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 1hn2_1_A DATA FIRST_RESID 1001 DATA SEQUENCE AQEEEAEQNL SELSGPWRTV YIGSTNPEKI QENGPFRTYF RELVFDDEKG DATA SEQUENCE TVDFYFSVKR DGKWKNVHVK ATKQDDGTYV ADYEGQNVFK IVSLSRTHLV DATA SEQUENCE AHNINVDKHG QTTELTELFV KLNVEDEDLE KFWKLTEDKG IDKKNVVNFL DATA SEQUENCE ENENHPHPE 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 0.000 177.583 177.584 -0.001 0.000 1.274 1001 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1001 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 1002 Q N 2.047 121.845 119.800 -0.003 0.000 2.897 1002 Q HA 0.514 4.716 4.340 -0.230 0.000 0.201 1002 Q C 0.283 176.282 176.000 -0.002 0.000 1.137 1002 Q CA -0.121 55.681 55.803 -0.002 0.000 0.620 1002 Q CB -0.129 28.607 28.738 -0.004 0.000 4.785 1002 Q HN 0.794 nan 8.270 nan 0.000 0.362 1003 E N 0.540 120.739 120.200 -0.002 0.000 2.391 1003 E HA 0.168 4.380 4.350 -0.230 0.000 0.255 1003 E C -0.501 176.098 176.600 -0.003 0.000 1.187 1003 E CA -0.567 55.833 56.400 -0.001 0.000 0.941 1003 E CB 0.497 30.197 29.700 -0.000 0.000 1.010 1003 E HN 0.352 nan 8.360 nan 0.000 0.458 1004 E N 0.736 120.935 120.200 -0.002 0.000 2.232 1004 E HA 0.144 4.356 4.350 -0.230 0.000 0.264 1004 E C -0.527 176.071 176.600 -0.004 0.000 0.973 1004 E CA -0.911 55.487 56.400 -0.003 0.000 0.849 1004 E CB 1.288 30.988 29.700 -0.000 0.000 1.198 1004 E HN 0.461 nan 8.360 nan 0.000 0.407 1005 E N 0.577 120.774 120.200 -0.006 0.000 2.437 1005 E HA 0.157 4.369 4.350 -0.230 0.000 0.263 1005 E C -1.137 175.461 176.600 -0.004 0.000 1.030 1005 E CA 0.102 56.497 56.400 -0.008 0.000 0.934 1005 E CB 0.547 30.243 29.700 -0.008 0.000 0.943 1005 E HN 0.498 nan 8.360 nan 0.000 0.444 1006 A N 4.135 126.952 122.820 -0.005 0.000 2.271 1006 A HA 0.305 4.488 4.320 -0.230 0.000 0.317 1006 A C -0.480 177.105 177.584 0.002 0.000 1.245 1006 A CA -0.615 51.422 52.037 0.000 0.000 0.857 1006 A CB 0.614 19.616 19.000 0.002 0.000 1.175 1006 A HN 0.672 nan 8.150 nan 0.000 0.512 1007 E N 2.064 122.266 120.200 0.004 0.000 2.238 1007 E HA 0.071 4.283 4.350 -0.230 0.000 0.264 1007 E C 0.080 176.683 176.600 0.005 0.000 1.136 1007 E CA 0.348 56.751 56.400 0.005 0.000 0.929 1007 E CB 0.135 29.838 29.700 0.005 0.000 1.010 1007 E HN 0.568 nan 8.360 nan 0.000 0.440 1008 Q N 4.973 124.778 119.800 0.008 0.000 2.347 1008 Q HA 0.237 4.440 4.340 -0.230 0.000 0.262 1008 Q C -1.083 174.922 176.000 0.008 0.000 0.980 1008 Q CA -0.385 55.423 55.803 0.009 0.000 0.867 1008 Q CB 0.738 29.489 28.738 0.022 0.000 1.242 1008 Q HN 0.607 nan 8.270 nan 0.000 0.453 1009 N N 5.430 124.125 118.700 -0.008 0.000 2.762 1009 N HA 0.255 4.857 4.740 -0.230 0.000 0.252 1009 N C -0.031 175.451 175.510 -0.046 0.000 1.269 1009 N CA 0.005 53.050 53.050 -0.009 0.000 0.799 1009 N CB 0.846 39.332 38.487 -0.001 0.000 1.173 1009 N HN 0.572 nan 8.380 nan 0.000 0.516 1010 L N 0.190 121.368 121.223 -0.076 0.000 2.693 1010 L HA 0.133 4.335 4.340 -0.230 0.000 0.235 1010 L C 2.257 179.053 176.870 -0.123 0.000 1.127 1010 L CA 0.180 54.879 54.840 -0.236 0.000 0.914 1010 L CB 0.198 41.954 42.059 -0.506 0.000 1.193 1010 L HN 0.387 nan 8.230 nan 0.000 0.502 1011 S N 0.763 116.484 115.700 0.035 0.000 2.392 1011 S HA -0.291 4.041 4.470 -0.230 0.000 0.232 1011 S C 1.810 176.481 174.600 0.118 0.000 1.041 1011 S CA 1.990 60.262 58.200 0.120 0.000 1.026 1011 S CB -0.007 63.246 63.200 0.089 0.000 0.845 1011 S HN 0.497 nan 8.310 nan 0.000 0.465 1012 E N -0.342 119.894 120.200 0.060 0.000 2.130 1012 E HA -0.157 4.055 4.350 -0.230 0.000 0.196 1012 E C 1.567 178.232 176.600 0.109 0.000 0.998 1012 E CA 1.405 57.843 56.400 0.063 0.000 0.806 1012 E CB -0.130 29.587 29.700 0.027 0.000 0.738 1012 E HN 0.447 nan 8.360 nan 0.000 0.459 1013 L N 0.806 122.096 121.223 0.111 0.000 2.622 1013 L HA 0.008 4.210 4.340 -0.230 0.000 0.233 1013 L C 0.802 178.011 176.870 0.566 0.000 1.156 1013 L CA 0.506 55.509 54.840 0.272 0.000 0.866 1013 L CB -0.240 41.885 42.059 0.110 0.000 0.980 1013 L HN -0.159 nan 8.230 nan 0.000 0.448 1014 S N -0.144 115.842 115.700 0.475 0.000 2.568 1014 S HA 0.534 4.866 4.470 -0.230 0.000 0.282 1014 S C 0.719 175.524 174.600 0.343 0.000 1.338 1014 S CA 0.345 58.807 58.200 0.437 0.000 1.045 1014 S CB 0.702 64.061 63.200 0.265 0.000 0.873 1014 S HN 0.539 nan 8.310 nan 0.000 0.516 1015 G N 2.365 111.368 108.800 0.338 0.000 2.350 1015 G HA2 0.184 4.006 3.960 -0.230 0.000 0.282 1015 G HA3 0.184 4.006 3.960 -0.230 0.000 0.282 1015 G C -3.571 171.494 174.900 0.275 0.000 1.314 1015 G CA -1.023 44.205 45.100 0.214 0.000 0.915 1015 G HN 0.467 nan 8.290 nan 0.000 0.499 1016 P HA 0.432 nan 4.420 nan 0.000 0.282 1016 P C -1.305 176.050 177.300 0.091 0.000 1.262 1016 P CA 0.189 63.366 63.100 0.129 0.000 0.773 1016 P CB 0.590 32.311 31.700 0.035 0.000 0.879 1017 W N 3.387 124.771 121.300 0.140 0.000 2.882 1017 W HA 0.503 5.032 4.660 -0.217 0.000 0.345 1017 W C 0.254 176.937 176.519 0.273 0.000 1.125 1017 W CA -0.399 57.073 57.345 0.211 0.000 1.167 1017 W CB 1.746 31.366 29.460 0.266 0.000 1.431 1017 W HN 0.112 nan 8.180 nan 0.000 0.543 1018 R N 0.622 121.428 120.500 0.510 0.000 2.744 1018 R HA 0.511 4.713 4.340 -0.230 0.000 0.279 1018 R C -0.861 175.672 176.300 0.388 0.000 0.977 1018 R CA -0.995 55.347 56.100 0.403 0.000 0.906 1018 R CB 1.547 31.978 30.300 0.218 0.000 1.197 1018 R HN 0.349 nan 8.270 nan 0.000 0.463 1019 T N 1.125 115.848 114.554 0.282 0.000 2.832 1019 T HA 0.187 4.399 4.350 -0.230 0.000 0.296 1019 T C 1.349 175.970 174.700 -0.133 0.000 0.968 1019 T CA -0.281 61.813 62.100 -0.011 0.000 1.107 1019 T CB 1.154 69.962 68.868 -0.100 0.000 0.916 1019 T HN 0.220 nan 8.240 nan 0.000 0.517 1020 V N 2.184 121.925 119.914 -0.289 0.000 2.735 1020 V HA 0.270 4.252 4.120 -0.230 0.000 0.234 1020 V C -0.382 175.434 176.094 -0.463 0.000 1.121 1020 V CA 0.567 62.681 62.300 -0.310 0.000 1.160 1020 V CB -0.096 31.602 31.823 -0.208 0.000 0.908 1020 V HN 0.803 nan 8.190 nan 0.000 0.495 1021 Y N -1.141 118.971 120.300 -0.314 0.000 2.524 1021 Y HA 0.730 5.140 4.550 -0.233 0.000 0.347 1021 Y C -0.579 175.105 175.900 -0.361 0.000 1.005 1021 Y CA -0.755 57.185 58.100 -0.266 0.000 1.025 1021 Y CB 2.352 40.699 38.460 -0.189 0.000 1.275 1021 Y HN -0.015 nan 8.280 nan 0.000 0.460 1022 I N 1.800 122.339 120.570 -0.052 0.000 2.571 1022 I HA 0.564 4.596 4.170 -0.230 0.000 0.289 1022 I C -0.227 175.865 176.117 -0.042 0.000 1.115 1022 I CA -0.617 60.619 61.300 -0.106 0.000 1.045 1022 I CB 2.222 40.158 38.000 -0.107 0.000 1.238 1022 I HN 0.761 nan 8.210 nan 0.000 0.424 1023 G N 2.680 111.445 108.800 -0.058 0.000 2.473 1023 G HA2 0.700 4.522 3.960 -0.230 0.000 0.321 1023 G HA3 0.700 4.522 3.960 -0.230 0.000 0.321 1023 G C -1.393 173.477 174.900 -0.050 0.000 1.200 1023 G CA -0.489 44.579 45.100 -0.054 0.000 0.963 1023 G HN 0.473 nan 8.290 nan 0.000 0.483 1024 S N -1.448 114.225 115.700 -0.045 0.000 2.533 1024 S HA 0.486 4.818 4.470 -0.230 0.000 0.271 1024 S C 1.109 175.684 174.600 -0.041 0.000 1.143 1024 S CA 0.224 58.393 58.200 -0.052 0.000 0.891 1024 S CB 1.421 64.592 63.200 -0.049 0.000 1.105 1024 S HN 1.071 nan 8.310 nan 0.000 0.468 1025 T N 0.537 115.066 114.554 -0.042 0.000 3.055 1025 T HA 0.114 4.326 4.350 -0.230 0.000 0.265 1025 T C 0.550 175.236 174.700 -0.023 0.000 1.111 1025 T CA 0.578 62.660 62.100 -0.031 0.000 1.118 1025 T CB -0.330 68.523 68.868 -0.025 0.000 0.909 1025 T HN 0.425 nan 8.240 nan 0.000 0.501 1026 N N 2.034 120.719 118.700 -0.026 0.000 2.569 1026 N HA 0.276 4.878 4.740 -0.230 0.000 0.254 1026 N C -2.059 173.450 175.510 -0.002 0.000 1.004 1026 N CA -2.397 50.647 53.050 -0.011 0.000 0.904 1026 N CB 2.238 40.720 38.487 -0.009 0.000 1.165 1026 N HN -0.026 nan 8.380 nan 0.000 0.513 1027 P HA -0.154 nan 4.420 nan 0.000 0.218 1027 P C 0.591 177.908 177.300 0.028 0.000 1.148 1027 P CA 1.224 64.332 63.100 0.013 0.000 0.822 1027 P CB 0.661 32.367 31.700 0.010 0.000 0.784 1028 E N 0.222 120.439 120.200 0.029 0.000 2.118 1028 E HA -0.174 4.038 4.350 -0.230 0.000 0.195 1028 E C 2.012 178.650 176.600 0.063 0.000 0.992 1028 E CA 0.999 57.423 56.400 0.040 0.000 0.804 1028 E CB -0.224 29.498 29.700 0.036 0.000 0.741 1028 E HN 0.232 nan 8.360 nan 0.000 0.458 1029 K N 0.507 120.952 120.400 0.076 0.000 2.209 1029 K HA -0.109 4.073 4.320 -0.230 0.000 0.204 1029 K C 2.060 178.764 176.600 0.174 0.000 1.048 1029 K CA 0.976 57.350 56.287 0.145 0.000 0.940 1029 K CB -0.058 32.519 32.500 0.129 0.000 0.729 1029 K HN 0.435 nan 8.250 nan 0.000 0.451 1030 I N -2.692 117.943 120.570 0.108 0.000 4.154 1030 I HA 0.142 4.174 4.170 -0.230 0.000 0.334 1030 I C 0.348 176.508 176.117 0.073 0.000 1.371 1030 I CA -0.520 60.841 61.300 0.101 0.000 1.110 1030 I CB 0.178 38.220 38.000 0.069 0.000 1.085 1030 I HN -0.166 nan 8.210 nan 0.000 0.398 1031 Q N 2.473 122.311 119.800 0.063 0.000 2.500 1031 Q HA 0.196 4.398 4.340 -0.230 0.000 0.215 1031 Q C -0.141 175.893 176.000 0.056 0.000 1.062 1031 Q CA -0.350 55.485 55.803 0.053 0.000 0.996 1031 Q CB 0.600 29.363 28.738 0.041 0.000 1.239 1031 Q HN 0.316 nan 8.270 nan 0.000 0.578 1032 E N 1.443 121.673 120.200 0.050 0.000 2.529 1032 E HA -0.250 3.962 4.350 -0.230 0.000 0.259 1032 E C -0.011 176.597 176.600 0.015 0.000 0.966 1032 E CA 0.464 56.888 56.400 0.040 0.000 0.937 1032 E CB 0.073 29.794 29.700 0.035 0.000 0.923 1032 E HN 0.671 nan 8.360 nan 0.000 0.468 1033 N N 0.495 119.188 118.700 -0.011 0.000 2.965 1033 N HA -0.146 4.456 4.740 -0.230 0.000 0.232 1033 N C 0.235 175.746 175.510 0.002 0.000 0.913 1033 N CA 0.361 53.392 53.050 -0.032 0.000 0.981 1033 N CB -0.644 37.824 38.487 -0.032 0.000 1.077 1033 N HN 0.607 nan 8.380 nan 0.000 0.589 1034 G N 0.879 109.701 108.800 0.037 0.000 2.483 1034 G HA2 0.300 4.122 3.960 -0.230 0.000 0.248 1034 G HA3 0.300 4.122 3.960 -0.230 0.000 0.248 1034 G C -0.887 174.060 174.900 0.078 0.000 1.248 1034 G CA -0.615 44.527 45.100 0.070 0.000 0.838 1034 G HN 0.054 nan 8.290 nan 0.000 0.566 1035 P HA -0.068 nan 4.420 nan 0.000 0.222 1035 P C 0.624 177.870 177.300 -0.089 0.000 1.147 1035 P CA 0.986 64.066 63.100 -0.034 0.000 0.790 1035 P CB 0.160 31.764 31.700 -0.159 0.000 0.780 1036 F N -0.500 119.524 119.950 0.124 0.000 2.639 1036 F HA 0.279 4.742 4.527 -0.107 0.000 0.300 1036 F C 1.591 177.414 175.800 0.037 0.000 1.109 1036 F CA -0.466 57.594 58.000 0.100 0.000 1.335 1036 F CB -0.089 38.947 39.000 0.059 0.000 1.014 1036 F HN -0.276 nan 8.300 nan 0.000 0.537 1037 R N 1.887 122.479 120.500 0.154 0.000 4.138 1037 R HA 0.112 4.314 4.340 -0.230 0.000 0.206 1037 R C -0.260 176.093 176.300 0.088 0.000 1.667 1037 R CA -0.021 56.127 56.100 0.080 0.000 1.481 1037 R CB -0.555 29.808 30.300 0.106 0.000 1.388 1037 R HN 0.136 nan 8.270 nan 0.000 0.776 1038 T N -0.328 114.251 114.554 0.042 0.000 2.733 1038 T HA 0.222 4.434 4.350 -0.230 0.000 0.294 1038 T C -0.410 174.401 174.700 0.186 0.000 0.956 1038 T CA -0.527 61.657 62.100 0.140 0.000 0.987 1038 T CB 0.581 69.339 68.868 -0.183 0.000 0.920 1038 T HN 0.232 nan 8.240 nan 0.000 0.470 1039 Y N 3.221 123.796 120.300 0.459 0.000 2.477 1039 Y HA 0.405 4.816 4.550 -0.232 0.000 0.349 1039 Y C 0.345 176.589 175.900 0.574 0.000 0.977 1039 Y CA -1.420 56.938 58.100 0.431 0.000 1.214 1039 Y CB 0.098 38.761 38.460 0.338 0.000 1.124 1039 Y HN 0.563 nan 8.280 nan 0.000 0.521 1040 F N 3.189 123.364 119.950 0.374 0.000 2.553 1040 F HA 0.183 4.567 4.527 -0.239 0.000 0.356 1040 F C 1.310 177.299 175.800 0.315 0.000 1.142 1040 F CA -0.206 58.008 58.000 0.356 0.000 1.322 1040 F CB 0.779 39.970 39.000 0.319 0.000 1.126 1040 F HN 0.533 nan 8.300 nan 0.000 0.599 1041 R N 0.151 120.878 120.500 0.378 0.000 2.437 1041 R HA 0.179 4.382 4.340 -0.230 0.000 0.184 1041 R C -0.495 175.940 176.300 0.225 0.000 0.850 1041 R CA -0.075 56.172 56.100 0.244 0.000 1.073 1041 R CB 0.636 31.030 30.300 0.157 0.000 1.336 1041 R HN 0.576 nan 8.270 nan 0.000 0.640 1042 E N 0.317 120.642 120.200 0.208 0.000 2.372 1042 E HA 0.464 4.676 4.350 -0.230 0.000 0.279 1042 E C -1.881 174.785 176.600 0.110 0.000 0.946 1042 E CA -0.411 56.102 56.400 0.188 0.000 0.769 1042 E CB 1.918 31.639 29.700 0.035 0.000 1.230 1042 E HN -0.045 nan 8.360 nan 0.000 0.442 1043 L N 2.955 124.209 121.223 0.052 0.000 2.410 1043 L HA 0.693 4.895 4.340 -0.230 0.000 0.270 1043 L C -1.202 175.511 176.870 -0.263 0.000 0.983 1043 L CA -1.218 53.404 54.840 -0.364 0.000 0.822 1043 L CB 2.099 43.664 42.059 -0.824 0.000 1.285 1043 L HN 0.343 nan 8.230 nan 0.000 0.409 1044 V N 2.985 122.663 119.914 -0.395 0.000 2.443 1044 V HA 0.442 4.424 4.120 -0.230 0.000 0.293 1044 V C -0.740 175.144 176.094 -0.349 0.000 1.021 1044 V CA -0.443 61.743 62.300 -0.190 0.000 0.848 1044 V CB 1.645 33.469 31.823 0.002 0.000 0.998 1044 V HN 0.379 nan 8.190 nan 0.000 0.424 1045 F N 2.715 122.645 119.950 -0.034 0.000 2.420 1045 F HA 0.538 4.934 4.527 -0.218 0.000 0.342 1045 F C 0.308 176.120 175.800 0.022 0.000 1.113 1045 F CA -0.454 57.530 58.000 -0.026 0.000 1.059 1045 F CB 1.463 40.449 39.000 -0.024 0.000 1.128 1045 F HN 0.402 nan 8.300 nan 0.000 0.475 1046 D N 3.079 123.601 120.400 0.203 0.000 2.462 1046 D HA 0.148 4.650 4.640 -0.230 0.000 0.245 1046 D C 0.248 176.633 176.300 0.141 0.000 1.122 1046 D CA -0.307 53.778 54.000 0.141 0.000 0.864 1046 D CB 0.903 41.762 40.800 0.098 0.000 1.098 1046 D HN 0.493 nan 8.370 nan 0.000 0.541 1047 D N 2.586 123.058 120.400 0.120 0.000 2.264 1047 D HA -0.107 4.395 4.640 -0.230 0.000 0.208 1047 D C 1.082 177.421 176.300 0.065 0.000 0.966 1047 D CA 0.899 54.954 54.000 0.092 0.000 0.864 1047 D CB 0.622 41.462 40.800 0.067 0.000 0.933 1047 D HN 0.603 nan 8.370 nan 0.000 0.499 1048 E N 0.322 120.558 120.200 0.059 0.000 2.086 1048 E HA -0.019 4.193 4.350 -0.230 0.000 0.190 1048 E C 1.776 178.400 176.600 0.040 0.000 0.975 1048 E CA 0.589 57.014 56.400 0.043 0.000 0.813 1048 E CB 0.273 29.995 29.700 0.038 0.000 0.768 1048 E HN -0.052 nan 8.360 nan 0.000 0.457 1049 K N -0.303 120.128 120.400 0.051 0.000 2.400 1049 K HA 0.105 4.287 4.320 -0.230 0.000 0.194 1049 K C 0.773 177.404 176.600 0.052 0.000 1.033 1049 K CA 0.705 57.020 56.287 0.046 0.000 1.021 1049 K CB 0.596 33.127 32.500 0.051 0.000 0.808 1049 K HN 0.257 nan 8.250 nan 0.000 0.505 1050 G N 2.960 111.802 108.800 0.071 0.000 2.295 1050 G HA2 -0.272 3.550 3.960 -0.230 0.000 0.287 1050 G HA3 -0.272 3.550 3.960 -0.230 0.000 0.287 1050 G C 0.182 175.163 174.900 0.135 0.000 1.055 1050 G CA 0.978 46.127 45.100 0.082 0.000 0.922 1050 G HN 0.408 nan 8.290 nan 0.000 0.503 1051 T N -3.817 110.842 114.554 0.175 0.000 2.888 1051 T HA 0.807 5.019 4.350 -0.230 0.000 0.288 1051 T C -0.618 174.179 174.700 0.162 0.000 1.063 1051 T CA -0.564 61.653 62.100 0.194 0.000 1.010 1051 T CB 3.176 72.110 68.868 0.109 0.000 1.214 1051 T HN 0.983 nan 8.240 nan 0.000 0.533 1052 V N 1.157 121.103 119.914 0.054 0.000 2.612 1052 V HA 0.428 4.410 4.120 -0.230 0.000 0.301 1052 V C -1.395 174.510 176.094 -0.316 0.000 1.059 1052 V CA -0.883 61.236 62.300 -0.302 0.000 0.886 1052 V CB 1.790 33.303 31.823 -0.517 0.000 1.007 1052 V HN 1.031 nan 8.190 nan 0.000 0.426 1053 D N 4.261 124.429 120.400 -0.388 0.000 2.280 1053 D HA 0.589 5.091 4.640 -0.230 0.000 0.236 1053 D C -0.856 175.149 176.300 -0.491 0.000 1.082 1053 D CA 0.012 53.862 54.000 -0.251 0.000 0.834 1053 D CB 1.220 42.041 40.800 0.036 0.000 1.100 1053 D HN 0.334 nan 8.370 nan 0.000 0.486 1054 F N 2.127 121.815 119.950 -0.437 0.000 2.420 1054 F HA 0.405 4.861 4.527 -0.117 0.000 0.342 1054 F C -0.380 175.116 175.800 -0.507 0.000 1.113 1054 F CA -0.703 57.018 58.000 -0.465 0.000 1.059 1054 F CB 0.824 39.565 39.000 -0.431 0.000 1.128 1054 F HN 0.280 nan 8.300 nan 0.000 0.475 1055 Y N 4.518 124.779 120.300 -0.064 0.000 2.326 1055 Y HA 0.521 4.951 4.550 -0.200 0.000 0.331 1055 Y C -0.527 175.343 175.900 -0.050 0.000 0.962 1055 Y CA -1.221 56.826 58.100 -0.089 0.000 1.167 1055 Y CB 1.103 39.519 38.460 -0.074 0.000 1.148 1055 Y HN 0.483 nan 8.280 nan 0.000 0.463 1056 F N -1.228 118.711 119.950 -0.019 0.000 2.715 1056 F HA 0.895 5.142 4.527 -0.466 0.000 0.318 1056 F C -0.951 174.944 175.800 0.158 0.000 1.141 1056 F CA -1.411 56.615 58.000 0.044 0.000 0.950 1056 F CB 1.355 40.317 39.000 -0.064 0.000 1.374 1056 F HN 0.099 nan 8.300 nan 0.000 0.477 1057 S N 0.713 116.736 115.700 0.539 0.000 2.513 1057 S HA 0.845 5.177 4.470 -0.230 0.000 0.299 1057 S C -1.024 174.034 174.600 0.764 0.000 1.087 1057 S CA -0.621 57.898 58.200 0.531 0.000 1.012 1057 S CB 1.871 65.363 63.200 0.487 0.000 1.044 1057 S HN 1.083 nan 8.310 nan 0.000 0.485 1058 V N 0.033 120.317 119.914 0.618 0.000 2.971 1058 V HA 0.647 4.629 4.120 -0.230 0.000 0.309 1058 V C -0.913 175.210 176.094 0.049 0.000 1.130 1058 V CA -1.089 61.469 62.300 0.431 0.000 0.964 1058 V CB 1.805 33.847 31.823 0.366 0.000 1.029 1058 V HN 0.800 nan 8.190 nan 0.000 0.427 1059 K N 2.767 122.920 120.400 -0.412 0.000 2.234 1059 K HA 0.609 4.791 4.320 -0.230 0.000 0.277 1059 K C -0.893 175.503 176.600 -0.339 0.000 1.038 1059 K CA -0.683 55.122 56.287 -0.803 0.000 0.888 1059 K CB 0.756 32.467 32.500 -1.316 0.000 1.091 1059 K HN 0.721 nan 8.250 nan 0.000 0.467 1060 R N 3.276 123.628 120.500 -0.247 0.000 2.502 1060 R HA 0.153 4.355 4.340 -0.230 0.000 0.300 1060 R C -1.004 175.223 176.300 -0.121 0.000 0.984 1060 R CA -0.596 55.425 56.100 -0.131 0.000 0.882 1060 R CB 1.229 31.492 30.300 -0.062 0.000 1.180 1060 R HN 0.832 nan 8.270 nan 0.000 0.444 1061 D N 1.603 121.944 120.400 -0.098 0.000 2.772 1061 D HA -0.179 4.323 4.640 -0.230 0.000 0.233 1061 D C 0.765 177.012 176.300 -0.090 0.000 1.143 1061 D CA 1.839 55.794 54.000 -0.075 0.000 0.700 1061 D CB -0.972 39.797 40.800 -0.051 0.000 1.076 1061 D HN 1.029 nan 8.370 nan 0.000 0.430 1062 G N -1.340 107.378 108.800 -0.135 0.000 2.143 1062 G HA2 -0.325 3.497 3.960 -0.230 0.000 0.248 1062 G HA3 -0.325 3.497 3.960 -0.230 0.000 0.248 1062 G C 0.142 174.945 174.900 -0.163 0.000 0.991 1062 G CA 0.581 45.596 45.100 -0.141 0.000 0.689 1062 G HN 0.352 nan 8.290 nan 0.000 0.522 1063 K N -0.879 119.396 120.400 -0.208 0.000 2.468 1063 K HA 0.547 4.729 4.320 -0.230 0.000 0.252 1063 K C -0.765 175.712 176.600 -0.204 0.000 0.932 1063 K CA -1.407 54.795 56.287 -0.140 0.000 0.794 1063 K CB 0.869 33.335 32.500 -0.057 0.000 1.241 1063 K HN 0.182 nan 8.250 nan 0.000 0.428 1064 W N 2.443 123.719 121.300 -0.039 0.000 2.272 1064 W HA 0.366 4.883 4.660 -0.239 0.000 0.318 1064 W C 0.286 176.826 176.519 0.035 0.000 1.255 1064 W CA -0.218 57.131 57.345 0.007 0.000 1.200 1064 W CB 0.922 30.380 29.460 -0.002 0.000 1.170 1064 W HN 0.157 nan 8.180 nan 0.000 0.549 1065 K N 2.744 123.328 120.400 0.307 0.000 2.378 1065 K HA 0.326 4.509 4.320 -0.230 0.000 0.252 1065 K C -0.778 175.936 176.600 0.191 0.000 0.931 1065 K CA -0.715 55.685 56.287 0.188 0.000 0.794 1065 K CB 1.017 33.578 32.500 0.102 0.000 1.181 1065 K HN 0.246 nan 8.250 nan 0.000 0.425 1066 N N 1.809 120.574 118.700 0.109 0.000 2.426 1066 N HA 0.294 4.896 4.740 -0.230 0.000 0.257 1066 N C -1.023 174.435 175.510 -0.086 0.000 1.002 1066 N CA -0.352 52.726 53.050 0.047 0.000 0.942 1066 N CB 1.451 39.984 38.487 0.076 0.000 1.112 1066 N HN 0.129 nan 8.380 nan 0.000 0.499 1067 V N 1.817 121.530 119.914 -0.336 0.000 2.667 1067 V HA 0.292 4.274 4.120 -0.230 0.000 0.308 1067 V C -0.396 175.344 176.094 -0.590 0.000 1.048 1067 V CA -0.711 61.260 62.300 -0.549 0.000 0.928 1067 V CB 1.694 32.928 31.823 -0.982 0.000 1.004 1067 V HN 0.671 nan 8.190 nan 0.000 0.444 1068 H N 2.467 121.243 119.070 -0.489 0.000 2.658 1068 H HA 0.751 5.182 4.556 -0.208 0.000 0.337 1068 H C -1.505 173.601 175.328 -0.370 0.000 1.009 1068 H CA -0.549 55.182 56.048 -0.529 0.000 1.231 1068 H CB 1.697 31.230 29.762 -0.383 0.000 1.508 1068 H HN 0.391 nan 8.280 nan 0.000 0.517 1069 V N 5.801 125.323 119.914 -0.654 0.000 2.588 1069 V HA 0.353 4.335 4.120 -0.230 0.000 0.304 1069 V C -0.272 175.592 176.094 -0.383 0.000 1.042 1069 V CA -0.953 61.083 62.300 -0.441 0.000 0.877 1069 V CB 1.827 33.536 31.823 -0.190 0.000 0.996 1069 V HN 0.716 nan 8.190 nan 0.000 0.425 1070 K N 2.664 122.886 120.400 -0.296 0.000 2.235 1070 K HA 0.807 4.989 4.320 -0.230 0.000 0.266 1070 K C -0.426 176.214 176.600 0.066 0.000 0.980 1070 K CA -0.266 55.962 56.287 -0.099 0.000 0.849 1070 K CB 1.719 34.173 32.500 -0.077 0.000 1.098 1070 K HN 0.875 nan 8.250 nan 0.000 0.445 1071 A N 2.390 125.328 122.820 0.197 0.000 2.337 1071 A HA 0.582 4.764 4.320 -0.230 0.000 0.329 1071 A C -0.764 176.980 177.584 0.266 0.000 1.146 1071 A CA -0.584 51.630 52.037 0.296 0.000 0.800 1071 A CB 1.360 20.706 19.000 0.576 0.000 1.220 1071 A HN 0.618 nan 8.150 nan 0.000 0.472 1072 T N 2.047 116.719 114.554 0.196 0.000 2.807 1072 T HA 0.373 4.585 4.350 -0.230 0.000 0.279 1072 T C 0.007 174.680 174.700 -0.045 0.000 0.993 1072 T CA -0.556 61.604 62.100 0.100 0.000 0.970 1072 T CB 1.216 70.103 68.868 0.032 0.000 0.950 1072 T HN 0.697 nan 8.240 nan 0.000 0.441 1073 K N 2.290 122.554 120.400 -0.226 0.000 2.219 1073 K HA 0.261 4.443 4.320 -0.230 0.000 0.258 1073 K C -0.210 176.185 176.600 -0.342 0.000 1.008 1073 K CA -0.204 55.692 56.287 -0.653 0.000 0.928 1073 K CB 0.556 32.650 32.500 -0.676 0.000 0.983 1073 K HN 0.607 nan 8.250 nan 0.000 0.484 1074 Q N 1.021 120.613 119.800 -0.347 0.000 2.458 1074 Q HA 0.142 4.344 4.340 -0.230 0.000 0.282 1074 Q C -0.151 175.750 176.000 -0.166 0.000 1.106 1074 Q CA -1.005 54.681 55.803 -0.196 0.000 0.814 1074 Q CB 1.472 30.116 28.738 -0.157 0.000 1.425 1074 Q HN 0.581 nan 8.270 nan 0.000 0.437 1075 D N 0.848 121.184 120.400 -0.108 0.000 2.190 1075 D HA -0.207 4.295 4.640 -0.230 0.000 0.200 1075 D C 1.192 177.443 176.300 -0.082 0.000 0.992 1075 D CA 1.418 55.369 54.000 -0.082 0.000 0.854 1075 D CB -0.015 40.751 40.800 -0.056 0.000 0.936 1075 D HN 0.581 nan 8.370 nan 0.000 0.462 1076 D N -0.455 119.893 120.400 -0.088 0.000 2.182 1076 D HA -0.136 4.366 4.640 -0.230 0.000 0.201 1076 D C 1.758 178.008 176.300 -0.084 0.000 0.986 1076 D CA 1.997 55.952 54.000 -0.075 0.000 0.847 1076 D CB -0.074 40.681 40.800 -0.075 0.000 0.942 1076 D HN 0.347 nan 8.370 nan 0.000 0.467 1077 G N -1.044 107.673 108.800 -0.139 0.000 2.238 1077 G HA2 -0.236 3.586 3.960 -0.230 0.000 0.217 1077 G HA3 -0.236 3.586 3.960 -0.230 0.000 0.217 1077 G C 0.650 175.431 174.900 -0.200 0.000 0.996 1077 G CA 0.740 45.754 45.100 -0.144 0.000 0.632 1077 G HN 0.685 nan 8.290 nan 0.000 0.503 1078 T N -1.331 113.107 114.554 -0.192 0.000 2.788 1078 T HA 0.674 4.886 4.350 -0.230 0.000 0.280 1078 T C -0.139 174.324 174.700 -0.395 0.000 0.984 1078 T CA -0.299 61.691 62.100 -0.183 0.000 0.972 1078 T CB 1.723 70.515 68.868 -0.127 0.000 1.039 1078 T HN 0.404 nan 8.240 nan 0.000 0.530 1079 Y N -1.161 118.827 120.300 -0.521 0.000 2.485 1079 Y HA 0.642 5.054 4.550 -0.231 0.000 0.345 1079 Y C -0.154 175.519 175.900 -0.377 0.000 0.998 1079 Y CA -1.180 56.614 58.100 -0.510 0.000 1.059 1079 Y CB 2.126 40.084 38.460 -0.837 0.000 1.234 1079 Y HN 0.530 nan 8.280 nan 0.000 0.461 1080 V N 1.710 121.615 119.914 -0.015 0.000 2.769 1080 V HA 0.969 4.951 4.120 -0.230 0.000 0.312 1080 V C -0.610 175.549 176.094 0.109 0.000 1.061 1080 V CA -0.790 61.531 62.300 0.035 0.000 0.931 1080 V CB 1.656 33.481 31.823 0.004 0.000 1.010 1080 V HN 0.904 nan 8.190 nan 0.000 0.433 1081 A N 2.257 125.153 122.820 0.126 0.000 2.605 1081 A HA 0.676 4.858 4.320 -0.230 0.000 0.294 1081 A C -1.791 175.858 177.584 0.108 0.000 1.062 1081 A CA -0.686 51.424 52.037 0.121 0.000 0.682 1081 A CB 1.594 20.684 19.000 0.150 0.000 1.278 1081 A HN 0.687 nan 8.150 nan 0.000 0.410 1082 D N 0.844 121.295 120.400 0.085 0.000 2.280 1082 D HA 0.551 5.053 4.640 -0.230 0.000 0.236 1082 D C -1.646 174.745 176.300 0.153 0.000 1.082 1082 D CA 0.835 54.886 54.000 0.086 0.000 0.834 1082 D CB 1.530 42.355 40.800 0.041 0.000 1.100 1082 D HN 0.505 nan 8.370 nan 0.000 0.486 1083 Y N 1.913 122.212 120.300 -0.001 0.000 2.246 1083 Y HA 0.020 4.539 4.550 -0.052 0.000 0.315 1083 Y C -0.583 175.306 175.900 -0.019 0.000 1.251 1083 Y CA -0.694 57.386 58.100 -0.033 0.000 1.212 1083 Y CB 0.588 39.014 38.460 -0.058 0.000 1.277 1083 Y HN 0.224 nan 8.280 nan 0.000 0.398 1084 E N 3.370 123.204 120.200 -0.611 0.000 2.328 1084 E HA -0.170 4.043 4.350 -0.230 0.000 0.233 1084 E C 0.505 177.021 176.600 -0.139 0.000 1.219 1084 E CA 1.893 58.018 56.400 -0.458 0.000 0.717 1084 E CB -1.297 27.984 29.700 -0.698 0.000 1.210 1084 E HN 1.564 nan 8.360 nan 0.000 0.381 1085 G N -0.837 107.913 108.800 -0.082 0.000 2.342 1085 G HA2 -0.126 3.696 3.960 -0.230 0.000 0.220 1085 G HA3 -0.126 3.696 3.960 -0.230 0.000 0.220 1085 G C -1.047 173.873 174.900 0.033 0.000 1.243 1085 G CA -0.448 44.642 45.100 -0.016 0.000 1.083 1085 G HN 0.068 nan 8.290 nan 0.000 0.500 1086 Q N 0.518 120.343 119.800 0.042 0.000 2.256 1086 Q HA 0.566 4.768 4.340 -0.230 0.000 0.257 1086 Q C -0.671 175.379 176.000 0.084 0.000 0.936 1086 Q CA -0.468 55.368 55.803 0.055 0.000 0.903 1086 Q CB 1.599 30.354 28.738 0.029 0.000 1.263 1086 Q HN 0.515 nan 8.270 nan 0.000 0.440 1087 N N 0.213 118.977 118.700 0.108 0.000 2.238 1087 N HA 0.531 5.133 4.740 -0.230 0.000 0.302 1087 N C -1.507 174.071 175.510 0.112 0.000 1.072 1087 N CA -0.514 52.617 53.050 0.133 0.000 0.792 1087 N CB 2.356 40.973 38.487 0.217 0.000 1.425 1087 N HN 0.143 nan 8.380 nan 0.000 0.478 1088 V N 2.566 122.531 119.914 0.085 0.000 2.419 1088 V HA 0.511 4.493 4.120 -0.230 0.000 0.287 1088 V C -1.225 174.906 176.094 0.061 0.000 1.017 1088 V CA -0.725 61.592 62.300 0.028 0.000 0.844 1088 V CB -0.087 31.721 31.823 -0.024 0.000 1.011 1088 V HN 0.675 nan 8.190 nan 0.000 0.429 1089 F N 3.123 123.086 119.950 0.022 0.000 2.579 1089 F HA 0.892 5.277 4.527 -0.236 0.000 0.324 1089 F C -0.701 175.158 175.800 0.098 0.000 1.058 1089 F CA -0.918 57.084 58.000 0.004 0.000 0.944 1089 F CB 1.859 40.870 39.000 0.019 0.000 1.245 1089 F HN 0.233 nan 8.300 nan 0.000 0.477 1090 K N 3.396 123.984 120.400 0.313 0.000 2.378 1090 K HA 0.486 4.668 4.320 -0.230 0.000 0.252 1090 K C -1.343 175.486 176.600 0.382 0.000 0.931 1090 K CA -0.640 55.802 56.287 0.258 0.000 0.794 1090 K CB 2.047 34.645 32.500 0.163 0.000 1.181 1090 K HN 0.891 nan 8.250 nan 0.000 0.425 1091 I N 4.866 125.639 120.570 0.338 0.000 2.322 1091 I HA 0.022 4.054 4.170 -0.230 0.000 0.292 1091 I C 1.456 177.699 176.117 0.210 0.000 1.060 1091 I CA -0.296 61.175 61.300 0.284 0.000 1.309 1091 I CB 1.200 39.341 38.000 0.235 0.000 1.415 1091 I HN 0.329 nan 8.210 nan 0.000 0.492 1092 V N 3.927 123.964 119.914 0.205 0.000 2.446 1092 V HA -0.043 3.939 4.120 -0.230 0.000 0.244 1092 V C 0.908 177.091 176.094 0.149 0.000 1.039 1092 V CA 1.018 63.418 62.300 0.166 0.000 1.045 1092 V CB 0.158 32.076 31.823 0.158 0.000 0.681 1092 V HN 0.742 nan 8.190 nan 0.000 0.459 1093 S N -0.424 115.381 115.700 0.175 0.000 2.547 1093 S HA 0.724 5.056 4.470 -0.230 0.000 0.281 1093 S C -1.623 173.046 174.600 0.116 0.000 1.118 1093 S CA -0.452 57.868 58.200 0.200 0.000 0.947 1093 S CB 1.610 65.002 63.200 0.320 0.000 1.053 1093 S HN 0.189 nan 8.310 nan 0.000 0.482 1094 L N 3.922 125.134 121.223 -0.018 0.000 2.472 1094 L HA 0.874 5.076 4.340 -0.230 0.000 0.260 1094 L C -0.609 176.122 176.870 -0.230 0.000 0.963 1094 L CA 0.252 54.976 54.840 -0.194 0.000 0.829 1094 L CB 1.970 43.982 42.059 -0.079 0.000 1.348 1094 L HN 0.864 nan 8.230 nan 0.000 0.408 1095 S N 2.874 118.387 115.700 -0.312 0.000 2.790 1095 S HA 0.568 4.900 4.470 -0.230 0.000 0.292 1095 S C 0.494 175.093 174.600 -0.002 0.000 1.197 1095 S CA -0.781 57.353 58.200 -0.108 0.000 0.851 1095 S CB 1.360 64.551 63.200 -0.015 0.000 1.217 1095 S HN 0.644 nan 8.310 nan 0.000 0.526 1096 R N 0.249 120.765 120.500 0.027 0.000 2.285 1096 R HA 0.046 4.248 4.340 -0.230 0.000 0.213 1096 R C 1.451 177.738 176.300 -0.023 0.000 1.068 1096 R CA 1.611 57.727 56.100 0.026 0.000 1.004 1096 R CB -0.478 29.830 30.300 0.013 0.000 0.873 1096 R HN 0.880 nan 8.270 nan 0.000 0.467 1097 T N -3.492 111.069 114.554 0.013 0.000 2.958 1097 T HA 0.057 4.269 4.350 -0.230 0.000 0.256 1097 T C 0.202 174.950 174.700 0.080 0.000 0.983 1097 T CA -0.371 61.708 62.100 -0.034 0.000 0.924 1097 T CB 0.124 69.014 68.868 0.037 0.000 1.136 1097 T HN 0.437 nan 8.240 nan 0.000 0.506 1098 H N -0.310 118.884 119.070 0.206 0.000 2.946 1098 H HA 0.797 5.215 4.556 -0.231 0.000 0.365 1098 H C -1.676 173.950 175.328 0.496 0.000 1.197 1098 H CA -1.505 54.759 56.048 0.360 0.000 1.131 1098 H CB 1.568 31.451 29.762 0.203 0.000 1.849 1098 H HN 0.207 nan 8.280 nan 0.000 0.555 1099 L N 2.134 123.666 121.223 0.515 0.000 2.470 1099 L HA 0.614 4.816 4.340 -0.230 0.000 0.268 1099 L C -1.848 175.274 176.870 0.419 0.000 0.964 1099 L CA -0.638 54.394 54.840 0.320 0.000 0.839 1099 L CB 2.001 44.152 42.059 0.154 0.000 1.276 1099 L HN 0.672 nan 8.230 nan 0.000 0.403 1100 V N 4.785 124.902 119.914 0.339 0.000 2.409 1100 V HA 0.960 4.943 4.120 -0.230 0.000 0.291 1100 V C 0.151 176.395 176.094 0.250 0.000 1.020 1100 V CA 0.093 62.557 62.300 0.273 0.000 0.848 1100 V CB 1.038 33.000 31.823 0.232 0.000 0.990 1100 V HN 1.048 nan 8.190 nan 0.000 0.430 1101 A N 3.437 126.414 122.820 0.261 0.000 2.479 1101 A HA 0.823 5.005 4.320 -0.230 0.000 0.296 1101 A C -1.074 176.677 177.584 0.278 0.000 1.121 1101 A CA -0.641 51.563 52.037 0.278 0.000 0.743 1101 A CB 1.712 20.869 19.000 0.262 0.000 1.323 1101 A HN 0.969 nan 8.150 nan 0.000 0.415 1102 H N 1.696 120.874 119.070 0.181 0.000 2.609 1102 H HA 0.474 4.894 4.556 -0.227 0.000 0.344 1102 H C -1.374 174.057 175.328 0.172 0.000 1.040 1102 H CA -0.535 55.590 56.048 0.127 0.000 1.216 1102 H CB 1.056 30.880 29.762 0.104 0.000 1.529 1102 H HN 0.759 nan 8.280 nan 0.000 0.519 1103 N N 5.686 124.451 118.700 0.107 0.000 2.269 1103 N HA 0.275 4.877 4.740 -0.230 0.000 0.304 1103 N C -1.224 174.217 175.510 -0.115 0.000 1.072 1103 N CA -0.576 52.468 53.050 -0.010 0.000 0.802 1103 N CB 1.921 40.416 38.487 0.014 0.000 1.348 1103 N HN 0.549 nan 8.380 nan 0.000 0.484 1104 I N 2.611 123.104 120.570 -0.128 0.000 2.389 1104 I HA 0.255 4.287 4.170 -0.230 0.000 0.288 1104 I C -0.211 175.874 176.117 -0.053 0.000 0.999 1104 I CA -0.771 60.471 61.300 -0.096 0.000 1.129 1104 I CB 1.590 39.531 38.000 -0.098 0.000 1.288 1104 I HN 0.439 nan 8.210 nan 0.000 0.444 1105 N N 6.119 124.768 118.700 -0.084 0.000 2.314 1105 N HA 0.519 5.122 4.740 -0.230 0.000 0.304 1105 N C -1.738 173.761 175.510 -0.018 0.000 1.073 1105 N CA -0.350 52.675 53.050 -0.041 0.000 0.822 1105 N CB 2.662 41.068 38.487 -0.135 0.000 1.280 1105 N HN 0.264 nan 8.380 nan 0.000 0.489 1106 V N 3.269 123.193 119.914 0.017 0.000 2.409 1106 V HA 0.160 4.142 4.120 -0.230 0.000 0.290 1106 V C -0.253 175.851 176.094 0.015 0.000 1.017 1106 V CA -0.860 61.448 62.300 0.013 0.000 0.841 1106 V CB 1.148 32.978 31.823 0.010 0.000 1.003 1106 V HN 0.807 nan 8.190 nan 0.000 0.426 1107 D N 4.254 124.661 120.400 0.012 0.000 2.414 1107 D HA 0.100 4.602 4.640 -0.230 0.000 0.259 1107 D C 1.170 177.424 176.300 -0.077 0.000 1.269 1107 D CA -0.626 53.361 54.000 -0.023 0.000 1.028 1107 D CB 0.642 41.434 40.800 -0.013 0.000 1.093 1107 D HN 0.535 nan 8.370 nan 0.000 0.545 1108 K N -1.434 118.852 120.400 -0.190 0.000 2.519 1108 K HA -0.137 4.045 4.320 -0.230 0.000 0.196 1108 K C 0.359 176.782 176.600 -0.295 0.000 1.041 1108 K CA 0.900 57.027 56.287 -0.268 0.000 0.954 1108 K CB -0.358 31.922 32.500 -0.367 0.000 0.774 1108 K HN 0.379 nan 8.250 nan 0.000 0.480 1109 H N -0.171 118.899 119.070 -0.000 0.000 2.592 1109 H HA 0.195 4.617 4.556 -0.223 0.000 0.279 1109 H C 1.030 176.359 175.328 0.001 0.000 1.089 1109 H CA 0.186 56.234 56.048 -0.000 0.000 1.150 1109 H CB 1.036 30.797 29.762 -0.000 0.000 1.575 1109 H HN 0.503 nan 8.280 nan 0.000 0.547 1110 G N 1.455 110.300 108.800 0.075 0.000 2.168 1110 G HA2 -0.301 3.521 3.960 -0.230 0.000 0.263 1110 G HA3 -0.301 3.521 3.960 -0.230 0.000 0.263 1110 G C 0.240 175.168 174.900 0.047 0.000 0.977 1110 G CA 0.011 45.141 45.100 0.049 0.000 0.659 1110 G HN 0.446 nan 8.290 nan 0.000 0.533 1111 Q N 0.757 120.595 119.800 0.063 0.000 2.313 1111 Q HA 0.446 4.648 4.340 -0.230 0.000 0.266 1111 Q C -0.164 175.850 176.000 0.024 0.000 0.989 1111 Q CA 0.419 56.250 55.803 0.047 0.000 0.890 1111 Q CB 0.806 29.582 28.738 0.064 0.000 1.200 1111 Q HN 0.233 nan 8.270 nan 0.000 0.396 1112 T N 2.609 117.170 114.554 0.012 0.000 2.767 1112 T HA 0.374 4.586 4.350 -0.230 0.000 0.284 1112 T C -0.325 174.366 174.700 -0.015 0.000 0.973 1112 T CA -0.413 61.686 62.100 -0.001 0.000 0.996 1112 T CB 1.057 69.928 68.868 0.004 0.000 0.927 1112 T HN 0.428 nan 8.240 nan 0.000 0.456 1113 T N 3.776 118.304 114.554 -0.043 0.000 2.848 1113 T HA 0.372 4.584 4.350 -0.230 0.000 0.285 1113 T C -0.538 174.111 174.700 -0.086 0.000 0.995 1113 T CA -0.859 61.196 62.100 -0.074 0.000 0.970 1113 T CB 1.563 70.353 68.868 -0.131 0.000 0.976 1113 T HN 0.505 nan 8.240 nan 0.000 0.441 1114 E N 2.579 122.755 120.200 -0.039 0.000 2.166 1114 E HA 0.584 4.796 4.350 -0.230 0.000 0.275 1114 E C -1.047 175.547 176.600 -0.011 0.000 0.941 1114 E CA -0.758 55.660 56.400 0.029 0.000 0.784 1114 E CB 1.765 31.541 29.700 0.126 0.000 1.115 1114 E HN 0.320 nan 8.360 nan 0.000 0.399 1115 L N 1.442 122.673 121.223 0.013 0.000 2.370 1115 L HA 0.476 4.678 4.340 -0.230 0.000 0.266 1115 L C 0.045 176.959 176.870 0.073 0.000 1.002 1115 L CA -0.657 54.167 54.840 -0.026 0.000 0.818 1115 L CB 2.118 44.089 42.059 -0.147 0.000 1.325 1115 L HN 0.546 nan 8.230 nan 0.000 0.418 1116 T N -2.322 112.239 114.554 0.012 0.000 2.908 1116 T HA 1.006 5.218 4.350 -0.230 0.000 0.290 1116 T C -0.475 174.205 174.700 -0.033 0.000 1.034 1116 T CA -0.440 61.670 62.100 0.017 0.000 1.010 1116 T CB 2.056 70.898 68.868 -0.043 0.000 1.068 1116 T HN 0.824 nan 8.240 nan 0.000 0.481 1117 E N 0.695 120.875 120.200 -0.033 0.000 2.392 1117 E HA 0.649 4.861 4.350 -0.230 0.000 0.279 1117 E C -1.983 174.430 176.600 -0.312 0.000 0.964 1117 E CA -1.021 55.223 56.400 -0.259 0.000 0.777 1117 E CB 1.694 nan 29.700 nan 0.000 1.249 1117 E HN 1.038 nan 8.360 nan 0.000 0.449 1118 L N 1.853 122.729 121.223 -0.578 0.000 2.376 1118 L HA 0.905 5.107 4.340 -0.230 0.000 0.275 1118 L C -1.809 174.690 176.870 -0.617 0.000 0.987 1118 L CA -0.880 53.777 54.840 -0.305 0.000 0.828 1118 L CB 0.746 42.775 42.059 -0.049 0.000 1.249 1118 L HN 0.630 nan 8.230 nan 0.000 0.409 1119 F N 4.501 124.522 119.950 0.118 0.000 2.563 1119 F HA 0.780 5.170 4.527 -0.229 0.000 0.316 1119 F C -0.010 176.034 175.800 0.407 0.000 1.076 1119 F CA -0.952 57.157 58.000 0.183 0.000 0.921 1119 F CB 2.181 41.257 39.000 0.126 0.000 1.209 1119 F HN 0.386 nan 8.300 nan 0.000 0.462 1120 V N -0.372 119.838 119.914 0.493 0.000 2.769 1120 V HA 0.628 4.610 4.120 -0.230 0.000 0.312 1120 V C -0.822 175.242 176.094 -0.050 0.000 1.061 1120 V CA -1.116 61.328 62.300 0.240 0.000 0.931 1120 V CB 1.724 33.606 31.823 0.097 0.000 1.010 1120 V HN 0.813 nan 8.190 nan 0.000 0.433 1121 K N 2.668 122.693 120.400 -0.624 0.000 2.143 1121 K HA 0.623 4.806 4.320 -0.230 0.000 0.272 1121 K C -1.341 174.977 176.600 -0.470 0.000 1.001 1121 K CA -0.824 54.822 56.287 -1.069 0.000 0.915 1121 K CB 1.393 32.891 32.500 -1.670 0.000 1.047 1121 K HN 0.688 nan 8.250 nan 0.000 0.458 1122 L N 4.658 125.669 121.223 -0.354 0.000 2.270 1122 L HA 0.241 4.443 4.340 -0.230 0.000 0.286 1122 L C -0.374 176.388 176.870 -0.179 0.000 1.059 1122 L CA -0.100 54.627 54.840 -0.188 0.000 0.839 1122 L CB 0.476 42.470 42.059 -0.107 0.000 1.221 1122 L HN 0.505 nan 8.230 nan 0.000 0.431 1123 N N 2.772 121.377 118.700 -0.158 0.000 2.422 1123 N HA 0.287 4.889 4.740 -0.230 0.000 0.264 1123 N C -0.759 174.706 175.510 -0.076 0.000 1.063 1123 N CA -0.229 52.752 53.050 -0.116 0.000 0.959 1123 N CB 2.286 40.710 38.487 -0.104 0.000 1.087 1123 N HN 0.126 nan 8.380 nan 0.000 0.483 1124 V N 2.715 122.596 119.914 -0.055 0.000 2.313 1124 V HA 0.189 4.171 4.120 -0.230 0.000 0.278 1124 V C 0.477 176.562 176.094 -0.015 0.000 1.017 1124 V CA -0.755 61.520 62.300 -0.040 0.000 0.823 1124 V CB 1.049 32.850 31.823 -0.037 0.000 1.010 1124 V HN 0.501 nan 8.190 nan 0.000 0.443 1125 E N 2.653 122.846 120.200 -0.011 0.000 2.366 1125 E HA 0.106 4.318 4.350 -0.230 0.000 0.266 1125 E C 0.058 176.676 176.600 0.030 0.000 1.051 1125 E CA -0.453 55.951 56.400 0.007 0.000 0.884 1125 E CB 1.174 30.875 29.700 0.003 0.000 1.006 1125 E HN 0.576 nan 8.360 nan 0.000 0.417 1126 D N 1.987 122.411 120.400 0.041 0.000 2.144 1126 D HA -0.154 4.348 4.640 -0.230 0.000 0.199 1126 D C 1.353 177.697 176.300 0.073 0.000 0.984 1126 D CA 1.217 55.256 54.000 0.065 0.000 0.834 1126 D CB 0.132 40.965 40.800 0.055 0.000 0.955 1126 D HN 0.480 nan 8.370 nan 0.000 0.465 1127 E N 0.208 120.439 120.200 0.051 0.000 2.085 1127 E HA -0.160 4.052 4.350 -0.230 0.000 0.194 1127 E C 1.367 178.002 176.600 0.058 0.000 0.994 1127 E CA 1.017 57.447 56.400 0.050 0.000 0.801 1127 E CB 0.089 29.809 29.700 0.033 0.000 0.743 1127 E HN 0.343 nan 8.360 nan 0.000 0.453 1128 D N 0.429 120.857 120.400 0.046 0.000 2.149 1128 D HA -0.100 4.402 4.640 -0.230 0.000 0.201 1128 D C 2.123 178.465 176.300 0.070 0.000 0.972 1128 D CA 0.586 54.610 54.000 0.040 0.000 0.835 1128 D CB -0.119 40.683 40.800 0.004 0.000 0.966 1128 D HN 0.182 nan 8.370 nan 0.000 0.476 1129 L N 0.905 122.183 121.223 0.092 0.000 2.083 1129 L HA -0.154 4.048 4.340 -0.230 0.000 0.209 1129 L C 2.374 179.421 176.870 0.295 0.000 1.083 1129 L CA 1.156 56.095 54.840 0.164 0.000 0.752 1129 L CB -0.236 41.955 42.059 0.220 0.000 0.899 1129 L HN -0.020 nan 8.230 nan 0.000 0.433 1130 E N -0.239 120.104 120.200 0.240 0.000 2.072 1130 E HA -0.263 3.949 4.350 -0.230 0.000 0.191 1130 E C 2.075 178.783 176.600 0.181 0.000 0.985 1130 E CA 0.985 57.527 56.400 0.238 0.000 0.801 1130 E CB 0.071 29.858 29.700 0.145 0.000 0.750 1130 E HN 0.145 nan 8.360 nan 0.000 0.452 1131 K N 0.748 121.222 120.400 0.124 0.000 2.057 1131 K HA -0.166 4.016 4.320 -0.230 0.000 0.207 1131 K C 1.717 178.357 176.600 0.068 0.000 1.049 1131 K CA 1.131 57.466 56.287 0.080 0.000 0.931 1131 K CB -0.448 32.088 32.500 0.060 0.000 0.714 1131 K HN 0.113 nan 8.250 nan 0.000 0.440 1132 F N -1.034 118.866 119.950 -0.083 0.000 2.102 1132 F HA -0.127 4.263 4.527 -0.228 0.000 0.298 1132 F C 1.556 177.228 175.800 -0.212 0.000 1.105 1132 F CA 1.602 59.475 58.000 -0.211 0.000 1.239 1132 F CB -0.304 38.469 39.000 -0.379 0.000 0.991 1132 F HN 0.100 nan 8.300 nan 0.000 0.474 1133 W N 1.123 122.389 121.300 -0.057 0.000 2.388 1133 W HA -0.108 4.414 4.660 -0.231 0.000 0.294 1133 W C 2.634 179.046 176.519 -0.178 0.000 1.212 1133 W CA 1.238 58.481 57.345 -0.170 0.000 1.271 1133 W CB -0.322 29.149 29.460 0.019 0.000 1.126 1133 W HN -0.054 nan 8.180 nan 0.000 0.535 1134 K N 0.577 121.036 120.400 0.098 0.000 2.025 1134 K HA -0.215 3.967 4.320 -0.230 0.000 0.207 1134 K C 2.050 178.626 176.600 -0.040 0.000 1.049 1134 K CA 1.487 57.798 56.287 0.039 0.000 0.933 1134 K CB -0.573 31.950 32.500 0.039 0.000 0.714 1134 K HN 0.081 nan 8.250 nan 0.000 0.438 1135 L N 1.545 122.707 121.223 -0.102 0.000 2.042 1135 L HA -0.160 4.042 4.340 -0.230 0.000 0.210 1135 L C 2.020 178.777 176.870 -0.188 0.000 1.076 1135 L CA 2.070 56.830 54.840 -0.133 0.000 0.749 1135 L CB -0.889 41.084 42.059 -0.143 0.000 0.893 1135 L HN 0.195 nan 8.230 nan 0.000 0.432 1136 T N -0.813 113.535 114.554 -0.344 0.000 2.788 1136 T HA -0.223 3.989 4.350 -0.230 0.000 0.268 1136 T C 1.759 176.392 174.700 -0.112 0.000 1.044 1136 T CA 1.649 63.549 62.100 -0.333 0.000 1.139 1136 T CB -0.176 68.317 68.868 -0.624 0.000 0.867 1136 T HN 0.521 nan 8.240 nan 0.000 0.454 1137 E N 0.604 120.778 120.200 -0.043 0.000 2.106 1137 E HA -0.165 4.047 4.350 -0.230 0.000 0.192 1137 E C 1.652 178.242 176.600 -0.016 0.000 0.984 1137 E CA 1.033 57.435 56.400 0.003 0.000 0.806 1137 E CB 0.019 29.736 29.700 0.029 0.000 0.750 1137 E HN 0.312 nan 8.360 nan 0.000 0.458 1138 D N 0.670 121.051 120.400 -0.030 0.000 2.149 1138 D HA -0.142 4.360 4.640 -0.230 0.000 0.198 1138 D C 1.343 177.626 176.300 -0.028 0.000 0.990 1138 D CA 0.941 54.925 54.000 -0.026 0.000 0.839 1138 D CB -0.012 40.770 40.800 -0.030 0.000 0.948 1138 D HN 0.076 nan 8.370 nan 0.000 0.460 1139 K N 0.043 120.419 120.400 -0.041 0.000 2.505 1139 K HA 0.140 4.322 4.320 -0.230 0.000 0.192 1139 K C 1.024 177.611 176.600 -0.022 0.000 1.025 1139 K CA 0.366 56.632 56.287 -0.035 0.000 1.086 1139 K CB 0.157 32.627 32.500 -0.050 0.000 0.840 1139 K HN 0.159 nan 8.250 nan 0.000 0.514 1140 G N 2.230 111.020 108.800 -0.016 0.000 2.249 1140 G HA2 -0.269 3.553 3.960 -0.230 0.000 0.273 1140 G HA3 -0.269 3.553 3.960 -0.230 0.000 0.273 1140 G C 0.045 174.946 174.900 0.003 0.000 1.036 1140 G CA 0.043 45.140 45.100 -0.004 0.000 0.824 1140 G HN 0.342 nan 8.290 nan 0.000 0.504 1141 I N 0.458 121.029 120.570 0.002 0.000 2.331 1141 I HA 0.238 4.270 4.170 -0.230 0.000 0.292 1141 I C 0.375 176.523 176.117 0.051 0.000 0.998 1141 I CA -0.820 60.492 61.300 0.019 0.000 1.267 1141 I CB 1.175 39.176 38.000 0.002 0.000 1.386 1141 I HN 0.075 nan 8.210 nan 0.000 0.476 1142 D N 5.634 126.067 120.400 0.055 0.000 2.382 1142 D HA 0.045 4.547 4.640 -0.230 0.000 0.245 1142 D C 1.009 177.377 176.300 0.113 0.000 1.120 1142 D CA 0.119 54.158 54.000 0.065 0.000 0.890 1142 D CB 1.138 41.964 40.800 0.044 0.000 1.201 1142 D HN 0.375 nan 8.370 nan 0.000 0.433 1143 K N 2.153 122.625 120.400 0.120 0.000 2.160 1143 K HA -0.193 3.989 4.320 -0.230 0.000 0.206 1143 K C 1.704 178.398 176.600 0.157 0.000 1.047 1143 K CA 1.146 57.542 56.287 0.182 0.000 0.930 1143 K CB 0.018 32.543 32.500 0.042 0.000 0.720 1143 K HN 0.466 nan 8.250 nan 0.000 0.450 1144 K N 0.538 120.992 120.400 0.090 0.000 2.504 1144 K HA -0.051 4.131 4.320 -0.230 0.000 0.195 1144 K C 0.398 177.044 176.600 0.078 0.000 1.036 1144 K CA 0.931 57.261 56.287 0.072 0.000 0.984 1144 K CB 0.145 32.668 32.500 0.039 0.000 0.788 1144 K HN 0.000 nan 8.250 nan 0.000 0.488 1145 N N 1.473 120.230 118.700 0.094 0.000 2.376 1145 N HA 0.094 4.696 4.740 -0.230 0.000 0.249 1145 N C -1.198 174.385 175.510 0.121 0.000 1.140 1145 N CA -0.000 53.101 53.050 0.086 0.000 0.870 1145 N CB 1.141 39.668 38.487 0.066 0.000 1.124 1145 N HN -0.049 nan 8.380 nan 0.000 0.505 1146 V N 0.965 120.976 119.914 0.162 0.000 2.487 1146 V HA 0.385 4.367 4.120 -0.230 0.000 0.298 1146 V C 0.103 176.291 176.094 0.156 0.000 1.028 1146 V CA -0.809 61.617 62.300 0.209 0.000 0.860 1146 V CB 2.502 34.530 31.823 0.342 0.000 0.991 1146 V HN -0.199 nan 8.190 nan 0.000 0.427 1147 V N 4.041 124.035 119.914 0.133 0.000 2.483 1147 V HA 0.425 4.407 4.120 -0.230 0.000 0.295 1147 V C 0.142 176.247 176.094 0.018 0.000 1.035 1147 V CA -0.733 61.563 62.300 -0.006 0.000 0.896 1147 V CB 1.912 33.620 31.823 -0.191 0.000 0.986 1147 V HN 0.867 nan 8.190 nan 0.000 0.447 1148 N N 2.961 121.622 118.700 -0.066 0.000 2.414 1148 N HA 0.283 4.885 4.740 -0.230 0.000 0.256 1148 N C -0.053 175.395 175.510 -0.102 0.000 1.029 1148 N CA -0.166 52.883 53.050 -0.002 0.000 0.948 1148 N CB 0.921 39.411 38.487 0.006 0.000 1.102 1148 N HN 0.502 nan 8.380 nan 0.000 0.496 1149 F N 2.343 122.255 119.950 -0.063 0.000 2.776 1149 F HA 0.166 4.554 4.527 -0.231 0.000 0.300 1149 F C 1.600 177.365 175.800 -0.058 0.000 1.116 1149 F CA -0.186 57.779 58.000 -0.058 0.000 1.375 1149 F CB 0.337 39.293 39.000 -0.074 0.000 1.109 1149 F HN 0.409 nan 8.300 nan 0.000 0.585 1150 L N 0.120 121.399 121.223 0.093 0.000 2.127 1150 L HA -0.006 4.196 4.340 -0.230 0.000 0.203 1150 L C 1.105 177.976 176.870 0.002 0.000 1.080 1150 L CA 1.284 56.143 54.840 0.031 0.000 0.768 1150 L CB -0.452 41.613 42.059 0.010 0.000 0.924 1150 L HN 0.160 nan 8.230 nan 0.000 0.444 1151 E N -0.866 119.328 120.200 -0.010 0.000 2.751 1151 E HA 0.337 4.549 4.350 -0.230 0.000 0.219 1151 E C -0.619 175.960 176.600 -0.035 0.000 1.060 1151 E CA -0.275 56.109 56.400 -0.028 0.000 0.893 1151 E CB 0.101 29.777 29.700 -0.041 0.000 1.300 1151 E HN 0.118 nan 8.360 nan 0.000 0.433 1152 N N 1.512 120.203 118.700 -0.014 0.000 2.397 1152 N HA 0.024 4.626 4.740 -0.230 0.000 0.291 1152 N C 0.486 176.025 175.510 0.049 0.000 1.065 1152 N CA -0.620 52.410 53.050 -0.033 0.000 0.884 1152 N CB 1.610 40.025 38.487 -0.120 0.000 1.551 1152 N HN 0.441 nan 8.380 nan 0.000 0.487 1153 E N 1.762 121.957 120.200 -0.008 0.000 2.051 1153 E HA -0.240 3.972 4.350 -0.230 0.000 0.192 1153 E C 0.007 176.492 176.600 -0.192 0.000 0.991 1153 E CA 0.908 57.285 56.400 -0.038 0.000 0.799 1153 E CB -0.215 29.448 29.700 -0.061 0.000 0.748 1153 E HN 0.533 nan 8.360 nan 0.000 0.449 1154 N N 1.291 119.892 118.700 -0.165 0.000 2.549 1154 N HA 0.001 4.604 4.740 -0.230 0.000 0.267 1154 N C -1.107 174.291 175.510 -0.187 0.000 1.182 1154 N CA -0.257 52.663 53.050 -0.217 0.000 1.019 1154 N CB 0.043 38.441 38.487 -0.148 0.000 1.380 1154 N HN 0.301 nan 8.380 nan 0.000 0.505 1155 H N 0.913 119.862 119.070 -0.201 0.000 2.928 1155 H HA 0.611 5.027 4.556 -0.232 0.000 0.371 1155 H C -2.851 172.239 175.328 -0.398 0.000 1.186 1155 H CA -2.070 53.844 56.048 -0.223 0.000 1.134 1155 H CB -0.304 29.354 29.762 -0.173 0.000 1.824 1155 H HN 0.173 nan 8.280 nan 0.000 0.554 1156 P HA 0.123 nan 4.420 nan 0.000 0.270 1156 P C -0.712 176.364 177.300 -0.373 0.000 1.223 1156 P CA -0.059 62.877 63.100 -0.272 0.000 0.785 1156 P CB 0.404 32.033 31.700 -0.117 0.000 0.923 1157 H N 1.681 120.651 119.070 -0.167 0.000 2.488 1157 H HA 0.148 4.566 4.556 -0.231 0.000 0.322 1157 H C -1.320 173.897 175.328 -0.184 0.000 1.078 1157 H CA -1.623 54.233 56.048 -0.320 0.000 1.260 1157 H CB 0.888 30.526 29.762 -0.207 0.000 1.425 1157 H HN 0.409 nan 8.280 nan 0.000 0.471 1158 P HA -0.066 nan 4.420 nan 0.000 0.229 1158 P C -0.289 177.085 177.300 0.124 0.000 1.160 1158 P CA 0.793 63.834 63.100 -0.099 0.000 0.777 1158 P CB 1.284 32.700 31.700 -0.473 0.000 0.814 1159 E N 0.000 120.377 120.200 0.295 0.000 2.725 1159 E HA 0.000 4.212 4.350 -0.230 0.000 0.291 1159 E CA 0.000 56.595 56.400 0.325 0.000 0.976 1159 E CB 0.000 29.892 29.700 0.319 0.000 0.812 1159 E HN 0.000 nan 8.360 nan 0.000 0.440