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 3emo_1_A DATA FIRST_RESID 973 DATA SEQUENCE VVIDNVANGD ISATSTDAIN GSQLYAVAKG VTNLAGQVNN LEGKVNKVGK DATA SEQUENCE RADAGTASAL AASQLPQATM PGKSMVAIAG SSYQGQNGLA IGVSRISDNG DATA SEQUENCE KVIIRLSGTT NSQGKTGVAA GVGYQW 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 973 V HA 0.000 nan 4.120 nan 0.000 0.244 973 V C 0.000 176.095 176.094 0.001 0.000 1.182 973 V CA 0.000 62.301 62.300 0.001 0.000 1.235 973 V CB 0.000 31.823 31.823 0.001 0.000 1.184 974 V N 5.764 125.679 119.914 0.001 0.000 2.479 974 V HA 0.276 4.394 4.120 -0.002 0.000 0.281 974 V C 0.135 176.229 176.094 0.000 0.000 1.031 974 V CA 0.157 62.457 62.300 0.001 0.000 1.038 974 V CB 1.216 33.038 31.823 -0.000 0.000 0.981 974 V HN 0.707 nan 8.190 nan 0.000 0.478 975 I N 6.647 127.218 120.570 0.001 0.000 2.307 975 I HA 0.488 4.657 4.170 -0.002 0.000 0.289 975 I C 0.098 176.215 176.117 -0.000 0.000 1.021 975 I CA -0.016 61.284 61.300 0.000 0.000 1.224 975 I CB 0.743 38.744 38.000 0.001 0.000 1.376 975 I HN 0.753 nan 8.210 nan 0.000 0.470 976 D N 4.497 124.896 120.400 -0.002 0.000 2.595 976 D HA 0.300 4.939 4.640 -0.002 0.000 0.268 976 D C -0.316 175.982 176.300 -0.003 0.000 1.181 976 D CA -0.709 53.289 54.000 -0.003 0.000 1.085 976 D CB 0.358 41.155 40.800 -0.005 0.000 1.186 976 D HN 0.523 nan 8.370 nan 0.000 0.621 977 N N -1.492 117.205 118.700 -0.005 0.000 2.727 977 N HA -0.143 4.596 4.740 -0.002 0.000 0.249 977 N C -1.055 174.454 175.510 -0.002 0.000 1.048 977 N CA 0.443 53.490 53.050 -0.004 0.000 0.714 977 N CB -1.174 37.310 38.487 -0.004 0.000 0.959 977 N HN 0.290 nan 8.380 nan 0.000 0.544 978 V N 0.403 120.317 119.914 -0.001 0.000 2.258 978 V HA 0.539 4.658 4.120 -0.002 0.000 0.258 978 V C 1.063 177.158 176.094 0.002 0.000 1.121 978 V CA -0.415 61.886 62.300 0.001 0.000 0.942 978 V CB 0.411 32.236 31.823 0.003 0.000 1.170 978 V HN 0.467 nan 8.190 nan 0.000 0.487 979 A N 4.085 126.906 122.820 0.001 0.000 2.586 979 A HA 0.035 4.354 4.320 -0.002 0.000 0.231 979 A C 1.383 178.970 177.584 0.005 0.000 1.055 979 A CA 0.405 52.444 52.037 0.002 0.000 0.756 979 A CB -0.174 18.827 19.000 0.002 0.000 0.988 979 A HN 0.838 nan 8.150 nan 0.000 0.509 980 N N 0.381 119.085 118.700 0.006 0.000 2.043 980 N HA 0.131 4.870 4.740 -0.002 0.000 0.195 980 N C 1.001 176.517 175.510 0.010 0.000 1.052 980 N CA 2.803 55.859 53.050 0.010 0.000 0.891 980 N CB -0.245 38.248 38.487 0.012 0.000 1.078 980 N HN 1.505 nan 8.380 nan 0.000 0.532 981 G N -2.002 106.803 108.800 0.009 0.000 2.346 981 G HA2 0.106 4.064 3.960 -0.002 0.000 0.294 981 G HA3 0.106 4.064 3.960 -0.002 0.000 0.294 981 G C -2.120 172.785 174.900 0.008 0.000 1.294 981 G CA -0.485 44.620 45.100 0.008 0.000 0.962 981 G HN 0.288 nan 8.290 nan 0.000 0.508 982 D N 0.077 120.482 120.400 0.007 0.000 2.549 982 D HA 0.494 5.133 4.640 -0.002 0.000 0.251 982 D C 0.338 176.642 176.300 0.007 0.000 1.153 982 D CA -0.125 53.879 54.000 0.007 0.000 0.861 982 D CB 1.476 42.279 40.800 0.005 0.000 1.207 982 D HN 1.142 nan 8.370 nan 0.000 0.543 983 I N 0.750 121.324 120.570 0.007 0.000 2.291 983 I HA 0.773 4.942 4.170 -0.002 0.000 0.290 983 I C -0.461 175.658 176.117 0.004 0.000 1.050 983 I CA -0.558 60.746 61.300 0.006 0.000 1.245 983 I CB 0.006 38.010 38.000 0.007 0.000 1.405 983 I HN 0.342 nan 8.210 nan 0.000 0.478 984 S N 3.352 119.054 115.700 0.004 0.000 2.570 984 S HA 0.671 5.140 4.470 -0.002 0.000 0.286 984 S C 0.782 175.383 174.600 0.003 0.000 1.143 984 S CA -0.130 58.071 58.200 0.003 0.000 0.921 984 S CB 1.634 64.835 63.200 0.003 0.000 1.108 984 S HN 1.466 nan 8.310 nan 0.000 0.456 985 A N 1.393 124.214 122.820 0.002 0.000 2.272 985 A HA 0.056 4.374 4.320 -0.002 0.000 0.213 985 A C 1.378 178.963 177.584 0.002 0.000 1.183 985 A CA 1.566 53.604 52.037 0.002 0.000 0.719 985 A CB -0.579 18.422 19.000 0.001 0.000 0.771 985 A HN 0.683 nan 8.150 nan 0.000 0.484 986 T N -1.253 113.302 114.554 0.002 0.000 2.954 986 T HA 0.121 4.469 4.350 -0.002 0.000 0.252 986 T C 1.122 175.824 174.700 0.002 0.000 0.983 986 T CA 0.520 62.621 62.100 0.002 0.000 0.941 986 T CB -0.018 68.851 68.868 0.002 0.000 1.141 986 T HN 0.649 nan 8.240 nan 0.000 0.500 987 S N 0.824 116.526 115.700 0.003 0.000 2.587 987 S HA 0.205 4.674 4.470 -0.002 0.000 0.260 987 S C 0.760 175.362 174.600 0.003 0.000 1.353 987 S CA 0.134 58.336 58.200 0.003 0.000 0.995 987 S CB 0.982 64.184 63.200 0.004 0.000 0.912 987 S HN 0.135 nan 8.310 nan 0.000 0.568 988 T N 0.187 114.743 114.554 0.003 0.000 3.488 988 T HA 0.243 4.592 4.350 -0.002 0.000 0.312 988 T C -1.110 173.592 174.700 0.004 0.000 0.931 988 T CA -0.474 61.628 62.100 0.003 0.000 0.982 988 T CB -0.391 68.479 68.868 0.003 0.000 1.198 988 T HN 0.640 nan 8.240 nan 0.000 0.545 989 D N 2.287 122.690 120.400 0.004 0.000 2.302 989 D HA 0.596 5.235 4.640 -0.002 0.000 0.248 989 D C 0.134 176.437 176.300 0.006 0.000 1.094 989 D CA -0.031 53.972 54.000 0.005 0.000 0.897 989 D CB 1.528 42.331 40.800 0.005 0.000 1.200 989 D HN 0.427 nan 8.370 nan 0.000 0.429 990 A N 2.294 125.118 122.820 0.006 0.000 2.331 990 A HA 0.484 4.803 4.320 -0.002 0.000 0.283 990 A C 0.291 177.879 177.584 0.008 0.000 1.142 990 A CA -0.667 51.374 52.037 0.007 0.000 0.812 990 A CB 0.190 19.194 19.000 0.006 0.000 1.074 990 A HN 0.568 nan 8.150 nan 0.000 0.497 991 I N 0.543 121.119 120.570 0.010 0.000 2.664 991 I HA 0.523 4.692 4.170 -0.002 0.000 0.308 991 I C -0.172 175.954 176.117 0.015 0.000 0.984 991 I CA -0.796 60.512 61.300 0.014 0.000 1.213 991 I CB 1.393 39.403 38.000 0.016 0.000 1.379 991 I HN 0.791 nan 8.210 nan 0.000 0.501 992 N N 2.695 121.406 118.700 0.018 0.000 2.593 992 N HA 0.363 5.102 4.740 -0.002 0.000 0.304 992 N C 0.793 176.320 175.510 0.028 0.000 1.296 992 N CA -0.042 53.019 53.050 0.017 0.000 0.950 992 N CB 0.016 38.510 38.487 0.011 0.000 1.127 992 N HN 0.727 nan 8.380 nan 0.000 0.587 993 G N -1.490 107.326 108.800 0.025 0.000 2.551 993 G HA2 -0.114 3.844 3.960 -0.002 0.000 0.216 993 G HA3 -0.114 3.844 3.960 -0.002 0.000 0.216 993 G C 1.195 176.138 174.900 0.072 0.000 1.137 993 G CA 0.819 45.944 45.100 0.041 0.000 0.798 993 G HN 0.711 nan 8.290 nan 0.000 0.536 994 S N -0.287 115.440 115.700 0.045 0.000 2.489 994 S HA 0.007 4.476 4.470 -0.002 0.000 0.228 994 S C 2.016 176.699 174.600 0.138 0.000 0.995 994 S CA 1.000 59.243 58.200 0.071 0.000 0.934 994 S CB 0.001 63.208 63.200 0.013 0.000 0.771 994 S HN 0.467 nan 8.310 nan 0.000 0.522 995 Q N 0.069 119.924 119.800 0.092 0.000 2.134 995 Q HA 0.269 4.607 4.340 -0.002 0.000 0.195 995 Q C 2.057 178.101 176.000 0.073 0.000 0.958 995 Q CA 0.799 56.646 55.803 0.074 0.000 0.840 995 Q CB -0.311 28.453 28.738 0.043 0.000 0.918 995 Q HN 0.452 nan 8.270 nan 0.000 0.467 996 L N 0.057 121.324 121.223 0.073 0.000 2.127 996 L HA -0.192 4.147 4.340 -0.002 0.000 0.211 996 L C 2.031 178.949 176.870 0.080 0.000 1.089 996 L CA 1.645 56.520 54.840 0.060 0.000 0.757 996 L CB -0.468 41.624 42.059 0.055 0.000 0.899 996 L HN 0.251 nan 8.230 nan 0.000 0.434 997 Y N -0.351 119.949 120.300 0.000 0.000 2.242 997 Y HA -0.148 4.401 4.550 -0.002 0.000 0.291 997 Y C 2.313 178.213 175.900 0.000 0.000 1.137 997 Y CA 1.391 59.491 58.100 0.000 0.000 1.181 997 Y CB -0.403 38.057 38.460 0.000 0.000 0.989 997 Y HN 0.227 nan 8.280 nan 0.000 0.527 998 A N -0.201 122.657 122.820 0.063 0.000 1.851 998 A HA -0.214 4.104 4.320 -0.002 0.000 0.216 998 A C 2.316 179.845 177.584 -0.092 0.000 1.195 998 A CA 2.552 54.577 52.037 -0.020 0.000 0.622 998 A CB -1.437 17.588 19.000 0.041 0.000 0.831 998 A HN 0.310 nan 8.150 nan 0.000 0.444 999 V N -0.043 119.840 119.914 -0.051 0.000 2.332 999 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 999 V C 3.051 179.091 176.094 -0.089 0.000 1.055 999 V CA 2.145 64.412 62.300 -0.054 0.000 1.038 999 V CB -1.416 30.391 31.823 -0.026 0.000 0.651 999 V HN 0.651 nan 8.190 nan 0.000 0.450 1000 A N -0.576 122.175 122.820 -0.116 0.000 1.933 1000 A HA -0.263 4.055 4.320 -0.002 0.000 0.218 1000 A C 2.355 179.824 177.584 -0.192 0.000 1.175 1000 A CA 2.110 54.068 52.037 -0.132 0.000 0.628 1000 A CB -0.507 18.424 19.000 -0.114 0.000 0.814 1000 A HN 0.510 nan 8.150 nan 0.000 0.444 1001 K N -0.742 119.464 120.400 -0.324 0.000 2.147 1001 K HA -0.112 4.207 4.320 -0.002 0.000 0.205 1001 K C 1.991 178.493 176.600 -0.163 0.000 1.049 1001 K CA 1.123 57.221 56.287 -0.315 0.000 0.936 1001 K CB -0.380 31.847 32.500 -0.454 0.000 0.722 1001 K HN 0.454 nan 8.250 nan 0.000 0.446 1002 G N 0.192 108.915 108.800 -0.128 0.000 2.414 1002 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.215 1002 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.215 1002 G C 1.399 176.262 174.900 -0.062 0.000 1.188 1002 G CA 0.695 45.749 45.100 -0.077 0.000 0.783 1002 G HN 0.167 nan 8.290 nan 0.000 0.537 1003 V N 0.910 120.787 119.914 -0.062 0.000 2.594 1003 V HA -0.141 3.978 4.120 -0.002 0.000 0.253 1003 V C 3.004 179.072 176.094 -0.044 0.000 1.069 1003 V CA 2.146 64.419 62.300 -0.045 0.000 1.082 1003 V CB -0.704 31.095 31.823 -0.039 0.000 0.680 1003 V HN 0.346 nan 8.190 nan 0.000 0.469 1004 T N 0.161 114.680 114.554 -0.058 0.000 2.851 1004 T HA -0.091 4.257 4.350 -0.002 0.000 0.262 1004 T C 1.852 176.528 174.700 -0.041 0.000 1.043 1004 T CA 1.344 63.415 62.100 -0.050 0.000 1.140 1004 T CB -0.297 68.533 68.868 -0.064 0.000 0.872 1004 T HN 0.422 nan 8.240 nan 0.000 0.446 1005 N N 1.122 119.794 118.700 -0.047 0.000 2.244 1005 N HA 0.019 4.758 4.740 -0.002 0.000 0.183 1005 N C 1.550 177.044 175.510 -0.026 0.000 1.016 1005 N CA 0.448 53.477 53.050 -0.035 0.000 0.866 1005 N CB -0.440 38.024 38.487 -0.039 0.000 0.980 1005 N HN 0.174 nan 8.380 nan 0.000 0.430 1006 L N 0.883 122.090 121.223 -0.028 0.000 1.988 1006 L HA 0.009 4.348 4.340 -0.002 0.000 0.207 1006 L C 2.111 178.971 176.870 -0.017 0.000 1.071 1006 L CA 1.515 56.343 54.840 -0.021 0.000 0.744 1006 L CB -1.163 40.883 42.059 -0.021 0.000 0.893 1006 L HN 0.126 nan 8.230 nan 0.000 0.433 1007 A N -0.510 122.299 122.820 -0.019 0.000 1.884 1007 A HA -0.255 4.064 4.320 -0.002 0.000 0.219 1007 A C 2.357 179.933 177.584 -0.013 0.000 1.197 1007 A CA 2.234 54.261 52.037 -0.015 0.000 0.637 1007 A CB -1.754 17.237 19.000 -0.016 0.000 0.827 1007 A HN 0.546 nan 8.150 nan 0.000 0.450 1008 G N -0.637 108.154 108.800 -0.015 0.000 2.631 1008 G HA2 -0.429 3.530 3.960 -0.002 0.000 0.219 1008 G HA3 -0.429 3.530 3.960 -0.002 0.000 0.219 1008 G C 1.642 176.536 174.900 -0.010 0.000 1.214 1008 G CA 1.698 46.791 45.100 -0.012 0.000 0.785 1008 G HN 0.802 nan 8.290 nan 0.000 0.596 1009 Q N -0.064 119.730 119.800 -0.011 0.000 2.030 1009 Q HA -0.121 4.218 4.340 -0.002 0.000 0.204 1009 Q C 2.622 178.618 176.000 -0.007 0.000 0.986 1009 Q CA 2.443 58.241 55.803 -0.008 0.000 0.843 1009 Q CB -0.428 28.305 28.738 -0.009 0.000 0.904 1009 Q HN 0.286 nan 8.270 nan 0.000 0.420 1010 V N 2.239 122.148 119.914 -0.008 0.000 2.252 1010 V HA -0.369 3.750 4.120 -0.002 0.000 0.249 1010 V C 2.452 178.542 176.094 -0.006 0.000 1.056 1010 V CA 2.208 64.504 62.300 -0.007 0.000 1.022 1010 V CB -1.285 30.534 31.823 -0.008 0.000 0.641 1010 V HN 0.620 nan 8.190 nan 0.000 0.445 1011 N N 0.466 119.162 118.700 -0.006 0.000 2.064 1011 N HA -0.316 4.423 4.740 -0.002 0.000 0.200 1011 N C 1.671 177.178 175.510 -0.004 0.000 1.028 1011 N CA 2.480 55.527 53.050 -0.005 0.000 0.880 1011 N CB -0.295 38.188 38.487 -0.006 0.000 1.062 1011 N HN 0.691 nan 8.380 nan 0.000 0.454 1012 N N 0.486 119.184 118.700 -0.004 0.000 2.069 1012 N HA -0.180 4.559 4.740 -0.002 0.000 0.191 1012 N C 1.977 177.486 175.510 -0.002 0.000 1.031 1012 N CA 0.772 53.820 53.050 -0.003 0.000 0.852 1012 N CB -0.217 38.268 38.487 -0.003 0.000 1.018 1012 N HN 0.175 nan 8.380 nan 0.000 0.423 1013 L N 1.955 123.176 121.223 -0.003 0.000 2.129 1013 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 1013 L C 2.243 179.112 176.870 -0.002 0.000 1.087 1013 L CA 1.563 56.402 54.840 -0.002 0.000 0.757 1013 L CB -0.321 41.737 42.059 -0.002 0.000 0.896 1013 L HN 0.108 nan 8.230 nan 0.000 0.434 1014 E N -1.106 119.092 120.200 -0.002 0.000 2.110 1014 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 1014 E C 2.067 178.665 176.600 -0.002 0.000 0.988 1014 E CA 1.323 57.721 56.400 -0.002 0.000 0.804 1014 E CB -0.394 29.304 29.700 -0.003 0.000 0.745 1014 E HN 0.524 nan 8.360 nan 0.000 0.458 1015 G N -0.071 108.728 108.800 -0.002 0.000 2.492 1015 G HA2 -0.163 3.795 3.960 -0.002 0.000 0.214 1015 G HA3 -0.163 3.795 3.960 -0.002 0.000 0.214 1015 G C 1.479 176.379 174.900 -0.000 0.000 1.147 1015 G CA 0.228 45.327 45.100 -0.001 0.000 0.809 1015 G HN 0.102 nan 8.290 nan 0.000 0.533 1016 K N 0.278 120.678 120.400 0.000 0.000 2.097 1016 K HA 0.005 4.324 4.320 -0.002 0.000 0.205 1016 K C 2.472 179.073 176.600 0.002 0.000 1.050 1016 K CA 0.803 57.091 56.287 0.001 0.000 0.938 1016 K CB -0.119 32.381 32.500 0.001 0.000 0.718 1016 K HN 0.195 nan 8.250 nan 0.000 0.442 1017 V N 1.940 121.855 119.914 0.001 0.000 2.515 1017 V HA -0.217 3.902 4.120 -0.002 0.000 0.250 1017 V C 1.735 177.830 176.094 0.002 0.000 1.058 1017 V CA 1.590 63.892 62.300 0.002 0.000 1.064 1017 V CB -0.489 31.335 31.823 0.001 0.000 0.675 1017 V HN 0.350 nan 8.190 nan 0.000 0.461 1018 N N 0.038 118.738 118.700 0.001 0.000 2.135 1018 N HA -0.128 4.611 4.740 -0.002 0.000 0.186 1018 N C 1.976 177.487 175.510 0.002 0.000 1.027 1018 N CA 1.362 54.412 53.050 -0.000 0.000 0.849 1018 N CB -0.491 37.995 38.487 -0.002 0.000 1.002 1018 N HN 0.270 nan 8.380 nan 0.000 0.425 1019 K N 0.880 121.281 120.400 0.002 0.000 2.015 1019 K HA -0.091 4.228 4.320 -0.002 0.000 0.216 1019 K C 2.189 178.793 176.600 0.008 0.000 1.052 1019 K CA 1.181 57.471 56.287 0.004 0.000 0.937 1019 K CB -1.109 31.393 32.500 0.004 0.000 0.719 1019 K HN 0.105 nan 8.250 nan 0.000 0.446 1020 V N 0.172 120.091 119.914 0.008 0.000 2.317 1020 V HA -0.224 3.895 4.120 -0.002 0.000 0.251 1020 V C 2.469 178.572 176.094 0.016 0.000 1.065 1020 V CA 2.412 64.719 62.300 0.011 0.000 1.049 1020 V CB -1.029 30.800 31.823 0.009 0.000 0.651 1020 V HN 0.745 nan 8.190 nan 0.000 0.450 1021 G N -1.626 107.183 108.800 0.014 0.000 2.848 1021 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.208 1021 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.208 1021 G C 1.526 176.439 174.900 0.021 0.000 1.152 1021 G CA 0.962 46.073 45.100 0.018 0.000 0.789 1021 G HN 0.613 nan 8.290 nan 0.000 0.531 1022 K N 0.186 120.596 120.400 0.017 0.000 2.313 1022 K HA 0.292 4.611 4.320 -0.002 0.000 0.197 1022 K C 2.230 178.846 176.600 0.028 0.000 1.061 1022 K CA 0.335 56.633 56.287 0.017 0.000 0.980 1022 K CB -0.187 32.318 32.500 0.008 0.000 0.888 1022 K HN 0.156 nan 8.250 nan 0.000 0.502 1023 R N 0.253 120.767 120.500 0.024 0.000 2.275 1023 R HA 0.309 4.648 4.340 -0.002 0.000 0.199 1023 R C 2.225 178.545 176.300 0.033 0.000 0.989 1023 R CA 1.091 57.206 56.100 0.025 0.000 1.016 1023 R CB -0.261 30.050 30.300 0.017 0.000 0.918 1023 R HN 0.505 nan 8.270 nan 0.000 0.473 1024 A N 0.326 123.171 122.820 0.041 0.000 1.878 1024 A HA -0.037 4.282 4.320 -0.002 0.000 0.213 1024 A C 1.303 178.940 177.584 0.088 0.000 1.192 1024 A CA 1.203 53.271 52.037 0.052 0.000 0.619 1024 A CB -0.155 18.875 19.000 0.051 0.000 0.837 1024 A HN 0.101 nan 8.150 nan 0.000 0.446 1025 D N 0.315 120.786 120.400 0.118 0.000 2.178 1025 D HA 0.020 4.659 4.640 -0.002 0.000 0.202 1025 D C 2.117 178.534 176.300 0.195 0.000 0.974 1025 D CA 1.385 55.520 54.000 0.225 0.000 0.841 1025 D CB -0.258 40.623 40.800 0.136 0.000 0.953 1025 D HN 0.400 nan 8.370 nan 0.000 0.478 1026 A N 0.540 123.422 122.820 0.102 0.000 1.897 1026 A HA 0.056 4.375 4.320 -0.002 0.000 0.215 1026 A C 2.366 179.982 177.584 0.052 0.000 1.181 1026 A CA 1.790 53.871 52.037 0.073 0.000 0.620 1026 A CB -1.054 17.973 19.000 0.045 0.000 0.821 1026 A HN 0.283 nan 8.150 nan 0.000 0.443 1027 G N -0.946 107.878 108.800 0.040 0.000 2.469 1027 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.219 1027 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.219 1027 G C 1.581 176.481 174.900 -0.001 0.000 1.150 1027 G CA 1.726 46.836 45.100 0.017 0.000 0.763 1027 G HN 0.418 nan 8.290 nan 0.000 0.561 1028 T N 1.375 115.929 114.554 -0.000 0.000 2.708 1028 T HA 0.051 4.400 4.350 -0.002 0.000 0.266 1028 T C 2.836 177.485 174.700 -0.085 0.000 1.037 1028 T CA 1.546 63.589 62.100 -0.095 0.000 1.146 1028 T CB -0.426 68.305 68.868 -0.228 0.000 0.865 1028 T HN 0.395 nan 8.240 nan 0.000 0.435 1029 A N 1.356 124.188 122.820 0.019 0.000 1.859 1029 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 1029 A C 2.610 180.197 177.584 0.005 0.000 1.198 1029 A CA 2.391 54.452 52.037 0.039 0.000 0.629 1029 A CB -1.254 17.795 19.000 0.082 0.000 0.830 1029 A HN 0.445 nan 8.150 nan 0.000 0.446 1030 S N -0.455 115.249 115.700 0.007 0.000 2.392 1030 S HA -0.136 4.333 4.470 -0.002 0.000 0.232 1030 S C 2.142 176.733 174.600 -0.015 0.000 1.041 1030 S CA 1.402 59.601 58.200 -0.001 0.000 1.026 1030 S CB -0.582 62.619 63.200 0.002 0.000 0.845 1030 S HN 0.845 nan 8.310 nan 0.000 0.465 1031 A N 1.766 124.567 122.820 -0.031 0.000 1.822 1031 A HA 0.004 4.322 4.320 -0.002 0.000 0.214 1031 A C 2.008 179.564 177.584 -0.047 0.000 1.245 1031 A CA 1.365 53.376 52.037 -0.044 0.000 0.608 1031 A CB -1.196 17.765 19.000 -0.065 0.000 0.896 1031 A HN 0.412 nan 8.150 nan 0.000 0.457 1032 L N -0.575 120.605 121.223 -0.071 0.000 2.113 1032 L HA -0.384 3.955 4.340 -0.002 0.000 0.221 1032 L C 3.005 179.857 176.870 -0.030 0.000 1.084 1032 L CA 1.609 56.413 54.840 -0.061 0.000 0.787 1032 L CB -0.964 41.048 42.059 -0.078 0.000 0.893 1032 L HN 0.551 nan 8.230 nan 0.000 0.440 1033 A N 0.159 122.968 122.820 -0.019 0.000 1.849 1033 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 1033 A C 2.461 180.038 177.584 -0.011 0.000 1.202 1033 A CA 2.131 54.163 52.037 -0.008 0.000 0.629 1033 A CB -1.002 17.997 19.000 -0.002 0.000 0.834 1033 A HN 0.433 nan 8.150 nan 0.000 0.447 1034 A N -0.077 122.736 122.820 -0.013 0.000 2.225 1034 A HA 0.018 4.337 4.320 -0.002 0.000 0.215 1034 A C 2.299 179.874 177.584 -0.015 0.000 1.164 1034 A CA 2.010 54.039 52.037 -0.012 0.000 0.710 1034 A CB -0.829 18.164 19.000 -0.011 0.000 0.780 1034 A HN 1.038 nan 8.150 nan 0.000 0.473 1035 S N -1.198 114.490 115.700 -0.021 0.000 2.414 1035 S HA -0.052 4.417 4.470 -0.002 0.000 0.227 1035 S C 1.265 175.854 174.600 -0.018 0.000 1.022 1035 S CA 0.712 58.898 58.200 -0.022 0.000 0.958 1035 S CB -0.090 63.092 63.200 -0.031 0.000 0.797 1035 S HN 0.486 nan 8.310 nan 0.000 0.493 1036 Q N 1.051 120.842 119.800 -0.015 0.000 2.211 1036 Q HA 0.435 4.774 4.340 -0.002 0.000 0.231 1036 Q C -0.540 175.455 176.000 -0.008 0.000 0.865 1036 Q CA -0.060 55.736 55.803 -0.011 0.000 0.997 1036 Q CB 0.168 28.901 28.738 -0.009 0.000 1.101 1036 Q HN 0.556 nan 8.270 nan 0.000 0.468 1037 L N 2.876 124.094 121.223 -0.009 0.000 2.319 1037 L HA 0.238 4.577 4.340 -0.002 0.000 0.280 1037 L C -1.898 174.967 176.870 -0.007 0.000 1.099 1037 L CA -1.557 53.279 54.840 -0.007 0.000 0.828 1037 L CB 0.442 42.498 42.059 -0.006 0.000 1.150 1037 L HN -0.091 nan 8.230 nan 0.000 0.442 1038 P HA 0.055 nan 4.420 nan 0.000 0.269 1038 P C -0.959 176.336 177.300 -0.008 0.000 1.215 1038 P CA -0.271 62.824 63.100 -0.008 0.000 0.780 1038 P CB 0.547 32.243 31.700 -0.006 0.000 0.898 1039 Q N 1.127 120.921 119.800 -0.009 0.000 2.312 1039 Q HA 0.564 4.903 4.340 -0.002 0.000 0.263 1039 Q C -0.715 175.279 176.000 -0.010 0.000 0.995 1039 Q CA -0.924 54.873 55.803 -0.009 0.000 0.853 1039 Q CB 1.841 30.572 28.738 -0.012 0.000 1.300 1039 Q HN 0.583 nan 8.270 nan 0.000 0.448 1040 A N 2.007 124.822 122.820 -0.007 0.000 2.531 1040 A HA 0.135 4.454 4.320 -0.002 0.000 0.236 1040 A C 0.726 178.303 177.584 -0.011 0.000 1.062 1040 A CA 0.733 52.766 52.037 -0.007 0.000 0.760 1040 A CB 0.112 19.110 19.000 -0.004 0.000 0.995 1040 A HN 0.888 nan 8.150 nan 0.000 0.501 1041 T N -0.607 113.940 114.554 -0.012 0.000 3.004 1041 T HA 0.390 4.739 4.350 -0.002 0.000 0.266 1041 T C 0.315 175.006 174.700 -0.015 0.000 0.986 1041 T CA 0.066 62.156 62.100 -0.016 0.000 0.902 1041 T CB -0.095 68.763 68.868 -0.017 0.000 1.118 1041 T HN 0.504 nan 8.240 nan 0.000 0.522 1042 M N 2.145 121.739 119.600 -0.011 0.000 2.311 1042 M HA 0.472 4.951 4.480 -0.002 0.000 0.325 1042 M C -2.855 173.441 176.300 -0.006 0.000 1.061 1042 M CA -2.377 52.918 55.300 -0.009 0.000 0.957 1042 M CB 2.161 34.757 32.600 -0.007 0.000 1.646 1042 M HN -0.228 nan 8.290 nan 0.000 0.434 1043 P HA 0.047 nan 4.420 nan 0.000 0.266 1043 P C 0.824 178.125 177.300 0.002 0.000 1.193 1043 P CA 0.968 64.067 63.100 -0.002 0.000 0.770 1043 P CB 0.514 32.213 31.700 -0.002 0.000 0.836 1044 G N 0.946 109.749 108.800 0.005 0.000 2.220 1044 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.269 1044 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.269 1044 G C 0.264 175.167 174.900 0.005 0.000 0.977 1044 G CA 0.192 45.296 45.100 0.007 0.000 0.634 1044 G HN 0.543 nan 8.290 nan 0.000 0.539 1045 K N 0.238 120.639 120.400 0.003 0.000 2.090 1045 K HA 0.657 4.975 4.320 -0.002 0.000 0.250 1045 K C -0.327 176.275 176.600 0.003 0.000 1.004 1045 K CA -0.180 56.108 56.287 0.002 0.000 0.919 1045 K CB 1.345 33.845 32.500 -0.000 0.000 1.045 1045 K HN 0.119 nan 8.250 nan 0.000 0.471 1046 S N 1.210 116.912 115.700 0.002 0.000 2.547 1046 S HA 0.433 4.902 4.470 -0.002 0.000 0.281 1046 S C -1.114 173.487 174.600 0.001 0.000 1.118 1046 S CA -0.748 57.454 58.200 0.003 0.000 0.947 1046 S CB 1.309 64.511 63.200 0.004 0.000 1.053 1046 S HN 0.566 nan 8.310 nan 0.000 0.482 1047 M N 4.672 124.272 119.600 0.001 0.000 2.106 1047 M HA 0.460 4.939 4.480 -0.002 0.000 0.288 1047 M C -0.976 175.324 176.300 0.000 0.000 0.941 1047 M CA -0.807 54.492 55.300 -0.000 0.000 0.934 1047 M CB 0.946 33.545 32.600 -0.002 0.000 1.551 1047 M HN 0.568 nan 8.290 nan 0.000 0.437 1048 V N 2.728 122.642 119.914 0.000 0.000 2.834 1048 V HA 1.016 5.135 4.120 -0.002 0.000 0.301 1048 V C -0.294 175.800 176.094 -0.000 0.000 1.066 1048 V CA -0.139 62.161 62.300 0.001 0.000 1.052 1048 V CB 0.893 32.717 31.823 0.001 0.000 1.021 1048 V HN 0.993 nan 8.190 nan 0.000 0.480 1049 A N 3.521 126.340 122.820 -0.000 0.000 2.589 1049 A HA 0.813 5.132 4.320 -0.002 0.000 0.296 1049 A C -0.973 176.611 177.584 -0.000 0.000 1.062 1049 A CA -0.116 51.920 52.037 -0.001 0.000 0.686 1049 A CB 1.904 20.903 19.000 -0.002 0.000 1.282 1049 A HN 2.107 nan 8.150 nan 0.000 0.404 1050 I N 0.175 120.745 120.570 -0.000 0.000 2.785 1050 I HA 0.974 5.142 4.170 -0.002 0.000 0.302 1050 I C -0.122 175.995 176.117 0.000 0.000 1.069 1050 I CA 0.115 61.416 61.300 0.000 0.000 1.045 1050 I CB 1.410 39.410 38.000 0.001 0.000 1.236 1050 I HN 2.193 nan 8.210 nan 0.000 0.429 1051 A N 3.638 126.458 122.820 0.001 0.000 2.587 1051 A HA 0.999 5.318 4.320 -0.002 0.000 0.293 1051 A C -0.359 177.227 177.584 0.003 0.000 1.087 1051 A CA -0.113 51.925 52.037 0.001 0.000 0.692 1051 A CB 1.649 20.648 19.000 -0.001 0.000 1.291 1051 A HN 1.953 nan 8.150 nan 0.000 0.407 1052 G N -0.150 108.653 108.800 0.005 0.000 2.612 1052 G HA2 0.742 4.701 3.960 -0.002 0.000 0.298 1052 G HA3 0.742 4.701 3.960 -0.002 0.000 0.298 1052 G C -0.578 174.330 174.900 0.013 0.000 1.336 1052 G CA 0.196 45.301 45.100 0.009 0.000 0.953 1052 G HN 1.757 nan 8.290 nan 0.000 0.482 1053 S N -1.218 114.494 115.700 0.020 0.000 2.661 1053 S HA 0.841 5.310 4.470 -0.002 0.000 0.285 1053 S C -0.679 173.949 174.600 0.047 0.000 1.138 1053 S CA -0.634 57.584 58.200 0.030 0.000 0.855 1053 S CB 2.005 65.220 63.200 0.026 0.000 1.136 1053 S HN 1.586 nan 8.310 nan 0.000 0.484 1054 S N 0.901 116.643 115.700 0.070 0.000 2.775 1054 S HA 0.540 5.009 4.470 -0.002 0.000 0.277 1054 S C -2.015 172.682 174.600 0.162 0.000 1.156 1054 S CA -0.501 57.749 58.200 0.085 0.000 1.081 1054 S CB 0.441 63.672 63.200 0.052 0.000 1.054 1054 S HN 0.798 nan 8.310 nan 0.000 0.482 1055 Y N 4.111 124.411 120.300 -0.001 0.000 2.361 1055 Y HA 0.430 4.979 4.550 -0.001 0.000 0.337 1055 Y C -0.185 175.714 175.900 -0.001 0.000 0.965 1055 Y CA -0.450 57.650 58.100 -0.001 0.000 1.091 1055 Y CB 1.286 39.745 38.460 -0.001 0.000 1.182 1055 Y HN 0.719 nan 8.280 nan 0.000 0.450 1056 Q N 4.373 123.893 119.800 -0.467 0.000 2.426 1056 Q HA -0.219 4.120 4.340 -0.002 0.000 0.359 1056 Q C 1.226 177.129 176.000 -0.162 0.000 1.381 1056 Q CA 1.491 57.064 55.803 -0.384 0.000 1.060 1056 Q CB -1.630 26.773 28.738 -0.557 0.000 1.253 1056 Q HN 1.329 nan 8.270 nan 0.000 0.363 1057 G N -0.486 108.258 108.800 -0.093 0.000 2.196 1057 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.268 1057 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.268 1057 G C 0.187 175.076 174.900 -0.018 0.000 0.975 1057 G CA 1.118 46.191 45.100 -0.046 0.000 0.648 1057 G HN 0.470 nan 8.290 nan 0.000 0.538 1058 Q N -0.129 119.669 119.800 -0.003 0.000 2.348 1058 Q HA 0.697 5.036 4.340 -0.002 0.000 0.271 1058 Q C -0.152 175.879 176.000 0.052 0.000 1.067 1058 Q CA -0.554 55.266 55.803 0.028 0.000 0.839 1058 Q CB 1.057 29.821 28.738 0.042 0.000 1.354 1058 Q HN 0.493 nan 8.270 nan 0.000 0.447 1059 N N -0.637 118.088 118.700 0.043 0.000 2.312 1059 N HA 0.832 5.571 4.740 -0.002 0.000 0.296 1059 N C -1.292 174.241 175.510 0.037 0.000 1.193 1059 N CA -0.824 52.251 53.050 0.042 0.000 0.773 1059 N CB 2.074 40.578 38.487 0.027 0.000 1.435 1059 N HN 0.553 nan 8.380 nan 0.000 0.484 1060 G N -0.069 108.751 108.800 0.033 0.000 2.563 1060 G HA2 0.673 4.632 3.960 -0.002 0.000 0.302 1060 G HA3 0.673 4.632 3.960 -0.002 0.000 0.302 1060 G C -1.809 173.100 174.900 0.015 0.000 1.301 1060 G CA -0.377 44.737 45.100 0.023 0.000 0.965 1060 G HN 0.442 nan 8.290 nan 0.000 0.480 1061 L N 1.597 122.826 121.223 0.011 0.000 2.457 1061 L HA 0.763 5.102 4.340 -0.002 0.000 0.266 1061 L C 0.128 177.001 176.870 0.005 0.000 0.979 1061 L CA -0.339 54.505 54.840 0.007 0.000 0.857 1061 L CB 1.310 43.373 42.059 0.007 0.000 1.213 1061 L HN 0.783 nan 8.230 nan 0.000 0.418 1062 A N 5.569 128.390 122.820 0.002 0.000 2.306 1062 A HA 0.874 5.193 4.320 -0.002 0.000 0.330 1062 A C -0.657 176.928 177.584 0.001 0.000 1.146 1062 A CA -0.475 51.562 52.037 0.001 0.000 0.827 1062 A CB 0.887 19.886 19.000 -0.002 0.000 1.178 1062 A HN 0.640 nan 8.150 nan 0.000 0.490 1063 I N 2.096 122.667 120.570 0.001 0.000 2.540 1063 I HA 0.410 4.579 4.170 -0.002 0.000 0.280 1063 I C 0.401 176.519 176.117 0.001 0.000 1.083 1063 I CA -0.157 61.143 61.300 0.001 0.000 1.080 1063 I CB 1.679 39.680 38.000 0.002 0.000 1.205 1063 I HN 0.782 nan 8.210 nan 0.000 0.459 1064 G N 4.497 113.297 108.800 0.000 0.000 2.568 1064 G HA2 0.800 4.759 3.960 -0.002 0.000 0.313 1064 G HA3 0.800 4.759 3.960 -0.002 0.000 0.313 1064 G C -1.000 173.901 174.900 0.001 0.000 1.227 1064 G CA -0.647 44.453 45.100 0.000 0.000 0.979 1064 G HN 0.407 nan 8.290 nan 0.000 0.486 1065 V N -1.513 118.401 119.914 0.002 0.000 2.925 1065 V HA 0.936 5.055 4.120 -0.002 0.000 0.311 1065 V C -0.247 175.848 176.094 0.003 0.000 1.104 1065 V CA -0.133 62.168 62.300 0.002 0.000 0.954 1065 V CB 1.442 33.267 31.823 0.003 0.000 1.022 1065 V HN 1.387 nan 8.190 nan 0.000 0.427 1066 S N 3.619 119.320 115.700 0.003 0.000 2.811 1066 S HA 0.937 5.406 4.470 -0.002 0.000 0.311 1066 S C -0.588 174.015 174.600 0.005 0.000 1.152 1066 S CA -0.932 57.270 58.200 0.004 0.000 0.864 1066 S CB 2.252 65.453 63.200 0.002 0.000 1.226 1066 S HN 1.488 nan 8.310 nan 0.000 0.541 1067 R N -0.104 120.400 120.500 0.007 0.000 2.736 1067 R HA 0.421 4.760 4.340 -0.002 0.000 0.250 1067 R C -2.155 174.151 176.300 0.010 0.000 1.098 1067 R CA -0.561 55.543 56.100 0.008 0.000 0.978 1067 R CB 0.799 31.104 30.300 0.010 0.000 1.263 1067 R HN 0.821 nan 8.270 nan 0.000 0.460 1068 I N 3.161 123.736 120.570 0.008 0.000 2.498 1068 I HA 0.263 4.432 4.170 -0.002 0.000 0.301 1068 I C 0.910 177.035 176.117 0.014 0.000 0.984 1068 I CA -0.877 60.429 61.300 0.009 0.000 1.204 1068 I CB 2.043 40.044 38.000 0.001 0.000 1.362 1068 I HN 0.801 nan 8.210 nan 0.000 0.471 1069 S N 2.366 118.079 115.700 0.022 0.000 2.580 1069 S HA 0.005 4.474 4.470 -0.002 0.000 0.261 1069 S C 0.486 175.098 174.600 0.019 0.000 1.366 1069 S CA -0.373 57.843 58.200 0.027 0.000 0.996 1069 S CB 0.771 63.996 63.200 0.043 0.000 0.902 1069 S HN 0.590 nan 8.310 nan 0.000 0.566 1070 D N 1.119 121.531 120.400 0.020 0.000 2.178 1070 D HA -0.086 4.553 4.640 -0.002 0.000 0.202 1070 D C 1.448 177.757 176.300 0.014 0.000 0.974 1070 D CA 1.314 55.322 54.000 0.015 0.000 0.841 1070 D CB -0.323 40.486 40.800 0.015 0.000 0.953 1070 D HN 0.778 nan 8.370 nan 0.000 0.478 1071 N N -0.120 118.593 118.700 0.020 0.000 2.313 1071 N HA 0.050 4.789 4.740 -0.002 0.000 0.207 1071 N C 1.016 176.533 175.510 0.012 0.000 1.141 1071 N CA 0.626 53.688 53.050 0.020 0.000 0.830 1071 N CB -0.095 38.410 38.487 0.031 0.000 1.008 1071 N HN 0.042 nan 8.380 nan 0.000 0.481 1072 G N -0.187 108.617 108.800 0.007 0.000 2.390 1072 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.299 1072 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.299 1072 G C 0.838 175.723 174.900 -0.025 0.000 1.002 1072 G CA 1.068 46.164 45.100 -0.007 0.000 0.979 1072 G HN 0.838 nan 8.290 nan 0.000 0.513 1073 K N -1.767 118.626 120.400 -0.012 0.000 2.435 1073 K HA 0.740 5.059 4.320 -0.002 0.000 0.199 1073 K C 0.690 177.273 176.600 -0.028 0.000 1.153 1073 K CA 1.084 57.331 56.287 -0.068 0.000 0.974 1073 K CB 0.927 33.408 32.500 -0.031 0.000 0.997 1073 K HN 0.861 nan 8.250 nan 0.000 0.547 1074 V N 1.408 121.359 119.914 0.061 0.000 2.680 1074 V HA 0.641 4.760 4.120 -0.002 0.000 0.309 1074 V C -1.217 174.912 176.094 0.059 0.000 1.052 1074 V CA -0.961 61.406 62.300 0.110 0.000 0.908 1074 V CB 1.705 33.617 31.823 0.148 0.000 1.001 1074 V HN 0.413 nan 8.190 nan 0.000 0.431 1075 I N 5.784 126.388 120.570 0.057 0.000 2.582 1075 I HA 0.600 4.769 4.170 -0.002 0.000 0.292 1075 I C -0.520 175.618 176.117 0.035 0.000 1.066 1075 I CA -0.618 60.701 61.300 0.032 0.000 1.053 1075 I CB 1.984 39.992 38.000 0.014 0.000 1.241 1075 I HN 0.592 nan 8.210 nan 0.000 0.421 1076 I N 3.250 123.835 120.570 0.026 0.000 2.910 1076 I HA 0.840 5.009 4.170 -0.002 0.000 0.310 1076 I C -0.830 175.295 176.117 0.014 0.000 1.043 1076 I CA -0.734 60.579 61.300 0.023 0.000 1.053 1076 I CB 2.243 40.256 38.000 0.022 0.000 1.242 1076 I HN 0.750 nan 8.210 nan 0.000 0.452 1077 R N 3.535 124.042 120.500 0.012 0.000 2.725 1077 R HA 0.539 4.878 4.340 -0.002 0.000 0.276 1077 R C -2.270 174.034 176.300 0.007 0.000 1.189 1077 R CA -0.810 55.295 56.100 0.007 0.000 1.083 1077 R CB 0.578 30.880 30.300 0.004 0.000 1.262 1077 R HN 0.568 nan 8.270 nan 0.000 0.415 1078 L N 1.555 122.781 121.223 0.006 0.000 2.751 1078 L HA 0.760 5.099 4.340 -0.002 0.000 0.241 1078 L C 0.217 177.089 176.870 0.002 0.000 1.146 1078 L CA -0.304 54.538 54.840 0.005 0.000 0.879 1078 L CB 1.190 43.252 42.059 0.005 0.000 1.687 1078 L HN 1.033 nan 8.230 nan 0.000 0.527 1079 S N -2.084 113.617 115.700 0.002 0.000 2.714 1079 S HA 0.602 5.071 4.470 -0.002 0.000 0.297 1079 S C -0.911 173.689 174.600 0.001 0.000 0.993 1079 S CA -0.487 57.713 58.200 0.001 0.000 0.844 1079 S CB 0.362 63.561 63.200 -0.001 0.000 1.043 1079 S HN 0.941 nan 8.310 nan 0.000 0.457 1080 G N 1.494 110.295 108.800 0.001 0.000 2.557 1080 G HA2 0.699 4.657 3.960 -0.002 0.000 0.310 1080 G HA3 0.699 4.657 3.960 -0.002 0.000 0.310 1080 G C -0.298 174.603 174.900 0.001 0.000 1.328 1080 G CA -0.108 44.993 45.100 0.001 0.000 0.945 1080 G HN 1.371 nan 8.290 nan 0.000 0.494 1081 T N -0.970 113.584 114.554 0.001 0.000 2.940 1081 T HA 0.831 5.180 4.350 -0.002 0.000 0.288 1081 T C -0.231 174.471 174.700 0.003 0.000 1.033 1081 T CA -0.688 61.413 62.100 0.002 0.000 1.033 1081 T CB 2.477 71.345 68.868 -0.000 0.000 1.079 1081 T HN 0.632 nan 8.240 nan 0.000 0.496 1082 T N 0.976 115.533 114.554 0.005 0.000 2.787 1082 T HA 0.695 5.044 4.350 -0.002 0.000 0.297 1082 T C -1.653 173.053 174.700 0.010 0.000 1.221 1082 T CA -0.680 61.424 62.100 0.007 0.000 1.006 1082 T CB 1.476 70.348 68.868 0.006 0.000 1.328 1082 T HN 1.112 nan 8.240 nan 0.000 0.509 1083 N N -0.751 117.956 118.700 0.012 0.000 3.204 1083 N HA 0.320 5.059 4.740 -0.002 0.000 0.285 1083 N C -0.542 174.977 175.510 0.015 0.000 1.536 1083 N CA -0.495 52.564 53.050 0.016 0.000 0.832 1083 N CB 0.537 39.037 38.487 0.022 0.000 1.645 1083 N HN 0.436 nan 8.380 nan 0.000 0.586 1084 S N -1.368 114.343 115.700 0.018 0.000 3.122 1084 S HA 0.171 4.640 4.470 -0.002 0.000 0.249 1084 S C -0.114 174.494 174.600 0.013 0.000 1.334 1084 S CA -0.119 58.089 58.200 0.015 0.000 1.251 1084 S CB -0.654 62.555 63.200 0.015 0.000 1.034 1084 S HN 0.517 nan 8.310 nan 0.000 0.478 1085 Q N -0.520 119.287 119.800 0.013 0.000 1.812 1085 Q HA 0.200 4.539 4.340 -0.002 0.000 0.196 1085 Q C 1.162 177.167 176.000 0.009 0.000 0.679 1085 Q CA 0.805 56.615 55.803 0.011 0.000 0.793 1085 Q CB 0.728 29.474 28.738 0.015 0.000 1.215 1085 Q HN 0.790 nan 8.270 nan 0.000 0.412 1086 G N 1.308 110.113 108.800 0.009 0.000 2.231 1086 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.206 1086 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.206 1086 G C 0.012 174.916 174.900 0.007 0.000 0.996 1086 G CA -0.283 44.821 45.100 0.007 0.000 0.645 1086 G HN -0.039 nan 8.290 nan 0.000 0.498 1087 K N 2.633 123.038 120.400 0.008 0.000 2.312 1087 K HA 0.503 4.822 4.320 -0.002 0.000 0.287 1087 K C 0.998 177.602 176.600 0.007 0.000 1.062 1087 K CA 0.441 56.733 56.287 0.008 0.000 0.934 1087 K CB 1.019 33.524 32.500 0.009 0.000 1.027 1087 K HN 0.598 nan 8.250 nan 0.000 0.478 1088 T N -0.864 113.693 114.554 0.005 0.000 2.810 1088 T HA 0.728 5.077 4.350 -0.002 0.000 0.277 1088 T C 0.411 175.114 174.700 0.004 0.000 0.973 1088 T CA -0.538 61.564 62.100 0.004 0.000 0.949 1088 T CB 1.403 70.273 68.868 0.004 0.000 1.075 1088 T HN 0.536 nan 8.240 nan 0.000 0.537 1089 G N -0.705 108.097 108.800 0.003 0.000 2.691 1089 G HA2 0.529 4.487 3.960 -0.002 0.000 0.298 1089 G HA3 0.529 4.487 3.960 -0.002 0.000 0.298 1089 G C -1.864 173.036 174.900 0.001 0.000 1.471 1089 G CA -0.634 44.467 45.100 0.002 0.000 0.912 1089 G HN 0.854 nan 8.290 nan 0.000 0.553 1090 V N 0.388 120.303 119.914 0.001 0.000 2.604 1090 V HA 0.907 5.026 4.120 -0.002 0.000 0.305 1090 V C 0.093 176.188 176.094 0.001 0.000 1.043 1090 V CA -0.209 62.092 62.300 0.001 0.000 0.888 1090 V CB 1.612 33.436 31.823 0.002 0.000 0.995 1090 V HN 1.705 nan 8.190 nan 0.000 0.429 1091 A N 3.667 126.487 122.820 0.001 0.000 2.456 1091 A HA 0.921 5.239 4.320 -0.002 0.000 0.288 1091 A C -0.652 176.934 177.584 0.003 0.000 1.042 1091 A CA -0.025 52.013 52.037 0.001 0.000 0.738 1091 A CB 1.525 20.525 19.000 -0.001 0.000 1.266 1091 A HN 1.458 nan 8.150 nan 0.000 0.407 1092 A N 1.422 124.245 122.820 0.005 0.000 2.365 1092 A HA 0.966 5.285 4.320 -0.002 0.000 0.318 1092 A C 0.226 177.815 177.584 0.009 0.000 1.091 1092 A CA -0.033 52.008 52.037 0.007 0.000 0.763 1092 A CB 1.542 20.546 19.000 0.008 0.000 1.248 1092 A HN 2.071 nan 8.150 nan 0.000 0.442 1093 G N -0.987 107.819 108.800 0.011 0.000 2.714 1093 G HA2 0.738 4.697 3.960 -0.002 0.000 0.292 1093 G HA3 0.738 4.697 3.960 -0.002 0.000 0.292 1093 G C -1.445 173.468 174.900 0.022 0.000 1.308 1093 G CA -0.511 44.598 45.100 0.015 0.000 0.964 1093 G HN 1.819 nan 8.290 nan 0.000 0.484 1094 V N -1.001 118.931 119.914 0.031 0.000 3.036 1094 V HA 0.847 4.966 4.120 -0.002 0.000 0.288 1094 V C -0.417 175.715 176.094 0.064 0.000 1.407 1094 V CA 0.440 62.767 62.300 0.045 0.000 0.983 1094 V CB 1.871 33.722 31.823 0.047 0.000 1.128 1094 V HN 1.771 nan 8.190 nan 0.000 0.439 1095 G N 3.552 112.403 108.800 0.084 0.000 2.704 1095 G HA2 0.632 4.590 3.960 -0.002 0.000 0.293 1095 G HA3 0.632 4.590 3.960 -0.002 0.000 0.293 1095 G C -2.480 172.532 174.900 0.187 0.000 1.421 1095 G CA -0.621 44.548 45.100 0.115 0.000 0.870 1095 G HN 1.276 nan 8.290 nan 0.000 0.492 1096 Y N 1.139 121.500 120.300 0.100 0.000 2.338 1096 Y HA 0.573 5.122 4.550 -0.003 0.000 0.333 1096 Y C 0.018 176.047 175.900 0.215 0.000 0.968 1096 Y CA -0.813 57.387 58.100 0.167 0.000 1.123 1096 Y CB 1.617 40.203 38.460 0.211 0.000 1.165 1096 Y HN 0.741 nan 8.280 nan 0.000 0.452 1097 Q N 4.852 124.416 119.800 -0.393 0.000 2.297 1097 Q HA 0.795 5.134 4.340 -0.002 0.000 0.268 1097 Q C -1.346 174.472 176.000 -0.303 0.000 1.045 1097 Q CA -0.779 54.804 55.803 -0.368 0.000 0.861 1097 Q CB 2.589 31.160 28.738 -0.278 0.000 1.344 1097 Q HN 0.735 nan 8.270 nan 0.000 0.452 1098 W N 0.000 121.143 121.300 -0.261 0.000 2.388 1098 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 1098 W CA 0.000 57.241 57.345 -0.174 0.000 1.226 1098 W CB 0.000 29.394 29.460 -0.110 0.000 1.126 1098 W HN 0.000 nan 8.180 nan 0.000 0.535