800 0.032 0.000 2.213 1103 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.236 1103 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.236 1103 G C -0.047 174.900 174.900 0.079 0.000 0.991 1103 G CA 0.006 45.130 45.100 0.039 0.000 0.629 1103 G HN 0.453 nan 8.290 nan 0.000 0.517 1104 Y N 2.647 122.952 120.300 0.008 0.000 2.620 1104 Y HA 0.478 5.028 4.550 -0.000 0.000 0.330 1104 Y C 0.577 176.532 175.900 0.092 0.000 1.186 1104 Y CA 0.572 58.705 58.100 0.054 0.000 1.467 1104 Y CB 0.461 38.960 38.460 0.066 0.000 1.262 1104 Y HN 0.354 nan 8.280 nan 0.000 0.550 1105 E N 6.219 126.206 120.200 -0.355 0.000 2.256 1105 E HA 0.477 4.827 4.350 -0.000 0.000 0.267 1105 E C -1.541 174.944 176.600 -0.193 0.000 0.892 1105 E CA -0.874 55.402 56.400 -0.207 0.000 0.775 1105 E CB 1.954 31.544 29.700 -0.183 0.000 1.207 1105 E HN 0.508 nan 8.360 nan 0.000 0.420 1106 F N -1.013 118.878 119.950 -0.098 0.000 2.668 1106 F HA 0.624 5.151 4.527 -0.001 0.000 0.309 1106 F C -1.204 174.633 175.800 0.061 0.000 1.117 1106 F CA -1.168 56.827 58.000 -0.008 0.000 0.951 1106 F CB 1.170 40.256 39.000 0.144 0.000 1.323 1106 F HN 0.098 nan 8.300 nan 0.000 0.451 1107 K N 1.257 121.792 120.400 0.225 0.000 2.281 1107 K HA 0.662 4.982 4.320 -0.000 0.000 0.242 1107 K C -2.100 174.725 176.600 0.374 0.000 0.971 1107 K CA -0.858 55.517 56.287 0.146 0.000 0.834 1107 K CB 2.643 35.193 32.500 0.083 0.000 1.181 1107 K HN 0.649 nan 8.250 nan 0.000 0.435 1108 F N 3.552 123.581 119.950 0.133 0.000 2.539 1108 F HA 0.337 4.863 4.527 -0.000 0.000 0.318 1108 F C -2.436 173.442 175.800 0.129 0.000 1.135 1108 F CA -2.386 55.724 58.000 0.183 0.000 0.915 1108 F CB 1.567 40.706 39.000 0.231 0.000 1.176 1108 F HN 0.318 nan 8.300 nan 0.000 0.440 1109 P HA -0.013 nan 4.420 nan 0.000 0.268 1109 P C -0.720 176.488 177.300 -0.154 0.000 1.204 1109 P CA 0.011 62.959 63.100 -0.252 0.000 0.768 1109 P CB 0.692 32.212 31.700 -0.299 0.000 0.842 1110 N N 3.035 121.742 118.700 0.011 0.000 3.178 1110 N HA 0.035 4.775 4.740 -0.000 0.000 0.300 1110 N C 1.212 176.762 175.510 0.067 0.000 1.242 1110 N CA -0.118 53.004 53.050 0.119 0.000 1.192 1110 N CB -0.461 38.130 38.487 0.175 0.000 1.463 1110 N HN 0.214 nan 8.380 nan 0.000 0.539 1111 R N 0.336 120.851 120.500 0.025 0.000 2.105 1111 R HA -0.106 4.234 4.340 -0.000 0.000 0.239 1111 R C 0.897 177.230 176.300 0.053 0.000 1.135 1111 R CA 1.130 57.241 56.100 0.019 0.000 0.967 1111 R CB -0.067 30.240 30.300 0.011 0.000 0.861 1111 R HN 0.305 nan 8.270 nan 0.000 0.442 1112 L N 1.017 122.293 121.223 0.087 0.000 2.552 1112 L HA 0.015 4.354 4.340 -0.000 0.000 0.227 1112 L C 0.080 176.998 176.870 0.081 0.000 1.146 1112 L CA 0.723 55.610 54.840 0.077 0.000 0.858 1112 L CB -0.588 41.521 42.059 0.083 0.000 0.969 1112 L HN 0.229 nan 8.230 nan 0.000 0.451 1113 N N -0.268 118.490 118.700 0.097 0.000 2.735 1113 N HA -0.194 4.545 4.740 -0.000 0.000 0.248 1113 N C -0.219 175.374 175.510 0.138 0.000 1.083 1113 N CA 0.309 53.419 53.050 0.099 0.000 0.703 1113 N CB -1.284 37.238 38.487 0.059 0.000 1.005 1113 N HN 0.116 nan 8.380 nan 0.000 0.550 1114 L N 1.237 122.580 121.223 0.201 0.000 2.456 1114 L HA 0.015 4.354 4.340 -0.000 0.000 0.272 1114 L C 1.795 178.905 176.870 0.399 0.000 1.189 1114 L CA 0.971 55.947 54.840 0.226 0.000 0.846 1114 L CB 0.291 42.434 42.059 0.140 0.000 1.111 1114 L HN 0.131 nan 8.230 nan 0.000 0.475 1115 E N 1.661 122.036 120.200 0.293 0.000 2.481 1115 E HA 0.441 4.791 4.350 -0.000 0.000 0.198 1115 E C -0.289 176.574 176.600 0.438 0.000 1.027 1115 E CA 0.162 56.740 56.400 0.296 0.000 0.900 1115 E CB 0.616 30.404 29.700 0.145 0.000 0.993 1115 E HN 0.655 nan 8.360 nan 0.000 0.482 1116 A N 0.891 123.918 122.820 0.346 0.000 2.599 1116 A HA 0.510 4.829 4.320 -0.000 0.000 0.294 1116 A C -1.562 175.896 177.584 -0.209 0.000 1.055 1116 A CA -0.717 51.423 52.037 0.172 0.000 0.683 1116 A CB 0.908 19.985 19.000 0.129 0.000 1.278 1116 A HN 0.080 nan 8.150 nan 0.000 0.412 1117 I N 1.583 121.953 120.570 -0.334 0.000 2.339 1117 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 1117 I C 0.203 176.278 176.117 -0.070 0.000 0.994 1117 I CA -0.354 60.773 61.300 -0.288 0.000 1.191 1117 I CB 1.726 39.495 38.000 -0.386 0.000 1.343 1117 I HN 0.806 nan 8.210 nan 0.000 0.458 1118 N N 3.903 122.603 118.700 -0.001 0.000 2.181 1118 N HA 0.081 4.821 4.740 -0.000 0.000 0.207 1118 N C -0.807 174.777 175.510 0.124 0.000 1.182 1118 N CA -0.156 52.922 53.050 0.047 0.000 0.893 1118 N CB 0.643 39.156 38.487 0.043 0.000 1.032 1118 N HN 0.514 nan 8.380 nan 0.000 0.513 1119 Y N 1.198 121.493 120.300 -0.009 0.000 2.425 1119 Y HA 0.606 5.156 4.550 -0.000 0.000 0.344 1119 Y C -1.294 174.633 175.900 0.046 0.000 0.969 1119 Y CA -1.101 57.011 58.100 0.020 0.000 1.052 1119 Y CB 1.150 39.617 38.460 0.012 0.000 1.215 1119 Y HN -0.230 nan 8.280 nan 0.000 0.451 1120 M N 5.721 124.977 119.600 -0.574 0.000 2.324 1120 M HA 0.831 5.311 4.480 -0.000 0.000 0.288 1120 M C -2.168 173.786 176.300 -0.577 0.000 1.097 1120 M CA -0.518 54.543 55.300 -0.399 0.000 0.928 1120 M CB 1.894 34.444 32.600 -0.083 0.000 1.648 1120 M HN 0.858 nan 8.290 nan 0.000 0.460 1121 A N 3.144 125.756 122.820 -0.346 0.000 2.486 1121 A HA 0.948 5.268 4.320 -0.000 0.000 0.300 1121 A C -1.597 176.013 177.584 0.042 0.000 1.048 1121 A CA -0.481 51.457 52.037 -0.165 0.000 0.696 1121 A CB 1.674 20.613 19.000 -0.101 0.000 1.278 1121 A HN 1.040 nan 8.150 nan 0.000 0.405 1122 A N 1.318 124.190 122.820 0.087 0.000 2.340 1122 A HA 0.866 5.186 4.320 -0.000 0.000 0.331 1122 A C -0.789 176.903 177.584 0.179 0.000 1.140 1122 A CA -0.289 51.853 52.037 0.175 0.000 0.801 1122 A CB 1.333 20.446 19.000 0.188 0.000 1.234 1122 A HN 0.954 nan 8.150 nan 0.000 0.469 1123 D N -0.893 119.646 120.400 0.231 0.000 2.622 1123 D HA 0.600 5.240 4.640 -0.000 0.000 0.255 1123 D C 0.118 176.567 176.300 0.248 0.000 1.246 1123 D CA 1.162 55.285 54.000 0.205 0.000 0.795 1123 D CB 1.587 42.503 40.800 0.193 0.000 1.369 1123 D HN 1.728 nan 8.370 nan 0.000 0.425 1124 G N 0.886 109.807 108.800 0.201 0.000 2.587 1124 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.212 1124 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.212 1124 G C -0.852 174.172 174.900 0.207 0.000 1.327 1124 G CA -0.104 45.126 45.100 0.218 0.000 0.898 1124 G HN 0.570 nan 8.290 nan 0.000 0.551 1125 D N 0.586 121.125 120.400 0.231 0.000 2.994 1125 D HA 0.407 5.047 4.640 -0.000 0.000 0.240 1125 D C -0.471 175.921 176.300 0.153 0.000 1.195 1125 D CA 0.612 54.698 54.000 0.143 0.000 0.957 1125 D CB -0.034 40.808 40.800 0.070 0.000 1.105 1125 D HN 0.300 nan 8.370 nan 0.000 0.477 1126 F N 1.537 121.420 119.950 -0.113 0.000 2.671 1126 F HA 0.252 4.779 4.527 -0.000 0.000 0.332 1126 F C -0.607 175.085 175.800 -0.180 0.000 1.189 1126 F CA -1.306 56.495 58.000 -0.331 0.000 0.988 1126 F CB 1.480 40.013 39.000 -0.779 0.000 1.258 1126 F HN -0.348 nan 8.300 nan 0.000 0.471 1127 K N 7.387 127.497 120.400 -0.484 0.000 2.263 1127 K HA 0.444 4.764 4.320 -0.000 0.000 0.282 1127 K C -0.528 175.721 176.600 -0.585 0.000 1.089 1127 K CA -0.191 55.864 56.287 -0.387 0.000 0.907 1127 K CB 0.051 32.405 32.500 -0.242 0.000 1.148 1127 K HN 0.671 nan 8.250 nan 0.000 0.470 1128 I N 5.397 125.698 120.570 -0.448 0.000 2.668 1128 I HA -0.075 4.095 4.170 -0.000 0.000 0.285 1128 I C 1.048 177.014 176.117 -0.251 0.000 1.168 1128 I CA 0.167 61.242 61.300 -0.376 0.000 1.424 1128 I CB 0.631 38.538 38.000 -0.154 0.000 1.377 1128 I HN 0.575 nan 8.210 nan 0.000 0.560 1129 K N 4.976 125.234 120.400 -0.237 0.000 2.365 1129 K HA 0.205 4.525 4.320 -0.000 0.000 0.195 1129 K C -0.030 176.514 176.600 -0.094 0.000 1.079 1129 K CA 0.459 56.657 56.287 -0.148 0.000 0.979 1129 K CB 0.236 32.651 32.500 -0.142 0.000 0.929 1129 K HN 0.835 nan 8.250 nan 0.000 0.523 1130 C N -2.040 117.205 119.300 -0.091 0.000 3.283 1130 C HA 0.737 5.197 4.460 -0.000 0.000 0.359 1130 C C -0.913 174.024 174.990 -0.088 0.000 1.160 1130 C CA -1.105 57.874 59.018 -0.065 0.000 1.232 1130 C CB 1.063 28.772 27.740 -0.051 0.000 1.571 1130 C HN -0.110 nan 8.230 nan 0.000 0.522 1131 V N 1.703 121.550 119.914 -0.113 0.000 2.686 1131 V HA 0.873 4.992 4.120 -0.000 0.000 0.306 1131 V C 0.257 176.128 176.094 -0.370 0.000 1.065 1131 V CA 0.116 62.249 62.300 -0.278 0.000 0.894 1131 V CB 1.711 33.334 31.823 -0.333 0.000 1.004 1131 V HN 1.569 nan 8.190 nan 0.000 0.424 1132 A N 4.396 126.944 122.820 -0.454 0.000 2.343 1132 A HA 0.944 5.264 4.320 -0.000 0.000 0.316 1132 A C -1.287 176.029 177.584 -0.447 0.000 1.104 1132 A CA -0.349 51.512 52.037 -0.292 0.000 0.768 1132 A CB 0.843 19.773 19.000 -0.117 0.000 1.213 1132 A HN 0.647 nan 8.150 nan 0.000 0.456 1133 F N 1.987 121.939 119.950 0.003 0.000 2.366 1133 F HA 0.447 4.974 4.527 -0.000 0.000 0.366 1133 F C 0.399 176.205 175.800 0.010 0.000 1.096 1133 F CA -0.445 57.559 58.000 0.006 0.000 1.060 1133 F CB 0.669 39.672 39.000 0.005 0.000 1.282 1133 F HN 0.747 nan 8.300 nan 0.000 0.450 1134 D N 0.000 120.483 120.400 0.138 0.000 6.856 1134 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1134 D CA 0.000 54.057 54.000 0.095 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