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 2dg0_1_L DATA FIRST_RESID 5 DATA SEQUENCE QQDLPTLFYS GKSNSAVPII SESELQTITA EPWLEISKKG LQLEGLNFDR DATA SEQUENCE QGQLFLLDVF EGNIFKINPE TKEIKRPFVS HKANPAAIKI HKDGRLFVCY DATA SEQUENCE LGDFKSTGGI FAATENGDNL QDIIEDLSTA YCIDDXVFDS KGGFYFTDFR DATA SEQUENCE GYSTNPLGGV YYVSPDFRTV TPIIQNISVA NGIALSTDEK VLWVTETTAN DATA SEQUENCE RLHRIALEDD GVTIQPFGAT IPYYFTGHEG PDSCCIDSDD NLYVAXYGQG DATA SEQUENCE RVLVFNKRGY PIGQILIPGR DEGHXLRSTH PQFIPGTNQL IICSNDIEXG DATA SEQUENCE GGSXLYTVNG FAKGHQSFQF Q 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.016 176.000 0.027 0.000 1.003 5 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 5 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 6 Q N 1.887 121.706 119.800 0.031 0.000 2.736 6 Q HA 0.371 4.711 4.340 -0.000 0.000 0.273 6 Q C -1.652 174.369 176.000 0.034 0.000 0.948 6 Q CA 0.172 55.997 55.803 0.037 0.000 0.854 6 Q CB 1.193 29.950 28.738 0.032 0.000 1.569 6 Q HN 0.770 nan 8.270 nan 0.000 0.405 7 D N 1.796 122.218 120.400 0.037 0.000 2.805 7 D HA 0.353 4.992 4.640 -0.000 0.000 0.119 7 D C -0.057 176.257 176.300 0.024 0.000 1.340 7 D CA -0.135 53.883 54.000 0.029 0.000 1.526 7 D CB 0.369 41.183 40.800 0.024 0.000 1.924 7 D HN 0.418 nan 8.370 nan 0.000 0.210 8 L N 1.646 122.874 121.223 0.007 0.000 2.344 8 L HA 0.508 4.848 4.340 -0.000 0.000 0.272 8 L C -2.231 174.621 176.870 -0.030 0.000 1.035 8 L CA -1.959 52.876 54.840 -0.009 0.000 0.807 8 L CB 1.538 43.580 42.059 -0.029 0.000 1.237 8 L HN 0.117 nan 8.230 nan 0.000 0.442 9 P HA 0.038 nan 4.420 nan 0.000 0.263 9 P C -0.833 176.384 177.300 -0.138 0.000 1.195 9 P CA 0.115 63.187 63.100 -0.047 0.000 0.762 9 P CB 0.493 32.173 31.700 -0.034 0.000 0.799 10 T N 3.504 117.929 114.554 -0.215 0.000 2.908 10 T HA 0.494 4.844 4.350 -0.000 0.000 0.290 10 T C 0.043 174.316 174.700 -0.712 0.000 1.034 10 T CA -0.594 61.200 62.100 -0.509 0.000 1.010 10 T CB 1.070 69.499 68.868 -0.732 0.000 1.068 10 T HN 0.190 nan 8.240 nan 0.000 0.481 11 L N 2.695 123.403 121.223 -0.859 0.000 2.275 11 L HA 0.580 4.920 4.340 -0.000 0.000 0.288 11 L C -1.021 175.187 176.870 -1.103 0.000 1.046 11 L CA -0.595 53.655 54.840 -0.984 0.000 0.805 11 L CB 0.503 41.678 42.059 -1.473 0.000 1.193 11 L HN 0.541 nan 8.230 nan 0.000 0.426 12 F N 0.974 120.708 119.950 -0.359 0.000 2.556 12 F HA 0.345 4.872 4.527 -0.000 0.000 0.327 12 F C -0.094 175.752 175.800 0.078 0.000 1.059 12 F CA -0.607 57.310 58.000 -0.137 0.000 0.953 12 F CB 1.026 40.006 39.000 -0.033 0.000 1.227 12 F HN 0.198 nan 8.300 nan 0.000 0.478 13 Y N 1.354 121.926 120.300 0.452 0.000 2.724 13 Y HA 0.265 4.815 4.550 -0.000 0.000 0.354 13 Y C 0.446 176.467 175.900 0.201 0.000 1.270 13 Y CA -0.484 57.803 58.100 0.312 0.000 1.902 13 Y CB -0.336 38.249 38.460 0.207 0.000 1.981 13 Y HN 0.452 nan 8.280 nan 0.000 0.428 14 S N -0.523 115.369 115.700 0.320 0.000 2.600 14 S HA 0.860 5.330 4.470 -0.000 0.000 0.300 14 S C 0.612 175.298 174.600 0.143 0.000 1.087 14 S CA -0.356 57.955 58.200 0.185 0.000 0.965 14 S CB 1.842 65.120 63.200 0.129 0.000 1.089 14 S HN 0.816 nan 8.310 nan 0.000 0.496 15 G N 2.483 111.336 108.800 0.088 0.000 2.614 15 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.303 15 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.303 15 G C 0.601 175.536 174.900 0.059 0.000 1.270 15 G CA 0.515 45.652 45.100 0.062 0.000 0.988 15 G HN 0.755 nan 8.290 nan 0.000 0.551 16 K N 0.534 120.962 120.400 0.048 0.000 2.360 16 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 16 K C 2.781 179.402 176.600 0.036 0.000 1.046 16 K CA 1.319 57.624 56.287 0.030 0.000 0.945 16 K CB -0.414 32.102 32.500 0.026 0.000 0.750 16 K HN 0.327 nan 8.250 nan 0.000 0.464 17 S N 1.016 116.767 115.700 0.085 0.000 2.515 17 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 17 S C 1.462 176.139 174.600 0.128 0.000 0.987 17 S CA 0.497 58.759 58.200 0.104 0.000 0.936 17 S CB -0.112 63.239 63.200 0.252 0.000 0.766 17 S HN 0.430 nan 8.310 nan 0.000 0.528 18 N N 0.756 119.528 118.700 0.120 0.000 2.236 18 N HA 0.092 4.832 4.740 -0.000 0.000 0.196 18 N C 0.269 175.761 175.510 -0.031 0.000 1.114 18 N CA -0.123 52.972 53.050 0.076 0.000 0.859 18 N CB 0.293 38.834 38.487 0.091 0.000 0.982 18 N HN 0.178 nan 8.380 nan 0.000 0.493 19 S N -0.556 115.120 115.700 -0.040 0.000 2.601 19 S HA 0.410 4.880 4.470 -0.000 0.000 0.271 19 S C 1.185 175.704 174.600 -0.136 0.000 1.305 19 S CA -0.224 57.925 58.200 -0.086 0.000 1.022 19 S CB 1.609 64.757 63.200 -0.087 0.000 0.940 19 S HN 0.290 nan 8.310 nan 0.000 0.525 20 A N 2.909 125.633 122.820 -0.161 0.000 1.929 20 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 20 A C 1.024 178.382 177.584 -0.378 0.000 1.176 20 A CA 1.384 53.309 52.037 -0.187 0.000 0.628 20 A CB -0.463 18.453 19.000 -0.140 0.000 0.816 20 A HN 1.521 nan 8.150 nan 0.000 0.444 21 V N -2.475 117.131 119.914 -0.513 0.000 2.468 21 V HA 0.340 4.460 4.120 -0.000 0.000 0.256 21 V C -2.989 172.711 176.094 -0.656 0.000 0.998 21 V CA -2.136 59.504 62.300 -1.100 0.000 1.114 21 V CB 0.423 31.802 31.823 -0.740 0.000 1.378 21 V HN 0.261 nan 8.190 nan 0.000 0.573 22 P HA 0.321 nan 4.420 nan 0.000 0.267 22 P C -0.269 177.070 177.300 0.064 0.000 1.205 22 P CA 0.283 63.326 63.100 -0.094 0.000 0.765 22 P CB 1.562 33.243 31.700 -0.032 0.000 0.828 23 I N 5.481 126.086 120.570 0.058 0.000 2.306 23 I HA 0.445 4.615 4.170 -0.000 0.000 0.288 23 I C 0.614 176.780 176.117 0.083 0.000 1.036 23 I CA -0.301 61.061 61.300 0.103 0.000 1.221 23 I CB 0.413 38.454 38.000 0.068 0.000 1.385 23 I HN 0.350 nan 8.210 nan 0.000 0.472 24 I N 3.816 124.450 120.570 0.106 0.000 2.882 24 I HA 0.323 4.493 4.170 -0.000 0.000 0.298 24 I C -0.915 175.258 176.117 0.093 0.000 1.462 24 I CA -0.119 61.229 61.300 0.080 0.000 1.000 24 I CB 2.318 40.355 38.000 0.062 0.000 1.340 24 I HN 0.358 nan 8.210 nan 0.000 0.462 25 S N 3.551 119.293 115.700 0.071 0.000 2.654 25 S HA 0.314 4.783 4.470 -0.000 0.000 0.283 25 S C 0.715 175.358 174.600 0.071 0.000 1.180 25 S CA -0.662 57.584 58.200 0.076 0.000 1.021 25 S CB 1.743 64.975 63.200 0.054 0.000 1.018 25 S HN 0.696 nan 8.310 nan 0.000 0.532 26 E N 1.400 121.654 120.200 0.091 0.000 2.130 26 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 26 E C 1.961 178.587 176.600 0.044 0.000 0.998 26 E CA 1.629 58.073 56.400 0.074 0.000 0.806 26 E CB -0.215 29.552 29.700 0.111 0.000 0.738 26 E HN 0.714 nan 8.360 nan 0.000 0.459 27 S N 0.609 116.335 115.700 0.043 0.000 2.474 27 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 27 S C 1.457 176.072 174.600 0.025 0.000 0.997 27 S CA 0.978 59.196 58.200 0.031 0.000 0.949 27 S CB -0.014 63.203 63.200 0.029 0.000 0.766 27 S HN 0.165 nan 8.310 nan 0.000 0.517 28 E N 0.407 120.623 120.200 0.027 0.000 2.498 28 E HA 0.392 4.742 4.350 -0.000 0.000 0.203 28 E C -0.130 176.483 176.600 0.023 0.000 1.013 28 E CA -0.268 56.147 56.400 0.025 0.000 0.927 28 E CB 0.173 29.890 29.700 0.028 0.000 1.012 28 E HN 0.498 nan 8.360 nan 0.000 0.482 29 L N 1.953 123.186 121.223 0.016 0.000 2.483 29 L HA 0.006 4.346 4.340 -0.000 0.000 0.276 29 L C 0.800 177.679 176.870 0.015 0.000 1.213 29 L CA 0.027 54.871 54.840 0.006 0.000 0.843 29 L CB 0.352 42.396 42.059 -0.026 0.000 1.107 29 L HN 0.197 nan 8.230 nan 0.000 0.487 30 Q N 2.280 122.101 119.800 0.033 0.000 2.247 30 Q HA 0.040 4.380 4.340 -0.000 0.000 0.288 30 Q C -1.015 174.989 176.000 0.006 0.000 1.079 30 Q CA 0.309 56.136 55.803 0.040 0.000 0.932 30 Q CB 0.465 29.252 28.738 0.082 0.000 1.133 30 Q HN 0.606 nan 8.270 nan 0.000 0.377 31 T N 5.864 120.417 114.554 -0.002 0.000 2.887 31 T HA 0.685 5.035 4.350 -0.000 0.000 0.288 31 T C -0.367 174.317 174.700 -0.027 0.000 1.021 31 T CA -0.667 61.421 62.100 -0.021 0.000 1.000 31 T CB 0.874 69.735 68.868 -0.012 0.000 1.034 31 T HN 0.660 nan 8.240 nan 0.000 0.467 32 I N -1.424 119.119 120.570 -0.046 0.000 2.994 32 I HA 0.747 4.917 4.170 -0.000 0.000 0.306 32 I C -0.967 175.123 176.117 -0.045 0.000 1.195 32 I CA -0.987 60.286 61.300 -0.045 0.000 1.001 32 I CB 2.581 40.537 38.000 -0.074 0.000 1.244 32 I HN 0.366 nan 8.210 nan 0.000 0.437 33 T N 3.093 117.627 114.554 -0.033 0.000 2.770 33 T HA 0.659 5.009 4.350 -0.000 0.000 0.283 33 T C 0.204 174.891 174.700 -0.022 0.000 0.988 33 T CA -0.353 61.727 62.100 -0.034 0.000 0.957 33 T CB 1.370 70.227 68.868 -0.018 0.000 0.930 33 T HN 0.827 nan 8.240 nan 0.000 0.443 34 A N 3.638 126.437 122.820 -0.035 0.000 2.425 34 A HA 0.402 4.722 4.320 -0.000 0.000 0.242 34 A C 0.311 177.972 177.584 0.128 0.000 1.077 34 A CA -0.250 51.800 52.037 0.022 0.000 0.781 34 A CB 0.221 19.227 19.000 0.009 0.000 1.020 34 A HN 0.835 nan 8.150 nan 0.000 0.494 35 E N 1.039 121.341 120.200 0.171 0.000 2.212 35 E HA 0.395 4.745 4.350 -0.000 0.000 0.270 35 E C -2.597 174.151 176.600 0.247 0.000 0.956 35 E CA -2.007 54.511 56.400 0.196 0.000 0.825 35 E CB 1.194 30.962 29.700 0.112 0.000 1.167 35 E HN 0.397 nan 8.360 nan 0.000 0.400 36 P HA -0.089 nan 4.420 nan 0.000 0.265 36 P C -0.796 176.525 177.300 0.035 0.000 1.193 36 P CA 0.337 63.372 63.100 -0.108 0.000 0.765 36 P CB 0.435 32.075 31.700 -0.101 0.000 0.823 37 W N 5.096 126.259 121.300 -0.229 0.000 3.298 37 W HA 0.366 5.025 4.660 -0.000 0.000 0.239 37 W C -0.996 175.442 176.519 -0.135 0.000 1.082 37 W CA 0.463 57.729 57.345 -0.131 0.000 1.711 37 W CB 0.706 30.113 29.460 -0.089 0.000 0.944 37 W HN 0.117 nan 8.180 nan 0.000 0.712 38 L N 2.520 123.653 121.223 -0.150 0.000 2.710 38 L HA 0.267 4.607 4.340 -0.000 0.000 0.262 38 L C -1.135 175.608 176.870 -0.212 0.000 0.940 38 L CA -0.261 54.389 54.840 -0.316 0.000 0.944 38 L CB 1.462 43.194 42.059 -0.544 0.000 1.348 38 L HN 0.001 nan 8.230 nan 0.000 0.425 39 E N 4.308 124.383 120.200 -0.207 0.000 2.290 39 E HA 0.170 4.520 4.350 -0.000 0.000 0.277 39 E C 0.525 177.023 176.600 -0.170 0.000 1.035 39 E CA -0.533 55.762 56.400 -0.174 0.000 0.873 39 E CB 0.992 30.608 29.700 -0.140 0.000 1.029 39 E HN 0.591 nan 8.360 nan 0.000 0.419 40 I N 2.244 122.703 120.570 -0.185 0.000 2.852 40 I HA 0.009 4.179 4.170 -0.000 0.000 0.264 40 I C 0.950 176.970 176.117 -0.163 0.000 1.179 40 I CA 0.722 61.877 61.300 -0.243 0.000 1.480 40 I CB -0.331 37.428 38.000 -0.402 0.000 1.111 40 I HN 0.369 nan 8.210 nan 0.000 0.441 41 S N -0.366 115.269 115.700 -0.109 0.000 2.586 41 S HA 0.252 4.722 4.470 -0.000 0.000 0.277 41 S C 0.286 174.867 174.600 -0.031 0.000 1.131 41 S CA -0.630 57.541 58.200 -0.048 0.000 0.848 41 S CB 1.137 64.329 63.200 -0.014 0.000 1.091 41 S HN -0.021 nan 8.310 nan 0.000 0.453 42 K N 1.494 121.886 120.400 -0.013 0.000 2.365 42 K HA 0.146 4.466 4.320 -0.000 0.000 0.197 42 K C 0.706 177.314 176.600 0.014 0.000 1.042 42 K CA 0.317 56.601 56.287 -0.005 0.000 0.987 42 K CB -0.229 32.269 32.500 -0.002 0.000 0.779 42 K HN 0.437 nan 8.250 nan 0.000 0.484 43 K N 0.960 121.373 120.400 0.023 0.000 2.126 43 K HA 0.202 4.522 4.320 -0.000 0.000 0.257 43 K C -0.045 176.584 176.600 0.048 0.000 1.007 43 K CA -0.184 56.128 56.287 0.042 0.000 0.928 43 K CB 0.923 33.455 32.500 0.054 0.000 1.013 43 K HN 0.048 nan 8.250 nan 0.000 0.473 44 G N 3.732 112.574 108.800 0.070 0.000 2.394 44 G HA2 0.363 4.323 3.960 -0.000 0.000 0.298 44 G HA3 0.363 4.323 3.960 -0.000 0.000 0.298 44 G C -0.644 174.314 174.900 0.097 0.000 1.087 44 G CA -0.421 44.729 45.100 0.083 0.000 1.035 44 G HN 0.403 nan 8.290 nan 0.000 0.420 45 L N 1.601 122.858 121.223 0.056 0.000 2.346 45 L HA 0.357 4.697 4.340 -0.000 0.000 0.274 45 L C 0.151 176.996 176.870 -0.042 0.000 1.007 45 L CA -1.079 53.782 54.840 0.035 0.000 0.818 45 L CB 2.504 44.584 42.059 0.034 0.000 1.284 45 L HN 0.409 nan 8.230 nan 0.000 0.424 46 Q N 3.098 122.789 119.800 -0.182 0.000 2.837 46 Q HA 0.294 4.634 4.340 -0.000 0.000 0.235 46 Q C -0.748 175.140 176.000 -0.187 0.000 1.348 46 Q CA 0.037 55.654 55.803 -0.310 0.000 0.990 46 Q CB -0.268 27.904 28.738 -0.943 0.000 1.570 46 Q HN 0.436 nan 8.270 nan 0.000 0.575 47 L N 2.089 123.259 121.223 -0.088 0.000 2.514 47 L HA 0.185 4.525 4.340 -0.000 0.000 0.280 47 L C 0.639 177.489 176.870 -0.035 0.000 1.223 47 L CA 0.576 55.377 54.840 -0.065 0.000 0.864 47 L CB 0.273 42.292 42.059 -0.067 0.000 1.118 47 L HN 0.547 nan 8.230 nan 0.000 0.494 48 E N 0.522 120.701 120.200 -0.034 0.000 2.432 48 E HA 0.240 4.590 4.350 -0.000 0.000 0.279 48 E C -0.240 176.304 176.600 -0.093 0.000 1.099 48 E CA 0.107 56.500 56.400 -0.011 0.000 0.859 48 E CB 1.774 31.464 29.700 -0.016 0.000 1.402 48 E HN 0.649 nan 8.360 nan 0.000 0.451 49 G N 1.532 110.222 108.800 -0.184 0.000 2.338 49 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.296 49 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.296 49 G C 0.122 174.762 174.900 -0.433 0.000 1.040 49 G CA 0.819 45.703 45.100 -0.360 0.000 1.004 49 G HN 0.189 nan 8.290 nan 0.000 0.509 50 L N 0.029 120.850 121.223 -0.670 0.000 2.456 50 L HA 0.361 4.701 4.340 -0.000 0.000 0.272 50 L C 0.853 177.579 176.870 -0.241 0.000 1.189 50 L CA 0.052 54.675 54.840 -0.361 0.000 0.846 50 L CB 0.689 42.604 42.059 -0.239 0.000 1.111 50 L HN 0.449 nan 8.230 nan 0.000 0.475 51 N N 1.894 120.496 118.700 -0.163 0.000 2.827 51 N HA 0.288 5.028 4.740 -0.000 0.000 0.248 51 N C -1.659 173.868 175.510 0.027 0.000 1.074 51 N CA -0.550 52.519 53.050 0.030 0.000 1.042 51 N CB 1.268 39.793 38.487 0.064 0.000 1.684 51 N HN 0.187 nan 8.380 nan 0.000 0.542 52 F N 1.423 121.520 119.950 0.245 0.000 2.397 52 F HA 0.275 4.802 4.527 -0.000 0.000 0.331 52 F C 0.978 176.930 175.800 0.253 0.000 1.090 52 F CA -0.392 57.786 58.000 0.296 0.000 1.065 52 F CB 0.909 40.103 39.000 0.324 0.000 1.184 52 F HN 0.449 nan 8.300 nan 0.000 0.499 53 D N 0.555 121.243 120.400 0.479 0.000 2.451 53 D HA 0.190 4.830 4.640 -0.000 0.000 0.259 53 D C 1.149 177.602 176.300 0.254 0.000 1.201 53 D CA -0.651 53.517 54.000 0.281 0.000 1.028 53 D CB 0.465 41.498 40.800 0.388 0.000 1.095 53 D HN 0.508 nan 8.370 nan 0.000 0.539 54 R N -1.171 119.400 120.500 0.118 0.000 2.200 54 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 54 R C 1.174 177.633 176.300 0.264 0.000 1.127 54 R CA 1.087 57.309 56.100 0.204 0.000 0.989 54 R CB 0.030 30.385 30.300 0.091 0.000 0.869 54 R HN 0.417 nan 8.270 nan 0.000 0.459 55 Q N -0.838 119.100 119.800 0.229 0.000 2.403 55 Q HA 0.102 4.442 4.340 -0.000 0.000 0.203 55 Q C 0.941 177.070 176.000 0.214 0.000 0.932 55 Q CA 0.835 56.752 55.803 0.191 0.000 0.945 55 Q CB 0.935 29.770 28.738 0.162 0.000 1.045 55 Q HN 0.576 nan 8.270 nan 0.000 0.511 56 G N 0.967 109.949 108.800 0.304 0.000 2.143 56 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 56 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 56 G C 0.002 175.148 174.900 0.409 0.000 0.991 56 G CA -0.033 45.254 45.100 0.312 0.000 0.689 56 G HN 0.214 nan 8.290 nan 0.000 0.522 57 Q N -0.191 119.818 119.800 0.348 0.000 2.259 57 Q HA 0.509 4.849 4.340 -0.000 0.000 0.249 57 Q C 0.322 176.392 176.000 0.117 0.000 0.914 57 Q CA -0.720 55.198 55.803 0.192 0.000 0.904 57 Q CB 1.857 30.610 28.738 0.025 0.000 1.213 57 Q HN 0.329 nan 8.270 nan 0.000 0.428 58 L N 3.665 124.821 121.223 -0.112 0.000 2.276 58 L HA 0.427 4.767 4.340 -0.000 0.000 0.286 58 L C -1.254 175.345 176.870 -0.452 0.000 1.061 58 L CA -0.100 54.449 54.840 -0.485 0.000 0.807 58 L CB -0.106 41.687 42.059 -0.443 0.000 1.177 58 L HN 0.482 nan 8.230 nan 0.000 0.429 59 F N 5.992 125.802 119.950 -0.233 0.000 2.480 59 F HA 0.675 5.202 4.527 -0.000 0.000 0.329 59 F C 0.419 176.140 175.800 -0.132 0.000 1.091 59 F CA -0.440 57.499 58.000 -0.101 0.000 0.972 59 F CB 1.779 40.752 39.000 -0.045 0.000 1.150 59 F HN 0.481 nan 8.300 nan 0.000 0.467 60 L N 1.782 123.089 121.223 0.142 0.000 2.828 60 L HA 0.927 5.267 4.340 -0.000 0.000 0.264 60 L C -2.028 174.948 176.870 0.176 0.000 1.106 60 L CA -1.334 53.541 54.840 0.058 0.000 0.955 60 L CB 2.204 44.237 42.059 -0.042 0.000 1.558 60 L HN 0.522 nan 8.230 nan 0.000 0.386 61 L N -1.921 119.381 121.223 0.131 0.000 2.801 61 L HA 0.768 5.108 4.340 -0.000 0.000 0.264 61 L C -1.911 175.047 176.870 0.146 0.000 1.086 61 L CA -0.464 54.496 54.840 0.200 0.000 0.920 61 L CB 1.363 43.445 42.059 0.039 0.000 1.529 61 L HN 0.778 nan 8.230 nan 0.000 0.399 62 D N -0.240 120.256 120.400 0.161 0.000 2.505 62 D HA 0.367 5.007 4.640 -0.000 0.000 0.249 62 D C 0.408 176.695 176.300 -0.022 0.000 1.082 62 D CA -0.547 53.482 54.000 0.048 0.000 0.839 62 D CB 2.402 43.276 40.800 0.124 0.000 1.317 62 D HN 0.364 nan 8.370 nan 0.000 0.497 63 V N 2.663 122.488 119.914 -0.149 0.000 2.255 63 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 63 V C 2.196 178.352 176.094 0.103 0.000 1.051 63 V CA 1.498 63.743 62.300 -0.091 0.000 1.018 63 V CB -0.920 30.783 31.823 -0.200 0.000 0.641 63 V HN 0.603 nan 8.190 nan 0.000 0.445 64 F N 0.189 120.189 119.950 0.083 0.000 2.171 64 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 64 F C 2.514 178.341 175.800 0.044 0.000 1.090 64 F CA 1.390 59.434 58.000 0.073 0.000 1.293 64 F CB -0.116 38.936 39.000 0.087 0.000 1.013 64 F HN 0.213 nan 8.300 nan 0.000 0.486 65 E N -0.788 119.538 120.200 0.209 0.000 2.431 65 E HA 0.130 4.480 4.350 -0.000 0.000 0.200 65 E C 1.600 178.229 176.600 0.047 0.000 0.995 65 E CA 0.427 56.896 56.400 0.114 0.000 0.915 65 E CB 0.560 30.321 29.700 0.102 0.000 0.930 65 E HN 0.402 nan 8.360 nan 0.000 0.496 66 G N 2.147 110.970 108.800 0.039 0.000 2.162 66 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 66 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 66 G C 0.021 174.865 174.900 -0.092 0.000 0.976 66 G CA 0.009 45.102 45.100 -0.012 0.000 0.655 66 G HN 0.152 nan 8.290 nan 0.000 0.533 67 N N 0.119 118.748 118.700 -0.118 0.000 2.441 67 N HA 0.337 5.077 4.740 -0.000 0.000 0.251 67 N C 0.303 175.553 175.510 -0.434 0.000 1.242 67 N CA 0.502 53.345 53.050 -0.346 0.000 0.898 67 N CB 0.764 38.959 38.487 -0.486 0.000 1.100 67 N HN 0.342 nan 8.380 nan 0.000 0.443 68 I N 2.701 122.894 120.570 -0.629 0.000 2.410 68 I HA 0.303 4.473 4.170 -0.000 0.000 0.286 68 I C -0.761 175.082 176.117 -0.458 0.000 1.009 68 I CA -0.593 60.423 61.300 -0.475 0.000 1.111 68 I CB 0.678 38.231 38.000 -0.744 0.000 1.262 68 I HN 0.197 nan 8.210 nan 0.000 0.443 69 F N 5.042 124.948 119.950 -0.074 0.000 2.458 69 F HA 0.537 5.064 4.527 -0.000 0.000 0.330 69 F C 0.251 175.985 175.800 -0.109 0.000 1.082 69 F CA -0.843 57.114 58.000 -0.071 0.000 0.995 69 F CB 1.322 40.273 39.000 -0.082 0.000 1.170 69 F HN 0.262 nan 8.300 nan 0.000 0.478 70 K N 3.401 123.789 120.400 -0.019 0.000 2.376 70 K HA 0.706 5.026 4.320 -0.000 0.000 0.257 70 K C -1.606 174.865 176.600 -0.215 0.000 0.939 70 K CA -0.331 55.722 56.287 -0.390 0.000 0.809 70 K CB 1.165 33.397 32.500 -0.446 0.000 1.121 70 K HN 0.706 nan 8.250 nan 0.000 0.425 71 I N 2.824 123.248 120.570 -0.243 0.000 2.569 71 I HA 0.224 4.394 4.170 -0.000 0.000 0.296 71 I C -0.402 175.679 176.117 -0.061 0.000 1.028 71 I CA -1.117 60.117 61.300 -0.111 0.000 1.082 71 I CB 1.939 39.903 38.000 -0.061 0.000 1.264 71 I HN 0.567 nan 8.210 nan 0.000 0.429 72 N N 7.776 126.457 118.700 -0.032 0.000 2.437 72 N HA 0.220 4.960 4.740 -0.000 0.000 0.243 72 N C -1.745 173.804 175.510 0.065 0.000 1.041 72 N CA -1.960 51.103 53.050 0.022 0.000 0.940 72 N CB 1.551 40.037 38.487 -0.002 0.000 1.133 72 N HN 0.332 nan 8.380 nan 0.000 0.506 73 P HA -0.150 nan 4.420 nan 0.000 0.221 73 P C 0.760 178.189 177.300 0.215 0.000 1.145 73 P CA 1.077 64.407 63.100 0.383 0.000 0.795 73 P CB 0.729 32.751 31.700 0.537 0.000 0.775 74 E N 0.673 120.944 120.200 0.118 0.000 2.021 74 E HA -0.103 4.247 4.350 -0.000 0.000 0.189 74 E C 2.049 178.649 176.600 0.000 0.000 0.980 74 E CA 2.144 58.584 56.400 0.066 0.000 0.803 74 E CB -0.885 28.849 29.700 0.056 0.000 0.766 74 E HN 0.216 nan 8.360 nan 0.000 0.449 75 T N -2.239 112.302 114.554 -0.022 0.000 3.067 75 T HA 0.142 4.492 4.350 -0.000 0.000 0.257 75 T C 0.554 175.187 174.700 -0.111 0.000 1.105 75 T CA 0.445 62.513 62.100 -0.055 0.000 1.104 75 T CB -0.167 68.679 68.868 -0.036 0.000 0.925 75 T HN 0.235 nan 8.240 nan 0.000 0.498 76 K N 1.151 121.461 120.400 -0.150 0.000 3.230 76 K HA -0.165 4.154 4.320 -0.000 0.000 0.285 76 K C -0.047 176.447 176.600 -0.176 0.000 1.196 76 K CA 0.767 56.902 56.287 -0.253 0.000 0.838 76 K CB -1.513 30.767 32.500 -0.367 0.000 1.262 76 K HN 0.832 nan 8.250 nan 0.000 0.492 77 E N 1.351 121.486 120.200 -0.108 0.000 2.313 77 E HA 0.281 4.631 4.350 -0.000 0.000 0.276 77 E C -0.485 176.075 176.600 -0.066 0.000 1.031 77 E CA -0.379 55.976 56.400 -0.075 0.000 0.857 77 E CB 0.656 30.328 29.700 -0.047 0.000 1.040 77 E HN 0.213 nan 8.360 nan 0.000 0.408 78 I N 4.483 125.026 120.570 -0.044 0.000 2.354 78 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 78 I C -0.071 176.066 176.117 0.033 0.000 0.989 78 I CA -0.704 60.596 61.300 -0.001 0.000 1.188 78 I CB 1.463 39.472 38.000 0.016 0.000 1.342 78 I HN 0.412 nan 8.210 nan 0.000 0.457 79 K N 5.825 126.250 120.400 0.041 0.000 2.340 79 K HA 0.613 4.933 4.320 -0.000 0.000 0.244 79 K C -0.512 176.100 176.600 0.019 0.000 0.973 79 K CA -1.002 55.301 56.287 0.027 0.000 0.828 79 K CB 2.346 34.850 32.500 0.006 0.000 1.226 79 K HN 0.438 nan 8.250 nan 0.000 0.437 80 R N 2.053 122.534 120.500 -0.032 0.000 2.868 80 R HA 0.146 4.486 4.340 -0.000 0.000 0.289 80 R C -1.734 174.533 176.300 -0.054 0.000 1.443 80 R CA -1.427 54.585 56.100 -0.146 0.000 1.651 80 R CB 0.511 30.695 30.300 -0.194 0.000 1.242 80 R HN 0.522 nan 8.270 nan 0.000 0.621 81 P HA -0.207 nan 4.420 nan 0.000 0.217 81 P C 0.112 177.618 177.300 0.343 0.000 1.158 81 P CA 1.696 64.930 63.100 0.223 0.000 0.887 81 P CB 0.106 32.044 31.700 0.397 0.000 0.792 82 F N -4.625 115.310 119.950 -0.026 0.000 3.122 82 F HA 0.620 5.147 4.527 -0.000 0.000 0.325 82 F C -1.904 173.866 175.800 -0.051 0.000 1.162 82 F CA -1.458 56.524 58.000 -0.031 0.000 0.876 82 F CB 0.775 39.777 39.000 0.002 0.000 1.429 82 F HN -0.373 nan 8.300 nan 0.000 0.484 83 V N 1.346 121.307 119.914 0.079 0.000 2.656 83 V HA 0.521 4.641 4.120 -0.000 0.000 0.307 83 V C -0.197 175.966 176.094 0.115 0.000 1.051 83 V CA -0.838 61.431 62.300 -0.052 0.000 0.893 83 V CB 1.594 33.402 31.823 -0.025 0.000 0.999 83 V HN 0.946 nan 8.190 nan 0.000 0.426 84 S N 2.711 118.431 115.700 0.032 0.000 2.549 84 S HA 0.032 4.502 4.470 -0.000 0.000 0.286 84 S C 1.204 175.797 174.600 -0.013 0.000 1.314 84 S CA -0.101 58.164 58.200 0.107 0.000 1.062 84 S CB 0.118 63.358 63.200 0.068 0.000 0.865 84 S HN 0.955 nan 8.310 nan 0.000 0.498 85 H N 2.951 121.902 119.070 -0.198 0.000 2.553 85 H HA 0.372 4.928 4.556 -0.000 0.000 0.265 85 H C -0.224 174.927 175.328 -0.294 0.000 0.964 85 H CA -0.253 55.649 56.048 -0.243 0.000 1.156 85 H CB 0.036 29.612 29.762 -0.309 0.000 1.411 85 H HN 0.295 nan 8.280 nan 0.000 0.558 86 K N 1.426 121.374 120.400 -0.752 0.000 2.156 86 K HA 0.572 4.892 4.320 -0.000 0.000 0.254 86 K C -0.206 176.171 176.600 -0.372 0.000 0.950 86 K CA -0.758 55.087 56.287 -0.736 0.000 0.849 86 K CB 2.506 34.137 32.500 -1.448 0.000 1.100 86 K HN 0.225 nan 8.250 nan 0.000 0.434 87 A N 2.725 125.394 122.820 -0.251 0.000 2.440 87 A HA 0.176 4.496 4.320 -0.000 0.000 0.251 87 A C 0.096 177.664 177.584 -0.025 0.000 1.089 87 A CA -0.149 51.821 52.037 -0.112 0.000 0.779 87 A CB -0.274 18.656 19.000 -0.117 0.000 1.022 87 A HN 0.841 nan 8.150 nan 0.000 0.492 88 N N 0.279 118.992 118.700 0.021 0.000 2.671 88 N HA -0.106 4.634 4.740 -0.000 0.000 0.261 88 N C -2.665 172.922 175.510 0.129 0.000 1.053 88 N CA 1.042 54.155 53.050 0.105 0.000 0.732 88 N CB -1.410 37.128 38.487 0.084 0.000 0.887 88 N HN 0.582 nan 8.380 nan 0.000 0.546 89 P HA 0.193 nan 4.420 nan 0.000 0.275 89 P C 0.163 177.486 177.300 0.038 0.000 1.227 89 P CA -0.107 63.058 63.100 0.107 0.000 0.781 89 P CB 1.345 33.087 31.700 0.071 0.000 0.906 90 A N 2.316 125.139 122.820 0.006 0.000 2.312 90 A HA 0.619 4.939 4.320 -0.000 0.000 0.215 90 A C 0.684 178.247 177.584 -0.035 0.000 1.256 90 A CA 0.562 52.573 52.037 -0.043 0.000 0.966 90 A CB 0.188 19.124 19.000 -0.107 0.000 1.053 90 A HN 0.683 nan 8.150 nan 0.000 0.510 91 A N -0.416 122.378 122.820 -0.043 0.000 2.594 91 A HA 0.715 5.035 4.320 -0.000 0.000 0.295 91 A C -1.470 176.065 177.584 -0.081 0.000 1.071 91 A CA -0.336 51.675 52.037 -0.042 0.000 0.685 91 A CB 0.795 19.803 19.000 0.013 0.000 1.285 91 A HN 0.242 nan 8.150 nan 0.000 0.405 92 I N 1.199 121.722 120.570 -0.079 0.000 2.447 92 I HA 0.434 4.604 4.170 -0.000 0.000 0.287 92 I C -0.755 175.346 176.117 -0.026 0.000 1.023 92 I CA -0.680 60.577 61.300 -0.071 0.000 1.083 92 I CB 2.155 40.119 38.000 -0.059 0.000 1.245 92 I HN 0.462 nan 8.210 nan 0.000 0.434 93 K N 6.560 126.962 120.400 0.003 0.000 2.502 93 K HA 0.583 4.903 4.320 -0.000 0.000 0.254 93 K C -0.818 175.911 176.600 0.214 0.000 0.947 93 K CA -0.312 56.018 56.287 0.071 0.000 0.834 93 K CB 1.602 34.053 32.500 -0.082 0.000 1.112 93 K HN 0.451 nan 8.250 nan 0.000 0.427 94 I N 3.617 124.293 120.570 0.177 0.000 2.441 94 I HA 0.113 4.283 4.170 -0.000 0.000 0.287 94 I C 0.839 177.043 176.117 0.146 0.000 1.049 94 I CA -0.578 60.807 61.300 0.143 0.000 1.381 94 I CB 0.578 38.574 38.000 -0.007 0.000 1.409 94 I HN 0.534 nan 8.210 nan 0.000 0.523 95 H N 6.352 125.441 119.070 0.031 0.000 2.603 95 H HA 0.066 4.622 4.556 -0.000 0.000 0.370 95 H C 0.760 175.911 175.328 -0.296 0.000 1.225 95 H CA 0.278 56.187 56.048 -0.232 0.000 1.410 95 H CB 1.203 30.957 29.762 -0.013 0.000 1.495 95 H HN 0.589 nan 8.280 nan 0.000 0.602 96 K N 0.977 121.007 120.400 -0.616 0.000 2.209 96 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 96 K C 0.709 177.236 176.600 -0.121 0.000 1.048 96 K CA 1.731 57.623 56.287 -0.657 0.000 0.940 96 K CB 0.036 31.791 32.500 -1.241 0.000 0.729 96 K HN 0.616 nan 8.250 nan 0.000 0.451 97 D N -1.336 119.203 120.400 0.232 0.000 2.324 97 D HA 0.050 4.690 4.640 -0.000 0.000 0.235 97 D C 1.013 177.331 176.300 0.029 0.000 1.095 97 D CA 0.708 54.744 54.000 0.059 0.000 0.871 97 D CB 0.240 41.021 40.800 -0.033 0.000 0.906 97 D HN 0.365 nan 8.370 nan 0.000 0.522 98 G N -0.020 108.803 108.800 0.039 0.000 2.225 98 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.254 98 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.254 98 G C 0.447 175.374 174.900 0.044 0.000 0.988 98 G CA -0.047 45.067 45.100 0.024 0.000 0.625 98 G HN 0.484 nan 8.290 nan 0.000 0.527 99 R N -0.488 120.079 120.500 0.111 0.000 2.641 99 R HA 0.565 4.905 4.340 -0.000 0.000 0.269 99 R C -0.061 176.364 176.300 0.207 0.000 1.074 99 R CA -0.290 55.887 56.100 0.128 0.000 1.133 99 R CB 0.361 30.759 30.300 0.164 0.000 1.029 99 R HN 0.132 nan 8.270 nan 0.000 0.488 100 L N 3.139 124.409 121.223 0.078 0.000 2.272 100 L HA 0.344 4.684 4.340 -0.000 0.000 0.289 100 L C -0.797 176.118 176.870 0.076 0.000 1.032 100 L CA 0.370 55.246 54.840 0.059 0.000 0.810 100 L CB 0.664 42.671 42.059 -0.087 0.000 1.205 100 L HN 0.443 nan 8.230 nan 0.000 0.422 101 F N 3.088 122.974 119.950 -0.108 0.000 2.415 101 F HA 0.527 5.054 4.527 -0.000 0.000 0.348 101 F C 0.066 175.645 175.800 -0.368 0.000 1.119 101 F CA -0.873 56.983 58.000 -0.241 0.000 1.069 101 F CB 1.495 40.348 39.000 -0.246 0.000 1.124 101 F HN 0.045 nan 8.300 nan 0.000 0.472 102 V N 3.571 123.176 119.914 -0.515 0.000 2.409 102 V HA 0.262 4.382 4.120 -0.000 0.000 0.291 102 V C -0.371 175.492 176.094 -0.385 0.000 1.020 102 V CA -0.927 61.038 62.300 -0.559 0.000 0.848 102 V CB 1.286 32.495 31.823 -1.023 0.000 0.990 102 V HN 0.826 nan 8.190 nan 0.000 0.430 103 C N 5.826 125.002 119.300 -0.207 0.000 2.401 103 C HA 0.749 5.209 4.460 -0.000 0.000 0.365 103 C C -0.212 174.768 174.990 -0.017 0.000 1.250 103 C CA -0.706 58.210 59.018 -0.169 0.000 2.131 103 C CB -0.437 27.218 27.740 -0.142 0.000 2.445 103 C HN 0.897 nan 8.230 nan 0.000 0.550 104 Y N -0.257 119.993 120.300 -0.083 0.000 2.562 104 Y HA 0.660 5.210 4.550 -0.000 0.000 0.345 104 Y C -0.154 175.743 175.900 -0.004 0.000 1.045 104 Y CA -1.284 56.795 58.100 -0.035 0.000 1.028 104 Y CB 0.516 38.976 38.460 -0.001 0.000 1.297 104 Y HN 0.414 nan 8.280 nan 0.000 0.463 105 L N 2.524 123.844 121.223 0.161 0.000 2.416 105 L HA 0.375 4.715 4.340 -0.000 0.000 0.216 105 L C 1.592 178.533 176.870 0.118 0.000 1.098 105 L CA 0.642 55.573 54.840 0.152 0.000 0.840 105 L CB -0.473 41.768 42.059 0.304 0.000 0.981 105 L HN 1.211 nan 8.230 nan 0.000 0.462 106 G N 2.017 110.893 108.800 0.128 0.000 2.561 106 G HA2 -0.420 3.539 3.960 -0.000 0.000 0.289 106 G HA3 -0.420 3.539 3.960 -0.000 0.000 0.289 106 G C 0.422 175.167 174.900 -0.258 0.000 1.169 106 G CA 0.454 45.572 45.100 0.029 0.000 0.980 106 G HN 0.485 nan 8.290 nan 0.000 0.550 107 D N 0.594 120.895 120.400 -0.165 0.000 2.328 107 D HA 0.275 4.915 4.640 -0.000 0.000 0.226 107 D C 1.380 177.620 176.300 -0.100 0.000 1.066 107 D CA 0.737 54.603 54.000 -0.224 0.000 0.861 107 D CB -0.507 40.259 40.800 -0.056 0.000 0.912 107 D HN 1.003 nan 8.370 nan 0.000 0.521 108 F N -0.855 119.171 119.950 0.127 0.000 2.794 108 F HA -0.302 4.225 4.527 -0.000 0.000 0.335 108 F C 1.541 177.429 175.800 0.146 0.000 0.653 108 F CA 0.776 58.874 58.000 0.163 0.000 1.266 108 F CB -1.229 37.871 39.000 0.166 0.000 1.666 108 F HN 0.117 nan 8.300 nan 0.000 0.314 109 K N -0.739 119.811 120.400 0.250 0.000 2.493 109 K HA 0.228 4.548 4.320 -0.000 0.000 0.201 109 K C 1.439 178.107 176.600 0.113 0.000 1.355 109 K CA 1.105 57.495 56.287 0.172 0.000 0.953 109 K CB 0.891 33.471 32.500 0.134 0.000 1.316 109 K HN 0.271 nan 8.250 nan 0.000 0.522 110 S N -0.837 114.915 115.700 0.088 0.000 2.184 110 S HA -0.082 4.388 4.470 -0.000 0.000 0.253 110 S C 1.027 175.646 174.600 0.031 0.000 0.950 110 S CA 0.016 58.241 58.200 0.041 0.000 1.541 110 S CB -0.133 63.072 63.200 0.009 0.000 1.172 110 S HN 0.109 nan 8.310 nan 0.000 0.577 111 T N 0.797 115.381 114.554 0.051 0.000 3.393 111 T HA 0.550 4.899 4.350 -0.000 0.000 0.248 111 T C 0.809 175.583 174.700 0.123 0.000 0.992 111 T CA 0.281 62.422 62.100 0.067 0.000 0.929 111 T CB -0.284 68.616 68.868 0.053 0.000 1.065 111 T HN 0.610 nan 8.240 nan 0.000 0.597 112 G N -0.734 108.095 108.800 0.048 0.000 2.531 112 G HA2 0.747 4.707 3.960 -0.000 0.000 0.313 112 G HA3 0.747 4.707 3.960 -0.000 0.000 0.313 112 G C -0.041 174.595 174.900 -0.440 0.000 1.238 112 G CA -0.402 44.625 45.100 -0.122 0.000 0.994 112 G HN 0.784 nan 8.290 nan 0.000 0.493 113 G N -1.687 106.384 108.800 -1.215 0.000 2.335 113 G HA2 0.438 4.398 3.960 -0.000 0.000 0.291 113 G HA3 0.438 4.398 3.960 -0.000 0.000 0.291 113 G C -1.802 172.470 174.900 -1.046 0.000 1.261 113 G CA -0.745 43.785 45.100 -0.950 0.000 0.871 113 G HN 0.768 nan 8.290 nan 0.000 0.491 114 I N 0.832 121.154 120.570 -0.413 0.000 2.569 114 I HA 0.542 4.712 4.170 -0.000 0.000 0.290 114 I C -0.948 175.206 176.117 0.060 0.000 1.088 114 I CA -0.729 60.449 61.300 -0.203 0.000 1.047 114 I CB 2.065 39.882 38.000 -0.305 0.000 1.237 114 I HN 0.631 nan 8.210 nan 0.000 0.421 115 F N 4.484 124.454 119.950 0.033 0.000 2.577 115 F HA 0.983 5.510 4.527 -0.000 0.000 0.318 115 F C -0.547 175.109 175.800 -0.241 0.000 1.065 115 F CA -0.780 57.188 58.000 -0.052 0.000 0.929 115 F CB 1.484 40.529 39.000 0.076 0.000 1.237 115 F HN 0.411 nan 8.300 nan 0.000 0.468 116 A N 1.647 124.386 122.820 -0.134 0.000 2.354 116 A HA 1.028 5.348 4.320 -0.000 0.000 0.321 116 A C -0.922 176.647 177.584 -0.025 0.000 1.125 116 A CA -0.271 51.498 52.037 -0.448 0.000 0.799 116 A CB 1.171 19.579 19.000 -0.986 0.000 1.293 116 A HN 1.993 nan 8.150 nan 0.000 0.452 117 A N -0.269 122.509 122.820 -0.071 0.000 2.540 117 A HA 0.779 5.099 4.320 -0.000 0.000 0.291 117 A C -0.054 177.474 177.584 -0.094 0.000 1.083 117 A CA 0.123 52.131 52.037 -0.049 0.000 0.650 117 A CB 0.121 19.134 19.000 0.021 0.000 1.292 117 A HN 1.986 nan 8.150 nan 0.000 0.435 118 T N -1.921 112.545 114.554 -0.147 0.000 2.816 118 T HA 0.388 4.738 4.350 -0.000 0.000 0.282 118 T C 0.924 175.560 174.700 -0.106 0.000 0.993 118 T CA 0.479 62.514 62.100 -0.108 0.000 0.994 118 T CB 1.052 69.859 68.868 -0.102 0.000 1.025 118 T HN 0.806 nan 8.240 nan 0.000 0.529 119 E N 0.414 120.599 120.200 -0.025 0.000 2.284 119 E HA -0.233 4.117 4.350 -0.000 0.000 0.200 119 E C 0.993 177.707 176.600 0.191 0.000 1.008 119 E CA 1.137 57.589 56.400 0.086 0.000 0.829 119 E CB -0.091 29.710 29.700 0.168 0.000 0.744 119 E HN 0.568 nan 8.360 nan 0.000 0.491 120 N N -1.065 117.631 118.700 -0.006 0.000 2.205 120 N HA 0.067 4.807 4.740 -0.000 0.000 0.201 120 N C 0.638 175.879 175.510 -0.447 0.000 1.128 120 N CA 0.780 53.806 53.050 -0.040 0.000 0.867 120 N CB 1.518 39.992 38.487 -0.020 0.000 0.996 120 N HN 0.263 nan 8.380 nan 0.000 0.503 121 G N 1.190 109.384 108.800 -1.010 0.000 2.131 121 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.223 121 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.223 121 G C -0.537 173.989 174.900 -0.624 0.000 0.990 121 G CA -0.209 43.990 45.100 -1.501 0.000 0.671 121 G HN 0.244 nan 8.290 nan 0.000 0.521 122 D N 0.084 120.250 120.400 -0.389 0.000 2.332 122 D HA 0.430 5.070 4.640 -0.000 0.000 0.252 122 D C 0.972 177.152 176.300 -0.199 0.000 1.050 122 D CA -0.112 53.742 54.000 -0.245 0.000 0.970 122 D CB 0.336 41.036 40.800 -0.166 0.000 1.141 122 D HN 0.344 nan 8.370 nan 0.000 0.485 123 N N -0.120 118.484 118.700 -0.161 0.000 2.758 123 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 123 N C -0.485 174.948 175.510 -0.129 0.000 1.076 123 N CA -0.223 52.752 53.050 -0.125 0.000 0.696 123 N CB -1.217 37.212 38.487 -0.097 0.000 0.979 123 N HN 0.335 nan 8.380 nan 0.000 0.550 124 L N 1.595 122.711 121.223 -0.178 0.000 2.654 124 L HA -0.050 4.290 4.340 -0.000 0.000 0.271 124 L C 0.994 177.799 176.870 -0.107 0.000 1.169 124 L CA 0.778 55.511 54.840 -0.180 0.000 0.947 124 L CB -0.078 41.734 42.059 -0.412 0.000 1.232 124 L HN 0.267 nan 8.230 nan 0.000 0.486 125 Q N 1.599 121.380 119.800 -0.031 0.000 2.356 125 Q HA 0.459 4.799 4.340 -0.000 0.000 0.270 125 Q C -1.517 174.504 176.000 0.034 0.000 1.058 125 Q CA -1.100 54.693 55.803 -0.017 0.000 0.802 125 Q CB 2.431 31.149 28.738 -0.034 0.000 1.303 125 Q HN 0.339 nan 8.270 nan 0.000 0.444 126 D N 2.875 123.304 120.400 0.048 0.000 2.316 126 D HA 0.170 4.810 4.640 -0.000 0.000 0.245 126 D C 0.668 176.991 176.300 0.038 0.000 1.171 126 D CA -0.325 53.725 54.000 0.084 0.000 0.856 126 D CB 1.001 41.854 40.800 0.089 0.000 1.090 126 D HN 0.485 nan 8.370 nan 0.000 0.476 127 I N 1.866 122.425 120.570 -0.018 0.000 2.585 127 I HA 0.092 4.262 4.170 -0.000 0.000 0.254 127 I C 0.795 176.911 176.117 -0.002 0.000 1.129 127 I CA 0.828 62.083 61.300 -0.075 0.000 1.455 127 I CB -0.188 37.663 38.000 -0.248 0.000 1.111 127 I HN 0.349 nan 8.210 nan 0.000 0.433 128 I N 1.164 121.723 120.570 -0.018 0.000 2.531 128 I HA 0.160 4.330 4.170 -0.000 0.000 0.283 128 I C -0.146 175.979 176.117 0.014 0.000 1.083 128 I CA -0.471 60.813 61.300 -0.026 0.000 1.071 128 I CB 1.930 39.829 38.000 -0.167 0.000 1.210 128 I HN 0.020 nan 8.210 nan 0.000 0.450 129 E N 4.094 124.327 120.200 0.055 0.000 2.436 129 E HA -0.063 4.287 4.350 -0.000 0.000 0.262 129 E C 0.079 176.724 176.600 0.075 0.000 1.063 129 E CA 0.038 56.487 56.400 0.081 0.000 0.944 129 E CB 1.067 30.804 29.700 0.061 0.000 0.950 129 E HN 0.588 nan 8.360 nan 0.000 0.444 130 D N 2.247 122.724 120.400 0.128 0.000 2.201 130 D HA -0.125 4.515 4.640 -0.000 0.000 0.209 130 D C 1.470 177.806 176.300 0.060 0.000 0.961 130 D CA 0.676 54.749 54.000 0.123 0.000 0.861 130 D CB 0.011 40.982 40.800 0.284 0.000 0.997 130 D HN 0.226 nan 8.370 nan 0.000 0.486 131 L N 1.184 122.436 121.223 0.049 0.000 2.209 131 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 131 L C 2.285 179.155 176.870 -0.000 0.000 1.094 131 L CA 1.285 56.138 54.840 0.020 0.000 0.790 131 L CB -1.093 40.977 42.059 0.019 0.000 0.932 131 L HN 0.227 nan 8.230 nan 0.000 0.447 132 S N -1.581 114.121 115.700 0.003 0.000 2.522 132 S HA -0.021 4.449 4.470 -0.000 0.000 0.227 132 S C 1.043 175.617 174.600 -0.044 0.000 0.986 132 S CA 0.311 58.505 58.200 -0.010 0.000 0.929 132 S CB -0.551 62.654 63.200 0.008 0.000 0.769 132 S HN 0.531 nan 8.310 nan 0.000 0.529 133 T N -3.003 111.512 114.554 -0.065 0.000 2.910 133 T HA 0.828 5.178 4.350 -0.000 0.000 0.287 133 T C 0.705 175.258 174.700 -0.245 0.000 1.050 133 T CA -0.371 61.617 62.100 -0.186 0.000 1.011 133 T CB 1.583 70.370 68.868 -0.134 0.000 1.195 133 T HN 0.111 nan 8.240 nan 0.000 0.540 134 A N -0.505 122.021 122.820 -0.490 0.000 2.169 134 A HA 0.365 4.685 4.320 -0.000 0.000 0.210 134 A C 0.280 177.714 177.584 -0.249 0.000 1.168 134 A CA -0.380 51.449 52.037 -0.347 0.000 0.813 134 A CB -0.746 18.039 19.000 -0.358 0.000 0.861 134 A HN 0.795 nan 8.150 nan 0.000 0.481 135 Y N -1.362 118.915 120.300 -0.038 0.000 2.550 135 Y HA 0.252 4.802 4.550 -0.000 0.000 0.343 135 Y C 0.479 176.373 175.900 -0.011 0.000 1.245 135 Y CA -0.394 57.697 58.100 -0.014 0.000 1.462 135 Y CB 0.284 38.711 38.460 -0.056 0.000 1.340 135 Y HN 0.072 nan 8.280 nan 0.000 0.604 136 C N 4.392 123.842 119.300 0.251 0.000 2.653 136 C HA 0.406 4.866 4.460 -0.000 0.000 0.291 136 C C -0.133 174.978 174.990 0.201 0.000 1.064 136 C CA -1.136 57.996 59.018 0.190 0.000 1.469 136 C CB -1.470 26.449 27.740 0.299 0.000 1.861 136 C HN 0.607 nan 8.230 nan 0.000 0.434 137 I N 2.338 122.919 120.570 0.019 0.000 2.379 137 I HA 0.108 4.278 4.170 -0.000 0.000 0.290 137 I C 0.995 177.110 176.117 -0.004 0.000 1.063 137 I CA 0.562 61.872 61.300 0.016 0.000 1.351 137 I CB 0.861 38.702 38.000 -0.266 0.000 1.410 137 I HN 0.601 nan 8.210 nan 0.000 0.505 138 D N 3.533 123.982 120.400 0.080 0.000 2.338 138 D HA 0.012 4.652 4.640 -0.000 0.000 0.208 138 D C 0.280 176.587 176.300 0.012 0.000 0.997 138 D CA 0.660 54.635 54.000 -0.042 0.000 0.880 138 D CB 0.671 41.410 40.800 -0.103 0.000 0.980 138 D HN 0.563 nan 8.370 nan 0.000 0.509 142 F N 5.132 125.147 119.950 0.109 0.000 2.412 142 F HA 0.544 5.071 4.527 -0.000 0.000 0.348 142 F C 0.781 176.593 175.800 0.020 0.000 1.102 142 F CA 0.054 58.009 58.000 -0.074 0.000 1.196 142 F CB 0.937 39.647 39.000 -0.484 0.000 1.144 142 F HN 0.795 nan 8.300 nan 0.000 0.541 143 D N -0.544 119.997 120.400 0.235 0.000 2.432 143 D HA 0.180 4.820 4.640 -0.000 0.000 0.258 143 D C 0.966 177.344 176.300 0.130 0.000 1.146 143 D CA -0.412 53.737 54.000 0.249 0.000 1.015 143 D CB 0.401 41.386 40.800 0.309 0.000 1.107 143 D HN 0.369 nan 8.370 nan 0.000 0.529 144 S N -0.696 115.142 115.700 0.230 0.000 2.469 144 S HA -0.176 4.294 4.470 -0.000 0.000 0.238 144 S C 1.157 175.923 174.600 0.276 0.000 0.998 144 S CA 0.600 58.982 58.200 0.304 0.000 0.957 144 S CB -0.506 62.833 63.200 0.232 0.000 0.764 144 S HN 0.513 nan 8.310 nan 0.000 0.514 145 K N 0.590 121.081 120.400 0.151 0.000 2.444 145 K HA 0.303 4.623 4.320 -0.000 0.000 0.193 145 K C 1.365 178.002 176.600 0.061 0.000 1.024 145 K CA 0.379 56.743 56.287 0.128 0.000 1.077 145 K CB -0.002 32.563 32.500 0.108 0.000 0.833 145 K HN 0.535 nan 8.250 nan 0.000 0.517 146 G N 0.875 109.542 108.800 -0.222 0.000 2.213 146 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.236 146 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.236 146 G C 0.454 175.313 174.900 -0.068 0.000 0.991 146 G CA -0.239 44.596 45.100 -0.440 0.000 0.629 146 G HN 0.497 nan 8.290 nan 0.000 0.517 147 G N -0.140 108.680 108.800 0.033 0.000 2.580 147 G HA2 0.823 4.783 3.960 -0.000 0.000 0.278 147 G HA3 0.823 4.783 3.960 -0.000 0.000 0.278 147 G C -0.304 174.694 174.900 0.163 0.000 1.212 147 G CA -0.101 45.020 45.100 0.034 0.000 0.939 147 G HN 1.452 nan 8.290 nan 0.000 0.513 148 F N -2.561 117.218 119.950 -0.284 0.000 2.668 148 F HA 0.677 5.204 4.527 -0.000 0.000 0.309 148 F C -2.000 173.655 175.800 -0.241 0.000 1.117 148 F CA -2.133 55.742 58.000 -0.209 0.000 0.951 148 F CB 1.187 39.892 39.000 -0.491 0.000 1.323 148 F HN 0.401 nan 8.300 nan 0.000 0.451 149 Y N 2.291 122.732 120.300 0.235 0.000 2.360 149 Y HA 0.674 5.224 4.550 -0.000 0.000 0.337 149 Y C -0.408 175.645 175.900 0.255 0.000 1.039 149 Y CA -1.230 56.963 58.100 0.155 0.000 1.109 149 Y CB 1.669 40.201 38.460 0.121 0.000 1.201 149 Y HN 0.678 nan 8.280 nan 0.000 0.458 150 F N -0.990 119.103 119.950 0.238 0.000 2.603 150 F HA 0.856 5.383 4.527 -0.000 0.000 0.317 150 F C -0.603 175.290 175.800 0.155 0.000 1.066 150 F CA -1.272 56.834 58.000 0.176 0.000 0.941 150 F CB 1.363 40.447 39.000 0.142 0.000 1.291 150 F HN 0.385 nan 8.300 nan 0.000 0.472 151 T N -0.631 114.133 114.554 0.350 0.000 2.795 151 T HA 0.328 4.678 4.350 -0.000 0.000 0.282 151 T C -1.069 173.872 174.700 0.403 0.000 0.980 151 T CA -0.606 61.645 62.100 0.252 0.000 1.012 151 T CB 1.280 70.277 68.868 0.216 0.000 0.936 151 T HN 0.695 nan 8.240 nan 0.000 0.457 152 D N 2.083 122.694 120.400 0.353 0.000 2.411 152 D HA 0.182 4.822 4.640 -0.000 0.000 0.225 152 D C -0.948 175.556 176.300 0.340 0.000 1.156 152 D CA -1.035 53.218 54.000 0.422 0.000 0.874 152 D CB 0.028 41.132 40.800 0.507 0.000 1.034 152 D HN 0.529 nan 8.370 nan 0.000 0.502 153 F N 5.108 125.166 119.950 0.179 0.000 2.661 153 F HA 0.272 4.799 4.527 -0.000 0.000 0.356 153 F C 0.104 175.977 175.800 0.122 0.000 1.244 153 F CA -0.138 57.936 58.000 0.124 0.000 1.290 153 F CB -0.342 38.726 39.000 0.113 0.000 1.677 153 F HN 0.154 nan 8.300 nan 0.000 0.649 154 R N 1.496 122.020 120.500 0.041 0.000 2.771 154 R HA 0.720 5.060 4.340 -0.000 0.000 0.274 154 R C 0.151 176.408 176.300 -0.072 0.000 0.987 154 R CA -0.590 55.526 56.100 0.025 0.000 0.908 154 R CB 1.830 32.194 30.300 0.107 0.000 1.213 154 R HN 0.582 nan 8.270 nan 0.000 0.468 155 G N 0.701 109.466 108.800 -0.059 0.000 2.545 155 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 155 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 155 G C -1.464 173.395 174.900 -0.068 0.000 1.314 155 G CA 0.020 45.027 45.100 -0.155 0.000 0.906 155 G HN 0.777 nan 8.290 nan 0.000 0.563 156 Y N -3.759 116.510 120.300 -0.051 0.000 2.871 156 Y HA 0.645 5.195 4.550 -0.000 0.000 0.331 156 Y C 1.634 177.522 175.900 -0.021 0.000 1.378 156 Y CA 0.515 58.586 58.100 -0.049 0.000 1.079 156 Y CB 0.013 38.457 38.460 -0.027 0.000 1.441 156 Y HN 1.855 nan 8.280 nan 0.000 0.446 157 S N 0.342 116.233 115.700 0.318 0.000 2.427 157 S HA -0.344 4.126 4.470 -0.000 0.000 0.261 157 S C 1.424 176.107 174.600 0.138 0.000 1.091 157 S CA 2.952 61.272 58.200 0.200 0.000 1.251 157 S CB -1.889 61.426 63.200 0.191 0.000 1.160 157 S HN 1.405 nan 8.310 nan 0.000 0.436 158 T N -1.581 113.095 114.554 0.203 0.000 3.163 158 T HA 0.290 4.640 4.350 -0.000 0.000 0.252 158 T C 0.286 174.940 174.700 -0.078 0.000 1.056 158 T CA -0.096 62.055 62.100 0.085 0.000 0.947 158 T CB -0.844 68.109 68.868 0.142 0.000 1.016 158 T HN 0.622 nan 8.240 nan 0.000 0.554 159 N N 2.183 120.677 118.700 -0.344 0.000 2.841 159 N HA 0.232 4.972 4.740 -0.000 0.000 0.257 159 N C -2.890 172.410 175.510 -0.350 0.000 1.396 159 N CA -1.802 50.943 53.050 -0.509 0.000 0.823 159 N CB 1.463 39.233 38.487 -1.194 0.000 1.162 159 N HN 0.093 nan 8.380 nan 0.000 0.503 160 P HA 0.067 nan 4.420 nan 0.000 0.241 160 P C 0.582 177.833 177.300 -0.082 0.000 1.760 160 P CA -0.056 62.980 63.100 -0.106 0.000 1.081 160 P CB 0.109 31.775 31.700 -0.057 0.000 1.975 161 L N 0.328 121.496 121.223 -0.091 0.000 2.418 161 L HA 0.137 4.477 4.340 -0.000 0.000 0.218 161 L C 1.715 178.606 176.870 0.035 0.000 1.125 161 L CA 0.295 55.117 54.840 -0.030 0.000 0.835 161 L CB -0.428 41.609 42.059 -0.037 0.000 0.953 161 L HN 0.260 nan 8.230 nan 0.000 0.454 162 G N -0.523 108.285 108.800 0.013 0.000 2.621 162 G HA2 0.519 4.479 3.960 -0.000 0.000 0.271 162 G HA3 0.519 4.479 3.960 -0.000 0.000 0.271 162 G C -0.139 174.795 174.900 0.057 0.000 1.236 162 G CA 0.424 45.564 45.100 0.068 0.000 0.958 162 G HN 0.274 nan 8.290 nan 0.000 0.512 163 G N -2.834 106.010 108.800 0.074 0.000 2.320 163 G HA2 0.498 4.458 3.960 -0.000 0.000 0.296 163 G HA3 0.498 4.458 3.960 -0.000 0.000 0.296 163 G C -1.951 172.859 174.900 -0.150 0.000 1.306 163 G CA -0.232 44.811 45.100 -0.096 0.000 0.836 163 G HN 1.082 nan 8.290 nan 0.000 0.517 164 V N 0.308 119.969 119.914 -0.422 0.000 2.604 164 V HA 0.747 4.867 4.120 -0.000 0.000 0.305 164 V C -1.188 174.467 176.094 -0.731 0.000 1.043 164 V CA -0.633 61.431 62.300 -0.392 0.000 0.888 164 V CB 1.291 32.976 31.823 -0.230 0.000 0.995 164 V HN 0.657 nan 8.190 nan 0.000 0.429 165 Y N 2.679 122.598 120.300 -0.635 0.000 2.536 165 Y HA 0.624 5.174 4.550 -0.000 0.000 0.347 165 Y C -0.784 174.831 175.900 -0.474 0.000 1.000 165 Y CA -1.033 56.691 58.100 -0.626 0.000 1.051 165 Y CB 1.897 39.755 38.460 -1.003 0.000 1.259 165 Y HN 0.621 nan 8.280 nan 0.000 0.468 166 Y N 1.300 121.428 120.300 -0.286 0.000 2.364 166 Y HA 0.715 5.265 4.550 -0.000 0.000 0.340 166 Y C -1.368 174.304 175.900 -0.380 0.000 0.975 166 Y CA -1.352 56.471 58.100 -0.461 0.000 1.089 166 Y CB 1.197 39.341 38.460 -0.526 0.000 1.192 166 Y HN 0.384 nan 8.280 nan 0.000 0.454 167 V N 6.383 125.502 119.914 -1.325 0.000 2.417 167 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 167 V C -0.145 175.227 176.094 -1.203 0.000 1.024 167 V CA -0.821 60.839 62.300 -1.066 0.000 0.861 167 V CB 1.241 32.311 31.823 -1.256 0.000 0.985 167 V HN 0.936 nan 8.190 nan 0.000 0.436 168 S N 6.591 121.920 115.700 -0.617 0.000 2.569 168 S HA 0.147 4.617 4.470 -0.000 0.000 0.274 168 S C -1.166 173.319 174.600 -0.190 0.000 1.353 168 S CA -0.577 57.425 58.200 -0.329 0.000 1.023 168 S CB 0.403 63.543 63.200 -0.100 0.000 0.876 168 S HN 0.663 nan 8.310 nan 0.000 0.540 169 P HA -0.143 nan 4.420 nan 0.000 0.220 169 P C 0.416 177.426 177.300 -0.484 0.000 1.144 169 P CA 1.567 64.578 63.100 -0.148 0.000 0.800 169 P CB -0.335 31.332 31.700 -0.055 0.000 0.772 170 D N -2.290 117.899 120.400 -0.351 0.000 2.339 170 D HA -0.066 4.574 4.640 -0.000 0.000 0.217 170 D C 0.229 176.355 176.300 -0.291 0.000 1.050 170 D CA -0.494 53.267 54.000 -0.399 0.000 0.856 170 D CB -0.904 39.805 40.800 -0.152 0.000 0.922 170 D HN -0.013 nan 8.370 nan 0.000 0.518 171 F N -0.115 119.871 119.950 0.060 0.000 3.084 171 F HA -0.270 4.257 4.527 -0.000 0.000 0.286 171 F C 1.223 177.042 175.800 0.031 0.000 0.855 171 F CA -0.045 57.996 58.000 0.068 0.000 1.091 171 F CB -2.222 36.895 39.000 0.194 0.000 1.177 171 F HN 0.206 nan 8.300 nan 0.000 0.542 172 R N -1.187 119.388 120.500 0.125 0.000 2.225 172 R HA 0.203 4.543 4.340 -0.000 0.000 0.194 172 R C 0.473 176.806 176.300 0.055 0.000 0.957 172 R CA 0.963 57.113 56.100 0.083 0.000 1.042 172 R CB 0.374 30.702 30.300 0.046 0.000 1.004 172 R HN 0.217 nan 8.270 nan 0.000 0.509 173 T N 1.512 116.080 114.554 0.024 0.000 2.807 173 T HA 0.412 4.762 4.350 -0.000 0.000 0.279 173 T C -0.623 174.065 174.700 -0.020 0.000 0.993 173 T CA -0.395 61.714 62.100 0.014 0.000 0.970 173 T CB 2.801 71.678 68.868 0.014 0.000 0.950 173 T HN -0.248 nan 8.240 nan 0.000 0.441 174 V N 3.899 123.830 119.914 0.029 0.000 2.376 174 V HA 0.636 4.756 4.120 -0.000 0.000 0.287 174 V C 0.313 176.471 176.094 0.107 0.000 1.015 174 V CA -0.791 61.534 62.300 0.043 0.000 0.834 174 V CB 1.438 33.326 31.823 0.108 0.000 1.001 174 V HN 1.077 nan 8.190 nan 0.000 0.428 175 T N 3.931 118.547 114.554 0.103 0.000 2.824 175 T HA 0.625 4.975 4.350 -0.000 0.000 0.282 175 T C -2.860 171.906 174.700 0.110 0.000 0.993 175 T CA -2.395 59.778 62.100 0.121 0.000 0.967 175 T CB 2.417 71.336 68.868 0.085 0.000 0.960 175 T HN 0.433 nan 8.240 nan 0.000 0.441 176 P HA 0.212 nan 4.420 nan 0.000 0.271 176 P C 0.335 177.505 177.300 -0.216 0.000 1.216 176 P CA -0.528 62.443 63.100 -0.216 0.000 0.771 176 P CB 0.864 32.468 31.700 -0.160 0.000 0.864 177 I N 2.946 123.326 120.570 -0.316 0.000 2.685 177 I HA 0.266 4.436 4.170 -0.000 0.000 0.251 177 I C 1.351 177.337 176.117 -0.219 0.000 1.102 177 I CA 0.589 61.777 61.300 -0.188 0.000 1.442 177 I CB -0.179 37.760 38.000 -0.102 0.000 1.194 177 I HN 0.351 nan 8.210 nan 0.000 0.448 178 I N 0.244 120.631 120.570 -0.306 0.000 2.722 178 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 178 I C -1.255 174.679 176.117 -0.305 0.000 1.267 178 I CA -0.357 60.788 61.300 -0.258 0.000 1.036 178 I CB 2.142 40.003 38.000 -0.231 0.000 1.281 178 I HN 0.107 nan 8.210 nan 0.000 0.423 179 Q N 3.906 123.576 119.800 -0.217 0.000 2.814 179 Q HA 0.518 4.858 4.340 -0.000 0.000 0.283 179 Q C -0.466 175.466 176.000 -0.113 0.000 1.071 179 Q CA -0.983 54.718 55.803 -0.170 0.000 0.849 179 Q CB 1.359 30.028 28.738 -0.115 0.000 1.437 179 Q HN 0.696 nan 8.270 nan 0.000 0.492 180 N N -0.129 118.529 118.700 -0.069 0.000 2.780 180 N HA -0.145 4.595 4.740 -0.000 0.000 0.247 180 N C -1.806 173.667 175.510 -0.061 0.000 1.076 180 N CA 0.399 53.418 53.050 -0.051 0.000 0.688 180 N CB -0.943 37.522 38.487 -0.037 0.000 0.957 180 N HN 0.399 nan 8.380 nan 0.000 0.551 181 I N 0.072 120.595 120.570 -0.078 0.000 2.406 181 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 181 I C 0.149 176.233 176.117 -0.055 0.000 0.999 181 I CA -0.745 60.505 61.300 -0.084 0.000 1.124 181 I CB 1.733 39.628 38.000 -0.175 0.000 1.289 181 I HN 0.018 nan 8.210 nan 0.000 0.441 182 S N 5.362 121.045 115.700 -0.028 0.000 3.455 182 S HA 0.170 4.640 4.470 -0.000 0.000 0.288 182 S C -0.120 174.426 174.600 -0.089 0.000 1.231 182 S CA -0.318 57.852 58.200 -0.050 0.000 1.031 182 S CB -0.524 62.673 63.200 -0.004 0.000 1.570 182 S HN 0.505 nan 8.310 nan 0.000 0.519 183 V N 0.376 120.204 119.914 -0.143 0.000 4.700 183 V HA -0.206 3.914 4.120 -0.000 0.000 0.388 183 V C 0.626 176.626 176.094 -0.157 0.000 0.654 183 V CA 0.181 62.310 62.300 -0.284 0.000 1.587 183 V CB -2.478 29.034 31.823 -0.518 0.000 1.932 183 V HN 0.895 nan 8.190 nan 0.000 0.480 184 A N 3.314 126.115 122.820 -0.031 0.000 2.477 184 A HA 0.659 4.979 4.320 -0.000 0.000 0.246 184 A C 0.856 178.552 177.584 0.188 0.000 1.078 184 A CA 0.860 52.928 52.037 0.052 0.000 0.770 184 A CB 0.672 19.703 19.000 0.053 0.000 1.011 184 A HN 0.865 nan 8.150 nan 0.000 0.494 185 N N 1.617 120.427 118.700 0.184 0.000 3.420 185 N HA 0.163 4.903 4.740 -0.000 0.000 0.211 185 N C 0.844 176.447 175.510 0.156 0.000 1.201 185 N CA 0.859 54.068 53.050 0.265 0.000 1.134 185 N CB 0.014 38.634 38.487 0.223 0.000 1.366 185 N HN 0.732 nan 8.380 nan 0.000 0.606 186 G N 1.084 109.941 108.800 0.095 0.000 2.507 186 G HA2 0.551 4.510 3.960 -0.000 0.000 0.271 186 G HA3 0.551 4.510 3.960 -0.000 0.000 0.271 186 G C -0.697 174.263 174.900 0.101 0.000 1.189 186 G CA -0.222 44.918 45.100 0.066 0.000 0.859 186 G HN 0.419 nan 8.290 nan 0.000 0.542 187 I N -0.169 120.467 120.570 0.111 0.000 2.841 187 I HA 0.677 4.847 4.170 -0.000 0.000 0.298 187 I C -0.871 175.340 176.117 0.156 0.000 1.304 187 I CA -0.765 60.613 61.300 0.131 0.000 1.019 187 I CB 2.121 40.193 38.000 0.120 0.000 1.282 187 I HN 0.886 nan 8.210 nan 0.000 0.432 188 A N 6.530 129.459 122.820 0.182 0.000 2.605 188 A HA 0.716 5.036 4.320 -0.000 0.000 0.294 188 A C -2.270 175.435 177.584 0.203 0.000 1.062 188 A CA -0.515 51.651 52.037 0.215 0.000 0.682 188 A CB 1.568 20.712 19.000 0.240 0.000 1.278 188 A HN 0.626 nan 8.150 nan 0.000 0.410 189 L N 1.790 123.115 121.223 0.170 0.000 2.325 189 L HA 0.549 4.889 4.340 -0.000 0.000 0.278 189 L C 1.012 177.957 176.870 0.124 0.000 1.023 189 L CA -0.670 54.222 54.840 0.087 0.000 0.811 189 L CB 2.174 44.279 42.059 0.076 0.000 1.249 189 L HN 0.995 nan 8.230 nan 0.000 0.431 190 S N -0.663 115.090 115.700 0.088 0.000 2.589 190 S HA 0.025 4.495 4.470 -0.000 0.000 0.265 190 S C 1.314 175.889 174.600 -0.042 0.000 1.342 190 S CA -0.042 58.209 58.200 0.085 0.000 1.005 190 S CB 1.054 64.299 63.200 0.075 0.000 0.909 190 S HN 0.822 nan 8.310 nan 0.000 0.555 191 T N -1.314 113.165 114.554 -0.126 0.000 2.759 191 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 191 T C 1.029 175.739 174.700 0.016 0.000 1.042 191 T CA 1.564 63.558 62.100 -0.177 0.000 1.140 191 T CB -0.977 67.828 68.868 -0.105 0.000 0.864 191 T HN 0.832 nan 8.240 nan 0.000 0.455 192 D N 1.340 121.751 120.400 0.019 0.000 2.340 192 D HA 0.010 4.650 4.640 -0.000 0.000 0.220 192 D C 0.631 176.949 176.300 0.031 0.000 1.039 192 D CA 0.114 54.135 54.000 0.035 0.000 0.866 192 D CB -0.760 40.052 40.800 0.019 0.000 0.913 192 D HN 0.692 nan 8.370 nan 0.000 0.523 193 E N -0.574 119.642 120.200 0.026 0.000 2.883 193 E HA -0.282 4.068 4.350 -0.000 0.000 0.271 193 E C 0.485 177.060 176.600 -0.041 0.000 1.049 193 E CA 0.750 57.159 56.400 0.015 0.000 0.817 193 E CB -1.462 28.283 29.700 0.075 0.000 1.407 193 E HN 0.469 nan 8.360 nan 0.000 0.434 194 K N 0.101 120.464 120.400 -0.063 0.000 2.353 194 K HA 0.190 4.510 4.320 -0.000 0.000 0.195 194 K C 0.184 176.686 176.600 -0.163 0.000 1.031 194 K CA 0.297 56.527 56.287 -0.095 0.000 1.079 194 K CB 1.202 33.660 32.500 -0.070 0.000 0.857 194 K HN -0.093 nan 8.250 nan 0.000 0.535 195 V N 1.964 121.758 119.914 -0.199 0.000 2.588 195 V HA 0.305 4.425 4.120 -0.000 0.000 0.304 195 V C -1.298 174.549 176.094 -0.412 0.000 1.042 195 V CA -1.039 61.053 62.300 -0.347 0.000 0.877 195 V CB 1.957 33.534 31.823 -0.411 0.000 0.996 195 V HN 0.000 nan 8.190 nan 0.000 0.425 196 L N 4.911 125.839 121.223 -0.491 0.000 2.313 196 L HA 0.681 5.021 4.340 -0.000 0.000 0.283 196 L C -1.316 175.305 176.870 -0.414 0.000 1.013 196 L CA -0.139 54.451 54.840 -0.416 0.000 0.816 196 L CB 1.371 43.164 42.059 -0.444 0.000 1.236 196 L HN 0.647 nan 8.230 nan 0.000 0.419 197 W N 5.024 126.266 121.300 -0.097 0.000 2.469 197 W HA 0.732 5.392 4.660 -0.000 0.000 0.320 197 W C -0.788 175.713 176.519 -0.029 0.000 1.086 197 W CA -0.633 56.681 57.345 -0.053 0.000 1.211 197 W CB 1.749 31.189 29.460 -0.035 0.000 1.298 197 W HN 0.230 nan 8.180 nan 0.000 0.525 198 V N 2.246 122.305 119.914 0.242 0.000 2.808 198 V HA 0.526 4.646 4.120 -0.000 0.000 0.308 198 V C -0.157 176.077 176.094 0.233 0.000 1.099 198 V CA -1.097 61.302 62.300 0.166 0.000 0.920 198 V CB 1.945 33.790 31.823 0.036 0.000 1.014 198 V HN 0.534 nan 8.190 nan 0.000 0.425 199 T N 0.124 114.783 114.554 0.175 0.000 2.824 199 T HA 0.641 4.991 4.350 -0.000 0.000 0.280 199 T C -0.536 174.253 174.700 0.148 0.000 0.995 199 T CA -0.615 61.587 62.100 0.170 0.000 1.009 199 T CB 1.906 70.799 68.868 0.041 0.000 0.955 199 T HN 0.772 nan 8.240 nan 0.000 0.452 200 E N 2.453 122.765 120.200 0.187 0.000 2.063 200 E HA 0.265 4.615 4.350 -0.000 0.000 0.265 200 E C 0.541 177.178 176.600 0.062 0.000 0.919 200 E CA -0.541 55.939 56.400 0.132 0.000 0.756 200 E CB 0.612 30.458 29.700 0.243 0.000 1.120 200 E HN 0.782 nan 8.360 nan 0.000 0.414 201 T N 1.695 116.250 114.554 0.001 0.000 2.643 201 T HA -0.190 4.160 4.350 -0.000 0.000 0.264 201 T C 1.781 176.483 174.700 0.004 0.000 1.045 201 T CA 2.052 64.140 62.100 -0.020 0.000 1.155 201 T CB -0.281 68.564 68.868 -0.038 0.000 0.863 201 T HN 0.651 nan 8.240 nan 0.000 0.420 202 T N -0.376 114.172 114.554 -0.009 0.000 3.160 202 T HA 0.392 4.742 4.350 -0.000 0.000 0.257 202 T C 1.470 176.217 174.700 0.078 0.000 1.147 202 T CA 0.631 62.753 62.100 0.038 0.000 1.064 202 T CB -0.162 68.730 68.868 0.039 0.000 0.949 202 T HN 0.332 nan 8.240 nan 0.000 0.526 203 A N 0.866 123.737 122.820 0.084 0.000 2.508 203 A HA 0.409 4.729 4.320 -0.000 0.000 0.250 203 A C 0.721 178.389 177.584 0.141 0.000 1.208 203 A CA -0.400 51.704 52.037 0.112 0.000 0.960 203 A CB -0.050 19.014 19.000 0.106 0.000 1.099 203 A HN 0.340 nan 8.150 nan 0.000 0.542 204 N N 0.522 119.309 118.700 0.145 0.000 2.714 204 N HA -0.134 4.606 4.740 -0.000 0.000 0.253 204 N C -0.626 175.072 175.510 0.313 0.000 1.024 204 N CA 1.008 54.199 53.050 0.235 0.000 0.726 204 N CB -0.797 37.836 38.487 0.244 0.000 0.908 204 N HN 0.708 nan 8.380 nan 0.000 0.542 205 R N -0.175 120.469 120.500 0.239 0.000 2.795 205 R HA 0.582 4.922 4.340 -0.000 0.000 0.275 205 R C -0.587 175.791 176.300 0.131 0.000 0.981 205 R CA -0.988 55.100 56.100 -0.019 0.000 0.917 205 R CB 1.667 31.760 30.300 -0.346 0.000 1.202 205 R HN 0.070 nan 8.270 nan 0.000 0.469 206 L N 2.114 123.265 121.223 -0.120 0.000 2.313 206 L HA 0.389 4.729 4.340 -0.000 0.000 0.283 206 L C -0.876 175.859 176.870 -0.226 0.000 1.013 206 L CA -0.225 54.615 54.840 -0.001 0.000 0.816 206 L CB 1.060 42.996 42.059 -0.206 0.000 1.236 206 L HN 0.518 nan 8.230 nan 0.000 0.419 207 H N 4.946 124.036 119.070 0.032 0.000 2.457 207 H HA 0.446 5.002 4.556 -0.000 0.000 0.335 207 H C -0.736 174.556 175.328 -0.059 0.000 1.115 207 H CA -0.604 55.422 56.048 -0.037 0.000 1.219 207 H CB 1.926 31.657 29.762 -0.051 0.000 1.471 207 H HN 0.499 nan 8.280 nan 0.000 0.491 208 R N 3.780 124.220 120.500 -0.099 0.000 2.409 208 R HA 0.394 4.734 4.340 -0.000 0.000 0.313 208 R C -1.150 174.951 176.300 -0.332 0.000 0.953 208 R CA -0.618 55.226 56.100 -0.426 0.000 0.849 208 R CB 0.606 30.596 30.300 -0.517 0.000 1.171 208 R HN 0.550 nan 8.270 nan 0.000 0.458 209 I N 3.673 124.012 120.570 -0.385 0.000 2.382 209 I HA 0.347 4.517 4.170 -0.000 0.000 0.286 209 I C 0.068 176.003 176.117 -0.304 0.000 1.002 209 I CA -0.750 60.383 61.300 -0.278 0.000 1.135 209 I CB 1.963 39.823 38.000 -0.232 0.000 1.288 209 I HN 0.594 nan 8.210 nan 0.000 0.448 210 A N 8.152 130.830 122.820 -0.237 0.000 2.354 210 A HA 0.680 5.000 4.320 -0.000 0.000 0.281 210 A C -0.355 177.121 177.584 -0.179 0.000 1.174 210 A CA -0.226 51.687 52.037 -0.208 0.000 0.828 210 A CB 0.181 19.085 19.000 -0.161 0.000 1.099 210 A HN 0.709 nan 8.150 nan 0.000 0.516 211 L N 2.317 123.435 121.223 -0.174 0.000 2.334 211 L HA 0.396 4.736 4.340 -0.000 0.000 0.275 211 L C 0.529 177.328 176.870 -0.120 0.000 1.036 211 L CA -0.904 53.847 54.840 -0.148 0.000 0.807 211 L CB 1.101 43.069 42.059 -0.151 0.000 1.231 211 L HN 0.645 nan 8.230 nan 0.000 0.438 212 E N 0.854 120.988 120.200 -0.111 0.000 2.397 212 E HA -0.005 4.345 4.350 -0.000 0.000 0.254 212 E C 0.148 176.700 176.600 -0.079 0.000 1.231 212 E CA -0.078 56.266 56.400 -0.093 0.000 0.954 212 E CB 0.621 30.266 29.700 -0.091 0.000 1.024 212 E HN 0.535 nan 8.360 nan 0.000 0.481 213 D N 0.473 120.835 120.400 -0.063 0.000 2.221 213 D HA -0.179 4.461 4.640 -0.000 0.000 0.204 213 D C 1.086 177.354 176.300 -0.054 0.000 0.982 213 D CA 1.347 55.317 54.000 -0.049 0.000 0.857 213 D CB -0.037 40.742 40.800 -0.035 0.000 0.934 213 D HN 0.423 nan 8.370 nan 0.000 0.475 214 D N -0.384 119.977 120.400 -0.066 0.000 2.378 214 D HA -0.026 4.614 4.640 -0.000 0.000 0.222 214 D C 1.745 177.967 176.300 -0.130 0.000 0.980 214 D CA 0.980 54.933 54.000 -0.078 0.000 0.907 214 D CB -0.631 40.127 40.800 -0.070 0.000 0.899 214 D HN 0.252 nan 8.370 nan 0.000 0.527 215 G N -0.182 108.542 108.800 -0.128 0.000 2.168 215 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.263 215 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.263 215 G C 0.949 175.711 174.900 -0.230 0.000 0.977 215 G CA 1.312 46.315 45.100 -0.161 0.000 0.659 215 G HN 1.035 nan 8.290 nan 0.000 0.533 216 V N -4.404 115.391 119.914 -0.198 0.000 3.485 216 V HA 0.477 4.597 4.120 -0.000 0.000 0.280 216 V C 0.738 176.770 176.094 -0.103 0.000 1.495 216 V CA 0.972 63.172 62.300 -0.166 0.000 1.018 216 V CB 0.623 32.350 31.823 -0.161 0.000 0.818 216 V HN 0.264 nan 8.190 nan 0.000 0.436 217 T N 3.090 117.582 114.554 -0.103 0.000 2.795 217 T HA 0.668 5.018 4.350 -0.000 0.000 0.282 217 T C -0.113 174.520 174.700 -0.112 0.000 0.980 217 T CA -0.046 61.996 62.100 -0.096 0.000 1.012 217 T CB 1.759 70.574 68.868 -0.088 0.000 0.936 217 T HN 0.235 nan 8.240 nan 0.000 0.457 218 I N 3.352 123.852 120.570 -0.117 0.000 2.441 218 I HA 0.134 4.304 4.170 -0.000 0.000 0.287 218 I C 1.075 177.099 176.117 -0.155 0.000 1.049 218 I CA -0.598 60.622 61.300 -0.134 0.000 1.381 218 I CB 0.720 38.645 38.000 -0.126 0.000 1.409 218 I HN 0.509 nan 8.210 nan 0.000 0.523 219 Q N 7.168 126.866 119.800 -0.170 0.000 2.474 219 Q HA 0.125 4.465 4.340 -0.000 0.000 0.256 219 Q C -2.076 173.734 176.000 -0.316 0.000 1.048 219 Q CA -1.444 54.231 55.803 -0.213 0.000 0.922 219 Q CB -0.038 28.588 28.738 -0.187 0.000 1.288 219 Q HN 0.376 nan 8.270 nan 0.000 0.484 220 P HA -0.122 nan 4.420 nan 0.000 0.264 220 P C -0.703 175.892 177.300 -1.174 0.000 1.193 220 P CA 0.346 62.871 63.100 -0.958 0.000 0.763 220 P CB 0.001 30.937 31.700 -1.273 0.000 0.810 221 F N 0.999 120.924 119.950 -0.041 0.000 3.100 221 F HA -0.189 4.338 4.527 -0.000 0.000 0.283 221 F C 1.324 177.092 175.800 -0.053 0.000 0.900 221 F CA 0.686 58.661 58.000 -0.041 0.000 1.010 221 F CB -2.884 36.096 39.000 -0.032 0.000 1.029 221 F HN 0.434 nan 8.300 nan 0.000 0.637 222 G N -0.457 108.308 108.800 -0.060 0.000 2.777 222 G HA2 0.372 4.332 3.960 -0.000 0.000 0.211 222 G HA3 0.372 4.332 3.960 -0.000 0.000 0.211 222 G C 0.629 175.482 174.900 -0.080 0.000 1.149 222 G CA 0.357 45.409 45.100 -0.079 0.000 0.785 222 G HN 0.906 nan 8.290 nan 0.000 0.536 223 A N 1.177 123.966 122.820 -0.051 0.000 2.294 223 A HA 0.661 4.981 4.320 -0.000 0.000 0.316 223 A C 0.463 178.040 177.584 -0.012 0.000 1.359 223 A CA 0.038 52.046 52.037 -0.049 0.000 0.956 223 A CB 0.200 19.176 19.000 -0.040 0.000 1.155 223 A HN 0.380 nan 8.150 nan 0.000 0.544 224 T N -0.803 113.727 114.554 -0.041 0.000 2.858 224 T HA 0.752 5.102 4.350 -0.000 0.000 0.285 224 T C -0.390 174.246 174.700 -0.107 0.000 1.052 224 T CA -0.643 61.428 62.100 -0.048 0.000 1.009 224 T CB 1.113 69.951 68.868 -0.050 0.000 1.241 224 T HN 0.356 nan 8.240 nan 0.000 0.542 225 I N 2.384 122.865 120.570 -0.149 0.000 2.595 225 I HA 0.287 4.457 4.170 -0.000 0.000 0.275 225 I C -1.546 174.442 176.117 -0.215 0.000 1.092 225 I CA -2.193 58.932 61.300 -0.292 0.000 1.145 225 I CB 2.085 39.835 38.000 -0.416 0.000 1.276 225 I HN 0.600 nan 8.210 nan 0.000 0.497 226 P HA -0.098 nan 4.420 nan 0.000 0.229 226 P C -0.280 176.962 177.300 -0.096 0.000 1.160 226 P CA 1.109 64.131 63.100 -0.131 0.000 0.777 226 P CB 0.452 32.097 31.700 -0.092 0.000 0.814 227 Y N -0.989 119.076 120.300 -0.392 0.000 2.513 227 Y HA 0.435 4.985 4.550 -0.000 0.000 0.340 227 Y C -1.352 174.213 175.900 -0.560 0.000 1.055 227 Y CA -1.382 56.465 58.100 -0.420 0.000 1.020 227 Y CB 1.308 39.425 38.460 -0.572 0.000 1.301 227 Y HN -0.312 nan 8.280 nan 0.000 0.453 228 Y N 5.720 125.548 120.300 -0.785 0.000 2.356 228 Y HA 0.427 4.977 4.550 -0.000 0.000 0.334 228 Y C -0.553 174.964 175.900 -0.638 0.000 0.958 228 Y CA -0.708 57.087 58.100 -0.509 0.000 1.196 228 Y CB 0.506 38.768 38.460 -0.329 0.000 1.137 228 Y HN 0.450 nan 8.280 nan 0.000 0.485 229 F N 0.845 120.770 119.950 -0.042 0.000 2.408 229 F HA 0.422 4.949 4.527 -0.000 0.000 0.303 229 F C 0.977 176.815 175.800 0.064 0.000 1.268 229 F CA 0.100 58.164 58.000 0.106 0.000 1.218 229 F CB 0.645 39.762 39.000 0.195 0.000 1.283 229 F HN 0.235 nan 8.300 nan 0.000 0.545 230 T N -0.651 114.098 114.554 0.325 0.000 2.894 230 T HA 0.601 4.951 4.350 -0.000 0.000 0.309 230 T C -0.718 174.089 174.700 0.179 0.000 1.208 230 T CA 0.079 62.294 62.100 0.191 0.000 1.016 230 T CB 1.147 70.086 68.868 0.119 0.000 1.192 230 T HN 1.341 nan 8.240 nan 0.000 0.491 231 G N 2.271 111.154 108.800 0.140 0.000 2.692 231 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.686 231 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.686 231 G C -0.921 174.068 174.900 0.148 0.000 1.243 231 G CA -0.436 44.742 45.100 0.131 0.000 0.782 231 G HN 1.118 nan 8.290 nan 0.000 0.625 232 H N 1.031 120.128 119.070 0.044 0.000 2.548 232 H HA 0.395 4.951 4.556 -0.000 0.000 0.331 232 H C 1.114 176.455 175.328 0.022 0.000 1.093 232 H CA 0.413 56.485 56.048 0.040 0.000 1.367 232 H CB 1.428 31.205 29.762 0.026 0.000 1.455 232 H HN 0.704 nan 8.280 nan 0.000 0.519 233 E N 2.446 122.414 120.200 -0.386 0.000 2.099 233 E HA 0.209 4.559 4.350 -0.000 0.000 0.191 233 E C 0.326 176.882 176.600 -0.074 0.000 0.962 233 E CA 0.520 56.646 56.400 -0.456 0.000 0.826 233 E CB 0.561 30.053 29.700 -0.348 0.000 0.788 233 E HN 0.886 nan 8.360 nan 0.000 0.461 234 G N 0.315 109.096 108.800 -0.031 0.000 2.313 234 G HA2 0.093 4.053 3.960 -0.000 0.000 0.296 234 G HA3 0.093 4.053 3.960 -0.000 0.000 0.296 234 G C -2.991 171.821 174.900 -0.147 0.000 1.356 234 G CA -1.024 44.048 45.100 -0.047 0.000 0.833 234 G HN -0.143 nan 8.290 nan 0.000 0.552 235 P HA 0.185 nan 4.420 nan 0.000 0.268 235 P C -0.738 176.442 177.300 -0.199 0.000 1.205 235 P CA 0.464 63.237 63.100 -0.546 0.000 0.771 235 P CB 2.029 33.069 31.700 -1.101 0.000 0.858 236 D N 0.853 121.178 120.400 -0.126 0.000 2.876 236 D HA 0.157 4.797 4.640 -0.000 0.000 0.197 236 D C -0.096 176.163 176.300 -0.067 0.000 1.304 236 D CA -0.292 53.683 54.000 -0.043 0.000 1.152 236 D CB 0.827 41.635 40.800 0.013 0.000 1.169 236 D HN 0.264 nan 8.370 nan 0.000 0.567 237 S N -0.749 114.879 115.700 -0.120 0.000 2.584 237 S HA 0.380 4.850 4.470 -0.000 0.000 0.270 237 S C 0.339 174.805 174.600 -0.224 0.000 1.346 237 S CA -0.423 57.623 58.200 -0.257 0.000 1.018 237 S CB 0.482 63.265 63.200 -0.695 0.000 0.899 237 S HN 0.573 nan 8.310 nan 0.000 0.542 238 C N -0.079 119.120 119.300 -0.169 0.000 3.288 238 C HA 0.947 5.407 4.460 -0.000 0.000 0.318 238 C C -0.438 174.591 174.990 0.064 0.000 1.356 238 C CA -1.306 57.697 59.018 -0.024 0.000 1.359 238 C CB 0.243 28.003 27.740 0.034 0.000 1.688 238 C HN 1.193 nan 8.230 nan 0.000 0.467 239 C N 1.072 120.470 119.300 0.164 0.000 3.288 239 C HA 0.892 5.352 4.460 -0.000 0.000 0.318 239 C C -0.418 174.767 174.990 0.325 0.000 1.356 239 C CA -0.679 58.487 59.018 0.247 0.000 1.359 239 C CB 0.448 28.353 27.740 0.275 0.000 1.688 239 C HN 1.392 nan 8.230 nan 0.000 0.467 240 I N 0.155 120.915 120.570 0.318 0.000 3.205 240 I HA 0.936 5.106 4.170 -0.000 0.000 0.310 240 I C -0.626 175.697 176.117 0.344 0.000 1.089 240 I CA -0.356 61.135 61.300 0.318 0.000 1.023 240 I CB 1.619 39.712 38.000 0.155 0.000 1.269 240 I HN 0.887 nan 8.210 nan 0.000 0.512 241 D N -0.010 120.553 120.400 0.272 0.000 2.497 241 D HA 0.253 4.893 4.640 -0.000 0.000 0.243 241 D C 0.612 176.922 176.300 0.017 0.000 1.039 241 D CA -0.355 53.636 54.000 -0.015 0.000 1.052 241 D CB 1.300 42.085 40.800 -0.025 0.000 1.344 241 D HN 0.620 nan 8.370 nan 0.000 0.553 242 S N -1.017 114.656 115.700 -0.046 0.000 2.500 242 S HA -0.159 4.311 4.470 -0.000 0.000 0.239 242 S C 0.561 175.189 174.600 0.047 0.000 0.989 242 S CA 0.831 59.051 58.200 0.034 0.000 0.951 242 S CB -0.372 62.831 63.200 0.006 0.000 0.759 242 S HN 0.453 nan 8.310 nan 0.000 0.523 243 D N 1.146 121.589 120.400 0.072 0.000 2.340 243 D HA 0.170 4.810 4.640 -0.000 0.000 0.217 243 D C -0.061 176.282 176.300 0.070 0.000 1.081 243 D CA 0.110 54.161 54.000 0.086 0.000 0.842 243 D CB -0.132 40.769 40.800 0.168 0.000 0.934 243 D HN 0.227 nan 8.370 nan 0.000 0.511 244 D N 0.431 120.871 120.400 0.067 0.000 3.017 244 D HA -0.149 4.491 4.640 -0.000 0.000 0.220 244 D C -0.387 175.949 176.300 0.060 0.000 1.141 244 D CA 0.456 54.500 54.000 0.073 0.000 0.848 244 D CB -1.012 39.842 40.800 0.089 0.000 1.102 244 D HN 0.287 nan 8.370 nan 0.000 0.427 245 N N 0.608 119.347 118.700 0.066 0.000 2.513 245 N HA 0.352 5.092 4.740 -0.000 0.000 0.274 245 N C 0.231 175.706 175.510 -0.058 0.000 1.189 245 N CA -0.136 52.883 53.050 -0.053 0.000 0.975 245 N CB 1.311 39.743 38.487 -0.093 0.000 1.157 245 N HN 0.244 nan 8.380 nan 0.000 0.465 246 L N 2.440 123.504 121.223 -0.265 0.000 2.296 246 L HA 0.376 4.716 4.340 -0.000 0.000 0.286 246 L C -1.159 175.623 176.870 -0.147 0.000 1.023 246 L CA -0.742 53.956 54.840 -0.237 0.000 0.812 246 L CB 0.568 42.230 42.059 -0.662 0.000 1.223 246 L HN 0.499 nan 8.230 nan 0.000 0.421 247 Y N 3.731 124.062 120.300 0.051 0.000 2.334 247 Y HA 0.418 4.968 4.550 -0.000 0.000 0.336 247 Y C -0.056 175.876 175.900 0.054 0.000 0.960 247 Y CA -0.777 57.365 58.100 0.071 0.000 1.164 247 Y CB 1.893 40.384 38.460 0.052 0.000 1.155 247 Y HN 0.160 nan 8.280 nan 0.000 0.478 248 V N 4.025 124.055 119.914 0.194 0.000 2.378 248 V HA 0.653 4.773 4.120 -0.000 0.000 0.288 248 V C 0.313 176.452 176.094 0.074 0.000 1.016 248 V CA -0.965 61.416 62.300 0.135 0.000 0.840 248 V CB 0.996 32.959 31.823 0.233 0.000 0.994 248 V HN 0.936 nan 8.190 nan 0.000 0.431 252 G N 3.666 112.057 108.800 -0.683 0.000 2.179 252 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 252 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 252 G C 0.429 175.202 174.900 -0.212 0.000 0.977 252 G CA 0.686 45.489 45.100 -0.494 0.000 0.641 252 G HN 0.623 nan 8.290 nan 0.000 0.533 253 Q N -0.566 119.146 119.800 -0.148 0.000 2.189 253 Q HA 0.421 4.761 4.340 -0.000 0.000 0.223 253 Q C 1.556 177.518 176.000 -0.063 0.000 0.828 253 Q CA 0.179 55.942 55.803 -0.066 0.000 0.967 253 Q CB 1.126 29.851 28.738 -0.020 0.000 1.139 253 Q HN 1.455 nan 8.270 nan 0.000 0.497 254 G N 2.872 111.617 108.800 -0.091 0.000 2.338 254 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.296 254 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.296 254 G C -0.159 174.689 174.900 -0.087 0.000 1.040 254 G CA 0.986 46.029 45.100 -0.095 0.000 1.004 254 G HN 0.400 nan 8.290 nan 0.000 0.509 255 R N -2.855 117.608 120.500 -0.062 0.000 2.741 255 R HA 0.800 5.140 4.340 -0.000 0.000 0.274 255 R C -1.318 174.971 176.300 -0.018 0.000 1.029 255 R CA -1.077 54.996 56.100 -0.045 0.000 0.880 255 R CB 1.219 31.507 30.300 -0.020 0.000 1.264 255 R HN 0.457 nan 8.270 nan 0.000 0.465 256 V N 1.405 121.314 119.914 -0.008 0.000 2.686 256 V HA 0.499 4.619 4.120 -0.000 0.000 0.306 256 V C -0.823 175.277 176.094 0.009 0.000 1.065 256 V CA -0.731 61.582 62.300 0.022 0.000 0.894 256 V CB 1.918 33.761 31.823 0.034 0.000 1.004 256 V HN 0.523 nan 8.190 nan 0.000 0.424 257 L N 4.360 125.600 121.223 0.028 0.000 2.325 257 L HA 0.750 5.090 4.340 -0.000 0.000 0.278 257 L C -0.822 175.906 176.870 -0.236 0.000 1.023 257 L CA -0.828 53.943 54.840 -0.114 0.000 0.811 257 L CB 2.179 44.215 42.059 -0.039 0.000 1.249 257 L HN 0.387 nan 8.230 nan 0.000 0.431 258 V N 2.284 121.905 119.914 -0.488 0.000 2.555 258 V HA 0.511 4.631 4.120 -0.000 0.000 0.302 258 V C -0.672 174.949 176.094 -0.789 0.000 1.038 258 V CA -0.597 61.384 62.300 -0.531 0.000 0.887 258 V CB 1.699 33.287 31.823 -0.393 0.000 0.991 258 V HN 0.398 nan 8.190 nan 0.000 0.434 259 F N 2.354 122.057 119.950 -0.412 0.000 2.561 259 F HA 0.583 5.109 4.527 -0.000 0.000 0.321 259 F C 0.491 176.073 175.800 -0.363 0.000 1.065 259 F CA -0.884 56.885 58.000 -0.385 0.000 0.934 259 F CB 1.660 40.379 39.000 -0.469 0.000 1.215 259 F HN 0.648 nan 8.300 nan 0.000 0.471 260 N N 0.753 119.416 118.700 -0.061 0.000 2.418 260 N HA 0.155 4.895 4.740 -0.000 0.000 0.283 260 N C 0.558 176.086 175.510 0.031 0.000 1.267 260 N CA -0.683 52.327 53.050 -0.066 0.000 0.975 260 N CB 0.232 38.694 38.487 -0.041 0.000 1.167 260 N HN 0.692 nan 8.380 nan 0.000 0.581 261 K N -0.744 119.708 120.400 0.086 0.000 2.281 261 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 261 K C 0.994 177.812 176.600 0.363 0.000 1.046 261 K CA 1.088 57.511 56.287 0.227 0.000 0.938 261 K CB -0.117 32.477 32.500 0.157 0.000 0.737 261 K HN 0.402 nan 8.250 nan 0.000 0.458 262 R N 0.110 120.791 120.500 0.301 0.000 2.317 262 R HA 0.070 4.410 4.340 -0.000 0.000 0.208 262 R C 0.534 177.077 176.300 0.406 0.000 0.914 262 R CA 0.459 56.774 56.100 0.358 0.000 1.060 262 R CB 0.455 30.972 30.300 0.362 0.000 1.015 262 R HN 0.574 nan 8.270 nan 0.000 0.498 263 G N 0.324 109.353 108.800 0.383 0.000 2.132 263 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.234 263 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.234 263 G C -0.347 174.585 174.900 0.053 0.000 0.989 263 G CA -0.303 44.904 45.100 0.178 0.000 0.676 263 G HN 0.294 nan 8.290 nan 0.000 0.522 264 Y N 1.336 121.713 120.300 0.128 0.000 2.323 264 Y HA 0.497 5.047 4.550 -0.000 0.000 0.331 264 Y C -1.567 174.316 175.900 -0.029 0.000 1.092 264 Y CA -2.152 55.999 58.100 0.086 0.000 1.150 264 Y CB 1.645 40.126 38.460 0.034 0.000 1.200 264 Y HN -0.007 nan 8.280 nan 0.000 0.472 265 P HA 0.081 nan 4.420 nan 0.000 0.271 265 P C 0.137 177.281 177.300 -0.259 0.000 1.216 265 P CA 0.425 63.203 63.100 -0.537 0.000 0.771 265 P CB 1.012 32.377 31.700 -0.558 0.000 0.864 266 I N -0.384 119.998 120.570 -0.314 0.000 4.541 266 I HA 0.529 4.699 4.170 -0.000 0.000 0.337 266 I C 0.302 176.427 176.117 0.013 0.000 1.338 266 I CA -0.345 60.863 61.300 -0.153 0.000 1.244 266 I CB 0.934 38.771 38.000 -0.273 0.000 1.417 266 I HN 0.337 nan 8.210 nan 0.000 0.501 267 G N 1.168 109.929 108.800 -0.065 0.000 2.646 267 G HA2 0.569 4.529 3.960 -0.000 0.000 0.291 267 G HA3 0.569 4.529 3.960 -0.000 0.000 0.291 267 G C -2.234 172.610 174.900 -0.094 0.000 1.445 267 G CA -0.421 44.704 45.100 0.043 0.000 0.814 267 G HN 0.191 nan 8.290 nan 0.000 0.495 268 Q N -0.036 119.725 119.800 -0.065 0.000 2.284 268 Q HA 0.612 4.952 4.340 -0.000 0.000 0.269 268 Q C -1.670 174.296 176.000 -0.057 0.000 1.026 268 Q CA -0.701 55.062 55.803 -0.068 0.000 0.831 268 Q CB 2.267 30.974 28.738 -0.051 0.000 1.322 268 Q HN 0.524 nan 8.270 nan 0.000 0.419 269 I N 4.753 125.293 120.570 -0.050 0.000 2.410 269 I HA 0.362 4.532 4.170 -0.000 0.000 0.286 269 I C -0.684 175.396 176.117 -0.062 0.000 1.009 269 I CA -0.604 60.662 61.300 -0.057 0.000 1.111 269 I CB 1.377 39.348 38.000 -0.049 0.000 1.262 269 I HN 0.452 nan 8.210 nan 0.000 0.443 270 L N 6.035 127.216 121.223 -0.070 0.000 2.343 270 L HA 0.533 4.873 4.340 -0.000 0.000 0.275 270 L C -0.318 176.466 176.870 -0.144 0.000 1.056 270 L CA -0.942 53.847 54.840 -0.084 0.000 0.804 270 L CB 1.446 43.470 42.059 -0.059 0.000 1.203 270 L HN 0.369 nan 8.230 nan 0.000 0.440 271 I N 2.770 123.223 120.570 -0.196 0.000 2.353 271 I HA 0.321 4.491 4.170 -0.000 0.000 0.293 271 I C -2.076 173.887 176.117 -0.256 0.000 0.992 271 I CA -2.562 58.514 61.300 -0.374 0.000 1.268 271 I CB 1.048 38.781 38.000 -0.445 0.000 1.387 271 I HN 0.216 nan 8.210 nan 0.000 0.478 272 P HA 0.142 nan 4.420 nan 0.000 0.264 272 P C 0.837 178.121 177.300 -0.026 0.000 1.183 272 P CA 0.709 63.767 63.100 -0.069 0.000 0.763 272 P CB 0.544 32.261 31.700 0.029 0.000 0.807 273 G N 3.198 112.009 108.800 0.018 0.000 2.176 273 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.253 273 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.253 273 G C 1.253 176.207 174.900 0.090 0.000 0.979 273 G CA 0.457 45.608 45.100 0.085 0.000 0.641 273 G HN 0.664 nan 8.290 nan 0.000 0.530 274 R N 0.301 120.812 120.500 0.017 0.000 2.105 274 R HA -0.072 4.268 4.340 -0.000 0.000 0.239 274 R C 1.569 177.869 176.300 -0.000 0.000 1.135 274 R CA 1.833 57.930 56.100 -0.005 0.000 0.967 274 R CB -0.624 29.655 30.300 -0.035 0.000 0.861 274 R HN 0.295 nan 8.270 nan 0.000 0.442 275 D N 1.117 121.523 120.400 0.010 0.000 2.221 275 D HA -0.132 4.508 4.640 -0.000 0.000 0.204 275 D C 0.978 177.281 176.300 0.006 0.000 0.982 275 D CA 1.288 55.293 54.000 0.008 0.000 0.857 275 D CB -0.036 40.772 40.800 0.014 0.000 0.934 275 D HN 0.439 nan 8.370 nan 0.000 0.475 276 E N -0.878 119.337 120.200 0.025 0.000 2.479 276 E HA 0.281 4.631 4.350 -0.000 0.000 0.193 276 E C 1.243 177.763 176.600 -0.133 0.000 1.049 276 E CA 0.336 56.737 56.400 0.002 0.000 0.870 276 E CB 0.491 30.263 29.700 0.120 0.000 0.944 276 E HN 0.237 nan 8.360 nan 0.000 0.492 277 G N 0.510 109.243 108.800 -0.112 0.000 2.157 277 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.239 277 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.239 277 G C 0.130 174.895 174.900 -0.225 0.000 0.982 277 G CA -0.100 44.898 45.100 -0.170 0.000 0.650 277 G HN 0.328 nan 8.290 nan 0.000 0.527 281 R N 2.264 122.661 120.500 -0.171 0.000 4.680 281 R HA 0.173 4.513 4.340 -0.000 0.000 0.222 281 R C 0.253 176.551 176.300 -0.003 0.000 1.803 281 R CA -0.099 55.878 56.100 -0.205 0.000 1.560 281 R CB -0.014 30.248 30.300 -0.063 0.000 1.412 281 R HN 0.176 nan 8.270 nan 0.000 0.815 282 S N -0.184 115.503 115.700 -0.023 0.000 2.430 282 S HA 0.045 4.515 4.470 -0.000 0.000 0.282 282 S C 1.280 175.953 174.600 0.121 0.000 1.186 282 S CA -0.595 57.627 58.200 0.037 0.000 1.060 282 S CB 1.290 64.480 63.200 -0.017 0.000 0.966 282 S HN 0.467 nan 8.310 nan 0.000 0.501 283 T N -1.051 113.592 114.554 0.149 0.000 2.969 283 T HA 0.274 4.624 4.350 -0.000 0.000 0.250 283 T C 0.092 174.862 174.700 0.117 0.000 1.021 283 T CA 0.050 62.247 62.100 0.161 0.000 1.003 283 T CB -0.301 68.665 68.868 0.163 0.000 1.040 283 T HN 0.772 nan 8.240 nan 0.000 0.492 284 H N 1.466 120.561 119.070 0.042 0.000 3.086 284 H HA 0.518 5.074 4.556 -0.000 0.000 0.353 284 H C -3.195 172.139 175.328 0.011 0.000 1.134 284 H CA -1.297 54.768 56.048 0.029 0.000 1.248 284 H CB 2.972 32.745 29.762 0.019 0.000 1.878 284 H HN 0.017 nan 8.280 nan 0.000 0.527 285 P HA 0.331 nan 4.420 nan 0.000 0.304 285 P C -1.563 175.803 177.300 0.109 0.000 1.381 285 P CA -0.897 62.228 63.100 0.042 0.000 0.995 285 P CB 2.899 34.590 31.700 -0.014 0.000 1.194 286 Q N 1.414 121.187 119.800 -0.044 0.000 2.403 286 Q HA 0.481 4.821 4.340 -0.000 0.000 0.267 286 Q C -1.945 174.032 176.000 -0.038 0.000 0.991 286 Q CA -0.319 55.538 55.803 0.090 0.000 0.906 286 Q CB 1.079 29.981 28.738 0.274 0.000 1.422 286 Q HN 0.253 nan 8.270 nan 0.000 0.400 287 F N 2.822 122.789 119.950 0.029 0.000 2.396 287 F HA 0.470 4.997 4.527 -0.000 0.000 0.343 287 F C 0.664 176.180 175.800 -0.473 0.000 1.104 287 F CA -0.507 57.388 58.000 -0.174 0.000 1.161 287 F CB 0.794 39.676 39.000 -0.197 0.000 1.146 287 F HN 0.429 nan 8.300 nan 0.000 0.522 288 I N 5.448 125.758 120.570 -0.433 0.000 2.517 288 I HA 0.081 4.251 4.170 -0.000 0.000 0.285 288 I C -2.029 173.744 176.117 -0.574 0.000 1.106 288 I CA -1.681 59.068 61.300 -0.920 0.000 1.402 288 I CB 0.370 38.094 38.000 -0.460 0.000 1.399 288 I HN 0.273 nan 8.210 nan 0.000 0.535 289 P HA -0.084 nan 4.420 nan 0.000 0.263 289 P C 0.821 177.915 177.300 -0.344 0.000 1.168 289 P CA 0.852 63.674 63.100 -0.462 0.000 0.759 289 P CB 0.425 31.888 31.700 -0.395 0.000 0.782 290 G N 0.959 109.550 108.800 -0.347 0.000 2.189 290 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.267 290 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.267 290 G C 0.408 175.200 174.900 -0.179 0.000 0.975 290 G CA 0.623 45.579 45.100 -0.240 0.000 0.644 290 G HN 0.835 nan 8.290 nan 0.000 0.537 291 T N -1.102 113.341 114.554 -0.184 0.000 2.864 291 T HA 0.566 4.916 4.350 -0.000 0.000 0.289 291 T C 1.035 175.675 174.700 -0.100 0.000 1.082 291 T CA 0.228 62.254 62.100 -0.124 0.000 1.009 291 T CB 0.899 69.707 68.868 -0.100 0.000 1.234 291 T HN 0.518 nan 8.240 nan 0.000 0.526 292 N N 0.772 119.446 118.700 -0.042 0.000 2.235 292 N HA 0.125 4.865 4.740 -0.000 0.000 0.209 292 N C 0.237 175.859 175.510 0.187 0.000 1.122 292 N CA -0.476 52.601 53.050 0.045 0.000 0.845 292 N CB 0.400 38.877 38.487 -0.018 0.000 1.004 292 N HN 0.432 nan 8.380 nan 0.000 0.499 293 Q N 1.527 121.369 119.800 0.069 0.000 2.295 293 Q HA 0.196 4.536 4.340 -0.000 0.000 0.259 293 Q C -1.177 174.704 176.000 -0.197 0.000 0.976 293 Q CA -0.689 55.065 55.803 -0.081 0.000 0.923 293 Q CB 0.792 29.442 28.738 -0.147 0.000 1.185 293 Q HN 0.334 nan 8.270 nan 0.000 0.410 294 L N 5.343 126.328 121.223 -0.397 0.000 2.307 294 L HA 0.455 4.794 4.340 -0.000 0.000 0.282 294 L C -1.092 175.505 176.870 -0.455 0.000 1.051 294 L CA -0.371 54.061 54.840 -0.679 0.000 0.804 294 L CB 1.187 42.732 42.059 -0.857 0.000 1.197 294 L HN 0.613 nan 8.230 nan 0.000 0.431 295 I N 6.105 126.446 120.570 -0.381 0.000 2.441 295 I HA 0.432 4.602 4.170 -0.000 0.000 0.295 295 I C -0.286 175.749 176.117 -0.137 0.000 0.994 295 I CA -0.396 60.731 61.300 -0.288 0.000 1.144 295 I CB 1.539 39.387 38.000 -0.253 0.000 1.314 295 I HN 0.524 nan 8.210 nan 0.000 0.445 296 I N 5.375 125.921 120.570 -0.040 0.000 2.533 296 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 296 I C -0.251 175.945 176.117 0.132 0.000 1.056 296 I CA -0.630 60.696 61.300 0.043 0.000 1.057 296 I CB 2.185 40.207 38.000 0.036 0.000 1.240 296 I HN 0.618 nan 8.210 nan 0.000 0.423 297 C N 2.840 122.212 119.300 0.119 0.000 2.358 297 C HA 0.921 5.381 4.460 -0.000 0.000 0.342 297 C C 0.172 175.246 174.990 0.141 0.000 1.234 297 C CA -0.497 58.596 59.018 0.124 0.000 1.969 297 C CB 0.895 28.669 27.740 0.057 0.000 2.346 297 C HN 0.838 nan 8.230 nan 0.000 0.525 298 S N 1.366 117.167 115.700 0.168 0.000 2.625 298 S HA 0.823 5.293 4.470 -0.000 0.000 0.271 298 S C -1.369 173.308 174.600 0.129 0.000 1.161 298 S CA -0.531 57.753 58.200 0.141 0.000 0.820 298 S CB 1.642 64.921 63.200 0.132 0.000 1.137 298 S HN 1.235 nan 8.310 nan 0.000 0.470 299 N N 0.120 118.877 118.700 0.095 0.000 2.416 299 N HA 0.497 5.237 4.740 -0.000 0.000 0.276 299 N C -1.571 173.991 175.510 0.087 0.000 1.261 299 N CA -0.659 52.440 53.050 0.083 0.000 0.790 299 N CB 1.519 40.039 38.487 0.055 0.000 1.554 299 N HN 0.363 nan 8.380 nan 0.000 0.481 300 D N 0.242 120.700 120.400 0.096 0.000 2.643 300 D HA 0.364 5.004 4.640 -0.000 0.000 0.244 300 D C 0.778 177.142 176.300 0.107 0.000 1.257 300 D CA -0.365 53.704 54.000 0.115 0.000 0.831 300 D CB -0.228 40.664 40.800 0.154 0.000 1.043 300 D HN 0.628 nan 8.370 nan 0.000 0.488 301 I N 0.291 120.922 120.570 0.101 0.000 2.145 301 I HA -0.261 3.909 4.170 -0.000 0.000 0.244 301 I C 1.247 177.425 176.117 0.101 0.000 1.075 301 I CA 1.144 62.514 61.300 0.116 0.000 1.332 301 I CB -0.133 37.965 38.000 0.164 0.000 1.033 301 I HN 0.212 nan 8.210 nan 0.000 0.410 305 G N -1.251 107.601 108.800 0.088 0.000 2.440 305 G HA2 0.606 4.566 3.960 -0.000 0.000 0.684 305 G HA3 0.606 4.566 3.960 -0.000 0.000 0.684 305 G C 0.195 175.131 174.900 0.060 0.000 1.309 305 G CA 0.952 46.096 45.100 0.074 0.000 0.931 305 G HN 2.400 nan 8.290 nan 0.000 0.612 306 G N -0.850 107.978 108.800 0.046 0.000 3.313 306 G HA2 0.572 4.532 3.960 -0.000 0.000 0.659 306 G HA3 0.572 4.532 3.960 -0.000 0.000 0.659 306 G C -0.318 174.597 174.900 0.026 0.000 1.286 306 G CA 0.605 45.720 45.100 0.025 0.000 1.077 306 G HN 1.786 nan 8.290 nan 0.000 0.551 310 Y N 0.634 120.984 120.300 0.082 0.000 2.596 310 Y HA 0.808 5.358 4.550 -0.000 0.000 0.326 310 Y C 0.569 176.448 175.900 -0.036 0.000 1.167 310 Y CA -0.547 57.588 58.100 0.059 0.000 1.246 310 Y CB 2.192 40.660 38.460 0.014 0.000 1.347 310 Y HN 0.470 nan 8.280 nan 0.000 0.515 311 T N 0.710 115.328 114.554 0.107 0.000 2.853 311 T HA 0.732 5.082 4.350 -0.000 0.000 0.311 311 T C -1.733 172.922 174.700 -0.075 0.000 1.307 311 T CA -0.447 61.589 62.100 -0.106 0.000 1.019 311 T CB 0.847 69.529 68.868 -0.310 0.000 1.264 311 T HN 0.903 nan 8.240 nan 0.000 0.497 312 V N 0.833 120.657 119.914 -0.151 0.000 3.279 312 V HA 0.717 4.837 4.120 -0.000 0.000 0.296 312 V C -1.629 174.357 176.094 -0.179 0.000 1.470 312 V CA -1.291 60.926 62.300 -0.138 0.000 1.065 312 V CB 2.014 33.758 31.823 -0.132 0.000 1.124 312 V HN 0.825 nan 8.190 nan 0.000 0.461 313 N N 1.206 119.797 118.700 -0.181 0.000 2.419 313 N HA 0.664 5.404 4.740 -0.000 0.000 0.277 313 N C 0.218 175.603 175.510 -0.207 0.000 1.006 313 N CA 0.475 53.421 53.050 -0.174 0.000 0.923 313 N CB 2.018 40.389 38.487 -0.194 0.000 1.140 313 N HN 1.219 nan 8.380 nan 0.000 0.488 314 G N 0.379 109.152 108.800 -0.045 0.000 2.535 314 G HA2 0.267 4.227 3.960 -0.000 0.000 0.282 314 G HA3 0.267 4.227 3.960 -0.000 0.000 0.282 314 G C 0.599 175.442 174.900 -0.095 0.000 1.350 314 G CA -0.364 44.774 45.100 0.063 0.000 1.039 314 G HN 0.453 nan 8.290 nan 0.000 0.509 315 F N 0.587 120.584 119.950 0.077 0.000 2.234 315 F HA 0.290 4.817 4.527 -0.000 0.000 0.299 315 F C 1.675 177.413 175.800 -0.104 0.000 1.087 315 F CA 1.593 59.462 58.000 -0.219 0.000 1.340 315 F CB 0.033 38.811 39.000 -0.370 0.000 1.031 315 F HN 0.514 nan 8.300 nan 0.000 0.500 316 A N -0.985 121.938 122.820 0.172 0.000 2.568 316 A HA 0.507 4.827 4.320 -0.000 0.000 0.291 316 A C -0.681 176.784 177.584 -0.199 0.000 1.159 316 A CA -1.015 51.047 52.037 0.042 0.000 0.679 316 A CB 0.764 19.834 19.000 0.115 0.000 1.285 316 A HN -0.061 nan 8.150 nan 0.000 0.428 317 K N 0.408 120.679 120.400 -0.214 0.000 2.319 317 K HA 0.375 4.695 4.320 -0.000 0.000 0.265 317 K C 0.841 177.059 176.600 -0.636 0.000 1.000 317 K CA 0.515 56.588 56.287 -0.356 0.000 0.943 317 K CB 0.493 32.870 32.500 -0.204 0.000 0.950 317 K HN 0.879 nan 8.250 nan 0.000 0.485 318 G N 0.930 109.236 108.800 -0.823 0.000 2.690 318 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.239 318 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.239 318 G C -0.528 174.199 174.900 -0.289 0.000 1.233 318 G CA -0.077 44.560 45.100 -0.773 0.000 0.847 318 G HN 0.698 nan 8.290 nan 0.000 0.588 319 H N -0.013 118.948 119.070 -0.182 0.000 2.511 319 H HA 0.268 4.824 4.556 -0.000 0.000 0.346 319 H C 0.331 175.666 175.328 0.012 0.000 1.128 319 H CA -0.370 55.652 56.048 -0.043 0.000 1.342 319 H CB 0.976 30.776 29.762 0.062 0.000 1.470 319 H HN 0.222 nan 8.280 nan 0.000 0.546 320 Q N 3.998 123.423 119.800 -0.624 0.000 2.837 320 Q HA 0.123 4.463 4.340 -0.000 0.000 0.235 320 Q C 0.153 175.896 176.000 -0.428 0.000 1.348 320 Q CA -0.169 55.385 55.803 -0.415 0.000 0.990 320 Q CB -0.250 28.340 28.738 -0.247 0.000 1.570 320 Q HN 0.770 nan 8.270 nan 0.000 0.575 321 S N 0.060 115.751 115.700 -0.014 0.000 2.632 321 S HA 0.119 4.589 4.470 -0.000 0.000 0.254 321 S C 1.070 175.814 174.600 0.240 0.000 1.291 321 S CA -0.586 57.726 58.200 0.186 0.000 0.974 321 S CB 0.197 63.617 63.200 0.366 0.000 1.016 321 S HN 0.589 nan 8.310 nan 0.000 0.579 322 F N 2.423 122.427 119.950 0.089 0.000 2.120 322 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 322 F C 2.802 178.489 175.800 -0.189 0.000 1.095 322 F CA 2.063 60.035 58.000 -0.048 0.000 1.249 322 F CB -0.468 38.475 39.000 -0.094 0.000 0.995 322 F HN 0.719 nan 8.300 nan 0.000 0.480 323 Q N -0.964 118.660 119.800 -0.294 0.000 2.443 323 Q HA -0.199 4.141 4.340 -0.000 0.000 0.213 323 Q C 0.809 176.388 176.000 -0.703 0.000 0.982 323 Q CA 1.581 57.023 55.803 -0.601 0.000 0.894 323 Q CB -0.701 27.635 28.738 -0.671 0.000 0.947 323 Q HN 0.546 nan 8.270 nan 0.000 0.480 324 F N -0.048 119.824 119.950 -0.130 0.000 2.746 324 F HA 0.321 4.848 4.527 -0.000 0.000 0.320 324 F C 0.784 176.506 175.800 -0.129 0.000 1.097 324 F CA -0.802 57.135 58.000 -0.105 0.000 1.195 324 F CB 0.416 39.375 39.000 -0.068 0.000 1.056 324 F HN -0.080 nan 8.300 nan 0.000 0.562 325 Q N 0.000 119.770 119.800 -0.050 0.000 2.315 325 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 325 Q CA 0.000 55.771 55.803 -0.053 0.000 1.022 325 Q CB 0.000 28.701 28.738 -0.061 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481