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 1jq7_1_A DATA FIRST_RESID 1007 DATA SEQUENCE QSQAVAPVYV GGFLARYDQS PDEAELLLPR DVVEHWLXXX XXXXXXXSVA DATA SEQUENCE LPLNINHDDT AVVGHVAAMQ SVRDGLFCLG CVTSPRFLEI VRRASEKSEL DATA SEQUENCE VSRGPVSPLQ PDKVVEFLSG SYAGLSLSSX XXXXXXXXXX XXXXXXXPFK DATA SEQUENCE HVALCSVGRR RGTLAVYGRD PEWVTQRFPD LTAADRDGLR AQWXXXXXXX DATA SEQUENCE XXXXXDPFRS DSYGLLGNYV DALYIRERLP KLRYDKQLVG VTERESYVKA 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 1007 Q HA 0.000 nan 4.340 nan 0.000 0.214 1007 Q C 0.000 175.966 176.000 -0.057 0.000 1.003 1007 Q CA 0.000 55.768 55.803 -0.059 0.000 1.022 1007 Q CB 0.000 28.703 28.738 -0.059 0.000 1.108 1008 S N 0.894 116.566 115.700 -0.045 0.000 2.420 1008 S HA -0.120 4.350 4.470 0.000 0.000 0.237 1008 S C 1.042 175.617 174.600 -0.043 0.000 1.023 1008 S CA 1.473 59.648 58.200 -0.040 0.000 0.991 1008 S CB -0.048 63.135 63.200 -0.030 0.000 0.792 1008 S HN 0.392 nan 8.310 nan 0.000 0.488 1009 Q N -0.174 119.598 119.800 -0.046 0.000 2.292 1009 Q HA 0.358 4.698 4.340 0.000 0.000 0.247 1009 Q C 0.899 176.861 176.000 -0.062 0.000 0.911 1009 Q CA 0.271 56.046 55.803 -0.047 0.000 0.948 1009 Q CB 0.230 28.942 28.738 -0.044 0.000 1.093 1009 Q HN 0.584 nan 8.270 nan 0.000 0.428 1010 A N -0.299 122.479 122.820 -0.070 0.000 1.878 1010 A HA 0.078 4.398 4.320 0.000 0.000 0.201 1010 A C 1.097 178.628 177.584 -0.088 0.000 1.684 1010 A CA -0.052 51.932 52.037 -0.088 0.000 1.113 1010 A CB 0.516 19.453 19.000 -0.105 0.000 1.131 1010 A HN 0.198 nan 8.150 nan 0.000 0.472 1011 V N 0.942 120.809 119.914 -0.078 0.000 3.226 1011 V HA 0.573 4.693 4.120 0.000 0.000 0.385 1011 V C 0.549 176.610 176.094 -0.055 0.000 1.268 1011 V CA 0.170 62.426 62.300 -0.073 0.000 1.443 1011 V CB -1.277 30.505 31.823 -0.067 0.000 1.290 1011 V HN 0.569 nan 8.190 nan 0.000 0.490 1012 A N 0.730 123.516 122.820 -0.056 0.000 2.337 1012 A HA 0.898 5.218 4.320 0.000 0.000 0.331 1012 A C -2.631 174.909 177.584 -0.074 0.000 1.137 1012 A CA -2.100 49.909 52.037 -0.047 0.000 0.807 1012 A CB 0.830 19.810 19.000 -0.034 0.000 1.250 1012 A HN 0.356 nan 8.150 nan 0.000 0.468 1013 P HA 0.162 nan 4.420 nan 0.000 0.266 1013 P C -0.853 176.292 177.300 -0.258 0.000 1.180 1013 P CA 0.255 63.229 63.100 -0.211 0.000 0.765 1013 P CB 0.338 31.869 31.700 -0.281 0.000 0.806 1014 V N 3.965 123.705 119.914 -0.290 0.000 2.448 1014 V HA 0.304 4.424 4.120 0.000 0.000 0.295 1014 V C -0.542 175.383 176.094 -0.282 0.000 1.025 1014 V CA -0.505 61.699 62.300 -0.161 0.000 0.859 1014 V CB 1.013 32.835 31.823 -0.001 0.000 0.988 1014 V HN 0.398 nan 8.190 nan 0.000 0.431 1015 Y N 2.948 123.287 120.300 0.065 0.000 2.323 1015 Y HA 0.640 5.190 4.550 0.000 0.000 0.331 1015 Y C 0.150 176.069 175.900 0.032 0.000 1.092 1015 Y CA -0.439 57.657 58.100 -0.008 0.000 1.150 1015 Y CB 2.038 40.442 38.460 -0.093 0.000 1.200 1015 Y HN 0.448 nan 8.280 nan 0.000 0.472 1016 V N 3.315 123.266 119.914 0.062 0.000 2.588 1016 V HA 0.941 5.061 4.120 0.000 0.000 0.304 1016 V C -0.530 175.448 176.094 -0.194 0.000 1.042 1016 V CA -0.226 61.960 62.300 -0.191 0.000 0.877 1016 V CB 1.487 33.076 31.823 -0.391 0.000 0.996 1016 V HN 0.836 nan 8.190 nan 0.000 0.425 1017 G N 3.116 111.798 108.800 -0.196 0.000 2.612 1017 G HA2 0.897 4.857 3.960 0.000 0.000 0.298 1017 G HA3 0.897 4.857 3.960 0.000 0.000 0.298 1017 G C -0.386 174.413 174.900 -0.168 0.000 1.336 1017 G CA -0.169 44.803 45.100 -0.213 0.000 0.953 1017 G HN 1.608 nan 8.290 nan 0.000 0.482 1018 G N -0.953 107.406 108.800 -0.736 0.000 2.317 1018 G HA2 0.414 4.374 3.960 0.000 0.000 0.293 1018 G HA3 0.414 4.374 3.960 0.000 0.000 0.293 1018 G C -1.526 172.960 174.900 -0.690 0.000 1.287 1018 G CA -1.020 43.683 45.100 -0.661 0.000 0.850 1018 G HN 0.570 nan 8.290 nan 0.000 0.515 1019 F N 0.618 120.344 119.950 -0.373 0.000 2.394 1019 F HA 0.446 4.973 4.527 0.000 0.000 0.340 1019 F C 1.448 177.134 175.800 -0.189 0.000 1.105 1019 F CA -0.737 57.122 58.000 -0.236 0.000 1.124 1019 F CB 1.626 40.502 39.000 -0.205 0.000 1.145 1019 F HN 0.152 nan 8.300 nan 0.000 0.505 1020 L N 2.883 124.129 121.223 0.038 0.000 2.556 1020 L HA 0.371 4.711 4.340 0.000 0.000 0.226 1020 L C 0.434 177.295 176.870 -0.015 0.000 1.089 1020 L CA 0.099 54.926 54.840 -0.021 0.000 0.864 1020 L CB 0.129 42.144 42.059 -0.072 0.000 1.067 1020 L HN 0.585 nan 8.230 nan 0.000 0.477 1021 A N -0.264 122.500 122.820 -0.092 0.000 2.572 1021 A HA 0.759 5.079 4.320 0.000 0.000 0.295 1021 A C -0.997 176.373 177.584 -0.357 0.000 1.072 1021 A CA -0.535 51.429 52.037 -0.122 0.000 0.691 1021 A CB 1.772 20.759 19.000 -0.021 0.000 1.291 1021 A HN -0.044 nan 8.150 nan 0.000 0.404 1022 R N 1.979 122.342 120.500 -0.227 0.000 2.487 1022 R HA 0.284 4.624 4.340 0.000 0.000 0.288 1022 R C -0.198 176.037 176.300 -0.109 0.000 1.394 1022 R CA -0.486 55.425 56.100 -0.316 0.000 1.155 1022 R CB -0.019 30.199 30.300 -0.136 0.000 1.156 1022 R HN 0.823 nan 8.270 nan 0.000 0.553 1023 Y N 1.021 121.234 120.300 -0.145 0.000 1.956 1023 Y HA -0.330 4.220 4.550 0.000 0.000 0.258 1023 Y C 1.669 177.540 175.900 -0.048 0.000 1.152 1023 Y CA 2.141 60.191 58.100 -0.083 0.000 1.093 1023 Y CB -0.899 37.507 38.460 -0.090 0.000 0.945 1023 Y HN 0.502 nan 8.280 nan 0.000 0.488 1024 D N -0.038 120.436 120.400 0.124 0.000 2.404 1024 D HA -0.094 4.546 4.640 0.000 0.000 0.256 1024 D C -0.242 176.097 176.300 0.065 0.000 1.189 1024 D CA 0.430 54.473 54.000 0.073 0.000 0.965 1024 D CB -0.548 40.280 40.800 0.047 0.000 0.901 1024 D HN 0.192 nan 8.370 nan 0.000 0.517 1025 Q N 0.428 120.272 119.800 0.073 0.000 2.394 1025 Q HA 0.181 4.521 4.340 0.000 0.000 0.261 1025 Q C -0.923 175.124 176.000 0.079 0.000 1.023 1025 Q CA -0.386 55.469 55.803 0.087 0.000 0.720 1025 Q CB 1.835 30.630 28.738 0.095 0.000 1.241 1025 Q HN 0.167 nan 8.270 nan 0.000 0.483 1026 S N 4.019 119.759 115.700 0.067 0.000 2.507 1026 S HA 0.141 4.611 4.470 0.000 0.000 0.299 1026 S C -2.103 172.527 174.600 0.050 0.000 1.214 1026 S CA -0.715 57.515 58.200 0.051 0.000 1.137 1026 S CB 0.004 63.227 63.200 0.038 0.000 1.009 1026 S HN 0.212 nan 8.310 nan 0.000 0.512 1027 P HA 0.054 nan 4.420 nan 0.000 0.262 1027 P C 0.728 178.050 177.300 0.036 0.000 1.455 1027 P CA -0.101 63.030 63.100 0.050 0.000 1.217 1027 P CB 0.104 31.838 31.700 0.057 0.000 1.625 1028 D N 1.653 122.070 120.400 0.028 0.000 2.322 1028 D HA -0.196 4.444 4.640 0.000 0.000 0.210 1028 D C 0.475 176.786 176.300 0.018 0.000 0.983 1028 D CA 1.298 55.308 54.000 0.017 0.000 0.902 1028 D CB 0.048 40.850 40.800 0.004 0.000 0.905 1028 D HN 0.412 nan 8.370 nan 0.000 0.483 1029 E N 0.429 120.644 120.200 0.025 0.000 2.292 1029 E HA 0.613 4.963 4.350 0.000 0.000 0.258 1029 E C 0.760 177.377 176.600 0.028 0.000 1.115 1029 E CA -0.168 56.247 56.400 0.026 0.000 0.929 1029 E CB 0.481 30.200 29.700 0.032 0.000 1.161 1029 E HN 0.363 nan 8.360 nan 0.000 0.453 1030 A N -0.006 122.830 122.820 0.027 0.000 2.802 1030 A HA 0.348 4.669 4.320 0.000 0.000 0.204 1030 A C 2.300 179.904 177.584 0.033 0.000 1.677 1030 A CA 2.074 54.127 52.037 0.026 0.000 1.023 1030 A CB -1.378 17.635 19.000 0.022 0.000 1.619 1030 A HN 1.725 nan 8.150 nan 0.000 0.751 1031 E N -0.675 119.545 120.200 0.034 0.000 2.330 1031 E HA -0.370 3.980 4.350 0.000 0.000 0.239 1031 E C 1.751 178.389 176.600 0.064 0.000 1.097 1031 E CA 3.232 59.659 56.400 0.045 0.000 1.031 1031 E CB -2.076 27.650 29.700 0.043 0.000 0.885 1031 E HN 1.366 nan 8.360 nan 0.000 0.479 1032 L N -1.202 120.059 121.223 0.064 0.000 2.256 1032 L HA -0.127 4.213 4.340 0.000 0.000 0.218 1032 L C 1.747 178.674 176.870 0.095 0.000 1.089 1032 L CA 1.085 55.974 54.840 0.081 0.000 0.777 1032 L CB -1.382 40.718 42.059 0.069 0.000 0.890 1032 L HN 0.408 nan 8.230 nan 0.000 0.439 1033 L N 1.405 122.672 121.223 0.074 0.000 2.667 1033 L HA -0.071 4.269 4.340 0.000 0.000 0.296 1033 L C -0.001 176.924 176.870 0.092 0.000 1.252 1033 L CA 0.330 55.211 54.840 0.069 0.000 0.891 1033 L CB 0.225 42.307 42.059 0.039 0.000 1.141 1033 L HN 0.290 nan 8.230 nan 0.000 0.501 1034 L N 6.320 127.608 121.223 0.108 0.000 2.487 1034 L HA 0.457 4.797 4.340 0.000 0.000 0.261 1034 L C -2.528 174.421 176.870 0.131 0.000 1.223 1034 L CA -0.945 53.981 54.840 0.143 0.000 0.883 1034 L CB 1.062 43.268 42.059 0.245 0.000 1.065 1034 L HN 0.233 nan 8.230 nan 0.000 0.488 1035 P HA 0.318 nan 4.420 nan 0.000 0.276 1035 P C 0.595 177.756 177.300 -0.231 0.000 1.230 1035 P CA -0.387 62.606 63.100 -0.177 0.000 0.776 1035 P CB 0.959 32.556 31.700 -0.172 0.000 0.888 1036 R N 2.380 122.543 120.500 -0.562 0.000 2.198 1036 R HA -0.298 4.042 4.340 0.000 0.000 0.258 1036 R C 1.086 177.304 176.300 -0.137 0.000 1.173 1036 R CA 1.913 57.812 56.100 -0.334 0.000 0.991 1036 R CB -0.408 29.574 30.300 -0.530 0.000 0.879 1036 R HN 0.539 nan 8.270 nan 0.000 0.460 1037 D N -0.407 119.879 120.400 -0.190 0.000 2.191 1037 D HA -0.208 4.432 4.640 0.000 0.000 0.190 1037 D C 1.795 178.018 176.300 -0.130 0.000 1.007 1037 D CA 2.123 56.034 54.000 -0.148 0.000 0.865 1037 D CB -0.106 40.593 40.800 -0.168 0.000 0.929 1037 D HN 0.179 nan 8.370 nan 0.000 0.447 1038 V N 0.563 120.358 119.914 -0.198 0.000 2.249 1038 V HA -0.199 3.921 4.120 0.000 0.000 0.239 1038 V C 2.638 178.723 176.094 -0.014 0.000 1.038 1038 V CA 1.139 63.247 62.300 -0.319 0.000 1.005 1038 V CB -0.924 30.341 31.823 -0.930 0.000 0.646 1038 V HN -0.003 nan 8.190 nan 0.000 0.455 1039 V N 0.373 120.406 119.914 0.199 0.000 2.282 1039 V HA -0.477 3.643 4.120 0.000 0.000 0.253 1039 V C 2.479 178.803 176.094 0.384 0.000 1.048 1039 V CA 2.855 65.446 62.300 0.485 0.000 1.095 1039 V CB -1.356 30.707 31.823 0.401 0.000 0.742 1039 V HN 0.598 nan 8.190 nan 0.000 0.483 1040 E N -0.491 119.858 120.200 0.248 0.000 2.095 1040 E HA -0.308 4.042 4.350 0.000 0.000 0.212 1040 E C 1.990 178.727 176.600 0.229 0.000 1.044 1040 E CA 2.216 58.739 56.400 0.204 0.000 0.857 1040 E CB -0.633 29.151 29.700 0.139 0.000 0.764 1040 E HN 0.909 nan 8.360 nan 0.000 0.462 1041 H N -0.707 118.431 119.070 0.113 0.000 2.253 1041 H HA -0.193 4.363 4.556 0.000 0.000 0.296 1041 H C 1.608 177.053 175.328 0.194 0.000 1.074 1041 H CA 1.960 58.063 56.048 0.093 0.000 1.263 1041 H CB -0.646 29.118 29.762 0.002 0.000 1.363 1041 H HN 0.216 nan 8.280 nan 0.000 0.489 1042 W N 1.000 122.197 121.300 -0.172 0.000 2.303 1042 W HA -0.142 4.518 4.660 0.000 0.000 0.287 1042 W C 0.757 177.213 176.519 -0.105 0.000 1.213 1042 W CA 0.977 58.145 57.345 -0.295 0.000 1.203 1042 W CB -0.797 28.521 29.460 -0.238 0.000 1.136 1042 W HN 0.163 nan 8.180 nan 0.000 0.547 1055 V N 1.903 121.836 119.914 0.032 0.000 3.843 1055 V HA 0.740 4.860 4.120 0.000 0.000 0.289 1055 V C 0.364 176.479 176.094 0.036 0.000 1.065 1055 V CA 0.365 62.682 62.300 0.029 0.000 1.079 1055 V CB 0.320 32.160 31.823 0.028 0.000 1.192 1055 V HN 0.945 nan 8.190 nan 0.000 0.464 1056 A N 2.341 125.182 122.820 0.034 0.000 3.257 1056 A HA 0.635 4.955 4.320 0.000 0.000 0.308 1056 A C -0.000 177.620 177.584 0.061 0.000 1.175 1056 A CA -0.677 51.384 52.037 0.040 0.000 1.018 1056 A CB -1.285 17.724 19.000 0.016 0.000 1.088 1056 A HN 1.285 nan 8.150 nan 0.000 0.567 1057 L N 0.346 121.611 121.223 0.071 0.000 2.660 1057 L HA 0.299 4.639 4.340 0.000 0.000 0.272 1057 L C -2.178 174.748 176.870 0.094 0.000 1.194 1057 L CA -0.842 54.050 54.840 0.086 0.000 0.945 1057 L CB -1.065 41.045 42.059 0.084 0.000 1.212 1057 L HN 0.236 nan 8.230 nan 0.000 0.490 1058 P HA 0.355 nan 4.420 nan 0.000 0.281 1058 P C -0.959 176.362 177.300 0.035 0.000 1.281 1058 P CA -0.740 62.397 63.100 0.062 0.000 0.811 1058 P CB 1.752 33.468 31.700 0.027 0.000 1.154 1059 L N 1.768 122.978 121.223 -0.022 0.000 2.298 1059 L HA 0.396 4.736 4.340 0.000 0.000 0.284 1059 L C 0.508 177.288 176.870 -0.151 0.000 1.013 1059 L CA -0.399 54.396 54.840 -0.076 0.000 0.824 1059 L CB 0.367 42.360 42.059 -0.109 0.000 1.221 1059 L HN 0.574 nan 8.230 nan 0.000 0.418 1060 N N 4.178 122.766 118.700 -0.187 0.000 2.469 1060 N HA 0.468 5.208 4.740 0.000 0.000 0.286 1060 N C -1.035 174.299 175.510 -0.293 0.000 1.275 1060 N CA -1.105 51.798 53.050 -0.246 0.000 0.790 1060 N CB 1.875 40.202 38.487 -0.267 0.000 1.446 1060 N HN 0.202 nan 8.380 nan 0.000 0.501 1061 I N 2.271 122.670 120.570 -0.285 0.000 2.308 1061 I HA 0.071 4.241 4.170 0.000 0.000 0.293 1061 I C 0.833 176.852 176.117 -0.163 0.000 1.078 1061 I CA 0.291 61.418 61.300 -0.288 0.000 1.292 1061 I CB -0.505 37.352 38.000 -0.237 0.000 1.423 1061 I HN 0.864 nan 8.210 nan 0.000 0.493 1062 N N 5.993 124.582 118.700 -0.186 0.000 2.714 1062 N HA -0.270 4.470 4.740 0.000 0.000 0.250 1062 N C 0.668 176.118 175.510 -0.100 0.000 1.117 1062 N CA 1.320 54.291 53.050 -0.131 0.000 0.719 1062 N CB -0.577 37.939 38.487 0.049 0.000 1.081 1062 N HN 0.865 nan 8.380 nan 0.000 0.557 1063 H N -3.233 115.858 119.070 0.034 0.000 4.370 1063 H HA -0.161 4.395 4.556 0.000 0.000 0.114 1063 H C 0.017 175.282 175.328 -0.106 0.000 0.638 1063 H CA 1.095 57.156 56.048 0.022 0.000 1.203 1063 H CB -1.646 28.212 29.762 0.160 0.000 0.562 1063 H HN 0.467 nan 8.280 nan 0.000 0.652 1064 D N 3.352 123.759 120.400 0.012 0.000 2.662 1064 D HA -0.055 4.585 4.640 0.000 0.000 0.237 1064 D C 0.885 177.129 176.300 -0.094 0.000 1.154 1064 D CA 0.899 54.883 54.000 -0.027 0.000 0.861 1064 D CB 0.266 41.047 40.800 -0.032 0.000 1.146 1064 D HN 0.499 nan 8.370 nan 0.000 0.518 1065 D N 1.808 122.156 120.400 -0.086 0.000 2.346 1065 D HA -0.104 4.536 4.640 0.000 0.000 0.248 1065 D C 0.913 177.156 176.300 -0.095 0.000 1.173 1065 D CA 0.113 54.048 54.000 -0.108 0.000 0.878 1065 D CB -0.205 40.548 40.800 -0.078 0.000 0.919 1065 D HN 0.322 nan 8.370 nan 0.000 0.513 1066 T N -4.028 110.460 114.554 -0.110 0.000 3.337 1066 T HA 0.531 4.881 4.350 0.000 0.000 0.299 1066 T C 0.441 174.995 174.700 -0.244 0.000 0.998 1066 T CA -0.123 61.888 62.100 -0.149 0.000 0.948 1066 T CB 0.300 69.088 68.868 -0.133 0.000 1.170 1066 T HN 0.129 nan 8.240 nan 0.000 0.508 1067 A N 0.857 123.579 122.820 -0.163 0.000 2.843 1067 A HA 0.664 4.984 4.320 0.000 0.000 0.248 1067 A C -0.117 177.500 177.584 0.054 0.000 0.904 1067 A CA -0.328 51.658 52.037 -0.086 0.000 1.091 1067 A CB 0.252 19.232 19.000 -0.033 0.000 1.208 1067 A HN 0.391 nan 8.150 nan 0.000 0.476 1068 V N 0.713 120.657 119.914 0.051 0.000 2.732 1068 V HA 0.306 4.426 4.120 0.000 0.000 0.297 1068 V C 1.207 177.322 176.094 0.035 0.000 1.060 1068 V CA 0.448 62.743 62.300 -0.009 0.000 1.038 1068 V CB 1.530 33.339 31.823 -0.023 0.000 1.003 1068 V HN 0.787 nan 8.190 nan 0.000 0.481 1069 V N 0.317 120.143 119.914 -0.147 0.000 3.199 1069 V HA 0.871 4.991 4.120 0.000 0.000 0.331 1069 V C 0.372 176.392 176.094 -0.124 0.000 1.446 1069 V CA 0.591 62.759 62.300 -0.220 0.000 1.120 1069 V CB -0.256 31.200 31.823 -0.612 0.000 1.051 1069 V HN 1.332 nan 8.190 nan 0.000 0.495 1070 G N 0.470 109.245 108.800 -0.042 0.000 2.373 1070 G HA2 0.317 4.277 3.960 0.000 0.000 0.250 1070 G HA3 0.317 4.277 3.960 0.000 0.000 0.250 1070 G C -1.128 173.839 174.900 0.112 0.000 1.304 1070 G CA -0.118 45.005 45.100 0.038 0.000 0.948 1070 G HN 1.049 nan 8.290 nan 0.000 0.474 1071 H N -1.391 117.672 119.070 -0.011 0.000 2.855 1071 H HA 0.683 5.239 4.556 0.000 0.000 0.363 1071 H C -0.633 174.705 175.328 0.017 0.000 1.185 1071 H CA -0.808 55.247 56.048 0.011 0.000 1.174 1071 H CB 1.328 31.111 29.762 0.035 0.000 1.857 1071 H HN 0.582 nan 8.280 nan 0.000 0.565 1072 V N 2.093 122.063 119.914 0.093 0.000 2.056 1072 V HA 0.138 4.258 4.120 0.000 0.000 0.267 1072 V C 1.906 178.052 176.094 0.087 0.000 1.535 1072 V CA 0.418 62.731 62.300 0.022 0.000 1.475 1072 V CB -1.099 30.727 31.823 0.005 0.000 1.441 1072 V HN 1.007 nan 8.190 nan 0.000 0.500 1073 A N 2.951 125.834 122.820 0.106 0.000 1.771 1073 A HA -0.144 4.176 4.320 0.000 0.000 0.290 1073 A C 1.200 178.922 177.584 0.229 0.000 3.024 1073 A CA 2.611 54.796 52.037 0.246 0.000 0.911 1073 A CB -0.494 18.644 19.000 0.230 0.000 0.802 1073 A HN 1.673 nan 8.150 nan 0.000 0.514 1074 A N -3.367 119.558 122.820 0.176 0.000 2.605 1074 A HA 0.683 5.003 4.320 0.000 0.000 0.294 1074 A C -0.498 177.147 177.584 0.103 0.000 1.062 1074 A CA -0.209 51.922 52.037 0.157 0.000 0.682 1074 A CB 0.710 19.846 19.000 0.227 0.000 1.278 1074 A HN 0.495 nan 8.150 nan 0.000 0.410 1075 M N 0.433 120.076 119.600 0.070 0.000 2.821 1075 M HA 0.764 5.244 4.480 0.000 0.000 0.304 1075 M C -0.517 175.846 176.300 0.105 0.000 1.233 1075 M CA -0.570 54.755 55.300 0.042 0.000 0.851 1075 M CB 2.227 34.785 32.600 -0.070 0.000 1.723 1075 M HN 0.805 nan 8.290 nan 0.000 0.493 1076 Q N 1.285 121.161 119.800 0.127 0.000 3.244 1076 Q HA 0.125 4.465 4.340 0.000 0.000 0.181 1076 Q C -1.380 174.720 176.000 0.166 0.000 0.885 1076 Q CA -0.310 55.580 55.803 0.145 0.000 1.331 1076 Q CB 0.840 29.670 28.738 0.155 0.000 1.552 1076 Q HN 0.857 nan 8.270 nan 0.000 0.646 1077 S N 1.088 116.875 115.700 0.146 0.000 2.568 1077 S HA 0.592 5.062 4.470 0.000 0.000 0.282 1077 S C 0.396 175.075 174.600 0.131 0.000 1.338 1077 S CA 0.242 58.531 58.200 0.147 0.000 1.045 1077 S CB 1.331 64.651 63.200 0.199 0.000 0.873 1077 S HN 1.175 nan 8.310 nan 0.000 0.516 1078 V N -2.128 117.848 119.914 0.103 0.000 3.188 1078 V HA 0.853 4.973 4.120 0.000 0.000 0.305 1078 V C 1.341 177.479 176.094 0.074 0.000 1.232 1078 V CA -0.688 61.663 62.300 0.084 0.000 1.043 1078 V CB 0.594 32.455 31.823 0.064 0.000 1.068 1078 V HN 1.244 nan 8.190 nan 0.000 0.439 1079 R N 0.015 120.559 120.500 0.074 0.000 2.372 1079 R HA -0.218 4.123 4.340 0.000 0.000 0.273 1079 R C 0.582 176.922 176.300 0.067 0.000 1.195 1079 R CA 2.729 58.876 56.100 0.078 0.000 1.035 1079 R CB -1.572 28.758 30.300 0.049 0.000 0.877 1079 R HN 0.981 nan 8.270 nan 0.000 0.497 1080 D N -1.414 118.959 120.400 -0.045 0.000 2.613 1080 D HA 0.466 5.106 4.640 0.000 0.000 0.312 1080 D C 0.489 176.249 176.300 -0.901 0.000 1.202 1080 D CA 0.959 54.808 54.000 -0.251 0.000 0.825 1080 D CB 0.214 40.955 40.800 -0.098 0.000 1.113 1080 D HN 0.796 nan 8.370 nan 0.000 0.502 1081 G N 0.442 108.408 108.800 -1.390 0.000 2.660 1081 G HA2 -0.140 3.820 3.960 0.000 0.000 0.247 1081 G HA3 -0.140 3.820 3.960 0.000 0.000 0.247 1081 G C -1.069 173.308 174.900 -0.872 0.000 1.328 1081 G CA -0.850 43.068 45.100 -1.971 0.000 0.884 1081 G HN 0.338 nan 8.290 nan 0.000 0.531 1082 L N -0.051 120.842 121.223 -0.550 0.000 2.289 1082 L HA 0.888 5.228 4.340 0.000 0.000 0.285 1082 L C -0.473 176.489 176.870 0.154 0.000 1.049 1082 L CA -0.928 53.856 54.840 -0.093 0.000 0.804 1082 L CB 1.047 43.085 42.059 -0.035 0.000 1.195 1082 L HN 0.859 nan 8.230 nan 0.000 0.428 1083 F N 5.999 126.009 119.950 0.101 0.000 2.540 1083 F HA 0.665 5.192 4.527 0.000 0.000 0.317 1083 F C -0.454 175.348 175.800 0.002 0.000 1.104 1083 F CA -0.607 57.468 58.000 0.124 0.000 0.913 1083 F CB 1.304 40.376 39.000 0.121 0.000 1.170 1083 F HN 0.875 nan 8.300 nan 0.000 0.450 1084 C N 5.632 124.483 119.300 -0.749 0.000 2.994 1084 C HA 0.890 5.350 4.460 0.000 0.000 0.304 1084 C C -1.924 172.720 174.990 -0.577 0.000 1.273 1084 C CA -1.032 57.706 59.018 -0.467 0.000 1.537 1084 C CB 1.016 28.594 27.740 -0.270 0.000 2.001 1084 C HN 0.903 nan 8.230 nan 0.000 0.471 1085 L N 2.231 123.305 121.223 -0.249 0.000 2.365 1085 L HA 0.865 5.205 4.340 0.000 0.000 0.273 1085 L C 0.622 177.443 176.870 -0.082 0.000 1.000 1085 L CA 0.577 55.313 54.840 -0.172 0.000 0.819 1085 L CB 1.897 43.891 42.059 -0.109 0.000 1.284 1085 L HN 1.225 nan 8.230 nan 0.000 0.418 1086 G N 0.734 109.486 108.800 -0.079 0.000 2.932 1086 G HA2 0.538 4.498 3.960 0.000 0.000 0.283 1086 G HA3 0.538 4.498 3.960 0.000 0.000 0.283 1086 G C -1.436 173.404 174.900 -0.099 0.000 1.336 1086 G CA -0.375 44.662 45.100 -0.105 0.000 1.056 1086 G HN 0.656 nan 8.290 nan 0.000 0.522 1087 C N 0.951 120.059 119.300 -0.319 0.000 3.430 1087 C HA 0.405 4.865 4.460 0.000 0.000 0.268 1087 C C 0.004 174.761 174.990 -0.389 0.000 1.101 1087 C CA -0.687 58.049 59.018 -0.470 0.000 1.286 1087 C CB -1.032 26.387 27.740 -0.534 0.000 1.795 1087 C HN 0.587 nan 8.230 nan 0.000 0.569 1088 V N 5.132 124.900 119.914 -0.244 0.000 2.621 1088 V HA 0.064 4.184 4.120 0.000 0.000 0.300 1088 V C 1.682 177.699 176.094 -0.130 0.000 1.031 1088 V CA 2.033 64.241 62.300 -0.153 0.000 1.210 1088 V CB 0.136 31.924 31.823 -0.058 0.000 0.864 1088 V HN 0.928 nan 8.190 nan 0.000 0.477 1089 T N 0.230 114.739 114.554 -0.074 0.000 3.019 1089 T HA 0.039 4.389 4.350 0.000 0.000 0.247 1089 T C 1.202 175.898 174.700 -0.006 0.000 0.992 1089 T CA 0.536 62.622 62.100 -0.022 0.000 1.036 1089 T CB 0.004 68.904 68.868 0.054 0.000 1.063 1089 T HN 0.654 nan 8.240 nan 0.000 0.476 1090 S N 4.175 119.871 115.700 -0.008 0.000 3.723 1090 S HA -0.003 4.467 4.470 0.000 0.000 0.440 1090 S C -1.605 172.986 174.600 -0.016 0.000 0.901 1090 S CA -0.713 57.486 58.200 -0.003 0.000 1.831 1090 S CB -0.269 62.886 63.200 -0.076 0.000 1.036 1090 S HN 0.230 nan 8.310 nan 0.000 0.614 1091 P HA -0.045 nan 4.420 nan 0.000 0.234 1091 P C 1.150 178.431 177.300 -0.033 0.000 1.162 1091 P CA 0.454 63.543 63.100 -0.019 0.000 0.759 1091 P CB 0.159 31.858 31.700 -0.002 0.000 0.813 1092 R N -1.159 119.326 120.500 -0.025 0.000 2.121 1092 R HA 0.105 4.445 4.340 0.000 0.000 0.206 1092 R C 1.788 177.986 176.300 -0.170 0.000 1.094 1092 R CA 0.732 56.822 56.100 -0.016 0.000 1.055 1092 R CB -1.591 28.801 30.300 0.154 0.000 0.964 1092 R HN 0.031 nan 8.270 nan 0.000 0.473 1093 F N 1.066 120.678 119.950 -0.562 0.000 2.075 1093 F HA -0.037 4.490 4.527 0.000 0.000 0.297 1093 F C 1.636 177.207 175.800 -0.381 0.000 1.113 1093 F CA 1.631 59.144 58.000 -0.813 0.000 1.218 1093 F CB -0.367 37.944 39.000 -1.148 0.000 0.984 1093 F HN 0.015 nan 8.300 nan 0.000 0.472 1094 L N 0.131 121.173 121.223 -0.301 0.000 2.043 1094 L HA -0.236 4.104 4.340 0.000 0.000 0.212 1094 L C 2.493 179.161 176.870 -0.336 0.000 1.075 1094 L CA 1.821 56.482 54.840 -0.297 0.000 0.752 1094 L CB -0.805 41.180 42.059 -0.125 0.000 0.891 1094 L HN 0.197 nan 8.230 nan 0.000 0.432 1095 E N 0.711 120.756 120.200 -0.258 0.000 2.110 1095 E HA -0.188 4.162 4.350 0.000 0.000 0.193 1095 E C 2.018 178.462 176.600 -0.260 0.000 0.988 1095 E CA 1.315 57.589 56.400 -0.210 0.000 0.804 1095 E CB -0.103 29.519 29.700 -0.131 0.000 0.745 1095 E HN 0.435 nan 8.360 nan 0.000 0.458 1096 I N -0.545 119.825 120.570 -0.333 0.000 2.162 1096 I HA -0.226 3.944 4.170 0.000 0.000 0.238 1096 I C 2.245 178.105 176.117 -0.428 0.000 1.076 1096 I CA 0.849 61.959 61.300 -0.318 0.000 1.353 1096 I CB -0.653 37.180 38.000 -0.278 0.000 1.063 1096 I HN -0.029 nan 8.210 nan 0.000 0.408 1097 V N 1.225 120.774 119.914 -0.608 0.000 2.428 1097 V HA -0.344 3.776 4.120 0.000 0.000 0.255 1097 V C 2.660 178.372 176.094 -0.638 0.000 1.080 1097 V CA 2.082 64.000 62.300 -0.635 0.000 1.083 1097 V CB -0.968 30.511 31.823 -0.573 0.000 0.665 1097 V HN 0.427 nan 8.190 nan 0.000 0.461 1098 R N -0.045 120.190 120.500 -0.442 0.000 2.070 1098 R HA -0.130 4.210 4.340 0.000 0.000 0.227 1098 R C 2.584 178.667 176.300 -0.361 0.000 1.147 1098 R CA 1.676 57.566 56.100 -0.351 0.000 0.924 1098 R CB -0.351 29.803 30.300 -0.243 0.000 0.827 1098 R HN 0.291 nan 8.270 nan 0.000 0.431 1099 R N 0.064 120.387 120.500 -0.296 0.000 2.249 1099 R HA -0.113 4.227 4.340 0.000 0.000 0.230 1099 R C 1.885 178.000 176.300 -0.308 0.000 1.121 1099 R CA 1.022 56.974 56.100 -0.248 0.000 0.997 1099 R CB -0.111 30.079 30.300 -0.183 0.000 0.867 1099 R HN 0.354 nan 8.270 nan 0.000 0.465 1100 A N 0.458 122.997 122.820 -0.469 0.000 1.841 1100 A HA -0.154 4.166 4.320 0.000 0.000 0.214 1100 A C 2.014 179.208 177.584 -0.650 0.000 1.195 1100 A CA 1.757 53.446 52.037 -0.579 0.000 0.611 1100 A CB -0.712 17.751 19.000 -0.895 0.000 0.835 1100 A HN 0.489 nan 8.150 nan 0.000 0.443 1101 S N -0.079 115.040 115.700 -0.968 0.000 2.528 1101 S HA -0.178 4.292 4.470 0.000 0.000 0.244 1101 S C 1.462 175.927 174.600 -0.225 0.000 0.982 1101 S CA 1.479 59.382 58.200 -0.494 0.000 0.953 1101 S CB -0.303 62.674 63.200 -0.371 0.000 0.754 1101 S HN 0.536 nan 8.310 nan 0.000 0.529 1102 E N 2.134 122.188 120.200 -0.244 0.000 2.070 1102 E HA -0.055 4.295 4.350 0.000 0.000 0.197 1102 E C 0.597 177.135 176.600 -0.103 0.000 1.004 1102 E CA 1.280 57.589 56.400 -0.153 0.000 0.805 1102 E CB -0.054 29.557 29.700 -0.148 0.000 0.744 1102 E HN 0.583 nan 8.360 nan 0.000 0.451 1103 K N -0.256 120.086 120.400 -0.096 0.000 2.724 1103 K HA 0.253 4.573 4.320 0.000 0.000 0.198 1103 K C -1.005 175.585 176.600 -0.017 0.000 1.099 1103 K CA -0.100 56.155 56.287 -0.053 0.000 1.025 1103 K CB 1.069 33.538 32.500 -0.051 0.000 1.509 1103 K HN -0.104 nan 8.250 nan 0.000 0.564 1104 S N 1.419 117.122 115.700 0.005 0.000 2.383 1104 S HA 0.097 4.567 4.470 0.000 0.000 0.196 1104 S C 0.639 175.245 174.600 0.011 0.000 1.364 1104 S CA -0.571 57.654 58.200 0.041 0.000 1.212 1104 S CB 0.584 63.887 63.200 0.171 0.000 1.171 1104 S HN 0.330 nan 8.310 nan 0.000 0.456 1105 E N 1.827 122.021 120.200 -0.011 0.000 2.401 1105 E HA -0.176 4.174 4.350 0.000 0.000 0.204 1105 E C 1.348 177.938 176.600 -0.016 0.000 1.036 1105 E CA 0.874 57.264 56.400 -0.016 0.000 0.856 1105 E CB -0.028 29.659 29.700 -0.021 0.000 0.770 1105 E HN 0.699 nan 8.360 nan 0.000 0.527 1106 L N -0.636 120.576 121.223 -0.018 0.000 2.127 1106 L HA -0.067 4.273 4.340 0.000 0.000 0.203 1106 L C 2.183 179.048 176.870 -0.009 0.000 1.080 1106 L CA 0.842 55.669 54.840 -0.023 0.000 0.768 1106 L CB -0.084 41.946 42.059 -0.048 0.000 0.924 1106 L HN -0.133 nan 8.230 nan 0.000 0.444 1107 V N -0.308 119.612 119.914 0.010 0.000 2.358 1107 V HA -0.201 3.919 4.120 0.000 0.000 0.246 1107 V C 2.629 178.716 176.094 -0.011 0.000 1.047 1107 V CA 1.651 63.960 62.300 0.015 0.000 1.035 1107 V CB -0.870 30.993 31.823 0.066 0.000 0.658 1107 V HN 0.687 nan 8.190 nan 0.000 0.452 1108 S N -0.075 115.618 115.700 -0.012 0.000 2.447 1108 S HA -0.169 4.301 4.470 0.000 0.000 0.233 1108 S C 2.005 176.595 174.600 -0.017 0.000 1.006 1108 S CA 1.034 59.221 58.200 -0.021 0.000 0.957 1108 S CB -0.407 62.780 63.200 -0.022 0.000 0.773 1108 S HN 0.540 nan 8.310 nan 0.000 0.507 1109 R N 1.390 121.883 120.500 -0.012 0.000 2.090 1109 R HA 0.267 4.607 4.340 0.000 0.000 0.228 1109 R C 1.351 177.649 176.300 -0.003 0.000 1.110 1109 R CA 0.735 56.831 56.100 -0.007 0.000 0.973 1109 R CB -0.523 29.774 30.300 -0.004 0.000 0.869 1109 R HN 0.596 nan 8.270 nan 0.000 0.440 1110 G N 0.005 108.802 108.800 -0.005 0.000 2.685 1110 G HA2 -0.186 3.774 3.960 0.000 0.000 0.387 1110 G HA3 -0.186 3.774 3.960 0.000 0.000 0.387 1110 G C -2.509 172.408 174.900 0.028 0.000 1.324 1110 G CA -0.563 44.536 45.100 -0.002 0.000 0.878 1110 G HN 0.116 nan 8.290 nan 0.000 0.527 1111 P HA 0.571 nan 4.420 nan 0.000 0.333 1111 P C 0.504 177.868 177.300 0.107 0.000 1.315 1111 P CA 0.560 63.743 63.100 0.140 0.000 0.746 1111 P CB 0.234 32.095 31.700 0.268 0.000 1.575 1112 V N -5.134 114.854 119.914 0.122 0.000 2.975 1112 V HA 0.388 4.508 4.120 0.000 0.000 0.318 1112 V C 1.507 177.640 176.094 0.066 0.000 1.077 1112 V CA -0.270 62.076 62.300 0.077 0.000 1.000 1112 V CB 0.200 32.060 31.823 0.061 0.000 1.066 1112 V HN 0.631 nan 8.190 nan 0.000 0.452 1113 S N 2.334 118.060 115.700 0.044 0.000 2.209 1113 S HA -0.250 4.220 4.470 0.000 0.000 0.488 1113 S C 0.130 174.753 174.600 0.038 0.000 0.996 1113 S CA 2.896 61.117 58.200 0.034 0.000 2.940 1113 S CB -1.969 61.246 63.200 0.025 0.000 2.109 1113 S HN 1.063 nan 8.310 nan 0.000 0.533 1114 P HA 0.275 nan 4.420 nan 0.000 0.234 1114 P C 0.195 177.528 177.300 0.055 0.000 1.175 1114 P CA 0.197 63.322 63.100 0.041 0.000 0.801 1114 P CB -0.014 31.708 31.700 0.037 0.000 0.891 1115 L N 1.842 123.115 121.223 0.084 0.000 2.461 1115 L HA 0.087 4.427 4.340 0.000 0.000 0.272 1115 L C 0.843 177.788 176.870 0.125 0.000 1.197 1115 L CA 0.110 55.026 54.840 0.126 0.000 0.836 1115 L CB 0.191 42.374 42.059 0.208 0.000 1.105 1115 L HN 0.161 nan 8.230 nan 0.000 0.477 1116 Q N 3.264 123.139 119.800 0.125 0.000 2.245 1116 Q HA 0.580 4.920 4.340 0.000 0.000 0.256 1116 Q C -2.500 173.524 176.000 0.040 0.000 0.942 1116 Q CA -2.063 53.777 55.803 0.062 0.000 0.896 1116 Q CB 0.707 29.454 28.738 0.015 0.000 1.272 1116 Q HN 0.373 nan 8.270 nan 0.000 0.442 1117 P HA -0.033 nan 4.420 nan 0.000 0.264 1117 P C -1.092 176.123 177.300 -0.142 0.000 1.183 1117 P CA 0.491 63.540 63.100 -0.085 0.000 0.763 1117 P CB 0.393 32.057 31.700 -0.059 0.000 0.807 1118 D N 2.617 122.870 120.400 -0.245 0.000 2.411 1118 D HA 0.052 4.692 4.640 0.000 0.000 0.239 1118 D C 0.642 176.798 176.300 -0.240 0.000 1.307 1118 D CA -0.336 53.511 54.000 -0.253 0.000 0.930 1118 D CB 0.614 41.196 40.800 -0.363 0.000 1.395 1118 D HN 0.082 nan 8.370 nan 0.000 0.536 1119 K N 0.392 120.694 120.400 -0.162 0.000 2.034 1119 K HA -0.126 4.194 4.320 0.000 0.000 0.214 1119 K C 1.819 178.346 176.600 -0.121 0.000 1.051 1119 K CA 1.330 57.538 56.287 -0.132 0.000 0.931 1119 K CB 0.148 32.571 32.500 -0.128 0.000 0.715 1119 K HN 0.202 nan 8.250 nan 0.000 0.446 1120 V N 1.090 120.921 119.914 -0.138 0.000 2.490 1120 V HA -0.190 3.930 4.120 0.000 0.000 0.250 1120 V C 2.230 178.270 176.094 -0.090 0.000 1.061 1120 V CA 1.398 63.623 62.300 -0.125 0.000 1.064 1120 V CB -0.149 31.594 31.823 -0.134 0.000 0.670 1120 V HN 0.120 nan 8.190 nan 0.000 0.461 1121 V N -0.362 119.473 119.914 -0.132 0.000 2.407 1121 V HA -0.152 3.968 4.120 0.000 0.000 0.245 1121 V C 2.336 178.346 176.094 -0.140 0.000 1.041 1121 V CA 1.580 63.805 62.300 -0.125 0.000 1.040 1121 V CB -0.519 31.215 31.823 -0.149 0.000 0.671 1121 V HN 0.605 nan 8.190 nan 0.000 0.455 1122 E N -0.296 119.783 120.200 -0.202 0.000 2.077 1122 E HA -0.249 4.101 4.350 0.000 0.000 0.193 1122 E C 2.091 178.675 176.600 -0.027 0.000 0.989 1122 E CA 1.601 57.925 56.400 -0.128 0.000 0.800 1122 E CB -0.270 29.342 29.700 -0.147 0.000 0.746 1122 E HN 0.556 nan 8.360 nan 0.000 0.452 1123 F N 1.697 121.557 119.950 -0.151 0.000 2.046 1123 F HA -0.204 4.323 4.527 0.000 0.000 0.297 1123 F C 2.142 177.870 175.800 -0.120 0.000 1.123 1123 F CA 1.451 59.376 58.000 -0.125 0.000 1.199 1123 F CB -0.282 38.642 39.000 -0.127 0.000 0.972 1123 F HN -0.099 nan 8.300 nan 0.000 0.474 1124 L N -1.025 120.189 121.223 -0.014 0.000 2.127 1124 L HA -0.264 4.076 4.340 0.000 0.000 0.211 1124 L C 2.622 179.218 176.870 -0.456 0.000 1.089 1124 L CA 1.543 56.239 54.840 -0.242 0.000 0.757 1124 L CB -0.940 40.756 42.059 -0.604 0.000 0.899 1124 L HN 0.160 nan 8.230 nan 0.000 0.434 1125 S N -0.555 114.975 115.700 -0.283 0.000 2.447 1125 S HA -0.064 4.406 4.470 0.000 0.000 0.233 1125 S C 1.782 176.443 174.600 0.102 0.000 1.006 1125 S CA 1.177 59.463 58.200 0.143 0.000 0.957 1125 S CB -0.066 63.298 63.200 0.274 0.000 0.773 1125 S HN 0.568 nan 8.310 nan 0.000 0.507 1126 G N 0.067 108.822 108.800 -0.075 0.000 2.576 1126 G HA2 0.007 3.967 3.960 0.000 0.000 0.210 1126 G HA3 0.007 3.967 3.960 0.000 0.000 0.210 1126 G C 1.577 176.338 174.900 -0.231 0.000 1.143 1126 G CA 0.716 45.736 45.100 -0.134 0.000 0.819 1126 G HN 0.622 nan 8.290 nan 0.000 0.534 1127 S N -0.381 115.072 115.700 -0.412 0.000 2.425 1127 S HA 0.129 4.599 4.470 0.000 0.000 0.225 1127 S C 0.743 175.020 174.600 -0.538 0.000 1.024 1127 S CA 0.164 58.038 58.200 -0.544 0.000 0.951 1127 S CB -0.349 62.377 63.200 -0.789 0.000 0.796 1127 S HN 0.307 nan 8.310 nan 0.000 0.498 1128 Y N 1.464 121.792 120.300 0.047 0.000 2.638 1128 Y HA 0.672 5.222 4.550 0.000 0.000 0.367 1128 Y C 0.782 176.813 175.900 0.219 0.000 1.001 1128 Y CA -0.762 57.413 58.100 0.125 0.000 1.133 1128 Y CB 0.343 38.889 38.460 0.143 0.000 1.199 1128 Y HN 0.296 nan 8.280 nan 0.000 0.642 1129 A N 1.382 124.343 122.820 0.235 0.000 2.604 1129 A HA 0.568 4.888 4.320 0.000 0.000 0.248 1129 A C 0.941 178.633 177.584 0.181 0.000 1.466 1129 A CA 0.686 52.858 52.037 0.224 0.000 1.222 1129 A CB -0.878 18.199 19.000 0.129 0.000 0.945 1129 A HN 0.680 nan 8.150 nan 0.000 0.600 1130 G N -0.866 108.047 108.800 0.188 0.000 2.442 1130 G HA2 0.454 4.414 3.960 0.000 0.000 0.296 1130 G HA3 0.454 4.414 3.960 0.000 0.000 0.296 1130 G C -1.131 173.817 174.900 0.081 0.000 1.564 1130 G CA -0.876 44.292 45.100 0.114 0.000 0.828 1130 G HN 0.213 nan 8.290 nan 0.000 0.571 1131 L N 0.550 121.791 121.223 0.030 0.000 2.352 1131 L HA 0.864 5.204 4.340 0.000 0.000 0.269 1131 L C 0.406 177.291 176.870 0.024 0.000 1.034 1131 L CA -1.049 53.789 54.840 -0.003 0.000 0.806 1131 L CB 2.040 44.058 42.059 -0.067 0.000 1.244 1131 L HN 0.613 nan 8.230 nan 0.000 0.447 1132 S N 1.715 117.427 115.700 0.020 0.000 2.668 1132 S HA 0.457 4.927 4.470 0.000 0.000 0.277 1132 S C -1.026 173.619 174.600 0.075 0.000 1.170 1132 S CA -0.605 57.639 58.200 0.073 0.000 0.994 1132 S CB 1.271 64.557 63.200 0.143 0.000 1.051 1132 S HN 0.427 nan 8.310 nan 0.000 0.484 1133 L N 4.243 125.493 121.223 0.045 0.000 2.479 1133 L HA 0.861 5.201 4.340 0.000 0.000 0.249 1133 L C -0.297 176.562 176.870 -0.018 0.000 1.178 1133 L CA 0.686 55.522 54.840 -0.008 0.000 0.811 1133 L CB 1.526 43.577 42.059 -0.014 0.000 1.187 1133 L HN 0.915 nan 8.230 nan 0.000 0.480 1134 S N 0.513 116.136 115.700 -0.129 0.000 2.481 1134 S HA 0.682 5.152 4.470 0.000 0.000 0.262 1134 S C -0.905 173.585 174.600 -0.183 0.000 1.061 1134 S CA -0.204 57.872 58.200 -0.207 0.000 1.039 1134 S CB 0.165 63.095 63.200 -0.450 0.000 1.170 1134 S HN 1.063 nan 8.310 nan 0.000 0.437 1155 F N 1.894 121.615 119.950 -0.382 0.000 2.303 1155 F HA 0.547 5.074 4.527 0.000 0.000 0.368 1155 F C 1.977 177.652 175.800 -0.210 0.000 1.105 1155 F CA 0.200 57.975 58.000 -0.376 0.000 1.153 1155 F CB 0.860 39.680 39.000 -0.301 0.000 1.362 1155 F HN 0.474 nan 8.300 nan 0.000 0.511 1156 K N 2.923 123.303 120.400 -0.033 0.000 1.998 1156 K HA -0.152 4.168 4.320 0.000 0.000 0.228 1156 K C 0.696 177.368 176.600 0.119 0.000 1.053 1156 K CA 2.562 58.861 56.287 0.020 0.000 0.988 1156 K CB -1.168 31.314 32.500 -0.029 0.000 0.735 1156 K HN 0.849 nan 8.250 nan 0.000 0.448 1157 H N -5.115 113.982 119.070 0.046 0.000 2.902 1157 H HA 0.626 5.182 4.556 0.000 0.000 0.297 1157 H C -1.429 173.912 175.328 0.021 0.000 1.406 1157 H CA -0.350 55.717 56.048 0.031 0.000 1.134 1157 H CB 0.577 30.361 29.762 0.036 0.000 1.833 1157 H HN 0.220 nan 8.280 nan 0.000 0.527 1158 V N -0.109 119.895 119.914 0.150 0.000 2.994 1158 V HA 0.816 4.936 4.120 0.000 0.000 0.318 1158 V C -0.474 175.705 176.094 0.141 0.000 1.085 1158 V CA 0.068 62.396 62.300 0.047 0.000 0.998 1158 V CB 1.384 33.186 31.823 -0.035 0.000 1.063 1158 V HN 1.153 nan 8.190 nan 0.000 0.447 1159 A N 4.293 127.117 122.820 0.007 0.000 2.549 1159 A HA 0.793 5.113 4.320 0.000 0.000 0.297 1159 A C -1.540 175.968 177.584 -0.125 0.000 1.061 1159 A CA -0.619 51.348 52.037 -0.117 0.000 0.690 1159 A CB 1.406 20.165 19.000 -0.402 0.000 1.287 1159 A HN 0.724 nan 8.150 nan 0.000 0.402 1160 L N 1.316 122.444 121.223 -0.158 0.000 2.307 1160 L HA 0.658 4.998 4.340 0.000 0.000 0.282 1160 L C 0.023 176.882 176.870 -0.017 0.000 1.051 1160 L CA -0.522 54.276 54.840 -0.071 0.000 0.804 1160 L CB 1.072 43.025 42.059 -0.177 0.000 1.197 1160 L HN 0.990 nan 8.230 nan 0.000 0.431 1161 C N -0.807 118.591 119.300 0.164 0.000 3.292 1161 C HA 0.445 4.905 4.460 0.000 0.000 0.369 1161 C C 1.297 176.445 174.990 0.264 0.000 1.664 1161 C CA -0.241 58.913 59.018 0.227 0.000 1.204 1161 C CB 1.312 29.120 27.740 0.114 0.000 1.978 1161 C HN 0.798 nan 8.230 nan 0.000 0.435 1162 S N -0.249 115.557 115.700 0.176 0.000 2.528 1162 S HA 0.395 4.865 4.470 0.000 0.000 0.219 1162 S C 0.417 175.075 174.600 0.096 0.000 0.985 1162 S CA 0.828 59.092 58.200 0.107 0.000 0.914 1162 S CB -0.856 62.383 63.200 0.065 0.000 0.776 1162 S HN 1.967 nan 8.310 nan 0.000 0.526 1163 V N -3.526 116.452 119.914 0.107 0.000 3.279 1163 V HA 0.873 4.993 4.120 0.000 0.000 0.296 1163 V C -0.279 175.877 176.094 0.103 0.000 1.470 1163 V CA -0.683 61.675 62.300 0.097 0.000 1.065 1163 V CB 1.024 32.896 31.823 0.082 0.000 1.124 1163 V HN 0.225 nan 8.190 nan 0.000 0.461 1164 G N -0.230 108.629 108.800 0.098 0.000 2.461 1164 G HA2 0.547 4.507 3.960 0.000 0.000 0.323 1164 G HA3 0.547 4.507 3.960 0.000 0.000 0.323 1164 G C 0.141 175.097 174.900 0.093 0.000 1.229 1164 G CA -0.711 44.447 45.100 0.098 0.000 0.941 1164 G HN 0.710 nan 8.290 nan 0.000 0.477 1165 R N 0.999 121.557 120.500 0.097 0.000 2.097 1165 R HA -0.070 4.270 4.340 0.000 0.000 0.236 1165 R C 2.120 178.464 176.300 0.075 0.000 1.135 1165 R CA 1.143 57.293 56.100 0.084 0.000 0.934 1165 R CB -0.369 29.982 30.300 0.084 0.000 0.846 1165 R HN 0.609 nan 8.270 nan 0.000 0.431 1166 R N -0.197 120.349 120.500 0.077 0.000 0.865 1166 R HA 0.070 4.410 4.340 0.000 0.000 0.047 1166 R C 0.377 176.728 176.300 0.085 0.000 0.427 1166 R CA 0.626 56.770 56.100 0.075 0.000 2.156 1166 R CB 0.070 30.412 30.300 0.069 0.000 0.472 1166 R HN -0.031 nan 8.270 nan 0.000 0.800 1167 R N -1.047 119.512 120.500 0.098 0.000 2.745 1167 R HA 0.228 4.568 4.340 0.000 0.000 0.290 1167 R C -1.128 175.269 176.300 0.162 0.000 1.260 1167 R CA 0.415 56.605 56.100 0.149 0.000 1.045 1167 R CB 1.475 31.877 30.300 0.169 0.000 1.257 1167 R HN 0.891 nan 8.270 nan 0.000 0.400 1168 G N 1.599 110.502 108.800 0.171 0.000 2.309 1168 G HA2 -0.247 3.713 3.960 0.000 0.000 0.183 1168 G HA3 -0.247 3.713 3.960 0.000 0.000 0.183 1168 G C 0.118 175.109 174.900 0.152 0.000 1.063 1168 G CA 0.278 45.465 45.100 0.146 0.000 0.768 1168 G HN 0.551 nan 8.290 nan 0.000 0.490 1169 T N -1.878 112.750 114.554 0.124 0.000 3.308 1169 T HA 0.523 4.873 4.350 0.000 0.000 0.270 1169 T C 0.683 175.426 174.700 0.071 0.000 0.992 1169 T CA -0.176 61.981 62.100 0.094 0.000 0.931 1169 T CB 0.790 69.701 68.868 0.071 0.000 1.142 1169 T HN 1.307 nan 8.240 nan 0.000 0.525 1170 L N 3.041 124.324 121.223 0.099 0.000 2.628 1170 L HA 0.509 4.849 4.340 0.000 0.000 0.274 1170 L C 0.408 177.335 176.870 0.095 0.000 1.209 1170 L CA -0.421 54.486 54.840 0.112 0.000 0.930 1170 L CB -0.722 41.421 42.059 0.140 0.000 1.183 1170 L HN 0.454 nan 8.230 nan 0.000 0.492 1171 A N 5.425 128.272 122.820 0.045 0.000 2.409 1171 A HA 0.550 4.870 4.320 0.000 0.000 0.262 1171 A C -0.365 177.142 177.584 -0.128 0.000 1.113 1171 A CA -0.431 51.540 52.037 -0.109 0.000 0.790 1171 A CB 0.383 19.286 19.000 -0.161 0.000 1.046 1171 A HN 0.651 nan 8.150 nan 0.000 0.496 1172 V N 4.491 124.285 119.914 -0.200 0.000 2.349 1172 V HA 0.268 4.388 4.120 0.000 0.000 0.284 1172 V C -1.029 174.961 176.094 -0.172 0.000 1.014 1172 V CA -0.285 61.934 62.300 -0.135 0.000 0.826 1172 V CB 0.220 31.922 31.823 -0.201 0.000 1.009 1172 V HN 0.791 nan 8.190 nan 0.000 0.431 1173 Y N 2.563 122.983 120.300 0.201 0.000 2.307 1173 Y HA 0.798 5.348 4.550 0.000 0.000 0.324 1173 Y C 0.945 177.114 175.900 0.447 0.000 1.238 1173 Y CA 0.139 58.396 58.100 0.262 0.000 1.280 1173 Y CB 1.863 40.462 38.460 0.233 0.000 1.248 1173 Y HN 0.704 nan 8.280 nan 0.000 0.508 1174 G N 0.902 110.023 108.800 0.535 0.000 2.547 1174 G HA2 0.269 4.229 3.960 0.000 0.000 0.291 1174 G HA3 0.269 4.229 3.960 0.000 0.000 0.291 1174 G C -0.396 174.674 174.900 0.284 0.000 1.471 1174 G CA -0.910 44.479 45.100 0.481 0.000 0.798 1174 G HN 0.361 nan 8.290 nan 0.000 0.504 1175 R N -0.435 120.135 120.500 0.117 0.000 2.127 1175 R HA 0.091 4.431 4.340 0.000 0.000 0.217 1175 R C 0.063 176.490 176.300 0.211 0.000 1.074 1175 R CA 0.596 56.760 56.100 0.106 0.000 0.991 1175 R CB 0.108 30.402 30.300 -0.010 0.000 0.895 1175 R HN 0.562 nan 8.270 nan 0.000 0.450 1176 D N 0.871 121.349 120.400 0.130 0.000 2.256 1176 D HA 0.138 4.778 4.640 0.000 0.000 0.240 1176 D C -1.712 174.569 176.300 -0.032 0.000 1.062 1176 D CA -2.538 51.497 54.000 0.058 0.000 0.832 1176 D CB 2.190 43.020 40.800 0.048 0.000 1.135 1176 D HN -0.156 nan 8.370 nan 0.000 0.484 1177 P HA -0.137 nan 4.420 nan 0.000 0.216 1177 P C 0.742 177.791 177.300 -0.419 0.000 1.153 1177 P CA 1.134 63.758 63.100 -0.793 0.000 0.848 1177 P CB 0.569 31.061 31.700 -2.013 0.000 0.787 1178 E N -1.126 118.917 120.200 -0.261 0.000 2.152 1178 E HA -0.166 4.185 4.350 0.000 0.000 0.192 1178 E C 2.014 178.638 176.600 0.039 0.000 0.983 1178 E CA 0.659 57.054 56.400 -0.007 0.000 0.818 1178 E CB -0.621 29.160 29.700 0.135 0.000 0.758 1178 E HN 0.289 nan 8.360 nan 0.000 0.467 1179 W N 2.110 123.347 121.300 -0.105 0.000 2.321 1179 W HA -0.272 4.388 4.660 -0.000 0.000 0.306 1179 W C 1.963 178.402 176.519 -0.133 0.000 1.217 1179 W CA 1.579 58.863 57.345 -0.102 0.000 1.257 1179 W CB -0.378 29.026 29.460 -0.094 0.000 1.145 1179 W HN -0.207 nan 8.180 nan 0.000 0.509 1180 V N 1.284 121.191 119.914 -0.011 0.000 2.261 1180 V HA -0.388 3.732 4.120 0.000 0.000 0.246 1180 V C 2.661 178.617 176.094 -0.230 0.000 1.047 1180 V CA 3.019 65.197 62.300 -0.204 0.000 1.015 1180 V CB -1.854 29.978 31.823 0.015 0.000 0.642 1180 V HN 0.473 nan 8.190 nan 0.000 0.446 1181 T N -1.037 113.481 114.554 -0.059 0.000 2.699 1181 T HA -0.288 4.062 4.350 0.000 0.000 0.268 1181 T C 1.838 176.464 174.700 -0.123 0.000 1.036 1181 T CA 2.157 64.262 62.100 0.008 0.000 1.147 1181 T CB -0.715 68.173 68.868 0.034 0.000 0.862 1181 T HN 0.596 nan 8.240 nan 0.000 0.446 1182 Q N 0.289 119.971 119.800 -0.196 0.000 2.431 1182 Q HA 0.317 4.657 4.340 0.000 0.000 0.210 1182 Q C 2.107 177.885 176.000 -0.370 0.000 0.958 1182 Q CA 0.657 56.324 55.803 -0.227 0.000 0.957 1182 Q CB -0.713 27.919 28.738 -0.176 0.000 1.007 1182 Q HN 0.590 nan 8.270 nan 0.000 0.511 1183 R N -1.095 119.073 120.500 -0.554 0.000 2.210 1183 R HA 0.228 4.569 4.340 0.000 0.000 0.203 1183 R C -0.442 175.441 176.300 -0.695 0.000 1.010 1183 R CA 0.241 55.883 56.100 -0.764 0.000 1.008 1183 R CB 0.176 29.827 30.300 -1.081 0.000 0.923 1183 R HN 0.563 nan 8.270 nan 0.000 0.469 1184 F N 0.775 120.552 119.950 -0.289 0.000 2.384 1184 F HA 0.295 4.822 4.527 0.000 0.000 0.359 1184 F C -1.416 174.243 175.800 -0.235 0.000 1.143 1184 F CA -2.508 55.322 58.000 -0.284 0.000 1.216 1184 F CB 1.182 39.939 39.000 -0.405 0.000 1.512 1184 F HN -0.080 nan 8.300 nan 0.000 0.573 1185 P HA -0.307 nan 4.420 nan 0.000 0.229 1185 P C 1.018 178.298 177.300 -0.034 0.000 1.147 1185 P CA 1.917 64.987 63.100 -0.049 0.000 0.949 1185 P CB 0.247 31.924 31.700 -0.039 0.000 0.786 1186 D N -1.216 119.177 120.400 -0.011 0.000 2.286 1186 D HA -0.145 4.495 4.640 0.000 0.000 0.197 1186 D C 0.220 176.498 176.300 -0.037 0.000 1.015 1186 D CA 0.841 54.838 54.000 -0.005 0.000 0.871 1186 D CB -1.240 39.584 40.800 0.039 0.000 1.044 1186 D HN -0.071 nan 8.370 nan 0.000 0.459 1187 L N 0.981 122.153 121.223 -0.085 0.000 3.595 1187 L HA -0.141 4.199 4.340 0.000 0.000 0.425 1187 L C 1.432 178.257 176.870 -0.075 0.000 1.139 1187 L CA 0.706 55.472 54.840 -0.123 0.000 0.733 1187 L CB -1.485 40.441 42.059 -0.221 0.000 1.061 1187 L HN 0.348 nan 8.230 nan 0.000 0.766 1188 T N 0.286 114.807 114.554 -0.055 0.000 2.994 1188 T HA 0.657 5.007 4.350 0.000 0.000 0.322 1188 T C 1.060 175.740 174.700 -0.034 0.000 1.199 1188 T CA 0.044 62.124 62.100 -0.033 0.000 0.945 1188 T CB 0.664 69.521 68.868 -0.017 0.000 1.754 1188 T HN 0.547 nan 8.240 nan 0.000 0.571 1189 A N -0.136 122.673 122.820 -0.019 0.000 1.924 1189 A HA 0.572 4.892 4.320 0.000 0.000 0.211 1189 A C 2.602 180.183 177.584 -0.005 0.000 1.198 1189 A CA 1.080 53.110 52.037 -0.011 0.000 0.657 1189 A CB -1.460 17.536 19.000 -0.006 0.000 0.852 1189 A HN 1.098 nan 8.150 nan 0.000 0.454 1190 A N 1.953 124.771 122.820 -0.003 0.000 1.837 1190 A HA -0.264 4.056 4.320 0.000 0.000 0.216 1190 A C 1.648 179.237 177.584 0.008 0.000 1.210 1190 A CA 2.326 54.365 52.037 0.003 0.000 0.632 1190 A CB -1.357 17.646 19.000 0.005 0.000 0.843 1190 A HN 0.639 nan 8.150 nan 0.000 0.448 1191 D N -0.764 119.640 120.400 0.006 0.000 2.280 1191 D HA -0.244 4.396 4.640 0.000 0.000 0.206 1191 D C 1.812 178.123 176.300 0.019 0.000 0.988 1191 D CA 1.625 55.634 54.000 0.015 0.000 0.886 1191 D CB -0.329 40.471 40.800 0.000 0.000 0.914 1191 D HN 0.607 nan 8.370 nan 0.000 0.473 1192 R N 0.591 121.094 120.500 0.004 0.000 2.062 1192 R HA -0.119 4.221 4.340 0.000 0.000 0.226 1192 R C 1.077 177.426 176.300 0.082 0.000 1.125 1192 R CA 1.716 57.838 56.100 0.037 0.000 0.966 1192 R CB -0.136 30.171 30.300 0.011 0.000 0.861 1192 R HN 0.371 nan 8.270 nan 0.000 0.433 1193 D N -1.284 119.137 120.400 0.035 0.000 2.363 1193 D HA -0.010 4.630 4.640 0.000 0.000 0.220 1193 D C 1.570 177.860 176.300 -0.017 0.000 0.994 1193 D CA 0.741 54.742 54.000 0.002 0.000 0.890 1193 D CB -0.122 40.672 40.800 -0.011 0.000 0.906 1193 D HN 0.343 nan 8.370 nan 0.000 0.530 1194 G N 0.835 109.645 108.800 0.017 0.000 2.394 1194 G HA2 -0.140 3.820 3.960 0.000 0.000 0.214 1194 G HA3 -0.140 3.820 3.960 0.000 0.000 0.214 1194 G C 1.560 176.474 174.900 0.024 0.000 1.176 1194 G CA 0.496 45.608 45.100 0.021 0.000 0.786 1194 G HN 0.284 nan 8.290 nan 0.000 0.533 1195 L N -0.071 121.209 121.223 0.095 0.000 1.994 1195 L HA 0.011 4.351 4.340 0.000 0.000 0.208 1195 L C 2.777 179.588 176.870 -0.099 0.000 1.071 1195 L CA 1.167 56.118 54.840 0.186 0.000 0.745 1195 L CB -0.403 41.910 42.059 0.424 0.000 0.892 1195 L HN 0.110 nan 8.230 nan 0.000 0.431 1196 R N 0.765 121.167 120.500 -0.164 0.000 2.417 1196 R HA -0.123 4.217 4.340 0.000 0.000 0.220 1196 R C 0.723 176.589 176.300 -0.724 0.000 1.128 1196 R CA 0.861 56.495 56.100 -0.777 0.000 1.048 1196 R CB -0.060 30.060 30.300 -0.300 0.000 0.835 1196 R HN 0.357 nan 8.270 nan 0.000 0.483 1197 A N -0.018 122.561 122.820 -0.401 0.000 2.911 1197 A HA 0.241 4.561 4.320 0.000 0.000 0.304 1197 A C 0.195 177.657 177.584 -0.203 0.000 1.144 1197 A CA -0.594 51.286 52.037 -0.263 0.000 0.988 1197 A CB 0.469 19.386 19.000 -0.138 0.000 1.141 1197 A HN 0.408 nan 8.150 nan 0.000 0.552 1198 Q N -0.727 118.895 119.800 -0.297 0.000 1.893 1198 Q HA 0.118 4.458 4.340 0.000 0.000 0.151 1198 Q C 0.413 176.390 176.000 -0.039 0.000 0.546 1198 Q CA -0.494 55.246 55.803 -0.104 0.000 0.832 1198 Q CB 0.122 28.871 28.738 0.019 0.000 1.005 1198 Q HN 0.830 nan 8.270 nan 0.000 0.281 1213 P HA 0.153 nan 4.420 nan 0.000 0.262 1213 P C -0.459 176.943 177.300 0.170 0.000 1.647 1213 P CA -0.139 63.019 63.100 0.097 0.000 0.865 1213 P CB -1.141 30.597 31.700 0.064 0.000 1.834 1214 F N 1.888 121.839 119.950 0.002 0.000 2.359 1214 F HA 0.344 4.871 4.527 0.000 0.000 0.369 1214 F C 0.615 176.427 175.800 0.019 0.000 1.084 1214 F CA -1.009 56.996 58.000 0.009 0.000 1.096 1214 F CB 1.041 40.071 39.000 0.050 0.000 1.335 1214 F HN -0.265 nan 8.300 nan 0.000 0.457 1215 R N 4.169 124.457 120.500 -0.353 0.000 4.017 1215 R HA 0.289 4.629 4.340 0.000 0.000 0.272 1215 R C -0.411 175.593 176.300 -0.494 0.000 1.516 1215 R CA -0.067 55.846 56.100 -0.312 0.000 1.519 1215 R CB 0.598 30.802 30.300 -0.160 0.000 1.422 1215 R HN 0.593 nan 8.270 nan 0.000 0.719 1216 S N 0.332 115.514 115.700 -0.863 0.000 3.121 1216 S HA 0.584 5.054 4.470 0.000 0.000 0.324 1216 S C -1.678 172.740 174.600 -0.303 0.000 1.192 1216 S CA -0.437 57.376 58.200 -0.645 0.000 0.937 1216 S CB 1.230 63.944 63.200 -0.810 0.000 1.336 1216 S HN 0.493 nan 8.310 nan 0.000 0.664 1217 D N -0.602 119.791 120.400 -0.011 0.000 2.879 1217 D HA 0.199 4.839 4.640 0.000 0.000 0.346 1217 D C 0.561 176.938 176.300 0.128 0.000 1.390 1217 D CA 0.309 54.403 54.000 0.157 0.000 0.838 1217 D CB 0.038 40.924 40.800 0.144 0.000 1.416 1217 D HN 0.494 nan 8.370 nan 0.000 0.493 1218 S N -1.260 114.409 115.700 -0.051 0.000 2.423 1218 S HA -0.168 4.302 4.470 0.000 0.000 0.231 1218 S C 1.445 175.943 174.600 -0.170 0.000 1.014 1218 S CA 0.814 58.927 58.200 -0.146 0.000 0.965 1218 S CB -0.789 62.220 63.200 -0.318 0.000 0.785 1218 S HN 0.481 nan 8.310 nan 0.000 0.495 1219 Y N 2.211 122.566 120.300 0.092 0.000 2.337 1219 Y HA 0.256 4.806 4.550 0.000 0.000 0.293 1219 Y C 2.844 178.785 175.900 0.069 0.000 1.123 1219 Y CA 0.179 58.323 58.100 0.073 0.000 1.201 1219 Y CB -1.154 37.334 38.460 0.046 0.000 1.011 1219 Y HN 0.388 nan 8.280 nan 0.000 0.545 1220 G N 0.318 109.228 108.800 0.182 0.000 2.414 1220 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 1220 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 1220 G C 1.633 176.591 174.900 0.097 0.000 1.188 1220 G CA 1.033 46.202 45.100 0.115 0.000 0.783 1220 G HN 0.341 nan 8.290 nan 0.000 0.537 1221 L N -0.067 121.225 121.223 0.115 0.000 2.083 1221 L HA 0.018 4.358 4.340 0.000 0.000 0.209 1221 L C 2.866 179.740 176.870 0.006 0.000 1.083 1221 L CA 0.420 55.274 54.840 0.024 0.000 0.752 1221 L CB -0.438 41.716 42.059 0.158 0.000 0.899 1221 L HN 0.152 nan 8.230 nan 0.000 0.433 1222 L N -0.251 121.071 121.223 0.165 0.000 2.141 1222 L HA -0.103 4.237 4.340 0.000 0.000 0.209 1222 L C 2.547 179.543 176.870 0.210 0.000 1.094 1222 L CA 1.210 56.205 54.840 0.258 0.000 0.763 1222 L CB -0.714 41.463 42.059 0.197 0.000 0.908 1222 L HN 0.315 nan 8.230 nan 0.000 0.437 1223 G N -1.041 107.847 108.800 0.146 0.000 2.464 1223 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 1223 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 1223 G C 1.307 176.265 174.900 0.097 0.000 1.138 1223 G CA 0.555 45.729 45.100 0.123 0.000 0.793 1223 G HN 0.443 nan 8.290 nan 0.000 0.539 1224 N N -0.954 117.769 118.700 0.037 0.000 2.354 1224 N HA -0.028 4.712 4.740 0.000 0.000 0.179 1224 N C 1.750 177.283 175.510 0.038 0.000 1.021 1224 N CA 0.128 53.185 53.050 0.012 0.000 0.887 1224 N CB -0.101 38.362 38.487 -0.041 0.000 0.974 1224 N HN 0.480 nan 8.380 nan 0.000 0.437 1225 Y N 0.835 121.189 120.300 0.090 0.000 2.224 1225 Y HA -0.198 4.352 4.550 0.000 0.000 0.289 1225 Y C 2.540 178.471 175.900 0.051 0.000 1.146 1225 Y CA 1.086 59.210 58.100 0.040 0.000 1.182 1225 Y CB -0.042 38.429 38.460 0.019 0.000 0.983 1225 Y HN 0.034 nan 8.280 nan 0.000 0.524 1226 V N -2.078 117.986 119.914 0.249 0.000 2.343 1226 V HA -0.247 3.873 4.120 0.000 0.000 0.247 1226 V C 1.555 177.808 176.094 0.266 0.000 1.051 1226 V CA 2.018 64.459 62.300 0.235 0.000 1.036 1226 V CB -0.651 31.299 31.823 0.212 0.000 0.654 1226 V HN 0.269 nan 8.190 nan 0.000 0.451 1227 D N 1.474 121.997 120.400 0.204 0.000 2.178 1227 D HA -0.079 4.561 4.640 0.000 0.000 0.201 1227 D C 2.189 178.600 176.300 0.184 0.000 0.980 1227 D CA 1.920 56.034 54.000 0.190 0.000 0.842 1227 D CB -0.206 40.674 40.800 0.133 0.000 0.948 1227 D HN 0.606 nan 8.370 nan 0.000 0.472 1228 A N 0.375 123.283 122.820 0.147 0.000 2.021 1228 A HA 0.041 4.361 4.320 0.000 0.000 0.216 1228 A C 2.155 179.753 177.584 0.023 0.000 1.163 1228 A CA 0.141 52.239 52.037 0.100 0.000 0.676 1228 A CB -0.496 18.567 19.000 0.105 0.000 0.818 1228 A HN 0.176 nan 8.150 nan 0.000 0.453 1229 L N -1.338 119.866 121.223 -0.032 0.000 2.633 1229 L HA -0.096 4.244 4.340 0.000 0.000 0.235 1229 L C 0.915 177.385 176.870 -0.667 0.000 1.163 1229 L CA 0.769 55.430 54.840 -0.298 0.000 0.859 1229 L CB -0.216 41.641 42.059 -0.336 0.000 0.973 1229 L HN 0.552 nan 8.230 nan 0.000 0.451 1230 Y N -1.808 118.516 120.300 0.040 0.000 2.626 1230 Y HA 0.289 4.839 4.550 0.000 0.000 0.248 1230 Y C 0.752 176.672 175.900 0.033 0.000 1.147 1230 Y CA -0.964 57.156 58.100 0.033 0.000 1.219 1230 Y CB 0.296 38.776 38.460 0.033 0.000 1.279 1230 Y HN -0.072 nan 8.280 nan 0.000 0.541 1231 I N 2.493 123.113 120.570 0.084 0.000 2.576 1231 I HA -0.006 4.164 4.170 0.000 0.000 0.288 1231 I C 0.409 176.556 176.117 0.050 0.000 1.126 1231 I CA -0.094 61.252 61.300 0.077 0.000 1.362 1231 I CB 0.019 38.057 38.000 0.063 0.000 1.419 1231 I HN -0.041 nan 8.210 nan 0.000 0.533 1232 R N 5.602 126.140 120.500 0.063 0.000 2.566 1232 R HA -0.076 4.264 4.340 0.000 0.000 0.273 1232 R C 0.349 176.664 176.300 0.025 0.000 0.981 1232 R CA 0.134 56.261 56.100 0.045 0.000 1.091 1232 R CB 0.007 30.335 30.300 0.047 0.000 0.924 1232 R HN 0.478 nan 8.270 nan 0.000 0.411 1233 E N 1.710 121.918 120.200 0.014 0.000 1.822 1233 E HA -0.292 4.058 4.350 0.000 0.000 0.168 1233 E C 1.104 177.712 176.600 0.013 0.000 1.351 1233 E CA 0.722 57.127 56.400 0.008 0.000 0.547 1233 E CB -0.892 28.812 29.700 0.006 0.000 1.036 1233 E HN 0.559 nan 8.360 nan 0.000 0.280 1234 R N 1.401 121.908 120.500 0.011 0.000 2.115 1234 R HA -0.099 4.241 4.340 0.000 0.000 0.226 1234 R C 1.744 178.062 176.300 0.030 0.000 1.100 1234 R CA 0.472 56.585 56.100 0.022 0.000 0.980 1234 R CB 0.066 30.374 30.300 0.012 0.000 0.875 1234 R HN 0.262 nan 8.270 nan 0.000 0.445 1235 L N 0.911 122.146 121.223 0.020 0.000 2.017 1235 L HA -0.048 4.292 4.340 0.000 0.000 0.208 1235 L C -0.600 176.300 176.870 0.051 0.000 1.073 1235 L CA 1.786 56.644 54.840 0.031 0.000 0.745 1235 L CB -2.210 39.860 42.059 0.018 0.000 0.894 1235 L HN 0.112 nan 8.230 nan 0.000 0.432 1236 P HA -0.189 nan 4.420 nan 0.000 0.208 1236 P C 1.629 178.979 177.300 0.084 0.000 1.189 1236 P CA 1.330 64.461 63.100 0.051 0.000 0.931 1236 P CB -0.086 31.619 31.700 0.008 0.000 0.783 1237 K N -1.323 119.104 120.400 0.044 0.000 2.207 1237 K HA -0.228 4.092 4.320 0.000 0.000 0.208 1237 K C 1.913 178.608 176.600 0.158 0.000 1.046 1237 K CA 1.341 57.672 56.287 0.073 0.000 0.929 1237 K CB -0.764 31.767 32.500 0.052 0.000 0.720 1237 K HN 0.058 nan 8.250 nan 0.000 0.463 1238 L N 0.568 121.866 121.223 0.125 0.000 2.116 1238 L HA -0.017 4.323 4.340 0.000 0.000 0.200 1238 L C 2.092 179.042 176.870 0.133 0.000 1.084 1238 L CA 1.331 56.244 54.840 0.122 0.000 0.766 1238 L CB -0.416 41.693 42.059 0.085 0.000 0.930 1238 L HN -0.031 nan 8.230 nan 0.000 0.453 1239 R N -1.574 118.995 120.500 0.115 0.000 2.397 1239 R HA -0.224 4.116 4.340 0.000 0.000 0.213 1239 R C 1.572 177.963 176.300 0.152 0.000 1.102 1239 R CA 0.966 57.129 56.100 0.104 0.000 1.040 1239 R CB -0.150 30.198 30.300 0.081 0.000 0.844 1239 R HN 0.490 nan 8.270 nan 0.000 0.478 1240 Y N -0.209 120.114 120.300 0.038 0.000 2.422 1240 Y HA 0.062 4.612 4.550 0.000 0.000 0.291 1240 Y C 1.504 177.435 175.900 0.052 0.000 1.144 1240 Y CA 0.780 58.904 58.100 0.040 0.000 1.208 1240 Y CB 0.292 38.775 38.460 0.038 0.000 1.195 1240 Y HN 0.037 nan 8.280 nan 0.000 0.535 1241 D N 1.180 121.657 120.400 0.128 0.000 2.182 1241 D HA -0.199 4.441 4.640 0.000 0.000 0.201 1241 D C 1.778 178.088 176.300 0.018 0.000 0.986 1241 D CA 1.786 55.818 54.000 0.053 0.000 0.847 1241 D CB -0.240 40.640 40.800 0.133 0.000 0.942 1241 D HN 0.619 nan 8.370 nan 0.000 0.467 1242 K N 0.718 121.135 120.400 0.028 0.000 2.296 1242 K HA -0.081 4.239 4.320 0.000 0.000 0.200 1242 K C 1.974 178.561 176.600 -0.022 0.000 1.048 1242 K CA 0.743 57.043 56.287 0.021 0.000 0.966 1242 K CB -0.016 32.497 32.500 0.022 0.000 0.754 1242 K HN 0.046 nan 8.250 nan 0.000 0.466 1243 Q N 0.683 120.440 119.800 -0.070 0.000 2.163 1243 Q HA -0.030 4.310 4.340 0.000 0.000 0.198 1243 Q C 2.110 178.028 176.000 -0.138 0.000 0.954 1243 Q CA 0.397 56.141 55.803 -0.098 0.000 0.851 1243 Q CB 0.072 28.744 28.738 -0.110 0.000 0.928 1243 Q HN 0.342 nan 8.270 nan 0.000 0.459 1244 L N 0.606 121.694 121.223 -0.225 0.000 2.042 1244 L HA -0.145 4.195 4.340 0.000 0.000 0.210 1244 L C 1.920 178.769 176.870 -0.034 0.000 1.076 1244 L CA 1.658 56.382 54.840 -0.193 0.000 0.749 1244 L CB -0.125 41.796 42.059 -0.229 0.000 0.893 1244 L HN 0.286 nan 8.230 nan 0.000 0.432 1245 V N -3.692 116.238 119.914 0.028 0.000 3.271 1245 V HA 0.599 4.719 4.120 0.000 0.000 0.327 1245 V C 1.346 177.487 176.094 0.078 0.000 1.389 1245 V CA 0.303 62.660 62.300 0.095 0.000 1.156 1245 V CB -0.403 31.512 31.823 0.154 0.000 1.103 1245 V HN 0.549 nan 8.190 nan 0.000 0.453 1246 G N 0.528 109.333 108.800 0.010 0.000 2.990 1246 G HA2 -0.320 3.640 3.960 0.000 0.000 0.225 1246 G HA3 -0.320 3.640 3.960 0.000 0.000 0.225 1246 G C 0.366 175.232 174.900 -0.058 0.000 1.304 1246 G CA 0.075 45.159 45.100 -0.027 0.000 0.816 1246 G HN 1.144 nan 8.290 nan 0.000 0.528 1247 V N 2.349 122.213 119.914 -0.084 0.000 2.970 1247 V HA 0.271 4.392 4.120 0.000 0.000 0.277 1247 V C 0.914 176.946 176.094 -0.104 0.000 1.486 1247 V CA 1.826 64.025 62.300 -0.169 0.000 1.480 1247 V CB 0.422 32.118 31.823 -0.211 0.000 0.866 1247 V HN 0.924 nan 8.190 nan 0.000 0.512 1248 T N 3.087 117.570 114.554 -0.117 0.000 2.816 1248 T HA 0.282 4.632 4.350 0.000 0.000 0.299 1248 T C 0.868 175.535 174.700 -0.054 0.000 1.230 1248 T CA -0.148 61.914 62.100 -0.064 0.000 1.007 1248 T CB 1.740 70.578 68.868 -0.051 0.000 1.289 1248 T HN 0.817 nan 8.240 nan 0.000 0.508 1249 E N 0.518 120.709 120.200 -0.016 0.000 2.268 1249 E HA -0.156 4.194 4.350 0.000 0.000 0.195 1249 E C 2.065 178.670 176.600 0.008 0.000 0.995 1249 E CA 1.097 57.504 56.400 0.011 0.000 0.836 1249 E CB -0.264 29.452 29.700 0.027 0.000 0.763 1249 E HN 0.597 nan 8.360 nan 0.000 0.491 1250 R N 1.910 122.404 120.500 -0.011 0.000 2.148 1250 R HA -0.107 4.233 4.340 0.000 0.000 0.227 1250 R C 0.835 177.124 176.300 -0.019 0.000 1.103 1250 R CA 1.756 57.851 56.100 -0.009 0.000 0.983 1250 R CB -0.834 29.455 30.300 -0.018 0.000 0.874 1250 R HN 0.551 nan 8.270 nan 0.000 0.451 1251 E N -0.594 119.572 120.200 -0.057 0.000 3.284 1251 E HA 0.401 4.751 4.350 0.000 0.000 0.277 1251 E C -0.749 175.737 176.600 -0.191 0.000 1.218 1251 E CA -0.098 56.248 56.400 -0.090 0.000 0.925 1251 E CB 0.081 29.712 29.700 -0.115 0.000 1.409 1251 E HN 0.420 nan 8.360 nan 0.000 0.388 1252 S N -0.669 114.955 115.700 -0.126 0.000 2.692 1252 S HA 0.165 4.635 4.470 0.000 0.000 0.266 1252 S C -0.935 173.665 174.600 0.001 0.000 1.012 1252 S CA -0.831 57.243 58.200 -0.210 0.000 0.903 1252 S CB -0.258 62.763 63.200 -0.299 0.000 1.164 1252 S HN 0.050 nan 8.310 nan 0.000 0.472 1253 Y N 0.519 120.957 120.300 0.230 0.000 2.462 1253 Y HA 0.396 4.946 4.550 0.000 0.000 0.261 1253 Y C 1.218 177.191 175.900 0.123 0.000 1.146 1253 Y CA -0.647 57.566 58.100 0.189 0.000 1.283 1253 Y CB -0.192 38.410 38.460 0.235 0.000 1.090 1253 Y HN 0.555 nan 8.280 nan 0.000 0.526 1254 V N 2.520 122.556 119.914 0.204 0.000 2.678 1254 V HA -0.189 3.931 4.120 0.000 0.000 0.304 1254 V C 1.307 177.470 176.094 0.116 0.000 1.086 1254 V CA 0.595 62.978 62.300 0.138 0.000 1.246 1254 V CB 0.509 32.363 31.823 0.052 0.000 0.861 1254 V HN 0.292 nan 8.190 nan 0.000 0.491 1255 K N 3.188 123.649 120.400 0.101 0.000 2.356 1255 K HA 0.255 4.575 4.320 0.000 0.000 0.195 1255 K C 0.977 177.602 176.600 0.042 0.000 1.037 1255 K CA 0.705 57.029 56.287 0.062 0.000 1.014 1255 K CB 0.292 32.811 32.500 0.032 0.000 0.815 1255 K HN 0.777 nan 8.250 nan 0.000 0.507 1256 A N 0.000 122.850 122.820 0.050 0.000 2.254 1256 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1256 A CA 0.000 52.063 52.037 0.043 0.000 0.836 1256 A CB 0.000 19.034 19.000 0.057 0.000 0.831 1256 A HN 0.000 nan 8.150 nan 0.000 0.486