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 2bw7_1_B DATA FIRST_RESID 1004 DATA SEQUENCE MRPEPRLITI LFSDIVGFTR MSNALQSQGV AELLNEYLGE MTRAVFENQG DATA SEQUENCE TVDKFVGDAI MALYGAPEEM SPSEQVRRAI ATARQMLVAL EKLNQGWQER DATA SEQUENCE GLVGRXXXPP VRFRCGIHQG MAVVGLFGSQ ERSDFTAIGP SVNIAARLQE DATA SEQUENCE ATAPNSIMVS AMVAQYVPDE EIIKREFLEL KGIDEPVMTC VINPNM 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 1004 M HA 0.000 nan 4.480 nan 0.000 0.227 1004 M C 0.000 176.318 176.300 0.030 0.000 1.140 1004 M CA 0.000 55.369 55.300 0.115 0.000 0.988 1004 M CB 0.000 32.767 32.600 0.278 0.000 1.302 1005 R N 4.024 124.514 120.500 -0.016 0.000 2.489 1005 R HA 0.363 4.719 4.340 0.028 0.000 0.287 1005 R C -2.517 173.711 176.300 -0.120 0.000 1.053 1005 R CA -1.128 54.924 56.100 -0.079 0.000 1.036 1005 R CB 0.289 30.558 30.300 -0.052 0.000 0.966 1005 R HN 0.382 nan 8.270 nan 0.000 0.432 1006 P HA -0.067 nan 4.420 nan 0.000 0.257 1006 P C -0.724 176.520 177.300 -0.095 0.000 1.189 1006 P CA 0.690 63.616 63.100 -0.290 0.000 0.780 1006 P CB 0.171 31.541 31.700 -0.549 0.000 0.772 1007 E N 4.284 124.466 120.200 -0.030 0.000 2.416 1007 E HA 0.645 5.012 4.350 0.028 0.000 0.273 1007 E C -3.065 173.555 176.600 0.033 0.000 0.935 1007 E CA -3.095 53.309 56.400 0.007 0.000 0.784 1007 E CB 1.299 31.003 29.700 0.006 0.000 1.301 1007 E HN 0.050 nan 8.360 nan 0.000 0.454 1008 P HA 0.267 nan 4.420 nan 0.000 0.276 1008 P C -1.185 176.136 177.300 0.035 0.000 1.230 1008 P CA -0.337 62.785 63.100 0.038 0.000 0.776 1008 P CB 0.601 32.320 31.700 0.032 0.000 0.888 1009 R N 2.614 123.136 120.500 0.037 0.000 2.644 1009 R HA 0.425 4.781 4.340 0.028 0.000 0.257 1009 R C -1.777 174.544 176.300 0.035 0.000 1.082 1009 R CA -0.885 55.237 56.100 0.037 0.000 0.927 1009 R CB 0.792 31.118 30.300 0.043 0.000 1.258 1009 R HN 0.338 nan 8.270 nan 0.000 0.459 1010 L N 6.687 127.928 121.223 0.031 0.000 2.369 1010 L HA 0.481 4.837 4.340 0.028 0.000 0.279 1010 L C -0.600 176.287 176.870 0.029 0.000 1.108 1010 L CA 0.279 55.134 54.840 0.025 0.000 0.852 1010 L CB 0.315 42.389 42.059 0.024 0.000 1.169 1010 L HN 0.609 nan 8.230 nan 0.000 0.452 1011 I N 0.592 121.180 120.570 0.030 0.000 3.239 1011 I HA 0.660 4.846 4.170 0.028 0.000 0.314 1011 I C -0.781 175.363 176.117 0.046 0.000 1.126 1011 I CA -0.685 60.647 61.300 0.053 0.000 0.973 1011 I CB 2.481 40.525 38.000 0.074 0.000 1.252 1011 I HN 0.333 nan 8.210 nan 0.000 0.463 1012 T N 3.600 118.217 114.554 0.105 0.000 2.809 1012 T HA 0.616 4.983 4.350 0.028 0.000 0.284 1012 T C -0.362 174.474 174.700 0.227 0.000 0.992 1012 T CA -0.218 61.948 62.100 0.110 0.000 0.957 1012 T CB 1.050 69.962 68.868 0.074 0.000 0.942 1012 T HN 0.354 nan 8.240 nan 0.000 0.439 1013 I N 3.769 124.459 120.570 0.201 0.000 2.354 1013 I HA 0.480 4.666 4.170 0.028 0.000 0.292 1013 I C -0.446 175.846 176.117 0.291 0.000 0.989 1013 I CA -0.885 60.575 61.300 0.267 0.000 1.188 1013 I CB 1.654 39.810 38.000 0.261 0.000 1.342 1013 I HN 0.355 nan 8.210 nan 0.000 0.457 1014 L N 6.680 128.098 121.223 0.326 0.000 2.313 1014 L HA 0.558 4.915 4.340 0.028 0.000 0.283 1014 L C -1.634 175.400 176.870 0.274 0.000 1.013 1014 L CA -0.373 54.638 54.840 0.285 0.000 0.816 1014 L CB 1.270 43.504 42.059 0.293 0.000 1.236 1014 L HN 0.432 nan 8.230 nan 0.000 0.419 1015 F N 3.824 123.860 119.950 0.144 0.000 2.460 1015 F HA 0.488 5.026 4.527 0.019 0.000 0.341 1015 F C 0.055 175.943 175.800 0.148 0.000 1.130 1015 F CA -0.246 57.832 58.000 0.130 0.000 0.962 1015 F CB 2.016 41.082 39.000 0.110 0.000 1.171 1015 F HN 0.533 nan 8.300 nan 0.000 0.436 1016 S N 2.807 118.597 115.700 0.149 0.000 2.568 1016 S HA 0.788 5.275 4.470 0.028 0.000 0.302 1016 S C -1.491 173.227 174.600 0.197 0.000 1.082 1016 S CA -0.615 57.704 58.200 0.198 0.000 1.009 1016 S CB 2.298 65.484 63.200 -0.022 0.000 1.069 1016 S HN 0.563 nan 8.310 nan 0.000 0.500 1017 D N 0.516 121.087 120.400 0.286 0.000 2.886 1017 D HA 0.360 5.017 4.640 0.028 0.000 0.216 1017 D C -0.943 175.491 176.300 0.224 0.000 1.256 1017 D CA -0.461 53.666 54.000 0.211 0.000 0.844 1017 D CB 1.288 42.227 40.800 0.232 0.000 1.669 1017 D HN 0.644 nan 8.370 nan 0.000 0.513 1018 I N 2.213 122.822 120.570 0.066 0.000 2.529 1018 I HA 0.183 4.369 4.170 0.028 0.000 0.284 1018 I C 0.604 176.783 176.117 0.102 0.000 1.082 1018 I CA -0.799 60.527 61.300 0.043 0.000 1.406 1018 I CB 1.486 39.360 38.000 -0.209 0.000 1.405 1018 I HN 0.198 nan 8.210 nan 0.000 0.548 1019 V N 6.958 126.945 119.914 0.122 0.000 2.461 1019 V HA 0.415 4.551 4.120 0.028 0.000 0.275 1019 V C 0.946 177.095 176.094 0.091 0.000 1.047 1019 V CA 0.363 62.722 62.300 0.099 0.000 0.955 1019 V CB 0.598 32.468 31.823 0.079 0.000 0.988 1019 V HN 1.058 nan 8.190 nan 0.000 0.471 1020 G N 5.862 114.713 108.800 0.085 0.000 2.338 1020 G HA2 -0.337 3.639 3.960 0.028 0.000 0.296 1020 G HA3 -0.337 3.639 3.960 0.028 0.000 0.296 1020 G C 0.307 175.252 174.900 0.074 0.000 1.040 1020 G CA 0.860 45.998 45.100 0.064 0.000 1.004 1020 G HN 1.131 nan 8.290 nan 0.000 0.509 1021 F N 0.749 120.672 119.950 -0.046 0.000 2.171 1021 F HA -0.055 4.479 4.527 0.012 0.000 0.300 1021 F C 2.550 178.310 175.800 -0.066 0.000 1.090 1021 F CA 2.505 60.458 58.000 -0.079 0.000 1.293 1021 F CB -0.316 38.630 39.000 -0.091 0.000 1.013 1021 F HN 0.230 nan 8.300 nan 0.000 0.486 1022 T N 0.159 114.683 114.554 -0.049 0.000 2.708 1022 T HA -0.225 4.141 4.350 0.028 0.000 0.266 1022 T C 1.941 176.545 174.700 -0.160 0.000 1.037 1022 T CA 1.567 63.589 62.100 -0.130 0.000 1.146 1022 T CB -0.380 68.478 68.868 -0.017 0.000 0.865 1022 T HN 0.055 nan 8.240 nan 0.000 0.435 1023 R N 2.015 122.457 120.500 -0.097 0.000 2.211 1023 R HA -0.057 4.299 4.340 0.028 0.000 0.240 1023 R C 1.834 178.057 176.300 -0.128 0.000 1.144 1023 R CA 1.377 57.425 56.100 -0.087 0.000 0.992 1023 R CB -0.723 29.548 30.300 -0.048 0.000 0.869 1023 R HN 0.651 nan 8.270 nan 0.000 0.462 1024 M N -1.536 117.943 119.600 -0.202 0.000 2.576 1024 M HA 0.317 4.814 4.480 0.028 0.000 0.322 1024 M C 0.973 177.070 176.300 -0.338 0.000 1.184 1024 M CA 0.194 55.354 55.300 -0.233 0.000 0.967 1024 M CB 0.922 33.391 32.600 -0.219 0.000 1.372 1024 M HN 0.060 nan 8.290 nan 0.000 0.509 1025 S N 0.678 116.167 115.700 -0.352 0.000 2.325 1025 S HA -0.057 4.429 4.470 0.028 0.000 0.214 1025 S C 1.320 175.788 174.600 -0.220 0.000 1.031 1025 S CA 0.820 58.801 58.200 -0.365 0.000 0.972 1025 S CB -0.755 62.262 63.200 -0.305 0.000 0.908 1025 S HN 0.696 nan 8.310 nan 0.000 0.453 1026 N N 2.041 120.647 118.700 -0.155 0.000 3.027 1026 N HA 0.301 5.058 4.740 0.028 0.000 0.309 1026 N C 0.200 175.648 175.510 -0.103 0.000 1.222 1026 N CA 0.675 53.660 53.050 -0.108 0.000 1.187 1026 N CB 0.026 38.465 38.487 -0.080 0.000 1.458 1026 N HN 0.625 nan 8.380 nan 0.000 0.535 1027 A N 1.707 124.456 122.820 -0.119 0.000 2.018 1027 A HA 0.115 4.451 4.320 0.028 0.000 0.165 1027 A C 1.329 178.846 177.584 -0.112 0.000 1.969 1027 A CA -0.178 51.797 52.037 -0.104 0.000 1.528 1027 A CB -0.114 18.820 19.000 -0.110 0.000 1.630 1027 A HN 0.352 nan 8.150 nan 0.000 0.325 1028 L N -0.145 120.989 121.223 -0.149 0.000 2.408 1028 L HA 0.185 4.542 4.340 0.028 0.000 0.215 1028 L C 0.326 177.128 176.870 -0.113 0.000 1.081 1028 L CA 0.404 55.155 54.840 -0.149 0.000 0.840 1028 L CB 0.134 42.065 42.059 -0.213 0.000 1.002 1028 L HN 0.421 nan 8.230 nan 0.000 0.468 1029 Q N -0.717 119.016 119.800 -0.110 0.000 0.421 1029 Q HA -0.220 4.136 4.340 0.028 0.000 0.233 1029 Q C 1.296 177.253 176.000 -0.070 0.000 1.100 1029 Q CA 0.950 56.706 55.803 -0.079 0.000 0.201 1029 Q CB -0.743 27.961 28.738 -0.056 0.000 5.634 1029 Q HN 0.428 nan 8.270 nan 0.000 0.292 1030 S N -0.450 115.223 115.700 -0.045 0.000 2.387 1030 S HA -0.287 4.200 4.470 0.028 0.000 0.230 1030 S C 1.466 176.055 174.600 -0.019 0.000 1.035 1030 S CA 2.107 60.291 58.200 -0.026 0.000 1.014 1030 S CB -0.100 63.092 63.200 -0.013 0.000 0.836 1030 S HN 0.540 nan 8.310 nan 0.000 0.466 1031 Q N 1.561 121.347 119.800 -0.024 0.000 2.079 1031 Q HA 0.169 4.525 4.340 0.028 0.000 0.200 1031 Q C 2.537 178.521 176.000 -0.027 0.000 0.974 1031 Q CA 1.476 57.269 55.803 -0.017 0.000 0.840 1031 Q CB -1.071 27.657 28.738 -0.016 0.000 0.898 1031 Q HN 0.687 nan 8.270 nan 0.000 0.430 1032 G N -0.061 108.707 108.800 -0.054 0.000 2.402 1032 G HA2 -0.201 3.776 3.960 0.028 0.000 0.216 1032 G HA3 -0.201 3.776 3.960 0.028 0.000 0.216 1032 G C 1.510 176.361 174.900 -0.082 0.000 1.162 1032 G CA 0.801 45.849 45.100 -0.085 0.000 0.777 1032 G HN 0.230 nan 8.290 nan 0.000 0.539 1033 V N 1.729 121.605 119.914 -0.063 0.000 2.252 1033 V HA -0.223 3.914 4.120 0.028 0.000 0.249 1033 V C 3.359 179.510 176.094 0.095 0.000 1.056 1033 V CA 2.287 64.607 62.300 0.033 0.000 1.022 1033 V CB -0.991 30.851 31.823 0.032 0.000 0.641 1033 V HN 0.491 nan 8.190 nan 0.000 0.445 1034 A N -0.449 122.398 122.820 0.045 0.000 1.865 1034 A HA -0.270 4.067 4.320 0.028 0.000 0.217 1034 A C 2.170 179.776 177.584 0.036 0.000 1.191 1034 A CA 2.086 54.148 52.037 0.041 0.000 0.623 1034 A CB -0.563 18.454 19.000 0.028 0.000 0.826 1034 A HN 0.652 nan 8.150 nan 0.000 0.444 1035 E N -0.609 119.605 120.200 0.022 0.000 2.077 1035 E HA -0.166 4.201 4.350 0.028 0.000 0.193 1035 E C 2.080 178.715 176.600 0.058 0.000 0.989 1035 E CA 1.163 57.587 56.400 0.040 0.000 0.800 1035 E CB -0.297 29.421 29.700 0.031 0.000 0.746 1035 E HN 0.632 nan 8.360 nan 0.000 0.452 1036 L N 0.998 122.198 121.223 -0.038 0.000 1.994 1036 L HA -0.177 4.179 4.340 0.028 0.000 0.208 1036 L C 2.386 179.294 176.870 0.063 0.000 1.071 1036 L CA 1.112 55.866 54.840 -0.143 0.000 0.745 1036 L CB -0.155 41.656 42.059 -0.414 0.000 0.892 1036 L HN 0.145 nan 8.230 nan 0.000 0.431 1037 L N 0.046 121.290 121.223 0.035 0.000 2.012 1037 L HA -0.284 4.072 4.340 0.028 0.000 0.210 1037 L C 2.443 179.333 176.870 0.032 0.000 1.073 1037 L CA 1.548 56.381 54.840 -0.012 0.000 0.748 1037 L CB -0.619 41.399 42.059 -0.068 0.000 0.891 1037 L HN 0.458 nan 8.230 nan 0.000 0.431 1038 N N -0.206 118.519 118.700 0.043 0.000 2.084 1038 N HA -0.200 4.557 4.740 0.028 0.000 0.190 1038 N C 1.671 177.223 175.510 0.069 0.000 1.030 1038 N CA 1.411 54.481 53.050 0.033 0.000 0.849 1038 N CB -0.189 38.324 38.487 0.043 0.000 1.012 1038 N HN 0.458 nan 8.380 nan 0.000 0.423 1039 E N -0.184 120.118 120.200 0.169 0.000 2.047 1039 E HA -0.196 4.171 4.350 0.028 0.000 0.191 1039 E C 1.823 178.544 176.600 0.202 0.000 0.987 1039 E CA 0.791 57.318 56.400 0.211 0.000 0.799 1039 E CB -0.284 29.650 29.700 0.390 0.000 0.752 1039 E HN 0.393 nan 8.360 nan 0.000 0.449 1040 Y N 1.863 122.291 120.300 0.213 0.000 2.097 1040 Y HA -0.250 4.318 4.550 0.030 0.000 0.282 1040 Y C 2.059 177.913 175.900 -0.077 0.000 1.152 1040 Y CA 1.569 59.746 58.100 0.129 0.000 1.136 1040 Y CB -0.374 38.183 38.460 0.162 0.000 0.975 1040 Y HN -0.067 nan 8.280 nan 0.000 0.498 1041 L N -0.285 120.843 121.223 -0.158 0.000 2.042 1041 L HA -0.218 4.139 4.340 0.028 0.000 0.210 1041 L C 2.735 179.433 176.870 -0.286 0.000 1.076 1041 L CA 1.334 55.918 54.840 -0.425 0.000 0.749 1041 L CB -1.356 40.350 42.059 -0.589 0.000 0.893 1041 L HN 0.470 nan 8.230 nan 0.000 0.432 1042 G N -0.516 108.194 108.800 -0.150 0.000 2.480 1042 G HA2 -0.252 3.725 3.960 0.028 0.000 0.216 1042 G HA3 -0.252 3.725 3.960 0.028 0.000 0.216 1042 G C 1.452 176.279 174.900 -0.121 0.000 1.200 1042 G CA 0.488 45.532 45.100 -0.092 0.000 0.782 1042 G HN 0.253 nan 8.290 nan 0.000 0.554 1043 E N 0.145 120.252 120.200 -0.154 0.000 2.038 1043 E HA -0.115 4.252 4.350 0.028 0.000 0.195 1043 E C 2.762 179.241 176.600 -0.202 0.000 1.000 1043 E CA 0.922 57.224 56.400 -0.163 0.000 0.803 1043 E CB -0.377 29.217 29.700 -0.177 0.000 0.750 1043 E HN 0.277 nan 8.360 nan 0.000 0.448 1044 M N 0.504 119.886 119.600 -0.362 0.000 2.108 1044 M HA -0.131 4.366 4.480 0.028 0.000 0.261 1044 M C 2.469 178.671 176.300 -0.163 0.000 1.066 1044 M CA 2.023 57.100 55.300 -0.371 0.000 1.107 1044 M CB -2.003 30.192 32.600 -0.675 0.000 1.356 1044 M HN 0.187 nan 8.290 nan 0.000 0.406 1045 T N -1.848 112.644 114.554 -0.103 0.000 2.915 1045 T HA -0.147 4.220 4.350 0.028 0.000 0.269 1045 T C 1.985 176.713 174.700 0.046 0.000 1.071 1045 T CA 1.202 63.319 62.100 0.027 0.000 1.132 1045 T CB -0.371 68.555 68.868 0.097 0.000 0.878 1045 T HN 0.396 nan 8.240 nan 0.000 0.479 1046 R N 1.299 121.798 120.500 -0.001 0.000 2.075 1046 R HA 0.051 4.408 4.340 0.028 0.000 0.232 1046 R C 2.759 179.117 176.300 0.097 0.000 1.126 1046 R CA 1.323 57.449 56.100 0.042 0.000 0.963 1046 R CB -0.785 29.508 30.300 -0.012 0.000 0.858 1046 R HN 0.477 nan 8.270 nan 0.000 0.435 1047 A N 0.383 123.224 122.820 0.035 0.000 1.908 1047 A HA -0.134 4.203 4.320 0.028 0.000 0.218 1047 A C 2.251 179.891 177.584 0.093 0.000 1.181 1047 A CA 1.793 53.858 52.037 0.046 0.000 0.627 1047 A CB -0.613 18.389 19.000 0.003 0.000 0.818 1047 A HN 0.243 nan 8.150 nan 0.000 0.445 1048 V N -1.545 118.431 119.914 0.104 0.000 2.515 1048 V HA -0.199 3.938 4.120 0.028 0.000 0.250 1048 V C 2.232 178.394 176.094 0.113 0.000 1.058 1048 V CA 1.941 64.321 62.300 0.133 0.000 1.064 1048 V CB -0.889 30.989 31.823 0.091 0.000 0.675 1048 V HN 0.610 nan 8.190 nan 0.000 0.461 1049 F N 1.422 121.367 119.950 -0.009 0.000 2.113 1049 F HA -0.114 4.429 4.527 0.027 0.000 0.297 1049 F C 2.381 178.177 175.800 -0.007 0.000 1.103 1049 F CA 1.771 59.758 58.000 -0.023 0.000 1.248 1049 F CB -0.152 38.831 39.000 -0.028 0.000 0.999 1049 F HN 0.185 nan 8.300 nan 0.000 0.475 1050 E N -0.408 119.865 120.200 0.122 0.000 2.472 1050 E HA -0.144 4.223 4.350 0.028 0.000 0.200 1050 E C 0.457 177.039 176.600 -0.031 0.000 1.046 1050 E CA 0.494 56.912 56.400 0.031 0.000 0.871 1050 E CB -0.266 29.486 29.700 0.087 0.000 0.806 1050 E HN 0.460 nan 8.360 nan 0.000 0.533 1051 N N 0.973 119.668 118.700 -0.009 0.000 2.338 1051 N HA -0.004 4.753 4.740 0.028 0.000 0.251 1051 N C -0.534 175.000 175.510 0.040 0.000 1.199 1051 N CA 0.106 53.178 53.050 0.036 0.000 0.879 1051 N CB 0.989 39.542 38.487 0.111 0.000 1.159 1051 N HN 0.007 nan 8.380 nan 0.000 0.514 1052 Q N -1.414 118.316 119.800 -0.117 0.000 2.468 1052 Q HA -0.151 4.205 4.340 0.028 0.000 0.256 1052 Q C 0.475 176.378 176.000 -0.162 0.000 0.984 1052 Q CA 0.988 56.691 55.803 -0.167 0.000 1.110 1052 Q CB -2.418 26.264 28.738 -0.094 0.000 1.527 1052 Q HN 0.463 nan 8.270 nan 0.000 0.535 1053 G N -0.429 108.254 108.800 -0.194 0.000 2.477 1053 G HA2 0.548 4.525 3.960 0.028 0.000 0.304 1053 G HA3 0.548 4.525 3.960 0.028 0.000 0.304 1053 G C -0.642 174.028 174.900 -0.382 0.000 1.175 1053 G CA -0.180 44.569 45.100 -0.584 0.000 0.907 1053 G HN 0.028 nan 8.290 nan 0.000 0.509 1054 T N 0.732 115.035 114.554 -0.417 0.000 2.770 1054 T HA 0.330 4.697 4.350 0.028 0.000 0.283 1054 T C 0.140 174.755 174.700 -0.143 0.000 0.988 1054 T CA -0.221 61.758 62.100 -0.203 0.000 0.957 1054 T CB 1.376 70.160 68.868 -0.141 0.000 0.930 1054 T HN 0.279 nan 8.240 nan 0.000 0.443 1055 V N 4.737 124.599 119.914 -0.087 0.000 2.415 1055 V HA 0.043 4.180 4.120 0.028 0.000 0.267 1055 V C 1.512 177.547 176.094 -0.099 0.000 1.042 1055 V CA -0.008 62.240 62.300 -0.087 0.000 1.000 1055 V CB 0.735 32.506 31.823 -0.087 0.000 1.015 1055 V HN 0.914 nan 8.190 nan 0.000 0.478 1056 D N 4.646 125.000 120.400 -0.076 0.000 2.085 1056 D HA -0.017 4.639 4.640 0.028 0.000 0.199 1056 D C 0.728 176.948 176.300 -0.133 0.000 0.981 1056 D CA 1.318 55.296 54.000 -0.037 0.000 0.834 1056 D CB 0.562 41.355 40.800 -0.012 0.000 0.992 1056 D HN 0.789 nan 8.370 nan 0.000 0.457 1057 K N -2.241 118.028 120.400 -0.218 0.000 2.772 1057 K HA 0.268 4.604 4.320 0.028 0.000 0.292 1057 K C -1.420 175.033 176.600 -0.245 0.000 1.049 1057 K CA -0.818 55.272 56.287 -0.328 0.000 0.846 1057 K CB 0.128 32.538 32.500 -0.151 0.000 1.514 1057 K HN -0.098 nan 8.250 nan 0.000 0.373 1058 F N 0.429 120.344 119.950 -0.059 0.000 2.470 1058 F HA 0.632 5.172 4.527 0.023 0.000 0.329 1058 F C -0.186 175.587 175.800 -0.046 0.000 1.072 1058 F CA -1.408 56.550 58.000 -0.070 0.000 0.989 1058 F CB 2.392 41.362 39.000 -0.051 0.000 1.193 1058 F HN 0.083 nan 8.300 nan 0.000 0.481 1059 V N 2.566 122.575 119.914 0.159 0.000 2.564 1059 V HA 0.475 4.612 4.120 0.028 0.000 0.259 1059 V C 0.336 176.473 176.094 0.071 0.000 0.936 1059 V CA 0.012 62.375 62.300 0.106 0.000 0.867 1059 V CB 0.167 32.059 31.823 0.115 0.000 1.076 1059 V HN 1.184 nan 8.190 nan 0.000 0.476 1060 G N 3.872 112.700 108.800 0.047 0.000 2.552 1060 G HA2 -0.260 3.716 3.960 0.028 0.000 0.267 1060 G HA3 -0.260 3.716 3.960 0.028 0.000 0.267 1060 G C 0.445 175.250 174.900 -0.159 0.000 1.174 1060 G CA 0.463 45.546 45.100 -0.029 0.000 0.955 1060 G HN 0.793 nan 8.290 nan 0.000 0.546 1061 D N 1.830 122.079 120.400 -0.253 0.000 2.358 1061 D HA 0.558 5.215 4.640 0.028 0.000 0.224 1061 D C 0.820 177.029 176.300 -0.153 0.000 1.123 1061 D CA 0.981 54.739 54.000 -0.404 0.000 0.833 1061 D CB 0.024 40.384 40.800 -0.733 0.000 0.946 1061 D HN 1.117 nan 8.370 nan 0.000 0.505 1062 A N 0.495 123.288 122.820 -0.044 0.000 2.325 1062 A HA 0.700 5.037 4.320 0.028 0.000 0.333 1062 A C -0.396 177.173 177.584 -0.024 0.000 1.155 1062 A CA -0.705 51.340 52.037 0.013 0.000 0.814 1062 A CB 1.117 20.182 19.000 0.109 0.000 1.206 1062 A HN 0.238 nan 8.150 nan 0.000 0.482 1063 I N 1.373 121.871 120.570 -0.119 0.000 2.608 1063 I HA 0.446 4.633 4.170 0.028 0.000 0.295 1063 I C -0.450 175.409 176.117 -0.430 0.000 1.049 1063 I CA -0.294 60.946 61.300 -0.100 0.000 1.063 1063 I CB 2.221 40.215 38.000 -0.009 0.000 1.248 1063 I HN 0.722 nan 8.210 nan 0.000 0.424 1064 M N 5.246 124.629 119.600 -0.362 0.000 2.190 1064 M HA 0.748 5.245 4.480 0.028 0.000 0.312 1064 M C -1.347 174.878 176.300 -0.126 0.000 0.990 1064 M CA -0.335 54.713 55.300 -0.419 0.000 0.927 1064 M CB 1.619 33.982 32.600 -0.395 0.000 1.571 1064 M HN 0.749 nan 8.290 nan 0.000 0.427 1065 A N 5.601 128.409 122.820 -0.019 0.000 2.380 1065 A HA 0.916 5.253 4.320 0.028 0.000 0.315 1065 A C -1.615 175.991 177.584 0.037 0.000 1.101 1065 A CA -0.755 51.283 52.037 0.003 0.000 0.771 1065 A CB 1.381 20.434 19.000 0.089 0.000 1.287 1065 A HN 0.886 nan 8.150 nan 0.000 0.436 1066 L N 0.678 121.806 121.223 -0.158 0.000 2.354 1066 L HA 0.614 4.970 4.340 0.028 0.000 0.269 1066 L C -1.602 175.006 176.870 -0.437 0.000 1.005 1066 L CA -0.646 54.145 54.840 -0.082 0.000 0.819 1066 L CB 1.880 43.960 42.059 0.036 0.000 1.311 1066 L HN 0.725 nan 8.230 nan 0.000 0.423 1067 Y N 0.036 120.365 120.300 0.049 0.000 2.329 1067 Y HA 0.571 5.137 4.550 0.026 0.000 0.328 1067 Y C 0.718 176.629 175.900 0.018 0.000 0.992 1067 Y CA -0.518 57.594 58.100 0.020 0.000 1.151 1067 Y CB 2.141 40.601 38.460 0.000 0.000 1.150 1067 Y HN 0.759 nan 8.280 nan 0.000 0.450 1068 G N 1.282 110.137 108.800 0.092 0.000 2.159 1068 G HA2 0.284 4.260 3.960 0.028 0.000 0.170 1068 G HA3 0.284 4.260 3.960 0.028 0.000 0.170 1068 G C -0.401 174.542 174.900 0.072 0.000 1.007 1068 G CA -0.212 44.929 45.100 0.069 0.000 0.672 1068 G HN 1.335 nan 8.290 nan 0.000 0.507 1069 A N -0.562 122.305 122.820 0.078 0.000 2.583 1069 A HA 0.836 5.172 4.320 0.028 0.000 0.298 1069 A C -1.637 176.018 177.584 0.117 0.000 1.055 1069 A CA 0.020 52.153 52.037 0.161 0.000 0.714 1069 A CB 0.970 20.133 19.000 0.272 0.000 1.277 1069 A HN 0.119 nan 8.150 nan 0.000 0.406 1070 P HA -0.059 nan 4.420 nan 0.000 0.217 1070 P C 0.053 177.355 177.300 0.004 0.000 1.151 1070 P CA 1.070 64.173 63.100 0.005 0.000 0.828 1070 P CB 0.070 31.584 31.700 -0.311 0.000 0.788 1071 E N 1.533 121.704 120.200 -0.047 0.000 2.376 1071 E HA 0.083 4.450 4.350 0.028 0.000 0.266 1071 E C 0.189 176.784 176.600 -0.008 0.000 1.009 1071 E CA 0.077 56.456 56.400 -0.035 0.000 0.902 1071 E CB 0.452 30.116 29.700 -0.061 0.000 0.972 1071 E HN 0.224 nan 8.360 nan 0.000 0.439 1072 E N 1.432 121.632 120.200 -0.001 0.000 2.438 1072 E HA 0.154 4.521 4.350 0.028 0.000 0.261 1072 E C -0.120 176.479 176.600 -0.002 0.000 1.103 1072 E CA 0.616 57.019 56.400 0.006 0.000 0.959 1072 E CB 0.517 30.218 29.700 0.003 0.000 0.958 1072 E HN 0.342 nan 8.360 nan 0.000 0.447 1073 M N 1.309 120.910 119.600 0.001 0.000 2.389 1073 M HA 0.170 4.667 4.480 0.028 0.000 0.291 1073 M C -1.173 175.115 176.300 -0.021 0.000 1.128 1073 M CA -0.432 54.863 55.300 -0.007 0.000 0.942 1073 M CB 1.463 34.069 32.600 0.011 0.000 1.783 1073 M HN 0.620 nan 8.290 nan 0.000 0.501 1074 S N 3.687 119.363 115.700 -0.041 0.000 2.579 1074 S HA 0.364 4.851 4.470 0.028 0.000 0.275 1074 S C -2.340 172.188 174.600 -0.119 0.000 1.345 1074 S CA -0.686 57.476 58.200 -0.063 0.000 1.031 1074 S CB 0.533 63.694 63.200 -0.066 0.000 0.892 1074 S HN 0.593 nan 8.310 nan 0.000 0.529 1075 P HA -0.163 nan 4.420 nan 0.000 0.215 1075 P C 1.906 178.822 177.300 -0.640 0.000 1.157 1075 P CA 2.008 64.951 63.100 -0.262 0.000 0.874 1075 P CB -0.222 31.408 31.700 -0.118 0.000 0.790 1076 S N -1.092 114.179 115.700 -0.715 0.000 2.383 1076 S HA -0.160 4.327 4.470 0.028 0.000 0.227 1076 S C 1.959 176.321 174.600 -0.396 0.000 1.026 1076 S CA 0.992 58.707 58.200 -0.808 0.000 0.981 1076 S CB -1.091 61.889 63.200 -0.367 0.000 0.818 1076 S HN 0.025 nan 8.310 nan 0.000 0.472 1077 E N 1.734 121.789 120.200 -0.242 0.000 2.051 1077 E HA -0.124 4.243 4.350 0.028 0.000 0.192 1077 E C 2.357 178.881 176.600 -0.128 0.000 0.991 1077 E CA 1.223 57.540 56.400 -0.138 0.000 0.799 1077 E CB -0.538 29.113 29.700 -0.081 0.000 0.748 1077 E HN 0.721 nan 8.360 nan 0.000 0.449 1078 Q N 0.056 119.778 119.800 -0.129 0.000 2.062 1078 Q HA -0.173 4.184 4.340 0.028 0.000 0.209 1078 Q C 2.351 178.243 176.000 -0.180 0.000 0.996 1078 Q CA 1.935 57.695 55.803 -0.072 0.000 0.859 1078 Q CB -0.224 28.490 28.738 -0.040 0.000 0.920 1078 Q HN 0.126 nan 8.270 nan 0.000 0.415 1079 V N 0.454 120.246 119.914 -0.202 0.000 2.295 1079 V HA -0.285 3.851 4.120 0.028 0.000 0.246 1079 V C 2.231 178.231 176.094 -0.155 0.000 1.049 1079 V CA 1.999 64.207 62.300 -0.153 0.000 1.024 1079 V CB -0.483 31.306 31.823 -0.056 0.000 0.648 1079 V HN 0.228 nan 8.190 nan 0.000 0.447 1080 R N 0.029 120.447 120.500 -0.137 0.000 2.080 1080 R HA -0.120 4.237 4.340 0.028 0.000 0.236 1080 R C 2.507 178.733 176.300 -0.124 0.000 1.137 1080 R CA 1.563 57.603 56.100 -0.098 0.000 0.943 1080 R CB -0.436 29.818 30.300 -0.076 0.000 0.846 1080 R HN 0.357 nan 8.270 nan 0.000 0.431 1081 R N -0.204 120.208 120.500 -0.148 0.000 2.081 1081 R HA -0.036 4.321 4.340 0.028 0.000 0.235 1081 R C 2.131 178.210 176.300 -0.368 0.000 1.131 1081 R CA 1.558 57.573 56.100 -0.142 0.000 0.960 1081 R CB -0.959 29.348 30.300 0.011 0.000 0.856 1081 R HN 0.319 nan 8.270 nan 0.000 0.436 1082 A N 1.248 123.644 122.820 -0.708 0.000 1.873 1082 A HA -0.078 4.258 4.320 0.028 0.000 0.215 1082 A C 2.346 179.744 177.584 -0.310 0.000 1.186 1082 A CA 1.102 52.621 52.037 -0.863 0.000 0.616 1082 A CB -0.463 18.081 19.000 -0.760 0.000 0.823 1082 A HN 0.180 nan 8.150 nan 0.000 0.442 1083 I N -0.334 120.123 120.570 -0.189 0.000 2.315 1083 I HA -0.249 3.938 4.170 0.028 0.000 0.248 1083 I C 2.962 179.053 176.117 -0.043 0.000 1.117 1083 I CA 0.940 62.196 61.300 -0.074 0.000 1.404 1083 I CB -0.359 37.614 38.000 -0.044 0.000 1.071 1083 I HN 0.369 nan 8.210 nan 0.000 0.419 1084 A N 0.573 123.358 122.820 -0.058 0.000 1.902 1084 A HA -0.204 4.132 4.320 0.028 0.000 0.217 1084 A C 2.383 179.970 177.584 0.005 0.000 1.181 1084 A CA 2.453 54.478 52.037 -0.020 0.000 0.623 1084 A CB -1.093 17.894 19.000 -0.022 0.000 0.818 1084 A HN 0.366 nan 8.150 nan 0.000 0.443 1085 T N 0.446 114.998 114.554 -0.003 0.000 2.652 1085 T HA -0.093 4.273 4.350 0.028 0.000 0.267 1085 T C 2.240 176.981 174.700 0.068 0.000 1.039 1085 T CA 1.866 63.997 62.100 0.052 0.000 1.153 1085 T CB -0.562 68.374 68.868 0.113 0.000 0.863 1085 T HN 0.623 nan 8.240 nan 0.000 0.428 1086 A N 1.628 124.490 122.820 0.070 0.000 1.908 1086 A HA -0.158 4.179 4.320 0.028 0.000 0.218 1086 A C 2.391 180.074 177.584 0.165 0.000 1.181 1086 A CA 1.706 53.831 52.037 0.147 0.000 0.627 1086 A CB -0.541 18.536 19.000 0.128 0.000 0.818 1086 A HN 0.423 nan 8.150 nan 0.000 0.445 1087 R N -1.092 119.463 120.500 0.092 0.000 2.075 1087 R HA -0.141 4.215 4.340 0.028 0.000 0.232 1087 R C 2.559 178.909 176.300 0.084 0.000 1.126 1087 R CA 1.557 57.703 56.100 0.076 0.000 0.963 1087 R CB -0.313 30.010 30.300 0.039 0.000 0.858 1087 R HN 0.766 nan 8.270 nan 0.000 0.435 1088 Q N 0.463 120.304 119.800 0.068 0.000 2.170 1088 Q HA -0.150 4.206 4.340 0.028 0.000 0.203 1088 Q C 1.999 178.041 176.000 0.070 0.000 0.976 1088 Q CA 1.337 57.172 55.803 0.054 0.000 0.858 1088 Q CB 0.096 28.856 28.738 0.037 0.000 0.907 1088 Q HN 0.353 nan 8.270 nan 0.000 0.433 1089 M N -0.115 119.549 119.600 0.108 0.000 2.117 1089 M HA -0.206 4.290 4.480 0.028 0.000 0.262 1089 M C 2.093 178.560 176.300 0.278 0.000 1.065 1089 M CA 1.313 56.683 55.300 0.116 0.000 1.114 1089 M CB -0.213 32.442 32.600 0.092 0.000 1.361 1089 M HN 0.291 nan 8.290 nan 0.000 0.408 1090 L N -0.589 120.838 121.223 0.340 0.000 2.056 1090 L HA -0.181 4.176 4.340 0.028 0.000 0.207 1090 L C 2.455 179.411 176.870 0.143 0.000 1.078 1090 L CA 0.852 55.850 54.840 0.263 0.000 0.749 1090 L CB -0.607 41.510 42.059 0.096 0.000 0.901 1090 L HN 0.124 nan 8.230 nan 0.000 0.433 1091 V N 0.191 120.159 119.914 0.090 0.000 2.255 1091 V HA -0.337 3.799 4.120 0.028 0.000 0.247 1091 V C 2.738 178.848 176.094 0.026 0.000 1.051 1091 V CA 1.985 64.312 62.300 0.044 0.000 1.018 1091 V CB -0.984 30.856 31.823 0.029 0.000 0.641 1091 V HN 0.510 nan 8.190 nan 0.000 0.445 1092 A N -0.483 122.350 122.820 0.022 0.000 2.019 1092 A HA -0.178 4.159 4.320 0.028 0.000 0.219 1092 A C 2.135 179.698 177.584 -0.035 0.000 1.164 1092 A CA 1.879 53.900 52.037 -0.027 0.000 0.644 1092 A CB -0.535 18.434 19.000 -0.051 0.000 0.805 1092 A HN 0.466 nan 8.150 nan 0.000 0.449 1093 L N 0.121 121.381 121.223 0.061 0.000 2.141 1093 L HA -0.129 4.227 4.340 0.028 0.000 0.209 1093 L C 2.118 179.002 176.870 0.023 0.000 1.094 1093 L CA 2.091 56.998 54.840 0.111 0.000 0.763 1093 L CB -0.540 41.713 42.059 0.324 0.000 0.908 1093 L HN 0.513 nan 8.230 nan 0.000 0.437 1094 E N -0.328 119.883 120.200 0.018 0.000 2.023 1094 E HA -0.267 4.100 4.350 0.028 0.000 0.196 1094 E C 2.100 178.662 176.600 -0.063 0.000 1.003 1094 E CA 1.740 58.137 56.400 -0.005 0.000 0.809 1094 E CB -0.177 29.523 29.700 0.000 0.000 0.755 1094 E HN 0.516 nan 8.360 nan 0.000 0.449 1095 K N 0.720 121.066 120.400 -0.090 0.000 2.063 1095 K HA -0.145 4.192 4.320 0.028 0.000 0.208 1095 K C 2.319 178.763 176.600 -0.260 0.000 1.048 1095 K CA 1.081 57.287 56.287 -0.134 0.000 0.928 1095 K CB -0.258 32.174 32.500 -0.114 0.000 0.713 1095 K HN 0.096 nan 8.250 nan 0.000 0.442 1096 L N 1.362 122.347 121.223 -0.397 0.000 2.012 1096 L HA -0.235 4.122 4.340 0.028 0.000 0.210 1096 L C 2.206 178.496 176.870 -0.968 0.000 1.073 1096 L CA 1.113 55.413 54.840 -0.899 0.000 0.748 1096 L CB -0.628 40.771 42.059 -1.099 0.000 0.891 1096 L HN 0.284 nan 8.230 nan 0.000 0.431 1097 N N -0.227 118.234 118.700 -0.398 0.000 2.104 1097 N HA -0.201 4.556 4.740 0.028 0.000 0.190 1097 N C 1.865 177.388 175.510 0.021 0.000 1.024 1097 N CA 1.267 54.330 53.050 0.022 0.000 0.853 1097 N CB -0.183 38.371 38.487 0.112 0.000 1.008 1097 N HN 0.469 nan 8.380 nan 0.000 0.424 1098 Q N 0.142 119.907 119.800 -0.060 0.000 1.985 1098 Q HA -0.124 4.232 4.340 0.028 0.000 0.207 1098 Q C 2.242 178.233 176.000 -0.014 0.000 0.996 1098 Q CA 1.734 57.522 55.803 -0.025 0.000 0.851 1098 Q CB -0.600 28.110 28.738 -0.047 0.000 0.921 1098 Q HN 0.401 nan 8.270 nan 0.000 0.418 1099 G N 0.429 109.173 108.800 -0.094 0.000 2.529 1099 G HA2 -0.261 3.716 3.960 0.028 0.000 0.219 1099 G HA3 -0.261 3.716 3.960 0.028 0.000 0.219 1099 G C 0.846 175.804 174.900 0.097 0.000 1.177 1099 G CA 0.987 46.056 45.100 -0.050 0.000 0.773 1099 G HN 0.339 nan 8.290 nan 0.000 0.573 1100 W N 0.632 121.952 121.300 0.033 0.000 2.342 1100 W HA -0.026 4.652 4.660 0.031 0.000 0.297 1100 W C 2.666 179.200 176.519 0.024 0.000 1.213 1100 W CA 0.968 58.331 57.345 0.031 0.000 1.251 1100 W CB -1.170 28.315 29.460 0.041 0.000 1.136 1100 W HN 0.284 nan 8.180 nan 0.000 0.526 1101 Q N 1.088 121.037 119.800 0.248 0.000 1.948 1101 Q HA -0.212 4.144 4.340 0.028 0.000 0.205 1101 Q C 0.569 176.633 176.000 0.106 0.000 0.992 1101 Q CA 1.782 57.674 55.803 0.147 0.000 0.849 1101 Q CB -0.685 28.113 28.738 0.101 0.000 0.918 1101 Q HN 0.078 nan 8.270 nan 0.000 0.421 1102 E N -0.034 120.217 120.200 0.085 0.000 2.467 1102 E HA 0.088 4.455 4.350 0.028 0.000 0.321 1102 E C 0.280 176.925 176.600 0.075 0.000 1.388 1102 E CA 0.134 56.572 56.400 0.063 0.000 1.508 1102 E CB -0.003 29.723 29.700 0.043 0.000 1.250 1102 E HN 0.243 nan 8.360 nan 0.000 0.500 1103 R N -0.711 119.841 120.500 0.087 0.000 2.390 1103 R HA 0.064 4.420 4.340 0.028 0.000 0.201 1103 R C 1.089 177.428 176.300 0.065 0.000 0.908 1103 R CA 0.767 56.919 56.100 0.088 0.000 1.480 1103 R CB 0.275 30.659 30.300 0.141 0.000 1.681 1103 R HN 0.450 nan 8.270 nan 0.000 0.464 1104 G N 1.648 110.485 108.800 0.061 0.000 2.268 1104 G HA2 -0.335 3.641 3.960 0.028 0.000 0.240 1104 G HA3 -0.335 3.641 3.960 0.028 0.000 0.240 1104 G C 0.738 175.647 174.900 0.015 0.000 1.010 1104 G CA 0.407 45.526 45.100 0.032 0.000 0.618 1104 G HN 0.131 nan 8.290 nan 0.000 0.516 1105 L N 0.449 121.682 121.223 0.018 0.000 1.963 1105 L HA 0.045 4.401 4.340 0.028 0.000 0.220 1105 L C 2.026 178.856 176.870 -0.067 0.000 1.076 1105 L CA 2.436 57.242 54.840 -0.057 0.000 0.772 1105 L CB -0.743 41.242 42.059 -0.124 0.000 0.892 1105 L HN 0.698 nan 8.230 nan 0.000 0.435 1106 V N -4.939 114.979 119.914 0.007 0.000 3.158 1106 V HA 0.818 4.954 4.120 0.028 0.000 0.315 1106 V C 0.745 176.876 176.094 0.062 0.000 1.148 1106 V CA -0.274 62.040 62.300 0.023 0.000 1.042 1106 V CB 1.060 32.930 31.823 0.079 0.000 1.101 1106 V HN 0.478 nan 8.190 nan 0.000 0.448 1107 G N 0.905 109.736 108.800 0.051 0.000 2.155 1107 G HA2 -0.300 3.677 3.960 0.028 0.000 0.257 1107 G HA3 -0.300 3.677 3.960 0.028 0.000 0.257 1107 G C 0.311 175.229 174.900 0.029 0.000 0.983 1107 G CA 0.962 46.092 45.100 0.049 0.000 0.676 1107 G HN 1.268 nan 8.290 nan 0.000 0.528 1113 P HA 0.153 nan 4.420 nan 0.000 0.272 1113 P C -0.094 177.286 177.300 0.133 0.000 1.223 1113 P CA -0.092 63.078 63.100 0.116 0.000 0.784 1113 P CB 0.610 32.382 31.700 0.120 0.000 0.923 1114 V N 3.965 124.005 119.914 0.210 0.000 2.655 1114 V HA 0.119 4.256 4.120 0.028 0.000 0.300 1114 V C 1.121 177.350 176.094 0.225 0.000 1.044 1114 V CA 0.364 62.794 62.300 0.216 0.000 1.095 1114 V CB -0.559 31.455 31.823 0.318 0.000 0.952 1114 V HN 0.563 nan 8.190 nan 0.000 0.485 1115 R N 3.683 124.290 120.500 0.178 0.000 2.771 1115 R HA 0.758 5.115 4.340 0.028 0.000 0.274 1115 R C -1.191 175.238 176.300 0.216 0.000 0.987 1115 R CA -0.603 55.588 56.100 0.151 0.000 0.908 1115 R CB 2.544 32.879 30.300 0.058 0.000 1.213 1115 R HN 0.697 nan 8.270 nan 0.000 0.468 1116 F N -1.403 118.606 119.950 0.098 0.000 2.643 1116 F HA 0.673 5.215 4.527 0.024 0.000 0.314 1116 F C -0.996 174.863 175.800 0.098 0.000 1.096 1116 F CA -1.317 56.744 58.000 0.101 0.000 0.953 1116 F CB 1.415 40.513 39.000 0.163 0.000 1.345 1116 F HN 0.231 nan 8.300 nan 0.000 0.468 1117 R N 0.820 121.502 120.500 0.304 0.000 2.720 1117 R HA 0.755 5.112 4.340 0.028 0.000 0.272 1117 R C -1.675 174.863 176.300 0.397 0.000 0.991 1117 R CA -0.978 55.227 56.100 0.175 0.000 1.010 1117 R CB 1.799 32.185 30.300 0.144 0.000 1.141 1117 R HN 0.906 nan 8.270 nan 0.000 0.494 1118 C N 0.949 120.406 119.300 0.262 0.000 2.551 1118 C HA 0.739 5.215 4.460 0.028 0.000 0.332 1118 C C -0.138 174.977 174.990 0.208 0.000 1.139 1118 C CA -0.200 59.010 59.018 0.320 0.000 1.328 1118 C CB 0.864 28.842 27.740 0.396 0.000 1.903 1118 C HN 0.975 nan 8.230 nan 0.000 0.459 1119 G N 4.950 113.890 108.800 0.233 0.000 2.448 1119 G HA2 0.809 4.785 3.960 0.028 0.000 0.324 1119 G HA3 0.809 4.785 3.960 0.028 0.000 0.324 1119 G C -1.377 173.640 174.900 0.195 0.000 1.203 1119 G CA -0.462 44.744 45.100 0.176 0.000 0.954 1119 G HN 0.838 nan 8.290 nan 0.000 0.480 1120 I N 1.011 121.672 120.570 0.153 0.000 2.571 1120 I HA 0.324 4.511 4.170 0.028 0.000 0.289 1120 I C -1.160 175.071 176.117 0.190 0.000 1.115 1120 I CA -0.784 60.609 61.300 0.155 0.000 1.045 1120 I CB 2.617 40.670 38.000 0.089 0.000 1.238 1120 I HN 0.628 nan 8.210 nan 0.000 0.424 1121 H N 5.043 124.163 119.070 0.083 0.000 2.806 1121 H HA 0.462 5.035 4.556 0.028 0.000 0.367 1121 H C -1.502 173.875 175.328 0.082 0.000 1.136 1121 H CA -0.443 55.645 56.048 0.067 0.000 1.178 1121 H CB 2.138 31.930 29.762 0.049 0.000 1.718 1121 H HN 0.588 nan 8.280 nan 0.000 0.540 1122 Q N 3.676 123.133 119.800 -0.572 0.000 2.333 1122 Q HA 0.652 5.008 4.340 0.028 0.000 0.267 1122 Q C -1.139 174.508 176.000 -0.587 0.000 1.012 1122 Q CA -0.552 55.026 55.803 -0.375 0.000 0.824 1122 Q CB 1.618 30.294 28.738 -0.103 0.000 1.290 1122 Q HN 0.984 nan 8.270 nan 0.000 0.449 1123 G N 2.364 110.999 108.800 -0.275 0.000 2.356 1123 G HA2 0.273 4.249 3.960 0.028 0.000 0.294 1123 G HA3 0.273 4.249 3.960 0.028 0.000 0.294 1123 G C -1.176 173.717 174.900 -0.012 0.000 1.423 1123 G CA -0.926 44.100 45.100 -0.123 0.000 0.806 1123 G HN 0.470 nan 8.290 nan 0.000 0.527 1124 M N 0.302 119.917 119.600 0.026 0.000 2.245 1124 M HA 0.630 5.127 4.480 0.028 0.000 0.330 1124 M C 0.530 176.857 176.300 0.044 0.000 1.098 1124 M CA 0.089 55.410 55.300 0.035 0.000 1.172 1124 M CB 0.580 33.202 32.600 0.038 0.000 1.467 1124 M HN 1.555 nan 8.290 nan 0.000 0.454 1125 A N 1.552 124.396 122.820 0.040 0.000 2.590 1125 A HA 0.578 4.914 4.320 0.028 0.000 0.294 1125 A C -1.366 176.244 177.584 0.043 0.000 1.046 1125 A CA -0.800 51.258 52.037 0.036 0.000 0.684 1125 A CB 0.895 19.915 19.000 0.034 0.000 1.279 1125 A HN 0.467 nan 8.150 nan 0.000 0.415 1126 V N 1.584 121.531 119.914 0.055 0.000 2.408 1126 V HA 0.439 4.575 4.120 0.028 0.000 0.267 1126 V C -0.039 176.151 176.094 0.159 0.000 1.047 1126 V CA -0.293 62.083 62.300 0.125 0.000 0.937 1126 V CB 0.822 32.772 31.823 0.213 0.000 0.999 1126 V HN 0.637 nan 8.190 nan 0.000 0.472 1127 V N 4.652 124.619 119.914 0.087 0.000 2.459 1127 V HA 1.025 5.161 4.120 0.028 0.000 0.295 1127 V C 0.618 176.639 176.094 -0.122 0.000 1.029 1127 V CA 0.508 62.790 62.300 -0.029 0.000 0.874 1127 V CB 1.090 32.873 31.823 -0.067 0.000 0.985 1127 V HN 1.175 nan 8.190 nan 0.000 0.438 1128 G N 3.349 111.943 108.800 -0.342 0.000 2.351 1128 G HA2 0.194 4.170 3.960 0.028 0.000 0.279 1128 G HA3 0.194 4.170 3.960 0.028 0.000 0.279 1128 G C -1.668 173.022 174.900 -0.349 0.000 1.297 1128 G CA -1.073 43.808 45.100 -0.365 0.000 0.886 1128 G HN 0.576 nan 8.290 nan 0.000 0.493 1129 L N 0.893 121.956 121.223 -0.267 0.000 2.281 1129 L HA 0.618 4.975 4.340 0.028 0.000 0.285 1129 L C -0.502 176.143 176.870 -0.374 0.000 1.074 1129 L CA -0.249 54.503 54.840 -0.146 0.000 0.817 1129 L CB 0.388 42.426 42.059 -0.036 0.000 1.168 1129 L HN 0.363 nan 8.230 nan 0.000 0.434 1130 F N 0.835 120.764 119.950 -0.034 0.000 2.639 1130 F HA 0.855 5.401 4.527 0.031 0.000 0.339 1130 F C 0.980 176.773 175.800 -0.012 0.000 1.071 1130 F CA 0.225 58.208 58.000 -0.028 0.000 0.994 1130 F CB 1.696 40.670 39.000 -0.043 0.000 1.341 1130 F HN 0.599 nan 8.300 nan 0.000 0.498 1131 G N 0.647 109.574 108.800 0.212 0.000 2.846 1131 G HA2 0.098 4.075 3.960 0.028 0.000 0.225 1131 G HA3 0.098 4.075 3.960 0.028 0.000 0.225 1131 G C -0.841 174.100 174.900 0.069 0.000 1.285 1131 G CA -0.314 44.854 45.100 0.113 0.000 1.055 1131 G HN 1.262 nan 8.290 nan 0.000 0.579 1132 S N -0.748 114.980 115.700 0.046 0.000 2.671 1132 S HA 0.676 5.163 4.470 0.028 0.000 0.299 1132 S C -0.042 174.569 174.600 0.018 0.000 1.116 1132 S CA -0.139 58.078 58.200 0.029 0.000 0.912 1132 S CB 2.047 65.262 63.200 0.026 0.000 1.130 1132 S HN 0.801 nan 8.310 nan 0.000 0.501 1133 Q N 0.762 120.569 119.800 0.011 0.000 2.414 1133 Q HA 0.191 4.547 4.340 0.028 0.000 0.286 1133 Q C 0.549 176.553 176.000 0.007 0.000 0.941 1133 Q CA 0.124 55.930 55.803 0.005 0.000 0.951 1133 Q CB -0.414 28.324 28.738 0.001 0.000 1.188 1133 Q HN 0.902 nan 8.270 nan 0.000 0.418 1134 E N -1.031 119.176 120.200 0.011 0.000 3.566 1134 E HA 0.079 4.445 4.350 0.028 0.000 0.241 1134 E C 0.298 176.906 176.600 0.013 0.000 1.208 1134 E CA -0.456 55.951 56.400 0.010 0.000 1.773 1134 E CB 0.168 29.875 29.700 0.011 0.000 1.818 1134 E HN -0.027 nan 8.360 nan 0.000 0.865 1135 R N 2.365 122.876 120.500 0.018 0.000 2.358 1135 R HA 0.463 4.820 4.340 0.028 0.000 0.309 1135 R C -1.524 174.796 176.300 0.033 0.000 1.026 1135 R CA -0.212 55.901 56.100 0.022 0.000 0.909 1135 R CB 1.321 31.634 30.300 0.021 0.000 1.153 1135 R HN 0.284 nan 8.270 nan 0.000 0.515 1136 S N 1.840 117.562 115.700 0.036 0.000 2.599 1136 S HA 0.734 5.221 4.470 0.028 0.000 0.287 1136 S C -1.152 173.488 174.600 0.066 0.000 1.105 1136 S CA -0.892 57.340 58.200 0.054 0.000 0.899 1136 S CB 2.215 65.438 63.200 0.039 0.000 1.100 1136 S HN 0.481 nan 8.310 nan 0.000 0.482 1137 D N 0.353 120.811 120.400 0.097 0.000 2.756 1137 D HA 0.329 4.985 4.640 0.028 0.000 0.226 1137 D C -1.576 174.829 176.300 0.176 0.000 1.186 1137 D CA -0.399 53.670 54.000 0.116 0.000 0.845 1137 D CB 1.818 42.665 40.800 0.079 0.000 1.610 1137 D HN 0.530 nan 8.370 nan 0.000 0.465 1138 F N 1.773 121.748 119.950 0.042 0.000 2.502 1138 F HA 0.323 4.866 4.527 0.027 0.000 0.371 1138 F C 0.378 176.226 175.800 0.080 0.000 1.083 1138 F CA 0.833 58.868 58.000 0.059 0.000 1.174 1138 F CB 0.604 39.609 39.000 0.009 0.000 1.096 1138 F HN 0.095 nan 8.300 nan 0.000 0.545 1139 T N 3.921 118.322 114.554 -0.255 0.000 2.711 1139 T HA 0.770 5.137 4.350 0.028 0.000 0.302 1139 T C -1.671 172.904 174.700 -0.207 0.000 1.373 1139 T CA -0.341 61.664 62.100 -0.159 0.000 1.000 1139 T CB 1.022 69.859 68.868 -0.051 0.000 1.483 1139 T HN 0.811 nan 8.240 nan 0.000 0.499 1140 A N 1.850 124.580 122.820 -0.149 0.000 2.350 1140 A HA 0.822 5.158 4.320 0.028 0.000 0.324 1140 A C -1.067 176.403 177.584 -0.191 0.000 1.118 1140 A CA -0.638 51.326 52.037 -0.121 0.000 0.783 1140 A CB 0.740 19.715 19.000 -0.041 0.000 1.236 1140 A HN 0.638 nan 8.150 nan 0.000 0.457 1141 I N 0.767 121.208 120.570 -0.214 0.000 2.646 1141 I HA 0.848 5.034 4.170 0.028 0.000 0.299 1141 I C 0.606 176.663 176.117 -0.099 0.000 1.036 1141 I CA 0.127 61.278 61.300 -0.249 0.000 1.074 1141 I CB 1.045 38.769 38.000 -0.459 0.000 1.258 1141 I HN 1.246 nan 8.210 nan 0.000 0.430 1142 G N 6.162 114.916 108.800 -0.076 0.000 2.355 1142 G HA2 0.040 4.016 3.960 0.028 0.000 0.619 1142 G HA3 0.040 4.016 3.960 0.028 0.000 0.619 1142 G C -2.463 172.431 174.900 -0.011 0.000 1.337 1142 G CA -0.430 44.655 45.100 -0.026 0.000 0.993 1142 G HN 0.386 nan 8.290 nan 0.000 0.599 1143 P HA -0.071 nan 4.420 nan 0.000 0.216 1143 P C 1.873 179.179 177.300 0.010 0.000 1.150 1143 P CA 1.889 64.986 63.100 -0.004 0.000 0.837 1143 P CB -0.092 31.609 31.700 0.002 0.000 0.786 1144 S N 0.090 115.841 115.700 0.084 0.000 2.392 1144 S HA -0.127 4.360 4.470 0.028 0.000 0.232 1144 S C 2.095 176.786 174.600 0.152 0.000 1.041 1144 S CA 1.576 59.909 58.200 0.220 0.000 1.026 1144 S CB -1.116 62.236 63.200 0.253 0.000 0.845 1144 S HN 0.042 nan 8.310 nan 0.000 0.465 1145 V N 2.464 122.421 119.914 0.072 0.000 2.358 1145 V HA -0.169 3.967 4.120 0.028 0.000 0.246 1145 V C 2.275 178.312 176.094 -0.096 0.000 1.047 1145 V CA 1.708 64.036 62.300 0.047 0.000 1.035 1145 V CB -0.812 31.047 31.823 0.059 0.000 0.658 1145 V HN 0.605 nan 8.190 nan 0.000 0.452 1146 N N 0.479 119.117 118.700 -0.103 0.000 2.084 1146 N HA -0.181 4.576 4.740 0.028 0.000 0.190 1146 N C 1.963 177.360 175.510 -0.189 0.000 1.030 1146 N CA 1.834 54.789 53.050 -0.159 0.000 0.849 1146 N CB -0.090 38.333 38.487 -0.107 0.000 1.012 1146 N HN 0.446 nan 8.380 nan 0.000 0.423 1147 I N 1.366 121.833 120.570 -0.173 0.000 2.151 1147 I HA -0.285 3.902 4.170 0.028 0.000 0.243 1147 I C 2.638 178.646 176.117 -0.182 0.000 1.080 1147 I CA 1.328 62.484 61.300 -0.240 0.000 1.339 1147 I CB -0.524 37.173 38.000 -0.505 0.000 1.039 1147 I HN 0.213 nan 8.210 nan 0.000 0.409 1148 A N 0.787 123.551 122.820 -0.095 0.000 1.877 1148 A HA -0.167 4.170 4.320 0.028 0.000 0.216 1148 A C 2.565 180.068 177.584 -0.135 0.000 1.186 1148 A CA 2.015 54.057 52.037 0.009 0.000 0.620 1148 A CB -0.889 18.215 19.000 0.173 0.000 0.822 1148 A HN 0.450 nan 8.150 nan 0.000 0.443 1149 A N -0.254 122.272 122.820 -0.490 0.000 1.902 1149 A HA -0.149 4.188 4.320 0.028 0.000 0.217 1149 A C 2.231 179.641 177.584 -0.289 0.000 1.181 1149 A CA 1.423 53.007 52.037 -0.756 0.000 0.623 1149 A CB -0.454 17.837 19.000 -1.182 0.000 0.818 1149 A HN 0.474 nan 8.150 nan 0.000 0.443 1150 R N -0.248 120.122 120.500 -0.217 0.000 2.081 1150 R HA -0.043 4.314 4.340 0.028 0.000 0.235 1150 R C 2.066 178.324 176.300 -0.071 0.000 1.131 1150 R CA 1.234 57.261 56.100 -0.120 0.000 0.960 1150 R CB -0.989 29.244 30.300 -0.111 0.000 0.856 1150 R HN 0.549 nan 8.270 nan 0.000 0.436 1151 L N 1.265 122.448 121.223 -0.067 0.000 2.079 1151 L HA -0.199 4.158 4.340 0.028 0.000 0.210 1151 L C 2.941 179.820 176.870 0.014 0.000 1.081 1151 L CA 1.287 56.113 54.840 -0.024 0.000 0.752 1151 L CB -0.545 41.510 42.059 -0.006 0.000 0.896 1151 L HN 0.239 nan 8.230 nan 0.000 0.433 1152 Q N 0.882 120.701 119.800 0.033 0.000 2.124 1152 Q HA -0.236 4.120 4.340 0.028 0.000 0.202 1152 Q C 1.744 177.790 176.000 0.076 0.000 0.977 1152 Q CA 1.793 57.655 55.803 0.098 0.000 0.850 1152 Q CB 0.023 28.868 28.738 0.178 0.000 0.901 1152 Q HN 0.608 nan 8.270 nan 0.000 0.429 1153 E N -0.494 119.726 120.200 0.034 0.000 2.285 1153 E HA -0.010 4.357 4.350 0.028 0.000 0.194 1153 E C 1.565 178.178 176.600 0.021 0.000 0.997 1153 E CA 0.606 57.024 56.400 0.031 0.000 0.845 1153 E CB 0.113 29.819 29.700 0.009 0.000 0.782 1153 E HN 0.408 nan 8.360 nan 0.000 0.491 1154 A N 0.920 123.746 122.820 0.011 0.000 2.147 1154 A HA 0.033 4.370 4.320 0.028 0.000 0.211 1154 A C 1.441 179.029 177.584 0.008 0.000 1.160 1154 A CA 0.263 52.303 52.037 0.006 0.000 0.781 1154 A CB 0.208 19.205 19.000 -0.005 0.000 0.842 1154 A HN 0.115 nan 8.150 nan 0.000 0.475 1155 T N 0.187 114.749 114.554 0.014 0.000 2.882 1155 T HA 0.528 4.894 4.350 0.028 0.000 0.287 1155 T C 0.430 175.133 174.700 0.005 0.000 1.014 1155 T CA 0.072 62.177 62.100 0.008 0.000 1.049 1155 T CB 0.638 69.514 68.868 0.014 0.000 1.001 1155 T HN 0.530 nan 8.240 nan 0.000 0.525 1156 A N 4.487 127.302 122.820 -0.007 0.000 2.332 1156 A HA 0.568 4.904 4.320 0.028 0.000 0.258 1156 A C -2.199 175.366 177.584 -0.031 0.000 1.087 1156 A CA -1.434 50.595 52.037 -0.013 0.000 0.802 1156 A CB -0.271 18.719 19.000 -0.017 0.000 1.042 1156 A HN 0.721 nan 8.150 nan 0.000 0.489 1157 P HA -0.024 nan 4.420 nan 0.000 0.266 1157 P C -0.333 176.897 177.300 -0.116 0.000 1.195 1157 P CA 0.363 63.431 63.100 -0.054 0.000 0.768 1157 P CB 0.045 31.732 31.700 -0.021 0.000 0.838 1158 N N -0.956 117.600 118.700 -0.241 0.000 2.735 1158 N HA -0.144 4.613 4.740 0.028 0.000 0.248 1158 N C -0.428 174.935 175.510 -0.246 0.000 1.083 1158 N CA 0.563 53.406 53.050 -0.345 0.000 0.703 1158 N CB -1.059 37.309 38.487 -0.197 0.000 1.005 1158 N HN 0.692 nan 8.380 nan 0.000 0.550 1159 S N -0.372 115.207 115.700 -0.201 0.000 2.599 1159 S HA 0.788 5.275 4.470 0.028 0.000 0.287 1159 S C -0.487 174.073 174.600 -0.067 0.000 1.105 1159 S CA -0.916 57.220 58.200 -0.106 0.000 0.899 1159 S CB 2.480 65.644 63.200 -0.059 0.000 1.100 1159 S HN 0.217 nan 8.310 nan 0.000 0.482 1160 I N 2.178 122.734 120.570 -0.022 0.000 2.362 1160 I HA 0.427 4.614 4.170 0.028 0.000 0.289 1160 I C -0.382 175.749 176.117 0.023 0.000 0.994 1160 I CA -0.452 60.863 61.300 0.024 0.000 1.158 1160 I CB 1.649 39.671 38.000 0.037 0.000 1.315 1160 I HN 0.610 nan 8.210 nan 0.000 0.451 1161 M N 8.358 127.982 119.600 0.039 0.000 2.311 1161 M HA 0.682 5.179 4.480 0.028 0.000 0.325 1161 M C -1.139 175.185 176.300 0.040 0.000 1.061 1161 M CA -0.632 54.684 55.300 0.025 0.000 0.957 1161 M CB 1.833 34.442 32.600 0.016 0.000 1.646 1161 M HN 0.496 nan 8.290 nan 0.000 0.434 1162 V N 1.405 121.335 119.914 0.027 0.000 3.141 1162 V HA 0.846 4.982 4.120 0.028 0.000 0.312 1162 V C -0.304 175.809 176.094 0.032 0.000 1.157 1162 V CA -0.652 61.677 62.300 0.049 0.000 1.041 1162 V CB 1.565 33.418 31.823 0.051 0.000 1.071 1162 V HN 0.937 nan 8.190 nan 0.000 0.441 1163 S N 1.054 116.806 115.700 0.086 0.000 2.669 1163 S HA 0.694 5.180 4.470 0.028 0.000 0.270 1163 S C 1.321 175.943 174.600 0.036 0.000 1.225 1163 S CA -0.031 58.215 58.200 0.077 0.000 0.991 1163 S CB 1.266 64.629 63.200 0.271 0.000 0.987 1163 S HN 1.981 nan 8.310 nan 0.000 0.552 1164 A N 0.637 123.452 122.820 -0.007 0.000 2.024 1164 A HA -0.062 4.275 4.320 0.028 0.000 0.220 1164 A C 1.957 179.523 177.584 -0.031 0.000 1.164 1164 A CA 1.608 53.622 52.037 -0.039 0.000 0.643 1164 A CB -1.016 17.951 19.000 -0.056 0.000 0.806 1164 A HN 0.747 nan 8.150 nan 0.000 0.451 1165 M N -0.859 118.752 119.600 0.018 0.000 2.374 1165 M HA -0.025 4.471 4.480 0.028 0.000 0.264 1165 M C 1.719 178.024 176.300 0.008 0.000 1.067 1165 M CA 0.974 56.269 55.300 -0.008 0.000 1.103 1165 M CB -0.465 32.144 32.600 0.014 0.000 1.402 1165 M HN 0.175 nan 8.290 nan 0.000 0.444 1166 V N -0.934 119.010 119.914 0.051 0.000 2.575 1166 V HA 0.082 4.219 4.120 0.028 0.000 0.242 1166 V C 2.421 178.565 176.094 0.084 0.000 1.045 1166 V CA 1.218 63.591 62.300 0.122 0.000 1.065 1166 V CB -1.148 30.730 31.823 0.091 0.000 0.717 1166 V HN 0.433 nan 8.190 nan 0.000 0.467 1167 A N 1.021 123.846 122.820 0.009 0.000 2.076 1167 A HA -0.274 4.062 4.320 0.028 0.000 0.220 1167 A C 2.160 179.700 177.584 -0.073 0.000 1.160 1167 A CA 1.808 53.834 52.037 -0.018 0.000 0.653 1167 A CB -0.577 18.402 19.000 -0.034 0.000 0.801 1167 A HN 0.782 nan 8.150 nan 0.000 0.455 1168 Q N -2.013 117.673 119.800 -0.188 0.000 2.500 1168 Q HA -0.122 4.234 4.340 0.028 0.000 0.213 1168 Q C 0.842 176.588 176.000 -0.423 0.000 0.974 1168 Q CA 1.545 57.144 55.803 -0.340 0.000 0.918 1168 Q CB -0.467 27.976 28.738 -0.492 0.000 0.980 1168 Q HN 0.804 nan 8.270 nan 0.000 0.505 1169 Y N -0.411 119.879 120.300 -0.015 0.000 2.453 1169 Y HA 0.301 4.867 4.550 0.027 0.000 0.247 1169 Y C 0.325 176.215 175.900 -0.017 0.000 1.124 1169 Y CA -0.794 57.296 58.100 -0.017 0.000 1.243 1169 Y CB 1.341 39.788 38.460 -0.022 0.000 1.213 1169 Y HN -0.104 nan 8.280 nan 0.000 0.523 1170 V N 2.691 122.662 119.914 0.095 0.000 2.546 1170 V HA 0.204 4.340 4.120 0.028 0.000 0.284 1170 V C -2.192 173.918 176.094 0.026 0.000 1.050 1170 V CA -2.267 60.065 62.300 0.053 0.000 0.981 1170 V CB 0.867 32.709 31.823 0.032 0.000 0.990 1170 V HN -0.049 nan 8.190 nan 0.000 0.474 1171 P HA 0.063 nan 4.420 nan 0.000 0.266 1171 P C 0.580 177.882 177.300 0.005 0.000 1.215 1171 P CA 0.197 63.304 63.100 0.013 0.000 0.763 1171 P CB 0.438 32.145 31.700 0.012 0.000 0.806 1172 D N 3.827 124.226 120.400 -0.001 0.000 2.191 1172 D HA -0.288 4.368 4.640 0.028 0.000 0.190 1172 D C 1.615 177.912 176.300 -0.004 0.000 1.007 1172 D CA 1.730 55.727 54.000 -0.006 0.000 0.865 1172 D CB 0.072 40.868 40.800 -0.007 0.000 0.929 1172 D HN 0.504 nan 8.370 nan 0.000 0.447 1173 E N 0.442 120.641 120.200 -0.001 0.000 2.331 1173 E HA -0.225 4.141 4.350 0.028 0.000 0.199 1173 E C 1.064 177.663 176.600 -0.001 0.000 1.008 1173 E CA 1.015 57.414 56.400 -0.001 0.000 0.843 1173 E CB -0.484 29.216 29.700 0.000 0.000 0.761 1173 E HN 0.586 nan 8.360 nan 0.000 0.507 1174 E N 0.540 120.740 120.200 -0.000 0.000 2.465 1174 E HA 0.114 4.481 4.350 0.028 0.000 0.191 1174 E C 0.066 176.664 176.600 -0.002 0.000 1.053 1174 E CA -0.193 56.207 56.400 -0.000 0.000 0.869 1174 E CB 0.355 30.056 29.700 0.003 0.000 0.977 1174 E HN 0.209 nan 8.360 nan 0.000 0.483 1175 I N 1.832 122.399 120.570 -0.005 0.000 2.301 1175 I HA 0.116 4.303 4.170 0.028 0.000 0.292 1175 I C 1.275 177.386 176.117 -0.010 0.000 1.046 1175 I CA -0.017 61.277 61.300 -0.009 0.000 1.282 1175 I CB 0.702 38.694 38.000 -0.014 0.000 1.409 1175 I HN 0.053 nan 8.210 nan 0.000 0.484 1176 I N 4.666 125.229 120.570 -0.010 0.000 2.716 1176 I HA -0.023 4.163 4.170 0.028 0.000 0.259 1176 I C 0.963 177.073 176.117 -0.011 0.000 1.172 1176 I CA 0.744 62.038 61.300 -0.010 0.000 1.478 1176 I CB 0.134 38.128 38.000 -0.010 0.000 1.104 1176 I HN 0.546 nan 8.210 nan 0.000 0.439 1177 K N 0.908 121.299 120.400 -0.016 0.000 2.583 1177 K HA 0.404 4.741 4.320 0.028 0.000 0.260 1177 K C -1.287 175.295 176.600 -0.030 0.000 0.931 1177 K CA -0.627 55.649 56.287 -0.018 0.000 0.849 1177 K CB 1.643 34.134 32.500 -0.014 0.000 1.347 1177 K HN -0.110 nan 8.250 nan 0.000 0.425 1178 R N 2.624 123.105 120.500 -0.031 0.000 2.360 1178 R HA 0.286 4.643 4.340 0.028 0.000 0.318 1178 R C -1.196 175.075 176.300 -0.048 0.000 0.950 1178 R CA -0.725 55.341 56.100 -0.057 0.000 0.837 1178 R CB 1.898 32.169 30.300 -0.049 0.000 1.165 1178 R HN 0.657 nan 8.270 nan 0.000 0.458 1179 E N 3.328 123.478 120.200 -0.084 0.000 2.321 1179 E HA 0.226 4.592 4.350 0.028 0.000 0.278 1179 E C -1.407 175.136 176.600 -0.094 0.000 0.902 1179 E CA -0.722 55.658 56.400 -0.035 0.000 0.758 1179 E CB 1.281 30.980 29.700 -0.001 0.000 1.213 1179 E HN 0.284 nan 8.360 nan 0.000 0.426 1180 F N 4.019 123.966 119.950 -0.005 0.000 2.445 1180 F HA 0.350 4.893 4.527 0.027 0.000 0.359 1180 F C -0.182 175.613 175.800 -0.009 0.000 1.101 1180 F CA 0.157 58.153 58.000 -0.007 0.000 1.177 1180 F CB 0.503 39.498 39.000 -0.008 0.000 1.110 1180 F HN 0.305 nan 8.300 nan 0.000 0.522 1181 L N 2.676 123.970 121.223 0.118 0.000 2.301 1181 L HA 0.451 4.808 4.340 0.028 0.000 0.264 1181 L C -0.324 176.591 176.870 0.074 0.000 1.016 1181 L CA -1.117 53.768 54.840 0.075 0.000 0.821 1181 L CB 2.003 44.073 42.059 0.017 0.000 1.346 1181 L HN 0.394 nan 8.230 nan 0.000 0.429 1182 E N 1.842 122.069 120.200 0.045 0.000 2.194 1182 E HA 0.414 4.781 4.350 0.028 0.000 0.284 1182 E C -1.568 175.036 176.600 0.007 0.000 1.035 1182 E CA -0.445 55.973 56.400 0.029 0.000 0.836 1182 E CB 0.883 30.595 29.700 0.020 0.000 1.070 1182 E HN 0.401 nan 8.360 nan 0.000 0.401 1183 L N 5.348 126.569 121.223 -0.004 0.000 2.319 1183 L HA 0.359 4.715 4.340 0.028 0.000 0.281 1183 L C 0.220 177.072 176.870 -0.030 0.000 1.005 1183 L CA -0.867 53.957 54.840 -0.028 0.000 0.828 1183 L CB 1.480 43.509 42.059 -0.049 0.000 1.227 1183 L HN 0.517 nan 8.230 nan 0.000 0.415 1184 K N 2.136 122.518 120.400 -0.031 0.000 2.530 1184 K HA 0.085 4.422 4.320 0.028 0.000 0.280 1184 K C 1.143 177.721 176.600 -0.037 0.000 1.004 1184 K CA 1.397 57.666 56.287 -0.029 0.000 1.071 1184 K CB 0.320 32.803 32.500 -0.028 0.000 0.876 1184 K HN 0.861 nan 8.250 nan 0.000 0.487 1185 G N 3.502 112.285 108.800 -0.028 0.000 2.268 1185 G HA2 -0.201 3.775 3.960 0.028 0.000 0.240 1185 G HA3 -0.201 3.775 3.960 0.028 0.000 0.240 1185 G C -0.026 174.857 174.900 -0.028 0.000 1.010 1185 G CA 0.090 45.172 45.100 -0.030 0.000 0.618 1185 G HN 0.528 nan 8.290 nan 0.000 0.516 1186 I N 2.523 123.076 120.570 -0.028 0.000 2.307 1186 I HA 0.304 4.490 4.170 0.028 0.000 0.289 1186 I C 0.703 176.815 176.117 -0.008 0.000 1.021 1186 I CA -0.857 60.431 61.300 -0.021 0.000 1.224 1186 I CB 1.063 39.047 38.000 -0.028 0.000 1.376 1186 I HN -0.023 nan 8.210 nan 0.000 0.470 1187 D N 3.869 124.266 120.400 -0.005 0.000 2.123 1187 D HA -0.144 4.513 4.640 0.028 0.000 0.196 1187 D C 0.463 176.765 176.300 0.003 0.000 0.992 1187 D CA 1.675 55.674 54.000 -0.002 0.000 0.833 1187 D CB 0.479 41.276 40.800 -0.004 0.000 0.954 1187 D HN 0.485 nan 8.370 nan 0.000 0.455 1188 E N 0.495 120.701 120.200 0.011 0.000 2.216 1188 E HA 0.305 4.671 4.350 0.028 0.000 0.279 1188 E C -2.348 174.287 176.600 0.058 0.000 0.997 1188 E CA -2.117 54.295 56.400 0.020 0.000 0.817 1188 E CB 1.244 30.956 29.700 0.021 0.000 1.096 1188 E HN -0.092 nan 8.360 nan 0.000 0.393 1189 P HA -0.012 nan 4.420 nan 0.000 0.266 1189 P C -0.941 176.576 177.300 0.362 0.000 1.195 1189 P CA 0.025 63.236 63.100 0.184 0.000 0.768 1189 P CB 0.544 32.341 31.700 0.161 0.000 0.838 1190 V N 3.864 123.930 119.914 0.254 0.000 2.630 1190 V HA 0.343 4.479 4.120 0.028 0.000 0.305 1190 V C 0.297 176.215 176.094 -0.294 0.000 1.046 1190 V CA -0.825 61.530 62.300 0.092 0.000 0.934 1190 V CB 1.627 33.438 31.823 -0.021 0.000 1.003 1190 V HN 0.523 nan 8.190 nan 0.000 0.451 1191 M N 5.047 124.269 119.600 -0.631 0.000 2.292 1191 M HA 0.313 4.809 4.480 0.028 0.000 0.342 1191 M C 0.169 176.227 176.300 -0.404 0.000 1.538 1191 M CA 0.464 55.200 55.300 -0.940 0.000 1.163 1191 M CB 0.305 32.485 32.600 -0.701 0.000 1.823 1191 M HN 0.902 nan 8.290 nan 0.000 0.462 1192 T N 2.500 116.859 114.554 -0.326 0.000 2.888 1192 T HA 0.753 5.119 4.350 0.028 0.000 0.284 1192 T C -0.797 173.827 174.700 -0.126 0.000 1.017 1192 T CA -0.875 61.128 62.100 -0.162 0.000 1.022 1192 T CB 0.977 69.782 68.868 -0.106 0.000 1.013 1192 T HN 0.729 nan 8.240 nan 0.000 0.465 1193 C N 3.149 122.405 119.300 -0.074 0.000 2.381 1193 C HA 0.592 5.068 4.460 0.028 0.000 0.328 1193 C C 0.099 175.073 174.990 -0.026 0.000 1.190 1193 C CA -0.899 58.088 59.018 -0.052 0.000 1.369 1193 C CB 0.561 28.274 27.740 -0.046 0.000 2.029 1193 C HN 0.871 nan 8.230 nan 0.000 0.448 1194 V N 5.642 125.542 119.914 -0.024 0.000 2.461 1194 V HA 0.360 4.497 4.120 0.028 0.000 0.275 1194 V C 0.372 176.460 176.094 -0.010 0.000 1.047 1194 V CA 0.002 62.294 62.300 -0.014 0.000 0.955 1194 V CB 0.733 32.547 31.823 -0.016 0.000 0.988 1194 V HN 0.797 nan 8.190 nan 0.000 0.471 1195 I N 1.783 122.351 120.570 -0.004 0.000 2.577 1195 I HA 0.573 4.759 4.170 0.028 0.000 0.305 1195 I C 0.341 176.456 176.117 -0.004 0.000 0.986 1195 I CA -0.704 60.594 61.300 -0.002 0.000 1.189 1195 I CB 1.331 39.334 38.000 0.005 0.000 1.355 1195 I HN 0.450 nan 8.210 nan 0.000 0.476 1196 N N 6.390 125.088 118.700 -0.003 0.000 2.411 1196 N HA 0.059 4.816 4.740 0.028 0.000 0.261 1196 N C -1.592 173.916 175.510 -0.003 0.000 1.248 1196 N CA -1.280 51.768 53.050 -0.004 0.000 0.885 1196 N CB 0.850 39.335 38.487 -0.002 0.000 1.062 1196 N HN 0.523 nan 8.380 nan 0.000 0.471 1197 P HA -0.019 nan 4.420 nan 0.000 0.239 1197 P C -0.648 176.654 177.300 0.003 0.000 1.184 1197 P CA 0.695 63.792 63.100 -0.005 0.000 0.760 1197 P CB 0.329 32.018 31.700 -0.019 0.000 0.884 1198 N N -0.989 117.712 118.700 0.002 0.000 2.610 1198 N HA 0.254 5.011 4.740 0.028 0.000 0.264 1198 N C -0.297 175.214 175.510 0.003 0.000 1.348 1198 N CA -0.747 52.305 53.050 0.004 0.000 0.819 1198 N CB 0.995 39.483 38.487 0.002 0.000 1.521 1198 N HN -0.188 nan 8.380 nan 0.000 0.497 1199 M N 0.000 119.602 119.600 0.003 0.000 2.572 1199 M HA 0.000 4.497 4.480 0.028 0.000 0.227 1199 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1199 M CB 0.000 32.602 32.600 0.003 0.000 1.302 1199 M HN 0.000 nan 8.290 nan 0.000 0.411