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 1wc5_1_A DATA FIRST_RESID 1004 DATA SEQUENCE MRPEPRLITI LFSDIVGFTR MSNALQSQGV AELLNEYLGE MTRAVFENQG DATA SEQUENCE TVDKFVGDAI MALYGAPEEM SPSEQVRRAI ATARQMLVAL EKLNQGWQER DATA SEQUENCE GLVGRXXVPP VRFRCGIHQG MAVVGLFGSQ ERSDFTAIGP SVNIAARLQE DATA SEQUENCE ATAPNSIMVS AMVAQYVPDE EIIKREFLEL KGIDEPVMTC VINPN 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 1004 M HA 0.000 nan 4.480 nan 0.000 0.227 1004 M C 0.000 176.306 176.300 0.010 0.000 1.140 1004 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1004 M CB 0.000 32.694 32.600 0.157 0.000 1.302 1005 R N 4.812 125.304 120.500 -0.013 0.000 2.402 1005 R HA 0.323 4.663 4.340 0.000 0.000 0.331 1005 R C -2.426 173.832 176.300 -0.070 0.000 1.040 1005 R CA -0.904 55.165 56.100 -0.052 0.000 0.980 1005 R CB 0.098 30.377 30.300 -0.034 0.000 0.967 1005 R HN 0.267 nan 8.270 nan 0.000 0.440 1006 P HA -0.113 nan 4.420 nan 0.000 0.261 1006 P C -1.162 176.096 177.300 -0.071 0.000 1.173 1006 P CA 0.684 63.666 63.100 -0.196 0.000 0.760 1006 P CB 0.463 31.885 31.700 -0.464 0.000 0.783 1007 E N 3.062 123.254 120.200 -0.014 0.000 2.396 1007 E HA 0.412 4.762 4.350 0.000 0.000 0.280 1007 E C -3.139 173.478 176.600 0.030 0.000 1.065 1007 E CA -2.275 54.132 56.400 0.011 0.000 0.831 1007 E CB 1.012 30.716 29.700 0.007 0.000 1.272 1007 E HN 0.092 nan 8.360 nan 0.000 0.443 1008 P HA 0.144 nan 4.420 nan 0.000 0.268 1008 P C -0.910 176.404 177.300 0.024 0.000 1.208 1008 P CA -0.143 62.975 63.100 0.029 0.000 0.777 1008 P CB 0.578 32.292 31.700 0.025 0.000 0.875 1009 R N 0.145 120.657 120.500 0.019 0.000 2.907 1009 R HA 0.265 4.605 4.340 0.000 0.000 0.246 1009 R C -1.250 175.053 176.300 0.004 0.000 1.082 1009 R CA -0.982 55.128 56.100 0.015 0.000 1.003 1009 R CB 0.824 31.139 30.300 0.025 0.000 1.261 1009 R HN 0.315 nan 8.270 nan 0.000 0.474 1010 L N 5.575 126.797 121.223 -0.002 0.000 2.313 1010 L HA 0.516 4.856 4.340 0.000 0.000 0.282 1010 L C -0.367 176.487 176.870 -0.026 0.000 1.092 1010 L CA 0.291 55.120 54.840 -0.020 0.000 0.831 1010 L CB 0.382 42.427 42.059 -0.023 0.000 1.159 1010 L HN 0.578 nan 8.230 nan 0.000 0.442 1011 I N 0.353 120.900 120.570 -0.038 0.000 3.264 1011 I HA 0.674 4.845 4.170 0.000 0.000 0.315 1011 I C -0.776 175.309 176.117 -0.053 0.000 1.154 1011 I CA -0.698 60.586 61.300 -0.026 0.000 0.962 1011 I CB 2.480 40.476 38.000 -0.006 0.000 1.265 1011 I HN 0.332 nan 8.210 nan 0.000 0.463 1012 T N 3.064 117.613 114.554 -0.009 0.000 2.840 1012 T HA 0.664 5.014 4.350 0.000 0.000 0.287 1012 T C -0.568 174.161 174.700 0.049 0.000 0.991 1012 T CA -0.154 61.928 62.100 -0.029 0.000 0.964 1012 T CB 1.234 70.055 68.868 -0.079 0.000 0.954 1012 T HN 0.339 nan 8.240 nan 0.000 0.438 1013 I N 3.406 123.988 120.570 0.019 0.000 2.412 1013 I HA 0.532 4.703 4.170 0.000 0.000 0.296 1013 I C -0.415 175.696 176.117 -0.010 0.000 0.987 1013 I CA -0.652 60.646 61.300 -0.004 0.000 1.180 1013 I CB 1.536 39.531 38.000 -0.009 0.000 1.340 1013 I HN 0.437 nan 8.210 nan 0.000 0.455 1014 L N 6.287 127.454 121.223 -0.093 0.000 2.362 1014 L HA 0.644 4.984 4.340 0.000 0.000 0.275 1014 L C -1.692 175.033 176.870 -0.241 0.000 0.998 1014 L CA -0.340 54.461 54.840 -0.065 0.000 0.820 1014 L CB 1.098 43.170 42.059 0.022 0.000 1.270 1014 L HN 0.421 nan 8.230 nan 0.000 0.415 1015 F N 2.778 122.742 119.950 0.023 0.000 2.529 1015 F HA 0.519 5.046 4.527 0.000 0.000 0.320 1015 F C -0.055 175.758 175.800 0.021 0.000 1.118 1015 F CA -0.470 57.536 58.000 0.011 0.000 0.915 1015 F CB 2.470 41.481 39.000 0.019 0.000 1.161 1015 F HN 0.477 nan 8.300 nan 0.000 0.445 1016 S N 1.569 117.382 115.700 0.188 0.000 2.532 1016 S HA 0.682 5.152 4.470 0.000 0.000 0.299 1016 S C -1.629 173.064 174.600 0.155 0.000 1.105 1016 S CA -0.679 57.580 58.200 0.098 0.000 1.018 1016 S CB 2.072 65.158 63.200 -0.189 0.000 1.021 1016 S HN 0.576 nan 8.310 nan 0.000 0.483 1017 D N 1.733 122.252 120.400 0.198 0.000 2.896 1017 D HA 0.440 5.080 4.640 0.000 0.000 0.241 1017 D C -0.640 175.761 176.300 0.169 0.000 1.188 1017 D CA -0.498 53.591 54.000 0.148 0.000 0.879 1017 D CB 1.359 42.223 40.800 0.108 0.000 1.553 1017 D HN 0.648 nan 8.370 nan 0.000 0.515 1018 I N 2.712 123.311 120.570 0.049 0.000 2.588 1018 I HA 0.098 4.268 4.170 0.000 0.000 0.283 1018 I C 0.590 176.756 176.117 0.082 0.000 1.119 1018 I CA -0.477 60.839 61.300 0.026 0.000 1.419 1018 I CB 1.284 39.150 38.000 -0.225 0.000 1.394 1018 I HN 0.205 nan 8.210 nan 0.000 0.562 1019 V N 7.197 127.172 119.914 0.102 0.000 2.614 1019 V HA 0.319 4.439 4.120 0.000 0.000 0.291 1019 V C 1.082 177.222 176.094 0.078 0.000 1.049 1019 V CA 0.294 62.642 62.300 0.080 0.000 1.038 1019 V CB 0.863 32.722 31.823 0.061 0.000 0.980 1019 V HN 1.052 nan 8.190 nan 0.000 0.481 1020 G N 5.699 114.538 108.800 0.065 0.000 2.412 1020 G HA2 -0.333 3.627 3.960 0.000 0.000 0.297 1020 G HA3 -0.333 3.627 3.960 0.000 0.000 0.297 1020 G C 0.268 175.202 174.900 0.057 0.000 0.965 1020 G CA 1.084 46.211 45.100 0.045 0.000 1.134 1020 G HN 1.088 nan 8.290 nan 0.000 0.511 1021 F N 0.350 120.265 119.950 -0.059 0.000 2.163 1021 F HA 0.012 4.540 4.527 0.000 0.000 0.297 1021 F C 2.608 178.364 175.800 -0.072 0.000 1.094 1021 F CA 2.151 60.100 58.000 -0.085 0.000 1.290 1021 F CB -0.369 38.577 39.000 -0.090 0.000 1.017 1021 F HN 0.259 nan 8.300 nan 0.000 0.483 1022 T N 0.415 114.961 114.554 -0.014 0.000 2.803 1022 T HA -0.163 4.187 4.350 0.000 0.000 0.269 1022 T C 2.236 176.844 174.700 -0.154 0.000 1.052 1022 T CA 1.276 63.320 62.100 -0.094 0.000 1.136 1022 T CB -0.166 68.699 68.868 -0.005 0.000 0.864 1022 T HN 0.120 nan 8.240 nan 0.000 0.467 1023 R N 1.226 121.654 120.500 -0.120 0.000 2.073 1023 R HA -0.022 4.318 4.340 0.000 0.000 0.234 1023 R C 2.517 178.721 176.300 -0.160 0.000 1.134 1023 R CA 1.725 57.758 56.100 -0.111 0.000 0.952 1023 R CB -0.899 29.359 30.300 -0.071 0.000 0.850 1023 R HN 0.663 nan 8.270 nan 0.000 0.433 1024 M N -1.069 118.394 119.600 -0.228 0.000 2.558 1024 M HA 0.179 4.659 4.480 0.000 0.000 0.255 1024 M C 1.476 177.575 176.300 -0.336 0.000 1.113 1024 M CA 1.263 56.410 55.300 -0.256 0.000 1.097 1024 M CB 0.034 32.479 32.600 -0.258 0.000 1.426 1024 M HN -0.239 nan 8.290 nan 0.000 0.488 1025 S N 1.787 117.220 115.700 -0.445 0.000 2.507 1025 S HA 0.004 4.474 4.470 0.000 0.000 0.235 1025 S C 1.378 175.836 174.600 -0.236 0.000 0.988 1025 S CA 0.930 58.875 58.200 -0.426 0.000 0.944 1025 S CB -0.497 62.422 63.200 -0.468 0.000 0.762 1025 S HN 0.617 nan 8.310 nan 0.000 0.526 1026 N N 1.229 119.817 118.700 -0.187 0.000 2.422 1026 N HA 0.153 4.893 4.740 0.000 0.000 0.181 1026 N C 1.083 176.528 175.510 -0.108 0.000 1.080 1026 N CA 0.657 53.633 53.050 -0.123 0.000 0.893 1026 N CB 0.112 38.539 38.487 -0.099 0.000 0.973 1026 N HN 0.409 nan 8.380 nan 0.000 0.456 1027 A N -0.197 122.547 122.820 -0.127 0.000 2.431 1027 A HA 0.341 4.661 4.320 0.000 0.000 0.239 1027 A C 1.786 179.304 177.584 -0.109 0.000 1.230 1027 A CA -0.172 51.804 52.037 -0.102 0.000 0.928 1027 A CB 0.168 19.111 19.000 -0.094 0.000 1.006 1027 A HN 0.065 nan 8.150 nan 0.000 0.520 1028 L N -1.645 119.493 121.223 -0.142 0.000 2.425 1028 L HA 0.134 4.474 4.340 0.000 0.000 0.215 1028 L C -0.088 176.720 176.870 -0.102 0.000 1.065 1028 L CA 0.011 54.768 54.840 -0.139 0.000 0.842 1028 L CB 0.032 41.970 42.059 -0.201 0.000 1.033 1028 L HN 0.264 nan 8.230 nan 0.000 0.474 1029 Q N -0.567 119.172 119.800 -0.101 0.000 3.243 1029 Q HA -0.194 4.147 4.340 0.000 0.000 0.024 1029 Q C 1.244 177.206 176.000 -0.063 0.000 1.715 1029 Q CA 0.871 56.632 55.803 -0.071 0.000 0.236 1029 Q CB -0.692 28.015 28.738 -0.051 0.000 0.647 1029 Q HN 0.466 nan 8.270 nan 0.000 0.322 1030 S N 0.646 116.319 115.700 -0.044 0.000 2.393 1030 S HA -0.371 4.100 4.470 0.000 0.000 0.235 1030 S C 1.477 176.065 174.600 -0.020 0.000 1.061 1030 S CA 2.418 60.602 58.200 -0.028 0.000 1.129 1030 S CB -0.357 62.834 63.200 -0.016 0.000 1.011 1030 S HN 0.751 nan 8.310 nan 0.000 0.436 1031 Q N 1.763 121.553 119.800 -0.016 0.000 2.170 1031 Q HA 0.000 4.340 4.340 0.000 0.000 0.203 1031 Q C 2.257 178.249 176.000 -0.013 0.000 0.976 1031 Q CA 1.852 57.651 55.803 -0.007 0.000 0.858 1031 Q CB -1.486 27.250 28.738 -0.004 0.000 0.907 1031 Q HN 0.684 nan 8.270 nan 0.000 0.433 1032 G N 0.749 109.528 108.800 -0.035 0.000 2.511 1032 G HA2 0.016 3.976 3.960 0.000 0.000 0.217 1032 G HA3 0.016 3.976 3.960 0.000 0.000 0.217 1032 G C 1.441 176.293 174.900 -0.080 0.000 1.133 1032 G CA 0.588 45.653 45.100 -0.058 0.000 0.792 1032 G HN 0.248 nan 8.290 nan 0.000 0.539 1033 V N 0.941 120.817 119.914 -0.063 0.000 2.500 1033 V HA 0.074 4.195 4.120 0.000 0.000 0.243 1033 V C 3.181 179.307 176.094 0.053 0.000 1.039 1033 V CA 1.598 63.880 62.300 -0.030 0.000 1.053 1033 V CB -0.230 31.571 31.823 -0.037 0.000 0.695 1033 V HN 0.399 nan 8.190 nan 0.000 0.463 1034 A N -0.611 122.230 122.820 0.035 0.000 1.933 1034 A HA -0.202 4.118 4.320 0.000 0.000 0.218 1034 A C 2.196 179.810 177.584 0.050 0.000 1.175 1034 A CA 1.640 53.702 52.037 0.042 0.000 0.628 1034 A CB -0.385 18.631 19.000 0.026 0.000 0.814 1034 A HN 0.517 nan 8.150 nan 0.000 0.444 1035 E N -0.424 119.803 120.200 0.045 0.000 2.017 1035 E HA -0.190 4.160 4.350 0.000 0.000 0.193 1035 E C 2.103 178.778 176.600 0.125 0.000 0.997 1035 E CA 1.377 57.824 56.400 0.078 0.000 0.804 1035 E CB -0.389 29.352 29.700 0.069 0.000 0.757 1035 E HN 0.641 nan 8.360 nan 0.000 0.448 1036 L N 1.055 122.308 121.223 0.051 0.000 2.027 1036 L HA -0.155 4.185 4.340 0.000 0.000 0.206 1036 L C 2.552 179.507 176.870 0.142 0.000 1.074 1036 L CA 0.798 55.639 54.840 0.001 0.000 0.745 1036 L CB -0.210 41.607 42.059 -0.404 0.000 0.898 1036 L HN 0.190 nan 8.230 nan 0.000 0.433 1037 L N 0.167 121.457 121.223 0.111 0.000 2.017 1037 L HA -0.251 4.089 4.340 0.000 0.000 0.208 1037 L C 2.199 179.135 176.870 0.110 0.000 1.073 1037 L CA 1.927 56.823 54.840 0.093 0.000 0.745 1037 L CB -1.148 40.941 42.059 0.050 0.000 0.894 1037 L HN 0.454 nan 8.230 nan 0.000 0.432 1038 N N 0.217 118.965 118.700 0.080 0.000 2.244 1038 N HA -0.162 4.578 4.740 0.000 0.000 0.183 1038 N C 1.667 177.243 175.510 0.110 0.000 1.016 1038 N CA 1.016 54.093 53.050 0.045 0.000 0.866 1038 N CB -0.005 38.499 38.487 0.028 0.000 0.980 1038 N HN 0.501 nan 8.380 nan 0.000 0.430 1039 E N -0.443 119.884 120.200 0.212 0.000 2.072 1039 E HA -0.174 4.176 4.350 0.000 0.000 0.190 1039 E C 1.575 178.343 176.600 0.279 0.000 0.982 1039 E CA 0.578 57.129 56.400 0.251 0.000 0.803 1039 E CB -0.181 29.750 29.700 0.386 0.000 0.755 1039 E HN 0.384 nan 8.360 nan 0.000 0.453 1040 Y N 1.857 122.320 120.300 0.272 0.000 2.128 1040 Y HA -0.227 4.324 4.550 0.000 0.000 0.284 1040 Y C 1.977 177.943 175.900 0.109 0.000 1.154 1040 Y CA 1.465 59.714 58.100 0.248 0.000 1.149 1040 Y CB -0.246 38.351 38.460 0.229 0.000 0.976 1040 Y HN -0.065 nan 8.280 nan 0.000 0.505 1041 L N -0.616 120.639 121.223 0.055 0.000 2.046 1041 L HA -0.178 4.162 4.340 0.000 0.000 0.208 1041 L C 2.729 179.594 176.870 -0.009 0.000 1.077 1041 L CA 1.292 56.100 54.840 -0.053 0.000 0.747 1041 L CB -1.443 40.469 42.059 -0.245 0.000 0.896 1041 L HN 0.426 nan 8.230 nan 0.000 0.432 1042 G N -0.337 108.474 108.800 0.017 0.000 2.459 1042 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 1042 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 1042 G C 1.478 176.389 174.900 0.018 0.000 1.183 1042 G CA 0.491 45.617 45.100 0.045 0.000 0.776 1042 G HN 0.258 nan 8.290 nan 0.000 0.552 1043 E N 0.021 120.206 120.200 -0.025 0.000 2.072 1043 E HA -0.055 4.295 4.350 0.000 0.000 0.191 1043 E C 2.736 179.277 176.600 -0.099 0.000 0.985 1043 E CA 0.688 57.058 56.400 -0.050 0.000 0.801 1043 E CB -0.267 29.398 29.700 -0.059 0.000 0.750 1043 E HN 0.314 nan 8.360 nan 0.000 0.452 1044 M N 0.299 119.771 119.600 -0.213 0.000 2.132 1044 M HA -0.093 4.387 4.480 0.000 0.000 0.263 1044 M C 2.451 178.652 176.300 -0.166 0.000 1.065 1044 M CA 1.820 56.955 55.300 -0.275 0.000 1.122 1044 M CB -1.743 30.538 32.600 -0.532 0.000 1.365 1044 M HN 0.147 nan 8.290 nan 0.000 0.411 1045 T N -1.690 112.813 114.554 -0.084 0.000 2.915 1045 T HA -0.108 4.242 4.350 0.000 0.000 0.269 1045 T C 1.979 176.654 174.700 -0.042 0.000 1.071 1045 T CA 0.835 62.861 62.100 -0.124 0.000 1.132 1045 T CB -0.326 68.565 68.868 0.037 0.000 0.878 1045 T HN 0.286 nan 8.240 nan 0.000 0.479 1046 R N 1.586 122.129 120.500 0.072 0.000 2.096 1046 R HA 0.037 4.377 4.340 0.000 0.000 0.235 1046 R C 2.579 178.927 176.300 0.081 0.000 1.127 1046 R CA 1.542 57.727 56.100 0.141 0.000 0.968 1046 R CB -0.941 29.407 30.300 0.081 0.000 0.861 1046 R HN 0.516 nan 8.270 nan 0.000 0.440 1047 A N 0.360 123.180 122.820 -0.001 0.000 1.902 1047 A HA -0.090 4.230 4.320 0.000 0.000 0.217 1047 A C 2.372 179.947 177.584 -0.015 0.000 1.181 1047 A CA 1.535 53.567 52.037 -0.007 0.000 0.623 1047 A CB -0.511 18.467 19.000 -0.036 0.000 0.818 1047 A HN 0.201 nan 8.150 nan 0.000 0.443 1048 V N -1.148 118.695 119.914 -0.118 0.000 2.295 1048 V HA -0.249 3.871 4.120 0.000 0.000 0.246 1048 V C 2.316 178.320 176.094 -0.151 0.000 1.049 1048 V CA 2.059 64.244 62.300 -0.190 0.000 1.024 1048 V CB -1.013 30.533 31.823 -0.461 0.000 0.648 1048 V HN 0.624 nan 8.190 nan 0.000 0.447 1049 F N 0.216 120.131 119.950 -0.059 0.000 2.171 1049 F HA -0.153 4.374 4.527 0.000 0.000 0.300 1049 F C 2.310 178.090 175.800 -0.032 0.000 1.090 1049 F CA 1.334 59.298 58.000 -0.060 0.000 1.293 1049 F CB -0.116 38.853 39.000 -0.051 0.000 1.013 1049 F HN 0.180 nan 8.300 nan 0.000 0.486 1050 E N -0.151 120.149 120.200 0.168 0.000 2.463 1050 E HA -0.026 4.324 4.350 0.000 0.000 0.191 1050 E C 0.189 176.840 176.600 0.084 0.000 1.083 1050 E CA 0.022 56.483 56.400 0.102 0.000 0.872 1050 E CB -0.087 29.658 29.700 0.075 0.000 0.966 1050 E HN 0.358 nan 8.360 nan 0.000 0.491 1051 N N 0.717 119.476 118.700 0.099 0.000 2.387 1051 N HA -0.022 4.718 4.740 0.000 0.000 0.259 1051 N C -0.635 174.963 175.510 0.146 0.000 1.369 1051 N CA 0.136 53.260 53.050 0.123 0.000 0.867 1051 N CB 1.076 39.657 38.487 0.157 0.000 1.341 1051 N HN -0.012 nan 8.380 nan 0.000 0.495 1052 Q N -1.362 118.488 119.800 0.083 0.000 2.439 1052 Q HA -0.149 4.191 4.340 0.000 0.000 0.247 1052 Q C 0.470 176.406 176.000 -0.107 0.000 0.899 1052 Q CA 1.184 57.007 55.803 0.033 0.000 1.201 1052 Q CB -2.529 26.237 28.738 0.047 0.000 1.608 1052 Q HN 0.453 nan 8.270 nan 0.000 0.563 1053 G N -0.214 108.430 108.800 -0.260 0.000 2.507 1053 G HA2 0.490 4.451 3.960 0.000 0.000 0.271 1053 G HA3 0.490 4.451 3.960 0.000 0.000 0.271 1053 G C -0.633 173.941 174.900 -0.544 0.000 1.189 1053 G CA -0.003 44.577 45.100 -0.867 0.000 0.859 1053 G HN 0.049 nan 8.290 nan 0.000 0.542 1054 T N 0.763 114.974 114.554 -0.571 0.000 2.770 1054 T HA 0.308 4.658 4.350 0.000 0.000 0.283 1054 T C 0.168 174.630 174.700 -0.396 0.000 0.988 1054 T CA -0.243 61.660 62.100 -0.329 0.000 0.957 1054 T CB 1.418 70.197 68.868 -0.149 0.000 0.930 1054 T HN 0.277 nan 8.240 nan 0.000 0.443 1055 V N 4.959 124.591 119.914 -0.471 0.000 2.403 1055 V HA 0.029 4.149 4.120 0.000 0.000 0.265 1055 V C 1.555 177.470 176.094 -0.299 0.000 1.034 1055 V CA 0.024 62.031 62.300 -0.488 0.000 1.036 1055 V CB 0.528 31.995 31.823 -0.593 0.000 1.032 1055 V HN 0.911 nan 8.190 nan 0.000 0.478 1056 D N 4.811 125.043 120.400 -0.280 0.000 2.077 1056 D HA -0.051 4.590 4.640 0.000 0.000 0.196 1056 D C 0.814 177.015 176.300 -0.166 0.000 0.986 1056 D CA 1.496 55.403 54.000 -0.155 0.000 0.829 1056 D CB 0.538 41.230 40.800 -0.179 0.000 0.983 1056 D HN 0.765 nan 8.370 nan 0.000 0.453 1057 K N -2.458 117.774 120.400 -0.279 0.000 2.680 1057 K HA 0.303 4.623 4.320 0.000 0.000 0.295 1057 K C -1.625 174.756 176.600 -0.365 0.000 1.052 1057 K CA -0.833 55.310 56.287 -0.239 0.000 0.863 1057 K CB 0.225 32.694 32.500 -0.051 0.000 1.549 1057 K HN -0.109 nan 8.250 nan 0.000 0.391 1058 F N 0.868 120.821 119.950 0.004 0.000 2.444 1058 F HA 0.408 4.935 4.527 0.000 0.000 0.342 1058 F C -0.357 175.458 175.800 0.023 0.000 1.121 1058 F CA -0.954 57.050 58.000 0.007 0.000 0.997 1058 F CB 2.384 41.386 39.000 0.003 0.000 1.130 1058 F HN 0.145 nan 8.300 nan 0.000 0.454 1059 V N 4.312 124.354 119.914 0.213 0.000 2.204 1059 V HA 0.535 4.656 4.120 0.000 0.000 0.264 1059 V C 0.629 176.783 176.094 0.100 0.000 1.106 1059 V CA 0.155 62.539 62.300 0.139 0.000 0.947 1059 V CB -0.194 31.707 31.823 0.130 0.000 1.164 1059 V HN 1.139 nan 8.190 nan 0.000 0.461 1060 G N 4.024 112.873 108.800 0.081 0.000 2.523 1060 G HA2 -0.292 3.668 3.960 0.000 0.000 0.271 1060 G HA3 -0.292 3.668 3.960 0.000 0.000 0.271 1060 G C 0.610 175.464 174.900 -0.077 0.000 1.146 1060 G CA 0.354 45.455 45.100 0.001 0.000 0.961 1060 G HN 0.713 nan 8.290 nan 0.000 0.549 1061 D N 1.954 122.228 120.400 -0.211 0.000 2.336 1061 D HA 0.469 5.110 4.640 0.000 0.000 0.229 1061 D C 1.021 177.275 176.300 -0.077 0.000 1.061 1061 D CA 1.120 54.892 54.000 -0.381 0.000 0.875 1061 D CB -0.170 40.128 40.800 -0.837 0.000 0.904 1061 D HN 1.126 nan 8.370 nan 0.000 0.525 1062 A N 0.531 123.383 122.820 0.053 0.000 2.312 1062 A HA 0.641 4.961 4.320 0.000 0.000 0.328 1062 A C -0.226 177.490 177.584 0.219 0.000 1.158 1062 A CA -0.723 51.403 52.037 0.148 0.000 0.821 1062 A CB 1.012 20.099 19.000 0.146 0.000 1.170 1062 A HN 0.201 nan 8.150 nan 0.000 0.490 1063 I N 1.656 122.324 120.570 0.163 0.000 2.474 1063 I HA 0.423 4.593 4.170 0.000 0.000 0.294 1063 I C -0.227 175.826 176.117 -0.106 0.000 1.005 1063 I CA -0.215 61.088 61.300 0.005 0.000 1.113 1063 I CB 1.962 39.922 38.000 -0.066 0.000 1.289 1063 I HN 0.694 nan 8.210 nan 0.000 0.436 1064 M N 5.729 125.154 119.600 -0.291 0.000 2.134 1064 M HA 0.700 5.180 4.480 0.000 0.000 0.310 1064 M C -1.355 174.670 176.300 -0.458 0.000 0.966 1064 M CA -0.388 54.589 55.300 -0.537 0.000 0.922 1064 M CB 1.471 33.764 32.600 -0.512 0.000 1.537 1064 M HN 0.737 nan 8.290 nan 0.000 0.424 1065 A N 5.878 128.453 122.820 -0.408 0.000 2.365 1065 A HA 0.871 5.191 4.320 0.000 0.000 0.318 1065 A C -1.559 175.894 177.584 -0.218 0.000 1.091 1065 A CA -0.733 51.117 52.037 -0.313 0.000 0.763 1065 A CB 1.316 20.187 19.000 -0.216 0.000 1.248 1065 A HN 0.897 nan 8.150 nan 0.000 0.442 1066 L N 1.415 122.464 121.223 -0.289 0.000 2.346 1066 L HA 0.543 4.883 4.340 0.000 0.000 0.276 1066 L C -1.513 175.162 176.870 -0.325 0.000 1.006 1066 L CA -0.622 54.123 54.840 -0.157 0.000 0.817 1066 L CB 1.681 43.681 42.059 -0.097 0.000 1.272 1066 L HN 0.714 nan 8.230 nan 0.000 0.421 1067 Y N 0.442 120.696 120.300 -0.077 0.000 2.331 1067 Y HA 0.561 5.112 4.550 0.000 0.000 0.334 1067 Y C 0.840 176.711 175.900 -0.047 0.000 0.960 1067 Y CA -0.538 57.525 58.100 -0.061 0.000 1.130 1067 Y CB 2.045 40.459 38.460 -0.077 0.000 1.164 1067 Y HN 0.770 nan 8.280 nan 0.000 0.458 1068 G N 1.428 110.261 108.800 0.055 0.000 2.154 1068 G HA2 0.210 4.170 3.960 0.000 0.000 0.186 1068 G HA3 0.210 4.170 3.960 0.000 0.000 0.186 1068 G C -0.367 174.560 174.900 0.044 0.000 1.000 1068 G CA -0.218 44.905 45.100 0.039 0.000 0.664 1068 G HN 1.263 nan 8.290 nan 0.000 0.513 1069 A N -0.472 122.379 122.820 0.052 0.000 2.565 1069 A HA 0.853 5.173 4.320 0.000 0.000 0.298 1069 A C -1.513 176.160 177.584 0.148 0.000 1.062 1069 A CA -0.098 52.023 52.037 0.141 0.000 0.723 1069 A CB 1.257 20.373 19.000 0.194 0.000 1.282 1069 A HN 0.094 nan 8.150 nan 0.000 0.400 1070 P HA -0.032 nan 4.420 nan 0.000 0.217 1070 P C 0.093 177.406 177.300 0.021 0.000 1.151 1070 P CA 0.998 64.133 63.100 0.059 0.000 0.828 1070 P CB 0.153 31.676 31.700 -0.295 0.000 0.788 1071 E N 1.262 121.449 120.200 -0.021 0.000 2.373 1071 E HA 0.080 4.430 4.350 0.000 0.000 0.267 1071 E C 0.223 176.826 176.600 0.005 0.000 1.032 1071 E CA -0.089 56.302 56.400 -0.015 0.000 0.889 1071 E CB 0.411 30.094 29.700 -0.029 0.000 0.984 1071 E HN 0.119 nan 8.360 nan 0.000 0.425 1072 E N 1.476 121.679 120.200 0.005 0.000 2.418 1072 E HA 0.189 4.540 4.350 0.000 0.000 0.261 1072 E C -0.485 176.120 176.600 0.008 0.000 1.070 1072 E CA 0.292 56.697 56.400 0.009 0.000 0.931 1072 E CB 0.505 30.208 29.700 0.006 0.000 0.954 1072 E HN 0.402 nan 8.360 nan 0.000 0.439 1073 M N 2.224 121.829 119.600 0.008 0.000 2.426 1073 M HA 0.229 4.710 4.480 0.000 0.000 0.289 1073 M C -1.059 175.234 176.300 -0.011 0.000 1.168 1073 M CA -0.521 54.783 55.300 0.007 0.000 0.933 1073 M CB 1.637 34.253 32.600 0.026 0.000 1.750 1073 M HN 0.621 nan 8.290 nan 0.000 0.494 1074 S N 3.341 119.030 115.700 -0.019 0.000 2.593 1074 S HA 0.426 4.896 4.470 0.000 0.000 0.269 1074 S C -2.329 172.211 174.600 -0.101 0.000 1.334 1074 S CA -0.709 57.468 58.200 -0.038 0.000 1.015 1074 S CB 0.785 63.974 63.200 -0.019 0.000 0.912 1074 S HN 0.604 nan 8.310 nan 0.000 0.541 1075 P HA -0.098 nan 4.420 nan 0.000 0.218 1075 P C 1.635 178.556 177.300 -0.632 0.000 1.148 1075 P CA 1.591 64.483 63.100 -0.347 0.000 0.822 1075 P CB -0.092 31.452 31.700 -0.260 0.000 0.784 1076 S N -1.522 113.961 115.700 -0.361 0.000 2.406 1076 S HA -0.037 4.433 4.470 0.000 0.000 0.224 1076 S C 1.950 176.465 174.600 -0.142 0.000 1.030 1076 S CA 0.608 58.668 58.200 -0.233 0.000 0.958 1076 S CB -0.893 62.363 63.200 0.094 0.000 0.811 1076 S HN -0.025 nan 8.310 nan 0.000 0.489 1077 E N 1.686 121.829 120.200 -0.096 0.000 2.150 1077 E HA -0.074 4.277 4.350 0.000 0.000 0.193 1077 E C 2.265 178.822 176.600 -0.071 0.000 0.985 1077 E CA 0.907 57.276 56.400 -0.052 0.000 0.814 1077 E CB -0.317 29.373 29.700 -0.016 0.000 0.752 1077 E HN 0.705 nan 8.360 nan 0.000 0.466 1078 Q N 0.018 119.752 119.800 -0.110 0.000 2.030 1078 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 1078 Q C 2.374 178.240 176.000 -0.224 0.000 0.986 1078 Q CA 1.659 57.400 55.803 -0.105 0.000 0.843 1078 Q CB -0.128 28.543 28.738 -0.112 0.000 0.904 1078 Q HN 0.112 nan 8.270 nan 0.000 0.420 1079 V N 1.077 120.845 119.914 -0.243 0.000 2.255 1079 V HA -0.323 3.797 4.120 0.000 0.000 0.247 1079 V C 2.407 178.402 176.094 -0.164 0.000 1.051 1079 V CA 2.220 64.399 62.300 -0.202 0.000 1.018 1079 V CB -0.722 31.017 31.823 -0.141 0.000 0.641 1079 V HN 0.376 nan 8.190 nan 0.000 0.445 1080 R N -0.280 120.154 120.500 -0.109 0.000 2.083 1080 R HA -0.190 4.150 4.340 0.000 0.000 0.237 1080 R C 2.553 178.797 176.300 -0.093 0.000 1.137 1080 R CA 1.610 57.669 56.100 -0.068 0.000 0.951 1080 R CB -0.196 30.088 30.300 -0.026 0.000 0.851 1080 R HN 0.341 nan 8.270 nan 0.000 0.434 1081 R N 0.126 120.559 120.500 -0.112 0.000 2.075 1081 R HA -0.032 4.308 4.340 0.000 0.000 0.232 1081 R C 2.229 178.365 176.300 -0.274 0.000 1.126 1081 R CA 1.372 57.425 56.100 -0.079 0.000 0.963 1081 R CB -0.836 29.516 30.300 0.086 0.000 0.858 1081 R HN 0.341 nan 8.270 nan 0.000 0.435 1082 A N 1.121 123.521 122.820 -0.701 0.000 1.908 1082 A HA -0.122 4.198 4.320 0.000 0.000 0.218 1082 A C 2.310 179.680 177.584 -0.358 0.000 1.181 1082 A CA 1.224 52.685 52.037 -0.960 0.000 0.627 1082 A CB -0.488 17.900 19.000 -1.020 0.000 0.818 1082 A HN 0.196 nan 8.150 nan 0.000 0.445 1083 I N -0.609 119.831 120.570 -0.218 0.000 2.286 1083 I HA -0.224 3.946 4.170 0.000 0.000 0.245 1083 I C 2.967 179.057 176.117 -0.045 0.000 1.104 1083 I CA 0.909 62.155 61.300 -0.090 0.000 1.397 1083 I CB -0.319 37.651 38.000 -0.051 0.000 1.072 1083 I HN 0.370 nan 8.210 nan 0.000 0.417 1084 A N 0.323 123.114 122.820 -0.048 0.000 1.940 1084 A HA -0.215 4.106 4.320 0.000 0.000 0.219 1084 A C 2.339 179.928 177.584 0.009 0.000 1.176 1084 A CA 2.447 54.480 52.037 -0.008 0.000 0.631 1084 A CB -1.033 17.966 19.000 -0.002 0.000 0.814 1084 A HN 0.378 nan 8.150 nan 0.000 0.446 1085 T N 0.206 114.758 114.554 -0.005 0.000 2.708 1085 T HA -0.009 4.341 4.350 0.000 0.000 0.266 1085 T C 2.230 176.948 174.700 0.030 0.000 1.037 1085 T CA 1.561 63.676 62.100 0.025 0.000 1.146 1085 T CB -0.443 68.465 68.868 0.066 0.000 0.865 1085 T HN 0.606 nan 8.240 nan 0.000 0.435 1086 A N 1.543 124.382 122.820 0.031 0.000 1.972 1086 A HA -0.099 4.222 4.320 0.000 0.000 0.219 1086 A C 2.353 180.037 177.584 0.167 0.000 1.169 1086 A CA 1.378 53.480 52.037 0.108 0.000 0.635 1086 A CB -0.430 18.634 19.000 0.108 0.000 0.810 1086 A HN 0.405 nan 8.150 nan 0.000 0.446 1087 R N -0.804 119.755 120.500 0.098 0.000 2.153 1087 R HA -0.035 4.305 4.340 0.000 0.000 0.218 1087 R C 2.323 178.678 176.300 0.093 0.000 1.072 1087 R CA 1.277 57.431 56.100 0.091 0.000 0.990 1087 R CB -0.170 30.161 30.300 0.052 0.000 0.889 1087 R HN 0.674 nan 8.270 nan 0.000 0.452 1088 Q N -0.075 119.771 119.800 0.077 0.000 2.187 1088 Q HA -0.033 4.307 4.340 0.000 0.000 0.199 1088 Q C 2.062 178.113 176.000 0.086 0.000 0.957 1088 Q CA 1.096 56.936 55.803 0.063 0.000 0.857 1088 Q CB 0.066 28.828 28.738 0.040 0.000 0.929 1088 Q HN 0.340 nan 8.270 nan 0.000 0.453 1089 M N 0.395 120.063 119.600 0.113 0.000 2.080 1089 M HA -0.207 4.273 4.480 0.000 0.000 0.260 1089 M C 2.137 178.635 176.300 0.331 0.000 1.068 1089 M CA 1.523 56.907 55.300 0.141 0.000 1.109 1089 M CB -0.386 32.229 32.600 0.026 0.000 1.342 1089 M HN 0.228 nan 8.290 nan 0.000 0.405 1090 L N -0.417 121.034 121.223 0.379 0.000 2.083 1090 L HA -0.188 4.152 4.340 0.000 0.000 0.209 1090 L C 2.397 179.348 176.870 0.134 0.000 1.083 1090 L CA 0.890 55.870 54.840 0.233 0.000 0.752 1090 L CB -0.620 41.490 42.059 0.085 0.000 0.899 1090 L HN 0.165 nan 8.230 nan 0.000 0.433 1091 V N -0.255 119.719 119.914 0.101 0.000 2.515 1091 V HA -0.217 3.904 4.120 0.000 0.000 0.250 1091 V C 2.619 178.742 176.094 0.048 0.000 1.058 1091 V CA 1.656 63.990 62.300 0.058 0.000 1.064 1091 V CB -0.817 31.032 31.823 0.042 0.000 0.675 1091 V HN 0.466 nan 8.190 nan 0.000 0.461 1092 A N -0.213 122.644 122.820 0.062 0.000 1.970 1092 A HA -0.055 4.265 4.320 0.000 0.000 0.216 1092 A C 2.090 179.693 177.584 0.032 0.000 1.170 1092 A CA 1.411 53.464 52.037 0.027 0.000 0.645 1092 A CB -0.372 18.634 19.000 0.011 0.000 0.816 1092 A HN 0.447 nan 8.150 nan 0.000 0.447 1093 L N 0.118 121.420 121.223 0.133 0.000 2.109 1093 L HA -0.058 4.282 4.340 0.000 0.000 0.207 1093 L C 2.125 179.051 176.870 0.093 0.000 1.086 1093 L CA 2.438 57.400 54.840 0.202 0.000 0.760 1093 L CB -0.495 41.813 42.059 0.414 0.000 0.910 1093 L HN 0.566 nan 8.230 nan 0.000 0.437 1094 E N -0.438 119.802 120.200 0.066 0.000 2.110 1094 E HA -0.295 4.056 4.350 0.000 0.000 0.193 1094 E C 2.179 178.764 176.600 -0.025 0.000 0.988 1094 E CA 1.300 57.718 56.400 0.030 0.000 0.804 1094 E CB -0.066 29.649 29.700 0.025 0.000 0.745 1094 E HN 0.526 nan 8.360 nan 0.000 0.458 1095 K N 0.441 120.807 120.400 -0.058 0.000 2.062 1095 K HA -0.119 4.201 4.320 0.000 0.000 0.205 1095 K C 2.228 178.688 176.600 -0.234 0.000 1.051 1095 K CA 0.864 57.087 56.287 -0.108 0.000 0.941 1095 K CB -0.067 32.379 32.500 -0.091 0.000 0.719 1095 K HN 0.164 nan 8.250 nan 0.000 0.440 1096 L N 1.373 122.376 121.223 -0.367 0.000 2.083 1096 L HA -0.189 4.151 4.340 0.000 0.000 0.209 1096 L C 2.198 178.506 176.870 -0.937 0.000 1.083 1096 L CA 1.011 55.306 54.840 -0.908 0.000 0.752 1096 L CB -0.588 40.769 42.059 -1.170 0.000 0.899 1096 L HN 0.244 nan 8.230 nan 0.000 0.433 1097 N N -0.267 118.256 118.700 -0.295 0.000 2.289 1097 N HA -0.200 4.540 4.740 0.000 0.000 0.184 1097 N C 1.886 177.426 175.510 0.049 0.000 1.016 1097 N CA 1.103 54.218 53.050 0.109 0.000 0.872 1097 N CB -0.024 38.568 38.487 0.175 0.000 0.973 1097 N HN 0.502 nan 8.380 nan 0.000 0.433 1098 Q N -0.043 119.722 119.800 -0.058 0.000 2.049 1098 Q HA -0.017 4.324 4.340 0.000 0.000 0.198 1098 Q C 2.085 178.061 176.000 -0.040 0.000 0.971 1098 Q CA 1.252 57.038 55.803 -0.029 0.000 0.833 1098 Q CB -0.198 28.513 28.738 -0.045 0.000 0.896 1098 Q HN 0.338 nan 8.270 nan 0.000 0.434 1099 G N 0.221 108.931 108.800 -0.151 0.000 2.459 1099 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 1099 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 1099 G C 0.763 175.669 174.900 0.011 0.000 1.183 1099 G CA 0.637 45.656 45.100 -0.135 0.000 0.776 1099 G HN 0.386 nan 8.290 nan 0.000 0.552 1100 W N 0.720 122.047 121.300 0.045 0.000 2.538 1100 W HA 0.039 4.700 4.660 0.001 0.000 0.254 1100 W C 2.454 178.991 176.519 0.031 0.000 1.249 1100 W CA 0.838 58.208 57.345 0.041 0.000 1.253 1100 W CB -0.640 28.851 29.460 0.052 0.000 1.130 1100 W HN 0.334 nan 8.180 nan 0.000 0.618 1101 Q N 0.901 120.829 119.800 0.214 0.000 2.049 1101 Q HA -0.140 4.200 4.340 0.000 0.000 0.198 1101 Q C 2.016 178.074 176.000 0.096 0.000 0.971 1101 Q CA 1.682 57.566 55.803 0.135 0.000 0.833 1101 Q CB -0.359 28.434 28.738 0.091 0.000 0.896 1101 Q HN 0.055 nan 8.270 nan 0.000 0.434 1102 E N 0.220 120.467 120.200 0.078 0.000 2.028 1102 E HA -0.124 4.226 4.350 0.000 0.000 0.191 1102 E C 2.032 178.674 176.600 0.070 0.000 0.988 1102 E CA 0.845 57.280 56.400 0.058 0.000 0.799 1102 E CB -0.251 29.473 29.700 0.040 0.000 0.755 1102 E HN 0.348 nan 8.360 nan 0.000 0.447 1103 R N -0.368 120.190 120.500 0.097 0.000 2.261 1103 R HA -0.159 4.181 4.340 0.000 0.000 0.236 1103 R C 1.366 177.718 176.300 0.088 0.000 1.141 1103 R CA 0.873 57.035 56.100 0.104 0.000 1.001 1103 R CB -0.286 30.111 30.300 0.162 0.000 0.866 1103 R HN 0.379 nan 8.270 nan 0.000 0.468 1104 G N 0.146 108.999 108.800 0.089 0.000 2.148 1104 G HA2 -0.282 3.678 3.960 0.000 0.000 0.254 1104 G HA3 -0.282 3.678 3.960 0.000 0.000 0.254 1104 G C 0.671 175.604 174.900 0.054 0.000 0.981 1104 G CA 0.255 45.393 45.100 0.063 0.000 0.670 1104 G HN 0.312 nan 8.290 nan 0.000 0.528 1105 L N -0.673 120.599 121.223 0.081 0.000 2.141 1105 L HA 0.171 4.512 4.340 0.000 0.000 0.209 1105 L C 1.952 178.815 176.870 -0.011 0.000 1.094 1105 L CA 1.946 56.799 54.840 0.022 0.000 0.763 1105 L CB -0.293 41.773 42.059 0.013 0.000 0.908 1105 L HN 0.604 nan 8.230 nan 0.000 0.437 1106 V N -6.226 113.721 119.914 0.056 0.000 3.554 1106 V HA 0.750 4.870 4.120 0.000 0.000 0.309 1106 V C 1.142 177.277 176.094 0.069 0.000 1.435 1106 V CA -0.149 62.176 62.300 0.042 0.000 0.978 1106 V CB 0.386 32.251 31.823 0.070 0.000 1.144 1106 V HN 0.175 nan 8.190 nan 0.000 0.479 1107 G N 0.381 109.225 108.800 0.073 0.000 3.469 1107 G HA2 -0.379 3.581 3.960 0.000 0.000 0.225 1107 G HA3 -0.379 3.581 3.960 0.000 0.000 0.225 1107 G C 0.772 175.699 174.900 0.044 0.000 1.403 1107 G CA 1.514 46.654 45.100 0.066 0.000 1.265 1107 G HN 1.004 nan 8.290 nan 0.000 0.625 1112 P HA 0.374 nan 4.420 nan 0.000 0.274 1112 P C -2.500 174.816 177.300 0.027 0.000 1.231 1112 P CA -1.167 61.939 63.100 0.010 0.000 0.790 1112 P CB 0.422 32.126 31.700 0.006 0.000 0.951 1113 P HA -0.048 nan 4.420 nan 0.000 0.266 1113 P C -0.013 177.355 177.300 0.114 0.000 1.193 1113 P CA 0.140 63.308 63.100 0.113 0.000 0.770 1113 P CB 0.285 32.057 31.700 0.120 0.000 0.836 1114 V N 4.799 124.819 119.914 0.176 0.000 2.617 1114 V HA 0.003 4.123 4.120 0.000 0.000 0.304 1114 V C 1.257 177.462 176.094 0.184 0.000 1.040 1114 V CA 0.673 63.070 62.300 0.161 0.000 1.149 1114 V CB -0.733 31.223 31.823 0.221 0.000 0.914 1114 V HN 0.568 nan 8.190 nan 0.000 0.487 1115 R N 4.190 124.766 120.500 0.127 0.000 2.771 1115 R HA 0.745 5.085 4.340 0.000 0.000 0.274 1115 R C -1.200 175.193 176.300 0.156 0.000 0.987 1115 R CA -0.622 55.526 56.100 0.080 0.000 0.908 1115 R CB 2.457 32.764 30.300 0.012 0.000 1.213 1115 R HN 0.652 nan 8.270 nan 0.000 0.468 1116 F N -1.423 118.596 119.950 0.115 0.000 2.613 1116 F HA 0.670 5.197 4.527 0.000 0.000 0.314 1116 F C -0.887 174.974 175.800 0.101 0.000 1.075 1116 F CA -1.379 56.691 58.000 0.117 0.000 0.945 1116 F CB 1.421 40.548 39.000 0.212 0.000 1.310 1116 F HN 0.205 nan 8.300 nan 0.000 0.467 1117 R N 1.048 121.816 120.500 0.448 0.000 2.664 1117 R HA 0.715 5.055 4.340 0.000 0.000 0.286 1117 R C -1.608 174.952 176.300 0.433 0.000 0.967 1117 R CA -0.866 55.415 56.100 0.302 0.000 0.933 1117 R CB 1.852 32.252 30.300 0.167 0.000 1.146 1117 R HN 0.926 nan 8.270 nan 0.000 0.468 1118 C N 1.099 120.596 119.300 0.329 0.000 2.547 1118 C HA 0.825 5.285 4.460 0.000 0.000 0.313 1118 C C -0.130 174.974 174.990 0.190 0.000 1.191 1118 C CA -0.221 58.970 59.018 0.289 0.000 1.474 1118 C CB 1.110 29.057 27.740 0.346 0.000 2.081 1118 C HN 0.967 nan 8.230 nan 0.000 0.476 1119 G N 5.081 113.997 108.800 0.192 0.000 2.617 1119 G HA2 0.773 4.734 3.960 0.000 0.000 0.306 1119 G HA3 0.773 4.734 3.960 0.000 0.000 0.306 1119 G C -1.504 173.500 174.900 0.173 0.000 1.360 1119 G CA -0.371 44.830 45.100 0.168 0.000 0.983 1119 G HN 0.827 nan 8.290 nan 0.000 0.496 1120 I N 1.396 122.046 120.570 0.134 0.000 2.534 1120 I HA 0.365 4.535 4.170 0.000 0.000 0.288 1120 I C -0.999 175.218 176.117 0.165 0.000 1.077 1120 I CA -0.863 60.504 61.300 0.112 0.000 1.051 1120 I CB 2.683 40.700 38.000 0.027 0.000 1.234 1120 I HN 0.616 nan 8.210 nan 0.000 0.425 1121 H N 4.830 123.927 119.070 0.045 0.000 2.821 1121 H HA 0.532 5.088 4.556 0.000 0.000 0.373 1121 H C -1.483 173.857 175.328 0.021 0.000 1.165 1121 H CA -0.537 55.535 56.048 0.040 0.000 1.154 1121 H CB 2.180 31.974 29.762 0.055 0.000 1.765 1121 H HN 0.605 nan 8.280 nan 0.000 0.549 1122 Q N 3.065 122.520 119.800 -0.575 0.000 2.353 1122 Q HA 0.647 4.987 4.340 0.000 0.000 0.268 1122 Q C -1.217 174.398 176.000 -0.640 0.000 1.045 1122 Q CA -0.507 55.032 55.803 -0.439 0.000 0.811 1122 Q CB 1.746 30.344 28.738 -0.232 0.000 1.305 1122 Q HN 1.024 nan 8.270 nan 0.000 0.447 1123 G N 2.391 110.987 108.800 -0.340 0.000 2.325 1123 G HA2 0.219 4.179 3.960 0.000 0.000 0.297 1123 G HA3 0.219 4.179 3.960 0.000 0.000 0.297 1123 G C -1.105 173.750 174.900 -0.075 0.000 1.448 1123 G CA -1.006 43.976 45.100 -0.197 0.000 0.838 1123 G HN 0.480 nan 8.290 nan 0.000 0.579 1124 M N 0.249 119.836 119.600 -0.022 0.000 2.252 1124 M HA 0.530 5.011 4.480 0.000 0.000 0.321 1124 M C 0.614 176.920 176.300 0.009 0.000 1.070 1124 M CA 0.574 55.874 55.300 -0.001 0.000 1.143 1124 M CB 0.346 32.955 32.600 0.014 0.000 1.498 1124 M HN 1.785 nan 8.290 nan 0.000 0.445 1125 A N 1.882 124.707 122.820 0.009 0.000 2.583 1125 A HA 0.513 4.833 4.320 0.000 0.000 0.298 1125 A C -1.179 176.417 177.584 0.019 0.000 1.055 1125 A CA -0.836 51.206 52.037 0.009 0.000 0.714 1125 A CB 0.740 19.738 19.000 -0.004 0.000 1.277 1125 A HN 0.463 nan 8.150 nan 0.000 0.406 1126 V N 2.328 122.267 119.914 0.041 0.000 2.421 1126 V HA 0.351 4.471 4.120 0.000 0.000 0.271 1126 V C 0.267 176.443 176.094 0.135 0.000 1.031 1126 V CA -0.043 62.323 62.300 0.111 0.000 1.032 1126 V CB 0.508 32.457 31.823 0.209 0.000 1.009 1126 V HN 0.631 nan 8.190 nan 0.000 0.477 1127 V N 4.518 124.470 119.914 0.064 0.000 2.667 1127 V HA 1.046 5.166 4.120 0.000 0.000 0.308 1127 V C 0.657 176.701 176.094 -0.084 0.000 1.048 1127 V CA 0.483 62.748 62.300 -0.058 0.000 0.928 1127 V CB 1.316 33.069 31.823 -0.118 0.000 1.004 1127 V HN 1.164 nan 8.190 nan 0.000 0.444 1128 G N 2.408 111.019 108.800 -0.315 0.000 2.339 1128 G HA2 0.156 4.116 3.960 0.000 0.000 0.275 1128 G HA3 0.156 4.116 3.960 0.000 0.000 0.275 1128 G C -1.806 173.011 174.900 -0.139 0.000 1.323 1128 G CA -1.029 43.970 45.100 -0.169 0.000 0.927 1128 G HN 0.600 nan 8.290 nan 0.000 0.486 1129 L N 0.762 121.915 121.223 -0.117 0.000 2.257 1129 L HA 0.622 4.963 4.340 0.000 0.000 0.290 1129 L C -0.813 175.897 176.870 -0.266 0.000 1.044 1129 L CA -0.448 54.371 54.840 -0.035 0.000 0.810 1129 L CB 0.624 42.702 42.059 0.032 0.000 1.193 1129 L HN 0.343 nan 8.230 nan 0.000 0.425 1130 F N 1.975 121.926 119.950 0.002 0.000 2.469 1130 F HA 0.837 5.364 4.527 0.000 0.000 0.332 1130 F C 0.827 176.632 175.800 0.008 0.000 1.103 1130 F CA -0.247 57.750 58.000 -0.005 0.000 0.979 1130 F CB 2.023 41.008 39.000 -0.026 0.000 1.137 1130 F HN 0.558 nan 8.300 nan 0.000 0.463 1131 G N 0.927 109.828 108.800 0.169 0.000 2.291 1131 G HA2 0.255 4.215 3.960 0.000 0.000 0.249 1131 G HA3 0.255 4.215 3.960 0.000 0.000 0.249 1131 G C -1.329 173.608 174.900 0.062 0.000 1.340 1131 G CA -0.757 44.407 45.100 0.106 0.000 1.017 1131 G HN 0.651 nan 8.290 nan 0.000 0.470 1132 S N -0.949 114.780 115.700 0.048 0.000 2.768 1132 S HA 0.501 4.971 4.470 0.000 0.000 0.300 1132 S C 1.092 175.706 174.600 0.024 0.000 1.122 1132 S CA -0.315 57.904 58.200 0.032 0.000 0.995 1132 S CB 1.713 64.931 63.200 0.030 0.000 1.195 1132 S HN 0.652 nan 8.310 nan 0.000 0.547 1133 Q N 0.066 119.876 119.800 0.017 0.000 2.311 1133 Q HA -0.064 4.276 4.340 0.000 0.000 0.203 1133 Q C 1.120 177.130 176.000 0.016 0.000 0.954 1133 Q CA 1.049 56.860 55.803 0.013 0.000 0.885 1133 Q CB -0.045 28.698 28.738 0.009 0.000 0.963 1133 Q HN 0.531 nan 8.270 nan 0.000 0.471 1134 E N 0.259 120.470 120.200 0.019 0.000 2.060 1134 E HA -0.018 4.332 4.350 0.000 0.000 0.189 1134 E C 0.316 176.931 176.600 0.025 0.000 0.974 1134 E CA 0.697 57.109 56.400 0.020 0.000 0.808 1134 E CB 0.298 30.009 29.700 0.019 0.000 0.768 1134 E HN -0.110 nan 8.360 nan 0.000 0.453 1135 R N 0.341 120.859 120.500 0.031 0.000 2.514 1135 R HA 0.496 4.836 4.340 0.000 0.000 0.296 1135 R C -1.725 174.605 176.300 0.049 0.000 1.012 1135 R CA -0.489 55.634 56.100 0.039 0.000 0.897 1135 R CB 1.311 31.634 30.300 0.038 0.000 1.184 1135 R HN 0.076 nan 8.270 nan 0.000 0.440 1136 S N 2.203 117.937 115.700 0.057 0.000 2.535 1136 S HA 0.649 5.119 4.470 0.000 0.000 0.272 1136 S C -1.541 173.116 174.600 0.094 0.000 1.149 1136 S CA -1.029 57.217 58.200 0.077 0.000 0.888 1136 S CB 1.959 65.195 63.200 0.061 0.000 1.110 1136 S HN 0.482 nan 8.310 nan 0.000 0.463 1137 D N 0.751 121.228 120.400 0.128 0.000 2.601 1137 D HA 0.415 5.055 4.640 0.000 0.000 0.230 1137 D C -1.354 175.077 176.300 0.219 0.000 1.106 1137 D CA -0.398 53.693 54.000 0.152 0.000 0.873 1137 D CB 1.872 42.744 40.800 0.120 0.000 1.515 1137 D HN 0.490 nan 8.370 nan 0.000 0.468 1138 F N 1.410 121.400 119.950 0.066 0.000 2.456 1138 F HA 0.377 4.904 4.527 0.000 0.000 0.358 1138 F C 0.457 176.307 175.800 0.084 0.000 1.095 1138 F CA 0.815 58.860 58.000 0.075 0.000 1.216 1138 F CB 0.880 39.894 39.000 0.024 0.000 1.125 1138 F HN 0.166 nan 8.300 nan 0.000 0.549 1139 T N 3.451 117.762 114.554 -0.404 0.000 2.654 1139 T HA 0.672 5.022 4.350 0.000 0.000 0.303 1139 T C -1.854 172.650 174.700 -0.326 0.000 1.656 1139 T CA -0.202 61.720 62.100 -0.296 0.000 0.971 1139 T CB 0.424 69.225 68.868 -0.112 0.000 1.811 1139 T HN 0.922 nan 8.240 nan 0.000 0.483 1140 A N 1.183 123.862 122.820 -0.235 0.000 2.355 1140 A HA 0.913 5.233 4.320 0.000 0.000 0.324 1140 A C -1.049 176.410 177.584 -0.209 0.000 1.117 1140 A CA -0.638 51.291 52.037 -0.179 0.000 0.785 1140 A CB 0.682 19.607 19.000 -0.126 0.000 1.254 1140 A HN 0.753 nan 8.150 nan 0.000 0.453 1141 I N 0.715 121.165 120.570 -0.200 0.000 2.619 1141 I HA 0.692 4.862 4.170 0.000 0.000 0.292 1141 I C 0.344 176.399 176.117 -0.105 0.000 1.100 1141 I CA -0.004 61.154 61.300 -0.236 0.000 1.043 1141 I CB 2.546 40.241 38.000 -0.509 0.000 1.239 1141 I HN 1.193 nan 8.210 nan 0.000 0.420 1142 G N 5.310 114.065 108.800 -0.074 0.000 2.353 1142 G HA2 0.010 3.970 3.960 0.000 0.000 0.424 1142 G HA3 0.010 3.970 3.960 0.000 0.000 0.424 1142 G C -2.842 172.058 174.900 -0.000 0.000 1.320 1142 G CA -0.843 44.241 45.100 -0.027 0.000 0.995 1142 G HN 0.370 nan 8.290 nan 0.000 0.580 1143 P HA -0.061 nan 4.420 nan 0.000 0.217 1143 P C 2.090 179.424 177.300 0.056 0.000 1.151 1143 P CA 2.108 65.219 63.100 0.019 0.000 0.849 1143 P CB 0.078 31.790 31.700 0.021 0.000 0.787 1144 S N -0.885 114.880 115.700 0.108 0.000 2.368 1144 S HA -0.110 4.360 4.470 0.000 0.000 0.225 1144 S C 1.985 176.725 174.600 0.233 0.000 1.030 1144 S CA 1.220 59.563 58.200 0.240 0.000 0.999 1144 S CB -1.107 62.193 63.200 0.166 0.000 0.844 1144 S HN -0.012 nan 8.310 nan 0.000 0.459 1145 V N 2.618 122.616 119.914 0.139 0.000 2.427 1145 V HA -0.191 3.929 4.120 0.000 0.000 0.248 1145 V C 2.209 178.409 176.094 0.177 0.000 1.051 1145 V CA 1.761 64.172 62.300 0.185 0.000 1.048 1145 V CB -0.850 31.048 31.823 0.126 0.000 0.666 1145 V HN 0.598 nan 8.190 nan 0.000 0.456 1146 N N 0.163 118.898 118.700 0.058 0.000 2.084 1146 N HA -0.165 4.575 4.740 0.000 0.000 0.190 1146 N C 1.959 177.438 175.510 -0.051 0.000 1.030 1146 N CA 1.441 54.475 53.050 -0.027 0.000 0.849 1146 N CB -0.108 38.350 38.487 -0.048 0.000 1.012 1146 N HN 0.434 nan 8.380 nan 0.000 0.423 1147 I N 1.198 121.737 120.570 -0.052 0.000 2.194 1147 I HA -0.297 3.873 4.170 0.000 0.000 0.246 1147 I C 2.542 178.617 176.117 -0.070 0.000 1.093 1147 I CA 1.329 62.540 61.300 -0.149 0.000 1.355 1147 I CB -0.438 37.311 38.000 -0.418 0.000 1.046 1147 I HN 0.261 nan 8.210 nan 0.000 0.413 1148 A N 0.635 123.510 122.820 0.092 0.000 1.873 1148 A HA -0.098 4.222 4.320 0.000 0.000 0.215 1148 A C 2.577 180.250 177.584 0.148 0.000 1.186 1148 A CA 1.661 53.835 52.037 0.228 0.000 0.616 1148 A CB -0.856 18.393 19.000 0.415 0.000 0.823 1148 A HN 0.423 nan 8.150 nan 0.000 0.442 1149 A N -0.433 122.328 122.820 -0.098 0.000 1.908 1149 A HA -0.190 4.130 4.320 0.000 0.000 0.218 1149 A C 2.203 179.590 177.584 -0.329 0.000 1.181 1149 A CA 1.677 53.282 52.037 -0.720 0.000 0.627 1149 A CB -0.428 18.054 19.000 -0.865 0.000 0.818 1149 A HN 0.380 nan 8.150 nan 0.000 0.445 1150 R N -0.643 119.746 120.500 -0.186 0.000 2.119 1150 R HA 0.117 4.457 4.340 0.000 0.000 0.222 1150 R C 2.042 178.294 176.300 -0.079 0.000 1.088 1150 R CA 0.768 56.791 56.100 -0.128 0.000 0.984 1150 R CB -0.953 29.278 30.300 -0.115 0.000 0.884 1150 R HN 0.590 nan 8.270 nan 0.000 0.447 1151 L N 1.127 122.320 121.223 -0.050 0.000 2.083 1151 L HA -0.181 4.159 4.340 0.000 0.000 0.209 1151 L C 2.856 179.736 176.870 0.017 0.000 1.083 1151 L CA 1.267 56.099 54.840 -0.012 0.000 0.752 1151 L CB -0.457 41.612 42.059 0.017 0.000 0.899 1151 L HN 0.192 nan 8.230 nan 0.000 0.433 1152 Q N 0.878 120.697 119.800 0.032 0.000 2.030 1152 Q HA -0.312 4.029 4.340 0.000 0.000 0.204 1152 Q C 1.958 177.976 176.000 0.030 0.000 0.986 1152 Q CA 2.210 58.053 55.803 0.066 0.000 0.843 1152 Q CB -0.217 28.574 28.738 0.089 0.000 0.904 1152 Q HN 0.548 nan 8.270 nan 0.000 0.420 1153 E N -0.595 119.592 120.200 -0.023 0.000 2.130 1153 E HA -0.186 4.165 4.350 0.000 0.000 0.196 1153 E C 1.549 178.141 176.600 -0.013 0.000 0.998 1153 E CA 1.304 57.687 56.400 -0.029 0.000 0.806 1153 E CB -0.080 29.578 29.700 -0.069 0.000 0.738 1153 E HN 0.472 nan 8.360 nan 0.000 0.459 1154 A N -0.085 122.726 122.820 -0.014 0.000 2.147 1154 A HA 0.066 4.387 4.320 0.000 0.000 0.211 1154 A C 1.308 178.895 177.584 0.004 0.000 1.160 1154 A CA 0.321 52.351 52.037 -0.011 0.000 0.781 1154 A CB 0.164 19.149 19.000 -0.024 0.000 0.842 1154 A HN 0.187 nan 8.150 nan 0.000 0.475 1155 T N 0.812 115.377 114.554 0.018 0.000 2.899 1155 T HA 0.497 4.847 4.350 0.000 0.000 0.295 1155 T C 0.493 175.207 174.700 0.023 0.000 1.033 1155 T CA 0.127 62.242 62.100 0.025 0.000 1.084 1155 T CB 0.499 69.393 68.868 0.043 0.000 0.979 1155 T HN 0.554 nan 8.240 nan 0.000 0.532 1156 A N 6.049 128.878 122.820 0.015 0.000 2.483 1156 A HA 0.438 4.758 4.320 0.000 0.000 0.238 1156 A C -2.078 175.507 177.584 0.000 0.000 1.070 1156 A CA -1.193 50.848 52.037 0.006 0.000 0.770 1156 A CB -0.313 18.688 19.000 0.001 0.000 1.008 1156 A HN 0.702 nan 8.150 nan 0.000 0.497 1157 P HA -0.025 nan 4.420 nan 0.000 0.264 1157 P C -0.123 177.133 177.300 -0.074 0.000 1.183 1157 P CA 0.410 63.496 63.100 -0.022 0.000 0.763 1157 P CB 0.102 31.795 31.700 -0.011 0.000 0.807 1158 N N -0.888 117.713 118.700 -0.165 0.000 2.776 1158 N HA -0.136 4.604 4.740 0.000 0.000 0.250 1158 N C -0.421 174.986 175.510 -0.171 0.000 1.112 1158 N CA 0.565 53.446 53.050 -0.283 0.000 0.733 1158 N CB -0.979 37.384 38.487 -0.207 0.000 1.097 1158 N HN 0.699 nan 8.380 nan 0.000 0.558 1159 S N -0.160 115.488 115.700 -0.087 0.000 2.600 1159 S HA 0.780 5.250 4.470 0.000 0.000 0.300 1159 S C -0.375 174.243 174.600 0.029 0.000 1.087 1159 S CA -0.857 57.329 58.200 -0.023 0.000 0.965 1159 S CB 2.395 65.592 63.200 -0.004 0.000 1.089 1159 S HN 0.221 nan 8.310 nan 0.000 0.496 1160 I N 2.148 122.746 120.570 0.047 0.000 2.359 1160 I HA 0.352 4.522 4.170 0.000 0.000 0.284 1160 I C -0.339 175.817 176.117 0.064 0.000 1.018 1160 I CA -0.326 61.022 61.300 0.080 0.000 1.173 1160 I CB 1.395 39.444 38.000 0.080 0.000 1.326 1160 I HN 0.585 nan 8.210 nan 0.000 0.462 1161 M N 8.193 127.836 119.600 0.072 0.000 2.300 1161 M HA 0.662 5.142 4.480 0.000 0.000 0.348 1161 M C -0.904 175.436 176.300 0.068 0.000 1.151 1161 M CA -0.593 54.743 55.300 0.059 0.000 1.046 1161 M CB 1.606 34.235 32.600 0.049 0.000 1.647 1161 M HN 0.464 nan 8.290 nan 0.000 0.451 1162 V N 1.413 121.365 119.914 0.064 0.000 3.078 1162 V HA 0.799 4.919 4.120 0.000 0.000 0.311 1162 V C -0.286 175.860 176.094 0.086 0.000 1.138 1162 V CA -0.787 61.562 62.300 0.081 0.000 1.007 1162 V CB 1.470 33.337 31.823 0.074 0.000 1.045 1162 V HN 0.942 nan 8.190 nan 0.000 0.432 1163 S N 1.885 117.664 115.700 0.131 0.000 2.624 1163 S HA 0.625 5.095 4.470 0.000 0.000 0.263 1163 S C 1.379 176.061 174.600 0.136 0.000 1.287 1163 S CA 0.049 58.330 58.200 0.136 0.000 0.990 1163 S CB 1.233 64.597 63.200 0.274 0.000 0.950 1163 S HN 2.011 nan 8.310 nan 0.000 0.561 1164 A N 0.942 123.834 122.820 0.120 0.000 1.972 1164 A HA -0.072 4.248 4.320 0.000 0.000 0.219 1164 A C 2.028 179.682 177.584 0.117 0.000 1.169 1164 A CA 1.808 53.909 52.037 0.107 0.000 0.635 1164 A CB -0.919 18.142 19.000 0.100 0.000 0.810 1164 A HN 0.902 nan 8.150 nan 0.000 0.446 1165 M N -0.325 119.368 119.600 0.155 0.000 2.132 1165 M HA -0.044 4.436 4.480 0.000 0.000 0.263 1165 M C 1.826 178.250 176.300 0.206 0.000 1.065 1165 M CA 1.791 57.187 55.300 0.160 0.000 1.122 1165 M CB -0.611 32.080 32.600 0.151 0.000 1.365 1165 M HN 0.071 nan 8.290 nan 0.000 0.411 1166 V N 0.615 120.633 119.914 0.172 0.000 2.358 1166 V HA -0.174 3.946 4.120 0.000 0.000 0.246 1166 V C 2.560 178.763 176.094 0.182 0.000 1.047 1166 V CA 1.685 64.080 62.300 0.159 0.000 1.035 1166 V CB -1.459 30.420 31.823 0.093 0.000 0.658 1166 V HN 0.644 nan 8.190 nan 0.000 0.452 1167 A N -0.928 121.970 122.820 0.129 0.000 2.024 1167 A HA -0.287 4.033 4.320 0.000 0.000 0.220 1167 A C 2.075 179.698 177.584 0.065 0.000 1.164 1167 A CA 1.826 53.916 52.037 0.089 0.000 0.643 1167 A CB -0.500 18.542 19.000 0.070 0.000 0.806 1167 A HN 0.515 nan 8.150 nan 0.000 0.451 1168 Q N -1.420 118.413 119.800 0.056 0.000 2.291 1168 Q HA -0.113 4.227 4.340 0.000 0.000 0.206 1168 Q C 0.388 176.238 176.000 -0.250 0.000 0.976 1168 Q CA 1.407 57.148 55.803 -0.104 0.000 0.875 1168 Q CB -0.417 28.222 28.738 -0.165 0.000 0.927 1168 Q HN 0.821 nan 8.270 nan 0.000 0.450 1169 Y N -1.767 118.534 120.300 0.002 0.000 2.607 1169 Y HA 0.321 4.871 4.550 0.000 0.000 0.266 1169 Y C -0.415 175.482 175.900 -0.005 0.000 1.178 1169 Y CA -0.534 57.563 58.100 -0.004 0.000 1.226 1169 Y CB 0.908 39.361 38.460 -0.012 0.000 1.144 1169 Y HN -0.270 nan 8.280 nan 0.000 0.528 1170 V N 1.753 121.725 119.914 0.096 0.000 2.409 1170 V HA 0.349 4.469 4.120 0.000 0.000 0.291 1170 V C -2.218 173.895 176.094 0.032 0.000 1.020 1170 V CA -2.683 59.655 62.300 0.063 0.000 0.848 1170 V CB 1.480 33.337 31.823 0.057 0.000 0.990 1170 V HN -0.023 nan 8.190 nan 0.000 0.430 1171 P HA -0.015 nan 4.420 nan 0.000 0.263 1171 P C 0.518 177.826 177.300 0.012 0.000 1.168 1171 P CA 0.306 63.415 63.100 0.015 0.000 0.759 1171 P CB 0.535 32.244 31.700 0.016 0.000 0.782 1172 D N 3.027 123.430 120.400 0.006 0.000 2.104 1172 D HA -0.202 4.438 4.640 0.000 0.000 0.194 1172 D C 1.668 177.973 176.300 0.009 0.000 0.994 1172 D CA 1.361 55.365 54.000 0.006 0.000 0.830 1172 D CB -0.220 40.581 40.800 0.001 0.000 0.959 1172 D HN 0.612 nan 8.370 nan 0.000 0.452 1173 E N 1.743 121.948 120.200 0.008 0.000 2.160 1173 E HA -0.236 4.114 4.350 0.000 0.000 0.195 1173 E C 1.508 178.114 176.600 0.011 0.000 0.991 1173 E CA 1.000 57.405 56.400 0.008 0.000 0.810 1173 E CB -0.583 29.121 29.700 0.007 0.000 0.742 1173 E HN 0.417 nan 8.360 nan 0.000 0.466 1174 E N 0.232 120.440 120.200 0.013 0.000 2.338 1174 E HA -0.039 4.312 4.350 0.000 0.000 0.197 1174 E C 0.534 177.145 176.600 0.018 0.000 1.007 1174 E CA 0.089 56.499 56.400 0.016 0.000 0.849 1174 E CB 0.067 29.778 29.700 0.019 0.000 0.774 1174 E HN 0.262 nan 8.360 nan 0.000 0.506 1175 I N 1.064 121.645 120.570 0.018 0.000 2.634 1175 I HA -0.046 4.124 4.170 0.000 0.000 0.284 1175 I C 1.472 177.599 176.117 0.018 0.000 1.124 1175 I CA 0.670 61.982 61.300 0.021 0.000 1.417 1175 I CB 0.755 38.768 38.000 0.021 0.000 1.396 1175 I HN 0.031 nan 8.210 nan 0.000 0.571 1176 I N 3.413 123.994 120.570 0.019 0.000 3.565 1176 I HA 0.104 4.274 4.170 0.000 0.000 0.287 1176 I C 0.722 176.849 176.117 0.017 0.000 1.193 1176 I CA 0.261 61.571 61.300 0.016 0.000 1.402 1176 I CB 0.517 38.526 38.000 0.015 0.000 1.284 1176 I HN 0.501 nan 8.210 nan 0.000 0.454 1177 K N 1.383 121.796 120.400 0.022 0.000 2.565 1177 K HA 0.451 4.771 4.320 0.000 0.000 0.251 1177 K C -1.137 175.483 176.600 0.033 0.000 0.956 1177 K CA -0.561 55.741 56.287 0.025 0.000 0.809 1177 K CB 1.996 34.509 32.500 0.023 0.000 1.267 1177 K HN -0.064 nan 8.250 nan 0.000 0.438 1178 R N 2.188 122.709 120.500 0.036 0.000 2.540 1178 R HA 0.420 4.760 4.340 0.000 0.000 0.287 1178 R C -0.925 175.413 176.300 0.063 0.000 0.980 1178 R CA -0.721 55.409 56.100 0.050 0.000 0.966 1178 R CB 1.801 32.127 30.300 0.043 0.000 1.106 1178 R HN 0.655 nan 8.270 nan 0.000 0.480 1179 E N 1.862 122.119 120.200 0.095 0.000 2.431 1179 E HA 0.085 4.436 4.350 0.000 0.000 0.287 1179 E C -1.673 175.050 176.600 0.205 0.000 1.032 1179 E CA -0.553 55.921 56.400 0.124 0.000 0.839 1179 E CB 1.058 30.805 29.700 0.079 0.000 1.218 1179 E HN 0.285 nan 8.360 nan 0.000 0.424 1180 F N 4.727 124.677 119.950 -0.000 0.000 2.434 1180 F HA 0.381 4.908 4.527 0.000 0.000 0.358 1180 F C -0.444 175.354 175.800 -0.004 0.000 1.136 1180 F CA 0.018 58.017 58.000 -0.002 0.000 1.157 1180 F CB 0.136 39.135 39.000 -0.002 0.000 1.167 1180 F HN 0.291 nan 8.300 nan 0.000 0.539 1181 L N 3.100 124.269 121.223 -0.089 0.000 2.286 1181 L HA 0.497 4.837 4.340 0.000 0.000 0.265 1181 L C -0.271 176.505 176.870 -0.156 0.000 1.012 1181 L CA -1.128 53.664 54.840 -0.081 0.000 0.818 1181 L CB 1.880 43.910 42.059 -0.048 0.000 1.337 1181 L HN 0.319 nan 8.230 nan 0.000 0.438 1182 E N 1.408 121.549 120.200 -0.098 0.000 2.156 1182 E HA 0.376 4.726 4.350 0.000 0.000 0.279 1182 E C -1.406 175.139 176.600 -0.091 0.000 0.965 1182 E CA -0.535 55.804 56.400 -0.102 0.000 0.789 1182 E CB 1.165 30.826 29.700 -0.065 0.000 1.098 1182 E HN 0.441 nan 8.360 nan 0.000 0.397 1183 L N 5.407 126.567 121.223 -0.106 0.000 2.321 1183 L HA 0.247 4.587 4.340 0.000 0.000 0.272 1183 L C -0.306 176.515 176.870 -0.082 0.000 1.050 1183 L CA -1.015 53.769 54.840 -0.093 0.000 0.893 1183 L CB 0.470 42.463 42.059 -0.111 0.000 1.272 1183 L HN 0.419 nan 8.230 nan 0.000 0.435 1184 K N 2.999 123.359 120.400 -0.067 0.000 1.819 1184 K HA -0.001 4.319 4.320 0.000 0.000 0.222 1184 K C 1.034 177.595 176.600 -0.065 0.000 1.205 1184 K CA 0.662 56.914 56.287 -0.059 0.000 1.441 1184 K CB -0.939 31.531 32.500 -0.051 0.000 0.860 1184 K HN 0.885 nan 8.250 nan 0.000 0.354 1185 G N -0.004 108.757 108.800 -0.066 0.000 3.246 1185 G HA2 -0.068 3.893 3.960 0.000 0.000 0.218 1185 G HA3 -0.068 3.893 3.960 0.000 0.000 0.218 1185 G C -0.402 174.457 174.900 -0.067 0.000 0.978 1185 G CA -0.665 44.395 45.100 -0.066 0.000 0.825 1185 G HN 0.262 nan 8.290 nan 0.000 0.546 1186 I N 2.389 122.914 120.570 -0.076 0.000 2.404 1186 I HA 0.370 4.541 4.170 0.000 0.000 0.293 1186 I C 0.475 176.548 176.117 -0.073 0.000 0.992 1186 I CA -0.850 60.402 61.300 -0.079 0.000 1.149 1186 I CB 1.330 39.268 38.000 -0.103 0.000 1.315 1186 I HN -0.047 nan 8.210 nan 0.000 0.446 1187 D N 3.995 124.360 120.400 -0.060 0.000 2.097 1187 D HA -0.109 4.531 4.640 0.000 0.000 0.195 1187 D C 0.318 176.583 176.300 -0.058 0.000 0.989 1187 D CA 1.502 55.472 54.000 -0.050 0.000 0.827 1187 D CB 0.569 41.347 40.800 -0.035 0.000 0.966 1187 D HN 0.598 nan 8.370 nan 0.000 0.456 1188 E N 0.992 121.150 120.200 -0.070 0.000 2.214 1188 E HA 0.328 4.679 4.350 0.000 0.000 0.274 1188 E C -2.431 174.071 176.600 -0.164 0.000 0.977 1188 E CA -2.032 54.317 56.400 -0.085 0.000 0.827 1188 E CB 1.512 31.179 29.700 -0.056 0.000 1.130 1188 E HN -0.076 nan 8.360 nan 0.000 0.394 1189 P HA -0.026 nan 4.420 nan 0.000 0.266 1189 P C -1.004 175.896 177.300 -0.668 0.000 1.195 1189 P CA 0.069 62.896 63.100 -0.456 0.000 0.768 1189 P CB 0.501 31.878 31.700 -0.538 0.000 0.838 1190 V N 2.992 122.545 119.914 -0.602 0.000 2.769 1190 V HA 0.449 4.569 4.120 0.000 0.000 0.312 1190 V C 0.060 175.908 176.094 -0.410 0.000 1.061 1190 V CA -0.907 61.123 62.300 -0.448 0.000 0.931 1190 V CB 1.838 33.518 31.823 -0.239 0.000 1.010 1190 V HN 0.488 nan 8.190 nan 0.000 0.433 1191 M N 4.042 123.568 119.600 -0.125 0.000 2.211 1191 M HA 0.560 5.041 4.480 0.000 0.000 0.356 1191 M C 0.029 176.362 176.300 0.055 0.000 1.216 1191 M CA 0.438 55.818 55.300 0.134 0.000 1.134 1191 M CB 0.928 33.694 32.600 0.278 0.000 1.564 1191 M HN 1.022 nan 8.290 nan 0.000 0.463 1192 T N 2.033 116.628 114.554 0.068 0.000 2.906 1192 T HA 0.838 5.188 4.350 0.000 0.000 0.295 1192 T C -1.229 173.506 174.700 0.059 0.000 1.075 1192 T CA -0.869 61.258 62.100 0.045 0.000 1.005 1192 T CB 1.094 69.974 68.868 0.019 0.000 1.136 1192 T HN 0.757 nan 8.240 nan 0.000 0.498 1193 C N 2.149 121.481 119.300 0.053 0.000 2.446 1193 C HA 0.605 5.065 4.460 0.000 0.000 0.329 1193 C C 0.018 175.034 174.990 0.043 0.000 1.166 1193 C CA -0.911 58.136 59.018 0.049 0.000 1.341 1193 C CB 0.789 28.560 27.740 0.052 0.000 1.970 1193 C HN 0.875 nan 8.230 nan 0.000 0.452 1194 V N 5.623 125.559 119.914 0.036 0.000 2.427 1194 V HA 0.207 4.327 4.120 0.000 0.000 0.268 1194 V C 0.396 176.508 176.094 0.030 0.000 1.046 1194 V CA 0.108 62.427 62.300 0.032 0.000 0.970 1194 V CB 0.159 31.997 31.823 0.025 0.000 1.001 1194 V HN 0.621 nan 8.190 nan 0.000 0.476 1195 I N 4.431 125.020 120.570 0.033 0.000 2.519 1195 I HA 0.168 4.339 4.170 0.000 0.000 0.287 1195 I C 0.755 176.886 176.117 0.024 0.000 1.047 1195 I CA -0.176 61.142 61.300 0.030 0.000 1.381 1195 I CB 0.590 38.610 38.000 0.033 0.000 1.417 1195 I HN 0.594 nan 8.210 nan 0.000 0.540 1196 N N 7.615 126.328 118.700 0.021 0.000 2.452 1196 N HA 0.085 4.825 4.740 0.000 0.000 0.266 1196 N C -1.967 173.553 175.510 0.018 0.000 1.175 1196 N CA -1.072 51.988 53.050 0.016 0.000 0.945 1196 N CB 1.384 39.879 38.487 0.014 0.000 1.063 1196 N HN 0.240 nan 8.380 nan 0.000 0.472 1197 P HA 0.032 nan 4.420 nan 0.000 0.236 1197 P C -0.399 176.912 177.300 0.019 0.000 1.172 1197 P CA 0.815 63.925 63.100 0.016 0.000 0.759 1197 P CB 0.151 31.852 31.700 0.000 0.000 0.843 1198 N N 0.000 118.710 118.700 0.016 0.000 1.763 1198 N HA 0.000 4.740 4.740 0.000 0.000 0.220 1198 N CA 0.000 53.060 53.050 0.016 0.000 0.885 1198 N CB 0.000 38.494 38.487 0.012 0.000 1.341 1198 N HN 0.000 nan 8.380 nan 0.000 0.667