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 3jwo_1_C DATA FIRST_RESID 1000 DATA SEQUENCE MKKVVLGKKG DTVELTcTAS QKKSIQFHWK NSNQIKILGN QGSFLTKGPS DATA SEQUENCE KLNDRADSRR SLWDQGNFPL IIKNLKIEDS DTYIcEVEDQ KEEVQLLVFG DATA SEQUENCE LTANSDTHLL QGQSLTLTLE SPPGSSPSVQ cRSPRGKNIQ GGKTLSVSQL DATA SEQUENCE ELQDSGTWTc TVLQNQKKVE FKIDIVVLAF QKAS 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 1000 M HA 0.000 nan 4.480 nan 0.000 0.227 1000 M C 0.000 176.313 176.300 0.022 0.000 1.140 1000 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1000 M CB 0.000 32.613 32.600 0.021 0.000 1.302 1001 K N 1.211 121.626 120.400 0.026 0.000 2.328 1001 K HA 0.485 4.805 4.320 0.000 0.000 0.246 1001 K C -1.430 175.194 176.600 0.040 0.000 0.955 1001 K CA -0.725 55.581 56.287 0.032 0.000 0.817 1001 K CB 2.501 35.019 32.500 0.030 0.000 1.208 1001 K HN 0.661 nan 8.250 nan 0.000 0.432 1002 K N 3.115 123.544 120.400 0.049 0.000 2.402 1002 K HA 0.103 4.423 4.320 0.000 0.000 0.285 1002 K C -1.079 175.560 176.600 0.064 0.000 1.054 1002 K CA -0.224 56.097 56.287 0.057 0.000 1.001 1002 K CB 0.514 33.055 32.500 0.069 0.000 0.946 1002 K HN 0.297 nan 8.250 nan 0.000 0.473 1003 V N 5.040 124.988 119.914 0.057 0.000 2.483 1003 V HA 0.351 4.471 4.120 0.000 0.000 0.295 1003 V C -0.527 175.605 176.094 0.062 0.000 1.035 1003 V CA -0.856 61.479 62.300 0.059 0.000 0.896 1003 V CB 1.869 33.725 31.823 0.054 0.000 0.986 1003 V HN 0.506 nan 8.190 nan 0.000 0.447 1004 V N 6.097 126.049 119.914 0.065 0.000 2.525 1004 V HA 0.457 4.577 4.120 0.000 0.000 0.299 1004 V C -0.340 175.789 176.094 0.059 0.000 1.034 1004 V CA -0.464 61.872 62.300 0.060 0.000 0.863 1004 V CB 1.760 33.618 31.823 0.058 0.000 0.999 1004 V HN 0.625 nan 8.190 nan 0.000 0.423 1005 L N 4.158 125.425 121.223 0.073 0.000 2.325 1005 L HA 0.887 5.227 4.340 0.000 0.000 0.279 1005 L C 0.711 177.625 176.870 0.074 0.000 1.054 1005 L CA -0.149 54.752 54.840 0.101 0.000 0.804 1005 L CB 1.606 43.777 42.059 0.187 0.000 1.200 1005 L HN 0.760 nan 8.230 nan 0.000 0.436 1006 G N 1.787 110.630 108.800 0.071 0.000 2.619 1006 G HA2 0.505 4.465 3.960 0.000 0.000 0.296 1006 G HA3 0.505 4.465 3.960 0.000 0.000 0.296 1006 G C -1.421 173.524 174.900 0.075 0.000 1.334 1006 G CA -0.652 44.474 45.100 0.044 0.000 0.934 1006 G HN 0.433 nan 8.290 nan 0.000 0.476 1007 K N 0.835 121.256 120.400 0.035 0.000 2.156 1007 K HA 0.247 4.567 4.320 0.000 0.000 0.271 1007 K C 0.134 176.794 176.600 0.100 0.000 0.995 1007 K CA -0.661 55.664 56.287 0.064 0.000 0.890 1007 K CB 2.073 34.520 32.500 -0.089 0.000 1.073 1007 K HN 0.511 nan 8.250 nan 0.000 0.454 1008 K N 1.066 121.573 120.400 0.178 0.000 2.472 1008 K HA -0.086 4.234 4.320 0.000 0.000 0.280 1008 K C 0.743 177.403 176.600 0.100 0.000 1.028 1008 K CA 1.311 57.674 56.287 0.127 0.000 1.045 1008 K CB 0.007 32.595 32.500 0.145 0.000 0.902 1008 K HN 0.816 nan 8.250 nan 0.000 0.478 1009 G N 2.995 111.829 108.800 0.058 0.000 2.268 1009 G HA2 -0.249 3.711 3.960 0.000 0.000 0.240 1009 G HA3 -0.249 3.711 3.960 0.000 0.000 0.240 1009 G C 0.065 174.979 174.900 0.023 0.000 1.010 1009 G CA 0.271 45.396 45.100 0.041 0.000 0.618 1009 G HN 0.711 nan 8.290 nan 0.000 0.516 1010 D N 0.596 121.008 120.400 0.021 0.000 2.411 1010 D HA 0.631 5.271 4.640 0.000 0.000 0.251 1010 D C 0.565 176.857 176.300 -0.013 0.000 1.201 1010 D CA 0.610 54.610 54.000 -0.001 0.000 0.996 1010 D CB 0.729 41.522 40.800 -0.011 0.000 1.101 1010 D HN 0.092 nan 8.370 nan 0.000 0.504 1011 T N 0.012 114.552 114.554 -0.023 0.000 2.855 1011 T HA 0.531 4.881 4.350 0.000 0.000 0.281 1011 T C -0.918 173.755 174.700 -0.044 0.000 1.007 1011 T CA -0.584 61.495 62.100 -0.036 0.000 1.009 1011 T CB 1.526 70.371 68.868 -0.037 0.000 0.983 1011 T HN 0.087 nan 8.240 nan 0.000 0.455 1012 V N 2.457 122.334 119.914 -0.062 0.000 2.656 1012 V HA 0.594 4.714 4.120 0.000 0.000 0.307 1012 V C -1.021 175.014 176.094 -0.100 0.000 1.051 1012 V CA -0.824 61.435 62.300 -0.068 0.000 0.893 1012 V CB 1.891 33.677 31.823 -0.062 0.000 0.999 1012 V HN 0.968 nan 8.190 nan 0.000 0.426 1013 E N 6.043 126.192 120.200 -0.085 0.000 2.114 1013 E HA 0.479 4.829 4.350 0.000 0.000 0.266 1013 E C -1.462 175.079 176.600 -0.100 0.000 0.896 1013 E CA -0.604 55.734 56.400 -0.103 0.000 0.750 1013 E CB 1.258 30.918 29.700 -0.066 0.000 1.121 1013 E HN 0.724 nan 8.360 nan 0.000 0.413 1014 L N 4.545 125.656 121.223 -0.188 0.000 2.276 1014 L HA 0.321 4.661 4.340 0.000 0.000 0.286 1014 L C 0.617 177.478 176.870 -0.016 0.000 1.061 1014 L CA -0.578 54.174 54.840 -0.147 0.000 0.807 1014 L CB 1.172 43.014 42.059 -0.361 0.000 1.177 1014 L HN 0.604 nan 8.230 nan 0.000 0.429 1015 T N -0.727 113.912 114.554 0.141 0.000 2.918 1015 T HA 0.520 4.870 4.350 0.000 0.000 0.283 1015 T C -0.393 174.510 174.700 0.338 0.000 1.001 1015 T CA -0.736 61.477 62.100 0.187 0.000 1.041 1015 T CB 1.854 70.778 68.868 0.093 0.000 1.028 1015 T HN 0.637 nan 8.240 nan 0.000 0.511 1016 c N 2.086 120.827 118.600 0.236 0.000 2.871 1016 c HA 0.687 5.257 4.570 0.000 0.000 0.378 1016 c C -0.874 173.242 174.090 0.042 0.000 1.052 1016 c CA -0.205 56.217 56.329 0.155 0.000 1.250 1016 c CB 0.546 43.151 42.510 0.159 0.000 1.689 1016 c HN 1.130 nan 8.230 nan 0.000 0.506 1017 T N 4.516 119.087 114.554 0.027 0.000 2.928 1017 T HA 0.704 5.054 4.350 0.000 0.000 0.296 1017 T C 0.020 174.743 174.700 0.038 0.000 1.000 1017 T CA -0.114 61.972 62.100 -0.023 0.000 0.989 1017 T CB 1.608 70.457 68.868 -0.032 0.000 1.005 1017 T HN 1.090 nan 8.240 nan 0.000 0.442 1018 A N 1.822 124.686 122.820 0.074 0.000 2.287 1018 A HA 0.596 4.916 4.320 0.000 0.000 0.273 1018 A C 1.648 179.264 177.584 0.054 0.000 1.091 1018 A CA -0.079 52.030 52.037 0.120 0.000 0.817 1018 A CB 0.152 19.298 19.000 0.244 0.000 1.069 1018 A HN 0.976 nan 8.150 nan 0.000 0.492 1019 S N -0.288 115.441 115.700 0.049 0.000 2.423 1019 S HA -0.059 4.411 4.470 0.000 0.000 0.231 1019 S C 0.716 175.333 174.600 0.027 0.000 1.014 1019 S CA 1.134 59.352 58.200 0.029 0.000 0.965 1019 S CB -0.278 62.937 63.200 0.024 0.000 0.785 1019 S HN 0.923 nan 8.310 nan 0.000 0.495 1020 Q N 0.795 120.620 119.800 0.041 0.000 2.413 1020 Q HA 0.407 4.747 4.340 0.000 0.000 0.276 1020 Q C -1.661 174.367 176.000 0.045 0.000 1.099 1020 Q CA -0.873 54.952 55.803 0.037 0.000 0.814 1020 Q CB 1.230 29.991 28.738 0.037 0.000 1.379 1020 Q HN 0.165 nan 8.270 nan 0.000 0.436 1021 K N 2.656 123.074 120.400 0.030 0.000 2.121 1021 K HA 0.179 4.499 4.320 0.000 0.000 0.235 1021 K C -0.479 176.155 176.600 0.055 0.000 1.200 1021 K CA 0.079 56.380 56.287 0.024 0.000 1.115 1021 K CB -0.285 32.219 32.500 0.007 0.000 1.474 1021 K HN 0.617 nan 8.250 nan 0.000 0.295 1022 K N -1.439 119.023 120.400 0.103 0.000 2.568 1022 K HA 0.187 4.507 4.320 0.000 0.000 0.273 1022 K C -0.935 175.823 176.600 0.263 0.000 0.951 1022 K CA -0.816 55.556 56.287 0.142 0.000 0.854 1022 K CB 1.429 33.990 32.500 0.102 0.000 1.424 1022 K HN 0.000 nan 8.250 nan 0.000 0.427 1023 S N 3.074 118.946 115.700 0.286 0.000 2.498 1023 S HA 0.341 4.811 4.470 0.000 0.000 0.281 1023 S C 0.268 174.976 174.600 0.179 0.000 1.265 1023 S CA -0.607 57.824 58.200 0.385 0.000 1.071 1023 S CB -0.688 62.732 63.200 0.367 0.000 0.894 1023 S HN 0.548 nan 8.310 nan 0.000 0.491 1024 I N 1.740 122.345 120.570 0.058 0.000 2.969 1024 I HA 0.481 4.651 4.170 0.000 0.000 0.307 1024 I C -0.657 175.277 176.117 -0.305 0.000 1.149 1024 I CA -1.348 59.894 61.300 -0.096 0.000 1.008 1024 I CB 1.687 39.670 38.000 -0.028 0.000 1.232 1024 I HN 0.284 nan 8.210 nan 0.000 0.435 1025 Q N 4.090 123.743 119.800 -0.244 0.000 2.292 1025 Q HA 0.136 4.476 4.340 0.000 0.000 0.290 1025 Q C -0.812 174.989 176.000 -0.332 0.000 1.161 1025 Q CA 0.692 56.307 55.803 -0.313 0.000 0.974 1025 Q CB -0.370 28.237 28.738 -0.218 0.000 1.136 1025 Q HN 0.561 nan 8.270 nan 0.000 0.398 1026 F N 0.076 119.696 119.950 -0.550 0.000 2.613 1026 F HA 0.757 5.284 4.527 -0.000 0.000 0.342 1026 F C -0.650 175.013 175.800 -0.228 0.000 1.066 1026 F CA -1.342 56.362 58.000 -0.493 0.000 1.002 1026 F CB 1.486 40.017 39.000 -0.782 0.000 1.319 1026 F HN 0.403 nan 8.300 nan 0.000 0.495 1027 H N -0.380 118.591 119.070 -0.165 0.000 3.155 1027 H HA 0.265 4.821 4.556 0.000 0.000 0.328 1027 H C -2.374 172.931 175.328 -0.038 0.000 1.059 1027 H CA -1.037 54.924 56.048 -0.145 0.000 1.378 1027 H CB 0.900 30.560 29.762 -0.171 0.000 1.998 1027 H HN 0.786 nan 8.280 nan 0.000 0.480 1028 W N 5.409 126.636 121.300 -0.120 0.000 2.361 1028 W HA 0.525 5.185 4.660 0.000 0.000 0.309 1028 W C -0.271 176.237 176.519 -0.017 0.000 1.122 1028 W CA -0.384 56.961 57.345 -0.000 0.000 1.208 1028 W CB 1.100 30.566 29.460 0.011 0.000 1.246 1028 W HN 0.393 nan 8.180 nan 0.000 0.490 1029 K N 2.061 122.661 120.400 0.334 0.000 2.378 1029 K HA 0.408 4.728 4.320 0.000 0.000 0.244 1029 K C 0.055 176.882 176.600 0.379 0.000 1.039 1029 K CA -1.068 55.394 56.287 0.292 0.000 0.863 1029 K CB 1.260 33.889 32.500 0.215 0.000 1.326 1029 K HN 0.406 nan 8.250 nan 0.000 0.460 1030 N N -0.757 118.117 118.700 0.289 0.000 2.694 1030 N HA 0.034 4.774 4.740 0.000 0.000 0.303 1030 N C 0.726 176.265 175.510 0.049 0.000 1.364 1030 N CA -0.161 52.999 53.050 0.182 0.000 0.862 1030 N CB -0.521 38.043 38.487 0.128 0.000 1.107 1030 N HN 0.485 nan 8.380 nan 0.000 0.512 1031 S N -2.369 113.308 115.700 -0.038 0.000 2.517 1031 S HA 0.171 4.641 4.470 0.000 0.000 0.214 1031 S C 0.404 175.002 174.600 -0.003 0.000 0.991 1031 S CA -0.160 58.022 58.200 -0.031 0.000 0.906 1031 S CB -0.458 62.699 63.200 -0.072 0.000 0.789 1031 S HN 0.435 nan 8.310 nan 0.000 0.513 1032 N N 2.041 120.748 118.700 0.011 0.000 2.313 1032 N HA 0.183 4.923 4.740 0.000 0.000 0.207 1032 N C -0.365 175.167 175.510 0.038 0.000 1.141 1032 N CA 0.102 53.164 53.050 0.021 0.000 0.830 1032 N CB -0.102 38.398 38.487 0.021 0.000 1.008 1032 N HN 0.236 nan 8.380 nan 0.000 0.481 1033 Q N -0.513 119.318 119.800 0.051 0.000 2.453 1033 Q HA -0.208 4.132 4.340 0.000 0.000 0.294 1033 Q C -0.472 175.577 176.000 0.080 0.000 1.295 1033 Q CA 0.794 56.636 55.803 0.066 0.000 0.853 1033 Q CB -2.184 26.579 28.738 0.041 0.000 1.193 1033 Q HN 0.525 nan 8.270 nan 0.000 0.461 1034 I N 1.077 121.705 120.570 0.097 0.000 2.315 1034 I HA 0.116 4.286 4.170 0.000 0.000 0.291 1034 I C 0.805 177.007 176.117 0.142 0.000 1.006 1034 I CA -0.485 60.876 61.300 0.103 0.000 1.265 1034 I CB 0.822 38.876 38.000 0.090 0.000 1.387 1034 I HN -0.147 nan 8.210 nan 0.000 0.475 1035 K N 6.022 126.516 120.400 0.156 0.000 2.466 1035 K HA 0.066 4.387 4.320 0.000 0.000 0.278 1035 K C 0.552 177.229 176.600 0.128 0.000 1.048 1035 K CA 0.428 56.850 56.287 0.226 0.000 1.088 1035 K CB 0.982 33.657 32.500 0.291 0.000 0.884 1035 K HN 0.587 nan 8.250 nan 0.000 0.478 1036 I N 2.321 122.930 120.570 0.064 0.000 3.132 1036 I HA 0.114 4.284 4.170 0.000 0.000 0.255 1036 I C 0.165 176.266 176.117 -0.027 0.000 1.118 1036 I CA 0.110 61.430 61.300 0.034 0.000 1.463 1036 I CB 0.505 38.544 38.000 0.066 0.000 1.356 1036 I HN 0.479 nan 8.210 nan 0.000 0.463 1037 L N 0.065 121.211 121.223 -0.129 0.000 2.666 1037 L HA 0.620 4.960 4.340 0.000 0.000 0.259 1037 L C -1.220 175.498 176.870 -0.253 0.000 0.919 1037 L CA -0.330 54.456 54.840 -0.090 0.000 0.927 1037 L CB 1.796 43.882 42.059 0.045 0.000 1.423 1037 L HN 0.136 nan 8.230 nan 0.000 0.426 1038 G N 2.130 110.763 108.800 -0.279 0.000 2.663 1038 G HA2 0.441 4.401 3.960 0.000 0.000 0.299 1038 G HA3 0.441 4.401 3.960 0.000 0.000 0.299 1038 G C -1.984 172.611 174.900 -0.508 0.000 1.372 1038 G CA -0.441 44.339 45.100 -0.534 0.000 0.781 1038 G HN 0.816 nan 8.290 nan 0.000 0.491 1039 N N -0.759 117.404 118.700 -0.896 0.000 2.402 1039 N HA 0.495 5.235 4.740 0.000 0.000 0.294 1039 N C -1.148 174.176 175.510 -0.310 0.000 1.203 1039 N CA -0.697 52.010 53.050 -0.571 0.000 0.838 1039 N CB 2.243 40.142 38.487 -0.979 0.000 1.306 1039 N HN 0.307 nan 8.380 nan 0.000 0.510 1040 Q N 0.210 119.946 119.800 -0.105 0.000 3.300 1040 Q HA 0.355 4.695 4.340 0.000 0.000 0.271 1040 Q C 0.328 176.313 176.000 -0.026 0.000 0.926 1040 Q CA -0.066 55.711 55.803 -0.044 0.000 0.788 1040 Q CB 0.647 29.417 28.738 0.053 0.000 1.385 1040 Q HN 1.078 nan 8.270 nan 0.000 0.424 1041 G N 1.489 110.234 108.800 -0.092 0.000 2.972 1041 G HA2 -0.331 3.629 3.960 0.000 0.000 0.265 1041 G HA3 -0.331 3.629 3.960 0.000 0.000 0.265 1041 G C 0.443 175.323 174.900 -0.032 0.000 1.506 1041 G CA 0.361 45.406 45.100 -0.091 0.000 1.016 1041 G HN 0.595 nan 8.290 nan 0.000 0.563 1042 S N 0.249 115.865 115.700 -0.140 0.000 2.650 1042 S HA 0.634 5.104 4.470 0.000 0.000 0.240 1042 S C 0.217 174.885 174.600 0.113 0.000 1.007 1042 S CA -0.305 57.915 58.200 0.033 0.000 0.984 1042 S CB 0.058 63.191 63.200 -0.112 0.000 0.910 1042 S HN 0.506 nan 8.310 nan 0.000 0.509 1043 F N 1.461 121.551 119.950 0.233 0.000 2.450 1043 F HA 0.606 5.133 4.527 0.000 0.000 0.332 1043 F C -0.021 175.922 175.800 0.238 0.000 1.093 1043 F CA -1.439 56.680 58.000 0.198 0.000 1.003 1043 F CB 1.081 40.141 39.000 0.101 0.000 1.151 1043 F HN 0.066 nan 8.300 nan 0.000 0.474 1044 L N 2.678 124.191 121.223 0.482 0.000 2.379 1044 L HA 0.623 4.963 4.340 0.000 0.000 0.269 1044 L C -0.012 176.978 176.870 0.201 0.000 1.084 1044 L CA 0.142 55.209 54.840 0.378 0.000 0.802 1044 L CB 1.598 43.904 42.059 0.412 0.000 1.175 1044 L HN 0.716 nan 8.230 nan 0.000 0.448 1045 T N 0.778 115.409 114.554 0.127 0.000 2.933 1045 T HA 0.585 4.935 4.350 0.000 0.000 0.305 1045 T C -0.837 173.904 174.700 0.069 0.000 1.092 1045 T CA -0.983 61.168 62.100 0.086 0.000 1.008 1045 T CB 1.326 70.240 68.868 0.076 0.000 1.102 1045 T HN 0.618 nan 8.240 nan 0.000 0.469 1046 K N 1.504 121.939 120.400 0.060 0.000 2.270 1046 K HA 0.657 4.977 4.320 0.000 0.000 0.255 1046 K C 0.480 177.111 176.600 0.051 0.000 0.936 1046 K CA -1.057 55.257 56.287 0.045 0.000 0.809 1046 K CB 2.277 34.800 32.500 0.038 0.000 1.131 1046 K HN 0.857 nan 8.250 nan 0.000 0.427 1047 G N 1.302 110.133 108.800 0.053 0.000 2.557 1047 G HA2 0.241 4.201 3.960 0.000 0.000 0.292 1047 G HA3 0.241 4.201 3.960 0.000 0.000 0.292 1047 G C -2.040 172.892 174.900 0.053 0.000 1.237 1047 G CA -1.267 43.877 45.100 0.072 0.000 0.978 1047 G HN 0.315 nan 8.290 nan 0.000 0.498 1048 P HA 0.101 nan 4.420 nan 0.000 0.258 1048 P C 0.768 178.094 177.300 0.043 0.000 1.403 1048 P CA -0.205 62.920 63.100 0.042 0.000 0.826 1048 P CB -0.061 31.662 31.700 0.039 0.000 1.414 1049 S N -0.369 115.361 115.700 0.050 0.000 2.626 1049 S HA 0.207 4.677 4.470 0.000 0.000 0.257 1049 S C 1.168 175.792 174.600 0.040 0.000 1.288 1049 S CA -0.245 57.988 58.200 0.054 0.000 0.980 1049 S CB 0.818 64.060 63.200 0.070 0.000 0.975 1049 S HN -0.047 nan 8.310 nan 0.000 0.577 1050 K N -0.566 119.860 120.400 0.044 0.000 2.379 1050 K HA 0.217 4.537 4.320 0.000 0.000 0.194 1050 K C 0.706 177.319 176.600 0.022 0.000 1.031 1050 K CA 0.155 56.461 56.287 0.032 0.000 1.037 1050 K CB -0.316 32.205 32.500 0.034 0.000 0.824 1050 K HN 0.351 nan 8.250 nan 0.000 0.516 1051 L N 1.377 122.611 121.223 0.019 0.000 2.612 1051 L HA 0.008 4.348 4.340 0.000 0.000 0.230 1051 L C 1.595 178.454 176.870 -0.017 0.000 1.140 1051 L CA 0.460 55.293 54.840 -0.011 0.000 0.896 1051 L CB -0.815 41.216 42.059 -0.047 0.000 1.065 1051 L HN 0.151 nan 8.230 nan 0.000 0.447 1052 N N 1.638 120.338 118.700 -0.000 0.000 2.011 1052 N HA -0.266 4.474 4.740 0.000 0.000 0.199 1052 N C 1.336 176.844 175.510 -0.002 0.000 1.047 1052 N CA 2.273 55.325 53.050 0.003 0.000 0.863 1052 N CB 0.001 38.495 38.487 0.012 0.000 1.056 1052 N HN 0.529 nan 8.380 nan 0.000 0.427 1053 D N -0.741 119.658 120.400 -0.002 0.000 2.310 1053 D HA -0.087 4.553 4.640 0.000 0.000 0.212 1053 D C 1.462 177.755 176.300 -0.011 0.000 0.965 1053 D CA 0.957 54.955 54.000 -0.003 0.000 0.879 1053 D CB -0.338 40.461 40.800 -0.001 0.000 0.921 1053 D HN 0.370 nan 8.370 nan 0.000 0.510 1054 R N -0.386 120.102 120.500 -0.020 0.000 2.335 1054 R HA 0.455 4.795 4.340 0.000 0.000 0.210 1054 R C 0.277 176.545 176.300 -0.053 0.000 0.892 1054 R CA 0.191 56.272 56.100 -0.031 0.000 1.048 1054 R CB 0.807 31.089 30.300 -0.030 0.000 1.067 1054 R HN 0.109 nan 8.270 nan 0.000 0.524 1055 A N 1.755 124.539 122.820 -0.059 0.000 2.301 1055 A HA 0.443 4.763 4.320 0.000 0.000 0.312 1055 A C -1.056 176.502 177.584 -0.044 0.000 1.182 1055 A CA -0.220 51.763 52.037 -0.089 0.000 0.826 1055 A CB 0.878 19.803 19.000 -0.126 0.000 1.134 1055 A HN 0.123 nan 8.150 nan 0.000 0.501 1056 D N 0.794 121.170 120.400 -0.040 0.000 2.227 1056 D HA 0.169 4.809 4.640 0.000 0.000 0.176 1056 D C -0.410 175.915 176.300 0.041 0.000 1.228 1056 D CA 0.091 54.105 54.000 0.023 0.000 1.043 1056 D CB 0.633 41.443 40.800 0.017 0.000 1.758 1056 D HN 0.532 nan 8.370 nan 0.000 0.544 1057 S N 2.481 118.260 115.700 0.133 0.000 2.596 1057 S HA 0.534 5.004 4.470 0.000 0.000 0.260 1057 S C -0.036 174.644 174.600 0.134 0.000 1.336 1057 S CA -0.239 58.077 58.200 0.195 0.000 0.993 1057 S CB 0.534 64.022 63.200 0.480 0.000 0.923 1057 S HN 0.377 nan 8.310 nan 0.000 0.567 1058 R N 1.221 121.742 120.500 0.036 0.000 2.599 1058 R HA 0.333 4.673 4.340 0.000 0.000 0.295 1058 R C 1.144 177.141 176.300 -0.505 0.000 0.963 1058 R CA -0.814 55.186 56.100 -0.166 0.000 0.883 1058 R CB 1.396 31.621 30.300 -0.125 0.000 1.171 1058 R HN 0.828 nan 8.270 nan 0.000 0.450 1059 R N 0.756 120.747 120.500 -0.848 0.000 2.148 1059 R HA -0.066 4.274 4.340 0.000 0.000 0.223 1059 R C 1.038 176.864 176.300 -0.789 0.000 1.088 1059 R CA 1.472 56.614 56.100 -1.597 0.000 0.985 1059 R CB -0.394 29.163 30.300 -1.238 0.000 0.880 1059 R HN 0.577 nan 8.270 nan 0.000 0.451 1060 S N 1.306 116.759 115.700 -0.411 0.000 2.420 1060 S HA -0.122 4.348 4.470 0.000 0.000 0.237 1060 S C 1.726 176.243 174.600 -0.138 0.000 1.023 1060 S CA 1.062 59.139 58.200 -0.206 0.000 0.991 1060 S CB -0.221 62.894 63.200 -0.142 0.000 0.792 1060 S HN 0.200 nan 8.310 nan 0.000 0.488 1061 L N -0.560 120.565 121.223 -0.163 0.000 2.585 1061 L HA 0.356 4.696 4.340 0.000 0.000 0.226 1061 L C 1.696 178.587 176.870 0.035 0.000 1.113 1061 L CA 0.036 54.837 54.840 -0.065 0.000 0.876 1061 L CB -0.761 41.256 42.059 -0.070 0.000 1.072 1061 L HN 0.301 nan 8.230 nan 0.000 0.468 1062 W N 0.348 121.642 121.300 -0.011 0.000 2.392 1062 W HA -0.137 4.523 4.660 0.000 0.000 0.279 1062 W C 1.663 178.220 176.519 0.064 0.000 1.225 1062 W CA 0.592 57.988 57.345 0.086 0.000 1.233 1062 W CB -0.797 28.909 29.460 0.409 0.000 1.122 1062 W HN 0.240 nan 8.180 nan 0.000 0.561 1063 D N -0.490 120.058 120.400 0.247 0.000 2.371 1063 D HA -0.097 4.543 4.640 0.000 0.000 0.221 1063 D C 1.320 177.661 176.300 0.070 0.000 0.986 1063 D CA 1.013 55.108 54.000 0.157 0.000 0.899 1063 D CB -0.198 40.664 40.800 0.104 0.000 0.902 1063 D HN 0.248 nan 8.370 nan 0.000 0.530 1064 Q N -0.938 118.862 119.800 0.000 0.000 2.219 1064 Q HA 0.357 4.697 4.340 0.000 0.000 0.209 1064 Q C 1.113 177.033 176.000 -0.133 0.000 0.854 1064 Q CA 0.248 56.021 55.803 -0.050 0.000 0.960 1064 Q CB 0.974 29.677 28.738 -0.060 0.000 1.116 1064 Q HN 0.183 nan 8.270 nan 0.000 0.500 1065 G N 0.632 109.292 108.800 -0.233 0.000 2.143 1065 G HA2 -0.245 3.715 3.960 0.000 0.000 0.249 1065 G HA3 -0.245 3.715 3.960 0.000 0.000 0.249 1065 G C -0.243 174.037 174.900 -1.035 0.000 0.981 1065 G CA -0.204 44.615 45.100 -0.469 0.000 0.665 1065 G HN 0.251 nan 8.290 nan 0.000 0.528 1066 N N 0.059 118.212 118.700 -0.912 0.000 2.426 1066 N HA 0.587 5.327 4.740 0.000 0.000 0.257 1066 N C -0.593 174.460 175.510 -0.762 0.000 1.002 1066 N CA -0.027 52.621 53.050 -0.670 0.000 0.942 1066 N CB 0.450 38.784 38.487 -0.256 0.000 1.112 1066 N HN 0.175 nan 8.380 nan 0.000 0.499 1067 F N 2.502 122.398 119.950 -0.091 0.000 2.622 1067 F HA 0.355 4.882 4.527 0.000 0.000 0.338 1067 F C -2.125 173.655 175.800 -0.033 0.000 1.334 1067 F CA -1.835 55.934 58.000 -0.385 0.000 1.179 1067 F CB 1.321 39.469 39.000 -1.420 0.000 1.471 1067 F HN 0.180 nan 8.300 nan 0.000 0.576 1068 P HA 0.144 nan 4.420 nan 0.000 0.274 1068 P C -0.797 176.490 177.300 -0.022 0.000 1.237 1068 P CA -0.370 62.811 63.100 0.135 0.000 0.793 1068 P CB 1.385 33.108 31.700 0.038 0.000 0.977 1069 L N 2.927 123.847 121.223 -0.506 0.000 2.318 1069 L HA 0.457 4.797 4.340 0.000 0.000 0.277 1069 L C -1.060 175.516 176.870 -0.490 0.000 1.008 1069 L CA -0.227 54.141 54.840 -0.787 0.000 0.846 1069 L CB -0.123 40.832 42.059 -1.839 0.000 1.220 1069 L HN 0.198 nan 8.230 nan 0.000 0.423 1070 I N 6.154 126.563 120.570 -0.269 0.000 2.315 1070 I HA 0.369 4.539 4.170 0.000 0.000 0.291 1070 I C -0.426 175.580 176.117 -0.184 0.000 1.006 1070 I CA -0.404 60.781 61.300 -0.192 0.000 1.265 1070 I CB 1.200 39.136 38.000 -0.107 0.000 1.387 1070 I HN 0.499 nan 8.210 nan 0.000 0.475 1071 I N 7.170 127.630 120.570 -0.182 0.000 2.362 1071 I HA 0.299 4.469 4.170 0.000 0.000 0.289 1071 I C 0.030 176.092 176.117 -0.092 0.000 0.994 1071 I CA -0.639 60.572 61.300 -0.150 0.000 1.158 1071 I CB 1.327 39.216 38.000 -0.185 0.000 1.315 1071 I HN 0.610 nan 8.210 nan 0.000 0.451 1072 K N 4.245 124.605 120.400 -0.067 0.000 2.139 1072 K HA 0.447 4.767 4.320 0.000 0.000 0.243 1072 K C 0.316 176.898 176.600 -0.030 0.000 0.983 1072 K CA -0.787 55.474 56.287 -0.043 0.000 0.890 1072 K CB 0.822 33.301 32.500 -0.035 0.000 1.090 1072 K HN 0.456 nan 8.250 nan 0.000 0.445 1073 N N 0.644 119.333 118.700 -0.017 0.000 2.705 1073 N HA -0.190 4.550 4.740 0.000 0.000 0.255 1073 N C -1.026 174.482 175.510 -0.003 0.000 1.008 1073 N CA 0.389 53.436 53.050 -0.005 0.000 0.742 1073 N CB -1.154 37.331 38.487 -0.004 0.000 0.906 1073 N HN 0.695 nan 8.380 nan 0.000 0.541 1074 L N -0.323 120.898 121.223 -0.003 0.000 2.554 1074 L HA -0.088 4.252 4.340 0.000 0.000 0.293 1074 L C 1.292 178.171 176.870 0.015 0.000 1.252 1074 L CA 0.947 55.788 54.840 0.002 0.000 0.862 1074 L CB 0.205 42.267 42.059 0.005 0.000 1.113 1074 L HN 0.314 nan 8.230 nan 0.000 0.510 1075 K N 2.264 122.674 120.400 0.015 0.000 2.331 1075 K HA 0.405 4.725 4.320 0.000 0.000 0.238 1075 K C 0.632 177.241 176.600 0.015 0.000 1.058 1075 K CA -1.107 55.191 56.287 0.019 0.000 0.871 1075 K CB 1.615 34.125 32.500 0.016 0.000 1.292 1075 K HN 0.326 nan 8.250 nan 0.000 0.470 1076 I N 1.138 121.714 120.570 0.011 0.000 2.617 1076 I HA -0.099 4.071 4.170 0.000 0.000 0.256 1076 I C 1.141 177.251 176.117 -0.011 0.000 1.167 1076 I CA 1.345 62.640 61.300 -0.009 0.000 1.469 1076 I CB -0.788 37.210 38.000 -0.005 0.000 1.098 1076 I HN 0.615 nan 8.210 nan 0.000 0.436 1077 E N 0.953 121.157 120.200 0.005 0.000 2.418 1077 E HA -0.138 4.212 4.350 0.000 0.000 0.197 1077 E C 0.996 177.616 176.600 0.032 0.000 1.026 1077 E CA 0.503 56.910 56.400 0.012 0.000 0.862 1077 E CB -0.222 29.488 29.700 0.017 0.000 0.799 1077 E HN 0.342 nan 8.360 nan 0.000 0.518 1078 D N 0.004 120.430 120.400 0.043 0.000 2.336 1078 D HA 0.027 4.667 4.640 0.000 0.000 0.229 1078 D C -0.345 176.029 176.300 0.123 0.000 1.061 1078 D CA 0.271 54.332 54.000 0.102 0.000 0.875 1078 D CB 0.070 40.912 40.800 0.070 0.000 0.904 1078 D HN -0.083 nan 8.370 nan 0.000 0.525 1079 S N 1.330 117.046 115.700 0.027 0.000 2.455 1079 S HA 0.312 4.782 4.470 0.000 0.000 0.278 1079 S C -0.194 174.357 174.600 -0.082 0.000 1.216 1079 S CA -0.271 57.912 58.200 -0.027 0.000 1.055 1079 S CB 1.018 64.168 63.200 -0.084 0.000 0.939 1079 S HN 0.125 nan 8.310 nan 0.000 0.494 1080 D N 0.742 121.036 120.400 -0.177 0.000 2.798 1080 D HA 0.165 4.805 4.640 0.000 0.000 0.265 1080 D C -1.196 174.765 176.300 -0.566 0.000 1.223 1080 D CA -0.383 53.382 54.000 -0.391 0.000 0.743 1080 D CB 1.217 41.697 40.800 -0.533 0.000 1.276 1080 D HN 0.293 nan 8.370 nan 0.000 0.421 1081 T N 2.194 116.489 114.554 -0.431 0.000 2.761 1081 T HA 0.378 4.728 4.350 0.000 0.000 0.296 1081 T C -0.508 173.974 174.700 -0.363 0.000 0.934 1081 T CA 0.090 62.022 62.100 -0.280 0.000 1.091 1081 T CB -0.158 68.641 68.868 -0.114 0.000 0.896 1081 T HN 0.109 nan 8.240 nan 0.000 0.515 1082 Y N 2.807 123.190 120.300 0.138 0.000 2.331 1082 Y HA 0.517 5.067 4.550 0.000 0.000 0.338 1082 Y C 0.435 176.510 175.900 0.292 0.000 0.976 1082 Y CA -1.199 57.043 58.100 0.236 0.000 1.137 1082 Y CB 0.839 39.461 38.460 0.270 0.000 1.172 1082 Y HN 0.488 nan 8.280 nan 0.000 0.478 1083 I N 3.419 124.200 120.570 0.352 0.000 2.339 1083 I HA 0.265 4.435 4.170 0.000 0.000 0.290 1083 I C -0.489 175.598 176.117 -0.050 0.000 0.994 1083 I CA -0.656 60.727 61.300 0.138 0.000 1.191 1083 I CB 1.152 39.195 38.000 0.072 0.000 1.343 1083 I HN 0.578 nan 8.210 nan 0.000 0.458 1084 c N 6.797 125.151 118.600 -0.409 0.000 2.246 1084 c HA 0.328 4.898 4.570 0.000 0.000 0.329 1084 c C 0.306 174.150 174.090 -0.410 0.000 1.221 1084 c CA -0.356 55.439 56.329 -0.890 0.000 1.697 1084 c CB -0.660 40.912 42.510 -1.563 0.000 2.312 1084 c HN 0.766 nan 8.230 nan 0.000 0.509 1085 E N 3.972 124.013 120.200 -0.265 0.000 2.081 1085 E HA 0.479 4.829 4.350 0.000 0.000 0.281 1085 E C -0.770 175.752 176.600 -0.131 0.000 0.986 1085 E CA -0.173 56.144 56.400 -0.140 0.000 0.796 1085 E CB 1.681 31.340 29.700 -0.069 0.000 1.085 1085 E HN 0.551 nan 8.360 nan 0.000 0.398 1086 V N 3.971 123.817 119.914 -0.113 0.000 2.668 1086 V HA 0.121 4.241 4.120 0.000 0.000 0.304 1086 V C -1.084 174.974 176.094 -0.059 0.000 1.071 1086 V CA -0.595 61.649 62.300 -0.094 0.000 0.894 1086 V CB 1.353 33.128 31.823 -0.081 0.000 1.008 1086 V HN 0.917 nan 8.190 nan 0.000 0.425 1087 E N 4.405 124.569 120.200 -0.060 0.000 2.332 1087 E HA -0.254 4.096 4.350 0.000 0.000 0.162 1087 E C -0.030 176.550 176.600 -0.033 0.000 1.637 1087 E CA 0.910 57.287 56.400 -0.039 0.000 0.654 1087 E CB -1.727 27.964 29.700 -0.015 0.000 1.072 1087 E HN 0.869 nan 8.360 nan 0.000 0.336 1088 D N -0.626 119.750 120.400 -0.040 0.000 2.983 1088 D HA -0.243 4.397 4.640 0.000 0.000 0.225 1088 D C -0.002 176.281 176.300 -0.029 0.000 1.174 1088 D CA 2.087 56.067 54.000 -0.033 0.000 0.831 1088 D CB -0.921 39.864 40.800 -0.025 0.000 1.104 1088 D HN 0.923 nan 8.370 nan 0.000 0.421 1089 Q N -1.024 118.754 119.800 -0.036 0.000 2.372 1089 Q HA 0.630 4.970 4.340 0.000 0.000 0.273 1089 Q C -0.982 174.988 176.000 -0.050 0.000 1.078 1089 Q CA -1.024 54.759 55.803 -0.034 0.000 0.806 1089 Q CB 1.920 30.642 28.738 -0.026 0.000 1.332 1089 Q HN -0.202 nan 8.270 nan 0.000 0.435 1090 K N 2.174 122.549 120.400 -0.042 0.000 2.679 1090 K HA 0.279 4.599 4.320 0.000 0.000 0.188 1090 K C -1.265 175.311 176.600 -0.039 0.000 1.055 1090 K CA -0.171 56.086 56.287 -0.049 0.000 1.006 1090 K CB 1.320 33.802 32.500 -0.030 0.000 1.317 1090 K HN 0.557 nan 8.250 nan 0.000 0.584 1091 E N 1.259 121.425 120.200 -0.058 0.000 2.376 1091 E HA 0.030 4.380 4.350 0.000 0.000 0.266 1091 E C -0.479 176.122 176.600 0.002 0.000 1.009 1091 E CA 0.212 56.596 56.400 -0.026 0.000 0.902 1091 E CB 0.875 30.558 29.700 -0.028 0.000 0.972 1091 E HN 0.313 nan 8.360 nan 0.000 0.439 1092 E N 1.601 121.826 120.200 0.042 0.000 2.212 1092 E HA 0.521 4.871 4.350 0.000 0.000 0.270 1092 E C -1.605 175.065 176.600 0.116 0.000 0.956 1092 E CA -0.785 55.661 56.400 0.077 0.000 0.825 1092 E CB 2.089 31.817 29.700 0.047 0.000 1.167 1092 E HN 0.161 nan 8.360 nan 0.000 0.400 1093 V N 2.701 122.710 119.914 0.159 0.000 2.851 1093 V HA 0.256 4.376 4.120 0.000 0.000 0.307 1093 V C -1.726 174.442 176.094 0.122 0.000 1.129 1093 V CA -0.607 61.790 62.300 0.162 0.000 0.932 1093 V CB 2.095 34.062 31.823 0.238 0.000 1.024 1093 V HN 0.688 nan 8.190 nan 0.000 0.426 1094 Q N 4.610 124.457 119.800 0.079 0.000 2.331 1094 Q HA 0.589 4.929 4.340 0.000 0.000 0.257 1094 Q C -1.355 174.677 176.000 0.054 0.000 0.957 1094 Q CA -0.105 55.718 55.803 0.035 0.000 0.923 1094 Q CB 1.540 30.291 28.738 0.020 0.000 1.212 1094 Q HN 0.774 nan 8.270 nan 0.000 0.443 1095 L N 5.559 126.812 121.223 0.051 0.000 2.282 1095 L HA 0.563 4.903 4.340 0.000 0.000 0.288 1095 L C -1.704 175.163 176.870 -0.006 0.000 1.033 1095 L CA -0.260 54.625 54.840 0.076 0.000 0.807 1095 L CB 0.971 43.160 42.059 0.217 0.000 1.209 1095 L HN 0.772 nan 8.230 nan 0.000 0.423 1096 L N 6.229 127.425 121.223 -0.044 0.000 2.372 1096 L HA 0.534 4.874 4.340 0.000 0.000 0.274 1096 L C -1.004 175.723 176.870 -0.238 0.000 0.988 1096 L CA -0.849 53.882 54.840 -0.181 0.000 0.833 1096 L CB 1.999 43.928 42.059 -0.217 0.000 1.236 1096 L HN 0.277 nan 8.230 nan 0.000 0.410 1097 V N 3.821 123.576 119.914 -0.266 0.000 2.328 1097 V HA 0.388 4.508 4.120 0.000 0.000 0.278 1097 V C -0.163 175.781 176.094 -0.250 0.000 1.021 1097 V CA -0.316 61.886 62.300 -0.164 0.000 0.838 1097 V CB 0.996 32.789 31.823 -0.050 0.000 0.999 1097 V HN 0.378 nan 8.190 nan 0.000 0.447 1098 F N 2.478 122.509 119.950 0.136 0.000 2.377 1098 F HA 0.785 5.312 4.527 -0.000 0.000 0.328 1098 F C 0.999 176.941 175.800 0.237 0.000 1.094 1098 F CA -0.170 57.936 58.000 0.176 0.000 1.093 1098 F CB 1.655 40.800 39.000 0.242 0.000 1.214 1098 F HN 0.550 nan 8.300 nan 0.000 0.518 1099 G N 1.232 110.218 108.800 0.310 0.000 2.574 1099 G HA2 0.694 4.654 3.960 0.000 0.000 0.299 1099 G HA3 0.694 4.654 3.960 0.000 0.000 0.299 1099 G C -2.310 172.525 174.900 -0.109 0.000 1.298 1099 G CA -0.796 44.396 45.100 0.153 0.000 0.952 1099 G HN 0.721 nan 8.290 nan 0.000 0.477 1100 L N 1.082 122.153 121.223 -0.252 0.000 2.562 1100 L HA 0.684 5.024 4.340 0.000 0.000 0.266 1100 L C -0.069 176.673 176.870 -0.212 0.000 0.949 1100 L CA -0.484 54.123 54.840 -0.389 0.000 0.879 1100 L CB 2.169 43.679 42.059 -0.916 0.000 1.278 1100 L HN 0.833 nan 8.230 nan 0.000 0.404 1101 T N 1.810 116.278 114.554 -0.144 0.000 2.945 1101 T HA 0.914 5.264 4.350 0.000 0.000 0.286 1101 T C -0.299 174.339 174.700 -0.104 0.000 1.025 1101 T CA -0.283 61.761 62.100 -0.093 0.000 1.039 1101 T CB 1.960 70.791 68.868 -0.061 0.000 1.068 1101 T HN 0.909 nan 8.240 nan 0.000 0.497 1102 A N 2.480 125.247 122.820 -0.088 0.000 2.375 1102 A HA 0.688 5.008 4.320 0.000 0.000 0.291 1102 A C -0.807 176.724 177.584 -0.088 0.000 1.160 1102 A CA -0.966 51.008 52.037 -0.105 0.000 0.747 1102 A CB 0.595 19.522 19.000 -0.122 0.000 1.170 1102 A HN 0.744 nan 8.150 nan 0.000 0.458 1103 N N 0.997 119.645 118.700 -0.087 0.000 2.400 1103 N HA 0.588 5.328 4.740 0.000 0.000 0.288 1103 N C -0.973 174.485 175.510 -0.086 0.000 1.024 1103 N CA -0.218 52.789 53.050 -0.072 0.000 0.894 1103 N CB 1.870 40.326 38.487 -0.052 0.000 1.173 1103 N HN 0.428 nan 8.380 nan 0.000 0.487 1104 S N 1.162 116.812 115.700 -0.084 0.000 2.774 1104 S HA 0.310 4.780 4.470 0.000 0.000 0.297 1104 S C -1.713 172.828 174.600 -0.098 0.000 1.143 1104 S CA -0.743 57.401 58.200 -0.093 0.000 1.090 1104 S CB 0.208 63.346 63.200 -0.103 0.000 1.019 1104 S HN 0.271 nan 8.310 nan 0.000 0.482 1105 D N 2.783 123.118 120.400 -0.108 0.000 2.349 1105 D HA 0.333 4.973 4.640 0.000 0.000 0.232 1105 D C -0.268 175.846 176.300 -0.310 0.000 1.071 1105 D CA 0.135 54.013 54.000 -0.204 0.000 0.832 1105 D CB 1.831 42.542 40.800 -0.147 0.000 1.086 1105 D HN 0.453 nan 8.370 nan 0.000 0.504 1106 T N 2.638 116.983 114.554 -0.349 0.000 2.767 1106 T HA 0.337 4.687 4.350 0.000 0.000 0.284 1106 T C -0.655 173.797 174.700 -0.414 0.000 0.973 1106 T CA -0.532 61.400 62.100 -0.280 0.000 0.996 1106 T CB 0.428 69.220 68.868 -0.126 0.000 0.927 1106 T HN 0.257 nan 8.240 nan 0.000 0.456 1107 H N 3.758 122.822 119.070 -0.010 0.000 2.622 1107 H HA 0.421 4.978 4.556 0.000 0.000 0.363 1107 H C -0.002 175.317 175.328 -0.015 0.000 1.151 1107 H CA -0.714 55.326 56.048 -0.012 0.000 1.184 1107 H CB 1.580 31.336 29.762 -0.010 0.000 1.643 1107 H HN 0.547 nan 8.280 nan 0.000 0.531 1108 L N 2.635 123.924 121.223 0.109 0.000 2.426 1108 L HA -0.064 4.276 4.340 0.000 0.000 0.271 1108 L C 0.559 177.456 176.870 0.044 0.000 1.169 1108 L CA -0.363 54.505 54.840 0.047 0.000 0.836 1108 L CB 0.252 42.326 42.059 0.026 0.000 1.112 1108 L HN 0.609 nan 8.230 nan 0.000 0.465 1109 L N 1.699 122.933 121.223 0.018 0.000 4.291 1109 L HA -0.271 4.069 4.340 0.000 0.000 0.413 1109 L C 0.894 177.777 176.870 0.022 0.000 1.162 1109 L CA 0.940 55.787 54.840 0.011 0.000 0.961 1109 L CB -1.526 40.536 42.059 0.005 0.000 2.095 1109 L HN 0.805 nan 8.230 nan 0.000 0.838 1110 Q N -1.596 118.228 119.800 0.041 0.000 2.170 1110 Q HA 0.658 4.998 4.340 0.000 0.000 0.165 1110 Q C 1.037 177.069 176.000 0.054 0.000 0.599 1110 Q CA 0.984 56.820 55.803 0.055 0.000 0.844 1110 Q CB 0.994 29.791 28.738 0.099 0.000 1.139 1110 Q HN 0.465 nan 8.270 nan 0.000 0.388 1111 G N 1.147 109.981 108.800 0.057 0.000 2.331 1111 G HA2 -0.118 3.842 3.960 0.000 0.000 0.479 1111 G HA3 -0.118 3.842 3.960 0.000 0.000 0.479 1111 G C -1.540 173.382 174.900 0.036 0.000 1.262 1111 G CA -0.628 44.497 45.100 0.042 0.000 1.029 1111 G HN 0.092 nan 8.290 nan 0.000 0.487 1112 Q N 0.213 120.033 119.800 0.034 0.000 2.290 1112 Q HA 0.594 4.934 4.340 0.000 0.000 0.259 1112 Q C 0.396 176.401 176.000 0.008 0.000 0.941 1112 Q CA -0.101 55.704 55.803 0.003 0.000 0.912 1112 Q CB 1.189 29.933 28.738 0.011 0.000 1.244 1112 Q HN 1.041 nan 8.270 nan 0.000 0.441 1113 S N 3.257 118.951 115.700 -0.011 0.000 2.651 1113 S HA 0.753 5.223 4.470 0.000 0.000 0.291 1113 S C -0.891 173.675 174.600 -0.056 0.000 1.141 1113 S CA -0.844 57.349 58.200 -0.011 0.000 1.027 1113 S CB 1.602 64.815 63.200 0.021 0.000 1.043 1113 S HN 0.528 nan 8.310 nan 0.000 0.530 1114 L N 1.142 122.319 121.223 -0.077 0.000 2.436 1114 L HA 0.706 5.046 4.340 0.000 0.000 0.268 1114 L C -1.131 175.667 176.870 -0.119 0.000 0.974 1114 L CA 0.087 54.845 54.840 -0.137 0.000 0.826 1114 L CB 2.231 44.145 42.059 -0.242 0.000 1.291 1114 L HN 0.902 nan 8.230 nan 0.000 0.406 1115 T N 6.165 120.651 114.554 -0.114 0.000 2.906 1115 T HA 0.523 4.873 4.350 0.000 0.000 0.302 1115 T C -0.636 174.000 174.700 -0.107 0.000 1.002 1115 T CA -0.273 61.772 62.100 -0.092 0.000 0.988 1115 T CB 0.651 69.485 68.868 -0.057 0.000 0.972 1115 T HN 0.438 nan 8.240 nan 0.000 0.447 1116 L N 3.442 124.596 121.223 -0.115 0.000 2.265 1116 L HA 0.519 4.859 4.340 0.000 0.000 0.288 1116 L C 0.343 177.153 176.870 -0.100 0.000 1.058 1116 L CA -0.561 54.206 54.840 -0.123 0.000 0.809 1116 L CB 0.982 42.960 42.059 -0.136 0.000 1.179 1116 L HN 0.523 nan 8.230 nan 0.000 0.429 1117 T N 4.075 118.567 114.554 -0.103 0.000 2.807 1117 T HA 0.447 4.797 4.350 0.000 0.000 0.279 1117 T C -0.519 174.118 174.700 -0.104 0.000 0.993 1117 T CA -0.433 61.618 62.100 -0.082 0.000 0.970 1117 T CB 1.923 70.757 68.868 -0.057 0.000 0.950 1117 T HN 0.205 nan 8.240 nan 0.000 0.441 1118 L N 3.249 124.423 121.223 -0.082 0.000 2.264 1118 L HA 0.420 4.760 4.340 0.000 0.000 0.289 1118 L C 0.261 177.134 176.870 0.005 0.000 1.044 1118 L CA -0.289 54.507 54.840 -0.074 0.000 0.807 1118 L CB 0.893 42.912 42.059 -0.067 0.000 1.192 1118 L HN 0.645 nan 8.230 nan 0.000 0.425 1119 E N 3.421 123.637 120.200 0.027 0.000 2.001 1119 E HA 0.309 4.659 4.350 0.000 0.000 0.279 1119 E C -0.866 175.820 176.600 0.142 0.000 1.045 1119 E CA -0.328 56.109 56.400 0.061 0.000 0.833 1119 E CB 0.494 30.215 29.700 0.036 0.000 1.077 1119 E HN 0.721 nan 8.360 nan 0.000 0.397 1120 S N 4.160 119.956 115.700 0.161 0.000 2.608 1120 S HA 0.592 5.062 4.470 0.000 0.000 0.291 1120 S C -2.286 172.334 174.600 0.032 0.000 1.146 1120 S CA -1.572 56.760 58.200 0.220 0.000 1.043 1120 S CB 1.419 64.839 63.200 0.367 0.000 1.037 1120 S HN 0.356 nan 8.310 nan 0.000 0.520 1121 P HA 0.281 nan 4.420 nan 0.000 0.269 1121 P C -2.774 174.502 177.300 -0.041 0.000 1.209 1121 P CA -1.291 61.741 63.100 -0.114 0.000 0.776 1121 P CB -1.019 30.543 31.700 -0.230 0.000 0.876 1122 P HA 0.085 nan 4.420 nan 0.000 0.260 1122 P C 0.585 177.881 177.300 -0.006 0.000 1.185 1122 P CA 1.318 64.412 63.100 -0.010 0.000 0.763 1122 P CB -0.316 31.375 31.700 -0.014 0.000 0.776 1123 G N 2.223 111.029 108.800 0.011 0.000 2.587 1123 G HA2 0.101 4.061 3.960 0.000 0.000 0.274 1123 G HA3 0.101 4.061 3.960 0.000 0.000 0.274 1123 G C -0.242 174.676 174.900 0.030 0.000 1.046 1123 G CA -0.035 45.076 45.100 0.017 0.000 1.308 1123 G HN 0.873 nan 8.290 nan 0.000 0.529 1124 S N -1.413 114.322 115.700 0.058 0.000 2.558 1124 S HA 0.752 5.222 4.470 0.000 0.000 0.277 1124 S C -0.567 174.102 174.600 0.116 0.000 1.143 1124 S CA 0.095 58.355 58.200 0.100 0.000 0.865 1124 S CB 1.905 65.189 63.200 0.141 0.000 1.102 1124 S HN 1.711 nan 8.310 nan 0.000 0.454 1125 S N 2.435 118.204 115.700 0.114 0.000 2.328 1125 S HA 0.635 5.105 4.470 0.000 0.000 0.204 1125 S C -2.735 171.911 174.600 0.077 0.000 1.475 1125 S CA -1.138 57.112 58.200 0.083 0.000 1.148 1125 S CB -0.322 62.910 63.200 0.055 0.000 1.077 1125 S HN 0.593 nan 8.310 nan 0.000 0.479 1126 P HA 0.403 nan 4.420 nan 0.000 0.284 1126 P C -1.134 176.138 177.300 -0.048 0.000 1.258 1126 P CA -0.595 62.484 63.100 -0.036 0.000 0.824 1126 P CB 1.372 33.010 31.700 -0.103 0.000 1.038 1127 S N 1.346 117.000 115.700 -0.078 0.000 2.733 1127 S HA 0.431 4.901 4.470 0.000 0.000 0.307 1127 S C -0.723 173.841 174.600 -0.059 0.000 1.127 1127 S CA -0.623 57.549 58.200 -0.048 0.000 1.097 1127 S CB -0.026 63.159 63.200 -0.025 0.000 1.003 1127 S HN 0.129 nan 8.310 nan 0.000 0.477 1128 V N 4.806 124.691 119.914 -0.049 0.000 2.546 1128 V HA 0.551 4.671 4.120 0.000 0.000 0.284 1128 V C 0.061 176.152 176.094 -0.004 0.000 1.050 1128 V CA -0.550 61.728 62.300 -0.037 0.000 0.981 1128 V CB 1.283 33.077 31.823 -0.047 0.000 0.990 1128 V HN 0.845 nan 8.190 nan 0.000 0.474 1129 Q N 3.531 123.340 119.800 0.015 0.000 2.533 1129 Q HA 0.408 4.748 4.340 0.000 0.000 0.251 1129 Q C -1.186 174.852 176.000 0.063 0.000 0.966 1129 Q CA -0.113 55.709 55.803 0.032 0.000 0.714 1129 Q CB 1.122 29.872 28.738 0.020 0.000 1.284 1129 Q HN 0.842 nan 8.270 nan 0.000 0.478 1130 c N 3.130 121.786 118.600 0.093 0.000 2.452 1130 c HA 0.594 5.164 4.570 0.000 0.000 0.379 1130 c C 0.011 174.193 174.090 0.154 0.000 1.275 1130 c CA -0.525 55.905 56.329 0.168 0.000 2.056 1130 c CB 0.325 42.977 42.510 0.237 0.000 2.506 1130 c HN 0.796 nan 8.230 nan 0.000 0.560 1131 R N 2.529 123.104 120.500 0.124 0.000 2.288 1131 R HA 0.356 4.696 4.340 0.000 0.000 0.326 1131 R C 0.077 176.184 176.300 -0.320 0.000 0.959 1131 R CA 0.091 56.162 56.100 -0.048 0.000 0.834 1131 R CB 1.032 31.303 30.300 -0.049 0.000 1.157 1131 R HN 0.833 nan 8.270 nan 0.000 0.470 1132 S N 4.739 120.074 115.700 -0.608 0.000 2.563 1132 S HA 0.084 4.554 4.470 0.000 0.000 0.284 1132 S C -1.509 172.597 174.600 -0.823 0.000 1.331 1132 S CA -1.098 56.328 58.200 -1.290 0.000 1.047 1132 S CB 0.908 63.611 63.200 -0.827 0.000 0.859 1132 S HN 0.557 nan 8.310 nan 0.000 0.514 1133 P HA -0.159 nan 4.420 nan 0.000 0.217 1133 P C 0.956 178.085 177.300 -0.284 0.000 1.151 1133 P CA 1.438 64.271 63.100 -0.446 0.000 0.849 1133 P CB -0.054 31.444 31.700 -0.338 0.000 0.787 1134 R N -1.822 118.508 120.500 -0.283 0.000 2.310 1134 R HA 0.322 4.662 4.340 0.000 0.000 0.202 1134 R C 1.079 177.284 176.300 -0.159 0.000 0.933 1134 R CA 0.868 56.860 56.100 -0.180 0.000 1.054 1134 R CB -0.662 29.549 30.300 -0.148 0.000 0.985 1134 R HN 0.141 nan 8.270 nan 0.000 0.489 1135 G N 1.652 110.334 108.800 -0.197 0.000 2.154 1135 G HA2 -0.283 3.677 3.960 0.000 0.000 0.186 1135 G HA3 -0.283 3.677 3.960 0.000 0.000 0.186 1135 G C -0.169 174.651 174.900 -0.133 0.000 1.000 1135 G CA -0.075 44.938 45.100 -0.144 0.000 0.664 1135 G HN 0.332 nan 8.290 nan 0.000 0.513 1136 K N 1.343 121.638 120.400 -0.176 0.000 2.150 1136 K HA 0.292 4.612 4.320 0.000 0.000 0.261 1136 K C 0.133 176.674 176.600 -0.099 0.000 1.127 1136 K CA -0.620 55.594 56.287 -0.123 0.000 0.989 1136 K CB -0.235 32.194 32.500 -0.118 0.000 1.475 1136 K HN 0.158 nan 8.250 nan 0.000 0.391 1137 N N 3.263 121.929 118.700 -0.056 0.000 2.492 1137 N HA 0.126 4.866 4.740 0.000 0.000 0.260 1137 N C -0.186 175.335 175.510 0.019 0.000 1.215 1137 N CA -0.031 53.009 53.050 -0.016 0.000 0.923 1137 N CB 0.643 39.122 38.487 -0.013 0.000 1.092 1137 N HN 0.616 nan 8.380 nan 0.000 0.448 1138 I N -1.333 119.270 120.570 0.054 0.000 2.582 1138 I HA 0.451 4.621 4.170 0.000 0.000 0.292 1138 I C -0.253 175.895 176.117 0.051 0.000 1.066 1138 I CA -1.063 60.275 61.300 0.064 0.000 1.053 1138 I CB 2.090 40.154 38.000 0.107 0.000 1.241 1138 I HN 0.176 nan 8.210 nan 0.000 0.421 1139 Q N 3.666 123.486 119.800 0.034 0.000 2.317 1139 Q HA 0.835 5.175 4.340 0.000 0.000 0.229 1139 Q C -0.314 175.699 176.000 0.020 0.000 0.984 1139 Q CA 0.279 56.096 55.803 0.022 0.000 0.911 1139 Q CB 1.666 30.413 28.738 0.015 0.000 1.217 1139 Q HN 1.088 nan 8.270 nan 0.000 0.501 1140 G N -0.851 107.955 108.800 0.010 0.000 2.519 1140 G HA2 0.486 4.446 3.960 0.000 0.000 0.292 1140 G HA3 0.486 4.446 3.960 0.000 0.000 0.292 1140 G C -0.628 174.269 174.900 -0.005 0.000 1.507 1140 G CA -0.241 44.861 45.100 0.003 0.000 0.806 1140 G HN 0.757 nan 8.290 nan 0.000 0.523 1141 G N 0.036 108.832 108.800 -0.005 0.000 2.992 1141 G HA2 0.360 4.320 3.960 0.000 0.000 0.195 1141 G HA3 0.360 4.320 3.960 0.000 0.000 0.195 1141 G C 1.351 176.244 174.900 -0.011 0.000 2.032 1141 G CA 0.891 45.988 45.100 -0.005 0.000 0.831 1141 G HN 0.764 nan 8.290 nan 0.000 0.647 1142 K N 0.033 120.430 120.400 -0.005 0.000 2.031 1142 K HA 0.057 4.377 4.320 0.000 0.000 0.205 1142 K C 1.118 177.705 176.600 -0.022 0.000 1.049 1142 K CA 1.553 57.837 56.287 -0.006 0.000 0.939 1142 K CB -0.491 32.011 32.500 0.002 0.000 0.717 1142 K HN 0.534 nan 8.250 nan 0.000 0.438 1143 T N -1.403 113.138 114.554 -0.022 0.000 2.893 1143 T HA 0.632 4.982 4.350 0.000 0.000 0.291 1143 T C -0.881 173.802 174.700 -0.027 0.000 1.028 1143 T CA -1.038 61.042 62.100 -0.032 0.000 0.995 1143 T CB 1.460 70.311 68.868 -0.028 0.000 1.051 1143 T HN -0.087 nan 8.240 nan 0.000 0.470 1144 L N 2.404 123.605 121.223 -0.036 0.000 2.325 1144 L HA 0.658 4.998 4.340 0.000 0.000 0.281 1144 L C 0.194 177.043 176.870 -0.035 0.000 1.004 1144 L CA -0.365 54.461 54.840 -0.023 0.000 0.823 1144 L CB 2.042 44.094 42.059 -0.012 0.000 1.236 1144 L HN 0.781 nan 8.230 nan 0.000 0.415 1145 S N 1.560 117.249 115.700 -0.019 0.000 2.578 1145 S HA 0.839 5.309 4.470 0.000 0.000 0.301 1145 S C -0.654 173.941 174.600 -0.009 0.000 1.091 1145 S CA -0.663 57.523 58.200 -0.024 0.000 1.032 1145 S CB 2.209 65.402 63.200 -0.013 0.000 1.064 1145 S HN 0.253 nan 8.310 nan 0.000 0.508 1146 V N 2.433 122.334 119.914 -0.021 0.000 2.462 1146 V HA 0.247 4.367 4.120 0.000 0.000 0.288 1146 V C 0.764 176.864 176.094 0.011 0.000 1.020 1146 V CA -0.478 61.826 62.300 0.008 0.000 0.857 1146 V CB 1.321 33.145 31.823 0.002 0.000 1.013 1146 V HN 0.933 nan 8.190 nan 0.000 0.431 1147 S N 3.107 118.824 115.700 0.027 0.000 2.351 1147 S HA -0.114 4.356 4.470 0.000 0.000 0.220 1147 S C 0.606 175.230 174.600 0.041 0.000 1.035 1147 S CA 1.495 59.714 58.200 0.031 0.000 1.031 1147 S CB -0.045 63.175 63.200 0.033 0.000 0.928 1147 S HN 0.826 nan 8.310 nan 0.000 0.433 1148 Q N 0.374 120.205 119.800 0.052 0.000 2.290 1148 Q HA 0.444 4.784 4.340 0.000 0.000 0.269 1148 Q C -1.552 174.499 176.000 0.085 0.000 1.016 1148 Q CA -0.540 55.303 55.803 0.066 0.000 0.754 1148 Q CB 1.744 30.524 28.738 0.070 0.000 1.247 1148 Q HN 0.116 nan 8.270 nan 0.000 0.451 1149 L N 1.615 122.891 121.223 0.090 0.000 2.474 1149 L HA 0.173 4.513 4.340 0.000 0.000 0.259 1149 L C 0.524 177.478 176.870 0.141 0.000 1.232 1149 L CA 0.813 55.725 54.840 0.120 0.000 0.821 1149 L CB 0.284 42.407 42.059 0.106 0.000 1.108 1149 L HN 0.575 nan 8.230 nan 0.000 0.495 1150 E N -0.322 119.951 120.200 0.121 0.000 2.378 1150 E HA 0.207 4.557 4.350 0.000 0.000 0.265 1150 E C 0.333 176.891 176.600 -0.069 0.000 0.932 1150 E CA -0.927 55.502 56.400 0.048 0.000 0.795 1150 E CB 1.482 31.188 29.700 0.011 0.000 1.296 1150 E HN 0.339 nan 8.360 nan 0.000 0.438 1151 L N 1.217 122.216 121.223 -0.374 0.000 2.131 1151 L HA -0.197 4.143 4.340 0.000 0.000 0.210 1151 L C 1.862 178.608 176.870 -0.206 0.000 1.092 1151 L CA 2.020 56.568 54.840 -0.487 0.000 0.759 1151 L CB -0.205 41.287 42.059 -0.945 0.000 0.903 1151 L HN 0.475 nan 8.230 nan 0.000 0.435 1152 Q N -0.598 119.111 119.800 -0.152 0.000 2.245 1152 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 1152 Q C 1.591 177.564 176.000 -0.045 0.000 0.955 1152 Q CA 1.107 56.853 55.803 -0.095 0.000 0.870 1152 Q CB -0.211 28.470 28.738 -0.096 0.000 0.945 1152 Q HN 0.471 nan 8.270 nan 0.000 0.461 1153 D N -0.460 119.958 120.400 0.030 0.000 2.378 1153 D HA -0.036 4.604 4.640 0.000 0.000 0.222 1153 D C -0.068 176.416 176.300 0.305 0.000 0.980 1153 D CA 0.356 54.464 54.000 0.180 0.000 0.907 1153 D CB -0.103 40.944 40.800 0.411 0.000 0.899 1153 D HN -0.012 nan 8.370 nan 0.000 0.527 1154 S N -0.392 115.400 115.700 0.152 0.000 2.455 1154 S HA 0.478 4.948 4.470 0.000 0.000 0.278 1154 S C 0.502 175.176 174.600 0.123 0.000 1.216 1154 S CA 0.297 58.589 58.200 0.154 0.000 1.055 1154 S CB 0.295 63.540 63.200 0.074 0.000 0.939 1154 S HN 0.391 nan 8.310 nan 0.000 0.494 1155 G N 3.373 112.286 108.800 0.188 0.000 2.534 1155 G HA2 0.146 4.106 3.960 0.000 0.000 0.142 1155 G HA3 0.146 4.106 3.960 0.000 0.000 0.142 1155 G C -1.123 173.899 174.900 0.203 0.000 1.178 1155 G CA -0.410 44.764 45.100 0.123 0.000 1.037 1155 G HN 0.621 nan 8.290 nan 0.000 0.474 1156 T N 1.418 116.044 114.554 0.121 0.000 2.821 1156 T HA 0.506 4.856 4.350 0.000 0.000 0.307 1156 T C -1.167 173.621 174.700 0.146 0.000 1.034 1156 T CA -0.010 62.186 62.100 0.159 0.000 0.953 1156 T CB 0.576 69.491 68.868 0.077 0.000 0.968 1156 T HN 0.384 nan 8.240 nan 0.000 0.462 1157 W N 3.058 124.367 121.300 0.014 0.000 2.316 1157 W HA 0.433 5.093 4.660 -0.000 0.000 0.311 1157 W C 0.765 177.303 176.519 0.031 0.000 1.217 1157 W CA -0.815 56.540 57.345 0.017 0.000 1.199 1157 W CB 0.488 29.957 29.460 0.014 0.000 1.202 1157 W HN 0.512 nan 8.180 nan 0.000 0.528 1158 T N 0.137 114.809 114.554 0.197 0.000 2.756 1158 T HA 0.510 4.860 4.350 0.000 0.000 0.290 1158 T C -0.684 174.118 174.700 0.169 0.000 0.985 1158 T CA -0.751 61.442 62.100 0.156 0.000 0.955 1158 T CB 0.289 69.204 68.868 0.078 0.000 0.930 1158 T HN 0.370 nan 8.240 nan 0.000 0.451 1159 c N 4.383 123.106 118.600 0.204 0.000 2.251 1159 c HA 0.610 5.180 4.570 0.000 0.000 0.323 1159 c C 0.724 174.939 174.090 0.208 0.000 1.241 1159 c CA -0.582 55.856 56.329 0.182 0.000 1.601 1159 c CB -0.270 42.326 42.510 0.144 0.000 2.251 1159 c HN 0.968 nan 8.230 nan 0.000 0.488 1160 T N 3.363 117.991 114.554 0.123 0.000 2.756 1160 T HA 0.372 4.722 4.350 0.000 0.000 0.290 1160 T C 0.033 174.762 174.700 0.048 0.000 0.985 1160 T CA -0.312 61.842 62.100 0.089 0.000 0.955 1160 T CB 1.000 69.892 68.868 0.040 0.000 0.930 1160 T HN 0.396 nan 8.240 nan 0.000 0.451 1161 V N 4.865 124.803 119.914 0.040 0.000 2.498 1161 V HA 0.365 4.485 4.120 0.000 0.000 0.279 1161 V C 0.100 176.113 176.094 -0.135 0.000 1.048 1161 V CA -0.707 61.531 62.300 -0.104 0.000 0.967 1161 V CB 1.316 32.994 31.823 -0.243 0.000 0.988 1161 V HN 0.736 nan 8.190 nan 0.000 0.473 1162 L N 4.977 126.118 121.223 -0.136 0.000 2.298 1162 L HA 0.670 5.010 4.340 0.000 0.000 0.284 1162 L C -0.599 176.230 176.870 -0.068 0.000 1.013 1162 L CA -0.259 54.537 54.840 -0.074 0.000 0.824 1162 L CB 1.475 43.512 42.059 -0.036 0.000 1.221 1162 L HN 0.794 nan 8.230 nan 0.000 0.418 1163 Q N 4.175 123.969 119.800 -0.010 0.000 2.284 1163 Q HA 0.337 4.677 4.340 0.000 0.000 0.269 1163 Q C -0.696 175.356 176.000 0.087 0.000 1.026 1163 Q CA -0.469 55.376 55.803 0.070 0.000 0.831 1163 Q CB 1.497 30.356 28.738 0.202 0.000 1.322 1163 Q HN 0.573 nan 8.270 nan 0.000 0.419 1164 N N 4.255 123.001 118.700 0.077 0.000 2.705 1164 N HA -0.228 4.512 4.740 0.000 0.000 0.255 1164 N C -0.625 174.914 175.510 0.049 0.000 1.008 1164 N CA 1.478 54.566 53.050 0.063 0.000 0.742 1164 N CB -0.433 38.099 38.487 0.075 0.000 0.906 1164 N HN 0.791 nan 8.380 nan 0.000 0.541 1165 Q N -4.162 115.660 119.800 0.036 0.000 2.411 1165 Q HA -0.216 4.124 4.340 0.000 0.000 0.149 1165 Q C 0.246 176.260 176.000 0.024 0.000 0.722 1165 Q CA 1.808 57.627 55.803 0.027 0.000 1.279 1165 Q CB -0.780 27.974 28.738 0.026 0.000 1.189 1165 Q HN 0.643 nan 8.270 nan 0.000 1.014 1166 K N 1.211 121.631 120.400 0.033 0.000 2.316 1166 K HA 0.591 4.911 4.320 0.000 0.000 0.234 1166 K C -0.068 176.547 176.600 0.025 0.000 1.054 1166 K CA -0.361 55.943 56.287 0.028 0.000 0.879 1166 K CB 1.453 33.973 32.500 0.033 0.000 1.252 1166 K HN 0.168 nan 8.250 nan 0.000 0.471 1167 K N -0.997 119.411 120.400 0.015 0.000 2.482 1167 K HA 0.580 4.900 4.320 0.000 0.000 0.257 1167 K C -1.368 175.228 176.600 -0.007 0.000 0.969 1167 K CA -0.935 55.351 56.287 -0.002 0.000 0.842 1167 K CB 1.967 34.462 32.500 -0.009 0.000 1.359 1167 K HN 0.203 nan 8.250 nan 0.000 0.441 1168 V N 0.477 120.375 119.914 -0.027 0.000 2.656 1168 V HA 0.389 4.509 4.120 0.000 0.000 0.307 1168 V C -1.474 174.540 176.094 -0.134 0.000 1.051 1168 V CA -0.468 61.782 62.300 -0.083 0.000 0.893 1168 V CB 1.732 33.518 31.823 -0.061 0.000 0.999 1168 V HN 0.978 nan 8.190 nan 0.000 0.426 1169 E N 4.868 124.942 120.200 -0.210 0.000 2.158 1169 E HA 0.533 4.883 4.350 0.000 0.000 0.271 1169 E C -1.709 174.731 176.600 -0.267 0.000 0.911 1169 E CA -0.544 55.777 56.400 -0.131 0.000 0.767 1169 E CB 1.288 30.951 29.700 -0.061 0.000 1.120 1169 E HN 0.605 nan 8.360 nan 0.000 0.405 1170 F N 2.852 122.816 119.950 0.024 0.000 2.450 1170 F HA 0.451 4.978 4.527 -0.000 0.000 0.332 1170 F C 0.426 176.254 175.800 0.047 0.000 1.093 1170 F CA -0.747 57.273 58.000 0.034 0.000 1.003 1170 F CB 1.612 40.630 39.000 0.031 0.000 1.151 1170 F HN 0.165 nan 8.300 nan 0.000 0.474 1171 K N 4.064 124.595 120.400 0.219 0.000 2.292 1171 K HA 0.682 5.002 4.320 0.000 0.000 0.257 1171 K C -1.244 175.452 176.600 0.159 0.000 0.940 1171 K CA -0.567 55.818 56.287 0.164 0.000 0.811 1171 K CB 2.146 34.707 32.500 0.101 0.000 1.120 1171 K HN 0.540 nan 8.250 nan 0.000 0.428 1172 I N 1.842 122.511 120.570 0.164 0.000 2.468 1172 I HA 0.117 4.287 4.170 0.000 0.000 0.285 1172 I C -0.831 175.368 176.117 0.136 0.000 1.039 1172 I CA -0.870 60.497 61.300 0.111 0.000 1.074 1172 I CB 1.944 39.969 38.000 0.041 0.000 1.228 1172 I HN 0.485 nan 8.210 nan 0.000 0.436 1173 D N 7.087 127.543 120.400 0.094 0.000 2.336 1173 D HA 0.292 4.932 4.640 0.000 0.000 0.249 1173 D C -0.463 175.877 176.300 0.066 0.000 1.213 1173 D CA -0.036 54.026 54.000 0.105 0.000 0.870 1173 D CB 0.801 41.644 40.800 0.071 0.000 1.076 1173 D HN 0.175 nan 8.370 nan 0.000 0.483 1174 I N 4.853 125.492 120.570 0.114 0.000 2.315 1174 I HA 0.187 4.357 4.170 0.000 0.000 0.291 1174 I C -0.162 175.999 176.117 0.073 0.000 1.006 1174 I CA -0.747 60.568 61.300 0.025 0.000 1.265 1174 I CB 1.332 39.293 38.000 -0.065 0.000 1.387 1174 I HN 0.154 nan 8.210 nan 0.000 0.475 1175 V N 7.494 127.425 119.914 0.028 0.000 2.370 1175 V HA 0.237 4.357 4.120 0.000 0.000 0.279 1175 V C 0.125 176.243 176.094 0.041 0.000 1.029 1175 V CA -0.733 61.591 62.300 0.041 0.000 0.870 1175 V CB 2.245 34.083 31.823 0.025 0.000 0.984 1175 V HN 0.493 nan 8.190 nan 0.000 0.451 1176 V N 7.323 127.280 119.914 0.072 0.000 2.385 1176 V HA 0.267 4.388 4.120 0.000 0.000 0.269 1176 V C 0.625 176.784 176.094 0.108 0.000 1.043 1176 V CA 0.009 62.366 62.300 0.095 0.000 0.906 1176 V CB 1.239 33.139 31.823 0.128 0.000 0.995 1176 V HN 0.768 nan 8.190 nan 0.000 0.467 1177 L N 6.589 127.858 121.223 0.076 0.000 2.249 1177 L HA 0.550 4.890 4.340 0.000 0.000 0.207 1177 L C 0.959 177.862 176.870 0.055 0.000 1.090 1177 L CA 1.238 56.109 54.840 0.052 0.000 0.802 1177 L CB -0.629 41.434 42.059 0.006 0.000 0.947 1177 L HN 0.825 nan 8.230 nan 0.000 0.453 1178 A N -0.580 122.288 122.820 0.080 0.000 2.513 1178 A HA 0.619 4.939 4.320 0.000 0.000 0.296 1178 A C -1.445 176.208 177.584 0.115 0.000 1.052 1178 A CA -0.470 51.573 52.037 0.010 0.000 0.714 1178 A CB 0.731 19.706 19.000 -0.042 0.000 1.279 1178 A HN 0.059 nan 8.150 nan 0.000 0.397 1179 F N -0.228 119.732 119.950 0.016 0.000 2.576 1179 F HA 0.722 5.249 4.527 0.000 0.000 0.313 1179 F C -0.171 175.640 175.800 0.020 0.000 1.078 1179 F CA -0.879 57.134 58.000 0.022 0.000 0.921 1179 F CB 1.333 40.349 39.000 0.027 0.000 1.232 1179 F HN 0.557 nan 8.300 nan 0.000 0.459 1180 Q N 2.514 122.403 119.800 0.149 0.000 2.354 1180 Q HA 0.335 4.675 4.340 0.000 0.000 0.244 1180 Q C -0.888 175.194 176.000 0.136 0.000 0.969 1180 Q CA -0.432 55.410 55.803 0.066 0.000 0.885 1180 Q CB 1.795 30.573 28.738 0.066 0.000 1.241 1180 Q HN 0.781 nan 8.270 nan 0.000 0.461 1181 K N 0.213 120.648 120.400 0.059 0.000 2.550 1181 K HA 0.444 4.764 4.320 0.000 0.000 0.252 1181 K C -1.610 175.017 176.600 0.044 0.000 0.943 1181 K CA -0.499 55.841 56.287 0.088 0.000 0.806 1181 K CB 1.601 34.154 32.500 0.089 0.000 1.289 1181 K HN 0.680 nan 8.250 nan 0.000 0.435 1182 A N 2.711 125.560 122.820 0.049 0.000 2.524 1182 A HA 0.263 4.583 4.320 0.000 0.000 0.250 1182 A C 0.272 177.870 177.584 0.024 0.000 1.078 1182 A CA 0.197 52.252 52.037 0.031 0.000 0.761 1182 A CB -0.120 18.898 19.000 0.031 0.000 1.012 1182 A HN 0.800 nan 8.150 nan 0.000 0.500 1183 S N 0.000 115.708 115.700 0.014 0.000 2.498 1183 S HA 0.000 4.470 4.470 0.000 0.000 0.327 1183 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1183 S CB 0.000 63.200 63.200 0.001 0.000 0.593 1183 S HN 0.000 nan 8.310 nan 0.000 0.517