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 1awr_1_D DATA FIRST_RESID 1002 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 1002 V HA 0.000 nan 4.120 nan 0.000 0.244 1002 V C 0.000 176.121 176.094 0.046 0.000 1.182 1002 V CA 0.000 62.320 62.300 0.033 0.000 1.235 1002 V CB 0.000 31.839 31.823 0.027 0.000 1.184 1003 N N 5.008 123.746 118.700 0.062 0.000 2.434 1003 N HA 0.218 4.958 4.740 -0.000 0.000 0.268 1003 N C -2.361 173.187 175.510 0.063 0.000 1.256 1003 N CA -0.825 52.275 53.050 0.083 0.000 0.914 1003 N CB 1.216 39.789 38.487 0.144 0.000 1.088 1003 N HN 0.349 nan 8.380 nan 0.000 0.478 1004 P HA -0.027 nan 4.420 nan 0.000 0.264 1004 P C -0.561 176.768 177.300 0.049 0.000 1.179 1004 P CA 0.541 63.672 63.100 0.051 0.000 0.763 1004 P CB 0.499 32.231 31.700 0.054 0.000 0.806 1005 T N 2.222 116.816 114.554 0.066 0.000 2.815 1005 T HA 0.482 4.832 4.350 -0.000 0.000 0.289 1005 T C -0.150 174.631 174.700 0.135 0.000 1.000 1005 T CA -0.476 61.673 62.100 0.082 0.000 0.958 1005 T CB 0.543 69.454 68.868 0.072 0.000 0.944 1005 T HN 0.229 nan 8.240 nan 0.000 0.442 1006 V N 1.345 121.362 119.914 0.172 0.000 3.103 1006 V HA 1.032 5.152 4.120 -0.000 0.000 0.318 1006 V C -0.937 175.341 176.094 0.307 0.000 1.114 1006 V CA -1.335 61.083 62.300 0.197 0.000 1.020 1006 V CB 1.684 33.605 31.823 0.163 0.000 1.085 1006 V HN 0.801 nan 8.190 nan 0.000 0.446 1007 F N -0.951 119.097 119.950 0.163 0.000 2.662 1007 F HA 0.917 5.444 4.527 -0.000 0.000 0.312 1007 F C -2.014 174.003 175.800 0.361 0.000 1.113 1007 F CA -1.437 56.619 58.000 0.095 0.000 0.951 1007 F CB 1.706 40.723 39.000 0.027 0.000 1.344 1007 F HN 0.435 nan 8.300 nan 0.000 0.462 1008 F N 1.180 121.394 119.950 0.440 0.000 2.529 1008 F HA 0.379 4.906 4.527 0.000 0.000 0.320 1008 F C -0.651 175.372 175.800 0.372 0.000 1.118 1008 F CA -1.576 56.637 58.000 0.355 0.000 0.915 1008 F CB 1.781 41.030 39.000 0.414 0.000 1.161 1008 F HN 0.461 nan 8.300 nan 0.000 0.445 1009 D N 4.453 125.169 120.400 0.526 0.000 2.428 1009 D HA 0.246 4.886 4.640 -0.000 0.000 0.221 1009 D C 0.224 176.685 176.300 0.268 0.000 1.123 1009 D CA -0.081 54.130 54.000 0.352 0.000 0.869 1009 D CB 1.332 42.318 40.800 0.310 0.000 1.032 1009 D HN 0.100 nan 8.370 nan 0.000 0.506 1010 I N 1.641 122.355 120.570 0.241 0.000 2.575 1010 I HA 0.336 4.506 4.170 -0.000 0.000 0.285 1010 I C 0.707 176.909 176.117 0.142 0.000 1.085 1010 I CA -0.633 60.787 61.300 0.200 0.000 1.403 1010 I CB 0.735 38.834 38.000 0.164 0.000 1.409 1010 I HN 0.248 nan 8.210 nan 0.000 0.557 1011 A N 6.154 129.052 122.820 0.131 0.000 2.422 1011 A HA 0.687 5.007 4.320 -0.000 0.000 0.302 1011 A C -1.039 176.588 177.584 0.072 0.000 1.041 1011 A CA -0.489 51.603 52.037 0.091 0.000 0.708 1011 A CB 1.601 20.651 19.000 0.082 0.000 1.257 1011 A HN 0.361 nan 8.150 nan 0.000 0.414 1012 V N 2.793 122.723 119.914 0.027 0.000 2.293 1012 V HA 0.388 4.508 4.120 -0.000 0.000 0.275 1012 V C -0.632 175.417 176.094 -0.074 0.000 1.021 1012 V CA -0.202 62.066 62.300 -0.053 0.000 0.815 1012 V CB 0.409 32.139 31.823 -0.154 0.000 1.025 1012 V HN 1.002 nan 8.190 nan 0.000 0.448 1013 D N 4.703 125.072 120.400 -0.052 0.000 2.718 1013 D HA -0.137 4.503 4.640 -0.000 0.000 0.242 1013 D C 1.254 177.543 176.300 -0.019 0.000 1.123 1013 D CA 1.897 55.871 54.000 -0.044 0.000 0.690 1013 D CB -1.127 39.627 40.800 -0.077 0.000 1.059 1013 D HN 1.165 nan 8.370 nan 0.000 0.429 1014 G N -0.212 108.590 108.800 0.004 0.000 3.444 1014 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.222 1014 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.222 1014 G C 0.228 175.140 174.900 0.020 0.000 1.358 1014 G CA 0.509 45.617 45.100 0.015 0.000 0.880 1014 G HN 0.722 nan 8.290 nan 0.000 0.555 1015 E N 3.467 123.672 120.200 0.009 0.000 2.502 1015 E HA 0.200 4.550 4.350 -0.000 0.000 0.261 1015 E C -2.445 174.175 176.600 0.032 0.000 0.974 1015 E CA -0.761 55.649 56.400 0.016 0.000 0.936 1015 E CB 0.465 30.168 29.700 0.004 0.000 0.926 1015 E HN 0.265 nan 8.360 nan 0.000 0.459 1016 P HA 0.036 nan 4.420 nan 0.000 0.280 1016 P C 0.288 177.622 177.300 0.057 0.000 1.300 1016 P CA -0.267 62.866 63.100 0.056 0.000 0.785 1016 P CB 0.721 32.452 31.700 0.052 0.000 0.874 1017 L N 4.264 125.531 121.223 0.073 0.000 2.007 1017 L HA 0.306 4.646 4.340 -0.000 0.000 0.205 1017 L C 0.921 177.829 176.870 0.063 0.000 1.073 1017 L CA 2.231 57.120 54.840 0.082 0.000 0.744 1017 L CB -0.908 41.218 42.059 0.112 0.000 0.898 1017 L HN 0.554 nan 8.230 nan 0.000 0.435 1018 G N -1.669 107.169 108.800 0.065 0.000 2.338 1018 G HA2 0.290 4.250 3.960 -0.000 0.000 0.295 1018 G HA3 0.290 4.250 3.960 -0.000 0.000 0.295 1018 G C -1.598 173.337 174.900 0.057 0.000 1.461 1018 G CA -0.658 44.467 45.100 0.041 0.000 0.817 1018 G HN 0.253 nan 8.290 nan 0.000 0.556 1019 R N -0.894 119.620 120.500 0.024 0.000 2.536 1019 R HA 0.734 5.074 4.340 -0.000 0.000 0.279 1019 R C -1.257 175.030 176.300 -0.021 0.000 1.001 1019 R CA -0.655 55.467 56.100 0.037 0.000 1.027 1019 R CB 1.792 32.064 30.300 -0.046 0.000 1.096 1019 R HN 0.771 nan 8.270 nan 0.000 0.502 1020 V N 4.247 124.144 119.914 -0.027 0.000 2.488 1020 V HA 0.348 4.468 4.120 -0.000 0.000 0.293 1020 V C -0.904 174.878 176.094 -0.520 0.000 1.027 1020 V CA -0.329 61.818 62.300 -0.256 0.000 0.862 1020 V CB 1.733 33.412 31.823 -0.241 0.000 1.008 1020 V HN 0.994 nan 8.190 nan 0.000 0.428 1021 S N 6.448 121.853 115.700 -0.492 0.000 2.654 1021 S HA 0.861 5.331 4.470 -0.000 0.000 0.283 1021 S C -0.850 173.292 174.600 -0.762 0.000 1.180 1021 S CA -0.480 57.454 58.200 -0.444 0.000 1.021 1021 S CB 1.513 64.620 63.200 -0.155 0.000 1.018 1021 S HN 0.553 nan 8.310 nan 0.000 0.532 1022 F N -0.222 119.635 119.950 -0.155 0.000 2.576 1022 F HA 0.518 5.045 4.527 -0.000 0.000 0.313 1022 F C 0.152 175.801 175.800 -0.253 0.000 1.078 1022 F CA -0.888 56.944 58.000 -0.281 0.000 0.921 1022 F CB 1.874 40.599 39.000 -0.457 0.000 1.232 1022 F HN 0.725 nan 8.300 nan 0.000 0.459 1023 E N 3.090 123.206 120.200 -0.140 0.000 2.134 1023 E HA 0.451 4.801 4.350 -0.000 0.000 0.278 1023 E C -1.474 174.818 176.600 -0.514 0.000 0.959 1023 E CA -0.495 55.801 56.400 -0.174 0.000 0.783 1023 E CB 0.904 30.612 29.700 0.012 0.000 1.095 1023 E HN 0.624 nan 8.360 nan 0.000 0.399 1024 L N 5.559 126.606 121.223 -0.293 0.000 2.261 1024 L HA 0.261 4.601 4.340 -0.000 0.000 0.289 1024 L C -0.395 176.407 176.870 -0.113 0.000 1.059 1024 L CA -0.770 53.874 54.840 -0.328 0.000 0.816 1024 L CB 0.156 42.159 42.059 -0.093 0.000 1.191 1024 L HN 0.634 nan 8.230 nan 0.000 0.431 1025 F N 2.423 122.349 119.950 -0.040 0.000 2.651 1025 F HA 0.117 4.644 4.527 0.000 0.000 0.367 1025 F C 1.520 177.328 175.800 0.013 0.000 1.225 1025 F CA -0.550 57.440 58.000 -0.017 0.000 1.310 1025 F CB -0.860 38.121 39.000 -0.031 0.000 1.724 1025 F HN 0.563 nan 8.300 nan 0.000 0.662 1026 A N 0.562 123.479 122.820 0.162 0.000 2.119 1026 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 1026 A C 2.195 179.827 177.584 0.081 0.000 1.153 1026 A CA 1.333 53.432 52.037 0.102 0.000 0.692 1026 A CB -0.463 18.581 19.000 0.073 0.000 0.799 1026 A HN 0.535 nan 8.150 nan 0.000 0.458 1027 D N 0.254 120.709 120.400 0.092 0.000 2.183 1027 D HA -0.157 4.483 4.640 -0.000 0.000 0.203 1027 D C 1.521 177.844 176.300 0.037 0.000 0.969 1027 D CA 1.506 55.536 54.000 0.050 0.000 0.842 1027 D CB -0.261 40.560 40.800 0.036 0.000 0.957 1027 D HN 0.499 nan 8.370 nan 0.000 0.484 1028 K N -0.197 120.240 120.400 0.061 0.000 2.190 1028 K HA 0.175 4.495 4.320 -0.000 0.000 0.202 1028 K C 0.572 177.200 176.600 0.047 0.000 1.045 1028 K CA 0.329 56.639 56.287 0.039 0.000 0.976 1028 K CB 1.076 33.593 32.500 0.029 0.000 0.849 1028 K HN -0.055 nan 8.250 nan 0.000 0.468 1029 V N 3.888 123.857 119.914 0.093 0.000 2.294 1029 V HA 0.118 4.238 4.120 -0.000 0.000 0.258 1029 V C -2.011 174.112 176.094 0.049 0.000 1.080 1029 V CA -1.143 61.199 62.300 0.070 0.000 1.128 1029 V CB 0.587 32.492 31.823 0.136 0.000 1.323 1029 V HN 0.089 nan 8.190 nan 0.000 0.498 1030 P HA -0.136 nan 4.420 nan 0.000 0.216 1030 P C 1.570 178.836 177.300 -0.056 0.000 1.153 1030 P CA 1.077 64.174 63.100 -0.005 0.000 0.844 1030 P CB 0.675 32.367 31.700 -0.014 0.000 0.787 1031 K N 0.230 120.545 120.400 -0.140 0.000 2.097 1031 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 1031 K C 1.930 178.281 176.600 -0.414 0.000 1.050 1031 K CA 2.026 58.121 56.287 -0.319 0.000 0.938 1031 K CB -1.304 30.956 32.500 -0.399 0.000 0.718 1031 K HN 0.033 nan 8.250 nan 0.000 0.442 1032 T N -0.129 114.276 114.554 -0.247 0.000 2.901 1032 T HA 0.127 4.477 4.350 -0.000 0.000 0.252 1032 T C 1.837 176.530 174.700 -0.011 0.000 1.035 1032 T CA 0.909 62.889 62.100 -0.199 0.000 1.142 1032 T CB -0.363 68.365 68.868 -0.232 0.000 0.869 1032 T HN 0.299 nan 8.240 nan 0.000 0.442 1033 A N 1.773 124.679 122.820 0.144 0.000 1.902 1033 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 1033 A C 2.199 179.923 177.584 0.234 0.000 1.181 1033 A CA 1.966 54.179 52.037 0.294 0.000 0.623 1033 A CB -0.586 18.513 19.000 0.165 0.000 0.818 1033 A HN 0.435 nan 8.150 nan 0.000 0.443 1034 E N 0.652 120.932 120.200 0.133 0.000 2.153 1034 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 1034 E C 1.753 178.427 176.600 0.123 0.000 0.988 1034 E CA 1.590 58.057 56.400 0.112 0.000 0.811 1034 E CB -0.424 29.325 29.700 0.081 0.000 0.746 1034 E HN 0.643 nan 8.360 nan 0.000 0.466 1035 N N -0.680 118.129 118.700 0.182 0.000 2.080 1035 N HA -0.166 4.574 4.740 -0.000 0.000 0.189 1035 N C 1.603 177.244 175.510 0.219 0.000 1.036 1035 N CA 1.460 54.617 53.050 0.179 0.000 0.846 1035 N CB -0.607 38.103 38.487 0.371 0.000 1.015 1035 N HN 0.243 nan 8.380 nan 0.000 0.423 1036 F N 1.363 121.456 119.950 0.238 0.000 2.161 1036 F HA -0.035 4.492 4.527 0.000 0.000 0.300 1036 F C 2.556 178.444 175.800 0.147 0.000 1.089 1036 F CA 1.205 59.401 58.000 0.327 0.000 1.282 1036 F CB -0.176 39.097 39.000 0.454 0.000 1.010 1036 F HN 0.043 nan 8.300 nan 0.000 0.485 1037 R N 0.045 120.699 120.500 0.256 0.000 2.073 1037 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 1037 R C 2.262 178.529 176.300 -0.055 0.000 1.134 1037 R CA 1.327 57.486 56.100 0.097 0.000 0.952 1037 R CB -0.619 29.735 30.300 0.090 0.000 0.850 1037 R HN 0.344 nan 8.270 nan 0.000 0.433 1038 A N 0.432 123.185 122.820 -0.111 0.000 2.066 1038 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 1038 A C 2.051 179.415 177.584 -0.367 0.000 1.157 1038 A CA 0.665 52.565 52.037 -0.230 0.000 0.670 1038 A CB -0.146 18.694 19.000 -0.266 0.000 0.804 1038 A HN 0.275 nan 8.150 nan 0.000 0.453 1039 L N -1.240 119.745 121.223 -0.397 0.000 2.209 1039 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 1039 L C 2.507 179.019 176.870 -0.596 0.000 1.094 1039 L CA 0.930 55.375 54.840 -0.659 0.000 0.790 1039 L CB -0.198 41.325 42.059 -0.894 0.000 0.932 1039 L HN 0.261 nan 8.230 nan 0.000 0.447 1040 S N -0.805 114.690 115.700 -0.342 0.000 2.461 1040 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 1040 S C 1.970 176.462 174.600 -0.179 0.000 1.005 1040 S CA 1.554 59.672 58.200 -0.137 0.000 0.942 1040 S CB -0.062 63.101 63.200 -0.061 0.000 0.776 1040 S HN 0.614 nan 8.310 nan 0.000 0.514 1041 T N -2.442 111.985 114.554 -0.213 0.000 3.039 1041 T HA 0.368 4.718 4.350 -0.000 0.000 0.250 1041 T C 1.529 176.099 174.700 -0.217 0.000 1.052 1041 T CA 0.832 62.820 62.100 -0.187 0.000 1.125 1041 T CB -0.108 68.671 68.868 -0.150 0.000 0.908 1041 T HN 0.467 nan 8.240 nan 0.000 0.473 1042 G N 2.645 111.262 108.800 -0.305 0.000 2.160 1042 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 1042 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 1042 G C 0.495 175.213 174.900 -0.303 0.000 1.022 1042 G CA 0.447 45.339 45.100 -0.348 0.000 0.741 1042 G HN 0.807 nan 8.290 nan 0.000 0.508 1043 E N -0.531 119.499 120.200 -0.283 0.000 2.482 1043 E HA 0.091 4.441 4.350 -0.000 0.000 0.196 1043 E C 1.744 178.184 176.600 -0.268 0.000 1.047 1043 E CA 0.503 56.769 56.400 -0.223 0.000 0.869 1043 E CB 0.005 29.599 29.700 -0.176 0.000 0.836 1043 E HN 0.330 nan 8.360 nan 0.000 0.520 1044 K N -0.054 120.094 120.400 -0.420 0.000 2.367 1044 K HA 0.144 4.464 4.320 -0.000 0.000 0.194 1044 K C 1.169 177.501 176.600 -0.448 0.000 1.027 1044 K CA 0.730 56.725 56.287 -0.487 0.000 1.075 1044 K CB 1.389 33.456 32.500 -0.722 0.000 0.845 1044 K HN 0.369 nan 8.250 nan 0.000 0.529 1045 G N 1.182 109.748 108.800 -0.390 0.000 2.391 1045 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.204 1045 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.204 1045 G C 0.248 175.088 174.900 -0.099 0.000 1.012 1045 G CA 0.059 45.064 45.100 -0.158 0.000 0.651 1045 G HN 0.258 nan 8.290 nan 0.000 0.494 1046 F N -0.987 118.796 119.950 -0.279 0.000 2.979 1046 F HA 0.938 5.465 4.527 -0.000 0.000 0.370 1046 F C 0.877 176.301 175.800 -0.626 0.000 1.320 1046 F CA -0.655 57.080 58.000 -0.442 0.000 1.095 1046 F CB 0.481 39.173 39.000 -0.513 0.000 1.553 1046 F HN 1.378 nan 8.300 nan 0.000 0.493 1047 G N -1.272 107.012 108.800 -0.860 0.000 2.325 1047 G HA2 0.025 3.985 3.960 -0.000 0.000 0.285 1047 G HA3 0.025 3.985 3.960 -0.000 0.000 0.285 1047 G C -1.113 173.350 174.900 -0.729 0.000 1.303 1047 G CA -0.427 44.092 45.100 -0.970 0.000 0.970 1047 G HN 0.649 nan 8.290 nan 0.000 0.490 1048 Y N 0.657 120.805 120.300 -0.254 0.000 2.395 1048 Y HA 0.227 4.777 4.550 -0.000 0.000 0.293 1048 Y C 2.028 177.825 175.900 -0.171 0.000 1.123 1048 Y CA 0.834 58.851 58.100 -0.139 0.000 1.227 1048 Y CB -0.053 38.249 38.460 -0.263 0.000 1.012 1048 Y HN 0.499 nan 8.280 nan 0.000 0.552 1049 K N 0.731 121.095 120.400 -0.059 0.000 2.466 1049 K HA 0.124 4.444 4.320 -0.000 0.000 0.278 1049 K C 1.148 177.752 176.600 0.006 0.000 1.048 1049 K CA 1.195 57.455 56.287 -0.045 0.000 1.088 1049 K CB -0.292 32.171 32.500 -0.062 0.000 0.884 1049 K HN 0.572 nan 8.250 nan 0.000 0.478 1050 G N 2.314 111.133 108.800 0.031 0.000 2.279 1050 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.223 1050 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.223 1050 G C 0.098 175.064 174.900 0.110 0.000 1.015 1050 G CA 0.203 45.342 45.100 0.065 0.000 0.621 1050 G HN 0.916 nan 8.290 nan 0.000 0.506 1051 S N 0.344 116.127 115.700 0.140 0.000 2.580 1051 S HA 0.514 4.984 4.470 -0.000 0.000 0.266 1051 S C 0.895 175.577 174.600 0.136 0.000 1.354 1051 S CA 0.431 58.747 58.200 0.195 0.000 1.008 1051 S CB 1.130 64.473 63.200 0.239 0.000 0.898 1051 S HN 1.968 nan 8.310 nan 0.000 0.555 1052 C N -0.300 119.093 119.300 0.154 0.000 2.822 1052 C HA 0.845 5.305 4.460 -0.000 0.000 0.341 1052 C C -0.677 174.373 174.990 0.100 0.000 1.301 1052 C CA -1.299 57.829 59.018 0.183 0.000 1.706 1052 C CB -0.124 27.736 27.740 0.199 0.000 2.178 1052 C HN 0.740 nan 8.230 nan 0.000 0.481 1053 F N 2.135 122.142 119.950 0.095 0.000 2.329 1053 F HA 0.344 4.871 4.527 -0.000 0.000 0.362 1053 F C 1.997 177.787 175.800 -0.017 0.000 1.113 1053 F CA -0.352 57.647 58.000 -0.002 0.000 1.212 1053 F CB 0.084 39.105 39.000 0.035 0.000 1.509 1053 F HN 0.778 nan 8.300 nan 0.000 0.546 1054 H N 1.274 120.405 119.070 0.100 0.000 2.491 1054 H HA 0.047 4.603 4.556 0.000 0.000 0.290 1054 H C 0.501 175.880 175.328 0.085 0.000 1.050 1054 H CA 0.508 56.604 56.048 0.081 0.000 1.309 1054 H CB 0.306 30.087 29.762 0.033 0.000 1.392 1054 H HN 0.394 nan 8.280 nan 0.000 0.554 1055 R N 0.860 121.166 120.500 -0.323 0.000 2.467 1055 R HA 0.467 4.807 4.340 -0.000 0.000 0.299 1055 R C -1.549 174.717 176.300 -0.057 0.000 1.120 1055 R CA -0.365 55.649 56.100 -0.144 0.000 0.940 1055 R CB 0.795 30.977 30.300 -0.196 0.000 1.161 1055 R HN 0.109 nan 8.270 nan 0.000 0.506 1056 I N 6.519 127.110 120.570 0.034 0.000 2.439 1056 I HA 0.355 4.525 4.170 -0.000 0.000 0.283 1056 I C -0.414 175.744 176.117 0.069 0.000 1.023 1056 I CA -0.702 60.633 61.300 0.057 0.000 1.100 1056 I CB 1.985 40.034 38.000 0.083 0.000 1.238 1056 I HN 0.493 nan 8.210 nan 0.000 0.445 1057 I N 8.190 128.809 120.570 0.082 0.000 2.359 1057 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 1057 I C -2.324 173.880 176.117 0.146 0.000 1.018 1057 I CA -2.059 59.326 61.300 0.142 0.000 1.173 1057 I CB 1.430 39.591 38.000 0.269 0.000 1.326 1057 I HN 0.174 nan 8.210 nan 0.000 0.462 1058 P HA -0.013 nan 4.420 nan 0.000 0.258 1058 P C 0.939 178.307 177.300 0.113 0.000 1.172 1058 P CA 0.948 64.092 63.100 0.074 0.000 0.762 1058 P CB 0.499 32.224 31.700 0.042 0.000 0.764 1059 G N 1.968 110.837 108.800 0.116 0.000 2.199 1059 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.254 1059 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.254 1059 G C 0.380 175.443 174.900 0.272 0.000 0.982 1059 G CA 0.156 45.346 45.100 0.149 0.000 0.632 1059 G HN 0.493 nan 8.290 nan 0.000 0.529 1060 F N 0.784 120.789 119.950 0.091 0.000 2.480 1060 F HA 0.754 5.281 4.527 -0.000 0.000 0.258 1060 F C 0.810 176.679 175.800 0.113 0.000 0.941 1060 F CA 1.546 59.624 58.000 0.130 0.000 1.085 1060 F CB 0.079 39.145 39.000 0.111 0.000 1.222 1060 F HN 0.452 nan 8.300 nan 0.000 0.724 1061 M N -0.771 118.744 119.600 -0.143 0.000 3.084 1061 M HA 0.492 4.972 4.480 -0.000 0.000 0.273 1061 M C -1.874 174.382 176.300 -0.075 0.000 1.242 1061 M CA -1.206 53.974 55.300 -0.201 0.000 0.819 1061 M CB 1.793 34.126 32.600 -0.444 0.000 1.625 1061 M HN -0.064 nan 8.290 nan 0.000 0.493 1062 C N 1.141 120.471 119.300 0.050 0.000 2.364 1062 C HA 0.799 5.259 4.460 -0.000 0.000 0.324 1062 C C -0.888 174.275 174.990 0.288 0.000 1.234 1062 C CA -0.365 58.749 59.018 0.162 0.000 1.417 1062 C CB 1.220 29.029 27.740 0.115 0.000 2.101 1062 C HN 0.831 nan 8.230 nan 0.000 0.466 1063 Q N 1.929 121.800 119.800 0.118 0.000 2.333 1063 Q HA 0.689 5.029 4.340 -0.000 0.000 0.267 1063 Q C -0.119 175.551 176.000 -0.551 0.000 1.012 1063 Q CA -0.068 55.635 55.803 -0.168 0.000 0.824 1063 Q CB 1.875 30.459 28.738 -0.255 0.000 1.290 1063 Q HN 0.982 nan 8.270 nan 0.000 0.449 1064 G N 0.230 108.384 108.800 -1.078 0.000 3.058 1064 G HA2 0.618 4.578 3.960 -0.000 0.000 0.282 1064 G HA3 0.618 4.578 3.960 -0.000 0.000 0.282 1064 G C 0.211 174.491 174.900 -1.033 0.000 1.248 1064 G CA -0.144 44.239 45.100 -1.196 0.000 0.822 1064 G HN 1.077 nan 8.290 nan 0.000 0.579 1065 G N -0.786 107.685 108.800 -0.549 0.000 2.213 1065 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.226 1065 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.226 1065 G C 0.239 175.180 174.900 0.069 0.000 0.992 1065 G CA 0.667 45.782 45.100 0.025 0.000 0.632 1065 G HN 0.873 nan 8.290 nan 0.000 0.511 1066 D N 1.237 121.587 120.400 -0.082 0.000 2.508 1066 D HA 0.407 5.047 4.640 -0.000 0.000 0.224 1066 D C 1.522 177.635 176.300 -0.312 0.000 1.171 1066 D CA -0.639 53.190 54.000 -0.286 0.000 1.006 1066 D CB -0.719 39.854 40.800 -0.378 0.000 1.073 1066 D HN 0.360 nan 8.370 nan 0.000 0.513 1067 F N 0.682 120.534 119.950 -0.164 0.000 2.789 1067 F HA 0.126 4.653 4.527 -0.000 0.000 0.300 1067 F C 1.796 177.270 175.800 -0.544 0.000 1.132 1067 F CA 0.373 58.220 58.000 -0.255 0.000 1.404 1067 F CB -0.688 38.309 39.000 -0.004 0.000 1.114 1067 F HN 0.143 nan 8.300 nan 0.000 0.584 1068 T N -2.398 111.822 114.554 -0.557 0.000 3.045 1068 T HA 0.191 4.541 4.350 -0.000 0.000 0.239 1068 T C 1.880 176.347 174.700 -0.390 0.000 1.008 1068 T CA 0.087 61.979 62.100 -0.345 0.000 1.143 1068 T CB -0.079 68.635 68.868 -0.257 0.000 0.894 1068 T HN 0.138 nan 8.240 nan 0.000 0.451 1069 R N 0.423 120.679 120.500 -0.406 0.000 2.206 1069 R HA 0.188 4.528 4.340 -0.000 0.000 0.198 1069 R C 0.244 176.501 176.300 -0.071 0.000 0.986 1069 R CA 0.620 56.615 56.100 -0.174 0.000 1.029 1069 R CB -0.483 29.720 30.300 -0.163 0.000 0.966 1069 R HN 0.662 nan 8.270 nan 0.000 0.487 1070 H N 0.791 119.773 119.070 -0.147 0.000 2.886 1070 H HA -0.118 4.438 4.556 -0.000 0.000 0.294 1070 H C -0.076 175.115 175.328 -0.228 0.000 1.246 1070 H CA 1.113 57.080 56.048 -0.135 0.000 1.142 1070 H CB -1.859 27.882 29.762 -0.035 0.000 1.358 1070 H HN 0.470 nan 8.280 nan 0.000 0.406 1071 N N -2.103 116.369 118.700 -0.379 0.000 1.850 1071 N HA 0.165 4.905 4.740 -0.000 0.000 0.230 1071 N C 1.391 176.547 175.510 -0.590 0.000 1.419 1071 N CA 0.981 53.794 53.050 -0.397 0.000 0.762 1071 N CB 0.537 38.942 38.487 -0.137 0.000 1.047 1071 N HN 0.403 nan 8.380 nan 0.000 0.503 1072 G N -0.749 107.644 108.800 -0.678 0.000 2.255 1072 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.196 1072 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.196 1072 G C 0.611 175.419 174.900 -0.153 0.000 0.998 1072 G CA 0.376 45.302 45.100 -0.291 0.000 0.656 1072 G HN 0.304 nan 8.290 nan 0.000 0.490 1073 T N 0.755 115.207 114.554 -0.169 0.000 3.086 1073 T HA 0.533 4.883 4.350 -0.000 0.000 0.250 1073 T C 1.167 175.778 174.700 -0.147 0.000 1.074 1073 T CA 1.178 63.207 62.100 -0.119 0.000 0.988 1073 T CB 0.844 69.658 68.868 -0.089 0.000 0.988 1073 T HN 0.988 nan 8.240 nan 0.000 0.530 1074 G N -0.301 108.371 108.800 -0.213 0.000 3.247 1074 G HA2 0.680 4.640 3.960 -0.000 0.000 0.226 1074 G HA3 0.680 4.640 3.960 -0.000 0.000 0.226 1074 G C -0.042 174.647 174.900 -0.351 0.000 1.220 1074 G CA -0.214 44.728 45.100 -0.263 0.000 0.875 1074 G HN 0.547 nan 8.290 nan 0.000 0.606 1075 G N -1.055 107.418 108.800 -0.544 0.000 2.712 1075 G HA2 0.425 4.385 3.960 -0.000 0.000 0.683 1075 G HA3 0.425 4.385 3.960 -0.000 0.000 0.683 1075 G C -0.574 174.014 174.900 -0.520 0.000 1.320 1075 G CA 0.206 44.768 45.100 -0.897 0.000 0.847 1075 G HN 1.496 nan 8.290 nan 0.000 0.553 1076 K N -1.681 118.484 120.400 -0.391 0.000 2.607 1076 K HA 0.764 5.084 4.320 -0.000 0.000 0.287 1076 K C 0.074 176.846 176.600 0.287 0.000 0.996 1076 K CA -0.418 55.858 56.287 -0.019 0.000 0.876 1076 K CB 1.174 33.619 32.500 -0.092 0.000 1.496 1076 K HN 1.507 nan 8.250 nan 0.000 0.415 1077 S N -0.105 115.785 115.700 0.316 0.000 2.713 1077 S HA 0.373 4.843 4.470 -0.000 0.000 0.277 1077 S C 1.270 176.091 174.600 0.368 0.000 1.168 1077 S CA -0.663 57.804 58.200 0.444 0.000 0.994 1077 S CB 0.194 63.820 63.200 0.711 0.000 1.054 1077 S HN 0.794 nan 8.310 nan 0.000 0.555 1078 I N -2.490 118.091 120.570 0.020 0.000 3.793 1078 I HA 0.274 4.444 4.170 -0.000 0.000 0.315 1078 I C -0.043 175.899 176.117 -0.292 0.000 1.275 1078 I CA -0.243 60.946 61.300 -0.184 0.000 1.214 1078 I CB -0.379 37.298 38.000 -0.538 0.000 1.018 1078 I HN 0.512 nan 8.210 nan 0.000 0.439 1079 Y N 1.342 121.736 120.300 0.156 0.000 3.045 1079 Y HA 0.665 5.215 4.550 0.000 0.000 0.391 1079 Y C 2.208 178.184 175.900 0.126 0.000 1.234 1079 Y CA 0.088 58.251 58.100 0.104 0.000 1.281 1079 Y CB -1.116 37.388 38.460 0.074 0.000 1.401 1079 Y HN -0.116 nan 8.280 nan 0.000 0.837 1080 G N -0.288 108.693 108.800 0.302 0.000 2.950 1080 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.190 1080 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.190 1080 G C 1.091 176.081 174.900 0.150 0.000 1.458 1080 G CA 1.587 46.795 45.100 0.180 0.000 0.800 1080 G HN 0.659 nan 8.290 nan 0.000 0.685 1081 E N -1.105 119.174 120.200 0.132 0.000 2.475 1081 E HA 0.114 4.464 4.350 -0.000 0.000 0.205 1081 E C 0.056 176.715 176.600 0.098 0.000 0.822 1081 E CA -0.021 56.426 56.400 0.078 0.000 1.240 1081 E CB 0.486 30.203 29.700 0.029 0.000 1.222 1081 E HN 0.390 nan 8.360 nan 0.000 0.581 1082 K N 1.026 121.488 120.400 0.103 0.000 2.535 1082 K HA 0.232 4.552 4.320 -0.000 0.000 0.251 1082 K C -1.089 175.568 176.600 0.094 0.000 0.942 1082 K CA -0.787 55.527 56.287 0.044 0.000 0.798 1082 K CB 1.105 33.583 32.500 -0.037 0.000 1.267 1082 K HN 0.028 nan 8.250 nan 0.000 0.434 1083 F N -0.257 119.722 119.950 0.048 0.000 2.425 1083 F HA 0.486 5.013 4.527 -0.000 0.000 0.331 1083 F C 0.158 175.934 175.800 -0.041 0.000 1.085 1083 F CA -1.065 56.918 58.000 -0.028 0.000 1.028 1083 F CB 0.775 39.697 39.000 -0.131 0.000 1.177 1083 F HN 0.476 nan 8.300 nan 0.000 0.487 1084 E N 1.143 121.421 120.200 0.130 0.000 2.437 1084 E HA -0.015 4.335 4.350 -0.000 0.000 0.263 1084 E C -0.977 175.664 176.600 0.068 0.000 1.030 1084 E CA -0.214 56.217 56.400 0.053 0.000 0.934 1084 E CB 0.211 29.941 29.700 0.050 0.000 0.943 1084 E HN 0.527 nan 8.360 nan 0.000 0.444 1085 D N 2.751 123.145 120.400 -0.010 0.000 2.426 1085 D HA -0.065 4.575 4.640 -0.000 0.000 0.261 1085 D C 0.879 177.074 176.300 -0.176 0.000 1.245 1085 D CA 0.437 54.372 54.000 -0.108 0.000 0.917 1085 D CB 0.422 41.198 40.800 -0.041 0.000 1.123 1085 D HN 0.465 nan 8.370 nan 0.000 0.508 1086 E N 2.208 122.338 120.200 -0.116 0.000 2.085 1086 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 1086 E C -0.018 176.453 176.600 -0.215 0.000 0.994 1086 E CA 1.027 57.351 56.400 -0.126 0.000 0.801 1086 E CB 0.214 29.857 29.700 -0.096 0.000 0.743 1086 E HN 0.706 nan 8.360 nan 0.000 0.453 1087 N N -3.287 115.175 118.700 -0.396 0.000 3.348 1087 N HA 0.089 4.829 4.740 -0.000 0.000 0.233 1087 N C -1.287 173.812 175.510 -0.685 0.000 1.440 1087 N CA -0.646 52.166 53.050 -0.397 0.000 0.887 1087 N CB -0.054 38.343 38.487 -0.151 0.000 1.410 1087 N HN -0.127 nan 8.380 nan 0.000 0.502 1088 F N -0.042 119.943 119.950 0.059 0.000 2.850 1088 F HA 0.532 5.059 4.527 -0.000 0.000 0.329 1088 F C 1.000 176.836 175.800 0.060 0.000 1.182 1088 F CA -0.682 57.362 58.000 0.073 0.000 1.270 1088 F CB -0.211 38.837 39.000 0.079 0.000 0.979 1088 F HN 0.456 nan 8.300 nan 0.000 0.506 1089 I N -0.155 120.473 120.570 0.096 0.000 2.226 1089 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 1089 I C 0.913 177.071 176.117 0.068 0.000 1.100 1089 I CA 1.164 62.508 61.300 0.074 0.000 1.374 1089 I CB -0.105 37.912 38.000 0.029 0.000 1.057 1089 I HN -0.059 nan 8.210 nan 0.000 0.413 1090 L N 1.143 122.406 121.223 0.065 0.000 2.350 1090 L HA 0.292 4.632 4.340 -0.000 0.000 0.275 1090 L C -0.077 176.812 176.870 0.031 0.000 1.099 1090 L CA -0.313 54.548 54.840 0.035 0.000 0.808 1090 L CB 0.667 42.755 42.059 0.047 0.000 1.149 1090 L HN 0.033 nan 8.230 nan 0.000 0.442 1091 K N 0.376 120.778 120.400 0.004 0.000 2.166 1091 K HA 0.380 4.700 4.320 -0.000 0.000 0.245 1091 K C -0.790 175.758 176.600 -0.086 0.000 0.967 1091 K CA -0.898 55.401 56.287 0.020 0.000 0.863 1091 K CB 1.111 33.658 32.500 0.078 0.000 1.107 1091 K HN 0.410 nan 8.250 nan 0.000 0.436 1092 H N 0.883 119.973 119.070 0.033 0.000 2.998 1092 H HA 0.007 4.562 4.556 -0.000 0.000 0.241 1092 H C 0.816 176.132 175.328 -0.020 0.000 1.852 1092 H CA -0.033 56.012 56.048 -0.005 0.000 1.419 1092 H CB -0.431 29.295 29.762 -0.059 0.000 1.793 1092 H HN 0.656 nan 8.280 nan 0.000 0.553 1093 T N -1.491 113.093 114.554 0.050 0.000 2.995 1093 T HA 0.193 4.543 4.350 -0.000 0.000 0.269 1093 T C 1.182 175.910 174.700 0.047 0.000 1.091 1093 T CA 0.505 62.630 62.100 0.043 0.000 1.128 1093 T CB 0.323 69.204 68.868 0.021 0.000 0.891 1093 T HN 0.603 nan 8.240 nan 0.000 0.492 1094 G N 0.726 109.556 108.800 0.051 0.000 2.321 1094 G HA2 0.461 4.421 3.960 -0.000 0.000 0.296 1094 G HA3 0.461 4.421 3.960 -0.000 0.000 0.296 1094 G C -3.387 171.546 174.900 0.055 0.000 1.287 1094 G CA -1.217 43.916 45.100 0.054 0.000 0.846 1094 G HN -0.016 nan 8.290 nan 0.000 0.508 1095 P HA 0.370 nan 4.420 nan 0.000 0.265 1095 P C 0.968 178.286 177.300 0.030 0.000 1.193 1095 P CA 2.050 65.179 63.100 0.047 0.000 0.765 1095 P CB 1.029 32.753 31.700 0.039 0.000 0.823 1096 G N 2.706 111.523 108.800 0.029 0.000 2.238 1096 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 1096 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 1096 G C 0.179 175.076 174.900 -0.005 0.000 0.996 1096 G CA -0.570 44.536 45.100 0.012 0.000 0.632 1096 G HN 0.453 nan 8.290 nan 0.000 0.503 1097 I N 1.653 122.217 120.570 -0.010 0.000 2.683 1097 I HA 0.285 4.455 4.170 -0.000 0.000 0.286 1097 I C 0.484 176.492 176.117 -0.182 0.000 1.175 1097 I CA -0.186 61.069 61.300 -0.075 0.000 1.429 1097 I CB 0.868 38.837 38.000 -0.051 0.000 1.371 1097 I HN 0.231 nan 8.210 nan 0.000 0.569 1098 L N 7.191 128.194 121.223 -0.367 0.000 2.296 1098 L HA 0.507 4.847 4.340 -0.000 0.000 0.286 1098 L C -0.106 176.346 176.870 -0.698 0.000 1.023 1098 L CA 0.480 54.948 54.840 -0.621 0.000 0.812 1098 L CB 1.484 42.940 42.059 -1.006 0.000 1.223 1098 L HN 0.646 nan 8.230 nan 0.000 0.421 1099 S N 4.401 119.685 115.700 -0.693 0.000 2.651 1099 S HA 0.709 5.179 4.470 -0.000 0.000 0.279 1099 S C -0.874 173.667 174.600 -0.098 0.000 1.148 1099 S CA -0.824 57.143 58.200 -0.389 0.000 0.837 1099 S CB 1.196 64.049 63.200 -0.578 0.000 1.138 1099 S HN 0.559 nan 8.310 nan 0.000 0.478 1100 M N 2.660 122.453 119.600 0.322 0.000 2.185 1100 M HA 0.391 4.871 4.480 -0.000 0.000 0.357 1100 M C 0.166 176.814 176.300 0.581 0.000 1.260 1100 M CA -0.506 55.023 55.300 0.381 0.000 1.124 1100 M CB 0.388 33.073 32.600 0.142 0.000 1.600 1100 M HN 0.724 nan 8.290 nan 0.000 0.467 1101 A N 4.876 128.013 122.820 0.528 0.000 2.506 1101 A HA 0.442 4.762 4.320 -0.000 0.000 0.320 1101 A C 0.155 177.929 177.584 0.316 0.000 1.424 1101 A CA -0.717 51.625 52.037 0.509 0.000 1.044 1101 A CB -0.870 18.330 19.000 0.334 0.000 1.140 1101 A HN 0.880 nan 8.150 nan 0.000 0.538 1102 N N 0.923 119.829 118.700 0.343 0.000 2.478 1102 N HA 0.633 5.373 4.740 -0.000 0.000 0.275 1102 N C -0.240 175.331 175.510 0.101 0.000 1.221 1102 N CA -0.197 52.939 53.050 0.143 0.000 0.979 1102 N CB 1.354 39.884 38.487 0.071 0.000 1.202 1102 N HN 0.319 nan 8.380 nan 0.000 0.564 1103 A N -0.435 122.407 122.820 0.036 0.000 3.201 1103 A HA 0.715 5.035 4.320 -0.000 0.000 0.312 1103 A C 0.474 178.059 177.584 0.002 0.000 1.011 1103 A CA -0.182 51.868 52.037 0.022 0.000 0.987 1103 A CB -1.280 17.725 19.000 0.008 0.000 1.060 1103 A HN 1.373 nan 8.150 nan 0.000 0.505 1104 G N 1.039 109.833 108.800 -0.010 0.000 3.019 1104 G HA2 0.035 3.995 3.960 -0.000 0.000 0.686 1104 G HA3 0.035 3.995 3.960 -0.000 0.000 0.686 1104 G C -2.617 172.271 174.900 -0.020 0.000 1.056 1104 G CA -0.711 44.375 45.100 -0.024 0.000 0.774 1104 G HN 0.405 nan 8.290 nan 0.000 0.583 1105 P HA -0.148 nan 4.420 nan 0.000 0.268 1105 P C 0.759 178.072 177.300 0.022 0.000 1.134 1105 P CA 1.377 64.489 63.100 0.020 0.000 0.749 1105 P CB 0.127 31.835 31.700 0.014 0.000 0.731 1106 N N -0.415 118.309 118.700 0.040 0.000 2.735 1106 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 1106 N C -0.066 175.420 175.510 -0.039 0.000 1.083 1106 N CA 1.522 54.575 53.050 0.006 0.000 0.703 1106 N CB -1.548 36.952 38.487 0.021 0.000 1.005 1106 N HN 0.647 nan 8.380 nan 0.000 0.550 1107 T N -3.844 110.665 114.554 -0.074 0.000 3.516 1107 T HA 0.133 4.483 4.350 -0.000 0.000 0.300 1107 T C -0.059 174.540 174.700 -0.169 0.000 0.995 1107 T CA -0.613 61.431 62.100 -0.094 0.000 0.982 1107 T CB 0.233 69.074 68.868 -0.045 0.000 1.199 1107 T HN 0.000 nan 8.240 nan 0.000 0.481 1108 N N 1.698 120.183 118.700 -0.359 0.000 2.468 1108 N HA 0.386 5.126 4.740 -0.000 0.000 0.265 1108 N C 0.864 176.082 175.510 -0.487 0.000 1.199 1108 N CA 0.477 53.190 53.050 -0.562 0.000 0.928 1108 N CB 1.627 39.368 38.487 -1.243 0.000 1.059 1108 N HN 0.609 nan 8.380 nan 0.000 0.467 1109 G N 0.666 109.365 108.800 -0.169 0.000 2.694 1109 G HA2 0.062 4.022 3.960 -0.000 0.000 0.212 1109 G HA3 0.062 4.022 3.960 -0.000 0.000 0.212 1109 G C 0.727 175.733 174.900 0.177 0.000 2.030 1109 G CA 0.149 45.251 45.100 0.003 0.000 0.731 1109 G HN 0.527 nan 8.290 nan 0.000 0.795 1110 S N -0.983 114.822 115.700 0.175 0.000 2.593 1110 S HA 0.261 4.731 4.470 -0.000 0.000 0.235 1110 S C 0.723 175.630 174.600 0.512 0.000 1.059 1110 S CA -0.136 58.311 58.200 0.412 0.000 0.953 1110 S CB 0.119 63.479 63.200 0.266 0.000 0.897 1110 S HN 0.387 nan 8.310 nan 0.000 0.507 1111 Q N 1.386 121.325 119.800 0.232 0.000 2.337 1111 Q HA 0.484 4.824 4.340 -0.000 0.000 0.270 1111 Q C -0.726 175.449 176.000 0.291 0.000 1.002 1111 Q CA 0.053 55.946 55.803 0.150 0.000 0.888 1111 Q CB 0.438 29.206 28.738 0.050 0.000 1.222 1111 Q HN 0.659 nan 8.270 nan 0.000 0.400 1112 F N 0.143 120.233 119.950 0.233 0.000 2.715 1112 F HA 0.790 5.317 4.527 -0.000 0.000 0.318 1112 F C -1.473 174.468 175.800 0.234 0.000 1.141 1112 F CA -1.816 56.334 58.000 0.250 0.000 0.950 1112 F CB 1.110 40.293 39.000 0.304 0.000 1.374 1112 F HN 0.404 nan 8.300 nan 0.000 0.477 1113 F N -0.158 119.936 119.950 0.240 0.000 2.619 1113 F HA 0.811 5.338 4.527 -0.000 0.000 0.308 1113 F C -1.895 174.038 175.800 0.223 0.000 1.097 1113 F CA -1.773 56.291 58.000 0.106 0.000 0.953 1113 F CB 1.445 40.379 39.000 -0.110 0.000 1.287 1113 F HN 0.489 nan 8.300 nan 0.000 0.446 1114 I N 3.054 123.850 120.570 0.375 0.000 2.330 1114 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 1114 I C -0.487 175.745 176.117 0.191 0.000 1.001 1114 I CA -0.684 60.757 61.300 0.235 0.000 1.193 1114 I CB 1.197 39.405 38.000 0.347 0.000 1.345 1114 I HN 0.707 nan 8.210 nan 0.000 0.461 1115 C N 3.880 123.264 119.300 0.139 0.000 2.653 1115 C HA 0.184 4.644 4.460 -0.000 0.000 0.421 1115 C C 1.668 176.713 174.990 0.092 0.000 1.334 1115 C CA -0.199 58.899 59.018 0.134 0.000 1.885 1115 C CB -0.031 27.798 27.740 0.147 0.000 2.645 1115 C HN 0.861 nan 8.230 nan 0.000 0.601 1116 T N -1.167 113.443 114.554 0.093 0.000 3.228 1116 T HA 0.591 4.941 4.350 -0.000 0.000 0.278 1116 T C -0.135 174.629 174.700 0.108 0.000 1.014 1116 T CA 0.338 62.486 62.100 0.081 0.000 0.904 1116 T CB 0.006 68.913 68.868 0.065 0.000 1.110 1116 T HN 1.235 nan 8.240 nan 0.000 0.541 1117 A N 0.737 123.635 122.820 0.129 0.000 2.490 1117 A HA 0.612 4.932 4.320 -0.000 0.000 0.292 1117 A C -1.443 176.216 177.584 0.125 0.000 1.047 1117 A CA -1.144 50.980 52.037 0.146 0.000 0.632 1117 A CB 0.718 19.849 19.000 0.218 0.000 1.323 1117 A HN 0.211 nan 8.150 nan 0.000 0.448 1118 K N 1.354 121.825 120.400 0.119 0.000 2.349 1118 K HA 0.370 4.690 4.320 -0.000 0.000 0.289 1118 K C -0.092 176.476 176.600 -0.052 0.000 1.064 1118 K CA 0.818 57.145 56.287 0.067 0.000 0.947 1118 K CB 0.130 32.688 32.500 0.098 0.000 1.007 1118 K HN 0.788 nan 8.250 nan 0.000 0.478 1119 T N 1.496 115.862 114.554 -0.314 0.000 3.438 1119 T HA 0.068 4.418 4.350 -0.000 0.000 0.244 1119 T C 0.889 174.971 174.700 -1.029 0.000 1.269 1119 T CA -0.753 60.573 62.100 -1.291 0.000 1.371 1119 T CB 0.458 68.737 68.868 -0.981 0.000 1.002 1119 T HN 0.666 nan 8.240 nan 0.000 0.637 1120 E N 1.459 121.421 120.200 -0.396 0.000 2.267 1120 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 1120 E C 1.348 177.944 176.600 -0.006 0.000 0.998 1120 E CA 1.122 57.485 56.400 -0.063 0.000 0.830 1120 E CB -0.827 28.932 29.700 0.099 0.000 0.751 1120 E HN 0.962 nan 8.360 nan 0.000 0.491 1121 W N 1.153 122.479 121.300 0.044 0.000 2.425 1121 W HA 0.094 4.754 4.660 -0.000 0.000 0.277 1121 W C 1.823 178.350 176.519 0.014 0.000 1.231 1121 W CA 0.262 57.617 57.345 0.016 0.000 1.248 1121 W CB -0.746 28.707 29.460 -0.013 0.000 1.117 1121 W HN -0.115 nan 8.180 nan 0.000 0.568 1122 L N 1.178 122.165 121.223 -0.394 0.000 2.552 1122 L HA 0.027 4.367 4.340 -0.000 0.000 0.227 1122 L C 0.155 177.001 176.870 -0.039 0.000 1.146 1122 L CA 0.314 55.002 54.840 -0.254 0.000 0.858 1122 L CB -1.019 40.593 42.059 -0.745 0.000 0.969 1122 L HN -0.193 nan 8.230 nan 0.000 0.451 1123 D N 1.211 121.649 120.400 0.065 0.000 2.472 1123 D HA 0.238 4.878 4.640 -0.000 0.000 0.248 1123 D C 1.270 177.623 176.300 0.088 0.000 1.174 1123 D CA 1.329 55.468 54.000 0.232 0.000 0.883 1123 D CB 0.983 41.893 40.800 0.182 0.000 1.149 1123 D HN 0.286 nan 8.370 nan 0.000 0.488 1124 G N 2.664 111.492 108.800 0.046 0.000 2.241 1124 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.244 1124 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.244 1124 G C 1.186 175.540 174.900 -0.910 0.000 0.998 1124 G CA 0.411 45.287 45.100 -0.373 0.000 0.621 1124 G HN 0.512 nan 8.290 nan 0.000 0.519 1125 K N -0.438 119.726 120.400 -0.395 0.000 2.244 1125 K HA 0.170 4.490 4.320 -0.000 0.000 0.200 1125 K C 0.372 176.824 176.600 -0.246 0.000 1.052 1125 K CA 0.379 56.433 56.287 -0.388 0.000 0.980 1125 K CB 0.263 32.643 32.500 -0.201 0.000 0.838 1125 K HN 0.516 nan 8.250 nan 0.000 0.481 1126 H N 0.743 119.999 119.070 0.310 0.000 2.489 1126 H HA 0.207 4.763 4.556 -0.000 0.000 0.343 1126 H C -0.689 175.051 175.328 0.687 0.000 1.086 1126 H CA -0.748 55.640 56.048 0.566 0.000 1.198 1126 H CB 2.056 32.216 29.762 0.663 0.000 1.490 1126 H HN -0.224 nan 8.280 nan 0.000 0.504 1127 V N 4.625 124.899 119.914 0.601 0.000 2.390 1127 V HA -0.031 4.089 4.120 -0.000 0.000 0.260 1127 V C 0.722 176.976 176.094 0.266 0.000 1.043 1127 V CA -0.241 62.215 62.300 0.260 0.000 1.047 1127 V CB 0.076 31.889 31.823 -0.015 0.000 1.066 1127 V HN 0.413 nan 8.190 nan 0.000 0.481 1128 V N 7.409 127.430 119.914 0.178 0.000 2.508 1128 V HA 0.220 4.340 4.120 -0.000 0.000 0.281 1128 V C 0.553 176.793 176.094 0.243 0.000 1.041 1128 V CA 0.160 62.506 62.300 0.077 0.000 1.016 1128 V CB 0.776 32.495 31.823 -0.175 0.000 0.984 1128 V HN 0.916 nan 8.190 nan 0.000 0.478 1129 F N 2.167 122.022 119.950 -0.159 0.000 2.859 1129 F HA 0.813 5.340 4.527 -0.000 0.000 0.324 1129 F C 0.360 175.854 175.800 -0.511 0.000 1.158 1129 F CA -0.615 57.282 58.000 -0.173 0.000 1.147 1129 F CB 0.053 38.961 39.000 -0.153 0.000 1.137 1129 F HN 0.553 nan 8.300 nan 0.000 0.516 1130 G N 0.854 109.084 108.800 -0.950 0.000 2.349 1130 G HA2 0.475 4.435 3.960 -0.000 0.000 0.294 1130 G HA3 0.475 4.435 3.960 -0.000 0.000 0.294 1130 G C -2.385 171.967 174.900 -0.913 0.000 1.380 1130 G CA -0.850 43.327 45.100 -1.538 0.000 0.811 1130 G HN 0.325 nan 8.290 nan 0.000 0.519 1131 K N -0.040 119.948 120.400 -0.686 0.000 2.557 1131 K HA 0.505 4.825 4.320 -0.000 0.000 0.261 1131 K C -0.790 175.762 176.600 -0.080 0.000 0.932 1131 K CA -0.623 55.555 56.287 -0.182 0.000 0.829 1131 K CB 1.526 34.092 32.500 0.109 0.000 1.358 1131 K HN 0.763 nan 8.250 nan 0.000 0.430 1132 V N 5.452 125.341 119.914 -0.043 0.000 2.539 1132 V HA -0.044 4.076 4.120 -0.000 0.000 0.300 1132 V C 1.588 177.599 176.094 -0.139 0.000 1.019 1132 V CA 0.580 62.772 62.300 -0.179 0.000 1.160 1132 V CB 0.081 31.806 31.823 -0.163 0.000 0.901 1132 V HN 0.756 nan 8.190 nan 0.000 0.481 1133 K N 3.073 123.365 120.400 -0.179 0.000 2.078 1133 K HA 0.136 4.456 4.320 -0.000 0.000 0.203 1133 K C 0.266 176.799 176.600 -0.111 0.000 1.043 1133 K CA 0.620 56.845 56.287 -0.103 0.000 0.960 1133 K CB 0.323 32.772 32.500 -0.085 0.000 0.761 1133 K HN 0.673 nan 8.250 nan 0.000 0.448 1134 E N -0.670 119.434 120.200 -0.160 0.000 2.343 1134 E HA 0.321 4.671 4.350 -0.000 0.000 0.270 1134 E C -0.011 176.494 176.600 -0.159 0.000 0.895 1134 E CA -0.552 55.768 56.400 -0.132 0.000 0.767 1134 E CB 1.886 31.516 29.700 -0.116 0.000 1.248 1134 E HN 0.349 nan 8.360 nan 0.000 0.440 1135 G N 1.371 110.103 108.800 -0.113 0.000 2.130 1135 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.216 1135 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.216 1135 G C 0.626 175.470 174.900 -0.094 0.000 0.999 1135 G CA 0.386 45.426 45.100 -0.101 0.000 0.686 1135 G HN 0.410 nan 8.290 nan 0.000 0.515 1136 M N 1.761 121.310 119.600 -0.084 0.000 2.632 1136 M HA 0.079 4.559 4.480 -0.000 0.000 0.256 1136 M C 2.045 178.315 176.300 -0.049 0.000 1.080 1136 M CA 1.745 57.006 55.300 -0.064 0.000 1.084 1136 M CB -0.406 32.165 32.600 -0.049 0.000 1.439 1136 M HN 0.545 nan 8.290 nan 0.000 0.509 1137 N N -0.600 118.071 118.700 -0.049 0.000 2.373 1137 N HA -0.063 4.677 4.740 -0.000 0.000 0.181 1137 N C 1.172 176.656 175.510 -0.043 0.000 1.082 1137 N CA 0.578 53.603 53.050 -0.042 0.000 0.885 1137 N CB -0.167 38.299 38.487 -0.034 0.000 0.977 1137 N HN 0.303 nan 8.380 nan 0.000 0.462 1138 I N 0.769 121.314 120.570 -0.043 0.000 2.400 1138 I HA -0.012 4.158 4.170 -0.000 0.000 0.248 1138 I C 2.222 178.313 176.117 -0.044 0.000 1.109 1138 I CA 0.424 61.707 61.300 -0.028 0.000 1.425 1138 I CB -0.795 37.195 38.000 -0.016 0.000 1.094 1138 I HN -0.081 nan 8.210 nan 0.000 0.425 1139 V N 0.628 120.507 119.914 -0.057 0.000 2.379 1139 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 1139 V C 2.397 178.439 176.094 -0.087 0.000 1.044 1139 V CA 1.362 63.618 62.300 -0.074 0.000 1.036 1139 V CB -0.557 31.245 31.823 -0.036 0.000 0.664 1139 V HN 0.257 nan 8.190 nan 0.000 0.453 1140 E N 0.349 120.506 120.200 -0.072 0.000 2.265 1140 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 1140 E C 2.054 178.570 176.600 -0.140 0.000 0.996 1140 E CA 1.137 57.488 56.400 -0.082 0.000 0.832 1140 E CB -0.297 29.369 29.700 -0.057 0.000 0.756 1140 E HN 0.590 nan 8.360 nan 0.000 0.491 1141 A N -0.753 121.981 122.820 -0.143 0.000 2.132 1141 A HA 0.039 4.359 4.320 -0.000 0.000 0.213 1141 A C 1.864 179.227 177.584 -0.368 0.000 1.154 1141 A CA 0.501 52.412 52.037 -0.211 0.000 0.753 1141 A CB -0.105 18.849 19.000 -0.077 0.000 0.826 1141 A HN 0.191 nan 8.150 nan 0.000 0.469 1142 M N -1.203 118.260 119.600 -0.227 0.000 2.357 1142 M HA 0.005 4.485 4.480 -0.000 0.000 0.266 1142 M C 2.012 178.171 176.300 -0.235 0.000 1.095 1142 M CA 1.280 56.499 55.300 -0.133 0.000 1.156 1142 M CB -0.153 32.381 32.600 -0.110 0.000 1.365 1142 M HN 0.601 nan 8.290 nan 0.000 0.447 1143 E N 2.043 122.116 120.200 -0.212 0.000 2.130 1143 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 1143 E C 1.804 178.282 176.600 -0.204 0.000 0.998 1143 E CA 1.620 57.934 56.400 -0.143 0.000 0.806 1143 E CB -0.134 29.510 29.700 -0.092 0.000 0.738 1143 E HN 0.547 nan 8.360 nan 0.000 0.459 1144 R N -0.402 119.848 120.500 -0.418 0.000 2.377 1144 R HA -0.099 4.241 4.340 -0.000 0.000 0.207 1144 R C 0.408 176.465 176.300 -0.404 0.000 1.075 1144 R CA 0.925 56.760 56.100 -0.442 0.000 1.035 1144 R CB -0.263 29.719 30.300 -0.530 0.000 0.857 1144 R HN 0.166 nan 8.270 nan 0.000 0.475 1145 F N 0.245 120.202 119.950 0.012 0.000 2.683 1145 F HA 0.446 4.973 4.527 0.000 0.000 0.306 1145 F C 1.293 177.109 175.800 0.026 0.000 1.102 1145 F CA -0.761 57.250 58.000 0.018 0.000 1.244 1145 F CB 0.337 39.347 39.000 0.016 0.000 1.029 1145 F HN 0.053 nan 8.300 nan 0.000 0.545 1146 G N -0.471 108.405 108.800 0.127 0.000 2.532 1146 G HA2 0.499 4.459 3.960 -0.000 0.000 0.291 1146 G HA3 0.499 4.459 3.960 -0.000 0.000 0.291 1146 G C -0.624 174.328 174.900 0.086 0.000 1.349 1146 G CA -0.242 44.920 45.100 0.104 0.000 1.038 1146 G HN 0.139 nan 8.290 nan 0.000 0.518 1147 S N -2.392 113.355 115.700 0.078 0.000 2.732 1147 S HA 0.418 4.888 4.470 -0.000 0.000 0.293 1147 S C 1.343 175.982 174.600 0.064 0.000 1.159 1147 S CA -0.724 57.516 58.200 0.066 0.000 0.847 1147 S CB 1.411 64.649 63.200 0.063 0.000 1.169 1147 S HN 0.430 nan 8.310 nan 0.000 0.501 1148 R N 2.107 122.637 120.500 0.050 0.000 2.083 1148 R HA -0.073 4.267 4.340 -0.000 0.000 0.237 1148 R C 1.577 177.909 176.300 0.053 0.000 1.137 1148 R CA 1.788 57.914 56.100 0.043 0.000 0.951 1148 R CB -1.315 28.999 30.300 0.023 0.000 0.851 1148 R HN 0.833 nan 8.270 nan 0.000 0.434 1149 N N -0.071 118.659 118.700 0.051 0.000 2.461 1149 N HA -0.041 4.699 4.740 -0.000 0.000 0.188 1149 N C 1.025 176.577 175.510 0.070 0.000 1.134 1149 N CA 1.125 54.208 53.050 0.054 0.000 0.878 1149 N CB 0.608 39.120 38.487 0.043 0.000 0.972 1149 N HN 0.348 nan 8.380 nan 0.000 0.456 1150 G N 0.872 109.719 108.800 0.078 0.000 2.279 1150 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.223 1150 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.223 1150 G C -0.021 174.924 174.900 0.076 0.000 1.015 1150 G CA 0.173 45.318 45.100 0.076 0.000 0.621 1150 G HN 0.605 nan 8.290 nan 0.000 0.506 1151 K N 2.341 122.787 120.400 0.077 0.000 2.524 1151 K HA 0.360 4.680 4.320 -0.000 0.000 0.279 1151 K C 0.607 177.261 176.600 0.091 0.000 0.993 1151 K CA 0.965 57.301 56.287 0.082 0.000 1.030 1151 K CB 0.092 32.634 32.500 0.069 0.000 0.891 1151 K HN 0.429 nan 8.250 nan 0.000 0.488 1152 T N 0.615 115.230 114.554 0.101 0.000 2.829 1152 T HA 0.192 4.542 4.350 -0.000 0.000 0.282 1152 T C 0.423 175.181 174.700 0.097 0.000 0.990 1152 T CA -0.833 61.339 62.100 0.119 0.000 1.028 1152 T CB 1.518 70.470 68.868 0.140 0.000 0.951 1152 T HN 0.494 nan 8.240 nan 0.000 0.460 1153 S N 1.752 117.518 115.700 0.111 0.000 2.596 1153 S HA 0.451 4.921 4.470 -0.000 0.000 0.248 1153 S C -0.067 174.545 174.600 0.020 0.000 1.162 1153 S CA -0.719 57.526 58.200 0.075 0.000 1.185 1153 S CB -0.742 62.516 63.200 0.097 0.000 0.833 1153 S HN 0.801 nan 8.310 nan 0.000 0.472 1154 K N -0.110 120.285 120.400 -0.007 0.000 3.076 1154 K HA 0.146 4.466 4.320 -0.000 0.000 0.314 1154 K C -1.803 174.775 176.600 -0.037 0.000 1.113 1154 K CA -0.638 55.584 56.287 -0.109 0.000 0.860 1154 K CB 0.907 33.181 32.500 -0.377 0.000 1.435 1154 K HN 0.150 nan 8.250 nan 0.000 0.374 1155 K N 1.926 122.299 120.400 -0.046 0.000 2.240 1155 K HA 0.441 4.761 4.320 -0.000 0.000 0.271 1155 K C -0.542 176.086 176.600 0.048 0.000 1.018 1155 K CA -0.709 55.594 56.287 0.026 0.000 0.874 1155 K CB 0.723 33.239 32.500 0.025 0.000 1.098 1155 K HN 0.239 nan 8.250 nan 0.000 0.458 1156 I N 3.225 123.876 120.570 0.134 0.000 2.330 1156 I HA 0.271 4.440 4.170 -0.000 0.000 0.289 1156 I C 0.033 176.318 176.117 0.280 0.000 1.001 1156 I CA -0.362 61.048 61.300 0.183 0.000 1.193 1156 I CB 0.968 39.077 38.000 0.182 0.000 1.345 1156 I HN 0.542 nan 8.210 nan 0.000 0.461 1157 T N 6.498 121.191 114.554 0.232 0.000 2.906 1157 T HA 0.585 4.935 4.350 -0.000 0.000 0.295 1157 T C 0.349 175.181 174.700 0.221 0.000 1.075 1157 T CA -0.432 61.805 62.100 0.229 0.000 1.005 1157 T CB 2.285 71.235 68.868 0.137 0.000 1.136 1157 T HN 0.271 nan 8.240 nan 0.000 0.498 1158 I N 2.788 123.453 120.570 0.158 0.000 2.206 1158 I HA 0.220 4.390 4.170 -0.000 0.000 0.292 1158 I C 1.748 177.907 176.117 0.071 0.000 1.156 1158 I CA -0.441 60.902 61.300 0.072 0.000 1.356 1158 I CB 0.133 37.995 38.000 -0.230 0.000 1.494 1158 I HN 0.861 nan 8.210 nan 0.000 0.601 1159 A N 4.085 126.973 122.820 0.114 0.000 1.909 1159 A HA -0.258 4.062 4.320 -0.000 0.000 0.221 1159 A C 0.867 178.504 177.584 0.089 0.000 1.223 1159 A CA 2.015 54.111 52.037 0.099 0.000 0.658 1159 A CB -0.272 18.795 19.000 0.112 0.000 0.831 1159 A HN 0.679 nan 8.150 nan 0.000 0.462 1160 D N -4.559 115.916 120.400 0.124 0.000 2.596 1160 D HA 0.544 5.184 4.640 -0.000 0.000 0.262 1160 D C -1.158 175.189 176.300 0.079 0.000 1.210 1160 D CA 0.205 54.267 54.000 0.102 0.000 0.873 1160 D CB 1.978 42.868 40.800 0.151 0.000 1.408 1160 D HN 0.753 nan 8.370 nan 0.000 0.441 1161 C N 0.456 119.713 119.300 -0.071 0.000 3.284 1161 C HA 1.079 5.539 4.460 -0.000 0.000 0.338 1161 C C 0.013 174.725 174.990 -0.464 0.000 1.237 1161 C CA -0.126 58.705 59.018 -0.312 0.000 1.276 1161 C CB 0.902 28.634 27.740 -0.014 0.000 1.601 1161 C HN 0.844 nan 8.230 nan 0.000 0.494 1162 G N 0.666 108.953 108.800 -0.855 0.000 2.427 1162 G HA2 0.579 4.539 3.960 -0.000 0.000 0.306 1162 G HA3 0.579 4.539 3.960 -0.000 0.000 0.306 1162 G C -2.338 172.347 174.900 -0.358 0.000 1.280 1162 G CA -0.347 44.481 45.100 -0.452 0.000 0.837 1162 G HN 1.123 nan 8.290 nan 0.000 0.482 1163 Q N -0.961 118.805 119.800 -0.056 0.000 2.306 1163 Q HA 0.736 5.076 4.340 -0.000 0.000 0.265 1163 Q C -0.355 175.764 176.000 0.199 0.000 1.022 1163 Q CA -0.737 55.115 55.803 0.083 0.000 0.853 1163 Q CB 1.806 30.569 28.738 0.042 0.000 1.327 1163 Q HN 0.407 nan 8.270 nan 0.000 0.449 1164 L N 1.005 122.356 121.223 0.214 0.000 2.803 1164 L HA 0.486 4.826 4.340 -0.000 0.000 0.246 1164 L C 0.348 177.273 176.870 0.090 0.000 1.100 1164 L CA 0.111 55.051 54.840 0.166 0.000 0.919 1164 L CB 0.854 43.012 42.059 0.164 0.000 1.285 1164 L HN 0.715 nan 8.230 nan 0.000 0.522 1165 E N 0.000 120.249 120.200 0.082 0.000 2.725 1165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1165 E CA 0.000 56.433 56.400 0.054 0.000 0.976 1165 E CB 0.000 29.726 29.700 0.043 0.000 0.812 1165 E HN 0.000 nan 8.360 nan 0.000 0.440