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 2bw7_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 TCVINPNM 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 0.000 174.701 174.600 0.169 0.000 1.055 1002 S CA 0.000 58.265 58.200 0.108 0.000 1.107 1002 S CB 0.000 63.215 63.200 0.025 0.000 0.593 1003 H N 1.173 120.232 119.070 -0.018 0.000 2.960 1003 H HA 0.687 5.151 4.556 -0.153 0.000 0.323 1003 H C -1.375 173.937 175.328 -0.028 0.000 1.326 1003 H CA -1.034 55.001 56.048 -0.021 0.000 1.124 1003 H CB 1.410 31.153 29.762 -0.031 0.000 1.853 1003 H HN 0.892 nan 8.280 nan 0.000 0.536 1004 M N 1.810 121.397 119.600 -0.022 0.000 2.205 1004 M HA 0.358 4.747 4.480 -0.152 0.000 0.344 1004 M C -0.233 176.022 176.300 -0.075 0.000 1.085 1004 M CA -0.909 54.339 55.300 -0.086 0.000 1.001 1004 M CB 1.265 33.858 32.600 -0.011 0.000 1.626 1004 M HN 0.632 nan 8.290 nan 0.000 0.442 1005 R N 5.906 126.326 120.500 -0.133 0.000 2.480 1005 R HA 0.249 4.498 4.340 -0.152 0.000 0.303 1005 R C -2.535 173.700 176.300 -0.108 0.000 0.985 1005 R CA -0.537 55.498 56.100 -0.108 0.000 1.051 1005 R CB -0.058 30.183 30.300 -0.097 0.000 0.935 1005 R HN 0.381 nan 8.270 nan 0.000 0.410 1006 P HA 0.001 nan 4.420 nan 0.000 0.268 1006 P C -1.168 176.091 177.300 -0.068 0.000 1.208 1006 P CA 0.203 63.181 63.100 -0.204 0.000 0.777 1006 P CB 0.587 31.958 31.700 -0.547 0.000 0.875 1007 E N 1.504 121.699 120.200 -0.009 0.000 2.449 1007 E HA 0.547 4.806 4.350 -0.152 0.000 0.278 1007 E C -3.085 173.539 176.600 0.040 0.000 0.992 1007 E CA -2.752 53.659 56.400 0.018 0.000 0.807 1007 E CB 0.740 30.446 29.700 0.011 0.000 1.350 1007 E HN 0.050 nan 8.360 nan 0.000 0.462 1008 P HA 0.166 nan 4.420 nan 0.000 0.271 1008 P C -1.127 176.197 177.300 0.041 0.000 1.220 1008 P CA -0.075 63.051 63.100 0.043 0.000 0.768 1008 P CB 0.468 32.191 31.700 0.038 0.000 0.848 1009 R N 3.165 123.691 120.500 0.044 0.000 2.626 1009 R HA 0.506 4.755 4.340 -0.152 0.000 0.274 1009 R C -1.573 174.752 176.300 0.042 0.000 1.031 1009 R CA -1.020 55.108 56.100 0.046 0.000 0.898 1009 R CB 0.930 31.267 30.300 0.061 0.000 1.222 1009 R HN 0.294 nan 8.270 nan 0.000 0.455 1010 L N 6.647 127.892 121.223 0.036 0.000 2.369 1010 L HA 0.432 4.681 4.340 -0.152 0.000 0.279 1010 L C -0.678 176.208 176.870 0.027 0.000 1.108 1010 L CA 0.346 55.201 54.840 0.024 0.000 0.852 1010 L CB 0.283 42.356 42.059 0.023 0.000 1.169 1010 L HN 0.635 nan 8.230 nan 0.000 0.452 1011 I N 0.510 121.093 120.570 0.022 0.000 3.174 1011 I HA 0.671 4.750 4.170 -0.152 0.000 0.313 1011 I C -0.745 175.385 176.117 0.022 0.000 1.155 1011 I CA -0.686 60.640 61.300 0.044 0.000 0.977 1011 I CB 2.450 40.495 38.000 0.076 0.000 1.248 1011 I HN 0.329 nan 8.210 nan 0.000 0.453 1012 T N 3.329 117.927 114.554 0.074 0.000 2.856 1012 T HA 0.696 4.955 4.350 -0.152 0.000 0.283 1012 T C -0.436 174.368 174.700 0.174 0.000 1.008 1012 T CA -0.330 61.803 62.100 0.055 0.000 0.997 1012 T CB 1.553 70.412 68.868 -0.016 0.000 0.992 1012 T HN 0.405 nan 8.240 nan 0.000 0.454 1013 I N 3.023 123.691 120.570 0.163 0.000 2.436 1013 I HA 0.494 4.573 4.170 -0.152 0.000 0.289 1013 I C -0.804 175.459 176.117 0.243 0.000 1.010 1013 I CA -0.924 60.517 61.300 0.236 0.000 1.098 1013 I CB 2.027 40.176 38.000 0.249 0.000 1.266 1013 I HN 0.341 nan 8.210 nan 0.000 0.434 1014 L N 6.265 127.644 121.223 0.260 0.000 2.313 1014 L HA 0.568 4.817 4.340 -0.152 0.000 0.283 1014 L C -1.692 175.300 176.870 0.202 0.000 1.013 1014 L CA -0.413 54.559 54.840 0.219 0.000 0.816 1014 L CB 1.398 43.584 42.059 0.211 0.000 1.236 1014 L HN 0.491 nan 8.230 nan 0.000 0.419 1015 F N 4.157 124.172 119.950 0.108 0.000 2.445 1015 F HA 0.426 4.938 4.527 -0.024 0.000 0.348 1015 F C 0.098 175.954 175.800 0.094 0.000 1.125 1015 F CA -0.346 57.710 58.000 0.093 0.000 0.983 1015 F CB 1.812 40.863 39.000 0.085 0.000 1.198 1015 F HN 0.536 nan 8.300 nan 0.000 0.436 1016 S N 2.862 118.647 115.700 0.143 0.000 2.549 1016 S HA 0.714 5.093 4.470 -0.152 0.000 0.297 1016 S C -1.363 173.345 174.600 0.180 0.000 1.115 1016 S CA -0.596 57.680 58.200 0.125 0.000 1.059 1016 S CB 2.113 65.212 63.200 -0.168 0.000 1.046 1016 S HN 0.563 nan 8.310 nan 0.000 0.506 1017 D N 1.208 121.758 120.400 0.250 0.000 2.891 1017 D HA 0.320 4.869 4.640 -0.152 0.000 0.224 1017 D C -0.593 175.837 176.300 0.217 0.000 1.321 1017 D CA -0.451 53.675 54.000 0.209 0.000 0.929 1017 D CB 1.071 42.009 40.800 0.229 0.000 1.551 1017 D HN 0.653 nan 8.370 nan 0.000 0.574 1018 I N 2.443 123.066 120.570 0.088 0.000 2.710 1018 I HA 0.020 4.099 4.170 -0.152 0.000 0.286 1018 I C 0.502 176.685 176.117 0.110 0.000 1.181 1018 I CA -0.229 61.105 61.300 0.057 0.000 1.430 1018 I CB 0.858 38.749 38.000 -0.181 0.000 1.367 1018 I HN 0.173 nan 8.210 nan 0.000 0.577 1019 V N 6.360 126.347 119.914 0.122 0.000 2.470 1019 V HA 0.162 4.191 4.120 -0.152 0.000 0.276 1019 V C 1.088 177.233 176.094 0.084 0.000 1.040 1019 V CA 0.274 62.631 62.300 0.095 0.000 1.008 1019 V CB 0.423 32.289 31.823 0.071 0.000 0.990 1019 V HN 1.133 nan 8.190 nan 0.000 0.477 1020 G N 4.664 113.512 108.800 0.080 0.000 2.371 1020 G HA2 -0.328 3.541 3.960 -0.152 0.000 0.299 1020 G HA3 -0.328 3.541 3.960 -0.152 0.000 0.299 1020 G C 0.411 175.354 174.900 0.072 0.000 1.014 1020 G CA 0.654 45.790 45.100 0.061 0.000 1.097 1020 G HN 0.829 nan 8.290 nan 0.000 0.512 1021 F N 0.710 120.629 119.950 -0.053 0.000 2.171 1021 F HA -0.082 4.355 4.527 -0.150 0.000 0.300 1021 F C 2.623 178.379 175.800 -0.073 0.000 1.090 1021 F CA 2.464 60.412 58.000 -0.087 0.000 1.293 1021 F CB -0.374 38.568 39.000 -0.098 0.000 1.013 1021 F HN 0.270 nan 8.300 nan 0.000 0.486 1022 T N 0.973 115.520 114.554 -0.010 0.000 2.597 1022 T HA -0.284 3.975 4.350 -0.152 0.000 0.267 1022 T C 2.027 176.629 174.700 -0.163 0.000 1.053 1022 T CA 2.139 64.186 62.100 -0.089 0.000 1.165 1022 T CB -0.387 68.475 68.868 -0.010 0.000 0.863 1022 T HN 0.287 nan 8.240 nan 0.000 0.427 1023 R N 1.034 121.467 120.500 -0.112 0.000 2.139 1023 R HA -0.105 4.144 4.340 -0.152 0.000 0.243 1023 R C 2.539 178.743 176.300 -0.160 0.000 1.145 1023 R CA 1.746 57.781 56.100 -0.109 0.000 0.976 1023 R CB -0.503 29.758 30.300 -0.066 0.000 0.866 1023 R HN 0.613 nan 8.270 nan 0.000 0.449 1024 M N -1.890 117.562 119.600 -0.246 0.000 2.492 1024 M HA 0.221 4.610 4.480 -0.152 0.000 0.255 1024 M C 1.278 177.345 176.300 -0.389 0.000 1.139 1024 M CA 1.146 56.275 55.300 -0.285 0.000 1.096 1024 M CB 0.563 32.989 32.600 -0.290 0.000 1.360 1024 M HN -0.230 nan 8.290 nan 0.000 0.480 1025 S N 1.602 116.998 115.700 -0.507 0.000 2.555 1025 S HA 0.072 4.451 4.470 -0.152 0.000 0.230 1025 S C 1.325 175.773 174.600 -0.254 0.000 0.978 1025 S CA 0.719 58.629 58.200 -0.484 0.000 0.934 1025 S CB -0.326 62.560 63.200 -0.522 0.000 0.766 1025 S HN 0.609 nan 8.310 nan 0.000 0.533 1026 N N 1.210 119.789 118.700 -0.202 0.000 2.499 1026 N HA 0.213 4.862 4.740 -0.152 0.000 0.182 1026 N C 1.838 177.279 175.510 -0.115 0.000 1.034 1026 N CA 0.882 53.854 53.050 -0.129 0.000 0.882 1026 N CB -0.426 38.000 38.487 -0.101 0.000 1.125 1026 N HN 0.333 nan 8.380 nan 0.000 0.436 1027 A N 2.116 124.859 122.820 -0.128 0.000 1.873 1027 A HA 0.059 4.288 4.320 -0.152 0.000 0.215 1027 A C 1.492 179.013 177.584 -0.104 0.000 1.186 1027 A CA 0.770 52.745 52.037 -0.103 0.000 0.616 1027 A CB -0.580 18.359 19.000 -0.102 0.000 0.823 1027 A HN 0.094 nan 8.150 nan 0.000 0.442 1028 L N -0.993 120.146 121.223 -0.140 0.000 2.600 1028 L HA 0.313 4.562 4.340 -0.152 0.000 0.221 1028 L C 0.595 177.398 176.870 -0.112 0.000 1.197 1028 L CA -0.681 54.082 54.840 -0.129 0.000 0.838 1028 L CB 0.091 42.047 42.059 -0.173 0.000 1.474 1028 L HN 0.620 nan 8.230 nan 0.000 0.514 1029 Q N -1.492 118.252 119.800 -0.094 0.000 2.399 1029 Q HA 0.297 4.546 4.340 -0.152 0.000 0.276 1029 Q C 0.469 176.427 176.000 -0.069 0.000 1.098 1029 Q CA -0.521 55.239 55.803 -0.072 0.000 0.827 1029 Q CB 1.783 30.492 28.738 -0.049 0.000 1.386 1029 Q HN 0.507 nan 8.270 nan 0.000 0.443 1030 S N 0.713 116.381 115.700 -0.053 0.000 2.412 1030 S HA -0.386 3.993 4.470 -0.152 0.000 0.246 1030 S C 1.692 176.275 174.600 -0.029 0.000 1.073 1030 S CA 2.643 60.821 58.200 -0.037 0.000 1.186 1030 S CB -0.310 62.877 63.200 -0.022 0.000 1.084 1030 S HN 0.760 nan 8.310 nan 0.000 0.434 1031 Q N 0.443 120.230 119.800 -0.022 0.000 2.096 1031 Q HA 0.020 4.269 4.340 -0.152 0.000 0.204 1031 Q C 2.253 178.241 176.000 -0.020 0.000 0.982 1031 Q CA 1.936 57.732 55.803 -0.013 0.000 0.850 1031 Q CB -1.280 27.454 28.738 -0.007 0.000 0.901 1031 Q HN 0.666 nan 8.270 nan 0.000 0.422 1032 G N -0.822 107.954 108.800 -0.041 0.000 2.433 1032 G HA2 -0.215 3.654 3.960 -0.152 0.000 0.216 1032 G HA3 -0.215 3.654 3.960 -0.152 0.000 0.216 1032 G C 1.493 176.337 174.900 -0.094 0.000 1.186 1032 G CA 0.973 46.034 45.100 -0.065 0.000 0.779 1032 G HN 0.290 nan 8.290 nan 0.000 0.543 1033 V N 1.854 121.705 119.914 -0.105 0.000 2.231 1033 V HA -0.230 3.799 4.120 -0.152 0.000 0.248 1033 V C 3.395 179.493 176.094 0.007 0.000 1.054 1033 V CA 2.388 64.628 62.300 -0.099 0.000 1.015 1033 V CB -1.129 30.619 31.823 -0.127 0.000 0.638 1033 V HN 0.502 nan 8.190 nan 0.000 0.444 1034 A N -0.725 122.102 122.820 0.012 0.000 1.892 1034 A HA -0.263 3.966 4.320 -0.152 0.000 0.218 1034 A C 2.210 179.812 177.584 0.030 0.000 1.188 1034 A CA 2.040 54.096 52.037 0.032 0.000 0.631 1034 A CB -0.526 18.487 19.000 0.021 0.000 0.822 1034 A HN 0.537 nan 8.150 nan 0.000 0.447 1035 E N -0.549 119.663 120.200 0.020 0.000 2.106 1035 E HA -0.117 4.142 4.350 -0.152 0.000 0.192 1035 E C 2.040 178.685 176.600 0.073 0.000 0.984 1035 E CA 0.961 57.391 56.400 0.050 0.000 0.806 1035 E CB -0.445 29.289 29.700 0.056 0.000 0.750 1035 E HN 0.666 nan 8.360 nan 0.000 0.458 1036 L N 0.411 121.606 121.223 -0.046 0.000 2.093 1036 L HA -0.114 4.135 4.340 -0.152 0.000 0.208 1036 L C 2.399 179.250 176.870 -0.032 0.000 1.085 1036 L CA 0.868 55.564 54.840 -0.241 0.000 0.755 1036 L CB -0.139 41.533 42.059 -0.645 0.000 0.904 1036 L HN 0.137 nan 8.230 nan 0.000 0.435 1037 L N -0.213 121.019 121.223 0.015 0.000 1.994 1037 L HA -0.245 4.004 4.340 -0.152 0.000 0.208 1037 L C 2.354 179.260 176.870 0.060 0.000 1.071 1037 L CA 1.548 56.398 54.840 0.016 0.000 0.745 1037 L CB -0.541 41.508 42.059 -0.016 0.000 0.892 1037 L HN 0.425 nan 8.230 nan 0.000 0.431 1038 N N 0.098 118.826 118.700 0.047 0.000 2.149 1038 N HA -0.231 4.418 4.740 -0.152 0.000 0.188 1038 N C 1.644 177.204 175.510 0.083 0.000 1.019 1038 N CA 1.476 54.544 53.050 0.030 0.000 0.857 1038 N CB -0.152 38.357 38.487 0.037 0.000 0.997 1038 N HN 0.467 nan 8.380 nan 0.000 0.426 1039 E N -0.499 119.822 120.200 0.203 0.000 2.072 1039 E HA -0.183 4.076 4.350 -0.152 0.000 0.191 1039 E C 1.736 178.499 176.600 0.270 0.000 0.985 1039 E CA 0.682 57.235 56.400 0.255 0.000 0.801 1039 E CB -0.206 29.754 29.700 0.434 0.000 0.750 1039 E HN 0.394 nan 8.360 nan 0.000 0.452 1040 Y N 1.724 122.206 120.300 0.303 0.000 2.070 1040 Y HA -0.238 4.219 4.550 -0.156 0.000 0.280 1040 Y C 2.001 177.902 175.900 0.002 0.000 1.148 1040 Y CA 1.568 59.812 58.100 0.240 0.000 1.125 1040 Y CB -0.339 38.256 38.460 0.224 0.000 0.975 1040 Y HN -0.066 nan 8.280 nan 0.000 0.492 1041 L N -0.402 120.764 121.223 -0.095 0.000 2.079 1041 L HA -0.202 4.047 4.340 -0.152 0.000 0.210 1041 L C 2.691 179.419 176.870 -0.237 0.000 1.081 1041 L CA 1.295 55.918 54.840 -0.363 0.000 0.752 1041 L CB -1.310 40.394 42.059 -0.592 0.000 0.896 1041 L HN 0.458 nan 8.230 nan 0.000 0.433 1042 G N -0.602 108.129 108.800 -0.115 0.000 2.421 1042 G HA2 -0.212 3.657 3.960 -0.152 0.000 0.216 1042 G HA3 -0.212 3.657 3.960 -0.152 0.000 0.216 1042 G C 1.496 176.352 174.900 -0.074 0.000 1.171 1042 G CA 0.331 45.395 45.100 -0.060 0.000 0.775 1042 G HN 0.247 nan 8.290 nan 0.000 0.543 1043 E N 0.167 120.308 120.200 -0.099 0.000 2.047 1043 E HA -0.058 4.201 4.350 -0.152 0.000 0.191 1043 E C 2.746 179.258 176.600 -0.147 0.000 0.987 1043 E CA 0.694 57.029 56.400 -0.108 0.000 0.799 1043 E CB -0.310 29.324 29.700 -0.111 0.000 0.752 1043 E HN 0.276 nan 8.360 nan 0.000 0.449 1044 M N 0.605 120.034 119.600 -0.286 0.000 2.117 1044 M HA -0.115 4.274 4.480 -0.152 0.000 0.262 1044 M C 2.460 178.685 176.300 -0.124 0.000 1.065 1044 M CA 1.888 57.008 55.300 -0.302 0.000 1.114 1044 M CB -1.835 30.422 32.600 -0.572 0.000 1.361 1044 M HN 0.156 nan 8.290 nan 0.000 0.408 1045 T N -1.740 112.776 114.554 -0.063 0.000 2.867 1045 T HA -0.141 4.118 4.350 -0.152 0.000 0.268 1045 T C 1.966 176.704 174.700 0.062 0.000 1.057 1045 T CA 1.160 63.286 62.100 0.045 0.000 1.136 1045 T CB -0.409 68.531 68.868 0.120 0.000 0.874 1045 T HN 0.393 nan 8.240 nan 0.000 0.466 1046 R N 1.481 121.998 120.500 0.028 0.000 2.081 1046 R HA 0.005 4.254 4.340 -0.152 0.000 0.235 1046 R C 2.695 179.058 176.300 0.105 0.000 1.131 1046 R CA 1.429 57.571 56.100 0.070 0.000 0.960 1046 R CB -0.802 29.512 30.300 0.023 0.000 0.856 1046 R HN 0.476 nan 8.270 nan 0.000 0.436 1047 A N 0.445 123.292 122.820 0.045 0.000 1.883 1047 A HA -0.120 4.109 4.320 -0.152 0.000 0.217 1047 A C 2.305 179.935 177.584 0.077 0.000 1.186 1047 A CA 1.707 53.772 52.037 0.046 0.000 0.624 1047 A CB -0.676 18.330 19.000 0.009 0.000 0.822 1047 A HN 0.237 nan 8.150 nan 0.000 0.444 1048 V N -1.373 118.590 119.914 0.082 0.000 2.295 1048 V HA -0.240 3.789 4.120 -0.152 0.000 0.246 1048 V C 2.288 178.429 176.094 0.079 0.000 1.049 1048 V CA 2.197 64.554 62.300 0.095 0.000 1.024 1048 V CB -0.884 30.968 31.823 0.049 0.000 0.648 1048 V HN 0.625 nan 8.190 nan 0.000 0.447 1049 F N 1.249 121.181 119.950 -0.030 0.000 2.134 1049 F HA -0.161 4.274 4.527 -0.154 0.000 0.299 1049 F C 2.384 178.174 175.800 -0.018 0.000 1.097 1049 F CA 1.876 59.853 58.000 -0.039 0.000 1.264 1049 F CB -0.214 38.765 39.000 -0.036 0.000 1.001 1049 F HN 0.242 nan 8.300 nan 0.000 0.479 1050 E N -0.535 119.675 120.200 0.016 0.000 2.338 1050 E HA -0.141 4.118 4.350 -0.152 0.000 0.197 1050 E C 0.595 177.138 176.600 -0.094 0.000 1.007 1050 E CA 0.589 56.954 56.400 -0.059 0.000 0.849 1050 E CB -0.246 29.477 29.700 0.038 0.000 0.774 1050 E HN 0.470 nan 8.360 nan 0.000 0.506 1051 N N 1.204 119.873 118.700 -0.051 0.000 2.321 1051 N HA -0.005 4.644 4.740 -0.152 0.000 0.242 1051 N C -0.475 175.034 175.510 -0.002 0.000 1.141 1051 N CA 0.127 53.180 53.050 0.006 0.000 0.864 1051 N CB 0.926 39.474 38.487 0.103 0.000 1.100 1051 N HN 0.056 nan 8.380 nan 0.000 0.510 1052 Q N -1.706 117.994 119.800 -0.166 0.000 2.468 1052 Q HA -0.150 4.099 4.340 -0.152 0.000 0.256 1052 Q C 0.524 176.408 176.000 -0.193 0.000 0.984 1052 Q CA 1.044 56.725 55.803 -0.203 0.000 1.110 1052 Q CB -2.397 26.275 28.738 -0.110 0.000 1.527 1052 Q HN 0.452 nan 8.270 nan 0.000 0.535 1053 G N -0.285 108.377 108.800 -0.230 0.000 2.547 1053 G HA2 0.546 4.415 3.960 -0.152 0.000 0.291 1053 G HA3 0.546 4.415 3.960 -0.152 0.000 0.291 1053 G C -0.618 174.059 174.900 -0.373 0.000 1.211 1053 G CA -0.007 44.743 45.100 -0.583 0.000 0.950 1053 G HN 0.050 nan 8.290 nan 0.000 0.504 1054 T N 0.193 114.483 114.554 -0.439 0.000 2.840 1054 T HA 0.337 4.596 4.350 -0.152 0.000 0.287 1054 T C -0.189 174.401 174.700 -0.183 0.000 0.991 1054 T CA -0.261 61.712 62.100 -0.213 0.000 0.964 1054 T CB 1.587 70.363 68.868 -0.154 0.000 0.954 1054 T HN 0.297 nan 8.240 nan 0.000 0.438 1055 V N 4.412 124.247 119.914 -0.132 0.000 2.397 1055 V HA 0.060 4.089 4.120 -0.152 0.000 0.262 1055 V C 1.550 177.532 176.094 -0.186 0.000 1.047 1055 V CA -0.023 62.179 62.300 -0.163 0.000 1.003 1055 V CB 0.749 32.457 31.823 -0.192 0.000 1.037 1055 V HN 0.925 nan 8.190 nan 0.000 0.480 1056 D N 4.734 125.042 120.400 -0.154 0.000 2.097 1056 D HA -0.056 4.493 4.640 -0.152 0.000 0.197 1056 D C 0.728 176.913 176.300 -0.192 0.000 0.984 1056 D CA 1.349 55.284 54.000 -0.109 0.000 0.826 1056 D CB 0.554 41.309 40.800 -0.076 0.000 0.973 1056 D HN 0.784 nan 8.370 nan 0.000 0.460 1057 K N -2.206 118.025 120.400 -0.282 0.000 2.772 1057 K HA 0.260 4.489 4.320 -0.152 0.000 0.292 1057 K C -1.544 174.872 176.600 -0.306 0.000 1.049 1057 K CA -0.811 55.262 56.287 -0.357 0.000 0.846 1057 K CB 0.034 32.430 32.500 -0.174 0.000 1.514 1057 K HN -0.137 nan 8.250 nan 0.000 0.373 1058 F N 1.039 120.946 119.950 -0.073 0.000 2.427 1058 F HA 0.474 4.907 4.527 -0.156 0.000 0.346 1058 F C -0.243 175.523 175.800 -0.056 0.000 1.120 1058 F CA -1.317 56.637 58.000 -0.077 0.000 1.033 1058 F CB 2.270 41.236 39.000 -0.057 0.000 1.126 1058 F HN 0.084 nan 8.300 nan 0.000 0.462 1059 V N 3.977 123.971 119.914 0.134 0.000 2.235 1059 V HA 0.501 4.530 4.120 -0.152 0.000 0.266 1059 V C 0.565 176.697 176.094 0.063 0.000 1.055 1059 V CA 0.066 62.420 62.300 0.089 0.000 0.844 1059 V CB 0.023 31.902 31.823 0.094 0.000 1.097 1059 V HN 1.158 nan 8.190 nan 0.000 0.453 1060 G N 4.270 113.095 108.800 0.041 0.000 2.559 1060 G HA2 -0.294 3.575 3.960 -0.152 0.000 0.282 1060 G HA3 -0.294 3.575 3.960 -0.152 0.000 0.282 1060 G C 0.572 175.375 174.900 -0.162 0.000 1.177 1060 G CA 0.445 45.525 45.100 -0.033 0.000 0.960 1060 G HN 0.772 nan 8.290 nan 0.000 0.540 1061 D N 1.904 122.143 120.400 -0.267 0.000 2.342 1061 D HA 0.534 5.083 4.640 -0.152 0.000 0.221 1061 D C 0.865 177.072 176.300 -0.155 0.000 1.101 1061 D CA 0.984 54.719 54.000 -0.442 0.000 0.837 1061 D CB 0.029 40.303 40.800 -0.876 0.000 0.938 1061 D HN 1.089 nan 8.370 nan 0.000 0.508 1062 A N 0.539 123.340 122.820 -0.033 0.000 2.325 1062 A HA 0.675 4.904 4.320 -0.152 0.000 0.333 1062 A C -0.421 177.170 177.584 0.011 0.000 1.155 1062 A CA -0.701 51.361 52.037 0.042 0.000 0.814 1062 A CB 1.090 20.176 19.000 0.144 0.000 1.206 1062 A HN 0.236 nan 8.150 nan 0.000 0.482 1063 I N 1.600 122.128 120.570 -0.070 0.000 2.509 1063 I HA 0.394 4.473 4.170 -0.152 0.000 0.293 1063 I C -0.372 175.511 176.117 -0.390 0.000 1.020 1063 I CA -0.165 61.086 61.300 -0.081 0.000 1.088 1063 I CB 2.077 40.073 38.000 -0.006 0.000 1.267 1063 I HN 0.713 nan 8.210 nan 0.000 0.430 1064 M N 5.981 125.346 119.600 -0.392 0.000 2.078 1064 M HA 0.685 5.074 4.480 -0.152 0.000 0.320 1064 M C -1.140 175.037 176.300 -0.205 0.000 0.969 1064 M CA -0.405 54.597 55.300 -0.496 0.000 0.929 1064 M CB 1.264 33.562 32.600 -0.503 0.000 1.504 1064 M HN 0.714 nan 8.290 nan 0.000 0.419 1065 A N 6.101 128.866 122.820 -0.091 0.000 2.330 1065 A HA 0.827 5.056 4.320 -0.152 0.000 0.327 1065 A C -1.337 176.251 177.584 0.005 0.000 1.155 1065 A CA -0.725 51.283 52.037 -0.049 0.000 0.803 1065 A CB 1.028 20.052 19.000 0.040 0.000 1.208 1065 A HN 0.906 nan 8.150 nan 0.000 0.477 1066 L N 1.440 122.574 121.223 -0.148 0.000 2.331 1066 L HA 0.556 4.805 4.340 -0.152 0.000 0.275 1066 L C -1.423 175.248 176.870 -0.331 0.000 1.022 1066 L CA -0.628 54.177 54.840 -0.058 0.000 0.812 1066 L CB 1.536 43.610 42.059 0.026 0.000 1.257 1066 L HN 0.720 nan 8.230 nan 0.000 0.435 1067 Y N 0.452 120.766 120.300 0.023 0.000 2.349 1067 Y HA 0.539 4.994 4.550 -0.158 0.000 0.324 1067 Y C 0.719 176.620 175.900 0.002 0.000 1.005 1067 Y CA -0.504 57.596 58.100 -0.001 0.000 1.240 1067 Y CB 1.911 40.357 38.460 -0.024 0.000 1.117 1067 Y HN 0.757 nan 8.280 nan 0.000 0.463 1068 G N 1.345 110.199 108.800 0.089 0.000 2.227 1068 G HA2 0.224 4.093 3.960 -0.152 0.000 0.168 1068 G HA3 0.224 4.093 3.960 -0.152 0.000 0.168 1068 G C -0.376 174.575 174.900 0.085 0.000 1.006 1068 G CA -0.226 44.917 45.100 0.072 0.000 0.684 1068 G HN 1.155 nan 8.290 nan 0.000 0.489 1069 A N -0.013 122.867 122.820 0.100 0.000 2.513 1069 A HA 0.860 5.089 4.320 -0.152 0.000 0.296 1069 A C -1.630 176.015 177.584 0.100 0.000 1.052 1069 A CA -0.332 51.831 52.037 0.209 0.000 0.714 1069 A CB 1.655 20.894 19.000 0.397 0.000 1.279 1069 A HN 0.040 nan 8.150 nan 0.000 0.397 1070 P HA -0.006 nan 4.420 nan 0.000 0.222 1070 P C -0.003 177.242 177.300 -0.092 0.000 1.153 1070 P CA 0.814 63.754 63.100 -0.267 0.000 0.798 1070 P CB 0.278 31.516 31.700 -0.771 0.000 0.796 1071 E N 1.573 121.713 120.200 -0.100 0.000 2.344 1071 E HA 0.108 4.367 4.350 -0.152 0.000 0.270 1071 E C 0.023 176.611 176.600 -0.019 0.000 1.021 1071 E CA 0.026 56.390 56.400 -0.061 0.000 0.887 1071 E CB 0.624 30.279 29.700 -0.076 0.000 0.997 1071 E HN 0.233 nan 8.360 nan 0.000 0.429 1072 E N 1.696 121.891 120.200 -0.008 0.000 2.415 1072 E HA 0.174 4.433 4.350 -0.152 0.000 0.262 1072 E C -0.143 176.457 176.600 0.000 0.000 1.038 1072 E CA 0.510 56.914 56.400 0.006 0.000 0.921 1072 E CB 0.620 30.323 29.700 0.005 0.000 0.950 1072 E HN 0.301 nan 8.360 nan 0.000 0.438 1073 M N 2.045 121.649 119.600 0.007 0.000 2.325 1073 M HA 0.195 4.584 4.480 -0.152 0.000 0.285 1073 M C -1.020 175.277 176.300 -0.006 0.000 1.119 1073 M CA -0.515 54.786 55.300 0.001 0.000 0.959 1073 M CB 1.557 34.165 32.600 0.015 0.000 1.737 1073 M HN 0.631 nan 8.290 nan 0.000 0.486 1074 S N 3.939 119.630 115.700 -0.016 0.000 2.566 1074 S HA 0.264 4.643 4.470 -0.152 0.000 0.280 1074 S C -2.325 172.236 174.600 -0.064 0.000 1.343 1074 S CA -0.583 57.603 58.200 -0.023 0.000 1.036 1074 S CB 0.301 63.491 63.200 -0.016 0.000 0.866 1074 S HN 0.606 nan 8.310 nan 0.000 0.526 1075 P HA -0.149 nan 4.420 nan 0.000 0.215 1075 P C 1.945 178.954 177.300 -0.485 0.000 1.157 1075 P CA 1.964 64.966 63.100 -0.163 0.000 0.874 1075 P CB -0.208 31.497 31.700 0.007 0.000 0.790 1076 S N -1.096 114.363 115.700 -0.401 0.000 2.383 1076 S HA -0.135 4.244 4.470 -0.152 0.000 0.227 1076 S C 1.917 176.325 174.600 -0.320 0.000 1.026 1076 S CA 0.952 58.831 58.200 -0.534 0.000 0.981 1076 S CB -1.054 62.137 63.200 -0.014 0.000 0.818 1076 S HN 0.023 nan 8.310 nan 0.000 0.472 1077 E N 1.671 121.764 120.200 -0.178 0.000 2.106 1077 E HA -0.098 4.161 4.350 -0.152 0.000 0.192 1077 E C 2.330 178.855 176.600 -0.126 0.000 0.984 1077 E CA 1.060 57.393 56.400 -0.112 0.000 0.806 1077 E CB -0.473 29.193 29.700 -0.057 0.000 0.750 1077 E HN 0.723 nan 8.360 nan 0.000 0.458 1078 Q N 0.147 119.861 119.800 -0.144 0.000 2.061 1078 Q HA -0.138 4.111 4.340 -0.152 0.000 0.204 1078 Q C 2.352 178.203 176.000 -0.249 0.000 0.984 1078 Q CA 1.601 57.341 55.803 -0.106 0.000 0.846 1078 Q CB -0.078 28.612 28.738 -0.079 0.000 0.902 1078 Q HN 0.112 nan 8.270 nan 0.000 0.421 1079 V N 0.668 120.390 119.914 -0.319 0.000 2.307 1079 V HA -0.275 3.754 4.120 -0.152 0.000 0.245 1079 V C 2.322 178.278 176.094 -0.230 0.000 1.045 1079 V CA 1.996 64.117 62.300 -0.299 0.000 1.024 1079 V CB -0.611 30.998 31.823 -0.357 0.000 0.651 1079 V HN 0.333 nan 8.190 nan 0.000 0.449 1080 R N -0.023 120.365 120.500 -0.187 0.000 2.117 1080 R HA -0.196 4.053 4.340 -0.152 0.000 0.243 1080 R C 2.486 178.712 176.300 -0.123 0.000 1.143 1080 R CA 1.841 57.874 56.100 -0.113 0.000 0.968 1080 R CB -0.140 30.115 30.300 -0.075 0.000 0.863 1080 R HN 0.443 nan 8.270 nan 0.000 0.444 1081 R N -0.595 119.810 120.500 -0.158 0.000 2.093 1081 R HA 0.046 4.295 4.340 -0.152 0.000 0.224 1081 R C 2.308 178.406 176.300 -0.338 0.000 1.101 1081 R CA 0.991 57.011 56.100 -0.133 0.000 0.979 1081 R CB -0.142 30.172 30.300 0.024 0.000 0.877 1081 R HN 0.230 nan 8.270 nan 0.000 0.441 1082 A N 1.250 123.640 122.820 -0.717 0.000 1.902 1082 A HA -0.122 4.107 4.320 -0.152 0.000 0.217 1082 A C 2.101 179.501 177.584 -0.307 0.000 1.181 1082 A CA 1.175 52.681 52.037 -0.885 0.000 0.623 1082 A CB -0.414 18.098 19.000 -0.814 0.000 0.818 1082 A HN 0.158 nan 8.150 nan 0.000 0.443 1083 I N -0.424 120.029 120.570 -0.195 0.000 2.286 1083 I HA -0.216 3.863 4.170 -0.152 0.000 0.245 1083 I C 2.962 179.059 176.117 -0.034 0.000 1.104 1083 I CA 0.928 62.185 61.300 -0.072 0.000 1.397 1083 I CB -0.396 37.578 38.000 -0.044 0.000 1.072 1083 I HN 0.349 nan 8.210 nan 0.000 0.417 1084 A N 0.534 123.326 122.820 -0.047 0.000 1.940 1084 A HA -0.205 4.024 4.320 -0.152 0.000 0.219 1084 A C 2.377 179.970 177.584 0.014 0.000 1.176 1084 A CA 2.453 54.484 52.037 -0.010 0.000 0.631 1084 A CB -1.045 17.947 19.000 -0.013 0.000 0.814 1084 A HN 0.375 nan 8.150 nan 0.000 0.446 1085 T N 0.208 114.768 114.554 0.010 0.000 2.674 1085 T HA -0.023 4.236 4.350 -0.152 0.000 0.265 1085 T C 2.278 177.017 174.700 0.065 0.000 1.039 1085 T CA 1.704 63.838 62.100 0.058 0.000 1.150 1085 T CB -0.510 68.434 68.868 0.128 0.000 0.864 1085 T HN 0.611 nan 8.240 nan 0.000 0.427 1086 A N 1.712 124.570 122.820 0.064 0.000 1.883 1086 A HA -0.148 4.081 4.320 -0.152 0.000 0.217 1086 A C 2.361 180.045 177.584 0.167 0.000 1.186 1086 A CA 1.630 53.745 52.037 0.130 0.000 0.624 1086 A CB -0.530 18.546 19.000 0.127 0.000 0.822 1086 A HN 0.419 nan 8.150 nan 0.000 0.444 1087 R N -1.064 119.498 120.500 0.103 0.000 2.115 1087 R HA -0.110 4.139 4.340 -0.152 0.000 0.230 1087 R C 2.445 178.800 176.300 0.092 0.000 1.111 1087 R CA 1.397 57.551 56.100 0.091 0.000 0.976 1087 R CB -0.212 30.120 30.300 0.053 0.000 0.870 1087 R HN 0.752 nan 8.270 nan 0.000 0.445 1088 Q N 0.247 120.095 119.800 0.079 0.000 2.245 1088 Q HA -0.049 4.200 4.340 -0.152 0.000 0.201 1088 Q C 1.912 177.962 176.000 0.083 0.000 0.955 1088 Q CA 0.909 56.751 55.803 0.065 0.000 0.870 1088 Q CB 0.215 28.980 28.738 0.045 0.000 0.945 1088 Q HN 0.337 nan 8.270 nan 0.000 0.461 1089 M N -0.118 119.553 119.600 0.118 0.000 2.175 1089 M HA -0.153 4.236 4.480 -0.152 0.000 0.264 1089 M C 1.983 178.469 176.300 0.311 0.000 1.063 1089 M CA 1.138 56.519 55.300 0.134 0.000 1.119 1089 M CB -0.057 32.567 32.600 0.040 0.000 1.377 1089 M HN 0.246 nan 8.290 nan 0.000 0.415 1090 L N -0.601 120.832 121.223 0.351 0.000 2.093 1090 L HA -0.168 4.081 4.340 -0.152 0.000 0.208 1090 L C 2.371 179.322 176.870 0.135 0.000 1.085 1090 L CA 0.779 55.765 54.840 0.243 0.000 0.755 1090 L CB -0.509 41.613 42.059 0.106 0.000 0.904 1090 L HN 0.124 nan 8.230 nan 0.000 0.435 1091 V N -0.140 119.833 119.914 0.098 0.000 2.427 1091 V HA -0.228 3.801 4.120 -0.152 0.000 0.248 1091 V C 2.623 178.742 176.094 0.042 0.000 1.051 1091 V CA 1.688 64.020 62.300 0.053 0.000 1.048 1091 V CB -0.737 31.108 31.823 0.037 0.000 0.666 1091 V HN 0.471 nan 8.190 nan 0.000 0.456 1092 A N -0.410 122.441 122.820 0.052 0.000 2.066 1092 A HA -0.087 4.142 4.320 -0.152 0.000 0.218 1092 A C 2.077 179.669 177.584 0.014 0.000 1.157 1092 A CA 1.341 53.385 52.037 0.011 0.000 0.670 1092 A CB -0.390 18.606 19.000 -0.006 0.000 0.804 1092 A HN 0.449 nan 8.150 nan 0.000 0.453 1093 L N -0.015 121.277 121.223 0.116 0.000 2.141 1093 L HA -0.069 4.180 4.340 -0.152 0.000 0.209 1093 L C 2.085 178.994 176.870 0.065 0.000 1.094 1093 L CA 2.316 57.264 54.840 0.180 0.000 0.763 1093 L CB -0.495 41.774 42.059 0.349 0.000 0.908 1093 L HN 0.569 nan 8.230 nan 0.000 0.437 1094 E N -0.352 119.870 120.200 0.036 0.000 2.017 1094 E HA -0.266 3.993 4.350 -0.152 0.000 0.193 1094 E C 2.105 178.674 176.600 -0.051 0.000 0.997 1094 E CA 1.536 57.939 56.400 0.005 0.000 0.804 1094 E CB -0.018 29.686 29.700 0.006 0.000 0.757 1094 E HN 0.493 nan 8.360 nan 0.000 0.448 1095 K N 0.262 120.616 120.400 -0.077 0.000 2.103 1095 K HA -0.160 4.069 4.320 -0.152 0.000 0.207 1095 K C 2.293 178.742 176.600 -0.253 0.000 1.048 1095 K CA 1.188 57.401 56.287 -0.124 0.000 0.930 1095 K CB -0.171 32.267 32.500 -0.104 0.000 0.716 1095 K HN 0.199 nan 8.250 nan 0.000 0.444 1096 L N 1.152 122.149 121.223 -0.376 0.000 2.017 1096 L HA -0.211 4.038 4.340 -0.152 0.000 0.208 1096 L C 2.218 178.538 176.870 -0.918 0.000 1.073 1096 L CA 1.037 55.337 54.840 -0.901 0.000 0.745 1096 L CB -0.528 40.871 42.059 -1.100 0.000 0.894 1096 L HN 0.265 nan 8.230 nan 0.000 0.432 1097 N N -0.050 118.464 118.700 -0.310 0.000 2.084 1097 N HA -0.206 4.443 4.740 -0.152 0.000 0.190 1097 N C 1.860 177.383 175.510 0.023 0.000 1.030 1097 N CA 1.345 54.438 53.050 0.072 0.000 0.849 1097 N CB -0.253 38.322 38.487 0.146 0.000 1.012 1097 N HN 0.434 nan 8.380 nan 0.000 0.423 1098 Q N -0.130 119.641 119.800 -0.047 0.000 2.096 1098 Q HA -0.133 4.116 4.340 -0.152 0.000 0.208 1098 Q C 2.154 178.134 176.000 -0.034 0.000 0.993 1098 Q CA 1.700 57.486 55.803 -0.027 0.000 0.862 1098 Q CB -0.458 28.253 28.738 -0.046 0.000 0.915 1098 Q HN 0.420 nan 8.270 nan 0.000 0.416 1099 G N -0.019 108.702 108.800 -0.131 0.000 2.402 1099 G HA2 -0.202 3.667 3.960 -0.152 0.000 0.216 1099 G HA3 -0.202 3.667 3.960 -0.152 0.000 0.216 1099 G C 0.747 175.659 174.900 0.020 0.000 1.162 1099 G CA 0.410 45.438 45.100 -0.120 0.000 0.777 1099 G HN 0.313 nan 8.290 nan 0.000 0.539 1100 W N 0.531 121.855 121.300 0.039 0.000 2.519 1100 W HA 0.121 4.689 4.660 -0.154 0.000 0.266 1100 W C 2.462 178.997 176.519 0.025 0.000 1.253 1100 W CA 0.589 57.956 57.345 0.036 0.000 1.274 1100 W CB -0.576 28.912 29.460 0.046 0.000 1.114 1100 W HN 0.313 nan 8.180 nan 0.000 0.596 1101 Q N 0.921 120.851 119.800 0.217 0.000 1.994 1101 Q HA -0.123 4.126 4.340 -0.152 0.000 0.198 1101 Q C 1.531 177.588 176.000 0.096 0.000 0.976 1101 Q CA 1.369 57.252 55.803 0.132 0.000 0.828 1101 Q CB -0.505 28.287 28.738 0.089 0.000 0.894 1101 Q HN -0.131 nan 8.270 nan 0.000 0.432 1102 E N 0.205 120.449 120.200 0.074 0.000 2.385 1102 E HA -0.069 4.190 4.350 -0.152 0.000 0.201 1102 E C 0.290 176.930 176.600 0.066 0.000 1.250 1102 E CA 0.325 56.758 56.400 0.054 0.000 1.104 1102 E CB -0.007 29.713 29.700 0.033 0.000 1.174 1102 E HN 0.205 nan 8.360 nan 0.000 0.461 1103 R N -2.366 118.188 120.500 0.089 0.000 2.540 1103 R HA 0.085 4.334 4.340 -0.152 0.000 0.273 1103 R C 1.056 177.401 176.300 0.075 0.000 0.937 1103 R CA 0.658 56.812 56.100 0.089 0.000 1.127 1103 R CB 0.856 31.237 30.300 0.134 0.000 1.745 1103 R HN 0.220 nan 8.270 nan 0.000 0.485 1104 G N 1.026 109.872 108.800 0.076 0.000 2.175 1104 G HA2 -0.288 3.581 3.960 -0.152 0.000 0.244 1104 G HA3 -0.288 3.581 3.960 -0.152 0.000 0.244 1104 G C 0.644 175.567 174.900 0.038 0.000 0.982 1104 G CA 0.385 45.515 45.100 0.049 0.000 0.641 1104 G HN 0.187 nan 8.290 nan 0.000 0.527 1105 L N -0.014 121.246 121.223 0.061 0.000 2.191 1105 L HA 0.224 4.473 4.340 -0.152 0.000 0.212 1105 L C 1.666 178.525 176.870 -0.020 0.000 1.103 1105 L CA 1.656 56.493 54.840 -0.006 0.000 0.769 1105 L CB -0.342 41.693 42.059 -0.040 0.000 0.908 1105 L HN 0.640 nan 8.230 nan 0.000 0.438 1106 V N -6.217 113.732 119.914 0.058 0.000 3.165 1106 V HA 0.810 4.839 4.120 -0.152 0.000 0.309 1106 V C 0.659 176.789 176.094 0.060 0.000 1.267 1106 V CA -0.337 61.995 62.300 0.053 0.000 1.067 1106 V CB 0.941 32.833 31.823 0.116 0.000 1.082 1106 V HN 0.111 nan 8.190 nan 0.000 0.451 1107 G N 0.297 109.126 108.800 0.049 0.000 2.203 1107 G HA2 -0.265 3.604 3.960 -0.152 0.000 0.263 1107 G HA3 -0.265 3.604 3.960 -0.152 0.000 0.263 1107 G C 0.172 175.088 174.900 0.026 0.000 1.012 1107 G CA 1.226 46.351 45.100 0.041 0.000 0.749 1107 G HN 1.379 nan 8.290 nan 0.000 0.512 1108 R N -0.643 119.866 120.500 0.015 0.000 2.633 1108 R HA 0.428 4.677 4.340 -0.152 0.000 0.255 1108 R C 0.140 176.436 176.300 -0.007 0.000 1.106 1108 R CA -0.100 56.004 56.100 0.006 0.000 0.959 1108 R CB 0.456 30.762 30.300 0.011 0.000 1.259 1108 R HN 0.345 nan 8.270 nan 0.000 0.453 1109 N N 2.937 121.632 118.700 -0.010 0.000 2.862 1109 N HA -0.143 4.506 4.740 -0.152 0.000 0.246 1109 N C -1.063 174.433 175.510 -0.024 0.000 1.111 1109 N CA 1.308 54.347 53.050 -0.018 0.000 0.688 1109 N CB -0.369 38.103 38.487 -0.025 0.000 1.018 1109 N HN 0.910 nan 8.380 nan 0.000 0.556 1110 E N -1.574 118.615 120.200 -0.017 0.000 2.539 1110 E HA -0.176 4.083 4.350 -0.152 0.000 0.253 1110 E C -0.892 175.692 176.600 -0.027 0.000 1.145 1110 E CA 1.201 57.590 56.400 -0.019 0.000 0.738 1110 E CB -1.127 28.560 29.700 -0.021 0.000 1.308 1110 E HN 0.360 nan 8.360 nan 0.000 0.409 1111 V N 1.414 121.312 119.914 -0.026 0.000 2.257 1111 V HA 0.309 4.338 4.120 -0.152 0.000 0.269 1111 V C -1.696 174.389 176.094 -0.014 0.000 1.040 1111 V CA -1.327 60.951 62.300 -0.037 0.000 0.813 1111 V CB 1.028 32.818 31.823 -0.055 0.000 1.065 1111 V HN 0.081 nan 8.190 nan 0.000 0.457 1112 P HA 0.187 nan 4.420 nan 0.000 0.269 1112 P C -2.466 174.855 177.300 0.035 0.000 1.209 1112 P CA -1.105 62.004 63.100 0.015 0.000 0.776 1112 P CB 0.144 31.850 31.700 0.011 0.000 0.876 1113 P HA -0.038 nan 4.420 nan 0.000 0.267 1113 P C 0.025 177.398 177.300 0.122 0.000 1.200 1113 P CA 0.146 63.315 63.100 0.115 0.000 0.772 1113 P CB 0.265 32.033 31.700 0.114 0.000 0.855 1114 V N 4.515 124.545 119.914 0.193 0.000 2.694 1114 V HA 0.004 4.033 4.120 -0.152 0.000 0.306 1114 V C 1.258 177.460 176.094 0.181 0.000 1.054 1114 V CA 0.730 63.141 62.300 0.186 0.000 1.161 1114 V CB -0.722 31.276 31.823 0.291 0.000 0.916 1114 V HN 0.563 nan 8.190 nan 0.000 0.490 1115 R N 3.510 124.088 120.500 0.131 0.000 2.771 1115 R HA 0.723 4.972 4.340 -0.152 0.000 0.274 1115 R C -1.278 175.110 176.300 0.147 0.000 0.987 1115 R CA -0.595 55.547 56.100 0.069 0.000 0.908 1115 R CB 2.509 32.815 30.300 0.009 0.000 1.213 1115 R HN 0.674 nan 8.270 nan 0.000 0.468 1116 F N -1.432 118.585 119.950 0.112 0.000 2.626 1116 F HA 0.658 5.092 4.527 -0.156 0.000 0.311 1116 F C -0.959 174.909 175.800 0.112 0.000 1.088 1116 F CA -1.357 56.713 58.000 0.118 0.000 0.949 1116 F CB 1.334 40.450 39.000 0.194 0.000 1.322 1116 F HN 0.198 nan 8.300 nan 0.000 0.461 1117 R N 0.978 121.747 120.500 0.448 0.000 2.604 1117 R HA 0.710 4.959 4.340 -0.152 0.000 0.287 1117 R C -1.619 174.960 176.300 0.464 0.000 0.970 1117 R CA -0.850 55.439 56.100 0.316 0.000 0.946 1117 R CB 1.794 32.210 30.300 0.194 0.000 1.127 1117 R HN 0.916 nan 8.270 nan 0.000 0.473 1118 C N 1.477 120.992 119.300 0.359 0.000 2.482 1118 C HA 0.784 5.153 4.460 -0.152 0.000 0.317 1118 C C -0.071 175.055 174.990 0.226 0.000 1.197 1118 C CA -0.218 59.001 59.018 0.336 0.000 1.432 1118 C CB 0.876 28.863 27.740 0.410 0.000 2.062 1118 C HN 0.972 nan 8.230 nan 0.000 0.471 1119 G N 5.376 114.312 108.800 0.227 0.000 2.495 1119 G HA2 0.774 4.643 3.960 -0.152 0.000 0.318 1119 G HA3 0.774 4.643 3.960 -0.152 0.000 0.318 1119 G C -1.366 173.650 174.900 0.193 0.000 1.257 1119 G CA -0.408 44.799 45.100 0.178 0.000 0.962 1119 G HN 0.826 nan 8.290 nan 0.000 0.483 1120 I N 1.220 121.886 120.570 0.160 0.000 2.533 1120 I HA 0.384 4.463 4.170 -0.152 0.000 0.290 1120 I C -1.016 175.221 176.117 0.201 0.000 1.056 1120 I CA -0.853 60.538 61.300 0.152 0.000 1.057 1120 I CB 2.625 40.672 38.000 0.078 0.000 1.240 1120 I HN 0.630 nan 8.210 nan 0.000 0.423 1121 H N 4.874 123.993 119.070 0.082 0.000 2.930 1121 H HA 0.450 4.932 4.556 -0.123 0.000 0.371 1121 H C -1.554 173.819 175.328 0.075 0.000 1.169 1121 H CA -0.491 55.602 56.048 0.076 0.000 1.157 1121 H CB 2.187 31.993 29.762 0.074 0.000 1.789 1121 H HN 0.588 nan 8.280 nan 0.000 0.547 1122 Q N 3.573 123.018 119.800 -0.591 0.000 2.330 1122 Q HA 0.643 4.892 4.340 -0.152 0.000 0.269 1122 Q C -1.183 174.450 176.000 -0.611 0.000 1.022 1122 Q CA -0.473 55.078 55.803 -0.421 0.000 0.796 1122 Q CB 1.583 30.234 28.738 -0.144 0.000 1.271 1122 Q HN 0.989 nan 8.270 nan 0.000 0.450 1123 G N 2.296 110.895 108.800 -0.335 0.000 2.430 1123 G HA2 0.311 4.180 3.960 -0.152 0.000 0.300 1123 G HA3 0.311 4.180 3.960 -0.152 0.000 0.300 1123 G C -1.324 173.562 174.900 -0.023 0.000 1.330 1123 G CA -0.880 44.133 45.100 -0.145 0.000 0.813 1123 G HN 0.454 nan 8.290 nan 0.000 0.487 1124 M N 0.511 120.128 119.600 0.028 0.000 2.250 1124 M HA 0.683 5.072 4.480 -0.152 0.000 0.344 1124 M C 0.338 176.669 176.300 0.052 0.000 1.150 1124 M CA -0.334 54.990 55.300 0.040 0.000 1.147 1124 M CB 0.739 33.365 32.600 0.043 0.000 1.498 1124 M HN 1.316 nan 8.290 nan 0.000 0.461 1125 A N 2.229 125.077 122.820 0.047 0.000 2.577 1125 A HA 0.581 4.810 4.320 -0.152 0.000 0.297 1125 A C -1.129 176.484 177.584 0.049 0.000 1.060 1125 A CA -0.771 51.294 52.037 0.047 0.000 0.697 1125 A CB 1.002 20.029 19.000 0.045 0.000 1.281 1125 A HN 0.482 nan 8.150 nan 0.000 0.402 1126 V N 2.097 122.049 119.914 0.063 0.000 2.446 1126 V HA 0.350 4.379 4.120 -0.152 0.000 0.276 1126 V C 0.131 176.304 176.094 0.132 0.000 1.030 1126 V CA 0.019 62.387 62.300 0.114 0.000 1.033 1126 V CB 0.587 32.523 31.823 0.189 0.000 0.993 1126 V HN 0.610 nan 8.190 nan 0.000 0.477 1127 V N 4.431 124.388 119.914 0.073 0.000 2.628 1127 V HA 1.043 5.072 4.120 -0.152 0.000 0.306 1127 V C 0.551 176.568 176.094 -0.130 0.000 1.045 1127 V CA 0.468 62.734 62.300 -0.057 0.000 0.905 1127 V CB 1.417 33.183 31.823 -0.094 0.000 0.997 1127 V HN 1.200 nan 8.190 nan 0.000 0.436 1128 G N 2.755 111.321 108.800 -0.389 0.000 2.350 1128 G HA2 0.156 4.025 3.960 -0.152 0.000 0.282 1128 G HA3 0.156 4.025 3.960 -0.152 0.000 0.282 1128 G C -1.708 173.065 174.900 -0.213 0.000 1.314 1128 G CA -1.070 43.847 45.100 -0.304 0.000 0.915 1128 G HN 0.599 nan 8.290 nan 0.000 0.499 1129 L N 0.729 121.882 121.223 -0.118 0.000 2.290 1129 L HA 0.623 4.872 4.340 -0.152 0.000 0.284 1129 L C -0.348 176.359 176.870 -0.271 0.000 1.078 1129 L CA -0.270 54.551 54.840 -0.032 0.000 0.815 1129 L CB 0.491 42.575 42.059 0.042 0.000 1.162 1129 L HN 0.388 nan 8.230 nan 0.000 0.435 1130 F N 0.593 120.524 119.950 -0.032 0.000 2.712 1130 F HA 0.818 5.263 4.527 -0.137 0.000 0.367 1130 F C 1.049 176.826 175.800 -0.039 0.000 1.132 1130 F CA 0.256 58.234 58.000 -0.036 0.000 1.066 1130 F CB 1.099 40.073 39.000 -0.044 0.000 1.416 1130 F HN 0.628 nan 8.300 nan 0.000 0.515 1131 G N 0.638 109.547 108.800 0.182 0.000 2.509 1131 G HA2 -0.008 3.861 3.960 -0.152 0.000 0.256 1131 G HA3 -0.008 3.861 3.960 -0.152 0.000 0.256 1131 G C -1.002 173.904 174.900 0.009 0.000 1.152 1131 G CA -0.304 44.843 45.100 0.078 0.000 0.951 1131 G HN 1.269 nan 8.290 nan 0.000 0.559 1132 S N -1.160 114.533 115.700 -0.011 0.000 2.540 1132 S HA 0.543 4.922 4.470 -0.152 0.000 0.275 1132 S C 0.105 174.676 174.600 -0.049 0.000 1.123 1132 S CA 0.470 58.644 58.200 -0.045 0.000 0.907 1132 S CB 1.980 65.164 63.200 -0.026 0.000 1.081 1132 S HN 1.239 nan 8.310 nan 0.000 0.476 1133 Q N 1.183 120.934 119.800 -0.081 0.000 2.656 1133 Q HA -0.251 3.998 4.340 -0.152 0.000 0.210 1133 Q C 0.804 176.785 176.000 -0.032 0.000 0.913 1133 Q CA 2.215 57.978 55.803 -0.067 0.000 1.016 1133 Q CB -0.655 28.042 28.738 -0.068 0.000 1.024 1133 Q HN 0.872 nan 8.270 nan 0.000 0.635 1134 E N -2.529 117.659 120.200 -0.021 0.000 3.688 1134 E HA 0.107 4.366 4.350 -0.152 0.000 0.217 1134 E C 0.279 176.879 176.600 -0.001 0.000 1.289 1134 E CA -0.595 55.800 56.400 -0.009 0.000 1.408 1134 E CB -0.303 29.392 29.700 -0.008 0.000 2.370 1134 E HN -0.037 nan 8.360 nan 0.000 0.584 1135 R N 3.128 123.628 120.500 0.001 0.000 4.556 1135 R HA 0.182 4.431 4.340 -0.152 0.000 0.197 1135 R C -1.096 175.215 176.300 0.018 0.000 1.791 1135 R CA -0.179 55.926 56.100 0.009 0.000 1.526 1135 R CB -1.007 29.298 30.300 0.009 0.000 1.410 1135 R HN 0.304 nan 8.270 nan 0.000 0.826 1136 S N -0.139 115.573 115.700 0.019 0.000 2.503 1136 S HA 0.664 5.043 4.470 -0.152 0.000 0.301 1136 S C -0.895 173.740 174.600 0.059 0.000 1.087 1136 S CA -0.941 57.281 58.200 0.036 0.000 1.042 1136 S CB 2.359 65.560 63.200 0.001 0.000 1.043 1136 S HN 0.300 nan 8.310 nan 0.000 0.489 1137 D N 0.651 121.111 120.400 0.100 0.000 2.661 1137 D HA 0.264 4.813 4.640 -0.152 0.000 0.228 1137 D C -1.577 174.837 176.300 0.191 0.000 1.210 1137 D CA -0.443 53.628 54.000 0.118 0.000 0.826 1137 D CB 1.775 42.617 40.800 0.069 0.000 1.542 1137 D HN 0.536 nan 8.370 nan 0.000 0.447 1138 F N 1.728 121.712 119.950 0.056 0.000 2.472 1138 F HA 0.333 4.772 4.527 -0.147 0.000 0.364 1138 F C 0.319 176.164 175.800 0.075 0.000 1.090 1138 F CA 0.808 58.856 58.000 0.080 0.000 1.188 1138 F CB 0.779 39.797 39.000 0.029 0.000 1.105 1138 F HN 0.104 nan 8.300 nan 0.000 0.536 1139 T N 3.932 118.321 114.554 -0.275 0.000 2.731 1139 T HA 0.765 5.024 4.350 -0.152 0.000 0.300 1139 T C -1.693 172.843 174.700 -0.274 0.000 1.283 1139 T CA -0.430 61.548 62.100 -0.204 0.000 1.005 1139 T CB 1.120 69.909 68.868 -0.133 0.000 1.420 1139 T HN 0.792 nan 8.240 nan 0.000 0.503 1140 A N 2.314 125.022 122.820 -0.187 0.000 2.331 1140 A HA 0.777 5.006 4.320 -0.152 0.000 0.320 1140 A C -0.862 176.620 177.584 -0.171 0.000 1.138 1140 A CA -0.643 51.313 52.037 -0.135 0.000 0.790 1140 A CB 0.502 19.476 19.000 -0.044 0.000 1.206 1140 A HN 0.641 nan 8.150 nan 0.000 0.470 1141 I N 1.509 121.970 120.570 -0.182 0.000 2.474 1141 I HA 0.821 4.900 4.170 -0.152 0.000 0.294 1141 I C 0.611 176.689 176.117 -0.065 0.000 1.005 1141 I CA 0.077 61.256 61.300 -0.201 0.000 1.113 1141 I CB 0.815 38.603 38.000 -0.353 0.000 1.289 1141 I HN 1.091 nan 8.210 nan 0.000 0.436 1142 G N 6.426 115.200 108.800 -0.043 0.000 2.339 1142 G HA2 0.091 3.960 3.960 -0.152 0.000 0.381 1142 G HA3 0.091 3.960 3.960 -0.152 0.000 0.381 1142 G C -2.848 172.060 174.900 0.014 0.000 1.400 1142 G CA -0.720 44.379 45.100 -0.001 0.000 1.002 1142 G HN 0.323 nan 8.290 nan 0.000 0.633 1143 P HA -0.056 nan 4.420 nan 0.000 0.216 1143 P C 2.159 179.481 177.300 0.037 0.000 1.153 1143 P CA 2.070 65.179 63.100 0.015 0.000 0.858 1143 P CB 0.112 31.825 31.700 0.020 0.000 0.789 1144 S N -0.725 115.039 115.700 0.106 0.000 2.374 1144 S HA -0.144 4.235 4.470 -0.152 0.000 0.227 1144 S C 1.966 176.697 174.600 0.217 0.000 1.037 1144 S CA 1.450 59.796 58.200 0.244 0.000 1.024 1144 S CB -1.249 62.096 63.200 0.241 0.000 0.861 1144 S HN -0.024 nan 8.310 nan 0.000 0.456 1145 V N 2.972 122.963 119.914 0.128 0.000 2.343 1145 V HA -0.175 3.854 4.120 -0.152 0.000 0.247 1145 V C 2.438 178.551 176.094 0.032 0.000 1.051 1145 V CA 1.743 64.117 62.300 0.124 0.000 1.036 1145 V CB -0.760 31.122 31.823 0.097 0.000 0.654 1145 V HN 0.559 nan 8.190 nan 0.000 0.451 1146 N N 0.498 119.183 118.700 -0.025 0.000 2.166 1146 N HA -0.155 4.494 4.740 -0.152 0.000 0.186 1146 N C 1.837 177.257 175.510 -0.149 0.000 1.019 1146 N CA 1.698 54.687 53.050 -0.103 0.000 0.856 1146 N CB -0.113 38.328 38.487 -0.077 0.000 0.993 1146 N HN 0.486 nan 8.380 nan 0.000 0.426 1147 I N 1.119 121.607 120.570 -0.137 0.000 2.208 1147 I HA -0.251 3.828 4.170 -0.152 0.000 0.245 1147 I C 2.489 178.497 176.117 -0.180 0.000 1.097 1147 I CA 1.109 62.275 61.300 -0.222 0.000 1.363 1147 I CB -0.378 37.337 38.000 -0.475 0.000 1.051 1147 I HN 0.136 nan 8.210 nan 0.000 0.413 1148 A N 0.754 123.529 122.820 -0.076 0.000 1.877 1148 A HA -0.170 4.059 4.320 -0.152 0.000 0.216 1148 A C 2.548 180.044 177.584 -0.147 0.000 1.186 1148 A CA 1.880 53.936 52.037 0.032 0.000 0.620 1148 A CB -0.823 18.321 19.000 0.239 0.000 0.822 1148 A HN 0.436 nan 8.150 nan 0.000 0.443 1149 A N -0.277 122.238 122.820 -0.508 0.000 1.933 1149 A HA -0.146 4.083 4.320 -0.152 0.000 0.218 1149 A C 2.208 179.547 177.584 -0.408 0.000 1.175 1149 A CA 1.392 52.852 52.037 -0.963 0.000 0.628 1149 A CB -0.401 17.850 19.000 -1.249 0.000 0.814 1149 A HN 0.497 nan 8.150 nan 0.000 0.444 1150 R N -0.563 119.781 120.500 -0.260 0.000 2.153 1150 R HA 0.138 4.387 4.340 -0.152 0.000 0.218 1150 R C 1.882 178.126 176.300 -0.093 0.000 1.072 1150 R CA 0.632 56.640 56.100 -0.153 0.000 0.990 1150 R CB -0.536 29.684 30.300 -0.133 0.000 0.889 1150 R HN 0.508 nan 8.270 nan 0.000 0.452 1151 L N 1.186 122.362 121.223 -0.079 0.000 2.093 1151 L HA -0.155 4.094 4.340 -0.152 0.000 0.208 1151 L C 2.926 179.804 176.870 0.014 0.000 1.085 1151 L CA 1.137 55.964 54.840 -0.021 0.000 0.755 1151 L CB -0.465 41.598 42.059 0.006 0.000 0.904 1151 L HN 0.187 nan 8.230 nan 0.000 0.435 1152 Q N 1.088 120.899 119.800 0.018 0.000 2.050 1152 Q HA -0.247 4.002 4.340 -0.152 0.000 0.202 1152 Q C 1.664 177.696 176.000 0.055 0.000 0.980 1152 Q CA 1.826 57.676 55.803 0.078 0.000 0.840 1152 Q CB -0.081 28.732 28.738 0.125 0.000 0.898 1152 Q HN 0.578 nan 8.270 nan 0.000 0.424 1153 E N -0.360 119.843 120.200 0.005 0.000 2.418 1153 E HA -0.036 4.223 4.350 -0.152 0.000 0.197 1153 E C 1.327 177.930 176.600 0.006 0.000 1.026 1153 E CA 0.541 56.944 56.400 0.006 0.000 0.862 1153 E CB 0.104 29.789 29.700 -0.025 0.000 0.799 1153 E HN 0.434 nan 8.360 nan 0.000 0.518 1154 A N 0.762 123.584 122.820 0.004 0.000 2.303 1154 A HA 0.069 4.298 4.320 -0.152 0.000 0.217 1154 A C 1.149 178.743 177.584 0.018 0.000 1.205 1154 A CA 0.077 52.116 52.037 0.003 0.000 0.875 1154 A CB 0.551 19.546 19.000 -0.008 0.000 0.910 1154 A HN 0.070 nan 8.150 nan 0.000 0.501 1155 T N 0.241 114.814 114.554 0.032 0.000 2.928 1155 T HA 0.580 4.839 4.350 -0.152 0.000 0.284 1155 T C 0.391 175.111 174.700 0.033 0.000 1.008 1155 T CA 0.073 62.195 62.100 0.037 0.000 1.057 1155 T CB 0.903 69.803 68.868 0.053 0.000 1.018 1155 T HN 0.531 nan 8.240 nan 0.000 0.493 1156 A N 4.695 127.529 122.820 0.022 0.000 2.406 1156 A HA 0.510 4.739 4.320 -0.152 0.000 0.243 1156 A C -2.329 175.258 177.584 0.004 0.000 1.082 1156 A CA -1.102 50.942 52.037 0.012 0.000 0.786 1156 A CB -0.601 18.401 19.000 0.005 0.000 1.029 1156 A HN 0.635 nan 8.150 nan 0.000 0.495 1157 P HA 0.052 nan 4.420 nan 0.000 0.266 1157 P C -0.041 177.208 177.300 -0.086 0.000 1.195 1157 P CA 0.595 63.679 63.100 -0.027 0.000 0.768 1157 P CB 0.049 31.740 31.700 -0.015 0.000 0.838 1158 N N -1.076 117.507 118.700 -0.196 0.000 2.714 1158 N HA -0.163 4.486 4.740 -0.152 0.000 0.250 1158 N C -0.428 174.965 175.510 -0.195 0.000 1.117 1158 N CA 0.475 53.325 53.050 -0.332 0.000 0.719 1158 N CB -0.923 37.421 38.487 -0.238 0.000 1.081 1158 N HN 0.572 nan 8.380 nan 0.000 0.557 1159 S N -0.175 115.465 115.700 -0.101 0.000 2.638 1159 S HA 0.803 5.182 4.470 -0.152 0.000 0.302 1159 S C -0.369 174.251 174.600 0.034 0.000 1.096 1159 S CA -0.873 57.312 58.200 -0.025 0.000 0.953 1159 S CB 2.426 65.624 63.200 -0.002 0.000 1.107 1159 S HN 0.215 nan 8.310 nan 0.000 0.503 1160 I N 1.871 122.474 120.570 0.056 0.000 2.382 1160 I HA 0.373 4.452 4.170 -0.152 0.000 0.285 1160 I C -0.454 175.711 176.117 0.080 0.000 1.007 1160 I CA -0.353 61.004 61.300 0.095 0.000 1.142 1160 I CB 1.589 39.647 38.000 0.097 0.000 1.289 1160 I HN 0.603 nan 8.210 nan 0.000 0.453 1161 M N 8.331 127.985 119.600 0.090 0.000 2.336 1161 M HA 0.686 5.075 4.480 -0.152 0.000 0.342 1161 M C -1.052 175.301 176.300 0.088 0.000 1.128 1161 M CA -0.617 54.729 55.300 0.077 0.000 1.016 1161 M CB 1.754 34.394 32.600 0.065 0.000 1.665 1161 M HN 0.471 nan 8.290 nan 0.000 0.445 1162 V N 1.625 121.590 119.914 0.085 0.000 3.102 1162 V HA 0.837 4.866 4.120 -0.152 0.000 0.312 1162 V C -0.349 175.812 176.094 0.111 0.000 1.135 1162 V CA -0.660 61.702 62.300 0.104 0.000 1.022 1162 V CB 1.610 33.490 31.823 0.096 0.000 1.056 1162 V HN 0.949 nan 8.190 nan 0.000 0.436 1163 S N 1.881 117.674 115.700 0.156 0.000 2.669 1163 S HA 0.683 5.061 4.470 -0.152 0.000 0.270 1163 S C 1.384 176.072 174.600 0.148 0.000 1.225 1163 S CA -0.016 58.284 58.200 0.167 0.000 0.991 1163 S CB 1.307 64.681 63.200 0.289 0.000 0.987 1163 S HN 2.052 nan 8.310 nan 0.000 0.552 1164 A N 0.881 123.775 122.820 0.123 0.000 2.024 1164 A HA -0.089 4.140 4.320 -0.152 0.000 0.220 1164 A C 1.968 179.603 177.584 0.085 0.000 1.164 1164 A CA 1.745 53.831 52.037 0.082 0.000 0.643 1164 A CB -1.035 17.998 19.000 0.056 0.000 0.806 1164 A HN 0.776 nan 8.150 nan 0.000 0.451 1165 M N -1.029 118.649 119.600 0.130 0.000 2.460 1165 M HA -0.013 4.376 4.480 -0.152 0.000 0.263 1165 M C 1.665 178.078 176.300 0.189 0.000 1.071 1165 M CA 0.885 56.260 55.300 0.124 0.000 1.096 1165 M CB -0.290 32.377 32.600 0.111 0.000 1.408 1165 M HN 0.174 nan 8.290 nan 0.000 0.463 1166 V N -1.056 118.965 119.914 0.179 0.000 2.672 1166 V HA 0.108 4.137 4.120 -0.152 0.000 0.242 1166 V C 2.365 178.591 176.094 0.220 0.000 1.059 1166 V CA 1.188 63.614 62.300 0.209 0.000 1.081 1166 V CB -0.907 30.992 31.823 0.126 0.000 0.752 1166 V HN 0.420 nan 8.190 nan 0.000 0.472 1167 A N 0.937 123.834 122.820 0.128 0.000 2.076 1167 A HA -0.280 3.949 4.320 -0.152 0.000 0.220 1167 A C 2.162 179.770 177.584 0.041 0.000 1.160 1167 A CA 1.872 53.958 52.037 0.081 0.000 0.653 1167 A CB -0.540 18.492 19.000 0.053 0.000 0.801 1167 A HN 0.780 nan 8.150 nan 0.000 0.455 1168 Q N -1.871 117.918 119.800 -0.018 0.000 2.364 1168 Q HA -0.162 4.087 4.340 -0.152 0.000 0.209 1168 Q C 0.889 176.732 176.000 -0.262 0.000 0.977 1168 Q CA 1.634 57.326 55.803 -0.185 0.000 0.885 1168 Q CB -0.493 28.047 28.738 -0.328 0.000 0.941 1168 Q HN 0.760 nan 8.270 nan 0.000 0.464 1169 Y N 0.086 120.384 120.300 -0.004 0.000 2.458 1169 Y HA 0.321 4.778 4.550 -0.155 0.000 0.256 1169 Y C 0.256 176.152 175.900 -0.007 0.000 1.159 1169 Y CA -0.569 57.526 58.100 -0.008 0.000 1.261 1169 Y CB 1.082 39.535 38.460 -0.013 0.000 1.119 1169 Y HN -0.118 nan 8.280 nan 0.000 0.524 1170 V N 2.449 122.436 119.914 0.121 0.000 2.439 1170 V HA 0.298 4.327 4.120 -0.152 0.000 0.282 1170 V C -2.118 174.000 176.094 0.039 0.000 1.039 1170 V CA -2.467 59.877 62.300 0.074 0.000 0.913 1170 V CB 1.279 33.140 31.823 0.064 0.000 0.983 1170 V HN -0.050 nan 8.190 nan 0.000 0.460 1171 P HA 0.104 nan 4.420 nan 0.000 0.266 1171 P C 0.283 177.591 177.300 0.014 0.000 1.195 1171 P CA -0.046 63.065 63.100 0.018 0.000 0.768 1171 P CB 0.588 32.299 31.700 0.018 0.000 0.838 1172 D N 1.683 122.086 120.400 0.006 0.000 2.123 1172 D HA -0.184 4.365 4.640 -0.152 0.000 0.196 1172 D C 1.641 177.945 176.300 0.007 0.000 0.992 1172 D CA 1.216 55.218 54.000 0.004 0.000 0.833 1172 D CB -0.133 40.666 40.800 -0.002 0.000 0.954 1172 D HN 0.552 nan 8.370 nan 0.000 0.455 1173 E N 0.847 121.051 120.200 0.007 0.000 2.333 1173 E HA -0.180 4.079 4.350 -0.152 0.000 0.198 1173 E C 0.784 177.390 176.600 0.010 0.000 1.007 1173 E CA 0.771 57.176 56.400 0.008 0.000 0.845 1173 E CB -0.465 29.239 29.700 0.007 0.000 0.766 1173 E HN 0.483 nan 8.360 nan 0.000 0.507 1174 E N 0.601 120.810 120.200 0.014 0.000 2.476 1174 E HA 0.148 4.407 4.350 -0.152 0.000 0.196 1174 E C 0.022 176.634 176.600 0.019 0.000 1.029 1174 E CA -0.254 56.156 56.400 0.017 0.000 0.896 1174 E CB 0.453 30.165 29.700 0.020 0.000 1.012 1174 E HN 0.145 nan 8.360 nan 0.000 0.475 1175 I N 1.887 122.467 120.570 0.017 0.000 2.304 1175 I HA 0.143 4.222 4.170 -0.152 0.000 0.291 1175 I C 1.244 177.371 176.117 0.016 0.000 1.018 1175 I CA -0.081 61.229 61.300 0.018 0.000 1.260 1175 I CB 0.741 38.751 38.000 0.015 0.000 1.390 1175 I HN 0.066 nan 8.210 nan 0.000 0.475 1176 I N 4.544 125.125 120.570 0.018 0.000 2.494 1176 I HA 0.010 4.089 4.170 -0.152 0.000 0.250 1176 I C 0.960 177.087 176.117 0.016 0.000 1.112 1176 I CA 0.706 62.015 61.300 0.016 0.000 1.438 1176 I CB 0.231 38.240 38.000 0.016 0.000 1.111 1176 I HN 0.505 nan 8.210 nan 0.000 0.431 1177 K N 0.914 121.326 120.400 0.020 0.000 2.557 1177 K HA 0.437 4.666 4.320 -0.152 0.000 0.257 1177 K C -1.189 175.427 176.600 0.027 0.000 0.933 1177 K CA -0.612 55.688 56.287 0.022 0.000 0.820 1177 K CB 1.896 34.409 32.500 0.022 0.000 1.330 1177 K HN -0.091 nan 8.250 nan 0.000 0.432 1178 R N 2.423 122.938 120.500 0.025 0.000 2.393 1178 R HA 0.366 4.615 4.340 -0.152 0.000 0.310 1178 R C -0.777 175.550 176.300 0.044 0.000 0.968 1178 R CA -0.620 55.498 56.100 0.029 0.000 0.867 1178 R CB 1.797 32.104 30.300 0.011 0.000 1.124 1178 R HN 0.556 nan 8.270 nan 0.000 0.450 1179 E N 1.569 121.811 120.200 0.070 0.000 2.367 1179 E HA 0.296 4.555 4.350 -0.152 0.000 0.273 1179 E C -1.607 175.114 176.600 0.202 0.000 0.903 1179 E CA -0.847 55.617 56.400 0.107 0.000 0.764 1179 E CB 2.123 31.871 29.700 0.080 0.000 1.252 1179 E HN 0.226 nan 8.360 nan 0.000 0.446 1180 F N 3.602 123.553 119.950 0.001 0.000 2.359 1180 F HA 0.426 4.863 4.527 -0.150 0.000 0.369 1180 F C -1.345 174.452 175.800 -0.005 0.000 1.084 1180 F CA -0.790 57.209 58.000 -0.001 0.000 1.096 1180 F CB 0.000 39.000 39.000 -0.001 0.000 1.335 1180 F HN 0.255 nan 8.300 nan 0.000 0.457 1181 L N 3.869 125.086 121.223 -0.010 0.000 2.334 1181 L HA 0.509 4.758 4.340 -0.152 0.000 0.272 1181 L C -0.277 176.472 176.870 -0.201 0.000 1.020 1181 L CA -0.916 53.858 54.840 -0.110 0.000 0.812 1181 L CB 1.935 43.974 42.059 -0.034 0.000 1.264 1181 L HN 0.331 nan 8.230 nan 0.000 0.439 1182 E N 2.851 122.943 120.200 -0.180 0.000 2.081 1182 E HA 0.446 4.705 4.350 -0.152 0.000 0.276 1182 E C -1.169 175.366 176.600 -0.109 0.000 0.950 1182 E CA -0.328 55.972 56.400 -0.167 0.000 0.776 1182 E CB 1.356 30.960 29.700 -0.159 0.000 1.094 1182 E HN 0.345 nan 8.360 nan 0.000 0.402 1183 L N 2.917 124.080 121.223 -0.100 0.000 2.334 1183 L HA 0.355 4.604 4.340 -0.152 0.000 0.277 1183 L C 0.558 177.381 176.870 -0.078 0.000 1.075 1183 L CA -0.840 53.949 54.840 -0.084 0.000 0.804 1183 L CB 0.820 42.825 42.059 -0.091 0.000 1.174 1183 L HN 0.395 nan 8.230 nan 0.000 0.438 1184 K N 1.422 121.780 120.400 -0.069 0.000 2.485 1184 K HA 0.085 4.314 4.320 -0.152 0.000 0.277 1184 K C 1.103 177.665 176.600 -0.063 0.000 0.990 1184 K CA 0.977 57.228 56.287 -0.061 0.000 0.994 1184 K CB 0.391 32.858 32.500 -0.054 0.000 0.906 1184 K HN 0.828 nan 8.250 nan 0.000 0.488 1185 G N 3.222 111.990 108.800 -0.053 0.000 2.220 1185 G HA2 -0.273 3.595 3.960 -0.152 0.000 0.269 1185 G HA3 -0.273 3.595 3.960 -0.152 0.000 0.269 1185 G C 0.123 174.993 174.900 -0.050 0.000 0.977 1185 G CA 0.674 45.745 45.100 -0.048 0.000 0.634 1185 G HN 0.603 nan 8.290 nan 0.000 0.539 1186 I N 1.275 121.810 120.570 -0.058 0.000 2.382 1186 I HA 0.289 4.368 4.170 -0.152 0.000 0.285 1186 I C 0.693 176.776 176.117 -0.056 0.000 1.007 1186 I CA -1.003 60.262 61.300 -0.059 0.000 1.142 1186 I CB 1.347 39.302 38.000 -0.076 0.000 1.289 1186 I HN -0.123 nan 8.210 nan 0.000 0.453 1187 D N 3.740 124.115 120.400 -0.043 0.000 2.084 1187 D HA -0.095 4.454 4.640 -0.152 0.000 0.194 1187 D C 0.562 176.832 176.300 -0.049 0.000 0.990 1187 D CA 1.487 55.462 54.000 -0.040 0.000 0.826 1187 D CB 0.330 41.115 40.800 -0.025 0.000 0.971 1187 D HN 0.486 nan 8.370 nan 0.000 0.453 1188 E N 1.534 121.711 120.200 -0.038 0.000 2.313 1188 E HA 0.253 4.512 4.350 -0.152 0.000 0.276 1188 E C -2.103 174.456 176.600 -0.069 0.000 1.031 1188 E CA -1.914 54.465 56.400 -0.035 0.000 0.857 1188 E CB 0.765 30.469 29.700 0.006 0.000 1.040 1188 E HN 0.052 nan 8.360 nan 0.000 0.408 1189 P HA 0.028 nan 4.420 nan 0.000 0.270 1189 P C -0.667 176.590 177.300 -0.071 0.000 1.223 1189 P CA -0.125 62.807 63.100 -0.279 0.000 0.785 1189 P CB 0.594 31.831 31.700 -0.772 0.000 0.923 1190 V N 2.424 122.318 119.914 -0.034 0.000 2.680 1190 V HA 0.369 4.398 4.120 -0.152 0.000 0.309 1190 V C -0.024 176.245 176.094 0.293 0.000 1.052 1190 V CA -0.685 61.689 62.300 0.124 0.000 0.908 1190 V CB 1.760 33.593 31.823 0.016 0.000 1.001 1190 V HN 0.478 nan 8.190 nan 0.000 0.431 1191 M N 4.912 124.692 119.600 0.301 0.000 2.105 1191 M HA 0.459 4.847 4.480 -0.152 0.000 0.350 1191 M C 0.153 176.537 176.300 0.140 0.000 1.308 1191 M CA 0.365 55.804 55.300 0.233 0.000 1.108 1191 M CB 0.777 33.417 32.600 0.067 0.000 1.622 1191 M HN 0.970 nan 8.290 nan 0.000 0.468 1192 T N 1.587 116.217 114.554 0.127 0.000 2.926 1192 T HA 0.874 5.133 4.350 -0.152 0.000 0.289 1192 T C -0.950 173.792 174.700 0.069 0.000 1.054 1192 T CA -0.835 61.319 62.100 0.089 0.000 1.015 1192 T CB 1.374 70.287 68.868 0.075 0.000 1.167 1192 T HN 0.696 nan 8.240 nan 0.000 0.526 1193 C N 1.477 120.814 119.300 0.062 0.000 2.701 1193 C HA 0.609 4.978 4.460 -0.152 0.000 0.336 1193 C C -0.275 174.745 174.990 0.050 0.000 1.123 1193 C CA -0.853 58.195 59.018 0.050 0.000 1.326 1193 C CB 1.319 29.086 27.740 0.045 0.000 1.833 1193 C HN 0.899 nan 8.230 nan 0.000 0.473 1194 V N 5.022 124.961 119.914 0.042 0.000 2.406 1194 V HA 0.391 4.420 4.120 -0.152 0.000 0.272 1194 V C 0.375 176.490 176.094 0.036 0.000 1.043 1194 V CA -0.017 62.307 62.300 0.040 0.000 0.915 1194 V CB 0.789 32.631 31.823 0.032 0.000 0.988 1194 V HN 0.752 nan 8.190 nan 0.000 0.466 1195 I N 1.820 122.414 120.570 0.040 0.000 2.664 1195 I HA 0.554 4.633 4.170 -0.152 0.000 0.308 1195 I C 0.416 176.550 176.117 0.029 0.000 0.984 1195 I CA -0.660 60.660 61.300 0.035 0.000 1.213 1195 I CB 1.084 39.108 38.000 0.040 0.000 1.379 1195 I HN 0.459 nan 8.210 nan 0.000 0.501 1196 N N 5.610 124.325 118.700 0.024 0.000 2.447 1196 N HA 0.093 4.742 4.740 -0.152 0.000 0.263 1196 N C -1.727 173.796 175.510 0.022 0.000 1.226 1196 N CA -1.344 51.718 53.050 0.019 0.000 0.906 1196 N CB 0.895 39.392 38.487 0.017 0.000 1.060 1196 N HN 0.514 nan 8.380 nan 0.000 0.468 1197 P HA 0.044 nan 4.420 nan 0.000 0.258 1197 P C -0.792 176.521 177.300 0.023 0.000 1.319 1197 P CA 0.429 63.542 63.100 0.023 0.000 0.785 1197 P CB 0.149 31.855 31.700 0.009 0.000 1.252 1198 N N -0.372 118.340 118.700 0.020 0.000 2.329 1198 N HA 0.317 4.966 4.740 -0.152 0.000 0.282 1198 N C -0.871 174.649 175.510 0.016 0.000 1.198 1198 N CA -0.591 52.469 53.050 0.017 0.000 0.790 1198 N CB 2.078 40.573 38.487 0.013 0.000 1.579 1198 N HN -0.043 nan 8.380 nan 0.000 0.475 1199 M N 0.000 119.609 119.600 0.015 0.000 2.572 1199 M HA 0.000 4.389 4.480 -0.152 0.000 0.227 1199 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1199 M CB 0.000 32.607 32.600 0.012 0.000 1.302 1199 M HN 0.000 nan 8.290 nan 0.000 0.411