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 1ha5_1_A DATA FIRST_RESID 1003 DATA SEQUENCE DPDPSQLHRS SLVKNLQNIY FLYEGDPVTH ENVKSVDQLL SHDLIYNVSG DATA SEQUENCE PNYDKLKTEL KNQEMATLFK DKNVDIYGVE YYHLCYLCEN AERSACIYGG DATA SEQUENCE VTNHAGNHLE IPKKIVVKVS IDGIQSLSFD IETNKKMVTA QELDYKVRKY DATA SEQUENCE LTDNKQLYTN GPSKYETGYI KFIPKNKESF WFDFFPEPEF TQSKYLMIYK DATA SEQUENCE DNETLDSNTS QIEVYLTT 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 1003 D HA 0.000 nan 4.640 nan 0.000 0.175 1003 D C 0.000 175.954 176.300 -0.576 0.000 2.045 1003 D CA 0.000 53.775 54.000 -0.376 0.000 0.868 1003 D CB 0.000 40.567 40.800 -0.388 0.000 0.688 1004 P HA 0.515 nan 4.420 nan 0.000 0.292 1004 P C -1.194 175.710 177.300 -0.660 0.000 1.283 1004 P CA -0.218 62.208 63.100 -1.124 0.000 0.835 1004 P CB 0.743 31.087 31.700 -2.260 0.000 1.017 1005 D N 2.539 122.709 120.400 -0.383 0.000 2.217 1005 D HA 0.309 4.949 4.640 0.000 0.000 0.248 1005 D C -1.890 174.307 176.300 -0.170 0.000 1.008 1005 D CA -1.872 51.992 54.000 -0.226 0.000 0.914 1005 D CB 0.531 41.251 40.800 -0.133 0.000 1.182 1005 D HN 0.173 nan 8.370 nan 0.000 0.451 1006 P HA -0.198 nan 4.420 nan 0.000 0.218 1006 P C 1.653 178.943 177.300 -0.016 0.000 1.147 1006 P CA 2.368 65.442 63.100 -0.044 0.000 0.827 1006 P CB 0.264 31.950 31.700 -0.024 0.000 0.778 1007 S N -2.162 113.525 115.700 -0.022 0.000 2.528 1007 S HA -0.006 4.464 4.470 0.000 0.000 0.219 1007 S C 1.657 176.274 174.600 0.027 0.000 0.985 1007 S CA 0.176 58.383 58.200 0.011 0.000 0.914 1007 S CB -0.671 62.534 63.200 0.007 0.000 0.776 1007 S HN 0.248 nan 8.310 nan 0.000 0.526 1008 Q N 0.407 120.200 119.800 -0.012 0.000 2.392 1008 Q HA 0.350 4.690 4.340 0.000 0.000 0.203 1008 Q C -0.144 175.872 176.000 0.026 0.000 0.917 1008 Q CA 0.150 55.962 55.803 0.015 0.000 0.939 1008 Q CB 0.096 28.817 28.738 -0.028 0.000 1.063 1008 Q HN 0.517 nan 8.270 nan 0.000 0.516 1009 L N 1.254 122.486 121.223 0.014 0.000 2.312 1009 L HA 0.272 4.612 4.340 0.000 0.000 0.281 1009 L C -0.078 176.909 176.870 0.194 0.000 1.070 1009 L CA -0.520 54.363 54.840 0.072 0.000 0.805 1009 L CB 0.928 43.035 42.059 0.079 0.000 1.174 1009 L HN 0.170 nan 8.230 nan 0.000 0.434 1010 H N 3.509 122.698 119.070 0.198 0.000 2.803 1010 H HA 0.184 4.740 4.556 0.000 0.000 0.330 1010 H C -0.261 175.130 175.328 0.105 0.000 1.057 1010 H CA -0.680 55.464 56.048 0.161 0.000 1.458 1010 H CB 0.717 30.606 29.762 0.212 0.000 1.470 1010 H HN 0.372 nan 8.280 nan 0.000 0.560 1011 R N 1.818 122.403 120.500 0.141 0.000 2.265 1011 R HA -0.003 4.338 4.340 0.000 0.000 0.314 1011 R C 1.206 177.427 176.300 -0.131 0.000 1.053 1011 R CA -0.098 55.996 56.100 -0.011 0.000 0.931 1011 R CB 1.406 31.705 30.300 -0.003 0.000 1.024 1011 R HN 0.701 nan 8.270 nan 0.000 0.457 1012 S N 1.954 117.414 115.700 -0.401 0.000 2.382 1012 S HA -0.153 4.317 4.470 0.000 0.000 0.228 1012 S C 1.543 176.014 174.600 -0.215 0.000 1.027 1012 S CA 1.711 59.580 58.200 -0.553 0.000 0.991 1012 S CB -0.022 62.540 63.200 -1.062 0.000 0.823 1012 S HN 0.679 nan 8.310 nan 0.000 0.469 1013 S N 1.091 116.698 115.700 -0.154 0.000 2.547 1013 S HA 0.117 4.587 4.470 0.000 0.000 0.235 1013 S C 1.324 175.902 174.600 -0.038 0.000 0.980 1013 S CA 0.575 58.730 58.200 -0.075 0.000 0.941 1013 S CB -0.417 62.747 63.200 -0.061 0.000 0.763 1013 S HN 0.416 nan 8.310 nan 0.000 0.532 1014 L N 1.143 122.344 121.223 -0.037 0.000 2.585 1014 L HA 0.300 4.640 4.340 0.000 0.000 0.226 1014 L C 0.290 177.169 176.870 0.014 0.000 1.113 1014 L CA 0.244 55.078 54.840 -0.009 0.000 0.876 1014 L CB -0.102 41.950 42.059 -0.011 0.000 1.072 1014 L HN 0.127 nan 8.230 nan 0.000 0.468 1015 V N 0.943 120.870 119.914 0.022 0.000 2.583 1015 V HA 0.173 4.293 4.120 0.000 0.000 0.287 1015 V C 0.298 176.469 176.094 0.128 0.000 1.051 1015 V CA -0.779 61.573 62.300 0.087 0.000 1.010 1015 V CB 0.829 32.698 31.823 0.077 0.000 0.988 1015 V HN 0.084 nan 8.190 nan 0.000 0.478 1016 K N 4.273 124.784 120.400 0.185 0.000 2.234 1016 K HA 0.357 4.677 4.320 0.000 0.000 0.277 1016 K C 0.184 176.905 176.600 0.201 0.000 1.038 1016 K CA -0.461 55.911 56.287 0.143 0.000 0.888 1016 K CB 0.654 33.208 32.500 0.090 0.000 1.091 1016 K HN 0.722 nan 8.250 nan 0.000 0.467 1017 N N 1.869 120.659 118.700 0.151 0.000 2.783 1017 N HA -0.180 4.560 4.740 0.000 0.000 0.247 1017 N C 0.548 176.239 175.510 0.301 0.000 1.089 1017 N CA 0.145 53.291 53.050 0.160 0.000 0.690 1017 N CB -0.818 37.702 38.487 0.054 0.000 0.991 1017 N HN 0.474 nan 8.380 nan 0.000 0.552 1018 L N 1.050 122.435 121.223 0.270 0.000 2.349 1018 L HA -0.175 4.165 4.340 0.000 0.000 0.220 1018 L C 2.074 179.079 176.870 0.225 0.000 1.130 1018 L CA 1.920 56.913 54.840 0.254 0.000 0.791 1018 L CB -0.095 42.073 42.059 0.182 0.000 0.918 1018 L HN 0.242 nan 8.230 nan 0.000 0.444 1019 Q N -0.586 119.345 119.800 0.218 0.000 2.197 1019 Q HA -0.190 4.150 4.340 0.000 0.000 0.207 1019 Q C 1.779 178.033 176.000 0.423 0.000 0.984 1019 Q CA 1.698 57.643 55.803 0.236 0.000 0.869 1019 Q CB -0.699 28.250 28.738 0.352 0.000 0.906 1019 Q HN 0.511 nan 8.270 nan 0.000 0.426 1020 N N -0.098 118.864 118.700 0.437 0.000 2.519 1020 N HA -0.094 4.646 4.740 0.000 0.000 0.186 1020 N C 1.054 176.806 175.510 0.403 0.000 1.062 1020 N CA 0.863 54.180 53.050 0.445 0.000 0.910 1020 N CB 0.070 38.725 38.487 0.281 0.000 0.958 1020 N HN 0.295 nan 8.380 nan 0.000 0.445 1021 I N -0.523 120.187 120.570 0.232 0.000 2.556 1021 I HA -0.116 4.054 4.170 0.000 0.000 0.251 1021 I C 2.110 178.168 176.117 -0.099 0.000 1.105 1021 I CA 0.287 61.566 61.300 -0.035 0.000 1.436 1021 I CB -1.190 36.524 38.000 -0.476 0.000 1.139 1021 I HN 0.015 nan 8.210 nan 0.000 0.438 1022 Y N 2.202 122.321 120.300 -0.302 0.000 2.102 1022 Y HA -0.311 4.239 4.550 0.000 0.000 0.280 1022 Y C 2.363 178.184 175.900 -0.131 0.000 1.178 1022 Y CA 1.902 59.834 58.100 -0.280 0.000 1.146 1022 Y CB -0.911 37.350 38.460 -0.332 0.000 0.968 1022 Y HN 0.026 nan 8.280 nan 0.000 0.504 1023 F N -0.372 119.501 119.950 -0.128 0.000 2.234 1023 F HA -0.155 4.372 4.527 0.000 0.000 0.299 1023 F C 2.233 177.980 175.800 -0.088 0.000 1.087 1023 F CA 0.974 58.856 58.000 -0.198 0.000 1.340 1023 F CB -0.476 38.535 39.000 0.018 0.000 1.031 1023 F HN 0.055 nan 8.300 nan 0.000 0.500 1024 L N -1.441 119.877 121.223 0.158 0.000 2.083 1024 L HA -0.241 4.099 4.340 0.000 0.000 0.209 1024 L C 1.788 178.590 176.870 -0.114 0.000 1.083 1024 L CA 1.549 56.413 54.840 0.040 0.000 0.752 1024 L CB -0.604 41.466 42.059 0.018 0.000 0.899 1024 L HN 0.189 nan 8.230 nan 0.000 0.433 1025 Y N -2.103 118.262 120.300 0.108 0.000 2.481 1025 Y HA 0.025 4.575 4.550 0.000 0.000 0.258 1025 Y C 2.503 178.386 175.900 -0.028 0.000 1.103 1025 Y CA 0.018 58.180 58.100 0.103 0.000 1.287 1025 Y CB 0.154 38.674 38.460 0.099 0.000 1.108 1025 Y HN 0.015 nan 8.280 nan 0.000 0.529 1026 E N 0.829 120.988 120.200 -0.070 0.000 2.158 1026 E HA 0.032 4.382 4.350 0.000 0.000 0.191 1026 E C 1.145 177.737 176.600 -0.013 0.000 0.982 1026 E CA 0.392 56.676 56.400 -0.192 0.000 0.823 1026 E CB -0.197 29.052 29.700 -0.753 0.000 0.766 1026 E HN 0.345 nan 8.360 nan 0.000 0.468 1027 G N 0.700 109.533 108.800 0.055 0.000 2.572 1027 G HA2 0.163 4.123 3.960 0.000 0.000 0.261 1027 G HA3 0.163 4.123 3.960 0.000 0.000 0.261 1027 G C -0.580 174.436 174.900 0.195 0.000 1.197 1027 G CA -0.510 44.664 45.100 0.123 0.000 0.870 1027 G HN -0.006 nan 8.290 nan 0.000 0.548 1028 D N 0.613 121.089 120.400 0.127 0.000 2.361 1028 D HA 0.354 4.994 4.640 0.000 0.000 0.239 1028 D C -1.682 174.562 176.300 -0.094 0.000 1.200 1028 D CA 0.016 54.059 54.000 0.071 0.000 0.915 1028 D CB 0.636 41.455 40.800 0.032 0.000 1.170 1028 D HN 0.161 nan 8.370 nan 0.000 0.444 1029 P HA 0.302 nan 4.420 nan 0.000 0.306 1029 P C -1.043 176.028 177.300 -0.381 0.000 1.309 1029 P CA -0.682 62.067 63.100 -0.585 0.000 0.759 1029 P CB 0.635 31.650 31.700 -1.143 0.000 1.314 1030 V N 0.395 120.059 119.914 -0.416 0.000 2.347 1030 V HA 0.481 4.601 4.120 0.000 0.000 0.280 1030 V C -0.183 175.718 176.094 -0.322 0.000 1.021 1030 V CA -0.041 62.133 62.300 -0.210 0.000 0.847 1030 V CB 0.801 32.509 31.823 -0.191 0.000 0.990 1030 V HN 0.786 nan 8.190 nan 0.000 0.444 1031 T N 1.702 116.074 114.554 -0.303 0.000 2.886 1031 T HA 0.800 5.150 4.350 0.000 0.000 0.292 1031 T C -0.990 173.438 174.700 -0.453 0.000 1.012 1031 T CA -0.759 61.158 62.100 -0.304 0.000 0.982 1031 T CB 1.764 70.457 68.868 -0.292 0.000 1.018 1031 T HN 0.635 nan 8.240 nan 0.000 0.451 1032 H N 0.172 119.201 119.070 -0.068 0.000 2.996 1032 H HA 0.550 5.106 4.556 0.000 0.000 0.368 1032 H C 0.339 175.664 175.328 -0.006 0.000 1.185 1032 H CA -0.807 55.216 56.048 -0.041 0.000 1.160 1032 H CB 2.019 31.733 29.762 -0.080 0.000 1.820 1032 H HN 0.537 nan 8.280 nan 0.000 0.547 1033 E N 1.060 121.340 120.200 0.133 0.000 2.275 1033 E HA 0.021 4.371 4.350 0.000 0.000 0.239 1033 E C -0.008 176.758 176.600 0.276 0.000 0.897 1033 E CA 0.119 56.622 56.400 0.173 0.000 1.044 1033 E CB 0.067 29.855 29.700 0.147 0.000 1.416 1033 E HN 0.568 nan 8.360 nan 0.000 0.513 1034 N N 1.252 120.101 118.700 0.248 0.000 3.083 1034 N HA 0.164 4.904 4.740 0.000 0.000 0.260 1034 N C -0.848 174.705 175.510 0.072 0.000 1.163 1034 N CA -0.252 52.879 53.050 0.135 0.000 1.060 1034 N CB 0.265 38.700 38.487 -0.087 0.000 1.345 1034 N HN -0.085 nan 8.380 nan 0.000 0.515 1035 V N -0.357 119.612 119.914 0.091 0.000 2.715 1035 V HA 0.627 4.747 4.120 0.000 0.000 0.310 1035 V C -0.376 175.843 176.094 0.209 0.000 1.054 1035 V CA -1.005 61.361 62.300 0.111 0.000 0.928 1035 V CB 1.707 33.566 31.823 0.060 0.000 1.007 1035 V HN 0.234 nan 8.190 nan 0.000 0.437 1036 K N 2.334 122.885 120.400 0.252 0.000 2.207 1036 K HA 0.599 4.919 4.320 0.000 0.000 0.255 1036 K C 0.044 176.732 176.600 0.148 0.000 0.941 1036 K CA -0.145 56.291 56.287 0.249 0.000 0.825 1036 K CB 1.909 34.470 32.500 0.101 0.000 1.119 1036 K HN 1.096 nan 8.250 nan 0.000 0.430 1037 S N 2.775 118.431 115.700 -0.072 0.000 2.626 1037 S HA -0.041 4.429 4.470 0.000 0.000 0.303 1037 S C 0.727 175.133 174.600 -0.324 0.000 1.256 1037 S CA -0.018 57.826 58.200 -0.594 0.000 1.069 1037 S CB 0.242 63.227 63.200 -0.360 0.000 0.807 1037 S HN 0.534 nan 8.310 nan 0.000 0.500 1038 V N 3.627 123.322 119.914 -0.366 0.000 2.672 1038 V HA 0.242 4.362 4.120 0.000 0.000 0.242 1038 V C 0.686 176.686 176.094 -0.156 0.000 1.059 1038 V CA 1.768 63.958 62.300 -0.183 0.000 1.081 1038 V CB 0.169 31.916 31.823 -0.127 0.000 0.752 1038 V HN 1.005 nan 8.190 nan 0.000 0.472 1039 D N -1.678 118.607 120.400 -0.191 0.000 2.958 1039 D HA 0.437 5.077 4.640 0.000 0.000 0.306 1039 D C -1.017 175.193 176.300 -0.150 0.000 1.226 1039 D CA -0.472 53.447 54.000 -0.136 0.000 1.032 1039 D CB 1.634 42.372 40.800 -0.103 0.000 1.400 1039 D HN 0.201 nan 8.370 nan 0.000 0.587 1040 Q N 0.360 120.096 119.800 -0.107 0.000 2.507 1040 Q HA 0.274 4.614 4.340 0.000 0.000 0.248 1040 Q C -1.411 174.551 176.000 -0.065 0.000 0.941 1040 Q CA -0.508 55.239 55.803 -0.095 0.000 1.003 1040 Q CB 1.388 30.079 28.738 -0.078 0.000 1.517 1040 Q HN 0.442 nan 8.270 nan 0.000 0.443 1041 L N 4.107 125.291 121.223 -0.065 0.000 2.117 1041 L HA 0.439 4.779 4.340 0.000 0.000 0.200 1041 L C -0.348 176.517 176.870 -0.008 0.000 1.110 1041 L CA 1.209 56.026 54.840 -0.039 0.000 0.774 1041 L CB 0.303 42.334 42.059 -0.046 0.000 0.934 1041 L HN 0.678 nan 8.230 nan 0.000 0.456 1042 L N -0.530 120.696 121.223 0.004 0.000 2.331 1042 L HA 0.295 4.635 4.340 0.000 0.000 0.275 1042 L C 1.555 178.480 176.870 0.091 0.000 1.022 1042 L CA -0.467 54.426 54.840 0.088 0.000 0.812 1042 L CB 1.583 43.776 42.059 0.223 0.000 1.257 1042 L HN 0.019 nan 8.230 nan 0.000 0.435 1043 S N -0.158 115.611 115.700 0.115 0.000 2.461 1043 S HA -0.187 4.283 4.470 0.000 0.000 0.246 1043 S C 1.305 175.988 174.600 0.140 0.000 1.007 1043 S CA 1.369 59.626 58.200 0.095 0.000 0.976 1043 S CB -0.547 62.699 63.200 0.076 0.000 0.763 1043 S HN 0.750 nan 8.310 nan 0.000 0.508 1044 H N 0.687 119.772 119.070 0.026 0.000 2.542 1044 H HA 0.364 4.920 4.556 0.000 0.000 0.283 1044 H C -0.517 174.844 175.328 0.054 0.000 1.059 1044 H CA -0.104 55.970 56.048 0.044 0.000 1.162 1044 H CB -0.348 29.444 29.762 0.049 0.000 1.539 1044 H HN 0.479 nan 8.280 nan 0.000 0.543 1045 D N 0.365 120.602 120.400 -0.272 0.000 2.531 1045 D HA 0.547 5.188 4.640 0.000 0.000 0.244 1045 D C -0.775 175.452 176.300 -0.122 0.000 1.090 1045 D CA -0.901 52.945 54.000 -0.257 0.000 0.989 1045 D CB 1.854 42.440 40.800 -0.357 0.000 1.433 1045 D HN 0.111 nan 8.370 nan 0.000 0.492 1046 L N 0.330 121.494 121.223 -0.099 0.000 2.438 1046 L HA 0.475 4.815 4.340 0.000 0.000 0.270 1046 L C -0.806 175.955 176.870 -0.182 0.000 0.972 1046 L CA -0.950 53.807 54.840 -0.138 0.000 0.831 1046 L CB 1.885 43.902 42.059 -0.071 0.000 1.273 1046 L HN 0.413 nan 8.230 nan 0.000 0.405 1047 I N 2.535 122.936 120.570 -0.281 0.000 2.359 1047 I HA 0.353 4.523 4.170 0.000 0.000 0.294 1047 I C -1.008 174.871 176.117 -0.397 0.000 0.987 1047 I CA -0.467 60.695 61.300 -0.230 0.000 1.225 1047 I CB 1.214 39.116 38.000 -0.163 0.000 1.366 1047 I HN 0.408 nan 8.210 nan 0.000 0.466 1048 Y N 3.716 123.950 120.300 -0.110 0.000 2.429 1048 Y HA 0.253 4.803 4.550 0.000 0.000 0.342 1048 Y C 0.749 176.592 175.900 -0.095 0.000 1.004 1048 Y CA -0.596 57.440 58.100 -0.106 0.000 1.075 1048 Y CB 1.372 39.743 38.460 -0.148 0.000 1.214 1048 Y HN 0.467 nan 8.280 nan 0.000 0.455 1049 N N 1.509 120.245 118.700 0.061 0.000 2.410 1049 N HA 0.114 4.854 4.740 0.000 0.000 0.231 1049 N C -0.842 174.683 175.510 0.026 0.000 1.172 1049 N CA -0.264 52.802 53.050 0.027 0.000 0.849 1049 N CB 0.206 38.699 38.487 0.010 0.000 1.116 1049 N HN 0.355 nan 8.380 nan 0.000 0.485 1050 V N -1.663 118.251 119.914 -0.000 0.000 2.607 1050 V HA 0.478 4.598 4.120 0.000 0.000 0.289 1050 V C 0.344 176.450 176.094 0.020 0.000 1.053 1050 V CA -0.540 61.701 62.300 -0.098 0.000 0.996 1050 V CB 1.615 33.048 31.823 -0.651 0.000 0.995 1050 V HN -0.067 nan 8.190 nan 0.000 0.476 1051 S N 2.052 117.750 115.700 -0.003 0.000 2.689 1051 S HA 1.008 5.478 4.470 0.000 0.000 0.306 1051 S C 0.201 174.494 174.600 -0.513 0.000 1.104 1051 S CA -0.071 57.993 58.200 -0.227 0.000 0.973 1051 S CB 1.739 64.857 63.200 -0.138 0.000 1.121 1051 S HN 1.587 nan 8.310 nan 0.000 0.523 1052 G N 0.135 108.335 108.800 -1.000 0.000 2.495 1052 G HA2 0.572 4.532 3.960 0.000 0.000 0.294 1052 G HA3 0.572 4.532 3.960 0.000 0.000 0.294 1052 G C -3.622 170.966 174.900 -0.520 0.000 1.397 1052 G CA -0.969 43.629 45.100 -0.836 0.000 0.790 1052 G HN 0.421 nan 8.290 nan 0.000 0.486 1053 P HA 0.244 nan 4.420 nan 0.000 0.271 1053 P C -0.099 177.208 177.300 0.013 0.000 1.233 1053 P CA 0.111 63.162 63.100 -0.081 0.000 0.764 1053 P CB 0.427 32.113 31.700 -0.023 0.000 0.825 1054 N N 0.687 119.395 118.700 0.014 0.000 3.002 1054 N HA -0.185 4.555 4.740 0.000 0.000 0.229 1054 N C -0.560 175.129 175.510 0.298 0.000 0.927 1054 N CA 0.995 54.114 53.050 0.116 0.000 0.980 1054 N CB -1.926 36.618 38.487 0.096 0.000 1.077 1054 N HN 0.661 nan 8.380 nan 0.000 0.572 1055 Y N -2.138 118.215 120.300 0.089 0.000 2.465 1055 Y HA 0.511 5.061 4.550 0.000 0.000 0.323 1055 Y C -1.094 174.820 175.900 0.022 0.000 1.191 1055 Y CA -1.059 57.080 58.100 0.064 0.000 1.082 1055 Y CB 0.634 39.129 38.460 0.059 0.000 1.334 1055 Y HN -0.242 nan 8.280 nan 0.000 0.449 1056 D N 2.652 123.115 120.400 0.105 0.000 2.433 1056 D HA 0.200 4.840 4.640 0.000 0.000 0.211 1056 D C -0.530 175.835 176.300 0.107 0.000 1.114 1056 D CA 0.320 54.338 54.000 0.030 0.000 0.837 1056 D CB 0.866 41.669 40.800 0.005 0.000 0.984 1056 D HN 0.549 nan 8.370 nan 0.000 0.505 1057 K N 0.611 121.135 120.400 0.207 0.000 2.527 1057 K HA 0.529 4.849 4.320 0.000 0.000 0.260 1057 K C -1.654 174.968 176.600 0.035 0.000 0.937 1057 K CA -0.771 55.576 56.287 0.100 0.000 0.826 1057 K CB 2.983 35.493 32.500 0.017 0.000 1.359 1057 K HN -0.149 nan 8.250 nan 0.000 0.434 1058 L N 2.053 123.240 121.223 -0.060 0.000 2.436 1058 L HA 0.493 4.833 4.340 0.000 0.000 0.268 1058 L C -1.527 175.254 176.870 -0.150 0.000 0.974 1058 L CA -0.300 54.404 54.840 -0.225 0.000 0.826 1058 L CB 1.580 43.468 42.059 -0.285 0.000 1.291 1058 L HN 0.511 nan 8.230 nan 0.000 0.406 1059 K N 2.828 123.087 120.400 -0.236 0.000 2.323 1059 K HA 0.566 4.886 4.320 0.000 0.000 0.259 1059 K C -1.306 175.161 176.600 -0.222 0.000 0.947 1059 K CA -0.416 55.758 56.287 -0.189 0.000 0.819 1059 K CB 1.761 34.134 32.500 -0.211 0.000 1.109 1059 K HN 0.664 nan 8.250 nan 0.000 0.429 1060 T N 2.782 117.257 114.554 -0.131 0.000 2.792 1060 T HA 0.268 4.618 4.350 0.000 0.000 0.280 1060 T C -0.983 173.645 174.700 -0.120 0.000 0.990 1060 T CA -0.663 61.358 62.100 -0.132 0.000 0.960 1060 T CB 0.896 69.730 68.868 -0.057 0.000 0.939 1060 T HN 0.574 nan 8.240 nan 0.000 0.439 1061 E N 4.662 124.786 120.200 -0.127 0.000 2.200 1061 E HA 0.408 4.759 4.350 0.000 0.000 0.283 1061 E C -0.268 176.411 176.600 0.131 0.000 1.015 1061 E CA -0.437 55.932 56.400 -0.050 0.000 0.819 1061 E CB 1.738 31.510 29.700 0.120 0.000 1.081 1061 E HN 0.565 nan 8.360 nan 0.000 0.397 1062 L N 1.826 123.116 121.223 0.112 0.000 2.421 1062 L HA 0.308 4.648 4.340 0.000 0.000 0.267 1062 L C 1.825 178.820 176.870 0.209 0.000 1.036 1062 L CA -0.703 54.237 54.840 0.167 0.000 0.829 1062 L CB 0.432 42.590 42.059 0.165 0.000 1.437 1062 L HN 0.463 nan 8.230 nan 0.000 0.488 1063 K N 0.220 120.716 120.400 0.160 0.000 2.044 1063 K HA -0.145 4.176 4.320 0.000 0.000 0.210 1063 K C 0.025 176.702 176.600 0.129 0.000 1.049 1063 K CA 1.878 58.236 56.287 0.119 0.000 0.927 1063 K CB 0.068 32.616 32.500 0.080 0.000 0.713 1063 K HN 0.818 nan 8.250 nan 0.000 0.443 1064 N N -3.869 114.920 118.700 0.148 0.000 3.356 1064 N HA -0.095 4.646 4.740 0.000 0.000 0.246 1064 N C 0.117 175.714 175.510 0.144 0.000 1.480 1064 N CA -0.494 52.638 53.050 0.137 0.000 0.877 1064 N CB 0.414 38.937 38.487 0.059 0.000 1.431 1064 N HN -0.017 nan 8.380 nan 0.000 0.500 1065 Q N 0.298 120.171 119.800 0.121 0.000 2.096 1065 Q HA -0.262 4.079 4.340 0.000 0.000 0.208 1065 Q C 0.821 176.857 176.000 0.061 0.000 0.993 1065 Q CA 2.253 58.113 55.803 0.095 0.000 0.862 1065 Q CB -0.427 28.348 28.738 0.063 0.000 0.915 1065 Q HN 0.612 nan 8.270 nan 0.000 0.416 1066 E N 0.870 121.093 120.200 0.040 0.000 2.049 1066 E HA -0.178 4.172 4.350 0.000 0.000 0.198 1066 E C 1.893 178.496 176.600 0.004 0.000 1.007 1066 E CA 1.832 58.239 56.400 0.012 0.000 0.809 1066 E CB -0.244 29.457 29.700 0.002 0.000 0.749 1066 E HN 0.468 nan 8.360 nan 0.000 0.450 1067 M N -0.505 119.120 119.600 0.042 0.000 2.460 1067 M HA -0.029 4.451 4.480 0.000 0.000 0.263 1067 M C 1.740 178.131 176.300 0.152 0.000 1.071 1067 M CA 1.225 56.568 55.300 0.072 0.000 1.096 1067 M CB 0.161 32.848 32.600 0.146 0.000 1.408 1067 M HN 0.185 nan 8.290 nan 0.000 0.463 1068 A N -0.553 122.342 122.820 0.125 0.000 1.975 1068 A HA -0.069 4.251 4.320 0.000 0.000 0.215 1068 A C 2.084 179.722 177.584 0.091 0.000 1.170 1068 A CA 1.540 53.658 52.037 0.135 0.000 0.656 1068 A CB -0.886 18.172 19.000 0.097 0.000 0.821 1068 A HN 0.608 nan 8.150 nan 0.000 0.449 1069 T N -2.648 111.928 114.554 0.036 0.000 3.067 1069 T HA 0.034 4.384 4.350 0.000 0.000 0.257 1069 T C 1.615 176.295 174.700 -0.034 0.000 1.105 1069 T CA 1.038 63.142 62.100 0.006 0.000 1.104 1069 T CB -0.218 68.647 68.868 -0.006 0.000 0.925 1069 T HN 0.144 nan 8.240 nan 0.000 0.498 1070 L N -0.223 120.942 121.223 -0.097 0.000 2.217 1070 L HA 0.380 4.720 4.340 0.000 0.000 0.211 1070 L C 1.252 177.888 176.870 -0.390 0.000 1.107 1070 L CA 1.430 56.104 54.840 -0.278 0.000 0.783 1070 L CB -0.601 41.205 42.059 -0.423 0.000 0.919 1070 L HN 0.356 nan 8.230 nan 0.000 0.442 1071 F N -1.811 118.165 119.950 0.044 0.000 2.682 1071 F HA 0.189 4.716 4.527 0.000 0.000 0.308 1071 F C 2.024 177.864 175.800 0.067 0.000 1.093 1071 F CA -0.233 57.807 58.000 0.068 0.000 1.244 1071 F CB 0.031 39.087 39.000 0.094 0.000 1.052 1071 F HN -0.092 nan 8.300 nan 0.000 0.573 1072 K N 1.002 121.498 120.400 0.159 0.000 1.975 1072 K HA -0.201 4.119 4.320 0.000 0.000 0.225 1072 K C 0.604 177.241 176.600 0.062 0.000 1.050 1072 K CA 2.186 58.517 56.287 0.072 0.000 0.992 1072 K CB -0.204 32.307 32.500 0.019 0.000 0.738 1072 K HN 0.080 nan 8.250 nan 0.000 0.446 1073 D N 1.188 121.615 120.400 0.045 0.000 2.413 1073 D HA 0.028 4.668 4.640 0.000 0.000 0.237 1073 D C -0.404 175.936 176.300 0.067 0.000 1.171 1073 D CA 0.507 54.531 54.000 0.039 0.000 0.839 1073 D CB 0.275 41.084 40.800 0.015 0.000 0.950 1073 D HN 0.181 nan 8.370 nan 0.000 0.499 1074 K N 0.776 121.250 120.400 0.123 0.000 2.203 1074 K HA 0.271 4.591 4.320 0.000 0.000 0.251 1074 K C -0.033 176.673 176.600 0.177 0.000 0.944 1074 K CA -0.764 55.611 56.287 0.148 0.000 0.829 1074 K CB 1.689 34.312 32.500 0.205 0.000 1.125 1074 K HN -0.171 nan 8.250 nan 0.000 0.430 1075 N N 2.551 121.330 118.700 0.132 0.000 2.402 1075 N HA 0.081 4.821 4.740 0.000 0.000 0.252 1075 N C -0.324 175.290 175.510 0.172 0.000 1.118 1075 N CA -0.034 53.084 53.050 0.113 0.000 0.945 1075 N CB 0.861 39.350 38.487 0.004 0.000 1.147 1075 N HN 0.305 nan 8.380 nan 0.000 0.495 1076 V N -0.694 119.322 119.914 0.169 0.000 3.096 1076 V HA 0.556 4.676 4.120 0.000 0.000 0.319 1076 V C -0.068 176.063 176.094 0.062 0.000 1.103 1076 V CA -1.002 61.369 62.300 0.118 0.000 1.016 1076 V CB 2.392 34.223 31.823 0.014 0.000 1.090 1076 V HN 0.278 nan 8.190 nan 0.000 0.449 1077 D N 1.407 121.819 120.400 0.021 0.000 2.192 1077 D HA 0.613 5.253 4.640 0.000 0.000 0.246 1077 D C -0.701 175.548 176.300 -0.086 0.000 1.042 1077 D CA 0.040 54.046 54.000 0.009 0.000 0.847 1077 D CB 2.291 43.102 40.800 0.019 0.000 1.186 1077 D HN 0.547 nan 8.370 nan 0.000 0.461 1078 I N 2.182 122.707 120.570 -0.075 0.000 2.404 1078 I HA 0.309 4.479 4.170 0.000 0.000 0.293 1078 I C -1.088 175.026 176.117 -0.005 0.000 0.992 1078 I CA -0.900 60.333 61.300 -0.113 0.000 1.149 1078 I CB 1.604 39.467 38.000 -0.228 0.000 1.315 1078 I HN 0.261 nan 8.210 nan 0.000 0.446 1079 Y N 4.718 124.932 120.300 -0.144 0.000 2.307 1079 Y HA 0.664 5.214 4.550 0.000 0.000 0.323 1079 Y C -0.315 175.477 175.900 -0.179 0.000 1.100 1079 Y CA -0.379 57.633 58.100 -0.147 0.000 1.140 1079 Y CB 1.763 40.142 38.460 -0.135 0.000 1.159 1079 Y HN 0.622 nan 8.280 nan 0.000 0.436 1080 G N 2.456 111.056 108.800 -0.334 0.000 2.623 1080 G HA2 0.495 4.455 3.960 0.000 0.000 0.290 1080 G HA3 0.495 4.455 3.960 0.000 0.000 0.290 1080 G C -2.224 172.506 174.900 -0.284 0.000 1.437 1080 G CA -0.825 44.138 45.100 -0.227 0.000 0.798 1080 G HN 0.410 nan 8.290 nan 0.000 0.488 1081 V N 1.310 121.135 119.914 -0.148 0.000 2.364 1081 V HA 0.437 4.557 4.120 0.000 0.000 0.272 1081 V C -0.063 176.033 176.094 0.003 0.000 1.036 1081 V CA -0.607 61.641 62.300 -0.086 0.000 0.880 1081 V CB 0.504 32.329 31.823 0.004 0.000 0.991 1081 V HN 0.854 nan 8.190 nan 0.000 0.460 1082 E N 4.827 124.987 120.200 -0.068 0.000 2.254 1082 E HA 0.742 5.092 4.350 0.000 0.000 0.261 1082 E C -0.799 175.819 176.600 0.030 0.000 1.051 1082 E CA -0.737 55.578 56.400 -0.142 0.000 0.902 1082 E CB 0.928 30.365 29.700 -0.439 0.000 1.168 1082 E HN 0.702 nan 8.360 nan 0.000 0.423 1083 Y N -2.389 117.789 120.300 -0.204 0.000 2.534 1083 Y HA 0.508 5.058 4.550 0.000 0.000 0.345 1083 Y C -0.891 174.884 175.900 -0.209 0.000 1.031 1083 Y CA -1.117 56.972 58.100 -0.018 0.000 1.022 1083 Y CB 0.699 39.209 38.460 0.085 0.000 1.292 1083 Y HN 0.475 nan 8.280 nan 0.000 0.459 1084 Y N -0.338 120.019 120.300 0.096 0.000 2.609 1084 Y HA 0.157 4.707 4.550 0.000 0.000 0.281 1084 Y C 1.095 177.077 175.900 0.137 0.000 1.132 1084 Y CA 0.246 58.347 58.100 0.003 0.000 1.264 1084 Y CB -0.145 38.323 38.460 0.013 0.000 1.325 1084 Y HN 0.708 nan 8.280 nan 0.000 0.514 1085 H N 3.227 122.491 119.070 0.324 0.000 3.026 1085 H HA 0.115 4.671 4.556 0.000 0.000 0.289 1085 H C 0.294 175.777 175.328 0.257 0.000 1.022 1085 H CA 0.815 56.994 56.048 0.218 0.000 1.477 1085 H CB -0.104 29.747 29.762 0.147 0.000 1.510 1085 H HN 0.485 nan 8.280 nan 0.000 0.535 1086 L N 3.631 124.825 121.223 -0.048 0.000 4.263 1086 L HA -0.231 4.109 4.340 0.000 0.000 0.393 1086 L C 0.004 176.994 176.870 0.199 0.000 1.123 1086 L CA 0.200 55.066 54.840 0.043 0.000 0.981 1086 L CB -2.096 40.037 42.059 0.123 0.000 2.145 1086 L HN 0.602 nan 8.230 nan 0.000 0.656 1087 C N 0.920 120.277 119.300 0.095 0.000 2.317 1087 C HA 0.778 5.239 4.460 0.000 0.000 0.306 1087 C C 0.671 175.617 174.990 -0.073 0.000 1.087 1087 C CA 0.383 59.369 59.018 -0.053 0.000 1.529 1087 C CB -0.024 27.516 27.740 -0.334 0.000 1.880 1087 C HN 0.329 nan 8.230 nan 0.000 0.417 1088 Y N 4.298 124.571 120.300 -0.044 0.000 2.485 1088 Y HA 0.874 5.424 4.550 0.000 0.000 0.345 1088 Y C -0.670 175.201 175.900 -0.048 0.000 0.998 1088 Y CA -0.854 57.220 58.100 -0.042 0.000 1.059 1088 Y CB 0.833 39.279 38.460 -0.024 0.000 1.234 1088 Y HN 0.699 nan 8.280 nan 0.000 0.461 1089 L N 1.521 122.716 121.223 -0.047 0.000 3.431 1089 L HA 0.498 4.839 4.340 0.000 0.000 0.211 1089 L C 1.539 178.391 176.870 -0.031 0.000 1.345 1089 L CA 0.730 55.542 54.840 -0.046 0.000 2.093 1089 L CB 0.006 42.029 42.059 -0.060 0.000 2.118 1089 L HN 1.045 nan 8.230 nan 0.000 0.867 1090 C N -1.291 117.992 119.300 -0.029 0.000 2.108 1090 C HA 0.522 4.982 4.460 0.000 0.000 0.348 1090 C C 1.250 176.230 174.990 -0.017 0.000 2.883 1090 C CA -0.250 58.755 59.018 -0.021 0.000 1.843 1090 C CB 0.438 28.165 27.740 -0.021 0.000 2.291 1090 C HN 0.629 nan 8.230 nan 0.000 0.353 1091 E N -0.016 120.176 120.200 -0.013 0.000 2.541 1091 E HA 0.103 4.453 4.350 0.000 0.000 0.219 1091 E C 1.308 177.904 176.600 -0.008 0.000 0.922 1091 E CA 0.113 56.507 56.400 -0.010 0.000 1.095 1091 E CB -0.367 29.328 29.700 -0.008 0.000 1.112 1091 E HN 0.575 nan 8.360 nan 0.000 0.516 1092 N N 1.283 119.977 118.700 -0.009 0.000 2.395 1092 N HA 0.028 4.768 4.740 0.000 0.000 0.175 1092 N C 0.633 176.140 175.510 -0.005 0.000 1.029 1092 N CA 0.384 53.430 53.050 -0.007 0.000 0.897 1092 N CB 0.439 38.921 38.487 -0.008 0.000 0.991 1092 N HN -0.041 nan 8.380 nan 0.000 0.441 1093 A N 1.551 124.366 122.820 -0.008 0.000 2.539 1093 A HA 0.151 4.471 4.320 0.000 0.000 0.306 1093 A C 0.719 178.304 177.584 0.002 0.000 1.392 1093 A CA -0.178 51.856 52.037 -0.005 0.000 1.060 1093 A CB -0.134 18.857 19.000 -0.014 0.000 1.134 1093 A HN 0.143 nan 8.150 nan 0.000 0.542 1094 E N 1.335 121.541 120.200 0.010 0.000 2.479 1094 E HA 0.043 4.393 4.350 0.000 0.000 0.193 1094 E C 0.083 176.706 176.600 0.039 0.000 1.049 1094 E CA 0.198 56.609 56.400 0.018 0.000 0.870 1094 E CB 0.294 30.002 29.700 0.013 0.000 0.944 1094 E HN 0.633 nan 8.360 nan 0.000 0.492 1095 R N 0.705 121.235 120.500 0.051 0.000 2.738 1095 R HA 0.278 4.618 4.340 0.000 0.000 0.280 1095 R C -0.838 175.538 176.300 0.126 0.000 1.456 1095 R CA -0.138 56.020 56.100 0.097 0.000 1.612 1095 R CB 1.293 31.639 30.300 0.077 0.000 1.286 1095 R HN -0.103 nan 8.270 nan 0.000 0.660 1096 S N 0.398 116.144 115.700 0.076 0.000 2.718 1096 S HA 0.861 5.331 4.470 0.000 0.000 0.300 1096 S C -0.540 173.962 174.600 -0.163 0.000 1.117 1096 S CA -0.762 57.425 58.200 -0.021 0.000 1.002 1096 S CB 2.053 65.204 63.200 -0.082 0.000 1.092 1096 S HN 0.474 nan 8.310 nan 0.000 0.542 1097 A N 0.484 123.051 122.820 -0.423 0.000 2.517 1097 A HA 0.648 4.968 4.320 0.000 0.000 0.297 1097 A C -0.945 176.164 177.584 -0.792 0.000 1.050 1097 A CA -0.577 50.949 52.037 -0.852 0.000 0.694 1097 A CB 0.599 18.935 19.000 -1.106 0.000 1.277 1097 A HN 0.810 nan 8.150 nan 0.000 0.400 1098 C N 1.658 120.350 119.300 -1.014 0.000 2.454 1098 C HA 0.929 5.389 4.460 0.000 0.000 0.336 1098 C C 0.029 174.516 174.990 -0.839 0.000 1.189 1098 C CA -0.264 58.172 59.018 -0.969 0.000 1.877 1098 C CB 0.434 27.445 27.740 -1.216 0.000 2.348 1098 C HN 0.905 nan 8.230 nan 0.000 0.508 1099 I N -0.973 119.291 120.570 -0.509 0.000 3.066 1099 I HA 0.642 4.812 4.170 0.000 0.000 0.307 1099 I C -1.936 174.009 176.117 -0.287 0.000 1.366 1099 I CA -0.869 60.281 61.300 -0.249 0.000 0.972 1099 I CB 1.564 39.453 38.000 -0.184 0.000 1.307 1099 I HN 0.546 nan 8.210 nan 0.000 0.470 1100 Y N 1.718 122.086 120.300 0.112 0.000 2.487 1100 Y HA 0.745 5.295 4.550 0.000 0.000 0.337 1100 Y C 1.239 177.175 175.900 0.060 0.000 1.076 1100 Y CA 0.445 58.599 58.100 0.090 0.000 1.115 1100 Y CB 1.611 40.139 38.460 0.112 0.000 1.235 1100 Y HN 1.100 nan 8.280 nan 0.000 0.468 1101 G N 1.240 110.147 108.800 0.180 0.000 2.602 1101 G HA2 -0.052 3.909 3.960 0.000 0.000 0.317 1101 G HA3 -0.052 3.909 3.960 0.000 0.000 0.317 1101 G C 0.989 175.881 174.900 -0.013 0.000 1.327 1101 G CA 0.555 45.701 45.100 0.076 0.000 0.971 1101 G HN 2.008 nan 8.290 nan 0.000 0.540 1102 G N -3.099 105.677 108.800 -0.040 0.000 2.160 1102 G HA2 0.119 4.079 3.960 0.000 0.000 0.251 1102 G HA3 0.119 4.079 3.960 0.000 0.000 0.251 1102 G C 0.223 175.042 174.900 -0.136 0.000 1.008 1102 G CA 1.017 46.075 45.100 -0.070 0.000 0.724 1102 G HN 1.780 nan 8.290 nan 0.000 0.514 1103 V N 0.643 120.416 119.914 -0.235 0.000 2.581 1103 V HA 0.936 5.056 4.120 0.000 0.000 0.303 1103 V C 0.458 176.252 176.094 -0.500 0.000 1.041 1103 V CA 0.248 62.297 62.300 -0.418 0.000 0.907 1103 V CB 2.026 33.466 31.823 -0.638 0.000 0.994 1103 V HN 1.031 nan 8.190 nan 0.000 0.442 1104 T N 0.027 114.346 114.554 -0.392 0.000 2.889 1104 T HA 0.423 4.773 4.350 0.000 0.000 0.315 1104 T C -0.856 173.833 174.700 -0.018 0.000 1.291 1104 T CA -0.979 61.008 62.100 -0.188 0.000 1.028 1104 T CB 1.443 70.258 68.868 -0.088 0.000 1.235 1104 T HN 0.418 nan 8.240 nan 0.000 0.491 1105 N N 1.642 120.450 118.700 0.180 0.000 2.458 1105 N HA 0.041 4.781 4.740 0.000 0.000 0.258 1105 N C 0.876 176.501 175.510 0.191 0.000 1.219 1105 N CA -0.139 53.054 53.050 0.238 0.000 0.902 1105 N CB 0.761 39.393 38.487 0.242 0.000 1.076 1105 N HN 0.735 nan 8.380 nan 0.000 0.455 1106 H N 2.292 121.434 119.070 0.119 0.000 2.306 1106 H HA 0.127 4.683 4.556 0.000 0.000 0.307 1106 H C -0.029 175.396 175.328 0.162 0.000 1.061 1106 H CA 0.643 56.777 56.048 0.144 0.000 1.359 1106 H CB -0.106 29.723 29.762 0.113 0.000 1.407 1106 H HN 0.609 nan 8.280 nan 0.000 0.517 1107 A N 0.113 123.214 122.820 0.469 0.000 2.548 1107 A HA 0.366 4.686 4.320 0.000 0.000 0.247 1107 A C 1.466 179.174 177.584 0.208 0.000 1.067 1107 A CA 0.757 52.988 52.037 0.323 0.000 0.757 1107 A CB -0.950 18.147 19.000 0.161 0.000 0.996 1107 A HN 0.900 nan 8.150 nan 0.000 0.504 1108 G N 1.876 110.785 108.800 0.181 0.000 2.168 1108 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 1108 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 1108 G C 0.391 175.349 174.900 0.097 0.000 0.997 1108 G CA 0.656 45.827 45.100 0.119 0.000 0.708 1108 G HN 0.993 nan 8.290 nan 0.000 0.520 1109 N N -0.574 118.191 118.700 0.108 0.000 2.282 1109 N HA 0.095 4.835 4.740 0.000 0.000 0.240 1109 N C -0.272 175.165 175.510 -0.121 0.000 1.182 1109 N CA -0.333 52.719 53.050 0.003 0.000 0.874 1109 N CB 0.269 38.743 38.487 -0.021 0.000 1.126 1109 N HN 0.459 nan 8.380 nan 0.000 0.516 1110 H N 0.618 119.662 119.070 -0.044 0.000 2.492 1110 H HA 0.343 4.899 4.556 0.000 0.000 0.345 1110 H C -0.550 174.761 175.328 -0.027 0.000 1.136 1110 H CA -0.331 55.684 56.048 -0.056 0.000 1.202 1110 H CB 2.168 31.884 29.762 -0.077 0.000 1.524 1110 H HN 0.053 nan 8.280 nan 0.000 0.506 1111 L N 2.091 123.332 121.223 0.031 0.000 2.296 1111 L HA 0.216 4.556 4.340 0.000 0.000 0.286 1111 L C 1.606 178.511 176.870 0.057 0.000 1.023 1111 L CA -0.282 54.575 54.840 0.028 0.000 0.812 1111 L CB 1.557 43.607 42.059 -0.015 0.000 1.223 1111 L HN 0.835 nan 8.230 nan 0.000 0.421 1112 E N 4.554 124.783 120.200 0.048 0.000 2.153 1112 E HA -0.097 4.253 4.350 0.000 0.000 0.194 1112 E C 0.647 177.266 176.600 0.032 0.000 0.988 1112 E CA 1.207 57.632 56.400 0.042 0.000 0.811 1112 E CB -0.030 29.688 29.700 0.030 0.000 0.746 1112 E HN 0.387 nan 8.360 nan 0.000 0.466 1113 I N 0.477 121.060 120.570 0.022 0.000 2.447 1113 I HA 0.340 4.510 4.170 0.000 0.000 0.287 1113 I C -2.772 173.348 176.117 0.005 0.000 1.023 1113 I CA -3.479 57.830 61.300 0.014 0.000 1.083 1113 I CB 1.335 39.341 38.000 0.010 0.000 1.245 1113 I HN -0.112 nan 8.210 nan 0.000 0.434 1114 P HA 0.051 nan 4.420 nan 0.000 0.261 1114 P C -0.027 177.264 177.300 -0.015 0.000 1.173 1114 P CA 0.335 63.431 63.100 -0.007 0.000 0.760 1114 P CB 0.251 31.953 31.700 0.002 0.000 0.783 1115 K N 3.691 124.075 120.400 -0.027 0.000 2.268 1115 K HA 0.226 4.546 4.320 0.000 0.000 0.276 1115 K C 0.316 176.894 176.600 -0.036 0.000 1.080 1115 K CA -0.783 55.487 56.287 -0.029 0.000 0.910 1115 K CB -0.265 32.216 32.500 -0.032 0.000 1.163 1115 K HN 0.553 nan 8.250 nan 0.000 0.465 1116 K N 2.462 122.840 120.400 -0.037 0.000 2.297 1116 K HA 0.494 4.814 4.320 0.000 0.000 0.286 1116 K C -0.561 175.995 176.600 -0.073 0.000 1.053 1116 K CA -0.452 55.804 56.287 -0.052 0.000 0.940 1116 K CB 0.701 33.173 32.500 -0.046 0.000 1.019 1116 K HN 0.486 nan 8.250 nan 0.000 0.475 1117 I N 2.396 122.908 120.570 -0.097 0.000 2.566 1117 I HA 0.153 4.323 4.170 0.000 0.000 0.303 1117 I C -0.265 175.732 176.117 -0.201 0.000 0.983 1117 I CA -1.515 59.714 61.300 -0.119 0.000 1.235 1117 I CB 1.951 39.895 38.000 -0.095 0.000 1.386 1117 I HN 0.366 nan 8.210 nan 0.000 0.494 1118 V N 5.899 125.688 119.914 -0.208 0.000 2.333 1118 V HA 0.187 4.308 4.120 0.000 0.000 0.274 1118 V C 0.096 175.970 176.094 -0.366 0.000 1.028 1118 V CA -0.652 61.481 62.300 -0.278 0.000 0.851 1118 V CB 1.185 32.895 31.823 -0.188 0.000 1.000 1118 V HN 0.364 nan 8.190 nan 0.000 0.456 1119 V N 5.896 125.441 119.914 -0.616 0.000 2.432 1119 V HA 0.250 4.370 4.120 0.000 0.000 0.271 1119 V C 0.517 176.369 176.094 -0.402 0.000 1.046 1119 V CA -0.655 61.262 62.300 -0.638 0.000 0.945 1119 V CB 0.906 32.005 31.823 -1.207 0.000 0.992 1119 V HN 0.807 nan 8.190 nan 0.000 0.471 1120 K N 4.288 124.512 120.400 -0.293 0.000 2.231 1120 K HA 0.361 4.681 4.320 0.000 0.000 0.255 1120 K C -0.703 175.738 176.600 -0.265 0.000 1.108 1120 K CA -0.371 55.774 56.287 -0.237 0.000 0.997 1120 K CB 0.997 33.360 32.500 -0.229 0.000 1.549 1120 K HN 0.489 nan 8.250 nan 0.000 0.419 1121 V N 2.210 122.031 119.914 -0.155 0.000 2.415 1121 V HA 0.006 4.126 4.120 0.000 0.000 0.267 1121 V C 0.379 176.338 176.094 -0.224 0.000 1.042 1121 V CA -0.098 62.103 62.300 -0.165 0.000 1.000 1121 V CB 0.857 32.669 31.823 -0.019 0.000 1.015 1121 V HN 0.558 nan 8.190 nan 0.000 0.478 1122 S N 6.454 121.927 115.700 -0.378 0.000 2.433 1122 S HA 0.682 5.153 4.470 0.000 0.000 0.310 1122 S C -0.550 173.916 174.600 -0.224 0.000 1.097 1122 S CA -0.596 57.415 58.200 -0.314 0.000 1.103 1122 S CB 0.395 63.315 63.200 -0.466 0.000 0.992 1122 S HN 0.550 nan 8.310 nan 0.000 0.469 1123 I N 3.854 124.357 120.570 -0.112 0.000 2.378 1123 I HA 0.315 4.485 4.170 0.000 0.000 0.291 1123 I C -0.293 175.829 176.117 0.007 0.000 0.992 1123 I CA -0.572 60.697 61.300 -0.051 0.000 1.154 1123 I CB 1.494 39.498 38.000 0.007 0.000 1.315 1123 I HN 0.606 nan 8.210 nan 0.000 0.448 1124 D N 5.449 125.872 120.400 0.038 0.000 2.708 1124 D HA -0.205 4.435 4.640 0.000 0.000 0.236 1124 D C 1.168 177.491 176.300 0.038 0.000 1.146 1124 D CA 1.601 55.632 54.000 0.051 0.000 0.662 1124 D CB -0.788 40.046 40.800 0.057 0.000 1.059 1124 D HN 1.160 nan 8.370 nan 0.000 0.428 1125 G N -1.348 107.478 108.800 0.042 0.000 2.234 1125 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 1125 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 1125 G C 0.266 175.175 174.900 0.015 0.000 0.987 1125 G CA 0.324 45.451 45.100 0.046 0.000 0.625 1125 G HN 0.429 nan 8.290 nan 0.000 0.532 1126 I N 1.296 121.864 120.570 -0.004 0.000 2.307 1126 I HA 0.310 4.480 4.170 0.000 0.000 0.289 1126 I C 0.676 176.765 176.117 -0.046 0.000 1.021 1126 I CA -0.689 60.601 61.300 -0.017 0.000 1.224 1126 I CB 1.826 39.823 38.000 -0.007 0.000 1.376 1126 I HN 0.152 nan 8.210 nan 0.000 0.470 1127 Q N 4.932 124.695 119.800 -0.063 0.000 3.184 1127 Q HA 0.083 4.423 4.340 0.000 0.000 0.288 1127 Q C 0.551 176.513 176.000 -0.063 0.000 1.412 1127 Q CA -0.021 55.724 55.803 -0.096 0.000 0.991 1127 Q CB 0.380 29.045 28.738 -0.122 0.000 1.688 1127 Q HN 0.806 nan 8.270 nan 0.000 0.554 1128 S N 1.138 116.813 115.700 -0.043 0.000 2.603 1128 S HA 0.105 4.575 4.470 0.000 0.000 0.220 1128 S C 0.323 174.913 174.600 -0.016 0.000 0.967 1128 S CA -0.378 57.808 58.200 -0.024 0.000 0.920 1128 S CB 0.080 63.273 63.200 -0.012 0.000 0.773 1128 S HN 0.428 nan 8.310 nan 0.000 0.529 1129 L N 0.524 121.733 121.223 -0.023 0.000 2.401 1129 L HA 0.788 5.128 4.340 0.000 0.000 0.266 1129 L C -1.162 175.708 176.870 0.001 0.000 0.991 1129 L CA -0.280 54.563 54.840 0.005 0.000 0.818 1129 L CB 2.304 44.381 42.059 0.030 0.000 1.321 1129 L HN 0.007 nan 8.230 nan 0.000 0.413 1130 S N 3.902 119.615 115.700 0.022 0.000 2.547 1130 S HA 0.837 5.307 4.470 0.000 0.000 0.281 1130 S C -1.358 173.270 174.600 0.046 0.000 1.118 1130 S CA -0.384 57.808 58.200 -0.013 0.000 0.947 1130 S CB 1.264 64.430 63.200 -0.056 0.000 1.053 1130 S HN 0.614 nan 8.310 nan 0.000 0.482 1131 F N 0.061 119.868 119.950 -0.238 0.000 2.619 1131 F HA 0.728 5.255 4.527 0.000 0.000 0.308 1131 F C -0.985 174.636 175.800 -0.298 0.000 1.097 1131 F CA -0.962 56.830 58.000 -0.345 0.000 0.953 1131 F CB 0.870 39.416 39.000 -0.755 0.000 1.287 1131 F HN 0.275 nan 8.300 nan 0.000 0.446 1132 D N 2.502 122.772 120.400 -0.216 0.000 2.348 1132 D HA 0.581 5.221 4.640 0.000 0.000 0.249 1132 D C -0.568 175.595 176.300 -0.227 0.000 1.110 1132 D CA 0.196 54.047 54.000 -0.247 0.000 0.967 1132 D CB 1.631 42.377 40.800 -0.089 0.000 1.139 1132 D HN 0.436 nan 8.370 nan 0.000 0.466 1133 I N 0.597 121.056 120.570 -0.184 0.000 2.743 1133 I HA 0.147 4.317 4.170 0.000 0.000 0.292 1133 I C -0.434 175.655 176.117 -0.046 0.000 1.343 1133 I CA -0.665 60.593 61.300 -0.071 0.000 1.038 1133 I CB 1.996 39.920 38.000 -0.126 0.000 1.311 1133 I HN 0.501 nan 8.210 nan 0.000 0.426 1134 E N 3.189 123.389 120.200 -0.000 0.000 2.392 1134 E HA 0.826 5.176 4.350 0.000 0.000 0.269 1134 E C -1.360 175.223 176.600 -0.028 0.000 0.924 1134 E CA -0.659 55.731 56.400 -0.016 0.000 0.784 1134 E CB 3.244 32.942 29.700 -0.003 0.000 1.292 1134 E HN 0.401 nan 8.360 nan 0.000 0.447 1135 T N -0.331 114.193 114.554 -0.051 0.000 2.816 1135 T HA 0.328 4.678 4.350 0.000 0.000 0.299 1135 T C -0.860 173.790 174.700 -0.084 0.000 1.230 1135 T CA -0.692 61.356 62.100 -0.087 0.000 1.007 1135 T CB 1.248 70.035 68.868 -0.134 0.000 1.289 1135 T HN 0.545 nan 8.240 nan 0.000 0.508 1136 N N 1.075 119.702 118.700 -0.121 0.000 2.187 1136 N HA 0.202 4.942 4.740 0.000 0.000 0.212 1136 N C -0.502 174.837 175.510 -0.285 0.000 1.152 1136 N CA -0.077 52.892 53.050 -0.135 0.000 0.872 1136 N CB 0.703 39.150 38.487 -0.066 0.000 1.025 1136 N HN 0.450 nan 8.380 nan 0.000 0.514 1137 K N 0.664 120.907 120.400 -0.262 0.000 2.156 1137 K HA 0.373 4.693 4.320 0.000 0.000 0.254 1137 K C 0.571 177.079 176.600 -0.153 0.000 0.950 1137 K CA -0.545 55.575 56.287 -0.279 0.000 0.849 1137 K CB 2.302 34.642 32.500 -0.267 0.000 1.100 1137 K HN -0.152 nan 8.250 nan 0.000 0.434 1138 K N 0.760 121.089 120.400 -0.117 0.000 2.067 1138 K HA 0.116 4.436 4.320 0.000 0.000 0.203 1138 K C 0.467 177.040 176.600 -0.046 0.000 1.048 1138 K CA 0.854 57.105 56.287 -0.060 0.000 0.954 1138 K CB 0.172 32.652 32.500 -0.033 0.000 0.737 1138 K HN 0.323 nan 8.250 nan 0.000 0.444 1139 M N 2.007 121.579 119.600 -0.047 0.000 2.066 1139 M HA 0.262 4.742 4.480 0.000 0.000 0.340 1139 M C -0.802 175.464 176.300 -0.057 0.000 1.053 1139 M CA -0.630 54.654 55.300 -0.027 0.000 0.983 1139 M CB 1.164 33.766 32.600 0.004 0.000 1.520 1139 M HN -0.149 nan 8.290 nan 0.000 0.428 1140 V N 3.850 123.727 119.914 -0.062 0.000 2.960 1140 V HA 0.747 4.867 4.120 0.000 0.000 0.315 1140 V C -0.097 175.951 176.094 -0.077 0.000 1.087 1140 V CA -0.450 61.793 62.300 -0.095 0.000 0.982 1140 V CB 2.496 34.245 31.823 -0.122 0.000 1.039 1140 V HN 0.960 nan 8.190 nan 0.000 0.437 1141 T N 2.845 117.343 114.554 -0.093 0.000 2.910 1141 T HA 0.530 4.880 4.350 0.000 0.000 0.293 1141 T C 1.210 175.857 174.700 -0.089 0.000 1.015 1141 T CA 0.122 62.178 62.100 -0.073 0.000 1.094 1141 T CB 1.452 70.281 68.868 -0.065 0.000 0.968 1141 T HN 1.281 nan 8.240 nan 0.000 0.521 1142 A N 1.071 123.829 122.820 -0.103 0.000 2.024 1142 A HA -0.158 4.162 4.320 0.000 0.000 0.220 1142 A C 2.359 179.946 177.584 0.005 0.000 1.164 1142 A CA 1.860 53.721 52.037 -0.292 0.000 0.643 1142 A CB -1.001 17.838 19.000 -0.267 0.000 0.806 1142 A HN 0.996 nan 8.150 nan 0.000 0.451 1143 Q N -0.436 119.359 119.800 -0.008 0.000 2.124 1143 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 1143 Q C 2.042 178.018 176.000 -0.039 0.000 0.977 1143 Q CA 1.817 57.452 55.803 -0.281 0.000 0.850 1143 Q CB -0.169 28.227 28.738 -0.571 0.000 0.901 1143 Q HN 0.815 nan 8.270 nan 0.000 0.429 1144 E N -0.080 120.097 120.200 -0.038 0.000 2.072 1144 E HA -0.171 4.179 4.350 0.000 0.000 0.191 1144 E C 2.029 178.633 176.600 0.007 0.000 0.985 1144 E CA 0.955 57.244 56.400 -0.185 0.000 0.801 1144 E CB -0.028 29.318 29.700 -0.590 0.000 0.750 1144 E HN 0.439 nan 8.360 nan 0.000 0.452 1145 L N 0.852 122.131 121.223 0.093 0.000 2.044 1145 L HA -0.147 4.193 4.340 0.000 0.000 0.205 1145 L C 2.553 179.692 176.870 0.448 0.000 1.075 1145 L CA 1.168 56.159 54.840 0.251 0.000 0.747 1145 L CB -0.547 41.720 42.059 0.346 0.000 0.903 1145 L HN 0.201 nan 8.230 nan 0.000 0.435 1146 D N -0.297 120.471 120.400 0.613 0.000 2.133 1146 D HA -0.280 4.360 4.640 0.000 0.000 0.195 1146 D C 2.014 178.700 176.300 0.643 0.000 0.997 1146 D CA 1.464 55.919 54.000 0.759 0.000 0.840 1146 D CB -0.087 41.292 40.800 0.965 0.000 0.947 1146 D HN 0.318 nan 8.370 nan 0.000 0.452 1147 Y N 1.424 122.013 120.300 0.481 0.000 2.036 1147 Y HA -0.218 4.332 4.550 0.000 0.000 0.273 1147 Y C 2.366 178.524 175.900 0.430 0.000 1.135 1147 Y CA 2.356 60.760 58.100 0.507 0.000 1.106 1147 Y CB -0.386 38.304 38.460 0.383 0.000 0.976 1147 Y HN -0.147 nan 8.280 nan 0.000 0.483 1148 K N -0.321 120.356 120.400 0.463 0.000 2.077 1148 K HA -0.255 4.065 4.320 0.000 0.000 0.213 1148 K C 1.983 178.728 176.600 0.241 0.000 1.051 1148 K CA 2.156 58.626 56.287 0.304 0.000 0.929 1148 K CB -0.764 31.941 32.500 0.341 0.000 0.715 1148 K HN 0.272 nan 8.250 nan 0.000 0.451 1149 V N 1.569 121.666 119.914 0.304 0.000 2.231 1149 V HA -0.331 3.790 4.120 0.000 0.000 0.250 1149 V C 2.318 178.505 176.094 0.154 0.000 1.058 1149 V CA 1.982 64.502 62.300 0.367 0.000 1.022 1149 V CB -0.504 31.504 31.823 0.308 0.000 0.640 1149 V HN 0.348 nan 8.190 nan 0.000 0.445 1150 R N -0.046 120.453 120.500 -0.002 0.000 2.096 1150 R HA -0.191 4.149 4.340 0.000 0.000 0.235 1150 R C 2.327 178.520 176.300 -0.178 0.000 1.127 1150 R CA 1.512 57.463 56.100 -0.248 0.000 0.968 1150 R CB -0.426 29.674 30.300 -0.332 0.000 0.861 1150 R HN 0.401 nan 8.270 nan 0.000 0.440 1151 K N 0.925 121.204 120.400 -0.201 0.000 2.026 1151 K HA -0.213 4.107 4.320 0.000 0.000 0.208 1151 K C 1.930 178.459 176.600 -0.118 0.000 1.048 1151 K CA 1.472 57.627 56.287 -0.220 0.000 0.929 1151 K CB -0.615 31.665 32.500 -0.368 0.000 0.713 1151 K HN 0.172 nan 8.250 nan 0.000 0.439 1152 Y N 0.817 121.009 120.300 -0.181 0.000 2.089 1152 Y HA -0.164 4.386 4.550 0.000 0.000 0.282 1152 Y C 1.730 177.417 175.900 -0.355 0.000 1.139 1152 Y CA 2.113 60.046 58.100 -0.279 0.000 1.123 1152 Y CB -0.324 37.850 38.460 -0.476 0.000 0.980 1152 Y HN 0.027 nan 8.280 nan 0.000 0.493 1153 L N -0.614 120.464 121.223 -0.241 0.000 2.127 1153 L HA -0.273 4.067 4.340 0.000 0.000 0.211 1153 L C 2.352 179.038 176.870 -0.307 0.000 1.089 1153 L CA 1.808 56.466 54.840 -0.304 0.000 0.757 1153 L CB -0.932 40.948 42.059 -0.298 0.000 0.899 1153 L HN 0.321 nan 8.230 nan 0.000 0.434 1154 T N -0.848 113.547 114.554 -0.265 0.000 2.674 1154 T HA -0.165 4.185 4.350 0.000 0.000 0.265 1154 T C 1.326 175.953 174.700 -0.120 0.000 1.039 1154 T CA 1.543 63.556 62.100 -0.145 0.000 1.150 1154 T CB -0.154 68.710 68.868 -0.007 0.000 0.864 1154 T HN 0.303 nan 8.240 nan 0.000 0.427 1155 D N 0.702 120.993 120.400 -0.181 0.000 2.363 1155 D HA 0.058 4.698 4.640 0.000 0.000 0.220 1155 D C 1.620 177.758 176.300 -0.269 0.000 0.994 1155 D CA 0.517 54.409 54.000 -0.180 0.000 0.890 1155 D CB -0.039 40.663 40.800 -0.164 0.000 0.906 1155 D HN 0.374 nan 8.370 nan 0.000 0.530 1156 N N -0.647 117.815 118.700 -0.398 0.000 2.380 1156 N HA 0.029 4.769 4.740 0.000 0.000 0.227 1156 N C 1.059 176.420 175.510 -0.248 0.000 1.139 1156 N CA 0.082 52.886 53.050 -0.410 0.000 0.843 1156 N CB 0.850 38.854 38.487 -0.806 0.000 1.327 1156 N HN -0.061 nan 8.380 nan 0.000 0.470 1157 K N 1.129 121.401 120.400 -0.213 0.000 2.413 1157 K HA 0.200 4.520 4.320 0.000 0.000 0.204 1157 K C -0.272 176.331 176.600 0.005 0.000 1.041 1157 K CA -0.043 56.208 56.287 -0.060 0.000 1.082 1157 K CB 0.883 33.369 32.500 -0.025 0.000 0.871 1157 K HN -0.085 nan 8.250 nan 0.000 0.535 1158 Q N 0.081 119.843 119.800 -0.063 0.000 2.475 1158 Q HA -0.186 4.154 4.340 0.000 0.000 0.280 1158 Q C 0.845 176.845 176.000 -0.000 0.000 1.234 1158 Q CA 0.273 56.055 55.803 -0.036 0.000 0.873 1158 Q CB -2.324 26.380 28.738 -0.057 0.000 1.256 1158 Q HN 0.245 nan 8.270 nan 0.000 0.475 1159 L N -1.160 120.011 121.223 -0.086 0.000 2.089 1159 L HA -0.107 4.233 4.340 0.000 0.000 0.213 1159 L C 0.195 176.867 176.870 -0.330 0.000 1.079 1159 L CA 2.078 56.755 54.840 -0.272 0.000 0.758 1159 L CB 0.039 41.643 42.059 -0.759 0.000 0.891 1159 L HN 0.419 nan 8.230 nan 0.000 0.433 1160 Y N -2.008 118.332 120.300 0.067 0.000 2.581 1160 Y HA 0.548 5.098 4.550 0.000 0.000 0.345 1160 Y C 0.216 176.163 175.900 0.077 0.000 1.036 1160 Y CA -0.665 57.510 58.100 0.126 0.000 1.042 1160 Y CB 1.704 40.292 38.460 0.213 0.000 1.289 1160 Y HN -0.046 nan 8.280 nan 0.000 0.471 1161 T N -2.448 112.102 114.554 -0.005 0.000 2.812 1161 T HA 0.242 4.592 4.350 0.000 0.000 0.294 1161 T C -0.710 173.309 174.700 -1.135 0.000 1.159 1161 T CA -1.128 60.654 62.100 -0.529 0.000 1.008 1161 T CB 1.447 70.166 68.868 -0.248 0.000 1.289 1161 T HN 0.498 nan 8.240 nan 0.000 0.514 1162 N N 0.427 118.368 118.700 -1.265 0.000 3.115 1162 N HA 0.461 5.201 4.740 0.000 0.000 0.305 1162 N C 0.450 175.756 175.510 -0.340 0.000 1.305 1162 N CA 0.968 53.483 53.050 -0.891 0.000 1.154 1162 N CB -0.903 37.293 38.487 -0.486 0.000 1.454 1162 N HN 1.053 nan 8.380 nan 0.000 0.551 1163 G N -0.006 108.635 108.800 -0.265 0.000 2.552 1163 G HA2 0.138 4.099 3.960 0.000 0.000 0.137 1163 G HA3 0.138 4.099 3.960 0.000 0.000 0.137 1163 G C -2.924 171.956 174.900 -0.035 0.000 1.135 1163 G CA -0.656 44.387 45.100 -0.095 0.000 1.047 1163 G HN 0.238 nan 8.290 nan 0.000 0.501 1164 P HA 0.476 nan 4.420 nan 0.000 0.274 1164 P C -0.611 176.712 177.300 0.040 0.000 1.260 1164 P CA -0.109 62.998 63.100 0.011 0.000 0.793 1164 P CB 1.231 32.920 31.700 -0.020 0.000 1.048 1165 S N -0.746 114.988 115.700 0.057 0.000 2.521 1165 S HA 0.235 4.706 4.470 0.000 0.000 0.295 1165 S C 0.778 175.354 174.600 -0.039 0.000 1.098 1165 S CA -0.742 57.520 58.200 0.103 0.000 0.999 1165 S CB 0.683 64.112 63.200 0.381 0.000 1.034 1165 S HN 0.403 nan 8.310 nan 0.000 0.483 1166 K N 2.742 123.042 120.400 -0.168 0.000 2.442 1166 K HA -0.033 4.287 4.320 0.000 0.000 0.198 1166 K C -0.793 175.512 176.600 -0.493 0.000 1.044 1166 K CA 1.192 57.248 56.287 -0.386 0.000 0.948 1166 K CB -0.003 32.149 32.500 -0.580 0.000 0.762 1166 K HN 0.621 nan 8.250 nan 0.000 0.472 1167 Y N 0.094 120.416 120.300 0.038 0.000 2.377 1167 Y HA 0.145 4.695 4.550 0.000 0.000 0.339 1167 Y C 0.910 176.765 175.900 -0.075 0.000 1.011 1167 Y CA -1.097 57.030 58.100 0.045 0.000 1.093 1167 Y CB 1.826 40.386 38.460 0.166 0.000 1.201 1167 Y HN -0.070 nan 8.280 nan 0.000 0.455 1168 E N 1.458 121.701 120.200 0.073 0.000 2.028 1168 E HA -0.056 4.294 4.350 0.000 0.000 0.190 1168 E C 0.440 176.974 176.600 -0.110 0.000 0.984 1168 E CA 1.580 57.942 56.400 -0.064 0.000 0.800 1168 E CB 0.139 29.838 29.700 -0.001 0.000 0.758 1168 E HN 0.738 nan 8.360 nan 0.000 0.448 1169 T N -3.609 111.013 114.554 0.113 0.000 2.831 1169 T HA 0.809 5.160 4.350 0.000 0.000 0.287 1169 T C 0.016 174.994 174.700 0.463 0.000 1.070 1169 T CA -0.540 61.716 62.100 0.261 0.000 1.010 1169 T CB 1.870 70.864 68.868 0.210 0.000 1.264 1169 T HN 0.304 nan 8.240 nan 0.000 0.532 1170 G N 0.232 109.342 108.800 0.517 0.000 2.402 1170 G HA2 0.525 4.485 3.960 0.000 0.000 0.301 1170 G HA3 0.525 4.485 3.960 0.000 0.000 0.301 1170 G C -1.823 173.170 174.900 0.155 0.000 1.615 1170 G CA -0.617 44.702 45.100 0.366 0.000 0.889 1170 G HN 1.546 nan 8.290 nan 0.000 0.647 1171 Y N 0.099 120.189 120.300 -0.350 0.000 2.624 1171 Y HA 0.810 5.361 4.550 0.000 0.000 0.334 1171 Y C -1.474 173.993 175.900 -0.722 0.000 1.155 1171 Y CA -1.847 55.842 58.100 -0.685 0.000 1.046 1171 Y CB 1.502 39.906 38.460 -0.092 0.000 1.316 1171 Y HN 0.680 nan 8.280 nan 0.000 0.457 1172 I N 3.276 123.523 120.570 -0.539 0.000 2.377 1172 I HA 0.446 4.616 4.170 0.000 0.000 0.293 1172 I C -1.076 174.971 176.117 -0.117 0.000 0.987 1172 I CA -0.774 60.357 61.300 -0.282 0.000 1.185 1172 I CB 1.345 39.314 38.000 -0.052 0.000 1.341 1172 I HN 0.855 nan 8.210 nan 0.000 0.455 1173 K N 7.111 127.392 120.400 -0.199 0.000 2.244 1173 K HA 0.461 4.781 4.320 0.000 0.000 0.260 1173 K C -1.635 174.646 176.600 -0.532 0.000 0.951 1173 K CA -0.454 55.739 56.287 -0.157 0.000 0.826 1173 K CB 1.215 33.765 32.500 0.084 0.000 1.108 1173 K HN 0.360 nan 8.250 nan 0.000 0.433 1174 F N 4.332 123.975 119.950 -0.513 0.000 2.450 1174 F HA 0.464 4.991 4.527 0.000 0.000 0.332 1174 F C 0.219 175.776 175.800 -0.405 0.000 1.093 1174 F CA -0.744 56.887 58.000 -0.615 0.000 1.003 1174 F CB 1.341 39.574 39.000 -1.279 0.000 1.151 1174 F HN 0.270 nan 8.300 nan 0.000 0.474 1175 I N 4.327 124.878 120.570 -0.033 0.000 2.563 1175 I HA 0.280 4.450 4.170 0.000 0.000 0.276 1175 I C -2.710 173.444 176.117 0.062 0.000 1.074 1175 I CA -1.967 59.339 61.300 0.010 0.000 1.124 1175 I CB 1.189 39.179 38.000 -0.016 0.000 1.225 1175 I HN 0.235 nan 8.210 nan 0.000 0.482 1176 P HA 0.090 nan 4.420 nan 0.000 0.271 1176 P C 0.700 178.041 177.300 0.067 0.000 1.218 1176 P CA -0.312 62.853 63.100 0.108 0.000 0.780 1176 P CB 1.064 32.853 31.700 0.149 0.000 0.901 1177 K N 3.161 123.592 120.400 0.052 0.000 2.013 1177 K HA -0.243 4.077 4.320 0.000 0.000 0.225 1177 K C 1.042 177.663 176.600 0.035 0.000 1.056 1177 K CA 2.328 58.636 56.287 0.035 0.000 0.971 1177 K CB -0.541 31.977 32.500 0.029 0.000 0.731 1177 K HN 0.421 nan 8.250 nan 0.000 0.450 1178 N N -1.257 117.466 118.700 0.039 0.000 2.210 1178 N HA 0.038 4.778 4.740 0.000 0.000 0.203 1178 N C -0.291 175.247 175.510 0.046 0.000 1.175 1178 N CA 0.483 53.555 53.050 0.036 0.000 0.894 1178 N CB 0.586 39.090 38.487 0.028 0.000 1.041 1178 N HN 0.251 nan 8.380 nan 0.000 0.506 1179 K N 1.807 122.244 120.400 0.061 0.000 2.219 1179 K HA 0.472 4.792 4.320 0.000 0.000 0.258 1179 K C 0.456 177.113 176.600 0.095 0.000 1.008 1179 K CA 0.078 56.410 56.287 0.074 0.000 0.928 1179 K CB -0.543 32.009 32.500 0.087 0.000 0.983 1179 K HN 0.304 nan 8.250 nan 0.000 0.484 1180 E N 0.526 120.785 120.200 0.100 0.000 2.392 1180 E HA 0.431 4.781 4.350 0.000 0.000 0.259 1180 E C 0.607 177.326 176.600 0.198 0.000 1.108 1180 E CA 0.054 56.524 56.400 0.116 0.000 0.916 1180 E CB 0.168 29.925 29.700 0.095 0.000 0.989 1180 E HN 1.233 nan 8.360 nan 0.000 0.432 1181 S N -0.361 115.449 115.700 0.183 0.000 2.652 1181 S HA 0.817 5.287 4.470 0.000 0.000 0.270 1181 S C -0.082 174.722 174.600 0.339 0.000 1.243 1181 S CA -0.222 58.107 58.200 0.215 0.000 0.999 1181 S CB 0.213 63.464 63.200 0.086 0.000 0.973 1181 S HN 1.185 nan 8.310 nan 0.000 0.544 1182 F N -2.038 117.975 119.950 0.104 0.000 2.664 1182 F HA 0.903 5.431 4.527 0.000 0.000 0.317 1182 F C -1.257 174.583 175.800 0.067 0.000 1.108 1182 F CA -1.377 56.647 58.000 0.039 0.000 0.957 1182 F CB 1.210 40.159 39.000 -0.085 0.000 1.365 1182 F HN 0.863 nan 8.300 nan 0.000 0.475 1183 W N 0.247 121.497 121.300 -0.083 0.000 3.137 1183 W HA 0.723 5.383 4.660 0.000 0.000 0.324 1183 W C -2.926 173.571 176.519 -0.037 0.000 1.253 1183 W CA -2.183 55.036 57.345 -0.210 0.000 1.183 1183 W CB 0.795 30.190 29.460 -0.109 0.000 1.424 1183 W HN 0.655 nan 8.180 nan 0.000 0.566 1184 F N 1.690 121.775 119.950 0.224 0.000 2.529 1184 F HA 0.179 4.706 4.527 0.000 0.000 0.320 1184 F C 0.134 176.030 175.800 0.162 0.000 1.118 1184 F CA -0.983 57.038 58.000 0.036 0.000 0.915 1184 F CB 2.032 41.120 39.000 0.147 0.000 1.161 1184 F HN 0.132 nan 8.300 nan 0.000 0.445 1185 D N 2.927 123.542 120.400 0.359 0.000 2.325 1185 D HA 0.140 4.781 4.640 0.000 0.000 0.251 1185 D C 0.698 177.241 176.300 0.406 0.000 1.196 1185 D CA 0.090 54.324 54.000 0.390 0.000 0.866 1185 D CB 0.529 41.523 40.800 0.324 0.000 1.101 1185 D HN 0.445 nan 8.370 nan 0.000 0.476 1186 F N 2.194 122.311 119.950 0.279 0.000 2.307 1186 F HA -0.088 4.439 4.527 0.000 0.000 0.301 1186 F C 0.723 176.363 175.800 -0.268 0.000 1.076 1186 F CA 0.388 58.363 58.000 -0.041 0.000 1.383 1186 F CB 0.064 38.833 39.000 -0.386 0.000 1.055 1186 F HN 0.259 nan 8.300 nan 0.000 0.526 1187 F N -0.103 120.083 119.950 0.394 0.000 2.522 1187 F HA 0.394 4.921 4.527 0.000 0.000 0.324 1187 F C -2.014 173.885 175.800 0.164 0.000 1.077 1187 F CA -2.848 55.247 58.000 0.159 0.000 0.944 1187 F CB 0.975 40.095 39.000 0.199 0.000 1.175 1187 F HN -0.395 nan 8.300 nan 0.000 0.468 1188 P HA 0.228 nan 4.420 nan 0.000 0.317 1188 P C -0.946 176.317 177.300 -0.063 0.000 1.307 1188 P CA -0.422 62.675 63.100 -0.004 0.000 0.749 1188 P CB 1.048 32.301 31.700 -0.745 0.000 1.377 1189 E N -0.347 119.766 120.200 -0.145 0.000 2.342 1189 E HA 0.131 4.481 4.350 0.000 0.000 0.257 1189 E C -1.671 174.908 176.600 -0.034 0.000 1.150 1189 E CA -1.544 54.672 56.400 -0.305 0.000 0.926 1189 E CB -0.391 29.242 29.700 -0.111 0.000 1.074 1189 E HN 0.278 nan 8.360 nan 0.000 0.449 1190 P HA -0.195 nan 4.420 nan 0.000 0.214 1190 P C -0.501 176.919 177.300 0.200 0.000 1.169 1190 P CA 1.572 64.717 63.100 0.075 0.000 0.908 1190 P CB 0.232 31.950 31.700 0.031 0.000 0.791 1191 E N -1.031 119.267 120.200 0.163 0.000 2.102 1191 E HA 0.354 4.704 4.350 0.000 0.000 0.263 1191 E C -0.399 176.312 176.600 0.185 0.000 0.894 1191 E CA -0.619 55.864 56.400 0.138 0.000 0.746 1191 E CB 0.447 30.177 29.700 0.049 0.000 1.129 1191 E HN 0.159 nan 8.360 nan 0.000 0.416 1192 F N -0.258 119.706 119.950 0.023 0.000 2.746 1192 F HA 0.828 5.355 4.527 0.000 0.000 0.378 1192 F C -0.208 175.621 175.800 0.049 0.000 1.165 1192 F CA -0.974 57.053 58.000 0.046 0.000 1.089 1192 F CB 1.644 40.680 39.000 0.059 0.000 1.439 1192 F HN 0.104 nan 8.300 nan 0.000 0.516 1193 T N -0.603 113.981 114.554 0.050 0.000 2.993 1193 T HA 0.216 4.566 4.350 0.000 0.000 0.312 1193 T C -0.001 174.822 174.700 0.206 0.000 1.115 1193 T CA -0.470 61.600 62.100 -0.050 0.000 1.027 1193 T CB 1.933 70.809 68.868 0.014 0.000 1.116 1193 T HN 0.813 nan 8.240 nan 0.000 0.464 1194 Q N 1.526 121.431 119.800 0.174 0.000 2.152 1194 Q HA -0.104 4.236 4.340 0.000 0.000 0.206 1194 Q C 2.184 178.204 176.000 0.034 0.000 0.985 1194 Q CA 1.896 57.853 55.803 0.256 0.000 0.863 1194 Q CB -0.188 28.702 28.738 0.255 0.000 0.904 1194 Q HN 0.689 nan 8.270 nan 0.000 0.422 1195 S N 0.473 116.039 115.700 -0.224 0.000 2.351 1195 S HA -0.181 4.289 4.470 0.000 0.000 0.220 1195 S C 1.853 176.395 174.600 -0.097 0.000 1.035 1195 S CA 1.102 59.003 58.200 -0.498 0.000 1.031 1195 S CB 0.029 63.010 63.200 -0.365 0.000 0.928 1195 S HN 0.170 nan 8.310 nan 0.000 0.433 1196 K N -0.013 120.387 120.400 -0.001 0.000 2.032 1196 K HA -0.115 4.205 4.320 0.000 0.000 0.209 1196 K C 2.010 178.601 176.600 -0.014 0.000 1.048 1196 K CA 1.645 57.936 56.287 0.006 0.000 0.927 1196 K CB -0.996 31.550 32.500 0.078 0.000 0.712 1196 K HN 0.640 nan 8.250 nan 0.000 0.441 1197 Y N 1.775 122.088 120.300 0.022 0.000 2.128 1197 Y HA -0.161 4.389 4.550 0.000 0.000 0.284 1197 Y C 2.030 177.853 175.900 -0.128 0.000 1.154 1197 Y CA 1.349 59.451 58.100 0.003 0.000 1.149 1197 Y CB -0.482 38.053 38.460 0.124 0.000 0.976 1197 Y HN -0.053 nan 8.280 nan 0.000 0.505 1198 L N 0.115 121.248 121.223 -0.150 0.000 2.450 1198 L HA -0.251 4.089 4.340 0.000 0.000 0.224 1198 L C 2.209 178.756 176.870 -0.539 0.000 1.149 1198 L CA 0.767 55.465 54.840 -0.236 0.000 0.816 1198 L CB -0.475 41.743 42.059 0.266 0.000 0.932 1198 L HN 0.382 nan 8.230 nan 0.000 0.449 1199 M N -0.041 119.114 119.600 -0.740 0.000 2.623 1199 M HA -0.174 4.306 4.480 0.000 0.000 0.258 1199 M C 1.981 177.875 176.300 -0.676 0.000 1.067 1199 M CA 1.323 56.069 55.300 -0.922 0.000 1.068 1199 M CB -0.518 31.672 32.600 -0.684 0.000 1.409 1199 M HN 0.407 nan 8.290 nan 0.000 0.504 1200 I N -3.485 116.577 120.570 -0.847 0.000 3.083 1200 I HA -0.182 3.988 4.170 0.000 0.000 0.273 1200 I C 0.680 176.307 176.117 -0.818 0.000 1.297 1200 I CA 1.084 61.788 61.300 -0.994 0.000 1.452 1200 I CB -0.570 36.498 38.000 -1.554 0.000 1.078 1200 I HN 0.135 nan 8.210 nan 0.000 0.484 1201 Y N 0.875 120.959 120.300 -0.360 0.000 2.612 1201 Y HA 0.310 4.860 4.550 0.000 0.000 0.250 1201 Y C 2.019 177.897 175.900 -0.036 0.000 1.175 1201 Y CA -0.935 57.081 58.100 -0.140 0.000 1.205 1201 Y CB -0.320 38.133 38.460 -0.012 0.000 1.201 1201 Y HN 0.107 nan 8.280 nan 0.000 0.532 1202 K N 1.084 121.479 120.400 -0.008 0.000 2.217 1202 K HA -0.124 4.196 4.320 0.000 0.000 0.202 1202 K C 1.361 178.000 176.600 0.065 0.000 1.051 1202 K CA 1.533 57.855 56.287 0.058 0.000 0.952 1202 K CB 0.104 32.538 32.500 -0.110 0.000 0.736 1202 K HN 0.351 nan 8.250 nan 0.000 0.453 1203 D N 0.131 120.537 120.400 0.009 0.000 2.269 1203 D HA -0.217 4.423 4.640 0.000 0.000 0.208 1203 D C 0.261 176.579 176.300 0.029 0.000 0.963 1203 D CA 0.641 54.642 54.000 0.003 0.000 0.864 1203 D CB -0.709 40.058 40.800 -0.055 0.000 0.936 1203 D HN 0.179 nan 8.370 nan 0.000 0.505 1204 N N 0.368 119.101 118.700 0.054 0.000 2.725 1204 N HA -0.253 4.487 4.740 0.000 0.000 0.251 1204 N C -1.076 174.441 175.510 0.012 0.000 1.031 1204 N CA 0.797 53.874 53.050 0.045 0.000 0.720 1204 N CB -1.277 37.248 38.487 0.064 0.000 0.930 1204 N HN 0.322 nan 8.380 nan 0.000 0.543 1205 E N 0.617 120.793 120.200 -0.040 0.000 1.944 1205 E HA 0.154 4.504 4.350 0.000 0.000 0.272 1205 E C 0.496 177.049 176.600 -0.077 0.000 1.195 1205 E CA 0.009 56.337 56.400 -0.119 0.000 0.926 1205 E CB 0.026 29.513 29.700 -0.356 0.000 1.051 1205 E HN 0.362 nan 8.360 nan 0.000 0.404 1206 T N 1.662 116.200 114.554 -0.027 0.000 2.754 1206 T HA 0.518 4.868 4.350 0.000 0.000 0.286 1206 T C 0.163 174.864 174.700 0.002 0.000 0.997 1206 T CA -0.603 61.488 62.100 -0.015 0.000 0.982 1206 T CB 0.508 69.381 68.868 0.008 0.000 1.027 1206 T HN 0.339 nan 8.240 nan 0.000 0.529 1207 L N 0.448 121.675 121.223 0.007 0.000 2.465 1207 L HA 0.402 4.742 4.340 0.000 0.000 0.257 1207 L C -1.030 175.854 176.870 0.023 0.000 0.988 1207 L CA -1.194 53.669 54.840 0.037 0.000 0.827 1207 L CB 2.293 44.389 42.059 0.062 0.000 1.397 1207 L HN 0.725 nan 8.230 nan 0.000 0.410 1208 D N 0.196 120.615 120.400 0.033 0.000 2.383 1208 D HA 0.079 4.719 4.640 0.000 0.000 0.245 1208 D C 1.129 177.438 176.300 0.016 0.000 1.263 1208 D CA 0.009 54.020 54.000 0.018 0.000 0.936 1208 D CB 0.939 41.752 40.800 0.022 0.000 1.053 1208 D HN 0.512 nan 8.370 nan 0.000 0.507 1209 S N 2.602 118.301 115.700 -0.001 0.000 2.584 1209 S HA -0.201 4.269 4.470 0.000 0.000 0.240 1209 S C 1.377 175.972 174.600 -0.009 0.000 0.975 1209 S CA 0.392 58.588 58.200 -0.006 0.000 0.949 1209 S CB -0.267 62.916 63.200 -0.029 0.000 0.761 1209 S HN 0.524 nan 8.310 nan 0.000 0.536 1210 N N 0.912 119.609 118.700 -0.005 0.000 2.236 1210 N HA 0.049 4.789 4.740 0.000 0.000 0.196 1210 N C 1.107 176.615 175.510 -0.003 0.000 1.114 1210 N CA 0.941 53.986 53.050 -0.007 0.000 0.859 1210 N CB 0.498 38.981 38.487 -0.006 0.000 0.982 1210 N HN 0.578 nan 8.380 nan 0.000 0.493 1211 T N -5.138 109.419 114.554 0.005 0.000 3.092 1211 T HA 0.307 4.657 4.350 0.000 0.000 0.273 1211 T C 0.099 174.809 174.700 0.016 0.000 0.898 1211 T CA -0.399 61.705 62.100 0.008 0.000 0.868 1211 T CB -0.284 68.592 68.868 0.014 0.000 1.228 1211 T HN -0.120 nan 8.240 nan 0.000 0.555 1212 S N 2.180 117.898 115.700 0.029 0.000 2.580 1212 S HA 0.517 4.988 4.470 0.000 0.000 0.274 1212 S C -0.285 174.328 174.600 0.023 0.000 1.329 1212 S CA -0.532 57.700 58.200 0.052 0.000 1.036 1212 S CB 1.073 64.332 63.200 0.098 0.000 0.919 1212 S HN 0.537 nan 8.310 nan 0.000 0.515 1213 Q N 0.844 120.650 119.800 0.010 0.000 2.399 1213 Q HA 0.714 5.054 4.340 0.000 0.000 0.276 1213 Q C -1.086 174.844 176.000 -0.117 0.000 1.098 1213 Q CA -0.594 55.176 55.803 -0.055 0.000 0.827 1213 Q CB 2.052 30.754 28.738 -0.060 0.000 1.386 1213 Q HN 0.545 nan 8.270 nan 0.000 0.443 1214 I N 1.043 121.489 120.570 -0.207 0.000 2.534 1214 I HA 0.332 4.502 4.170 0.000 0.000 0.288 1214 I C -0.957 174.965 176.117 -0.324 0.000 1.077 1214 I CA -0.474 60.605 61.300 -0.367 0.000 1.051 1214 I CB 2.104 39.864 38.000 -0.400 0.000 1.234 1214 I HN 0.527 nan 8.210 nan 0.000 0.425 1215 E N 5.359 125.362 120.200 -0.328 0.000 2.288 1215 E HA 0.723 5.073 4.350 0.000 0.000 0.268 1215 E C -1.457 174.929 176.600 -0.357 0.000 0.885 1215 E CA -0.943 55.268 56.400 -0.314 0.000 0.767 1215 E CB 3.539 33.137 29.700 -0.170 0.000 1.220 1215 E HN 0.161 nan 8.360 nan 0.000 0.427 1216 V N 2.312 121.921 119.914 -0.508 0.000 2.656 1216 V HA 0.358 4.478 4.120 0.000 0.000 0.307 1216 V C -1.509 174.122 176.094 -0.772 0.000 1.051 1216 V CA -0.793 61.257 62.300 -0.417 0.000 0.893 1216 V CB 1.209 32.966 31.823 -0.110 0.000 0.999 1216 V HN 0.602 nan 8.190 nan 0.000 0.426 1217 Y N 4.943 124.886 120.300 -0.595 0.000 2.363 1217 Y HA 0.693 5.244 4.550 0.000 0.000 0.325 1217 Y C -0.241 175.424 175.900 -0.392 0.000 0.984 1217 Y CA -0.487 57.271 58.100 -0.570 0.000 1.248 1217 Y CB 1.520 39.424 38.460 -0.926 0.000 1.116 1217 Y HN 0.403 nan 8.280 nan 0.000 0.470 1218 L N 3.298 124.421 121.223 -0.167 0.000 2.342 1218 L HA 0.831 5.171 4.340 0.000 0.000 0.271 1218 L C -0.058 176.803 176.870 -0.015 0.000 1.008 1218 L CA -0.797 53.949 54.840 -0.156 0.000 0.818 1218 L CB 2.497 44.206 42.059 -0.583 0.000 1.296 1218 L HN 0.624 nan 8.230 nan 0.000 0.427 1219 T N -2.009 112.623 114.554 0.131 0.000 2.903 1219 T HA 0.654 5.004 4.350 0.000 0.000 0.299 1219 T C -0.247 174.626 174.700 0.287 0.000 1.093 1219 T CA -0.632 61.575 62.100 0.178 0.000 1.002 1219 T CB 1.954 70.898 68.868 0.127 0.000 1.127 1219 T HN 0.471 nan 8.240 nan 0.000 0.488 1220 T N 0.000 114.675 114.554 0.202 0.000 3.816 1220 T HA 0.000 4.350 4.350 0.000 0.000 0.228 1220 T CA 0.000 62.173 62.100 0.122 0.000 1.349 1220 T CB 0.000 68.903 68.868 0.059 0.000 0.612 1220 T HN 0.000 nan 8.240 nan 0.000 0.658