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 1iv1_1_B DATA FIRST_RESID 1002 DATA SEQUENCE RIGYGEDSHR LEEGRPLYLC GLLIPSPVGA LAHSDGDAAL HALTDALLSA DATA SEQUENCE YGLGDIGLLF PDTDPRWRGE RSEVFLREAL RLVEARGAKL LQASLVLTLD DATA SEQUENCE RPKLGPHRKA LVDSLSRLLR 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 0.000 176.297 176.300 -0.004 0.000 0.893 1002 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 1002 R CB 0.000 30.241 30.300 -0.098 0.000 0.687 1003 I N 0.223 120.790 120.570 -0.006 0.000 2.785 1003 I HA 0.807 4.976 4.170 -0.000 0.000 0.302 1003 I C -0.655 175.489 176.117 0.045 0.000 1.069 1003 I CA -0.480 60.836 61.300 0.027 0.000 1.045 1003 I CB 2.424 40.438 38.000 0.024 0.000 1.236 1003 I HN 0.735 nan 8.210 nan 0.000 0.429 1004 G N 4.215 113.064 108.800 0.082 0.000 2.667 1004 G HA2 0.511 4.471 3.960 -0.000 0.000 0.298 1004 G HA3 0.511 4.471 3.960 -0.000 0.000 0.298 1004 G C -2.512 172.488 174.900 0.167 0.000 1.377 1004 G CA -0.341 44.823 45.100 0.108 0.000 0.964 1004 G HN 0.511 nan 8.290 nan 0.000 0.493 1005 Y N 0.751 121.065 120.300 0.024 0.000 2.406 1005 Y HA 0.713 5.263 4.550 -0.000 0.000 0.340 1005 Y C 0.094 176.010 175.900 0.027 0.000 0.975 1005 Y CA -0.620 57.494 58.100 0.022 0.000 1.056 1005 Y CB 2.222 40.690 38.460 0.013 0.000 1.210 1005 Y HN 0.845 nan 8.280 nan 0.000 0.448 1006 G N 4.009 112.492 108.800 -0.529 0.000 2.619 1006 G HA2 0.657 4.617 3.960 -0.000 0.000 0.296 1006 G HA3 0.657 4.617 3.960 -0.000 0.000 0.296 1006 G C -1.823 172.741 174.900 -0.561 0.000 1.334 1006 G CA -0.929 43.925 45.100 -0.410 0.000 0.934 1006 G HN 0.586 nan 8.290 nan 0.000 0.476 1007 E N -0.234 119.775 120.200 -0.318 0.000 2.356 1007 E HA 0.494 4.844 4.350 -0.000 0.000 0.275 1007 E C -1.873 174.663 176.600 -0.105 0.000 0.904 1007 E CA -0.760 55.505 56.400 -0.225 0.000 0.757 1007 E CB 3.124 32.720 29.700 -0.173 0.000 1.232 1007 E HN 0.377 nan 8.360 nan 0.000 0.442 1008 D N 0.454 120.806 120.400 -0.080 0.000 2.655 1008 D HA 0.423 5.063 4.640 -0.000 0.000 0.229 1008 D C -1.731 174.468 176.300 -0.169 0.000 1.229 1008 D CA -0.313 53.622 54.000 -0.110 0.000 0.807 1008 D CB 2.120 42.919 40.800 -0.001 0.000 1.514 1008 D HN 0.356 nan 8.370 nan 0.000 0.444 1009 S N 1.204 116.712 115.700 -0.321 0.000 2.540 1009 S HA 0.723 5.193 4.470 -0.000 0.000 0.275 1009 S C -1.553 172.843 174.600 -0.341 0.000 1.123 1009 S CA -0.618 57.458 58.200 -0.207 0.000 0.907 1009 S CB 1.333 64.494 63.200 -0.064 0.000 1.081 1009 S HN 0.489 nan 8.310 nan 0.000 0.476 1010 H N 0.662 119.823 119.070 0.151 0.000 2.768 1010 H HA 0.567 5.123 4.556 -0.000 0.000 0.371 1010 H C -0.110 175.221 175.328 0.005 0.000 1.151 1010 H CA -0.873 55.240 56.048 0.109 0.000 1.165 1010 H CB 1.512 31.314 29.762 0.068 0.000 1.722 1010 H HN 0.828 nan 8.280 nan 0.000 0.543 1011 R N 2.726 123.211 120.500 -0.024 0.000 2.590 1011 R HA 0.193 4.533 4.340 -0.000 0.000 0.274 1011 R C -1.101 175.074 176.300 -0.209 0.000 1.061 1011 R CA -0.230 55.583 56.100 -0.478 0.000 1.081 1011 R CB 0.310 30.396 30.300 -0.356 0.000 0.984 1011 R HN 0.521 nan 8.270 nan 0.000 0.448 1012 L N 3.163 124.243 121.223 -0.238 0.000 2.325 1012 L HA 0.429 4.769 4.340 -0.000 0.000 0.279 1012 L C -0.179 176.635 176.870 -0.092 0.000 1.054 1012 L CA -0.428 54.348 54.840 -0.107 0.000 0.804 1012 L CB 1.734 43.750 42.059 -0.072 0.000 1.200 1012 L HN 0.732 nan 8.230 nan 0.000 0.436 1013 E N 1.161 121.326 120.200 -0.059 0.000 2.293 1013 E HA 0.282 4.631 4.350 -0.000 0.000 0.270 1013 E C -1.183 175.395 176.600 -0.037 0.000 0.879 1013 E CA -0.672 55.702 56.400 -0.043 0.000 0.756 1013 E CB 1.935 31.616 29.700 -0.031 0.000 1.208 1013 E HN 0.422 nan 8.360 nan 0.000 0.428 1014 E N 0.685 120.867 120.200 -0.031 0.000 2.418 1014 E HA 0.167 4.516 4.350 -0.000 0.000 0.261 1014 E C 0.672 177.255 176.600 -0.028 0.000 1.070 1014 E CA 0.931 57.313 56.400 -0.030 0.000 0.931 1014 E CB 0.598 30.285 29.700 -0.023 0.000 0.954 1014 E HN 0.843 nan 8.360 nan 0.000 0.439 1015 G N 2.535 111.315 108.800 -0.033 0.000 2.196 1015 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.268 1015 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.268 1015 G C 0.245 175.124 174.900 -0.034 0.000 0.975 1015 G CA 0.422 45.503 45.100 -0.032 0.000 0.648 1015 G HN 0.413 nan 8.290 nan 0.000 0.538 1016 R N 0.767 121.243 120.500 -0.040 0.000 2.486 1016 R HA 0.433 4.772 4.340 -0.000 0.000 0.286 1016 R C -2.410 173.841 176.300 -0.082 0.000 0.999 1016 R CA -1.772 54.305 56.100 -0.038 0.000 0.993 1016 R CB 1.299 31.587 30.300 -0.019 0.000 1.084 1016 R HN 0.139 nan 8.270 nan 0.000 0.487 1017 P HA 0.056 nan 4.420 nan 0.000 0.271 1017 P C -0.760 176.343 177.300 -0.328 0.000 1.218 1017 P CA -0.409 62.538 63.100 -0.254 0.000 0.780 1017 P CB 0.694 32.219 31.700 -0.291 0.000 0.901 1018 L N 4.526 125.492 121.223 -0.429 0.000 2.272 1018 L HA 0.400 4.740 4.340 -0.000 0.000 0.289 1018 L C -1.147 175.402 176.870 -0.534 0.000 1.032 1018 L CA -0.521 54.109 54.840 -0.349 0.000 0.810 1018 L CB 0.010 41.923 42.059 -0.243 0.000 1.205 1018 L HN 0.194 nan 8.230 nan 0.000 0.422 1019 Y N 5.661 125.897 120.300 -0.107 0.000 2.335 1019 Y HA 0.694 5.244 4.550 0.000 0.000 0.338 1019 Y C -0.500 175.330 175.900 -0.117 0.000 0.977 1019 Y CA -0.591 57.441 58.100 -0.113 0.000 1.114 1019 Y CB 1.590 39.983 38.460 -0.112 0.000 1.182 1019 Y HN 0.412 nan 8.280 nan 0.000 0.463 1020 L N 2.108 123.349 121.223 0.030 0.000 2.431 1020 L HA 0.359 4.699 4.340 -0.000 0.000 0.266 1020 L C -0.310 176.566 176.870 0.010 0.000 0.978 1020 L CA -0.995 53.841 54.840 -0.006 0.000 0.822 1020 L CB 2.156 44.186 42.059 -0.048 0.000 1.310 1020 L HN 0.895 nan 8.230 nan 0.000 0.409 1021 C N 2.768 122.074 119.300 0.010 0.000 4.268 1021 C HA -0.144 4.316 4.460 -0.000 0.000 0.299 1021 C C 1.536 176.531 174.990 0.008 0.000 1.429 1021 C CA 0.790 59.818 59.018 0.018 0.000 2.018 1021 C CB -2.550 25.218 27.740 0.047 0.000 1.277 1021 C HN 1.367 nan 8.230 nan 0.000 0.767 1022 G N -1.534 107.264 108.800 -0.004 0.000 2.225 1022 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 1022 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 1022 G C -0.049 174.875 174.900 0.040 0.000 0.988 1022 G CA 0.379 45.468 45.100 -0.019 0.000 0.625 1022 G HN 0.748 nan 8.290 nan 0.000 0.527 1023 L N 1.017 122.284 121.223 0.073 0.000 2.334 1023 L HA 0.650 4.990 4.340 -0.000 0.000 0.272 1023 L C 0.607 177.555 176.870 0.129 0.000 1.020 1023 L CA -1.233 53.658 54.840 0.085 0.000 0.812 1023 L CB 1.589 43.663 42.059 0.024 0.000 1.264 1023 L HN 0.058 nan 8.230 nan 0.000 0.439 1024 L N 4.053 125.324 121.223 0.080 0.000 2.313 1024 L HA 0.319 4.659 4.340 -0.000 0.000 0.282 1024 L C -0.613 176.120 176.870 -0.228 0.000 1.092 1024 L CA -0.014 54.722 54.840 -0.174 0.000 0.831 1024 L CB 0.763 42.755 42.059 -0.112 0.000 1.159 1024 L HN 0.410 nan 8.230 nan 0.000 0.442 1025 I N 7.688 128.057 120.570 -0.335 0.000 2.354 1025 I HA 0.329 4.499 4.170 -0.000 0.000 0.286 1025 I C -2.049 173.872 176.117 -0.327 0.000 1.007 1025 I CA -2.525 58.529 61.300 -0.410 0.000 1.167 1025 I CB 1.226 38.942 38.000 -0.474 0.000 1.320 1025 I HN 0.362 nan 8.210 nan 0.000 0.458 1026 P HA 0.116 nan 4.420 nan 0.000 0.264 1026 P C -0.147 177.074 177.300 -0.133 0.000 1.193 1026 P CA 0.427 63.441 63.100 -0.142 0.000 0.763 1026 P CB 0.682 32.352 31.700 -0.050 0.000 0.810 1027 S N 2.964 118.593 115.700 -0.119 0.000 2.611 1027 S HA 0.479 4.949 4.470 -0.000 0.000 0.270 1027 S C -2.481 172.070 174.600 -0.081 0.000 1.131 1027 S CA -0.848 57.294 58.200 -0.097 0.000 0.826 1027 S CB 0.889 64.013 63.200 -0.126 0.000 1.095 1027 S HN 0.217 nan 8.310 nan 0.000 0.461 1028 P HA 0.223 nan 4.420 nan 0.000 0.245 1028 P C 0.324 177.592 177.300 -0.052 0.000 1.206 1028 P CA 0.539 63.610 63.100 -0.049 0.000 0.781 1028 P CB -0.211 31.468 31.700 -0.035 0.000 0.994 1029 V N -3.897 115.979 119.914 -0.064 0.000 3.040 1029 V HA 0.994 5.114 4.120 -0.000 0.000 0.312 1029 V C -0.333 175.712 176.094 -0.082 0.000 1.115 1029 V CA -0.686 61.577 62.300 -0.063 0.000 0.998 1029 V CB 1.736 33.528 31.823 -0.052 0.000 1.042 1029 V HN 0.127 nan 8.190 nan 0.000 0.433 1030 G N 0.315 109.073 108.800 -0.071 0.000 2.684 1030 G HA2 0.788 4.748 3.960 -0.000 0.000 0.290 1030 G HA3 0.788 4.748 3.960 -0.000 0.000 0.290 1030 G C -0.464 174.409 174.900 -0.045 0.000 1.425 1030 G CA -0.460 44.593 45.100 -0.078 0.000 0.822 1030 G HN 1.651 nan 8.290 nan 0.000 0.482 1031 A N -0.357 122.444 122.820 -0.031 0.000 2.567 1031 A HA 0.385 4.705 4.320 -0.000 0.000 0.240 1031 A C 0.222 177.800 177.584 -0.010 0.000 1.053 1031 A CA 0.134 52.159 52.037 -0.020 0.000 0.755 1031 A CB 0.203 19.171 19.000 -0.054 0.000 0.978 1031 A HN 1.417 nan 8.150 nan 0.000 0.507 1032 L N 3.312 124.529 121.223 -0.010 0.000 2.315 1032 L HA 0.616 4.956 4.340 -0.000 0.000 0.278 1032 L C 0.225 177.101 176.870 0.011 0.000 1.088 1032 L CA 0.585 55.430 54.840 0.008 0.000 0.899 1032 L CB -0.084 41.974 42.059 -0.001 0.000 1.277 1032 L HN 0.862 nan 8.230 nan 0.000 0.431 1033 A N 1.990 124.825 122.820 0.025 0.000 2.569 1033 A HA 0.505 4.825 4.320 -0.000 0.000 0.290 1033 A C -0.134 177.556 177.584 0.177 0.000 1.136 1033 A CA -0.579 51.468 52.037 0.018 0.000 0.710 1033 A CB 0.783 19.716 19.000 -0.112 0.000 1.303 1033 A HN 0.596 nan 8.150 nan 0.000 0.413 1034 H N 0.310 119.402 119.070 0.035 0.000 2.512 1034 H HA 0.073 4.629 4.556 -0.000 0.000 0.279 1034 H C 1.788 177.155 175.328 0.065 0.000 0.999 1034 H CA 1.192 57.269 56.048 0.049 0.000 1.283 1034 H CB 0.040 29.835 29.762 0.055 0.000 1.421 1034 H HN 0.697 nan 8.280 nan 0.000 0.554 1035 S N 0.368 116.188 115.700 0.201 0.000 2.414 1035 S HA 0.039 4.509 4.470 -0.000 0.000 0.267 1035 S C 1.044 175.694 174.600 0.083 0.000 1.165 1035 S CA -0.001 58.307 58.200 0.180 0.000 1.028 1035 S CB 0.453 63.829 63.200 0.292 0.000 1.154 1035 S HN 0.298 nan 8.310 nan 0.000 0.472 1036 D N -1.516 118.902 120.400 0.030 0.000 2.363 1036 D HA 0.258 4.897 4.640 -0.000 0.000 0.214 1036 D C 1.193 177.479 176.300 -0.023 0.000 1.093 1036 D CA 0.337 54.318 54.000 -0.032 0.000 0.837 1036 D CB -0.797 39.834 40.800 -0.282 0.000 0.948 1036 D HN 1.068 nan 8.370 nan 0.000 0.507 1037 G N 1.101 109.815 108.800 -0.143 0.000 2.249 1037 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.273 1037 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.273 1037 G C -0.174 174.514 174.900 -0.353 0.000 1.036 1037 G CA 0.204 45.039 45.100 -0.442 0.000 0.824 1037 G HN 0.498 nan 8.290 nan 0.000 0.504 1038 D N 0.506 120.619 120.400 -0.479 0.000 2.455 1038 D HA 0.511 5.151 4.640 -0.000 0.000 0.234 1038 D C 1.666 177.726 176.300 -0.400 0.000 1.224 1038 D CA 0.514 54.309 54.000 -0.340 0.000 0.999 1038 D CB 0.241 40.879 40.800 -0.270 0.000 1.072 1038 D HN 0.399 nan 8.370 nan 0.000 0.514 1039 A N 3.891 126.682 122.820 -0.049 0.000 1.948 1039 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 1039 A C 2.188 179.794 177.584 0.036 0.000 1.177 1039 A CA 1.915 54.016 52.037 0.106 0.000 0.636 1039 A CB -0.424 18.667 19.000 0.152 0.000 0.815 1039 A HN 0.597 nan 8.150 nan 0.000 0.449 1040 A N -0.210 122.614 122.820 0.006 0.000 1.865 1040 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 1040 A C 2.184 179.781 177.584 0.022 0.000 1.191 1040 A CA 1.613 53.664 52.037 0.023 0.000 0.623 1040 A CB -0.654 18.365 19.000 0.032 0.000 0.826 1040 A HN 0.481 nan 8.150 nan 0.000 0.444 1041 L N -1.572 119.643 121.223 -0.014 0.000 2.093 1041 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 1041 L C 2.549 179.507 176.870 0.146 0.000 1.085 1041 L CA 1.483 56.340 54.840 0.028 0.000 0.755 1041 L CB -0.922 41.128 42.059 -0.014 0.000 0.904 1041 L HN 0.574 nan 8.230 nan 0.000 0.435 1042 H N -0.340 118.776 119.070 0.076 0.000 2.290 1042 H HA -0.169 4.387 4.556 -0.000 0.000 0.298 1042 H C 2.373 177.724 175.328 0.038 0.000 1.087 1042 H CA 0.905 57.009 56.048 0.092 0.000 1.291 1042 H CB 0.081 29.946 29.762 0.171 0.000 1.369 1042 H HN 0.390 nan 8.280 nan 0.000 0.492 1043 A N 1.142 124.044 122.820 0.137 0.000 1.908 1043 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 1043 A C 2.450 180.035 177.584 0.002 0.000 1.181 1043 A CA 1.252 53.299 52.037 0.016 0.000 0.627 1043 A CB -0.840 18.142 19.000 -0.031 0.000 0.818 1043 A HN 0.266 nan 8.150 nan 0.000 0.445 1044 L N -0.768 120.474 121.223 0.031 0.000 2.042 1044 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 1044 L C 2.853 179.749 176.870 0.044 0.000 1.076 1044 L CA 1.868 56.726 54.840 0.030 0.000 0.749 1044 L CB -0.895 41.185 42.059 0.034 0.000 0.893 1044 L HN 0.373 nan 8.230 nan 0.000 0.432 1045 T N -1.105 113.489 114.554 0.067 0.000 2.674 1045 T HA -0.192 4.158 4.350 -0.000 0.000 0.265 1045 T C 1.494 176.239 174.700 0.075 0.000 1.039 1045 T CA 1.560 63.706 62.100 0.078 0.000 1.150 1045 T CB -0.259 68.669 68.868 0.100 0.000 0.864 1045 T HN 0.285 nan 8.240 nan 0.000 0.427 1046 D N 1.137 121.571 120.400 0.056 0.000 2.123 1046 D HA -0.022 4.618 4.640 -0.000 0.000 0.196 1046 D C 2.354 178.668 176.300 0.024 0.000 0.992 1046 D CA 1.248 55.265 54.000 0.029 0.000 0.833 1046 D CB -0.548 40.250 40.800 -0.005 0.000 0.954 1046 D HN 0.372 nan 8.370 nan 0.000 0.455 1047 A N 0.633 123.458 122.820 0.008 0.000 1.892 1047 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 1047 A C 2.428 180.054 177.584 0.069 0.000 1.188 1047 A CA 1.184 53.237 52.037 0.026 0.000 0.631 1047 A CB -0.886 18.121 19.000 0.011 0.000 0.822 1047 A HN 0.237 nan 8.150 nan 0.000 0.447 1048 L N -0.749 120.517 121.223 0.073 0.000 1.994 1048 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 1048 L C 2.663 179.604 176.870 0.117 0.000 1.071 1048 L CA 1.365 56.262 54.840 0.095 0.000 0.745 1048 L CB -0.636 41.464 42.059 0.068 0.000 0.892 1048 L HN 0.396 nan 8.230 nan 0.000 0.431 1049 L N -1.000 120.276 121.223 0.088 0.000 2.013 1049 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 1049 L C 2.816 179.750 176.870 0.107 0.000 1.073 1049 L CA 1.536 56.425 54.840 0.082 0.000 0.753 1049 L CB -0.683 41.403 42.059 0.045 0.000 0.890 1049 L HN 0.249 nan 8.230 nan 0.000 0.432 1050 S N -0.465 115.288 115.700 0.087 0.000 2.399 1050 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 1050 S C 2.016 176.669 174.600 0.088 0.000 1.022 1050 S CA 1.082 59.328 58.200 0.077 0.000 0.983 1050 S CB -0.119 63.122 63.200 0.069 0.000 0.803 1050 S HN 0.453 nan 8.310 nan 0.000 0.480 1051 A N -0.924 121.973 122.820 0.128 0.000 2.172 1051 A HA 0.084 4.403 4.320 -0.000 0.000 0.216 1051 A C 1.167 178.748 177.584 -0.004 0.000 1.154 1051 A CA 0.950 53.043 52.037 0.093 0.000 0.701 1051 A CB -0.427 18.674 19.000 0.168 0.000 0.789 1051 A HN 0.693 nan 8.150 nan 0.000 0.465 1052 Y N -1.432 118.878 120.300 0.016 0.000 2.641 1052 Y HA 0.381 4.930 4.550 -0.000 0.000 0.248 1052 Y C 1.509 177.411 175.900 0.004 0.000 1.170 1052 Y CA -0.363 57.744 58.100 0.010 0.000 1.201 1052 Y CB 0.233 38.700 38.460 0.011 0.000 1.232 1052 Y HN 0.345 nan 8.280 nan 0.000 0.537 1053 G N 1.312 110.174 108.800 0.103 0.000 2.305 1053 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.287 1053 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.287 1053 G C 0.768 175.698 174.900 0.050 0.000 1.036 1053 G CA 0.813 45.946 45.100 0.055 0.000 0.887 1053 G HN 0.498 nan 8.290 nan 0.000 0.505 1054 L N -0.770 120.488 121.223 0.060 0.000 2.492 1054 L HA 0.406 4.746 4.340 -0.000 0.000 0.223 1054 L C 1.946 178.799 176.870 -0.028 0.000 1.132 1054 L CA 0.868 55.718 54.840 0.017 0.000 0.850 1054 L CB -0.383 41.685 42.059 0.015 0.000 0.966 1054 L HN 1.041 nan 8.230 nan 0.000 0.454 1055 G N 0.615 109.404 108.800 -0.019 0.000 2.317 1055 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.196 1055 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.196 1055 G C -1.700 173.172 174.900 -0.046 0.000 1.255 1055 G CA -0.130 44.943 45.100 -0.046 0.000 1.243 1055 G HN 0.348 nan 8.290 nan 0.000 0.535 1056 D N -1.416 118.935 120.400 -0.082 0.000 2.664 1056 D HA 0.570 5.210 4.640 -0.000 0.000 0.292 1056 D C 1.586 177.821 176.300 -0.109 0.000 1.214 1056 D CA -0.144 53.817 54.000 -0.064 0.000 0.932 1056 D CB 0.323 41.095 40.800 -0.048 0.000 1.420 1056 D HN 1.196 nan 8.370 nan 0.000 0.471 1057 I N -2.432 118.107 120.570 -0.052 0.000 2.394 1057 I HA 0.099 4.269 4.170 -0.000 0.000 0.251 1057 I C 1.853 177.881 176.117 -0.147 0.000 1.136 1057 I CA 1.380 62.669 61.300 -0.018 0.000 1.425 1057 I CB -0.688 37.283 38.000 -0.048 0.000 1.079 1057 I HN 0.446 nan 8.210 nan 0.000 0.425 1058 G N 1.797 110.519 108.800 -0.130 0.000 2.422 1058 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.218 1058 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.218 1058 G C 1.619 176.436 174.900 -0.139 0.000 1.140 1058 G CA 0.882 45.911 45.100 -0.119 0.000 0.775 1058 G HN 0.398 nan 8.290 nan 0.000 0.545 1059 L N 0.087 121.213 121.223 -0.161 0.000 2.044 1059 L HA 0.238 4.578 4.340 -0.000 0.000 0.205 1059 L C 2.535 179.235 176.870 -0.284 0.000 1.075 1059 L CA 1.318 56.054 54.840 -0.173 0.000 0.747 1059 L CB -0.212 41.759 42.059 -0.146 0.000 0.903 1059 L HN 0.131 nan 8.230 nan 0.000 0.435 1060 L N -1.686 119.226 121.223 -0.519 0.000 2.270 1060 L HA 0.017 4.357 4.340 -0.000 0.000 0.210 1060 L C 0.249 176.357 176.870 -1.269 0.000 1.104 1060 L CA 0.452 54.731 54.840 -0.934 0.000 0.804 1060 L CB -0.090 41.108 42.059 -1.434 0.000 0.937 1060 L HN 0.187 nan 8.230 nan 0.000 0.450 1061 F N 0.421 120.043 119.950 -0.547 0.000 2.597 1061 F HA 0.357 4.884 4.527 -0.000 0.000 0.336 1061 F C -2.180 173.401 175.800 -0.365 0.000 1.432 1061 F CA -2.617 54.896 58.000 -0.812 0.000 1.120 1061 F CB -0.254 37.836 39.000 -1.517 0.000 1.253 1061 F HN -0.128 nan 8.300 nan 0.000 0.546 1062 P HA 0.146 nan 4.420 nan 0.000 0.274 1062 P C -0.101 177.280 177.300 0.135 0.000 1.231 1062 P CA -0.208 62.916 63.100 0.040 0.000 0.790 1062 P CB 1.248 32.972 31.700 0.040 0.000 0.951 1063 D N -1.567 118.899 120.400 0.111 0.000 2.336 1063 D HA -0.062 4.577 4.640 -0.000 0.000 0.229 1063 D C 1.228 177.591 176.300 0.107 0.000 1.061 1063 D CA 0.285 54.369 54.000 0.140 0.000 0.875 1063 D CB -0.745 40.138 40.800 0.139 0.000 0.904 1063 D HN 0.323 nan 8.370 nan 0.000 0.525 1064 T N -3.376 111.233 114.554 0.092 0.000 3.055 1064 T HA -0.115 4.234 4.350 -0.000 0.000 0.265 1064 T C 0.684 175.419 174.700 0.059 0.000 1.111 1064 T CA 0.055 62.193 62.100 0.064 0.000 1.118 1064 T CB -0.034 68.863 68.868 0.049 0.000 0.909 1064 T HN 0.003 nan 8.240 nan 0.000 0.501 1065 D N 2.660 123.117 120.400 0.095 0.000 2.317 1065 D HA 0.235 4.874 4.640 -0.000 0.000 0.234 1065 D C -1.492 174.805 176.300 -0.004 0.000 1.112 1065 D CA -2.617 51.410 54.000 0.045 0.000 0.840 1065 D CB 2.087 42.956 40.800 0.115 0.000 1.078 1065 D HN -0.011 nan 8.370 nan 0.000 0.486 1066 P HA -0.147 nan 4.420 nan 0.000 0.218 1066 P C 1.207 178.440 177.300 -0.113 0.000 1.148 1066 P CA 0.806 63.873 63.100 -0.056 0.000 0.822 1066 P CB 0.492 32.152 31.700 -0.067 0.000 0.784 1067 R N -1.397 118.928 120.500 -0.292 0.000 2.120 1067 R HA -0.097 4.242 4.340 -0.000 0.000 0.234 1067 R C 2.200 178.309 176.300 -0.319 0.000 1.123 1067 R CA 1.689 57.479 56.100 -0.516 0.000 0.975 1067 R CB -0.442 29.232 30.300 -1.043 0.000 0.866 1067 R HN 0.374 nan 8.270 nan 0.000 0.446 1068 W N -0.250 121.153 121.300 0.171 0.000 2.842 1068 W HA 0.212 4.872 4.660 -0.000 0.000 0.267 1068 W C 0.623 177.309 176.519 0.278 0.000 1.219 1068 W CA -1.072 56.453 57.345 0.301 0.000 1.458 1068 W CB 0.287 29.904 29.460 0.262 0.000 1.006 1068 W HN -0.160 nan 8.180 nan 0.000 0.603 1069 R N 1.430 122.133 120.500 0.339 0.000 2.485 1069 R HA 0.143 4.482 4.340 -0.000 0.000 0.304 1069 R C 1.235 177.650 176.300 0.191 0.000 0.934 1069 R CA 1.541 57.778 56.100 0.228 0.000 1.102 1069 R CB -0.070 30.302 30.300 0.121 0.000 0.906 1069 R HN 0.329 nan 8.270 nan 0.000 0.407 1070 G N 2.728 111.640 108.800 0.186 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 -0.103 174.838 174.900 0.068 0.000 0.975 1070 G CA 0.344 45.505 45.100 0.103 0.000 0.642 1070 G HN 0.632 nan 8.290 nan 0.000 0.536 1071 E N 0.639 120.912 120.200 0.122 0.000 2.404 1071 E HA 0.273 4.623 4.350 -0.000 0.000 0.261 1071 E C 1.096 177.536 176.600 -0.266 0.000 1.074 1071 E CA -0.430 55.936 56.400 -0.058 0.000 0.917 1071 E CB 0.498 30.183 29.700 -0.025 0.000 0.965 1071 E HN 0.429 nan 8.360 nan 0.000 0.433 1072 R N 0.541 120.845 120.500 -0.326 0.000 2.756 1072 R HA 0.021 4.361 4.340 -0.000 0.000 0.264 1072 R C 1.256 177.179 176.300 -0.627 0.000 1.026 1072 R CA 0.065 55.925 56.100 -0.400 0.000 1.121 1072 R CB 0.354 30.461 30.300 -0.322 0.000 0.999 1072 R HN 0.446 nan 8.270 nan 0.000 0.449 1073 S N 1.310 116.734 115.700 -0.461 0.000 2.474 1073 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 1073 S C 1.577 175.928 174.600 -0.415 0.000 0.997 1073 S CA 1.054 58.993 58.200 -0.435 0.000 0.949 1073 S CB -0.084 63.091 63.200 -0.042 0.000 0.766 1073 S HN 0.667 nan 8.310 nan 0.000 0.517 1074 E N 1.196 121.196 120.200 -0.333 0.000 2.153 1074 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 1074 E C 1.716 178.153 176.600 -0.272 0.000 0.988 1074 E CA 1.039 57.301 56.400 -0.230 0.000 0.811 1074 E CB -0.070 29.530 29.700 -0.167 0.000 0.746 1074 E HN 0.278 nan 8.360 nan 0.000 0.466 1075 V N 0.582 120.249 119.914 -0.411 0.000 2.407 1075 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 1075 V C 1.893 177.784 176.094 -0.338 0.000 1.055 1075 V CA 1.716 63.827 62.300 -0.314 0.000 1.049 1075 V CB -0.590 31.067 31.823 -0.276 0.000 0.662 1075 V HN 0.328 nan 8.190 nan 0.000 0.455 1076 F N -0.706 118.946 119.950 -0.497 0.000 2.206 1076 F HA -0.004 4.522 4.527 -0.000 0.000 0.298 1076 F C 1.994 177.422 175.800 -0.620 0.000 1.090 1076 F CA 0.575 57.910 58.000 -1.109 0.000 1.323 1076 F CB -1.295 36.833 39.000 -1.454 0.000 1.028 1076 F HN 0.105 nan 8.300 nan 0.000 0.492 1077 L N 0.779 121.899 121.223 -0.173 0.000 1.989 1077 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 1077 L C 2.521 179.361 176.870 -0.051 0.000 1.071 1077 L CA 1.823 56.621 54.840 -0.070 0.000 0.749 1077 L CB -0.606 41.425 42.059 -0.048 0.000 0.890 1077 L HN -0.042 nan 8.230 nan 0.000 0.431 1078 R N -0.701 119.760 120.500 -0.065 0.000 2.091 1078 R HA -0.226 4.114 4.340 -0.000 0.000 0.238 1078 R C 2.280 178.590 176.300 0.016 0.000 1.136 1078 R CA 1.615 57.702 56.100 -0.021 0.000 0.959 1078 R CB -0.303 29.984 30.300 -0.021 0.000 0.856 1078 R HN 0.468 nan 8.270 nan 0.000 0.437 1079 E N 0.371 120.582 120.200 0.019 0.000 2.072 1079 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 1079 E C 1.740 178.415 176.600 0.124 0.000 0.985 1079 E CA 1.526 57.995 56.400 0.114 0.000 0.801 1079 E CB -0.161 29.644 29.700 0.175 0.000 0.750 1079 E HN 0.324 nan 8.360 nan 0.000 0.452 1080 A N 0.555 123.450 122.820 0.125 0.000 1.933 1080 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 1080 A C 2.327 179.930 177.584 0.031 0.000 1.175 1080 A CA 1.397 53.499 52.037 0.108 0.000 0.628 1080 A CB -0.753 18.320 19.000 0.122 0.000 0.814 1080 A HN 0.365 nan 8.150 nan 0.000 0.444 1081 L N -1.316 119.919 121.223 0.020 0.000 2.056 1081 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 1081 L C 2.834 179.693 176.870 -0.018 0.000 1.078 1081 L CA 1.508 56.346 54.840 -0.003 0.000 0.749 1081 L CB -0.373 41.687 42.059 0.003 0.000 0.901 1081 L HN 0.443 nan 8.230 nan 0.000 0.433 1082 R N 0.247 120.751 120.500 0.007 0.000 2.081 1082 R HA -0.171 4.168 4.340 -0.000 0.000 0.235 1082 R C 2.305 178.593 176.300 -0.019 0.000 1.131 1082 R CA 1.372 57.476 56.100 0.008 0.000 0.960 1082 R CB -0.194 30.133 30.300 0.045 0.000 0.856 1082 R HN 0.321 nan 8.270 nan 0.000 0.436 1083 L N 0.399 121.611 121.223 -0.018 0.000 2.017 1083 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 1083 L C 2.557 179.322 176.870 -0.175 0.000 1.073 1083 L CA 1.399 56.204 54.840 -0.059 0.000 0.745 1083 L CB -0.604 41.438 42.059 -0.029 0.000 0.894 1083 L HN 0.201 nan 8.230 nan 0.000 0.432 1084 V N -3.303 116.465 119.914 -0.244 0.000 2.591 1084 V HA -0.135 3.985 4.120 -0.000 0.000 0.249 1084 V C 2.016 177.860 176.094 -0.417 0.000 1.053 1084 V CA 1.227 63.191 62.300 -0.559 0.000 1.068 1084 V CB -0.601 30.908 31.823 -0.524 0.000 0.689 1084 V HN 0.399 nan 8.190 nan 0.000 0.462 1085 E N 1.305 121.392 120.200 -0.190 0.000 2.153 1085 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 1085 E C 2.272 178.819 176.600 -0.087 0.000 0.988 1085 E CA 1.351 57.689 56.400 -0.104 0.000 0.811 1085 E CB -0.343 29.328 29.700 -0.048 0.000 0.746 1085 E HN 0.736 nan 8.360 nan 0.000 0.466 1086 A N 0.801 123.566 122.820 -0.092 0.000 2.168 1086 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 1086 A C 1.723 179.273 177.584 -0.056 0.000 1.152 1086 A CA 0.649 52.654 52.037 -0.054 0.000 0.716 1086 A CB -0.070 18.909 19.000 -0.036 0.000 0.794 1086 A HN 0.044 nan 8.150 nan 0.000 0.465 1087 R N -1.437 118.990 120.500 -0.123 0.000 2.427 1087 R HA 0.253 4.593 4.340 -0.000 0.000 0.262 1087 R C 1.020 177.353 176.300 0.055 0.000 0.943 1087 R CA 0.500 56.567 56.100 -0.055 0.000 1.081 1087 R CB 0.171 30.369 30.300 -0.170 0.000 1.166 1087 R HN 0.598 nan 8.270 nan 0.000 0.534 1088 G N 0.636 109.442 108.800 0.010 0.000 2.157 1088 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.239 1088 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.239 1088 G C 0.285 175.244 174.900 0.098 0.000 0.982 1088 G CA -0.051 45.087 45.100 0.064 0.000 0.650 1088 G HN 0.479 nan 8.290 nan 0.000 0.527 1089 A N -0.233 122.625 122.820 0.063 0.000 2.520 1089 A HA 0.572 4.892 4.320 -0.000 0.000 0.235 1089 A C 0.583 178.210 177.584 0.072 0.000 1.065 1089 A CA 1.046 53.160 52.037 0.129 0.000 0.764 1089 A CB 0.278 19.275 19.000 -0.005 0.000 1.002 1089 A HN 0.472 nan 8.150 nan 0.000 0.502 1090 K N 1.677 122.131 120.400 0.089 0.000 2.592 1090 K HA 0.327 4.647 4.320 -0.000 0.000 0.212 1090 K C -0.900 175.736 176.600 0.059 0.000 1.013 1090 K CA -0.456 55.866 56.287 0.058 0.000 1.034 1090 K CB 0.821 33.351 32.500 0.051 0.000 1.292 1090 K HN 0.627 nan 8.250 nan 0.000 0.521 1091 L N 3.513 124.766 121.223 0.050 0.000 2.540 1091 L HA 0.016 4.356 4.340 -0.000 0.000 0.276 1091 L C 0.311 177.205 176.870 0.039 0.000 1.212 1091 L CA 0.524 55.394 54.840 0.050 0.000 0.893 1091 L CB 0.582 42.666 42.059 0.041 0.000 1.138 1091 L HN 0.665 nan 8.230 nan 0.000 0.491 1092 L N 3.112 124.359 121.223 0.040 0.000 2.600 1092 L HA 0.421 4.761 4.340 -0.000 0.000 0.213 1092 L C 0.091 176.978 176.870 0.027 0.000 1.045 1092 L CA 0.664 55.523 54.840 0.032 0.000 0.863 1092 L CB 0.065 42.144 42.059 0.033 0.000 1.189 1092 L HN 0.832 nan 8.230 nan 0.000 0.484 1093 Q N -0.472 119.346 119.800 0.031 0.000 2.391 1093 Q HA 0.693 5.033 4.340 -0.000 0.000 0.279 1093 Q C -1.957 174.062 176.000 0.032 0.000 1.028 1093 Q CA -0.285 55.535 55.803 0.027 0.000 0.836 1093 Q CB 2.206 30.959 28.738 0.024 0.000 1.414 1093 Q HN 0.224 nan 8.270 nan 0.000 0.397 1094 A N 1.746 124.582 122.820 0.027 0.000 2.398 1094 A HA 0.763 5.083 4.320 -0.000 0.000 0.301 1094 A C -1.393 176.206 177.584 0.025 0.000 1.041 1094 A CA -0.432 51.623 52.037 0.031 0.000 0.711 1094 A CB 2.156 21.174 19.000 0.030 0.000 1.240 1094 A HN 0.440 nan 8.150 nan 0.000 0.420 1095 S N 2.382 118.101 115.700 0.032 0.000 2.605 1095 S HA 0.760 5.230 4.470 -0.000 0.000 0.308 1095 S C -0.805 173.816 174.600 0.035 0.000 1.113 1095 S CA -0.532 57.684 58.200 0.026 0.000 1.049 1095 S CB 0.180 63.396 63.200 0.027 0.000 1.001 1095 S HN 1.440 nan 8.310 nan 0.000 0.480 1096 L N 2.283 123.520 121.223 0.024 0.000 2.415 1096 L HA 0.949 5.288 4.340 -0.000 0.000 0.256 1096 L C -1.708 175.182 176.870 0.033 0.000 1.010 1096 L CA -1.123 53.736 54.840 0.033 0.000 0.826 1096 L CB 1.930 44.009 42.059 0.033 0.000 1.405 1096 L HN 0.310 nan 8.230 nan 0.000 0.410 1097 V N 2.762 122.706 119.914 0.050 0.000 2.448 1097 V HA 0.478 4.598 4.120 -0.000 0.000 0.295 1097 V C -0.062 176.089 176.094 0.096 0.000 1.025 1097 V CA -0.361 61.978 62.300 0.065 0.000 0.859 1097 V CB 1.711 33.570 31.823 0.059 0.000 0.988 1097 V HN 0.587 nan 8.190 nan 0.000 0.431 1098 L N 4.169 125.489 121.223 0.162 0.000 2.296 1098 L HA 0.600 4.940 4.340 -0.000 0.000 0.286 1098 L C -0.088 176.874 176.870 0.152 0.000 1.023 1098 L CA -0.079 54.864 54.840 0.171 0.000 0.812 1098 L CB 1.920 44.128 42.059 0.249 0.000 1.223 1098 L HN 0.630 nan 8.230 nan 0.000 0.421 1099 T N 5.665 120.276 114.554 0.096 0.000 2.815 1099 T HA 0.704 5.053 4.350 -0.000 0.000 0.289 1099 T C -0.597 174.138 174.700 0.059 0.000 1.000 1099 T CA -0.453 61.694 62.100 0.078 0.000 0.958 1099 T CB 1.145 70.051 68.868 0.064 0.000 0.944 1099 T HN 0.521 nan 8.240 nan 0.000 0.442 1100 L N 0.423 121.674 121.223 0.047 0.000 2.643 1100 L HA 0.602 4.942 4.340 -0.000 0.000 0.256 1100 L C -0.892 175.990 176.870 0.020 0.000 0.931 1100 L CA -1.012 53.846 54.840 0.031 0.000 0.895 1100 L CB 1.742 43.806 42.059 0.009 0.000 1.430 1100 L HN 0.172 nan 8.230 nan 0.000 0.419 1101 D N 1.222 121.633 120.400 0.020 0.000 2.194 1101 D HA 0.039 4.679 4.640 -0.000 0.000 0.204 1101 D C 0.170 176.471 176.300 0.002 0.000 0.964 1101 D CA 1.270 55.280 54.000 0.016 0.000 0.846 1101 D CB 0.218 41.030 40.800 0.020 0.000 0.962 1101 D HN 0.635 nan 8.370 nan 0.000 0.490 1102 R N -0.072 120.422 120.500 -0.010 0.000 2.626 1102 R HA 0.551 4.891 4.340 -0.000 0.000 0.274 1102 R C -2.960 173.313 176.300 -0.045 0.000 1.031 1102 R CA -1.517 54.568 56.100 -0.024 0.000 0.898 1102 R CB 1.844 32.132 30.300 -0.020 0.000 1.222 1102 R HN -0.168 nan 8.270 nan 0.000 0.455 1103 P HA 0.247 nan 4.420 nan 0.000 0.301 1103 P C -0.995 176.273 177.300 -0.054 0.000 1.309 1103 P CA -0.718 62.352 63.100 -0.050 0.000 0.782 1103 P CB 0.661 32.327 31.700 -0.057 0.000 1.282 1104 K N 0.556 120.942 120.400 -0.024 0.000 2.401 1104 K HA 0.169 4.489 4.320 -0.000 0.000 0.278 1104 K C 0.910 177.486 176.600 -0.040 0.000 1.018 1104 K CA 0.118 56.391 56.287 -0.024 0.000 0.981 1104 K CB 0.005 32.505 32.500 0.000 0.000 0.933 1104 K HN 0.455 nan 8.250 nan 0.000 0.477 1105 L N 1.399 122.519 121.223 -0.172 0.000 2.609 1105 L HA 0.072 4.412 4.340 -0.000 0.000 0.230 1105 L C 2.047 178.786 176.870 -0.218 0.000 1.087 1105 L CA 0.372 54.991 54.840 -0.368 0.000 0.874 1105 L CB 0.037 41.410 42.059 -1.145 0.000 1.114 1105 L HN 0.857 nan 8.230 nan 0.000 0.488 1106 G N 2.270 111.065 108.800 -0.008 0.000 2.574 1106 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 1106 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 1106 G C -0.731 174.202 174.900 0.055 0.000 1.173 1106 G CA 0.984 46.178 45.100 0.157 0.000 0.772 1106 G HN 0.305 nan 8.290 nan 0.000 0.585 1107 P HA 0.021 nan 4.420 nan 0.000 0.230 1107 P C 0.453 177.531 177.300 -0.369 0.000 1.158 1107 P CA 0.962 63.915 63.100 -0.246 0.000 0.769 1107 P CB -0.042 31.424 31.700 -0.390 0.000 0.807 1108 H N -2.424 116.638 119.070 -0.012 0.000 2.594 1108 H HA 0.268 4.824 4.556 -0.000 0.000 0.279 1108 H C 1.945 177.316 175.328 0.072 0.000 1.042 1108 H CA -0.273 55.771 56.048 -0.007 0.000 1.177 1108 H CB -0.000 29.719 29.762 -0.072 0.000 1.524 1108 H HN -0.066 nan 8.280 nan 0.000 0.537 1109 R N 1.511 122.151 120.500 0.233 0.000 2.094 1109 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 1109 R C 2.163 178.581 176.300 0.197 0.000 1.137 1109 R CA 1.723 58.027 56.100 0.341 0.000 0.943 1109 R CB 0.063 30.537 30.300 0.289 0.000 0.850 1109 R HN 0.156 nan 8.270 nan 0.000 0.433 1110 K N -0.175 120.295 120.400 0.117 0.000 2.057 1110 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 1110 K C 1.894 178.541 176.600 0.080 0.000 1.049 1110 K CA 1.434 57.767 56.287 0.077 0.000 0.931 1110 K CB -0.149 32.379 32.500 0.046 0.000 0.714 1110 K HN 0.293 nan 8.250 nan 0.000 0.440 1111 A N 1.484 124.359 122.820 0.092 0.000 1.902 1111 A HA -0.130 4.189 4.320 -0.000 0.000 0.217 1111 A C 2.242 179.879 177.584 0.090 0.000 1.181 1111 A CA 1.232 53.320 52.037 0.085 0.000 0.623 1111 A CB -0.557 18.502 19.000 0.100 0.000 0.818 1111 A HN 0.301 nan 8.150 nan 0.000 0.443 1112 L N -0.598 120.701 121.223 0.126 0.000 2.046 1112 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 1112 L C 2.508 179.441 176.870 0.105 0.000 1.077 1112 L CA 1.091 56.007 54.840 0.126 0.000 0.747 1112 L CB -0.460 41.720 42.059 0.202 0.000 0.896 1112 L HN 0.255 nan 8.230 nan 0.000 0.432 1113 V N -0.583 119.394 119.914 0.105 0.000 2.453 1113 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 1113 V C 2.027 178.149 176.094 0.046 0.000 1.048 1113 V CA 1.622 63.961 62.300 0.065 0.000 1.049 1113 V CB -0.522 31.329 31.823 0.047 0.000 0.672 1113 V HN 0.401 nan 8.190 nan 0.000 0.457 1114 D N -0.144 120.284 120.400 0.046 0.000 2.117 1114 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 1114 D C 2.405 178.723 176.300 0.030 0.000 0.987 1114 D CA 1.745 55.765 54.000 0.034 0.000 0.829 1114 D CB -0.303 40.517 40.800 0.033 0.000 0.961 1114 D HN 0.393 nan 8.370 nan 0.000 0.460 1115 S N -0.241 115.481 115.700 0.037 0.000 2.356 1115 S HA -0.082 4.387 4.470 -0.000 0.000 0.223 1115 S C 2.092 176.705 174.600 0.022 0.000 1.032 1115 S CA 0.691 58.907 58.200 0.027 0.000 1.005 1115 S CB -0.282 62.935 63.200 0.029 0.000 0.867 1115 S HN 0.180 nan 8.310 nan 0.000 0.449 1116 L N 1.005 122.245 121.223 0.029 0.000 2.083 1116 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 1116 L C 2.840 179.722 176.870 0.019 0.000 1.083 1116 L CA 1.430 56.285 54.840 0.024 0.000 0.752 1116 L CB -0.707 41.372 42.059 0.033 0.000 0.899 1116 L HN 0.404 nan 8.230 nan 0.000 0.433 1117 S N 0.075 115.787 115.700 0.020 0.000 2.382 1117 S HA -0.244 4.226 4.470 -0.000 0.000 0.228 1117 S C 2.193 176.801 174.600 0.013 0.000 1.027 1117 S CA 1.560 59.770 58.200 0.016 0.000 0.991 1117 S CB -0.132 63.078 63.200 0.016 0.000 0.823 1117 S HN 0.418 nan 8.310 nan 0.000 0.469 1118 R N -0.589 119.918 120.500 0.012 0.000 2.100 1118 R HA 0.109 4.449 4.340 -0.000 0.000 0.220 1118 R C 1.964 178.267 176.300 0.004 0.000 1.091 1118 R CA 0.895 57.000 56.100 0.008 0.000 0.986 1118 R CB -0.312 29.993 30.300 0.007 0.000 0.888 1118 R HN 0.377 nan 8.270 nan 0.000 0.444 1119 L N 0.533 121.758 121.223 0.002 0.000 2.109 1119 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 1119 L C 1.849 178.719 176.870 0.000 0.000 1.086 1119 L CA 1.162 56.000 54.840 -0.004 0.000 0.760 1119 L CB -0.317 41.737 42.059 -0.009 0.000 0.910 1119 L HN 0.212 nan 8.230 nan 0.000 0.437 1120 L N -1.026 120.201 121.223 0.007 0.000 2.529 1120 L HA 0.173 4.513 4.340 -0.000 0.000 0.223 1120 L C 0.869 177.746 176.870 0.012 0.000 1.113 1120 L CA 0.490 55.336 54.840 0.011 0.000 0.861 1120 L CB -0.290 41.779 42.059 0.016 0.000 1.012 1120 L HN 0.244 nan 8.230 nan 0.000 0.461 1121 R N -0.174 120.332 120.500 0.010 0.000 3.423 1121 R HA -0.161 4.178 4.340 -0.000 0.000 0.271 1121 R C -0.705 175.603 176.300 0.012 0.000 1.093 1121 R CA 0.333 56.439 56.100 0.010 0.000 0.730 1121 R CB -2.299 28.007 30.300 0.009 0.000 1.190 1121 R HN 0.238 nan 8.270 nan 0.000 0.437 1122 L N 0.931 122.162 121.223 0.013 0.000 2.342 1122 L HA 0.576 4.916 4.340 -0.000 0.000 0.271 1122 L C -1.736 175.141 176.870 0.012 0.000 1.008 1122 L CA -2.290 52.559 54.840 0.014 0.000 0.818 1122 L CB 1.665 43.733 42.059 0.016 0.000 1.296 1122 L HN -0.165 nan 8.230 nan 0.000 0.427 1123 P HA 0.039 nan 4.420 nan 0.000 0.270 1123 P C -0.479 176.826 177.300 0.009 0.000 1.223 1123 P CA -0.237 62.869 63.100 0.009 0.000 0.785 1123 P CB 0.654 32.359 31.700 0.008 0.000 0.923 1124 Q N 0.703 120.508 119.800 0.008 0.000 2.436 1124 Q HA -0.101 4.239 4.340 -0.000 0.000 0.209 1124 Q C 1.175 177.177 176.000 0.002 0.000 0.965 1124 Q CA 1.007 56.814 55.803 0.007 0.000 0.910 1124 Q CB -0.162 28.581 28.738 0.008 0.000 0.980 1124 Q HN 0.615 nan 8.270 nan 0.000 0.491 1125 D N -0.189 120.212 120.400 0.002 0.000 2.349 1125 D HA -0.102 4.538 4.640 -0.000 0.000 0.224 1125 D C 1.304 177.604 176.300 0.000 0.000 1.029 1125 D CA 0.258 54.257 54.000 -0.001 0.000 0.879 1125 D CB 0.107 40.907 40.800 -0.000 0.000 0.906 1125 D HN 0.049 nan 8.370 nan 0.000 0.528 1126 R N 0.267 120.770 120.500 0.004 0.000 2.362 1126 R HA 0.233 4.573 4.340 -0.000 0.000 0.227 1126 R C 0.342 176.647 176.300 0.008 0.000 0.905 1126 R CA -0.207 55.898 56.100 0.007 0.000 1.067 1126 R CB 0.846 31.153 30.300 0.011 0.000 1.078 1126 R HN 0.220 nan 8.270 nan 0.000 0.516 1127 I N 1.245 121.818 120.570 0.004 0.000 2.291 1127 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 1127 I C 0.563 176.674 176.117 -0.010 0.000 1.050 1127 I CA -0.231 61.072 61.300 0.004 0.000 1.245 1127 I CB 1.037 39.042 38.000 0.008 0.000 1.405 1127 I HN -0.068 nan 8.210 nan 0.000 0.478 1128 G N 7.427 116.220 108.800 -0.012 0.000 2.800 1128 G HA2 0.482 4.442 3.960 -0.000 0.000 0.340 1128 G HA3 0.482 4.442 3.960 -0.000 0.000 0.340 1128 G C -0.932 173.939 174.900 -0.048 0.000 1.089 1128 G CA -0.273 44.809 45.100 -0.030 0.000 1.144 1128 G HN 0.443 nan 8.290 nan 0.000 0.461 1129 L N 3.298 124.464 121.223 -0.095 0.000 2.313 1129 L HA 0.825 5.165 4.340 -0.000 0.000 0.283 1129 L C 0.237 176.915 176.870 -0.320 0.000 1.013 1129 L CA -0.353 54.405 54.840 -0.137 0.000 0.816 1129 L CB 1.944 43.949 42.059 -0.090 0.000 1.236 1129 L HN 0.392 nan 8.230 nan 0.000 0.419 1130 T N 1.036 115.432 114.554 -0.263 0.000 2.907 1130 T HA 0.716 5.066 4.350 -0.000 0.000 0.292 1130 T C -0.660 173.915 174.700 -0.208 0.000 1.043 1130 T CA -0.520 61.371 62.100 -0.347 0.000 1.003 1130 T CB 1.169 69.953 68.868 -0.140 0.000 1.084 1130 T HN 0.220 nan 8.240 nan 0.000 0.483 1131 F N 1.049 121.013 119.950 0.023 0.000 2.469 1131 F HA 0.811 5.338 4.527 -0.000 0.000 0.332 1131 F C 0.367 176.181 175.800 0.022 0.000 1.103 1131 F CA -1.321 56.693 58.000 0.024 0.000 0.979 1131 F CB 1.762 40.779 39.000 0.027 0.000 1.137 1131 F HN 0.320 nan 8.300 nan 0.000 0.463 1132 K N 0.749 121.284 120.400 0.224 0.000 2.477 1132 K HA 0.547 4.866 4.320 -0.000 0.000 0.255 1132 K C -0.427 176.231 176.600 0.096 0.000 0.952 1132 K CA -0.685 55.678 56.287 0.126 0.000 0.826 1132 K CB 2.147 34.701 32.500 0.090 0.000 1.331 1132 K HN 0.741 nan 8.250 nan 0.000 0.437 1133 T N -2.586 112.010 114.554 0.070 0.000 2.927 1133 T HA 0.281 4.631 4.350 -0.000 0.000 0.281 1133 T C 0.848 175.574 174.700 0.044 0.000 0.998 1133 T CA -0.560 61.570 62.100 0.050 0.000 1.019 1133 T CB 1.211 70.103 68.868 0.040 0.000 1.061 1133 T HN 0.395 nan 8.240 nan 0.000 0.518 1134 S N -0.368 115.355 115.700 0.038 0.000 2.582 1134 S HA 0.113 4.583 4.470 -0.000 0.000 0.234 1134 S C 0.467 175.083 174.600 0.026 0.000 0.961 1134 S CA -0.376 57.844 58.200 0.033 0.000 0.953 1134 S CB -0.814 62.407 63.200 0.035 0.000 0.800 1134 S HN 0.759 nan 8.310 nan 0.000 0.471 1135 E N 0.379 120.594 120.200 0.026 0.000 2.494 1135 E HA -0.255 4.095 4.350 -0.000 0.000 0.249 1135 E C 0.978 177.590 176.600 0.019 0.000 1.184 1135 E CA 0.871 57.283 56.400 0.021 0.000 0.727 1135 E CB -2.080 27.631 29.700 0.018 0.000 1.281 1135 E HN 1.220 nan 8.360 nan 0.000 0.405 1136 G N -0.673 108.139 108.800 0.022 0.000 2.179 1136 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.260 1136 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.260 1136 G C 0.665 175.577 174.900 0.020 0.000 0.977 1136 G CA 0.529 45.641 45.100 0.021 0.000 0.641 1136 G HN 0.314 nan 8.290 nan 0.000 0.533 1137 L N 0.591 121.825 121.223 0.018 0.000 2.095 1137 L HA 0.681 5.021 4.340 -0.000 0.000 0.204 1137 L C 1.868 178.744 176.870 0.010 0.000 1.080 1137 L CA 2.753 57.600 54.840 0.010 0.000 0.759 1137 L CB -0.180 41.883 42.059 0.006 0.000 0.914 1137 L HN 1.006 nan 8.230 nan 0.000 0.439 1138 A N -0.370 122.464 122.820 0.024 0.000 3.030 1138 A HA 0.548 4.868 4.320 -0.000 0.000 0.335 1138 A C -2.064 175.574 177.584 0.091 0.000 1.089 1138 A CA -0.689 51.375 52.037 0.045 0.000 0.807 1138 A CB 0.029 19.034 19.000 0.008 0.000 1.099 1138 A HN 0.233 nan 8.150 nan 0.000 0.474 1139 P HA 0.043 nan 4.420 nan 0.000 0.240 1139 P C 0.595 177.937 177.300 0.070 0.000 1.190 1139 P CA 0.677 63.816 63.100 0.066 0.000 0.781 1139 P CB 0.557 32.284 31.700 0.045 0.000 0.931 1140 S N -1.088 114.684 115.700 0.120 0.000 2.602 1140 S HA 0.180 4.650 4.470 -0.000 0.000 0.240 1140 S C 0.245 174.781 174.600 -0.107 0.000 0.992 1140 S CA -0.345 57.874 58.200 0.032 0.000 0.971 1140 S CB -0.244 62.971 63.200 0.025 0.000 0.855 1140 S HN 0.290 nan 8.310 nan 0.000 0.481 1141 H N -0.079 119.001 119.070 0.017 0.000 2.851 1141 H HA 0.483 5.039 4.556 -0.000 0.000 0.372 1141 H C -1.159 174.183 175.328 0.023 0.000 1.158 1141 H CA -0.523 55.540 56.048 0.025 0.000 1.159 1141 H CB 2.113 31.885 29.762 0.017 0.000 1.757 1141 H HN 0.069 nan 8.280 nan 0.000 0.546 1142 V N 2.409 122.407 119.914 0.140 0.000 2.547 1142 V HA 0.329 4.449 4.120 -0.000 0.000 0.299 1142 V C -0.922 175.232 176.094 0.099 0.000 1.040 1142 V CA -0.276 62.083 62.300 0.098 0.000 0.913 1142 V CB 1.777 33.641 31.823 0.067 0.000 0.992 1142 V HN 0.767 nan 8.190 nan 0.000 0.449 1143 Q N 4.110 123.951 119.800 0.068 0.000 2.394 1143 Q HA 0.859 5.199 4.340 -0.000 0.000 0.273 1143 Q C -1.064 174.960 176.000 0.039 0.000 1.089 1143 Q CA -0.658 55.168 55.803 0.039 0.000 0.812 1143 Q CB 2.389 31.145 28.738 0.031 0.000 1.353 1143 Q HN 1.026 nan 8.270 nan 0.000 0.438 1144 A N 2.116 124.946 122.820 0.017 0.000 2.427 1144 A HA 0.780 5.100 4.320 -0.000 0.000 0.298 1144 A C -1.257 176.311 177.584 -0.025 0.000 1.036 1144 A CA -0.630 51.418 52.037 0.017 0.000 0.701 1144 A CB 1.374 20.389 19.000 0.025 0.000 1.250 1144 A HN 0.707 nan 8.150 nan 0.000 0.412 1145 R N 0.642 121.131 120.500 -0.018 0.000 2.538 1145 R HA 0.732 5.072 4.340 -0.000 0.000 0.292 1145 R C -0.809 175.463 176.300 -0.046 0.000 1.008 1145 R CA -0.315 55.739 56.100 -0.077 0.000 0.896 1145 R CB 2.425 32.747 30.300 0.038 0.000 1.187 1145 R HN 1.030 nan 8.270 nan 0.000 0.440 1146 A N 2.436 125.167 122.820 -0.148 0.000 2.449 1146 A HA 0.692 5.012 4.320 -0.000 0.000 0.302 1146 A C -1.116 176.481 177.584 0.022 0.000 1.048 1146 A CA -0.651 51.364 52.037 -0.037 0.000 0.708 1146 A CB 1.727 20.703 19.000 -0.039 0.000 1.274 1146 A HN 0.378 nan 8.150 nan 0.000 0.410 1147 V N 2.110 122.087 119.914 0.105 0.000 2.513 1147 V HA 0.669 4.789 4.120 -0.000 0.000 0.299 1147 V C 0.060 176.205 176.094 0.084 0.000 1.035 1147 V CA -0.524 61.862 62.300 0.144 0.000 0.889 1147 V CB 1.429 33.343 31.823 0.152 0.000 0.988 1147 V HN 1.118 nan 8.190 nan 0.000 0.440 1148 V N 3.040 123.005 119.914 0.084 0.000 2.715 1148 V HA 0.852 4.972 4.120 -0.000 0.000 0.310 1148 V C -0.961 175.173 176.094 0.067 0.000 1.054 1148 V CA -0.962 61.379 62.300 0.068 0.000 0.928 1148 V CB 1.871 33.736 31.823 0.070 0.000 1.007 1148 V HN 0.673 nan 8.190 nan 0.000 0.437 1149 L N 3.883 125.140 121.223 0.057 0.000 2.381 1149 L HA 0.849 5.189 4.340 -0.000 0.000 0.274 1149 L C -1.067 175.836 176.870 0.055 0.000 0.988 1149 L CA -0.105 54.764 54.840 0.049 0.000 0.824 1149 L CB 1.527 43.608 42.059 0.036 0.000 1.263 1149 L HN 0.804 nan 8.230 nan 0.000 0.410 1150 L N 3.673 124.933 121.223 0.062 0.000 2.309 1150 L HA 0.787 5.126 4.340 -0.000 0.000 0.261 1150 L C -0.617 176.291 176.870 0.064 0.000 1.021 1150 L CA -0.519 54.369 54.840 0.081 0.000 0.823 1150 L CB 1.832 43.978 42.059 0.146 0.000 1.366 1150 L HN 0.665 nan 8.230 nan 0.000 0.423 1151 D N 0.000 120.442 120.400 0.070 0.000 6.856 1151 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1151 D CA 0.000 54.036 54.000 0.060 0.000 0.868 1151 D CB 0.000 40.836 40.800 0.060 0.000 0.688 1151 D HN 0.000 nan 8.370 nan 0.000 0.683