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 3mcg_1_2 DATA FIRST_RESID 2 DATA SEQUENCE SALTQPPSAS GSLGQSVTIS cTGTSSDVGG YNYVSWYQQH AGKAPKVIIY DATA SEQUENCE EVNKRPSGVP DRFSGSKSGN TASLTVSGLQ AEDEADYYcS SYEGSDNFVF DATA SEQUENCE GTGTKVTVLG QPKANPTVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADGSPVKA GVETTKPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGSTVEKTVA PTECS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.521 174.600 -0.131 0.000 1.055 2 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 2 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 3 A N 2.144 124.906 122.820 -0.096 0.000 2.294 3 A HA 0.928 5.242 4.320 -0.009 0.000 0.330 3 A C -0.905 176.637 177.584 -0.069 0.000 1.133 3 A CA -0.663 51.317 52.037 -0.096 0.000 0.836 3 A CB 0.745 19.705 19.000 -0.066 0.000 1.190 3 A HN 0.655 nan 8.150 nan 0.000 0.492 4 L N 1.438 122.625 121.223 -0.060 0.000 2.345 4 L HA 0.390 4.725 4.340 -0.009 0.000 0.274 4 L C 0.137 176.986 176.870 -0.035 0.000 0.999 4 L CA 0.267 55.085 54.840 -0.037 0.000 0.849 4 L CB 1.309 43.354 42.059 -0.023 0.000 1.220 4 L HN 0.754 nan 8.230 nan 0.000 0.422 5 T N 4.557 119.099 114.554 -0.020 0.000 2.902 5 T HA 0.419 4.764 4.350 -0.009 0.000 0.301 5 T C -0.243 174.454 174.700 -0.004 0.000 1.012 5 T CA -0.002 62.092 62.100 -0.010 0.000 1.151 5 T CB 0.329 69.197 68.868 -0.001 0.000 0.946 5 T HN 0.650 nan 8.240 nan 0.000 0.542 6 Q N 2.700 122.497 119.800 -0.004 0.000 2.617 6 Q HA 0.375 4.710 4.340 -0.009 0.000 0.270 6 Q C -3.278 172.728 176.000 0.010 0.000 0.967 6 Q CA -1.587 54.226 55.803 0.016 0.000 0.887 6 Q CB 1.172 29.916 28.738 0.011 0.000 1.516 6 Q HN 0.300 nan 8.270 nan 0.000 0.395 7 P HA 0.243 nan 4.420 nan 0.000 0.274 7 P C -2.271 175.041 177.300 0.020 0.000 1.256 7 P CA -0.997 62.118 63.100 0.026 0.000 0.795 7 P CB 0.477 32.197 31.700 0.033 0.000 1.038 8 P HA 0.057 nan 4.420 nan 0.000 0.252 8 P C -0.666 176.661 177.300 0.045 0.000 1.211 8 P CA 0.421 63.533 63.100 0.021 0.000 0.824 8 P CB 0.519 32.231 31.700 0.020 0.000 1.077 9 S N -1.134 114.595 115.700 0.047 0.000 2.592 9 S HA 0.736 5.201 4.470 -0.009 0.000 0.275 9 S C -0.777 173.857 174.600 0.056 0.000 1.169 9 S CA -0.820 57.416 58.200 0.060 0.000 0.958 9 S CB 1.439 64.673 63.200 0.057 0.000 1.095 9 S HN 0.214 nan 8.310 nan 0.000 0.471 10 A N 2.287 125.150 122.820 0.071 0.000 2.306 10 A HA 0.964 5.279 4.320 -0.009 0.000 0.330 10 A C 0.077 177.700 177.584 0.064 0.000 1.146 10 A CA -0.680 51.392 52.037 0.058 0.000 0.827 10 A CB 1.346 20.376 19.000 0.050 0.000 1.178 10 A HN 0.956 nan 8.150 nan 0.000 0.490 11 S N -1.300 114.429 115.700 0.047 0.000 2.651 11 S HA 0.957 5.422 4.470 -0.009 0.000 0.279 11 S C 0.018 174.639 174.600 0.034 0.000 1.148 11 S CA 0.035 58.263 58.200 0.046 0.000 0.837 11 S CB 2.080 65.303 63.200 0.038 0.000 1.138 11 S HN 2.184 nan 8.310 nan 0.000 0.478 12 G N 0.859 109.681 108.800 0.037 0.000 2.350 12 G HA2 0.425 4.380 3.960 -0.009 0.000 0.276 12 G HA3 0.425 4.380 3.960 -0.009 0.000 0.276 12 G C -0.453 174.469 174.900 0.037 0.000 1.313 12 G CA 0.182 45.300 45.100 0.030 0.000 0.903 12 G HN 1.186 nan 8.290 nan 0.000 0.490 13 S N -1.453 114.265 115.700 0.030 0.000 3.362 13 S HA 0.770 5.235 4.470 -0.009 0.000 0.235 13 S C 0.620 175.238 174.600 0.029 0.000 1.026 13 S CA 0.664 58.882 58.200 0.031 0.000 1.257 13 S CB 1.120 64.333 63.200 0.022 0.000 1.187 13 S HN 2.091 nan 8.310 nan 0.000 0.660 14 L N -2.548 118.687 121.223 0.020 0.000 3.664 14 L HA 0.676 5.011 4.340 -0.009 0.000 0.341 14 L C 1.149 178.023 176.870 0.007 0.000 1.247 14 L CA 0.407 55.256 54.840 0.014 0.000 1.133 14 L CB 0.011 42.076 42.059 0.011 0.000 1.498 14 L HN 0.707 nan 8.230 nan 0.000 0.628 15 G N -0.517 108.288 108.800 0.008 0.000 2.510 15 G HA2 0.085 4.040 3.960 -0.009 0.000 0.212 15 G HA3 0.085 4.040 3.960 -0.009 0.000 0.212 15 G C 0.788 175.690 174.900 0.003 0.000 1.151 15 G CA 0.798 45.901 45.100 0.005 0.000 0.817 15 G HN 0.433 nan 8.290 nan 0.000 0.534 16 Q N -0.570 119.232 119.800 0.004 0.000 3.078 16 Q HA 0.567 4.902 4.340 -0.009 0.000 0.209 16 Q C -0.721 175.279 176.000 -0.001 0.000 1.169 16 Q CA -0.366 55.438 55.803 0.001 0.000 0.335 16 Q CB 1.024 29.762 28.738 -0.001 0.000 5.772 16 Q HN 0.235 nan 8.270 nan 0.000 0.311 17 S N -0.254 115.442 115.700 -0.007 0.000 2.540 17 S HA 0.555 5.020 4.470 -0.009 0.000 0.275 17 S C -1.445 173.136 174.600 -0.031 0.000 1.123 17 S CA -0.719 57.470 58.200 -0.017 0.000 0.907 17 S CB 2.083 65.269 63.200 -0.024 0.000 1.081 17 S HN 0.362 nan 8.310 nan 0.000 0.476 18 V N 2.428 122.313 119.914 -0.050 0.000 2.628 18 V HA 0.768 4.883 4.120 -0.009 0.000 0.306 18 V C -0.278 175.733 176.094 -0.138 0.000 1.045 18 V CA -0.678 61.576 62.300 -0.076 0.000 0.905 18 V CB 2.123 33.913 31.823 -0.055 0.000 0.997 18 V HN 1.045 nan 8.190 nan 0.000 0.436 19 T N 2.445 116.922 114.554 -0.128 0.000 2.847 19 T HA 0.654 4.999 4.350 -0.009 0.000 0.291 19 T C -0.624 174.000 174.700 -0.126 0.000 0.998 19 T CA -0.459 61.544 62.100 -0.162 0.000 0.967 19 T CB 1.024 69.825 68.868 -0.112 0.000 0.954 19 T HN 0.596 nan 8.240 nan 0.000 0.441 20 I N 0.464 120.923 120.570 -0.185 0.000 2.353 20 I HA 0.640 4.804 4.170 -0.009 0.000 0.293 20 I C -0.485 175.701 176.117 0.114 0.000 0.992 20 I CA -0.839 60.447 61.300 -0.024 0.000 1.268 20 I CB 1.497 39.504 38.000 0.012 0.000 1.387 20 I HN 0.472 nan 8.210 nan 0.000 0.478 21 S N 5.760 121.573 115.700 0.188 0.000 2.520 21 S HA 0.237 4.702 4.470 -0.009 0.000 0.324 21 S C -0.280 174.453 174.600 0.222 0.000 1.069 21 S CA -0.596 57.722 58.200 0.197 0.000 1.121 21 S CB 0.730 63.987 63.200 0.095 0.000 0.971 21 S HN 0.815 nan 8.310 nan 0.000 0.463 22 c N 4.715 123.490 118.600 0.291 0.000 2.168 22 c HA 0.613 5.178 4.570 -0.009 0.000 0.333 22 c C 0.593 174.732 174.090 0.082 0.000 1.106 22 c CA -0.198 56.190 56.329 0.097 0.000 1.574 22 c CB -1.447 40.994 42.510 -0.115 0.000 2.055 22 c HN 0.766 nan 8.230 nan 0.000 0.473 23 T N 3.918 118.503 114.554 0.051 0.000 2.824 23 T HA 0.788 5.132 4.350 -0.009 0.000 0.280 23 T C 0.282 174.997 174.700 0.025 0.000 0.995 23 T CA 0.343 62.470 62.100 0.045 0.000 1.009 23 T CB 1.068 69.960 68.868 0.040 0.000 0.955 23 T HN 1.117 nan 8.240 nan 0.000 0.452 24 G N 1.944 110.763 108.800 0.031 0.000 2.749 24 G HA2 0.581 4.536 3.960 -0.009 0.000 0.300 24 G HA3 0.581 4.536 3.960 -0.009 0.000 0.300 24 G C -0.350 174.564 174.900 0.024 0.000 1.352 24 G CA -0.553 44.559 45.100 0.020 0.000 0.789 24 G HN 0.843 nan 8.290 nan 0.000 0.509 25 T N -0.640 113.924 114.554 0.016 0.000 2.932 25 T HA 0.270 4.615 4.350 -0.009 0.000 0.312 25 T C 1.486 176.208 174.700 0.036 0.000 1.071 25 T CA 0.480 62.591 62.100 0.019 0.000 1.128 25 T CB 1.226 70.098 68.868 0.007 0.000 0.984 25 T HN 0.392 nan 8.240 nan 0.000 0.549 26 S N 1.492 117.214 115.700 0.037 0.000 2.440 26 S HA -0.127 4.337 4.470 -0.009 0.000 0.238 26 S C 2.313 176.958 174.600 0.075 0.000 1.010 26 S CA 0.997 59.227 58.200 0.050 0.000 0.972 26 S CB -0.504 62.718 63.200 0.037 0.000 0.774 26 S HN 0.763 nan 8.310 nan 0.000 0.501 27 S N 1.413 117.149 115.700 0.059 0.000 2.378 27 S HA -0.201 4.264 4.470 -0.009 0.000 0.221 27 S C 1.744 176.403 174.600 0.098 0.000 1.037 27 S CA 1.829 60.071 58.200 0.070 0.000 1.069 27 S CB -0.559 62.652 63.200 0.018 0.000 1.006 27 S HN 0.615 nan 8.310 nan 0.000 0.423 28 D N -0.487 119.942 120.400 0.048 0.000 2.077 28 D HA -0.062 4.573 4.640 -0.009 0.000 0.196 28 D C 1.286 177.661 176.300 0.124 0.000 0.986 28 D CA 1.423 55.454 54.000 0.050 0.000 0.829 28 D CB 0.046 40.857 40.800 0.019 0.000 0.983 28 D HN 0.233 nan 8.370 nan 0.000 0.453 29 V N -0.607 119.373 119.914 0.110 0.000 3.078 29 V HA 0.563 4.678 4.120 -0.009 0.000 0.344 29 V C 0.816 176.970 176.094 0.099 0.000 1.409 29 V CA 0.617 62.988 62.300 0.118 0.000 1.146 29 V CB 0.606 32.487 31.823 0.096 0.000 1.126 29 V HN 0.268 nan 8.190 nan 0.000 0.513 30 G N 0.375 109.235 108.800 0.100 0.000 2.710 30 G HA2 0.291 4.246 3.960 -0.009 0.000 0.215 30 G HA3 0.291 4.246 3.960 -0.009 0.000 0.215 30 G C 1.171 176.112 174.900 0.069 0.000 1.345 30 G CA 0.727 45.869 45.100 0.069 0.000 0.812 30 G HN 0.619 nan 8.290 nan 0.000 0.606 31 G N -1.403 107.446 108.800 0.082 0.000 3.020 31 G HA2 0.348 4.303 3.960 -0.009 0.000 0.217 31 G HA3 0.348 4.303 3.960 -0.009 0.000 0.217 31 G C -0.048 174.897 174.900 0.074 0.000 1.144 31 G CA -0.120 45.009 45.100 0.048 0.000 0.760 31 G HN 0.250 nan 8.290 nan 0.000 0.548 32 Y N -0.358 119.982 120.300 0.068 0.000 2.534 32 Y HA 0.552 5.099 4.550 -0.005 0.000 0.329 32 Y C 0.457 176.411 175.900 0.091 0.000 1.154 32 Y CA -0.927 57.247 58.100 0.123 0.000 1.192 32 Y CB 1.753 40.335 38.460 0.204 0.000 1.275 32 Y HN -0.009 nan 8.280 nan 0.000 0.491 33 N N -0.654 118.255 118.700 0.348 0.000 3.223 33 N HA 0.247 4.982 4.740 -0.009 0.000 0.350 33 N C -1.633 174.010 175.510 0.222 0.000 1.425 33 N CA -0.526 52.579 53.050 0.092 0.000 0.668 33 N CB 0.090 38.424 38.487 -0.255 0.000 1.435 33 N HN 0.558 nan 8.380 nan 0.000 0.569 34 Y N -1.678 118.760 120.300 0.231 0.000 3.091 34 Y HA -0.141 4.407 4.550 -0.004 0.000 0.189 34 Y C -0.939 175.117 175.900 0.260 0.000 1.520 34 Y CA -0.258 57.980 58.100 0.230 0.000 1.121 34 Y CB -2.014 36.550 38.460 0.173 0.000 1.411 34 Y HN 0.014 nan 8.280 nan 0.000 0.459 35 V N 1.265 121.391 119.914 0.354 0.000 2.334 35 V HA 0.618 4.733 4.120 -0.009 0.000 0.281 35 V C 0.210 176.505 176.094 0.335 0.000 1.016 35 V CA -0.111 62.366 62.300 0.295 0.000 0.832 35 V CB 1.744 33.724 31.823 0.263 0.000 0.999 35 V HN 0.462 nan 8.190 nan 0.000 0.439 36 S N 3.783 119.656 115.700 0.289 0.000 2.607 36 S HA 0.850 5.315 4.470 -0.009 0.000 0.303 36 S C -1.527 173.174 174.600 0.169 0.000 1.086 36 S CA -0.656 57.681 58.200 0.227 0.000 0.995 36 S CB 1.881 65.084 63.200 0.006 0.000 1.084 36 S HN 0.499 nan 8.310 nan 0.000 0.507 37 W N 0.477 121.750 121.300 -0.044 0.000 2.844 37 W HA 0.667 5.325 4.660 -0.003 0.000 0.340 37 W C -1.662 174.828 176.519 -0.050 0.000 1.093 37 W CA -0.646 56.808 57.345 0.182 0.000 1.212 37 W CB 1.257 30.812 29.460 0.159 0.000 1.422 37 W HN 0.645 nan 8.180 nan 0.000 0.515 38 Y N 0.655 121.179 120.300 0.373 0.000 2.462 38 Y HA 0.395 4.940 4.550 -0.007 0.000 0.346 38 Y C -0.138 175.904 175.900 0.236 0.000 0.976 38 Y CA -1.763 56.465 58.100 0.214 0.000 1.044 38 Y CB 1.693 40.158 38.460 0.008 0.000 1.230 38 Y HN 0.252 nan 8.280 nan 0.000 0.455 39 Q N 3.965 123.944 119.800 0.298 0.000 2.406 39 Q HA 0.283 4.618 4.340 -0.009 0.000 0.242 39 Q C -1.018 174.994 176.000 0.021 0.000 1.036 39 Q CA -0.524 55.357 55.803 0.130 0.000 0.904 39 Q CB 0.519 29.389 28.738 0.220 0.000 1.244 39 Q HN 0.591 nan 8.270 nan 0.000 0.478 40 Q N 3.195 122.968 119.800 -0.044 0.000 2.342 40 Q HA 0.373 4.708 4.340 -0.009 0.000 0.267 40 Q C -1.151 174.888 176.000 0.065 0.000 1.038 40 Q CA -0.823 54.928 55.803 -0.087 0.000 0.832 40 Q CB 1.536 30.158 28.738 -0.194 0.000 1.323 40 Q HN 0.654 nan 8.270 nan 0.000 0.448 41 H N 1.490 120.505 119.070 -0.092 0.000 2.887 41 H HA 0.441 4.991 4.556 -0.009 0.000 0.300 41 H C -0.046 175.262 175.328 -0.033 0.000 1.038 41 H CA -0.720 55.296 56.048 -0.055 0.000 1.352 41 H CB 0.948 30.682 29.762 -0.046 0.000 1.473 41 H HN 0.833 nan 8.280 nan 0.000 0.503 42 A N 2.701 125.574 122.820 0.089 0.000 3.005 42 A HA 0.191 4.505 4.320 -0.009 0.000 0.296 42 A C 1.294 178.889 177.584 0.019 0.000 1.929 42 A CA 1.299 53.361 52.037 0.043 0.000 1.264 42 A CB -1.703 17.334 19.000 0.062 0.000 0.763 42 A HN 1.321 nan 8.150 nan 0.000 0.401 43 G N -0.124 108.662 108.800 -0.024 0.000 2.329 43 G HA2 0.274 4.229 3.960 -0.009 0.000 0.234 43 G HA3 0.274 4.229 3.960 -0.009 0.000 0.234 43 G C -0.144 174.712 174.900 -0.073 0.000 2.693 43 G CA 0.280 45.358 45.100 -0.038 0.000 1.036 43 G HN 1.221 nan 8.290 nan 0.000 0.602 44 K N -0.041 120.293 120.400 -0.110 0.000 2.353 44 K HA 0.573 4.888 4.320 -0.009 0.000 0.168 44 K C 0.399 176.924 176.600 -0.124 0.000 1.921 44 K CA 1.026 57.234 56.287 -0.130 0.000 1.081 44 K CB 0.288 32.675 32.500 -0.189 0.000 1.821 44 K HN 2.268 nan 8.250 nan 0.000 0.527 45 A N 1.421 124.165 122.820 -0.126 0.000 2.435 45 A HA 0.014 4.329 4.320 -0.009 0.000 0.686 45 A C -2.743 174.779 177.584 -0.104 0.000 0.138 45 A CA -0.370 51.602 52.037 -0.109 0.000 0.026 45 A CB -1.507 17.445 19.000 -0.080 0.000 3.973 45 A HN 0.171 nan 8.150 nan 0.000 0.548 46 P HA 0.323 nan 4.420 nan 0.000 0.265 46 P C -0.156 177.185 177.300 0.068 0.000 1.187 46 P CA 0.308 63.383 63.100 -0.040 0.000 0.766 46 P CB 0.462 32.084 31.700 -0.129 0.000 0.820 47 K N 2.488 122.946 120.400 0.097 0.000 2.339 47 K HA 0.297 4.612 4.320 -0.009 0.000 0.264 47 K C -0.744 175.900 176.600 0.073 0.000 0.986 47 K CA -0.860 55.477 56.287 0.082 0.000 0.866 47 K CB 0.719 33.254 32.500 0.058 0.000 1.103 47 K HN 0.219 nan 8.250 nan 0.000 0.441 48 V N 4.953 124.841 119.914 -0.044 0.000 2.539 48 V HA -0.014 4.101 4.120 -0.009 0.000 0.300 48 V C 0.737 176.851 176.094 0.033 0.000 1.019 48 V CA 0.436 62.620 62.300 -0.195 0.000 1.160 48 V CB -0.677 31.092 31.823 -0.090 0.000 0.901 48 V HN 0.781 nan 8.190 nan 0.000 0.481 49 I N 3.492 124.124 120.570 0.102 0.000 4.050 49 I HA 0.582 4.747 4.170 -0.009 0.000 0.328 49 I C -0.034 176.184 176.117 0.168 0.000 1.439 49 I CA -0.174 61.263 61.300 0.228 0.000 1.099 49 I CB 0.497 38.745 38.000 0.413 0.000 1.469 49 I HN 0.665 nan 8.210 nan 0.000 0.572 50 I N 0.709 121.338 120.570 0.098 0.000 2.748 50 I HA 0.309 4.474 4.170 -0.009 0.000 0.283 50 I C -2.147 174.080 176.117 0.183 0.000 1.653 50 I CA -0.522 60.782 61.300 0.007 0.000 1.093 50 I CB 1.037 38.965 38.000 -0.121 0.000 1.545 50 I HN 0.254 nan 8.210 nan 0.000 0.429 51 Y N 4.154 124.516 120.300 0.102 0.000 2.446 51 Y HA 0.771 5.316 4.550 -0.008 0.000 0.345 51 Y C 0.781 176.750 175.900 0.114 0.000 0.984 51 Y CA 0.058 58.218 58.100 0.100 0.000 1.058 51 Y CB 1.858 40.347 38.460 0.049 0.000 1.220 51 Y HN 0.970 nan 8.280 nan 0.000 0.455 52 E N 0.784 121.224 120.200 0.399 0.000 4.120 52 E HA -0.322 4.023 4.350 -0.009 0.000 0.191 52 E C 0.176 176.882 176.600 0.175 0.000 1.227 52 E CA 2.244 58.792 56.400 0.247 0.000 2.327 52 E CB -1.220 28.579 29.700 0.164 0.000 1.820 52 E HN 0.646 nan 8.360 nan 0.000 0.383 53 V N -0.663 119.330 119.914 0.132 0.000 3.041 53 V HA 0.110 4.225 4.120 -0.009 0.000 0.243 53 V C -0.972 175.151 176.094 0.048 0.000 1.684 53 V CA 0.972 63.338 62.300 0.111 0.000 1.063 53 V CB 0.781 32.639 31.823 0.058 0.000 0.978 53 V HN 0.530 nan 8.190 nan 0.000 0.413 54 N N -0.528 118.160 118.700 -0.019 0.000 2.170 54 N HA 0.071 4.806 4.740 -0.009 0.000 0.230 54 N C -0.577 174.838 175.510 -0.159 0.000 1.402 54 N CA -0.342 52.653 53.050 -0.091 0.000 0.830 54 N CB -0.365 38.076 38.487 -0.077 0.000 1.259 54 N HN 0.327 nan 8.380 nan 0.000 0.532 55 K N 1.695 121.947 120.400 -0.247 0.000 2.183 55 K HA 0.521 4.835 4.320 -0.009 0.000 0.274 55 K C -0.161 175.847 176.600 -0.986 0.000 1.009 55 K CA -0.552 55.444 56.287 -0.483 0.000 0.888 55 K CB 1.674 33.991 32.500 -0.305 0.000 1.078 55 K HN 0.283 nan 8.250 nan 0.000 0.459 56 R N 2.293 122.405 120.500 -0.645 0.000 2.522 56 R HA 0.395 4.729 4.340 -0.009 0.000 0.283 56 R C -3.067 173.136 176.300 -0.162 0.000 1.074 56 R CA -1.711 54.126 56.100 -0.438 0.000 0.925 56 R CB 1.295 31.491 30.300 -0.172 0.000 1.205 56 R HN 0.405 nan 8.270 nan 0.000 0.436 57 P HA 0.134 nan 4.420 nan 0.000 0.276 57 P C -0.449 176.882 177.300 0.052 0.000 1.244 57 P CA -0.430 62.735 63.100 0.108 0.000 0.801 57 P CB 0.915 32.747 31.700 0.220 0.000 1.006 58 S N 0.319 116.044 115.700 0.041 0.000 2.998 58 S HA 0.251 4.716 4.470 -0.009 0.000 0.348 58 S C 1.304 175.908 174.600 0.006 0.000 1.210 58 S CA 1.006 59.214 58.200 0.013 0.000 1.118 58 S CB -0.864 62.342 63.200 0.010 0.000 0.832 58 S HN 0.938 nan 8.310 nan 0.000 0.516 59 G N 2.106 110.893 108.800 -0.021 0.000 3.611 59 G HA2 -0.129 3.826 3.960 -0.009 0.000 0.217 59 G HA3 -0.129 3.826 3.960 -0.009 0.000 0.217 59 G C -0.175 174.652 174.900 -0.120 0.000 1.023 59 G CA -0.363 44.708 45.100 -0.049 0.000 0.887 59 G HN 0.685 nan 8.290 nan 0.000 0.420 60 V N 3.832 123.726 119.914 -0.034 0.000 2.455 60 V HA 0.309 4.424 4.120 -0.009 0.000 0.273 60 V C -0.095 175.963 176.094 -0.060 0.000 1.045 60 V CA -0.414 61.877 62.300 -0.014 0.000 0.976 60 V CB 1.194 33.085 31.823 0.114 0.000 0.993 60 V HN 0.303 nan 8.190 nan 0.000 0.475 61 P HA -0.066 nan 4.420 nan 0.000 0.215 61 P C 0.318 177.601 177.300 -0.028 0.000 1.157 61 P CA 1.649 64.702 63.100 -0.078 0.000 0.859 61 P CB 0.807 32.450 31.700 -0.096 0.000 0.786 62 D N -2.646 117.757 120.400 0.005 0.000 1.916 62 D HA -0.055 4.580 4.640 -0.009 0.000 0.036 62 D C -0.538 175.792 176.300 0.050 0.000 1.445 62 D CA -0.212 53.798 54.000 0.017 0.000 0.696 62 D CB -0.927 39.872 40.800 -0.001 0.000 3.187 62 D HN -0.170 nan 8.370 nan 0.000 0.192 63 R N 0.984 121.510 120.500 0.044 0.000 4.886 63 R HA 0.315 4.650 4.340 -0.009 0.000 0.181 63 R C -0.232 176.122 176.300 0.091 0.000 1.989 63 R CA 0.095 56.215 56.100 0.034 0.000 1.623 63 R CB -1.423 28.882 30.300 0.009 0.000 1.383 63 R HN 0.154 nan 8.270 nan 0.000 0.847 64 F N 0.737 120.625 119.950 -0.104 0.000 2.761 64 F HA 0.356 4.878 4.527 -0.009 0.000 0.367 64 F C -0.157 175.535 175.800 -0.179 0.000 1.386 64 F CA -1.135 56.786 58.000 -0.131 0.000 1.177 64 F CB 0.073 39.018 39.000 -0.091 0.000 1.092 64 F HN 0.269 nan 8.300 nan 0.000 0.517 65 S N -0.507 115.059 115.700 -0.224 0.000 2.666 65 S HA 0.948 5.413 4.470 -0.009 0.000 0.279 65 S C 0.225 174.577 174.600 -0.413 0.000 1.149 65 S CA -0.225 57.825 58.200 -0.250 0.000 1.020 65 S CB 1.448 64.562 63.200 -0.144 0.000 1.127 65 S HN 0.500 nan 8.310 nan 0.000 0.537 66 G N -1.149 107.466 108.800 -0.309 0.000 2.742 66 G HA2 0.574 4.529 3.960 -0.009 0.000 0.296 66 G HA3 0.574 4.529 3.960 -0.009 0.000 0.296 66 G C -1.343 173.495 174.900 -0.104 0.000 1.436 66 G CA -0.507 44.414 45.100 -0.298 0.000 0.928 66 G HN 0.820 nan 8.290 nan 0.000 0.520 67 S N -0.602 115.075 115.700 -0.038 0.000 2.596 67 S HA 0.730 5.195 4.470 -0.009 0.000 0.270 67 S C -1.556 173.076 174.600 0.053 0.000 1.155 67 S CA -0.738 57.466 58.200 0.005 0.000 0.827 67 S CB 1.798 64.987 63.200 -0.018 0.000 1.130 67 S HN 0.962 nan 8.310 nan 0.000 0.467 68 K N 1.965 122.401 120.400 0.059 0.000 2.616 68 K HA 0.444 4.759 4.320 -0.009 0.000 0.241 68 K C -1.375 175.256 176.600 0.051 0.000 0.961 68 K CA -0.351 55.983 56.287 0.078 0.000 0.942 68 K CB 1.115 33.678 32.500 0.106 0.000 1.153 68 K HN 0.375 nan 8.250 nan 0.000 0.452 69 S N 2.115 117.841 115.700 0.044 0.000 2.474 69 S HA 0.394 4.859 4.470 -0.009 0.000 0.276 69 S C 1.180 175.802 174.600 0.036 0.000 1.227 69 S CA 0.791 59.010 58.200 0.031 0.000 1.050 69 S CB 0.810 64.023 63.200 0.022 0.000 0.939 69 S HN 0.908 nan 8.310 nan 0.000 0.490 70 G N 4.324 113.143 108.800 0.031 0.000 4.728 70 G HA2 -0.437 3.518 3.960 -0.009 0.000 0.233 70 G HA3 -0.437 3.518 3.960 -0.009 0.000 0.233 70 G C 0.389 175.314 174.900 0.042 0.000 1.486 70 G CA 1.369 46.488 45.100 0.032 0.000 1.349 70 G HN 1.182 nan 8.290 nan 0.000 0.779 71 N N -1.915 116.813 118.700 0.048 0.000 1.890 71 N HA 0.163 4.898 4.740 -0.009 0.000 0.221 71 N C 0.103 175.651 175.510 0.063 0.000 1.445 71 N CA 1.158 54.242 53.050 0.058 0.000 0.703 71 N CB -0.530 37.986 38.487 0.048 0.000 1.071 71 N HN 0.951 nan 8.380 nan 0.000 0.582 72 T N -0.740 113.852 114.554 0.062 0.000 2.891 72 T HA 0.767 5.112 4.350 -0.009 0.000 0.315 72 T C -0.076 174.680 174.700 0.094 0.000 1.054 72 T CA -0.514 61.627 62.100 0.069 0.000 0.958 72 T CB 0.988 69.885 68.868 0.049 0.000 1.008 72 T HN 0.402 nan 8.240 nan 0.000 0.521 73 A N 3.337 126.240 122.820 0.139 0.000 2.322 73 A HA 0.654 4.969 4.320 -0.009 0.000 0.327 73 A C 0.283 178.046 177.584 0.298 0.000 1.394 73 A CA -0.807 51.351 52.037 0.202 0.000 0.921 73 A CB 0.368 19.505 19.000 0.227 0.000 1.153 73 A HN 0.733 nan 8.150 nan 0.000 0.523 74 S N 1.921 117.714 115.700 0.156 0.000 2.489 74 S HA 0.593 5.058 4.470 -0.009 0.000 0.291 74 S C -0.311 174.183 174.600 -0.177 0.000 1.151 74 S CA -0.544 57.690 58.200 0.057 0.000 1.082 74 S CB 1.413 64.609 63.200 -0.006 0.000 1.019 74 S HN 0.829 nan 8.310 nan 0.000 0.492 75 L N 2.522 123.408 121.223 -0.562 0.000 2.307 75 L HA 0.733 5.068 4.340 -0.009 0.000 0.284 75 L C -0.320 176.159 176.870 -0.651 0.000 1.023 75 L CA -0.015 54.290 54.840 -0.892 0.000 0.810 75 L CB 1.795 42.828 42.059 -1.711 0.000 1.231 75 L HN 0.577 nan 8.230 nan 0.000 0.423 76 T N 4.145 118.392 114.554 -0.511 0.000 2.807 76 T HA 0.445 4.790 4.350 -0.009 0.000 0.279 76 T C -1.154 173.326 174.700 -0.367 0.000 0.993 76 T CA -0.415 61.472 62.100 -0.355 0.000 0.970 76 T CB 1.429 70.175 68.868 -0.203 0.000 0.950 76 T HN 0.557 nan 8.240 nan 0.000 0.441 77 V N 5.586 125.342 119.914 -0.264 0.000 2.347 77 V HA 0.728 4.842 4.120 -0.009 0.000 0.280 77 V C -0.032 176.064 176.094 0.003 0.000 1.021 77 V CA -0.462 61.852 62.300 0.022 0.000 0.847 77 V CB 1.315 33.227 31.823 0.150 0.000 0.990 77 V HN 0.940 nan 8.190 nan 0.000 0.444 78 S N 5.898 121.614 115.700 0.027 0.000 2.438 78 S HA 0.750 5.215 4.470 -0.009 0.000 0.293 78 S C 0.863 175.476 174.600 0.022 0.000 1.141 78 S CA 0.673 58.875 58.200 0.003 0.000 1.080 78 S CB 0.760 63.956 63.200 -0.006 0.000 0.978 78 S HN 2.390 nan 8.310 nan 0.000 0.479 79 G N 3.812 112.618 108.800 0.011 0.000 4.244 79 G HA2 -0.153 3.802 3.960 -0.009 0.000 0.222 79 G HA3 -0.153 3.802 3.960 -0.009 0.000 0.222 79 G C -0.008 174.904 174.900 0.019 0.000 1.665 79 G CA -0.349 44.758 45.100 0.012 0.000 1.315 79 G HN 1.697 nan 8.290 nan 0.000 0.637 80 L N 0.103 121.348 121.223 0.037 0.000 0.588 80 L HA 0.040 4.375 4.340 -0.009 0.000 0.356 80 L C -0.258 176.627 176.870 0.025 0.000 1.004 80 L CA 0.538 55.407 54.840 0.048 0.000 1.223 80 L CB -0.247 41.834 42.059 0.037 0.000 0.074 80 L HN 1.307 nan 8.230 nan 0.000 0.101 81 Q N 2.880 122.694 119.800 0.023 0.000 2.375 81 Q HA 0.738 5.073 4.340 -0.009 0.000 0.271 81 Q C -0.218 175.779 176.000 -0.004 0.000 1.074 81 Q CA -0.351 55.447 55.803 -0.008 0.000 0.808 81 Q CB 2.027 30.742 28.738 -0.038 0.000 1.327 81 Q HN 0.793 nan 8.270 nan 0.000 0.441 82 A N 2.813 125.619 122.820 -0.023 0.000 3.125 82 A HA 0.039 4.353 4.320 -0.009 0.000 0.272 82 A C 0.454 178.013 177.584 -0.042 0.000 1.976 82 A CA 0.135 52.151 52.037 -0.035 0.000 1.502 82 A CB -0.640 18.322 19.000 -0.063 0.000 0.959 82 A HN 0.578 nan 8.150 nan 0.000 0.608 83 E N 0.769 120.957 120.200 -0.020 0.000 2.849 83 E HA 0.105 4.450 4.350 -0.009 0.000 0.257 83 E C -0.285 176.265 176.600 -0.082 0.000 1.306 83 E CA -0.624 55.742 56.400 -0.056 0.000 1.058 83 E CB 0.476 30.154 29.700 -0.036 0.000 1.249 83 E HN 0.643 nan 8.360 nan 0.000 0.638 84 D N 0.517 120.804 120.400 -0.188 0.000 2.339 84 D HA 0.000 4.635 4.640 -0.009 0.000 0.245 84 D C -0.663 175.550 176.300 -0.146 0.000 1.115 84 D CA -0.088 53.789 54.000 -0.204 0.000 0.917 84 D CB 0.746 41.319 40.800 -0.378 0.000 1.192 84 D HN 0.288 nan 8.370 nan 0.000 0.428 85 E N 1.496 121.685 120.200 -0.019 0.000 2.165 85 E HA 0.609 4.953 4.350 -0.009 0.000 0.266 85 E C -1.459 175.192 176.600 0.084 0.000 0.889 85 E CA -0.897 55.548 56.400 0.074 0.000 0.756 85 E CB 1.459 31.243 29.700 0.141 0.000 1.131 85 E HN 0.490 nan 8.360 nan 0.000 0.411 86 A N 3.134 126.007 122.820 0.087 0.000 4.028 86 A HA 0.386 4.701 4.320 -0.009 0.000 0.281 86 A C -1.462 176.205 177.584 0.138 0.000 1.061 86 A CA -0.746 51.360 52.037 0.115 0.000 0.580 86 A CB -0.080 18.982 19.000 0.104 0.000 1.662 86 A HN 0.520 nan 8.150 nan 0.000 0.781 87 D N 0.959 121.465 120.400 0.177 0.000 2.412 87 D HA 0.456 5.091 4.640 -0.009 0.000 0.257 87 D C -1.151 175.369 176.300 0.366 0.000 1.217 87 D CA 1.402 55.630 54.000 0.379 0.000 0.897 87 D CB -0.077 40.984 40.800 0.435 0.000 1.132 87 D HN 0.318 nan 8.370 nan 0.000 0.493 88 Y N 1.742 122.338 120.300 0.492 0.000 2.409 88 Y HA 0.561 5.106 4.550 -0.009 0.000 0.339 88 Y C -0.579 175.635 175.900 0.524 0.000 1.033 88 Y CA -1.035 57.418 58.100 0.588 0.000 1.094 88 Y CB 0.965 39.727 38.460 0.503 0.000 1.210 88 Y HN 0.266 nan 8.280 nan 0.000 0.456 89 Y N 0.698 121.221 120.300 0.371 0.000 2.470 89 Y HA 0.551 5.094 4.550 -0.011 0.000 0.341 89 Y C -0.520 175.307 175.900 -0.123 0.000 1.021 89 Y CA -1.992 56.141 58.100 0.056 0.000 1.025 89 Y CB 1.610 39.998 38.460 -0.119 0.000 1.266 89 Y HN 0.804 nan 8.280 nan 0.000 0.448 90 c N 0.588 118.987 118.600 -0.335 0.000 2.379 90 c HA 0.951 5.516 4.570 -0.009 0.000 0.323 90 c C -0.117 173.966 174.090 -0.012 0.000 1.262 90 c CA -1.000 54.988 56.329 -0.568 0.000 1.581 90 c CB 0.325 42.125 42.510 -1.183 0.000 2.221 90 c HN 0.873 nan 8.230 nan 0.000 0.497 91 S N 2.067 117.876 115.700 0.181 0.000 2.502 91 S HA 0.799 5.264 4.470 -0.009 0.000 0.304 91 S C -0.562 174.270 174.600 0.386 0.000 1.097 91 S CA -0.153 58.278 58.200 0.384 0.000 1.045 91 S CB 1.478 64.964 63.200 0.477 0.000 1.019 91 S HN 1.665 nan 8.310 nan 0.000 0.481 92 S N 2.153 118.066 115.700 0.355 0.000 2.599 92 S HA 0.483 4.947 4.470 -0.009 0.000 0.294 92 S C 0.174 174.822 174.600 0.079 0.000 1.094 92 S CA -0.631 57.748 58.200 0.298 0.000 0.931 92 S CB 0.954 64.261 63.200 0.179 0.000 1.093 92 S HN 0.722 nan 8.310 nan 0.000 0.488 93 Y N 1.894 121.921 120.300 -0.454 0.000 2.403 93 Y HA -0.012 4.534 4.550 -0.005 0.000 0.291 93 Y C 1.724 177.106 175.900 -0.863 0.000 1.143 93 Y CA 2.032 59.373 58.100 -1.264 0.000 1.257 93 Y CB -0.792 36.924 38.460 -1.239 0.000 0.984 93 Y HN 1.066 nan 8.280 nan 0.000 0.550 94 E N -0.622 119.302 120.200 -0.460 0.000 2.552 94 E HA -0.350 3.995 4.350 -0.009 0.000 0.250 94 E C 1.213 177.482 176.600 -0.551 0.000 1.291 94 E CA 0.775 56.966 56.400 -0.349 0.000 0.711 94 E CB -1.138 28.429 29.700 -0.221 0.000 1.275 94 E HN 0.742 nan 8.360 nan 0.000 0.413 95 G N -0.921 107.228 108.800 -1.086 0.000 3.729 95 G HA2 -0.459 3.496 3.960 -0.009 0.000 0.327 95 G HA3 -0.459 3.496 3.960 -0.009 0.000 0.327 95 G C 0.328 174.463 174.900 -1.275 0.000 1.293 95 G CA 0.458 44.782 45.100 -1.293 0.000 1.011 95 G HN 0.821 nan 8.290 nan 0.000 0.673 96 S N 3.518 118.869 115.700 -0.582 0.000 2.643 96 S HA 0.327 4.792 4.470 -0.009 0.000 0.329 96 S C 0.972 175.324 174.600 -0.412 0.000 1.193 96 S CA 0.959 58.946 58.200 -0.354 0.000 1.293 96 S CB -0.097 62.989 63.200 -0.190 0.000 1.205 96 S HN 1.131 nan 8.310 nan 0.000 0.550 97 D N 1.306 121.458 120.400 -0.414 0.000 2.919 97 D HA -0.275 4.360 4.640 -0.009 0.000 0.215 97 D C -0.126 176.122 176.300 -0.087 0.000 1.184 97 D CA 0.567 54.482 54.000 -0.141 0.000 0.598 97 D CB -0.916 39.889 40.800 0.007 0.000 1.054 97 D HN 0.447 nan 8.370 nan 0.000 0.406 98 N N -0.074 118.490 118.700 -0.227 0.000 2.813 98 N HA 0.176 4.911 4.740 -0.009 0.000 0.282 98 N C -0.928 174.565 175.510 -0.029 0.000 1.748 98 N CA -0.665 52.341 53.050 -0.072 0.000 0.860 98 N CB -0.250 38.173 38.487 -0.106 0.000 1.204 98 N HN 0.033 nan 8.380 nan 0.000 0.490 99 F N 0.261 120.210 119.950 -0.002 0.000 2.628 99 F HA 0.095 4.612 4.527 -0.018 0.000 0.362 99 F C 1.010 176.821 175.800 0.018 0.000 1.148 99 F CA 0.460 58.496 58.000 0.060 0.000 1.352 99 F CB 0.625 39.721 39.000 0.159 0.000 1.081 99 F HN -0.082 nan 8.300 nan 0.000 0.605 100 V N 4.684 124.739 119.914 0.236 0.000 3.007 100 V HA 0.705 4.820 4.120 -0.009 0.000 0.311 100 V C -1.436 174.752 176.094 0.158 0.000 1.120 100 V CA -0.758 61.566 62.300 0.040 0.000 0.980 100 V CB 2.107 33.878 31.823 -0.086 0.000 1.033 100 V HN 0.547 nan 8.190 nan 0.000 0.429 101 F N 2.775 122.744 119.950 0.032 0.000 2.581 101 F HA 0.915 5.439 4.527 -0.005 0.000 0.311 101 F C 0.041 175.818 175.800 -0.038 0.000 1.113 101 F CA -0.944 57.054 58.000 -0.005 0.000 0.935 101 F CB 1.180 40.183 39.000 0.006 0.000 1.232 101 F HN 0.674 nan 8.300 nan 0.000 0.445 102 G N 0.903 109.783 108.800 0.135 0.000 2.444 102 G HA2 0.472 4.427 3.960 -0.009 0.000 0.268 102 G HA3 0.472 4.427 3.960 -0.009 0.000 0.268 102 G C -0.803 174.041 174.900 -0.092 0.000 1.203 102 G CA -0.271 44.818 45.100 -0.018 0.000 0.835 102 G HN 0.978 nan 8.290 nan 0.000 0.543 103 T N -0.494 113.933 114.554 -0.211 0.000 2.950 103 T HA 0.786 5.131 4.350 -0.009 0.000 0.288 103 T C 0.739 175.118 174.700 -0.536 0.000 1.035 103 T CA 1.129 62.875 62.100 -0.591 0.000 1.028 103 T CB 1.184 69.972 68.868 -0.134 0.000 1.109 103 T HN 2.171 nan 8.240 nan 0.000 0.514 104 G N 1.363 109.763 108.800 -0.666 0.000 2.408 104 G HA2 0.184 4.139 3.960 -0.009 0.000 0.204 104 G HA3 0.184 4.139 3.960 -0.009 0.000 0.204 104 G C 0.462 175.364 174.900 0.003 0.000 1.186 104 G CA 0.392 45.376 45.100 -0.194 0.000 1.139 104 G HN 1.764 nan 8.290 nan 0.000 0.563 105 T N -0.463 114.137 114.554 0.077 0.000 14.048 105 T HA -0.147 4.198 4.350 -0.009 0.000 0.419 105 T C 1.088 175.900 174.700 0.187 0.000 1.441 105 T CA 4.099 66.296 62.100 0.162 0.000 2.336 105 T CB -1.417 67.591 68.868 0.233 0.000 2.765 105 T HN 2.883 nan 8.240 nan 0.000 0.324 106 K N -0.895 119.680 120.400 0.291 0.000 7.365 106 K HA 0.147 4.462 4.320 -0.009 0.000 0.345 106 K C -1.623 175.132 176.600 0.260 0.000 1.642 106 K CA 0.347 56.783 56.287 0.249 0.000 0.971 106 K CB -1.159 31.446 32.500 0.174 0.000 0.984 106 K HN 1.345 nan 8.250 nan 0.000 0.404 107 V N -0.497 119.530 119.914 0.188 0.000 3.174 107 V HA 0.472 4.587 4.120 -0.009 0.000 0.280 107 V C -1.621 174.548 176.094 0.126 0.000 1.554 107 V CA -0.035 62.362 62.300 0.162 0.000 1.016 107 V CB 2.431 34.364 31.823 0.184 0.000 1.197 107 V HN 0.821 nan 8.190 nan 0.000 0.453 108 T N 2.881 117.498 114.554 0.106 0.000 3.141 108 T HA 0.402 4.747 4.350 -0.009 0.000 0.377 108 T C -1.018 173.735 174.700 0.090 0.000 1.258 108 T CA -0.173 61.982 62.100 0.092 0.000 1.263 108 T CB 1.034 69.943 68.868 0.069 0.000 1.066 108 T HN 0.526 nan 8.240 nan 0.000 0.546 109 V N 5.635 125.615 119.914 0.110 0.000 2.350 109 V HA 0.475 4.589 4.120 -0.009 0.000 0.285 109 V C 0.426 176.586 176.094 0.110 0.000 1.014 109 V CA -0.796 61.562 62.300 0.097 0.000 0.831 109 V CB 0.899 32.781 31.823 0.097 0.000 1.000 109 V HN 0.712 nan 8.190 nan 0.000 0.433 110 L N 5.544 126.818 121.223 0.085 0.000 2.341 110 L HA 0.333 4.668 4.340 -0.009 0.000 0.185 110 L C 1.282 178.193 176.870 0.069 0.000 1.091 110 L CA 1.507 56.401 54.840 0.090 0.000 0.899 110 L CB -0.054 42.043 42.059 0.063 0.000 1.357 110 L HN 1.004 nan 8.230 nan 0.000 0.535 111 G N 1.680 110.504 108.800 0.041 0.000 2.392 111 G HA2 -0.207 3.748 3.960 -0.009 0.000 0.290 111 G HA3 -0.207 3.748 3.960 -0.009 0.000 0.290 111 G C -0.309 174.563 174.900 -0.047 0.000 1.032 111 G CA 0.092 45.191 45.100 -0.001 0.000 1.269 111 G HN 0.550 nan 8.290 nan 0.000 0.511 112 Q N -1.107 118.631 119.800 -0.103 0.000 3.100 112 Q HA 0.080 4.414 4.340 -0.009 0.000 0.191 112 Q C -3.098 172.717 176.000 -0.309 0.000 0.971 112 Q CA -0.950 54.653 55.803 -0.334 0.000 1.209 112 Q CB 1.559 30.013 28.738 -0.472 0.000 1.803 112 Q HN 0.272 nan 8.270 nan 0.000 0.586 113 P HA 0.154 nan 4.420 nan 0.000 0.286 113 P C -0.252 177.098 177.300 0.082 0.000 1.321 113 P CA -0.245 62.809 63.100 -0.076 0.000 0.790 113 P CB 0.593 32.261 31.700 -0.054 0.000 0.897 114 K N 2.762 123.428 120.400 0.443 0.000 2.604 114 K HA 0.162 4.477 4.320 -0.009 0.000 0.277 114 K C -0.107 176.698 176.600 0.342 0.000 0.966 114 K CA 0.475 57.087 56.287 0.542 0.000 0.991 114 K CB 0.152 32.841 32.500 0.316 0.000 0.865 114 K HN 0.487 nan 8.250 nan 0.000 0.511 115 A N 2.560 125.595 122.820 0.359 0.000 2.437 115 A HA 0.549 4.864 4.320 -0.009 0.000 0.288 115 A C -1.090 176.690 177.584 0.326 0.000 1.201 115 A CA -0.934 51.270 52.037 0.278 0.000 0.795 115 A CB 1.155 20.304 19.000 0.247 0.000 1.359 115 A HN 0.787 nan 8.150 nan 0.000 0.435 116 N N -0.630 118.232 118.700 0.270 0.000 2.525 116 N HA 0.685 5.420 4.740 -0.009 0.000 0.288 116 N C -3.017 172.647 175.510 0.257 0.000 1.242 116 N CA -1.425 51.789 53.050 0.273 0.000 0.905 116 N CB 1.451 40.046 38.487 0.179 0.000 1.258 116 N HN 0.254 nan 8.380 nan 0.000 0.551 117 P HA 0.264 nan 4.420 nan 0.000 0.301 117 P C -1.000 176.313 177.300 0.021 0.000 1.337 117 P CA -0.313 62.795 63.100 0.014 0.000 0.889 117 P CB 1.378 32.846 31.700 -0.386 0.000 1.050 118 T N 2.789 117.382 114.554 0.065 0.000 2.893 118 T HA 0.425 4.770 4.350 -0.009 0.000 0.324 118 T C -0.356 174.358 174.700 0.024 0.000 1.082 118 T CA -0.578 61.549 62.100 0.046 0.000 0.983 118 T CB -0.229 68.684 68.868 0.075 0.000 1.005 118 T HN 0.182 nan 8.240 nan 0.000 0.475 119 V N 4.860 124.758 119.914 -0.027 0.000 2.743 119 V HA 0.969 5.084 4.120 -0.009 0.000 0.301 119 V C -0.231 175.803 176.094 -0.100 0.000 1.057 119 V CA -0.095 62.165 62.300 -0.066 0.000 1.006 119 V CB 1.544 33.301 31.823 -0.110 0.000 1.024 119 V HN 1.009 nan 8.190 nan 0.000 0.473 120 T N 5.005 119.460 114.554 -0.164 0.000 3.032 120 T HA 0.623 4.968 4.350 -0.009 0.000 0.312 120 T C -0.986 173.325 174.700 -0.648 0.000 1.078 120 T CA -0.508 61.356 62.100 -0.393 0.000 1.028 120 T CB 1.156 69.922 68.868 -0.169 0.000 1.091 120 T HN 1.586 nan 8.240 nan 0.000 0.457 121 L N 2.229 122.942 121.223 -0.850 0.000 2.388 121 L HA 0.933 5.268 4.340 -0.009 0.000 0.264 121 L C -2.034 174.400 176.870 -0.727 0.000 0.998 121 L CA -1.469 53.016 54.840 -0.591 0.000 0.817 121 L CB 1.946 43.820 42.059 -0.308 0.000 1.338 121 L HN 0.787 nan 8.230 nan 0.000 0.414 122 F N 3.100 123.127 119.950 0.129 0.000 2.971 122 F HA 0.377 4.899 4.527 -0.009 0.000 0.373 122 F C -1.964 173.931 175.800 0.158 0.000 1.288 122 F CA -0.980 57.091 58.000 0.118 0.000 1.204 122 F CB 0.634 39.684 39.000 0.083 0.000 1.852 122 F HN 0.353 nan 8.300 nan 0.000 0.624 123 P HA -0.008 nan 4.420 nan 0.000 0.220 123 P C -2.126 175.318 177.300 0.239 0.000 1.148 123 P CA 1.075 64.403 63.100 0.379 0.000 0.803 123 P CB -0.683 31.411 31.700 0.657 0.000 0.782 124 P HA 0.266 nan 4.420 nan 0.000 0.293 124 P C 0.109 177.442 177.300 0.056 0.000 1.303 124 P CA -0.538 62.607 63.100 0.074 0.000 0.972 124 P CB 2.869 34.581 31.700 0.020 0.000 1.377 125 S N -1.080 114.625 115.700 0.008 0.000 3.113 125 S HA 0.225 4.690 4.470 -0.009 0.000 0.265 125 S C 0.128 174.717 174.600 -0.019 0.000 1.079 125 S CA 0.773 58.972 58.200 -0.002 0.000 0.892 125 S CB -0.284 62.913 63.200 -0.006 0.000 0.880 125 S HN 0.571 nan 8.310 nan 0.000 0.444 126 S N 0.934 116.611 115.700 -0.038 0.000 4.083 126 S HA 0.027 4.492 4.470 -0.009 0.000 0.365 126 S C -0.186 174.386 174.600 -0.047 0.000 0.939 126 S CA 0.879 59.048 58.200 -0.051 0.000 0.921 126 S CB -1.404 61.773 63.200 -0.039 0.000 0.723 126 S HN 0.858 nan 8.310 nan 0.000 0.611 127 E N 0.621 120.787 120.200 -0.055 0.000 1.845 127 E HA -0.066 4.279 4.350 -0.009 0.000 0.211 127 E C 1.403 177.974 176.600 -0.048 0.000 1.033 127 E CA 0.539 56.913 56.400 -0.043 0.000 1.310 127 E CB -1.089 28.594 29.700 -0.028 0.000 4.050 127 E HN 0.444 nan 8.360 nan 0.000 0.920 128 E N 2.945 123.114 120.200 -0.053 0.000 2.149 128 E HA -0.235 4.109 4.350 -0.009 0.000 0.215 128 E C 1.959 178.526 176.600 -0.056 0.000 1.055 128 E CA 1.682 58.054 56.400 -0.046 0.000 0.870 128 E CB -0.789 28.877 29.700 -0.056 0.000 0.764 128 E HN 0.368 nan 8.360 nan 0.000 0.463 129 L N 0.458 121.613 121.223 -0.112 0.000 2.044 129 L HA -0.118 4.216 4.340 -0.009 0.000 0.205 129 L C 2.827 179.659 176.870 -0.064 0.000 1.075 129 L CA 1.795 56.559 54.840 -0.126 0.000 0.747 129 L CB -0.704 41.179 42.059 -0.293 0.000 0.903 129 L HN 0.222 nan 8.230 nan 0.000 0.435 130 Q N -0.518 119.248 119.800 -0.056 0.000 2.226 130 Q HA -0.115 4.220 4.340 -0.009 0.000 0.204 130 Q C 2.001 177.993 176.000 -0.013 0.000 0.975 130 Q CA 1.779 57.565 55.803 -0.029 0.000 0.866 130 Q CB -0.134 28.586 28.738 -0.030 0.000 0.915 130 Q HN 0.511 nan 8.270 nan 0.000 0.440 131 A N -0.953 121.859 122.820 -0.014 0.000 2.108 131 A HA 0.175 4.489 4.320 -0.009 0.000 0.206 131 A C 0.756 178.343 177.584 0.004 0.000 1.212 131 A CA 0.916 52.950 52.037 -0.004 0.000 0.843 131 A CB 0.338 19.334 19.000 -0.008 0.000 0.902 131 A HN 0.382 nan 8.150 nan 0.000 0.477 132 N N -2.218 116.487 118.700 0.007 0.000 2.731 132 N HA 0.077 4.812 4.740 -0.009 0.000 0.362 132 N C 0.804 176.336 175.510 0.037 0.000 0.685 132 N CA 0.414 53.476 53.050 0.020 0.000 1.685 132 N CB 0.440 38.937 38.487 0.017 0.000 1.054 132 N HN 0.145 nan 8.380 nan 0.000 1.731 133 K N 0.059 120.483 120.400 0.040 0.000 2.639 133 K HA 0.476 4.791 4.320 -0.009 0.000 0.155 133 K C 0.571 177.233 176.600 0.103 0.000 2.086 133 K CA 0.923 57.259 56.287 0.081 0.000 1.353 133 K CB 0.260 32.806 32.500 0.077 0.000 2.331 133 K HN 0.418 nan 8.250 nan 0.000 0.554 134 A N 0.873 123.733 122.820 0.066 0.000 5.949 134 A HA -0.064 4.250 4.320 -0.009 0.000 0.275 134 A C 0.255 177.905 177.584 0.110 0.000 2.055 134 A CA 2.281 54.366 52.037 0.079 0.000 0.713 134 A CB -2.132 16.924 19.000 0.093 0.000 1.146 134 A HN 1.452 nan 8.150 nan 0.000 0.370 135 T N -2.187 112.452 114.554 0.143 0.000 2.893 135 T HA 0.564 4.909 4.350 -0.009 0.000 0.337 135 T C -1.227 173.588 174.700 0.191 0.000 1.587 135 T CA -0.015 62.166 62.100 0.135 0.000 1.066 135 T CB 0.301 69.222 68.868 0.089 0.000 1.414 135 T HN 1.552 nan 8.240 nan 0.000 0.488 136 L N 2.866 124.176 121.223 0.145 0.000 2.305 136 L HA 0.795 5.130 4.340 -0.009 0.000 0.281 136 L C -0.313 176.781 176.870 0.374 0.000 1.085 136 L CA -0.740 54.282 54.840 0.304 0.000 0.813 136 L CB 1.314 43.470 42.059 0.162 0.000 1.157 136 L HN 0.396 nan 8.230 nan 0.000 0.436 137 V N 1.955 122.173 119.914 0.507 0.000 2.638 137 V HA 0.433 4.548 4.120 -0.009 0.000 0.306 137 V C -0.662 175.705 176.094 0.455 0.000 1.052 137 V CA -0.611 61.972 62.300 0.473 0.000 0.885 137 V CB 2.034 34.066 31.823 0.348 0.000 0.999 137 V HN 0.958 nan 8.190 nan 0.000 0.424 138 c N 6.853 125.753 118.600 0.500 0.000 2.455 138 c HA 0.867 5.431 4.570 -0.009 0.000 0.320 138 c C -1.130 173.073 174.090 0.188 0.000 1.226 138 c CA -0.446 55.998 56.329 0.192 0.000 1.569 138 c CB 0.449 43.011 42.510 0.087 0.000 2.200 138 c HN 0.758 nan 8.230 nan 0.000 0.491 139 L N 8.182 129.465 121.223 0.100 0.000 2.345 139 L HA 0.492 4.827 4.340 -0.009 0.000 0.274 139 L C 0.251 177.177 176.870 0.093 0.000 0.999 139 L CA -0.348 54.576 54.840 0.140 0.000 0.849 139 L CB 1.135 43.316 42.059 0.203 0.000 1.220 139 L HN 0.659 nan 8.230 nan 0.000 0.422 140 I N -0.827 119.811 120.570 0.114 0.000 2.371 140 I HA 0.390 4.554 4.170 -0.009 0.000 0.290 140 I C 0.775 177.009 176.117 0.194 0.000 1.028 140 I CA 0.427 61.793 61.300 0.110 0.000 1.345 140 I CB 1.672 39.690 38.000 0.030 0.000 1.407 140 I HN 0.587 nan 8.210 nan 0.000 0.501 141 S N 4.392 120.193 115.700 0.168 0.000 2.371 141 S HA 0.029 4.494 4.470 -0.009 0.000 0.221 141 S C 0.137 174.857 174.600 0.199 0.000 1.036 141 S CA 1.290 59.585 58.200 0.158 0.000 0.965 141 S CB -0.157 63.117 63.200 0.124 0.000 0.845 141 S HN 0.993 nan 8.310 nan 0.000 0.475 142 D N -2.088 118.481 120.400 0.282 0.000 2.769 142 D HA 0.448 5.083 4.640 -0.009 0.000 0.309 142 D C -1.051 175.569 176.300 0.534 0.000 1.315 142 D CA -0.579 53.625 54.000 0.340 0.000 0.780 142 D CB 0.420 41.279 40.800 0.098 0.000 1.312 142 D HN 0.339 nan 8.370 nan 0.000 0.437 143 F N -3.183 116.800 119.950 0.056 0.000 2.556 143 F HA 0.114 4.636 4.527 -0.008 0.000 0.271 143 F C -0.918 174.956 175.800 0.124 0.000 0.859 143 F CA -1.301 56.733 58.000 0.057 0.000 0.993 143 F CB -0.830 38.123 39.000 -0.078 0.000 1.336 143 F HN 0.538 nan 8.300 nan 0.000 0.672 144 Y N 4.523 124.754 120.300 -0.115 0.000 2.128 144 Y HA -0.000 4.544 4.550 -0.009 0.000 0.284 144 Y C -1.032 174.889 175.900 0.035 0.000 1.154 144 Y CA 2.145 60.197 58.100 -0.078 0.000 1.149 144 Y CB -0.835 37.640 38.460 0.025 0.000 0.976 144 Y HN 0.499 nan 8.280 nan 0.000 0.505 145 P HA -0.060 nan 4.420 nan 0.000 0.214 145 P C 0.303 177.423 177.300 -0.300 0.000 1.163 145 P CA 2.302 65.181 63.100 -0.369 0.000 0.883 145 P CB -0.332 31.380 31.700 0.020 0.000 0.788 146 G N -0.670 108.018 108.800 -0.187 0.000 2.531 146 G HA2 0.085 4.040 3.960 -0.009 0.000 0.283 146 G HA3 0.085 4.040 3.960 -0.009 0.000 0.283 146 G C 0.042 174.840 174.900 -0.171 0.000 1.068 146 G CA -0.213 44.688 45.100 -0.331 0.000 1.273 146 G HN 0.647 nan 8.290 nan 0.000 0.532 147 A N -0.164 122.709 122.820 0.089 0.000 3.044 147 A HA 0.838 5.153 4.320 -0.009 0.000 0.289 147 A C 0.057 177.726 177.584 0.143 0.000 1.236 147 A CA 0.622 52.703 52.037 0.073 0.000 0.871 147 A CB 0.697 19.754 19.000 0.096 0.000 1.424 147 A HN 2.290 nan 8.150 nan 0.000 0.564 148 V N -0.344 119.627 119.914 0.094 0.000 3.130 148 V HA 0.980 5.095 4.120 -0.009 0.000 0.308 148 V C -1.170 174.950 176.094 0.042 0.000 1.413 148 V CA -0.158 62.187 62.300 0.073 0.000 1.053 148 V CB 1.855 33.683 31.823 0.008 0.000 1.075 148 V HN 0.779 nan 8.190 nan 0.000 0.465 149 T N 0.612 115.182 114.554 0.027 0.000 2.932 149 T HA 0.666 5.011 4.350 -0.009 0.000 0.318 149 T C -1.629 173.087 174.700 0.027 0.000 1.265 149 T CA -0.287 61.831 62.100 0.029 0.000 1.036 149 T CB 1.706 70.589 68.868 0.025 0.000 1.209 149 T HN 0.851 nan 8.240 nan 0.000 0.484 150 V N 1.740 121.689 119.914 0.059 0.000 2.656 150 V HA 0.935 5.050 4.120 -0.009 0.000 0.307 150 V C -0.173 176.015 176.094 0.156 0.000 1.051 150 V CA -0.527 61.830 62.300 0.094 0.000 0.893 150 V CB 1.724 33.635 31.823 0.145 0.000 0.999 150 V HN 1.150 nan 8.190 nan 0.000 0.426 151 A N 3.398 126.318 122.820 0.167 0.000 2.437 151 A HA 1.002 5.317 4.320 -0.009 0.000 0.292 151 A C -2.190 175.588 177.584 0.323 0.000 1.173 151 A CA -0.573 51.592 52.037 0.213 0.000 0.785 151 A CB 1.625 20.681 19.000 0.093 0.000 1.351 151 A HN 0.745 nan 8.150 nan 0.000 0.431 152 W N -0.326 120.959 121.300 -0.026 0.000 3.129 152 W HA 0.644 5.299 4.660 -0.009 0.000 0.333 152 W C -0.404 176.089 176.519 -0.043 0.000 1.141 152 W CA -0.308 57.031 57.345 -0.010 0.000 1.224 152 W CB 2.235 31.705 29.460 0.016 0.000 1.393 152 W HN 0.634 nan 8.180 nan 0.000 0.499 153 K N 2.060 122.497 120.400 0.062 0.000 2.397 153 K HA 0.839 5.153 4.320 -0.009 0.000 0.253 153 K C -0.951 175.474 176.600 -0.291 0.000 0.932 153 K CA -0.524 55.718 56.287 -0.075 0.000 0.795 153 K CB 1.633 34.079 32.500 -0.090 0.000 1.159 153 K HN 0.424 nan 8.250 nan 0.000 0.424 154 A N 4.349 126.948 122.820 -0.367 0.000 2.294 154 A HA 0.308 4.623 4.320 -0.009 0.000 0.316 154 A C -0.784 176.621 177.584 -0.298 0.000 1.359 154 A CA -0.101 51.552 52.037 -0.640 0.000 0.956 154 A CB -0.335 18.354 19.000 -0.518 0.000 1.155 154 A HN 0.985 nan 8.150 nan 0.000 0.544 155 D N 2.697 122.948 120.400 -0.248 0.000 4.267 155 D HA -0.026 4.608 4.640 -0.009 0.000 0.190 155 D C 1.360 177.597 176.300 -0.104 0.000 1.151 155 D CA 2.287 56.214 54.000 -0.123 0.000 0.948 155 D CB -0.750 40.008 40.800 -0.070 0.000 0.951 155 D HN 1.881 nan 8.370 nan 0.000 0.510 156 G N 1.883 110.629 108.800 -0.091 0.000 2.353 156 G HA2 -0.321 3.634 3.960 -0.009 0.000 0.258 156 G HA3 -0.321 3.634 3.960 -0.009 0.000 0.258 156 G C 0.526 175.390 174.900 -0.060 0.000 1.013 156 G CA 0.608 45.668 45.100 -0.067 0.000 0.622 156 G HN 1.058 nan 8.290 nan 0.000 0.535 157 S N 2.024 117.682 115.700 -0.070 0.000 2.521 157 S HA 0.665 5.130 4.470 -0.009 0.000 0.295 157 S C -2.603 171.972 174.600 -0.041 0.000 1.098 157 S CA -0.868 57.305 58.200 -0.045 0.000 0.999 157 S CB 2.773 65.953 63.200 -0.032 0.000 1.034 157 S HN 0.297 nan 8.310 nan 0.000 0.483 158 P HA 0.113 nan 4.420 nan 0.000 0.267 158 P C 0.074 177.382 177.300 0.012 0.000 1.205 158 P CA -0.190 62.916 63.100 0.010 0.000 0.765 158 P CB 0.388 32.098 31.700 0.017 0.000 0.828 159 V N 1.511 121.442 119.914 0.028 0.000 3.170 159 V HA 0.604 4.719 4.120 -0.009 0.000 0.309 159 V C -0.085 176.015 176.094 0.010 0.000 1.071 159 V CA -0.361 61.962 62.300 0.039 0.000 1.063 159 V CB 0.940 32.801 31.823 0.063 0.000 1.123 159 V HN 0.365 nan 8.190 nan 0.000 0.464 160 K N 1.007 121.407 120.400 0.001 0.000 2.482 160 K HA 0.727 5.042 4.320 -0.009 0.000 0.257 160 K C 0.047 176.623 176.600 -0.041 0.000 0.969 160 K CA -0.290 55.983 56.287 -0.023 0.000 0.842 160 K CB 1.654 34.146 32.500 -0.013 0.000 1.359 160 K HN 1.941 nan 8.250 nan 0.000 0.441 161 A N 0.145 122.929 122.820 -0.060 0.000 2.791 161 A HA -0.141 4.173 4.320 -0.009 0.000 0.292 161 A C 0.471 178.000 177.584 -0.091 0.000 1.487 161 A CA 1.305 53.301 52.037 -0.068 0.000 0.760 161 A CB -2.043 16.931 19.000 -0.043 0.000 1.031 161 A HN 0.842 nan 8.150 nan 0.000 0.503 162 G N -1.613 107.110 108.800 -0.128 0.000 4.220 162 G HA2 0.642 4.597 3.960 -0.009 0.000 0.256 162 G HA3 0.642 4.597 3.960 -0.009 0.000 0.256 162 G C -0.685 174.055 174.900 -0.267 0.000 1.520 162 G CA 0.681 45.678 45.100 -0.172 0.000 0.608 162 G HN 2.063 nan 8.290 nan 0.000 0.415 163 V N -0.649 119.067 119.914 -0.330 0.000 3.022 163 V HA 0.712 4.827 4.120 -0.009 0.000 0.272 163 V C -2.284 173.527 176.094 -0.471 0.000 1.584 163 V CA -0.710 61.318 62.300 -0.452 0.000 0.974 163 V CB 2.086 33.709 31.823 -0.332 0.000 1.219 163 V HN 0.355 nan 8.190 nan 0.000 0.450 164 E N 3.174 122.998 120.200 -0.627 0.000 2.311 164 E HA 0.691 5.036 4.350 -0.009 0.000 0.281 164 E C -1.418 174.976 176.600 -0.343 0.000 0.905 164 E CA -0.310 55.780 56.400 -0.517 0.000 0.778 164 E CB 2.484 31.841 29.700 -0.572 0.000 1.240 164 E HN 0.912 nan 8.360 nan 0.000 0.410 165 T N 0.459 114.924 114.554 -0.147 0.000 2.868 165 T HA 0.759 5.104 4.350 -0.009 0.000 0.306 165 T C -1.004 173.701 174.700 0.008 0.000 1.224 165 T CA -0.922 61.163 62.100 -0.025 0.000 1.012 165 T CB 1.993 70.873 68.868 0.019 0.000 1.221 165 T HN 0.560 nan 8.240 nan 0.000 0.499 166 T N 0.079 114.662 114.554 0.049 0.000 3.738 166 T HA 0.453 4.798 4.350 -0.009 0.000 0.427 166 T C -1.609 173.136 174.700 0.074 0.000 1.072 166 T CA -1.340 60.792 62.100 0.053 0.000 1.040 166 T CB 0.171 69.060 68.868 0.034 0.000 1.331 166 T HN 1.162 nan 8.240 nan 0.000 0.428 167 K N 2.267 122.717 120.400 0.083 0.000 2.870 167 K HA 0.454 4.769 4.320 -0.009 0.000 0.290 167 K C -3.058 173.608 176.600 0.109 0.000 1.070 167 K CA -0.983 55.359 56.287 0.092 0.000 0.843 167 K CB 0.400 32.958 32.500 0.095 0.000 1.475 167 K HN 0.418 nan 8.250 nan 0.000 0.359 168 P HA 0.104 nan 4.420 nan 0.000 0.210 168 P C 0.082 177.528 177.300 0.242 0.000 1.112 168 P CA 0.858 64.053 63.100 0.159 0.000 0.927 168 P CB 0.549 32.339 31.700 0.150 0.000 0.796 169 S N -2.767 113.050 115.700 0.195 0.000 2.640 169 S HA 0.502 4.967 4.470 -0.009 0.000 0.276 169 S C -0.386 174.257 174.600 0.073 0.000 1.170 169 S CA -0.397 57.883 58.200 0.133 0.000 1.046 169 S CB 1.556 64.833 63.200 0.129 0.000 1.229 169 S HN 0.196 nan 8.310 nan 0.000 0.464 170 K N 0.117 120.529 120.400 0.021 0.000 2.387 170 K HA 0.441 4.756 4.320 -0.009 0.000 0.311 170 K C -0.778 175.792 176.600 -0.049 0.000 1.263 170 K CA 1.053 57.340 56.287 -0.001 0.000 0.836 170 K CB -1.155 31.352 32.500 0.013 0.000 3.405 170 K HN 1.170 nan 8.250 nan 0.000 1.155 171 Q N -0.490 119.287 119.800 -0.038 0.000 0.649 171 Q HA -0.219 4.116 4.340 -0.009 0.000 0.360 171 Q C 0.279 176.248 176.000 -0.051 0.000 1.072 171 Q CA 1.295 57.067 55.803 -0.051 0.000 0.348 171 Q CB -2.006 26.687 28.738 -0.075 0.000 5.452 171 Q HN 0.425 nan 8.270 nan 0.000 0.368 172 S N -0.222 115.446 115.700 -0.052 0.000 2.510 172 S HA 0.118 4.583 4.470 -0.009 0.000 0.230 172 S C 0.142 174.720 174.600 -0.037 0.000 1.066 172 S CA 0.940 59.120 58.200 -0.033 0.000 0.941 172 S CB 0.199 63.385 63.200 -0.023 0.000 0.829 172 S HN 0.552 nan 8.310 nan 0.000 0.530 173 N N 0.435 119.095 118.700 -0.067 0.000 3.866 173 N HA 0.254 4.989 4.740 -0.009 0.000 0.151 173 N C -1.038 174.410 175.510 -0.102 0.000 1.455 173 N CA -0.027 52.969 53.050 -0.089 0.000 1.007 173 N CB -0.454 37.992 38.487 -0.069 0.000 1.739 173 N HN 0.390 nan 8.380 nan 0.000 0.709 174 N N 0.572 119.194 118.700 -0.130 0.000 3.192 174 N HA 0.342 5.077 4.740 -0.009 0.000 0.293 174 N C -0.700 174.737 175.510 -0.122 0.000 1.008 174 N CA -0.226 52.755 53.050 -0.115 0.000 1.375 174 N CB 0.819 39.255 38.487 -0.086 0.000 1.032 174 N HN 0.100 nan 8.380 nan 0.000 1.227 175 K N -0.664 119.628 120.400 -0.179 0.000 2.308 175 K HA 0.463 4.777 4.320 -0.009 0.000 0.268 175 K C -1.919 174.420 176.600 -0.436 0.000 0.992 175 K CA -0.596 55.551 56.287 -0.233 0.000 0.836 175 K CB 1.704 34.091 32.500 -0.188 0.000 1.507 175 K HN -0.007 nan 8.250 nan 0.000 0.394 176 Y N -0.189 119.890 120.300 -0.369 0.000 2.396 176 Y HA 0.663 5.208 4.550 -0.009 0.000 0.332 176 Y C -0.717 174.865 175.900 -0.529 0.000 1.034 176 Y CA -0.748 57.134 58.100 -0.363 0.000 1.057 176 Y CB 2.505 40.744 38.460 -0.368 0.000 1.220 176 Y HN 0.676 nan 8.280 nan 0.000 0.440 177 A N 1.451 124.332 122.820 0.102 0.000 2.597 177 A HA 0.959 5.274 4.320 -0.009 0.000 0.292 177 A C -1.683 176.062 177.584 0.267 0.000 1.057 177 A CA -0.111 52.178 52.037 0.420 0.000 0.674 177 A CB 0.992 20.307 19.000 0.525 0.000 1.278 177 A HN 1.116 nan 8.150 nan 0.000 0.416 178 A N -0.048 122.927 122.820 0.257 0.000 2.507 178 A HA 1.011 5.325 4.320 -0.009 0.000 0.284 178 A C -0.130 177.563 177.584 0.181 0.000 1.281 178 A CA 0.113 52.263 52.037 0.188 0.000 0.744 178 A CB 0.913 20.013 19.000 0.167 0.000 1.332 178 A HN 2.490 nan 8.150 nan 0.000 0.454 179 S N -0.366 115.441 115.700 0.179 0.000 2.547 179 S HA 0.739 5.204 4.470 -0.009 0.000 0.281 179 S C -0.607 174.132 174.600 0.233 0.000 1.118 179 S CA -0.255 58.071 58.200 0.210 0.000 0.947 179 S CB 1.574 64.896 63.200 0.205 0.000 1.053 179 S HN 0.899 nan 8.310 nan 0.000 0.482 180 S N 1.630 117.513 115.700 0.305 0.000 2.651 180 S HA 0.826 5.291 4.470 -0.009 0.000 0.291 180 S C -1.411 173.324 174.600 0.226 0.000 1.141 180 S CA -0.661 57.695 58.200 0.260 0.000 1.027 180 S CB 0.750 64.238 63.200 0.480 0.000 1.043 180 S HN 0.929 nan 8.310 nan 0.000 0.530 181 Y N 0.459 120.610 120.300 -0.249 0.000 2.442 181 Y HA 0.761 5.306 4.550 -0.009 0.000 0.330 181 Y C -2.125 173.427 175.900 -0.581 0.000 1.100 181 Y CA -1.209 56.687 58.100 -0.341 0.000 1.034 181 Y CB 0.395 38.781 38.460 -0.124 0.000 1.285 181 Y HN 0.349 nan 8.280 nan 0.000 0.440 182 L N 3.511 124.362 121.223 -0.620 0.000 2.365 182 L HA 0.520 4.855 4.340 -0.009 0.000 0.273 182 L C 0.741 177.475 176.870 -0.228 0.000 1.000 182 L CA -0.256 54.251 54.840 -0.556 0.000 0.819 182 L CB 2.529 44.111 42.059 -0.796 0.000 1.284 182 L HN 0.904 nan 8.230 nan 0.000 0.418 183 S N 1.885 117.502 115.700 -0.138 0.000 2.496 183 S HA 0.095 4.560 4.470 -0.009 0.000 0.224 183 S C 0.570 175.138 174.600 -0.053 0.000 0.996 183 S CA -0.322 57.861 58.200 -0.029 0.000 0.927 183 S CB -0.167 63.049 63.200 0.027 0.000 0.774 183 S HN 0.379 nan 8.310 nan 0.000 0.524 184 L N 4.399 125.537 121.223 -0.143 0.000 4.145 184 L HA -0.117 4.218 4.340 -0.009 0.000 0.495 184 L C 1.085 177.980 176.870 0.042 0.000 0.860 184 L CA 0.800 55.545 54.840 -0.158 0.000 0.689 184 L CB -2.348 39.437 42.059 -0.457 0.000 1.054 184 L HN 0.495 nan 8.230 nan 0.000 0.935 185 T N 3.436 118.030 114.554 0.066 0.000 2.898 185 T HA 0.359 4.704 4.350 -0.009 0.000 0.301 185 T C -1.229 173.590 174.700 0.198 0.000 1.049 185 T CA -1.168 61.007 62.100 0.125 0.000 1.095 185 T CB 1.232 70.148 68.868 0.079 0.000 0.976 185 T HN 0.446 nan 8.240 nan 0.000 0.539 186 P HA -0.367 nan 4.420 nan 0.000 0.266 186 P C 1.187 178.652 177.300 0.274 0.000 0.796 186 P CA 2.158 65.358 63.100 0.166 0.000 1.064 186 P CB -0.369 31.394 31.700 0.106 0.000 0.853 187 E N -0.953 119.388 120.200 0.234 0.000 2.153 187 E HA -0.193 4.152 4.350 -0.009 0.000 0.194 187 E C 1.981 178.867 176.600 0.477 0.000 0.988 187 E CA 1.317 57.885 56.400 0.280 0.000 0.811 187 E CB -1.111 28.700 29.700 0.184 0.000 0.746 187 E HN 0.300 nan 8.360 nan 0.000 0.466 188 Q N -0.489 119.523 119.800 0.354 0.000 2.170 188 Q HA -0.038 4.297 4.340 -0.009 0.000 0.203 188 Q C 1.176 177.127 176.000 -0.082 0.000 0.976 188 Q CA 1.191 57.058 55.803 0.106 0.000 0.858 188 Q CB -0.452 28.302 28.738 0.026 0.000 0.907 188 Q HN 0.558 nan 8.270 nan 0.000 0.433 189 W N 0.808 122.142 121.300 0.056 0.000 2.111 189 W HA -0.112 4.543 4.660 -0.009 0.000 0.295 189 W C 2.328 179.043 176.519 0.328 0.000 0.951 189 W CA 0.820 58.207 57.345 0.070 0.000 1.182 189 W CB -0.212 29.230 29.460 -0.029 0.000 1.298 189 W HN 0.046 nan 8.180 nan 0.000 0.499 190 K N 0.505 121.491 120.400 0.977 0.000 2.074 190 K HA -0.258 4.057 4.320 -0.009 0.000 0.209 190 K C 1.989 178.853 176.600 0.441 0.000 1.048 190 K CA 2.334 59.005 56.287 0.640 0.000 0.926 190 K CB -1.221 31.443 32.500 0.273 0.000 0.713 190 K HN 0.133 nan 8.250 nan 0.000 0.444 191 S N 0.387 116.314 115.700 0.379 0.000 2.428 191 S HA -0.223 4.242 4.470 -0.009 0.000 0.240 191 S C 1.256 175.980 174.600 0.207 0.000 1.036 191 S CA 1.451 59.798 58.200 0.245 0.000 1.009 191 S CB -0.633 62.679 63.200 0.186 0.000 0.803 191 S HN 0.632 nan 8.310 nan 0.000 0.486 192 H N 1.457 120.685 119.070 0.264 0.000 2.562 192 H HA 0.227 4.778 4.556 -0.008 0.000 0.272 192 H C 1.656 177.026 175.328 0.070 0.000 1.019 192 H CA 0.971 57.126 56.048 0.178 0.000 1.160 192 H CB 0.110 30.002 29.762 0.217 0.000 1.334 192 H HN 0.297 nan 8.280 nan 0.000 0.611 193 R N -1.608 119.010 120.500 0.198 0.000 1.188 193 R HA -0.169 4.166 4.340 -0.009 0.000 0.019 193 R C 0.249 176.648 176.300 0.166 0.000 0.960 193 R CA 1.108 57.275 56.100 0.112 0.000 1.987 193 R CB -1.886 28.416 30.300 0.003 0.000 0.134 193 R HN 0.332 nan 8.270 nan 0.000 0.732 194 S N -0.925 114.842 115.700 0.112 0.000 2.675 194 S HA 0.540 5.004 4.470 -0.009 0.000 0.297 194 S C -2.152 172.437 174.600 -0.018 0.000 1.035 194 S CA -0.690 57.629 58.200 0.200 0.000 0.852 194 S CB 0.864 64.150 63.200 0.143 0.000 1.051 194 S HN 0.261 nan 8.310 nan 0.000 0.451 195 Y N 2.911 123.178 120.300 -0.055 0.000 2.334 195 Y HA 0.522 5.067 4.550 -0.009 0.000 0.336 195 Y C 0.815 176.610 175.900 -0.176 0.000 0.960 195 Y CA -0.235 57.770 58.100 -0.159 0.000 1.164 195 Y CB 1.819 40.064 38.460 -0.358 0.000 1.155 195 Y HN 0.697 nan 8.280 nan 0.000 0.478 196 S N 1.996 117.635 115.700 -0.102 0.000 2.616 196 S HA 0.683 5.148 4.470 -0.009 0.000 0.277 196 S C -0.313 174.080 174.600 -0.345 0.000 1.234 196 S CA -0.904 57.191 58.200 -0.175 0.000 1.028 196 S CB 0.654 63.773 63.200 -0.135 0.000 0.988 196 S HN 0.651 nan 8.310 nan 0.000 0.522 197 c N 1.526 119.812 118.600 -0.523 0.000 2.358 197 c HA 0.700 5.264 4.570 -0.009 0.000 0.342 197 c C 0.032 173.914 174.090 -0.346 0.000 1.234 197 c CA -0.854 55.015 56.329 -0.766 0.000 1.969 197 c CB -0.116 41.677 42.510 -1.195 0.000 2.346 197 c HN 0.973 nan 8.230 nan 0.000 0.525 198 Q N 1.419 121.082 119.800 -0.228 0.000 2.456 198 Q HA 0.490 4.824 4.340 -0.009 0.000 0.252 198 Q C -0.977 174.980 176.000 -0.071 0.000 1.042 198 Q CA -0.239 55.495 55.803 -0.115 0.000 0.766 198 Q CB 0.893 29.595 28.738 -0.060 0.000 1.196 198 Q HN 0.794 nan 8.270 nan 0.000 0.504 199 V N 2.575 122.436 119.914 -0.088 0.000 2.276 199 V HA 0.178 4.293 4.120 -0.009 0.000 0.249 199 V C 0.541 176.607 176.094 -0.046 0.000 1.160 199 V CA -0.568 61.687 62.300 -0.075 0.000 1.042 199 V CB 0.074 31.826 31.823 -0.118 0.000 1.224 199 V HN 0.730 nan 8.190 nan 0.000 0.496 200 T N 3.678 118.219 114.554 -0.023 0.000 2.727 200 T HA 0.235 4.580 4.350 -0.009 0.000 0.295 200 T C -0.287 174.426 174.700 0.022 0.000 0.915 200 T CA -0.274 61.817 62.100 -0.015 0.000 1.066 200 T CB -0.250 68.609 68.868 -0.014 0.000 0.891 200 T HN 0.912 nan 8.240 nan 0.000 0.516 201 H N 4.465 123.479 119.070 -0.094 0.000 2.924 201 H HA 0.236 4.787 4.556 -0.009 0.000 0.333 201 H C -0.371 174.925 175.328 -0.053 0.000 0.979 201 H CA -0.427 55.560 56.048 -0.102 0.000 1.326 201 H CB 1.039 30.667 29.762 -0.223 0.000 1.600 201 H HN 0.812 nan 8.280 nan 0.000 0.520 202 E N 3.775 123.802 120.200 -0.289 0.000 2.246 202 E HA -0.248 4.097 4.350 -0.009 0.000 0.173 202 E C 0.958 177.378 176.600 -0.299 0.000 1.532 202 E CA 1.409 57.621 56.400 -0.312 0.000 0.672 202 E CB -1.496 27.911 29.700 -0.489 0.000 1.078 202 E HN 1.232 nan 8.360 nan 0.000 0.338 203 G N 0.803 109.501 108.800 -0.171 0.000 2.480 203 G HA2 -0.431 3.523 3.960 -0.009 0.000 0.246 203 G HA3 -0.431 3.523 3.960 -0.009 0.000 0.246 203 G C 0.221 175.045 174.900 -0.126 0.000 1.073 203 G CA 1.181 46.210 45.100 -0.119 0.000 0.643 203 G HN 1.377 nan 8.290 nan 0.000 0.525 204 S N 0.200 115.782 115.700 -0.197 0.000 2.475 204 S HA 0.612 5.077 4.470 -0.009 0.000 0.281 204 S C -0.104 174.424 174.600 -0.120 0.000 1.198 204 S CA 0.690 58.806 58.200 -0.141 0.000 1.063 204 S CB 2.040 65.164 63.200 -0.128 0.000 0.972 204 S HN 1.148 nan 8.310 nan 0.000 0.486 205 T N 2.479 116.989 114.554 -0.072 0.000 2.837 205 T HA 0.584 4.928 4.350 -0.009 0.000 0.285 205 T C -0.185 174.487 174.700 -0.047 0.000 0.984 205 T CA -0.357 61.711 62.100 -0.054 0.000 1.049 205 T CB 0.333 69.173 68.868 -0.047 0.000 0.947 205 T HN 1.285 nan 8.240 nan 0.000 0.472 206 V N 2.400 122.286 119.914 -0.048 0.000 3.074 206 V HA 1.045 5.160 4.120 -0.009 0.000 0.314 206 V C -1.262 174.786 176.094 -0.077 0.000 1.117 206 V CA -0.931 61.337 62.300 -0.053 0.000 1.014 206 V CB 1.770 33.571 31.823 -0.037 0.000 1.057 206 V HN 1.216 nan 8.190 nan 0.000 0.438 207 E N 0.962 121.111 120.200 -0.085 0.000 2.500 207 E HA 0.460 4.804 4.350 -0.009 0.000 0.288 207 E C -2.083 174.449 176.600 -0.114 0.000 1.147 207 E CA -1.036 55.293 56.400 -0.117 0.000 0.916 207 E CB 1.322 30.955 29.700 -0.111 0.000 1.181 207 E HN 0.764 nan 8.360 nan 0.000 0.433 208 K N 1.961 122.269 120.400 -0.153 0.000 2.507 208 K HA 0.456 4.770 4.320 -0.009 0.000 0.252 208 K C -1.054 175.457 176.600 -0.148 0.000 0.943 208 K CA -0.972 55.234 56.287 -0.135 0.000 0.808 208 K CB 2.219 34.629 32.500 -0.151 0.000 1.142 208 K HN 0.616 nan 8.250 nan 0.000 0.426 209 T N 0.686 115.187 114.554 -0.088 0.000 2.909 209 T HA 0.485 4.830 4.350 -0.009 0.000 0.286 209 T C -0.632 174.071 174.700 0.005 0.000 1.002 209 T CA -0.459 61.610 62.100 -0.051 0.000 1.074 209 T CB 0.865 69.712 68.868 -0.035 0.000 0.984 209 T HN 0.248 nan 8.240 nan 0.000 0.495 210 V N 3.381 123.349 119.914 0.089 0.000 2.808 210 V HA 0.786 4.901 4.120 -0.009 0.000 0.308 210 V C 0.332 176.662 176.094 0.394 0.000 1.099 210 V CA -0.066 62.340 62.300 0.176 0.000 0.920 210 V CB 1.367 33.282 31.823 0.155 0.000 1.014 210 V HN 1.220 nan 8.190 nan 0.000 0.425 211 A N 5.670 128.663 122.820 0.289 0.000 2.218 211 A HA 0.727 5.042 4.320 -0.009 0.000 0.198 211 A C -2.317 175.346 177.584 0.130 0.000 1.857 211 A CA -0.044 52.169 52.037 0.293 0.000 1.620 211 A CB -0.038 19.079 19.000 0.194 0.000 1.424 211 A HN 0.622 nan 8.150 nan 0.000 0.562 212 P HA 0.294 nan 4.420 nan 0.000 0.258 212 P C -0.556 176.753 177.300 0.015 0.000 1.647 212 P CA 0.389 63.496 63.100 0.013 0.000 1.099 212 P CB 1.090 32.799 31.700 0.016 0.000 1.604 213 T N 0.581 115.136 114.554 0.002 0.000 2.969 213 T HA 0.044 4.389 4.350 -0.009 0.000 0.250 213 T C 0.848 175.546 174.700 -0.003 0.000 1.021 213 T CA 0.502 62.611 62.100 0.015 0.000 1.003 213 T CB -0.019 68.872 68.868 0.038 0.000 1.040 213 T HN 0.504 nan 8.240 nan 0.000 0.492 214 E N -0.124 120.055 120.200 -0.036 0.000 3.213 214 E HA -0.301 4.044 4.350 -0.009 0.000 0.374 214 E C -0.190 176.391 176.600 -0.031 0.000 1.500 214 E CA 1.652 58.023 56.400 -0.048 0.000 1.497 214 E CB -1.560 28.121 29.700 -0.033 0.000 1.692 214 E HN 0.660 nan 8.360 nan 0.000 0.494 215 C N 2.404 121.694 119.300 -0.017 0.000 2.322 215 C HA 0.714 5.169 4.460 -0.009 0.000 0.343 215 C C 0.669 175.668 174.990 0.015 0.000 1.190 215 C CA 0.110 59.126 59.018 -0.004 0.000 1.704 215 C CB -0.720 27.015 27.740 -0.007 0.000 2.293 215 C HN 0.695 nan 8.230 nan 0.000 0.523 216 S N 0.000 115.721 115.700 0.034 0.000 2.498 216 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 216 S CA 0.000 58.236 58.200 0.059 0.000 1.107 216 S CB 0.000 63.230 63.200 0.050 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517