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 2bzz_1_A DATA FIRST_RESID 1000 DATA SEQUENCE MKPPQFTWAQ WFETQHINMT SQQcTNAMQV INNYQRRcKN QNTFLLTTFA DATA SEQUENCE NVVNVcGNPN MTcPSNKTRK NcHHSGSQVP LIHcNLTTPS PQNISNcRYA DATA SEQUENCE QTPANMFYIV AcDNRDQRRD PPQYPVVPVH LDRII 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 1000 M HA 0.000 nan 4.480 nan 0.000 0.227 1000 M C 0.000 176.212 176.300 -0.147 0.000 1.140 1000 M CA 0.000 55.374 55.300 0.123 0.000 0.988 1000 M CB 0.000 32.625 32.600 0.042 0.000 1.302 1001 K N 2.047 122.194 120.400 -0.423 0.000 2.240 1001 K HA 0.710 5.015 4.320 -0.026 0.000 0.271 1001 K C -2.612 173.491 176.600 -0.829 0.000 1.018 1001 K CA -1.215 54.398 56.287 -1.124 0.000 0.874 1001 K CB 1.264 33.126 32.500 -1.062 0.000 1.098 1001 K HN 0.428 nan 8.250 nan 0.000 0.458 1002 P HA 0.084 nan 4.420 nan 0.000 0.272 1002 P C -2.290 174.833 177.300 -0.295 0.000 1.230 1002 P CA -1.369 61.476 63.100 -0.425 0.000 0.788 1002 P CB 0.419 31.936 31.700 -0.306 0.000 0.949 1003 P HA -0.123 nan 4.420 nan 0.000 0.229 1003 P C 0.983 178.196 177.300 -0.145 0.000 1.160 1003 P CA 1.153 64.153 63.100 -0.167 0.000 0.777 1003 P CB 0.053 31.683 31.700 -0.116 0.000 0.814 1004 Q N -0.572 119.151 119.800 -0.129 0.000 2.444 1004 Q HA 0.023 4.347 4.340 -0.026 0.000 0.206 1004 Q C -0.396 175.424 176.000 -0.301 0.000 0.948 1004 Q CA 0.519 56.186 55.803 -0.227 0.000 0.946 1004 Q CB -0.404 28.144 28.738 -0.318 0.000 1.027 1004 Q HN 0.197 nan 8.270 nan 0.000 0.513 1005 F N 1.728 121.524 119.950 -0.256 0.000 2.507 1005 F HA 0.310 4.821 4.527 -0.025 0.000 0.325 1005 F C 0.660 176.331 175.800 -0.216 0.000 1.116 1005 F CA -1.069 56.818 58.000 -0.188 0.000 0.930 1005 F CB 1.592 40.506 39.000 -0.143 0.000 1.146 1005 F HN -0.124 nan 8.300 nan 0.000 0.447 1006 T N -1.974 112.621 114.554 0.069 0.000 2.734 1006 T HA -0.044 4.290 4.350 -0.026 0.000 0.314 1006 T C 1.009 175.779 174.700 0.117 0.000 1.057 1006 T CA -0.244 61.871 62.100 0.025 0.000 1.047 1006 T CB 0.557 69.494 68.868 0.116 0.000 0.991 1006 T HN 0.656 nan 8.240 nan 0.000 0.540 1007 W N 0.736 122.162 121.300 0.210 0.000 2.338 1007 W HA 0.019 4.667 4.660 -0.018 0.000 0.304 1007 W C 2.928 179.653 176.519 0.344 0.000 1.212 1007 W CA 0.856 58.366 57.345 0.275 0.000 1.264 1007 W CB -0.758 28.828 29.460 0.210 0.000 1.142 1007 W HN 0.910 nan 8.180 nan 0.000 0.512 1008 A N 0.060 123.184 122.820 0.506 0.000 1.902 1008 A HA -0.259 4.045 4.320 -0.026 0.000 0.217 1008 A C 1.852 179.721 177.584 0.475 0.000 1.181 1008 A CA 1.794 54.121 52.037 0.483 0.000 0.623 1008 A CB -0.846 18.406 19.000 0.420 0.000 0.818 1008 A HN 0.432 nan 8.150 nan 0.000 0.443 1009 Q N -1.648 118.372 119.800 0.366 0.000 2.124 1009 Q HA -0.182 4.143 4.340 -0.026 0.000 0.202 1009 Q C 2.031 178.285 176.000 0.423 0.000 0.977 1009 Q CA 1.418 57.429 55.803 0.347 0.000 0.850 1009 Q CB -0.254 28.699 28.738 0.357 0.000 0.901 1009 Q HN 0.908 nan 8.270 nan 0.000 0.429 1010 W N 0.292 121.684 121.300 0.153 0.000 2.381 1010 W HA -0.220 4.423 4.660 -0.027 0.000 0.301 1010 W C 1.747 178.290 176.519 0.040 0.000 1.205 1010 W CA 0.705 57.997 57.345 -0.089 0.000 1.285 1010 W CB -0.154 29.245 29.460 -0.103 0.000 1.133 1010 W HN 0.160 nan 8.180 nan 0.000 0.521 1011 F N 1.865 121.910 119.950 0.159 0.000 2.095 1011 F HA -0.275 4.236 4.527 -0.028 0.000 0.298 1011 F C 2.529 178.356 175.800 0.044 0.000 1.104 1011 F CA 2.694 60.764 58.000 0.116 0.000 1.232 1011 F CB -0.837 38.328 39.000 0.276 0.000 0.987 1011 F HN -0.097 nan 8.300 nan 0.000 0.475 1012 E N -0.661 119.728 120.200 0.315 0.000 2.085 1012 E HA -0.213 4.122 4.350 -0.026 0.000 0.194 1012 E C 2.032 178.597 176.600 -0.059 0.000 0.994 1012 E CA 1.897 58.409 56.400 0.188 0.000 0.801 1012 E CB -0.236 29.547 29.700 0.137 0.000 0.743 1012 E HN 0.414 nan 8.360 nan 0.000 0.453 1013 T N 0.750 115.225 114.554 -0.132 0.000 2.788 1013 T HA -0.146 4.189 4.350 -0.026 0.000 0.268 1013 T C 1.774 176.217 174.700 -0.429 0.000 1.044 1013 T CA 1.337 63.306 62.100 -0.217 0.000 1.139 1013 T CB -0.085 68.625 68.868 -0.264 0.000 0.867 1013 T HN 0.269 nan 8.240 nan 0.000 0.454 1014 Q N -0.575 118.711 119.800 -0.857 0.000 2.212 1014 Q HA 0.014 4.338 4.340 -0.026 0.000 0.199 1014 Q C 1.469 176.721 176.000 -1.246 0.000 0.950 1014 Q CA 0.813 55.896 55.803 -1.201 0.000 0.863 1014 Q CB 0.224 27.925 28.738 -1.728 0.000 0.944 1014 Q HN 0.624 nan 8.270 nan 0.000 0.465 1015 H N -1.725 116.941 119.070 -0.672 0.000 3.058 1015 H HA 0.222 4.764 4.556 -0.023 0.000 0.266 1015 H C 1.176 176.317 175.328 -0.312 0.000 1.135 1015 H CA 0.078 55.720 56.048 -0.678 0.000 1.174 1015 H CB 1.399 30.513 29.762 -1.079 0.000 1.581 1015 H HN 0.114 nan 8.280 nan 0.000 0.553 1016 I N 0.081 120.624 120.570 -0.044 0.000 3.873 1016 I HA 0.022 4.177 4.170 -0.026 0.000 0.284 1016 I C 0.185 176.362 176.117 0.100 0.000 1.186 1016 I CA 0.259 61.604 61.300 0.075 0.000 1.362 1016 I CB -0.277 37.816 38.000 0.155 0.000 1.432 1016 I HN -0.066 nan 8.210 nan 0.000 0.454 1017 N N 2.860 121.607 118.700 0.079 0.000 2.968 1017 N HA 0.151 4.875 4.740 -0.026 0.000 0.271 1017 N C -0.021 175.456 175.510 -0.055 0.000 1.174 1017 N CA 0.183 53.248 53.050 0.025 0.000 1.096 1017 N CB 0.080 38.587 38.487 0.034 0.000 1.403 1017 N HN 0.265 nan 8.380 nan 0.000 0.522 1018 M N 1.367 120.835 119.600 -0.221 0.000 2.341 1018 M HA 0.013 4.478 4.480 -0.026 0.000 0.336 1018 M C 1.061 177.126 176.300 -0.392 0.000 1.489 1018 M CA 0.071 54.952 55.300 -0.698 0.000 1.278 1018 M CB 0.296 32.332 32.600 -0.940 0.000 1.657 1018 M HN 0.344 nan 8.290 nan 0.000 0.455 1019 T N 0.180 114.549 114.554 -0.308 0.000 3.085 1019 T HA 0.068 4.403 4.350 -0.026 0.000 0.263 1019 T C 0.643 175.246 174.700 -0.161 0.000 1.127 1019 T CA 0.345 62.346 62.100 -0.166 0.000 1.103 1019 T CB -0.011 68.798 68.868 -0.098 0.000 0.921 1019 T HN 0.543 nan 8.240 nan 0.000 0.510 1020 S N -0.538 115.029 115.700 -0.222 0.000 2.564 1020 S HA 0.336 4.791 4.470 -0.026 0.000 0.274 1020 S C 0.175 174.648 174.600 -0.212 0.000 1.124 1020 S CA -0.790 57.306 58.200 -0.172 0.000 0.869 1020 S CB 1.929 65.047 63.200 -0.137 0.000 1.105 1020 S HN 0.259 nan 8.310 nan 0.000 0.472 1021 Q N 0.952 120.664 119.800 -0.147 0.000 2.482 1021 Q HA 0.106 4.430 4.340 -0.026 0.000 0.209 1021 Q C -0.138 175.793 176.000 -0.115 0.000 0.961 1021 Q CA 0.544 56.265 55.803 -0.136 0.000 0.945 1021 Q CB 0.159 28.846 28.738 -0.085 0.000 1.012 1021 Q HN 0.476 nan 8.270 nan 0.000 0.515 1022 Q N -0.357 119.378 119.800 -0.108 0.000 2.278 1022 Q HA 0.100 4.424 4.340 -0.026 0.000 0.257 1022 Q C 0.596 176.539 176.000 -0.094 0.000 0.928 1022 Q CA -0.139 55.621 55.803 -0.071 0.000 0.932 1022 Q CB 1.629 30.340 28.738 -0.046 0.000 1.221 1022 Q HN 0.217 nan 8.270 nan 0.000 0.434 1023 c N 1.585 120.152 118.600 -0.055 0.000 2.413 1023 c HA -0.139 4.416 4.570 -0.026 0.000 0.276 1023 c C 2.465 176.507 174.090 -0.079 0.000 1.248 1023 c CA 1.236 57.522 56.329 -0.070 0.000 1.742 1023 c CB -0.422 42.093 42.510 0.008 0.000 2.017 1023 c HN 0.840 nan 8.230 nan 0.000 0.481 1024 T N 1.171 115.752 114.554 0.046 0.000 2.720 1024 T HA -0.163 4.172 4.350 -0.026 0.000 0.268 1024 T C 1.416 176.129 174.700 0.021 0.000 1.037 1024 T CA 1.996 64.168 62.100 0.119 0.000 1.144 1024 T CB -0.447 68.494 68.868 0.122 0.000 0.864 1024 T HN 0.593 nan 8.240 nan 0.000 0.444 1025 N N 1.179 119.863 118.700 -0.026 0.000 2.135 1025 N HA 0.092 4.817 4.740 -0.026 0.000 0.186 1025 N C 2.091 177.547 175.510 -0.090 0.000 1.027 1025 N CA 1.124 54.144 53.050 -0.050 0.000 0.849 1025 N CB -0.404 38.049 38.487 -0.057 0.000 1.002 1025 N HN 0.365 nan 8.380 nan 0.000 0.425 1026 A N 0.611 123.340 122.820 -0.151 0.000 1.933 1026 A HA -0.100 4.204 4.320 -0.026 0.000 0.218 1026 A C 1.921 179.449 177.584 -0.094 0.000 1.175 1026 A CA 1.205 53.118 52.037 -0.207 0.000 0.628 1026 A CB -0.367 18.346 19.000 -0.478 0.000 0.814 1026 A HN 0.134 nan 8.150 nan 0.000 0.444 1027 M N -0.389 119.125 119.600 -0.144 0.000 2.394 1027 M HA -0.112 4.353 4.480 -0.026 0.000 0.264 1027 M C 2.048 178.296 176.300 -0.086 0.000 1.073 1027 M CA 1.011 56.186 55.300 -0.208 0.000 1.111 1027 M CB -1.335 30.824 32.600 -0.735 0.000 1.401 1027 M HN 0.547 nan 8.290 nan 0.000 0.448 1028 Q N -0.485 119.287 119.800 -0.046 0.000 2.135 1028 Q HA -0.149 4.176 4.340 -0.026 0.000 0.204 1028 Q C 2.176 178.158 176.000 -0.029 0.000 0.981 1028 Q CA 1.424 57.219 55.803 -0.014 0.000 0.856 1028 Q CB -0.271 28.456 28.738 -0.018 0.000 0.902 1028 Q HN 0.336 nan 8.270 nan 0.000 0.425 1029 V N 0.989 120.887 119.914 -0.027 0.000 2.237 1029 V HA -0.279 3.825 4.120 -0.026 0.000 0.245 1029 V C 2.150 178.285 176.094 0.068 0.000 1.046 1029 V CA 1.759 64.050 62.300 -0.015 0.000 1.007 1029 V CB -0.495 31.359 31.823 0.052 0.000 0.638 1029 V HN 0.355 nan 8.190 nan 0.000 0.445 1030 I N 0.602 121.215 120.570 0.073 0.000 2.163 1030 I HA -0.255 3.899 4.170 -0.026 0.000 0.243 1030 I C 2.351 178.572 176.117 0.174 0.000 1.085 1030 I CA 1.680 63.038 61.300 0.096 0.000 1.347 1030 I CB -0.563 37.367 38.000 -0.117 0.000 1.044 1030 I HN 0.370 nan 8.210 nan 0.000 0.408 1031 N N 0.891 119.641 118.700 0.084 0.000 2.188 1031 N HA -0.128 4.596 4.740 -0.026 0.000 0.184 1031 N C 1.562 177.120 175.510 0.081 0.000 1.018 1031 N CA 1.038 54.147 53.050 0.098 0.000 0.858 1031 N CB -0.554 37.988 38.487 0.091 0.000 0.989 1031 N HN 0.332 nan 8.380 nan 0.000 0.426 1032 N N 0.161 118.870 118.700 0.015 0.000 2.244 1032 N HA -0.096 4.628 4.740 -0.026 0.000 0.183 1032 N C 1.392 176.888 175.510 -0.023 0.000 1.016 1032 N CA 0.687 53.706 53.050 -0.052 0.000 0.866 1032 N CB -0.342 38.049 38.487 -0.160 0.000 0.980 1032 N HN 0.317 nan 8.380 nan 0.000 0.430 1033 Y N 1.453 121.820 120.300 0.111 0.000 2.263 1033 Y HA 0.039 4.573 4.550 -0.026 0.000 0.292 1033 Y C 2.214 178.141 175.900 0.045 0.000 1.130 1033 Y CA 0.908 59.072 58.100 0.107 0.000 1.179 1033 Y CB -0.207 38.371 38.460 0.198 0.000 0.998 1033 Y HN 0.153 nan 8.280 nan 0.000 0.532 1034 Q N -0.196 119.757 119.800 0.255 0.000 2.424 1034 Q HA 0.010 4.335 4.340 -0.026 0.000 0.204 1034 Q C 0.029 176.086 176.000 0.096 0.000 0.933 1034 Q CA 0.128 56.023 55.803 0.154 0.000 0.929 1034 Q CB 0.341 29.205 28.738 0.210 0.000 1.037 1034 Q HN 0.189 nan 8.270 nan 0.000 0.511 1035 R N 0.605 121.159 120.500 0.089 0.000 3.525 1035 R HA -0.178 4.146 4.340 -0.026 0.000 0.276 1035 R C -0.465 175.870 176.300 0.058 0.000 1.116 1035 R CA 1.143 57.279 56.100 0.059 0.000 0.745 1035 R CB -2.560 27.765 30.300 0.042 0.000 1.185 1035 R HN 0.598 nan 8.270 nan 0.000 0.454 1036 R N -2.886 117.659 120.500 0.074 0.000 2.728 1036 R HA 0.447 4.771 4.340 -0.026 0.000 0.274 1036 R C -1.207 175.148 176.300 0.092 0.000 1.032 1036 R CA -0.815 55.327 56.100 0.071 0.000 0.866 1036 R CB 0.668 31.009 30.300 0.069 0.000 1.263 1036 R HN 0.028 nan 8.270 nan 0.000 0.475 1037 c N 1.921 120.576 118.600 0.091 0.000 2.256 1037 c HA 0.308 4.862 4.570 -0.026 0.000 0.333 1037 c C 0.500 174.679 174.090 0.148 0.000 1.183 1037 c CA -0.353 56.060 56.329 0.140 0.000 1.692 1037 c CB -0.233 42.339 42.510 0.103 0.000 2.274 1037 c HN 0.677 nan 8.230 nan 0.000 0.509 1038 K N 3.238 123.743 120.400 0.176 0.000 2.448 1038 K HA -0.028 4.277 4.320 -0.026 0.000 0.278 1038 K C 1.418 178.131 176.600 0.189 0.000 1.009 1038 K CA 0.069 56.441 56.287 0.141 0.000 0.995 1038 K CB 0.305 32.851 32.500 0.077 0.000 0.917 1038 K HN 0.785 nan 8.250 nan 0.000 0.481 1039 N N 2.609 121.381 118.700 0.119 0.000 2.188 1039 N HA -0.152 4.573 4.740 -0.026 0.000 0.184 1039 N C -0.296 175.292 175.510 0.129 0.000 1.018 1039 N CA 1.114 54.222 53.050 0.098 0.000 0.858 1039 N CB 0.332 38.856 38.487 0.062 0.000 0.989 1039 N HN 0.735 nan 8.380 nan 0.000 0.426 1040 Q N -0.717 119.140 119.800 0.095 0.000 2.482 1040 Q HA 0.431 4.755 4.340 -0.026 0.000 0.286 1040 Q C -1.934 174.005 176.000 -0.102 0.000 1.007 1040 Q CA -1.036 54.771 55.803 0.006 0.000 0.801 1040 Q CB 1.745 30.518 28.738 0.058 0.000 1.455 1040 Q HN 0.019 nan 8.270 nan 0.000 0.398 1041 N N -0.381 118.112 118.700 -0.346 0.000 2.647 1041 N HA 0.323 5.047 4.740 -0.026 0.000 0.259 1041 N C -1.963 173.294 175.510 -0.422 0.000 1.098 1041 N CA -0.117 52.729 53.050 -0.340 0.000 0.984 1041 N CB 2.688 40.893 38.487 -0.469 0.000 1.683 1041 N HN 0.640 nan 8.380 nan 0.000 0.501 1042 T N 2.708 117.166 114.554 -0.160 0.000 2.795 1042 T HA 0.489 4.824 4.350 -0.026 0.000 0.282 1042 T C -0.899 173.648 174.700 -0.256 0.000 0.980 1042 T CA -0.020 62.057 62.100 -0.040 0.000 1.012 1042 T CB 0.107 69.021 68.868 0.076 0.000 0.936 1042 T HN 0.256 nan 8.240 nan 0.000 0.457 1043 F N 2.684 122.610 119.950 -0.041 0.000 2.411 1043 F HA 0.454 4.967 4.527 -0.024 0.000 0.352 1043 F C 0.206 175.955 175.800 -0.085 0.000 1.123 1043 F CA -1.083 56.864 58.000 -0.088 0.000 1.044 1043 F CB 0.800 39.733 39.000 -0.111 0.000 1.135 1043 F HN 0.235 nan 8.300 nan 0.000 0.461 1044 L N 4.832 126.071 121.223 0.026 0.000 2.319 1044 L HA 0.272 4.597 4.340 -0.026 0.000 0.280 1044 L C 0.002 176.879 176.870 0.012 0.000 1.099 1044 L CA -0.411 54.400 54.840 -0.048 0.000 0.828 1044 L CB 0.732 42.648 42.059 -0.238 0.000 1.150 1044 L HN 0.552 nan 8.230 nan 0.000 0.442 1045 L N 3.920 125.156 121.223 0.021 0.000 2.423 1045 L HA 0.257 4.582 4.340 -0.026 0.000 0.249 1045 L C 0.289 177.179 176.870 0.033 0.000 1.276 1045 L CA 0.191 55.045 54.840 0.024 0.000 1.199 1045 L CB -0.227 41.841 42.059 0.016 0.000 1.407 1045 L HN 0.672 nan 8.230 nan 0.000 0.410 1046 T N -0.682 113.896 114.554 0.039 0.000 2.778 1046 T HA 0.489 4.824 4.350 -0.026 0.000 0.293 1046 T C -0.233 174.513 174.700 0.076 0.000 1.144 1046 T CA -0.318 61.819 62.100 0.061 0.000 1.010 1046 T CB 1.966 70.884 68.868 0.084 0.000 1.325 1046 T HN 0.396 nan 8.240 nan 0.000 0.515 1047 T N 0.063 114.671 114.554 0.089 0.000 2.928 1047 T HA 0.441 4.775 4.350 -0.026 0.000 0.284 1047 T C 1.029 175.817 174.700 0.148 0.000 1.008 1047 T CA -0.595 61.579 62.100 0.123 0.000 1.057 1047 T CB 0.788 69.724 68.868 0.115 0.000 1.018 1047 T HN 0.485 nan 8.240 nan 0.000 0.493 1048 F N 2.016 122.002 119.950 0.060 0.000 2.126 1048 F HA -0.006 4.506 4.527 -0.024 0.000 0.299 1048 F C 2.565 178.331 175.800 -0.057 0.000 1.096 1048 F CA 1.988 60.011 58.000 0.039 0.000 1.255 1048 F CB -0.865 38.172 39.000 0.062 0.000 0.997 1048 F HN 0.792 nan 8.300 nan 0.000 0.479 1049 A N 0.287 123.148 122.820 0.068 0.000 1.940 1049 A HA -0.237 4.068 4.320 -0.026 0.000 0.219 1049 A C 2.040 179.564 177.584 -0.101 0.000 1.176 1049 A CA 1.960 53.970 52.037 -0.044 0.000 0.631 1049 A CB -0.918 18.176 19.000 0.157 0.000 0.814 1049 A HN 0.498 nan 8.150 nan 0.000 0.446 1050 N N 0.236 118.922 118.700 -0.024 0.000 2.120 1050 N HA -0.153 4.571 4.740 -0.026 0.000 0.188 1050 N C 1.860 177.349 175.510 -0.035 0.000 1.024 1050 N CA 1.982 55.031 53.050 -0.002 0.000 0.852 1050 N CB -0.744 37.778 38.487 0.059 0.000 1.003 1050 N HN 0.559 nan 8.380 nan 0.000 0.424 1051 V N -1.633 118.221 119.914 -0.099 0.000 2.453 1051 V HA -0.068 4.036 4.120 -0.026 0.000 0.247 1051 V C 2.175 178.085 176.094 -0.307 0.000 1.048 1051 V CA 1.134 63.362 62.300 -0.121 0.000 1.049 1051 V CB -0.932 30.799 31.823 -0.154 0.000 0.672 1051 V HN -0.002 nan 8.190 nan 0.000 0.457 1052 V N 2.187 121.791 119.914 -0.517 0.000 2.324 1052 V HA -0.316 3.788 4.120 -0.026 0.000 0.250 1052 V C 2.813 178.741 176.094 -0.277 0.000 1.060 1052 V CA 2.779 64.779 62.300 -0.501 0.000 1.042 1052 V CB -1.303 30.085 31.823 -0.726 0.000 0.650 1052 V HN 0.838 nan 8.190 nan 0.000 0.450 1053 N N 0.301 118.891 118.700 -0.183 0.000 2.244 1053 N HA -0.141 4.583 4.740 -0.026 0.000 0.183 1053 N C 1.782 177.227 175.510 -0.108 0.000 1.016 1053 N CA 1.564 54.552 53.050 -0.103 0.000 0.866 1053 N CB 0.039 38.498 38.487 -0.047 0.000 0.980 1053 N HN 0.365 nan 8.380 nan 0.000 0.430 1054 V N 1.160 121.013 119.914 -0.102 0.000 2.490 1054 V HA -0.249 3.856 4.120 -0.026 0.000 0.250 1054 V C 2.541 178.528 176.094 -0.179 0.000 1.061 1054 V CA 1.269 63.517 62.300 -0.088 0.000 1.064 1054 V CB -0.741 31.063 31.823 -0.032 0.000 0.670 1054 V HN 0.495 nan 8.190 nan 0.000 0.461 1055 c N 0.867 119.287 118.600 -0.300 0.000 2.409 1055 c HA -0.063 4.491 4.570 -0.026 0.000 0.284 1055 c C 2.646 176.366 174.090 -0.617 0.000 1.354 1055 c CA 0.766 56.733 56.329 -0.605 0.000 1.787 1055 c CB -1.766 40.484 42.510 -0.434 0.000 1.900 1055 c HN 0.687 nan 8.230 nan 0.000 0.520 1056 G N 0.341 108.968 108.800 -0.289 0.000 2.813 1056 G HA2 -0.010 3.934 3.960 -0.026 0.000 0.209 1056 G HA3 -0.010 3.934 3.960 -0.026 0.000 0.209 1056 G C 0.481 175.339 174.900 -0.070 0.000 1.150 1056 G CA 0.036 45.042 45.100 -0.157 0.000 0.785 1056 G HN 0.475 nan 8.290 nan 0.000 0.535 1057 N N 1.116 119.789 118.700 -0.044 0.000 2.354 1057 N HA 0.265 4.989 4.740 -0.026 0.000 0.246 1057 N C -2.555 173.064 175.510 0.181 0.000 1.285 1057 N CA -1.566 51.520 53.050 0.059 0.000 0.925 1057 N CB 0.275 38.800 38.487 0.063 0.000 1.174 1057 N HN -0.079 nan 8.380 nan 0.000 0.478 1058 P HA 0.041 nan 4.420 nan 0.000 0.266 1058 P C -0.573 176.775 177.300 0.080 0.000 1.193 1058 P CA 0.131 63.280 63.100 0.082 0.000 0.770 1058 P CB 0.343 32.050 31.700 0.011 0.000 0.836 1059 N N 1.944 120.647 118.700 0.005 0.000 2.479 1059 N HA 0.347 5.072 4.740 -0.026 0.000 0.257 1059 N C 0.094 175.501 175.510 -0.172 0.000 1.232 1059 N CA 0.277 53.201 53.050 -0.209 0.000 0.920 1059 N CB -0.015 38.396 38.487 -0.126 0.000 1.105 1059 N HN 0.420 nan 8.380 nan 0.000 0.444 1060 M N -2.138 117.326 119.600 -0.227 0.000 2.618 1060 M HA 0.519 4.983 4.480 -0.026 0.000 0.281 1060 M C -0.906 175.320 176.300 -0.123 0.000 1.267 1060 M CA -0.925 54.295 55.300 -0.134 0.000 0.845 1060 M CB 1.465 34.006 32.600 -0.097 0.000 1.732 1060 M HN 0.103 nan 8.290 nan 0.000 0.461 1061 T N 1.431 115.938 114.554 -0.079 0.000 2.916 1061 T HA 0.185 4.519 4.350 -0.026 0.000 0.303 1061 T C -0.213 174.460 174.700 -0.044 0.000 1.025 1061 T CA -0.105 61.960 62.100 -0.059 0.000 1.142 1061 T CB -0.195 68.648 68.868 -0.042 0.000 0.947 1061 T HN 0.663 nan 8.240 nan 0.000 0.544 1062 c N 7.300 125.882 118.600 -0.031 0.000 2.627 1062 c HA 0.163 4.718 4.570 -0.026 0.000 0.404 1062 c C -0.444 173.654 174.090 0.013 0.000 1.340 1062 c CA -1.330 55.001 56.329 0.004 0.000 1.758 1062 c CB -0.003 42.527 42.510 0.034 0.000 2.501 1062 c HN 0.718 nan 8.230 nan 0.000 0.588 1063 P HA -0.088 nan 4.420 nan 0.000 0.219 1063 P C 1.262 178.577 177.300 0.025 0.000 1.146 1063 P CA 1.371 64.480 63.100 0.014 0.000 0.808 1063 P CB 0.027 31.735 31.700 0.013 0.000 0.779 1064 S N -1.576 114.154 115.700 0.050 0.000 2.527 1064 S HA 0.008 4.462 4.470 -0.026 0.000 0.222 1064 S C 0.857 175.476 174.600 0.033 0.000 0.985 1064 S CA 0.259 58.493 58.200 0.056 0.000 0.921 1064 S CB -0.505 62.761 63.200 0.110 0.000 0.772 1064 S HN 0.156 nan 8.310 nan 0.000 0.529 1065 N N 0.812 119.522 118.700 0.018 0.000 2.629 1065 N HA 0.161 4.886 4.740 -0.026 0.000 0.277 1065 N C -0.559 174.943 175.510 -0.015 0.000 1.188 1065 N CA -0.181 52.864 53.050 -0.008 0.000 0.835 1065 N CB 0.989 39.455 38.487 -0.034 0.000 1.420 1065 N HN -0.050 nan 8.380 nan 0.000 0.542 1066 K N 0.037 120.429 120.400 -0.014 0.000 2.574 1066 K HA -0.009 4.296 4.320 -0.026 0.000 0.193 1066 K C 1.388 177.975 176.600 -0.023 0.000 1.035 1066 K CA 1.127 57.404 56.287 -0.017 0.000 0.982 1066 K CB 0.056 32.547 32.500 -0.014 0.000 0.795 1066 K HN 0.551 nan 8.250 nan 0.000 0.491 1067 T N -1.800 112.738 114.554 -0.026 0.000 3.086 1067 T HA 0.171 4.505 4.350 -0.026 0.000 0.250 1067 T C 0.544 175.223 174.700 -0.036 0.000 1.074 1067 T CA -0.501 61.582 62.100 -0.028 0.000 0.988 1067 T CB 0.208 69.059 68.868 -0.027 0.000 0.988 1067 T HN -0.136 nan 8.240 nan 0.000 0.530 1068 R N 1.252 121.728 120.500 -0.040 0.000 2.514 1068 R HA 0.580 4.904 4.340 -0.026 0.000 0.301 1068 R C -0.168 176.101 176.300 -0.051 0.000 0.962 1068 R CA -0.670 55.401 56.100 -0.048 0.000 0.882 1068 R CB 1.704 31.969 30.300 -0.059 0.000 1.143 1068 R HN 0.027 nan 8.270 nan 0.000 0.452 1069 K N 1.525 121.891 120.400 -0.058 0.000 2.564 1069 K HA 0.099 4.404 4.320 -0.026 0.000 0.205 1069 K C 0.104 176.639 176.600 -0.109 0.000 1.053 1069 K CA 0.030 56.271 56.287 -0.077 0.000 1.072 1069 K CB 0.166 32.632 32.500 -0.057 0.000 0.822 1069 K HN 0.477 nan 8.250 nan 0.000 0.497 1070 N N -0.528 118.116 118.700 -0.092 0.000 2.279 1070 N HA 0.057 4.781 4.740 -0.026 0.000 0.226 1070 N C -0.501 174.915 175.510 -0.157 0.000 1.126 1070 N CA -0.343 52.663 53.050 -0.073 0.000 0.846 1070 N CB -0.806 37.684 38.487 0.005 0.000 1.050 1070 N HN -0.035 nan 8.380 nan 0.000 0.502 1071 c N 0.853 119.287 118.600 -0.277 0.000 2.351 1071 c HA 0.505 5.060 4.570 -0.026 0.000 0.359 1071 c C -0.215 173.483 174.090 -0.653 0.000 1.193 1071 c CA -0.375 55.797 56.329 -0.262 0.000 2.270 1071 c CB 0.354 42.808 42.510 -0.093 0.000 2.369 1071 c HN 0.510 nan 8.230 nan 0.000 0.553 1072 H N 0.700 119.768 119.070 -0.004 0.000 2.947 1072 H HA 0.251 4.799 4.556 -0.013 0.000 0.354 1072 H C -0.862 174.459 175.328 -0.010 0.000 1.085 1072 H CA -0.394 55.649 56.048 -0.009 0.000 1.253 1072 H CB 1.197 30.940 29.762 -0.031 0.000 1.757 1072 H HN 0.708 nan 8.280 nan 0.000 0.523 1073 H N 1.952 121.006 119.070 -0.026 0.000 2.525 1073 H HA 0.035 4.572 4.556 -0.031 0.000 0.339 1073 H C 0.853 176.081 175.328 -0.168 0.000 1.109 1073 H CA 0.476 56.458 56.048 -0.111 0.000 1.352 1073 H CB 1.419 31.099 29.762 -0.138 0.000 1.461 1073 H HN 0.745 nan 8.280 nan 0.000 0.533 1074 S N 2.759 118.140 115.700 -0.530 0.000 2.442 1074 S HA -0.051 4.403 4.470 -0.026 0.000 0.236 1074 S C 1.700 176.245 174.600 -0.091 0.000 1.007 1074 S CA 0.837 58.713 58.200 -0.540 0.000 0.965 1074 S CB -0.153 62.317 63.200 -1.217 0.000 0.773 1074 S HN 1.007 nan 8.310 nan 0.000 0.504 1075 G N 1.197 110.155 108.800 0.263 0.000 2.990 1075 G HA2 -0.334 3.610 3.960 -0.026 0.000 0.225 1075 G HA3 -0.334 3.610 3.960 -0.026 0.000 0.225 1075 G C 0.376 175.463 174.900 0.312 0.000 1.304 1075 G CA 0.549 45.783 45.100 0.224 0.000 0.816 1075 G HN 1.633 nan 8.290 nan 0.000 0.528 1076 S N 0.429 116.270 115.700 0.234 0.000 2.648 1076 S HA 0.770 5.225 4.470 -0.026 0.000 0.305 1076 S C -0.369 174.247 174.600 0.028 0.000 1.094 1076 S CA -0.440 57.883 58.200 0.205 0.000 0.983 1076 S CB 2.234 65.480 63.200 0.077 0.000 1.101 1076 S HN 0.673 nan 8.310 nan 0.000 0.514 1077 Q N 0.237 119.855 119.800 -0.303 0.000 2.354 1077 Q HA 0.575 4.900 4.340 -0.026 0.000 0.244 1077 Q C -0.184 175.733 176.000 -0.139 0.000 0.969 1077 Q CA -0.760 54.770 55.803 -0.456 0.000 0.885 1077 Q CB 1.315 29.688 28.738 -0.608 0.000 1.241 1077 Q HN 0.706 nan 8.270 nan 0.000 0.461 1078 V N -1.684 118.197 119.914 -0.055 0.000 3.040 1078 V HA 0.668 4.772 4.120 -0.026 0.000 0.312 1078 V C -2.782 173.311 176.094 -0.003 0.000 1.115 1078 V CA -3.031 59.282 62.300 0.022 0.000 0.998 1078 V CB 1.580 33.483 31.823 0.134 0.000 1.042 1078 V HN 0.591 nan 8.190 nan 0.000 0.433 1079 P HA 0.574 nan 4.420 nan 0.000 0.271 1079 P C -1.050 176.260 177.300 0.018 0.000 1.218 1079 P CA -0.077 63.025 63.100 0.002 0.000 0.780 1079 P CB 0.768 32.470 31.700 0.002 0.000 0.901 1080 L N 0.417 121.654 121.223 0.023 0.000 2.479 1080 L HA 0.728 5.052 4.340 -0.026 0.000 0.255 1080 L C -1.424 175.484 176.870 0.065 0.000 1.026 1080 L CA -0.741 54.126 54.840 0.044 0.000 0.842 1080 L CB 1.152 43.232 42.059 0.036 0.000 1.444 1080 L HN 0.047 nan 8.230 nan 0.000 0.409 1081 I N 1.226 121.860 120.570 0.108 0.000 2.447 1081 I HA 0.417 4.571 4.170 -0.026 0.000 0.287 1081 I C -0.957 175.275 176.117 0.191 0.000 1.023 1081 I CA -0.294 61.083 61.300 0.128 0.000 1.083 1081 I CB 1.167 39.226 38.000 0.099 0.000 1.245 1081 I HN 0.808 nan 8.210 nan 0.000 0.434 1082 H N 4.915 124.024 119.070 0.064 0.000 2.488 1082 H HA 0.521 5.063 4.556 -0.025 0.000 0.322 1082 H C -0.936 174.439 175.328 0.078 0.000 1.078 1082 H CA -0.051 56.027 56.048 0.050 0.000 1.260 1082 H CB 1.239 31.017 29.762 0.027 0.000 1.425 1082 H HN 0.624 nan 8.280 nan 0.000 0.471 1083 c N 5.560 123.958 118.600 -0.336 0.000 2.319 1083 c HA 0.462 5.016 4.570 -0.026 0.000 0.335 1083 c C -0.250 173.774 174.090 -0.110 0.000 1.274 1083 c CA -0.907 55.347 56.329 -0.126 0.000 1.806 1083 c CB -0.154 42.269 42.510 -0.145 0.000 2.329 1083 c HN 0.798 nan 8.230 nan 0.000 0.524 1084 N N 2.020 120.810 118.700 0.150 0.000 2.346 1084 N HA 0.337 5.061 4.740 -0.026 0.000 0.289 1084 N C -1.015 174.545 175.510 0.083 0.000 1.027 1084 N CA -0.596 52.535 53.050 0.135 0.000 0.864 1084 N CB 2.117 40.661 38.487 0.095 0.000 1.370 1084 N HN 0.568 nan 8.380 nan 0.000 0.481 1085 L N 2.674 123.826 121.223 -0.118 0.000 2.477 1085 L HA 0.105 4.429 4.340 -0.026 0.000 0.272 1085 L C 1.584 178.269 176.870 -0.308 0.000 1.157 1085 L CA 0.783 55.265 54.840 -0.598 0.000 0.889 1085 L CB 0.348 42.146 42.059 -0.436 0.000 1.158 1085 L HN 0.693 nan 8.230 nan 0.000 0.473 1086 T N -0.815 113.549 114.554 -0.315 0.000 3.015 1086 T HA 0.173 4.507 4.350 -0.026 0.000 0.250 1086 T C 0.554 175.169 174.700 -0.142 0.000 1.057 1086 T CA 0.492 62.498 62.100 -0.157 0.000 1.066 1086 T CB -0.039 68.772 68.868 -0.095 0.000 0.959 1086 T HN 0.563 nan 8.240 nan 0.000 0.488 1087 T N 3.317 117.754 114.554 -0.195 0.000 3.089 1087 T HA 0.416 4.750 4.350 -0.026 0.000 0.340 1087 T C -2.682 171.935 174.700 -0.138 0.000 1.008 1087 T CA -0.923 61.099 62.100 -0.131 0.000 1.096 1087 T CB 1.976 70.786 68.868 -0.096 0.000 1.024 1087 T HN -0.084 nan 8.240 nan 0.000 0.477 1088 P HA 0.051 nan 4.420 nan 0.000 0.242 1088 P C 0.675 177.950 177.300 -0.040 0.000 1.197 1088 P CA 0.126 63.179 63.100 -0.079 0.000 0.765 1088 P CB 0.129 31.798 31.700 -0.052 0.000 0.936 1089 S N 1.246 116.927 115.700 -0.031 0.000 3.494 1089 S HA -0.133 4.322 4.470 -0.026 0.000 0.161 1089 S C -0.816 173.783 174.600 -0.000 0.000 0.413 1089 S CA -0.258 57.935 58.200 -0.012 0.000 1.399 1089 S CB -0.627 62.570 63.200 -0.006 0.000 1.004 1089 S HN 0.154 nan 8.310 nan 0.000 0.280 1090 P HA -0.195 nan 4.420 nan 0.000 0.218 1090 P C 0.865 178.170 177.300 0.008 0.000 1.165 1090 P CA 1.443 64.546 63.100 0.006 0.000 0.922 1090 P CB 0.101 31.803 31.700 0.003 0.000 0.794 1091 Q N -0.180 119.624 119.800 0.005 0.000 2.404 1091 Q HA 0.280 4.605 4.340 -0.026 0.000 0.368 1091 Q C -0.836 175.168 176.000 0.006 0.000 0.939 1091 Q CA -0.352 55.455 55.803 0.006 0.000 1.099 1091 Q CB -1.217 27.524 28.738 0.004 0.000 1.284 1091 Q HN 0.258 nan 8.270 nan 0.000 0.421 1092 N N 0.131 118.836 118.700 0.008 0.000 4.099 1092 N HA 0.009 4.734 4.740 -0.026 0.000 0.152 1092 N C 0.455 175.973 175.510 0.014 0.000 1.436 1092 N CA 0.174 53.229 53.050 0.009 0.000 0.953 1092 N CB 0.181 38.671 38.487 0.005 0.000 1.748 1092 N HN 0.298 nan 8.380 nan 0.000 0.751 1093 I N -0.561 120.021 120.570 0.020 0.000 2.614 1093 I HA -0.085 4.069 4.170 -0.026 0.000 0.258 1093 I C 1.906 178.046 176.117 0.039 0.000 1.189 1093 I CA 1.327 62.647 61.300 0.034 0.000 1.462 1093 I CB -0.298 37.727 38.000 0.040 0.000 1.092 1093 I HN 0.338 nan 8.210 nan 0.000 0.442 1094 S N 1.036 116.751 115.700 0.024 0.000 2.515 1094 S HA -0.015 4.439 4.470 -0.026 0.000 0.231 1094 S C 1.308 175.927 174.600 0.030 0.000 0.987 1094 S CA 0.599 58.814 58.200 0.025 0.000 0.936 1094 S CB -0.599 62.607 63.200 0.010 0.000 0.766 1094 S HN 0.505 nan 8.310 nan 0.000 0.528 1095 N N 0.633 119.347 118.700 0.024 0.000 2.270 1095 N HA 0.258 4.982 4.740 -0.026 0.000 0.198 1095 N C -0.441 175.078 175.510 0.015 0.000 1.117 1095 N CA -0.186 52.874 53.050 0.017 0.000 0.845 1095 N CB -0.245 38.246 38.487 0.006 0.000 0.980 1095 N HN 0.385 nan 8.380 nan 0.000 0.486 1096 c N 1.681 120.300 118.600 0.032 0.000 2.662 1096 c HA 0.260 4.815 4.570 -0.026 0.000 0.420 1096 c C 0.927 175.037 174.090 0.033 0.000 1.314 1096 c CA -0.376 55.956 56.329 0.006 0.000 1.963 1096 c CB -0.437 42.101 42.510 0.047 0.000 2.686 1096 c HN 0.302 nan 8.230 nan 0.000 0.609 1097 R N 1.493 121.939 120.500 -0.090 0.000 2.807 1097 R HA 0.663 4.987 4.340 -0.026 0.000 0.276 1097 R C -1.696 174.459 176.300 -0.242 0.000 0.979 1097 R CA -0.544 55.542 56.100 -0.023 0.000 0.928 1097 R CB 1.487 31.778 30.300 -0.016 0.000 1.191 1097 R HN 0.639 nan 8.270 nan 0.000 0.471 1098 Y N -0.228 120.069 120.300 -0.004 0.000 2.536 1098 Y HA 0.598 5.131 4.550 -0.027 0.000 0.347 1098 Y C 0.070 175.968 175.900 -0.003 0.000 1.000 1098 Y CA -0.883 57.214 58.100 -0.006 0.000 1.051 1098 Y CB 2.230 40.686 38.460 -0.007 0.000 1.259 1098 Y HN 0.727 nan 8.280 nan 0.000 0.468 1099 A N 2.013 124.914 122.820 0.135 0.000 2.279 1099 A HA 0.682 4.986 4.320 -0.026 0.000 0.303 1099 A C -0.934 176.721 177.584 0.118 0.000 1.108 1099 A CA -0.661 51.435 52.037 0.099 0.000 0.830 1099 A CB 0.569 19.608 19.000 0.065 0.000 1.106 1099 A HN 0.708 nan 8.150 nan 0.000 0.493 1100 Q N 0.106 119.956 119.800 0.084 0.000 2.356 1100 Q HA 0.656 4.981 4.340 -0.026 0.000 0.270 1100 Q C -1.485 174.560 176.000 0.074 0.000 1.058 1100 Q CA -0.655 55.194 55.803 0.075 0.000 0.802 1100 Q CB 1.775 30.543 28.738 0.050 0.000 1.303 1100 Q HN 0.391 nan 8.270 nan 0.000 0.444 1101 T N 4.103 118.716 114.554 0.097 0.000 2.847 1101 T HA 0.471 4.806 4.350 -0.026 0.000 0.291 1101 T C -2.639 172.111 174.700 0.083 0.000 0.998 1101 T CA -1.334 60.820 62.100 0.090 0.000 0.967 1101 T CB 1.444 70.381 68.868 0.116 0.000 0.954 1101 T HN 0.464 nan 8.240 nan 0.000 0.441 1102 P HA 0.702 nan 4.420 nan 0.000 0.284 1102 P C -1.268 176.049 177.300 0.028 0.000 1.253 1102 P CA -0.502 62.621 63.100 0.038 0.000 0.800 1102 P CB 1.327 33.040 31.700 0.022 0.000 0.961 1103 A N 2.742 125.574 122.820 0.020 0.000 2.599 1103 A HA 0.640 4.945 4.320 -0.026 0.000 0.290 1103 A C -1.492 176.084 177.584 -0.014 0.000 1.101 1103 A CA -0.725 51.313 52.037 0.002 0.000 0.674 1103 A CB 0.940 19.941 19.000 0.000 0.000 1.277 1103 A HN 0.515 nan 8.150 nan 0.000 0.419 1104 N N -0.000 118.676 118.700 -0.039 0.000 2.483 1104 N HA 0.733 5.457 4.740 -0.026 0.000 0.267 1104 N C -0.975 174.460 175.510 -0.125 0.000 0.998 1104 N CA -0.028 52.978 53.050 -0.074 0.000 0.918 1104 N CB 1.485 39.923 38.487 -0.083 0.000 1.215 1104 N HN 0.658 nan 8.380 nan 0.000 0.500 1105 M N 1.283 120.802 119.600 -0.135 0.000 2.575 1105 M HA 0.501 4.966 4.480 -0.026 0.000 0.284 1105 M C -1.049 175.132 176.300 -0.199 0.000 1.253 1105 M CA -0.778 54.431 55.300 -0.152 0.000 0.861 1105 M CB 1.883 34.467 32.600 -0.026 0.000 1.733 1105 M HN 0.199 nan 8.290 nan 0.000 0.462 1106 F N 0.897 120.835 119.950 -0.021 0.000 2.403 1106 F HA 0.470 4.987 4.527 -0.017 0.000 0.320 1106 F C -0.083 175.654 175.800 -0.105 0.000 1.176 1106 F CA -0.013 57.902 58.000 -0.142 0.000 1.206 1106 F CB 0.382 39.250 39.000 -0.221 0.000 1.235 1106 F HN 0.436 nan 8.300 nan 0.000 0.565 1107 Y N -1.329 118.929 120.300 -0.070 0.000 2.581 1107 Y HA 0.811 5.345 4.550 -0.026 0.000 0.345 1107 Y C -1.500 174.281 175.900 -0.198 0.000 1.036 1107 Y CA -1.894 56.137 58.100 -0.116 0.000 1.042 1107 Y CB 1.109 39.522 38.460 -0.079 0.000 1.289 1107 Y HN 0.372 nan 8.280 nan 0.000 0.471 1108 I N 3.213 123.814 120.570 0.052 0.000 2.418 1108 I HA 0.514 4.668 4.170 -0.026 0.000 0.287 1108 I C -1.125 175.045 176.117 0.088 0.000 1.008 1108 I CA -1.146 60.160 61.300 0.010 0.000 1.104 1108 I CB 1.926 39.916 38.000 -0.016 0.000 1.264 1108 I HN 0.622 nan 8.210 nan 0.000 0.438 1109 V N 6.026 126.016 119.914 0.126 0.000 2.715 1109 V HA 0.805 4.909 4.120 -0.026 0.000 0.310 1109 V C -0.107 176.037 176.094 0.085 0.000 1.054 1109 V CA -0.369 61.974 62.300 0.072 0.000 0.928 1109 V CB 1.932 33.803 31.823 0.080 0.000 1.007 1109 V HN 0.802 nan 8.190 nan 0.000 0.437 1110 A N 5.233 128.104 122.820 0.084 0.000 2.309 1110 A HA 0.703 5.007 4.320 -0.026 0.000 0.298 1110 A C -0.280 177.330 177.584 0.044 0.000 1.165 1110 A CA -0.304 51.807 52.037 0.123 0.000 0.821 1110 A CB 0.362 19.477 19.000 0.190 0.000 1.102 1110 A HN 0.979 nan 8.150 nan 0.000 0.500 1111 c N 1.459 120.114 118.600 0.091 0.000 2.707 1111 c HA 0.850 5.405 4.570 -0.026 0.000 0.313 1111 c C -0.502 173.602 174.090 0.023 0.000 1.209 1111 c CA -0.654 55.673 56.329 -0.003 0.000 1.635 1111 c CB 1.610 44.066 42.510 -0.090 0.000 2.206 1111 c HN 0.925 nan 8.230 nan 0.000 0.485 1112 D N 0.604 121.006 120.400 0.003 0.000 2.579 1112 D HA 0.305 4.930 4.640 -0.026 0.000 0.257 1112 D C -1.001 175.323 176.300 0.040 0.000 1.176 1112 D CA -0.277 53.737 54.000 0.024 0.000 0.914 1112 D CB 1.212 42.022 40.800 0.017 0.000 1.431 1112 D HN 0.749 nan 8.370 nan 0.000 0.454 1113 N N -0.050 118.679 118.700 0.050 0.000 2.453 1113 N HA 0.011 4.736 4.740 -0.026 0.000 0.253 1113 N C 0.183 175.751 175.510 0.096 0.000 1.252 1113 N CA -0.188 52.901 53.050 0.065 0.000 0.917 1113 N CB 1.089 39.611 38.487 0.058 0.000 1.117 1113 N HN 0.421 nan 8.380 nan 0.000 0.442 1114 R N 0.015 120.580 120.500 0.109 0.000 2.827 1114 R HA 0.045 4.369 4.340 -0.026 0.000 0.269 1114 R C -0.213 176.165 176.300 0.131 0.000 1.048 1114 R CA -0.485 55.699 56.100 0.139 0.000 1.173 1114 R CB 0.200 30.587 30.300 0.146 0.000 1.070 1114 R HN 0.555 nan 8.270 nan 0.000 0.498 1115 D N 1.239 121.727 120.400 0.146 0.000 2.382 1115 D HA -0.038 4.586 4.640 -0.026 0.000 0.259 1115 D C 0.284 176.635 176.300 0.084 0.000 1.224 1115 D CA 0.136 54.207 54.000 0.118 0.000 0.894 1115 D CB 1.136 42.005 40.800 0.115 0.000 1.127 1115 D HN 0.570 nan 8.370 nan 0.000 0.487 1116 Q N 3.139 122.981 119.800 0.070 0.000 2.096 1116 Q HA -0.150 4.175 4.340 -0.026 0.000 0.204 1116 Q C 1.892 177.916 176.000 0.040 0.000 0.982 1116 Q CA 1.200 57.034 55.803 0.053 0.000 0.850 1116 Q CB 0.013 28.777 28.738 0.044 0.000 0.901 1116 Q HN 0.374 nan 8.270 nan 0.000 0.422 1117 R N 0.308 120.828 120.500 0.033 0.000 2.173 1117 R HA 0.103 4.427 4.340 -0.026 0.000 0.208 1117 R C 1.321 177.629 176.300 0.014 0.000 1.035 1117 R CA 0.894 57.005 56.100 0.018 0.000 1.004 1117 R CB 0.334 30.640 30.300 0.009 0.000 0.917 1117 R HN 0.199 nan 8.270 nan 0.000 0.462 1118 R N -0.711 119.801 120.500 0.021 0.000 2.342 1118 R HA 0.171 4.496 4.340 -0.026 0.000 0.204 1118 R C -0.305 176.012 176.300 0.027 0.000 0.882 1118 R CA -0.312 55.794 56.100 0.010 0.000 1.041 1118 R CB 0.642 30.938 30.300 -0.007 0.000 1.188 1118 R HN 0.040 nan 8.270 nan 0.000 0.598 1119 D N 2.816 123.252 120.400 0.059 0.000 2.302 1119 D HA 0.158 4.782 4.640 -0.026 0.000 0.248 1119 D C -2.229 174.114 176.300 0.072 0.000 1.094 1119 D CA -1.572 52.479 54.000 0.086 0.000 0.897 1119 D CB 1.266 42.148 40.800 0.137 0.000 1.200 1119 D HN -0.053 nan 8.370 nan 0.000 0.429 1120 P HA 0.097 nan 4.420 nan 0.000 0.268 1120 P C -2.029 175.296 177.300 0.042 0.000 1.204 1120 P CA -1.087 62.037 63.100 0.039 0.000 0.768 1120 P CB 0.326 32.039 31.700 0.021 0.000 0.842 1121 P HA -0.146 nan 4.420 nan 0.000 0.225 1121 P C 1.578 178.867 177.300 -0.020 0.000 1.148 1121 P CA 0.963 64.070 63.100 0.012 0.000 0.779 1121 P CB 0.033 31.733 31.700 0.001 0.000 0.780 1122 Q N -0.481 119.261 119.800 -0.098 0.000 2.133 1122 Q HA -0.193 4.132 4.340 -0.026 0.000 0.208 1122 Q C -0.194 175.646 176.000 -0.267 0.000 0.991 1122 Q CA 1.431 57.078 55.803 -0.259 0.000 0.867 1122 Q CB -0.242 28.222 28.738 -0.457 0.000 0.911 1122 Q HN 0.226 nan 8.270 nan 0.000 0.417 1123 Y N -0.084 120.268 120.300 0.087 0.000 2.555 1123 Y HA 0.284 4.819 4.550 -0.024 0.000 0.326 1123 Y C -1.787 174.157 175.900 0.074 0.000 0.984 1123 Y CA -2.946 55.209 58.100 0.092 0.000 1.298 1123 Y CB 1.557 40.117 38.460 0.167 0.000 1.094 1123 Y HN 0.140 nan 8.280 nan 0.000 0.500 1124 P HA -0.081 nan 4.420 nan 0.000 0.218 1124 P C 0.055 177.418 177.300 0.104 0.000 1.149 1124 P CA 1.038 64.207 63.100 0.116 0.000 0.817 1124 P CB 0.889 32.635 31.700 0.077 0.000 0.785 1125 V N 1.413 121.383 119.914 0.094 0.000 2.540 1125 V HA 0.375 4.480 4.120 -0.026 0.000 0.302 1125 V C 0.133 176.220 176.094 -0.012 0.000 1.035 1125 V CA -0.851 61.465 62.300 0.026 0.000 0.873 1125 V CB 2.228 34.034 31.823 -0.028 0.000 0.992 1125 V HN -0.083 nan 8.190 nan 0.000 0.428 1126 V N 2.945 122.845 119.914 -0.024 0.000 3.007 1126 V HA 0.772 4.876 4.120 -0.026 0.000 0.311 1126 V C -2.831 173.163 176.094 -0.166 0.000 1.120 1126 V CA -2.606 59.651 62.300 -0.071 0.000 0.980 1126 V CB 2.407 34.316 31.823 0.144 0.000 1.033 1126 V HN 0.658 nan 8.190 nan 0.000 0.429 1127 P HA 0.283 nan 4.420 nan 0.000 0.275 1127 P C 0.327 177.371 177.300 -0.427 0.000 1.227 1127 P CA 0.175 62.914 63.100 -0.601 0.000 0.781 1127 P CB 1.782 32.728 31.700 -1.258 0.000 0.906 1128 V N -0.747 119.029 119.914 -0.231 0.000 3.497 1128 V HA 0.353 4.458 4.120 -0.026 0.000 0.272 1128 V C 0.115 176.398 176.094 0.315 0.000 1.474 1128 V CA 0.373 62.748 62.300 0.124 0.000 1.025 1128 V CB -0.930 30.937 31.823 0.073 0.000 0.820 1128 V HN 0.707 nan 8.190 nan 0.000 0.437 1129 H N -0.077 119.063 119.070 0.117 0.000 3.086 1129 H HA 0.650 5.187 4.556 -0.032 0.000 0.353 1129 H C -1.793 173.655 175.328 0.200 0.000 1.134 1129 H CA -0.701 55.470 56.048 0.205 0.000 1.248 1129 H CB 1.813 31.595 29.762 0.035 0.000 1.878 1129 H HN 0.213 nan 8.280 nan 0.000 0.527 1130 L N 4.710 125.771 121.223 -0.270 0.000 2.259 1130 L HA 0.301 4.625 4.340 -0.026 0.000 0.288 1130 L C 0.421 176.862 176.870 -0.716 0.000 1.051 1130 L CA 0.326 54.917 54.840 -0.415 0.000 0.824 1130 L CB 0.503 42.142 42.059 -0.702 0.000 1.206 1130 L HN 0.939 nan 8.230 nan 0.000 0.429 1131 D N 3.167 123.211 120.400 -0.594 0.000 2.183 1131 D HA 0.059 4.684 4.640 -0.026 0.000 0.205 1131 D C 0.411 176.626 176.300 -0.143 0.000 0.962 1131 D CA 0.830 54.596 54.000 -0.391 0.000 0.849 1131 D CB 0.416 41.178 40.800 -0.063 0.000 0.978 1131 D HN 0.554 nan 8.370 nan 0.000 0.488 1132 R N -0.428 120.011 120.500 -0.102 0.000 2.634 1132 R HA 0.380 4.704 4.340 -0.026 0.000 0.263 1132 R C -1.640 174.647 176.300 -0.022 0.000 1.060 1132 R CA -0.749 55.323 56.100 -0.047 0.000 0.898 1132 R CB 0.997 31.289 30.300 -0.013 0.000 1.253 1132 R HN 0.075 nan 8.270 nan 0.000 0.461 1133 I N 1.471 122.027 120.570 -0.024 0.000 2.530 1133 I HA 0.649 4.804 4.170 -0.026 0.000 0.297 1133 I C -0.853 175.276 176.117 0.021 0.000 1.011 1133 I CA -0.898 60.408 61.300 0.010 0.000 1.107 1133 I CB 1.760 39.745 38.000 -0.026 0.000 1.285 1133 I HN 0.516 nan 8.210 nan 0.000 0.436 1134 I N 0.000 120.616 120.570 0.077 0.000 2.984 1134 I HA 0.000 4.154 4.170 -0.026 0.000 0.288 1134 I CA 0.000 61.369 61.300 0.114 0.000 1.566 1134 I CB 0.000 38.097 38.000 0.161 0.000 1.214 1134 I HN 0.000 nan 8.210 nan 0.000 0.494