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 1iv4_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 0.000 176.286 176.300 -0.023 0.000 0.893 1002 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 1002 R CB 0.000 30.206 30.300 -0.156 0.000 0.687 1003 I N 0.252 120.807 120.570 -0.025 0.000 2.785 1003 I HA 0.823 4.993 4.170 -0.000 0.000 0.302 1003 I C -0.771 175.364 176.117 0.029 0.000 1.069 1003 I CA -0.475 60.834 61.300 0.014 0.000 1.045 1003 I CB 2.353 40.363 38.000 0.016 0.000 1.236 1003 I HN 0.724 nan 8.210 nan 0.000 0.429 1004 G N 4.329 113.172 108.800 0.070 0.000 2.620 1004 G HA2 0.524 4.484 3.960 -0.000 0.000 0.301 1004 G HA3 0.524 4.484 3.960 -0.000 0.000 0.301 1004 G C -2.506 172.488 174.900 0.158 0.000 1.347 1004 G CA -0.344 44.813 45.100 0.095 0.000 0.971 1004 G HN 0.519 nan 8.290 nan 0.000 0.488 1005 Y N 0.634 120.944 120.300 0.018 0.000 2.406 1005 Y HA 0.722 5.272 4.550 -0.000 0.000 0.340 1005 Y C 0.075 175.990 175.900 0.024 0.000 0.975 1005 Y CA -0.560 57.551 58.100 0.018 0.000 1.056 1005 Y CB 2.302 40.767 38.460 0.009 0.000 1.210 1005 Y HN 0.884 nan 8.280 nan 0.000 0.448 1006 G N 4.089 112.511 108.800 -0.631 0.000 2.690 1006 G HA2 0.620 4.580 3.960 -0.000 0.000 0.293 1006 G HA3 0.620 4.580 3.960 -0.000 0.000 0.293 1006 G C -1.906 172.679 174.900 -0.524 0.000 1.399 1006 G CA -0.936 43.909 45.100 -0.426 0.000 0.890 1006 G HN 0.571 nan 8.290 nan 0.000 0.485 1007 E N -0.478 119.553 120.200 -0.281 0.000 2.367 1007 E HA 0.548 4.897 4.350 -0.000 0.000 0.273 1007 E C -1.788 174.775 176.600 -0.062 0.000 0.903 1007 E CA -0.753 55.539 56.400 -0.179 0.000 0.764 1007 E CB 3.139 32.760 29.700 -0.132 0.000 1.252 1007 E HN 0.422 nan 8.360 nan 0.000 0.446 1008 D N 0.062 120.449 120.400 -0.022 0.000 2.609 1008 D HA 0.474 5.114 4.640 -0.000 0.000 0.239 1008 D C -1.768 174.528 176.300 -0.007 0.000 1.229 1008 D CA -0.271 53.732 54.000 0.004 0.000 0.808 1008 D CB 1.868 42.736 40.800 0.113 0.000 1.448 1008 D HN 0.398 nan 8.370 nan 0.000 0.433 1009 S N 0.943 116.590 115.700 -0.089 0.000 2.570 1009 S HA 0.711 5.181 4.470 -0.000 0.000 0.270 1009 S C -1.462 173.015 174.600 -0.206 0.000 1.149 1009 S CA -0.836 57.346 58.200 -0.030 0.000 0.837 1009 S CB 1.909 65.111 63.200 0.004 0.000 1.124 1009 S HN 0.499 nan 8.310 nan 0.000 0.465 1010 H N 0.054 119.217 119.070 0.156 0.000 2.996 1010 H HA 0.455 5.011 4.556 -0.000 0.000 0.368 1010 H C -0.620 174.740 175.328 0.053 0.000 1.185 1010 H CA -0.670 55.451 56.048 0.120 0.000 1.160 1010 H CB 2.031 31.831 29.762 0.064 0.000 1.820 1010 H HN 0.699 nan 8.280 nan 0.000 0.547 1011 R N 1.684 122.204 120.500 0.032 0.000 2.594 1011 R HA 0.290 4.630 4.340 -0.000 0.000 0.272 1011 R C -0.592 175.615 176.300 -0.154 0.000 1.074 1011 R CA -0.338 55.536 56.100 -0.376 0.000 1.105 1011 R CB 0.495 30.605 30.300 -0.316 0.000 1.008 1011 R HN 0.401 nan 8.270 nan 0.000 0.472 1012 L N 3.103 124.207 121.223 -0.199 0.000 2.307 1012 L HA 0.409 4.748 4.340 -0.000 0.000 0.284 1012 L C -0.472 176.350 176.870 -0.080 0.000 1.023 1012 L CA -0.541 54.244 54.840 -0.092 0.000 0.810 1012 L CB 1.847 43.868 42.059 -0.064 0.000 1.231 1012 L HN 0.599 nan 8.230 nan 0.000 0.423 1013 E N 1.185 121.354 120.200 -0.052 0.000 2.312 1013 E HA 0.367 4.717 4.350 -0.000 0.000 0.267 1013 E C -1.068 175.511 176.600 -0.036 0.000 0.894 1013 E CA -0.831 55.546 56.400 -0.039 0.000 0.773 1013 E CB 1.759 31.444 29.700 -0.025 0.000 1.241 1013 E HN 0.298 nan 8.360 nan 0.000 0.432 1014 E N 0.208 120.390 120.200 -0.030 0.000 2.442 1014 E HA 0.333 4.682 4.350 -0.000 0.000 0.262 1014 E C 0.806 177.388 176.600 -0.030 0.000 1.004 1014 E CA 1.729 58.111 56.400 -0.030 0.000 0.928 1014 E CB 0.389 30.076 29.700 -0.022 0.000 0.937 1014 E HN 0.688 nan 8.360 nan 0.000 0.446 1015 G N 3.028 111.806 108.800 -0.036 0.000 2.148 1015 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.254 1015 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.254 1015 G C 0.004 174.881 174.900 -0.039 0.000 0.981 1015 G CA 0.253 45.331 45.100 -0.035 0.000 0.670 1015 G HN 0.423 nan 8.290 nan 0.000 0.528 1016 R N 0.780 121.252 120.500 -0.047 0.000 2.604 1016 R HA 0.524 4.863 4.340 -0.000 0.000 0.287 1016 R C -2.417 173.825 176.300 -0.097 0.000 0.970 1016 R CA -1.875 54.196 56.100 -0.049 0.000 0.946 1016 R CB 1.758 32.039 30.300 -0.030 0.000 1.127 1016 R HN 0.122 nan 8.270 nan 0.000 0.473 1017 P HA 0.039 nan 4.420 nan 0.000 0.275 1017 P C -1.004 176.066 177.300 -0.383 0.000 1.227 1017 P CA -0.414 62.515 63.100 -0.285 0.000 0.781 1017 P CB 0.811 32.324 31.700 -0.311 0.000 0.906 1018 L N 4.893 125.842 121.223 -0.456 0.000 2.264 1018 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 1018 L C -1.197 175.337 176.870 -0.561 0.000 1.044 1018 L CA -0.592 54.022 54.840 -0.377 0.000 0.807 1018 L CB 0.020 41.930 42.059 -0.249 0.000 1.192 1018 L HN 0.194 nan 8.230 nan 0.000 0.425 1019 Y N 5.939 126.165 120.300 -0.124 0.000 2.328 1019 Y HA 0.671 5.221 4.550 0.000 0.000 0.337 1019 Y C -0.550 175.272 175.900 -0.130 0.000 0.966 1019 Y CA -0.580 57.443 58.100 -0.129 0.000 1.136 1019 Y CB 1.480 39.861 38.460 -0.132 0.000 1.170 1019 Y HN 0.428 nan 8.280 nan 0.000 0.470 1020 L N 2.454 123.692 121.223 0.025 0.000 2.436 1020 L HA 0.357 4.697 4.340 -0.000 0.000 0.268 1020 L C -0.243 176.634 176.870 0.013 0.000 0.974 1020 L CA -0.927 53.911 54.840 -0.004 0.000 0.826 1020 L CB 2.083 44.119 42.059 -0.038 0.000 1.291 1020 L HN 0.886 nan 8.230 nan 0.000 0.406 1021 C N 2.599 121.908 119.300 0.014 0.000 4.331 1021 C HA -0.145 4.315 4.460 -0.000 0.000 0.293 1021 C C 1.482 176.476 174.990 0.007 0.000 1.436 1021 C CA 0.723 59.753 59.018 0.020 0.000 1.993 1021 C CB -2.453 25.317 27.740 0.049 0.000 1.266 1021 C HN 1.376 nan 8.230 nan 0.000 0.795 1022 G N -1.434 107.363 108.800 -0.005 0.000 2.176 1022 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 1022 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 1022 G C -0.128 174.788 174.900 0.025 0.000 0.979 1022 G CA 0.357 45.443 45.100 -0.023 0.000 0.641 1022 G HN 0.759 nan 8.290 nan 0.000 0.530 1023 L N 0.924 122.184 121.223 0.061 0.000 2.331 1023 L HA 0.611 4.951 4.340 -0.000 0.000 0.275 1023 L C 0.598 177.534 176.870 0.111 0.000 1.022 1023 L CA -1.256 53.625 54.840 0.069 0.000 0.812 1023 L CB 1.653 43.714 42.059 0.002 0.000 1.257 1023 L HN 0.040 nan 8.230 nan 0.000 0.435 1024 L N 4.306 125.578 121.223 0.082 0.000 2.418 1024 L HA 0.273 4.613 4.340 -0.000 0.000 0.274 1024 L C -0.461 176.264 176.870 -0.241 0.000 1.135 1024 L CA 0.128 54.862 54.840 -0.175 0.000 0.870 1024 L CB 0.726 42.717 42.059 -0.114 0.000 1.154 1024 L HN 0.394 nan 8.230 nan 0.000 0.462 1025 I N 7.517 127.883 120.570 -0.341 0.000 2.339 1025 I HA 0.322 4.492 4.170 -0.000 0.000 0.290 1025 I C -2.007 173.918 176.117 -0.321 0.000 0.994 1025 I CA -2.580 58.470 61.300 -0.415 0.000 1.191 1025 I CB 1.153 38.886 38.000 -0.446 0.000 1.343 1025 I HN 0.368 nan 8.210 nan 0.000 0.458 1026 P HA 0.066 nan 4.420 nan 0.000 0.261 1026 P C -0.228 177.002 177.300 -0.116 0.000 1.183 1026 P CA 0.563 63.581 63.100 -0.136 0.000 0.761 1026 P CB 0.620 32.292 31.700 -0.046 0.000 0.785 1027 S N 3.254 118.890 115.700 -0.107 0.000 2.565 1027 S HA 0.451 4.921 4.470 -0.000 0.000 0.274 1027 S C -2.265 172.290 174.600 -0.075 0.000 1.144 1027 S CA -0.963 57.182 58.200 -0.091 0.000 0.849 1027 S CB 0.886 64.011 63.200 -0.125 0.000 1.103 1027 S HN 0.203 nan 8.310 nan 0.000 0.455 1028 P HA 0.157 nan 4.420 nan 0.000 0.236 1028 P C 0.271 177.541 177.300 -0.051 0.000 1.177 1028 P CA 0.563 63.635 63.100 -0.046 0.000 0.773 1028 P CB -0.221 31.459 31.700 -0.034 0.000 0.878 1029 V N -4.369 115.507 119.914 -0.062 0.000 3.130 1029 V HA 0.991 5.111 4.120 -0.000 0.000 0.310 1029 V C -0.389 175.654 176.094 -0.084 0.000 1.158 1029 V CA -0.641 61.622 62.300 -0.062 0.000 1.029 1029 V CB 1.690 33.484 31.823 -0.050 0.000 1.057 1029 V HN 0.141 nan 8.190 nan 0.000 0.436 1030 G N -0.112 108.642 108.800 -0.077 0.000 2.660 1030 G HA2 0.812 4.771 3.960 -0.000 0.000 0.290 1030 G HA3 0.812 4.771 3.960 -0.000 0.000 0.290 1030 G C -0.656 174.209 174.900 -0.058 0.000 1.432 1030 G CA -0.396 44.649 45.100 -0.092 0.000 0.807 1030 G HN 1.611 nan 8.290 nan 0.000 0.485 1031 A N -0.457 122.330 122.820 -0.055 0.000 2.462 1031 A HA 0.529 4.849 4.320 -0.000 0.000 0.243 1031 A C 0.019 177.601 177.584 -0.003 0.000 1.076 1031 A CA -0.019 51.996 52.037 -0.036 0.000 0.773 1031 A CB 0.521 19.445 19.000 -0.126 0.000 1.010 1031 A HN 1.757 nan 8.150 nan 0.000 0.493 1032 L N 2.316 123.556 121.223 0.028 0.000 2.283 1032 L HA 0.775 5.114 4.340 -0.000 0.000 0.281 1032 L C -0.144 176.802 176.870 0.126 0.000 1.033 1032 L CA 0.442 55.319 54.840 0.061 0.000 0.848 1032 L CB 0.703 42.786 42.059 0.041 0.000 1.226 1032 L HN 1.056 nan 8.230 nan 0.000 0.429 1033 A N 2.603 125.517 122.820 0.157 0.000 2.601 1033 A HA 0.520 4.840 4.320 -0.000 0.000 0.291 1033 A C -0.323 177.468 177.584 0.345 0.000 1.075 1033 A CA -0.572 51.598 52.037 0.223 0.000 0.671 1033 A CB 0.713 19.818 19.000 0.175 0.000 1.277 1033 A HN 0.700 nan 8.150 nan 0.000 0.417 1034 H N 0.506 119.646 119.070 0.117 0.000 2.470 1034 H HA 0.080 4.636 4.556 -0.000 0.000 0.289 1034 H C 1.732 177.126 175.328 0.109 0.000 1.033 1034 H CA 1.142 57.249 56.048 0.097 0.000 1.331 1034 H CB -0.213 29.605 29.762 0.092 0.000 1.414 1034 H HN 0.700 nan 8.280 nan 0.000 0.545 1035 S N 0.795 116.653 115.700 0.264 0.000 2.632 1035 S HA 0.023 4.493 4.470 -0.000 0.000 0.267 1035 S C 1.138 175.804 174.600 0.110 0.000 1.193 1035 S CA -0.134 58.204 58.200 0.230 0.000 1.003 1035 S CB 0.822 64.239 63.200 0.363 0.000 1.073 1035 S HN 0.358 nan 8.310 nan 0.000 0.553 1036 D N -1.508 118.924 120.400 0.054 0.000 2.349 1036 D HA 0.168 4.808 4.640 -0.000 0.000 0.224 1036 D C 1.317 177.565 176.300 -0.087 0.000 1.029 1036 D CA 0.593 54.573 54.000 -0.033 0.000 0.879 1036 D CB -1.009 39.646 40.800 -0.241 0.000 0.906 1036 D HN 1.145 nan 8.370 nan 0.000 0.528 1037 G N 0.707 109.335 108.800 -0.287 0.000 2.179 1037 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.257 1037 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.257 1037 G C -0.155 174.386 174.900 -0.599 0.000 1.010 1037 G CA 0.191 44.775 45.100 -0.860 0.000 0.736 1037 G HN 0.542 nan 8.290 nan 0.000 0.513 1038 D N 0.659 120.762 120.400 -0.495 0.000 2.416 1038 D HA 0.546 5.185 4.640 -0.000 0.000 0.240 1038 D C 1.598 177.657 176.300 -0.401 0.000 1.250 1038 D CA 0.506 54.312 54.000 -0.324 0.000 0.967 1038 D CB 0.393 41.062 40.800 -0.220 0.000 1.059 1038 D HN 0.385 nan 8.370 nan 0.000 0.512 1039 A N 3.851 126.599 122.820 -0.121 0.000 1.972 1039 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 1039 A C 2.129 179.723 177.584 0.017 0.000 1.169 1039 A CA 1.662 53.726 52.037 0.046 0.000 0.635 1039 A CB -0.269 18.825 19.000 0.157 0.000 0.810 1039 A HN 0.596 nan 8.150 nan 0.000 0.446 1040 A N -0.653 122.165 122.820 -0.002 0.000 1.873 1040 A HA -0.095 4.224 4.320 -0.000 0.000 0.215 1040 A C 2.204 179.802 177.584 0.023 0.000 1.186 1040 A CA 1.837 53.889 52.037 0.024 0.000 0.616 1040 A CB -0.493 18.529 19.000 0.037 0.000 0.823 1040 A HN 0.421 nan 8.150 nan 0.000 0.442 1041 M N -0.574 119.019 119.600 -0.011 0.000 2.080 1041 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 1041 M C 2.003 178.394 176.300 0.152 0.000 1.068 1041 M CA 1.813 57.132 55.300 0.032 0.000 1.109 1041 M CB -1.645 30.954 32.600 -0.000 0.000 1.342 1041 M HN 0.637 nan 8.290 nan 0.000 0.405 1042 H N -0.512 118.603 119.070 0.074 0.000 2.353 1042 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 1042 H C 2.131 177.484 175.328 0.042 0.000 1.090 1042 H CA 0.929 57.030 56.048 0.089 0.000 1.327 1042 H CB 0.076 29.924 29.762 0.143 0.000 1.383 1042 H HN 0.454 nan 8.280 nan 0.000 0.508 1043 A N 1.139 124.045 122.820 0.145 0.000 1.902 1043 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 1043 A C 2.373 179.963 177.584 0.009 0.000 1.181 1043 A CA 1.085 53.141 52.037 0.032 0.000 0.623 1043 A CB -0.723 18.271 19.000 -0.009 0.000 0.818 1043 A HN 0.258 nan 8.150 nan 0.000 0.443 1044 L N -0.752 120.492 121.223 0.036 0.000 2.083 1044 L HA -0.160 4.179 4.340 -0.000 0.000 0.209 1044 L C 2.785 179.684 176.870 0.048 0.000 1.083 1044 L CA 1.714 56.574 54.840 0.032 0.000 0.752 1044 L CB -0.808 41.272 42.059 0.035 0.000 0.899 1044 L HN 0.342 nan 8.230 nan 0.000 0.433 1045 T N -1.161 113.437 114.554 0.074 0.000 2.708 1045 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 1045 T C 1.504 176.251 174.700 0.080 0.000 1.037 1045 T CA 1.486 63.638 62.100 0.087 0.000 1.146 1045 T CB -0.219 68.717 68.868 0.113 0.000 0.865 1045 T HN 0.265 nan 8.240 nan 0.000 0.435 1046 D N 1.026 121.460 120.400 0.058 0.000 2.144 1046 D HA 0.008 4.648 4.640 -0.000 0.000 0.199 1046 D C 2.295 178.607 176.300 0.021 0.000 0.984 1046 D CA 1.133 55.149 54.000 0.027 0.000 0.834 1046 D CB -0.388 40.409 40.800 -0.004 0.000 0.955 1046 D HN 0.378 nan 8.370 nan 0.000 0.465 1047 A N 0.290 123.114 122.820 0.008 0.000 1.933 1047 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 1047 A C 2.392 180.015 177.584 0.065 0.000 1.175 1047 A CA 0.855 52.904 52.037 0.020 0.000 0.628 1047 A CB -0.693 18.308 19.000 0.002 0.000 0.814 1047 A HN 0.228 nan 8.150 nan 0.000 0.444 1048 L N -0.650 120.616 121.223 0.073 0.000 2.017 1048 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 1048 L C 2.578 179.524 176.870 0.128 0.000 1.073 1048 L CA 1.157 56.059 54.840 0.103 0.000 0.745 1048 L CB -0.575 41.533 42.059 0.082 0.000 0.894 1048 L HN 0.372 nan 8.230 nan 0.000 0.432 1049 L N -1.212 120.068 121.223 0.095 0.000 2.046 1049 L HA -0.230 4.109 4.340 -0.000 0.000 0.208 1049 L C 2.821 179.750 176.870 0.099 0.000 1.077 1049 L CA 1.314 56.205 54.840 0.085 0.000 0.747 1049 L CB -0.636 41.446 42.059 0.040 0.000 0.896 1049 L HN 0.213 nan 8.230 nan 0.000 0.432 1050 S N -0.310 115.435 115.700 0.075 0.000 2.383 1050 S HA -0.172 4.297 4.470 -0.000 0.000 0.229 1050 S C 2.053 176.691 174.600 0.063 0.000 1.030 1050 S CA 1.170 59.407 58.200 0.062 0.000 1.002 1050 S CB -0.150 63.085 63.200 0.058 0.000 0.829 1050 S HN 0.455 nan 8.310 nan 0.000 0.467 1051 A N -1.036 121.839 122.820 0.092 0.000 2.178 1051 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 1051 A C 1.225 178.738 177.584 -0.119 0.000 1.157 1051 A CA 1.060 53.111 52.037 0.025 0.000 0.689 1051 A CB -0.471 18.588 19.000 0.097 0.000 0.787 1051 A HN 0.708 nan 8.150 nan 0.000 0.465 1052 Y N -1.616 118.693 120.300 0.014 0.000 2.588 1052 Y HA 0.381 4.931 4.550 -0.000 0.000 0.247 1052 Y C 1.534 177.435 175.900 0.002 0.000 1.157 1052 Y CA -0.113 57.992 58.100 0.008 0.000 1.215 1052 Y CB 0.440 38.906 38.460 0.009 0.000 1.245 1052 Y HN 0.369 nan 8.280 nan 0.000 0.534 1053 G N 1.014 109.862 108.800 0.080 0.000 2.198 1053 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 1053 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 1053 G C 0.763 175.690 174.900 0.046 0.000 1.025 1053 G CA 0.708 45.833 45.100 0.042 0.000 0.769 1053 G HN 0.468 nan 8.290 nan 0.000 0.507 1054 L N -0.522 120.738 121.223 0.061 0.000 2.554 1054 L HA 0.425 4.764 4.340 -0.000 0.000 0.226 1054 L C 1.876 178.730 176.870 -0.027 0.000 1.137 1054 L CA 0.882 55.735 54.840 0.022 0.000 0.863 1054 L CB -0.344 41.728 42.059 0.022 0.000 0.985 1054 L HN 1.035 nan 8.230 nan 0.000 0.451 1055 G N 0.544 109.331 108.800 -0.023 0.000 2.301 1055 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.194 1055 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.194 1055 G C -1.702 173.166 174.900 -0.053 0.000 1.266 1055 G CA -0.135 44.935 45.100 -0.050 0.000 1.210 1055 G HN 0.309 nan 8.290 nan 0.000 0.524 1056 D N -1.541 118.806 120.400 -0.088 0.000 2.664 1056 D HA 0.573 5.213 4.640 -0.000 0.000 0.292 1056 D C 1.618 177.844 176.300 -0.123 0.000 1.214 1056 D CA -0.104 53.851 54.000 -0.075 0.000 0.932 1056 D CB 0.277 41.045 40.800 -0.054 0.000 1.420 1056 D HN 1.278 nan 8.370 nan 0.000 0.471 1057 I N -2.666 117.857 120.570 -0.079 0.000 2.493 1057 I HA 0.163 4.333 4.170 -0.000 0.000 0.254 1057 I C 1.703 177.719 176.117 -0.169 0.000 1.160 1057 I CA 1.257 62.518 61.300 -0.066 0.000 1.445 1057 I CB -0.542 37.421 38.000 -0.063 0.000 1.086 1057 I HN 0.413 nan 8.210 nan 0.000 0.433 1058 G N 1.687 110.398 108.800 -0.148 0.000 2.448 1058 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.218 1058 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.218 1058 G C 1.569 176.382 174.900 -0.146 0.000 1.135 1058 G CA 0.702 45.721 45.100 -0.135 0.000 0.784 1058 G HN 0.401 nan 8.290 nan 0.000 0.543 1059 L N 0.141 121.264 121.223 -0.166 0.000 2.068 1059 L HA 0.245 4.585 4.340 -0.000 0.000 0.204 1059 L C 2.447 179.158 176.870 -0.265 0.000 1.076 1059 L CA 1.358 56.097 54.840 -0.168 0.000 0.753 1059 L CB -0.216 41.760 42.059 -0.139 0.000 0.910 1059 L HN 0.103 nan 8.230 nan 0.000 0.439 1060 L N -1.721 119.217 121.223 -0.475 0.000 2.307 1060 L HA 0.030 4.370 4.340 -0.000 0.000 0.211 1060 L C 0.364 176.525 176.870 -1.182 0.000 1.099 1060 L CA 0.525 54.859 54.840 -0.843 0.000 0.816 1060 L CB -0.157 41.137 42.059 -1.275 0.000 0.952 1060 L HN 0.195 nan 8.230 nan 0.000 0.455 1061 F N 0.742 120.399 119.950 -0.490 0.000 2.739 1061 F HA 0.345 4.872 4.527 -0.000 0.000 0.345 1061 F C -2.069 173.520 175.800 -0.352 0.000 1.373 1061 F CA -2.789 54.757 58.000 -0.756 0.000 1.160 1061 F CB -0.257 37.889 39.000 -1.423 0.000 1.137 1061 F HN -0.097 nan 8.300 nan 0.000 0.524 1062 P HA 0.113 nan 4.420 nan 0.000 0.275 1062 P C 0.160 177.533 177.300 0.122 0.000 1.228 1062 P CA -0.109 63.011 63.100 0.032 0.000 0.786 1062 P CB 1.372 33.090 31.700 0.029 0.000 0.927 1063 D N -0.655 119.805 120.400 0.100 0.000 2.363 1063 D HA -0.111 4.529 4.640 -0.000 0.000 0.226 1063 D C 1.325 177.696 176.300 0.119 0.000 1.020 1063 D CA 0.705 54.792 54.000 0.144 0.000 0.892 1063 D CB -1.065 39.825 40.800 0.150 0.000 0.900 1063 D HN 0.371 nan 8.370 nan 0.000 0.531 1064 T N -3.287 111.323 114.554 0.094 0.000 3.051 1064 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 1064 T C 0.611 175.348 174.700 0.062 0.000 1.127 1064 T CA 0.426 62.565 62.100 0.066 0.000 1.107 1064 T CB -0.259 68.639 68.868 0.050 0.000 0.898 1064 T HN 0.067 nan 8.240 nan 0.000 0.517 1065 D N 2.298 122.757 120.400 0.098 0.000 2.274 1065 D HA 0.235 4.875 4.640 -0.000 0.000 0.239 1065 D C -1.566 174.726 176.300 -0.013 0.000 1.104 1065 D CA -2.640 51.388 54.000 0.047 0.000 0.840 1065 D CB 2.144 43.013 40.800 0.115 0.000 1.100 1065 D HN -0.020 nan 8.370 nan 0.000 0.477 1066 P HA -0.142 nan 4.420 nan 0.000 0.218 1066 P C 0.909 178.114 177.300 -0.158 0.000 1.146 1066 P CA 0.907 63.960 63.100 -0.078 0.000 0.813 1066 P CB 0.349 32.000 31.700 -0.081 0.000 0.778 1067 R N -1.636 118.635 120.500 -0.381 0.000 2.189 1067 R HA -0.039 4.301 4.340 -0.000 0.000 0.218 1067 R C 1.882 177.930 176.300 -0.419 0.000 1.074 1067 R CA 1.337 57.061 56.100 -0.628 0.000 0.991 1067 R CB -0.512 29.061 30.300 -1.212 0.000 0.883 1067 R HN 0.381 nan 8.270 nan 0.000 0.457 1068 W N 0.305 121.712 121.300 0.177 0.000 2.901 1068 W HA 0.248 4.908 4.660 -0.000 0.000 0.281 1068 W C 0.623 177.305 176.519 0.271 0.000 1.167 1068 W CA -1.130 56.398 57.345 0.306 0.000 1.506 1068 W CB 0.402 30.028 29.460 0.276 0.000 0.985 1068 W HN -0.161 nan 8.180 nan 0.000 0.590 1069 R N 1.408 122.099 120.500 0.318 0.000 2.522 1069 R HA 0.307 4.647 4.340 -0.000 0.000 0.284 1069 R C 1.294 177.712 176.300 0.196 0.000 1.032 1069 R CA 1.524 57.766 56.100 0.237 0.000 1.049 1069 R CB 0.267 30.650 30.300 0.138 0.000 0.956 1069 R HN 0.256 nan 8.270 nan 0.000 0.422 1070 G N 2.337 111.252 108.800 0.192 0.000 2.184 1070 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.264 1070 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.264 1070 G C -0.125 174.827 174.900 0.087 0.000 0.975 1070 G CA 0.321 45.490 45.100 0.115 0.000 0.642 1070 G HN 0.632 nan 8.290 nan 0.000 0.536 1071 E N 0.482 120.772 120.200 0.150 0.000 2.319 1071 E HA 0.335 4.685 4.350 -0.000 0.000 0.268 1071 E C 0.874 177.351 176.600 -0.204 0.000 1.050 1071 E CA -0.709 55.691 56.400 -0.000 0.000 0.878 1071 E CB 0.715 30.462 29.700 0.078 0.000 1.066 1071 E HN 0.355 nan 8.360 nan 0.000 0.406 1072 R N 0.656 120.975 120.500 -0.300 0.000 2.640 1072 R HA 0.012 4.352 4.340 -0.000 0.000 0.270 1072 R C 1.306 177.200 176.300 -0.678 0.000 1.024 1072 R CA 0.029 55.888 56.100 -0.401 0.000 1.085 1072 R CB 0.341 30.442 30.300 -0.332 0.000 0.963 1072 R HN 0.486 nan 8.270 nan 0.000 0.426 1073 S N 1.550 116.939 115.700 -0.519 0.000 2.419 1073 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 1073 S C 1.615 175.927 174.600 -0.481 0.000 1.019 1073 S CA 1.451 59.358 58.200 -0.487 0.000 0.982 1073 S CB -0.119 63.036 63.200 -0.076 0.000 0.789 1073 S HN 0.686 nan 8.310 nan 0.000 0.490 1074 E N 0.988 120.971 120.200 -0.362 0.000 2.204 1074 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 1074 E C 1.717 178.142 176.600 -0.292 0.000 0.990 1074 E CA 0.864 57.115 56.400 -0.248 0.000 0.821 1074 E CB -0.027 29.570 29.700 -0.171 0.000 0.750 1074 E HN 0.311 nan 8.360 nan 0.000 0.477 1075 V N 0.758 120.404 119.914 -0.448 0.000 2.343 1075 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 1075 V C 1.944 177.828 176.094 -0.351 0.000 1.051 1075 V CA 1.712 63.815 62.300 -0.329 0.000 1.036 1075 V CB -0.645 31.007 31.823 -0.284 0.000 0.654 1075 V HN 0.308 nan 8.190 nan 0.000 0.451 1076 F N -0.495 119.128 119.950 -0.544 0.000 2.146 1076 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 1076 F C 2.080 177.507 175.800 -0.621 0.000 1.096 1076 F CA 0.752 58.042 58.000 -1.184 0.000 1.275 1076 F CB -1.474 36.676 39.000 -1.417 0.000 1.008 1076 F HN 0.088 nan 8.300 nan 0.000 0.480 1077 L N 0.659 121.778 121.223 -0.172 0.000 2.013 1077 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 1077 L C 2.511 179.352 176.870 -0.048 0.000 1.073 1077 L CA 1.851 56.651 54.840 -0.067 0.000 0.753 1077 L CB -0.513 41.517 42.059 -0.048 0.000 0.890 1077 L HN 0.001 nan 8.230 nan 0.000 0.432 1078 R N -0.887 119.573 120.500 -0.068 0.000 2.092 1078 R HA -0.184 4.156 4.340 -0.000 0.000 0.231 1078 R C 2.209 178.521 176.300 0.021 0.000 1.119 1078 R CA 1.305 57.394 56.100 -0.019 0.000 0.970 1078 R CB -0.301 29.989 30.300 -0.016 0.000 0.864 1078 R HN 0.419 nan 8.270 nan 0.000 0.440 1079 E N 1.083 121.296 120.200 0.021 0.000 2.072 1079 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 1079 E C 1.799 178.481 176.600 0.136 0.000 0.985 1079 E CA 1.533 58.007 56.400 0.122 0.000 0.801 1079 E CB -0.124 29.682 29.700 0.177 0.000 0.750 1079 E HN 0.296 nan 8.360 nan 0.000 0.452 1080 A N 0.445 123.349 122.820 0.141 0.000 1.933 1080 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 1080 A C 2.302 179.914 177.584 0.047 0.000 1.175 1080 A CA 1.864 53.976 52.037 0.124 0.000 0.628 1080 A CB -0.585 18.497 19.000 0.137 0.000 0.814 1080 A HN 0.376 nan 8.150 nan 0.000 0.444 1081 M N -1.481 118.138 119.600 0.032 0.000 2.086 1081 M HA -0.166 4.313 4.480 -0.000 0.000 0.261 1081 M C 2.438 178.736 176.300 -0.003 0.000 1.067 1081 M CA 1.914 57.220 55.300 0.010 0.000 1.116 1081 M CB -0.357 32.250 32.600 0.011 0.000 1.348 1081 M HN 0.463 nan 8.290 nan 0.000 0.407 1082 R N 0.917 121.428 120.500 0.019 0.000 2.096 1082 R HA -0.171 4.169 4.340 -0.000 0.000 0.240 1082 R C 2.030 178.323 176.300 -0.012 0.000 1.139 1082 R CA 1.631 57.741 56.100 0.017 0.000 0.952 1082 R CB -0.425 29.908 30.300 0.056 0.000 0.854 1082 R HN 0.363 nan 8.270 nan 0.000 0.436 1083 L N 0.440 121.659 121.223 -0.006 0.000 2.046 1083 L HA -0.172 4.167 4.340 -0.000 0.000 0.208 1083 L C 2.550 179.324 176.870 -0.159 0.000 1.077 1083 L CA 1.372 56.182 54.840 -0.050 0.000 0.747 1083 L CB -0.530 41.514 42.059 -0.024 0.000 0.896 1083 L HN 0.224 nan 8.230 nan 0.000 0.432 1084 V N -3.393 116.394 119.914 -0.211 0.000 2.488 1084 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 1084 V C 2.028 177.902 176.094 -0.366 0.000 1.046 1084 V CA 1.239 63.250 62.300 -0.481 0.000 1.053 1084 V CB -0.646 30.945 31.823 -0.387 0.000 0.679 1084 V HN 0.398 nan 8.190 nan 0.000 0.458 1085 E N 1.446 121.545 120.200 -0.168 0.000 2.110 1085 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 1085 E C 2.348 178.894 176.600 -0.090 0.000 0.988 1085 E CA 1.446 57.788 56.400 -0.097 0.000 0.804 1085 E CB -0.429 29.244 29.700 -0.044 0.000 0.745 1085 E HN 0.719 nan 8.360 nan 0.000 0.458 1086 A N 1.010 123.776 122.820 -0.091 0.000 2.070 1086 A HA -0.142 4.177 4.320 -0.000 0.000 0.220 1086 A C 1.810 179.349 177.584 -0.076 0.000 1.159 1086 A CA 1.043 53.043 52.037 -0.063 0.000 0.656 1086 A CB -0.213 18.761 19.000 -0.044 0.000 0.800 1086 A HN 0.066 nan 8.150 nan 0.000 0.453 1087 R N -1.582 118.826 120.500 -0.154 0.000 2.388 1087 R HA 0.279 4.618 4.340 -0.000 0.000 0.247 1087 R C 1.038 177.314 176.300 -0.039 0.000 0.931 1087 R CA 0.499 56.526 56.100 -0.121 0.000 1.082 1087 R CB 0.123 30.271 30.300 -0.254 0.000 1.135 1087 R HN 0.618 nan 8.270 nan 0.000 0.525 1088 G N 0.362 109.135 108.800 -0.044 0.000 2.159 1088 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.227 1088 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.227 1088 G C 0.225 175.152 174.900 0.046 0.000 0.986 1088 G CA -0.125 44.986 45.100 0.018 0.000 0.651 1088 G HN 0.465 nan 8.290 nan 0.000 0.523 1089 A N 0.053 122.876 122.820 0.006 0.000 2.462 1089 A HA 0.590 4.910 4.320 -0.000 0.000 0.243 1089 A C 0.534 178.148 177.584 0.051 0.000 1.076 1089 A CA 0.630 52.716 52.037 0.082 0.000 0.773 1089 A CB 0.297 19.306 19.000 0.015 0.000 1.010 1089 A HN 0.425 nan 8.150 nan 0.000 0.493 1090 K N 2.180 122.625 120.400 0.075 0.000 2.521 1090 K HA 0.323 4.643 4.320 -0.000 0.000 0.248 1090 K C -1.026 175.608 176.600 0.057 0.000 0.978 1090 K CA -0.627 55.690 56.287 0.050 0.000 0.947 1090 K CB 1.480 34.005 32.500 0.042 0.000 1.165 1090 K HN 0.592 nan 8.250 nan 0.000 0.445 1091 L N 3.755 125.008 121.223 0.050 0.000 2.499 1091 L HA 0.008 4.348 4.340 -0.000 0.000 0.273 1091 L C 0.405 177.299 176.870 0.040 0.000 1.195 1091 L CA 0.336 55.207 54.840 0.052 0.000 0.882 1091 L CB 0.542 42.627 42.059 0.044 0.000 1.133 1091 L HN 0.672 nan 8.230 nan 0.000 0.483 1092 L N 3.003 124.249 121.223 0.040 0.000 2.547 1092 L HA 0.411 4.751 4.340 -0.000 0.000 0.218 1092 L C 0.151 177.037 176.870 0.026 0.000 1.048 1092 L CA 0.812 55.670 54.840 0.030 0.000 0.859 1092 L CB -0.053 42.024 42.059 0.030 0.000 1.128 1092 L HN 0.861 nan 8.230 nan 0.000 0.483 1093 Q N -0.895 118.924 119.800 0.030 0.000 2.545 1093 Q HA 0.634 4.974 4.340 -0.000 0.000 0.273 1093 Q C -2.044 173.974 176.000 0.030 0.000 0.975 1093 Q CA -0.228 55.590 55.803 0.025 0.000 0.876 1093 Q CB 1.963 30.715 28.738 0.022 0.000 1.472 1093 Q HN 0.159 nan 8.270 nan 0.000 0.389 1094 A N 1.766 124.601 122.820 0.025 0.000 2.381 1094 A HA 0.740 5.060 4.320 -0.000 0.000 0.299 1094 A C -1.362 176.234 177.584 0.021 0.000 1.049 1094 A CA -0.396 51.658 52.037 0.028 0.000 0.715 1094 A CB 2.113 21.129 19.000 0.026 0.000 1.222 1094 A HN 0.395 nan 8.150 nan 0.000 0.428 1095 S N 2.363 118.079 115.700 0.027 0.000 2.552 1095 S HA 0.792 5.262 4.470 -0.000 0.000 0.314 1095 S C -0.721 173.895 174.600 0.026 0.000 1.099 1095 S CA -0.520 57.691 58.200 0.019 0.000 1.070 1095 S CB 0.201 63.414 63.200 0.022 0.000 0.998 1095 S HN 1.370 nan 8.310 nan 0.000 0.474 1096 L N 2.251 123.481 121.223 0.012 0.000 2.469 1096 L HA 0.940 5.280 4.340 -0.000 0.000 0.256 1096 L C -1.655 175.225 176.870 0.017 0.000 1.006 1096 L CA -1.120 53.734 54.840 0.023 0.000 0.832 1096 L CB 1.868 43.942 42.059 0.025 0.000 1.421 1096 L HN 0.311 nan 8.230 nan 0.000 0.410 1097 V N 2.541 122.479 119.914 0.039 0.000 2.495 1097 V HA 0.515 4.634 4.120 -0.000 0.000 0.298 1097 V C -0.135 176.014 176.094 0.091 0.000 1.031 1097 V CA -0.368 61.962 62.300 0.051 0.000 0.871 1097 V CB 1.748 33.602 31.823 0.052 0.000 0.988 1097 V HN 0.587 nan 8.190 nan 0.000 0.432 1098 L N 3.792 125.109 121.223 0.156 0.000 2.296 1098 L HA 0.598 4.938 4.340 -0.000 0.000 0.286 1098 L C 0.014 176.980 176.870 0.160 0.000 1.023 1098 L CA -0.262 54.682 54.840 0.173 0.000 0.812 1098 L CB 1.866 44.067 42.059 0.237 0.000 1.223 1098 L HN 0.554 nan 8.230 nan 0.000 0.421 1099 T N 5.512 120.131 114.554 0.109 0.000 2.756 1099 T HA 0.717 5.066 4.350 -0.000 0.000 0.290 1099 T C -0.494 174.251 174.700 0.076 0.000 0.985 1099 T CA -0.415 61.739 62.100 0.090 0.000 0.955 1099 T CB 0.792 69.703 68.868 0.071 0.000 0.930 1099 T HN 0.530 nan 8.240 nan 0.000 0.451 1100 L N 0.639 121.900 121.223 0.063 0.000 2.643 1100 L HA 0.572 4.911 4.340 -0.000 0.000 0.257 1100 L C -0.723 176.163 176.870 0.027 0.000 0.922 1100 L CA -0.978 53.887 54.840 0.042 0.000 0.909 1100 L CB 1.625 43.697 42.059 0.022 0.000 1.424 1100 L HN 0.156 nan 8.230 nan 0.000 0.422 1101 D N 1.523 121.939 120.400 0.026 0.000 2.123 1101 D HA 0.016 4.656 4.640 -0.000 0.000 0.200 1101 D C 0.211 176.513 176.300 0.002 0.000 0.976 1101 D CA 1.631 55.642 54.000 0.019 0.000 0.831 1101 D CB 0.182 40.995 40.800 0.022 0.000 0.974 1101 D HN 0.668 nan 8.370 nan 0.000 0.469 1102 R N -0.682 119.812 120.500 -0.009 0.000 2.739 1102 R HA 0.530 4.870 4.340 -0.000 0.000 0.271 1102 R C -2.827 173.448 176.300 -0.041 0.000 1.010 1102 R CA -1.571 54.515 56.100 -0.024 0.000 0.897 1102 R CB 1.132 31.421 30.300 -0.018 0.000 1.236 1102 R HN -0.170 nan 8.270 nan 0.000 0.466 1103 P HA 0.121 nan 4.420 nan 0.000 0.279 1103 P C -0.956 176.313 177.300 -0.051 0.000 1.282 1103 P CA -0.556 62.520 63.100 -0.039 0.000 0.788 1103 P CB 0.686 32.368 31.700 -0.030 0.000 1.139 1104 K N 0.723 121.102 120.400 -0.035 0.000 2.416 1104 K HA 0.124 4.444 4.320 -0.000 0.000 0.283 1104 K C 1.077 177.626 176.600 -0.085 0.000 1.037 1104 K CA 0.014 56.267 56.287 -0.056 0.000 0.995 1104 K CB 0.199 32.677 32.500 -0.037 0.000 0.938 1104 K HN 0.411 nan 8.250 nan 0.000 0.475 1105 L N 2.312 123.389 121.223 -0.243 0.000 2.477 1105 L HA 0.016 4.356 4.340 -0.000 0.000 0.220 1105 L C 2.180 178.870 176.870 -0.299 0.000 1.106 1105 L CA 0.357 54.941 54.840 -0.427 0.000 0.851 1105 L CB -0.143 41.161 42.059 -1.258 0.000 0.994 1105 L HN 0.920 nan 8.230 nan 0.000 0.462 1106 G N 1.991 110.732 108.800 -0.098 0.000 2.505 1106 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 1106 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 1106 G C -0.733 174.155 174.900 -0.020 0.000 1.145 1106 G CA 0.796 45.945 45.100 0.083 0.000 0.761 1106 G HN 0.339 nan 8.290 nan 0.000 0.571 1107 P HA 0.053 nan 4.420 nan 0.000 0.230 1107 P C 0.479 177.530 177.300 -0.415 0.000 1.158 1107 P CA 0.870 63.785 63.100 -0.307 0.000 0.769 1107 P CB 0.008 31.457 31.700 -0.418 0.000 0.807 1108 H N -2.329 116.729 119.070 -0.019 0.000 2.586 1108 H HA 0.256 4.812 4.556 -0.000 0.000 0.273 1108 H C 2.010 177.377 175.328 0.064 0.000 0.997 1108 H CA -0.278 55.766 56.048 -0.007 0.000 1.177 1108 H CB 0.119 29.843 29.762 -0.064 0.000 1.471 1108 H HN -0.067 nan 8.280 nan 0.000 0.538 1109 R N 1.783 122.406 120.500 0.205 0.000 2.094 1109 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 1109 R C 2.129 178.539 176.300 0.183 0.000 1.137 1109 R CA 1.899 58.183 56.100 0.307 0.000 0.943 1109 R CB 0.019 30.492 30.300 0.287 0.000 0.850 1109 R HN 0.220 nan 8.270 nan 0.000 0.433 1110 K N -0.262 120.206 120.400 0.113 0.000 2.032 1110 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 1110 K C 1.925 178.573 176.600 0.080 0.000 1.048 1110 K CA 1.605 57.938 56.287 0.076 0.000 0.927 1110 K CB -0.207 32.323 32.500 0.049 0.000 0.712 1110 K HN 0.293 nan 8.250 nan 0.000 0.441 1111 A N 1.206 124.083 122.820 0.094 0.000 1.933 1111 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 1111 A C 2.128 179.763 177.584 0.085 0.000 1.175 1111 A CA 1.235 53.323 52.037 0.084 0.000 0.628 1111 A CB -0.490 18.570 19.000 0.099 0.000 0.814 1111 A HN 0.322 nan 8.150 nan 0.000 0.444 1112 L N -0.730 120.565 121.223 0.120 0.000 2.027 1112 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 1112 L C 2.507 179.436 176.870 0.099 0.000 1.074 1112 L CA 0.959 55.870 54.840 0.119 0.000 0.745 1112 L CB -0.524 41.653 42.059 0.196 0.000 0.898 1112 L HN 0.230 nan 8.230 nan 0.000 0.433 1113 V N -0.319 119.654 119.914 0.099 0.000 2.343 1113 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 1113 V C 2.091 178.211 176.094 0.043 0.000 1.051 1113 V CA 1.763 64.099 62.300 0.060 0.000 1.036 1113 V CB -0.554 31.296 31.823 0.045 0.000 0.654 1113 V HN 0.413 nan 8.190 nan 0.000 0.451 1114 D N -0.193 120.234 120.400 0.045 0.000 2.123 1114 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 1114 D C 2.421 178.737 176.300 0.027 0.000 0.992 1114 D CA 1.813 55.833 54.000 0.032 0.000 0.833 1114 D CB -0.331 40.489 40.800 0.033 0.000 0.954 1114 D HN 0.404 nan 8.370 nan 0.000 0.455 1115 S N -0.357 115.362 115.700 0.032 0.000 2.348 1115 S HA -0.084 4.386 4.470 -0.000 0.000 0.221 1115 S C 2.108 176.719 174.600 0.018 0.000 1.033 1115 S CA 0.709 58.922 58.200 0.023 0.000 1.010 1115 S CB -0.295 62.920 63.200 0.025 0.000 0.891 1115 S HN 0.185 nan 8.310 nan 0.000 0.442 1116 L N 0.996 122.235 121.223 0.026 0.000 2.083 1116 L HA -0.066 4.273 4.340 -0.000 0.000 0.209 1116 L C 2.864 179.744 176.870 0.016 0.000 1.083 1116 L CA 1.477 56.330 54.840 0.021 0.000 0.752 1116 L CB -0.770 41.306 42.059 0.028 0.000 0.899 1116 L HN 0.416 nan 8.230 nan 0.000 0.433 1117 S N -0.092 115.619 115.700 0.018 0.000 2.368 1117 S HA -0.242 4.228 4.470 -0.000 0.000 0.225 1117 S C 2.187 176.794 174.600 0.011 0.000 1.030 1117 S CA 1.391 59.600 58.200 0.014 0.000 0.999 1117 S CB -0.121 63.088 63.200 0.015 0.000 0.844 1117 S HN 0.318 nan 8.310 nan 0.000 0.459 1118 R N -0.495 120.011 120.500 0.010 0.000 2.062 1118 R HA 0.028 4.367 4.340 -0.000 0.000 0.229 1118 R C 2.110 178.412 176.300 0.003 0.000 1.128 1118 R CA 1.363 57.467 56.100 0.006 0.000 0.960 1118 R CB -0.332 29.971 30.300 0.006 0.000 0.855 1118 R HN 0.360 nan 8.270 nan 0.000 0.432 1119 L N 0.276 121.499 121.223 0.000 0.000 2.027 1119 L HA -0.084 4.255 4.340 -0.000 0.000 0.206 1119 L C 2.119 178.989 176.870 -0.000 0.000 1.074 1119 L CA 1.754 56.591 54.840 -0.006 0.000 0.745 1119 L CB -0.347 41.705 42.059 -0.012 0.000 0.898 1119 L HN 0.237 nan 8.230 nan 0.000 0.433 1120 M N -1.316 118.287 119.600 0.006 0.000 2.495 1120 M HA 0.111 4.591 4.480 -0.000 0.000 0.237 1120 M C -0.013 176.294 176.300 0.011 0.000 1.131 1120 M CA 0.036 55.342 55.300 0.010 0.000 1.032 1120 M CB 0.098 32.707 32.600 0.015 0.000 1.513 1120 M HN 0.061 nan 8.290 nan 0.000 0.488 1121 R N 1.349 121.855 120.500 0.009 0.000 3.264 1121 R HA -0.141 4.199 4.340 -0.000 0.000 0.251 1121 R C -1.184 175.123 176.300 0.012 0.000 0.971 1121 R CA 0.391 56.497 56.100 0.010 0.000 0.658 1121 R CB -2.384 27.921 30.300 0.009 0.000 1.095 1121 R HN 0.415 nan 8.270 nan 0.000 0.443 1122 L N 0.641 121.871 121.223 0.012 0.000 2.342 1122 L HA 0.603 4.943 4.340 -0.000 0.000 0.271 1122 L C -1.754 175.123 176.870 0.011 0.000 1.008 1122 L CA -2.453 52.395 54.840 0.013 0.000 0.818 1122 L CB 1.829 43.897 42.059 0.015 0.000 1.296 1122 L HN -0.111 nan 8.230 nan 0.000 0.427 1123 P HA 0.067 nan 4.420 nan 0.000 0.272 1123 P C -0.365 176.940 177.300 0.008 0.000 1.240 1123 P CA -0.328 62.777 63.100 0.009 0.000 0.791 1123 P CB 0.746 32.450 31.700 0.008 0.000 0.978 1124 Q N 0.652 120.456 119.800 0.007 0.000 2.224 1124 Q HA -0.139 4.201 4.340 -0.000 0.000 0.203 1124 Q C 1.379 177.380 176.000 0.002 0.000 0.970 1124 Q CA 1.480 57.287 55.803 0.006 0.000 0.865 1124 Q CB -0.227 28.516 28.738 0.008 0.000 0.922 1124 Q HN 0.642 nan 8.270 nan 0.000 0.445 1125 D N -0.273 120.128 120.400 0.002 0.000 2.371 1125 D HA -0.132 4.508 4.640 -0.000 0.000 0.221 1125 D C 1.178 177.478 176.300 -0.000 0.000 0.986 1125 D CA 0.447 54.446 54.000 -0.001 0.000 0.899 1125 D CB 0.068 40.869 40.800 0.001 0.000 0.902 1125 D HN 0.043 nan 8.370 nan 0.000 0.530 1126 R N 0.211 120.713 120.500 0.003 0.000 2.432 1126 R HA 0.246 4.586 4.340 -0.000 0.000 0.260 1126 R C -0.001 176.303 176.300 0.007 0.000 0.935 1126 R CA -0.350 55.754 56.100 0.006 0.000 1.080 1126 R CB 0.900 31.206 30.300 0.010 0.000 1.155 1126 R HN 0.195 nan 8.270 nan 0.000 0.531 1127 I N 0.880 121.452 120.570 0.003 0.000 2.328 1127 I HA 0.271 4.441 4.170 -0.000 0.000 0.287 1127 I C 0.567 176.676 176.117 -0.014 0.000 1.012 1127 I CA -0.553 60.748 61.300 0.001 0.000 1.195 1127 I CB 1.275 39.278 38.000 0.005 0.000 1.350 1127 I HN -0.044 nan 8.210 nan 0.000 0.464 1128 G N 7.245 116.035 108.800 -0.016 0.000 2.873 1128 G HA2 0.479 4.439 3.960 -0.000 0.000 0.340 1128 G HA3 0.479 4.439 3.960 -0.000 0.000 0.340 1128 G C -0.975 173.889 174.900 -0.061 0.000 1.171 1128 G CA -0.260 44.817 45.100 -0.037 0.000 1.113 1128 G HN 0.401 nan 8.290 nan 0.000 0.471 1129 L N 3.373 124.530 121.223 -0.110 0.000 2.296 1129 L HA 0.814 5.154 4.340 -0.000 0.000 0.286 1129 L C 0.333 176.973 176.870 -0.383 0.000 1.023 1129 L CA -0.316 54.415 54.840 -0.181 0.000 0.812 1129 L CB 1.812 43.784 42.059 -0.144 0.000 1.223 1129 L HN 0.435 nan 8.230 nan 0.000 0.421 1130 T N 0.968 115.304 114.554 -0.363 0.000 2.906 1130 T HA 0.736 5.085 4.350 -0.000 0.000 0.295 1130 T C -0.688 173.797 174.700 -0.359 0.000 1.061 1130 T CA -0.555 61.275 62.100 -0.451 0.000 1.000 1130 T CB 1.217 69.974 68.868 -0.185 0.000 1.103 1130 T HN 0.194 nan 8.240 nan 0.000 0.486 1131 F N 0.686 120.650 119.950 0.024 0.000 2.522 1131 F HA 0.800 5.327 4.527 -0.000 0.000 0.324 1131 F C 0.400 176.214 175.800 0.023 0.000 1.077 1131 F CA -1.147 56.868 58.000 0.025 0.000 0.944 1131 F CB 2.005 41.022 39.000 0.027 0.000 1.175 1131 F HN 0.435 nan 8.300 nan 0.000 0.468 1132 K N 0.355 120.886 120.400 0.218 0.000 2.532 1132 K HA 0.484 4.804 4.320 -0.000 0.000 0.265 1132 K C -0.537 176.123 176.600 0.100 0.000 0.948 1132 K CA -0.763 55.600 56.287 0.128 0.000 0.842 1132 K CB 2.219 34.771 32.500 0.086 0.000 1.392 1132 K HN 0.754 nan 8.250 nan 0.000 0.436 1133 T N -2.452 112.145 114.554 0.072 0.000 2.824 1133 T HA 0.121 4.471 4.350 -0.000 0.000 0.277 1133 T C 1.177 175.906 174.700 0.048 0.000 0.975 1133 T CA -0.155 61.977 62.100 0.053 0.000 0.966 1133 T CB 0.842 69.734 68.868 0.040 0.000 1.054 1133 T HN 0.535 nan 8.240 nan 0.000 0.533 1134 S N -0.890 114.836 115.700 0.043 0.000 2.575 1134 S HA 0.100 4.570 4.470 -0.000 0.000 0.215 1134 S C 0.622 175.240 174.600 0.031 0.000 0.966 1134 S CA 0.038 58.261 58.200 0.038 0.000 0.911 1134 S CB -0.740 62.486 63.200 0.042 0.000 0.780 1134 S HN 0.783 nan 8.310 nan 0.000 0.514 1135 E N 0.353 120.571 120.200 0.029 0.000 2.539 1135 E HA -0.233 4.117 4.350 -0.000 0.000 0.253 1135 E C 0.933 177.546 176.600 0.022 0.000 1.145 1135 E CA 0.879 57.293 56.400 0.024 0.000 0.738 1135 E CB -1.950 27.763 29.700 0.022 0.000 1.308 1135 E HN 1.145 nan 8.360 nan 0.000 0.409 1136 G N -0.785 108.030 108.800 0.025 0.000 2.176 1136 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.253 1136 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.253 1136 G C 0.687 175.602 174.900 0.024 0.000 0.979 1136 G CA 0.438 45.553 45.100 0.024 0.000 0.641 1136 G HN 0.293 nan 8.290 nan 0.000 0.530 1137 L N 0.609 121.846 121.223 0.023 0.000 2.240 1137 L HA 0.688 5.028 4.340 -0.000 0.000 0.211 1137 L C 1.781 178.662 176.870 0.018 0.000 1.106 1137 L CA 2.412 57.261 54.840 0.016 0.000 0.793 1137 L CB -0.056 42.009 42.059 0.010 0.000 0.927 1137 L HN 1.150 nan 8.230 nan 0.000 0.446 1138 A N -1.037 121.805 122.820 0.036 0.000 3.422 1138 A HA 0.469 4.788 4.320 -0.000 0.000 0.271 1138 A C -1.997 175.650 177.584 0.105 0.000 1.104 1138 A CA -0.431 51.644 52.037 0.064 0.000 0.899 1138 A CB -0.121 18.893 19.000 0.024 0.000 1.309 1138 A HN 0.101 nan 8.150 nan 0.000 0.580 1139 P HA -0.011 nan 4.420 nan 0.000 0.226 1139 P C 0.710 178.051 177.300 0.068 0.000 1.153 1139 P CA 1.068 64.208 63.100 0.066 0.000 0.777 1139 P CB 0.370 32.098 31.700 0.046 0.000 0.794 1140 S N -1.263 114.503 115.700 0.110 0.000 2.664 1140 S HA 0.182 4.652 4.470 -0.000 0.000 0.245 1140 S C 0.213 174.765 174.600 -0.081 0.000 1.019 1140 S CA -0.410 57.803 58.200 0.021 0.000 0.996 1140 S CB -0.179 63.013 63.200 -0.014 0.000 0.878 1140 S HN 0.291 nan 8.310 nan 0.000 0.493 1141 H N -0.274 118.811 119.070 0.025 0.000 2.865 1141 H HA 0.481 5.037 4.556 -0.000 0.000 0.372 1141 H C -1.123 174.226 175.328 0.035 0.000 1.173 1141 H CA -0.630 55.440 56.048 0.036 0.000 1.147 1141 H CB 2.027 31.807 29.762 0.031 0.000 1.805 1141 H HN 0.050 nan 8.280 nan 0.000 0.553 1142 V N 2.122 122.139 119.914 0.171 0.000 2.427 1142 V HA 0.272 4.392 4.120 -0.000 0.000 0.286 1142 V C -0.889 175.288 176.094 0.138 0.000 1.034 1142 V CA -0.205 62.170 62.300 0.124 0.000 0.893 1142 V CB 1.493 33.367 31.823 0.085 0.000 0.982 1142 V HN 0.734 nan 8.190 nan 0.000 0.452 1143 Q N 4.549 124.409 119.800 0.100 0.000 2.394 1143 Q HA 0.853 5.193 4.340 -0.000 0.000 0.273 1143 Q C -1.036 175.005 176.000 0.069 0.000 1.089 1143 Q CA -0.711 55.137 55.803 0.074 0.000 0.812 1143 Q CB 2.432 31.200 28.738 0.050 0.000 1.353 1143 Q HN 0.958 nan 8.270 nan 0.000 0.438 1144 A N 2.050 124.900 122.820 0.051 0.000 2.422 1144 A HA 0.771 5.090 4.320 -0.000 0.000 0.302 1144 A C -1.189 176.395 177.584 0.000 0.000 1.041 1144 A CA -0.712 51.350 52.037 0.042 0.000 0.708 1144 A CB 1.385 20.412 19.000 0.046 0.000 1.257 1144 A HN 0.691 nan 8.150 nan 0.000 0.414 1145 R N 0.761 121.260 120.500 -0.002 0.000 2.561 1145 R HA 0.728 5.068 4.340 -0.000 0.000 0.297 1145 R C -0.801 175.468 176.300 -0.052 0.000 0.969 1145 R CA -0.488 55.573 56.100 -0.065 0.000 0.879 1145 R CB 2.431 32.757 30.300 0.042 0.000 1.178 1145 R HN 0.919 nan 8.270 nan 0.000 0.445 1146 A N 2.493 125.215 122.820 -0.163 0.000 2.414 1146 A HA 0.683 5.002 4.320 -0.000 0.000 0.306 1146 A C -0.957 176.624 177.584 -0.004 0.000 1.054 1146 A CA -0.656 51.349 52.037 -0.054 0.000 0.724 1146 A CB 1.786 20.759 19.000 -0.046 0.000 1.267 1146 A HN 0.386 nan 8.150 nan 0.000 0.418 1147 V N 2.204 122.175 119.914 0.096 0.000 2.555 1147 V HA 0.674 4.794 4.120 -0.000 0.000 0.302 1147 V C -0.060 176.083 176.094 0.081 0.000 1.038 1147 V CA -0.491 61.895 62.300 0.144 0.000 0.887 1147 V CB 1.575 33.495 31.823 0.163 0.000 0.991 1147 V HN 1.139 nan 8.190 nan 0.000 0.434 1148 V N 3.082 123.044 119.914 0.079 0.000 2.769 1148 V HA 0.840 4.960 4.120 -0.000 0.000 0.312 1148 V C -1.037 175.093 176.094 0.061 0.000 1.061 1148 V CA -0.961 61.377 62.300 0.063 0.000 0.931 1148 V CB 1.877 33.739 31.823 0.065 0.000 1.010 1148 V HN 0.666 nan 8.190 nan 0.000 0.433 1149 L N 4.363 125.617 121.223 0.052 0.000 2.362 1149 L HA 0.866 5.206 4.340 -0.000 0.000 0.275 1149 L C -1.138 175.763 176.870 0.052 0.000 0.998 1149 L CA -0.251 54.615 54.840 0.044 0.000 0.820 1149 L CB 1.493 43.572 42.059 0.033 0.000 1.270 1149 L HN 0.793 nan 8.230 nan 0.000 0.415 1150 L N 4.430 125.687 121.223 0.056 0.000 2.401 1150 L HA 0.812 5.152 4.340 -0.000 0.000 0.266 1150 L C -0.811 176.096 176.870 0.061 0.000 0.991 1150 L CA -0.437 54.449 54.840 0.077 0.000 0.818 1150 L CB 2.007 44.150 42.059 0.139 0.000 1.321 1150 L HN 0.655 nan 8.230 nan 0.000 0.413 1151 D N 0.000 120.437 120.400 0.062 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 40.830 40.800 0.050 0.000 0.688 1151 D HN 0.000 nan 8.370 nan 0.000 0.683