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 3gpr_1_A DATA FIRST_RESID 1001 DATA SEQUENCE DcPDGWSSTK SYcYRPFKEK KTWEEAERFc TEQEKEAHLV SMENRLEAVF DATA SEQUENCE VDMVMENNFE NKIYRSWIGL KIENKGQRSN LEWSDGSSIS YENLYEPYME DATA SEQUENCE KcFLMDHQSG LPKWHTADcE EKNVFMcKFQ LP 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 1001 D HA 0.000 nan 4.640 nan 0.000 0.175 1001 D C 0.000 176.332 176.300 0.053 0.000 2.045 1001 D CA 0.000 54.024 54.000 0.040 0.000 0.868 1001 D CB 0.000 40.824 40.800 0.039 0.000 0.688 1002 c N 1.347 120.000 118.600 0.090 0.000 2.536 1002 c HA 0.617 5.178 4.570 -0.016 0.000 0.396 1002 c C -1.637 172.520 174.090 0.111 0.000 1.279 1002 c CA -0.560 55.840 56.329 0.118 0.000 2.148 1002 c CB -0.340 42.287 42.510 0.194 0.000 2.584 1002 c HN 0.577 nan 8.230 nan 0.000 0.579 1003 P HA 0.056 nan 4.420 nan 0.000 0.273 1003 P C -0.686 176.797 177.300 0.305 0.000 1.258 1003 P CA -0.003 63.147 63.100 0.084 0.000 0.802 1003 P CB 0.338 31.977 31.700 -0.103 0.000 1.040 1004 D N -0.144 120.421 120.400 0.275 0.000 2.412 1004 D HA 0.302 4.933 4.640 -0.016 0.000 0.257 1004 D C 1.495 177.983 176.300 0.313 0.000 1.217 1004 D CA 1.604 55.750 54.000 0.244 0.000 0.897 1004 D CB -0.282 40.619 40.800 0.167 0.000 1.132 1004 D HN 0.636 nan 8.370 nan 0.000 0.493 1005 G N 1.907 110.838 108.800 0.218 0.000 2.345 1005 G HA2 -0.249 3.701 3.960 -0.016 0.000 0.218 1005 G HA3 -0.249 3.701 3.960 -0.016 0.000 0.218 1005 G C -0.170 174.773 174.900 0.072 0.000 1.058 1005 G CA -0.546 44.612 45.100 0.097 0.000 0.632 1005 G HN 0.397 nan 8.290 nan 0.000 0.508 1006 W N 2.964 124.302 121.300 0.064 0.000 2.253 1006 W HA 0.675 5.329 4.660 -0.011 0.000 0.322 1006 W C 0.865 177.430 176.519 0.077 0.000 1.342 1006 W CA 0.269 57.649 57.345 0.059 0.000 1.218 1006 W CB 0.640 30.142 29.460 0.070 0.000 1.205 1006 W HN 0.216 nan 8.180 nan 0.000 0.551 1007 S N 1.396 117.273 115.700 0.295 0.000 2.666 1007 S HA 0.742 5.202 4.470 -0.016 0.000 0.279 1007 S C -0.025 174.782 174.600 0.344 0.000 1.149 1007 S CA -0.653 57.720 58.200 0.288 0.000 1.020 1007 S CB 1.266 64.633 63.200 0.279 0.000 1.127 1007 S HN 0.463 nan 8.310 nan 0.000 0.537 1008 S N -1.441 114.471 115.700 0.353 0.000 2.587 1008 S HA 0.559 5.019 4.470 -0.016 0.000 0.269 1008 S C -0.261 174.445 174.600 0.177 0.000 1.154 1008 S CA -0.288 58.067 58.200 0.259 0.000 0.824 1008 S CB 1.355 64.660 63.200 0.175 0.000 1.118 1008 S HN 0.583 nan 8.310 nan 0.000 0.462 1009 T N -0.734 113.799 114.554 -0.036 0.000 2.980 1009 T HA 0.414 4.754 4.350 -0.016 0.000 0.252 1009 T C 0.748 175.449 174.700 0.001 0.000 0.962 1009 T CA 0.771 62.778 62.100 -0.156 0.000 0.932 1009 T CB -0.202 68.229 68.868 -0.728 0.000 1.188 1009 T HN 0.770 nan 8.240 nan 0.000 0.500 1010 K N -1.337 119.102 120.400 0.064 0.000 2.954 1010 K HA 0.220 4.531 4.320 -0.016 0.000 0.181 1010 K C 0.176 176.845 176.600 0.115 0.000 2.022 1010 K CA 0.608 56.951 56.287 0.093 0.000 1.440 1010 K CB 0.124 32.679 32.500 0.092 0.000 2.298 1010 K HN 0.062 nan 8.250 nan 0.000 0.597 1011 S N -0.292 115.522 115.700 0.191 0.000 2.822 1011 S HA 0.305 4.765 4.470 -0.016 0.000 0.251 1011 S C -1.401 173.139 174.600 -0.100 0.000 0.946 1011 S CA -0.510 57.718 58.200 0.046 0.000 1.377 1011 S CB 0.446 63.631 63.200 -0.024 0.000 1.230 1011 S HN 0.204 nan 8.310 nan 0.000 0.671 1012 Y N 0.800 121.073 120.300 -0.045 0.000 2.468 1012 Y HA 0.607 5.149 4.550 -0.013 0.000 0.342 1012 Y C 0.233 176.002 175.900 -0.218 0.000 1.021 1012 Y CA -1.461 56.536 58.100 -0.171 0.000 1.079 1012 Y CB 0.818 39.181 38.460 -0.163 0.000 1.226 1012 Y HN 0.075 nan 8.280 nan 0.000 0.460 1013 c N 2.441 120.763 118.600 -0.463 0.000 2.411 1013 c HA 0.708 5.269 4.570 -0.016 0.000 0.330 1013 c C -1.112 172.722 174.090 -0.426 0.000 1.224 1013 c CA -1.237 54.883 56.329 -0.347 0.000 1.770 1013 c CB -0.252 41.874 42.510 -0.640 0.000 2.297 1013 c HN 0.657 nan 8.230 nan 0.000 0.507 1014 Y N 0.829 121.187 120.300 0.097 0.000 2.477 1014 Y HA 0.742 5.283 4.550 -0.014 0.000 0.347 1014 Y C 0.162 176.006 175.900 -0.093 0.000 0.981 1014 Y CA -0.894 57.244 58.100 0.063 0.000 1.033 1014 Y CB 1.259 39.778 38.460 0.100 0.000 1.245 1014 Y HN 0.638 nan 8.280 nan 0.000 0.455 1015 R N 3.994 124.338 120.500 -0.259 0.000 2.983 1015 R HA 0.284 4.615 4.340 -0.016 0.000 0.290 1015 R C -3.451 172.338 176.300 -0.852 0.000 1.327 1015 R CA -1.326 54.344 56.100 -0.715 0.000 1.062 1015 R CB 1.705 31.070 30.300 -1.558 0.000 1.307 1015 R HN 0.428 nan 8.270 nan 0.000 0.389 1016 P HA 0.385 nan 4.420 nan 0.000 0.279 1016 P C -0.944 175.895 177.300 -0.768 0.000 1.282 1016 P CA -0.225 62.589 63.100 -0.476 0.000 0.788 1016 P CB 0.789 32.370 31.700 -0.199 0.000 1.139 1017 F N -1.953 117.960 119.950 -0.063 0.000 2.650 1017 F HA 0.417 4.934 4.527 -0.017 0.000 0.320 1017 F C 1.513 177.162 175.800 -0.252 0.000 1.091 1017 F CA -0.626 57.287 58.000 -0.145 0.000 0.962 1017 F CB 1.496 40.475 39.000 -0.034 0.000 1.363 1017 F HN 0.126 nan 8.300 nan 0.000 0.482 1018 K N -0.462 119.927 120.400 -0.017 0.000 2.335 1018 K HA 0.122 4.432 4.320 -0.016 0.000 0.195 1018 K C -0.355 176.167 176.600 -0.129 0.000 1.058 1018 K CA 0.160 56.386 56.287 -0.103 0.000 0.988 1018 K CB 0.231 32.608 32.500 -0.204 0.000 0.880 1018 K HN 0.555 nan 8.250 nan 0.000 0.513 1019 E N 3.038 123.143 120.200 -0.157 0.000 2.406 1019 E HA -0.052 4.288 4.350 -0.016 0.000 0.247 1019 E C -0.846 175.635 176.600 -0.198 0.000 1.160 1019 E CA 0.409 56.712 56.400 -0.161 0.000 0.950 1019 E CB 0.116 29.706 29.700 -0.184 0.000 0.993 1019 E HN 0.070 nan 8.360 nan 0.000 0.472 1020 K N 3.893 124.232 120.400 -0.101 0.000 2.447 1020 K HA 0.102 4.413 4.320 -0.016 0.000 0.281 1020 K C -0.013 176.645 176.600 0.096 0.000 1.031 1020 K CA 0.578 56.843 56.287 -0.036 0.000 1.019 1020 K CB 0.530 33.028 32.500 -0.003 0.000 0.918 1020 K HN 0.294 nan 8.250 nan 0.000 0.476 1021 K N 0.965 121.535 120.400 0.283 0.000 2.533 1021 K HA 0.215 4.526 4.320 -0.016 0.000 0.272 1021 K C -0.238 176.665 176.600 0.505 0.000 0.985 1021 K CA -0.818 55.685 56.287 0.361 0.000 0.876 1021 K CB 1.889 34.633 32.500 0.406 0.000 1.452 1021 K HN 0.464 nan 8.250 nan 0.000 0.439 1022 T N -1.032 113.728 114.554 0.343 0.000 2.689 1022 T HA 0.014 4.355 4.350 -0.016 0.000 0.308 1022 T C 0.633 175.423 174.700 0.151 0.000 1.021 1022 T CA 0.138 62.424 62.100 0.311 0.000 0.973 1022 T CB 0.271 69.248 68.868 0.180 0.000 1.113 1022 T HN 0.599 nan 8.240 nan 0.000 0.522 1023 W N 0.575 121.687 121.300 -0.315 0.000 2.378 1023 W HA -0.012 4.639 4.660 -0.016 0.000 0.313 1023 W C 2.264 178.673 176.519 -0.183 0.000 1.197 1023 W CA 1.521 58.577 57.345 -0.482 0.000 1.304 1023 W CB -0.336 28.766 29.460 -0.596 0.000 1.148 1023 W HN 0.853 nan 8.180 nan 0.000 0.494 1024 E N 0.478 120.833 120.200 0.257 0.000 2.033 1024 E HA -0.283 4.057 4.350 -0.016 0.000 0.199 1024 E C 1.843 178.433 176.600 -0.016 0.000 1.011 1024 E CA 2.401 58.909 56.400 0.179 0.000 0.815 1024 E CB -0.796 29.017 29.700 0.189 0.000 0.755 1024 E HN 0.401 nan 8.360 nan 0.000 0.451 1025 E N 0.097 120.305 120.200 0.014 0.000 2.160 1025 E HA -0.218 4.122 4.350 -0.016 0.000 0.195 1025 E C 1.952 178.496 176.600 -0.093 0.000 0.991 1025 E CA 0.922 57.323 56.400 0.002 0.000 0.810 1025 E CB -0.177 29.549 29.700 0.045 0.000 0.742 1025 E HN 0.298 nan 8.360 nan 0.000 0.466 1026 A N 1.383 124.062 122.820 -0.236 0.000 1.854 1026 A HA -0.198 4.112 4.320 -0.016 0.000 0.214 1026 A C 2.089 179.396 177.584 -0.463 0.000 1.192 1026 A CA 1.521 53.217 52.037 -0.568 0.000 0.611 1026 A CB -0.322 18.340 19.000 -0.564 0.000 0.832 1026 A HN 0.128 nan 8.150 nan 0.000 0.442 1027 E N -0.373 119.497 120.200 -0.550 0.000 2.268 1027 E HA -0.138 4.202 4.350 -0.016 0.000 0.195 1027 E C 1.891 178.395 176.600 -0.160 0.000 0.995 1027 E CA 1.068 57.193 56.400 -0.458 0.000 0.836 1027 E CB -0.109 29.094 29.700 -0.828 0.000 0.763 1027 E HN 0.398 nan 8.360 nan 0.000 0.491 1028 R N -1.198 119.242 120.500 -0.100 0.000 2.300 1028 R HA 0.157 4.488 4.340 -0.016 0.000 0.199 1028 R C 1.286 177.620 176.300 0.056 0.000 0.920 1028 R CA 0.310 56.411 56.100 0.002 0.000 1.046 1028 R CB -0.434 29.883 30.300 0.029 0.000 0.984 1028 R HN 0.236 nan 8.270 nan 0.000 0.493 1029 F N -0.984 118.881 119.950 -0.141 0.000 2.164 1029 F HA 0.011 4.530 4.527 -0.013 0.000 0.287 1029 F C 1.759 177.535 175.800 -0.040 0.000 1.086 1029 F CA 0.781 58.715 58.000 -0.110 0.000 1.249 1029 F CB -0.641 38.244 39.000 -0.193 0.000 1.059 1029 F HN -0.003 nan 8.300 nan 0.000 0.490 1030 c N 0.702 119.261 118.600 -0.069 0.000 2.413 1030 c HA -0.211 4.349 4.570 -0.016 0.000 0.276 1030 c C 2.886 176.924 174.090 -0.086 0.000 1.248 1030 c CA 1.886 58.191 56.329 -0.041 0.000 1.742 1030 c CB -1.787 40.787 42.510 0.108 0.000 2.017 1030 c HN 0.703 nan 8.230 nan 0.000 0.481 1031 T N -0.130 114.381 114.554 -0.073 0.000 2.869 1031 T HA -0.198 4.142 4.350 -0.016 0.000 0.270 1031 T C 0.732 175.361 174.700 -0.117 0.000 1.082 1031 T CA 1.300 63.344 62.100 -0.093 0.000 1.123 1031 T CB -0.626 68.219 68.868 -0.039 0.000 0.856 1031 T HN 0.701 nan 8.240 nan 0.000 0.499 1032 E N 1.834 121.945 120.200 -0.147 0.000 2.232 1032 E HA 0.228 4.568 4.350 -0.016 0.000 0.296 1032 E C -0.042 176.441 176.600 -0.195 0.000 1.372 1032 E CA -0.324 55.983 56.400 -0.154 0.000 1.527 1032 E CB 0.173 29.793 29.700 -0.135 0.000 1.424 1032 E HN 0.482 nan 8.360 nan 0.000 0.485 1033 Q N -0.229 119.467 119.800 -0.173 0.000 2.882 1033 Q HA 0.093 4.423 4.340 -0.016 0.000 0.315 1033 Q C 1.007 176.887 176.000 -0.200 0.000 1.004 1033 Q CA -0.402 55.296 55.803 -0.174 0.000 0.777 1033 Q CB 0.750 29.397 28.738 -0.152 0.000 1.506 1033 Q HN 0.351 nan 8.270 nan 0.000 0.489 1034 E N 0.236 120.295 120.200 -0.235 0.000 2.153 1034 E HA -0.121 4.219 4.350 -0.016 0.000 0.194 1034 E C 0.414 176.820 176.600 -0.323 0.000 0.988 1034 E CA 1.117 57.364 56.400 -0.254 0.000 0.811 1034 E CB 0.260 29.798 29.700 -0.269 0.000 0.746 1034 E HN 0.011 nan 8.360 nan 0.000 0.466 1035 K N 2.055 122.179 120.400 -0.459 0.000 2.464 1035 K HA 0.113 4.423 4.320 -0.016 0.000 0.252 1035 K C -1.279 175.096 176.600 -0.375 0.000 1.000 1035 K CA -0.428 55.555 56.287 -0.506 0.000 0.951 1035 K CB 1.277 33.225 32.500 -0.921 0.000 1.183 1035 K HN 0.138 nan 8.250 nan 0.000 0.445 1036 E N 3.055 123.100 120.200 -0.259 0.000 2.498 1036 E HA 0.138 4.478 4.350 -0.016 0.000 0.252 1036 E C -0.837 175.615 176.600 -0.246 0.000 1.025 1036 E CA 0.094 56.365 56.400 -0.216 0.000 0.938 1036 E CB 0.419 30.017 29.700 -0.169 0.000 0.947 1036 E HN 0.658 nan 8.360 nan 0.000 0.478 1037 A N 5.062 127.722 122.820 -0.266 0.000 4.208 1037 A HA 0.589 4.899 4.320 -0.016 0.000 0.243 1037 A C -1.027 176.228 177.584 -0.549 0.000 0.946 1037 A CA -0.624 51.212 52.037 -0.335 0.000 0.652 1037 A CB 1.037 20.024 19.000 -0.021 0.000 1.617 1037 A HN 0.728 nan 8.150 nan 0.000 0.824 1038 H N -1.690 117.428 119.070 0.080 0.000 3.199 1038 H HA 0.567 5.114 4.556 -0.015 0.000 0.292 1038 H C -0.378 174.992 175.328 0.070 0.000 1.600 1038 H CA -0.548 55.531 56.048 0.051 0.000 1.235 1038 H CB 0.015 29.812 29.762 0.058 0.000 1.839 1038 H HN 0.516 nan 8.280 nan 0.000 0.623 1039 L N 0.369 121.705 121.223 0.188 0.000 2.475 1039 L HA 0.094 4.424 4.340 -0.016 0.000 0.212 1039 L C 0.957 177.934 176.870 0.179 0.000 1.204 1039 L CA -0.428 54.493 54.840 0.134 0.000 0.843 1039 L CB 0.176 42.262 42.059 0.045 0.000 1.360 1039 L HN 0.165 nan 8.230 nan 0.000 0.527 1040 V N 0.007 120.036 119.914 0.191 0.000 2.872 1040 V HA 0.068 4.179 4.120 -0.016 0.000 0.307 1040 V C -0.028 176.197 176.094 0.219 0.000 1.072 1040 V CA 0.260 62.686 62.300 0.210 0.000 1.148 1040 V CB 1.290 33.252 31.823 0.231 0.000 0.954 1040 V HN 0.680 nan 8.190 nan 0.000 0.490 1041 S N 7.318 123.156 115.700 0.229 0.000 2.736 1041 S HA 0.520 4.981 4.470 -0.016 0.000 0.285 1041 S C -0.634 174.104 174.600 0.231 0.000 1.163 1041 S CA -0.525 57.813 58.200 0.230 0.000 1.025 1041 S CB 1.377 64.694 63.200 0.194 0.000 1.030 1041 S HN 0.739 nan 8.310 nan 0.000 0.486 1042 M N 3.190 122.963 119.600 0.288 0.000 2.152 1042 M HA 0.293 4.763 4.480 -0.016 0.000 0.354 1042 M C 0.785 177.202 176.300 0.196 0.000 1.173 1042 M CA -0.194 55.268 55.300 0.269 0.000 1.110 1042 M CB 0.568 33.414 32.600 0.410 0.000 1.366 1042 M HN 0.666 nan 8.290 nan 0.000 0.415 1043 E N 1.294 121.556 120.200 0.104 0.000 2.122 1043 E HA -0.069 4.271 4.350 -0.016 0.000 0.190 1043 E C 0.040 176.657 176.600 0.028 0.000 0.977 1043 E CA 0.756 57.188 56.400 0.053 0.000 0.820 1043 E CB 0.275 29.991 29.700 0.028 0.000 0.770 1043 E HN 0.713 nan 8.360 nan 0.000 0.462 1044 N N -0.698 118.019 118.700 0.027 0.000 2.402 1044 N HA 0.146 4.876 4.740 -0.016 0.000 0.294 1044 N C 0.011 175.547 175.510 0.043 0.000 1.203 1044 N CA -0.757 52.303 53.050 0.018 0.000 0.838 1044 N CB 0.979 39.465 38.487 -0.001 0.000 1.306 1044 N HN -0.227 nan 8.380 nan 0.000 0.510 1045 R N -0.049 120.472 120.500 0.034 0.000 2.339 1045 R HA 0.125 4.455 4.340 -0.016 0.000 0.199 1045 R C 0.819 177.152 176.300 0.056 0.000 1.018 1045 R CA 0.467 56.598 56.100 0.052 0.000 1.036 1045 R CB -0.256 30.063 30.300 0.032 0.000 0.899 1045 R HN 0.772 nan 8.270 nan 0.000 0.473 1046 L N -0.320 120.927 121.223 0.041 0.000 2.298 1046 L HA 0.051 4.382 4.340 -0.016 0.000 0.209 1046 L C 2.093 178.994 176.870 0.052 0.000 1.084 1046 L CA 0.961 55.825 54.840 0.040 0.000 0.816 1046 L CB -0.042 42.028 42.059 0.019 0.000 0.967 1046 L HN 0.211 nan 8.230 nan 0.000 0.460 1047 E N 0.062 120.282 120.200 0.034 0.000 2.112 1047 E HA -0.153 4.187 4.350 -0.016 0.000 0.190 1047 E C 2.064 178.718 176.600 0.092 0.000 0.979 1047 E CA 0.830 57.242 56.400 0.021 0.000 0.814 1047 E CB 0.017 29.703 29.700 -0.022 0.000 0.762 1047 E HN 0.547 nan 8.360 nan 0.000 0.460 1048 A N 0.626 123.523 122.820 0.128 0.000 2.032 1048 A HA -0.154 4.157 4.320 -0.016 0.000 0.221 1048 A C 2.230 179.897 177.584 0.138 0.000 1.165 1048 A CA 1.480 53.620 52.037 0.171 0.000 0.645 1048 A CB -0.429 18.710 19.000 0.232 0.000 0.807 1048 A HN 0.235 nan 8.150 nan 0.000 0.453 1049 V N -1.917 118.067 119.914 0.117 0.000 2.535 1049 V HA -0.107 4.003 4.120 -0.016 0.000 0.246 1049 V C 2.146 178.282 176.094 0.069 0.000 1.045 1049 V CA 1.520 63.874 62.300 0.090 0.000 1.058 1049 V CB -0.918 30.949 31.823 0.073 0.000 0.689 1049 V HN 0.594 nan 8.190 nan 0.000 0.461 1050 F N 1.373 121.275 119.950 -0.079 0.000 2.102 1050 F HA -0.143 4.375 4.527 -0.015 0.000 0.298 1050 F C 2.201 177.877 175.800 -0.207 0.000 1.105 1050 F CA 1.708 59.614 58.000 -0.157 0.000 1.239 1050 F CB -0.320 38.541 39.000 -0.232 0.000 0.991 1050 F HN -0.036 nan 8.300 nan 0.000 0.474 1051 V N 0.335 120.329 119.914 0.133 0.000 2.688 1051 V HA -0.290 3.820 4.120 -0.016 0.000 0.256 1051 V C 1.909 178.001 176.094 -0.004 0.000 1.084 1051 V CA 2.069 64.393 62.300 0.040 0.000 1.103 1051 V CB -0.919 30.957 31.823 0.088 0.000 0.688 1051 V HN 0.380 nan 8.190 nan 0.000 0.480 1052 D N -0.352 120.056 120.400 0.014 0.000 2.149 1052 D HA -0.122 4.509 4.640 -0.016 0.000 0.201 1052 D C 2.159 178.411 176.300 -0.079 0.000 0.972 1052 D CA 1.288 55.310 54.000 0.037 0.000 0.835 1052 D CB -0.043 40.827 40.800 0.117 0.000 0.966 1052 D HN 0.360 nan 8.370 nan 0.000 0.476 1053 M N -0.335 119.170 119.600 -0.158 0.000 2.064 1053 M HA -0.084 4.387 4.480 -0.016 0.000 0.260 1053 M C 2.019 178.174 176.300 -0.242 0.000 1.073 1053 M CA 0.879 56.047 55.300 -0.219 0.000 1.124 1053 M CB -0.229 32.178 32.600 -0.322 0.000 1.326 1053 M HN -0.109 nan 8.290 nan 0.000 0.410 1054 V N 0.440 120.175 119.914 -0.299 0.000 3.330 1054 V HA -0.175 3.935 4.120 -0.016 0.000 0.273 1054 V C 2.033 178.015 176.094 -0.186 0.000 1.179 1054 V CA 0.853 63.019 62.300 -0.223 0.000 1.174 1054 V CB -0.889 30.834 31.823 -0.168 0.000 0.794 1054 V HN 0.506 nan 8.190 nan 0.000 0.527 1055 M N -0.463 118.999 119.600 -0.230 0.000 2.858 1055 M HA 0.126 4.596 4.480 -0.016 0.000 0.255 1055 M C 1.933 178.000 176.300 -0.390 0.000 1.336 1055 M CA 1.383 56.476 55.300 -0.345 0.000 1.220 1055 M CB 0.101 32.409 32.600 -0.488 0.000 1.252 1055 M HN 0.352 nan 8.290 nan 0.000 0.538 1056 E N -0.030 119.970 120.200 -0.334 0.000 2.030 1056 E HA -0.119 4.222 4.350 -0.016 0.000 0.189 1056 E C 1.647 178.173 176.600 -0.123 0.000 0.974 1056 E CA 0.745 57.003 56.400 -0.237 0.000 0.807 1056 E CB -0.330 29.252 29.700 -0.197 0.000 0.771 1056 E HN 0.438 nan 8.360 nan 0.000 0.451 1057 N N 1.449 120.073 118.700 -0.128 0.000 2.247 1057 N HA -0.219 4.511 4.740 -0.016 0.000 0.189 1057 N C 1.363 176.815 175.510 -0.096 0.000 1.009 1057 N CA 1.326 54.315 53.050 -0.103 0.000 0.872 1057 N CB -0.096 38.321 38.487 -0.118 0.000 0.980 1057 N HN 0.067 nan 8.380 nan 0.000 0.436 1058 N N -1.059 117.576 118.700 -0.108 0.000 2.356 1058 N HA -0.005 4.726 4.740 -0.016 0.000 0.178 1058 N C -0.058 175.380 175.510 -0.119 0.000 1.075 1058 N CA 0.128 53.107 53.050 -0.118 0.000 0.889 1058 N CB -0.071 38.332 38.487 -0.141 0.000 0.999 1058 N HN 0.043 nan 8.380 nan 0.000 0.464 1059 F N 1.320 121.147 119.950 -0.205 0.000 2.850 1059 F HA 0.318 4.835 4.527 -0.016 0.000 0.306 1059 F C -0.042 175.671 175.800 -0.146 0.000 1.162 1059 F CA -0.414 57.470 58.000 -0.193 0.000 1.327 1059 F CB -0.170 38.667 39.000 -0.273 0.000 0.953 1059 F HN -0.111 nan 8.300 nan 0.000 0.507 1060 E N 0.024 120.244 120.200 0.033 0.000 2.722 1060 E HA -0.363 3.977 4.350 -0.016 0.000 0.265 1060 E C 0.488 177.105 176.600 0.029 0.000 1.081 1060 E CA 1.033 57.445 56.400 0.020 0.000 0.781 1060 E CB -2.289 27.425 29.700 0.024 0.000 1.372 1060 E HN 0.761 nan 8.360 nan 0.000 0.423 1061 N N -1.441 117.263 118.700 0.005 0.000 2.732 1061 N HA -0.284 4.446 4.740 -0.016 0.000 0.250 1061 N C -0.477 175.019 175.510 -0.023 0.000 1.097 1061 N CA 1.189 54.216 53.050 -0.038 0.000 0.812 1061 N CB -0.581 37.885 38.487 -0.035 0.000 1.148 1061 N HN 0.355 nan 8.380 nan 0.000 0.572 1062 K N 1.183 121.602 120.400 0.033 0.000 2.382 1062 K HA 0.143 4.453 4.320 -0.016 0.000 0.275 1062 K C 0.654 177.236 176.600 -0.031 0.000 1.009 1062 K CA -0.274 56.026 56.287 0.021 0.000 0.970 1062 K CB 0.787 33.348 32.500 0.102 0.000 0.934 1062 K HN 0.049 nan 8.250 nan 0.000 0.479 1063 I N 5.140 125.684 120.570 -0.043 0.000 2.818 1063 I HA -0.112 4.049 4.170 -0.016 0.000 0.285 1063 I C 0.246 176.277 176.117 -0.144 0.000 1.160 1063 I CA 0.498 61.750 61.300 -0.080 0.000 1.370 1063 I CB -1.811 36.151 38.000 -0.064 0.000 1.440 1063 I HN 0.474 nan 8.210 nan 0.000 0.555 1064 Y N 5.706 125.796 120.300 -0.349 0.000 2.480 1064 Y HA 0.676 5.217 4.550 -0.016 0.000 0.323 1064 Y C 0.788 176.501 175.900 -0.312 0.000 1.267 1064 Y CA -1.756 56.069 58.100 -0.459 0.000 1.336 1064 Y CB 0.646 38.708 38.460 -0.664 0.000 1.361 1064 Y HN 0.439 nan 8.280 nan 0.000 0.518 1065 R N 0.977 121.295 120.500 -0.304 0.000 2.579 1065 R HA 0.234 4.565 4.340 -0.016 0.000 0.386 1065 R C -0.437 175.643 176.300 -0.367 0.000 1.065 1065 R CA -0.097 55.787 56.100 -0.360 0.000 1.143 1065 R CB 0.255 30.350 30.300 -0.342 0.000 1.357 1065 R HN 0.879 nan 8.270 nan 0.000 0.644 1066 S N -0.152 115.469 115.700 -0.132 0.000 2.549 1066 S HA -0.036 4.424 4.470 -0.016 0.000 0.278 1066 S C 0.111 174.675 174.600 -0.060 0.000 1.344 1066 S CA 0.097 58.238 58.200 -0.098 0.000 1.025 1066 S CB 0.422 63.703 63.200 0.135 0.000 0.851 1066 S HN 0.349 nan 8.310 nan 0.000 0.530 1067 W N 2.744 124.169 121.300 0.208 0.000 2.030 1067 W HA 0.614 5.264 4.660 -0.016 0.000 0.412 1067 W C 0.571 177.205 176.519 0.191 0.000 1.715 1067 W CA -1.013 56.475 57.345 0.238 0.000 1.895 1067 W CB 0.418 30.047 29.460 0.280 0.000 1.381 1067 W HN 0.666 nan 8.180 nan 0.000 0.717 1068 I N -2.801 118.115 120.570 0.577 0.000 3.352 1068 I HA 0.667 4.828 4.170 -0.016 0.000 0.316 1068 I C 0.465 176.837 176.117 0.426 0.000 1.214 1068 I CA -1.297 60.225 61.300 0.370 0.000 0.934 1068 I CB 1.427 39.566 38.000 0.232 0.000 1.310 1068 I HN 0.494 nan 8.210 nan 0.000 0.475 1069 G N 2.254 111.265 108.800 0.351 0.000 3.474 1069 G HA2 0.454 4.405 3.960 -0.016 0.000 0.269 1069 G HA3 0.454 4.405 3.960 -0.016 0.000 0.269 1069 G C -0.166 174.969 174.900 0.392 0.000 1.339 1069 G CA -0.071 45.238 45.100 0.347 0.000 1.258 1069 G HN 0.327 nan 8.290 nan 0.000 0.560 1070 L N 0.047 121.551 121.223 0.467 0.000 2.346 1070 L HA 0.612 4.943 4.340 -0.016 0.000 0.276 1070 L C -0.032 176.933 176.870 0.159 0.000 1.006 1070 L CA -0.836 54.172 54.840 0.279 0.000 0.817 1070 L CB 2.426 44.602 42.059 0.194 0.000 1.272 1070 L HN 0.023 nan 8.230 nan 0.000 0.421 1071 K N 5.238 125.625 120.400 -0.021 0.000 2.834 1071 K HA 0.334 4.645 4.320 -0.016 0.000 0.259 1071 K C -1.141 175.377 176.600 -0.136 0.000 1.158 1071 K CA -0.365 55.749 56.287 -0.288 0.000 1.068 1071 K CB 0.981 33.085 32.500 -0.660 0.000 1.324 1071 K HN 0.660 nan 8.250 nan 0.000 0.552 1072 I N 0.534 121.090 120.570 -0.023 0.000 2.499 1072 I HA 0.547 4.707 4.170 -0.016 0.000 0.296 1072 I C -0.651 175.451 176.117 -0.025 0.000 0.992 1072 I CA -0.180 61.120 61.300 0.001 0.000 1.297 1072 I CB 1.238 39.288 38.000 0.083 0.000 1.410 1072 I HN 0.564 nan 8.210 nan 0.000 0.507 1073 E N 3.590 123.769 120.200 -0.034 0.000 2.380 1073 E HA 0.222 4.562 4.350 -0.016 0.000 0.281 1073 E C -1.734 174.840 176.600 -0.043 0.000 0.999 1073 E CA -0.976 55.399 56.400 -0.040 0.000 0.800 1073 E CB 1.152 30.815 29.700 -0.061 0.000 1.228 1073 E HN 0.843 nan 8.360 nan 0.000 0.436 1074 N N 2.237 120.908 118.700 -0.048 0.000 2.671 1074 N HA 0.168 4.899 4.740 -0.016 0.000 0.303 1074 N C -0.852 174.587 175.510 -0.119 0.000 1.351 1074 N CA -0.767 52.240 53.050 -0.073 0.000 0.991 1074 N CB 0.237 38.684 38.487 -0.065 0.000 1.307 1074 N HN 0.484 nan 8.380 nan 0.000 0.512 1075 K N -1.075 119.265 120.400 -0.101 0.000 2.512 1075 K HA 0.681 4.991 4.320 -0.016 0.000 0.263 1075 K C 0.311 176.869 176.600 -0.070 0.000 0.966 1075 K CA -0.554 55.656 56.287 -0.128 0.000 0.851 1075 K CB 1.792 34.220 32.500 -0.120 0.000 1.395 1075 K HN 0.035 nan 8.250 nan 0.000 0.440 1076 G N 1.158 109.921 108.800 -0.061 0.000 2.641 1076 G HA2 -0.296 3.654 3.960 -0.016 0.000 0.254 1076 G HA3 -0.296 3.654 3.960 -0.016 0.000 0.254 1076 G C 0.215 175.113 174.900 -0.003 0.000 1.315 1076 G CA 0.351 45.438 45.100 -0.022 0.000 0.907 1076 G HN 0.622 nan 8.290 nan 0.000 0.572 1077 Q N 0.059 119.864 119.800 0.009 0.000 2.444 1077 Q HA 0.108 4.438 4.340 -0.016 0.000 0.206 1077 Q C 2.431 178.440 176.000 0.015 0.000 0.948 1077 Q CA 0.743 56.558 55.803 0.020 0.000 0.946 1077 Q CB 0.005 28.757 28.738 0.023 0.000 1.027 1077 Q HN 0.611 nan 8.270 nan 0.000 0.513 1078 R N 0.019 120.521 120.500 0.003 0.000 2.393 1078 R HA 0.124 4.455 4.340 -0.016 0.000 0.244 1078 R C 0.554 176.845 176.300 -0.016 0.000 0.920 1078 R CA 0.052 56.151 56.100 -0.003 0.000 1.076 1078 R CB 0.536 30.833 30.300 -0.005 0.000 1.119 1078 R HN 0.060 nan 8.270 nan 0.000 0.524 1079 S N 1.299 116.988 115.700 -0.019 0.000 2.549 1079 S HA -0.017 4.443 4.470 -0.016 0.000 0.283 1079 S C 0.461 175.042 174.600 -0.031 0.000 1.320 1079 S CA -0.737 57.443 58.200 -0.034 0.000 1.058 1079 S CB 0.458 63.632 63.200 -0.044 0.000 0.882 1079 S HN 0.467 nan 8.310 nan 0.000 0.498 1080 N N 3.156 121.831 118.700 -0.041 0.000 3.115 1080 N HA 0.192 4.922 4.740 -0.016 0.000 0.305 1080 N C -0.657 174.814 175.510 -0.065 0.000 1.305 1080 N CA -0.348 52.676 53.050 -0.045 0.000 1.154 1080 N CB -0.498 37.963 38.487 -0.043 0.000 1.454 1080 N HN 0.498 nan 8.380 nan 0.000 0.551 1081 L N 0.305 121.488 121.223 -0.068 0.000 2.393 1081 L HA 0.513 4.843 4.340 -0.016 0.000 0.260 1081 L C -0.646 176.168 176.870 -0.094 0.000 1.002 1081 L CA -1.038 53.729 54.840 -0.123 0.000 0.818 1081 L CB 2.257 44.215 42.059 -0.168 0.000 1.369 1081 L HN 0.416 nan 8.230 nan 0.000 0.412 1082 E N 0.389 120.485 120.200 -0.172 0.000 2.392 1082 E HA 0.473 4.813 4.350 -0.016 0.000 0.279 1082 E C -2.169 174.322 176.600 -0.181 0.000 0.964 1082 E CA -0.963 55.404 56.400 -0.056 0.000 0.777 1082 E CB 1.520 31.223 29.700 0.004 0.000 1.249 1082 E HN 0.326 nan 8.360 nan 0.000 0.449 1083 W N 1.143 122.438 121.300 -0.008 0.000 2.570 1083 W HA 0.317 4.967 4.660 -0.017 0.000 0.337 1083 W C 1.656 178.173 176.519 -0.003 0.000 1.067 1083 W CA -0.171 57.171 57.345 -0.005 0.000 1.229 1083 W CB 1.871 31.331 29.460 0.000 0.000 1.355 1083 W HN 0.776 nan 8.180 nan 0.000 0.555 1084 S N 0.066 115.892 115.700 0.210 0.000 2.359 1084 S HA -0.290 4.170 4.470 -0.016 0.000 0.224 1084 S C 1.343 176.015 174.600 0.121 0.000 1.035 1084 S CA 1.884 60.158 58.200 0.122 0.000 1.018 1084 S CB -0.703 62.552 63.200 0.092 0.000 0.876 1084 S HN 0.647 nan 8.310 nan 0.000 0.448 1085 D N 1.355 121.842 120.400 0.144 0.000 2.311 1085 D HA 0.081 4.711 4.640 -0.016 0.000 0.212 1085 D C 1.597 177.941 176.300 0.074 0.000 0.972 1085 D CA 1.135 55.187 54.000 0.088 0.000 0.887 1085 D CB -1.193 39.645 40.800 0.063 0.000 0.915 1085 D HN 0.825 nan 8.370 nan 0.000 0.497 1086 G N -0.214 108.653 108.800 0.112 0.000 2.195 1086 G HA2 -0.281 3.669 3.960 -0.016 0.000 0.246 1086 G HA3 -0.281 3.669 3.960 -0.016 0.000 0.246 1086 G C 0.354 175.295 174.900 0.068 0.000 0.984 1086 G CA 0.447 45.599 45.100 0.087 0.000 0.633 1086 G HN 0.918 nan 8.290 nan 0.000 0.525 1087 S N 0.592 116.312 115.700 0.034 0.000 2.562 1087 S HA 0.632 5.092 4.470 -0.016 0.000 0.281 1087 S C 0.799 175.368 174.600 -0.051 0.000 1.333 1087 S CA 0.584 58.745 58.200 -0.064 0.000 1.052 1087 S CB 1.588 64.669 63.200 -0.198 0.000 0.884 1087 S HN 0.842 nan 8.310 nan 0.000 0.506 1088 S N 1.656 117.329 115.700 -0.046 0.000 2.606 1088 S HA 0.282 4.742 4.470 -0.016 0.000 0.257 1088 S C 0.407 174.988 174.600 -0.031 0.000 1.327 1088 S CA -0.553 57.655 58.200 0.013 0.000 0.984 1088 S CB -0.054 63.151 63.200 0.007 0.000 0.941 1088 S HN 0.693 nan 8.310 nan 0.000 0.576 1089 I N 2.039 122.669 120.570 0.100 0.000 2.301 1089 I HA 0.162 4.322 4.170 -0.016 0.000 0.292 1089 I C 0.749 176.907 176.117 0.068 0.000 1.046 1089 I CA -0.057 61.341 61.300 0.164 0.000 1.282 1089 I CB 0.980 39.145 38.000 0.275 0.000 1.409 1089 I HN 0.706 nan 8.210 nan 0.000 0.484 1090 S N 5.127 120.845 115.700 0.030 0.000 2.733 1090 S HA 0.193 4.653 4.470 -0.016 0.000 0.247 1090 S C -0.243 174.448 174.600 0.151 0.000 1.043 1090 S CA -0.300 57.929 58.200 0.049 0.000 1.066 1090 S CB 0.306 63.502 63.200 -0.006 0.000 1.045 1090 S HN 0.574 nan 8.310 nan 0.000 0.586 1091 Y N 1.095 121.394 120.300 -0.000 0.000 2.474 1091 Y HA 0.599 5.139 4.550 -0.016 0.000 0.326 1091 Y C -1.414 174.557 175.900 0.118 0.000 1.160 1091 Y CA -1.025 57.092 58.100 0.028 0.000 1.056 1091 Y CB 1.025 39.479 38.460 -0.010 0.000 1.330 1091 Y HN 0.218 nan 8.280 nan 0.000 0.447 1092 E N 2.261 122.118 120.200 -0.572 0.000 2.459 1092 E HA 0.453 4.793 4.350 -0.016 0.000 0.275 1092 E C -1.580 174.646 176.600 -0.623 0.000 0.987 1092 E CA -1.317 54.808 56.400 -0.460 0.000 0.828 1092 E CB 2.479 32.051 29.700 -0.213 0.000 1.428 1092 E HN 0.423 nan 8.360 nan 0.000 0.457 1093 N N 0.745 119.268 118.700 -0.295 0.000 3.161 1093 N HA 0.132 4.863 4.740 -0.016 0.000 0.174 1093 N C -2.054 173.443 175.510 -0.022 0.000 1.308 1093 N CA 0.072 53.036 53.050 -0.142 0.000 1.294 1093 N CB 0.029 38.428 38.487 -0.147 0.000 1.642 1093 N HN 0.330 nan 8.380 nan 0.000 0.624 1094 L N 1.752 122.980 121.223 0.010 0.000 2.312 1094 L HA 0.345 4.676 4.340 -0.016 0.000 0.281 1094 L C 1.306 178.264 176.870 0.148 0.000 1.070 1094 L CA -0.810 54.070 54.840 0.067 0.000 0.805 1094 L CB 0.662 42.741 42.059 0.034 0.000 1.174 1094 L HN 0.357 nan 8.230 nan 0.000 0.434 1095 Y N 2.632 122.950 120.300 0.031 0.000 2.145 1095 Y HA -0.196 4.345 4.550 -0.016 0.000 0.286 1095 Y C 1.276 177.200 175.900 0.040 0.000 1.145 1095 Y CA 0.929 59.048 58.100 0.032 0.000 1.148 1095 Y CB 0.018 38.486 38.460 0.013 0.000 0.981 1095 Y HN 0.670 nan 8.280 nan 0.000 0.507 1096 E N 3.496 123.891 120.200 0.324 0.000 2.437 1096 E HA 0.039 4.379 4.350 -0.016 0.000 0.263 1096 E C -2.314 174.360 176.600 0.124 0.000 1.030 1096 E CA -1.396 55.132 56.400 0.214 0.000 0.934 1096 E CB -0.269 29.527 29.700 0.160 0.000 0.943 1096 E HN 0.217 nan 8.360 nan 0.000 0.444 1097 P HA -0.069 nan 4.420 nan 0.000 0.271 1097 P C -0.779 176.628 177.300 0.178 0.000 1.218 1097 P CA -0.006 63.101 63.100 0.011 0.000 0.780 1097 P CB 0.255 31.922 31.700 -0.054 0.000 0.901 1098 Y N 2.076 122.357 120.300 -0.031 0.000 2.784 1098 Y HA 0.056 4.596 4.550 -0.016 0.000 0.355 1098 Y C 1.444 177.327 175.900 -0.028 0.000 1.198 1098 Y CA -0.738 57.346 58.100 -0.027 0.000 1.588 1098 Y CB -0.413 38.033 38.460 -0.025 0.000 1.220 1098 Y HN 0.118 nan 8.280 nan 0.000 0.517 1099 M N 2.346 122.017 119.600 0.118 0.000 2.531 1099 M HA 0.328 4.798 4.480 -0.016 0.000 0.262 1099 M C -0.252 176.054 176.300 0.010 0.000 1.168 1099 M CA -0.511 54.815 55.300 0.044 0.000 0.926 1099 M CB 1.175 33.787 32.600 0.020 0.000 1.445 1099 M HN 0.434 nan 8.290 nan 0.000 0.531 1100 E N 1.147 121.329 120.200 -0.028 0.000 2.738 1100 E HA 0.244 4.585 4.350 -0.016 0.000 0.347 1100 E C -1.818 174.714 176.600 -0.114 0.000 1.077 1100 E CA -0.188 56.168 56.400 -0.073 0.000 0.755 1100 E CB 0.650 30.307 29.700 -0.072 0.000 1.576 1100 E HN 0.386 nan 8.360 nan 0.000 0.379 1101 K N 1.506 121.841 120.400 -0.108 0.000 2.144 1101 K HA 0.628 4.938 4.320 -0.016 0.000 0.270 1101 K C -0.725 175.768 176.600 -0.179 0.000 1.005 1101 K CA -0.673 55.528 56.287 -0.143 0.000 0.932 1101 K CB 1.345 33.771 32.500 -0.124 0.000 1.021 1101 K HN 0.407 nan 8.250 nan 0.000 0.462 1102 c N 3.568 122.046 118.600 -0.204 0.000 3.362 1102 c HA 0.298 4.858 4.570 -0.016 0.000 0.276 1102 c C -0.284 173.857 174.090 0.085 0.000 1.102 1102 c CA -1.175 55.010 56.329 -0.239 0.000 1.361 1102 c CB -1.181 40.969 42.510 -0.600 0.000 1.822 1102 c HN 0.693 nan 8.230 nan 0.000 0.538 1103 F N 2.734 122.755 119.950 0.118 0.000 2.646 1103 F HA 0.417 4.934 4.527 -0.016 0.000 0.313 1103 F C 0.693 176.762 175.800 0.447 0.000 1.256 1103 F CA 0.254 58.428 58.000 0.290 0.000 1.354 1103 F CB 0.139 39.332 39.000 0.322 0.000 1.159 1103 F HN 0.433 nan 8.300 nan 0.000 0.589 1104 L N -1.424 120.154 121.223 0.592 0.000 2.816 1104 L HA 0.583 4.913 4.340 -0.016 0.000 0.262 1104 L C -0.940 175.975 176.870 0.075 0.000 1.106 1104 L CA -1.459 53.635 54.840 0.423 0.000 0.973 1104 L CB 1.435 43.732 42.059 0.397 0.000 1.570 1104 L HN 0.517 nan 8.230 nan 0.000 0.379 1105 M N -0.175 119.376 119.600 -0.081 0.000 2.386 1105 M HA 0.520 4.991 4.480 -0.016 0.000 0.245 1105 M C -0.975 175.159 176.300 -0.276 0.000 0.982 1105 M CA -0.250 54.889 55.300 -0.270 0.000 0.860 1105 M CB 0.711 33.140 32.600 -0.286 0.000 1.371 1105 M HN 0.562 nan 8.290 nan 0.000 0.425 1106 D N 2.756 123.041 120.400 -0.192 0.000 2.348 1106 D HA 0.019 4.649 4.640 -0.016 0.000 0.259 1106 D C -0.765 175.379 176.300 -0.260 0.000 1.296 1106 D CA 0.558 54.418 54.000 -0.235 0.000 0.931 1106 D CB 0.455 41.177 40.800 -0.131 0.000 1.067 1106 D HN 0.570 nan 8.370 nan 0.000 0.503 1107 H N 3.461 122.197 119.070 -0.558 0.000 2.525 1107 H HA 0.198 4.744 4.556 -0.016 0.000 0.339 1107 H C 0.099 175.255 175.328 -0.286 0.000 1.109 1107 H CA 0.035 55.806 56.048 -0.461 0.000 1.352 1107 H CB 1.435 30.741 29.762 -0.760 0.000 1.461 1107 H HN 0.493 nan 8.280 nan 0.000 0.533 1108 Q N 2.293 121.894 119.800 -0.331 0.000 2.563 1108 Q HA 0.108 4.439 4.340 -0.016 0.000 0.236 1108 Q C -0.370 175.578 176.000 -0.088 0.000 0.792 1108 Q CA 0.509 56.250 55.803 -0.103 0.000 0.960 1108 Q CB 0.732 29.396 28.738 -0.123 0.000 1.304 1108 Q HN 0.689 nan 8.270 nan 0.000 0.566 1109 S N -1.410 114.074 115.700 -0.361 0.000 2.590 1109 S HA 0.587 5.048 4.470 -0.016 0.000 0.286 1109 S C 0.416 174.890 174.600 -0.210 0.000 1.147 1109 S CA 0.169 58.289 58.200 -0.133 0.000 0.963 1109 S CB 1.569 64.741 63.200 -0.047 0.000 1.124 1109 S HN 0.537 nan 8.310 nan 0.000 0.458 1110 G N 2.208 110.988 108.800 -0.035 0.000 3.377 1110 G HA2 -0.222 3.728 3.960 -0.016 0.000 0.304 1110 G HA3 -0.222 3.728 3.960 -0.016 0.000 0.304 1110 G C -0.381 174.512 174.900 -0.012 0.000 1.366 1110 G CA 0.362 45.465 45.100 0.005 0.000 1.020 1110 G HN 1.695 nan 8.290 nan 0.000 0.621 1111 L N 4.724 125.891 121.223 -0.093 0.000 2.296 1111 L HA 0.703 5.033 4.340 -0.016 0.000 0.286 1111 L C -1.793 174.987 176.870 -0.150 0.000 1.023 1111 L CA -2.250 52.567 54.840 -0.037 0.000 0.812 1111 L CB 1.321 43.401 42.059 0.035 0.000 1.223 1111 L HN 0.460 nan 8.230 nan 0.000 0.421 1112 P HA 0.150 nan 4.420 nan 0.000 0.271 1112 P C -1.009 176.271 177.300 -0.035 0.000 1.216 1112 P CA -0.302 62.705 63.100 -0.155 0.000 0.776 1112 P CB 0.917 32.578 31.700 -0.065 0.000 0.881 1113 K N 1.862 122.253 120.400 -0.016 0.000 2.209 1113 K HA 0.346 4.657 4.320 -0.016 0.000 0.238 1113 K C -0.443 176.278 176.600 0.200 0.000 1.028 1113 K CA -0.111 56.291 56.287 0.191 0.000 0.935 1113 K CB 0.419 33.009 32.500 0.150 0.000 1.162 1113 K HN 0.503 nan 8.250 nan 0.000 0.485 1114 W N 0.950 122.325 121.300 0.126 0.000 2.471 1114 W HA 0.292 4.942 4.660 -0.017 0.000 0.318 1114 W C 0.319 177.005 176.519 0.279 0.000 1.034 1114 W CA -0.291 57.185 57.345 0.217 0.000 1.224 1114 W CB 0.606 30.186 29.460 0.200 0.000 1.335 1114 W HN 0.344 nan 8.180 nan 0.000 0.452 1115 H N 1.277 120.564 119.070 0.361 0.000 2.806 1115 H HA 0.340 4.886 4.556 -0.016 0.000 0.367 1115 H C -0.184 175.187 175.328 0.072 0.000 1.136 1115 H CA -0.482 55.687 56.048 0.201 0.000 1.178 1115 H CB 2.031 31.851 29.762 0.096 0.000 1.718 1115 H HN 0.421 nan 8.280 nan 0.000 0.540 1116 T N 1.360 115.835 114.554 -0.132 0.000 2.926 1116 T HA 0.620 4.961 4.350 -0.016 0.000 0.307 1116 T C 0.124 174.907 174.700 0.138 0.000 1.059 1116 T CA -0.192 61.704 62.100 -0.341 0.000 1.122 1116 T CB 0.890 69.406 68.868 -0.586 0.000 0.972 1116 T HN 0.684 nan 8.240 nan 0.000 0.545 1117 A N 1.837 124.696 122.820 0.065 0.000 2.574 1117 A HA 0.546 4.856 4.320 -0.016 0.000 0.297 1117 A C -0.689 176.963 177.584 0.112 0.000 1.062 1117 A CA -1.019 51.126 52.037 0.180 0.000 0.686 1117 A CB 1.389 20.620 19.000 0.385 0.000 1.285 1117 A HN 0.923 nan 8.150 nan 0.000 0.403 1118 D N 1.141 121.609 120.400 0.112 0.000 2.472 1118 D HA 0.109 4.739 4.640 -0.016 0.000 0.248 1118 D C 1.253 177.584 176.300 0.051 0.000 1.174 1118 D CA 0.325 54.361 54.000 0.061 0.000 0.883 1118 D CB 0.385 41.230 40.800 0.074 0.000 1.149 1118 D HN 0.450 nan 8.370 nan 0.000 0.488 1119 c N 3.489 122.048 118.600 -0.068 0.000 2.403 1119 c HA -0.112 4.449 4.570 -0.016 0.000 0.282 1119 c C 1.303 175.377 174.090 -0.027 0.000 1.297 1119 c CA 0.353 56.587 56.329 -0.158 0.000 1.785 1119 c CB -0.750 41.648 42.510 -0.186 0.000 1.963 1119 c HN 0.622 nan 8.230 nan 0.000 0.507 1120 E N 1.586 121.814 120.200 0.046 0.000 2.368 1120 E HA 0.185 4.525 4.350 -0.016 0.000 0.283 1120 E C 0.100 176.799 176.600 0.165 0.000 1.476 1120 E CA 0.236 56.694 56.400 0.096 0.000 1.786 1120 E CB -0.223 29.517 29.700 0.067 0.000 1.518 1120 E HN 0.715 nan 8.360 nan 0.000 0.456 1121 E N 0.753 121.126 120.200 0.288 0.000 2.277 1121 E HA 0.291 4.632 4.350 -0.016 0.000 0.266 1121 E C -0.837 176.051 176.600 0.480 0.000 0.901 1121 E CA -0.773 55.853 56.400 0.376 0.000 0.782 1121 E CB 1.309 31.299 29.700 0.483 0.000 1.228 1121 E HN -0.126 nan 8.360 nan 0.000 0.424 1122 K N 2.791 123.363 120.400 0.287 0.000 2.292 1122 K HA 0.390 4.701 4.320 -0.016 0.000 0.270 1122 K C -1.086 175.565 176.600 0.085 0.000 1.062 1122 K CA -0.432 55.993 56.287 0.230 0.000 0.916 1122 K CB 0.901 33.480 32.500 0.132 0.000 1.166 1122 K HN 0.373 nan 8.250 nan 0.000 0.458 1123 N N -0.198 118.521 118.700 0.032 0.000 2.972 1123 N HA 0.299 5.029 4.740 -0.016 0.000 0.262 1123 N C -0.842 174.510 175.510 -0.263 0.000 1.478 1123 N CA -0.858 52.009 53.050 -0.305 0.000 0.841 1123 N CB 1.057 39.027 38.487 -0.862 0.000 1.512 1123 N HN 0.196 nan 8.380 nan 0.000 0.548 1124 V N -1.495 118.217 119.914 -0.337 0.000 3.441 1124 V HA 0.822 4.932 4.120 -0.016 0.000 0.300 1124 V C -0.439 175.538 176.094 -0.195 0.000 1.062 1124 V CA -0.045 62.054 62.300 -0.335 0.000 1.064 1124 V CB 0.151 31.847 31.823 -0.211 0.000 1.197 1124 V HN 0.703 nan 8.190 nan 0.000 0.451 1125 F N -1.483 118.532 119.950 0.109 0.000 3.215 1125 F HA 0.852 5.370 4.527 -0.015 0.000 0.326 1125 F C -0.735 175.143 175.800 0.130 0.000 1.189 1125 F CA -1.612 56.490 58.000 0.169 0.000 0.905 1125 F CB 1.798 40.974 39.000 0.294 0.000 1.485 1125 F HN 0.851 nan 8.300 nan 0.000 0.508 1126 M N 1.314 121.259 119.600 0.574 0.000 2.373 1126 M HA 0.582 5.052 4.480 -0.016 0.000 0.290 1126 M C -1.932 174.530 176.300 0.270 0.000 1.143 1126 M CA -0.176 55.304 55.300 0.300 0.000 0.949 1126 M CB 1.758 34.446 32.600 0.146 0.000 1.756 1126 M HN 0.928 nan 8.290 nan 0.000 0.494 1127 c N 2.158 120.875 118.600 0.196 0.000 2.478 1127 c HA 0.858 5.418 4.570 -0.016 0.000 0.379 1127 c C -0.249 173.948 174.090 0.180 0.000 1.470 1127 c CA -0.396 56.083 56.329 0.250 0.000 2.066 1127 c CB 1.532 44.301 42.510 0.431 0.000 2.001 1127 c HN 0.892 nan 8.230 nan 0.000 0.550 1128 K N 0.219 120.734 120.400 0.191 0.000 2.653 1128 K HA 0.504 4.814 4.320 -0.016 0.000 0.274 1128 K C -1.937 174.686 176.600 0.038 0.000 0.974 1128 K CA -0.349 55.898 56.287 -0.067 0.000 0.868 1128 K CB 1.273 33.696 32.500 -0.128 0.000 1.408 1128 K HN 0.762 nan 8.250 nan 0.000 0.397 1129 F N -0.237 119.665 119.950 -0.080 0.000 2.741 1129 F HA 0.405 4.924 4.527 -0.012 0.000 0.311 1129 F C -1.735 173.944 175.800 -0.202 0.000 1.149 1129 F CA -0.911 57.017 58.000 -0.121 0.000 0.930 1129 F CB 1.382 40.280 39.000 -0.171 0.000 1.312 1129 F HN 0.440 nan 8.300 nan 0.000 0.450 1130 Q N 2.540 122.388 119.800 0.079 0.000 2.293 1130 Q HA 0.603 4.934 4.340 -0.016 0.000 0.261 1130 Q C -1.132 174.836 176.000 -0.054 0.000 0.960 1130 Q CA -0.812 54.840 55.803 -0.250 0.000 0.882 1130 Q CB 1.571 30.058 28.738 -0.419 0.000 1.275 1130 Q HN 0.869 nan 8.270 nan 0.000 0.445 1131 L N 5.208 126.379 121.223 -0.086 0.000 2.483 1131 L HA 0.244 4.574 4.340 -0.016 0.000 0.275 1131 L C -1.393 175.421 176.870 -0.094 0.000 1.220 1131 L CA -1.358 53.459 54.840 -0.038 0.000 0.833 1131 L CB -0.235 41.808 42.059 -0.028 0.000 1.102 1131 L HN 0.671 nan 8.230 nan 0.000 0.490 1132 P HA 0.000 nan 4.420 nan 0.000 0.216 1132 P CA 0.000 63.051 63.100 -0.082 0.000 0.800 1132 P CB 0.000 31.648 31.700 -0.086 0.000 0.726