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 1wc5_1_C 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 0.000 174.602 174.600 0.003 0.000 1.055 1002 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 1002 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 1003 H N 1.091 120.149 119.070 -0.019 0.000 3.043 1003 H HA 0.483 4.974 4.556 -0.109 0.000 0.317 1003 H C -1.144 174.170 175.328 -0.023 0.000 1.321 1003 H CA -0.853 55.183 56.048 -0.021 0.000 1.243 1003 H CB 0.580 30.325 29.762 -0.028 0.000 1.924 1003 H HN 0.648 nan 8.280 nan 0.000 0.527 1004 M N 2.773 122.484 119.600 0.186 0.000 2.077 1004 M HA 0.343 4.757 4.480 -0.109 0.000 0.348 1004 M C -0.121 176.275 176.300 0.160 0.000 1.252 1004 M CA -0.689 54.683 55.300 0.120 0.000 1.096 1004 M CB 0.245 32.892 32.600 0.078 0.000 1.568 1004 M HN 0.777 nan 8.290 nan 0.000 0.456 1005 R N 6.569 127.158 120.500 0.148 0.000 2.458 1005 R HA 0.187 4.461 4.340 -0.109 0.000 0.303 1005 R C -2.287 174.009 176.300 -0.008 0.000 1.013 1005 R CA -0.760 55.391 56.100 0.083 0.000 1.026 1005 R CB 0.083 30.426 30.300 0.070 0.000 0.948 1005 R HN 0.410 nan 8.270 nan 0.000 0.417 1006 P HA -0.152 nan 4.420 nan 0.000 0.261 1006 P C -1.221 176.070 177.300 -0.014 0.000 1.158 1006 P CA 0.769 63.791 63.100 -0.130 0.000 0.758 1006 P CB 0.386 31.868 31.700 -0.363 0.000 0.763 1007 E N 3.934 124.149 120.200 0.026 0.000 2.336 1007 E HA 0.655 4.940 4.350 -0.109 0.000 0.267 1007 E C -2.946 173.687 176.600 0.055 0.000 0.906 1007 E CA -2.859 53.566 56.400 0.042 0.000 0.781 1007 E CB 1.003 30.728 29.700 0.041 0.000 1.261 1007 E HN 0.106 nan 8.360 nan 0.000 0.436 1008 P HA 0.207 nan 4.420 nan 0.000 0.272 1008 P C -1.076 176.254 177.300 0.049 0.000 1.240 1008 P CA -0.370 62.760 63.100 0.050 0.000 0.791 1008 P CB 0.496 32.222 31.700 0.043 0.000 0.978 1009 R N 0.877 121.406 120.500 0.048 0.000 3.197 1009 R HA 0.368 4.642 4.340 -0.109 0.000 0.261 1009 R C -2.033 174.291 176.300 0.041 0.000 1.015 1009 R CA -0.803 55.325 56.100 0.047 0.000 0.949 1009 R CB 0.231 30.566 30.300 0.058 0.000 1.256 1009 R HN 0.323 nan 8.270 nan 0.000 0.514 1010 L N 5.891 127.135 121.223 0.035 0.000 2.319 1010 L HA 0.615 4.889 4.340 -0.109 0.000 0.280 1010 L C -0.548 176.335 176.870 0.022 0.000 1.099 1010 L CA 0.184 55.038 54.840 0.023 0.000 0.828 1010 L CB 0.727 42.798 42.059 0.021 0.000 1.150 1010 L HN 0.598 nan 8.230 nan 0.000 0.442 1011 I N 0.293 120.871 120.570 0.012 0.000 3.195 1011 I HA 0.595 4.699 4.170 -0.109 0.000 0.313 1011 I C -1.033 175.085 176.117 0.001 0.000 1.237 1011 I CA -0.643 60.673 61.300 0.026 0.000 0.963 1011 I CB 2.467 40.497 38.000 0.049 0.000 1.278 1011 I HN 0.372 nan 8.210 nan 0.000 0.460 1012 T N 3.771 118.350 114.554 0.043 0.000 2.807 1012 T HA 0.677 4.961 4.350 -0.109 0.000 0.279 1012 T C -0.416 174.349 174.700 0.109 0.000 0.993 1012 T CA -0.230 61.880 62.100 0.017 0.000 0.970 1012 T CB 1.298 70.135 68.868 -0.051 0.000 0.950 1012 T HN 0.384 nan 8.240 nan 0.000 0.441 1013 I N 3.468 124.080 120.570 0.070 0.000 2.378 1013 I HA 0.516 4.621 4.170 -0.109 0.000 0.291 1013 I C -0.583 175.561 176.117 0.045 0.000 0.992 1013 I CA -0.829 60.498 61.300 0.045 0.000 1.154 1013 I CB 1.728 39.754 38.000 0.043 0.000 1.315 1013 I HN 0.356 nan 8.210 nan 0.000 0.448 1014 L N 6.585 127.796 121.223 -0.020 0.000 2.333 1014 L HA 0.628 4.902 4.340 -0.109 0.000 0.280 1014 L C -1.680 175.100 176.870 -0.150 0.000 1.004 1014 L CA -0.298 54.547 54.840 0.008 0.000 0.820 1014 L CB 1.274 43.389 42.059 0.094 0.000 1.247 1014 L HN 0.418 nan 8.230 nan 0.000 0.416 1015 F N 2.978 122.962 119.950 0.056 0.000 2.507 1015 F HA 0.591 5.083 4.527 -0.059 0.000 0.325 1015 F C -0.012 175.802 175.800 0.024 0.000 1.116 1015 F CA -0.385 57.636 58.000 0.035 0.000 0.930 1015 F CB 2.425 41.445 39.000 0.035 0.000 1.146 1015 F HN 0.506 nan 8.300 nan 0.000 0.447 1016 S N 1.778 117.591 115.700 0.188 0.000 2.548 1016 S HA 0.663 5.067 4.470 -0.109 0.000 0.276 1016 S C -1.867 172.784 174.600 0.084 0.000 1.129 1016 S CA -0.728 57.507 58.200 0.060 0.000 0.931 1016 S CB 2.264 65.328 63.200 -0.226 0.000 1.068 1016 S HN 0.568 nan 8.310 nan 0.000 0.480 1017 D N 1.584 122.064 120.400 0.133 0.000 2.879 1017 D HA 0.404 4.978 4.640 -0.109 0.000 0.236 1017 D C -0.526 175.875 176.300 0.169 0.000 1.171 1017 D CA -0.666 53.410 54.000 0.127 0.000 0.868 1017 D CB 1.487 42.349 40.800 0.103 0.000 1.598 1017 D HN 0.666 nan 8.370 nan 0.000 0.497 1018 I N 2.330 122.925 120.570 0.042 0.000 2.618 1018 I HA 0.040 4.145 4.170 -0.109 0.000 0.284 1018 I C 0.396 176.575 176.117 0.103 0.000 1.146 1018 I CA -0.386 60.941 61.300 0.044 0.000 1.425 1018 I CB 1.037 38.938 38.000 -0.164 0.000 1.383 1018 I HN 0.156 nan 8.210 nan 0.000 0.562 1019 V N 6.165 126.159 119.914 0.133 0.000 2.508 1019 V HA 0.205 4.259 4.120 -0.109 0.000 0.281 1019 V C 1.036 177.178 176.094 0.081 0.000 1.041 1019 V CA 0.166 62.525 62.300 0.099 0.000 1.016 1019 V CB 0.693 32.567 31.823 0.084 0.000 0.984 1019 V HN 1.119 nan 8.190 nan 0.000 0.478 1020 G N 4.490 113.330 108.800 0.068 0.000 2.371 1020 G HA2 -0.321 3.573 3.960 -0.109 0.000 0.299 1020 G HA3 -0.321 3.573 3.960 -0.109 0.000 0.299 1020 G C 0.375 175.301 174.900 0.043 0.000 1.014 1020 G CA 0.650 45.776 45.100 0.043 0.000 1.097 1020 G HN 0.825 nan 8.290 nan 0.000 0.512 1021 F N 0.509 120.419 119.950 -0.067 0.000 2.234 1021 F HA -0.023 4.440 4.527 -0.107 0.000 0.299 1021 F C 2.602 178.352 175.800 -0.084 0.000 1.087 1021 F CA 2.280 60.220 58.000 -0.100 0.000 1.340 1021 F CB -0.111 38.819 39.000 -0.117 0.000 1.031 1021 F HN 0.273 nan 8.300 nan 0.000 0.500 1022 T N 0.469 115.023 114.554 -0.000 0.000 2.622 1022 T HA -0.236 4.048 4.350 -0.109 0.000 0.266 1022 T C 2.070 176.683 174.700 -0.145 0.000 1.047 1022 T CA 1.893 63.955 62.100 -0.064 0.000 1.159 1022 T CB -0.308 68.556 68.868 -0.007 0.000 0.863 1022 T HN 0.215 nan 8.240 nan 0.000 0.422 1023 R N 0.389 120.822 120.500 -0.111 0.000 2.094 1023 R HA -0.096 4.178 4.340 -0.109 0.000 0.239 1023 R C 2.582 178.775 176.300 -0.178 0.000 1.137 1023 R CA 1.896 57.927 56.100 -0.114 0.000 0.943 1023 R CB -0.446 29.806 30.300 -0.079 0.000 0.850 1023 R HN 0.397 nan 8.270 nan 0.000 0.433 1024 M N 0.003 119.451 119.600 -0.253 0.000 2.117 1024 M HA -0.182 4.233 4.480 -0.109 0.000 0.262 1024 M C 2.298 178.341 176.300 -0.430 0.000 1.065 1024 M CA 1.817 56.915 55.300 -0.337 0.000 1.114 1024 M CB -0.076 32.277 32.600 -0.412 0.000 1.361 1024 M HN 0.110 nan 8.290 nan 0.000 0.408 1025 S N 0.627 115.983 115.700 -0.573 0.000 2.400 1025 S HA -0.157 4.247 4.470 -0.109 0.000 0.232 1025 S C 1.543 175.989 174.600 -0.256 0.000 1.025 1025 S CA 1.718 59.623 58.200 -0.493 0.000 0.993 1025 S CB -0.464 62.479 63.200 -0.429 0.000 0.808 1025 S HN 0.617 nan 8.310 nan 0.000 0.478 1026 N N 1.414 119.995 118.700 -0.199 0.000 2.171 1026 N HA 0.065 4.739 4.740 -0.109 0.000 0.184 1026 N C 1.944 177.383 175.510 -0.118 0.000 1.021 1026 N CA 1.289 54.263 53.050 -0.128 0.000 0.854 1026 N CB -0.768 37.660 38.487 -0.099 0.000 0.994 1026 N HN 0.496 nan 8.380 nan 0.000 0.426 1027 A N 1.667 124.406 122.820 -0.134 0.000 1.930 1027 A HA 0.034 4.289 4.320 -0.109 0.000 0.217 1027 A C 1.526 179.042 177.584 -0.114 0.000 1.175 1027 A CA 0.670 52.641 52.037 -0.111 0.000 0.627 1027 A CB -0.414 18.520 19.000 -0.110 0.000 0.815 1027 A HN 0.114 nan 8.150 nan 0.000 0.443 1028 L N -1.143 119.987 121.223 -0.154 0.000 2.682 1028 L HA 0.362 4.637 4.340 -0.109 0.000 0.209 1028 L C 0.406 177.208 176.870 -0.114 0.000 1.195 1028 L CA -0.654 54.102 54.840 -0.141 0.000 0.869 1028 L CB 0.069 42.011 42.059 -0.194 0.000 1.599 1028 L HN 0.612 nan 8.230 nan 0.000 0.518 1029 Q N -1.622 118.121 119.800 -0.094 0.000 2.379 1029 Q HA 0.293 4.567 4.340 -0.109 0.000 0.278 1029 Q C 0.112 176.079 176.000 -0.055 0.000 1.068 1029 Q CA -0.478 55.285 55.803 -0.068 0.000 0.816 1029 Q CB 1.829 30.538 28.738 -0.048 0.000 1.387 1029 Q HN 0.532 nan 8.270 nan 0.000 0.413 1030 S N 1.297 116.973 115.700 -0.040 0.000 1.997 1030 S HA -0.427 3.977 4.470 -0.109 0.000 0.506 1030 S C 1.701 176.290 174.600 -0.018 0.000 0.944 1030 S CA 2.974 61.161 58.200 -0.022 0.000 3.123 1030 S CB -0.769 62.423 63.200 -0.013 0.000 2.202 1030 S HN 0.945 nan 8.310 nan 0.000 0.542 1031 Q N 0.918 120.710 119.800 -0.012 0.000 2.325 1031 Q HA -0.098 4.177 4.340 -0.109 0.000 0.211 1031 Q C 2.168 178.162 176.000 -0.011 0.000 0.988 1031 Q CA 1.826 57.627 55.803 -0.005 0.000 0.887 1031 Q CB -1.126 27.612 28.738 -0.000 0.000 0.915 1031 Q HN 0.719 nan 8.270 nan 0.000 0.440 1032 G N 1.311 110.093 108.800 -0.030 0.000 2.425 1032 G HA2 -0.083 3.811 3.960 -0.109 0.000 0.213 1032 G HA3 -0.083 3.811 3.960 -0.109 0.000 0.213 1032 G C 1.573 176.426 174.900 -0.079 0.000 1.201 1032 G CA 0.718 45.786 45.100 -0.053 0.000 0.799 1032 G HN 0.219 nan 8.290 nan 0.000 0.534 1033 V N 1.942 121.805 119.914 -0.086 0.000 2.255 1033 V HA -0.200 3.854 4.120 -0.109 0.000 0.247 1033 V C 3.393 179.493 176.094 0.009 0.000 1.051 1033 V CA 2.269 64.524 62.300 -0.074 0.000 1.018 1033 V CB -1.010 30.771 31.823 -0.070 0.000 0.641 1033 V HN 0.472 nan 8.190 nan 0.000 0.445 1034 A N -0.653 122.174 122.820 0.012 0.000 1.892 1034 A HA -0.265 3.989 4.320 -0.109 0.000 0.218 1034 A C 2.202 179.800 177.584 0.024 0.000 1.188 1034 A CA 2.080 54.131 52.037 0.024 0.000 0.631 1034 A CB -0.507 18.503 19.000 0.017 0.000 0.822 1034 A HN 0.508 nan 8.150 nan 0.000 0.447 1035 E N -0.633 119.579 120.200 0.019 0.000 2.152 1035 E HA -0.059 4.225 4.350 -0.109 0.000 0.192 1035 E C 1.985 178.628 176.600 0.072 0.000 0.983 1035 E CA 0.743 57.172 56.400 0.049 0.000 0.818 1035 E CB -0.392 29.341 29.700 0.056 0.000 0.758 1035 E HN 0.656 nan 8.360 nan 0.000 0.467 1036 L N 0.074 121.280 121.223 -0.027 0.000 2.093 1036 L HA -0.091 4.183 4.340 -0.109 0.000 0.208 1036 L C 2.304 179.182 176.870 0.015 0.000 1.085 1036 L CA 0.902 55.646 54.840 -0.160 0.000 0.755 1036 L CB -0.119 41.610 42.059 -0.549 0.000 0.904 1036 L HN 0.137 nan 8.230 nan 0.000 0.435 1037 L N -0.136 121.106 121.223 0.032 0.000 2.027 1037 L HA -0.229 4.046 4.340 -0.109 0.000 0.206 1037 L C 2.351 179.266 176.870 0.075 0.000 1.074 1037 L CA 1.407 56.267 54.840 0.034 0.000 0.745 1037 L CB -0.519 41.517 42.059 -0.039 0.000 0.898 1037 L HN 0.428 nan 8.230 nan 0.000 0.433 1038 N N -0.037 118.691 118.700 0.046 0.000 2.149 1038 N HA -0.218 4.456 4.740 -0.109 0.000 0.188 1038 N C 1.607 177.166 175.510 0.081 0.000 1.019 1038 N CA 1.386 54.451 53.050 0.025 0.000 0.857 1038 N CB -0.138 38.368 38.487 0.031 0.000 0.997 1038 N HN 0.489 nan 8.380 nan 0.000 0.426 1039 E N -0.271 120.043 120.200 0.190 0.000 2.072 1039 E HA -0.181 4.103 4.350 -0.109 0.000 0.191 1039 E C 1.749 178.503 176.600 0.258 0.000 0.985 1039 E CA 0.642 57.186 56.400 0.240 0.000 0.801 1039 E CB -0.221 29.724 29.700 0.409 0.000 0.750 1039 E HN 0.422 nan 8.360 nan 0.000 0.452 1040 Y N 1.751 122.204 120.300 0.254 0.000 2.114 1040 Y HA -0.201 4.281 4.550 -0.113 0.000 0.284 1040 Y C 1.985 177.892 175.900 0.012 0.000 1.143 1040 Y CA 1.473 59.703 58.100 0.217 0.000 1.135 1040 Y CB -0.244 38.343 38.460 0.213 0.000 0.980 1040 Y HN -0.079 nan 8.280 nan 0.000 0.499 1041 L N -0.343 120.841 121.223 -0.065 0.000 2.141 1041 L HA -0.131 4.144 4.340 -0.109 0.000 0.209 1041 L C 2.672 179.411 176.870 -0.218 0.000 1.094 1041 L CA 1.075 55.721 54.840 -0.324 0.000 0.763 1041 L CB -1.229 40.488 42.059 -0.569 0.000 0.908 1041 L HN 0.451 nan 8.230 nan 0.000 0.437 1042 G N -0.403 108.335 108.800 -0.103 0.000 2.421 1042 G HA2 -0.211 3.683 3.960 -0.109 0.000 0.216 1042 G HA3 -0.211 3.683 3.960 -0.109 0.000 0.216 1042 G C 1.503 176.353 174.900 -0.083 0.000 1.171 1042 G CA 0.328 45.397 45.100 -0.051 0.000 0.775 1042 G HN 0.240 nan 8.290 nan 0.000 0.543 1043 E N 0.135 120.271 120.200 -0.107 0.000 2.072 1043 E HA -0.026 4.258 4.350 -0.109 0.000 0.190 1043 E C 2.739 179.225 176.600 -0.189 0.000 0.982 1043 E CA 0.593 56.920 56.400 -0.122 0.000 0.803 1043 E CB -0.287 29.351 29.700 -0.103 0.000 0.755 1043 E HN 0.284 nan 8.360 nan 0.000 0.453 1044 M N 0.657 120.063 119.600 -0.325 0.000 2.117 1044 M HA -0.105 4.310 4.480 -0.109 0.000 0.262 1044 M C 2.448 178.592 176.300 -0.261 0.000 1.065 1044 M CA 1.807 56.895 55.300 -0.353 0.000 1.114 1044 M CB -1.829 30.423 32.600 -0.580 0.000 1.361 1044 M HN 0.145 nan 8.290 nan 0.000 0.408 1045 T N -1.383 113.024 114.554 -0.245 0.000 2.788 1045 T HA -0.181 4.104 4.350 -0.109 0.000 0.268 1045 T C 1.988 176.400 174.700 -0.480 0.000 1.044 1045 T CA 1.398 63.273 62.100 -0.376 0.000 1.139 1045 T CB -0.490 68.219 68.868 -0.265 0.000 0.867 1045 T HN 0.394 nan 8.240 nan 0.000 0.454 1046 R N 1.588 121.957 120.500 -0.218 0.000 2.091 1046 R HA -0.019 4.256 4.340 -0.109 0.000 0.238 1046 R C 2.718 178.991 176.300 -0.044 0.000 1.136 1046 R CA 1.502 57.562 56.100 -0.066 0.000 0.959 1046 R CB -0.814 29.477 30.300 -0.015 0.000 0.856 1046 R HN 0.484 nan 8.270 nan 0.000 0.437 1047 A N 0.285 123.057 122.820 -0.080 0.000 1.933 1047 A HA -0.099 4.155 4.320 -0.109 0.000 0.218 1047 A C 2.272 179.847 177.584 -0.014 0.000 1.175 1047 A CA 1.592 53.608 52.037 -0.034 0.000 0.628 1047 A CB -0.488 18.484 19.000 -0.046 0.000 0.814 1047 A HN 0.243 nan 8.150 nan 0.000 0.444 1048 V N -0.947 118.907 119.914 -0.100 0.000 2.270 1048 V HA -0.255 3.800 4.120 -0.109 0.000 0.245 1048 V C 2.322 178.448 176.094 0.054 0.000 1.043 1048 V CA 2.039 64.298 62.300 -0.068 0.000 1.014 1048 V CB -1.012 30.664 31.823 -0.244 0.000 0.645 1048 V HN 0.649 nan 8.190 nan 0.000 0.447 1049 F N 0.297 120.230 119.950 -0.030 0.000 2.069 1049 F HA -0.248 4.215 4.527 -0.108 0.000 0.298 1049 F C 2.608 178.400 175.800 -0.013 0.000 1.113 1049 F CA 1.639 59.618 58.000 -0.035 0.000 1.214 1049 F CB -0.299 38.682 39.000 -0.031 0.000 0.978 1049 F HN 0.170 nan 8.300 nan 0.000 0.474 1050 E N -0.077 120.247 120.200 0.206 0.000 2.331 1050 E HA -0.185 4.100 4.350 -0.109 0.000 0.199 1050 E C 0.774 177.433 176.600 0.098 0.000 1.008 1050 E CA 0.621 57.092 56.400 0.117 0.000 0.843 1050 E CB -0.143 29.606 29.700 0.082 0.000 0.761 1050 E HN 0.363 nan 8.360 nan 0.000 0.507 1051 N N 0.455 119.230 118.700 0.125 0.000 2.273 1051 N HA -0.005 4.669 4.740 -0.109 0.000 0.231 1051 N C -0.539 175.076 175.510 0.176 0.000 1.134 1051 N CA 0.137 53.270 53.050 0.139 0.000 0.856 1051 N CB 1.017 39.601 38.487 0.161 0.000 1.068 1051 N HN 0.051 nan 8.380 nan 0.000 0.510 1052 Q N -1.601 118.272 119.800 0.123 0.000 2.452 1052 Q HA -0.135 4.140 4.340 -0.109 0.000 0.248 1052 Q C 0.437 176.456 176.000 0.030 0.000 0.874 1052 Q CA 0.976 56.826 55.803 0.078 0.000 1.208 1052 Q CB -2.247 26.535 28.738 0.074 0.000 1.569 1052 Q HN 0.448 nan 8.270 nan 0.000 0.579 1053 G N 0.760 109.554 108.800 -0.010 0.000 2.425 1053 G HA2 0.566 4.461 3.960 -0.109 0.000 0.302 1053 G HA3 0.566 4.461 3.960 -0.109 0.000 0.302 1053 G C 0.056 174.833 174.900 -0.205 0.000 1.159 1053 G CA 0.323 45.167 45.100 -0.426 0.000 0.865 1053 G HN 0.176 nan 8.290 nan 0.000 0.515 1054 T N -1.534 112.836 114.554 -0.307 0.000 2.829 1054 T HA 0.478 4.763 4.350 -0.109 0.000 0.282 1054 T C -0.162 174.436 174.700 -0.170 0.000 0.990 1054 T CA -0.705 61.329 62.100 -0.109 0.000 1.028 1054 T CB 1.840 70.643 68.868 -0.107 0.000 0.951 1054 T HN 0.269 nan 8.240 nan 0.000 0.460 1055 V N 3.916 123.769 119.914 -0.103 0.000 2.372 1055 V HA 0.104 4.158 4.120 -0.109 0.000 0.261 1055 V C 1.477 177.440 176.094 -0.218 0.000 1.055 1055 V CA -0.263 61.892 62.300 -0.242 0.000 0.930 1055 V CB 0.560 32.170 31.823 -0.354 0.000 1.031 1055 V HN 1.057 nan 8.190 nan 0.000 0.479 1056 D N 4.834 125.108 120.400 -0.210 0.000 2.084 1056 D HA -0.090 4.484 4.640 -0.109 0.000 0.194 1056 D C 0.748 176.929 176.300 -0.199 0.000 0.990 1056 D CA 1.617 55.530 54.000 -0.145 0.000 0.826 1056 D CB 0.532 41.245 40.800 -0.145 0.000 0.971 1056 D HN 0.775 nan 8.370 nan 0.000 0.453 1057 K N -2.548 117.674 120.400 -0.298 0.000 2.809 1057 K HA 0.265 4.520 4.320 -0.109 0.000 0.293 1057 K C -1.494 174.888 176.600 -0.363 0.000 1.061 1057 K CA -0.835 55.236 56.287 -0.361 0.000 0.837 1057 K CB 0.046 32.463 32.500 -0.139 0.000 1.524 1057 K HN -0.092 nan 8.250 nan 0.000 0.370 1058 F N 0.750 120.695 119.950 -0.009 0.000 2.443 1058 F HA 0.510 4.970 4.527 -0.112 0.000 0.335 1058 F C -0.278 175.527 175.800 0.010 0.000 1.104 1058 F CA -1.246 56.751 58.000 -0.005 0.000 1.013 1058 F CB 2.382 41.374 39.000 -0.013 0.000 1.136 1058 F HN 0.092 nan 8.300 nan 0.000 0.470 1059 V N 3.565 123.606 119.914 0.211 0.000 2.266 1059 V HA 0.518 4.572 4.120 -0.109 0.000 0.266 1059 V C 0.513 176.644 176.094 0.061 0.000 1.036 1059 V CA -0.040 62.332 62.300 0.121 0.000 0.828 1059 V CB 0.073 31.972 31.823 0.126 0.000 1.081 1059 V HN 1.158 nan 8.190 nan 0.000 0.449 1060 G N 5.183 113.998 108.800 0.026 0.000 2.543 1060 G HA2 -0.335 3.559 3.960 -0.109 0.000 0.286 1060 G HA3 -0.335 3.559 3.960 -0.109 0.000 0.286 1060 G C 0.359 175.150 174.900 -0.181 0.000 1.153 1060 G CA 0.690 45.745 45.100 -0.076 0.000 0.968 1060 G HN 0.938 nan 8.290 nan 0.000 0.544 1061 D N 1.190 121.405 120.400 -0.308 0.000 2.336 1061 D HA 0.599 5.174 4.640 -0.109 0.000 0.228 1061 D C 0.662 176.878 176.300 -0.140 0.000 1.120 1061 D CA 0.907 54.639 54.000 -0.447 0.000 0.839 1061 D CB 0.412 40.686 40.800 -0.877 0.000 0.932 1061 D HN 0.937 nan 8.370 nan 0.000 0.509 1062 A N 0.308 123.133 122.820 0.008 0.000 2.355 1062 A HA 0.667 4.921 4.320 -0.109 0.000 0.324 1062 A C -0.783 176.932 177.584 0.218 0.000 1.117 1062 A CA -0.840 51.273 52.037 0.127 0.000 0.785 1062 A CB 0.934 20.018 19.000 0.140 0.000 1.254 1062 A HN 0.216 nan 8.150 nan 0.000 0.453 1063 I N 1.483 122.175 120.570 0.203 0.000 2.493 1063 I HA 0.477 4.582 4.170 -0.109 0.000 0.298 1063 I C 0.056 176.193 176.117 0.033 0.000 0.998 1063 I CA -0.117 61.291 61.300 0.181 0.000 1.137 1063 I CB 1.930 39.991 38.000 0.102 0.000 1.310 1063 I HN 0.731 nan 8.210 nan 0.000 0.445 1064 M N 5.605 125.143 119.600 -0.104 0.000 2.125 1064 M HA 0.795 5.210 4.480 -0.109 0.000 0.321 1064 M C -1.387 174.723 176.300 -0.316 0.000 0.983 1064 M CA -0.422 54.652 55.300 -0.377 0.000 0.934 1064 M CB 1.219 33.587 32.600 -0.386 0.000 1.542 1064 M HN 0.742 nan 8.290 nan 0.000 0.424 1065 A N 6.088 128.729 122.820 -0.299 0.000 2.355 1065 A HA 0.848 5.102 4.320 -0.109 0.000 0.317 1065 A C -1.459 175.992 177.584 -0.221 0.000 1.094 1065 A CA -0.759 51.133 52.037 -0.242 0.000 0.764 1065 A CB 1.210 20.120 19.000 -0.150 0.000 1.230 1065 A HN 0.912 nan 8.150 nan 0.000 0.448 1066 L N 0.984 122.021 121.223 -0.310 0.000 2.330 1066 L HA 0.609 4.884 4.340 -0.109 0.000 0.271 1066 L C -1.424 175.174 176.870 -0.454 0.000 1.013 1066 L CA -0.710 54.012 54.840 -0.196 0.000 0.816 1066 L CB 1.626 43.637 42.059 -0.081 0.000 1.287 1066 L HN 0.730 nan 8.230 nan 0.000 0.435 1067 Y N 0.093 120.375 120.300 -0.030 0.000 2.333 1067 Y HA 0.538 5.018 4.550 -0.116 0.000 0.324 1067 Y C 0.665 176.552 175.900 -0.021 0.000 1.033 1067 Y CA -0.330 57.753 58.100 -0.028 0.000 1.224 1067 Y CB 1.896 40.326 38.460 -0.051 0.000 1.120 1067 Y HN 0.761 nan 8.280 nan 0.000 0.457 1068 G N 1.278 110.128 108.800 0.082 0.000 2.318 1068 G HA2 0.214 4.109 3.960 -0.109 0.000 0.172 1068 G HA3 0.214 4.109 3.960 -0.109 0.000 0.172 1068 G C -0.332 174.606 174.900 0.064 0.000 1.002 1068 G CA -0.179 44.959 45.100 0.063 0.000 0.697 1068 G HN 1.122 nan 8.290 nan 0.000 0.483 1069 A N 0.165 123.030 122.820 0.075 0.000 2.517 1069 A HA 0.860 5.115 4.320 -0.109 0.000 0.297 1069 A C -1.610 176.026 177.584 0.087 0.000 1.050 1069 A CA -0.395 51.729 52.037 0.144 0.000 0.694 1069 A CB 1.720 20.892 19.000 0.287 0.000 1.277 1069 A HN 0.031 nan 8.150 nan 0.000 0.400 1070 P HA -0.003 nan 4.420 nan 0.000 0.227 1070 P C -0.026 177.234 177.300 -0.067 0.000 1.161 1070 P CA 0.707 63.722 63.100 -0.143 0.000 0.788 1070 P CB 0.268 31.680 31.700 -0.481 0.000 0.822 1071 E N 1.708 121.862 120.200 -0.077 0.000 2.366 1071 E HA 0.063 4.348 4.350 -0.109 0.000 0.266 1071 E C -0.018 176.574 176.600 -0.013 0.000 1.015 1071 E CA 0.177 56.548 56.400 -0.050 0.000 0.906 1071 E CB 0.535 30.200 29.700 -0.058 0.000 0.979 1071 E HN 0.260 nan 8.360 nan 0.000 0.443 1072 E N 2.191 122.387 120.200 -0.007 0.000 2.376 1072 E HA 0.130 4.415 4.350 -0.109 0.000 0.266 1072 E C -0.272 176.333 176.600 0.007 0.000 1.009 1072 E CA 0.426 56.830 56.400 0.007 0.000 0.902 1072 E CB 0.565 30.268 29.700 0.005 0.000 0.972 1072 E HN 0.308 nan 8.360 nan 0.000 0.439 1073 M N 2.861 122.469 119.600 0.014 0.000 2.371 1073 M HA 0.245 4.659 4.480 -0.109 0.000 0.287 1073 M C -0.885 175.416 176.300 0.000 0.000 1.149 1073 M CA -0.593 54.714 55.300 0.011 0.000 0.929 1073 M CB 1.680 34.298 32.600 0.029 0.000 1.683 1073 M HN 0.582 nan 8.290 nan 0.000 0.470 1074 S N 3.765 119.459 115.700 -0.010 0.000 2.579 1074 S HA 0.324 4.728 4.470 -0.109 0.000 0.275 1074 S C -2.310 172.252 174.600 -0.063 0.000 1.345 1074 S CA -0.684 57.504 58.200 -0.019 0.000 1.031 1074 S CB 0.499 63.691 63.200 -0.012 0.000 0.892 1074 S HN 0.609 nan 8.310 nan 0.000 0.529 1075 P HA -0.132 nan 4.420 nan 0.000 0.215 1075 P C 1.826 178.826 177.300 -0.500 0.000 1.153 1075 P CA 1.806 64.812 63.100 -0.156 0.000 0.853 1075 P CB -0.159 31.559 31.700 0.030 0.000 0.788 1076 S N -1.115 114.355 115.700 -0.383 0.000 2.387 1076 S HA -0.111 4.294 4.470 -0.109 0.000 0.226 1076 S C 1.887 176.284 174.600 -0.338 0.000 1.026 1076 S CA 0.853 58.733 58.200 -0.534 0.000 0.972 1076 S CB -1.014 62.172 63.200 -0.022 0.000 0.814 1076 S HN 0.038 nan 8.310 nan 0.000 0.477 1077 E N 1.733 121.822 120.200 -0.185 0.000 2.072 1077 E HA -0.115 4.169 4.350 -0.109 0.000 0.191 1077 E C 2.331 178.844 176.600 -0.145 0.000 0.985 1077 E CA 1.067 57.396 56.400 -0.118 0.000 0.801 1077 E CB -0.481 29.188 29.700 -0.052 0.000 0.750 1077 E HN 0.708 nan 8.360 nan 0.000 0.452 1078 Q N 0.256 119.957 119.800 -0.166 0.000 2.045 1078 Q HA -0.150 4.124 4.340 -0.109 0.000 0.206 1078 Q C 2.373 178.185 176.000 -0.313 0.000 0.991 1078 Q CA 1.732 57.444 55.803 -0.152 0.000 0.851 1078 Q CB -0.151 28.515 28.738 -0.121 0.000 0.911 1078 Q HN 0.118 nan 8.270 nan 0.000 0.418 1079 V N 0.662 120.356 119.914 -0.367 0.000 2.407 1079 V HA -0.262 3.792 4.120 -0.109 0.000 0.248 1079 V C 2.311 178.250 176.094 -0.259 0.000 1.055 1079 V CA 1.857 63.952 62.300 -0.341 0.000 1.049 1079 V CB -0.595 30.975 31.823 -0.423 0.000 0.662 1079 V HN 0.318 nan 8.190 nan 0.000 0.455 1080 R N -0.020 120.348 120.500 -0.220 0.000 2.073 1080 R HA -0.160 4.114 4.340 -0.109 0.000 0.234 1080 R C 2.569 178.782 176.300 -0.146 0.000 1.134 1080 R CA 1.711 57.731 56.100 -0.132 0.000 0.952 1080 R CB -0.134 30.114 30.300 -0.088 0.000 0.850 1080 R HN 0.426 nan 8.270 nan 0.000 0.433 1081 R N -0.358 120.030 120.500 -0.186 0.000 2.075 1081 R HA -0.024 4.250 4.340 -0.109 0.000 0.232 1081 R C 2.335 178.400 176.300 -0.392 0.000 1.126 1081 R CA 1.271 57.265 56.100 -0.177 0.000 0.963 1081 R CB -0.276 30.006 30.300 -0.031 0.000 0.858 1081 R HN 0.240 nan 8.270 nan 0.000 0.435 1082 A N 1.204 123.542 122.820 -0.803 0.000 1.902 1082 A HA -0.132 4.123 4.320 -0.109 0.000 0.217 1082 A C 2.129 179.519 177.584 -0.322 0.000 1.181 1082 A CA 1.224 52.720 52.037 -0.902 0.000 0.623 1082 A CB -0.470 18.022 19.000 -0.848 0.000 0.818 1082 A HN 0.181 nan 8.150 nan 0.000 0.443 1083 I N -0.470 119.969 120.570 -0.219 0.000 2.315 1083 I HA -0.222 3.883 4.170 -0.109 0.000 0.248 1083 I C 2.926 179.014 176.117 -0.049 0.000 1.117 1083 I CA 0.918 62.163 61.300 -0.091 0.000 1.404 1083 I CB -0.388 37.576 38.000 -0.060 0.000 1.071 1083 I HN 0.369 nan 8.210 nan 0.000 0.419 1084 A N 0.735 123.518 122.820 -0.063 0.000 1.898 1084 A HA -0.175 4.079 4.320 -0.109 0.000 0.216 1084 A C 2.382 179.969 177.584 0.006 0.000 1.181 1084 A CA 2.308 54.334 52.037 -0.018 0.000 0.620 1084 A CB -0.999 17.992 19.000 -0.015 0.000 0.819 1084 A HN 0.365 nan 8.150 nan 0.000 0.442 1085 T N 0.530 115.083 114.554 -0.000 0.000 2.708 1085 T HA -0.056 4.228 4.350 -0.109 0.000 0.266 1085 T C 2.255 176.979 174.700 0.041 0.000 1.037 1085 T CA 1.725 63.850 62.100 0.041 0.000 1.146 1085 T CB -0.568 68.366 68.868 0.110 0.000 0.865 1085 T HN 0.603 nan 8.240 nan 0.000 0.435 1086 A N 1.758 124.602 122.820 0.039 0.000 1.908 1086 A HA -0.169 4.085 4.320 -0.109 0.000 0.218 1086 A C 2.399 180.072 177.584 0.149 0.000 1.181 1086 A CA 1.722 53.819 52.037 0.099 0.000 0.627 1086 A CB -0.569 18.490 19.000 0.098 0.000 0.818 1086 A HN 0.416 nan 8.150 nan 0.000 0.445 1087 R N -1.060 119.494 120.500 0.089 0.000 2.081 1087 R HA -0.143 4.131 4.340 -0.109 0.000 0.235 1087 R C 2.525 178.876 176.300 0.084 0.000 1.131 1087 R CA 1.546 57.694 56.100 0.081 0.000 0.960 1087 R CB -0.274 30.053 30.300 0.045 0.000 0.856 1087 R HN 0.777 nan 8.270 nan 0.000 0.436 1088 Q N 0.312 120.152 119.800 0.068 0.000 2.224 1088 Q HA -0.111 4.163 4.340 -0.109 0.000 0.203 1088 Q C 1.910 177.956 176.000 0.077 0.000 0.970 1088 Q CA 1.098 56.934 55.803 0.055 0.000 0.865 1088 Q CB 0.148 28.907 28.738 0.035 0.000 0.922 1088 Q HN 0.358 nan 8.270 nan 0.000 0.445 1089 M N -0.183 119.490 119.600 0.122 0.000 2.132 1089 M HA -0.157 4.257 4.480 -0.109 0.000 0.263 1089 M C 1.992 178.507 176.300 0.358 0.000 1.065 1089 M CA 1.201 56.606 55.300 0.174 0.000 1.122 1089 M CB -0.035 32.621 32.600 0.094 0.000 1.365 1089 M HN 0.272 nan 8.290 nan 0.000 0.411 1090 L N -0.824 120.610 121.223 0.351 0.000 2.056 1090 L HA -0.167 4.107 4.340 -0.109 0.000 0.207 1090 L C 2.400 179.313 176.870 0.073 0.000 1.078 1090 L CA 0.751 55.680 54.840 0.147 0.000 0.749 1090 L CB -0.601 41.471 42.059 0.021 0.000 0.901 1090 L HN 0.115 nan 8.230 nan 0.000 0.433 1091 V N 0.197 120.150 119.914 0.065 0.000 2.295 1091 V HA -0.305 3.749 4.120 -0.109 0.000 0.246 1091 V C 2.727 178.833 176.094 0.020 0.000 1.049 1091 V CA 1.912 64.229 62.300 0.028 0.000 1.024 1091 V CB -0.792 31.044 31.823 0.023 0.000 0.648 1091 V HN 0.493 nan 8.190 nan 0.000 0.447 1092 A N -0.491 122.350 122.820 0.035 0.000 2.015 1092 A HA -0.160 4.094 4.320 -0.109 0.000 0.219 1092 A C 2.119 179.703 177.584 -0.001 0.000 1.163 1092 A CA 1.822 53.861 52.037 0.004 0.000 0.646 1092 A CB -0.484 18.515 19.000 -0.001 0.000 0.806 1092 A HN 0.466 nan 8.150 nan 0.000 0.448 1093 L N 0.171 121.444 121.223 0.083 0.000 2.056 1093 L HA -0.128 4.146 4.340 -0.109 0.000 0.207 1093 L C 2.211 179.079 176.870 -0.003 0.000 1.078 1093 L CA 2.659 57.566 54.840 0.111 0.000 0.749 1093 L CB -0.669 41.526 42.059 0.226 0.000 0.901 1093 L HN 0.593 nan 8.230 nan 0.000 0.433 1094 E N -0.320 119.873 120.200 -0.012 0.000 2.058 1094 E HA -0.332 3.952 4.350 -0.109 0.000 0.194 1094 E C 2.292 178.845 176.600 -0.079 0.000 0.997 1094 E CA 1.758 58.138 56.400 -0.033 0.000 0.801 1094 E CB -0.202 29.483 29.700 -0.025 0.000 0.746 1094 E HN 0.523 nan 8.360 nan 0.000 0.450 1095 K N 0.276 120.619 120.400 -0.095 0.000 2.063 1095 K HA -0.162 4.093 4.320 -0.109 0.000 0.208 1095 K C 2.246 178.694 176.600 -0.253 0.000 1.048 1095 K CA 1.305 57.512 56.287 -0.132 0.000 0.928 1095 K CB -0.113 32.323 32.500 -0.106 0.000 0.713 1095 K HN 0.204 nan 8.250 nan 0.000 0.442 1096 L N 0.978 121.977 121.223 -0.373 0.000 2.093 1096 L HA -0.194 4.081 4.340 -0.109 0.000 0.208 1096 L C 2.212 178.507 176.870 -0.959 0.000 1.085 1096 L CA 0.942 55.267 54.840 -0.858 0.000 0.755 1096 L CB -0.508 40.937 42.059 -1.023 0.000 0.904 1096 L HN 0.291 nan 8.230 nan 0.000 0.435 1097 N N -0.189 118.283 118.700 -0.379 0.000 2.188 1097 N HA -0.181 4.493 4.740 -0.109 0.000 0.184 1097 N C 1.853 177.343 175.510 -0.034 0.000 1.018 1097 N CA 1.097 54.128 53.050 -0.032 0.000 0.858 1097 N CB -0.115 38.417 38.487 0.076 0.000 0.989 1097 N HN 0.426 nan 8.380 nan 0.000 0.426 1098 Q N 0.097 119.840 119.800 -0.095 0.000 2.014 1098 Q HA -0.115 4.159 4.340 -0.109 0.000 0.207 1098 Q C 2.182 178.148 176.000 -0.057 0.000 0.993 1098 Q CA 1.782 57.551 55.803 -0.056 0.000 0.850 1098 Q CB -0.534 28.162 28.738 -0.070 0.000 0.916 1098 Q HN 0.401 nan 8.270 nan 0.000 0.417 1099 G N 0.230 108.938 108.800 -0.154 0.000 2.491 1099 G HA2 -0.249 3.646 3.960 -0.109 0.000 0.218 1099 G HA3 -0.249 3.646 3.960 -0.109 0.000 0.218 1099 G C 0.803 175.710 174.900 0.012 0.000 1.180 1099 G CA 0.914 45.935 45.100 -0.133 0.000 0.774 1099 G HN 0.343 nan 8.290 nan 0.000 0.562 1100 W N 0.538 121.858 121.300 0.033 0.000 2.402 1100 W HA 0.052 4.645 4.660 -0.111 0.000 0.286 1100 W C 2.619 179.148 176.519 0.018 0.000 1.221 1100 W CA 0.783 58.145 57.345 0.028 0.000 1.257 1100 W CB -0.910 28.572 29.460 0.037 0.000 1.120 1100 W HN 0.371 nan 8.180 nan 0.000 0.551 1101 Q N 0.330 120.263 119.800 0.221 0.000 2.123 1101 Q HA -0.158 4.117 4.340 -0.109 0.000 0.199 1101 Q C 2.161 178.214 176.000 0.088 0.000 0.966 1101 Q CA 1.291 57.173 55.803 0.132 0.000 0.845 1101 Q CB -0.132 28.663 28.738 0.094 0.000 0.907 1101 Q HN -0.092 nan 8.270 nan 0.000 0.439 1102 E N 0.307 120.550 120.200 0.072 0.000 2.274 1102 E HA -0.104 4.181 4.350 -0.109 0.000 0.194 1102 E C 1.256 177.892 176.600 0.060 0.000 0.996 1102 E CA 0.767 57.197 56.400 0.050 0.000 0.840 1102 E CB 0.226 29.945 29.700 0.031 0.000 0.772 1102 E HN 0.278 nan 8.360 nan 0.000 0.491 1103 R N -1.509 119.045 120.500 0.091 0.000 2.334 1103 R HA 0.133 4.407 4.340 -0.109 0.000 0.216 1103 R C 1.355 177.702 176.300 0.079 0.000 0.905 1103 R CA 0.560 56.714 56.100 0.090 0.000 1.064 1103 R CB 0.534 30.911 30.300 0.128 0.000 1.046 1103 R HN 0.199 nan 8.270 nan 0.000 0.508 1104 G N 0.785 109.632 108.800 0.078 0.000 2.225 1104 G HA2 -0.318 3.577 3.960 -0.109 0.000 0.254 1104 G HA3 -0.318 3.577 3.960 -0.109 0.000 0.254 1104 G C 0.859 175.785 174.900 0.043 0.000 0.988 1104 G CA 0.234 45.365 45.100 0.052 0.000 0.625 1104 G HN 0.255 nan 8.290 nan 0.000 0.527 1105 L N 0.179 121.440 121.223 0.064 0.000 2.129 1105 L HA 0.103 4.377 4.340 -0.109 0.000 0.212 1105 L C 1.619 178.474 176.870 -0.024 0.000 1.087 1105 L CA 1.844 56.680 54.840 -0.007 0.000 0.757 1105 L CB -0.564 41.460 42.059 -0.058 0.000 0.896 1105 L HN 0.663 nan 8.230 nan 0.000 0.434 1106 V N -5.434 114.518 119.914 0.063 0.000 3.078 1106 V HA 0.874 4.928 4.120 -0.109 0.000 0.311 1106 V C 0.442 176.573 176.094 0.061 0.000 1.138 1106 V CA -0.180 62.151 62.300 0.052 0.000 1.007 1106 V CB 1.395 33.290 31.823 0.120 0.000 1.045 1106 V HN 0.206 nan 8.190 nan 0.000 0.432 1107 G N 1.546 110.368 108.800 0.038 0.000 2.176 1107 G HA2 -0.170 3.725 3.960 -0.109 0.000 0.232 1107 G HA3 -0.170 3.725 3.960 -0.109 0.000 0.232 1107 G C 0.147 175.056 174.900 0.017 0.000 0.986 1107 G CA 0.695 45.815 45.100 0.033 0.000 0.643 1107 G HN 1.655 nan 8.290 nan 0.000 0.522 1108 R N -0.979 119.525 120.500 0.006 0.000 2.764 1108 R HA 0.631 4.905 4.340 -0.109 0.000 0.270 1108 R C 0.370 176.660 176.300 -0.016 0.000 1.014 1108 R CA 0.020 56.119 56.100 -0.002 0.000 0.904 1108 R CB 0.383 30.684 30.300 0.002 0.000 1.236 1108 R HN 0.280 nan 8.270 nan 0.000 0.466 1109 N N 0.718 119.407 118.700 -0.018 0.000 2.747 1109 N HA -0.204 4.470 4.740 -0.109 0.000 0.249 1109 N C -0.780 174.710 175.510 -0.033 0.000 1.107 1109 N CA 1.576 54.610 53.050 -0.027 0.000 0.707 1109 N CB -0.348 38.118 38.487 -0.035 0.000 1.054 1109 N HN 0.907 nan 8.380 nan 0.000 0.555 1110 E N -2.354 117.831 120.200 -0.026 0.000 3.799 1110 E HA -0.196 4.088 4.350 -0.109 0.000 0.320 1110 E C -0.587 175.993 176.600 -0.034 0.000 0.760 1110 E CA 1.310 57.694 56.400 -0.027 0.000 1.153 1110 E CB -1.035 28.646 29.700 -0.030 0.000 1.589 1110 E HN 0.371 nan 8.360 nan 0.000 0.448 1111 V N 1.840 121.730 119.914 -0.039 0.000 2.408 1111 V HA 0.332 4.387 4.120 -0.109 0.000 0.267 1111 V C -1.567 174.515 176.094 -0.021 0.000 1.047 1111 V CA -0.784 61.486 62.300 -0.049 0.000 0.937 1111 V CB 0.739 32.518 31.823 -0.074 0.000 0.999 1111 V HN 0.052 nan 8.190 nan 0.000 0.472 1112 P HA 0.368 nan 4.420 nan 0.000 0.282 1112 P C -2.687 174.634 177.300 0.036 0.000 1.259 1112 P CA -2.141 60.965 63.100 0.011 0.000 0.826 1112 P CB 0.732 32.435 31.700 0.006 0.000 1.064 1113 P HA -0.042 nan 4.420 nan 0.000 0.266 1113 P C 0.092 177.466 177.300 0.123 0.000 1.193 1113 P CA 0.259 63.429 63.100 0.117 0.000 0.770 1113 P CB 0.220 31.980 31.700 0.100 0.000 0.836 1114 V N 4.468 124.508 119.914 0.210 0.000 2.872 1114 V HA 0.068 4.122 4.120 -0.109 0.000 0.307 1114 V C 1.255 177.455 176.094 0.177 0.000 1.072 1114 V CA 0.525 62.949 62.300 0.206 0.000 1.148 1114 V CB -0.496 31.539 31.823 0.353 0.000 0.954 1114 V HN 0.595 nan 8.190 nan 0.000 0.490 1115 R N 2.588 123.174 120.500 0.143 0.000 2.799 1115 R HA 0.736 5.010 4.340 -0.109 0.000 0.270 1115 R C -1.488 174.921 176.300 0.183 0.000 1.010 1115 R CA -0.613 55.525 56.100 0.064 0.000 0.916 1115 R CB 2.453 32.760 30.300 0.011 0.000 1.228 1115 R HN 0.667 nan 8.270 nan 0.000 0.469 1116 F N -1.622 118.399 119.950 0.118 0.000 2.631 1116 F HA 0.624 5.084 4.527 -0.111 0.000 0.308 1116 F C -0.961 174.899 175.800 0.100 0.000 1.097 1116 F CA -1.354 56.718 58.000 0.121 0.000 0.952 1116 F CB 1.295 40.410 39.000 0.192 0.000 1.307 1116 F HN 0.186 nan 8.300 nan 0.000 0.450 1117 R N 1.240 122.014 120.500 0.457 0.000 2.428 1117 R HA 0.697 4.972 4.340 -0.109 0.000 0.294 1117 R C -1.451 175.074 176.300 0.375 0.000 1.000 1117 R CA -0.759 55.530 56.100 0.315 0.000 0.960 1117 R CB 1.673 32.078 30.300 0.175 0.000 1.076 1117 R HN 0.930 nan 8.270 nan 0.000 0.475 1118 C N 1.539 121.024 119.300 0.307 0.000 2.608 1118 C HA 0.787 5.181 4.460 -0.109 0.000 0.325 1118 C C -0.224 174.876 174.990 0.185 0.000 1.147 1118 C CA -0.242 58.929 59.018 0.256 0.000 1.359 1118 C CB 0.921 28.852 27.740 0.318 0.000 1.912 1118 C HN 0.968 nan 8.230 nan 0.000 0.466 1119 G N 5.338 114.248 108.800 0.184 0.000 2.566 1119 G HA2 0.780 4.675 3.960 -0.109 0.000 0.311 1119 G HA3 0.780 4.675 3.960 -0.109 0.000 0.311 1119 G C -1.431 173.575 174.900 0.178 0.000 1.322 1119 G CA -0.457 44.740 45.100 0.162 0.000 0.969 1119 G HN 0.863 nan 8.290 nan 0.000 0.490 1120 I N 0.901 121.558 120.570 0.144 0.000 2.582 1120 I HA 0.437 4.541 4.170 -0.109 0.000 0.292 1120 I C -0.938 175.285 176.117 0.177 0.000 1.066 1120 I CA -0.944 60.433 61.300 0.128 0.000 1.053 1120 I CB 2.773 40.801 38.000 0.047 0.000 1.241 1120 I HN 0.631 nan 8.210 nan 0.000 0.421 1121 H N 4.331 123.438 119.070 0.063 0.000 2.930 1121 H HA 0.426 4.939 4.556 -0.072 0.000 0.371 1121 H C -1.511 173.846 175.328 0.049 0.000 1.169 1121 H CA -0.541 55.541 56.048 0.057 0.000 1.157 1121 H CB 2.114 31.917 29.762 0.069 0.000 1.789 1121 H HN 0.592 nan 8.280 nan 0.000 0.547 1122 Q N 3.712 123.043 119.800 -0.780 0.000 2.331 1122 Q HA 0.647 4.922 4.340 -0.109 0.000 0.267 1122 Q C -1.133 174.420 176.000 -0.744 0.000 1.006 1122 Q CA -0.499 54.994 55.803 -0.517 0.000 0.818 1122 Q CB 1.438 30.049 28.738 -0.212 0.000 1.276 1122 Q HN 0.956 nan 8.270 nan 0.000 0.450 1123 G N 2.462 111.057 108.800 -0.340 0.000 2.488 1123 G HA2 0.339 4.233 3.960 -0.109 0.000 0.301 1123 G HA3 0.339 4.233 3.960 -0.109 0.000 0.301 1123 G C -1.296 173.612 174.900 0.013 0.000 1.339 1123 G CA -0.907 44.141 45.100 -0.086 0.000 0.803 1123 G HN 0.471 nan 8.290 nan 0.000 0.482 1124 M N 0.619 120.253 119.600 0.057 0.000 2.211 1124 M HA 0.671 5.086 4.480 -0.109 0.000 0.356 1124 M C 0.336 176.671 176.300 0.058 0.000 1.216 1124 M CA -0.390 54.941 55.300 0.051 0.000 1.134 1124 M CB 0.583 33.213 32.600 0.050 0.000 1.564 1124 M HN 1.067 nan 8.290 nan 0.000 0.463 1125 A N 2.787 125.635 122.820 0.047 0.000 2.606 1125 A HA 0.752 5.006 4.320 -0.109 0.000 0.293 1125 A C -1.202 176.406 177.584 0.040 0.000 1.082 1125 A CA -0.733 51.327 52.037 0.038 0.000 0.685 1125 A CB 1.367 20.385 19.000 0.030 0.000 1.284 1125 A HN 0.503 nan 8.150 nan 0.000 0.408 1126 V N 1.484 121.425 119.914 0.045 0.000 2.432 1126 V HA 0.535 4.590 4.120 -0.109 0.000 0.275 1126 V C 0.102 176.262 176.094 0.110 0.000 1.043 1126 V CA -0.288 62.069 62.300 0.096 0.000 0.925 1126 V CB 0.849 32.768 31.823 0.160 0.000 0.985 1126 V HN 1.159 nan 8.190 nan 0.000 0.466 1127 V N 2.277 122.232 119.914 0.067 0.000 2.604 1127 V HA 1.141 5.196 4.120 -0.109 0.000 0.305 1127 V C 0.140 176.136 176.094 -0.163 0.000 1.043 1127 V CA 0.280 62.538 62.300 -0.070 0.000 0.888 1127 V CB 1.129 32.921 31.823 -0.053 0.000 0.995 1127 V HN 1.267 nan 8.190 nan 0.000 0.429 1128 G N 2.678 111.155 108.800 -0.538 0.000 2.344 1128 G HA2 0.305 4.199 3.960 -0.109 0.000 0.282 1128 G HA3 0.305 4.199 3.960 -0.109 0.000 0.282 1128 G C -1.581 173.065 174.900 -0.422 0.000 1.281 1128 G CA -0.948 43.926 45.100 -0.377 0.000 0.877 1128 G HN 0.919 nan 8.290 nan 0.000 0.494 1129 L N 0.411 121.486 121.223 -0.245 0.000 2.331 1129 L HA 0.634 4.909 4.340 -0.109 0.000 0.278 1129 L C -0.780 175.822 176.870 -0.446 0.000 1.106 1129 L CA -0.174 54.564 54.840 -0.171 0.000 0.824 1129 L CB 0.541 42.546 42.059 -0.091 0.000 1.142 1129 L HN 0.351 nan 8.230 nan 0.000 0.443 1130 F N 1.449 121.347 119.950 -0.086 0.000 2.556 1130 F HA 0.806 5.277 4.527 -0.094 0.000 0.314 1130 F C 0.629 176.396 175.800 -0.055 0.000 1.106 1130 F CA -0.317 57.635 58.000 -0.080 0.000 0.911 1130 F CB 2.239 41.185 39.000 -0.089 0.000 1.190 1130 F HN 0.596 nan 8.300 nan 0.000 0.448 1131 G N 0.918 109.792 108.800 0.124 0.000 2.325 1131 G HA2 0.285 4.180 3.960 -0.109 0.000 0.285 1131 G HA3 0.285 4.180 3.960 -0.109 0.000 0.285 1131 G C -0.955 173.955 174.900 0.017 0.000 1.303 1131 G CA -0.527 44.611 45.100 0.064 0.000 0.970 1131 G HN 0.921 nan 8.290 nan 0.000 0.490 1132 S N -0.828 114.878 115.700 0.010 0.000 2.652 1132 S HA 0.513 4.917 4.470 -0.109 0.000 0.267 1132 S C 1.385 175.976 174.600 -0.015 0.000 1.201 1132 S CA 0.898 59.097 58.200 -0.003 0.000 0.996 1132 S CB 1.456 64.659 63.200 0.004 0.000 1.054 1132 S HN 1.226 nan 8.310 nan 0.000 0.561 1133 Q N 1.334 121.125 119.800 -0.015 0.000 1.967 1133 Q HA -0.183 4.091 4.340 -0.109 0.000 0.202 1133 Q C 2.162 178.156 176.000 -0.009 0.000 0.985 1133 Q CA 2.446 58.238 55.803 -0.018 0.000 0.839 1133 Q CB -0.755 27.978 28.738 -0.009 0.000 0.906 1133 Q HN 0.848 nan 8.270 nan 0.000 0.423 1134 E N 0.265 120.464 120.200 -0.001 0.000 2.021 1134 E HA -0.235 4.049 4.350 -0.109 0.000 0.200 1134 E C 0.435 177.039 176.600 0.006 0.000 1.015 1134 E CA 1.382 57.784 56.400 0.003 0.000 0.824 1134 E CB -0.570 29.134 29.700 0.006 0.000 0.762 1134 E HN 0.120 nan 8.360 nan 0.000 0.454 1135 R N 1.567 122.072 120.500 0.008 0.000 2.198 1135 R HA 0.262 4.536 4.340 -0.109 0.000 0.339 1135 R C -1.260 175.050 176.300 0.017 0.000 1.020 1135 R CA -0.025 56.083 56.100 0.014 0.000 0.864 1135 R CB 0.575 30.885 30.300 0.017 0.000 1.105 1135 R HN 0.274 nan 8.270 nan 0.000 0.463 1136 S N 2.763 118.475 115.700 0.021 0.000 2.649 1136 S HA 0.496 4.900 4.470 -0.109 0.000 0.274 1136 S C -1.452 173.178 174.600 0.051 0.000 1.176 1136 S CA -1.098 57.118 58.200 0.028 0.000 0.988 1136 S CB 1.481 64.679 63.200 -0.003 0.000 1.071 1136 S HN 0.479 nan 8.310 nan 0.000 0.478 1137 D N 1.896 122.342 120.400 0.077 0.000 2.481 1137 D HA 0.385 4.959 4.640 -0.109 0.000 0.244 1137 D C -0.905 175.487 176.300 0.154 0.000 1.057 1137 D CA -0.385 53.676 54.000 0.101 0.000 0.848 1137 D CB 1.579 42.419 40.800 0.067 0.000 1.388 1137 D HN 0.504 nan 8.370 nan 0.000 0.475 1138 F N 1.468 121.437 119.950 0.032 0.000 2.484 1138 F HA 0.303 4.767 4.527 -0.104 0.000 0.360 1138 F C 0.663 176.501 175.800 0.063 0.000 1.101 1138 F CA 0.936 58.968 58.000 0.052 0.000 1.251 1138 F CB 0.825 39.829 39.000 0.007 0.000 1.132 1138 F HN 0.168 nan 8.300 nan 0.000 0.570 1139 T N 3.331 117.653 114.554 -0.386 0.000 2.658 1139 T HA 0.687 4.972 4.350 -0.109 0.000 0.305 1139 T C -1.815 172.698 174.700 -0.312 0.000 1.551 1139 T CA -0.223 61.738 62.100 -0.231 0.000 0.985 1139 T CB 0.552 69.352 68.868 -0.114 0.000 1.731 1139 T HN 0.885 nan 8.240 nan 0.000 0.486 1140 A N 1.568 124.263 122.820 -0.208 0.000 2.355 1140 A HA 0.845 5.099 4.320 -0.109 0.000 0.324 1140 A C -1.163 176.287 177.584 -0.224 0.000 1.117 1140 A CA -0.608 51.330 52.037 -0.165 0.000 0.785 1140 A CB 0.811 19.762 19.000 -0.082 0.000 1.254 1140 A HN 0.629 nan 8.150 nan 0.000 0.453 1141 I N 1.020 121.455 120.570 -0.225 0.000 2.533 1141 I HA 0.775 4.880 4.170 -0.109 0.000 0.290 1141 I C 0.432 176.482 176.117 -0.111 0.000 1.056 1141 I CA 0.239 61.380 61.300 -0.267 0.000 1.057 1141 I CB 1.039 38.713 38.000 -0.545 0.000 1.240 1141 I HN 1.209 nan 8.210 nan 0.000 0.423 1142 G N 6.715 115.471 108.800 -0.075 0.000 2.369 1142 G HA2 0.128 4.022 3.960 -0.109 0.000 0.307 1142 G HA3 0.128 4.022 3.960 -0.109 0.000 0.307 1142 G C -2.862 172.037 174.900 -0.002 0.000 1.327 1142 G CA -0.637 44.448 45.100 -0.026 0.000 0.963 1142 G HN 0.307 nan 8.290 nan 0.000 0.590 1143 P HA -0.045 nan 4.420 nan 0.000 0.216 1143 P C 2.098 179.409 177.300 0.018 0.000 1.150 1143 P CA 2.053 65.155 63.100 0.003 0.000 0.843 1143 P CB 0.136 31.840 31.700 0.007 0.000 0.787 1144 S N -0.887 114.861 115.700 0.079 0.000 2.356 1144 S HA -0.116 4.288 4.470 -0.109 0.000 0.223 1144 S C 1.964 176.679 174.600 0.191 0.000 1.032 1144 S CA 1.286 59.600 58.200 0.191 0.000 1.005 1144 S CB -1.120 62.237 63.200 0.261 0.000 0.867 1144 S HN -0.052 nan 8.310 nan 0.000 0.449 1145 V N 2.664 122.665 119.914 0.145 0.000 2.287 1145 V HA -0.269 3.785 4.120 -0.109 0.000 0.248 1145 V C 2.187 178.378 176.094 0.162 0.000 1.053 1145 V CA 2.106 64.525 62.300 0.198 0.000 1.027 1145 V CB -0.978 30.927 31.823 0.137 0.000 0.646 1145 V HN 0.609 nan 8.190 nan 0.000 0.447 1146 N N -0.048 118.678 118.700 0.042 0.000 2.094 1146 N HA -0.201 4.473 4.740 -0.109 0.000 0.191 1146 N C 1.921 177.390 175.510 -0.068 0.000 1.023 1146 N CA 1.659 54.687 53.050 -0.037 0.000 0.857 1146 N CB -0.130 38.327 38.487 -0.050 0.000 1.013 1146 N HN 0.474 nan 8.380 nan 0.000 0.426 1147 I N 0.933 121.448 120.570 -0.092 0.000 2.226 1147 I HA -0.235 3.870 4.170 -0.109 0.000 0.245 1147 I C 2.580 178.643 176.117 -0.090 0.000 1.100 1147 I CA 0.996 62.182 61.300 -0.191 0.000 1.374 1147 I CB -0.462 37.234 38.000 -0.506 0.000 1.057 1147 I HN 0.237 nan 8.210 nan 0.000 0.413 1148 A N 0.914 123.776 122.820 0.070 0.000 1.883 1148 A HA -0.219 4.035 4.320 -0.109 0.000 0.217 1148 A C 2.564 180.264 177.584 0.193 0.000 1.186 1148 A CA 2.103 54.299 52.037 0.266 0.000 0.624 1148 A CB -0.921 18.363 19.000 0.473 0.000 0.822 1148 A HN 0.442 nan 8.150 nan 0.000 0.444 1149 A N -0.622 122.155 122.820 -0.072 0.000 1.877 1149 A HA -0.171 4.083 4.320 -0.109 0.000 0.216 1149 A C 2.211 179.633 177.584 -0.270 0.000 1.186 1149 A CA 1.602 53.288 52.037 -0.585 0.000 0.620 1149 A CB -0.473 18.072 19.000 -0.757 0.000 0.822 1149 A HN 0.394 nan 8.150 nan 0.000 0.443 1150 R N -0.371 120.030 120.500 -0.164 0.000 2.120 1150 R HA -0.012 4.262 4.340 -0.109 0.000 0.234 1150 R C 2.063 178.323 176.300 -0.067 0.000 1.123 1150 R CA 1.007 57.039 56.100 -0.112 0.000 0.975 1150 R CB -1.043 29.196 30.300 -0.101 0.000 0.866 1150 R HN 0.607 nan 8.270 nan 0.000 0.446 1151 L N 0.982 122.181 121.223 -0.039 0.000 2.046 1151 L HA -0.201 4.073 4.340 -0.109 0.000 0.208 1151 L C 2.867 179.752 176.870 0.025 0.000 1.077 1151 L CA 1.356 56.196 54.840 -0.001 0.000 0.747 1151 L CB -0.500 41.578 42.059 0.033 0.000 0.896 1151 L HN 0.227 nan 8.230 nan 0.000 0.432 1152 Q N 0.831 120.653 119.800 0.036 0.000 2.084 1152 Q HA -0.243 4.031 4.340 -0.109 0.000 0.202 1152 Q C 1.816 177.835 176.000 0.032 0.000 0.978 1152 Q CA 1.878 57.720 55.803 0.064 0.000 0.844 1152 Q CB -0.039 28.751 28.738 0.087 0.000 0.898 1152 Q HN 0.596 nan 8.270 nan 0.000 0.426 1153 E N -0.007 120.182 120.200 -0.018 0.000 2.150 1153 E HA -0.093 4.191 4.350 -0.109 0.000 0.193 1153 E C 1.799 178.397 176.600 -0.003 0.000 0.985 1153 E CA 0.826 57.215 56.400 -0.017 0.000 0.814 1153 E CB -0.049 29.622 29.700 -0.049 0.000 0.752 1153 E HN 0.453 nan 8.360 nan 0.000 0.466 1154 A N 1.057 123.874 122.820 -0.005 0.000 2.067 1154 A HA -0.022 4.233 4.320 -0.109 0.000 0.217 1154 A C 1.574 179.166 177.584 0.015 0.000 1.156 1154 A CA 0.551 52.588 52.037 -0.001 0.000 0.683 1154 A CB -0.035 18.958 19.000 -0.012 0.000 0.808 1154 A HN 0.142 nan 8.150 nan 0.000 0.455 1155 T N 0.021 114.593 114.554 0.030 0.000 2.882 1155 T HA 0.522 4.806 4.350 -0.109 0.000 0.287 1155 T C 0.466 175.190 174.700 0.041 0.000 1.014 1155 T CA -0.010 62.114 62.100 0.040 0.000 1.049 1155 T CB 0.610 69.513 68.868 0.060 0.000 1.001 1155 T HN 0.555 nan 8.240 nan 0.000 0.525 1156 A N 4.431 127.271 122.820 0.034 0.000 2.386 1156 A HA 0.528 4.783 4.320 -0.109 0.000 0.246 1156 A C -2.345 175.257 177.584 0.030 0.000 1.089 1156 A CA -1.246 50.807 52.037 0.027 0.000 0.790 1156 A CB -0.539 18.471 19.000 0.017 0.000 1.042 1156 A HN 0.646 nan 8.150 nan 0.000 0.497 1157 P HA 0.118 nan 4.420 nan 0.000 0.268 1157 P C -0.007 177.272 177.300 -0.035 0.000 1.205 1157 P CA 0.373 63.480 63.100 0.012 0.000 0.771 1157 P CB 0.124 31.830 31.700 0.010 0.000 0.858 1158 N N -1.336 117.301 118.700 -0.104 0.000 2.753 1158 N HA -0.158 4.516 4.740 -0.109 0.000 0.251 1158 N C -0.466 174.976 175.510 -0.113 0.000 1.097 1158 N CA 0.514 53.429 53.050 -0.224 0.000 0.786 1158 N CB -0.912 37.460 38.487 -0.191 0.000 1.137 1158 N HN 0.582 nan 8.380 nan 0.000 0.566 1159 S N -0.089 115.598 115.700 -0.021 0.000 2.664 1159 S HA 0.787 5.191 4.470 -0.109 0.000 0.304 1159 S C -0.294 174.353 174.600 0.078 0.000 1.099 1159 S CA -0.854 57.358 58.200 0.021 0.000 1.003 1159 S CB 2.385 65.600 63.200 0.026 0.000 1.092 1159 S HN 0.215 nan 8.310 nan 0.000 0.525 1160 I N 1.829 122.446 120.570 0.078 0.000 2.382 1160 I HA 0.353 4.457 4.170 -0.109 0.000 0.285 1160 I C -0.481 175.684 176.117 0.080 0.000 1.007 1160 I CA -0.336 61.026 61.300 0.104 0.000 1.142 1160 I CB 1.554 39.612 38.000 0.098 0.000 1.289 1160 I HN 0.594 nan 8.210 nan 0.000 0.453 1161 M N 8.562 128.214 119.600 0.087 0.000 2.268 1161 M HA 0.647 5.062 4.480 -0.109 0.000 0.344 1161 M C -1.062 175.284 176.300 0.076 0.000 1.106 1161 M CA -0.600 54.741 55.300 0.069 0.000 1.010 1161 M CB 1.545 34.180 32.600 0.058 0.000 1.649 1161 M HN 0.462 nan 8.290 nan 0.000 0.443 1162 V N 1.925 121.881 119.914 0.069 0.000 3.040 1162 V HA 0.822 4.877 4.120 -0.109 0.000 0.312 1162 V C -0.270 175.874 176.094 0.084 0.000 1.115 1162 V CA -0.674 61.676 62.300 0.084 0.000 0.998 1162 V CB 1.608 33.476 31.823 0.075 0.000 1.042 1162 V HN 0.945 nan 8.190 nan 0.000 0.433 1163 S N 2.181 117.959 115.700 0.130 0.000 2.614 1163 S HA 0.641 5.046 4.470 -0.109 0.000 0.265 1163 S C 1.383 176.048 174.600 0.108 0.000 1.303 1163 S CA 0.034 58.314 58.200 0.132 0.000 1.000 1163 S CB 1.270 64.663 63.200 0.323 0.000 0.935 1163 S HN 2.007 nan 8.310 nan 0.000 0.551 1164 A N 1.310 124.176 122.820 0.078 0.000 1.940 1164 A HA -0.086 4.169 4.320 -0.109 0.000 0.219 1164 A C 2.081 179.711 177.584 0.075 0.000 1.176 1164 A CA 1.881 53.959 52.037 0.068 0.000 0.631 1164 A CB -1.059 17.978 19.000 0.062 0.000 0.814 1164 A HN 0.790 nan 8.150 nan 0.000 0.446 1165 M N -0.616 119.046 119.600 0.102 0.000 2.202 1165 M HA -0.109 4.306 4.480 -0.109 0.000 0.262 1165 M C 1.892 178.275 176.300 0.139 0.000 1.063 1165 M CA 1.324 56.681 55.300 0.094 0.000 1.097 1165 M CB -0.945 31.706 32.600 0.086 0.000 1.382 1165 M HN 0.175 nan 8.290 nan 0.000 0.413 1166 V N -0.531 119.463 119.914 0.134 0.000 2.379 1166 V HA -0.043 4.011 4.120 -0.109 0.000 0.243 1166 V C 2.496 178.715 176.094 0.208 0.000 1.035 1166 V CA 1.416 63.819 62.300 0.172 0.000 1.035 1166 V CB -1.278 30.596 31.823 0.084 0.000 0.673 1166 V HN 0.493 nan 8.190 nan 0.000 0.457 1167 A N 0.886 123.778 122.820 0.119 0.000 2.084 1167 A HA -0.319 3.936 4.320 -0.109 0.000 0.221 1167 A C 2.176 179.792 177.584 0.054 0.000 1.161 1167 A CA 2.085 54.173 52.037 0.085 0.000 0.653 1167 A CB -0.630 18.406 19.000 0.060 0.000 0.802 1167 A HN 0.807 nan 8.150 nan 0.000 0.457 1168 Q N -1.955 117.843 119.800 -0.003 0.000 2.364 1168 Q HA -0.171 4.103 4.340 -0.109 0.000 0.209 1168 Q C 0.888 176.743 176.000 -0.242 0.000 0.977 1168 Q CA 1.687 57.394 55.803 -0.161 0.000 0.885 1168 Q CB -0.526 28.040 28.738 -0.286 0.000 0.941 1168 Q HN 0.766 nan 8.270 nan 0.000 0.464 1169 Y N 0.120 120.418 120.300 -0.003 0.000 2.458 1169 Y HA 0.326 4.808 4.550 -0.113 0.000 0.256 1169 Y C 0.134 176.030 175.900 -0.007 0.000 1.159 1169 Y CA -0.550 57.545 58.100 -0.007 0.000 1.261 1169 Y CB 1.078 39.528 38.460 -0.017 0.000 1.119 1169 Y HN -0.114 nan 8.280 nan 0.000 0.524 1170 V N 2.501 122.488 119.914 0.122 0.000 2.394 1170 V HA 0.312 4.367 4.120 -0.109 0.000 0.282 1170 V C -2.114 174.007 176.094 0.044 0.000 1.031 1170 V CA -2.542 59.803 62.300 0.076 0.000 0.881 1170 V CB 1.321 33.183 31.823 0.065 0.000 0.982 1170 V HN -0.039 nan 8.190 nan 0.000 0.451 1171 P HA 0.064 nan 4.420 nan 0.000 0.266 1171 P C 0.391 177.704 177.300 0.021 0.000 1.193 1171 P CA -0.004 63.110 63.100 0.024 0.000 0.770 1171 P CB 0.591 32.305 31.700 0.023 0.000 0.836 1172 D N 1.596 122.005 120.400 0.016 0.000 2.178 1172 D HA -0.154 4.420 4.640 -0.109 0.000 0.201 1172 D C 1.565 177.875 176.300 0.017 0.000 0.980 1172 D CA 1.045 55.055 54.000 0.016 0.000 0.842 1172 D CB -0.121 40.686 40.800 0.012 0.000 0.948 1172 D HN 0.587 nan 8.370 nan 0.000 0.472 1173 E N 0.987 121.196 120.200 0.015 0.000 2.401 1173 E HA -0.184 4.101 4.350 -0.109 0.000 0.199 1173 E C 0.867 177.477 176.600 0.016 0.000 1.023 1173 E CA 0.825 57.234 56.400 0.014 0.000 0.859 1173 E CB -0.322 29.386 29.700 0.012 0.000 0.780 1173 E HN 0.386 nan 8.360 nan 0.000 0.523 1174 E N 0.070 120.281 120.200 0.019 0.000 2.498 1174 E HA 0.167 4.451 4.350 -0.109 0.000 0.203 1174 E C -0.080 176.535 176.600 0.025 0.000 1.013 1174 E CA -0.300 56.112 56.400 0.021 0.000 0.927 1174 E CB 0.590 30.304 29.700 0.023 0.000 1.012 1174 E HN 0.117 nan 8.360 nan 0.000 0.482 1175 I N 2.168 122.753 120.570 0.025 0.000 2.281 1175 I HA 0.099 4.204 4.170 -0.109 0.000 0.293 1175 I C 1.220 177.353 176.117 0.025 0.000 1.085 1175 I CA 0.227 61.544 61.300 0.028 0.000 1.257 1175 I CB 0.301 38.319 38.000 0.029 0.000 1.430 1175 I HN 0.133 nan 8.210 nan 0.000 0.489 1176 I N 4.712 125.297 120.570 0.025 0.000 2.163 1176 I HA -0.150 3.954 4.170 -0.109 0.000 0.240 1176 I C 1.166 177.297 176.117 0.024 0.000 1.081 1176 I CA 1.297 62.611 61.300 0.022 0.000 1.353 1176 I CB 0.088 38.101 38.000 0.021 0.000 1.054 1176 I HN 0.489 nan 8.210 nan 0.000 0.407 1177 K N 0.194 120.611 120.400 0.029 0.000 2.527 1177 K HA 0.524 4.778 4.320 -0.109 0.000 0.260 1177 K C -1.199 175.425 176.600 0.040 0.000 0.937 1177 K CA -0.665 55.641 56.287 0.032 0.000 0.826 1177 K CB 2.045 34.563 32.500 0.030 0.000 1.359 1177 K HN -0.088 nan 8.250 nan 0.000 0.434 1178 R N 1.669 122.197 120.500 0.048 0.000 2.637 1178 R HA 0.422 4.697 4.340 -0.109 0.000 0.291 1178 R C -1.190 175.158 176.300 0.079 0.000 0.963 1178 R CA -0.832 55.307 56.100 0.065 0.000 0.901 1178 R CB 2.119 32.461 30.300 0.071 0.000 1.160 1178 R HN 0.593 nan 8.270 nan 0.000 0.457 1179 E N 2.005 122.264 120.200 0.099 0.000 2.381 1179 E HA 0.175 4.459 4.350 -0.109 0.000 0.286 1179 E C -1.656 175.039 176.600 0.157 0.000 0.960 1179 E CA -0.583 55.888 56.400 0.118 0.000 0.793 1179 E CB 1.354 31.096 29.700 0.070 0.000 1.225 1179 E HN 0.320 nan 8.360 nan 0.000 0.420 1180 F N 4.755 124.710 119.950 0.008 0.000 2.375 1180 F HA 0.362 4.834 4.527 -0.091 0.000 0.362 1180 F C -0.482 175.320 175.800 0.004 0.000 1.129 1180 F CA -0.090 57.914 58.000 0.007 0.000 1.154 1180 F CB 0.292 39.295 39.000 0.005 0.000 1.205 1180 F HN 0.274 nan 8.300 nan 0.000 0.513 1181 L N 3.921 125.095 121.223 -0.083 0.000 2.334 1181 L HA 0.477 4.752 4.340 -0.109 0.000 0.270 1181 L C -0.346 176.478 176.870 -0.076 0.000 1.018 1181 L CA -0.969 53.843 54.840 -0.046 0.000 0.811 1181 L CB 1.827 43.857 42.059 -0.049 0.000 1.271 1181 L HN 0.375 nan 8.230 nan 0.000 0.443 1182 E N 2.536 122.718 120.200 -0.031 0.000 2.092 1182 E HA 0.481 4.766 4.350 -0.109 0.000 0.271 1182 E C -1.294 175.282 176.600 -0.041 0.000 0.919 1182 E CA -0.347 56.034 56.400 -0.032 0.000 0.760 1182 E CB 1.562 31.261 29.700 -0.002 0.000 1.106 1182 E HN 0.326 nan 8.360 nan 0.000 0.408 1183 L N 3.015 124.203 121.223 -0.059 0.000 2.325 1183 L HA 0.416 4.691 4.340 -0.109 0.000 0.278 1183 L C 0.413 177.251 176.870 -0.053 0.000 1.023 1183 L CA -1.006 53.798 54.840 -0.060 0.000 0.811 1183 L CB 1.198 43.209 42.059 -0.081 0.000 1.249 1183 L HN 0.387 nan 8.230 nan 0.000 0.431 1184 K N 1.543 121.914 120.400 -0.048 0.000 2.494 1184 K HA 0.029 4.283 4.320 -0.109 0.000 0.273 1184 K C 1.113 177.683 176.600 -0.050 0.000 0.970 1184 K CA 0.978 57.239 56.287 -0.044 0.000 0.963 1184 K CB 0.339 32.813 32.500 -0.043 0.000 0.913 1184 K HN 0.830 nan 8.250 nan 0.000 0.502 1185 G N 2.511 111.286 108.800 -0.042 0.000 2.186 1185 G HA2 -0.259 3.635 3.960 -0.109 0.000 0.266 1185 G HA3 -0.259 3.635 3.960 -0.109 0.000 0.266 1185 G C 0.074 174.947 174.900 -0.044 0.000 0.982 1185 G CA 0.836 45.910 45.100 -0.043 0.000 0.670 1185 G HN 0.585 nan 8.290 nan 0.000 0.533 1186 I N 0.550 121.092 120.570 -0.046 0.000 2.476 1186 I HA 0.248 4.353 4.170 -0.109 0.000 0.281 1186 I C 0.223 176.318 176.117 -0.037 0.000 1.040 1186 I CA -0.939 60.331 61.300 -0.049 0.000 1.094 1186 I CB 1.521 39.478 38.000 -0.072 0.000 1.219 1186 I HN -0.149 nan 8.210 nan 0.000 0.450 1187 D N 3.160 123.545 120.400 -0.026 0.000 2.144 1187 D HA -0.110 4.464 4.640 -0.109 0.000 0.200 1187 D C 0.766 177.061 176.300 -0.009 0.000 0.978 1187 D CA 1.365 55.357 54.000 -0.013 0.000 0.833 1187 D CB 0.355 41.151 40.800 -0.006 0.000 0.961 1187 D HN 0.489 nan 8.370 nan 0.000 0.470 1188 E N 1.152 121.341 120.200 -0.017 0.000 2.338 1188 E HA 0.198 4.483 4.350 -0.109 0.000 0.272 1188 E C -2.439 174.133 176.600 -0.046 0.000 1.029 1188 E CA -1.773 54.619 56.400 -0.013 0.000 0.872 1188 E CB 1.209 30.901 29.700 -0.014 0.000 1.015 1188 E HN -0.118 nan 8.360 nan 0.000 0.417 1189 P HA 0.138 nan 4.420 nan 0.000 0.274 1189 P C -1.234 175.856 177.300 -0.350 0.000 1.231 1189 P CA -0.391 62.629 63.100 -0.133 0.000 0.790 1189 P CB 0.888 32.612 31.700 0.040 0.000 0.951 1190 V N 3.077 122.702 119.914 -0.481 0.000 2.604 1190 V HA 0.352 4.406 4.120 -0.109 0.000 0.305 1190 V C -0.018 175.649 176.094 -0.711 0.000 1.043 1190 V CA -0.706 61.299 62.300 -0.493 0.000 0.888 1190 V CB 1.916 33.578 31.823 -0.269 0.000 0.995 1190 V HN 0.520 nan 8.190 nan 0.000 0.429 1191 M N 4.937 124.160 119.600 -0.628 0.000 2.156 1191 M HA 0.338 4.752 4.480 -0.109 0.000 0.345 1191 M C 0.192 176.414 176.300 -0.129 0.000 1.398 1191 M CA 0.193 55.269 55.300 -0.373 0.000 1.148 1191 M CB 0.656 33.241 32.600 -0.026 0.000 1.663 1191 M HN 1.015 nan 8.290 nan 0.000 0.464 1192 T N 2.101 116.610 114.554 -0.075 0.000 2.945 1192 T HA 0.778 5.063 4.350 -0.109 0.000 0.286 1192 T C -0.582 174.134 174.700 0.026 0.000 1.025 1192 T CA -0.668 61.422 62.100 -0.017 0.000 1.039 1192 T CB 1.384 70.238 68.868 -0.024 0.000 1.068 1192 T HN 0.742 nan 8.240 nan 0.000 0.497 1193 C N 2.124 121.446 119.300 0.037 0.000 2.551 1193 C HA 0.601 4.995 4.460 -0.109 0.000 0.332 1193 C C -0.132 174.884 174.990 0.044 0.000 1.139 1193 C CA -0.959 58.085 59.018 0.044 0.000 1.328 1193 C CB 0.986 28.755 27.740 0.049 0.000 1.903 1193 C HN 0.875 nan 8.230 nan 0.000 0.459 1194 V N 5.055 124.993 119.914 0.040 0.000 2.406 1194 V HA 0.377 4.431 4.120 -0.109 0.000 0.272 1194 V C 0.399 176.516 176.094 0.038 0.000 1.043 1194 V CA 0.007 62.330 62.300 0.040 0.000 0.915 1194 V CB 0.732 32.575 31.823 0.034 0.000 0.988 1194 V HN 0.780 nan 8.190 nan 0.000 0.466 1195 I N 1.862 122.457 120.570 0.040 0.000 2.664 1195 I HA 0.558 4.662 4.170 -0.109 0.000 0.308 1195 I C 0.444 176.580 176.117 0.031 0.000 0.984 1195 I CA -0.673 60.649 61.300 0.036 0.000 1.213 1195 I CB 1.007 39.030 38.000 0.038 0.000 1.379 1195 I HN 0.435 nan 8.210 nan 0.000 0.501 1196 N N 5.229 123.944 118.700 0.026 0.000 2.454 1196 N HA 0.086 4.760 4.740 -0.109 0.000 0.260 1196 N C -1.642 173.881 175.510 0.022 0.000 1.218 1196 N CA -1.308 51.754 53.050 0.020 0.000 0.904 1196 N CB 0.935 39.433 38.487 0.017 0.000 1.065 1196 N HN 0.518 nan 8.380 nan 0.000 0.462 1197 P HA 0.020 nan 4.420 nan 0.000 0.242 1197 P C -0.800 176.510 177.300 0.018 0.000 1.197 1197 P CA 0.561 63.672 63.100 0.019 0.000 0.765 1197 P CB 0.285 31.987 31.700 0.003 0.000 0.936 1198 N N -0.053 118.656 118.700 0.015 0.000 2.310 1198 N HA 0.215 4.890 4.740 -0.109 0.000 0.292 1198 N C -0.295 175.223 175.510 0.014 0.000 1.049 1198 N CA -0.636 52.422 53.050 0.013 0.000 0.849 1198 N CB 1.980 40.472 38.487 0.009 0.000 1.532 1198 N HN -0.043 nan 8.380 nan 0.000 0.479 1199 M N 0.000 119.608 119.600 0.013 0.000 2.572 1199 M HA 0.000 4.414 4.480 -0.109 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