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 1awr_1_B DATA FIRST_RESID 1002 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 1002 V HA 0.000 nan 4.120 nan 0.000 0.244 1002 V C 0.000 176.101 176.094 0.012 0.000 1.182 1002 V CA 0.000 62.307 62.300 0.011 0.000 1.235 1002 V CB 0.000 31.833 31.823 0.017 0.000 1.184 1003 N N 3.850 122.554 118.700 0.006 0.000 2.437 1003 N HA 0.568 5.308 4.740 -0.000 0.000 0.243 1003 N C -2.817 172.672 175.510 -0.035 0.000 1.041 1003 N CA -1.236 51.808 53.050 -0.011 0.000 0.940 1003 N CB 1.335 39.812 38.487 -0.015 0.000 1.133 1003 N HN 0.376 nan 8.380 nan 0.000 0.506 1004 P HA 0.003 nan 4.420 nan 0.000 0.266 1004 P C -0.838 176.434 177.300 -0.047 0.000 1.193 1004 P CA 0.198 63.285 63.100 -0.022 0.000 0.770 1004 P CB 0.663 32.360 31.700 -0.005 0.000 0.836 1005 T N 1.927 116.473 114.554 -0.013 0.000 2.864 1005 T HA 0.469 4.819 4.350 -0.000 0.000 0.299 1005 T C -0.126 174.621 174.700 0.078 0.000 1.011 1005 T CA -0.498 61.600 62.100 -0.003 0.000 0.975 1005 T CB 0.517 69.378 68.868 -0.011 0.000 0.962 1005 T HN 0.239 nan 8.240 nan 0.000 0.448 1006 V N 1.337 121.319 119.914 0.113 0.000 3.103 1006 V HA 1.032 5.152 4.120 -0.000 0.000 0.318 1006 V C -0.870 175.406 176.094 0.303 0.000 1.114 1006 V CA -1.322 61.085 62.300 0.179 0.000 1.020 1006 V CB 1.629 33.528 31.823 0.127 0.000 1.085 1006 V HN 0.795 nan 8.190 nan 0.000 0.446 1007 F N -0.909 119.130 119.950 0.148 0.000 2.662 1007 F HA 0.909 5.436 4.527 -0.000 0.000 0.312 1007 F C -1.998 174.027 175.800 0.376 0.000 1.113 1007 F CA -1.379 56.675 58.000 0.090 0.000 0.951 1007 F CB 1.760 40.761 39.000 0.003 0.000 1.344 1007 F HN 0.437 nan 8.300 nan 0.000 0.462 1008 F N 1.302 121.474 119.950 0.369 0.000 2.518 1008 F HA 0.366 4.893 4.527 -0.000 0.000 0.323 1008 F C -0.657 175.337 175.800 0.323 0.000 1.129 1008 F CA -1.543 56.632 58.000 0.292 0.000 0.920 1008 F CB 1.753 41.005 39.000 0.421 0.000 1.160 1008 F HN 0.472 nan 8.300 nan 0.000 0.440 1009 D N 4.530 125.214 120.400 0.473 0.000 2.428 1009 D HA 0.247 4.887 4.640 -0.000 0.000 0.221 1009 D C 0.173 176.624 176.300 0.253 0.000 1.123 1009 D CA -0.072 54.129 54.000 0.336 0.000 0.869 1009 D CB 1.341 42.323 40.800 0.303 0.000 1.032 1009 D HN 0.096 nan 8.370 nan 0.000 0.506 1010 I N 1.709 122.418 120.570 0.233 0.000 2.519 1010 I HA 0.357 4.527 4.170 -0.000 0.000 0.287 1010 I C 0.682 176.883 176.117 0.140 0.000 1.047 1010 I CA -0.760 60.660 61.300 0.199 0.000 1.381 1010 I CB 0.822 38.925 38.000 0.172 0.000 1.417 1010 I HN 0.238 nan 8.210 nan 0.000 0.540 1011 A N 6.221 129.120 122.820 0.132 0.000 2.393 1011 A HA 0.707 5.027 4.320 -0.000 0.000 0.306 1011 A C -1.004 176.625 177.584 0.074 0.000 1.050 1011 A CA -0.496 51.596 52.037 0.092 0.000 0.724 1011 A CB 1.588 20.637 19.000 0.080 0.000 1.248 1011 A HN 0.369 nan 8.150 nan 0.000 0.424 1012 V N 2.827 122.758 119.914 0.028 0.000 2.313 1012 V HA 0.390 4.510 4.120 -0.000 0.000 0.278 1012 V C -0.706 175.345 176.094 -0.071 0.000 1.017 1012 V CA -0.246 62.026 62.300 -0.046 0.000 0.823 1012 V CB 0.458 32.196 31.823 -0.143 0.000 1.010 1012 V HN 0.991 nan 8.190 nan 0.000 0.443 1013 D N 4.725 125.096 120.400 -0.047 0.000 2.760 1013 D HA -0.138 4.502 4.640 -0.000 0.000 0.244 1013 D C 1.278 177.569 176.300 -0.015 0.000 1.123 1013 D CA 1.792 55.769 54.000 -0.039 0.000 0.719 1013 D CB -1.109 39.648 40.800 -0.073 0.000 1.045 1013 D HN 1.164 nan 8.370 nan 0.000 0.426 1014 G N 0.001 108.806 108.800 0.008 0.000 2.855 1014 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.231 1014 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.231 1014 G C 0.239 175.152 174.900 0.020 0.000 1.242 1014 G CA 0.576 45.686 45.100 0.017 0.000 0.789 1014 G HN 0.665 nan 8.290 nan 0.000 0.517 1015 E N 3.719 123.924 120.200 0.008 0.000 2.493 1015 E HA 0.156 4.506 4.350 -0.000 0.000 0.255 1015 E C -2.073 174.546 176.600 0.031 0.000 0.999 1015 E CA -0.978 55.430 56.400 0.014 0.000 0.934 1015 E CB 0.605 30.305 29.700 -0.001 0.000 0.940 1015 E HN 0.363 nan 8.360 nan 0.000 0.473 1016 P HA -0.025 nan 4.420 nan 0.000 0.276 1016 P C 0.486 177.819 177.300 0.055 0.000 1.264 1016 P CA -0.177 62.957 63.100 0.058 0.000 0.769 1016 P CB 0.997 32.732 31.700 0.058 0.000 0.840 1017 L N 4.136 125.400 121.223 0.069 0.000 2.049 1017 L HA 0.326 4.666 4.340 -0.000 0.000 0.203 1017 L C 0.939 177.846 176.870 0.062 0.000 1.074 1017 L CA 2.206 57.092 54.840 0.076 0.000 0.749 1017 L CB -0.822 41.298 42.059 0.102 0.000 0.907 1017 L HN 0.668 nan 8.230 nan 0.000 0.439 1018 G N -1.415 107.424 108.800 0.064 0.000 2.355 1018 G HA2 0.271 4.231 3.960 -0.000 0.000 0.296 1018 G HA3 0.271 4.231 3.960 -0.000 0.000 0.296 1018 G C -1.591 173.343 174.900 0.058 0.000 1.507 1018 G CA -0.712 44.414 45.100 0.043 0.000 0.823 1018 G HN 0.220 nan 8.290 nan 0.000 0.569 1019 R N -0.788 119.729 120.500 0.028 0.000 2.500 1019 R HA 0.720 5.060 4.340 -0.000 0.000 0.277 1019 R C -1.162 175.128 176.300 -0.017 0.000 1.026 1019 R CA -0.618 55.507 56.100 0.043 0.000 1.058 1019 R CB 1.706 31.992 30.300 -0.024 0.000 1.078 1019 R HN 0.784 nan 8.270 nan 0.000 0.509 1020 V N 4.276 124.177 119.914 -0.022 0.000 2.488 1020 V HA 0.352 4.472 4.120 -0.000 0.000 0.293 1020 V C -0.989 174.778 176.094 -0.545 0.000 1.027 1020 V CA -0.322 61.826 62.300 -0.253 0.000 0.862 1020 V CB 1.750 33.449 31.823 -0.207 0.000 1.008 1020 V HN 0.993 nan 8.190 nan 0.000 0.428 1021 S N 6.432 121.799 115.700 -0.554 0.000 2.654 1021 S HA 0.878 5.348 4.470 -0.000 0.000 0.283 1021 S C -0.878 173.192 174.600 -0.883 0.000 1.180 1021 S CA -0.515 57.364 58.200 -0.534 0.000 1.021 1021 S CB 1.580 64.644 63.200 -0.227 0.000 1.018 1021 S HN 0.561 nan 8.310 nan 0.000 0.532 1022 F N -0.229 119.586 119.950 -0.226 0.000 2.576 1022 F HA 0.531 5.058 4.527 -0.000 0.000 0.313 1022 F C 0.151 175.717 175.800 -0.390 0.000 1.078 1022 F CA -0.909 56.862 58.000 -0.381 0.000 0.921 1022 F CB 1.797 40.455 39.000 -0.571 0.000 1.232 1022 F HN 0.724 nan 8.300 nan 0.000 0.459 1023 E N 2.858 122.856 120.200 -0.337 0.000 2.197 1023 E HA 0.480 4.830 4.350 -0.000 0.000 0.281 1023 E C -1.465 174.724 176.600 -0.686 0.000 0.995 1023 E CA -0.527 55.580 56.400 -0.489 0.000 0.808 1023 E CB 0.992 30.293 29.700 -0.665 0.000 1.093 1023 E HN 0.648 nan 8.360 nan 0.000 0.394 1024 L N 5.746 126.695 121.223 -0.457 0.000 2.287 1024 L HA 0.282 4.622 4.340 -0.000 0.000 0.280 1024 L C -0.387 176.340 176.870 -0.239 0.000 1.055 1024 L CA -0.826 53.779 54.840 -0.391 0.000 0.863 1024 L CB 0.137 42.086 42.059 -0.183 0.000 1.245 1024 L HN 0.665 nan 8.230 nan 0.000 0.432 1025 F N 2.399 122.285 119.950 -0.106 0.000 2.538 1025 F HA -0.057 4.470 4.527 -0.000 0.000 0.363 1025 F C 1.801 177.595 175.800 -0.010 0.000 1.227 1025 F CA 0.235 58.205 58.000 -0.050 0.000 1.272 1025 F CB -0.764 38.208 39.000 -0.048 0.000 1.734 1025 F HN 0.616 nan 8.300 nan 0.000 0.685 1026 A N 1.007 123.902 122.820 0.126 0.000 1.958 1026 A HA -0.300 4.020 4.320 -0.000 0.000 0.221 1026 A C 2.182 179.816 177.584 0.083 0.000 1.178 1026 A CA 2.182 54.272 52.037 0.088 0.000 0.642 1026 A CB -0.545 18.485 19.000 0.050 0.000 0.816 1026 A HN 0.581 nan 8.150 nan 0.000 0.453 1027 D N -0.313 120.140 120.400 0.089 0.000 2.183 1027 D HA -0.119 4.521 4.640 -0.000 0.000 0.203 1027 D C 1.618 177.941 176.300 0.038 0.000 0.969 1027 D CA 1.649 55.682 54.000 0.054 0.000 0.842 1027 D CB -0.387 40.440 40.800 0.045 0.000 0.957 1027 D HN 0.586 nan 8.370 nan 0.000 0.484 1028 K N -0.190 120.241 120.400 0.051 0.000 2.244 1028 K HA 0.200 4.519 4.320 -0.000 0.000 0.200 1028 K C 0.210 176.829 176.600 0.032 0.000 1.052 1028 K CA 0.452 56.743 56.287 0.007 0.000 0.980 1028 K CB 1.098 33.558 32.500 -0.067 0.000 0.838 1028 K HN -0.009 nan 8.250 nan 0.000 0.481 1029 V N 2.936 122.907 119.914 0.096 0.000 2.384 1029 V HA 0.132 4.252 4.120 -0.000 0.000 0.257 1029 V C -2.185 173.990 176.094 0.134 0.000 0.969 1029 V CA -1.142 61.228 62.300 0.117 0.000 0.910 1029 V CB 0.942 32.880 31.823 0.192 0.000 1.150 1029 V HN 0.032 nan 8.190 nan 0.000 0.481 1030 P HA -0.110 nan 4.420 nan 0.000 0.220 1030 P C 1.449 178.789 177.300 0.066 0.000 1.152 1030 P CA 1.019 64.160 63.100 0.068 0.000 0.812 1030 P CB 0.786 32.504 31.700 0.030 0.000 0.792 1031 K N 0.029 120.447 120.400 0.031 0.000 2.044 1031 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 1031 K C 1.980 178.619 176.600 0.064 0.000 1.049 1031 K CA 1.737 58.004 56.287 -0.034 0.000 0.945 1031 K CB -0.721 31.686 32.500 -0.154 0.000 0.724 1031 K HN -0.093 nan 8.250 nan 0.000 0.440 1032 T N 0.535 115.186 114.554 0.162 0.000 2.770 1032 T HA -0.006 4.344 4.350 -0.000 0.000 0.263 1032 T C 1.943 176.930 174.700 0.480 0.000 1.039 1032 T CA 1.168 63.455 62.100 0.311 0.000 1.142 1032 T CB -0.343 68.681 68.868 0.262 0.000 0.868 1032 T HN 0.393 nan 8.240 nan 0.000 0.435 1033 A N 1.424 124.510 122.820 0.443 0.000 1.969 1033 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 1033 A C 2.299 180.033 177.584 0.251 0.000 1.169 1033 A CA 1.214 53.465 52.037 0.358 0.000 0.635 1033 A CB -0.394 18.699 19.000 0.155 0.000 0.810 1033 A HN 0.255 nan 8.150 nan 0.000 0.445 1034 E N 0.405 120.721 120.200 0.195 0.000 2.106 1034 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 1034 E C 1.804 178.462 176.600 0.097 0.000 0.984 1034 E CA 1.191 57.671 56.400 0.132 0.000 0.806 1034 E CB -0.410 29.371 29.700 0.135 0.000 0.750 1034 E HN 0.712 nan 8.360 nan 0.000 0.458 1035 N N -0.338 118.419 118.700 0.095 0.000 2.043 1035 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 1035 N C 1.780 177.384 175.510 0.157 0.000 1.037 1035 N CA 1.443 54.468 53.050 -0.043 0.000 0.851 1035 N CB -0.486 37.963 38.487 -0.063 0.000 1.027 1035 N HN 0.079 nan 8.380 nan 0.000 0.422 1036 F N 1.355 121.448 119.950 0.237 0.000 2.161 1036 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 1036 F C 2.599 178.467 175.800 0.113 0.000 1.089 1036 F CA 1.233 59.406 58.000 0.289 0.000 1.282 1036 F CB -0.203 38.893 39.000 0.160 0.000 1.010 1036 F HN 0.043 nan 8.300 nan 0.000 0.485 1037 R N 0.659 121.285 120.500 0.209 0.000 2.073 1037 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 1037 R C 2.198 178.476 176.300 -0.036 0.000 1.134 1037 R CA 1.562 57.705 56.100 0.072 0.000 0.952 1037 R CB -1.011 29.325 30.300 0.060 0.000 0.850 1037 R HN 0.365 nan 8.270 nan 0.000 0.433 1038 A N 0.430 123.201 122.820 -0.081 0.000 1.970 1038 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 1038 A C 2.370 179.776 177.584 -0.298 0.000 1.170 1038 A CA 0.630 52.558 52.037 -0.183 0.000 0.645 1038 A CB -0.285 18.588 19.000 -0.212 0.000 0.816 1038 A HN 0.298 nan 8.150 nan 0.000 0.447 1039 L N -0.757 120.285 121.223 -0.302 0.000 2.156 1039 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 1039 L C 2.643 179.290 176.870 -0.371 0.000 1.095 1039 L CA 1.091 55.638 54.840 -0.488 0.000 0.770 1039 L CB -0.153 41.539 42.059 -0.613 0.000 0.914 1039 L HN 0.297 nan 8.230 nan 0.000 0.439 1040 S N -1.028 114.569 115.700 -0.172 0.000 2.406 1040 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 1040 S C 2.039 176.559 174.600 -0.132 0.000 1.020 1040 S CA 1.619 59.777 58.200 -0.069 0.000 0.965 1040 S CB -0.109 63.055 63.200 -0.061 0.000 0.798 1040 S HN 0.632 nan 8.310 nan 0.000 0.488 1041 T N -1.775 112.683 114.554 -0.160 0.000 3.009 1041 T HA 0.290 4.639 4.350 -0.000 0.000 0.258 1041 T C 1.646 176.240 174.700 -0.177 0.000 1.063 1041 T CA 1.118 63.129 62.100 -0.148 0.000 1.139 1041 T CB -0.363 68.433 68.868 -0.119 0.000 0.890 1041 T HN 0.532 nan 8.240 nan 0.000 0.471 1042 G N 2.252 110.898 108.800 -0.256 0.000 2.148 1042 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 1042 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 1042 G C 0.472 175.235 174.900 -0.228 0.000 0.981 1042 G CA 0.594 45.529 45.100 -0.274 0.000 0.670 1042 G HN 0.849 nan 8.290 nan 0.000 0.528 1043 E N -0.624 119.448 120.200 -0.214 0.000 2.502 1043 E HA 0.305 4.655 4.350 -0.000 0.000 0.194 1043 E C 1.826 178.310 176.600 -0.194 0.000 1.062 1043 E CA 0.771 57.075 56.400 -0.161 0.000 0.867 1043 E CB 0.079 29.706 29.700 -0.122 0.000 0.888 1043 E HN 0.239 nan 8.360 nan 0.000 0.510 1044 K N -0.406 119.803 120.400 -0.319 0.000 2.360 1044 K HA 0.276 4.596 4.320 -0.000 0.000 0.196 1044 K C 1.079 177.482 176.600 -0.329 0.000 1.049 1044 K CA 0.623 56.675 56.287 -0.391 0.000 1.049 1044 K CB 1.114 33.197 32.500 -0.696 0.000 0.881 1044 K HN 0.287 nan 8.250 nan 0.000 0.542 1045 G N -0.084 108.554 108.800 -0.270 0.000 2.253 1045 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.209 1045 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.209 1045 G C 0.117 175.027 174.900 0.016 0.000 0.997 1045 G CA 0.169 45.236 45.100 -0.055 0.000 0.640 1045 G HN 0.241 nan 8.290 nan 0.000 0.496 1046 F N -1.757 118.032 119.950 -0.268 0.000 2.980 1046 F HA 0.922 5.449 4.527 -0.000 0.000 0.335 1046 F C 0.664 176.092 175.800 -0.621 0.000 1.210 1046 F CA -0.785 56.948 58.000 -0.445 0.000 0.986 1046 F CB 0.746 39.438 39.000 -0.513 0.000 1.469 1046 F HN 1.401 nan 8.300 nan 0.000 0.519 1047 G N -1.044 107.211 108.800 -0.908 0.000 2.357 1047 G HA2 0.045 4.005 3.960 -0.000 0.000 0.289 1047 G HA3 0.045 4.005 3.960 -0.000 0.000 0.289 1047 G C -1.131 173.302 174.900 -0.779 0.000 1.302 1047 G CA -0.432 44.058 45.100 -1.015 0.000 0.936 1047 G HN 0.763 nan 8.290 nan 0.000 0.513 1048 Y N 0.679 120.825 120.300 -0.257 0.000 2.497 1048 Y HA 0.135 4.685 4.550 -0.000 0.000 0.292 1048 Y C 2.012 177.779 175.900 -0.222 0.000 1.137 1048 Y CA 1.112 59.120 58.100 -0.154 0.000 1.285 1048 Y CB 0.005 38.301 38.460 -0.274 0.000 0.991 1048 Y HN 0.474 nan 8.280 nan 0.000 0.556 1049 K N 0.678 121.022 120.400 -0.093 0.000 2.453 1049 K HA 0.184 4.503 4.320 -0.000 0.000 0.280 1049 K C 1.204 177.788 176.600 -0.027 0.000 1.045 1049 K CA 1.057 57.293 56.287 -0.084 0.000 1.059 1049 K CB -0.203 32.244 32.500 -0.088 0.000 0.901 1049 K HN 0.505 nan 8.250 nan 0.000 0.475 1050 G N 2.348 111.146 108.800 -0.002 0.000 2.258 1050 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.233 1050 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.233 1050 G C 0.115 175.076 174.900 0.101 0.000 1.006 1050 G CA 0.283 45.413 45.100 0.050 0.000 0.620 1050 G HN 0.905 nan 8.290 nan 0.000 0.511 1051 S N 0.127 115.887 115.700 0.099 0.000 2.587 1051 S HA 0.542 5.012 4.470 -0.000 0.000 0.260 1051 S C 0.904 175.575 174.600 0.120 0.000 1.353 1051 S CA 0.344 58.631 58.200 0.144 0.000 0.995 1051 S CB 1.211 64.501 63.200 0.149 0.000 0.912 1051 S HN 1.903 nan 8.310 nan 0.000 0.568 1052 C N -0.609 118.778 119.300 0.144 0.000 2.822 1052 C HA 0.834 5.294 4.460 -0.000 0.000 0.341 1052 C C -0.626 174.405 174.990 0.068 0.000 1.301 1052 C CA -1.299 57.823 59.018 0.173 0.000 1.706 1052 C CB -0.182 27.686 27.740 0.214 0.000 2.178 1052 C HN 0.738 nan 8.230 nan 0.000 0.481 1053 F N 2.120 122.136 119.950 0.111 0.000 2.329 1053 F HA 0.332 4.859 4.527 -0.000 0.000 0.362 1053 F C 2.057 177.855 175.800 -0.003 0.000 1.113 1053 F CA -0.312 57.696 58.000 0.013 0.000 1.212 1053 F CB 0.016 39.051 39.000 0.058 0.000 1.509 1053 F HN 0.784 nan 8.300 nan 0.000 0.546 1054 H N 1.270 120.402 119.070 0.104 0.000 2.491 1054 H HA 0.037 4.593 4.556 -0.000 0.000 0.290 1054 H C 0.493 175.877 175.328 0.093 0.000 1.050 1054 H CA 0.515 56.617 56.048 0.089 0.000 1.309 1054 H CB 0.322 30.108 29.762 0.041 0.000 1.392 1054 H HN 0.393 nan 8.280 nan 0.000 0.554 1055 R N 0.844 121.169 120.500 -0.292 0.000 2.468 1055 R HA 0.493 4.833 4.340 -0.000 0.000 0.302 1055 R C -1.579 174.699 176.300 -0.037 0.000 1.041 1055 R CA -0.400 55.634 56.100 -0.110 0.000 0.899 1055 R CB 0.949 31.167 30.300 -0.137 0.000 1.167 1055 R HN 0.120 nan 8.270 nan 0.000 0.483 1056 I N 6.588 127.186 120.570 0.047 0.000 2.468 1056 I HA 0.359 4.529 4.170 -0.000 0.000 0.285 1056 I C -0.479 175.682 176.117 0.074 0.000 1.039 1056 I CA -0.686 60.652 61.300 0.064 0.000 1.074 1056 I CB 2.084 40.138 38.000 0.090 0.000 1.228 1056 I HN 0.502 nan 8.210 nan 0.000 0.436 1057 I N 7.951 128.571 120.570 0.084 0.000 2.359 1057 I HA 0.320 4.490 4.170 -0.000 0.000 0.284 1057 I C -2.352 173.855 176.117 0.149 0.000 1.018 1057 I CA -2.054 59.333 61.300 0.145 0.000 1.173 1057 I CB 1.530 39.695 38.000 0.275 0.000 1.326 1057 I HN 0.162 nan 8.210 nan 0.000 0.462 1058 P HA -0.019 nan 4.420 nan 0.000 0.260 1058 P C 0.952 178.322 177.300 0.118 0.000 1.172 1058 P CA 0.968 64.113 63.100 0.075 0.000 0.760 1058 P CB 0.500 32.223 31.700 0.039 0.000 0.773 1059 G N 1.950 110.822 108.800 0.120 0.000 2.205 1059 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.261 1059 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.261 1059 G C 0.387 175.455 174.900 0.279 0.000 0.980 1059 G CA 0.197 45.389 45.100 0.154 0.000 0.632 1059 G HN 0.500 nan 8.290 nan 0.000 0.533 1060 F N 0.768 120.777 119.950 0.098 0.000 2.480 1060 F HA 0.743 5.270 4.527 -0.000 0.000 0.258 1060 F C 0.763 176.645 175.800 0.137 0.000 0.941 1060 F CA 1.622 59.707 58.000 0.142 0.000 1.085 1060 F CB 0.103 39.176 39.000 0.122 0.000 1.222 1060 F HN 0.498 nan 8.300 nan 0.000 0.724 1061 M N -0.698 118.806 119.600 -0.159 0.000 3.147 1061 M HA 0.486 4.966 4.480 -0.000 0.000 0.276 1061 M C -1.927 174.330 176.300 -0.072 0.000 1.211 1061 M CA -1.290 53.895 55.300 -0.193 0.000 0.820 1061 M CB 1.677 34.026 32.600 -0.420 0.000 1.621 1061 M HN -0.069 nan 8.290 nan 0.000 0.507 1062 C N 1.088 120.428 119.300 0.066 0.000 2.364 1062 C HA 0.802 5.262 4.460 -0.000 0.000 0.324 1062 C C -0.830 174.346 174.990 0.309 0.000 1.234 1062 C CA -0.387 58.733 59.018 0.170 0.000 1.417 1062 C CB 1.177 28.986 27.740 0.116 0.000 2.101 1062 C HN 0.834 nan 8.230 nan 0.000 0.466 1063 Q N 1.713 121.589 119.800 0.128 0.000 2.312 1063 Q HA 0.698 5.038 4.340 -0.000 0.000 0.263 1063 Q C -0.047 175.625 176.000 -0.547 0.000 0.995 1063 Q CA -0.047 55.662 55.803 -0.157 0.000 0.853 1063 Q CB 1.905 30.482 28.738 -0.268 0.000 1.300 1063 Q HN 0.998 nan 8.270 nan 0.000 0.448 1064 G N 0.086 108.261 108.800 -1.041 0.000 2.947 1064 G HA2 0.591 4.551 3.960 -0.000 0.000 0.293 1064 G HA3 0.591 4.551 3.960 -0.000 0.000 0.293 1064 G C 0.171 174.474 174.900 -0.995 0.000 1.243 1064 G CA -0.091 44.319 45.100 -1.149 0.000 0.802 1064 G HN 1.052 nan 8.290 nan 0.000 0.560 1065 G N -0.763 107.779 108.800 -0.430 0.000 2.213 1065 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.236 1065 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.236 1065 G C 0.204 175.143 174.900 0.065 0.000 0.991 1065 G CA 0.700 45.951 45.100 0.251 0.000 0.629 1065 G HN 0.894 nan 8.290 nan 0.000 0.517 1066 D N 1.160 121.504 120.400 -0.094 0.000 2.470 1066 D HA 0.433 5.073 4.640 -0.000 0.000 0.226 1066 D C 1.452 177.493 176.300 -0.431 0.000 1.196 1066 D CA -0.716 53.094 54.000 -0.317 0.000 0.979 1066 D CB -0.661 39.940 40.800 -0.332 0.000 1.059 1066 D HN 0.341 nan 8.370 nan 0.000 0.515 1067 F N 0.842 120.613 119.950 -0.299 0.000 2.765 1067 F HA 0.154 4.680 4.527 -0.000 0.000 0.302 1067 F C 1.751 177.224 175.800 -0.546 0.000 1.111 1067 F CA 0.220 57.937 58.000 -0.472 0.000 1.359 1067 F CB -0.697 38.194 39.000 -0.182 0.000 1.097 1067 F HN 0.152 nan 8.300 nan 0.000 0.577 1068 T N -1.919 112.403 114.554 -0.387 0.000 2.988 1068 T HA 0.205 4.555 4.350 -0.000 0.000 0.240 1068 T C 1.874 176.577 174.700 0.005 0.000 1.014 1068 T CA 0.304 62.339 62.100 -0.109 0.000 1.155 1068 T CB -0.221 68.570 68.868 -0.129 0.000 0.872 1068 T HN 0.301 nan 8.240 nan 0.000 0.440 1069 R N -0.330 120.135 120.500 -0.059 0.000 2.307 1069 R HA 0.215 4.555 4.340 -0.000 0.000 0.200 1069 R C -0.333 176.104 176.300 0.229 0.000 0.893 1069 R CA 0.142 56.302 56.100 0.100 0.000 1.042 1069 R CB 0.123 30.406 30.300 -0.028 0.000 1.059 1069 R HN 0.540 nan 8.270 nan 0.000 0.530 1070 H N 0.718 119.708 119.070 -0.135 0.000 2.750 1070 H HA -0.128 4.427 4.556 -0.000 0.000 0.327 1070 H C -0.036 175.141 175.328 -0.252 0.000 1.199 1070 H CA 0.979 56.945 56.048 -0.137 0.000 1.149 1070 H CB -1.774 27.969 29.762 -0.033 0.000 1.543 1070 H HN 0.538 nan 8.280 nan 0.000 0.427 1071 N N -2.854 115.587 118.700 -0.433 0.000 1.874 1071 N HA 0.135 4.874 4.740 -0.000 0.000 0.244 1071 N C 1.341 176.467 175.510 -0.639 0.000 1.422 1071 N CA 0.807 53.551 53.050 -0.509 0.000 0.727 1071 N CB 0.268 38.656 38.487 -0.166 0.000 1.128 1071 N HN 0.742 nan 8.380 nan 0.000 0.566 1072 G N -0.724 107.729 108.800 -0.578 0.000 2.480 1072 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.193 1072 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.193 1072 G C 0.656 175.471 174.900 -0.141 0.000 1.004 1072 G CA 0.375 45.334 45.100 -0.236 0.000 0.696 1072 G HN 0.304 nan 8.290 nan 0.000 0.478 1073 T N 0.924 115.389 114.554 -0.149 0.000 3.086 1073 T HA 0.517 4.867 4.350 -0.000 0.000 0.250 1073 T C 1.240 175.867 174.700 -0.121 0.000 1.074 1073 T CA 1.171 63.208 62.100 -0.103 0.000 0.988 1073 T CB 0.849 69.673 68.868 -0.073 0.000 0.988 1073 T HN 0.897 nan 8.240 nan 0.000 0.530 1074 G N -0.030 108.664 108.800 -0.176 0.000 3.212 1074 G HA2 0.639 4.599 3.960 -0.000 0.000 0.188 1074 G HA3 0.639 4.599 3.960 -0.000 0.000 0.188 1074 G C -0.043 174.668 174.900 -0.314 0.000 1.254 1074 G CA -0.317 44.653 45.100 -0.216 0.000 0.957 1074 G HN 0.593 nan 8.290 nan 0.000 0.596 1075 G N -0.910 107.584 108.800 -0.509 0.000 2.777 1075 G HA2 0.386 4.346 3.960 -0.000 0.000 0.686 1075 G HA3 0.386 4.346 3.960 -0.000 0.000 0.686 1075 G C -0.540 174.105 174.900 -0.425 0.000 1.177 1075 G CA 0.104 44.705 45.100 -0.833 0.000 0.775 1075 G HN 1.387 nan 8.290 nan 0.000 0.613 1076 K N 0.509 120.738 120.400 -0.284 0.000 2.615 1076 K HA 0.736 5.055 4.320 -0.000 0.000 0.249 1076 K C 0.521 177.327 176.600 0.342 0.000 0.977 1076 K CA -0.178 56.141 56.287 0.052 0.000 0.833 1076 K CB 1.517 33.996 32.500 -0.035 0.000 1.208 1076 K HN 1.438 nan 8.250 nan 0.000 0.443 1077 S N 2.617 118.478 115.700 0.267 0.000 2.589 1077 S HA -0.003 4.467 4.470 -0.000 0.000 0.256 1077 S C 1.371 176.098 174.600 0.213 0.000 1.383 1077 S CA -0.096 58.266 58.200 0.269 0.000 0.983 1077 S CB -0.090 63.348 63.200 0.397 0.000 0.908 1077 S HN 0.806 nan 8.310 nan 0.000 0.572 1078 I N -2.989 117.513 120.570 -0.115 0.000 3.226 1078 I HA 0.177 4.347 4.170 -0.000 0.000 0.277 1078 I C 0.687 176.728 176.117 -0.126 0.000 1.243 1078 I CA 0.187 61.392 61.300 -0.158 0.000 1.459 1078 I CB -0.434 37.331 38.000 -0.392 0.000 1.093 1078 I HN 0.512 nan 8.210 nan 0.000 0.453 1079 Y N 2.706 123.051 120.300 0.076 0.000 2.465 1079 Y HA 0.488 5.038 4.550 -0.000 0.000 0.311 1079 Y C 1.612 177.573 175.900 0.102 0.000 1.204 1079 Y CA -0.280 57.848 58.100 0.047 0.000 1.272 1079 Y CB -0.494 37.957 38.460 -0.016 0.000 1.083 1079 Y HN 0.439 nan 8.280 nan 0.000 0.508 1080 G N 0.226 109.147 108.800 0.200 0.000 1.801 1080 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.203 1080 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.203 1080 G C 0.645 175.627 174.900 0.137 0.000 2.274 1080 G CA 0.264 45.460 45.100 0.160 0.000 1.481 1080 G HN 0.297 nan 8.290 nan 0.000 0.471 1081 E N -0.156 120.130 120.200 0.143 0.000 2.652 1081 E HA 0.256 4.606 4.350 -0.000 0.000 0.197 1081 E C 0.341 177.012 176.600 0.118 0.000 0.936 1081 E CA 0.805 57.264 56.400 0.099 0.000 1.638 1081 E CB 0.356 30.083 29.700 0.045 0.000 1.884 1081 E HN 0.793 nan 8.360 nan 0.000 1.005 1082 K N 1.163 121.658 120.400 0.160 0.000 2.651 1082 K HA 0.439 4.759 4.320 -0.000 0.000 0.259 1082 K C -1.255 175.469 176.600 0.206 0.000 1.017 1082 K CA -0.736 55.626 56.287 0.125 0.000 0.897 1082 K CB 0.900 33.422 32.500 0.036 0.000 1.262 1082 K HN 0.033 nan 8.250 nan 0.000 0.460 1083 F N 0.268 120.295 119.950 0.129 0.000 2.440 1083 F HA 0.510 5.037 4.527 -0.000 0.000 0.328 1083 F C 0.479 176.333 175.800 0.089 0.000 1.070 1083 F CA -1.050 57.035 58.000 0.142 0.000 1.011 1083 F CB 0.956 40.123 39.000 0.278 0.000 1.226 1083 F HN 0.503 nan 8.300 nan 0.000 0.491 1084 E N 0.898 121.225 120.200 0.212 0.000 2.383 1084 E HA 0.039 4.389 4.350 -0.000 0.000 0.264 1084 E C -1.101 175.543 176.600 0.073 0.000 1.050 1084 E CA -0.409 56.040 56.400 0.081 0.000 0.896 1084 E CB 0.368 30.122 29.700 0.089 0.000 0.982 1084 E HN 0.625 nan 8.360 nan 0.000 0.424 1085 D N 2.851 123.240 120.400 -0.019 0.000 2.426 1085 D HA -0.056 4.584 4.640 -0.000 0.000 0.261 1085 D C 0.951 177.166 176.300 -0.141 0.000 1.245 1085 D CA 0.307 54.255 54.000 -0.086 0.000 0.917 1085 D CB 0.580 41.382 40.800 0.004 0.000 1.123 1085 D HN 0.685 nan 8.370 nan 0.000 0.508 1086 E N 3.368 123.542 120.200 -0.044 0.000 2.114 1086 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 1086 E C -0.034 176.440 176.600 -0.211 0.000 1.008 1086 E CA 1.464 57.830 56.400 -0.056 0.000 0.810 1086 E CB 0.182 29.898 29.700 0.026 0.000 0.739 1086 E HN 0.793 nan 8.360 nan 0.000 0.456 1087 N N -4.105 114.316 118.700 -0.464 0.000 3.856 1087 N HA 0.068 4.808 4.740 -0.000 0.000 0.237 1087 N C -1.156 173.787 175.510 -0.946 0.000 1.351 1087 N CA -0.728 51.978 53.050 -0.572 0.000 0.805 1087 N CB -0.166 38.186 38.487 -0.225 0.000 1.487 1087 N HN -0.076 nan 8.380 nan 0.000 0.431 1088 F N 0.036 120.008 119.950 0.036 0.000 2.841 1088 F HA 0.531 5.058 4.527 -0.000 0.000 0.358 1088 F C 1.101 176.914 175.800 0.022 0.000 1.261 1088 F CA -0.707 57.318 58.000 0.042 0.000 1.233 1088 F CB -0.039 38.995 39.000 0.057 0.000 1.008 1088 F HN 0.449 nan 8.300 nan 0.000 0.507 1089 I N 0.003 120.596 120.570 0.037 0.000 2.179 1089 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 1089 I C 0.859 176.974 176.117 -0.004 0.000 1.088 1089 I CA 1.224 62.533 61.300 0.015 0.000 1.357 1089 I CB -0.070 37.911 38.000 -0.031 0.000 1.051 1089 I HN -0.028 nan 8.210 nan 0.000 0.409 1090 L N 1.790 122.991 121.223 -0.037 0.000 2.305 1090 L HA 0.236 4.576 4.340 -0.000 0.000 0.281 1090 L C 0.063 176.899 176.870 -0.058 0.000 1.085 1090 L CA -0.209 54.574 54.840 -0.095 0.000 0.813 1090 L CB 0.562 42.510 42.059 -0.185 0.000 1.157 1090 L HN 0.071 nan 8.230 nan 0.000 0.436 1091 K N 1.018 121.386 120.400 -0.053 0.000 2.090 1091 K HA 0.322 4.642 4.320 -0.000 0.000 0.249 1091 K C -0.626 175.908 176.600 -0.111 0.000 0.995 1091 K CA -0.880 55.407 56.287 -0.002 0.000 0.914 1091 K CB 0.765 33.294 32.500 0.048 0.000 1.057 1091 K HN 0.428 nan 8.250 nan 0.000 0.462 1092 H N 0.801 119.870 119.070 -0.002 0.000 2.982 1092 H HA 0.018 4.574 4.556 -0.000 0.000 0.261 1092 H C 0.848 176.154 175.328 -0.036 0.000 1.603 1092 H CA -0.059 55.972 56.048 -0.027 0.000 1.398 1092 H CB -0.231 29.483 29.762 -0.081 0.000 1.693 1092 H HN 0.636 nan 8.280 nan 0.000 0.535 1093 T N -1.091 113.481 114.554 0.029 0.000 3.055 1093 T HA 0.245 4.595 4.350 -0.000 0.000 0.265 1093 T C 1.138 175.862 174.700 0.040 0.000 1.111 1093 T CA 0.429 62.546 62.100 0.029 0.000 1.118 1093 T CB 0.335 69.206 68.868 0.004 0.000 0.909 1093 T HN 0.610 nan 8.240 nan 0.000 0.501 1094 G N 0.768 109.597 108.800 0.048 0.000 2.315 1094 G HA2 0.453 4.413 3.960 -0.000 0.000 0.294 1094 G HA3 0.453 4.413 3.960 -0.000 0.000 0.294 1094 G C -3.392 171.545 174.900 0.061 0.000 1.300 1094 G CA -1.223 43.910 45.100 0.056 0.000 0.843 1094 G HN -0.027 nan 8.290 nan 0.000 0.527 1095 P HA 0.365 nan 4.420 nan 0.000 0.265 1095 P C 0.997 178.322 177.300 0.041 0.000 1.193 1095 P CA 2.079 65.215 63.100 0.059 0.000 0.765 1095 P CB 1.012 32.741 31.700 0.049 0.000 0.823 1096 G N 2.848 111.675 108.800 0.044 0.000 2.259 1096 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 1096 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 1096 G C 0.179 175.093 174.900 0.023 0.000 1.001 1096 G CA -0.568 44.547 45.100 0.025 0.000 0.627 1096 G HN 0.455 nan 8.290 nan 0.000 0.501 1097 I N 1.779 122.364 120.570 0.026 0.000 2.752 1097 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 1097 I C 0.490 176.569 176.117 -0.064 0.000 1.197 1097 I CA -0.052 61.243 61.300 -0.008 0.000 1.432 1097 I CB 0.781 38.768 38.000 -0.022 0.000 1.359 1097 I HN 0.251 nan 8.210 nan 0.000 0.571 1098 L N 7.208 128.353 121.223 -0.130 0.000 2.296 1098 L HA 0.511 4.851 4.340 -0.000 0.000 0.286 1098 L C -0.124 176.671 176.870 -0.125 0.000 1.023 1098 L CA 0.429 55.126 54.840 -0.238 0.000 0.812 1098 L CB 1.506 43.235 42.059 -0.549 0.000 1.223 1098 L HN 0.645 nan 8.230 nan 0.000 0.421 1099 S N 4.586 120.130 115.700 -0.260 0.000 2.627 1099 S HA 0.702 5.171 4.470 -0.000 0.000 0.283 1099 S C -0.798 173.686 174.600 -0.193 0.000 1.127 1099 S CA -0.830 57.240 58.200 -0.218 0.000 0.863 1099 S CB 1.173 64.091 63.200 -0.470 0.000 1.121 1099 S HN 0.567 nan 8.310 nan 0.000 0.479 1100 M N 2.780 122.323 119.600 -0.095 0.000 2.162 1100 M HA 0.359 4.839 4.480 -0.000 0.000 0.356 1100 M C 0.237 176.811 176.300 0.457 0.000 1.303 1100 M CA -0.441 54.883 55.300 0.040 0.000 1.116 1100 M CB 0.320 32.813 32.600 -0.178 0.000 1.632 1100 M HN 0.732 nan 8.290 nan 0.000 0.469 1101 A N 4.990 128.083 122.820 0.455 0.000 2.666 1101 A HA 0.420 4.740 4.320 -0.000 0.000 0.312 1101 A C 0.221 177.964 177.584 0.265 0.000 1.471 1101 A CA -0.728 51.577 52.037 0.446 0.000 1.134 1101 A CB -0.915 18.264 19.000 0.298 0.000 1.129 1101 A HN 0.883 nan 8.150 nan 0.000 0.539 1102 N N 0.918 119.788 118.700 0.282 0.000 2.448 1102 N HA 0.642 5.382 4.740 -0.000 0.000 0.274 1102 N C -0.273 175.280 175.510 0.072 0.000 1.239 1102 N CA -0.169 52.939 53.050 0.096 0.000 0.982 1102 N CB 1.176 39.663 38.487 0.000 0.000 1.199 1102 N HN 0.339 nan 8.380 nan 0.000 0.576 1103 A N -0.614 122.213 122.820 0.013 0.000 3.204 1103 A HA 0.711 5.031 4.320 -0.000 0.000 0.327 1103 A C 0.360 177.936 177.584 -0.014 0.000 0.998 1103 A CA -0.238 51.803 52.037 0.007 0.000 0.891 1103 A CB -1.139 17.861 19.000 -0.001 0.000 1.061 1103 A HN 1.417 nan 8.150 nan 0.000 0.478 1104 G N 1.683 110.465 108.800 -0.029 0.000 3.402 1104 G HA2 0.020 3.980 3.960 -0.000 0.000 0.686 1104 G HA3 0.020 3.980 3.960 -0.000 0.000 0.686 1104 G C -2.474 172.400 174.900 -0.043 0.000 0.983 1104 G CA -0.690 44.387 45.100 -0.039 0.000 0.821 1104 G HN 0.473 nan 8.290 nan 0.000 0.500 1105 P HA -0.146 nan 4.420 nan 0.000 0.266 1105 P C 0.730 178.029 177.300 -0.001 0.000 1.126 1105 P CA 1.436 64.523 63.100 -0.021 0.000 0.751 1105 P CB 0.130 31.818 31.700 -0.019 0.000 0.719 1106 N N 0.117 118.826 118.700 0.015 0.000 2.780 1106 N HA -0.140 4.600 4.740 -0.000 0.000 0.247 1106 N C -0.226 175.257 175.510 -0.045 0.000 1.076 1106 N CA 1.464 54.512 53.050 -0.004 0.000 0.688 1106 N CB -1.524 36.976 38.487 0.022 0.000 0.957 1106 N HN 0.636 nan 8.380 nan 0.000 0.551 1107 T N -3.529 110.969 114.554 -0.092 0.000 3.672 1107 T HA 0.146 4.496 4.350 -0.000 0.000 0.296 1107 T C -0.203 174.390 174.700 -0.179 0.000 0.979 1107 T CA -0.625 61.413 62.100 -0.103 0.000 1.013 1107 T CB 0.193 69.029 68.868 -0.054 0.000 1.184 1107 T HN 0.011 nan 8.240 nan 0.000 0.477 1108 N N 1.436 119.902 118.700 -0.390 0.000 2.475 1108 N HA 0.463 5.203 4.740 -0.000 0.000 0.267 1108 N C 0.829 176.088 175.510 -0.418 0.000 1.169 1108 N CA 0.378 53.084 53.050 -0.575 0.000 0.947 1108 N CB 1.745 39.442 38.487 -1.317 0.000 1.061 1108 N HN 0.613 nan 8.380 nan 0.000 0.466 1109 G N 0.550 109.282 108.800 -0.112 0.000 2.667 1109 G HA2 0.051 4.011 3.960 -0.000 0.000 0.209 1109 G HA3 0.051 4.011 3.960 -0.000 0.000 0.209 1109 G C 0.717 175.729 174.900 0.186 0.000 1.963 1109 G CA 0.149 45.280 45.100 0.052 0.000 0.728 1109 G HN 0.525 nan 8.290 nan 0.000 0.807 1110 S N -0.946 114.827 115.700 0.121 0.000 2.593 1110 S HA 0.264 4.734 4.470 -0.000 0.000 0.235 1110 S C 0.729 175.609 174.600 0.466 0.000 1.059 1110 S CA -0.101 58.259 58.200 0.267 0.000 0.953 1110 S CB 0.111 63.283 63.200 -0.046 0.000 0.897 1110 S HN 0.384 nan 8.310 nan 0.000 0.507 1111 Q N 1.278 121.209 119.800 0.219 0.000 2.364 1111 Q HA 0.493 4.833 4.340 -0.000 0.000 0.267 1111 Q C -0.680 175.509 176.000 0.314 0.000 0.999 1111 Q CA 0.039 55.947 55.803 0.176 0.000 0.886 1111 Q CB 0.469 29.243 28.738 0.059 0.000 1.243 1111 Q HN 0.662 nan 8.270 nan 0.000 0.415 1112 F N -0.060 120.062 119.950 0.287 0.000 2.754 1112 F HA 0.799 5.326 4.527 -0.000 0.000 0.320 1112 F C -1.418 174.576 175.800 0.325 0.000 1.156 1112 F CA -1.759 56.423 58.000 0.303 0.000 0.950 1112 F CB 1.128 40.360 39.000 0.387 0.000 1.388 1112 F HN 0.416 nan 8.300 nan 0.000 0.485 1113 F N -0.352 119.808 119.950 0.349 0.000 2.641 1113 F HA 0.790 5.317 4.527 -0.000 0.000 0.308 1113 F C -2.019 173.975 175.800 0.324 0.000 1.105 1113 F CA -1.741 56.375 58.000 0.193 0.000 0.964 1113 F CB 1.329 40.296 39.000 -0.055 0.000 1.294 1113 F HN 0.501 nan 8.300 nan 0.000 0.442 1114 I N 2.990 123.823 120.570 0.439 0.000 2.330 1114 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 1114 I C -0.491 175.763 176.117 0.228 0.000 1.001 1114 I CA -0.716 60.755 61.300 0.285 0.000 1.193 1114 I CB 1.286 39.506 38.000 0.367 0.000 1.345 1114 I HN 0.712 nan 8.210 nan 0.000 0.461 1115 C N 3.854 123.257 119.300 0.172 0.000 2.637 1115 C HA 0.198 4.658 4.460 -0.000 0.000 0.418 1115 C C 1.663 176.721 174.990 0.114 0.000 1.319 1115 C CA -0.251 58.865 59.018 0.163 0.000 1.949 1115 C CB 0.008 27.851 27.740 0.171 0.000 2.639 1115 C HN 0.862 nan 8.230 nan 0.000 0.594 1116 T N -1.168 113.455 114.554 0.114 0.000 3.228 1116 T HA 0.586 4.936 4.350 -0.000 0.000 0.278 1116 T C -0.109 174.664 174.700 0.121 0.000 1.014 1116 T CA 0.339 62.497 62.100 0.096 0.000 0.904 1116 T CB 0.008 68.922 68.868 0.077 0.000 1.110 1116 T HN 1.215 nan 8.240 nan 0.000 0.541 1117 A N 0.731 123.639 122.820 0.147 0.000 2.544 1117 A HA 0.609 4.929 4.320 -0.000 0.000 0.291 1117 A C -1.364 176.305 177.584 0.143 0.000 1.055 1117 A CA -1.146 50.987 52.037 0.160 0.000 0.651 1117 A CB 0.755 19.893 19.000 0.229 0.000 1.296 1117 A HN 0.225 nan 8.150 nan 0.000 0.431 1118 K N 1.217 121.693 120.400 0.128 0.000 2.383 1118 K HA 0.358 4.678 4.320 -0.000 0.000 0.286 1118 K C -0.024 176.555 176.600 -0.035 0.000 1.051 1118 K CA 0.882 57.215 56.287 0.076 0.000 0.974 1118 K CB 0.179 32.736 32.500 0.095 0.000 0.968 1118 K HN 0.817 nan 8.250 nan 0.000 0.475 1119 T N 1.655 116.047 114.554 -0.271 0.000 3.438 1119 T HA 0.075 4.425 4.350 -0.000 0.000 0.244 1119 T C 0.917 175.061 174.700 -0.926 0.000 1.269 1119 T CA -0.743 60.656 62.100 -1.168 0.000 1.371 1119 T CB 0.462 68.722 68.868 -1.014 0.000 1.002 1119 T HN 0.690 nan 8.240 nan 0.000 0.637 1120 E N 1.469 121.472 120.200 -0.330 0.000 2.219 1120 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 1120 E C 1.398 178.007 176.600 0.014 0.000 0.998 1120 E CA 1.329 57.707 56.400 -0.037 0.000 0.818 1120 E CB -0.828 28.939 29.700 0.111 0.000 0.741 1120 E HN 0.964 nan 8.360 nan 0.000 0.477 1121 W N 1.300 122.620 121.300 0.033 0.000 2.392 1121 W HA 0.081 4.741 4.660 -0.000 0.000 0.279 1121 W C 1.857 178.374 176.519 -0.003 0.000 1.225 1121 W CA 0.284 57.632 57.345 0.004 0.000 1.233 1121 W CB -0.755 28.691 29.460 -0.024 0.000 1.122 1121 W HN -0.117 nan 8.180 nan 0.000 0.561 1122 L N 1.281 122.256 121.223 -0.413 0.000 2.552 1122 L HA 0.034 4.374 4.340 -0.000 0.000 0.227 1122 L C 0.147 176.976 176.870 -0.068 0.000 1.146 1122 L CA 0.229 54.896 54.840 -0.289 0.000 0.858 1122 L CB -0.979 40.606 42.059 -0.790 0.000 0.969 1122 L HN -0.188 nan 8.230 nan 0.000 0.451 1123 D N 1.041 121.470 120.400 0.048 0.000 2.450 1123 D HA 0.256 4.896 4.640 -0.000 0.000 0.247 1123 D C 1.272 177.609 176.300 0.062 0.000 1.162 1123 D CA 1.240 55.363 54.000 0.206 0.000 0.879 1123 D CB 1.122 42.022 40.800 0.166 0.000 1.163 1123 D HN 0.251 nan 8.370 nan 0.000 0.472 1124 G N 2.568 111.376 108.800 0.014 0.000 2.241 1124 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.244 1124 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.244 1124 G C 1.228 175.507 174.900 -1.036 0.000 0.998 1124 G CA 0.195 45.055 45.100 -0.400 0.000 0.621 1124 G HN 0.488 nan 8.290 nan 0.000 0.519 1125 K N -0.215 119.888 120.400 -0.495 0.000 2.313 1125 K HA 0.153 4.473 4.320 -0.000 0.000 0.197 1125 K C 0.206 176.573 176.600 -0.388 0.000 1.061 1125 K CA 0.341 56.353 56.287 -0.458 0.000 0.980 1125 K CB 0.354 32.752 32.500 -0.170 0.000 0.888 1125 K HN 0.555 nan 8.250 nan 0.000 0.502 1126 H N 0.624 119.784 119.070 0.148 0.000 2.609 1126 H HA 0.200 4.756 4.556 -0.000 0.000 0.344 1126 H C -0.696 174.971 175.328 0.566 0.000 1.040 1126 H CA -0.749 55.550 56.048 0.419 0.000 1.216 1126 H CB 2.158 32.230 29.762 0.515 0.000 1.529 1126 H HN -0.255 nan 8.280 nan 0.000 0.519 1127 V N 4.418 124.637 119.914 0.508 0.000 2.403 1127 V HA -0.029 4.091 4.120 -0.000 0.000 0.265 1127 V C 0.831 176.996 176.094 0.118 0.000 1.034 1127 V CA -0.287 62.144 62.300 0.218 0.000 1.036 1127 V CB -0.050 31.760 31.823 -0.021 0.000 1.032 1127 V HN 0.399 nan 8.190 nan 0.000 0.478 1128 V N 7.388 127.363 119.914 0.103 0.000 2.555 1128 V HA 0.211 4.331 4.120 -0.000 0.000 0.286 1128 V C 0.577 176.833 176.094 0.269 0.000 1.044 1128 V CA 0.153 62.489 62.300 0.061 0.000 1.026 1128 V CB 0.725 32.454 31.823 -0.156 0.000 0.981 1128 V HN 0.932 nan 8.190 nan 0.000 0.480 1129 F N 2.089 122.036 119.950 -0.005 0.000 2.936 1129 F HA 0.788 5.315 4.527 -0.000 0.000 0.334 1129 F C 0.255 176.097 175.800 0.069 0.000 1.170 1129 F CA -0.870 57.176 58.000 0.077 0.000 1.104 1129 F CB -0.062 38.947 39.000 0.015 0.000 1.216 1129 F HN 0.589 nan 8.300 nan 0.000 0.518 1130 G N 1.043 109.823 108.800 -0.034 0.000 2.322 1130 G HA2 0.489 4.449 3.960 -0.000 0.000 0.295 1130 G HA3 0.489 4.449 3.960 -0.000 0.000 0.295 1130 G C -2.156 172.585 174.900 -0.264 0.000 1.369 1130 G CA -0.577 44.187 45.100 -0.560 0.000 0.821 1130 G HN 0.471 nan 8.290 nan 0.000 0.536 1131 K N -1.328 118.842 120.400 -0.384 0.000 2.557 1131 K HA 0.633 4.953 4.320 -0.000 0.000 0.261 1131 K C -0.814 175.705 176.600 -0.135 0.000 0.932 1131 K CA -0.857 55.353 56.287 -0.128 0.000 0.829 1131 K CB 1.594 34.119 32.500 0.043 0.000 1.358 1131 K HN 0.712 nan 8.250 nan 0.000 0.430 1132 V N 4.895 124.757 119.914 -0.086 0.000 2.509 1132 V HA -0.048 4.071 4.120 -0.000 0.000 0.297 1132 V C 0.938 176.920 176.094 -0.186 0.000 1.014 1132 V CA 0.222 62.401 62.300 -0.200 0.000 1.127 1132 V CB -0.160 31.578 31.823 -0.141 0.000 0.925 1132 V HN 0.779 nan 8.190 nan 0.000 0.480 1133 K N 3.487 123.742 120.400 -0.242 0.000 2.054 1133 K HA 0.157 4.477 4.320 -0.000 0.000 0.207 1133 K C 0.334 176.844 176.600 -0.150 0.000 1.031 1133 K CA 0.536 56.719 56.287 -0.173 0.000 0.952 1133 K CB 0.247 32.640 32.500 -0.179 0.000 0.775 1133 K HN 0.644 nan 8.250 nan 0.000 0.447 1134 E N -0.465 119.627 120.200 -0.179 0.000 2.244 1134 E HA 0.343 4.693 4.350 -0.000 0.000 0.266 1134 E C 0.226 176.732 176.600 -0.157 0.000 0.914 1134 E CA -0.509 55.806 56.400 -0.142 0.000 0.794 1134 E CB 1.685 31.308 29.700 -0.129 0.000 1.210 1134 E HN 0.508 nan 8.360 nan 0.000 0.414 1135 G N 1.467 110.200 108.800 -0.113 0.000 2.132 1135 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.228 1135 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.228 1135 G C 0.655 175.500 174.900 -0.093 0.000 1.000 1135 G CA 0.441 45.482 45.100 -0.099 0.000 0.693 1135 G HN 0.435 nan 8.290 nan 0.000 0.515 1136 M N 1.779 121.328 119.600 -0.086 0.000 2.539 1136 M HA 0.050 4.530 4.480 -0.000 0.000 0.261 1136 M C 2.137 178.410 176.300 -0.045 0.000 1.069 1136 M CA 1.988 57.250 55.300 -0.064 0.000 1.081 1136 M CB -0.402 32.167 32.600 -0.050 0.000 1.412 1136 M HN 0.542 nan 8.290 nan 0.000 0.482 1137 N N -0.173 118.500 118.700 -0.044 0.000 2.415 1137 N HA -0.090 4.650 4.740 -0.000 0.000 0.176 1137 N C 1.228 176.717 175.510 -0.036 0.000 1.042 1137 N CA 0.888 53.916 53.050 -0.036 0.000 0.902 1137 N CB -0.410 38.059 38.487 -0.030 0.000 0.986 1137 N HN 0.351 nan 8.380 nan 0.000 0.447 1138 I N 0.798 121.345 120.570 -0.038 0.000 2.761 1138 I HA -0.005 4.165 4.170 -0.000 0.000 0.261 1138 I C 1.833 177.928 176.117 -0.036 0.000 1.198 1138 I CA 0.370 61.656 61.300 -0.024 0.000 1.482 1138 I CB -0.527 37.464 38.000 -0.016 0.000 1.100 1138 I HN -0.035 nan 8.210 nan 0.000 0.445 1139 V N 0.308 120.193 119.914 -0.049 0.000 2.878 1139 V HA -0.073 4.047 4.120 -0.000 0.000 0.250 1139 V C 2.154 178.210 176.094 -0.063 0.000 1.075 1139 V CA 0.914 63.179 62.300 -0.058 0.000 1.096 1139 V CB -0.320 31.487 31.823 -0.026 0.000 0.724 1139 V HN 0.210 nan 8.190 nan 0.000 0.467 1140 E N 0.405 120.572 120.200 -0.055 0.000 2.427 1140 E HA 0.076 4.426 4.350 -0.000 0.000 0.196 1140 E C 2.083 178.617 176.600 -0.110 0.000 1.028 1140 E CA 0.856 57.218 56.400 -0.064 0.000 0.864 1140 E CB -0.113 29.561 29.700 -0.044 0.000 0.813 1140 E HN 0.561 nan 8.360 nan 0.000 0.514 1141 A N -0.136 122.624 122.820 -0.100 0.000 1.935 1141 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 1141 A C 1.914 179.365 177.584 -0.221 0.000 1.178 1141 A CA 0.797 52.760 52.037 -0.123 0.000 0.640 1141 A CB -0.192 18.802 19.000 -0.009 0.000 0.825 1141 A HN 0.206 nan 8.150 nan 0.000 0.447 1142 M N -0.566 118.962 119.600 -0.120 0.000 2.562 1142 M HA 0.001 4.481 4.480 -0.000 0.000 0.257 1142 M C 1.671 177.877 176.300 -0.155 0.000 1.099 1142 M CA 0.509 55.769 55.300 -0.067 0.000 1.099 1142 M CB -0.069 32.456 32.600 -0.125 0.000 1.427 1142 M HN 0.313 nan 8.290 nan 0.000 0.489 1143 E N 1.267 121.347 120.200 -0.199 0.000 2.031 1143 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 1143 E C 2.014 178.487 176.600 -0.212 0.000 0.994 1143 E CA 1.440 57.749 56.400 -0.151 0.000 0.800 1143 E CB -0.120 29.511 29.700 -0.114 0.000 0.752 1143 E HN 0.518 nan 8.360 nan 0.000 0.447 1144 R N -0.151 120.094 120.500 -0.425 0.000 2.127 1144 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 1144 R C 1.556 177.653 176.300 -0.338 0.000 1.134 1144 R CA 0.968 56.794 56.100 -0.456 0.000 0.975 1144 R CB -0.272 29.653 30.300 -0.625 0.000 0.865 1144 R HN 0.092 nan 8.270 nan 0.000 0.447 1145 F N 0.053 120.015 119.950 0.020 0.000 2.696 1145 F HA 0.301 4.828 4.527 -0.000 0.000 0.296 1145 F C 1.207 177.028 175.800 0.036 0.000 1.181 1145 F CA -0.521 57.495 58.000 0.027 0.000 1.411 1145 F CB -0.332 38.683 39.000 0.025 0.000 1.014 1145 F HN -0.052 nan 8.300 nan 0.000 0.512 1146 G N -0.677 108.193 108.800 0.117 0.000 3.211 1146 G HA2 0.698 4.658 3.960 -0.000 0.000 0.262 1146 G HA3 0.698 4.658 3.960 -0.000 0.000 0.262 1146 G C -0.921 174.027 174.900 0.081 0.000 1.352 1146 G CA -0.427 44.734 45.100 0.101 0.000 1.004 1146 G HN 0.202 nan 8.290 nan 0.000 0.559 1147 S N -2.130 113.616 115.700 0.077 0.000 2.643 1147 S HA 0.440 4.910 4.470 -0.000 0.000 0.270 1147 S C 0.737 175.378 174.600 0.068 0.000 1.166 1147 S CA -0.783 57.456 58.200 0.065 0.000 0.815 1147 S CB 1.752 64.990 63.200 0.063 0.000 1.139 1147 S HN 0.404 nan 8.310 nan 0.000 0.472 1148 R N 1.753 122.286 120.500 0.054 0.000 2.117 1148 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 1148 R C 1.598 177.932 176.300 0.058 0.000 1.143 1148 R CA 2.363 58.492 56.100 0.048 0.000 0.968 1148 R CB -1.499 28.815 30.300 0.024 0.000 0.863 1148 R HN 0.937 nan 8.270 nan 0.000 0.444 1149 N N -1.555 117.178 118.700 0.056 0.000 2.422 1149 N HA 0.046 4.786 4.740 -0.000 0.000 0.181 1149 N C 1.127 176.682 175.510 0.075 0.000 1.080 1149 N CA 0.826 53.910 53.050 0.057 0.000 0.893 1149 N CB 0.607 39.122 38.487 0.046 0.000 0.973 1149 N HN 0.234 nan 8.380 nan 0.000 0.456 1150 G N 0.435 109.286 108.800 0.085 0.000 2.376 1150 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.208 1150 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.208 1150 G C -0.084 174.868 174.900 0.087 0.000 1.032 1150 G CA -0.138 45.013 45.100 0.085 0.000 0.641 1150 G HN 0.463 nan 8.290 nan 0.000 0.503 1151 K N 2.712 123.164 120.400 0.086 0.000 2.472 1151 K HA 0.378 4.698 4.320 -0.000 0.000 0.280 1151 K C 0.734 177.394 176.600 0.099 0.000 1.028 1151 K CA 0.832 57.174 56.287 0.091 0.000 1.045 1151 K CB 0.057 32.602 32.500 0.075 0.000 0.902 1151 K HN 0.457 nan 8.250 nan 0.000 0.478 1152 T N 0.822 115.445 114.554 0.115 0.000 2.922 1152 T HA 0.092 4.442 4.350 -0.000 0.000 0.285 1152 T C 1.142 175.915 174.700 0.122 0.000 1.005 1152 T CA -0.634 61.548 62.100 0.138 0.000 1.061 1152 T CB 1.760 70.727 68.868 0.164 0.000 1.007 1152 T HN 0.604 nan 8.240 nan 0.000 0.502 1153 S N 1.982 117.772 115.700 0.149 0.000 2.355 1153 S HA 0.018 4.488 4.470 -0.000 0.000 0.210 1153 S C 0.745 175.370 174.600 0.042 0.000 1.035 1153 S CA 0.528 58.792 58.200 0.107 0.000 1.011 1153 S CB -0.426 62.871 63.200 0.162 0.000 1.000 1153 S HN 0.741 nan 8.310 nan 0.000 0.423 1154 K N 0.672 121.058 120.400 -0.024 0.000 2.109 1154 K HA 0.330 4.650 4.320 -0.000 0.000 0.243 1154 K C -0.509 176.077 176.600 -0.023 0.000 1.006 1154 K CA -0.793 55.429 56.287 -0.109 0.000 0.917 1154 K CB 0.345 32.637 32.500 -0.346 0.000 1.081 1154 K HN 0.032 nan 8.250 nan 0.000 0.468 1155 K N 2.539 122.930 120.400 -0.016 0.000 2.183 1155 K HA 0.176 4.496 4.320 -0.000 0.000 0.272 1155 K C -0.307 176.342 176.600 0.081 0.000 1.113 1155 K CA -0.250 56.067 56.287 0.049 0.000 0.949 1155 K CB -0.135 32.392 32.500 0.044 0.000 1.365 1155 K HN 0.442 nan 8.250 nan 0.000 0.420 1156 I N 3.403 124.061 120.570 0.148 0.000 2.421 1156 I HA 0.069 4.239 4.170 -0.000 0.000 0.291 1156 I C 0.603 176.900 176.117 0.301 0.000 1.089 1156 I CA 0.222 61.647 61.300 0.208 0.000 1.354 1156 I CB -0.347 37.789 38.000 0.228 0.000 1.413 1156 I HN 0.222 nan 8.210 nan 0.000 0.513 1157 T N 6.974 121.675 114.554 0.246 0.000 2.907 1157 T HA 0.570 4.920 4.350 -0.000 0.000 0.292 1157 T C 0.393 175.227 174.700 0.224 0.000 1.043 1157 T CA -0.464 61.776 62.100 0.233 0.000 1.003 1157 T CB 2.191 71.144 68.868 0.142 0.000 1.084 1157 T HN 0.273 nan 8.240 nan 0.000 0.483 1158 I N 2.891 123.549 120.570 0.146 0.000 2.224 1158 I HA 0.223 4.393 4.170 -0.000 0.000 0.293 1158 I C 1.693 177.824 176.117 0.024 0.000 1.155 1158 I CA -0.425 60.893 61.300 0.031 0.000 1.297 1158 I CB 0.177 37.968 38.000 -0.349 0.000 1.487 1158 I HN 0.861 nan 8.210 nan 0.000 0.564 1159 A N 4.255 127.126 122.820 0.086 0.000 1.870 1159 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 1159 A C 1.111 178.727 177.584 0.054 0.000 1.224 1159 A CA 1.828 53.911 52.037 0.076 0.000 0.650 1159 A CB -0.143 18.915 19.000 0.097 0.000 0.836 1159 A HN 0.605 nan 8.150 nan 0.000 0.454 1160 D N -3.757 116.688 120.400 0.076 0.000 2.614 1160 D HA 0.574 5.214 4.640 -0.000 0.000 0.264 1160 D C -1.219 175.057 176.300 -0.040 0.000 1.092 1160 D CA 0.453 54.474 54.000 0.034 0.000 1.071 1160 D CB 2.130 42.982 40.800 0.086 0.000 1.443 1160 D HN 0.820 nan 8.370 nan 0.000 0.528 1161 C N -0.738 118.457 119.300 -0.176 0.000 3.279 1161 C HA 0.958 5.418 4.460 -0.000 0.000 0.386 1161 C C -0.120 174.606 174.990 -0.439 0.000 1.081 1161 C CA -0.321 58.471 59.018 -0.377 0.000 1.192 1161 C CB 0.980 28.678 27.740 -0.070 0.000 1.552 1161 C HN 0.748 nan 8.230 nan 0.000 0.559 1162 G N 1.069 109.446 108.800 -0.704 0.000 2.428 1162 G HA2 0.559 4.519 3.960 -0.000 0.000 0.304 1162 G HA3 0.559 4.519 3.960 -0.000 0.000 0.304 1162 G C -2.333 172.461 174.900 -0.178 0.000 1.303 1162 G CA -0.429 44.478 45.100 -0.320 0.000 0.825 1162 G HN 1.118 nan 8.290 nan 0.000 0.484 1163 Q N -0.657 119.156 119.800 0.022 0.000 2.256 1163 Q HA 0.676 5.016 4.340 -0.000 0.000 0.257 1163 Q C -0.016 176.100 176.000 0.194 0.000 0.936 1163 Q CA -0.641 55.228 55.803 0.110 0.000 0.903 1163 Q CB 1.536 30.302 28.738 0.048 0.000 1.263 1163 Q HN 0.417 nan 8.270 nan 0.000 0.440 1164 L N 1.763 123.106 121.223 0.200 0.000 2.642 1164 L HA 0.448 4.788 4.340 -0.000 0.000 0.233 1164 L C 0.546 177.447 176.870 0.053 0.000 1.077 1164 L CA 0.212 55.130 54.840 0.129 0.000 0.879 1164 L CB 0.656 42.768 42.059 0.089 0.000 1.151 1164 L HN 0.712 nan 8.230 nan 0.000 0.495 1165 E N 0.000 120.226 120.200 0.043 0.000 2.725 1165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1165 E CA 0.000 56.409 56.400 0.015 0.000 0.976 1165 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 1165 E HN 0.000 nan 8.360 nan 0.000 0.440