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 2fo1_1_E DATA FIRST_RESID 933 DATA SEQUENCE RTRKRRXINA SVWXPPXENE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXES PIKLHTEAAG DATA SEQUENCE SYAITEPITR ESVNIIDPRH NRTVLHWIAS NSSAEKSEDL IVHEAKECIA DATA SEQUENCE AGADVNAXDC DENTPLXLAV LARRRRLVAY LXKAGADPTI YNKSERSALH DATA SEQUENCE QAAANRDFGX XVYXLNSTKL KGDIEELDRN GXTALXIVAH NEGRDQVASA DATA SEQUENCE KLLVEKGAKV DYDGAARKDS EKYKGRTALH YAAQVSNXPI VKYLVGEKGS DATA SEQUENCE NKDKQDEDGK TPIXLAAQEG RIEVVXYLIQ QGASVEAVDA TDHTARQLAQ DATA SEQUENCE ANNHHNIVDI FDRCR 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 933 R HA 0.000 nan 4.340 nan 0.000 0.208 933 R C 0.000 176.361 176.300 0.101 0.000 0.893 933 R CA 0.000 56.134 56.100 0.056 0.000 0.921 933 R CB 0.000 30.316 30.300 0.026 0.000 0.687 934 T N 2.340 116.984 114.554 0.150 0.000 2.754 934 T HA 0.391 4.764 4.350 0.038 0.000 0.296 934 T C 0.858 175.688 174.700 0.216 0.000 1.205 934 T CA -0.882 61.342 62.100 0.207 0.000 1.009 934 T CB 1.705 70.644 68.868 0.118 0.000 1.368 934 T HN 0.553 nan 8.240 nan 0.000 0.509 935 R N 0.424 120.989 120.500 0.107 0.000 2.092 935 R HA 0.019 4.382 4.340 0.038 0.000 0.231 935 R C 2.078 178.402 176.300 0.040 0.000 1.119 935 R CA 0.921 57.004 56.100 -0.028 0.000 0.970 935 R CB -0.104 30.082 30.300 -0.191 0.000 0.864 935 R HN 0.428 nan 8.270 nan 0.000 0.440 936 K N 1.280 121.711 120.400 0.051 0.000 2.127 936 K HA -0.179 4.164 4.320 0.038 0.000 0.208 936 K C 0.869 177.497 176.600 0.045 0.000 1.047 936 K CA 1.282 57.598 56.287 0.048 0.000 0.927 936 K CB -0.147 32.380 32.500 0.044 0.000 0.716 936 K HN 0.312 nan 8.250 nan 0.000 0.450 937 R N 0.554 121.087 120.500 0.056 0.000 2.562 937 R HA 0.434 4.797 4.340 0.038 0.000 0.298 937 R C -0.532 175.804 176.300 0.060 0.000 0.961 937 R CA -0.817 55.312 56.100 0.048 0.000 0.881 937 R CB 1.642 31.968 30.300 0.042 0.000 1.159 937 R HN -0.147 nan 8.270 nan 0.000 0.450 941 N N 5.575 124.282 118.700 0.012 0.000 2.456 941 N HA 0.865 5.628 4.740 0.038 0.000 0.288 941 N C -0.713 174.805 175.510 0.013 0.000 1.059 941 N CA -0.445 52.613 53.050 0.013 0.000 0.946 941 N CB 3.193 41.687 38.487 0.012 0.000 1.150 941 N HN 0.616 nan 8.380 nan 0.000 0.479 942 A N 0.482 123.311 122.820 0.016 0.000 2.599 942 A HA 0.459 4.802 4.320 0.038 0.000 0.294 942 A C -0.023 177.577 177.584 0.026 0.000 1.055 942 A CA -0.730 51.317 52.037 0.018 0.000 0.683 942 A CB 0.852 19.861 19.000 0.015 0.000 1.278 942 A HN 0.751 nan 8.150 nan 0.000 0.412 943 S N -0.724 114.994 115.700 0.030 0.000 2.688 943 S HA 0.528 5.021 4.470 0.038 0.000 0.248 943 S C 0.308 174.945 174.600 0.061 0.000 1.361 943 S CA 0.792 59.018 58.200 0.043 0.000 0.979 943 S CB 0.477 63.705 63.200 0.047 0.000 0.947 943 S HN 2.314 nan 8.310 nan 0.000 0.545 944 V N -0.828 119.142 119.914 0.093 0.000 3.307 944 V HA 0.661 4.804 4.120 0.038 0.000 0.283 944 V C -2.092 174.145 176.094 0.239 0.000 1.618 944 V CA -0.236 62.144 62.300 0.134 0.000 1.052 944 V CB 1.694 33.571 31.823 0.090 0.000 1.200 944 V HN 1.074 nan 8.190 nan 0.000 0.468 951 N N 2.128 120.828 118.700 0.000 0.000 2.408 951 N HA 0.469 5.232 4.740 0.038 0.000 0.280 951 N C -0.720 174.790 175.510 -0.001 0.000 1.002 951 N CA -0.560 52.491 53.050 0.001 0.000 0.907 951 N CB 1.722 40.212 38.487 0.006 0.000 1.161 951 N HN 0.376 nan 8.380 nan 0.000 0.488 1022 S N 0.100 115.810 115.700 0.017 0.000 3.352 1022 S HA 0.105 4.598 4.470 0.038 0.000 0.242 1022 S C -2.225 172.382 174.600 0.012 0.000 1.075 1022 S CA -0.111 58.101 58.200 0.019 0.000 1.026 1022 S CB -0.056 63.165 63.200 0.034 0.000 1.009 1022 S HN 0.326 nan 8.310 nan 0.000 0.429 1023 P HA -0.121 nan 4.420 nan 0.000 0.050 1023 P C -0.819 176.472 177.300 -0.014 0.000 0.586 1023 P CA 0.420 63.519 63.100 -0.001 0.000 1.053 1023 P CB -0.791 30.900 31.700 -0.014 0.000 1.820 1024 I N 2.190 122.762 120.570 0.003 0.000 3.076 1024 I HA -0.149 4.044 4.170 0.038 0.000 0.287 1024 I C 1.996 178.071 176.117 -0.070 0.000 1.204 1024 I CA 0.784 62.054 61.300 -0.049 0.000 1.370 1024 I CB -0.334 37.608 38.000 -0.097 0.000 1.444 1024 I HN 0.406 nan 8.210 nan 0.000 0.549 1025 K N 5.229 125.588 120.400 -0.067 0.000 2.074 1025 K HA -0.240 4.104 4.320 0.038 0.000 0.209 1025 K C 1.951 178.514 176.600 -0.061 0.000 1.048 1025 K CA 1.478 57.730 56.287 -0.058 0.000 0.926 1025 K CB 0.010 32.484 32.500 -0.043 0.000 0.713 1025 K HN 0.535 nan 8.250 nan 0.000 0.444 1026 L N 0.849 122.020 121.223 -0.086 0.000 1.971 1026 L HA -0.234 4.129 4.340 0.038 0.000 0.215 1026 L C 1.835 178.698 176.870 -0.011 0.000 1.072 1026 L CA 2.085 56.885 54.840 -0.066 0.000 0.758 1026 L CB -1.142 40.845 42.059 -0.121 0.000 0.889 1026 L HN 0.323 nan 8.230 nan 0.000 0.433 1027 H N -1.198 117.822 119.070 -0.084 0.000 2.251 1027 H HA -0.223 4.358 4.556 0.042 0.000 0.294 1027 H C 2.215 177.325 175.328 -0.364 0.000 1.078 1027 H CA 1.889 57.807 56.048 -0.216 0.000 1.246 1027 H CB -0.422 29.189 29.762 -0.252 0.000 1.358 1027 H HN 0.522 nan 8.280 nan 0.000 0.488 1028 T N 0.175 114.617 114.554 -0.187 0.000 2.653 1028 T HA -0.245 4.128 4.350 0.038 0.000 0.268 1028 T C 1.729 176.333 174.700 -0.160 0.000 1.035 1028 T CA 2.044 63.998 62.100 -0.242 0.000 1.154 1028 T CB -0.245 68.529 68.868 -0.156 0.000 0.862 1028 T HN 0.407 nan 8.240 nan 0.000 0.441 1029 E N 0.576 120.729 120.200 -0.078 0.000 2.007 1029 E HA -0.143 4.230 4.350 0.038 0.000 0.203 1029 E C 2.642 179.226 176.600 -0.026 0.000 1.020 1029 E CA 1.117 57.501 56.400 -0.025 0.000 0.845 1029 E CB -0.588 29.116 29.700 0.007 0.000 0.779 1029 E HN 0.591 nan 8.360 nan 0.000 0.466 1030 A N 1.612 124.434 122.820 0.004 0.000 1.969 1030 A HA -0.336 4.007 4.320 0.038 0.000 0.223 1030 A C 2.348 179.934 177.584 0.003 0.000 1.218 1030 A CA 2.775 54.836 52.037 0.040 0.000 0.667 1030 A CB -1.029 18.041 19.000 0.117 0.000 0.826 1030 A HN 0.387 nan 8.150 nan 0.000 0.472 1031 A N -1.160 121.595 122.820 -0.108 0.000 1.821 1031 A HA 0.259 4.602 4.320 0.038 0.000 0.215 1031 A C 2.594 180.109 177.584 -0.115 0.000 1.214 1031 A CA 2.085 54.028 52.037 -0.155 0.000 0.608 1031 A CB -1.772 16.953 19.000 -0.459 0.000 0.862 1031 A HN 1.455 nan 8.150 nan 0.000 0.448 1032 G N -1.460 107.251 108.800 -0.147 0.000 4.033 1032 G HA2 -0.299 3.684 3.960 0.038 0.000 0.243 1032 G HA3 -0.299 3.684 3.960 0.038 0.000 0.243 1032 G C 1.517 176.300 174.900 -0.196 0.000 0.867 1032 G CA 3.191 48.202 45.100 -0.148 0.000 0.718 1032 G HN 1.402 nan 8.290 nan 0.000 1.461 1033 S N -3.642 111.898 115.700 -0.265 0.000 4.696 1033 S HA 0.222 4.715 4.470 0.038 0.000 0.185 1033 S C 1.550 176.013 174.600 -0.228 0.000 1.139 1033 S CA 1.066 59.039 58.200 -0.378 0.000 1.227 1033 S CB -0.418 62.316 63.200 -0.776 0.000 1.682 1033 S HN 0.789 nan 8.310 nan 0.000 0.551 1034 Y N 1.289 121.580 120.300 -0.014 0.000 2.740 1034 Y HA 0.743 5.319 4.550 0.043 0.000 0.257 1034 Y C 1.011 176.902 175.900 -0.016 0.000 1.064 1034 Y CA -0.432 57.659 58.100 -0.015 0.000 1.351 1034 Y CB -1.170 37.280 38.460 -0.017 0.000 1.439 1034 Y HN 0.278 nan 8.280 nan 0.000 0.488 1035 A N 2.833 125.970 122.820 0.528 0.000 2.550 1035 A HA 0.108 4.451 4.320 0.038 0.000 0.273 1035 A C -0.127 177.519 177.584 0.103 0.000 1.017 1035 A CA 0.547 52.694 52.037 0.183 0.000 0.910 1035 A CB -1.775 17.328 19.000 0.172 0.000 0.891 1035 A HN 0.438 nan 8.150 nan 0.000 0.507 1036 I N 3.697 124.300 120.570 0.056 0.000 2.330 1036 I HA 0.439 4.632 4.170 0.038 0.000 0.289 1036 I C 0.397 176.527 176.117 0.022 0.000 1.001 1036 I CA -0.003 61.323 61.300 0.042 0.000 1.193 1036 I CB 1.535 39.558 38.000 0.038 0.000 1.345 1036 I HN 0.705 nan 8.210 nan 0.000 0.461 1037 T N 3.243 117.809 114.554 0.020 0.000 2.626 1037 T HA 0.388 4.761 4.350 0.038 0.000 0.299 1037 T C -1.167 173.536 174.700 0.004 0.000 1.181 1037 T CA -0.759 61.345 62.100 0.007 0.000 1.053 1037 T CB 1.507 70.375 68.868 0.000 0.000 1.566 1037 T HN 0.524 nan 8.240 nan 0.000 0.486 1038 E N 0.550 120.748 120.200 -0.004 0.000 8.959 1038 E HA -0.107 4.266 4.350 0.038 0.000 0.467 1038 E C -2.862 173.735 176.600 -0.005 0.000 1.281 1038 E CA -0.004 56.390 56.400 -0.010 0.000 2.226 1038 E CB -1.158 28.530 29.700 -0.019 0.000 1.018 1038 E HN 0.516 nan 8.360 nan 0.000 0.296 1039 P HA 0.265 nan 4.420 nan 0.000 0.276 1039 P C -0.123 177.177 177.300 -0.000 0.000 1.230 1039 P CA -0.167 62.931 63.100 -0.003 0.000 0.776 1039 P CB 0.310 32.006 31.700 -0.006 0.000 0.888 1040 I N 3.188 123.762 120.570 0.008 0.000 2.523 1040 I HA 0.189 4.382 4.170 0.038 0.000 0.281 1040 I C 1.287 177.410 176.117 0.010 0.000 1.126 1040 I CA 0.126 61.434 61.300 0.013 0.000 1.187 1040 I CB 0.178 38.191 38.000 0.023 0.000 1.478 1040 I HN 0.390 nan 8.210 nan 0.000 0.522 1041 T N -0.125 114.433 114.554 0.006 0.000 2.735 1041 T HA 0.439 4.812 4.350 0.038 0.000 0.262 1041 T C 1.284 175.988 174.700 0.007 0.000 0.955 1041 T CA -0.521 61.582 62.100 0.006 0.000 1.022 1041 T CB 1.250 70.119 68.868 0.003 0.000 1.455 1041 T HN 0.310 nan 8.240 nan 0.000 0.583 1042 R N 0.044 120.548 120.500 0.006 0.000 2.090 1042 R HA -0.000 4.363 4.340 0.038 0.000 0.228 1042 R C 1.993 178.298 176.300 0.009 0.000 1.110 1042 R CA 1.021 57.126 56.100 0.008 0.000 0.973 1042 R CB -0.109 30.195 30.300 0.006 0.000 0.869 1042 R HN 0.622 nan 8.270 nan 0.000 0.440 1043 E N 0.070 120.274 120.200 0.005 0.000 2.158 1043 E HA -0.037 4.336 4.350 0.038 0.000 0.191 1043 E C 1.934 178.534 176.600 -0.001 0.000 0.982 1043 E CA 0.704 57.106 56.400 0.004 0.000 0.823 1043 E CB 0.095 29.796 29.700 0.000 0.000 0.766 1043 E HN 0.243 nan 8.360 nan 0.000 0.468 1044 S N 1.127 116.825 115.700 -0.004 0.000 2.363 1044 S HA -0.151 4.342 4.470 0.038 0.000 0.218 1044 S C 2.152 176.748 174.600 -0.006 0.000 1.035 1044 S CA 1.935 60.127 58.200 -0.014 0.000 1.043 1044 S CB -0.634 62.562 63.200 -0.006 0.000 0.986 1044 S HN 0.248 nan 8.310 nan 0.000 0.423 1045 V N 0.694 120.621 119.914 0.022 0.000 2.458 1045 V HA 0.092 4.235 4.120 0.038 0.000 0.180 1045 V C 1.515 177.645 176.094 0.061 0.000 1.083 1045 V CA 0.946 63.281 62.300 0.058 0.000 1.279 1045 V CB -1.565 30.289 31.823 0.052 0.000 0.803 1045 V HN 0.548 nan 8.190 nan 0.000 0.469 1046 N N -0.291 118.436 118.700 0.044 0.000 2.006 1046 N HA -0.344 4.419 4.740 0.038 0.000 0.147 1046 N C 1.487 177.026 175.510 0.049 0.000 0.608 1046 N CA 2.668 55.739 53.050 0.036 0.000 0.854 1046 N CB -0.369 38.131 38.487 0.021 0.000 0.873 1046 N HN 0.622 nan 8.380 nan 0.000 1.238 1047 I N 0.236 120.833 120.570 0.045 0.000 2.406 1047 I HA -0.011 4.182 4.170 0.038 0.000 0.249 1047 I C 0.334 176.492 176.117 0.068 0.000 1.122 1047 I CA 0.459 61.786 61.300 0.046 0.000 1.431 1047 I CB -0.226 37.792 38.000 0.029 0.000 1.087 1047 I HN 0.140 nan 8.210 nan 0.000 0.424 1048 I N 2.187 122.804 120.570 0.079 0.000 2.533 1048 I HA 0.038 4.231 4.170 0.038 0.000 0.284 1048 I C -0.398 175.862 176.117 0.239 0.000 1.109 1048 I CA 0.457 61.826 61.300 0.115 0.000 1.412 1048 I CB -0.308 37.700 38.000 0.013 0.000 1.396 1048 I HN 0.099 nan 8.210 nan 0.000 0.543 1049 D N 8.207 128.736 120.400 0.215 0.000 2.863 1049 D HA 0.324 4.987 4.640 0.038 0.000 0.245 1049 D C -1.978 174.449 176.300 0.212 0.000 1.211 1049 D CA -0.835 53.296 54.000 0.217 0.000 0.888 1049 D CB 2.336 43.214 40.800 0.131 0.000 1.483 1049 D HN 0.235 nan 8.370 nan 0.000 0.533 1050 P HA 0.253 nan 4.420 nan 0.000 0.258 1050 P C 0.462 177.874 177.300 0.186 0.000 1.251 1050 P CA 0.105 63.344 63.100 0.231 0.000 0.694 1050 P CB 1.411 33.290 31.700 0.298 0.000 1.439 1051 R N -2.647 117.999 120.500 0.244 0.000 2.446 1051 R HA 0.154 4.517 4.340 0.038 0.000 0.254 1051 R C 1.565 178.039 176.300 0.290 0.000 0.918 1051 R CA 0.195 56.439 56.100 0.241 0.000 1.069 1051 R CB 0.018 30.470 30.300 0.252 0.000 1.194 1051 R HN 0.404 nan 8.270 nan 0.000 0.534 1052 H N 0.001 119.096 119.070 0.042 0.000 2.652 1052 H HA 0.192 4.759 4.556 0.018 0.000 0.274 1052 H C 0.224 175.478 175.328 -0.123 0.000 1.021 1052 H CA -0.548 55.465 56.048 -0.058 0.000 1.187 1052 H CB 0.278 29.966 29.762 -0.123 0.000 1.505 1052 H HN 0.075 nan 8.280 nan 0.000 0.530 1053 N N 1.287 120.033 118.700 0.077 0.000 2.735 1053 N HA -0.230 4.533 4.740 0.038 0.000 0.248 1053 N C -0.833 174.627 175.510 -0.082 0.000 1.083 1053 N CA 0.268 53.327 53.050 0.015 0.000 0.703 1053 N CB -0.577 37.902 38.487 -0.014 0.000 1.005 1053 N HN 0.420 nan 8.380 nan 0.000 0.550 1054 R N 0.283 120.699 120.500 -0.139 0.000 2.407 1054 R HA 0.331 4.694 4.340 0.038 0.000 0.303 1054 R C 0.148 176.416 176.300 -0.053 0.000 0.981 1054 R CA -0.330 55.561 56.100 -0.348 0.000 0.905 1054 R CB 1.644 31.365 30.300 -0.965 0.000 1.099 1054 R HN 0.064 nan 8.270 nan 0.000 0.459 1055 T N 0.593 115.331 114.554 0.307 0.000 2.881 1055 T HA 0.118 4.491 4.350 0.038 0.000 0.278 1055 T C 1.730 176.514 174.700 0.141 0.000 0.982 1055 T CA -0.694 61.528 62.100 0.203 0.000 0.989 1055 T CB 1.224 70.132 68.868 0.067 0.000 1.058 1055 T HN 0.290 nan 8.240 nan 0.000 0.529 1056 V N 2.464 122.563 119.914 0.309 0.000 2.231 1056 V HA -0.199 3.944 4.120 0.038 0.000 0.248 1056 V C 2.553 178.751 176.094 0.173 0.000 1.054 1056 V CA 1.897 64.400 62.300 0.340 0.000 1.015 1056 V CB -0.936 31.056 31.823 0.281 0.000 0.638 1056 V HN 0.702 nan 8.190 nan 0.000 0.444 1057 L N -0.635 120.606 121.223 0.029 0.000 2.129 1057 L HA -0.190 4.173 4.340 0.038 0.000 0.212 1057 L C 2.421 179.266 176.870 -0.041 0.000 1.087 1057 L CA 1.838 56.659 54.840 -0.032 0.000 0.757 1057 L CB -1.526 40.460 42.059 -0.122 0.000 0.896 1057 L HN 0.368 nan 8.230 nan 0.000 0.434 1058 H N -1.192 117.833 119.070 -0.075 0.000 2.289 1058 H HA -0.208 4.373 4.556 0.042 0.000 0.296 1058 H C 2.158 177.373 175.328 -0.188 0.000 1.091 1058 H CA 2.187 58.106 56.048 -0.215 0.000 1.274 1058 H CB -0.655 28.859 29.762 -0.413 0.000 1.364 1058 H HN 0.441 nan 8.280 nan 0.000 0.490 1059 W N 0.604 121.926 121.300 0.035 0.000 2.388 1059 W HA -0.112 4.556 4.660 0.013 0.000 0.294 1059 W C 2.448 178.965 176.519 -0.004 0.000 1.212 1059 W CA 0.002 57.332 57.345 -0.025 0.000 1.271 1059 W CB -0.125 29.280 29.460 -0.092 0.000 1.126 1059 W HN 0.085 nan 8.180 nan 0.000 0.535 1060 I N 0.844 121.551 120.570 0.229 0.000 2.127 1060 I HA -0.282 3.911 4.170 0.038 0.000 0.241 1060 I C 2.549 178.720 176.117 0.089 0.000 1.075 1060 I CA 1.701 63.079 61.300 0.131 0.000 1.334 1060 I CB -2.240 35.810 38.000 0.083 0.000 1.040 1060 I HN -0.008 nan 8.210 nan 0.000 0.405 1061 A N 0.489 123.348 122.820 0.064 0.000 1.884 1061 A HA -0.254 4.089 4.320 0.038 0.000 0.219 1061 A C 1.923 179.538 177.584 0.053 0.000 1.197 1061 A CA 1.861 53.922 52.037 0.041 0.000 0.637 1061 A CB -1.186 17.832 19.000 0.031 0.000 0.827 1061 A HN 0.434 nan 8.150 nan 0.000 0.450 1062 S N 1.134 116.880 115.700 0.077 0.000 3.064 1062 S HA -0.081 4.412 4.470 0.038 0.000 0.291 1062 S C 1.052 175.700 174.600 0.081 0.000 0.958 1062 S CA 0.206 58.459 58.200 0.089 0.000 1.775 1062 S CB -1.213 62.085 63.200 0.164 0.000 1.466 1062 S HN 0.485 nan 8.310 nan 0.000 0.636 1063 N N 2.815 121.544 118.700 0.050 0.000 2.717 1063 N HA -0.097 4.666 4.740 0.038 0.000 0.197 1063 N C 1.378 176.906 175.510 0.030 0.000 1.215 1063 N CA 0.666 53.736 53.050 0.034 0.000 0.949 1063 N CB -0.364 38.136 38.487 0.022 0.000 0.999 1063 N HN 0.616 nan 8.380 nan 0.000 0.448 1064 S N -0.890 114.838 115.700 0.046 0.000 2.727 1064 S HA 0.061 4.554 4.470 0.038 0.000 0.226 1064 S C 0.619 175.229 174.600 0.017 0.000 0.963 1064 S CA -0.140 58.083 58.200 0.037 0.000 0.950 1064 S CB -0.325 62.913 63.200 0.062 0.000 0.779 1064 S HN 0.158 nan 8.310 nan 0.000 0.532 1065 S N 2.717 118.423 115.700 0.011 0.000 3.305 1065 S HA 0.401 4.894 4.470 0.038 0.000 0.248 1065 S C 0.855 175.422 174.600 -0.056 0.000 1.288 1065 S CA 0.116 58.300 58.200 -0.027 0.000 1.249 1065 S CB -0.947 62.243 63.200 -0.016 0.000 1.116 1065 S HN 0.724 nan 8.310 nan 0.000 0.465 1066 A N 1.479 124.271 122.820 -0.046 0.000 2.582 1066 A HA 0.222 4.565 4.320 0.038 0.000 0.248 1066 A C 1.286 178.816 177.584 -0.090 0.000 1.127 1066 A CA 0.684 52.691 52.037 -0.051 0.000 0.822 1066 A CB -0.207 18.771 19.000 -0.037 0.000 1.069 1066 A HN 0.610 nan 8.150 nan 0.000 0.522 1067 E N -2.087 118.070 120.200 -0.072 0.000 4.223 1067 E HA -0.165 4.208 4.350 0.038 0.000 0.379 1067 E C -0.301 176.264 176.600 -0.059 0.000 0.610 1067 E CA 1.357 57.707 56.400 -0.083 0.000 1.397 1067 E CB -1.475 28.123 29.700 -0.169 0.000 1.803 1067 E HN 0.939 nan 8.360 nan 0.000 0.385 1068 K N -1.056 119.314 120.400 -0.050 0.000 6.703 1068 K HA -0.077 4.266 4.320 0.038 0.000 0.800 1068 K C -0.454 176.137 176.600 -0.015 0.000 2.378 1068 K CA 1.167 57.440 56.287 -0.023 0.000 1.724 1068 K CB -1.887 30.609 32.500 -0.006 0.000 2.267 1068 K HN 0.702 nan 8.250 nan 0.000 0.261 1069 S N 1.304 117.000 115.700 -0.008 0.000 2.569 1069 S HA 0.154 4.647 4.470 0.038 0.000 0.215 1069 S C 0.815 175.422 174.600 0.011 0.000 1.096 1069 S CA 0.108 58.316 58.200 0.013 0.000 1.183 1069 S CB 0.687 63.892 63.200 0.008 0.000 1.324 1069 S HN 0.517 nan 8.310 nan 0.000 0.421 1070 E N 2.076 122.281 120.200 0.008 0.000 2.169 1070 E HA -0.330 4.043 4.350 0.038 0.000 0.225 1070 E C 0.587 177.189 176.600 0.003 0.000 0.849 1070 E CA 2.625 59.028 56.400 0.005 0.000 0.907 1070 E CB -0.352 29.351 29.700 0.005 0.000 0.905 1070 E HN 0.655 nan 8.360 nan 0.000 0.558 1071 D N -0.265 120.136 120.400 0.001 0.000 2.265 1071 D HA -0.140 4.523 4.640 0.038 0.000 0.208 1071 D C 1.804 178.107 176.300 0.004 0.000 0.977 1071 D CA 1.244 55.243 54.000 -0.001 0.000 0.871 1071 D CB -0.247 40.552 40.800 -0.002 0.000 0.925 1071 D HN 0.320 nan 8.370 nan 0.000 0.485 1072 L N -0.111 121.115 121.223 0.004 0.000 2.131 1072 L HA -0.102 4.261 4.340 0.038 0.000 0.210 1072 L C 1.998 178.895 176.870 0.045 0.000 1.092 1072 L CA 1.274 56.123 54.840 0.016 0.000 0.759 1072 L CB -1.419 40.644 42.059 0.006 0.000 0.903 1072 L HN 0.167 nan 8.230 nan 0.000 0.435 1073 I N -1.675 118.908 120.570 0.023 0.000 2.091 1073 I HA -0.232 3.961 4.170 0.038 0.000 0.239 1073 I C 2.324 178.433 176.117 -0.013 0.000 1.061 1073 I CA 1.813 63.123 61.300 0.016 0.000 1.317 1073 I CB -1.420 36.586 38.000 0.009 0.000 1.031 1073 I HN 0.163 nan 8.210 nan 0.000 0.401 1074 V N 1.443 121.329 119.914 -0.047 0.000 2.317 1074 V HA -0.342 3.801 4.120 0.038 0.000 0.251 1074 V C 2.796 178.774 176.094 -0.193 0.000 1.065 1074 V CA 2.655 64.864 62.300 -0.152 0.000 1.049 1074 V CB -1.495 30.211 31.823 -0.195 0.000 0.651 1074 V HN 0.591 nan 8.190 nan 0.000 0.450 1075 H N 0.447 119.413 119.070 -0.174 0.000 2.284 1075 H HA -0.112 4.467 4.556 0.038 0.000 0.304 1075 H C 2.364 177.639 175.328 -0.088 0.000 1.069 1075 H CA 1.958 57.921 56.048 -0.142 0.000 1.327 1075 H CB -0.068 29.641 29.762 -0.088 0.000 1.387 1075 H HN 0.529 nan 8.280 nan 0.000 0.498 1076 E N 0.112 120.417 120.200 0.174 0.000 2.448 1076 E HA -0.136 4.237 4.350 0.038 0.000 0.203 1076 E C 1.771 178.389 176.600 0.030 0.000 1.046 1076 E CA 0.632 57.105 56.400 0.121 0.000 0.871 1076 E CB 0.075 29.832 29.700 0.095 0.000 0.790 1076 E HN 0.516 nan 8.360 nan 0.000 0.545 1077 A N 1.051 123.854 122.820 -0.028 0.000 1.864 1077 A HA -0.053 4.290 4.320 0.038 0.000 0.213 1077 A C 1.820 179.355 177.584 -0.081 0.000 1.266 1077 A CA 0.868 52.878 52.037 -0.045 0.000 0.612 1077 A CB -0.211 18.751 19.000 -0.064 0.000 0.940 1077 A HN 0.091 nan 8.150 nan 0.000 0.463 1078 K N 0.000 120.303 120.400 -0.162 0.000 2.259 1078 K HA -0.287 4.056 4.320 0.038 0.000 0.206 1078 K C 1.847 178.356 176.600 -0.151 0.000 1.044 1078 K CA 1.923 58.101 56.287 -0.181 0.000 0.931 1078 K CB -0.154 32.147 32.500 -0.332 0.000 0.726 1078 K HN 0.670 nan 8.250 nan 0.000 0.467 1079 E N 0.376 120.483 120.200 -0.154 0.000 1.998 1079 E HA -0.181 4.192 4.350 0.038 0.000 0.195 1079 E C 2.179 178.758 176.600 -0.035 0.000 0.994 1079 E CA 1.931 58.279 56.400 -0.086 0.000 0.835 1079 E CB -0.076 29.614 29.700 -0.018 0.000 0.786 1079 E HN 0.514 nan 8.360 nan 0.000 0.467 1080 C N 1.637 120.930 119.300 -0.012 0.000 2.401 1080 C HA -0.077 4.406 4.460 0.038 0.000 0.286 1080 C C 2.489 177.475 174.990 -0.007 0.000 1.332 1080 C CA 0.140 59.159 59.018 0.003 0.000 1.795 1080 C CB -1.402 26.352 27.740 0.023 0.000 1.922 1080 C HN 0.547 nan 8.230 nan 0.000 0.520 1081 I N 2.260 122.818 120.570 -0.019 0.000 2.584 1081 I HA 0.084 4.277 4.170 0.038 0.000 0.255 1081 I C 2.281 178.393 176.117 -0.009 0.000 1.145 1081 I CA 1.950 63.241 61.300 -0.014 0.000 1.462 1081 I CB -0.814 37.179 38.000 -0.011 0.000 1.102 1081 I HN 0.277 nan 8.210 nan 0.000 0.433 1082 A N 0.639 123.450 122.820 -0.016 0.000 2.218 1082 A HA 0.441 4.784 4.320 0.038 0.000 0.209 1082 A C 1.889 179.469 177.584 -0.007 0.000 1.168 1082 A CA 0.697 52.728 52.037 -0.010 0.000 0.804 1082 A CB -0.552 18.436 19.000 -0.019 0.000 0.834 1082 A HN 0.500 nan 8.150 nan 0.000 0.482 1083 A N -0.418 122.398 122.820 -0.006 0.000 2.507 1083 A HA 0.522 4.865 4.320 0.038 0.000 0.270 1083 A C 1.060 178.644 177.584 0.001 0.000 1.318 1083 A CA 0.487 52.523 52.037 -0.001 0.000 0.924 1083 A CB -1.127 17.875 19.000 0.002 0.000 1.061 1083 A HN 1.917 nan 8.150 nan 0.000 0.516 1084 G N -1.542 107.258 108.800 -0.000 0.000 2.767 1084 G HA2 0.499 4.482 3.960 0.038 0.000 0.686 1084 G HA3 0.499 4.482 3.960 0.038 0.000 0.686 1084 G C -0.375 174.525 174.900 -0.001 0.000 1.213 1084 G CA -0.474 44.627 45.100 0.000 0.000 0.803 1084 G HN 2.203 nan 8.290 nan 0.000 0.603 1085 A N 0.900 123.717 122.820 -0.005 0.000 2.585 1085 A HA 0.641 4.984 4.320 0.038 0.000 0.299 1085 A C -0.622 176.950 177.584 -0.020 0.000 1.047 1085 A CA 0.317 52.346 52.037 -0.012 0.000 0.723 1085 A CB 1.271 20.259 19.000 -0.020 0.000 1.275 1085 A HN 1.631 nan 8.150 nan 0.000 0.408 1086 D N 2.109 122.493 120.400 -0.026 0.000 2.608 1086 D HA 0.241 4.904 4.640 0.038 0.000 0.224 1086 D C 1.159 177.425 176.300 -0.058 0.000 1.123 1086 D CA 0.536 54.519 54.000 -0.029 0.000 1.030 1086 D CB 0.502 41.292 40.800 -0.016 0.000 1.093 1086 D HN 0.523 nan 8.370 nan 0.000 0.497 1087 V N 2.844 122.727 119.914 -0.051 0.000 3.025 1087 V HA -0.206 3.937 4.120 0.038 0.000 0.269 1087 V C 0.549 176.605 176.094 -0.063 0.000 1.159 1087 V CA 1.500 63.764 62.300 -0.060 0.000 1.171 1087 V CB -0.409 31.397 31.823 -0.028 0.000 0.762 1087 V HN 0.512 nan 8.190 nan 0.000 0.530 1088 N N -0.102 118.568 118.700 -0.050 0.000 2.416 1088 N HA 0.398 5.161 4.740 0.038 0.000 0.267 1088 N C 0.082 175.583 175.510 -0.015 0.000 1.294 1088 N CA 0.605 53.635 53.050 -0.033 0.000 0.891 1088 N CB 1.038 39.510 38.487 -0.026 0.000 1.238 1088 N HN 0.516 nan 8.380 nan 0.000 0.508 1092 C N 0.136 119.316 119.300 -0.201 0.000 2.304 1092 C HA -0.225 4.258 4.460 0.038 0.000 0.269 1092 C C 1.195 176.111 174.990 -0.122 0.000 1.136 1092 C CA 2.083 61.016 59.018 -0.143 0.000 1.796 1092 C CB -1.345 26.289 27.740 -0.177 0.000 2.017 1092 C HN 0.538 nan 8.230 nan 0.000 0.431 1093 D N 0.394 120.714 120.400 -0.134 0.000 2.504 1093 D HA 0.062 4.725 4.640 0.038 0.000 0.243 1093 D C 0.566 176.822 176.300 -0.074 0.000 1.203 1093 D CA 0.360 54.305 54.000 -0.092 0.000 0.847 1093 D CB -0.628 40.120 40.800 -0.086 0.000 0.973 1093 D HN 0.693 nan 8.370 nan 0.000 0.490 1094 E N 0.300 120.450 120.200 -0.084 0.000 2.539 1094 E HA -0.179 4.194 4.350 0.038 0.000 0.253 1094 E C -0.280 176.281 176.600 -0.065 0.000 1.145 1094 E CA 0.271 56.631 56.400 -0.067 0.000 0.738 1094 E CB -1.001 28.682 29.700 -0.029 0.000 1.308 1094 E HN 0.315 nan 8.360 nan 0.000 0.409 1095 N N 1.081 119.722 118.700 -0.098 0.000 2.422 1095 N HA 0.095 4.858 4.740 0.038 0.000 0.266 1095 N C -0.313 175.200 175.510 0.006 0.000 1.007 1095 N CA 0.154 53.167 53.050 -0.061 0.000 0.941 1095 N CB 1.628 40.062 38.487 -0.087 0.000 1.115 1095 N HN 0.033 nan 8.380 nan 0.000 0.492 1096 T N 2.402 116.989 114.554 0.055 0.000 2.898 1096 T HA 0.174 4.547 4.350 0.038 0.000 0.301 1096 T C -1.324 173.468 174.700 0.153 0.000 1.049 1096 T CA -1.483 60.692 62.100 0.125 0.000 1.095 1096 T CB 0.806 69.693 68.868 0.032 0.000 0.976 1096 T HN 0.268 nan 8.240 nan 0.000 0.539 1097 P HA -0.071 nan 4.420 nan 0.000 0.215 1097 P C 0.855 178.171 177.300 0.025 0.000 1.157 1097 P CA 0.329 63.444 63.100 0.024 0.000 0.874 1097 P CB -0.152 31.428 31.700 -0.200 0.000 0.790 1101 A N 0.363 123.196 122.820 0.023 0.000 1.832 1101 A HA -0.053 4.290 4.320 0.038 0.000 0.214 1101 A C 2.043 179.637 177.584 0.016 0.000 1.200 1101 A CA 2.275 54.323 52.037 0.017 0.000 0.610 1101 A CB -0.787 18.223 19.000 0.015 0.000 0.842 1101 A HN 0.062 nan 8.150 nan 0.000 0.444 1102 V N -0.197 119.728 119.914 0.020 0.000 2.568 1102 V HA -0.224 3.919 4.120 0.038 0.000 0.253 1102 V C 2.477 178.585 176.094 0.024 0.000 1.072 1102 V CA 1.741 64.055 62.300 0.023 0.000 1.084 1102 V CB -0.891 30.950 31.823 0.030 0.000 0.676 1102 V HN 0.462 nan 8.190 nan 0.000 0.469 1103 L N 0.693 121.930 121.223 0.023 0.000 1.994 1103 L HA -0.054 4.309 4.340 0.038 0.000 0.208 1103 L C 2.392 179.274 176.870 0.020 0.000 1.071 1103 L CA 2.387 57.239 54.840 0.021 0.000 0.745 1103 L CB -0.872 41.197 42.059 0.017 0.000 0.892 1103 L HN 0.287 nan 8.230 nan 0.000 0.431 1104 A N -0.580 122.251 122.820 0.019 0.000 2.238 1104 A HA 0.015 4.358 4.320 0.038 0.000 0.208 1104 A C 0.870 178.463 177.584 0.014 0.000 1.177 1104 A CA 0.376 52.424 52.037 0.018 0.000 0.804 1104 A CB -0.427 18.584 19.000 0.019 0.000 0.823 1104 A HN 0.528 nan 8.150 nan 0.000 0.482 1105 R N -1.418 119.091 120.500 0.014 0.000 3.641 1105 R HA -0.207 4.156 4.340 0.038 0.000 0.286 1105 R C -0.100 176.200 176.300 -0.000 0.000 1.153 1105 R CA 1.250 57.357 56.100 0.011 0.000 0.775 1105 R CB -2.408 27.902 30.300 0.017 0.000 1.215 1105 R HN 0.338 nan 8.270 nan 0.000 0.474 1106 R N 2.322 122.820 120.500 -0.003 0.000 4.860 1106 R HA 0.123 4.487 4.340 0.038 0.000 0.191 1106 R C 1.759 178.041 176.300 -0.030 0.000 1.936 1106 R CA 0.296 56.390 56.100 -0.010 0.000 1.609 1106 R CB -0.350 29.948 30.300 -0.004 0.000 1.392 1106 R HN 0.424 nan 8.270 nan 0.000 0.844 1107 R N 0.234 120.703 120.500 -0.051 0.000 2.208 1107 R HA -0.324 4.039 4.340 0.038 0.000 0.262 1107 R C 1.726 177.928 176.300 -0.163 0.000 1.166 1107 R CA 2.425 58.451 56.100 -0.124 0.000 0.987 1107 R CB -0.142 30.084 30.300 -0.123 0.000 0.887 1107 R HN 0.441 nan 8.270 nan 0.000 0.459 1108 R N -0.082 120.377 120.500 -0.068 0.000 2.070 1108 R HA -0.155 4.209 4.340 0.038 0.000 0.227 1108 R C 2.299 178.651 176.300 0.086 0.000 1.147 1108 R CA 1.708 57.816 56.100 0.013 0.000 0.924 1108 R CB -0.621 29.708 30.300 0.048 0.000 0.827 1108 R HN 0.300 nan 8.270 nan 0.000 0.431 1109 L N 0.993 122.237 121.223 0.035 0.000 2.103 1109 L HA -0.218 4.145 4.340 0.038 0.000 0.215 1109 L C 1.988 178.894 176.870 0.061 0.000 1.080 1109 L CA 1.731 56.586 54.840 0.025 0.000 0.764 1109 L CB -0.464 41.590 42.059 -0.009 0.000 0.890 1109 L HN 0.157 nan 8.230 nan 0.000 0.435 1110 V N -0.064 119.858 119.914 0.013 0.000 2.237 1110 V HA -0.297 3.846 4.120 0.038 0.000 0.245 1110 V C 2.815 178.928 176.094 0.031 0.000 1.046 1110 V CA 1.796 64.099 62.300 0.005 0.000 1.007 1110 V CB -1.594 30.201 31.823 -0.047 0.000 0.638 1110 V HN 0.649 nan 8.190 nan 0.000 0.445 1111 A N -0.661 122.111 122.820 -0.081 0.000 1.909 1111 A HA -0.332 4.011 4.320 0.038 0.000 0.221 1111 A C 2.078 179.703 177.584 0.068 0.000 1.223 1111 A CA 2.792 54.794 52.037 -0.058 0.000 0.658 1111 A CB -1.054 17.823 19.000 -0.206 0.000 0.831 1111 A HN 0.600 nan 8.150 nan 0.000 0.462 1112 Y N -0.892 119.406 120.300 -0.004 0.000 2.133 1112 Y HA -0.013 4.561 4.550 0.039 0.000 0.287 1112 Y C 1.542 177.448 175.900 0.010 0.000 1.134 1112 Y CA 0.677 58.781 58.100 0.007 0.000 1.133 1112 Y CB -0.717 37.734 38.460 -0.014 0.000 0.987 1112 Y HN 0.187 nan 8.280 nan 0.000 0.502 1116 A N 1.086 123.929 122.820 0.038 0.000 2.261 1116 A HA 0.368 4.711 4.320 0.038 0.000 0.208 1116 A C 1.165 178.758 177.584 0.015 0.000 1.223 1116 A CA 1.178 53.233 52.037 0.030 0.000 0.833 1116 A CB -0.619 18.404 19.000 0.039 0.000 0.830 1116 A HN 0.736 nan 8.150 nan 0.000 0.483 1117 G N -2.166 106.642 108.800 0.013 0.000 2.132 1117 G HA2 0.114 4.097 3.960 0.038 0.000 0.228 1117 G HA3 0.114 4.097 3.960 0.038 0.000 0.228 1117 G C 0.328 175.230 174.900 0.003 0.000 1.000 1117 G CA 0.207 45.310 45.100 0.005 0.000 0.693 1117 G HN 1.591 nan 8.290 nan 0.000 0.515 1118 A N -0.139 122.687 122.820 0.010 0.000 2.388 1118 A HA 0.564 4.907 4.320 0.038 0.000 0.257 1118 A C 0.159 177.747 177.584 0.007 0.000 1.095 1118 A CA 0.219 52.260 52.037 0.006 0.000 0.791 1118 A CB 0.636 19.643 19.000 0.013 0.000 1.029 1118 A HN 0.322 nan 8.150 nan 0.000 0.489 1119 D N 2.652 123.051 120.400 -0.002 0.000 2.280 1119 D HA 0.337 5.000 4.640 0.038 0.000 0.236 1119 D C -1.499 174.801 176.300 -0.000 0.000 1.082 1119 D CA -1.772 52.226 54.000 -0.004 0.000 0.834 1119 D CB 1.691 42.482 40.800 -0.016 0.000 1.100 1119 D HN 0.239 nan 8.370 nan 0.000 0.486 1120 P HA -0.124 nan 4.420 nan 0.000 0.212 1120 P C 1.382 178.687 177.300 0.008 0.000 1.180 1120 P CA 0.891 63.999 63.100 0.015 0.000 0.902 1120 P CB 0.110 31.822 31.700 0.020 0.000 0.778 1121 T N 1.446 116.003 114.554 0.005 0.000 2.374 1121 T HA -0.252 4.121 4.350 0.038 0.000 0.217 1121 T C 1.144 175.863 174.700 0.031 0.000 1.488 1121 T CA 1.606 63.718 62.100 0.020 0.000 1.061 1121 T CB -1.546 67.331 68.868 0.014 0.000 0.819 1121 T HN 0.125 nan 8.240 nan 0.000 0.445 1122 I N 2.917 123.462 120.570 -0.043 0.000 3.508 1122 I HA -0.162 4.031 4.170 0.038 0.000 0.330 1122 I C 0.509 176.542 176.117 -0.141 0.000 1.258 1122 I CA 0.196 61.392 61.300 -0.174 0.000 1.416 1122 I CB -0.617 37.292 38.000 -0.152 0.000 1.396 1122 I HN 0.398 nan 8.210 nan 0.000 0.485 1123 Y N 5.925 126.235 120.300 0.017 0.000 2.295 1123 Y HA 0.391 4.963 4.550 0.037 0.000 0.331 1123 Y C 0.610 176.519 175.900 0.014 0.000 1.311 1123 Y CA -1.341 56.775 58.100 0.026 0.000 1.430 1123 Y CB 0.187 38.671 38.460 0.041 0.000 1.339 1123 Y HN 0.604 nan 8.280 nan 0.000 0.552 1124 N N -0.046 118.793 118.700 0.232 0.000 2.645 1124 N HA 0.228 4.991 4.740 0.038 0.000 0.308 1124 N C 0.305 175.921 175.510 0.177 0.000 1.335 1124 N CA -0.584 52.539 53.050 0.122 0.000 0.909 1124 N CB 0.254 38.774 38.487 0.056 0.000 1.109 1124 N HN 0.654 nan 8.380 nan 0.000 0.555 1125 K N -0.887 119.559 120.400 0.077 0.000 2.209 1125 K HA 0.068 4.411 4.320 0.038 0.000 0.204 1125 K C 0.592 177.221 176.600 0.049 0.000 1.048 1125 K CA 0.835 57.158 56.287 0.061 0.000 0.940 1125 K CB -0.162 32.346 32.500 0.013 0.000 0.729 1125 K HN 0.357 nan 8.250 nan 0.000 0.451 1126 S N 0.993 116.715 115.700 0.036 0.000 2.763 1126 S HA 0.039 4.532 4.470 0.038 0.000 0.237 1126 S C -0.634 173.938 174.600 -0.048 0.000 0.966 1126 S CA 0.045 58.235 58.200 -0.016 0.000 1.017 1126 S CB -0.317 62.864 63.200 -0.030 0.000 0.780 1126 S HN 0.218 nan 8.310 nan 0.000 0.476 1127 E N 0.973 121.168 120.200 -0.008 0.000 2.216 1127 E HA -0.252 4.121 4.350 0.038 0.000 0.219 1127 E C 0.108 176.614 176.600 -0.157 0.000 1.317 1127 E CA 0.502 56.783 56.400 -0.199 0.000 0.716 1127 E CB -0.704 28.804 29.700 -0.319 0.000 1.135 1127 E HN 0.412 nan 8.360 nan 0.000 0.359 1128 R N 0.563 121.105 120.500 0.069 0.000 2.393 1128 R HA 0.241 4.604 4.340 0.038 0.000 0.315 1128 R C 0.395 176.920 176.300 0.375 0.000 0.952 1128 R CA -0.030 56.194 56.100 0.207 0.000 0.842 1128 R CB 1.221 31.566 30.300 0.076 0.000 1.163 1128 R HN 0.196 nan 8.270 nan 0.000 0.450 1129 S N 2.343 118.337 115.700 0.491 0.000 2.650 1129 S HA 0.105 4.598 4.470 0.038 0.000 0.251 1129 S C 1.259 175.893 174.600 0.056 0.000 1.325 1129 S CA 0.045 58.315 58.200 0.116 0.000 0.967 1129 S CB 0.978 64.058 63.200 -0.200 0.000 1.000 1129 S HN 0.686 nan 8.310 nan 0.000 0.584 1130 A N -0.160 122.659 122.820 -0.001 0.000 1.930 1130 A HA 0.127 4.470 4.320 0.038 0.000 0.215 1130 A C 2.087 179.659 177.584 -0.020 0.000 1.176 1130 A CA 1.047 53.091 52.037 0.012 0.000 0.632 1130 A CB -1.047 17.961 19.000 0.015 0.000 0.819 1130 A HN 0.834 nan 8.150 nan 0.000 0.445 1131 L N -0.340 120.824 121.223 -0.099 0.000 2.127 1131 L HA -0.192 4.171 4.340 0.038 0.000 0.211 1131 L C 2.304 179.115 176.870 -0.098 0.000 1.089 1131 L CA 1.969 56.738 54.840 -0.119 0.000 0.757 1131 L CB -0.712 41.239 42.059 -0.180 0.000 0.899 1131 L HN 0.491 nan 8.230 nan 0.000 0.434 1132 H N -0.868 118.197 119.070 -0.008 0.000 2.267 1132 H HA -0.139 4.439 4.556 0.038 0.000 0.297 1132 H C 2.241 177.561 175.328 -0.013 0.000 1.080 1132 H CA 1.698 57.733 56.048 -0.023 0.000 1.278 1132 H CB -0.364 29.377 29.762 -0.035 0.000 1.365 1132 H HN 0.365 nan 8.280 nan 0.000 0.489 1133 Q N 0.548 120.424 119.800 0.126 0.000 2.096 1133 Q HA -0.136 4.227 4.340 0.038 0.000 0.208 1133 Q C 2.500 178.531 176.000 0.051 0.000 0.993 1133 Q CA 1.397 57.243 55.803 0.071 0.000 0.862 1133 Q CB -0.707 28.066 28.738 0.057 0.000 0.915 1133 Q HN 0.467 nan 8.270 nan 0.000 0.416 1134 A N 0.985 123.829 122.820 0.040 0.000 1.859 1134 A HA -0.241 4.102 4.320 0.038 0.000 0.218 1134 A C 2.337 179.942 177.584 0.034 0.000 1.209 1134 A CA 2.926 54.983 52.037 0.034 0.000 0.639 1134 A CB -1.198 17.815 19.000 0.021 0.000 0.835 1134 A HN 0.435 nan 8.150 nan 0.000 0.450 1135 A N -0.467 122.370 122.820 0.029 0.000 1.917 1135 A HA 0.061 4.404 4.320 0.038 0.000 0.219 1135 A C 2.560 180.171 177.584 0.044 0.000 1.182 1135 A CA 2.741 54.798 52.037 0.033 0.000 0.633 1135 A CB -1.292 17.733 19.000 0.041 0.000 0.819 1135 A HN 1.428 nan 8.150 nan 0.000 0.448 1136 A N 0.889 123.740 122.820 0.050 0.000 1.940 1136 A HA -0.249 4.094 4.320 0.038 0.000 0.221 1136 A C 1.202 178.810 177.584 0.039 0.000 1.190 1136 A CA 2.132 54.193 52.037 0.039 0.000 0.647 1136 A CB -0.756 18.266 19.000 0.036 0.000 0.821 1136 A HN 0.814 nan 8.150 nan 0.000 0.457 1137 N N -0.973 117.751 118.700 0.039 0.000 2.541 1137 N HA 0.171 4.934 4.740 0.038 0.000 0.297 1137 N C -0.245 175.291 175.510 0.044 0.000 1.503 1137 N CA -0.125 52.949 53.050 0.038 0.000 0.919 1137 N CB 0.179 38.687 38.487 0.034 0.000 1.305 1137 N HN 0.407 nan 8.380 nan 0.000 0.501 1138 R N -0.344 120.183 120.500 0.045 0.000 1.830 1138 R HA -0.243 4.120 4.340 0.038 0.000 0.199 1138 R C -1.199 175.146 176.300 0.074 0.000 0.627 1138 R CA 0.658 56.789 56.100 0.051 0.000 0.432 1138 R CB -1.829 28.501 30.300 0.050 0.000 1.536 1138 R HN 0.402 nan 8.270 nan 0.000 0.561 1139 D N 2.214 122.660 120.400 0.078 0.000 2.518 1139 D HA 0.085 4.748 4.640 0.038 0.000 0.230 1139 D C 0.966 177.366 176.300 0.168 0.000 1.138 1139 D CA -1.000 53.063 54.000 0.105 0.000 0.964 1139 D CB -0.072 40.773 40.800 0.075 0.000 1.011 1139 D HN 0.249 nan 8.370 nan 0.000 0.517 1140 F N 3.473 123.433 119.950 0.017 0.000 2.132 1140 F HA -0.205 4.345 4.527 0.037 0.000 0.294 1140 F C 1.586 177.403 175.800 0.028 0.000 1.157 1140 F CA 2.302 60.312 58.000 0.017 0.000 1.258 1140 F CB -1.031 37.975 39.000 0.010 0.000 0.927 1140 F HN 0.300 nan 8.300 nan 0.000 0.535 1148 N N -0.630 117.994 118.700 -0.126 0.000 2.193 1148 N HA 0.108 4.871 4.740 0.038 0.000 0.210 1148 N C 0.619 176.064 175.510 -0.109 0.000 1.215 1148 N CA 0.194 53.162 53.050 -0.137 0.000 0.901 1148 N CB 1.430 39.783 38.487 -0.222 0.000 1.060 1148 N HN 0.343 nan 8.380 nan 0.000 0.508 1149 S N 0.043 115.688 115.700 -0.092 0.000 2.523 1149 S HA 0.234 4.727 4.470 0.038 0.000 0.275 1149 S C 1.305 175.875 174.600 -0.050 0.000 1.281 1149 S CA -0.374 57.788 58.200 -0.064 0.000 1.050 1149 S CB 1.768 64.941 63.200 -0.046 0.000 0.937 1149 S HN -0.030 nan 8.310 nan 0.000 0.492 1150 T N 2.813 117.341 114.554 -0.042 0.000 2.665 1150 T HA -0.164 4.209 4.350 0.038 0.000 0.268 1150 T C 1.674 176.355 174.700 -0.031 0.000 1.035 1150 T CA 1.761 63.840 62.100 -0.035 0.000 1.151 1150 T CB -0.348 68.503 68.868 -0.029 0.000 0.862 1150 T HN 0.742 nan 8.240 nan 0.000 0.438 1151 K N 0.357 120.741 120.400 -0.026 0.000 2.152 1151 K HA -0.042 4.301 4.320 0.038 0.000 0.206 1151 K C 2.175 178.761 176.600 -0.024 0.000 1.048 1151 K CA 0.700 56.975 56.287 -0.020 0.000 0.933 1151 K CB -0.209 32.283 32.500 -0.014 0.000 0.721 1151 K HN 0.175 nan 8.250 nan 0.000 0.447 1152 L N 1.302 122.507 121.223 -0.031 0.000 2.005 1152 L HA -0.152 4.211 4.340 0.038 0.000 0.207 1152 L C 1.542 178.383 176.870 -0.050 0.000 1.072 1152 L CA 1.907 56.724 54.840 -0.038 0.000 0.744 1152 L CB -0.617 41.419 42.059 -0.039 0.000 0.895 1152 L HN 0.044 nan 8.230 nan 0.000 0.433 1153 K N 0.043 120.413 120.400 -0.049 0.000 2.218 1153 K HA -0.131 4.212 4.320 0.038 0.000 0.205 1153 K C 1.983 178.551 176.600 -0.053 0.000 1.046 1153 K CA 1.137 57.392 56.287 -0.053 0.000 0.933 1153 K CB -0.768 31.704 32.500 -0.047 0.000 0.728 1153 K HN 0.533 nan 8.250 nan 0.000 0.454 1154 G N 1.280 110.055 108.800 -0.043 0.000 2.459 1154 G HA2 -0.246 3.737 3.960 0.038 0.000 0.217 1154 G HA3 -0.246 3.737 3.960 0.038 0.000 0.217 1154 G C 0.476 175.348 174.900 -0.046 0.000 1.183 1154 G CA 1.039 46.117 45.100 -0.038 0.000 0.776 1154 G HN 0.257 nan 8.290 nan 0.000 0.552 1155 D N 0.581 120.954 120.400 -0.044 0.000 2.870 1155 D HA 0.196 4.859 4.640 0.038 0.000 0.241 1155 D C 1.814 178.059 176.300 -0.090 0.000 1.234 1155 D CA -0.289 53.680 54.000 -0.051 0.000 0.844 1155 D CB 0.300 41.085 40.800 -0.025 0.000 1.051 1155 D HN 0.105 nan 8.370 nan 0.000 0.469 1156 I N 0.698 121.209 120.570 -0.098 0.000 2.252 1156 I HA -0.156 4.037 4.170 0.038 0.000 0.245 1156 I C 1.885 177.925 176.117 -0.128 0.000 1.102 1156 I CA 1.219 62.451 61.300 -0.113 0.000 1.385 1156 I CB -0.075 37.865 38.000 -0.100 0.000 1.064 1156 I HN 0.142 nan 8.210 nan 0.000 0.414 1157 E N 0.445 120.542 120.200 -0.171 0.000 2.230 1157 E HA -0.088 4.285 4.350 0.038 0.000 0.192 1157 E C 0.738 177.274 176.600 -0.107 0.000 0.987 1157 E CA -0.063 56.182 56.400 -0.260 0.000 0.841 1157 E CB -0.227 29.129 29.700 -0.574 0.000 0.783 1157 E HN 0.388 nan 8.360 nan 0.000 0.481 1158 E N 1.694 121.864 120.200 -0.050 0.000 2.760 1158 E HA -0.092 4.281 4.350 0.038 0.000 0.268 1158 E C -0.282 176.394 176.600 0.126 0.000 0.935 1158 E CA 0.153 56.571 56.400 0.030 0.000 0.960 1158 E CB 0.285 29.997 29.700 0.021 0.000 0.931 1158 E HN -0.039 nan 8.360 nan 0.000 0.483 1159 L N 2.088 123.347 121.223 0.060 0.000 2.334 1159 L HA 0.533 4.896 4.340 0.038 0.000 0.276 1159 L C 0.190 176.895 176.870 -0.275 0.000 1.014 1159 L CA -1.129 53.681 54.840 -0.050 0.000 0.815 1159 L CB 0.760 42.790 42.059 -0.049 0.000 1.268 1159 L HN 0.577 nan 8.230 nan 0.000 0.428 1160 D N 2.646 122.725 120.400 -0.536 0.000 2.223 1160 D HA -0.075 4.588 4.640 0.038 0.000 0.250 1160 D C 1.061 177.027 176.300 -0.556 0.000 1.287 1160 D CA -0.030 53.622 54.000 -0.580 0.000 0.977 1160 D CB 0.657 41.027 40.800 -0.717 0.000 1.177 1160 D HN 0.704 nan 8.370 nan 0.000 0.536 1161 R N -0.800 119.441 120.500 -0.432 0.000 2.200 1161 R HA -0.127 4.236 4.340 0.038 0.000 0.234 1161 R C 0.351 176.399 176.300 -0.420 0.000 1.127 1161 R CA 1.374 57.247 56.100 -0.378 0.000 0.989 1161 R CB -0.319 29.863 30.300 -0.195 0.000 0.869 1161 R HN 0.523 nan 8.270 nan 0.000 0.459 1162 N N -0.378 118.088 118.700 -0.390 0.000 2.328 1162 N HA 0.203 4.966 4.740 0.038 0.000 0.247 1162 N C -0.162 175.173 175.510 -0.292 0.000 1.165 1162 N CA 0.243 53.133 53.050 -0.267 0.000 0.873 1162 N CB 1.545 39.910 38.487 -0.204 0.000 1.125 1162 N HN 0.305 nan 8.380 nan 0.000 0.513 1166 A N 0.663 123.557 122.820 0.122 0.000 1.823 1166 A HA 0.414 4.757 4.320 0.038 0.000 0.214 1166 A C 1.083 178.707 177.584 0.066 0.000 1.227 1166 A CA 1.600 53.677 52.037 0.066 0.000 0.616 1166 A CB -1.703 17.291 19.000 -0.009 0.000 0.874 1166 A HN 0.885 nan 8.150 nan 0.000 0.455 1170 V N 2.315 122.268 119.914 0.066 0.000 2.216 1170 V HA -0.279 3.864 4.120 0.038 0.000 0.242 1170 V C 2.851 179.005 176.094 0.099 0.000 1.042 1170 V CA 2.887 65.228 62.300 0.068 0.000 0.991 1170 V CB -0.801 31.053 31.823 0.052 0.000 0.633 1170 V HN 0.526 nan 8.190 nan 0.000 0.449 1171 A N -0.800 122.100 122.820 0.132 0.000 2.054 1171 A HA -0.367 3.976 4.320 0.038 0.000 0.223 1171 A C 2.038 179.726 177.584 0.173 0.000 1.169 1171 A CA 2.651 54.786 52.037 0.164 0.000 0.655 1171 A CB -0.997 18.131 19.000 0.213 0.000 0.812 1171 A HN 0.845 nan 8.150 nan 0.000 0.462 1172 H N -0.643 118.474 119.070 0.079 0.000 2.462 1172 H HA 0.081 4.660 4.556 0.037 0.000 0.292 1172 H C -0.157 175.201 175.328 0.050 0.000 1.049 1172 H CA 1.223 57.309 56.048 0.063 0.000 1.334 1172 H CB -0.071 29.654 29.762 -0.062 0.000 1.404 1172 H HN 0.493 nan 8.280 nan 0.000 0.544 1173 N N 0.488 119.177 118.700 -0.018 0.000 2.321 1173 N HA 0.171 4.934 4.740 0.038 0.000 0.299 1173 N C -0.837 174.666 175.510 -0.011 0.000 1.048 1173 N CA -0.662 52.357 53.050 -0.051 0.000 0.836 1173 N CB 2.112 40.608 38.487 0.014 0.000 1.269 1173 N HN 0.340 nan 8.380 nan 0.000 0.486 1174 E N 0.606 120.794 120.200 -0.019 0.000 2.602 1174 E HA 0.721 5.094 4.350 0.038 0.000 0.255 1174 E C 0.132 176.743 176.600 0.018 0.000 1.268 1174 E CA -0.538 55.865 56.400 0.006 0.000 1.007 1174 E CB 0.608 30.308 29.700 0.000 0.000 1.208 1174 E HN 0.653 nan 8.360 nan 0.000 0.584 1175 G N -0.218 108.596 108.800 0.024 0.000 2.347 1175 G HA2 -0.087 3.896 3.960 0.038 0.000 0.341 1175 G HA3 -0.087 3.896 3.960 0.038 0.000 0.341 1175 G C -0.409 174.512 174.900 0.035 0.000 1.287 1175 G CA -0.112 45.006 45.100 0.029 0.000 0.984 1175 G HN 0.518 nan 8.290 nan 0.000 0.526 1176 R N -0.701 119.823 120.500 0.040 0.000 2.223 1176 R HA 0.335 4.698 4.340 0.038 0.000 0.198 1176 R C 1.267 177.611 176.300 0.073 0.000 0.984 1176 R CA 1.585 57.710 56.100 0.042 0.000 1.018 1176 R CB -0.044 30.273 30.300 0.029 0.000 0.945 1176 R HN 0.355 nan 8.270 nan 0.000 0.479 1177 D N 0.507 120.976 120.400 0.115 0.000 2.213 1177 D HA -0.042 4.621 4.640 0.038 0.000 0.205 1177 D C 1.351 177.747 176.300 0.159 0.000 0.961 1177 D CA 0.615 54.766 54.000 0.251 0.000 0.853 1177 D CB 0.142 41.158 40.800 0.360 0.000 0.967 1177 D HN 0.073 nan 8.370 nan 0.000 0.496 1178 Q N 0.975 120.821 119.800 0.076 0.000 1.954 1178 Q HA -0.179 4.184 4.340 0.038 0.000 0.215 1178 Q C 2.151 178.135 176.000 -0.026 0.000 1.026 1178 Q CA 1.211 57.026 55.803 0.020 0.000 0.881 1178 Q CB -1.084 27.673 28.738 0.033 0.000 0.977 1178 Q HN 0.156 nan 8.270 nan 0.000 0.416 1179 V N -0.332 119.567 119.914 -0.025 0.000 2.909 1179 V HA -0.278 3.865 4.120 0.038 0.000 0.265 1179 V C 1.412 177.367 176.094 -0.231 0.000 1.128 1179 V CA 2.134 64.365 62.300 -0.115 0.000 1.149 1179 V CB -0.594 31.185 31.823 -0.073 0.000 0.725 1179 V HN 0.474 nan 8.190 nan 0.000 0.511 1180 A N -1.642 121.113 122.820 -0.108 0.000 1.984 1180 A HA 0.053 4.396 4.320 0.038 0.000 0.203 1180 A C 2.320 179.759 177.584 -0.242 0.000 1.292 1180 A CA 1.098 53.084 52.037 -0.087 0.000 0.782 1180 A CB -0.412 18.709 19.000 0.202 0.000 0.924 1180 A HN 0.497 nan 8.150 nan 0.000 0.475 1181 S N 0.219 115.722 115.700 -0.328 0.000 2.420 1181 S HA -0.129 4.364 4.470 0.038 0.000 0.237 1181 S C 1.991 176.429 174.600 -0.271 0.000 1.023 1181 S CA 1.793 59.692 58.200 -0.502 0.000 0.991 1181 S CB -0.380 62.635 63.200 -0.307 0.000 0.792 1181 S HN 0.769 nan 8.310 nan 0.000 0.488 1182 A N 1.336 124.052 122.820 -0.173 0.000 1.832 1182 A HA 0.045 4.388 4.320 0.038 0.000 0.214 1182 A C 2.035 179.579 177.584 -0.066 0.000 1.204 1182 A CA 1.313 53.311 52.037 -0.066 0.000 0.606 1182 A CB -0.738 18.264 19.000 0.004 0.000 0.849 1182 A HN 0.541 nan 8.150 nan 0.000 0.445 1183 K N -0.451 119.821 120.400 -0.214 0.000 2.189 1183 K HA -0.200 4.143 4.320 0.038 0.000 0.207 1183 K C 1.919 178.492 176.600 -0.044 0.000 1.046 1183 K CA 1.403 57.616 56.287 -0.123 0.000 0.928 1183 K CB -0.414 31.970 32.500 -0.194 0.000 0.720 1183 K HN 0.437 nan 8.250 nan 0.000 0.458 1184 L N 1.383 122.540 121.223 -0.110 0.000 1.948 1184 L HA -0.195 4.168 4.340 0.038 0.000 0.212 1184 L C 2.092 178.924 176.870 -0.064 0.000 1.074 1184 L CA 1.657 56.432 54.840 -0.108 0.000 0.753 1184 L CB -1.007 40.906 42.059 -0.244 0.000 0.888 1184 L HN 0.222 nan 8.230 nan 0.000 0.432 1185 L N -0.448 120.732 121.223 -0.070 0.000 2.021 1185 L HA -0.257 4.106 4.340 0.038 0.000 0.215 1185 L C 2.792 179.659 176.870 -0.005 0.000 1.074 1185 L CA 1.606 56.422 54.840 -0.040 0.000 0.760 1185 L CB -0.923 41.118 42.059 -0.030 0.000 0.889 1185 L HN 0.323 nan 8.230 nan 0.000 0.433 1186 V N -0.139 119.797 119.914 0.036 0.000 2.407 1186 V HA -0.279 3.864 4.120 0.038 0.000 0.248 1186 V C 2.436 178.553 176.094 0.037 0.000 1.055 1186 V CA 2.348 64.683 62.300 0.058 0.000 1.049 1186 V CB -0.126 31.777 31.823 0.133 0.000 0.662 1186 V HN 0.642 nan 8.190 nan 0.000 0.455 1187 E N 0.042 120.260 120.200 0.029 0.000 2.046 1187 E HA -0.180 4.193 4.350 0.038 0.000 0.190 1187 E C 2.243 178.843 176.600 0.000 0.000 0.982 1187 E CA 1.312 57.723 56.400 0.018 0.000 0.800 1187 E CB -0.390 29.319 29.700 0.015 0.000 0.756 1187 E HN 0.396 nan 8.360 nan 0.000 0.449 1188 K N -0.229 120.162 120.400 -0.014 0.000 2.059 1188 K HA -0.087 4.256 4.320 0.038 0.000 0.212 1188 K C 1.060 177.645 176.600 -0.025 0.000 1.050 1188 K CA 1.608 57.879 56.287 -0.025 0.000 0.927 1188 K CB -0.456 32.020 32.500 -0.040 0.000 0.714 1188 K HN 0.366 nan 8.250 nan 0.000 0.447 1189 G N -0.885 107.900 108.800 -0.024 0.000 3.181 1189 G HA2 0.274 4.257 3.960 0.038 0.000 0.230 1189 G HA3 0.274 4.257 3.960 0.038 0.000 0.230 1189 G C -0.870 174.007 174.900 -0.039 0.000 2.154 1189 G CA -0.069 45.014 45.100 -0.027 0.000 1.020 1189 G HN 0.414 nan 8.290 nan 0.000 0.494 1190 A N 0.657 123.459 122.820 -0.029 0.000 2.356 1190 A HA 0.818 5.161 4.320 0.038 0.000 0.310 1190 A C 0.087 177.665 177.584 -0.010 0.000 1.075 1190 A CA -0.716 51.297 52.037 -0.041 0.000 0.746 1190 A CB 1.261 20.237 19.000 -0.040 0.000 1.221 1190 A HN 0.250 nan 8.150 nan 0.000 0.443 1191 K N 1.576 121.967 120.400 -0.015 0.000 2.350 1191 K HA 0.246 4.589 4.320 0.038 0.000 0.279 1191 K C 0.887 177.521 176.600 0.057 0.000 1.027 1191 K CA -0.382 55.922 56.287 0.028 0.000 0.969 1191 K CB 1.205 33.737 32.500 0.053 0.000 0.954 1191 K HN 0.430 nan 8.250 nan 0.000 0.474 1192 V N 1.262 121.205 119.914 0.048 0.000 2.379 1192 V HA -0.166 3.978 4.120 0.038 0.000 0.245 1192 V C 0.401 176.543 176.094 0.080 0.000 1.044 1192 V CA 1.520 63.849 62.300 0.048 0.000 1.036 1192 V CB -0.215 31.601 31.823 -0.012 0.000 0.664 1192 V HN 0.715 nan 8.190 nan 0.000 0.453 1193 D N -0.066 120.381 120.400 0.079 0.000 2.524 1193 D HA 0.282 4.945 4.640 0.038 0.000 0.222 1193 D C -1.019 175.375 176.300 0.157 0.000 1.142 1193 D CA -0.068 53.987 54.000 0.092 0.000 0.973 1193 D CB 0.293 41.119 40.800 0.044 0.000 1.025 1193 D HN 0.414 nan 8.370 nan 0.000 0.519 1194 Y N 2.117 122.443 120.300 0.043 0.000 2.331 1194 Y HA 0.189 4.762 4.550 0.038 0.000 0.334 1194 Y C 0.483 176.416 175.900 0.054 0.000 0.960 1194 Y CA -0.961 57.165 58.100 0.042 0.000 1.130 1194 Y CB 1.333 39.817 38.460 0.040 0.000 1.164 1194 Y HN 0.051 nan 8.280 nan 0.000 0.458 1195 D N 2.277 122.394 120.400 -0.473 0.000 2.360 1195 D HA 0.213 4.876 4.640 0.038 0.000 0.210 1195 D C 1.437 177.477 176.300 -0.433 0.000 1.047 1195 D CA 0.779 54.576 54.000 -0.338 0.000 0.854 1195 D CB 0.529 41.203 40.800 -0.210 0.000 0.936 1195 D HN 0.911 nan 8.370 nan 0.000 0.514 1196 G N 0.055 108.302 108.800 -0.921 0.000 2.205 1196 G HA2 -0.182 3.801 3.960 0.038 0.000 0.180 1196 G HA3 -0.182 3.801 3.960 0.038 0.000 0.180 1196 G C 1.285 175.993 174.900 -0.321 0.000 1.004 1196 G CA 0.355 45.196 45.100 -0.432 0.000 0.670 1196 G HN 0.597 nan 8.290 nan 0.000 0.496 1197 A N 1.135 123.672 122.820 -0.471 0.000 1.900 1197 A HA 0.043 4.386 4.320 0.038 0.000 0.225 1197 A C 2.740 180.321 177.584 -0.004 0.000 1.414 1197 A CA 3.548 55.477 52.037 -0.180 0.000 0.702 1197 A CB -1.226 17.685 19.000 -0.148 0.000 0.845 1197 A HN 2.053 nan 8.150 nan 0.000 0.478 1198 A N -2.441 120.465 122.820 0.143 0.000 2.292 1198 A HA -0.023 4.320 4.320 0.038 0.000 0.205 1198 A C 1.801 179.452 177.584 0.111 0.000 1.243 1198 A CA 1.369 53.501 52.037 0.157 0.000 0.783 1198 A CB -0.362 18.772 19.000 0.224 0.000 0.760 1198 A HN 0.439 nan 8.150 nan 0.000 0.498 1199 R N -1.756 118.787 120.500 0.073 0.000 2.539 1199 R HA 0.138 4.501 4.340 0.038 0.000 0.342 1199 R C 1.053 177.364 176.300 0.018 0.000 0.941 1199 R CA 0.055 56.195 56.100 0.067 0.000 1.146 1199 R CB -0.158 30.216 30.300 0.124 0.000 1.541 1199 R HN 0.493 nan 8.270 nan 0.000 0.525 1200 K N 1.203 121.596 120.400 -0.012 0.000 2.242 1200 K HA -0.202 4.141 4.320 0.038 0.000 0.206 1200 K C 0.900 177.482 176.600 -0.029 0.000 1.045 1200 K CA 1.630 57.898 56.287 -0.032 0.000 0.930 1200 K CB -0.126 32.351 32.500 -0.038 0.000 0.726 1200 K HN 0.134 nan 8.250 nan 0.000 0.462 1201 D N -0.255 120.136 120.400 -0.015 0.000 1.998 1201 D HA -0.097 4.566 4.640 0.038 0.000 0.237 1201 D C 1.115 177.392 176.300 -0.039 0.000 1.289 1201 D CA 0.593 54.582 54.000 -0.017 0.000 0.939 1201 D CB 0.254 41.054 40.800 -0.000 0.000 1.437 1201 D HN -0.111 nan 8.370 nan 0.000 0.544 1202 S N -0.933 114.741 115.700 -0.043 0.000 2.438 1202 S HA -0.229 4.264 4.470 0.038 0.000 0.288 1202 S C -0.259 174.260 174.600 -0.135 0.000 1.264 1202 S CA 1.375 59.529 58.200 -0.076 0.000 2.096 1202 S CB -0.740 62.422 63.200 -0.064 0.000 0.979 1202 S HN 0.548 nan 8.310 nan 0.000 0.376 1203 E N 1.587 121.683 120.200 -0.174 0.000 2.249 1203 E HA -0.178 4.195 4.350 0.038 0.000 0.335 1203 E C -0.353 175.926 176.600 -0.535 0.000 0.669 1203 E CA 0.380 56.540 56.400 -0.399 0.000 1.245 1203 E CB -0.148 29.393 29.700 -0.266 0.000 0.550 1203 E HN 0.281 nan 8.360 nan 0.000 0.426 1204 K N 3.458 123.507 120.400 -0.585 0.000 2.597 1204 K HA -0.064 4.279 4.320 0.038 0.000 0.228 1204 K C -0.774 175.589 176.600 -0.396 0.000 1.138 1204 K CA 0.635 56.680 56.287 -0.404 0.000 1.185 1204 K CB -0.236 32.085 32.500 -0.298 0.000 1.195 1204 K HN 0.332 nan 8.250 nan 0.000 0.237 1205 Y N 0.123 120.397 120.300 -0.043 0.000 2.425 1205 Y HA 0.464 5.037 4.550 0.038 0.000 0.344 1205 Y C 0.314 176.184 175.900 -0.050 0.000 0.969 1205 Y CA -1.265 56.809 58.100 -0.044 0.000 1.052 1205 Y CB 2.005 40.440 38.460 -0.042 0.000 1.215 1205 Y HN 0.031 nan 8.280 nan 0.000 0.451 1206 K N 0.420 120.886 120.400 0.109 0.000 4.558 1206 K HA 0.356 4.699 4.320 0.038 0.000 0.575 1206 K C -0.318 176.259 176.600 -0.038 0.000 1.033 1206 K CA 0.109 56.401 56.287 0.008 0.000 0.923 1206 K CB 0.884 33.369 32.500 -0.026 0.000 1.661 1206 K HN 0.852 nan 8.250 nan 0.000 0.735 1207 G N 0.705 109.447 108.800 -0.096 0.000 2.222 1207 G HA2 -0.181 3.802 3.960 0.038 0.000 0.218 1207 G HA3 -0.181 3.802 3.960 0.038 0.000 0.218 1207 G C -0.497 174.238 174.900 -0.274 0.000 1.450 1207 G CA 0.063 45.062 45.100 -0.167 0.000 1.361 1207 G HN 0.474 nan 8.290 nan 0.000 0.474 1208 R N 0.251 120.490 120.500 -0.436 0.000 3.064 1208 R HA 0.567 4.930 4.340 0.038 0.000 0.280 1208 R C 0.222 176.421 176.300 -0.168 0.000 1.182 1208 R CA 1.067 56.690 56.100 -0.794 0.000 1.155 1208 R CB -0.012 29.733 30.300 -0.925 0.000 1.112 1208 R HN 0.665 nan 8.270 nan 0.000 0.564 1209 T N -0.904 113.783 114.554 0.221 0.000 3.634 1209 T HA 0.420 4.793 4.350 0.038 0.000 0.319 1209 T C 0.076 174.941 174.700 0.274 0.000 0.773 1209 T CA 0.400 62.662 62.100 0.271 0.000 1.085 1209 T CB 0.053 69.043 68.868 0.205 0.000 1.025 1209 T HN 0.797 nan 8.240 nan 0.000 0.483 1210 A N 4.586 127.597 122.820 0.318 0.000 4.920 1210 A HA -0.299 4.044 4.320 0.038 0.000 0.357 1210 A C 1.682 179.400 177.584 0.223 0.000 1.642 1210 A CA 2.506 54.714 52.037 0.284 0.000 0.716 1210 A CB -2.193 16.917 19.000 0.184 0.000 1.508 1210 A HN 1.728 nan 8.150 nan 0.000 0.443 1211 L N 0.001 121.288 121.223 0.107 0.000 2.113 1211 L HA -0.306 4.057 4.340 0.038 0.000 0.221 1211 L C 2.044 178.901 176.870 -0.020 0.000 1.084 1211 L CA 3.455 58.301 54.840 0.010 0.000 0.787 1211 L CB -1.306 40.696 42.059 -0.095 0.000 0.893 1211 L HN 0.741 nan 8.230 nan 0.000 0.440 1212 H N -1.966 117.061 119.070 -0.071 0.000 2.251 1212 H HA -0.216 4.363 4.556 0.038 0.000 0.294 1212 H C 2.013 177.237 175.328 -0.174 0.000 1.078 1212 H CA 2.783 58.717 56.048 -0.190 0.000 1.246 1212 H CB -0.653 28.879 29.762 -0.384 0.000 1.358 1212 H HN 0.422 nan 8.280 nan 0.000 0.488 1213 Y N 0.291 120.721 120.300 0.216 0.000 2.151 1213 Y HA -0.290 4.284 4.550 0.040 0.000 0.284 1213 Y C 2.647 178.637 175.900 0.150 0.000 1.166 1213 Y CA 1.012 59.228 58.100 0.194 0.000 1.163 1213 Y CB -0.916 37.668 38.460 0.206 0.000 0.974 1213 Y HN 0.303 nan 8.280 nan 0.000 0.511 1214 A N 0.179 123.141 122.820 0.237 0.000 1.834 1214 A HA -0.156 4.187 4.320 0.038 0.000 0.216 1214 A C 2.555 180.202 177.584 0.104 0.000 1.203 1214 A CA 2.310 54.438 52.037 0.151 0.000 0.621 1214 A CB -1.564 17.511 19.000 0.125 0.000 0.841 1214 A HN 0.421 nan 8.150 nan 0.000 0.446 1215 A N -0.581 122.278 122.820 0.065 0.000 1.893 1215 A HA -0.302 4.041 4.320 0.038 0.000 0.222 1215 A C 1.574 179.190 177.584 0.053 0.000 1.309 1215 A CA 2.011 54.069 52.037 0.034 0.000 0.681 1215 A CB -1.092 17.895 19.000 -0.021 0.000 0.842 1215 A HN 0.731 nan 8.150 nan 0.000 0.468 1216 Q N 0.074 119.913 119.800 0.066 0.000 2.362 1216 Q HA 0.263 4.626 4.340 0.038 0.000 0.305 1216 Q C -0.456 175.599 176.000 0.091 0.000 1.120 1216 Q CA 0.305 56.157 55.803 0.083 0.000 1.011 1216 Q CB -0.236 28.571 28.738 0.116 0.000 1.048 1216 Q HN 0.622 nan 8.270 nan 0.000 0.386 1217 V N 4.510 124.466 119.914 0.070 0.000 5.406 1217 V HA -0.336 3.807 4.120 0.038 0.000 0.332 1217 V C 0.357 176.477 176.094 0.044 0.000 0.696 1217 V CA 0.962 63.296 62.300 0.058 0.000 1.250 1217 V CB -2.058 29.799 31.823 0.057 0.000 1.476 1217 V HN 1.168 nan 8.190 nan 0.000 0.451 1218 S N 3.185 118.913 115.700 0.046 0.000 2.830 1218 S HA -0.109 4.384 4.470 0.038 0.000 0.309 1218 S C 0.029 174.652 174.600 0.038 0.000 1.351 1218 S CA 1.118 59.345 58.200 0.045 0.000 1.084 1218 S CB 0.303 63.527 63.200 0.040 0.000 0.647 1218 S HN 1.951 nan 8.310 nan 0.000 0.410 1222 I N 0.789 121.451 120.570 0.154 0.000 2.339 1222 I HA -0.079 4.114 4.170 0.038 0.000 0.245 1222 I C 2.374 178.614 176.117 0.206 0.000 1.096 1222 I CA 1.420 62.848 61.300 0.213 0.000 1.408 1222 I CB -0.862 37.244 38.000 0.177 0.000 1.092 1222 I HN -0.100 nan 8.210 nan 0.000 0.423 1223 V N -0.612 119.399 119.914 0.161 0.000 2.453 1223 V HA -0.263 3.880 4.120 0.038 0.000 0.252 1223 V C 2.308 178.522 176.094 0.201 0.000 1.068 1223 V CA 1.669 64.046 62.300 0.128 0.000 1.070 1223 V CB -1.089 30.805 31.823 0.119 0.000 0.664 1223 V HN 0.328 nan 8.190 nan 0.000 0.461 1224 K N -0.625 119.959 120.400 0.307 0.000 2.062 1224 K HA -0.076 4.267 4.320 0.038 0.000 0.205 1224 K C 2.161 178.922 176.600 0.267 0.000 1.051 1224 K CA 1.748 58.267 56.287 0.386 0.000 0.941 1224 K CB -0.370 32.253 32.500 0.205 0.000 0.719 1224 K HN 0.716 nan 8.250 nan 0.000 0.440 1225 Y N 1.534 121.902 120.300 0.112 0.000 2.200 1225 Y HA -0.189 4.384 4.550 0.038 0.000 0.290 1225 Y C 1.833 177.773 175.900 0.067 0.000 1.137 1225 Y CA 1.089 59.236 58.100 0.077 0.000 1.163 1225 Y CB 0.050 38.546 38.460 0.060 0.000 0.988 1225 Y HN -0.074 nan 8.280 nan 0.000 0.518 1226 L N -0.263 120.845 121.223 -0.191 0.000 2.023 1226 L HA -0.140 4.223 4.340 0.038 0.000 0.205 1226 L C 2.562 179.314 176.870 -0.197 0.000 1.073 1226 L CA 1.245 55.900 54.840 -0.308 0.000 0.745 1226 L CB -0.790 41.196 42.059 -0.122 0.000 0.900 1226 L HN 0.312 nan 8.230 nan 0.000 0.435 1227 V N -3.070 116.780 119.914 -0.106 0.000 3.217 1227 V HA 0.093 4.236 4.120 0.038 0.000 0.264 1227 V C 1.823 177.892 176.094 -0.043 0.000 1.135 1227 V CA 1.489 63.718 62.300 -0.118 0.000 1.142 1227 V CB -0.675 31.004 31.823 -0.241 0.000 0.754 1227 V HN 0.373 nan 8.190 nan 0.000 0.484 1228 G N 0.988 109.799 108.800 0.018 0.000 2.673 1228 G HA2 0.017 4.000 3.960 0.038 0.000 0.208 1228 G HA3 0.017 4.000 3.960 0.038 0.000 0.208 1228 G C 1.290 176.199 174.900 0.015 0.000 1.128 1228 G CA 0.725 45.868 45.100 0.071 0.000 0.805 1228 G HN 0.701 nan 8.290 nan 0.000 0.526 1229 E N 0.032 120.186 120.200 -0.077 0.000 2.007 1229 E HA 0.049 4.422 4.350 0.038 0.000 0.194 1229 E C 0.598 177.158 176.600 -0.068 0.000 0.999 1229 E CA 1.209 57.557 56.400 -0.086 0.000 0.811 1229 E CB 0.012 29.495 29.700 -0.362 0.000 0.762 1229 E HN 0.043 nan 8.360 nan 0.000 0.450 1230 K N -0.882 119.449 120.400 -0.116 0.000 2.632 1230 K HA 0.373 4.716 4.320 0.038 0.000 0.308 1230 K C -0.543 176.006 176.600 -0.086 0.000 1.233 1230 K CA 0.610 56.855 56.287 -0.071 0.000 1.122 1230 K CB 0.854 33.331 32.500 -0.037 0.000 1.414 1230 K HN 0.685 nan 8.250 nan 0.000 0.436 1231 G N 1.405 110.163 108.800 -0.070 0.000 2.341 1231 G HA2 0.218 4.201 3.960 0.038 0.000 0.196 1231 G HA3 0.218 4.201 3.960 0.038 0.000 0.196 1231 G C -0.688 174.166 174.900 -0.077 0.000 1.231 1231 G CA 0.224 45.286 45.100 -0.063 0.000 1.155 1231 G HN 1.690 nan 8.290 nan 0.000 0.529 1232 S N -0.569 115.090 115.700 -0.069 0.000 3.442 1232 S HA -0.155 4.338 4.470 0.038 0.000 0.444 1232 S C 0.338 174.886 174.600 -0.086 0.000 0.738 1232 S CA 1.430 59.584 58.200 -0.076 0.000 1.342 1232 S CB -1.422 61.718 63.200 -0.099 0.000 1.270 1232 S HN 2.179 nan 8.310 nan 0.000 0.695 1233 N N 3.627 122.284 118.700 -0.072 0.000 2.415 1233 N HA 0.299 5.062 4.740 0.038 0.000 0.250 1233 N C 1.038 176.485 175.510 -0.104 0.000 1.127 1233 N CA -0.817 52.188 53.050 -0.074 0.000 0.945 1233 N CB 0.847 39.305 38.487 -0.049 0.000 1.196 1233 N HN 0.479 nan 8.380 nan 0.000 0.499 1234 K N 0.857 121.183 120.400 -0.122 0.000 2.520 1234 K HA -0.186 4.157 4.320 0.038 0.000 0.197 1234 K C -0.538 175.986 176.600 -0.126 0.000 1.044 1234 K CA 0.945 57.143 56.287 -0.149 0.000 0.938 1234 K CB -0.080 32.330 32.500 -0.150 0.000 0.767 1234 K HN 0.600 nan 8.250 nan 0.000 0.481 1235 D N 1.024 121.369 120.400 -0.092 0.000 2.427 1235 D HA 0.050 4.713 4.640 0.038 0.000 0.224 1235 D C 0.033 176.302 176.300 -0.050 0.000 1.157 1235 D CA -0.008 53.953 54.000 -0.065 0.000 0.828 1235 D CB 0.428 41.199 40.800 -0.047 0.000 0.974 1235 D HN 0.054 nan 8.370 nan 0.000 0.498 1236 K N 1.215 121.577 120.400 -0.065 0.000 2.154 1236 K HA 0.239 4.582 4.320 0.038 0.000 0.264 1236 K C -0.117 176.518 176.600 0.058 0.000 1.008 1236 K CA -0.083 56.199 56.287 -0.007 0.000 0.937 1236 K CB 1.163 33.670 32.500 0.012 0.000 1.002 1236 K HN 0.035 nan 8.250 nan 0.000 0.469 1237 Q N 1.979 121.822 119.800 0.072 0.000 2.353 1237 Q HA 0.159 4.522 4.340 0.038 0.000 0.268 1237 Q C -0.482 175.535 176.000 0.027 0.000 1.045 1237 Q CA -0.975 54.873 55.803 0.074 0.000 0.811 1237 Q CB 1.832 30.578 28.738 0.014 0.000 1.305 1237 Q HN 0.647 nan 8.270 nan 0.000 0.447 1238 D N 0.622 121.001 120.400 -0.036 0.000 2.440 1238 D HA -0.085 4.578 4.640 0.038 0.000 0.269 1238 D C 0.592 176.828 176.300 -0.106 0.000 1.249 1238 D CA -0.351 53.544 54.000 -0.174 0.000 1.055 1238 D CB 0.485 41.082 40.800 -0.338 0.000 1.104 1238 D HN 0.724 nan 8.370 nan 0.000 0.561 1239 E N -1.435 118.698 120.200 -0.111 0.000 2.533 1239 E HA -0.132 4.241 4.350 0.038 0.000 0.201 1239 E C -0.030 176.526 176.600 -0.072 0.000 1.097 1239 E CA 0.713 57.066 56.400 -0.080 0.000 0.887 1239 E CB -0.203 29.453 29.700 -0.073 0.000 0.855 1239 E HN 0.240 nan 8.360 nan 0.000 0.540 1240 D N 0.102 120.455 120.400 -0.077 0.000 2.503 1240 D HA 0.126 4.789 4.640 0.038 0.000 0.218 1240 D C 0.458 176.723 176.300 -0.059 0.000 1.183 1240 D CA 0.479 54.437 54.000 -0.070 0.000 0.827 1240 D CB 0.849 41.603 40.800 -0.075 0.000 1.034 1240 D HN 0.325 nan 8.370 nan 0.000 0.510 1241 G N 2.322 111.092 108.800 -0.050 0.000 2.350 1241 G HA2 -0.305 3.678 3.960 0.038 0.000 0.298 1241 G HA3 -0.305 3.678 3.960 0.038 0.000 0.298 1241 G C 0.011 174.902 174.900 -0.015 0.000 1.037 1241 G CA 0.296 45.378 45.100 -0.030 0.000 1.074 1241 G HN 0.204 nan 8.290 nan 0.000 0.511 1242 K N 0.529 120.933 120.400 0.007 0.000 2.270 1242 K HA 0.546 4.889 4.320 0.038 0.000 0.255 1242 K C 0.427 177.083 176.600 0.095 0.000 0.936 1242 K CA -0.472 55.836 56.287 0.034 0.000 0.809 1242 K CB 1.503 34.015 32.500 0.019 0.000 1.131 1242 K HN 0.270 nan 8.250 nan 0.000 0.427 1243 T N 0.781 115.351 114.554 0.027 0.000 2.817 1243 T HA 0.137 4.510 4.350 0.038 0.000 0.293 1243 T C -2.028 172.639 174.700 -0.055 0.000 0.964 1243 T CA -1.895 60.189 62.100 -0.028 0.000 1.085 1243 T CB 1.176 70.020 68.868 -0.040 0.000 0.921 1243 T HN 0.213 nan 8.240 nan 0.000 0.502 1244 P HA -0.185 nan 4.420 nan 0.000 0.219 1244 P C 1.063 178.327 177.300 -0.059 0.000 1.161 1244 P CA 1.052 64.040 63.100 -0.186 0.000 0.909 1244 P CB -0.249 31.264 31.700 -0.311 0.000 0.793 1248 A N 0.895 123.728 122.820 0.022 0.000 1.870 1248 A HA -0.287 4.056 4.320 0.038 0.000 0.219 1248 A C 2.230 179.829 177.584 0.026 0.000 1.224 1248 A CA 3.289 55.344 52.037 0.029 0.000 0.650 1248 A CB -1.064 17.954 19.000 0.030 0.000 0.836 1248 A HN 0.549 nan 8.150 nan 0.000 0.454 1249 A N -1.316 121.534 122.820 0.050 0.000 1.948 1249 A HA -0.291 4.052 4.320 0.038 0.000 0.220 1249 A C 2.208 179.754 177.584 -0.063 0.000 1.177 1249 A CA 2.218 54.291 52.037 0.061 0.000 0.636 1249 A CB -0.657 18.459 19.000 0.194 0.000 0.815 1249 A HN 0.736 nan 8.150 nan 0.000 0.449 1250 Q N -0.883 118.879 119.800 -0.063 0.000 1.993 1250 Q HA -0.203 4.160 4.340 0.038 0.000 0.202 1250 Q C 1.937 177.804 176.000 -0.221 0.000 0.984 1250 Q CA 1.701 57.425 55.803 -0.132 0.000 0.837 1250 Q CB -0.122 28.582 28.738 -0.057 0.000 0.902 1250 Q HN 0.625 nan 8.270 nan 0.000 0.423 1251 E N -0.920 119.228 120.200 -0.087 0.000 2.153 1251 E HA -0.074 4.299 4.350 0.038 0.000 0.194 1251 E C 0.983 177.626 176.600 0.072 0.000 0.988 1251 E CA 1.130 57.526 56.400 -0.007 0.000 0.811 1251 E CB 0.058 29.785 29.700 0.045 0.000 0.746 1251 E HN 0.604 nan 8.360 nan 0.000 0.466 1252 G N 1.392 110.211 108.800 0.032 0.000 2.173 1252 G HA2 -0.172 3.811 3.960 0.038 0.000 0.174 1252 G HA3 -0.172 3.811 3.960 0.038 0.000 0.174 1252 G C -0.221 174.794 174.900 0.191 0.000 1.025 1252 G CA -0.445 44.846 45.100 0.317 0.000 0.706 1252 G HN -0.053 nan 8.290 nan 0.000 0.499 1253 R N 1.275 121.833 120.500 0.097 0.000 2.870 1253 R HA 0.378 4.741 4.340 0.038 0.000 0.254 1253 R C 2.131 178.454 176.300 0.038 0.000 1.392 1253 R CA -0.576 55.562 56.100 0.064 0.000 1.322 1253 R CB -0.791 29.541 30.300 0.054 0.000 1.205 1253 R HN 0.719 nan 8.270 nan 0.000 0.597 1254 I N -1.113 119.474 120.570 0.027 0.000 2.194 1254 I HA -0.337 3.856 4.170 0.038 0.000 0.246 1254 I C 1.227 177.340 176.117 -0.006 0.000 1.093 1254 I CA 1.389 62.681 61.300 -0.012 0.000 1.355 1254 I CB -0.178 37.812 38.000 -0.017 0.000 1.046 1254 I HN 0.304 nan 8.210 nan 0.000 0.413 1255 E N 1.249 121.457 120.200 0.014 0.000 2.048 1255 E HA -0.263 4.110 4.350 0.038 0.000 0.202 1255 E C 2.431 179.062 176.600 0.051 0.000 1.021 1255 E CA 2.032 58.447 56.400 0.025 0.000 0.825 1255 E CB -0.531 29.185 29.700 0.027 0.000 0.756 1255 E HN 0.529 nan 8.360 nan 0.000 0.454 1256 V N 1.544 121.494 119.914 0.059 0.000 2.343 1256 V HA -0.131 4.012 4.120 0.038 0.000 0.247 1256 V C 1.438 177.570 176.094 0.063 0.000 1.051 1256 V CA 0.857 63.208 62.300 0.085 0.000 1.036 1256 V CB -0.078 31.784 31.823 0.064 0.000 0.654 1256 V HN -0.009 nan 8.190 nan 0.000 0.451 1260 L N 1.884 123.069 121.223 -0.064 0.000 1.997 1260 L HA -0.321 4.042 4.340 0.038 0.000 0.216 1260 L C 2.181 179.011 176.870 -0.066 0.000 1.074 1260 L CA 1.975 56.707 54.840 -0.180 0.000 0.763 1260 L CB -0.667 41.328 42.059 -0.106 0.000 0.890 1260 L HN 0.408 nan 8.230 nan 0.000 0.434 1261 I N -0.274 120.304 120.570 0.014 0.000 2.068 1261 I HA -0.411 3.782 4.170 0.038 0.000 0.238 1261 I C 2.617 178.758 176.117 0.039 0.000 1.046 1261 I CA 1.984 63.310 61.300 0.044 0.000 1.306 1261 I CB -1.254 36.779 38.000 0.055 0.000 1.023 1261 I HN 0.494 nan 8.210 nan 0.000 0.399 1262 Q N 0.454 120.296 119.800 0.070 0.000 2.156 1262 Q HA -0.262 4.101 4.340 0.038 0.000 0.211 1262 Q C 2.047 178.092 176.000 0.076 0.000 0.995 1262 Q CA 1.787 57.645 55.803 0.092 0.000 0.877 1262 Q CB -0.031 28.802 28.738 0.157 0.000 0.920 1262 Q HN 0.479 nan 8.270 nan 0.000 0.416 1263 Q N -1.168 118.653 119.800 0.034 0.000 2.482 1263 Q HA 0.035 4.398 4.340 0.038 0.000 0.209 1263 Q C 0.590 176.570 176.000 -0.032 0.000 0.961 1263 Q CA 0.895 56.687 55.803 -0.017 0.000 0.945 1263 Q CB 0.667 29.301 28.738 -0.173 0.000 1.012 1263 Q HN 0.649 nan 8.270 nan 0.000 0.515 1264 G N 0.521 109.312 108.800 -0.016 0.000 2.142 1264 G HA2 -0.250 3.733 3.960 0.038 0.000 0.225 1264 G HA3 -0.250 3.733 3.960 0.038 0.000 0.225 1264 G C 0.130 175.014 174.900 -0.027 0.000 1.015 1264 G CA 0.091 45.183 45.100 -0.013 0.000 0.716 1264 G HN 0.481 nan 8.290 nan 0.000 0.508 1265 A N 0.420 123.217 122.820 -0.038 0.000 2.396 1265 A HA 0.723 5.066 4.320 0.038 0.000 0.279 1265 A C 1.052 178.626 177.584 -0.017 0.000 1.165 1265 A CA 0.995 53.005 52.037 -0.045 0.000 0.824 1265 A CB 0.465 19.425 19.000 -0.067 0.000 1.100 1265 A HN 1.798 nan 8.150 nan 0.000 0.516 1266 S N 1.612 117.298 115.700 -0.024 0.000 2.599 1266 S HA 0.039 4.532 4.470 0.038 0.000 0.303 1266 S C 0.849 175.438 174.600 -0.018 0.000 1.267 1266 S CA 0.576 58.764 58.200 -0.020 0.000 1.055 1266 S CB 0.503 63.686 63.200 -0.028 0.000 0.790 1266 S HN 1.532 nan 8.310 nan 0.000 0.500 1267 V N 4.274 124.174 119.914 -0.023 0.000 3.556 1267 V HA 0.207 4.350 4.120 0.038 0.000 0.287 1267 V C 1.472 177.508 176.094 -0.097 0.000 1.422 1267 V CA 0.711 62.975 62.300 -0.060 0.000 1.038 1267 V CB -0.312 31.486 31.823 -0.041 0.000 0.850 1267 V HN 0.960 nan 8.190 nan 0.000 0.437 1268 E N 2.008 122.171 120.200 -0.062 0.000 1.998 1268 E HA 0.035 4.408 4.350 0.038 0.000 0.196 1268 E C 1.310 177.874 176.600 -0.060 0.000 1.003 1268 E CA 0.933 57.297 56.400 -0.059 0.000 0.829 1268 E CB -0.388 29.289 29.700 -0.038 0.000 0.777 1268 E HN 0.626 nan 8.360 nan 0.000 0.460 1269 A N 1.675 124.467 122.820 -0.046 0.000 2.632 1269 A HA 0.100 4.443 4.320 0.038 0.000 0.229 1269 A C 0.390 177.949 177.584 -0.042 0.000 1.047 1269 A CA 0.299 52.313 52.037 -0.038 0.000 0.754 1269 A CB -0.212 18.769 19.000 -0.031 0.000 0.969 1269 A HN 0.185 nan 8.150 nan 0.000 0.509 1270 V N 0.337 120.233 119.914 -0.030 0.000 3.019 1270 V HA 0.693 4.836 4.120 0.038 0.000 0.317 1270 V C 0.319 176.405 176.094 -0.013 0.000 1.094 1270 V CA -0.321 61.968 62.300 -0.019 0.000 1.000 1270 V CB 1.605 33.425 31.823 -0.006 0.000 1.060 1270 V HN 1.031 nan 8.190 nan 0.000 0.443 1271 D N 2.592 122.988 120.400 -0.006 0.000 2.080 1271 D HA 0.253 4.916 4.640 0.038 0.000 0.267 1271 D C 1.256 177.535 176.300 -0.035 0.000 1.165 1271 D CA 0.718 54.703 54.000 -0.024 0.000 0.982 1271 D CB -0.124 40.652 40.800 -0.040 0.000 1.172 1271 D HN 0.804 nan 8.370 nan 0.000 0.503 1272 A N -1.316 121.469 122.820 -0.060 0.000 1.943 1272 A HA 0.083 4.426 4.320 0.038 0.000 0.213 1272 A C 1.790 179.335 177.584 -0.065 0.000 1.181 1272 A CA 1.449 53.450 52.037 -0.061 0.000 0.653 1272 A CB -0.825 18.133 19.000 -0.071 0.000 0.833 1272 A HN 0.662 nan 8.150 nan 0.000 0.451 1273 T N -2.694 111.793 114.554 -0.112 0.000 3.284 1273 T HA 0.230 4.603 4.350 0.038 0.000 0.249 1273 T C 0.115 174.837 174.700 0.036 0.000 0.944 1273 T CA 0.339 62.374 62.100 -0.109 0.000 0.919 1273 T CB -0.182 68.518 68.868 -0.280 0.000 1.089 1273 T HN 0.403 nan 8.240 nan 0.000 0.576 1274 D N 1.561 121.989 120.400 0.047 0.000 2.686 1274 D HA -0.199 4.464 4.640 0.038 0.000 0.235 1274 D C -0.420 175.997 176.300 0.196 0.000 1.160 1274 D CA 0.916 54.970 54.000 0.089 0.000 0.645 1274 D CB -1.159 39.678 40.800 0.062 0.000 1.039 1274 D HN 0.761 nan 8.370 nan 0.000 0.423 1275 H N -0.956 118.088 119.070 -0.043 0.000 2.693 1275 H HA 0.642 5.221 4.556 0.038 0.000 0.348 1275 H C 0.087 175.375 175.328 -0.067 0.000 1.222 1275 H CA -0.634 55.384 56.048 -0.051 0.000 1.270 1275 H CB 2.294 32.029 29.762 -0.045 0.000 1.798 1275 H HN 0.061 nan 8.280 nan 0.000 0.592 1276 T N -0.654 113.918 114.554 0.030 0.000 3.012 1276 T HA 0.352 4.725 4.350 0.038 0.000 0.330 1276 T C 0.760 175.386 174.700 -0.123 0.000 1.321 1276 T CA 0.264 62.327 62.100 -0.060 0.000 1.067 1276 T CB 1.193 69.992 68.868 -0.115 0.000 1.235 1276 T HN 0.793 nan 8.240 nan 0.000 0.479 1277 A N 4.101 126.840 122.820 -0.135 0.000 1.751 1277 A HA -0.350 3.993 4.320 0.038 0.000 0.294 1277 A C 2.101 179.606 177.584 -0.132 0.000 3.164 1277 A CA 3.410 55.367 52.037 -0.134 0.000 0.852 1277 A CB -1.382 17.476 19.000 -0.237 0.000 0.808 1277 A HN 0.987 nan 8.150 nan 0.000 0.555 1278 R N -0.893 119.354 120.500 -0.421 0.000 2.082 1278 R HA -0.184 4.179 4.340 0.038 0.000 0.228 1278 R C 2.480 178.753 176.300 -0.045 0.000 1.140 1278 R CA 1.916 57.914 56.100 -0.169 0.000 0.920 1278 R CB -0.577 29.572 30.300 -0.252 0.000 0.828 1278 R HN 0.729 nan 8.270 nan 0.000 0.430 1279 Q N 0.155 119.894 119.800 -0.101 0.000 2.268 1279 Q HA -0.238 4.125 4.340 0.038 0.000 0.213 1279 Q C 2.081 178.052 176.000 -0.048 0.000 0.995 1279 Q CA 1.584 57.328 55.803 -0.098 0.000 0.901 1279 Q CB -0.189 28.438 28.738 -0.185 0.000 0.921 1279 Q HN 0.371 nan 8.270 nan 0.000 0.421 1280 L N -0.040 121.176 121.223 -0.012 0.000 1.982 1280 L HA -0.112 4.251 4.340 0.038 0.000 0.206 1280 L C 2.515 179.367 176.870 -0.029 0.000 1.078 1280 L CA 1.802 56.650 54.840 0.013 0.000 0.749 1280 L CB -1.774 40.293 42.059 0.015 0.000 0.894 1280 L HN 0.218 nan 8.230 nan 0.000 0.436 1281 A N -0.735 122.081 122.820 -0.006 0.000 1.884 1281 A HA -0.284 4.059 4.320 0.038 0.000 0.219 1281 A C 2.198 179.778 177.584 -0.008 0.000 1.197 1281 A CA 1.801 53.822 52.037 -0.027 0.000 0.637 1281 A CB -0.671 18.421 19.000 0.152 0.000 0.827 1281 A HN 0.514 nan 8.150 nan 0.000 0.450 1282 Q N -0.964 118.851 119.800 0.024 0.000 2.045 1282 Q HA -0.240 4.123 4.340 0.038 0.000 0.206 1282 Q C 2.521 178.504 176.000 -0.028 0.000 0.991 1282 Q CA 1.883 57.684 55.803 -0.003 0.000 0.851 1282 Q CB -0.583 28.165 28.738 0.017 0.000 0.911 1282 Q HN 0.683 nan 8.270 nan 0.000 0.418 1283 A N 1.343 124.152 122.820 -0.018 0.000 1.948 1283 A HA -0.179 4.164 4.320 0.038 0.000 0.220 1283 A C 1.623 179.211 177.584 0.006 0.000 1.177 1283 A CA 1.590 53.625 52.037 -0.004 0.000 0.636 1283 A CB -0.341 18.669 19.000 0.017 0.000 0.815 1283 A HN 0.308 nan 8.150 nan 0.000 0.449 1284 N N 0.504 119.202 118.700 -0.003 0.000 2.314 1284 N HA 0.008 4.771 4.740 0.038 0.000 0.200 1284 N C -0.679 174.945 175.510 0.191 0.000 1.135 1284 N CA 0.113 53.196 53.050 0.055 0.000 0.835 1284 N CB -0.173 38.290 38.487 -0.040 0.000 0.989 1284 N HN 0.394 nan 8.380 nan 0.000 0.478 1285 N N 1.124 119.849 118.700 0.042 0.000 2.648 1285 N HA -0.203 4.560 4.740 0.038 0.000 0.265 1285 N C -0.995 174.447 175.510 -0.114 0.000 1.100 1285 N CA 0.610 53.560 53.050 -0.168 0.000 0.715 1285 N CB -1.847 36.580 38.487 -0.100 0.000 0.881 1285 N HN 0.554 nan 8.380 nan 0.000 0.548 1286 H N 0.105 119.000 119.070 -0.292 0.000 2.355 1286 H HA 0.115 4.694 4.556 0.038 0.000 0.232 1286 H C 1.122 176.390 175.328 -0.100 0.000 1.422 1286 H CA -0.668 55.295 56.048 -0.142 0.000 1.261 1286 H CB 0.529 30.262 29.762 -0.048 0.000 1.595 1286 H HN 0.329 nan 8.280 nan 0.000 0.529 1287 H N 1.209 120.341 119.070 0.103 0.000 2.325 1287 H HA -0.199 4.380 4.556 0.039 0.000 0.293 1287 H C 1.292 176.647 175.328 0.044 0.000 1.106 1287 H CA 1.769 57.857 56.048 0.067 0.000 1.247 1287 H CB -0.009 29.774 29.762 0.035 0.000 1.359 1287 H HN 0.552 nan 8.280 nan 0.000 0.488 1288 N N 1.022 119.811 118.700 0.148 0.000 2.064 1288 N HA -0.199 4.564 4.740 0.038 0.000 0.200 1288 N C 2.119 177.643 175.510 0.025 0.000 1.028 1288 N CA 1.957 55.044 53.050 0.062 0.000 0.880 1288 N CB -0.867 37.636 38.487 0.028 0.000 1.062 1288 N HN 0.381 nan 8.380 nan 0.000 0.454 1289 I N 0.165 120.749 120.570 0.024 0.000 2.142 1289 I HA -0.239 3.954 4.170 0.038 0.000 0.240 1289 I C 2.018 178.102 176.117 -0.054 0.000 1.078 1289 I CA 0.875 62.129 61.300 -0.077 0.000 1.343 1289 I CB -0.660 37.338 38.000 -0.004 0.000 1.046 1289 I HN -0.014 nan 8.210 nan 0.000 0.405 1290 V N 1.439 121.430 119.914 0.129 0.000 2.223 1290 V HA -0.416 3.727 4.120 0.038 0.000 0.253 1290 V C 2.218 178.421 176.094 0.182 0.000 1.061 1290 V CA 2.485 64.926 62.300 0.235 0.000 1.035 1290 V CB -0.887 31.061 31.823 0.208 0.000 0.653 1290 V HN 0.474 nan 8.190 nan 0.000 0.454 1291 D N -0.096 120.374 120.400 0.116 0.000 2.172 1291 D HA -0.182 4.481 4.640 0.038 0.000 0.196 1291 D C 2.068 178.388 176.300 0.033 0.000 0.999 1291 D CA 1.678 55.724 54.000 0.076 0.000 0.856 1291 D CB -0.211 40.621 40.800 0.054 0.000 0.934 1291 D HN 0.395 nan 8.370 nan 0.000 0.453 1292 I N 0.158 120.695 120.570 -0.055 0.000 2.454 1292 I HA -0.214 3.979 4.170 0.038 0.000 0.254 1292 I C 2.325 178.379 176.117 -0.106 0.000 1.156 1292 I CA 0.940 62.158 61.300 -0.137 0.000 1.433 1292 I CB -1.234 36.594 38.000 -0.286 0.000 1.082 1292 I HN -0.012 nan 8.210 nan 0.000 0.432 1293 F N 1.403 121.369 119.950 0.026 0.000 2.187 1293 F HA -0.130 4.420 4.527 0.038 0.000 0.295 1293 F C 2.246 178.055 175.800 0.016 0.000 1.091 1293 F CA 0.788 58.798 58.000 0.018 0.000 1.308 1293 F CB -0.129 38.880 39.000 0.015 0.000 1.030 1293 F HN 0.082 nan 8.300 nan 0.000 0.487 1294 D N -0.276 120.251 120.400 0.210 0.000 2.317 1294 D HA -0.061 4.602 4.640 0.038 0.000 0.211 1294 D C 1.918 178.266 176.300 0.080 0.000 0.966 1294 D CA 0.564 54.636 54.000 0.121 0.000 0.876 1294 D CB -0.208 40.650 40.800 0.097 0.000 0.927 1294 D HN 0.082 nan 8.370 nan 0.000 0.519 1295 R N -0.124 120.417 120.500 0.069 0.000 2.299 1295 R HA 0.075 4.438 4.340 0.038 0.000 0.197 1295 R C 1.630 177.955 176.300 0.042 0.000 0.971 1295 R CA 0.049 56.172 56.100 0.040 0.000 1.030 1295 R CB -0.654 29.657 30.300 0.018 0.000 0.932 1295 R HN 0.160 nan 8.270 nan 0.000 0.477 1296 C N -0.901 118.439 119.300 0.067 0.000 7.082 1296 C HA 0.361 4.844 4.460 0.038 0.000 0.240 1296 C C 1.257 176.282 174.990 0.059 0.000 1.641 1296 C CA -0.137 58.922 59.018 0.069 0.000 1.770 1296 C CB -0.282 27.525 27.740 0.111 0.000 1.863 1296 C HN 0.392 nan 8.230 nan 0.000 0.403 1297 R N 0.000 120.540 120.500 0.067 0.000 2.786 1297 R HA 0.000 4.363 4.340 0.038 0.000 0.208 1297 R CA 0.000 56.127 56.100 0.045 0.000 0.921 1297 R CB 0.000 30.323 30.300 0.038 0.000 0.687 1297 R HN 0.000 nan 8.270 nan 0.000 0.535