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 1w6t_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMSIITDVYA REVLDSRGNP TLEVEVYTES GAFGRGMVPS GXXXGEHEAV DATA SEQUENCE ELRDGDKSRY GGLGTQKAVD NVNNIIAEAI IGYDVRDQQA IDRAMIALDG DATA SEQUENCE TPNKGKLGAN AILGVSIAVA RAAADYLEIP LYSYLGGFNT KVLPTPMMNI DATA SEQUENCE INGGSHSDAP IAFQEFMILP VGAPTFKEAL RYGAEIFHAL KKILKSRGLE DATA SEQUENCE TAVGDEGGFA PRFEGTEDGV ETILAAIEAA GYVPGKDVFL GFDCASSEFY DATA SEQUENCE DKERKVYDYT KFEGEGAAVR TSAEQIDYLE ELVNKYPIIT IEDGMDENDW DATA SEQUENCE DGWKALTERL GKKVQLVGDD FFVTNTDYLA RGIQEGAANS ILIKVNQIGT DATA SEQUENCE LTETFEAIEM AKEAGYTAVV SHRSGETEDS TIADIAVATN AGQIKTGSLS DATA SEQUENCE RTDRIAKYNQ LLRIEDQLGE VAEYRGLKSF YNLK 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.331 175.328 0.005 0.000 0.993 0 H CA 0.000 56.051 56.048 0.005 0.000 1.023 0 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 1 M N 1.107 120.233 119.600 -0.791 0.000 2.476 1 M HA -0.065 4.415 4.480 0.000 0.000 0.262 1 M C 1.635 177.796 176.300 -0.231 0.000 1.079 1 M CA 1.614 56.702 55.300 -0.354 0.000 1.104 1 M CB -0.056 32.385 32.600 -0.266 0.000 1.409 1 M HN 0.452 nan 8.290 nan 0.000 0.467 2 S N -0.403 115.081 115.700 -0.360 0.000 2.575 2 S HA 0.198 4.668 4.470 0.000 0.000 0.215 2 S C 0.639 175.074 174.600 -0.274 0.000 0.966 2 S CA -0.428 57.384 58.200 -0.646 0.000 0.911 2 S CB -0.137 62.699 63.200 -0.606 0.000 0.780 2 S HN 0.167 nan 8.310 nan 0.000 0.514 3 I N 2.871 123.375 120.570 -0.109 0.000 2.496 3 I HA 0.257 4.427 4.170 0.000 0.000 0.285 3 I C 0.461 176.566 176.117 -0.021 0.000 1.080 3 I CA -1.244 60.036 61.300 -0.033 0.000 1.404 3 I CB 0.143 38.146 38.000 0.006 0.000 1.403 3 I HN 0.234 nan 8.210 nan 0.000 0.539 4 I N 6.215 126.793 120.570 0.012 0.000 2.598 4 I HA -0.043 4.127 4.170 0.000 0.000 0.284 4 I C 1.434 177.584 176.117 0.056 0.000 1.140 4 I CA 0.291 61.614 61.300 0.038 0.000 1.420 4 I CB 0.651 38.683 38.000 0.053 0.000 1.387 4 I HN 0.717 nan 8.210 nan 0.000 0.553 5 T N -0.147 114.452 114.554 0.075 0.000 2.990 5 T HA 0.252 4.602 4.350 0.000 0.000 0.249 5 T C 0.018 174.763 174.700 0.075 0.000 1.039 5 T CA -0.154 61.983 62.100 0.062 0.000 1.036 5 T CB 0.055 68.950 68.868 0.045 0.000 0.994 5 T HN 0.527 nan 8.240 nan 0.000 0.489 6 D N 0.012 120.494 120.400 0.137 0.000 2.859 6 D HA 0.631 5.271 4.640 0.000 0.000 0.223 6 D C -1.664 174.770 176.300 0.224 0.000 1.218 6 D CA -0.518 53.587 54.000 0.174 0.000 0.850 6 D CB 2.770 43.682 40.800 0.186 0.000 1.656 6 D HN 0.037 nan 8.370 nan 0.000 0.484 7 V N 2.280 122.311 119.914 0.194 0.000 2.567 7 V HA 0.462 4.582 4.120 0.000 0.000 0.298 7 V C -1.658 174.569 176.094 0.221 0.000 1.047 7 V CA -0.750 61.645 62.300 0.159 0.000 0.880 7 V CB 1.353 33.222 31.823 0.077 0.000 1.009 7 V HN 0.615 nan 8.190 nan 0.000 0.429 8 Y N 3.879 124.236 120.300 0.095 0.000 2.386 8 Y HA 0.814 5.364 4.550 0.000 0.000 0.334 8 Y C -0.213 175.724 175.900 0.061 0.000 1.002 8 Y CA -0.506 57.648 58.100 0.090 0.000 1.068 8 Y CB 1.863 40.408 38.460 0.142 0.000 1.203 8 Y HN 0.796 nan 8.280 nan 0.000 0.443 9 A N 6.557 128.968 122.820 -0.681 0.000 2.337 9 A HA 0.963 5.283 4.320 0.000 0.000 0.331 9 A C -1.085 176.049 177.584 -0.751 0.000 1.137 9 A CA -0.910 50.812 52.037 -0.526 0.000 0.807 9 A CB 1.171 20.002 19.000 -0.282 0.000 1.250 9 A HN 0.895 nan 8.150 nan 0.000 0.468 10 R N 0.820 121.106 120.500 -0.355 0.000 2.774 10 R HA 0.610 4.950 4.340 0.000 0.000 0.272 10 R C -0.841 175.399 176.300 -0.100 0.000 1.000 10 R CA -0.749 55.234 56.100 -0.195 0.000 0.906 10 R CB 1.315 31.593 30.300 -0.036 0.000 1.227 10 R HN 0.663 nan 8.270 nan 0.000 0.468 11 E N 1.840 122.001 120.200 -0.065 0.000 2.316 11 E HA 0.317 4.667 4.350 0.000 0.000 0.275 11 E C -0.467 176.107 176.600 -0.044 0.000 1.029 11 E CA -0.677 55.685 56.400 -0.064 0.000 0.871 11 E CB 1.188 30.857 29.700 -0.052 0.000 1.022 11 E HN 0.487 nan 8.360 nan 0.000 0.418 12 V N 1.430 121.303 119.914 -0.068 0.000 3.105 12 V HA 0.599 4.719 4.120 0.000 0.000 0.311 12 V C -0.802 175.234 176.094 -0.097 0.000 1.287 12 V CA -1.133 61.137 62.300 -0.050 0.000 1.066 12 V CB 1.357 33.168 31.823 -0.020 0.000 1.105 12 V HN 0.597 nan 8.190 nan 0.000 0.462 13 L N 1.568 122.750 121.223 -0.067 0.000 2.334 13 L HA 0.627 4.967 4.340 0.000 0.000 0.273 13 L C -0.554 176.283 176.870 -0.055 0.000 1.013 13 L CA -0.634 54.155 54.840 -0.084 0.000 0.816 13 L CB 1.855 43.889 42.059 -0.042 0.000 1.278 13 L HN 1.029 nan 8.230 nan 0.000 0.431 14 D N -0.484 119.878 120.400 -0.064 0.000 2.466 14 D HA 0.079 4.719 4.640 0.000 0.000 0.262 14 D C 0.958 177.241 176.300 -0.029 0.000 1.177 14 D CA -0.343 53.630 54.000 -0.046 0.000 1.035 14 D CB 0.897 41.663 40.800 -0.056 0.000 1.105 14 D HN 0.473 nan 8.370 nan 0.000 0.551 15 S N -0.915 114.769 115.700 -0.028 0.000 2.507 15 S HA -0.109 4.361 4.470 0.000 0.000 0.235 15 S C 1.321 175.913 174.600 -0.015 0.000 0.988 15 S CA 0.304 58.493 58.200 -0.018 0.000 0.944 15 S CB -0.399 62.788 63.200 -0.022 0.000 0.762 15 S HN 0.504 nan 8.310 nan 0.000 0.526 16 R N 0.593 121.080 120.500 -0.021 0.000 2.334 16 R HA 0.273 4.613 4.340 0.000 0.000 0.216 16 R C 1.318 177.621 176.300 0.005 0.000 0.905 16 R CA 0.398 56.490 56.100 -0.012 0.000 1.064 16 R CB -0.044 30.242 30.300 -0.024 0.000 1.046 16 R HN 0.558 nan 8.270 nan 0.000 0.508 17 G N 1.703 110.506 108.800 0.006 0.000 2.147 17 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 17 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 17 G C -0.442 174.473 174.900 0.025 0.000 1.005 17 G CA 0.008 45.127 45.100 0.032 0.000 0.713 17 G HN 0.408 nan 8.290 nan 0.000 0.515 18 N N 0.886 119.564 118.700 -0.038 0.000 2.417 18 N HA 0.578 5.318 4.740 0.000 0.000 0.300 18 N C -2.783 172.602 175.510 -0.208 0.000 1.102 18 N CA -1.911 51.083 53.050 -0.093 0.000 0.886 18 N CB 1.741 40.196 38.487 -0.054 0.000 1.203 18 N HN -0.021 nan 8.380 nan 0.000 0.496 19 P HA 0.007 nan 4.420 nan 0.000 0.266 19 P C -0.436 176.741 177.300 -0.204 0.000 1.195 19 P CA 0.217 63.081 63.100 -0.394 0.000 0.768 19 P CB 0.954 32.344 31.700 -0.515 0.000 0.838 20 T N 1.530 115.986 114.554 -0.163 0.000 2.565 20 T HA 0.755 5.105 4.350 0.000 0.000 0.266 20 T C -1.563 173.077 174.700 -0.100 0.000 0.905 20 T CA -0.517 61.517 62.100 -0.110 0.000 1.122 20 T CB 0.272 69.091 68.868 -0.083 0.000 1.437 20 T HN 0.243 nan 8.240 nan 0.000 0.506 21 L N 0.138 121.313 121.223 -0.080 0.000 2.409 21 L HA 0.942 5.282 4.340 0.000 0.000 0.255 21 L C -1.063 175.768 176.870 -0.065 0.000 1.027 21 L CA -0.887 53.907 54.840 -0.078 0.000 0.834 21 L CB 1.786 43.794 42.059 -0.086 0.000 1.426 21 L HN 0.845 nan 8.230 nan 0.000 0.411 22 E N 0.216 120.377 120.200 -0.065 0.000 2.369 22 E HA 0.824 5.174 4.350 0.000 0.000 0.270 22 E C -1.638 174.919 176.600 -0.071 0.000 0.909 22 E CA -1.120 55.248 56.400 -0.053 0.000 0.775 22 E CB 2.662 32.351 29.700 -0.019 0.000 1.270 22 E HN 0.462 nan 8.360 nan 0.000 0.445 23 V N 0.980 120.852 119.914 -0.069 0.000 2.735 23 V HA 0.367 4.487 4.120 0.000 0.000 0.310 23 V C -0.736 175.311 176.094 -0.079 0.000 1.061 23 V CA -0.841 61.416 62.300 -0.072 0.000 0.913 23 V CB 1.729 33.502 31.823 -0.083 0.000 1.005 23 V HN 0.708 nan 8.190 nan 0.000 0.428 24 E N 2.302 122.497 120.200 -0.009 0.000 2.158 24 E HA 0.657 5.007 4.350 0.000 0.000 0.271 24 E C -1.458 175.067 176.600 -0.126 0.000 0.911 24 E CA -0.565 55.759 56.400 -0.127 0.000 0.767 24 E CB 2.606 32.421 29.700 0.193 0.000 1.120 24 E HN 0.412 nan 8.360 nan 0.000 0.405 25 V N 3.777 123.447 119.914 -0.408 0.000 2.555 25 V HA 0.395 4.516 4.120 0.000 0.000 0.302 25 V C -1.208 174.667 176.094 -0.364 0.000 1.038 25 V CA -0.727 61.439 62.300 -0.222 0.000 0.887 25 V CB 0.801 32.509 31.823 -0.193 0.000 0.991 25 V HN 0.565 nan 8.190 nan 0.000 0.434 26 Y N 1.515 121.827 120.300 0.021 0.000 2.462 26 Y HA 0.656 5.206 4.550 0.000 0.000 0.346 26 Y C 0.655 176.571 175.900 0.027 0.000 0.976 26 Y CA -0.858 57.286 58.100 0.073 0.000 1.044 26 Y CB 2.174 40.705 38.460 0.117 0.000 1.230 26 Y HN 0.719 nan 8.280 nan 0.000 0.455 27 T N -2.703 111.958 114.554 0.178 0.000 2.936 27 T HA 0.273 4.623 4.350 0.000 0.000 0.282 27 T C 0.957 175.716 174.700 0.098 0.000 1.003 27 T CA -0.599 61.550 62.100 0.081 0.000 1.005 27 T CB 1.679 70.548 68.868 0.002 0.000 1.097 27 T HN 0.676 nan 8.240 nan 0.000 0.532 28 E N 1.060 121.282 120.200 0.036 0.000 2.097 28 E HA -0.196 4.154 4.350 0.000 0.000 0.196 28 E C 2.125 178.749 176.600 0.039 0.000 1.000 28 E CA 2.279 58.693 56.400 0.022 0.000 0.804 28 E CB -0.700 28.989 29.700 -0.019 0.000 0.740 28 E HN 0.768 nan 8.360 nan 0.000 0.454 29 S N -1.493 114.244 115.700 0.062 0.000 2.507 29 S HA 0.058 4.528 4.470 0.000 0.000 0.235 29 S C 1.696 176.358 174.600 0.102 0.000 0.988 29 S CA 0.799 59.052 58.200 0.089 0.000 0.944 29 S CB -0.246 63.063 63.200 0.182 0.000 0.762 29 S HN 0.678 nan 8.310 nan 0.000 0.526 30 G N 0.481 109.362 108.800 0.135 0.000 2.175 30 G HA2 -0.061 3.899 3.960 0.000 0.000 0.244 30 G HA3 -0.061 3.899 3.960 0.000 0.000 0.244 30 G C 0.239 175.261 174.900 0.202 0.000 0.982 30 G CA -0.068 45.135 45.100 0.172 0.000 0.641 30 G HN 1.286 nan 8.290 nan 0.000 0.527 31 A N -0.329 122.607 122.820 0.192 0.000 2.483 31 A HA 0.669 4.989 4.320 0.000 0.000 0.238 31 A C -0.344 177.338 177.584 0.163 0.000 1.070 31 A CA 0.729 52.870 52.037 0.173 0.000 0.770 31 A CB 0.474 19.598 19.000 0.207 0.000 1.008 31 A HN 1.570 nan 8.150 nan 0.000 0.497 32 F N 0.851 120.748 119.950 -0.088 0.000 2.569 32 F HA 0.647 5.174 4.527 0.000 0.000 0.312 32 F C 0.112 175.788 175.800 -0.207 0.000 1.109 32 F CA -0.006 57.847 58.000 -0.246 0.000 0.919 32 F CB 1.930 40.790 39.000 -0.233 0.000 1.211 32 F HN 0.805 nan 8.300 nan 0.000 0.446 33 G N 4.570 112.661 108.800 -1.182 0.000 2.682 33 G HA2 0.556 4.516 3.960 0.000 0.000 0.300 33 G HA3 0.556 4.516 3.960 0.000 0.000 0.300 33 G C -2.218 171.992 174.900 -1.151 0.000 1.391 33 G CA -1.054 43.495 45.100 -0.919 0.000 0.990 33 G HN 0.829 nan 8.290 nan 0.000 0.501 34 R N 0.917 120.996 120.500 -0.701 0.000 2.437 34 R HA 0.636 4.976 4.340 0.000 0.000 0.310 34 R C -0.289 175.899 176.300 -0.187 0.000 0.955 34 R CA -0.623 55.261 56.100 -0.361 0.000 0.851 34 R CB 1.642 31.883 30.300 -0.098 0.000 1.161 34 R HN 0.659 nan 8.270 nan 0.000 0.446 35 G N 5.325 114.037 108.800 -0.147 0.000 2.533 35 G HA2 0.380 4.340 3.960 0.000 0.000 0.310 35 G HA3 0.380 4.340 3.960 0.000 0.000 0.310 35 G C -0.361 174.501 174.900 -0.064 0.000 1.266 35 G CA -0.684 44.359 45.100 -0.095 0.000 0.967 35 G HN 0.438 nan 8.290 nan 0.000 0.493 36 M N 1.851 121.425 119.600 -0.044 0.000 2.367 36 M HA 0.447 4.928 4.480 0.000 0.000 0.339 36 M C -0.465 175.814 176.300 -0.036 0.000 1.177 36 M CA -0.798 54.481 55.300 -0.035 0.000 1.068 36 M CB 2.218 34.804 32.600 -0.023 0.000 1.602 36 M HN 0.089 nan 8.290 nan 0.000 0.457 37 V N 3.668 123.558 119.914 -0.040 0.000 2.495 37 V HA 0.493 4.613 4.120 0.000 0.000 0.298 37 V C -2.065 174.006 176.094 -0.039 0.000 1.031 37 V CA -1.462 60.815 62.300 -0.039 0.000 0.871 37 V CB 1.799 33.596 31.823 -0.044 0.000 0.988 37 V HN 0.696 nan 8.190 nan 0.000 0.432 38 P HA 0.236 nan 4.420 nan 0.000 0.279 38 P C -0.278 176.996 177.300 -0.043 0.000 1.276 38 P CA -0.345 62.733 63.100 -0.038 0.000 0.801 38 P CB 0.803 32.485 31.700 -0.031 0.000 1.127 39 S N -0.967 114.703 115.700 -0.049 0.000 2.568 39 S HA 0.469 4.939 4.470 0.000 0.000 0.282 39 S C 0.525 175.102 174.600 -0.039 0.000 1.338 39 S CA 0.149 58.321 58.200 -0.047 0.000 1.045 39 S CB -0.403 62.766 63.200 -0.051 0.000 0.873 39 S HN 0.781 nan 8.310 nan 0.000 0.516 45 E N -0.468 119.682 120.200 -0.083 0.000 2.481 45 E HA 0.254 4.604 4.350 0.000 0.000 0.198 45 E C 0.158 176.494 176.600 -0.441 0.000 1.027 45 E CA 0.307 56.559 56.400 -0.246 0.000 0.900 45 E CB 0.420 29.926 29.700 -0.324 0.000 0.993 45 E HN 0.548 nan 8.360 nan 0.000 0.482 46 H N 0.386 119.447 119.070 -0.015 0.000 2.591 46 H HA 0.282 4.838 4.556 0.000 0.000 0.241 46 H C -0.557 174.718 175.328 -0.089 0.000 1.292 46 H CA -0.488 55.550 56.048 -0.016 0.000 1.022 46 H CB 0.290 30.100 29.762 0.079 0.000 1.875 46 H HN 0.156 nan 8.280 nan 0.000 0.570 47 E N -0.448 119.744 120.200 -0.013 0.000 2.456 47 E HA 0.765 5.115 4.350 0.000 0.000 0.276 47 E C -0.920 175.667 176.600 -0.022 0.000 0.981 47 E CA -1.732 54.651 56.400 -0.029 0.000 0.814 47 E CB 1.469 31.139 29.700 -0.051 0.000 1.382 47 E HN 0.108 nan 8.360 nan 0.000 0.459 48 A N 0.765 123.573 122.820 -0.020 0.000 2.388 48 A HA 0.419 4.739 4.320 0.000 0.000 0.257 48 A C -0.337 177.234 177.584 -0.021 0.000 1.095 48 A CA -0.579 51.447 52.037 -0.017 0.000 0.791 48 A CB 0.975 19.965 19.000 -0.016 0.000 1.029 48 A HN 0.363 nan 8.150 nan 0.000 0.489 49 V N 3.397 123.298 119.914 -0.022 0.000 2.398 49 V HA 0.393 4.513 4.120 0.000 0.000 0.286 49 V C 0.234 176.315 176.094 -0.022 0.000 1.026 49 V CA -0.594 61.693 62.300 -0.022 0.000 0.868 49 V CB 1.278 33.087 31.823 -0.023 0.000 0.982 49 V HN 1.061 nan 8.190 nan 0.000 0.443 50 E N 5.670 125.856 120.200 -0.023 0.000 2.366 50 E HA 0.359 4.709 4.350 0.000 0.000 0.266 50 E C -0.831 175.755 176.600 -0.023 0.000 1.051 50 E CA -0.701 55.683 56.400 -0.026 0.000 0.884 50 E CB 1.549 31.232 29.700 -0.028 0.000 1.006 50 E HN 0.507 nan 8.360 nan 0.000 0.417 51 L N 3.007 124.215 121.223 -0.025 0.000 2.264 51 L HA 0.354 4.694 4.340 0.000 0.000 0.289 51 L C -0.753 176.103 176.870 -0.023 0.000 1.044 51 L CA -0.332 54.495 54.840 -0.022 0.000 0.807 51 L CB 0.770 42.816 42.059 -0.022 0.000 1.192 51 L HN 0.513 nan 8.230 nan 0.000 0.425 52 R N 3.070 123.560 120.500 -0.017 0.000 2.732 52 R HA 0.322 4.662 4.340 0.000 0.000 0.278 52 R C 0.109 176.407 176.300 -0.004 0.000 0.976 52 R CA -0.729 55.363 56.100 -0.014 0.000 0.963 52 R CB 1.372 31.666 30.300 -0.009 0.000 1.150 52 R HN 0.597 nan 8.270 nan 0.000 0.478 53 D N 0.571 120.972 120.400 0.002 0.000 2.144 53 D HA -0.011 4.629 4.640 0.000 0.000 0.200 53 D C 1.062 177.372 176.300 0.016 0.000 0.978 53 D CA 1.606 55.613 54.000 0.011 0.000 0.833 53 D CB 0.079 40.893 40.800 0.023 0.000 0.961 53 D HN 0.898 nan 8.370 nan 0.000 0.470 54 G N 1.293 110.105 108.800 0.020 0.000 2.153 54 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 54 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 54 G C -0.116 174.799 174.900 0.024 0.000 0.994 54 G CA 0.336 45.448 45.100 0.020 0.000 0.698 54 G HN 0.380 nan 8.290 nan 0.000 0.521 55 D N 0.527 120.946 120.400 0.033 0.000 2.411 55 D HA 0.325 4.965 4.640 0.000 0.000 0.225 55 D C 1.614 177.936 176.300 0.037 0.000 1.156 55 D CA -0.502 53.518 54.000 0.032 0.000 0.874 55 D CB 0.297 41.118 40.800 0.036 0.000 1.034 55 D HN 0.349 nan 8.370 nan 0.000 0.502 56 K N 1.443 121.860 120.400 0.027 0.000 2.360 56 K HA -0.117 4.203 4.320 0.000 0.000 0.201 56 K C 1.720 178.330 176.600 0.017 0.000 1.046 56 K CA 0.877 57.179 56.287 0.025 0.000 0.945 56 K CB 0.010 32.521 32.500 0.018 0.000 0.750 56 K HN 0.397 nan 8.250 nan 0.000 0.464 57 S N 0.688 116.396 115.700 0.013 0.000 2.481 57 S HA -0.038 4.432 4.470 0.000 0.000 0.231 57 S C 0.719 175.312 174.600 -0.012 0.000 0.996 57 S CA -0.004 58.196 58.200 -0.001 0.000 0.942 57 S CB 0.098 63.298 63.200 -0.000 0.000 0.768 57 S HN 0.158 nan 8.310 nan 0.000 0.520 58 R N -0.388 120.121 120.500 0.015 0.000 2.513 58 R HA 0.386 4.726 4.340 0.000 0.000 0.301 58 R C -1.176 175.193 176.300 0.116 0.000 0.968 58 R CA -0.817 55.291 56.100 0.015 0.000 0.872 58 R CB 0.736 31.093 30.300 0.095 0.000 1.177 58 R HN 0.201 nan 8.270 nan 0.000 0.444 59 Y N 1.262 121.565 120.300 0.005 0.000 3.491 59 Y HA -0.270 4.280 4.550 0.000 0.000 0.215 59 Y C 1.209 177.112 175.900 0.004 0.000 1.219 59 Y CA 1.498 59.601 58.100 0.004 0.000 1.485 59 Y CB -1.638 36.823 38.460 0.003 0.000 1.450 59 Y HN 1.172 nan 8.280 nan 0.000 0.603 60 G N -0.890 107.977 108.800 0.111 0.000 2.341 60 G HA2 0.072 4.032 3.960 0.000 0.000 0.292 60 G HA3 0.072 4.032 3.960 0.000 0.000 0.292 60 G C 1.364 176.307 174.900 0.071 0.000 1.021 60 G CA 1.237 46.381 45.100 0.074 0.000 0.905 60 G HN 2.067 nan 8.290 nan 0.000 0.508 61 G N -1.851 106.995 108.800 0.078 0.000 2.179 61 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 61 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 61 G C 0.892 175.824 174.900 0.053 0.000 0.977 61 G CA 0.732 45.866 45.100 0.057 0.000 0.641 61 G HN 1.343 nan 8.290 nan 0.000 0.533 62 L N 1.208 122.476 121.223 0.074 0.000 2.653 62 L HA 0.392 4.732 4.340 0.000 0.000 0.231 62 L C 1.869 178.729 176.870 -0.016 0.000 1.153 62 L CA -0.001 54.854 54.840 0.026 0.000 0.933 62 L CB 0.010 42.079 42.059 0.016 0.000 1.175 62 L HN 0.314 nan 8.230 nan 0.000 0.473 63 G N 0.173 108.992 108.800 0.032 0.000 2.614 63 G HA2 0.196 4.156 3.960 0.000 0.000 0.239 63 G HA3 0.196 4.156 3.960 0.000 0.000 0.239 63 G C 0.765 175.642 174.900 -0.038 0.000 1.240 63 G CA 0.286 45.382 45.100 -0.006 0.000 0.842 63 G HN 0.279 nan 8.290 nan 0.000 0.584 64 T N -2.031 112.486 114.554 -0.062 0.000 3.252 64 T HA 0.169 4.519 4.350 0.000 0.000 0.286 64 T C 1.338 176.012 174.700 -0.044 0.000 1.013 64 T CA -0.182 61.884 62.100 -0.057 0.000 0.914 64 T CB 0.703 69.522 68.868 -0.082 0.000 1.131 64 T HN 0.372 nan 8.240 nan 0.000 0.529 65 Q N 2.198 121.985 119.800 -0.021 0.000 2.167 65 Q HA 0.098 4.438 4.340 0.000 0.000 0.202 65 Q C 2.014 178.003 176.000 -0.018 0.000 0.970 65 Q CA 1.554 57.348 55.803 -0.015 0.000 0.855 65 Q CB -0.187 28.558 28.738 0.011 0.000 0.911 65 Q HN 0.589 nan 8.270 nan 0.000 0.438 66 K N -0.550 119.842 120.400 -0.013 0.000 2.057 66 K HA -0.086 4.234 4.320 0.000 0.000 0.207 66 K C 2.021 178.607 176.600 -0.024 0.000 1.049 66 K CA 1.206 57.485 56.287 -0.014 0.000 0.931 66 K CB -0.266 32.229 32.500 -0.009 0.000 0.714 66 K HN 0.254 nan 8.250 nan 0.000 0.440 67 A N 1.057 123.858 122.820 -0.032 0.000 1.902 67 A HA -0.120 4.201 4.320 0.000 0.000 0.217 67 A C 2.389 179.941 177.584 -0.054 0.000 1.181 67 A CA 1.367 53.380 52.037 -0.041 0.000 0.623 67 A CB -0.696 18.277 19.000 -0.045 0.000 0.818 67 A HN 0.070 nan 8.150 nan 0.000 0.443 68 V N 0.723 120.598 119.914 -0.066 0.000 2.332 68 V HA -0.266 3.854 4.120 0.000 0.000 0.248 68 V C 2.170 178.216 176.094 -0.081 0.000 1.055 68 V CA 2.408 64.651 62.300 -0.096 0.000 1.038 68 V CB -0.811 30.950 31.823 -0.104 0.000 0.651 68 V HN 0.504 nan 8.190 nan 0.000 0.450 69 D N -0.007 120.364 120.400 -0.048 0.000 2.144 69 D HA -0.124 4.516 4.640 0.000 0.000 0.199 69 D C 2.065 178.352 176.300 -0.022 0.000 0.984 69 D CA 0.974 54.958 54.000 -0.026 0.000 0.834 69 D CB -0.419 40.375 40.800 -0.011 0.000 0.955 69 D HN 0.377 nan 8.370 nan 0.000 0.465 70 N N 0.246 118.931 118.700 -0.026 0.000 2.120 70 N HA -0.106 4.634 4.740 0.000 0.000 0.188 70 N C 2.015 177.511 175.510 -0.024 0.000 1.024 70 N CA 0.436 53.474 53.050 -0.021 0.000 0.852 70 N CB -0.420 38.053 38.487 -0.022 0.000 1.003 70 N HN 0.093 nan 8.380 nan 0.000 0.424 71 V N 1.948 121.838 119.914 -0.040 0.000 2.261 71 V HA -0.188 3.932 4.120 0.000 0.000 0.246 71 V C 1.878 177.958 176.094 -0.023 0.000 1.047 71 V CA 1.492 63.766 62.300 -0.043 0.000 1.015 71 V CB -0.464 31.314 31.823 -0.075 0.000 0.642 71 V HN 0.311 nan 8.190 nan 0.000 0.446 72 N N 0.521 119.203 118.700 -0.030 0.000 2.270 72 N HA -0.081 4.659 4.740 0.000 0.000 0.181 72 N C 1.497 177.027 175.510 0.033 0.000 1.016 72 N CA 1.520 54.578 53.050 0.012 0.000 0.870 72 N CB -0.382 38.112 38.487 0.011 0.000 0.979 72 N HN 0.655 nan 8.380 nan 0.000 0.431 73 N N -0.784 117.926 118.700 0.017 0.000 2.250 73 N HA 0.292 5.032 4.740 0.000 0.000 0.190 73 N C 1.031 176.551 175.510 0.017 0.000 1.116 73 N CA 0.061 53.123 53.050 0.021 0.000 0.881 73 N CB 1.150 39.647 38.487 0.016 0.000 1.006 73 N HN 0.124 nan 8.380 nan 0.000 0.491 74 I N -0.400 120.176 120.570 0.011 0.000 3.878 74 I HA 0.115 4.285 4.170 0.000 0.000 0.273 74 I C 1.456 177.581 176.117 0.013 0.000 1.165 74 I CA 0.099 61.405 61.300 0.011 0.000 1.360 74 I CB 0.298 38.301 38.000 0.004 0.000 1.539 74 I HN -0.056 nan 8.210 nan 0.000 0.447 75 I N 1.557 122.131 120.570 0.006 0.000 2.286 75 I HA -0.174 3.996 4.170 0.000 0.000 0.245 75 I C 2.857 178.985 176.117 0.019 0.000 1.104 75 I CA 1.251 62.553 61.300 0.004 0.000 1.397 75 I CB -0.429 37.562 38.000 -0.015 0.000 1.072 75 I HN 0.179 nan 8.210 nan 0.000 0.417 76 A N 0.775 123.611 122.820 0.026 0.000 1.869 76 A HA -0.310 4.010 4.320 0.000 0.000 0.218 76 A C 2.360 179.977 177.584 0.055 0.000 1.203 76 A CA 2.213 54.278 52.037 0.047 0.000 0.638 76 A CB -0.763 18.273 19.000 0.061 0.000 0.831 76 A HN 0.442 nan 8.150 nan 0.000 0.450 77 E N 0.103 120.331 120.200 0.047 0.000 2.153 77 E HA -0.136 4.214 4.350 0.000 0.000 0.194 77 E C 2.126 178.761 176.600 0.059 0.000 0.988 77 E CA 1.228 57.656 56.400 0.047 0.000 0.811 77 E CB -0.304 29.417 29.700 0.035 0.000 0.746 77 E HN 0.507 nan 8.360 nan 0.000 0.466 78 A N 0.575 123.433 122.820 0.064 0.000 1.968 78 A HA -0.087 4.233 4.320 0.000 0.000 0.217 78 A C 2.016 179.707 177.584 0.178 0.000 1.169 78 A CA 0.921 53.016 52.037 0.096 0.000 0.638 78 A CB -0.084 18.957 19.000 0.070 0.000 0.812 78 A HN 0.240 nan 8.150 nan 0.000 0.446 79 I N -0.499 120.156 120.570 0.142 0.000 3.526 79 I HA 0.209 4.379 4.170 0.000 0.000 0.294 79 I C 0.734 176.992 176.117 0.235 0.000 1.229 79 I CA -0.146 61.269 61.300 0.191 0.000 1.408 79 I CB -0.752 37.257 38.000 0.014 0.000 1.127 79 I HN 0.142 nan 8.210 nan 0.000 0.439 80 I N 1.649 122.300 120.570 0.134 0.000 2.752 80 I HA 0.118 4.288 4.170 0.000 0.000 0.289 80 I C 1.481 177.651 176.117 0.090 0.000 1.197 80 I CA 1.310 62.670 61.300 0.100 0.000 1.432 80 I CB 0.153 38.195 38.000 0.069 0.000 1.359 80 I HN 0.490 nan 8.210 nan 0.000 0.571 81 G N 4.310 113.149 108.800 0.066 0.000 2.259 81 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 81 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 81 G C 0.073 174.958 174.900 -0.025 0.000 1.001 81 G CA -0.603 44.499 45.100 0.003 0.000 0.627 81 G HN 0.498 nan 8.290 nan 0.000 0.501 82 Y N 1.967 122.258 120.300 -0.015 0.000 2.379 82 Y HA 0.424 4.975 4.550 0.000 0.000 0.337 82 Y C 0.983 176.862 175.900 -0.035 0.000 1.238 82 Y CA 0.154 58.241 58.100 -0.022 0.000 1.405 82 Y CB 0.573 39.018 38.460 -0.024 0.000 1.310 82 Y HN 0.139 nan 8.280 nan 0.000 0.569 83 D N 1.509 121.992 120.400 0.137 0.000 2.425 83 D HA -0.070 4.571 4.640 0.000 0.000 0.247 83 D C 0.907 177.227 176.300 0.033 0.000 1.147 83 D CA 0.231 54.259 54.000 0.046 0.000 0.879 83 D CB 1.544 42.362 40.800 0.031 0.000 1.179 83 D HN 0.524 nan 8.370 nan 0.000 0.456 84 V N 5.439 125.311 119.914 -0.070 0.000 2.720 84 V HA -0.202 3.918 4.120 0.000 0.000 0.256 84 V C 2.118 178.174 176.094 -0.063 0.000 1.082 84 V CA 1.684 63.928 62.300 -0.093 0.000 1.101 84 V CB -0.301 31.418 31.823 -0.174 0.000 0.693 84 V HN 0.515 nan 8.190 nan 0.000 0.479 85 R N -0.137 120.346 120.500 -0.028 0.000 2.299 85 R HA 0.026 4.366 4.340 0.000 0.000 0.197 85 R C 0.298 176.659 176.300 0.102 0.000 0.971 85 R CA 0.511 56.666 56.100 0.091 0.000 1.030 85 R CB -0.084 30.285 30.300 0.115 0.000 0.932 85 R HN 0.445 nan 8.270 nan 0.000 0.477 86 D N 1.172 121.606 120.400 0.057 0.000 2.845 86 D HA -0.028 4.612 4.640 0.000 0.000 0.235 86 D C 0.991 177.277 176.300 -0.022 0.000 1.158 86 D CA 0.235 54.261 54.000 0.044 0.000 0.990 86 D CB 0.805 41.676 40.800 0.119 0.000 1.094 86 D HN 0.049 nan 8.370 nan 0.000 0.486 87 Q N 0.763 120.556 119.800 -0.011 0.000 2.061 87 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 87 Q C 1.665 177.607 176.000 -0.097 0.000 0.984 87 Q CA 1.749 57.519 55.803 -0.055 0.000 0.846 87 Q CB 0.123 28.834 28.738 -0.045 0.000 0.902 87 Q HN 0.407 nan 8.270 nan 0.000 0.421 88 Q N -0.756 118.993 119.800 -0.085 0.000 2.050 88 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 88 Q C 2.100 178.051 176.000 -0.080 0.000 0.980 88 Q CA 1.385 57.140 55.803 -0.080 0.000 0.840 88 Q CB -0.330 28.371 28.738 -0.063 0.000 0.898 88 Q HN 0.522 nan 8.270 nan 0.000 0.424 89 A N 0.854 123.633 122.820 -0.069 0.000 1.933 89 A HA -0.180 4.140 4.320 0.000 0.000 0.218 89 A C 2.029 179.479 177.584 -0.223 0.000 1.175 89 A CA 1.210 53.212 52.037 -0.058 0.000 0.628 89 A CB -0.586 18.459 19.000 0.074 0.000 0.814 89 A HN 0.299 nan 8.150 nan 0.000 0.444 90 I N -0.411 119.947 120.570 -0.354 0.000 2.233 90 I HA -0.196 3.974 4.170 0.000 0.000 0.243 90 I C 1.934 177.897 176.117 -0.258 0.000 1.093 90 I CA 1.320 62.329 61.300 -0.485 0.000 1.380 90 I CB -0.419 37.322 38.000 -0.432 0.000 1.067 90 I HN 0.217 nan 8.210 nan 0.000 0.413 91 D N 0.781 121.080 120.400 -0.169 0.000 2.104 91 D HA -0.159 4.481 4.640 0.000 0.000 0.194 91 D C 2.332 178.580 176.300 -0.088 0.000 0.994 91 D CA 1.104 55.038 54.000 -0.110 0.000 0.830 91 D CB -0.252 40.497 40.800 -0.085 0.000 0.959 91 D HN 0.158 nan 8.370 nan 0.000 0.452 92 R N 0.665 121.116 120.500 -0.081 0.000 2.096 92 R HA 0.013 4.353 4.340 0.000 0.000 0.235 92 R C 2.181 178.454 176.300 -0.045 0.000 1.127 92 R CA 0.953 57.023 56.100 -0.050 0.000 0.968 92 R CB -0.832 29.449 30.300 -0.033 0.000 0.861 92 R HN 0.151 nan 8.270 nan 0.000 0.440 93 A N 1.072 123.849 122.820 -0.071 0.000 1.902 93 A HA -0.129 4.191 4.320 0.000 0.000 0.217 93 A C 2.315 179.874 177.584 -0.041 0.000 1.181 93 A CA 1.414 53.426 52.037 -0.041 0.000 0.623 93 A CB -0.392 18.566 19.000 -0.070 0.000 0.818 93 A HN 0.178 nan 8.150 nan 0.000 0.443 94 M N -0.881 118.678 119.600 -0.069 0.000 2.132 94 M HA -0.086 4.394 4.480 0.000 0.000 0.263 94 M C 2.143 178.423 176.300 -0.033 0.000 1.065 94 M CA 1.471 56.741 55.300 -0.051 0.000 1.122 94 M CB -0.534 32.027 32.600 -0.065 0.000 1.365 94 M HN 0.396 nan 8.290 nan 0.000 0.411 95 I N 0.277 120.827 120.570 -0.033 0.000 2.163 95 I HA -0.295 3.875 4.170 0.000 0.000 0.243 95 I C 2.685 178.794 176.117 -0.013 0.000 1.085 95 I CA 1.489 62.776 61.300 -0.022 0.000 1.347 95 I CB -0.508 37.479 38.000 -0.021 0.000 1.044 95 I HN 0.263 nan 8.210 nan 0.000 0.408 96 A N 0.247 123.061 122.820 -0.010 0.000 1.930 96 A HA -0.178 4.142 4.320 0.000 0.000 0.217 96 A C 2.217 179.801 177.584 0.000 0.000 1.175 96 A CA 1.285 53.321 52.037 -0.002 0.000 0.627 96 A CB -0.705 18.298 19.000 0.004 0.000 0.815 96 A HN 0.377 nan 8.150 nan 0.000 0.443 97 L N 0.503 121.725 121.223 -0.001 0.000 2.046 97 L HA -0.167 4.173 4.340 0.000 0.000 0.208 97 L C 2.074 178.943 176.870 -0.002 0.000 1.077 97 L CA 2.630 57.471 54.840 0.002 0.000 0.747 97 L CB -0.539 41.521 42.059 0.002 0.000 0.896 97 L HN 0.581 nan 8.230 nan 0.000 0.432 98 D N -0.753 119.643 120.400 -0.007 0.000 2.097 98 D HA -0.154 4.486 4.640 0.000 0.000 0.197 98 D C 1.633 177.930 176.300 -0.005 0.000 0.984 98 D CA 1.474 55.469 54.000 -0.008 0.000 0.826 98 D CB 0.054 40.847 40.800 -0.012 0.000 0.973 98 D HN 0.507 nan 8.370 nan 0.000 0.460 99 G N 0.561 109.359 108.800 -0.004 0.000 2.168 99 G HA2 -0.255 3.705 3.960 0.000 0.000 0.263 99 G HA3 -0.255 3.705 3.960 0.000 0.000 0.263 99 G C 0.486 175.386 174.900 -0.001 0.000 0.977 99 G CA 1.191 46.290 45.100 -0.001 0.000 0.659 99 G HN 0.739 nan 8.290 nan 0.000 0.533 100 T N -3.299 111.254 114.554 -0.002 0.000 2.887 100 T HA 0.710 5.060 4.350 0.000 0.000 0.288 100 T C -1.136 173.565 174.700 0.002 0.000 1.021 100 T CA -1.225 60.875 62.100 -0.000 0.000 1.000 100 T CB 3.076 71.942 68.868 -0.004 0.000 1.034 100 T HN -0.123 nan 8.240 nan 0.000 0.467 101 P HA -0.079 nan 4.420 nan 0.000 0.215 101 P C 0.608 177.916 177.300 0.013 0.000 1.157 101 P CA 1.309 64.419 63.100 0.018 0.000 0.874 101 P CB -0.164 31.558 31.700 0.036 0.000 0.790 102 N N -1.124 117.578 118.700 0.003 0.000 2.295 102 N HA 0.125 4.865 4.740 0.000 0.000 0.221 102 N C -0.254 175.250 175.510 -0.011 0.000 1.129 102 N CA -0.207 52.840 53.050 -0.004 0.000 0.836 102 N CB -0.218 38.260 38.487 -0.016 0.000 1.040 102 N HN -0.028 nan 8.380 nan 0.000 0.494 103 K N -1.079 119.316 120.400 -0.009 0.000 3.088 103 K HA -0.200 4.120 4.320 0.000 0.000 0.273 103 K C 1.028 177.618 176.600 -0.016 0.000 1.111 103 K CA 0.391 56.670 56.287 -0.013 0.000 0.803 103 K CB -1.692 30.798 32.500 -0.016 0.000 1.226 103 K HN 0.485 nan 8.250 nan 0.000 0.485 104 G N 0.675 109.466 108.800 -0.015 0.000 2.712 104 G HA2 -0.172 3.788 3.960 0.000 0.000 0.212 104 G HA3 -0.172 3.788 3.960 0.000 0.000 0.212 104 G C 1.198 176.090 174.900 -0.013 0.000 1.142 104 G CA 0.757 45.848 45.100 -0.015 0.000 0.789 104 G HN 0.339 nan 8.290 nan 0.000 0.535 105 K N -0.015 120.378 120.400 -0.012 0.000 2.005 105 K HA 0.193 4.513 4.320 0.000 0.000 0.206 105 K C 2.245 178.838 176.600 -0.012 0.000 1.044 105 K CA 0.490 56.771 56.287 -0.010 0.000 0.942 105 K CB -0.226 32.269 32.500 -0.007 0.000 0.727 105 K HN 0.242 nan 8.250 nan 0.000 0.439 106 L N -0.098 121.117 121.223 -0.014 0.000 2.131 106 L HA 0.126 4.466 4.340 0.000 0.000 0.206 106 L C 0.605 177.462 176.870 -0.022 0.000 1.087 106 L CA 0.499 55.328 54.840 -0.018 0.000 0.767 106 L CB -0.267 41.781 42.059 -0.019 0.000 0.917 106 L HN 0.582 nan 8.230 nan 0.000 0.441 107 G N -1.302 107.485 108.800 -0.022 0.000 3.225 107 G HA2 -0.007 3.953 3.960 0.000 0.000 0.686 107 G HA3 -0.007 3.953 3.960 0.000 0.000 0.686 107 G C 0.436 175.320 174.900 -0.027 0.000 1.105 107 G CA -0.362 44.724 45.100 -0.025 0.000 0.831 107 G HN 0.172 nan 8.290 nan 0.000 0.578 108 A N 2.302 125.107 122.820 -0.026 0.000 1.978 108 A HA -0.099 4.221 4.320 0.000 0.000 0.220 108 A C 2.370 179.936 177.584 -0.031 0.000 1.170 108 A CA 2.359 54.380 52.037 -0.026 0.000 0.636 108 A CB -0.430 18.556 19.000 -0.023 0.000 0.810 108 A HN 1.558 nan 8.150 nan 0.000 0.448 109 N N 1.208 119.888 118.700 -0.034 0.000 2.142 109 N HA -0.075 4.665 4.740 0.000 0.000 0.186 109 N C 1.710 177.192 175.510 -0.046 0.000 1.023 109 N CA 1.925 54.951 53.050 -0.040 0.000 0.852 109 N CB -1.061 37.400 38.487 -0.044 0.000 0.998 109 N HN 0.369 nan 8.380 nan 0.000 0.424 110 A N 1.501 124.294 122.820 -0.045 0.000 1.883 110 A HA -0.017 4.303 4.320 0.000 0.000 0.217 110 A C 2.478 180.033 177.584 -0.049 0.000 1.186 110 A CA 1.314 53.322 52.037 -0.050 0.000 0.624 110 A CB -0.867 18.107 19.000 -0.044 0.000 0.822 110 A HN 0.296 nan 8.150 nan 0.000 0.444 111 I N -1.017 119.527 120.570 -0.042 0.000 2.179 111 I HA -0.230 3.940 4.170 0.000 0.000 0.242 111 I C 2.460 178.549 176.117 -0.046 0.000 1.088 111 I CA 1.379 62.652 61.300 -0.044 0.000 1.357 111 I CB -0.267 37.711 38.000 -0.037 0.000 1.051 111 I HN 0.396 nan 8.210 nan 0.000 0.409 112 L N 1.059 122.258 121.223 -0.040 0.000 2.093 112 L HA -0.039 4.301 4.340 0.000 0.000 0.208 112 L C 2.336 179.178 176.870 -0.046 0.000 1.085 112 L CA 2.025 56.843 54.840 -0.037 0.000 0.755 112 L CB -1.068 40.975 42.059 -0.027 0.000 0.904 112 L HN 0.178 nan 8.230 nan 0.000 0.435 113 G N -0.942 107.827 108.800 -0.052 0.000 2.446 113 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 113 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 113 G C 1.499 176.354 174.900 -0.073 0.000 1.168 113 G CA 1.198 46.261 45.100 -0.062 0.000 0.771 113 G HN 0.331 nan 8.290 nan 0.000 0.551 114 V N 0.631 120.503 119.914 -0.071 0.000 2.307 114 V HA -0.177 3.943 4.120 0.000 0.000 0.245 114 V C 2.984 179.027 176.094 -0.085 0.000 1.045 114 V CA 2.171 64.424 62.300 -0.077 0.000 1.024 114 V CB -0.614 31.168 31.823 -0.069 0.000 0.651 114 V HN 0.473 nan 8.190 nan 0.000 0.449 115 S N -0.217 115.438 115.700 -0.074 0.000 2.359 115 S HA -0.220 4.250 4.470 0.000 0.000 0.223 115 S C 1.901 176.461 174.600 -0.067 0.000 1.039 115 S CA 2.193 60.351 58.200 -0.071 0.000 1.042 115 S CB -0.391 62.777 63.200 -0.054 0.000 0.915 115 S HN 0.509 nan 8.310 nan 0.000 0.439 116 I N 1.309 121.843 120.570 -0.060 0.000 2.202 116 I HA -0.132 4.038 4.170 0.000 0.000 0.242 116 I C 2.794 178.853 176.117 -0.097 0.000 1.091 116 I CA 1.094 62.359 61.300 -0.058 0.000 1.368 116 I CB -0.587 37.386 38.000 -0.044 0.000 1.058 116 I HN 0.373 nan 8.210 nan 0.000 0.410 117 A N 0.520 123.265 122.820 -0.125 0.000 1.933 117 A HA -0.140 4.180 4.320 0.000 0.000 0.218 117 A C 2.443 179.905 177.584 -0.204 0.000 1.175 117 A CA 1.609 53.530 52.037 -0.193 0.000 0.628 117 A CB -0.915 17.963 19.000 -0.203 0.000 0.814 117 A HN 0.243 nan 8.150 nan 0.000 0.444 118 V N -0.143 119.681 119.914 -0.150 0.000 2.295 118 V HA -0.273 3.847 4.120 0.000 0.000 0.246 118 V C 3.073 179.077 176.094 -0.151 0.000 1.049 118 V CA 2.033 64.248 62.300 -0.141 0.000 1.024 118 V CB -1.267 30.489 31.823 -0.111 0.000 0.648 118 V HN 0.621 nan 8.190 nan 0.000 0.447 119 A N -0.145 122.615 122.820 -0.099 0.000 1.902 119 A HA -0.239 4.081 4.320 0.000 0.000 0.217 119 A C 2.365 179.832 177.584 -0.195 0.000 1.181 119 A CA 1.934 53.937 52.037 -0.058 0.000 0.623 119 A CB -0.504 18.533 19.000 0.061 0.000 0.818 119 A HN 0.523 nan 8.150 nan 0.000 0.443 120 R N -0.632 119.771 120.500 -0.162 0.000 2.092 120 R HA -0.038 4.302 4.340 0.000 0.000 0.231 120 R C 2.458 178.620 176.300 -0.230 0.000 1.119 120 R CA 1.124 57.117 56.100 -0.178 0.000 0.970 120 R CB -0.429 29.774 30.300 -0.161 0.000 0.864 120 R HN 0.514 nan 8.270 nan 0.000 0.440 121 A N 1.207 123.869 122.820 -0.263 0.000 1.930 121 A HA -0.085 4.235 4.320 0.000 0.000 0.217 121 A C 2.348 179.812 177.584 -0.200 0.000 1.175 121 A CA 1.590 53.489 52.037 -0.230 0.000 0.627 121 A CB -0.552 18.306 19.000 -0.235 0.000 0.815 121 A HN 0.387 nan 8.150 nan 0.000 0.443 122 A N -0.047 122.575 122.820 -0.330 0.000 1.902 122 A HA 0.170 4.490 4.320 0.000 0.000 0.217 122 A C 2.513 179.778 177.584 -0.530 0.000 1.181 122 A CA 2.044 53.801 52.037 -0.467 0.000 0.623 122 A CB -1.040 17.490 19.000 -0.783 0.000 0.818 122 A HN 1.043 nan 8.150 nan 0.000 0.443 123 A N -0.078 122.350 122.820 -0.654 0.000 1.902 123 A HA -0.221 4.099 4.320 0.000 0.000 0.217 123 A C 1.844 179.335 177.584 -0.155 0.000 1.181 123 A CA 2.249 54.077 52.037 -0.349 0.000 0.623 123 A CB -0.759 18.125 19.000 -0.194 0.000 0.818 123 A HN 0.548 nan 8.150 nan 0.000 0.443 124 D N -2.011 118.317 120.400 -0.120 0.000 2.117 124 D HA -0.213 4.427 4.640 0.000 0.000 0.197 124 D C 1.736 178.027 176.300 -0.014 0.000 0.987 124 D CA 1.614 55.588 54.000 -0.042 0.000 0.829 124 D CB -0.288 40.508 40.800 -0.007 0.000 0.961 124 D HN 0.515 nan 8.370 nan 0.000 0.460 125 Y N 0.638 120.870 120.300 -0.113 0.000 2.145 125 Y HA -0.087 4.463 4.550 0.000 0.000 0.286 125 Y C 1.836 177.702 175.900 -0.057 0.000 1.145 125 Y CA 1.511 59.565 58.100 -0.076 0.000 1.148 125 Y CB -0.255 38.153 38.460 -0.087 0.000 0.981 125 Y HN 0.033 nan 8.280 nan 0.000 0.507 126 L N 0.267 121.448 121.223 -0.070 0.000 2.478 126 L HA -0.055 4.285 4.340 0.000 0.000 0.223 126 L C 0.314 177.116 176.870 -0.112 0.000 1.140 126 L CA 1.001 55.780 54.840 -0.102 0.000 0.842 126 L CB -0.434 41.654 42.059 0.048 0.000 0.953 126 L HN 0.238 nan 8.230 nan 0.000 0.452 127 E N 0.828 120.966 120.200 -0.104 0.000 2.340 127 E HA -0.213 4.137 4.350 0.000 0.000 0.240 127 E C -0.338 176.229 176.600 -0.056 0.000 1.154 127 E CA 0.464 56.817 56.400 -0.078 0.000 0.717 127 E CB -1.847 27.800 29.700 -0.088 0.000 1.250 127 E HN 0.631 nan 8.360 nan 0.000 0.386 128 I N -4.726 115.811 120.570 -0.055 0.000 3.042 128 I HA 0.713 4.883 4.170 0.000 0.000 0.310 128 I C -2.646 173.407 176.117 -0.107 0.000 1.117 128 I CA -3.219 58.041 61.300 -0.066 0.000 1.003 128 I CB 1.924 39.903 38.000 -0.034 0.000 1.228 128 I HN -0.326 nan 8.210 nan 0.000 0.443 129 P HA 0.110 nan 4.420 nan 0.000 0.269 129 P C 0.482 177.614 177.300 -0.280 0.000 1.215 129 P CA -0.412 62.508 63.100 -0.299 0.000 0.780 129 P CB 0.783 32.072 31.700 -0.684 0.000 0.898 130 L N 3.433 124.583 121.223 -0.121 0.000 2.042 130 L HA -0.216 4.124 4.340 0.000 0.000 0.210 130 L C 2.260 179.154 176.870 0.041 0.000 1.076 130 L CA 1.895 56.743 54.840 0.014 0.000 0.749 130 L CB -1.647 40.449 42.059 0.062 0.000 0.893 130 L HN 0.495 nan 8.230 nan 0.000 0.432 131 Y N -2.197 118.151 120.300 0.081 0.000 2.207 131 Y HA -0.144 4.406 4.550 0.000 0.000 0.287 131 Y C 2.306 178.244 175.900 0.064 0.000 1.156 131 Y CA 1.357 59.498 58.100 0.068 0.000 1.182 131 Y CB -1.655 36.824 38.460 0.032 0.000 0.979 131 Y HN 0.129 nan 8.280 nan 0.000 0.521 132 S N -0.141 115.341 115.700 -0.363 0.000 2.371 132 S HA -0.177 4.293 4.470 0.000 0.000 0.224 132 S C 1.725 176.306 174.600 -0.032 0.000 1.029 132 S CA 1.091 59.204 58.200 -0.145 0.000 0.978 132 S CB -0.821 62.247 63.200 -0.220 0.000 0.833 132 S HN 0.640 nan 8.310 nan 0.000 0.466 133 Y N 2.464 122.693 120.300 -0.118 0.000 2.128 133 Y HA -0.117 4.433 4.550 0.000 0.000 0.284 133 Y C 1.854 177.715 175.900 -0.064 0.000 1.154 133 Y CA 1.312 59.368 58.100 -0.073 0.000 1.149 133 Y CB -0.523 37.891 38.460 -0.077 0.000 0.976 133 Y HN 0.142 nan 8.280 nan 0.000 0.505 134 L N -1.303 119.822 121.223 -0.162 0.000 2.072 134 L HA -0.052 4.288 4.340 0.000 0.000 0.205 134 L C 2.325 179.106 176.870 -0.150 0.000 1.079 134 L CA 1.374 56.059 54.840 -0.258 0.000 0.752 134 L CB -0.732 41.333 42.059 0.010 0.000 0.906 134 L HN 0.375 nan 8.230 nan 0.000 0.436 135 G N -1.546 107.258 108.800 0.008 0.000 3.192 135 G HA2 0.443 4.403 3.960 0.000 0.000 0.239 135 G HA3 0.443 4.403 3.960 0.000 0.000 0.239 135 G C 0.748 175.643 174.900 -0.008 0.000 1.084 135 G CA 0.413 45.546 45.100 0.056 0.000 0.784 135 G HN 0.502 nan 8.290 nan 0.000 0.540 136 G N 0.366 109.152 108.800 -0.024 0.000 2.593 136 G HA2 -0.173 3.787 3.960 0.000 0.000 0.237 136 G HA3 -0.173 3.787 3.960 0.000 0.000 0.237 136 G C 0.706 175.639 174.900 0.055 0.000 1.312 136 G CA 0.273 45.388 45.100 0.025 0.000 0.896 136 G HN 0.980 nan 8.290 nan 0.000 0.574 137 F N 0.497 120.457 119.950 0.017 0.000 2.456 137 F HA 0.257 4.784 4.527 0.000 0.000 0.298 137 F C 1.490 177.319 175.800 0.047 0.000 1.104 137 F CA 1.284 59.302 58.000 0.031 0.000 1.435 137 F CB -0.070 38.942 39.000 0.019 0.000 1.078 137 F HN 0.345 nan 8.300 nan 0.000 0.546 138 N N 1.207 119.319 118.700 -0.980 0.000 2.455 138 N HA 0.059 4.799 4.740 0.000 0.000 0.258 138 N C -0.600 174.715 175.510 -0.325 0.000 1.158 138 N CA 0.133 52.664 53.050 -0.866 0.000 0.893 138 N CB -0.402 37.447 38.487 -1.062 0.000 1.173 138 N HN 0.346 nan 8.380 nan 0.000 0.503 139 T N -1.695 112.770 114.554 -0.149 0.000 2.761 139 T HA 0.264 4.614 4.350 0.000 0.000 0.296 139 T C 0.755 175.432 174.700 -0.038 0.000 0.934 139 T CA -0.399 61.680 62.100 -0.035 0.000 1.091 139 T CB 1.289 70.240 68.868 0.138 0.000 0.896 139 T HN 0.445 nan 8.240 nan 0.000 0.515 140 K N 1.140 121.497 120.400 -0.072 0.000 2.552 140 K HA 0.160 4.480 4.320 0.000 0.000 0.196 140 K C -0.620 175.940 176.600 -0.068 0.000 1.785 140 K CA -0.377 55.872 56.287 -0.063 0.000 1.076 140 K CB 0.461 32.937 32.500 -0.039 0.000 1.559 140 K HN 0.444 nan 8.250 nan 0.000 0.591 141 V N 4.175 124.042 119.914 -0.078 0.000 2.408 141 V HA 0.211 4.331 4.120 0.000 0.000 0.267 141 V C 0.213 176.263 176.094 -0.074 0.000 1.047 141 V CA -0.643 61.617 62.300 -0.066 0.000 0.937 141 V CB 1.071 32.849 31.823 -0.075 0.000 0.999 141 V HN 0.203 nan 8.190 nan 0.000 0.472 142 L N 8.695 129.909 121.223 -0.014 0.000 2.367 142 L HA 0.367 4.707 4.340 0.000 0.000 0.275 142 L C -1.871 175.039 176.870 0.067 0.000 1.129 142 L CA -1.279 53.574 54.840 0.022 0.000 0.839 142 L CB 1.274 43.438 42.059 0.175 0.000 1.133 142 L HN 0.425 nan 8.230 nan 0.000 0.453 143 P HA 0.107 nan 4.420 nan 0.000 0.278 143 P C -0.490 176.935 177.300 0.209 0.000 1.238 143 P CA -0.428 62.680 63.100 0.014 0.000 0.794 143 P CB 0.633 32.306 31.700 -0.044 0.000 0.955 144 T N 5.512 120.083 114.554 0.029 0.000 2.769 144 T HA 0.232 4.582 4.350 0.000 0.000 0.293 144 T C -1.973 172.835 174.700 0.180 0.000 0.931 144 T CA -0.719 61.454 62.100 0.121 0.000 1.139 144 T CB -0.331 68.509 68.868 -0.047 0.000 0.881 144 T HN 0.387 nan 8.240 nan 0.000 0.532 145 P HA 0.312 nan 4.420 nan 0.000 0.290 145 P C -0.709 176.685 177.300 0.157 0.000 1.276 145 P CA -0.859 62.386 63.100 0.242 0.000 0.808 145 P CB 0.738 32.656 31.700 0.364 0.000 0.966 146 M N 2.163 121.835 119.600 0.120 0.000 2.066 146 M HA 0.559 5.039 4.480 0.000 0.000 0.340 146 M C -0.746 175.611 176.300 0.094 0.000 1.053 146 M CA -0.423 54.936 55.300 0.099 0.000 0.983 146 M CB 1.065 33.714 32.600 0.081 0.000 1.520 146 M HN 0.073 nan 8.290 nan 0.000 0.428 147 M N 3.407 123.066 119.600 0.098 0.000 2.066 147 M HA 0.324 4.804 4.480 0.000 0.000 0.340 147 M C -0.349 176.019 176.300 0.114 0.000 1.053 147 M CA -0.401 54.959 55.300 0.100 0.000 0.983 147 M CB 1.319 33.942 32.600 0.038 0.000 1.520 147 M HN 0.809 nan 8.290 nan 0.000 0.428 148 N N 2.325 121.100 118.700 0.125 0.000 2.356 148 N HA 0.015 4.755 4.740 0.000 0.000 0.252 148 N C 0.074 175.684 175.510 0.168 0.000 1.241 148 N CA 0.708 53.858 53.050 0.166 0.000 0.861 148 N CB 0.754 39.346 38.487 0.175 0.000 1.075 148 N HN 0.799 nan 8.380 nan 0.000 0.461 149 I N 2.085 122.796 120.570 0.235 0.000 4.738 149 I HA 0.317 4.487 4.170 0.000 0.000 0.315 149 I C -0.878 175.430 176.117 0.318 0.000 1.214 149 I CA -0.007 61.457 61.300 0.273 0.000 1.337 149 I CB 0.451 38.622 38.000 0.284 0.000 1.433 149 I HN 0.405 nan 8.210 nan 0.000 0.472 150 I N 1.533 122.318 120.570 0.358 0.000 2.647 150 I HA 0.363 4.533 4.170 0.000 0.000 0.295 150 I C -1.198 175.191 176.117 0.454 0.000 1.078 150 I CA -0.441 61.085 61.300 0.377 0.000 1.048 150 I CB 1.592 39.754 38.000 0.269 0.000 1.239 150 I HN 0.144 nan 8.210 nan 0.000 0.421 151 N N 2.030 120.960 118.700 0.383 0.000 2.272 151 N HA 0.810 5.550 4.740 0.000 0.000 0.305 151 N C -0.099 175.614 175.510 0.339 0.000 1.103 151 N CA -0.546 52.739 53.050 0.393 0.000 0.791 151 N CB 2.726 41.402 38.487 0.315 0.000 1.356 151 N HN 0.807 nan 8.380 nan 0.000 0.486 152 G N -1.074 107.919 108.800 0.322 0.000 3.135 152 G HA2 0.686 4.646 3.960 0.000 0.000 0.278 152 G HA3 0.686 4.646 3.960 0.000 0.000 0.278 152 G C 0.282 175.128 174.900 -0.091 0.000 1.302 152 G CA -0.213 44.992 45.100 0.175 0.000 0.880 152 G HN 0.784 nan 8.290 nan 0.000 0.574 153 G N -0.056 108.519 108.800 -0.375 0.000 2.651 153 G HA2 -0.217 3.743 3.960 0.000 0.000 0.315 153 G HA3 -0.217 3.743 3.960 0.000 0.000 0.315 153 G C 1.827 176.216 174.900 -0.853 0.000 1.258 153 G CA 2.134 46.500 45.100 -1.223 0.000 1.002 153 G HN 2.046 nan 8.290 nan 0.000 0.551 154 S N -0.634 114.698 115.700 -0.613 0.000 2.507 154 S HA -0.020 4.450 4.470 0.000 0.000 0.235 154 S C 1.413 176.098 174.600 0.143 0.000 0.988 154 S CA 1.846 60.030 58.200 -0.026 0.000 0.944 154 S CB -0.351 62.900 63.200 0.085 0.000 0.762 154 S HN 0.806 nan 8.310 nan 0.000 0.526 155 H N 0.216 119.278 119.070 -0.014 0.000 2.505 155 H HA 0.544 5.100 4.556 0.000 0.000 0.289 155 H C 0.233 175.589 175.328 0.047 0.000 1.052 155 H CA -0.188 55.882 56.048 0.036 0.000 1.156 155 H CB 0.365 30.159 29.762 0.054 0.000 1.507 155 H HN 0.339 nan 8.280 nan 0.000 0.548 156 S N -0.363 115.416 115.700 0.131 0.000 2.625 156 S HA 0.100 4.570 4.470 0.000 0.000 0.271 156 S C -0.633 174.023 174.600 0.093 0.000 1.161 156 S CA -0.797 57.464 58.200 0.103 0.000 0.820 156 S CB 1.402 64.659 63.200 0.096 0.000 1.137 156 S HN 0.180 nan 8.310 nan 0.000 0.470 157 D N 1.327 121.775 120.400 0.079 0.000 2.349 157 D HA 0.334 4.974 4.640 0.000 0.000 0.214 157 D C 0.618 176.962 176.300 0.072 0.000 1.063 157 D CA 0.282 54.330 54.000 0.079 0.000 0.847 157 D CB 0.237 41.069 40.800 0.054 0.000 0.933 157 D HN 0.572 nan 8.370 nan 0.000 0.513 158 A N 1.987 124.846 122.820 0.064 0.000 2.340 158 A HA 0.419 4.739 4.320 0.000 0.000 0.268 158 A C -2.121 175.514 177.584 0.085 0.000 1.100 158 A CA -1.200 50.875 52.037 0.064 0.000 0.803 158 A CB 0.287 19.328 19.000 0.069 0.000 1.043 158 A HN -0.140 nan 8.150 nan 0.000 0.488 159 P HA 0.257 nan 4.420 nan 0.000 0.241 159 P C -1.014 176.324 177.300 0.064 0.000 1.760 159 P CA 0.792 63.941 63.100 0.081 0.000 1.081 159 P CB -0.546 31.188 31.700 0.056 0.000 1.975 160 I N 0.944 121.553 120.570 0.066 0.000 2.548 160 I HA 0.292 4.462 4.170 0.000 0.000 0.287 160 I C 1.184 177.282 176.117 -0.031 0.000 1.103 160 I CA -0.837 60.479 61.300 0.027 0.000 1.049 160 I CB 2.230 40.278 38.000 0.079 0.000 1.232 160 I HN -0.033 nan 8.210 nan 0.000 0.429 161 A N 6.312 129.069 122.820 -0.104 0.000 1.897 161 A HA 0.097 4.417 4.320 0.000 0.000 0.215 161 A C 0.748 178.301 177.584 -0.051 0.000 1.181 161 A CA 1.100 53.019 52.037 -0.197 0.000 0.620 161 A CB -0.148 18.422 19.000 -0.717 0.000 0.821 161 A HN 0.473 nan 8.150 nan 0.000 0.443 162 F N 0.358 120.270 119.950 -0.064 0.000 2.518 162 F HA 0.220 4.747 4.527 0.000 0.000 0.359 162 F C 1.578 177.300 175.800 -0.129 0.000 1.118 162 F CA -0.425 57.494 58.000 -0.136 0.000 1.287 162 F CB 0.533 39.221 39.000 -0.520 0.000 1.132 162 F HN 0.373 nan 8.300 nan 0.000 0.587 163 Q N 0.623 120.443 119.800 0.034 0.000 2.123 163 Q HA 0.014 4.354 4.340 0.000 0.000 0.196 163 Q C -0.493 175.558 176.000 0.085 0.000 0.958 163 Q CA 1.090 56.861 55.803 -0.054 0.000 0.841 163 Q CB 0.382 29.015 28.738 -0.175 0.000 0.915 163 Q HN 0.743 nan 8.270 nan 0.000 0.455 164 E N -0.483 119.733 120.200 0.027 0.000 2.272 164 E HA 0.362 4.712 4.350 0.000 0.000 0.269 164 E C -1.638 174.969 176.600 0.012 0.000 0.877 164 E CA -0.522 55.967 56.400 0.148 0.000 0.755 164 E CB 1.733 31.521 29.700 0.147 0.000 1.192 164 E HN 0.014 nan 8.360 nan 0.000 0.422 165 F N 2.251 122.357 119.950 0.260 0.000 2.477 165 F HA 0.496 5.023 4.527 0.000 0.000 0.335 165 F C -0.042 175.876 175.800 0.196 0.000 1.130 165 F CA -0.536 57.638 58.000 0.290 0.000 0.948 165 F CB 1.231 40.395 39.000 0.274 0.000 1.154 165 F HN 0.199 nan 8.300 nan 0.000 0.439 166 M N 4.733 124.494 119.600 0.269 0.000 2.602 166 M HA 0.638 5.118 4.480 0.000 0.000 0.312 166 M C -0.755 175.623 176.300 0.131 0.000 1.181 166 M CA -0.917 54.490 55.300 0.178 0.000 0.910 166 M CB 2.935 35.608 32.600 0.121 0.000 1.723 166 M HN 0.525 nan 8.290 nan 0.000 0.459 167 I N -0.108 120.532 120.570 0.116 0.000 2.493 167 I HA 0.699 4.869 4.170 0.000 0.000 0.298 167 I C -1.586 174.584 176.117 0.089 0.000 0.998 167 I CA -1.021 60.333 61.300 0.090 0.000 1.137 167 I CB 1.460 39.506 38.000 0.076 0.000 1.310 167 I HN 0.487 nan 8.210 nan 0.000 0.445 168 L N 6.715 128.004 121.223 0.109 0.000 2.388 168 L HA 0.466 4.806 4.340 0.000 0.000 0.267 168 L C -2.286 174.677 176.870 0.156 0.000 0.995 168 L CA -1.160 53.763 54.840 0.138 0.000 0.864 168 L CB 1.761 43.918 42.059 0.163 0.000 1.216 168 L HN 0.456 nan 8.230 nan 0.000 0.430 169 P HA 0.016 nan 4.420 nan 0.000 0.226 169 P C 1.179 178.586 177.300 0.178 0.000 1.783 169 P CA -0.065 63.093 63.100 0.097 0.000 0.980 169 P CB 0.227 31.880 31.700 -0.079 0.000 1.967 170 V N -0.814 119.242 119.914 0.237 0.000 2.594 170 V HA -0.024 4.096 4.120 0.000 0.000 0.253 170 V C 2.007 178.246 176.094 0.243 0.000 1.069 170 V CA 2.065 64.499 62.300 0.222 0.000 1.082 170 V CB -1.710 30.188 31.823 0.126 0.000 0.680 170 V HN 0.269 nan 8.190 nan 0.000 0.469 171 G N -0.213 108.743 108.800 0.261 0.000 2.880 171 G HA2 0.420 4.380 3.960 0.000 0.000 0.209 171 G HA3 0.420 4.380 3.960 0.000 0.000 0.209 171 G C 0.732 175.772 174.900 0.235 0.000 1.157 171 G CA 0.388 45.643 45.100 0.258 0.000 0.779 171 G HN 0.957 nan 8.290 nan 0.000 0.539 172 A N 1.220 124.073 122.820 0.056 0.000 2.425 172 A HA 0.493 4.813 4.320 0.000 0.000 0.242 172 A C -0.377 177.198 177.584 -0.014 0.000 1.077 172 A CA -0.738 51.122 52.037 -0.295 0.000 0.781 172 A CB 0.836 19.222 19.000 -1.024 0.000 1.020 172 A HN 0.147 nan 8.150 nan 0.000 0.494 173 P HA 0.034 nan 4.420 nan 0.000 0.227 173 P C 0.409 177.732 177.300 0.037 0.000 1.161 173 P CA 1.426 64.558 63.100 0.054 0.000 0.788 173 P CB 0.059 31.784 31.700 0.041 0.000 0.822 174 T N -5.568 108.855 114.554 -0.219 0.000 2.841 174 T HA 0.345 4.695 4.350 0.000 0.000 0.296 174 T C 0.278 174.516 174.700 -0.771 0.000 1.166 174 T CA -0.682 61.265 62.100 -0.255 0.000 1.007 174 T CB 0.827 69.617 68.868 -0.130 0.000 1.253 174 T HN -0.196 nan 8.240 nan 0.000 0.511 175 F N 1.401 120.999 119.950 -0.585 0.000 2.134 175 F HA 0.097 4.624 4.527 0.000 0.000 0.299 175 F C 2.433 177.985 175.800 -0.414 0.000 1.097 175 F CA 1.816 59.475 58.000 -0.569 0.000 1.264 175 F CB -0.140 38.763 39.000 -0.162 0.000 1.001 175 F HN 0.741 nan 8.300 nan 0.000 0.479 176 K N 0.150 120.359 120.400 -0.319 0.000 2.063 176 K HA -0.210 4.110 4.320 0.000 0.000 0.208 176 K C 2.034 178.393 176.600 -0.402 0.000 1.048 176 K CA 1.821 57.940 56.287 -0.280 0.000 0.928 176 K CB -0.197 32.250 32.500 -0.088 0.000 0.713 176 K HN 0.242 nan 8.250 nan 0.000 0.442 177 E N 0.290 120.229 120.200 -0.435 0.000 2.047 177 E HA -0.158 4.192 4.350 0.000 0.000 0.191 177 E C 2.050 178.167 176.600 -0.805 0.000 0.987 177 E CA 1.125 57.250 56.400 -0.459 0.000 0.799 177 E CB -0.309 29.155 29.700 -0.392 0.000 0.752 177 E HN 0.446 nan 8.360 nan 0.000 0.449 178 A N 1.573 123.755 122.820 -1.062 0.000 1.917 178 A HA -0.208 4.112 4.320 0.000 0.000 0.219 178 A C 2.273 179.382 177.584 -0.792 0.000 1.182 178 A CA 1.567 52.978 52.037 -1.044 0.000 0.633 178 A CB -0.702 17.646 19.000 -1.088 0.000 0.819 178 A HN 0.244 nan 8.150 nan 0.000 0.448 179 L N -0.267 120.392 121.223 -0.940 0.000 2.017 179 L HA -0.131 4.209 4.340 0.000 0.000 0.208 179 L C 2.464 179.097 176.870 -0.394 0.000 1.073 179 L CA 2.490 56.884 54.840 -0.743 0.000 0.745 179 L CB -0.636 40.958 42.059 -0.776 0.000 0.894 179 L HN 0.479 nan 8.230 nan 0.000 0.432 180 R N -1.945 118.392 120.500 -0.271 0.000 2.083 180 R HA -0.230 4.110 4.340 0.000 0.000 0.237 180 R C 2.312 178.645 176.300 0.054 0.000 1.137 180 R CA 1.885 57.955 56.100 -0.049 0.000 0.951 180 R CB -0.451 29.874 30.300 0.041 0.000 0.851 180 R HN 0.367 nan 8.270 nan 0.000 0.434 181 Y N -0.142 119.991 120.300 -0.279 0.000 2.081 181 Y HA -0.115 4.435 4.550 0.000 0.000 0.280 181 Y C 2.514 178.201 175.900 -0.355 0.000 1.163 181 Y CA 1.265 59.061 58.100 -0.507 0.000 1.135 181 Y CB -1.298 36.718 38.460 -0.741 0.000 0.970 181 Y HN 0.254 nan 8.280 nan 0.000 0.498 182 G N -0.628 108.088 108.800 -0.140 0.000 2.446 182 G HA2 -0.217 3.744 3.960 0.000 0.000 0.217 182 G HA3 -0.217 3.744 3.960 0.000 0.000 0.217 182 G C 1.976 176.826 174.900 -0.083 0.000 1.168 182 G CA 1.471 46.487 45.100 -0.140 0.000 0.771 182 G HN 0.504 nan 8.290 nan 0.000 0.551 183 A N 0.945 123.699 122.820 -0.111 0.000 1.865 183 A HA -0.059 4.261 4.320 0.000 0.000 0.217 183 A C 2.175 179.793 177.584 0.057 0.000 1.191 183 A CA 1.999 53.987 52.037 -0.082 0.000 0.623 183 A CB -0.504 18.491 19.000 -0.008 0.000 0.826 183 A HN 0.460 nan 8.150 nan 0.000 0.444 184 E N -0.497 119.800 120.200 0.162 0.000 2.110 184 E HA -0.160 4.190 4.350 0.000 0.000 0.193 184 E C 1.879 178.611 176.600 0.220 0.000 0.988 184 E CA 1.238 57.787 56.400 0.249 0.000 0.804 184 E CB -0.294 29.573 29.700 0.278 0.000 0.745 184 E HN 0.719 nan 8.360 nan 0.000 0.458 185 I N 0.296 120.967 120.570 0.169 0.000 2.286 185 I HA -0.225 3.946 4.170 0.000 0.000 0.245 185 I C 2.237 178.461 176.117 0.178 0.000 1.104 185 I CA 0.719 62.114 61.300 0.159 0.000 1.397 185 I CB -0.188 37.875 38.000 0.105 0.000 1.072 185 I HN 0.064 nan 8.210 nan 0.000 0.417 186 F N 1.573 121.522 119.950 -0.001 0.000 2.095 186 F HA -0.299 4.228 4.527 0.000 0.000 0.298 186 F C 2.517 178.375 175.800 0.097 0.000 1.104 186 F CA 2.055 60.065 58.000 0.016 0.000 1.232 186 F CB -0.522 38.374 39.000 -0.173 0.000 0.987 186 F HN 0.101 nan 8.300 nan 0.000 0.475 187 H N -0.767 118.439 119.070 0.226 0.000 2.389 187 H HA -0.020 4.536 4.556 0.000 0.000 0.299 187 H C 2.354 177.690 175.328 0.013 0.000 1.081 187 H CA 0.858 56.962 56.048 0.094 0.000 1.345 187 H CB -0.321 29.535 29.762 0.158 0.000 1.393 187 H HN 0.374 nan 8.280 nan 0.000 0.520 188 A N 0.938 123.850 122.820 0.153 0.000 1.933 188 A HA -0.144 4.176 4.320 0.000 0.000 0.218 188 A C 2.226 179.815 177.584 0.008 0.000 1.175 188 A CA 1.304 53.384 52.037 0.072 0.000 0.628 188 A CB -0.588 18.460 19.000 0.080 0.000 0.814 188 A HN 0.345 nan 8.150 nan 0.000 0.444 189 L N 0.012 121.235 121.223 0.001 0.000 2.046 189 L HA -0.126 4.214 4.340 0.000 0.000 0.208 189 L C 2.235 178.957 176.870 -0.247 0.000 1.077 189 L CA 2.592 57.396 54.840 -0.060 0.000 0.747 189 L CB -0.567 41.517 42.059 0.043 0.000 0.896 189 L HN 0.429 nan 8.230 nan 0.000 0.432 190 K N -0.688 119.517 120.400 -0.324 0.000 2.063 190 K HA -0.203 4.118 4.320 0.000 0.000 0.208 190 K C 2.160 178.599 176.600 -0.268 0.000 1.048 190 K CA 1.267 57.260 56.287 -0.490 0.000 0.928 190 K CB -0.011 32.330 32.500 -0.264 0.000 0.713 190 K HN 0.222 nan 8.250 nan 0.000 0.442 191 K N 0.843 121.164 120.400 -0.132 0.000 2.032 191 K HA -0.149 4.171 4.320 0.000 0.000 0.209 191 K C 2.174 178.715 176.600 -0.099 0.000 1.048 191 K CA 1.416 57.651 56.287 -0.087 0.000 0.927 191 K CB -0.405 32.071 32.500 -0.039 0.000 0.712 191 K HN 0.270 nan 8.250 nan 0.000 0.441 192 I N 1.166 121.679 120.570 -0.096 0.000 2.163 192 I HA -0.319 3.851 4.170 0.000 0.000 0.243 192 I C 2.378 178.432 176.117 -0.105 0.000 1.085 192 I CA 1.149 62.403 61.300 -0.076 0.000 1.347 192 I CB -0.311 37.660 38.000 -0.048 0.000 1.044 192 I HN 0.084 nan 8.210 nan 0.000 0.408 193 L N 0.353 121.465 121.223 -0.186 0.000 2.012 193 L HA -0.250 4.090 4.340 0.000 0.000 0.210 193 L C 2.588 179.346 176.870 -0.186 0.000 1.073 193 L CA 1.620 56.321 54.840 -0.232 0.000 0.748 193 L CB -0.605 41.195 42.059 -0.431 0.000 0.891 193 L HN 0.197 nan 8.230 nan 0.000 0.431 194 K N -0.001 120.294 120.400 -0.175 0.000 2.057 194 K HA -0.169 4.151 4.320 0.000 0.000 0.207 194 K C 2.309 178.858 176.600 -0.085 0.000 1.049 194 K CA 1.777 57.992 56.287 -0.120 0.000 0.931 194 K CB -0.306 32.135 32.500 -0.100 0.000 0.714 194 K HN 0.378 nan 8.250 nan 0.000 0.440 195 S N 1.012 116.668 115.700 -0.074 0.000 2.419 195 S HA -0.140 4.330 4.470 0.000 0.000 0.235 195 S C 1.732 176.303 174.600 -0.048 0.000 1.019 195 S CA 0.930 59.099 58.200 -0.052 0.000 0.982 195 S CB -0.164 63.010 63.200 -0.043 0.000 0.789 195 S HN 0.243 nan 8.310 nan 0.000 0.490 196 R N 0.545 121.011 120.500 -0.058 0.000 2.359 196 R HA 0.301 4.641 4.340 0.000 0.000 0.231 196 R C 1.363 177.626 176.300 -0.061 0.000 0.913 196 R CA 0.347 56.418 56.100 -0.049 0.000 1.075 196 R CB -0.095 30.182 30.300 -0.037 0.000 1.087 196 R HN 0.560 nan 8.270 nan 0.000 0.515 197 G N 1.493 110.251 108.800 -0.070 0.000 2.179 197 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 197 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 197 G C 0.049 174.893 174.900 -0.093 0.000 1.010 197 G CA 0.142 45.200 45.100 -0.070 0.000 0.736 197 G HN 0.184 nan 8.290 nan 0.000 0.513 198 L N -0.200 120.944 121.223 -0.132 0.000 2.399 198 L HA 0.506 4.846 4.340 0.000 0.000 0.265 198 L C 0.741 177.500 176.870 -0.185 0.000 1.089 198 L CA -1.101 53.629 54.840 -0.184 0.000 0.802 198 L CB 0.781 42.675 42.059 -0.275 0.000 1.180 198 L HN -0.014 nan 8.230 nan 0.000 0.454 199 E N 0.673 120.770 120.200 -0.172 0.000 2.360 199 E HA 0.067 4.418 4.350 0.000 0.000 0.269 199 E C 0.469 176.990 176.600 -0.131 0.000 1.022 199 E CA 0.176 56.508 56.400 -0.113 0.000 0.887 199 E CB 1.355 31.018 29.700 -0.062 0.000 0.990 199 E HN 0.678 nan 8.360 nan 0.000 0.426 200 T N -1.023 113.486 114.554 -0.074 0.000 3.040 200 T HA 0.383 4.733 4.350 0.000 0.000 0.266 200 T C 0.740 175.584 174.700 0.241 0.000 1.005 200 T CA -0.090 61.988 62.100 -0.038 0.000 0.906 200 T CB 0.443 69.212 68.868 -0.166 0.000 1.082 200 T HN 0.386 nan 8.240 nan 0.000 0.531 201 A N 1.961 124.876 122.820 0.157 0.000 2.492 201 A HA 0.586 4.906 4.320 0.000 0.000 0.236 201 A C 0.600 178.314 177.584 0.217 0.000 1.078 201 A CA -0.164 51.972 52.037 0.165 0.000 0.773 201 A CB -0.016 19.042 19.000 0.098 0.000 1.023 201 A HN 1.041 nan 8.150 nan 0.000 0.504 202 V N -0.360 119.649 119.914 0.157 0.000 2.881 202 V HA 0.906 5.026 4.120 0.000 0.000 0.316 202 V C 0.644 176.777 176.094 0.066 0.000 1.070 202 V CA -0.138 62.227 62.300 0.108 0.000 0.976 202 V CB 1.135 32.995 31.823 0.061 0.000 1.038 202 V HN 1.309 nan 8.190 nan 0.000 0.446 203 G N 0.498 109.325 108.800 0.045 0.000 2.531 203 G HA2 0.336 4.296 3.960 0.000 0.000 0.281 203 G HA3 0.336 4.296 3.960 0.000 0.000 0.281 203 G C 0.153 175.046 174.900 -0.012 0.000 1.382 203 G CA 0.019 45.130 45.100 0.018 0.000 1.045 203 G HN 0.752 nan 8.290 nan 0.000 0.533 204 D N -0.305 120.061 120.400 -0.056 0.000 2.182 204 D HA -0.082 4.558 4.640 0.000 0.000 0.201 204 D C 1.879 178.149 176.300 -0.049 0.000 0.986 204 D CA 1.182 55.139 54.000 -0.072 0.000 0.847 204 D CB 0.201 40.918 40.800 -0.138 0.000 0.942 204 D HN 0.611 nan 8.370 nan 0.000 0.467 205 E N -1.011 119.174 120.200 -0.024 0.000 2.476 205 E HA 0.292 4.642 4.350 0.000 0.000 0.196 205 E C 0.999 177.612 176.600 0.021 0.000 1.029 205 E CA 0.206 56.626 56.400 0.033 0.000 0.896 205 E CB 0.796 30.566 29.700 0.117 0.000 1.012 205 E HN 0.228 nan 8.360 nan 0.000 0.475 206 G N 1.099 109.892 108.800 -0.012 0.000 2.157 206 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 206 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 206 G C 0.439 175.276 174.900 -0.105 0.000 0.979 206 G CA -0.176 44.893 45.100 -0.053 0.000 0.650 206 G HN 0.472 nan 8.290 nan 0.000 0.529 207 G N -0.962 107.792 108.800 -0.076 0.000 2.552 207 G HA2 0.747 4.707 3.960 0.000 0.000 0.318 207 G HA3 0.747 4.707 3.960 0.000 0.000 0.318 207 G C -0.416 174.375 174.900 -0.183 0.000 1.240 207 G CA -1.081 43.929 45.100 -0.149 0.000 1.002 207 G HN 0.282 nan 8.290 nan 0.000 0.493 208 F N -0.714 119.354 119.950 0.197 0.000 2.440 208 F HA 0.633 5.160 4.527 0.000 0.000 0.328 208 F C 0.656 176.510 175.800 0.090 0.000 1.070 208 F CA -0.943 57.116 58.000 0.098 0.000 1.011 208 F CB 2.337 41.351 39.000 0.023 0.000 1.226 208 F HN 0.484 nan 8.300 nan 0.000 0.491 209 A N 2.439 125.391 122.820 0.220 0.000 3.159 209 A HA 0.618 4.938 4.320 0.000 0.000 0.330 209 A C -2.854 174.719 177.584 -0.019 0.000 1.032 209 A CA -1.408 50.703 52.037 0.123 0.000 0.841 209 A CB -0.563 18.511 19.000 0.124 0.000 1.093 209 A HN 0.389 nan 8.150 nan 0.000 0.478 210 P HA 0.344 nan 4.420 nan 0.000 0.276 210 P C -0.266 176.736 177.300 -0.496 0.000 1.244 210 P CA -0.452 62.359 63.100 -0.483 0.000 0.801 210 P CB 0.596 31.721 31.700 -0.959 0.000 1.006 211 R N 1.589 121.876 120.500 -0.354 0.000 3.710 211 R HA 0.255 4.595 4.340 0.000 0.000 0.201 211 R C -0.239 175.968 176.300 -0.156 0.000 1.641 211 R CA -0.266 55.725 56.100 -0.182 0.000 1.390 211 R CB -0.961 29.283 30.300 -0.094 0.000 1.341 211 R HN 0.395 nan 8.270 nan 0.000 0.728 212 F N 0.254 120.176 119.950 -0.046 0.000 2.444 212 F HA 0.009 4.536 4.527 0.000 0.000 0.331 212 F C 1.760 177.531 175.800 -0.049 0.000 1.167 212 F CA -0.202 57.760 58.000 -0.063 0.000 1.262 212 F CB 0.685 39.625 39.000 -0.101 0.000 1.196 212 F HN 0.200 nan 8.300 nan 0.000 0.583 213 E N 0.416 120.729 120.200 0.188 0.000 2.347 213 E HA 0.214 4.564 4.350 0.000 0.000 0.196 213 E C 0.779 177.408 176.600 0.050 0.000 1.008 213 E CA 0.747 57.195 56.400 0.081 0.000 0.852 213 E CB -0.179 29.551 29.700 0.051 0.000 0.783 213 E HN 0.741 nan 8.360 nan 0.000 0.505 214 G N -2.312 106.512 108.800 0.040 0.000 2.317 214 G HA2 0.036 3.996 3.960 0.000 0.000 0.293 214 G HA3 0.036 3.996 3.960 0.000 0.000 0.293 214 G C 0.556 175.404 174.900 -0.086 0.000 1.287 214 G CA -0.123 44.971 45.100 -0.010 0.000 0.850 214 G HN -0.146 nan 8.290 nan 0.000 0.515 215 T N 0.289 114.791 114.554 -0.088 0.000 2.652 215 T HA -0.069 4.281 4.350 0.000 0.000 0.267 215 T C 2.052 176.652 174.700 -0.166 0.000 1.039 215 T CA 2.308 64.334 62.100 -0.124 0.000 1.153 215 T CB -0.351 68.466 68.868 -0.086 0.000 0.863 215 T HN 0.554 nan 8.240 nan 0.000 0.428 216 E N 0.595 120.757 120.200 -0.063 0.000 2.085 216 E HA -0.193 4.157 4.350 0.000 0.000 0.194 216 E C 2.135 178.632 176.600 -0.172 0.000 0.994 216 E CA 1.187 57.570 56.400 -0.028 0.000 0.801 216 E CB -0.197 29.567 29.700 0.107 0.000 0.743 216 E HN 0.372 nan 8.360 nan 0.000 0.453 217 D N 0.143 120.420 120.400 -0.205 0.000 2.092 217 D HA -0.135 4.505 4.640 0.000 0.000 0.193 217 D C 2.048 177.915 176.300 -0.720 0.000 0.994 217 D CA 1.672 55.490 54.000 -0.304 0.000 0.828 217 D CB -0.562 40.139 40.800 -0.163 0.000 0.963 217 D HN 0.180 nan 8.370 nan 0.000 0.450 218 G N 0.186 108.377 108.800 -1.016 0.000 2.446 218 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 218 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 218 G C 1.967 176.351 174.900 -0.861 0.000 1.168 218 G CA 1.295 45.487 45.100 -1.513 0.000 0.771 218 G HN 0.322 nan 8.290 nan 0.000 0.551 219 V N 0.733 120.292 119.914 -0.591 0.000 2.261 219 V HA -0.149 3.972 4.120 0.000 0.000 0.246 219 V C 2.818 178.677 176.094 -0.392 0.000 1.047 219 V CA 2.070 64.112 62.300 -0.430 0.000 1.015 219 V CB -0.388 31.078 31.823 -0.595 0.000 0.642 219 V HN 0.315 nan 8.190 nan 0.000 0.446 220 E N 0.007 119.996 120.200 -0.351 0.000 2.153 220 E HA -0.172 4.178 4.350 0.000 0.000 0.194 220 E C 2.304 178.801 176.600 -0.171 0.000 0.988 220 E CA 1.730 58.016 56.400 -0.190 0.000 0.811 220 E CB -0.440 29.204 29.700 -0.094 0.000 0.746 220 E HN 0.612 nan 8.360 nan 0.000 0.466 221 T N 1.341 115.738 114.554 -0.261 0.000 2.821 221 T HA -0.067 4.283 4.350 0.000 0.000 0.267 221 T C 2.093 176.735 174.700 -0.097 0.000 1.046 221 T CA 0.716 62.713 62.100 -0.171 0.000 1.139 221 T CB -0.103 68.624 68.868 -0.236 0.000 0.871 221 T HN 0.108 nan 8.240 nan 0.000 0.454 222 I N 0.697 121.190 120.570 -0.128 0.000 2.202 222 I HA -0.109 4.061 4.170 0.000 0.000 0.242 222 I C 2.216 178.317 176.117 -0.027 0.000 1.091 222 I CA 1.102 62.381 61.300 -0.036 0.000 1.368 222 I CB -0.381 37.609 38.000 -0.018 0.000 1.058 222 I HN 0.179 nan 8.210 nan 0.000 0.410 223 L N 0.490 121.675 121.223 -0.064 0.000 2.042 223 L HA -0.240 4.100 4.340 0.000 0.000 0.210 223 L C 2.840 179.697 176.870 -0.021 0.000 1.076 223 L CA 1.426 56.242 54.840 -0.040 0.000 0.749 223 L CB -0.822 41.211 42.059 -0.043 0.000 0.893 223 L HN 0.267 nan 8.230 nan 0.000 0.432 224 A N -0.008 122.795 122.820 -0.029 0.000 1.902 224 A HA -0.164 4.156 4.320 0.000 0.000 0.217 224 A C 2.536 180.119 177.584 -0.001 0.000 1.181 224 A CA 1.760 53.787 52.037 -0.017 0.000 0.623 224 A CB -0.664 18.322 19.000 -0.023 0.000 0.818 224 A HN 0.411 nan 8.150 nan 0.000 0.443 225 A N -0.122 122.705 122.820 0.011 0.000 1.898 225 A HA -0.044 4.276 4.320 0.000 0.000 0.216 225 A C 2.114 179.736 177.584 0.063 0.000 1.181 225 A CA 1.418 53.477 52.037 0.036 0.000 0.620 225 A CB -0.577 18.455 19.000 0.055 0.000 0.819 225 A HN 0.490 nan 8.150 nan 0.000 0.442 226 I N -0.346 120.260 120.570 0.061 0.000 2.163 226 I HA -0.284 3.886 4.170 0.000 0.000 0.243 226 I C 2.509 178.680 176.117 0.090 0.000 1.085 226 I CA 1.801 63.159 61.300 0.096 0.000 1.347 226 I CB -0.419 37.614 38.000 0.054 0.000 1.044 226 I HN 0.432 nan 8.210 nan 0.000 0.408 227 E N 0.704 120.921 120.200 0.028 0.000 2.150 227 E HA -0.154 4.196 4.350 0.000 0.000 0.193 227 E C 2.289 178.872 176.600 -0.029 0.000 0.985 227 E CA 1.069 57.464 56.400 -0.010 0.000 0.814 227 E CB -0.147 29.541 29.700 -0.019 0.000 0.752 227 E HN 0.506 nan 8.360 nan 0.000 0.466 228 A N 1.326 124.141 122.820 -0.010 0.000 2.015 228 A HA -0.016 4.304 4.320 0.000 0.000 0.219 228 A C 2.262 179.832 177.584 -0.025 0.000 1.163 228 A CA 1.366 53.392 52.037 -0.018 0.000 0.646 228 A CB -0.289 18.709 19.000 -0.004 0.000 0.806 228 A HN 0.255 nan 8.150 nan 0.000 0.448 229 A N -1.796 121.030 122.820 0.010 0.000 2.238 229 A HA 0.412 4.732 4.320 0.000 0.000 0.208 229 A C 1.710 179.111 177.584 -0.304 0.000 1.177 229 A CA 1.168 53.209 52.037 0.006 0.000 0.804 229 A CB -0.837 18.312 19.000 0.248 0.000 0.823 229 A HN 1.842 nan 8.150 nan 0.000 0.482 230 G N -2.441 106.173 108.800 -0.310 0.000 2.132 230 G HA2 -0.256 3.705 3.960 0.000 0.000 0.234 230 G HA3 -0.256 3.705 3.960 0.000 0.000 0.234 230 G C -0.164 174.355 174.900 -0.634 0.000 0.989 230 G CA 0.324 45.147 45.100 -0.461 0.000 0.676 230 G HN 0.426 nan 8.290 nan 0.000 0.522 231 Y N -1.101 119.114 120.300 -0.141 0.000 2.496 231 Y HA 0.629 5.179 4.550 0.000 0.000 0.331 231 Y C 0.616 176.451 175.900 -0.108 0.000 1.140 231 Y CA -1.177 56.824 58.100 -0.165 0.000 1.166 231 Y CB 1.913 40.254 38.460 -0.199 0.000 1.249 231 Y HN 0.042 nan 8.280 nan 0.000 0.479 232 V N 4.196 124.152 119.914 0.071 0.000 2.333 232 V HA 0.314 4.434 4.120 0.000 0.000 0.274 232 V C -2.355 173.708 176.094 -0.053 0.000 1.028 232 V CA -2.336 59.960 62.300 -0.007 0.000 0.851 232 V CB 0.983 32.795 31.823 -0.017 0.000 1.000 232 V HN 0.547 nan 8.190 nan 0.000 0.456 233 P HA 0.228 nan 4.420 nan 0.000 0.268 233 P C 0.985 178.079 177.300 -0.343 0.000 1.204 233 P CA 1.030 64.017 63.100 -0.189 0.000 0.768 233 P CB 0.739 32.364 31.700 -0.125 0.000 0.842 234 G N 1.650 109.997 108.800 -0.755 0.000 2.162 234 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 234 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 234 G C 0.731 175.265 174.900 -0.610 0.000 0.976 234 G CA 0.816 45.257 45.100 -1.099 0.000 0.655 234 G HN 0.645 nan 8.290 nan 0.000 0.533 235 K N -1.332 118.880 120.400 -0.313 0.000 2.763 235 K HA 0.111 4.431 4.320 0.000 0.000 0.207 235 K C 1.210 177.888 176.600 0.130 0.000 1.532 235 K CA 0.397 56.691 56.287 0.011 0.000 1.059 235 K CB -0.008 32.498 32.500 0.011 0.000 1.854 235 K HN 0.011 nan 8.250 nan 0.000 0.497 236 D N 0.705 121.163 120.400 0.098 0.000 2.162 236 D HA 0.034 4.674 4.640 0.000 0.000 0.203 236 D C 0.134 176.560 176.300 0.209 0.000 0.967 236 D CA 0.864 54.990 54.000 0.209 0.000 0.840 236 D CB 0.711 41.640 40.800 0.215 0.000 0.972 236 D HN -0.020 nan 8.370 nan 0.000 0.482 237 V N 1.070 121.035 119.914 0.084 0.000 2.668 237 V HA 0.317 4.438 4.120 0.000 0.000 0.304 237 V C -0.771 175.280 176.094 -0.072 0.000 1.071 237 V CA -0.839 61.507 62.300 0.077 0.000 0.894 237 V CB 1.971 33.807 31.823 0.022 0.000 1.008 237 V HN -0.179 nan 8.190 nan 0.000 0.425 238 F N 3.354 123.291 119.950 -0.021 0.000 2.509 238 F HA 0.735 5.262 4.527 0.000 0.000 0.334 238 F C 0.174 175.936 175.800 -0.064 0.000 1.060 238 F CA -0.842 57.121 58.000 -0.062 0.000 0.997 238 F CB 1.518 40.443 39.000 -0.125 0.000 1.271 238 F HN 0.216 nan 8.300 nan 0.000 0.488 239 L N 0.610 121.883 121.223 0.084 0.000 2.334 239 L HA 0.848 5.188 4.340 0.000 0.000 0.272 239 L C 0.118 176.905 176.870 -0.139 0.000 1.020 239 L CA -0.783 54.032 54.840 -0.041 0.000 0.812 239 L CB 1.506 43.486 42.059 -0.131 0.000 1.264 239 L HN 0.700 nan 8.230 nan 0.000 0.439 240 G N 0.553 109.256 108.800 -0.162 0.000 2.571 240 G HA2 0.726 4.686 3.960 0.000 0.000 0.304 240 G HA3 0.726 4.686 3.960 0.000 0.000 0.304 240 G C -1.621 173.140 174.900 -0.232 0.000 1.314 240 G CA -0.273 44.705 45.100 -0.204 0.000 0.975 240 G HN 0.168 nan 8.290 nan 0.000 0.485 241 F N 0.300 120.179 119.950 -0.117 0.000 2.522 241 F HA 0.470 4.998 4.527 0.000 0.000 0.324 241 F C -0.294 175.356 175.800 -0.250 0.000 1.077 241 F CA -1.709 56.121 58.000 -0.283 0.000 0.944 241 F CB 2.574 41.305 39.000 -0.449 0.000 1.175 241 F HN 0.295 nan 8.300 nan 0.000 0.468 242 D N 1.252 121.628 120.400 -0.040 0.000 2.460 242 D HA 0.256 4.896 4.640 0.000 0.000 0.232 242 D C 0.483 176.669 176.300 -0.189 0.000 1.079 242 D CA -0.240 53.715 54.000 -0.075 0.000 0.864 242 D CB 0.922 41.720 40.800 -0.003 0.000 1.048 242 D HN 0.516 nan 8.370 nan 0.000 0.523 243 C N 3.104 122.204 119.300 -0.333 0.000 2.435 243 C HA 0.198 4.658 4.460 0.000 0.000 0.279 243 C C 1.661 176.625 174.990 -0.044 0.000 1.321 243 C CA 0.543 59.316 59.018 -0.407 0.000 1.752 243 C CB -1.333 26.038 27.740 -0.616 0.000 1.959 243 C HN 0.895 nan 8.230 nan 0.000 0.500 244 A N 1.199 123.964 122.820 -0.091 0.000 2.560 244 A HA -0.222 4.098 4.320 0.000 0.000 0.299 244 A C 1.609 179.097 177.584 -0.159 0.000 1.484 244 A CA 0.938 52.936 52.037 -0.065 0.000 0.749 244 A CB -1.809 17.169 19.000 -0.036 0.000 1.072 244 A HN 1.092 nan 8.150 nan 0.000 0.426 245 S N -0.826 114.691 115.700 -0.304 0.000 2.469 245 S HA -0.094 4.376 4.470 0.000 0.000 0.238 245 S C 1.709 175.919 174.600 -0.649 0.000 0.998 245 S CA 1.451 59.182 58.200 -0.782 0.000 0.957 245 S CB -0.423 62.512 63.200 -0.441 0.000 0.764 245 S HN 1.080 nan 8.310 nan 0.000 0.514 246 S N 2.012 117.548 115.700 -0.274 0.000 2.419 246 S HA -0.063 4.407 4.470 0.000 0.000 0.235 246 S C 1.706 176.255 174.600 -0.086 0.000 1.019 246 S CA 1.141 59.261 58.200 -0.135 0.000 0.982 246 S CB -0.333 62.841 63.200 -0.043 0.000 0.789 246 S HN 0.599 nan 8.310 nan 0.000 0.490 247 E N 0.863 121.020 120.200 -0.073 0.000 2.347 247 E HA -0.045 4.305 4.350 0.000 0.000 0.196 247 E C 0.870 177.599 176.600 0.215 0.000 1.008 247 E CA 0.624 57.108 56.400 0.140 0.000 0.852 247 E CB -0.130 29.760 29.700 0.316 0.000 0.783 247 E HN 0.866 nan 8.360 nan 0.000 0.505 248 F N -2.552 117.488 119.950 0.150 0.000 2.775 248 F HA 0.295 4.822 4.527 0.000 0.000 0.313 248 F C 0.003 175.805 175.800 0.003 0.000 1.121 248 F CA -1.348 56.658 58.000 0.011 0.000 1.206 248 F CB -0.507 38.490 39.000 -0.005 0.000 1.052 248 F HN -0.259 nan 8.300 nan 0.000 0.524 249 Y N 3.220 123.389 120.300 -0.217 0.000 2.336 249 Y HA 0.330 4.880 4.550 0.000 0.000 0.335 249 Y C -0.082 175.703 175.900 -0.192 0.000 1.046 249 Y CA -1.084 56.819 58.100 -0.328 0.000 1.198 249 Y CB 0.449 38.632 38.460 -0.462 0.000 1.182 249 Y HN 0.176 nan 8.280 nan 0.000 0.502 250 D N 6.415 126.410 120.400 -0.675 0.000 2.380 250 D HA 0.095 4.735 4.640 0.000 0.000 0.230 250 D C 0.353 176.214 176.300 -0.733 0.000 1.154 250 D CA -0.042 53.662 54.000 -0.493 0.000 0.859 250 D CB 1.044 41.655 40.800 -0.315 0.000 1.045 250 D HN 0.776 nan 8.370 nan 0.000 0.495 251 K N 2.643 122.846 120.400 -0.330 0.000 2.020 251 K HA -0.195 4.125 4.320 0.000 0.000 0.212 251 K C 1.653 178.187 176.600 -0.109 0.000 1.050 251 K CA 1.403 57.638 56.287 -0.087 0.000 0.929 251 K CB 0.234 32.768 32.500 0.058 0.000 0.714 251 K HN 0.500 nan 8.250 nan 0.000 0.443 252 E N 0.474 120.610 120.200 -0.107 0.000 2.047 252 E HA -0.157 4.193 4.350 0.000 0.000 0.191 252 E C 1.782 178.330 176.600 -0.086 0.000 0.987 252 E CA 1.064 57.424 56.400 -0.067 0.000 0.799 252 E CB 0.027 29.698 29.700 -0.049 0.000 0.752 252 E HN 0.356 nan 8.360 nan 0.000 0.449 253 R N 0.656 121.072 120.500 -0.140 0.000 2.334 253 R HA 0.165 4.505 4.340 0.000 0.000 0.220 253 R C 0.084 176.285 176.300 -0.165 0.000 0.917 253 R CA -0.061 55.966 56.100 -0.122 0.000 1.073 253 R CB 0.000 30.243 30.300 -0.095 0.000 1.056 253 R HN -0.159 nan 8.270 nan 0.000 0.506 254 K N 0.888 121.122 120.400 -0.276 0.000 3.148 254 K HA -0.133 4.187 4.320 0.000 0.000 0.267 254 K C -0.424 176.008 176.600 -0.280 0.000 0.996 254 K CA 1.157 57.288 56.287 -0.260 0.000 0.737 254 K CB -1.599 30.910 32.500 0.014 0.000 1.308 254 K HN 0.408 nan 8.250 nan 0.000 0.470 255 V N -2.955 116.614 119.914 -0.574 0.000 3.007 255 V HA 0.563 4.683 4.120 0.000 0.000 0.311 255 V C -0.504 175.365 176.094 -0.375 0.000 1.120 255 V CA -1.228 60.915 62.300 -0.261 0.000 0.980 255 V CB 1.692 33.463 31.823 -0.086 0.000 1.033 255 V HN 0.140 nan 8.190 nan 0.000 0.429 256 Y N 1.525 121.936 120.300 0.184 0.000 2.535 256 Y HA 0.548 5.098 4.550 0.000 0.000 0.349 256 Y C 0.238 176.352 175.900 0.356 0.000 0.992 256 Y CA -0.207 58.118 58.100 0.376 0.000 1.248 256 Y CB 0.788 39.583 38.460 0.558 0.000 1.124 256 Y HN 0.806 nan 8.280 nan 0.000 0.520 257 D N 2.663 123.254 120.400 0.318 0.000 2.467 257 D HA 0.087 4.727 4.640 0.000 0.000 0.220 257 D C 0.087 176.437 176.300 0.083 0.000 1.103 257 D CA -0.319 53.787 54.000 0.178 0.000 0.886 257 D CB 0.240 41.063 40.800 0.038 0.000 1.025 257 D HN 0.513 nan 8.370 nan 0.000 0.514 258 Y N 1.236 121.510 120.300 -0.044 0.000 2.497 258 Y HA -0.162 4.388 4.550 0.000 0.000 0.292 258 Y C 2.661 178.485 175.900 -0.127 0.000 1.137 258 Y CA 1.251 59.234 58.100 -0.194 0.000 1.285 258 Y CB 0.050 38.351 38.460 -0.265 0.000 0.991 258 Y HN 0.454 nan 8.280 nan 0.000 0.556 259 T N -1.487 113.082 114.554 0.025 0.000 2.849 259 T HA -0.270 4.080 4.350 0.000 0.000 0.270 259 T C 1.816 176.469 174.700 -0.079 0.000 1.066 259 T CA 1.482 63.571 62.100 -0.017 0.000 1.130 259 T CB -0.296 68.560 68.868 -0.020 0.000 0.864 259 T HN 0.319 nan 8.240 nan 0.000 0.481 260 K N -0.149 120.152 120.400 -0.165 0.000 2.113 260 K HA -0.107 4.213 4.320 0.000 0.000 0.208 260 K C 1.179 177.487 176.600 -0.487 0.000 1.047 260 K CA 1.817 57.880 56.287 -0.374 0.000 0.928 260 K CB -0.222 31.957 32.500 -0.536 0.000 0.716 260 K HN 0.518 nan 8.250 nan 0.000 0.446 261 F N -0.701 119.232 119.950 -0.028 0.000 2.778 261 F HA 0.248 4.775 4.527 0.000 0.000 0.314 261 F C 0.954 176.742 175.800 -0.021 0.000 1.073 261 F CA -0.207 57.781 58.000 -0.019 0.000 1.218 261 F CB 0.597 39.575 39.000 -0.036 0.000 1.037 261 F HN -0.063 nan 8.300 nan 0.000 0.594 262 E N 0.523 120.802 120.200 0.131 0.000 2.465 262 E HA 0.393 4.743 4.350 0.000 0.000 0.195 262 E C 0.737 177.360 176.600 0.038 0.000 1.028 262 E CA 0.211 56.656 56.400 0.075 0.000 0.899 262 E CB 0.213 29.945 29.700 0.054 0.000 1.032 262 E HN 0.288 nan 8.360 nan 0.000 0.468 263 G N 1.742 110.561 108.800 0.031 0.000 2.781 263 G HA2 -0.254 3.706 3.960 0.000 0.000 0.683 263 G HA3 -0.254 3.706 3.960 0.000 0.000 0.683 263 G C 0.435 175.334 174.900 -0.002 0.000 1.390 263 G CA -0.471 44.636 45.100 0.012 0.000 0.850 263 G HN 0.101 nan 8.290 nan 0.000 0.557 264 E N 0.135 120.332 120.200 -0.006 0.000 2.164 264 E HA -0.222 4.128 4.350 0.000 0.000 0.206 264 E C 2.497 179.089 176.600 -0.014 0.000 1.032 264 E CA 2.291 58.684 56.400 -0.011 0.000 0.832 264 E CB -0.512 29.182 29.700 -0.010 0.000 0.742 264 E HN 1.051 nan 8.360 nan 0.000 0.460 265 G N 0.095 108.886 108.800 -0.015 0.000 2.985 265 G HA2 0.271 4.232 3.960 0.000 0.000 0.209 265 G HA3 0.271 4.232 3.960 0.000 0.000 0.209 265 G C 0.521 175.401 174.900 -0.034 0.000 1.165 265 G CA 0.378 45.465 45.100 -0.023 0.000 0.776 265 G HN 0.317 nan 8.290 nan 0.000 0.541 266 A N 0.271 123.075 122.820 -0.027 0.000 2.406 266 A HA 0.690 5.010 4.320 0.000 0.000 0.243 266 A C 0.989 178.541 177.584 -0.052 0.000 1.082 266 A CA 0.263 52.275 52.037 -0.042 0.000 0.786 266 A CB 0.212 19.215 19.000 0.004 0.000 1.029 266 A HN 0.958 nan 8.150 nan 0.000 0.495 267 A N 0.208 122.950 122.820 -0.132 0.000 2.466 267 A HA 0.487 4.807 4.320 0.000 0.000 0.238 267 A C -0.147 177.438 177.584 0.001 0.000 1.074 267 A CA -0.007 51.941 52.037 -0.148 0.000 0.774 267 A CB -0.018 18.765 19.000 -0.361 0.000 1.015 267 A HN 1.251 nan 8.150 nan 0.000 0.498 268 V N 3.883 123.811 119.914 0.023 0.000 2.380 268 V HA 0.343 4.463 4.120 0.000 0.000 0.286 268 V C 0.037 176.195 176.094 0.106 0.000 1.015 268 V CA -0.419 61.943 62.300 0.103 0.000 0.834 268 V CB 0.914 32.768 31.823 0.051 0.000 1.009 268 V HN 0.926 nan 8.190 nan 0.000 0.428 269 R N 2.282 122.913 120.500 0.219 0.000 2.460 269 R HA 0.593 4.933 4.340 0.000 0.000 0.303 269 R C 0.442 176.919 176.300 0.295 0.000 0.968 269 R CA -0.544 55.683 56.100 0.211 0.000 0.889 269 R CB 2.037 32.472 30.300 0.226 0.000 1.123 269 R HN 0.793 nan 8.270 nan 0.000 0.455 270 T N -0.883 113.794 114.554 0.205 0.000 2.766 270 T HA 0.023 4.373 4.350 0.000 0.000 0.295 270 T C 1.328 176.216 174.700 0.313 0.000 1.024 270 T CA -0.560 61.675 62.100 0.226 0.000 1.018 270 T CB 1.103 70.053 68.868 0.137 0.000 1.002 270 T HN 0.417 nan 8.240 nan 0.000 0.532 271 S N 1.053 116.964 115.700 0.352 0.000 2.374 271 S HA -0.139 4.331 4.470 0.000 0.000 0.227 271 S C 2.495 177.160 174.600 0.107 0.000 1.037 271 S CA 1.293 59.675 58.200 0.303 0.000 1.024 271 S CB -1.098 62.274 63.200 0.286 0.000 0.861 271 S HN 0.903 nan 8.310 nan 0.000 0.456 272 A N 1.343 124.223 122.820 0.101 0.000 1.902 272 A HA -0.168 4.152 4.320 0.000 0.000 0.217 272 A C 2.015 179.628 177.584 0.048 0.000 1.181 272 A CA 1.608 53.679 52.037 0.057 0.000 0.623 272 A CB -0.526 18.509 19.000 0.057 0.000 0.818 272 A HN 0.580 nan 8.150 nan 0.000 0.443 273 E N -1.119 119.124 120.200 0.071 0.000 2.107 273 E HA -0.205 4.145 4.350 0.000 0.000 0.191 273 E C 2.216 178.864 176.600 0.080 0.000 0.982 273 E CA 1.137 57.576 56.400 0.065 0.000 0.809 273 E CB -0.118 29.619 29.700 0.061 0.000 0.756 273 E HN 0.686 nan 8.360 nan 0.000 0.459 274 Q N 1.312 121.155 119.800 0.071 0.000 2.030 274 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 274 Q C 1.926 177.926 176.000 0.001 0.000 0.986 274 Q CA 1.606 57.424 55.803 0.025 0.000 0.843 274 Q CB -0.265 28.253 28.738 -0.367 0.000 0.904 274 Q HN 0.307 nan 8.270 nan 0.000 0.420 275 I N 0.681 121.211 120.570 -0.067 0.000 2.163 275 I HA -0.304 3.866 4.170 0.000 0.000 0.243 275 I C 1.756 177.866 176.117 -0.012 0.000 1.085 275 I CA 1.493 62.748 61.300 -0.075 0.000 1.347 275 I CB -0.483 37.471 38.000 -0.076 0.000 1.044 275 I HN 0.234 nan 8.210 nan 0.000 0.408 276 D N 0.069 120.485 120.400 0.027 0.000 2.116 276 D HA -0.255 4.385 4.640 0.000 0.000 0.193 276 D C 1.930 178.285 176.300 0.091 0.000 0.998 276 D CA 1.514 55.541 54.000 0.047 0.000 0.836 276 D CB -0.406 40.424 40.800 0.050 0.000 0.951 276 D HN 0.371 nan 8.370 nan 0.000 0.449 277 Y N 1.275 121.561 120.300 -0.023 0.000 2.133 277 Y HA -0.097 4.453 4.550 0.000 0.000 0.287 277 Y C 2.193 178.125 175.900 0.052 0.000 1.134 277 Y CA 1.142 59.236 58.100 -0.011 0.000 1.133 277 Y CB -0.636 37.796 38.460 -0.047 0.000 0.987 277 Y HN -0.079 nan 8.280 nan 0.000 0.502 278 L N 0.201 121.372 121.223 -0.086 0.000 2.043 278 L HA -0.261 4.079 4.340 0.000 0.000 0.212 278 L C 2.559 179.388 176.870 -0.069 0.000 1.075 278 L CA 2.095 56.864 54.840 -0.118 0.000 0.752 278 L CB -0.718 41.281 42.059 -0.101 0.000 0.891 278 L HN 0.292 nan 8.230 nan 0.000 0.432 279 E N 0.337 120.509 120.200 -0.046 0.000 2.085 279 E HA -0.251 4.099 4.350 0.000 0.000 0.194 279 E C 2.007 178.588 176.600 -0.033 0.000 0.994 279 E CA 1.394 57.775 56.400 -0.033 0.000 0.801 279 E CB 0.096 29.783 29.700 -0.022 0.000 0.743 279 E HN 0.500 nan 8.360 nan 0.000 0.453 280 E N 0.417 120.599 120.200 -0.030 0.000 2.038 280 E HA -0.218 4.132 4.350 0.000 0.000 0.195 280 E C 2.309 178.869 176.600 -0.068 0.000 1.000 280 E CA 1.366 57.745 56.400 -0.035 0.000 0.803 280 E CB -0.161 29.550 29.700 0.017 0.000 0.750 280 E HN 0.302 nan 8.360 nan 0.000 0.448 281 L N 0.580 121.762 121.223 -0.069 0.000 1.990 281 L HA -0.230 4.110 4.340 0.000 0.000 0.213 281 L C 2.560 179.485 176.870 0.091 0.000 1.072 281 L CA 0.953 55.834 54.840 0.067 0.000 0.755 281 L CB -0.584 41.587 42.059 0.188 0.000 0.889 281 L HN 0.073 nan 8.230 nan 0.000 0.432 282 V N 0.190 120.136 119.914 0.052 0.000 2.392 282 V HA -0.275 3.845 4.120 0.000 0.000 0.249 282 V C 2.087 178.176 176.094 -0.008 0.000 1.059 282 V CA 1.999 64.314 62.300 0.026 0.000 1.051 282 V CB -0.689 31.131 31.823 -0.006 0.000 0.658 282 V HN 0.497 nan 8.190 nan 0.000 0.455 283 N N -0.214 118.462 118.700 -0.041 0.000 2.331 283 N HA -0.114 4.626 4.740 0.000 0.000 0.180 283 N C 1.749 177.191 175.510 -0.113 0.000 1.019 283 N CA 0.993 54.007 53.050 -0.061 0.000 0.881 283 N CB -0.204 38.249 38.487 -0.057 0.000 0.972 283 N HN 0.483 nan 8.380 nan 0.000 0.435 284 K N -1.086 119.190 120.400 -0.208 0.000 2.262 284 K HA 0.054 4.374 4.320 0.000 0.000 0.200 284 K C -0.518 175.791 176.600 -0.486 0.000 1.049 284 K CA 0.602 56.629 56.287 -0.434 0.000 0.979 284 K CB 0.283 32.354 32.500 -0.716 0.000 0.773 284 K HN 0.019 nan 8.250 nan 0.000 0.474 285 Y N -0.093 120.209 120.300 0.004 0.000 2.545 285 Y HA 0.299 4.849 4.550 0.000 0.000 0.348 285 Y C -2.366 173.512 175.900 -0.037 0.000 1.002 285 Y CA -3.268 54.827 58.100 -0.010 0.000 1.039 285 Y CB 1.458 39.938 38.460 0.034 0.000 1.271 285 Y HN -0.060 nan 8.280 nan 0.000 0.467 286 P HA 0.183 nan 4.420 nan 0.000 0.235 286 P C -0.544 176.810 177.300 0.091 0.000 1.765 286 P CA 0.565 63.663 63.100 -0.004 0.000 1.034 286 P CB -0.543 30.996 31.700 -0.268 0.000 1.984 287 I N 1.982 122.592 120.570 0.065 0.000 2.315 287 I HA 0.255 4.425 4.170 0.000 0.000 0.291 287 I C 1.676 177.772 176.117 -0.035 0.000 1.006 287 I CA -0.315 60.942 61.300 -0.072 0.000 1.265 287 I CB 1.798 39.674 38.000 -0.206 0.000 1.387 287 I HN 0.095 nan 8.210 nan 0.000 0.475 288 I N 3.763 124.277 120.570 -0.093 0.000 4.181 288 I HA 0.141 4.311 4.170 0.000 0.000 0.331 288 I C 0.327 176.318 176.117 -0.209 0.000 1.312 288 I CA 0.631 61.775 61.300 -0.260 0.000 1.146 288 I CB 0.722 38.343 38.000 -0.631 0.000 1.074 288 I HN 0.598 nan 8.210 nan 0.000 0.402 289 T N 1.033 115.502 114.554 -0.141 0.000 3.041 289 T HA 0.543 4.893 4.350 0.000 0.000 0.321 289 T C -1.248 173.390 174.700 -0.102 0.000 1.184 289 T CA -0.389 61.672 62.100 -0.064 0.000 1.050 289 T CB 1.272 70.171 68.868 0.052 0.000 1.159 289 T HN 0.017 nan 8.240 nan 0.000 0.469 290 I N 3.642 124.173 120.570 -0.065 0.000 2.468 290 I HA 0.415 4.585 4.170 0.000 0.000 0.285 290 I C -0.179 175.908 176.117 -0.050 0.000 1.039 290 I CA -0.777 60.481 61.300 -0.070 0.000 1.074 290 I CB 2.025 39.966 38.000 -0.099 0.000 1.228 290 I HN 0.595 nan 8.210 nan 0.000 0.436 291 E N 5.632 125.809 120.200 -0.039 0.000 2.216 291 E HA 0.157 4.507 4.350 0.000 0.000 0.279 291 E C -0.670 175.906 176.600 -0.041 0.000 0.997 291 E CA -0.409 55.998 56.400 0.012 0.000 0.817 291 E CB 0.834 30.550 29.700 0.027 0.000 1.096 291 E HN 0.510 nan 8.360 nan 0.000 0.393 292 D N 3.046 123.496 120.400 0.084 0.000 2.686 292 D HA -0.178 4.462 4.640 0.000 0.000 0.235 292 D C 0.849 176.972 176.300 -0.296 0.000 1.160 292 D CA 1.041 55.062 54.000 0.035 0.000 0.645 292 D CB -1.137 39.689 40.800 0.044 0.000 1.039 292 D HN 0.738 nan 8.370 nan 0.000 0.423 293 G N -1.130 107.344 108.800 -0.544 0.000 2.443 293 G HA2 -0.114 3.846 3.960 0.000 0.000 0.219 293 G HA3 -0.114 3.846 3.960 0.000 0.000 0.219 293 G C 0.754 175.229 174.900 -0.708 0.000 1.131 293 G CA 0.472 45.212 45.100 -0.600 0.000 0.775 293 G HN 0.258 nan 8.290 nan 0.000 0.547 294 M N -0.129 118.839 119.600 -1.054 0.000 2.724 294 M HA 0.365 4.845 4.480 0.000 0.000 0.310 294 M C -0.990 175.062 176.300 -0.412 0.000 1.217 294 M CA -1.476 53.307 55.300 -0.863 0.000 0.894 294 M CB 1.456 33.273 32.600 -1.305 0.000 1.719 294 M HN -0.007 nan 8.290 nan 0.000 0.479 295 D N 1.046 121.345 120.400 -0.167 0.000 2.400 295 D HA -0.015 4.625 4.640 0.000 0.000 0.238 295 D C 1.260 177.565 176.300 0.008 0.000 1.157 295 D CA 0.251 54.108 54.000 -0.238 0.000 0.889 295 D CB 0.997 41.236 40.800 -0.934 0.000 1.199 295 D HN 0.674 nan 8.370 nan 0.000 0.436 296 E N 1.927 122.157 120.200 0.050 0.000 2.219 296 E HA -0.301 4.049 4.350 0.000 0.000 0.198 296 E C 0.386 177.096 176.600 0.183 0.000 0.998 296 E CA 1.065 57.557 56.400 0.155 0.000 0.818 296 E CB -0.177 29.582 29.700 0.098 0.000 0.741 296 E HN 0.382 nan 8.360 nan 0.000 0.477 297 N N 0.750 119.521 118.700 0.119 0.000 2.184 297 N HA -0.014 4.726 4.740 0.000 0.000 0.206 297 N C -0.419 175.242 175.510 0.252 0.000 1.151 297 N CA 0.157 53.369 53.050 0.270 0.000 0.878 297 N CB 0.523 39.160 38.487 0.251 0.000 1.014 297 N HN 0.115 nan 8.380 nan 0.000 0.512 298 D N -0.102 120.327 120.400 0.049 0.000 2.619 298 D HA 0.038 4.678 4.640 0.000 0.000 0.224 298 D C 0.697 177.127 176.300 0.216 0.000 1.133 298 D CA -0.532 53.506 54.000 0.064 0.000 1.017 298 D CB -0.216 40.490 40.800 -0.156 0.000 1.077 298 D HN 0.043 nan 8.370 nan 0.000 0.503 299 W N 1.100 122.551 121.300 0.252 0.000 2.335 299 W HA -0.123 4.537 4.660 0.000 0.000 0.311 299 W C 1.915 178.570 176.519 0.226 0.000 1.213 299 W CA 0.776 58.298 57.345 0.296 0.000 1.274 299 W CB 0.011 29.608 29.460 0.228 0.000 1.148 299 W HN 0.269 nan 8.180 nan 0.000 0.498 300 D N -0.918 119.697 120.400 0.359 0.000 2.144 300 D HA -0.120 4.520 4.640 0.000 0.000 0.199 300 D C 2.355 178.752 176.300 0.160 0.000 0.984 300 D CA 1.793 55.934 54.000 0.235 0.000 0.834 300 D CB -1.083 39.827 40.800 0.183 0.000 0.955 300 D HN 0.259 nan 8.370 nan 0.000 0.465 301 G N -0.033 108.840 108.800 0.122 0.000 2.421 301 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 301 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 301 G C 1.523 176.356 174.900 -0.112 0.000 1.171 301 G CA 0.394 45.495 45.100 0.001 0.000 0.775 301 G HN 0.267 nan 8.290 nan 0.000 0.543 302 W N 1.158 122.319 121.300 -0.231 0.000 2.318 302 W HA -0.026 4.634 4.660 0.000 0.000 0.313 302 W C 2.880 179.300 176.519 -0.166 0.000 1.221 302 W CA 1.539 58.658 57.345 -0.376 0.000 1.266 302 W CB 0.066 29.047 29.460 -0.799 0.000 1.150 302 W HN 0.137 nan 8.180 nan 0.000 0.496 303 K N -0.449 120.079 120.400 0.214 0.000 2.057 303 K HA -0.144 4.176 4.320 0.000 0.000 0.207 303 K C 2.217 178.876 176.600 0.098 0.000 1.049 303 K CA 1.455 57.852 56.287 0.183 0.000 0.931 303 K CB -0.686 31.934 32.500 0.200 0.000 0.714 303 K HN 0.142 nan 8.250 nan 0.000 0.440 304 A N 1.619 124.476 122.820 0.061 0.000 1.898 304 A HA -0.151 4.169 4.320 0.000 0.000 0.216 304 A C 2.129 179.702 177.584 -0.018 0.000 1.181 304 A CA 1.062 53.114 52.037 0.025 0.000 0.620 304 A CB -0.565 18.448 19.000 0.021 0.000 0.819 304 A HN 0.220 nan 8.150 nan 0.000 0.442 305 L N 0.055 121.231 121.223 -0.078 0.000 2.013 305 L HA -0.164 4.176 4.340 0.000 0.000 0.212 305 L C 2.457 179.281 176.870 -0.077 0.000 1.073 305 L CA 2.915 57.672 54.840 -0.139 0.000 0.753 305 L CB -1.147 40.725 42.059 -0.311 0.000 0.890 305 L HN 0.393 nan 8.230 nan 0.000 0.432 306 T N -1.036 113.507 114.554 -0.018 0.000 2.821 306 T HA -0.189 4.161 4.350 0.000 0.000 0.267 306 T C 1.776 176.486 174.700 0.018 0.000 1.046 306 T CA 1.493 63.606 62.100 0.023 0.000 1.139 306 T CB -0.189 68.737 68.868 0.096 0.000 0.871 306 T HN 0.431 nan 8.240 nan 0.000 0.454 307 E N 0.502 120.719 120.200 0.028 0.000 2.077 307 E HA -0.138 4.212 4.350 0.000 0.000 0.193 307 E C 2.457 179.060 176.600 0.005 0.000 0.989 307 E CA 0.950 57.365 56.400 0.025 0.000 0.800 307 E CB 0.025 29.745 29.700 0.035 0.000 0.746 307 E HN 0.235 nan 8.360 nan 0.000 0.452 308 R N -0.375 120.119 120.500 -0.009 0.000 2.075 308 R HA 0.041 4.381 4.340 0.000 0.000 0.226 308 R C 1.835 178.119 176.300 -0.026 0.000 1.114 308 R CA 0.907 56.997 56.100 -0.018 0.000 0.972 308 R CB 0.228 30.513 30.300 -0.025 0.000 0.869 308 R HN 0.154 nan 8.270 nan 0.000 0.437 309 L N -1.790 119.409 121.223 -0.039 0.000 2.749 309 L HA 0.319 4.659 4.340 0.000 0.000 0.242 309 L C 1.941 178.783 176.870 -0.046 0.000 1.103 309 L CA 0.282 55.094 54.840 -0.047 0.000 0.906 309 L CB 0.532 42.551 42.059 -0.067 0.000 1.228 309 L HN 0.320 nan 8.230 nan 0.000 0.517 310 G N 0.652 109.430 108.800 -0.037 0.000 2.479 310 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 310 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 310 G C 1.574 176.451 174.900 -0.039 0.000 1.115 310 G CA 0.534 45.611 45.100 -0.038 0.000 0.757 310 G HN 0.253 nan 8.290 nan 0.000 0.560 311 K N -0.001 120.382 120.400 -0.029 0.000 2.155 311 K HA -0.009 4.311 4.320 0.000 0.000 0.203 311 K C 1.973 178.550 176.600 -0.038 0.000 1.052 311 K CA 1.122 57.394 56.287 -0.025 0.000 0.948 311 K CB 0.047 32.539 32.500 -0.014 0.000 0.728 311 K HN 0.221 nan 8.250 nan 0.000 0.448 312 K N -0.423 119.947 120.400 -0.049 0.000 2.391 312 K HA 0.148 4.468 4.320 0.000 0.000 0.197 312 K C 0.066 176.607 176.600 -0.098 0.000 1.087 312 K CA 0.083 56.330 56.287 -0.067 0.000 1.012 312 K CB 1.142 33.612 32.500 -0.051 0.000 0.925 312 K HN -0.188 nan 8.250 nan 0.000 0.547 313 V N 1.782 121.644 119.914 -0.086 0.000 2.656 313 V HA 0.260 4.381 4.120 0.000 0.000 0.307 313 V C -0.762 175.289 176.094 -0.071 0.000 1.051 313 V CA -1.133 61.108 62.300 -0.099 0.000 0.893 313 V CB 1.844 33.616 31.823 -0.085 0.000 0.999 313 V HN 0.127 nan 8.190 nan 0.000 0.426 314 Q N 3.557 123.328 119.800 -0.049 0.000 2.332 314 Q HA 0.520 4.860 4.340 0.000 0.000 0.263 314 Q C -1.443 174.549 176.000 -0.013 0.000 0.979 314 Q CA -0.126 55.679 55.803 0.003 0.000 0.885 314 Q CB 0.819 29.631 28.738 0.124 0.000 1.218 314 Q HN 0.704 nan 8.270 nan 0.000 0.405 315 L N 4.931 126.152 121.223 -0.002 0.000 2.388 315 L HA 0.411 4.751 4.340 0.000 0.000 0.267 315 L C -1.180 175.780 176.870 0.151 0.000 0.995 315 L CA -0.912 53.963 54.840 0.058 0.000 0.864 315 L CB 1.729 43.826 42.059 0.063 0.000 1.216 315 L HN 0.444 nan 8.230 nan 0.000 0.430 316 V N 1.811 121.821 119.914 0.160 0.000 2.370 316 V HA 0.465 4.585 4.120 0.000 0.000 0.279 316 V C 0.841 177.062 176.094 0.212 0.000 1.029 316 V CA -0.536 61.860 62.300 0.161 0.000 0.870 316 V CB 1.446 33.328 31.823 0.098 0.000 0.984 316 V HN 0.789 nan 8.190 nan 0.000 0.451 317 G N 2.251 111.100 108.800 0.083 0.000 2.333 317 G HA2 0.366 4.326 3.960 0.000 0.000 0.290 317 G HA3 0.366 4.326 3.960 0.000 0.000 0.290 317 G C 0.087 175.020 174.900 0.055 0.000 1.150 317 G CA -0.063 44.920 45.100 -0.195 0.000 0.895 317 G HN 0.765 nan 8.290 nan 0.000 0.444 318 D N 1.201 121.630 120.400 0.049 0.000 2.999 318 D HA -0.043 4.597 4.640 0.000 0.000 0.273 318 D C 1.461 177.776 176.300 0.025 0.000 1.485 318 D CA 0.243 54.281 54.000 0.063 0.000 1.101 318 D CB 0.224 41.064 40.800 0.067 0.000 1.109 318 D HN 0.200 nan 8.370 nan 0.000 0.368 319 D N -0.238 120.177 120.400 0.025 0.000 2.264 319 D HA -0.104 4.536 4.640 0.000 0.000 0.208 319 D C 1.701 177.982 176.300 -0.031 0.000 0.966 319 D CA 0.290 54.291 54.000 0.002 0.000 0.864 319 D CB -0.278 40.537 40.800 0.026 0.000 0.933 319 D HN 0.212 nan 8.370 nan 0.000 0.499 320 F N 0.081 119.841 119.950 -0.316 0.000 2.234 320 F HA -0.123 4.404 4.527 0.000 0.000 0.299 320 F C 1.408 176.900 175.800 -0.514 0.000 1.087 320 F CA 1.069 58.682 58.000 -0.646 0.000 1.340 320 F CB 0.030 38.209 39.000 -1.368 0.000 1.031 320 F HN -0.176 nan 8.300 nan 0.000 0.500 321 F N -0.874 118.908 119.950 -0.280 0.000 2.740 321 F HA 0.199 4.727 4.527 0.000 0.000 0.304 321 F C 1.280 176.920 175.800 -0.267 0.000 1.098 321 F CA 0.387 58.214 58.000 -0.288 0.000 1.258 321 F CB -0.803 38.082 39.000 -0.191 0.000 1.061 321 F HN -0.212 nan 8.300 nan 0.000 0.598 322 V N -0.029 119.862 119.914 -0.039 0.000 5.176 322 V HA -0.374 3.746 4.120 0.000 0.000 0.252 322 V C 0.398 176.460 176.094 -0.053 0.000 0.665 322 V CA 0.691 62.945 62.300 -0.077 0.000 0.654 322 V CB -3.271 28.452 31.823 -0.167 0.000 0.440 322 V HN 0.560 nan 8.190 nan 0.000 0.806 323 T N -1.323 113.230 114.554 -0.002 0.000 3.897 323 T HA -0.269 4.081 4.350 0.000 0.000 0.353 323 T C 0.220 174.896 174.700 -0.039 0.000 0.758 323 T CA 1.549 63.637 62.100 -0.021 0.000 1.883 323 T CB -1.642 67.217 68.868 -0.016 0.000 1.849 323 T HN 1.506 nan 8.240 nan 0.000 0.791 324 N N 1.185 119.861 118.700 -0.041 0.000 2.476 324 N HA 0.281 5.021 4.740 0.000 0.000 0.257 324 N C 1.178 176.688 175.510 -0.000 0.000 0.970 324 N CA 0.115 53.161 53.050 -0.006 0.000 0.938 324 N CB 1.697 40.166 38.487 -0.031 0.000 1.144 324 N HN 0.319 nan 8.380 nan 0.000 0.500 325 T N 0.067 114.602 114.554 -0.033 0.000 2.929 325 T HA -0.089 4.261 4.350 0.000 0.000 0.271 325 T C 0.818 175.481 174.700 -0.062 0.000 1.085 325 T CA 0.980 63.030 62.100 -0.084 0.000 1.125 325 T CB 0.072 68.891 68.868 -0.080 0.000 0.874 325 T HN 0.354 nan 8.240 nan 0.000 0.494 326 D N 0.527 120.934 120.400 0.012 0.000 2.144 326 D HA -0.022 4.618 4.640 0.000 0.000 0.200 326 D C 1.698 177.981 176.300 -0.029 0.000 0.978 326 D CA 1.056 55.042 54.000 -0.023 0.000 0.833 326 D CB -0.344 40.444 40.800 -0.020 0.000 0.961 326 D HN 0.449 nan 8.370 nan 0.000 0.470 327 Y N 0.646 120.904 120.300 -0.071 0.000 2.220 327 Y HA -0.059 4.491 4.550 0.000 0.000 0.291 327 Y C 2.219 178.103 175.900 -0.027 0.000 1.129 327 Y CA 0.256 58.380 58.100 0.040 0.000 1.161 327 Y CB -0.655 37.864 38.460 0.098 0.000 0.997 327 Y HN -0.080 nan 8.280 nan 0.000 0.522 328 L N 0.318 121.410 121.223 -0.219 0.000 2.012 328 L HA -0.184 4.156 4.340 0.000 0.000 0.210 328 L C 2.386 179.028 176.870 -0.380 0.000 1.073 328 L CA 2.095 56.496 54.840 -0.732 0.000 0.748 328 L CB -1.191 40.429 42.059 -0.731 0.000 0.891 328 L HN 0.145 nan 8.230 nan 0.000 0.431 329 A N -0.320 122.363 122.820 -0.230 0.000 1.892 329 A HA -0.315 4.005 4.320 0.000 0.000 0.218 329 A C 2.538 180.065 177.584 -0.096 0.000 1.188 329 A CA 2.175 54.111 52.037 -0.167 0.000 0.631 329 A CB -0.727 18.193 19.000 -0.134 0.000 0.822 329 A HN 0.548 nan 8.150 nan 0.000 0.447 330 R N -0.678 119.785 120.500 -0.061 0.000 2.092 330 R HA -0.050 4.290 4.340 0.000 0.000 0.231 330 R C 2.212 178.650 176.300 0.230 0.000 1.119 330 R CA 1.562 57.644 56.100 -0.029 0.000 0.970 330 R CB -0.709 29.422 30.300 -0.282 0.000 0.864 330 R HN 0.438 nan 8.270 nan 0.000 0.440 331 G N 0.798 109.836 108.800 0.397 0.000 2.418 331 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 331 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 331 G C 1.434 176.559 174.900 0.375 0.000 1.158 331 G CA 0.940 46.381 45.100 0.568 0.000 0.771 331 G HN 0.284 nan 8.290 nan 0.000 0.545 332 I N 0.114 120.732 120.570 0.081 0.000 2.163 332 I HA -0.260 3.910 4.170 0.000 0.000 0.243 332 I C 2.905 179.083 176.117 0.101 0.000 1.085 332 I CA 1.573 62.863 61.300 -0.015 0.000 1.347 332 I CB -0.237 37.604 38.000 -0.265 0.000 1.044 332 I HN 0.224 nan 8.210 nan 0.000 0.408 333 Q N 0.317 120.158 119.800 0.068 0.000 2.119 333 Q HA -0.194 4.146 4.340 0.000 0.000 0.201 333 Q C 1.791 177.859 176.000 0.112 0.000 0.972 333 Q CA 1.227 57.067 55.803 0.061 0.000 0.847 333 Q CB 0.221 28.966 28.738 0.012 0.000 0.903 333 Q HN 0.401 nan 8.270 nan 0.000 0.433 334 E N -1.139 119.172 120.200 0.185 0.000 2.478 334 E HA 0.059 4.409 4.350 0.000 0.000 0.194 334 E C 0.678 177.428 176.600 0.249 0.000 1.045 334 E CA 0.732 57.266 56.400 0.224 0.000 0.868 334 E CB 0.634 30.531 29.700 0.328 0.000 0.885 334 E HN 0.492 nan 8.360 nan 0.000 0.505 335 G N 1.522 110.483 108.800 0.268 0.000 2.225 335 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 335 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 335 G C 0.171 175.246 174.900 0.292 0.000 1.060 335 G CA 0.297 45.552 45.100 0.259 0.000 0.833 335 G HN 0.448 nan 8.290 nan 0.000 0.498 336 A N -0.242 122.818 122.820 0.400 0.000 2.271 336 A HA 1.107 5.427 4.320 0.000 0.000 0.317 336 A C 0.922 178.759 177.584 0.423 0.000 1.245 336 A CA 1.145 53.417 52.037 0.392 0.000 0.857 336 A CB 0.977 20.247 19.000 0.451 0.000 1.175 336 A HN 2.607 nan 8.150 nan 0.000 0.512 337 A N 2.278 125.272 122.820 0.289 0.000 5.865 337 A HA -0.032 4.288 4.320 0.000 0.000 0.441 337 A C 0.233 177.696 177.584 -0.202 0.000 1.559 337 A CA 0.843 52.992 52.037 0.187 0.000 0.547 337 A CB -1.009 18.074 19.000 0.138 0.000 2.441 337 A HN 2.421 nan 8.150 nan 0.000 0.448 338 N N -1.172 117.283 118.700 -0.409 0.000 2.193 338 N HA 0.496 5.236 4.740 0.000 0.000 0.236 338 N C -0.413 174.730 175.510 -0.611 0.000 1.347 338 N CA 0.934 53.396 53.050 -0.981 0.000 0.812 338 N CB 0.794 39.000 38.487 -0.467 0.000 1.297 338 N HN 1.747 nan 8.380 nan 0.000 0.499 339 S N -0.152 115.437 115.700 -0.186 0.000 2.567 339 S HA 0.666 5.136 4.470 0.000 0.000 0.270 339 S C -2.146 172.620 174.600 0.276 0.000 1.152 339 S CA -0.842 57.390 58.200 0.053 0.000 0.835 339 S CB 0.985 64.169 63.200 -0.027 0.000 1.115 339 S HN 0.284 nan 8.310 nan 0.000 0.459 340 I N 3.015 123.708 120.570 0.206 0.000 2.569 340 I HA 0.571 4.741 4.170 0.000 0.000 0.290 340 I C -1.630 174.555 176.117 0.113 0.000 1.088 340 I CA -1.077 60.367 61.300 0.239 0.000 1.047 340 I CB 1.524 39.587 38.000 0.104 0.000 1.237 340 I HN 0.685 nan 8.210 nan 0.000 0.421 341 L N 8.369 129.668 121.223 0.126 0.000 2.313 341 L HA 0.375 4.715 4.340 0.000 0.000 0.282 341 L C -0.589 176.307 176.870 0.044 0.000 1.092 341 L CA 0.074 54.955 54.840 0.069 0.000 0.831 341 L CB 0.544 42.651 42.059 0.079 0.000 1.159 341 L HN 0.366 nan 8.230 nan 0.000 0.442 342 I N 5.770 126.344 120.570 0.007 0.000 2.291 342 I HA 0.214 4.384 4.170 0.000 0.000 0.290 342 I C 0.084 176.198 176.117 -0.005 0.000 1.050 342 I CA -0.304 60.987 61.300 -0.016 0.000 1.245 342 I CB 0.566 38.532 38.000 -0.056 0.000 1.405 342 I HN 0.555 nan 8.210 nan 0.000 0.478 343 K N 5.348 125.751 120.400 0.004 0.000 2.334 343 K HA 0.249 4.569 4.320 0.000 0.000 0.265 343 K C 1.350 177.951 176.600 0.002 0.000 1.039 343 K CA -0.357 55.936 56.287 0.009 0.000 0.920 343 K CB 1.955 34.463 32.500 0.014 0.000 1.160 343 K HN 0.477 nan 8.250 nan 0.000 0.451 344 V N 0.629 120.546 119.914 0.005 0.000 2.324 344 V HA -0.332 3.788 4.120 0.000 0.000 0.250 344 V C 1.692 177.788 176.094 0.004 0.000 1.060 344 V CA 2.025 64.333 62.300 0.012 0.000 1.042 344 V CB -0.603 31.233 31.823 0.023 0.000 0.650 344 V HN 0.853 nan 8.190 nan 0.000 0.450 345 N N 0.399 119.097 118.700 -0.003 0.000 2.467 345 N HA -0.145 4.595 4.740 0.000 0.000 0.184 345 N C 1.796 177.299 175.510 -0.013 0.000 1.106 345 N CA 1.355 54.399 53.050 -0.011 0.000 0.892 345 N CB -0.125 38.352 38.487 -0.017 0.000 0.969 345 N HN 0.731 nan 8.380 nan 0.000 0.454 346 Q N -0.511 119.283 119.800 -0.011 0.000 2.378 346 Q HA 0.116 4.456 4.340 0.000 0.000 0.205 346 Q C 1.213 177.204 176.000 -0.016 0.000 0.954 346 Q CA 0.529 56.323 55.803 -0.015 0.000 0.901 346 Q CB 0.165 28.895 28.738 -0.014 0.000 0.981 346 Q HN 0.349 nan 8.270 nan 0.000 0.483 347 I N -2.358 118.206 120.570 -0.011 0.000 3.565 347 I HA 0.274 4.445 4.170 0.000 0.000 0.287 347 I C 1.186 177.299 176.117 -0.007 0.000 1.193 347 I CA 1.470 62.766 61.300 -0.008 0.000 1.402 347 I CB 1.019 39.015 38.000 -0.006 0.000 1.284 347 I HN 0.204 nan 8.210 nan 0.000 0.454 348 G N 0.239 109.036 108.800 -0.005 0.000 2.218 348 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 348 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 348 G C 0.485 175.378 174.900 -0.013 0.000 0.994 348 G CA 0.306 45.399 45.100 -0.011 0.000 0.637 348 G HN 0.743 nan 8.290 nan 0.000 0.505 349 T N -1.790 112.761 114.554 -0.004 0.000 2.903 349 T HA 0.709 5.059 4.350 0.000 0.000 0.299 349 T C 1.308 176.020 174.700 0.021 0.000 1.093 349 T CA -0.248 61.847 62.100 -0.008 0.000 1.002 349 T CB 1.956 70.810 68.868 -0.023 0.000 1.127 349 T HN 0.181 nan 8.240 nan 0.000 0.488 350 L N 0.683 121.912 121.223 0.011 0.000 2.046 350 L HA -0.084 4.256 4.340 0.000 0.000 0.208 350 L C 2.977 179.878 176.870 0.052 0.000 1.077 350 L CA 1.592 56.460 54.840 0.048 0.000 0.747 350 L CB -1.012 41.015 42.059 -0.054 0.000 0.896 350 L HN 0.838 nan 8.230 nan 0.000 0.432 351 T N -0.496 114.040 114.554 -0.030 0.000 2.652 351 T HA -0.233 4.117 4.350 0.000 0.000 0.267 351 T C 1.725 176.456 174.700 0.053 0.000 1.039 351 T CA 1.695 63.780 62.100 -0.024 0.000 1.153 351 T CB -0.221 68.616 68.868 -0.052 0.000 0.863 351 T HN 0.413 nan 8.240 nan 0.000 0.428 352 E N 0.329 120.550 120.200 0.037 0.000 2.150 352 E HA -0.085 4.266 4.350 0.000 0.000 0.193 352 E C 2.452 179.085 176.600 0.056 0.000 0.985 352 E CA 1.204 57.624 56.400 0.033 0.000 0.814 352 E CB -0.224 29.483 29.700 0.011 0.000 0.752 352 E HN 0.387 nan 8.360 nan 0.000 0.466 353 T N 0.734 115.348 114.554 0.100 0.000 2.684 353 T HA -0.157 4.193 4.350 0.000 0.000 0.267 353 T C 1.418 176.171 174.700 0.088 0.000 1.036 353 T CA 1.158 63.317 62.100 0.098 0.000 1.148 353 T CB -0.312 68.649 68.868 0.155 0.000 0.863 353 T HN 0.086 nan 8.240 nan 0.000 0.436 354 F N 1.511 121.433 119.950 -0.046 0.000 2.186 354 F HA 0.045 4.572 4.527 0.000 0.000 0.299 354 F C 2.426 178.193 175.800 -0.055 0.000 1.090 354 F CA 0.580 58.550 58.000 -0.050 0.000 1.307 354 F CB -0.515 38.453 39.000 -0.054 0.000 1.019 354 F HN 0.251 nan 8.300 nan 0.000 0.489 355 E N -0.050 120.217 120.200 0.112 0.000 2.077 355 E HA -0.216 4.134 4.350 0.000 0.000 0.193 355 E C 2.426 179.008 176.600 -0.029 0.000 0.989 355 E CA 1.093 57.508 56.400 0.026 0.000 0.800 355 E CB -0.346 29.361 29.700 0.011 0.000 0.746 355 E HN 0.361 nan 8.360 nan 0.000 0.452 356 A N 1.216 124.011 122.820 -0.040 0.000 1.902 356 A HA -0.178 4.143 4.320 0.000 0.000 0.217 356 A C 2.180 179.698 177.584 -0.110 0.000 1.181 356 A CA 1.101 53.085 52.037 -0.087 0.000 0.623 356 A CB -0.594 18.358 19.000 -0.081 0.000 0.818 356 A HN 0.138 nan 8.150 nan 0.000 0.443 357 I N -0.701 119.796 120.570 -0.121 0.000 2.208 357 I HA -0.274 3.896 4.170 0.000 0.000 0.245 357 I C 2.595 178.650 176.117 -0.103 0.000 1.097 357 I CA 1.921 63.135 61.300 -0.143 0.000 1.363 357 I CB -0.308 37.535 38.000 -0.262 0.000 1.051 357 I HN 0.536 nan 8.210 nan 0.000 0.413 358 E N 0.985 121.133 120.200 -0.086 0.000 2.072 358 E HA -0.270 4.081 4.350 0.000 0.000 0.191 358 E C 2.345 178.901 176.600 -0.073 0.000 0.985 358 E CA 1.114 57.475 56.400 -0.064 0.000 0.801 358 E CB -0.058 29.621 29.700 -0.034 0.000 0.750 358 E HN 0.376 nan 8.360 nan 0.000 0.452 359 M N 0.373 119.918 119.600 -0.092 0.000 2.108 359 M HA -0.207 4.273 4.480 0.000 0.000 0.261 359 M C 2.207 178.411 176.300 -0.160 0.000 1.066 359 M CA 1.985 57.209 55.300 -0.126 0.000 1.107 359 M CB -0.134 32.376 32.600 -0.150 0.000 1.356 359 M HN 0.217 nan 8.290 nan 0.000 0.406 360 A N 0.643 123.373 122.820 -0.151 0.000 1.858 360 A HA -0.210 4.110 4.320 0.000 0.000 0.216 360 A C 2.090 179.690 177.584 0.027 0.000 1.190 360 A CA 2.080 54.048 52.037 -0.115 0.000 0.617 360 A CB -0.713 18.261 19.000 -0.045 0.000 0.827 360 A HN 0.587 nan 8.150 nan 0.000 0.443 361 K N -0.398 120.024 120.400 0.037 0.000 2.009 361 K HA -0.200 4.120 4.320 0.000 0.000 0.210 361 K C 1.920 178.534 176.600 0.024 0.000 1.049 361 K CA 1.820 58.147 56.287 0.066 0.000 0.929 361 K CB -0.277 32.196 32.500 -0.045 0.000 0.714 361 K HN 0.623 nan 8.250 nan 0.000 0.440 362 E N -0.052 120.131 120.200 -0.028 0.000 2.267 362 E HA -0.158 4.192 4.350 0.000 0.000 0.197 362 E C 1.484 178.077 176.600 -0.012 0.000 0.998 362 E CA 0.856 57.235 56.400 -0.035 0.000 0.830 362 E CB 0.016 29.684 29.700 -0.053 0.000 0.751 362 E HN 0.321 nan 8.360 nan 0.000 0.491 363 A N -0.052 122.762 122.820 -0.011 0.000 2.275 363 A HA 0.333 4.653 4.320 0.000 0.000 0.212 363 A C 1.626 179.348 177.584 0.229 0.000 1.201 363 A CA 0.603 52.650 52.037 0.017 0.000 0.843 363 A CB 0.013 18.865 19.000 -0.246 0.000 0.873 363 A HN 0.283 nan 8.150 nan 0.000 0.492 364 G N -1.925 107.033 108.800 0.263 0.000 2.136 364 G HA2 -0.269 3.691 3.960 0.000 0.000 0.242 364 G HA3 -0.269 3.691 3.960 0.000 0.000 0.242 364 G C -0.201 174.961 174.900 0.437 0.000 0.989 364 G CA 0.370 45.689 45.100 0.366 0.000 0.682 364 G HN 0.356 nan 8.290 nan 0.000 0.522 365 Y N 1.393 121.770 120.300 0.129 0.000 2.352 365 Y HA 0.593 5.143 4.550 0.000 0.000 0.326 365 Y C 1.369 177.246 175.900 -0.039 0.000 1.166 365 Y CA -0.648 57.461 58.100 0.015 0.000 1.182 365 Y CB 1.233 39.692 38.460 -0.002 0.000 1.216 365 Y HN 0.292 nan 8.280 nan 0.000 0.474 366 T N -0.489 113.979 114.554 -0.144 0.000 2.913 366 T HA 0.779 5.129 4.350 0.000 0.000 0.287 366 T C -0.300 174.359 174.700 -0.068 0.000 1.008 366 T CA -0.831 61.100 62.100 -0.281 0.000 1.067 366 T CB 1.295 69.846 68.868 -0.529 0.000 0.996 366 T HN 0.771 nan 8.240 nan 0.000 0.513 367 A N 2.052 124.835 122.820 -0.063 0.000 2.310 367 A HA 0.629 4.949 4.320 0.000 0.000 0.304 367 A C -0.485 177.044 177.584 -0.090 0.000 1.231 367 A CA -0.820 51.184 52.037 -0.054 0.000 0.799 367 A CB 0.835 19.798 19.000 -0.062 0.000 1.162 367 A HN 0.805 nan 8.150 nan 0.000 0.486 368 V N 4.296 124.167 119.914 -0.071 0.000 2.311 368 V HA 0.200 4.320 4.120 0.000 0.000 0.275 368 V C 0.216 176.277 176.094 -0.056 0.000 1.022 368 V CA -0.542 61.711 62.300 -0.078 0.000 0.830 368 V CB 1.057 32.843 31.823 -0.061 0.000 1.012 368 V HN 0.626 nan 8.190 nan 0.000 0.452 369 V N 4.196 124.064 119.914 -0.076 0.000 2.585 369 V HA 0.307 4.427 4.120 0.000 0.000 0.296 369 V C 0.618 176.685 176.094 -0.046 0.000 1.035 369 V CA 0.502 62.761 62.300 -0.067 0.000 1.084 369 V CB 1.268 33.035 31.823 -0.092 0.000 0.953 369 V HN 0.864 nan 8.190 nan 0.000 0.483 370 S N 2.836 118.531 115.700 -0.008 0.000 2.542 370 S HA 0.534 5.004 4.470 0.000 0.000 0.293 370 S C -0.362 174.306 174.600 0.112 0.000 1.089 370 S CA -0.860 57.369 58.200 0.047 0.000 0.961 370 S CB 0.988 64.246 63.200 0.096 0.000 1.062 370 S HN 1.004 nan 8.310 nan 0.000 0.483 371 H N 1.967 121.014 119.070 -0.039 0.000 2.639 371 H HA 0.650 5.206 4.556 0.000 0.000 0.373 371 H C -0.055 175.259 175.328 -0.022 0.000 1.372 371 H CA -1.039 54.983 56.048 -0.043 0.000 1.448 371 H CB 0.457 30.183 29.762 -0.060 0.000 1.544 371 H HN 0.297 nan 8.280 nan 0.000 0.615 372 R N -0.064 120.380 120.500 -0.093 0.000 2.902 372 R HA 0.119 4.459 4.340 0.000 0.000 0.258 372 R C 1.266 177.378 176.300 -0.314 0.000 1.071 372 R CA -0.276 55.714 56.100 -0.183 0.000 1.024 372 R CB 1.399 31.649 30.300 -0.082 0.000 1.184 372 R HN 0.934 nan 8.270 nan 0.000 0.492 373 S N -0.378 115.178 115.700 -0.241 0.000 2.370 373 S HA -0.071 4.399 4.470 0.000 0.000 0.226 373 S C 1.090 175.601 174.600 -0.148 0.000 1.033 373 S CA 0.886 58.956 58.200 -0.216 0.000 1.011 373 S CB -0.260 62.849 63.200 -0.151 0.000 0.852 373 S HN 0.699 nan 8.310 nan 0.000 0.457 374 G N 1.961 110.697 108.800 -0.107 0.000 2.404 374 G HA2 0.535 4.495 3.960 0.000 0.000 0.316 374 G HA3 0.535 4.495 3.960 0.000 0.000 0.316 374 G C -0.439 174.420 174.900 -0.069 0.000 1.074 374 G CA -0.454 44.601 45.100 -0.076 0.000 0.989 374 G HN 0.164 nan 8.290 nan 0.000 0.430 375 E N 0.406 120.571 120.200 -0.058 0.000 2.303 375 E HA 0.683 5.033 4.350 0.000 0.000 0.254 375 E C 0.450 177.031 176.600 -0.031 0.000 0.979 375 E CA -0.377 55.998 56.400 -0.040 0.000 0.843 375 E CB 2.080 31.763 29.700 -0.028 0.000 1.245 375 E HN 0.584 nan 8.360 nan 0.000 0.413 376 T N -2.895 111.645 114.554 -0.024 0.000 2.716 376 T HA 0.223 4.573 4.350 0.000 0.000 0.286 376 T C 0.735 175.427 174.700 -0.013 0.000 1.052 376 T CA -0.674 61.415 62.100 -0.018 0.000 1.024 376 T CB 0.914 69.771 68.868 -0.019 0.000 1.349 376 T HN 0.391 nan 8.240 nan 0.000 0.525 377 E N 0.226 120.423 120.200 -0.005 0.000 2.478 377 E HA -0.022 4.328 4.350 0.000 0.000 0.198 377 E C 0.130 176.729 176.600 -0.002 0.000 1.046 377 E CA 0.191 56.591 56.400 0.000 0.000 0.870 377 E CB -0.569 29.138 29.700 0.011 0.000 0.818 377 E HN 0.770 nan 8.360 nan 0.000 0.527 378 D N 1.396 121.792 120.400 -0.007 0.000 2.399 378 D HA 0.005 4.645 4.640 0.000 0.000 0.241 378 D C 0.282 176.572 176.300 -0.016 0.000 1.133 378 D CA 0.399 54.394 54.000 -0.008 0.000 0.890 378 D CB 0.843 41.635 40.800 -0.013 0.000 1.201 378 D HN 0.018 nan 8.370 nan 0.000 0.432 379 S N 0.607 116.299 115.700 -0.013 0.000 2.855 379 S HA 0.090 4.560 4.470 0.000 0.000 0.249 379 S C 1.242 175.834 174.600 -0.014 0.000 1.033 379 S CA -0.547 57.638 58.200 -0.025 0.000 1.038 379 S CB 0.319 63.505 63.200 -0.024 0.000 0.960 379 S HN 0.457 nan 8.310 nan 0.000 0.548 380 T N 3.604 118.157 114.554 -0.001 0.000 2.737 380 T HA -0.120 4.230 4.350 0.000 0.000 0.269 380 T C 1.779 176.492 174.700 0.022 0.000 1.040 380 T CA 1.952 64.065 62.100 0.021 0.000 1.142 380 T CB -0.721 68.160 68.868 0.022 0.000 0.861 380 T HN 0.802 nan 8.240 nan 0.000 0.456 381 I N 0.318 120.885 120.570 -0.005 0.000 2.454 381 I HA -0.044 4.126 4.170 0.000 0.000 0.254 381 I C 2.660 178.748 176.117 -0.048 0.000 1.156 381 I CA 1.265 62.551 61.300 -0.022 0.000 1.433 381 I CB -0.691 37.287 38.000 -0.036 0.000 1.082 381 I HN 0.121 nan 8.210 nan 0.000 0.432 382 A N 1.909 124.690 122.820 -0.064 0.000 1.883 382 A HA -0.261 4.059 4.320 0.000 0.000 0.217 382 A C 1.820 179.369 177.584 -0.059 0.000 1.186 382 A CA 2.459 54.438 52.037 -0.096 0.000 0.624 382 A CB -1.058 17.875 19.000 -0.112 0.000 0.822 382 A HN 0.544 nan 8.150 nan 0.000 0.444 383 D N -0.265 120.145 120.400 0.017 0.000 2.144 383 D HA -0.092 4.548 4.640 0.000 0.000 0.199 383 D C 1.723 178.093 176.300 0.118 0.000 0.984 383 D CA 1.198 55.264 54.000 0.109 0.000 0.834 383 D CB -0.211 40.691 40.800 0.169 0.000 0.955 383 D HN 0.527 nan 8.370 nan 0.000 0.465 384 I N 0.838 121.459 120.570 0.085 0.000 2.226 384 I HA -0.261 3.909 4.170 0.000 0.000 0.245 384 I C 2.424 178.498 176.117 -0.072 0.000 1.100 384 I CA 0.912 62.248 61.300 0.060 0.000 1.374 384 I CB -0.265 37.748 38.000 0.022 0.000 1.057 384 I HN 0.004 nan 8.210 nan 0.000 0.413 385 A N 0.293 123.061 122.820 -0.086 0.000 1.933 385 A HA -0.143 4.177 4.320 0.000 0.000 0.218 385 A C 2.400 179.917 177.584 -0.112 0.000 1.175 385 A CA 1.807 53.772 52.037 -0.120 0.000 0.628 385 A CB -0.808 18.118 19.000 -0.122 0.000 0.814 385 A HN 0.264 nan 8.150 nan 0.000 0.444 386 V N -0.535 119.322 119.914 -0.095 0.000 2.446 386 V HA -0.100 4.020 4.120 0.000 0.000 0.244 386 V C 3.004 179.078 176.094 -0.034 0.000 1.039 386 V CA 1.434 63.666 62.300 -0.114 0.000 1.045 386 V CB -1.098 30.581 31.823 -0.239 0.000 0.681 386 V HN 0.589 nan 8.190 nan 0.000 0.459 387 A N 0.936 123.794 122.820 0.063 0.000 1.948 387 A HA -0.254 4.066 4.320 0.000 0.000 0.220 387 A C 2.258 179.878 177.584 0.059 0.000 1.177 387 A CA 2.637 54.760 52.037 0.143 0.000 0.636 387 A CB -0.793 18.380 19.000 0.289 0.000 0.815 387 A HN 0.645 nan 8.150 nan 0.000 0.449 388 T N -4.514 110.007 114.554 -0.054 0.000 3.069 388 T HA 0.159 4.509 4.350 0.000 0.000 0.252 388 T C 0.413 175.046 174.700 -0.110 0.000 1.053 388 T CA 0.255 62.283 62.100 -0.120 0.000 0.964 388 T CB -0.246 68.444 68.868 -0.298 0.000 1.005 388 T HN 0.406 nan 8.240 nan 0.000 0.532 389 N N 1.065 119.709 118.700 -0.095 0.000 2.727 389 N HA -0.198 4.542 4.740 0.000 0.000 0.249 389 N C 1.052 176.512 175.510 -0.084 0.000 1.048 389 N CA 0.746 53.740 53.050 -0.094 0.000 0.714 389 N CB -1.376 37.051 38.487 -0.100 0.000 0.959 389 N HN 0.723 nan 8.380 nan 0.000 0.544 390 A N -0.181 122.581 122.820 -0.096 0.000 1.930 390 A HA 0.276 4.596 4.320 0.000 0.000 0.217 390 A C 2.071 179.620 177.584 -0.058 0.000 1.175 390 A CA 2.301 54.294 52.037 -0.075 0.000 0.627 390 A CB -0.297 18.631 19.000 -0.120 0.000 0.815 390 A HN 1.367 nan 8.150 nan 0.000 0.443 391 G N -2.614 106.126 108.800 -0.100 0.000 2.194 391 G HA2 -0.196 3.764 3.960 0.000 0.000 0.236 391 G HA3 -0.196 3.764 3.960 0.000 0.000 0.236 391 G C 0.039 174.818 174.900 -0.200 0.000 0.987 391 G CA 0.418 45.435 45.100 -0.138 0.000 0.635 391 G HN 0.722 nan 8.290 nan 0.000 0.520 392 Q N -0.894 118.800 119.800 -0.177 0.000 2.482 392 Q HA 0.775 5.115 4.340 0.000 0.000 0.286 392 Q C -1.218 174.723 176.000 -0.099 0.000 1.007 392 Q CA -0.694 55.011 55.803 -0.163 0.000 0.801 392 Q CB 2.959 31.534 28.738 -0.271 0.000 1.455 392 Q HN 0.460 nan 8.270 nan 0.000 0.398 393 I N 0.427 120.969 120.570 -0.047 0.000 2.913 393 I HA 0.472 4.642 4.170 0.000 0.000 0.302 393 I C -1.975 174.121 176.117 -0.035 0.000 1.246 393 I CA -0.554 60.718 61.300 -0.048 0.000 1.010 393 I CB 2.174 40.147 38.000 -0.044 0.000 1.259 393 I HN 0.506 nan 8.210 nan 0.000 0.434 394 K N 4.021 124.363 120.400 -0.097 0.000 2.621 394 K HA 0.374 4.694 4.320 0.000 0.000 0.233 394 K C -0.911 175.412 176.600 -0.461 0.000 0.972 394 K CA -0.220 55.966 56.287 -0.168 0.000 0.988 394 K CB 1.370 33.818 32.500 -0.086 0.000 1.187 394 K HN 0.638 nan 8.250 nan 0.000 0.471 395 T N 1.866 116.101 114.554 -0.532 0.000 3.541 395 T HA 0.392 4.742 4.350 0.000 0.000 0.309 395 T C -0.063 174.305 174.700 -0.553 0.000 0.973 395 T CA 0.426 62.086 62.100 -0.735 0.000 0.993 395 T CB 0.065 68.661 68.868 -0.454 0.000 1.206 395 T HN 0.933 nan 8.240 nan 0.000 0.489 396 G N 0.755 109.315 108.800 -0.401 0.000 2.434 396 G HA2 0.109 4.069 3.960 0.000 0.000 0.671 396 G HA3 0.109 4.069 3.960 0.000 0.000 0.671 396 G C -0.227 174.741 174.900 0.114 0.000 1.280 396 G CA -0.210 44.900 45.100 0.017 0.000 0.975 396 G HN 0.454 nan 8.290 nan 0.000 0.510 397 S N -1.805 113.928 115.700 0.054 0.000 2.596 397 S HA 0.593 5.063 4.470 0.000 0.000 0.262 397 S C 1.152 175.636 174.600 -0.192 0.000 1.218 397 S CA -0.288 57.861 58.200 -0.086 0.000 0.998 397 S CB 0.316 63.418 63.200 -0.164 0.000 1.060 397 S HN 0.829 nan 8.310 nan 0.000 0.552 398 L N 2.008 122.801 121.223 -0.716 0.000 2.872 398 L HA 0.348 4.688 4.340 0.000 0.000 0.245 398 L C 0.368 176.771 176.870 -0.778 0.000 1.211 398 L CA 0.229 54.620 54.840 -0.749 0.000 1.013 398 L CB -1.112 40.423 42.059 -0.875 0.000 1.326 398 L HN 0.679 nan 8.230 nan 0.000 0.525 399 S N -0.415 114.945 115.700 -0.565 0.000 2.627 399 S HA 0.817 5.287 4.470 0.000 0.000 0.283 399 S C -0.517 174.034 174.600 -0.082 0.000 1.127 399 S CA -0.773 57.304 58.200 -0.206 0.000 0.863 399 S CB 2.904 66.081 63.200 -0.039 0.000 1.121 399 S HN 0.290 nan 8.310 nan 0.000 0.479 400 R N -0.144 120.351 120.500 -0.008 0.000 1.124 400 R HA -0.093 4.247 4.340 0.000 0.000 0.425 400 R C 0.239 176.544 176.300 0.008 0.000 1.336 400 R CA 0.515 56.620 56.100 0.008 0.000 0.984 400 R CB -1.851 28.450 30.300 0.001 0.000 3.079 400 R HN 0.891 nan 8.270 nan 0.000 0.509 401 T N 1.527 116.092 114.554 0.018 0.000 2.881 401 T HA -0.154 4.196 4.350 0.000 0.000 0.270 401 T C 1.434 176.133 174.700 -0.001 0.000 1.068 401 T CA 1.680 63.790 62.100 0.017 0.000 1.131 401 T CB -0.219 68.664 68.868 0.025 0.000 0.871 401 T HN 0.698 nan 8.240 nan 0.000 0.479 402 D N 1.354 121.751 120.400 -0.005 0.000 2.228 402 D HA -0.182 4.458 4.640 0.000 0.000 0.203 402 D C 1.982 178.261 176.300 -0.034 0.000 0.988 402 D CA 0.906 54.896 54.000 -0.015 0.000 0.864 402 D CB -0.081 40.712 40.800 -0.012 0.000 0.928 402 D HN 0.327 nan 8.370 nan 0.000 0.469 403 R N 0.063 120.537 120.500 -0.043 0.000 2.087 403 R HA 0.157 4.497 4.340 0.000 0.000 0.213 403 R C 2.549 178.730 176.300 -0.199 0.000 1.137 403 R CA -0.116 55.913 56.100 -0.118 0.000 1.022 403 R CB -0.738 29.536 30.300 -0.044 0.000 0.920 403 R HN 0.197 nan 8.270 nan 0.000 0.451 404 I N 1.961 122.518 120.570 -0.022 0.000 2.361 404 I HA -0.144 4.026 4.170 0.000 0.000 0.251 404 I C 2.376 178.518 176.117 0.042 0.000 1.133 404 I CA 1.258 62.616 61.300 0.096 0.000 1.413 404 I CB -1.442 36.621 38.000 0.106 0.000 1.073 404 I HN 0.042 nan 8.210 nan 0.000 0.424 405 A N 0.957 123.770 122.820 -0.010 0.000 1.948 405 A HA -0.260 4.060 4.320 0.000 0.000 0.220 405 A C 2.306 179.865 177.584 -0.042 0.000 1.177 405 A CA 1.910 53.941 52.037 -0.010 0.000 0.636 405 A CB -0.453 18.538 19.000 -0.015 0.000 0.815 405 A HN 0.266 nan 8.150 nan 0.000 0.449 406 K N -1.074 119.242 120.400 -0.140 0.000 2.025 406 K HA -0.058 4.262 4.320 0.000 0.000 0.207 406 K C 1.701 178.217 176.600 -0.140 0.000 1.049 406 K CA 1.533 57.701 56.287 -0.198 0.000 0.933 406 K CB -0.588 31.716 32.500 -0.325 0.000 0.714 406 K HN 0.578 nan 8.250 nan 0.000 0.438 407 Y N 1.434 121.752 120.300 0.029 0.000 2.181 407 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 407 Y C 1.885 177.862 175.900 0.128 0.000 1.146 407 Y CA 0.914 59.095 58.100 0.135 0.000 1.164 407 Y CB -0.716 37.851 38.460 0.178 0.000 0.982 407 Y HN 0.123 nan 8.280 nan 0.000 0.515 408 N N 0.001 118.830 118.700 0.215 0.000 2.120 408 N HA -0.182 4.558 4.740 0.000 0.000 0.188 408 N C 1.912 177.471 175.510 0.082 0.000 1.024 408 N CA 1.358 54.491 53.050 0.139 0.000 0.852 408 N CB -0.531 38.013 38.487 0.095 0.000 1.003 408 N HN 0.341 nan 8.380 nan 0.000 0.424 409 Q N 0.990 120.811 119.800 0.036 0.000 2.084 409 Q HA 0.034 4.374 4.340 0.000 0.000 0.202 409 Q C 2.041 178.011 176.000 -0.050 0.000 0.978 409 Q CA 1.152 56.956 55.803 0.002 0.000 0.844 409 Q CB -0.437 28.292 28.738 -0.014 0.000 0.898 409 Q HN 0.377 nan 8.270 nan 0.000 0.426 410 L N -0.336 120.808 121.223 -0.131 0.000 2.079 410 L HA -0.218 4.122 4.340 0.000 0.000 0.210 410 L C 2.317 179.078 176.870 -0.181 0.000 1.081 410 L CA 1.028 55.655 54.840 -0.355 0.000 0.752 410 L CB -0.511 41.004 42.059 -0.907 0.000 0.896 410 L HN 0.300 nan 8.230 nan 0.000 0.433 411 L N -0.804 120.459 121.223 0.067 0.000 2.046 411 L HA -0.207 4.133 4.340 0.000 0.000 0.208 411 L C 2.854 179.764 176.870 0.066 0.000 1.077 411 L CA 1.284 56.213 54.840 0.148 0.000 0.747 411 L CB -0.535 41.625 42.059 0.168 0.000 0.896 411 L HN 0.218 nan 8.230 nan 0.000 0.432 412 R N 0.118 120.645 120.500 0.044 0.000 2.073 412 R HA -0.136 4.204 4.340 0.000 0.000 0.234 412 R C 2.286 178.602 176.300 0.028 0.000 1.134 412 R CA 1.413 57.540 56.100 0.044 0.000 0.952 412 R CB -0.468 29.864 30.300 0.055 0.000 0.850 412 R HN 0.334 nan 8.270 nan 0.000 0.433 413 I N 0.690 121.241 120.570 -0.031 0.000 2.179 413 I HA -0.258 3.912 4.170 0.000 0.000 0.242 413 I C 2.616 178.653 176.117 -0.133 0.000 1.088 413 I CA 1.298 62.517 61.300 -0.136 0.000 1.357 413 I CB -0.295 37.499 38.000 -0.343 0.000 1.051 413 I HN 0.265 nan 8.210 nan 0.000 0.409 414 E N 0.874 121.020 120.200 -0.090 0.000 2.085 414 E HA -0.322 4.028 4.350 0.000 0.000 0.194 414 E C 1.782 178.388 176.600 0.009 0.000 0.994 414 E CA 1.886 58.269 56.400 -0.029 0.000 0.801 414 E CB 0.002 29.727 29.700 0.043 0.000 0.743 414 E HN 0.353 nan 8.360 nan 0.000 0.453 415 D N 0.061 120.477 120.400 0.027 0.000 2.097 415 D HA -0.210 4.430 4.640 0.000 0.000 0.195 415 D C 1.964 178.292 176.300 0.046 0.000 0.989 415 D CA 1.278 55.301 54.000 0.039 0.000 0.827 415 D CB -0.143 40.684 40.800 0.045 0.000 0.966 415 D HN 0.206 nan 8.370 nan 0.000 0.456 416 Q N -0.514 119.320 119.800 0.057 0.000 2.084 416 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 416 Q C 2.369 178.423 176.000 0.091 0.000 0.978 416 Q CA 0.909 56.766 55.803 0.090 0.000 0.844 416 Q CB -0.079 28.753 28.738 0.156 0.000 0.898 416 Q HN 0.346 nan 8.270 nan 0.000 0.426 417 L N -0.377 120.883 121.223 0.061 0.000 2.275 417 L HA -0.041 4.299 4.340 0.000 0.000 0.215 417 L C 1.545 178.446 176.870 0.050 0.000 1.119 417 L CA 0.529 55.403 54.840 0.056 0.000 0.790 417 L CB -0.785 41.273 42.059 -0.002 0.000 0.919 417 L HN 0.541 nan 8.230 nan 0.000 0.443 418 G N 0.345 109.171 108.800 0.043 0.000 2.583 418 G HA2 -0.363 3.597 3.960 0.000 0.000 0.292 418 G HA3 -0.363 3.597 3.960 0.000 0.000 0.292 418 G C 0.727 175.650 174.900 0.038 0.000 1.203 418 G CA 0.387 45.511 45.100 0.041 0.000 0.987 418 G HN 0.266 nan 8.290 nan 0.000 0.554 419 E N 0.257 120.480 120.200 0.039 0.000 2.347 419 E HA 0.046 4.396 4.350 0.000 0.000 0.196 419 E C 2.758 179.381 176.600 0.039 0.000 1.008 419 E CA 1.014 57.436 56.400 0.037 0.000 0.852 419 E CB -0.167 29.555 29.700 0.036 0.000 0.783 419 E HN 0.355 nan 8.360 nan 0.000 0.505 420 V N 1.476 121.415 119.914 0.042 0.000 2.809 420 V HA -0.058 4.062 4.120 0.000 0.000 0.256 420 V C 1.225 177.336 176.094 0.028 0.000 1.080 420 V CA 0.724 63.048 62.300 0.041 0.000 1.102 420 V CB -0.634 31.222 31.823 0.055 0.000 0.705 420 V HN 0.130 nan 8.190 nan 0.000 0.475 421 A N 0.814 123.649 122.820 0.025 0.000 2.540 421 A HA 0.219 4.540 4.320 0.000 0.000 0.239 421 A C 0.181 177.788 177.584 0.038 0.000 1.061 421 A CA 0.281 52.329 52.037 0.018 0.000 0.758 421 A CB -0.102 18.912 19.000 0.023 0.000 0.991 421 A HN 0.592 nan 8.150 nan 0.000 0.502 422 E N 0.474 120.698 120.200 0.038 0.000 2.224 422 E HA 0.314 4.664 4.350 0.000 0.000 0.265 422 E C -1.868 174.795 176.600 0.104 0.000 0.878 422 E CA -0.379 56.056 56.400 0.059 0.000 0.759 422 E CB 1.984 31.696 29.700 0.021 0.000 1.164 422 E HN 0.621 nan 8.360 nan 0.000 0.414 423 Y N 2.952 123.260 120.300 0.014 0.000 2.369 423 Y HA 0.269 4.819 4.550 0.000 0.000 0.337 423 Y C 0.530 176.443 175.900 0.022 0.000 0.961 423 Y CA -0.415 57.701 58.100 0.027 0.000 1.186 423 Y CB 0.608 39.090 38.460 0.037 0.000 1.139 423 Y HN 0.467 nan 8.280 nan 0.000 0.494 424 R N 3.638 123.933 120.500 -0.342 0.000 2.280 424 R HA 0.185 4.525 4.340 0.000 0.000 0.195 424 R C 1.540 177.682 176.300 -0.262 0.000 0.935 424 R CA 0.504 56.477 56.100 -0.212 0.000 1.033 424 R CB 0.080 30.301 30.300 -0.132 0.000 0.964 424 R HN 1.066 nan 8.270 nan 0.000 0.489 425 G N 1.762 110.200 108.800 -0.603 0.000 2.634 425 G HA2 -0.394 3.566 3.960 0.000 0.000 0.318 425 G HA3 -0.394 3.566 3.960 0.000 0.000 0.318 425 G C 0.587 175.462 174.900 -0.041 0.000 1.207 425 G CA 0.406 45.315 45.100 -0.319 0.000 0.987 425 G HN 0.197 nan 8.290 nan 0.000 0.547 426 L N 1.645 122.875 121.223 0.012 0.000 2.201 426 L HA 0.169 4.509 4.340 0.000 0.000 0.212 426 L C 2.717 179.654 176.870 0.112 0.000 1.105 426 L CA 2.614 57.468 54.840 0.025 0.000 0.775 426 L CB -0.503 41.495 42.059 -0.101 0.000 0.913 426 L HN 0.604 nan 8.230 nan 0.000 0.440 427 K N -1.475 118.951 120.400 0.045 0.000 2.442 427 K HA -0.018 4.302 4.320 0.000 0.000 0.198 427 K C 1.953 178.586 176.600 0.056 0.000 1.042 427 K CA 0.758 57.074 56.287 0.047 0.000 0.958 427 K CB -0.047 32.463 32.500 0.016 0.000 0.766 427 K HN 0.199 nan 8.250 nan 0.000 0.474 428 S N 0.552 116.259 115.700 0.011 0.000 2.481 428 S HA -0.003 4.467 4.470 0.000 0.000 0.231 428 S C 0.407 174.859 174.600 -0.245 0.000 0.996 428 S CA 0.610 58.749 58.200 -0.101 0.000 0.942 428 S CB -0.065 62.984 63.200 -0.252 0.000 0.768 428 S HN 0.176 nan 8.310 nan 0.000 0.520 429 F N 2.464 122.323 119.950 -0.153 0.000 2.669 429 F HA 0.192 4.719 4.527 0.000 0.000 0.353 429 F C 1.102 176.798 175.800 -0.174 0.000 1.192 429 F CA -1.091 56.769 58.000 -0.233 0.000 1.317 429 F CB -0.949 37.918 39.000 -0.221 0.000 1.652 429 F HN 0.311 nan 8.300 nan 0.000 0.608 430 Y N -0.721 119.573 120.300 -0.010 0.000 2.497 430 Y HA -0.166 4.384 4.550 0.000 0.000 0.292 430 Y C 1.754 177.657 175.900 0.005 0.000 1.137 430 Y CA 0.697 58.792 58.100 -0.007 0.000 1.285 430 Y CB -1.179 37.260 38.460 -0.035 0.000 0.991 430 Y HN 0.275 nan 8.280 nan 0.000 0.556 431 N N 1.313 119.885 118.700 -0.213 0.000 2.459 431 N HA -0.052 4.689 4.740 0.000 0.000 0.181 431 N C 0.012 175.501 175.510 -0.035 0.000 1.046 431 N CA 0.606 53.587 53.050 -0.115 0.000 0.904 431 N CB -0.377 37.962 38.487 -0.248 0.000 0.964 431 N HN 0.448 nan 8.380 nan 0.000 0.444 432 L N -0.735 120.486 121.223 -0.004 0.000 2.334 432 L HA 0.774 5.114 4.340 0.000 0.000 0.272 432 L C 0.500 177.373 176.870 0.005 0.000 1.020 432 L CA -0.676 54.159 54.840 -0.008 0.000 0.812 432 L CB 1.587 43.628 42.059 -0.031 0.000 1.264 432 L HN 0.337 nan 8.230 nan 0.000 0.439 433 K N 0.000 120.396 120.400 -0.006 0.000 2.780 433 K HA 0.000 4.320 4.320 0.000 0.000 0.191 433 K CA 0.000 nan 56.287 nan 0.000 0.838 433 K CB 0.000 nan 32.500 nan 0.000 1.064 433 K HN 0.000 nan 8.250 nan 0.000 0.543