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 1awv_1_D 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 0.000 176.118 176.094 0.041 0.000 1.182 1002 V CA 0.000 62.318 62.300 0.029 0.000 1.235 1002 V CB 0.000 31.837 31.823 0.024 0.000 1.184 1003 N N 5.844 124.577 118.700 0.056 0.000 2.405 1003 N HA 0.327 5.067 4.740 0.000 0.000 0.260 1003 N C -2.630 172.903 175.510 0.039 0.000 1.152 1003 N CA -0.915 52.180 53.050 0.074 0.000 0.948 1003 N CB 1.328 39.900 38.487 0.141 0.000 1.111 1003 N HN 0.468 nan 8.380 nan 0.000 0.485 1004 P HA -0.066 nan 4.420 nan 0.000 0.264 1004 P C -0.631 176.671 177.300 0.005 0.000 1.173 1004 P CA 0.680 63.791 63.100 0.018 0.000 0.761 1004 P CB 0.461 32.172 31.700 0.019 0.000 0.794 1005 T N 2.449 117.018 114.554 0.024 0.000 2.809 1005 T HA 0.507 4.857 4.350 0.000 0.000 0.284 1005 T C -0.086 174.661 174.700 0.079 0.000 0.992 1005 T CA -0.504 61.618 62.100 0.037 0.000 0.957 1005 T CB 0.680 69.572 68.868 0.039 0.000 0.942 1005 T HN 0.248 nan 8.240 nan 0.000 0.439 1006 V N 1.120 121.094 119.914 0.099 0.000 3.158 1006 V HA 1.038 5.158 4.120 0.000 0.000 0.315 1006 V C -1.057 175.154 176.094 0.196 0.000 1.148 1006 V CA -1.365 60.988 62.300 0.090 0.000 1.042 1006 V CB 1.776 33.594 31.823 -0.008 0.000 1.101 1006 V HN 0.833 nan 8.190 nan 0.000 0.448 1007 F N -1.112 118.858 119.950 0.034 0.000 2.711 1007 F HA 0.925 5.452 4.527 0.000 0.000 0.313 1007 F C -2.124 173.796 175.800 0.199 0.000 1.141 1007 F CA -1.447 56.560 58.000 0.013 0.000 0.941 1007 F CB 1.622 40.621 39.000 -0.002 0.000 1.349 1007 F HN 0.454 nan 8.300 nan 0.000 0.464 1008 F N 0.975 121.193 119.950 0.446 0.000 2.556 1008 F HA 0.395 4.922 4.527 0.000 0.000 0.314 1008 F C -0.704 175.322 175.800 0.376 0.000 1.106 1008 F CA -1.538 56.662 58.000 0.334 0.000 0.911 1008 F CB 1.833 41.061 39.000 0.380 0.000 1.190 1008 F HN 0.458 nan 8.300 nan 0.000 0.448 1009 D N 4.238 124.950 120.400 0.519 0.000 2.412 1009 D HA 0.285 4.925 4.640 0.000 0.000 0.224 1009 D C -0.059 176.397 176.300 0.259 0.000 1.093 1009 D CA -0.072 54.132 54.000 0.340 0.000 0.850 1009 D CB 1.537 42.513 40.800 0.293 0.000 1.046 1009 D HN 0.113 nan 8.370 nan 0.000 0.507 1010 I N 1.780 122.484 120.570 0.222 0.000 2.428 1010 I HA 0.382 4.552 4.170 0.000 0.000 0.289 1010 I C 0.631 176.830 176.117 0.136 0.000 1.019 1010 I CA -0.750 60.661 61.300 0.184 0.000 1.351 1010 I CB 0.906 38.995 38.000 0.148 0.000 1.412 1010 I HN 0.241 nan 8.210 nan 0.000 0.513 1011 A N 6.172 129.070 122.820 0.130 0.000 2.393 1011 A HA 0.683 5.003 4.320 0.000 0.000 0.306 1011 A C -0.857 176.780 177.584 0.089 0.000 1.050 1011 A CA -0.497 51.599 52.037 0.098 0.000 0.724 1011 A CB 1.599 20.651 19.000 0.086 0.000 1.248 1011 A HN 0.378 nan 8.150 nan 0.000 0.424 1012 V N 3.019 122.967 119.914 0.057 0.000 2.259 1012 V HA 0.339 4.459 4.120 0.000 0.000 0.267 1012 V C -0.898 175.178 176.094 -0.030 0.000 1.051 1012 V CA -0.231 62.071 62.300 0.003 0.000 0.830 1012 V CB -0.325 31.467 31.823 -0.052 0.000 1.080 1012 V HN 1.005 nan 8.190 nan 0.000 0.467 1013 D N 4.112 124.508 120.400 -0.008 0.000 3.241 1013 D HA -0.104 4.536 4.640 0.000 0.000 0.248 1013 D C 1.275 177.575 176.300 0.001 0.000 1.093 1013 D CA 1.543 55.536 54.000 -0.012 0.000 0.940 1013 D CB -1.236 39.536 40.800 -0.046 0.000 0.980 1013 D HN 1.025 nan 8.370 nan 0.000 0.421 1014 G N 0.061 108.873 108.800 0.020 0.000 2.674 1014 G HA2 -0.440 3.520 3.960 0.000 0.000 0.236 1014 G HA3 -0.440 3.520 3.960 0.000 0.000 0.236 1014 G C 0.311 175.227 174.900 0.027 0.000 1.178 1014 G CA 0.707 45.821 45.100 0.023 0.000 0.721 1014 G HN 0.790 nan 8.290 nan 0.000 0.515 1015 E N 2.841 123.053 120.200 0.018 0.000 2.384 1015 E HA 0.315 4.665 4.350 0.000 0.000 0.266 1015 E C -2.498 174.125 176.600 0.039 0.000 1.012 1015 E CA -1.483 54.931 56.400 0.022 0.000 0.901 1015 E CB 0.749 30.454 29.700 0.009 0.000 0.967 1015 E HN 0.222 nan 8.360 nan 0.000 0.435 1016 P HA 0.055 nan 4.420 nan 0.000 0.276 1016 P C -0.034 177.300 177.300 0.056 0.000 1.264 1016 P CA -0.125 63.008 63.100 0.055 0.000 0.769 1016 P CB 0.817 32.545 31.700 0.046 0.000 0.840 1017 L N 3.838 125.104 121.223 0.072 0.000 2.189 1017 L HA 0.525 4.865 4.340 0.000 0.000 0.199 1017 L C 0.884 177.789 176.870 0.058 0.000 1.074 1017 L CA 1.612 56.499 54.840 0.078 0.000 0.783 1017 L CB -0.501 41.623 42.059 0.109 0.000 0.955 1017 L HN 0.576 nan 8.230 nan 0.000 0.460 1018 G N -1.222 107.615 108.800 0.061 0.000 2.316 1018 G HA2 0.258 4.218 3.960 0.000 0.000 0.296 1018 G HA3 0.258 4.218 3.960 0.000 0.000 0.296 1018 G C -1.649 173.287 174.900 0.060 0.000 1.399 1018 G CA -0.666 44.458 45.100 0.041 0.000 0.833 1018 G HN 0.202 nan 8.290 nan 0.000 0.565 1019 R N -1.215 119.303 120.500 0.030 0.000 2.596 1019 R HA 0.794 5.134 4.340 0.000 0.000 0.267 1019 R C -1.305 174.994 176.300 -0.002 0.000 1.026 1019 R CA -0.701 55.430 56.100 0.052 0.000 1.087 1019 R CB 1.882 32.166 30.300 -0.028 0.000 1.132 1019 R HN 0.998 nan 8.270 nan 0.000 0.531 1020 V N 3.205 123.121 119.914 0.003 0.000 2.610 1020 V HA 0.379 4.499 4.120 0.000 0.000 0.298 1020 V C -1.164 174.660 176.094 -0.449 0.000 1.067 1020 V CA -0.305 61.857 62.300 -0.230 0.000 0.894 1020 V CB 1.833 33.525 31.823 -0.218 0.000 1.015 1020 V HN 0.990 nan 8.190 nan 0.000 0.432 1021 S N 6.390 121.798 115.700 -0.487 0.000 2.608 1021 S HA 0.901 5.371 4.470 0.000 0.000 0.291 1021 S C -0.890 173.269 174.600 -0.735 0.000 1.146 1021 S CA -0.528 57.425 58.200 -0.412 0.000 1.043 1021 S CB 1.644 64.757 63.200 -0.145 0.000 1.037 1021 S HN 0.600 nan 8.310 nan 0.000 0.520 1022 F N -0.182 119.665 119.950 -0.172 0.000 2.588 1022 F HA 0.545 5.072 4.527 0.000 0.000 0.314 1022 F C 0.131 175.766 175.800 -0.276 0.000 1.069 1022 F CA -0.892 56.938 58.000 -0.284 0.000 0.931 1022 F CB 1.855 40.595 39.000 -0.433 0.000 1.260 1022 F HN 0.720 nan 8.300 nan 0.000 0.465 1023 E N 2.848 122.943 120.200 -0.176 0.000 2.113 1023 E HA 0.466 4.816 4.350 0.000 0.000 0.273 1023 E C -1.569 174.676 176.600 -0.590 0.000 0.924 1023 E CA -0.455 55.797 56.400 -0.246 0.000 0.764 1023 E CB 0.930 30.558 29.700 -0.120 0.000 1.104 1023 E HN 0.611 nan 8.360 nan 0.000 0.406 1024 L N 4.824 125.811 121.223 -0.394 0.000 2.290 1024 L HA 0.289 4.629 4.340 0.000 0.000 0.284 1024 L C -0.318 176.405 176.870 -0.245 0.000 1.078 1024 L CA -0.785 53.790 54.840 -0.442 0.000 0.815 1024 L CB 0.381 42.330 42.059 -0.183 0.000 1.162 1024 L HN 0.613 nan 8.230 nan 0.000 0.435 1025 F N 2.434 122.350 119.950 -0.056 0.000 2.652 1025 F HA 0.175 4.702 4.527 0.000 0.000 0.352 1025 F C 1.364 177.171 175.800 0.012 0.000 1.259 1025 F CA -0.701 57.287 58.000 -0.019 0.000 1.249 1025 F CB -0.374 38.615 39.000 -0.019 0.000 1.628 1025 F HN 0.574 nan 8.300 nan 0.000 0.654 1026 A N 0.619 123.541 122.820 0.170 0.000 2.172 1026 A HA -0.164 4.156 4.320 0.000 0.000 0.216 1026 A C 1.926 179.567 177.584 0.095 0.000 1.154 1026 A CA 1.476 53.578 52.037 0.109 0.000 0.701 1026 A CB -0.498 18.547 19.000 0.074 0.000 0.789 1026 A HN 0.552 nan 8.150 nan 0.000 0.465 1027 D N -0.012 120.454 120.400 0.109 0.000 2.137 1027 D HA -0.082 4.558 4.640 0.000 0.000 0.202 1027 D C 1.631 177.960 176.300 0.049 0.000 0.970 1027 D CA 1.488 55.523 54.000 0.058 0.000 0.837 1027 D CB -0.258 40.559 40.800 0.029 0.000 0.981 1027 D HN 0.469 nan 8.370 nan 0.000 0.475 1028 K N 0.120 120.568 120.400 0.080 0.000 2.167 1028 K HA 0.171 4.491 4.320 0.000 0.000 0.214 1028 K C 0.599 177.253 176.600 0.089 0.000 1.024 1028 K CA 0.642 56.967 56.287 0.064 0.000 0.951 1028 K CB 0.353 32.880 32.500 0.045 0.000 0.907 1028 K HN 0.054 nan 8.250 nan 0.000 0.459 1029 V N 0.796 120.800 119.914 0.150 0.000 2.154 1029 V HA 0.226 4.346 4.120 0.000 0.000 0.265 1029 V C -2.509 173.664 176.094 0.131 0.000 1.293 1029 V CA -1.382 60.998 62.300 0.132 0.000 1.205 1029 V CB 0.367 32.294 31.823 0.173 0.000 1.306 1029 V HN 0.060 nan 8.190 nan 0.000 0.479 1030 P HA -0.027 nan 4.420 nan 0.000 0.218 1030 P C 1.636 178.976 177.300 0.066 0.000 1.152 1030 P CA 0.980 64.126 63.100 0.076 0.000 0.826 1030 P CB 0.344 32.071 31.700 0.045 0.000 0.790 1031 K N -0.697 119.717 120.400 0.023 0.000 2.148 1031 K HA -0.061 4.259 4.320 0.000 0.000 0.204 1031 K C 1.399 178.016 176.600 0.028 0.000 1.050 1031 K CA 1.468 57.726 56.287 -0.048 0.000 0.942 1031 K CB -0.254 32.153 32.500 -0.154 0.000 0.724 1031 K HN 0.049 nan 8.250 nan 0.000 0.446 1032 T N 0.047 114.682 114.554 0.135 0.000 2.976 1032 T HA 0.074 4.424 4.350 0.000 0.000 0.257 1032 T C 1.828 176.736 174.700 0.347 0.000 1.051 1032 T CA 0.789 63.026 62.100 0.227 0.000 1.141 1032 T CB -0.010 68.889 68.868 0.052 0.000 0.881 1032 T HN 0.304 nan 8.240 nan 0.000 0.461 1033 A N 1.749 124.759 122.820 0.317 0.000 1.898 1033 A HA -0.081 4.239 4.320 0.000 0.000 0.216 1033 A C 2.182 179.913 177.584 0.245 0.000 1.181 1033 A CA 1.676 53.890 52.037 0.295 0.000 0.620 1033 A CB -0.548 18.537 19.000 0.142 0.000 0.819 1033 A HN 0.390 nan 8.150 nan 0.000 0.442 1034 E N 0.379 120.689 120.200 0.182 0.000 2.265 1034 E HA -0.170 4.181 4.350 0.000 0.000 0.196 1034 E C 1.662 178.331 176.600 0.116 0.000 0.996 1034 E CA 1.392 57.872 56.400 0.133 0.000 0.832 1034 E CB -0.366 29.405 29.700 0.119 0.000 0.756 1034 E HN 0.696 nan 8.360 nan 0.000 0.491 1035 N N -1.116 117.700 118.700 0.193 0.000 2.197 1035 N HA -0.094 4.646 4.740 0.000 0.000 0.184 1035 N C 1.475 177.121 175.510 0.227 0.000 1.030 1035 N CA 1.015 54.141 53.050 0.126 0.000 0.851 1035 N CB -0.456 38.208 38.487 0.295 0.000 1.003 1035 N HN 0.187 nan 8.380 nan 0.000 0.430 1036 F N 1.484 121.583 119.950 0.247 0.000 2.202 1036 F HA -0.013 4.514 4.527 0.000 0.000 0.301 1036 F C 2.426 178.284 175.800 0.096 0.000 1.082 1036 F CA 1.065 59.224 58.000 0.265 0.000 1.313 1036 F CB -0.066 39.091 39.000 0.261 0.000 1.024 1036 F HN 0.017 nan 8.300 nan 0.000 0.495 1037 R N 0.417 121.033 120.500 0.193 0.000 2.070 1037 R HA -0.084 4.256 4.340 0.000 0.000 0.227 1037 R C 2.281 178.542 176.300 -0.066 0.000 1.147 1037 R CA 1.479 57.607 56.100 0.047 0.000 0.924 1037 R CB -1.202 29.133 30.300 0.059 0.000 0.827 1037 R HN 0.305 nan 8.270 nan 0.000 0.431 1038 A N 0.735 123.498 122.820 -0.096 0.000 2.216 1038 A HA -0.031 4.289 4.320 0.000 0.000 0.214 1038 A C 2.151 179.560 177.584 -0.291 0.000 1.160 1038 A CA 0.768 52.691 52.037 -0.189 0.000 0.725 1038 A CB -0.273 18.600 19.000 -0.212 0.000 0.784 1038 A HN 0.261 nan 8.150 nan 0.000 0.472 1039 L N -1.539 119.517 121.223 -0.278 0.000 2.202 1039 L HA 0.007 4.347 4.340 0.000 0.000 0.205 1039 L C 2.213 178.849 176.870 -0.391 0.000 1.083 1039 L CA 0.871 55.436 54.840 -0.458 0.000 0.790 1039 L CB -0.228 41.484 42.059 -0.578 0.000 0.942 1039 L HN 0.239 nan 8.230 nan 0.000 0.452 1040 S N -0.771 114.810 115.700 -0.198 0.000 2.603 1040 S HA -0.077 4.393 4.470 0.000 0.000 0.229 1040 S C 1.700 176.203 174.600 -0.161 0.000 0.972 1040 S CA 1.298 59.447 58.200 -0.086 0.000 0.935 1040 S CB -0.187 62.937 63.200 -0.126 0.000 0.769 1040 S HN 0.626 nan 8.310 nan 0.000 0.536 1041 T N -3.535 110.900 114.554 -0.198 0.000 2.987 1041 T HA 0.442 4.792 4.350 0.000 0.000 0.248 1041 T C 1.442 176.026 174.700 -0.193 0.000 0.997 1041 T CA 0.776 62.770 62.100 -0.177 0.000 1.013 1041 T CB 0.273 69.054 68.868 -0.145 0.000 1.077 1041 T HN 0.429 nan 8.240 nan 0.000 0.483 1042 G N 2.496 111.135 108.800 -0.268 0.000 2.141 1042 G HA2 -0.261 3.699 3.960 0.000 0.000 0.231 1042 G HA3 -0.261 3.699 3.960 0.000 0.000 0.231 1042 G C 0.534 175.266 174.900 -0.280 0.000 0.984 1042 G CA 0.457 45.381 45.100 -0.293 0.000 0.660 1042 G HN 0.797 nan 8.290 nan 0.000 0.525 1043 E N -0.289 119.750 120.200 -0.269 0.000 2.482 1043 E HA 0.097 4.447 4.350 0.000 0.000 0.196 1043 E C 1.631 178.066 176.600 -0.275 0.000 1.047 1043 E CA 0.576 56.843 56.400 -0.223 0.000 0.869 1043 E CB 0.000 29.598 29.700 -0.171 0.000 0.836 1043 E HN 0.275 nan 8.360 nan 0.000 0.520 1044 K N -0.246 119.893 120.400 -0.435 0.000 2.355 1044 K HA 0.201 4.521 4.320 0.000 0.000 0.198 1044 K C 1.107 177.370 176.600 -0.562 0.000 1.039 1044 K CA 0.641 56.622 56.287 -0.509 0.000 1.075 1044 K CB 1.561 33.657 32.500 -0.672 0.000 0.870 1044 K HN 0.336 nan 8.250 nan 0.000 0.540 1045 G N 0.999 109.495 108.800 -0.506 0.000 2.481 1045 G HA2 -0.232 3.728 3.960 0.000 0.000 0.200 1045 G HA3 -0.232 3.728 3.960 0.000 0.000 0.200 1045 G C 0.321 175.091 174.900 -0.216 0.000 1.012 1045 G CA 0.087 45.017 45.100 -0.284 0.000 0.676 1045 G HN 0.261 nan 8.290 nan 0.000 0.488 1046 F N -1.228 118.574 119.950 -0.247 0.000 3.248 1046 F HA 0.895 5.422 4.527 -0.000 0.000 0.244 1046 F C 1.053 176.500 175.800 -0.589 0.000 1.581 1046 F CA -0.329 57.438 58.000 -0.388 0.000 0.959 1046 F CB 0.133 38.877 39.000 -0.427 0.000 1.844 1046 F HN 1.437 nan 8.300 nan 0.000 0.343 1047 G N -0.910 107.468 108.800 -0.703 0.000 2.298 1047 G HA2 -0.047 3.913 3.960 0.000 0.000 0.309 1047 G HA3 -0.047 3.913 3.960 0.000 0.000 0.309 1047 G C -1.087 173.295 174.900 -0.863 0.000 1.279 1047 G CA -0.367 44.190 45.100 -0.906 0.000 1.042 1047 G HN 0.648 nan 8.290 nan 0.000 0.480 1048 Y N 0.765 120.882 120.300 -0.306 0.000 2.517 1048 Y HA 0.290 4.840 4.550 0.000 0.000 0.281 1048 Y C 1.967 177.764 175.900 -0.172 0.000 1.125 1048 Y CA 0.749 58.734 58.100 -0.190 0.000 1.283 1048 Y CB 0.167 38.460 38.460 -0.277 0.000 1.042 1048 Y HN 0.438 nan 8.280 nan 0.000 0.547 1049 K N 0.891 121.269 120.400 -0.037 0.000 2.366 1049 K HA 0.184 4.504 4.320 0.000 0.000 0.279 1049 K C 0.989 177.606 176.600 0.029 0.000 1.098 1049 K CA 1.144 57.420 56.287 -0.018 0.000 1.087 1049 K CB -0.559 31.919 32.500 -0.037 0.000 0.901 1049 K HN 0.551 nan 8.250 nan 0.000 0.463 1050 G N 2.223 111.055 108.800 0.053 0.000 2.278 1050 G HA2 -0.291 3.669 3.960 0.000 0.000 0.210 1050 G HA3 -0.291 3.669 3.960 0.000 0.000 0.210 1050 G C 0.068 175.057 174.900 0.148 0.000 1.000 1050 G CA 0.082 45.236 45.100 0.091 0.000 0.635 1050 G HN 0.820 nan 8.290 nan 0.000 0.495 1051 S N 0.269 116.070 115.700 0.169 0.000 2.589 1051 S HA 0.602 5.072 4.470 0.000 0.000 0.265 1051 S C 0.933 175.605 174.600 0.120 0.000 1.342 1051 S CA 0.381 58.706 58.200 0.209 0.000 1.005 1051 S CB 1.164 64.485 63.200 0.201 0.000 0.909 1051 S HN 1.690 nan 8.310 nan 0.000 0.555 1052 C N -0.681 118.697 119.300 0.129 0.000 2.803 1052 C HA 0.815 5.275 4.460 0.000 0.000 0.389 1052 C C -0.582 174.394 174.990 -0.023 0.000 1.433 1052 C CA -1.228 57.868 59.018 0.130 0.000 1.714 1052 C CB -0.402 27.452 27.740 0.190 0.000 2.106 1052 C HN 0.753 nan 8.230 nan 0.000 0.480 1053 F N 1.624 121.611 119.950 0.062 0.000 2.300 1053 F HA 0.329 4.856 4.527 0.000 0.000 0.364 1053 F C 2.032 177.805 175.800 -0.046 0.000 1.090 1053 F CA -0.394 57.581 58.000 -0.042 0.000 1.200 1053 F CB -0.007 38.986 39.000 -0.012 0.000 1.493 1053 F HN 0.752 nan 8.300 nan 0.000 0.518 1054 H N 1.124 120.238 119.070 0.073 0.000 2.457 1054 H HA -0.005 4.551 4.556 0.000 0.000 0.294 1054 H C 0.579 175.953 175.328 0.078 0.000 1.064 1054 H CA 0.644 56.731 56.048 0.066 0.000 1.330 1054 H CB 0.267 30.039 29.762 0.017 0.000 1.395 1054 H HN 0.392 nan 8.280 nan 0.000 0.541 1055 R N 0.896 121.196 120.500 -0.333 0.000 2.407 1055 R HA 0.453 4.793 4.340 0.000 0.000 0.298 1055 R C -1.447 174.828 176.300 -0.042 0.000 1.166 1055 R CA -0.348 55.680 56.100 -0.121 0.000 1.006 1055 R CB 0.585 30.802 30.300 -0.138 0.000 1.145 1055 R HN 0.120 nan 8.270 nan 0.000 0.538 1056 I N 6.602 127.199 120.570 0.045 0.000 2.390 1056 I HA 0.326 4.496 4.170 0.000 0.000 0.283 1056 I C -0.299 175.866 176.117 0.080 0.000 1.016 1056 I CA -0.632 60.706 61.300 0.063 0.000 1.151 1056 I CB 1.735 39.781 38.000 0.077 0.000 1.293 1056 I HN 0.484 nan 8.210 nan 0.000 0.458 1057 I N 8.184 128.815 120.570 0.101 0.000 2.330 1057 I HA 0.307 4.477 4.170 0.000 0.000 0.286 1057 I C -2.296 173.920 176.117 0.164 0.000 1.025 1057 I CA -2.034 59.363 61.300 0.162 0.000 1.197 1057 I CB 1.037 39.211 38.000 0.291 0.000 1.358 1057 I HN 0.164 nan 8.210 nan 0.000 0.467 1058 P HA -0.023 nan 4.420 nan 0.000 0.260 1058 P C 0.979 178.355 177.300 0.128 0.000 1.172 1058 P CA 1.003 64.155 63.100 0.086 0.000 0.760 1058 P CB 0.552 32.284 31.700 0.053 0.000 0.773 1059 G N 2.009 110.886 108.800 0.128 0.000 2.253 1059 G HA2 -0.352 3.608 3.960 0.000 0.000 0.251 1059 G HA3 -0.352 3.608 3.960 0.000 0.000 0.251 1059 G C 0.488 175.562 174.900 0.289 0.000 0.998 1059 G CA 0.198 45.396 45.100 0.163 0.000 0.621 1059 G HN 0.492 nan 8.290 nan 0.000 0.524 1060 F N 1.159 121.178 119.950 0.115 0.000 2.478 1060 F HA 0.744 5.271 4.527 0.000 0.000 0.260 1060 F C 0.898 176.786 175.800 0.146 0.000 0.974 1060 F CA 1.628 59.726 58.000 0.163 0.000 1.075 1060 F CB 0.045 39.140 39.000 0.158 0.000 1.165 1060 F HN 0.471 nan 8.300 nan 0.000 0.692 1061 M N -1.013 118.508 119.600 -0.131 0.000 2.949 1061 M HA 0.467 4.947 4.480 0.000 0.000 0.270 1061 M C -1.883 174.376 176.300 -0.068 0.000 1.221 1061 M CA -1.207 53.976 55.300 -0.196 0.000 0.818 1061 M CB 1.748 34.084 32.600 -0.440 0.000 1.635 1061 M HN -0.079 nan 8.290 nan 0.000 0.492 1062 C N 1.182 120.505 119.300 0.038 0.000 2.340 1062 C HA 0.806 5.266 4.460 0.000 0.000 0.323 1062 C C -0.756 174.379 174.990 0.243 0.000 1.260 1062 C CA -0.349 58.741 59.018 0.120 0.000 1.464 1062 C CB 1.213 28.971 27.740 0.031 0.000 2.156 1062 C HN 0.838 nan 8.230 nan 0.000 0.476 1063 Q N 1.797 121.659 119.800 0.104 0.000 2.342 1063 Q HA 0.727 5.067 4.340 0.000 0.000 0.267 1063 Q C -0.094 175.583 176.000 -0.539 0.000 1.038 1063 Q CA -0.108 55.594 55.803 -0.168 0.000 0.832 1063 Q CB 2.050 30.634 28.738 -0.256 0.000 1.323 1063 Q HN 0.990 nan 8.270 nan 0.000 0.448 1064 G N -0.206 108.015 108.800 -0.965 0.000 2.753 1064 G HA2 0.559 4.519 3.960 0.000 0.000 0.303 1064 G HA3 0.559 4.519 3.960 0.000 0.000 0.303 1064 G C 0.085 174.464 174.900 -0.870 0.000 1.242 1064 G CA -0.047 44.401 45.100 -1.087 0.000 0.810 1064 G HN 1.127 nan 8.290 nan 0.000 0.515 1065 G N -0.795 107.752 108.800 -0.421 0.000 2.179 1065 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 1065 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 1065 G C 0.110 175.155 174.900 0.242 0.000 0.990 1065 G CA 0.693 45.953 45.100 0.266 0.000 0.646 1065 G HN 0.895 nan 8.290 nan 0.000 0.517 1066 D N 1.016 121.413 120.400 -0.006 0.000 2.517 1066 D HA 0.434 5.074 4.640 0.000 0.000 0.220 1066 D C 1.493 177.563 176.300 -0.383 0.000 1.158 1066 D CA -0.766 53.084 54.000 -0.250 0.000 0.992 1066 D CB -0.678 39.929 40.800 -0.321 0.000 1.058 1066 D HN 0.352 nan 8.370 nan 0.000 0.516 1067 F N 0.772 120.552 119.950 -0.282 0.000 2.789 1067 F HA 0.123 4.650 4.527 -0.000 0.000 0.300 1067 F C 1.753 177.215 175.800 -0.563 0.000 1.132 1067 F CA 0.338 58.083 58.000 -0.425 0.000 1.404 1067 F CB -0.491 38.433 39.000 -0.128 0.000 1.114 1067 F HN 0.129 nan 8.300 nan 0.000 0.584 1068 T N -2.080 112.075 114.554 -0.665 0.000 2.990 1068 T HA 0.168 4.518 4.350 0.000 0.000 0.237 1068 T C 1.983 176.559 174.700 -0.206 0.000 1.009 1068 T CA 0.072 61.962 62.100 -0.350 0.000 1.195 1068 T CB -0.187 68.450 68.868 -0.386 0.000 0.885 1068 T HN 0.066 nan 8.240 nan 0.000 0.424 1069 R N 0.631 120.976 120.500 -0.259 0.000 2.075 1069 R HA 0.130 4.470 4.340 0.000 0.000 0.226 1069 R C 0.687 176.999 176.300 0.020 0.000 1.114 1069 R CA 1.138 57.177 56.100 -0.101 0.000 0.972 1069 R CB -0.892 29.320 30.300 -0.145 0.000 0.869 1069 R HN 0.698 nan 8.270 nan 0.000 0.437 1070 H N -0.553 118.434 119.070 -0.139 0.000 3.132 1070 H HA -0.114 4.442 4.556 0.000 0.000 0.237 1070 H C 0.398 175.630 175.328 -0.160 0.000 1.189 1070 H CA 1.115 57.101 56.048 -0.104 0.000 1.129 1070 H CB -1.426 28.317 29.762 -0.033 0.000 1.225 1070 H HN 0.434 nan 8.280 nan 0.000 0.323 1071 N N -0.202 118.373 118.700 -0.210 0.000 2.557 1071 N HA 0.235 4.975 4.740 0.000 0.000 0.217 1071 N C 1.556 176.701 175.510 -0.609 0.000 1.062 1071 N CA 1.272 54.166 53.050 -0.261 0.000 0.863 1071 N CB 0.590 39.001 38.487 -0.126 0.000 1.390 1071 N HN 0.309 nan 8.380 nan 0.000 0.445 1072 G N -1.775 106.661 108.800 -0.608 0.000 2.731 1072 G HA2 -0.051 3.909 3.960 0.000 0.000 0.219 1072 G HA3 -0.051 3.909 3.960 0.000 0.000 0.219 1072 G C 0.141 174.907 174.900 -0.223 0.000 0.989 1072 G CA 0.307 45.086 45.100 -0.534 0.000 0.871 1072 G HN 0.304 nan 8.290 nan 0.000 0.591 1073 T N -0.299 114.125 114.554 -0.217 0.000 2.975 1073 T HA 0.442 4.792 4.350 0.000 0.000 0.261 1073 T C 1.414 176.015 174.700 -0.166 0.000 0.984 1073 T CA 0.937 62.950 62.100 -0.145 0.000 0.911 1073 T CB 1.044 69.845 68.868 -0.112 0.000 1.127 1073 T HN 0.700 nan 8.240 nan 0.000 0.514 1074 G N 0.026 108.686 108.800 -0.233 0.000 2.736 1074 G HA2 0.655 4.615 3.960 0.000 0.000 0.229 1074 G HA3 0.655 4.615 3.960 0.000 0.000 0.229 1074 G C 0.118 174.796 174.900 -0.370 0.000 1.380 1074 G CA -0.142 44.784 45.100 -0.290 0.000 1.040 1074 G HN 0.658 nan 8.290 nan 0.000 0.568 1075 G N -1.332 107.109 108.800 -0.598 0.000 2.555 1075 G HA2 0.468 4.428 3.960 0.000 0.000 0.686 1075 G HA3 0.468 4.428 3.960 0.000 0.000 0.686 1075 G C -0.773 173.799 174.900 -0.547 0.000 1.275 1075 G CA -0.008 44.599 45.100 -0.822 0.000 0.871 1075 G HN 1.501 nan 8.290 nan 0.000 0.603 1076 K N -1.353 118.808 120.400 -0.398 0.000 2.610 1076 K HA 0.651 4.971 4.320 0.000 0.000 0.267 1076 K C -0.003 176.709 176.600 0.187 0.000 0.943 1076 K CA -0.301 55.928 56.287 -0.096 0.000 0.862 1076 K CB 1.020 33.384 32.500 -0.226 0.000 1.376 1076 K HN 1.663 nan 8.250 nan 0.000 0.412 1077 S N 1.428 117.275 115.700 0.244 0.000 2.624 1077 S HA 0.255 4.725 4.470 0.000 0.000 0.263 1077 S C 1.485 176.200 174.600 0.191 0.000 1.287 1077 S CA -0.648 57.733 58.200 0.301 0.000 0.990 1077 S CB 0.092 63.617 63.200 0.541 0.000 0.950 1077 S HN 0.745 nan 8.310 nan 0.000 0.561 1078 I N -2.277 118.193 120.570 -0.166 0.000 3.564 1078 I HA 0.160 4.330 4.170 0.000 0.000 0.294 1078 I C -0.051 175.883 176.117 -0.307 0.000 1.289 1078 I CA -0.024 61.128 61.300 -0.246 0.000 1.325 1078 I CB -0.636 37.059 38.000 -0.508 0.000 1.039 1078 I HN 0.503 nan 8.210 nan 0.000 0.474 1079 Y N 1.386 121.748 120.300 0.103 0.000 3.252 1079 Y HA 0.643 5.193 4.550 0.000 0.000 0.369 1079 Y C 2.210 178.168 175.900 0.096 0.000 1.223 1079 Y CA 0.116 58.247 58.100 0.051 0.000 1.036 1079 Y CB -1.163 37.277 38.460 -0.033 0.000 1.152 1079 Y HN -0.150 nan 8.280 nan 0.000 0.885 1080 G N -0.467 108.519 108.800 0.310 0.000 2.798 1080 G HA2 -0.051 3.909 3.960 0.000 0.000 0.202 1080 G HA3 -0.051 3.909 3.960 0.000 0.000 0.202 1080 G C 1.003 176.003 174.900 0.168 0.000 1.432 1080 G CA 1.370 46.586 45.100 0.194 0.000 0.861 1080 G HN 0.573 nan 8.290 nan 0.000 0.598 1081 E N -1.881 118.420 120.200 0.168 0.000 2.661 1081 E HA 0.174 4.524 4.350 0.000 0.000 0.202 1081 E C 0.332 177.015 176.600 0.139 0.000 0.911 1081 E CA -0.020 56.445 56.400 0.108 0.000 1.581 1081 E CB 0.569 30.297 29.700 0.047 0.000 1.667 1081 E HN 0.331 nan 8.360 nan 0.000 0.911 1082 K N -0.371 120.131 120.400 0.171 0.000 2.208 1082 K HA 0.591 4.911 4.320 0.000 0.000 0.241 1082 K C -1.070 175.723 176.600 0.322 0.000 1.087 1082 K CA -0.693 55.673 56.287 0.132 0.000 0.883 1082 K CB 1.618 34.142 32.500 0.041 0.000 1.360 1082 K HN 0.065 nan 8.250 nan 0.000 0.496 1083 F N -1.898 118.088 119.950 0.059 0.000 2.767 1083 F HA 0.285 4.812 4.527 -0.000 0.000 0.317 1083 F C -1.708 174.088 175.800 -0.007 0.000 1.119 1083 F CA -1.266 56.747 58.000 0.022 0.000 0.971 1083 F CB 0.476 39.489 39.000 0.021 0.000 1.251 1083 F HN 0.295 nan 8.300 nan 0.000 0.450 1084 E N 2.187 122.500 120.200 0.187 0.000 2.414 1084 E HA 0.138 4.488 4.350 0.000 0.000 0.263 1084 E C -0.852 175.773 176.600 0.043 0.000 1.000 1084 E CA -0.025 56.412 56.400 0.062 0.000 0.914 1084 E CB 0.262 29.990 29.700 0.048 0.000 0.948 1084 E HN 0.424 nan 8.360 nan 0.000 0.444 1085 D N 4.281 124.620 120.400 -0.102 0.000 2.357 1085 D HA -0.094 4.546 4.640 0.000 0.000 0.265 1085 D C 0.773 176.932 176.300 -0.235 0.000 1.334 1085 D CA 0.180 54.044 54.000 -0.227 0.000 0.984 1085 D CB 0.626 41.163 40.800 -0.438 0.000 1.077 1085 D HN 0.642 nan 8.370 nan 0.000 0.514 1086 E N 2.669 122.814 120.200 -0.091 0.000 2.200 1086 E HA -0.346 4.004 4.350 0.000 0.000 0.211 1086 E C 0.255 176.772 176.600 -0.138 0.000 1.048 1086 E CA 2.054 58.409 56.400 -0.076 0.000 0.851 1086 E CB 0.237 29.922 29.700 -0.025 0.000 0.747 1086 E HN 0.712 nan 8.360 nan 0.000 0.462 1087 N N -3.466 115.078 118.700 -0.261 0.000 3.575 1087 N HA 0.197 4.937 4.740 0.000 0.000 0.343 1087 N C -1.128 174.089 175.510 -0.488 0.000 1.574 1087 N CA -0.620 52.288 53.050 -0.237 0.000 0.832 1087 N CB 0.144 38.594 38.487 -0.062 0.000 2.151 1087 N HN -0.026 nan 8.380 nan 0.000 0.552 1088 F N -0.834 119.148 119.950 0.053 0.000 2.438 1088 F HA 0.500 5.027 4.527 0.000 0.000 0.381 1088 F C 0.355 176.189 175.800 0.057 0.000 1.448 1088 F CA -0.665 57.373 58.000 0.064 0.000 1.070 1088 F CB -0.115 38.922 39.000 0.062 0.000 1.432 1088 F HN 0.427 nan 8.300 nan 0.000 0.504 1089 I N -0.358 120.311 120.570 0.164 0.000 2.500 1089 I HA -0.072 4.098 4.170 0.000 0.000 0.252 1089 I C 0.622 176.794 176.117 0.092 0.000 1.142 1089 I CA 1.037 62.400 61.300 0.106 0.000 1.451 1089 I CB 0.080 38.113 38.000 0.055 0.000 1.093 1089 I HN -0.069 nan 8.210 nan 0.000 0.430 1090 L N 1.440 122.726 121.223 0.105 0.000 2.307 1090 L HA 0.367 4.707 4.340 0.000 0.000 0.282 1090 L C -0.281 176.640 176.870 0.084 0.000 1.051 1090 L CA -0.464 54.420 54.840 0.072 0.000 0.804 1090 L CB 1.189 43.294 42.059 0.077 0.000 1.197 1090 L HN 0.004 nan 8.230 nan 0.000 0.431 1091 K N 0.719 121.157 120.400 0.063 0.000 2.156 1091 K HA 0.385 4.705 4.320 0.000 0.000 0.250 1091 K C -0.764 175.860 176.600 0.040 0.000 0.955 1091 K CA -0.905 55.451 56.287 0.114 0.000 0.855 1091 K CB 1.139 33.711 32.500 0.120 0.000 1.101 1091 K HN 0.401 nan 8.250 nan 0.000 0.434 1092 H N 0.969 120.064 119.070 0.041 0.000 2.998 1092 H HA 0.009 4.565 4.556 0.000 0.000 0.241 1092 H C 0.642 175.965 175.328 -0.008 0.000 1.852 1092 H CA -0.033 56.020 56.048 0.008 0.000 1.419 1092 H CB -0.700 29.042 29.762 -0.034 0.000 1.793 1092 H HN 0.627 nan 8.280 nan 0.000 0.553 1093 T N -1.688 112.914 114.554 0.080 0.000 3.113 1093 T HA 0.242 4.592 4.350 0.000 0.000 0.263 1093 T C 1.157 175.888 174.700 0.052 0.000 1.143 1093 T CA 0.364 62.499 62.100 0.059 0.000 1.090 1093 T CB 0.299 69.190 68.868 0.039 0.000 0.922 1093 T HN 0.617 nan 8.240 nan 0.000 0.521 1094 G N 0.779 109.612 108.800 0.054 0.000 2.315 1094 G HA2 0.437 4.397 3.960 0.000 0.000 0.294 1094 G HA3 0.437 4.397 3.960 0.000 0.000 0.294 1094 G C -3.409 171.522 174.900 0.050 0.000 1.300 1094 G CA -1.274 43.857 45.100 0.052 0.000 0.843 1094 G HN -0.067 nan 8.290 nan 0.000 0.527 1095 P HA 0.366 nan 4.420 nan 0.000 0.265 1095 P C 1.023 178.338 177.300 0.025 0.000 1.193 1095 P CA 2.119 65.245 63.100 0.043 0.000 0.765 1095 P CB 1.040 32.762 31.700 0.037 0.000 0.823 1096 G N 3.094 111.907 108.800 0.023 0.000 2.339 1096 G HA2 -0.193 3.767 3.960 0.000 0.000 0.209 1096 G HA3 -0.193 3.767 3.960 0.000 0.000 0.209 1096 G C 0.180 175.079 174.900 -0.002 0.000 1.015 1096 G CA -0.552 44.551 45.100 0.005 0.000 0.635 1096 G HN 0.463 nan 8.290 nan 0.000 0.499 1097 I N 1.957 122.521 120.570 -0.010 0.000 2.906 1097 I HA 0.120 4.290 4.170 0.000 0.000 0.302 1097 I C 0.532 176.567 176.117 -0.137 0.000 1.220 1097 I CA 0.255 61.516 61.300 -0.064 0.000 1.441 1097 I CB 0.502 38.464 38.000 -0.063 0.000 1.336 1097 I HN 0.295 nan 8.210 nan 0.000 0.565 1098 L N 7.415 128.490 121.223 -0.245 0.000 2.280 1098 L HA 0.449 4.789 4.340 0.000 0.000 0.287 1098 L C -0.058 176.589 176.870 -0.372 0.000 1.023 1098 L CA 0.475 55.076 54.840 -0.399 0.000 0.819 1098 L CB 1.358 42.988 42.059 -0.715 0.000 1.212 1098 L HN 0.644 nan 8.230 nan 0.000 0.420 1099 S N 4.850 120.280 115.700 -0.451 0.000 2.632 1099 S HA 0.706 5.176 4.470 0.000 0.000 0.289 1099 S C -0.628 173.820 174.600 -0.253 0.000 1.115 1099 S CA -0.849 57.130 58.200 -0.368 0.000 0.889 1099 S CB 1.165 63.935 63.200 -0.717 0.000 1.116 1099 S HN 0.573 nan 8.310 nan 0.000 0.486 1100 M N 3.038 122.580 119.600 -0.097 0.000 2.146 1100 M HA 0.407 4.887 4.480 0.000 0.000 0.357 1100 M C 0.335 176.863 176.300 0.378 0.000 1.261 1100 M CA -0.379 54.928 55.300 0.012 0.000 1.106 1100 M CB 0.399 32.848 32.600 -0.251 0.000 1.612 1100 M HN 0.777 nan 8.290 nan 0.000 0.470 1101 A N 4.859 127.933 122.820 0.424 0.000 2.340 1101 A HA 0.671 4.991 4.320 0.000 0.000 0.268 1101 A C 0.026 177.776 177.584 0.277 0.000 1.100 1101 A CA -0.413 51.852 52.037 0.380 0.000 0.803 1101 A CB 0.296 19.451 19.000 0.259 0.000 1.043 1101 A HN 0.934 nan 8.150 nan 0.000 0.488 1102 N N -1.305 117.580 118.700 0.308 0.000 2.927 1102 N HA 0.553 5.293 4.740 0.000 0.000 0.248 1102 N C -0.968 174.629 175.510 0.144 0.000 1.443 1102 N CA -0.066 53.095 53.050 0.184 0.000 0.870 1102 N CB 1.277 39.854 38.487 0.149 0.000 1.444 1102 N HN 0.714 nan 8.380 nan 0.000 0.519 1103 A N -0.101 122.760 122.820 0.068 0.000 3.232 1103 A HA 0.773 5.093 4.320 0.000 0.000 0.312 1103 A C 0.833 178.434 177.584 0.028 0.000 1.185 1103 A CA 0.134 52.198 52.037 0.045 0.000 1.011 1103 A CB -1.507 17.504 19.000 0.019 0.000 1.096 1103 A HN 1.756 nan 8.150 nan 0.000 0.543 1104 G N 0.792 109.610 108.800 0.030 0.000 2.710 1104 G HA2 -0.020 3.940 3.960 0.000 0.000 0.668 1104 G HA3 -0.020 3.940 3.960 0.000 0.000 0.668 1104 G C -3.255 171.648 174.900 0.005 0.000 1.320 1104 G CA -0.846 44.258 45.100 0.005 0.000 0.860 1104 G HN 0.348 nan 8.290 nan 0.000 0.538 1105 P HA 0.268 nan 4.420 nan 0.000 0.269 1105 P C 0.252 177.570 177.300 0.030 0.000 1.209 1105 P CA 0.386 63.516 63.100 0.050 0.000 0.776 1105 P CB 0.226 31.966 31.700 0.066 0.000 0.876 1106 N N -0.256 118.458 118.700 0.024 0.000 2.738 1106 N HA -0.139 4.601 4.740 0.000 0.000 0.249 1106 N C -0.372 175.114 175.510 -0.040 0.000 1.047 1106 N CA 1.649 54.692 53.050 -0.012 0.000 0.707 1106 N CB -2.140 36.357 38.487 0.016 0.000 0.937 1106 N HN 0.575 nan 8.380 nan 0.000 0.545 1107 T N -4.197 110.310 114.554 -0.078 0.000 3.884 1107 T HA 0.180 4.530 4.350 0.000 0.000 0.284 1107 T C -0.278 174.324 174.700 -0.164 0.000 0.961 1107 T CA -0.730 61.319 62.100 -0.085 0.000 1.071 1107 T CB 0.065 68.913 68.868 -0.033 0.000 1.121 1107 T HN 0.035 nan 8.240 nan 0.000 0.496 1108 N N 1.577 120.054 118.700 -0.372 0.000 2.420 1108 N HA 0.364 5.104 4.740 0.000 0.000 0.262 1108 N C 0.966 176.138 175.510 -0.563 0.000 1.144 1108 N CA 0.306 52.985 53.050 -0.617 0.000 0.952 1108 N CB 1.730 39.464 38.487 -1.255 0.000 1.081 1108 N HN 0.642 nan 8.380 nan 0.000 0.480 1109 G N 0.962 109.653 108.800 -0.181 0.000 2.529 1109 G HA2 0.009 3.969 3.960 0.000 0.000 0.220 1109 G HA3 0.009 3.969 3.960 0.000 0.000 0.220 1109 G C 0.814 175.831 174.900 0.195 0.000 1.976 1109 G CA 0.307 45.420 45.100 0.022 0.000 0.789 1109 G HN 0.552 nan 8.290 nan 0.000 0.695 1110 S N -1.468 114.357 115.700 0.209 0.000 2.617 1110 S HA 0.261 4.731 4.470 0.000 0.000 0.278 1110 S C 0.555 175.492 174.600 0.562 0.000 1.082 1110 S CA -0.175 58.282 58.200 0.429 0.000 1.228 1110 S CB 0.144 63.586 63.200 0.404 0.000 1.130 1110 S HN 0.352 nan 8.310 nan 0.000 0.621 1111 Q N 1.256 121.239 119.800 0.303 0.000 2.364 1111 Q HA 0.536 4.876 4.340 0.000 0.000 0.267 1111 Q C -0.696 175.506 176.000 0.336 0.000 0.999 1111 Q CA 0.085 56.027 55.803 0.231 0.000 0.886 1111 Q CB 0.523 29.313 28.738 0.087 0.000 1.243 1111 Q HN 0.654 nan 8.270 nan 0.000 0.415 1112 F N -0.266 119.827 119.950 0.239 0.000 2.745 1112 F HA 0.775 5.302 4.527 -0.000 0.000 0.316 1112 F C -1.524 174.461 175.800 0.308 0.000 1.155 1112 F CA -1.698 56.468 58.000 0.277 0.000 0.937 1112 F CB 1.120 40.340 39.000 0.367 0.000 1.361 1112 F HN 0.416 nan 8.300 nan 0.000 0.472 1113 F N -0.163 119.928 119.950 0.235 0.000 2.619 1113 F HA 0.807 5.334 4.527 -0.000 0.000 0.308 1113 F C -1.979 173.968 175.800 0.245 0.000 1.097 1113 F CA -1.820 56.238 58.000 0.097 0.000 0.953 1113 F CB 1.328 40.264 39.000 -0.106 0.000 1.287 1113 F HN 0.493 nan 8.300 nan 0.000 0.446 1114 I N 3.014 123.789 120.570 0.343 0.000 2.330 1114 I HA 0.334 4.504 4.170 0.000 0.000 0.289 1114 I C -0.485 175.734 176.117 0.171 0.000 1.001 1114 I CA -0.679 60.755 61.300 0.223 0.000 1.193 1114 I CB 1.205 39.416 38.000 0.352 0.000 1.345 1114 I HN 0.701 nan 8.210 nan 0.000 0.461 1115 C N 3.936 123.299 119.300 0.106 0.000 2.637 1115 C HA 0.198 4.658 4.460 0.000 0.000 0.418 1115 C C 1.646 176.685 174.990 0.081 0.000 1.319 1115 C CA -0.293 58.794 59.018 0.116 0.000 1.949 1115 C CB -0.096 27.717 27.740 0.122 0.000 2.639 1115 C HN 0.857 nan 8.230 nan 0.000 0.594 1116 T N -0.995 113.609 114.554 0.084 0.000 3.215 1116 T HA 0.590 4.940 4.350 0.000 0.000 0.271 1116 T C -0.062 174.698 174.700 0.099 0.000 1.012 1116 T CA 0.325 62.469 62.100 0.073 0.000 0.899 1116 T CB -0.023 68.879 68.868 0.058 0.000 1.089 1116 T HN 1.215 nan 8.240 nan 0.000 0.552 1117 A N 0.703 123.593 122.820 0.116 0.000 2.456 1117 A HA 0.607 4.927 4.320 0.000 0.000 0.294 1117 A C -1.503 176.146 177.584 0.108 0.000 1.057 1117 A CA -1.168 50.946 52.037 0.129 0.000 0.623 1117 A CB 0.602 19.717 19.000 0.191 0.000 1.338 1117 A HN 0.206 nan 8.150 nan 0.000 0.464 1118 K N 1.328 121.789 120.400 0.102 0.000 2.338 1118 K HA 0.400 4.720 4.320 0.000 0.000 0.290 1118 K C -0.091 176.488 176.600 -0.034 0.000 1.069 1118 K CA 0.796 57.119 56.287 0.060 0.000 0.941 1118 K CB 0.165 32.714 32.500 0.081 0.000 1.023 1118 K HN 0.801 nan 8.250 nan 0.000 0.477 1119 T N 1.486 115.892 114.554 -0.247 0.000 3.444 1119 T HA 0.076 4.426 4.350 0.000 0.000 0.265 1119 T C 0.755 174.955 174.700 -0.833 0.000 1.537 1119 T CA -0.752 60.722 62.100 -1.044 0.000 1.530 1119 T CB 0.465 68.796 68.868 -0.893 0.000 0.958 1119 T HN 0.673 nan 8.240 nan 0.000 0.684 1120 E N 1.104 121.116 120.200 -0.313 0.000 2.463 1120 E HA -0.155 4.195 4.350 0.000 0.000 0.201 1120 E C 1.086 177.662 176.600 -0.040 0.000 1.045 1120 E CA 0.460 56.810 56.400 -0.084 0.000 0.872 1120 E CB -0.552 29.184 29.700 0.061 0.000 0.797 1120 E HN 0.973 nan 8.360 nan 0.000 0.538 1121 W N 0.647 121.955 121.300 0.013 0.000 2.584 1121 W HA 0.201 4.861 4.660 -0.000 0.000 0.264 1121 W C 1.542 178.042 176.519 -0.032 0.000 1.264 1121 W CA 0.038 57.376 57.345 -0.012 0.000 1.306 1121 W CB -0.626 28.821 29.460 -0.022 0.000 1.110 1121 W HN -0.116 nan 8.180 nan 0.000 0.606 1122 L N 1.236 122.214 121.223 -0.408 0.000 2.599 1122 L HA 0.086 4.426 4.340 0.000 0.000 0.230 1122 L C 0.025 176.774 176.870 -0.201 0.000 1.141 1122 L CA 0.090 54.750 54.840 -0.300 0.000 0.877 1122 L CB -0.882 40.780 42.059 -0.663 0.000 1.009 1122 L HN -0.222 nan 8.230 nan 0.000 0.447 1123 D N 1.201 121.538 120.400 -0.105 0.000 2.450 1123 D HA 0.272 4.912 4.640 0.000 0.000 0.247 1123 D C 1.283 177.572 176.300 -0.019 0.000 1.162 1123 D CA 1.239 55.303 54.000 0.108 0.000 0.879 1123 D CB 1.015 41.881 40.800 0.111 0.000 1.163 1123 D HN 0.250 nan 8.370 nan 0.000 0.472 1124 G N 2.475 111.229 108.800 -0.076 0.000 2.179 1124 G HA2 -0.389 3.571 3.960 0.000 0.000 0.260 1124 G HA3 -0.389 3.571 3.960 0.000 0.000 0.260 1124 G C 1.105 175.357 174.900 -1.080 0.000 0.977 1124 G CA 0.728 45.450 45.100 -0.629 0.000 0.641 1124 G HN 0.550 nan 8.290 nan 0.000 0.533 1125 K N -0.816 119.339 120.400 -0.408 0.000 2.329 1125 K HA 0.188 4.509 4.320 0.000 0.000 0.198 1125 K C 0.341 176.913 176.600 -0.047 0.000 1.085 1125 K CA 0.041 56.152 56.287 -0.294 0.000 0.961 1125 K CB 0.336 32.716 32.500 -0.200 0.000 0.971 1125 K HN 0.453 nan 8.250 nan 0.000 0.502 1126 H N 0.297 119.637 119.070 0.450 0.000 2.637 1126 H HA 0.236 4.792 4.556 0.000 0.000 0.363 1126 H C -1.030 174.652 175.328 0.589 0.000 1.131 1126 H CA -0.828 55.560 56.048 0.566 0.000 1.183 1126 H CB 2.021 32.154 29.762 0.618 0.000 1.637 1126 H HN -0.191 nan 8.280 nan 0.000 0.531 1127 V N 3.226 123.383 119.914 0.405 0.000 2.427 1127 V HA 0.081 4.201 4.120 0.000 0.000 0.268 1127 V C 0.768 176.909 176.094 0.080 0.000 1.046 1127 V CA -0.652 61.721 62.300 0.122 0.000 0.970 1127 V CB 0.431 32.168 31.823 -0.142 0.000 1.001 1127 V HN 0.362 nan 8.190 nan 0.000 0.476 1128 V N 6.826 126.786 119.914 0.076 0.000 2.530 1128 V HA 0.301 4.421 4.120 0.000 0.000 0.282 1128 V C 0.500 176.746 176.094 0.253 0.000 1.048 1128 V CA -0.020 62.302 62.300 0.036 0.000 0.997 1128 V CB 0.932 32.663 31.823 -0.154 0.000 0.987 1128 V HN 0.943 nan 8.190 nan 0.000 0.477 1129 F N 1.722 121.566 119.950 -0.177 0.000 2.880 1129 F HA 0.814 5.341 4.527 -0.000 0.000 0.328 1129 F C 0.321 175.782 175.800 -0.565 0.000 1.146 1129 F CA -0.987 56.899 58.000 -0.190 0.000 1.135 1129 F CB -0.028 38.858 39.000 -0.189 0.000 1.151 1129 F HN 0.612 nan 8.300 nan 0.000 0.523 1130 G N 0.851 109.170 108.800 -0.803 0.000 2.315 1130 G HA2 0.454 4.414 3.960 0.000 0.000 0.294 1130 G HA3 0.454 4.414 3.960 0.000 0.000 0.294 1130 G C -2.275 172.268 174.900 -0.595 0.000 1.300 1130 G CA -0.658 43.695 45.100 -1.245 0.000 0.843 1130 G HN 0.376 nan 8.290 nan 0.000 0.527 1131 K N -0.401 119.751 120.400 -0.412 0.000 2.562 1131 K HA 0.544 4.864 4.320 0.000 0.000 0.267 1131 K C -0.889 175.658 176.600 -0.088 0.000 0.938 1131 K CA -0.658 55.551 56.287 -0.131 0.000 0.840 1131 K CB 1.498 33.995 32.500 -0.005 0.000 1.390 1131 K HN 0.859 nan 8.250 nan 0.000 0.428 1132 V N 4.705 124.569 119.914 -0.083 0.000 2.539 1132 V HA -0.052 4.068 4.120 0.000 0.000 0.300 1132 V C 1.574 177.557 176.094 -0.186 0.000 1.019 1132 V CA 0.673 62.828 62.300 -0.241 0.000 1.160 1132 V CB 0.052 31.762 31.823 -0.187 0.000 0.901 1132 V HN 0.760 nan 8.190 nan 0.000 0.481 1133 K N 3.485 123.746 120.400 -0.232 0.000 2.044 1133 K HA 0.160 4.480 4.320 0.000 0.000 0.204 1133 K C 0.331 176.851 176.600 -0.134 0.000 1.045 1133 K CA 0.810 57.011 56.287 -0.143 0.000 0.951 1133 K CB 0.308 32.730 32.500 -0.129 0.000 0.738 1133 K HN 0.700 nan 8.250 nan 0.000 0.443 1134 E N -1.446 118.650 120.200 -0.174 0.000 2.331 1134 E HA 0.334 4.684 4.350 0.000 0.000 0.275 1134 E C -0.644 175.860 176.600 -0.161 0.000 0.895 1134 E CA -0.275 56.043 56.400 -0.137 0.000 0.753 1134 E CB 2.225 31.858 29.700 -0.113 0.000 1.216 1134 E HN 0.341 nan 8.360 nan 0.000 0.434 1135 G N 1.669 110.399 108.800 -0.117 0.000 2.143 1135 G HA2 -0.243 3.717 3.960 0.000 0.000 0.175 1135 G HA3 -0.243 3.717 3.960 0.000 0.000 0.175 1135 G C 0.621 175.464 174.900 -0.095 0.000 1.004 1135 G CA 0.231 45.269 45.100 -0.103 0.000 0.671 1135 G HN 0.479 nan 8.290 nan 0.000 0.512 1136 M N 2.097 121.643 119.600 -0.090 0.000 2.279 1136 M HA 0.017 4.497 4.480 0.000 0.000 0.264 1136 M C 2.275 178.540 176.300 -0.057 0.000 1.062 1136 M CA 2.247 57.505 55.300 -0.070 0.000 1.099 1136 M CB -0.457 32.110 32.600 -0.056 0.000 1.394 1136 M HN 0.537 nan 8.290 nan 0.000 0.426 1137 N N -0.392 118.276 118.700 -0.053 0.000 2.494 1137 N HA -0.103 4.637 4.740 0.000 0.000 0.182 1137 N C 1.157 176.637 175.510 -0.051 0.000 1.076 1137 N CA 0.869 53.891 53.050 -0.048 0.000 0.908 1137 N CB -0.324 38.140 38.487 -0.038 0.000 0.967 1137 N HN 0.338 nan 8.380 nan 0.000 0.449 1138 I N 0.578 121.119 120.570 -0.049 0.000 3.030 1138 I HA 0.025 4.195 4.170 0.000 0.000 0.270 1138 I C 1.970 178.054 176.117 -0.054 0.000 1.211 1138 I CA 0.268 61.547 61.300 -0.036 0.000 1.479 1138 I CB -0.395 37.593 38.000 -0.021 0.000 1.105 1138 I HN -0.059 nan 8.210 nan 0.000 0.447 1139 V N 0.467 120.340 119.914 -0.068 0.000 2.500 1139 V HA -0.076 4.044 4.120 0.000 0.000 0.243 1139 V C 2.205 178.238 176.094 -0.101 0.000 1.039 1139 V CA 1.024 63.274 62.300 -0.084 0.000 1.053 1139 V CB -0.341 31.452 31.823 -0.050 0.000 0.695 1139 V HN 0.255 nan 8.190 nan 0.000 0.463 1140 E N 0.449 120.596 120.200 -0.088 0.000 2.268 1140 E HA -0.066 4.284 4.350 0.000 0.000 0.195 1140 E C 2.178 178.678 176.600 -0.166 0.000 0.995 1140 E CA 1.069 57.409 56.400 -0.100 0.000 0.836 1140 E CB -0.210 29.449 29.700 -0.069 0.000 0.763 1140 E HN 0.592 nan 8.360 nan 0.000 0.491 1141 A N 0.973 123.697 122.820 -0.161 0.000 1.930 1141 A HA -0.116 4.204 4.320 0.000 0.000 0.215 1141 A C 2.125 179.459 177.584 -0.417 0.000 1.176 1141 A CA 1.261 53.168 52.037 -0.216 0.000 0.632 1141 A CB -0.382 18.571 19.000 -0.077 0.000 0.819 1141 A HN 0.344 nan 8.150 nan 0.000 0.445 1142 M N -1.869 117.581 119.600 -0.250 0.000 2.502 1142 M HA 0.286 4.766 4.480 0.000 0.000 0.243 1142 M C 1.450 177.620 176.300 -0.218 0.000 1.130 1142 M CA 1.203 56.397 55.300 -0.177 0.000 1.055 1142 M CB -0.055 32.523 32.600 -0.037 0.000 1.457 1142 M HN 0.394 nan 8.290 nan 0.000 0.488 1143 E N 2.816 122.868 120.200 -0.247 0.000 2.112 1143 E HA -0.140 4.210 4.350 0.000 0.000 0.190 1143 E C 1.985 178.472 176.600 -0.188 0.000 0.979 1143 E CA 0.907 57.216 56.400 -0.151 0.000 0.814 1143 E CB 0.048 29.686 29.700 -0.102 0.000 0.762 1143 E HN 0.725 nan 8.360 nan 0.000 0.460 1144 R N -0.301 119.970 120.500 -0.382 0.000 2.357 1144 R HA -0.065 4.275 4.340 0.000 0.000 0.202 1144 R C 0.462 176.607 176.300 -0.260 0.000 1.047 1144 R CA 0.611 56.495 56.100 -0.360 0.000 1.034 1144 R CB -0.242 29.798 30.300 -0.432 0.000 0.875 1144 R HN 0.114 nan 8.270 nan 0.000 0.473 1145 F N 0.597 120.556 119.950 0.014 0.000 2.653 1145 F HA 0.419 4.946 4.527 0.000 0.000 0.304 1145 F C 1.314 177.131 175.800 0.028 0.000 1.092 1145 F CA -0.860 57.151 58.000 0.020 0.000 1.279 1145 F CB 0.243 39.253 39.000 0.017 0.000 1.044 1145 F HN 0.051 nan 8.300 nan 0.000 0.564 1146 G N -0.553 108.340 108.800 0.155 0.000 2.511 1146 G HA2 0.454 4.414 3.960 0.000 0.000 0.316 1146 G HA3 0.454 4.414 3.960 0.000 0.000 0.316 1146 G C -0.462 174.496 174.900 0.097 0.000 1.210 1146 G CA -0.240 44.931 45.100 0.118 0.000 0.969 1146 G HN 0.116 nan 8.290 nan 0.000 0.492 1147 S N -1.752 114.000 115.700 0.087 0.000 2.786 1147 S HA 0.420 4.890 4.470 0.000 0.000 0.307 1147 S C 1.543 176.184 174.600 0.069 0.000 1.121 1147 S CA -0.804 57.439 58.200 0.072 0.000 0.975 1147 S CB 1.166 64.406 63.200 0.066 0.000 1.220 1147 S HN 0.399 nan 8.310 nan 0.000 0.550 1148 R N 1.695 122.228 120.500 0.055 0.000 2.075 1148 R HA -0.053 4.287 4.340 0.000 0.000 0.232 1148 R C 1.519 177.850 176.300 0.052 0.000 1.126 1148 R CA 2.044 58.172 56.100 0.047 0.000 0.963 1148 R CB -1.709 28.608 30.300 0.028 0.000 0.858 1148 R HN 0.856 nan 8.270 nan 0.000 0.435 1149 N N -0.919 117.812 118.700 0.051 0.000 2.398 1149 N HA 0.049 4.789 4.740 0.000 0.000 0.188 1149 N C 0.945 176.500 175.510 0.075 0.000 1.122 1149 N CA 0.796 53.879 53.050 0.054 0.000 0.866 1149 N CB 0.725 39.238 38.487 0.042 0.000 0.970 1149 N HN 0.242 nan 8.380 nan 0.000 0.462 1150 G N 0.362 109.213 108.800 0.085 0.000 2.284 1150 G HA2 -0.336 3.624 3.960 0.000 0.000 0.216 1150 G HA3 -0.336 3.624 3.960 0.000 0.000 0.216 1150 G C -0.012 174.939 174.900 0.085 0.000 1.009 1150 G CA -0.048 45.106 45.100 0.089 0.000 0.625 1150 G HN 0.563 nan 8.290 nan 0.000 0.501 1151 K N 2.403 122.852 120.400 0.082 0.000 2.530 1151 K HA 0.323 4.643 4.320 0.000 0.000 0.280 1151 K C 0.730 177.384 176.600 0.090 0.000 1.004 1151 K CA 1.035 57.372 56.287 0.083 0.000 1.071 1151 K CB 0.063 32.604 32.500 0.068 0.000 0.876 1151 K HN 0.483 nan 8.250 nan 0.000 0.487 1152 T N 1.121 115.734 114.554 0.099 0.000 2.829 1152 T HA 0.198 4.548 4.350 0.000 0.000 0.282 1152 T C 0.939 175.693 174.700 0.091 0.000 0.990 1152 T CA -0.894 61.273 62.100 0.113 0.000 1.028 1152 T CB 1.813 70.761 68.868 0.133 0.000 0.951 1152 T HN 0.506 nan 8.240 nan 0.000 0.460 1153 S N 2.185 117.945 115.700 0.100 0.000 2.338 1153 S HA 0.031 4.501 4.470 0.000 0.000 0.218 1153 S C 0.887 175.494 174.600 0.011 0.000 1.032 1153 S CA 0.875 59.111 58.200 0.060 0.000 0.999 1153 S CB -0.214 63.033 63.200 0.079 0.000 0.905 1153 S HN 0.696 nan 8.310 nan 0.000 0.439 1154 K N 0.975 121.359 120.400 -0.027 0.000 2.177 1154 K HA 0.402 4.722 4.320 0.000 0.000 0.238 1154 K C -0.672 175.923 176.600 -0.009 0.000 1.015 1154 K CA -0.492 55.737 56.287 -0.098 0.000 0.922 1154 K CB 0.691 32.990 32.500 -0.334 0.000 1.127 1154 K HN 0.004 nan 8.250 nan 0.000 0.469 1155 K N 1.441 121.836 120.400 -0.009 0.000 2.234 1155 K HA 0.314 4.634 4.320 0.000 0.000 0.282 1155 K C -0.590 176.060 176.600 0.083 0.000 1.039 1155 K CA -0.401 55.917 56.287 0.052 0.000 0.928 1155 K CB 0.632 33.156 32.500 0.040 0.000 1.039 1155 K HN 0.278 nan 8.250 nan 0.000 0.470 1156 I N 3.234 123.899 120.570 0.158 0.000 2.382 1156 I HA 0.228 4.398 4.170 0.000 0.000 0.285 1156 I C -0.218 176.077 176.117 0.296 0.000 1.007 1156 I CA -0.465 60.960 61.300 0.209 0.000 1.142 1156 I CB 0.940 39.068 38.000 0.214 0.000 1.289 1156 I HN 0.558 nan 8.210 nan 0.000 0.453 1157 T N 6.212 120.905 114.554 0.232 0.000 2.908 1157 T HA 0.604 4.954 4.350 0.000 0.000 0.290 1157 T C 0.406 175.234 174.700 0.212 0.000 1.034 1157 T CA -0.497 61.732 62.100 0.216 0.000 1.010 1157 T CB 2.399 71.348 68.868 0.135 0.000 1.068 1157 T HN 0.272 nan 8.240 nan 0.000 0.481 1158 I N 2.712 123.367 120.570 0.141 0.000 2.256 1158 I HA 0.214 4.384 4.170 0.000 0.000 0.294 1158 I C 1.621 177.783 176.117 0.074 0.000 1.127 1158 I CA -0.475 60.861 61.300 0.059 0.000 1.247 1158 I CB 0.498 38.357 38.000 -0.235 0.000 1.460 1158 I HN 0.872 nan 8.210 nan 0.000 0.511 1159 A N 4.497 127.388 122.820 0.119 0.000 1.917 1159 A HA -0.156 4.164 4.320 0.000 0.000 0.219 1159 A C 0.967 178.613 177.584 0.104 0.000 1.182 1159 A CA 1.662 53.764 52.037 0.107 0.000 0.633 1159 A CB -0.083 18.987 19.000 0.117 0.000 0.819 1159 A HN 0.666 nan 8.150 nan 0.000 0.448 1160 D N -3.758 116.726 120.400 0.140 0.000 2.643 1160 D HA 0.514 5.154 4.640 0.000 0.000 0.283 1160 D C -1.664 174.698 176.300 0.102 0.000 1.242 1160 D CA 0.494 54.568 54.000 0.124 0.000 0.863 1160 D CB 2.013 42.916 40.800 0.172 0.000 1.382 1160 D HN 0.557 nan 8.370 nan 0.000 0.444 1161 C N -0.507 118.765 119.300 -0.046 0.000 3.283 1161 C HA 0.983 5.443 4.460 0.000 0.000 0.359 1161 C C -0.045 174.653 174.990 -0.488 0.000 1.160 1161 C CA -0.510 58.311 59.018 -0.328 0.000 1.232 1161 C CB 1.028 28.754 27.740 -0.023 0.000 1.571 1161 C HN 0.753 nan 8.230 nan 0.000 0.522 1162 G N 0.678 108.911 108.800 -0.945 0.000 2.488 1162 G HA2 0.587 4.547 3.960 0.000 0.000 0.301 1162 G HA3 0.587 4.547 3.960 0.000 0.000 0.301 1162 G C -2.461 172.235 174.900 -0.339 0.000 1.339 1162 G CA -0.446 44.377 45.100 -0.461 0.000 0.803 1162 G HN 1.067 nan 8.290 nan 0.000 0.482 1163 Q N -0.501 119.270 119.800 -0.049 0.000 2.316 1163 Q HA 0.617 4.957 4.340 0.000 0.000 0.264 1163 Q C -0.157 175.931 176.000 0.147 0.000 0.987 1163 Q CA -0.676 55.159 55.803 0.053 0.000 0.852 1163 Q CB 1.587 30.332 28.738 0.011 0.000 1.287 1163 Q HN 0.425 nan 8.270 nan 0.000 0.448 1164 L N 2.173 123.501 121.223 0.175 0.000 2.731 1164 L HA 0.443 4.783 4.340 0.000 0.000 0.240 1164 L C 0.425 177.335 176.870 0.066 0.000 1.120 1164 L CA 0.161 55.078 54.840 0.129 0.000 0.913 1164 L CB 0.584 42.717 42.059 0.124 0.000 1.213 1164 L HN 0.705 nan 8.230 nan 0.000 0.515 1165 E N 0.000 120.234 120.200 0.057 0.000 2.725 1165 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1165 E CA 0.000 56.421 56.400 0.035 0.000 0.976 1165 E CB 0.000 29.716 29.700 0.027 0.000 0.812 1165 E HN 0.000 nan 8.360 nan 0.000 0.440