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 1opx_1_B DATA FIRST_RESID 1006 DATA SEQUENCE LSAEDKKFLE VERALKEAAL NPLRHATEEL FGDFLKXENI TEICYNGNKV DATA SEQUENCE VWVLKNNGEW QPFDVRDRKA FSLSRLXHFA RCCASFKKKT IDNYENPILS DATA SEQUENCE SNLANGERVQ IVLSPVTVND ETISISIRIP SKTTYPHSFF EEQGFYNLLD DATA SEQUENCE NKEQAISAIK DGIAIGKNVI VCGGTGSGKT TYIKSIXEFI PKEERIISIE DATA SEQUENCE DTEEIVFKHH KNYTQLFFGG NITSADCLKS CLRXRPDRII LGELRSSEAY DATA SEQUENCE DFYNVLCSGH KGTLTTLHAG SSEEAFIRLA NXSSSNSAAR NIKFESLIEG DATA SEQUENCE FKDLIDXIVH INHHKQCDEF YIK 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 1006 L HA 0.000 nan 4.340 nan 0.000 0.249 1006 L C 0.000 176.863 176.870 -0.012 0.000 1.165 1006 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 1006 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 1007 S N 1.034 116.731 115.700 -0.005 0.000 2.402 1007 S HA -0.188 4.287 4.470 0.009 0.000 0.233 1007 S C 1.913 176.521 174.600 0.014 0.000 1.030 1007 S CA 1.956 60.159 58.200 0.005 0.000 1.003 1007 S CB 0.053 63.256 63.200 0.006 0.000 0.813 1007 S HN 0.466 nan 8.310 nan 0.000 0.477 1008 A N 0.666 123.492 122.820 0.011 0.000 1.897 1008 A HA 0.006 4.332 4.320 0.009 0.000 0.215 1008 A C 1.982 179.582 177.584 0.027 0.000 1.181 1008 A CA 1.641 53.688 52.037 0.018 0.000 0.620 1008 A CB -0.644 18.363 19.000 0.012 0.000 0.821 1008 A HN 0.542 nan 8.150 nan 0.000 0.443 1009 E N 0.612 120.823 120.200 0.019 0.000 2.152 1009 E HA -0.089 4.267 4.350 0.009 0.000 0.192 1009 E C 1.394 178.026 176.600 0.054 0.000 0.983 1009 E CA 1.163 57.580 56.400 0.028 0.000 0.818 1009 E CB -0.185 29.515 29.700 -0.001 0.000 0.758 1009 E HN 0.547 nan 8.360 nan 0.000 0.467 1010 D N 0.205 120.625 120.400 0.032 0.000 2.144 1010 D HA -0.122 4.523 4.640 0.009 0.000 0.200 1010 D C 2.082 178.466 176.300 0.139 0.000 0.978 1010 D CA 1.817 55.852 54.000 0.059 0.000 0.833 1010 D CB -0.157 40.650 40.800 0.011 0.000 0.961 1010 D HN 0.264 nan 8.370 nan 0.000 0.470 1011 K N 1.930 122.383 120.400 0.089 0.000 2.002 1011 K HA -0.167 4.158 4.320 0.009 0.000 0.209 1011 K C 2.049 178.702 176.600 0.089 0.000 1.048 1011 K CA 1.454 57.788 56.287 0.078 0.000 0.930 1011 K CB -0.946 31.582 32.500 0.047 0.000 0.714 1011 K HN 0.179 nan 8.250 nan 0.000 0.438 1012 K N -0.991 119.463 120.400 0.089 0.000 2.103 1012 K HA -0.072 4.254 4.320 0.009 0.000 0.207 1012 K C 2.072 178.733 176.600 0.102 0.000 1.048 1012 K CA 1.508 57.842 56.287 0.077 0.000 0.930 1012 K CB -0.354 32.189 32.500 0.071 0.000 0.716 1012 K HN 0.424 nan 8.250 nan 0.000 0.444 1013 F N 1.588 121.539 119.950 0.000 0.000 2.146 1013 F HA -0.118 4.415 4.527 0.009 0.000 0.298 1013 F C 1.706 177.507 175.800 0.000 0.000 1.096 1013 F CA 1.239 59.239 58.000 0.000 0.000 1.275 1013 F CB 0.034 39.033 39.000 -0.001 0.000 1.008 1013 F HN -0.116 nan 8.300 nan 0.000 0.480 1014 L N -0.175 121.118 121.223 0.117 0.000 2.270 1014 L HA -0.099 4.247 4.340 0.009 0.000 0.210 1014 L C 2.333 179.175 176.870 -0.048 0.000 1.104 1014 L CA 1.043 55.889 54.840 0.010 0.000 0.804 1014 L CB -0.829 41.293 42.059 0.105 0.000 0.937 1014 L HN 0.207 nan 8.230 nan 0.000 0.450 1015 E N 0.565 120.755 120.200 -0.017 0.000 2.217 1015 E HA -0.311 4.044 4.350 0.009 0.000 0.219 1015 E C 2.012 178.586 176.600 -0.045 0.000 1.070 1015 E CA 2.495 58.882 56.400 -0.021 0.000 0.889 1015 E CB 0.006 29.699 29.700 -0.011 0.000 0.768 1015 E HN 0.316 nan 8.360 nan 0.000 0.465 1016 V N 0.867 120.732 119.914 -0.083 0.000 2.453 1016 V HA -0.151 3.975 4.120 0.009 0.000 0.247 1016 V C 2.298 178.346 176.094 -0.075 0.000 1.048 1016 V CA 1.716 63.967 62.300 -0.082 0.000 1.049 1016 V CB -0.360 31.398 31.823 -0.108 0.000 0.672 1016 V HN 0.211 nan 8.190 nan 0.000 0.457 1017 E N 0.241 120.385 120.200 -0.092 0.000 2.076 1017 E HA -0.079 4.277 4.350 0.009 0.000 0.190 1017 E C 2.444 179.023 176.600 -0.035 0.000 0.979 1017 E CA 0.711 57.071 56.400 -0.067 0.000 0.807 1017 E CB -0.168 29.486 29.700 -0.076 0.000 0.761 1017 E HN 0.532 nan 8.360 nan 0.000 0.454 1018 R N 0.627 121.112 120.500 -0.026 0.000 2.083 1018 R HA -0.098 4.247 4.340 0.009 0.000 0.237 1018 R C 2.371 178.669 176.300 -0.003 0.000 1.137 1018 R CA 1.316 57.412 56.100 -0.006 0.000 0.951 1018 R CB -0.417 29.885 30.300 0.002 0.000 0.851 1018 R HN 0.084 nan 8.270 nan 0.000 0.434 1019 A N 1.477 124.291 122.820 -0.010 0.000 1.892 1019 A HA -0.180 4.146 4.320 0.009 0.000 0.218 1019 A C 2.231 179.813 177.584 -0.003 0.000 1.188 1019 A CA 1.332 53.366 52.037 -0.006 0.000 0.631 1019 A CB -0.657 18.337 19.000 -0.011 0.000 0.822 1019 A HN 0.186 nan 8.150 nan 0.000 0.447 1020 L N -0.733 120.484 121.223 -0.011 0.000 1.970 1020 L HA -0.260 4.085 4.340 0.009 0.000 0.212 1020 L C 2.717 179.590 176.870 0.005 0.000 1.071 1020 L CA 2.181 57.016 54.840 -0.009 0.000 0.751 1020 L CB -0.552 41.494 42.059 -0.023 0.000 0.889 1020 L HN 0.409 nan 8.230 nan 0.000 0.432 1021 K N -0.449 119.956 120.400 0.007 0.000 2.002 1021 K HA -0.167 4.159 4.320 0.009 0.000 0.209 1021 K C 1.707 178.344 176.600 0.062 0.000 1.048 1021 K CA 0.893 57.201 56.287 0.034 0.000 0.930 1021 K CB -0.248 32.270 32.500 0.030 0.000 0.714 1021 K HN 0.080 nan 8.250 nan 0.000 0.438 1022 E N 0.528 120.750 120.200 0.036 0.000 2.428 1022 E HA -0.059 4.297 4.350 0.009 0.000 0.199 1022 E C 0.581 177.189 176.600 0.012 0.000 1.172 1022 E CA 0.102 56.515 56.400 0.021 0.000 0.941 1022 E CB 0.110 29.815 29.700 0.008 0.000 1.001 1022 E HN 0.358 nan 8.360 nan 0.000 0.501 1023 A N -0.929 121.907 122.820 0.025 0.000 2.287 1023 A HA 0.423 4.748 4.320 0.009 0.000 0.214 1023 A C 1.722 179.325 177.584 0.032 0.000 1.228 1023 A CA 0.586 52.636 52.037 0.022 0.000 0.939 1023 A CB 0.584 19.596 19.000 0.020 0.000 0.992 1023 A HN 0.198 nan 8.150 nan 0.000 0.502 1024 A N -1.298 121.556 122.820 0.056 0.000 2.287 1024 A HA 0.453 4.778 4.320 0.009 0.000 0.214 1024 A C 1.565 179.183 177.584 0.057 0.000 1.228 1024 A CA 0.617 52.702 52.037 0.081 0.000 0.939 1024 A CB -0.108 18.974 19.000 0.136 0.000 0.992 1024 A HN 0.420 nan 8.150 nan 0.000 0.502 1025 L N 0.153 121.398 121.223 0.038 0.000 2.298 1025 L HA 0.173 4.519 4.340 0.009 0.000 0.209 1025 L C 1.714 178.479 176.870 -0.176 0.000 1.084 1025 L CA 1.578 56.355 54.840 -0.104 0.000 0.816 1025 L CB -0.598 41.461 42.059 0.001 0.000 0.967 1025 L HN 0.517 nan 8.230 nan 0.000 0.460 1026 N N -0.404 118.218 118.700 -0.131 0.000 2.106 1026 N HA -0.106 4.639 4.740 0.009 0.000 0.188 1026 N C -0.829 174.506 175.510 -0.290 0.000 1.029 1026 N CA 1.261 54.175 53.050 -0.227 0.000 0.848 1026 N CB -0.473 37.928 38.487 -0.144 0.000 1.007 1026 N HN 0.210 nan 8.380 nan 0.000 0.423 1027 P HA -0.147 nan 4.420 nan 0.000 0.215 1027 P C 1.590 178.830 177.300 -0.100 0.000 1.157 1027 P CA 0.853 63.933 63.100 -0.033 0.000 0.874 1027 P CB -0.081 31.642 31.700 0.039 0.000 0.790 1028 L N -0.657 120.468 121.223 -0.164 0.000 2.131 1028 L HA -0.103 4.243 4.340 0.009 0.000 0.210 1028 L C 2.249 179.032 176.870 -0.145 0.000 1.092 1028 L CA 1.745 56.467 54.840 -0.197 0.000 0.759 1028 L CB -0.750 41.104 42.059 -0.342 0.000 0.903 1028 L HN -0.195 nan 8.230 nan 0.000 0.435 1029 R N -1.614 118.757 120.500 -0.215 0.000 2.075 1029 R HA -0.113 4.233 4.340 0.009 0.000 0.232 1029 R C 2.180 178.455 176.300 -0.043 0.000 1.126 1029 R CA 1.714 57.711 56.100 -0.172 0.000 0.963 1029 R CB -0.474 29.671 30.300 -0.259 0.000 0.858 1029 R HN 0.586 nan 8.270 nan 0.000 0.435 1030 H N -0.508 118.558 119.070 -0.008 0.000 2.363 1030 H HA 0.016 4.577 4.556 0.009 0.000 0.301 1030 H C 2.141 177.475 175.328 0.010 0.000 1.074 1030 H CA 0.684 56.734 56.048 0.004 0.000 1.354 1030 H CB 0.080 29.853 29.762 0.019 0.000 1.397 1030 H HN 0.280 nan 8.280 nan 0.000 0.516 1031 A N 0.608 123.513 122.820 0.142 0.000 1.865 1031 A HA -0.208 4.118 4.320 0.009 0.000 0.217 1031 A C 2.384 180.030 177.584 0.103 0.000 1.191 1031 A CA 2.149 54.260 52.037 0.123 0.000 0.623 1031 A CB -1.062 18.044 19.000 0.177 0.000 0.826 1031 A HN 0.366 nan 8.150 nan 0.000 0.444 1032 T N -0.410 114.264 114.554 0.199 0.000 2.699 1032 T HA -0.175 4.181 4.350 0.009 0.000 0.268 1032 T C 1.910 176.666 174.700 0.093 0.000 1.036 1032 T CA 1.831 64.043 62.100 0.188 0.000 1.147 1032 T CB -0.255 68.712 68.868 0.164 0.000 0.862 1032 T HN 0.580 nan 8.240 nan 0.000 0.446 1033 E N 1.330 121.568 120.200 0.064 0.000 2.047 1033 E HA -0.077 4.279 4.350 0.009 0.000 0.191 1033 E C 2.582 179.162 176.600 -0.033 0.000 0.987 1033 E CA 1.926 58.345 56.400 0.032 0.000 0.799 1033 E CB -0.541 29.201 29.700 0.069 0.000 0.752 1033 E HN 0.618 nan 8.360 nan 0.000 0.449 1034 E N 0.040 120.211 120.200 -0.049 0.000 2.085 1034 E HA -0.161 4.195 4.350 0.009 0.000 0.194 1034 E C 2.007 178.467 176.600 -0.233 0.000 0.994 1034 E CA 1.695 58.025 56.400 -0.116 0.000 0.801 1034 E CB -0.640 29.006 29.700 -0.091 0.000 0.743 1034 E HN 0.192 nan 8.360 nan 0.000 0.453 1035 L N -1.761 119.238 121.223 -0.373 0.000 2.194 1035 L HA 0.238 4.584 4.340 0.009 0.000 0.197 1035 L C 1.859 178.414 176.870 -0.526 0.000 1.106 1035 L CA 1.131 55.511 54.840 -0.768 0.000 0.785 1035 L CB -0.426 40.757 42.059 -1.460 0.000 0.960 1035 L HN 0.394 nan 8.230 nan 0.000 0.465 1036 F N -0.278 119.635 119.950 -0.062 0.000 2.645 1036 F HA 0.317 4.849 4.527 0.009 0.000 0.300 1036 F C 1.963 177.805 175.800 0.070 0.000 1.115 1036 F CA 0.081 58.216 58.000 0.225 0.000 1.355 1036 F CB -1.334 37.744 39.000 0.130 0.000 1.026 1036 F HN 0.027 nan 8.300 nan 0.000 0.536 1037 G N 0.779 109.600 108.800 0.034 0.000 2.587 1037 G HA2 -0.293 3.672 3.960 0.009 0.000 0.217 1037 G HA3 -0.293 3.672 3.960 0.009 0.000 0.217 1037 G C 1.539 176.380 174.900 -0.099 0.000 1.240 1037 G CA 1.360 46.444 45.100 -0.027 0.000 0.794 1037 G HN 0.215 nan 8.290 nan 0.000 0.580 1038 D N 0.719 120.942 120.400 -0.295 0.000 2.126 1038 D HA -0.143 4.503 4.640 0.009 0.000 0.190 1038 D C 2.349 178.467 176.300 -0.302 0.000 1.001 1038 D CA 1.141 54.908 54.000 -0.388 0.000 0.841 1038 D CB -0.523 39.879 40.800 -0.663 0.000 0.949 1038 D HN 0.456 nan 8.370 nan 0.000 0.446 1039 F N 0.674 120.569 119.950 -0.093 0.000 2.126 1039 F HA -0.125 4.407 4.527 0.009 0.000 0.299 1039 F C 2.558 178.349 175.800 -0.015 0.000 1.096 1039 F CA 0.361 58.310 58.000 -0.085 0.000 1.255 1039 F CB -0.457 38.549 39.000 0.010 0.000 0.997 1039 F HN -0.093 nan 8.300 nan 0.000 0.479 1040 L N -0.474 120.874 121.223 0.209 0.000 2.362 1040 L HA -0.095 4.251 4.340 0.009 0.000 0.219 1040 L C 1.097 178.005 176.870 0.063 0.000 1.134 1040 L CA 0.900 55.816 54.840 0.127 0.000 0.807 1040 L CB -0.507 41.619 42.059 0.112 0.000 0.927 1040 L HN 0.046 nan 8.230 nan 0.000 0.447 1044 N N 0.908 119.641 118.700 0.055 0.000 2.642 1044 N HA -0.191 4.555 4.740 0.009 0.000 0.269 1044 N C -0.666 174.864 175.510 0.034 0.000 1.073 1044 N CA 1.533 54.615 53.050 0.053 0.000 0.748 1044 N CB -1.629 36.890 38.487 0.054 0.000 0.894 1044 N HN 0.470 nan 8.380 nan 0.000 0.548 1045 I N -4.386 116.203 120.570 0.032 0.000 2.730 1045 I HA 0.581 4.757 4.170 0.009 0.000 0.298 1045 I C 0.837 176.955 176.117 0.001 0.000 1.089 1045 I CA -0.833 60.476 61.300 0.015 0.000 1.041 1045 I CB 2.516 40.545 38.000 0.049 0.000 1.235 1045 I HN -0.075 nan 8.210 nan 0.000 0.423 1046 T N 1.510 116.039 114.554 -0.042 0.000 3.003 1046 T HA 0.310 4.665 4.350 0.009 0.000 0.261 1046 T C -0.177 174.510 174.700 -0.021 0.000 1.003 1046 T CA 0.348 62.425 62.100 -0.038 0.000 0.917 1046 T CB -0.072 68.748 68.868 -0.080 0.000 1.084 1046 T HN 0.806 nan 8.240 nan 0.000 0.522 1047 E N 0.133 120.326 120.200 -0.012 0.000 2.478 1047 E HA 0.390 4.745 4.350 0.009 0.000 0.293 1047 E C -1.972 174.702 176.600 0.123 0.000 1.011 1047 E CA -0.438 55.995 56.400 0.056 0.000 0.834 1047 E CB 1.039 30.786 29.700 0.078 0.000 1.226 1047 E HN 0.232 nan 8.360 nan 0.000 0.419 1048 I N 3.895 124.547 120.570 0.137 0.000 2.390 1048 I HA 0.426 4.602 4.170 0.009 0.000 0.283 1048 I C -0.693 175.551 176.117 0.210 0.000 1.016 1048 I CA -0.731 60.664 61.300 0.159 0.000 1.151 1048 I CB 1.049 39.108 38.000 0.100 0.000 1.293 1048 I HN 0.486 nan 8.210 nan 0.000 0.458 1049 C N 5.538 125.033 119.300 0.326 0.000 2.391 1049 C HA 0.551 5.017 4.460 0.009 0.000 0.339 1049 C C -0.513 174.719 174.990 0.404 0.000 1.205 1049 C CA -0.598 58.613 59.018 0.321 0.000 1.937 1049 C CB 1.322 29.224 27.740 0.270 0.000 2.341 1049 C HN 0.604 nan 8.230 nan 0.000 0.516 1050 Y N 1.672 122.122 120.300 0.250 0.000 2.373 1050 Y HA 0.372 4.927 4.550 0.009 0.000 0.336 1050 Y C 0.227 176.256 175.900 0.214 0.000 0.979 1050 Y CA -0.666 57.599 58.100 0.274 0.000 1.080 1050 Y CB 1.003 39.703 38.460 0.400 0.000 1.190 1050 Y HN 0.788 nan 8.280 nan 0.000 0.446 1051 N N 3.707 122.138 118.700 -0.448 0.000 2.321 1051 N HA 0.229 4.975 4.740 0.009 0.000 0.242 1051 N C 0.706 175.950 175.510 -0.444 0.000 1.141 1051 N CA 0.229 53.086 53.050 -0.321 0.000 0.864 1051 N CB 0.709 39.095 38.487 -0.168 0.000 1.100 1051 N HN 1.024 nan 8.380 nan 0.000 0.510 1052 G N 1.968 110.243 108.800 -0.876 0.000 2.258 1052 G HA2 -0.319 3.647 3.960 0.009 0.000 0.274 1052 G HA3 -0.319 3.647 3.960 0.009 0.000 0.274 1052 G C 0.330 175.102 174.900 -0.213 0.000 1.021 1052 G CA 0.416 45.293 45.100 -0.371 0.000 0.798 1052 G HN 0.471 nan 8.290 nan 0.000 0.507 1053 N N 0.157 118.651 118.700 -0.342 0.000 2.433 1053 N HA 0.214 4.960 4.740 0.009 0.000 0.270 1053 N C 1.188 176.702 175.510 0.008 0.000 1.354 1053 N CA -0.064 52.935 53.050 -0.085 0.000 0.889 1053 N CB -0.051 38.402 38.487 -0.058 0.000 1.285 1053 N HN 0.220 nan 8.380 nan 0.000 0.503 1054 K N -1.087 119.409 120.400 0.159 0.000 3.274 1054 K HA -0.121 4.204 4.320 0.009 0.000 0.300 1054 K C -0.973 175.653 176.600 0.044 0.000 1.230 1054 K CA 0.510 56.891 56.287 0.156 0.000 0.884 1054 K CB -2.189 30.351 32.500 0.066 0.000 1.242 1054 K HN 0.144 nan 8.250 nan 0.000 0.467 1055 V N 0.923 120.883 119.914 0.077 0.000 2.623 1055 V HA 0.349 4.474 4.120 0.009 0.000 0.304 1055 V C 0.031 176.107 176.094 -0.031 0.000 1.054 1055 V CA -0.986 61.252 62.300 -0.104 0.000 0.882 1055 V CB 2.522 34.196 31.823 -0.249 0.000 1.002 1055 V HN -0.054 nan 8.190 nan 0.000 0.424 1056 V N 3.834 123.668 119.914 -0.134 0.000 2.370 1056 V HA 0.401 4.526 4.120 0.009 0.000 0.279 1056 V C -0.848 175.178 176.094 -0.114 0.000 1.029 1056 V CA -0.515 61.727 62.300 -0.097 0.000 0.870 1056 V CB 1.244 32.692 31.823 -0.624 0.000 0.984 1056 V HN 0.881 nan 8.190 nan 0.000 0.451 1057 W N 3.866 125.235 121.300 0.114 0.000 2.335 1057 W HA 0.647 5.312 4.660 0.009 0.000 0.307 1057 W C -0.415 176.325 176.519 0.369 0.000 1.117 1057 W CA -0.551 56.934 57.345 0.234 0.000 1.228 1057 W CB 1.518 31.032 29.460 0.090 0.000 1.240 1057 W HN 0.279 nan 8.180 nan 0.000 0.468 1058 V N 5.626 125.915 119.914 0.625 0.000 2.448 1058 V HA 0.332 4.458 4.120 0.009 0.000 0.295 1058 V C -0.630 175.636 176.094 0.285 0.000 1.025 1058 V CA -1.118 61.435 62.300 0.422 0.000 0.859 1058 V CB 1.403 33.424 31.823 0.330 0.000 0.988 1058 V HN 0.280 nan 8.190 nan 0.000 0.431 1059 L N 6.177 127.355 121.223 -0.075 0.000 2.275 1059 L HA 0.529 4.875 4.340 0.009 0.000 0.288 1059 L C 0.063 176.782 176.870 -0.253 0.000 1.046 1059 L CA -0.025 54.486 54.840 -0.548 0.000 0.805 1059 L CB 0.804 42.155 42.059 -1.179 0.000 1.193 1059 L HN 0.585 nan 8.230 nan 0.000 0.426 1060 K N 3.585 123.860 120.400 -0.208 0.000 2.087 1060 K HA 0.304 4.630 4.320 0.009 0.000 0.255 1060 K C 0.800 177.318 176.600 -0.135 0.000 0.988 1060 K CA -0.704 55.522 56.287 -0.102 0.000 0.915 1060 K CB 0.680 33.157 32.500 -0.039 0.000 1.043 1060 K HN 0.484 nan 8.250 nan 0.000 0.457 1061 N N 1.816 120.470 118.700 -0.077 0.000 2.272 1061 N HA -0.169 4.577 4.740 0.009 0.000 0.185 1061 N C 0.784 176.234 175.510 -0.101 0.000 1.014 1061 N CA 1.057 54.060 53.050 -0.079 0.000 0.870 1061 N CB -0.291 38.176 38.487 -0.034 0.000 0.975 1061 N HN 0.589 nan 8.380 nan 0.000 0.433 1062 N N 0.171 118.816 118.700 -0.091 0.000 2.413 1062 N HA 0.027 4.773 4.740 0.009 0.000 0.207 1062 N C 0.898 176.326 175.510 -0.137 0.000 1.206 1062 N CA 0.705 53.697 53.050 -0.097 0.000 0.832 1062 N CB -0.517 37.937 38.487 -0.056 0.000 1.037 1062 N HN 0.155 nan 8.380 nan 0.000 0.467 1063 G N -0.220 108.469 108.800 -0.185 0.000 2.166 1063 G HA2 -0.357 3.609 3.960 0.009 0.000 0.260 1063 G HA3 -0.357 3.609 3.960 0.009 0.000 0.260 1063 G C -0.263 174.501 174.900 -0.226 0.000 0.986 1063 G CA 0.598 45.559 45.100 -0.232 0.000 0.683 1063 G HN 0.698 nan 8.290 nan 0.000 0.527 1064 E N -0.670 119.419 120.200 -0.185 0.000 2.231 1064 E HA 0.471 4.827 4.350 0.009 0.000 0.277 1064 E C -0.599 175.932 176.600 -0.115 0.000 0.999 1064 E CA -1.221 55.127 56.400 -0.087 0.000 0.827 1064 E CB 0.672 30.366 29.700 -0.010 0.000 1.101 1064 E HN 0.282 nan 8.360 nan 0.000 0.393 1065 W N 3.015 124.371 121.300 0.093 0.000 2.349 1065 W HA 0.278 4.945 4.660 0.010 0.000 0.309 1065 W C 0.084 176.735 176.519 0.220 0.000 1.083 1065 W CA -0.519 56.933 57.345 0.178 0.000 1.224 1065 W CB 1.422 30.987 29.460 0.176 0.000 1.256 1065 W HN 0.339 nan 8.180 nan 0.000 0.461 1066 Q N 5.575 125.654 119.800 0.464 0.000 2.331 1066 Q HA 0.377 4.723 4.340 0.009 0.000 0.267 1066 Q C -2.322 173.716 176.000 0.063 0.000 1.006 1066 Q CA -1.888 54.027 55.803 0.187 0.000 0.818 1066 Q CB 2.908 31.720 28.738 0.123 0.000 1.276 1066 Q HN 0.090 nan 8.270 nan 0.000 0.450 1067 P HA 0.459 nan 4.420 nan 0.000 0.290 1067 P C -1.272 175.558 177.300 -0.784 0.000 1.283 1067 P CA -0.520 62.073 63.100 -0.844 0.000 0.869 1067 P CB 1.129 31.883 31.700 -1.576 0.000 1.100 1068 F N 0.007 119.713 119.950 -0.405 0.000 2.547 1068 F HA 0.240 4.773 4.527 0.009 0.000 0.316 1068 F C 0.518 176.193 175.800 -0.208 0.000 1.121 1068 F CA -0.603 57.288 58.000 -0.182 0.000 0.911 1068 F CB 1.541 40.583 39.000 0.071 0.000 1.179 1068 F HN 0.157 nan 8.300 nan 0.000 0.443 1069 D N 2.645 123.041 120.400 -0.008 0.000 2.358 1069 D HA 0.231 4.876 4.640 0.009 0.000 0.258 1069 D C 0.511 176.780 176.300 -0.050 0.000 1.223 1069 D CA 0.411 54.376 54.000 -0.058 0.000 0.886 1069 D CB 1.335 42.101 40.800 -0.057 0.000 1.120 1069 D HN 0.408 nan 8.370 nan 0.000 0.482 1070 V N 1.793 121.626 119.914 -0.135 0.000 3.159 1070 V HA 0.266 4.392 4.120 0.009 0.000 0.333 1070 V C 1.863 177.882 176.094 -0.125 0.000 1.424 1070 V CA -0.419 61.748 62.300 -0.221 0.000 1.125 1070 V CB -0.061 31.340 31.823 -0.703 0.000 1.075 1070 V HN 0.331 nan 8.190 nan 0.000 0.482 1071 R N 0.935 121.400 120.500 -0.059 0.000 2.154 1071 R HA -0.105 4.241 4.340 0.009 0.000 0.248 1071 R C 0.575 176.880 176.300 0.009 0.000 1.155 1071 R CA 1.821 57.916 56.100 -0.009 0.000 0.979 1071 R CB -0.056 30.239 30.300 -0.007 0.000 0.869 1071 R HN 0.546 nan 8.270 nan 0.000 0.452 1072 D N 0.472 120.871 120.400 -0.002 0.000 3.071 1072 D HA 0.123 4.769 4.640 0.009 0.000 0.259 1072 D C -0.436 175.873 176.300 0.016 0.000 1.331 1072 D CA 0.185 54.189 54.000 0.007 0.000 0.861 1072 D CB 0.319 41.117 40.800 -0.003 0.000 1.059 1072 D HN 0.094 nan 8.370 nan 0.000 0.486 1073 R N 0.459 120.987 120.500 0.046 0.000 2.575 1073 R HA 0.182 4.528 4.340 0.009 0.000 0.293 1073 R C 0.914 177.264 176.300 0.084 0.000 0.983 1073 R CA -0.750 55.393 56.100 0.071 0.000 0.887 1073 R CB 2.243 32.624 30.300 0.135 0.000 1.184 1073 R HN -0.229 nan 8.270 nan 0.000 0.445 1074 K N 2.693 123.114 120.400 0.035 0.000 2.057 1074 K HA -0.083 4.242 4.320 0.009 0.000 0.207 1074 K C 1.693 178.288 176.600 -0.010 0.000 1.049 1074 K CA 2.122 58.418 56.287 0.015 0.000 0.931 1074 K CB -0.259 32.238 32.500 -0.006 0.000 0.714 1074 K HN 0.694 nan 8.250 nan 0.000 0.440 1075 A N -0.211 122.575 122.820 -0.056 0.000 1.997 1075 A HA -0.143 4.182 4.320 0.009 0.000 0.221 1075 A C 1.022 178.351 177.584 -0.425 0.000 1.172 1075 A CA 1.438 53.327 52.037 -0.246 0.000 0.645 1075 A CB -0.759 18.031 19.000 -0.349 0.000 0.813 1075 A HN 0.327 nan 8.150 nan 0.000 0.454 1076 F N 0.752 120.607 119.950 -0.158 0.000 2.753 1076 F HA 0.359 4.891 4.527 0.009 0.000 0.314 1076 F C 0.411 176.185 175.800 -0.042 0.000 1.215 1076 F CA -0.040 57.861 58.000 -0.164 0.000 1.243 1076 F CB 0.294 39.162 39.000 -0.219 0.000 1.400 1076 F HN -0.111 nan 8.300 nan 0.000 0.548 1077 S N 0.619 116.350 115.700 0.051 0.000 2.482 1077 S HA 0.398 4.874 4.470 0.009 0.000 0.303 1077 S C 1.227 175.869 174.600 0.071 0.000 1.091 1077 S CA -0.722 57.522 58.200 0.073 0.000 1.057 1077 S CB 1.730 64.959 63.200 0.047 0.000 1.031 1077 S HN 0.385 nan 8.310 nan 0.000 0.485 1078 L N 2.072 123.351 121.223 0.094 0.000 2.054 1078 L HA -0.301 4.045 4.340 0.009 0.000 0.220 1078 L C 2.742 179.665 176.870 0.089 0.000 1.081 1078 L CA 2.031 56.931 54.840 0.100 0.000 0.780 1078 L CB -0.909 41.204 42.059 0.090 0.000 0.893 1078 L HN 0.832 nan 8.230 nan 0.000 0.438 1079 S N -0.695 115.048 115.700 0.071 0.000 2.368 1079 S HA -0.177 4.298 4.470 0.009 0.000 0.225 1079 S C 2.106 176.761 174.600 0.092 0.000 1.030 1079 S CA 0.744 58.985 58.200 0.069 0.000 0.999 1079 S CB -0.351 62.875 63.200 0.042 0.000 0.844 1079 S HN 0.319 nan 8.310 nan 0.000 0.459 1080 R N 1.112 121.649 120.500 0.063 0.000 2.092 1080 R HA 0.299 4.644 4.340 0.009 0.000 0.231 1080 R C 1.329 177.664 176.300 0.058 0.000 1.119 1080 R CA 0.293 56.425 56.100 0.053 0.000 0.970 1080 R CB -1.135 29.139 30.300 -0.043 0.000 0.864 1080 R HN 0.450 nan 8.270 nan 0.000 0.440 1084 F N 2.492 122.362 119.950 -0.134 0.000 2.102 1084 F HA 0.126 4.658 4.527 0.009 0.000 0.298 1084 F C 2.352 178.104 175.800 -0.080 0.000 1.105 1084 F CA 2.590 60.484 58.000 -0.176 0.000 1.239 1084 F CB -0.883 38.079 39.000 -0.064 0.000 0.991 1084 F HN 0.267 nan 8.300 nan 0.000 0.474 1085 A N 1.249 124.008 122.820 -0.102 0.000 1.873 1085 A HA -0.244 4.081 4.320 0.009 0.000 0.218 1085 A C 2.332 179.808 177.584 -0.180 0.000 1.193 1085 A CA 2.161 54.092 52.037 -0.177 0.000 0.629 1085 A CB -0.882 18.143 19.000 0.041 0.000 0.826 1085 A HN 0.526 nan 8.150 nan 0.000 0.447 1086 R N -1.112 119.348 120.500 -0.068 0.000 2.120 1086 R HA -0.129 4.217 4.340 0.009 0.000 0.234 1086 R C 2.206 178.458 176.300 -0.080 0.000 1.123 1086 R CA 1.325 57.407 56.100 -0.030 0.000 0.975 1086 R CB -0.969 29.363 30.300 0.054 0.000 0.866 1086 R HN 0.585 nan 8.270 nan 0.000 0.446 1087 C N 0.184 119.379 119.300 -0.175 0.000 2.413 1087 C HA -0.157 4.308 4.460 0.009 0.000 0.276 1087 C C 2.998 177.881 174.990 -0.178 0.000 1.248 1087 C CA 0.425 59.327 59.018 -0.192 0.000 1.742 1087 C CB -0.780 26.771 27.740 -0.316 0.000 2.017 1087 C HN 0.643 nan 8.230 nan 0.000 0.481 1088 C N 0.410 119.518 119.300 -0.320 0.000 2.429 1088 C HA -0.033 4.433 4.460 0.009 0.000 0.277 1088 C C 3.032 177.999 174.990 -0.038 0.000 1.262 1088 C CA 1.148 60.038 59.018 -0.214 0.000 1.733 1088 C CB -1.514 26.009 27.740 -0.361 0.000 2.010 1088 C HN 0.712 nan 8.230 nan 0.000 0.483 1089 A N 1.773 124.554 122.820 -0.066 0.000 1.842 1089 A HA -0.230 4.096 4.320 0.009 0.000 0.217 1089 A C 2.320 179.907 177.584 0.004 0.000 1.206 1089 A CA 3.152 55.175 52.037 -0.022 0.000 0.630 1089 A CB -1.357 17.632 19.000 -0.019 0.000 0.839 1089 A HN 0.711 nan 8.150 nan 0.000 0.447 1090 S N -0.855 114.853 115.700 0.013 0.000 2.380 1090 S HA -0.274 4.202 4.470 0.009 0.000 0.229 1090 S C 1.790 176.418 174.600 0.046 0.000 1.043 1090 S CA 1.816 60.031 58.200 0.024 0.000 1.038 1090 S CB -0.931 62.290 63.200 0.035 0.000 0.872 1090 S HN 0.609 nan 8.310 nan 0.000 0.456 1091 F N 2.785 122.688 119.950 -0.077 0.000 2.120 1091 F HA -0.028 4.504 4.527 0.009 0.000 0.300 1091 F C 1.856 177.617 175.800 -0.065 0.000 1.095 1091 F CA 1.466 59.420 58.000 -0.077 0.000 1.249 1091 F CB -0.221 38.718 39.000 -0.101 0.000 0.995 1091 F HN 0.050 nan 8.300 nan 0.000 0.480 1092 K N 1.064 121.360 120.400 -0.172 0.000 2.446 1092 K HA 0.080 4.406 4.320 0.009 0.000 0.203 1092 K C -0.254 176.258 176.600 -0.147 0.000 1.027 1092 K CA 0.014 56.153 56.287 -0.247 0.000 1.166 1092 K CB -0.356 32.070 32.500 -0.124 0.000 0.869 1092 K HN 0.328 nan 8.250 nan 0.000 0.504 1093 K N 1.202 121.534 120.400 -0.112 0.000 3.939 1093 K HA -0.221 4.105 4.320 0.009 0.000 0.281 1093 K C -0.599 175.975 176.600 -0.042 0.000 0.981 1093 K CA 0.880 57.125 56.287 -0.069 0.000 0.833 1093 K CB -0.907 31.545 32.500 -0.079 0.000 1.501 1093 K HN 0.196 nan 8.250 nan 0.000 0.445 1094 K N -0.505 119.880 120.400 -0.026 0.000 2.507 1094 K HA 0.519 4.845 4.320 0.009 0.000 0.284 1094 K C -0.764 175.835 176.600 -0.002 0.000 1.038 1094 K CA -0.923 55.357 56.287 -0.012 0.000 0.903 1094 K CB 2.199 34.692 32.500 -0.012 0.000 1.531 1094 K HN 0.109 nan 8.250 nan 0.000 0.430 1095 T N 0.316 114.874 114.554 0.007 0.000 2.893 1095 T HA 0.654 5.010 4.350 0.009 0.000 0.293 1095 T C -1.611 173.104 174.700 0.025 0.000 1.027 1095 T CA -0.692 61.417 62.100 0.016 0.000 0.988 1095 T CB 0.877 69.757 68.868 0.020 0.000 1.043 1095 T HN 0.518 nan 8.240 nan 0.000 0.461 1096 I N 4.217 124.806 120.570 0.032 0.000 2.498 1096 I HA 0.661 4.837 4.170 0.009 0.000 0.290 1096 I C -1.478 174.680 176.117 0.068 0.000 1.032 1096 I CA -0.382 60.943 61.300 0.042 0.000 1.073 1096 I CB 1.544 39.560 38.000 0.028 0.000 1.251 1096 I HN 0.961 nan 8.210 nan 0.000 0.426 1097 D N 2.974 123.428 120.400 0.089 0.000 2.825 1097 D HA 0.268 4.913 4.640 0.009 0.000 0.327 1097 D C -0.992 175.380 176.300 0.121 0.000 1.277 1097 D CA -0.661 53.423 54.000 0.140 0.000 0.950 1097 D CB 0.723 41.642 40.800 0.199 0.000 1.438 1097 D HN 0.451 nan 8.370 nan 0.000 0.526 1098 N N -1.486 117.301 118.700 0.145 0.000 2.268 1098 N HA 0.213 4.958 4.740 0.009 0.000 0.204 1098 N C -0.458 174.800 175.510 -0.419 0.000 1.124 1098 N CA 0.015 52.982 53.050 -0.139 0.000 0.838 1098 N CB 0.348 38.681 38.487 -0.256 0.000 0.994 1098 N HN 0.240 nan 8.380 nan 0.000 0.489 1099 Y N 0.158 120.469 120.300 0.019 0.000 3.034 1099 Y HA 0.283 4.838 4.550 0.009 0.000 0.139 1099 Y C 1.542 177.450 175.900 0.014 0.000 0.876 1099 Y CA -0.361 57.748 58.100 0.015 0.000 1.866 1099 Y CB 0.001 38.469 38.460 0.014 0.000 1.273 1099 Y HN -0.142 nan 8.280 nan 0.000 0.317 1100 E N 0.816 121.144 120.200 0.214 0.000 2.502 1100 E HA 0.089 4.445 4.350 0.009 0.000 0.194 1100 E C -0.555 176.091 176.600 0.077 0.000 1.062 1100 E CA 0.450 56.916 56.400 0.110 0.000 0.867 1100 E CB -0.173 29.578 29.700 0.084 0.000 0.888 1100 E HN 0.442 nan 8.360 nan 0.000 0.510 1101 N N 0.648 119.399 118.700 0.084 0.000 2.651 1101 N HA 0.087 4.833 4.740 0.009 0.000 0.277 1101 N C -2.222 173.320 175.510 0.053 0.000 1.787 1101 N CA -0.720 52.365 53.050 0.058 0.000 0.818 1101 N CB 1.478 39.997 38.487 0.053 0.000 1.316 1101 N HN 0.031 nan 8.380 nan 0.000 0.503 1102 P HA 0.088 nan 4.420 nan 0.000 0.227 1102 P C 0.433 177.751 177.300 0.031 0.000 1.161 1102 P CA 0.503 63.621 63.100 0.031 0.000 0.788 1102 P CB 1.088 32.794 31.700 0.009 0.000 0.822 1103 I N 0.785 121.372 120.570 0.028 0.000 2.359 1103 I HA 0.304 4.479 4.170 0.009 0.000 0.294 1103 I C -0.078 176.054 176.117 0.026 0.000 0.987 1103 I CA -1.042 60.274 61.300 0.027 0.000 1.225 1103 I CB 1.587 39.600 38.000 0.021 0.000 1.366 1103 I HN -0.172 nan 8.210 nan 0.000 0.466 1104 L N 5.272 126.511 121.223 0.026 0.000 2.409 1104 L HA 0.613 4.958 4.340 0.009 0.000 0.262 1104 L C -1.004 175.876 176.870 0.016 0.000 0.992 1104 L CA -0.028 54.823 54.840 0.017 0.000 0.817 1104 L CB 2.355 44.419 42.059 0.008 0.000 1.350 1104 L HN 0.480 nan 8.230 nan 0.000 0.411 1105 S N 2.406 118.113 115.700 0.012 0.000 2.756 1105 S HA 0.825 5.300 4.470 0.009 0.000 0.303 1105 S C -0.725 173.879 174.600 0.007 0.000 1.135 1105 S CA -0.445 57.764 58.200 0.014 0.000 1.066 1105 S CB 1.398 64.611 63.200 0.020 0.000 1.008 1105 S HN 0.795 nan 8.310 nan 0.000 0.482 1106 S N 2.739 118.443 115.700 0.005 0.000 2.929 1106 S HA 0.706 5.182 4.470 0.009 0.000 0.311 1106 S C -1.614 173.007 174.600 0.034 0.000 1.213 1106 S CA -0.666 57.544 58.200 0.016 0.000 0.908 1106 S CB 0.966 64.173 63.200 0.011 0.000 1.287 1106 S HN 0.668 nan 8.310 nan 0.000 0.594 1107 N N -0.348 118.410 118.700 0.097 0.000 2.647 1107 N HA 0.612 5.357 4.740 0.009 0.000 0.266 1107 N C -1.333 174.217 175.510 0.066 0.000 1.373 1107 N CA -0.694 52.413 53.050 0.095 0.000 0.807 1107 N CB 0.941 39.504 38.487 0.126 0.000 1.513 1107 N HN 0.437 nan 8.380 nan 0.000 0.505 1108 L N 0.323 121.537 121.223 -0.015 0.000 2.472 1108 L HA 0.498 4.844 4.340 0.009 0.000 0.256 1108 L C 1.530 178.252 176.870 -0.247 0.000 1.111 1108 L CA -0.582 54.180 54.840 -0.131 0.000 0.800 1108 L CB 0.353 42.377 42.059 -0.058 0.000 1.286 1108 L HN 0.743 nan 8.230 nan 0.000 0.479 1109 A N 0.089 122.701 122.820 -0.345 0.000 1.940 1109 A HA -0.160 4.165 4.320 0.009 0.000 0.219 1109 A C 1.637 179.144 177.584 -0.128 0.000 1.176 1109 A CA 1.640 53.460 52.037 -0.362 0.000 0.631 1109 A CB -0.536 18.296 19.000 -0.280 0.000 0.814 1109 A HN 0.831 nan 8.150 nan 0.000 0.446 1110 N N -1.240 117.412 118.700 -0.081 0.000 2.398 1110 N HA 0.123 4.869 4.740 0.009 0.000 0.188 1110 N C 1.132 176.627 175.510 -0.024 0.000 1.122 1110 N CA 1.073 54.100 53.050 -0.038 0.000 0.866 1110 N CB 0.559 39.029 38.487 -0.028 0.000 0.970 1110 N HN 0.674 nan 8.380 nan 0.000 0.462 1111 G N 1.218 110.013 108.800 -0.008 0.000 2.179 1111 G HA2 -0.219 3.747 3.960 0.009 0.000 0.220 1111 G HA3 -0.219 3.747 3.960 0.009 0.000 0.220 1111 G C -0.180 174.719 174.900 -0.001 0.000 0.990 1111 G CA -0.240 44.859 45.100 -0.002 0.000 0.646 1111 G HN 0.423 nan 8.290 nan 0.000 0.517 1112 E N 0.910 121.109 120.200 -0.001 0.000 2.376 1112 E HA 0.505 4.860 4.350 0.009 0.000 0.266 1112 E C 0.564 177.168 176.600 0.007 0.000 1.009 1112 E CA 0.115 56.518 56.400 0.004 0.000 0.902 1112 E CB 0.274 29.976 29.700 0.003 0.000 0.972 1112 E HN 0.966 nan 8.360 nan 0.000 0.439 1113 R N 1.953 122.461 120.500 0.013 0.000 2.537 1113 R HA 0.271 4.617 4.340 0.009 0.000 0.281 1113 R C -0.077 176.230 176.300 0.012 0.000 0.988 1113 R CA -0.055 56.055 56.100 0.016 0.000 1.077 1113 R CB -0.162 30.154 30.300 0.026 0.000 0.932 1113 R HN 0.451 nan 8.270 nan 0.000 0.409 1114 V N 2.927 122.848 119.914 0.011 0.000 2.577 1114 V HA 0.366 4.491 4.120 0.009 0.000 0.303 1114 V C -0.741 175.364 176.094 0.018 0.000 1.042 1114 V CA -0.792 61.512 62.300 0.007 0.000 0.872 1114 V CB 1.891 33.707 31.823 -0.013 0.000 0.998 1114 V HN 0.942 nan 8.190 nan 0.000 0.423 1115 Q N 4.246 124.068 119.800 0.036 0.000 2.357 1115 Q HA 0.644 4.989 4.340 0.009 0.000 0.266 1115 Q C -1.260 174.779 176.000 0.065 0.000 1.021 1115 Q CA 0.033 55.862 55.803 0.043 0.000 0.784 1115 Q CB 1.389 30.154 28.738 0.046 0.000 1.243 1115 Q HN 0.741 nan 8.270 nan 0.000 0.465 1116 I N 3.627 124.233 120.570 0.059 0.000 2.441 1116 I HA 0.544 4.719 4.170 0.009 0.000 0.295 1116 I C -0.771 175.389 176.117 0.073 0.000 0.994 1116 I CA -1.183 60.171 61.300 0.089 0.000 1.144 1116 I CB 1.930 39.980 38.000 0.085 0.000 1.314 1116 I HN 0.281 nan 8.210 nan 0.000 0.445 1117 V N 6.980 126.946 119.914 0.085 0.000 2.588 1117 V HA 0.509 4.635 4.120 0.009 0.000 0.304 1117 V C -0.082 176.053 176.094 0.068 0.000 1.042 1117 V CA -0.480 61.857 62.300 0.061 0.000 0.877 1117 V CB 2.036 33.884 31.823 0.042 0.000 0.996 1117 V HN 0.513 nan 8.190 nan 0.000 0.425 1118 L N 1.730 122.984 121.223 0.051 0.000 2.260 1118 L HA 0.642 4.988 4.340 0.009 0.000 0.265 1118 L C 0.487 177.367 176.870 0.016 0.000 1.015 1118 L CA -0.705 54.164 54.840 0.048 0.000 0.826 1118 L CB 1.896 43.986 42.059 0.051 0.000 1.373 1118 L HN 0.605 nan 8.230 nan 0.000 0.450 1119 S N 0.734 116.437 115.700 0.005 0.000 2.592 1119 S HA 0.232 4.707 4.470 0.009 0.000 0.271 1119 S C -1.535 173.025 174.600 -0.067 0.000 1.326 1119 S CA -1.224 56.961 58.200 -0.026 0.000 1.024 1119 S CB 0.899 64.083 63.200 -0.026 0.000 0.921 1119 S HN 0.472 nan 8.310 nan 0.000 0.527 1120 P HA -0.004 nan 4.420 nan 0.000 0.229 1120 P C 1.317 178.594 177.300 -0.038 0.000 1.160 1120 P CA 0.577 63.636 63.100 -0.068 0.000 0.777 1120 P CB -0.039 31.608 31.700 -0.088 0.000 0.814 1121 V N 0.702 120.600 119.914 -0.027 0.000 2.568 1121 V HA -0.124 4.001 4.120 0.009 0.000 0.253 1121 V C 1.762 177.849 176.094 -0.012 0.000 1.072 1121 V CA 2.064 64.355 62.300 -0.015 0.000 1.084 1121 V CB -1.854 29.965 31.823 -0.005 0.000 0.676 1121 V HN 0.367 nan 8.190 nan 0.000 0.469 1122 T N -3.462 111.087 114.554 -0.009 0.000 2.881 1122 T HA 0.389 4.744 4.350 0.009 0.000 0.278 1122 T C 1.089 175.781 174.700 -0.014 0.000 0.982 1122 T CA 0.161 62.256 62.100 -0.008 0.000 0.989 1122 T CB 1.904 70.775 68.868 0.006 0.000 1.058 1122 T HN -0.127 nan 8.240 nan 0.000 0.529 1123 V N 1.328 121.232 119.914 -0.017 0.000 2.324 1123 V HA -0.093 4.032 4.120 0.009 0.000 0.250 1123 V C 0.862 176.948 176.094 -0.013 0.000 1.060 1123 V CA 2.717 65.006 62.300 -0.018 0.000 1.042 1123 V CB -1.259 30.550 31.823 -0.022 0.000 0.650 1123 V HN 1.160 nan 8.190 nan 0.000 0.450 1124 N N -1.604 117.093 118.700 -0.006 0.000 3.278 1124 N HA 0.248 4.993 4.740 0.009 0.000 0.307 1124 N C -0.061 175.453 175.510 0.006 0.000 1.551 1124 N CA 0.003 53.052 53.050 -0.002 0.000 0.794 1124 N CB 0.395 38.883 38.487 0.002 0.000 1.770 1124 N HN 0.063 nan 8.380 nan 0.000 0.612 1125 D N -1.597 118.809 120.400 0.009 0.000 2.355 1125 D HA -0.022 4.624 4.640 0.009 0.000 0.218 1125 D C 0.035 176.359 176.300 0.040 0.000 1.004 1125 D CA 0.780 54.791 54.000 0.018 0.000 0.880 1125 D CB -0.191 40.617 40.800 0.013 0.000 0.911 1125 D HN 0.740 nan 8.370 nan 0.000 0.528 1126 E N -0.364 119.862 120.200 0.044 0.000 2.465 1126 E HA 0.118 4.473 4.350 0.009 0.000 0.195 1126 E C -0.318 176.330 176.600 0.079 0.000 1.028 1126 E CA -0.004 56.435 56.400 0.065 0.000 0.899 1126 E CB 0.513 30.248 29.700 0.057 0.000 1.032 1126 E HN 0.073 nan 8.360 nan 0.000 0.468 1127 T N 1.638 116.230 114.554 0.064 0.000 2.779 1127 T HA 0.491 4.846 4.350 0.009 0.000 0.280 1127 T C -0.124 174.631 174.700 0.092 0.000 0.987 1127 T CA -0.341 61.795 62.100 0.059 0.000 0.966 1127 T CB 1.120 69.998 68.868 0.018 0.000 0.933 1127 T HN 0.029 nan 8.240 nan 0.000 0.442 1128 I N 2.615 123.273 120.570 0.147 0.000 2.517 1128 I HA 0.255 4.431 4.170 0.009 0.000 0.280 1128 I C 0.217 176.476 176.117 0.237 0.000 1.061 1128 I CA -0.662 60.759 61.300 0.201 0.000 1.091 1128 I CB 1.669 39.830 38.000 0.269 0.000 1.205 1128 I HN 0.520 nan 8.210 nan 0.000 0.459 1129 S N 7.395 123.185 115.700 0.152 0.000 2.528 1129 S HA 0.646 5.121 4.470 0.009 0.000 0.277 1129 S C -0.511 174.215 174.600 0.211 0.000 1.297 1129 S CA -0.062 58.221 58.200 0.138 0.000 1.052 1129 S CB 0.241 63.477 63.200 0.061 0.000 0.917 1129 S HN 0.453 nan 8.310 nan 0.000 0.492 1130 I N 3.610 124.346 120.570 0.278 0.000 2.569 1130 I HA 0.332 4.507 4.170 0.009 0.000 0.290 1130 I C -0.682 175.557 176.117 0.203 0.000 1.088 1130 I CA -0.514 60.950 61.300 0.272 0.000 1.047 1130 I CB 2.520 40.763 38.000 0.404 0.000 1.237 1130 I HN 0.467 nan 8.210 nan 0.000 0.421 1131 S N 6.567 122.340 115.700 0.122 0.000 2.774 1131 S HA 0.589 5.065 4.470 0.009 0.000 0.297 1131 S C -0.484 174.147 174.600 0.051 0.000 1.143 1131 S CA -0.434 57.827 58.200 0.103 0.000 1.090 1131 S CB 1.004 64.263 63.200 0.098 0.000 1.019 1131 S HN 0.346 nan 8.310 nan 0.000 0.482 1132 I N 2.810 123.394 120.570 0.022 0.000 2.359 1132 I HA 0.466 4.641 4.170 0.009 0.000 0.294 1132 I C 0.221 176.355 176.117 0.030 0.000 0.987 1132 I CA -0.772 60.519 61.300 -0.016 0.000 1.225 1132 I CB 1.286 39.220 38.000 -0.109 0.000 1.366 1132 I HN 0.339 nan 8.210 nan 0.000 0.466 1133 R N 7.093 127.610 120.500 0.029 0.000 2.215 1133 R HA 0.393 4.739 4.340 0.009 0.000 0.336 1133 R C -0.941 175.378 176.300 0.032 0.000 0.996 1133 R CA -0.416 55.708 56.100 0.040 0.000 0.847 1133 R CB 0.355 30.682 30.300 0.046 0.000 1.127 1133 R HN 0.434 nan 8.270 nan 0.000 0.465 1134 I N 8.566 129.156 120.570 0.034 0.000 2.347 1134 I HA 0.169 4.345 4.170 0.009 0.000 0.294 1134 I C -1.281 174.859 176.117 0.039 0.000 1.090 1134 I CA -2.516 58.805 61.300 0.035 0.000 1.314 1134 I CB 1.091 39.114 38.000 0.037 0.000 1.423 1134 I HN 0.592 nan 8.210 nan 0.000 0.503 1135 P HA -0.162 nan 4.420 nan 0.000 0.224 1135 P C 0.600 177.937 177.300 0.061 0.000 1.142 1135 P CA 0.996 64.125 63.100 0.048 0.000 0.778 1135 P CB 0.218 31.944 31.700 0.043 0.000 0.764 1136 S N 0.443 116.180 115.700 0.061 0.000 3.578 1136 S HA -0.148 4.327 4.470 0.009 0.000 0.449 1136 S C 0.389 175.047 174.600 0.096 0.000 0.853 1136 S CA 0.231 58.482 58.200 0.086 0.000 1.348 1136 S CB -2.306 60.955 63.200 0.102 0.000 0.907 1136 S HN 0.533 nan 8.310 nan 0.000 0.627 1137 K N 1.386 121.822 120.400 0.059 0.000 2.079 1137 K HA 0.404 4.729 4.320 0.009 0.000 0.255 1137 K C -0.356 176.245 176.600 0.002 0.000 1.114 1137 K CA 0.147 56.454 56.287 0.033 0.000 1.056 1137 K CB -0.654 31.855 32.500 0.015 0.000 1.176 1137 K HN 0.506 nan 8.250 nan 0.000 0.353 1138 T N 1.089 115.648 114.554 0.008 0.000 2.886 1138 T HA 0.189 4.545 4.350 0.009 0.000 0.330 1138 T C -0.981 173.673 174.700 -0.078 0.000 1.488 1138 T CA -0.804 61.209 62.100 -0.145 0.000 1.054 1138 T CB 1.891 70.531 68.868 -0.380 0.000 1.348 1138 T HN 0.370 nan 8.240 nan 0.000 0.489 1139 T N 2.692 117.138 114.554 -0.181 0.000 3.241 1139 T HA 0.388 4.743 4.350 0.009 0.000 0.387 1139 T C -0.689 174.015 174.700 0.008 0.000 1.451 1139 T CA -0.580 61.513 62.100 -0.013 0.000 1.363 1139 T CB -0.524 68.307 68.868 -0.061 0.000 1.074 1139 T HN 0.407 nan 8.240 nan 0.000 0.598 1140 Y N 2.989 123.362 120.300 0.121 0.000 2.497 1140 Y HA 0.310 4.865 4.550 0.008 0.000 0.334 1140 Y C -1.667 174.386 175.900 0.256 0.000 1.199 1140 Y CA -2.495 55.703 58.100 0.163 0.000 1.425 1140 Y CB -0.189 38.474 38.460 0.338 0.000 1.291 1140 Y HN 0.306 nan 8.280 nan 0.000 0.562 1141 P HA -0.041 nan 4.420 nan 0.000 0.272 1141 P C 0.555 178.113 177.300 0.430 0.000 1.230 1141 P CA 0.006 63.287 63.100 0.303 0.000 0.788 1141 P CB 0.904 32.735 31.700 0.218 0.000 0.949 1142 H N 2.045 121.239 119.070 0.207 0.000 2.353 1142 H HA -0.126 4.434 4.556 0.007 0.000 0.300 1142 H C 1.675 177.241 175.328 0.397 0.000 1.090 1142 H CA 2.566 58.749 56.048 0.225 0.000 1.327 1142 H CB -0.202 29.716 29.762 0.261 0.000 1.383 1142 H HN 0.462 nan 8.280 nan 0.000 0.508 1143 S N 0.488 116.378 115.700 0.316 0.000 2.374 1143 S HA -0.228 4.248 4.470 0.009 0.000 0.227 1143 S C 2.120 176.872 174.600 0.253 0.000 1.037 1143 S CA 1.377 59.722 58.200 0.242 0.000 1.024 1143 S CB -1.287 62.057 63.200 0.240 0.000 0.861 1143 S HN 0.432 nan 8.310 nan 0.000 0.456 1144 F N 1.858 121.926 119.950 0.197 0.000 2.202 1144 F HA 0.026 4.557 4.527 0.006 0.000 0.301 1144 F C 1.651 177.517 175.800 0.111 0.000 1.082 1144 F CA 0.370 58.470 58.000 0.168 0.000 1.313 1144 F CB -0.635 38.499 39.000 0.224 0.000 1.024 1144 F HN 0.142 nan 8.300 nan 0.000 0.495 1145 F N 0.800 120.693 119.950 -0.095 0.000 2.146 1145 F HA -0.114 4.418 4.527 0.007 0.000 0.298 1145 F C 2.391 178.175 175.800 -0.026 0.000 1.096 1145 F CA 1.665 59.569 58.000 -0.161 0.000 1.275 1145 F CB -0.862 38.028 39.000 -0.184 0.000 1.008 1145 F HN 0.015 nan 8.300 nan 0.000 0.480 1146 E N -0.033 120.266 120.200 0.164 0.000 2.047 1146 E HA -0.196 4.159 4.350 0.009 0.000 0.191 1146 E C 2.027 178.665 176.600 0.064 0.000 0.987 1146 E CA 1.318 57.818 56.400 0.166 0.000 0.799 1146 E CB -0.284 29.465 29.700 0.083 0.000 0.752 1146 E HN 0.462 nan 8.360 nan 0.000 0.449 1147 E N 0.582 120.788 120.200 0.011 0.000 2.209 1147 E HA -0.185 4.171 4.350 0.009 0.000 0.196 1147 E C 1.691 178.224 176.600 -0.111 0.000 0.993 1147 E CA 0.769 57.156 56.400 -0.022 0.000 0.819 1147 E CB 0.098 29.811 29.700 0.023 0.000 0.745 1147 E HN 0.198 nan 8.360 nan 0.000 0.477 1148 Q N -0.723 118.937 119.800 -0.233 0.000 2.280 1148 Q HA 0.099 4.444 4.340 0.009 0.000 0.201 1148 Q C 0.730 176.660 176.000 -0.116 0.000 0.890 1148 Q CA 0.568 56.210 55.803 -0.268 0.000 0.947 1148 Q CB 1.318 29.727 28.738 -0.549 0.000 1.081 1148 Q HN 0.354 nan 8.270 nan 0.000 0.502 1149 G N 1.780 110.573 108.800 -0.012 0.000 2.272 1149 G HA2 -0.315 3.650 3.960 0.009 0.000 0.280 1149 G HA3 -0.315 3.650 3.960 0.009 0.000 0.280 1149 G C 0.247 175.184 174.900 0.061 0.000 1.067 1149 G CA 0.374 45.500 45.100 0.044 0.000 0.902 1149 G HN 0.470 nan 8.290 nan 0.000 0.500 1150 F N -0.202 119.733 119.950 -0.026 0.000 2.293 1150 F HA 0.123 4.654 4.527 0.008 0.000 0.300 1150 F C 1.896 177.554 175.800 -0.236 0.000 1.086 1150 F CA 1.595 59.506 58.000 -0.149 0.000 1.375 1150 F CB 0.105 39.043 39.000 -0.104 0.000 1.045 1150 F HN 0.310 nan 8.300 nan 0.000 0.516 1151 Y N -1.115 119.181 120.300 -0.006 0.000 2.467 1151 Y HA 0.184 4.741 4.550 0.012 0.000 0.250 1151 Y C 1.700 177.544 175.900 -0.094 0.000 1.155 1151 Y CA -0.262 57.781 58.100 -0.095 0.000 1.249 1151 Y CB -0.864 37.596 38.460 -0.001 0.000 1.146 1151 Y HN -0.071 nan 8.280 nan 0.000 0.524 1152 N N 0.625 119.357 118.700 0.053 0.000 2.258 1152 N HA -0.139 4.606 4.740 0.009 0.000 0.187 1152 N C 1.450 176.948 175.510 -0.020 0.000 1.012 1152 N CA 1.268 54.327 53.050 0.014 0.000 0.870 1152 N CB -0.248 38.238 38.487 -0.002 0.000 0.977 1152 N HN 0.403 nan 8.380 nan 0.000 0.434 1153 L N 0.011 121.199 121.223 -0.059 0.000 2.478 1153 L HA 0.082 4.427 4.340 0.009 0.000 0.223 1153 L C 0.448 177.298 176.870 -0.032 0.000 1.140 1153 L CA 0.087 54.891 54.840 -0.060 0.000 0.842 1153 L CB -0.262 41.740 42.059 -0.095 0.000 0.953 1153 L HN 0.027 nan 8.230 nan 0.000 0.452 1154 L N 0.826 122.041 121.223 -0.013 0.000 2.397 1154 L HA 0.053 4.399 4.340 0.009 0.000 0.271 1154 L C 1.078 177.954 176.870 0.011 0.000 1.148 1154 L CA -0.485 54.364 54.840 0.014 0.000 0.825 1154 L CB 0.681 42.764 42.059 0.040 0.000 1.117 1154 L HN 0.106 nan 8.230 nan 0.000 0.456 1155 D N 0.126 120.536 120.400 0.017 0.000 2.289 1155 D HA -0.131 4.514 4.640 0.009 0.000 0.207 1155 D C 0.692 176.997 176.300 0.008 0.000 0.966 1155 D CA 0.546 54.552 54.000 0.011 0.000 0.868 1155 D CB -0.278 40.531 40.800 0.015 0.000 0.943 1155 D HN 0.672 nan 8.370 nan 0.000 0.514 1156 N N 0.063 118.771 118.700 0.014 0.000 2.671 1156 N HA 0.114 4.859 4.740 0.009 0.000 0.303 1156 N C 0.963 176.445 175.510 -0.047 0.000 1.351 1156 N CA -0.547 52.502 53.050 -0.002 0.000 0.991 1156 N CB 0.866 39.371 38.487 0.031 0.000 1.307 1156 N HN -0.041 nan 8.380 nan 0.000 0.512 1157 K N 1.847 122.222 120.400 -0.042 0.000 1.977 1157 K HA -0.231 4.094 4.320 0.009 0.000 0.218 1157 K C 1.393 177.903 176.600 -0.149 0.000 1.051 1157 K CA 1.833 58.078 56.287 -0.069 0.000 0.953 1157 K CB 0.012 32.494 32.500 -0.031 0.000 0.727 1157 K HN 0.324 nan 8.250 nan 0.000 0.445 1158 E N 0.372 120.505 120.200 -0.111 0.000 2.086 1158 E HA -0.309 4.046 4.350 0.009 0.000 0.200 1158 E C 2.299 178.810 176.600 -0.149 0.000 1.012 1158 E CA 1.644 57.969 56.400 -0.124 0.000 0.812 1158 E CB -0.153 29.501 29.700 -0.076 0.000 0.743 1158 E HN 0.446 nan 8.360 nan 0.000 0.453 1159 Q N 0.634 120.365 119.800 -0.116 0.000 2.030 1159 Q HA -0.240 4.106 4.340 0.009 0.000 0.204 1159 Q C 2.260 178.155 176.000 -0.174 0.000 0.986 1159 Q CA 1.767 57.511 55.803 -0.098 0.000 0.843 1159 Q CB -0.200 28.513 28.738 -0.041 0.000 0.904 1159 Q HN 0.265 nan 8.270 nan 0.000 0.420 1160 A N 0.908 123.539 122.820 -0.315 0.000 1.883 1160 A HA -0.196 4.130 4.320 0.009 0.000 0.217 1160 A C 2.019 179.185 177.584 -0.697 0.000 1.186 1160 A CA 1.687 53.234 52.037 -0.817 0.000 0.624 1160 A CB -0.838 17.537 19.000 -1.042 0.000 0.822 1160 A HN 0.528 nan 8.150 nan 0.000 0.444 1161 I N -0.202 120.016 120.570 -0.587 0.000 2.454 1161 I HA -0.195 3.981 4.170 0.009 0.000 0.254 1161 I C 2.375 178.289 176.117 -0.338 0.000 1.156 1161 I CA 1.286 62.243 61.300 -0.571 0.000 1.433 1161 I CB -0.141 37.532 38.000 -0.544 0.000 1.082 1161 I HN 0.227 nan 8.210 nan 0.000 0.432 1162 S N 0.402 115.952 115.700 -0.250 0.000 2.421 1162 S HA 0.081 4.556 4.470 0.009 0.000 0.224 1162 S C 2.275 176.791 174.600 -0.140 0.000 1.035 1162 S CA 0.835 58.924 58.200 -0.185 0.000 0.953 1162 S CB -0.033 63.093 63.200 -0.124 0.000 0.810 1162 S HN 0.490 nan 8.310 nan 0.000 0.497 1163 A N 1.496 124.275 122.820 -0.068 0.000 1.902 1163 A HA -0.086 4.239 4.320 0.009 0.000 0.217 1163 A C 2.067 179.708 177.584 0.095 0.000 1.181 1163 A CA 1.354 53.431 52.037 0.067 0.000 0.623 1163 A CB -0.647 18.508 19.000 0.258 0.000 0.818 1163 A HN 0.429 nan 8.150 nan 0.000 0.443 1164 I N -0.414 120.230 120.570 0.124 0.000 2.315 1164 I HA -0.173 4.003 4.170 0.009 0.000 0.248 1164 I C 2.152 178.128 176.117 -0.234 0.000 1.117 1164 I CA 1.651 63.022 61.300 0.119 0.000 1.404 1164 I CB -0.276 37.891 38.000 0.279 0.000 1.071 1164 I HN 0.258 nan 8.210 nan 0.000 0.419 1165 K N 0.235 120.344 120.400 -0.485 0.000 1.984 1165 K HA -0.153 4.173 4.320 0.009 0.000 0.209 1165 K C 1.785 178.153 176.600 -0.386 0.000 1.046 1165 K CA 2.141 57.912 56.287 -0.860 0.000 0.934 1165 K CB -0.348 31.624 32.500 -0.879 0.000 0.717 1165 K HN 0.307 nan 8.250 nan 0.000 0.438 1166 D N -0.059 120.214 120.400 -0.213 0.000 2.084 1166 D HA -0.103 4.543 4.640 0.009 0.000 0.196 1166 D C 1.912 178.190 176.300 -0.037 0.000 0.985 1166 D CA 1.412 55.358 54.000 -0.089 0.000 0.826 1166 D CB -0.494 40.268 40.800 -0.062 0.000 0.978 1166 D HN 0.323 nan 8.370 nan 0.000 0.456 1167 G N 1.050 109.837 108.800 -0.021 0.000 2.586 1167 G HA2 -0.314 3.651 3.960 0.009 0.000 0.218 1167 G HA3 -0.314 3.651 3.960 0.009 0.000 0.218 1167 G C 1.641 176.557 174.900 0.027 0.000 1.216 1167 G CA 0.679 45.790 45.100 0.018 0.000 0.786 1167 G HN 0.251 nan 8.290 nan 0.000 0.583 1168 I N 1.435 122.020 120.570 0.025 0.000 2.264 1168 I HA -0.237 3.938 4.170 0.009 0.000 0.248 1168 I C 3.231 179.396 176.117 0.079 0.000 1.111 1168 I CA 0.996 62.331 61.300 0.058 0.000 1.382 1168 I CB -0.170 37.873 38.000 0.072 0.000 1.060 1168 I HN 0.292 nan 8.210 nan 0.000 0.418 1169 A N 0.582 123.443 122.820 0.068 0.000 1.969 1169 A HA -0.127 4.198 4.320 0.009 0.000 0.218 1169 A C 1.912 179.534 177.584 0.064 0.000 1.169 1169 A CA 1.142 53.231 52.037 0.087 0.000 0.635 1169 A CB -0.345 18.697 19.000 0.071 0.000 0.810 1169 A HN 0.371 nan 8.150 nan 0.000 0.445 1170 I N -1.139 119.458 120.570 0.045 0.000 3.793 1170 I HA 0.166 4.341 4.170 0.009 0.000 0.315 1170 I C 1.462 177.605 176.117 0.043 0.000 1.275 1170 I CA 0.965 62.288 61.300 0.037 0.000 1.214 1170 I CB -1.445 36.570 38.000 0.024 0.000 1.018 1170 I HN 0.470 nan 8.210 nan 0.000 0.439 1171 G N 1.921 110.754 108.800 0.055 0.000 2.203 1171 G HA2 -0.203 3.763 3.960 0.009 0.000 0.231 1171 G HA3 -0.203 3.763 3.960 0.009 0.000 0.231 1171 G C 0.190 175.127 174.900 0.062 0.000 1.058 1171 G CA -0.301 44.837 45.100 0.063 0.000 0.781 1171 G HN 0.189 nan 8.290 nan 0.000 0.496 1172 K N 0.191 120.626 120.400 0.058 0.000 2.107 1172 K HA 0.285 4.610 4.320 0.009 0.000 0.251 1172 K C 0.408 177.055 176.600 0.079 0.000 1.012 1172 K CA -0.714 55.609 56.287 0.059 0.000 0.920 1172 K CB 0.439 32.968 32.500 0.048 0.000 1.033 1172 K HN 0.238 nan 8.250 nan 0.000 0.478 1173 N N 1.229 119.982 118.700 0.088 0.000 2.406 1173 N HA 0.084 4.829 4.740 0.009 0.000 0.251 1173 N C -0.736 174.850 175.510 0.127 0.000 1.069 1173 N CA -0.139 52.984 53.050 0.122 0.000 0.947 1173 N CB 1.250 39.812 38.487 0.125 0.000 1.111 1173 N HN 0.181 nan 8.380 nan 0.000 0.497 1174 V N 4.518 124.507 119.914 0.124 0.000 2.513 1174 V HA 0.555 4.680 4.120 0.009 0.000 0.299 1174 V C -0.534 175.631 176.094 0.118 0.000 1.035 1174 V CA -0.726 61.638 62.300 0.107 0.000 0.889 1174 V CB 1.494 33.373 31.823 0.094 0.000 0.988 1174 V HN 0.464 nan 8.190 nan 0.000 0.440 1175 I N 6.513 127.141 120.570 0.097 0.000 2.436 1175 I HA 0.437 4.613 4.170 0.009 0.000 0.289 1175 I C -0.799 175.354 176.117 0.060 0.000 1.010 1175 I CA -0.818 60.527 61.300 0.075 0.000 1.098 1175 I CB 2.109 40.141 38.000 0.054 0.000 1.266 1175 I HN 0.295 nan 8.210 nan 0.000 0.434 1176 V N 5.953 125.910 119.914 0.073 0.000 2.370 1176 V HA 0.418 4.543 4.120 0.009 0.000 0.283 1176 V C 0.007 176.112 176.094 0.017 0.000 1.023 1176 V CA -0.392 61.959 62.300 0.086 0.000 0.857 1176 V CB 1.332 33.263 31.823 0.180 0.000 0.985 1176 V HN 0.967 nan 8.190 nan 0.000 0.443 1177 C N 2.560 121.845 119.300 -0.025 0.000 3.080 1177 C HA 1.113 5.578 4.460 0.009 0.000 0.307 1177 C C 0.283 175.134 174.990 -0.231 0.000 1.311 1177 C CA -0.111 58.865 59.018 -0.070 0.000 1.533 1177 C CB 1.127 28.870 27.740 0.004 0.000 1.970 1177 C HN 1.410 nan 8.230 nan 0.000 0.467 1178 G N -0.261 108.385 108.800 -0.257 0.000 2.343 1178 G HA2 0.575 4.541 3.960 0.009 0.000 0.289 1178 G HA3 0.575 4.541 3.960 0.009 0.000 0.289 1178 G C -0.513 174.211 174.900 -0.293 0.000 1.295 1178 G CA 0.013 44.881 45.100 -0.388 0.000 0.869 1178 G HN 1.715 nan 8.290 nan 0.000 0.522 1179 G N -0.989 107.716 108.800 -0.157 0.000 2.504 1179 G HA2 0.542 4.508 3.960 0.009 0.000 0.288 1179 G HA3 0.542 4.508 3.960 0.009 0.000 0.288 1179 G C 0.337 175.142 174.900 -0.158 0.000 1.182 1179 G CA 0.407 45.452 45.100 -0.092 0.000 0.894 1179 G HN 0.995 nan 8.290 nan 0.000 0.521 1180 T N 0.544 115.094 114.554 -0.006 0.000 2.704 1180 T HA 0.350 4.706 4.350 0.009 0.000 0.271 1180 T C 1.397 176.110 174.700 0.021 0.000 1.000 1180 T CA 1.652 63.809 62.100 0.095 0.000 1.216 1180 T CB 0.011 69.014 68.868 0.225 0.000 0.961 1180 T HN 1.829 nan 8.240 nan 0.000 0.515 1181 G N 2.784 111.584 108.800 0.001 0.000 2.142 1181 G HA2 -0.277 3.688 3.960 0.009 0.000 0.225 1181 G HA3 -0.277 3.688 3.960 0.009 0.000 0.225 1181 G C 0.730 175.618 174.900 -0.020 0.000 1.015 1181 G CA 0.119 45.213 45.100 -0.010 0.000 0.716 1181 G HN 0.962 nan 8.290 nan 0.000 0.508 1182 S N -0.541 115.144 115.700 -0.024 0.000 2.605 1182 S HA 0.456 4.931 4.470 0.009 0.000 0.217 1182 S C 1.837 176.448 174.600 0.019 0.000 0.958 1182 S CA 0.845 59.037 58.200 -0.013 0.000 0.919 1182 S CB 0.573 63.740 63.200 -0.055 0.000 0.780 1182 S HN 2.264 nan 8.310 nan 0.000 0.507 1183 G N 1.880 110.697 108.800 0.028 0.000 2.182 1183 G HA2 -0.274 3.691 3.960 0.009 0.000 0.248 1183 G HA3 -0.274 3.691 3.960 0.009 0.000 0.248 1183 G C 0.640 175.616 174.900 0.127 0.000 1.042 1183 G CA 0.458 45.604 45.100 0.078 0.000 0.775 1183 G HN 0.505 nan 8.290 nan 0.000 0.501 1184 K N -0.732 119.713 120.400 0.075 0.000 1.984 1184 K HA -0.064 4.261 4.320 0.009 0.000 0.209 1184 K C 2.676 179.351 176.600 0.124 0.000 1.046 1184 K CA 1.820 58.162 56.287 0.091 0.000 0.934 1184 K CB -0.378 32.132 32.500 0.017 0.000 0.717 1184 K HN 0.344 nan 8.250 nan 0.000 0.438 1185 T N 0.998 115.603 114.554 0.086 0.000 2.622 1185 T HA -0.173 4.182 4.350 0.009 0.000 0.266 1185 T C 2.026 176.775 174.700 0.081 0.000 1.047 1185 T CA 2.028 64.169 62.100 0.068 0.000 1.159 1185 T CB -0.550 68.354 68.868 0.061 0.000 0.863 1185 T HN 0.272 nan 8.240 nan 0.000 0.422 1186 T N 0.892 115.527 114.554 0.135 0.000 2.653 1186 T HA -0.191 4.165 4.350 0.009 0.000 0.268 1186 T C 1.591 176.396 174.700 0.176 0.000 1.035 1186 T CA 1.797 64.022 62.100 0.209 0.000 1.154 1186 T CB -0.588 68.443 68.868 0.271 0.000 0.862 1186 T HN 0.456 nan 8.240 nan 0.000 0.441 1187 Y N 2.589 122.885 120.300 -0.007 0.000 2.070 1187 Y HA -0.191 4.364 4.550 0.008 0.000 0.280 1187 Y C 2.187 177.928 175.900 -0.266 0.000 1.148 1187 Y CA 1.568 59.457 58.100 -0.352 0.000 1.125 1187 Y CB -0.739 37.567 38.460 -0.256 0.000 0.975 1187 Y HN 0.388 nan 8.280 nan 0.000 0.492 1188 I N -1.169 119.323 120.570 -0.131 0.000 2.208 1188 I HA -0.311 3.865 4.170 0.009 0.000 0.245 1188 I C 2.078 178.063 176.117 -0.221 0.000 1.097 1188 I CA 2.009 63.187 61.300 -0.203 0.000 1.363 1188 I CB -0.744 37.218 38.000 -0.064 0.000 1.051 1188 I HN 0.110 nan 8.210 nan 0.000 0.413 1189 K N 1.846 122.151 120.400 -0.159 0.000 2.074 1189 K HA -0.160 4.166 4.320 0.009 0.000 0.209 1189 K C 2.453 178.952 176.600 -0.168 0.000 1.048 1189 K CA 2.216 58.404 56.287 -0.164 0.000 0.926 1189 K CB -0.350 32.099 32.500 -0.086 0.000 0.713 1189 K HN 0.662 nan 8.250 nan 0.000 0.444 1190 S N 1.528 117.112 115.700 -0.193 0.000 2.357 1190 S HA -0.067 4.409 4.470 0.009 0.000 0.221 1190 S C 1.430 175.922 174.600 -0.181 0.000 1.031 1190 S CA 0.412 58.511 58.200 -0.168 0.000 0.982 1190 S CB -0.934 62.096 63.200 -0.285 0.000 0.853 1190 S HN 0.379 nan 8.310 nan 0.000 0.458 1194 F N 1.216 121.174 119.950 0.013 0.000 2.765 1194 F HA 0.355 4.886 4.527 0.006 0.000 0.302 1194 F C 0.794 176.620 175.800 0.044 0.000 1.111 1194 F CA 0.052 58.045 58.000 -0.012 0.000 1.359 1194 F CB 0.462 39.421 39.000 -0.068 0.000 1.097 1194 F HN -0.145 nan 8.300 nan 0.000 0.577 1195 I N 2.615 123.321 120.570 0.227 0.000 2.352 1195 I HA 0.202 4.377 4.170 0.009 0.000 0.290 1195 I C -2.176 174.111 176.117 0.284 0.000 1.036 1195 I CA -2.152 59.301 61.300 0.255 0.000 1.336 1195 I CB 0.489 38.641 38.000 0.252 0.000 1.407 1195 I HN -0.279 nan 8.210 nan 0.000 0.497 1196 P HA -0.114 nan 4.420 nan 0.000 0.259 1196 P C 0.293 177.655 177.300 0.103 0.000 1.163 1196 P CA 0.201 63.361 63.100 0.101 0.000 0.760 1196 P CB 0.352 32.106 31.700 0.090 0.000 0.762 1197 K N 2.499 122.866 120.400 -0.056 0.000 2.442 1197 K HA -0.190 4.136 4.320 0.009 0.000 0.199 1197 K C 0.605 177.228 176.600 0.038 0.000 1.044 1197 K CA 1.558 57.741 56.287 -0.174 0.000 0.941 1197 K CB -0.249 32.136 32.500 -0.190 0.000 0.759 1197 K HN 0.301 nan 8.250 nan 0.000 0.472 1198 E N 1.332 121.577 120.200 0.076 0.000 2.478 1198 E HA 0.039 4.394 4.350 0.009 0.000 0.194 1198 E C -0.325 176.352 176.600 0.129 0.000 1.045 1198 E CA 0.233 56.685 56.400 0.087 0.000 0.868 1198 E CB 0.220 29.954 29.700 0.057 0.000 0.885 1198 E HN 0.339 nan 8.360 nan 0.000 0.505 1199 E N 1.361 121.677 120.200 0.194 0.000 2.338 1199 E HA 0.102 4.458 4.350 0.009 0.000 0.272 1199 E C -0.036 176.682 176.600 0.197 0.000 1.029 1199 E CA -0.208 56.303 56.400 0.183 0.000 0.872 1199 E CB 1.078 30.889 29.700 0.185 0.000 1.015 1199 E HN 0.039 nan 8.360 nan 0.000 0.417 1200 R N 3.307 123.887 120.500 0.133 0.000 2.297 1200 R HA 0.366 4.712 4.340 0.009 0.000 0.308 1200 R C -0.590 175.776 176.300 0.110 0.000 1.029 1200 R CA -0.256 55.916 56.100 0.119 0.000 0.929 1200 R CB 0.413 30.759 30.300 0.078 0.000 1.046 1200 R HN 0.455 nan 8.270 nan 0.000 0.461 1201 I N 5.893 126.540 120.570 0.128 0.000 2.509 1201 I HA 0.380 4.556 4.170 0.009 0.000 0.293 1201 I C -0.301 175.892 176.117 0.127 0.000 1.020 1201 I CA -0.868 60.501 61.300 0.115 0.000 1.088 1201 I CB 2.131 40.201 38.000 0.116 0.000 1.267 1201 I HN 0.493 nan 8.210 nan 0.000 0.430 1202 I N 4.467 125.089 120.570 0.086 0.000 2.433 1202 I HA 0.339 4.514 4.170 0.009 0.000 0.292 1202 I C -0.159 175.994 176.117 0.060 0.000 1.001 1202 I CA -0.432 60.903 61.300 0.059 0.000 1.119 1202 I CB 2.182 40.193 38.000 0.019 0.000 1.289 1202 I HN 0.600 nan 8.210 nan 0.000 0.438 1203 S N 6.992 122.731 115.700 0.065 0.000 2.473 1203 S HA 0.715 5.191 4.470 0.009 0.000 0.307 1203 S C -0.798 173.752 174.600 -0.083 0.000 1.094 1203 S CA -0.698 57.522 58.200 0.033 0.000 1.070 1203 S CB 1.481 64.770 63.200 0.149 0.000 1.019 1203 S HN 0.485 nan 8.310 nan 0.000 0.480 1204 I N 2.925 123.464 120.570 -0.051 0.000 2.354 1204 I HA 0.460 4.636 4.170 0.009 0.000 0.286 1204 I C 0.050 176.207 176.117 0.067 0.000 1.007 1204 I CA -0.300 60.989 61.300 -0.018 0.000 1.167 1204 I CB 1.184 39.212 38.000 0.046 0.000 1.320 1204 I HN 0.735 nan 8.210 nan 0.000 0.458 1205 E N 3.266 123.446 120.200 -0.034 0.000 2.404 1205 E HA 0.234 4.589 4.350 0.009 0.000 0.264 1205 E C -0.349 176.136 176.600 -0.192 0.000 0.946 1205 E CA -0.667 55.763 56.400 0.050 0.000 0.806 1205 E CB 1.862 31.608 29.700 0.077 0.000 1.334 1205 E HN 0.483 nan 8.360 nan 0.000 0.429 1206 D N -0.800 119.454 120.400 -0.245 0.000 2.324 1206 D HA 0.067 4.712 4.640 0.009 0.000 0.212 1206 D C -0.474 175.715 176.300 -0.185 0.000 0.984 1206 D CA 0.854 54.507 54.000 -0.578 0.000 0.885 1206 D CB 0.683 41.339 40.800 -0.241 0.000 0.996 1206 D HN 0.237 nan 8.370 nan 0.000 0.505 1207 T N -0.309 114.265 114.554 0.032 0.000 2.982 1207 T HA 0.154 4.509 4.350 0.009 0.000 0.321 1207 T C -1.267 173.530 174.700 0.163 0.000 1.229 1207 T CA -0.788 61.317 62.100 0.008 0.000 1.044 1207 T CB 2.161 71.021 68.868 -0.015 0.000 1.184 1207 T HN 0.029 nan 8.240 nan 0.000 0.477 1208 E N 1.501 121.717 120.200 0.028 0.000 2.480 1208 E HA 0.052 4.408 4.350 0.009 0.000 0.258 1208 E C 0.285 176.972 176.600 0.145 0.000 0.984 1208 E CA 0.777 57.320 56.400 0.238 0.000 0.930 1208 E CB 0.434 30.157 29.700 0.038 0.000 0.936 1208 E HN 0.719 nan 8.360 nan 0.000 0.466 1209 E N 3.295 123.590 120.200 0.158 0.000 3.027 1209 E HA 0.131 4.486 4.350 0.009 0.000 0.221 1209 E C 0.044 176.655 176.600 0.020 0.000 1.070 1209 E CA -0.285 56.160 56.400 0.074 0.000 1.705 1209 E CB 0.115 29.854 29.700 0.065 0.000 1.998 1209 E HN 0.491 nan 8.360 nan 0.000 0.976 1210 I N 2.879 123.438 120.570 -0.018 0.000 2.692 1210 I HA 0.037 4.213 4.170 0.009 0.000 0.284 1210 I C -0.106 175.866 176.117 -0.243 0.000 1.159 1210 I CA -0.049 61.135 61.300 -0.193 0.000 1.423 1210 I CB 0.633 38.431 38.000 -0.337 0.000 1.380 1210 I HN -0.169 nan 8.210 nan 0.000 0.580 1211 V N 6.125 125.819 119.914 -0.367 0.000 2.680 1211 V HA 0.315 4.440 4.120 0.009 0.000 0.309 1211 V C -0.581 175.186 176.094 -0.544 0.000 1.052 1211 V CA -0.578 61.558 62.300 -0.273 0.000 0.908 1211 V CB 1.709 33.453 31.823 -0.132 0.000 1.001 1211 V HN 0.364 nan 8.190 nan 0.000 0.431 1212 F N 3.389 123.167 119.950 -0.286 0.000 2.359 1212 F HA 0.438 4.971 4.527 0.009 0.000 0.355 1212 F C 1.405 177.083 175.800 -0.202 0.000 1.132 1212 F CA -0.550 57.256 58.000 -0.325 0.000 1.246 1212 F CB 0.442 39.019 39.000 -0.705 0.000 1.569 1212 F HN 0.441 nan 8.300 nan 0.000 0.561 1213 K N 0.103 120.354 120.400 -0.248 0.000 2.167 1213 K HA -0.043 4.282 4.320 0.009 0.000 0.203 1213 K C 0.770 177.241 176.600 -0.215 0.000 1.052 1213 K CA 0.938 57.041 56.287 -0.306 0.000 0.956 1213 K CB 0.080 32.247 32.500 -0.555 0.000 0.735 1213 K HN 0.566 nan 8.250 nan 0.000 0.451 1214 H N -0.979 118.129 119.070 0.064 0.000 2.755 1214 H HA 0.201 4.764 4.556 0.011 0.000 0.273 1214 H C -0.261 174.925 175.328 -0.236 0.000 1.055 1214 H CA -0.043 55.950 56.048 -0.091 0.000 1.191 1214 H CB 0.215 29.851 29.762 -0.210 0.000 1.536 1214 H HN 0.124 nan 8.280 nan 0.000 0.529 1215 H N -0.224 118.948 119.070 0.171 0.000 2.600 1215 H HA 0.327 4.888 4.556 0.010 0.000 0.357 1215 H C 0.724 176.239 175.328 0.311 0.000 1.106 1215 H CA -0.589 55.595 56.048 0.227 0.000 1.193 1215 H CB 2.342 32.263 29.762 0.265 0.000 1.594 1215 H HN -0.108 nan 8.280 nan 0.000 0.526 1216 K N 1.020 121.625 120.400 0.341 0.000 2.190 1216 K HA 0.032 4.357 4.320 0.009 0.000 0.202 1216 K C 0.336 177.017 176.600 0.136 0.000 1.045 1216 K CA 0.188 56.621 56.287 0.243 0.000 0.976 1216 K CB 0.308 32.873 32.500 0.107 0.000 0.849 1216 K HN 0.258 nan 8.250 nan 0.000 0.468 1217 N N 1.033 119.819 118.700 0.144 0.000 2.415 1217 N HA 0.053 4.799 4.740 0.009 0.000 0.246 1217 N C -1.258 174.305 175.510 0.088 0.000 1.078 1217 N CA -0.124 52.936 53.050 0.016 0.000 0.942 1217 N CB -0.035 38.480 38.487 0.047 0.000 1.140 1217 N HN 0.115 nan 8.380 nan 0.000 0.501 1218 Y N -0.641 119.585 120.300 -0.123 0.000 2.852 1218 Y HA 0.605 5.160 4.550 0.009 0.000 0.350 1218 Y C -1.543 174.199 175.900 -0.263 0.000 1.272 1218 Y CA -1.058 56.910 58.100 -0.220 0.000 1.086 1218 Y CB 0.528 38.721 38.460 -0.445 0.000 1.408 1218 Y HN 0.169 nan 8.280 nan 0.000 0.447 1219 T N 1.377 115.945 114.554 0.024 0.000 3.047 1219 T HA 0.396 4.752 4.350 0.009 0.000 0.340 1219 T C -1.695 173.011 174.700 0.011 0.000 1.421 1219 T CA -0.913 61.166 62.100 -0.036 0.000 1.090 1219 T CB 2.088 70.917 68.868 -0.065 0.000 1.292 1219 T HN 0.648 nan 8.240 nan 0.000 0.480 1220 Q N 1.921 121.718 119.800 -0.005 0.000 2.316 1220 Q HA 0.722 5.067 4.340 0.009 0.000 0.264 1220 Q C -0.983 174.855 176.000 -0.271 0.000 0.987 1220 Q CA -0.752 54.972 55.803 -0.131 0.000 0.852 1220 Q CB 2.198 30.908 28.738 -0.046 0.000 1.287 1220 Q HN 0.462 nan 8.270 nan 0.000 0.448 1221 L N 2.472 123.435 121.223 -0.433 0.000 2.334 1221 L HA 0.638 4.983 4.340 0.009 0.000 0.276 1221 L C -1.000 175.494 176.870 -0.627 0.000 1.014 1221 L CA -0.750 53.903 54.840 -0.313 0.000 0.815 1221 L CB 1.007 43.008 42.059 -0.098 0.000 1.268 1221 L HN 0.546 nan 8.230 nan 0.000 0.428 1222 F N 2.044 122.030 119.950 0.059 0.000 2.539 1222 F HA 0.471 5.003 4.527 0.009 0.000 0.318 1222 F C -0.097 175.709 175.800 0.010 0.000 1.135 1222 F CA -0.772 57.211 58.000 -0.029 0.000 0.915 1222 F CB 1.605 40.556 39.000 -0.083 0.000 1.176 1222 F HN 0.207 nan 8.300 nan 0.000 0.440 1223 F N 0.556 120.600 119.950 0.157 0.000 2.399 1223 F HA 1.004 5.536 4.527 0.009 0.000 0.328 1223 F C 0.079 175.933 175.800 0.090 0.000 1.084 1223 F CA -1.527 56.530 58.000 0.094 0.000 1.053 1223 F CB 1.416 40.449 39.000 0.054 0.000 1.209 1223 F HN 0.684 nan 8.300 nan 0.000 0.502 1224 G N -0.045 108.881 108.800 0.210 0.000 2.378 1224 G HA2 0.551 4.516 3.960 0.009 0.000 0.302 1224 G HA3 0.551 4.516 3.960 0.009 0.000 0.302 1224 G C -0.453 174.491 174.900 0.073 0.000 1.669 1224 G CA 0.128 45.283 45.100 0.091 0.000 0.920 1224 G HN 1.957 nan 8.290 nan 0.000 0.697 1225 G N 1.584 110.416 108.800 0.054 0.000 2.531 1225 G HA2 -0.279 3.686 3.960 0.009 0.000 0.274 1225 G HA3 -0.279 3.686 3.960 0.009 0.000 0.274 1225 G C 1.045 175.975 174.900 0.049 0.000 1.159 1225 G CA 0.969 46.087 45.100 0.029 0.000 0.969 1225 G HN 1.465 nan 8.290 nan 0.000 0.554 1226 N N 0.568 119.290 118.700 0.037 0.000 2.457 1226 N HA 0.134 4.880 4.740 0.009 0.000 0.180 1226 N C 0.847 176.391 175.510 0.058 0.000 1.050 1226 N CA 0.672 53.746 53.050 0.040 0.000 0.906 1226 N CB 0.087 38.590 38.487 0.026 0.000 0.968 1226 N HN 0.441 nan 8.380 nan 0.000 0.445 1227 I N 1.997 122.614 120.570 0.078 0.000 2.308 1227 I HA 0.049 4.224 4.170 0.009 0.000 0.293 1227 I C 0.943 177.153 176.117 0.156 0.000 1.078 1227 I CA -0.174 61.188 61.300 0.104 0.000 1.292 1227 I CB -0.653 37.416 38.000 0.116 0.000 1.423 1227 I HN 0.083 nan 8.210 nan 0.000 0.493 1228 T N 1.660 116.273 114.554 0.098 0.000 2.816 1228 T HA 0.109 4.464 4.350 0.009 0.000 0.282 1228 T C 1.315 175.998 174.700 -0.029 0.000 0.993 1228 T CA -0.314 61.814 62.100 0.047 0.000 0.994 1228 T CB 1.411 70.276 68.868 -0.005 0.000 1.025 1228 T HN 0.502 nan 8.240 nan 0.000 0.529 1229 S N 0.322 115.804 115.700 -0.364 0.000 2.423 1229 S HA -0.028 4.447 4.470 0.009 0.000 0.231 1229 S C 2.289 176.752 174.600 -0.227 0.000 1.014 1229 S CA 0.982 58.822 58.200 -0.600 0.000 0.965 1229 S CB -1.172 61.289 63.200 -1.232 0.000 0.785 1229 S HN 0.904 nan 8.310 nan 0.000 0.495 1230 A N 1.226 123.961 122.820 -0.143 0.000 2.019 1230 A HA -0.080 4.246 4.320 0.009 0.000 0.219 1230 A C 1.875 179.451 177.584 -0.013 0.000 1.164 1230 A CA 1.659 53.666 52.037 -0.050 0.000 0.644 1230 A CB -0.567 18.426 19.000 -0.012 0.000 0.805 1230 A HN 0.555 nan 8.150 nan 0.000 0.449 1231 D N -0.512 119.887 120.400 -0.003 0.000 2.123 1231 D HA -0.088 4.558 4.640 0.009 0.000 0.200 1231 D C 1.966 178.283 176.300 0.028 0.000 0.976 1231 D CA 1.356 55.371 54.000 0.024 0.000 0.831 1231 D CB -0.398 40.428 40.800 0.042 0.000 0.974 1231 D HN 0.458 nan 8.370 nan 0.000 0.469 1232 C N 0.508 119.829 119.300 0.036 0.000 2.450 1232 C HA -0.005 4.460 4.460 0.009 0.000 0.279 1232 C C 2.552 177.550 174.990 0.013 0.000 1.335 1232 C CA -0.109 58.935 59.018 0.044 0.000 1.749 1232 C CB -0.776 27.025 27.740 0.101 0.000 1.963 1232 C HN 0.277 nan 8.230 nan 0.000 0.501 1233 L N 1.493 122.713 121.223 -0.006 0.000 2.240 1233 L HA 0.049 4.394 4.340 0.009 0.000 0.211 1233 L C 2.365 179.233 176.870 -0.003 0.000 1.106 1233 L CA 1.733 56.566 54.840 -0.011 0.000 0.793 1233 L CB -0.856 41.194 42.059 -0.015 0.000 0.927 1233 L HN 0.264 nan 8.230 nan 0.000 0.446 1234 K N -1.415 118.989 120.400 0.006 0.000 2.103 1234 K HA -0.123 4.202 4.320 0.009 0.000 0.204 1234 K C 2.232 178.840 176.600 0.012 0.000 1.052 1234 K CA 1.295 57.589 56.287 0.012 0.000 0.945 1234 K CB -0.096 32.416 32.500 0.019 0.000 0.722 1234 K HN 0.332 nan 8.250 nan 0.000 0.443 1235 S N 0.330 116.038 115.700 0.014 0.000 2.355 1235 S HA -0.173 4.303 4.470 0.009 0.000 0.222 1235 S C 2.174 176.780 174.600 0.010 0.000 1.031 1235 S CA 1.212 59.422 58.200 0.015 0.000 0.993 1235 S CB -0.636 62.576 63.200 0.020 0.000 0.859 1235 S HN 0.601 nan 8.310 nan 0.000 0.453 1236 C N 1.830 121.132 119.300 0.003 0.000 2.349 1236 C HA -0.141 4.324 4.460 0.009 0.000 0.274 1236 C C 2.326 177.315 174.990 -0.001 0.000 1.178 1236 C CA 1.339 60.354 59.018 -0.006 0.000 1.769 1236 C CB -1.746 25.981 27.740 -0.021 0.000 2.047 1236 C HN 0.679 nan 8.230 nan 0.000 0.448 1237 L N 0.424 121.645 121.223 -0.004 0.000 2.642 1237 L HA -0.004 4.341 4.340 0.009 0.000 0.236 1237 L C 1.669 178.560 176.870 0.036 0.000 1.169 1237 L CA 0.825 55.676 54.840 0.018 0.000 0.851 1237 L CB -0.659 41.408 42.059 0.014 0.000 0.968 1237 L HN 0.473 nan 8.230 nan 0.000 0.453 1241 P HA 0.316 nan 4.420 nan 0.000 0.286 1241 P C -0.633 176.755 177.300 0.147 0.000 1.261 1241 P CA -0.201 62.956 63.100 0.095 0.000 0.821 1241 P CB 1.672 33.408 31.700 0.061 0.000 1.013 1242 D N 1.107 121.579 120.400 0.121 0.000 2.324 1242 D HA 0.055 4.700 4.640 0.009 0.000 0.212 1242 D C 0.368 176.754 176.300 0.143 0.000 0.984 1242 D CA 0.853 54.929 54.000 0.127 0.000 0.885 1242 D CB 0.643 41.502 40.800 0.099 0.000 0.996 1242 D HN 0.277 nan 8.370 nan 0.000 0.505 1243 R N 0.420 120.984 120.500 0.107 0.000 2.673 1243 R HA 0.558 4.903 4.340 0.009 0.000 0.281 1243 R C -0.615 175.711 176.300 0.044 0.000 0.991 1243 R CA -0.582 55.566 56.100 0.080 0.000 0.896 1243 R CB 2.201 32.530 30.300 0.047 0.000 1.201 1243 R HN -0.074 nan 8.270 nan 0.000 0.457 1244 I N 3.634 124.215 120.570 0.018 0.000 2.418 1244 I HA 0.441 4.616 4.170 0.009 0.000 0.287 1244 I C -0.086 176.030 176.117 -0.002 0.000 1.008 1244 I CA -0.618 60.676 61.300 -0.011 0.000 1.104 1244 I CB 1.791 39.750 38.000 -0.068 0.000 1.264 1244 I HN 0.346 nan 8.210 nan 0.000 0.438 1245 I N 7.176 127.740 120.570 -0.009 0.000 2.354 1245 I HA 0.266 4.441 4.170 0.009 0.000 0.286 1245 I C -0.731 175.364 176.117 -0.037 0.000 1.007 1245 I CA -0.691 60.593 61.300 -0.027 0.000 1.167 1245 I CB 1.349 39.320 38.000 -0.048 0.000 1.320 1245 I HN 0.306 nan 8.210 nan 0.000 0.458 1246 L N 5.797 126.980 121.223 -0.065 0.000 2.278 1246 L HA 0.328 4.674 4.340 0.009 0.000 0.287 1246 L C 1.522 178.369 176.870 -0.037 0.000 1.072 1246 L CA 0.452 55.242 54.840 -0.083 0.000 0.819 1246 L CB 1.298 43.225 42.059 -0.220 0.000 1.176 1246 L HN 0.707 nan 8.230 nan 0.000 0.435 1247 G N 2.913 111.732 108.800 0.032 0.000 2.599 1247 G HA2 -0.238 3.727 3.960 0.009 0.000 0.219 1247 G HA3 -0.238 3.727 3.960 0.009 0.000 0.219 1247 G C 0.412 175.349 174.900 0.062 0.000 1.193 1247 G CA 0.873 46.015 45.100 0.070 0.000 0.778 1247 G HN 0.631 nan 8.290 nan 0.000 0.589 1248 E N -1.238 119.001 120.200 0.066 0.000 2.481 1248 E HA 0.243 4.599 4.350 0.009 0.000 0.301 1248 E C -1.268 175.322 176.600 -0.017 0.000 0.948 1248 E CA -0.893 55.532 56.400 0.042 0.000 0.804 1248 E CB 0.687 30.457 29.700 0.116 0.000 1.265 1248 E HN -0.058 nan 8.360 nan 0.000 0.406 1249 L N 5.149 126.325 121.223 -0.078 0.000 2.500 1249 L HA 0.181 4.526 4.340 0.009 0.000 0.272 1249 L C 1.277 178.124 176.870 -0.039 0.000 1.149 1249 L CA 1.067 55.841 54.840 -0.109 0.000 0.897 1249 L CB 0.528 42.511 42.059 -0.127 0.000 1.178 1249 L HN 0.772 nan 8.230 nan 0.000 0.473 1250 R N 2.465 122.933 120.500 -0.053 0.000 2.040 1250 R HA 0.042 4.387 4.340 0.009 0.000 0.209 1250 R C 1.232 177.524 176.300 -0.014 0.000 1.281 1250 R CA 1.274 57.357 56.100 -0.028 0.000 1.064 1250 R CB 0.384 30.661 30.300 -0.038 0.000 0.950 1250 R HN 0.741 nan 8.270 nan 0.000 0.462 1251 S N -2.591 113.102 115.700 -0.012 0.000 1.773 1251 S HA 0.080 4.555 4.470 0.009 0.000 0.203 1251 S C 1.411 176.035 174.600 0.040 0.000 0.762 1251 S CA 0.071 58.286 58.200 0.025 0.000 1.503 1251 S CB -0.366 62.846 63.200 0.019 0.000 0.926 1251 S HN 0.189 nan 8.310 nan 0.000 0.380 1252 S N 2.709 118.407 115.700 -0.004 0.000 2.338 1252 S HA -0.033 4.443 4.470 0.009 0.000 0.218 1252 S C 1.632 176.255 174.600 0.038 0.000 1.032 1252 S CA 1.890 60.092 58.200 0.004 0.000 0.999 1252 S CB -0.443 62.721 63.200 -0.059 0.000 0.905 1252 S HN 0.765 nan 8.310 nan 0.000 0.439 1253 E N 2.168 122.360 120.200 -0.014 0.000 2.150 1253 E HA 0.027 4.383 4.350 0.009 0.000 0.193 1253 E C 2.085 178.785 176.600 0.167 0.000 0.985 1253 E CA 0.731 57.151 56.400 0.033 0.000 0.814 1253 E CB -0.472 29.189 29.700 -0.065 0.000 0.752 1253 E HN 0.434 nan 8.360 nan 0.000 0.466 1254 A N 1.437 124.356 122.820 0.165 0.000 1.883 1254 A HA -0.360 3.965 4.320 0.009 0.000 0.232 1254 A C 2.196 180.041 177.584 0.436 0.000 1.671 1254 A CA 2.419 54.623 52.037 0.278 0.000 0.748 1254 A CB -1.349 17.769 19.000 0.197 0.000 0.850 1254 A HN 0.506 nan 8.150 nan 0.000 0.488 1255 Y N 0.753 121.213 120.300 0.266 0.000 2.263 1255 Y HA -0.073 4.483 4.550 0.010 0.000 0.292 1255 Y C 1.684 177.745 175.900 0.268 0.000 1.130 1255 Y CA 1.700 59.976 58.100 0.293 0.000 1.179 1255 Y CB -0.126 38.453 38.460 0.199 0.000 0.998 1255 Y HN 0.412 nan 8.280 nan 0.000 0.532 1256 D N -0.414 120.041 120.400 0.092 0.000 2.392 1256 D HA -0.136 4.510 4.640 0.009 0.000 0.228 1256 D C 1.378 177.705 176.300 0.044 0.000 1.003 1256 D CA 0.661 54.659 54.000 -0.004 0.000 0.917 1256 D CB -0.203 40.641 40.800 0.074 0.000 0.890 1256 D HN 0.400 nan 8.370 nan 0.000 0.532 1257 F N 0.039 119.968 119.950 -0.035 0.000 2.453 1257 F HA -0.026 4.506 4.527 0.009 0.000 0.284 1257 F C 1.913 177.689 175.800 -0.041 0.000 1.065 1257 F CA 0.047 58.048 58.000 0.002 0.000 1.411 1257 F CB -0.501 38.562 39.000 0.106 0.000 1.131 1257 F HN -0.179 nan 8.300 nan 0.000 0.582 1258 Y N 1.763 121.846 120.300 -0.362 0.000 2.207 1258 Y HA -0.221 4.334 4.550 0.009 0.000 0.287 1258 Y C 2.139 177.672 175.900 -0.612 0.000 1.156 1258 Y CA 2.168 59.846 58.100 -0.704 0.000 1.182 1258 Y CB -0.941 37.203 38.460 -0.527 0.000 0.979 1258 Y HN 0.067 nan 8.280 nan 0.000 0.521 1259 N N -0.021 118.269 118.700 -0.684 0.000 2.106 1259 N HA -0.155 4.591 4.740 0.009 0.000 0.188 1259 N C 2.023 177.285 175.510 -0.413 0.000 1.029 1259 N CA 1.786 54.471 53.050 -0.610 0.000 0.848 1259 N CB -0.662 37.559 38.487 -0.443 0.000 1.007 1259 N HN 0.313 nan 8.380 nan 0.000 0.423 1260 V N 2.063 121.805 119.914 -0.288 0.000 2.453 1260 V HA -0.203 3.922 4.120 0.009 0.000 0.252 1260 V C 2.323 178.301 176.094 -0.193 0.000 1.068 1260 V CA 1.267 63.466 62.300 -0.168 0.000 1.070 1260 V CB -0.493 31.277 31.823 -0.088 0.000 0.664 1260 V HN 0.260 nan 8.190 nan 0.000 0.461 1261 L N -1.560 119.433 121.223 -0.384 0.000 2.131 1261 L HA -0.115 4.230 4.340 0.009 0.000 0.206 1261 L C 2.599 179.262 176.870 -0.345 0.000 1.087 1261 L CA 1.059 55.677 54.840 -0.369 0.000 0.767 1261 L CB -0.614 41.114 42.059 -0.550 0.000 0.917 1261 L HN 0.351 nan 8.230 nan 0.000 0.441 1262 C N -0.000 119.003 119.300 -0.495 0.000 2.413 1262 C HA -0.151 4.315 4.460 0.009 0.000 0.277 1262 C C 2.871 177.710 174.990 -0.251 0.000 1.265 1262 C CA 1.361 60.116 59.018 -0.438 0.000 1.752 1262 C CB -0.843 26.549 27.740 -0.581 0.000 1.998 1262 C HN 0.650 nan 8.230 nan 0.000 0.489 1263 S N 0.345 115.923 115.700 -0.203 0.000 2.786 1263 S HA 0.289 4.765 4.470 0.009 0.000 0.223 1263 S C 1.101 175.644 174.600 -0.096 0.000 0.956 1263 S CA 0.646 58.774 58.200 -0.120 0.000 0.961 1263 S CB -0.943 62.212 63.200 -0.075 0.000 0.784 1263 S HN 1.111 nan 8.310 nan 0.000 0.519 1264 G N 1.970 110.706 108.800 -0.108 0.000 2.372 1264 G HA2 -0.266 3.699 3.960 0.009 0.000 0.290 1264 G HA3 -0.266 3.699 3.960 0.009 0.000 0.290 1264 G C -0.207 174.653 174.900 -0.067 0.000 0.965 1264 G CA 0.171 45.221 45.100 -0.083 0.000 1.263 1264 G HN 0.737 nan 8.290 nan 0.000 0.498 1265 H N 0.694 119.715 119.070 -0.081 0.000 2.580 1265 H HA 0.334 4.895 4.556 0.009 0.000 0.322 1265 H C 1.348 176.665 175.328 -0.018 0.000 1.082 1265 H CA -0.070 55.951 56.048 -0.045 0.000 1.383 1265 H CB 1.453 31.191 29.762 -0.040 0.000 1.450 1265 H HN 0.375 nan 8.280 nan 0.000 0.505 1266 K N 3.126 123.542 120.400 0.027 0.000 2.590 1266 K HA -0.190 4.135 4.320 0.009 0.000 0.222 1266 K C 0.250 176.940 176.600 0.149 0.000 0.671 1266 K CA 1.943 58.284 56.287 0.091 0.000 0.851 1266 K CB -0.898 31.653 32.500 0.085 0.000 0.276 1266 K HN 0.782 nan 8.250 nan 0.000 1.053 1267 G N 0.223 109.125 108.800 0.171 0.000 2.547 1267 G HA2 0.405 4.371 3.960 0.009 0.000 0.327 1267 G HA3 0.405 4.371 3.960 0.009 0.000 0.327 1267 G C -0.936 174.036 174.900 0.121 0.000 1.118 1267 G CA -0.308 44.868 45.100 0.126 0.000 1.022 1267 G HN 0.370 nan 8.290 nan 0.000 0.464 1268 T N 1.440 116.073 114.554 0.130 0.000 2.929 1268 T HA 0.656 5.012 4.350 0.009 0.000 0.284 1268 T C -1.035 173.744 174.700 0.131 0.000 1.014 1268 T CA -0.250 61.938 62.100 0.147 0.000 1.051 1268 T CB 1.203 70.227 68.868 0.260 0.000 1.028 1268 T HN 0.630 nan 8.240 nan 0.000 0.485 1269 L N 2.921 124.202 121.223 0.097 0.000 2.676 1269 L HA 0.706 5.051 4.340 0.009 0.000 0.262 1269 L C -0.951 175.926 176.870 0.011 0.000 0.932 1269 L CA -0.047 54.831 54.840 0.063 0.000 0.932 1269 L CB 1.710 43.789 42.059 0.034 0.000 1.355 1269 L HN 0.702 nan 8.230 nan 0.000 0.421 1270 T N 1.868 116.425 114.554 0.005 0.000 2.792 1270 T HA 0.808 5.163 4.350 0.009 0.000 0.303 1270 T C -0.898 173.790 174.700 -0.020 0.000 1.310 1270 T CA 0.351 62.416 62.100 -0.059 0.000 1.007 1270 T CB 1.475 70.211 68.868 -0.220 0.000 1.335 1270 T HN 1.058 nan 8.240 nan 0.000 0.504 1271 T N 1.134 115.675 114.554 -0.022 0.000 2.945 1271 T HA 0.834 5.189 4.350 0.009 0.000 0.286 1271 T C -1.004 173.698 174.700 0.004 0.000 1.025 1271 T CA -0.756 61.348 62.100 0.006 0.000 1.039 1271 T CB 1.499 70.382 68.868 0.026 0.000 1.068 1271 T HN 0.593 nan 8.240 nan 0.000 0.497 1272 L N 0.975 122.207 121.223 0.016 0.000 2.545 1272 L HA 0.481 4.827 4.340 0.009 0.000 0.258 1272 L C -1.578 175.334 176.870 0.070 0.000 0.942 1272 L CA -0.538 54.333 54.840 0.052 0.000 0.855 1272 L CB 2.011 44.073 42.059 0.005 0.000 1.374 1272 L HN 0.899 nan 8.230 nan 0.000 0.411 1273 H N 3.076 122.149 119.070 0.005 0.000 2.742 1273 H HA 0.818 5.380 4.556 0.010 0.000 0.302 1273 H C -0.330 175.015 175.328 0.028 0.000 1.069 1273 H CA 0.766 56.828 56.048 0.024 0.000 1.446 1273 H CB 1.040 30.820 29.762 0.031 0.000 1.462 1273 H HN 0.810 nan 8.280 nan 0.000 0.499 1274 A N 1.988 124.880 122.820 0.120 0.000 2.594 1274 A HA 0.493 4.818 4.320 0.009 0.000 0.296 1274 A C 1.103 178.796 177.584 0.182 0.000 1.056 1274 A CA -0.176 51.925 52.037 0.108 0.000 0.693 1274 A CB 0.519 19.546 19.000 0.045 0.000 1.278 1274 A HN 0.753 nan 8.150 nan 0.000 0.408 1275 G N 0.094 108.954 108.800 0.099 0.000 2.551 1275 G HA2 0.392 4.358 3.960 0.009 0.000 0.216 1275 G HA3 0.392 4.358 3.960 0.009 0.000 0.216 1275 G C 0.683 175.327 174.900 -0.427 0.000 1.137 1275 G CA 1.543 46.666 45.100 0.038 0.000 0.798 1275 G HN 2.010 nan 8.290 nan 0.000 0.536 1276 S N -2.403 113.141 115.700 -0.260 0.000 2.727 1276 S HA 0.524 4.999 4.470 0.009 0.000 0.278 1276 S C 0.724 175.223 174.600 -0.169 0.000 1.186 1276 S CA 0.478 58.469 58.200 -0.349 0.000 0.836 1276 S CB 0.981 64.010 63.200 -0.285 0.000 1.186 1276 S HN -0.040 nan 8.310 nan 0.000 0.499 1277 S N 0.385 115.990 115.700 -0.160 0.000 2.349 1277 S HA -0.119 4.357 4.470 0.009 0.000 0.216 1277 S C 1.747 176.255 174.600 -0.154 0.000 1.033 1277 S CA 2.061 60.140 58.200 -0.201 0.000 1.021 1277 S CB -1.006 62.094 63.200 -0.166 0.000 0.968 1277 S HN 0.801 nan 8.310 nan 0.000 0.426 1278 E N 1.148 121.328 120.200 -0.033 0.000 2.114 1278 E HA -0.203 4.153 4.350 0.009 0.000 0.199 1278 E C 1.933 178.570 176.600 0.062 0.000 1.008 1278 E CA 1.982 58.430 56.400 0.080 0.000 0.810 1278 E CB -0.409 29.302 29.700 0.018 0.000 0.739 1278 E HN 0.639 nan 8.360 nan 0.000 0.456 1279 E N -0.696 119.491 120.200 -0.022 0.000 2.051 1279 E HA -0.202 4.154 4.350 0.009 0.000 0.192 1279 E C 2.031 178.599 176.600 -0.053 0.000 0.991 1279 E CA 1.011 57.397 56.400 -0.024 0.000 0.799 1279 E CB -0.293 29.384 29.700 -0.039 0.000 0.748 1279 E HN 0.394 nan 8.360 nan 0.000 0.449 1280 A N 0.546 123.283 122.820 -0.137 0.000 1.958 1280 A HA -0.227 4.098 4.320 0.009 0.000 0.221 1280 A C 1.925 179.337 177.584 -0.287 0.000 1.178 1280 A CA 1.502 53.400 52.037 -0.233 0.000 0.642 1280 A CB -0.977 17.811 19.000 -0.354 0.000 0.816 1280 A HN 0.263 nan 8.150 nan 0.000 0.453 1281 F N -0.403 119.458 119.950 -0.149 0.000 2.186 1281 F HA -0.085 4.447 4.527 0.009 0.000 0.299 1281 F C 2.155 177.816 175.800 -0.231 0.000 1.090 1281 F CA 1.296 59.187 58.000 -0.182 0.000 1.307 1281 F CB -0.275 38.647 39.000 -0.129 0.000 1.019 1281 F HN 0.130 nan 8.300 nan 0.000 0.489 1282 I N -0.683 119.908 120.570 0.034 0.000 2.353 1282 I HA -0.214 3.961 4.170 0.009 0.000 0.248 1282 I C 2.485 178.601 176.117 -0.002 0.000 1.119 1282 I CA 0.746 62.058 61.300 0.021 0.000 1.417 1282 I CB -0.313 37.737 38.000 0.084 0.000 1.078 1282 I HN -0.040 nan 8.210 nan 0.000 0.421 1283 R N 1.357 121.832 120.500 -0.042 0.000 2.096 1283 R HA -0.151 4.194 4.340 0.009 0.000 0.240 1283 R C 2.134 178.363 176.300 -0.118 0.000 1.139 1283 R CA 1.749 57.820 56.100 -0.048 0.000 0.952 1283 R CB -0.736 29.531 30.300 -0.056 0.000 0.854 1283 R HN 0.283 nan 8.270 nan 0.000 0.436 1284 L N -0.730 120.317 121.223 -0.294 0.000 1.994 1284 L HA -0.141 4.204 4.340 0.009 0.000 0.208 1284 L C 2.501 179.082 176.870 -0.481 0.000 1.071 1284 L CA 1.502 55.979 54.840 -0.604 0.000 0.745 1284 L CB -0.765 40.443 42.059 -1.418 0.000 0.892 1284 L HN 0.302 nan 8.230 nan 0.000 0.431 1285 A N 0.081 122.672 122.820 -0.381 0.000 1.851 1285 A HA -0.188 4.138 4.320 0.009 0.000 0.216 1285 A C 1.217 178.880 177.584 0.131 0.000 1.195 1285 A CA 1.280 53.210 52.037 -0.178 0.000 0.622 1285 A CB -1.119 17.582 19.000 -0.498 0.000 0.831 1285 A HN 0.524 nan 8.150 nan 0.000 0.444 1289 S N 3.055 118.844 115.700 0.150 0.000 2.387 1289 S HA -0.145 4.331 4.470 0.009 0.000 0.230 1289 S C 2.053 176.676 174.600 0.039 0.000 1.035 1289 S CA 1.751 60.010 58.200 0.098 0.000 1.014 1289 S CB -0.471 62.845 63.200 0.194 0.000 0.836 1289 S HN 0.812 nan 8.310 nan 0.000 0.466 1290 S N 1.332 117.065 115.700 0.056 0.000 2.537 1290 S HA -0.044 4.431 4.470 0.009 0.000 0.240 1290 S C 0.435 175.048 174.600 0.020 0.000 0.981 1290 S CA 0.366 58.584 58.200 0.031 0.000 0.948 1290 S CB -0.582 62.641 63.200 0.038 0.000 0.759 1290 S HN 0.451 nan 8.310 nan 0.000 0.531 1291 N N 0.820 119.531 118.700 0.018 0.000 2.499 1291 N HA 0.344 5.090 4.740 0.009 0.000 0.281 1291 N C 0.758 176.224 175.510 -0.074 0.000 1.098 1291 N CA 0.049 53.100 53.050 0.002 0.000 0.979 1291 N CB 1.219 39.747 38.487 0.068 0.000 1.121 1291 N HN 0.041 nan 8.380 nan 0.000 0.466 1292 S N 1.805 117.483 115.700 -0.038 0.000 2.400 1292 S HA -0.182 4.293 4.470 0.009 0.000 0.232 1292 S C 1.746 176.293 174.600 -0.088 0.000 1.025 1292 S CA 1.226 59.398 58.200 -0.046 0.000 0.993 1292 S CB -0.316 62.876 63.200 -0.013 0.000 0.808 1292 S HN 0.742 nan 8.310 nan 0.000 0.478 1293 A N 0.962 123.711 122.820 -0.119 0.000 2.015 1293 A HA 0.301 4.627 4.320 0.009 0.000 0.219 1293 A C 1.937 179.296 177.584 -0.376 0.000 1.163 1293 A CA 1.287 53.231 52.037 -0.155 0.000 0.646 1293 A CB -0.488 18.518 19.000 0.009 0.000 0.806 1293 A HN 0.502 nan 8.150 nan 0.000 0.448 1294 A N -1.258 121.208 122.820 -0.589 0.000 2.415 1294 A HA 0.465 4.791 4.320 0.009 0.000 0.248 1294 A C 1.936 179.397 177.584 -0.205 0.000 1.299 1294 A CA 0.875 52.586 52.037 -0.543 0.000 0.899 1294 A CB -0.768 17.809 19.000 -0.706 0.000 0.997 1294 A HN 0.564 nan 8.150 nan 0.000 0.506 1295 R N -0.495 119.920 120.500 -0.142 0.000 2.152 1295 R HA -0.100 4.246 4.340 0.009 0.000 0.232 1295 R C 1.294 177.570 176.300 -0.039 0.000 1.117 1295 R CA 1.862 57.922 56.100 -0.068 0.000 0.981 1295 R CB -1.740 28.530 30.300 -0.050 0.000 0.870 1295 R HN 0.894 nan 8.270 nan 0.000 0.451 1296 N N -0.550 118.127 118.700 -0.038 0.000 2.275 1296 N HA 0.547 5.292 4.740 0.009 0.000 0.236 1296 N C 0.090 175.604 175.510 0.006 0.000 1.154 1296 N CA 0.453 53.498 53.050 -0.009 0.000 0.866 1296 N CB 0.082 38.568 38.487 -0.002 0.000 1.093 1296 N HN 0.854 nan 8.380 nan 0.000 0.515 1297 I N -0.417 120.155 120.570 0.003 0.000 2.406 1297 I HA 0.889 5.064 4.170 0.009 0.000 0.290 1297 I C 0.670 176.814 176.117 0.044 0.000 0.999 1297 I CA -1.439 59.879 61.300 0.030 0.000 1.124 1297 I CB 0.085 38.112 38.000 0.045 0.000 1.289 1297 I HN 0.620 nan 8.210 nan 0.000 0.441 1298 K N 3.681 124.111 120.400 0.050 0.000 2.511 1298 K HA 0.215 4.540 4.320 0.009 0.000 0.280 1298 K C 0.583 177.237 176.600 0.090 0.000 1.008 1298 K CA 0.583 56.912 56.287 0.071 0.000 1.050 1298 K CB -0.580 31.950 32.500 0.051 0.000 0.889 1298 K HN 1.505 nan 8.250 nan 0.000 0.484 1299 F N 2.710 122.653 119.950 -0.010 0.000 2.091 1299 F HA -0.184 4.348 4.527 0.009 0.000 0.299 1299 F C 2.694 178.491 175.800 -0.004 0.000 1.103 1299 F CA 3.162 61.156 58.000 -0.011 0.000 1.228 1299 F CB -0.399 38.595 39.000 -0.011 0.000 0.984 1299 F HN 0.777 nan 8.300 nan 0.000 0.477 1300 E N 0.015 120.186 120.200 -0.049 0.000 2.204 1300 E HA -0.117 4.239 4.350 0.009 0.000 0.194 1300 E C 2.203 178.712 176.600 -0.152 0.000 0.989 1300 E CA 1.404 57.715 56.400 -0.148 0.000 0.824 1300 E CB -1.590 28.105 29.700 -0.009 0.000 0.756 1300 E HN 0.676 nan 8.360 nan 0.000 0.477 1301 S N 0.026 115.672 115.700 -0.090 0.000 2.447 1301 S HA 0.171 4.646 4.470 0.009 0.000 0.233 1301 S C 2.181 176.720 174.600 -0.102 0.000 1.006 1301 S CA 1.224 59.391 58.200 -0.056 0.000 0.957 1301 S CB -0.248 62.950 63.200 -0.003 0.000 0.773 1301 S HN 0.422 nan 8.310 nan 0.000 0.507 1302 L N 0.455 121.557 121.223 -0.202 0.000 2.102 1302 L HA 0.023 4.369 4.340 0.009 0.000 0.202 1302 L C 2.311 179.132 176.870 -0.082 0.000 1.076 1302 L CA 0.569 55.244 54.840 -0.275 0.000 0.761 1302 L CB -0.391 41.519 42.059 -0.248 0.000 0.921 1302 L HN 0.360 nan 8.230 nan 0.000 0.444 1303 I N 0.166 120.611 120.570 -0.209 0.000 2.118 1303 I HA -0.313 3.862 4.170 0.009 0.000 0.241 1303 I C 2.383 178.481 176.117 -0.031 0.000 1.070 1303 I CA 1.678 62.910 61.300 -0.114 0.000 1.327 1303 I CB -0.531 37.314 38.000 -0.258 0.000 1.034 1303 I HN 0.387 nan 8.210 nan 0.000 0.405 1304 E N 0.675 120.826 120.200 -0.083 0.000 2.265 1304 E HA -0.145 4.210 4.350 0.009 0.000 0.196 1304 E C 2.187 178.791 176.600 0.007 0.000 0.996 1304 E CA 0.982 57.342 56.400 -0.067 0.000 0.832 1304 E CB -0.211 29.455 29.700 -0.056 0.000 0.756 1304 E HN 0.613 nan 8.360 nan 0.000 0.491 1305 G N 0.942 109.773 108.800 0.051 0.000 2.433 1305 G HA2 -0.240 3.725 3.960 0.009 0.000 0.216 1305 G HA3 -0.240 3.725 3.960 0.009 0.000 0.216 1305 G C 1.219 176.182 174.900 0.106 0.000 1.186 1305 G CA 0.401 45.586 45.100 0.142 0.000 0.779 1305 G HN 0.149 nan 8.290 nan 0.000 0.543 1306 F N 0.851 120.901 119.950 0.167 0.000 2.234 1306 F HA 0.128 4.660 4.527 0.009 0.000 0.299 1306 F C 2.595 178.602 175.800 0.343 0.000 1.087 1306 F CA 1.196 59.357 58.000 0.268 0.000 1.340 1306 F CB -0.093 39.108 39.000 0.337 0.000 1.031 1306 F HN 0.027 nan 8.300 nan 0.000 0.500 1307 K N 0.255 120.795 120.400 0.233 0.000 2.152 1307 K HA -0.169 4.156 4.320 0.009 0.000 0.206 1307 K C 1.600 178.250 176.600 0.083 0.000 1.048 1307 K CA 1.584 57.783 56.287 -0.146 0.000 0.933 1307 K CB -0.112 32.117 32.500 -0.453 0.000 0.721 1307 K HN 0.151 nan 8.250 nan 0.000 0.447 1308 D N -0.140 120.306 120.400 0.077 0.000 2.162 1308 D HA -0.051 4.594 4.640 0.009 0.000 0.205 1308 D C 1.833 178.181 176.300 0.079 0.000 0.964 1308 D CA 0.910 54.944 54.000 0.058 0.000 0.847 1308 D CB 0.104 40.913 40.800 0.015 0.000 0.988 1308 D HN 0.172 nan 8.370 nan 0.000 0.480 1309 L N 0.396 121.664 121.223 0.075 0.000 2.131 1309 L HA -0.012 4.333 4.340 0.009 0.000 0.206 1309 L C 0.563 177.504 176.870 0.118 0.000 1.087 1309 L CA 0.291 55.151 54.840 0.033 0.000 0.767 1309 L CB -0.109 41.887 42.059 -0.106 0.000 0.917 1309 L HN -0.091 nan 8.230 nan 0.000 0.441 1310 I N 0.972 121.702 120.570 0.266 0.000 2.363 1310 I HA 0.013 4.188 4.170 0.009 0.000 0.292 1310 I C 0.420 176.717 176.117 0.299 0.000 1.075 1310 I CA -0.028 61.453 61.300 0.301 0.000 1.333 1310 I CB -0.092 38.130 38.000 0.371 0.000 1.415 1310 I HN 0.037 nan 8.210 nan 0.000 0.502 1314 V N 4.612 124.483 119.914 -0.071 0.000 2.357 1314 V HA 0.427 4.552 4.120 0.009 0.000 0.284 1314 V C -0.197 175.921 176.094 0.041 0.000 1.018 1314 V CA -0.482 61.810 62.300 -0.014 0.000 0.841 1314 V CB 1.500 33.398 31.823 0.125 0.000 0.991 1314 V HN 0.657 nan 8.190 nan 0.000 0.437 1315 H N 5.603 124.646 119.070 -0.046 0.000 2.499 1315 H HA 0.686 5.247 4.556 0.009 0.000 0.340 1315 H C -1.344 173.918 175.328 -0.110 0.000 1.148 1315 H CA -0.728 55.280 56.048 -0.068 0.000 1.215 1315 H CB 1.940 31.662 29.762 -0.068 0.000 1.529 1315 H HN 0.556 nan 8.280 nan 0.000 0.510 1316 I N 3.994 124.170 120.570 -0.658 0.000 2.498 1316 I HA 0.121 4.297 4.170 0.009 0.000 0.290 1316 I C -0.187 175.687 176.117 -0.406 0.000 1.032 1316 I CA -1.056 60.007 61.300 -0.395 0.000 1.073 1316 I CB 1.895 39.775 38.000 -0.200 0.000 1.251 1316 I HN 0.621 nan 8.210 nan 0.000 0.426 1317 N N 2.856 121.465 118.700 -0.151 0.000 2.405 1317 N HA 0.168 4.913 4.740 0.009 0.000 0.269 1317 N C 0.604 176.136 175.510 0.038 0.000 1.249 1317 N CA -0.326 52.687 53.050 -0.062 0.000 0.974 1317 N CB 0.180 38.644 38.487 -0.039 0.000 1.204 1317 N HN 0.506 nan 8.380 nan 0.000 0.565 1318 H N -2.187 116.925 119.070 0.070 0.000 2.518 1318 H HA -0.071 4.491 4.556 0.009 0.000 0.292 1318 H C 0.341 175.683 175.328 0.024 0.000 1.068 1318 H CA 0.833 56.913 56.048 0.053 0.000 1.275 1318 H CB -0.070 29.744 29.762 0.087 0.000 1.375 1318 H HN 0.532 nan 8.280 nan 0.000 0.563 1319 H N 0.759 119.861 119.070 0.053 0.000 2.567 1319 H HA 0.068 4.629 4.556 0.009 0.000 0.294 1319 H C 0.163 175.470 175.328 -0.035 0.000 1.050 1319 H CA -0.107 55.940 56.048 -0.001 0.000 1.168 1319 H CB 0.240 29.989 29.762 -0.022 0.000 1.422 1319 H HN 0.283 nan 8.280 nan 0.000 0.562 1320 K N 1.243 121.674 120.400 0.052 0.000 3.077 1320 K HA -0.213 4.112 4.320 0.009 0.000 0.264 1320 K C -0.386 176.238 176.600 0.039 0.000 1.008 1320 K CA 0.472 56.781 56.287 0.037 0.000 0.740 1320 K CB -0.887 31.607 32.500 -0.010 0.000 1.273 1320 K HN 0.521 nan 8.250 nan 0.000 0.477 1321 Q N -0.186 119.561 119.800 -0.088 0.000 2.347 1321 Q HA 0.265 4.611 4.340 0.009 0.000 0.271 1321 Q C -0.657 175.005 176.000 -0.564 0.000 1.064 1321 Q CA -0.773 54.831 55.803 -0.331 0.000 0.800 1321 Q CB 2.689 31.307 28.738 -0.200 0.000 1.304 1321 Q HN 0.336 nan 8.270 nan 0.000 0.438 1322 C N 2.992 121.615 119.300 -1.130 0.000 2.648 1322 C HA 0.103 4.568 4.460 0.009 0.000 0.415 1322 C C 0.687 175.463 174.990 -0.357 0.000 1.366 1322 C CA 0.158 58.677 59.018 -0.832 0.000 1.756 1322 C CB -0.638 26.441 27.740 -1.101 0.000 2.549 1322 C HN 0.879 nan 8.230 nan 0.000 0.597 1323 D N 2.824 123.137 120.400 -0.146 0.000 2.535 1323 D HA 0.180 4.826 4.640 0.009 0.000 0.229 1323 D C -0.167 176.137 176.300 0.007 0.000 1.238 1323 D CA 0.142 54.107 54.000 -0.058 0.000 0.824 1323 D CB -0.142 40.636 40.800 -0.037 0.000 1.045 1323 D HN 0.826 nan 8.370 nan 0.000 0.500 1324 E N -0.446 119.787 120.200 0.056 0.000 2.748 1324 E HA 0.255 4.610 4.350 0.009 0.000 0.320 1324 E C -2.109 174.616 176.600 0.209 0.000 0.996 1324 E CA -0.657 55.810 56.400 0.112 0.000 0.835 1324 E CB 0.645 30.378 29.700 0.054 0.000 1.265 1324 E HN -0.053 nan 8.360 nan 0.000 0.420 1325 F N 6.047 126.052 119.950 0.093 0.000 2.564 1325 F HA 0.356 4.890 4.527 0.012 0.000 0.368 1325 F C -1.383 174.520 175.800 0.172 0.000 1.127 1325 F CA -0.594 57.487 58.000 0.135 0.000 1.170 1325 F CB 0.606 39.688 39.000 0.137 0.000 1.397 1325 F HN 0.530 nan 8.300 nan 0.000 0.493 1326 Y N 6.085 126.299 120.300 -0.144 0.000 2.425 1326 Y HA 0.598 5.154 4.550 0.010 0.000 0.331 1326 Y C -0.764 175.078 175.900 -0.097 0.000 1.157 1326 Y CA -0.393 57.675 58.100 -0.054 0.000 1.372 1326 Y CB 0.455 38.906 38.460 -0.014 0.000 1.253 1326 Y HN 0.434 nan 8.280 nan 0.000 0.536 1327 I N 4.228 124.377 120.570 -0.702 0.000 3.095 1327 I HA 0.555 4.731 4.170 0.009 0.000 0.310 1327 I C 0.074 175.793 176.117 -0.664 0.000 1.196 1327 I CA -0.782 60.174 61.300 -0.572 0.000 0.985 1327 I CB 1.704 39.624 38.000 -0.132 0.000 1.250 1327 I HN 0.843 nan 8.210 nan 0.000 0.446 1328 K N 0.000 120.186 120.400 -0.357 0.000 2.780 1328 K HA 0.000 4.326 4.320 0.009 0.000 0.191 1328 K CA 0.000 56.171 56.287 -0.193 0.000 0.838 1328 K CB 0.000 32.436 32.500 -0.107 0.000 1.064 1328 K HN 0.000 nan 8.250 nan 0.000 0.543