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 1wc4_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 TCVINPNMLN 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 0.000 174.211 174.600 -0.648 0.000 1.055 1002 S CA 0.000 57.945 58.200 -0.424 0.000 1.107 1002 S CB 0.000 62.926 63.200 -0.456 0.000 0.593 1003 H N 0.541 119.576 119.070 -0.058 0.000 3.650 1003 H HA 0.365 4.921 4.556 -0.000 0.000 0.260 1003 H C -0.020 175.294 175.328 -0.024 0.000 1.194 1003 H CA -0.219 55.808 56.048 -0.036 0.000 1.135 1003 H CB 0.388 30.125 29.762 -0.041 0.000 1.612 1003 H HN 0.445 nan 8.280 nan 0.000 0.703 1004 M N 2.417 122.053 119.600 0.061 0.000 2.251 1004 M HA 0.159 4.639 4.480 -0.000 0.000 0.346 1004 M C -0.098 176.217 176.300 0.026 0.000 1.499 1004 M CA 0.023 55.366 55.300 0.072 0.000 1.128 1004 M CB 0.349 33.039 32.600 0.151 0.000 1.809 1004 M HN 0.022 nan 8.290 nan 0.000 0.464 1005 R N 5.284 125.779 120.500 -0.009 0.000 2.539 1005 R HA 0.321 4.661 4.340 -0.000 0.000 0.275 1005 R C -2.366 173.866 176.300 -0.114 0.000 1.077 1005 R CA -1.482 54.574 56.100 -0.073 0.000 1.097 1005 R CB -0.171 30.102 30.300 -0.044 0.000 1.018 1005 R HN 0.465 nan 8.270 nan 0.000 0.483 1006 P HA -0.122 nan 4.420 nan 0.000 0.258 1006 P C -1.071 176.190 177.300 -0.066 0.000 1.172 1006 P CA 0.810 63.761 63.100 -0.249 0.000 0.762 1006 P CB 0.310 31.817 31.700 -0.321 0.000 0.764 1007 E N 4.497 124.686 120.200 -0.018 0.000 2.343 1007 E HA 0.509 4.859 4.350 -0.000 0.000 0.278 1007 E C -3.018 173.602 176.600 0.035 0.000 0.910 1007 E CA -2.647 53.763 56.400 0.015 0.000 0.757 1007 E CB 1.816 31.525 29.700 0.015 0.000 1.218 1007 E HN 0.115 nan 8.360 nan 0.000 0.435 1008 P HA 0.175 nan 4.420 nan 0.000 0.272 1008 P C -0.800 176.517 177.300 0.028 0.000 1.230 1008 P CA -0.279 62.842 63.100 0.036 0.000 0.788 1008 P CB 0.991 32.710 31.700 0.032 0.000 0.949 1009 R N 0.223 120.737 120.500 0.023 0.000 2.828 1009 R HA 0.427 4.767 4.340 -0.000 0.000 0.280 1009 R C -1.893 174.412 176.300 0.009 0.000 1.020 1009 R CA -0.795 55.316 56.100 0.019 0.000 0.855 1009 R CB 0.348 30.662 30.300 0.024 0.000 1.278 1009 R HN 0.324 nan 8.270 nan 0.000 0.495 1010 L N 5.184 126.410 121.223 0.006 0.000 2.262 1010 L HA 0.630 4.970 4.340 -0.000 0.000 0.288 1010 L C -0.761 176.101 176.870 -0.014 0.000 1.035 1010 L CA -0.119 54.716 54.840 -0.008 0.000 0.820 1010 L CB 0.759 42.817 42.059 -0.002 0.000 1.204 1010 L HN 0.584 nan 8.230 nan 0.000 0.424 1011 I N 0.233 120.785 120.570 -0.030 0.000 3.264 1011 I HA 0.678 4.847 4.170 -0.000 0.000 0.315 1011 I C -0.802 175.284 176.117 -0.051 0.000 1.154 1011 I CA -0.690 60.597 61.300 -0.021 0.000 0.962 1011 I CB 2.508 40.503 38.000 -0.008 0.000 1.265 1011 I HN 0.319 nan 8.210 nan 0.000 0.463 1012 T N 3.425 117.978 114.554 -0.002 0.000 2.815 1012 T HA 0.631 4.981 4.350 -0.000 0.000 0.289 1012 T C -0.448 174.286 174.700 0.057 0.000 1.000 1012 T CA -0.137 61.953 62.100 -0.018 0.000 0.958 1012 T CB 0.832 69.679 68.868 -0.036 0.000 0.944 1012 T HN 0.309 nan 8.240 nan 0.000 0.442 1013 I N 3.493 124.053 120.570 -0.017 0.000 2.385 1013 I HA 0.483 4.653 4.170 -0.000 0.000 0.294 1013 I C -0.233 175.840 176.117 -0.072 0.000 0.988 1013 I CA -0.604 60.653 61.300 -0.072 0.000 1.265 1013 I CB 1.220 39.132 38.000 -0.147 0.000 1.388 1013 I HN 0.449 nan 8.210 nan 0.000 0.480 1014 L N 6.475 127.626 121.223 -0.120 0.000 2.381 1014 L HA 0.608 4.948 4.340 -0.000 0.000 0.274 1014 L C -1.635 175.122 176.870 -0.188 0.000 0.988 1014 L CA -0.368 54.445 54.840 -0.044 0.000 0.824 1014 L CB 1.020 43.165 42.059 0.144 0.000 1.263 1014 L HN 0.421 nan 8.230 nan 0.000 0.410 1015 F N 2.956 122.945 119.950 0.066 0.000 2.482 1015 F HA 0.542 5.068 4.527 -0.000 0.000 0.331 1015 F C 0.052 175.839 175.800 -0.021 0.000 1.115 1015 F CA -0.558 57.463 58.000 0.035 0.000 0.955 1015 F CB 2.405 41.412 39.000 0.012 0.000 1.136 1015 F HN 0.474 nan 8.300 nan 0.000 0.452 1016 S N 1.909 117.717 115.700 0.179 0.000 2.619 1016 S HA 0.588 5.058 4.470 -0.000 0.000 0.280 1016 S C -1.767 172.824 174.600 -0.014 0.000 1.150 1016 S CA -0.721 57.437 58.200 -0.070 0.000 0.978 1016 S CB 2.026 65.229 63.200 0.005 0.000 1.041 1016 S HN 0.589 nan 8.310 nan 0.000 0.485 1017 D N 2.023 122.327 120.400 -0.160 0.000 2.671 1017 D HA 0.654 5.294 4.640 -0.000 0.000 0.232 1017 D C -0.148 176.114 176.300 -0.064 0.000 1.114 1017 D CA -0.789 53.178 54.000 -0.055 0.000 0.858 1017 D CB 1.708 42.470 40.800 -0.064 0.000 1.544 1017 D HN 0.787 nan 8.370 nan 0.000 0.471 1018 I N -1.016 119.531 120.570 -0.039 0.000 3.100 1018 I HA 0.825 4.995 4.170 -0.000 0.000 0.312 1018 I C -1.004 175.085 176.117 -0.047 0.000 1.063 1018 I CA -1.118 60.167 61.300 -0.026 0.000 1.031 1018 I CB 2.122 40.036 38.000 -0.144 0.000 1.243 1018 I HN 0.149 nan 8.210 nan 0.000 0.483 1019 V N 1.565 121.479 119.914 0.000 0.000 2.577 1019 V HA 0.706 4.826 4.120 -0.000 0.000 0.294 1019 V C 0.252 176.362 176.094 0.028 0.000 1.052 1019 V CA 0.111 62.418 62.300 0.012 0.000 0.891 1019 V CB 0.688 32.521 31.823 0.016 0.000 1.017 1019 V HN 1.281 nan 8.190 nan 0.000 0.436 1020 G N 2.470 111.285 108.800 0.026 0.000 2.363 1020 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.213 1020 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.213 1020 G C -0.067 174.819 174.900 -0.023 0.000 1.028 1020 G CA 0.138 45.238 45.100 0.001 0.000 0.822 1020 G HN 0.568 nan 8.290 nan 0.000 0.536 1021 F N 1.719 121.566 119.950 -0.172 0.000 2.044 1021 F HA 0.348 4.875 4.527 -0.000 0.000 0.287 1021 F C 1.424 177.124 175.800 -0.167 0.000 1.155 1021 F CA 1.808 59.682 58.000 -0.210 0.000 1.152 1021 F CB 0.100 38.983 39.000 -0.195 0.000 1.013 1021 F HN 0.008 nan 8.300 nan 0.000 0.478 1022 T N 1.789 116.228 114.554 -0.192 0.000 2.910 1022 T HA 0.424 4.774 4.350 -0.000 0.000 0.323 1022 T C 0.199 174.816 174.700 -0.137 0.000 1.091 1022 T CA -0.081 61.866 62.100 -0.254 0.000 0.960 1022 T CB 0.908 69.653 68.868 -0.206 0.000 1.024 1022 T HN 0.311 nan 8.240 nan 0.000 0.509 1023 R N 2.455 122.851 120.500 -0.172 0.000 3.352 1023 R HA 0.202 4.542 4.340 -0.000 0.000 0.036 1023 R C 1.555 177.761 176.300 -0.156 0.000 0.806 1023 R CA 0.389 56.416 56.100 -0.121 0.000 2.826 1023 R CB -0.827 29.425 30.300 -0.079 0.000 1.183 1023 R HN 0.466 nan 8.270 nan 0.000 0.505 1024 M N 0.586 120.064 119.600 -0.205 0.000 2.098 1024 M HA -0.029 4.451 4.480 -0.000 0.000 0.262 1024 M C 1.616 177.743 176.300 -0.289 0.000 1.072 1024 M CA 2.706 57.861 55.300 -0.241 0.000 1.133 1024 M CB -0.215 32.187 32.600 -0.331 0.000 1.344 1024 M HN 0.247 nan 8.290 nan 0.000 0.414 1025 S N 1.294 116.748 115.700 -0.409 0.000 2.442 1025 S HA -0.182 4.288 4.470 -0.000 0.000 0.236 1025 S C 1.718 176.149 174.600 -0.282 0.000 1.007 1025 S CA 1.324 59.271 58.200 -0.421 0.000 0.965 1025 S CB -1.274 61.513 63.200 -0.689 0.000 0.773 1025 S HN 0.788 nan 8.310 nan 0.000 0.504 1026 N N 2.977 121.537 118.700 -0.234 0.000 2.205 1026 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 1026 N C 1.667 177.100 175.510 -0.128 0.000 1.015 1026 N CA 1.589 54.545 53.050 -0.157 0.000 0.862 1026 N CB -0.845 37.569 38.487 -0.121 0.000 0.986 1026 N HN 0.579 nan 8.380 nan 0.000 0.429 1027 A N 0.175 122.914 122.820 -0.135 0.000 2.248 1027 A HA 0.195 4.515 4.320 -0.000 0.000 0.210 1027 A C 0.904 178.429 177.584 -0.098 0.000 1.174 1027 A CA 0.477 52.452 52.037 -0.104 0.000 0.750 1027 A CB -0.474 18.465 19.000 -0.101 0.000 0.780 1027 A HN 0.513 nan 8.150 nan 0.000 0.478 1028 L N -5.236 115.916 121.223 -0.118 0.000 2.341 1028 L HA 0.587 4.927 4.340 -0.000 0.000 0.254 1028 L C -0.395 176.418 176.870 -0.094 0.000 1.040 1028 L CA -0.999 53.781 54.840 -0.099 0.000 0.837 1028 L CB 0.717 42.707 42.059 -0.115 0.000 1.425 1028 L HN 0.089 nan 8.230 nan 0.000 0.414 1029 Q N 0.248 120.006 119.800 -0.070 0.000 2.317 1029 Q HA 0.221 4.561 4.340 -0.000 0.000 0.229 1029 Q C 1.148 177.108 176.000 -0.066 0.000 0.984 1029 Q CA 0.558 56.324 55.803 -0.061 0.000 0.911 1029 Q CB 1.729 30.442 28.738 -0.040 0.000 1.217 1029 Q HN 1.001 nan 8.270 nan 0.000 0.501 1030 S N 1.680 117.346 115.700 -0.057 0.000 2.429 1030 S HA -0.397 4.073 4.470 -0.000 0.000 0.263 1030 S C 1.614 176.189 174.600 -0.041 0.000 1.084 1030 S CA 2.613 60.783 58.200 -0.051 0.000 1.284 1030 S CB -0.532 62.651 63.200 -0.028 0.000 1.192 1030 S HN 0.779 nan 8.310 nan 0.000 0.436 1031 Q N 0.920 120.707 119.800 -0.022 0.000 2.344 1031 Q HA -0.082 4.258 4.340 -0.000 0.000 0.212 1031 Q C 1.935 177.926 176.000 -0.015 0.000 0.991 1031 Q CA 2.005 57.803 55.803 -0.009 0.000 0.897 1031 Q CB -1.157 27.579 28.738 -0.003 0.000 0.915 1031 Q HN 0.723 nan 8.270 nan 0.000 0.438 1032 G N -1.317 107.458 108.800 -0.040 0.000 2.394 1032 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.215 1032 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.215 1032 G C 1.334 176.185 174.900 -0.083 0.000 1.165 1032 G CA 0.837 45.903 45.100 -0.056 0.000 0.784 1032 G HN 0.316 nan 8.290 nan 0.000 0.535 1033 V N 1.642 121.483 119.914 -0.122 0.000 2.307 1033 V HA -0.071 4.049 4.120 -0.000 0.000 0.245 1033 V C 3.302 179.394 176.094 -0.002 0.000 1.045 1033 V CA 1.814 64.003 62.300 -0.185 0.000 1.024 1033 V CB -1.149 30.508 31.823 -0.277 0.000 0.651 1033 V HN 0.420 nan 8.190 nan 0.000 0.449 1034 A N 0.060 122.897 122.820 0.030 0.000 1.940 1034 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 1034 A C 2.183 179.818 177.584 0.085 0.000 1.176 1034 A CA 2.031 54.115 52.037 0.078 0.000 0.631 1034 A CB -0.489 18.541 19.000 0.051 0.000 0.814 1034 A HN 0.669 nan 8.150 nan 0.000 0.446 1035 E N -1.170 119.066 120.200 0.059 0.000 2.285 1035 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 1035 E C 1.760 178.432 176.600 0.120 0.000 0.997 1035 E CA 0.710 57.155 56.400 0.076 0.000 0.845 1035 E CB -0.094 29.638 29.700 0.054 0.000 0.782 1035 E HN 0.502 nan 8.360 nan 0.000 0.491 1036 L N 0.948 122.237 121.223 0.109 0.000 2.130 1036 L HA 0.003 4.343 4.340 -0.000 0.000 0.200 1036 L C 2.037 179.084 176.870 0.294 0.000 1.075 1036 L CA 1.133 56.064 54.840 0.152 0.000 0.768 1036 L CB -0.524 41.498 42.059 -0.060 0.000 0.933 1036 L HN 0.117 nan 8.230 nan 0.000 0.451 1037 L N -0.224 121.212 121.223 0.354 0.000 2.043 1037 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 1037 L C 2.161 179.160 176.870 0.216 0.000 1.075 1037 L CA 1.718 56.759 54.840 0.334 0.000 0.752 1037 L CB -0.406 41.844 42.059 0.318 0.000 0.891 1037 L HN 0.436 nan 8.230 nan 0.000 0.432 1038 N N -0.003 118.795 118.700 0.164 0.000 2.106 1038 N HA -0.247 4.493 4.740 -0.000 0.000 0.188 1038 N C 1.620 177.206 175.510 0.127 0.000 1.029 1038 N CA 1.426 54.535 53.050 0.099 0.000 0.848 1038 N CB -0.360 38.177 38.487 0.082 0.000 1.007 1038 N HN 0.392 nan 8.380 nan 0.000 0.423 1039 E N -0.218 120.101 120.200 0.198 0.000 2.086 1039 E HA -0.283 4.067 4.350 -0.000 0.000 0.200 1039 E C 1.846 178.583 176.600 0.228 0.000 1.012 1039 E CA 1.235 57.764 56.400 0.215 0.000 0.812 1039 E CB -0.188 29.712 29.700 0.333 0.000 0.743 1039 E HN 0.437 nan 8.360 nan 0.000 0.453 1040 Y N 1.154 121.591 120.300 0.228 0.000 2.060 1040 Y HA -0.247 4.303 4.550 -0.000 0.000 0.276 1040 Y C 2.096 178.026 175.900 0.050 0.000 1.127 1040 Y CA 2.087 60.305 58.100 0.196 0.000 1.104 1040 Y CB -0.723 37.870 38.460 0.222 0.000 0.983 1040 Y HN 0.008 nan 8.280 nan 0.000 0.483 1041 L N 0.237 121.349 121.223 -0.184 0.000 2.021 1041 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 1041 L C 2.767 179.493 176.870 -0.240 0.000 1.074 1041 L CA 1.603 56.207 54.840 -0.393 0.000 0.760 1041 L CB -1.662 40.155 42.059 -0.403 0.000 0.889 1041 L HN 0.530 nan 8.230 nan 0.000 0.433 1042 G N -0.566 108.172 108.800 -0.104 0.000 2.547 1042 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.221 1042 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.221 1042 G C 1.526 176.386 174.900 -0.067 0.000 1.140 1042 G CA 0.900 45.970 45.100 -0.049 0.000 0.760 1042 G HN 0.347 nan 8.290 nan 0.000 0.583 1043 E N -0.180 119.955 120.200 -0.108 0.000 2.033 1043 E HA -0.009 4.341 4.350 -0.000 0.000 0.189 1043 E C 2.819 179.340 176.600 -0.132 0.000 0.979 1043 E CA 0.483 56.817 56.400 -0.109 0.000 0.802 1043 E CB -0.366 29.262 29.700 -0.120 0.000 0.763 1043 E HN 0.243 nan 8.360 nan 0.000 0.449 1044 M N 0.876 120.315 119.600 -0.267 0.000 2.089 1044 M HA -0.171 4.309 4.480 -0.000 0.000 0.257 1044 M C 2.477 178.756 176.300 -0.034 0.000 1.071 1044 M CA 2.162 57.339 55.300 -0.206 0.000 1.096 1044 M CB -1.923 30.439 32.600 -0.397 0.000 1.330 1044 M HN 0.188 nan 8.290 nan 0.000 0.403 1045 T N -2.175 112.375 114.554 -0.005 0.000 2.867 1045 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 1045 T C 1.950 176.714 174.700 0.107 0.000 1.057 1045 T CA 0.888 63.048 62.100 0.101 0.000 1.136 1045 T CB -0.371 68.588 68.868 0.152 0.000 0.874 1045 T HN 0.384 nan 8.240 nan 0.000 0.466 1046 R N 1.187 121.726 120.500 0.065 0.000 2.120 1046 R HA 0.143 4.483 4.340 -0.000 0.000 0.234 1046 R C 2.780 179.160 176.300 0.133 0.000 1.123 1046 R CA 1.190 57.353 56.100 0.105 0.000 0.975 1046 R CB -0.541 29.787 30.300 0.047 0.000 0.866 1046 R HN 0.551 nan 8.270 nan 0.000 0.446 1047 A N 0.256 123.124 122.820 0.080 0.000 2.119 1047 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 1047 A C 2.101 179.750 177.584 0.108 0.000 1.152 1047 A CA 0.740 52.821 52.037 0.073 0.000 0.708 1047 A CB 0.102 19.125 19.000 0.040 0.000 0.805 1047 A HN 0.083 nan 8.150 nan 0.000 0.460 1048 V N -1.660 118.334 119.914 0.133 0.000 2.436 1048 V HA -0.073 4.047 4.120 -0.000 0.000 0.240 1048 V C 2.116 178.271 176.094 0.101 0.000 1.040 1048 V CA 1.456 63.835 62.300 0.132 0.000 1.052 1048 V CB -0.880 31.008 31.823 0.108 0.000 0.707 1048 V HN 0.633 nan 8.190 nan 0.000 0.469 1049 F N 1.692 121.645 119.950 0.005 0.000 2.095 1049 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 1049 F C 2.337 178.137 175.800 0.002 0.000 1.104 1049 F CA 2.218 60.212 58.000 -0.010 0.000 1.232 1049 F CB -0.242 38.753 39.000 -0.008 0.000 0.987 1049 F HN 0.201 nan 8.300 nan 0.000 0.475 1050 E N -0.147 120.011 120.200 -0.070 0.000 2.110 1050 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 1050 E C 1.267 177.767 176.600 -0.168 0.000 0.988 1050 E CA 1.140 57.444 56.400 -0.159 0.000 0.804 1050 E CB -0.272 29.444 29.700 0.026 0.000 0.745 1050 E HN 0.480 nan 8.360 nan 0.000 0.458 1051 N N 0.622 119.280 118.700 -0.069 0.000 2.370 1051 N HA -0.014 4.726 4.740 -0.000 0.000 0.198 1051 N C -0.316 175.185 175.510 -0.016 0.000 1.156 1051 N CA 0.253 53.296 53.050 -0.011 0.000 0.839 1051 N CB 0.631 39.167 38.487 0.082 0.000 0.989 1051 N HN 0.179 nan 8.380 nan 0.000 0.468 1052 Q N -1.344 118.360 119.800 -0.161 0.000 2.460 1052 Q HA -0.134 4.206 4.340 -0.000 0.000 0.248 1052 Q C 0.561 176.472 176.000 -0.148 0.000 0.847 1052 Q CA 0.647 56.337 55.803 -0.189 0.000 1.214 1052 Q CB -1.704 26.952 28.738 -0.137 0.000 1.523 1052 Q HN 0.438 nan 8.270 nan 0.000 0.602 1053 G N -0.230 108.469 108.800 -0.168 0.000 2.621 1053 G HA2 0.468 4.428 3.960 -0.000 0.000 0.271 1053 G HA3 0.468 4.428 3.960 -0.000 0.000 0.271 1053 G C -0.162 174.528 174.900 -0.351 0.000 1.236 1053 G CA 0.091 44.861 45.100 -0.551 0.000 0.958 1053 G HN 0.040 nan 8.290 nan 0.000 0.512 1054 T N -0.578 113.725 114.554 -0.418 0.000 2.856 1054 T HA 0.428 4.778 4.350 -0.000 0.000 0.283 1054 T C -0.374 174.230 174.700 -0.161 0.000 1.008 1054 T CA -0.317 61.665 62.100 -0.196 0.000 0.997 1054 T CB 1.922 70.716 68.868 -0.124 0.000 0.992 1054 T HN 0.246 nan 8.240 nan 0.000 0.454 1055 V N 3.718 123.576 119.914 -0.092 0.000 2.288 1055 V HA 0.131 4.251 4.120 -0.000 0.000 0.266 1055 V C 1.340 177.361 176.094 -0.121 0.000 1.048 1055 V CA -0.381 61.860 62.300 -0.099 0.000 0.842 1055 V CB 0.870 32.633 31.823 -0.101 0.000 1.064 1055 V HN 0.963 nan 8.190 nan 0.000 0.472 1056 D N 4.820 125.170 120.400 -0.083 0.000 2.095 1056 D HA -0.107 4.533 4.640 -0.000 0.000 0.192 1056 D C 0.796 177.032 176.300 -0.108 0.000 0.990 1056 D CA 1.738 55.714 54.000 -0.040 0.000 0.836 1056 D CB 0.559 41.328 40.800 -0.053 0.000 0.979 1056 D HN 0.713 nan 8.370 nan 0.000 0.447 1057 K N -2.259 118.064 120.400 -0.128 0.000 2.507 1057 K HA 0.440 4.760 4.320 -0.000 0.000 0.284 1057 K C -1.340 175.214 176.600 -0.078 0.000 1.038 1057 K CA -0.866 55.312 56.287 -0.180 0.000 0.903 1057 K CB 0.685 33.172 32.500 -0.022 0.000 1.531 1057 K HN -0.029 nan 8.250 nan 0.000 0.430 1058 F N 0.760 120.751 119.950 0.069 0.000 2.493 1058 F HA 0.444 4.971 4.527 -0.000 0.000 0.329 1058 F C -0.592 175.246 175.800 0.064 0.000 1.126 1058 F CA -1.345 56.697 58.000 0.071 0.000 0.937 1058 F CB 2.529 41.562 39.000 0.055 0.000 1.146 1058 F HN 0.056 nan 8.300 nan 0.000 0.442 1059 V N 3.967 124.038 119.914 0.261 0.000 2.235 1059 V HA 0.472 4.592 4.120 -0.000 0.000 0.266 1059 V C 0.568 176.715 176.094 0.089 0.000 1.055 1059 V CA 0.194 62.581 62.300 0.145 0.000 0.844 1059 V CB 0.093 31.982 31.823 0.111 0.000 1.097 1059 V HN 1.153 nan 8.190 nan 0.000 0.453 1060 G N 4.312 113.156 108.800 0.074 0.000 2.557 1060 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.292 1060 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.292 1060 G C 0.598 175.434 174.900 -0.108 0.000 1.162 1060 G CA 0.494 45.587 45.100 -0.012 0.000 0.964 1060 G HN 0.755 nan 8.290 nan 0.000 0.541 1061 D N 1.903 122.192 120.400 -0.186 0.000 2.340 1061 D HA 0.538 5.178 4.640 -0.000 0.000 0.217 1061 D C 0.966 177.247 176.300 -0.032 0.000 1.081 1061 D CA 0.981 54.811 54.000 -0.282 0.000 0.842 1061 D CB -0.072 40.403 40.800 -0.542 0.000 0.934 1061 D HN 1.076 nan 8.370 nan 0.000 0.511 1062 A N 0.437 123.284 122.820 0.045 0.000 2.306 1062 A HA 0.576 4.896 4.320 -0.000 0.000 0.314 1062 A C -0.677 177.061 177.584 0.257 0.000 1.164 1062 A CA -0.597 51.524 52.037 0.139 0.000 0.822 1062 A CB 0.688 19.750 19.000 0.103 0.000 1.130 1062 A HN 0.110 nan 8.150 nan 0.000 0.496 1063 I N 1.833 122.581 120.570 0.298 0.000 2.406 1063 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 1063 I C -0.032 176.258 176.117 0.288 0.000 0.999 1063 I CA -0.073 61.440 61.300 0.355 0.000 1.124 1063 I CB 1.773 39.956 38.000 0.307 0.000 1.289 1063 I HN 0.762 nan 8.210 nan 0.000 0.441 1064 M N 5.991 125.718 119.600 0.212 0.000 2.227 1064 M HA 0.866 5.346 4.480 -0.000 0.000 0.335 1064 M C -1.191 175.064 176.300 -0.075 0.000 1.053 1064 M CA -0.303 54.980 55.300 -0.029 0.000 0.973 1064 M CB 1.289 33.895 32.600 0.009 0.000 1.623 1064 M HN 0.733 nan 8.290 nan 0.000 0.434 1065 A N 5.637 128.371 122.820 -0.142 0.000 2.475 1065 A HA 0.837 5.157 4.320 -0.000 0.000 0.301 1065 A C -1.715 175.769 177.584 -0.167 0.000 1.059 1065 A CA -0.780 51.185 52.037 -0.119 0.000 0.710 1065 A CB 1.492 20.476 19.000 -0.027 0.000 1.288 1065 A HN 0.892 nan 8.150 nan 0.000 0.408 1066 L N 0.683 121.752 121.223 -0.256 0.000 2.322 1066 L HA 0.640 4.980 4.340 -0.000 0.000 0.269 1066 L C -1.454 175.119 176.870 -0.495 0.000 1.012 1066 L CA -0.729 53.987 54.840 -0.205 0.000 0.815 1066 L CB 1.805 43.811 42.059 -0.089 0.000 1.295 1066 L HN 0.750 nan 8.230 nan 0.000 0.438 1067 Y N -0.223 120.049 120.300 -0.045 0.000 2.315 1067 Y HA 0.513 5.063 4.550 -0.000 0.000 0.324 1067 Y C 0.620 176.494 175.900 -0.044 0.000 1.062 1067 Y CA -0.447 57.624 58.100 -0.048 0.000 1.159 1067 Y CB 1.983 40.400 38.460 -0.072 0.000 1.145 1067 Y HN 0.729 nan 8.280 nan 0.000 0.442 1068 G N 1.479 110.309 108.800 0.050 0.000 2.148 1068 G HA2 0.283 4.243 3.960 -0.000 0.000 0.157 1068 G HA3 0.283 4.243 3.960 -0.000 0.000 0.157 1068 G C -0.411 174.515 174.900 0.043 0.000 1.012 1068 G CA -0.211 44.911 45.100 0.037 0.000 0.677 1068 G HN 1.346 nan 8.290 nan 0.000 0.506 1069 A N -0.545 122.309 122.820 0.057 0.000 2.573 1069 A HA 0.821 5.141 4.320 -0.000 0.000 0.299 1069 A C -1.638 176.054 177.584 0.182 0.000 1.060 1069 A CA 0.034 52.160 52.037 0.148 0.000 0.736 1069 A CB 0.997 20.113 19.000 0.193 0.000 1.280 1069 A HN 0.167 nan 8.150 nan 0.000 0.401 1070 P HA -0.075 nan 4.420 nan 0.000 0.221 1070 P C 0.303 177.608 177.300 0.008 0.000 1.150 1070 P CA 0.950 64.069 63.100 0.032 0.000 0.800 1070 P CB 0.286 31.801 31.700 -0.308 0.000 0.787 1071 E N 0.894 121.080 120.200 -0.025 0.000 2.316 1071 E HA 0.076 4.426 4.350 -0.000 0.000 0.275 1071 E C -0.018 176.580 176.600 -0.003 0.000 1.029 1071 E CA -0.338 56.048 56.400 -0.023 0.000 0.871 1071 E CB 0.444 30.119 29.700 -0.042 0.000 1.022 1071 E HN 0.021 nan 8.360 nan 0.000 0.418 1072 E N 2.908 123.108 120.200 -0.000 0.000 2.413 1072 E HA 0.120 4.470 4.350 -0.000 0.000 0.263 1072 E C -0.801 175.798 176.600 -0.001 0.000 1.015 1072 E CA 0.575 56.978 56.400 0.005 0.000 0.916 1072 E CB 0.506 30.208 29.700 0.003 0.000 0.947 1072 E HN 0.382 nan 8.360 nan 0.000 0.440 1073 M N 2.808 122.409 119.600 0.002 0.000 2.365 1073 M HA 0.230 4.710 4.480 -0.000 0.000 0.288 1073 M C -1.106 175.187 176.300 -0.012 0.000 1.152 1073 M CA -0.575 54.723 55.300 -0.003 0.000 0.948 1073 M CB 1.644 34.250 32.600 0.009 0.000 1.729 1073 M HN 0.580 nan 8.290 nan 0.000 0.487 1074 S N 4.056 119.745 115.700 -0.019 0.000 2.537 1074 S HA 0.243 4.713 4.470 -0.000 0.000 0.286 1074 S C -2.215 172.344 174.600 -0.069 0.000 1.299 1074 S CA -0.645 57.541 58.200 -0.024 0.000 1.067 1074 S CB 0.408 63.601 63.200 -0.013 0.000 0.864 1074 S HN 0.619 nan 8.310 nan 0.000 0.494 1075 P HA -0.199 nan 4.420 nan 0.000 0.218 1075 P C 1.559 178.585 177.300 -0.456 0.000 1.147 1075 P CA 1.819 64.830 63.100 -0.150 0.000 0.827 1075 P CB -0.115 31.585 31.700 0.001 0.000 0.778 1076 S N -1.695 113.796 115.700 -0.348 0.000 2.388 1076 S HA -0.052 4.418 4.470 -0.000 0.000 0.223 1076 S C 1.850 176.251 174.600 -0.333 0.000 1.034 1076 S CA 0.613 58.498 58.200 -0.524 0.000 0.963 1076 S CB -0.887 62.328 63.200 0.024 0.000 0.827 1076 S HN 0.047 nan 8.310 nan 0.000 0.481 1077 E N 1.771 121.867 120.200 -0.174 0.000 2.153 1077 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 1077 E C 2.252 178.767 176.600 -0.140 0.000 0.988 1077 E CA 0.923 57.253 56.400 -0.116 0.000 0.811 1077 E CB -0.351 29.315 29.700 -0.057 0.000 0.746 1077 E HN 0.699 nan 8.360 nan 0.000 0.466 1078 Q N 0.105 119.802 119.800 -0.171 0.000 2.050 1078 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 1078 Q C 2.312 178.127 176.000 -0.309 0.000 0.980 1078 Q CA 1.437 57.150 55.803 -0.151 0.000 0.840 1078 Q CB -0.010 28.650 28.738 -0.131 0.000 0.898 1078 Q HN 0.122 nan 8.270 nan 0.000 0.424 1079 V N 0.647 120.331 119.914 -0.383 0.000 2.667 1079 V HA -0.198 3.922 4.120 -0.000 0.000 0.252 1079 V C 2.231 178.165 176.094 -0.267 0.000 1.065 1079 V CA 1.519 63.607 62.300 -0.353 0.000 1.083 1079 V CB -0.501 31.072 31.823 -0.416 0.000 0.692 1079 V HN 0.288 nan 8.190 nan 0.000 0.468 1080 R N 0.177 120.541 120.500 -0.227 0.000 2.073 1080 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 1080 R C 2.509 178.719 176.300 -0.150 0.000 1.120 1080 R CA 1.221 57.236 56.100 -0.142 0.000 0.967 1080 R CB -0.067 30.176 30.300 -0.094 0.000 0.862 1080 R HN 0.374 nan 8.270 nan 0.000 0.436 1081 R N -0.226 120.171 120.500 -0.172 0.000 2.115 1081 R HA 0.019 4.359 4.340 -0.000 0.000 0.226 1081 R C 2.209 178.323 176.300 -0.310 0.000 1.100 1081 R CA 1.080 57.104 56.100 -0.127 0.000 0.980 1081 R CB -0.095 30.225 30.300 0.033 0.000 0.875 1081 R HN 0.229 nan 8.270 nan 0.000 0.445 1082 A N 1.493 123.878 122.820 -0.726 0.000 1.840 1082 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 1082 A C 2.010 179.399 177.584 -0.325 0.000 1.198 1082 A CA 0.935 52.413 52.037 -0.930 0.000 0.608 1082 A CB -0.379 18.013 19.000 -1.013 0.000 0.839 1082 A HN 0.055 nan 8.150 nan 0.000 0.443 1083 I N 0.360 120.793 120.570 -0.228 0.000 2.145 1083 I HA -0.345 3.825 4.170 -0.000 0.000 0.244 1083 I C 2.968 179.051 176.117 -0.056 0.000 1.075 1083 I CA 1.747 62.988 61.300 -0.098 0.000 1.332 1083 I CB -1.650 36.307 38.000 -0.072 0.000 1.033 1083 I HN 0.396 nan 8.210 nan 0.000 0.410 1084 A N 0.377 123.156 122.820 -0.068 0.000 1.873 1084 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 1084 A C 2.437 180.016 177.584 -0.009 0.000 1.193 1084 A CA 2.833 54.850 52.037 -0.034 0.000 0.629 1084 A CB -1.273 17.706 19.000 -0.034 0.000 0.826 1084 A HN 0.434 nan 8.150 nan 0.000 0.447 1085 T N 0.344 114.901 114.554 0.005 0.000 2.624 1085 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 1085 T C 2.190 176.934 174.700 0.073 0.000 1.041 1085 T CA 2.147 64.285 62.100 0.064 0.000 1.159 1085 T CB -0.605 68.353 68.868 0.151 0.000 0.863 1085 T HN 0.667 nan 8.240 nan 0.000 0.434 1086 A N 1.418 124.289 122.820 0.084 0.000 1.908 1086 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 1086 A C 2.378 180.003 177.584 0.068 0.000 1.181 1086 A CA 1.619 53.752 52.037 0.159 0.000 0.627 1086 A CB -0.523 18.581 19.000 0.173 0.000 0.818 1086 A HN 0.428 nan 8.150 nan 0.000 0.445 1087 R N -1.067 119.448 120.500 0.024 0.000 2.092 1087 R HA -0.147 4.193 4.340 -0.000 0.000 0.231 1087 R C 2.542 178.811 176.300 -0.050 0.000 1.119 1087 R CA 1.556 57.648 56.100 -0.013 0.000 0.970 1087 R CB -0.262 30.032 30.300 -0.009 0.000 0.864 1087 R HN 0.784 nan 8.270 nan 0.000 0.440 1088 Q N 0.401 120.179 119.800 -0.035 0.000 2.079 1088 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 1088 Q C 2.076 178.020 176.000 -0.092 0.000 0.974 1088 Q CA 1.259 57.033 55.803 -0.047 0.000 0.840 1088 Q CB 0.120 28.848 28.738 -0.016 0.000 0.898 1088 Q HN 0.317 nan 8.270 nan 0.000 0.430 1089 M N 0.146 119.685 119.600 -0.102 0.000 2.067 1089 M HA -0.200 4.280 4.480 -0.000 0.000 0.260 1089 M C 2.255 178.288 176.300 -0.444 0.000 1.069 1089 M CA 1.282 56.460 55.300 -0.203 0.000 1.117 1089 M CB -0.281 32.264 32.600 -0.091 0.000 1.334 1089 M HN 0.320 nan 8.290 nan 0.000 0.407 1090 L N 0.020 120.909 121.223 -0.556 0.000 2.261 1090 L HA -0.194 4.146 4.340 -0.000 0.000 0.216 1090 L C 2.006 178.705 176.870 -0.286 0.000 1.114 1090 L CA 0.705 55.196 54.840 -0.581 0.000 0.777 1090 L CB -0.005 41.850 42.059 -0.339 0.000 0.910 1090 L HN 0.107 nan 8.230 nan 0.000 0.440 1091 V N -1.061 118.734 119.914 -0.198 0.000 2.446 1091 V HA -0.084 4.036 4.120 -0.000 0.000 0.244 1091 V C 2.555 178.570 176.094 -0.130 0.000 1.039 1091 V CA 1.299 63.522 62.300 -0.129 0.000 1.045 1091 V CB -0.360 31.409 31.823 -0.090 0.000 0.681 1091 V HN 0.491 nan 8.190 nan 0.000 0.459 1092 A N -0.005 122.728 122.820 -0.144 0.000 1.969 1092 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 1092 A C 2.123 179.615 177.584 -0.154 0.000 1.169 1092 A CA 1.777 53.732 52.037 -0.137 0.000 0.635 1092 A CB -0.495 18.430 19.000 -0.125 0.000 0.810 1092 A HN 0.423 nan 8.150 nan 0.000 0.445 1093 L N 0.444 121.578 121.223 -0.147 0.000 1.970 1093 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 1093 L C 2.238 179.053 176.870 -0.093 0.000 1.071 1093 L CA 2.614 57.407 54.840 -0.078 0.000 0.751 1093 L CB -0.812 41.200 42.059 -0.080 0.000 0.889 1093 L HN 0.549 nan 8.230 nan 0.000 0.432 1094 E N -0.658 119.489 120.200 -0.089 0.000 2.118 1094 E HA -0.294 4.056 4.350 -0.000 0.000 0.195 1094 E C 2.168 178.706 176.600 -0.103 0.000 0.992 1094 E CA 1.403 57.765 56.400 -0.064 0.000 0.804 1094 E CB -0.248 29.419 29.700 -0.055 0.000 0.741 1094 E HN 0.470 nan 8.360 nan 0.000 0.458 1095 K N 0.921 121.240 120.400 -0.134 0.000 2.097 1095 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 1095 K C 2.092 178.535 176.600 -0.262 0.000 1.050 1095 K CA 0.783 56.975 56.287 -0.158 0.000 0.938 1095 K CB 0.054 32.469 32.500 -0.142 0.000 0.718 1095 K HN 0.089 nan 8.250 nan 0.000 0.442 1096 L N 0.868 121.862 121.223 -0.383 0.000 2.023 1096 L HA -0.177 4.163 4.340 -0.000 0.000 0.205 1096 L C 2.313 178.656 176.870 -0.877 0.000 1.073 1096 L CA 0.873 55.226 54.840 -0.811 0.000 0.745 1096 L CB -0.635 40.786 42.059 -1.062 0.000 0.900 1096 L HN 0.228 nan 8.230 nan 0.000 0.435 1097 N N -0.019 118.439 118.700 -0.404 0.000 2.036 1097 N HA -0.309 4.431 4.740 -0.000 0.000 0.199 1097 N C 1.862 177.381 175.510 0.015 0.000 1.036 1097 N CA 1.790 54.877 53.050 0.062 0.000 0.870 1097 N CB -0.313 38.251 38.487 0.129 0.000 1.055 1097 N HN 0.234 nan 8.380 nan 0.000 0.436 1098 Q N 0.323 120.085 119.800 -0.063 0.000 2.096 1098 Q HA -0.109 4.231 4.340 -0.000 0.000 0.208 1098 Q C 1.969 177.940 176.000 -0.047 0.000 0.993 1098 Q CA 2.268 58.047 55.803 -0.040 0.000 0.862 1098 Q CB -1.117 27.583 28.738 -0.063 0.000 0.915 1098 Q HN 0.474 nan 8.270 nan 0.000 0.416 1099 G N -0.888 107.815 108.800 -0.161 0.000 2.418 1099 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 1099 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 1099 G C 0.942 175.856 174.900 0.023 0.000 1.158 1099 G CA 0.876 45.893 45.100 -0.139 0.000 0.771 1099 G HN 0.383 nan 8.290 nan 0.000 0.545 1100 W N 0.993 122.308 121.300 0.025 0.000 2.381 1100 W HA -0.008 4.652 4.660 0.001 0.000 0.301 1100 W C 2.728 179.255 176.519 0.014 0.000 1.205 1100 W CA 1.019 58.377 57.345 0.022 0.000 1.285 1100 W CB -1.081 28.397 29.460 0.030 0.000 1.133 1100 W HN 0.434 nan 8.180 nan 0.000 0.521 1101 Q N 1.487 121.437 119.800 0.250 0.000 2.002 1101 Q HA -0.243 4.096 4.340 -0.000 0.000 0.204 1101 Q C 1.689 177.749 176.000 0.101 0.000 0.988 1101 Q CA 2.575 58.465 55.803 0.144 0.000 0.843 1101 Q CB -0.964 27.837 28.738 0.105 0.000 0.908 1101 Q HN 0.329 nan 8.270 nan 0.000 0.420 1102 E N -0.347 119.902 120.200 0.081 0.000 2.333 1102 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 1102 E C 1.849 178.489 176.600 0.066 0.000 1.007 1102 E CA 0.765 57.198 56.400 0.056 0.000 0.845 1102 E CB -0.034 29.686 29.700 0.034 0.000 0.766 1102 E HN 0.355 nan 8.360 nan 0.000 0.507 1103 R N -0.713 119.849 120.500 0.103 0.000 2.300 1103 R HA 0.087 4.427 4.340 -0.000 0.000 0.199 1103 R C 1.060 177.408 176.300 0.081 0.000 0.920 1103 R CA 0.471 56.633 56.100 0.103 0.000 1.046 1103 R CB 0.654 31.052 30.300 0.163 0.000 0.984 1103 R HN 0.191 nan 8.270 nan 0.000 0.493 1104 G N 1.096 109.942 108.800 0.077 0.000 2.147 1104 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 1104 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 1104 G C 0.538 175.455 174.900 0.029 0.000 1.005 1104 G CA 0.051 45.179 45.100 0.046 0.000 0.713 1104 G HN 0.287 nan 8.290 nan 0.000 0.515 1105 L N -0.723 120.528 121.223 0.047 0.000 2.477 1105 L HA 0.363 4.703 4.340 -0.000 0.000 0.220 1105 L C 1.208 178.054 176.870 -0.040 0.000 1.106 1105 L CA 0.975 55.796 54.840 -0.031 0.000 0.851 1105 L CB 0.280 42.282 42.059 -0.095 0.000 0.994 1105 L HN 0.486 nan 8.230 nan 0.000 0.462 1106 V N -5.150 114.788 119.914 0.040 0.000 3.087 1106 V HA 0.838 4.958 4.120 -0.000 0.000 0.306 1106 V C 0.367 176.496 176.094 0.057 0.000 1.187 1106 V CA -0.351 61.977 62.300 0.046 0.000 0.999 1106 V CB 1.165 33.055 31.823 0.112 0.000 1.049 1106 V HN 0.158 nan 8.190 nan 0.000 0.431 1107 G N 1.337 110.161 108.800 0.040 0.000 2.198 1107 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 1107 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 1107 G C -0.001 174.914 174.900 0.025 0.000 1.042 1107 G CA 0.828 45.950 45.100 0.037 0.000 0.791 1107 G HN 1.295 nan 8.290 nan 0.000 0.502 1108 R N -0.869 119.639 120.500 0.014 0.000 2.663 1108 R HA 0.479 4.819 4.340 -0.000 0.000 0.267 1108 R C 0.651 176.947 176.300 -0.006 0.000 1.038 1108 R CA -0.332 55.772 56.100 0.006 0.000 0.886 1108 R CB 0.432 30.737 30.300 0.008 0.000 1.249 1108 R HN 0.105 nan 8.270 nan 0.000 0.463 1109 N N 2.050 120.745 118.700 -0.008 0.000 2.686 1109 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 1109 N C -1.105 174.395 175.510 -0.016 0.000 1.082 1109 N CA 1.726 54.767 53.050 -0.015 0.000 0.725 1109 N CB -0.431 38.041 38.487 -0.024 0.000 1.009 1109 N HN 0.719 nan 8.380 nan 0.000 0.545 1110 E N -1.757 118.438 120.200 -0.008 0.000 2.183 1110 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 1110 E C -0.856 175.737 176.600 -0.010 0.000 1.364 1110 E CA 0.716 57.113 56.400 -0.005 0.000 0.700 1110 E CB -1.178 28.519 29.700 -0.005 0.000 1.106 1110 E HN 0.297 nan 8.360 nan 0.000 0.347 1111 V N 2.180 122.086 119.914 -0.012 0.000 2.277 1111 V HA 0.273 4.393 4.120 -0.000 0.000 0.269 1111 V C -1.515 174.579 176.094 -0.000 0.000 1.036 1111 V CA -1.526 60.761 62.300 -0.021 0.000 0.821 1111 V CB 1.122 32.917 31.823 -0.046 0.000 1.052 1111 V HN 0.191 nan 8.190 nan 0.000 0.462 1112 P HA 0.093 nan 4.420 nan 0.000 0.267 1112 P C -2.417 174.911 177.300 0.046 0.000 1.201 1112 P CA -0.711 62.406 63.100 0.028 0.000 0.775 1112 P CB -0.052 31.664 31.700 0.026 0.000 0.854 1113 P HA -0.021 nan 4.420 nan 0.000 0.269 1113 P C -0.163 177.213 177.300 0.127 0.000 1.217 1113 P CA 0.039 63.212 63.100 0.121 0.000 0.783 1113 P CB 0.314 32.084 31.700 0.118 0.000 0.898 1114 V N 3.138 123.168 119.914 0.193 0.000 2.572 1114 V HA 0.081 4.200 4.120 -0.000 0.000 0.291 1114 V C 1.367 177.570 176.094 0.182 0.000 1.039 1114 V CA 0.175 62.585 62.300 0.183 0.000 1.055 1114 V CB -0.395 31.595 31.823 0.279 0.000 0.969 1114 V HN 0.469 nan 8.190 nan 0.000 0.482 1115 R N 3.316 123.905 120.500 0.148 0.000 2.536 1115 R HA 0.563 4.903 4.340 -0.000 0.000 0.279 1115 R C -1.008 175.439 176.300 0.245 0.000 1.001 1115 R CA -0.548 55.654 56.100 0.170 0.000 1.027 1115 R CB 1.808 32.175 30.300 0.111 0.000 1.096 1115 R HN 0.618 nan 8.270 nan 0.000 0.502 1116 F N 1.235 121.232 119.950 0.079 0.000 2.520 1116 F HA 0.457 4.984 4.527 0.000 0.000 0.322 1116 F C -0.564 175.282 175.800 0.077 0.000 1.103 1116 F CA -0.739 57.317 58.000 0.094 0.000 0.926 1116 F CB 1.493 40.562 39.000 0.116 0.000 1.154 1116 F HN 0.196 nan 8.300 nan 0.000 0.453 1117 R N 5.201 125.395 120.500 -0.509 0.000 2.502 1117 R HA 0.511 4.851 4.340 -0.000 0.000 0.300 1117 R C -1.890 174.050 176.300 -0.602 0.000 0.984 1117 R CA -0.641 55.220 56.100 -0.399 0.000 0.882 1117 R CB 1.603 31.799 30.300 -0.174 0.000 1.180 1117 R HN 0.787 nan 8.270 nan 0.000 0.444 1118 C N 2.263 121.329 119.300 -0.391 0.000 2.441 1118 C HA 0.846 5.306 4.460 -0.000 0.000 0.318 1118 C C -0.052 174.925 174.990 -0.022 0.000 1.222 1118 C CA -0.253 58.638 59.018 -0.212 0.000 1.474 1118 C CB 1.119 28.817 27.740 -0.070 0.000 2.125 1118 C HN 0.967 nan 8.230 nan 0.000 0.479 1119 G N 5.624 114.452 108.800 0.046 0.000 2.643 1119 G HA2 0.747 4.707 3.960 -0.000 0.000 0.305 1119 G HA3 0.747 4.707 3.960 -0.000 0.000 0.305 1119 G C -1.389 173.582 174.900 0.118 0.000 1.387 1119 G CA -0.351 44.797 45.100 0.081 0.000 0.982 1119 G HN 0.813 nan 8.290 nan 0.000 0.501 1120 I N 1.016 121.643 120.570 0.095 0.000 2.608 1120 I HA 0.546 4.716 4.170 -0.000 0.000 0.295 1120 I C -0.684 175.523 176.117 0.150 0.000 1.049 1120 I CA -1.028 60.325 61.300 0.088 0.000 1.063 1120 I CB 2.830 40.841 38.000 0.017 0.000 1.248 1120 I HN 0.644 nan 8.210 nan 0.000 0.424 1121 H N 3.813 122.893 119.070 0.016 0.000 3.046 1121 H HA 0.456 5.012 4.556 -0.000 0.000 0.361 1121 H C -1.765 173.570 175.328 0.011 0.000 1.235 1121 H CA -0.563 55.497 56.048 0.019 0.000 1.146 1121 H CB 2.079 31.864 29.762 0.037 0.000 1.859 1121 H HN 0.611 nan 8.280 nan 0.000 0.548 1122 Q N 2.882 122.237 119.800 -0.741 0.000 2.375 1122 Q HA 0.666 5.006 4.340 -0.000 0.000 0.271 1122 Q C -1.102 174.440 176.000 -0.763 0.000 1.074 1122 Q CA -0.359 55.115 55.803 -0.547 0.000 0.808 1122 Q CB 2.078 30.683 28.738 -0.222 0.000 1.327 1122 Q HN 1.046 nan 8.270 nan 0.000 0.441 1123 G N 1.801 110.373 108.800 -0.380 0.000 2.325 1123 G HA2 0.245 4.205 3.960 -0.000 0.000 0.295 1123 G HA3 0.245 4.205 3.960 -0.000 0.000 0.295 1123 G C -1.383 173.474 174.900 -0.072 0.000 1.274 1123 G CA -0.913 44.077 45.100 -0.183 0.000 0.857 1123 G HN 0.462 nan 8.290 nan 0.000 0.499 1124 M N 0.618 120.212 119.600 -0.010 0.000 2.242 1124 M HA 0.691 5.170 4.480 -0.000 0.000 0.344 1124 M C 0.402 176.708 176.300 0.011 0.000 1.140 1124 M CA -0.342 54.962 55.300 0.006 0.000 1.160 1124 M CB 0.630 33.244 32.600 0.023 0.000 1.491 1124 M HN 1.613 nan 8.290 nan 0.000 0.459 1125 A N 2.257 125.084 122.820 0.011 0.000 2.530 1125 A HA 0.522 4.842 4.320 -0.000 0.000 0.297 1125 A C -1.149 176.452 177.584 0.028 0.000 1.059 1125 A CA -0.778 51.267 52.037 0.013 0.000 0.782 1125 A CB 0.772 19.769 19.000 -0.005 0.000 1.301 1125 A HN 0.469 nan 8.150 nan 0.000 0.394 1126 V N 2.934 122.882 119.914 0.058 0.000 2.403 1126 V HA 0.259 4.379 4.120 -0.000 0.000 0.265 1126 V C 0.378 176.571 176.094 0.164 0.000 1.034 1126 V CA -0.064 62.307 62.300 0.119 0.000 1.036 1126 V CB 0.519 32.459 31.823 0.195 0.000 1.032 1126 V HN 0.598 nan 8.190 nan 0.000 0.478 1127 V N 4.954 124.902 119.914 0.057 0.000 2.539 1127 V HA 0.994 5.114 4.120 -0.000 0.000 0.292 1127 V C 0.729 176.729 176.094 -0.157 0.000 1.045 1127 V CA 0.623 62.884 62.300 -0.066 0.000 0.945 1127 V CB 1.027 32.798 31.823 -0.087 0.000 0.993 1127 V HN 1.174 nan 8.190 nan 0.000 0.464 1128 G N 2.937 111.478 108.800 -0.431 0.000 2.362 1128 G HA2 0.101 4.061 3.960 -0.000 0.000 0.288 1128 G HA3 0.101 4.061 3.960 -0.000 0.000 0.288 1128 G C -1.357 173.285 174.900 -0.430 0.000 1.305 1128 G CA -1.182 43.707 45.100 -0.353 0.000 0.910 1128 G HN 0.610 nan 8.290 nan 0.000 0.518 1129 L N 0.518 121.591 121.223 -0.251 0.000 2.418 1129 L HA 0.461 4.801 4.340 -0.000 0.000 0.274 1129 L C -0.469 176.120 176.870 -0.469 0.000 1.135 1129 L CA 0.211 54.937 54.840 -0.189 0.000 0.870 1129 L CB -0.068 41.939 42.059 -0.087 0.000 1.154 1129 L HN 0.340 nan 8.230 nan 0.000 0.462 1130 F N 1.711 121.655 119.950 -0.009 0.000 2.532 1130 F HA 0.779 5.306 4.527 -0.000 0.000 0.321 1130 F C 0.808 176.606 175.800 -0.004 0.000 1.089 1130 F CA 0.025 58.015 58.000 -0.015 0.000 0.926 1130 F CB 2.122 41.101 39.000 -0.035 0.000 1.168 1130 F HN 0.630 nan 8.300 nan 0.000 0.459 1131 G N 0.936 109.848 108.800 0.187 0.000 2.217 1131 G HA2 0.287 4.247 3.960 -0.000 0.000 0.173 1131 G HA3 0.287 4.247 3.960 -0.000 0.000 0.173 1131 G C -1.247 173.693 174.900 0.067 0.000 1.324 1131 G CA -0.477 44.687 45.100 0.106 0.000 1.225 1131 G HN 0.797 nan 8.290 nan 0.000 0.494 1132 S N -0.801 114.924 115.700 0.043 0.000 2.570 1132 S HA 0.463 4.933 4.470 -0.000 0.000 0.286 1132 S C 0.777 175.390 174.600 0.021 0.000 1.143 1132 S CA 0.615 58.833 58.200 0.029 0.000 0.921 1132 S CB 1.384 64.603 63.200 0.030 0.000 1.108 1132 S HN 0.900 nan 8.310 nan 0.000 0.456 1133 Q N 1.411 121.220 119.800 0.015 0.000 2.352 1133 Q HA -0.363 3.977 4.340 -0.000 0.000 0.223 1133 Q C 1.219 177.227 176.000 0.013 0.000 1.099 1133 Q CA 2.739 58.550 55.803 0.013 0.000 0.998 1133 Q CB -0.478 28.267 28.738 0.013 0.000 1.080 1133 Q HN 0.778 nan 8.270 nan 0.000 0.488 1134 E N -0.149 120.061 120.200 0.015 0.000 2.106 1134 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 1134 E C 0.624 177.234 176.600 0.016 0.000 0.984 1134 E CA 0.754 57.163 56.400 0.015 0.000 0.806 1134 E CB 0.222 29.932 29.700 0.016 0.000 0.750 1134 E HN 0.026 nan 8.360 nan 0.000 0.458 1135 R N -0.264 120.248 120.500 0.020 0.000 2.579 1135 R HA 0.205 4.545 4.340 -0.000 0.000 0.260 1135 R C -2.036 174.282 176.300 0.031 0.000 1.103 1135 R CA -0.269 55.845 56.100 0.023 0.000 0.942 1135 R CB 1.619 31.934 30.300 0.025 0.000 1.251 1135 R HN 0.022 nan 8.270 nan 0.000 0.450 1136 S N 2.121 117.840 115.700 0.032 0.000 2.560 1136 S HA 0.579 5.049 4.470 -0.000 0.000 0.283 1136 S C -1.705 172.924 174.600 0.049 0.000 1.141 1136 S CA -1.009 57.219 58.200 0.046 0.000 0.902 1136 S CB 1.708 64.923 63.200 0.024 0.000 1.104 1136 S HN 0.459 nan 8.310 nan 0.000 0.454 1137 D N 0.921 121.371 120.400 0.084 0.000 2.423 1137 D HA 0.501 5.141 4.640 -0.000 0.000 0.235 1137 D C -1.297 175.098 176.300 0.158 0.000 1.011 1137 D CA -0.398 53.660 54.000 0.097 0.000 0.963 1137 D CB 1.628 42.476 40.800 0.080 0.000 1.349 1137 D HN 0.487 nan 8.370 nan 0.000 0.508 1138 F N 1.103 121.052 119.950 -0.003 0.000 2.410 1138 F HA 0.424 4.951 4.527 -0.000 0.000 0.348 1138 F C 0.218 176.052 175.800 0.057 0.000 1.106 1138 F CA 0.516 58.519 58.000 0.005 0.000 1.163 1138 F CB 0.914 39.886 39.000 -0.046 0.000 1.129 1138 F HN 0.056 nan 8.300 nan 0.000 0.516 1139 T N 3.685 118.025 114.554 -0.358 0.000 2.770 1139 T HA 0.636 4.986 4.350 -0.000 0.000 0.323 1139 T C -1.601 172.990 174.700 -0.182 0.000 1.683 1139 T CA -0.290 61.673 62.100 -0.230 0.000 1.024 1139 T CB 0.640 69.492 68.868 -0.026 0.000 1.557 1139 T HN 0.890 nan 8.240 nan 0.000 0.494 1140 A N 2.561 125.283 122.820 -0.163 0.000 2.282 1140 A HA 0.873 5.193 4.320 -0.000 0.000 0.319 1140 A C -0.878 176.621 177.584 -0.143 0.000 1.121 1140 A CA -0.533 51.443 52.037 -0.100 0.000 0.836 1140 A CB 0.518 19.457 19.000 -0.101 0.000 1.146 1140 A HN 0.644 nan 8.150 nan 0.000 0.494 1141 I N 0.194 120.668 120.570 -0.160 0.000 2.722 1141 I HA 0.757 4.927 4.170 -0.000 0.000 0.295 1141 I C 0.351 176.399 176.117 -0.115 0.000 1.161 1141 I CA 0.344 61.493 61.300 -0.252 0.000 1.032 1141 I CB 1.210 38.837 38.000 -0.621 0.000 1.244 1141 I HN 1.261 nan 8.210 nan 0.000 0.421 1142 G N 6.197 114.951 108.800 -0.078 0.000 2.359 1142 G HA2 0.134 4.094 3.960 -0.000 0.000 0.314 1142 G HA3 0.134 4.094 3.960 -0.000 0.000 0.314 1142 G C -2.934 171.971 174.900 0.008 0.000 1.364 1142 G CA -0.636 44.449 45.100 -0.027 0.000 0.978 1142 G HN 0.312 nan 8.290 nan 0.000 0.615 1143 P HA 0.003 nan 4.420 nan 0.000 0.218 1143 P C 1.989 179.335 177.300 0.076 0.000 1.148 1143 P CA 1.909 65.031 63.100 0.036 0.000 0.822 1143 P CB 0.171 31.891 31.700 0.034 0.000 0.784 1144 S N -1.115 114.650 115.700 0.109 0.000 2.423 1144 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 1144 S C 1.859 176.587 174.600 0.214 0.000 1.014 1144 S CA 0.903 59.230 58.200 0.211 0.000 0.965 1144 S CB -0.839 62.450 63.200 0.149 0.000 0.785 1144 S HN -0.009 nan 8.310 nan 0.000 0.495 1145 V N 2.343 122.339 119.914 0.137 0.000 2.379 1145 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 1145 V C 2.240 178.470 176.094 0.228 0.000 1.044 1145 V CA 1.719 64.131 62.300 0.187 0.000 1.036 1145 V CB -0.910 30.989 31.823 0.127 0.000 0.664 1145 V HN 0.479 nan 8.190 nan 0.000 0.453 1146 N N 0.906 119.674 118.700 0.113 0.000 2.043 1146 N HA -0.198 4.542 4.740 -0.000 0.000 0.193 1146 N C 1.663 177.206 175.510 0.055 0.000 1.037 1146 N CA 2.060 55.140 53.050 0.051 0.000 0.851 1146 N CB -0.319 38.175 38.487 0.013 0.000 1.027 1146 N HN 0.462 nan 8.380 nan 0.000 0.422 1147 I N 0.377 120.984 120.570 0.062 0.000 2.068 1147 I HA -0.355 3.815 4.170 -0.000 0.000 0.238 1147 I C 2.435 178.588 176.117 0.060 0.000 1.046 1147 I CA 1.509 62.808 61.300 -0.001 0.000 1.306 1147 I CB -0.782 37.138 38.000 -0.134 0.000 1.023 1147 I HN 0.308 nan 8.210 nan 0.000 0.399 1148 A N 0.797 123.741 122.820 0.207 0.000 1.873 1148 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 1148 A C 2.557 180.329 177.584 0.313 0.000 1.193 1148 A CA 2.563 54.778 52.037 0.295 0.000 0.629 1148 A CB -1.160 18.053 19.000 0.355 0.000 0.826 1148 A HN 0.510 nan 8.150 nan 0.000 0.447 1149 A N -0.781 122.218 122.820 0.298 0.000 1.892 1149 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 1149 A C 2.201 179.697 177.584 -0.147 0.000 1.188 1149 A CA 1.835 53.730 52.037 -0.237 0.000 0.631 1149 A CB -0.501 18.136 19.000 -0.605 0.000 0.822 1149 A HN 0.432 nan 8.150 nan 0.000 0.447 1150 R N -0.470 119.986 120.500 -0.072 0.000 2.115 1150 R HA 0.024 4.364 4.340 -0.000 0.000 0.230 1150 R C 2.056 178.332 176.300 -0.040 0.000 1.111 1150 R CA 0.928 56.989 56.100 -0.065 0.000 0.976 1150 R CB -1.013 29.257 30.300 -0.050 0.000 0.870 1150 R HN 0.609 nan 8.270 nan 0.000 0.445 1151 L N 0.913 122.130 121.223 -0.010 0.000 2.083 1151 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 1151 L C 2.742 179.611 176.870 -0.002 0.000 1.083 1151 L CA 1.224 56.062 54.840 -0.003 0.000 0.752 1151 L CB -0.383 41.689 42.059 0.022 0.000 0.899 1151 L HN 0.214 nan 8.230 nan 0.000 0.433 1152 Q N 0.597 120.400 119.800 0.006 0.000 2.187 1152 Q HA -0.179 4.161 4.340 -0.000 0.000 0.199 1152 Q C 1.673 177.640 176.000 -0.056 0.000 0.957 1152 Q CA 1.335 57.128 55.803 -0.017 0.000 0.857 1152 Q CB 0.173 28.922 28.738 0.017 0.000 0.929 1152 Q HN 0.583 nan 8.270 nan 0.000 0.453 1153 E N -0.341 119.817 120.200 -0.070 0.000 2.285 1153 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 1153 E C 1.562 178.134 176.600 -0.047 0.000 0.997 1153 E CA 0.634 56.991 56.400 -0.071 0.000 0.845 1153 E CB 0.160 29.809 29.700 -0.085 0.000 0.782 1153 E HN 0.379 nan 8.360 nan 0.000 0.491 1154 A N 0.971 123.769 122.820 -0.037 0.000 2.044 1154 A HA 0.017 4.337 4.320 -0.000 0.000 0.213 1154 A C 1.557 179.133 177.584 -0.014 0.000 1.169 1154 A CA 0.265 52.288 52.037 -0.024 0.000 0.724 1154 A CB 0.084 19.071 19.000 -0.022 0.000 0.840 1154 A HN 0.132 nan 8.150 nan 0.000 0.463 1155 T N 0.656 115.202 114.554 -0.014 0.000 2.900 1155 T HA 0.460 4.810 4.350 -0.000 0.000 0.307 1155 T C 0.659 175.362 174.700 0.004 0.000 1.065 1155 T CA 0.080 62.179 62.100 -0.002 0.000 1.105 1155 T CB 0.322 69.191 68.868 0.003 0.000 0.979 1155 T HN 0.640 nan 8.240 nan 0.000 0.544 1156 A N 5.088 127.918 122.820 0.017 0.000 2.387 1156 A HA 0.447 4.767 4.320 -0.000 0.000 0.251 1156 A C -2.236 175.370 177.584 0.037 0.000 1.113 1156 A CA -1.002 51.049 52.037 0.025 0.000 0.794 1156 A CB -0.687 18.331 19.000 0.030 0.000 1.069 1156 A HN 0.668 nan 8.150 nan 0.000 0.506 1157 P HA 0.094 nan 4.420 nan 0.000 0.271 1157 P C -0.337 177.026 177.300 0.105 0.000 1.218 1157 P CA -0.032 63.109 63.100 0.068 0.000 0.780 1157 P CB 0.188 31.925 31.700 0.061 0.000 0.901 1158 N N -0.227 118.576 118.700 0.172 0.000 2.705 1158 N HA -0.141 4.599 4.740 -0.000 0.000 0.255 1158 N C -0.676 174.953 175.510 0.198 0.000 1.008 1158 N CA 0.963 54.152 53.050 0.232 0.000 0.742 1158 N CB -0.962 37.616 38.487 0.152 0.000 0.906 1158 N HN 0.576 nan 8.380 nan 0.000 0.541 1159 S N -0.883 114.943 115.700 0.209 0.000 2.607 1159 S HA 0.775 5.245 4.470 -0.000 0.000 0.273 1159 S C -0.597 174.095 174.600 0.154 0.000 1.148 1159 S CA -0.958 57.332 58.200 0.150 0.000 0.833 1159 S CB 2.569 65.820 63.200 0.085 0.000 1.130 1159 S HN 0.196 nan 8.310 nan 0.000 0.470 1160 I N 1.751 122.395 120.570 0.124 0.000 2.418 1160 I HA 0.439 4.609 4.170 -0.000 0.000 0.287 1160 I C -0.605 175.548 176.117 0.061 0.000 1.008 1160 I CA -0.483 60.882 61.300 0.109 0.000 1.104 1160 I CB 1.807 39.884 38.000 0.129 0.000 1.264 1160 I HN 0.628 nan 8.210 nan 0.000 0.438 1161 M N 8.060 127.686 119.600 0.043 0.000 2.294 1161 M HA 0.681 5.161 4.480 -0.000 0.000 0.335 1161 M C -1.134 175.185 176.300 0.031 0.000 1.079 1161 M CA -0.671 54.645 55.300 0.026 0.000 0.982 1161 M CB 1.915 34.523 32.600 0.013 0.000 1.651 1161 M HN 0.484 nan 8.290 nan 0.000 0.437 1162 V N 1.421 121.349 119.914 0.023 0.000 3.102 1162 V HA 0.836 4.956 4.120 -0.000 0.000 0.312 1162 V C -0.312 175.797 176.094 0.026 0.000 1.135 1162 V CA -0.709 61.614 62.300 0.038 0.000 1.022 1162 V CB 1.581 33.427 31.823 0.038 0.000 1.056 1162 V HN 0.933 nan 8.190 nan 0.000 0.436 1163 S N 1.706 117.448 115.700 0.071 0.000 2.652 1163 S HA 0.698 5.168 4.470 -0.000 0.000 0.270 1163 S C 1.345 175.978 174.600 0.055 0.000 1.243 1163 S CA -0.016 58.212 58.200 0.047 0.000 0.999 1163 S CB 1.327 64.608 63.200 0.136 0.000 0.973 1163 S HN 1.946 nan 8.310 nan 0.000 0.544 1164 A N 1.384 124.208 122.820 0.006 0.000 1.908 1164 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 1164 A C 2.108 179.729 177.584 0.062 0.000 1.181 1164 A CA 2.054 54.093 52.037 0.003 0.000 0.627 1164 A CB -1.089 17.891 19.000 -0.034 0.000 0.818 1164 A HN 0.910 nan 8.150 nan 0.000 0.445 1165 M N -0.252 119.418 119.600 0.117 0.000 2.192 1165 M HA -0.150 4.330 4.480 -0.000 0.000 0.259 1165 M C 1.758 178.164 176.300 0.176 0.000 1.071 1165 M CA 1.912 57.298 55.300 0.144 0.000 1.082 1165 M CB -0.448 32.266 32.600 0.190 0.000 1.373 1165 M HN 0.163 nan 8.290 nan 0.000 0.408 1166 V N -0.722 119.289 119.914 0.161 0.000 2.500 1166 V HA -0.011 4.109 4.120 -0.000 0.000 0.243 1166 V C 2.410 178.611 176.094 0.178 0.000 1.039 1166 V CA 1.297 63.691 62.300 0.158 0.000 1.053 1166 V CB -1.375 30.497 31.823 0.082 0.000 0.695 1166 V HN 0.562 nan 8.190 nan 0.000 0.463 1167 A N 0.973 123.853 122.820 0.100 0.000 2.024 1167 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 1167 A C 2.209 179.822 177.584 0.048 0.000 1.164 1167 A CA 1.875 53.949 52.037 0.061 0.000 0.643 1167 A CB -0.580 18.432 19.000 0.019 0.000 0.806 1167 A HN 0.774 nan 8.150 nan 0.000 0.451 1168 Q N -2.008 117.805 119.800 0.023 0.000 2.364 1168 Q HA -0.181 4.159 4.340 -0.000 0.000 0.209 1168 Q C 1.077 176.970 176.000 -0.179 0.000 0.977 1168 Q CA 1.711 57.454 55.803 -0.100 0.000 0.885 1168 Q CB -0.500 28.127 28.738 -0.185 0.000 0.941 1168 Q HN 0.756 nan 8.270 nan 0.000 0.464 1169 Y N 0.234 120.525 120.300 -0.015 0.000 2.462 1169 Y HA 0.254 4.804 4.550 -0.000 0.000 0.261 1169 Y C 0.348 176.236 175.900 -0.019 0.000 1.146 1169 Y CA -0.420 57.669 58.100 -0.018 0.000 1.283 1169 Y CB 1.222 39.666 38.460 -0.026 0.000 1.090 1169 Y HN -0.106 nan 8.280 nan 0.000 0.526 1170 V N 2.423 122.407 119.914 0.116 0.000 2.394 1170 V HA 0.266 4.386 4.120 -0.000 0.000 0.282 1170 V C -2.132 173.980 176.094 0.031 0.000 1.031 1170 V CA -2.571 59.767 62.300 0.064 0.000 0.881 1170 V CB 0.971 32.824 31.823 0.050 0.000 0.982 1170 V HN -0.055 nan 8.190 nan 0.000 0.451 1171 P HA 0.001 nan 4.420 nan 0.000 0.264 1171 P C 0.526 177.830 177.300 0.008 0.000 1.179 1171 P CA 0.172 63.279 63.100 0.012 0.000 0.763 1171 P CB 0.528 32.235 31.700 0.012 0.000 0.806 1172 D N 2.546 122.948 120.400 0.003 0.000 2.123 1172 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 1172 D C 1.492 177.795 176.300 0.005 0.000 0.992 1172 D CA 1.350 55.351 54.000 0.002 0.000 0.833 1172 D CB -0.195 40.605 40.800 -0.000 0.000 0.954 1172 D HN 0.632 nan 8.370 nan 0.000 0.455 1173 E N 1.254 121.458 120.200 0.005 0.000 2.418 1173 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 1173 E C 1.085 177.690 176.600 0.008 0.000 1.026 1173 E CA 0.662 57.065 56.400 0.006 0.000 0.862 1173 E CB -0.284 29.420 29.700 0.005 0.000 0.799 1173 E HN 0.368 nan 8.360 nan 0.000 0.518 1174 E N 0.479 120.684 120.200 0.009 0.000 2.489 1174 E HA 0.177 4.527 4.350 -0.000 0.000 0.193 1174 E C 0.235 176.842 176.600 0.012 0.000 1.057 1174 E CA -0.106 56.301 56.400 0.010 0.000 0.866 1174 E CB 0.363 30.070 29.700 0.011 0.000 0.916 1174 E HN 0.287 nan 8.360 nan 0.000 0.500 1175 I N 2.383 122.959 120.570 0.009 0.000 2.291 1175 I HA 0.056 4.226 4.170 -0.000 0.000 0.290 1175 I C 1.265 177.387 176.117 0.008 0.000 1.050 1175 I CA -0.349 60.956 61.300 0.008 0.000 1.245 1175 I CB 0.843 38.845 38.000 0.003 0.000 1.405 1175 I HN 0.050 nan 8.210 nan 0.000 0.478 1176 I N 4.191 124.768 120.570 0.011 0.000 2.179 1176 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 1176 I C 1.104 177.227 176.117 0.011 0.000 1.088 1176 I CA 1.609 62.917 61.300 0.013 0.000 1.357 1176 I CB -0.586 37.424 38.000 0.017 0.000 1.051 1176 I HN 0.582 nan 8.210 nan 0.000 0.409 1177 K N 0.708 121.113 120.400 0.007 0.000 2.527 1177 K HA 0.500 4.820 4.320 -0.000 0.000 0.260 1177 K C -1.129 175.465 176.600 -0.009 0.000 0.937 1177 K CA -0.647 55.642 56.287 0.005 0.000 0.826 1177 K CB 2.330 34.836 32.500 0.009 0.000 1.359 1177 K HN -0.040 nan 8.250 nan 0.000 0.434 1178 R N 2.393 122.887 120.500 -0.010 0.000 2.561 1178 R HA 0.365 4.705 4.340 -0.000 0.000 0.297 1178 R C -1.234 175.050 176.300 -0.027 0.000 0.969 1178 R CA -0.922 55.154 56.100 -0.041 0.000 0.879 1178 R CB 2.167 32.445 30.300 -0.037 0.000 1.178 1178 R HN 0.697 nan 8.270 nan 0.000 0.445 1179 E N 2.951 123.107 120.200 -0.073 0.000 2.388 1179 E HA 0.175 4.525 4.350 -0.000 0.000 0.289 1179 E C -1.416 175.150 176.600 -0.057 0.000 0.944 1179 E CA -0.578 55.823 56.400 0.002 0.000 0.792 1179 E CB 1.269 30.989 29.700 0.033 0.000 1.239 1179 E HN 0.307 nan 8.360 nan 0.000 0.412 1180 F N 3.898 123.847 119.950 -0.002 0.000 2.506 1180 F HA 0.271 4.798 4.527 0.000 0.000 0.371 1180 F C 0.096 175.892 175.800 -0.008 0.000 1.078 1180 F CA 0.211 58.208 58.000 -0.006 0.000 1.195 1180 F CB 0.413 39.410 39.000 -0.005 0.000 1.099 1180 F HN 0.230 nan 8.300 nan 0.000 0.548 1181 L N 3.532 124.813 121.223 0.097 0.000 2.381 1181 L HA 0.354 4.694 4.340 -0.000 0.000 0.274 1181 L C -0.240 176.663 176.870 0.055 0.000 0.988 1181 L CA -0.827 54.050 54.840 0.062 0.000 0.824 1181 L CB 2.013 44.080 42.059 0.014 0.000 1.263 1181 L HN 0.522 nan 8.230 nan 0.000 0.410 1182 E N 4.596 124.828 120.200 0.055 0.000 2.180 1182 E HA 0.400 4.750 4.350 -0.000 0.000 0.283 1182 E C -1.161 175.447 176.600 0.012 0.000 1.061 1182 E CA -0.450 55.973 56.400 0.038 0.000 0.861 1182 E CB 0.740 30.460 29.700 0.034 0.000 1.056 1182 E HN 0.464 nan 8.360 nan 0.000 0.407 1183 L N 3.844 125.068 121.223 0.001 0.000 2.375 1183 L HA 0.392 4.732 4.340 -0.000 0.000 0.268 1183 L C 0.527 177.390 176.870 -0.012 0.000 1.058 1183 L CA -1.088 53.744 54.840 -0.013 0.000 0.803 1183 L CB 0.993 43.035 42.059 -0.028 0.000 1.212 1183 L HN 0.543 nan 8.230 nan 0.000 0.451 1184 K N 0.734 121.124 120.400 -0.018 0.000 2.469 1184 K HA 0.114 4.434 4.320 -0.000 0.000 0.274 1184 K C 1.047 177.638 176.600 -0.016 0.000 0.983 1184 K CA 0.880 57.157 56.287 -0.017 0.000 0.974 1184 K CB 0.398 32.885 32.500 -0.023 0.000 0.913 1184 K HN 0.802 nan 8.250 nan 0.000 0.493 1185 G N 3.057 111.850 108.800 -0.012 0.000 2.196 1185 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.268 1185 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.268 1185 G C 0.066 174.962 174.900 -0.006 0.000 0.975 1185 G CA 0.529 45.623 45.100 -0.010 0.000 0.648 1185 G HN 0.498 nan 8.290 nan 0.000 0.538 1186 I N 1.534 122.100 120.570 -0.006 0.000 2.359 1186 I HA 0.314 4.484 4.170 -0.000 0.000 0.294 1186 I C 0.760 176.880 176.117 0.005 0.000 0.987 1186 I CA -0.906 60.393 61.300 -0.002 0.000 1.225 1186 I CB 1.339 39.335 38.000 -0.007 0.000 1.366 1186 I HN -0.030 nan 8.210 nan 0.000 0.466 1187 D N 3.675 124.080 120.400 0.008 0.000 2.106 1187 D HA -0.069 4.571 4.640 -0.000 0.000 0.203 1187 D C 0.207 176.518 176.300 0.018 0.000 0.977 1187 D CA 1.076 55.082 54.000 0.010 0.000 0.844 1187 D CB 0.342 41.148 40.800 0.010 0.000 1.002 1187 D HN 0.447 nan 8.370 nan 0.000 0.461 1188 E N 2.435 122.650 120.200 0.024 0.000 2.220 1188 E HA 0.209 4.559 4.350 -0.000 0.000 0.272 1188 E C -2.140 174.496 176.600 0.059 0.000 1.099 1188 E CA -1.784 54.640 56.400 0.041 0.000 0.907 1188 E CB 0.444 30.171 29.700 0.045 0.000 1.022 1188 E HN 0.098 nan 8.360 nan 0.000 0.428 1189 P HA -0.070 nan 4.420 nan 0.000 0.267 1189 P C -0.536 176.861 177.300 0.163 0.000 1.201 1189 P CA 0.145 63.322 63.100 0.127 0.000 0.775 1189 P CB 0.580 32.379 31.700 0.166 0.000 0.854 1190 V N 3.096 123.064 119.914 0.091 0.000 2.628 1190 V HA 0.376 4.496 4.120 -0.000 0.000 0.306 1190 V C 0.107 176.096 176.094 -0.175 0.000 1.045 1190 V CA -0.797 61.493 62.300 -0.017 0.000 0.905 1190 V CB 1.626 33.402 31.823 -0.078 0.000 0.997 1190 V HN 0.481 nan 8.190 nan 0.000 0.436 1191 M N 5.196 124.570 119.600 -0.377 0.000 2.143 1191 M HA 0.412 4.892 4.480 -0.000 0.000 0.348 1191 M C 0.138 176.237 176.300 -0.334 0.000 1.375 1191 M CA 0.157 55.050 55.300 -0.677 0.000 1.124 1191 M CB 0.382 32.534 32.600 -0.746 0.000 1.669 1191 M HN 0.942 nan 8.290 nan 0.000 0.469 1192 T N 2.491 116.882 114.554 -0.272 0.000 2.925 1192 T HA 0.823 5.173 4.350 -0.000 0.000 0.285 1192 T C -0.796 173.838 174.700 -0.110 0.000 1.021 1192 T CA -0.799 61.216 62.100 -0.142 0.000 1.042 1192 T CB 1.032 69.845 68.868 -0.091 0.000 1.037 1192 T HN 0.758 nan 8.240 nan 0.000 0.481 1193 C N 2.373 121.638 119.300 -0.059 0.000 2.481 1193 C HA 0.638 5.098 4.460 -0.000 0.000 0.324 1193 C C -0.095 174.890 174.990 -0.008 0.000 1.170 1193 C CA -0.878 58.119 59.018 -0.035 0.000 1.361 1193 C CB 1.002 28.726 27.740 -0.027 0.000 1.977 1193 C HN 0.877 nan 8.230 nan 0.000 0.459 1194 V N 5.215 125.129 119.914 -0.001 0.000 2.432 1194 V HA 0.446 4.566 4.120 -0.000 0.000 0.275 1194 V C 0.343 176.448 176.094 0.018 0.000 1.043 1194 V CA -0.107 62.202 62.300 0.015 0.000 0.925 1194 V CB 0.987 32.821 31.823 0.019 0.000 0.985 1194 V HN 0.787 nan 8.190 nan 0.000 0.466 1195 I N 1.499 122.085 120.570 0.026 0.000 2.676 1195 I HA 0.574 4.744 4.170 -0.000 0.000 0.309 1195 I C 0.299 176.433 176.117 0.029 0.000 0.990 1195 I CA -0.705 60.610 61.300 0.024 0.000 1.168 1195 I CB 1.269 39.284 38.000 0.025 0.000 1.343 1195 I HN 0.456 nan 8.210 nan 0.000 0.482 1196 N N 5.341 124.054 118.700 0.022 0.000 2.483 1196 N HA 0.124 4.864 4.740 -0.000 0.000 0.264 1196 N C -1.686 173.838 175.510 0.023 0.000 1.197 1196 N CA -1.364 51.699 53.050 0.022 0.000 0.927 1196 N CB 1.100 39.596 38.487 0.015 0.000 1.065 1196 N HN 0.519 nan 8.380 nan 0.000 0.461 1197 P HA 0.000 nan 4.420 nan 0.000 0.244 1197 P C -0.624 176.680 177.300 0.006 0.000 1.211 1197 P CA 0.605 63.719 63.100 0.023 0.000 0.760 1197 P CB 0.301 32.016 31.700 0.026 0.000 0.961 1198 N N -0.339 118.365 118.700 0.006 0.000 2.357 1198 N HA 0.297 5.037 4.740 -0.000 0.000 0.284 1198 N C -0.786 174.725 175.510 0.001 0.000 1.236 1198 N CA -0.763 52.287 53.050 -0.000 0.000 0.774 1198 N CB 1.859 40.346 38.487 -0.001 0.000 1.534 1198 N HN -0.077 nan 8.380 nan 0.000 0.478 1199 M N 2.042 121.641 119.600 -0.002 0.000 2.211 1199 M HA 0.360 4.840 4.480 -0.000 0.000 0.356 1199 M C -0.772 175.528 176.300 0.001 0.000 1.216 1199 M CA 0.002 55.302 55.300 -0.001 0.000 1.134 1199 M CB 0.192 32.789 32.600 -0.004 0.000 1.564 1199 M HN 0.475 nan 8.290 nan 0.000 0.463 1200 L N 1.606 122.830 121.223 0.002 0.000 0.716 1200 L HA -0.177 4.163 4.340 -0.000 0.000 0.364 1200 L C -0.819 176.054 176.870 0.004 0.000 1.004 1200 L CA 0.469 55.311 54.840 0.003 0.000 1.221 1200 L CB -2.377 39.683 42.059 0.001 0.000 0.360 1200 L HN 1.096 nan 8.230 nan 0.000 0.217 1201 N N 0.000 118.703 118.700 0.004 0.000 1.763 1201 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1201 N CA 0.000 nan 53.050 nan 0.000 0.885 1201 N CB 0.000 nan 38.487 nan 0.000 1.341 1201 N HN 0.000 nan 8.380 nan 0.000 0.667