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 3en0_1_A DATA FIRST_RESID 4 DATA SEQUENCE SSQPAILIIG GAEDKVHGRE ILQTFWSRSG GNDAIIGIIP SASREPLLIG DATA SEQUENCE ERYQTIFSDM GVKELKVLDI RDRAQGDDSG YRLFVEQCTG IFMTGGDQLR DATA SEQUENCE LCGLLADTPL MDRIRQRVHN GEISLAGTSA GAAVMGHHMI AGGSSGEWPN DATA SEQUENCE RALVDMAVGL GIVPEIVVDQ HFHNRNRMAR LLSAISTHPE LLGLGIDEDT DATA SEQUENCE CAMFERDGSV KVIGQGTVSF VDARDMSYTN AALVGANAPL SLHNLRLNIL DATA SEQUENCE VHGEVYHQVK QRAFPR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.593 174.600 -0.011 0.000 1.055 4 S CA 0.000 58.208 58.200 0.012 0.000 1.107 4 S CB 0.000 63.210 63.200 0.017 0.000 0.593 5 S N 0.821 116.499 115.700 -0.036 0.000 2.937 5 S HA 0.362 4.833 4.470 0.001 0.000 0.252 5 S C 0.026 174.584 174.600 -0.070 0.000 1.022 5 S CA -0.291 57.862 58.200 -0.078 0.000 1.079 5 S CB 0.140 63.270 63.200 -0.116 0.000 1.035 5 S HN 0.521 nan 8.310 nan 0.000 0.594 6 Q N 2.265 122.042 119.800 -0.037 0.000 2.313 6 Q HA 0.293 4.634 4.340 0.001 0.000 0.266 6 Q C -2.562 173.426 176.000 -0.019 0.000 0.989 6 Q CA -1.805 53.982 55.803 -0.026 0.000 0.890 6 Q CB 0.387 29.120 28.738 -0.008 0.000 1.200 6 Q HN 0.155 nan 8.270 nan 0.000 0.396 7 P HA -0.005 nan 4.420 nan 0.000 0.265 7 P C -1.483 175.838 177.300 0.035 0.000 1.187 7 P CA 0.387 63.483 63.100 -0.007 0.000 0.766 7 P CB 0.799 32.494 31.700 -0.009 0.000 0.820 8 A N 2.873 125.733 122.820 0.066 0.000 2.588 8 A HA 0.740 5.061 4.320 0.001 0.000 0.290 8 A C -1.384 176.282 177.584 0.138 0.000 1.136 8 A CA -0.599 51.504 52.037 0.110 0.000 0.681 8 A CB 0.980 20.052 19.000 0.120 0.000 1.282 8 A HN 0.393 nan 8.150 nan 0.000 0.421 9 I N 0.702 121.370 120.570 0.164 0.000 2.382 9 I HA 0.357 4.527 4.170 0.001 0.000 0.286 9 I C -1.360 174.861 176.117 0.174 0.000 1.002 9 I CA -0.426 60.951 61.300 0.128 0.000 1.135 9 I CB 1.483 39.513 38.000 0.050 0.000 1.288 9 I HN 0.367 nan 8.210 nan 0.000 0.448 10 L N 7.852 129.154 121.223 0.131 0.000 2.280 10 L HA 0.477 4.818 4.340 0.001 0.000 0.287 10 L C -0.237 176.652 176.870 0.032 0.000 1.023 10 L CA -0.003 54.917 54.840 0.133 0.000 0.819 10 L CB 1.005 43.170 42.059 0.176 0.000 1.212 10 L HN 0.424 nan 8.230 nan 0.000 0.420 11 I N 5.217 125.828 120.570 0.069 0.000 2.328 11 I HA 0.388 4.559 4.170 0.001 0.000 0.287 11 I C -0.389 175.729 176.117 0.001 0.000 1.012 11 I CA -0.291 61.005 61.300 -0.006 0.000 1.195 11 I CB 0.775 38.779 38.000 0.006 0.000 1.350 11 I HN 0.439 nan 8.210 nan 0.000 0.464 12 I N 4.610 125.155 120.570 -0.043 0.000 2.404 12 I HA 0.313 4.483 4.170 0.001 0.000 0.293 12 I C 1.318 177.405 176.117 -0.050 0.000 0.992 12 I CA -0.334 60.958 61.300 -0.014 0.000 1.149 12 I CB 1.932 39.940 38.000 0.013 0.000 1.315 12 I HN 0.652 nan 8.210 nan 0.000 0.446 13 G N 3.882 112.650 108.800 -0.053 0.000 3.061 13 G HA2 0.426 4.386 3.960 0.001 0.000 0.208 13 G HA3 0.426 4.386 3.960 0.001 0.000 0.208 13 G C 0.698 175.409 174.900 -0.315 0.000 1.175 13 G CA 0.420 45.452 45.100 -0.114 0.000 0.812 13 G HN 1.082 nan 8.290 nan 0.000 0.523 14 G N -1.919 106.735 108.800 -0.244 0.000 2.699 14 G HA2 0.379 4.340 3.960 0.001 0.000 0.686 14 G HA3 0.379 4.340 3.960 0.001 0.000 0.686 14 G C 0.542 175.318 174.900 -0.206 0.000 1.301 14 G CA 0.401 45.298 45.100 -0.338 0.000 0.816 14 G HN 1.879 nan 8.290 nan 0.000 0.595 15 A N -0.687 122.131 122.820 -0.003 0.000 2.704 15 A HA 0.052 4.372 4.320 0.001 0.000 0.299 15 A C 1.063 178.679 177.584 0.053 0.000 1.507 15 A CA 2.745 54.821 52.037 0.066 0.000 0.776 15 A CB -1.536 17.520 19.000 0.094 0.000 1.027 15 A HN 2.415 nan 8.150 nan 0.000 0.475 16 E N 0.414 120.662 120.200 0.080 0.000 2.392 16 E HA 0.304 4.655 4.350 0.001 0.000 0.259 16 E C -0.100 176.545 176.600 0.075 0.000 1.108 16 E CA -0.150 56.306 56.400 0.093 0.000 0.916 16 E CB 0.424 30.211 29.700 0.144 0.000 0.989 16 E HN 0.472 nan 8.360 nan 0.000 0.432 17 D N 1.228 121.672 120.400 0.073 0.000 2.412 17 D HA -0.018 4.622 4.640 0.001 0.000 0.257 17 D C -0.152 176.146 176.300 -0.003 0.000 1.217 17 D CA 0.316 54.346 54.000 0.050 0.000 0.897 17 D CB 0.426 41.278 40.800 0.086 0.000 1.132 17 D HN 0.382 nan 8.370 nan 0.000 0.493 18 K N 2.339 122.696 120.400 -0.072 0.000 2.387 18 K HA 0.158 4.479 4.320 0.001 0.000 0.203 18 K C 0.662 177.146 176.600 -0.193 0.000 1.030 18 K CA -0.134 56.059 56.287 -0.156 0.000 1.099 18 K CB 1.120 33.489 32.500 -0.218 0.000 0.863 18 K HN 0.236 nan 8.250 nan 0.000 0.529 19 V N -0.763 119.023 119.914 -0.214 0.000 3.137 19 V HA 0.073 4.194 4.120 0.001 0.000 0.236 19 V C 1.024 176.900 176.094 -0.362 0.000 1.260 19 V CA 0.583 62.673 62.300 -0.349 0.000 1.244 19 V CB 0.071 31.565 31.823 -0.548 0.000 1.016 19 V HN 0.156 nan 8.190 nan 0.000 0.477 20 H N 0.354 119.398 119.070 -0.044 0.000 4.026 20 H HA 0.399 4.956 4.556 0.001 0.000 0.141 20 H C 2.052 177.358 175.328 -0.036 0.000 1.513 20 H CA 0.782 56.809 56.048 -0.036 0.000 1.514 20 H CB -0.555 29.192 29.762 -0.025 0.000 1.208 20 H HN 0.216 nan 8.280 nan 0.000 0.549 21 G N -0.247 108.633 108.800 0.134 0.000 2.471 21 G HA2 -0.169 3.792 3.960 0.001 0.000 0.219 21 G HA3 -0.169 3.792 3.960 0.001 0.000 0.219 21 G C 0.077 175.000 174.900 0.038 0.000 1.125 21 G CA 0.323 45.458 45.100 0.057 0.000 0.775 21 G HN 0.417 nan 8.290 nan 0.000 0.548 22 R N 0.153 120.681 120.500 0.047 0.000 3.322 22 R HA -0.223 4.118 4.340 0.001 0.000 0.253 22 R C 1.628 177.982 176.300 0.091 0.000 0.987 22 R CA 0.853 56.979 56.100 0.044 0.000 0.666 22 R CB -1.867 28.425 30.300 -0.014 0.000 1.072 22 R HN 0.847 nan 8.270 nan 0.000 0.447 23 E N 0.473 120.736 120.200 0.104 0.000 2.077 23 E HA -0.204 4.146 4.350 0.001 0.000 0.193 23 E C 1.589 178.304 176.600 0.191 0.000 0.989 23 E CA 1.460 57.941 56.400 0.135 0.000 0.800 23 E CB -0.170 29.603 29.700 0.122 0.000 0.746 23 E HN 0.621 nan 8.360 nan 0.000 0.452 24 I N 1.133 121.821 120.570 0.197 0.000 2.179 24 I HA -0.257 3.913 4.170 0.001 0.000 0.242 24 I C 2.629 178.939 176.117 0.322 0.000 1.088 24 I CA 1.090 62.534 61.300 0.241 0.000 1.357 24 I CB -0.233 37.895 38.000 0.214 0.000 1.051 24 I HN 0.131 nan 8.210 nan 0.000 0.409 25 L N -0.077 121.334 121.223 0.312 0.000 2.083 25 L HA -0.214 4.127 4.340 0.001 0.000 0.209 25 L C 2.705 179.883 176.870 0.513 0.000 1.083 25 L CA 1.141 56.245 54.840 0.440 0.000 0.752 25 L CB -0.666 41.547 42.059 0.256 0.000 0.899 25 L HN 0.339 nan 8.230 nan 0.000 0.433 26 Q N -0.445 119.552 119.800 0.328 0.000 2.124 26 Q HA -0.158 4.183 4.340 0.001 0.000 0.202 26 Q C 2.219 178.481 176.000 0.436 0.000 0.977 26 Q CA 1.976 57.969 55.803 0.318 0.000 0.850 26 Q CB -0.382 28.451 28.738 0.159 0.000 0.901 26 Q HN 0.527 nan 8.270 nan 0.000 0.429 27 T N 1.187 115.956 114.554 0.358 0.000 2.777 27 T HA -0.131 4.219 4.350 0.001 0.000 0.266 27 T C 1.458 176.349 174.700 0.319 0.000 1.040 27 T CA 1.081 63.365 62.100 0.306 0.000 1.141 27 T CB -0.414 68.609 68.868 0.257 0.000 0.868 27 T HN 0.260 nan 8.240 nan 0.000 0.444 28 F N 0.674 120.784 119.950 0.267 0.000 2.134 28 F HA -0.086 4.441 4.527 0.001 0.000 0.299 28 F C 2.103 178.007 175.800 0.174 0.000 1.097 28 F CA 0.925 59.056 58.000 0.218 0.000 1.264 28 F CB -0.624 38.553 39.000 0.296 0.000 1.001 28 F HN 0.287 nan 8.300 nan 0.000 0.479 29 W N 1.147 122.401 121.300 -0.077 0.000 2.335 29 W HA -0.223 4.438 4.660 0.001 0.000 0.311 29 W C 2.528 178.932 176.519 -0.191 0.000 1.213 29 W CA 2.598 59.818 57.345 -0.208 0.000 1.274 29 W CB -0.796 28.718 29.460 0.090 0.000 1.148 29 W HN -0.030 nan 8.180 nan 0.000 0.498 30 S N 0.576 116.286 115.700 0.017 0.000 2.359 30 S HA -0.189 4.282 4.470 0.001 0.000 0.224 30 S C 1.672 176.109 174.600 -0.271 0.000 1.035 30 S CA 1.419 59.483 58.200 -0.227 0.000 1.018 30 S CB -0.383 62.870 63.200 0.088 0.000 0.876 30 S HN 0.186 nan 8.310 nan 0.000 0.448 31 R N 1.326 121.722 120.500 -0.174 0.000 2.316 31 R HA 0.236 4.576 4.340 0.001 0.000 0.202 31 R C 1.505 177.639 176.300 -0.276 0.000 1.029 31 R CA 0.299 56.302 56.100 -0.162 0.000 1.018 31 R CB -0.928 29.343 30.300 -0.048 0.000 0.888 31 R HN 0.257 nan 8.270 nan 0.000 0.471 32 S N -0.752 114.669 115.700 -0.464 0.000 2.556 32 S HA 0.240 4.710 4.470 0.001 0.000 0.216 32 S C 1.119 175.460 174.600 -0.432 0.000 0.970 32 S CA 0.540 58.438 58.200 -0.504 0.000 0.912 32 S CB 0.842 63.569 63.200 -0.788 0.000 0.790 32 S HN 0.580 nan 8.310 nan 0.000 0.504 33 G N 0.725 109.258 108.800 -0.445 0.000 2.184 33 G HA2 0.019 3.980 3.960 0.001 0.000 0.206 33 G HA3 0.019 3.980 3.960 0.001 0.000 0.206 33 G C 0.756 175.315 174.900 -0.568 0.000 0.995 33 G CA 0.020 44.880 45.100 -0.399 0.000 0.651 33 G HN 1.069 nan 8.290 nan 0.000 0.511 34 G N 0.726 108.919 108.800 -1.011 0.000 2.591 34 G HA2 -0.440 3.520 3.960 0.001 0.000 0.298 34 G HA3 -0.440 3.520 3.960 0.001 0.000 0.298 34 G C 1.014 175.382 174.900 -0.887 0.000 1.195 34 G CA 0.923 44.952 45.100 -1.785 0.000 0.989 34 G HN 0.971 nan 8.290 nan 0.000 0.551 35 N N 1.412 119.926 118.700 -0.310 0.000 2.430 35 N HA -0.092 4.649 4.740 0.001 0.000 0.186 35 N C 1.025 176.507 175.510 -0.046 0.000 1.032 35 N CA 1.461 54.531 53.050 0.033 0.000 0.893 35 N CB -0.159 38.398 38.487 0.116 0.000 0.957 35 N HN 0.516 nan 8.380 nan 0.000 0.442 36 D N 0.254 120.562 120.400 -0.153 0.000 2.339 36 D HA 0.081 4.722 4.640 0.001 0.000 0.217 36 D C 0.362 176.571 176.300 -0.151 0.000 1.050 36 D CA -0.017 53.909 54.000 -0.124 0.000 0.856 36 D CB 0.219 40.942 40.800 -0.128 0.000 0.922 36 D HN 0.117 nan 8.370 nan 0.000 0.518 37 A N 0.936 123.628 122.820 -0.214 0.000 2.498 37 A HA 0.305 4.625 4.320 0.001 0.000 0.239 37 A C 0.273 177.795 177.584 -0.103 0.000 1.068 37 A CA 0.130 52.032 52.037 -0.225 0.000 0.766 37 A CB 0.153 18.951 19.000 -0.338 0.000 1.003 37 A HN 0.154 nan 8.150 nan 0.000 0.497 38 I N 3.356 123.859 120.570 -0.111 0.000 2.405 38 I HA 0.303 4.474 4.170 0.001 0.000 0.280 38 I C -0.781 175.334 176.117 -0.003 0.000 1.027 38 I CA 0.123 61.398 61.300 -0.041 0.000 1.161 38 I CB 0.846 38.761 38.000 -0.142 0.000 1.300 38 I HN 0.468 nan 8.210 nan 0.000 0.463 39 I N 4.901 125.567 120.570 0.161 0.000 2.378 39 I HA 0.477 4.648 4.170 0.001 0.000 0.291 39 I C 0.616 176.970 176.117 0.395 0.000 0.992 39 I CA -0.438 60.977 61.300 0.191 0.000 1.154 39 I CB 1.959 39.978 38.000 0.032 0.000 1.315 39 I HN 0.538 nan 8.210 nan 0.000 0.448 40 G N 6.924 115.987 108.800 0.438 0.000 2.343 40 G HA2 0.711 4.671 3.960 0.001 0.000 0.319 40 G HA3 0.711 4.671 3.960 0.001 0.000 0.319 40 G C -0.703 174.308 174.900 0.185 0.000 1.126 40 G CA -0.413 44.882 45.100 0.325 0.000 0.889 40 G HN 0.485 nan 8.290 nan 0.000 0.457 41 I N 2.165 122.793 120.570 0.096 0.000 2.362 41 I HA 0.321 4.492 4.170 0.001 0.000 0.289 41 I C -0.312 175.821 176.117 0.027 0.000 0.994 41 I CA -0.521 60.856 61.300 0.128 0.000 1.158 41 I CB 1.966 40.067 38.000 0.168 0.000 1.315 41 I HN 0.222 nan 8.210 nan 0.000 0.451 42 I N 8.871 129.453 120.570 0.021 0.000 2.330 42 I HA 0.272 4.442 4.170 0.001 0.000 0.286 42 I C -1.755 174.360 176.117 -0.004 0.000 1.025 42 I CA -1.351 59.931 61.300 -0.030 0.000 1.197 42 I CB 1.424 39.391 38.000 -0.055 0.000 1.358 42 I HN 0.400 nan 8.210 nan 0.000 0.467 43 P HA 0.140 nan 4.420 nan 0.000 0.266 43 P C 0.781 178.095 177.300 0.023 0.000 1.381 43 P CA 0.054 63.178 63.100 0.040 0.000 0.940 43 P CB 0.525 32.261 31.700 0.061 0.000 1.435 44 S N 0.785 116.488 115.700 0.004 0.000 2.442 44 S HA -0.092 4.378 4.470 0.001 0.000 0.236 44 S C 2.041 176.642 174.600 0.003 0.000 1.007 44 S CA 1.208 59.411 58.200 0.006 0.000 0.965 44 S CB -0.655 62.545 63.200 0.000 0.000 0.773 44 S HN 0.271 nan 8.310 nan 0.000 0.504 45 A N 0.899 123.717 122.820 -0.003 0.000 2.019 45 A HA 0.040 4.361 4.320 0.001 0.000 0.219 45 A C 1.437 179.027 177.584 0.011 0.000 1.164 45 A CA 0.843 52.878 52.037 -0.003 0.000 0.644 45 A CB -0.266 18.728 19.000 -0.011 0.000 0.805 45 A HN 0.397 nan 8.150 nan 0.000 0.449 46 S N -1.306 114.408 115.700 0.023 0.000 2.585 46 S HA 0.425 4.896 4.470 0.001 0.000 0.277 46 S C 0.888 175.502 174.600 0.024 0.000 1.241 46 S CA -0.742 57.476 58.200 0.031 0.000 1.041 46 S CB 0.569 63.800 63.200 0.052 0.000 0.987 46 S HN 0.354 nan 8.310 nan 0.000 0.512 47 R N 1.972 122.484 120.500 0.020 0.000 2.317 47 R HA 0.199 4.540 4.340 0.001 0.000 0.208 47 R C -0.271 176.039 176.300 0.018 0.000 0.914 47 R CA 0.331 56.441 56.100 0.016 0.000 1.060 47 R CB -0.024 30.282 30.300 0.009 0.000 1.015 47 R HN 0.682 nan 8.270 nan 0.000 0.498 48 E N 0.810 121.024 120.200 0.024 0.000 3.786 48 E HA 0.140 4.491 4.350 0.001 0.000 0.215 48 E C -1.877 174.743 176.600 0.034 0.000 1.188 48 E CA -1.422 54.993 56.400 0.024 0.000 1.248 48 E CB 1.223 30.936 29.700 0.021 0.000 1.260 48 E HN 0.018 nan 8.360 nan 0.000 0.426 49 P HA -0.175 nan 4.420 nan 0.000 0.217 49 P C 1.616 178.944 177.300 0.046 0.000 1.150 49 P CA 0.836 63.962 63.100 0.044 0.000 0.832 49 P CB 0.171 31.894 31.700 0.038 0.000 0.787 50 L N -1.975 119.269 121.223 0.035 0.000 2.056 50 L HA -0.083 4.257 4.340 0.001 0.000 0.207 50 L C 2.273 179.160 176.870 0.028 0.000 1.078 50 L CA 1.820 56.678 54.840 0.030 0.000 0.749 50 L CB -2.064 40.008 42.059 0.023 0.000 0.901 50 L HN -0.237 nan 8.230 nan 0.000 0.433 51 L N -0.200 121.037 121.223 0.023 0.000 2.027 51 L HA -0.084 4.257 4.340 0.001 0.000 0.206 51 L C 2.605 179.486 176.870 0.017 0.000 1.074 51 L CA 1.918 56.764 54.840 0.011 0.000 0.745 51 L CB -0.783 41.279 42.059 0.004 0.000 0.898 51 L HN 0.297 nan 8.230 nan 0.000 0.433 52 I N -0.527 120.074 120.570 0.051 0.000 2.252 52 I HA -0.183 3.987 4.170 0.001 0.000 0.245 52 I C 2.361 178.583 176.117 0.176 0.000 1.102 52 I CA 1.375 62.738 61.300 0.105 0.000 1.385 52 I CB -0.394 37.697 38.000 0.153 0.000 1.064 52 I HN 0.290 nan 8.210 nan 0.000 0.414 53 G N -0.116 108.766 108.800 0.137 0.000 2.440 53 G HA2 -0.259 3.702 3.960 0.001 0.000 0.218 53 G HA3 -0.259 3.702 3.960 0.001 0.000 0.218 53 G C 1.486 176.447 174.900 0.102 0.000 1.154 53 G CA 0.794 45.976 45.100 0.137 0.000 0.767 53 G HN 0.454 nan 8.290 nan 0.000 0.552 54 E N -0.263 119.966 120.200 0.048 0.000 2.106 54 E HA -0.072 4.279 4.350 0.001 0.000 0.192 54 E C 2.474 179.055 176.600 -0.032 0.000 0.984 54 E CA 0.576 56.984 56.400 0.013 0.000 0.806 54 E CB -0.083 29.615 29.700 -0.003 0.000 0.750 54 E HN 0.406 nan 8.360 nan 0.000 0.458 55 R N 0.231 120.687 120.500 -0.072 0.000 2.080 55 R HA -0.215 4.125 4.340 0.001 0.000 0.236 55 R C 1.984 178.084 176.300 -0.334 0.000 1.137 55 R CA 1.719 57.687 56.100 -0.221 0.000 0.943 55 R CB -0.334 29.782 30.300 -0.308 0.000 0.846 55 R HN 0.180 nan 8.270 nan 0.000 0.431 56 Y N 0.709 120.900 120.300 -0.182 0.000 2.242 56 Y HA -0.196 4.355 4.550 0.001 0.000 0.291 56 Y C 2.633 178.400 175.900 -0.221 0.000 1.137 56 Y CA 1.764 59.655 58.100 -0.348 0.000 1.181 56 Y CB -0.490 37.787 38.460 -0.306 0.000 0.989 56 Y HN 0.319 nan 8.280 nan 0.000 0.527 57 Q N -0.212 119.651 119.800 0.104 0.000 2.077 57 Q HA -0.225 4.116 4.340 0.001 0.000 0.206 57 Q C 1.976 178.001 176.000 0.041 0.000 0.989 57 Q CA 2.591 58.470 55.803 0.126 0.000 0.853 57 Q CB -0.212 28.578 28.738 0.086 0.000 0.907 57 Q HN 0.391 nan 8.270 nan 0.000 0.418 58 T N 0.652 115.173 114.554 -0.055 0.000 2.821 58 T HA -0.061 4.289 4.350 0.001 0.000 0.267 58 T C 1.722 176.346 174.700 -0.127 0.000 1.046 58 T CA 1.148 63.201 62.100 -0.077 0.000 1.139 58 T CB -0.124 68.681 68.868 -0.105 0.000 0.871 58 T HN 0.262 nan 8.240 nan 0.000 0.454 59 I N 0.336 120.753 120.570 -0.256 0.000 2.142 59 I HA -0.150 4.020 4.170 0.001 0.000 0.240 59 I C 1.924 177.882 176.117 -0.265 0.000 1.078 59 I CA 1.487 62.569 61.300 -0.365 0.000 1.343 59 I CB -0.350 37.278 38.000 -0.619 0.000 1.046 59 I HN 0.179 nan 8.210 nan 0.000 0.405 60 F N 0.952 120.909 119.950 0.012 0.000 2.259 60 F HA -0.157 4.371 4.527 0.001 0.000 0.298 60 F C 2.933 178.775 175.800 0.069 0.000 1.088 60 F CA 1.205 59.250 58.000 0.075 0.000 1.358 60 F CB -1.249 37.859 39.000 0.181 0.000 1.040 60 F HN 0.133 nan 8.300 nan 0.000 0.505 61 S N -0.463 115.351 115.700 0.190 0.000 2.383 61 S HA -0.168 4.303 4.470 0.001 0.000 0.227 61 S C 1.667 176.305 174.600 0.064 0.000 1.026 61 S CA 1.408 59.686 58.200 0.130 0.000 0.981 61 S CB -0.557 62.695 63.200 0.086 0.000 0.818 61 S HN 0.263 nan 8.310 nan 0.000 0.472 62 D N 1.581 121.981 120.400 -0.000 0.000 2.178 62 D HA 0.037 4.678 4.640 0.001 0.000 0.202 62 D C 1.913 178.160 176.300 -0.087 0.000 0.974 62 D CA 1.057 55.028 54.000 -0.048 0.000 0.841 62 D CB -0.363 40.383 40.800 -0.089 0.000 0.953 62 D HN 0.461 nan 8.370 nan 0.000 0.478 63 M N -0.339 119.177 119.600 -0.140 0.000 2.296 63 M HA 0.041 4.521 4.480 0.001 0.000 0.265 63 M C 0.590 176.803 176.300 -0.146 0.000 1.064 63 M CA 1.011 56.087 55.300 -0.373 0.000 1.109 63 M CB 0.101 32.220 32.600 -0.801 0.000 1.396 63 M HN 0.042 nan 8.290 nan 0.000 0.430 64 G N 1.254 110.128 108.800 0.123 0.000 3.383 64 G HA2 0.059 4.019 3.960 0.001 0.000 0.685 64 G HA3 0.059 4.019 3.960 0.001 0.000 0.685 64 G C -0.779 174.394 174.900 0.455 0.000 1.104 64 G CA -0.367 44.884 45.100 0.252 0.000 0.957 64 G HN 0.528 nan 8.290 nan 0.000 0.461 65 V N 0.014 120.107 119.914 0.298 0.000 3.167 65 V HA 0.824 4.945 4.120 0.001 0.000 0.310 65 V C 1.356 177.526 176.094 0.128 0.000 1.207 65 V CA -0.073 62.363 62.300 0.227 0.000 1.059 65 V CB 1.924 33.888 31.823 0.235 0.000 1.079 65 V HN 0.799 nan 8.190 nan 0.000 0.446 66 K N -0.063 120.380 120.400 0.072 0.000 2.076 66 K HA 0.232 4.552 4.320 0.001 0.000 0.204 66 K C 0.609 177.258 176.600 0.081 0.000 1.051 66 K CA 1.468 57.788 56.287 0.055 0.000 0.949 66 K CB 0.206 32.715 32.500 0.014 0.000 0.726 66 K HN 0.887 nan 8.250 nan 0.000 0.443 67 E N -0.296 119.967 120.200 0.106 0.000 2.375 67 E HA 0.285 4.635 4.350 0.001 0.000 0.280 67 E C -1.850 174.874 176.600 0.206 0.000 0.972 67 E CA -0.584 55.910 56.400 0.155 0.000 0.782 67 E CB 1.268 31.083 29.700 0.191 0.000 1.229 67 E HN 0.041 nan 8.360 nan 0.000 0.439 68 L N 2.710 124.042 121.223 0.183 0.000 2.370 68 L HA 0.645 4.986 4.340 0.001 0.000 0.266 68 L C -0.703 176.170 176.870 0.004 0.000 1.002 68 L CA -0.700 54.237 54.840 0.161 0.000 0.818 68 L CB 2.104 44.256 42.059 0.154 0.000 1.325 68 L HN 0.428 nan 8.230 nan 0.000 0.418 69 K N 1.436 121.726 120.400 -0.184 0.000 2.535 69 K HA 0.520 4.841 4.320 0.001 0.000 0.251 69 K C -1.700 174.712 176.600 -0.315 0.000 0.942 69 K CA -0.617 55.402 56.287 -0.446 0.000 0.798 69 K CB 2.277 34.049 32.500 -1.214 0.000 1.267 69 K HN 0.297 nan 8.250 nan 0.000 0.434 70 V N 5.872 125.667 119.914 -0.197 0.000 2.389 70 V HA 0.198 4.319 4.120 0.001 0.000 0.264 70 V C 0.150 176.069 176.094 -0.293 0.000 1.049 70 V CA -0.496 61.715 62.300 -0.148 0.000 0.932 70 V CB 0.708 32.505 31.823 -0.042 0.000 1.011 70 V HN 0.635 nan 8.190 nan 0.000 0.475 71 L N 4.573 125.551 121.223 -0.407 0.000 2.387 71 L HA 0.298 4.639 4.340 0.001 0.000 0.267 71 L C 0.563 177.196 176.870 -0.395 0.000 1.197 71 L CA -0.129 54.231 54.840 -0.800 0.000 1.070 71 L CB -0.016 41.646 42.059 -0.660 0.000 1.349 71 L HN 0.544 nan 8.230 nan 0.000 0.422 72 D N 3.390 123.701 120.400 -0.149 0.000 2.619 72 D HA 0.151 4.792 4.640 0.001 0.000 0.224 72 D C 0.025 176.425 176.300 0.166 0.000 1.133 72 D CA -0.380 53.653 54.000 0.055 0.000 1.017 72 D CB 0.200 41.059 40.800 0.098 0.000 1.077 72 D HN 0.194 nan 8.370 nan 0.000 0.503 73 I N 2.597 123.238 120.570 0.118 0.000 2.421 73 I HA 0.112 4.283 4.170 0.001 0.000 0.291 73 I C 1.794 177.958 176.117 0.079 0.000 1.089 73 I CA 0.231 61.616 61.300 0.143 0.000 1.354 73 I CB 0.725 38.788 38.000 0.106 0.000 1.413 73 I HN 0.060 nan 8.210 nan 0.000 0.513 74 R N 3.278 123.822 120.500 0.074 0.000 2.365 74 R HA 0.176 4.517 4.340 0.001 0.000 0.223 74 R C -0.710 175.609 176.300 0.032 0.000 0.899 74 R CA 0.009 56.136 56.100 0.044 0.000 1.059 74 R CB 0.182 30.506 30.300 0.039 0.000 1.086 74 R HN 0.749 nan 8.270 nan 0.000 0.522 75 D N -2.046 118.375 120.400 0.036 0.000 2.661 75 D HA 0.188 4.829 4.640 0.001 0.000 0.228 75 D C 0.203 176.520 176.300 0.028 0.000 1.210 75 D CA -0.917 53.098 54.000 0.024 0.000 0.826 75 D CB 0.968 41.777 40.800 0.015 0.000 1.542 75 D HN -0.347 nan 8.370 nan 0.000 0.447 76 R N 0.537 121.049 120.500 0.019 0.000 2.105 76 R HA -0.115 4.226 4.340 0.001 0.000 0.239 76 R C 1.922 178.234 176.300 0.021 0.000 1.135 76 R CA 1.591 57.703 56.100 0.019 0.000 0.967 76 R CB -0.488 29.819 30.300 0.011 0.000 0.861 76 R HN 0.620 nan 8.270 nan 0.000 0.442 77 A N 1.141 123.969 122.820 0.013 0.000 1.986 77 A HA -0.242 4.079 4.320 0.001 0.000 0.220 77 A C 1.948 179.536 177.584 0.006 0.000 1.171 77 A CA 1.345 53.386 52.037 0.006 0.000 0.640 77 A CB -0.389 18.609 19.000 -0.003 0.000 0.811 77 A HN 0.376 nan 8.150 nan 0.000 0.451 78 Q N -0.949 118.861 119.800 0.017 0.000 2.364 78 Q HA -0.075 4.265 4.340 0.001 0.000 0.207 78 Q C 1.946 177.998 176.000 0.088 0.000 0.970 78 Q CA 0.699 56.517 55.803 0.024 0.000 0.888 78 Q CB -0.345 28.434 28.738 0.068 0.000 0.951 78 Q HN 0.716 nan 8.270 nan 0.000 0.469 79 G N 0.622 109.468 108.800 0.076 0.000 2.559 79 G HA2 -0.187 3.774 3.960 0.001 0.000 0.216 79 G HA3 -0.187 3.774 3.960 0.001 0.000 0.216 79 G C 0.639 175.574 174.900 0.059 0.000 1.126 79 G CA 0.625 45.772 45.100 0.078 0.000 0.778 79 G HN 0.255 nan 8.290 nan 0.000 0.543 80 D N -0.117 120.305 120.400 0.036 0.000 2.379 80 D HA 0.064 4.705 4.640 0.001 0.000 0.208 80 D C 0.261 176.568 176.300 0.011 0.000 1.065 80 D CA -0.206 53.806 54.000 0.021 0.000 0.848 80 D CB 0.269 41.073 40.800 0.007 0.000 0.949 80 D HN 0.292 nan 8.370 nan 0.000 0.509 81 D N 0.009 120.408 120.400 -0.001 0.000 2.450 81 D HA 0.022 4.662 4.640 0.001 0.000 0.247 81 D C 1.173 177.463 176.300 -0.017 0.000 1.162 81 D CA 0.232 54.193 54.000 -0.065 0.000 0.879 81 D CB 0.988 41.652 40.800 -0.227 0.000 1.163 81 D HN -0.289 nan 8.370 nan 0.000 0.472 82 S N 2.503 118.189 115.700 -0.023 0.000 2.359 82 S HA -0.110 4.361 4.470 0.001 0.000 0.224 82 S C 1.995 176.621 174.600 0.042 0.000 1.035 82 S CA 1.086 59.293 58.200 0.012 0.000 1.018 82 S CB -0.417 62.784 63.200 0.002 0.000 0.876 82 S HN 0.746 nan 8.310 nan 0.000 0.448 83 G N 0.603 109.407 108.800 0.007 0.000 2.446 83 G HA2 -0.212 3.749 3.960 0.001 0.000 0.217 83 G HA3 -0.212 3.749 3.960 0.001 0.000 0.217 83 G C 1.165 176.206 174.900 0.234 0.000 1.168 83 G CA 0.810 45.950 45.100 0.068 0.000 0.771 83 G HN 0.437 nan 8.290 nan 0.000 0.551 84 Y N 0.970 121.308 120.300 0.063 0.000 2.181 84 Y HA 0.004 4.555 4.550 0.001 0.000 0.288 84 Y C 3.007 178.984 175.900 0.128 0.000 1.146 84 Y CA 0.865 59.019 58.100 0.090 0.000 1.164 84 Y CB -0.698 37.790 38.460 0.048 0.000 0.982 84 Y HN 0.145 nan 8.280 nan 0.000 0.515 85 R N -0.701 119.946 120.500 0.245 0.000 2.096 85 R HA -0.153 4.187 4.340 0.001 0.000 0.235 85 R C 2.214 178.590 176.300 0.127 0.000 1.127 85 R CA 1.098 57.289 56.100 0.152 0.000 0.968 85 R CB -0.667 29.690 30.300 0.095 0.000 0.861 85 R HN 0.208 nan 8.270 nan 0.000 0.440 86 L N -0.106 121.199 121.223 0.136 0.000 2.046 86 L HA -0.163 4.178 4.340 0.001 0.000 0.208 86 L C 2.028 178.972 176.870 0.122 0.000 1.077 86 L CA 1.542 56.446 54.840 0.107 0.000 0.747 86 L CB -0.442 41.680 42.059 0.105 0.000 0.896 86 L HN 0.059 nan 8.230 nan 0.000 0.432 87 F N -0.976 119.014 119.950 0.066 0.000 2.126 87 F HA -0.225 4.302 4.527 0.001 0.000 0.299 87 F C 2.232 178.047 175.800 0.025 0.000 1.096 87 F CA 1.675 59.704 58.000 0.049 0.000 1.255 87 F CB -0.382 38.657 39.000 0.065 0.000 0.997 87 F HN -0.137 nan 8.300 nan 0.000 0.479 88 V N 0.492 120.465 119.914 0.100 0.000 2.469 88 V HA -0.261 3.860 4.120 0.001 0.000 0.251 88 V C 2.302 178.338 176.094 -0.097 0.000 1.064 88 V CA 2.023 64.318 62.300 -0.008 0.000 1.066 88 V CB -0.621 31.241 31.823 0.066 0.000 0.667 88 V HN 0.310 nan 8.190 nan 0.000 0.461 89 E N -0.103 120.055 120.200 -0.070 0.000 2.204 89 E HA -0.194 4.157 4.350 0.001 0.000 0.194 89 E C 2.190 178.710 176.600 -0.133 0.000 0.989 89 E CA 1.021 57.375 56.400 -0.077 0.000 0.824 89 E CB -0.132 29.546 29.700 -0.036 0.000 0.756 89 E HN 0.720 nan 8.360 nan 0.000 0.477 90 Q N -0.077 119.592 119.800 -0.217 0.000 2.376 90 Q HA 0.036 4.377 4.340 0.001 0.000 0.206 90 Q C 1.382 177.169 176.000 -0.355 0.000 0.921 90 Q CA 0.269 55.918 55.803 -0.257 0.000 0.911 90 Q CB 0.112 28.696 28.738 -0.256 0.000 1.032 90 Q HN 0.290 nan 8.270 nan 0.000 0.510 91 C N 0.069 119.075 119.300 -0.491 0.000 2.649 91 C HA 0.345 4.805 4.460 0.001 0.000 0.377 91 C C 1.851 176.693 174.990 -0.248 0.000 1.321 91 C CA 0.220 58.947 59.018 -0.485 0.000 2.368 91 C CB 0.711 28.139 27.740 -0.520 0.000 2.597 91 C HN 0.497 nan 8.230 nan 0.000 0.678 92 T N -1.417 113.017 114.554 -0.201 0.000 2.975 92 T HA 0.491 4.842 4.350 0.001 0.000 0.257 92 T C 0.544 175.153 174.700 -0.151 0.000 1.003 92 T CA 0.486 62.485 62.100 -0.168 0.000 0.932 92 T CB -0.036 68.715 68.868 -0.194 0.000 1.087 92 T HN 1.761 nan 8.240 nan 0.000 0.512 93 G N 0.881 109.619 108.800 -0.103 0.000 2.732 93 G HA2 0.583 4.543 3.960 0.001 0.000 0.296 93 G HA3 0.583 4.543 3.960 0.001 0.000 0.296 93 G C -1.912 173.112 174.900 0.207 0.000 1.448 93 G CA -0.696 44.407 45.100 0.004 0.000 0.911 93 G HN 0.181 nan 8.290 nan 0.000 0.528 94 I N 1.116 121.875 120.570 0.315 0.000 2.498 94 I HA 0.487 4.657 4.170 0.001 0.000 0.290 94 I C -1.358 174.845 176.117 0.142 0.000 1.032 94 I CA -0.926 60.510 61.300 0.228 0.000 1.073 94 I CB 1.830 39.881 38.000 0.085 0.000 1.251 94 I HN 0.490 nan 8.210 nan 0.000 0.426 95 F N 6.936 126.823 119.950 -0.105 0.000 2.449 95 F HA 0.559 5.087 4.527 0.001 0.000 0.342 95 F C -0.498 175.151 175.800 -0.252 0.000 1.127 95 F CA -0.634 57.141 58.000 -0.375 0.000 0.975 95 F CB 1.354 40.109 39.000 -0.408 0.000 1.146 95 F HN 0.302 nan 8.300 nan 0.000 0.444 96 M N 6.186 125.370 119.600 -0.693 0.000 2.088 96 M HA 0.260 4.741 4.480 0.001 0.000 0.346 96 M C 0.240 176.226 176.300 -0.524 0.000 1.111 96 M CA -0.702 54.340 55.300 -0.431 0.000 1.017 96 M CB 1.518 33.922 32.600 -0.327 0.000 1.568 96 M HN 0.711 nan 8.290 nan 0.000 0.445 97 T N 0.800 115.241 114.554 -0.189 0.000 2.788 97 T HA 0.520 4.870 4.350 0.001 0.000 0.287 97 T C 0.772 175.456 174.700 -0.027 0.000 1.007 97 T CA -0.595 61.475 62.100 -0.050 0.000 1.005 97 T CB 0.993 69.931 68.868 0.118 0.000 1.012 97 T HN 0.737 nan 8.240 nan 0.000 0.530 98 G N -1.039 107.804 108.800 0.072 0.000 2.653 98 G HA2 0.559 4.520 3.960 0.001 0.000 0.265 98 G HA3 0.559 4.520 3.960 0.001 0.000 0.265 98 G C 0.486 175.424 174.900 0.063 0.000 1.237 98 G CA -0.240 44.904 45.100 0.074 0.000 0.946 98 G HN 1.584 nan 8.290 nan 0.000 0.522 99 G N -0.645 108.184 108.800 0.049 0.000 2.249 99 G HA2 0.202 4.162 3.960 0.001 0.000 0.089 99 G HA3 0.202 4.162 3.960 0.001 0.000 0.089 99 G C -1.372 173.534 174.900 0.011 0.000 1.206 99 G CA 0.239 45.356 45.100 0.029 0.000 1.190 99 G HN 0.947 nan 8.290 nan 0.000 0.454 100 D N 0.343 120.743 120.400 0.000 0.000 2.502 100 D HA 0.514 5.154 4.640 0.001 0.000 0.249 100 D C 1.619 177.909 176.300 -0.017 0.000 1.092 100 D CA -0.085 53.910 54.000 -0.009 0.000 0.839 100 D CB 1.353 42.147 40.800 -0.011 0.000 1.264 100 D HN 0.469 nan 8.370 nan 0.000 0.511 101 Q N 3.722 123.509 119.800 -0.022 0.000 2.167 101 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 101 Q C 1.528 177.506 176.000 -0.037 0.000 0.970 101 Q CA 0.975 56.758 55.803 -0.034 0.000 0.855 101 Q CB -0.235 28.480 28.738 -0.039 0.000 0.911 101 Q HN 0.614 nan 8.270 nan 0.000 0.438 102 L N 0.710 121.915 121.223 -0.031 0.000 2.046 102 L HA -0.116 4.225 4.340 0.001 0.000 0.208 102 L C 3.047 179.902 176.870 -0.025 0.000 1.077 102 L CA 1.586 56.408 54.840 -0.030 0.000 0.747 102 L CB -0.436 41.608 42.059 -0.025 0.000 0.896 102 L HN 0.225 nan 8.230 nan 0.000 0.432 103 R N 0.199 120.687 120.500 -0.020 0.000 2.073 103 R HA -0.212 4.129 4.340 0.001 0.000 0.234 103 R C 2.346 178.636 176.300 -0.017 0.000 1.134 103 R CA 1.507 57.598 56.100 -0.015 0.000 0.952 103 R CB -0.289 30.006 30.300 -0.009 0.000 0.850 103 R HN 0.185 nan 8.270 nan 0.000 0.433 104 L N 0.771 121.980 121.223 -0.024 0.000 2.012 104 L HA -0.202 4.139 4.340 0.001 0.000 0.210 104 L C 2.146 178.996 176.870 -0.034 0.000 1.073 104 L CA 1.789 56.611 54.840 -0.030 0.000 0.748 104 L CB -0.790 41.243 42.059 -0.043 0.000 0.891 104 L HN 0.310 nan 8.230 nan 0.000 0.431 105 C N -0.019 119.257 119.300 -0.040 0.000 2.440 105 C HA -0.009 4.451 4.460 0.001 0.000 0.278 105 C C 2.781 177.753 174.990 -0.030 0.000 1.295 105 C CA 0.486 59.479 59.018 -0.042 0.000 1.738 105 C CB -1.962 25.745 27.740 -0.054 0.000 1.987 105 C HN 0.769 nan 8.230 nan 0.000 0.492 106 G N 0.301 109.086 108.800 -0.024 0.000 2.442 106 G HA2 -0.174 3.786 3.960 0.001 0.000 0.219 106 G HA3 -0.174 3.786 3.960 0.001 0.000 0.219 106 G C 1.538 176.433 174.900 -0.009 0.000 1.141 106 G CA 0.674 45.765 45.100 -0.016 0.000 0.763 106 G HN 0.537 nan 8.290 nan 0.000 0.554 107 L N -0.567 120.652 121.223 -0.007 0.000 2.249 107 L HA 0.219 4.560 4.340 0.001 0.000 0.207 107 L C 2.323 179.195 176.870 0.003 0.000 1.090 107 L CA 0.154 54.995 54.840 0.002 0.000 0.802 107 L CB 0.019 42.082 42.059 0.007 0.000 0.947 107 L HN 0.118 nan 8.230 nan 0.000 0.453 108 L N -0.880 120.338 121.223 -0.008 0.000 2.577 108 L HA 0.316 4.657 4.340 0.001 0.000 0.225 108 L C 1.244 178.105 176.870 -0.015 0.000 1.053 108 L CA 0.322 55.156 54.840 -0.010 0.000 0.866 108 L CB -0.519 41.526 42.059 -0.023 0.000 1.132 108 L HN 0.020 nan 8.230 nan 0.000 0.486 109 A N 0.567 123.374 122.820 -0.022 0.000 2.520 109 A HA 0.163 4.483 4.320 0.001 0.000 0.245 109 A C 0.600 178.176 177.584 -0.013 0.000 1.072 109 A CA 0.305 52.328 52.037 -0.024 0.000 0.761 109 A CB -0.156 18.826 19.000 -0.030 0.000 1.004 109 A HN 0.543 nan 8.150 nan 0.000 0.499 110 D N 0.029 120.423 120.400 -0.011 0.000 3.079 110 D HA -0.155 4.486 4.640 0.001 0.000 0.214 110 D C 0.509 176.809 176.300 -0.000 0.000 1.145 110 D CA 1.802 55.799 54.000 -0.004 0.000 0.958 110 D CB -2.191 38.608 40.800 -0.001 0.000 1.117 110 D HN 0.990 nan 8.370 nan 0.000 0.416 111 T N -2.965 111.589 114.554 0.001 0.000 2.904 111 T HA 0.415 4.765 4.350 0.001 0.000 0.290 111 T C -1.564 173.141 174.700 0.009 0.000 1.018 111 T CA -1.410 60.696 62.100 0.009 0.000 1.075 111 T CB 2.183 71.062 68.868 0.017 0.000 0.986 111 T HN -0.307 nan 8.240 nan 0.000 0.523 112 P HA -0.080 nan 4.420 nan 0.000 0.216 112 P C 1.666 178.978 177.300 0.020 0.000 1.150 112 P CA 0.312 63.421 63.100 0.015 0.000 0.837 112 P CB -0.041 31.671 31.700 0.019 0.000 0.786 113 L N -1.355 119.889 121.223 0.035 0.000 1.989 113 L HA -0.153 4.188 4.340 0.001 0.000 0.211 113 L C 2.310 179.191 176.870 0.017 0.000 1.071 113 L CA 2.159 57.026 54.840 0.046 0.000 0.749 113 L CB -1.257 40.849 42.059 0.079 0.000 0.890 113 L HN -0.084 nan 8.230 nan 0.000 0.431 114 M N -0.724 118.878 119.600 0.003 0.000 2.254 114 M HA -0.120 4.360 4.480 0.001 0.000 0.265 114 M C 1.670 177.946 176.300 -0.039 0.000 1.066 114 M CA 1.451 56.737 55.300 -0.023 0.000 1.123 114 M CB -0.682 31.901 32.600 -0.028 0.000 1.388 114 M HN 0.249 nan 8.290 nan 0.000 0.425 115 D N -0.332 120.052 120.400 -0.026 0.000 2.123 115 D HA -0.183 4.458 4.640 0.001 0.000 0.196 115 D C 2.099 178.374 176.300 -0.041 0.000 0.992 115 D CA 1.196 55.177 54.000 -0.032 0.000 0.833 115 D CB -0.261 40.531 40.800 -0.014 0.000 0.954 115 D HN 0.254 nan 8.370 nan 0.000 0.455 116 R N 0.556 121.040 120.500 -0.026 0.000 2.073 116 R HA 0.056 4.396 4.340 0.001 0.000 0.229 116 R C 2.262 178.534 176.300 -0.047 0.000 1.120 116 R CA 0.695 56.779 56.100 -0.027 0.000 0.967 116 R CB -0.646 29.650 30.300 -0.007 0.000 0.862 116 R HN 0.173 nan 8.270 nan 0.000 0.436 117 I N 0.186 120.728 120.570 -0.047 0.000 2.127 117 I HA -0.331 3.839 4.170 0.001 0.000 0.241 117 I C 2.641 178.686 176.117 -0.119 0.000 1.075 117 I CA 1.784 63.047 61.300 -0.062 0.000 1.334 117 I CB -0.364 37.607 38.000 -0.049 0.000 1.040 117 I HN 0.235 nan 8.210 nan 0.000 0.405 118 R N 0.785 121.188 120.500 -0.162 0.000 2.091 118 R HA -0.230 4.110 4.340 0.001 0.000 0.238 118 R C 2.327 178.396 176.300 -0.384 0.000 1.136 118 R CA 1.735 57.641 56.100 -0.323 0.000 0.959 118 R CB -0.150 29.969 30.300 -0.302 0.000 0.856 118 R HN 0.419 nan 8.270 nan 0.000 0.437 119 Q N -0.307 119.384 119.800 -0.182 0.000 2.050 119 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 119 Q C 2.244 178.216 176.000 -0.048 0.000 0.980 119 Q CA 1.813 57.570 55.803 -0.078 0.000 0.840 119 Q CB -0.038 28.684 28.738 -0.027 0.000 0.898 119 Q HN 0.339 nan 8.270 nan 0.000 0.424 120 R N -0.214 120.250 120.500 -0.060 0.000 2.115 120 R HA -0.090 4.251 4.340 0.001 0.000 0.230 120 R C 2.294 178.576 176.300 -0.031 0.000 1.111 120 R CA 1.143 57.220 56.100 -0.039 0.000 0.976 120 R CB -0.302 29.970 30.300 -0.046 0.000 0.870 120 R HN 0.130 nan 8.270 nan 0.000 0.445 121 V N 0.354 120.229 119.914 -0.065 0.000 2.261 121 V HA -0.268 3.853 4.120 0.001 0.000 0.246 121 V C 1.930 178.061 176.094 0.062 0.000 1.047 121 V CA 1.880 64.159 62.300 -0.034 0.000 1.015 121 V CB -0.680 31.087 31.823 -0.095 0.000 0.642 121 V HN 0.420 nan 8.190 nan 0.000 0.446 122 H N 0.117 119.179 119.070 -0.013 0.000 2.387 122 H HA -0.125 4.432 4.556 0.002 0.000 0.299 122 H C 2.027 177.351 175.328 -0.007 0.000 1.099 122 H CA 1.261 57.303 56.048 -0.010 0.000 1.315 122 H CB 0.051 29.805 29.762 -0.014 0.000 1.380 122 H HN 0.386 nan 8.280 nan 0.000 0.513 123 N N -0.035 118.734 118.700 0.114 0.000 2.550 123 N HA -0.036 4.705 4.740 0.001 0.000 0.186 123 N C 1.275 176.805 175.510 0.033 0.000 1.110 123 N CA 1.008 54.090 53.050 0.054 0.000 0.912 123 N CB 0.249 38.752 38.487 0.027 0.000 0.968 123 N HN 0.561 nan 8.380 nan 0.000 0.448 124 G N 0.602 109.425 108.800 0.038 0.000 2.147 124 G HA2 -0.300 3.661 3.960 0.001 0.000 0.244 124 G HA3 -0.300 3.661 3.960 0.001 0.000 0.244 124 G C 0.716 175.615 174.900 -0.002 0.000 1.005 124 G CA 0.477 45.590 45.100 0.022 0.000 0.713 124 G HN 0.446 nan 8.290 nan 0.000 0.515 125 E N -0.702 119.492 120.200 -0.010 0.000 2.190 125 E HA 0.278 4.628 4.350 0.001 0.000 0.191 125 E C 1.505 178.077 176.600 -0.046 0.000 0.978 125 E CA 1.039 57.421 56.400 -0.031 0.000 0.839 125 E CB 0.341 30.021 29.700 -0.034 0.000 0.787 125 E HN 0.892 nan 8.360 nan 0.000 0.473 126 I N -2.765 117.783 120.570 -0.036 0.000 2.969 126 I HA 0.471 4.642 4.170 0.001 0.000 0.307 126 I C -0.519 175.593 176.117 -0.009 0.000 1.149 126 I CA -1.083 60.192 61.300 -0.043 0.000 1.008 126 I CB 2.364 40.336 38.000 -0.045 0.000 1.232 126 I HN -0.321 nan 8.210 nan 0.000 0.435 127 S N 2.972 118.671 115.700 -0.003 0.000 2.616 127 S HA 0.732 5.202 4.470 0.001 0.000 0.277 127 S C -0.669 174.049 174.600 0.196 0.000 1.234 127 S CA -0.510 57.740 58.200 0.083 0.000 1.028 127 S CB 1.444 64.670 63.200 0.043 0.000 0.988 127 S HN 0.520 nan 8.310 nan 0.000 0.522 128 L N 2.117 123.459 121.223 0.199 0.000 2.436 128 L HA 0.823 5.163 4.340 0.001 0.000 0.268 128 L C -0.797 176.090 176.870 0.028 0.000 0.974 128 L CA -0.203 54.703 54.840 0.110 0.000 0.826 128 L CB 1.321 43.374 42.059 -0.008 0.000 1.291 128 L HN 0.723 nan 8.230 nan 0.000 0.406 129 A N 2.850 125.524 122.820 -0.243 0.000 2.401 129 A HA 0.988 5.309 4.320 0.001 0.000 0.310 129 A C -0.503 176.653 177.584 -0.712 0.000 1.075 129 A CA -0.045 51.714 52.037 -0.463 0.000 0.746 129 A CB 1.723 20.301 19.000 -0.703 0.000 1.277 129 A HN 1.024 nan 8.150 nan 0.000 0.425 130 G N -0.326 108.121 108.800 -0.588 0.000 2.731 130 G HA2 0.566 4.527 3.960 0.001 0.000 0.298 130 G HA3 0.566 4.527 3.960 0.001 0.000 0.298 130 G C -1.046 173.594 174.900 -0.433 0.000 1.424 130 G CA -0.110 44.627 45.100 -0.606 0.000 1.029 130 G HN 0.869 nan 8.290 nan 0.000 0.518 131 T N 0.343 114.652 114.554 -0.408 0.000 2.863 131 T HA 0.625 4.976 4.350 0.001 0.000 0.285 131 T C 0.902 175.562 174.700 -0.067 0.000 1.009 131 T CA 1.063 63.068 62.100 -0.159 0.000 0.989 131 T CB 1.353 70.214 68.868 -0.012 0.000 1.004 131 T HN 1.766 nan 8.240 nan 0.000 0.455 132 S N 2.932 118.622 115.700 -0.016 0.000 4.139 132 S HA -0.338 4.133 4.470 0.001 0.000 0.603 132 S C 1.998 176.621 174.600 0.037 0.000 1.897 132 S CA 2.103 60.357 58.200 0.090 0.000 4.241 132 S CB -1.757 61.583 63.200 0.232 0.000 0.221 132 S HN 1.718 nan 8.310 nan 0.000 0.488 133 A N 1.033 123.873 122.820 0.034 0.000 1.948 133 A HA 0.041 4.362 4.320 0.001 0.000 0.220 133 A C 2.550 180.096 177.584 -0.063 0.000 1.177 133 A CA 2.755 54.784 52.037 -0.012 0.000 0.636 133 A CB -1.658 17.336 19.000 -0.010 0.000 0.815 133 A HN 1.707 nan 8.150 nan 0.000 0.449 134 G N -1.098 107.640 108.800 -0.103 0.000 2.470 134 G HA2 0.073 4.034 3.960 0.001 0.000 0.220 134 G HA3 0.073 4.034 3.960 0.001 0.000 0.220 134 G C 1.576 176.365 174.900 -0.185 0.000 1.121 134 G CA 1.292 46.284 45.100 -0.180 0.000 0.766 134 G HN 0.802 nan 8.290 nan 0.000 0.553 135 A N 1.071 123.804 122.820 -0.145 0.000 1.898 135 A HA 0.458 4.779 4.320 0.001 0.000 0.214 135 A C 2.775 180.295 177.584 -0.106 0.000 1.183 135 A CA 1.711 53.672 52.037 -0.127 0.000 0.622 135 A CB -0.677 18.265 19.000 -0.096 0.000 0.824 135 A HN 0.658 nan 8.150 nan 0.000 0.444 136 A N 0.175 122.948 122.820 -0.077 0.000 1.978 136 A HA -0.042 4.278 4.320 0.001 0.000 0.220 136 A C 2.106 179.638 177.584 -0.086 0.000 1.170 136 A CA 1.968 53.964 52.037 -0.067 0.000 0.636 136 A CB -1.128 17.848 19.000 -0.040 0.000 0.810 136 A HN 1.186 nan 8.150 nan 0.000 0.448 137 V N -3.505 116.350 119.914 -0.097 0.000 3.510 137 V HA -0.043 4.078 4.120 0.001 0.000 0.270 137 V C 1.852 177.878 176.094 -0.113 0.000 1.201 137 V CA 1.105 63.343 62.300 -0.102 0.000 1.166 137 V CB -0.761 31.003 31.823 -0.098 0.000 0.825 137 V HN 0.394 nan 8.190 nan 0.000 0.484 138 M N 1.530 121.053 119.600 -0.127 0.000 2.175 138 M HA 0.159 4.640 4.480 0.001 0.000 0.264 138 M C 1.489 177.714 176.300 -0.125 0.000 1.063 138 M CA 1.377 56.590 55.300 -0.145 0.000 1.119 138 M CB -1.128 31.358 32.600 -0.191 0.000 1.377 138 M HN 0.563 nan 8.290 nan 0.000 0.415 139 G N -1.725 107.008 108.800 -0.111 0.000 2.616 139 G HA2 0.093 4.054 3.960 0.001 0.000 0.268 139 G HA3 0.093 4.054 3.960 0.001 0.000 0.268 139 G C 0.408 175.274 174.900 -0.057 0.000 1.213 139 G CA -0.129 44.928 45.100 -0.072 0.000 0.926 139 G HN 0.406 nan 8.290 nan 0.000 0.523 140 H N -0.752 118.248 119.070 -0.117 0.000 2.333 140 H HA 0.006 4.563 4.556 0.001 0.000 0.302 140 H C 0.605 175.740 175.328 -0.322 0.000 1.075 140 H CA 1.139 57.062 56.048 -0.209 0.000 1.348 140 H CB -0.062 29.556 29.762 -0.240 0.000 1.393 140 H HN 0.418 nan 8.280 nan 0.000 0.509 141 H N 0.329 119.262 119.070 -0.229 0.000 2.502 141 H HA 0.255 4.812 4.556 0.001 0.000 0.327 141 H C -0.388 174.797 175.328 -0.239 0.000 1.099 141 H CA -0.239 55.614 56.048 -0.325 0.000 1.323 141 H CB 1.214 30.730 29.762 -0.411 0.000 1.450 141 H HN 0.349 nan 8.280 nan 0.000 0.502 142 M N 3.632 123.163 119.600 -0.114 0.000 2.395 142 M HA 0.386 4.866 4.480 0.001 0.000 0.307 142 M C -1.269 174.989 176.300 -0.069 0.000 1.091 142 M CA -0.784 54.458 55.300 -0.096 0.000 0.919 142 M CB 1.628 34.162 32.600 -0.110 0.000 1.662 142 M HN 0.444 nan 8.290 nan 0.000 0.440 143 I N 4.575 125.114 120.570 -0.052 0.000 2.308 143 I HA 0.219 4.389 4.170 0.001 0.000 0.293 143 I C 0.889 176.991 176.117 -0.025 0.000 1.078 143 I CA -0.114 61.169 61.300 -0.028 0.000 1.292 143 I CB 1.315 39.309 38.000 -0.011 0.000 1.423 143 I HN 0.962 nan 8.210 nan 0.000 0.493 144 A N 5.113 127.919 122.820 -0.024 0.000 2.132 144 A HA 0.542 4.862 4.320 0.001 0.000 0.213 144 A C 1.033 178.607 177.584 -0.017 0.000 1.154 144 A CA 0.795 52.818 52.037 -0.024 0.000 0.753 144 A CB 0.001 18.985 19.000 -0.026 0.000 0.826 144 A HN 0.819 nan 8.150 nan 0.000 0.469 145 G N -3.619 105.174 108.800 -0.012 0.000 2.320 145 G HA2 0.599 4.559 3.960 0.001 0.000 0.296 145 G HA3 0.599 4.559 3.960 0.001 0.000 0.296 145 G C -0.325 174.569 174.900 -0.010 0.000 1.306 145 G CA 0.072 45.164 45.100 -0.014 0.000 0.836 145 G HN 1.792 nan 8.290 nan 0.000 0.517 146 G N -1.673 107.117 108.800 -0.017 0.000 2.359 146 G HA2 0.566 4.527 3.960 0.001 0.000 0.314 146 G HA3 0.566 4.527 3.960 0.001 0.000 0.314 146 G C -0.525 174.356 174.900 -0.030 0.000 1.364 146 G CA 0.527 45.616 45.100 -0.019 0.000 0.978 146 G HN 1.562 nan 8.290 nan 0.000 0.615 147 S N -1.233 114.443 115.700 -0.040 0.000 2.801 147 S HA 0.966 5.436 4.470 0.001 0.000 0.312 147 S C 0.159 174.721 174.600 -0.064 0.000 1.112 147 S CA -0.153 58.014 58.200 -0.055 0.000 0.943 147 S CB 1.776 64.936 63.200 -0.066 0.000 1.269 147 S HN 1.063 nan 8.310 nan 0.000 0.558 148 S N -0.995 114.659 115.700 -0.076 0.000 2.811 148 S HA 0.739 5.210 4.470 0.001 0.000 0.311 148 S C 0.538 175.079 174.600 -0.097 0.000 1.152 148 S CA -0.084 58.065 58.200 -0.084 0.000 0.864 148 S CB 1.160 64.310 63.200 -0.084 0.000 1.226 148 S HN 1.518 nan 8.310 nan 0.000 0.541 149 G N 0.630 109.374 108.800 -0.093 0.000 2.143 149 G HA2 -0.189 3.772 3.960 0.001 0.000 0.248 149 G HA3 -0.189 3.772 3.960 0.001 0.000 0.248 149 G C -0.409 174.395 174.900 -0.161 0.000 0.991 149 G CA 0.433 45.473 45.100 -0.101 0.000 0.689 149 G HN 0.579 nan 8.290 nan 0.000 0.522 150 E N -0.612 119.474 120.200 -0.191 0.000 2.393 150 E HA 0.442 4.793 4.350 0.001 0.000 0.273 150 E C 0.539 177.014 176.600 -0.208 0.000 0.918 150 E CA -1.260 54.920 56.400 -0.367 0.000 0.773 150 E CB 1.220 30.656 29.700 -0.439 0.000 1.275 150 E HN 0.380 nan 8.360 nan 0.000 0.451 151 W N 0.236 121.538 121.300 0.003 0.000 2.112 151 W HA 0.258 4.919 4.660 0.001 0.000 0.349 151 W C -2.521 174.003 176.519 0.009 0.000 1.289 151 W CA -2.058 55.292 57.345 0.009 0.000 1.256 151 W CB -1.019 28.450 29.460 0.015 0.000 1.148 151 W HN 0.199 nan 8.180 nan 0.000 0.590 152 P HA -0.005 nan 4.420 nan 0.000 0.265 152 P C -0.858 176.633 177.300 0.319 0.000 1.193 152 P CA 0.470 63.708 63.100 0.230 0.000 0.765 152 P CB 0.362 32.158 31.700 0.160 0.000 0.823 153 N N -0.309 118.522 118.700 0.218 0.000 2.745 153 N HA 0.268 5.008 4.740 0.001 0.000 0.256 153 N C 0.306 175.883 175.510 0.111 0.000 1.268 153 N CA -1.066 52.113 53.050 0.215 0.000 0.887 153 N CB 1.125 39.822 38.487 0.350 0.000 1.575 153 N HN -0.051 nan 8.380 nan 0.000 0.496 154 R N 0.304 120.854 120.500 0.084 0.000 2.120 154 R HA -0.038 4.303 4.340 0.001 0.000 0.234 154 R C 1.499 177.824 176.300 0.042 0.000 1.123 154 R CA 1.540 57.670 56.100 0.051 0.000 0.975 154 R CB -0.441 29.878 30.300 0.031 0.000 0.866 154 R HN 0.741 nan 8.270 nan 0.000 0.446 155 A N 0.964 123.810 122.820 0.044 0.000 2.172 155 A HA -0.094 4.227 4.320 0.001 0.000 0.216 155 A C 1.935 179.522 177.584 0.006 0.000 1.154 155 A CA 0.649 52.700 52.037 0.023 0.000 0.701 155 A CB -0.196 18.817 19.000 0.022 0.000 0.789 155 A HN 0.181 nan 8.150 nan 0.000 0.465 156 L N -1.142 120.087 121.223 0.009 0.000 2.291 156 L HA 0.153 4.494 4.340 0.001 0.000 0.214 156 L C 0.699 177.567 176.870 -0.003 0.000 1.120 156 L CA 1.184 56.016 54.840 -0.012 0.000 0.799 156 L CB 0.105 42.159 42.059 -0.009 0.000 0.925 156 L HN 0.166 nan 8.230 nan 0.000 0.446 157 V N -0.258 119.664 119.914 0.013 0.000 2.680 157 V HA 0.426 4.546 4.120 0.001 0.000 0.309 157 V C -1.358 174.744 176.094 0.014 0.000 1.052 157 V CA -0.904 61.405 62.300 0.015 0.000 0.908 157 V CB 1.904 33.744 31.823 0.029 0.000 1.001 157 V HN 0.074 nan 8.190 nan 0.000 0.431 158 D N 7.013 127.417 120.400 0.007 0.000 2.412 158 D HA 0.410 5.051 4.640 0.001 0.000 0.224 158 D C -0.162 176.140 176.300 0.004 0.000 1.093 158 D CA -0.209 53.794 54.000 0.005 0.000 0.850 158 D CB 1.339 42.136 40.800 -0.004 0.000 1.046 158 D HN 0.332 nan 8.370 nan 0.000 0.507 159 M N 1.410 121.020 119.600 0.016 0.000 2.314 159 M HA 0.729 5.210 4.480 0.001 0.000 0.342 159 M C 0.246 176.547 176.300 0.001 0.000 1.171 159 M CA -0.740 54.566 55.300 0.011 0.000 1.098 159 M CB 1.335 33.967 32.600 0.052 0.000 1.559 159 M HN 0.421 nan 8.290 nan 0.000 0.459 160 A N 1.793 124.596 122.820 -0.028 0.000 2.524 160 A HA 0.798 5.118 4.320 0.001 0.000 0.303 160 A C -1.483 176.024 177.584 -0.128 0.000 1.195 160 A CA -0.656 51.349 52.037 -0.054 0.000 0.651 160 A CB 0.995 19.963 19.000 -0.054 0.000 1.323 160 A HN 0.477 nan 8.150 nan 0.000 0.479 161 V N 1.020 120.831 119.914 -0.172 0.000 2.394 161 V HA 0.609 4.730 4.120 0.001 0.000 0.282 161 V C 1.032 176.987 176.094 -0.231 0.000 1.031 161 V CA 0.377 62.488 62.300 -0.314 0.000 0.881 161 V CB 0.852 32.505 31.823 -0.284 0.000 0.982 161 V HN 1.300 nan 8.190 nan 0.000 0.451 162 G N 2.852 111.492 108.800 -0.265 0.000 2.641 162 G HA2 0.471 4.431 3.960 0.001 0.000 0.239 162 G HA3 0.471 4.431 3.960 0.001 0.000 0.239 162 G C 0.530 175.359 174.900 -0.118 0.000 1.402 162 G CA -0.667 44.337 45.100 -0.160 0.000 1.046 162 G HN 0.604 nan 8.290 nan 0.000 0.565 163 L N 0.414 121.584 121.223 -0.087 0.000 2.509 163 L HA 0.214 4.555 4.340 0.001 0.000 0.222 163 L C 1.960 178.815 176.870 -0.026 0.000 1.123 163 L CA 0.652 55.457 54.840 -0.060 0.000 0.856 163 L CB -0.170 41.843 42.059 -0.077 0.000 0.985 163 L HN 0.857 nan 8.230 nan 0.000 0.456 164 G N 0.683 109.478 108.800 -0.008 0.000 2.249 164 G HA2 -0.273 3.687 3.960 0.001 0.000 0.273 164 G HA3 -0.273 3.687 3.960 0.001 0.000 0.273 164 G C 0.795 175.727 174.900 0.054 0.000 1.036 164 G CA 0.314 45.444 45.100 0.051 0.000 0.824 164 G HN 0.198 nan 8.290 nan 0.000 0.504 165 I N -0.746 119.821 120.570 -0.006 0.000 2.202 165 I HA -0.033 4.137 4.170 0.001 0.000 0.242 165 I C 1.543 177.715 176.117 0.093 0.000 1.091 165 I CA 1.352 62.660 61.300 0.013 0.000 1.368 165 I CB -0.840 37.105 38.000 -0.092 0.000 1.058 165 I HN 0.152 nan 8.210 nan 0.000 0.410 166 V N 3.058 122.939 119.914 -0.055 0.000 2.276 166 V HA 0.206 4.326 4.120 0.001 0.000 0.268 166 V C -1.711 174.351 176.094 -0.053 0.000 1.032 166 V CA -0.883 61.348 62.300 -0.115 0.000 0.810 166 V CB 1.084 32.683 31.823 -0.373 0.000 1.060 166 V HN 0.058 nan 8.190 nan 0.000 0.446 167 P HA -0.065 nan 4.420 nan 0.000 0.222 167 P C 0.936 178.269 177.300 0.056 0.000 1.147 167 P CA 0.900 64.020 63.100 0.033 0.000 0.790 167 P CB 0.418 32.117 31.700 -0.002 0.000 0.780 168 E N -0.498 119.727 120.200 0.042 0.000 2.489 168 E HA 0.103 4.453 4.350 0.001 0.000 0.193 168 E C 1.014 177.662 176.600 0.080 0.000 1.057 168 E CA 0.030 56.474 56.400 0.073 0.000 0.866 168 E CB -0.380 29.371 29.700 0.084 0.000 0.916 168 E HN 0.430 nan 8.360 nan 0.000 0.500 169 I N -3.914 116.684 120.570 0.046 0.000 3.002 169 I HA 0.610 4.780 4.170 0.001 0.000 0.310 169 I C -0.716 175.397 176.117 -0.007 0.000 1.087 169 I CA -1.486 59.829 61.300 0.026 0.000 1.017 169 I CB 2.085 40.094 38.000 0.016 0.000 1.226 169 I HN -0.400 nan 8.210 nan 0.000 0.443 170 V N 4.428 124.322 119.914 -0.033 0.000 2.483 170 V HA 0.375 4.495 4.120 0.001 0.000 0.297 170 V C -0.073 175.963 176.094 -0.097 0.000 1.027 170 V CA -0.612 61.651 62.300 -0.060 0.000 0.855 170 V CB 1.715 33.502 31.823 -0.060 0.000 0.995 170 V HN 0.568 nan 8.190 nan 0.000 0.424 171 V N 4.011 123.863 119.914 -0.103 0.000 2.465 171 V HA 0.488 4.609 4.120 0.001 0.000 0.279 171 V C -0.240 175.793 176.094 -0.102 0.000 1.045 171 V CA -0.176 62.049 62.300 -0.126 0.000 0.938 171 V CB 1.730 33.483 31.823 -0.117 0.000 0.986 171 V HN 0.861 nan 8.190 nan 0.000 0.467 172 D N 2.497 122.816 120.400 -0.136 0.000 2.423 172 D HA 0.729 5.370 4.640 0.001 0.000 0.235 172 D C -0.656 175.638 176.300 -0.011 0.000 1.011 172 D CA -0.382 53.600 54.000 -0.029 0.000 0.963 172 D CB 2.340 43.192 40.800 0.086 0.000 1.349 172 D HN 0.660 nan 8.370 nan 0.000 0.508 173 Q N -0.668 119.198 119.800 0.110 0.000 2.615 173 Q HA 0.430 4.771 4.340 0.001 0.000 0.298 173 Q C -0.568 175.583 176.000 0.253 0.000 1.023 173 Q CA -0.683 55.190 55.803 0.118 0.000 0.768 173 Q CB 0.772 29.547 28.738 0.061 0.000 1.500 173 Q HN 0.491 nan 8.270 nan 0.000 0.441 174 H N -0.139 118.988 119.070 0.094 0.000 2.594 174 H HA -0.224 4.333 4.556 0.001 0.000 0.316 174 H C -0.135 175.262 175.328 0.116 0.000 1.107 174 H CA 0.837 56.940 56.048 0.092 0.000 1.133 174 H CB -0.859 28.934 29.762 0.053 0.000 1.459 174 H HN 0.631 nan 8.280 nan 0.000 0.411 175 F N 0.984 120.960 119.950 0.043 0.000 2.014 175 F HA -0.149 4.379 4.527 0.001 0.000 0.295 175 F C 2.486 178.243 175.800 -0.072 0.000 1.145 175 F CA 2.196 60.171 58.000 -0.043 0.000 1.178 175 F CB -0.404 38.530 39.000 -0.110 0.000 0.972 175 F HN 0.226 nan 8.300 nan 0.000 0.476 176 H N -0.450 118.608 119.070 -0.020 0.000 2.428 176 H HA -0.061 4.496 4.556 0.001 0.000 0.296 176 H C 1.739 177.024 175.328 -0.073 0.000 1.062 176 H CA 1.596 57.557 56.048 -0.145 0.000 1.350 176 H CB -0.348 29.412 29.762 -0.002 0.000 1.403 176 H HN 0.335 nan 8.280 nan 0.000 0.533 177 N N 0.196 118.967 118.700 0.119 0.000 2.205 177 N HA -0.106 4.635 4.740 0.001 0.000 0.186 177 N C 0.981 176.516 175.510 0.043 0.000 1.015 177 N CA 0.954 54.060 53.050 0.094 0.000 0.862 177 N CB 0.159 38.728 38.487 0.135 0.000 0.986 177 N HN 0.156 nan 8.380 nan 0.000 0.429 178 R N 0.611 121.118 120.500 0.011 0.000 2.546 178 R HA 0.216 4.557 4.340 0.001 0.000 0.320 178 R C -0.409 175.829 176.300 -0.103 0.000 1.021 178 R CA -0.264 55.817 56.100 -0.032 0.000 1.088 178 R CB -0.385 29.906 30.300 -0.014 0.000 1.278 178 R HN 0.194 nan 8.270 nan 0.000 0.557 179 N N 1.776 120.378 118.700 -0.164 0.000 2.714 179 N HA -0.169 4.572 4.740 0.001 0.000 0.253 179 N C 0.193 175.524 175.510 -0.299 0.000 1.024 179 N CA 0.403 53.317 53.050 -0.226 0.000 0.726 179 N CB -0.439 37.978 38.487 -0.116 0.000 0.908 179 N HN 0.179 nan 8.380 nan 0.000 0.542 180 R N -0.050 120.148 120.500 -0.502 0.000 2.334 180 R HA 0.187 4.527 4.340 0.001 0.000 0.220 180 R C 2.005 178.103 176.300 -0.336 0.000 0.917 180 R CA -0.198 55.695 56.100 -0.344 0.000 1.073 180 R CB -0.151 30.074 30.300 -0.125 0.000 1.056 180 R HN 0.525 nan 8.270 nan 0.000 0.506 181 M N 0.451 119.700 119.600 -0.584 0.000 2.108 181 M HA -0.157 4.324 4.480 0.001 0.000 0.261 181 M C 1.927 178.237 176.300 0.017 0.000 1.066 181 M CA 1.978 57.180 55.300 -0.164 0.000 1.107 181 M CB -0.046 32.468 32.600 -0.142 0.000 1.356 181 M HN 0.175 nan 8.290 nan 0.000 0.406 182 A N 1.172 123.976 122.820 -0.026 0.000 1.933 182 A HA -0.220 4.101 4.320 0.001 0.000 0.218 182 A C 2.085 179.695 177.584 0.044 0.000 1.175 182 A CA 1.972 54.026 52.037 0.028 0.000 0.628 182 A CB -0.825 18.184 19.000 0.016 0.000 0.814 182 A HN 0.754 nan 8.150 nan 0.000 0.444 183 R N -0.759 119.757 120.500 0.026 0.000 2.115 183 R HA -0.006 4.335 4.340 0.001 0.000 0.226 183 R C 1.891 178.232 176.300 0.069 0.000 1.100 183 R CA 1.460 57.583 56.100 0.039 0.000 0.980 183 R CB -0.686 29.625 30.300 0.019 0.000 0.875 183 R HN 0.355 nan 8.270 nan 0.000 0.445 184 L N 1.444 122.736 121.223 0.115 0.000 2.056 184 L HA -0.028 4.312 4.340 0.001 0.000 0.207 184 L C 2.161 179.083 176.870 0.086 0.000 1.078 184 L CA 1.521 56.431 54.840 0.117 0.000 0.749 184 L CB -0.386 41.796 42.059 0.206 0.000 0.901 184 L HN 0.244 nan 8.230 nan 0.000 0.433 185 L N -1.077 120.205 121.223 0.097 0.000 2.079 185 L HA -0.221 4.119 4.340 0.001 0.000 0.210 185 L C 2.464 179.376 176.870 0.069 0.000 1.081 185 L CA 1.416 56.305 54.840 0.082 0.000 0.752 185 L CB -0.680 41.432 42.059 0.090 0.000 0.896 185 L HN 0.251 nan 8.230 nan 0.000 0.433 186 S N -0.123 115.620 115.700 0.071 0.000 2.368 186 S HA -0.175 4.295 4.470 0.001 0.000 0.225 186 S C 2.197 176.835 174.600 0.063 0.000 1.030 186 S CA 1.182 59.420 58.200 0.064 0.000 0.999 186 S CB -0.321 62.917 63.200 0.064 0.000 0.844 186 S HN 0.515 nan 8.310 nan 0.000 0.459 187 A N 1.809 124.671 122.820 0.070 0.000 1.898 187 A HA -0.021 4.300 4.320 0.001 0.000 0.216 187 A C 1.986 179.648 177.584 0.130 0.000 1.181 187 A CA 1.065 53.160 52.037 0.097 0.000 0.620 187 A CB -0.560 18.468 19.000 0.048 0.000 0.819 187 A HN 0.411 nan 8.150 nan 0.000 0.442 188 I N 1.296 121.912 120.570 0.078 0.000 2.493 188 I HA -0.181 3.990 4.170 0.001 0.000 0.254 188 I C 2.771 178.909 176.117 0.035 0.000 1.160 188 I CA 1.806 63.146 61.300 0.067 0.000 1.445 188 I CB -1.347 36.682 38.000 0.047 0.000 1.086 188 I HN 0.547 nan 8.210 nan 0.000 0.433 189 S N 0.729 116.439 115.700 0.016 0.000 2.400 189 S HA -0.184 4.287 4.470 0.001 0.000 0.232 189 S C 1.789 176.335 174.600 -0.090 0.000 1.025 189 S CA 1.887 60.067 58.200 -0.034 0.000 0.993 189 S CB -0.955 62.227 63.200 -0.029 0.000 0.808 189 S HN 0.604 nan 8.310 nan 0.000 0.478 190 T N -2.636 111.844 114.554 -0.123 0.000 3.054 190 T HA 0.262 4.612 4.350 0.001 0.000 0.255 190 T C 0.340 174.694 174.700 -0.576 0.000 1.035 190 T CA -0.325 61.593 62.100 -0.303 0.000 0.941 190 T CB -0.209 68.457 68.868 -0.336 0.000 1.026 190 T HN 0.571 nan 8.240 nan 0.000 0.533 191 H N 1.532 120.540 119.070 -0.105 0.000 2.535 191 H HA 0.276 4.832 4.556 0.001 0.000 0.232 191 H C -2.170 173.119 175.328 -0.066 0.000 1.405 191 H CA -1.503 54.468 56.048 -0.129 0.000 1.224 191 H CB 1.145 30.783 29.762 -0.207 0.000 1.763 191 H HN 0.294 nan 8.280 nan 0.000 0.529 192 P HA -0.108 nan 4.420 nan 0.000 0.237 192 P C 1.346 178.669 177.300 0.037 0.000 1.178 192 P CA 0.768 63.878 63.100 0.018 0.000 0.766 192 P CB 0.395 32.087 31.700 -0.014 0.000 0.876 193 E N 0.410 120.636 120.200 0.044 0.000 2.427 193 E HA -0.046 4.304 4.350 0.001 0.000 0.196 193 E C 0.418 177.063 176.600 0.075 0.000 1.028 193 E CA 0.285 56.719 56.400 0.057 0.000 0.864 193 E CB -0.547 29.186 29.700 0.056 0.000 0.813 193 E HN 0.324 nan 8.360 nan 0.000 0.514 194 L N 1.797 123.068 121.223 0.080 0.000 2.307 194 L HA 0.291 4.631 4.340 0.001 0.000 0.282 194 L C -0.048 176.861 176.870 0.064 0.000 1.051 194 L CA -1.237 53.650 54.840 0.079 0.000 0.804 194 L CB 1.294 43.395 42.059 0.070 0.000 1.197 194 L HN 0.035 nan 8.230 nan 0.000 0.431 195 L N 2.687 123.952 121.223 0.070 0.000 2.361 195 L HA 0.384 4.725 4.340 0.001 0.000 0.278 195 L C 0.557 177.426 176.870 -0.002 0.000 1.113 195 L CA 0.356 55.228 54.840 0.054 0.000 0.849 195 L CB 0.866 42.980 42.059 0.092 0.000 1.155 195 L HN 0.591 nan 8.230 nan 0.000 0.452 196 G N 5.576 114.352 108.800 -0.039 0.000 2.390 196 G HA2 0.502 4.462 3.960 0.001 0.000 0.270 196 G HA3 0.502 4.462 3.960 0.001 0.000 0.270 196 G C -1.130 173.621 174.900 -0.247 0.000 1.211 196 G CA -0.457 44.577 45.100 -0.111 0.000 0.842 196 G HN 0.503 nan 8.290 nan 0.000 0.519 197 L N 2.245 123.270 121.223 -0.330 0.000 2.342 197 L HA 0.516 4.856 4.340 0.001 0.000 0.276 197 L C 0.630 177.141 176.870 -0.598 0.000 0.997 197 L CA -0.281 54.234 54.840 -0.541 0.000 0.838 197 L CB 2.003 43.796 42.059 -0.444 0.000 1.224 197 L HN 0.598 nan 8.230 nan 0.000 0.416 198 G N 5.113 113.357 108.800 -0.928 0.000 2.404 198 G HA2 0.614 4.575 3.960 0.001 0.000 0.316 198 G HA3 0.614 4.575 3.960 0.001 0.000 0.316 198 G C -0.451 173.915 174.900 -0.890 0.000 1.074 198 G CA -0.226 43.897 45.100 -1.628 0.000 0.989 198 G HN 0.461 nan 8.290 nan 0.000 0.430 199 I N 2.660 122.999 120.570 -0.384 0.000 2.362 199 I HA 0.208 4.379 4.170 0.001 0.000 0.289 199 I C -0.531 175.619 176.117 0.054 0.000 0.994 199 I CA -0.970 60.254 61.300 -0.128 0.000 1.158 199 I CB 1.710 39.643 38.000 -0.112 0.000 1.315 199 I HN 0.280 nan 8.210 nan 0.000 0.451 200 D N 5.578 126.056 120.400 0.130 0.000 2.360 200 D HA 0.116 4.757 4.640 0.001 0.000 0.242 200 D C 0.206 176.535 176.300 0.048 0.000 1.184 200 D CA -0.193 53.906 54.000 0.165 0.000 0.930 200 D CB 0.681 41.606 40.800 0.207 0.000 1.161 200 D HN 0.446 nan 8.370 nan 0.000 0.447 201 E N 0.227 120.439 120.200 0.020 0.000 2.467 201 E HA -0.079 4.272 4.350 0.001 0.000 0.264 201 E C -0.015 176.591 176.600 0.010 0.000 1.020 201 E CA 0.349 56.717 56.400 -0.054 0.000 0.945 201 E CB 0.234 29.930 29.700 -0.007 0.000 0.942 201 E HN 0.350 nan 8.360 nan 0.000 0.449 202 D N 0.867 121.271 120.400 0.006 0.000 2.751 202 D HA -0.162 4.479 4.640 0.001 0.000 0.233 202 D C -1.257 175.087 176.300 0.073 0.000 1.149 202 D CA 1.276 55.307 54.000 0.052 0.000 0.682 202 D CB -0.786 40.050 40.800 0.059 0.000 1.068 202 D HN 0.349 nan 8.370 nan 0.000 0.429 203 T N -0.457 114.136 114.554 0.066 0.000 2.903 203 T HA 0.622 4.973 4.350 0.001 0.000 0.299 203 T C -0.801 173.944 174.700 0.076 0.000 1.093 203 T CA -0.440 61.713 62.100 0.088 0.000 1.002 203 T CB 2.355 71.276 68.868 0.088 0.000 1.127 203 T HN 0.265 nan 8.240 nan 0.000 0.488 204 C N 1.941 121.300 119.300 0.097 0.000 2.686 204 C HA 0.846 5.307 4.460 0.001 0.000 0.318 204 C C -0.658 174.391 174.990 0.099 0.000 1.160 204 C CA -0.436 58.639 59.018 0.095 0.000 1.396 204 C CB -0.197 27.620 27.740 0.127 0.000 1.924 204 C HN 1.122 nan 8.230 nan 0.000 0.471 205 A N 6.688 129.569 122.820 0.103 0.000 2.253 205 A HA 0.647 4.967 4.320 0.001 0.000 0.316 205 A C -0.375 177.340 177.584 0.219 0.000 1.327 205 A CA -0.280 51.837 52.037 0.133 0.000 0.917 205 A CB 0.352 19.434 19.000 0.136 0.000 1.162 205 A HN 1.082 nan 8.150 nan 0.000 0.535 206 M N 3.947 123.635 119.600 0.145 0.000 2.061 206 M HA 0.515 4.996 4.480 0.001 0.000 0.346 206 M C -1.741 174.640 176.300 0.136 0.000 1.112 206 M CA -0.337 55.075 55.300 0.187 0.000 1.021 206 M CB -0.027 32.653 32.600 0.133 0.000 1.530 206 M HN 0.589 nan 8.290 nan 0.000 0.437 207 F N 4.456 124.446 119.950 0.067 0.000 2.421 207 F HA 0.258 4.785 4.527 0.001 0.000 0.358 207 F C 0.767 176.594 175.800 0.046 0.000 1.115 207 F CA -0.291 57.745 58.000 0.060 0.000 1.160 207 F CB 0.548 39.580 39.000 0.053 0.000 1.123 207 F HN 0.497 nan 8.300 nan 0.000 0.508 208 E N 3.196 123.461 120.200 0.110 0.000 2.280 208 E HA 0.255 4.606 4.350 0.001 0.000 0.264 208 E C 0.918 177.559 176.600 0.070 0.000 1.064 208 E CA -0.637 55.806 56.400 0.073 0.000 0.900 208 E CB 0.888 30.600 29.700 0.020 0.000 1.123 208 E HN 0.532 nan 8.360 nan 0.000 0.418 209 R N 1.191 121.722 120.500 0.052 0.000 2.152 209 R HA -0.124 4.217 4.340 0.001 0.000 0.232 209 R C 1.090 177.403 176.300 0.022 0.000 1.117 209 R CA 1.140 57.266 56.100 0.044 0.000 0.981 209 R CB -0.338 29.980 30.300 0.031 0.000 0.870 209 R HN 0.548 nan 8.270 nan 0.000 0.451 210 D N -1.066 119.336 120.400 0.003 0.000 2.349 210 D HA 0.018 4.658 4.640 0.001 0.000 0.224 210 D C 1.150 177.406 176.300 -0.074 0.000 1.029 210 D CA 0.904 54.895 54.000 -0.014 0.000 0.879 210 D CB 0.034 40.833 40.800 -0.001 0.000 0.906 210 D HN 0.288 nan 8.370 nan 0.000 0.528 211 G N -0.042 108.708 108.800 -0.082 0.000 2.195 211 G HA2 -0.252 3.708 3.960 0.001 0.000 0.224 211 G HA3 -0.252 3.708 3.960 0.001 0.000 0.224 211 G C 0.371 175.102 174.900 -0.282 0.000 0.990 211 G CA 0.258 45.273 45.100 -0.141 0.000 0.639 211 G HN 0.810 nan 8.290 nan 0.000 0.514 212 S N -0.565 114.962 115.700 -0.288 0.000 2.592 212 S HA 0.697 5.167 4.470 0.001 0.000 0.271 212 S C -0.068 174.409 174.600 -0.206 0.000 1.326 212 S CA -0.076 57.969 58.200 -0.258 0.000 1.024 212 S CB 2.438 65.557 63.200 -0.135 0.000 0.921 212 S HN 1.108 nan 8.310 nan 0.000 0.527 213 V N 2.341 122.135 119.914 -0.199 0.000 2.443 213 V HA 0.477 4.597 4.120 0.001 0.000 0.293 213 V C -0.068 175.980 176.094 -0.077 0.000 1.021 213 V CA -0.729 61.402 62.300 -0.283 0.000 0.848 213 V CB 1.224 32.785 31.823 -0.437 0.000 0.998 213 V HN 0.987 nan 8.190 nan 0.000 0.424 214 K N 3.783 124.158 120.400 -0.042 0.000 2.185 214 K HA 0.682 5.003 4.320 0.001 0.000 0.269 214 K C -0.889 175.729 176.600 0.030 0.000 0.987 214 K CA -0.474 55.812 56.287 -0.002 0.000 0.865 214 K CB 1.751 34.245 32.500 -0.012 0.000 1.090 214 K HN 0.482 nan 8.250 nan 0.000 0.450 215 V N 5.753 125.690 119.914 0.039 0.000 2.509 215 V HA 0.328 4.449 4.120 0.001 0.000 0.284 215 V C -0.076 176.012 176.094 -0.010 0.000 1.047 215 V CA -0.638 61.701 62.300 0.065 0.000 0.952 215 V CB 1.051 32.949 31.823 0.124 0.000 0.988 215 V HN 0.634 nan 8.190 nan 0.000 0.469 216 I N 3.332 123.950 120.570 0.080 0.000 2.647 216 I HA 0.926 5.096 4.170 0.001 0.000 0.295 216 I C 0.480 176.776 176.117 0.298 0.000 1.078 216 I CA 0.003 61.412 61.300 0.183 0.000 1.048 216 I CB 1.056 39.161 38.000 0.176 0.000 1.239 216 I HN 0.868 nan 8.210 nan 0.000 0.421 217 G N 4.792 113.874 108.800 0.471 0.000 2.337 217 G HA2 -0.142 3.819 3.960 0.001 0.000 0.197 217 G HA3 -0.142 3.819 3.960 0.001 0.000 0.197 217 G C 0.019 174.998 174.900 0.132 0.000 1.238 217 G CA 0.186 45.415 45.100 0.215 0.000 1.119 217 G HN 0.618 nan 8.290 nan 0.000 0.514 218 Q N -0.342 119.512 119.800 0.089 0.000 2.339 218 Q HA 0.352 4.692 4.340 0.001 0.000 0.205 218 Q C 1.495 177.534 176.000 0.065 0.000 0.925 218 Q CA 1.770 57.606 55.803 0.054 0.000 0.898 218 Q CB -0.154 28.611 28.738 0.045 0.000 1.013 218 Q HN 1.031 nan 8.270 nan 0.000 0.504 219 G N -0.376 108.477 108.800 0.088 0.000 3.286 219 G HA2 0.394 4.355 3.960 0.001 0.000 0.166 219 G HA3 0.394 4.355 3.960 0.001 0.000 0.166 219 G C -0.608 174.358 174.900 0.111 0.000 1.155 219 G CA 0.274 45.428 45.100 0.090 0.000 0.871 219 G HN 0.295 nan 8.290 nan 0.000 0.637 220 T N -2.876 111.759 114.554 0.135 0.000 2.916 220 T HA 0.669 5.019 4.350 0.001 0.000 0.292 220 T C -1.208 173.580 174.700 0.147 0.000 1.064 220 T CA -0.654 61.536 62.100 0.152 0.000 1.011 220 T CB 1.884 70.845 68.868 0.156 0.000 1.152 220 T HN 0.557 nan 8.240 nan 0.000 0.510 221 V N 1.811 121.793 119.914 0.114 0.000 2.487 221 V HA 0.560 4.681 4.120 0.001 0.000 0.298 221 V C -0.150 175.919 176.094 -0.040 0.000 1.028 221 V CA -0.799 61.473 62.300 -0.046 0.000 0.860 221 V CB 1.887 33.638 31.823 -0.121 0.000 0.991 221 V HN 1.082 nan 8.190 nan 0.000 0.427 222 S N 5.003 120.573 115.700 -0.217 0.000 2.429 222 S HA 0.648 5.118 4.470 0.001 0.000 0.302 222 S C -0.676 173.716 174.600 -0.346 0.000 1.115 222 S CA -0.259 57.872 58.200 -0.115 0.000 1.095 222 S CB 0.329 63.513 63.200 -0.027 0.000 0.987 222 S HN 0.473 nan 8.310 nan 0.000 0.474 223 F N 2.308 122.170 119.950 -0.147 0.000 2.385 223 F HA 0.408 4.936 4.527 0.001 0.000 0.360 223 F C 0.032 175.753 175.800 -0.131 0.000 1.122 223 F CA -0.761 57.096 58.000 -0.237 0.000 1.090 223 F CB 1.042 39.768 39.000 -0.457 0.000 1.150 223 F HN 0.179 nan 8.300 nan 0.000 0.472 224 V N 3.027 122.942 119.914 0.002 0.000 2.334 224 V HA 0.264 4.385 4.120 0.001 0.000 0.281 224 V C -0.815 175.307 176.094 0.047 0.000 1.016 224 V CA -0.565 61.756 62.300 0.035 0.000 0.832 224 V CB 1.418 33.249 31.823 0.014 0.000 0.999 224 V HN 0.559 nan 8.190 nan 0.000 0.439 225 D N 4.331 124.776 120.400 0.076 0.000 2.462 225 D HA 0.574 5.214 4.640 0.001 0.000 0.245 225 D C 0.350 176.696 176.300 0.077 0.000 1.122 225 D CA -0.374 53.676 54.000 0.085 0.000 0.864 225 D CB 2.063 42.935 40.800 0.119 0.000 1.098 225 D HN 0.543 nan 8.370 nan 0.000 0.541 226 A N 4.214 127.073 122.820 0.065 0.000 2.460 226 A HA 0.150 4.470 4.320 0.001 0.000 0.258 226 A C 1.680 179.294 177.584 0.050 0.000 1.300 226 A CA -0.214 51.856 52.037 0.055 0.000 0.913 226 A CB -0.017 19.007 19.000 0.040 0.000 1.031 226 A HN 0.540 nan 8.150 nan 0.000 0.512 227 R N -0.345 120.191 120.500 0.061 0.000 2.189 227 R HA -0.085 4.255 4.340 0.001 0.000 0.223 227 R C 0.351 176.681 176.300 0.049 0.000 1.092 227 R CA 1.342 57.476 56.100 0.056 0.000 0.989 227 R CB 0.010 30.351 30.300 0.068 0.000 0.876 227 R HN 0.357 nan 8.270 nan 0.000 0.457 228 D N -0.173 120.259 120.400 0.054 0.000 2.501 228 D HA 0.077 4.718 4.640 0.001 0.000 0.226 228 D C -0.266 176.068 176.300 0.058 0.000 1.198 228 D CA -0.205 53.826 54.000 0.051 0.000 0.830 228 D CB 0.235 41.066 40.800 0.051 0.000 1.014 228 D HN -0.025 nan 8.370 nan 0.000 0.496 229 M N 0.587 120.220 119.600 0.055 0.000 2.260 229 M HA -0.020 4.461 4.480 0.001 0.000 0.348 229 M C 1.179 177.522 176.300 0.071 0.000 1.342 229 M CA 0.334 55.673 55.300 0.064 0.000 1.040 229 M CB 0.881 33.502 32.600 0.035 0.000 1.810 229 M HN 0.054 nan 8.290 nan 0.000 0.453 230 S N 4.435 120.205 115.700 0.117 0.000 2.486 230 S HA 0.095 4.565 4.470 0.001 0.000 0.220 230 S C -0.204 174.509 174.600 0.190 0.000 1.011 230 S CA -0.026 58.257 58.200 0.139 0.000 0.921 230 S CB 0.086 63.381 63.200 0.158 0.000 0.785 230 S HN 0.816 nan 8.310 nan 0.000 0.517 231 Y N 0.072 120.354 120.300 -0.031 0.000 2.521 231 Y HA 0.477 5.027 4.550 0.000 0.000 0.326 231 Y C -1.249 174.487 175.900 -0.273 0.000 1.176 231 Y CA -0.508 57.496 58.100 -0.160 0.000 1.079 231 Y CB 1.292 39.621 38.460 -0.218 0.000 1.341 231 Y HN 0.055 nan 8.280 nan 0.000 0.456 232 T N 3.337 117.350 114.554 -0.901 0.000 2.916 232 T HA 0.257 4.608 4.350 0.001 0.000 0.305 232 T C -0.151 173.874 174.700 -1.126 0.000 1.119 232 T CA -0.418 61.221 62.100 -0.768 0.000 1.008 232 T CB 0.723 69.378 68.868 -0.354 0.000 1.129 232 T HN 0.786 nan 8.240 nan 0.000 0.480 233 N N 2.659 120.990 118.700 -0.615 0.000 2.461 233 N HA 0.133 4.873 4.740 0.001 0.000 0.188 233 N C 1.756 177.143 175.510 -0.205 0.000 1.134 233 N CA 0.736 53.594 53.050 -0.319 0.000 0.878 233 N CB -0.416 38.057 38.487 -0.024 0.000 0.972 233 N HN 0.602 nan 8.380 nan 0.000 0.456 234 A N 0.878 123.566 122.820 -0.219 0.000 1.927 234 A HA -0.050 4.270 4.320 0.001 0.000 0.220 234 A C 2.311 179.829 177.584 -0.110 0.000 1.185 234 A CA 2.027 53.983 52.037 -0.135 0.000 0.639 234 A CB -1.022 17.894 19.000 -0.139 0.000 0.820 234 A HN 0.498 nan 8.150 nan 0.000 0.451 235 A N -2.052 120.689 122.820 -0.131 0.000 2.208 235 A HA 0.364 4.684 4.320 0.001 0.000 0.209 235 A C 1.715 179.261 177.584 -0.063 0.000 1.161 235 A CA 0.948 52.930 52.037 -0.093 0.000 0.782 235 A CB -0.195 18.746 19.000 -0.097 0.000 0.816 235 A HN 0.374 nan 8.150 nan 0.000 0.477 236 L N -0.883 120.303 121.223 -0.063 0.000 2.515 236 L HA 0.155 4.495 4.340 0.001 0.000 0.223 236 L C 0.745 177.604 176.870 -0.018 0.000 1.079 236 L CA 0.812 55.634 54.840 -0.029 0.000 0.857 236 L CB 0.597 42.650 42.059 -0.010 0.000 1.050 236 L HN 0.319 nan 8.230 nan 0.000 0.476 237 V N -3.609 116.291 119.914 -0.023 0.000 3.019 237 V HA 0.920 5.041 4.120 0.001 0.000 0.317 237 V C 0.576 176.669 176.094 -0.002 0.000 1.094 237 V CA -0.686 61.607 62.300 -0.011 0.000 1.000 237 V CB 0.886 32.701 31.823 -0.015 0.000 1.060 237 V HN 0.048 nan 8.190 nan 0.000 0.443 238 G N 0.167 108.974 108.800 0.011 0.000 2.634 238 G HA2 0.475 4.435 3.960 0.001 0.000 0.255 238 G HA3 0.475 4.435 3.960 0.001 0.000 0.255 238 G C 0.962 175.884 174.900 0.037 0.000 1.205 238 G CA -0.178 44.936 45.100 0.022 0.000 0.884 238 G HN 1.629 nan 8.290 nan 0.000 0.549 239 A N 0.033 122.876 122.820 0.038 0.000 2.067 239 A HA -0.023 4.297 4.320 0.001 0.000 0.219 239 A C 1.889 179.522 177.584 0.082 0.000 1.158 239 A CA 1.041 53.106 52.037 0.047 0.000 0.661 239 A CB -0.133 18.887 19.000 0.033 0.000 0.801 239 A HN 0.591 nan 8.150 nan 0.000 0.452 240 N N -0.195 118.565 118.700 0.099 0.000 2.280 240 N HA 0.220 4.961 4.740 0.001 0.000 0.192 240 N C 0.349 176.032 175.510 0.288 0.000 1.109 240 N CA 0.594 53.736 53.050 0.154 0.000 0.855 240 N CB 0.338 38.888 38.487 0.106 0.000 0.974 240 N HN 0.434 nan 8.380 nan 0.000 0.482 241 A N 2.372 125.311 122.820 0.198 0.000 2.302 241 A HA 0.463 4.784 4.320 0.001 0.000 0.285 241 A C -2.247 175.382 177.584 0.075 0.000 1.105 241 A CA -1.319 50.786 52.037 0.114 0.000 0.816 241 A CB 0.347 19.359 19.000 0.019 0.000 1.067 241 A HN -0.078 nan 8.150 nan 0.000 0.489 242 P HA 0.233 nan 4.420 nan 0.000 0.271 242 P C -0.854 176.379 177.300 -0.111 0.000 1.216 242 P CA 0.190 63.077 63.100 -0.355 0.000 0.776 242 P CB 0.532 31.644 31.700 -0.980 0.000 0.881 243 L N 2.216 123.444 121.223 0.009 0.000 2.334 243 L HA 0.327 4.667 4.340 0.001 0.000 0.277 243 L C 1.045 177.921 176.870 0.011 0.000 1.075 243 L CA -0.363 54.482 54.840 0.008 0.000 0.804 243 L CB 1.162 43.244 42.059 0.039 0.000 1.174 243 L HN 0.453 nan 8.230 nan 0.000 0.438 244 S N 3.161 118.864 115.700 0.006 0.000 2.549 244 S HA 0.845 5.316 4.470 0.001 0.000 0.297 244 S C -0.787 173.815 174.600 0.002 0.000 1.115 244 S CA -0.812 57.425 58.200 0.062 0.000 1.059 244 S CB 1.841 65.126 63.200 0.141 0.000 1.046 244 S HN 0.377 nan 8.310 nan 0.000 0.506 245 L N 2.554 123.844 121.223 0.111 0.000 2.541 245 L HA 0.423 4.763 4.340 0.001 0.000 0.266 245 L C -0.647 176.379 176.870 0.259 0.000 0.966 245 L CA -0.288 54.601 54.840 0.081 0.000 0.871 245 L CB 1.589 43.691 42.059 0.071 0.000 1.232 245 L HN 0.847 nan 8.230 nan 0.000 0.408 246 H N 2.357 121.488 119.070 0.101 0.000 2.472 246 H HA 0.350 4.906 4.556 0.000 0.000 0.338 246 H C 0.113 175.485 175.328 0.074 0.000 1.133 246 H CA -0.985 55.120 56.048 0.096 0.000 1.216 246 H CB 1.303 31.143 29.762 0.131 0.000 1.497 246 H HN 0.628 nan 8.280 nan 0.000 0.500 247 N N 1.386 120.192 118.700 0.176 0.000 2.780 247 N HA -0.168 4.573 4.740 0.001 0.000 0.247 247 N C -1.619 173.947 175.510 0.095 0.000 1.076 247 N CA -0.005 53.112 53.050 0.111 0.000 0.688 247 N CB -0.846 37.703 38.487 0.104 0.000 0.957 247 N HN 0.303 nan 8.380 nan 0.000 0.551 248 L N 0.243 121.522 121.223 0.094 0.000 2.399 248 L HA 0.530 4.871 4.340 0.001 0.000 0.266 248 L C 0.984 177.901 176.870 0.078 0.000 1.114 248 L CA -0.053 54.837 54.840 0.084 0.000 0.804 248 L CB 1.089 43.200 42.059 0.087 0.000 1.146 248 L HN 0.258 nan 8.230 nan 0.000 0.451 249 R N 2.144 122.692 120.500 0.080 0.000 2.445 249 R HA 0.710 5.051 4.340 0.001 0.000 0.308 249 R C -1.642 174.716 176.300 0.097 0.000 0.961 249 R CA -0.471 55.678 56.100 0.082 0.000 0.862 249 R CB 0.996 31.347 30.300 0.084 0.000 1.144 249 R HN 0.464 nan 8.270 nan 0.000 0.447 250 L N 3.990 125.272 121.223 0.097 0.000 2.356 250 L HA 0.587 4.928 4.340 0.001 0.000 0.277 250 L C -1.496 175.448 176.870 0.123 0.000 0.996 250 L CA -0.212 54.697 54.840 0.115 0.000 0.822 250 L CB 1.912 44.038 42.059 0.112 0.000 1.256 250 L HN 0.698 nan 8.230 nan 0.000 0.413 251 N N 6.408 125.207 118.700 0.164 0.000 2.448 251 N HA 0.479 5.220 4.740 0.001 0.000 0.279 251 N C -1.267 174.386 175.510 0.239 0.000 1.025 251 N CA -0.277 52.873 53.050 0.168 0.000 0.898 251 N CB 2.237 40.814 38.487 0.149 0.000 1.303 251 N HN 0.536 nan 8.380 nan 0.000 0.495 252 I N 3.233 123.916 120.570 0.187 0.000 2.330 252 I HA 0.313 4.483 4.170 0.001 0.000 0.289 252 I C -0.642 175.583 176.117 0.180 0.000 1.001 252 I CA -0.607 60.815 61.300 0.204 0.000 1.193 252 I CB 1.071 39.174 38.000 0.171 0.000 1.345 252 I HN 0.152 nan 8.210 nan 0.000 0.461 253 L N 7.427 128.787 121.223 0.228 0.000 2.330 253 L HA 0.649 4.990 4.340 0.001 0.000 0.271 253 L C 0.062 177.031 176.870 0.166 0.000 1.013 253 L CA -0.575 54.381 54.840 0.192 0.000 0.816 253 L CB 2.016 44.227 42.059 0.254 0.000 1.287 253 L HN 0.394 nan 8.230 nan 0.000 0.435 254 V N -1.723 118.273 119.914 0.136 0.000 3.181 254 V HA 0.564 4.684 4.120 0.001 0.000 0.314 254 V C -0.136 176.050 176.094 0.153 0.000 1.173 254 V CA -1.086 61.298 62.300 0.141 0.000 1.052 254 V CB 1.242 33.138 31.823 0.123 0.000 1.123 254 V HN 0.778 nan 8.190 nan 0.000 0.454 255 H N 0.477 119.595 119.070 0.079 0.000 3.167 255 H HA 0.379 4.936 4.556 0.001 0.000 0.306 255 H C 1.302 176.673 175.328 0.072 0.000 0.965 255 H CA 2.308 58.401 56.048 0.076 0.000 1.408 255 H CB 0.257 30.058 29.762 0.065 0.000 1.406 255 H HN 1.652 nan 8.280 nan 0.000 0.576 256 G N 3.249 111.819 108.800 -0.384 0.000 2.241 256 G HA2 -0.265 3.696 3.960 0.001 0.000 0.244 256 G HA3 -0.265 3.696 3.960 0.001 0.000 0.244 256 G C 0.246 175.116 174.900 -0.051 0.000 0.998 256 G CA 0.278 45.248 45.100 -0.215 0.000 0.621 256 G HN 0.683 nan 8.290 nan 0.000 0.519 257 E N -0.241 119.962 120.200 0.005 0.000 2.349 257 E HA 0.557 4.908 4.350 0.001 0.000 0.262 257 E C -0.312 176.317 176.600 0.049 0.000 1.088 257 E CA -0.299 56.131 56.400 0.049 0.000 0.899 257 E CB 2.049 31.792 29.700 0.072 0.000 1.044 257 E HN 0.172 nan 8.360 nan 0.000 0.420 258 V N 1.994 121.953 119.914 0.075 0.000 2.709 258 V HA 0.198 4.319 4.120 0.001 0.000 0.308 258 V C -1.376 174.755 176.094 0.061 0.000 1.062 258 V CA -0.877 61.467 62.300 0.072 0.000 0.901 258 V CB 1.406 33.282 31.823 0.088 0.000 1.003 258 V HN 0.583 nan 8.190 nan 0.000 0.425 259 Y N 3.717 123.894 120.300 -0.206 0.000 2.331 259 Y HA 0.493 5.044 4.550 0.001 0.000 0.338 259 Y C -0.001 175.813 175.900 -0.144 0.000 0.992 259 Y CA -0.407 57.476 58.100 -0.362 0.000 1.121 259 Y CB 0.898 38.709 38.460 -1.080 0.000 1.184 259 Y HN 0.732 nan 8.280 nan 0.000 0.469 260 H N 6.700 125.501 119.070 -0.449 0.000 2.594 260 H HA 0.171 4.728 4.556 0.001 0.000 0.304 260 H C 0.246 175.413 175.328 -0.269 0.000 1.068 260 H CA 0.163 56.092 56.048 -0.197 0.000 1.308 260 H CB 1.408 31.167 29.762 -0.006 0.000 1.409 260 H HN 0.971 nan 8.280 nan 0.000 0.460 261 Q N 2.896 122.612 119.800 -0.140 0.000 2.123 261 Q HA -0.078 4.263 4.340 0.001 0.000 0.199 261 Q C 2.068 178.137 176.000 0.115 0.000 0.966 261 Q CA 1.183 57.045 55.803 0.099 0.000 0.845 261 Q CB 0.541 29.355 28.738 0.127 0.000 0.907 261 Q HN 0.478 nan 8.270 nan 0.000 0.439 262 V N 1.252 121.258 119.914 0.154 0.000 2.379 262 V HA -0.227 3.893 4.120 0.001 0.000 0.245 262 V C 1.875 178.068 176.094 0.165 0.000 1.044 262 V CA 1.724 64.139 62.300 0.192 0.000 1.036 262 V CB -0.365 31.601 31.823 0.237 0.000 0.664 262 V HN 0.263 nan 8.190 nan 0.000 0.453 263 K N -0.449 120.087 120.400 0.226 0.000 2.288 263 K HA -0.039 4.282 4.320 0.001 0.000 0.201 263 K C 0.517 177.091 176.600 -0.043 0.000 1.048 263 K CA 0.346 56.654 56.287 0.034 0.000 0.956 263 K CB -0.094 32.393 32.500 -0.021 0.000 0.746 263 K HN 0.503 nan 8.250 nan 0.000 0.461 264 Q N 0.485 120.230 119.800 -0.091 0.000 2.468 264 Q HA -0.197 4.144 4.340 0.001 0.000 0.289 264 Q C -0.841 174.950 176.000 -0.349 0.000 1.299 264 Q CA 0.599 56.317 55.803 -0.141 0.000 0.838 264 Q CB -0.893 27.872 28.738 0.045 0.000 1.195 264 Q HN 0.182 nan 8.270 nan 0.000 0.456 265 R N -1.004 119.073 120.500 -0.704 0.000 2.739 265 R HA 0.805 5.145 4.340 0.001 0.000 0.271 265 R C -0.789 174.935 176.300 -0.960 0.000 1.010 265 R CA -0.147 55.541 56.100 -0.687 0.000 0.897 265 R CB 1.566 31.530 30.300 -0.561 0.000 1.236 265 R HN 0.154 nan 8.270 nan 0.000 0.466 266 A N 1.539 123.895 122.820 -0.774 0.000 2.294 266 A HA 0.899 5.220 4.320 0.001 0.000 0.330 266 A C -1.169 175.894 177.584 -0.869 0.000 1.133 266 A CA -0.353 51.347 52.037 -0.562 0.000 0.836 266 A CB 0.704 19.572 19.000 -0.220 0.000 1.190 266 A HN 0.445 nan 8.150 nan 0.000 0.492 267 F N 0.378 120.272 119.950 -0.093 0.000 2.588 267 F HA 0.554 5.081 4.527 -0.000 0.000 0.310 267 F C -2.166 173.615 175.800 -0.032 0.000 1.082 267 F CA -1.963 56.000 58.000 -0.062 0.000 0.929 267 F CB 2.074 41.033 39.000 -0.069 0.000 1.254 267 F HN 0.347 nan 8.300 nan 0.000 0.455 268 P HA 0.205 nan 4.420 nan 0.000 0.273 268 P C -0.092 177.262 177.300 0.090 0.000 1.250 268 P CA -0.442 62.717 63.100 0.099 0.000 0.793 268 P CB 0.761 32.507 31.700 0.078 0.000 1.011 269 R N 0.000 120.539 120.500 0.066 0.000 2.786 269 R HA 0.000 4.341 4.340 0.001 0.000 0.208 269 R CA 0.000 56.130 56.100 0.049 0.000 0.921 269 R CB 0.000 30.334 30.300 0.057 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535