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 3ffv_1_B DATA FIRST_RESID 1001 DATA SEQUENCE MDDLTAQALK DFTARYCDAW HEEHKSWPLS EELYGVPSPC IISTTEDAVY DATA SEQUENCE WQPQPFTGEQ NVNAVERAFD IVIQPTIHTF YTTQFAGDMH AQFGDIKLTL DATA SEQUENCE LQTWSEDDFR RVQENLIGHL VTQKRLKLPP TLFIATLEEE LEVISVcNLS DATA SEQUENCE GEVcKETLGT RKRTHLASNL AEFLNQLKPL L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1001 M HA 0.000 nan 4.480 nan 0.000 0.227 1001 M C 0.000 176.305 176.300 0.008 0.000 1.140 1001 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1001 M CB 0.000 32.600 32.600 0.001 0.000 1.302 1002 D N 1.644 122.050 120.400 0.011 0.000 2.722 1002 D HA 0.166 4.799 4.640 -0.011 0.000 0.239 1002 D C -0.114 176.198 176.300 0.019 0.000 1.249 1002 D CA 0.106 54.115 54.000 0.015 0.000 0.830 1002 D CB 0.251 41.061 40.800 0.016 0.000 1.025 1002 D HN 0.216 nan 8.370 nan 0.000 0.486 1003 D N 0.546 120.956 120.400 0.018 0.000 2.661 1003 D HA -0.101 4.532 4.640 -0.011 0.000 0.244 1003 D C 1.346 177.665 176.300 0.032 0.000 1.196 1003 D CA 0.424 54.438 54.000 0.022 0.000 0.881 1003 D CB 0.631 41.441 40.800 0.017 0.000 1.141 1003 D HN 0.210 nan 8.370 nan 0.000 0.530 1004 L N 2.885 124.131 121.223 0.037 0.000 2.156 1004 L HA -0.129 4.204 4.340 -0.011 0.000 0.208 1004 L C 2.144 179.049 176.870 0.058 0.000 1.095 1004 L CA 0.929 55.797 54.840 0.046 0.000 0.770 1004 L CB -0.484 41.603 42.059 0.046 0.000 0.914 1004 L HN 0.500 nan 8.230 nan 0.000 0.439 1005 T N 0.124 114.713 114.554 0.058 0.000 2.701 1005 T HA -0.115 4.228 4.350 -0.011 0.000 0.263 1005 T C 2.028 176.776 174.700 0.080 0.000 1.040 1005 T CA 1.318 63.464 62.100 0.077 0.000 1.147 1005 T CB -0.142 68.772 68.868 0.077 0.000 0.865 1005 T HN 0.417 nan 8.240 nan 0.000 0.426 1006 A N 1.128 123.980 122.820 0.053 0.000 1.908 1006 A HA -0.173 4.140 4.320 -0.011 0.000 0.218 1006 A C 2.272 179.886 177.584 0.049 0.000 1.181 1006 A CA 1.945 54.002 52.037 0.034 0.000 0.627 1006 A CB -0.704 18.301 19.000 0.008 0.000 0.818 1006 A HN 0.416 nan 8.150 nan 0.000 0.445 1007 Q N -0.332 119.501 119.800 0.054 0.000 2.083 1007 Q HA 0.061 4.394 4.340 -0.011 0.000 0.198 1007 Q C 2.058 178.110 176.000 0.087 0.000 0.969 1007 Q CA 1.936 57.777 55.803 0.063 0.000 0.838 1007 Q CB -0.608 28.163 28.738 0.054 0.000 0.900 1007 Q HN 0.545 nan 8.270 nan 0.000 0.436 1008 A N 0.061 122.939 122.820 0.096 0.000 1.933 1008 A HA -0.133 4.180 4.320 -0.011 0.000 0.218 1008 A C 1.975 179.661 177.584 0.170 0.000 1.175 1008 A CA 1.467 53.577 52.037 0.123 0.000 0.628 1008 A CB -0.739 18.328 19.000 0.111 0.000 0.814 1008 A HN 0.468 nan 8.150 nan 0.000 0.444 1009 L N -0.350 120.968 121.223 0.159 0.000 2.072 1009 L HA -0.056 4.278 4.340 -0.011 0.000 0.205 1009 L C 2.132 179.114 176.870 0.186 0.000 1.079 1009 L CA 2.096 57.050 54.840 0.190 0.000 0.752 1009 L CB -0.412 41.708 42.059 0.101 0.000 0.906 1009 L HN 0.289 nan 8.230 nan 0.000 0.436 1010 K N -0.554 119.921 120.400 0.126 0.000 2.148 1010 K HA -0.120 4.194 4.320 -0.011 0.000 0.204 1010 K C 1.656 178.329 176.600 0.122 0.000 1.050 1010 K CA 1.266 57.621 56.287 0.113 0.000 0.942 1010 K CB -0.179 32.370 32.500 0.081 0.000 0.724 1010 K HN 0.351 nan 8.250 nan 0.000 0.446 1011 D N 0.548 121.028 120.400 0.133 0.000 2.117 1011 D HA -0.148 4.485 4.640 -0.011 0.000 0.198 1011 D C 1.555 177.944 176.300 0.147 0.000 0.982 1011 D CA 0.860 54.935 54.000 0.125 0.000 0.828 1011 D CB -0.225 40.649 40.800 0.123 0.000 0.967 1011 D HN 0.114 nan 8.370 nan 0.000 0.464 1012 F N 1.354 121.360 119.950 0.092 0.000 2.146 1012 F HA -0.177 4.343 4.527 -0.013 0.000 0.298 1012 F C 2.172 178.068 175.800 0.160 0.000 1.096 1012 F CA 1.291 59.356 58.000 0.108 0.000 1.275 1012 F CB -0.277 38.775 39.000 0.087 0.000 1.008 1012 F HN -0.164 nan 8.300 nan 0.000 0.480 1013 T N 0.619 115.138 114.554 -0.059 0.000 2.881 1013 T HA -0.148 4.195 4.350 -0.011 0.000 0.270 1013 T C 2.122 176.816 174.700 -0.011 0.000 1.068 1013 T CA 1.141 63.210 62.100 -0.051 0.000 1.131 1013 T CB -0.611 68.344 68.868 0.146 0.000 0.871 1013 T HN 0.411 nan 8.240 nan 0.000 0.479 1014 A N 1.883 124.706 122.820 0.005 0.000 1.897 1014 A HA -0.032 4.281 4.320 -0.011 0.000 0.215 1014 A C 2.381 179.937 177.584 -0.048 0.000 1.181 1014 A CA 0.903 52.952 52.037 0.019 0.000 0.620 1014 A CB -0.356 18.674 19.000 0.049 0.000 0.821 1014 A HN 0.383 nan 8.150 nan 0.000 0.443 1015 R N -2.134 118.318 120.500 -0.080 0.000 2.115 1015 R HA -0.130 4.203 4.340 -0.011 0.000 0.230 1015 R C 2.078 178.306 176.300 -0.121 0.000 1.111 1015 R CA 1.531 57.582 56.100 -0.081 0.000 0.976 1015 R CB -0.492 29.792 30.300 -0.027 0.000 0.870 1015 R HN 0.674 nan 8.270 nan 0.000 0.445 1016 Y N 0.901 120.974 120.300 -0.378 0.000 2.133 1016 Y HA -0.247 4.297 4.550 -0.011 0.000 0.287 1016 Y C 2.397 178.251 175.900 -0.076 0.000 1.134 1016 Y CA 1.084 59.029 58.100 -0.258 0.000 1.133 1016 Y CB -0.423 37.798 38.460 -0.399 0.000 0.987 1016 Y HN -0.009 nan 8.280 nan 0.000 0.502 1017 C N 0.406 119.631 119.300 -0.125 0.000 2.425 1017 C HA -0.156 4.298 4.460 -0.011 0.000 0.277 1017 C C 2.329 176.910 174.990 -0.682 0.000 1.280 1017 C CA 1.257 60.030 59.018 -0.409 0.000 1.744 1017 C CB -1.007 26.555 27.740 -0.295 0.000 1.989 1017 C HN 0.576 nan 8.230 nan 0.000 0.491 1018 D N 1.029 121.201 120.400 -0.380 0.000 2.178 1018 D HA -0.070 4.563 4.640 -0.011 0.000 0.201 1018 D C 2.249 178.433 176.300 -0.194 0.000 0.980 1018 D CA 1.554 55.409 54.000 -0.241 0.000 0.842 1018 D CB -0.441 40.300 40.800 -0.099 0.000 0.948 1018 D HN 0.509 nan 8.370 nan 0.000 0.472 1019 A N -0.174 122.525 122.820 -0.201 0.000 1.930 1019 A HA -0.143 4.170 4.320 -0.011 0.000 0.217 1019 A C 2.053 179.478 177.584 -0.265 0.000 1.175 1019 A CA 0.955 52.862 52.037 -0.217 0.000 0.627 1019 A CB -1.014 17.846 19.000 -0.234 0.000 0.815 1019 A HN 0.259 nan 8.150 nan 0.000 0.443 1020 W N -0.560 120.520 121.300 -0.367 0.000 2.418 1020 W HA -0.024 4.631 4.660 -0.008 0.000 0.292 1020 W C 2.367 178.804 176.519 -0.136 0.000 1.213 1020 W CA 1.525 58.735 57.345 -0.226 0.000 1.283 1020 W CB -0.533 28.747 29.460 -0.300 0.000 1.119 1020 W HN 0.564 nan 8.180 nan 0.000 0.542 1021 H N -1.140 117.898 119.070 -0.054 0.000 2.321 1021 H HA -0.181 4.368 4.556 -0.013 0.000 0.300 1021 H C 1.915 177.166 175.328 -0.129 0.000 1.087 1021 H CA 1.395 57.348 56.048 -0.159 0.000 1.319 1021 H CB 0.019 29.619 29.762 -0.269 0.000 1.379 1021 H HN -0.013 nan 8.280 nan 0.000 0.501 1022 E N 0.969 121.161 120.200 -0.013 0.000 2.028 1022 E HA -0.173 4.170 4.350 -0.011 0.000 0.191 1022 E C 2.172 178.687 176.600 -0.142 0.000 0.988 1022 E CA 1.461 57.814 56.400 -0.079 0.000 0.799 1022 E CB 0.077 29.719 29.700 -0.097 0.000 0.755 1022 E HN 0.357 nan 8.360 nan 0.000 0.447 1023 E N -0.805 119.246 120.200 -0.248 0.000 2.046 1023 E HA -0.119 4.224 4.350 -0.011 0.000 0.190 1023 E C 1.164 177.474 176.600 -0.483 0.000 0.982 1023 E CA 1.639 57.773 56.400 -0.443 0.000 0.800 1023 E CB -0.172 29.098 29.700 -0.717 0.000 0.756 1023 E HN 0.520 nan 8.360 nan 0.000 0.449 1024 H N -0.766 118.261 119.070 -0.073 0.000 2.755 1024 H HA 0.385 4.936 4.556 -0.008 0.000 0.273 1024 H C -0.368 174.997 175.328 0.062 0.000 1.055 1024 H CA 0.134 56.194 56.048 0.020 0.000 1.191 1024 H CB 0.485 30.316 29.762 0.115 0.000 1.536 1024 H HN -0.016 nan 8.280 nan 0.000 0.529 1025 K N 1.012 121.476 120.400 0.108 0.000 3.096 1025 K HA -0.191 4.122 4.320 -0.011 0.000 0.266 1025 K C -0.535 176.098 176.600 0.054 0.000 1.043 1025 K CA 0.698 57.009 56.287 0.041 0.000 0.758 1025 K CB -1.541 30.964 32.500 0.008 0.000 1.260 1025 K HN 0.486 nan 8.250 nan 0.000 0.481 1026 S N -2.038 113.761 115.700 0.165 0.000 2.672 1026 S HA 0.642 5.106 4.470 -0.011 0.000 0.271 1026 S C -0.946 173.781 174.600 0.212 0.000 1.171 1026 S CA -1.317 56.965 58.200 0.135 0.000 0.817 1026 S CB 0.991 64.290 63.200 0.165 0.000 1.150 1026 S HN 0.291 nan 8.310 nan 0.000 0.478 1027 W N 0.991 122.377 121.300 0.142 0.000 2.166 1027 W HA 0.538 5.194 4.660 -0.007 0.000 0.364 1027 W C -2.487 173.761 176.519 -0.451 0.000 1.344 1027 W CA -1.706 55.585 57.345 -0.090 0.000 1.471 1027 W CB -0.048 29.345 29.460 -0.111 0.000 1.220 1027 W HN 0.447 nan 8.180 nan 0.000 0.666 1028 P HA -0.023 nan 4.420 nan 0.000 0.266 1028 P C -0.850 175.771 177.300 -1.132 0.000 1.195 1028 P CA 0.157 62.189 63.100 -1.780 0.000 0.768 1028 P CB 0.348 31.115 31.700 -1.554 0.000 0.838 1029 L N 2.998 123.474 121.223 -1.245 0.000 2.341 1029 L HA 0.696 5.029 4.340 -0.011 0.000 0.278 1029 L C -0.520 176.213 176.870 -0.227 0.000 1.005 1029 L CA -0.082 54.361 54.840 -0.662 0.000 0.818 1029 L CB 1.726 43.409 42.059 -0.627 0.000 1.259 1029 L HN 0.244 nan 8.230 nan 0.000 0.418 1030 S N 2.901 118.558 115.700 -0.071 0.000 2.571 1030 S HA 0.468 4.931 4.470 -0.011 0.000 0.284 1030 S C 0.292 174.895 174.600 0.005 0.000 1.128 1030 S CA -0.476 57.743 58.200 0.033 0.000 0.970 1030 S CB 1.207 64.446 63.200 0.065 0.000 1.039 1030 S HN 0.840 nan 8.310 nan 0.000 0.485 1031 E N 2.165 122.370 120.200 0.008 0.000 2.140 1031 E HA -0.061 4.282 4.350 -0.011 0.000 0.191 1031 E C 1.447 178.065 176.600 0.030 0.000 0.973 1031 E CA 0.603 57.006 56.400 0.005 0.000 0.829 1031 E CB 0.078 29.770 29.700 -0.013 0.000 0.781 1031 E HN 0.789 nan 8.360 nan 0.000 0.466 1032 E N 1.232 121.429 120.200 -0.005 0.000 2.153 1032 E HA -0.177 4.166 4.350 -0.011 0.000 0.194 1032 E C 1.988 178.532 176.600 -0.092 0.000 0.988 1032 E CA 0.875 57.253 56.400 -0.037 0.000 0.811 1032 E CB -0.360 29.304 29.700 -0.060 0.000 0.746 1032 E HN 0.321 nan 8.360 nan 0.000 0.466 1033 L N 0.177 121.292 121.223 -0.180 0.000 2.599 1033 L HA 0.088 4.421 4.340 -0.011 0.000 0.230 1033 L C 0.881 177.720 176.870 -0.051 0.000 1.141 1033 L CA -0.375 54.267 54.840 -0.330 0.000 0.877 1033 L CB -0.379 41.161 42.059 -0.865 0.000 1.009 1033 L HN 0.029 nan 8.230 nan 0.000 0.447 1034 Y N 1.080 121.346 120.300 -0.056 0.000 2.632 1034 Y HA 0.250 4.793 4.550 -0.011 0.000 0.329 1034 Y C 1.317 177.233 175.900 0.028 0.000 1.174 1034 Y CA 0.772 58.881 58.100 0.015 0.000 1.469 1034 Y CB 0.560 39.022 38.460 0.003 0.000 1.242 1034 Y HN 0.199 nan 8.280 nan 0.000 0.540 1035 G N 3.417 111.858 108.800 -0.599 0.000 2.175 1035 G HA2 -0.234 3.719 3.960 -0.011 0.000 0.244 1035 G HA3 -0.234 3.719 3.960 -0.011 0.000 0.244 1035 G C -0.709 174.108 174.900 -0.140 0.000 0.982 1035 G CA 0.023 44.868 45.100 -0.426 0.000 0.641 1035 G HN 0.802 nan 8.290 nan 0.000 0.527 1036 V N 1.952 121.856 119.914 -0.016 0.000 2.328 1036 V HA 0.450 4.563 4.120 -0.011 0.000 0.278 1036 V C -1.559 174.646 176.094 0.184 0.000 1.021 1036 V CA -1.769 60.599 62.300 0.113 0.000 0.838 1036 V CB 1.319 33.250 31.823 0.179 0.000 0.999 1036 V HN 0.105 nan 8.190 nan 0.000 0.447 1037 P HA 0.180 nan 4.420 nan 0.000 0.266 1037 P C -0.195 176.943 177.300 -0.270 0.000 1.193 1037 P CA 0.611 63.652 63.100 -0.099 0.000 0.770 1037 P CB 0.524 32.153 31.700 -0.118 0.000 0.836 1038 S N 2.168 117.607 115.700 -0.435 0.000 2.606 1038 S HA 0.318 4.781 4.470 -0.011 0.000 0.290 1038 S C -2.513 171.716 174.600 -0.619 0.000 1.103 1038 S CA -0.900 56.808 58.200 -0.819 0.000 0.870 1038 S CB 0.924 63.015 63.200 -1.849 0.000 1.077 1038 S HN 0.231 nan 8.310 nan 0.000 0.448 1039 P HA 0.163 nan 4.420 nan 0.000 0.237 1039 P C 1.146 178.260 177.300 -0.311 0.000 1.178 1039 P CA 0.399 63.291 63.100 -0.347 0.000 0.766 1039 P CB -0.410 31.137 31.700 -0.255 0.000 0.876 1040 C N -0.255 118.750 119.300 -0.493 0.000 2.468 1040 C HA 0.100 4.553 4.460 -0.011 0.000 0.277 1040 C C 1.417 176.335 174.990 -0.121 0.000 1.400 1040 C CA -0.367 58.463 59.018 -0.313 0.000 1.770 1040 C CB -1.040 26.389 27.740 -0.518 0.000 1.905 1040 C HN 0.131 nan 8.230 nan 0.000 0.519 1041 I N 1.992 122.457 120.570 -0.175 0.000 2.741 1041 I HA -0.022 4.141 4.170 -0.011 0.000 0.288 1041 I C 0.996 177.110 176.117 -0.005 0.000 1.192 1041 I CA 0.916 62.230 61.300 0.023 0.000 1.426 1041 I CB -0.137 37.865 38.000 0.002 0.000 1.367 1041 I HN 0.321 nan 8.210 nan 0.000 0.563 1042 I N 3.900 124.496 120.570 0.044 0.000 3.194 1042 I HA -0.001 4.163 4.170 -0.011 0.000 0.271 1042 I C 0.769 176.917 176.117 0.052 0.000 1.150 1042 I CA 0.532 61.817 61.300 -0.025 0.000 1.440 1042 I CB 0.407 38.324 38.000 -0.138 0.000 1.276 1042 I HN 0.731 nan 8.210 nan 0.000 0.457 1043 S N -0.062 115.730 115.700 0.153 0.000 2.596 1043 S HA 0.614 5.077 4.470 -0.011 0.000 0.270 1043 S C -0.504 174.271 174.600 0.292 0.000 1.155 1043 S CA -0.474 57.835 58.200 0.182 0.000 0.827 1043 S CB 2.172 65.457 63.200 0.142 0.000 1.130 1043 S HN 0.210 nan 8.310 nan 0.000 0.467 1044 T N -1.014 113.695 114.554 0.259 0.000 2.896 1044 T HA 0.813 5.157 4.350 -0.011 0.000 0.297 1044 T C 0.226 175.079 174.700 0.255 0.000 1.108 1044 T CA 0.010 62.282 62.100 0.286 0.000 1.004 1044 T CB 1.352 70.386 68.868 0.278 0.000 1.159 1044 T HN 1.337 nan 8.240 nan 0.000 0.499 1045 T N 0.265 114.949 114.554 0.216 0.000 2.849 1045 T HA 0.482 4.826 4.350 -0.011 0.000 0.272 1045 T C 0.913 175.656 174.700 0.071 0.000 1.046 1045 T CA -0.286 61.894 62.100 0.133 0.000 0.983 1045 T CB 0.232 69.149 68.868 0.082 0.000 1.721 1045 T HN 0.567 nan 8.240 nan 0.000 0.594 1046 E N 1.257 121.445 120.200 -0.019 0.000 2.152 1046 E HA 0.058 4.401 4.350 -0.011 0.000 0.192 1046 E C 0.585 176.974 176.600 -0.352 0.000 0.983 1046 E CA 1.307 57.662 56.400 -0.075 0.000 0.818 1046 E CB -0.201 29.464 29.700 -0.060 0.000 0.758 1046 E HN 0.854 nan 8.360 nan 0.000 0.467 1047 D N -1.621 118.451 120.400 -0.547 0.000 2.672 1047 D HA 0.415 5.048 4.640 -0.011 0.000 0.287 1047 D C -0.241 175.565 176.300 -0.823 0.000 1.559 1047 D CA -0.209 53.122 54.000 -1.115 0.000 0.796 1047 D CB -0.082 40.390 40.800 -0.548 0.000 1.181 1047 D HN 0.106 nan 8.370 nan 0.000 0.458 1048 A N -0.103 122.500 122.820 -0.362 0.000 2.593 1048 A HA 0.848 5.162 4.320 -0.011 0.000 0.290 1048 A C -1.154 176.523 177.584 0.155 0.000 1.126 1048 A CA -0.531 51.480 52.037 -0.043 0.000 0.695 1048 A CB 1.870 20.782 19.000 -0.146 0.000 1.290 1048 A HN 0.603 nan 8.150 nan 0.000 0.414 1049 V N -2.236 117.739 119.914 0.103 0.000 2.841 1049 V HA 0.786 4.899 4.120 -0.011 0.000 0.310 1049 V C -1.501 174.628 176.094 0.057 0.000 1.090 1049 V CA -0.895 61.510 62.300 0.176 0.000 0.930 1049 V CB 1.240 33.256 31.823 0.321 0.000 1.014 1049 V HN 0.775 nan 8.190 nan 0.000 0.425 1050 Y N 4.482 124.896 120.300 0.190 0.000 2.330 1050 Y HA 0.743 5.286 4.550 -0.012 0.000 0.336 1050 Y C 0.152 176.140 175.900 0.147 0.000 1.036 1050 Y CA -0.176 57.976 58.100 0.086 0.000 1.125 1050 Y CB 1.489 39.999 38.460 0.084 0.000 1.194 1050 Y HN 0.917 nan 8.280 nan 0.000 0.469 1051 W N 3.192 124.612 121.300 0.200 0.000 2.992 1051 W HA 0.693 5.347 4.660 -0.010 0.000 0.342 1051 W C -1.798 174.691 176.519 -0.051 0.000 1.176 1051 W CA -1.255 56.150 57.345 0.100 0.000 1.118 1051 W CB 1.541 31.214 29.460 0.355 0.000 1.457 1051 W HN 0.605 nan 8.180 nan 0.000 0.573 1052 Q N 1.193 121.034 119.800 0.068 0.000 2.359 1052 Q HA 0.516 4.850 4.340 -0.011 0.000 0.274 1052 Q C -2.809 173.337 176.000 0.243 0.000 1.074 1052 Q CA -2.177 53.482 55.803 -0.240 0.000 0.810 1052 Q CB 2.994 31.049 28.738 -1.139 0.000 1.342 1052 Q HN 0.078 nan 8.270 nan 0.000 0.427 1053 P HA -0.023 nan 4.420 nan 0.000 0.267 1053 P C -0.928 176.458 177.300 0.142 0.000 1.200 1053 P CA 0.218 63.512 63.100 0.323 0.000 0.772 1053 P CB 0.853 32.743 31.700 0.317 0.000 0.855 1054 Q N 1.612 121.491 119.800 0.131 0.000 2.451 1054 Q HA 0.482 4.815 4.340 -0.011 0.000 0.281 1054 Q C -2.526 173.510 176.000 0.059 0.000 1.099 1054 Q CA -2.232 53.622 55.803 0.084 0.000 0.806 1054 Q CB 1.329 30.118 28.738 0.084 0.000 1.419 1054 Q HN 0.282 nan 8.270 nan 0.000 0.427 1055 P HA 0.056 nan 4.420 nan 0.000 0.268 1055 P C -0.702 176.465 177.300 -0.221 0.000 1.205 1055 P CA 0.021 63.089 63.100 -0.054 0.000 0.771 1055 P CB 0.226 31.911 31.700 -0.024 0.000 0.858 1056 F N 3.220 122.837 119.950 -0.556 0.000 2.443 1056 F HA 0.343 4.863 4.527 -0.011 0.000 0.353 1056 F C 0.377 175.850 175.800 -0.546 0.000 1.101 1056 F CA 0.428 57.788 58.000 -1.066 0.000 1.226 1056 F CB 0.478 38.989 39.000 -0.815 0.000 1.140 1056 F HN 0.236 nan 8.300 nan 0.000 0.557 1057 T N 2.695 116.685 114.554 -0.941 0.000 2.863 1057 T HA 0.851 5.194 4.350 -0.011 0.000 0.285 1057 T C -0.162 174.209 174.700 -0.550 0.000 1.009 1057 T CA -0.138 61.728 62.100 -0.389 0.000 0.989 1057 T CB 1.223 70.035 68.868 -0.093 0.000 1.004 1057 T HN 1.497 nan 8.240 nan 0.000 0.455 1058 G N 1.441 110.115 108.800 -0.210 0.000 2.462 1058 G HA2 0.013 3.966 3.960 -0.011 0.000 0.685 1058 G HA3 0.013 3.966 3.960 -0.011 0.000 0.685 1058 G C -1.022 173.942 174.900 0.106 0.000 1.295 1058 G CA -1.111 43.938 45.100 -0.085 0.000 0.941 1058 G HN 0.941 nan 8.290 nan 0.000 0.554 1059 E N 0.597 120.895 120.200 0.163 0.000 2.417 1059 E HA 0.112 4.455 4.350 -0.011 0.000 0.261 1059 E C 0.324 177.080 176.600 0.259 0.000 1.000 1059 E CA 0.341 56.857 56.400 0.192 0.000 0.919 1059 E CB 0.457 30.267 29.700 0.185 0.000 0.955 1059 E HN 0.423 nan 8.360 nan 0.000 0.455 1060 Q N 4.367 124.255 119.800 0.146 0.000 3.027 1060 Q HA 0.114 4.447 4.340 -0.011 0.000 0.260 1060 Q C -0.261 175.745 176.000 0.010 0.000 1.379 1060 Q CA -0.085 55.686 55.803 -0.053 0.000 1.038 1060 Q CB -0.439 28.235 28.738 -0.107 0.000 1.578 1060 Q HN 0.496 nan 8.270 nan 0.000 0.571 1061 N N -2.036 116.755 118.700 0.151 0.000 3.348 1061 N HA 0.083 4.816 4.740 -0.011 0.000 0.233 1061 N C -0.476 175.309 175.510 0.459 0.000 1.440 1061 N CA -0.634 52.641 53.050 0.376 0.000 0.887 1061 N CB 1.139 39.810 38.487 0.306 0.000 1.410 1061 N HN 0.033 nan 8.380 nan 0.000 0.502 1062 V N -1.832 118.305 119.914 0.370 0.000 2.933 1062 V HA 0.345 4.458 4.120 -0.011 0.000 0.374 1062 V C 0.467 176.620 176.094 0.099 0.000 1.321 1062 V CA -0.458 61.891 62.300 0.083 0.000 1.290 1062 V CB -0.582 31.129 31.823 -0.187 0.000 1.346 1062 V HN 0.518 nan 8.190 nan 0.000 0.560 1063 N N 2.502 121.348 118.700 0.244 0.000 2.289 1063 N HA -0.070 4.663 4.740 -0.011 0.000 0.184 1063 N C 1.915 177.488 175.510 0.105 0.000 1.016 1063 N CA 1.707 54.874 53.050 0.195 0.000 0.872 1063 N CB -0.105 38.484 38.487 0.170 0.000 0.973 1063 N HN 0.692 nan 8.380 nan 0.000 0.433 1064 A N 0.393 123.257 122.820 0.074 0.000 1.930 1064 A HA -0.061 4.252 4.320 -0.011 0.000 0.217 1064 A C 2.383 179.972 177.584 0.007 0.000 1.175 1064 A CA 1.123 53.178 52.037 0.030 0.000 0.627 1064 A CB -0.571 18.428 19.000 -0.001 0.000 0.815 1064 A HN 0.111 nan 8.150 nan 0.000 0.443 1065 V N 0.064 119.966 119.914 -0.021 0.000 2.427 1065 V HA -0.237 3.876 4.120 -0.011 0.000 0.248 1065 V C 2.347 178.471 176.094 0.051 0.000 1.051 1065 V CA 2.124 64.407 62.300 -0.028 0.000 1.048 1065 V CB -0.829 30.937 31.823 -0.096 0.000 0.666 1065 V HN 0.618 nan 8.190 nan 0.000 0.456 1066 E N -0.247 119.993 120.200 0.066 0.000 2.072 1066 E HA -0.191 4.152 4.350 -0.011 0.000 0.191 1066 E C 2.520 179.170 176.600 0.082 0.000 0.985 1066 E CA 0.864 57.323 56.400 0.099 0.000 0.801 1066 E CB -0.165 29.608 29.700 0.122 0.000 0.750 1066 E HN 0.381 nan 8.360 nan 0.000 0.452 1067 R N 0.493 121.033 120.500 0.065 0.000 2.082 1067 R HA -0.147 4.186 4.340 -0.011 0.000 0.234 1067 R C 2.361 178.687 176.300 0.044 0.000 1.136 1067 R CA 1.420 57.547 56.100 0.045 0.000 0.935 1067 R CB -0.478 29.847 30.300 0.041 0.000 0.842 1067 R HN 0.140 nan 8.270 nan 0.000 0.430 1068 A N -0.111 122.742 122.820 0.055 0.000 1.883 1068 A HA -0.203 4.110 4.320 -0.011 0.000 0.217 1068 A C 2.002 179.660 177.584 0.125 0.000 1.186 1068 A CA 1.465 53.542 52.037 0.066 0.000 0.624 1068 A CB -0.641 18.387 19.000 0.048 0.000 0.822 1068 A HN 0.484 nan 8.150 nan 0.000 0.444 1069 F N -0.672 119.256 119.950 -0.037 0.000 2.698 1069 F HA 0.165 4.685 4.527 -0.011 0.000 0.295 1069 F C 0.303 176.085 175.800 -0.030 0.000 1.124 1069 F CA 0.558 58.533 58.000 -0.041 0.000 1.426 1069 F CB 0.417 39.383 39.000 -0.056 0.000 1.120 1069 F HN 0.349 nan 8.300 nan 0.000 0.583 1070 D N 1.889 122.266 120.400 -0.038 0.000 2.990 1070 D HA -0.234 4.399 4.640 -0.011 0.000 0.245 1070 D C -0.672 175.550 176.300 -0.129 0.000 1.120 1070 D CA 0.855 54.793 54.000 -0.103 0.000 0.838 1070 D CB -1.110 39.593 40.800 -0.163 0.000 1.000 1070 D HN 0.426 nan 8.370 nan 0.000 0.420 1071 I N -0.239 120.334 120.570 0.005 0.000 3.093 1071 I HA 0.568 4.732 4.170 -0.011 0.000 0.308 1071 I C -1.078 175.088 176.117 0.081 0.000 1.303 1071 I CA -1.000 60.328 61.300 0.047 0.000 0.975 1071 I CB 2.048 40.165 38.000 0.194 0.000 1.286 1071 I HN -0.115 nan 8.210 nan 0.000 0.459 1072 V N 6.445 126.405 119.914 0.077 0.000 2.347 1072 V HA 0.422 4.535 4.120 -0.011 0.000 0.280 1072 V C 0.126 176.290 176.094 0.117 0.000 1.021 1072 V CA -0.390 61.968 62.300 0.096 0.000 0.847 1072 V CB 1.166 33.028 31.823 0.065 0.000 0.990 1072 V HN 0.387 nan 8.190 nan 0.000 0.444 1073 I N 4.374 125.046 120.570 0.170 0.000 2.395 1073 I HA 0.230 4.394 4.170 -0.011 0.000 0.289 1073 I C 0.578 176.817 176.117 0.203 0.000 1.023 1073 I CA -0.600 60.784 61.300 0.139 0.000 1.350 1073 I CB 1.073 39.081 38.000 0.013 0.000 1.409 1073 I HN 0.524 nan 8.210 nan 0.000 0.507 1074 Q N 6.886 126.760 119.800 0.124 0.000 2.398 1074 Q HA -0.087 4.246 4.340 -0.011 0.000 0.329 1074 Q C -1.595 174.530 176.000 0.208 0.000 1.079 1074 Q CA -0.596 55.277 55.803 0.117 0.000 1.041 1074 Q CB 0.175 28.948 28.738 0.057 0.000 1.084 1074 Q HN 0.394 nan 8.270 nan 0.000 0.386 1075 P HA -0.207 nan 4.420 nan 0.000 0.217 1075 P C 1.340 178.741 177.300 0.169 0.000 1.151 1075 P CA 2.134 65.325 63.100 0.151 0.000 0.849 1075 P CB 0.056 31.783 31.700 0.045 0.000 0.787 1076 T N -3.475 111.146 114.554 0.113 0.000 2.881 1076 T HA -0.120 4.223 4.350 -0.011 0.000 0.270 1076 T C 1.771 176.547 174.700 0.126 0.000 1.068 1076 T CA 0.884 63.040 62.100 0.094 0.000 1.131 1076 T CB -0.942 67.952 68.868 0.042 0.000 0.871 1076 T HN -0.077 nan 8.240 nan 0.000 0.479 1077 I N 1.224 121.870 120.570 0.126 0.000 2.353 1077 I HA -0.079 4.084 4.170 -0.011 0.000 0.248 1077 I C 2.633 178.878 176.117 0.213 0.000 1.119 1077 I CA 1.170 62.552 61.300 0.138 0.000 1.417 1077 I CB -1.102 36.942 38.000 0.073 0.000 1.078 1077 I HN 0.406 nan 8.210 nan 0.000 0.421 1078 H N 0.391 119.546 119.070 0.142 0.000 2.319 1078 H HA -0.125 4.424 4.556 -0.011 0.000 0.299 1078 H C 2.168 177.533 175.328 0.063 0.000 1.092 1078 H CA 2.101 58.224 56.048 0.124 0.000 1.302 1078 H CB -0.225 29.579 29.762 0.069 0.000 1.373 1078 H HN 0.271 nan 8.280 nan 0.000 0.497 1079 T N 1.363 116.025 114.554 0.181 0.000 2.708 1079 T HA -0.175 4.168 4.350 -0.011 0.000 0.266 1079 T C 1.819 176.530 174.700 0.018 0.000 1.037 1079 T CA 1.217 63.351 62.100 0.056 0.000 1.146 1079 T CB -0.639 68.268 68.868 0.065 0.000 0.865 1079 T HN 0.190 nan 8.240 nan 0.000 0.435 1080 F N 0.866 120.766 119.950 -0.083 0.000 2.120 1080 F HA -0.175 4.345 4.527 -0.012 0.000 0.300 1080 F C 1.628 177.265 175.800 -0.273 0.000 1.095 1080 F CA 1.264 59.141 58.000 -0.205 0.000 1.249 1080 F CB -0.386 38.424 39.000 -0.315 0.000 0.995 1080 F HN 0.261 nan 8.300 nan 0.000 0.480 1081 Y N -1.227 119.048 120.300 -0.042 0.000 2.457 1081 Y HA 0.088 4.632 4.550 -0.010 0.000 0.263 1081 Y C 1.691 177.373 175.900 -0.363 0.000 1.164 1081 Y CA 0.593 58.634 58.100 -0.098 0.000 1.274 1081 Y CB 0.105 38.700 38.460 0.224 0.000 1.097 1081 Y HN 0.115 nan 8.280 nan 0.000 0.523 1082 T N -5.615 108.642 114.554 -0.496 0.000 3.252 1082 T HA 0.132 4.475 4.350 -0.011 0.000 0.286 1082 T C 1.079 175.162 174.700 -1.028 0.000 1.013 1082 T CA 0.018 61.254 62.100 -1.440 0.000 0.914 1082 T CB -0.023 68.079 68.868 -1.277 0.000 1.131 1082 T HN -0.060 nan 8.240 nan 0.000 0.529 1083 T N 2.351 116.598 114.554 -0.512 0.000 2.976 1083 T HA 0.146 4.490 4.350 -0.011 0.000 0.257 1083 T C 0.713 175.293 174.700 -0.200 0.000 1.051 1083 T CA 0.688 62.621 62.100 -0.279 0.000 1.141 1083 T CB -0.013 68.755 68.868 -0.166 0.000 0.881 1083 T HN 0.823 nan 8.240 nan 0.000 0.461 1084 Q N -1.034 118.651 119.800 -0.192 0.000 2.685 1084 Q HA 0.517 4.850 4.340 -0.011 0.000 0.301 1084 Q C -1.866 174.090 176.000 -0.073 0.000 0.924 1084 Q CA -0.974 54.759 55.803 -0.116 0.000 0.755 1084 Q CB 0.768 29.497 28.738 -0.016 0.000 1.470 1084 Q HN 0.074 nan 8.270 nan 0.000 0.434 1085 F N 0.271 120.273 119.950 0.086 0.000 2.443 1085 F HA 0.901 5.421 4.527 -0.012 0.000 0.335 1085 F C 0.068 175.869 175.800 0.001 0.000 1.104 1085 F CA 0.006 58.021 58.000 0.024 0.000 1.013 1085 F CB 2.076 41.005 39.000 -0.119 0.000 1.136 1085 F HN 0.873 nan 8.300 nan 0.000 0.470 1086 A N 1.230 124.173 122.820 0.204 0.000 2.586 1086 A HA 0.703 5.016 4.320 -0.011 0.000 0.291 1086 A C -0.672 176.764 177.584 -0.247 0.000 1.062 1086 A CA -0.321 51.685 52.037 -0.052 0.000 0.666 1086 A CB 0.465 19.498 19.000 0.055 0.000 1.281 1086 A HN 0.996 nan 8.150 nan 0.000 0.421 1087 G N -0.269 107.747 108.800 -1.307 0.000 2.547 1087 G HA2 0.512 4.465 3.960 -0.011 0.000 0.291 1087 G HA3 0.512 4.465 3.960 -0.011 0.000 0.291 1087 G C -0.770 173.821 174.900 -0.514 0.000 1.211 1087 G CA -0.358 44.048 45.100 -1.156 0.000 0.950 1087 G HN 0.638 nan 8.290 nan 0.000 0.504 1088 D N -0.097 120.112 120.400 -0.318 0.000 2.382 1088 D HA 0.322 4.955 4.640 -0.011 0.000 0.240 1088 D C 0.304 176.523 176.300 -0.135 0.000 1.146 1088 D CA 0.734 54.636 54.000 -0.162 0.000 0.897 1088 D CB 1.075 41.785 40.800 -0.150 0.000 1.197 1088 D HN 0.102 nan 8.370 nan 0.000 0.432 1089 M N 1.201 120.683 119.600 -0.198 0.000 2.326 1089 M HA 0.198 4.671 4.480 -0.011 0.000 0.306 1089 M C -0.605 175.564 176.300 -0.218 0.000 1.054 1089 M CA -0.791 54.250 55.300 -0.432 0.000 0.922 1089 M CB 2.319 34.465 32.600 -0.757 0.000 1.632 1089 M HN 0.174 nan 8.290 nan 0.000 0.436 1090 H N 1.699 120.941 119.070 0.287 0.000 2.722 1090 H HA 0.692 5.241 4.556 -0.012 0.000 0.328 1090 H C -0.483 175.105 175.328 0.434 0.000 1.067 1090 H CA -0.053 56.208 56.048 0.355 0.000 1.447 1090 H CB 0.989 30.985 29.762 0.391 0.000 1.469 1090 H HN 0.847 nan 8.280 nan 0.000 0.544 1091 A N 2.548 125.602 122.820 0.390 0.000 2.567 1091 A HA 0.503 4.816 4.320 -0.011 0.000 0.289 1091 A C -1.161 176.548 177.584 0.208 0.000 1.177 1091 A CA -0.744 51.494 52.037 0.335 0.000 0.694 1091 A CB 2.290 21.416 19.000 0.210 0.000 1.292 1091 A HN 0.627 nan 8.150 nan 0.000 0.425 1092 Q N -0.245 119.652 119.800 0.161 0.000 2.285 1092 Q HA 0.550 4.883 4.340 -0.011 0.000 0.269 1092 Q C -2.259 173.809 176.000 0.112 0.000 1.030 1092 Q CA -0.470 55.410 55.803 0.128 0.000 0.788 1092 Q CB 1.791 30.590 28.738 0.102 0.000 1.266 1092 Q HN 0.666 nan 8.270 nan 0.000 0.438 1093 F N 4.810 124.735 119.950 -0.042 0.000 2.293 1093 F HA 0.543 5.065 4.527 -0.009 0.000 0.370 1093 F C 0.703 176.494 175.800 -0.014 0.000 1.090 1093 F CA 0.842 58.792 58.000 -0.083 0.000 1.133 1093 F CB 0.262 39.237 39.000 -0.041 0.000 1.360 1093 F HN 0.829 nan 8.300 nan 0.000 0.489 1094 G N 5.208 113.811 108.800 -0.328 0.000 2.557 1094 G HA2 -0.341 3.612 3.960 -0.011 0.000 0.292 1094 G HA3 -0.341 3.612 3.960 -0.011 0.000 0.292 1094 G C 0.621 175.466 174.900 -0.092 0.000 1.162 1094 G CA 0.491 45.428 45.100 -0.271 0.000 0.964 1094 G HN 0.479 nan 8.290 nan 0.000 0.541 1095 D N 0.982 121.354 120.400 -0.047 0.000 2.398 1095 D HA 0.230 4.863 4.640 -0.011 0.000 0.210 1095 D C 1.031 177.357 176.300 0.044 0.000 1.094 1095 D CA 0.097 54.098 54.000 0.001 0.000 0.839 1095 D CB 0.477 41.276 40.800 -0.002 0.000 0.963 1095 D HN 0.452 nan 8.370 nan 0.000 0.506 1096 I N 1.806 122.427 120.570 0.085 0.000 2.396 1096 I HA 0.061 4.224 4.170 -0.011 0.000 0.289 1096 I C 0.531 176.727 176.117 0.131 0.000 1.056 1096 I CA -0.074 61.301 61.300 0.125 0.000 1.365 1096 I CB 0.640 38.764 38.000 0.206 0.000 1.407 1096 I HN -0.482 nan 8.210 nan 0.000 0.509 1097 K N 7.686 128.148 120.400 0.102 0.000 2.172 1097 K HA 0.688 5.002 4.320 -0.011 0.000 0.276 1097 K C -0.717 175.954 176.600 0.118 0.000 1.013 1097 K CA -0.491 55.863 56.287 0.112 0.000 0.913 1097 K CB 1.402 33.955 32.500 0.089 0.000 1.055 1097 K HN 0.452 nan 8.250 nan 0.000 0.461 1098 L N -1.574 119.737 121.223 0.145 0.000 2.510 1098 L HA 0.655 4.988 4.340 -0.011 0.000 0.252 1098 L C -0.882 176.090 176.870 0.170 0.000 1.091 1098 L CA -0.887 54.031 54.840 0.128 0.000 0.888 1098 L CB 2.192 44.312 42.059 0.103 0.000 1.507 1098 L HN 0.275 nan 8.230 nan 0.000 0.407 1099 T N 1.938 116.560 114.554 0.112 0.000 2.906 1099 T HA 0.503 4.847 4.350 -0.011 0.000 0.302 1099 T C -0.844 173.872 174.700 0.026 0.000 1.002 1099 T CA -0.171 61.966 62.100 0.061 0.000 0.988 1099 T CB 1.086 69.987 68.868 0.055 0.000 0.972 1099 T HN 0.598 nan 8.240 nan 0.000 0.447 1100 L N 4.947 126.187 121.223 0.029 0.000 2.410 1100 L HA 0.391 4.724 4.340 -0.011 0.000 0.273 1100 L C -0.406 176.527 176.870 0.105 0.000 1.144 1100 L CA 0.020 54.915 54.840 0.092 0.000 0.863 1100 L CB 0.081 42.199 42.059 0.098 0.000 1.140 1100 L HN 0.559 nan 8.230 nan 0.000 0.463 1101 L N 5.511 126.854 121.223 0.201 0.000 2.371 1101 L HA 0.420 4.753 4.340 -0.011 0.000 0.272 1101 L C 0.154 177.168 176.870 0.239 0.000 1.124 1101 L CA -0.412 54.567 54.840 0.232 0.000 0.816 1101 L CB 0.832 43.096 42.059 0.342 0.000 1.129 1101 L HN 0.610 nan 8.230 nan 0.000 0.448 1102 Q N 0.646 120.562 119.800 0.193 0.000 2.615 1102 Q HA 0.433 4.766 4.340 -0.011 0.000 0.298 1102 Q C -1.124 175.050 176.000 0.290 0.000 1.023 1102 Q CA -0.693 55.200 55.803 0.149 0.000 0.768 1102 Q CB 2.411 31.145 28.738 -0.006 0.000 1.500 1102 Q HN 0.486 nan 8.270 nan 0.000 0.441 1103 T N 1.319 116.082 114.554 0.349 0.000 2.733 1103 T HA 0.161 4.504 4.350 -0.011 0.000 0.294 1103 T C 0.463 175.449 174.700 0.476 0.000 0.956 1103 T CA -0.383 61.999 62.100 0.469 0.000 0.987 1103 T CB 0.443 69.696 68.868 0.642 0.000 0.920 1103 T HN 0.482 nan 8.240 nan 0.000 0.470 1104 W N 3.990 125.334 121.300 0.073 0.000 2.476 1104 W HA 0.012 4.665 4.660 -0.012 0.000 0.281 1104 W C 0.418 176.751 176.519 -0.310 0.000 1.230 1104 W CA 0.542 57.818 57.345 -0.114 0.000 1.287 1104 W CB 0.355 29.712 29.460 -0.171 0.000 1.108 1104 W HN 0.723 nan 8.180 nan 0.000 0.567 1105 S N -2.050 113.425 115.700 -0.375 0.000 2.655 1105 S HA 0.139 4.602 4.470 -0.011 0.000 0.266 1105 S C 0.214 174.428 174.600 -0.643 0.000 1.149 1105 S CA -0.682 56.822 58.200 -1.160 0.000 0.818 1105 S CB 1.378 64.114 63.200 -0.773 0.000 1.130 1105 S HN 0.114 nan 8.310 nan 0.000 0.476 1106 E N 0.548 120.354 120.200 -0.656 0.000 2.085 1106 E HA -0.195 4.148 4.350 -0.011 0.000 0.194 1106 E C 1.157 177.763 176.600 0.011 0.000 0.994 1106 E CA 1.786 58.098 56.400 -0.147 0.000 0.801 1106 E CB -0.260 29.351 29.700 -0.149 0.000 0.743 1106 E HN 0.732 nan 8.360 nan 0.000 0.453 1107 D N 0.338 120.693 120.400 -0.075 0.000 2.144 1107 D HA -0.177 4.456 4.640 -0.011 0.000 0.199 1107 D C 1.657 177.985 176.300 0.046 0.000 0.984 1107 D CA 1.279 55.273 54.000 -0.011 0.000 0.834 1107 D CB -0.005 40.766 40.800 -0.049 0.000 0.955 1107 D HN 0.018 nan 8.370 nan 0.000 0.465 1108 D N -1.365 119.072 120.400 0.061 0.000 2.219 1108 D HA -0.180 4.454 4.640 -0.011 0.000 0.205 1108 D C 1.610 178.021 176.300 0.185 0.000 0.970 1108 D CA 0.484 54.557 54.000 0.122 0.000 0.851 1108 D CB -0.266 40.645 40.800 0.184 0.000 0.943 1108 D HN 0.201 nan 8.370 nan 0.000 0.488 1109 F N 1.441 121.445 119.950 0.090 0.000 2.202 1109 F HA -0.059 4.462 4.527 -0.011 0.000 0.301 1109 F C 2.027 177.856 175.800 0.049 0.000 1.082 1109 F CA 1.231 59.310 58.000 0.131 0.000 1.313 1109 F CB -0.127 39.026 39.000 0.254 0.000 1.024 1109 F HN -0.085 nan 8.300 nan 0.000 0.495 1110 R N -0.366 120.146 120.500 0.020 0.000 2.096 1110 R HA -0.150 4.183 4.340 -0.011 0.000 0.235 1110 R C 2.435 178.654 176.300 -0.135 0.000 1.127 1110 R CA 1.404 57.447 56.100 -0.094 0.000 0.968 1110 R CB -0.510 29.779 30.300 -0.019 0.000 0.861 1110 R HN 0.266 nan 8.270 nan 0.000 0.440 1111 R N 1.038 121.492 120.500 -0.076 0.000 2.081 1111 R HA -0.109 4.225 4.340 -0.011 0.000 0.235 1111 R C 2.082 178.297 176.300 -0.142 0.000 1.131 1111 R CA 1.356 57.407 56.100 -0.080 0.000 0.960 1111 R CB -0.209 30.073 30.300 -0.030 0.000 0.856 1111 R HN 0.042 nan 8.270 nan 0.000 0.436 1112 V N 1.619 121.426 119.914 -0.179 0.000 2.252 1112 V HA -0.312 3.801 4.120 -0.011 0.000 0.249 1112 V C 2.425 178.278 176.094 -0.402 0.000 1.056 1112 V CA 2.159 64.275 62.300 -0.308 0.000 1.022 1112 V CB -0.584 31.021 31.823 -0.363 0.000 0.641 1112 V HN 0.487 nan 8.190 nan 0.000 0.445 1113 Q N -0.552 118.956 119.800 -0.487 0.000 2.119 1113 Q HA -0.253 4.080 4.340 -0.011 0.000 0.201 1113 Q C 2.321 178.161 176.000 -0.267 0.000 0.972 1113 Q CA 1.696 57.246 55.803 -0.422 0.000 0.847 1113 Q CB -0.197 28.245 28.738 -0.492 0.000 0.903 1113 Q HN 0.786 nan 8.270 nan 0.000 0.433 1114 E N 0.908 120.979 120.200 -0.215 0.000 2.106 1114 E HA -0.198 4.146 4.350 -0.011 0.000 0.192 1114 E C 1.515 178.025 176.600 -0.150 0.000 0.984 1114 E CA 1.037 57.347 56.400 -0.150 0.000 0.806 1114 E CB 0.161 29.795 29.700 -0.111 0.000 0.750 1114 E HN 0.270 nan 8.360 nan 0.000 0.458 1115 N N 0.582 119.185 118.700 -0.162 0.000 2.188 1115 N HA -0.107 4.626 4.740 -0.011 0.000 0.184 1115 N C 1.968 177.354 175.510 -0.207 0.000 1.018 1115 N CA 0.833 53.792 53.050 -0.151 0.000 0.858 1115 N CB -0.229 38.186 38.487 -0.120 0.000 0.989 1115 N HN 0.240 nan 8.380 nan 0.000 0.426 1116 L N 0.578 121.655 121.223 -0.244 0.000 2.046 1116 L HA -0.078 4.255 4.340 -0.011 0.000 0.208 1116 L C 2.106 178.811 176.870 -0.275 0.000 1.077 1116 L CA 0.913 55.593 54.840 -0.266 0.000 0.747 1116 L CB -0.380 41.525 42.059 -0.257 0.000 0.896 1116 L HN 0.105 nan 8.230 nan 0.000 0.432 1117 I N -0.205 120.221 120.570 -0.240 0.000 2.226 1117 I HA -0.212 3.951 4.170 -0.011 0.000 0.245 1117 I C 2.644 178.609 176.117 -0.254 0.000 1.100 1117 I CA 1.446 62.600 61.300 -0.243 0.000 1.374 1117 I CB -0.877 37.036 38.000 -0.145 0.000 1.057 1117 I HN 0.276 nan 8.210 nan 0.000 0.413 1118 G N -0.397 108.293 108.800 -0.182 0.000 2.440 1118 G HA2 -0.300 3.653 3.960 -0.011 0.000 0.218 1118 G HA3 -0.300 3.653 3.960 -0.011 0.000 0.218 1118 G C 1.623 176.427 174.900 -0.160 0.000 1.154 1118 G CA 0.929 45.944 45.100 -0.141 0.000 0.767 1118 G HN 0.470 nan 8.290 nan 0.000 0.552 1119 H N 0.232 119.103 119.070 -0.331 0.000 2.326 1119 H HA 0.084 4.633 4.556 -0.011 0.000 0.301 1119 H C 2.655 177.748 175.328 -0.392 0.000 1.081 1119 H CA 0.976 56.790 56.048 -0.389 0.000 1.334 1119 H CB -0.019 29.349 29.762 -0.657 0.000 1.385 1119 H HN 0.278 nan 8.280 nan 0.000 0.504 1120 L N 0.331 121.181 121.223 -0.621 0.000 2.079 1120 L HA -0.180 4.153 4.340 -0.011 0.000 0.210 1120 L C 2.775 179.176 176.870 -0.782 0.000 1.081 1120 L CA 0.810 55.115 54.840 -0.892 0.000 0.752 1120 L CB -0.250 40.992 42.059 -1.361 0.000 0.896 1120 L HN 0.157 nan 8.230 nan 0.000 0.433 1121 V N -0.880 118.717 119.914 -0.528 0.000 2.358 1121 V HA -0.256 3.857 4.120 -0.011 0.000 0.246 1121 V C 2.495 178.531 176.094 -0.097 0.000 1.047 1121 V CA 2.263 64.467 62.300 -0.161 0.000 1.035 1121 V CB -0.555 31.227 31.823 -0.067 0.000 0.658 1121 V HN 0.458 nan 8.190 nan 0.000 0.452 1122 T N -0.715 113.750 114.554 -0.148 0.000 2.821 1122 T HA -0.202 4.141 4.350 -0.011 0.000 0.267 1122 T C 1.924 176.559 174.700 -0.110 0.000 1.046 1122 T CA 1.323 63.367 62.100 -0.093 0.000 1.139 1122 T CB -0.184 68.646 68.868 -0.063 0.000 0.871 1122 T HN 0.528 nan 8.240 nan 0.000 0.454 1123 Q N 0.540 120.209 119.800 -0.218 0.000 2.084 1123 Q HA -0.131 4.202 4.340 -0.011 0.000 0.202 1123 Q C 2.394 178.353 176.000 -0.069 0.000 0.978 1123 Q CA 1.288 56.979 55.803 -0.187 0.000 0.844 1123 Q CB -0.172 28.371 28.738 -0.325 0.000 0.898 1123 Q HN 0.230 nan 8.270 nan 0.000 0.426 1124 K N 1.413 121.805 120.400 -0.013 0.000 2.063 1124 K HA -0.195 4.118 4.320 -0.011 0.000 0.208 1124 K C 1.899 178.522 176.600 0.039 0.000 1.048 1124 K CA 1.536 57.877 56.287 0.090 0.000 0.928 1124 K CB -0.204 32.453 32.500 0.262 0.000 0.713 1124 K HN 0.031 nan 8.250 nan 0.000 0.442 1125 R N 0.041 120.552 120.500 0.020 0.000 2.083 1125 R HA -0.065 4.268 4.340 -0.011 0.000 0.237 1125 R C 1.547 177.848 176.300 0.002 0.000 1.137 1125 R CA 1.782 57.888 56.100 0.009 0.000 0.951 1125 R CB -0.231 30.070 30.300 0.001 0.000 0.851 1125 R HN 0.267 nan 8.270 nan 0.000 0.434 1126 L N 1.149 122.368 121.223 -0.006 0.000 2.611 1126 L HA 0.144 4.477 4.340 -0.011 0.000 0.229 1126 L C -0.015 176.854 176.870 -0.002 0.000 1.137 1126 L CA -0.039 54.798 54.840 -0.004 0.000 0.901 1126 L CB 0.206 42.262 42.059 -0.005 0.000 1.098 1126 L HN 0.162 nan 8.230 nan 0.000 0.456 1127 K N -0.193 120.207 120.400 0.000 0.000 3.192 1127 K HA -0.149 4.165 4.320 -0.011 0.000 0.278 1127 K C -0.357 176.243 176.600 0.000 0.000 1.164 1127 K CA 0.705 56.994 56.287 0.003 0.000 0.816 1127 K CB -2.449 30.053 32.500 0.002 0.000 1.256 1127 K HN 0.359 nan 8.250 nan 0.000 0.497 1128 L N 0.952 122.169 121.223 -0.010 0.000 2.334 1128 L HA 0.372 4.706 4.340 -0.011 0.000 0.277 1128 L C -1.778 175.083 176.870 -0.015 0.000 1.075 1128 L CA -2.249 52.583 54.840 -0.014 0.000 0.804 1128 L CB 0.490 42.533 42.059 -0.026 0.000 1.174 1128 L HN -0.216 nan 8.230 nan 0.000 0.438 1129 P HA 0.081 nan 4.420 nan 0.000 0.268 1129 P C -2.446 174.844 177.300 -0.017 0.000 1.205 1129 P CA -0.889 62.212 63.100 0.001 0.000 0.771 1129 P CB -0.117 31.587 31.700 0.007 0.000 0.858 1130 P HA 0.055 nan 4.420 nan 0.000 0.271 1130 P C -0.646 176.635 177.300 -0.030 0.000 1.216 1130 P CA 0.307 63.386 63.100 -0.036 0.000 0.771 1130 P CB 0.521 32.245 31.700 0.040 0.000 0.864 1131 T N 0.474 114.997 114.554 -0.051 0.000 2.864 1131 T HA 0.709 5.052 4.350 -0.011 0.000 0.299 1131 T C -0.830 173.879 174.700 0.016 0.000 1.166 1131 T CA -0.880 61.230 62.100 0.017 0.000 1.007 1131 T CB 1.103 70.037 68.868 0.112 0.000 1.219 1131 T HN 0.186 nan 8.240 nan 0.000 0.506 1132 L N 1.713 122.955 121.223 0.032 0.000 2.406 1132 L HA 0.497 4.830 4.340 -0.011 0.000 0.270 1132 L C -0.295 176.651 176.870 0.126 0.000 0.982 1132 L CA -0.898 53.956 54.840 0.022 0.000 0.843 1132 L CB 1.386 43.453 42.059 0.013 0.000 1.225 1132 L HN 0.704 nan 8.230 nan 0.000 0.412 1133 F N 3.988 123.921 119.950 -0.030 0.000 2.629 1133 F HA -0.007 4.514 4.527 -0.011 0.000 0.369 1133 F C 1.488 177.285 175.800 -0.005 0.000 1.125 1133 F CA -0.037 57.920 58.000 -0.071 0.000 1.330 1133 F CB 0.799 39.742 39.000 -0.095 0.000 1.071 1133 F HN 0.585 nan 8.300 nan 0.000 0.595 1134 I N -0.541 120.063 120.570 0.056 0.000 4.864 1134 I HA 0.566 4.730 4.170 -0.011 0.000 0.337 1134 I C -0.034 176.087 176.117 0.006 0.000 1.283 1134 I CA -0.138 61.099 61.300 -0.105 0.000 1.350 1134 I CB 0.824 38.416 38.000 -0.680 0.000 1.412 1134 I HN 0.391 nan 8.210 nan 0.000 0.487 1135 A N 1.397 124.180 122.820 -0.063 0.000 2.605 1135 A HA 0.685 4.998 4.320 -0.011 0.000 0.294 1135 A C -0.289 177.202 177.584 -0.155 0.000 1.062 1135 A CA 0.003 52.008 52.037 -0.053 0.000 0.682 1135 A CB 0.946 19.933 19.000 -0.021 0.000 1.278 1135 A HN 0.276 nan 8.150 nan 0.000 0.410 1136 T N -0.555 113.934 114.554 -0.107 0.000 2.944 1136 T HA 0.796 5.139 4.350 -0.011 0.000 0.284 1136 T C -0.307 174.353 174.700 -0.066 0.000 1.010 1136 T CA -0.594 61.418 62.100 -0.147 0.000 1.025 1136 T CB 0.844 69.648 68.868 -0.108 0.000 1.079 1136 T HN 0.512 nan 8.240 nan 0.000 0.516 1137 L N 0.614 121.796 121.223 -0.068 0.000 2.260 1137 L HA 0.569 4.902 4.340 -0.011 0.000 0.265 1137 L C 1.755 178.628 176.870 0.005 0.000 1.015 1137 L CA -0.762 54.068 54.840 -0.017 0.000 0.826 1137 L CB 1.163 43.204 42.059 -0.031 0.000 1.373 1137 L HN 0.926 nan 8.230 nan 0.000 0.450 1138 E N 0.580 120.794 120.200 0.022 0.000 2.070 1138 E HA -0.162 4.182 4.350 -0.011 0.000 0.197 1138 E C 0.331 176.937 176.600 0.009 0.000 1.004 1138 E CA 1.478 57.892 56.400 0.024 0.000 0.805 1138 E CB 0.059 29.774 29.700 0.026 0.000 0.744 1138 E HN 0.516 nan 8.360 nan 0.000 0.451 1139 E N 0.016 120.216 120.200 -0.001 0.000 2.254 1139 E HA 0.111 4.454 4.350 -0.011 0.000 0.258 1139 E C -0.212 176.374 176.600 -0.023 0.000 1.033 1139 E CA -0.330 56.066 56.400 -0.007 0.000 0.893 1139 E CB 0.519 30.216 29.700 -0.004 0.000 1.204 1139 E HN 0.256 nan 8.360 nan 0.000 0.425 1140 E N 0.367 120.554 120.200 -0.022 0.000 2.419 1140 E HA 0.106 4.449 4.350 -0.011 0.000 0.190 1140 E C 0.909 177.488 176.600 -0.035 0.000 1.040 1140 E CA -0.141 56.237 56.400 -0.036 0.000 0.900 1140 E CB 0.119 29.805 29.700 -0.023 0.000 1.054 1140 E HN 0.181 nan 8.360 nan 0.000 0.462 1141 L N 0.975 122.181 121.223 -0.028 0.000 2.307 1141 L HA 0.104 4.438 4.340 -0.011 0.000 0.211 1141 L C 0.349 177.201 176.870 -0.031 0.000 1.099 1141 L CA 1.286 56.114 54.840 -0.019 0.000 0.816 1141 L CB 0.187 42.241 42.059 -0.008 0.000 0.952 1141 L HN 0.021 nan 8.230 nan 0.000 0.455 1142 E N -2.024 118.142 120.200 -0.057 0.000 2.416 1142 E HA 0.676 5.019 4.350 -0.011 0.000 0.273 1142 E C -1.314 175.193 176.600 -0.156 0.000 0.935 1142 E CA -0.806 55.546 56.400 -0.079 0.000 0.784 1142 E CB 2.643 32.314 29.700 -0.049 0.000 1.301 1142 E HN -0.169 nan 8.360 nan 0.000 0.454 1143 V N -2.233 117.556 119.914 -0.209 0.000 3.206 1143 V HA 0.623 4.736 4.120 -0.011 0.000 0.305 1143 V C -1.018 174.922 176.094 -0.256 0.000 1.257 1143 V CA -1.028 61.067 62.300 -0.341 0.000 1.057 1143 V CB 1.531 32.889 31.823 -0.774 0.000 1.075 1143 V HN 0.646 nan 8.190 nan 0.000 0.443 1144 I N 1.920 122.328 120.570 -0.271 0.000 2.377 1144 I HA 0.725 4.888 4.170 -0.011 0.000 0.293 1144 I C 0.132 176.091 176.117 -0.263 0.000 0.987 1144 I CA 0.085 61.220 61.300 -0.274 0.000 1.185 1144 I CB 1.804 39.614 38.000 -0.317 0.000 1.341 1144 I HN 0.857 nan 8.210 nan 0.000 0.455 1145 S N 4.201 119.760 115.700 -0.234 0.000 2.732 1145 S HA 0.562 5.025 4.470 -0.011 0.000 0.293 1145 S C -0.802 173.654 174.600 -0.240 0.000 1.159 1145 S CA -0.683 57.432 58.200 -0.142 0.000 0.847 1145 S CB 2.390 65.632 63.200 0.071 0.000 1.169 1145 S HN 0.246 nan 8.310 nan 0.000 0.501 1146 V N 1.339 121.148 119.914 -0.176 0.000 2.347 1146 V HA 0.251 4.365 4.120 -0.011 0.000 0.280 1146 V C -0.318 175.723 176.094 -0.089 0.000 1.021 1146 V CA -0.653 61.538 62.300 -0.180 0.000 0.847 1146 V CB 0.693 32.410 31.823 -0.176 0.000 0.990 1146 V HN 1.027 nan 8.190 nan 0.000 0.444 1147 c N 4.985 123.536 118.600 -0.082 0.000 2.619 1147 c HA 0.060 4.623 4.570 -0.011 0.000 0.389 1147 c C 2.053 176.130 174.090 -0.022 0.000 1.314 1147 c CA -0.214 56.094 56.329 -0.036 0.000 1.678 1147 c CB -1.068 41.425 42.510 -0.028 0.000 2.398 1147 c HN 1.000 nan 8.230 nan 0.000 0.582 1148 N N 2.228 120.924 118.700 -0.007 0.000 2.364 1148 N HA -0.057 4.676 4.740 -0.011 0.000 0.183 1148 N C 1.523 177.044 175.510 0.018 0.000 1.022 1148 N CA 1.134 54.189 53.050 0.008 0.000 0.883 1148 N CB -0.029 38.470 38.487 0.020 0.000 0.965 1148 N HN 0.783 nan 8.380 nan 0.000 0.438 1149 L N -0.892 120.341 121.223 0.016 0.000 2.217 1149 L HA -0.067 4.266 4.340 -0.011 0.000 0.211 1149 L C 1.834 178.715 176.870 0.018 0.000 1.107 1149 L CA 1.341 56.192 54.840 0.019 0.000 0.783 1149 L CB -0.164 41.905 42.059 0.017 0.000 0.919 1149 L HN 0.351 nan 8.230 nan 0.000 0.442 1150 S N -2.910 112.799 115.700 0.014 0.000 2.619 1150 S HA 0.265 4.729 4.470 -0.011 0.000 0.238 1150 S C 1.420 176.027 174.600 0.011 0.000 1.068 1150 S CA 0.429 58.639 58.200 0.017 0.000 0.926 1150 S CB 1.316 64.531 63.200 0.025 0.000 0.864 1150 S HN 0.368 nan 8.310 nan 0.000 0.493 1151 G N 1.394 110.191 108.800 -0.004 0.000 2.176 1151 G HA2 -0.207 3.746 3.960 -0.011 0.000 0.232 1151 G HA3 -0.207 3.746 3.960 -0.011 0.000 0.232 1151 G C -0.196 174.675 174.900 -0.049 0.000 0.986 1151 G CA 0.092 45.180 45.100 -0.019 0.000 0.643 1151 G HN 0.595 nan 8.290 nan 0.000 0.522 1152 E N -0.073 120.102 120.200 -0.041 0.000 2.392 1152 E HA 0.412 4.756 4.350 -0.011 0.000 0.259 1152 E C 0.172 176.661 176.600 -0.185 0.000 1.108 1152 E CA -0.265 56.089 56.400 -0.077 0.000 0.916 1152 E CB 1.607 31.308 29.700 0.001 0.000 0.989 1152 E HN 0.108 nan 8.360 nan 0.000 0.432 1153 V N 2.157 121.886 119.914 -0.308 0.000 2.432 1153 V HA 0.148 4.261 4.120 -0.011 0.000 0.275 1153 V C 0.231 176.065 176.094 -0.432 0.000 1.043 1153 V CA -0.542 61.472 62.300 -0.476 0.000 0.925 1153 V CB 0.330 31.686 31.823 -0.778 0.000 0.985 1153 V HN 0.823 nan 8.190 nan 0.000 0.466 1154 c N 3.146 121.540 118.600 -0.343 0.000 2.712 1154 c HA 0.746 5.309 4.570 -0.011 0.000 0.308 1154 c C -0.395 173.573 174.090 -0.204 0.000 1.201 1154 c CA -1.575 54.620 56.329 -0.223 0.000 1.554 1154 c CB 1.198 43.643 42.510 -0.110 0.000 2.117 1154 c HN 0.896 nan 8.230 nan 0.000 0.480 1155 K N 1.722 122.042 120.400 -0.133 0.000 2.263 1155 K HA 0.296 4.609 4.320 -0.011 0.000 0.282 1155 K C -0.089 176.479 176.600 -0.054 0.000 1.089 1155 K CA 0.211 56.438 56.287 -0.101 0.000 0.907 1155 K CB 0.464 32.933 32.500 -0.052 0.000 1.148 1155 K HN 0.904 nan 8.250 nan 0.000 0.470 1156 E N 3.171 123.340 120.200 -0.052 0.000 2.200 1156 E HA 0.113 4.457 4.350 -0.011 0.000 0.283 1156 E C -1.047 175.554 176.600 0.002 0.000 1.015 1156 E CA -0.521 55.880 56.400 0.002 0.000 0.819 1156 E CB 1.072 30.811 29.700 0.066 0.000 1.081 1156 E HN 0.451 nan 8.360 nan 0.000 0.397 1157 T N 5.699 120.266 114.554 0.022 0.000 2.738 1157 T HA 0.244 4.587 4.350 -0.011 0.000 0.298 1157 T C 0.347 175.076 174.700 0.050 0.000 0.962 1157 T CA -0.500 61.612 62.100 0.020 0.000 0.972 1157 T CB 0.072 68.951 68.868 0.018 0.000 0.928 1157 T HN 0.428 nan 8.240 nan 0.000 0.474 1158 L N 2.666 123.921 121.223 0.054 0.000 2.559 1158 L HA 0.196 4.529 4.340 -0.011 0.000 0.282 1158 L C 1.644 178.561 176.870 0.078 0.000 1.232 1158 L CA 0.534 55.435 54.840 0.101 0.000 0.885 1158 L CB -0.142 41.967 42.059 0.083 0.000 1.131 1158 L HN 1.010 nan 8.230 nan 0.000 0.498 1159 G N 1.428 110.283 108.800 0.091 0.000 2.162 1159 G HA2 -0.281 3.672 3.960 -0.011 0.000 0.260 1159 G HA3 -0.281 3.672 3.960 -0.011 0.000 0.260 1159 G C 0.235 175.159 174.900 0.039 0.000 0.976 1159 G CA 0.434 45.568 45.100 0.056 0.000 0.655 1159 G HN 0.914 nan 8.290 nan 0.000 0.533 1160 T N -4.030 110.550 114.554 0.043 0.000 2.864 1160 T HA 0.715 5.058 4.350 -0.011 0.000 0.289 1160 T C 0.822 175.540 174.700 0.030 0.000 1.082 1160 T CA -0.507 61.611 62.100 0.030 0.000 1.009 1160 T CB 1.491 70.374 68.868 0.026 0.000 1.234 1160 T HN 0.053 nan 8.240 nan 0.000 0.526 1161 R N -0.077 120.436 120.500 0.022 0.000 2.334 1161 R HA 0.211 4.545 4.340 -0.011 0.000 0.220 1161 R C 0.461 176.774 176.300 0.021 0.000 0.917 1161 R CA -0.214 55.898 56.100 0.019 0.000 1.073 1161 R CB -0.097 30.211 30.300 0.014 0.000 1.056 1161 R HN 0.528 nan 8.270 nan 0.000 0.506 1162 K N 1.802 122.217 120.400 0.024 0.000 2.316 1162 K HA 0.139 4.452 4.320 -0.011 0.000 0.289 1162 K C -0.686 175.928 176.600 0.023 0.000 1.070 1162 K CA -0.228 56.073 56.287 0.022 0.000 0.928 1162 K CB 0.515 33.028 32.500 0.021 0.000 1.039 1162 K HN -0.234 nan 8.250 nan 0.000 0.480 1163 R N 2.371 122.883 120.500 0.021 0.000 2.521 1163 R HA 0.152 4.485 4.340 -0.011 0.000 0.295 1163 R C -1.029 175.283 176.300 0.021 0.000 1.183 1163 R CA -0.577 55.531 56.100 0.014 0.000 0.957 1163 R CB 1.596 31.904 30.300 0.013 0.000 1.171 1163 R HN 0.722 nan 8.270 nan 0.000 0.494 1164 T N -1.536 113.030 114.554 0.019 0.000 2.889 1164 T HA 0.234 4.577 4.350 -0.011 0.000 0.291 1164 T C 0.197 174.930 174.700 0.055 0.000 0.995 1164 T CA -0.644 61.485 62.100 0.048 0.000 1.092 1164 T CB 0.921 69.819 68.868 0.050 0.000 0.954 1164 T HN 0.617 nan 8.240 nan 0.000 0.506 1165 H N 2.064 121.135 119.070 0.002 0.000 2.964 1165 H HA 0.259 4.808 4.556 -0.012 0.000 0.328 1165 H C 0.397 175.744 175.328 0.033 0.000 1.030 1165 H CA 0.058 56.108 56.048 0.003 0.000 1.445 1165 H CB 0.252 30.025 29.762 0.018 0.000 1.449 1165 H HN 0.645 nan 8.280 nan 0.000 0.581 1166 L N 3.516 124.474 121.223 -0.441 0.000 2.600 1166 L HA 0.487 4.821 4.340 -0.011 0.000 0.213 1166 L C 0.344 177.092 176.870 -0.204 0.000 1.045 1166 L CA 0.513 55.241 54.840 -0.187 0.000 0.863 1166 L CB 0.244 42.132 42.059 -0.286 0.000 1.189 1166 L HN 0.685 nan 8.230 nan 0.000 0.484 1167 A N -1.272 121.229 122.820 -0.531 0.000 2.594 1167 A HA 0.488 4.801 4.320 -0.011 0.000 0.295 1167 A C 0.310 177.752 177.584 -0.237 0.000 1.071 1167 A CA -0.290 51.619 52.037 -0.214 0.000 0.685 1167 A CB 1.332 20.350 19.000 0.030 0.000 1.285 1167 A HN -0.055 nan 8.150 nan 0.000 0.405 1168 S N 0.412 116.147 115.700 0.059 0.000 2.447 1168 S HA -0.026 4.438 4.470 -0.011 0.000 0.233 1168 S C 0.586 175.213 174.600 0.045 0.000 1.006 1168 S CA 1.581 59.863 58.200 0.138 0.000 0.957 1168 S CB -0.602 62.693 63.200 0.157 0.000 0.773 1168 S HN 1.032 nan 8.310 nan 0.000 0.507 1169 N N -1.518 117.188 118.700 0.009 0.000 3.185 1169 N HA 0.224 4.958 4.740 -0.011 0.000 0.238 1169 N C -0.118 175.386 175.510 -0.011 0.000 1.451 1169 N CA -0.765 52.280 53.050 -0.008 0.000 0.888 1169 N CB 0.019 38.520 38.487 0.023 0.000 1.413 1169 N HN -0.164 nan 8.380 nan 0.000 0.511 1170 L N 0.342 121.546 121.223 -0.031 0.000 2.012 1170 L HA 0.126 4.459 4.340 -0.011 0.000 0.210 1170 L C 2.221 179.139 176.870 0.080 0.000 1.073 1170 L CA 2.653 57.481 54.840 -0.019 0.000 0.748 1170 L CB -1.425 40.599 42.059 -0.057 0.000 0.891 1170 L HN 0.882 nan 8.230 nan 0.000 0.431 1171 A N -0.720 122.144 122.820 0.073 0.000 1.883 1171 A HA -0.295 4.018 4.320 -0.011 0.000 0.217 1171 A C 2.301 179.941 177.584 0.093 0.000 1.186 1171 A CA 1.869 53.958 52.037 0.087 0.000 0.624 1171 A CB -0.789 18.254 19.000 0.072 0.000 0.822 1171 A HN 0.639 nan 8.150 nan 0.000 0.444 1172 E N -1.360 118.897 120.200 0.096 0.000 2.085 1172 E HA -0.243 4.101 4.350 -0.011 0.000 0.194 1172 E C 1.802 178.489 176.600 0.145 0.000 0.994 1172 E CA 1.583 58.050 56.400 0.111 0.000 0.801 1172 E CB -0.354 29.413 29.700 0.111 0.000 0.743 1172 E HN 0.571 nan 8.360 nan 0.000 0.453 1173 F N 1.398 121.329 119.950 -0.032 0.000 2.075 1173 F HA -0.120 4.402 4.527 -0.009 0.000 0.297 1173 F C 1.965 177.731 175.800 -0.057 0.000 1.113 1173 F CA 1.503 59.439 58.000 -0.107 0.000 1.218 1173 F CB -0.331 38.481 39.000 -0.314 0.000 0.984 1173 F HN 0.003 nan 8.300 nan 0.000 0.472 1174 L N 0.369 121.546 121.223 -0.076 0.000 2.079 1174 L HA -0.283 4.050 4.340 -0.011 0.000 0.210 1174 L C 2.130 178.952 176.870 -0.081 0.000 1.081 1174 L CA 1.374 56.120 54.840 -0.156 0.000 0.752 1174 L CB -0.925 41.167 42.059 0.054 0.000 0.896 1174 L HN 0.200 nan 8.230 nan 0.000 0.433 1175 N N -0.129 118.579 118.700 0.014 0.000 2.381 1175 N HA -0.166 4.567 4.740 -0.011 0.000 0.182 1175 N C 1.687 177.221 175.510 0.040 0.000 1.025 1175 N CA 0.985 54.070 53.050 0.058 0.000 0.888 1175 N CB -0.079 38.450 38.487 0.069 0.000 0.965 1175 N HN 0.518 nan 8.380 nan 0.000 0.438 1176 Q N -0.122 119.679 119.800 0.003 0.000 2.425 1176 Q HA 0.183 4.516 4.340 -0.011 0.000 0.204 1176 Q C 0.090 176.078 176.000 -0.020 0.000 0.933 1176 Q CA -0.021 55.793 55.803 0.019 0.000 0.939 1176 Q CB 0.468 29.284 28.738 0.129 0.000 1.044 1176 Q HN 0.307 nan 8.270 nan 0.000 0.513 1177 L N 1.721 122.870 121.223 -0.123 0.000 2.416 1177 L HA 0.150 4.483 4.340 -0.011 0.000 0.272 1177 L C -0.073 176.882 176.870 0.142 0.000 1.161 1177 L CA 0.288 55.041 54.840 -0.145 0.000 0.845 1177 L CB 0.530 42.207 42.059 -0.636 0.000 1.119 1177 L HN -0.091 nan 8.230 nan 0.000 0.464 1178 K N 4.034 124.541 120.400 0.179 0.000 2.292 1178 K HA 0.431 4.744 4.320 -0.011 0.000 0.257 1178 K C -2.472 174.344 176.600 0.360 0.000 0.940 1178 K CA -1.876 54.555 56.287 0.239 0.000 0.811 1178 K CB 1.704 34.274 32.500 0.117 0.000 1.120 1178 K HN 0.214 nan 8.250 nan 0.000 0.428 1179 P HA -0.020 nan 4.420 nan 0.000 0.267 1179 P C -1.234 176.241 177.300 0.292 0.000 1.200 1179 P CA -0.327 63.044 63.100 0.452 0.000 0.772 1179 P CB 0.457 32.310 31.700 0.255 0.000 0.855 1180 L N 3.770 125.211 121.223 0.364 0.000 2.376 1180 L HA 0.397 4.730 4.340 -0.011 0.000 0.275 1180 L C -1.222 175.760 176.870 0.187 0.000 0.987 1180 L CA -0.380 54.594 54.840 0.224 0.000 0.828 1180 L CB 0.885 43.089 42.059 0.240 0.000 1.249 1180 L HN 0.101 nan 8.230 nan 0.000 0.409 1181 L N 0.000 121.224 121.223 0.002 0.000 2.949 1181 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 1181 L CA 0.000 54.775 54.840 -0.108 0.000 0.813 1181 L CB 0.000 41.879 42.059 -0.300 0.000 0.961 1181 L HN 0.000 nan 8.230 nan 0.000 0.502