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 1vg8_1_A DATA FIRST_RESID 1007 DATA SEQUENCE VLLKVIILGD SGVGKTSLMN QYVNKKFSNQ YKATIGADFL TKEVMVDDRL DATA SEQUENCE VTMQIWDTAG QERFQSLGVA FYRGADCCVL VFDVTAPNTF KTLDSWRDEF DATA SEQUENCE LIQASPRDPE NFPFVVLGNK IDLENRQVAT KRAQAWCYSK NNIPYFETSA DATA SEQUENCE KEAINVEQAF QTIARNALKQ ETEVELYNEF PEPI 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 1007 V HA 0.000 nan 4.120 nan 0.000 0.244 1007 V C 0.000 176.117 176.094 0.037 0.000 1.182 1007 V CA 0.000 62.321 62.300 0.034 0.000 1.235 1007 V CB 0.000 31.844 31.823 0.035 0.000 1.184 1008 L N 7.050 128.297 121.223 0.039 0.000 2.282 1008 L HA 0.719 5.057 4.340 -0.004 0.000 0.288 1008 L C -0.994 175.909 176.870 0.055 0.000 1.033 1008 L CA -0.588 54.278 54.840 0.043 0.000 0.807 1008 L CB 1.346 43.424 42.059 0.032 0.000 1.209 1008 L HN 0.725 nan 8.230 nan 0.000 0.423 1009 L N 5.687 126.951 121.223 0.068 0.000 2.280 1009 L HA 0.457 4.795 4.340 -0.004 0.000 0.287 1009 L C -0.309 176.631 176.870 0.116 0.000 1.023 1009 L CA -0.516 54.372 54.840 0.081 0.000 0.819 1009 L CB 1.421 43.526 42.059 0.076 0.000 1.212 1009 L HN 0.557 nan 8.230 nan 0.000 0.420 1010 K N 3.327 123.806 120.400 0.131 0.000 2.248 1010 K HA 0.559 4.877 4.320 -0.004 0.000 0.281 1010 K C -1.228 175.495 176.600 0.205 0.000 1.054 1010 K CA -0.449 55.958 56.287 0.199 0.000 0.903 1010 K CB 1.338 33.930 32.500 0.154 0.000 1.077 1010 K HN 0.353 nan 8.250 nan 0.000 0.474 1011 V N 6.135 126.216 119.914 0.278 0.000 2.540 1011 V HA 0.417 4.534 4.120 -0.004 0.000 0.302 1011 V C -0.449 175.818 176.094 0.288 0.000 1.035 1011 V CA -0.980 61.454 62.300 0.223 0.000 0.873 1011 V CB 1.585 33.536 31.823 0.212 0.000 0.992 1011 V HN 0.691 nan 8.190 nan 0.000 0.428 1012 I N 5.566 126.251 120.570 0.192 0.000 2.404 1012 I HA 0.511 4.679 4.170 -0.004 0.000 0.293 1012 I C -0.176 176.032 176.117 0.153 0.000 0.992 1012 I CA -0.598 60.825 61.300 0.205 0.000 1.149 1012 I CB 1.773 39.851 38.000 0.131 0.000 1.315 1012 I HN 0.436 nan 8.210 nan 0.000 0.446 1013 I N 6.743 127.420 120.570 0.179 0.000 2.339 1013 I HA 0.439 4.607 4.170 -0.004 0.000 0.290 1013 I C -0.329 175.816 176.117 0.046 0.000 0.994 1013 I CA -0.384 60.978 61.300 0.103 0.000 1.191 1013 I CB 1.368 39.446 38.000 0.130 0.000 1.343 1013 I HN 0.277 nan 8.210 nan 0.000 0.458 1014 L N 5.387 126.580 121.223 -0.051 0.000 2.333 1014 L HA 0.985 5.322 4.340 -0.004 0.000 0.263 1014 L C 0.094 176.595 176.870 -0.615 0.000 1.014 1014 L CA -0.664 53.989 54.840 -0.312 0.000 0.820 1014 L CB 2.257 44.256 42.059 -0.100 0.000 1.352 1014 L HN 0.780 nan 8.230 nan 0.000 0.421 1015 G N 0.128 108.108 108.800 -1.367 0.000 2.350 1015 G HA2 0.113 4.071 3.960 -0.004 0.000 0.305 1015 G HA3 0.113 4.071 3.960 -0.004 0.000 0.305 1015 G C -1.959 172.568 174.900 -0.622 0.000 1.479 1015 G CA -0.943 43.502 45.100 -1.092 0.000 0.949 1015 G HN 0.407 nan 8.290 nan 0.000 0.651 1016 D N 0.108 120.517 120.400 0.015 0.000 2.390 1016 D HA 0.357 4.994 4.640 -0.004 0.000 0.236 1016 D C 1.099 177.495 176.300 0.160 0.000 1.189 1016 D CA 0.618 54.801 54.000 0.305 0.000 0.887 1016 D CB 1.248 42.235 40.800 0.313 0.000 1.198 1016 D HN 0.452 nan 8.370 nan 0.000 0.444 1017 S N -0.192 115.626 115.700 0.198 0.000 2.549 1017 S HA 0.337 4.804 4.470 -0.004 0.000 0.286 1017 S C 1.289 175.919 174.600 0.050 0.000 1.314 1017 S CA 0.620 58.909 58.200 0.149 0.000 1.062 1017 S CB 0.102 63.407 63.200 0.174 0.000 0.865 1017 S HN 0.667 nan 8.310 nan 0.000 0.498 1018 G N 2.264 111.062 108.800 -0.004 0.000 2.176 1018 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.253 1018 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.253 1018 G C 0.805 175.697 174.900 -0.013 0.000 0.979 1018 G CA 0.622 45.657 45.100 -0.108 0.000 0.641 1018 G HN 1.738 nan 8.290 nan 0.000 0.530 1019 V N -1.904 118.031 119.914 0.034 0.000 2.970 1019 V HA 0.483 4.600 4.120 -0.004 0.000 0.260 1019 V C 1.967 178.086 176.094 0.040 0.000 1.100 1019 V CA 1.951 64.275 62.300 0.039 0.000 1.122 1019 V CB -0.282 31.572 31.823 0.052 0.000 0.721 1019 V HN 2.304 nan 8.190 nan 0.000 0.483 1020 G N -0.140 108.700 108.800 0.066 0.000 2.148 1020 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.157 1020 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.157 1020 G C 0.572 175.533 174.900 0.102 0.000 1.012 1020 G CA 0.253 45.413 45.100 0.099 0.000 0.677 1020 G HN 0.469 nan 8.290 nan 0.000 0.506 1021 K N -0.113 120.337 120.400 0.083 0.000 2.009 1021 K HA -0.098 4.219 4.320 -0.004 0.000 0.210 1021 K C 2.526 179.192 176.600 0.110 0.000 1.049 1021 K CA 2.005 58.344 56.287 0.087 0.000 0.929 1021 K CB -0.365 32.171 32.500 0.061 0.000 0.714 1021 K HN 0.312 nan 8.250 nan 0.000 0.440 1022 T N 0.919 115.534 114.554 0.102 0.000 2.788 1022 T HA -0.099 4.249 4.350 -0.004 0.000 0.268 1022 T C 2.121 176.868 174.700 0.079 0.000 1.044 1022 T CA 1.500 63.647 62.100 0.077 0.000 1.139 1022 T CB -0.162 68.739 68.868 0.055 0.000 0.867 1022 T HN 0.155 nan 8.240 nan 0.000 0.454 1023 S N 1.336 117.101 115.700 0.109 0.000 2.368 1023 S HA 0.045 4.513 4.470 -0.004 0.000 0.225 1023 S C 2.026 176.741 174.600 0.192 0.000 1.030 1023 S CA 0.812 59.109 58.200 0.162 0.000 0.999 1023 S CB -0.430 62.946 63.200 0.294 0.000 0.844 1023 S HN 0.351 nan 8.310 nan 0.000 0.459 1024 L N 0.937 122.265 121.223 0.174 0.000 2.017 1024 L HA -0.091 4.247 4.340 -0.004 0.000 0.208 1024 L C 2.602 179.573 176.870 0.169 0.000 1.073 1024 L CA 1.341 56.295 54.840 0.190 0.000 0.745 1024 L CB -0.440 41.743 42.059 0.206 0.000 0.894 1024 L HN 0.371 nan 8.230 nan 0.000 0.432 1025 M N 0.044 119.731 119.600 0.144 0.000 2.117 1025 M HA -0.235 4.242 4.480 -0.004 0.000 0.262 1025 M C 1.805 178.115 176.300 0.017 0.000 1.065 1025 M CA 2.027 57.370 55.300 0.071 0.000 1.114 1025 M CB -0.252 32.404 32.600 0.093 0.000 1.361 1025 M HN 0.274 nan 8.290 nan 0.000 0.408 1026 N N -0.600 118.119 118.700 0.032 0.000 2.244 1026 N HA -0.210 4.528 4.740 -0.004 0.000 0.183 1026 N C 1.743 177.264 175.510 0.018 0.000 1.016 1026 N CA 1.012 54.063 53.050 0.002 0.000 0.866 1026 N CB -0.069 38.415 38.487 -0.005 0.000 0.980 1026 N HN 0.362 nan 8.380 nan 0.000 0.430 1027 Q N 0.633 120.479 119.800 0.077 0.000 2.046 1027 Q HA -0.169 4.169 4.340 -0.004 0.000 0.200 1027 Q C 1.708 177.729 176.000 0.036 0.000 0.975 1027 Q CA 1.509 57.363 55.803 0.084 0.000 0.836 1027 Q CB -0.438 28.375 28.738 0.126 0.000 0.896 1027 Q HN 0.544 nan 8.270 nan 0.000 0.428 1028 Y N -0.787 119.417 120.300 -0.160 0.000 2.163 1028 Y HA -0.146 4.401 4.550 -0.004 0.000 0.288 1028 Y C 1.808 177.555 175.900 -0.254 0.000 1.136 1028 Y CA 1.673 59.595 58.100 -0.296 0.000 1.147 1028 Y CB 0.127 38.142 38.460 -0.741 0.000 0.987 1028 Y HN 0.017 nan 8.280 nan 0.000 0.509 1029 V N 0.357 120.083 119.914 -0.313 0.000 2.591 1029 V HA -0.200 3.917 4.120 -0.004 0.000 0.249 1029 V C 0.741 176.696 176.094 -0.231 0.000 1.053 1029 V CA 2.210 64.300 62.300 -0.349 0.000 1.068 1029 V CB -0.450 31.253 31.823 -0.200 0.000 0.689 1029 V HN 0.455 nan 8.190 nan 0.000 0.462 1030 N N -1.182 117.430 118.700 -0.146 0.000 2.159 1030 N HA 0.182 4.920 4.740 -0.004 0.000 0.217 1030 N C -0.111 175.358 175.510 -0.068 0.000 1.223 1030 N CA -0.225 52.764 53.050 -0.101 0.000 0.896 1030 N CB 0.432 38.873 38.487 -0.076 0.000 1.064 1030 N HN 0.202 nan 8.380 nan 0.000 0.518 1031 K N 1.391 121.755 120.400 -0.060 0.000 3.156 1031 K HA -0.238 4.080 4.320 -0.004 0.000 0.266 1031 K C -0.928 175.678 176.600 0.011 0.000 0.966 1031 K CA 0.861 57.135 56.287 -0.022 0.000 0.719 1031 K CB -1.390 31.088 32.500 -0.036 0.000 1.333 1031 K HN 0.452 nan 8.250 nan 0.000 0.468 1032 K N -0.054 120.366 120.400 0.034 0.000 2.469 1032 K HA 0.606 4.924 4.320 -0.004 0.000 0.254 1032 K C -1.317 175.362 176.600 0.133 0.000 0.939 1032 K CA -1.014 55.308 56.287 0.059 0.000 0.812 1032 K CB 1.631 34.136 32.500 0.007 0.000 1.301 1032 K HN -0.015 nan 8.250 nan 0.000 0.433 1033 F N 1.052 120.996 119.950 -0.010 0.000 2.578 1033 F HA 0.507 5.031 4.527 -0.004 0.000 0.311 1033 F C -1.393 174.409 175.800 0.003 0.000 1.094 1033 F CA -0.325 57.675 58.000 0.001 0.000 0.923 1033 F CB 2.534 41.537 39.000 0.006 0.000 1.230 1033 F HN 0.686 nan 8.300 nan 0.000 0.450 1034 S N 4.123 119.299 115.700 -0.872 0.000 2.521 1034 S HA 0.372 4.840 4.470 -0.004 0.000 0.295 1034 S C 0.035 174.117 174.600 -0.862 0.000 1.098 1034 S CA -0.767 57.076 58.200 -0.595 0.000 0.999 1034 S CB 1.079 64.086 63.200 -0.321 0.000 1.034 1034 S HN 0.766 nan 8.310 nan 0.000 0.483 1035 N N 2.331 120.830 118.700 -0.335 0.000 2.457 1035 N HA 0.009 4.747 4.740 -0.004 0.000 0.180 1035 N C -0.167 175.294 175.510 -0.082 0.000 1.050 1035 N CA 0.489 53.468 53.050 -0.119 0.000 0.906 1035 N CB 0.084 38.615 38.487 0.073 0.000 0.968 1035 N HN 0.639 nan 8.380 nan 0.000 0.445 1036 Q N 0.627 120.365 119.800 -0.104 0.000 2.297 1036 Q HA 0.027 4.365 4.340 -0.004 0.000 0.267 1036 Q C -0.482 175.519 176.000 0.002 0.000 1.006 1036 Q CA -0.006 55.776 55.803 -0.034 0.000 0.896 1036 Q CB 0.413 29.117 28.738 -0.056 0.000 1.186 1036 Q HN 0.341 nan 8.270 nan 0.000 0.392 1037 Y N 2.123 122.388 120.300 -0.058 0.000 2.316 1037 Y HA 0.230 4.777 4.550 -0.004 0.000 0.331 1037 Y C -0.272 175.609 175.900 -0.032 0.000 1.083 1037 Y CA -0.271 57.806 58.100 -0.039 0.000 1.206 1037 Y CB 0.816 39.277 38.460 0.001 0.000 1.195 1037 Y HN 0.457 nan 8.280 nan 0.000 0.497 1038 K N 5.762 125.794 120.400 -0.613 0.000 2.579 1038 K HA 0.614 4.932 4.320 -0.004 0.000 0.250 1038 K C -1.158 174.978 176.600 -0.773 0.000 0.952 1038 K CA -0.715 55.187 56.287 -0.641 0.000 0.857 1038 K CB 1.019 33.336 32.500 -0.306 0.000 1.123 1038 K HN 0.816 nan 8.250 nan 0.000 0.433 1039 A N 2.917 125.176 122.820 -0.935 0.000 2.540 1039 A HA 0.129 4.447 4.320 -0.004 0.000 0.239 1039 A C -0.074 177.391 177.584 -0.197 0.000 1.061 1039 A CA 0.393 52.198 52.037 -0.386 0.000 0.758 1039 A CB 0.077 19.046 19.000 -0.051 0.000 0.991 1039 A HN 0.706 nan 8.150 nan 0.000 0.502 1040 T N 3.801 118.347 114.554 -0.014 0.000 2.832 1040 T HA 0.426 4.774 4.350 -0.004 0.000 0.296 1040 T C 0.125 174.818 174.700 -0.011 0.000 0.968 1040 T CA 0.059 62.150 62.100 -0.015 0.000 1.107 1040 T CB 0.164 69.072 68.868 0.067 0.000 0.916 1040 T HN 0.366 nan 8.240 nan 0.000 0.517 1041 I N 3.218 123.727 120.570 -0.101 0.000 2.354 1041 I HA 0.515 4.682 4.170 -0.004 0.000 0.292 1041 I C 1.179 177.306 176.117 0.017 0.000 0.989 1041 I CA -0.146 61.092 61.300 -0.104 0.000 1.188 1041 I CB 0.148 37.998 38.000 -0.249 0.000 1.342 1041 I HN 0.922 nan 8.210 nan 0.000 0.457 1042 G N 5.138 114.010 108.800 0.120 0.000 2.528 1042 G HA2 0.075 4.033 3.960 -0.004 0.000 0.262 1042 G HA3 0.075 4.033 3.960 -0.004 0.000 0.262 1042 G C -0.439 174.540 174.900 0.133 0.000 1.200 1042 G CA 0.064 45.244 45.100 0.134 0.000 0.951 1042 G HN 1.298 nan 8.290 nan 0.000 0.566 1043 A N -0.593 122.269 122.820 0.069 0.000 2.520 1043 A HA 0.762 5.080 4.320 -0.004 0.000 0.298 1043 A C -0.878 176.699 177.584 -0.012 0.000 1.051 1043 A CA 0.857 52.915 52.037 0.035 0.000 0.690 1043 A CB 2.237 21.126 19.000 -0.186 0.000 1.281 1043 A HN 1.384 nan 8.150 nan 0.000 0.402 1044 D N -0.471 119.886 120.400 -0.073 0.000 2.639 1044 D HA 0.706 5.344 4.640 -0.004 0.000 0.271 1044 D C -1.419 174.557 176.300 -0.540 0.000 1.254 1044 D CA -0.065 53.700 54.000 -0.392 0.000 0.810 1044 D CB 1.613 42.197 40.800 -0.360 0.000 1.351 1044 D HN 0.586 nan 8.370 nan 0.000 0.427 1045 F N -0.405 119.017 119.950 -0.879 0.000 2.603 1045 F HA 0.766 5.292 4.527 -0.003 0.000 0.317 1045 F C -1.461 174.078 175.800 -0.434 0.000 1.066 1045 F CA -0.977 56.539 58.000 -0.807 0.000 0.941 1045 F CB 1.050 39.177 39.000 -1.455 0.000 1.291 1045 F HN 0.139 nan 8.300 nan 0.000 0.472 1046 L N 1.586 122.738 121.223 -0.119 0.000 2.333 1046 L HA 0.746 5.084 4.340 -0.004 0.000 0.269 1046 L C -0.245 176.666 176.870 0.069 0.000 1.010 1046 L CA -0.913 53.874 54.840 -0.088 0.000 0.818 1046 L CB 2.621 44.628 42.059 -0.088 0.000 1.306 1046 L HN 0.974 nan 8.230 nan 0.000 0.430 1047 T N -0.943 113.643 114.554 0.053 0.000 2.887 1047 T HA 0.584 4.932 4.350 -0.004 0.000 0.288 1047 T C -0.778 173.925 174.700 0.005 0.000 1.021 1047 T CA -0.848 61.298 62.100 0.076 0.000 1.000 1047 T CB 2.391 71.320 68.868 0.102 0.000 1.034 1047 T HN 0.594 nan 8.240 nan 0.000 0.467 1048 K N 1.495 121.898 120.400 0.006 0.000 2.535 1048 K HA 0.311 4.628 4.320 -0.004 0.000 0.251 1048 K C -1.066 175.525 176.600 -0.015 0.000 0.942 1048 K CA -0.488 55.770 56.287 -0.049 0.000 0.798 1048 K CB 2.127 34.552 32.500 -0.124 0.000 1.267 1048 K HN 0.781 nan 8.250 nan 0.000 0.434 1049 E N 2.234 122.415 120.200 -0.031 0.000 2.229 1049 E HA 0.267 4.615 4.350 -0.004 0.000 0.283 1049 E C -1.088 175.504 176.600 -0.013 0.000 1.030 1049 E CA -0.534 55.861 56.400 -0.009 0.000 0.836 1049 E CB 2.061 31.753 29.700 -0.012 0.000 1.068 1049 E HN 0.264 nan 8.360 nan 0.000 0.401 1050 V N 3.791 123.717 119.914 0.020 0.000 3.130 1050 V HA 0.414 4.532 4.120 -0.004 0.000 0.310 1050 V C -1.301 174.817 176.094 0.039 0.000 1.158 1050 V CA -0.915 61.405 62.300 0.034 0.000 1.029 1050 V CB 2.285 34.162 31.823 0.091 0.000 1.057 1050 V HN 0.616 nan 8.190 nan 0.000 0.436 1051 M N 4.108 123.731 119.600 0.039 0.000 2.113 1051 M HA 0.465 4.943 4.480 -0.004 0.000 0.352 1051 M C -0.899 175.429 176.300 0.046 0.000 1.170 1051 M CA -0.331 54.990 55.300 0.035 0.000 1.053 1051 M CB 1.072 33.687 32.600 0.026 0.000 1.601 1051 M HN 0.444 nan 8.290 nan 0.000 0.459 1052 V N 4.566 124.506 119.914 0.042 0.000 2.313 1052 V HA 0.215 4.333 4.120 -0.004 0.000 0.278 1052 V C -0.042 176.071 176.094 0.033 0.000 1.017 1052 V CA -0.684 61.641 62.300 0.042 0.000 0.823 1052 V CB 0.825 32.673 31.823 0.043 0.000 1.010 1052 V HN 0.859 nan 8.190 nan 0.000 0.443 1053 D N 3.663 124.082 120.400 0.032 0.000 2.686 1053 D HA -0.215 4.423 4.640 -0.004 0.000 0.235 1053 D C 0.561 176.875 176.300 0.023 0.000 1.160 1053 D CA 1.542 55.558 54.000 0.026 0.000 0.645 1053 D CB -0.764 40.051 40.800 0.024 0.000 1.039 1053 D HN 1.033 nan 8.370 nan 0.000 0.423 1054 D N -1.179 119.235 120.400 0.023 0.000 2.947 1054 D HA -0.226 4.412 4.640 -0.004 0.000 0.224 1054 D C -0.070 176.241 176.300 0.019 0.000 1.132 1054 D CA 1.281 55.292 54.000 0.019 0.000 0.801 1054 D CB -0.359 40.451 40.800 0.017 0.000 1.097 1054 D HN 0.621 nan 8.370 nan 0.000 0.431 1055 R N 0.305 120.818 120.500 0.022 0.000 2.564 1055 R HA 0.540 4.877 4.340 -0.004 0.000 0.284 1055 R C -0.657 175.657 176.300 0.025 0.000 1.031 1055 R CA -1.036 55.078 56.100 0.022 0.000 0.904 1055 R CB 0.876 31.190 30.300 0.023 0.000 1.199 1055 R HN 0.157 nan 8.270 nan 0.000 0.443 1056 L N 3.338 124.575 121.223 0.022 0.000 2.319 1056 L HA 0.707 5.045 4.340 -0.004 0.000 0.280 1056 L C -0.342 176.544 176.870 0.027 0.000 1.099 1056 L CA -0.652 54.201 54.840 0.023 0.000 0.828 1056 L CB 1.272 43.342 42.059 0.017 0.000 1.150 1056 L HN 0.385 nan 8.230 nan 0.000 0.442 1057 V N -0.230 119.704 119.914 0.033 0.000 3.078 1057 V HA 0.670 4.788 4.120 -0.004 0.000 0.311 1057 V C -0.065 176.054 176.094 0.042 0.000 1.138 1057 V CA -0.445 61.878 62.300 0.039 0.000 1.007 1057 V CB 1.855 33.705 31.823 0.046 0.000 1.045 1057 V HN 0.781 nan 8.190 nan 0.000 0.432 1058 T N 5.134 119.714 114.554 0.043 0.000 2.767 1058 T HA 0.568 4.916 4.350 -0.004 0.000 0.284 1058 T C -0.156 174.583 174.700 0.066 0.000 0.973 1058 T CA -0.355 61.773 62.100 0.046 0.000 0.996 1058 T CB 0.893 69.784 68.868 0.038 0.000 0.927 1058 T HN 0.647 nan 8.240 nan 0.000 0.456 1059 M N 3.217 122.868 119.600 0.084 0.000 2.157 1059 M HA 0.302 4.779 4.480 -0.004 0.000 0.354 1059 M C 0.115 176.486 176.300 0.119 0.000 1.170 1059 M CA -0.331 55.043 55.300 0.123 0.000 1.060 1059 M CB 1.322 34.029 32.600 0.179 0.000 1.615 1059 M HN 0.599 nan 8.290 nan 0.000 0.460 1060 Q N 4.007 123.884 119.800 0.128 0.000 2.398 1060 Q HA 0.498 4.836 4.340 -0.004 0.000 0.251 1060 Q C -1.302 174.829 176.000 0.217 0.000 0.999 1060 Q CA -0.240 55.622 55.803 0.099 0.000 0.874 1060 Q CB 0.802 29.538 28.738 -0.003 0.000 1.215 1060 Q HN 0.669 nan 8.270 nan 0.000 0.470 1061 I N 3.967 124.649 120.570 0.188 0.000 2.312 1061 I HA 0.249 4.417 4.170 -0.004 0.000 0.290 1061 I C -0.892 175.353 176.117 0.213 0.000 1.008 1061 I CA -0.686 60.770 61.300 0.261 0.000 1.226 1061 I CB 0.661 38.798 38.000 0.228 0.000 1.371 1061 I HN 0.528 nan 8.210 nan 0.000 0.468 1062 W N 5.268 126.670 121.300 0.170 0.000 2.335 1062 W HA 0.298 4.956 4.660 -0.003 0.000 0.307 1062 W C 0.145 176.725 176.519 0.101 0.000 1.117 1062 W CA -0.196 57.231 57.345 0.138 0.000 1.228 1062 W CB 0.679 30.213 29.460 0.123 0.000 1.240 1062 W HN 0.334 nan 8.180 nan 0.000 0.468 1063 D N 2.032 122.570 120.400 0.230 0.000 2.177 1063 D HA 0.455 5.093 4.640 -0.004 0.000 0.247 1063 D C -0.173 176.232 176.300 0.175 0.000 1.063 1063 D CA -0.034 54.062 54.000 0.160 0.000 0.867 1063 D CB 1.276 42.121 40.800 0.074 0.000 1.168 1063 D HN 0.316 nan 8.370 nan 0.000 0.445 1064 T N -0.422 114.235 114.554 0.171 0.000 2.916 1064 T HA 0.769 5.116 4.350 -0.004 0.000 0.292 1064 T C -0.332 174.480 174.700 0.187 0.000 1.064 1064 T CA -1.043 61.181 62.100 0.206 0.000 1.011 1064 T CB 1.353 70.384 68.868 0.271 0.000 1.152 1064 T HN 0.369 nan 8.240 nan 0.000 0.510 1065 A N 0.563 123.529 122.820 0.243 0.000 2.409 1065 A HA 0.603 4.921 4.320 -0.004 0.000 0.267 1065 A C 1.457 179.225 177.584 0.306 0.000 1.127 1065 A CA -0.090 52.115 52.037 0.280 0.000 0.795 1065 A CB -0.265 18.941 19.000 0.344 0.000 1.061 1065 A HN 1.224 nan 8.150 nan 0.000 0.502 1066 G N 1.362 110.327 108.800 0.276 0.000 2.464 1066 G HA2 0.018 3.975 3.960 -0.004 0.000 0.217 1066 G HA3 0.018 3.975 3.960 -0.004 0.000 0.217 1066 G C 0.636 175.756 174.900 0.368 0.000 1.138 1066 G CA 0.122 45.402 45.100 0.300 0.000 0.793 1066 G HN 0.793 nan 8.290 nan 0.000 0.539 1067 Q N 0.449 120.431 119.800 0.304 0.000 2.293 1067 Q HA 0.167 4.505 4.340 -0.004 0.000 0.263 1067 Q C 0.855 176.932 176.000 0.128 0.000 1.002 1067 Q CA -0.256 55.643 55.803 0.160 0.000 0.910 1067 Q CB 1.765 30.509 28.738 0.011 0.000 1.185 1067 Q HN 0.498 nan 8.270 nan 0.000 0.401 1068 E N 3.846 124.096 120.200 0.083 0.000 2.130 1068 E HA -0.277 4.071 4.350 -0.004 0.000 0.196 1068 E C 1.585 178.195 176.600 0.017 0.000 0.998 1068 E CA 1.623 58.063 56.400 0.066 0.000 0.806 1068 E CB 0.207 29.914 29.700 0.011 0.000 0.738 1068 E HN 0.603 nan 8.360 nan 0.000 0.459 1069 R N -0.699 119.722 120.500 -0.132 0.000 2.189 1069 R HA -0.080 4.258 4.340 -0.004 0.000 0.223 1069 R C 1.631 177.933 176.300 0.004 0.000 1.092 1069 R CA 1.405 57.409 56.100 -0.161 0.000 0.989 1069 R CB -0.427 29.660 30.300 -0.356 0.000 0.876 1069 R HN 0.219 nan 8.270 nan 0.000 0.457 1070 F N 1.227 121.244 119.950 0.113 0.000 2.727 1070 F HA 0.205 4.730 4.527 -0.003 0.000 0.302 1070 F C 0.689 176.571 175.800 0.136 0.000 1.097 1070 F CA -0.934 57.133 58.000 0.111 0.000 1.330 1070 F CB 0.341 39.405 39.000 0.107 0.000 1.084 1070 F HN -0.033 nan 8.300 nan 0.000 0.578 1071 Q N 1.517 121.507 119.800 0.316 0.000 2.361 1071 Q HA 0.074 4.412 4.340 -0.004 0.000 0.276 1071 Q C 0.388 176.545 176.000 0.260 0.000 1.022 1071 Q CA -0.235 55.746 55.803 0.298 0.000 0.898 1071 Q CB 0.920 29.825 28.738 0.279 0.000 1.246 1071 Q HN 0.169 nan 8.270 nan 0.000 0.410 1072 S N 1.801 117.672 115.700 0.285 0.000 2.564 1072 S HA 0.037 4.505 4.470 -0.004 0.000 0.278 1072 S C 0.706 175.448 174.600 0.236 0.000 1.333 1072 S CA -0.672 57.681 58.200 0.254 0.000 1.048 1072 S CB 0.877 64.254 63.200 0.295 0.000 0.900 1072 S HN 0.614 nan 8.310 nan 0.000 0.505 1073 L N 2.849 124.179 121.223 0.178 0.000 2.109 1073 L HA 0.227 4.565 4.340 -0.004 0.000 0.207 1073 L C 1.369 178.324 176.870 0.142 0.000 1.086 1073 L CA 1.550 56.471 54.840 0.135 0.000 0.760 1073 L CB -1.059 41.061 42.059 0.102 0.000 0.910 1073 L HN 0.913 nan 8.230 nan 0.000 0.437 1074 G N -1.530 107.380 108.800 0.183 0.000 2.395 1074 G HA2 0.453 4.411 3.960 -0.004 0.000 0.283 1074 G HA3 0.453 4.411 3.960 -0.004 0.000 0.283 1074 G C -0.065 175.011 174.900 0.293 0.000 1.178 1074 G CA 0.259 45.474 45.100 0.191 0.000 0.837 1074 G HN 0.272 nan 8.290 nan 0.000 0.518 1075 V N -0.841 119.169 119.914 0.160 0.000 3.172 1075 V HA 0.473 4.591 4.120 -0.004 0.000 0.343 1075 V C 1.601 177.616 176.094 -0.132 0.000 1.429 1075 V CA 0.453 62.771 62.300 0.030 0.000 1.149 1075 V CB -0.011 31.713 31.823 -0.165 0.000 1.106 1075 V HN 0.816 nan 8.190 nan 0.000 0.526 1076 A N 1.612 124.443 122.820 0.018 0.000 2.019 1076 A HA -0.081 4.237 4.320 -0.004 0.000 0.219 1076 A C 1.760 179.293 177.584 -0.086 0.000 1.164 1076 A CA 2.046 54.067 52.037 -0.027 0.000 0.644 1076 A CB -0.744 18.286 19.000 0.050 0.000 0.805 1076 A HN 1.068 nan 8.150 nan 0.000 0.449 1077 F N -2.379 117.508 119.950 -0.104 0.000 2.333 1077 F HA -0.096 4.430 4.527 -0.003 0.000 0.300 1077 F C 1.755 177.299 175.800 -0.428 0.000 1.083 1077 F CA 0.727 58.498 58.000 -0.382 0.000 1.395 1077 F CB -0.806 37.674 39.000 -0.868 0.000 1.056 1077 F HN 0.180 nan 8.300 nan 0.000 0.529 1078 Y N 1.281 120.908 120.300 -1.122 0.000 2.293 1078 Y HA 0.021 4.569 4.550 -0.004 0.000 0.291 1078 Y C 1.400 177.010 175.900 -0.483 0.000 1.137 1078 Y CA 0.570 58.194 58.100 -0.792 0.000 1.202 1078 Y CB -0.466 37.505 38.460 -0.815 0.000 0.990 1078 Y HN -0.069 nan 8.280 nan 0.000 0.537 1079 R N 0.046 120.415 120.500 -0.219 0.000 2.590 1079 R HA 0.203 4.541 4.340 -0.004 0.000 0.274 1079 R C 1.344 177.590 176.300 -0.089 0.000 1.061 1079 R CA 0.864 56.868 56.100 -0.160 0.000 1.081 1079 R CB -0.047 30.177 30.300 -0.126 0.000 0.984 1079 R HN 0.490 nan 8.270 nan 0.000 0.448 1080 G N 0.827 109.604 108.800 -0.037 0.000 2.205 1080 G HA2 -0.351 3.606 3.960 -0.004 0.000 0.261 1080 G HA3 -0.351 3.606 3.960 -0.004 0.000 0.261 1080 G C 0.350 175.299 174.900 0.082 0.000 0.980 1080 G CA 0.130 45.247 45.100 0.028 0.000 0.632 1080 G HN 0.911 nan 8.290 nan 0.000 0.533 1081 A N 0.165 123.041 122.820 0.093 0.000 2.531 1081 A HA 0.466 4.784 4.320 -0.004 0.000 0.236 1081 A C 1.147 178.961 177.584 0.383 0.000 1.062 1081 A CA 1.117 53.285 52.037 0.219 0.000 0.760 1081 A CB 0.255 19.452 19.000 0.329 0.000 0.995 1081 A HN 0.279 nan 8.150 nan 0.000 0.501 1082 D N -0.403 120.149 120.400 0.253 0.000 2.392 1082 D HA 0.153 4.790 4.640 -0.004 0.000 0.206 1082 D C 0.022 176.257 176.300 -0.109 0.000 1.046 1082 D CA 0.758 54.815 54.000 0.095 0.000 0.865 1082 D CB 0.473 41.294 40.800 0.036 0.000 0.969 1082 D HN 0.492 nan 8.370 nan 0.000 0.509 1083 C N 0.386 119.705 119.300 0.031 0.000 3.171 1083 C HA 0.514 4.972 4.460 -0.004 0.000 0.336 1083 C C -1.355 173.575 174.990 -0.100 0.000 1.198 1083 C CA -0.999 57.923 59.018 -0.160 0.000 1.319 1083 C CB 0.821 28.466 27.740 -0.159 0.000 1.682 1083 C HN 0.349 nan 8.230 nan 0.000 0.497 1084 C N 5.532 124.635 119.300 -0.328 0.000 2.345 1084 C HA 0.834 5.292 4.460 -0.004 0.000 0.323 1084 C C -0.558 174.360 174.990 -0.121 0.000 1.276 1084 C CA -0.154 58.594 59.018 -0.451 0.000 1.543 1084 C CB 0.187 27.124 27.740 -1.339 0.000 2.211 1084 C HN 0.807 nan 8.230 nan 0.000 0.493 1085 V N 7.720 127.614 119.914 -0.033 0.000 2.370 1085 V HA 0.415 4.532 4.120 -0.004 0.000 0.279 1085 V C -0.045 176.094 176.094 0.076 0.000 1.029 1085 V CA -0.229 62.077 62.300 0.010 0.000 0.870 1085 V CB 1.248 33.026 31.823 -0.075 0.000 0.984 1085 V HN 0.763 nan 8.190 nan 0.000 0.451 1086 L N 5.835 127.151 121.223 0.155 0.000 2.287 1086 L HA 0.644 4.982 4.340 -0.004 0.000 0.287 1086 L C -0.592 176.367 176.870 0.148 0.000 1.022 1086 L CA -0.603 54.327 54.840 0.150 0.000 0.814 1086 L CB 1.803 44.014 42.059 0.254 0.000 1.217 1086 L HN 0.358 nan 8.230 nan 0.000 0.420 1087 V N 3.825 123.775 119.914 0.060 0.000 2.555 1087 V HA 0.561 4.678 4.120 -0.004 0.000 0.302 1087 V C -0.369 175.814 176.094 0.148 0.000 1.038 1087 V CA -0.580 61.761 62.300 0.069 0.000 0.887 1087 V CB 1.603 33.423 31.823 -0.005 0.000 0.991 1087 V HN 0.594 nan 8.190 nan 0.000 0.434 1088 F N 0.890 120.884 119.950 0.073 0.000 2.675 1088 F HA 0.814 5.339 4.527 -0.003 0.000 0.324 1088 F C -0.882 174.978 175.800 0.099 0.000 1.106 1088 F CA -1.140 56.915 58.000 0.092 0.000 0.970 1088 F CB 1.685 40.775 39.000 0.149 0.000 1.385 1088 F HN 0.411 nan 8.300 nan 0.000 0.489 1089 D N 1.382 121.879 120.400 0.161 0.000 2.349 1089 D HA 0.232 4.870 4.640 -0.004 0.000 0.232 1089 D C 1.010 177.396 176.300 0.143 0.000 1.071 1089 D CA -0.476 53.543 54.000 0.032 0.000 0.832 1089 D CB 2.072 42.926 40.800 0.090 0.000 1.086 1089 D HN 0.670 nan 8.370 nan 0.000 0.504 1090 V N 2.249 122.152 119.914 -0.018 0.000 2.867 1090 V HA -0.136 3.982 4.120 -0.004 0.000 0.260 1090 V C 1.610 177.770 176.094 0.110 0.000 1.099 1090 V CA 2.173 64.546 62.300 0.122 0.000 1.122 1090 V CB -1.414 30.431 31.823 0.036 0.000 0.708 1090 V HN 0.686 nan 8.190 nan 0.000 0.490 1091 T N -2.394 112.205 114.554 0.075 0.000 3.107 1091 T HA 0.543 4.890 4.350 -0.004 0.000 0.249 1091 T C 0.717 175.461 174.700 0.073 0.000 1.096 1091 T CA 0.507 62.642 62.100 0.059 0.000 1.012 1091 T CB -0.004 68.886 68.868 0.036 0.000 0.977 1091 T HN 1.084 nan 8.240 nan 0.000 0.527 1092 A N 2.158 125.048 122.820 0.116 0.000 2.586 1092 A HA 0.684 5.002 4.320 -0.004 0.000 0.320 1092 A C -1.949 175.726 177.584 0.151 0.000 1.281 1092 A CA -1.577 50.529 52.037 0.115 0.000 0.775 1092 A CB 1.229 20.294 19.000 0.108 0.000 1.122 1092 A HN 0.081 nan 8.150 nan 0.000 0.470 1093 P HA -0.178 nan 4.420 nan 0.000 0.217 1093 P C 1.135 178.504 177.300 0.114 0.000 1.148 1093 P CA 1.265 64.427 63.100 0.102 0.000 0.828 1093 P CB 0.253 31.984 31.700 0.052 0.000 0.783 1094 N N -1.214 117.540 118.700 0.089 0.000 2.223 1094 N HA -0.106 4.632 4.740 -0.004 0.000 0.185 1094 N C 1.661 177.224 175.510 0.089 0.000 1.016 1094 N CA 1.935 55.026 53.050 0.068 0.000 0.863 1094 N CB -1.097 37.423 38.487 0.056 0.000 0.983 1094 N HN 0.316 nan 8.380 nan 0.000 0.429 1095 T N -2.512 112.130 114.554 0.148 0.000 3.023 1095 T HA -0.036 4.311 4.350 -0.004 0.000 0.266 1095 T C 1.769 176.573 174.700 0.173 0.000 1.093 1095 T CA 0.253 62.474 62.100 0.201 0.000 1.129 1095 T CB -0.490 68.529 68.868 0.253 0.000 0.899 1095 T HN 0.205 nan 8.240 nan 0.000 0.491 1096 F N 1.993 121.881 119.950 -0.103 0.000 2.234 1096 F HA 0.289 4.813 4.527 -0.004 0.000 0.296 1096 F C 2.153 177.687 175.800 -0.444 0.000 1.089 1096 F CA 0.541 58.223 58.000 -0.530 0.000 1.343 1096 F CB 0.024 38.580 39.000 -0.740 0.000 1.040 1096 F HN -0.022 nan 8.300 nan 0.000 0.498 1097 K N -0.274 119.983 120.400 -0.238 0.000 2.442 1097 K HA -0.073 4.245 4.320 -0.004 0.000 0.198 1097 K C 1.545 177.979 176.600 -0.277 0.000 1.042 1097 K CA 1.469 57.575 56.287 -0.302 0.000 0.958 1097 K CB -0.394 32.045 32.500 -0.101 0.000 0.766 1097 K HN 0.386 nan 8.250 nan 0.000 0.474 1098 T N -1.521 112.925 114.554 -0.179 0.000 3.107 1098 T HA 0.164 4.512 4.350 -0.004 0.000 0.249 1098 T C 1.667 176.327 174.700 -0.067 0.000 1.096 1098 T CA -0.102 61.934 62.100 -0.106 0.000 1.012 1098 T CB -0.126 68.753 68.868 0.018 0.000 0.977 1098 T HN 0.033 nan 8.240 nan 0.000 0.527 1099 L N 0.952 122.006 121.223 -0.280 0.000 2.079 1099 L HA -0.084 4.253 4.340 -0.004 0.000 0.210 1099 L C 2.558 179.416 176.870 -0.021 0.000 1.081 1099 L CA 1.398 56.073 54.840 -0.274 0.000 0.752 1099 L CB -0.542 40.857 42.059 -1.100 0.000 0.896 1099 L HN 0.258 nan 8.230 nan 0.000 0.433 1100 D N -0.422 119.970 120.400 -0.013 0.000 2.144 1100 D HA -0.129 4.509 4.640 -0.004 0.000 0.199 1100 D C 2.335 178.675 176.300 0.065 0.000 0.984 1100 D CA 1.309 55.415 54.000 0.177 0.000 0.834 1100 D CB 0.173 41.062 40.800 0.149 0.000 0.955 1100 D HN 0.220 nan 8.370 nan 0.000 0.465 1101 S N -0.163 115.510 115.700 -0.045 0.000 2.383 1101 S HA -0.141 4.327 4.470 -0.004 0.000 0.227 1101 S C 1.746 176.297 174.600 -0.081 0.000 1.026 1101 S CA 0.664 58.780 58.200 -0.140 0.000 0.981 1101 S CB -0.327 62.684 63.200 -0.315 0.000 0.818 1101 S HN 0.434 nan 8.310 nan 0.000 0.472 1102 W N 1.686 123.021 121.300 0.059 0.000 2.381 1102 W HA 0.053 4.711 4.660 -0.003 0.000 0.301 1102 W C 2.696 179.337 176.519 0.202 0.000 1.205 1102 W CA 0.502 57.927 57.345 0.133 0.000 1.285 1102 W CB -0.157 29.381 29.460 0.131 0.000 1.133 1102 W HN 0.175 nan 8.180 nan 0.000 0.521 1103 R N 0.769 121.495 120.500 0.376 0.000 2.073 1103 R HA -0.172 4.166 4.340 -0.004 0.000 0.234 1103 R C 1.555 178.017 176.300 0.269 0.000 1.134 1103 R CA 2.234 58.484 56.100 0.251 0.000 0.952 1103 R CB -0.472 29.822 30.300 -0.010 0.000 0.850 1103 R HN 0.020 nan 8.270 nan 0.000 0.433 1104 D N 0.168 120.659 120.400 0.152 0.000 2.117 1104 D HA -0.188 4.449 4.640 -0.004 0.000 0.198 1104 D C 1.672 178.016 176.300 0.073 0.000 0.982 1104 D CA 1.254 55.304 54.000 0.082 0.000 0.828 1104 D CB -0.232 40.576 40.800 0.012 0.000 0.967 1104 D HN 0.446 nan 8.370 nan 0.000 0.464 1105 E N -0.426 119.829 120.200 0.092 0.000 2.077 1105 E HA -0.193 4.154 4.350 -0.004 0.000 0.193 1105 E C 1.990 178.600 176.600 0.017 0.000 0.989 1105 E CA 0.550 56.965 56.400 0.025 0.000 0.800 1105 E CB -0.211 29.526 29.700 0.062 0.000 0.746 1105 E HN 0.267 nan 8.360 nan 0.000 0.452 1106 F N 1.298 121.331 119.950 0.139 0.000 2.102 1106 F HA -0.149 4.375 4.527 -0.004 0.000 0.298 1106 F C 1.960 177.748 175.800 -0.020 0.000 1.105 1106 F CA 1.335 59.422 58.000 0.146 0.000 1.239 1106 F CB -0.154 39.060 39.000 0.357 0.000 0.991 1106 F HN -0.011 nan 8.300 nan 0.000 0.474 1107 L N -0.039 121.248 121.223 0.107 0.000 2.083 1107 L HA -0.231 4.107 4.340 -0.004 0.000 0.209 1107 L C 2.457 179.185 176.870 -0.237 0.000 1.083 1107 L CA 1.321 56.121 54.840 -0.067 0.000 0.752 1107 L CB -0.659 41.463 42.059 0.105 0.000 0.899 1107 L HN 0.218 nan 8.230 nan 0.000 0.433 1108 I N -0.785 119.665 120.570 -0.200 0.000 2.202 1108 I HA -0.257 3.911 4.170 -0.004 0.000 0.242 1108 I C 2.648 178.562 176.117 -0.338 0.000 1.091 1108 I CA 1.014 62.181 61.300 -0.222 0.000 1.368 1108 I CB -0.254 37.642 38.000 -0.173 0.000 1.058 1108 I HN 0.341 nan 8.210 nan 0.000 0.410 1109 Q N 0.534 120.032 119.800 -0.504 0.000 2.123 1109 Q HA -0.026 4.312 4.340 -0.004 0.000 0.199 1109 Q C 2.331 177.981 176.000 -0.583 0.000 0.966 1109 Q CA 1.653 57.069 55.803 -0.646 0.000 0.845 1109 Q CB -0.423 27.590 28.738 -1.210 0.000 0.907 1109 Q HN 0.534 nan 8.270 nan 0.000 0.439 1110 A N 0.485 122.868 122.820 -0.728 0.000 2.072 1110 A HA 0.047 4.364 4.320 -0.004 0.000 0.216 1110 A C 0.953 178.275 177.584 -0.438 0.000 1.156 1110 A CA 0.550 52.195 52.037 -0.653 0.000 0.701 1110 A CB 0.012 18.290 19.000 -1.204 0.000 0.816 1110 A HN 0.211 nan 8.150 nan 0.000 0.458 1111 S N 0.513 115.979 115.700 -0.390 0.000 3.477 1111 S HA -0.095 4.373 4.470 -0.004 0.000 0.371 1111 S C -2.055 172.430 174.600 -0.190 0.000 0.965 1111 S CA 0.667 58.723 58.200 -0.240 0.000 1.239 1111 S CB -1.513 61.579 63.200 -0.180 0.000 0.918 1111 S HN 0.747 nan 8.310 nan 0.000 0.498 1112 P HA 0.237 nan 4.420 nan 0.000 0.274 1112 P C 0.198 177.468 177.300 -0.051 0.000 1.231 1112 P CA -0.552 62.489 63.100 -0.099 0.000 0.790 1112 P CB 0.647 32.297 31.700 -0.083 0.000 0.951 1113 R N 1.250 121.718 120.500 -0.053 0.000 2.594 1113 R HA 0.050 4.387 4.340 -0.004 0.000 0.272 1113 R C -0.050 176.229 176.300 -0.034 0.000 1.074 1113 R CA 0.071 56.111 56.100 -0.100 0.000 1.105 1113 R CB -0.217 29.931 30.300 -0.254 0.000 1.008 1113 R HN 0.545 nan 8.270 nan 0.000 0.472 1114 D N 2.898 123.280 120.400 -0.030 0.000 2.737 1114 D HA -0.090 4.548 4.640 -0.004 0.000 0.238 1114 D C -1.608 174.745 176.300 0.087 0.000 1.157 1114 D CA 0.385 54.394 54.000 0.014 0.000 0.694 1114 D CB 0.100 40.900 40.800 -0.001 0.000 1.021 1114 D HN 0.504 nan 8.370 nan 0.000 0.420 1115 P HA -0.184 nan 4.420 nan 0.000 0.218 1115 P C 1.185 178.615 177.300 0.217 0.000 1.148 1115 P CA 0.989 64.187 63.100 0.163 0.000 0.822 1115 P CB 0.263 32.021 31.700 0.098 0.000 0.784 1116 E N -0.315 119.958 120.200 0.122 0.000 2.268 1116 E HA -0.079 4.269 4.350 -0.004 0.000 0.195 1116 E C 1.248 177.916 176.600 0.112 0.000 0.995 1116 E CA 0.658 57.115 56.400 0.096 0.000 0.836 1116 E CB -0.545 29.169 29.700 0.024 0.000 0.763 1116 E HN 0.408 nan 8.360 nan 0.000 0.491 1117 N N -0.037 118.734 118.700 0.119 0.000 2.236 1117 N HA 0.004 4.742 4.740 -0.004 0.000 0.196 1117 N C -0.036 175.532 175.510 0.096 0.000 1.114 1117 N CA -0.175 52.925 53.050 0.084 0.000 0.859 1117 N CB 0.145 38.654 38.487 0.037 0.000 0.982 1117 N HN 0.056 nan 8.380 nan 0.000 0.493 1118 F N 4.277 124.267 119.950 0.066 0.000 2.572 1118 F HA 0.143 4.668 4.527 -0.004 0.000 0.370 1118 F C -1.807 173.950 175.800 -0.071 0.000 1.103 1118 F CA -1.726 56.269 58.000 -0.009 0.000 1.286 1118 F CB 0.619 39.620 39.000 0.001 0.000 1.105 1118 F HN -0.046 nan 8.300 nan 0.000 0.583 1119 P HA 0.136 nan 4.420 nan 0.000 0.276 1119 P C -1.274 175.786 177.300 -0.400 0.000 1.264 1119 P CA 0.411 63.241 63.100 -0.450 0.000 0.769 1119 P CB 0.066 31.489 31.700 -0.461 0.000 0.840 1120 F N 2.020 121.970 119.950 0.000 0.000 2.522 1120 F HA 0.517 5.041 4.527 -0.004 0.000 0.324 1120 F C 0.222 176.052 175.800 0.051 0.000 1.077 1120 F CA -0.883 57.139 58.000 0.036 0.000 0.944 1120 F CB 2.068 41.123 39.000 0.092 0.000 1.175 1120 F HN -0.007 nan 8.300 nan 0.000 0.468 1121 V N 3.118 123.184 119.914 0.254 0.000 2.577 1121 V HA 0.473 4.591 4.120 -0.004 0.000 0.303 1121 V C -0.882 175.379 176.094 0.278 0.000 1.042 1121 V CA -0.847 61.592 62.300 0.230 0.000 0.872 1121 V CB 1.977 33.859 31.823 0.099 0.000 0.998 1121 V HN 0.489 nan 8.190 nan 0.000 0.423 1122 V N 6.167 126.312 119.914 0.385 0.000 2.427 1122 V HA 0.523 4.641 4.120 -0.004 0.000 0.286 1122 V C -0.289 176.061 176.094 0.426 0.000 1.034 1122 V CA -0.494 62.082 62.300 0.460 0.000 0.893 1122 V CB 1.671 33.879 31.823 0.642 0.000 0.982 1122 V HN 0.632 nan 8.190 nan 0.000 0.452 1123 L N 4.367 125.752 121.223 0.271 0.000 2.319 1123 L HA 0.634 4.971 4.340 -0.004 0.000 0.281 1123 L C 0.672 177.467 176.870 -0.126 0.000 1.005 1123 L CA -0.459 54.419 54.840 0.063 0.000 0.828 1123 L CB 1.694 43.731 42.059 -0.036 0.000 1.227 1123 L HN 0.759 nan 8.230 nan 0.000 0.415 1124 G N 2.703 111.336 108.800 -0.278 0.000 2.457 1124 G HA2 0.151 4.109 3.960 -0.004 0.000 0.316 1124 G HA3 0.151 4.109 3.960 -0.004 0.000 0.316 1124 G C -0.498 174.112 174.900 -0.482 0.000 1.030 1124 G CA -0.303 44.285 45.100 -0.854 0.000 1.073 1124 G HN 0.692 nan 8.290 nan 0.000 0.430 1125 N N 1.648 120.082 118.700 -0.443 0.000 2.476 1125 N HA 0.251 4.989 4.740 -0.004 0.000 0.276 1125 N C 0.075 175.497 175.510 -0.147 0.000 1.204 1125 N CA -0.604 52.320 53.050 -0.208 0.000 0.974 1125 N CB 0.546 38.959 38.487 -0.122 0.000 1.204 1125 N HN 0.428 nan 8.380 nan 0.000 0.543 1126 K N 0.676 121.024 120.400 -0.085 0.000 3.218 1126 K HA -0.118 4.200 4.320 -0.004 0.000 0.276 1126 K C 1.076 177.644 176.600 -0.053 0.000 1.173 1126 K CA 0.517 56.773 56.287 -0.053 0.000 0.812 1126 K CB -2.047 30.439 32.500 -0.023 0.000 1.275 1126 K HN 0.628 nan 8.250 nan 0.000 0.504 1127 I N -1.541 118.989 120.570 -0.066 0.000 2.916 1127 I HA -0.167 4.001 4.170 -0.004 0.000 0.267 1127 I C 1.855 177.948 176.117 -0.040 0.000 1.263 1127 I CA 1.437 62.708 61.300 -0.048 0.000 1.471 1127 I CB -0.322 37.648 38.000 -0.049 0.000 1.089 1127 I HN 0.171 nan 8.210 nan 0.000 0.468 1128 D N 2.243 122.611 120.400 -0.053 0.000 2.264 1128 D HA -0.088 4.550 4.640 -0.004 0.000 0.208 1128 D C 1.060 177.339 176.300 -0.034 0.000 0.966 1128 D CA 0.470 54.439 54.000 -0.052 0.000 0.864 1128 D CB -0.202 40.549 40.800 -0.081 0.000 0.933 1128 D HN 0.422 nan 8.370 nan 0.000 0.499 1129 L N 1.051 122.259 121.223 -0.025 0.000 2.452 1129 L HA 0.080 4.418 4.340 -0.004 0.000 0.267 1129 L C 1.719 178.585 176.870 -0.006 0.000 1.188 1129 L CA -0.288 54.545 54.840 -0.011 0.000 0.821 1129 L CB 0.774 42.832 42.059 -0.002 0.000 1.102 1129 L HN -0.157 nan 8.230 nan 0.000 0.470 1130 E N 1.015 121.214 120.200 -0.001 0.000 2.216 1130 E HA -0.104 4.243 4.350 -0.004 0.000 0.192 1130 E C 0.386 176.988 176.600 0.004 0.000 0.988 1130 E CA 0.590 56.990 56.400 0.001 0.000 0.834 1130 E CB 0.008 29.709 29.700 0.002 0.000 0.772 1130 E HN 0.622 nan 8.360 nan 0.000 0.479 1131 N N 2.025 120.729 118.700 0.007 0.000 2.843 1131 N HA -0.016 4.721 4.740 -0.004 0.000 0.284 1131 N C -0.158 175.361 175.510 0.014 0.000 1.274 1131 N CA -0.018 53.039 53.050 0.010 0.000 1.045 1131 N CB -0.145 38.350 38.487 0.013 0.000 1.370 1131 N HN 0.022 nan 8.380 nan 0.000 0.525 1132 R N 0.461 120.969 120.500 0.012 0.000 2.623 1132 R HA -0.000 4.337 4.340 -0.004 0.000 0.271 1132 R C 0.382 176.692 176.300 0.017 0.000 1.043 1132 R CA 0.516 56.627 56.100 0.018 0.000 1.083 1132 R CB 0.636 30.945 30.300 0.016 0.000 0.974 1132 R HN 0.301 nan 8.270 nan 0.000 0.436 1133 Q N 1.989 121.803 119.800 0.023 0.000 2.210 1133 Q HA 0.177 4.515 4.340 -0.004 0.000 0.252 1133 Q C -0.723 175.268 176.000 -0.016 0.000 0.811 1133 Q CA -0.109 55.699 55.803 0.009 0.000 0.953 1133 Q CB 1.570 30.319 28.738 0.019 0.000 1.136 1133 Q HN 0.377 nan 8.270 nan 0.000 0.491 1134 V N 1.854 121.763 119.914 -0.008 0.000 2.350 1134 V HA 0.496 4.614 4.120 -0.004 0.000 0.276 1134 V C -0.044 176.001 176.094 -0.082 0.000 1.028 1134 V CA -0.652 61.583 62.300 -0.107 0.000 0.860 1134 V CB 1.052 32.806 31.823 -0.115 0.000 0.990 1134 V HN 0.202 nan 8.190 nan 0.000 0.453 1135 A N 3.941 126.683 122.820 -0.130 0.000 2.425 1135 A HA 0.394 4.711 4.320 -0.004 0.000 0.249 1135 A C 1.464 179.007 177.584 -0.069 0.000 1.084 1135 A CA 0.112 52.106 52.037 -0.072 0.000 0.781 1135 A CB 0.266 19.225 19.000 -0.068 0.000 1.019 1135 A HN 0.867 nan 8.150 nan 0.000 0.490 1136 T N 1.270 115.836 114.554 0.020 0.000 2.699 1136 T HA -0.192 4.156 4.350 -0.004 0.000 0.268 1136 T C 1.927 176.622 174.700 -0.007 0.000 1.036 1136 T CA 1.979 64.129 62.100 0.084 0.000 1.147 1136 T CB -0.201 68.747 68.868 0.133 0.000 0.862 1136 T HN 0.776 nan 8.240 nan 0.000 0.446 1137 K N 0.906 121.296 120.400 -0.018 0.000 2.097 1137 K HA -0.120 4.198 4.320 -0.004 0.000 0.206 1137 K C 2.488 179.060 176.600 -0.048 0.000 1.049 1137 K CA 1.191 57.462 56.287 -0.027 0.000 0.933 1137 K CB -0.088 32.401 32.500 -0.019 0.000 0.717 1137 K HN 0.204 nan 8.250 nan 0.000 0.442 1138 R N 0.017 120.459 120.500 -0.096 0.000 2.073 1138 R HA -0.066 4.272 4.340 -0.004 0.000 0.229 1138 R C 2.109 178.354 176.300 -0.091 0.000 1.120 1138 R CA 1.247 57.286 56.100 -0.101 0.000 0.967 1138 R CB -0.247 29.932 30.300 -0.201 0.000 0.862 1138 R HN 0.264 nan 8.270 nan 0.000 0.436 1139 A N 0.483 123.126 122.820 -0.295 0.000 1.898 1139 A HA -0.191 4.127 4.320 -0.004 0.000 0.216 1139 A C 2.046 179.508 177.584 -0.204 0.000 1.181 1139 A CA 1.365 53.238 52.037 -0.273 0.000 0.620 1139 A CB -0.472 18.217 19.000 -0.517 0.000 0.819 1139 A HN 0.406 nan 8.150 nan 0.000 0.442 1140 Q N -0.010 119.647 119.800 -0.239 0.000 2.167 1140 Q HA 0.017 4.355 4.340 -0.004 0.000 0.202 1140 Q C 1.974 178.012 176.000 0.064 0.000 0.970 1140 Q CA 1.926 57.673 55.803 -0.094 0.000 0.855 1140 Q CB -0.598 28.129 28.738 -0.018 0.000 0.911 1140 Q HN 0.546 nan 8.270 nan 0.000 0.438 1141 A N -0.772 122.098 122.820 0.084 0.000 1.898 1141 A HA -0.158 4.160 4.320 -0.004 0.000 0.216 1141 A C 1.921 179.617 177.584 0.188 0.000 1.181 1141 A CA 1.297 53.413 52.037 0.131 0.000 0.620 1141 A CB -1.246 17.817 19.000 0.104 0.000 0.819 1141 A HN 0.696 nan 8.150 nan 0.000 0.442 1142 W N 0.199 121.531 121.300 0.054 0.000 2.355 1142 W HA -0.223 4.435 4.660 -0.003 0.000 0.309 1142 W C 2.325 178.837 176.519 -0.012 0.000 1.206 1142 W CA 1.884 59.238 57.345 0.015 0.000 1.284 1142 W CB -0.608 28.855 29.460 0.006 0.000 1.145 1142 W HN 0.361 nan 8.180 nan 0.000 0.502 1143 C N -0.935 118.473 119.300 0.181 0.000 2.429 1143 C HA -0.219 4.238 4.460 -0.004 0.000 0.277 1143 C C 2.510 177.450 174.990 -0.083 0.000 1.262 1143 C CA 1.263 60.300 59.018 0.030 0.000 1.733 1143 C CB -1.799 26.048 27.740 0.178 0.000 2.010 1143 C HN 0.513 nan 8.230 nan 0.000 0.483 1144 Y N 2.336 122.584 120.300 -0.087 0.000 2.224 1144 Y HA -0.208 4.340 4.550 -0.004 0.000 0.289 1144 Y C 2.679 178.488 175.900 -0.151 0.000 1.146 1144 Y CA 1.926 59.972 58.100 -0.090 0.000 1.182 1144 Y CB -0.191 38.240 38.460 -0.049 0.000 0.983 1144 Y HN 0.417 nan 8.280 nan 0.000 0.524 1145 S N -0.786 114.772 115.700 -0.236 0.000 2.515 1145 S HA -0.044 4.423 4.470 -0.004 0.000 0.231 1145 S C 0.928 175.255 174.600 -0.455 0.000 0.987 1145 S CA 0.415 58.420 58.200 -0.325 0.000 0.936 1145 S CB -0.188 62.859 63.200 -0.255 0.000 0.766 1145 S HN 0.197 nan 8.310 nan 0.000 0.528 1146 K N 2.175 122.244 120.400 -0.552 0.000 3.095 1146 K HA 0.272 4.590 4.320 -0.004 0.000 0.220 1146 K C -0.057 176.332 176.600 -0.351 0.000 1.216 1146 K CA -0.263 55.699 56.287 -0.541 0.000 1.167 1146 K CB -0.718 31.295 32.500 -0.811 0.000 1.199 1146 K HN 0.342 nan 8.250 nan 0.000 0.458 1147 N N 2.384 120.879 118.700 -0.343 0.000 2.738 1147 N HA -0.254 4.484 4.740 -0.004 0.000 0.249 1147 N C -0.571 174.798 175.510 -0.235 0.000 1.047 1147 N CA 0.896 53.782 53.050 -0.274 0.000 0.707 1147 N CB -1.770 36.629 38.487 -0.147 0.000 0.937 1147 N HN 0.754 nan 8.380 nan 0.000 0.545 1148 N N -0.998 117.505 118.700 -0.329 0.000 2.727 1148 N HA -0.224 4.514 4.740 -0.004 0.000 0.251 1148 N C -0.159 175.338 175.510 -0.021 0.000 1.040 1148 N CA 0.762 53.722 53.050 -0.151 0.000 0.712 1148 N CB -1.071 37.358 38.487 -0.096 0.000 0.912 1148 N HN 0.625 nan 8.380 nan 0.000 0.545 1149 I N -1.953 118.612 120.570 -0.009 0.000 2.581 1149 I HA 0.518 4.685 4.170 -0.004 0.000 0.288 1149 I C -2.115 174.080 176.117 0.130 0.000 1.047 1149 I CA -1.863 59.487 61.300 0.083 0.000 1.374 1149 I CB 0.685 38.762 38.000 0.128 0.000 1.423 1149 I HN -0.083 nan 8.210 nan 0.000 0.549 1150 P HA 0.080 nan 4.420 nan 0.000 0.268 1150 P C -1.439 175.965 177.300 0.173 0.000 1.205 1150 P CA 0.433 63.589 63.100 0.093 0.000 0.771 1150 P CB 0.159 31.941 31.700 0.137 0.000 0.858 1151 Y N 3.696 123.897 120.300 -0.166 0.000 2.391 1151 Y HA 0.629 5.176 4.550 -0.004 0.000 0.341 1151 Y C -1.668 174.017 175.900 -0.357 0.000 0.965 1151 Y CA -1.304 56.762 58.100 -0.057 0.000 1.067 1151 Y CB 0.950 39.446 38.460 0.060 0.000 1.199 1151 Y HN 0.195 nan 8.280 nan 0.000 0.450 1152 F N 3.447 123.096 119.950 -0.501 0.000 2.556 1152 F HA 0.461 4.986 4.527 -0.003 0.000 0.314 1152 F C -0.393 174.985 175.800 -0.704 0.000 1.106 1152 F CA -1.011 56.675 58.000 -0.524 0.000 0.911 1152 F CB 2.013 40.859 39.000 -0.256 0.000 1.190 1152 F HN 0.375 nan 8.300 nan 0.000 0.448 1153 E N 1.841 121.812 120.200 -0.382 0.000 2.134 1153 E HA 0.466 4.814 4.350 -0.004 0.000 0.278 1153 E C -0.526 176.001 176.600 -0.122 0.000 0.959 1153 E CA -0.504 55.728 56.400 -0.279 0.000 0.783 1153 E CB 1.810 31.396 29.700 -0.191 0.000 1.095 1153 E HN 0.693 nan 8.360 nan 0.000 0.399 1154 T N -0.688 113.795 114.554 -0.119 0.000 2.907 1154 T HA 0.546 4.894 4.350 -0.004 0.000 0.290 1154 T C -0.336 174.316 174.700 -0.081 0.000 1.066 1154 T CA -0.945 61.108 62.100 -0.079 0.000 1.012 1154 T CB 1.888 70.714 68.868 -0.070 0.000 1.184 1154 T HN 0.203 nan 8.240 nan 0.000 0.522 1155 S N -0.491 115.168 115.700 -0.070 0.000 2.733 1155 S HA 0.605 5.073 4.470 -0.004 0.000 0.294 1155 S C 0.931 175.472 174.600 -0.099 0.000 1.149 1155 S CA -0.200 57.944 58.200 -0.093 0.000 1.034 1155 S CB 0.753 63.886 63.200 -0.112 0.000 1.015 1155 S HN 1.108 nan 8.310 nan 0.000 0.486 1156 A N 4.978 127.749 122.820 -0.081 0.000 1.970 1156 A HA 0.079 4.397 4.320 -0.004 0.000 0.216 1156 A C 1.946 179.340 177.584 -0.317 0.000 1.170 1156 A CA 1.304 53.319 52.037 -0.036 0.000 0.645 1156 A CB -0.422 18.670 19.000 0.152 0.000 0.816 1156 A HN 0.821 nan 8.150 nan 0.000 0.447 1157 K N -0.052 119.926 120.400 -0.704 0.000 2.026 1157 K HA -0.135 4.183 4.320 -0.004 0.000 0.208 1157 K C 1.271 177.473 176.600 -0.662 0.000 1.048 1157 K CA 1.813 57.248 56.287 -1.420 0.000 0.929 1157 K CB -0.118 31.762 32.500 -1.032 0.000 0.713 1157 K HN 0.509 nan 8.250 nan 0.000 0.439 1158 E N -0.845 119.145 120.200 -0.351 0.000 2.465 1158 E HA 0.200 4.548 4.350 -0.004 0.000 0.195 1158 E C -0.616 175.910 176.600 -0.123 0.000 1.028 1158 E CA 0.288 56.571 56.400 -0.195 0.000 0.899 1158 E CB 0.830 30.447 29.700 -0.139 0.000 1.032 1158 E HN 0.433 nan 8.360 nan 0.000 0.468 1159 A N 1.239 123.988 122.820 -0.118 0.000 2.610 1159 A HA -0.219 4.099 4.320 -0.004 0.000 0.299 1159 A C 0.020 177.584 177.584 -0.034 0.000 1.487 1159 A CA 0.577 52.584 52.037 -0.049 0.000 0.743 1159 A CB -2.281 16.703 19.000 -0.027 0.000 1.070 1159 A HN 0.338 nan 8.150 nan 0.000 0.439 1160 I N 0.369 120.913 120.570 -0.044 0.000 2.312 1160 I HA 0.294 4.462 4.170 -0.004 0.000 0.290 1160 I C 1.137 177.241 176.117 -0.022 0.000 1.008 1160 I CA -0.420 60.861 61.300 -0.031 0.000 1.226 1160 I CB 0.913 38.887 38.000 -0.042 0.000 1.371 1160 I HN 0.481 nan 8.210 nan 0.000 0.468 1161 N N 3.348 122.044 118.700 -0.007 0.000 2.828 1161 N HA -0.159 4.578 4.740 -0.004 0.000 0.248 1161 N C 1.011 176.491 175.510 -0.051 0.000 1.044 1161 N CA 0.792 53.837 53.050 -0.008 0.000 0.851 1161 N CB -0.538 37.957 38.487 0.014 0.000 1.136 1161 N HN 0.416 nan 8.380 nan 0.000 0.572 1162 V N 0.439 120.349 119.914 -0.006 0.000 2.283 1162 V HA -0.163 3.954 4.120 -0.004 0.000 0.243 1162 V C 2.298 178.433 176.094 0.068 0.000 1.039 1162 V CA 2.229 64.556 62.300 0.045 0.000 1.016 1162 V CB -0.266 31.618 31.823 0.100 0.000 0.650 1162 V HN 0.223 nan 8.190 nan 0.000 0.449 1163 E N 0.124 120.375 120.200 0.084 0.000 2.058 1163 E HA -0.261 4.087 4.350 -0.004 0.000 0.194 1163 E C 2.274 178.878 176.600 0.008 0.000 0.997 1163 E CA 1.773 58.244 56.400 0.119 0.000 0.801 1163 E CB -0.321 29.441 29.700 0.102 0.000 0.746 1163 E HN 0.638 nan 8.360 nan 0.000 0.450 1164 Q N -0.539 119.228 119.800 -0.057 0.000 2.061 1164 Q HA -0.204 4.133 4.340 -0.004 0.000 0.204 1164 Q C 2.073 177.808 176.000 -0.441 0.000 0.984 1164 Q CA 1.823 57.555 55.803 -0.119 0.000 0.846 1164 Q CB -0.271 28.455 28.738 -0.019 0.000 0.902 1164 Q HN 0.316 nan 8.270 nan 0.000 0.421 1165 A N 0.021 122.389 122.820 -0.753 0.000 1.883 1165 A HA -0.175 4.143 4.320 -0.004 0.000 0.217 1165 A C 1.754 178.838 177.584 -0.833 0.000 1.186 1165 A CA 1.380 52.585 52.037 -1.387 0.000 0.624 1165 A CB -0.993 17.377 19.000 -1.049 0.000 0.822 1165 A HN 0.512 nan 8.150 nan 0.000 0.444 1166 F N 0.111 119.718 119.950 -0.572 0.000 2.451 1166 F HA -0.116 4.410 4.527 -0.003 0.000 0.299 1166 F C 2.630 178.248 175.800 -0.304 0.000 1.101 1166 F CA 1.451 59.114 58.000 -0.563 0.000 1.436 1166 F CB -0.167 38.090 39.000 -1.238 0.000 1.074 1166 F HN 0.322 nan 8.300 nan 0.000 0.553 1167 Q N -0.708 119.041 119.800 -0.085 0.000 2.079 1167 Q HA -0.144 4.193 4.340 -0.004 0.000 0.200 1167 Q C 2.155 178.138 176.000 -0.030 0.000 0.974 1167 Q CA 1.930 57.730 55.803 -0.006 0.000 0.840 1167 Q CB -0.328 28.417 28.738 0.012 0.000 0.898 1167 Q HN 0.280 nan 8.270 nan 0.000 0.430 1168 T N 1.011 115.513 114.554 -0.088 0.000 2.812 1168 T HA -0.057 4.291 4.350 -0.004 0.000 0.264 1168 T C 1.832 176.497 174.700 -0.058 0.000 1.042 1168 T CA 0.743 62.837 62.100 -0.010 0.000 1.140 1168 T CB -0.113 68.846 68.868 0.151 0.000 0.870 1168 T HN 0.178 nan 8.240 nan 0.000 0.445 1169 I N 1.375 121.841 120.570 -0.174 0.000 2.163 1169 I HA -0.226 3.941 4.170 -0.004 0.000 0.243 1169 I C 2.852 178.931 176.117 -0.064 0.000 1.085 1169 I CA 1.276 62.474 61.300 -0.171 0.000 1.347 1169 I CB -0.404 37.371 38.000 -0.375 0.000 1.044 1169 I HN 0.195 nan 8.210 nan 0.000 0.408 1170 A N 0.551 123.366 122.820 -0.009 0.000 1.898 1170 A HA -0.230 4.088 4.320 -0.004 0.000 0.216 1170 A C 2.433 180.029 177.584 0.020 0.000 1.181 1170 A CA 1.708 53.772 52.037 0.045 0.000 0.620 1170 A CB -0.610 18.448 19.000 0.098 0.000 0.819 1170 A HN 0.372 nan 8.150 nan 0.000 0.442 1171 R N -0.290 120.216 120.500 0.011 0.000 2.081 1171 R HA -0.156 4.182 4.340 -0.004 0.000 0.235 1171 R C 1.644 177.936 176.300 -0.013 0.000 1.131 1171 R CA 1.858 57.964 56.100 0.009 0.000 0.960 1171 R CB -0.308 30.004 30.300 0.019 0.000 0.856 1171 R HN 0.489 nan 8.270 nan 0.000 0.436 1172 N N 0.584 119.265 118.700 -0.031 0.000 2.188 1172 N HA -0.088 4.650 4.740 -0.004 0.000 0.184 1172 N C 1.514 176.958 175.510 -0.110 0.000 1.018 1172 N CA 1.422 54.431 53.050 -0.069 0.000 0.858 1172 N CB -0.348 38.094 38.487 -0.075 0.000 0.989 1172 N HN 0.332 nan 8.380 nan 0.000 0.426 1173 A N 0.841 123.607 122.820 -0.090 0.000 1.902 1173 A HA -0.069 4.248 4.320 -0.004 0.000 0.217 1173 A C 2.158 179.713 177.584 -0.048 0.000 1.181 1173 A CA 0.933 52.918 52.037 -0.088 0.000 0.623 1173 A CB -0.735 18.248 19.000 -0.029 0.000 0.818 1173 A HN 0.235 nan 8.150 nan 0.000 0.443 1174 L N 0.123 121.335 121.223 -0.018 0.000 2.042 1174 L HA -0.154 4.184 4.340 -0.004 0.000 0.210 1174 L C 2.271 179.134 176.870 -0.012 0.000 1.076 1174 L CA 2.687 57.527 54.840 -0.001 0.000 0.749 1174 L CB -0.632 41.435 42.059 0.013 0.000 0.893 1174 L HN 0.478 nan 8.230 nan 0.000 0.432 1175 K N -1.052 119.331 120.400 -0.028 0.000 2.063 1175 K HA -0.288 4.030 4.320 -0.004 0.000 0.208 1175 K C 2.241 178.816 176.600 -0.041 0.000 1.048 1175 K CA 1.813 58.082 56.287 -0.030 0.000 0.928 1175 K CB -0.173 32.304 32.500 -0.039 0.000 0.713 1175 K HN 0.419 nan 8.250 nan 0.000 0.442 1176 Q N 1.056 120.804 119.800 -0.087 0.000 2.079 1176 Q HA -0.185 4.152 4.340 -0.004 0.000 0.200 1176 Q C 1.964 177.947 176.000 -0.028 0.000 0.974 1176 Q CA 1.769 57.509 55.803 -0.105 0.000 0.840 1176 Q CB -0.185 28.402 28.738 -0.251 0.000 0.898 1176 Q HN 0.304 nan 8.270 nan 0.000 0.430 1177 E N -0.589 119.605 120.200 -0.010 0.000 2.051 1177 E HA -0.155 4.193 4.350 -0.004 0.000 0.192 1177 E C 1.745 178.369 176.600 0.040 0.000 0.991 1177 E CA 1.817 58.233 56.400 0.027 0.000 0.799 1177 E CB -0.217 29.501 29.700 0.030 0.000 0.748 1177 E HN 0.471 nan 8.360 nan 0.000 0.449 1178 T N 1.032 115.605 114.554 0.031 0.000 2.720 1178 T HA -0.197 4.151 4.350 -0.004 0.000 0.268 1178 T C 1.717 176.453 174.700 0.060 0.000 1.037 1178 T CA 1.773 63.898 62.100 0.043 0.000 1.144 1178 T CB -0.223 68.663 68.868 0.030 0.000 0.864 1178 T HN 0.156 nan 8.240 nan 0.000 0.444 1179 E N 0.818 121.049 120.200 0.051 0.000 2.107 1179 E HA -0.044 4.303 4.350 -0.004 0.000 0.191 1179 E C 2.135 178.808 176.600 0.121 0.000 0.982 1179 E CA 0.666 57.112 56.400 0.077 0.000 0.809 1179 E CB -0.628 29.101 29.700 0.047 0.000 0.756 1179 E HN 0.260 nan 8.360 nan 0.000 0.459 1180 V N 1.343 121.318 119.914 0.101 0.000 2.343 1180 V HA -0.240 3.877 4.120 -0.004 0.000 0.247 1180 V C 2.196 178.387 176.094 0.162 0.000 1.051 1180 V CA 2.210 64.591 62.300 0.136 0.000 1.036 1180 V CB -0.489 31.395 31.823 0.101 0.000 0.654 1180 V HN 0.333 nan 8.190 nan 0.000 0.451 1181 E N -0.492 119.778 120.200 0.117 0.000 2.110 1181 E HA -0.241 4.107 4.350 -0.004 0.000 0.193 1181 E C 2.135 178.810 176.600 0.124 0.000 0.988 1181 E CA 1.164 57.625 56.400 0.102 0.000 0.804 1181 E CB -0.168 29.581 29.700 0.081 0.000 0.745 1181 E HN 0.346 nan 8.360 nan 0.000 0.458 1182 L N 0.056 121.373 121.223 0.157 0.000 2.109 1182 L HA -0.159 4.179 4.340 -0.004 0.000 0.207 1182 L C 2.197 179.193 176.870 0.210 0.000 1.086 1182 L CA 1.428 56.392 54.840 0.207 0.000 0.760 1182 L CB -0.598 41.569 42.059 0.180 0.000 0.910 1182 L HN 0.148 nan 8.230 nan 0.000 0.437 1183 Y N 0.113 120.468 120.300 0.091 0.000 2.224 1183 Y HA -0.251 4.297 4.550 -0.004 0.000 0.289 1183 Y C 2.401 178.326 175.900 0.041 0.000 1.146 1183 Y CA 1.744 59.888 58.100 0.073 0.000 1.182 1183 Y CB -0.186 38.307 38.460 0.054 0.000 0.983 1183 Y HN 0.303 nan 8.280 nan 0.000 0.524 1184 N N 0.355 119.068 118.700 0.022 0.000 2.142 1184 N HA -0.186 4.552 4.740 -0.004 0.000 0.186 1184 N C 1.838 177.229 175.510 -0.199 0.000 1.023 1184 N CA 1.705 54.705 53.050 -0.083 0.000 0.852 1184 N CB -0.350 38.145 38.487 0.014 0.000 0.998 1184 N HN 0.602 nan 8.380 nan 0.000 0.424 1185 E N -0.975 119.111 120.200 -0.190 0.000 2.190 1185 E HA 0.022 4.369 4.350 -0.004 0.000 0.191 1185 E C -0.467 175.690 176.600 -0.739 0.000 0.978 1185 E CA 0.438 56.574 56.400 -0.440 0.000 0.839 1185 E CB 0.294 29.740 29.700 -0.424 0.000 0.787 1185 E HN 0.163 nan 8.360 nan 0.000 0.473 1186 F N 1.922 121.809 119.950 -0.105 0.000 2.769 1186 F HA 0.336 4.860 4.527 -0.004 0.000 0.358 1186 F C -2.298 173.415 175.800 -0.145 0.000 1.285 1186 F CA -2.132 55.809 58.000 -0.099 0.000 1.199 1186 F CB 1.382 40.358 39.000 -0.041 0.000 1.558 1186 F HN -0.099 nan 8.300 nan 0.000 0.583 1187 P HA 0.057 nan 4.420 nan 0.000 0.271 1187 P C -0.404 176.896 177.300 -0.001 0.000 1.216 1187 P CA -0.096 62.828 63.100 -0.294 0.000 0.776 1187 P CB 1.023 32.392 31.700 -0.553 0.000 0.881 1188 E N 4.166 124.437 120.200 0.118 0.000 2.373 1188 E HA 0.330 4.677 4.350 -0.004 0.000 0.263 1188 E C -1.758 174.895 176.600 0.089 0.000 1.073 1188 E CA -1.891 54.573 56.400 0.107 0.000 0.894 1188 E CB -0.606 29.165 29.700 0.118 0.000 1.008 1188 E HN 0.420 nan 8.360 nan 0.000 0.420 1189 P HA 0.183 nan 4.420 nan 0.000 0.274 1189 P C -0.268 177.065 177.300 0.056 0.000 1.256 1189 P CA -0.244 62.886 63.100 0.049 0.000 0.795 1189 P CB 0.887 32.609 31.700 0.037 0.000 1.038 1190 I N 0.000 120.597 120.570 0.046 0.000 2.984 1190 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 1190 I CA 0.000 61.325 61.300 0.042 0.000 1.566 1190 I CB 0.000 38.023 38.000 0.039 0.000 1.214 1190 I HN 0.000 nan 8.210 nan 0.000 0.494