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 1g6c_1_B DATA FIRST_RESID 1009 DATA SEQUENCE HHGIRMTRIS REMMKELLSV YFIMGSNNTK ADPVTVVQKA LKGGATLYQF DATA SEQUENCE REKGGDALTG EARIKFAEKA QAACREAGVP FIVNDDVELA LNLKADGIHI DATA SEQUENCE GQEDANAKEV RAAIGDMILG VAAHTMSEVK QAEEDGADYV GLGPIYPTET DATA SEQUENCE KKDTRAVQGV SLIEAVRRQG ISIPIVGIGG ITIDNAAPVI QAGADGVSMI DATA SEQUENCE SAISQAEDPE SAARKFREEI QTYKTGR 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 1009 H HA 0.000 nan 4.556 nan 0.000 0.296 1009 H C 0.000 175.130 175.328 -0.330 0.000 0.993 1009 H CA 0.000 55.917 56.048 -0.218 0.000 1.023 1009 H CB 0.000 29.706 29.762 -0.094 0.000 1.292 1010 H N 2.235 121.415 119.070 0.183 0.000 2.683 1010 H HA 0.326 4.882 4.556 0.000 0.000 0.270 1010 H C 0.812 176.199 175.328 0.098 0.000 1.201 1010 H CA -0.051 56.062 56.048 0.109 0.000 1.277 1010 H CB 1.060 30.874 29.762 0.087 0.000 1.400 1010 H HN 0.750 nan 8.280 nan 0.000 0.504 1011 G N 1.839 110.718 108.800 0.133 0.000 2.641 1011 G HA2 0.364 4.324 3.960 0.000 0.000 0.239 1011 G HA3 0.364 4.324 3.960 0.000 0.000 0.239 1011 G C 0.258 175.199 174.900 0.069 0.000 1.402 1011 G CA -0.843 44.300 45.100 0.072 0.000 1.046 1011 G HN 0.498 nan 8.290 nan 0.000 0.565 1012 I N 0.947 121.540 120.570 0.038 0.000 2.618 1012 I HA 0.101 4.271 4.170 0.000 0.000 0.284 1012 I C 0.602 176.741 176.117 0.036 0.000 1.146 1012 I CA 0.311 61.632 61.300 0.035 0.000 1.425 1012 I CB 0.447 38.458 38.000 0.018 0.000 1.383 1012 I HN 0.204 nan 8.210 nan 0.000 0.562 1013 R N 6.605 127.129 120.500 0.040 0.000 2.368 1013 R HA 0.383 4.723 4.340 0.000 0.000 0.302 1013 R C 0.145 176.460 176.300 0.026 0.000 1.002 1013 R CA -0.729 55.393 56.100 0.037 0.000 0.929 1013 R CB 1.516 31.842 30.300 0.043 0.000 1.073 1013 R HN 0.573 nan 8.270 nan 0.000 0.464 1014 M N 0.851 120.464 119.600 0.022 0.000 2.313 1014 M HA 0.083 4.563 4.480 0.000 0.000 0.273 1014 M C 0.064 176.373 176.300 0.015 0.000 1.049 1014 M CA 0.352 55.662 55.300 0.016 0.000 1.004 1014 M CB 0.313 32.921 32.600 0.012 0.000 1.461 1014 M HN 0.690 nan 8.290 nan 0.000 0.514 1015 T N -1.795 112.770 114.554 0.019 0.000 2.889 1015 T HA 0.590 4.940 4.350 0.000 0.000 0.315 1015 T C -0.323 174.390 174.700 0.022 0.000 1.291 1015 T CA -0.922 61.188 62.100 0.017 0.000 1.028 1015 T CB 2.357 71.236 68.868 0.017 0.000 1.235 1015 T HN 0.121 nan 8.240 nan 0.000 0.491 1016 R N 0.914 121.425 120.500 0.019 0.000 2.694 1016 R HA 0.386 4.727 4.340 0.000 0.000 0.268 1016 R C 0.653 176.970 176.300 0.028 0.000 1.061 1016 R CA -0.568 55.546 56.100 0.022 0.000 1.133 1016 R CB 0.476 30.786 30.300 0.017 0.000 1.020 1016 R HN 0.701 nan 8.270 nan 0.000 0.475 1017 I N 1.801 122.392 120.570 0.035 0.000 2.815 1017 I HA -0.105 4.065 4.170 0.000 0.000 0.291 1017 I C 0.469 176.608 176.117 0.035 0.000 1.209 1017 I CA 0.439 61.763 61.300 0.040 0.000 1.431 1017 I CB 0.678 38.704 38.000 0.044 0.000 1.351 1017 I HN 0.739 nan 8.210 nan 0.000 0.585 1018 S N 6.864 122.584 115.700 0.033 0.000 2.585 1018 S HA 0.147 4.617 4.470 0.000 0.000 0.273 1018 S C 1.151 175.769 174.600 0.030 0.000 1.339 1018 S CA -0.442 57.776 58.200 0.029 0.000 1.028 1018 S CB 1.396 64.612 63.200 0.026 0.000 0.906 1018 S HN 0.870 nan 8.310 nan 0.000 0.528 1019 R N 1.033 121.550 120.500 0.029 0.000 2.091 1019 R HA -0.176 4.164 4.340 0.000 0.000 0.238 1019 R C 2.187 178.503 176.300 0.026 0.000 1.136 1019 R CA 1.958 58.077 56.100 0.031 0.000 0.959 1019 R CB -0.473 29.844 30.300 0.028 0.000 0.856 1019 R HN 0.951 nan 8.270 nan 0.000 0.437 1020 E N 0.083 120.296 120.200 0.023 0.000 2.051 1020 E HA -0.217 4.133 4.350 0.000 0.000 0.192 1020 E C 2.052 178.663 176.600 0.018 0.000 0.991 1020 E CA 1.589 58.001 56.400 0.020 0.000 0.799 1020 E CB -0.020 29.692 29.700 0.019 0.000 0.748 1020 E HN 0.398 nan 8.360 nan 0.000 0.449 1021 M N -0.349 119.264 119.600 0.022 0.000 2.132 1021 M HA -0.146 4.334 4.480 0.000 0.000 0.263 1021 M C 2.402 178.705 176.300 0.005 0.000 1.065 1021 M CA 1.060 56.373 55.300 0.022 0.000 1.122 1021 M CB -0.152 32.470 32.600 0.037 0.000 1.365 1021 M HN 0.227 nan 8.290 nan 0.000 0.411 1022 M N 0.868 120.471 119.600 0.007 0.000 2.117 1022 M HA -0.171 4.309 4.480 0.000 0.000 0.262 1022 M C 1.815 178.090 176.300 -0.041 0.000 1.065 1022 M CA 1.953 57.245 55.300 -0.013 0.000 1.114 1022 M CB -0.244 32.378 32.600 0.037 0.000 1.361 1022 M HN -0.003 nan 8.290 nan 0.000 0.408 1023 K N -0.413 119.980 120.400 -0.011 0.000 2.147 1023 K HA -0.160 4.160 4.320 0.000 0.000 0.205 1023 K C 1.906 178.491 176.600 -0.025 0.000 1.049 1023 K CA 1.658 57.938 56.287 -0.013 0.000 0.936 1023 K CB -0.219 32.286 32.500 0.010 0.000 0.722 1023 K HN 0.542 nan 8.250 nan 0.000 0.446 1024 E N 0.805 120.994 120.200 -0.018 0.000 2.072 1024 E HA -0.122 4.228 4.350 0.000 0.000 0.191 1024 E C 1.981 178.556 176.600 -0.042 0.000 0.985 1024 E CA 0.757 57.149 56.400 -0.014 0.000 0.801 1024 E CB -0.025 29.677 29.700 0.004 0.000 0.750 1024 E HN 0.231 nan 8.360 nan 0.000 0.452 1025 L N 0.701 121.875 121.223 -0.080 0.000 2.201 1025 L HA -0.152 4.188 4.340 0.000 0.000 0.212 1025 L C 2.220 178.956 176.870 -0.223 0.000 1.105 1025 L CA 0.698 55.448 54.840 -0.150 0.000 0.775 1025 L CB -0.247 41.688 42.059 -0.208 0.000 0.913 1025 L HN 0.175 nan 8.230 nan 0.000 0.440 1026 L N -1.326 119.771 121.223 -0.209 0.000 2.478 1026 L HA -0.075 4.265 4.340 0.000 0.000 0.223 1026 L C 2.508 179.336 176.870 -0.069 0.000 1.140 1026 L CA -0.023 54.692 54.840 -0.208 0.000 0.842 1026 L CB -0.408 41.545 42.059 -0.176 0.000 0.953 1026 L HN 0.172 nan 8.230 nan 0.000 0.452 1027 S N -0.070 115.607 115.700 -0.038 0.000 2.401 1027 S HA -0.185 4.285 4.470 0.000 0.000 0.236 1027 S C 0.952 175.569 174.600 0.028 0.000 1.058 1027 S CA 1.289 59.496 58.200 0.013 0.000 1.151 1027 S CB -0.167 63.047 63.200 0.024 0.000 1.049 1027 S HN 0.203 nan 8.310 nan 0.000 0.432 1028 V N 1.467 121.395 119.914 0.023 0.000 2.385 1028 V HA 0.289 4.409 4.120 0.000 0.000 0.277 1028 V C -1.322 174.818 176.094 0.077 0.000 1.012 1028 V CA -0.661 61.645 62.300 0.010 0.000 0.832 1028 V CB 0.982 32.817 31.823 0.021 0.000 1.028 1028 V HN 0.437 nan 8.190 nan 0.000 0.436 1029 Y N 5.974 126.219 120.300 -0.092 0.000 2.594 1029 Y HA 0.492 5.042 4.550 0.000 0.000 0.342 1029 Y C -0.551 175.346 175.900 -0.005 0.000 1.010 1029 Y CA -2.119 55.936 58.100 -0.074 0.000 1.270 1029 Y CB 0.764 39.126 38.460 -0.163 0.000 1.125 1029 Y HN 0.541 nan 8.280 nan 0.000 0.513 1030 F N 6.829 126.886 119.950 0.178 0.000 2.427 1030 F HA 0.522 5.049 4.527 0.000 0.000 0.352 1030 F C -0.764 175.052 175.800 0.026 0.000 1.100 1030 F CA -1.345 56.703 58.000 0.078 0.000 1.191 1030 F CB 0.376 39.482 39.000 0.176 0.000 1.128 1030 F HN 0.320 nan 8.300 nan 0.000 0.533 1031 I N 7.597 127.805 120.570 -0.605 0.000 2.509 1031 I HA 0.486 4.656 4.170 0.000 0.000 0.293 1031 I C -0.532 175.082 176.117 -0.839 0.000 1.020 1031 I CA -0.655 60.205 61.300 -0.734 0.000 1.088 1031 I CB 1.921 39.581 38.000 -0.568 0.000 1.267 1031 I HN 0.618 nan 8.210 nan 0.000 0.430 1032 M N 3.588 122.826 119.600 -0.603 0.000 2.490 1032 M HA 0.577 5.057 4.480 0.000 0.000 0.286 1032 M C -1.612 174.647 176.300 -0.069 0.000 1.185 1032 M CA -0.349 54.769 55.300 -0.304 0.000 0.912 1032 M CB 2.689 35.110 32.600 -0.298 0.000 1.744 1032 M HN 0.724 nan 8.290 nan 0.000 0.494 1033 G N 0.125 108.921 108.800 -0.006 0.000 2.658 1033 G HA2 0.470 4.430 3.960 0.000 0.000 0.292 1033 G HA3 0.470 4.430 3.960 0.000 0.000 0.292 1033 G C 0.463 175.430 174.900 0.113 0.000 1.320 1033 G CA 0.015 45.152 45.100 0.061 0.000 0.933 1033 G HN 0.869 nan 8.290 nan 0.000 0.476 1034 S N 0.031 115.747 115.700 0.027 0.000 2.419 1034 S HA -0.175 4.295 4.470 0.000 0.000 0.235 1034 S C 1.541 176.084 174.600 -0.094 0.000 1.019 1034 S CA 1.662 59.736 58.200 -0.210 0.000 0.982 1034 S CB -0.300 62.649 63.200 -0.418 0.000 0.789 1034 S HN 0.674 nan 8.310 nan 0.000 0.490 1035 N N 1.330 119.998 118.700 -0.053 0.000 2.362 1035 N HA 0.096 4.836 4.740 0.000 0.000 0.204 1035 N C 0.036 175.536 175.510 -0.015 0.000 1.166 1035 N CA 0.069 53.097 53.050 -0.035 0.000 0.831 1035 N CB -1.094 37.373 38.487 -0.034 0.000 1.008 1035 N HN 0.654 nan 8.380 nan 0.000 0.472 1036 N N -1.349 117.353 118.700 0.003 0.000 2.205 1036 N HA 0.040 4.780 4.740 0.000 0.000 0.201 1036 N C -0.566 174.978 175.510 0.056 0.000 1.128 1036 N CA -0.010 53.055 53.050 0.025 0.000 0.867 1036 N CB 0.819 39.322 38.487 0.027 0.000 0.996 1036 N HN 0.110 nan 8.380 nan 0.000 0.503 1037 T N -1.030 113.550 114.554 0.044 0.000 2.853 1037 T HA 0.270 4.620 4.350 0.000 0.000 0.311 1037 T C -0.535 174.179 174.700 0.023 0.000 1.307 1037 T CA -0.588 61.544 62.100 0.054 0.000 1.019 1037 T CB 1.520 70.443 68.868 0.091 0.000 1.264 1037 T HN -0.166 nan 8.240 nan 0.000 0.497 1038 K N 0.976 121.391 120.400 0.024 0.000 2.353 1038 K HA 0.465 4.785 4.320 0.000 0.000 0.195 1038 K C 0.894 177.500 176.600 0.011 0.000 1.031 1038 K CA -0.186 56.108 56.287 0.010 0.000 1.079 1038 K CB 0.604 33.111 32.500 0.011 0.000 0.857 1038 K HN 0.599 nan 8.250 nan 0.000 0.535 1039 A N 1.531 124.365 122.820 0.023 0.000 2.301 1039 A HA 0.114 4.434 4.320 0.000 0.000 0.287 1039 A C -0.610 176.985 177.584 0.019 0.000 1.274 1039 A CA -0.380 51.672 52.037 0.024 0.000 0.865 1039 A CB 0.173 19.195 19.000 0.037 0.000 1.324 1039 A HN 0.155 nan 8.150 nan 0.000 0.508 1040 D N -0.550 119.864 120.400 0.024 0.000 2.358 1040 D HA 0.317 4.957 4.640 0.000 0.000 0.258 1040 D C -1.751 174.575 176.300 0.044 0.000 1.223 1040 D CA -1.251 52.760 54.000 0.019 0.000 0.886 1040 D CB 0.827 41.643 40.800 0.027 0.000 1.120 1040 D HN 0.060 nan 8.370 nan 0.000 0.482 1041 P HA -0.245 nan 4.420 nan 0.000 0.214 1041 P C 1.439 178.891 177.300 0.254 0.000 1.169 1041 P CA 0.800 63.932 63.100 0.053 0.000 0.908 1041 P CB 0.172 31.684 31.700 -0.313 0.000 0.791 1042 V N -0.785 119.294 119.914 0.274 0.000 2.407 1042 V HA -0.251 3.869 4.120 0.000 0.000 0.248 1042 V C 2.298 178.486 176.094 0.157 0.000 1.055 1042 V CA 2.577 65.049 62.300 0.288 0.000 1.049 1042 V CB -1.807 30.152 31.823 0.227 0.000 0.662 1042 V HN 0.224 nan 8.190 nan 0.000 0.455 1043 T N -0.017 114.605 114.554 0.114 0.000 2.788 1043 T HA -0.152 4.198 4.350 0.000 0.000 0.268 1043 T C 1.950 176.699 174.700 0.083 0.000 1.044 1043 T CA 1.583 63.729 62.100 0.077 0.000 1.139 1043 T CB -0.212 68.689 68.868 0.055 0.000 0.867 1043 T HN 0.310 nan 8.240 nan 0.000 0.454 1044 V N 1.236 121.221 119.914 0.119 0.000 2.343 1044 V HA -0.143 3.977 4.120 0.000 0.000 0.247 1044 V C 2.657 178.849 176.094 0.164 0.000 1.051 1044 V CA 1.265 63.646 62.300 0.135 0.000 1.036 1044 V CB -0.741 31.202 31.823 0.201 0.000 0.654 1044 V HN 0.316 nan 8.190 nan 0.000 0.451 1045 V N -0.343 119.699 119.914 0.213 0.000 2.343 1045 V HA -0.317 3.803 4.120 0.000 0.000 0.247 1045 V C 2.479 178.601 176.094 0.046 0.000 1.051 1045 V CA 2.068 64.462 62.300 0.157 0.000 1.036 1045 V CB -0.735 31.060 31.823 -0.048 0.000 0.654 1045 V HN 0.589 nan 8.190 nan 0.000 0.451 1046 Q N -0.231 119.590 119.800 0.035 0.000 2.084 1046 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 1046 Q C 2.349 178.354 176.000 0.008 0.000 0.978 1046 Q CA 1.570 57.381 55.803 0.013 0.000 0.844 1046 Q CB -0.229 28.521 28.738 0.019 0.000 0.898 1046 Q HN 0.600 nan 8.270 nan 0.000 0.426 1047 K N 0.353 120.758 120.400 0.008 0.000 2.097 1047 K HA -0.094 4.227 4.320 0.000 0.000 0.205 1047 K C 2.124 178.696 176.600 -0.046 0.000 1.050 1047 K CA 1.059 57.338 56.287 -0.013 0.000 0.938 1047 K CB -0.150 32.344 32.500 -0.011 0.000 0.718 1047 K HN 0.139 nan 8.250 nan 0.000 0.442 1048 A N 1.414 124.179 122.820 -0.091 0.000 1.902 1048 A HA -0.132 4.188 4.320 0.000 0.000 0.217 1048 A C 2.113 179.664 177.584 -0.055 0.000 1.181 1048 A CA 1.255 53.181 52.037 -0.185 0.000 0.623 1048 A CB -0.597 18.116 19.000 -0.478 0.000 0.818 1048 A HN 0.145 nan 8.150 nan 0.000 0.443 1049 L N -0.743 120.483 121.223 0.004 0.000 2.056 1049 L HA -0.168 4.172 4.340 0.000 0.000 0.207 1049 L C 2.617 179.497 176.870 0.016 0.000 1.078 1049 L CA 1.844 56.703 54.840 0.033 0.000 0.749 1049 L CB -0.408 41.672 42.059 0.035 0.000 0.901 1049 L HN 0.443 nan 8.230 nan 0.000 0.433 1050 K N 0.341 120.744 120.400 0.004 0.000 2.097 1050 K HA -0.153 4.167 4.320 0.000 0.000 0.206 1050 K C 1.979 178.581 176.600 0.004 0.000 1.049 1050 K CA 1.446 57.735 56.287 0.003 0.000 0.933 1050 K CB -0.250 32.250 32.500 -0.000 0.000 0.717 1050 K HN 0.343 nan 8.250 nan 0.000 0.442 1051 G N -0.835 107.963 108.800 -0.003 0.000 2.448 1051 G HA2 0.003 3.963 3.960 0.000 0.000 0.218 1051 G HA3 0.003 3.963 3.960 0.000 0.000 0.218 1051 G C 0.884 175.796 174.900 0.020 0.000 1.135 1051 G CA 0.747 45.849 45.100 0.004 0.000 0.784 1051 G HN 0.542 nan 8.290 nan 0.000 0.543 1052 G N -1.744 107.070 108.800 0.023 0.000 2.507 1052 G HA2 0.297 4.257 3.960 0.000 0.000 0.205 1052 G HA3 0.297 4.257 3.960 0.000 0.000 0.205 1052 G C 0.313 175.242 174.900 0.048 0.000 0.996 1052 G CA 0.086 45.209 45.100 0.038 0.000 0.776 1052 G HN 1.026 nan 8.290 nan 0.000 0.532 1053 A N 0.880 123.728 122.820 0.047 0.000 2.511 1053 A HA 0.569 4.889 4.320 0.000 0.000 0.242 1053 A C 1.583 179.214 177.584 0.079 0.000 1.069 1053 A CA 1.527 53.610 52.037 0.077 0.000 0.763 1053 A CB 0.276 19.356 19.000 0.134 0.000 1.001 1053 A HN 1.304 nan 8.150 nan 0.000 0.498 1054 T N -0.129 114.459 114.554 0.057 0.000 3.060 1054 T HA 0.419 4.769 4.350 0.000 0.000 0.249 1054 T C 0.098 174.778 174.700 -0.034 0.000 1.079 1054 T CA 0.343 62.453 62.100 0.016 0.000 1.013 1054 T CB -0.235 68.626 68.868 -0.011 0.000 0.975 1054 T HN 0.661 nan 8.240 nan 0.000 0.518 1055 L N 0.222 121.437 121.223 -0.013 0.000 2.556 1055 L HA 0.641 4.981 4.340 0.000 0.000 0.257 1055 L C -2.204 174.766 176.870 0.166 0.000 0.955 1055 L CA -1.344 53.425 54.840 -0.118 0.000 0.850 1055 L CB 2.290 43.984 42.059 -0.609 0.000 1.398 1055 L HN 0.299 nan 8.230 nan 0.000 0.412 1056 Y N 2.712 123.055 120.300 0.072 0.000 2.442 1056 Y HA 0.631 5.181 4.550 0.000 0.000 0.344 1056 Y C -1.228 174.741 175.900 0.116 0.000 0.976 1056 Y CA -0.377 57.830 58.100 0.178 0.000 1.040 1056 Y CB 1.713 40.290 38.460 0.195 0.000 1.228 1056 Y HN 0.724 nan 8.280 nan 0.000 0.451 1057 Q N 6.542 125.801 119.800 -0.902 0.000 2.331 1057 Q HA 0.303 4.643 4.340 0.000 0.000 0.267 1057 Q C -1.882 173.401 176.000 -1.196 0.000 1.006 1057 Q CA -0.957 54.361 55.803 -0.808 0.000 0.818 1057 Q CB 1.230 29.709 28.738 -0.432 0.000 1.276 1057 Q HN 0.757 nan 8.270 nan 0.000 0.450 1058 F N 4.803 124.176 119.950 -0.962 0.000 2.438 1058 F HA 0.317 4.844 4.527 0.000 0.000 0.360 1058 F C -0.581 175.038 175.800 -0.301 0.000 1.118 1058 F CA -0.186 57.521 58.000 -0.489 0.000 1.164 1058 F CB 0.418 39.241 39.000 -0.295 0.000 1.131 1058 F HN 0.487 nan 8.300 nan 0.000 0.527 1059 R N 5.401 125.495 120.500 -0.677 0.000 2.412 1059 R HA 0.277 4.617 4.340 0.000 0.000 0.304 1059 R C -1.470 174.517 176.300 -0.522 0.000 1.066 1059 R CA -0.531 55.265 56.100 -0.507 0.000 0.923 1059 R CB 0.791 30.875 30.300 -0.360 0.000 1.156 1059 R HN 0.632 nan 8.270 nan 0.000 0.513 1060 E N 5.065 124.933 120.200 -0.553 0.000 2.346 1060 E HA 0.235 4.585 4.350 0.000 0.000 0.239 1060 E C -1.586 174.924 176.600 -0.151 0.000 0.943 1060 E CA -0.476 55.720 56.400 -0.339 0.000 0.751 1060 E CB 0.598 30.067 29.700 -0.384 0.000 1.241 1060 E HN 0.588 nan 8.360 nan 0.000 0.423 1061 K N 1.750 122.084 120.400 -0.110 0.000 2.556 1061 K HA 0.889 5.210 4.320 0.000 0.000 0.274 1061 K C -0.381 176.189 176.600 -0.049 0.000 0.966 1061 K CA -0.882 55.368 56.287 -0.063 0.000 0.865 1061 K CB 1.716 34.177 32.500 -0.064 0.000 1.444 1061 K HN 0.540 nan 8.250 nan 0.000 0.433 1062 G N -0.429 108.352 108.800 -0.031 0.000 2.440 1062 G HA2 0.109 4.069 3.960 0.000 0.000 0.684 1062 G HA3 0.109 4.069 3.960 0.000 0.000 0.684 1062 G C 0.497 175.388 174.900 -0.016 0.000 1.309 1062 G CA -0.277 44.807 45.100 -0.025 0.000 0.931 1062 G HN 0.890 nan 8.290 nan 0.000 0.612 1063 G N -0.377 108.415 108.800 -0.013 0.000 2.469 1063 G HA2 -0.028 3.932 3.960 0.000 0.000 0.220 1063 G HA3 -0.028 3.932 3.960 0.000 0.000 0.220 1063 G C 1.096 175.991 174.900 -0.007 0.000 1.136 1063 G CA 2.058 47.153 45.100 -0.009 0.000 0.759 1063 G HN 1.296 nan 8.290 nan 0.000 0.562 1064 D N 0.260 120.653 120.400 -0.011 0.000 2.342 1064 D HA 0.482 5.122 4.640 0.000 0.000 0.221 1064 D C 1.073 177.365 176.300 -0.014 0.000 1.101 1064 D CA 0.101 54.093 54.000 -0.012 0.000 0.837 1064 D CB 0.015 40.806 40.800 -0.016 0.000 0.938 1064 D HN 0.356 nan 8.370 nan 0.000 0.508 1065 A N 0.625 123.438 122.820 -0.011 0.000 2.386 1065 A HA 0.420 4.740 4.320 0.000 0.000 0.248 1065 A C 0.313 177.906 177.584 0.016 0.000 1.082 1065 A CA -0.550 51.483 52.037 -0.006 0.000 0.789 1065 A CB 0.219 19.213 19.000 -0.011 0.000 1.025 1065 A HN 0.313 nan 8.150 nan 0.000 0.490 1066 L N 1.256 122.501 121.223 0.038 0.000 2.452 1066 L HA 0.405 4.745 4.340 0.000 0.000 0.267 1066 L C 1.066 177.991 176.870 0.092 0.000 1.188 1066 L CA 0.092 54.973 54.840 0.068 0.000 0.821 1066 L CB 0.730 42.856 42.059 0.112 0.000 1.102 1066 L HN 0.976 nan 8.230 nan 0.000 0.470 1067 T N -1.301 113.303 114.554 0.083 0.000 2.838 1067 T HA 0.716 5.066 4.350 0.000 0.000 0.292 1067 T C 0.359 175.109 174.700 0.084 0.000 1.113 1067 T CA -0.147 62.002 62.100 0.082 0.000 1.008 1067 T CB 1.642 70.542 68.868 0.054 0.000 1.259 1067 T HN 0.989 nan 8.240 nan 0.000 0.520 1068 G N 0.991 109.837 108.800 0.076 0.000 2.614 1068 G HA2 -0.382 3.578 3.960 0.000 0.000 0.303 1068 G HA3 -0.382 3.578 3.960 0.000 0.000 0.303 1068 G C 0.767 175.713 174.900 0.076 0.000 1.270 1068 G CA 1.108 46.248 45.100 0.066 0.000 0.988 1068 G HN 1.228 nan 8.290 nan 0.000 0.551 1069 E N 0.409 120.645 120.200 0.061 0.000 2.085 1069 E HA -0.051 4.300 4.350 0.000 0.000 0.194 1069 E C 2.932 179.581 176.600 0.081 0.000 0.994 1069 E CA 2.007 58.443 56.400 0.060 0.000 0.801 1069 E CB -0.482 29.245 29.700 0.044 0.000 0.743 1069 E HN 0.903 nan 8.360 nan 0.000 0.453 1070 A N 1.474 124.346 122.820 0.086 0.000 1.933 1070 A HA -0.224 4.096 4.320 0.000 0.000 0.218 1070 A C 2.200 179.894 177.584 0.183 0.000 1.175 1070 A CA 1.685 53.787 52.037 0.108 0.000 0.628 1070 A CB -0.607 18.440 19.000 0.079 0.000 0.814 1070 A HN 0.285 nan 8.150 nan 0.000 0.444 1071 R N -0.716 119.900 120.500 0.195 0.000 2.066 1071 R HA -0.122 4.218 4.340 0.000 0.000 0.232 1071 R C 2.000 178.465 176.300 0.275 0.000 1.131 1071 R CA 1.790 58.074 56.100 0.306 0.000 0.955 1071 R CB -0.436 30.019 30.300 0.258 0.000 0.851 1071 R HN 0.429 nan 8.270 nan 0.000 0.432 1072 I N 1.465 122.123 120.570 0.148 0.000 2.226 1072 I HA -0.247 3.923 4.170 0.000 0.000 0.245 1072 I C 1.595 177.725 176.117 0.022 0.000 1.100 1072 I CA 1.680 63.013 61.300 0.054 0.000 1.374 1072 I CB -0.126 37.897 38.000 0.038 0.000 1.057 1072 I HN 0.078 nan 8.210 nan 0.000 0.413 1073 K N -0.113 120.334 120.400 0.078 0.000 2.097 1073 K HA -0.172 4.148 4.320 0.000 0.000 0.206 1073 K C 2.161 178.838 176.600 0.128 0.000 1.049 1073 K CA 1.435 57.766 56.287 0.073 0.000 0.933 1073 K CB -0.986 31.567 32.500 0.087 0.000 0.717 1073 K HN 0.381 nan 8.250 nan 0.000 0.442 1074 F N 1.928 121.911 119.950 0.054 0.000 2.146 1074 F HA -0.097 4.430 4.527 0.000 0.000 0.298 1074 F C 2.113 177.936 175.800 0.038 0.000 1.096 1074 F CA 1.038 59.104 58.000 0.109 0.000 1.275 1074 F CB -0.657 38.484 39.000 0.234 0.000 1.008 1074 F HN -0.003 nan 8.300 nan 0.000 0.480 1075 A N 0.390 123.000 122.820 -0.351 0.000 1.883 1075 A HA -0.228 4.092 4.320 0.000 0.000 0.217 1075 A C 2.156 179.405 177.584 -0.559 0.000 1.186 1075 A CA 1.966 53.456 52.037 -0.912 0.000 0.624 1075 A CB -0.965 17.410 19.000 -1.042 0.000 0.822 1075 A HN 0.571 nan 8.150 nan 0.000 0.444 1076 E N -0.227 119.768 120.200 -0.342 0.000 2.110 1076 E HA -0.191 4.159 4.350 0.000 0.000 0.193 1076 E C 2.047 178.487 176.600 -0.268 0.000 0.988 1076 E CA 1.353 57.575 56.400 -0.296 0.000 0.804 1076 E CB -0.169 29.435 29.700 -0.160 0.000 0.745 1076 E HN 0.600 nan 8.360 nan 0.000 0.458 1077 K N 0.476 120.774 120.400 -0.169 0.000 2.097 1077 K HA -0.044 4.276 4.320 0.000 0.000 0.205 1077 K C 2.176 178.680 176.600 -0.159 0.000 1.050 1077 K CA 0.927 57.155 56.287 -0.098 0.000 0.938 1077 K CB -0.037 32.490 32.500 0.044 0.000 0.718 1077 K HN 0.036 nan 8.250 nan 0.000 0.442 1078 A N 1.331 123.990 122.820 -0.268 0.000 1.930 1078 A HA -0.211 4.110 4.320 0.000 0.000 0.217 1078 A C 2.116 179.530 177.584 -0.283 0.000 1.175 1078 A CA 1.254 53.143 52.037 -0.248 0.000 0.627 1078 A CB -0.416 18.461 19.000 -0.205 0.000 0.815 1078 A HN 0.324 nan 8.150 nan 0.000 0.443 1079 Q N -0.487 118.919 119.800 -0.657 0.000 2.124 1079 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 1079 Q C 2.160 177.925 176.000 -0.391 0.000 0.977 1079 Q CA 1.454 56.678 55.803 -0.965 0.000 0.850 1079 Q CB -0.322 27.600 28.738 -1.360 0.000 0.901 1079 Q HN 0.604 nan 8.270 nan 0.000 0.429 1080 A N 0.687 123.338 122.820 -0.282 0.000 1.933 1080 A HA -0.111 4.209 4.320 0.000 0.000 0.218 1080 A C 2.260 179.787 177.584 -0.096 0.000 1.175 1080 A CA 1.597 53.545 52.037 -0.149 0.000 0.628 1080 A CB -0.896 18.036 19.000 -0.113 0.000 0.814 1080 A HN 0.547 nan 8.150 nan 0.000 0.444 1081 A N -1.024 121.736 122.820 -0.099 0.000 1.933 1081 A HA -0.167 4.153 4.320 0.000 0.000 0.218 1081 A C 2.294 179.858 177.584 -0.034 0.000 1.175 1081 A CA 1.679 53.680 52.037 -0.060 0.000 0.628 1081 A CB -1.235 17.724 19.000 -0.070 0.000 0.814 1081 A HN 0.596 nan 8.150 nan 0.000 0.444 1082 C N -1.201 118.084 119.300 -0.025 0.000 2.446 1082 C HA -0.042 4.418 4.460 0.000 0.000 0.277 1082 C C 2.811 177.830 174.990 0.048 0.000 1.275 1082 C CA 1.158 60.210 59.018 0.057 0.000 1.727 1082 C CB -1.243 26.602 27.740 0.175 0.000 2.010 1082 C HN 0.751 nan 8.230 nan 0.000 0.486 1083 R N 1.060 121.567 120.500 0.012 0.000 2.081 1083 R HA -0.133 4.207 4.340 0.000 0.000 0.235 1083 R C 2.008 178.297 176.300 -0.019 0.000 1.131 1083 R CA 1.572 57.684 56.100 0.021 0.000 0.960 1083 R CB -0.252 30.060 30.300 0.020 0.000 0.856 1083 R HN 0.453 nan 8.270 nan 0.000 0.436 1084 E N 0.256 120.443 120.200 -0.021 0.000 2.150 1084 E HA -0.130 4.220 4.350 0.000 0.000 0.193 1084 E C 1.634 178.215 176.600 -0.032 0.000 0.985 1084 E CA 1.346 57.728 56.400 -0.030 0.000 0.814 1084 E CB -0.084 29.603 29.700 -0.021 0.000 0.752 1084 E HN 0.511 nan 8.360 nan 0.000 0.466 1085 A N -0.096 122.717 122.820 -0.011 0.000 2.218 1085 A HA 0.304 4.624 4.320 0.000 0.000 0.209 1085 A C 1.564 179.151 177.584 0.006 0.000 1.168 1085 A CA 0.888 52.925 52.037 0.001 0.000 0.804 1085 A CB -0.118 18.895 19.000 0.022 0.000 0.834 1085 A HN 0.234 nan 8.150 nan 0.000 0.482 1086 G N -0.934 107.864 108.800 -0.003 0.000 2.225 1086 G HA2 -0.140 3.820 3.960 0.000 0.000 0.264 1086 G HA3 -0.140 3.820 3.960 0.000 0.000 0.264 1086 G C -0.080 174.924 174.900 0.173 0.000 1.060 1086 G CA 0.318 45.423 45.100 0.008 0.000 0.833 1086 G HN 0.879 nan 8.290 nan 0.000 0.498 1087 V N 0.248 120.268 119.914 0.176 0.000 2.680 1087 V HA 0.579 4.699 4.120 0.000 0.000 0.309 1087 V C -1.896 174.257 176.094 0.098 0.000 1.052 1087 V CA -1.923 60.464 62.300 0.146 0.000 0.908 1087 V CB 2.336 34.226 31.823 0.111 0.000 1.001 1087 V HN 0.109 nan 8.190 nan 0.000 0.431 1088 P HA 0.186 nan 4.420 nan 0.000 0.271 1088 P C -1.127 176.241 177.300 0.113 0.000 1.218 1088 P CA -0.064 62.956 63.100 -0.133 0.000 0.780 1088 P CB 0.322 31.794 31.700 -0.380 0.000 0.901 1089 F N 4.162 124.126 119.950 0.023 0.000 2.388 1089 F HA 0.441 4.968 4.527 0.000 0.000 0.358 1089 F C -0.931 174.906 175.800 0.062 0.000 1.122 1089 F CA -0.763 57.298 58.000 0.102 0.000 1.056 1089 F CB 0.389 39.447 39.000 0.096 0.000 1.155 1089 F HN 0.065 nan 8.300 nan 0.000 0.461 1090 I N 7.131 127.468 120.570 -0.389 0.000 2.412 1090 I HA 0.370 4.540 4.170 0.000 0.000 0.296 1090 I C -0.506 175.307 176.117 -0.506 0.000 0.987 1090 I CA -0.977 60.144 61.300 -0.298 0.000 1.180 1090 I CB 1.457 39.424 38.000 -0.056 0.000 1.340 1090 I HN 0.235 nan 8.210 nan 0.000 0.455 1091 V N 5.491 125.238 119.914 -0.278 0.000 2.427 1091 V HA 0.301 4.421 4.120 0.000 0.000 0.286 1091 V C 0.163 176.237 176.094 -0.033 0.000 1.034 1091 V CA -0.758 61.450 62.300 -0.153 0.000 0.893 1091 V CB 1.864 33.673 31.823 -0.023 0.000 0.982 1091 V HN 0.758 nan 8.190 nan 0.000 0.452 1092 N N 3.499 122.183 118.700 -0.026 0.000 2.479 1092 N HA 0.267 5.007 4.740 0.000 0.000 0.285 1092 N C 0.443 175.963 175.510 0.016 0.000 1.075 1092 N CA 0.220 53.270 53.050 -0.001 0.000 0.967 1092 N CB 0.974 39.414 38.487 -0.079 0.000 1.137 1092 N HN 0.714 nan 8.380 nan 0.000 0.472 1093 D N -0.338 120.073 120.400 0.019 0.000 3.958 1093 D HA -0.270 4.370 4.640 0.000 0.000 0.210 1093 D C -0.609 175.698 176.300 0.012 0.000 1.329 1093 D CA 1.596 55.599 54.000 0.005 0.000 2.355 1093 D CB -1.057 39.744 40.800 0.001 0.000 1.233 1093 D HN 0.687 nan 8.370 nan 0.000 0.407 1094 D N 1.246 121.667 120.400 0.036 0.000 2.398 1094 D HA 0.170 4.810 4.640 0.000 0.000 0.250 1094 D C 1.499 177.823 176.300 0.039 0.000 1.287 1094 D CA 0.059 54.087 54.000 0.046 0.000 0.992 1094 D CB 0.702 41.550 40.800 0.081 0.000 1.071 1094 D HN 0.041 nan 8.370 nan 0.000 0.514 1095 V N 3.924 123.850 119.914 0.021 0.000 2.343 1095 V HA -0.261 3.859 4.120 0.000 0.000 0.247 1095 V C 2.088 178.197 176.094 0.025 0.000 1.051 1095 V CA 1.532 63.841 62.300 0.016 0.000 1.036 1095 V CB -0.372 31.452 31.823 0.003 0.000 0.654 1095 V HN 0.409 nan 8.190 nan 0.000 0.451 1096 E N 0.297 120.513 120.200 0.027 0.000 2.077 1096 E HA -0.213 4.137 4.350 0.000 0.000 0.193 1096 E C 1.942 178.565 176.600 0.038 0.000 0.989 1096 E CA 1.150 57.567 56.400 0.028 0.000 0.800 1096 E CB -0.539 29.177 29.700 0.026 0.000 0.746 1096 E HN 0.456 nan 8.360 nan 0.000 0.452 1097 L N 0.485 121.739 121.223 0.052 0.000 2.046 1097 L HA -0.079 4.261 4.340 0.000 0.000 0.208 1097 L C 2.070 178.983 176.870 0.071 0.000 1.077 1097 L CA 2.024 56.902 54.840 0.064 0.000 0.747 1097 L CB -0.859 41.255 42.059 0.093 0.000 0.896 1097 L HN 0.122 nan 8.230 nan 0.000 0.432 1098 A N -0.537 122.326 122.820 0.071 0.000 1.908 1098 A HA -0.197 4.123 4.320 0.000 0.000 0.218 1098 A C 2.267 179.892 177.584 0.069 0.000 1.181 1098 A CA 2.178 54.262 52.037 0.078 0.000 0.627 1098 A CB -0.899 18.132 19.000 0.052 0.000 0.818 1098 A HN 0.516 nan 8.150 nan 0.000 0.445 1099 L N -0.506 120.745 121.223 0.047 0.000 2.072 1099 L HA -0.147 4.193 4.340 0.000 0.000 0.205 1099 L C 2.296 179.186 176.870 0.032 0.000 1.079 1099 L CA 1.033 55.894 54.840 0.036 0.000 0.752 1099 L CB -0.604 41.470 42.059 0.025 0.000 0.906 1099 L HN 0.380 nan 8.230 nan 0.000 0.436 1100 N N 0.353 119.071 118.700 0.031 0.000 2.166 1100 N HA -0.120 4.620 4.740 0.000 0.000 0.186 1100 N C 1.830 177.350 175.510 0.015 0.000 1.019 1100 N CA 1.272 54.334 53.050 0.021 0.000 0.856 1100 N CB -0.143 38.356 38.487 0.020 0.000 0.993 1100 N HN 0.337 nan 8.380 nan 0.000 0.426 1101 L N 0.628 121.868 121.223 0.027 0.000 2.492 1101 L HA 0.111 4.452 4.340 0.000 0.000 0.223 1101 L C 0.150 177.033 176.870 0.021 0.000 1.132 1101 L CA 0.186 55.031 54.840 0.009 0.000 0.850 1101 L CB -0.145 41.932 42.059 0.029 0.000 0.966 1101 L HN 0.071 nan 8.230 nan 0.000 0.454 1102 K N 0.065 120.493 120.400 0.046 0.000 3.162 1102 K HA -0.156 4.164 4.320 0.000 0.000 0.268 1102 K C 0.268 176.926 176.600 0.098 0.000 1.062 1102 K CA 0.255 56.573 56.287 0.053 0.000 0.769 1102 K CB -1.575 30.941 32.500 0.026 0.000 1.274 1102 K HN 0.355 nan 8.250 nan 0.000 0.478 1103 A N 0.585 123.499 122.820 0.157 0.000 2.386 1103 A HA 0.106 4.427 4.320 0.000 0.000 0.246 1103 A C 1.069 178.757 177.584 0.173 0.000 1.089 1103 A CA 0.008 52.211 52.037 0.275 0.000 0.790 1103 A CB 0.261 19.427 19.000 0.276 0.000 1.042 1103 A HN 0.328 nan 8.150 nan 0.000 0.497 1104 D N -0.188 120.321 120.400 0.181 0.000 2.348 1104 D HA 0.259 4.899 4.640 0.000 0.000 0.211 1104 D C 0.769 177.105 176.300 0.060 0.000 0.998 1104 D CA 1.513 55.574 54.000 0.103 0.000 0.873 1104 D CB 0.414 41.259 40.800 0.074 0.000 0.925 1104 D HN 0.736 nan 8.370 nan 0.000 0.524 1105 G N 0.242 109.075 108.800 0.055 0.000 2.495 1105 G HA2 0.488 4.448 3.960 0.000 0.000 0.294 1105 G HA3 0.488 4.448 3.960 0.000 0.000 0.294 1105 G C -1.963 172.955 174.900 0.030 0.000 1.397 1105 G CA -0.711 44.416 45.100 0.044 0.000 0.790 1105 G HN 0.077 nan 8.290 nan 0.000 0.486 1106 I N -0.512 120.080 120.570 0.037 0.000 2.722 1106 I HA 0.702 4.872 4.170 0.000 0.000 0.295 1106 I C -1.570 174.569 176.117 0.038 0.000 1.161 1106 I CA -1.049 60.265 61.300 0.024 0.000 1.032 1106 I CB 2.433 40.431 38.000 -0.004 0.000 1.244 1106 I HN 0.751 nan 8.210 nan 0.000 0.421 1107 H N 7.021 126.077 119.070 -0.023 0.000 2.489 1107 H HA 0.728 5.284 4.556 0.000 0.000 0.343 1107 H C -1.173 174.118 175.328 -0.061 0.000 1.086 1107 H CA -0.492 55.535 56.048 -0.036 0.000 1.198 1107 H CB 1.471 31.252 29.762 0.032 0.000 1.490 1107 H HN 0.537 nan 8.280 nan 0.000 0.504 1108 I N 1.825 122.045 120.570 -0.585 0.000 2.828 1108 I HA 0.822 4.992 4.170 0.000 0.000 0.302 1108 I C -0.238 175.679 176.117 -0.334 0.000 1.101 1108 I CA -1.159 59.956 61.300 -0.308 0.000 1.031 1108 I CB 2.389 40.267 38.000 -0.202 0.000 1.231 1108 I HN 0.676 nan 8.210 nan 0.000 0.427 1109 G N 1.856 110.574 108.800 -0.136 0.000 2.705 1109 G HA2 0.305 4.266 3.960 0.000 0.000 0.299 1109 G HA3 0.305 4.266 3.960 0.000 0.000 0.299 1109 G C 0.034 174.891 174.900 -0.071 0.000 1.315 1109 G CA -0.397 44.656 45.100 -0.077 0.000 1.045 1109 G HN 0.649 nan 8.290 nan 0.000 0.517 1110 Q N -0.705 119.067 119.800 -0.047 0.000 2.364 1110 Q HA -0.050 4.290 4.340 0.000 0.000 0.207 1110 Q C 1.249 177.226 176.000 -0.039 0.000 0.970 1110 Q CA 1.042 56.819 55.803 -0.042 0.000 0.888 1110 Q CB 0.227 28.947 28.738 -0.030 0.000 0.951 1110 Q HN 0.606 nan 8.270 nan 0.000 0.469 1111 E N 0.163 120.341 120.200 -0.037 0.000 2.501 1111 E HA 0.082 4.432 4.350 0.000 0.000 0.201 1111 E C -0.239 176.341 176.600 -0.032 0.000 1.016 1111 E CA -0.015 56.366 56.400 -0.032 0.000 0.920 1111 E CB 0.442 30.125 29.700 -0.029 0.000 1.023 1111 E HN 0.205 nan 8.360 nan 0.000 0.474 1112 D N 0.141 120.517 120.400 -0.040 0.000 2.539 1112 D HA 0.403 5.043 4.640 0.000 0.000 0.280 1112 D C 0.247 176.522 176.300 -0.041 0.000 1.208 1112 D CA -0.633 53.343 54.000 -0.039 0.000 1.088 1112 D CB 0.399 41.170 40.800 -0.048 0.000 1.149 1112 D HN 0.050 nan 8.370 nan 0.000 0.596 1113 A N 0.635 123.431 122.820 -0.040 0.000 2.531 1113 A HA 0.001 4.321 4.320 0.000 0.000 0.236 1113 A C 0.680 178.235 177.584 -0.048 0.000 1.062 1113 A CA -0.085 51.930 52.037 -0.038 0.000 0.760 1113 A CB -0.227 18.753 19.000 -0.033 0.000 0.995 1113 A HN 0.496 nan 8.150 nan 0.000 0.501 1114 N N 1.675 120.350 118.700 -0.041 0.000 2.454 1114 N HA 0.093 4.833 4.740 0.000 0.000 0.260 1114 N C 1.267 176.746 175.510 -0.053 0.000 1.218 1114 N CA 0.548 53.571 53.050 -0.044 0.000 0.904 1114 N CB 0.922 39.389 38.487 -0.034 0.000 1.065 1114 N HN 0.641 nan 8.380 nan 0.000 0.462 1115 A N 5.297 128.078 122.820 -0.064 0.000 1.940 1115 A HA -0.186 4.134 4.320 0.000 0.000 0.219 1115 A C 2.068 179.618 177.584 -0.057 0.000 1.176 1115 A CA 1.437 53.429 52.037 -0.075 0.000 0.631 1115 A CB -0.243 18.704 19.000 -0.089 0.000 0.814 1115 A HN 0.858 nan 8.150 nan 0.000 0.446 1116 K N -0.520 119.853 120.400 -0.044 0.000 2.097 1116 K HA -0.149 4.171 4.320 0.000 0.000 0.206 1116 K C 1.956 178.538 176.600 -0.030 0.000 1.049 1116 K CA 1.599 57.865 56.287 -0.034 0.000 0.933 1116 K CB -0.164 32.320 32.500 -0.028 0.000 0.717 1116 K HN 0.642 nan 8.250 nan 0.000 0.442 1117 E N 0.356 120.538 120.200 -0.030 0.000 2.072 1117 E HA -0.132 4.218 4.350 0.000 0.000 0.191 1117 E C 2.014 178.599 176.600 -0.026 0.000 0.985 1117 E CA 0.974 57.360 56.400 -0.025 0.000 0.801 1117 E CB 0.094 29.780 29.700 -0.023 0.000 0.750 1117 E HN 0.017 nan 8.360 nan 0.000 0.452 1118 V N 1.127 121.020 119.914 -0.035 0.000 2.358 1118 V HA -0.233 3.887 4.120 0.000 0.000 0.246 1118 V C 2.332 178.406 176.094 -0.033 0.000 1.047 1118 V CA 1.751 64.029 62.300 -0.036 0.000 1.035 1118 V CB -0.419 31.372 31.823 -0.054 0.000 0.658 1118 V HN 0.118 nan 8.190 nan 0.000 0.452 1119 R N 1.230 121.708 120.500 -0.038 0.000 2.096 1119 R HA -0.175 4.165 4.340 0.000 0.000 0.240 1119 R C 2.125 178.413 176.300 -0.020 0.000 1.139 1119 R CA 2.133 58.214 56.100 -0.032 0.000 0.952 1119 R CB -0.902 29.378 30.300 -0.034 0.000 0.854 1119 R HN 0.460 nan 8.270 nan 0.000 0.436 1120 A N -0.234 122.576 122.820 -0.018 0.000 1.929 1120 A HA 0.080 4.400 4.320 0.000 0.000 0.216 1120 A C 2.306 179.886 177.584 -0.008 0.000 1.176 1120 A CA 1.452 53.482 52.037 -0.012 0.000 0.628 1120 A CB -0.828 18.165 19.000 -0.011 0.000 0.816 1120 A HN 0.485 nan 8.150 nan 0.000 0.444 1121 A N 0.387 123.201 122.820 -0.010 0.000 2.014 1121 A HA 0.043 4.363 4.320 0.000 0.000 0.218 1121 A C 1.909 179.492 177.584 -0.001 0.000 1.163 1121 A CA 1.296 53.330 52.037 -0.005 0.000 0.652 1121 A CB -0.625 18.371 19.000 -0.007 0.000 0.808 1121 A HN 0.970 nan 8.150 nan 0.000 0.449 1122 I N -4.530 116.038 120.570 -0.003 0.000 3.875 1122 I HA 0.461 4.631 4.170 0.000 0.000 0.329 1122 I C 1.133 177.254 176.117 0.006 0.000 1.295 1122 I CA 0.340 61.642 61.300 0.003 0.000 1.129 1122 I CB -0.518 37.483 38.000 0.001 0.000 1.008 1122 I HN 0.361 nan 8.210 nan 0.000 0.413 1123 G N 2.784 111.586 108.800 0.003 0.000 2.561 1123 G HA2 -0.328 3.632 3.960 0.000 0.000 0.289 1123 G HA3 -0.328 3.632 3.960 0.000 0.000 0.289 1123 G C 0.183 175.086 174.900 0.006 0.000 1.169 1123 G CA 0.656 45.760 45.100 0.006 0.000 0.980 1123 G HN 0.485 nan 8.290 nan 0.000 0.550 1124 D N 1.501 121.908 120.400 0.012 0.000 2.427 1124 D HA 0.281 4.921 4.640 0.000 0.000 0.224 1124 D C 1.406 177.719 176.300 0.023 0.000 1.157 1124 D CA 0.020 54.029 54.000 0.016 0.000 0.828 1124 D CB 0.001 40.812 40.800 0.018 0.000 0.974 1124 D HN 0.375 nan 8.370 nan 0.000 0.498 1125 M N 0.285 119.899 119.600 0.023 0.000 2.207 1125 M HA 0.130 4.610 4.480 0.000 0.000 0.311 1125 M C 0.778 177.095 176.300 0.028 0.000 1.127 1125 M CA 0.067 55.385 55.300 0.031 0.000 1.181 1125 M CB 1.088 33.707 32.600 0.031 0.000 1.409 1125 M HN -0.202 nan 8.290 nan 0.000 0.461 1126 I N 2.006 122.600 120.570 0.040 0.000 2.618 1126 I HA 0.035 4.205 4.170 0.000 0.000 0.284 1126 I C -0.540 175.601 176.117 0.039 0.000 1.146 1126 I CA -0.138 61.197 61.300 0.058 0.000 1.425 1126 I CB 0.382 38.433 38.000 0.085 0.000 1.383 1126 I HN 0.367 nan 8.210 nan 0.000 0.562 1127 L N 7.109 128.327 121.223 -0.008 0.000 2.349 1127 L HA 0.721 5.061 4.340 0.000 0.000 0.278 1127 L C -0.145 176.517 176.870 -0.346 0.000 0.996 1127 L CA 0.078 54.848 54.840 -0.117 0.000 0.825 1127 L CB 1.444 43.435 42.059 -0.112 0.000 1.243 1127 L HN 0.540 nan 8.230 nan 0.000 0.412 1128 G N 4.139 112.622 108.800 -0.527 0.000 2.416 1128 G HA2 0.649 4.609 3.960 0.000 0.000 0.329 1128 G HA3 0.649 4.609 3.960 0.000 0.000 0.329 1128 G C -1.665 172.729 174.900 -0.843 0.000 1.173 1128 G CA -0.520 43.858 45.100 -1.202 0.000 0.929 1128 G HN 0.499 nan 8.290 nan 0.000 0.475 1129 V N 1.044 120.558 119.914 -0.666 0.000 2.638 1129 V HA 0.669 4.789 4.120 0.000 0.000 0.306 1129 V C 0.409 176.372 176.094 -0.218 0.000 1.052 1129 V CA -0.967 61.053 62.300 -0.468 0.000 0.885 1129 V CB 1.551 33.212 31.823 -0.270 0.000 0.999 1129 V HN 1.125 nan 8.190 nan 0.000 0.424 1130 A N 3.711 126.443 122.820 -0.148 0.000 2.362 1130 A HA 0.858 5.178 4.320 0.000 0.000 0.276 1130 A C 0.262 177.862 177.584 0.026 0.000 1.153 1130 A CA 0.275 52.360 52.037 0.080 0.000 0.813 1130 A CB 0.488 19.586 19.000 0.164 0.000 1.081 1130 A HN 1.477 nan 8.150 nan 0.000 0.507 1131 A N 1.487 124.338 122.820 0.052 0.000 2.454 1131 A HA 0.696 5.016 4.320 0.000 0.000 0.302 1131 A C 0.027 177.665 177.584 0.090 0.000 1.079 1131 A CA -0.328 51.738 52.037 0.049 0.000 0.731 1131 A CB 0.992 20.002 19.000 0.017 0.000 1.299 1131 A HN 1.067 nan 8.150 nan 0.000 0.413 1132 H N 0.804 119.867 119.070 -0.012 0.000 3.535 1132 H HA 0.204 4.760 4.556 0.000 0.000 0.260 1132 H C -0.095 175.224 175.328 -0.015 0.000 1.173 1132 H CA 1.343 57.383 56.048 -0.014 0.000 1.168 1132 H CB 0.820 30.573 29.762 -0.015 0.000 1.568 1132 H HN 0.846 nan 8.280 nan 0.000 0.602 1133 T N -2.710 111.879 114.554 0.058 0.000 2.883 1133 T HA 0.255 4.605 4.350 0.000 0.000 0.296 1133 T C 1.093 175.792 174.700 -0.001 0.000 1.117 1133 T CA -0.681 61.434 62.100 0.025 0.000 1.006 1133 T CB 2.110 71.020 68.868 0.070 0.000 1.191 1133 T HN -0.019 nan 8.240 nan 0.000 0.508 1134 M N 1.708 121.302 119.600 -0.009 0.000 2.108 1134 M HA 0.003 4.484 4.480 0.000 0.000 0.261 1134 M C 2.431 178.729 176.300 -0.004 0.000 1.066 1134 M CA 2.308 57.602 55.300 -0.010 0.000 1.107 1134 M CB -1.102 31.492 32.600 -0.010 0.000 1.356 1134 M HN 0.820 nan 8.290 nan 0.000 0.406 1135 S N -0.353 115.348 115.700 0.002 0.000 2.370 1135 S HA -0.194 4.276 4.470 0.000 0.000 0.226 1135 S C 1.818 176.418 174.600 -0.002 0.000 1.033 1135 S CA 1.871 60.071 58.200 0.001 0.000 1.011 1135 S CB -0.379 62.823 63.200 0.003 0.000 0.852 1135 S HN 0.691 nan 8.310 nan 0.000 0.457 1136 E N -0.084 120.119 120.200 0.004 0.000 2.106 1136 E HA -0.073 4.278 4.350 0.000 0.000 0.192 1136 E C 2.129 178.724 176.600 -0.009 0.000 0.984 1136 E CA 1.242 57.642 56.400 -0.000 0.000 0.806 1136 E CB -0.130 29.579 29.700 0.015 0.000 0.750 1136 E HN 0.390 nan 8.360 nan 0.000 0.458 1137 V N 1.554 121.464 119.914 -0.006 0.000 2.307 1137 V HA -0.263 3.857 4.120 0.000 0.000 0.245 1137 V C 2.065 178.153 176.094 -0.011 0.000 1.045 1137 V CA 1.765 64.060 62.300 -0.008 0.000 1.024 1137 V CB -0.331 31.488 31.823 -0.006 0.000 0.651 1137 V HN 0.182 nan 8.190 nan 0.000 0.449 1138 K N -0.317 120.078 120.400 -0.009 0.000 2.097 1138 K HA -0.237 4.083 4.320 0.000 0.000 0.205 1138 K C 2.266 178.857 176.600 -0.014 0.000 1.050 1138 K CA 1.521 57.803 56.287 -0.010 0.000 0.938 1138 K CB -0.175 32.321 32.500 -0.007 0.000 0.718 1138 K HN 0.323 nan 8.250 nan 0.000 0.442 1139 Q N 0.958 120.748 119.800 -0.017 0.000 2.119 1139 Q HA -0.062 4.278 4.340 0.000 0.000 0.201 1139 Q C 1.850 177.831 176.000 -0.031 0.000 0.972 1139 Q CA 1.726 57.516 55.803 -0.022 0.000 0.847 1139 Q CB -0.207 28.518 28.738 -0.021 0.000 0.903 1139 Q HN 0.294 nan 8.270 nan 0.000 0.433 1140 A N 0.346 123.144 122.820 -0.037 0.000 1.902 1140 A HA -0.234 4.086 4.320 0.000 0.000 0.217 1140 A C 2.045 179.600 177.584 -0.049 0.000 1.181 1140 A CA 1.716 53.719 52.037 -0.056 0.000 0.623 1140 A CB -0.755 18.205 19.000 -0.067 0.000 0.818 1140 A HN 0.598 nan 8.150 nan 0.000 0.443 1141 E N -0.407 119.774 120.200 -0.032 0.000 2.077 1141 E HA -0.250 4.100 4.350 0.000 0.000 0.193 1141 E C 2.036 178.623 176.600 -0.021 0.000 0.989 1141 E CA 1.365 57.752 56.400 -0.022 0.000 0.800 1141 E CB -0.163 29.531 29.700 -0.010 0.000 0.746 1141 E HN 0.756 nan 8.360 nan 0.000 0.452 1142 E N 0.014 120.202 120.200 -0.020 0.000 2.150 1142 E HA -0.197 4.153 4.350 0.000 0.000 0.193 1142 E C 1.200 177.786 176.600 -0.023 0.000 0.985 1142 E CA 1.361 57.750 56.400 -0.018 0.000 0.814 1142 E CB 0.086 29.777 29.700 -0.016 0.000 0.752 1142 E HN 0.250 nan 8.360 nan 0.000 0.466 1143 D N -0.941 119.440 120.400 -0.031 0.000 2.348 1143 D HA -0.002 4.638 4.640 0.000 0.000 0.216 1143 D C 1.091 177.367 176.300 -0.039 0.000 0.970 1143 D CA 1.166 55.145 54.000 -0.036 0.000 0.889 1143 D CB 0.553 41.325 40.800 -0.047 0.000 0.912 1143 D HN 0.413 nan 8.370 nan 0.000 0.524 1144 G N -0.143 108.634 108.800 -0.038 0.000 2.143 1144 G HA2 -0.098 3.862 3.960 0.000 0.000 0.175 1144 G HA3 -0.098 3.862 3.960 0.000 0.000 0.175 1144 G C 0.414 175.284 174.900 -0.050 0.000 1.004 1144 G CA -0.011 45.068 45.100 -0.036 0.000 0.671 1144 G HN 0.552 nan 8.290 nan 0.000 0.512 1145 A N 0.068 122.846 122.820 -0.070 0.000 2.462 1145 A HA 0.551 4.871 4.320 0.000 0.000 0.243 1145 A C 1.120 178.664 177.584 -0.067 0.000 1.076 1145 A CA 0.775 52.746 52.037 -0.110 0.000 0.773 1145 A CB 0.354 19.265 19.000 -0.149 0.000 1.010 1145 A HN 0.187 nan 8.150 nan 0.000 0.493 1146 D N -0.644 119.717 120.400 -0.064 0.000 2.327 1146 D HA 0.144 4.784 4.640 0.000 0.000 0.205 1146 D C -0.200 176.179 176.300 0.131 0.000 0.989 1146 D CA 1.546 55.568 54.000 0.038 0.000 0.873 1146 D CB 0.162 41.011 40.800 0.080 0.000 0.955 1146 D HN 0.683 nan 8.370 nan 0.000 0.515 1147 Y N -1.089 119.221 120.300 0.018 0.000 2.656 1147 Y HA 0.468 5.019 4.550 0.000 0.000 0.334 1147 Y C -1.379 174.553 175.900 0.053 0.000 1.179 1147 Y CA -1.680 56.443 58.100 0.037 0.000 1.050 1147 Y CB 0.903 39.393 38.460 0.050 0.000 1.308 1147 Y HN -0.243 nan 8.280 nan 0.000 0.456 1148 V N -0.212 119.840 119.914 0.230 0.000 2.735 1148 V HA 1.016 5.136 4.120 0.000 0.000 0.310 1148 V C -0.070 176.211 176.094 0.312 0.000 1.061 1148 V CA -0.426 61.956 62.300 0.136 0.000 0.913 1148 V CB 1.434 33.292 31.823 0.058 0.000 1.005 1148 V HN 1.473 nan 8.190 nan 0.000 0.428 1149 G N 4.254 113.229 108.800 0.292 0.000 2.347 1149 G HA2 0.641 4.601 3.960 0.000 0.000 0.314 1149 G HA3 0.641 4.601 3.960 0.000 0.000 0.314 1149 G C -0.814 174.158 174.900 0.120 0.000 1.126 1149 G CA -0.690 44.559 45.100 0.249 0.000 0.929 1149 G HN 0.801 nan 8.290 nan 0.000 0.441 1150 L N 2.422 123.682 121.223 0.062 0.000 2.307 1150 L HA 0.889 5.229 4.340 0.000 0.000 0.284 1150 L C 0.698 177.552 176.870 -0.026 0.000 1.023 1150 L CA -0.531 54.314 54.840 0.008 0.000 0.810 1150 L CB 1.852 43.899 42.059 -0.020 0.000 1.231 1150 L HN 0.771 nan 8.230 nan 0.000 0.423 1151 G N 3.013 111.798 108.800 -0.025 0.000 2.325 1151 G HA2 0.297 4.257 3.960 0.000 0.000 0.295 1151 G HA3 0.297 4.257 3.960 0.000 0.000 0.295 1151 G C -3.323 171.619 174.900 0.071 0.000 1.274 1151 G CA -0.719 44.363 45.100 -0.030 0.000 0.857 1151 G HN 0.259 nan 8.290 nan 0.000 0.499 1152 P HA 0.344 nan 4.420 nan 0.000 0.276 1152 P C 0.982 178.237 177.300 -0.076 0.000 1.235 1152 P CA -0.482 62.618 63.100 0.001 0.000 0.772 1152 P CB 0.884 32.602 31.700 0.030 0.000 0.871 1153 I N 1.966 122.432 120.570 -0.173 0.000 2.233 1153 I HA -0.098 4.072 4.170 0.000 0.000 0.243 1153 I C 0.755 176.571 176.117 -0.500 0.000 1.093 1153 I CA 1.551 62.597 61.300 -0.423 0.000 1.380 1153 I CB -0.892 36.716 38.000 -0.653 0.000 1.067 1153 I HN 0.350 nan 8.210 nan 0.000 0.413 1154 Y N -0.420 119.886 120.300 0.010 0.000 2.633 1154 Y HA 0.447 4.997 4.550 0.000 0.000 0.339 1154 Y C -2.230 173.678 175.900 0.013 0.000 1.045 1154 Y CA -2.738 55.369 58.100 0.012 0.000 1.098 1154 Y CB 0.373 38.841 38.460 0.013 0.000 1.296 1154 Y HN -0.194 nan 8.280 nan 0.000 0.494 1155 P HA 0.053 nan 4.420 nan 0.000 0.266 1155 P C -0.571 176.782 177.300 0.089 0.000 1.195 1155 P CA 0.236 63.397 63.100 0.102 0.000 0.768 1155 P CB 0.713 32.460 31.700 0.077 0.000 0.838 1156 T N 1.027 115.615 114.554 0.058 0.000 2.923 1156 T HA 0.359 4.709 4.350 0.000 0.000 0.311 1156 T C -0.141 174.574 174.700 0.025 0.000 1.183 1156 T CA -0.430 61.696 62.100 0.043 0.000 1.020 1156 T CB 1.035 69.926 68.868 0.037 0.000 1.165 1156 T HN 0.129 nan 8.240 nan 0.000 0.482 1157 E N 1.308 121.519 120.200 0.019 0.000 2.562 1157 E HA 0.228 4.578 4.350 0.000 0.000 0.214 1157 E C 1.582 178.184 176.600 0.003 0.000 0.979 1157 E CA 0.117 56.523 56.400 0.010 0.000 1.002 1157 E CB 0.565 30.272 29.700 0.011 0.000 1.048 1157 E HN 0.669 nan 8.360 nan 0.000 0.488 1158 T N 0.450 115.006 114.554 0.003 0.000 2.812 1158 T HA -0.058 4.292 4.350 0.000 0.000 0.264 1158 T C 0.874 175.561 174.700 -0.022 0.000 1.042 1158 T CA 0.987 63.082 62.100 -0.008 0.000 1.140 1158 T CB 0.126 68.988 68.868 -0.009 0.000 0.870 1158 T HN -0.073 nan 8.240 nan 0.000 0.445 1159 K N 1.639 122.026 120.400 -0.022 0.000 2.358 1159 K HA 0.211 4.531 4.320 0.000 0.000 0.260 1159 K C 0.973 177.562 176.600 -0.018 0.000 0.956 1159 K CA -0.724 55.545 56.287 -0.029 0.000 0.834 1159 K CB 0.860 33.337 32.500 -0.038 0.000 1.102 1159 K HN -0.127 nan 8.250 nan 0.000 0.431 1160 K N 2.560 122.949 120.400 -0.019 0.000 2.284 1160 K HA -0.033 4.287 4.320 0.000 0.000 0.198 1160 K C 0.015 176.604 176.600 -0.018 0.000 1.048 1160 K CA 0.706 56.984 56.287 -0.014 0.000 0.987 1160 K CB 0.018 32.511 32.500 -0.013 0.000 0.800 1160 K HN 0.645 nan 8.250 nan 0.000 0.486 1161 D N 2.778 123.164 120.400 -0.023 0.000 3.134 1161 D HA 0.013 4.654 4.640 0.000 0.000 0.248 1161 D C -0.215 176.066 176.300 -0.033 0.000 1.273 1161 D CA -0.314 53.669 54.000 -0.027 0.000 0.904 1161 D CB -0.293 40.490 40.800 -0.028 0.000 1.089 1161 D HN 0.224 nan 8.370 nan 0.000 0.478 1162 T N -2.717 111.819 114.554 -0.030 0.000 2.934 1162 T HA 0.522 4.872 4.350 0.000 0.000 0.283 1162 T C 0.435 175.101 174.700 -0.055 0.000 1.005 1162 T CA -1.004 61.077 62.100 -0.032 0.000 1.041 1162 T CB 2.173 71.035 68.868 -0.011 0.000 1.042 1162 T HN 0.055 nan 8.240 nan 0.000 0.505 1163 R N 0.120 120.562 120.500 -0.096 0.000 2.541 1163 R HA 0.640 4.980 4.340 0.000 0.000 0.263 1163 R C 0.609 176.866 176.300 -0.072 0.000 1.112 1163 R CA -0.620 55.365 56.100 -0.191 0.000 1.170 1163 R CB 0.426 30.407 30.300 -0.531 0.000 1.167 1163 R HN 0.947 nan 8.270 nan 0.000 0.582 1164 A N 1.008 123.799 122.820 -0.048 0.000 2.587 1164 A HA 0.026 4.346 4.320 0.000 0.000 0.235 1164 A C 0.096 177.784 177.584 0.174 0.000 1.044 1164 A CA -0.101 51.981 52.037 0.076 0.000 0.754 1164 A CB 0.003 19.051 19.000 0.080 0.000 0.968 1164 A HN 0.429 nan 8.150 nan 0.000 0.509 1165 V N 3.223 123.192 119.914 0.090 0.000 2.673 1165 V HA 0.023 4.143 4.120 0.000 0.000 0.303 1165 V C 1.367 177.481 176.094 0.034 0.000 1.046 1165 V CA 1.391 63.726 62.300 0.058 0.000 1.126 1165 V CB 0.668 32.518 31.823 0.044 0.000 0.934 1165 V HN 1.085 nan 8.190 nan 0.000 0.487 1166 Q N 3.648 123.429 119.800 -0.033 0.000 2.164 1166 Q HA 0.421 4.761 4.340 0.000 0.000 0.226 1166 Q C 0.891 176.822 176.000 -0.115 0.000 0.813 1166 Q CA 0.212 55.963 55.803 -0.087 0.000 0.978 1166 Q CB 0.858 29.478 28.738 -0.197 0.000 1.149 1166 Q HN 0.972 nan 8.270 nan 0.000 0.489 1167 G N 1.869 110.580 108.800 -0.149 0.000 2.574 1167 G HA2 -0.386 3.574 3.960 0.000 0.000 0.282 1167 G HA3 -0.386 3.574 3.960 0.000 0.000 0.282 1167 G C 0.580 175.350 174.900 -0.216 0.000 1.257 1167 G CA 0.851 45.830 45.100 -0.201 0.000 0.956 1167 G HN 0.763 nan 8.290 nan 0.000 0.560 1168 V N -2.219 117.605 119.914 -0.150 0.000 3.514 1168 V HA 0.537 4.657 4.120 0.000 0.000 0.301 1168 V C 2.188 178.233 176.094 -0.082 0.000 1.346 1168 V CA 1.684 63.914 62.300 -0.117 0.000 1.156 1168 V CB 0.046 31.823 31.823 -0.077 0.000 1.029 1168 V HN 1.191 nan 8.190 nan 0.000 0.428 1169 S N 1.063 116.713 115.700 -0.083 0.000 2.359 1169 S HA -0.183 4.287 4.470 0.000 0.000 0.224 1169 S C 1.776 176.334 174.600 -0.070 0.000 1.035 1169 S CA 2.438 60.598 58.200 -0.065 0.000 1.018 1169 S CB -0.302 62.860 63.200 -0.064 0.000 0.876 1169 S HN 0.666 nan 8.310 nan 0.000 0.448 1170 L N 1.498 122.662 121.223 -0.098 0.000 2.109 1170 L HA 0.160 4.500 4.340 0.000 0.000 0.207 1170 L C 1.976 178.809 176.870 -0.061 0.000 1.086 1170 L CA 1.495 56.280 54.840 -0.091 0.000 0.760 1170 L CB -0.648 41.328 42.059 -0.138 0.000 0.910 1170 L HN 0.399 nan 8.230 nan 0.000 0.437 1171 I N -0.462 120.072 120.570 -0.060 0.000 2.163 1171 I HA -0.318 3.852 4.170 0.000 0.000 0.243 1171 I C 2.375 178.478 176.117 -0.023 0.000 1.085 1171 I CA 1.610 62.889 61.300 -0.036 0.000 1.347 1171 I CB -0.427 37.551 38.000 -0.037 0.000 1.044 1171 I HN 0.347 nan 8.210 nan 0.000 0.408 1172 E N 0.943 121.127 120.200 -0.027 0.000 2.051 1172 E HA -0.222 4.128 4.350 0.000 0.000 0.192 1172 E C 2.370 178.962 176.600 -0.014 0.000 0.991 1172 E CA 1.337 57.728 56.400 -0.015 0.000 0.799 1172 E CB -0.228 29.463 29.700 -0.016 0.000 0.748 1172 E HN 0.529 nan 8.360 nan 0.000 0.449 1173 A N 1.033 123.841 122.820 -0.021 0.000 1.902 1173 A HA -0.155 4.165 4.320 0.000 0.000 0.217 1173 A C 2.523 180.099 177.584 -0.013 0.000 1.181 1173 A CA 1.240 53.267 52.037 -0.018 0.000 0.623 1173 A CB -0.706 18.279 19.000 -0.025 0.000 0.818 1173 A HN 0.116 nan 8.150 nan 0.000 0.443 1174 V N 0.198 120.104 119.914 -0.014 0.000 2.295 1174 V HA -0.235 3.885 4.120 0.000 0.000 0.246 1174 V C 2.733 178.826 176.094 -0.001 0.000 1.049 1174 V CA 2.089 64.384 62.300 -0.007 0.000 1.024 1174 V CB -0.766 31.053 31.823 -0.006 0.000 0.648 1174 V HN 0.455 nan 8.190 nan 0.000 0.447 1175 R N -0.040 120.461 120.500 0.001 0.000 2.115 1175 R HA -0.003 4.337 4.340 0.000 0.000 0.226 1175 R C 2.305 178.607 176.300 0.005 0.000 1.100 1175 R CA 0.924 57.028 56.100 0.005 0.000 0.980 1175 R CB -0.681 29.624 30.300 0.008 0.000 0.875 1175 R HN 0.484 nan 8.270 nan 0.000 0.445 1176 R N 0.673 121.174 120.500 0.002 0.000 2.120 1176 R HA -0.082 4.259 4.340 0.000 0.000 0.234 1176 R C 1.818 178.119 176.300 0.002 0.000 1.123 1176 R CA 1.081 57.182 56.100 0.002 0.000 0.975 1176 R CB -0.040 30.260 30.300 -0.000 0.000 0.866 1176 R HN 0.368 nan 8.270 nan 0.000 0.446 1177 Q N -0.809 118.991 119.800 0.001 0.000 2.444 1177 Q HA 0.061 4.401 4.340 0.000 0.000 0.206 1177 Q C 0.639 176.640 176.000 0.003 0.000 0.948 1177 Q CA 0.465 56.269 55.803 0.001 0.000 0.946 1177 Q CB 0.847 29.584 28.738 -0.001 0.000 1.027 1177 Q HN 0.555 nan 8.270 nan 0.000 0.513 1178 G N 1.347 110.150 108.800 0.005 0.000 2.143 1178 G HA2 -0.269 3.691 3.960 0.000 0.000 0.249 1178 G HA3 -0.269 3.691 3.960 0.000 0.000 0.249 1178 G C 0.104 175.008 174.900 0.007 0.000 0.981 1178 G CA -0.224 44.880 45.100 0.006 0.000 0.665 1178 G HN 0.331 nan 8.290 nan 0.000 0.528 1179 I N 1.589 122.164 120.570 0.007 0.000 2.452 1179 I HA 0.234 4.404 4.170 0.000 0.000 0.287 1179 I C 1.162 177.287 176.117 0.013 0.000 1.079 1179 I CA 0.151 61.456 61.300 0.008 0.000 1.387 1179 I CB 1.399 39.403 38.000 0.006 0.000 1.404 1179 I HN 0.065 nan 8.210 nan 0.000 0.522 1180 S N 6.211 121.920 115.700 0.015 0.000 2.572 1180 S HA 0.253 4.724 4.470 0.000 0.000 0.228 1180 S C 0.574 175.190 174.600 0.027 0.000 0.963 1180 S CA -0.402 57.809 58.200 0.020 0.000 0.939 1180 S CB -0.176 63.035 63.200 0.018 0.000 0.804 1180 S HN 0.540 nan 8.310 nan 0.000 0.480 1181 I N 3.364 123.951 120.570 0.028 0.000 2.815 1181 I HA 0.089 4.259 4.170 0.000 0.000 0.291 1181 I C -2.563 173.589 176.117 0.058 0.000 1.209 1181 I CA -2.037 59.287 61.300 0.040 0.000 1.431 1181 I CB 0.929 38.950 38.000 0.035 0.000 1.351 1181 I HN -0.023 nan 8.210 nan 0.000 0.585 1182 P HA 0.183 nan 4.420 nan 0.000 0.267 1182 P C -1.014 176.362 177.300 0.127 0.000 1.205 1182 P CA 0.476 63.632 63.100 0.093 0.000 0.765 1182 P CB 0.369 32.135 31.700 0.109 0.000 0.828 1183 I N 2.788 123.414 120.570 0.093 0.000 2.545 1183 I HA 0.451 4.621 4.170 0.000 0.000 0.292 1183 I C -0.497 175.669 176.117 0.081 0.000 1.040 1183 I CA -0.989 60.371 61.300 0.101 0.000 1.068 1183 I CB 2.376 40.412 38.000 0.059 0.000 1.251 1183 I HN 0.052 nan 8.210 nan 0.000 0.424 1184 V N 5.135 125.114 119.914 0.108 0.000 2.656 1184 V HA 0.785 4.905 4.120 0.000 0.000 0.307 1184 V C 0.021 176.143 176.094 0.046 0.000 1.051 1184 V CA -0.176 62.165 62.300 0.068 0.000 0.893 1184 V CB 1.912 33.785 31.823 0.083 0.000 0.999 1184 V HN 0.831 nan 8.190 nan 0.000 0.426 1185 G N 5.276 114.082 108.800 0.011 0.000 2.400 1185 G HA2 0.687 4.647 3.960 0.000 0.000 0.301 1185 G HA3 0.687 4.647 3.960 0.000 0.000 0.301 1185 G C -1.064 173.813 174.900 -0.038 0.000 1.154 1185 G CA -0.425 44.662 45.100 -0.022 0.000 0.852 1185 G HN 0.951 nan 8.290 nan 0.000 0.511 1186 I N -0.174 120.364 120.570 -0.054 0.000 2.827 1186 I HA 0.683 4.853 4.170 0.000 0.000 0.298 1186 I C -0.247 175.846 176.117 -0.040 0.000 1.235 1186 I CA -0.231 61.032 61.300 -0.063 0.000 1.021 1186 I CB 2.275 40.210 38.000 -0.108 0.000 1.259 1186 I HN 1.237 nan 8.210 nan 0.000 0.427 1187 G N 4.154 112.952 108.800 -0.004 0.000 3.152 1187 G HA2 0.396 4.357 3.960 0.000 0.000 0.666 1187 G HA3 0.396 4.357 3.960 0.000 0.000 0.666 1187 G C 0.383 175.368 174.900 0.140 0.000 1.205 1187 G CA -0.383 44.739 45.100 0.036 0.000 1.178 1187 G HN 1.820 nan 8.290 nan 0.000 0.510 1188 G N 0.493 109.375 108.800 0.136 0.000 2.258 1188 G HA2 -0.232 3.728 3.960 0.000 0.000 0.274 1188 G HA3 -0.232 3.728 3.960 0.000 0.000 0.274 1188 G C 0.634 175.676 174.900 0.238 0.000 1.021 1188 G CA 0.702 45.908 45.100 0.177 0.000 0.798 1188 G HN 1.536 nan 8.290 nan 0.000 0.507 1189 I N 1.562 122.281 120.570 0.249 0.000 2.441 1189 I HA 0.421 4.591 4.170 0.000 0.000 0.287 1189 I C 1.163 177.452 176.117 0.286 0.000 1.049 1189 I CA 0.502 61.975 61.300 0.289 0.000 1.381 1189 I CB 1.025 39.173 38.000 0.247 0.000 1.409 1189 I HN 0.340 nan 8.210 nan 0.000 0.523 1190 T N 2.374 117.067 114.554 0.231 0.000 2.888 1190 T HA 0.511 4.861 4.350 0.000 0.000 0.288 1190 T C 1.021 175.721 174.700 0.000 0.000 1.063 1190 T CA -0.787 61.424 62.100 0.184 0.000 1.010 1190 T CB 1.472 70.335 68.868 -0.008 0.000 1.214 1190 T HN 0.391 nan 8.240 nan 0.000 0.533 1191 I N 0.406 120.704 120.570 -0.453 0.000 2.361 1191 I HA -0.108 4.062 4.170 0.000 0.000 0.251 1191 I C 1.648 177.608 176.117 -0.262 0.000 1.133 1191 I CA 1.275 62.188 61.300 -0.646 0.000 1.413 1191 I CB -0.304 37.284 38.000 -0.688 0.000 1.073 1191 I HN 0.630 nan 8.210 nan 0.000 0.424 1192 D N 0.848 121.135 120.400 -0.189 0.000 2.277 1192 D HA -0.099 4.541 4.640 0.000 0.000 0.208 1192 D C 1.230 177.451 176.300 -0.131 0.000 0.962 1192 D CA 0.892 54.809 54.000 -0.138 0.000 0.865 1192 D CB -0.290 40.436 40.800 -0.124 0.000 0.939 1192 D HN 0.521 nan 8.370 nan 0.000 0.510 1193 N N -0.662 117.957 118.700 -0.134 0.000 2.200 1193 N HA 0.220 4.960 4.740 0.000 0.000 0.224 1193 N C 0.980 176.508 175.510 0.029 0.000 1.179 1193 N CA 0.090 53.052 53.050 -0.147 0.000 0.877 1193 N CB 0.193 38.387 38.487 -0.488 0.000 1.072 1193 N HN -0.060 nan 8.380 nan 0.000 0.519 1194 A N 0.610 123.456 122.820 0.044 0.000 1.930 1194 A HA 0.333 4.653 4.320 0.000 0.000 0.215 1194 A C 2.353 179.926 177.584 -0.019 0.000 1.176 1194 A CA 1.228 53.334 52.037 0.115 0.000 0.632 1194 A CB -0.959 18.174 19.000 0.222 0.000 0.819 1194 A HN 0.380 nan 8.150 nan 0.000 0.445 1195 A N 0.707 123.403 122.820 -0.206 0.000 1.884 1195 A HA -0.133 4.187 4.320 0.000 0.000 0.219 1195 A C 0.210 177.606 177.584 -0.314 0.000 1.197 1195 A CA 2.157 53.867 52.037 -0.545 0.000 0.637 1195 A CB -1.853 16.524 19.000 -1.038 0.000 0.827 1195 A HN 0.439 nan 8.150 nan 0.000 0.450 1196 P HA -0.099 nan 4.420 nan 0.000 0.219 1196 P C 1.496 178.793 177.300 -0.005 0.000 1.146 1196 P CA 1.284 64.362 63.100 -0.037 0.000 0.808 1196 P CB -0.116 31.608 31.700 0.041 0.000 0.779 1197 V N -0.434 119.488 119.914 0.014 0.000 2.358 1197 V HA -0.201 3.919 4.120 0.000 0.000 0.246 1197 V C 2.277 178.376 176.094 0.008 0.000 1.047 1197 V CA 1.488 63.792 62.300 0.007 0.000 1.035 1197 V CB -0.996 30.845 31.823 0.030 0.000 0.658 1197 V HN 0.057 nan 8.190 nan 0.000 0.452 1198 I N 0.035 120.611 120.570 0.010 0.000 2.252 1198 I HA -0.205 3.965 4.170 0.000 0.000 0.245 1198 I C 2.590 178.740 176.117 0.055 0.000 1.102 1198 I CA 1.487 62.813 61.300 0.043 0.000 1.385 1198 I CB -1.328 36.719 38.000 0.079 0.000 1.064 1198 I HN 0.424 nan 8.210 nan 0.000 0.414 1199 Q N 0.616 120.442 119.800 0.043 0.000 2.170 1199 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 1199 Q C 2.267 178.292 176.000 0.043 0.000 0.976 1199 Q CA 1.694 57.538 55.803 0.068 0.000 0.858 1199 Q CB -0.217 28.558 28.738 0.062 0.000 0.907 1199 Q HN 0.536 nan 8.270 nan 0.000 0.433 1200 A N -0.191 122.642 122.820 0.022 0.000 2.119 1200 A HA 0.143 4.463 4.320 0.000 0.000 0.217 1200 A C 1.594 179.186 177.584 0.014 0.000 1.153 1200 A CA 1.260 53.303 52.037 0.011 0.000 0.692 1200 A CB -0.091 18.904 19.000 -0.007 0.000 0.799 1200 A HN 0.496 nan 8.150 nan 0.000 0.458 1201 G N -2.936 105.878 108.800 0.023 0.000 2.273 1201 G HA2 0.254 4.215 3.960 0.000 0.000 0.162 1201 G HA3 0.254 4.215 3.960 0.000 0.000 0.162 1201 G C 0.353 175.269 174.900 0.026 0.000 1.006 1201 G CA 0.050 45.165 45.100 0.025 0.000 0.704 1201 G HN 1.332 nan 8.290 nan 0.000 0.487 1202 A N 0.379 123.213 122.820 0.024 0.000 2.386 1202 A HA 0.558 4.878 4.320 0.000 0.000 0.248 1202 A C 0.910 178.516 177.584 0.036 0.000 1.082 1202 A CA 0.676 52.730 52.037 0.027 0.000 0.789 1202 A CB 0.331 19.343 19.000 0.020 0.000 1.025 1202 A HN 0.158 nan 8.150 nan 0.000 0.490 1203 D N 0.331 120.751 120.400 0.034 0.000 2.339 1203 D HA 0.304 4.944 4.640 0.000 0.000 0.217 1203 D C 0.711 177.027 176.300 0.026 0.000 1.050 1203 D CA 1.372 55.390 54.000 0.030 0.000 0.856 1203 D CB 0.556 41.369 40.800 0.021 0.000 0.922 1203 D HN 0.782 nan 8.370 nan 0.000 0.518 1204 G N 0.111 108.929 108.800 0.030 0.000 2.349 1204 G HA2 0.392 4.352 3.960 0.000 0.000 0.294 1204 G HA3 0.392 4.352 3.960 0.000 0.000 0.294 1204 G C -1.520 173.401 174.900 0.034 0.000 1.380 1204 G CA -0.416 44.703 45.100 0.033 0.000 0.811 1204 G HN 0.049 nan 8.290 nan 0.000 0.519 1205 V N -2.456 117.475 119.914 0.028 0.000 2.823 1205 V HA 0.938 5.058 4.120 0.000 0.000 0.312 1205 V C -0.087 175.977 176.094 -0.049 0.000 1.072 1205 V CA -0.500 61.801 62.300 0.003 0.000 0.937 1205 V CB 1.429 33.273 31.823 0.035 0.000 1.013 1205 V HN 1.396 nan 8.190 nan 0.000 0.430 1206 S N 4.900 120.547 115.700 -0.088 0.000 2.536 1206 S HA 0.942 5.412 4.470 0.000 0.000 0.298 1206 S C -0.605 173.893 174.600 -0.170 0.000 1.083 1206 S CA -0.668 57.429 58.200 -0.171 0.000 0.995 1206 S CB 1.510 64.507 63.200 -0.338 0.000 1.058 1206 S HN 1.550 nan 8.310 nan 0.000 0.488 1207 M N 4.022 123.528 119.600 -0.157 0.000 2.603 1207 M HA 0.495 4.975 4.480 0.000 0.000 0.275 1207 M C -1.664 174.661 176.300 0.040 0.000 1.226 1207 M CA -0.518 54.739 55.300 -0.071 0.000 0.870 1207 M CB 0.335 32.858 32.600 -0.127 0.000 1.716 1207 M HN 0.611 nan 8.290 nan 0.000 0.482 1208 I N 0.658 121.264 120.570 0.060 0.000 4.083 1208 I HA 0.083 4.253 4.170 0.000 0.000 0.240 1208 I C 2.114 178.364 176.117 0.221 0.000 1.088 1208 I CA 1.151 62.513 61.300 0.103 0.000 1.651 1208 I CB -0.171 37.814 38.000 -0.024 0.000 1.573 1208 I HN 0.915 nan 8.210 nan 0.000 0.451 1209 S N 2.074 117.853 115.700 0.131 0.000 2.383 1209 S HA -0.177 4.293 4.470 0.000 0.000 0.229 1209 S C 2.139 176.829 174.600 0.151 0.000 1.030 1209 S CA 1.124 59.402 58.200 0.130 0.000 1.002 1209 S CB -0.740 62.510 63.200 0.082 0.000 0.829 1209 S HN 0.422 nan 8.310 nan 0.000 0.467 1210 A N 1.262 124.188 122.820 0.177 0.000 2.024 1210 A HA 0.068 4.388 4.320 0.000 0.000 0.220 1210 A C 2.153 179.869 177.584 0.221 0.000 1.164 1210 A CA 1.583 53.755 52.037 0.225 0.000 0.643 1210 A CB -0.594 18.643 19.000 0.394 0.000 0.806 1210 A HN 0.666 nan 8.150 nan 0.000 0.451 1211 I N -1.266 119.413 120.570 0.182 0.000 3.194 1211 I HA -0.085 4.085 4.170 0.000 0.000 0.271 1211 I C 2.670 178.820 176.117 0.055 0.000 1.150 1211 I CA 0.975 62.295 61.300 0.033 0.000 1.440 1211 I CB -0.164 37.641 38.000 -0.324 0.000 1.276 1211 I HN 0.413 nan 8.210 nan 0.000 0.457 1212 S N 0.673 116.519 115.700 0.243 0.000 2.419 1212 S HA -0.217 4.253 4.470 0.000 0.000 0.235 1212 S C 1.590 176.279 174.600 0.149 0.000 1.019 1212 S CA 1.193 59.560 58.200 0.278 0.000 0.982 1212 S CB -0.366 63.046 63.200 0.354 0.000 0.789 1212 S HN 0.516 nan 8.310 nan 0.000 0.490 1213 Q N 0.696 120.565 119.800 0.115 0.000 2.179 1213 Q HA 0.546 4.886 4.340 0.000 0.000 0.213 1213 Q C 0.283 176.316 176.000 0.055 0.000 0.833 1213 Q CA -0.035 55.813 55.803 0.075 0.000 0.990 1213 Q CB 0.840 29.618 28.738 0.067 0.000 1.132 1213 Q HN 0.664 nan 8.270 nan 0.000 0.493 1214 A N 1.382 124.234 122.820 0.054 0.000 2.351 1214 A HA 0.070 4.390 4.320 0.000 0.000 0.257 1214 A C 1.088 178.685 177.584 0.022 0.000 1.087 1214 A CA -0.299 51.758 52.037 0.034 0.000 0.798 1214 A CB 0.391 19.409 19.000 0.030 0.000 1.033 1214 A HN 0.449 nan 8.150 nan 0.000 0.488 1215 E N 0.401 120.609 120.200 0.013 0.000 2.204 1215 E HA -0.124 4.226 4.350 0.000 0.000 0.194 1215 E C -0.246 176.358 176.600 0.006 0.000 0.989 1215 E CA 1.195 57.600 56.400 0.009 0.000 0.824 1215 E CB 0.168 29.870 29.700 0.003 0.000 0.756 1215 E HN 0.513 nan 8.360 nan 0.000 0.477 1216 D N 0.288 120.689 120.400 0.002 0.000 2.363 1216 D HA 0.163 4.803 4.640 0.000 0.000 0.258 1216 D C -2.159 174.136 176.300 -0.009 0.000 1.259 1216 D CA -2.253 51.745 54.000 -0.003 0.000 0.921 1216 D CB 1.569 42.365 40.800 -0.006 0.000 1.201 1216 D HN -0.194 nan 8.370 nan 0.000 0.524 1217 P HA -0.132 nan 4.420 nan 0.000 0.216 1217 P C 1.213 178.477 177.300 -0.058 0.000 1.150 1217 P CA 0.855 63.926 63.100 -0.049 0.000 0.843 1217 P CB 0.559 32.224 31.700 -0.059 0.000 0.787 1218 E N -0.700 119.479 120.200 -0.035 0.000 2.051 1218 E HA -0.182 4.168 4.350 0.000 0.000 0.192 1218 E C 2.138 178.731 176.600 -0.012 0.000 0.991 1218 E CA 1.371 57.756 56.400 -0.026 0.000 0.799 1218 E CB -0.435 29.257 29.700 -0.014 0.000 0.748 1218 E HN 0.057 nan 8.360 nan 0.000 0.449 1219 S N -0.325 115.370 115.700 -0.009 0.000 2.382 1219 S HA -0.144 4.326 4.470 0.000 0.000 0.228 1219 S C 1.993 176.591 174.600 -0.003 0.000 1.027 1219 S CA 1.234 59.429 58.200 -0.007 0.000 0.991 1219 S CB -0.264 62.928 63.200 -0.013 0.000 0.823 1219 S HN 0.420 nan 8.310 nan 0.000 0.469 1220 A N 1.466 124.288 122.820 0.003 0.000 1.877 1220 A HA 0.147 4.467 4.320 0.000 0.000 0.216 1220 A C 2.498 180.167 177.584 0.142 0.000 1.186 1220 A CA 1.972 54.030 52.037 0.035 0.000 0.620 1220 A CB -1.483 17.553 19.000 0.060 0.000 0.822 1220 A HN 0.780 nan 8.150 nan 0.000 0.443 1221 A N -0.480 122.398 122.820 0.098 0.000 1.902 1221 A HA -0.170 4.150 4.320 0.000 0.000 0.217 1221 A C 2.254 179.916 177.584 0.129 0.000 1.181 1221 A CA 1.814 53.922 52.037 0.118 0.000 0.623 1221 A CB -0.496 18.492 19.000 -0.020 0.000 0.818 1221 A HN 0.571 nan 8.150 nan 0.000 0.443 1222 R N -0.043 120.496 120.500 0.065 0.000 2.081 1222 R HA -0.133 4.207 4.340 0.000 0.000 0.235 1222 R C 2.061 178.394 176.300 0.055 0.000 1.131 1222 R CA 1.828 57.959 56.100 0.051 0.000 0.960 1222 R CB -0.227 30.086 30.300 0.022 0.000 0.856 1222 R HN 0.522 nan 8.270 nan 0.000 0.436 1223 K N -0.557 119.857 120.400 0.023 0.000 2.057 1223 K HA -0.137 4.183 4.320 0.000 0.000 0.207 1223 K C 1.976 178.570 176.600 -0.012 0.000 1.049 1223 K CA 1.578 57.846 56.287 -0.032 0.000 0.931 1223 K CB -0.206 32.222 32.500 -0.119 0.000 0.714 1223 K HN 0.153 nan 8.250 nan 0.000 0.440 1224 F N 1.119 121.074 119.950 0.009 0.000 2.102 1224 F HA -0.218 4.309 4.527 0.000 0.000 0.298 1224 F C 2.727 178.548 175.800 0.034 0.000 1.105 1224 F CA 1.063 59.075 58.000 0.021 0.000 1.239 1224 F CB -0.044 38.967 39.000 0.017 0.000 0.991 1224 F HN -0.070 nan 8.300 nan 0.000 0.474 1225 R N 0.993 121.633 120.500 0.233 0.000 2.083 1225 R HA -0.168 4.172 4.340 0.000 0.000 0.237 1225 R C 1.935 178.303 176.300 0.113 0.000 1.137 1225 R CA 1.874 58.060 56.100 0.143 0.000 0.951 1225 R CB -0.647 29.712 30.300 0.098 0.000 0.851 1225 R HN 0.327 nan 8.270 nan 0.000 0.434 1226 E N -0.522 119.731 120.200 0.089 0.000 2.077 1226 E HA -0.219 4.131 4.350 0.000 0.000 0.193 1226 E C 1.838 178.494 176.600 0.095 0.000 0.989 1226 E CA 1.384 57.825 56.400 0.068 0.000 0.800 1226 E CB -0.099 29.626 29.700 0.041 0.000 0.746 1226 E HN 0.344 nan 8.360 nan 0.000 0.452 1227 E N 0.982 121.250 120.200 0.113 0.000 2.051 1227 E HA -0.177 4.173 4.350 0.000 0.000 0.192 1227 E C 1.923 178.676 176.600 0.256 0.000 0.991 1227 E CA 1.011 57.516 56.400 0.174 0.000 0.799 1227 E CB -0.064 29.698 29.700 0.102 0.000 0.748 1227 E HN 0.095 nan 8.360 nan 0.000 0.449 1228 I N 1.052 121.748 120.570 0.210 0.000 2.226 1228 I HA -0.223 3.947 4.170 0.000 0.000 0.245 1228 I C 2.204 178.424 176.117 0.172 0.000 1.100 1228 I CA 1.255 62.675 61.300 0.199 0.000 1.374 1228 I CB -1.374 36.726 38.000 0.167 0.000 1.057 1228 I HN 0.276 nan 8.210 nan 0.000 0.413 1229 Q N 0.256 120.131 119.800 0.126 0.000 2.124 1229 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 1229 Q C 2.254 178.292 176.000 0.064 0.000 0.977 1229 Q CA 1.810 57.663 55.803 0.083 0.000 0.850 1229 Q CB -0.844 27.929 28.738 0.059 0.000 0.901 1229 Q HN 0.481 nan 8.270 nan 0.000 0.429 1230 T N 0.437 115.030 114.554 0.064 0.000 2.746 1230 T HA -0.148 4.203 4.350 0.000 0.000 0.267 1230 T C 1.575 176.196 174.700 -0.132 0.000 1.039 1230 T CA 1.337 63.410 62.100 -0.045 0.000 1.142 1230 T CB -0.341 68.478 68.868 -0.081 0.000 0.866 1230 T HN 0.289 nan 8.240 nan 0.000 0.444 1231 Y N 1.121 121.439 120.300 0.030 0.000 2.395 1231 Y HA 0.148 4.698 4.550 0.000 0.000 0.293 1231 Y C 2.384 178.302 175.900 0.029 0.000 1.123 1231 Y CA 0.457 58.575 58.100 0.030 0.000 1.227 1231 Y CB -0.071 38.412 38.460 0.038 0.000 1.012 1231 Y HN 0.111 nan 8.280 nan 0.000 0.552 1232 K N -0.820 119.667 120.400 0.146 0.000 2.217 1232 K HA -0.069 4.251 4.320 0.000 0.000 0.202 1232 K C 1.817 178.446 176.600 0.049 0.000 1.051 1232 K CA 1.474 57.816 56.287 0.093 0.000 0.952 1232 K CB -0.170 32.377 32.500 0.079 0.000 0.736 1232 K HN 0.177 nan 8.250 nan 0.000 0.453 1233 T N 0.218 114.786 114.554 0.024 0.000 2.867 1233 T HA -0.076 4.274 4.350 0.000 0.000 0.268 1233 T C 1.714 176.407 174.700 -0.011 0.000 1.057 1233 T CA 1.364 63.464 62.100 -0.001 0.000 1.136 1233 T CB -0.095 68.761 68.868 -0.020 0.000 0.874 1233 T HN 0.415 nan 8.240 nan 0.000 0.466 1234 G N 0.781 109.566 108.800 -0.025 0.000 2.985 1234 G HA2 0.486 4.446 3.960 0.000 0.000 0.209 1234 G HA3 0.486 4.446 3.960 0.000 0.000 0.209 1234 G C 0.421 175.329 174.900 0.013 0.000 1.165 1234 G CA 0.464 45.549 45.100 -0.026 0.000 0.776 1234 G HN 0.778 nan 8.290 nan 0.000 0.541 1235 R N 0.000 120.519 120.500 0.031 0.000 2.786 1235 R HA 0.000 4.340 4.340 0.000 0.000 0.208 1235 R CA 0.000 nan 56.100 nan 0.000 0.921 1235 R CB 0.000 nan 30.300 nan 0.000 0.687 1235 R HN 0.000 nan 8.270 nan 0.000 0.535