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 1ywk_1_A DATA FIRST_RESID 998 DATA SEQUENCE LQNMETRYTH SPADIRHYST EQLRDEFLVE KVFIPGAISL TYTHNDRMIF DATA SEQUENCE GGVTPTTEEL EIILDKELGV DYFLERRELG VINIGGPGFI EIDGAKETMK DATA SEQUENCE KQDGYYIGKE TKHVRFSSEN PDNPAKFYIS CVPAHHKYPN VKISIDEITP DATA SEQUENCE METGDPLTLN QRKIYQYIHP NVCESCQLQM GYTILEPGSA WNTXXXXXXX DATA SEQUENCE XRMEAYVYFD MEEDTRIFHM MGKPDETKHL VMSNEQAAIS PSWSIHSGVG DATA SEQUENCE TSNYSFIWAM CGE 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 998 L HA 0.000 nan 4.340 nan 0.000 0.249 998 L C 0.000 176.852 176.870 -0.030 0.000 1.165 998 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 998 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 999 Q N 2.225 121.998 119.800 -0.045 0.000 2.433 999 Q HA 0.669 5.010 4.340 0.002 0.000 0.279 999 Q C -1.844 174.109 176.000 -0.078 0.000 1.105 999 Q CA -0.716 55.047 55.803 -0.067 0.000 0.815 999 Q CB 2.221 30.912 28.738 -0.080 0.000 1.403 999 Q HN 0.692 nan 8.270 nan 0.000 0.435 1000 N N 2.522 121.162 118.700 -0.100 0.000 2.516 1000 N HA 0.293 5.034 4.740 0.002 0.000 0.268 1000 N C -2.091 173.341 175.510 -0.130 0.000 1.096 1000 N CA -0.314 52.675 53.050 -0.102 0.000 0.954 1000 N CB 2.103 40.539 38.487 -0.085 0.000 1.676 1000 N HN 0.831 nan 8.380 nan 0.000 0.490 1001 M N 2.813 122.336 119.600 -0.127 0.000 2.067 1001 M HA 0.266 4.747 4.480 0.002 0.000 0.286 1001 M C -1.045 175.175 176.300 -0.133 0.000 0.922 1001 M CA -0.524 54.691 55.300 -0.142 0.000 0.937 1001 M CB 1.089 33.611 32.600 -0.129 0.000 1.550 1001 M HN 0.453 nan 8.290 nan 0.000 0.433 1002 E N 3.702 123.816 120.200 -0.143 0.000 2.229 1002 E HA 0.237 4.588 4.350 0.002 0.000 0.283 1002 E C -0.630 175.893 176.600 -0.129 0.000 1.030 1002 E CA -0.143 56.180 56.400 -0.128 0.000 0.836 1002 E CB 1.140 30.771 29.700 -0.116 0.000 1.068 1002 E HN 0.708 nan 8.360 nan 0.000 0.401 1003 T N 2.958 117.424 114.554 -0.147 0.000 2.909 1003 T HA 0.438 4.789 4.350 0.002 0.000 0.286 1003 T C -0.072 174.509 174.700 -0.199 0.000 1.002 1003 T CA -0.724 61.282 62.100 -0.156 0.000 1.074 1003 T CB 0.970 69.666 68.868 -0.286 0.000 0.984 1003 T HN 0.453 nan 8.240 nan 0.000 0.495 1004 R N 2.381 122.789 120.500 -0.153 0.000 2.514 1004 R HA 0.289 4.630 4.340 0.002 0.000 0.296 1004 R C -0.979 175.296 176.300 -0.041 0.000 1.012 1004 R CA -0.660 55.367 56.100 -0.121 0.000 0.897 1004 R CB 1.629 31.913 30.300 -0.027 0.000 1.184 1004 R HN 0.708 nan 8.270 nan 0.000 0.440 1005 Y N 0.900 121.287 120.300 0.144 0.000 2.357 1005 Y HA 0.054 4.605 4.550 0.001 0.000 0.340 1005 Y C 1.719 177.499 175.900 -0.201 0.000 1.260 1005 Y CA 0.178 58.320 58.100 0.069 0.000 1.425 1005 Y CB 0.747 39.177 38.460 -0.049 0.000 1.326 1005 Y HN 0.511 nan 8.280 nan 0.000 0.580 1006 T N -1.305 113.250 114.554 0.001 0.000 2.912 1006 T HA 0.502 4.853 4.350 0.002 0.000 0.280 1006 T C -0.580 173.919 174.700 -0.336 0.000 0.989 1006 T CA -0.796 61.267 62.100 -0.063 0.000 0.995 1006 T CB 1.252 70.232 68.868 0.188 0.000 1.077 1006 T HN 0.585 nan 8.240 nan 0.000 0.531 1007 H N -0.433 118.892 119.070 0.425 0.000 3.043 1007 H HA 0.671 5.228 4.556 0.002 0.000 0.302 1007 H C -0.254 175.264 175.328 0.317 0.000 1.506 1007 H CA -0.790 55.454 56.048 0.327 0.000 1.282 1007 H CB 1.472 31.418 29.762 0.307 0.000 1.914 1007 H HN 0.857 nan 8.280 nan 0.000 0.625 1008 S N 0.576 116.351 115.700 0.125 0.000 2.607 1008 S HA 0.246 4.716 4.470 0.002 0.000 0.303 1008 S C -2.050 172.112 174.600 -0.730 0.000 1.086 1008 S CA -1.427 56.550 58.200 -0.373 0.000 0.995 1008 S CB 2.738 65.794 63.200 -0.239 0.000 1.084 1008 S HN 0.358 nan 8.310 nan 0.000 0.507 1009 P HA -0.153 nan 4.420 nan 0.000 0.220 1009 P C 1.239 178.263 177.300 -0.460 0.000 1.144 1009 P CA 1.738 64.219 63.100 -1.032 0.000 0.800 1009 P CB -0.185 31.017 31.700 -0.829 0.000 0.772 1010 A N 0.249 122.862 122.820 -0.345 0.000 1.903 1010 A HA -0.103 4.218 4.320 0.002 0.000 0.213 1010 A C 2.056 179.562 177.584 -0.129 0.000 1.185 1010 A CA 1.276 53.207 52.037 -0.177 0.000 0.628 1010 A CB -0.944 17.983 19.000 -0.122 0.000 0.830 1010 A HN 0.038 nan 8.150 nan 0.000 0.446 1011 D N 0.035 120.350 120.400 -0.141 0.000 2.149 1011 D HA -0.158 4.483 4.640 0.002 0.000 0.198 1011 D C 1.710 177.832 176.300 -0.298 0.000 0.990 1011 D CA 1.477 55.419 54.000 -0.098 0.000 0.839 1011 D CB -0.247 40.555 40.800 0.004 0.000 0.948 1011 D HN 0.550 nan 8.370 nan 0.000 0.460 1012 I N 0.570 120.846 120.570 -0.491 0.000 3.059 1012 I HA -0.093 4.078 4.170 0.002 0.000 0.270 1012 I C 2.300 178.237 176.117 -0.301 0.000 1.238 1012 I CA 0.233 61.038 61.300 -0.826 0.000 1.478 1012 I CB 0.058 37.780 38.000 -0.463 0.000 1.097 1012 I HN -0.167 nan 8.210 nan 0.000 0.455 1013 R N 0.496 120.895 120.500 -0.169 0.000 2.140 1013 R HA -0.268 4.073 4.340 0.002 0.000 0.250 1013 R C 0.863 177.030 176.300 -0.222 0.000 1.150 1013 R CA 2.355 58.364 56.100 -0.151 0.000 0.966 1013 R CB -0.302 29.942 30.300 -0.094 0.000 0.869 1013 R HN 0.530 nan 8.270 nan 0.000 0.445 1014 H N -1.947 117.152 119.070 0.049 0.000 2.486 1014 H HA 0.176 4.732 4.556 0.001 0.000 0.284 1014 H C -0.880 174.561 175.328 0.188 0.000 1.103 1014 H CA -0.557 55.547 56.048 0.093 0.000 1.089 1014 H CB 0.164 29.966 29.762 0.066 0.000 1.603 1014 H HN 0.059 nan 8.280 nan 0.000 0.557 1015 Y N 1.999 122.347 120.300 0.081 0.000 2.702 1015 Y HA -0.010 4.542 4.550 0.002 0.000 0.336 1015 Y C 1.259 177.186 175.900 0.045 0.000 1.235 1015 Y CA -0.547 57.592 58.100 0.066 0.000 1.492 1015 Y CB 0.438 38.948 38.460 0.082 0.000 1.308 1015 Y HN 0.214 nan 8.280 nan 0.000 0.589 1016 S N 0.400 116.150 115.700 0.082 0.000 2.669 1016 S HA 0.161 4.631 4.470 0.002 0.000 0.270 1016 S C 1.159 175.777 174.600 0.030 0.000 1.225 1016 S CA -0.261 57.962 58.200 0.038 0.000 0.991 1016 S CB 1.237 64.434 63.200 -0.006 0.000 0.987 1016 S HN 0.670 nan 8.310 nan 0.000 0.552 1017 T N 0.739 115.301 114.554 0.014 0.000 2.737 1017 T HA -0.155 4.196 4.350 0.002 0.000 0.269 1017 T C 1.615 176.321 174.700 0.010 0.000 1.040 1017 T CA 1.976 64.079 62.100 0.005 0.000 1.142 1017 T CB -0.560 68.303 68.868 -0.008 0.000 0.861 1017 T HN 0.813 nan 8.240 nan 0.000 0.456 1018 E N 0.719 120.912 120.200 -0.011 0.000 2.007 1018 E HA -0.197 4.154 4.350 0.002 0.000 0.194 1018 E C 2.313 178.883 176.600 -0.050 0.000 0.999 1018 E CA 1.205 57.589 56.400 -0.026 0.000 0.811 1018 E CB -0.087 29.590 29.700 -0.038 0.000 0.762 1018 E HN 0.575 nan 8.360 nan 0.000 0.450 1019 Q N 0.464 120.185 119.800 -0.132 0.000 2.062 1019 Q HA -0.242 4.099 4.340 0.002 0.000 0.209 1019 Q C 2.562 178.492 176.000 -0.117 0.000 0.996 1019 Q CA 1.826 57.439 55.803 -0.317 0.000 0.859 1019 Q CB -0.425 27.866 28.738 -0.744 0.000 0.920 1019 Q HN 0.380 nan 8.270 nan 0.000 0.415 1020 L N 0.387 121.687 121.223 0.128 0.000 1.997 1020 L HA -0.275 4.066 4.340 0.002 0.000 0.216 1020 L C 2.729 179.804 176.870 0.341 0.000 1.074 1020 L CA 1.667 56.759 54.840 0.420 0.000 0.763 1020 L CB -0.403 41.827 42.059 0.285 0.000 0.890 1020 L HN 0.239 nan 8.230 nan 0.000 0.434 1021 R N -0.332 120.267 120.500 0.164 0.000 2.083 1021 R HA -0.184 4.157 4.340 0.002 0.000 0.237 1021 R C 1.931 178.288 176.300 0.094 0.000 1.137 1021 R CA 1.686 57.859 56.100 0.122 0.000 0.951 1021 R CB -0.545 29.788 30.300 0.055 0.000 0.851 1021 R HN 0.429 nan 8.270 nan 0.000 0.434 1022 D N 0.252 120.675 120.400 0.039 0.000 2.149 1022 D HA -0.146 4.495 4.640 0.002 0.000 0.198 1022 D C 1.747 178.045 176.300 -0.004 0.000 0.990 1022 D CA 1.181 55.182 54.000 0.002 0.000 0.839 1022 D CB 0.041 40.815 40.800 -0.044 0.000 0.948 1022 D HN 0.238 nan 8.370 nan 0.000 0.460 1023 E N -0.657 119.529 120.200 -0.023 0.000 2.166 1023 E HA 0.038 4.389 4.350 0.002 0.000 0.192 1023 E C 1.616 177.984 176.600 -0.385 0.000 0.967 1023 E CA 0.353 56.622 56.400 -0.218 0.000 0.840 1023 E CB -0.138 29.336 29.700 -0.378 0.000 0.795 1023 E HN 0.370 nan 8.360 nan 0.000 0.470 1024 F N -0.103 119.966 119.950 0.198 0.000 2.678 1024 F HA 0.243 4.771 4.527 0.001 0.000 0.305 1024 F C 0.638 176.508 175.800 0.116 0.000 1.090 1024 F CA -0.482 57.617 58.000 0.164 0.000 1.272 1024 F CB 0.578 39.672 39.000 0.158 0.000 1.060 1024 F HN -0.112 nan 8.300 nan 0.000 0.576 1025 L N 0.878 122.236 121.223 0.225 0.000 2.322 1025 L HA 0.674 5.015 4.340 0.002 0.000 0.281 1025 L C -0.727 176.211 176.870 0.112 0.000 1.014 1025 L CA -0.718 54.212 54.840 0.149 0.000 0.815 1025 L CB 1.558 43.681 42.059 0.107 0.000 1.247 1025 L HN -0.212 nan 8.230 nan 0.000 0.421 1026 V N 5.949 125.936 119.914 0.123 0.000 2.311 1026 V HA 0.297 4.418 4.120 0.002 0.000 0.275 1026 V C 0.817 176.946 176.094 0.058 0.000 1.022 1026 V CA -0.328 62.025 62.300 0.088 0.000 0.830 1026 V CB 0.823 32.730 31.823 0.140 0.000 1.012 1026 V HN 0.902 nan 8.190 nan 0.000 0.452 1027 E N 2.852 123.070 120.200 0.029 0.000 2.107 1027 E HA -0.033 4.318 4.350 0.002 0.000 0.191 1027 E C 0.293 176.904 176.600 0.017 0.000 0.982 1027 E CA 0.790 57.203 56.400 0.021 0.000 0.809 1027 E CB 0.320 30.026 29.700 0.010 0.000 0.756 1027 E HN 0.521 nan 8.360 nan 0.000 0.459 1028 K N 0.647 121.044 120.400 -0.005 0.000 2.450 1028 K HA 0.255 4.576 4.320 0.002 0.000 0.257 1028 K C -0.063 176.494 176.600 -0.072 0.000 0.953 1028 K CA -0.310 55.968 56.287 -0.015 0.000 0.844 1028 K CB 2.322 34.813 32.500 -0.016 0.000 1.103 1028 K HN -0.156 nan 8.250 nan 0.000 0.429 1029 V N 2.518 122.360 119.914 -0.119 0.000 2.908 1029 V HA 0.159 4.280 4.120 0.002 0.000 0.240 1029 V C -0.094 175.671 176.094 -0.549 0.000 1.117 1029 V CA 0.423 62.506 62.300 -0.360 0.000 1.133 1029 V CB 0.187 31.709 31.823 -0.502 0.000 0.857 1029 V HN 0.548 nan 8.190 nan 0.000 0.478 1030 F N 1.424 121.389 119.950 0.024 0.000 2.363 1030 F HA 0.517 5.044 4.527 0.001 0.000 0.366 1030 F C -0.181 175.613 175.800 -0.010 0.000 1.083 1030 F CA -0.330 57.668 58.000 -0.003 0.000 1.176 1030 F CB 1.065 40.053 39.000 -0.020 0.000 1.432 1030 F HN -0.018 nan 8.300 nan 0.000 0.482 1031 I N 6.068 126.695 120.570 0.094 0.000 2.306 1031 I HA 0.412 4.583 4.170 0.002 0.000 0.288 1031 I C -2.125 174.027 176.117 0.059 0.000 1.036 1031 I CA -2.599 58.737 61.300 0.060 0.000 1.221 1031 I CB 1.031 39.040 38.000 0.015 0.000 1.385 1031 I HN 0.148 nan 8.210 nan 0.000 0.472 1032 P HA -0.004 nan 4.420 nan 0.000 0.259 1032 P C 0.713 178.035 177.300 0.037 0.000 1.163 1032 P CA 1.291 64.420 63.100 0.048 0.000 0.760 1032 P CB 0.632 32.353 31.700 0.034 0.000 0.762 1033 G N 1.457 110.283 108.800 0.044 0.000 2.195 1033 G HA2 -0.039 3.922 3.960 0.002 0.000 0.246 1033 G HA3 -0.039 3.922 3.960 0.002 0.000 0.246 1033 G C 0.130 175.049 174.900 0.032 0.000 0.984 1033 G CA 0.170 45.293 45.100 0.038 0.000 0.633 1033 G HN 0.955 nan 8.290 nan 0.000 0.525 1034 A N -0.657 122.179 122.820 0.027 0.000 2.569 1034 A HA 0.877 5.198 4.320 0.002 0.000 0.290 1034 A C -0.418 177.163 177.584 -0.006 0.000 1.136 1034 A CA -0.257 51.783 52.037 0.006 0.000 0.710 1034 A CB 1.205 20.199 19.000 -0.009 0.000 1.303 1034 A HN 1.757 nan 8.150 nan 0.000 0.413 1035 I N -0.807 119.740 120.570 -0.038 0.000 2.354 1035 I HA 0.726 4.897 4.170 0.002 0.000 0.292 1035 I C -0.374 175.678 176.117 -0.108 0.000 0.989 1035 I CA -0.180 61.074 61.300 -0.078 0.000 1.188 1035 I CB 1.823 39.761 38.000 -0.103 0.000 1.342 1035 I HN 0.367 nan 8.210 nan 0.000 0.457 1036 S N 7.757 123.375 115.700 -0.136 0.000 2.498 1036 S HA 0.673 5.143 4.470 0.002 0.000 0.324 1036 S C -0.711 173.749 174.600 -0.233 0.000 1.071 1036 S CA -0.626 57.477 58.200 -0.163 0.000 1.113 1036 S CB 0.306 63.417 63.200 -0.149 0.000 0.976 1036 S HN 0.643 nan 8.310 nan 0.000 0.462 1037 L N 3.148 124.227 121.223 -0.241 0.000 2.323 1037 L HA 0.727 5.068 4.340 0.002 0.000 0.265 1037 L C -0.055 176.602 176.870 -0.353 0.000 1.012 1037 L CA -0.831 53.819 54.840 -0.316 0.000 0.820 1037 L CB 2.475 44.382 42.059 -0.254 0.000 1.334 1037 L HN 0.603 nan 8.230 nan 0.000 0.427 1038 T N -0.370 113.856 114.554 -0.545 0.000 2.928 1038 T HA 0.377 4.728 4.350 0.002 0.000 0.296 1038 T C -1.547 172.915 174.700 -0.397 0.000 1.000 1038 T CA -0.384 61.411 62.100 -0.508 0.000 0.989 1038 T CB 0.883 69.344 68.868 -0.679 0.000 1.005 1038 T HN 0.429 nan 8.240 nan 0.000 0.442 1039 Y N 3.974 124.098 120.300 -0.293 0.000 2.385 1039 Y HA 0.529 5.080 4.550 0.001 0.000 0.341 1039 Y C 0.377 176.165 175.900 -0.187 0.000 0.965 1039 Y CA -0.389 57.586 58.100 -0.208 0.000 1.180 1039 Y CB 1.156 39.480 38.460 -0.226 0.000 1.139 1039 Y HN 0.750 nan 8.280 nan 0.000 0.502 1040 T N 5.427 119.864 114.554 -0.196 0.000 2.795 1040 T HA 0.151 4.502 4.350 0.002 0.000 0.282 1040 T C 0.797 175.393 174.700 -0.173 0.000 0.980 1040 T CA -0.397 61.668 62.100 -0.059 0.000 1.012 1040 T CB 0.434 69.373 68.868 0.117 0.000 0.936 1040 T HN 0.803 nan 8.240 nan 0.000 0.457 1041 H N 3.694 122.804 119.070 0.067 0.000 2.561 1041 H HA 0.056 4.612 4.556 0.001 0.000 0.278 1041 H C 0.590 175.962 175.328 0.074 0.000 1.014 1041 H CA 0.497 56.616 56.048 0.117 0.000 1.211 1041 H CB 0.089 29.971 29.762 0.199 0.000 1.365 1041 H HN 0.550 nan 8.280 nan 0.000 0.594 1042 N N 1.800 120.585 118.700 0.140 0.000 2.406 1042 N HA -0.051 4.690 4.740 0.002 0.000 0.269 1042 N C -0.141 175.399 175.510 0.050 0.000 1.210 1042 N CA 0.065 53.181 53.050 0.111 0.000 0.966 1042 N CB 0.199 38.741 38.487 0.091 0.000 1.293 1042 N HN 0.123 nan 8.380 nan 0.000 0.491 1043 D N 1.800 122.241 120.400 0.069 0.000 3.077 1043 D HA -0.260 4.381 4.640 0.002 0.000 0.217 1043 D C -0.133 176.144 176.300 -0.038 0.000 1.162 1043 D CA 0.654 54.674 54.000 0.034 0.000 0.943 1043 D CB -0.502 40.315 40.800 0.028 0.000 1.122 1043 D HN 0.708 nan 8.370 nan 0.000 0.413 1044 R N -1.664 118.765 120.500 -0.119 0.000 3.651 1044 R HA -0.204 4.137 4.340 0.002 0.000 0.292 1044 R C 0.741 176.760 176.300 -0.469 0.000 1.161 1044 R CA 1.183 57.048 56.100 -0.392 0.000 0.787 1044 R CB -1.674 28.544 30.300 -0.136 0.000 1.249 1044 R HN 0.481 nan 8.270 nan 0.000 0.476 1045 M N 1.513 120.940 119.600 -0.289 0.000 2.217 1045 M HA 0.288 4.769 4.480 0.002 0.000 0.354 1045 M C -0.038 176.160 176.300 -0.170 0.000 1.225 1045 M CA -0.285 54.924 55.300 -0.153 0.000 1.137 1045 M CB 0.615 33.200 32.600 -0.026 0.000 1.576 1045 M HN 0.224 nan 8.290 nan 0.000 0.461 1046 I N 5.622 126.147 120.570 -0.074 0.000 2.389 1046 I HA 0.653 4.824 4.170 0.002 0.000 0.288 1046 I C -1.652 174.490 176.117 0.043 0.000 0.999 1046 I CA -0.418 60.855 61.300 -0.044 0.000 1.129 1046 I CB 1.015 39.048 38.000 0.055 0.000 1.288 1046 I HN 0.662 nan 8.210 nan 0.000 0.444 1047 F N 4.635 124.501 119.950 -0.141 0.000 2.640 1047 F HA 1.094 5.621 4.527 0.001 0.000 0.324 1047 F C 0.154 175.804 175.800 -0.250 0.000 1.077 1047 F CA -0.420 57.436 58.000 -0.240 0.000 0.965 1047 F CB 1.223 40.086 39.000 -0.228 0.000 1.351 1047 F HN 0.950 nan 8.300 nan 0.000 0.487 1048 G N -0.855 107.745 108.800 -0.334 0.000 2.352 1048 G HA2 0.476 4.437 3.960 0.002 0.000 0.283 1048 G HA3 0.476 4.437 3.960 0.002 0.000 0.283 1048 G C -1.510 173.169 174.900 -0.368 0.000 1.308 1048 G CA -0.313 44.578 45.100 -0.348 0.000 0.892 1048 G HN 1.445 nan 8.290 nan 0.000 0.504 1049 G N -1.240 107.342 108.800 -0.364 0.000 2.609 1049 G HA2 0.691 4.652 3.960 0.002 0.000 0.308 1049 G HA3 0.691 4.652 3.960 0.002 0.000 0.308 1049 G C -0.942 173.898 174.900 -0.100 0.000 1.369 1049 G CA 0.128 45.064 45.100 -0.273 0.000 0.958 1049 G HN 1.723 nan 8.290 nan 0.000 0.499 1050 V N 2.708 122.586 119.914 -0.059 0.000 2.311 1050 V HA 0.727 4.848 4.120 0.002 0.000 0.275 1050 V C -0.044 176.104 176.094 0.091 0.000 1.022 1050 V CA -0.265 61.990 62.300 -0.074 0.000 0.830 1050 V CB 1.168 32.804 31.823 -0.310 0.000 1.012 1050 V HN 0.763 nan 8.190 nan 0.000 0.452 1051 T N 9.075 123.706 114.554 0.128 0.000 3.053 1051 T HA 0.512 4.863 4.350 0.002 0.000 0.363 1051 T C -2.472 172.294 174.700 0.111 0.000 1.239 1051 T CA -1.812 60.365 62.100 0.129 0.000 1.071 1051 T CB 1.068 70.018 68.868 0.138 0.000 1.089 1051 T HN 0.715 nan 8.240 nan 0.000 0.527 1052 P HA 0.250 nan 4.420 nan 0.000 0.275 1052 P C 0.388 177.752 177.300 0.106 0.000 1.228 1052 P CA -0.156 63.036 63.100 0.154 0.000 0.786 1052 P CB 1.713 33.560 31.700 0.245 0.000 0.927 1053 T N -1.697 112.908 114.554 0.085 0.000 3.429 1053 T HA 0.060 4.411 4.350 0.002 0.000 0.212 1053 T C 1.338 176.078 174.700 0.065 0.000 0.980 1053 T CA 0.875 63.012 62.100 0.062 0.000 1.201 1053 T CB -1.037 67.856 68.868 0.042 0.000 1.289 1053 T HN 0.408 nan 8.240 nan 0.000 0.346 1054 T N -0.677 113.910 114.554 0.055 0.000 3.145 1054 T HA 0.400 4.751 4.350 0.002 0.000 0.255 1054 T C 0.133 174.864 174.700 0.051 0.000 1.039 1054 T CA -0.316 61.814 62.100 0.049 0.000 0.928 1054 T CB -0.164 68.725 68.868 0.035 0.000 1.029 1054 T HN 0.691 nan 8.240 nan 0.000 0.554 1055 E N 1.631 121.869 120.200 0.064 0.000 2.397 1055 E HA 0.197 4.548 4.350 0.002 0.000 0.293 1055 E C -1.081 175.569 176.600 0.083 0.000 0.930 1055 E CA -0.645 55.791 56.400 0.060 0.000 0.793 1055 E CB 1.499 31.224 29.700 0.043 0.000 1.259 1055 E HN 0.595 nan 8.360 nan 0.000 0.406 1056 E N 4.480 124.730 120.200 0.085 0.000 2.437 1056 E HA 0.166 4.517 4.350 0.002 0.000 0.263 1056 E C -0.557 176.104 176.600 0.102 0.000 1.030 1056 E CA 0.036 56.501 56.400 0.109 0.000 0.934 1056 E CB 0.812 30.558 29.700 0.077 0.000 0.943 1056 E HN 0.320 nan 8.360 nan 0.000 0.444 1057 L N 1.560 122.873 121.223 0.151 0.000 2.333 1057 L HA 0.514 4.854 4.340 0.002 0.000 0.269 1057 L C -0.215 176.759 176.870 0.172 0.000 1.010 1057 L CA -0.849 54.077 54.840 0.144 0.000 0.818 1057 L CB 1.889 44.042 42.059 0.156 0.000 1.306 1057 L HN 0.771 nan 8.230 nan 0.000 0.430 1058 E N 2.177 122.442 120.200 0.109 0.000 2.304 1058 E HA 0.376 4.727 4.350 0.002 0.000 0.277 1058 E C -1.376 175.231 176.600 0.012 0.000 0.898 1058 E CA -0.671 55.781 56.400 0.087 0.000 0.764 1058 E CB 1.906 31.638 29.700 0.053 0.000 1.216 1058 E HN 0.506 nan 8.360 nan 0.000 0.419 1059 I N 6.416 126.957 120.570 -0.048 0.000 2.483 1059 I HA 0.117 4.288 4.170 0.002 0.000 0.291 1059 I C 0.267 176.211 176.117 -0.288 0.000 1.112 1059 I CA -0.017 61.101 61.300 -0.304 0.000 1.350 1059 I CB -0.130 37.428 38.000 -0.736 0.000 1.419 1059 I HN 0.433 nan 8.210 nan 0.000 0.523 1060 I N 5.325 125.786 120.570 -0.183 0.000 2.330 1060 I HA 0.572 4.743 4.170 0.002 0.000 0.286 1060 I C -1.142 174.915 176.117 -0.100 0.000 1.025 1060 I CA -0.624 60.622 61.300 -0.091 0.000 1.197 1060 I CB 1.002 38.983 38.000 -0.031 0.000 1.358 1060 I HN 0.292 nan 8.210 nan 0.000 0.467 1061 L N 6.513 127.706 121.223 -0.049 0.000 2.464 1061 L HA 0.530 4.871 4.340 0.002 0.000 0.266 1061 L C -0.540 176.371 176.870 0.067 0.000 0.965 1061 L CA 0.107 54.944 54.840 -0.005 0.000 0.833 1061 L CB 2.014 44.070 42.059 -0.006 0.000 1.296 1061 L HN 0.893 nan 8.230 nan 0.000 0.405 1062 D N 0.155 120.576 120.400 0.034 0.000 2.630 1062 D HA 0.023 4.664 4.640 0.002 0.000 0.137 1062 D C 1.016 177.322 176.300 0.010 0.000 1.483 1062 D CA 0.259 54.278 54.000 0.032 0.000 1.490 1062 D CB 0.099 40.926 40.800 0.046 0.000 1.894 1062 D HN 0.333 nan 8.370 nan 0.000 0.269 1063 K N 0.814 121.216 120.400 0.003 0.000 2.103 1063 K HA -0.110 4.211 4.320 0.002 0.000 0.207 1063 K C 1.421 178.010 176.600 -0.020 0.000 1.048 1063 K CA 1.544 57.827 56.287 -0.007 0.000 0.930 1063 K CB -0.325 32.170 32.500 -0.008 0.000 0.716 1063 K HN 0.057 nan 8.250 nan 0.000 0.444 1064 E N 1.159 121.341 120.200 -0.030 0.000 2.209 1064 E HA -0.072 4.279 4.350 0.002 0.000 0.196 1064 E C 1.322 177.885 176.600 -0.062 0.000 0.993 1064 E CA 0.991 57.355 56.400 -0.060 0.000 0.819 1064 E CB -0.066 29.588 29.700 -0.076 0.000 0.745 1064 E HN 0.356 nan 8.360 nan 0.000 0.477 1065 L N -1.024 120.189 121.223 -0.017 0.000 3.066 1065 L HA 0.359 4.700 4.340 0.002 0.000 0.265 1065 L C 0.733 177.606 176.870 0.005 0.000 1.232 1065 L CA -0.139 54.706 54.840 0.007 0.000 1.031 1065 L CB 0.262 42.357 42.059 0.060 0.000 1.379 1065 L HN 0.192 nan 8.230 nan 0.000 0.563 1066 G N 1.710 110.507 108.800 -0.005 0.000 2.356 1066 G HA2 -0.226 3.735 3.960 0.002 0.000 0.296 1066 G HA3 -0.226 3.735 3.960 0.002 0.000 0.296 1066 G C 0.039 174.931 174.900 -0.014 0.000 1.022 1066 G CA 0.664 45.762 45.100 -0.004 0.000 0.961 1066 G HN 0.356 nan 8.290 nan 0.000 0.510 1067 V N -5.187 114.713 119.914 -0.023 0.000 3.202 1067 V HA 0.745 4.866 4.120 0.002 0.000 0.306 1067 V C 0.591 176.668 176.094 -0.028 0.000 1.283 1067 V CA -0.196 62.069 62.300 -0.058 0.000 1.065 1067 V CB 1.619 33.363 31.823 -0.132 0.000 1.079 1067 V HN -0.055 nan 8.190 nan 0.000 0.448 1068 D N -0.295 120.091 120.400 -0.024 0.000 2.240 1068 D HA 0.169 4.810 4.640 0.002 0.000 0.206 1068 D C -0.026 176.397 176.300 0.206 0.000 0.963 1068 D CA 1.990 56.056 54.000 0.110 0.000 0.863 1068 D CB 0.226 41.154 40.800 0.214 0.000 0.973 1068 D HN 0.796 nan 8.370 nan 0.000 0.501 1069 Y N -3.737 116.557 120.300 -0.010 0.000 2.552 1069 Y HA 0.265 4.816 4.550 0.001 0.000 0.337 1069 Y C 0.710 176.642 175.900 0.053 0.000 1.094 1069 Y CA -1.512 56.581 58.100 -0.011 0.000 1.028 1069 Y CB 0.387 38.791 38.460 -0.094 0.000 1.321 1069 Y HN -0.280 nan 8.280 nan 0.000 0.456 1070 F N 2.493 122.434 119.950 -0.015 0.000 2.060 1070 F HA -0.300 4.229 4.527 0.002 0.000 0.293 1070 F C 0.870 176.603 175.800 -0.113 0.000 1.096 1070 F CA 2.384 60.351 58.000 -0.055 0.000 1.241 1070 F CB -0.171 38.822 39.000 -0.013 0.000 0.959 1070 F HN 0.627 nan 8.300 nan 0.000 0.499 1071 L N -0.116 120.948 121.223 -0.266 0.000 2.685 1071 L HA 0.096 4.437 4.340 0.002 0.000 0.233 1071 L C 1.843 178.478 176.870 -0.391 0.000 1.173 1071 L CA 0.197 54.780 54.840 -0.429 0.000 0.961 1071 L CB -0.570 41.306 42.059 -0.304 0.000 1.217 1071 L HN 0.248 nan 8.230 nan 0.000 0.478 1072 E N 1.687 121.425 120.200 -0.770 0.000 2.130 1072 E HA -0.198 4.153 4.350 0.002 0.000 0.196 1072 E C 1.059 177.448 176.600 -0.351 0.000 0.998 1072 E CA 1.346 57.215 56.400 -0.885 0.000 0.806 1072 E CB 0.285 29.333 29.700 -1.086 0.000 0.738 1072 E HN 0.444 nan 8.360 nan 0.000 0.459 1073 R N -0.529 119.807 120.500 -0.274 0.000 2.668 1073 R HA 0.329 4.670 4.340 0.002 0.000 0.435 1073 R C -0.656 175.563 176.300 -0.135 0.000 1.059 1073 R CA -0.174 55.843 56.100 -0.137 0.000 1.073 1073 R CB 0.939 31.197 30.300 -0.070 0.000 1.401 1073 R HN -0.116 nan 8.270 nan 0.000 0.590 1074 R N 0.623 121.000 120.500 -0.206 0.000 2.740 1074 R HA 0.237 4.578 4.340 0.002 0.000 0.273 1074 R C -0.870 175.295 176.300 -0.224 0.000 0.998 1074 R CA -0.849 55.116 56.100 -0.224 0.000 0.900 1074 R CB 2.219 32.315 30.300 -0.339 0.000 1.223 1074 R HN 0.193 nan 8.270 nan 0.000 0.466 1075 E N 2.540 122.643 120.200 -0.162 0.000 2.249 1075 E HA 0.652 5.003 4.350 0.002 0.000 0.263 1075 E C -1.137 175.339 176.600 -0.206 0.000 0.950 1075 E CA -0.987 55.315 56.400 -0.163 0.000 0.827 1075 E CB 2.441 32.175 29.700 0.057 0.000 1.220 1075 E HN 0.368 nan 8.360 nan 0.000 0.411 1076 L N 0.165 121.222 121.223 -0.276 0.000 2.482 1076 L HA 0.695 5.036 4.340 0.002 0.000 0.263 1076 L C -0.975 175.833 176.870 -0.104 0.000 0.957 1076 L CA -0.500 54.246 54.840 -0.156 0.000 0.836 1076 L CB 2.104 44.085 42.059 -0.131 0.000 1.324 1076 L HN 0.778 nan 8.230 nan 0.000 0.406 1077 G N 3.241 112.050 108.800 0.015 0.000 2.400 1077 G HA2 0.675 4.636 3.960 0.002 0.000 0.333 1077 G HA3 0.675 4.636 3.960 0.002 0.000 0.333 1077 G C -1.507 173.457 174.900 0.106 0.000 1.143 1077 G CA -0.547 44.615 45.100 0.102 0.000 0.914 1077 G HN 0.530 nan 8.290 nan 0.000 0.480 1078 V N 1.727 121.757 119.914 0.193 0.000 2.888 1078 V HA 0.592 4.713 4.120 0.002 0.000 0.309 1078 V C -0.580 175.671 176.094 0.261 0.000 1.114 1078 V CA -0.635 61.801 62.300 0.226 0.000 0.940 1078 V CB 2.013 34.029 31.823 0.321 0.000 1.021 1078 V HN 0.704 nan 8.190 nan 0.000 0.426 1079 I N 2.674 123.379 120.570 0.225 0.000 2.586 1079 I HA 0.338 4.509 4.170 0.002 0.000 0.288 1079 I C -0.826 175.354 176.117 0.105 0.000 1.147 1079 I CA -0.520 60.860 61.300 0.133 0.000 1.047 1079 I CB 2.235 40.156 38.000 -0.130 0.000 1.244 1079 I HN 0.638 nan 8.210 nan 0.000 0.429 1080 N N 6.496 125.244 118.700 0.080 0.000 2.411 1080 N HA 0.235 4.976 4.740 0.002 0.000 0.259 1080 N C 0.452 175.797 175.510 -0.274 0.000 1.103 1080 N CA -0.040 52.884 53.050 -0.211 0.000 0.954 1080 N CB 0.872 39.176 38.487 -0.304 0.000 1.085 1080 N HN 0.479 nan 8.380 nan 0.000 0.485 1081 I N 1.712 122.006 120.570 -0.460 0.000 3.228 1081 I HA 0.185 4.356 4.170 0.002 0.000 0.279 1081 I C 1.473 177.298 176.117 -0.487 0.000 1.221 1081 I CA 0.420 61.352 61.300 -0.613 0.000 1.458 1081 I CB -1.128 36.207 38.000 -1.109 0.000 1.105 1081 I HN 0.550 nan 8.210 nan 0.000 0.445 1082 G N -0.123 108.388 108.800 -0.481 0.000 3.075 1082 G HA2 0.492 4.453 3.960 0.002 0.000 0.156 1082 G HA3 0.492 4.453 3.960 0.002 0.000 0.156 1082 G C 0.294 175.033 174.900 -0.269 0.000 1.403 1082 G CA 0.118 45.000 45.100 -0.364 0.000 1.033 1082 G HN 0.308 nan 8.290 nan 0.000 0.589 1083 G N 0.228 108.885 108.800 -0.238 0.000 2.634 1083 G HA2 0.510 4.471 3.960 0.002 0.000 0.255 1083 G HA3 0.510 4.471 3.960 0.002 0.000 0.255 1083 G C -2.262 172.505 174.900 -0.222 0.000 1.205 1083 G CA -0.713 44.276 45.100 -0.185 0.000 0.884 1083 G HN 0.446 nan 8.290 nan 0.000 0.549 1084 P HA 0.220 nan 4.420 nan 0.000 0.265 1084 P C 0.235 177.349 177.300 -0.310 0.000 1.193 1084 P CA 0.290 63.253 63.100 -0.229 0.000 0.765 1084 P CB 1.435 33.023 31.700 -0.187 0.000 0.823 1085 G N 1.423 110.000 108.800 -0.372 0.000 2.911 1085 G HA2 0.727 4.687 3.960 0.002 0.000 0.299 1085 G HA3 0.727 4.687 3.960 0.002 0.000 0.299 1085 G C -1.902 172.649 174.900 -0.581 0.000 1.283 1085 G CA -0.653 44.227 45.100 -0.365 0.000 0.805 1085 G HN 0.339 nan 8.290 nan 0.000 0.548 1086 F N -0.730 119.431 119.950 0.352 0.000 2.613 1086 F HA 0.673 5.201 4.527 0.002 0.000 0.310 1086 F C -0.371 175.532 175.800 0.170 0.000 1.085 1086 F CA -0.798 57.342 58.000 0.232 0.000 0.945 1086 F CB 2.550 41.623 39.000 0.122 0.000 1.298 1086 F HN 0.365 nan 8.300 nan 0.000 0.455 1087 I N 1.660 122.371 120.570 0.235 0.000 2.466 1087 I HA 0.387 4.558 4.170 0.002 0.000 0.289 1087 I C -1.224 174.828 176.117 -0.109 0.000 1.026 1087 I CA -0.316 60.919 61.300 -0.108 0.000 1.078 1087 I CB 1.672 39.591 38.000 -0.135 0.000 1.249 1087 I HN 0.712 nan 8.210 nan 0.000 0.429 1088 E N 8.016 128.072 120.200 -0.239 0.000 2.149 1088 E HA 0.251 4.602 4.350 0.002 0.000 0.255 1088 E C -1.288 175.172 176.600 -0.233 0.000 0.888 1088 E CA -0.823 55.473 56.400 -0.174 0.000 0.742 1088 E CB 1.383 31.002 29.700 -0.134 0.000 1.164 1088 E HN 0.562 nan 8.360 nan 0.000 0.422 1089 I N 4.425 124.865 120.570 -0.217 0.000 2.307 1089 I HA 0.227 4.398 4.170 0.002 0.000 0.287 1089 I C -0.673 175.370 176.117 -0.123 0.000 1.054 1089 I CA -0.161 61.008 61.300 -0.219 0.000 1.218 1089 I CB 0.488 38.293 38.000 -0.325 0.000 1.398 1089 I HN 0.457 nan 8.210 nan 0.000 0.475 1090 D N 5.928 126.277 120.400 -0.084 0.000 2.697 1090 D HA -0.178 4.463 4.640 0.002 0.000 0.238 1090 D C 1.044 177.305 176.300 -0.065 0.000 1.152 1090 D CA 1.623 55.592 54.000 -0.050 0.000 0.666 1090 D CB -1.081 39.695 40.800 -0.041 0.000 1.037 1090 D HN 1.271 nan 8.370 nan 0.000 0.423 1091 G N -0.744 108.006 108.800 -0.083 0.000 2.729 1091 G HA2 -0.207 3.754 3.960 0.002 0.000 0.216 1091 G HA3 -0.207 3.754 3.960 0.002 0.000 0.216 1091 G C 0.591 175.453 174.900 -0.064 0.000 1.252 1091 G CA 0.365 45.418 45.100 -0.078 0.000 0.751 1091 G HN 1.413 nan 8.290 nan 0.000 0.527 1092 A N 1.251 124.042 122.820 -0.049 0.000 2.505 1092 A HA 0.515 4.836 4.320 0.002 0.000 0.271 1092 A C 0.416 177.985 177.584 -0.025 0.000 1.112 1092 A CA 1.431 53.453 52.037 -0.025 0.000 0.781 1092 A CB -0.040 18.959 19.000 -0.002 0.000 1.059 1092 A HN 0.645 nan 8.150 nan 0.000 0.508 1093 K N 3.123 123.514 120.400 -0.015 0.000 2.263 1093 K HA 0.378 4.699 4.320 0.002 0.000 0.272 1093 K C -0.210 176.437 176.600 0.077 0.000 1.033 1093 K CA -0.144 56.144 56.287 0.001 0.000 0.884 1093 K CB 0.660 33.121 32.500 -0.065 0.000 1.107 1093 K HN 0.864 nan 8.250 nan 0.000 0.460 1094 E N 0.866 121.165 120.200 0.166 0.000 2.334 1094 E HA 0.278 4.629 4.350 0.002 0.000 0.256 1094 E C -0.819 176.012 176.600 0.386 0.000 0.958 1094 E CA -1.103 55.440 56.400 0.239 0.000 0.821 1094 E CB 1.622 31.474 29.700 0.254 0.000 1.269 1094 E HN 0.609 nan 8.360 nan 0.000 0.413 1095 T N -0.998 113.750 114.554 0.323 0.000 2.795 1095 T HA 0.511 4.862 4.350 0.002 0.000 0.282 1095 T C -0.061 174.734 174.700 0.159 0.000 0.980 1095 T CA -0.847 61.411 62.100 0.264 0.000 1.012 1095 T CB 0.514 69.499 68.868 0.194 0.000 0.936 1095 T HN 0.173 nan 8.240 nan 0.000 0.457 1096 M N 3.347 123.008 119.600 0.102 0.000 2.023 1096 M HA 0.420 4.901 4.480 0.002 0.000 0.325 1096 M C -0.255 176.051 176.300 0.010 0.000 0.963 1096 M CA -0.782 54.622 55.300 0.173 0.000 0.928 1096 M CB 1.256 34.139 32.600 0.470 0.000 1.429 1096 M HN 0.696 nan 8.290 nan 0.000 0.404 1097 K N 2.402 122.803 120.400 0.001 0.000 2.090 1097 K HA 0.334 4.655 4.320 0.002 0.000 0.249 1097 K C -0.159 176.412 176.600 -0.047 0.000 0.995 1097 K CA -0.406 55.849 56.287 -0.053 0.000 0.914 1097 K CB 1.035 33.516 32.500 -0.032 0.000 1.057 1097 K HN 0.467 nan 8.250 nan 0.000 0.462 1098 K N 2.017 122.368 120.400 -0.082 0.000 2.524 1098 K HA -0.158 4.163 4.320 0.002 0.000 0.279 1098 K C -0.496 176.097 176.600 -0.012 0.000 0.993 1098 K CA 1.127 57.367 56.287 -0.077 0.000 1.030 1098 K CB 0.168 32.620 32.500 -0.080 0.000 0.891 1098 K HN 0.688 nan 8.250 nan 0.000 0.488 1099 Q N -0.305 119.519 119.800 0.040 0.000 2.342 1099 Q HA -0.221 4.120 4.340 0.002 0.000 0.196 1099 Q C -0.903 175.228 176.000 0.219 0.000 0.629 1099 Q CA 1.301 57.170 55.803 0.110 0.000 1.365 1099 Q CB -1.231 27.480 28.738 -0.045 0.000 1.406 1099 Q HN 0.731 nan 8.270 nan 0.000 0.840 1100 D N 0.228 120.726 120.400 0.165 0.000 2.302 1100 D HA 0.525 5.166 4.640 0.002 0.000 0.248 1100 D C 0.543 177.039 176.300 0.327 0.000 1.094 1100 D CA 0.969 55.089 54.000 0.200 0.000 0.897 1100 D CB 1.164 42.050 40.800 0.142 0.000 1.200 1100 D HN 0.290 nan 8.370 nan 0.000 0.429 1101 G N 0.484 109.504 108.800 0.367 0.000 3.042 1101 G HA2 0.645 4.606 3.960 0.002 0.000 0.278 1101 G HA3 0.645 4.606 3.960 0.002 0.000 0.278 1101 G C -1.760 173.336 174.900 0.327 0.000 1.371 1101 G CA -0.553 44.811 45.100 0.441 0.000 1.009 1101 G HN 0.442 nan 8.290 nan 0.000 0.523 1102 Y N -1.204 119.259 120.300 0.273 0.000 2.465 1102 Y HA 0.362 4.913 4.550 0.001 0.000 0.323 1102 Y C -1.969 174.045 175.900 0.191 0.000 1.191 1102 Y CA -1.085 57.136 58.100 0.203 0.000 1.082 1102 Y CB 2.338 40.889 38.460 0.152 0.000 1.334 1102 Y HN 0.681 nan 8.280 nan 0.000 0.449 1103 Y N 6.774 127.370 120.300 0.493 0.000 2.369 1103 Y HA 0.681 5.232 4.550 0.001 0.000 0.337 1103 Y C -1.312 174.748 175.900 0.267 0.000 0.961 1103 Y CA -0.894 57.377 58.100 0.285 0.000 1.186 1103 Y CB 0.457 39.028 38.460 0.184 0.000 1.139 1103 Y HN 0.405 nan 8.280 nan 0.000 0.494 1104 I N 6.234 126.428 120.570 -0.625 0.000 2.404 1104 I HA 0.527 4.698 4.170 0.002 0.000 0.293 1104 I C 0.711 176.396 176.117 -0.720 0.000 0.992 1104 I CA -0.797 60.198 61.300 -0.508 0.000 1.149 1104 I CB 1.654 39.450 38.000 -0.341 0.000 1.315 1104 I HN 0.797 nan 8.210 nan 0.000 0.446 1105 G N 4.086 112.666 108.800 -0.365 0.000 2.531 1105 G HA2 0.298 4.258 3.960 0.002 0.000 0.313 1105 G HA3 0.298 4.258 3.960 0.002 0.000 0.313 1105 G C -0.567 174.275 174.900 -0.097 0.000 1.238 1105 G CA -0.702 44.310 45.100 -0.147 0.000 0.994 1105 G HN 0.658 nan 8.290 nan 0.000 0.493 1106 K N -0.129 120.249 120.400 -0.036 0.000 2.524 1106 K HA -0.016 4.305 4.320 0.002 0.000 0.279 1106 K C 0.286 176.867 176.600 -0.030 0.000 0.993 1106 K CA 1.230 57.481 56.287 -0.060 0.000 1.030 1106 K CB 0.016 32.491 32.500 -0.043 0.000 0.891 1106 K HN 0.749 nan 8.250 nan 0.000 0.488 1107 E N -0.268 119.933 120.200 0.001 0.000 3.927 1107 E HA -0.197 4.154 4.350 0.002 0.000 0.330 1107 E C -0.714 175.996 176.600 0.185 0.000 0.751 1107 E CA 1.147 57.642 56.400 0.158 0.000 1.254 1107 E CB -1.673 28.082 29.700 0.091 0.000 1.643 1107 E HN 0.894 nan 8.360 nan 0.000 0.430 1108 T N -1.153 113.448 114.554 0.078 0.000 2.814 1108 T HA 0.245 4.596 4.350 0.002 0.000 0.297 1108 T C 1.095 175.809 174.700 0.023 0.000 0.956 1108 T CA -0.659 61.446 62.100 0.008 0.000 1.123 1108 T CB 1.510 70.342 68.868 -0.060 0.000 0.902 1108 T HN -0.080 nan 8.240 nan 0.000 0.528 1109 K N 2.583 122.906 120.400 -0.128 0.000 1.985 1109 K HA -0.041 4.280 4.320 0.002 0.000 0.210 1109 K C 0.123 176.485 176.600 -0.397 0.000 1.047 1109 K CA 1.552 57.609 56.287 -0.382 0.000 0.932 1109 K CB -0.343 31.949 32.500 -0.347 0.000 0.716 1109 K HN 0.810 nan 8.250 nan 0.000 0.439 1110 H N -1.213 117.800 119.070 -0.094 0.000 2.658 1110 H HA 0.348 4.905 4.556 0.001 0.000 0.337 1110 H C -1.216 174.031 175.328 -0.136 0.000 1.009 1110 H CA -0.591 55.410 56.048 -0.078 0.000 1.231 1110 H CB 1.816 31.520 29.762 -0.095 0.000 1.508 1110 H HN -0.267 nan 8.280 nan 0.000 0.517 1111 V N 4.773 124.649 119.914 -0.062 0.000 2.326 1111 V HA 0.395 4.515 4.120 0.002 0.000 0.281 1111 V C -0.097 175.718 176.094 -0.465 0.000 1.015 1111 V CA -0.719 61.400 62.300 -0.303 0.000 0.823 1111 V CB 0.696 32.335 31.823 -0.307 0.000 1.009 1111 V HN 0.699 nan 8.190 nan 0.000 0.436 1112 R N 4.386 124.595 120.500 -0.485 0.000 2.393 1112 R HA 0.654 4.995 4.340 0.002 0.000 0.310 1112 R C -1.363 174.594 176.300 -0.572 0.000 0.968 1112 R CA -0.433 55.431 56.100 -0.394 0.000 0.867 1112 R CB 1.824 32.032 30.300 -0.154 0.000 1.124 1112 R HN 0.470 nan 8.270 nan 0.000 0.450 1113 F N 0.824 120.714 119.950 -0.101 0.000 2.450 1113 F HA 0.457 4.985 4.527 0.002 0.000 0.332 1113 F C 0.627 176.494 175.800 0.111 0.000 1.093 1113 F CA -0.486 57.436 58.000 -0.130 0.000 1.003 1113 F CB 2.023 40.866 39.000 -0.261 0.000 1.151 1113 F HN 0.506 nan 8.300 nan 0.000 0.474 1114 S N 0.240 116.209 115.700 0.448 0.000 2.550 1114 S HA 0.783 5.254 4.470 0.002 0.000 0.270 1114 S C -1.197 173.651 174.600 0.413 0.000 1.145 1114 S CA -0.905 57.531 58.200 0.394 0.000 0.852 1114 S CB 1.605 65.007 63.200 0.336 0.000 1.119 1114 S HN 0.427 nan 8.310 nan 0.000 0.465 1115 S N 0.756 116.619 115.700 0.272 0.000 2.621 1115 S HA 0.463 4.934 4.470 0.002 0.000 0.302 1115 S C 0.719 175.414 174.600 0.160 0.000 1.093 1115 S CA -0.757 57.520 58.200 0.129 0.000 1.017 1115 S CB 1.381 64.618 63.200 0.062 0.000 1.077 1115 S HN 0.911 nan 8.310 nan 0.000 0.517 1116 E N 0.029 120.260 120.200 0.051 0.000 2.481 1116 E HA 0.164 4.515 4.350 0.002 0.000 0.198 1116 E C -0.180 176.469 176.600 0.082 0.000 1.027 1116 E CA -0.098 56.390 56.400 0.148 0.000 0.900 1116 E CB 0.073 29.835 29.700 0.104 0.000 0.993 1116 E HN 0.371 nan 8.360 nan 0.000 0.482 1117 N N 0.526 119.250 118.700 0.040 0.000 2.655 1117 N HA 0.186 4.926 4.740 0.002 0.000 0.277 1117 N C -2.554 172.965 175.510 0.015 0.000 1.177 1117 N CA -1.850 51.214 53.050 0.024 0.000 0.882 1117 N CB 1.938 40.426 38.487 0.003 0.000 1.481 1117 N HN -0.265 nan 8.380 nan 0.000 0.547 1118 P HA -0.100 nan 4.420 nan 0.000 0.219 1118 P C 0.651 177.955 177.300 0.008 0.000 1.146 1118 P CA 0.816 63.930 63.100 0.022 0.000 0.808 1118 P CB 0.370 32.088 31.700 0.029 0.000 0.779 1119 D N -0.968 119.434 120.400 0.003 0.000 2.149 1119 D HA -0.105 4.536 4.640 0.002 0.000 0.201 1119 D C 0.504 176.794 176.300 -0.016 0.000 0.972 1119 D CA 0.957 54.955 54.000 -0.004 0.000 0.835 1119 D CB -0.122 40.677 40.800 -0.001 0.000 0.966 1119 D HN 0.063 nan 8.370 nan 0.000 0.476 1120 N N 0.532 119.216 118.700 -0.026 0.000 2.813 1120 N HA 0.180 4.921 4.740 0.002 0.000 0.282 1120 N C -2.738 172.730 175.510 -0.069 0.000 1.748 1120 N CA -1.628 51.392 53.050 -0.049 0.000 0.860 1120 N CB 1.292 39.749 38.487 -0.049 0.000 1.204 1120 N HN -0.089 nan 8.380 nan 0.000 0.490 1121 P HA 0.096 nan 4.420 nan 0.000 0.269 1121 P C -0.580 176.624 177.300 -0.159 0.000 1.217 1121 P CA -0.242 62.813 63.100 -0.075 0.000 0.783 1121 P CB 0.856 32.532 31.700 -0.039 0.000 0.898 1122 A N 3.174 125.876 122.820 -0.198 0.000 2.366 1122 A HA 0.262 4.583 4.320 0.002 0.000 0.272 1122 A C 0.308 177.621 177.584 -0.451 0.000 1.135 1122 A CA -0.446 51.342 52.037 -0.414 0.000 0.804 1122 A CB -0.018 18.638 19.000 -0.574 0.000 1.064 1122 A HN 0.414 nan 8.150 nan 0.000 0.499 1123 K N 2.969 123.036 120.400 -0.556 0.000 2.354 1123 K HA 0.300 4.621 4.320 0.002 0.000 0.257 1123 K C -1.598 174.751 176.600 -0.418 0.000 1.062 1123 K CA 0.210 56.195 56.287 -0.503 0.000 0.971 1123 K CB 0.789 32.699 32.500 -0.984 0.000 1.305 1123 K HN 0.609 nan 8.250 nan 0.000 0.449 1124 F N 2.491 122.421 119.950 -0.034 0.000 2.413 1124 F HA 0.109 4.637 4.527 0.002 0.000 0.359 1124 F C 0.307 176.158 175.800 0.086 0.000 1.122 1124 F CA -0.853 57.106 58.000 -0.069 0.000 1.160 1124 F CB 0.378 39.148 39.000 -0.382 0.000 1.146 1124 F HN 0.425 nan 8.300 nan 0.000 0.514 1125 Y N 6.334 126.755 120.300 0.202 0.000 2.367 1125 Y HA 0.527 5.078 4.550 0.001 0.000 0.342 1125 Y C -0.447 175.485 175.900 0.053 0.000 0.979 1125 Y CA -1.659 56.532 58.100 0.152 0.000 1.161 1125 Y CB 0.430 38.967 38.460 0.129 0.000 1.155 1125 Y HN 0.495 nan 8.280 nan 0.000 0.503 1126 I N 2.408 122.699 120.570 -0.466 0.000 2.530 1126 I HA 0.679 4.849 4.170 0.002 0.000 0.297 1126 I C -0.695 175.183 176.117 -0.398 0.000 1.011 1126 I CA -0.658 60.458 61.300 -0.306 0.000 1.107 1126 I CB 2.243 40.154 38.000 -0.149 0.000 1.285 1126 I HN 0.427 nan 8.210 nan 0.000 0.436 1127 S N 5.307 120.894 115.700 -0.188 0.000 2.718 1127 S HA 0.537 5.008 4.470 0.002 0.000 0.294 1127 S C -0.967 173.618 174.600 -0.025 0.000 1.157 1127 S CA -0.485 57.655 58.200 -0.100 0.000 1.121 1127 S CB 0.395 63.544 63.200 -0.084 0.000 1.015 1127 S HN 0.956 nan 8.310 nan 0.000 0.479 1128 C N 5.547 124.852 119.300 0.009 0.000 2.355 1128 C HA 0.919 5.380 4.460 0.002 0.000 0.332 1128 C C -0.413 174.551 174.990 -0.044 0.000 1.255 1128 C CA 0.048 59.056 59.018 -0.018 0.000 1.792 1128 C CB 0.040 27.815 27.740 0.058 0.000 2.300 1128 C HN 0.739 nan 8.230 nan 0.000 0.515 1129 V N 6.611 126.480 119.914 -0.077 0.000 2.971 1129 V HA 0.471 4.592 4.120 0.002 0.000 0.309 1129 V C -2.359 173.679 176.094 -0.093 0.000 1.130 1129 V CA -1.483 60.774 62.300 -0.071 0.000 0.964 1129 V CB 2.497 34.299 31.823 -0.035 0.000 1.029 1129 V HN 0.736 nan 8.190 nan 0.000 0.427 1130 P HA 0.337 nan 4.420 nan 0.000 0.265 1130 P C -1.099 176.095 177.300 -0.178 0.000 1.193 1130 P CA 0.297 63.334 63.100 -0.104 0.000 0.765 1130 P CB 0.554 32.222 31.700 -0.053 0.000 0.823 1131 A N 2.862 125.577 122.820 -0.175 0.000 2.374 1131 A HA 0.484 4.805 4.320 0.002 0.000 0.305 1131 A C 0.048 177.563 177.584 -0.115 0.000 1.053 1131 A CA -0.379 51.553 52.037 -0.175 0.000 0.726 1131 A CB 0.735 19.726 19.000 -0.014 0.000 1.229 1131 A HN 0.580 nan 8.150 nan 0.000 0.431 1132 H N 0.766 119.878 119.070 0.070 0.000 2.595 1132 H HA 0.123 4.680 4.556 0.002 0.000 0.265 1132 H C 0.272 175.636 175.328 0.060 0.000 0.953 1132 H CA 0.856 56.935 56.048 0.051 0.000 1.197 1132 H CB 0.245 30.043 29.762 0.060 0.000 1.438 1132 H HN 0.743 nan 8.280 nan 0.000 0.531 1133 H N 0.834 119.930 119.070 0.044 0.000 2.679 1133 H HA 0.366 4.923 4.556 0.001 0.000 0.367 1133 H C -0.624 174.604 175.328 -0.166 0.000 1.162 1133 H CA -0.663 55.326 56.048 -0.099 0.000 1.181 1133 H CB 2.431 32.077 29.762 -0.194 0.000 1.693 1133 H HN 0.013 nan 8.280 nan 0.000 0.538 1134 K N 4.351 124.313 120.400 -0.730 0.000 2.263 1134 K HA 0.236 4.556 4.320 0.002 0.000 0.272 1134 K C -1.456 174.932 176.600 -0.355 0.000 1.033 1134 K CA -0.391 55.675 56.287 -0.369 0.000 0.884 1134 K CB 0.432 32.774 32.500 -0.264 0.000 1.107 1134 K HN 0.403 nan 8.250 nan 0.000 0.460 1135 Y N 3.661 124.084 120.300 0.205 0.000 2.496 1135 Y HA 0.359 4.910 4.550 0.001 0.000 0.331 1135 Y C -1.712 174.336 175.900 0.246 0.000 1.140 1135 Y CA -2.240 56.011 58.100 0.251 0.000 1.166 1135 Y CB 1.068 39.674 38.460 0.242 0.000 1.249 1135 Y HN 0.590 nan 8.280 nan 0.000 0.479 1136 P HA -0.002 nan 4.420 nan 0.000 0.271 1136 P C -1.105 176.416 177.300 0.368 0.000 1.218 1136 P CA -0.186 63.082 63.100 0.281 0.000 0.780 1136 P CB 0.699 32.527 31.700 0.212 0.000 0.901 1137 N N 0.817 119.685 118.700 0.280 0.000 2.513 1137 N HA 0.249 4.990 4.740 0.002 0.000 0.268 1137 N C -0.307 175.453 175.510 0.416 0.000 1.180 1137 N CA -0.156 53.095 53.050 0.335 0.000 0.948 1137 N CB 0.903 39.501 38.487 0.186 0.000 1.083 1137 N HN 0.306 nan 8.380 nan 0.000 0.455 1138 V N 0.603 120.817 119.914 0.499 0.000 2.612 1138 V HA 0.342 4.463 4.120 0.002 0.000 0.301 1138 V C -0.351 175.667 176.094 -0.127 0.000 1.059 1138 V CA -1.017 61.415 62.300 0.221 0.000 0.886 1138 V CB 1.635 33.551 31.823 0.155 0.000 1.007 1138 V HN 0.661 nan 8.190 nan 0.000 0.426 1139 K N 5.819 125.889 120.400 -0.550 0.000 2.270 1139 K HA 0.616 4.937 4.320 0.002 0.000 0.276 1139 K C -0.922 175.458 176.600 -0.368 0.000 1.023 1139 K CA -0.429 55.275 56.287 -0.971 0.000 0.955 1139 K CB 0.875 32.911 32.500 -0.772 0.000 0.975 1139 K HN 0.816 nan 8.250 nan 0.000 0.471 1140 I N 2.447 122.862 120.570 -0.259 0.000 2.436 1140 I HA 0.195 4.366 4.170 0.002 0.000 0.289 1140 I C -0.747 175.298 176.117 -0.121 0.000 1.010 1140 I CA -0.731 60.478 61.300 -0.152 0.000 1.098 1140 I CB 2.205 40.143 38.000 -0.103 0.000 1.266 1140 I HN 0.489 nan 8.210 nan 0.000 0.434 1141 S N 5.243 120.857 115.700 -0.143 0.000 2.502 1141 S HA 0.347 4.818 4.470 0.002 0.000 0.304 1141 S C 1.074 175.593 174.600 -0.135 0.000 1.097 1141 S CA -0.677 57.467 58.200 -0.094 0.000 1.045 1141 S CB 1.624 64.787 63.200 -0.062 0.000 1.019 1141 S HN 0.544 nan 8.310 nan 0.000 0.481 1142 I N 1.749 122.258 120.570 -0.101 0.000 2.161 1142 I HA -0.337 3.834 4.170 0.002 0.000 0.246 1142 I C 1.825 177.925 176.117 -0.029 0.000 1.048 1142 I CA 1.598 62.855 61.300 -0.073 0.000 1.314 1142 I CB -1.189 36.775 38.000 -0.060 0.000 1.014 1142 I HN 0.527 nan 8.210 nan 0.000 0.418 1143 D N 1.585 121.963 120.400 -0.037 0.000 2.242 1143 D HA -0.279 4.362 4.640 0.002 0.000 0.193 1143 D C 1.971 178.240 176.300 -0.052 0.000 1.005 1143 D CA 2.161 56.142 54.000 -0.032 0.000 0.856 1143 D CB -0.801 39.979 40.800 -0.033 0.000 1.001 1143 D HN 0.778 nan 8.370 nan 0.000 0.452 1144 E N 0.844 121.001 120.200 -0.072 0.000 2.492 1144 E HA -0.139 4.212 4.350 0.002 0.000 0.204 1144 E C 0.571 177.109 176.600 -0.104 0.000 1.073 1144 E CA 0.506 56.856 56.400 -0.082 0.000 0.887 1144 E CB -0.353 29.295 29.700 -0.088 0.000 0.813 1144 E HN 0.370 nan 8.360 nan 0.000 0.562 1145 I N 2.222 122.724 120.570 -0.113 0.000 2.359 1145 I HA 0.110 4.281 4.170 0.002 0.000 0.294 1145 I C 0.060 176.081 176.117 -0.160 0.000 0.987 1145 I CA -0.908 60.308 61.300 -0.140 0.000 1.225 1145 I CB 1.779 39.691 38.000 -0.146 0.000 1.366 1145 I HN -0.033 nan 8.210 nan 0.000 0.466 1146 T N 3.778 118.219 114.554 -0.188 0.000 2.811 1146 T HA 0.343 4.694 4.350 0.002 0.000 0.309 1146 T C -2.172 172.336 174.700 -0.320 0.000 1.005 1146 T CA -1.927 60.048 62.100 -0.207 0.000 0.955 1146 T CB 0.295 69.075 68.868 -0.146 0.000 0.970 1146 T HN 0.342 nan 8.240 nan 0.000 0.496 1147 P HA 0.101 nan 4.420 nan 0.000 0.264 1147 P C -0.293 176.799 177.300 -0.347 0.000 1.236 1147 P CA -0.475 62.176 63.100 -0.748 0.000 0.811 1147 P CB 0.362 31.314 31.700 -1.246 0.000 0.840 1148 M N 4.828 124.288 119.600 -0.234 0.000 3.042 1148 M HA 0.066 4.546 4.480 0.002 0.000 0.283 1148 M C 0.468 176.723 176.300 -0.076 0.000 1.473 1148 M CA -0.524 54.702 55.300 -0.123 0.000 1.583 1148 M CB -1.145 31.404 32.600 -0.085 0.000 1.221 1148 M HN 0.293 nan 8.290 nan 0.000 0.518 1149 E N 2.164 122.322 120.200 -0.071 0.000 2.373 1149 E HA 0.572 4.923 4.350 0.002 0.000 0.263 1149 E C -0.278 176.316 176.600 -0.008 0.000 1.073 1149 E CA -0.390 55.995 56.400 -0.025 0.000 0.894 1149 E CB 0.654 30.342 29.700 -0.021 0.000 1.008 1149 E HN 0.647 nan 8.360 nan 0.000 0.420 1150 T N -1.300 113.262 114.554 0.013 0.000 2.637 1150 T HA 0.639 4.990 4.350 0.002 0.000 0.303 1150 T C 0.413 175.130 174.700 0.028 0.000 1.288 1150 T CA -0.426 61.682 62.100 0.014 0.000 1.040 1150 T CB 0.807 69.684 68.868 0.014 0.000 1.644 1150 T HN 1.328 nan 8.240 nan 0.000 0.480 1151 G N 0.150 108.964 108.800 0.024 0.000 2.814 1151 G HA2 0.262 4.223 3.960 0.002 0.000 0.677 1151 G HA3 0.262 4.223 3.960 0.002 0.000 0.677 1151 G C -1.109 173.806 174.900 0.025 0.000 1.429 1151 G CA 0.123 45.242 45.100 0.031 0.000 0.868 1151 G HN 1.233 nan 8.290 nan 0.000 0.553 1152 D N -0.213 120.203 120.400 0.027 0.000 2.947 1152 D HA 0.617 5.258 4.640 0.002 0.000 0.224 1152 D C -0.852 175.468 176.300 0.033 0.000 1.230 1152 D CA -1.119 52.895 54.000 0.022 0.000 0.871 1152 D CB 2.101 42.907 40.800 0.010 0.000 1.671 1152 D HN 0.169 nan 8.370 nan 0.000 0.507 1153 P HA -0.144 nan 4.420 nan 0.000 0.224 1153 P C 1.305 178.628 177.300 0.038 0.000 1.142 1153 P CA 0.414 63.536 63.100 0.038 0.000 0.778 1153 P CB 0.460 32.177 31.700 0.028 0.000 0.764 1154 L N 0.323 121.562 121.223 0.026 0.000 2.313 1154 L HA 0.030 4.370 4.340 0.002 0.000 0.214 1154 L C 1.463 178.347 176.870 0.023 0.000 1.119 1154 L CA 1.734 56.586 54.840 0.020 0.000 0.809 1154 L CB -0.894 41.170 42.059 0.008 0.000 0.933 1154 L HN -0.001 nan 8.230 nan 0.000 0.449 1155 T N -3.302 111.268 114.554 0.027 0.000 3.228 1155 T HA 0.282 4.633 4.350 0.002 0.000 0.278 1155 T C 0.694 175.446 174.700 0.086 0.000 1.014 1155 T CA -0.330 61.781 62.100 0.018 0.000 0.904 1155 T CB -0.419 68.432 68.868 -0.030 0.000 1.110 1155 T HN 0.170 nan 8.240 nan 0.000 0.541 1156 L N 1.349 122.644 121.223 0.120 0.000 3.851 1156 L HA -0.222 4.119 4.340 0.002 0.000 0.438 1156 L C 0.293 177.302 176.870 0.232 0.000 1.171 1156 L CA 0.754 55.703 54.840 0.182 0.000 0.895 1156 L CB -2.288 39.928 42.059 0.263 0.000 1.800 1156 L HN 0.639 nan 8.230 nan 0.000 0.960 1157 N N -0.543 118.251 118.700 0.157 0.000 2.377 1157 N HA 0.060 4.801 4.740 0.002 0.000 0.259 1157 N C 0.262 175.836 175.510 0.106 0.000 1.332 1157 N CA -0.473 52.677 53.050 0.167 0.000 0.877 1157 N CB 0.435 39.013 38.487 0.152 0.000 1.299 1157 N HN 0.496 nan 8.380 nan 0.000 0.501 1158 Q N 2.636 122.483 119.800 0.078 0.000 2.301 1158 Q HA 0.070 4.411 4.340 0.002 0.000 0.262 1158 Q C -0.260 175.773 176.000 0.054 0.000 1.168 1158 Q CA 0.191 56.026 55.803 0.054 0.000 0.908 1158 Q CB 0.127 28.888 28.738 0.039 0.000 1.348 1158 Q HN 0.479 nan 8.270 nan 0.000 0.441 1159 R N 1.794 122.333 120.500 0.065 0.000 2.774 1159 R HA 0.626 4.967 4.340 0.002 0.000 0.272 1159 R C -1.056 175.293 176.300 0.081 0.000 1.000 1159 R CA -1.127 55.019 56.100 0.076 0.000 0.906 1159 R CB 1.408 31.775 30.300 0.112 0.000 1.227 1159 R HN 0.218 nan 8.270 nan 0.000 0.468 1160 K N 2.631 123.100 120.400 0.116 0.000 2.339 1160 K HA 0.386 4.706 4.320 0.002 0.000 0.264 1160 K C -0.189 176.551 176.600 0.233 0.000 0.986 1160 K CA -0.646 55.724 56.287 0.138 0.000 0.866 1160 K CB 1.668 34.302 32.500 0.225 0.000 1.103 1160 K HN 0.581 nan 8.250 nan 0.000 0.441 1161 I N -0.221 120.426 120.570 0.128 0.000 2.385 1161 I HA 0.408 4.579 4.170 0.002 0.000 0.294 1161 I C -1.171 175.051 176.117 0.176 0.000 0.988 1161 I CA -0.820 60.622 61.300 0.237 0.000 1.265 1161 I CB 0.594 38.699 38.000 0.174 0.000 1.388 1161 I HN 0.407 nan 8.210 nan 0.000 0.480 1162 Y N 4.404 124.835 120.300 0.219 0.000 2.345 1162 Y HA 0.346 4.897 4.550 0.002 0.000 0.331 1162 Y C -0.222 175.867 175.900 0.314 0.000 0.959 1162 Y CA -0.807 57.417 58.100 0.207 0.000 1.204 1162 Y CB 1.497 40.099 38.460 0.238 0.000 1.135 1162 Y HN 0.502 nan 8.280 nan 0.000 0.477 1163 Q N 3.926 123.875 119.800 0.248 0.000 2.307 1163 Q HA 0.090 4.431 4.340 0.002 0.000 0.261 1163 Q C -0.218 175.897 176.000 0.191 0.000 1.051 1163 Q CA 0.317 56.257 55.803 0.228 0.000 0.911 1163 Q CB 0.649 29.353 28.738 -0.057 0.000 1.227 1163 Q HN 0.904 nan 8.270 nan 0.000 0.418 1164 Y N 0.979 121.318 120.300 0.065 0.000 2.259 1164 Y HA 0.089 4.640 4.550 0.002 0.000 0.285 1164 Y C 0.990 176.928 175.900 0.065 0.000 1.130 1164 Y CA 0.004 58.138 58.100 0.057 0.000 1.144 1164 Y CB 0.622 39.105 38.460 0.039 0.000 1.093 1164 Y HN 0.401 nan 8.280 nan 0.000 0.507 1165 I N 2.108 122.813 120.570 0.225 0.000 2.256 1165 I HA 0.139 4.309 4.170 0.002 0.000 0.294 1165 I C -0.461 175.737 176.117 0.135 0.000 1.127 1165 I CA 0.329 61.714 61.300 0.142 0.000 1.247 1165 I CB -1.051 37.034 38.000 0.142 0.000 1.460 1165 I HN 0.372 nan 8.210 nan 0.000 0.511 1166 H N 7.826 126.897 119.070 0.002 0.000 3.046 1166 H HA 0.335 4.892 4.556 0.001 0.000 0.361 1166 H C -2.474 172.825 175.328 -0.049 0.000 1.235 1166 H CA -1.436 54.621 56.048 0.014 0.000 1.146 1166 H CB 2.917 32.727 29.762 0.081 0.000 1.859 1166 H HN 0.004 nan 8.280 nan 0.000 0.548 1167 P HA -0.145 nan 4.420 nan 0.000 0.217 1167 P C 0.898 178.281 177.300 0.139 0.000 1.148 1167 P CA 1.318 64.406 63.100 -0.019 0.000 0.834 1167 P CB 0.364 31.989 31.700 -0.124 0.000 0.783 1168 N N -1.071 117.861 118.700 0.386 0.000 2.520 1168 N HA -0.079 4.662 4.740 0.002 0.000 0.185 1168 N C 1.498 177.024 175.510 0.027 0.000 1.068 1168 N CA 0.973 54.091 53.050 0.112 0.000 0.911 1168 N CB -0.224 38.243 38.487 -0.032 0.000 0.961 1168 N HN 0.199 nan 8.380 nan 0.000 0.446 1169 V N -1.814 118.121 119.914 0.036 0.000 3.480 1169 V HA 0.316 4.437 4.120 0.002 0.000 0.263 1169 V C 0.183 176.258 176.094 -0.032 0.000 1.442 1169 V CA 0.375 62.666 62.300 -0.016 0.000 1.053 1169 V CB 0.008 31.808 31.823 -0.039 0.000 0.846 1169 V HN 0.338 nan 8.190 nan 0.000 0.440 1170 C N -1.034 118.228 119.300 -0.063 0.000 3.253 1170 C HA 0.635 5.096 4.460 0.002 0.000 0.342 1170 C C -0.682 174.124 174.990 -0.308 0.000 1.306 1170 C CA -0.818 58.108 59.018 -0.153 0.000 1.207 1170 C CB 0.812 28.466 27.740 -0.143 0.000 1.479 1170 C HN 0.555 nan 8.230 nan 0.000 0.469 1171 E N 1.247 121.179 120.200 -0.446 0.000 2.283 1171 E HA 0.743 5.094 4.350 0.002 0.000 0.267 1171 E C -0.083 175.895 176.600 -1.037 0.000 1.045 1171 E CA -0.063 55.894 56.400 -0.739 0.000 0.884 1171 E CB 1.742 30.872 29.700 -0.950 0.000 1.106 1171 E HN 1.087 nan 8.360 nan 0.000 0.408 1172 S N -0.575 114.547 115.700 -0.964 0.000 2.578 1172 S HA 0.156 4.627 4.470 0.002 0.000 0.272 1172 S C 0.177 174.681 174.600 -0.161 0.000 1.145 1172 S CA -0.921 56.975 58.200 -0.507 0.000 0.835 1172 S CB 0.336 63.303 63.200 -0.389 0.000 1.104 1172 S HN 0.640 nan 8.310 nan 0.000 0.458 1173 C N 1.331 120.741 119.300 0.183 0.000 2.462 1173 C HA 0.036 4.496 4.460 0.002 0.000 0.278 1173 C C 2.241 177.261 174.990 0.049 0.000 1.253 1173 C CA 1.492 60.617 59.018 0.178 0.000 1.713 1173 C CB -1.469 26.360 27.740 0.149 0.000 2.049 1173 C HN 0.993 nan 8.230 nan 0.000 0.477 1174 Q N -1.835 117.986 119.800 0.034 0.000 1.891 1174 Q HA 0.256 4.597 4.340 0.002 0.000 0.206 1174 Q C 0.274 176.291 176.000 0.027 0.000 0.710 1174 Q CA -0.327 55.486 55.803 0.016 0.000 0.840 1174 Q CB -0.473 28.270 28.738 0.009 0.000 1.211 1174 Q HN 0.367 nan 8.270 nan 0.000 0.424 1175 L N 2.567 123.822 121.223 0.053 0.000 2.483 1175 L HA 0.187 4.528 4.340 0.002 0.000 0.276 1175 L C -0.826 176.075 176.870 0.051 0.000 1.213 1175 L CA 1.124 56.004 54.840 0.066 0.000 0.843 1175 L CB 0.687 42.819 42.059 0.122 0.000 1.107 1175 L HN 0.157 nan 8.230 nan 0.000 0.487 1176 Q N 6.133 125.965 119.800 0.053 0.000 2.263 1176 Q HA 0.451 4.792 4.340 0.002 0.000 0.262 1176 Q C -1.361 174.580 176.000 -0.098 0.000 0.984 1176 Q CA -0.240 55.600 55.803 0.062 0.000 0.813 1176 Q CB 2.169 31.026 28.738 0.197 0.000 1.299 1176 Q HN 0.739 nan 8.270 nan 0.000 0.428 1177 M N 0.629 120.070 119.600 -0.264 0.000 2.591 1177 M HA 0.846 5.327 4.480 0.002 0.000 0.306 1177 M C -0.075 175.589 176.300 -1.060 0.000 1.190 1177 M CA -0.821 54.080 55.300 -0.664 0.000 0.889 1177 M CB 2.836 35.264 32.600 -0.286 0.000 1.728 1177 M HN 0.692 nan 8.290 nan 0.000 0.458 1178 G N 0.638 108.386 108.800 -1.754 0.000 2.704 1178 G HA2 0.576 4.537 3.960 0.002 0.000 0.293 1178 G HA3 0.576 4.537 3.960 0.002 0.000 0.293 1178 G C -2.692 171.838 174.900 -0.617 0.000 1.421 1178 G CA -0.400 44.065 45.100 -1.059 0.000 0.870 1178 G HN 0.697 nan 8.290 nan 0.000 0.492 1179 Y N 0.929 121.159 120.300 -0.117 0.000 2.331 1179 Y HA 0.621 5.172 4.550 0.002 0.000 0.334 1179 Y C -0.489 175.412 175.900 0.002 0.000 0.960 1179 Y CA -0.611 57.400 58.100 -0.148 0.000 1.130 1179 Y CB 2.142 40.493 38.460 -0.182 0.000 1.164 1179 Y HN 0.509 nan 8.280 nan 0.000 0.458 1180 T N 7.467 122.023 114.554 0.003 0.000 2.848 1180 T HA 0.474 4.825 4.350 0.002 0.000 0.285 1180 T C -0.692 173.944 174.700 -0.107 0.000 0.995 1180 T CA -0.612 61.419 62.100 -0.116 0.000 0.970 1180 T CB 0.868 69.356 68.868 -0.633 0.000 0.976 1180 T HN 0.566 nan 8.240 nan 0.000 0.441 1181 I N 0.902 121.516 120.570 0.074 0.000 2.389 1181 I HA 0.515 4.686 4.170 0.002 0.000 0.288 1181 I C -0.672 175.441 176.117 -0.007 0.000 0.999 1181 I CA -1.187 60.131 61.300 0.031 0.000 1.129 1181 I CB 1.115 39.155 38.000 0.066 0.000 1.288 1181 I HN 0.255 nan 8.210 nan 0.000 0.444 1182 L N 5.464 126.611 121.223 -0.127 0.000 2.369 1182 L HA 0.244 4.585 4.340 0.002 0.000 0.279 1182 L C 0.817 177.628 176.870 -0.098 0.000 1.108 1182 L CA 0.587 55.328 54.840 -0.165 0.000 0.852 1182 L CB 0.772 42.534 42.059 -0.496 0.000 1.169 1182 L HN 0.798 nan 8.230 nan 0.000 0.452 1183 E N 6.520 126.702 120.200 -0.030 0.000 2.392 1183 E HA 0.127 4.478 4.350 0.002 0.000 0.264 1183 E C -2.224 174.368 176.600 -0.015 0.000 1.024 1183 E CA -1.574 54.821 56.400 -0.009 0.000 0.903 1183 E CB 1.022 30.731 29.700 0.014 0.000 0.963 1183 E HN 0.280 nan 8.360 nan 0.000 0.432 1184 P HA -0.047 nan 4.420 nan 0.000 0.261 1184 P C 0.152 177.457 177.300 0.008 0.000 1.165 1184 P CA 1.486 64.586 63.100 -0.001 0.000 0.759 1184 P CB 0.268 31.971 31.700 0.006 0.000 0.772 1185 G N 1.203 110.010 108.800 0.012 0.000 2.141 1185 G HA2 -0.165 3.796 3.960 0.002 0.000 0.231 1185 G HA3 -0.165 3.796 3.960 0.002 0.000 0.231 1185 G C 0.117 175.040 174.900 0.037 0.000 0.984 1185 G CA -0.072 45.042 45.100 0.023 0.000 0.660 1185 G HN 0.606 nan 8.290 nan 0.000 0.525 1186 S N -1.242 114.476 115.700 0.031 0.000 2.595 1186 S HA 0.871 5.342 4.470 0.002 0.000 0.281 1186 S C 0.340 174.963 174.600 0.038 0.000 1.117 1186 S CA 0.159 58.396 58.200 0.062 0.000 0.873 1186 S CB 2.156 65.391 63.200 0.059 0.000 1.108 1186 S HN 1.709 nan 8.310 nan 0.000 0.477 1187 A N 0.644 123.526 122.820 0.104 0.000 2.455 1187 A HA 0.384 4.705 4.320 0.002 0.000 0.233 1187 A C -1.054 176.634 177.584 0.173 0.000 0.968 1187 A CA -0.474 51.632 52.037 0.115 0.000 1.189 1187 A CB -0.147 18.884 19.000 0.053 0.000 1.175 1187 A HN 0.675 nan 8.150 nan 0.000 0.451 1188 W N -0.179 121.230 121.300 0.183 0.000 2.655 1188 W HA 0.548 5.210 4.660 0.003 0.000 0.358 1188 W C 0.394 177.044 176.519 0.218 0.000 1.100 1188 W CA -0.654 56.797 57.345 0.177 0.000 1.195 1188 W CB 1.156 30.667 29.460 0.086 0.000 1.403 1188 W HN 0.150 nan 8.180 nan 0.000 0.589 1189 N N 1.006 120.048 118.700 0.570 0.000 2.338 1189 N HA 0.145 4.886 4.740 0.002 0.000 0.251 1189 N C -0.575 175.088 175.510 0.255 0.000 1.199 1189 N CA 0.188 53.468 53.050 0.382 0.000 0.879 1189 N CB 1.261 39.907 38.487 0.265 0.000 1.159 1189 N HN 0.342 nan 8.380 nan 0.000 0.514 1200 M N 1.413 121.062 119.600 0.081 0.000 2.359 1200 M HA 0.606 5.087 4.480 0.002 0.000 0.322 1200 M C -0.901 175.402 176.300 0.005 0.000 1.166 1200 M CA 0.448 55.776 55.300 0.046 0.000 1.067 1200 M CB 1.336 33.950 32.600 0.023 0.000 1.523 1200 M HN 0.478 nan 8.290 nan 0.000 0.467 1201 E N 0.413 120.565 120.200 -0.080 0.000 2.392 1201 E HA 0.836 5.187 4.350 0.002 0.000 0.269 1201 E C -1.659 174.904 176.600 -0.061 0.000 0.924 1201 E CA -1.326 55.023 56.400 -0.084 0.000 0.784 1201 E CB 2.338 31.931 29.700 -0.177 0.000 1.292 1201 E HN 0.901 nan 8.360 nan 0.000 0.447 1202 A N 1.670 124.433 122.820 -0.096 0.000 2.381 1202 A HA 0.610 4.931 4.320 0.002 0.000 0.299 1202 A C -1.846 175.678 177.584 -0.101 0.000 1.049 1202 A CA -0.524 51.379 52.037 -0.223 0.000 0.715 1202 A CB 0.547 19.104 19.000 -0.737 0.000 1.222 1202 A HN 0.474 nan 8.150 nan 0.000 0.428 1203 Y N 0.485 120.640 120.300 -0.242 0.000 2.446 1203 Y HA 0.634 5.184 4.550 0.001 0.000 0.338 1203 Y C 0.124 175.867 175.900 -0.262 0.000 1.055 1203 Y CA -1.016 56.943 58.100 -0.236 0.000 1.101 1203 Y CB 2.257 40.493 38.460 -0.373 0.000 1.221 1203 Y HN 0.545 nan 8.280 nan 0.000 0.460 1204 V N 4.571 124.377 119.914 -0.180 0.000 2.569 1204 V HA 0.493 4.614 4.120 0.002 0.000 0.301 1204 V C -1.831 174.207 176.094 -0.093 0.000 1.044 1204 V CA -0.778 61.432 62.300 -0.149 0.000 0.874 1204 V CB 0.717 32.231 31.823 -0.514 0.000 1.002 1204 V HN 0.659 nan 8.190 nan 0.000 0.424 1205 Y N 7.630 127.998 120.300 0.114 0.000 2.361 1205 Y HA 0.795 5.346 4.550 0.002 0.000 0.332 1205 Y C 0.126 176.126 175.900 0.166 0.000 1.101 1205 Y CA -0.314 57.829 58.100 0.071 0.000 1.137 1205 Y CB 1.651 40.069 38.460 -0.069 0.000 1.207 1205 Y HN 0.767 nan 8.280 nan 0.000 0.463 1206 F N -1.896 118.179 119.950 0.207 0.000 2.985 1206 F HA 0.539 5.067 4.527 0.001 0.000 0.322 1206 F C -0.885 174.984 175.800 0.114 0.000 1.187 1206 F CA -1.829 56.236 58.000 0.108 0.000 0.910 1206 F CB 0.747 39.746 39.000 -0.002 0.000 1.411 1206 F HN 0.265 nan 8.300 nan 0.000 0.492 1207 D N 1.398 121.982 120.400 0.306 0.000 2.737 1207 D HA -0.138 4.503 4.640 0.002 0.000 0.238 1207 D C -0.820 175.541 176.300 0.101 0.000 1.157 1207 D CA 1.531 55.641 54.000 0.183 0.000 0.694 1207 D CB -0.691 40.218 40.800 0.181 0.000 1.021 1207 D HN 0.793 nan 8.370 nan 0.000 0.420 1208 M N -2.240 117.426 119.600 0.110 0.000 2.501 1208 M HA 0.544 5.025 4.480 0.002 0.000 0.293 1208 M C -0.091 176.251 176.300 0.071 0.000 1.192 1208 M CA -1.051 54.309 55.300 0.099 0.000 0.886 1208 M CB 2.372 35.045 32.600 0.122 0.000 1.710 1208 M HN -0.348 nan 8.290 nan 0.000 0.457 1209 E N 1.958 122.193 120.200 0.057 0.000 2.459 1209 E HA -0.087 4.263 4.350 0.002 0.000 0.264 1209 E C 0.465 177.085 176.600 0.033 0.000 1.055 1209 E CA 0.441 56.865 56.400 0.040 0.000 0.957 1209 E CB 0.694 30.414 29.700 0.033 0.000 0.952 1209 E HN 0.926 nan 8.360 nan 0.000 0.448 1210 E N 1.333 121.548 120.200 0.026 0.000 2.160 1210 E HA -0.227 4.124 4.350 0.002 0.000 0.195 1210 E C 0.267 176.873 176.600 0.011 0.000 0.991 1210 E CA 1.263 57.675 56.400 0.020 0.000 0.810 1210 E CB 0.285 29.994 29.700 0.017 0.000 0.742 1210 E HN 0.322 nan 8.360 nan 0.000 0.466 1211 D N 0.181 120.588 120.400 0.011 0.000 2.360 1211 D HA -0.022 4.619 4.640 0.002 0.000 0.210 1211 D C 0.456 176.757 176.300 0.001 0.000 1.047 1211 D CA 0.538 54.541 54.000 0.004 0.000 0.854 1211 D CB 0.265 41.070 40.800 0.007 0.000 0.936 1211 D HN 0.216 nan 8.370 nan 0.000 0.514 1212 T N -0.069 114.489 114.554 0.007 0.000 2.913 1212 T HA 0.462 4.813 4.350 0.002 0.000 0.297 1212 T C 0.342 175.021 174.700 -0.035 0.000 1.029 1212 T CA -0.722 61.381 62.100 0.004 0.000 1.104 1212 T CB 1.378 70.265 68.868 0.032 0.000 0.964 1212 T HN 0.103 nan 8.240 nan 0.000 0.532 1213 R N 1.487 121.949 120.500 -0.065 0.000 2.740 1213 R HA 0.695 5.036 4.340 0.002 0.000 0.273 1213 R C -1.236 174.927 176.300 -0.229 0.000 0.998 1213 R CA -1.209 54.792 56.100 -0.165 0.000 0.900 1213 R CB 1.100 31.289 30.300 -0.186 0.000 1.223 1213 R HN 0.714 nan 8.270 nan 0.000 0.466 1214 I N -1.772 118.547 120.570 -0.419 0.000 2.493 1214 I HA 0.510 4.681 4.170 0.002 0.000 0.298 1214 I C -1.108 174.720 176.117 -0.482 0.000 0.998 1214 I CA -0.916 60.077 61.300 -0.512 0.000 1.137 1214 I CB 1.115 38.493 38.000 -1.037 0.000 1.310 1214 I HN 0.483 nan 8.210 nan 0.000 0.445 1215 F N 4.843 124.525 119.950 -0.448 0.000 2.329 1215 F HA 0.313 4.841 4.527 0.001 0.000 0.362 1215 F C 0.520 176.145 175.800 -0.291 0.000 1.113 1215 F CA -0.258 57.519 58.000 -0.373 0.000 1.212 1215 F CB -0.167 38.543 39.000 -0.482 0.000 1.509 1215 F HN 0.565 nan 8.300 nan 0.000 0.546 1216 H N 5.362 124.303 119.070 -0.215 0.000 3.017 1216 H HA 0.168 4.725 4.556 0.001 0.000 0.276 1216 H C -0.069 175.238 175.328 -0.035 0.000 1.062 1216 H CA -0.374 55.575 56.048 -0.165 0.000 1.486 1216 H CB 0.661 30.321 29.762 -0.169 0.000 1.507 1216 H HN 0.281 nan 8.280 nan 0.000 0.508 1217 M N 6.472 125.879 119.600 -0.323 0.000 2.233 1217 M HA 0.198 4.679 4.480 0.002 0.000 0.350 1217 M C 0.376 176.513 176.300 -0.271 0.000 1.176 1217 M CA 0.097 55.300 55.300 -0.162 0.000 1.150 1217 M CB 0.627 33.185 32.600 -0.071 0.000 1.530 1217 M HN 0.725 nan 8.290 nan 0.000 0.459 1218 M N 0.104 119.631 119.600 -0.121 0.000 2.880 1218 M HA 0.870 5.350 4.480 0.002 0.000 0.269 1218 M C -0.303 175.948 176.300 -0.082 0.000 1.248 1218 M CA -0.261 54.955 55.300 -0.140 0.000 0.821 1218 M CB 2.231 34.728 32.600 -0.173 0.000 1.650 1218 M HN 0.842 nan 8.290 nan 0.000 0.479 1219 G N 1.177 109.934 108.800 -0.071 0.000 2.661 1219 G HA2 -0.077 3.884 3.960 0.002 0.000 0.685 1219 G HA3 -0.077 3.884 3.960 0.002 0.000 0.685 1219 G C -1.413 173.610 174.900 0.206 0.000 1.298 1219 G CA -0.486 44.711 45.100 0.161 0.000 0.855 1219 G HN 1.045 nan 8.290 nan 0.000 0.560 1220 K N 1.549 122.137 120.400 0.312 0.000 2.485 1220 K HA 0.230 4.551 4.320 0.002 0.000 0.277 1220 K C -0.514 176.133 176.600 0.079 0.000 0.990 1220 K CA -0.569 55.838 56.287 0.200 0.000 0.994 1220 K CB 0.775 33.341 32.500 0.109 0.000 0.906 1220 K HN 0.259 nan 8.250 nan 0.000 0.488 1221 P HA -0.220 nan 4.420 nan 0.000 0.219 1221 P C -0.150 177.151 177.300 0.002 0.000 1.144 1221 P CA 1.457 64.561 63.100 0.006 0.000 0.806 1221 P CB 0.269 31.963 31.700 -0.009 0.000 0.771 1222 D N -0.257 120.146 120.400 0.005 0.000 2.354 1222 D HA 0.010 4.651 4.640 0.002 0.000 0.209 1222 D C 0.542 176.836 176.300 -0.010 0.000 1.015 1222 D CA 0.639 54.636 54.000 -0.006 0.000 0.867 1222 D CB 0.274 41.068 40.800 -0.011 0.000 0.933 1222 D HN 0.412 nan 8.370 nan 0.000 0.520 1223 E N 1.036 121.233 120.200 -0.005 0.000 4.052 1223 E HA 0.092 4.443 4.350 0.002 0.000 0.219 1223 E C -0.239 176.361 176.600 -0.001 0.000 1.166 1223 E CA -0.194 56.195 56.400 -0.017 0.000 1.338 1223 E CB 0.850 30.525 29.700 -0.040 0.000 1.212 1223 E HN 0.025 nan 8.360 nan 0.000 0.432 1224 T N -1.056 113.500 114.554 0.004 0.000 2.918 1224 T HA 0.377 4.728 4.350 0.002 0.000 0.302 1224 T C 0.155 174.858 174.700 0.005 0.000 1.045 1224 T CA -0.330 61.776 62.100 0.009 0.000 1.114 1224 T CB 1.725 70.604 68.868 0.018 0.000 0.965 1224 T HN 0.042 nan 8.240 nan 0.000 0.540 1225 K N 0.606 121.004 120.400 -0.004 0.000 2.469 1225 K HA 0.428 4.749 4.320 0.002 0.000 0.268 1225 K C -0.766 175.842 176.600 0.013 0.000 1.027 1225 K CA -1.128 55.138 56.287 -0.036 0.000 0.893 1225 K CB 1.948 34.410 32.500 -0.063 0.000 1.460 1225 K HN 0.986 nan 8.250 nan 0.000 0.449 1226 H N -0.609 118.478 119.070 0.029 0.000 2.946 1226 H HA 0.547 5.104 4.556 0.001 0.000 0.365 1226 H C -1.398 173.942 175.328 0.021 0.000 1.197 1226 H CA -1.006 55.059 56.048 0.029 0.000 1.131 1226 H CB 1.381 31.194 29.762 0.085 0.000 1.849 1226 H HN 0.291 nan 8.280 nan 0.000 0.555 1227 L N 2.069 123.421 121.223 0.215 0.000 2.341 1227 L HA 0.346 4.687 4.340 0.002 0.000 0.278 1227 L C -0.395 176.470 176.870 -0.009 0.000 1.005 1227 L CA -1.318 53.588 54.840 0.109 0.000 0.818 1227 L CB 2.276 44.395 42.059 0.099 0.000 1.259 1227 L HN 0.351 nan 8.230 nan 0.000 0.418 1228 V N 4.446 124.294 119.914 -0.110 0.000 2.385 1228 V HA 0.370 4.491 4.120 0.002 0.000 0.269 1228 V C 0.280 176.202 176.094 -0.287 0.000 1.043 1228 V CA -0.046 62.010 62.300 -0.406 0.000 0.906 1228 V CB 1.061 32.626 31.823 -0.429 0.000 0.995 1228 V HN 0.699 nan 8.190 nan 0.000 0.467 1229 M N 3.382 122.776 119.600 -0.344 0.000 2.528 1229 M HA 0.523 5.004 4.480 0.002 0.000 0.321 1229 M C -0.002 176.166 176.300 -0.220 0.000 1.153 1229 M CA -0.153 55.002 55.300 -0.241 0.000 0.951 1229 M CB 2.266 34.714 32.600 -0.253 0.000 1.705 1229 M HN 0.549 nan 8.290 nan 0.000 0.451 1230 S N 0.730 116.361 115.700 -0.115 0.000 2.738 1230 S HA 0.350 4.821 4.470 0.002 0.000 0.284 1230 S C -0.416 174.177 174.600 -0.012 0.000 1.146 1230 S CA -0.874 57.286 58.200 -0.066 0.000 0.997 1230 S CB 0.872 64.055 63.200 -0.028 0.000 1.081 1230 S HN 0.726 nan 8.310 nan 0.000 0.553 1231 N N 1.068 119.785 118.700 0.028 0.000 2.458 1231 N HA 0.019 4.760 4.740 0.002 0.000 0.258 1231 N C -0.414 175.185 175.510 0.149 0.000 1.219 1231 N CA 0.520 53.626 53.050 0.094 0.000 0.902 1231 N CB -0.151 38.390 38.487 0.090 0.000 1.076 1231 N HN 0.663 nan 8.380 nan 0.000 0.455 1232 E N -0.596 119.749 120.200 0.241 0.000 2.513 1232 E HA -0.293 4.058 4.350 0.002 0.000 0.257 1232 E C -0.951 175.784 176.600 0.225 0.000 1.098 1232 E CA 0.530 57.123 56.400 0.322 0.000 0.752 1232 E CB -0.961 28.951 29.700 0.353 0.000 1.324 1232 E HN 0.677 nan 8.360 nan 0.000 0.403 1233 Q N -0.646 119.262 119.800 0.181 0.000 2.348 1233 Q HA 0.777 5.118 4.340 0.002 0.000 0.271 1233 Q C -0.570 175.523 176.000 0.156 0.000 1.067 1233 Q CA -0.351 55.527 55.803 0.125 0.000 0.839 1233 Q CB 2.314 31.095 28.738 0.072 0.000 1.354 1233 Q HN 0.185 nan 8.270 nan 0.000 0.447 1234 A N 0.653 123.560 122.820 0.144 0.000 2.380 1234 A HA 0.901 5.222 4.320 0.002 0.000 0.315 1234 A C -1.398 176.258 177.584 0.119 0.000 1.101 1234 A CA -0.501 51.632 52.037 0.160 0.000 0.771 1234 A CB 1.651 20.834 19.000 0.306 0.000 1.287 1234 A HN 0.683 nan 8.150 nan 0.000 0.436 1235 A N 1.250 124.079 122.820 0.015 0.000 2.371 1235 A HA 0.708 5.029 4.320 0.002 0.000 0.311 1235 A C -0.725 176.855 177.584 -0.007 0.000 1.068 1235 A CA -0.410 51.601 52.037 -0.043 0.000 0.744 1235 A CB 0.588 19.336 19.000 -0.421 0.000 1.239 1235 A HN 0.714 nan 8.150 nan 0.000 0.435 1236 I N 1.841 122.492 120.570 0.136 0.000 2.342 1236 I HA 0.330 4.501 4.170 0.002 0.000 0.291 1236 I C 0.539 176.758 176.117 0.170 0.000 1.010 1236 I CA -0.078 61.302 61.300 0.133 0.000 1.308 1236 I CB 1.782 39.935 38.000 0.254 0.000 1.400 1236 I HN 0.536 nan 8.210 nan 0.000 0.488 1237 S N 8.804 124.535 115.700 0.051 0.000 2.667 1237 S HA 0.457 4.927 4.470 0.002 0.000 0.304 1237 S C -2.329 172.214 174.600 -0.094 0.000 1.135 1237 S CA -1.661 56.526 58.200 -0.022 0.000 1.125 1237 S CB 0.792 63.971 63.200 -0.035 0.000 0.996 1237 S HN 0.333 nan 8.310 nan 0.000 0.474 1238 P HA 0.140 nan 4.420 nan 0.000 0.270 1238 P C 0.770 177.847 177.300 -0.372 0.000 1.223 1238 P CA -0.162 62.735 63.100 -0.339 0.000 0.785 1238 P CB 0.593 31.936 31.700 -0.594 0.000 0.923 1239 S N 1.316 116.915 115.700 -0.169 0.000 2.378 1239 S HA -0.176 4.295 4.470 0.002 0.000 0.229 1239 S C 1.531 176.135 174.600 0.007 0.000 1.052 1239 S CA 1.808 60.010 58.200 0.003 0.000 1.084 1239 S CB -1.009 62.258 63.200 0.112 0.000 0.950 1239 S HN 0.734 nan 8.310 nan 0.000 0.440 1240 W N 1.860 123.221 121.300 0.102 0.000 3.096 1240 W HA 0.486 5.146 4.660 0.001 0.000 0.241 1240 W C 0.496 177.035 176.519 0.032 0.000 1.316 1240 W CA 0.004 57.382 57.345 0.056 0.000 1.520 1240 W CB -0.764 28.725 29.460 0.049 0.000 1.128 1240 W HN 0.209 nan 8.180 nan 0.000 0.707 1241 S N 0.738 116.290 115.700 -0.247 0.000 2.621 1241 S HA 0.536 5.007 4.470 0.002 0.000 0.302 1241 S C 0.066 174.600 174.600 -0.111 0.000 1.093 1241 S CA -0.749 57.327 58.200 -0.208 0.000 1.017 1241 S CB 1.230 64.101 63.200 -0.548 0.000 1.077 1241 S HN -0.019 nan 8.310 nan 0.000 0.517 1242 I N 2.554 123.065 120.570 -0.098 0.000 2.882 1242 I HA 0.146 4.317 4.170 0.002 0.000 0.286 1242 I C 1.053 177.158 176.117 -0.020 0.000 1.139 1242 I CA 0.707 61.919 61.300 -0.146 0.000 1.379 1242 I CB 0.294 38.232 38.000 -0.103 0.000 1.410 1242 I HN 0.889 nan 8.210 nan 0.000 0.594 1243 H N 0.845 119.820 119.070 -0.160 0.000 3.058 1243 H HA 0.111 4.667 4.556 0.001 0.000 0.266 1243 H C 0.798 175.896 175.328 -0.384 0.000 1.135 1243 H CA -0.307 55.598 56.048 -0.239 0.000 1.174 1243 H CB 0.714 30.495 29.762 0.031 0.000 1.581 1243 H HN 0.630 nan 8.280 nan 0.000 0.553 1244 S N 0.543 116.151 115.700 -0.154 0.000 2.645 1244 S HA 0.614 5.085 4.470 0.002 0.000 0.266 1244 S C 0.627 175.100 174.600 -0.212 0.000 1.258 1244 S CA -0.123 58.031 58.200 -0.077 0.000 0.990 1244 S CB 2.084 65.347 63.200 0.104 0.000 0.967 1244 S HN 0.323 nan 8.310 nan 0.000 0.556 1245 G N -0.577 108.216 108.800 -0.012 0.000 2.732 1245 G HA2 0.539 4.500 3.960 0.002 0.000 0.296 1245 G HA3 0.539 4.500 3.960 0.002 0.000 0.296 1245 G C -1.496 173.253 174.900 -0.252 0.000 1.448 1245 G CA -0.700 44.311 45.100 -0.148 0.000 0.911 1245 G HN 1.079 nan 8.290 nan 0.000 0.528 1246 V N 0.167 119.743 119.914 -0.563 0.000 2.555 1246 V HA 0.894 5.015 4.120 0.002 0.000 0.302 1246 V C 0.821 176.639 176.094 -0.460 0.000 1.038 1246 V CA -0.338 61.435 62.300 -0.877 0.000 0.887 1246 V CB 1.352 32.319 31.823 -1.426 0.000 0.991 1246 V HN 1.117 nan 8.190 nan 0.000 0.434 1247 G N 1.244 109.892 108.800 -0.253 0.000 2.434 1247 G HA2 0.470 4.431 3.960 0.002 0.000 0.330 1247 G HA3 0.470 4.431 3.960 0.002 0.000 0.330 1247 G C 0.542 175.404 174.900 -0.062 0.000 1.155 1247 G CA -0.110 44.920 45.100 -0.116 0.000 0.917 1247 G HN 0.638 nan 8.290 nan 0.000 0.493 1248 T N -0.355 114.191 114.554 -0.013 0.000 3.023 1248 T HA 0.149 4.499 4.350 0.002 0.000 0.266 1248 T C 1.236 175.945 174.700 0.016 0.000 1.093 1248 T CA 1.553 63.651 62.100 -0.003 0.000 1.129 1248 T CB -0.080 68.807 68.868 0.031 0.000 0.899 1248 T HN 0.495 nan 8.240 nan 0.000 0.491 1249 S N -1.018 114.721 115.700 0.066 0.000 3.070 1249 S HA 0.356 4.827 4.470 0.002 0.000 0.320 1249 S C -1.409 173.275 174.600 0.141 0.000 1.215 1249 S CA -0.897 57.348 58.200 0.076 0.000 0.956 1249 S CB 0.274 63.508 63.200 0.058 0.000 1.337 1249 S HN 0.400 nan 8.310 nan 0.000 0.639 1250 N N 0.088 118.836 118.700 0.080 0.000 2.444 1250 N HA 0.536 5.277 4.740 0.002 0.000 0.255 1250 N C -1.183 174.396 175.510 0.115 0.000 1.255 1250 N CA 0.127 53.182 53.050 0.008 0.000 0.933 1250 N CB 0.480 38.959 38.487 -0.014 0.000 1.143 1250 N HN 0.579 nan 8.380 nan 0.000 0.453 1251 Y N -3.026 117.304 120.300 0.051 0.000 2.774 1251 Y HA 0.507 5.058 4.550 0.002 0.000 0.346 1251 Y C -1.610 174.308 175.900 0.029 0.000 1.222 1251 Y CA -1.206 56.915 58.100 0.036 0.000 1.088 1251 Y CB 0.548 39.056 38.460 0.081 0.000 1.354 1251 Y HN 0.334 nan 8.280 nan 0.000 0.455 1252 S N 1.112 116.822 115.700 0.016 0.000 2.671 1252 S HA 0.905 5.376 4.470 0.002 0.000 0.299 1252 S C -1.537 172.843 174.600 -0.367 0.000 1.116 1252 S CA -0.596 57.432 58.200 -0.286 0.000 0.912 1252 S CB 2.022 64.848 63.200 -0.624 0.000 1.130 1252 S HN 1.076 nan 8.310 nan 0.000 0.501 1253 F N -0.811 118.803 119.950 -0.560 0.000 2.688 1253 F HA 0.644 5.172 4.527 0.001 0.000 0.308 1253 F C -2.056 173.585 175.800 -0.265 0.000 1.117 1253 F CA -1.193 56.528 58.000 -0.466 0.000 0.976 1253 F CB 0.682 39.441 39.000 -0.401 0.000 1.291 1253 F HN 0.277 nan 8.300 nan 0.000 0.439 1254 I N 3.943 124.458 120.570 -0.092 0.000 2.339 1254 I HA 0.247 4.418 4.170 0.002 0.000 0.290 1254 I C -0.894 175.114 176.117 -0.183 0.000 0.994 1254 I CA -0.794 60.339 61.300 -0.279 0.000 1.191 1254 I CB 1.187 38.967 38.000 -0.367 0.000 1.343 1254 I HN 0.853 nan 8.210 nan 0.000 0.458 1255 W N 5.346 126.528 121.300 -0.197 0.000 2.478 1255 W HA 0.856 5.516 4.660 0.001 0.000 0.318 1255 W C -1.100 175.312 176.519 -0.177 0.000 1.062 1255 W CA -1.444 55.678 57.345 -0.372 0.000 1.210 1255 W CB 1.294 30.451 29.460 -0.504 0.000 1.325 1255 W HN 0.535 nan 8.180 nan 0.000 0.496 1256 A N 6.848 129.609 122.820 -0.098 0.000 2.371 1256 A HA 0.904 5.225 4.320 0.002 0.000 0.311 1256 A C -0.620 176.980 177.584 0.025 0.000 1.068 1256 A CA -0.983 51.004 52.037 -0.083 0.000 0.744 1256 A CB 1.591 20.550 19.000 -0.068 0.000 1.239 1256 A HN 0.801 nan 8.150 nan 0.000 0.435 1257 M N 0.728 120.383 119.600 0.092 0.000 2.664 1257 M HA 0.855 5.336 4.480 0.002 0.000 0.279 1257 M C -0.730 175.616 176.300 0.077 0.000 1.275 1257 M CA -0.762 54.599 55.300 0.101 0.000 0.829 1257 M CB 1.959 34.671 32.600 0.187 0.000 1.727 1257 M HN 1.249 nan 8.290 nan 0.000 0.459 1258 C N -0.993 118.344 119.300 0.062 0.000 3.303 1258 C HA 1.014 5.475 4.460 0.002 0.000 0.340 1258 C C 0.062 175.082 174.990 0.051 0.000 1.274 1258 C CA 0.465 59.512 59.018 0.048 0.000 1.234 1258 C CB 1.031 28.786 27.740 0.024 0.000 1.532 1258 C HN 1.517 nan 8.230 nan 0.000 0.483 1259 G N 1.297 110.126 108.800 0.048 0.000 2.445 1259 G HA2 0.471 4.432 3.960 0.002 0.000 0.104 1259 G HA3 0.471 4.432 3.960 0.002 0.000 0.104 1259 G C -0.996 173.936 174.900 0.053 0.000 0.958 1259 G CA 0.124 45.258 45.100 0.056 0.000 1.324 1259 G HN 0.919 nan 8.290 nan 0.000 0.549 1260 E N 0.000 120.231 120.200 0.052 0.000 2.725 1260 E HA 0.000 4.351 4.350 0.002 0.000 0.291 1260 E CA 0.000 56.428 56.400 0.047 0.000 0.976 1260 E CB 0.000 29.731 29.700 0.051 0.000 0.812 1260 E HN 0.000 nan 8.360 nan 0.000 0.440