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 2hrd_1_A DATA FIRST_RESID 1003 DATA SEQUENCE KSDVFHLGLT KNDLQGAQLA IVPGDPERVE KIAALMDKPV KLASHREFTS DATA SEQUENCE WRAELDGKAV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPMEFPAVA DFACTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRRFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQQEIPNAE TMKQTESHAV KIVVEAARRL DATA SEQUENCE L 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 1003 K HA 0.000 nan 4.320 nan 0.000 0.191 1003 K C 0.000 176.581 176.600 -0.032 0.000 0.988 1003 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 1003 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 1004 S N 1.678 117.355 115.700 -0.040 0.000 2.562 1004 S HA 0.244 4.721 4.470 0.012 0.000 0.274 1004 S C -0.584 174.002 174.600 -0.023 0.000 1.160 1004 S CA -0.579 57.595 58.200 -0.044 0.000 0.933 1004 S CB 1.182 64.323 63.200 -0.099 0.000 1.100 1004 S HN 0.555 nan 8.310 nan 0.000 0.468 1005 D N 1.586 121.982 120.400 -0.007 0.000 2.347 1005 D HA 0.102 4.750 4.640 0.012 0.000 0.215 1005 D C 0.877 177.191 176.300 0.022 0.000 0.976 1005 D CA 1.164 55.169 54.000 0.009 0.000 0.884 1005 D CB 0.300 41.108 40.800 0.013 0.000 0.915 1005 D HN 0.492 nan 8.370 nan 0.000 0.526 1006 V N -2.992 116.931 119.914 0.015 0.000 3.040 1006 V HA 0.382 4.510 4.120 0.012 0.000 0.312 1006 V C 0.647 176.758 176.094 0.029 0.000 1.115 1006 V CA -1.044 61.282 62.300 0.045 0.000 0.998 1006 V CB 1.748 33.595 31.823 0.040 0.000 1.042 1006 V HN -0.153 nan 8.190 nan 0.000 0.433 1007 F N 1.106 121.005 119.950 -0.086 0.000 2.206 1007 F HA 0.092 4.627 4.527 0.013 0.000 0.298 1007 F C 1.868 177.465 175.800 -0.338 0.000 1.090 1007 F CA 2.380 60.248 58.000 -0.221 0.000 1.323 1007 F CB 0.033 38.864 39.000 -0.282 0.000 1.028 1007 F HN 0.844 nan 8.300 nan 0.000 0.492 1008 H N -1.376 117.645 119.070 -0.081 0.000 2.545 1008 H HA 0.234 4.797 4.556 0.013 0.000 0.283 1008 H C 2.014 177.257 175.328 -0.141 0.000 0.997 1008 H CA 0.953 56.918 56.048 -0.139 0.000 1.269 1008 H CB -0.118 29.578 29.762 -0.110 0.000 1.451 1008 H HN 0.116 nan 8.280 nan 0.000 0.508 1009 L N -0.269 120.926 121.223 -0.047 0.000 2.313 1009 L HA 0.138 4.485 4.340 0.012 0.000 0.214 1009 L C 1.102 178.042 176.870 0.116 0.000 1.119 1009 L CA 0.669 55.522 54.840 0.021 0.000 0.809 1009 L CB -0.289 41.751 42.059 -0.032 0.000 0.933 1009 L HN 0.529 nan 8.230 nan 0.000 0.449 1010 G N 1.366 110.129 108.800 -0.063 0.000 2.272 1010 G HA2 -0.268 3.700 3.960 0.012 0.000 0.280 1010 G HA3 -0.268 3.700 3.960 0.012 0.000 0.280 1010 G C -0.188 174.738 174.900 0.044 0.000 1.067 1010 G CA 0.107 45.157 45.100 -0.083 0.000 0.902 1010 G HN 0.250 nan 8.290 nan 0.000 0.500 1011 L N -0.201 121.033 121.223 0.018 0.000 2.354 1011 L HA 0.852 5.199 4.340 0.012 0.000 0.264 1011 L C 0.680 177.556 176.870 0.010 0.000 1.008 1011 L CA -0.565 54.291 54.840 0.026 0.000 0.819 1011 L CB 2.473 44.555 42.059 0.039 0.000 1.339 1011 L HN 0.375 nan 8.230 nan 0.000 0.420 1012 T N -3.207 111.352 114.554 0.009 0.000 2.942 1012 T HA 0.382 4.740 4.350 0.012 0.000 0.289 1012 T C 0.624 175.329 174.700 0.008 0.000 1.044 1012 T CA -0.902 61.201 62.100 0.005 0.000 1.023 1012 T CB 2.052 70.921 68.868 0.000 0.000 1.123 1012 T HN 0.532 nan 8.240 nan 0.000 0.512 1013 K N 0.534 120.938 120.400 0.007 0.000 2.103 1013 K HA -0.190 4.138 4.320 0.012 0.000 0.207 1013 K C 2.103 178.704 176.600 0.002 0.000 1.048 1013 K CA 1.710 58.001 56.287 0.006 0.000 0.930 1013 K CB -0.379 32.125 32.500 0.007 0.000 0.716 1013 K HN 0.644 nan 8.250 nan 0.000 0.444 1014 N N 1.623 120.324 118.700 0.001 0.000 2.094 1014 N HA -0.193 4.555 4.740 0.012 0.000 0.191 1014 N C 1.201 176.709 175.510 -0.004 0.000 1.023 1014 N CA 1.736 54.785 53.050 -0.002 0.000 0.857 1014 N CB -0.128 38.357 38.487 -0.004 0.000 1.013 1014 N HN 0.102 nan 8.380 nan 0.000 0.426 1015 D N -0.459 119.940 120.400 -0.002 0.000 2.178 1015 D HA -0.111 4.536 4.640 0.012 0.000 0.201 1015 D C 1.653 177.954 176.300 0.001 0.000 0.980 1015 D CA 0.620 54.618 54.000 -0.003 0.000 0.842 1015 D CB -0.136 40.665 40.800 0.001 0.000 0.948 1015 D HN 0.285 nan 8.370 nan 0.000 0.472 1016 L N 0.467 121.692 121.223 0.003 0.000 2.313 1016 L HA -0.014 4.334 4.340 0.012 0.000 0.214 1016 L C 0.804 177.672 176.870 -0.002 0.000 1.119 1016 L CA 0.614 55.455 54.840 0.001 0.000 0.809 1016 L CB -0.295 41.762 42.059 -0.003 0.000 0.933 1016 L HN -0.053 nan 8.230 nan 0.000 0.449 1017 Q N -0.021 119.777 119.800 -0.003 0.000 2.434 1017 Q HA -0.273 4.074 4.340 0.012 0.000 0.299 1017 Q C 1.218 177.215 176.000 -0.006 0.000 1.286 1017 Q CA 0.953 56.754 55.803 -0.004 0.000 0.872 1017 Q CB -2.156 26.580 28.738 -0.002 0.000 1.193 1017 Q HN 0.685 nan 8.270 nan 0.000 0.466 1018 G N -2.008 106.788 108.800 -0.008 0.000 2.176 1018 G HA2 -0.265 3.702 3.960 0.012 0.000 0.253 1018 G HA3 -0.265 3.702 3.960 0.012 0.000 0.253 1018 G C 0.352 175.241 174.900 -0.019 0.000 0.979 1018 G CA 0.353 45.446 45.100 -0.011 0.000 0.641 1018 G HN 1.250 nan 8.290 nan 0.000 0.530 1019 A N -0.260 122.547 122.820 -0.021 0.000 2.565 1019 A HA 0.510 4.838 4.320 0.012 0.000 0.237 1019 A C 1.074 178.624 177.584 -0.057 0.000 1.053 1019 A CA 1.526 53.541 52.037 -0.036 0.000 0.755 1019 A CB 0.168 19.149 19.000 -0.032 0.000 0.980 1019 A HN 0.607 nan 8.150 nan 0.000 0.506 1020 Q N 0.883 120.638 119.800 -0.076 0.000 2.164 1020 Q HA 0.323 4.670 4.340 0.012 0.000 0.226 1020 Q C -0.518 175.377 176.000 -0.174 0.000 0.813 1020 Q CA -0.022 55.719 55.803 -0.104 0.000 0.978 1020 Q CB 0.734 29.432 28.738 -0.068 0.000 1.149 1020 Q HN 0.737 nan 8.270 nan 0.000 0.489 1021 L N 0.709 121.832 121.223 -0.166 0.000 2.365 1021 L HA 0.802 5.149 4.340 0.012 0.000 0.273 1021 L C -1.658 175.085 176.870 -0.211 0.000 1.000 1021 L CA -0.652 54.061 54.840 -0.212 0.000 0.819 1021 L CB 1.679 43.664 42.059 -0.123 0.000 1.284 1021 L HN -0.083 nan 8.230 nan 0.000 0.418 1022 A N 5.738 128.375 122.820 -0.304 0.000 2.355 1022 A HA 0.716 5.044 4.320 0.012 0.000 0.317 1022 A C -0.954 176.603 177.584 -0.045 0.000 1.094 1022 A CA -0.553 51.389 52.037 -0.160 0.000 0.764 1022 A CB 1.034 19.933 19.000 -0.168 0.000 1.230 1022 A HN 0.670 nan 8.150 nan 0.000 0.448 1023 I N 2.571 123.148 120.570 0.012 0.000 2.331 1023 I HA 0.380 4.557 4.170 0.012 0.000 0.292 1023 I C -0.216 175.950 176.117 0.082 0.000 0.998 1023 I CA -0.625 60.700 61.300 0.042 0.000 1.267 1023 I CB 1.768 39.779 38.000 0.017 0.000 1.386 1023 I HN 0.458 nan 8.210 nan 0.000 0.476 1024 V N 5.522 125.500 119.914 0.105 0.000 2.320 1024 V HA 0.498 4.625 4.120 0.012 0.000 0.268 1024 V C -2.573 173.571 176.094 0.083 0.000 1.021 1024 V CA -1.895 60.479 62.300 0.124 0.000 0.813 1024 V CB 0.428 32.362 31.823 0.186 0.000 1.054 1024 V HN 0.457 nan 8.190 nan 0.000 0.444 1025 P HA 0.297 nan 4.420 nan 0.000 0.276 1025 P C 1.022 178.348 177.300 0.043 0.000 1.252 1025 P CA 0.293 63.417 63.100 0.039 0.000 0.802 1025 P CB 1.847 33.557 31.700 0.017 0.000 1.035 1026 G N 0.163 108.978 108.800 0.026 0.000 2.408 1026 G HA2 -0.096 3.871 3.960 0.012 0.000 0.215 1026 G HA3 -0.096 3.871 3.960 0.012 0.000 0.215 1026 G C 0.321 175.219 174.900 -0.002 0.000 1.156 1026 G CA 0.467 45.576 45.100 0.016 0.000 0.793 1026 G HN 0.515 nan 8.290 nan 0.000 0.535 1027 D N 0.217 120.613 120.400 -0.007 0.000 2.280 1027 D HA 0.297 4.945 4.640 0.012 0.000 0.243 1027 D C -1.434 174.859 176.300 -0.013 0.000 1.129 1027 D CA -2.467 51.521 54.000 -0.021 0.000 0.848 1027 D CB 1.973 42.759 40.800 -0.024 0.000 1.107 1027 D HN -0.067 nan 8.370 nan 0.000 0.471 1028 P HA -0.172 nan 4.420 nan 0.000 0.217 1028 P C 0.907 178.208 177.300 0.002 0.000 1.148 1028 P CA 1.225 64.330 63.100 0.008 0.000 0.828 1028 P CB 0.208 31.906 31.700 -0.003 0.000 0.783 1029 E N 0.008 120.198 120.200 -0.017 0.000 2.268 1029 E HA -0.179 4.178 4.350 0.012 0.000 0.195 1029 E C 2.022 178.586 176.600 -0.060 0.000 0.995 1029 E CA 1.067 57.450 56.400 -0.029 0.000 0.836 1029 E CB -0.932 28.752 29.700 -0.027 0.000 0.763 1029 E HN 0.110 nan 8.360 nan 0.000 0.491 1030 R N 0.385 120.851 120.500 -0.057 0.000 2.236 1030 R HA 0.049 4.396 4.340 0.012 0.000 0.208 1030 R C 1.621 177.846 176.300 -0.125 0.000 1.036 1030 R CA 0.648 56.702 56.100 -0.076 0.000 1.001 1030 R CB 0.047 30.319 30.300 -0.045 0.000 0.896 1030 R HN 0.172 nan 8.270 nan 0.000 0.464 1031 V N 0.961 120.799 119.914 -0.126 0.000 2.255 1031 V HA -0.276 3.851 4.120 0.012 0.000 0.247 1031 V C 2.204 178.003 176.094 -0.492 0.000 1.051 1031 V CA 2.265 64.453 62.300 -0.187 0.000 1.018 1031 V CB -0.503 31.295 31.823 -0.041 0.000 0.641 1031 V HN 0.455 nan 8.190 nan 0.000 0.445 1032 E N 0.126 119.923 120.200 -0.673 0.000 2.118 1032 E HA -0.260 4.098 4.350 0.012 0.000 0.195 1032 E C 2.243 178.477 176.600 -0.610 0.000 0.992 1032 E CA 1.422 57.185 56.400 -1.061 0.000 0.804 1032 E CB -0.035 29.239 29.700 -0.710 0.000 0.741 1032 E HN 0.605 nan 8.360 nan 0.000 0.458 1033 K N 0.104 120.298 120.400 -0.345 0.000 2.057 1033 K HA -0.127 4.200 4.320 0.012 0.000 0.207 1033 K C 2.209 178.696 176.600 -0.189 0.000 1.049 1033 K CA 1.467 57.625 56.287 -0.215 0.000 0.931 1033 K CB -0.149 32.269 32.500 -0.135 0.000 0.714 1033 K HN 0.205 nan 8.250 nan 0.000 0.440 1034 I N 1.206 121.666 120.570 -0.184 0.000 2.179 1034 I HA -0.272 3.906 4.170 0.012 0.000 0.242 1034 I C 2.498 178.530 176.117 -0.141 0.000 1.088 1034 I CA 1.191 62.413 61.300 -0.130 0.000 1.357 1034 I CB -0.355 37.588 38.000 -0.095 0.000 1.051 1034 I HN 0.146 nan 8.210 nan 0.000 0.409 1035 A N 0.584 123.268 122.820 -0.227 0.000 2.019 1035 A HA -0.092 4.236 4.320 0.012 0.000 0.219 1035 A C 2.457 179.960 177.584 -0.136 0.000 1.164 1035 A CA 1.569 53.502 52.037 -0.173 0.000 0.644 1035 A CB -0.733 18.108 19.000 -0.266 0.000 0.805 1035 A HN 0.432 nan 8.150 nan 0.000 0.449 1036 A N -0.576 122.127 122.820 -0.195 0.000 2.121 1036 A HA 0.117 4.444 4.320 0.012 0.000 0.218 1036 A C 1.807 179.349 177.584 -0.070 0.000 1.154 1036 A CA 1.002 52.965 52.037 -0.122 0.000 0.679 1036 A CB -0.433 18.483 19.000 -0.140 0.000 0.795 1036 A HN 0.472 nan 8.150 nan 0.000 0.458 1037 L N -1.178 120.003 121.223 -0.070 0.000 2.591 1037 L HA 0.185 4.533 4.340 0.012 0.000 0.228 1037 L C 0.610 177.460 176.870 -0.032 0.000 1.133 1037 L CA -0.078 54.733 54.840 -0.049 0.000 0.880 1037 L CB -0.280 41.747 42.059 -0.053 0.000 1.033 1037 L HN 0.435 nan 8.230 nan 0.000 0.450 1038 M N -1.582 118.003 119.600 -0.024 0.000 2.852 1038 M HA 0.295 4.782 4.480 0.012 0.000 0.301 1038 M C -0.650 175.657 176.300 0.011 0.000 1.229 1038 M CA -0.772 54.525 55.300 -0.005 0.000 0.832 1038 M CB 1.176 33.777 32.600 0.003 0.000 1.726 1038 M HN -0.259 nan 8.290 nan 0.000 0.497 1039 D N 1.199 121.610 120.400 0.018 0.000 2.264 1039 D HA 0.145 4.793 4.640 0.012 0.000 0.250 1039 D C -0.562 175.764 176.300 0.042 0.000 1.113 1039 D CA 0.179 54.193 54.000 0.023 0.000 0.871 1039 D CB 0.603 41.412 40.800 0.015 0.000 1.167 1039 D HN 0.368 nan 8.370 nan 0.000 0.447 1040 K N 2.151 122.579 120.400 0.047 0.000 3.490 1040 K HA -0.120 4.208 4.320 0.012 0.000 0.273 1040 K C -2.295 174.366 176.600 0.101 0.000 0.916 1040 K CA 0.191 56.515 56.287 0.062 0.000 0.718 1040 K CB -1.920 30.604 32.500 0.040 0.000 1.477 1040 K HN 0.515 nan 8.250 nan 0.000 0.452 1041 P HA 0.197 nan 4.420 nan 0.000 0.271 1041 P C -0.123 177.376 177.300 0.331 0.000 1.216 1041 P CA -0.245 63.033 63.100 0.297 0.000 0.776 1041 P CB 1.352 33.253 31.700 0.335 0.000 0.881 1042 V N 2.807 122.855 119.914 0.223 0.000 2.841 1042 V HA 0.327 4.454 4.120 0.012 0.000 0.310 1042 V C -0.230 175.460 176.094 -0.673 0.000 1.090 1042 V CA -1.170 61.019 62.300 -0.184 0.000 0.930 1042 V CB 2.161 33.909 31.823 -0.126 0.000 1.014 1042 V HN 0.514 nan 8.190 nan 0.000 0.425 1043 K N 4.430 123.961 120.400 -1.447 0.000 2.326 1043 K HA 0.375 4.702 4.320 0.012 0.000 0.275 1043 K C 0.193 176.396 176.600 -0.663 0.000 1.018 1043 K CA -0.161 55.138 56.287 -1.646 0.000 0.962 1043 K CB 1.005 32.641 32.500 -1.440 0.000 0.953 1043 K HN 0.756 nan 8.250 nan 0.000 0.475 1044 L N 2.183 123.145 121.223 -0.434 0.000 2.435 1044 L HA 0.366 4.714 4.340 0.012 0.000 0.195 1044 L C 0.382 177.174 176.870 -0.130 0.000 1.072 1044 L CA 0.047 54.773 54.840 -0.190 0.000 0.833 1044 L CB 0.384 42.399 42.059 -0.072 0.000 1.081 1044 L HN 0.739 nan 8.230 nan 0.000 0.485 1045 A N -1.051 121.708 122.820 -0.101 0.000 2.608 1045 A HA 0.703 5.030 4.320 0.012 0.000 0.292 1045 A C -1.208 176.319 177.584 -0.095 0.000 1.066 1045 A CA -0.302 51.687 52.037 -0.080 0.000 0.676 1045 A CB 1.647 20.695 19.000 0.080 0.000 1.277 1045 A HN -0.103 nan 8.150 nan 0.000 0.413 1046 S N 1.270 116.790 115.700 -0.299 0.000 2.776 1046 S HA 0.661 5.138 4.470 0.012 0.000 0.284 1046 S C -1.541 172.764 174.600 -0.492 0.000 1.160 1046 S CA -0.437 57.631 58.200 -0.220 0.000 1.051 1046 S CB 0.572 63.698 63.200 -0.122 0.000 1.037 1046 S HN 0.615 nan 8.310 nan 0.000 0.485 1047 H N 2.332 121.474 119.070 0.121 0.000 2.877 1047 H HA 0.486 5.050 4.556 0.012 0.000 0.347 1047 H C 0.499 175.916 175.328 0.150 0.000 1.042 1047 H CA -0.585 55.537 56.048 0.122 0.000 1.276 1047 H CB 1.293 31.136 29.762 0.134 0.000 1.681 1047 H HN 0.643 nan 8.280 nan 0.000 0.521 1048 R N 0.524 121.122 120.500 0.162 0.000 3.750 1048 R HA -0.233 4.115 4.340 0.012 0.000 0.495 1048 R C 1.107 177.317 176.300 -0.149 0.000 0.241 1048 R CA 1.904 58.010 56.100 0.011 0.000 1.551 1048 R CB -0.713 29.613 30.300 0.042 0.000 0.956 1048 R HN 0.766 nan 8.270 nan 0.000 0.584 1049 E N 2.057 121.977 120.200 -0.467 0.000 2.463 1049 E HA -0.004 4.353 4.350 0.012 0.000 0.191 1049 E C -0.164 176.146 176.600 -0.482 0.000 1.083 1049 E CA 0.689 56.792 56.400 -0.494 0.000 0.872 1049 E CB 0.024 29.398 29.700 -0.542 0.000 0.966 1049 E HN 0.368 nan 8.360 nan 0.000 0.491 1050 F N 1.527 121.525 119.950 0.079 0.000 2.291 1050 F HA 0.300 4.834 4.527 0.011 0.000 0.368 1050 F C 0.154 176.010 175.800 0.093 0.000 1.085 1050 F CA -0.754 57.303 58.000 0.094 0.000 1.165 1050 F CB 1.444 40.518 39.000 0.124 0.000 1.429 1050 F HN -0.309 nan 8.300 nan 0.000 0.503 1051 T N 1.983 116.669 114.554 0.220 0.000 2.795 1051 T HA 0.495 4.852 4.350 0.012 0.000 0.282 1051 T C -0.248 174.606 174.700 0.256 0.000 0.980 1051 T CA -0.722 61.496 62.100 0.197 0.000 1.012 1051 T CB 1.156 70.124 68.868 0.168 0.000 0.936 1051 T HN 0.526 nan 8.240 nan 0.000 0.457 1052 S N 2.183 118.035 115.700 0.253 0.000 2.521 1052 S HA 0.784 5.261 4.470 0.012 0.000 0.295 1052 S C -1.632 173.141 174.600 0.289 0.000 1.098 1052 S CA -1.023 57.333 58.200 0.259 0.000 0.999 1052 S CB 1.263 64.564 63.200 0.168 0.000 1.034 1052 S HN 0.655 nan 8.310 nan 0.000 0.483 1053 W N 1.041 122.359 121.300 0.030 0.000 2.962 1053 W HA 0.674 5.342 4.660 0.012 0.000 0.341 1053 W C 0.098 176.625 176.519 0.012 0.000 1.155 1053 W CA -0.818 56.537 57.345 0.017 0.000 1.165 1053 W CB 1.864 31.331 29.460 0.011 0.000 1.435 1053 W HN 0.778 nan 8.180 nan 0.000 0.546 1054 R N 1.586 122.211 120.500 0.208 0.000 2.637 1054 R HA 0.884 5.231 4.340 0.012 0.000 0.291 1054 R C -0.763 175.631 176.300 0.158 0.000 0.963 1054 R CA -0.356 55.824 56.100 0.133 0.000 0.901 1054 R CB 1.460 31.793 30.300 0.055 0.000 1.160 1054 R HN 0.637 nan 8.270 nan 0.000 0.457 1055 A N 2.874 125.762 122.820 0.113 0.000 2.533 1055 A HA 0.536 4.863 4.320 0.012 0.000 0.293 1055 A C -1.476 176.137 177.584 0.048 0.000 1.228 1055 A CA -0.755 51.337 52.037 0.092 0.000 0.689 1055 A CB 1.697 20.755 19.000 0.098 0.000 1.303 1055 A HN 0.730 nan 8.150 nan 0.000 0.444 1056 E N -0.331 119.890 120.200 0.035 0.000 2.256 1056 E HA 0.632 4.989 4.350 0.012 0.000 0.267 1056 E C -1.688 174.917 176.600 0.009 0.000 0.892 1056 E CA -0.520 55.890 56.400 0.017 0.000 0.775 1056 E CB 2.208 31.916 29.700 0.014 0.000 1.207 1056 E HN 0.458 nan 8.360 nan 0.000 0.420 1057 L N 2.636 123.859 121.223 0.001 0.000 2.372 1057 L HA 0.259 4.607 4.340 0.012 0.000 0.273 1057 L C -0.930 175.936 176.870 -0.007 0.000 0.989 1057 L CA -0.699 54.138 54.840 -0.005 0.000 0.841 1057 L CB 1.434 43.486 42.059 -0.011 0.000 1.225 1057 L HN 0.581 nan 8.230 nan 0.000 0.414 1058 D N 3.787 124.183 120.400 -0.006 0.000 2.829 1058 D HA -0.183 4.465 4.640 0.012 0.000 0.219 1058 D C 1.179 177.476 176.300 -0.005 0.000 1.239 1058 D CA 1.841 55.838 54.000 -0.006 0.000 0.685 1058 D CB -0.408 40.388 40.800 -0.008 0.000 0.950 1058 D HN 1.033 nan 8.370 nan 0.000 0.398 1059 G N -0.568 108.230 108.800 -0.002 0.000 2.225 1059 G HA2 -0.388 3.580 3.960 0.012 0.000 0.254 1059 G HA3 -0.388 3.580 3.960 0.012 0.000 0.254 1059 G C 0.429 175.327 174.900 -0.003 0.000 0.988 1059 G CA 0.590 45.689 45.100 -0.002 0.000 0.625 1059 G HN 0.490 nan 8.290 nan 0.000 0.527 1060 K N 1.051 121.448 120.400 -0.005 0.000 2.159 1060 K HA 0.755 5.082 4.320 0.012 0.000 0.266 1060 K C 0.533 177.129 176.600 -0.006 0.000 0.975 1060 K CA 0.351 56.634 56.287 -0.008 0.000 0.865 1060 K CB 1.701 34.193 32.500 -0.013 0.000 1.087 1060 K HN 0.622 nan 8.250 nan 0.000 0.446 1061 A N 2.255 125.072 122.820 -0.006 0.000 2.425 1061 A HA 0.431 4.758 4.320 0.012 0.000 0.249 1061 A C -0.545 177.034 177.584 -0.008 0.000 1.084 1061 A CA -0.279 51.757 52.037 -0.001 0.000 0.781 1061 A CB 0.324 19.324 19.000 -0.001 0.000 1.019 1061 A HN 0.438 nan 8.150 nan 0.000 0.490 1062 V N 3.827 123.742 119.914 0.002 0.000 2.760 1062 V HA 0.330 4.457 4.120 0.012 0.000 0.309 1062 V C -0.531 175.573 176.094 0.017 0.000 1.077 1062 V CA -0.672 61.624 62.300 -0.007 0.000 0.910 1062 V CB 1.836 33.654 31.823 -0.008 0.000 1.008 1062 V HN 0.748 nan 8.190 nan 0.000 0.424 1063 I N 4.088 124.661 120.570 0.005 0.000 2.385 1063 I HA 0.449 4.626 4.170 0.012 0.000 0.294 1063 I C -0.136 176.016 176.117 0.058 0.000 0.988 1063 I CA -0.404 60.922 61.300 0.043 0.000 1.265 1063 I CB 1.773 39.790 38.000 0.028 0.000 1.388 1063 I HN 0.270 nan 8.210 nan 0.000 0.480 1064 V N 5.645 125.625 119.914 0.109 0.000 2.384 1064 V HA 0.409 4.537 4.120 0.012 0.000 0.287 1064 V C -0.302 175.883 176.094 0.151 0.000 1.020 1064 V CA -0.472 61.890 62.300 0.103 0.000 0.850 1064 V CB 1.933 33.796 31.823 0.068 0.000 0.987 1064 V HN 0.901 nan 8.190 nan 0.000 0.436 1065 C N 5.127 124.513 119.300 0.143 0.000 2.551 1065 C HA 0.677 5.144 4.460 0.012 0.000 0.332 1065 C C 0.535 175.634 174.990 0.181 0.000 1.139 1065 C CA -0.431 58.696 59.018 0.181 0.000 1.328 1065 C CB 1.052 28.901 27.740 0.183 0.000 1.903 1065 C HN 1.047 nan 8.230 nan 0.000 0.459 1066 S N 3.403 119.216 115.700 0.188 0.000 2.585 1066 S HA 0.338 4.816 4.470 0.012 0.000 0.273 1066 S C 0.961 175.707 174.600 0.245 0.000 1.339 1066 S CA 0.429 58.723 58.200 0.156 0.000 1.028 1066 S CB 1.252 64.507 63.200 0.091 0.000 0.906 1066 S HN 1.052 nan 8.310 nan 0.000 0.528 1067 T N -1.487 113.169 114.554 0.170 0.000 3.014 1067 T HA 0.516 4.874 4.350 0.012 0.000 0.250 1067 T C 1.184 175.935 174.700 0.085 0.000 1.060 1067 T CA 0.274 62.505 62.100 0.218 0.000 1.040 1067 T CB -0.912 68.033 68.868 0.128 0.000 0.971 1067 T HN 1.919 nan 8.240 nan 0.000 0.497 1068 G N 1.569 110.347 108.800 -0.036 0.000 2.855 1068 G HA2 -0.134 3.834 3.960 0.012 0.000 0.352 1068 G HA3 -0.134 3.834 3.960 0.012 0.000 0.352 1068 G C -0.543 174.332 174.900 -0.042 0.000 1.415 1068 G CA -0.505 44.531 45.100 -0.106 0.000 0.871 1068 G HN 0.649 nan 8.290 nan 0.000 0.543 1069 I N 2.085 122.624 120.570 -0.052 0.000 2.441 1069 I HA 0.505 4.682 4.170 0.012 0.000 0.287 1069 I C 1.144 177.253 176.117 -0.014 0.000 1.049 1069 I CA 1.211 62.495 61.300 -0.026 0.000 1.381 1069 I CB 0.608 38.587 38.000 -0.036 0.000 1.409 1069 I HN 1.974 nan 8.210 nan 0.000 0.523 1070 G N 3.881 112.681 108.800 0.000 0.000 2.650 1070 G HA2 -0.077 3.891 3.960 0.012 0.000 0.686 1070 G HA3 -0.077 3.891 3.960 0.012 0.000 0.686 1070 G C 0.537 175.441 174.900 0.005 0.000 1.205 1070 G CA -0.494 44.608 45.100 0.003 0.000 0.781 1070 G HN 0.939 nan 8.290 nan 0.000 0.648 1071 G N 0.693 109.493 108.800 0.000 0.000 2.476 1071 G HA2 -0.000 3.967 3.960 0.012 0.000 0.218 1071 G HA3 -0.000 3.967 3.960 0.012 0.000 0.218 1071 G C 0.157 175.058 174.900 0.001 0.000 1.164 1071 G CA 2.213 47.311 45.100 -0.003 0.000 0.768 1071 G HN 0.700 nan 8.290 nan 0.000 0.560 1072 P HA -0.141 nan 4.420 nan 0.000 0.214 1072 P C 2.495 179.818 177.300 0.038 0.000 1.163 1072 P CA 2.524 65.620 63.100 -0.006 0.000 0.889 1072 P CB -0.271 31.422 31.700 -0.013 0.000 0.790 1073 S N -2.114 113.625 115.700 0.065 0.000 2.402 1073 S HA -0.116 4.361 4.470 0.012 0.000 0.229 1073 S C 1.944 176.678 174.600 0.222 0.000 1.021 1073 S CA 1.759 60.066 58.200 0.178 0.000 0.974 1073 S CB -1.961 61.290 63.200 0.085 0.000 0.800 1073 S HN 0.088 nan 8.310 nan 0.000 0.484 1074 T N 3.166 117.783 114.554 0.105 0.000 2.684 1074 T HA -0.139 4.219 4.350 0.012 0.000 0.267 1074 T C 2.348 177.040 174.700 -0.013 0.000 1.036 1074 T CA 2.006 64.137 62.100 0.052 0.000 1.148 1074 T CB -0.816 68.052 68.868 -0.000 0.000 0.863 1074 T HN 0.803 nan 8.240 nan 0.000 0.436 1075 S N 1.270 116.967 115.700 -0.005 0.000 2.399 1075 S HA -0.054 4.423 4.470 0.012 0.000 0.231 1075 S C 2.074 176.670 174.600 -0.007 0.000 1.022 1075 S CA 0.871 59.071 58.200 -0.001 0.000 0.983 1075 S CB -0.783 62.511 63.200 0.157 0.000 0.803 1075 S HN 0.511 nan 8.310 nan 0.000 0.480 1076 I N 2.255 122.809 120.570 -0.027 0.000 2.163 1076 I HA -0.111 4.067 4.170 0.012 0.000 0.240 1076 I C 3.150 179.143 176.117 -0.206 0.000 1.081 1076 I CA 1.118 62.337 61.300 -0.135 0.000 1.353 1076 I CB -0.797 37.035 38.000 -0.279 0.000 1.054 1076 I HN 0.424 nan 8.210 nan 0.000 0.407 1077 A N 0.542 123.237 122.820 -0.209 0.000 1.883 1077 A HA -0.182 4.145 4.320 0.012 0.000 0.217 1077 A C 2.429 179.973 177.584 -0.067 0.000 1.186 1077 A CA 2.100 54.031 52.037 -0.178 0.000 0.624 1077 A CB -1.093 17.937 19.000 0.050 0.000 0.822 1077 A HN 0.249 nan 8.150 nan 0.000 0.444 1078 V N 0.150 119.978 119.914 -0.143 0.000 2.295 1078 V HA -0.243 3.884 4.120 0.012 0.000 0.246 1078 V C 2.635 178.622 176.094 -0.178 0.000 1.049 1078 V CA 2.472 64.558 62.300 -0.356 0.000 1.024 1078 V CB -0.778 30.630 31.823 -0.691 0.000 0.648 1078 V HN 0.779 nan 8.190 nan 0.000 0.447 1079 E N 0.970 121.104 120.200 -0.110 0.000 2.051 1079 E HA -0.246 4.111 4.350 0.012 0.000 0.192 1079 E C 2.074 178.697 176.600 0.039 0.000 0.991 1079 E CA 2.023 58.416 56.400 -0.011 0.000 0.799 1079 E CB -0.315 29.412 29.700 0.046 0.000 0.748 1079 E HN 0.683 nan 8.360 nan 0.000 0.449 1080 E N -0.100 120.112 120.200 0.020 0.000 2.107 1080 E HA -0.095 4.262 4.350 0.012 0.000 0.191 1080 E C 2.292 178.933 176.600 0.068 0.000 0.982 1080 E CA 0.893 57.315 56.400 0.037 0.000 0.809 1080 E CB -0.124 29.577 29.700 0.001 0.000 0.756 1080 E HN 0.304 nan 8.360 nan 0.000 0.459 1081 L N 0.744 122.036 121.223 0.115 0.000 2.046 1081 L HA -0.186 4.161 4.340 0.012 0.000 0.208 1081 L C 2.604 179.597 176.870 0.205 0.000 1.077 1081 L CA 1.017 55.968 54.840 0.185 0.000 0.747 1081 L CB -0.461 41.804 42.059 0.343 0.000 0.896 1081 L HN 0.141 nan 8.230 nan 0.000 0.432 1082 A N -0.448 122.540 122.820 0.280 0.000 1.877 1082 A HA -0.267 4.060 4.320 0.012 0.000 0.216 1082 A C 2.212 179.865 177.584 0.114 0.000 1.186 1082 A CA 1.631 53.803 52.037 0.225 0.000 0.620 1082 A CB -0.522 18.594 19.000 0.192 0.000 0.822 1082 A HN 0.472 nan 8.150 nan 0.000 0.443 1083 Q N -0.587 119.267 119.800 0.090 0.000 2.152 1083 Q HA -0.135 4.212 4.340 0.012 0.000 0.206 1083 Q C 1.890 177.920 176.000 0.050 0.000 0.985 1083 Q CA 1.525 57.366 55.803 0.062 0.000 0.863 1083 Q CB -0.343 28.429 28.738 0.056 0.000 0.904 1083 Q HN 0.686 nan 8.270 nan 0.000 0.422 1084 L N -1.471 119.784 121.223 0.053 0.000 2.478 1084 L HA 0.021 4.369 4.340 0.012 0.000 0.223 1084 L C 1.315 178.198 176.870 0.023 0.000 1.140 1084 L CA 0.733 55.594 54.840 0.035 0.000 0.842 1084 L CB 0.121 42.201 42.059 0.035 0.000 0.953 1084 L HN 0.486 nan 8.230 nan 0.000 0.452 1085 G N -0.878 107.939 108.800 0.028 0.000 2.227 1085 G HA2 -0.157 3.810 3.960 0.012 0.000 0.168 1085 G HA3 -0.157 3.810 3.960 0.012 0.000 0.168 1085 G C 0.206 175.092 174.900 -0.022 0.000 1.006 1085 G CA -0.722 44.383 45.100 0.008 0.000 0.684 1085 G HN 0.022 nan 8.290 nan 0.000 0.489 1086 I N 1.310 121.854 120.570 -0.043 0.000 2.556 1086 I HA 0.310 4.488 4.170 0.012 0.000 0.284 1086 I C 1.279 177.295 176.117 -0.168 0.000 1.114 1086 I CA 0.237 61.415 61.300 -0.203 0.000 1.418 1086 I CB 1.015 38.769 38.000 -0.410 0.000 1.394 1086 I HN 0.081 nan 8.210 nan 0.000 0.552 1087 R N 2.998 123.372 120.500 -0.209 0.000 2.469 1087 R HA 0.200 4.547 4.340 0.012 0.000 0.250 1087 R C -0.183 176.076 176.300 -0.069 0.000 0.909 1087 R CA 0.226 56.292 56.100 -0.056 0.000 1.050 1087 R CB 0.519 30.809 30.300 -0.017 0.000 1.256 1087 R HN 0.534 nan 8.270 nan 0.000 0.550 1088 T N 1.185 115.568 114.554 -0.285 0.000 2.879 1088 T HA 0.590 4.947 4.350 0.012 0.000 0.290 1088 T C -1.038 173.414 174.700 -0.414 0.000 0.993 1088 T CA -0.307 61.687 62.100 -0.177 0.000 0.975 1088 T CB 1.345 70.152 68.868 -0.102 0.000 0.981 1088 T HN -0.171 nan 8.240 nan 0.000 0.439 1089 F N 2.495 122.441 119.950 -0.005 0.000 2.493 1089 F HA 0.578 5.114 4.527 0.015 0.000 0.329 1089 F C -0.315 175.481 175.800 -0.006 0.000 1.126 1089 F CA -1.090 56.907 58.000 -0.006 0.000 0.937 1089 F CB 1.405 40.398 39.000 -0.013 0.000 1.146 1089 F HN 0.222 nan 8.300 nan 0.000 0.442 1090 L N 4.141 125.445 121.223 0.135 0.000 2.316 1090 L HA 0.526 4.873 4.340 0.012 0.000 0.280 1090 L C -0.025 176.897 176.870 0.087 0.000 1.006 1090 L CA -0.710 54.180 54.840 0.083 0.000 0.836 1090 L CB 1.705 43.783 42.059 0.032 0.000 1.221 1090 L HN 0.598 nan 8.230 nan 0.000 0.418 1091 R N 3.194 123.739 120.500 0.076 0.000 2.390 1091 R HA 0.473 4.821 4.340 0.012 0.000 0.291 1091 R C -0.901 175.422 176.300 0.037 0.000 1.070 1091 R CA -0.516 55.619 56.100 0.058 0.000 1.014 1091 R CB 1.126 31.453 30.300 0.043 0.000 1.007 1091 R HN 0.532 nan 8.270 nan 0.000 0.466 1092 I N 4.269 124.859 120.570 0.033 0.000 2.411 1092 I HA 0.508 4.686 4.170 0.012 0.000 0.284 1092 I C -0.630 175.500 176.117 0.021 0.000 1.012 1092 I CA -0.144 61.169 61.300 0.022 0.000 1.119 1092 I CB 1.465 39.473 38.000 0.013 0.000 1.261 1092 I HN 0.732 nan 8.210 nan 0.000 0.448 1093 G N 4.260 113.073 108.800 0.021 0.000 3.013 1093 G HA2 0.724 4.691 3.960 0.012 0.000 0.278 1093 G HA3 0.724 4.691 3.960 0.012 0.000 0.278 1093 G C -0.873 174.041 174.900 0.024 0.000 1.353 1093 G CA -0.399 44.715 45.100 0.022 0.000 1.043 1093 G HN 0.604 nan 8.290 nan 0.000 0.523 1094 T N -2.913 111.659 114.554 0.029 0.000 2.945 1094 T HA 0.736 5.093 4.350 0.012 0.000 0.286 1094 T C -0.353 174.373 174.700 0.044 0.000 1.025 1094 T CA -0.684 61.437 62.100 0.035 0.000 1.039 1094 T CB 2.033 70.924 68.868 0.038 0.000 1.068 1094 T HN 0.777 nan 8.240 nan 0.000 0.497 1095 T N -0.387 114.193 114.554 0.042 0.000 2.889 1095 T HA 0.631 4.989 4.350 0.012 0.000 0.315 1095 T C -0.579 174.142 174.700 0.035 0.000 1.291 1095 T CA -0.460 61.664 62.100 0.040 0.000 1.028 1095 T CB 1.306 70.191 68.868 0.028 0.000 1.235 1095 T HN 1.153 nan 8.240 nan 0.000 0.491 1096 G N 1.814 110.636 108.800 0.036 0.000 2.347 1096 G HA2 0.636 4.604 3.960 0.012 0.000 0.314 1096 G HA3 0.636 4.604 3.960 0.012 0.000 0.314 1096 G C 0.067 174.984 174.900 0.027 0.000 1.126 1096 G CA -0.203 44.915 45.100 0.031 0.000 0.929 1096 G HN 0.989 nan 8.290 nan 0.000 0.441 1097 A N 2.321 125.142 122.820 0.002 0.000 2.425 1097 A HA 0.514 4.841 4.320 0.012 0.000 0.249 1097 A C 1.149 178.713 177.584 -0.034 0.000 1.084 1097 A CA -0.361 51.657 52.037 -0.030 0.000 0.781 1097 A CB 0.226 19.204 19.000 -0.036 0.000 1.019 1097 A HN 1.262 nan 8.150 nan 0.000 0.490 1098 I N -1.927 118.599 120.570 -0.074 0.000 4.154 1098 I HA 0.226 4.403 4.170 0.012 0.000 0.334 1098 I C -0.127 175.951 176.117 -0.065 0.000 1.371 1098 I CA -0.290 60.974 61.300 -0.060 0.000 1.110 1098 I CB 0.179 38.116 38.000 -0.106 0.000 1.085 1098 I HN 0.347 nan 8.210 nan 0.000 0.398 1099 Q N 2.230 121.978 119.800 -0.088 0.000 2.241 1099 Q HA 0.355 4.703 4.340 0.012 0.000 0.254 1099 Q C -1.867 174.057 176.000 -0.127 0.000 0.917 1099 Q CA -1.979 53.765 55.803 -0.098 0.000 0.919 1099 Q CB 1.668 30.337 28.738 -0.114 0.000 1.237 1099 Q HN 0.011 nan 8.270 nan 0.000 0.434 1100 P HA -0.125 nan 4.420 nan 0.000 0.218 1100 P C 0.386 177.444 177.300 -0.404 0.000 1.148 1100 P CA 1.433 64.344 63.100 -0.314 0.000 0.822 1100 P CB 0.320 31.753 31.700 -0.446 0.000 0.784 1101 H N -1.799 117.238 119.070 -0.055 0.000 2.505 1101 H HA 0.292 4.855 4.556 0.013 0.000 0.286 1101 H C 0.513 175.798 175.328 -0.071 0.000 1.072 1101 H CA -0.291 55.731 56.048 -0.043 0.000 1.141 1101 H CB -0.002 29.747 29.762 -0.022 0.000 1.550 1101 H HN 0.205 nan 8.280 nan 0.000 0.547 1102 I N 2.439 122.969 120.570 -0.067 0.000 2.291 1102 I HA 0.055 4.233 4.170 0.012 0.000 0.292 1102 I C -0.022 176.097 176.117 0.003 0.000 1.064 1102 I CA -0.205 61.038 61.300 -0.094 0.000 1.269 1102 I CB 0.279 38.153 38.000 -0.210 0.000 1.418 1102 I HN 0.046 nan 8.210 nan 0.000 0.485 1103 N N 4.404 123.143 118.700 0.064 0.000 2.493 1103 N HA 0.288 5.036 4.740 0.012 0.000 0.275 1103 N C -0.479 175.048 175.510 0.027 0.000 1.186 1103 N CA -0.761 52.314 53.050 0.042 0.000 0.978 1103 N CB 1.366 39.885 38.487 0.052 0.000 1.184 1103 N HN 0.219 nan 8.380 nan 0.000 0.487 1104 V N 1.333 121.254 119.914 0.011 0.000 2.617 1104 V HA 0.130 4.257 4.120 0.012 0.000 0.304 1104 V C 1.453 177.536 176.094 -0.017 0.000 1.040 1104 V CA 1.584 63.885 62.300 0.001 0.000 1.149 1104 V CB 0.033 31.856 31.823 -0.000 0.000 0.914 1104 V HN 1.082 nan 8.190 nan 0.000 0.487 1105 G N 3.753 112.537 108.800 -0.027 0.000 2.234 1105 G HA2 -0.197 3.771 3.960 0.012 0.000 0.235 1105 G HA3 -0.197 3.771 3.960 0.012 0.000 0.235 1105 G C -0.001 174.857 174.900 -0.070 0.000 0.997 1105 G CA 0.055 45.109 45.100 -0.078 0.000 0.623 1105 G HN 0.683 nan 8.290 nan 0.000 0.514 1106 D N 0.270 120.666 120.400 -0.006 0.000 2.378 1106 D HA 0.438 5.086 4.640 0.012 0.000 0.238 1106 D C 0.561 176.890 176.300 0.047 0.000 1.180 1106 D CA 0.267 54.291 54.000 0.040 0.000 0.895 1106 D CB 1.464 42.348 40.800 0.140 0.000 1.192 1106 D HN 0.258 nan 8.370 nan 0.000 0.438 1107 V N 2.495 122.440 119.914 0.051 0.000 2.417 1107 V HA 0.334 4.461 4.120 0.012 0.000 0.291 1107 V C 0.024 176.154 176.094 0.060 0.000 1.024 1107 V CA -0.720 61.611 62.300 0.050 0.000 0.861 1107 V CB 1.266 33.116 31.823 0.046 0.000 0.985 1107 V HN 0.279 nan 8.190 nan 0.000 0.436 1108 L N 5.447 126.704 121.223 0.057 0.000 2.305 1108 L HA 0.595 4.942 4.340 0.012 0.000 0.284 1108 L C -0.644 176.246 176.870 0.033 0.000 1.013 1108 L CA -0.746 54.131 54.840 0.061 0.000 0.819 1108 L CB 1.919 44.009 42.059 0.052 0.000 1.227 1108 L HN 0.337 nan 8.230 nan 0.000 0.417 1109 V N 2.114 122.045 119.914 0.029 0.000 2.370 1109 V HA 0.284 4.411 4.120 0.012 0.000 0.279 1109 V C 0.356 176.456 176.094 0.010 0.000 1.029 1109 V CA -0.342 61.965 62.300 0.012 0.000 0.870 1109 V CB 1.669 33.491 31.823 -0.001 0.000 0.984 1109 V HN 0.720 nan 8.190 nan 0.000 0.451 1110 T N 3.545 118.102 114.554 0.004 0.000 2.743 1110 T HA 0.208 4.565 4.350 0.012 0.000 0.293 1110 T C 1.321 176.022 174.700 0.001 0.000 0.945 1110 T CA 0.134 62.232 62.100 -0.002 0.000 1.030 1110 T CB 1.234 70.097 68.868 -0.008 0.000 0.912 1110 T HN 0.959 nan 8.240 nan 0.000 0.483 1111 T N 0.807 115.364 114.554 0.003 0.000 2.937 1111 T HA 0.458 4.816 4.350 0.012 0.000 0.260 1111 T C 0.752 175.457 174.700 0.009 0.000 1.051 1111 T CA 0.307 62.415 62.100 0.013 0.000 1.141 1111 T CB 0.146 69.026 68.868 0.020 0.000 0.879 1111 T HN 0.760 nan 8.240 nan 0.000 0.459 1112 A N -0.011 122.805 122.820 -0.006 0.000 2.601 1112 A HA 0.675 5.002 4.320 0.012 0.000 0.291 1112 A C -1.074 176.488 177.584 -0.036 0.000 1.075 1112 A CA -0.867 51.162 52.037 -0.013 0.000 0.671 1112 A CB 1.238 20.229 19.000 -0.015 0.000 1.277 1112 A HN 0.222 nan 8.150 nan 0.000 0.417 1113 S N -0.280 115.397 115.700 -0.039 0.000 2.536 1113 S HA 0.591 5.069 4.470 0.012 0.000 0.298 1113 S C -0.373 174.168 174.600 -0.098 0.000 1.083 1113 S CA -0.585 57.572 58.200 -0.073 0.000 0.995 1113 S CB 1.695 64.864 63.200 -0.052 0.000 1.058 1113 S HN 0.900 nan 8.310 nan 0.000 0.488 1114 V N 3.216 123.016 119.914 -0.189 0.000 2.479 1114 V HA 0.150 4.278 4.120 0.012 0.000 0.281 1114 V C 0.640 176.642 176.094 -0.154 0.000 1.031 1114 V CA 0.039 62.184 62.300 -0.259 0.000 1.038 1114 V CB -0.200 31.249 31.823 -0.623 0.000 0.981 1114 V HN 0.698 nan 8.190 nan 0.000 0.478 1115 R N 5.359 125.823 120.500 -0.061 0.000 2.893 1115 R HA 0.297 4.644 4.340 0.012 0.000 0.243 1115 R C 0.090 176.424 176.300 0.056 0.000 1.481 1115 R CA -0.104 56.003 56.100 0.013 0.000 1.250 1115 R CB -0.022 30.311 30.300 0.055 0.000 1.213 1115 R HN 0.671 nan 8.270 nan 0.000 0.609 1116 L N 2.072 123.333 121.223 0.062 0.000 2.851 1116 L HA 0.127 4.475 4.340 0.012 0.000 0.237 1116 L C 0.285 177.243 176.870 0.147 0.000 1.257 1116 L CA -0.227 54.720 54.840 0.179 0.000 1.061 1116 L CB -0.667 41.539 42.059 0.245 0.000 1.372 1116 L HN 0.503 nan 8.230 nan 0.000 0.493 1117 D N -1.402 119.059 120.400 0.101 0.000 2.525 1117 D HA 0.309 4.956 4.640 0.012 0.000 0.249 1117 D C 0.716 177.068 176.300 0.086 0.000 1.072 1117 D CA -0.388 53.657 54.000 0.075 0.000 1.067 1117 D CB 1.963 42.790 40.800 0.044 0.000 1.282 1117 D HN -0.070 nan 8.370 nan 0.000 0.587 1118 G N -1.108 107.726 108.800 0.058 0.000 2.724 1118 G HA2 0.233 4.200 3.960 0.012 0.000 0.205 1118 G HA3 0.233 4.200 3.960 0.012 0.000 0.205 1118 G C 1.266 176.174 174.900 0.013 0.000 1.112 1118 G CA 0.579 45.718 45.100 0.065 0.000 0.793 1118 G HN 0.611 nan 8.290 nan 0.000 0.526 1119 A N 1.747 124.522 122.820 -0.075 0.000 1.969 1119 A HA 0.020 4.348 4.320 0.012 0.000 0.218 1119 A C 2.669 180.336 177.584 0.138 0.000 1.169 1119 A CA 2.275 54.215 52.037 -0.161 0.000 0.635 1119 A CB -0.651 18.303 19.000 -0.077 0.000 0.810 1119 A HN 0.694 nan 8.150 nan 0.000 0.445 1120 S N 0.416 116.211 115.700 0.160 0.000 2.383 1120 S HA -0.154 4.324 4.470 0.012 0.000 0.229 1120 S C 1.735 176.484 174.600 0.247 0.000 1.030 1120 S CA 1.567 59.898 58.200 0.219 0.000 1.002 1120 S CB -0.808 62.470 63.200 0.129 0.000 0.829 1120 S HN 0.459 nan 8.310 nan 0.000 0.467 1121 L N 0.815 122.165 121.223 0.212 0.000 2.362 1121 L HA -0.016 4.331 4.340 0.012 0.000 0.219 1121 L C 2.307 179.269 176.870 0.154 0.000 1.134 1121 L CA 1.089 56.038 54.840 0.181 0.000 0.807 1121 L CB -0.715 41.448 42.059 0.173 0.000 0.927 1121 L HN 0.509 nan 8.230 nan 0.000 0.447 1122 H N -1.806 117.216 119.070 -0.080 0.000 2.547 1122 H HA 0.019 4.582 4.556 0.011 0.000 0.266 1122 H C 1.199 176.148 175.328 -0.633 0.000 0.988 1122 H CA 0.545 56.391 56.048 -0.338 0.000 1.147 1122 H CB 0.407 29.912 29.762 -0.429 0.000 1.365 1122 H HN 0.358 nan 8.280 nan 0.000 0.589 1123 F N -0.406 119.560 119.950 0.027 0.000 2.699 1123 F HA 0.433 4.967 4.527 0.011 0.000 0.295 1123 F C 0.786 176.486 175.800 -0.168 0.000 1.052 1123 F CA -0.034 57.920 58.000 -0.075 0.000 1.239 1123 F CB 1.107 40.047 39.000 -0.099 0.000 1.018 1123 F HN -0.037 nan 8.300 nan 0.000 0.627 1124 A N 0.487 123.315 122.820 0.014 0.000 2.589 1124 A HA 0.618 4.946 4.320 0.012 0.000 0.296 1124 A C -2.827 174.772 177.584 0.025 0.000 1.062 1124 A CA -1.384 50.589 52.037 -0.106 0.000 0.686 1124 A CB 0.705 19.427 19.000 -0.464 0.000 1.282 1124 A HN -0.179 nan 8.150 nan 0.000 0.404 1125 P HA 0.133 nan 4.420 nan 0.000 0.272 1125 P C 0.872 178.251 177.300 0.131 0.000 1.240 1125 P CA -0.247 62.901 63.100 0.080 0.000 0.791 1125 P CB 0.465 32.208 31.700 0.072 0.000 0.978 1126 M N 1.245 120.911 119.600 0.109 0.000 2.195 1126 M HA -0.194 4.293 4.480 0.012 0.000 0.260 1126 M C 1.492 177.869 176.300 0.127 0.000 1.066 1126 M CA 1.959 57.328 55.300 0.115 0.000 1.089 1126 M CB -1.271 31.382 32.600 0.088 0.000 1.377 1126 M HN 0.293 nan 8.290 nan 0.000 0.411 1127 E N -0.728 119.545 120.200 0.122 0.000 2.209 1127 E HA -0.104 4.254 4.350 0.012 0.000 0.196 1127 E C 0.282 176.954 176.600 0.121 0.000 0.993 1127 E CA 0.663 57.125 56.400 0.103 0.000 0.819 1127 E CB -0.499 29.255 29.700 0.089 0.000 0.745 1127 E HN 0.504 nan 8.360 nan 0.000 0.477 1128 F N 2.291 122.261 119.950 0.033 0.000 2.484 1128 F HA 0.157 4.688 4.527 0.006 0.000 0.360 1128 F C -2.012 173.805 175.800 0.028 0.000 1.101 1128 F CA -2.838 55.181 58.000 0.033 0.000 1.251 1128 F CB 0.584 39.610 39.000 0.043 0.000 1.132 1128 F HN -0.128 nan 8.300 nan 0.000 0.570 1129 P HA 0.156 nan 4.420 nan 0.000 0.281 1129 P C -1.210 176.123 177.300 0.056 0.000 1.252 1129 P CA -0.392 62.631 63.100 -0.129 0.000 0.778 1129 P CB 1.216 32.770 31.700 -0.244 0.000 0.895 1130 A N 4.098 126.977 122.820 0.098 0.000 3.048 1130 A HA 0.238 4.565 4.320 0.012 0.000 0.264 1130 A C 0.323 177.937 177.584 0.049 0.000 1.796 1130 A CA -0.251 51.849 52.037 0.104 0.000 1.445 1130 A CB -1.028 18.009 19.000 0.062 0.000 1.074 1130 A HN 0.473 nan 8.150 nan 0.000 0.621 1131 V N 1.641 121.586 119.914 0.051 0.000 2.532 1131 V HA 0.702 4.829 4.120 0.012 0.000 0.295 1131 V C 0.646 176.769 176.094 0.048 0.000 1.041 1131 V CA -0.216 62.098 62.300 0.024 0.000 0.926 1131 V CB 1.398 33.212 31.823 -0.015 0.000 0.992 1131 V HN 0.892 nan 8.190 nan 0.000 0.457 1132 A N 4.240 127.085 122.820 0.041 0.000 2.332 1132 A HA 0.400 4.728 4.320 0.012 0.000 0.258 1132 A C 0.038 177.665 177.584 0.072 0.000 1.087 1132 A CA -0.178 51.888 52.037 0.048 0.000 0.802 1132 A CB 0.177 19.197 19.000 0.032 0.000 1.042 1132 A HN 1.033 nan 8.150 nan 0.000 0.489 1133 D N -0.179 120.266 120.400 0.075 0.000 2.389 1133 D HA 0.143 4.791 4.640 0.012 0.000 0.247 1133 D C 0.677 177.044 176.300 0.112 0.000 1.128 1133 D CA -0.097 53.964 54.000 0.101 0.000 0.884 1133 D CB 0.197 41.049 40.800 0.087 0.000 1.194 1133 D HN 0.375 nan 8.370 nan 0.000 0.441 1134 F N 3.993 123.952 119.950 0.015 0.000 2.102 1134 F HA -0.098 4.436 4.527 0.012 0.000 0.298 1134 F C 2.010 177.816 175.800 0.009 0.000 1.105 1134 F CA 1.795 59.800 58.000 0.009 0.000 1.239 1134 F CB -0.394 38.609 39.000 0.006 0.000 0.991 1134 F HN 0.482 nan 8.300 nan 0.000 0.474 1135 A N -0.565 122.237 122.820 -0.029 0.000 1.902 1135 A HA -0.194 4.134 4.320 0.012 0.000 0.217 1135 A C 2.349 179.844 177.584 -0.148 0.000 1.181 1135 A CA 1.738 53.698 52.037 -0.128 0.000 0.623 1135 A CB -1.659 17.352 19.000 0.018 0.000 0.818 1135 A HN 0.574 nan 8.150 nan 0.000 0.443 1136 C N -1.138 118.118 119.300 -0.073 0.000 2.446 1136 C HA -0.068 4.400 4.460 0.012 0.000 0.277 1136 C C 3.053 177.989 174.990 -0.090 0.000 1.275 1136 C CA 1.533 60.518 59.018 -0.055 0.000 1.727 1136 C CB -1.460 26.278 27.740 -0.003 0.000 2.010 1136 C HN 0.648 nan 8.230 nan 0.000 0.486 1137 T N 0.514 114.999 114.554 -0.116 0.000 2.746 1137 T HA -0.155 4.202 4.350 0.012 0.000 0.267 1137 T C 1.805 176.392 174.700 -0.188 0.000 1.039 1137 T CA 2.105 64.132 62.100 -0.121 0.000 1.142 1137 T CB -0.553 68.261 68.868 -0.089 0.000 0.866 1137 T HN 0.581 nan 8.240 nan 0.000 0.444 1138 T N 2.152 116.499 114.554 -0.344 0.000 2.684 1138 T HA -0.112 4.245 4.350 0.012 0.000 0.267 1138 T C 2.400 176.986 174.700 -0.191 0.000 1.036 1138 T CA 1.359 63.249 62.100 -0.350 0.000 1.148 1138 T CB -0.641 67.887 68.868 -0.567 0.000 0.863 1138 T HN 0.450 nan 8.240 nan 0.000 0.436 1139 A N 0.934 123.660 122.820 -0.157 0.000 1.908 1139 A HA -0.009 4.318 4.320 0.012 0.000 0.218 1139 A C 2.322 179.862 177.584 -0.074 0.000 1.181 1139 A CA 1.286 53.265 52.037 -0.096 0.000 0.627 1139 A CB -0.838 18.117 19.000 -0.075 0.000 0.818 1139 A HN 0.483 nan 8.150 nan 0.000 0.445 1140 L N -0.775 120.405 121.223 -0.072 0.000 2.056 1140 L HA -0.145 4.202 4.340 0.012 0.000 0.207 1140 L C 2.541 179.381 176.870 -0.050 0.000 1.078 1140 L CA 1.001 55.811 54.840 -0.050 0.000 0.749 1140 L CB -0.515 41.521 42.059 -0.038 0.000 0.901 1140 L HN 0.241 nan 8.230 nan 0.000 0.433 1141 V N -0.507 119.369 119.914 -0.064 0.000 2.295 1141 V HA -0.240 3.888 4.120 0.012 0.000 0.246 1141 V C 2.550 178.613 176.094 -0.052 0.000 1.049 1141 V CA 1.614 63.880 62.300 -0.057 0.000 1.024 1141 V CB -0.438 31.346 31.823 -0.066 0.000 0.648 1141 V HN 0.414 nan 8.190 nan 0.000 0.447 1142 E N 0.222 120.386 120.200 -0.061 0.000 2.106 1142 E HA -0.133 4.225 4.350 0.012 0.000 0.192 1142 E C 2.349 178.923 176.600 -0.043 0.000 0.984 1142 E CA 1.422 57.792 56.400 -0.050 0.000 0.806 1142 E CB -0.549 29.119 29.700 -0.054 0.000 0.750 1142 E HN 0.565 nan 8.360 nan 0.000 0.458 1143 A N 1.472 124.266 122.820 -0.044 0.000 1.902 1143 A HA -0.101 4.226 4.320 0.012 0.000 0.217 1143 A C 2.427 179.989 177.584 -0.036 0.000 1.181 1143 A CA 2.025 54.038 52.037 -0.039 0.000 0.623 1143 A CB -0.576 18.401 19.000 -0.038 0.000 0.818 1143 A HN 0.263 nan 8.150 nan 0.000 0.443 1144 A N -0.104 122.697 122.820 -0.032 0.000 1.940 1144 A HA -0.195 4.133 4.320 0.012 0.000 0.219 1144 A C 2.106 179.675 177.584 -0.026 0.000 1.176 1144 A CA 1.902 53.925 52.037 -0.024 0.000 0.631 1144 A CB -0.424 18.562 19.000 -0.024 0.000 0.814 1144 A HN 0.569 nan 8.150 nan 0.000 0.446 1145 K N -0.603 119.778 120.400 -0.031 0.000 2.097 1145 K HA -0.068 4.260 4.320 0.012 0.000 0.205 1145 K C 2.394 178.977 176.600 -0.028 0.000 1.050 1145 K CA 1.182 57.451 56.287 -0.029 0.000 0.938 1145 K CB -0.193 32.289 32.500 -0.029 0.000 0.718 1145 K HN 0.436 nan 8.250 nan 0.000 0.442 1146 S N 0.862 116.542 115.700 -0.033 0.000 2.382 1146 S HA -0.115 4.363 4.470 0.012 0.000 0.228 1146 S C 1.853 176.427 174.600 -0.043 0.000 1.027 1146 S CA 1.036 59.215 58.200 -0.035 0.000 0.991 1146 S CB -0.039 63.139 63.200 -0.037 0.000 0.823 1146 S HN 0.113 nan 8.310 nan 0.000 0.469 1147 I N 0.839 121.378 120.570 -0.052 0.000 2.584 1147 I HA 0.227 4.404 4.170 0.012 0.000 0.255 1147 I C 1.796 177.875 176.117 -0.063 0.000 1.145 1147 I CA 1.054 62.305 61.300 -0.081 0.000 1.462 1147 I CB -0.402 37.532 38.000 -0.110 0.000 1.102 1147 I HN 0.499 nan 8.210 nan 0.000 0.433 1148 G N 0.416 109.202 108.800 -0.024 0.000 2.130 1148 G HA2 -0.109 3.858 3.960 0.012 0.000 0.216 1148 G HA3 -0.109 3.858 3.960 0.012 0.000 0.216 1148 G C 0.420 175.348 174.900 0.047 0.000 0.999 1148 G CA -0.057 45.045 45.100 0.003 0.000 0.686 1148 G HN 0.652 nan 8.290 nan 0.000 0.515 1149 A N -0.003 122.859 122.820 0.070 0.000 2.351 1149 A HA 0.733 5.060 4.320 0.012 0.000 0.257 1149 A C 0.857 178.454 177.584 0.022 0.000 1.087 1149 A CA 0.733 52.849 52.037 0.132 0.000 0.798 1149 A CB 0.413 19.526 19.000 0.188 0.000 1.033 1149 A HN 0.842 nan 8.150 nan 0.000 0.488 1150 T N 2.723 117.274 114.554 -0.006 0.000 2.769 1150 T HA 0.400 4.757 4.350 0.012 0.000 0.293 1150 T C 0.059 174.677 174.700 -0.138 0.000 0.931 1150 T CA 0.655 62.705 62.100 -0.082 0.000 1.139 1150 T CB -0.168 68.668 68.868 -0.053 0.000 0.881 1150 T HN 0.625 nan 8.240 nan 0.000 0.532 1151 T N 4.605 119.007 114.554 -0.254 0.000 2.861 1151 T HA 0.413 4.771 4.350 0.012 0.000 0.287 1151 T C -0.672 173.768 174.700 -0.433 0.000 1.003 1151 T CA -0.806 61.163 62.100 -0.218 0.000 0.977 1151 T CB 1.050 69.858 68.868 -0.101 0.000 0.996 1151 T HN 0.545 nan 8.240 nan 0.000 0.448 1152 H N 0.727 119.800 119.070 0.005 0.000 2.572 1152 H HA 0.636 5.200 4.556 0.013 0.000 0.359 1152 H C -1.012 174.315 175.328 -0.002 0.000 1.134 1152 H CA -0.611 55.439 56.048 0.003 0.000 1.187 1152 H CB 2.067 31.832 29.762 0.004 0.000 1.597 1152 H HN 0.273 nan 8.280 nan 0.000 0.524 1153 V N 1.647 121.628 119.914 0.112 0.000 2.540 1153 V HA 0.709 4.837 4.120 0.012 0.000 0.302 1153 V C 0.464 176.588 176.094 0.051 0.000 1.035 1153 V CA -0.172 62.162 62.300 0.056 0.000 0.873 1153 V CB 1.457 33.296 31.823 0.028 0.000 0.992 1153 V HN 1.115 nan 8.190 nan 0.000 0.428 1154 G N 3.121 111.938 108.800 0.029 0.000 2.399 1154 G HA2 0.359 4.327 3.960 0.012 0.000 0.256 1154 G HA3 0.359 4.327 3.960 0.012 0.000 0.256 1154 G C -1.435 173.460 174.900 -0.009 0.000 1.236 1154 G CA -0.377 44.731 45.100 0.014 0.000 0.914 1154 G HN 0.533 nan 8.290 nan 0.000 0.482 1155 V N 0.831 120.730 119.914 -0.025 0.000 2.607 1155 V HA 0.650 4.778 4.120 0.012 0.000 0.289 1155 V C 0.289 176.330 176.094 -0.090 0.000 1.053 1155 V CA 0.018 62.285 62.300 -0.054 0.000 0.996 1155 V CB 1.333 33.122 31.823 -0.057 0.000 0.995 1155 V HN 0.792 nan 8.190 nan 0.000 0.476 1156 T N 3.430 117.917 114.554 -0.111 0.000 2.863 1156 T HA 0.648 5.005 4.350 0.012 0.000 0.285 1156 T C -0.156 174.417 174.700 -0.211 0.000 1.009 1156 T CA -0.310 61.706 62.100 -0.140 0.000 0.989 1156 T CB 1.668 70.488 68.868 -0.080 0.000 1.004 1156 T HN 0.902 nan 8.240 nan 0.000 0.455 1157 A N 2.201 124.843 122.820 -0.296 0.000 2.269 1157 A HA 0.624 4.951 4.320 0.012 0.000 0.302 1157 A C 0.353 177.882 177.584 -0.091 0.000 1.266 1157 A CA -0.438 51.389 52.037 -0.351 0.000 0.894 1157 A CB 0.347 18.970 19.000 -0.629 0.000 1.147 1157 A HN 0.628 nan 8.150 nan 0.000 0.537 1158 S N 2.173 117.825 115.700 -0.080 0.000 2.520 1158 S HA 0.515 4.993 4.470 0.012 0.000 0.324 1158 S C -0.128 174.476 174.600 0.007 0.000 1.069 1158 S CA -0.334 57.857 58.200 -0.015 0.000 1.121 1158 S CB 0.366 63.552 63.200 -0.024 0.000 0.971 1158 S HN 0.925 nan 8.310 nan 0.000 0.463 1159 S N 3.285 118.988 115.700 0.006 0.000 2.475 1159 S HA 0.354 4.832 4.470 0.012 0.000 0.298 1159 S C 0.438 175.015 174.600 -0.040 0.000 1.119 1159 S CA -0.628 57.551 58.200 -0.035 0.000 1.085 1159 S CB 1.163 64.271 63.200 -0.154 0.000 1.028 1159 S HN 0.717 nan 8.310 nan 0.000 0.489 1160 D N 2.053 122.439 120.400 -0.022 0.000 2.371 1160 D HA 0.085 4.733 4.640 0.012 0.000 0.221 1160 D C 0.771 177.055 176.300 -0.027 0.000 0.986 1160 D CA 0.881 54.876 54.000 -0.008 0.000 0.899 1160 D CB 0.165 40.981 40.800 0.025 0.000 0.902 1160 D HN 0.710 nan 8.370 nan 0.000 0.530 1161 T N -3.985 110.515 114.554 -0.090 0.000 2.907 1161 T HA 0.292 4.650 4.350 0.012 0.000 0.292 1161 T C 0.550 175.177 174.700 -0.122 0.000 1.043 1161 T CA -0.891 61.169 62.100 -0.068 0.000 1.003 1161 T CB 1.258 70.079 68.868 -0.077 0.000 1.084 1161 T HN -0.114 nan 8.240 nan 0.000 0.483 1162 F N 0.175 119.982 119.950 -0.238 0.000 2.335 1162 F HA 0.170 4.705 4.527 0.012 0.000 0.296 1162 F C 0.957 176.402 175.800 -0.593 0.000 1.091 1162 F CA 0.818 58.549 58.000 -0.448 0.000 1.399 1162 F CB -0.015 38.642 39.000 -0.572 0.000 1.067 1162 F HN 0.689 nan 8.300 nan 0.000 0.520 1163 Y N 0.361 120.610 120.300 -0.084 0.000 2.435 1163 Y HA 0.156 4.712 4.550 0.011 0.000 0.251 1163 Y C -0.539 175.180 175.900 -0.302 0.000 1.077 1163 Y CA 0.256 58.263 58.100 -0.154 0.000 1.243 1163 Y CB -1.833 36.623 38.460 -0.007 0.000 1.107 1163 Y HN -0.248 nan 8.280 nan 0.000 0.496 1164 P HA -0.076 nan 4.420 nan 0.000 0.219 1164 P C 1.434 178.438 177.300 -0.493 0.000 1.150 1164 P CA 2.108 65.067 63.100 -0.235 0.000 0.814 1164 P CB -0.196 31.438 31.700 -0.110 0.000 0.787 1165 G N -0.070 108.297 108.800 -0.721 0.000 2.559 1165 G HA2 -0.183 3.784 3.960 0.012 0.000 0.216 1165 G HA3 -0.183 3.784 3.960 0.012 0.000 0.216 1165 G C 1.319 175.708 174.900 -0.852 0.000 1.126 1165 G CA 0.250 44.555 45.100 -1.325 0.000 0.778 1165 G HN 0.371 nan 8.290 nan 0.000 0.543 1166 Q N -0.569 118.761 119.800 -0.782 0.000 2.172 1166 Q HA 0.199 4.546 4.340 0.012 0.000 0.217 1166 Q C 0.046 175.698 176.000 -0.580 0.000 0.832 1166 Q CA -0.301 54.806 55.803 -1.160 0.000 1.010 1166 Q CB 0.515 28.441 28.738 -1.354 0.000 1.133 1166 Q HN 0.558 nan 8.270 nan 0.000 0.489 1167 E N 1.691 121.678 120.200 -0.354 0.000 2.328 1167 E HA -0.239 4.119 4.350 0.012 0.000 0.233 1167 E C -0.835 175.585 176.600 -0.300 0.000 1.219 1167 E CA 0.185 56.428 56.400 -0.262 0.000 0.717 1167 E CB -0.334 29.369 29.700 0.005 0.000 1.210 1167 E HN 0.347 nan 8.360 nan 0.000 0.381 1168 R N -0.156 120.156 120.500 -0.315 0.000 2.340 1168 R HA 0.166 4.513 4.340 0.012 0.000 0.300 1168 R C 0.391 176.563 176.300 -0.213 0.000 1.069 1168 R CA -0.004 56.007 56.100 -0.149 0.000 0.984 1168 R CB 0.440 30.709 30.300 -0.051 0.000 1.003 1168 R HN 0.212 nan 8.270 nan 0.000 0.459 1169 Y N -0.612 119.720 120.300 0.055 0.000 2.462 1169 Y HA 0.050 4.607 4.550 0.012 0.000 0.253 1169 Y C 0.683 176.608 175.900 0.042 0.000 1.095 1169 Y CA -0.105 58.021 58.100 0.042 0.000 1.283 1169 Y CB 0.691 39.166 38.460 0.025 0.000 1.138 1169 Y HN 0.475 nan 8.280 nan 0.000 0.522 1170 D N 1.786 122.300 120.400 0.190 0.000 2.608 1170 D HA 0.092 4.739 4.640 0.012 0.000 0.224 1170 D C -0.069 176.284 176.300 0.089 0.000 1.123 1170 D CA 0.359 54.439 54.000 0.133 0.000 1.030 1170 D CB -0.087 40.791 40.800 0.130 0.000 1.093 1170 D HN 0.259 nan 8.370 nan 0.000 0.497 1171 T N -2.198 112.379 114.554 0.039 0.000 2.864 1171 T HA 0.164 4.521 4.350 0.012 0.000 0.289 1171 T C 1.116 175.813 174.700 -0.005 0.000 1.082 1171 T CA -0.825 61.247 62.100 -0.046 0.000 1.009 1171 T CB 0.777 69.599 68.868 -0.077 0.000 1.234 1171 T HN 0.149 nan 8.240 nan 0.000 0.526 1172 Y N 1.620 121.847 120.300 -0.121 0.000 2.081 1172 Y HA -0.219 4.338 4.550 0.011 0.000 0.280 1172 Y C 2.751 178.629 175.900 -0.037 0.000 1.163 1172 Y CA 2.881 60.936 58.100 -0.075 0.000 1.135 1172 Y CB -0.337 38.070 38.460 -0.089 0.000 0.970 1172 Y HN 0.764 nan 8.280 nan 0.000 0.498 1173 S N -1.047 114.561 115.700 -0.153 0.000 2.446 1173 S HA 0.127 4.605 4.470 0.012 0.000 0.225 1173 S C 1.848 176.385 174.600 -0.106 0.000 1.016 1173 S CA 0.611 58.690 58.200 -0.203 0.000 0.943 1173 S CB -0.478 62.704 63.200 -0.030 0.000 0.786 1173 S HN 1.018 nan 8.310 nan 0.000 0.508 1174 G N 1.453 110.237 108.800 -0.028 0.000 2.166 1174 G HA2 -0.280 3.688 3.960 0.012 0.000 0.260 1174 G HA3 -0.280 3.688 3.960 0.012 0.000 0.260 1174 G C 0.095 175.090 174.900 0.158 0.000 0.986 1174 G CA 0.475 45.615 45.100 0.068 0.000 0.683 1174 G HN 0.635 nan 8.290 nan 0.000 0.527 1175 R N -1.232 119.322 120.500 0.090 0.000 2.778 1175 R HA 0.699 5.047 4.340 0.012 0.000 0.277 1175 R C -0.845 175.474 176.300 0.032 0.000 0.977 1175 R CA -0.832 55.337 56.100 0.115 0.000 0.950 1175 R CB 2.513 32.853 30.300 0.067 0.000 1.165 1175 R HN 0.085 nan 8.270 nan 0.000 0.474 1176 V N 2.217 122.164 119.914 0.055 0.000 2.531 1176 V HA 0.171 4.298 4.120 0.012 0.000 0.301 1176 V C 0.072 176.221 176.094 0.091 0.000 1.034 1176 V CA -0.862 61.429 62.300 -0.015 0.000 0.865 1176 V CB 2.026 33.731 31.823 -0.197 0.000 0.995 1176 V HN 0.538 nan 8.190 nan 0.000 0.424 1177 V N 5.870 125.854 119.914 0.116 0.000 2.928 1177 V HA 0.020 4.148 4.120 0.012 0.000 0.307 1177 V C 1.880 178.038 176.094 0.107 0.000 1.105 1177 V CA 0.870 63.242 62.300 0.120 0.000 1.223 1177 V CB 0.843 32.755 31.823 0.148 0.000 0.930 1177 V HN 0.980 nan 8.190 nan 0.000 0.499 1178 R N 3.729 124.263 120.500 0.057 0.000 2.134 1178 R HA -0.234 4.113 4.340 0.012 0.000 0.248 1178 R C 2.320 178.604 176.300 -0.027 0.000 1.143 1178 R CA 2.582 58.695 56.100 0.022 0.000 0.957 1178 R CB -0.368 29.934 30.300 0.004 0.000 0.867 1178 R HN 0.842 nan 8.270 nan 0.000 0.441 1179 R N -0.635 119.809 120.500 -0.092 0.000 2.117 1179 R HA -0.176 4.172 4.340 0.012 0.000 0.243 1179 R C 1.304 177.361 176.300 -0.406 0.000 1.143 1179 R CA 2.024 57.946 56.100 -0.295 0.000 0.968 1179 R CB -0.189 29.837 30.300 -0.457 0.000 0.863 1179 R HN 0.325 nan 8.270 nan 0.000 0.444 1180 F N 0.408 120.375 119.950 0.028 0.000 2.695 1180 F HA 0.257 4.798 4.527 0.024 0.000 0.303 1180 F C 0.283 176.085 175.800 0.004 0.000 1.091 1180 F CA -0.405 57.610 58.000 0.025 0.000 1.300 1180 F CB 0.479 39.497 39.000 0.030 0.000 1.071 1180 F HN -0.293 nan 8.300 nan 0.000 0.578 1181 K N 0.921 121.403 120.400 0.138 0.000 2.436 1181 K HA 0.223 4.550 4.320 0.012 0.000 0.282 1181 K C 1.199 177.839 176.600 0.067 0.000 1.044 1181 K CA 0.818 57.186 56.287 0.134 0.000 1.028 1181 K CB 0.186 32.749 32.500 0.106 0.000 0.919 1181 K HN 0.370 nan 8.250 nan 0.000 0.474 1182 G N 1.961 110.817 108.800 0.092 0.000 2.189 1182 G HA2 -0.369 3.598 3.960 0.012 0.000 0.267 1182 G HA3 -0.369 3.598 3.960 0.012 0.000 0.267 1182 G C 1.044 175.895 174.900 -0.082 0.000 0.975 1182 G CA 0.851 45.959 45.100 0.012 0.000 0.644 1182 G HN 0.688 nan 8.290 nan 0.000 0.537 1183 S N -0.569 115.087 115.700 -0.073 0.000 2.383 1183 S HA -0.021 4.457 4.470 0.012 0.000 0.227 1183 S C 2.273 176.641 174.600 -0.387 0.000 1.026 1183 S CA 1.765 59.776 58.200 -0.314 0.000 0.981 1183 S CB -0.303 62.905 63.200 0.013 0.000 0.818 1183 S HN 0.712 nan 8.310 nan 0.000 0.472 1184 M N 1.385 121.008 119.600 0.038 0.000 2.086 1184 M HA -0.116 4.372 4.480 0.012 0.000 0.261 1184 M C 2.493 178.815 176.300 0.036 0.000 1.067 1184 M CA 2.028 57.440 55.300 0.186 0.000 1.116 1184 M CB -0.279 32.495 32.600 0.290 0.000 1.348 1184 M HN 0.341 nan 8.290 nan 0.000 0.407 1185 E N 0.539 120.730 120.200 -0.015 0.000 2.118 1185 E HA -0.290 4.067 4.350 0.012 0.000 0.195 1185 E C 1.701 178.250 176.600 -0.084 0.000 0.992 1185 E CA 1.895 58.275 56.400 -0.034 0.000 0.804 1185 E CB -0.240 29.441 29.700 -0.031 0.000 0.741 1185 E HN 0.733 nan 8.360 nan 0.000 0.458 1186 E N -0.588 119.482 120.200 -0.216 0.000 2.051 1186 E HA -0.167 4.190 4.350 0.012 0.000 0.192 1186 E C 2.097 178.611 176.600 -0.143 0.000 0.991 1186 E CA 1.506 57.738 56.400 -0.280 0.000 0.799 1186 E CB -0.337 29.049 29.700 -0.524 0.000 0.748 1186 E HN 0.364 nan 8.360 nan 0.000 0.449 1187 W N 0.971 122.273 121.300 0.003 0.000 2.358 1187 W HA -0.157 4.504 4.660 0.002 0.000 0.303 1187 W C 2.651 179.129 176.519 -0.068 0.000 1.208 1187 W CA 0.531 57.849 57.345 -0.045 0.000 1.274 1187 W CB -0.255 29.142 29.460 -0.105 0.000 1.138 1187 W HN 0.244 nan 8.180 nan 0.000 0.515 1188 Q N 0.826 120.706 119.800 0.134 0.000 2.061 1188 Q HA -0.244 4.104 4.340 0.012 0.000 0.204 1188 Q C 2.421 178.444 176.000 0.039 0.000 0.984 1188 Q CA 2.187 58.020 55.803 0.050 0.000 0.846 1188 Q CB -0.451 28.298 28.738 0.020 0.000 0.902 1188 Q HN 0.270 nan 8.270 nan 0.000 0.421 1189 A N 0.170 123.008 122.820 0.030 0.000 2.019 1189 A HA -0.137 4.190 4.320 0.012 0.000 0.219 1189 A C 1.819 179.427 177.584 0.040 0.000 1.164 1189 A CA 1.337 53.387 52.037 0.020 0.000 0.644 1189 A CB -0.361 18.638 19.000 -0.001 0.000 0.805 1189 A HN 0.451 nan 8.150 nan 0.000 0.449 1190 M N -1.244 118.403 119.600 0.079 0.000 2.561 1190 M HA 0.172 4.659 4.480 0.012 0.000 0.238 1190 M C 1.287 177.629 176.300 0.071 0.000 1.131 1190 M CA 0.725 56.082 55.300 0.096 0.000 1.046 1190 M CB 0.221 32.928 32.600 0.179 0.000 1.532 1190 M HN 0.598 nan 8.290 nan 0.000 0.497 1191 G N 0.813 109.643 108.800 0.050 0.000 2.143 1191 G HA2 -0.209 3.759 3.960 0.012 0.000 0.248 1191 G HA3 -0.209 3.759 3.960 0.012 0.000 0.248 1191 G C 0.065 174.966 174.900 0.002 0.000 0.991 1191 G CA -0.164 44.949 45.100 0.020 0.000 0.689 1191 G HN 0.322 nan 8.290 nan 0.000 0.522 1192 V N 1.469 121.390 119.914 0.013 0.000 2.599 1192 V HA 0.165 4.292 4.120 0.012 0.000 0.300 1192 V C 1.860 177.901 176.094 -0.089 0.000 1.034 1192 V CA 1.155 63.424 62.300 -0.052 0.000 1.115 1192 V CB 1.179 32.959 31.823 -0.073 0.000 0.934 1192 V HN 0.414 nan 8.190 nan 0.000 0.485 1193 M N 3.241 122.777 119.600 -0.107 0.000 2.287 1193 M HA 0.110 4.597 4.480 0.012 0.000 0.266 1193 M C 0.576 176.795 176.300 -0.135 0.000 1.079 1193 M CA 0.948 56.184 55.300 -0.107 0.000 1.146 1193 M CB 0.007 32.563 32.600 -0.072 0.000 1.374 1193 M HN 0.952 nan 8.290 nan 0.000 0.435 1194 N N -1.631 116.958 118.700 -0.184 0.000 3.127 1194 N HA 0.163 4.910 4.740 0.012 0.000 0.239 1194 N C -2.023 173.338 175.510 -0.249 0.000 1.407 1194 N CA -0.656 52.291 53.050 -0.172 0.000 0.891 1194 N CB 1.090 39.535 38.487 -0.069 0.000 1.447 1194 N HN -0.115 nan 8.380 nan 0.000 0.507 1195 Y N -0.131 120.122 120.300 -0.078 0.000 2.377 1195 Y HA 0.497 5.052 4.550 0.010 0.000 0.339 1195 Y C 0.326 176.170 175.900 -0.094 0.000 1.011 1195 Y CA -0.184 57.851 58.100 -0.108 0.000 1.093 1195 Y CB 1.559 39.934 38.460 -0.142 0.000 1.201 1195 Y HN 0.802 nan 8.280 nan 0.000 0.455 1196 E N 0.109 120.369 120.200 0.101 0.000 2.391 1196 E HA 0.544 4.901 4.350 0.012 0.000 0.256 1196 E C -1.017 175.600 176.600 0.029 0.000 0.975 1196 E CA -0.732 55.697 56.400 0.049 0.000 0.881 1196 E CB 1.189 30.909 29.700 0.033 0.000 1.728 1196 E HN 0.442 nan 8.360 nan 0.000 0.446 1197 M N -0.576 119.038 119.600 0.023 0.000 2.327 1197 M HA 0.330 4.817 4.480 0.012 0.000 0.365 1197 M C -0.245 176.061 176.300 0.009 0.000 0.992 1197 M CA 0.222 55.530 55.300 0.013 0.000 0.985 1197 M CB 0.712 33.327 32.600 0.025 0.000 1.673 1197 M HN 0.519 nan 8.290 nan 0.000 0.586 1198 E N -0.856 119.347 120.200 0.006 0.000 2.568 1198 E HA 0.072 4.429 4.350 0.012 0.000 0.220 1198 E C 1.754 178.347 176.600 -0.012 0.000 0.869 1198 E CA 0.544 56.943 56.400 -0.001 0.000 1.268 1198 E CB 0.402 30.104 29.700 0.004 0.000 1.252 1198 E HN 0.297 nan 8.360 nan 0.000 0.606 1199 S N 0.853 116.548 115.700 -0.009 0.000 2.383 1199 S HA -0.087 4.390 4.470 0.012 0.000 0.227 1199 S C 2.230 176.819 174.600 -0.017 0.000 1.026 1199 S CA 0.941 59.133 58.200 -0.014 0.000 0.981 1199 S CB -0.292 62.902 63.200 -0.011 0.000 0.818 1199 S HN 0.226 nan 8.310 nan 0.000 0.472 1200 A N 1.918 124.731 122.820 -0.012 0.000 1.883 1200 A HA -0.068 4.259 4.320 0.012 0.000 0.217 1200 A C 2.459 180.044 177.584 0.001 0.000 1.186 1200 A CA 2.273 54.311 52.037 0.001 0.000 0.624 1200 A CB -1.769 17.237 19.000 0.009 0.000 0.822 1200 A HN 0.574 nan 8.150 nan 0.000 0.444 1201 T N 0.013 114.560 114.554 -0.012 0.000 2.674 1201 T HA -0.137 4.220 4.350 0.012 0.000 0.265 1201 T C 1.884 176.508 174.700 -0.126 0.000 1.039 1201 T CA 1.541 63.619 62.100 -0.035 0.000 1.150 1201 T CB -0.476 68.378 68.868 -0.024 0.000 0.864 1201 T HN 0.358 nan 8.240 nan 0.000 0.427 1202 L N 1.089 122.242 121.223 -0.118 0.000 1.989 1202 L HA -0.050 4.297 4.340 0.012 0.000 0.211 1202 L C 2.223 179.002 176.870 -0.152 0.000 1.071 1202 L CA 1.755 56.493 54.840 -0.170 0.000 0.749 1202 L CB -0.756 41.238 42.059 -0.107 0.000 0.890 1202 L HN 0.253 nan 8.230 nan 0.000 0.431 1203 L N -1.279 119.904 121.223 -0.067 0.000 2.056 1203 L HA -0.186 4.162 4.340 0.012 0.000 0.207 1203 L C 2.373 179.248 176.870 0.008 0.000 1.078 1203 L CA 1.720 56.550 54.840 -0.016 0.000 0.749 1203 L CB -1.199 40.870 42.059 0.016 0.000 0.901 1203 L HN 0.323 nan 8.230 nan 0.000 0.433 1204 T N 0.643 115.201 114.554 0.007 0.000 2.708 1204 T HA -0.219 4.138 4.350 0.012 0.000 0.266 1204 T C 1.859 176.478 174.700 -0.135 0.000 1.037 1204 T CA 1.931 64.059 62.100 0.046 0.000 1.146 1204 T CB -0.264 68.651 68.868 0.079 0.000 0.865 1204 T HN 0.448 nan 8.240 nan 0.000 0.435 1205 M N 0.261 119.649 119.600 -0.352 0.000 2.229 1205 M HA -0.008 4.480 4.480 0.012 0.000 0.264 1205 M C 2.223 178.259 176.300 -0.440 0.000 1.063 1205 M CA 1.462 56.312 55.300 -0.751 0.000 1.114 1205 M CB -1.066 30.640 32.600 -1.490 0.000 1.387 1205 M HN 0.179 nan 8.290 nan 0.000 0.420 1206 C N 1.388 120.524 119.300 -0.274 0.000 2.500 1206 C HA 0.171 4.638 4.460 0.012 0.000 0.279 1206 C C 3.268 178.249 174.990 -0.016 0.000 1.288 1206 C CA 0.994 59.932 59.018 -0.132 0.000 1.710 1206 C CB -1.148 26.547 27.740 -0.076 0.000 2.052 1206 C HN 0.760 nan 8.230 nan 0.000 0.488 1207 A N 0.968 123.820 122.820 0.053 0.000 2.070 1207 A HA -0.116 4.212 4.320 0.012 0.000 0.220 1207 A C 2.096 179.812 177.584 0.220 0.000 1.159 1207 A CA 2.042 54.189 52.037 0.184 0.000 0.656 1207 A CB -0.542 18.640 19.000 0.304 0.000 0.800 1207 A HN 0.721 nan 8.150 nan 0.000 0.453 1208 S N -2.068 113.633 115.700 0.002 0.000 2.557 1208 S HA 0.205 4.682 4.470 0.012 0.000 0.223 1208 S C 0.862 175.427 174.600 -0.058 0.000 0.969 1208 S CA 0.108 58.210 58.200 -0.164 0.000 0.927 1208 S CB 0.121 62.983 63.200 -0.564 0.000 0.806 1208 S HN 0.619 nan 8.310 nan 0.000 0.489 1209 Q N 0.203 119.992 119.800 -0.018 0.000 2.086 1209 Q HA 0.328 4.676 4.340 0.012 0.000 0.220 1209 Q C 0.694 176.715 176.000 0.035 0.000 0.792 1209 Q CA 0.088 55.894 55.803 0.006 0.000 1.062 1209 Q CB 1.107 29.834 28.738 -0.018 0.000 1.198 1209 Q HN 0.640 nan 8.270 nan 0.000 0.466 1210 G N 1.495 110.327 108.800 0.052 0.000 2.153 1210 G HA2 -0.276 3.691 3.960 0.012 0.000 0.252 1210 G HA3 -0.276 3.691 3.960 0.012 0.000 0.252 1210 G C -0.049 174.896 174.900 0.075 0.000 0.994 1210 G CA 0.237 45.375 45.100 0.064 0.000 0.698 1210 G HN 0.255 nan 8.290 nan 0.000 0.521 1211 L N -0.244 121.028 121.223 0.082 0.000 2.322 1211 L HA 0.625 4.972 4.340 0.012 0.000 0.279 1211 L C 0.991 177.942 176.870 0.134 0.000 1.036 1211 L CA -1.078 53.843 54.840 0.134 0.000 0.807 1211 L CB 1.250 43.418 42.059 0.181 0.000 1.226 1211 L HN 0.047 nan 8.230 nan 0.000 0.433 1212 R N 1.945 122.537 120.500 0.153 0.000 2.297 1212 R HA 0.745 5.092 4.340 0.012 0.000 0.308 1212 R C -0.690 175.712 176.300 0.171 0.000 1.029 1212 R CA -0.484 55.691 56.100 0.126 0.000 0.929 1212 R CB 1.549 31.899 30.300 0.082 0.000 1.046 1212 R HN 0.715 nan 8.270 nan 0.000 0.461 1213 A N 1.559 124.454 122.820 0.125 0.000 2.449 1213 A HA 0.778 5.105 4.320 0.012 0.000 0.302 1213 A C -0.626 177.002 177.584 0.073 0.000 1.048 1213 A CA -0.656 51.455 52.037 0.124 0.000 0.708 1213 A CB 2.115 21.165 19.000 0.083 0.000 1.274 1213 A HN 0.762 nan 8.150 nan 0.000 0.410 1214 G N -0.155 108.684 108.800 0.065 0.000 2.569 1214 G HA2 0.682 4.650 3.960 0.012 0.000 0.300 1214 G HA3 0.682 4.650 3.960 0.012 0.000 0.300 1214 G C -1.102 173.818 174.900 0.033 0.000 1.269 1214 G CA -0.588 44.532 45.100 0.033 0.000 0.959 1214 G HN 1.093 nan 8.290 nan 0.000 0.478 1215 M N 1.646 121.256 119.600 0.018 0.000 2.224 1215 M HA 0.679 5.166 4.480 0.012 0.000 0.281 1215 M C -1.840 174.466 176.300 0.011 0.000 1.025 1215 M CA -0.869 54.440 55.300 0.016 0.000 0.954 1215 M CB 1.796 34.402 32.600 0.010 0.000 1.639 1215 M HN 0.711 nan 8.290 nan 0.000 0.461 1216 V N 4.074 123.997 119.914 0.014 0.000 2.925 1216 V HA 1.052 5.180 4.120 0.012 0.000 0.311 1216 V C -1.681 174.424 176.094 0.018 0.000 1.104 1216 V CA 0.152 62.460 62.300 0.014 0.000 0.954 1216 V CB 2.025 33.853 31.823 0.010 0.000 1.022 1216 V HN 1.239 nan 8.190 nan 0.000 0.427 1217 A N 3.564 126.397 122.820 0.022 0.000 2.549 1217 A HA 0.902 5.229 4.320 0.012 0.000 0.297 1217 A C -0.253 177.350 177.584 0.031 0.000 1.061 1217 A CA -0.148 51.904 52.037 0.025 0.000 0.690 1217 A CB 1.829 20.843 19.000 0.023 0.000 1.287 1217 A HN 1.625 nan 8.150 nan 0.000 0.402 1218 G N 0.044 108.863 108.800 0.031 0.000 2.356 1218 G HA2 0.518 4.485 3.960 0.012 0.000 0.298 1218 G HA3 0.518 4.485 3.960 0.012 0.000 0.298 1218 G C -0.477 174.440 174.900 0.027 0.000 1.145 1218 G CA -0.330 44.789 45.100 0.032 0.000 0.850 1218 G HN 0.913 nan 8.290 nan 0.000 0.487 1219 V N 4.051 123.980 119.914 0.026 0.000 2.415 1219 V HA 0.070 4.198 4.120 0.012 0.000 0.267 1219 V C 1.420 177.525 176.094 0.017 0.000 1.042 1219 V CA 0.061 62.375 62.300 0.023 0.000 1.000 1219 V CB 0.496 32.334 31.823 0.025 0.000 1.015 1219 V HN 0.766 nan 8.190 nan 0.000 0.478 1220 I N 3.978 124.562 120.570 0.023 0.000 3.941 1220 I HA 0.351 4.528 4.170 0.012 0.000 0.321 1220 I C 0.276 176.409 176.117 0.025 0.000 1.284 1220 I CA 0.170 61.484 61.300 0.024 0.000 1.226 1220 I CB 0.707 38.727 38.000 0.033 0.000 1.045 1220 I HN 0.419 nan 8.210 nan 0.000 0.420 1221 V N -1.466 118.462 119.914 0.024 0.000 3.120 1221 V HA 0.519 4.646 4.120 0.012 0.000 0.303 1221 V C -1.340 174.761 176.094 0.012 0.000 1.238 1221 V CA -0.829 61.483 62.300 0.020 0.000 1.008 1221 V CB 1.505 33.344 31.823 0.026 0.000 1.064 1221 V HN 0.256 nan 8.190 nan 0.000 0.434 1222 N N 1.959 120.663 118.700 0.006 0.000 2.446 1222 N HA 0.392 5.140 4.740 0.012 0.000 0.265 1222 N C 0.649 176.160 175.510 0.002 0.000 0.975 1222 N CA -0.642 52.406 53.050 -0.003 0.000 0.928 1222 N CB 2.021 40.497 38.487 -0.017 0.000 1.160 1222 N HN 0.689 nan 8.380 nan 0.000 0.495 1223 R N 0.971 121.477 120.500 0.011 0.000 2.285 1223 R HA -0.038 4.310 4.340 0.012 0.000 0.213 1223 R C 1.245 177.558 176.300 0.020 0.000 1.068 1223 R CA 0.944 57.061 56.100 0.028 0.000 1.004 1223 R CB -0.623 29.718 30.300 0.069 0.000 0.873 1223 R HN 0.677 nan 8.270 nan 0.000 0.467 1224 T N -2.882 111.670 114.554 -0.004 0.000 3.129 1224 T HA 0.051 4.409 4.350 0.012 0.000 0.251 1224 T C 1.120 175.809 174.700 -0.018 0.000 1.117 1224 T CA 0.394 62.484 62.100 -0.017 0.000 1.034 1224 T CB 0.216 69.053 68.868 -0.051 0.000 0.968 1224 T HN 0.187 nan 8.240 nan 0.000 0.526 1225 Q N -0.433 119.362 119.800 -0.008 0.000 2.143 1225 Q HA 0.419 4.766 4.340 0.012 0.000 0.242 1225 Q C 0.074 176.080 176.000 0.010 0.000 0.790 1225 Q CA -0.195 55.606 55.803 -0.002 0.000 0.954 1225 Q CB 1.160 29.894 28.738 -0.007 0.000 1.155 1225 Q HN 0.487 nan 8.270 nan 0.000 0.474 1226 Q N -0.289 119.521 119.800 0.016 0.000 2.378 1226 Q HA 0.159 4.506 4.340 0.012 0.000 0.262 1226 Q C -0.689 175.328 176.000 0.030 0.000 0.978 1226 Q CA -0.031 55.788 55.803 0.026 0.000 0.918 1226 Q CB 1.504 30.257 28.738 0.025 0.000 1.415 1226 Q HN 0.134 nan 8.270 nan 0.000 0.409 1227 E N 2.011 122.236 120.200 0.041 0.000 2.230 1227 E HA -0.005 4.353 4.350 0.012 0.000 0.192 1227 E C 0.352 176.979 176.600 0.045 0.000 0.987 1227 E CA 0.440 56.862 56.400 0.037 0.000 0.841 1227 E CB 0.341 30.082 29.700 0.068 0.000 0.783 1227 E HN 0.541 nan 8.360 nan 0.000 0.481 1228 I N -0.744 119.867 120.570 0.069 0.000 2.336 1228 I HA 0.391 4.568 4.170 0.012 0.000 0.292 1228 I C -2.777 173.387 176.117 0.079 0.000 0.991 1228 I CA -2.927 58.431 61.300 0.097 0.000 1.227 1228 I CB 1.484 39.541 38.000 0.094 0.000 1.366 1228 I HN -0.292 nan 8.210 nan 0.000 0.466 1229 P HA 0.196 nan 4.420 nan 0.000 0.276 1229 P C -1.205 176.129 177.300 0.055 0.000 1.230 1229 P CA -0.191 62.954 63.100 0.076 0.000 0.776 1229 P CB 0.444 32.206 31.700 0.102 0.000 0.888 1230 N N 2.179 120.902 118.700 0.039 0.000 2.416 1230 N HA 0.081 4.829 4.740 0.012 0.000 0.265 1230 N C 1.330 176.853 175.510 0.023 0.000 1.195 1230 N CA 0.041 53.108 53.050 0.028 0.000 0.943 1230 N CB 0.625 39.125 38.487 0.021 0.000 1.115 1230 N HN 0.389 nan 8.380 nan 0.000 0.481 1231 A N 2.879 125.711 122.820 0.020 0.000 2.076 1231 A HA -0.162 4.165 4.320 0.012 0.000 0.220 1231 A C 1.753 179.341 177.584 0.007 0.000 1.160 1231 A CA 1.260 53.304 52.037 0.012 0.000 0.653 1231 A CB -0.071 18.934 19.000 0.008 0.000 0.801 1231 A HN 0.682 nan 8.150 nan 0.000 0.455 1232 E N -1.171 119.034 120.200 0.008 0.000 2.276 1232 E HA -0.054 4.303 4.350 0.012 0.000 0.193 1232 E C 1.767 178.370 176.600 0.005 0.000 0.983 1232 E CA 1.053 57.456 56.400 0.005 0.000 0.861 1232 E CB 0.051 29.754 29.700 0.006 0.000 0.817 1232 E HN 0.788 nan 8.360 nan 0.000 0.485 1233 T N -2.940 111.617 114.554 0.006 0.000 3.107 1233 T HA 0.109 4.467 4.350 0.012 0.000 0.249 1233 T C 2.077 176.779 174.700 0.003 0.000 1.096 1233 T CA 0.610 62.713 62.100 0.004 0.000 1.012 1233 T CB 0.092 68.961 68.868 0.003 0.000 0.977 1233 T HN 0.035 nan 8.240 nan 0.000 0.527 1234 M N 1.878 121.482 119.600 0.006 0.000 2.132 1234 M HA 0.179 4.667 4.480 0.012 0.000 0.263 1234 M C 2.494 178.798 176.300 0.006 0.000 1.065 1234 M CA 1.946 57.251 55.300 0.008 0.000 1.122 1234 M CB -1.418 31.188 32.600 0.009 0.000 1.365 1234 M HN 0.393 nan 8.290 nan 0.000 0.411 1235 K N -0.425 119.977 120.400 0.004 0.000 2.025 1235 K HA -0.177 4.150 4.320 0.012 0.000 0.207 1235 K C 2.359 178.967 176.600 0.012 0.000 1.049 1235 K CA 1.571 57.861 56.287 0.004 0.000 0.933 1235 K CB -0.254 32.245 32.500 -0.001 0.000 0.714 1235 K HN 0.712 nan 8.250 nan 0.000 0.438 1236 Q N 0.771 120.579 119.800 0.013 0.000 2.119 1236 Q HA -0.119 4.229 4.340 0.012 0.000 0.201 1236 Q C 1.855 177.872 176.000 0.028 0.000 0.972 1236 Q CA 1.617 57.436 55.803 0.026 0.000 0.847 1236 Q CB -0.111 28.637 28.738 0.016 0.000 0.903 1236 Q HN 0.217 nan 8.270 nan 0.000 0.433 1237 T N 0.987 115.541 114.554 -0.000 0.000 2.720 1237 T HA -0.176 4.181 4.350 0.012 0.000 0.268 1237 T C 1.543 176.253 174.700 0.017 0.000 1.037 1237 T CA 1.744 63.832 62.100 -0.020 0.000 1.144 1237 T CB -0.125 68.733 68.868 -0.017 0.000 0.864 1237 T HN 0.309 nan 8.240 nan 0.000 0.444 1238 E N 0.779 120.995 120.200 0.027 0.000 2.274 1238 E HA 0.007 4.364 4.350 0.012 0.000 0.194 1238 E C 2.274 178.905 176.600 0.051 0.000 0.996 1238 E CA 0.599 57.020 56.400 0.034 0.000 0.840 1238 E CB -0.321 29.390 29.700 0.017 0.000 0.772 1238 E HN 0.282 nan 8.360 nan 0.000 0.491 1239 S N -0.249 115.492 115.700 0.068 0.000 2.370 1239 S HA -0.192 4.286 4.470 0.012 0.000 0.226 1239 S C 1.472 176.127 174.600 0.092 0.000 1.033 1239 S CA 1.433 59.675 58.200 0.070 0.000 1.011 1239 S CB -0.470 62.779 63.200 0.081 0.000 0.852 1239 S HN 0.465 nan 8.310 nan 0.000 0.457 1240 H N 1.388 120.451 119.070 -0.013 0.000 2.321 1240 H HA 0.077 4.640 4.556 0.012 0.000 0.300 1240 H C 2.338 177.657 175.328 -0.014 0.000 1.087 1240 H CA 1.442 57.482 56.048 -0.013 0.000 1.319 1240 H CB -0.659 29.098 29.762 -0.009 0.000 1.379 1240 H HN 0.396 nan 8.280 nan 0.000 0.501 1241 A N 0.038 122.930 122.820 0.120 0.000 1.933 1241 A HA -0.129 4.199 4.320 0.012 0.000 0.218 1241 A C 2.644 180.241 177.584 0.021 0.000 1.175 1241 A CA 1.640 53.711 52.037 0.056 0.000 0.628 1241 A CB -0.818 18.210 19.000 0.047 0.000 0.814 1241 A HN 0.260 nan 8.150 nan 0.000 0.444 1242 V N 0.130 120.052 119.914 0.014 0.000 2.343 1242 V HA -0.273 3.854 4.120 0.012 0.000 0.247 1242 V C 2.441 178.519 176.094 -0.027 0.000 1.051 1242 V CA 2.338 64.631 62.300 -0.011 0.000 1.036 1242 V CB -0.644 31.167 31.823 -0.020 0.000 0.654 1242 V HN 0.552 nan 8.190 nan 0.000 0.451 1243 K N -0.286 120.091 120.400 -0.038 0.000 2.063 1243 K HA -0.151 4.177 4.320 0.012 0.000 0.208 1243 K C 2.016 178.585 176.600 -0.051 0.000 1.048 1243 K CA 1.658 57.908 56.287 -0.061 0.000 0.928 1243 K CB -0.313 32.122 32.500 -0.108 0.000 0.713 1243 K HN 0.405 nan 8.250 nan 0.000 0.442 1244 I N 0.177 120.724 120.570 -0.037 0.000 2.252 1244 I HA -0.239 3.939 4.170 0.012 0.000 0.245 1244 I C 2.330 178.433 176.117 -0.024 0.000 1.102 1244 I CA 0.735 62.018 61.300 -0.029 0.000 1.385 1244 I CB -0.174 37.818 38.000 -0.012 0.000 1.064 1244 I HN -0.021 nan 8.210 nan 0.000 0.414 1245 V N 0.392 120.296 119.914 -0.017 0.000 2.407 1245 V HA -0.210 3.917 4.120 0.012 0.000 0.248 1245 V C 2.359 178.441 176.094 -0.020 0.000 1.055 1245 V CA 1.696 63.988 62.300 -0.014 0.000 1.049 1245 V CB 0.128 31.949 31.823 -0.004 0.000 0.662 1245 V HN 0.211 nan 8.190 nan 0.000 0.455 1246 V N 0.014 119.913 119.914 -0.026 0.000 2.358 1246 V HA -0.190 3.938 4.120 0.012 0.000 0.246 1246 V C 2.515 178.591 176.094 -0.029 0.000 1.047 1246 V CA 2.206 64.489 62.300 -0.028 0.000 1.035 1246 V CB -0.653 31.150 31.823 -0.034 0.000 0.658 1246 V HN 0.675 nan 8.190 nan 0.000 0.452 1247 E N 0.949 121.129 120.200 -0.033 0.000 2.110 1247 E HA -0.172 4.186 4.350 0.012 0.000 0.193 1247 E C 2.079 178.659 176.600 -0.033 0.000 0.988 1247 E CA 1.651 58.030 56.400 -0.034 0.000 0.804 1247 E CB -0.451 29.225 29.700 -0.040 0.000 0.745 1247 E HN 0.507 nan 8.360 nan 0.000 0.458 1248 A N 0.833 123.633 122.820 -0.033 0.000 1.902 1248 A HA -0.033 4.295 4.320 0.012 0.000 0.217 1248 A C 2.471 180.036 177.584 -0.033 0.000 1.181 1248 A CA 2.040 54.056 52.037 -0.035 0.000 0.623 1248 A CB -1.075 17.905 19.000 -0.033 0.000 0.818 1248 A HN 0.395 nan 8.150 nan 0.000 0.443 1249 A N -0.208 122.595 122.820 -0.029 0.000 1.940 1249 A HA -0.206 4.122 4.320 0.012 0.000 0.219 1249 A C 2.225 179.791 177.584 -0.029 0.000 1.176 1249 A CA 1.625 53.645 52.037 -0.029 0.000 0.631 1249 A CB -0.513 18.471 19.000 -0.027 0.000 0.814 1249 A HN 0.553 nan 8.150 nan 0.000 0.446 1250 R N -0.780 119.704 120.500 -0.027 0.000 2.105 1250 R HA -0.116 4.232 4.340 0.012 0.000 0.239 1250 R C 2.229 178.514 176.300 -0.024 0.000 1.135 1250 R CA 1.654 57.740 56.100 -0.024 0.000 0.967 1250 R CB -0.248 30.038 30.300 -0.024 0.000 0.861 1250 R HN 0.514 nan 8.270 nan 0.000 0.442 1251 R N 0.060 120.543 120.500 -0.028 0.000 2.276 1251 R HA 0.035 4.383 4.340 0.012 0.000 0.203 1251 R C 1.416 177.699 176.300 -0.028 0.000 1.017 1251 R CA 0.577 56.660 56.100 -0.029 0.000 1.010 1251 R CB 0.158 30.436 30.300 -0.037 0.000 0.900 1251 R HN 0.188 nan 8.270 nan 0.000 0.469 1252 L N 0.495 121.701 121.223 -0.029 0.000 2.667 1252 L HA 0.248 4.595 4.340 0.012 0.000 0.232 1252 L C 0.236 177.091 176.870 -0.025 0.000 1.138 1252 L CA -0.122 54.702 54.840 -0.027 0.000 0.921 1252 L CB 0.266 42.306 42.059 -0.031 0.000 1.180 1252 L HN 0.032 nan 8.230 nan 0.000 0.487 1253 L N 0.000 121.209 121.223 -0.023 0.000 2.949 1253 L HA 0.000 4.347 4.340 0.012 0.000 0.249 1253 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 1253 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 1253 L HN 0.000 nan 8.230 nan 0.000 0.502