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 1iv3_1_D DATA FIRST_RESID 1002 DATA SEQUENCE RIGYGEDSHR LEEGRPLYLC GLLIPSPVGA LAHSDGDAAM HALTDALLSA DATA SEQUENCE YGLGDIGLLF PDTDPRWRGE RSEVFLREAM RLVEARGAKL LQASLVLTLD DATA SEQUENCE RPKLGPHRKA LVDSLSRLMR LPQDRIGLTF KTSEGLAPSH VQARAVVLLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1002 R HA 0.000 nan 4.340 nan 0.000 0.208 1002 R C 0.000 176.272 176.300 -0.046 0.000 0.893 1002 R CA 0.000 56.044 56.100 -0.092 0.000 0.921 1002 R CB 0.000 30.172 30.300 -0.214 0.000 0.687 1003 I N 0.210 120.752 120.570 -0.047 0.000 2.689 1003 I HA 0.775 4.945 4.170 -0.000 0.000 0.299 1003 I C -0.720 175.405 176.117 0.013 0.000 1.059 1003 I CA -0.436 60.863 61.300 -0.002 0.000 1.055 1003 I CB 2.334 40.337 38.000 0.006 0.000 1.243 1003 I HN 0.744 nan 8.210 nan 0.000 0.425 1004 G N 4.632 113.467 108.800 0.058 0.000 2.571 1004 G HA2 0.541 4.501 3.960 -0.000 0.000 0.304 1004 G HA3 0.541 4.501 3.960 -0.000 0.000 0.304 1004 G C -2.455 172.539 174.900 0.156 0.000 1.314 1004 G CA -0.368 44.783 45.100 0.084 0.000 0.975 1004 G HN 0.532 nan 8.290 nan 0.000 0.485 1005 Y N 0.501 120.809 120.300 0.013 0.000 2.442 1005 Y HA 0.706 5.256 4.550 -0.000 0.000 0.344 1005 Y C 0.033 175.947 175.900 0.023 0.000 0.976 1005 Y CA -0.550 57.559 58.100 0.016 0.000 1.040 1005 Y CB 2.316 40.780 38.460 0.007 0.000 1.228 1005 Y HN 0.883 nan 8.280 nan 0.000 0.451 1006 G N 4.034 112.451 108.800 -0.638 0.000 2.690 1006 G HA2 0.619 4.579 3.960 -0.000 0.000 0.293 1006 G HA3 0.619 4.579 3.960 -0.000 0.000 0.293 1006 G C -1.917 172.665 174.900 -0.528 0.000 1.399 1006 G CA -0.968 43.875 45.100 -0.428 0.000 0.890 1006 G HN 0.585 nan 8.290 nan 0.000 0.485 1007 E N -0.289 119.746 120.200 -0.276 0.000 2.343 1007 E HA 0.551 4.901 4.350 -0.000 0.000 0.270 1007 E C -1.761 174.802 176.600 -0.061 0.000 0.895 1007 E CA -0.784 55.512 56.400 -0.173 0.000 0.767 1007 E CB 3.088 32.721 29.700 -0.110 0.000 1.248 1007 E HN 0.381 nan 8.360 nan 0.000 0.440 1008 D N 0.272 120.654 120.400 -0.030 0.000 2.655 1008 D HA 0.407 5.047 4.640 -0.000 0.000 0.229 1008 D C -1.733 174.541 176.300 -0.043 0.000 1.229 1008 D CA -0.298 53.692 54.000 -0.016 0.000 0.807 1008 D CB 1.982 42.847 40.800 0.109 0.000 1.514 1008 D HN 0.384 nan 8.370 nan 0.000 0.444 1009 S N 1.589 117.192 115.700 -0.162 0.000 2.564 1009 S HA 0.735 5.205 4.470 -0.000 0.000 0.274 1009 S C -1.473 172.933 174.600 -0.323 0.000 1.124 1009 S CA -0.717 57.430 58.200 -0.089 0.000 0.869 1009 S CB 1.870 65.063 63.200 -0.013 0.000 1.105 1009 S HN 0.475 nan 8.310 nan 0.000 0.472 1010 H N 0.428 119.587 119.070 0.147 0.000 2.996 1010 H HA 0.434 4.990 4.556 -0.000 0.000 0.368 1010 H C -0.567 174.723 175.328 -0.064 0.000 1.185 1010 H CA -0.704 55.394 56.048 0.082 0.000 1.160 1010 H CB 1.887 31.674 29.762 0.041 0.000 1.820 1010 H HN 0.757 nan 8.280 nan 0.000 0.547 1011 R N 1.829 122.255 120.500 -0.123 0.000 2.570 1011 R HA 0.196 4.536 4.340 -0.000 0.000 0.277 1011 R C -0.562 175.609 176.300 -0.214 0.000 1.039 1011 R CA -0.218 55.573 56.100 -0.516 0.000 1.065 1011 R CB 0.314 30.411 30.300 -0.338 0.000 0.964 1011 R HN 0.393 nan 8.270 nan 0.000 0.428 1012 L N 3.554 124.645 121.223 -0.220 0.000 2.289 1012 L HA 0.379 4.719 4.340 -0.000 0.000 0.285 1012 L C -0.280 176.539 176.870 -0.086 0.000 1.049 1012 L CA -0.399 54.379 54.840 -0.103 0.000 0.804 1012 L CB 1.714 43.731 42.059 -0.070 0.000 1.195 1012 L HN 0.624 nan 8.230 nan 0.000 0.428 1013 E N 1.618 121.783 120.200 -0.060 0.000 2.266 1013 E HA 0.299 4.649 4.350 -0.000 0.000 0.268 1013 E C -0.999 175.578 176.600 -0.040 0.000 0.879 1013 E CA -0.718 55.656 56.400 -0.044 0.000 0.762 1013 E CB 1.559 31.240 29.700 -0.032 0.000 1.199 1013 E HN 0.270 nan 8.360 nan 0.000 0.422 1014 E N 0.815 120.996 120.200 -0.032 0.000 2.442 1014 E HA 0.219 4.568 4.350 -0.000 0.000 0.262 1014 E C 1.009 177.591 176.600 -0.031 0.000 1.004 1014 E CA 1.094 57.476 56.400 -0.031 0.000 0.928 1014 E CB 0.665 30.351 29.700 -0.023 0.000 0.937 1014 E HN 0.803 nan 8.360 nan 0.000 0.446 1015 G N 3.003 111.781 108.800 -0.036 0.000 2.205 1015 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.261 1015 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.261 1015 G C 0.372 175.250 174.900 -0.038 0.000 0.980 1015 G CA 0.401 45.481 45.100 -0.033 0.000 0.632 1015 G HN 0.425 nan 8.290 nan 0.000 0.533 1016 R N 1.384 121.856 120.500 -0.045 0.000 2.486 1016 R HA 0.471 4.810 4.340 -0.000 0.000 0.286 1016 R C -2.310 173.933 176.300 -0.095 0.000 0.999 1016 R CA -1.661 54.410 56.100 -0.047 0.000 0.993 1016 R CB 1.252 31.533 30.300 -0.031 0.000 1.084 1016 R HN 0.149 nan 8.270 nan 0.000 0.487 1017 P HA 0.009 nan 4.420 nan 0.000 0.271 1017 P C -0.971 176.096 177.300 -0.389 0.000 1.216 1017 P CA -0.322 62.607 63.100 -0.285 0.000 0.776 1017 P CB 0.744 32.270 31.700 -0.290 0.000 0.881 1018 L N 5.071 126.009 121.223 -0.476 0.000 2.272 1018 L HA 0.413 4.753 4.340 -0.000 0.000 0.289 1018 L C -1.237 175.283 176.870 -0.583 0.000 1.032 1018 L CA -0.625 53.981 54.840 -0.391 0.000 0.810 1018 L CB 0.094 41.998 42.059 -0.258 0.000 1.205 1018 L HN 0.193 nan 8.230 nan 0.000 0.422 1019 Y N 5.861 126.090 120.300 -0.120 0.000 2.328 1019 Y HA 0.693 5.243 4.550 -0.000 0.000 0.336 1019 Y C -0.556 175.269 175.900 -0.126 0.000 0.960 1019 Y CA -0.618 57.407 58.100 -0.125 0.000 1.134 1019 Y CB 1.580 39.962 38.460 -0.129 0.000 1.166 1019 Y HN 0.428 nan 8.280 nan 0.000 0.464 1020 L N 2.354 123.595 121.223 0.031 0.000 2.464 1020 L HA 0.343 4.683 4.340 -0.000 0.000 0.266 1020 L C -0.244 176.634 176.870 0.014 0.000 0.965 1020 L CA -0.956 53.882 54.840 -0.002 0.000 0.833 1020 L CB 2.167 44.203 42.059 -0.038 0.000 1.296 1020 L HN 0.895 nan 8.230 nan 0.000 0.405 1021 C N 2.465 121.773 119.300 0.014 0.000 4.331 1021 C HA -0.154 4.306 4.460 -0.000 0.000 0.293 1021 C C 1.498 176.493 174.990 0.008 0.000 1.436 1021 C CA 0.765 59.795 59.018 0.020 0.000 1.993 1021 C CB -2.441 25.329 27.740 0.051 0.000 1.266 1021 C HN 1.381 nan 8.230 nan 0.000 0.795 1022 G N -1.336 107.461 108.800 -0.005 0.000 2.179 1022 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 1022 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 1022 G C -0.116 174.801 174.900 0.028 0.000 0.977 1022 G CA 0.410 45.496 45.100 -0.023 0.000 0.641 1022 G HN 0.768 nan 8.290 nan 0.000 0.533 1023 L N 0.860 122.121 121.223 0.064 0.000 2.331 1023 L HA 0.599 4.938 4.340 -0.000 0.000 0.275 1023 L C 0.733 177.672 176.870 0.116 0.000 1.022 1023 L CA -1.253 53.630 54.840 0.072 0.000 0.812 1023 L CB 1.577 43.643 42.059 0.011 0.000 1.257 1023 L HN 0.050 nan 8.230 nan 0.000 0.435 1024 L N 4.240 125.517 121.223 0.089 0.000 2.410 1024 L HA 0.270 4.609 4.340 -0.000 0.000 0.273 1024 L C -0.519 176.211 176.870 -0.233 0.000 1.144 1024 L CA 0.200 54.949 54.840 -0.151 0.000 0.863 1024 L CB 0.739 42.754 42.059 -0.074 0.000 1.140 1024 L HN 0.400 nan 8.230 nan 0.000 0.463 1025 I N 7.384 127.747 120.570 -0.344 0.000 2.362 1025 I HA 0.349 4.518 4.170 -0.000 0.000 0.289 1025 I C -2.046 173.879 176.117 -0.320 0.000 0.994 1025 I CA -2.612 58.444 61.300 -0.406 0.000 1.158 1025 I CB 1.328 39.055 38.000 -0.455 0.000 1.315 1025 I HN 0.390 nan 8.210 nan 0.000 0.451 1026 P HA 0.127 nan 4.420 nan 0.000 0.264 1026 P C -0.315 176.914 177.300 -0.119 0.000 1.193 1026 P CA 0.384 63.406 63.100 -0.129 0.000 0.763 1026 P CB 0.694 32.373 31.700 -0.036 0.000 0.810 1027 S N 2.864 118.499 115.700 -0.109 0.000 2.580 1027 S HA 0.388 4.858 4.470 -0.000 0.000 0.281 1027 S C -2.236 172.316 174.600 -0.081 0.000 1.129 1027 S CA -0.908 57.233 58.200 -0.098 0.000 0.862 1027 S CB 0.781 63.899 63.200 -0.136 0.000 1.090 1027 S HN 0.228 nan 8.310 nan 0.000 0.451 1028 P HA 0.125 nan 4.420 nan 0.000 0.229 1028 P C 0.384 177.652 177.300 -0.054 0.000 1.160 1028 P CA 0.733 63.803 63.100 -0.049 0.000 0.777 1028 P CB -0.200 31.478 31.700 -0.037 0.000 0.814 1029 V N -4.363 115.511 119.914 -0.066 0.000 3.078 1029 V HA 0.980 5.100 4.120 -0.000 0.000 0.311 1029 V C -0.518 175.523 176.094 -0.087 0.000 1.138 1029 V CA -0.559 61.702 62.300 -0.065 0.000 1.007 1029 V CB 1.764 33.555 31.823 -0.053 0.000 1.045 1029 V HN 0.163 nan 8.190 nan 0.000 0.432 1030 G N 0.304 109.057 108.800 -0.079 0.000 2.660 1030 G HA2 0.832 4.792 3.960 -0.000 0.000 0.290 1030 G HA3 0.832 4.792 3.960 -0.000 0.000 0.290 1030 G C -0.657 174.207 174.900 -0.061 0.000 1.432 1030 G CA -0.394 44.651 45.100 -0.093 0.000 0.807 1030 G HN 1.652 nan 8.290 nan 0.000 0.485 1031 A N -0.447 122.342 122.820 -0.053 0.000 2.407 1031 A HA 0.541 4.861 4.320 -0.000 0.000 0.248 1031 A C -0.106 177.465 177.584 -0.021 0.000 1.082 1031 A CA -0.201 51.813 52.037 -0.038 0.000 0.785 1031 A CB 0.805 19.750 19.000 -0.091 0.000 1.020 1031 A HN 1.462 nan 8.150 nan 0.000 0.489 1032 L N 2.479 123.697 121.223 -0.009 0.000 2.288 1032 L HA 0.659 4.998 4.340 -0.000 0.000 0.283 1032 L C 0.113 177.005 176.870 0.038 0.000 1.072 1032 L CA 0.600 55.446 54.840 0.010 0.000 0.862 1032 L CB -0.202 41.851 42.059 -0.010 0.000 1.245 1032 L HN 0.981 nan 8.230 nan 0.000 0.432 1033 A N 2.635 125.490 122.820 0.058 0.000 2.612 1033 A HA 0.456 4.776 4.320 -0.000 0.000 0.293 1033 A C -0.083 177.630 177.584 0.216 0.000 1.075 1033 A CA -0.572 51.516 52.037 0.085 0.000 0.680 1033 A CB 0.611 19.617 19.000 0.009 0.000 1.279 1033 A HN 0.573 nan 8.150 nan 0.000 0.411 1034 H N 0.526 119.643 119.070 0.078 0.000 2.521 1034 H HA 0.049 4.604 4.556 -0.000 0.000 0.286 1034 H C 1.649 177.032 175.328 0.090 0.000 1.034 1034 H CA 1.322 57.417 56.048 0.078 0.000 1.278 1034 H CB 0.057 29.868 29.762 0.082 0.000 1.386 1034 H HN 0.730 nan 8.280 nan 0.000 0.567 1035 S N 0.033 115.865 115.700 0.221 0.000 2.677 1035 S HA 0.114 4.583 4.470 -0.000 0.000 0.290 1035 S C 0.965 175.611 174.600 0.077 0.000 1.124 1035 S CA -0.227 58.085 58.200 0.187 0.000 1.017 1035 S CB 1.468 64.849 63.200 0.302 0.000 1.215 1035 S HN 0.219 nan 8.310 nan 0.000 0.524 1036 D N -1.197 119.215 120.400 0.020 0.000 2.349 1036 D HA 0.190 4.830 4.640 -0.000 0.000 0.224 1036 D C 1.341 177.596 176.300 -0.074 0.000 1.029 1036 D CA 0.585 54.557 54.000 -0.048 0.000 0.879 1036 D CB -1.007 39.631 40.800 -0.270 0.000 0.906 1036 D HN 1.209 nan 8.370 nan 0.000 0.528 1037 G N 0.773 109.427 108.800 -0.244 0.000 2.203 1037 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.263 1037 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.263 1037 G C -0.106 174.512 174.900 -0.470 0.000 1.012 1037 G CA 0.222 44.931 45.100 -0.652 0.000 0.749 1037 G HN 0.527 nan 8.290 nan 0.000 0.512 1038 D N 0.642 120.772 120.400 -0.449 0.000 2.416 1038 D HA 0.512 5.151 4.640 -0.000 0.000 0.240 1038 D C 1.646 177.707 176.300 -0.399 0.000 1.250 1038 D CA 0.545 54.354 54.000 -0.320 0.000 0.967 1038 D CB 0.306 40.957 40.800 -0.249 0.000 1.059 1038 D HN 0.386 nan 8.370 nan 0.000 0.512 1039 A N 3.823 126.580 122.820 -0.104 0.000 1.940 1039 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 1039 A C 2.146 179.738 177.584 0.012 0.000 1.176 1039 A CA 1.747 53.813 52.037 0.048 0.000 0.631 1039 A CB -0.277 18.806 19.000 0.137 0.000 0.814 1039 A HN 0.592 nan 8.150 nan 0.000 0.446 1040 A N -0.860 121.957 122.820 -0.006 0.000 1.873 1040 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 1040 A C 2.181 179.775 177.584 0.017 0.000 1.186 1040 A CA 1.887 53.936 52.037 0.019 0.000 0.616 1040 A CB -0.487 18.534 19.000 0.034 0.000 0.823 1040 A HN 0.406 nan 8.150 nan 0.000 0.442 1041 M N -0.486 119.102 119.600 -0.021 0.000 2.108 1041 M HA -0.167 4.312 4.480 -0.000 0.000 0.261 1041 M C 1.953 178.339 176.300 0.142 0.000 1.066 1041 M CA 1.740 57.052 55.300 0.019 0.000 1.107 1041 M CB -1.641 30.942 32.600 -0.028 0.000 1.356 1041 M HN 0.643 nan 8.290 nan 0.000 0.406 1042 H N -0.764 118.347 119.070 0.067 0.000 2.357 1042 H HA -0.002 4.553 4.556 -0.000 0.000 0.301 1042 H C 2.089 177.442 175.328 0.040 0.000 1.082 1042 H CA 0.876 56.975 56.048 0.086 0.000 1.342 1042 H CB 0.120 29.973 29.762 0.151 0.000 1.389 1042 H HN 0.437 nan 8.280 nan 0.000 0.511 1043 A N 1.225 124.132 122.820 0.144 0.000 1.877 1043 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 1043 A C 2.365 179.953 177.584 0.007 0.000 1.186 1043 A CA 1.223 53.276 52.037 0.028 0.000 0.620 1043 A CB -0.806 18.183 19.000 -0.018 0.000 0.822 1043 A HN 0.256 nan 8.150 nan 0.000 0.443 1044 L N -0.755 120.487 121.223 0.033 0.000 2.046 1044 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 1044 L C 2.804 179.702 176.870 0.047 0.000 1.077 1044 L CA 1.768 56.626 54.840 0.030 0.000 0.747 1044 L CB -0.833 41.245 42.059 0.033 0.000 0.896 1044 L HN 0.351 nan 8.230 nan 0.000 0.432 1045 T N -1.203 113.393 114.554 0.071 0.000 2.708 1045 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 1045 T C 1.513 176.260 174.700 0.078 0.000 1.037 1045 T CA 1.463 63.612 62.100 0.082 0.000 1.146 1045 T CB -0.236 68.692 68.868 0.100 0.000 0.865 1045 T HN 0.267 nan 8.240 nan 0.000 0.435 1046 D N 1.112 121.547 120.400 0.060 0.000 2.123 1046 D HA -0.015 4.624 4.640 -0.000 0.000 0.196 1046 D C 2.310 178.626 176.300 0.027 0.000 0.992 1046 D CA 1.186 55.206 54.000 0.033 0.000 0.833 1046 D CB -0.418 40.384 40.800 0.003 0.000 0.954 1046 D HN 0.380 nan 8.370 nan 0.000 0.455 1047 A N 0.384 123.211 122.820 0.012 0.000 1.902 1047 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 1047 A C 2.413 180.036 177.584 0.065 0.000 1.181 1047 A CA 0.915 52.965 52.037 0.022 0.000 0.623 1047 A CB -0.742 18.259 19.000 0.000 0.000 0.818 1047 A HN 0.233 nan 8.150 nan 0.000 0.443 1048 L N -0.689 120.579 121.223 0.075 0.000 2.046 1048 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 1048 L C 2.582 179.537 176.870 0.142 0.000 1.077 1048 L CA 1.135 56.042 54.840 0.111 0.000 0.747 1048 L CB -0.524 41.591 42.059 0.094 0.000 0.896 1048 L HN 0.383 nan 8.230 nan 0.000 0.432 1049 L N -1.360 119.926 121.223 0.106 0.000 2.046 1049 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 1049 L C 2.807 179.740 176.870 0.106 0.000 1.077 1049 L CA 1.198 56.097 54.840 0.099 0.000 0.747 1049 L CB -0.638 41.455 42.059 0.055 0.000 0.896 1049 L HN 0.195 nan 8.230 nan 0.000 0.432 1050 S N -0.202 115.544 115.700 0.077 0.000 2.383 1050 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 1050 S C 2.066 176.697 174.600 0.051 0.000 1.030 1050 S CA 1.246 59.482 58.200 0.060 0.000 1.002 1050 S CB -0.153 63.083 63.200 0.060 0.000 0.829 1050 S HN 0.459 nan 8.310 nan 0.000 0.467 1051 A N -1.072 121.788 122.820 0.066 0.000 2.125 1051 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 1051 A C 1.318 178.758 177.584 -0.238 0.000 1.156 1051 A CA 1.112 53.127 52.037 -0.036 0.000 0.671 1051 A CB -0.471 18.543 19.000 0.024 0.000 0.794 1051 A HN 0.720 nan 8.150 nan 0.000 0.459 1052 Y N -1.631 118.679 120.300 0.016 0.000 2.588 1052 Y HA 0.378 4.928 4.550 -0.000 0.000 0.247 1052 Y C 1.544 177.447 175.900 0.005 0.000 1.157 1052 Y CA -0.029 58.077 58.100 0.011 0.000 1.215 1052 Y CB 0.483 38.950 38.460 0.011 0.000 1.245 1052 Y HN 0.369 nan 8.280 nan 0.000 0.534 1053 G N 1.150 110.002 108.800 0.085 0.000 2.249 1053 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.273 1053 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.273 1053 G C 0.716 175.648 174.900 0.054 0.000 1.036 1053 G CA 0.715 45.846 45.100 0.051 0.000 0.824 1053 G HN 0.476 nan 8.290 nan 0.000 0.504 1054 L N -0.529 120.735 121.223 0.068 0.000 2.599 1054 L HA 0.423 4.763 4.340 -0.000 0.000 0.230 1054 L C 1.880 178.739 176.870 -0.018 0.000 1.141 1054 L CA 0.820 55.677 54.840 0.028 0.000 0.877 1054 L CB -0.374 41.703 42.059 0.030 0.000 1.009 1054 L HN 1.035 nan 8.230 nan 0.000 0.447 1055 G N 0.630 109.423 108.800 -0.012 0.000 2.358 1055 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.198 1055 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.198 1055 G C -1.659 173.218 174.900 -0.039 0.000 1.220 1055 G CA -0.151 44.926 45.100 -0.039 0.000 1.187 1055 G HN 0.339 nan 8.290 nan 0.000 0.544 1056 D N -1.716 118.641 120.400 -0.071 0.000 2.677 1056 D HA 0.553 5.192 4.640 -0.000 0.000 0.298 1056 D C 1.504 177.746 176.300 -0.096 0.000 1.250 1056 D CA -0.089 53.878 54.000 -0.055 0.000 0.888 1056 D CB 0.260 41.038 40.800 -0.037 0.000 1.397 1056 D HN 1.306 nan 8.370 nan 0.000 0.461 1057 I N -2.575 117.967 120.570 -0.047 0.000 2.493 1057 I HA 0.164 4.334 4.170 -0.000 0.000 0.254 1057 I C 1.747 177.786 176.117 -0.131 0.000 1.160 1057 I CA 1.255 62.539 61.300 -0.027 0.000 1.445 1057 I CB -0.530 37.441 38.000 -0.047 0.000 1.086 1057 I HN 0.423 nan 8.210 nan 0.000 0.433 1058 G N 1.801 110.535 108.800 -0.110 0.000 2.408 1058 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.217 1058 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.217 1058 G C 1.581 176.411 174.900 -0.116 0.000 1.150 1058 G CA 0.880 45.923 45.100 -0.095 0.000 0.776 1058 G HN 0.406 nan 8.290 nan 0.000 0.542 1059 L N 0.012 121.151 121.223 -0.140 0.000 2.044 1059 L HA 0.258 4.598 4.340 -0.000 0.000 0.205 1059 L C 2.447 179.166 176.870 -0.251 0.000 1.075 1059 L CA 1.376 56.125 54.840 -0.151 0.000 0.747 1059 L CB -0.165 41.817 42.059 -0.127 0.000 0.903 1059 L HN 0.156 nan 8.230 nan 0.000 0.435 1060 L N -2.023 118.928 121.223 -0.453 0.000 2.477 1060 L HA 0.085 4.425 4.340 -0.000 0.000 0.220 1060 L C 0.154 176.307 176.870 -1.196 0.000 1.106 1060 L CA 0.088 54.440 54.840 -0.814 0.000 0.851 1060 L CB 0.056 41.435 42.059 -1.132 0.000 0.994 1060 L HN 0.129 nan 8.230 nan 0.000 0.462 1061 F N 0.832 120.477 119.950 -0.508 0.000 2.597 1061 F HA 0.348 4.875 4.527 -0.000 0.000 0.336 1061 F C -2.155 173.439 175.800 -0.343 0.000 1.432 1061 F CA -2.656 54.871 58.000 -0.789 0.000 1.120 1061 F CB -0.134 37.975 39.000 -1.485 0.000 1.253 1061 F HN -0.119 nan 8.300 nan 0.000 0.546 1062 P HA 0.146 nan 4.420 nan 0.000 0.277 1062 P C 0.241 177.627 177.300 0.143 0.000 1.240 1062 P CA -0.188 62.945 63.100 0.055 0.000 0.798 1062 P CB 1.415 33.137 31.700 0.037 0.000 0.979 1063 D N -0.980 119.489 120.400 0.116 0.000 2.371 1063 D HA -0.130 4.510 4.640 -0.000 0.000 0.221 1063 D C 1.200 177.562 176.300 0.102 0.000 0.986 1063 D CA 0.773 54.854 54.000 0.135 0.000 0.899 1063 D CB -0.610 40.259 40.800 0.115 0.000 0.902 1063 D HN 0.318 nan 8.370 nan 0.000 0.530 1064 T N -3.017 111.589 114.554 0.085 0.000 2.929 1064 T HA -0.193 4.157 4.350 -0.000 0.000 0.271 1064 T C 0.789 175.520 174.700 0.051 0.000 1.085 1064 T CA 0.802 62.936 62.100 0.057 0.000 1.125 1064 T CB -0.299 68.596 68.868 0.045 0.000 0.874 1064 T HN 0.121 nan 8.240 nan 0.000 0.494 1065 D N 2.498 122.953 120.400 0.092 0.000 2.317 1065 D HA 0.224 4.864 4.640 -0.000 0.000 0.234 1065 D C -1.641 174.634 176.300 -0.042 0.000 1.112 1065 D CA -2.734 51.282 54.000 0.027 0.000 0.840 1065 D CB 1.965 42.820 40.800 0.093 0.000 1.078 1065 D HN -0.017 nan 8.370 nan 0.000 0.486 1066 P HA -0.144 nan 4.420 nan 0.000 0.220 1066 P C 0.702 177.896 177.300 -0.178 0.000 1.144 1066 P CA 0.939 63.983 63.100 -0.092 0.000 0.800 1066 P CB 0.195 31.840 31.700 -0.092 0.000 0.772 1067 R N -1.981 118.265 120.500 -0.422 0.000 2.240 1067 R HA 0.047 4.386 4.340 -0.000 0.000 0.203 1067 R C 1.734 177.785 176.300 -0.416 0.000 1.011 1067 R CA 0.867 56.599 56.100 -0.613 0.000 1.007 1067 R CB -0.724 28.912 30.300 -1.107 0.000 0.911 1067 R HN 0.339 nan 8.270 nan 0.000 0.468 1068 W N 0.939 122.344 121.300 0.174 0.000 2.915 1068 W HA 0.270 4.930 4.660 -0.000 0.000 0.276 1068 W C 0.576 177.250 176.519 0.259 0.000 1.215 1068 W CA -1.161 56.368 57.345 0.307 0.000 1.514 1068 W CB 0.410 30.034 29.460 0.273 0.000 1.017 1068 W HN -0.155 nan 8.180 nan 0.000 0.598 1069 R N 1.537 122.212 120.500 0.292 0.000 2.486 1069 R HA 0.188 4.528 4.340 -0.000 0.000 0.303 1069 R C 1.253 177.649 176.300 0.160 0.000 0.958 1069 R CA 1.563 57.780 56.100 0.196 0.000 1.077 1069 R CB -0.129 30.227 30.300 0.093 0.000 0.921 1069 R HN 0.301 nan 8.270 nan 0.000 0.406 1070 G N 2.588 111.486 108.800 0.164 0.000 2.184 1070 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.264 1070 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.264 1070 G C -0.007 174.930 174.900 0.063 0.000 0.975 1070 G CA 0.271 45.425 45.100 0.091 0.000 0.642 1070 G HN 0.604 nan 8.290 nan 0.000 0.536 1071 E N 0.471 120.743 120.200 0.120 0.000 2.374 1071 E HA 0.331 4.681 4.350 -0.000 0.000 0.260 1071 E C 1.110 177.560 176.600 -0.251 0.000 1.101 1071 E CA -0.589 55.789 56.400 -0.035 0.000 0.907 1071 E CB 0.416 30.142 29.700 0.044 0.000 1.014 1071 E HN 0.430 nan 8.360 nan 0.000 0.427 1072 R N 0.623 120.931 120.500 -0.320 0.000 2.640 1072 R HA 0.027 4.367 4.340 -0.000 0.000 0.270 1072 R C 1.320 177.210 176.300 -0.683 0.000 1.024 1072 R CA 0.010 55.859 56.100 -0.417 0.000 1.085 1072 R CB 0.271 30.370 30.300 -0.334 0.000 0.963 1072 R HN 0.441 nan 8.270 nan 0.000 0.426 1073 S N 1.570 116.941 115.700 -0.548 0.000 2.440 1073 S HA -0.180 4.290 4.470 -0.000 0.000 0.238 1073 S C 1.585 175.902 174.600 -0.472 0.000 1.010 1073 S CA 1.232 59.104 58.200 -0.546 0.000 0.972 1073 S CB -0.127 63.034 63.200 -0.066 0.000 0.774 1073 S HN 0.674 nan 8.310 nan 0.000 0.501 1074 E N 1.046 121.033 120.200 -0.354 0.000 2.204 1074 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 1074 E C 1.671 178.113 176.600 -0.263 0.000 0.989 1074 E CA 0.820 57.080 56.400 -0.234 0.000 0.824 1074 E CB -0.005 29.599 29.700 -0.161 0.000 0.756 1074 E HN 0.320 nan 8.360 nan 0.000 0.477 1075 V N 0.803 120.479 119.914 -0.396 0.000 2.407 1075 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 1075 V C 1.898 177.835 176.094 -0.261 0.000 1.055 1075 V CA 1.496 63.639 62.300 -0.261 0.000 1.049 1075 V CB -0.613 31.086 31.823 -0.207 0.000 0.662 1075 V HN 0.301 nan 8.190 nan 0.000 0.455 1076 F N -0.493 119.157 119.950 -0.499 0.000 2.163 1076 F HA -0.045 4.482 4.527 -0.000 0.000 0.297 1076 F C 2.057 177.519 175.800 -0.564 0.000 1.094 1076 F CA 0.750 58.101 58.000 -1.082 0.000 1.290 1076 F CB -1.339 36.855 39.000 -1.344 0.000 1.017 1076 F HN 0.110 nan 8.300 nan 0.000 0.483 1077 L N 0.637 121.777 121.223 -0.139 0.000 2.017 1077 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 1077 L C 2.491 179.346 176.870 -0.025 0.000 1.073 1077 L CA 1.751 56.563 54.840 -0.047 0.000 0.745 1077 L CB -0.496 41.542 42.059 -0.035 0.000 0.894 1077 L HN -0.029 nan 8.230 nan 0.000 0.432 1078 R N -0.746 119.729 120.500 -0.041 0.000 2.120 1078 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 1078 R C 2.196 178.521 176.300 0.041 0.000 1.123 1078 R CA 1.328 57.429 56.100 0.002 0.000 0.975 1078 R CB -0.306 29.996 30.300 0.003 0.000 0.866 1078 R HN 0.405 nan 8.270 nan 0.000 0.446 1079 E N 1.043 121.275 120.200 0.054 0.000 2.072 1079 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 1079 E C 1.822 178.509 176.600 0.144 0.000 0.985 1079 E CA 1.567 58.053 56.400 0.144 0.000 0.801 1079 E CB -0.162 29.663 29.700 0.210 0.000 0.750 1079 E HN 0.285 nan 8.360 nan 0.000 0.452 1080 A N 0.440 123.349 122.820 0.148 0.000 1.908 1080 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 1080 A C 2.324 179.942 177.584 0.056 0.000 1.181 1080 A CA 1.988 54.097 52.037 0.120 0.000 0.627 1080 A CB -0.617 18.460 19.000 0.129 0.000 0.818 1080 A HN 0.379 nan 8.150 nan 0.000 0.445 1081 M N -1.441 118.185 119.600 0.044 0.000 2.117 1081 M HA -0.157 4.322 4.480 -0.000 0.000 0.262 1081 M C 2.389 178.694 176.300 0.008 0.000 1.065 1081 M CA 1.915 57.229 55.300 0.023 0.000 1.114 1081 M CB -0.333 32.281 32.600 0.022 0.000 1.361 1081 M HN 0.505 nan 8.290 nan 0.000 0.408 1082 R N 1.057 121.573 120.500 0.027 0.000 2.083 1082 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 1082 R C 1.966 178.261 176.300 -0.008 0.000 1.137 1082 R CA 1.587 57.701 56.100 0.023 0.000 0.951 1082 R CB -0.359 29.977 30.300 0.059 0.000 0.851 1082 R HN 0.362 nan 8.270 nan 0.000 0.434 1083 L N 0.554 121.773 121.223 -0.006 0.000 2.056 1083 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 1083 L C 2.566 179.343 176.870 -0.155 0.000 1.078 1083 L CA 1.239 56.048 54.840 -0.051 0.000 0.749 1083 L CB -0.495 41.548 42.059 -0.026 0.000 0.901 1083 L HN 0.225 nan 8.230 nan 0.000 0.433 1084 V N -3.276 116.529 119.914 -0.182 0.000 2.591 1084 V HA -0.140 3.979 4.120 -0.000 0.000 0.249 1084 V C 2.034 177.925 176.094 -0.339 0.000 1.053 1084 V CA 1.199 63.241 62.300 -0.429 0.000 1.068 1084 V CB -0.619 31.030 31.823 -0.289 0.000 0.689 1084 V HN 0.392 nan 8.190 nan 0.000 0.462 1085 E N 1.479 121.588 120.200 -0.151 0.000 2.085 1085 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 1085 E C 2.353 178.897 176.600 -0.094 0.000 0.994 1085 E CA 1.550 57.896 56.400 -0.090 0.000 0.801 1085 E CB -0.457 29.220 29.700 -0.037 0.000 0.743 1085 E HN 0.716 nan 8.360 nan 0.000 0.453 1086 A N 0.953 123.716 122.820 -0.094 0.000 2.070 1086 A HA -0.150 4.169 4.320 -0.000 0.000 0.220 1086 A C 1.806 179.333 177.584 -0.095 0.000 1.159 1086 A CA 1.077 53.070 52.037 -0.072 0.000 0.656 1086 A CB -0.252 18.716 19.000 -0.053 0.000 0.800 1086 A HN 0.068 nan 8.150 nan 0.000 0.453 1087 R N -1.549 118.839 120.500 -0.186 0.000 2.356 1087 R HA 0.273 4.613 4.340 -0.000 0.000 0.234 1087 R C 1.142 177.379 176.300 -0.106 0.000 0.929 1087 R CA 0.521 56.506 56.100 -0.191 0.000 1.084 1087 R CB 0.061 30.117 30.300 -0.406 0.000 1.105 1087 R HN 0.620 nan 8.270 nan 0.000 0.515 1088 G N 0.310 109.063 108.800 -0.078 0.000 2.157 1088 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.239 1088 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.239 1088 G C 0.280 175.200 174.900 0.035 0.000 0.982 1088 G CA -0.093 45.007 45.100 -0.001 0.000 0.650 1088 G HN 0.488 nan 8.290 nan 0.000 0.527 1089 A N -0.042 122.776 122.820 -0.003 0.000 2.540 1089 A HA 0.552 4.871 4.320 -0.000 0.000 0.239 1089 A C 0.535 178.156 177.584 0.061 0.000 1.061 1089 A CA 0.882 52.976 52.037 0.094 0.000 0.758 1089 A CB 0.198 19.223 19.000 0.042 0.000 0.991 1089 A HN 0.511 nan 8.150 nan 0.000 0.502 1090 K N 2.370 122.820 120.400 0.083 0.000 2.521 1090 K HA 0.349 4.669 4.320 -0.000 0.000 0.248 1090 K C -0.840 175.798 176.600 0.063 0.000 0.978 1090 K CA -0.579 55.742 56.287 0.056 0.000 0.947 1090 K CB 1.436 33.962 32.500 0.045 0.000 1.165 1090 K HN 0.574 nan 8.250 nan 0.000 0.445 1091 L N 3.669 124.927 121.223 0.058 0.000 2.540 1091 L HA -0.045 4.295 4.340 -0.000 0.000 0.276 1091 L C 0.375 177.271 176.870 0.043 0.000 1.212 1091 L CA 0.371 55.245 54.840 0.057 0.000 0.893 1091 L CB 0.442 42.530 42.059 0.049 0.000 1.138 1091 L HN 0.678 nan 8.230 nan 0.000 0.491 1092 L N 3.213 124.460 121.223 0.041 0.000 2.467 1092 L HA 0.393 4.732 4.340 -0.000 0.000 0.213 1092 L C 0.217 177.103 176.870 0.026 0.000 1.053 1092 L CA 0.889 55.748 54.840 0.031 0.000 0.847 1092 L CB -0.182 41.894 42.059 0.029 0.000 1.075 1092 L HN 0.874 nan 8.230 nan 0.000 0.479 1093 Q N -0.860 118.958 119.800 0.029 0.000 2.479 1093 Q HA 0.640 4.980 4.340 -0.000 0.000 0.276 1093 Q C -2.011 174.007 176.000 0.029 0.000 0.989 1093 Q CA -0.249 55.569 55.803 0.024 0.000 0.864 1093 Q CB 2.055 30.805 28.738 0.020 0.000 1.444 1093 Q HN 0.167 nan 8.270 nan 0.000 0.388 1094 A N 1.703 124.537 122.820 0.023 0.000 2.374 1094 A HA 0.766 5.086 4.320 -0.000 0.000 0.305 1094 A C -1.367 176.228 177.584 0.018 0.000 1.053 1094 A CA -0.386 51.666 52.037 0.025 0.000 0.726 1094 A CB 2.123 21.138 19.000 0.024 0.000 1.229 1094 A HN 0.420 nan 8.150 nan 0.000 0.431 1095 S N 2.391 118.105 115.700 0.024 0.000 2.605 1095 S HA 0.785 5.255 4.470 -0.000 0.000 0.308 1095 S C -0.784 173.830 174.600 0.023 0.000 1.113 1095 S CA -0.510 57.700 58.200 0.017 0.000 1.049 1095 S CB 0.236 63.449 63.200 0.020 0.000 1.001 1095 S HN 1.505 nan 8.310 nan 0.000 0.480 1096 L N 2.138 123.367 121.223 0.010 0.000 2.479 1096 L HA 0.947 5.287 4.340 -0.000 0.000 0.255 1096 L C -1.717 175.163 176.870 0.016 0.000 1.026 1096 L CA -1.151 53.700 54.840 0.019 0.000 0.842 1096 L CB 1.854 43.924 42.059 0.019 0.000 1.444 1096 L HN 0.317 nan 8.230 nan 0.000 0.409 1097 V N 2.420 122.356 119.914 0.038 0.000 2.448 1097 V HA 0.505 4.624 4.120 -0.000 0.000 0.295 1097 V C -0.116 176.032 176.094 0.090 0.000 1.025 1097 V CA -0.345 61.987 62.300 0.053 0.000 0.859 1097 V CB 1.655 33.510 31.823 0.054 0.000 0.988 1097 V HN 0.574 nan 8.190 nan 0.000 0.431 1098 L N 3.978 125.296 121.223 0.158 0.000 2.307 1098 L HA 0.655 4.994 4.340 -0.000 0.000 0.284 1098 L C -0.031 176.934 176.870 0.157 0.000 1.023 1098 L CA -0.217 54.725 54.840 0.170 0.000 0.810 1098 L CB 1.915 44.114 42.059 0.234 0.000 1.231 1098 L HN 0.567 nan 8.230 nan 0.000 0.423 1099 T N 5.283 119.898 114.554 0.103 0.000 2.809 1099 T HA 0.723 5.073 4.350 -0.000 0.000 0.284 1099 T C -0.577 174.162 174.700 0.065 0.000 0.992 1099 T CA -0.473 61.678 62.100 0.084 0.000 0.957 1099 T CB 1.112 70.021 68.868 0.068 0.000 0.942 1099 T HN 0.533 nan 8.240 nan 0.000 0.439 1100 L N 0.344 121.597 121.223 0.049 0.000 2.643 1100 L HA 0.619 4.958 4.340 -0.000 0.000 0.256 1100 L C -0.708 176.172 176.870 0.017 0.000 0.931 1100 L CA -1.049 53.810 54.840 0.031 0.000 0.895 1100 L CB 1.731 43.797 42.059 0.011 0.000 1.430 1100 L HN 0.161 nan 8.230 nan 0.000 0.419 1101 D N 1.216 121.627 120.400 0.018 0.000 2.183 1101 D HA -0.005 4.635 4.640 -0.000 0.000 0.203 1101 D C 0.428 176.726 176.300 -0.003 0.000 0.969 1101 D CA 1.405 55.412 54.000 0.012 0.000 0.842 1101 D CB 0.192 41.002 40.800 0.017 0.000 0.957 1101 D HN 0.659 nan 8.370 nan 0.000 0.484 1102 R N -0.683 119.808 120.500 -0.015 0.000 2.692 1102 R HA 0.462 4.802 4.340 -0.000 0.000 0.269 1102 R C -3.146 173.125 176.300 -0.048 0.000 1.030 1102 R CA -1.320 54.762 56.100 -0.029 0.000 0.882 1102 R CB 1.568 31.854 30.300 -0.023 0.000 1.250 1102 R HN -0.225 nan 8.270 nan 0.000 0.465 1103 P HA 0.206 nan 4.420 nan 0.000 0.293 1103 P C -1.019 176.244 177.300 -0.061 0.000 1.304 1103 P CA -0.607 62.464 63.100 -0.049 0.000 0.767 1103 P CB 0.724 32.396 31.700 -0.045 0.000 1.247 1104 K N 0.386 120.762 120.400 -0.041 0.000 2.368 1104 K HA 0.192 4.511 4.320 -0.000 0.000 0.282 1104 K C 0.965 177.508 176.600 -0.094 0.000 1.035 1104 K CA -0.124 56.128 56.287 -0.058 0.000 0.973 1104 K CB 0.379 32.861 32.500 -0.030 0.000 0.957 1104 K HN 0.390 nan 8.250 nan 0.000 0.474 1105 L N 2.069 123.136 121.223 -0.259 0.000 2.554 1105 L HA 0.036 4.376 4.340 -0.000 0.000 0.225 1105 L C 2.147 178.843 176.870 -0.290 0.000 1.104 1105 L CA 0.272 54.837 54.840 -0.459 0.000 0.866 1105 L CB -0.096 41.156 42.059 -1.345 0.000 1.047 1105 L HN 0.956 nan 8.230 nan 0.000 0.468 1106 G N 2.177 110.927 108.800 -0.083 0.000 2.556 1106 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 1106 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 1106 G C -0.711 174.200 174.900 0.019 0.000 1.156 1106 G CA 0.932 46.093 45.100 0.102 0.000 0.766 1106 G HN 0.324 nan 8.290 nan 0.000 0.583 1107 P HA 0.031 nan 4.420 nan 0.000 0.230 1107 P C 0.479 177.564 177.300 -0.359 0.000 1.158 1107 P CA 0.952 63.895 63.100 -0.262 0.000 0.769 1107 P CB -0.018 31.445 31.700 -0.395 0.000 0.807 1108 H N -2.414 116.651 119.070 -0.008 0.000 2.594 1108 H HA 0.263 4.818 4.556 -0.000 0.000 0.279 1108 H C 1.956 177.337 175.328 0.089 0.000 1.042 1108 H CA -0.278 55.774 56.048 0.007 0.000 1.177 1108 H CB 0.036 29.770 29.762 -0.047 0.000 1.524 1108 H HN -0.069 nan 8.280 nan 0.000 0.537 1109 R N 1.673 122.321 120.500 0.246 0.000 2.094 1109 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 1109 R C 2.125 178.538 176.300 0.189 0.000 1.137 1109 R CA 1.825 58.130 56.100 0.343 0.000 0.943 1109 R CB 0.044 30.529 30.300 0.308 0.000 0.850 1109 R HN 0.222 nan 8.270 nan 0.000 0.433 1110 K N -0.245 120.225 120.400 0.117 0.000 2.026 1110 K HA -0.131 4.188 4.320 -0.000 0.000 0.208 1110 K C 1.920 178.568 176.600 0.080 0.000 1.048 1110 K CA 1.504 57.836 56.287 0.076 0.000 0.929 1110 K CB -0.183 32.346 32.500 0.047 0.000 0.713 1110 K HN 0.278 nan 8.250 nan 0.000 0.439 1111 A N 1.336 124.213 122.820 0.095 0.000 1.933 1111 A HA -0.103 4.216 4.320 -0.000 0.000 0.218 1111 A C 2.149 179.787 177.584 0.091 0.000 1.175 1111 A CA 1.167 53.257 52.037 0.087 0.000 0.628 1111 A CB -0.465 18.596 19.000 0.101 0.000 0.814 1111 A HN 0.318 nan 8.150 nan 0.000 0.444 1112 L N -0.769 120.532 121.223 0.130 0.000 2.072 1112 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 1112 L C 2.496 179.426 176.870 0.100 0.000 1.079 1112 L CA 0.907 55.824 54.840 0.128 0.000 0.752 1112 L CB -0.469 41.717 42.059 0.212 0.000 0.906 1112 L HN 0.232 nan 8.230 nan 0.000 0.436 1113 V N -0.381 119.590 119.914 0.095 0.000 2.427 1113 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 1113 V C 2.068 178.186 176.094 0.040 0.000 1.051 1113 V CA 1.730 64.061 62.300 0.053 0.000 1.048 1113 V CB -0.519 31.324 31.823 0.033 0.000 0.666 1113 V HN 0.408 nan 8.190 nan 0.000 0.456 1114 D N -0.258 120.168 120.400 0.044 0.000 2.123 1114 D HA -0.154 4.485 4.640 -0.000 0.000 0.196 1114 D C 2.426 178.743 176.300 0.028 0.000 0.992 1114 D CA 1.765 55.785 54.000 0.032 0.000 0.833 1114 D CB -0.291 40.529 40.800 0.033 0.000 0.954 1114 D HN 0.391 nan 8.370 nan 0.000 0.455 1115 S N -0.368 115.352 115.700 0.034 0.000 2.356 1115 S HA -0.079 4.390 4.470 -0.000 0.000 0.223 1115 S C 2.108 176.720 174.600 0.019 0.000 1.032 1115 S CA 0.675 58.890 58.200 0.025 0.000 1.005 1115 S CB -0.278 62.939 63.200 0.028 0.000 0.867 1115 S HN 0.183 nan 8.310 nan 0.000 0.449 1116 L N 0.945 122.184 121.223 0.026 0.000 2.046 1116 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 1116 L C 2.867 179.747 176.870 0.016 0.000 1.077 1116 L CA 1.542 56.395 54.840 0.021 0.000 0.747 1116 L CB -0.824 41.250 42.059 0.026 0.000 0.896 1116 L HN 0.415 nan 8.230 nan 0.000 0.432 1117 S N -0.064 115.646 115.700 0.017 0.000 2.370 1117 S HA -0.258 4.212 4.470 -0.000 0.000 0.226 1117 S C 2.203 176.810 174.600 0.012 0.000 1.033 1117 S CA 1.551 59.760 58.200 0.014 0.000 1.011 1117 S CB -0.157 63.051 63.200 0.014 0.000 0.852 1117 S HN 0.339 nan 8.310 nan 0.000 0.457 1118 R N -0.485 120.022 120.500 0.012 0.000 2.073 1118 R HA 0.033 4.373 4.340 -0.000 0.000 0.229 1118 R C 2.076 178.380 176.300 0.006 0.000 1.120 1118 R CA 1.238 57.343 56.100 0.009 0.000 0.967 1118 R CB -0.321 29.984 30.300 0.008 0.000 0.862 1118 R HN 0.373 nan 8.270 nan 0.000 0.436 1119 L N 0.312 121.538 121.223 0.004 0.000 2.093 1119 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 1119 L C 2.090 178.963 176.870 0.004 0.000 1.085 1119 L CA 1.696 56.535 54.840 -0.001 0.000 0.755 1119 L CB -0.253 41.802 42.059 -0.007 0.000 0.904 1119 L HN 0.242 nan 8.230 nan 0.000 0.435 1120 M N -1.523 118.083 119.600 0.009 0.000 2.428 1120 M HA 0.123 4.603 4.480 -0.000 0.000 0.239 1120 M C 0.058 176.367 176.300 0.015 0.000 1.121 1120 M CA 0.015 55.323 55.300 0.014 0.000 1.019 1120 M CB 0.302 32.913 32.600 0.018 0.000 1.485 1120 M HN 0.059 nan 8.290 nan 0.000 0.484 1121 R N 1.129 121.636 120.500 0.012 0.000 3.416 1121 R HA -0.147 4.193 4.340 -0.000 0.000 0.263 1121 R C -1.100 175.208 176.300 0.014 0.000 1.053 1121 R CA 0.405 56.512 56.100 0.012 0.000 0.705 1121 R CB -2.385 27.922 30.300 0.012 0.000 1.124 1121 R HN 0.388 nan 8.270 nan 0.000 0.444 1122 L N 0.700 121.931 121.223 0.014 0.000 2.334 1122 L HA 0.581 4.921 4.340 -0.000 0.000 0.273 1122 L C -1.707 175.170 176.870 0.011 0.000 1.013 1122 L CA -2.436 52.413 54.840 0.014 0.000 0.816 1122 L CB 1.487 43.555 42.059 0.015 0.000 1.278 1122 L HN -0.150 nan 8.230 nan 0.000 0.431 1123 P HA 0.051 nan 4.420 nan 0.000 0.272 1123 P C -0.257 177.047 177.300 0.007 0.000 1.230 1123 P CA -0.328 62.777 63.100 0.008 0.000 0.788 1123 P CB 0.650 32.354 31.700 0.007 0.000 0.949 1124 Q N 0.839 120.642 119.800 0.006 0.000 2.226 1124 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 1124 Q C 1.254 177.254 176.000 -0.001 0.000 0.975 1124 Q CA 1.506 57.311 55.803 0.004 0.000 0.866 1124 Q CB -0.239 28.502 28.738 0.005 0.000 0.915 1124 Q HN 0.651 nan 8.270 nan 0.000 0.440 1125 D N -0.414 119.985 120.400 -0.000 0.000 2.355 1125 D HA -0.097 4.543 4.640 -0.000 0.000 0.218 1125 D C 1.116 177.415 176.300 -0.002 0.000 1.004 1125 D CA 0.254 54.252 54.000 -0.003 0.000 0.880 1125 D CB 0.066 40.865 40.800 -0.002 0.000 0.911 1125 D HN 0.042 nan 8.370 nan 0.000 0.528 1126 R N 0.378 120.879 120.500 0.002 0.000 2.427 1126 R HA 0.240 4.579 4.340 -0.000 0.000 0.262 1126 R C 0.009 176.311 176.300 0.004 0.000 0.943 1126 R CA -0.325 55.778 56.100 0.005 0.000 1.081 1126 R CB 0.825 31.131 30.300 0.009 0.000 1.166 1126 R HN 0.195 nan 8.270 nan 0.000 0.534 1127 I N 0.792 121.362 120.570 -0.001 0.000 2.328 1127 I HA 0.266 4.435 4.170 -0.000 0.000 0.287 1127 I C 0.562 176.667 176.117 -0.019 0.000 1.012 1127 I CA -0.659 60.639 61.300 -0.004 0.000 1.195 1127 I CB 1.346 39.345 38.000 -0.000 0.000 1.350 1127 I HN -0.041 nan 8.210 nan 0.000 0.464 1128 G N 7.233 116.020 108.800 -0.022 0.000 3.005 1128 G HA2 0.473 4.433 3.960 -0.000 0.000 0.342 1128 G HA3 0.473 4.433 3.960 -0.000 0.000 0.342 1128 G C -0.937 173.924 174.900 -0.065 0.000 1.101 1128 G CA -0.255 44.821 45.100 -0.040 0.000 1.225 1128 G HN 0.407 nan 8.290 nan 0.000 0.462 1129 L N 3.346 124.499 121.223 -0.117 0.000 2.287 1129 L HA 0.800 5.140 4.340 -0.000 0.000 0.287 1129 L C 0.285 176.937 176.870 -0.363 0.000 1.022 1129 L CA -0.376 54.355 54.840 -0.183 0.000 0.814 1129 L CB 1.761 43.725 42.059 -0.158 0.000 1.217 1129 L HN 0.374 nan 8.230 nan 0.000 0.420 1130 T N 1.184 115.547 114.554 -0.317 0.000 2.893 1130 T HA 0.703 5.053 4.350 -0.000 0.000 0.291 1130 T C -0.624 173.919 174.700 -0.262 0.000 1.028 1130 T CA -0.521 61.359 62.100 -0.367 0.000 0.995 1130 T CB 1.120 69.900 68.868 -0.147 0.000 1.051 1130 T HN 0.206 nan 8.240 nan 0.000 0.470 1131 F N 1.335 121.298 119.950 0.022 0.000 2.469 1131 F HA 0.780 5.307 4.527 -0.000 0.000 0.332 1131 F C 0.468 176.281 175.800 0.021 0.000 1.103 1131 F CA -1.234 56.780 58.000 0.023 0.000 0.979 1131 F CB 1.831 40.846 39.000 0.026 0.000 1.137 1131 F HN 0.364 nan 8.300 nan 0.000 0.463 1132 K N 0.635 121.167 120.400 0.219 0.000 2.482 1132 K HA 0.540 4.860 4.320 -0.000 0.000 0.257 1132 K C -0.378 176.278 176.600 0.094 0.000 0.969 1132 K CA -0.696 55.666 56.287 0.125 0.000 0.842 1132 K CB 2.137 34.690 32.500 0.090 0.000 1.359 1132 K HN 0.725 nan 8.250 nan 0.000 0.441 1133 T N -2.799 111.795 114.554 0.067 0.000 2.912 1133 T HA 0.244 4.594 4.350 -0.000 0.000 0.280 1133 T C 1.059 175.785 174.700 0.043 0.000 0.989 1133 T CA -0.378 61.750 62.100 0.047 0.000 0.995 1133 T CB 1.071 69.960 68.868 0.036 0.000 1.077 1133 T HN 0.452 nan 8.240 nan 0.000 0.531 1134 S N -0.668 115.055 115.700 0.037 0.000 2.575 1134 S HA 0.090 4.560 4.470 -0.000 0.000 0.215 1134 S C 0.485 175.100 174.600 0.025 0.000 0.966 1134 S CA -0.026 58.194 58.200 0.032 0.000 0.911 1134 S CB -0.691 62.529 63.200 0.033 0.000 0.780 1134 S HN 0.790 nan 8.310 nan 0.000 0.514 1135 E N 0.386 120.601 120.200 0.024 0.000 2.586 1135 E HA -0.223 4.126 4.350 -0.000 0.000 0.259 1135 E C 0.946 177.556 176.600 0.017 0.000 1.107 1135 E CA 0.861 57.273 56.400 0.020 0.000 0.754 1135 E CB -2.179 27.532 29.700 0.018 0.000 1.335 1135 E HN 1.134 nan 8.360 nan 0.000 0.411 1136 G N -0.564 108.248 108.800 0.019 0.000 2.179 1136 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.260 1136 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.260 1136 G C 0.803 175.713 174.900 0.017 0.000 0.977 1136 G CA 0.634 45.745 45.100 0.019 0.000 0.641 1136 G HN 0.334 nan 8.290 nan 0.000 0.533 1137 L N 0.618 121.850 121.223 0.015 0.000 2.093 1137 L HA 0.574 4.914 4.340 -0.000 0.000 0.208 1137 L C 1.896 178.769 176.870 0.005 0.000 1.085 1137 L CA 2.920 57.764 54.840 0.007 0.000 0.755 1137 L CB -0.128 41.933 42.059 0.004 0.000 0.904 1137 L HN 1.119 nan 8.230 nan 0.000 0.435 1138 A N -1.172 121.661 122.820 0.020 0.000 3.266 1138 A HA 0.502 4.821 4.320 -0.000 0.000 0.310 1138 A C -1.959 175.676 177.584 0.085 0.000 1.066 1138 A CA -0.608 51.452 52.037 0.038 0.000 0.839 1138 A CB -0.055 18.948 19.000 0.005 0.000 1.192 1138 A HN 0.163 nan 8.150 nan 0.000 0.496 1139 P HA -0.021 nan 4.420 nan 0.000 0.226 1139 P C 0.682 178.026 177.300 0.073 0.000 1.153 1139 P CA 1.086 64.223 63.100 0.062 0.000 0.777 1139 P CB 0.403 32.129 31.700 0.044 0.000 0.794 1140 S N -1.328 114.450 115.700 0.131 0.000 2.754 1140 S HA 0.188 4.658 4.470 -0.000 0.000 0.247 1140 S C 0.101 174.682 174.600 -0.031 0.000 1.031 1140 S CA -0.400 57.836 58.200 0.059 0.000 1.014 1140 S CB -0.131 63.092 63.200 0.039 0.000 0.918 1140 S HN 0.267 nan 8.310 nan 0.000 0.519 1141 H N -0.097 118.982 119.070 0.016 0.000 2.821 1141 H HA 0.475 5.031 4.556 -0.000 0.000 0.373 1141 H C -1.126 174.218 175.328 0.027 0.000 1.165 1141 H CA -0.553 55.511 56.048 0.026 0.000 1.154 1141 H CB 2.142 31.915 29.762 0.018 0.000 1.765 1141 H HN 0.074 nan 8.280 nan 0.000 0.549 1142 V N 2.440 122.439 119.914 0.141 0.000 2.472 1142 V HA 0.273 4.392 4.120 -0.000 0.000 0.290 1142 V C -0.837 175.331 176.094 0.122 0.000 1.037 1142 V CA -0.254 62.111 62.300 0.107 0.000 0.908 1142 V CB 1.582 33.447 31.823 0.071 0.000 0.985 1142 V HN 0.739 nan 8.190 nan 0.000 0.454 1143 Q N 4.487 124.341 119.800 0.090 0.000 2.365 1143 Q HA 0.828 5.168 4.340 -0.000 0.000 0.269 1143 Q C -0.961 175.075 176.000 0.060 0.000 1.061 1143 Q CA -0.674 55.169 55.803 0.066 0.000 0.816 1143 Q CB 2.359 31.127 28.738 0.050 0.000 1.325 1143 Q HN 0.960 nan 8.270 nan 0.000 0.446 1144 A N 2.497 125.342 122.820 0.042 0.000 2.374 1144 A HA 0.759 5.078 4.320 -0.000 0.000 0.305 1144 A C -1.111 176.468 177.584 -0.010 0.000 1.053 1144 A CA -0.701 51.356 52.037 0.033 0.000 0.726 1144 A CB 1.294 20.318 19.000 0.039 0.000 1.229 1144 A HN 0.718 nan 8.150 nan 0.000 0.431 1145 R N 0.797 121.289 120.500 -0.012 0.000 2.575 1145 R HA 0.748 5.088 4.340 -0.000 0.000 0.293 1145 R C -0.795 175.465 176.300 -0.066 0.000 0.983 1145 R CA -0.496 55.556 56.100 -0.080 0.000 0.887 1145 R CB 2.469 32.783 30.300 0.024 0.000 1.184 1145 R HN 0.924 nan 8.270 nan 0.000 0.445 1146 A N 2.318 125.030 122.820 -0.180 0.000 2.449 1146 A HA 0.688 5.008 4.320 -0.000 0.000 0.302 1146 A C -1.065 176.505 177.584 -0.024 0.000 1.048 1146 A CA -0.665 51.331 52.037 -0.069 0.000 0.708 1146 A CB 1.842 20.808 19.000 -0.056 0.000 1.274 1146 A HN 0.378 nan 8.150 nan 0.000 0.410 1147 V N 2.183 122.147 119.914 0.084 0.000 2.495 1147 V HA 0.666 4.786 4.120 -0.000 0.000 0.298 1147 V C -0.053 176.088 176.094 0.078 0.000 1.031 1147 V CA -0.515 61.868 62.300 0.138 0.000 0.871 1147 V CB 1.493 33.412 31.823 0.161 0.000 0.988 1147 V HN 1.151 nan 8.190 nan 0.000 0.432 1148 V N 3.170 123.129 119.914 0.075 0.000 2.769 1148 V HA 0.856 4.976 4.120 -0.000 0.000 0.312 1148 V C -0.978 175.148 176.094 0.054 0.000 1.061 1148 V CA -0.977 61.358 62.300 0.058 0.000 0.931 1148 V CB 1.902 33.761 31.823 0.060 0.000 1.010 1148 V HN 0.697 nan 8.190 nan 0.000 0.433 1149 L N 4.157 125.408 121.223 0.046 0.000 2.362 1149 L HA 0.872 5.212 4.340 -0.000 0.000 0.275 1149 L C -1.202 175.695 176.870 0.044 0.000 0.998 1149 L CA -0.214 54.648 54.840 0.037 0.000 0.820 1149 L CB 1.488 43.564 42.059 0.028 0.000 1.270 1149 L HN 0.784 nan 8.230 nan 0.000 0.415 1150 L N 4.033 125.284 121.223 0.046 0.000 2.354 1150 L HA 0.783 5.123 4.340 -0.000 0.000 0.264 1150 L C -0.573 176.329 176.870 0.054 0.000 1.008 1150 L CA -0.495 54.386 54.840 0.069 0.000 0.819 1150 L CB 1.879 44.015 42.059 0.129 0.000 1.339 1150 L HN 0.694 nan 8.230 nan 0.000 0.420 1151 D N 0.000 120.436 120.400 0.060 0.000 6.856 1151 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1151 D CA 0.000 54.030 54.000 0.050 0.000 0.868 1151 D CB 0.000 40.832 40.800 0.053 0.000 0.688 1151 D HN 0.000 nan 8.370 nan 0.000 0.683