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 1iv2_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 0.000 176.280 176.300 -0.034 0.000 0.893 1002 R CA 0.000 56.051 56.100 -0.081 0.000 0.921 1002 R CB 0.000 30.188 30.300 -0.186 0.000 0.687 1003 I N -0.033 120.516 120.570 -0.034 0.000 2.828 1003 I HA 0.804 4.974 4.170 -0.000 0.000 0.302 1003 I C -0.839 175.293 176.117 0.025 0.000 1.101 1003 I CA -0.516 60.789 61.300 0.009 0.000 1.031 1003 I CB 2.520 40.529 38.000 0.015 0.000 1.231 1003 I HN 0.744 nan 8.210 nan 0.000 0.427 1004 G N 4.110 112.952 108.800 0.069 0.000 2.682 1004 G HA2 0.521 4.481 3.960 -0.000 0.000 0.300 1004 G HA3 0.521 4.481 3.960 -0.000 0.000 0.300 1004 G C -2.508 172.488 174.900 0.161 0.000 1.391 1004 G CA -0.336 44.820 45.100 0.094 0.000 0.990 1004 G HN 0.518 nan 8.290 nan 0.000 0.501 1005 Y N 0.709 121.019 120.300 0.017 0.000 2.425 1005 Y HA 0.734 5.283 4.550 -0.000 0.000 0.344 1005 Y C 0.094 176.009 175.900 0.025 0.000 0.969 1005 Y CA -0.532 57.579 58.100 0.018 0.000 1.052 1005 Y CB 2.442 40.908 38.460 0.010 0.000 1.215 1005 Y HN 0.871 nan 8.280 nan 0.000 0.451 1006 G N 4.174 112.600 108.800 -0.624 0.000 2.718 1006 G HA2 0.595 4.555 3.960 -0.000 0.000 0.295 1006 G HA3 0.595 4.555 3.960 -0.000 0.000 0.295 1006 G C -1.920 172.680 174.900 -0.501 0.000 1.421 1006 G CA -0.884 43.976 45.100 -0.399 0.000 0.902 1006 G HN 0.590 nan 8.290 nan 0.000 0.501 1007 E N -0.395 119.640 120.200 -0.275 0.000 2.416 1007 E HA 0.599 4.949 4.350 -0.000 0.000 0.273 1007 E C -1.761 174.799 176.600 -0.067 0.000 0.935 1007 E CA -0.784 55.507 56.400 -0.182 0.000 0.784 1007 E CB 3.111 32.731 29.700 -0.132 0.000 1.301 1007 E HN 0.421 nan 8.360 nan 0.000 0.454 1008 D N -0.066 120.313 120.400 -0.035 0.000 2.663 1008 D HA 0.373 5.012 4.640 -0.000 0.000 0.233 1008 D C -1.856 174.424 176.300 -0.034 0.000 1.240 1008 D CA -0.236 53.758 54.000 -0.010 0.000 0.774 1008 D CB 1.845 42.704 40.800 0.098 0.000 1.443 1008 D HN 0.368 nan 8.370 nan 0.000 0.441 1009 S N 1.715 117.337 115.700 -0.130 0.000 2.556 1009 S HA 0.735 5.205 4.470 -0.000 0.000 0.271 1009 S C -1.666 172.743 174.600 -0.319 0.000 1.135 1009 S CA -0.684 57.461 58.200 -0.092 0.000 0.858 1009 S CB 1.770 64.951 63.200 -0.031 0.000 1.114 1009 S HN 0.463 nan 8.310 nan 0.000 0.468 1010 H N 0.669 119.823 119.070 0.139 0.000 2.974 1010 H HA 0.444 5.000 4.556 -0.000 0.000 0.366 1010 H C -0.555 174.759 175.328 -0.025 0.000 1.155 1010 H CA -0.614 55.480 56.048 0.076 0.000 1.186 1010 H CB 1.916 31.692 29.762 0.023 0.000 1.799 1010 H HN 0.679 nan 8.280 nan 0.000 0.541 1011 R N 1.654 122.122 120.500 -0.052 0.000 2.643 1011 R HA 0.274 4.614 4.340 -0.000 0.000 0.270 1011 R C -0.362 175.822 176.300 -0.193 0.000 1.061 1011 R CA -0.273 55.568 56.100 -0.431 0.000 1.107 1011 R CB 0.514 30.622 30.300 -0.321 0.000 0.999 1011 R HN 0.350 nan 8.270 nan 0.000 0.460 1012 L N 2.664 123.756 121.223 -0.219 0.000 2.317 1012 L HA 0.441 4.781 4.340 -0.000 0.000 0.281 1012 L C -0.345 176.467 176.870 -0.097 0.000 1.024 1012 L CA -0.576 54.197 54.840 -0.111 0.000 0.810 1012 L CB 1.759 43.771 42.059 -0.080 0.000 1.240 1012 L HN 0.504 nan 8.230 nan 0.000 0.427 1013 E N 0.988 121.147 120.200 -0.069 0.000 2.288 1013 E HA 0.369 4.719 4.350 -0.000 0.000 0.268 1013 E C -1.102 175.471 176.600 -0.046 0.000 0.885 1013 E CA -0.846 55.523 56.400 -0.052 0.000 0.767 1013 E CB 1.898 31.573 29.700 -0.041 0.000 1.220 1013 E HN 0.337 nan 8.360 nan 0.000 0.427 1014 E N 0.148 120.325 120.200 -0.037 0.000 2.413 1014 E HA 0.362 4.712 4.350 -0.000 0.000 0.263 1014 E C 0.798 177.377 176.600 -0.035 0.000 1.015 1014 E CA 1.631 58.010 56.400 -0.035 0.000 0.916 1014 E CB 0.403 30.087 29.700 -0.026 0.000 0.947 1014 E HN 0.661 nan 8.360 nan 0.000 0.440 1015 G N 3.199 111.975 108.800 -0.040 0.000 2.162 1015 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 1015 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 1015 G C 0.058 174.933 174.900 -0.042 0.000 0.976 1015 G CA 0.430 45.508 45.100 -0.038 0.000 0.655 1015 G HN 0.444 nan 8.290 nan 0.000 0.533 1016 R N 0.692 121.160 120.500 -0.054 0.000 2.668 1016 R HA 0.513 4.852 4.340 -0.000 0.000 0.279 1016 R C -2.389 173.846 176.300 -0.108 0.000 0.976 1016 R CA -1.812 54.255 56.100 -0.056 0.000 0.978 1016 R CB 1.561 31.837 30.300 -0.041 0.000 1.133 1016 R HN 0.119 nan 8.270 nan 0.000 0.484 1017 P HA 0.051 nan 4.420 nan 0.000 0.275 1017 P C -0.990 176.040 177.300 -0.449 0.000 1.227 1017 P CA -0.424 62.484 63.100 -0.320 0.000 0.781 1017 P CB 0.757 32.243 31.700 -0.357 0.000 0.906 1018 L N 4.899 125.817 121.223 -0.510 0.000 2.265 1018 L HA 0.388 4.727 4.340 -0.000 0.000 0.289 1018 L C -1.214 175.316 176.870 -0.565 0.000 1.033 1018 L CA -0.642 53.953 54.840 -0.409 0.000 0.814 1018 L CB -0.099 41.803 42.059 -0.261 0.000 1.203 1018 L HN 0.188 nan 8.230 nan 0.000 0.423 1019 Y N 5.954 126.182 120.300 -0.121 0.000 2.328 1019 Y HA 0.695 5.245 4.550 -0.000 0.000 0.337 1019 Y C -0.497 175.328 175.900 -0.126 0.000 0.966 1019 Y CA -0.639 57.386 58.100 -0.125 0.000 1.136 1019 Y CB 1.423 39.808 38.460 -0.125 0.000 1.170 1019 Y HN 0.421 nan 8.280 nan 0.000 0.470 1020 L N 2.283 123.516 121.223 0.017 0.000 2.464 1020 L HA 0.351 4.691 4.340 -0.000 0.000 0.266 1020 L C -0.264 176.607 176.870 0.003 0.000 0.965 1020 L CA -0.932 53.900 54.840 -0.012 0.000 0.833 1020 L CB 2.144 44.172 42.059 -0.052 0.000 1.296 1020 L HN 0.895 nan 8.230 nan 0.000 0.405 1021 C N 2.511 121.816 119.300 0.009 0.000 4.259 1021 C HA -0.145 4.315 4.460 -0.000 0.000 0.294 1021 C C 1.490 176.482 174.990 0.003 0.000 1.459 1021 C CA 0.802 59.830 59.018 0.016 0.000 2.016 1021 C CB -2.464 25.303 27.740 0.045 0.000 1.274 1021 C HN 1.387 nan 8.230 nan 0.000 0.792 1022 G N -1.532 107.263 108.800 -0.008 0.000 2.175 1022 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 1022 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 1022 G C -0.153 174.757 174.900 0.015 0.000 0.982 1022 G CA 0.320 45.407 45.100 -0.022 0.000 0.641 1022 G HN 0.770 nan 8.290 nan 0.000 0.527 1023 L N 0.831 122.078 121.223 0.039 0.000 2.330 1023 L HA 0.679 5.018 4.340 -0.000 0.000 0.271 1023 L C 0.511 177.422 176.870 0.069 0.000 1.013 1023 L CA -1.314 53.552 54.840 0.043 0.000 0.816 1023 L CB 1.704 43.761 42.059 -0.004 0.000 1.287 1023 L HN 0.037 nan 8.230 nan 0.000 0.435 1024 L N 4.011 125.265 121.223 0.052 0.000 2.319 1024 L HA 0.358 4.698 4.340 -0.000 0.000 0.280 1024 L C -0.630 176.115 176.870 -0.208 0.000 1.099 1024 L CA 0.095 54.870 54.840 -0.109 0.000 0.828 1024 L CB 0.769 42.798 42.059 -0.051 0.000 1.150 1024 L HN 0.426 nan 8.230 nan 0.000 0.442 1025 I N 7.245 127.627 120.570 -0.313 0.000 2.362 1025 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 1025 I C -2.100 173.827 176.117 -0.318 0.000 0.994 1025 I CA -2.306 58.751 61.300 -0.405 0.000 1.158 1025 I CB 1.451 39.176 38.000 -0.458 0.000 1.315 1025 I HN 0.379 nan 8.210 nan 0.000 0.451 1026 P HA 0.114 nan 4.420 nan 0.000 0.264 1026 P C -0.292 176.937 177.300 -0.118 0.000 1.193 1026 P CA 0.396 63.415 63.100 -0.134 0.000 0.763 1026 P CB 0.686 32.361 31.700 -0.043 0.000 0.810 1027 S N 3.070 118.704 115.700 -0.110 0.000 2.558 1027 S HA 0.408 4.878 4.470 -0.000 0.000 0.277 1027 S C -2.247 172.304 174.600 -0.082 0.000 1.143 1027 S CA -0.938 57.204 58.200 -0.097 0.000 0.865 1027 S CB 0.887 64.007 63.200 -0.134 0.000 1.102 1027 S HN 0.241 nan 8.310 nan 0.000 0.454 1028 P HA 0.135 nan 4.420 nan 0.000 0.233 1028 P C 0.330 177.596 177.300 -0.057 0.000 1.167 1028 P CA 0.670 63.739 63.100 -0.051 0.000 0.770 1028 P CB -0.222 31.456 31.700 -0.038 0.000 0.837 1029 V N -4.271 115.601 119.914 -0.071 0.000 3.007 1029 V HA 0.972 5.092 4.120 -0.000 0.000 0.311 1029 V C -0.428 175.610 176.094 -0.094 0.000 1.120 1029 V CA -0.608 61.649 62.300 -0.071 0.000 0.980 1029 V CB 1.710 33.498 31.823 -0.059 0.000 1.033 1029 V HN 0.146 nan 8.190 nan 0.000 0.429 1030 G N 0.320 109.068 108.800 -0.087 0.000 2.684 1030 G HA2 0.825 4.785 3.960 -0.000 0.000 0.290 1030 G HA3 0.825 4.785 3.960 -0.000 0.000 0.290 1030 G C -0.558 174.299 174.900 -0.071 0.000 1.425 1030 G CA -0.419 44.621 45.100 -0.100 0.000 0.822 1030 G HN 1.620 nan 8.290 nan 0.000 0.482 1031 A N -0.527 122.255 122.820 -0.064 0.000 2.498 1031 A HA 0.495 4.815 4.320 -0.000 0.000 0.239 1031 A C -0.065 177.497 177.584 -0.038 0.000 1.068 1031 A CA -0.001 52.005 52.037 -0.053 0.000 0.766 1031 A CB 0.580 19.510 19.000 -0.116 0.000 1.003 1031 A HN 1.535 nan 8.150 nan 0.000 0.497 1032 L N 2.637 123.844 121.223 -0.026 0.000 2.321 1032 L HA 0.701 5.041 4.340 -0.000 0.000 0.272 1032 L C -0.003 176.867 176.870 0.001 0.000 1.050 1032 L CA 0.536 55.369 54.840 -0.011 0.000 0.893 1032 L CB 0.334 42.379 42.059 -0.022 0.000 1.272 1032 L HN 0.942 nan 8.230 nan 0.000 0.435 1033 A N 2.143 124.958 122.820 -0.007 0.000 2.606 1033 A HA 0.505 4.825 4.320 -0.000 0.000 0.293 1033 A C -0.148 177.481 177.584 0.075 0.000 1.082 1033 A CA -0.592 51.434 52.037 -0.019 0.000 0.685 1033 A CB 0.771 19.689 19.000 -0.137 0.000 1.284 1033 A HN 0.599 nan 8.150 nan 0.000 0.408 1034 H N 0.524 119.641 119.070 0.079 0.000 2.524 1034 H HA 0.048 4.604 4.556 -0.000 0.000 0.282 1034 H C 1.610 176.986 175.328 0.080 0.000 1.016 1034 H CA 1.239 57.331 56.048 0.073 0.000 1.270 1034 H CB -0.072 29.737 29.762 0.078 0.000 1.394 1034 H HN 0.708 nan 8.280 nan 0.000 0.568 1035 S N 0.552 116.367 115.700 0.191 0.000 2.690 1035 S HA 0.071 4.541 4.470 -0.000 0.000 0.285 1035 S C 1.139 175.768 174.600 0.049 0.000 1.135 1035 S CA -0.209 58.094 58.200 0.170 0.000 1.020 1035 S CB 1.307 64.688 63.200 0.300 0.000 1.159 1035 S HN 0.236 nan 8.310 nan 0.000 0.534 1036 D N -1.178 119.223 120.400 0.002 0.000 2.363 1036 D HA 0.145 4.784 4.640 -0.000 0.000 0.220 1036 D C 1.367 177.601 176.300 -0.109 0.000 0.994 1036 D CA 0.755 54.705 54.000 -0.084 0.000 0.890 1036 D CB -1.084 39.527 40.800 -0.316 0.000 0.906 1036 D HN 1.232 nan 8.370 nan 0.000 0.530 1037 G N 0.634 109.245 108.800 -0.316 0.000 2.179 1037 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 1037 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 1037 G C -0.112 174.513 174.900 -0.459 0.000 1.010 1037 G CA 0.194 44.842 45.100 -0.753 0.000 0.736 1037 G HN 0.541 nan 8.290 nan 0.000 0.513 1038 D N 0.717 120.854 120.400 -0.439 0.000 2.441 1038 D HA 0.510 5.149 4.640 -0.000 0.000 0.243 1038 D C 1.662 177.742 176.300 -0.366 0.000 1.257 1038 D CA 0.575 54.405 54.000 -0.284 0.000 1.027 1038 D CB 0.275 40.959 40.800 -0.192 0.000 1.084 1038 D HN 0.418 nan 8.370 nan 0.000 0.514 1039 A N 3.824 126.573 122.820 -0.119 0.000 1.940 1039 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 1039 A C 2.163 179.752 177.584 0.007 0.000 1.176 1039 A CA 1.754 53.799 52.037 0.015 0.000 0.631 1039 A CB -0.307 18.753 19.000 0.101 0.000 0.814 1039 A HN 0.593 nan 8.150 nan 0.000 0.446 1040 A N -0.744 122.074 122.820 -0.004 0.000 1.898 1040 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 1040 A C 2.223 179.822 177.584 0.025 0.000 1.181 1040 A CA 1.803 53.854 52.037 0.023 0.000 0.620 1040 A CB -0.453 18.569 19.000 0.037 0.000 0.819 1040 A HN 0.465 nan 8.150 nan 0.000 0.442 1041 M N -1.134 118.465 119.600 -0.001 0.000 2.200 1041 M HA -0.091 4.389 4.480 -0.000 0.000 0.265 1041 M C 1.984 178.371 176.300 0.145 0.000 1.066 1041 M CA 1.382 56.706 55.300 0.039 0.000 1.127 1041 M CB -1.235 31.372 32.600 0.011 0.000 1.379 1041 M HN 0.621 nan 8.290 nan 0.000 0.420 1042 H N -0.083 119.020 119.070 0.054 0.000 2.321 1042 H HA -0.081 4.474 4.556 -0.000 0.000 0.300 1042 H C 2.211 177.555 175.328 0.026 0.000 1.087 1042 H CA 1.093 57.182 56.048 0.069 0.000 1.319 1042 H CB 0.106 29.942 29.762 0.124 0.000 1.379 1042 H HN 0.429 nan 8.280 nan 0.000 0.501 1043 A N 1.077 123.978 122.820 0.136 0.000 1.902 1043 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 1043 A C 2.401 179.988 177.584 0.005 0.000 1.181 1043 A CA 1.122 53.175 52.037 0.025 0.000 0.623 1043 A CB -0.736 18.253 19.000 -0.018 0.000 0.818 1043 A HN 0.256 nan 8.150 nan 0.000 0.443 1044 L N -0.753 120.487 121.223 0.029 0.000 2.083 1044 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 1044 L C 2.753 179.646 176.870 0.038 0.000 1.083 1044 L CA 1.661 56.517 54.840 0.026 0.000 0.752 1044 L CB -0.734 41.342 42.059 0.029 0.000 0.899 1044 L HN 0.341 nan 8.230 nan 0.000 0.433 1045 T N -1.248 113.339 114.554 0.055 0.000 2.737 1045 T HA -0.171 4.178 4.350 -0.000 0.000 0.265 1045 T C 1.489 176.230 174.700 0.067 0.000 1.038 1045 T CA 1.354 63.490 62.100 0.061 0.000 1.144 1045 T CB -0.203 68.698 68.868 0.055 0.000 0.866 1045 T HN 0.257 nan 8.240 nan 0.000 0.434 1046 D N 1.185 121.615 120.400 0.049 0.000 2.123 1046 D HA -0.025 4.615 4.640 -0.000 0.000 0.196 1046 D C 2.312 178.628 176.300 0.027 0.000 0.992 1046 D CA 1.221 55.238 54.000 0.030 0.000 0.833 1046 D CB -0.415 40.384 40.800 -0.002 0.000 0.954 1046 D HN 0.377 nan 8.370 nan 0.000 0.455 1047 A N 0.350 123.177 122.820 0.011 0.000 1.902 1047 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 1047 A C 2.420 180.045 177.584 0.069 0.000 1.181 1047 A CA 0.945 52.997 52.037 0.025 0.000 0.623 1047 A CB -0.730 18.273 19.000 0.005 0.000 0.818 1047 A HN 0.237 nan 8.150 nan 0.000 0.443 1048 L N -0.704 120.565 121.223 0.077 0.000 2.017 1048 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 1048 L C 2.587 179.542 176.870 0.140 0.000 1.073 1048 L CA 1.135 56.041 54.840 0.110 0.000 0.745 1048 L CB -0.560 41.551 42.059 0.087 0.000 0.894 1048 L HN 0.371 nan 8.230 nan 0.000 0.432 1049 L N -1.231 120.055 121.223 0.105 0.000 2.046 1049 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 1049 L C 2.817 179.754 176.870 0.112 0.000 1.077 1049 L CA 1.204 56.106 54.840 0.103 0.000 0.747 1049 L CB -0.606 41.493 42.059 0.067 0.000 0.896 1049 L HN 0.211 nan 8.230 nan 0.000 0.432 1050 S N -0.285 115.465 115.700 0.085 0.000 2.400 1050 S HA -0.194 4.276 4.470 -0.000 0.000 0.232 1050 S C 2.070 176.708 174.600 0.063 0.000 1.025 1050 S CA 1.216 59.457 58.200 0.068 0.000 0.993 1050 S CB -0.130 63.109 63.200 0.064 0.000 0.808 1050 S HN 0.464 nan 8.310 nan 0.000 0.478 1051 A N -0.976 121.896 122.820 0.087 0.000 2.070 1051 A HA 0.018 4.338 4.320 -0.000 0.000 0.220 1051 A C 1.329 178.810 177.584 -0.172 0.000 1.159 1051 A CA 1.126 53.167 52.037 0.007 0.000 0.656 1051 A CB -0.477 18.573 19.000 0.083 0.000 0.800 1051 A HN 0.703 nan 8.150 nan 0.000 0.453 1052 Y N -1.364 118.947 120.300 0.018 0.000 2.612 1052 Y HA 0.379 4.929 4.550 -0.000 0.000 0.250 1052 Y C 1.579 177.483 175.900 0.006 0.000 1.175 1052 Y CA -0.138 57.969 58.100 0.012 0.000 1.205 1052 Y CB 0.305 38.772 38.460 0.012 0.000 1.201 1052 Y HN 0.367 nan 8.280 nan 0.000 0.532 1053 G N 1.131 109.982 108.800 0.084 0.000 2.283 1053 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.280 1053 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.280 1053 G C 0.825 175.758 174.900 0.055 0.000 1.029 1053 G CA 0.800 45.931 45.100 0.051 0.000 0.840 1053 G HN 0.499 nan 8.290 nan 0.000 0.505 1054 L N -0.573 120.694 121.223 0.074 0.000 2.552 1054 L HA 0.377 4.717 4.340 -0.000 0.000 0.227 1054 L C 1.884 178.747 176.870 -0.011 0.000 1.146 1054 L CA 0.769 55.629 54.840 0.033 0.000 0.858 1054 L CB -0.605 41.473 42.059 0.033 0.000 0.969 1054 L HN 1.033 nan 8.230 nan 0.000 0.451 1055 G N 0.665 109.461 108.800 -0.006 0.000 2.341 1055 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.196 1055 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.196 1055 G C -1.657 173.226 174.900 -0.028 0.000 1.231 1055 G CA -0.148 44.933 45.100 -0.031 0.000 1.155 1055 G HN 0.336 nan 8.290 nan 0.000 0.529 1056 D N -1.645 118.722 120.400 -0.055 0.000 2.664 1056 D HA 0.568 5.208 4.640 -0.000 0.000 0.292 1056 D C 1.682 177.942 176.300 -0.067 0.000 1.214 1056 D CA -0.112 53.865 54.000 -0.039 0.000 0.932 1056 D CB 0.238 41.021 40.800 -0.029 0.000 1.420 1056 D HN 1.306 nan 8.370 nan 0.000 0.471 1057 I N -2.503 118.054 120.570 -0.022 0.000 2.454 1057 I HA 0.109 4.279 4.170 -0.000 0.000 0.254 1057 I C 1.719 177.781 176.117 -0.090 0.000 1.156 1057 I CA 1.438 62.756 61.300 0.029 0.000 1.433 1057 I CB -0.627 37.343 38.000 -0.049 0.000 1.082 1057 I HN 0.417 nan 8.210 nan 0.000 0.432 1058 G N 1.728 110.469 108.800 -0.099 0.000 2.403 1058 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 1058 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 1058 G C 1.591 176.427 174.900 -0.107 0.000 1.154 1058 G CA 0.740 45.784 45.100 -0.094 0.000 0.784 1058 G HN 0.386 nan 8.290 nan 0.000 0.538 1059 L N 0.091 121.241 121.223 -0.122 0.000 2.072 1059 L HA 0.245 4.585 4.340 -0.000 0.000 0.205 1059 L C 2.427 179.156 176.870 -0.235 0.000 1.079 1059 L CA 1.326 56.085 54.840 -0.134 0.000 0.752 1059 L CB -0.142 41.852 42.059 -0.110 0.000 0.906 1059 L HN 0.126 nan 8.230 nan 0.000 0.436 1060 L N -1.963 119.015 121.223 -0.409 0.000 2.416 1060 L HA 0.070 4.410 4.340 -0.000 0.000 0.216 1060 L C 0.156 176.330 176.870 -1.160 0.000 1.098 1060 L CA 0.301 54.666 54.840 -0.792 0.000 0.840 1060 L CB 0.048 41.447 42.059 -1.100 0.000 0.981 1060 L HN 0.168 nan 8.230 nan 0.000 0.462 1061 F N 0.604 120.271 119.950 -0.470 0.000 2.597 1061 F HA 0.333 4.860 4.527 -0.000 0.000 0.336 1061 F C -2.158 173.440 175.800 -0.338 0.000 1.432 1061 F CA -2.322 55.235 58.000 -0.739 0.000 1.120 1061 F CB -0.014 38.145 39.000 -1.401 0.000 1.253 1061 F HN -0.126 nan 8.300 nan 0.000 0.546 1062 P HA 0.074 nan 4.420 nan 0.000 0.271 1062 P C 0.396 177.779 177.300 0.138 0.000 1.218 1062 P CA -0.043 63.090 63.100 0.054 0.000 0.780 1062 P CB 1.245 32.974 31.700 0.049 0.000 0.901 1063 D N 0.542 121.004 120.400 0.103 0.000 2.371 1063 D HA -0.120 4.520 4.640 -0.000 0.000 0.221 1063 D C 1.051 177.410 176.300 0.098 0.000 0.986 1063 D CA 0.968 55.046 54.000 0.130 0.000 0.899 1063 D CB -1.138 39.728 40.800 0.111 0.000 0.902 1063 D HN 0.367 nan 8.370 nan 0.000 0.530 1064 T N -2.666 111.934 114.554 0.078 0.000 3.007 1064 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 1064 T C 0.655 175.379 174.700 0.040 0.000 1.107 1064 T CA 0.555 62.684 62.100 0.048 0.000 1.118 1064 T CB -0.184 68.705 68.868 0.035 0.000 0.889 1064 T HN 0.100 nan 8.240 nan 0.000 0.506 1065 D N 2.019 122.461 120.400 0.071 0.000 2.280 1065 D HA 0.262 4.902 4.640 -0.000 0.000 0.236 1065 D C -1.871 174.381 176.300 -0.080 0.000 1.082 1065 D CA -2.863 51.134 54.000 -0.005 0.000 0.834 1065 D CB 1.999 42.817 40.800 0.029 0.000 1.100 1065 D HN -0.114 nan 8.370 nan 0.000 0.486 1066 P HA -0.169 nan 4.420 nan 0.000 0.217 1066 P C 0.724 177.895 177.300 -0.214 0.000 1.148 1066 P CA 1.357 64.384 63.100 -0.122 0.000 0.834 1066 P CB 0.126 31.754 31.700 -0.120 0.000 0.783 1067 R N -2.437 117.771 120.500 -0.486 0.000 2.275 1067 R HA 0.034 4.374 4.340 -0.000 0.000 0.199 1067 R C 1.721 177.732 176.300 -0.482 0.000 0.989 1067 R CA 0.893 56.588 56.100 -0.675 0.000 1.016 1067 R CB -0.798 28.810 30.300 -1.153 0.000 0.918 1067 R HN 0.367 nan 8.270 nan 0.000 0.473 1068 W N 0.958 122.366 121.300 0.179 0.000 2.842 1068 W HA 0.255 4.915 4.660 -0.000 0.000 0.267 1068 W C 0.579 177.254 176.519 0.259 0.000 1.219 1068 W CA -1.192 56.341 57.345 0.313 0.000 1.458 1068 W CB 0.277 29.891 29.460 0.257 0.000 1.006 1068 W HN -0.141 nan 8.180 nan 0.000 0.603 1069 R N 1.605 122.277 120.500 0.287 0.000 2.494 1069 R HA 0.205 4.544 4.340 -0.000 0.000 0.291 1069 R C 1.271 177.667 176.300 0.159 0.000 0.953 1069 R CA 1.789 58.002 56.100 0.189 0.000 1.098 1069 R CB 0.038 30.391 30.300 0.088 0.000 0.911 1069 R HN 0.326 nan 8.270 nan 0.000 0.407 1070 G N 2.273 111.164 108.800 0.152 0.000 2.212 1070 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.266 1070 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.266 1070 G C -0.058 174.889 174.900 0.079 0.000 0.978 1070 G CA 0.442 45.599 45.100 0.094 0.000 0.632 1070 G HN 0.619 nan 8.290 nan 0.000 0.537 1071 E N 0.556 120.840 120.200 0.139 0.000 2.349 1071 E HA 0.385 4.735 4.350 -0.000 0.000 0.262 1071 E C 1.059 177.549 176.600 -0.185 0.000 1.088 1071 E CA -0.717 55.685 56.400 0.003 0.000 0.899 1071 E CB 0.448 30.194 29.700 0.077 0.000 1.044 1071 E HN 0.413 nan 8.360 nan 0.000 0.420 1072 R N 0.640 120.968 120.500 -0.287 0.000 2.583 1072 R HA 0.001 4.340 4.340 -0.000 0.000 0.274 1072 R C 1.239 177.144 176.300 -0.657 0.000 0.998 1072 R CA 0.106 55.971 56.100 -0.392 0.000 1.081 1072 R CB 0.249 30.360 30.300 -0.316 0.000 0.940 1072 R HN 0.448 nan 8.270 nan 0.000 0.413 1073 S N 1.690 117.077 115.700 -0.523 0.000 2.442 1073 S HA -0.172 4.298 4.470 -0.000 0.000 0.236 1073 S C 1.578 175.861 174.600 -0.528 0.000 1.007 1073 S CA 1.175 59.033 58.200 -0.569 0.000 0.965 1073 S CB -0.108 63.053 63.200 -0.065 0.000 0.773 1073 S HN 0.668 nan 8.310 nan 0.000 0.504 1074 E N 0.996 120.970 120.200 -0.377 0.000 2.204 1074 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 1074 E C 1.671 178.097 176.600 -0.290 0.000 0.990 1074 E CA 0.788 57.035 56.400 -0.255 0.000 0.821 1074 E CB 0.003 29.600 29.700 -0.170 0.000 0.750 1074 E HN 0.308 nan 8.360 nan 0.000 0.477 1075 V N 0.713 120.365 119.914 -0.437 0.000 2.343 1075 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 1075 V C 1.894 177.810 176.094 -0.297 0.000 1.051 1075 V CA 1.585 63.713 62.300 -0.287 0.000 1.036 1075 V CB -0.602 31.093 31.823 -0.214 0.000 0.654 1075 V HN 0.308 nan 8.190 nan 0.000 0.451 1076 F N -0.324 119.315 119.950 -0.518 0.000 2.146 1076 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 1076 F C 2.093 177.494 175.800 -0.665 0.000 1.096 1076 F CA 0.905 58.183 58.000 -1.203 0.000 1.275 1076 F CB -1.452 36.635 39.000 -1.522 0.000 1.008 1076 F HN 0.114 nan 8.300 nan 0.000 0.480 1077 L N 0.633 121.730 121.223 -0.210 0.000 2.012 1077 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 1077 L C 2.491 179.330 176.870 -0.052 0.000 1.073 1077 L CA 1.782 56.567 54.840 -0.091 0.000 0.748 1077 L CB -0.507 41.513 42.059 -0.064 0.000 0.891 1077 L HN -0.024 nan 8.230 nan 0.000 0.431 1078 R N -0.761 119.703 120.500 -0.059 0.000 2.115 1078 R HA -0.184 4.155 4.340 -0.000 0.000 0.230 1078 R C 2.197 178.519 176.300 0.036 0.000 1.111 1078 R CA 1.299 57.395 56.100 -0.007 0.000 0.976 1078 R CB -0.243 30.057 30.300 -0.001 0.000 0.870 1078 R HN 0.430 nan 8.270 nan 0.000 0.445 1079 E N 0.905 121.133 120.200 0.048 0.000 2.107 1079 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 1079 E C 1.775 178.464 176.600 0.149 0.000 0.982 1079 E CA 1.386 57.873 56.400 0.146 0.000 0.809 1079 E CB -0.092 29.747 29.700 0.231 0.000 0.756 1079 E HN 0.281 nan 8.360 nan 0.000 0.459 1080 A N 0.754 123.664 122.820 0.150 0.000 1.883 1080 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 1080 A C 2.308 179.922 177.584 0.050 0.000 1.186 1080 A CA 2.141 54.253 52.037 0.125 0.000 0.624 1080 A CB -0.666 18.405 19.000 0.118 0.000 0.822 1080 A HN 0.385 nan 8.150 nan 0.000 0.444 1081 M N -1.297 118.324 119.600 0.035 0.000 2.080 1081 M HA -0.192 4.288 4.480 -0.000 0.000 0.260 1081 M C 2.403 178.701 176.300 -0.002 0.000 1.068 1081 M CA 2.103 57.411 55.300 0.013 0.000 1.109 1081 M CB -0.486 32.123 32.600 0.014 0.000 1.342 1081 M HN 0.509 nan 8.290 nan 0.000 0.405 1082 R N 1.284 121.796 120.500 0.020 0.000 2.096 1082 R HA -0.166 4.174 4.340 -0.000 0.000 0.240 1082 R C 2.046 178.339 176.300 -0.013 0.000 1.139 1082 R CA 1.643 57.753 56.100 0.017 0.000 0.952 1082 R CB -0.418 29.915 30.300 0.053 0.000 0.854 1082 R HN 0.370 nan 8.270 nan 0.000 0.436 1083 L N 0.641 121.859 121.223 -0.009 0.000 2.012 1083 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 1083 L C 2.601 179.374 176.870 -0.162 0.000 1.073 1083 L CA 1.560 56.367 54.840 -0.055 0.000 0.748 1083 L CB -0.606 41.434 42.059 -0.031 0.000 0.891 1083 L HN 0.262 nan 8.230 nan 0.000 0.431 1084 V N -3.366 116.422 119.914 -0.209 0.000 2.591 1084 V HA -0.142 3.977 4.120 -0.000 0.000 0.249 1084 V C 2.011 177.889 176.094 -0.360 0.000 1.053 1084 V CA 1.267 63.283 62.300 -0.474 0.000 1.068 1084 V CB -0.584 31.031 31.823 -0.346 0.000 0.689 1084 V HN 0.400 nan 8.190 nan 0.000 0.462 1085 E N 1.336 121.439 120.200 -0.163 0.000 2.110 1085 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 1085 E C 2.302 178.848 176.600 -0.089 0.000 0.988 1085 E CA 1.319 57.662 56.400 -0.094 0.000 0.804 1085 E CB -0.371 29.304 29.700 -0.041 0.000 0.745 1085 E HN 0.724 nan 8.360 nan 0.000 0.458 1086 A N 0.792 123.555 122.820 -0.095 0.000 2.121 1086 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 1086 A C 1.774 179.311 177.584 -0.078 0.000 1.154 1086 A CA 0.832 52.830 52.037 -0.066 0.000 0.679 1086 A CB -0.112 18.859 19.000 -0.048 0.000 0.795 1086 A HN 0.040 nan 8.150 nan 0.000 0.458 1087 R N -1.667 118.741 120.500 -0.153 0.000 2.393 1087 R HA 0.278 4.618 4.340 -0.000 0.000 0.244 1087 R C 1.093 177.360 176.300 -0.054 0.000 0.920 1087 R CA 0.540 56.559 56.100 -0.136 0.000 1.076 1087 R CB 0.228 30.355 30.300 -0.290 0.000 1.119 1087 R HN 0.590 nan 8.270 nan 0.000 0.524 1088 G N 0.356 109.125 108.800 -0.052 0.000 2.157 1088 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.239 1088 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.239 1088 G C 0.261 175.187 174.900 0.044 0.000 0.982 1088 G CA -0.073 45.035 45.100 0.013 0.000 0.650 1088 G HN 0.473 nan 8.290 nan 0.000 0.527 1089 A N -0.080 122.741 122.820 0.002 0.000 2.498 1089 A HA 0.582 4.901 4.320 -0.000 0.000 0.239 1089 A C 0.546 178.166 177.584 0.060 0.000 1.068 1089 A CA 0.761 52.858 52.037 0.100 0.000 0.766 1089 A CB 0.271 19.309 19.000 0.063 0.000 1.003 1089 A HN 0.429 nan 8.150 nan 0.000 0.497 1090 K N 1.963 122.413 120.400 0.083 0.000 2.478 1090 K HA 0.312 4.632 4.320 -0.000 0.000 0.236 1090 K C -0.866 175.770 176.600 0.061 0.000 1.021 1090 K CA -0.540 55.781 56.287 0.056 0.000 1.010 1090 K CB 1.100 33.629 32.500 0.048 0.000 1.331 1090 K HN 0.590 nan 8.250 nan 0.000 0.470 1091 L N 3.789 125.044 121.223 0.054 0.000 2.499 1091 L HA -0.016 4.323 4.340 -0.000 0.000 0.273 1091 L C 0.392 177.287 176.870 0.042 0.000 1.195 1091 L CA 0.416 55.289 54.840 0.055 0.000 0.882 1091 L CB 0.540 42.627 42.059 0.047 0.000 1.133 1091 L HN 0.655 nan 8.230 nan 0.000 0.483 1092 L N 3.283 124.531 121.223 0.042 0.000 2.526 1092 L HA 0.417 4.757 4.340 -0.000 0.000 0.210 1092 L C 0.207 177.094 176.870 0.028 0.000 1.048 1092 L CA 0.826 55.685 54.840 0.032 0.000 0.852 1092 L CB -0.161 41.917 42.059 0.032 0.000 1.128 1092 L HN 0.818 nan 8.230 nan 0.000 0.482 1093 Q N -0.510 119.309 119.800 0.031 0.000 2.435 1093 Q HA 0.699 5.038 4.340 -0.000 0.000 0.282 1093 Q C -1.965 174.053 176.000 0.032 0.000 1.020 1093 Q CA -0.346 55.473 55.803 0.027 0.000 0.820 1093 Q CB 2.327 31.079 28.738 0.023 0.000 1.436 1093 Q HN 0.273 nan 8.270 nan 0.000 0.395 1094 A N 1.532 124.368 122.820 0.027 0.000 2.381 1094 A HA 0.731 5.051 4.320 -0.000 0.000 0.299 1094 A C -1.396 176.203 177.584 0.024 0.000 1.049 1094 A CA -0.422 51.633 52.037 0.030 0.000 0.715 1094 A CB 2.064 21.081 19.000 0.029 0.000 1.222 1094 A HN 0.409 nan 8.150 nan 0.000 0.428 1095 S N 2.236 117.955 115.700 0.031 0.000 2.561 1095 S HA 0.807 5.276 4.470 -0.000 0.000 0.303 1095 S C -0.822 173.797 174.600 0.031 0.000 1.110 1095 S CA -0.495 57.719 58.200 0.024 0.000 1.034 1095 S CB 0.326 63.541 63.200 0.025 0.000 1.010 1095 S HN 1.560 nan 8.310 nan 0.000 0.482 1096 L N 2.091 123.326 121.223 0.019 0.000 2.540 1096 L HA 0.945 5.285 4.340 -0.000 0.000 0.256 1096 L C -1.762 175.124 176.870 0.028 0.000 1.001 1096 L CA -1.120 53.737 54.840 0.030 0.000 0.843 1096 L CB 1.844 43.920 42.059 0.029 0.000 1.436 1096 L HN 0.325 nan 8.230 nan 0.000 0.410 1097 V N 2.371 122.313 119.914 0.047 0.000 2.540 1097 V HA 0.497 4.617 4.120 -0.000 0.000 0.302 1097 V C -0.100 176.053 176.094 0.098 0.000 1.035 1097 V CA -0.401 61.936 62.300 0.062 0.000 0.873 1097 V CB 1.722 33.580 31.823 0.058 0.000 0.992 1097 V HN 0.601 nan 8.190 nan 0.000 0.428 1098 L N 3.817 125.141 121.223 0.169 0.000 2.289 1098 L HA 0.623 4.962 4.340 -0.000 0.000 0.285 1098 L C 0.052 177.015 176.870 0.155 0.000 1.049 1098 L CA -0.146 54.797 54.840 0.172 0.000 0.804 1098 L CB 1.628 43.825 42.059 0.229 0.000 1.195 1098 L HN 0.581 nan 8.230 nan 0.000 0.428 1099 T N 5.427 120.041 114.554 0.099 0.000 2.786 1099 T HA 0.741 5.091 4.350 -0.000 0.000 0.283 1099 T C -0.537 174.201 174.700 0.063 0.000 0.992 1099 T CA -0.478 61.671 62.100 0.083 0.000 0.954 1099 T CB 1.147 70.055 68.868 0.066 0.000 0.934 1099 T HN 0.547 nan 8.240 nan 0.000 0.440 1100 L N 0.420 121.673 121.223 0.051 0.000 2.731 1100 L HA 0.572 4.912 4.340 -0.000 0.000 0.256 1100 L C -0.740 176.140 176.870 0.017 0.000 0.947 1100 L CA -1.040 53.819 54.840 0.031 0.000 0.914 1100 L CB 1.507 43.572 42.059 0.009 0.000 1.470 1100 L HN 0.176 nan 8.230 nan 0.000 0.421 1101 D N 1.211 121.621 120.400 0.017 0.000 2.103 1101 D HA -0.019 4.621 4.640 -0.000 0.000 0.199 1101 D C 0.473 176.770 176.300 -0.005 0.000 0.978 1101 D CA 1.766 55.773 54.000 0.011 0.000 0.829 1101 D CB 0.152 40.960 40.800 0.015 0.000 0.981 1101 D HN 0.673 nan 8.370 nan 0.000 0.464 1102 R N -0.282 120.208 120.500 -0.017 0.000 2.707 1102 R HA 0.534 4.874 4.340 -0.000 0.000 0.272 1102 R C -3.033 173.237 176.300 -0.050 0.000 1.011 1102 R CA -1.441 54.640 56.100 -0.031 0.000 0.893 1102 R CB 2.016 32.302 30.300 -0.023 0.000 1.233 1102 R HN -0.172 nan 8.270 nan 0.000 0.464 1103 P HA 0.188 nan 4.420 nan 0.000 0.279 1103 P C -1.117 176.148 177.300 -0.058 0.000 1.276 1103 P CA -0.658 62.414 63.100 -0.048 0.000 0.801 1103 P CB 0.983 32.658 31.700 -0.042 0.000 1.127 1104 K N 0.631 121.010 120.400 -0.036 0.000 2.412 1104 K HA 0.143 4.463 4.320 -0.000 0.000 0.281 1104 K C 1.048 177.603 176.600 -0.074 0.000 1.027 1104 K CA -0.065 56.192 56.287 -0.049 0.000 0.989 1104 K CB 0.018 32.505 32.500 -0.022 0.000 0.935 1104 K HN 0.395 nan 8.250 nan 0.000 0.475 1105 L N 2.987 124.075 121.223 -0.226 0.000 2.554 1105 L HA 0.050 4.390 4.340 -0.000 0.000 0.225 1105 L C 2.090 178.847 176.870 -0.189 0.000 1.104 1105 L CA 0.313 54.916 54.840 -0.395 0.000 0.866 1105 L CB -0.104 41.204 42.059 -1.252 0.000 1.047 1105 L HN 0.971 nan 8.230 nan 0.000 0.468 1106 G N 2.180 110.976 108.800 -0.007 0.000 2.556 1106 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.220 1106 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.220 1106 G C -0.688 174.219 174.900 0.011 0.000 1.156 1106 G CA 0.899 46.073 45.100 0.124 0.000 0.766 1106 G HN 0.330 nan 8.290 nan 0.000 0.583 1107 P HA 0.026 nan 4.420 nan 0.000 0.228 1107 P C 0.527 177.574 177.300 -0.421 0.000 1.151 1107 P CA 0.974 63.894 63.100 -0.301 0.000 0.770 1107 P CB -0.023 31.413 31.700 -0.440 0.000 0.786 1108 H N -2.602 116.469 119.070 0.002 0.000 2.652 1108 H HA 0.255 4.811 4.556 -0.000 0.000 0.274 1108 H C 1.987 177.362 175.328 0.078 0.000 1.021 1108 H CA -0.300 55.753 56.048 0.007 0.000 1.187 1108 H CB 0.127 29.860 29.762 -0.048 0.000 1.505 1108 H HN -0.071 nan 8.280 nan 0.000 0.530 1109 R N 1.842 122.474 120.500 0.221 0.000 2.094 1109 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 1109 R C 2.082 178.488 176.300 0.177 0.000 1.137 1109 R CA 2.027 58.312 56.100 0.308 0.000 0.943 1109 R CB 0.018 30.479 30.300 0.268 0.000 0.850 1109 R HN 0.223 nan 8.270 nan 0.000 0.433 1110 K N -0.288 120.177 120.400 0.109 0.000 2.032 1110 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 1110 K C 1.969 178.616 176.600 0.078 0.000 1.048 1110 K CA 1.636 57.966 56.287 0.072 0.000 0.927 1110 K CB -0.246 32.281 32.500 0.045 0.000 0.712 1110 K HN 0.300 nan 8.250 nan 0.000 0.441 1111 A N 1.226 124.101 122.820 0.092 0.000 1.933 1111 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 1111 A C 2.136 179.771 177.584 0.086 0.000 1.175 1111 A CA 1.327 53.415 52.037 0.084 0.000 0.628 1111 A CB -0.578 18.482 19.000 0.100 0.000 0.814 1111 A HN 0.341 nan 8.150 nan 0.000 0.444 1112 L N -0.715 120.581 121.223 0.120 0.000 2.017 1112 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 1112 L C 2.543 179.471 176.870 0.097 0.000 1.073 1112 L CA 1.224 56.136 54.840 0.120 0.000 0.745 1112 L CB -0.559 41.619 42.059 0.199 0.000 0.894 1112 L HN 0.249 nan 8.230 nan 0.000 0.432 1113 V N -0.336 119.635 119.914 0.096 0.000 2.407 1113 V HA -0.275 3.844 4.120 -0.000 0.000 0.248 1113 V C 2.092 178.211 176.094 0.042 0.000 1.055 1113 V CA 1.752 64.086 62.300 0.058 0.000 1.049 1113 V CB -0.546 31.302 31.823 0.041 0.000 0.662 1113 V HN 0.430 nan 8.190 nan 0.000 0.455 1114 D N -0.271 120.156 120.400 0.044 0.000 2.117 1114 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 1114 D C 2.418 178.734 176.300 0.028 0.000 0.987 1114 D CA 1.765 55.784 54.000 0.032 0.000 0.829 1114 D CB -0.357 40.462 40.800 0.032 0.000 0.961 1114 D HN 0.404 nan 8.370 nan 0.000 0.460 1115 S N -0.114 115.606 115.700 0.032 0.000 2.359 1115 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 1115 S C 2.129 176.740 174.600 0.019 0.000 1.035 1115 S CA 0.822 59.036 58.200 0.023 0.000 1.018 1115 S CB -0.334 62.881 63.200 0.024 0.000 0.876 1115 S HN 0.197 nan 8.310 nan 0.000 0.448 1116 L N 0.946 122.185 121.223 0.026 0.000 2.083 1116 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 1116 L C 2.889 179.769 176.870 0.017 0.000 1.083 1116 L CA 1.488 56.342 54.840 0.022 0.000 0.752 1116 L CB -0.779 41.298 42.059 0.029 0.000 0.899 1116 L HN 0.427 nan 8.230 nan 0.000 0.433 1117 S N -0.040 115.671 115.700 0.019 0.000 2.368 1117 S HA -0.248 4.222 4.470 -0.000 0.000 0.225 1117 S C 2.195 176.803 174.600 0.013 0.000 1.030 1117 S CA 1.486 59.695 58.200 0.015 0.000 0.999 1117 S CB -0.121 63.089 63.200 0.015 0.000 0.844 1117 S HN 0.342 nan 8.310 nan 0.000 0.459 1118 R N -0.378 120.130 120.500 0.012 0.000 2.066 1118 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 1118 R C 2.130 178.433 176.300 0.005 0.000 1.131 1118 R CA 1.456 57.561 56.100 0.009 0.000 0.955 1118 R CB -0.411 29.894 30.300 0.008 0.000 0.851 1118 R HN 0.373 nan 8.270 nan 0.000 0.432 1119 L N 0.442 121.667 121.223 0.003 0.000 2.046 1119 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 1119 L C 2.060 178.931 176.870 0.002 0.000 1.077 1119 L CA 1.765 56.603 54.840 -0.003 0.000 0.747 1119 L CB -0.297 41.756 42.059 -0.009 0.000 0.896 1119 L HN 0.279 nan 8.230 nan 0.000 0.432 1120 M N -1.569 118.035 119.600 0.008 0.000 2.383 1120 M HA 0.181 4.661 4.480 -0.000 0.000 0.247 1120 M C -0.022 176.286 176.300 0.014 0.000 1.117 1120 M CA -0.052 55.255 55.300 0.012 0.000 0.995 1120 M CB 0.342 32.952 32.600 0.017 0.000 1.480 1120 M HN 0.034 nan 8.290 nan 0.000 0.485 1121 R N 1.260 121.767 120.500 0.012 0.000 3.422 1121 R HA -0.137 4.203 4.340 -0.000 0.000 0.267 1121 R C -1.103 175.205 176.300 0.014 0.000 1.074 1121 R CA 0.402 56.509 56.100 0.012 0.000 0.718 1121 R CB -2.293 28.014 30.300 0.011 0.000 1.157 1121 R HN 0.415 nan 8.270 nan 0.000 0.440 1122 L N 0.847 122.078 121.223 0.014 0.000 2.331 1122 L HA 0.574 4.914 4.340 -0.000 0.000 0.275 1122 L C -1.609 175.268 176.870 0.012 0.000 1.022 1122 L CA -2.349 52.500 54.840 0.015 0.000 0.812 1122 L CB 1.326 43.395 42.059 0.016 0.000 1.257 1122 L HN -0.135 nan 8.230 nan 0.000 0.435 1123 P HA 0.047 nan 4.420 nan 0.000 0.272 1123 P C -0.281 177.025 177.300 0.009 0.000 1.240 1123 P CA -0.352 62.754 63.100 0.009 0.000 0.791 1123 P CB 0.699 32.404 31.700 0.008 0.000 0.978 1124 Q N 0.638 120.443 119.800 0.008 0.000 2.226 1124 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 1124 Q C 1.294 177.295 176.000 0.002 0.000 0.975 1124 Q CA 1.534 57.341 55.803 0.006 0.000 0.866 1124 Q CB -0.236 28.506 28.738 0.007 0.000 0.915 1124 Q HN 0.635 nan 8.270 nan 0.000 0.440 1125 D N -0.386 120.015 120.400 0.002 0.000 2.363 1125 D HA -0.106 4.534 4.640 -0.000 0.000 0.220 1125 D C 1.172 177.472 176.300 0.000 0.000 0.994 1125 D CA 0.357 54.356 54.000 -0.001 0.000 0.890 1125 D CB 0.044 40.844 40.800 0.000 0.000 0.906 1125 D HN 0.055 nan 8.370 nan 0.000 0.530 1126 R N 0.249 120.751 120.500 0.004 0.000 2.432 1126 R HA 0.238 4.578 4.340 -0.000 0.000 0.260 1126 R C 0.081 176.385 176.300 0.008 0.000 0.935 1126 R CA -0.337 55.767 56.100 0.007 0.000 1.080 1126 R CB 0.915 31.221 30.300 0.011 0.000 1.155 1126 R HN 0.178 nan 8.270 nan 0.000 0.531 1127 I N 1.008 121.581 120.570 0.004 0.000 2.307 1127 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 1127 I C 0.493 176.604 176.117 -0.010 0.000 1.021 1127 I CA -0.584 60.718 61.300 0.003 0.000 1.224 1127 I CB 1.203 39.207 38.000 0.008 0.000 1.376 1127 I HN -0.051 nan 8.210 nan 0.000 0.470 1128 G N 7.196 115.989 108.800 -0.012 0.000 2.603 1128 G HA2 0.523 4.483 3.960 -0.000 0.000 0.324 1128 G HA3 0.523 4.483 3.960 -0.000 0.000 0.324 1128 G C -1.218 173.651 174.900 -0.051 0.000 1.178 1128 G CA -0.285 44.795 45.100 -0.033 0.000 1.023 1128 G HN 0.398 nan 8.290 nan 0.000 0.482 1129 L N 3.433 124.595 121.223 -0.101 0.000 2.325 1129 L HA 0.808 5.148 4.340 -0.000 0.000 0.281 1129 L C 0.255 176.911 176.870 -0.357 0.000 1.004 1129 L CA -0.382 54.364 54.840 -0.157 0.000 0.823 1129 L CB 1.927 43.923 42.059 -0.105 0.000 1.236 1129 L HN 0.508 nan 8.230 nan 0.000 0.415 1130 T N 0.971 115.329 114.554 -0.326 0.000 2.907 1130 T HA 0.739 5.089 4.350 -0.000 0.000 0.292 1130 T C -0.635 173.863 174.700 -0.335 0.000 1.043 1130 T CA -0.534 61.313 62.100 -0.421 0.000 1.003 1130 T CB 1.248 70.011 68.868 -0.175 0.000 1.084 1130 T HN 0.193 nan 8.240 nan 0.000 0.483 1131 F N 0.801 120.764 119.950 0.021 0.000 2.508 1131 F HA 0.786 5.312 4.527 -0.001 0.000 0.325 1131 F C 0.337 176.149 175.800 0.020 0.000 1.090 1131 F CA -1.267 56.746 58.000 0.022 0.000 0.945 1131 F CB 1.826 40.840 39.000 0.024 0.000 1.156 1131 F HN 0.339 nan 8.300 nan 0.000 0.463 1132 K N 0.685 121.217 120.400 0.219 0.000 2.469 1132 K HA 0.460 4.780 4.320 -0.000 0.000 0.254 1132 K C -0.340 176.318 176.600 0.097 0.000 0.939 1132 K CA -0.692 55.670 56.287 0.124 0.000 0.812 1132 K CB 2.057 34.609 32.500 0.086 0.000 1.301 1132 K HN 0.771 nan 8.250 nan 0.000 0.433 1133 T N -2.380 112.216 114.554 0.070 0.000 2.788 1133 T HA 0.112 4.462 4.350 -0.000 0.000 0.280 1133 T C 1.222 175.948 174.700 0.044 0.000 0.984 1133 T CA -0.102 62.028 62.100 0.049 0.000 0.972 1133 T CB 0.790 69.681 68.868 0.038 0.000 1.039 1133 T HN 0.491 nan 8.240 nan 0.000 0.530 1134 S N -0.581 115.142 115.700 0.038 0.000 2.558 1134 S HA 0.051 4.520 4.470 -0.000 0.000 0.217 1134 S C 0.588 175.204 174.600 0.027 0.000 0.975 1134 S CA 0.176 58.397 58.200 0.034 0.000 0.912 1134 S CB -0.727 62.495 63.200 0.037 0.000 0.776 1134 S HN 0.786 nan 8.310 nan 0.000 0.526 1135 E N 0.323 120.538 120.200 0.026 0.000 2.539 1135 E HA -0.232 4.118 4.350 -0.000 0.000 0.253 1135 E C 0.954 177.564 176.600 0.018 0.000 1.145 1135 E CA 0.940 57.352 56.400 0.021 0.000 0.738 1135 E CB -2.174 27.538 29.700 0.019 0.000 1.308 1135 E HN 1.147 nan 8.360 nan 0.000 0.409 1136 G N -0.719 108.093 108.800 0.020 0.000 2.176 1136 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.253 1136 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.253 1136 G C 0.717 175.629 174.900 0.019 0.000 0.979 1136 G CA 0.466 45.578 45.100 0.019 0.000 0.641 1136 G HN 0.322 nan 8.290 nan 0.000 0.530 1137 L N 0.613 121.846 121.223 0.017 0.000 2.313 1137 L HA 0.713 5.052 4.340 -0.000 0.000 0.214 1137 L C 1.714 178.589 176.870 0.009 0.000 1.119 1137 L CA 2.350 57.195 54.840 0.009 0.000 0.809 1137 L CB 0.076 42.138 42.059 0.005 0.000 0.933 1137 L HN 1.108 nan 8.230 nan 0.000 0.449 1138 A N -1.064 121.772 122.820 0.026 0.000 3.422 1138 A HA 0.460 4.779 4.320 -0.000 0.000 0.271 1138 A C -1.987 175.651 177.584 0.091 0.000 1.104 1138 A CA -0.436 51.630 52.037 0.048 0.000 0.899 1138 A CB -0.191 18.820 19.000 0.017 0.000 1.309 1138 A HN 0.107 nan 8.150 nan 0.000 0.580 1139 P HA -0.042 nan 4.420 nan 0.000 0.223 1139 P C 0.818 178.158 177.300 0.066 0.000 1.151 1139 P CA 1.187 64.323 63.100 0.059 0.000 0.787 1139 P CB 0.352 32.076 31.700 0.041 0.000 0.788 1140 S N -1.116 114.653 115.700 0.115 0.000 2.574 1140 S HA 0.166 4.636 4.470 -0.000 0.000 0.242 1140 S C 0.206 174.755 174.600 -0.084 0.000 0.982 1140 S CA -0.359 57.858 58.200 0.029 0.000 0.977 1140 S CB -0.306 62.894 63.200 -0.000 0.000 0.814 1140 S HN 0.270 nan 8.310 nan 0.000 0.464 1141 H N -0.402 118.674 119.070 0.011 0.000 2.865 1141 H HA 0.480 5.035 4.556 -0.000 0.000 0.372 1141 H C -1.136 174.203 175.328 0.018 0.000 1.173 1141 H CA -0.554 55.505 56.048 0.018 0.000 1.147 1141 H CB 2.045 31.814 29.762 0.012 0.000 1.805 1141 H HN 0.053 nan 8.280 nan 0.000 0.553 1142 V N 2.300 122.298 119.914 0.140 0.000 2.459 1142 V HA 0.288 4.408 4.120 -0.000 0.000 0.295 1142 V C -0.963 175.198 176.094 0.111 0.000 1.029 1142 V CA -0.295 62.063 62.300 0.098 0.000 0.874 1142 V CB 1.600 33.458 31.823 0.059 0.000 0.985 1142 V HN 0.723 nan 8.190 nan 0.000 0.438 1143 Q N 4.710 124.559 119.800 0.081 0.000 2.365 1143 Q HA 0.856 5.196 4.340 -0.000 0.000 0.269 1143 Q C -0.919 175.112 176.000 0.052 0.000 1.061 1143 Q CA -0.696 55.141 55.803 0.056 0.000 0.816 1143 Q CB 2.436 31.198 28.738 0.040 0.000 1.325 1143 Q HN 0.952 nan 8.270 nan 0.000 0.446 1144 A N 2.297 125.137 122.820 0.034 0.000 2.422 1144 A HA 0.774 5.093 4.320 -0.000 0.000 0.302 1144 A C -1.164 176.413 177.584 -0.012 0.000 1.041 1144 A CA -0.747 51.307 52.037 0.029 0.000 0.708 1144 A CB 1.404 20.425 19.000 0.035 0.000 1.257 1144 A HN 0.708 nan 8.150 nan 0.000 0.414 1145 R N 0.807 121.299 120.500 -0.014 0.000 2.532 1145 R HA 0.712 5.052 4.340 -0.000 0.000 0.297 1145 R C -0.865 175.399 176.300 -0.059 0.000 0.984 1145 R CA -0.476 55.576 56.100 -0.080 0.000 0.884 1145 R CB 2.400 32.715 30.300 0.026 0.000 1.182 1145 R HN 0.941 nan 8.270 nan 0.000 0.442 1146 A N 2.443 125.161 122.820 -0.170 0.000 2.414 1146 A HA 0.704 5.024 4.320 -0.000 0.000 0.306 1146 A C -0.958 176.625 177.584 -0.002 0.000 1.054 1146 A CA -0.675 51.331 52.037 -0.053 0.000 0.724 1146 A CB 1.882 20.858 19.000 -0.039 0.000 1.267 1146 A HN 0.369 nan 8.150 nan 0.000 0.418 1147 V N 2.175 122.151 119.914 0.103 0.000 2.495 1147 V HA 0.657 4.777 4.120 -0.000 0.000 0.298 1147 V C 0.037 176.181 176.094 0.084 0.000 1.031 1147 V CA -0.476 61.913 62.300 0.148 0.000 0.871 1147 V CB 1.338 33.255 31.823 0.158 0.000 0.988 1147 V HN 1.138 nan 8.190 nan 0.000 0.432 1148 V N 3.217 123.179 119.914 0.081 0.000 2.960 1148 V HA 0.886 5.006 4.120 -0.000 0.000 0.315 1148 V C -0.994 175.136 176.094 0.060 0.000 1.087 1148 V CA -1.005 61.333 62.300 0.064 0.000 0.982 1148 V CB 1.996 33.858 31.823 0.065 0.000 1.039 1148 V HN 0.723 nan 8.190 nan 0.000 0.437 1149 L N 3.046 124.300 121.223 0.052 0.000 2.408 1149 L HA 0.894 5.234 4.340 -0.000 0.000 0.268 1149 L C -1.400 175.501 176.870 0.051 0.000 0.986 1149 L CA -0.217 54.649 54.840 0.043 0.000 0.820 1149 L CB 1.737 43.815 42.059 0.032 0.000 1.303 1149 L HN 0.793 nan 8.230 nan 0.000 0.411 1150 L N 3.689 124.945 121.223 0.054 0.000 2.371 1150 L HA 0.807 5.147 4.340 -0.000 0.000 0.262 1150 L C -0.704 176.202 176.870 0.059 0.000 1.006 1150 L CA -0.469 54.417 54.840 0.076 0.000 0.818 1150 L CB 1.946 44.090 42.059 0.143 0.000 1.354 1150 L HN 0.712 nan 8.230 nan 0.000 0.415 1151 D N 0.000 120.438 120.400 0.064 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 0.051 0.000 0.868 1151 D CB 0.000 40.830 40.800 0.050 0.000 0.688 1151 D HN 0.000 nan 8.370 nan 0.000 0.683