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 1i44_1_A DATA FIRST_RESID 986 DATA SEQUENCE PDEWEVSREK ITLLRELGQG SFGMVYEGNA RDIIKGEAET RVAVKTVNES DATA SEQUENCE ASLRERIEFL NEASVMKGFT CHHVVRLLGV VSKGQPTLVV MELMAHGDLK DATA SEQUENCE SYLRSLRPEA ENNPGRPPPT LQEMIQMAAE IADGMAYLNA KKFVHRDLAA DATA SEQUENCE RNCMVAHDFT VKIGDFGMTX XXXXXXXXXX XXXXXLPVRW MAPESLKDGV DATA SEQUENCE FTTSSDMWSF GVVLWEITSL AEQPYQGLSN EQVLKFVMDG GYLDQPDNCP DATA SEQUENCE ERVTDLMRMC WQFNPKMRPT FLEIVNLLKD DLHPSFPEVS FFHSEENK 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 986 P HA 0.000 nan 4.420 nan 0.000 0.216 986 P C 0.000 177.437 177.300 0.229 0.000 1.155 986 P CA 0.000 63.282 63.100 0.303 0.000 0.800 986 P CB 0.000 31.766 31.700 0.110 0.000 0.726 987 D N 0.974 121.438 120.400 0.107 0.000 2.190 987 D HA -0.168 4.466 4.640 -0.009 0.000 0.200 987 D C 1.755 178.069 176.300 0.023 0.000 0.992 987 D CA 2.114 56.147 54.000 0.055 0.000 0.854 987 D CB 0.054 40.867 40.800 0.022 0.000 0.936 987 D HN 0.454 nan 8.370 nan 0.000 0.462 988 E N -0.582 119.605 120.200 -0.022 0.000 2.204 988 E HA -0.145 4.200 4.350 -0.009 0.000 0.195 988 E C 1.916 178.351 176.600 -0.274 0.000 0.990 988 E CA 1.299 57.589 56.400 -0.183 0.000 0.821 988 E CB -1.438 28.085 29.700 -0.295 0.000 0.750 988 E HN 0.625 nan 8.360 nan 0.000 0.477 989 W N 0.167 121.448 121.300 -0.031 0.000 2.737 989 W HA 0.289 4.942 4.660 -0.010 0.000 0.262 989 W C 0.971 177.470 176.519 -0.034 0.000 1.282 989 W CA 0.053 57.377 57.345 -0.036 0.000 1.386 989 W CB 0.398 29.828 29.460 -0.049 0.000 1.099 989 W HN 0.135 nan 8.180 nan 0.000 0.621 990 E N 1.084 121.380 120.200 0.160 0.000 2.529 990 E HA 0.105 4.450 4.350 -0.009 0.000 0.259 990 E C -0.653 175.979 176.600 0.053 0.000 0.966 990 E CA 0.391 56.844 56.400 0.088 0.000 0.937 990 E CB 0.442 30.174 29.700 0.053 0.000 0.923 990 E HN -0.208 nan 8.360 nan 0.000 0.468 991 V N 4.235 124.179 119.914 0.050 0.000 2.604 991 V HA 0.329 4.443 4.120 -0.009 0.000 0.305 991 V C -0.268 175.839 176.094 0.020 0.000 1.043 991 V CA -0.692 61.626 62.300 0.031 0.000 0.888 991 V CB 1.910 33.757 31.823 0.040 0.000 0.995 991 V HN 0.825 nan 8.190 nan 0.000 0.429 992 S N 4.125 119.831 115.700 0.010 0.000 2.549 992 S HA 0.218 4.682 4.470 -0.009 0.000 0.279 992 S C 1.069 175.673 174.600 0.005 0.000 1.321 992 S CA -0.252 57.952 58.200 0.006 0.000 1.054 992 S CB 0.850 64.050 63.200 -0.000 0.000 0.899 992 S HN 0.771 nan 8.310 nan 0.000 0.497 993 R N 2.002 122.504 120.500 0.004 0.000 2.117 993 R HA -0.213 4.122 4.340 -0.009 0.000 0.243 993 R C 2.216 178.513 176.300 -0.006 0.000 1.143 993 R CA 2.104 58.204 56.100 0.001 0.000 0.968 993 R CB -0.507 29.792 30.300 -0.001 0.000 0.863 993 R HN 0.991 nan 8.270 nan 0.000 0.444 994 E N 0.465 120.662 120.200 -0.006 0.000 2.219 994 E HA -0.229 4.116 4.350 -0.009 0.000 0.198 994 E C 1.376 177.970 176.600 -0.009 0.000 0.998 994 E CA 1.466 57.861 56.400 -0.009 0.000 0.818 994 E CB -0.128 29.567 29.700 -0.008 0.000 0.741 994 E HN 0.345 nan 8.360 nan 0.000 0.477 995 K N 0.113 120.509 120.400 -0.006 0.000 2.366 995 K HA 0.054 4.368 4.320 -0.009 0.000 0.198 995 K C 0.192 176.789 176.600 -0.005 0.000 1.044 995 K CA 0.205 56.489 56.287 -0.005 0.000 0.973 995 K CB 0.241 32.740 32.500 -0.003 0.000 0.767 995 K HN 0.198 nan 8.250 nan 0.000 0.475 996 I N 1.781 122.347 120.570 -0.006 0.000 2.331 996 I HA 0.109 4.274 4.170 -0.009 0.000 0.292 996 I C -0.049 176.055 176.117 -0.020 0.000 0.998 996 I CA 0.028 61.323 61.300 -0.008 0.000 1.267 996 I CB 1.280 39.278 38.000 -0.004 0.000 1.386 996 I HN -0.175 nan 8.210 nan 0.000 0.476 997 T N 7.353 121.895 114.554 -0.019 0.000 2.809 997 T HA 0.547 4.892 4.350 -0.009 0.000 0.284 997 T C 0.101 174.782 174.700 -0.031 0.000 0.992 997 T CA -0.493 61.591 62.100 -0.028 0.000 0.957 997 T CB 1.269 70.126 68.868 -0.018 0.000 0.942 997 T HN 0.250 nan 8.240 nan 0.000 0.439 998 L N 4.213 125.399 121.223 -0.062 0.000 2.326 998 L HA 0.454 4.789 4.340 -0.009 0.000 0.278 998 L C 0.810 177.664 176.870 -0.028 0.000 1.092 998 L CA -0.503 54.294 54.840 -0.072 0.000 0.810 998 L CB 1.061 42.982 42.059 -0.230 0.000 1.153 998 L HN 0.612 nan 8.230 nan 0.000 0.439 999 L N 2.678 123.916 121.223 0.025 0.000 2.526 999 L HA 0.285 4.620 4.340 -0.009 0.000 0.210 999 L C 0.430 177.344 176.870 0.073 0.000 1.048 999 L CA 0.141 55.004 54.840 0.038 0.000 0.852 999 L CB 0.233 42.312 42.059 0.032 0.000 1.128 999 L HN 0.686 nan 8.230 nan 0.000 0.482 1000 R N -0.673 119.907 120.500 0.134 0.000 2.728 1000 R HA 0.336 4.671 4.340 -0.009 0.000 0.274 1000 R C -1.348 175.077 176.300 0.208 0.000 1.032 1000 R CA -0.820 55.373 56.100 0.155 0.000 0.866 1000 R CB 1.071 31.419 30.300 0.080 0.000 1.263 1000 R HN -0.186 nan 8.270 nan 0.000 0.475 1001 E N 0.932 121.204 120.200 0.120 0.000 2.360 1001 E HA 0.117 4.462 4.350 -0.009 0.000 0.269 1001 E C 0.115 176.673 176.600 -0.071 0.000 1.022 1001 E CA -0.072 56.275 56.400 -0.089 0.000 0.887 1001 E CB 1.090 30.704 29.700 -0.143 0.000 0.990 1001 E HN 0.418 nan 8.360 nan 0.000 0.426 1002 L N 1.344 122.492 121.223 -0.124 0.000 2.500 1002 L HA 0.323 4.658 4.340 -0.009 0.000 0.219 1002 L C 0.902 177.730 176.870 -0.070 0.000 1.057 1002 L CA 0.224 55.028 54.840 -0.060 0.000 0.854 1002 L CB 0.543 42.585 42.059 -0.029 0.000 1.078 1002 L HN 0.700 nan 8.230 nan 0.000 0.480 1003 G N -0.900 107.828 108.800 -0.120 0.000 2.321 1003 G HA2 0.115 4.070 3.960 -0.009 0.000 0.298 1003 G HA3 0.115 4.070 3.960 -0.009 0.000 0.298 1003 G C -1.831 173.003 174.900 -0.110 0.000 1.385 1003 G CA -0.654 44.392 45.100 -0.090 0.000 0.856 1003 G HN -0.246 nan 8.290 nan 0.000 0.584 1004 Q N 0.018 119.771 119.800 -0.078 0.000 2.274 1004 Q HA 0.554 4.889 4.340 -0.009 0.000 0.256 1004 Q C 0.605 176.579 176.000 -0.043 0.000 0.927 1004 Q CA 0.079 55.840 55.803 -0.070 0.000 0.939 1004 Q CB 1.431 30.133 28.738 -0.060 0.000 1.201 1004 Q HN 0.902 nan 8.270 nan 0.000 0.426 1005 G N 0.478 109.264 108.800 -0.023 0.000 2.511 1005 G HA2 0.255 4.209 3.960 -0.009 0.000 0.316 1005 G HA3 0.255 4.209 3.960 -0.009 0.000 0.316 1005 G C 0.823 175.711 174.900 -0.020 0.000 1.210 1005 G CA -0.100 45.008 45.100 0.014 0.000 0.969 1005 G HN 0.636 nan 8.290 nan 0.000 0.492 1006 S N -1.100 114.565 115.700 -0.058 0.000 2.453 1006 S HA -0.011 4.454 4.470 -0.009 0.000 0.231 1006 S C 1.535 175.955 174.600 -0.300 0.000 1.005 1006 S CA 0.921 58.993 58.200 -0.213 0.000 0.949 1006 S CB -0.257 62.738 63.200 -0.340 0.000 0.774 1006 S HN 0.355 nan 8.310 nan 0.000 0.510 1007 F N 1.839 121.773 119.950 -0.027 0.000 2.656 1007 F HA 0.531 5.052 4.527 -0.009 0.000 0.291 1007 F C 1.553 177.250 175.800 -0.172 0.000 1.122 1007 F CA 0.368 58.307 58.000 -0.102 0.000 1.427 1007 F CB 0.561 39.485 39.000 -0.127 0.000 1.125 1007 F HN 0.533 nan 8.300 nan 0.000 0.583 1008 G N -0.492 108.335 108.800 0.045 0.000 2.327 1008 G HA2 0.294 4.249 3.960 -0.009 0.000 0.291 1008 G HA3 0.294 4.249 3.960 -0.009 0.000 0.291 1008 G C -1.560 173.326 174.900 -0.024 0.000 1.290 1008 G CA -1.106 43.984 45.100 -0.017 0.000 0.857 1008 G HN -0.142 nan 8.290 nan 0.000 0.520 1009 M N 0.560 120.125 119.600 -0.058 0.000 2.245 1009 M HA 0.546 5.021 4.480 -0.009 0.000 0.344 1009 M C -0.175 176.001 176.300 -0.208 0.000 1.170 1009 M CA -0.034 55.143 55.300 -0.204 0.000 1.135 1009 M CB 0.940 33.323 32.600 -0.362 0.000 1.574 1009 M HN 0.437 nan 8.290 nan 0.000 0.452 1010 V N 6.737 126.487 119.914 -0.273 0.000 2.459 1010 V HA 0.463 4.578 4.120 -0.009 0.000 0.295 1010 V C -1.016 174.924 176.094 -0.257 0.000 1.029 1010 V CA -0.540 61.692 62.300 -0.114 0.000 0.874 1010 V CB 1.068 32.874 31.823 -0.028 0.000 0.985 1010 V HN 0.775 nan 8.190 nan 0.000 0.438 1011 Y N 1.367 121.685 120.300 0.030 0.000 2.549 1011 Y HA 0.533 5.077 4.550 -0.009 0.000 0.339 1011 Y C 0.292 176.202 175.900 0.016 0.000 1.053 1011 Y CA -1.076 57.036 58.100 0.020 0.000 1.105 1011 Y CB 1.353 39.823 38.460 0.017 0.000 1.258 1011 Y HN 0.615 nan 8.280 nan 0.000 0.478 1012 E N 0.618 120.927 120.200 0.183 0.000 2.249 1012 E HA 0.621 4.966 4.350 -0.009 0.000 0.280 1012 E C -0.459 176.198 176.600 0.094 0.000 1.016 1012 E CA -0.319 56.140 56.400 0.098 0.000 0.830 1012 E CB 0.964 30.698 29.700 0.057 0.000 1.081 1012 E HN 0.892 nan 8.360 nan 0.000 0.395 1013 G N 2.828 111.663 108.800 0.058 0.000 2.749 1013 G HA2 0.290 4.245 3.960 -0.009 0.000 0.300 1013 G HA3 0.290 4.245 3.960 -0.009 0.000 0.300 1013 G C -1.310 173.599 174.900 0.016 0.000 1.352 1013 G CA -0.651 44.469 45.100 0.033 0.000 0.789 1013 G HN 0.530 nan 8.290 nan 0.000 0.509 1014 N N -0.281 118.423 118.700 0.006 0.000 2.258 1014 N HA 0.670 5.404 4.740 -0.009 0.000 0.299 1014 N C -0.907 174.603 175.510 0.000 0.000 1.047 1014 N CA -0.223 52.827 53.050 -0.000 0.000 0.814 1014 N CB 2.233 40.716 38.487 -0.006 0.000 1.413 1014 N HN 0.793 nan 8.380 nan 0.000 0.478 1015 A N 1.920 124.741 122.820 0.001 0.000 2.330 1015 A HA 0.457 4.772 4.320 -0.009 0.000 0.313 1015 A C -0.051 177.532 177.584 -0.003 0.000 1.124 1015 A CA -0.700 51.339 52.037 0.003 0.000 0.774 1015 A CB 1.000 20.007 19.000 0.011 0.000 1.198 1015 A HN 0.640 nan 8.150 nan 0.000 0.465 1016 R N 2.823 123.320 120.500 -0.005 0.000 2.298 1016 R HA 0.220 4.555 4.340 -0.009 0.000 0.310 1016 R C -0.857 175.438 176.300 -0.009 0.000 1.068 1016 R CA -0.119 55.976 56.100 -0.008 0.000 0.957 1016 R CB 0.127 30.422 30.300 -0.009 0.000 1.003 1016 R HN 0.801 nan 8.270 nan 0.000 0.454 1017 D N 4.078 124.471 120.400 -0.012 0.000 2.802 1017 D HA -0.257 4.378 4.640 -0.009 0.000 0.229 1017 D C 0.409 176.699 176.300 -0.017 0.000 1.203 1017 D CA 0.887 54.877 54.000 -0.015 0.000 0.712 1017 D CB -0.534 40.256 40.800 -0.017 0.000 0.973 1017 D HN 0.677 nan 8.370 nan 0.000 0.407 1018 I N -0.691 119.871 120.570 -0.012 0.000 3.526 1018 I HA 0.089 4.254 4.170 -0.009 0.000 0.294 1018 I C 0.641 176.746 176.117 -0.019 0.000 1.229 1018 I CA 0.261 61.555 61.300 -0.010 0.000 1.408 1018 I CB 0.588 38.593 38.000 0.009 0.000 1.127 1018 I HN 0.005 nan 8.210 nan 0.000 0.439 1019 I N 2.036 122.597 120.570 -0.016 0.000 2.389 1019 I HA 0.182 4.347 4.170 -0.009 0.000 0.288 1019 I C -0.040 176.062 176.117 -0.025 0.000 0.999 1019 I CA -0.691 60.597 61.300 -0.020 0.000 1.129 1019 I CB 1.612 39.608 38.000 -0.006 0.000 1.288 1019 I HN -0.041 nan 8.210 nan 0.000 0.444 1020 K N 4.653 125.033 120.400 -0.034 0.000 2.524 1020 K HA 0.162 4.477 4.320 -0.009 0.000 0.279 1020 K C 1.052 177.638 176.600 -0.023 0.000 0.993 1020 K CA 1.366 57.634 56.287 -0.032 0.000 1.030 1020 K CB 0.336 32.812 32.500 -0.039 0.000 0.891 1020 K HN 0.925 nan 8.250 nan 0.000 0.488 1021 G N 2.560 111.348 108.800 -0.020 0.000 2.213 1021 G HA2 -0.252 3.702 3.960 -0.009 0.000 0.236 1021 G HA3 -0.252 3.702 3.960 -0.009 0.000 0.236 1021 G C -0.599 174.292 174.900 -0.015 0.000 0.991 1021 G CA 0.436 45.526 45.100 -0.016 0.000 0.629 1021 G HN 0.731 nan 8.290 nan 0.000 0.517 1022 E N -0.416 119.774 120.200 -0.016 0.000 2.275 1022 E HA 0.778 5.123 4.350 -0.009 0.000 0.270 1022 E C 0.906 177.496 176.600 -0.016 0.000 0.882 1022 E CA -0.284 56.107 56.400 -0.016 0.000 0.758 1022 E CB 1.607 31.297 29.700 -0.016 0.000 1.195 1022 E HN 0.681 nan 8.360 nan 0.000 0.419 1023 A N 3.773 126.583 122.820 -0.016 0.000 1.883 1023 A HA -0.193 4.122 4.320 -0.009 0.000 0.217 1023 A C 0.792 178.368 177.584 -0.014 0.000 1.186 1023 A CA 1.954 53.983 52.037 -0.015 0.000 0.624 1023 A CB -0.551 18.441 19.000 -0.014 0.000 0.822 1023 A HN 0.798 nan 8.150 nan 0.000 0.444 1024 E N -2.003 118.187 120.200 -0.016 0.000 2.308 1024 E HA 0.564 4.909 4.350 -0.009 0.000 0.275 1024 E C -1.464 175.126 176.600 -0.017 0.000 0.890 1024 E CA -0.771 55.621 56.400 -0.015 0.000 0.754 1024 E CB 1.453 31.144 29.700 -0.014 0.000 1.207 1024 E HN -0.031 nan 8.360 nan 0.000 0.426 1025 T N 2.279 116.826 114.554 -0.012 0.000 2.823 1025 T HA 0.399 4.744 4.350 -0.009 0.000 0.279 1025 T C -0.249 174.444 174.700 -0.011 0.000 0.998 1025 T CA -0.850 61.243 62.100 -0.013 0.000 0.994 1025 T CB 0.947 69.815 68.868 -0.001 0.000 0.960 1025 T HN 0.330 nan 8.240 nan 0.000 0.448 1026 R N 1.628 122.116 120.500 -0.021 0.000 2.491 1026 R HA 0.552 4.887 4.340 -0.009 0.000 0.283 1026 R C 0.009 176.309 176.300 -0.001 0.000 1.072 1026 R CA -0.495 55.595 56.100 -0.017 0.000 1.048 1026 R CB 0.434 30.711 30.300 -0.037 0.000 0.983 1026 R HN 0.518 nan 8.270 nan 0.000 0.450 1027 V N -1.576 118.344 119.914 0.010 0.000 3.181 1027 V HA 0.878 4.993 4.120 -0.009 0.000 0.308 1027 V C -0.845 175.271 176.094 0.036 0.000 1.214 1027 V CA -1.312 61.002 62.300 0.024 0.000 1.053 1027 V CB 2.048 33.889 31.823 0.030 0.000 1.069 1027 V HN 0.810 nan 8.190 nan 0.000 0.441 1028 A N 1.174 124.019 122.820 0.043 0.000 2.317 1028 A HA 0.882 5.197 4.320 -0.009 0.000 0.327 1028 A C -0.687 176.947 177.584 0.082 0.000 1.178 1028 A CA -0.681 51.392 52.037 0.060 0.000 0.817 1028 A CB 1.459 20.484 19.000 0.042 0.000 1.189 1028 A HN 1.495 nan 8.150 nan 0.000 0.489 1029 V N 3.512 123.504 119.914 0.129 0.000 2.407 1029 V HA 0.294 4.409 4.120 -0.009 0.000 0.291 1029 V C -0.081 176.146 176.094 0.222 0.000 1.018 1029 V CA -0.680 61.713 62.300 0.154 0.000 0.842 1029 V CB 1.360 33.266 31.823 0.138 0.000 0.996 1029 V HN 0.908 nan 8.190 nan 0.000 0.426 1030 K N 2.968 123.498 120.400 0.216 0.000 2.174 1030 K HA 0.698 5.013 4.320 -0.009 0.000 0.275 1030 K C 0.177 177.002 176.600 0.376 0.000 1.015 1030 K CA -0.323 56.142 56.287 0.296 0.000 0.933 1030 K CB 1.757 34.464 32.500 0.345 0.000 1.025 1030 K HN 0.882 nan 8.250 nan 0.000 0.463 1031 T N -2.186 112.499 114.554 0.219 0.000 2.901 1031 T HA 0.404 4.749 4.350 -0.009 0.000 0.293 1031 T C -0.952 173.531 174.700 -0.362 0.000 1.084 1031 T CA -0.902 61.207 62.100 0.015 0.000 1.008 1031 T CB 1.608 70.555 68.868 0.132 0.000 1.170 1031 T HN 0.273 nan 8.240 nan 0.000 0.509 1032 V N 2.431 122.029 119.914 -0.527 0.000 2.384 1032 V HA 0.557 4.672 4.120 -0.009 0.000 0.287 1032 V C 0.130 176.111 176.094 -0.190 0.000 1.020 1032 V CA -0.827 61.162 62.300 -0.518 0.000 0.850 1032 V CB 0.601 31.987 31.823 -0.730 0.000 0.987 1032 V HN 1.164 nan 8.190 nan 0.000 0.436 1033 N N 5.328 123.968 118.700 -0.100 0.000 2.345 1033 N HA 0.138 4.873 4.740 -0.009 0.000 0.243 1033 N C 1.147 176.635 175.510 -0.036 0.000 1.246 1033 N CA 1.185 54.210 53.050 -0.043 0.000 0.863 1033 N CB 1.237 39.708 38.487 -0.027 0.000 1.096 1033 N HN 0.833 nan 8.380 nan 0.000 0.446 1034 E N 1.287 121.475 120.200 -0.019 0.000 2.160 1034 E HA -0.149 4.196 4.350 -0.009 0.000 0.195 1034 E C 1.621 178.215 176.600 -0.010 0.000 0.991 1034 E CA 1.841 58.233 56.400 -0.014 0.000 0.810 1034 E CB -1.028 28.669 29.700 -0.006 0.000 0.742 1034 E HN 0.727 nan 8.360 nan 0.000 0.466 1035 S N 0.208 115.903 115.700 -0.008 0.000 2.653 1035 S HA 0.403 4.868 4.470 -0.009 0.000 0.233 1035 S C 1.000 175.599 174.600 -0.001 0.000 0.970 1035 S CA 0.245 58.442 58.200 -0.005 0.000 0.947 1035 S CB -0.398 62.798 63.200 -0.008 0.000 0.771 1035 S HN 0.806 nan 8.310 nan 0.000 0.538 1036 A N 2.242 125.062 122.820 0.000 0.000 2.340 1036 A HA 0.571 4.886 4.320 -0.009 0.000 0.268 1036 A C 0.712 178.309 177.584 0.021 0.000 1.100 1036 A CA -0.615 51.432 52.037 0.017 0.000 0.803 1036 A CB 0.347 19.361 19.000 0.023 0.000 1.043 1036 A HN 0.400 nan 8.150 nan 0.000 0.488 1037 S N 2.259 117.980 115.700 0.035 0.000 2.632 1037 S HA 0.301 4.766 4.470 -0.009 0.000 0.267 1037 S C 1.206 175.830 174.600 0.040 0.000 1.276 1037 S CA -0.545 57.675 58.200 0.032 0.000 0.998 1037 S CB 0.688 63.908 63.200 0.033 0.000 0.953 1037 S HN 0.888 nan 8.310 nan 0.000 0.547 1038 L N 0.965 122.207 121.223 0.031 0.000 2.013 1038 L HA -0.147 4.188 4.340 -0.009 0.000 0.212 1038 L C 2.678 179.575 176.870 0.044 0.000 1.073 1038 L CA 2.010 56.868 54.840 0.031 0.000 0.753 1038 L CB -1.026 41.047 42.059 0.023 0.000 0.890 1038 L HN 0.963 nan 8.230 nan 0.000 0.432 1039 R N 0.222 120.752 120.500 0.050 0.000 2.105 1039 R HA -0.198 4.137 4.340 -0.009 0.000 0.239 1039 R C 2.005 178.366 176.300 0.102 0.000 1.135 1039 R CA 1.832 57.970 56.100 0.063 0.000 0.967 1039 R CB -0.090 30.244 30.300 0.057 0.000 0.861 1039 R HN 0.589 nan 8.270 nan 0.000 0.442 1040 E N -0.397 119.880 120.200 0.128 0.000 2.107 1040 E HA -0.134 4.210 4.350 -0.009 0.000 0.191 1040 E C 2.175 178.886 176.600 0.184 0.000 0.982 1040 E CA 0.771 57.315 56.400 0.241 0.000 0.809 1040 E CB -0.009 29.840 29.700 0.248 0.000 0.756 1040 E HN 0.323 nan 8.360 nan 0.000 0.459 1041 R N 0.472 121.027 120.500 0.092 0.000 2.120 1041 R HA -0.074 4.261 4.340 -0.009 0.000 0.234 1041 R C 2.294 178.636 176.300 0.071 0.000 1.123 1041 R CA 0.954 57.085 56.100 0.051 0.000 0.975 1041 R CB -0.183 30.135 30.300 0.030 0.000 0.866 1041 R HN 0.210 nan 8.270 nan 0.000 0.446 1042 I N 0.691 121.296 120.570 0.058 0.000 2.286 1042 I HA -0.204 3.961 4.170 -0.009 0.000 0.245 1042 I C 1.891 178.018 176.117 0.017 0.000 1.104 1042 I CA 1.304 62.624 61.300 0.033 0.000 1.397 1042 I CB -0.233 37.786 38.000 0.032 0.000 1.072 1042 I HN 0.198 nan 8.210 nan 0.000 0.417 1043 E N 0.574 120.811 120.200 0.061 0.000 2.153 1043 E HA -0.250 4.095 4.350 -0.009 0.000 0.194 1043 E C 2.044 178.598 176.600 -0.077 0.000 0.988 1043 E CA 1.224 57.673 56.400 0.082 0.000 0.811 1043 E CB -0.227 29.625 29.700 0.253 0.000 0.746 1043 E HN 0.387 nan 8.360 nan 0.000 0.466 1044 F N 1.778 121.411 119.950 -0.529 0.000 2.069 1044 F HA -0.236 4.286 4.527 -0.008 0.000 0.298 1044 F C 1.917 177.451 175.800 -0.444 0.000 1.113 1044 F CA 1.279 58.686 58.000 -0.988 0.000 1.214 1044 F CB -0.148 38.287 39.000 -0.941 0.000 0.978 1044 F HN -0.052 nan 8.300 nan 0.000 0.474 1045 L N 0.468 121.496 121.223 -0.325 0.000 2.056 1045 L HA -0.210 4.124 4.340 -0.009 0.000 0.207 1045 L C 2.197 178.909 176.870 -0.263 0.000 1.078 1045 L CA 1.473 56.115 54.840 -0.331 0.000 0.749 1045 L CB -1.775 40.198 42.059 -0.142 0.000 0.901 1045 L HN 0.221 nan 8.230 nan 0.000 0.433 1046 N N 0.266 118.868 118.700 -0.162 0.000 2.149 1046 N HA -0.213 4.522 4.740 -0.009 0.000 0.188 1046 N C 1.745 177.183 175.510 -0.121 0.000 1.019 1046 N CA 1.098 54.078 53.050 -0.115 0.000 0.857 1046 N CB -0.106 38.353 38.487 -0.048 0.000 0.997 1046 N HN 0.430 nan 8.380 nan 0.000 0.426 1047 E N 0.506 120.647 120.200 -0.099 0.000 2.077 1047 E HA -0.108 4.237 4.350 -0.009 0.000 0.193 1047 E C 1.887 178.436 176.600 -0.086 0.000 0.989 1047 E CA 1.054 57.471 56.400 0.028 0.000 0.800 1047 E CB -0.070 29.663 29.700 0.056 0.000 0.746 1047 E HN 0.369 nan 8.360 nan 0.000 0.452 1048 A N 0.599 123.249 122.820 -0.283 0.000 1.933 1048 A HA -0.194 4.121 4.320 -0.009 0.000 0.218 1048 A C 2.259 179.622 177.584 -0.368 0.000 1.175 1048 A CA 1.690 53.522 52.037 -0.342 0.000 0.628 1048 A CB -0.572 18.171 19.000 -0.428 0.000 0.814 1048 A HN 0.191 nan 8.150 nan 0.000 0.444 1049 S N -0.757 114.751 115.700 -0.320 0.000 2.382 1049 S HA -0.124 4.341 4.470 -0.009 0.000 0.228 1049 S C 1.885 176.260 174.600 -0.376 0.000 1.027 1049 S CA 1.493 59.495 58.200 -0.329 0.000 0.991 1049 S CB -0.435 62.633 63.200 -0.221 0.000 0.823 1049 S HN 0.323 nan 8.310 nan 0.000 0.469 1050 V N 2.365 122.064 119.914 -0.359 0.000 2.307 1050 V HA -0.162 3.953 4.120 -0.009 0.000 0.245 1050 V C 2.430 178.034 176.094 -0.816 0.000 1.045 1050 V CA 1.683 63.672 62.300 -0.518 0.000 1.024 1050 V CB -0.521 30.927 31.823 -0.626 0.000 0.651 1050 V HN 0.533 nan 8.190 nan 0.000 0.449 1051 M N -0.460 118.764 119.600 -0.625 0.000 2.346 1051 M HA -0.190 4.285 4.480 -0.009 0.000 0.263 1051 M C 2.061 177.949 176.300 -0.687 0.000 1.064 1051 M CA 1.514 56.416 55.300 -0.663 0.000 1.083 1051 M CB -0.949 31.485 32.600 -0.278 0.000 1.399 1051 M HN 0.354 nan 8.290 nan 0.000 0.435 1052 K N 0.009 119.970 120.400 -0.732 0.000 2.281 1052 K HA -0.092 4.223 4.320 -0.009 0.000 0.203 1052 K C 1.811 178.189 176.600 -0.369 0.000 1.046 1052 K CA 1.118 56.898 56.287 -0.844 0.000 0.938 1052 K CB -0.343 31.622 32.500 -0.891 0.000 0.737 1052 K HN 0.454 nan 8.250 nan 0.000 0.458 1053 G N 0.176 108.717 108.800 -0.432 0.000 3.141 1053 G HA2 0.041 3.995 3.960 -0.009 0.000 0.218 1053 G HA3 0.041 3.995 3.960 -0.009 0.000 0.218 1053 G C -0.214 174.743 174.900 0.095 0.000 1.170 1053 G CA -0.249 44.744 45.100 -0.179 0.000 0.769 1053 G HN -0.028 nan 8.290 nan 0.000 0.546 1054 F N 1.036 121.010 119.950 0.041 0.000 2.443 1054 F HA 0.527 5.048 4.527 -0.010 0.000 0.335 1054 F C 0.528 176.373 175.800 0.074 0.000 1.104 1054 F CA -1.993 56.094 58.000 0.145 0.000 1.013 1054 F CB 1.954 41.014 39.000 0.100 0.000 1.136 1054 F HN -0.053 nan 8.300 nan 0.000 0.470 1055 T N -0.947 113.748 114.554 0.235 0.000 3.734 1055 T HA 0.354 4.699 4.350 -0.009 0.000 0.238 1055 T C -0.933 173.636 174.700 -0.219 0.000 1.205 1055 T CA -0.495 61.639 62.100 0.056 0.000 1.606 1055 T CB -0.264 68.685 68.868 0.135 0.000 0.832 1055 T HN 0.645 nan 8.240 nan 0.000 0.655 1056 C N 1.939 120.963 119.300 -0.459 0.000 2.417 1056 C HA 0.617 5.072 4.460 -0.009 0.000 0.324 1056 C C 1.729 176.531 174.990 -0.314 0.000 1.240 1056 C CA -0.370 58.273 59.018 -0.624 0.000 1.632 1056 C CB 0.473 27.445 27.740 -1.281 0.000 2.241 1056 C HN 0.978 nan 8.230 nan 0.000 0.499 1057 H N 1.629 120.465 119.070 -0.391 0.000 2.489 1057 H HA -0.009 4.553 4.556 0.010 0.000 0.293 1057 H C 1.108 176.202 175.328 -0.389 0.000 1.066 1057 H CA 2.041 57.849 56.048 -0.400 0.000 1.305 1057 H CB -0.082 29.360 29.762 -0.534 0.000 1.386 1057 H HN 0.888 nan 8.280 nan 0.000 0.551 1058 H N -1.286 117.693 119.070 -0.152 0.000 2.507 1058 H HA 0.356 4.908 4.556 -0.007 0.000 0.294 1058 H C -0.630 174.611 175.328 -0.146 0.000 1.064 1058 H CA -0.288 55.672 56.048 -0.146 0.000 1.138 1058 H CB 0.668 30.417 29.762 -0.022 0.000 1.515 1058 H HN 0.006 nan 8.280 nan 0.000 0.547 1059 V N 1.273 121.122 119.914 -0.109 0.000 2.709 1059 V HA 0.107 4.222 4.120 -0.009 0.000 0.308 1059 V C -0.007 176.045 176.094 -0.071 0.000 1.062 1059 V CA -1.143 61.106 62.300 -0.085 0.000 0.901 1059 V CB 2.621 34.365 31.823 -0.130 0.000 1.003 1059 V HN -0.038 nan 8.190 nan 0.000 0.425 1060 V N 5.322 125.215 119.914 -0.035 0.000 2.493 1060 V HA 0.112 4.227 4.120 -0.009 0.000 0.292 1060 V C 0.816 176.911 176.094 0.001 0.000 1.016 1060 V CA 0.195 62.479 62.300 -0.027 0.000 1.097 1060 V CB -0.138 31.675 31.823 -0.017 0.000 0.947 1060 V HN 0.755 nan 8.190 nan 0.000 0.479 1061 R N 3.462 123.962 120.500 0.001 0.000 2.490 1061 R HA 0.460 4.795 4.340 -0.009 0.000 0.278 1061 R C -0.358 175.958 176.300 0.027 0.000 1.069 1061 R CA -0.825 55.293 56.100 0.031 0.000 1.080 1061 R CB 0.917 31.247 30.300 0.051 0.000 1.030 1061 R HN 0.584 nan 8.270 nan 0.000 0.491 1062 L N 3.345 124.569 121.223 0.001 0.000 2.331 1062 L HA 0.166 4.501 4.340 -0.009 0.000 0.278 1062 L C 0.033 176.983 176.870 0.133 0.000 1.106 1062 L CA 0.522 55.335 54.840 -0.046 0.000 0.824 1062 L CB 0.759 42.649 42.059 -0.282 0.000 1.142 1062 L HN 0.699 nan 8.230 nan 0.000 0.443 1063 L N 4.306 125.624 121.223 0.158 0.000 2.537 1063 L HA 0.551 4.886 4.340 -0.009 0.000 0.224 1063 L C 0.915 177.984 176.870 0.332 0.000 1.065 1063 L CA 0.405 55.392 54.840 0.245 0.000 0.860 1063 L CB 0.116 42.249 42.059 0.123 0.000 1.086 1063 L HN 0.860 nan 8.230 nan 0.000 0.482 1064 G N -0.757 108.195 108.800 0.255 0.000 2.356 1064 G HA2 0.411 4.366 3.960 -0.009 0.000 0.294 1064 G HA3 0.411 4.366 3.960 -0.009 0.000 0.294 1064 G C -2.294 172.674 174.900 0.113 0.000 1.423 1064 G CA -0.197 45.063 45.100 0.266 0.000 0.806 1064 G HN -0.257 nan 8.290 nan 0.000 0.527 1065 V N -0.980 118.995 119.914 0.102 0.000 3.087 1065 V HA 0.783 4.898 4.120 -0.009 0.000 0.306 1065 V C -1.272 174.844 176.094 0.037 0.000 1.187 1065 V CA -0.683 61.632 62.300 0.024 0.000 0.999 1065 V CB 2.238 34.033 31.823 -0.047 0.000 1.049 1065 V HN 1.069 nan 8.190 nan 0.000 0.431 1066 V N 5.236 125.166 119.914 0.027 0.000 2.325 1066 V HA 0.402 4.516 4.120 -0.009 0.000 0.280 1066 V C 0.658 176.770 176.094 0.031 0.000 1.016 1066 V CA 0.470 62.789 62.300 0.031 0.000 0.818 1066 V CB 0.972 32.815 31.823 0.034 0.000 1.019 1066 V HN 1.044 nan 8.190 nan 0.000 0.434 1067 S N 1.776 117.489 115.700 0.021 0.000 2.523 1067 S HA 0.231 4.696 4.470 -0.009 0.000 0.217 1067 S C 0.920 175.531 174.600 0.019 0.000 0.996 1067 S CA 0.183 58.394 58.200 0.019 0.000 0.921 1067 S CB 0.050 63.252 63.200 0.002 0.000 0.829 1067 S HN 0.761 nan 8.310 nan 0.000 0.495 1068 K N 1.721 122.131 120.400 0.017 0.000 2.284 1068 K HA 0.651 4.966 4.320 -0.009 0.000 0.287 1068 K C 0.861 177.469 176.600 0.013 0.000 1.081 1068 K CA -0.075 56.220 56.287 0.013 0.000 0.910 1068 K CB -0.709 31.797 32.500 0.011 0.000 1.088 1068 K HN 1.349 nan 8.250 nan 0.000 0.478 1069 G N 1.086 109.893 108.800 0.012 0.000 2.782 1069 G HA2 -0.107 3.848 3.960 -0.009 0.000 0.228 1069 G HA3 -0.107 3.848 3.960 -0.009 0.000 0.228 1069 G C -0.793 174.115 174.900 0.013 0.000 1.372 1069 G CA -0.440 44.666 45.100 0.010 0.000 0.862 1069 G HN 0.873 nan 8.290 nan 0.000 0.547 1070 Q N 0.152 119.957 119.800 0.008 0.000 2.345 1070 Q HA 0.633 4.968 4.340 -0.009 0.000 0.268 1070 Q C -1.879 174.122 176.000 0.002 0.000 1.054 1070 Q CA -1.386 54.421 55.803 0.008 0.000 0.835 1070 Q CB 2.090 30.830 28.738 0.003 0.000 1.339 1070 Q HN 0.707 nan 8.270 nan 0.000 0.447 1071 P HA 0.205 nan 4.420 nan 0.000 0.282 1071 P C -0.572 176.747 177.300 0.032 0.000 1.259 1071 P CA -0.329 62.774 63.100 0.006 0.000 0.826 1071 P CB 0.857 32.553 31.700 -0.007 0.000 1.064 1072 T N -0.225 114.365 114.554 0.060 0.000 2.910 1072 T HA 0.578 4.923 4.350 -0.009 0.000 0.293 1072 T C 0.136 174.955 174.700 0.198 0.000 1.015 1072 T CA -0.610 61.564 62.100 0.124 0.000 1.094 1072 T CB 0.290 69.265 68.868 0.177 0.000 0.968 1072 T HN 0.289 nan 8.240 nan 0.000 0.521 1073 L N 1.789 123.114 121.223 0.169 0.000 2.388 1073 L HA 0.692 5.027 4.340 -0.009 0.000 0.264 1073 L C -0.958 175.973 176.870 0.103 0.000 0.998 1073 L CA -1.438 53.507 54.840 0.176 0.000 0.817 1073 L CB 2.566 44.682 42.059 0.095 0.000 1.338 1073 L HN 0.454 nan 8.230 nan 0.000 0.414 1074 V N 2.883 122.858 119.914 0.102 0.000 2.376 1074 V HA 0.336 4.451 4.120 -0.009 0.000 0.287 1074 V C -0.180 175.926 176.094 0.021 0.000 1.015 1074 V CA -0.630 61.646 62.300 -0.040 0.000 0.834 1074 V CB 2.007 33.691 31.823 -0.231 0.000 1.001 1074 V HN 0.436 nan 8.190 nan 0.000 0.428 1075 V N 6.350 126.275 119.914 0.018 0.000 2.385 1075 V HA 0.483 4.597 4.120 -0.009 0.000 0.269 1075 V C 0.206 176.319 176.094 0.032 0.000 1.043 1075 V CA -0.226 62.098 62.300 0.040 0.000 0.906 1075 V CB 1.136 32.991 31.823 0.052 0.000 0.995 1075 V HN 0.705 nan 8.190 nan 0.000 0.467 1076 M N 3.374 122.993 119.600 0.031 0.000 2.705 1076 M HA 0.474 4.949 4.480 -0.009 0.000 0.311 1076 M C 0.156 176.474 176.300 0.030 0.000 1.214 1076 M CA -0.796 54.518 55.300 0.023 0.000 0.920 1076 M CB 1.929 34.536 32.600 0.011 0.000 1.687 1076 M HN 0.853 nan 8.290 nan 0.000 0.481 1077 E N 0.916 121.132 120.200 0.026 0.000 2.392 1077 E HA 0.304 4.649 4.350 -0.009 0.000 0.264 1077 E C -0.874 175.734 176.600 0.014 0.000 1.024 1077 E CA -0.613 55.802 56.400 0.024 0.000 0.903 1077 E CB 0.691 30.404 29.700 0.021 0.000 0.963 1077 E HN 0.443 nan 8.360 nan 0.000 0.432 1078 L N 3.558 124.789 121.223 0.014 0.000 2.416 1078 L HA 0.145 4.480 4.340 -0.009 0.000 0.272 1078 L C -0.483 176.381 176.870 -0.011 0.000 1.161 1078 L CA 0.204 55.045 54.840 0.002 0.000 0.845 1078 L CB 0.811 42.867 42.059 -0.005 0.000 1.119 1078 L HN 0.689 nan 8.230 nan 0.000 0.464 1079 M N 5.913 125.497 119.600 -0.028 0.000 2.268 1079 M HA 0.262 4.737 4.480 -0.009 0.000 0.340 1079 M C 1.129 177.377 176.300 -0.086 0.000 1.099 1079 M CA -0.272 54.996 55.300 -0.054 0.000 1.053 1079 M CB 0.390 32.965 32.600 -0.041 0.000 1.284 1079 M HN 0.850 nan 8.290 nan 0.000 0.410 1080 A N 1.299 124.033 122.820 -0.144 0.000 2.093 1080 A HA -0.177 4.138 4.320 -0.009 0.000 0.222 1080 A C 1.404 178.751 177.584 -0.395 0.000 1.162 1080 A CA 1.688 53.563 52.037 -0.270 0.000 0.655 1080 A CB -0.588 18.202 19.000 -0.349 0.000 0.805 1080 A HN 0.755 nan 8.150 nan 0.000 0.461 1081 H N -1.263 117.747 119.070 -0.100 0.000 2.542 1081 H HA 0.348 4.898 4.556 -0.010 0.000 0.283 1081 H C 1.495 176.825 175.328 0.003 0.000 1.059 1081 H CA 0.431 56.443 56.048 -0.060 0.000 1.162 1081 H CB -0.325 29.309 29.762 -0.213 0.000 1.539 1081 H HN 0.644 nan 8.280 nan 0.000 0.543 1082 G N 2.080 110.913 108.800 0.055 0.000 2.645 1082 G HA2 -0.262 3.693 3.960 -0.009 0.000 0.246 1082 G HA3 -0.262 3.693 3.960 -0.009 0.000 0.246 1082 G C -0.086 174.854 174.900 0.067 0.000 1.322 1082 G CA -0.089 45.047 45.100 0.061 0.000 0.898 1082 G HN 0.507 nan 8.290 nan 0.000 0.573 1083 D N 0.131 120.574 120.400 0.072 0.000 2.399 1083 D HA 0.196 4.831 4.640 -0.009 0.000 0.241 1083 D C 1.719 178.093 176.300 0.123 0.000 1.133 1083 D CA -0.010 54.033 54.000 0.072 0.000 0.890 1083 D CB 1.375 42.209 40.800 0.056 0.000 1.201 1083 D HN 0.581 nan 8.370 nan 0.000 0.432 1084 L N 2.524 123.816 121.223 0.116 0.000 2.012 1084 L HA -0.212 4.122 4.340 -0.009 0.000 0.210 1084 L C 2.531 179.521 176.870 0.199 0.000 1.073 1084 L CA 1.963 56.906 54.840 0.172 0.000 0.748 1084 L CB -0.971 41.170 42.059 0.136 0.000 0.891 1084 L HN 0.675 nan 8.230 nan 0.000 0.431 1085 K N -0.906 119.583 120.400 0.150 0.000 2.001 1085 K HA -0.205 4.110 4.320 -0.009 0.000 0.214 1085 K C 2.049 178.724 176.600 0.125 0.000 1.050 1085 K CA 2.109 58.480 56.287 0.140 0.000 0.934 1085 K CB -0.318 32.259 32.500 0.129 0.000 0.718 1085 K HN 0.408 nan 8.250 nan 0.000 0.443 1086 S N -0.008 115.767 115.700 0.124 0.000 2.370 1086 S HA -0.198 4.267 4.470 -0.009 0.000 0.226 1086 S C 1.669 176.350 174.600 0.135 0.000 1.033 1086 S CA 1.503 59.770 58.200 0.113 0.000 1.011 1086 S CB -0.569 62.698 63.200 0.110 0.000 0.852 1086 S HN 0.461 nan 8.310 nan 0.000 0.457 1087 Y N 2.155 122.495 120.300 0.066 0.000 2.181 1087 Y HA -0.086 4.460 4.550 -0.007 0.000 0.288 1087 Y C 1.877 177.802 175.900 0.040 0.000 1.146 1087 Y CA 1.183 59.324 58.100 0.068 0.000 1.164 1087 Y CB -0.517 37.995 38.460 0.085 0.000 0.982 1087 Y HN 0.143 nan 8.280 nan 0.000 0.515 1088 L N -0.351 120.862 121.223 -0.016 0.000 2.046 1088 L HA -0.233 4.102 4.340 -0.009 0.000 0.208 1088 L C 2.483 179.272 176.870 -0.136 0.000 1.077 1088 L CA 1.648 56.418 54.840 -0.116 0.000 0.747 1088 L CB -0.429 41.634 42.059 0.008 0.000 0.896 1088 L HN 0.059 nan 8.230 nan 0.000 0.432 1089 R N -0.312 120.153 120.500 -0.058 0.000 2.237 1089 R HA -0.092 4.242 4.340 -0.009 0.000 0.219 1089 R C 2.428 178.684 176.300 -0.073 0.000 1.080 1089 R CA 1.150 57.221 56.100 -0.049 0.000 0.995 1089 R CB -0.195 30.106 30.300 0.001 0.000 0.875 1089 R HN 0.438 nan 8.270 nan 0.000 0.462 1090 S N -0.393 115.241 115.700 -0.109 0.000 2.527 1090 S HA 0.026 4.491 4.470 -0.009 0.000 0.222 1090 S C 1.452 175.962 174.600 -0.151 0.000 0.985 1090 S CA 0.451 58.590 58.200 -0.101 0.000 0.921 1090 S CB 0.076 63.233 63.200 -0.073 0.000 0.772 1090 S HN 0.241 nan 8.310 nan 0.000 0.529 1091 L N 1.044 122.134 121.223 -0.221 0.000 2.629 1091 L HA 0.296 4.631 4.340 -0.009 0.000 0.230 1091 L C 0.489 177.275 176.870 -0.139 0.000 1.151 1091 L CA -0.263 54.451 54.840 -0.211 0.000 0.924 1091 L CB -0.032 41.846 42.059 -0.300 0.000 1.137 1091 L HN 0.128 nan 8.230 nan 0.000 0.457 1092 R N 0.321 120.756 120.500 -0.108 0.000 2.340 1092 R HA 0.167 4.501 4.340 -0.009 0.000 0.300 1092 R C -1.574 174.688 176.300 -0.064 0.000 1.069 1092 R CA -1.741 54.310 56.100 -0.082 0.000 0.984 1092 R CB 0.223 30.484 30.300 -0.065 0.000 1.003 1092 R HN -0.184 nan 8.270 nan 0.000 0.459 1093 P HA -0.265 nan 4.420 nan 0.000 0.218 1093 P C 1.063 178.343 177.300 -0.034 0.000 1.154 1093 P CA 1.988 65.061 63.100 -0.045 0.000 0.872 1093 P CB 0.203 31.878 31.700 -0.042 0.000 0.790 1094 E N -1.063 119.118 120.200 -0.031 0.000 2.445 1094 E HA 0.373 4.718 4.350 -0.009 0.000 0.189 1094 E C 0.891 177.480 176.600 -0.019 0.000 1.069 1094 E CA 0.306 56.693 56.400 -0.022 0.000 0.871 1094 E CB -1.046 28.643 29.700 -0.018 0.000 0.991 1094 E HN 0.367 nan 8.360 nan 0.000 0.481 1095 A N 0.486 123.290 122.820 -0.026 0.000 2.451 1095 A HA 0.510 4.825 4.320 -0.009 0.000 0.266 1095 A C 1.411 178.988 177.584 -0.012 0.000 1.119 1095 A CA 0.514 52.538 52.037 -0.022 0.000 0.786 1095 A CB -0.309 18.669 19.000 -0.036 0.000 1.061 1095 A HN 0.656 nan 8.150 nan 0.000 0.503 1096 E N 1.849 122.047 120.200 -0.004 0.000 2.515 1096 E HA -0.131 4.214 4.350 -0.009 0.000 0.201 1096 E C 0.553 177.157 176.600 0.007 0.000 1.071 1096 E CA 1.195 57.596 56.400 0.002 0.000 0.880 1096 E CB -1.086 28.617 29.700 0.006 0.000 0.828 1096 E HN 0.998 nan 8.360 nan 0.000 0.540 1097 N N -1.385 117.318 118.700 0.005 0.000 2.466 1097 N HA 0.080 4.815 4.740 -0.009 0.000 0.272 1097 N C -0.221 175.294 175.510 0.008 0.000 1.455 1097 N CA -0.557 52.502 53.050 0.015 0.000 0.875 1097 N CB -0.014 38.489 38.487 0.027 0.000 1.372 1097 N HN 0.076 nan 8.380 nan 0.000 0.492 1098 N N 2.822 121.518 118.700 -0.007 0.000 2.414 1098 N HA 0.019 4.754 4.740 -0.009 0.000 0.268 1098 N C -0.901 174.607 175.510 -0.003 0.000 1.286 1098 N CA -1.178 51.858 53.050 -0.023 0.000 0.896 1098 N CB 0.832 39.302 38.487 -0.028 0.000 1.093 1098 N HN 0.224 nan 8.380 nan 0.000 0.480 1099 P HA 0.031 nan 4.420 nan 0.000 0.231 1099 P C 0.421 177.738 177.300 0.028 0.000 1.158 1099 P CA 1.021 64.145 63.100 0.040 0.000 0.763 1099 P CB 0.079 31.818 31.700 0.065 0.000 0.805 1100 G N -0.586 108.213 108.800 -0.001 0.000 2.159 1100 G HA2 -0.198 3.756 3.960 -0.009 0.000 0.227 1100 G HA3 -0.198 3.756 3.960 -0.009 0.000 0.227 1100 G C 0.046 174.936 174.900 -0.018 0.000 0.986 1100 G CA -0.368 44.730 45.100 -0.003 0.000 0.651 1100 G HN 0.371 nan 8.290 nan 0.000 0.523 1101 R N 0.642 121.119 120.500 -0.038 0.000 2.873 1101 R HA 0.730 5.065 4.340 -0.009 0.000 0.264 1101 R C -2.064 174.190 176.300 -0.077 0.000 1.026 1101 R CA -1.574 54.491 56.100 -0.059 0.000 1.002 1101 R CB 1.155 31.404 30.300 -0.085 0.000 1.174 1101 R HN 0.183 nan 8.270 nan 0.000 0.488 1102 P HA 0.214 nan 4.420 nan 0.000 0.276 1102 P C -2.397 174.842 177.300 -0.102 0.000 1.261 1102 P CA -1.129 61.923 63.100 -0.079 0.000 0.800 1102 P CB -0.063 31.598 31.700 -0.066 0.000 1.066 1103 P HA 0.096 nan 4.420 nan 0.000 0.271 1103 P C -2.222 175.015 177.300 -0.105 0.000 1.238 1103 P CA -0.879 62.151 63.100 -0.117 0.000 0.794 1103 P CB -1.374 30.263 31.700 -0.105 0.000 0.959 1104 P HA -0.006 nan 4.420 nan 0.000 0.266 1104 P C 0.294 177.553 177.300 -0.068 0.000 1.195 1104 P CA 0.350 63.406 63.100 -0.074 0.000 0.768 1104 P CB 0.051 31.726 31.700 -0.041 0.000 0.838 1105 T N 0.152 114.668 114.554 -0.062 0.000 2.816 1105 T HA 0.079 4.424 4.350 -0.009 0.000 0.282 1105 T C 1.270 175.941 174.700 -0.050 0.000 0.993 1105 T CA -0.696 61.371 62.100 -0.055 0.000 0.994 1105 T CB 0.356 69.195 68.868 -0.048 0.000 1.025 1105 T HN 0.197 nan 8.240 nan 0.000 0.529 1106 L N 0.630 121.824 121.223 -0.049 0.000 2.042 1106 L HA -0.045 4.289 4.340 -0.009 0.000 0.210 1106 L C 2.849 179.693 176.870 -0.043 0.000 1.076 1106 L CA 2.075 56.886 54.840 -0.049 0.000 0.749 1106 L CB -1.303 40.728 42.059 -0.047 0.000 0.893 1106 L HN 0.977 nan 8.230 nan 0.000 0.432 1107 Q N -0.489 119.289 119.800 -0.037 0.000 2.050 1107 Q HA -0.253 4.082 4.340 -0.009 0.000 0.202 1107 Q C 2.009 177.996 176.000 -0.022 0.000 0.980 1107 Q CA 2.241 58.026 55.803 -0.029 0.000 0.840 1107 Q CB -0.161 28.564 28.738 -0.022 0.000 0.898 1107 Q HN 0.696 nan 8.270 nan 0.000 0.424 1108 E N -0.122 120.065 120.200 -0.021 0.000 2.150 1108 E HA -0.160 4.184 4.350 -0.009 0.000 0.193 1108 E C 2.071 178.667 176.600 -0.007 0.000 0.985 1108 E CA 1.151 57.545 56.400 -0.010 0.000 0.814 1108 E CB -0.056 29.630 29.700 -0.025 0.000 0.752 1108 E HN 0.481 nan 8.360 nan 0.000 0.466 1109 M N 0.284 119.870 119.600 -0.023 0.000 2.175 1109 M HA -0.122 4.353 4.480 -0.009 0.000 0.264 1109 M C 2.118 178.401 176.300 -0.029 0.000 1.063 1109 M CA 0.934 56.218 55.300 -0.027 0.000 1.119 1109 M CB -0.050 32.520 32.600 -0.050 0.000 1.377 1109 M HN 0.126 nan 8.290 nan 0.000 0.415 1110 I N 0.191 120.738 120.570 -0.039 0.000 2.252 1110 I HA -0.239 3.926 4.170 -0.009 0.000 0.245 1110 I C 2.450 178.534 176.117 -0.056 0.000 1.102 1110 I CA 1.514 62.784 61.300 -0.050 0.000 1.385 1110 I CB -1.244 36.718 38.000 -0.064 0.000 1.064 1110 I HN 0.335 nan 8.210 nan 0.000 0.414 1111 Q N 1.026 120.800 119.800 -0.042 0.000 2.050 1111 Q HA -0.169 4.166 4.340 -0.009 0.000 0.202 1111 Q C 2.282 178.277 176.000 -0.008 0.000 0.980 1111 Q CA 1.827 57.608 55.803 -0.036 0.000 0.840 1111 Q CB -0.212 28.539 28.738 0.021 0.000 0.898 1111 Q HN 0.398 nan 8.270 nan 0.000 0.424 1112 M N -0.692 118.918 119.600 0.017 0.000 2.086 1112 M HA -0.175 4.300 4.480 -0.009 0.000 0.261 1112 M C 2.182 178.523 176.300 0.069 0.000 1.067 1112 M CA 1.558 56.883 55.300 0.042 0.000 1.116 1112 M CB -0.519 32.111 32.600 0.050 0.000 1.348 1112 M HN 0.366 nan 8.290 nan 0.000 0.407 1113 A N 0.585 123.446 122.820 0.069 0.000 1.873 1113 A HA -0.171 4.144 4.320 -0.009 0.000 0.218 1113 A C 2.374 180.088 177.584 0.215 0.000 1.193 1113 A CA 2.341 54.486 52.037 0.179 0.000 0.629 1113 A CB -1.177 17.890 19.000 0.111 0.000 0.826 1113 A HN 0.526 nan 8.150 nan 0.000 0.447 1114 A N -0.293 122.554 122.820 0.044 0.000 1.908 1114 A HA -0.221 4.094 4.320 -0.009 0.000 0.218 1114 A C 1.927 179.533 177.584 0.037 0.000 1.181 1114 A CA 1.825 53.839 52.037 -0.039 0.000 0.627 1114 A CB -0.648 18.154 19.000 -0.330 0.000 0.818 1114 A HN 0.683 nan 8.150 nan 0.000 0.445 1115 E N -0.350 119.832 120.200 -0.030 0.000 2.077 1115 E HA -0.148 4.196 4.350 -0.009 0.000 0.193 1115 E C 1.927 178.448 176.600 -0.131 0.000 0.989 1115 E CA 1.274 57.495 56.400 -0.298 0.000 0.800 1115 E CB -0.330 29.220 29.700 -0.251 0.000 0.746 1115 E HN 0.715 nan 8.360 nan 0.000 0.452 1116 I N 1.268 121.864 120.570 0.045 0.000 2.226 1116 I HA -0.245 3.920 4.170 -0.009 0.000 0.245 1116 I C 2.579 178.725 176.117 0.048 0.000 1.100 1116 I CA 0.938 62.308 61.300 0.116 0.000 1.374 1116 I CB -0.320 37.861 38.000 0.301 0.000 1.057 1116 I HN 0.073 nan 8.210 nan 0.000 0.413 1117 A N 0.294 123.153 122.820 0.064 0.000 1.930 1117 A HA -0.274 4.041 4.320 -0.009 0.000 0.217 1117 A C 1.969 179.579 177.584 0.044 0.000 1.175 1117 A CA 2.190 54.199 52.037 -0.046 0.000 0.627 1117 A CB -0.654 18.308 19.000 -0.062 0.000 0.815 1117 A HN 0.431 nan 8.150 nan 0.000 0.443 1118 D N -0.667 119.814 120.400 0.134 0.000 2.097 1118 D HA -0.041 4.594 4.640 -0.009 0.000 0.195 1118 D C 2.013 178.452 176.300 0.232 0.000 0.989 1118 D CA 1.685 55.864 54.000 0.297 0.000 0.827 1118 D CB -0.398 40.661 40.800 0.432 0.000 0.966 1118 D HN 0.293 nan 8.370 nan 0.000 0.456 1119 G N 0.023 108.894 108.800 0.119 0.000 2.418 1119 G HA2 -0.226 3.729 3.960 -0.009 0.000 0.217 1119 G HA3 -0.226 3.729 3.960 -0.009 0.000 0.217 1119 G C 1.532 176.366 174.900 -0.110 0.000 1.158 1119 G CA 0.763 45.882 45.100 0.031 0.000 0.771 1119 G HN 0.165 nan 8.290 nan 0.000 0.545 1120 M N 1.250 120.670 119.600 -0.300 0.000 2.117 1120 M HA 0.044 4.519 4.480 -0.009 0.000 0.262 1120 M C 3.014 179.042 176.300 -0.454 0.000 1.065 1120 M CA 1.239 56.149 55.300 -0.650 0.000 1.114 1120 M CB -1.303 30.259 32.600 -1.731 0.000 1.361 1120 M HN 0.320 nan 8.290 nan 0.000 0.408 1121 A N -0.925 121.792 122.820 -0.171 0.000 1.933 1121 A HA -0.230 4.085 4.320 -0.009 0.000 0.218 1121 A C 2.155 179.687 177.584 -0.088 0.000 1.175 1121 A CA 1.498 53.614 52.037 0.133 0.000 0.628 1121 A CB -1.138 18.131 19.000 0.449 0.000 0.814 1121 A HN 0.516 nan 8.150 nan 0.000 0.444 1122 Y N 0.510 120.525 120.300 -0.476 0.000 2.145 1122 Y HA -0.164 4.383 4.550 -0.006 0.000 0.286 1122 Y C 1.980 177.521 175.900 -0.598 0.000 1.145 1122 Y CA 1.895 59.387 58.100 -1.014 0.000 1.148 1122 Y CB -0.306 37.693 38.460 -0.768 0.000 0.981 1122 Y HN 0.222 nan 8.280 nan 0.000 0.507 1123 L N 0.378 121.388 121.223 -0.355 0.000 2.017 1123 L HA -0.279 4.056 4.340 -0.009 0.000 0.208 1123 L C 2.563 179.358 176.870 -0.125 0.000 1.073 1123 L CA 1.887 56.537 54.840 -0.317 0.000 0.745 1123 L CB -0.827 41.130 42.059 -0.170 0.000 0.894 1123 L HN 0.405 nan 8.230 nan 0.000 0.432 1124 N N 0.448 119.095 118.700 -0.089 0.000 2.120 1124 N HA -0.189 4.545 4.740 -0.009 0.000 0.188 1124 N C 1.853 177.352 175.510 -0.019 0.000 1.024 1124 N CA 1.317 54.380 53.050 0.021 0.000 0.852 1124 N CB 0.121 38.675 38.487 0.110 0.000 1.003 1124 N HN 0.316 nan 8.380 nan 0.000 0.424 1125 A N 1.089 123.841 122.820 -0.113 0.000 2.019 1125 A HA -0.062 4.252 4.320 -0.009 0.000 0.219 1125 A C 1.905 179.406 177.584 -0.139 0.000 1.164 1125 A CA 1.023 53.002 52.037 -0.096 0.000 0.644 1125 A CB -0.129 18.799 19.000 -0.120 0.000 0.805 1125 A HN 0.166 nan 8.150 nan 0.000 0.449 1126 K N -1.023 119.254 120.400 -0.205 0.000 2.487 1126 K HA 0.093 4.408 4.320 -0.009 0.000 0.192 1126 K C -0.071 176.577 176.600 0.080 0.000 1.027 1126 K CA 0.329 56.595 56.287 -0.034 0.000 1.054 1126 K CB 0.179 32.661 32.500 -0.029 0.000 0.824 1126 K HN 0.394 nan 8.250 nan 0.000 0.510 1127 K N -0.811 119.578 120.400 -0.018 0.000 3.379 1127 K HA -0.136 4.179 4.320 -0.009 0.000 0.300 1127 K C -0.907 175.526 176.600 -0.280 0.000 1.302 1127 K CA 0.419 56.617 56.287 -0.148 0.000 0.877 1127 K CB -1.952 30.403 32.500 -0.242 0.000 1.343 1127 K HN 0.027 nan 8.250 nan 0.000 0.488 1128 F N -0.225 119.704 119.950 -0.035 0.000 2.436 1128 F HA 0.475 4.997 4.527 -0.008 0.000 0.340 1128 F C 0.579 176.410 175.800 0.051 0.000 1.113 1128 F CA -1.110 56.898 58.000 0.013 0.000 1.022 1128 F CB 1.436 40.456 39.000 0.034 0.000 1.128 1128 F HN -0.304 nan 8.300 nan 0.000 0.466 1129 V N 4.013 124.064 119.914 0.230 0.000 2.370 1129 V HA 0.124 4.238 4.120 -0.009 0.000 0.283 1129 V C 1.078 177.328 176.094 0.260 0.000 1.023 1129 V CA -0.564 61.875 62.300 0.232 0.000 0.857 1129 V CB 1.030 32.970 31.823 0.196 0.000 0.985 1129 V HN 0.848 nan 8.190 nan 0.000 0.443 1130 H N 5.058 124.240 119.070 0.187 0.000 2.293 1130 H HA -0.069 4.482 4.556 -0.009 0.000 0.300 1130 H C 1.639 177.037 175.328 0.116 0.000 1.082 1130 H CA 2.346 58.484 56.048 0.150 0.000 1.308 1130 H CB 0.345 30.172 29.762 0.107 0.000 1.375 1130 H HN 0.727 nan 8.280 nan 0.000 0.495 1131 R N -1.054 119.666 120.500 0.366 0.000 3.785 1131 R HA -0.177 4.157 4.340 -0.009 0.000 0.476 1131 R C -0.305 176.175 176.300 0.300 0.000 0.905 1131 R CA 1.281 57.529 56.100 0.248 0.000 1.412 1131 R CB -1.357 28.844 30.300 -0.164 0.000 2.077 1131 R HN 0.344 nan 8.270 nan 0.000 0.504 1132 D N 0.138 120.841 120.400 0.505 0.000 2.914 1132 D HA 0.130 4.765 4.640 -0.009 0.000 0.349 1132 D C -1.044 175.349 176.300 0.155 0.000 1.540 1132 D CA -0.390 53.796 54.000 0.311 0.000 0.778 1132 D CB 0.340 41.249 40.800 0.183 0.000 1.213 1132 D HN 0.030 nan 8.370 nan 0.000 0.451 1133 L N 1.640 122.881 121.223 0.030 0.000 2.410 1133 L HA 0.617 4.952 4.340 -0.009 0.000 0.273 1133 L C -0.406 176.488 176.870 0.039 0.000 1.144 1133 L CA 0.335 55.072 54.840 -0.171 0.000 0.863 1133 L CB 0.342 42.392 42.059 -0.014 0.000 1.140 1133 L HN 0.196 nan 8.230 nan 0.000 0.463 1134 A N 3.885 126.680 122.820 -0.042 0.000 2.586 1134 A HA 0.690 5.005 4.320 -0.009 0.000 0.291 1134 A C 0.465 178.082 177.584 0.054 0.000 1.062 1134 A CA -0.155 51.863 52.037 -0.033 0.000 0.666 1134 A CB 0.222 18.774 19.000 -0.747 0.000 1.281 1134 A HN 1.042 nan 8.150 nan 0.000 0.421 1135 A N 0.557 123.490 122.820 0.187 0.000 1.940 1135 A HA -0.150 4.165 4.320 -0.009 0.000 0.219 1135 A C 1.967 179.598 177.584 0.078 0.000 1.176 1135 A CA 2.131 54.261 52.037 0.155 0.000 0.631 1135 A CB -0.688 18.441 19.000 0.215 0.000 0.814 1135 A HN 1.143 nan 8.150 nan 0.000 0.446 1136 R N -0.694 119.818 120.500 0.020 0.000 2.159 1136 R HA -0.064 4.270 4.340 -0.009 0.000 0.237 1136 R C 0.480 176.770 176.300 -0.016 0.000 1.131 1136 R CA 1.626 57.721 56.100 -0.009 0.000 0.982 1136 R CB -0.513 29.744 30.300 -0.072 0.000 0.868 1136 R HN 0.343 nan 8.270 nan 0.000 0.453 1137 N N -0.005 118.676 118.700 -0.033 0.000 2.276 1137 N HA 0.115 4.849 4.740 -0.009 0.000 0.212 1137 N C -0.854 174.661 175.510 0.009 0.000 1.127 1137 N CA 0.001 53.046 53.050 -0.008 0.000 0.834 1137 N CB 0.428 38.920 38.487 0.008 0.000 1.014 1137 N HN 0.171 nan 8.380 nan 0.000 0.491 1138 C N 0.748 120.061 119.300 0.021 0.000 2.529 1138 C HA 0.624 5.079 4.460 -0.009 0.000 0.329 1138 C C 0.216 175.225 174.990 0.031 0.000 1.194 1138 C CA -0.824 58.212 59.018 0.030 0.000 1.779 1138 C CB 1.429 29.201 27.740 0.053 0.000 2.322 1138 C HN 0.195 nan 8.230 nan 0.000 0.500 1139 M N 1.654 121.262 119.600 0.015 0.000 2.690 1139 M HA 0.642 5.117 4.480 -0.009 0.000 0.302 1139 M C -1.283 175.000 176.300 -0.027 0.000 1.234 1139 M CA -0.701 54.600 55.300 0.001 0.000 0.853 1139 M CB 1.803 34.397 32.600 -0.009 0.000 1.748 1139 M HN 0.266 nan 8.290 nan 0.000 0.469 1140 V N 1.134 121.015 119.914 -0.054 0.000 2.444 1140 V HA 0.648 4.763 4.120 -0.009 0.000 0.294 1140 V C 0.208 176.228 176.094 -0.123 0.000 1.022 1140 V CA -0.811 61.415 62.300 -0.123 0.000 0.850 1140 V CB 1.196 32.849 31.823 -0.284 0.000 0.992 1140 V HN 1.024 nan 8.190 nan 0.000 0.426 1141 A N 2.748 125.468 122.820 -0.166 0.000 2.267 1141 A HA 0.444 4.759 4.320 -0.009 0.000 0.271 1141 A C 1.262 178.663 177.584 -0.305 0.000 1.131 1141 A CA 0.602 52.507 52.037 -0.219 0.000 0.818 1141 A CB -0.048 18.785 19.000 -0.280 0.000 1.118 1141 A HN 1.240 nan 8.150 nan 0.000 0.501 1142 H N -0.868 118.054 119.070 -0.247 0.000 2.422 1142 H HA -0.111 4.438 4.556 -0.012 0.000 0.298 1142 H C 0.719 175.811 175.328 -0.394 0.000 1.098 1142 H CA 1.651 57.504 56.048 -0.327 0.000 1.315 1142 H CB -0.178 29.456 29.762 -0.213 0.000 1.382 1142 H HN 0.599 nan 8.280 nan 0.000 0.523 1143 D N -0.494 119.446 120.400 -0.767 0.000 2.358 1143 D HA -0.070 4.565 4.640 -0.009 0.000 0.224 1143 D C -0.006 176.212 176.300 -0.138 0.000 1.123 1143 D CA -0.578 53.212 54.000 -0.350 0.000 0.833 1143 D CB -0.886 39.743 40.800 -0.284 0.000 0.946 1143 D HN 0.554 nan 8.370 nan 0.000 0.505 1144 F N -0.995 118.893 119.950 -0.103 0.000 2.840 1144 F HA -0.237 4.283 4.527 -0.011 0.000 0.310 1144 F C 0.279 176.001 175.800 -0.129 0.000 0.688 1144 F CA 0.734 58.643 58.000 -0.150 0.000 1.286 1144 F CB -2.606 36.317 39.000 -0.128 0.000 1.612 1144 F HN -0.112 nan 8.300 nan 0.000 0.335 1145 T N 1.825 116.355 114.554 -0.040 0.000 2.870 1145 T HA 0.459 4.803 4.350 -0.009 0.000 0.300 1145 T C 0.485 175.168 174.700 -0.028 0.000 0.989 1145 T CA -0.315 61.785 62.100 -0.000 0.000 1.139 1145 T CB 1.454 70.309 68.868 -0.020 0.000 0.920 1145 T HN 0.039 nan 8.240 nan 0.000 0.537 1146 V N 5.042 124.964 119.914 0.014 0.000 2.481 1146 V HA 0.447 4.562 4.120 -0.009 0.000 0.286 1146 V C 0.246 176.349 176.094 0.016 0.000 1.042 1146 V CA -0.505 61.797 62.300 0.004 0.000 0.928 1146 V CB 1.157 32.998 31.823 0.029 0.000 0.986 1146 V HN 0.777 nan 8.190 nan 0.000 0.462 1147 K N 4.083 124.483 120.400 -0.000 0.000 2.477 1147 K HA 0.603 4.917 4.320 -0.009 0.000 0.255 1147 K C -1.329 175.274 176.600 0.005 0.000 0.952 1147 K CA -1.000 55.290 56.287 0.005 0.000 0.826 1147 K CB 2.417 34.890 32.500 -0.044 0.000 1.331 1147 K HN 0.328 nan 8.250 nan 0.000 0.437 1148 I N 2.328 122.900 120.570 0.004 0.000 2.556 1148 I HA -0.014 4.151 4.170 -0.009 0.000 0.284 1148 I C 1.645 177.770 176.117 0.014 0.000 1.114 1148 I CA 0.561 61.864 61.300 0.004 0.000 1.418 1148 I CB 0.414 38.410 38.000 -0.007 0.000 1.394 1148 I HN 0.988 nan 8.210 nan 0.000 0.552 1149 G N 6.190 115.008 108.800 0.029 0.000 2.480 1149 G HA2 -0.150 3.805 3.960 -0.009 0.000 0.216 1149 G HA3 -0.150 3.805 3.960 -0.009 0.000 0.216 1149 G C 0.181 175.079 174.900 -0.002 0.000 1.200 1149 G CA 0.998 46.107 45.100 0.015 0.000 0.782 1149 G HN 0.765 nan 8.290 nan 0.000 0.554 1150 D N -2.221 118.177 120.400 -0.003 0.000 2.812 1150 D HA 0.359 4.994 4.640 -0.009 0.000 0.318 1150 D C 0.554 176.786 176.300 -0.112 0.000 1.234 1150 D CA -0.806 53.124 54.000 -0.117 0.000 0.989 1150 D CB -0.191 40.403 40.800 -0.343 0.000 1.442 1150 D HN 0.128 nan 8.370 nan 0.000 0.537 1151 F N -1.160 118.750 119.950 -0.066 0.000 2.816 1151 F HA 0.595 5.116 4.527 -0.010 0.000 0.302 1151 F C 0.888 176.528 175.800 -0.266 0.000 1.178 1151 F CA 0.336 58.230 58.000 -0.176 0.000 1.421 1151 F CB -0.469 38.352 39.000 -0.300 0.000 1.114 1151 F HN 0.731 nan 8.300 nan 0.000 0.573 1152 G N 0.501 108.877 108.800 -0.708 0.000 2.371 1152 G HA2 -0.025 3.929 3.960 -0.009 0.000 0.663 1152 G HA3 -0.025 3.929 3.960 -0.009 0.000 0.663 1152 G C -1.342 173.229 174.900 -0.549 0.000 1.311 1152 G CA -0.659 43.831 45.100 -1.018 0.000 0.985 1152 G HN 0.432 nan 8.290 nan 0.000 0.566 1153 M N 2.007 121.398 119.600 -0.349 0.000 2.184 1153 M HA 0.488 4.963 4.480 -0.009 0.000 0.351 1153 M C 1.281 177.525 176.300 -0.094 0.000 1.395 1153 M CA 0.039 55.229 55.300 -0.183 0.000 1.117 1153 M CB 0.319 32.846 32.600 -0.123 0.000 1.708 1153 M HN 0.999 nan 8.290 nan 0.000 0.468 1172 P HA 0.243 nan 4.420 nan 0.000 0.262 1172 P C 1.288 178.811 177.300 0.372 0.000 1.647 1172 P CA 0.802 64.045 63.100 0.237 0.000 0.865 1172 P CB 0.094 31.896 31.700 0.170 0.000 1.834 1173 V N 1.685 121.758 119.914 0.265 0.000 2.252 1173 V HA -0.308 3.807 4.120 -0.009 0.000 0.255 1173 V C 2.536 178.751 176.094 0.203 0.000 1.071 1173 V CA 2.145 64.555 62.300 0.184 0.000 1.050 1173 V CB -0.889 30.997 31.823 0.105 0.000 0.654 1173 V HN 0.353 nan 8.190 nan 0.000 0.448 1174 R N -1.649 119.035 120.500 0.308 0.000 2.328 1174 R HA -0.111 4.224 4.340 -0.009 0.000 0.207 1174 R C 1.715 178.080 176.300 0.107 0.000 1.056 1174 R CA 1.084 57.280 56.100 0.161 0.000 1.016 1174 R CB -0.123 30.197 30.300 0.033 0.000 0.872 1174 R HN 0.618 nan 8.270 nan 0.000 0.471 1175 W N -0.507 120.937 121.300 0.239 0.000 2.870 1175 W HA 0.289 4.943 4.660 -0.009 0.000 0.358 1175 W C -0.018 176.708 176.519 0.343 0.000 1.043 1175 W CA -0.524 57.013 57.345 0.320 0.000 1.692 1175 W CB 0.367 29.987 29.460 0.268 0.000 1.100 1175 W HN 0.003 nan 8.180 nan 0.000 0.557 1176 M N 0.631 120.434 119.600 0.337 0.000 2.274 1176 M HA 0.393 4.868 4.480 -0.009 0.000 0.344 1176 M C 0.629 176.632 176.300 -0.496 0.000 1.161 1176 M CA -0.130 55.200 55.300 0.051 0.000 1.126 1176 M CB 1.144 33.755 32.600 0.019 0.000 1.522 1176 M HN -0.255 nan 8.290 nan 0.000 0.461 1177 A N 4.120 126.496 122.820 -0.740 0.000 2.386 1177 A HA 0.371 4.686 4.320 -0.009 0.000 0.248 1177 A C -1.535 175.446 177.584 -1.005 0.000 1.082 1177 A CA -1.337 49.861 52.037 -1.399 0.000 0.789 1177 A CB -0.379 18.208 19.000 -0.688 0.000 1.025 1177 A HN 0.690 nan 8.150 nan 0.000 0.490 1178 P HA -0.264 nan 4.420 nan 0.000 0.216 1178 P C 1.036 178.020 177.300 -0.527 0.000 1.153 1178 P CA 1.886 64.564 63.100 -0.703 0.000 0.858 1178 P CB 0.007 31.239 31.700 -0.779 0.000 0.789 1179 E N 0.160 120.028 120.200 -0.553 0.000 2.204 1179 E HA -0.089 4.256 4.350 -0.009 0.000 0.194 1179 E C 1.804 178.180 176.600 -0.373 0.000 0.989 1179 E CA 1.126 57.292 56.400 -0.390 0.000 0.824 1179 E CB -0.974 28.524 29.700 -0.337 0.000 0.756 1179 E HN 0.185 nan 8.360 nan 0.000 0.477 1180 S N 1.128 116.535 115.700 -0.488 0.000 2.371 1180 S HA 0.055 4.519 4.470 -0.009 0.000 0.224 1180 S C 2.126 176.478 174.600 -0.414 0.000 1.029 1180 S CA 0.664 58.480 58.200 -0.640 0.000 0.978 1180 S CB -0.200 62.461 63.200 -0.899 0.000 0.833 1180 S HN 0.195 nan 8.310 nan 0.000 0.466 1181 L N 1.237 122.260 121.223 -0.334 0.000 2.083 1181 L HA -0.111 4.224 4.340 -0.009 0.000 0.209 1181 L C 2.508 179.286 176.870 -0.153 0.000 1.083 1181 L CA 1.265 55.983 54.840 -0.204 0.000 0.752 1181 L CB -0.354 41.581 42.059 -0.207 0.000 0.899 1181 L HN 0.266 nan 8.230 nan 0.000 0.433 1182 K N 0.066 120.359 120.400 -0.178 0.000 1.992 1182 K HA -0.120 4.195 4.320 -0.009 0.000 0.210 1182 K C 1.333 177.876 176.600 -0.095 0.000 1.036 1182 K CA 1.538 57.755 56.287 -0.117 0.000 0.946 1182 K CB 0.102 32.535 32.500 -0.112 0.000 0.742 1182 K HN 0.178 nan 8.250 nan 0.000 0.442 1183 D N -0.801 119.529 120.400 -0.117 0.000 2.340 1183 D HA 0.069 4.704 4.640 -0.009 0.000 0.220 1183 D C 0.637 176.894 176.300 -0.072 0.000 1.039 1183 D CA 0.870 54.822 54.000 -0.080 0.000 0.866 1183 D CB 0.647 41.401 40.800 -0.077 0.000 0.913 1183 D HN 0.625 nan 8.370 nan 0.000 0.523 1184 G N 1.731 110.457 108.800 -0.123 0.000 2.198 1184 G HA2 -0.256 3.698 3.960 -0.009 0.000 0.260 1184 G HA3 -0.256 3.698 3.960 -0.009 0.000 0.260 1184 G C 0.489 175.352 174.900 -0.063 0.000 1.025 1184 G CA 0.591 45.650 45.100 -0.069 0.000 0.769 1184 G HN 0.435 nan 8.290 nan 0.000 0.507 1185 V N -2.368 117.416 119.914 -0.216 0.000 2.439 1185 V HA 0.875 4.990 4.120 -0.009 0.000 0.282 1185 V C -0.098 175.817 176.094 -0.297 0.000 1.039 1185 V CA -1.532 60.701 62.300 -0.111 0.000 0.913 1185 V CB 1.114 32.886 31.823 -0.085 0.000 0.983 1185 V HN 0.307 nan 8.190 nan 0.000 0.460 1186 F N 3.671 123.633 119.950 0.019 0.000 2.467 1186 F HA 0.805 5.327 4.527 -0.009 0.000 0.336 1186 F C 0.667 176.504 175.800 0.061 0.000 1.123 1186 F CA -0.029 57.999 58.000 0.047 0.000 0.964 1186 F CB 2.240 41.280 39.000 0.067 0.000 1.136 1186 F HN 0.948 nan 8.300 nan 0.000 0.447 1187 T N -2.406 112.277 114.554 0.215 0.000 2.804 1187 T HA 0.228 4.573 4.350 -0.009 0.000 0.290 1187 T C 0.677 175.509 174.700 0.221 0.000 1.099 1187 T CA -0.296 61.909 62.100 0.175 0.000 1.011 1187 T CB 1.470 70.399 68.868 0.102 0.000 1.291 1187 T HN 0.449 nan 8.240 nan 0.000 0.523 1188 T N 0.036 114.715 114.554 0.207 0.000 2.962 1188 T HA -0.035 4.310 4.350 -0.009 0.000 0.270 1188 T C 1.829 176.684 174.700 0.257 0.000 1.088 1188 T CA 1.964 64.235 62.100 0.285 0.000 1.127 1188 T CB -0.981 68.046 68.868 0.266 0.000 0.883 1188 T HN 0.587 nan 8.240 nan 0.000 0.493 1189 S N 1.209 117.005 115.700 0.159 0.000 2.387 1189 S HA -0.073 4.392 4.470 -0.009 0.000 0.226 1189 S C 2.361 177.067 174.600 0.177 0.000 1.026 1189 S CA 1.313 59.581 58.200 0.114 0.000 0.972 1189 S CB -0.313 62.928 63.200 0.069 0.000 0.814 1189 S HN 0.808 nan 8.310 nan 0.000 0.477 1190 S N 1.664 117.471 115.700 0.179 0.000 2.453 1190 S HA -0.040 4.425 4.470 -0.009 0.000 0.231 1190 S C 1.129 175.947 174.600 0.363 0.000 1.005 1190 S CA 0.764 59.081 58.200 0.195 0.000 0.949 1190 S CB -0.304 62.924 63.200 0.046 0.000 0.774 1190 S HN 0.268 nan 8.310 nan 0.000 0.510 1191 D N 1.166 121.804 120.400 0.398 0.000 2.224 1191 D HA 0.070 4.705 4.640 -0.009 0.000 0.205 1191 D C 1.675 178.332 176.300 0.595 0.000 0.965 1191 D CA 0.707 55.016 54.000 0.515 0.000 0.852 1191 D CB -0.290 40.841 40.800 0.552 0.000 0.947 1191 D HN 0.357 nan 8.370 nan 0.000 0.494 1192 M N -0.169 119.646 119.600 0.359 0.000 2.132 1192 M HA -0.080 4.395 4.480 -0.009 0.000 0.263 1192 M C 1.808 178.324 176.300 0.360 0.000 1.065 1192 M CA 1.122 56.497 55.300 0.126 0.000 1.122 1192 M CB -0.534 31.982 32.600 -0.141 0.000 1.365 1192 M HN 0.186 nan 8.290 nan 0.000 0.411 1193 W N 0.519 121.966 121.300 0.244 0.000 2.333 1193 W HA -0.203 4.452 4.660 -0.009 0.000 0.316 1193 W C 1.951 178.739 176.519 0.448 0.000 1.215 1193 W CA 2.149 59.702 57.345 0.347 0.000 1.278 1193 W CB -1.122 28.489 29.460 0.252 0.000 1.154 1193 W HN 0.273 nan 8.180 nan 0.000 0.486 1194 S N 0.972 117.124 115.700 0.752 0.000 2.370 1194 S HA -0.264 4.201 4.470 -0.009 0.000 0.226 1194 S C 1.569 176.505 174.600 0.560 0.000 1.033 1194 S CA 1.732 60.343 58.200 0.686 0.000 1.011 1194 S CB -1.214 62.357 63.200 0.619 0.000 0.852 1194 S HN 0.349 nan 8.310 nan 0.000 0.457 1195 F N 2.756 122.932 119.950 0.376 0.000 2.120 1195 F HA -0.109 4.412 4.527 -0.009 0.000 0.300 1195 F C 2.258 178.165 175.800 0.179 0.000 1.095 1195 F CA 1.319 59.497 58.000 0.297 0.000 1.249 1195 F CB -1.094 38.111 39.000 0.341 0.000 0.995 1195 F HN 0.204 nan 8.300 nan 0.000 0.480 1196 G N -0.105 108.688 108.800 -0.011 0.000 2.440 1196 G HA2 -0.216 3.738 3.960 -0.009 0.000 0.218 1196 G HA3 -0.216 3.738 3.960 -0.009 0.000 0.218 1196 G C 1.713 176.643 174.900 0.050 0.000 1.154 1196 G CA 1.224 46.125 45.100 -0.332 0.000 0.767 1196 G HN 0.366 nan 8.290 nan 0.000 0.552 1197 V N 0.534 120.657 119.914 0.348 0.000 2.626 1197 V HA -0.130 3.985 4.120 -0.009 0.000 0.252 1197 V C 2.951 179.242 176.094 0.330 0.000 1.067 1197 V CA 1.188 63.683 62.300 0.326 0.000 1.081 1197 V CB -0.101 31.747 31.823 0.042 0.000 0.686 1197 V HN 0.252 nan 8.190 nan 0.000 0.468 1198 V N -0.129 119.942 119.914 0.262 0.000 2.358 1198 V HA -0.217 3.898 4.120 -0.009 0.000 0.246 1198 V C 2.292 178.427 176.094 0.067 0.000 1.047 1198 V CA 1.750 64.183 62.300 0.221 0.000 1.035 1198 V CB -0.483 31.437 31.823 0.163 0.000 0.658 1198 V HN 0.442 nan 8.190 nan 0.000 0.452 1199 L N -1.502 119.647 121.223 -0.124 0.000 2.046 1199 L HA -0.212 4.123 4.340 -0.009 0.000 0.208 1199 L C 2.334 179.193 176.870 -0.020 0.000 1.077 1199 L CA 2.209 56.944 54.840 -0.175 0.000 0.747 1199 L CB -0.589 41.253 42.059 -0.361 0.000 0.896 1199 L HN 0.522 nan 8.230 nan 0.000 0.432 1200 W N 1.521 122.778 121.300 -0.072 0.000 2.335 1200 W HA -0.209 4.446 4.660 -0.009 0.000 0.311 1200 W C 2.442 178.954 176.519 -0.011 0.000 1.213 1200 W CA 1.748 59.093 57.345 0.001 0.000 1.274 1200 W CB -0.046 29.488 29.460 0.124 0.000 1.148 1200 W HN 0.082 nan 8.180 nan 0.000 0.498 1201 E N 0.105 120.475 120.200 0.284 0.000 2.085 1201 E HA -0.278 4.066 4.350 -0.009 0.000 0.194 1201 E C 2.094 178.650 176.600 -0.073 0.000 0.994 1201 E CA 2.042 58.522 56.400 0.133 0.000 0.801 1201 E CB -0.551 29.346 29.700 0.328 0.000 0.743 1201 E HN 0.393 nan 8.360 nan 0.000 0.453 1202 I N 1.034 121.582 120.570 -0.037 0.000 2.226 1202 I HA -0.243 3.922 4.170 -0.009 0.000 0.245 1202 I C 2.690 178.719 176.117 -0.146 0.000 1.100 1202 I CA 1.572 62.834 61.300 -0.063 0.000 1.374 1202 I CB -0.476 37.502 38.000 -0.038 0.000 1.057 1202 I HN 0.230 nan 8.210 nan 0.000 0.413 1203 T N -2.711 111.710 114.554 -0.222 0.000 3.055 1203 T HA -0.017 4.328 4.350 -0.009 0.000 0.265 1203 T C 1.524 176.013 174.700 -0.353 0.000 1.111 1203 T CA 0.837 62.783 62.100 -0.256 0.000 1.118 1203 T CB -0.295 68.425 68.868 -0.247 0.000 0.909 1203 T HN 0.393 nan 8.240 nan 0.000 0.501 1204 S N 1.061 116.453 115.700 -0.514 0.000 2.572 1204 S HA 0.382 4.846 4.470 -0.009 0.000 0.228 1204 S C 0.756 175.156 174.600 -0.334 0.000 0.963 1204 S CA -0.631 57.230 58.200 -0.564 0.000 0.939 1204 S CB -0.835 61.687 63.200 -1.130 0.000 0.804 1204 S HN 0.502 nan 8.310 nan 0.000 0.480 1205 L N 0.611 121.695 121.223 -0.233 0.000 3.660 1205 L HA -0.312 4.023 4.340 -0.009 0.000 0.440 1205 L C 0.924 177.738 176.870 -0.094 0.000 1.262 1205 L CA 0.124 54.878 54.840 -0.142 0.000 0.837 1205 L CB -2.458 39.521 42.059 -0.132 0.000 1.689 1205 L HN 0.792 nan 8.230 nan 0.000 0.890 1206 A N -1.053 121.726 122.820 -0.068 0.000 2.869 1206 A HA -0.207 4.108 4.320 -0.009 0.000 0.280 1206 A C 0.790 178.421 177.584 0.079 0.000 1.458 1206 A CA 1.649 53.715 52.037 0.048 0.000 0.776 1206 A CB -1.275 17.775 19.000 0.082 0.000 1.028 1206 A HN 0.703 nan 8.150 nan 0.000 0.547 1207 E N -0.643 119.557 120.200 0.000 0.000 2.391 1207 E HA 0.271 4.616 4.350 -0.009 0.000 0.255 1207 E C 0.535 177.314 176.600 0.299 0.000 1.187 1207 E CA -0.051 56.405 56.400 0.092 0.000 0.941 1207 E CB 0.297 30.005 29.700 0.014 0.000 1.010 1207 E HN 0.645 nan 8.360 nan 0.000 0.458 1208 Q N 2.689 122.641 119.800 0.253 0.000 2.293 1208 Q HA 0.128 4.463 4.340 -0.009 0.000 0.263 1208 Q C -2.271 173.808 176.000 0.131 0.000 1.002 1208 Q CA -1.623 54.314 55.803 0.224 0.000 0.910 1208 Q CB 0.795 29.628 28.738 0.159 0.000 1.185 1208 Q HN 0.051 nan 8.270 nan 0.000 0.401 1209 P HA -0.081 nan 4.420 nan 0.000 0.267 1209 P C -1.045 175.980 177.300 -0.459 0.000 1.205 1209 P CA 0.419 63.036 63.100 -0.805 0.000 0.765 1209 P CB 0.085 31.111 31.700 -1.124 0.000 0.828 1210 Y N -1.486 118.572 120.300 -0.404 0.000 4.032 1210 Y HA -0.225 4.320 4.550 -0.009 0.000 0.230 1210 Y C 0.932 176.736 175.900 -0.161 0.000 1.202 1210 Y CA 0.199 58.128 58.100 -0.285 0.000 1.878 1210 Y CB -2.732 35.557 38.460 -0.285 0.000 1.586 1210 Y HN 0.377 nan 8.280 nan 0.000 0.673 1211 Q N 1.323 121.118 119.800 -0.009 0.000 2.263 1211 Q HA 0.367 4.702 4.340 -0.009 0.000 0.289 1211 Q C 1.246 177.247 176.000 0.002 0.000 1.061 1211 Q CA 1.850 57.669 55.803 0.025 0.000 0.927 1211 Q CB 0.635 29.403 28.738 0.049 0.000 1.154 1211 Q HN 0.725 nan 8.270 nan 0.000 0.378 1212 G N 2.965 111.767 108.800 0.002 0.000 2.339 1212 G HA2 -0.193 3.762 3.960 -0.009 0.000 0.209 1212 G HA3 -0.193 3.762 3.960 -0.009 0.000 0.209 1212 G C -0.289 174.591 174.900 -0.032 0.000 1.015 1212 G CA -0.083 45.007 45.100 -0.017 0.000 0.635 1212 G HN 0.535 nan 8.290 nan 0.000 0.499 1213 L N 2.368 123.566 121.223 -0.041 0.000 2.357 1213 L HA 0.626 4.960 4.340 -0.009 0.000 0.273 1213 L C 1.180 178.028 176.870 -0.036 0.000 1.080 1213 L CA -0.183 54.617 54.840 -0.067 0.000 0.803 1213 L CB 1.592 43.574 42.059 -0.129 0.000 1.174 1213 L HN 0.468 nan 8.230 nan 0.000 0.443 1214 S N 0.240 115.916 115.700 -0.040 0.000 2.632 1214 S HA 0.209 4.674 4.470 -0.009 0.000 0.271 1214 S C 0.767 175.349 174.600 -0.030 0.000 1.260 1214 S CA -0.885 57.303 58.200 -0.020 0.000 1.010 1214 S CB 1.095 64.285 63.200 -0.017 0.000 0.965 1214 S HN 0.576 nan 8.310 nan 0.000 0.534 1215 N N 1.127 119.823 118.700 -0.007 0.000 2.348 1215 N HA -0.161 4.574 4.740 -0.009 0.000 0.185 1215 N C 1.444 176.937 175.510 -0.027 0.000 1.019 1215 N CA 1.416 54.460 53.050 -0.009 0.000 0.880 1215 N CB -0.442 38.060 38.487 0.024 0.000 0.965 1215 N HN 0.879 nan 8.380 nan 0.000 0.437 1216 E N 1.347 121.534 120.200 -0.022 0.000 2.072 1216 E HA -0.111 4.233 4.350 -0.009 0.000 0.190 1216 E C 1.757 178.338 176.600 -0.033 0.000 0.982 1216 E CA 1.138 57.525 56.400 -0.022 0.000 0.803 1216 E CB 0.049 29.741 29.700 -0.015 0.000 0.755 1216 E HN 0.392 nan 8.360 nan 0.000 0.453 1217 Q N -0.424 119.349 119.800 -0.045 0.000 2.137 1217 Q HA -0.043 4.292 4.340 -0.009 0.000 0.198 1217 Q C 2.316 178.274 176.000 -0.069 0.000 0.960 1217 Q CA 1.241 57.013 55.803 -0.051 0.000 0.847 1217 Q CB 0.172 28.868 28.738 -0.071 0.000 0.915 1217 Q HN 0.184 nan 8.270 nan 0.000 0.448 1218 V N 1.329 121.159 119.914 -0.141 0.000 2.332 1218 V HA -0.266 3.849 4.120 -0.009 0.000 0.248 1218 V C 2.205 178.201 176.094 -0.164 0.000 1.055 1218 V CA 1.484 63.623 62.300 -0.269 0.000 1.038 1218 V CB -0.534 31.059 31.823 -0.384 0.000 0.651 1218 V HN 0.296 nan 8.190 nan 0.000 0.450 1219 L N 0.287 121.445 121.223 -0.108 0.000 2.013 1219 L HA -0.232 4.103 4.340 -0.009 0.000 0.212 1219 L C 2.468 179.304 176.870 -0.057 0.000 1.073 1219 L CA 2.350 57.141 54.840 -0.082 0.000 0.753 1219 L CB -0.627 41.401 42.059 -0.052 0.000 0.890 1219 L HN 0.276 nan 8.230 nan 0.000 0.432 1220 K N -1.733 118.655 120.400 -0.021 0.000 2.076 1220 K HA -0.196 4.119 4.320 -0.009 0.000 0.204 1220 K C 2.239 178.856 176.600 0.029 0.000 1.051 1220 K CA 1.320 57.608 56.287 0.002 0.000 0.949 1220 K CB -0.371 32.137 32.500 0.014 0.000 0.726 1220 K HN 0.256 nan 8.250 nan 0.000 0.443 1221 F N 1.673 121.553 119.950 -0.116 0.000 2.065 1221 F HA -0.264 4.258 4.527 -0.009 0.000 0.298 1221 F C 1.865 177.617 175.800 -0.080 0.000 1.112 1221 F CA 1.581 59.513 58.000 -0.113 0.000 1.212 1221 F CB -0.512 38.384 39.000 -0.173 0.000 0.975 1221 F HN -0.196 nan 8.300 nan 0.000 0.476 1222 V N 0.531 120.380 119.914 -0.108 0.000 2.358 1222 V HA -0.338 3.777 4.120 -0.009 0.000 0.246 1222 V C 2.471 178.513 176.094 -0.088 0.000 1.047 1222 V CA 2.161 64.374 62.300 -0.146 0.000 1.035 1222 V CB -0.620 31.108 31.823 -0.159 0.000 0.658 1222 V HN 0.392 nan 8.190 nan 0.000 0.452 1223 M N -0.409 119.148 119.600 -0.071 0.000 2.374 1223 M HA -0.131 4.344 4.480 -0.009 0.000 0.264 1223 M C 1.365 177.722 176.300 0.095 0.000 1.067 1223 M CA 1.227 56.536 55.300 0.014 0.000 1.103 1223 M CB -0.419 32.166 32.600 -0.025 0.000 1.402 1223 M HN 0.323 nan 8.290 nan 0.000 0.444 1224 D N -0.406 119.979 120.400 -0.025 0.000 2.349 1224 D HA 0.104 4.739 4.640 -0.009 0.000 0.215 1224 D C 1.414 177.625 176.300 -0.148 0.000 1.016 1224 D CA 0.905 54.852 54.000 -0.089 0.000 0.870 1224 D CB 0.417 41.151 40.800 -0.111 0.000 0.917 1224 D HN 0.516 nan 8.370 nan 0.000 0.524 1225 G N -0.169 108.610 108.800 -0.035 0.000 2.184 1225 G HA2 -0.135 3.820 3.960 -0.009 0.000 0.206 1225 G HA3 -0.135 3.820 3.960 -0.009 0.000 0.206 1225 G C 0.723 175.608 174.900 -0.025 0.000 0.995 1225 G CA -0.146 44.980 45.100 0.044 0.000 0.651 1225 G HN 0.556 nan 8.290 nan 0.000 0.511 1226 G N -0.271 108.252 108.800 -0.461 0.000 2.537 1226 G HA2 0.771 4.725 3.960 -0.009 0.000 0.273 1226 G HA3 0.771 4.725 3.960 -0.009 0.000 0.273 1226 G C -0.306 174.371 174.900 -0.371 0.000 1.189 1226 G CA 0.112 44.630 45.100 -0.970 0.000 0.881 1226 G HN 1.398 nan 8.290 nan 0.000 0.535 1227 Y N -1.819 118.396 120.300 -0.143 0.000 2.705 1227 Y HA 0.629 5.174 4.550 -0.008 0.000 0.332 1227 Y C -0.462 175.429 175.900 -0.015 0.000 1.221 1227 Y CA -1.733 56.322 58.100 -0.075 0.000 1.059 1227 Y CB 0.678 38.956 38.460 -0.304 0.000 1.298 1227 Y HN 0.459 nan 8.280 nan 0.000 0.459 1228 L N 2.549 123.550 121.223 -0.370 0.000 2.483 1228 L HA 0.147 4.482 4.340 -0.009 0.000 0.276 1228 L C -0.337 176.531 176.870 -0.003 0.000 1.213 1228 L CA 0.235 54.774 54.840 -0.501 0.000 0.843 1228 L CB 0.040 41.359 42.059 -1.234 0.000 1.107 1228 L HN 0.559 nan 8.230 nan 0.000 0.487 1229 D N 1.565 121.987 120.400 0.037 0.000 2.304 1229 D HA 0.116 4.751 4.640 -0.009 0.000 0.247 1229 D C 0.043 176.548 176.300 0.341 0.000 1.089 1229 D CA -0.392 53.711 54.000 0.171 0.000 0.910 1229 D CB 0.752 41.614 40.800 0.102 0.000 1.199 1229 D HN 0.278 nan 8.370 nan 0.000 0.426 1230 Q N 1.529 121.499 119.800 0.283 0.000 2.330 1230 Q HA 0.204 4.539 4.340 -0.009 0.000 0.279 1230 Q C -2.005 174.088 176.000 0.155 0.000 1.024 1230 Q CA -1.138 54.815 55.803 0.249 0.000 0.900 1230 Q CB -0.148 28.677 28.738 0.145 0.000 1.221 1230 Q HN 0.164 nan 8.270 nan 0.000 0.396 1231 P HA -0.001 nan 4.420 nan 0.000 0.271 1231 P C -0.733 176.534 177.300 -0.055 0.000 1.233 1231 P CA -0.267 62.776 63.100 -0.096 0.000 0.789 1231 P CB 0.517 32.020 31.700 -0.328 0.000 0.951 1232 D N 1.039 121.402 120.400 -0.061 0.000 2.455 1232 D HA -0.008 4.626 4.640 -0.009 0.000 0.241 1232 D C 0.329 176.596 176.300 -0.055 0.000 1.138 1232 D CA 0.629 54.603 54.000 -0.044 0.000 0.877 1232 D CB -0.663 40.112 40.800 -0.043 0.000 1.187 1232 D HN 0.331 nan 8.370 nan 0.000 0.451 1233 N N -0.225 118.452 118.700 -0.038 0.000 2.710 1233 N HA -0.234 4.501 4.740 -0.009 0.000 0.249 1233 N C -0.358 175.120 175.510 -0.053 0.000 1.059 1233 N CA 0.340 53.366 53.050 -0.041 0.000 0.720 1233 N CB -1.355 37.106 38.487 -0.043 0.000 0.983 1233 N HN 0.409 nan 8.380 nan 0.000 0.544 1234 C N 1.441 120.709 119.300 -0.054 0.000 2.637 1234 C HA 0.289 4.744 4.460 -0.009 0.000 0.418 1234 C C -1.438 173.519 174.990 -0.055 0.000 1.319 1234 C CA -1.702 57.275 59.018 -0.068 0.000 1.949 1234 C CB -0.240 27.462 27.740 -0.064 0.000 2.639 1234 C HN 0.375 nan 8.230 nan 0.000 0.594 1235 P HA 0.050 nan 4.420 nan 0.000 0.267 1235 P C 0.576 177.844 177.300 -0.053 0.000 1.209 1235 P CA 0.546 63.613 63.100 -0.055 0.000 0.763 1235 P CB 0.452 32.116 31.700 -0.061 0.000 0.816 1236 E N 3.708 123.883 120.200 -0.042 0.000 2.114 1236 E HA -0.275 4.070 4.350 -0.009 0.000 0.199 1236 E C 1.883 178.452 176.600 -0.052 0.000 1.008 1236 E CA 1.377 57.754 56.400 -0.039 0.000 0.810 1236 E CB 0.019 29.701 29.700 -0.030 0.000 0.739 1236 E HN 0.389 nan 8.360 nan 0.000 0.456 1237 R N -0.058 120.409 120.500 -0.055 0.000 2.091 1237 R HA -0.142 4.193 4.340 -0.009 0.000 0.238 1237 R C 2.368 178.618 176.300 -0.084 0.000 1.136 1237 R CA 1.547 57.609 56.100 -0.063 0.000 0.959 1237 R CB -0.051 30.214 30.300 -0.058 0.000 0.856 1237 R HN 0.109 nan 8.270 nan 0.000 0.437 1238 V N -0.158 119.701 119.914 -0.091 0.000 2.548 1238 V HA -0.172 3.943 4.120 -0.009 0.000 0.249 1238 V C 2.097 178.101 176.094 -0.151 0.000 1.055 1238 V CA 2.073 64.300 62.300 -0.122 0.000 1.065 1238 V CB -0.394 31.358 31.823 -0.118 0.000 0.681 1238 V HN 0.422 nan 8.190 nan 0.000 0.462 1239 T N -0.014 114.473 114.554 -0.112 0.000 2.746 1239 T HA -0.189 4.156 4.350 -0.009 0.000 0.267 1239 T C 1.633 176.242 174.700 -0.152 0.000 1.039 1239 T CA 1.757 63.794 62.100 -0.105 0.000 1.142 1239 T CB -0.356 68.488 68.868 -0.040 0.000 0.866 1239 T HN 0.489 nan 8.240 nan 0.000 0.444 1240 D N 1.047 121.372 120.400 -0.126 0.000 2.144 1240 D HA 0.005 4.640 4.640 -0.009 0.000 0.199 1240 D C 2.144 178.332 176.300 -0.188 0.000 0.984 1240 D CA 0.664 54.586 54.000 -0.130 0.000 0.834 1240 D CB -0.400 40.347 40.800 -0.088 0.000 0.955 1240 D HN 0.320 nan 8.370 nan 0.000 0.465 1241 L N 0.020 121.124 121.223 -0.197 0.000 2.017 1241 L HA -0.139 4.196 4.340 -0.009 0.000 0.208 1241 L C 2.624 179.256 176.870 -0.396 0.000 1.073 1241 L CA 0.877 55.586 54.840 -0.219 0.000 0.745 1241 L CB -0.324 41.635 42.059 -0.166 0.000 0.894 1241 L HN 0.026 nan 8.230 nan 0.000 0.432 1242 M N -0.506 118.767 119.600 -0.544 0.000 2.080 1242 M HA -0.271 4.204 4.480 -0.009 0.000 0.260 1242 M C 2.979 178.555 176.300 -1.206 0.000 1.068 1242 M CA 2.399 57.057 55.300 -1.070 0.000 1.109 1242 M CB -0.612 31.366 32.600 -1.035 0.000 1.342 1242 M HN 0.309 nan 8.290 nan 0.000 0.405 1243 R N 0.469 120.580 120.500 -0.647 0.000 2.091 1243 R HA -0.132 4.203 4.340 -0.009 0.000 0.238 1243 R C 1.693 177.768 176.300 -0.375 0.000 1.136 1243 R CA 2.277 58.115 56.100 -0.436 0.000 0.959 1243 R CB -1.689 28.481 30.300 -0.216 0.000 0.856 1243 R HN 0.477 nan 8.270 nan 0.000 0.437 1244 M N 0.035 119.449 119.600 -0.310 0.000 2.080 1244 M HA -0.166 4.309 4.480 -0.009 0.000 0.260 1244 M C 2.661 178.830 176.300 -0.219 0.000 1.068 1244 M CA 1.838 57.015 55.300 -0.206 0.000 1.109 1244 M CB -0.503 32.001 32.600 -0.159 0.000 1.342 1244 M HN 0.469 nan 8.290 nan 0.000 0.405 1245 C N -0.915 118.165 119.300 -0.367 0.000 2.419 1245 C HA -0.143 4.311 4.460 -0.009 0.000 0.281 1245 C C 1.646 176.506 174.990 -0.217 0.000 1.336 1245 C CA 0.277 59.104 59.018 -0.319 0.000 1.770 1245 C CB -1.135 26.305 27.740 -0.499 0.000 1.929 1245 C HN 0.660 nan 8.230 nan 0.000 0.509 1246 W N 1.022 122.064 121.300 -0.430 0.000 3.223 1246 W HA 0.292 4.947 4.660 -0.008 0.000 0.389 1246 W C 0.441 176.857 176.519 -0.171 0.000 1.118 1246 W CA -0.814 56.142 57.345 -0.648 0.000 1.902 1246 W CB -1.260 27.588 29.460 -1.020 0.000 1.094 1246 W HN 0.493 nan 8.180 nan 0.000 0.666 1247 Q N 0.327 120.206 119.800 0.131 0.000 2.311 1247 Q HA -0.029 4.306 4.340 -0.009 0.000 0.272 1247 Q C 1.150 177.339 176.000 0.315 0.000 1.012 1247 Q CA -0.150 55.755 55.803 0.169 0.000 0.891 1247 Q CB 0.726 29.521 28.738 0.096 0.000 1.201 1247 Q HN 0.070 nan 8.270 nan 0.000 0.391 1248 F N 2.446 122.507 119.950 0.185 0.000 2.120 1248 F HA -0.220 4.302 4.527 -0.008 0.000 0.300 1248 F C 1.127 176.985 175.800 0.097 0.000 1.095 1248 F CA 1.165 59.260 58.000 0.159 0.000 1.249 1248 F CB 0.239 39.295 39.000 0.093 0.000 0.995 1248 F HN 0.559 nan 8.300 nan 0.000 0.480 1249 N N 1.620 120.451 118.700 0.217 0.000 2.401 1249 N HA 0.051 4.786 4.740 -0.009 0.000 0.255 1249 N C -1.740 173.801 175.510 0.050 0.000 1.110 1249 N CA -1.893 51.220 53.050 0.105 0.000 0.949 1249 N CB 0.938 39.503 38.487 0.129 0.000 1.110 1249 N HN 0.044 nan 8.380 nan 0.000 0.490 1250 P HA -0.149 nan 4.420 nan 0.000 0.217 1250 P C 0.620 177.937 177.300 0.029 0.000 1.148 1250 P CA 1.164 64.273 63.100 0.015 0.000 0.828 1250 P CB 0.514 32.199 31.700 -0.026 0.000 0.783 1251 K N -1.111 119.304 120.400 0.025 0.000 2.360 1251 K HA 0.007 4.322 4.320 -0.009 0.000 0.201 1251 K C 2.037 178.653 176.600 0.026 0.000 1.046 1251 K CA 1.065 57.367 56.287 0.025 0.000 0.945 1251 K CB -0.677 31.839 32.500 0.026 0.000 0.750 1251 K HN 0.147 nan 8.250 nan 0.000 0.464 1252 M N 0.122 119.743 119.600 0.036 0.000 2.476 1252 M HA 0.049 4.523 4.480 -0.009 0.000 0.262 1252 M C 0.204 176.513 176.300 0.015 0.000 1.111 1252 M CA 0.643 55.962 55.300 0.031 0.000 1.127 1252 M CB -0.272 32.357 32.600 0.049 0.000 1.376 1252 M HN -0.064 nan 8.290 nan 0.000 0.465 1253 R N 1.375 121.887 120.500 0.020 0.000 2.641 1253 R HA 0.197 4.532 4.340 -0.009 0.000 0.269 1253 R C -2.033 174.241 176.300 -0.043 0.000 1.074 1253 R CA -1.178 54.917 56.100 -0.008 0.000 1.133 1253 R CB -0.400 29.915 30.300 0.025 0.000 1.029 1253 R HN 0.092 nan 8.270 nan 0.000 0.488 1254 P HA 0.055 nan 4.420 nan 0.000 0.279 1254 P C -0.581 176.616 177.300 -0.172 0.000 1.282 1254 P CA -0.408 62.631 63.100 -0.102 0.000 0.788 1254 P CB 0.692 32.328 31.700 -0.107 0.000 1.139 1255 T N -3.351 111.119 114.554 -0.141 0.000 2.944 1255 T HA 0.347 4.692 4.350 -0.009 0.000 0.284 1255 T C 1.044 175.608 174.700 -0.227 0.000 1.010 1255 T CA -0.413 61.595 62.100 -0.153 0.000 1.025 1255 T CB 0.191 69.066 68.868 0.011 0.000 1.079 1255 T HN 0.091 nan 8.240 nan 0.000 0.516 1256 F N 0.131 120.056 119.950 -0.043 0.000 2.171 1256 F HA 0.069 4.591 4.527 -0.009 0.000 0.300 1256 F C 2.263 178.048 175.800 -0.025 0.000 1.090 1256 F CA 0.979 58.908 58.000 -0.117 0.000 1.293 1256 F CB -0.739 38.198 39.000 -0.104 0.000 1.013 1256 F HN 0.431 nan 8.300 nan 0.000 0.486 1257 L N -0.322 121.047 121.223 0.244 0.000 2.083 1257 L HA -0.217 4.117 4.340 -0.009 0.000 0.209 1257 L C 2.254 179.208 176.870 0.141 0.000 1.083 1257 L CA 1.494 56.499 54.840 0.274 0.000 0.752 1257 L CB -0.615 41.628 42.059 0.307 0.000 0.899 1257 L HN 0.202 nan 8.230 nan 0.000 0.433 1258 E N -0.161 120.077 120.200 0.063 0.000 2.152 1258 E HA -0.175 4.170 4.350 -0.009 0.000 0.192 1258 E C 2.241 178.807 176.600 -0.057 0.000 0.983 1258 E CA 0.692 57.098 56.400 0.010 0.000 0.818 1258 E CB 0.134 29.829 29.700 -0.008 0.000 0.758 1258 E HN 0.368 nan 8.360 nan 0.000 0.467 1259 I N 0.855 121.375 120.570 -0.083 0.000 2.142 1259 I HA -0.217 3.947 4.170 -0.009 0.000 0.240 1259 I C 2.430 178.473 176.117 -0.125 0.000 1.078 1259 I CA 1.072 62.320 61.300 -0.087 0.000 1.343 1259 I CB -1.002 36.928 38.000 -0.117 0.000 1.046 1259 I HN 0.011 nan 8.210 nan 0.000 0.405 1260 V N 1.372 121.175 119.914 -0.185 0.000 2.332 1260 V HA -0.296 3.819 4.120 -0.009 0.000 0.248 1260 V C 2.311 178.061 176.094 -0.573 0.000 1.055 1260 V CA 2.225 64.296 62.300 -0.381 0.000 1.038 1260 V CB -1.059 30.465 31.823 -0.498 0.000 0.651 1260 V HN 0.432 nan 8.190 nan 0.000 0.450 1261 N N 0.181 118.559 118.700 -0.538 0.000 2.149 1261 N HA -0.150 4.584 4.740 -0.009 0.000 0.188 1261 N C 1.627 177.048 175.510 -0.148 0.000 1.019 1261 N CA 1.430 54.295 53.050 -0.307 0.000 0.857 1261 N CB -0.307 38.186 38.487 0.009 0.000 0.997 1261 N HN 0.461 nan 8.380 nan 0.000 0.426 1262 L N -0.347 120.803 121.223 -0.122 0.000 2.191 1262 L HA -0.075 4.260 4.340 -0.009 0.000 0.212 1262 L C 1.251 178.066 176.870 -0.092 0.000 1.103 1262 L CA 0.759 55.550 54.840 -0.080 0.000 0.769 1262 L CB -0.129 41.891 42.059 -0.065 0.000 0.908 1262 L HN 0.283 nan 8.230 nan 0.000 0.438 1263 L N -1.196 119.944 121.223 -0.139 0.000 2.766 1263 L HA 0.065 4.400 4.340 -0.009 0.000 0.242 1263 L C 2.192 178.957 176.870 -0.176 0.000 1.136 1263 L CA -0.096 54.658 54.840 -0.145 0.000 0.933 1263 L CB -0.193 41.773 42.059 -0.156 0.000 1.241 1263 L HN 0.172 nan 8.230 nan 0.000 0.522 1264 K N -0.126 120.171 120.400 -0.172 0.000 2.160 1264 K HA -0.189 4.125 4.320 -0.009 0.000 0.206 1264 K C 0.618 177.208 176.600 -0.016 0.000 1.047 1264 K CA 1.765 57.998 56.287 -0.091 0.000 0.930 1264 K CB -0.235 32.281 32.500 0.028 0.000 0.720 1264 K HN 0.207 nan 8.250 nan 0.000 0.450 1265 D N 1.300 121.690 120.400 -0.017 0.000 2.349 1265 D HA -0.020 4.615 4.640 -0.009 0.000 0.224 1265 D C -0.061 176.222 176.300 -0.028 0.000 1.029 1265 D CA 0.605 54.603 54.000 -0.002 0.000 0.879 1265 D CB 0.214 41.017 40.800 0.005 0.000 0.906 1265 D HN 0.327 nan 8.370 nan 0.000 0.528 1266 D N 0.622 120.986 120.400 -0.062 0.000 2.804 1266 D HA 0.188 4.823 4.640 -0.009 0.000 0.308 1266 D C 0.373 176.622 176.300 -0.084 0.000 1.371 1266 D CA -0.053 53.909 54.000 -0.064 0.000 0.823 1266 D CB 1.260 42.021 40.800 -0.064 0.000 1.126 1266 D HN 0.120 nan 8.370 nan 0.000 0.467 1267 L N -0.261 120.909 121.223 -0.089 0.000 2.286 1267 L HA 0.327 4.661 4.340 -0.009 0.000 0.265 1267 L C 0.626 177.513 176.870 0.030 0.000 1.012 1267 L CA -1.064 53.721 54.840 -0.091 0.000 0.818 1267 L CB 2.000 43.872 42.059 -0.312 0.000 1.337 1267 L HN 0.103 nan 8.230 nan 0.000 0.438 1268 H N 1.682 120.765 119.070 0.022 0.000 2.972 1268 H HA 0.010 4.555 4.556 -0.018 0.000 0.343 1268 H C -1.962 173.431 175.328 0.108 0.000 1.054 1268 H CA -0.792 55.301 56.048 0.075 0.000 1.412 1268 H CB 1.599 31.430 29.762 0.115 0.000 1.385 1268 H HN 0.280 nan 8.280 nan 0.000 0.600 1269 P HA -0.192 nan 4.420 nan 0.000 0.216 1269 P C 1.573 178.991 177.300 0.197 0.000 1.150 1269 P CA 2.256 65.361 63.100 0.008 0.000 0.843 1269 P CB 0.078 31.700 31.700 -0.129 0.000 0.787 1270 S N -1.964 114.019 115.700 0.472 0.000 2.447 1270 S HA -0.181 4.283 4.470 -0.009 0.000 0.233 1270 S C 1.820 176.541 174.600 0.202 0.000 1.006 1270 S CA 0.403 58.774 58.200 0.284 0.000 0.957 1270 S CB -1.702 61.630 63.200 0.221 0.000 0.773 1270 S HN 0.006 nan 8.310 nan 0.000 0.507 1271 F N 3.967 124.016 119.950 0.164 0.000 2.045 1271 F HA -0.055 4.469 4.527 -0.005 0.000 0.297 1271 F C -1.011 174.855 175.800 0.111 0.000 1.114 1271 F CA 1.655 59.756 58.000 0.168 0.000 1.207 1271 F CB -1.407 37.709 39.000 0.193 0.000 0.964 1271 F HN 0.230 nan 8.300 nan 0.000 0.486 1272 P HA -0.160 nan 4.420 nan 0.000 0.221 1272 P C 0.869 178.086 177.300 -0.138 0.000 1.145 1272 P CA 1.894 64.783 63.100 -0.351 0.000 0.795 1272 P CB -0.158 31.220 31.700 -0.536 0.000 0.775 1273 E N -0.850 119.291 120.200 -0.098 0.000 2.285 1273 E HA -0.045 4.300 4.350 -0.009 0.000 0.194 1273 E C 1.524 178.038 176.600 -0.143 0.000 0.997 1273 E CA 1.105 57.450 56.400 -0.091 0.000 0.845 1273 E CB -0.129 29.531 29.700 -0.067 0.000 0.782 1273 E HN 0.263 nan 8.360 nan 0.000 0.491 1274 V N -1.685 118.097 119.914 -0.220 0.000 3.548 1274 V HA 0.151 4.266 4.120 -0.009 0.000 0.279 1274 V C 0.813 176.726 176.094 -0.301 0.000 1.446 1274 V CA -0.149 61.952 62.300 -0.331 0.000 1.023 1274 V CB 0.428 31.853 31.823 -0.662 0.000 0.820 1274 V HN 0.099 nan 8.190 nan 0.000 0.438 1275 S N 0.174 115.697 115.700 -0.294 0.000 2.592 1275 S HA 0.356 4.821 4.470 -0.009 0.000 0.271 1275 S C 0.637 175.269 174.600 0.054 0.000 1.326 1275 S CA 0.173 58.250 58.200 -0.204 0.000 1.024 1275 S CB 0.983 63.893 63.200 -0.484 0.000 0.921 1275 S HN 0.509 nan 8.310 nan 0.000 0.527 1276 F N 2.370 122.352 119.950 0.053 0.000 2.234 1276 F HA 0.081 4.602 4.527 -0.010 0.000 0.296 1276 F C 1.556 177.447 175.800 0.150 0.000 1.089 1276 F CA 0.481 58.552 58.000 0.118 0.000 1.343 1276 F CB -0.611 38.515 39.000 0.211 0.000 1.040 1276 F HN 0.717 nan 8.300 nan 0.000 0.498 1277 F N 0.983 120.819 119.950 -0.190 0.000 2.126 1277 F HA -0.249 4.270 4.527 -0.013 0.000 0.299 1277 F C 2.448 178.013 175.800 -0.393 0.000 1.096 1277 F CA 2.236 60.029 58.000 -0.344 0.000 1.255 1277 F CB -0.646 38.267 39.000 -0.145 0.000 0.997 1277 F HN 0.088 nan 8.300 nan 0.000 0.479 1278 H N -0.657 118.392 119.070 -0.035 0.000 2.553 1278 H HA 0.189 4.745 4.556 -0.000 0.000 0.265 1278 H C 1.311 176.554 175.328 -0.141 0.000 0.964 1278 H CA 0.605 56.597 56.048 -0.093 0.000 1.156 1278 H CB -0.410 29.393 29.762 0.067 0.000 1.411 1278 H HN 0.228 nan 8.280 nan 0.000 0.558 1279 S N 1.007 116.661 115.700 -0.077 0.000 2.624 1279 S HA 0.000 4.465 4.470 -0.009 0.000 0.263 1279 S C 1.307 175.848 174.600 -0.098 0.000 1.287 1279 S CA -0.550 57.620 58.200 -0.050 0.000 0.990 1279 S CB 1.426 64.639 63.200 0.022 0.000 0.950 1279 S HN 0.542 nan 8.310 nan 0.000 0.561 1280 E N -0.276 119.904 120.200 -0.032 0.000 2.482 1280 E HA -0.040 4.305 4.350 -0.009 0.000 0.196 1280 E C 0.893 177.486 176.600 -0.012 0.000 1.047 1280 E CA 0.563 56.944 56.400 -0.032 0.000 0.869 1280 E CB -0.310 29.388 29.700 -0.004 0.000 0.836 1280 E HN 0.819 nan 8.360 nan 0.000 0.520 1281 E N 0.774 120.994 120.200 0.033 0.000 2.502 1281 E HA -0.027 4.318 4.350 -0.009 0.000 0.194 1281 E C 0.373 177.016 176.600 0.072 0.000 1.062 1281 E CA 0.129 56.612 56.400 0.139 0.000 0.867 1281 E CB 0.007 29.919 29.700 0.353 0.000 0.888 1281 E HN 0.174 nan 8.360 nan 0.000 0.510 1282 N N 0.087 118.675 118.700 -0.187 0.000 2.536 1282 N HA 0.104 4.839 4.740 -0.009 0.000 0.286 1282 N C -0.839 174.511 175.510 -0.267 0.000 1.577 1282 N CA 0.119 52.967 53.050 -0.338 0.000 0.883 1282 N CB 0.494 38.423 38.487 -0.930 0.000 1.390 1282 N HN 0.015 nan 8.380 nan 0.000 0.491 1283 K N 0.000 120.309 120.400 -0.152 0.000 2.780 1283 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 1283 K CA 0.000 56.211 56.287 -0.128 0.000 0.838 1283 K CB 0.000 nan 32.500 nan 0.000 1.064 1283 K HN 0.000 nan 8.250 nan 0.000 0.543