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 1wc0_1_A DATA FIRST_RESID 1002 DATA SEQUENCE SHMRPEPRLI TILFSDIVGF TRMSNALQSQ GVAELLNEYL GEMTRAVFEN DATA SEQUENCE QGTVDKFVGD AIMALYGAPE EMSPSEQVRR AIATARQMLV ALEKLNQGWQ DATA SEQUENCE ERGLVGRNEV PPVRFRCGIH QGMAVVGLFG SQERSDFTAI GPSVNIAARL DATA SEQUENCE QEATAPNSIM VSAMVAQYVP DEEIIKREFL ELKGIDEPVM TCVINPNML 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 1002 S HA 0.000 nan 4.470 nan 0.000 0.327 1002 S C 0.000 174.311 174.600 -0.481 0.000 1.055 1002 S CA 0.000 57.999 58.200 -0.335 0.000 1.107 1002 S CB 0.000 62.946 63.200 -0.423 0.000 0.593 1003 H N 0.463 119.523 119.070 -0.017 0.000 3.680 1003 H HA 0.398 4.954 4.556 0.000 0.000 0.260 1003 H C 0.251 175.581 175.328 0.003 0.000 1.183 1003 H CA -0.099 55.943 56.048 -0.010 0.000 1.159 1003 H CB 0.385 30.133 29.762 -0.023 0.000 1.567 1003 H HN 0.421 nan 8.280 nan 0.000 0.648 1004 M N 2.476 122.151 119.600 0.124 0.000 2.356 1004 M HA 0.077 4.557 4.480 0.000 0.000 0.348 1004 M C -0.100 176.226 176.300 0.044 0.000 1.595 1004 M CA 0.258 55.626 55.300 0.113 0.000 1.095 1004 M CB 0.306 33.032 32.600 0.210 0.000 1.963 1004 M HN 0.013 nan 8.290 nan 0.000 0.459 1005 R N 5.575 126.072 120.500 -0.004 0.000 2.539 1005 R HA 0.334 4.674 4.340 0.000 0.000 0.275 1005 R C -2.376 173.844 176.300 -0.134 0.000 1.077 1005 R CA -1.516 54.535 56.100 -0.082 0.000 1.097 1005 R CB -0.060 30.208 30.300 -0.053 0.000 1.018 1005 R HN 0.459 nan 8.270 nan 0.000 0.483 1006 P HA -0.117 nan 4.420 nan 0.000 0.260 1006 P C -1.039 176.204 177.300 -0.095 0.000 1.172 1006 P CA 0.727 63.644 63.100 -0.306 0.000 0.760 1006 P CB 0.380 31.775 31.700 -0.507 0.000 0.773 1007 E N 4.161 124.345 120.200 -0.027 0.000 2.366 1007 E HA 0.506 4.856 4.350 0.000 0.000 0.278 1007 E C -3.032 173.590 176.600 0.038 0.000 0.923 1007 E CA -2.666 53.740 56.400 0.011 0.000 0.761 1007 E CB 1.776 31.483 29.700 0.013 0.000 1.231 1007 E HN 0.121 nan 8.360 nan 0.000 0.443 1008 P HA 0.183 nan 4.420 nan 0.000 0.271 1008 P C -0.984 176.338 177.300 0.036 0.000 1.216 1008 P CA -0.267 62.858 63.100 0.042 0.000 0.776 1008 P CB 0.881 32.602 31.700 0.036 0.000 0.881 1009 R N 1.968 122.490 120.500 0.036 0.000 2.644 1009 R HA 0.379 4.719 4.340 0.000 0.000 0.257 1009 R C -1.493 174.822 176.300 0.024 0.000 1.082 1009 R CA -0.869 55.251 56.100 0.032 0.000 0.927 1009 R CB 0.950 31.274 30.300 0.040 0.000 1.258 1009 R HN 0.325 nan 8.270 nan 0.000 0.459 1010 L N 6.519 127.753 121.223 0.019 0.000 2.369 1010 L HA 0.491 4.831 4.340 0.000 0.000 0.279 1010 L C -0.651 176.221 176.870 0.003 0.000 1.108 1010 L CA 0.344 55.188 54.840 0.006 0.000 0.852 1010 L CB 0.268 42.332 42.059 0.008 0.000 1.169 1010 L HN 0.587 nan 8.230 nan 0.000 0.452 1011 I N 0.458 121.024 120.570 -0.008 0.000 3.174 1011 I HA 0.650 4.820 4.170 0.000 0.000 0.313 1011 I C -0.737 175.369 176.117 -0.018 0.000 1.155 1011 I CA -0.712 60.592 61.300 0.006 0.000 0.977 1011 I CB 2.443 40.461 38.000 0.029 0.000 1.248 1011 I HN 0.309 nan 8.210 nan 0.000 0.453 1012 T N 3.540 118.112 114.554 0.030 0.000 2.792 1012 T HA 0.671 5.021 4.350 0.000 0.000 0.280 1012 T C -0.482 174.283 174.700 0.107 0.000 0.990 1012 T CA -0.154 61.956 62.100 0.017 0.000 0.960 1012 T CB 1.133 69.986 68.868 -0.025 0.000 0.939 1012 T HN 0.325 nan 8.240 nan 0.000 0.439 1013 I N 3.440 124.051 120.570 0.069 0.000 2.377 1013 I HA 0.507 4.677 4.170 0.000 0.000 0.293 1013 I C -0.412 175.747 176.117 0.070 0.000 0.987 1013 I CA -0.632 60.706 61.300 0.063 0.000 1.185 1013 I CB 1.536 39.578 38.000 0.069 0.000 1.341 1013 I HN 0.451 nan 8.210 nan 0.000 0.455 1014 L N 6.401 127.630 121.223 0.010 0.000 2.333 1014 L HA 0.627 4.967 4.340 0.000 0.000 0.280 1014 L C -1.659 175.138 176.870 -0.123 0.000 1.004 1014 L CA -0.329 54.536 54.840 0.043 0.000 0.820 1014 L CB 0.926 43.081 42.059 0.161 0.000 1.247 1014 L HN 0.409 nan 8.230 nan 0.000 0.416 1015 F N 3.286 123.287 119.950 0.085 0.000 2.493 1015 F HA 0.536 5.063 4.527 -0.000 0.000 0.329 1015 F C 0.163 175.975 175.800 0.020 0.000 1.126 1015 F CA -0.361 57.674 58.000 0.059 0.000 0.937 1015 F CB 2.341 41.360 39.000 0.032 0.000 1.146 1015 F HN 0.503 nan 8.300 nan 0.000 0.442 1016 S N 1.926 117.756 115.700 0.216 0.000 2.568 1016 S HA 0.811 5.281 4.470 0.000 0.000 0.293 1016 S C -1.728 172.924 174.600 0.087 0.000 1.089 1016 S CA -0.639 57.590 58.200 0.047 0.000 0.945 1016 S CB 2.587 65.900 63.200 0.190 0.000 1.077 1016 S HN 0.557 nan 8.310 nan 0.000 0.485 1017 D N 0.317 120.681 120.400 -0.059 0.000 2.803 1017 D HA 0.454 5.094 4.640 0.000 0.000 0.218 1017 D C -0.879 175.425 176.300 0.007 0.000 1.245 1017 D CA -0.557 53.466 54.000 0.039 0.000 0.821 1017 D CB 1.643 42.454 40.800 0.018 0.000 1.626 1017 D HN 0.829 nan 8.370 nan 0.000 0.487 1018 I N -0.591 120.011 120.570 0.054 0.000 2.750 1018 I HA 0.827 4.997 4.170 0.000 0.000 0.308 1018 I C -0.966 175.152 176.117 0.002 0.000 1.016 1018 I CA -0.951 60.367 61.300 0.031 0.000 1.098 1018 I CB 2.095 40.031 38.000 -0.106 0.000 1.279 1018 I HN 0.075 nan 8.210 nan 0.000 0.454 1019 V N 3.787 123.717 119.914 0.027 0.000 2.483 1019 V HA 0.743 4.863 4.120 0.000 0.000 0.297 1019 V C 0.587 176.699 176.094 0.030 0.000 1.027 1019 V CA 0.319 62.634 62.300 0.025 0.000 0.855 1019 V CB 0.746 32.582 31.823 0.021 0.000 0.995 1019 V HN 1.223 nan 8.190 nan 0.000 0.424 1020 G N 3.288 112.099 108.800 0.020 0.000 2.370 1020 G HA2 -0.225 3.735 3.960 0.000 0.000 0.174 1020 G HA3 -0.225 3.735 3.960 0.000 0.000 0.174 1020 G C 0.415 175.284 174.900 -0.052 0.000 1.002 1020 G CA 0.255 45.350 45.100 -0.009 0.000 0.730 1020 G HN 0.643 nan 8.290 nan 0.000 0.497 1021 F N 2.407 122.250 119.950 -0.178 0.000 2.128 1021 F HA 0.080 4.607 4.527 -0.000 0.000 0.295 1021 F C 2.522 178.215 175.800 -0.179 0.000 1.100 1021 F CA 2.713 60.570 58.000 -0.238 0.000 1.260 1021 F CB -0.392 38.464 39.000 -0.239 0.000 1.009 1021 F HN 0.082 nan 8.300 nan 0.000 0.476 1022 T N 0.528 114.967 114.554 -0.191 0.000 2.652 1022 T HA -0.237 4.113 4.350 0.000 0.000 0.267 1022 T C 1.982 176.523 174.700 -0.265 0.000 1.039 1022 T CA 1.825 63.774 62.100 -0.252 0.000 1.153 1022 T CB -0.366 68.459 68.868 -0.071 0.000 0.863 1022 T HN 0.080 nan 8.240 nan 0.000 0.428 1023 R N 1.076 121.471 120.500 -0.176 0.000 2.083 1023 R HA 0.042 4.382 4.340 0.000 0.000 0.237 1023 R C 2.367 178.549 176.300 -0.196 0.000 1.137 1023 R CA 1.644 57.656 56.100 -0.148 0.000 0.951 1023 R CB -0.652 29.592 30.300 -0.093 0.000 0.851 1023 R HN 0.487 nan 8.270 nan 0.000 0.434 1024 M N -0.174 119.270 119.600 -0.260 0.000 2.175 1024 M HA -0.113 4.367 4.480 0.000 0.000 0.264 1024 M C 1.480 177.560 176.300 -0.366 0.000 1.063 1024 M CA 2.213 57.334 55.300 -0.299 0.000 1.119 1024 M CB -0.032 32.346 32.600 -0.370 0.000 1.377 1024 M HN 0.298 nan 8.290 nan 0.000 0.415 1025 S N 0.355 115.748 115.700 -0.512 0.000 2.562 1025 S HA -0.063 4.407 4.470 0.000 0.000 0.221 1025 S C 1.521 175.936 174.600 -0.308 0.000 0.975 1025 S CA 0.559 58.457 58.200 -0.503 0.000 0.918 1025 S CB -0.869 61.826 63.200 -0.843 0.000 0.772 1025 S HN 0.718 nan 8.310 nan 0.000 0.531 1026 N N 3.194 121.746 118.700 -0.246 0.000 2.109 1026 N HA -0.028 4.712 4.740 0.000 0.000 0.188 1026 N C 1.413 176.848 175.510 -0.126 0.000 1.034 1026 N CA 1.325 54.278 53.050 -0.161 0.000 0.846 1026 N CB -0.778 37.631 38.487 -0.129 0.000 1.010 1026 N HN 0.448 nan 8.380 nan 0.000 0.425 1027 A N 0.824 123.569 122.820 -0.123 0.000 2.305 1027 A HA 0.342 4.662 4.320 0.000 0.000 0.236 1027 A C 0.298 177.824 177.584 -0.097 0.000 1.392 1027 A CA -0.101 51.881 52.037 -0.093 0.000 1.205 1027 A CB -0.853 18.098 19.000 -0.082 0.000 0.881 1027 A HN 0.460 nan 8.150 nan 0.000 0.558 1028 L N -1.513 119.642 121.223 -0.113 0.000 2.357 1028 L HA 0.566 4.906 4.340 0.000 0.000 0.244 1028 L C -1.216 175.602 176.870 -0.088 0.000 1.115 1028 L CA -0.503 54.273 54.840 -0.107 0.000 0.919 1028 L CB 1.810 43.777 42.059 -0.153 0.000 1.532 1028 L HN 0.419 nan 8.230 nan 0.000 0.416 1029 Q N 0.276 120.034 119.800 -0.071 0.000 2.350 1029 Q HA 0.451 4.791 4.340 0.000 0.000 0.255 1029 Q C 0.038 176.014 176.000 -0.040 0.000 0.951 1029 Q CA -0.125 55.646 55.803 -0.052 0.000 0.751 1029 Q CB 1.479 30.195 28.738 -0.037 0.000 1.296 1029 Q HN 0.642 nan 8.270 nan 0.000 0.453 1030 S N 1.867 117.543 115.700 -0.040 0.000 2.746 1030 S HA -0.427 4.043 4.470 0.000 0.000 0.509 1030 S C 1.342 175.940 174.600 -0.002 0.000 1.019 1030 S CA 2.451 60.639 58.200 -0.021 0.000 3.072 1030 S CB -0.722 62.471 63.200 -0.011 0.000 2.186 1030 S HN 0.856 nan 8.310 nan 0.000 0.508 1031 Q N 1.243 121.045 119.800 0.003 0.000 2.515 1031 Q HA 0.077 4.417 4.340 0.000 0.000 0.214 1031 Q C 1.691 177.701 176.000 0.018 0.000 0.971 1031 Q CA 0.703 56.515 55.803 0.015 0.000 0.952 1031 Q CB -0.352 28.395 28.738 0.015 0.000 0.999 1031 Q HN 0.702 nan 8.270 nan 0.000 0.524 1032 G N -1.362 107.439 108.800 0.002 0.000 2.833 1032 G HA2 0.022 3.982 3.960 0.000 0.000 0.210 1032 G HA3 0.022 3.982 3.960 0.000 0.000 0.210 1032 G C 1.081 175.973 174.900 -0.014 0.000 1.139 1032 G CA -0.031 45.067 45.100 -0.004 0.000 0.771 1032 G HN 0.227 nan 8.290 nan 0.000 0.535 1033 V N 0.840 120.746 119.914 -0.014 0.000 3.174 1033 V HA 0.174 4.294 4.120 0.000 0.000 0.254 1033 V C 2.880 179.072 176.094 0.164 0.000 1.120 1033 V CA 1.349 63.645 62.300 -0.006 0.000 1.114 1033 V CB 0.436 32.209 31.823 -0.083 0.000 0.756 1033 V HN 0.377 nan 8.190 nan 0.000 0.467 1034 A N 0.177 123.058 122.820 0.102 0.000 1.874 1034 A HA -0.125 4.195 4.320 0.000 0.000 0.214 1034 A C 2.119 179.762 177.584 0.099 0.000 1.189 1034 A CA 1.353 53.451 52.037 0.102 0.000 0.615 1034 A CB -0.281 18.757 19.000 0.063 0.000 0.830 1034 A HN 0.545 nan 8.150 nan 0.000 0.443 1035 E N -0.663 119.589 120.200 0.086 0.000 2.152 1035 E HA -0.122 4.228 4.350 0.000 0.000 0.192 1035 E C 1.863 178.544 176.600 0.135 0.000 0.983 1035 E CA 0.843 57.297 56.400 0.090 0.000 0.818 1035 E CB -0.163 29.582 29.700 0.074 0.000 0.758 1035 E HN 0.462 nan 8.360 nan 0.000 0.467 1036 L N 1.046 122.363 121.223 0.156 0.000 1.988 1036 L HA -0.126 4.214 4.340 0.000 0.000 0.207 1036 L C 2.204 179.249 176.870 0.291 0.000 1.071 1036 L CA 1.365 56.331 54.840 0.210 0.000 0.744 1036 L CB -0.700 41.421 42.059 0.103 0.000 0.893 1036 L HN 0.117 nan 8.230 nan 0.000 0.433 1037 L N 0.224 121.625 121.223 0.297 0.000 2.042 1037 L HA -0.225 4.116 4.340 0.000 0.000 0.210 1037 L C 2.252 179.131 176.870 0.015 0.000 1.076 1037 L CA 1.730 56.531 54.840 -0.064 0.000 0.749 1037 L CB -1.071 40.831 42.059 -0.262 0.000 0.893 1037 L HN 0.396 nan 8.230 nan 0.000 0.432 1038 N N -0.168 118.559 118.700 0.045 0.000 2.120 1038 N HA -0.239 4.501 4.740 0.000 0.000 0.188 1038 N C 1.777 177.313 175.510 0.045 0.000 1.024 1038 N CA 1.523 54.578 53.050 0.009 0.000 0.852 1038 N CB -0.237 38.269 38.487 0.031 0.000 1.003 1038 N HN 0.603 nan 8.380 nan 0.000 0.424 1039 E N -0.027 120.256 120.200 0.138 0.000 2.058 1039 E HA -0.254 4.096 4.350 0.000 0.000 0.194 1039 E C 1.997 178.711 176.600 0.191 0.000 0.997 1039 E CA 1.020 57.526 56.400 0.177 0.000 0.801 1039 E CB -0.258 29.619 29.700 0.295 0.000 0.746 1039 E HN 0.443 nan 8.360 nan 0.000 0.450 1040 Y N 1.246 121.643 120.300 0.162 0.000 2.133 1040 Y HA -0.160 4.390 4.550 -0.000 0.000 0.287 1040 Y C 1.968 177.865 175.900 -0.006 0.000 1.134 1040 Y CA 1.749 59.933 58.100 0.139 0.000 1.133 1040 Y CB -0.470 38.089 38.460 0.166 0.000 0.987 1040 Y HN 0.031 nan 8.280 nan 0.000 0.502 1041 L N 0.057 121.051 121.223 -0.382 0.000 2.079 1041 L HA -0.181 4.159 4.340 0.000 0.000 0.210 1041 L C 2.734 179.417 176.870 -0.312 0.000 1.081 1041 L CA 1.331 55.828 54.840 -0.571 0.000 0.752 1041 L CB -1.287 40.417 42.059 -0.591 0.000 0.896 1041 L HN 0.475 nan 8.230 nan 0.000 0.433 1042 G N -0.625 108.080 108.800 -0.159 0.000 2.418 1042 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 1042 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 1042 G C 1.491 176.345 174.900 -0.077 0.000 1.158 1042 G CA 0.384 45.438 45.100 -0.077 0.000 0.771 1042 G HN 0.256 nan 8.290 nan 0.000 0.545 1043 E N 0.140 120.280 120.200 -0.100 0.000 2.047 1043 E HA -0.071 4.279 4.350 0.000 0.000 0.191 1043 E C 2.747 179.287 176.600 -0.101 0.000 0.987 1043 E CA 0.720 57.069 56.400 -0.085 0.000 0.799 1043 E CB -0.301 29.353 29.700 -0.077 0.000 0.752 1043 E HN 0.291 nan 8.360 nan 0.000 0.449 1044 M N 0.511 119.990 119.600 -0.202 0.000 2.086 1044 M HA -0.122 4.358 4.480 0.000 0.000 0.261 1044 M C 2.526 178.816 176.300 -0.015 0.000 1.067 1044 M CA 2.010 57.224 55.300 -0.143 0.000 1.116 1044 M CB -1.903 30.516 32.600 -0.302 0.000 1.348 1044 M HN 0.171 nan 8.290 nan 0.000 0.407 1045 T N -1.515 113.041 114.554 0.004 0.000 2.788 1045 T HA -0.114 4.236 4.350 0.000 0.000 0.268 1045 T C 2.000 176.759 174.700 0.099 0.000 1.044 1045 T CA 1.019 63.173 62.100 0.090 0.000 1.139 1045 T CB -0.392 68.551 68.868 0.124 0.000 0.867 1045 T HN 0.358 nan 8.240 nan 0.000 0.454 1046 R N 1.194 121.733 120.500 0.064 0.000 2.096 1046 R HA 0.132 4.472 4.340 0.000 0.000 0.235 1046 R C 2.955 179.337 176.300 0.135 0.000 1.127 1046 R CA 1.232 57.401 56.100 0.114 0.000 0.968 1046 R CB -0.666 29.668 30.300 0.057 0.000 0.861 1046 R HN 0.555 nan 8.270 nan 0.000 0.440 1047 A N 0.535 123.401 122.820 0.076 0.000 1.969 1047 A HA -0.086 4.234 4.320 0.000 0.000 0.218 1047 A C 2.277 179.922 177.584 0.101 0.000 1.169 1047 A CA 1.166 53.243 52.037 0.067 0.000 0.635 1047 A CB -0.234 18.787 19.000 0.036 0.000 0.810 1047 A HN 0.107 nan 8.150 nan 0.000 0.445 1048 V N -1.503 118.485 119.914 0.123 0.000 2.407 1048 V HA -0.146 3.974 4.120 0.000 0.000 0.245 1048 V C 2.214 178.366 176.094 0.098 0.000 1.041 1048 V CA 1.766 64.141 62.300 0.125 0.000 1.040 1048 V CB -0.867 31.011 31.823 0.091 0.000 0.671 1048 V HN 0.640 nan 8.190 nan 0.000 0.455 1049 F N 1.524 121.468 119.950 -0.009 0.000 2.134 1049 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 1049 F C 2.331 178.126 175.800 -0.009 0.000 1.097 1049 F CA 1.966 59.952 58.000 -0.024 0.000 1.264 1049 F CB -0.235 38.751 39.000 -0.023 0.000 1.001 1049 F HN 0.190 nan 8.300 nan 0.000 0.479 1050 E N -0.268 119.897 120.200 -0.059 0.000 2.204 1050 E HA -0.185 4.165 4.350 0.000 0.000 0.195 1050 E C 0.887 177.398 176.600 -0.149 0.000 0.990 1050 E CA 0.928 57.242 56.400 -0.143 0.000 0.821 1050 E CB -0.209 29.496 29.700 0.009 0.000 0.750 1050 E HN 0.446 nan 8.360 nan 0.000 0.477 1051 N N 0.663 119.322 118.700 -0.069 0.000 2.279 1051 N HA 0.024 4.764 4.740 0.000 0.000 0.226 1051 N C -0.504 175.001 175.510 -0.008 0.000 1.126 1051 N CA 0.135 53.183 53.050 -0.003 0.000 0.846 1051 N CB 0.809 39.356 38.487 0.099 0.000 1.050 1051 N HN 0.137 nan 8.380 nan 0.000 0.502 1052 Q N -0.912 118.792 119.800 -0.160 0.000 2.450 1052 Q HA -0.156 4.184 4.340 0.000 0.000 0.255 1052 Q C 0.551 176.455 176.000 -0.160 0.000 1.003 1052 Q CA 0.757 56.447 55.803 -0.188 0.000 1.097 1052 Q CB -1.704 26.950 28.738 -0.139 0.000 1.544 1052 Q HN 0.421 nan 8.270 nan 0.000 0.531 1053 G N -0.188 108.500 108.800 -0.187 0.000 2.562 1053 G HA2 0.432 4.392 3.960 0.000 0.000 0.275 1053 G HA3 0.432 4.392 3.960 0.000 0.000 0.275 1053 G C -0.278 174.388 174.900 -0.389 0.000 1.196 1053 G CA -0.113 44.629 45.100 -0.598 0.000 0.908 1053 G HN 0.034 nan 8.290 nan 0.000 0.524 1054 T N 0.337 114.614 114.554 -0.461 0.000 2.771 1054 T HA 0.344 4.694 4.350 0.000 0.000 0.281 1054 T C 0.071 174.658 174.700 -0.188 0.000 0.982 1054 T CA -0.261 61.702 62.100 -0.229 0.000 0.978 1054 T CB 1.553 70.328 68.868 -0.155 0.000 0.930 1054 T HN 0.259 nan 8.240 nan 0.000 0.447 1055 V N 4.674 124.514 119.914 -0.123 0.000 2.387 1055 V HA 0.062 4.182 4.120 0.000 0.000 0.260 1055 V C 1.529 177.536 176.094 -0.144 0.000 1.054 1055 V CA -0.152 62.072 62.300 -0.127 0.000 0.967 1055 V CB 0.661 32.405 31.823 -0.131 0.000 1.036 1055 V HN 0.934 nan 8.190 nan 0.000 0.481 1056 D N 4.873 125.201 120.400 -0.119 0.000 2.077 1056 D HA -0.066 4.574 4.640 0.000 0.000 0.196 1056 D C 0.768 176.987 176.300 -0.135 0.000 0.986 1056 D CA 1.494 55.452 54.000 -0.070 0.000 0.829 1056 D CB 0.570 41.321 40.800 -0.082 0.000 0.983 1056 D HN 0.753 nan 8.370 nan 0.000 0.453 1057 K N -2.299 117.987 120.400 -0.191 0.000 2.672 1057 K HA 0.330 4.650 4.320 0.000 0.000 0.295 1057 K C -1.471 175.032 176.600 -0.160 0.000 1.042 1057 K CA -0.848 55.289 56.287 -0.251 0.000 0.869 1057 K CB 0.311 32.766 32.500 -0.076 0.000 1.541 1057 K HN -0.087 nan 8.250 nan 0.000 0.396 1058 F N 0.673 120.644 119.950 0.035 0.000 2.480 1058 F HA 0.536 5.063 4.527 -0.000 0.000 0.329 1058 F C -0.358 175.478 175.800 0.060 0.000 1.091 1058 F CA -1.375 56.652 58.000 0.045 0.000 0.972 1058 F CB 2.474 41.490 39.000 0.026 0.000 1.150 1058 F HN 0.071 nan 8.300 nan 0.000 0.467 1059 V N 3.347 123.429 119.914 0.279 0.000 2.315 1059 V HA 0.487 4.607 4.120 0.000 0.000 0.265 1059 V C 0.470 176.648 176.094 0.139 0.000 1.019 1059 V CA 0.040 62.448 62.300 0.180 0.000 0.824 1059 V CB 0.089 32.013 31.823 0.168 0.000 1.072 1059 V HN 1.164 nan 8.190 nan 0.000 0.448 1060 G N 4.801 113.671 108.800 0.117 0.000 2.559 1060 G HA2 -0.308 3.652 3.960 0.000 0.000 0.282 1060 G HA3 -0.308 3.652 3.960 0.000 0.000 0.282 1060 G C 0.381 175.285 174.900 0.006 0.000 1.177 1060 G CA 0.608 45.744 45.100 0.060 0.000 0.960 1060 G HN 0.850 nan 8.290 nan 0.000 0.540 1061 D N 1.555 121.946 120.400 -0.015 0.000 2.342 1061 D HA 0.614 5.254 4.640 0.000 0.000 0.221 1061 D C 0.953 177.339 176.300 0.143 0.000 1.101 1061 D CA 1.017 54.993 54.000 -0.040 0.000 0.837 1061 D CB -0.013 40.640 40.800 -0.245 0.000 0.938 1061 D HN 1.032 nan 8.370 nan 0.000 0.508 1062 A N 0.669 123.579 122.820 0.150 0.000 2.304 1062 A HA 0.602 4.922 4.320 0.000 0.000 0.301 1062 A C -0.360 177.390 177.584 0.276 0.000 1.132 1062 A CA -0.587 51.576 52.037 0.209 0.000 0.819 1062 A CB 0.617 19.728 19.000 0.186 0.000 1.094 1062 A HN 0.187 nan 8.150 nan 0.000 0.492 1063 I N 1.672 122.414 120.570 0.287 0.000 2.509 1063 I HA 0.423 4.593 4.170 0.000 0.000 0.293 1063 I C -0.270 175.942 176.117 0.159 0.000 1.020 1063 I CA -0.300 61.171 61.300 0.285 0.000 1.088 1063 I CB 1.509 39.659 38.000 0.249 0.000 1.267 1063 I HN 0.816 nan 8.210 nan 0.000 0.430 1064 M N 5.371 124.991 119.600 0.034 0.000 2.190 1064 M HA 0.756 5.236 4.480 0.000 0.000 0.312 1064 M C -1.288 174.890 176.300 -0.202 0.000 0.990 1064 M CA -0.358 54.770 55.300 -0.287 0.000 0.927 1064 M CB 1.801 34.199 32.600 -0.337 0.000 1.571 1064 M HN 0.769 nan 8.290 nan 0.000 0.427 1065 A N 5.645 128.346 122.820 -0.199 0.000 2.401 1065 A HA 0.898 5.218 4.320 0.000 0.000 0.310 1065 A C -1.702 175.809 177.584 -0.123 0.000 1.075 1065 A CA -0.754 51.210 52.037 -0.122 0.000 0.746 1065 A CB 1.500 20.503 19.000 0.006 0.000 1.277 1065 A HN 0.889 nan 8.150 nan 0.000 0.425 1066 L N 0.835 121.918 121.223 -0.233 0.000 2.354 1066 L HA 0.593 4.933 4.340 0.000 0.000 0.269 1066 L C -1.605 175.022 176.870 -0.406 0.000 1.005 1066 L CA -0.640 54.113 54.840 -0.145 0.000 0.819 1066 L CB 1.936 43.970 42.059 -0.041 0.000 1.311 1066 L HN 0.734 nan 8.230 nan 0.000 0.423 1067 Y N 0.299 120.585 120.300 -0.022 0.000 2.327 1067 Y HA 0.563 5.113 4.550 0.000 0.000 0.325 1067 Y C 0.731 176.615 175.900 -0.026 0.000 0.999 1067 Y CA -0.534 57.548 58.100 -0.030 0.000 1.195 1067 Y CB 2.000 40.430 38.460 -0.051 0.000 1.132 1067 Y HN 0.754 nan 8.280 nan 0.000 0.455 1068 G N 1.267 110.106 108.800 0.065 0.000 2.183 1068 G HA2 0.272 4.232 3.960 0.000 0.000 0.168 1068 G HA3 0.272 4.232 3.960 0.000 0.000 0.168 1068 G C -0.367 174.566 174.900 0.054 0.000 1.008 1068 G CA -0.211 44.918 45.100 0.048 0.000 0.677 1068 G HN 1.257 nan 8.290 nan 0.000 0.498 1069 A N -0.420 122.438 122.820 0.063 0.000 2.582 1069 A HA 0.841 5.161 4.320 0.000 0.000 0.297 1069 A C -1.840 175.815 177.584 0.118 0.000 1.059 1069 A CA -0.084 52.038 52.037 0.142 0.000 0.705 1069 A CB 1.143 20.291 19.000 0.247 0.000 1.279 1069 A HN 0.092 nan 8.150 nan 0.000 0.404 1070 P HA -0.065 nan 4.420 nan 0.000 0.225 1070 P C 0.378 177.669 177.300 -0.014 0.000 1.156 1070 P CA 0.783 63.871 63.100 -0.019 0.000 0.787 1070 P CB 0.314 31.798 31.700 -0.359 0.000 0.802 1071 E N 1.013 121.186 120.200 -0.045 0.000 2.289 1071 E HA 0.080 4.430 4.350 0.000 0.000 0.278 1071 E C -0.191 176.404 176.600 -0.009 0.000 1.032 1071 E CA -0.546 55.834 56.400 -0.032 0.000 0.854 1071 E CB 0.567 30.236 29.700 -0.051 0.000 1.046 1071 E HN -0.106 nan 8.360 nan 0.000 0.409 1072 E N 3.739 123.937 120.200 -0.002 0.000 2.437 1072 E HA 0.085 4.435 4.350 0.000 0.000 0.263 1072 E C -0.802 175.797 176.600 -0.002 0.000 1.030 1072 E CA 0.626 57.029 56.400 0.004 0.000 0.934 1072 E CB 0.544 30.247 29.700 0.003 0.000 0.943 1072 E HN 0.508 nan 8.360 nan 0.000 0.444 1073 M N 2.704 122.305 119.600 0.001 0.000 2.365 1073 M HA 0.216 4.696 4.480 0.000 0.000 0.288 1073 M C -1.001 175.290 176.300 -0.016 0.000 1.152 1073 M CA -0.514 54.783 55.300 -0.005 0.000 0.948 1073 M CB 1.536 34.141 32.600 0.009 0.000 1.729 1073 M HN 0.654 nan 8.290 nan 0.000 0.487 1074 S N 3.688 119.371 115.700 -0.028 0.000 2.566 1074 S HA 0.268 4.738 4.470 0.000 0.000 0.280 1074 S C -2.323 172.222 174.600 -0.091 0.000 1.343 1074 S CA -0.587 57.589 58.200 -0.039 0.000 1.036 1074 S CB 0.287 63.467 63.200 -0.033 0.000 0.866 1074 S HN 0.611 nan 8.310 nan 0.000 0.526 1075 P HA -0.077 nan 4.420 nan 0.000 0.220 1075 P C 1.691 178.632 177.300 -0.600 0.000 1.148 1075 P CA 1.435 64.407 63.100 -0.214 0.000 0.803 1075 P CB -0.117 31.557 31.700 -0.044 0.000 0.782 1076 S N -1.075 114.304 115.700 -0.534 0.000 2.377 1076 S HA -0.073 4.397 4.470 0.000 0.000 0.223 1076 S C 1.912 176.288 174.600 -0.374 0.000 1.030 1076 S CA 0.728 58.506 58.200 -0.703 0.000 0.970 1076 S CB -1.033 62.094 63.200 -0.123 0.000 0.830 1076 S HN -0.002 nan 8.310 nan 0.000 0.473 1077 E N 1.723 121.801 120.200 -0.204 0.000 2.110 1077 E HA -0.131 4.219 4.350 0.000 0.000 0.193 1077 E C 2.306 178.826 176.600 -0.133 0.000 0.988 1077 E CA 1.110 57.436 56.400 -0.123 0.000 0.804 1077 E CB -0.457 29.204 29.700 -0.065 0.000 0.745 1077 E HN 0.700 nan 8.360 nan 0.000 0.458 1078 Q N 0.135 119.844 119.800 -0.151 0.000 2.077 1078 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 1078 Q C 2.348 178.194 176.000 -0.257 0.000 0.989 1078 Q CA 1.656 57.392 55.803 -0.112 0.000 0.853 1078 Q CB -0.063 28.620 28.738 -0.092 0.000 0.907 1078 Q HN 0.118 nan 8.270 nan 0.000 0.418 1079 V N 0.508 120.233 119.914 -0.315 0.000 2.307 1079 V HA -0.254 3.866 4.120 0.000 0.000 0.245 1079 V C 2.306 178.267 176.094 -0.223 0.000 1.045 1079 V CA 1.905 64.037 62.300 -0.280 0.000 1.024 1079 V CB -0.608 31.046 31.823 -0.282 0.000 0.651 1079 V HN 0.328 nan 8.190 nan 0.000 0.449 1080 R N 0.201 120.591 120.500 -0.183 0.000 2.083 1080 R HA -0.200 4.140 4.340 0.000 0.000 0.237 1080 R C 2.522 178.745 176.300 -0.128 0.000 1.137 1080 R CA 1.957 57.988 56.100 -0.114 0.000 0.951 1080 R CB -0.196 30.057 30.300 -0.079 0.000 0.851 1080 R HN 0.416 nan 8.270 nan 0.000 0.434 1081 R N -0.445 119.966 120.500 -0.148 0.000 2.115 1081 R HA -0.019 4.321 4.340 0.000 0.000 0.226 1081 R C 2.289 178.402 176.300 -0.311 0.000 1.100 1081 R CA 1.130 57.161 56.100 -0.114 0.000 0.980 1081 R CB -0.172 30.157 30.300 0.048 0.000 0.875 1081 R HN 0.283 nan 8.270 nan 0.000 0.445 1082 A N 1.271 123.672 122.820 -0.699 0.000 1.897 1082 A HA -0.094 4.226 4.320 0.000 0.000 0.215 1082 A C 2.030 179.418 177.584 -0.325 0.000 1.181 1082 A CA 0.928 52.414 52.037 -0.918 0.000 0.620 1082 A CB -0.240 18.196 19.000 -0.939 0.000 0.821 1082 A HN 0.057 nan 8.150 nan 0.000 0.443 1083 I N 0.175 120.617 120.570 -0.213 0.000 2.179 1083 I HA -0.245 3.925 4.170 0.000 0.000 0.242 1083 I C 2.957 179.044 176.117 -0.050 0.000 1.088 1083 I CA 1.546 62.793 61.300 -0.089 0.000 1.357 1083 I CB -1.578 36.386 38.000 -0.060 0.000 1.051 1083 I HN 0.365 nan 8.210 nan 0.000 0.409 1084 A N 0.279 123.062 122.820 -0.061 0.000 1.940 1084 A HA -0.200 4.120 4.320 0.000 0.000 0.219 1084 A C 2.430 180.011 177.584 -0.005 0.000 1.176 1084 A CA 2.389 54.409 52.037 -0.028 0.000 0.631 1084 A CB -1.028 17.955 19.000 -0.027 0.000 0.814 1084 A HN 0.420 nan 8.150 nan 0.000 0.446 1085 T N 0.169 114.725 114.554 0.003 0.000 2.708 1085 T HA -0.006 4.344 4.350 0.000 0.000 0.266 1085 T C 2.268 177.012 174.700 0.072 0.000 1.037 1085 T CA 1.623 63.762 62.100 0.065 0.000 1.146 1085 T CB -0.477 68.487 68.868 0.159 0.000 0.865 1085 T HN 0.604 nan 8.240 nan 0.000 0.435 1086 A N 1.630 124.498 122.820 0.079 0.000 1.908 1086 A HA -0.136 4.184 4.320 0.000 0.000 0.218 1086 A C 2.371 180.012 177.584 0.095 0.000 1.181 1086 A CA 1.551 53.684 52.037 0.159 0.000 0.627 1086 A CB -0.485 18.609 19.000 0.156 0.000 0.818 1086 A HN 0.407 nan 8.150 nan 0.000 0.445 1087 R N -1.135 119.388 120.500 0.038 0.000 2.075 1087 R HA -0.113 4.227 4.340 0.000 0.000 0.232 1087 R C 2.531 178.802 176.300 -0.050 0.000 1.126 1087 R CA 1.458 57.558 56.100 -0.000 0.000 0.963 1087 R CB -0.270 30.030 30.300 0.001 0.000 0.858 1087 R HN 0.755 nan 8.270 nan 0.000 0.435 1088 Q N 0.449 120.226 119.800 -0.038 0.000 2.119 1088 Q HA -0.134 4.206 4.340 0.000 0.000 0.201 1088 Q C 2.021 177.956 176.000 -0.109 0.000 0.972 1088 Q CA 1.335 57.105 55.803 -0.055 0.000 0.847 1088 Q CB 0.119 28.844 28.738 -0.023 0.000 0.903 1088 Q HN 0.327 nan 8.270 nan 0.000 0.433 1089 M N 0.061 119.582 119.600 -0.132 0.000 2.086 1089 M HA -0.199 4.281 4.480 0.000 0.000 0.261 1089 M C 2.269 178.262 176.300 -0.511 0.000 1.067 1089 M CA 1.296 56.446 55.300 -0.250 0.000 1.116 1089 M CB -0.318 32.182 32.600 -0.167 0.000 1.348 1089 M HN 0.311 nan 8.290 nan 0.000 0.407 1090 L N 0.025 120.856 121.223 -0.654 0.000 2.079 1090 L HA -0.197 4.143 4.340 0.000 0.000 0.210 1090 L C 2.266 178.961 176.870 -0.292 0.000 1.081 1090 L CA 0.961 55.422 54.840 -0.631 0.000 0.752 1090 L CB -0.082 41.780 42.059 -0.329 0.000 0.896 1090 L HN 0.075 nan 8.230 nan 0.000 0.433 1091 V N -0.241 119.555 119.914 -0.196 0.000 2.358 1091 V HA -0.258 3.862 4.120 0.000 0.000 0.246 1091 V C 2.707 178.719 176.094 -0.136 0.000 1.047 1091 V CA 1.641 63.865 62.300 -0.127 0.000 1.035 1091 V CB -0.760 31.010 31.823 -0.089 0.000 0.658 1091 V HN 0.576 nan 8.190 nan 0.000 0.452 1092 A N -0.316 122.413 122.820 -0.151 0.000 1.933 1092 A HA -0.184 4.136 4.320 0.000 0.000 0.218 1092 A C 2.146 179.635 177.584 -0.158 0.000 1.175 1092 A CA 1.951 53.905 52.037 -0.138 0.000 0.628 1092 A CB -0.538 18.393 19.000 -0.115 0.000 0.814 1092 A HN 0.450 nan 8.150 nan 0.000 0.444 1093 L N 0.238 121.360 121.223 -0.168 0.000 2.017 1093 L HA -0.169 4.171 4.340 0.000 0.000 0.208 1093 L C 2.209 178.992 176.870 -0.144 0.000 1.073 1093 L CA 2.454 57.227 54.840 -0.113 0.000 0.745 1093 L CB -0.616 41.391 42.059 -0.087 0.000 0.894 1093 L HN 0.529 nan 8.230 nan 0.000 0.432 1094 E N -0.578 119.547 120.200 -0.125 0.000 2.110 1094 E HA -0.288 4.062 4.350 0.000 0.000 0.193 1094 E C 2.128 178.643 176.600 -0.141 0.000 0.988 1094 E CA 1.370 57.712 56.400 -0.098 0.000 0.804 1094 E CB -0.207 29.451 29.700 -0.071 0.000 0.745 1094 E HN 0.473 nan 8.360 nan 0.000 0.458 1095 K N 1.116 121.418 120.400 -0.165 0.000 2.097 1095 K HA -0.143 4.177 4.320 0.000 0.000 0.206 1095 K C 2.125 178.542 176.600 -0.305 0.000 1.049 1095 K CA 0.844 57.022 56.287 -0.182 0.000 0.933 1095 K CB -0.007 32.402 32.500 -0.153 0.000 0.717 1095 K HN 0.080 nan 8.250 nan 0.000 0.442 1096 L N 1.094 122.046 121.223 -0.451 0.000 2.017 1096 L HA -0.202 4.138 4.340 0.000 0.000 0.208 1096 L C 2.264 178.458 176.870 -1.126 0.000 1.073 1096 L CA 1.078 55.346 54.840 -0.953 0.000 0.745 1096 L CB -0.595 40.755 42.059 -1.182 0.000 0.894 1096 L HN 0.271 nan 8.230 nan 0.000 0.432 1097 N N -0.212 118.148 118.700 -0.566 0.000 2.149 1097 N HA -0.240 4.500 4.740 0.000 0.000 0.188 1097 N C 1.897 177.365 175.510 -0.069 0.000 1.019 1097 N CA 1.195 54.182 53.050 -0.105 0.000 0.857 1097 N CB -0.148 38.369 38.487 0.051 0.000 0.997 1097 N HN 0.283 nan 8.380 nan 0.000 0.426 1098 Q N 0.661 120.379 119.800 -0.137 0.000 2.124 1098 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 1098 Q C 1.901 177.856 176.000 -0.075 0.000 0.977 1098 Q CA 1.804 57.561 55.803 -0.077 0.000 0.850 1098 Q CB -0.816 27.871 28.738 -0.084 0.000 0.901 1098 Q HN 0.370 nan 8.270 nan 0.000 0.429 1099 G N -0.866 107.827 108.800 -0.178 0.000 2.394 1099 G HA2 -0.204 3.756 3.960 0.000 0.000 0.214 1099 G HA3 -0.204 3.756 3.960 0.000 0.000 0.214 1099 G C 0.877 175.796 174.900 0.032 0.000 1.176 1099 G CA 0.617 45.642 45.100 -0.125 0.000 0.786 1099 G HN 0.366 nan 8.290 nan 0.000 0.533 1100 W N 1.000 122.314 121.300 0.023 0.000 2.374 1100 W HA -0.033 4.628 4.660 0.001 0.000 0.288 1100 W C 2.622 179.148 176.519 0.011 0.000 1.218 1100 W CA 1.049 58.406 57.345 0.020 0.000 1.245 1100 W CB -0.989 28.486 29.460 0.026 0.000 1.126 1100 W HN 0.390 nan 8.180 nan 0.000 0.545 1101 Q N 1.288 121.217 119.800 0.215 0.000 2.124 1101 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 1101 Q C 1.365 177.418 176.000 0.089 0.000 0.977 1101 Q CA 1.951 57.829 55.803 0.125 0.000 0.850 1101 Q CB -0.593 28.193 28.738 0.081 0.000 0.901 1101 Q HN 0.309 nan 8.270 nan 0.000 0.429 1102 E N -0.600 119.647 120.200 0.078 0.000 2.463 1102 E HA 0.052 4.402 4.350 0.000 0.000 0.191 1102 E C 0.653 177.293 176.600 0.067 0.000 1.083 1102 E CA -0.007 56.426 56.400 0.055 0.000 0.872 1102 E CB 0.242 29.962 29.700 0.033 0.000 0.966 1102 E HN 0.267 nan 8.360 nan 0.000 0.491 1103 R N -1.189 119.368 120.500 0.096 0.000 2.541 1103 R HA 0.147 4.487 4.340 0.000 0.000 0.332 1103 R C 0.790 177.130 176.300 0.067 0.000 0.951 1103 R CA 0.342 56.495 56.100 0.089 0.000 1.136 1103 R CB 1.289 31.669 30.300 0.133 0.000 1.449 1103 R HN 0.165 nan 8.270 nan 0.000 0.531 1104 G N 1.443 110.281 108.800 0.065 0.000 2.168 1104 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 1104 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 1104 G C 0.623 175.539 174.900 0.027 0.000 0.997 1104 G CA 0.275 45.399 45.100 0.040 0.000 0.708 1104 G HN 0.278 nan 8.290 nan 0.000 0.520 1105 L N -0.699 120.554 121.223 0.050 0.000 2.341 1105 L HA 0.283 4.623 4.340 0.000 0.000 0.214 1105 L C 1.287 178.146 176.870 -0.018 0.000 1.115 1105 L CA 1.232 56.064 54.840 -0.014 0.000 0.820 1105 L CB 0.125 42.158 42.059 -0.044 0.000 0.944 1105 L HN 0.477 nan 8.230 nan 0.000 0.452 1106 V N -4.753 115.199 119.914 0.064 0.000 2.888 1106 V HA 0.842 4.962 4.120 0.000 0.000 0.309 1106 V C 0.273 176.404 176.094 0.062 0.000 1.114 1106 V CA -0.344 61.995 62.300 0.065 0.000 0.940 1106 V CB 1.161 33.074 31.823 0.149 0.000 1.021 1106 V HN 0.194 nan 8.190 nan 0.000 0.426 1107 G N 1.728 110.551 108.800 0.039 0.000 2.204 1107 G HA2 -0.184 3.776 3.960 0.000 0.000 0.244 1107 G HA3 -0.184 3.776 3.960 0.000 0.000 0.244 1107 G C -0.052 174.860 174.900 0.021 0.000 1.062 1107 G CA 0.559 45.678 45.100 0.033 0.000 0.798 1107 G HN 1.348 nan 8.290 nan 0.000 0.496 1108 R N -0.512 119.993 120.500 0.009 0.000 2.633 1108 R HA 0.424 4.764 4.340 0.000 0.000 0.255 1108 R C 0.685 176.979 176.300 -0.010 0.000 1.106 1108 R CA -0.199 55.902 56.100 0.002 0.000 0.959 1108 R CB 0.326 30.629 30.300 0.005 0.000 1.259 1108 R HN 0.145 nan 8.270 nan 0.000 0.453 1109 N N 2.170 120.863 118.700 -0.012 0.000 2.713 1109 N HA -0.186 4.554 4.740 0.000 0.000 0.251 1109 N C -1.177 174.320 175.510 -0.021 0.000 1.117 1109 N CA 1.713 54.752 53.050 -0.020 0.000 0.770 1109 N CB -0.420 38.050 38.487 -0.029 0.000 1.137 1109 N HN 0.834 nan 8.380 nan 0.000 0.566 1110 E N 0.133 120.325 120.200 -0.012 0.000 0.804 1110 E HA -0.194 4.156 4.350 0.000 0.000 0.289 1110 E C 0.110 176.703 176.600 -0.012 0.000 0.679 1110 E CA 0.674 57.070 56.400 -0.008 0.000 1.015 1110 E CB -0.357 29.342 29.700 -0.001 0.000 0.772 1110 E HN 0.265 nan 8.360 nan 0.000 0.308 1111 V N 4.654 124.558 119.914 -0.018 0.000 2.333 1111 V HA 0.318 4.438 4.120 0.000 0.000 0.274 1111 V C -1.795 174.297 176.094 -0.003 0.000 1.028 1111 V CA -2.252 60.032 62.300 -0.026 0.000 0.851 1111 V CB 1.108 32.898 31.823 -0.056 0.000 1.000 1111 V HN 0.314 nan 8.190 nan 0.000 0.456 1112 P HA 0.203 nan 4.420 nan 0.000 0.269 1112 P C -2.603 174.726 177.300 0.048 0.000 1.217 1112 P CA -0.874 62.242 63.100 0.026 0.000 0.783 1112 P CB -0.260 31.454 31.700 0.024 0.000 0.898 1113 P HA -0.034 nan 4.420 nan 0.000 0.269 1113 P C -0.157 177.219 177.300 0.127 0.000 1.217 1113 P CA 0.104 63.275 63.100 0.119 0.000 0.783 1113 P CB 0.272 32.037 31.700 0.108 0.000 0.898 1114 V N 3.236 123.269 119.914 0.197 0.000 2.572 1114 V HA 0.073 4.193 4.120 0.000 0.000 0.291 1114 V C 1.343 177.541 176.094 0.172 0.000 1.039 1114 V CA 0.205 62.615 62.300 0.183 0.000 1.055 1114 V CB -0.400 31.597 31.823 0.290 0.000 0.969 1114 V HN 0.482 nan 8.190 nan 0.000 0.482 1115 R N 3.345 123.928 120.500 0.139 0.000 2.540 1115 R HA 0.575 4.915 4.340 0.000 0.000 0.287 1115 R C -1.016 175.415 176.300 0.218 0.000 0.980 1115 R CA -0.521 55.672 56.100 0.154 0.000 0.966 1115 R CB 1.714 32.072 30.300 0.097 0.000 1.106 1115 R HN 0.621 nan 8.270 nan 0.000 0.480 1116 F N 1.576 121.569 119.950 0.071 0.000 2.520 1116 F HA 0.500 5.027 4.527 0.000 0.000 0.322 1116 F C -0.657 175.189 175.800 0.077 0.000 1.103 1116 F CA -0.718 57.335 58.000 0.088 0.000 0.926 1116 F CB 1.433 40.496 39.000 0.105 0.000 1.154 1116 F HN 0.265 nan 8.300 nan 0.000 0.453 1117 R N 4.814 124.879 120.500 -0.725 0.000 2.574 1117 R HA 0.609 4.949 4.340 0.000 0.000 0.288 1117 R C -1.911 173.939 176.300 -0.750 0.000 1.004 1117 R CA -0.785 54.992 56.100 -0.538 0.000 0.895 1117 R CB 1.829 31.994 30.300 -0.225 0.000 1.191 1117 R HN 0.801 nan 8.270 nan 0.000 0.444 1118 C N 1.753 120.785 119.300 -0.446 0.000 2.609 1118 C HA 0.848 5.308 4.460 0.000 0.000 0.313 1118 C C -0.187 174.786 174.990 -0.028 0.000 1.175 1118 C CA -0.272 58.618 59.018 -0.213 0.000 1.434 1118 C CB 1.179 28.887 27.740 -0.053 0.000 2.005 1118 C HN 0.980 nan 8.230 nan 0.000 0.471 1119 G N 5.352 114.184 108.800 0.053 0.000 2.590 1119 G HA2 0.754 4.714 3.960 0.000 0.000 0.310 1119 G HA3 0.754 4.714 3.960 0.000 0.000 0.310 1119 G C -1.361 173.624 174.900 0.141 0.000 1.347 1119 G CA -0.390 44.761 45.100 0.086 0.000 0.963 1119 G HN 0.846 nan 8.290 nan 0.000 0.494 1120 I N 1.215 121.854 120.570 0.115 0.000 2.545 1120 I HA 0.468 4.638 4.170 0.000 0.000 0.292 1120 I C -0.845 175.376 176.117 0.174 0.000 1.040 1120 I CA -0.960 60.411 61.300 0.119 0.000 1.068 1120 I CB 2.746 40.773 38.000 0.044 0.000 1.251 1120 I HN 0.623 nan 8.210 nan 0.000 0.424 1121 H N 4.445 123.549 119.070 0.056 0.000 2.996 1121 H HA 0.420 4.976 4.556 -0.000 0.000 0.368 1121 H C -1.690 173.666 175.328 0.046 0.000 1.185 1121 H CA -0.533 55.544 56.048 0.049 0.000 1.160 1121 H CB 2.096 31.894 29.762 0.060 0.000 1.820 1121 H HN 0.596 nan 8.280 nan 0.000 0.547 1122 Q N 3.443 122.858 119.800 -0.643 0.000 2.340 1122 Q HA 0.651 4.991 4.340 0.000 0.000 0.268 1122 Q C -1.132 174.473 176.000 -0.659 0.000 1.031 1122 Q CA -0.450 55.073 55.803 -0.467 0.000 0.804 1122 Q CB 1.691 30.322 28.738 -0.178 0.000 1.286 1122 Q HN 1.004 nan 8.270 nan 0.000 0.448 1123 G N 2.212 110.797 108.800 -0.358 0.000 2.430 1123 G HA2 0.280 4.240 3.960 0.000 0.000 0.300 1123 G HA3 0.280 4.240 3.960 0.000 0.000 0.300 1123 G C -1.298 173.572 174.900 -0.051 0.000 1.330 1123 G CA -0.905 44.093 45.100 -0.169 0.000 0.813 1123 G HN 0.457 nan 8.290 nan 0.000 0.487 1124 M N 0.536 120.139 119.600 0.006 0.000 2.243 1124 M HA 0.650 5.130 4.480 0.000 0.000 0.341 1124 M C 0.433 176.752 176.300 0.031 0.000 1.130 1124 M CA -0.259 55.053 55.300 0.021 0.000 1.162 1124 M CB 0.552 33.171 32.600 0.032 0.000 1.497 1124 M HN 1.352 nan 8.290 nan 0.000 0.456 1125 A N 2.397 125.235 122.820 0.030 0.000 2.589 1125 A HA 0.612 4.932 4.320 0.000 0.000 0.296 1125 A C -1.204 176.409 177.584 0.048 0.000 1.062 1125 A CA -0.760 51.297 52.037 0.033 0.000 0.686 1125 A CB 1.155 20.169 19.000 0.023 0.000 1.282 1125 A HN 0.477 nan 8.150 nan 0.000 0.404 1126 V N 2.369 122.327 119.914 0.073 0.000 2.387 1126 V HA 0.356 4.476 4.120 0.000 0.000 0.260 1126 V C 0.112 176.332 176.094 0.211 0.000 1.054 1126 V CA -0.143 62.247 62.300 0.150 0.000 0.967 1126 V CB 0.540 32.503 31.823 0.233 0.000 1.036 1126 V HN 0.602 nan 8.190 nan 0.000 0.481 1127 V N 4.541 124.520 119.914 0.107 0.000 2.630 1127 V HA 1.038 5.158 4.120 0.000 0.000 0.305 1127 V C 0.696 176.737 176.094 -0.089 0.000 1.046 1127 V CA 0.517 62.819 62.300 0.003 0.000 0.934 1127 V CB 1.221 33.020 31.823 -0.040 0.000 1.003 1127 V HN 1.154 nan 8.190 nan 0.000 0.451 1128 G N 2.504 111.104 108.800 -0.334 0.000 2.320 1128 G HA2 0.083 4.043 3.960 0.000 0.000 0.274 1128 G HA3 0.083 4.043 3.960 0.000 0.000 0.274 1128 G C -1.535 173.166 174.900 -0.333 0.000 1.324 1128 G CA -1.087 43.853 45.100 -0.267 0.000 0.957 1128 G HN 0.620 nan 8.290 nan 0.000 0.481 1129 L N 0.545 121.624 121.223 -0.239 0.000 2.281 1129 L HA 0.610 4.950 4.340 0.000 0.000 0.285 1129 L C -0.597 176.033 176.870 -0.399 0.000 1.074 1129 L CA -0.247 54.501 54.840 -0.152 0.000 0.817 1129 L CB 0.471 42.504 42.059 -0.044 0.000 1.168 1129 L HN 0.345 nan 8.230 nan 0.000 0.434 1130 F N 1.559 121.492 119.950 -0.028 0.000 2.508 1130 F HA 0.816 5.343 4.527 -0.000 0.000 0.325 1130 F C 0.816 176.610 175.800 -0.010 0.000 1.090 1130 F CA -0.069 57.916 58.000 -0.026 0.000 0.945 1130 F CB 2.097 41.070 39.000 -0.045 0.000 1.156 1130 F HN 0.626 nan 8.300 nan 0.000 0.463 1131 G N 1.206 110.106 108.800 0.167 0.000 2.225 1131 G HA2 0.321 4.281 3.960 0.000 0.000 0.203 1131 G HA3 0.321 4.281 3.960 0.000 0.000 0.203 1131 G C -1.126 173.807 174.900 0.057 0.000 1.335 1131 G CA -0.341 44.818 45.100 0.098 0.000 1.183 1131 G HN 1.132 nan 8.290 nan 0.000 0.488 1132 S N -1.517 114.207 115.700 0.039 0.000 2.740 1132 S HA 0.608 5.078 4.470 0.000 0.000 0.300 1132 S C 0.874 175.485 174.600 0.019 0.000 1.147 1132 S CA 0.446 58.661 58.200 0.026 0.000 0.871 1132 S CB 1.767 64.982 63.200 0.025 0.000 1.173 1132 S HN 0.796 nan 8.310 nan 0.000 0.510 1133 Q N 0.271 120.080 119.800 0.015 0.000 2.234 1133 Q HA -0.122 4.218 4.340 0.000 0.000 0.206 1133 Q C 1.547 177.555 176.000 0.014 0.000 0.980 1133 Q CA 1.767 57.578 55.803 0.013 0.000 0.869 1133 Q CB -0.224 28.520 28.738 0.012 0.000 0.912 1133 Q HN 0.735 nan 8.270 nan 0.000 0.436 1134 E N -0.044 120.165 120.200 0.015 0.000 2.158 1134 E HA -0.033 4.317 4.350 0.000 0.000 0.191 1134 E C 0.369 176.979 176.600 0.016 0.000 0.982 1134 E CA 0.396 56.805 56.400 0.015 0.000 0.823 1134 E CB 0.372 30.081 29.700 0.015 0.000 0.766 1134 E HN -0.087 nan 8.360 nan 0.000 0.468 1135 R N 0.431 120.943 120.500 0.020 0.000 2.647 1135 R HA 0.170 4.510 4.340 0.000 0.000 0.260 1135 R C -1.985 174.334 176.300 0.032 0.000 1.154 1135 R CA -0.324 55.789 56.100 0.023 0.000 1.029 1135 R CB 1.199 31.514 30.300 0.024 0.000 1.262 1135 R HN 0.034 nan 8.270 nan 0.000 0.437 1136 S N 2.125 117.844 115.700 0.032 0.000 2.537 1136 S HA 0.727 5.197 4.470 0.000 0.000 0.270 1136 S C -1.493 173.139 174.600 0.053 0.000 1.142 1136 S CA -0.980 57.248 58.200 0.048 0.000 0.870 1136 S CB 2.210 65.430 63.200 0.033 0.000 1.112 1136 S HN 0.471 nan 8.310 nan 0.000 0.466 1137 D N 0.404 120.855 120.400 0.085 0.000 2.581 1137 D HA 0.425 5.065 4.640 0.000 0.000 0.232 1137 D C -1.560 174.837 176.300 0.161 0.000 1.143 1137 D CA -0.411 53.650 54.000 0.100 0.000 0.881 1137 D CB 1.986 42.831 40.800 0.074 0.000 1.500 1137 D HN 0.506 nan 8.370 nan 0.000 0.458 1138 F N 1.400 121.361 119.950 0.018 0.000 2.424 1138 F HA 0.403 4.930 4.527 -0.000 0.000 0.356 1138 F C 0.237 176.076 175.800 0.066 0.000 1.110 1138 F CA 0.601 58.622 58.000 0.035 0.000 1.161 1138 F CB 0.930 39.916 39.000 -0.024 0.000 1.115 1138 F HN 0.104 nan 8.300 nan 0.000 0.507 1139 T N 3.754 118.056 114.554 -0.421 0.000 2.693 1139 T HA 0.738 5.088 4.350 0.000 0.000 0.304 1139 T C -1.759 172.765 174.700 -0.294 0.000 1.471 1139 T CA -0.292 61.637 62.100 -0.286 0.000 0.993 1139 T CB 0.843 69.654 68.868 -0.096 0.000 1.554 1139 T HN 0.863 nan 8.240 nan 0.000 0.496 1140 A N 1.669 124.368 122.820 -0.202 0.000 2.355 1140 A HA 0.848 5.168 4.320 0.000 0.000 0.324 1140 A C -1.130 176.339 177.584 -0.193 0.000 1.117 1140 A CA -0.599 51.354 52.037 -0.139 0.000 0.785 1140 A CB 0.756 19.706 19.000 -0.084 0.000 1.254 1140 A HN 0.637 nan 8.150 nan 0.000 0.453 1141 I N 0.516 120.959 120.570 -0.210 0.000 2.769 1141 I HA 0.820 4.991 4.170 0.000 0.000 0.298 1141 I C 0.433 176.488 176.117 -0.103 0.000 1.128 1141 I CA 0.221 61.364 61.300 -0.261 0.000 1.031 1141 I CB 1.355 39.006 38.000 -0.583 0.000 1.235 1141 I HN 1.283 nan 8.210 nan 0.000 0.423 1142 G N 5.746 114.505 108.800 -0.069 0.000 2.340 1142 G HA2 0.071 4.031 3.960 0.000 0.000 0.527 1142 G HA3 0.071 4.031 3.960 0.000 0.000 0.527 1142 G C -2.909 171.998 174.900 0.012 0.000 1.381 1142 G CA -0.743 44.348 45.100 -0.016 0.000 1.001 1142 G HN 0.323 nan 8.290 nan 0.000 0.626 1143 P HA -0.074 nan 4.420 nan 0.000 0.217 1143 P C 2.083 179.424 177.300 0.068 0.000 1.148 1143 P CA 2.106 65.224 63.100 0.029 0.000 0.828 1143 P CB 0.131 31.849 31.700 0.029 0.000 0.783 1144 S N -0.973 114.800 115.700 0.122 0.000 2.382 1144 S HA -0.108 4.362 4.470 0.000 0.000 0.228 1144 S C 1.943 176.701 174.600 0.264 0.000 1.027 1144 S CA 1.221 59.574 58.200 0.256 0.000 0.991 1144 S CB -1.090 62.221 63.200 0.185 0.000 0.823 1144 S HN -0.002 nan 8.310 nan 0.000 0.469 1145 V N 3.036 123.048 119.914 0.163 0.000 2.379 1145 V HA -0.126 3.994 4.120 0.000 0.000 0.245 1145 V C 2.047 178.240 176.094 0.165 0.000 1.044 1145 V CA 1.339 63.764 62.300 0.209 0.000 1.036 1145 V CB -0.743 31.166 31.823 0.144 0.000 0.664 1145 V HN 0.446 nan 8.190 nan 0.000 0.453 1146 N N 0.498 119.232 118.700 0.056 0.000 2.120 1146 N HA -0.101 4.639 4.740 0.000 0.000 0.188 1146 N C 1.823 177.303 175.510 -0.050 0.000 1.024 1146 N CA 1.580 54.612 53.050 -0.030 0.000 0.852 1146 N CB -0.295 38.170 38.487 -0.037 0.000 1.003 1146 N HN 0.429 nan 8.380 nan 0.000 0.424 1147 I N 1.363 121.921 120.570 -0.020 0.000 2.179 1147 I HA -0.240 3.930 4.170 0.000 0.000 0.242 1147 I C 2.410 178.499 176.117 -0.046 0.000 1.088 1147 I CA 1.062 62.304 61.300 -0.096 0.000 1.357 1147 I CB -0.412 37.425 38.000 -0.272 0.000 1.051 1147 I HN 0.061 nan 8.210 nan 0.000 0.409 1148 A N 0.813 123.700 122.820 0.112 0.000 1.940 1148 A HA -0.222 4.098 4.320 0.000 0.000 0.219 1148 A C 2.527 180.186 177.584 0.125 0.000 1.176 1148 A CA 2.086 54.266 52.037 0.239 0.000 0.631 1148 A CB -0.823 18.452 19.000 0.459 0.000 0.814 1148 A HN 0.470 nan 8.150 nan 0.000 0.446 1149 A N -0.308 122.421 122.820 -0.152 0.000 1.898 1149 A HA -0.137 4.183 4.320 0.000 0.000 0.216 1149 A C 2.233 179.652 177.584 -0.275 0.000 1.181 1149 A CA 1.405 53.092 52.037 -0.584 0.000 0.620 1149 A CB -0.438 18.066 19.000 -0.826 0.000 0.819 1149 A HN 0.551 nan 8.150 nan 0.000 0.442 1150 R N -0.538 119.857 120.500 -0.174 0.000 2.148 1150 R HA 0.041 4.381 4.340 0.000 0.000 0.227 1150 R C 1.901 178.148 176.300 -0.088 0.000 1.103 1150 R CA 1.064 57.091 56.100 -0.122 0.000 0.983 1150 R CB -0.431 29.808 30.300 -0.101 0.000 0.874 1150 R HN 0.492 nan 8.270 nan 0.000 0.451 1151 L N 0.619 121.801 121.223 -0.067 0.000 2.109 1151 L HA -0.154 4.186 4.340 0.000 0.000 0.207 1151 L C 2.830 179.680 176.870 -0.033 0.000 1.086 1151 L CA 1.033 55.848 54.840 -0.042 0.000 0.760 1151 L CB -0.428 41.622 42.059 -0.014 0.000 0.910 1151 L HN 0.230 nan 8.230 nan 0.000 0.437 1152 Q N 0.815 120.596 119.800 -0.032 0.000 2.172 1152 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 1152 Q C 1.601 177.561 176.000 -0.066 0.000 0.964 1152 Q CA 1.445 57.225 55.803 -0.039 0.000 0.855 1152 Q CB 0.151 28.888 28.738 -0.001 0.000 0.918 1152 Q HN 0.589 nan 8.270 nan 0.000 0.444 1153 E N -0.597 119.556 120.200 -0.078 0.000 2.435 1153 E HA 0.017 4.367 4.350 0.000 0.000 0.195 1153 E C 1.419 177.988 176.600 -0.053 0.000 1.029 1153 E CA 0.470 56.827 56.400 -0.071 0.000 0.865 1153 E CB 0.261 29.910 29.700 -0.085 0.000 0.833 1153 E HN 0.369 nan 8.360 nan 0.000 0.510 1154 A N 0.960 123.751 122.820 -0.048 0.000 2.014 1154 A HA 0.031 4.351 4.320 0.000 0.000 0.210 1154 A C 1.576 179.145 177.584 -0.026 0.000 1.188 1154 A CA 0.238 52.254 52.037 -0.035 0.000 0.731 1154 A CB 0.105 19.083 19.000 -0.036 0.000 0.858 1154 A HN 0.138 nan 8.150 nan 0.000 0.464 1155 T N 0.514 115.051 114.554 -0.028 0.000 2.855 1155 T HA 0.455 4.805 4.350 0.000 0.000 0.314 1155 T C 0.515 175.207 174.700 -0.013 0.000 1.077 1155 T CA 0.152 62.241 62.100 -0.018 0.000 1.095 1155 T CB 0.349 69.207 68.868 -0.018 0.000 0.987 1155 T HN 0.607 nan 8.240 nan 0.000 0.546 1156 A N 4.246 127.066 122.820 0.001 0.000 2.296 1156 A HA 0.595 4.915 4.320 0.000 0.000 0.264 1156 A C -2.328 175.267 177.584 0.018 0.000 1.097 1156 A CA -1.516 50.527 52.037 0.010 0.000 0.811 1156 A CB -0.465 18.546 19.000 0.018 0.000 1.072 1156 A HN 0.663 nan 8.150 nan 0.000 0.495 1157 P HA 0.019 nan 4.420 nan 0.000 0.265 1157 P C -0.264 177.087 177.300 0.084 0.000 1.187 1157 P CA 0.701 63.830 63.100 0.049 0.000 0.766 1157 P CB -0.057 31.673 31.700 0.049 0.000 0.820 1158 N N -0.815 117.970 118.700 0.142 0.000 2.716 1158 N HA -0.164 4.576 4.740 0.000 0.000 0.250 1158 N C -0.515 175.117 175.510 0.202 0.000 1.033 1158 N CA 0.484 53.672 53.050 0.230 0.000 0.727 1158 N CB -0.927 37.659 38.487 0.165 0.000 0.950 1158 N HN 0.557 nan 8.380 nan 0.000 0.541 1159 S N -0.581 115.215 115.700 0.161 0.000 2.627 1159 S HA 0.816 5.286 4.470 0.000 0.000 0.283 1159 S C -0.585 174.081 174.600 0.111 0.000 1.127 1159 S CA -0.960 57.313 58.200 0.122 0.000 0.863 1159 S CB 2.475 65.714 63.200 0.065 0.000 1.121 1159 S HN 0.199 nan 8.310 nan 0.000 0.479 1160 I N 1.656 122.288 120.570 0.103 0.000 2.418 1160 I HA 0.435 4.605 4.170 0.000 0.000 0.287 1160 I C -0.629 175.517 176.117 0.049 0.000 1.008 1160 I CA -0.461 60.893 61.300 0.089 0.000 1.104 1160 I CB 1.812 39.886 38.000 0.123 0.000 1.264 1160 I HN 0.644 nan 8.210 nan 0.000 0.438 1161 M N 8.460 128.078 119.600 0.031 0.000 2.243 1161 M HA 0.653 5.133 4.480 0.000 0.000 0.324 1161 M C -1.245 175.070 176.300 0.026 0.000 1.031 1161 M CA -0.652 54.659 55.300 0.018 0.000 0.949 1161 M CB 1.695 34.295 32.600 0.001 0.000 1.615 1161 M HN 0.486 nan 8.290 nan 0.000 0.430 1162 V N 1.928 121.856 119.914 0.023 0.000 3.046 1162 V HA 0.861 4.981 4.120 0.000 0.000 0.316 1162 V C -0.183 175.927 176.094 0.028 0.000 1.104 1162 V CA -0.570 61.754 62.300 0.041 0.000 1.006 1162 V CB 1.582 33.431 31.823 0.042 0.000 1.058 1162 V HN 0.942 nan 8.190 nan 0.000 0.440 1163 S N 1.762 117.506 115.700 0.074 0.000 2.669 1163 S HA 0.699 5.169 4.470 0.000 0.000 0.270 1163 S C 1.367 175.999 174.600 0.053 0.000 1.225 1163 S CA -0.055 58.178 58.200 0.055 0.000 0.991 1163 S CB 1.274 64.567 63.200 0.155 0.000 0.987 1163 S HN 1.930 nan 8.310 nan 0.000 0.552 1164 A N 0.800 123.626 122.820 0.010 0.000 1.940 1164 A HA -0.122 4.198 4.320 0.000 0.000 0.219 1164 A C 2.085 179.697 177.584 0.047 0.000 1.176 1164 A CA 2.019 54.057 52.037 0.001 0.000 0.631 1164 A CB -1.039 17.943 19.000 -0.029 0.000 0.814 1164 A HN 0.862 nan 8.150 nan 0.000 0.446 1165 M N -0.391 119.269 119.600 0.099 0.000 2.202 1165 M HA -0.093 4.387 4.480 0.000 0.000 0.262 1165 M C 1.774 178.160 176.300 0.144 0.000 1.063 1165 M CA 1.668 57.034 55.300 0.109 0.000 1.097 1165 M CB -0.368 32.297 32.600 0.110 0.000 1.382 1165 M HN 0.150 nan 8.290 nan 0.000 0.413 1166 V N -0.521 119.471 119.914 0.131 0.000 2.446 1166 V HA -0.028 4.092 4.120 0.000 0.000 0.244 1166 V C 2.446 178.628 176.094 0.146 0.000 1.039 1166 V CA 1.312 63.695 62.300 0.138 0.000 1.045 1166 V CB -1.444 30.425 31.823 0.077 0.000 0.681 1166 V HN 0.548 nan 8.190 nan 0.000 0.459 1167 A N 1.034 123.902 122.820 0.080 0.000 1.978 1167 A HA -0.308 4.012 4.320 0.000 0.000 0.220 1167 A C 2.226 179.825 177.584 0.026 0.000 1.170 1167 A CA 2.046 54.110 52.037 0.045 0.000 0.636 1167 A CB -0.597 18.410 19.000 0.011 0.000 0.810 1167 A HN 0.780 nan 8.150 nan 0.000 0.448 1168 Q N -2.042 117.752 119.800 -0.010 0.000 2.297 1168 Q HA -0.198 4.142 4.340 0.000 0.000 0.208 1168 Q C 1.246 177.114 176.000 -0.220 0.000 0.981 1168 Q CA 1.862 57.580 55.803 -0.141 0.000 0.876 1168 Q CB -0.534 28.059 28.738 -0.242 0.000 0.921 1168 Q HN 0.765 nan 8.270 nan 0.000 0.446 1169 Y N 0.291 120.583 120.300 -0.013 0.000 2.462 1169 Y HA 0.258 4.808 4.550 -0.000 0.000 0.261 1169 Y C 0.411 176.301 175.900 -0.016 0.000 1.146 1169 Y CA -0.452 57.639 58.100 -0.016 0.000 1.283 1169 Y CB 1.174 39.620 38.460 -0.023 0.000 1.090 1169 Y HN -0.109 nan 8.280 nan 0.000 0.526 1170 V N 2.344 122.323 119.914 0.109 0.000 2.439 1170 V HA 0.247 4.367 4.120 0.000 0.000 0.282 1170 V C -2.173 173.939 176.094 0.031 0.000 1.039 1170 V CA -2.579 59.758 62.300 0.062 0.000 0.913 1170 V CB 1.085 32.936 31.823 0.047 0.000 0.983 1170 V HN -0.065 nan 8.190 nan 0.000 0.460 1171 P HA 0.002 nan 4.420 nan 0.000 0.261 1171 P C 0.395 177.701 177.300 0.010 0.000 1.173 1171 P CA 0.212 63.320 63.100 0.014 0.000 0.760 1171 P CB 0.417 32.125 31.700 0.014 0.000 0.783 1172 D N 3.146 123.549 120.400 0.004 0.000 2.172 1172 D HA -0.207 4.433 4.640 0.000 0.000 0.196 1172 D C 1.474 177.778 176.300 0.006 0.000 0.999 1172 D CA 1.380 55.382 54.000 0.004 0.000 0.856 1172 D CB -0.175 40.626 40.800 0.001 0.000 0.934 1172 D HN 0.578 nan 8.370 nan 0.000 0.453 1173 E N 1.074 121.278 120.200 0.007 0.000 2.338 1173 E HA -0.140 4.210 4.350 0.000 0.000 0.197 1173 E C 1.196 177.801 176.600 0.010 0.000 1.007 1173 E CA 0.547 56.951 56.400 0.008 0.000 0.849 1173 E CB -0.458 29.246 29.700 0.007 0.000 0.774 1173 E HN 0.438 nan 8.360 nan 0.000 0.506 1174 E N 0.363 120.570 120.200 0.011 0.000 2.489 1174 E HA 0.086 4.436 4.350 0.000 0.000 0.193 1174 E C 0.003 176.612 176.600 0.014 0.000 1.057 1174 E CA -0.159 56.249 56.400 0.013 0.000 0.866 1174 E CB 0.359 30.067 29.700 0.014 0.000 0.916 1174 E HN 0.133 nan 8.360 nan 0.000 0.500 1175 I N 2.027 122.604 120.570 0.012 0.000 2.269 1175 I HA 0.081 4.251 4.170 0.000 0.000 0.293 1175 I C 1.252 177.376 176.117 0.011 0.000 1.106 1175 I CA 0.089 61.396 61.300 0.011 0.000 1.248 1175 I CB 0.117 38.121 38.000 0.007 0.000 1.444 1175 I HN 0.090 nan 8.210 nan 0.000 0.497 1176 I N 4.180 124.759 120.570 0.014 0.000 2.142 1176 I HA -0.178 3.992 4.170 0.000 0.000 0.240 1176 I C 1.239 177.364 176.117 0.014 0.000 1.078 1176 I CA 1.394 62.703 61.300 0.015 0.000 1.343 1176 I CB 0.008 38.019 38.000 0.019 0.000 1.046 1176 I HN 0.508 nan 8.210 nan 0.000 0.405 1177 K N 0.651 121.057 120.400 0.011 0.000 2.502 1177 K HA 0.501 4.821 4.320 0.000 0.000 0.257 1177 K C -1.178 175.423 176.600 0.001 0.000 0.938 1177 K CA -0.666 55.628 56.287 0.011 0.000 0.819 1177 K CB 1.923 34.431 32.500 0.013 0.000 1.333 1177 K HN -0.062 nan 8.250 nan 0.000 0.434 1178 R N 2.375 122.878 120.500 0.005 0.000 2.534 1178 R HA 0.350 4.690 4.340 0.000 0.000 0.301 1178 R C -1.198 175.109 176.300 0.012 0.000 0.961 1178 R CA -0.865 55.228 56.100 -0.012 0.000 0.871 1178 R CB 2.140 32.440 30.300 -0.000 0.000 1.170 1178 R HN 0.733 nan 8.270 nan 0.000 0.446 1179 E N 2.845 123.029 120.200 -0.026 0.000 2.378 1179 E HA 0.210 4.560 4.350 0.000 0.000 0.283 1179 E C -1.510 175.083 176.600 -0.012 0.000 0.979 1179 E CA -0.596 55.834 56.400 0.050 0.000 0.795 1179 E CB 1.324 31.051 29.700 0.046 0.000 1.221 1179 E HN 0.275 nan 8.360 nan 0.000 0.428 1180 F N 3.354 123.302 119.950 -0.003 0.000 2.420 1180 F HA 0.417 4.944 4.527 0.000 0.000 0.352 1180 F C -0.005 175.789 175.800 -0.009 0.000 1.108 1180 F CA -0.042 57.954 58.000 -0.006 0.000 1.162 1180 F CB 0.696 39.692 39.000 -0.006 0.000 1.118 1180 F HN 0.228 nan 8.300 nan 0.000 0.510 1181 L N 2.729 124.008 121.223 0.094 0.000 2.381 1181 L HA 0.420 4.760 4.340 0.000 0.000 0.268 1181 L C -0.435 176.463 176.870 0.046 0.000 0.997 1181 L CA -0.905 53.967 54.840 0.054 0.000 0.818 1181 L CB 2.308 44.369 42.059 0.003 0.000 1.310 1181 L HN 0.493 nan 8.230 nan 0.000 0.416 1182 E N 3.395 123.617 120.200 0.037 0.000 2.044 1182 E HA 0.404 4.754 4.350 0.000 0.000 0.282 1182 E C -1.139 175.459 176.600 -0.002 0.000 1.031 1182 E CA -0.503 55.911 56.400 0.023 0.000 0.824 1182 E CB 0.777 30.491 29.700 0.023 0.000 1.076 1182 E HN 0.435 nan 8.360 nan 0.000 0.395 1183 L N 3.845 125.058 121.223 -0.016 0.000 2.399 1183 L HA 0.316 4.656 4.340 0.000 0.000 0.266 1183 L C 0.766 177.618 176.870 -0.030 0.000 1.114 1183 L CA -0.635 54.185 54.840 -0.034 0.000 0.804 1183 L CB 0.733 42.758 42.059 -0.056 0.000 1.146 1183 L HN 0.511 nan 8.230 nan 0.000 0.451 1184 K N 1.022 121.400 120.400 -0.036 0.000 2.397 1184 K HA 0.038 4.358 4.320 0.000 0.000 0.265 1184 K C 1.041 177.622 176.600 -0.032 0.000 0.982 1184 K CA 0.719 56.986 56.287 -0.032 0.000 0.931 1184 K CB 0.372 32.849 32.500 -0.038 0.000 0.943 1184 K HN 0.799 nan 8.250 nan 0.000 0.501 1185 G N 2.297 111.083 108.800 -0.025 0.000 2.280 1185 G HA2 -0.225 3.735 3.960 0.000 0.000 0.282 1185 G HA3 -0.225 3.735 3.960 0.000 0.000 0.282 1185 G C -0.125 174.764 174.900 -0.019 0.000 1.000 1185 G CA 0.564 45.651 45.100 -0.021 0.000 0.751 1185 G HN 0.414 nan 8.290 nan 0.000 0.515 1186 I N 0.694 121.253 120.570 -0.017 0.000 2.468 1186 I HA 0.222 4.392 4.170 0.000 0.000 0.285 1186 I C 0.733 176.847 176.117 -0.004 0.000 1.039 1186 I CA -1.200 60.092 61.300 -0.013 0.000 1.074 1186 I CB 1.435 39.421 38.000 -0.025 0.000 1.228 1186 I HN -0.011 nan 8.210 nan 0.000 0.436 1187 D N 4.087 124.488 120.400 0.002 0.000 2.116 1187 D HA -0.142 4.498 4.640 0.000 0.000 0.193 1187 D C 0.188 176.498 176.300 0.016 0.000 0.998 1187 D CA 1.516 55.521 54.000 0.008 0.000 0.836 1187 D CB 0.516 41.321 40.800 0.008 0.000 0.951 1187 D HN 0.454 nan 8.370 nan 0.000 0.449 1188 E N 1.697 121.911 120.200 0.023 0.000 2.146 1188 E HA 0.324 4.674 4.350 0.000 0.000 0.282 1188 E C -2.176 174.459 176.600 0.058 0.000 0.989 1188 E CA -2.168 54.257 56.400 0.042 0.000 0.799 1188 E CB 1.023 30.752 29.700 0.047 0.000 1.088 1188 E HN 0.033 nan 8.360 nan 0.000 0.397 1189 P HA -0.070 nan 4.420 nan 0.000 0.267 1189 P C -0.569 176.810 177.300 0.132 0.000 1.195 1189 P CA 0.106 63.286 63.100 0.133 0.000 0.773 1189 P CB 0.513 32.341 31.700 0.215 0.000 0.837 1190 V N 2.883 122.824 119.914 0.044 0.000 2.513 1190 V HA 0.336 4.456 4.120 0.000 0.000 0.299 1190 V C 0.139 176.070 176.094 -0.273 0.000 1.035 1190 V CA -0.744 61.509 62.300 -0.079 0.000 0.889 1190 V CB 1.541 33.300 31.823 -0.107 0.000 0.988 1190 V HN 0.496 nan 8.190 nan 0.000 0.440 1191 M N 5.560 124.888 119.600 -0.452 0.000 2.220 1191 M HA 0.356 4.836 4.480 0.000 0.000 0.343 1191 M C 0.204 176.290 176.300 -0.357 0.000 1.470 1191 M CA 0.133 54.990 55.300 -0.739 0.000 1.161 1191 M CB 0.293 32.484 32.600 -0.682 0.000 1.737 1191 M HN 0.887 nan 8.290 nan 0.000 0.464 1192 T N 2.447 116.826 114.554 -0.293 0.000 2.902 1192 T HA 0.765 5.115 4.350 0.000 0.000 0.283 1192 T C -0.683 173.950 174.700 -0.111 0.000 1.009 1192 T CA -0.805 61.206 62.100 -0.148 0.000 1.051 1192 T CB 0.823 69.632 68.868 -0.098 0.000 0.999 1192 T HN 0.754 nan 8.240 nan 0.000 0.474 1193 C N 3.008 122.272 119.300 -0.061 0.000 2.442 1193 C HA 0.522 4.982 4.460 0.000 0.000 0.335 1193 C C 0.060 175.045 174.990 -0.009 0.000 1.134 1193 C CA -1.006 57.992 59.018 -0.034 0.000 1.344 1193 C CB 0.586 28.309 27.740 -0.029 0.000 1.956 1193 C HN 0.875 nan 8.230 nan 0.000 0.438 1194 V N 5.595 125.508 119.914 -0.002 0.000 2.427 1194 V HA 0.246 4.366 4.120 0.000 0.000 0.268 1194 V C 0.550 176.655 176.094 0.019 0.000 1.046 1194 V CA 0.128 62.436 62.300 0.013 0.000 0.970 1194 V CB 0.308 32.141 31.823 0.016 0.000 1.001 1194 V HN 0.784 nan 8.190 nan 0.000 0.476 1195 I N 2.108 122.694 120.570 0.027 0.000 2.577 1195 I HA 0.504 4.674 4.170 0.000 0.000 0.300 1195 I C 0.479 176.616 176.117 0.033 0.000 0.990 1195 I CA -0.520 60.797 61.300 0.027 0.000 1.283 1195 I CB 0.816 38.833 38.000 0.028 0.000 1.411 1195 I HN 0.452 nan 8.210 nan 0.000 0.515 1196 N N 4.646 123.361 118.700 0.026 0.000 2.483 1196 N HA 0.166 4.906 4.740 0.000 0.000 0.264 1196 N C -1.880 173.647 175.510 0.029 0.000 1.197 1196 N CA -1.449 51.617 53.050 0.026 0.000 0.927 1196 N CB 1.311 39.809 38.487 0.019 0.000 1.065 1196 N HN 0.447 nan 8.380 nan 0.000 0.461 1197 P HA 0.008 nan 4.420 nan 0.000 0.228 1197 P C -0.531 176.778 177.300 0.015 0.000 1.151 1197 P CA 0.968 64.088 63.100 0.033 0.000 0.770 1197 P CB 0.217 31.939 31.700 0.037 0.000 0.786 1198 N N -0.867 117.840 118.700 0.012 0.000 2.269 1198 N HA 0.250 4.990 4.740 0.000 0.000 0.304 1198 N C -0.510 175.003 175.510 0.006 0.000 1.072 1198 N CA -0.629 52.424 53.050 0.005 0.000 0.802 1198 N CB 1.550 40.039 38.487 0.003 0.000 1.348 1198 N HN -0.058 nan 8.380 nan 0.000 0.484 1199 M N 1.874 121.475 119.600 0.002 0.000 2.103 1199 M HA 0.563 5.043 4.480 0.000 0.000 0.291 1199 M C -0.423 175.878 176.300 0.003 0.000 1.216 1199 M CA 0.106 55.407 55.300 0.002 0.000 1.132 1199 M CB 0.539 33.139 32.600 -0.001 0.000 1.396 1199 M HN 0.525 nan 8.290 nan 0.000 0.479 1200 L N 0.000 121.225 121.223 0.003 0.000 2.949 1200 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1200 L CA 0.000 nan 54.840 nan 0.000 0.813 1200 L CB 0.000 nan 42.059 nan 0.000 0.961 1200 L HN 0.000 nan 8.230 nan 0.000 0.502