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 1lu4_1_A DATA FIRST_RESID 1001 DATA SEQUENCE ADERLQFTAT TLSGAPFDGA SLQGKPAVLW FWTPWCPFCN AEAPSLSQVA DATA SEQUENCE AANPAVTFVG IATRADVGAM QSFVSKYNLN FTNLNDADGV IWARYNVPWQ DATA SEQUENCE PAFVFYRADG TSTFVNNPTA AMSQDELSGR VAAL 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 1001 A HA 0.000 nan 4.320 nan 0.000 0.244 1001 A C 0.000 177.733 177.584 0.248 0.000 1.274 1001 A CA 0.000 52.343 52.037 0.511 0.000 0.836 1001 A CB 0.000 19.185 19.000 0.308 0.000 0.831 1002 D N 0.061 120.570 120.400 0.183 0.000 4.168 1002 D HA -0.301 4.335 4.640 -0.006 0.000 0.368 1002 D C 1.144 177.475 176.300 0.052 0.000 0.580 1002 D CA 2.567 56.610 54.000 0.071 0.000 0.974 1002 D CB -0.360 40.479 40.800 0.065 0.000 0.369 1002 D HN 0.879 nan 8.370 nan 0.000 0.296 1003 E N 0.647 120.873 120.200 0.044 0.000 2.338 1003 E HA -0.090 4.256 4.350 -0.006 0.000 0.197 1003 E C 2.218 178.849 176.600 0.052 0.000 1.007 1003 E CA 0.496 56.914 56.400 0.031 0.000 0.849 1003 E CB 0.092 29.803 29.700 0.018 0.000 0.774 1003 E HN 0.241 nan 8.360 nan 0.000 0.506 1004 R N -0.181 120.355 120.500 0.060 0.000 2.189 1004 R HA -0.065 4.271 4.340 -0.006 0.000 0.223 1004 R C 2.012 178.486 176.300 0.289 0.000 1.092 1004 R CA 0.657 56.789 56.100 0.054 0.000 0.989 1004 R CB -0.135 30.054 30.300 -0.185 0.000 0.876 1004 R HN 0.254 nan 8.270 nan 0.000 0.457 1005 L N 1.354 122.731 121.223 0.258 0.000 2.549 1005 L HA -0.119 4.218 4.340 -0.006 0.000 0.229 1005 L C 0.720 177.551 176.870 -0.064 0.000 1.158 1005 L CA 0.722 55.680 54.840 0.197 0.000 0.842 1005 L CB -0.210 41.819 42.059 -0.050 0.000 0.952 1005 L HN 0.160 nan 8.230 nan 0.000 0.452 1006 Q N 1.480 121.301 119.800 0.035 0.000 3.184 1006 Q HA 0.180 4.516 4.340 -0.006 0.000 0.288 1006 Q C -0.728 175.322 176.000 0.084 0.000 1.412 1006 Q CA 0.056 55.842 55.803 -0.029 0.000 0.991 1006 Q CB -0.487 28.251 28.738 0.001 0.000 1.688 1006 Q HN 0.279 nan 8.270 nan 0.000 0.554 1007 F N -1.738 118.250 119.950 0.063 0.000 2.611 1007 F HA 0.757 5.280 4.527 -0.007 0.000 0.324 1007 F C -0.108 175.730 175.800 0.065 0.000 1.061 1007 F CA -1.265 56.785 58.000 0.085 0.000 0.954 1007 F CB 1.137 40.227 39.000 0.150 0.000 1.301 1007 F HN -0.054 nan 8.300 nan 0.000 0.482 1008 T N -0.543 114.203 114.554 0.320 0.000 2.924 1008 T HA 0.951 5.297 4.350 -0.006 0.000 0.291 1008 T C -0.739 174.187 174.700 0.376 0.000 1.045 1008 T CA -0.323 61.917 62.100 0.234 0.000 1.015 1008 T CB 1.585 70.513 68.868 0.100 0.000 1.103 1008 T HN 1.548 nan 8.240 nan 0.000 0.496 1009 A N 0.895 123.924 122.820 0.349 0.000 2.568 1009 A HA 0.853 5.169 4.320 -0.006 0.000 0.291 1009 A C -0.637 177.094 177.584 0.246 0.000 1.159 1009 A CA -0.990 51.244 52.037 0.328 0.000 0.679 1009 A CB 1.278 20.564 19.000 0.476 0.000 1.285 1009 A HN 0.907 nan 8.150 nan 0.000 0.428 1010 T N 1.506 116.170 114.554 0.182 0.000 2.824 1010 T HA 0.609 4.955 4.350 -0.006 0.000 0.282 1010 T C 0.288 175.057 174.700 0.114 0.000 0.993 1010 T CA 0.208 62.391 62.100 0.139 0.000 0.967 1010 T CB 1.279 70.203 68.868 0.092 0.000 0.960 1010 T HN 1.138 nan 8.240 nan 0.000 0.441 1011 T N 0.907 115.528 114.554 0.112 0.000 2.788 1011 T HA 0.362 4.708 4.350 -0.006 0.000 0.287 1011 T C 1.652 176.389 174.700 0.062 0.000 1.007 1011 T CA -0.817 61.327 62.100 0.074 0.000 1.005 1011 T CB 0.312 69.223 68.868 0.073 0.000 1.012 1011 T HN 0.452 nan 8.240 nan 0.000 0.530 1012 L N 0.607 121.866 121.223 0.061 0.000 2.265 1012 L HA -0.049 4.287 4.340 -0.006 0.000 0.215 1012 L C 2.841 179.746 176.870 0.059 0.000 1.117 1012 L CA 0.910 55.788 54.840 0.063 0.000 0.782 1012 L CB -0.661 41.456 42.059 0.097 0.000 0.914 1012 L HN 0.709 nan 8.230 nan 0.000 0.441 1013 S N -0.453 115.282 115.700 0.058 0.000 2.522 1013 S HA 0.106 4.572 4.470 -0.006 0.000 0.227 1013 S C 1.518 176.149 174.600 0.051 0.000 0.986 1013 S CA 0.820 59.051 58.200 0.052 0.000 0.929 1013 S CB 0.337 63.567 63.200 0.051 0.000 0.769 1013 S HN 0.683 nan 8.310 nan 0.000 0.529 1014 G N 0.824 109.658 108.800 0.057 0.000 2.159 1014 G HA2 -0.109 3.847 3.960 -0.006 0.000 0.227 1014 G HA3 -0.109 3.847 3.960 -0.006 0.000 0.227 1014 G C 0.062 175.002 174.900 0.066 0.000 0.986 1014 G CA -0.152 44.981 45.100 0.056 0.000 0.651 1014 G HN 0.786 nan 8.290 nan 0.000 0.523 1015 A N 0.536 123.405 122.820 0.081 0.000 2.316 1015 A HA 0.926 5.243 4.320 -0.006 0.000 0.284 1015 A C -0.848 176.812 177.584 0.126 0.000 1.115 1015 A CA -0.001 52.094 52.037 0.096 0.000 0.812 1015 A CB 0.794 19.856 19.000 0.103 0.000 1.064 1015 A HN 1.112 nan 8.150 nan 0.000 0.489 1016 P HA 0.539 nan 4.420 nan 0.000 0.274 1016 P C -1.077 176.355 177.300 0.221 0.000 1.231 1016 P CA 0.378 63.562 63.100 0.141 0.000 0.790 1016 P CB 0.291 nan 31.700 nan 0.000 0.951 1017 F N 1.606 121.595 119.950 0.064 0.000 2.581 1017 F HA 0.515 5.038 4.527 -0.007 0.000 0.311 1017 F C -1.295 174.519 175.800 0.024 0.000 1.113 1017 F CA -0.728 57.305 58.000 0.055 0.000 0.935 1017 F CB 2.384 41.440 39.000 0.095 0.000 1.232 1017 F HN 0.243 nan 8.300 nan 0.000 0.445 1018 D N 3.425 123.305 120.400 -0.867 0.000 2.414 1018 D HA 0.314 4.950 4.640 -0.006 0.000 0.232 1018 D C 1.069 176.746 176.300 -1.038 0.000 1.070 1018 D CA -0.039 53.556 54.000 -0.675 0.000 0.839 1018 D CB 1.812 42.357 40.800 -0.426 0.000 1.079 1018 D HN 0.773 nan 8.370 nan 0.000 0.521 1019 G N 2.866 111.089 108.800 -0.961 0.000 2.462 1019 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.220 1019 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.220 1019 G C 1.332 175.861 174.900 -0.618 0.000 1.121 1019 G CA 0.878 45.339 45.100 -1.065 0.000 0.758 1019 G HN 0.598 nan 8.290 nan 0.000 0.559 1020 A N 1.271 123.799 122.820 -0.487 0.000 2.070 1020 A HA 0.017 4.333 4.320 -0.006 0.000 0.220 1020 A C 2.645 180.073 177.584 -0.260 0.000 1.159 1020 A CA 2.095 53.955 52.037 -0.296 0.000 0.656 1020 A CB -0.572 18.297 19.000 -0.217 0.000 0.800 1020 A HN 0.759 nan 8.150 nan 0.000 0.453 1021 S N -0.235 115.266 115.700 -0.332 0.000 2.500 1021 S HA -0.027 4.439 4.470 -0.006 0.000 0.239 1021 S C 1.548 176.059 174.600 -0.148 0.000 0.989 1021 S CA 1.224 59.283 58.200 -0.235 0.000 0.951 1021 S CB -0.575 62.446 63.200 -0.298 0.000 0.759 1021 S HN 0.492 nan 8.310 nan 0.000 0.523 1022 L N 0.360 121.489 121.223 -0.157 0.000 2.418 1022 L HA 0.145 4.481 4.340 -0.006 0.000 0.218 1022 L C 1.117 177.900 176.870 -0.144 0.000 1.125 1022 L CA 0.191 54.968 54.840 -0.104 0.000 0.835 1022 L CB -0.381 41.620 42.059 -0.096 0.000 0.953 1022 L HN 0.343 nan 8.230 nan 0.000 0.454 1023 Q N 0.300 120.008 119.800 -0.154 0.000 2.330 1023 Q HA 0.205 4.541 4.340 -0.006 0.000 0.279 1023 Q C 1.103 177.055 176.000 -0.080 0.000 1.024 1023 Q CA 0.790 56.515 55.803 -0.129 0.000 0.900 1023 Q CB 0.502 29.175 28.738 -0.109 0.000 1.221 1023 Q HN 0.358 nan 8.270 nan 0.000 0.396 1024 G N 1.889 110.655 108.800 -0.056 0.000 2.136 1024 G HA2 -0.301 3.656 3.960 -0.006 0.000 0.242 1024 G HA3 -0.301 3.656 3.960 -0.006 0.000 0.242 1024 G C -0.285 174.609 174.900 -0.011 0.000 0.989 1024 G CA 0.597 45.683 45.100 -0.023 0.000 0.682 1024 G HN 0.594 nan 8.290 nan 0.000 0.522 1025 K N -0.905 119.485 120.400 -0.017 0.000 2.512 1025 K HA 0.763 5.079 4.320 -0.006 0.000 0.263 1025 K C -3.253 173.358 176.600 0.017 0.000 0.966 1025 K CA -2.410 53.879 56.287 0.004 0.000 0.851 1025 K CB 2.671 35.173 32.500 0.004 0.000 1.395 1025 K HN -0.042 nan 8.250 nan 0.000 0.440 1026 P HA 0.161 nan 4.420 nan 0.000 0.271 1026 P C -1.178 176.128 177.300 0.012 0.000 1.216 1026 P CA -0.086 63.041 63.100 0.046 0.000 0.771 1026 P CB 1.142 32.864 31.700 0.037 0.000 0.864 1027 A N 2.599 125.435 122.820 0.028 0.000 2.606 1027 A HA 0.678 4.994 4.320 -0.006 0.000 0.293 1027 A C -1.518 175.999 177.584 -0.112 0.000 1.082 1027 A CA -0.577 51.427 52.037 -0.056 0.000 0.685 1027 A CB 1.495 20.494 19.000 -0.002 0.000 1.284 1027 A HN 0.264 nan 8.150 nan 0.000 0.408 1028 V N 1.514 121.214 119.914 -0.358 0.000 2.577 1028 V HA 0.440 4.556 4.120 -0.006 0.000 0.303 1028 V C -0.649 175.277 176.094 -0.280 0.000 1.042 1028 V CA -0.293 61.740 62.300 -0.445 0.000 0.872 1028 V CB 1.463 32.756 31.823 -0.883 0.000 0.998 1028 V HN 0.741 nan 8.190 nan 0.000 0.423 1029 L N 3.819 124.929 121.223 -0.188 0.000 2.307 1029 L HA 0.541 4.877 4.340 -0.006 0.000 0.282 1029 L C -1.068 175.664 176.870 -0.231 0.000 1.051 1029 L CA -0.235 54.459 54.840 -0.244 0.000 0.804 1029 L CB 1.515 43.377 42.059 -0.328 0.000 1.197 1029 L HN 0.723 nan 8.230 nan 0.000 0.431 1030 W N 4.590 125.595 121.300 -0.491 0.000 2.499 1030 W HA 0.482 5.141 4.660 -0.002 0.000 0.320 1030 W C -1.589 174.681 176.519 -0.415 0.000 1.010 1030 W CA -1.149 55.915 57.345 -0.467 0.000 1.267 1030 W CB 1.050 30.322 29.460 -0.313 0.000 1.316 1030 W HN 0.116 nan 8.180 nan 0.000 0.431 1031 F N 7.959 127.502 119.950 -0.680 0.000 2.411 1031 F HA 0.420 4.943 4.527 -0.006 0.000 0.355 1031 F C 0.390 175.741 175.800 -0.748 0.000 1.117 1031 F CA -0.357 57.100 58.000 -0.905 0.000 1.139 1031 F CB 0.427 38.551 39.000 -1.459 0.000 1.120 1031 F HN 0.331 nan 8.300 nan 0.000 0.493 1032 W N 1.949 122.956 121.300 -0.489 0.000 3.029 1032 W HA 0.751 5.408 4.660 -0.004 0.000 0.339 1032 W C -1.531 174.758 176.519 -0.383 0.000 1.198 1032 W CA -1.240 55.699 57.345 -0.676 0.000 1.148 1032 W CB 1.233 29.854 29.460 -1.398 0.000 1.451 1032 W HN 0.493 nan 8.180 nan 0.000 0.564 1033 T N -1.915 112.438 114.554 -0.335 0.000 2.900 1033 T HA 0.446 4.792 4.350 -0.006 0.000 0.295 1033 T C -2.039 172.268 174.700 -0.655 0.000 1.044 1033 T CA -1.757 59.917 62.100 -0.710 0.000 0.995 1033 T CB 2.910 71.003 68.868 -1.292 0.000 1.072 1033 T HN 0.274 nan 8.240 nan 0.000 0.473 1034 P HA 0.074 nan 4.420 nan 0.000 0.229 1034 P C 1.020 178.323 177.300 0.004 0.000 1.160 1034 P CA 0.551 63.431 63.100 -0.367 0.000 0.777 1034 P CB -0.006 31.731 31.700 0.062 0.000 0.814 1035 W N -1.432 119.922 121.300 0.091 0.000 3.220 1035 W HA 0.349 5.006 4.660 -0.005 0.000 0.328 1035 W C -0.123 176.474 176.519 0.131 0.000 1.205 1035 W CA -0.720 56.700 57.345 0.124 0.000 1.773 1035 W CB -1.121 28.387 29.460 0.081 0.000 1.086 1035 W HN -0.150 nan 8.180 nan 0.000 0.622 1036 C N 6.401 125.741 119.300 0.067 0.000 2.499 1036 C HA 0.218 4.674 4.460 -0.006 0.000 0.386 1036 C C 0.271 175.369 174.990 0.179 0.000 1.293 1036 C CA -1.866 57.244 59.018 0.154 0.000 1.884 1036 C CB 0.750 28.473 27.740 -0.029 0.000 2.509 1036 C HN 0.065 nan 8.230 nan 0.000 0.566 1037 P HA -0.081 nan 4.420 nan 0.000 0.221 1037 P C 1.232 178.455 177.300 -0.130 0.000 1.150 1037 P CA 1.585 64.650 63.100 -0.059 0.000 0.800 1037 P CB -0.033 31.527 31.700 -0.233 0.000 0.787 1038 F N 0.113 120.110 119.950 0.078 0.000 2.163 1038 F HA -0.100 4.423 4.527 -0.007 0.000 0.297 1038 F C 2.747 178.634 175.800 0.146 0.000 1.094 1038 F CA 0.951 58.998 58.000 0.078 0.000 1.290 1038 F CB -1.680 37.337 39.000 0.029 0.000 1.017 1038 F HN -0.013 nan 8.300 nan 0.000 0.483 1039 C N 0.206 119.705 119.300 0.333 0.000 2.429 1039 C HA -0.179 4.277 4.460 -0.006 0.000 0.277 1039 C C 2.505 177.743 174.990 0.413 0.000 1.262 1039 C CA 1.238 60.489 59.018 0.388 0.000 1.733 1039 C CB -1.487 26.343 27.740 0.151 0.000 2.010 1039 C HN 0.489 nan 8.230 nan 0.000 0.483 1040 N N 1.163 120.038 118.700 0.293 0.000 2.166 1040 N HA -0.062 4.674 4.740 -0.006 0.000 0.186 1040 N C 1.812 177.211 175.510 -0.185 0.000 1.019 1040 N CA 1.524 54.609 53.050 0.059 0.000 0.856 1040 N CB -0.283 38.334 38.487 0.216 0.000 0.993 1040 N HN 0.523 nan 8.380 nan 0.000 0.426 1041 A N 0.855 123.661 122.820 -0.023 0.000 1.930 1041 A HA -0.121 4.195 4.320 -0.006 0.000 0.217 1041 A C 1.911 179.468 177.584 -0.045 0.000 1.175 1041 A CA 1.308 53.323 52.037 -0.036 0.000 0.627 1041 A CB -0.344 18.663 19.000 0.012 0.000 0.815 1041 A HN 0.300 nan 8.150 nan 0.000 0.443 1042 E N -0.336 119.893 120.200 0.048 0.000 2.216 1042 E HA 0.033 4.379 4.350 -0.006 0.000 0.192 1042 E C 2.237 178.718 176.600 -0.199 0.000 0.988 1042 E CA 0.542 56.962 56.400 0.032 0.000 0.834 1042 E CB -0.213 29.652 29.700 0.274 0.000 0.772 1042 E HN 0.614 nan 8.360 nan 0.000 0.479 1043 A N 2.189 124.816 122.820 -0.322 0.000 1.908 1043 A HA -0.136 4.180 4.320 -0.006 0.000 0.218 1043 A C -0.321 176.987 177.584 -0.461 0.000 1.181 1043 A CA 1.262 52.966 52.037 -0.555 0.000 0.627 1043 A CB -1.412 16.900 19.000 -1.147 0.000 0.818 1043 A HN 0.143 nan 8.150 nan 0.000 0.445 1044 P HA -0.075 nan 4.420 nan 0.000 0.216 1044 P C 1.642 178.847 177.300 -0.157 0.000 1.150 1044 P CA 1.689 64.686 63.100 -0.171 0.000 0.837 1044 P CB -0.088 31.554 31.700 -0.096 0.000 0.786 1045 S N -0.601 114.996 115.700 -0.172 0.000 2.368 1045 S HA -0.071 4.395 4.470 -0.006 0.000 0.224 1045 S C 1.826 176.314 174.600 -0.188 0.000 1.029 1045 S CA 0.819 58.932 58.200 -0.144 0.000 0.988 1045 S CB -0.988 62.148 63.200 -0.107 0.000 0.838 1045 S HN 0.042 nan 8.310 nan 0.000 0.462 1046 L N 1.486 122.536 121.223 -0.289 0.000 2.012 1046 L HA -0.103 4.233 4.340 -0.006 0.000 0.210 1046 L C 2.691 179.432 176.870 -0.215 0.000 1.073 1046 L CA 1.660 56.299 54.840 -0.336 0.000 0.748 1046 L CB -1.650 40.071 42.059 -0.563 0.000 0.891 1046 L HN 0.369 nan 8.230 nan 0.000 0.431 1047 S N -1.199 114.416 115.700 -0.142 0.000 2.368 1047 S HA -0.198 4.268 4.470 -0.006 0.000 0.225 1047 S C 1.891 176.418 174.600 -0.123 0.000 1.030 1047 S CA 1.128 59.279 58.200 -0.081 0.000 0.999 1047 S CB 0.101 63.244 63.200 -0.095 0.000 0.844 1047 S HN 0.424 nan 8.310 nan 0.000 0.459 1048 Q N 0.430 120.151 119.800 -0.131 0.000 2.049 1048 Q HA 0.015 4.351 4.340 -0.006 0.000 0.198 1048 Q C 2.480 178.395 176.000 -0.143 0.000 0.971 1048 Q CA 1.321 57.056 55.803 -0.113 0.000 0.833 1048 Q CB -0.857 27.828 28.738 -0.088 0.000 0.896 1048 Q HN 0.514 nan 8.270 nan 0.000 0.434 1049 V N 1.328 121.135 119.914 -0.179 0.000 2.427 1049 V HA -0.218 3.898 4.120 -0.006 0.000 0.248 1049 V C 2.403 178.296 176.094 -0.335 0.000 1.051 1049 V CA 1.659 63.859 62.300 -0.167 0.000 1.048 1049 V CB -1.099 30.680 31.823 -0.073 0.000 0.666 1049 V HN 0.293 nan 8.190 nan 0.000 0.456 1050 A N 0.205 122.581 122.820 -0.741 0.000 1.902 1050 A HA -0.124 4.192 4.320 -0.006 0.000 0.217 1050 A C 2.438 179.812 177.584 -0.350 0.000 1.181 1050 A CA 2.116 53.491 52.037 -1.103 0.000 0.623 1050 A CB -0.808 17.464 19.000 -1.212 0.000 0.818 1050 A HN 0.565 nan 8.150 nan 0.000 0.443 1051 A N -0.321 122.378 122.820 -0.203 0.000 1.933 1051 A HA 0.191 4.508 4.320 -0.006 0.000 0.218 1051 A C 2.361 179.911 177.584 -0.056 0.000 1.175 1051 A CA 1.937 53.922 52.037 -0.087 0.000 0.628 1051 A CB -0.818 18.142 19.000 -0.067 0.000 0.814 1051 A HN 1.106 nan 8.150 nan 0.000 0.444 1052 A N -0.912 121.869 122.820 -0.064 0.000 2.206 1052 A HA 0.096 4.412 4.320 -0.006 0.000 0.211 1052 A C 0.630 178.217 177.584 0.006 0.000 1.158 1052 A CA 0.877 52.898 52.037 -0.026 0.000 0.761 1052 A CB -0.330 18.652 19.000 -0.030 0.000 0.801 1052 A HN 0.550 nan 8.150 nan 0.000 0.473 1053 N N -0.353 118.362 118.700 0.026 0.000 2.723 1053 N HA 0.203 4.940 4.740 -0.006 0.000 0.290 1053 N C -2.319 173.267 175.510 0.127 0.000 1.882 1053 N CA -1.017 52.090 53.050 0.096 0.000 0.851 1053 N CB 1.344 39.939 38.487 0.180 0.000 1.234 1053 N HN 0.143 nan 8.380 nan 0.000 0.491 1054 P HA -0.105 nan 4.420 nan 0.000 0.222 1054 P C 0.785 178.147 177.300 0.103 0.000 1.147 1054 P CA 0.781 63.934 63.100 0.089 0.000 0.790 1054 P CB 0.390 32.124 31.700 0.057 0.000 0.780 1055 A N -0.352 122.522 122.820 0.090 0.000 2.238 1055 A HA 0.180 4.497 4.320 -0.006 0.000 0.208 1055 A C 0.984 178.619 177.584 0.086 0.000 1.177 1055 A CA 0.221 52.304 52.037 0.077 0.000 0.804 1055 A CB -0.406 18.627 19.000 0.055 0.000 0.823 1055 A HN 0.060 nan 8.150 nan 0.000 0.482 1056 V N 1.079 121.068 119.914 0.125 0.000 2.427 1056 V HA 0.287 4.403 4.120 -0.006 0.000 0.286 1056 V C 0.045 176.222 176.094 0.139 0.000 1.034 1056 V CA -0.312 62.041 62.300 0.088 0.000 0.893 1056 V CB 1.429 33.300 31.823 0.080 0.000 0.982 1056 V HN 0.271 nan 8.190 nan 0.000 0.452 1057 T N 6.149 120.725 114.554 0.037 0.000 2.733 1057 T HA 0.528 4.874 4.350 -0.006 0.000 0.294 1057 T C -0.505 174.174 174.700 -0.035 0.000 0.956 1057 T CA 0.056 62.211 62.100 0.092 0.000 0.987 1057 T CB -0.000 68.920 68.868 0.087 0.000 0.920 1057 T HN 0.280 nan 8.240 nan 0.000 0.470 1058 F N 2.452 122.322 119.950 -0.135 0.000 2.404 1058 F HA 0.570 5.093 4.527 -0.007 0.000 0.339 1058 F C 0.133 175.796 175.800 -0.230 0.000 1.105 1058 F CA -0.940 56.850 58.000 -0.351 0.000 1.087 1058 F CB 1.376 39.819 39.000 -0.927 0.000 1.143 1058 F HN 0.173 nan 8.300 nan 0.000 0.491 1059 V N 2.675 122.574 119.914 -0.024 0.000 2.482 1059 V HA 0.603 4.719 4.120 -0.006 0.000 0.295 1059 V C 0.169 176.340 176.094 0.128 0.000 1.026 1059 V CA -0.978 61.359 62.300 0.063 0.000 0.856 1059 V CB 1.495 33.284 31.823 -0.057 0.000 1.001 1059 V HN 0.903 nan 8.190 nan 0.000 0.424 1060 G N 4.329 113.398 108.800 0.449 0.000 2.420 1060 G HA2 0.729 4.685 3.960 -0.006 0.000 0.284 1060 G HA3 0.729 4.685 3.960 -0.006 0.000 0.284 1060 G C -0.742 174.227 174.900 0.115 0.000 1.177 1060 G CA -0.414 45.027 45.100 0.569 0.000 0.841 1060 G HN 0.640 nan 8.290 nan 0.000 0.527 1061 I N 1.432 121.847 120.570 -0.258 0.000 2.476 1061 I HA 0.450 4.616 4.170 -0.006 0.000 0.281 1061 I C 0.214 176.049 176.117 -0.470 0.000 1.040 1061 I CA -0.655 60.395 61.300 -0.417 0.000 1.094 1061 I CB 1.832 39.390 38.000 -0.738 0.000 1.219 1061 I HN 0.572 nan 8.210 nan 0.000 0.450 1062 A N 4.164 126.607 122.820 -0.629 0.000 2.320 1062 A HA 0.938 5.254 4.320 -0.006 0.000 0.334 1062 A C -0.313 176.974 177.584 -0.496 0.000 1.147 1062 A CA -0.444 50.988 52.037 -1.009 0.000 0.820 1062 A CB 1.935 19.893 19.000 -1.736 0.000 1.218 1062 A HN 0.593 nan 8.150 nan 0.000 0.482 1063 T N -0.445 113.728 114.554 -0.635 0.000 2.731 1063 T HA 0.545 4.892 4.350 -0.006 0.000 0.300 1063 T C -0.575 173.829 174.700 -0.493 0.000 1.283 1063 T CA -0.397 61.328 62.100 -0.625 0.000 1.005 1063 T CB 0.766 69.025 68.868 -1.016 0.000 1.420 1063 T HN 0.904 nan 8.240 nan 0.000 0.503 1064 R N -0.659 119.656 120.500 -0.307 0.000 3.531 1064 R HA -0.072 4.264 4.340 -0.006 0.000 0.280 1064 R C -0.493 175.908 176.300 0.167 0.000 1.130 1064 R CA 0.766 56.840 56.100 -0.043 0.000 0.757 1064 R CB -2.170 28.180 30.300 0.084 0.000 1.218 1064 R HN 0.922 nan 8.270 nan 0.000 0.454 1065 A N 0.273 123.111 122.820 0.030 0.000 2.610 1065 A HA 0.430 4.746 4.320 -0.006 0.000 0.291 1065 A C -0.888 176.710 177.584 0.023 0.000 1.086 1065 A CA -0.768 51.337 52.037 0.113 0.000 0.677 1065 A CB 1.053 20.134 19.000 0.135 0.000 1.278 1065 A HN 0.247 nan 8.150 nan 0.000 0.414 1066 D N 0.552 120.982 120.400 0.050 0.000 2.344 1066 D HA 0.249 4.885 4.640 -0.006 0.000 0.244 1066 D C 0.948 177.267 176.300 0.030 0.000 1.134 1066 D CA -0.264 53.752 54.000 0.027 0.000 0.930 1066 D CB 1.115 41.936 40.800 0.034 0.000 1.175 1066 D HN 0.131 nan 8.370 nan 0.000 0.437 1067 V N 1.990 121.917 119.914 0.021 0.000 2.427 1067 V HA -0.141 3.975 4.120 -0.006 0.000 0.248 1067 V C 2.615 178.747 176.094 0.063 0.000 1.051 1067 V CA 2.173 64.491 62.300 0.030 0.000 1.048 1067 V CB -0.925 30.912 31.823 0.024 0.000 0.666 1067 V HN 0.864 nan 8.190 nan 0.000 0.456 1068 G N -0.143 108.694 108.800 0.061 0.000 2.442 1068 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.219 1068 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.219 1068 G C 1.742 176.705 174.900 0.106 0.000 1.141 1068 G CA 1.078 46.222 45.100 0.073 0.000 0.763 1068 G HN 0.611 nan 8.290 nan 0.000 0.554 1069 A N 0.530 123.421 122.820 0.118 0.000 1.930 1069 A HA 0.098 4.414 4.320 -0.006 0.000 0.217 1069 A C 2.458 180.182 177.584 0.232 0.000 1.175 1069 A CA 1.657 53.795 52.037 0.168 0.000 0.627 1069 A CB -0.322 18.784 19.000 0.177 0.000 0.815 1069 A HN 0.385 nan 8.150 nan 0.000 0.443 1070 M N -0.874 118.844 119.600 0.198 0.000 2.086 1070 M HA -0.245 4.231 4.480 -0.006 0.000 0.261 1070 M C 2.433 178.975 176.300 0.404 0.000 1.067 1070 M CA 1.850 57.345 55.300 0.325 0.000 1.116 1070 M CB -0.495 32.174 32.600 0.115 0.000 1.348 1070 M HN 0.470 nan 8.290 nan 0.000 0.407 1071 Q N -0.470 119.471 119.800 0.236 0.000 2.124 1071 Q HA -0.120 4.216 4.340 -0.006 0.000 0.202 1071 Q C 2.236 178.333 176.000 0.162 0.000 0.977 1071 Q CA 1.632 57.543 55.803 0.181 0.000 0.850 1071 Q CB -0.141 28.663 28.738 0.109 0.000 0.901 1071 Q HN 0.446 nan 8.270 nan 0.000 0.429 1072 S N 0.525 116.323 115.700 0.162 0.000 2.383 1072 S HA -0.159 4.307 4.470 -0.006 0.000 0.229 1072 S C 1.474 176.149 174.600 0.126 0.000 1.030 1072 S CA 1.045 59.313 58.200 0.113 0.000 1.002 1072 S CB -0.303 62.967 63.200 0.116 0.000 0.829 1072 S HN 0.372 nan 8.310 nan 0.000 0.467 1073 F N 2.161 122.152 119.950 0.068 0.000 2.113 1073 F HA -0.106 4.418 4.527 -0.005 0.000 0.297 1073 F C 2.145 177.933 175.800 -0.019 0.000 1.103 1073 F CA 1.017 59.048 58.000 0.051 0.000 1.248 1073 F CB -0.459 38.613 39.000 0.120 0.000 0.999 1073 F HN -0.051 nan 8.300 nan 0.000 0.475 1074 V N -0.462 119.574 119.914 0.203 0.000 2.332 1074 V HA -0.308 3.808 4.120 -0.006 0.000 0.248 1074 V C 2.462 178.504 176.094 -0.087 0.000 1.055 1074 V CA 2.163 64.471 62.300 0.013 0.000 1.038 1074 V CB -0.909 30.962 31.823 0.080 0.000 0.651 1074 V HN 0.366 nan 8.190 nan 0.000 0.450 1075 S N -0.679 114.987 115.700 -0.056 0.000 2.355 1075 S HA -0.223 4.243 4.470 -0.006 0.000 0.222 1075 S C 2.021 176.513 174.600 -0.181 0.000 1.031 1075 S CA 1.752 59.895 58.200 -0.095 0.000 0.993 1075 S CB -0.302 62.864 63.200 -0.056 0.000 0.859 1075 S HN 0.612 nan 8.310 nan 0.000 0.453 1076 K N 0.053 120.282 120.400 -0.285 0.000 2.103 1076 K HA -0.140 4.176 4.320 -0.006 0.000 0.207 1076 K C 0.904 177.143 176.600 -0.602 0.000 1.048 1076 K CA 1.448 57.436 56.287 -0.499 0.000 0.930 1076 K CB -0.159 31.900 32.500 -0.736 0.000 0.716 1076 K HN 0.398 nan 8.250 nan 0.000 0.444 1077 Y N 0.226 120.337 120.300 -0.315 0.000 2.485 1077 Y HA 0.192 4.737 4.550 -0.008 0.000 0.260 1077 Y C 0.125 175.866 175.900 -0.265 0.000 1.173 1077 Y CA -0.431 57.470 58.100 -0.333 0.000 1.252 1077 Y CB 0.163 38.311 38.460 -0.519 0.000 1.123 1077 Y HN 0.153 nan 8.280 nan 0.000 0.524 1078 N N 1.121 119.743 118.700 -0.130 0.000 2.727 1078 N HA -0.208 4.528 4.740 -0.006 0.000 0.251 1078 N C -1.147 174.258 175.510 -0.174 0.000 1.040 1078 N CA 0.332 53.305 53.050 -0.128 0.000 0.712 1078 N CB -1.263 37.168 38.487 -0.094 0.000 0.912 1078 N HN 0.410 nan 8.380 nan 0.000 0.545 1079 L N 0.841 121.900 121.223 -0.273 0.000 2.404 1079 L HA 0.163 4.500 4.340 -0.006 0.000 0.277 1079 L C 1.071 177.545 176.870 -0.660 0.000 1.184 1079 L CA -0.363 54.133 54.840 -0.573 0.000 1.013 1079 L CB -0.008 41.617 42.059 -0.724 0.000 1.318 1079 L HN 0.187 nan 8.230 nan 0.000 0.435 1080 N N 4.612 123.106 118.700 -0.343 0.000 3.245 1080 N HA 0.252 4.988 4.740 -0.006 0.000 0.296 1080 N C -0.960 174.562 175.510 0.021 0.000 1.254 1080 N CA -0.187 52.772 53.050 -0.151 0.000 1.190 1080 N CB -0.228 38.232 38.487 -0.046 0.000 1.460 1080 N HN 0.345 nan 8.380 nan 0.000 0.538 1081 F N -2.700 117.259 119.950 0.015 0.000 2.741 1081 F HA 0.468 4.990 4.527 -0.008 0.000 0.313 1081 F C -0.110 175.721 175.800 0.051 0.000 1.153 1081 F CA -1.306 56.720 58.000 0.043 0.000 0.931 1081 F CB 0.140 39.184 39.000 0.073 0.000 1.335 1081 F HN -0.282 nan 8.300 nan 0.000 0.460 1082 T N 2.480 117.212 114.554 0.297 0.000 2.902 1082 T HA 0.187 4.533 4.350 -0.006 0.000 0.301 1082 T C -0.570 174.238 174.700 0.180 0.000 1.012 1082 T CA -0.008 62.145 62.100 0.088 0.000 1.151 1082 T CB -0.240 68.511 68.868 -0.196 0.000 0.946 1082 T HN 0.495 nan 8.240 nan 0.000 0.542 1083 N N 2.970 121.736 118.700 0.110 0.000 2.296 1083 N HA 0.393 5.129 4.740 -0.006 0.000 0.294 1083 N C -1.014 174.540 175.510 0.074 0.000 1.033 1083 N CA -0.547 52.623 53.050 0.200 0.000 0.839 1083 N CB 2.169 40.873 38.487 0.362 0.000 1.395 1083 N HN 0.410 nan 8.380 nan 0.000 0.479 1084 L N 1.815 123.046 121.223 0.012 0.000 2.309 1084 L HA 0.347 4.683 4.340 -0.006 0.000 0.282 1084 L C 0.499 177.332 176.870 -0.062 0.000 1.036 1084 L CA -0.842 53.989 54.840 -0.016 0.000 0.806 1084 L CB 1.056 43.110 42.059 -0.009 0.000 1.220 1084 L HN 0.402 nan 8.230 nan 0.000 0.429 1085 N N 1.765 120.447 118.700 -0.029 0.000 2.555 1085 N HA 0.002 4.738 4.740 -0.006 0.000 0.244 1085 N C -0.553 174.927 175.510 -0.049 0.000 1.114 1085 N CA -0.232 52.777 53.050 -0.068 0.000 0.963 1085 N CB 0.287 38.758 38.487 -0.027 0.000 1.276 1085 N HN 0.435 nan 8.380 nan 0.000 0.510 1086 D N 2.711 123.067 120.400 -0.073 0.000 2.619 1086 D HA 0.260 4.896 4.640 -0.006 0.000 0.224 1086 D C 1.065 177.311 176.300 -0.090 0.000 1.133 1086 D CA -0.322 53.664 54.000 -0.023 0.000 1.017 1086 D CB 0.109 40.967 40.800 0.096 0.000 1.077 1086 D HN 0.522 nan 8.370 nan 0.000 0.503 1087 A N 2.202 124.981 122.820 -0.069 0.000 1.933 1087 A HA -0.142 4.174 4.320 -0.006 0.000 0.218 1087 A C 1.514 179.041 177.584 -0.096 0.000 1.175 1087 A CA 1.148 53.133 52.037 -0.087 0.000 0.628 1087 A CB 0.061 19.033 19.000 -0.047 0.000 0.814 1087 A HN 0.374 nan 8.150 nan 0.000 0.444 1088 D N -1.663 118.698 120.400 -0.065 0.000 2.368 1088 D HA 0.317 4.953 4.640 -0.006 0.000 0.218 1088 D C 1.184 177.442 176.300 -0.071 0.000 1.112 1088 D CA 0.836 54.798 54.000 -0.062 0.000 0.834 1088 D CB 0.120 40.902 40.800 -0.029 0.000 0.953 1088 D HN 0.546 nan 8.370 nan 0.000 0.505 1089 G N 0.823 109.565 108.800 -0.096 0.000 2.153 1089 G HA2 -0.343 3.613 3.960 -0.006 0.000 0.252 1089 G HA3 -0.343 3.613 3.960 -0.006 0.000 0.252 1089 G C 1.318 176.257 174.900 0.065 0.000 0.994 1089 G CA 0.527 45.582 45.100 -0.075 0.000 0.698 1089 G HN 0.329 nan 8.290 nan 0.000 0.521 1090 V N 0.302 120.252 119.914 0.060 0.000 2.358 1090 V HA -0.140 3.976 4.120 -0.006 0.000 0.246 1090 V C 2.777 178.932 176.094 0.103 0.000 1.047 1090 V CA 2.300 64.641 62.300 0.069 0.000 1.035 1090 V CB -0.393 31.461 31.823 0.052 0.000 0.658 1090 V HN 0.594 nan 8.190 nan 0.000 0.452 1091 I N -1.805 118.835 120.570 0.117 0.000 2.353 1091 I HA -0.195 3.972 4.170 -0.006 0.000 0.248 1091 I C 2.322 178.622 176.117 0.305 0.000 1.119 1091 I CA 1.369 62.718 61.300 0.082 0.000 1.417 1091 I CB -0.420 37.469 38.000 -0.186 0.000 1.078 1091 I HN 0.332 nan 8.210 nan 0.000 0.421 1092 W N 1.264 122.628 121.300 0.106 0.000 2.325 1092 W HA -0.233 4.423 4.660 -0.006 0.000 0.299 1092 W C 2.737 179.229 176.519 -0.046 0.000 1.215 1092 W CA 1.686 59.059 57.345 0.047 0.000 1.244 1092 W CB -0.712 28.742 29.460 -0.010 0.000 1.140 1092 W HN 0.114 nan 8.180 nan 0.000 0.523 1093 A N -0.216 122.738 122.820 0.223 0.000 1.897 1093 A HA -0.130 4.186 4.320 -0.006 0.000 0.215 1093 A C 2.087 179.683 177.584 0.019 0.000 1.181 1093 A CA 1.570 53.647 52.037 0.066 0.000 0.620 1093 A CB -0.806 18.224 19.000 0.049 0.000 0.821 1093 A HN 0.282 nan 8.150 nan 0.000 0.443 1094 R N -2.011 118.509 120.500 0.034 0.000 2.120 1094 R HA -0.143 4.193 4.340 -0.006 0.000 0.234 1094 R C 1.113 177.270 176.300 -0.239 0.000 1.123 1094 R CA 1.668 57.724 56.100 -0.074 0.000 0.975 1094 R CB -0.272 30.011 30.300 -0.029 0.000 0.866 1094 R HN 0.587 nan 8.270 nan 0.000 0.446 1095 Y N 0.041 120.288 120.300 -0.088 0.000 2.457 1095 Y HA 0.207 4.753 4.550 -0.006 0.000 0.263 1095 Y C -0.029 175.708 175.900 -0.272 0.000 1.164 1095 Y CA -0.110 57.885 58.100 -0.175 0.000 1.274 1095 Y CB 0.679 38.962 38.460 -0.296 0.000 1.097 1095 Y HN 0.145 nan 8.280 nan 0.000 0.523 1096 N N -1.154 117.471 118.700 -0.126 0.000 3.113 1096 N HA -0.159 4.577 4.740 -0.006 0.000 0.246 1096 N C -0.173 175.279 175.510 -0.097 0.000 1.134 1096 N CA 0.719 53.693 53.050 -0.126 0.000 0.704 1096 N CB -1.846 36.533 38.487 -0.179 0.000 1.084 1096 N HN 0.204 nan 8.380 nan 0.000 0.558 1097 V N -3.105 116.793 119.914 -0.027 0.000 5.562 1097 V HA -0.198 3.918 4.120 -0.006 0.000 0.232 1097 V C -2.059 174.094 176.094 0.098 0.000 0.694 1097 V CA 0.361 62.727 62.300 0.109 0.000 0.574 1097 V CB -1.515 30.359 31.823 0.084 0.000 0.230 1097 V HN 0.365 nan 8.190 nan 0.000 0.568 1098 P HA 0.053 nan 4.420 nan 0.000 0.271 1098 P C 0.193 177.676 177.300 0.306 0.000 1.216 1098 P CA -0.060 63.098 63.100 0.096 0.000 0.776 1098 P CB 0.627 32.358 31.700 0.053 0.000 0.881 1099 W N 4.514 125.895 121.300 0.135 0.000 2.469 1099 W HA 0.063 4.720 4.660 -0.006 0.000 0.321 1099 W C 0.097 176.693 176.519 0.129 0.000 1.415 1099 W CA 0.125 57.556 57.345 0.145 0.000 1.308 1099 W CB -0.726 28.787 29.460 0.088 0.000 1.368 1099 W HN 0.436 nan 8.180 nan 0.000 0.546 1100 Q N 7.018 127.137 119.800 0.532 0.000 2.428 1100 Q HA 0.081 4.418 4.340 -0.006 0.000 0.276 1100 Q C -1.781 174.239 176.000 0.033 0.000 1.059 1100 Q CA -0.643 55.303 55.803 0.238 0.000 0.923 1100 Q CB -0.319 28.557 28.738 0.229 0.000 1.283 1100 Q HN 0.228 nan 8.270 nan 0.000 0.447 1101 P HA 0.358 nan 4.420 nan 0.000 0.281 1101 P C -1.573 175.701 177.300 -0.045 0.000 1.249 1101 P CA -0.440 62.629 63.100 -0.052 0.000 0.810 1101 P CB 1.234 33.005 31.700 0.117 0.000 1.008 1102 A N 1.785 124.503 122.820 -0.170 0.000 2.486 1102 A HA 0.761 5.077 4.320 -0.006 0.000 0.300 1102 A C -1.534 175.953 177.584 -0.163 0.000 1.048 1102 A CA -0.469 51.489 52.037 -0.132 0.000 0.696 1102 A CB 0.904 19.885 19.000 -0.031 0.000 1.278 1102 A HN 0.331 nan 8.150 nan 0.000 0.405 1103 F N 0.760 120.599 119.950 -0.185 0.000 2.508 1103 F HA 0.619 5.142 4.527 -0.006 0.000 0.325 1103 F C -0.017 175.595 175.800 -0.313 0.000 1.090 1103 F CA -0.703 57.140 58.000 -0.261 0.000 0.945 1103 F CB 2.513 41.233 39.000 -0.466 0.000 1.156 1103 F HN 0.286 nan 8.300 nan 0.000 0.463 1104 V N 3.515 123.348 119.914 -0.135 0.000 2.444 1104 V HA 0.366 4.482 4.120 -0.006 0.000 0.294 1104 V C -0.940 174.932 176.094 -0.369 0.000 1.022 1104 V CA -0.869 61.353 62.300 -0.130 0.000 0.850 1104 V CB 1.312 33.115 31.823 -0.032 0.000 0.992 1104 V HN 0.470 nan 8.190 nan 0.000 0.426 1105 F N 4.594 124.498 119.950 -0.078 0.000 2.334 1105 F HA 0.556 5.079 4.527 -0.007 0.000 0.367 1105 F C -0.222 175.510 175.800 -0.112 0.000 1.115 1105 F CA -0.536 57.417 58.000 -0.078 0.000 1.116 1105 F CB 0.807 39.762 39.000 -0.075 0.000 1.230 1105 F HN 0.368 nan 8.300 nan 0.000 0.484 1106 Y N 3.007 123.378 120.300 0.118 0.000 2.330 1106 Y HA 0.504 5.050 4.550 -0.007 0.000 0.336 1106 Y C 0.667 176.608 175.900 0.068 0.000 1.036 1106 Y CA -0.857 57.300 58.100 0.095 0.000 1.125 1106 Y CB 1.078 39.577 38.460 0.065 0.000 1.194 1106 Y HN 0.428 nan 8.280 nan 0.000 0.469 1107 R N 1.165 121.808 120.500 0.237 0.000 2.577 1107 R HA 0.427 4.763 4.340 -0.006 0.000 0.269 1107 R C 1.001 177.385 176.300 0.140 0.000 1.084 1107 R CA 0.163 56.352 56.100 0.148 0.000 1.163 1107 R CB 0.659 31.021 30.300 0.103 0.000 1.100 1107 R HN 0.896 nan 8.270 nan 0.000 0.547 1108 A N 1.409 124.278 122.820 0.082 0.000 2.019 1108 A HA -0.187 4.130 4.320 -0.006 0.000 0.219 1108 A C 1.285 178.901 177.584 0.053 0.000 1.164 1108 A CA 1.893 53.962 52.037 0.053 0.000 0.644 1108 A CB -0.472 18.549 19.000 0.035 0.000 0.805 1108 A HN 0.853 nan 8.150 nan 0.000 0.449 1109 D N -2.275 118.165 120.400 0.066 0.000 2.349 1109 D HA 0.263 4.899 4.640 -0.006 0.000 0.224 1109 D C 1.179 177.529 176.300 0.084 0.000 1.029 1109 D CA 1.036 55.072 54.000 0.060 0.000 0.879 1109 D CB -0.472 40.359 40.800 0.052 0.000 0.906 1109 D HN 0.736 nan 8.370 nan 0.000 0.528 1110 G N -0.080 108.798 108.800 0.130 0.000 2.234 1110 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.235 1110 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.235 1110 G C 0.554 175.612 174.900 0.263 0.000 0.997 1110 G CA 0.362 45.571 45.100 0.182 0.000 0.623 1110 G HN 0.804 nan 8.290 nan 0.000 0.514 1111 T N -0.229 114.436 114.554 0.184 0.000 2.868 1111 T HA 0.669 5.015 4.350 -0.006 0.000 0.292 1111 T C 0.346 175.127 174.700 0.136 0.000 1.028 1111 T CA 0.873 63.059 62.100 0.143 0.000 1.059 1111 T CB 1.810 70.731 68.868 0.088 0.000 0.991 1111 T HN 1.821 nan 8.240 nan 0.000 0.531 1112 S N 0.204 115.929 115.700 0.042 0.000 2.607 1112 S HA 0.793 5.259 4.470 -0.006 0.000 0.273 1112 S C -0.717 173.891 174.600 0.014 0.000 1.148 1112 S CA -0.817 57.337 58.200 -0.077 0.000 0.833 1112 S CB 1.635 64.560 63.200 -0.458 0.000 1.130 1112 S HN 1.324 nan 8.310 nan 0.000 0.470 1113 T N -0.639 113.956 114.554 0.068 0.000 2.893 1113 T HA 0.729 5.075 4.350 -0.006 0.000 0.293 1113 T C -1.164 173.704 174.700 0.281 0.000 1.027 1113 T CA -0.597 61.596 62.100 0.155 0.000 0.988 1113 T CB 1.255 70.192 68.868 0.116 0.000 1.043 1113 T HN 0.743 nan 8.240 nan 0.000 0.461 1114 F N 2.233 122.254 119.950 0.118 0.000 2.507 1114 F HA 0.770 5.294 4.527 -0.005 0.000 0.327 1114 F C -1.367 174.547 175.800 0.191 0.000 1.068 1114 F CA -1.163 56.925 58.000 0.147 0.000 0.965 1114 F CB 1.798 40.840 39.000 0.070 0.000 1.192 1114 F HN 0.545 nan 8.300 nan 0.000 0.476 1115 V N 4.447 123.966 119.914 -0.658 0.000 2.483 1115 V HA 0.362 4.479 4.120 -0.006 0.000 0.297 1115 V C -1.126 174.344 176.094 -1.040 0.000 1.027 1115 V CA -0.727 61.282 62.300 -0.485 0.000 0.855 1115 V CB 1.540 33.338 31.823 -0.042 0.000 0.995 1115 V HN 0.719 nan 8.190 nan 0.000 0.424 1116 N N 3.544 121.851 118.700 -0.655 0.000 2.711 1116 N HA 0.187 4.923 4.740 -0.006 0.000 0.263 1116 N C -0.970 174.594 175.510 0.090 0.000 1.667 1116 N CA -0.252 52.711 53.050 -0.145 0.000 0.785 1116 N CB 0.495 39.431 38.487 0.749 0.000 1.231 1116 N HN 0.634 nan 8.380 nan 0.000 0.503 1117 N N 1.670 120.370 118.700 0.001 0.000 2.437 1117 N HA 0.404 5.140 4.740 -0.006 0.000 0.259 1117 N C -1.802 173.604 175.510 -0.174 0.000 0.983 1117 N CA -1.995 51.035 53.050 -0.034 0.000 0.937 1117 N CB 1.551 40.021 38.487 -0.027 0.000 1.122 1117 N HN 0.259 nan 8.380 nan 0.000 0.499 1118 P HA 0.042 nan 4.420 nan 0.000 0.245 1118 P C 0.613 177.499 177.300 -0.691 0.000 1.212 1118 P CA 0.671 63.444 63.100 -0.544 0.000 0.774 1118 P CB 0.175 31.625 31.700 -0.417 0.000 0.999 1119 T N -3.987 110.325 114.554 -0.403 0.000 3.037 1119 T HA 0.546 4.892 4.350 -0.006 0.000 0.251 1119 T C 0.674 175.286 174.700 -0.148 0.000 1.079 1119 T CA 0.194 62.134 62.100 -0.266 0.000 1.067 1119 T CB 0.060 68.877 68.868 -0.085 0.000 0.948 1119 T HN 0.126 nan 8.240 nan 0.000 0.496 1120 A N 0.330 123.045 122.820 -0.175 0.000 2.605 1120 A HA 0.820 5.136 4.320 -0.006 0.000 0.294 1120 A C -0.689 177.007 177.584 0.187 0.000 1.062 1120 A CA -0.669 51.450 52.037 0.137 0.000 0.682 1120 A CB 0.712 19.770 19.000 0.096 0.000 1.278 1120 A HN 0.715 nan 8.150 nan 0.000 0.410 1121 A N 1.489 124.513 122.820 0.339 0.000 2.388 1121 A HA 0.591 4.907 4.320 -0.006 0.000 0.257 1121 A C 0.437 178.119 177.584 0.164 0.000 1.095 1121 A CA -0.142 52.064 52.037 0.281 0.000 0.791 1121 A CB 0.076 19.232 19.000 0.260 0.000 1.029 1121 A HN 1.289 nan 8.150 nan 0.000 0.489 1122 M N 3.036 122.740 119.600 0.173 0.000 2.239 1122 M HA 0.188 4.664 4.480 -0.006 0.000 0.348 1122 M C 0.837 177.155 176.300 0.030 0.000 1.239 1122 M CA 0.023 55.360 55.300 0.062 0.000 1.114 1122 M CB 0.366 32.960 32.600 -0.010 0.000 1.641 1122 M HN 0.931 nan 8.290 nan 0.000 0.453 1123 S N 3.249 118.941 115.700 -0.013 0.000 2.614 1123 S HA 0.071 4.537 4.470 -0.006 0.000 0.265 1123 S C 0.643 175.214 174.600 -0.049 0.000 1.303 1123 S CA -0.521 57.666 58.200 -0.022 0.000 1.000 1123 S CB 1.357 64.541 63.200 -0.027 0.000 0.935 1123 S HN 0.933 nan 8.310 nan 0.000 0.551 1124 Q N 0.263 120.035 119.800 -0.046 0.000 2.084 1124 Q HA -0.188 4.148 4.340 -0.006 0.000 0.202 1124 Q C 0.950 176.912 176.000 -0.063 0.000 0.978 1124 Q CA 1.979 57.748 55.803 -0.058 0.000 0.844 1124 Q CB -0.312 28.393 28.738 -0.054 0.000 0.898 1124 Q HN 0.839 nan 8.270 nan 0.000 0.426 1125 D N 0.257 120.623 120.400 -0.056 0.000 2.123 1125 D HA -0.197 4.439 4.640 -0.006 0.000 0.196 1125 D C 1.605 177.856 176.300 -0.082 0.000 0.992 1125 D CA 1.354 55.319 54.000 -0.060 0.000 0.833 1125 D CB -0.125 40.645 40.800 -0.049 0.000 0.954 1125 D HN 0.430 nan 8.370 nan 0.000 0.455 1126 E N -0.210 119.935 120.200 -0.093 0.000 2.072 1126 E HA -0.165 4.181 4.350 -0.006 0.000 0.191 1126 E C 2.071 178.561 176.600 -0.184 0.000 0.985 1126 E CA 0.468 56.788 56.400 -0.133 0.000 0.801 1126 E CB -0.096 29.525 29.700 -0.132 0.000 0.750 1126 E HN 0.108 nan 8.360 nan 0.000 0.452 1127 L N 0.800 121.922 121.223 -0.167 0.000 2.046 1127 L HA -0.162 4.174 4.340 -0.006 0.000 0.208 1127 L C 2.463 179.274 176.870 -0.098 0.000 1.077 1127 L CA 2.258 57.000 54.840 -0.163 0.000 0.747 1127 L CB -0.929 41.063 42.059 -0.112 0.000 0.896 1127 L HN 0.113 nan 8.230 nan 0.000 0.432 1128 S N -0.662 114.995 115.700 -0.072 0.000 2.370 1128 S HA -0.148 4.318 4.470 -0.006 0.000 0.226 1128 S C 2.044 176.601 174.600 -0.072 0.000 1.033 1128 S CA 1.379 59.552 58.200 -0.044 0.000 1.011 1128 S CB -0.883 62.291 63.200 -0.043 0.000 0.852 1128 S HN 0.665 nan 8.310 nan 0.000 0.457 1129 G N 0.994 109.728 108.800 -0.110 0.000 2.408 1129 G HA2 -0.133 3.823 3.960 -0.006 0.000 0.217 1129 G HA3 -0.133 3.823 3.960 -0.006 0.000 0.217 1129 G C 1.614 176.400 174.900 -0.189 0.000 1.150 1129 G CA 0.386 45.410 45.100 -0.126 0.000 0.776 1129 G HN 0.536 nan 8.290 nan 0.000 0.542 1130 R N -0.243 120.073 120.500 -0.306 0.000 2.096 1130 R HA 0.001 4.337 4.340 -0.006 0.000 0.235 1130 R C 2.592 178.675 176.300 -0.361 0.000 1.127 1130 R CA 1.020 56.805 56.100 -0.525 0.000 0.968 1130 R CB -0.441 29.190 30.300 -1.115 0.000 0.861 1130 R HN 0.293 nan 8.270 nan 0.000 0.440 1131 V N 0.945 120.760 119.914 -0.165 0.000 2.358 1131 V HA -0.190 3.926 4.120 -0.006 0.000 0.246 1131 V C 2.417 178.507 176.094 -0.007 0.000 1.047 1131 V CA 1.844 64.149 62.300 0.008 0.000 1.035 1131 V CB -0.599 31.312 31.823 0.147 0.000 0.658 1131 V HN 0.389 nan 8.190 nan 0.000 0.452 1132 A N 0.155 122.958 122.820 -0.030 0.000 1.940 1132 A HA -0.147 4.169 4.320 -0.006 0.000 0.219 1132 A C 2.366 179.929 177.584 -0.035 0.000 1.176 1132 A CA 2.017 54.040 52.037 -0.023 0.000 0.631 1132 A CB -0.683 18.297 19.000 -0.033 0.000 0.814 1132 A HN 0.585 nan 8.150 nan 0.000 0.446 1133 A N -0.483 122.295 122.820 -0.071 0.000 2.067 1133 A HA 0.230 4.546 4.320 -0.006 0.000 0.219 1133 A C 1.268 178.831 177.584 -0.036 0.000 1.158 1133 A CA 0.426 52.423 52.037 -0.066 0.000 0.661 1133 A CB -0.539 18.396 19.000 -0.107 0.000 0.801 1133 A HN 0.497 nan 8.150 nan 0.000 0.452 1134 L N 0.000 121.211 121.223 -0.021 0.000 2.949 1134 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 1134 L CA 0.000 54.850 54.840 0.017 0.000 0.813 1134 L CB 0.000 42.085 42.059 0.043 0.000 0.961 1134 L HN 0.000 nan 8.230 nan 0.000 0.502