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 3dxv_1_B DATA FIRST_RESID 3 DATA SEQUENCE KALYDRDGAA IGNLQKLRFF PLAISGGRGA RLIEENGREL IDLSGAWGAA DATA SEQUENCE SLGYGHPAIV AAVSAAAANP AGATILSASN APAVTLAERL LASFPGEGTH DATA SEQUENCE KIWFGHSGSD ANEAAYRAIV KATGRSGVIA FAGAYHGCTV GSMAFSGHSV DATA SEQUENCE QADAAKADGL ILLPYPDPYR PYRNDPTGDA ILTLLTEKLA AVPAGSIGAA DATA SEQUENCE FIEPIQSDGG LIVPPDGFLR KFADICRAHG ILVVCDEVKV GLARSGRLHC DATA SEQUENCE FEHEGFVPDI LVLGKGLGGG LPLSAVIAPA EILDCASAFA MQTLHGNPIS DATA SEQUENCE AAAGLAVLET IDRDDLPAMA ERKGRLLRDG LSELAKRHPL IGDIRGRGLA DATA SEQUENCE CGMELVCDRQ SREPARAETA KLIYRAYQLG LVVYYVGMNG NVLEFTPPLT DATA SEQUENCE ITETDIHKAL DLLDRAFSEL SAVSNEEIAQ FAGW 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.618 176.600 0.030 0.000 0.988 3 K CA 0.000 56.300 56.287 0.022 0.000 0.838 3 K CB 0.000 32.513 32.500 0.022 0.000 1.064 4 A N 1.671 124.520 122.820 0.048 0.000 2.313 4 A HA 0.329 4.648 4.320 -0.001 0.000 0.261 4 A C 1.081 178.707 177.584 0.071 0.000 1.090 4 A CA -0.152 51.922 52.037 0.063 0.000 0.807 4 A CB 0.373 19.423 19.000 0.084 0.000 1.055 4 A HN 0.355 nan 8.150 nan 0.000 0.492 5 L N 0.590 121.859 121.223 0.078 0.000 2.013 5 L HA -0.215 4.124 4.340 -0.001 0.000 0.212 5 L C 2.049 178.962 176.870 0.072 0.000 1.073 5 L CA 2.471 57.350 54.840 0.066 0.000 0.753 5 L CB -1.092 41.010 42.059 0.072 0.000 0.890 5 L HN 0.842 nan 8.230 nan 0.000 0.432 6 Y N 0.220 120.543 120.300 0.037 0.000 2.224 6 Y HA -0.245 4.305 4.550 -0.001 0.000 0.289 6 Y C 2.332 178.251 175.900 0.032 0.000 1.146 6 Y CA 2.017 60.144 58.100 0.044 0.000 1.182 6 Y CB -0.159 38.347 38.460 0.077 0.000 0.983 6 Y HN 0.354 nan 8.280 nan 0.000 0.524 7 D N -0.540 119.929 120.400 0.115 0.000 2.144 7 D HA -0.131 4.508 4.640 -0.001 0.000 0.200 7 D C 2.184 178.463 176.300 -0.036 0.000 0.978 7 D CA 1.025 55.049 54.000 0.040 0.000 0.833 7 D CB -0.232 40.607 40.800 0.065 0.000 0.961 7 D HN 0.391 nan 8.370 nan 0.000 0.470 8 R N 0.856 121.338 120.500 -0.031 0.000 2.105 8 R HA -0.122 4.218 4.340 -0.001 0.000 0.239 8 R C 1.949 178.194 176.300 -0.091 0.000 1.135 8 R CA 1.085 57.157 56.100 -0.047 0.000 0.967 8 R CB -0.258 30.026 30.300 -0.027 0.000 0.861 8 R HN 0.294 nan 8.270 nan 0.000 0.442 9 D N 0.059 120.366 120.400 -0.154 0.000 2.117 9 D HA -0.121 4.519 4.640 -0.001 0.000 0.197 9 D C 1.802 177.969 176.300 -0.223 0.000 0.987 9 D CA 1.517 55.386 54.000 -0.218 0.000 0.829 9 D CB -0.123 40.461 40.800 -0.361 0.000 0.961 9 D HN 0.288 nan 8.370 nan 0.000 0.460 10 G N 0.345 108.998 108.800 -0.245 0.000 2.443 10 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.219 10 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.219 10 G C 1.653 176.490 174.900 -0.106 0.000 1.131 10 G CA 0.997 45.994 45.100 -0.172 0.000 0.775 10 G HN 0.438 nan 8.290 nan 0.000 0.547 11 A N 0.263 123.030 122.820 -0.089 0.000 2.021 11 A HA 0.597 4.917 4.320 -0.001 0.000 0.216 11 A C 2.451 179.999 177.584 -0.060 0.000 1.163 11 A CA 1.712 53.713 52.037 -0.061 0.000 0.676 11 A CB -0.133 18.840 19.000 -0.045 0.000 0.818 11 A HN 0.611 nan 8.150 nan 0.000 0.453 12 A N -1.107 121.671 122.820 -0.071 0.000 2.108 12 A HA 0.542 4.862 4.320 -0.001 0.000 0.206 12 A C 0.599 178.144 177.584 -0.065 0.000 1.212 12 A CA 0.166 52.167 52.037 -0.060 0.000 0.843 12 A CB 0.153 19.120 19.000 -0.056 0.000 0.902 12 A HN 0.330 nan 8.150 nan 0.000 0.477 13 I N 0.351 120.871 120.570 -0.083 0.000 2.433 13 I HA 0.460 4.630 4.170 -0.001 0.000 0.292 13 I C 0.787 176.852 176.117 -0.086 0.000 1.001 13 I CA -0.928 60.322 61.300 -0.083 0.000 1.119 13 I CB 1.851 39.794 38.000 -0.095 0.000 1.289 13 I HN 0.189 nan 8.210 nan 0.000 0.438 14 G N 3.003 111.760 108.800 -0.071 0.000 2.594 14 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.243 14 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.243 14 G C 0.472 175.325 174.900 -0.078 0.000 1.229 14 G CA -0.144 44.915 45.100 -0.068 0.000 0.843 14 G HN 0.715 nan 8.290 nan 0.000 0.578 15 N N -0.397 118.258 118.700 -0.075 0.000 2.381 15 N HA -0.086 4.653 4.740 -0.001 0.000 0.182 15 N C 2.271 177.732 175.510 -0.082 0.000 1.025 15 N CA 0.152 53.154 53.050 -0.082 0.000 0.888 15 N CB -0.139 38.305 38.487 -0.072 0.000 0.965 15 N HN 0.416 nan 8.380 nan 0.000 0.438 16 L N 1.104 122.286 121.223 -0.068 0.000 2.089 16 L HA -0.235 4.105 4.340 -0.001 0.000 0.213 16 L C 1.817 178.644 176.870 -0.072 0.000 1.079 16 L CA 1.736 56.539 54.840 -0.061 0.000 0.758 16 L CB -0.296 41.734 42.059 -0.049 0.000 0.891 16 L HN 0.430 nan 8.230 nan 0.000 0.433 17 Q N -1.385 118.367 119.800 -0.081 0.000 2.198 17 Q HA 0.111 4.451 4.340 -0.001 0.000 0.209 17 Q C -0.073 175.850 176.000 -0.128 0.000 0.848 17 Q CA -0.118 55.630 55.803 -0.092 0.000 0.974 17 Q CB 0.117 28.812 28.738 -0.072 0.000 1.115 17 Q HN 0.299 nan 8.270 nan 0.000 0.494 18 K N 1.265 121.579 120.400 -0.143 0.000 2.201 18 K HA 0.329 4.648 4.320 -0.001 0.000 0.278 18 K C -1.134 175.300 176.600 -0.277 0.000 1.027 18 K CA -0.584 55.595 56.287 -0.179 0.000 0.909 18 K CB 1.403 33.816 32.500 -0.144 0.000 1.062 18 K HN 0.056 nan 8.250 nan 0.000 0.465 19 L N 4.641 125.639 121.223 -0.375 0.000 2.495 19 L HA 0.252 4.591 4.340 -0.001 0.000 0.248 19 L C -1.030 175.346 176.870 -0.824 0.000 1.229 19 L CA -0.287 54.162 54.840 -0.651 0.000 0.942 19 L CB 0.235 41.860 42.059 -0.722 0.000 1.242 19 L HN 0.435 nan 8.230 nan 0.000 0.484 20 R N 2.270 122.336 120.500 -0.724 0.000 2.474 20 R HA 0.444 4.783 4.340 -0.001 0.000 0.295 20 R C -0.400 175.399 176.300 -0.835 0.000 0.980 20 R CA -0.349 55.408 56.100 -0.571 0.000 0.934 20 R CB 1.185 31.464 30.300 -0.036 0.000 1.101 20 R HN 0.417 nan 8.270 nan 0.000 0.469 21 F N 0.684 120.260 119.950 -0.624 0.000 2.831 21 F HA 0.271 4.797 4.527 -0.001 0.000 0.334 21 F C -0.115 175.129 175.800 -0.926 0.000 1.071 21 F CA -0.290 57.346 58.000 -0.606 0.000 1.172 21 F CB 0.514 39.160 39.000 -0.591 0.000 1.054 21 F HN 0.429 nan 8.300 nan 0.000 0.572 22 F N -2.719 116.608 119.950 -1.038 0.000 2.799 22 F HA 0.478 5.005 4.527 -0.001 0.000 0.316 22 F C -3.022 171.943 175.800 -1.391 0.000 1.155 22 F CA -2.684 54.316 58.000 -1.667 0.000 0.916 22 F CB 0.269 38.371 39.000 -1.497 0.000 1.294 22 F HN -0.357 nan 8.300 nan 0.000 0.447 23 P HA 0.196 nan 4.420 nan 0.000 0.218 23 P C -0.565 176.306 177.300 -0.716 0.000 1.793 23 P CA 0.225 62.592 63.100 -1.222 0.000 0.941 23 P CB 0.331 31.576 31.700 -0.759 0.000 1.919 24 L N 1.234 122.208 121.223 -0.415 0.000 2.410 24 L HA 0.481 4.821 4.340 -0.001 0.000 0.273 24 L C -0.209 176.776 176.870 0.191 0.000 1.144 24 L CA -0.066 54.764 54.840 -0.017 0.000 0.863 24 L CB 0.181 42.322 42.059 0.137 0.000 1.140 24 L HN 0.213 nan 8.230 nan 0.000 0.463 25 A N 7.264 130.205 122.820 0.202 0.000 2.457 25 A HA 0.661 4.980 4.320 -0.001 0.000 0.283 25 A C -0.794 176.859 177.584 0.114 0.000 1.166 25 A CA -0.445 51.715 52.037 0.205 0.000 0.740 25 A CB 0.243 19.395 19.000 0.252 0.000 1.181 25 A HN 0.664 nan 8.150 nan 0.000 0.446 26 I N 2.360 122.973 120.570 0.072 0.000 2.377 26 I HA 0.350 4.519 4.170 -0.001 0.000 0.293 26 I C 1.167 177.284 176.117 -0.000 0.000 0.987 26 I CA -0.338 60.974 61.300 0.020 0.000 1.185 26 I CB 2.296 40.286 38.000 -0.017 0.000 1.341 26 I HN 0.696 nan 8.210 nan 0.000 0.455 27 S N 2.590 118.282 115.700 -0.012 0.000 2.603 27 S HA 0.529 4.999 4.470 -0.001 0.000 0.232 27 S C 0.316 174.897 174.600 -0.033 0.000 1.016 27 S CA -0.084 58.107 58.200 -0.016 0.000 0.976 27 S CB 0.669 63.868 63.200 -0.003 0.000 0.921 27 S HN 0.885 nan 8.310 nan 0.000 0.516 28 G N -1.007 107.757 108.800 -0.060 0.000 2.550 28 G HA2 0.619 4.579 3.960 -0.001 0.000 0.293 28 G HA3 0.619 4.579 3.960 -0.001 0.000 0.293 28 G C -0.990 173.828 174.900 -0.137 0.000 1.402 28 G CA -0.232 44.824 45.100 -0.072 0.000 0.784 28 G HN 0.872 nan 8.290 nan 0.000 0.482 29 G N -0.870 107.864 108.800 -0.110 0.000 2.732 29 G HA2 0.654 4.613 3.960 -0.001 0.000 0.296 29 G HA3 0.654 4.613 3.960 -0.001 0.000 0.296 29 G C -1.601 173.338 174.900 0.066 0.000 1.448 29 G CA -0.636 44.383 45.100 -0.135 0.000 0.911 29 G HN 0.601 nan 8.290 nan 0.000 0.528 30 R N 1.253 121.840 120.500 0.145 0.000 2.549 30 R HA 0.526 4.865 4.340 -0.001 0.000 0.291 30 R C 0.801 177.204 176.300 0.171 0.000 1.164 30 R CA 0.591 56.776 56.100 0.141 0.000 0.973 30 R CB 1.129 31.469 30.300 0.068 0.000 1.210 30 R HN 2.034 nan 8.270 nan 0.000 0.422 31 G N 2.606 111.503 108.800 0.161 0.000 2.565 31 G HA2 -0.428 3.532 3.960 -0.001 0.000 0.295 31 G HA3 -0.428 3.532 3.960 -0.001 0.000 0.295 31 G C 0.465 175.428 174.900 0.104 0.000 1.165 31 G CA 0.382 45.541 45.100 0.100 0.000 0.977 31 G HN 0.803 nan 8.290 nan 0.000 0.546 32 A N 0.359 123.230 122.820 0.085 0.000 2.337 32 A HA 0.589 4.909 4.320 -0.001 0.000 0.227 32 A C 1.167 178.851 177.584 0.168 0.000 1.259 32 A CA 0.858 52.946 52.037 0.086 0.000 0.870 32 A CB 0.012 19.029 19.000 0.030 0.000 0.927 32 A HN 0.542 nan 8.150 nan 0.000 0.497 33 R N -0.385 120.233 120.500 0.197 0.000 2.460 33 R HA 0.646 4.985 4.340 -0.001 0.000 0.303 33 R C -1.036 175.323 176.300 0.098 0.000 0.968 33 R CA -0.380 55.795 56.100 0.126 0.000 0.889 33 R CB 1.493 31.830 30.300 0.061 0.000 1.123 33 R HN 0.278 nan 8.270 nan 0.000 0.455 34 L N 4.158 125.389 121.223 0.012 0.000 2.325 34 L HA 0.510 4.849 4.340 -0.001 0.000 0.279 34 L C -0.291 176.544 176.870 -0.057 0.000 1.054 34 L CA -0.628 54.153 54.840 -0.099 0.000 0.804 34 L CB 1.233 43.241 42.059 -0.085 0.000 1.200 34 L HN 0.469 nan 8.230 nan 0.000 0.436 35 I N 2.013 122.540 120.570 -0.071 0.000 2.382 35 I HA 0.265 4.434 4.170 -0.001 0.000 0.286 35 I C 0.103 176.206 176.117 -0.024 0.000 1.002 35 I CA -0.466 60.811 61.300 -0.039 0.000 1.135 35 I CB 1.539 39.520 38.000 -0.032 0.000 1.288 35 I HN 0.595 nan 8.210 nan 0.000 0.448 36 E N 4.232 124.428 120.200 -0.006 0.000 2.371 36 E HA 0.021 4.371 4.350 -0.001 0.000 0.257 36 E C 0.880 177.489 176.600 0.016 0.000 1.134 36 E CA -0.182 56.229 56.400 0.019 0.000 0.919 36 E CB 1.160 30.879 29.700 0.032 0.000 1.025 36 E HN 0.641 nan 8.360 nan 0.000 0.438 37 E N 1.686 121.906 120.200 0.032 0.000 2.136 37 E HA -0.310 4.040 4.350 -0.001 0.000 0.202 37 E C 1.161 177.771 176.600 0.017 0.000 1.019 37 E CA 2.233 58.649 56.400 0.027 0.000 0.819 37 E CB 0.000 29.727 29.700 0.044 0.000 0.739 37 E HN 0.464 nan 8.360 nan 0.000 0.458 38 N N -0.986 117.723 118.700 0.016 0.000 2.467 38 N HA 0.048 4.788 4.740 -0.001 0.000 0.184 38 N C 1.219 176.727 175.510 -0.004 0.000 1.106 38 N CA 0.992 54.045 53.050 0.006 0.000 0.892 38 N CB 0.484 38.974 38.487 0.005 0.000 0.969 38 N HN 0.318 nan 8.380 nan 0.000 0.454 39 G N -0.297 108.500 108.800 -0.006 0.000 2.179 39 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.220 39 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.220 39 G C 0.002 174.889 174.900 -0.021 0.000 0.990 39 G CA -0.051 45.041 45.100 -0.012 0.000 0.646 39 G HN 0.596 nan 8.290 nan 0.000 0.517 40 R N 1.461 121.944 120.500 -0.028 0.000 2.522 40 R HA 0.300 4.639 4.340 -0.001 0.000 0.284 40 R C -0.234 176.037 176.300 -0.047 0.000 1.032 40 R CA 0.310 56.382 56.100 -0.047 0.000 1.049 40 R CB 0.177 30.436 30.300 -0.069 0.000 0.956 40 R HN 0.483 nan 8.270 nan 0.000 0.422 41 E N 3.862 124.032 120.200 -0.050 0.000 2.231 41 E HA 0.286 4.635 4.350 -0.001 0.000 0.277 41 E C -0.971 175.593 176.600 -0.061 0.000 0.999 41 E CA -0.753 55.621 56.400 -0.042 0.000 0.827 41 E CB 1.457 31.141 29.700 -0.027 0.000 1.101 41 E HN 0.318 nan 8.360 nan 0.000 0.393 42 L N 2.587 123.781 121.223 -0.049 0.000 2.401 42 L HA 0.435 4.774 4.340 -0.001 0.000 0.266 42 L C -0.501 176.351 176.870 -0.029 0.000 0.991 42 L CA -0.432 54.369 54.840 -0.064 0.000 0.818 42 L CB 1.550 43.566 42.059 -0.071 0.000 1.321 42 L HN 0.479 nan 8.230 nan 0.000 0.413 43 I N 1.779 122.327 120.570 -0.037 0.000 2.371 43 I HA 0.156 4.326 4.170 -0.001 0.000 0.290 43 I C -0.253 175.856 176.117 -0.012 0.000 1.028 43 I CA -0.030 61.264 61.300 -0.009 0.000 1.345 43 I CB 0.859 38.851 38.000 -0.013 0.000 1.407 43 I HN 0.533 nan 8.210 nan 0.000 0.501 44 D N 7.078 127.497 120.400 0.033 0.000 2.456 44 D HA 0.236 4.875 4.640 -0.001 0.000 0.219 44 D C 0.578 176.883 176.300 0.010 0.000 1.126 44 D CA -0.091 53.928 54.000 0.032 0.000 0.890 44 D CB 0.858 41.754 40.800 0.159 0.000 1.025 44 D HN 0.431 nan 8.370 nan 0.000 0.511 45 L N 2.262 123.463 121.223 -0.038 0.000 2.558 45 L HA 0.035 4.375 4.340 -0.001 0.000 0.225 45 L C 1.988 178.830 176.870 -0.046 0.000 1.128 45 L CA 0.072 54.914 54.840 0.002 0.000 0.868 45 L CB 0.013 42.117 42.059 0.075 0.000 1.006 45 L HN 0.308 nan 8.230 nan 0.000 0.454 46 S N 0.008 115.636 115.700 -0.120 0.000 2.406 46 S HA 0.009 4.479 4.470 -0.001 0.000 0.224 46 S C 1.551 176.125 174.600 -0.043 0.000 1.030 46 S CA 0.845 58.959 58.200 -0.143 0.000 0.958 46 S CB -0.142 62.931 63.200 -0.210 0.000 0.811 46 S HN 0.567 nan 8.310 nan 0.000 0.489 47 G N 1.030 109.837 108.800 0.013 0.000 2.305 47 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.287 47 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.287 47 G C 0.580 175.533 174.900 0.087 0.000 1.036 47 G CA 0.467 45.591 45.100 0.040 0.000 0.887 47 G HN 1.683 nan 8.290 nan 0.000 0.505 48 A N -1.788 121.093 122.820 0.100 0.000 2.667 48 A HA -0.021 4.298 4.320 -0.001 0.000 0.298 48 A C 1.180 178.891 177.584 0.213 0.000 1.483 48 A CA 1.470 53.583 52.037 0.126 0.000 0.738 48 A CB -2.178 16.955 19.000 0.222 0.000 1.067 48 A HN 2.184 nan 8.150 nan 0.000 0.451 49 W N -2.845 118.511 121.300 0.094 0.000 4.551 49 W HA -0.077 4.582 4.660 -0.001 0.000 0.343 49 W C 1.655 178.198 176.519 0.040 0.000 1.269 49 W CA 1.340 58.712 57.345 0.045 0.000 0.799 49 W CB -1.703 27.744 29.460 -0.021 0.000 2.352 49 W HN 2.514 nan 8.180 nan 0.000 1.462 50 G N -2.092 106.815 108.800 0.179 0.000 2.175 50 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.244 50 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.244 50 G C 1.104 176.066 174.900 0.104 0.000 0.982 50 G CA 0.588 45.760 45.100 0.121 0.000 0.641 50 G HN 1.262 nan 8.290 nan 0.000 0.527 51 A N 0.173 123.071 122.820 0.130 0.000 1.968 51 A HA 0.550 4.870 4.320 -0.001 0.000 0.217 51 A C 2.160 179.775 177.584 0.052 0.000 1.169 51 A CA 1.973 54.075 52.037 0.108 0.000 0.638 51 A CB -0.353 18.733 19.000 0.144 0.000 0.812 51 A HN 1.931 nan 8.150 nan 0.000 0.446 52 A N 0.953 123.780 122.820 0.012 0.000 3.074 52 A HA 0.404 4.724 4.320 -0.001 0.000 0.251 52 A C 1.673 179.166 177.584 -0.152 0.000 1.695 52 A CA 0.599 52.556 52.037 -0.133 0.000 1.343 52 A CB -1.069 17.708 19.000 -0.371 0.000 1.078 52 A HN 0.789 nan 8.150 nan 0.000 0.644 53 S N -0.027 115.624 115.700 -0.082 0.000 2.387 53 S HA -0.150 4.320 4.470 -0.001 0.000 0.230 53 S C 1.057 175.584 174.600 -0.123 0.000 1.035 53 S CA 1.294 59.448 58.200 -0.077 0.000 1.014 53 S CB -0.259 62.911 63.200 -0.049 0.000 0.836 53 S HN 0.380 nan 8.310 nan 0.000 0.466 54 L N 1.788 122.912 121.223 -0.165 0.000 2.741 54 L HA 0.466 4.806 4.340 -0.001 0.000 0.237 54 L C 1.404 178.190 176.870 -0.140 0.000 1.178 54 L CA 0.564 55.274 54.840 -0.216 0.000 0.973 54 L CB -0.591 41.231 42.059 -0.396 0.000 1.255 54 L HN 0.652 nan 8.230 nan 0.000 0.498 55 G N -0.655 107.995 108.800 -0.250 0.000 2.601 55 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.252 55 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.252 55 G C -0.534 174.087 174.900 -0.465 0.000 1.294 55 G CA -0.162 44.678 45.100 -0.434 0.000 0.912 55 G HN 0.138 nan 8.290 nan 0.000 0.574 56 Y N 0.275 120.617 120.300 0.069 0.000 2.352 56 Y HA 0.481 5.031 4.550 -0.000 0.000 0.339 56 Y C 1.254 177.191 175.900 0.062 0.000 0.992 56 Y CA 0.305 58.441 58.100 0.060 0.000 1.100 56 Y CB 1.808 40.293 38.460 0.042 0.000 1.192 56 Y HN 1.971 nan 8.280 nan 0.000 0.458 57 G N 1.350 110.276 108.800 0.210 0.000 2.168 57 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.257 57 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.257 57 G C -0.109 174.854 174.900 0.104 0.000 0.997 57 G CA 0.343 45.522 45.100 0.131 0.000 0.708 57 G HN 0.920 nan 8.290 nan 0.000 0.520 58 H N 1.254 120.344 119.070 0.033 0.000 3.140 58 H HA 0.223 4.779 4.556 -0.000 0.000 0.316 58 H C -0.053 175.284 175.328 0.015 0.000 0.986 58 H CA 0.378 56.433 56.048 0.012 0.000 1.397 58 H CB 1.031 30.788 29.762 -0.008 0.000 1.377 58 H HN 0.130 nan 8.280 nan 0.000 0.585 59 P HA -0.180 nan 4.420 nan 0.000 0.218 59 P C 0.875 178.221 177.300 0.077 0.000 1.149 59 P CA 1.707 64.776 63.100 -0.052 0.000 0.817 59 P CB 0.068 31.691 31.700 -0.129 0.000 0.785 60 A N 0.069 123.041 122.820 0.253 0.000 1.930 60 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 60 A C 2.266 179.932 177.584 0.138 0.000 1.175 60 A CA 1.103 53.266 52.037 0.211 0.000 0.627 60 A CB -1.171 17.979 19.000 0.249 0.000 0.815 60 A HN 0.025 nan 8.150 nan 0.000 0.443 61 I N -0.141 120.526 120.570 0.162 0.000 2.202 61 I HA -0.158 4.012 4.170 -0.001 0.000 0.242 61 I C 2.525 178.685 176.117 0.072 0.000 1.091 61 I CA 1.111 62.463 61.300 0.087 0.000 1.368 61 I CB -1.304 36.746 38.000 0.083 0.000 1.058 61 I HN 0.129 nan 8.210 nan 0.000 0.410 62 V N 1.596 121.558 119.914 0.080 0.000 2.255 62 V HA -0.305 3.815 4.120 -0.001 0.000 0.247 62 V C 2.864 178.982 176.094 0.040 0.000 1.051 62 V CA 2.111 64.443 62.300 0.054 0.000 1.018 62 V CB -1.183 30.667 31.823 0.045 0.000 0.641 62 V HN 0.472 nan 8.190 nan 0.000 0.445 63 A N -0.211 122.633 122.820 0.041 0.000 1.877 63 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 63 A C 2.436 180.036 177.584 0.027 0.000 1.186 63 A CA 2.165 54.220 52.037 0.030 0.000 0.620 63 A CB -0.878 18.139 19.000 0.030 0.000 0.822 63 A HN 0.590 nan 8.150 nan 0.000 0.443 64 A N -0.641 122.198 122.820 0.031 0.000 1.883 64 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 64 A C 2.254 179.847 177.584 0.015 0.000 1.186 64 A CA 1.994 54.043 52.037 0.021 0.000 0.624 64 A CB -0.953 18.060 19.000 0.021 0.000 0.822 64 A HN 0.412 nan 8.150 nan 0.000 0.444 65 V N -0.024 119.903 119.914 0.021 0.000 2.379 65 V HA -0.169 3.950 4.120 -0.001 0.000 0.245 65 V C 2.755 178.858 176.094 0.014 0.000 1.044 65 V CA 2.185 64.496 62.300 0.017 0.000 1.036 65 V CB -0.671 31.167 31.823 0.025 0.000 0.664 65 V HN 0.580 nan 8.190 nan 0.000 0.453 66 S N 0.751 116.461 115.700 0.017 0.000 2.383 66 S HA -0.120 4.349 4.470 -0.001 0.000 0.227 66 S C 2.153 176.759 174.600 0.010 0.000 1.026 66 S CA 1.327 59.535 58.200 0.014 0.000 0.981 66 S CB -0.413 62.796 63.200 0.015 0.000 0.818 66 S HN 0.632 nan 8.310 nan 0.000 0.472 67 A N 1.442 124.268 122.820 0.010 0.000 1.930 67 A HA 0.359 4.678 4.320 -0.001 0.000 0.215 67 A C 2.320 179.906 177.584 0.003 0.000 1.176 67 A CA 1.283 53.324 52.037 0.007 0.000 0.632 67 A CB -0.888 18.116 19.000 0.008 0.000 0.819 67 A HN 0.497 nan 8.150 nan 0.000 0.445 68 A N -0.039 122.782 122.820 0.002 0.000 1.929 68 A HA 0.251 4.570 4.320 -0.001 0.000 0.216 68 A C 2.459 180.042 177.584 -0.002 0.000 1.176 68 A CA 1.746 53.782 52.037 -0.003 0.000 0.628 68 A CB -0.899 18.096 19.000 -0.008 0.000 0.816 68 A HN 0.945 nan 8.150 nan 0.000 0.444 69 A N 0.011 122.831 122.820 0.001 0.000 1.902 69 A HA 0.154 4.473 4.320 -0.001 0.000 0.217 69 A C 2.480 180.064 177.584 0.001 0.000 1.181 69 A CA 2.043 54.081 52.037 0.002 0.000 0.623 69 A CB -0.959 18.044 19.000 0.004 0.000 0.818 69 A HN 1.021 nan 8.150 nan 0.000 0.443 70 A N -0.686 122.136 122.820 0.002 0.000 1.933 70 A HA -0.078 4.242 4.320 -0.001 0.000 0.218 70 A C 1.264 178.848 177.584 0.001 0.000 1.175 70 A CA 1.739 53.777 52.037 0.002 0.000 0.628 70 A CB -0.284 18.718 19.000 0.003 0.000 0.814 70 A HN 0.537 nan 8.150 nan 0.000 0.444 71 N N -0.315 118.385 118.700 0.000 0.000 2.752 71 N HA 0.277 5.017 4.740 -0.001 0.000 0.260 71 N C -3.204 172.304 175.510 -0.003 0.000 1.562 71 N CA -1.695 51.355 53.050 -0.001 0.000 0.788 71 N CB 1.094 39.581 38.487 0.000 0.000 1.192 71 N HN 0.076 nan 8.380 nan 0.000 0.503 72 P HA 0.239 nan 4.420 nan 0.000 0.280 72 P C -0.514 176.781 177.300 -0.008 0.000 1.244 72 P CA -0.462 62.633 63.100 -0.008 0.000 0.784 72 P CB 1.307 33.003 31.700 -0.007 0.000 0.913 73 A N 3.301 126.113 122.820 -0.012 0.000 3.048 73 A HA 0.502 4.821 4.320 -0.001 0.000 0.264 73 A C 1.238 178.815 177.584 -0.012 0.000 1.796 73 A CA 0.532 52.562 52.037 -0.011 0.000 1.445 73 A CB -1.779 17.212 19.000 -0.014 0.000 1.074 73 A HN 0.897 nan 8.150 nan 0.000 0.621 74 G N 0.228 109.023 108.800 -0.008 0.000 2.539 74 G HA2 0.165 4.125 3.960 -0.001 0.000 0.256 74 G HA3 0.165 4.125 3.960 -0.001 0.000 0.256 74 G C 0.654 175.549 174.900 -0.009 0.000 1.233 74 G CA 0.187 45.284 45.100 -0.006 0.000 0.936 74 G HN 1.995 nan 8.290 nan 0.000 0.571 75 A N -1.667 121.148 122.820 -0.008 0.000 2.674 75 A HA 0.725 5.045 4.320 -0.001 0.000 0.274 75 A C 0.451 178.032 177.584 -0.005 0.000 1.065 75 A CA 1.838 53.871 52.037 -0.006 0.000 0.978 75 A CB 0.610 19.610 19.000 0.000 0.000 1.242 75 A HN 2.111 nan 8.150 nan 0.000 0.583 76 T N -1.441 113.106 114.554 -0.012 0.000 2.885 76 T HA 0.460 4.809 4.350 -0.001 0.000 0.322 76 T C -0.872 173.820 174.700 -0.014 0.000 1.387 76 T CA -0.068 62.026 62.100 -0.010 0.000 1.041 76 T CB 1.264 70.132 68.868 -0.000 0.000 1.287 76 T HN 0.347 nan 8.240 nan 0.000 0.491 77 I N 3.488 124.052 120.570 -0.010 0.000 4.082 77 I HA 0.418 4.587 4.170 -0.001 0.000 0.337 77 I C 1.380 177.510 176.117 0.021 0.000 1.352 77 I CA 0.163 61.467 61.300 0.007 0.000 1.097 77 I CB -0.067 37.944 38.000 0.019 0.000 1.048 77 I HN 0.653 nan 8.210 nan 0.000 0.393 78 L N -0.096 121.138 121.223 0.018 0.000 2.007 78 L HA -0.051 4.288 4.340 -0.001 0.000 0.205 78 L C 1.982 178.871 176.870 0.031 0.000 1.073 78 L CA 1.711 56.569 54.840 0.029 0.000 0.744 78 L CB -0.864 41.209 42.059 0.023 0.000 0.898 78 L HN 0.433 nan 8.230 nan 0.000 0.435 79 S N -1.694 114.019 115.700 0.022 0.000 2.554 79 S HA 0.569 5.038 4.470 -0.001 0.000 0.226 79 S C 0.285 174.896 174.600 0.018 0.000 0.980 79 S CA -0.102 58.110 58.200 0.021 0.000 0.939 79 S CB 0.525 63.736 63.200 0.017 0.000 0.832 79 S HN 0.275 nan 8.310 nan 0.000 0.486 80 A N 0.595 123.425 122.820 0.018 0.000 2.594 80 A HA 0.767 5.087 4.320 -0.001 0.000 0.295 80 A C -0.575 177.020 177.584 0.018 0.000 1.071 80 A CA -0.565 51.481 52.037 0.015 0.000 0.685 80 A CB 1.322 20.327 19.000 0.009 0.000 1.285 80 A HN 0.193 nan 8.150 nan 0.000 0.405 81 S N 0.037 115.749 115.700 0.019 0.000 2.554 81 S HA 0.582 5.052 4.470 -0.001 0.000 0.278 81 S C -0.136 174.472 174.600 0.013 0.000 1.242 81 S CA -0.333 57.880 58.200 0.022 0.000 1.051 81 S CB 0.026 63.242 63.200 0.026 0.000 0.986 81 S HN 1.085 nan 8.310 nan 0.000 0.502 82 N N 2.214 120.919 118.700 0.008 0.000 2.265 82 N HA 0.675 5.415 4.740 -0.001 0.000 0.300 82 N C 0.414 175.923 175.510 -0.002 0.000 1.148 82 N CA -0.517 52.531 53.050 -0.003 0.000 0.772 82 N CB 1.343 39.819 38.487 -0.019 0.000 1.434 82 N HN 0.393 nan 8.380 nan 0.000 0.481 83 A N 1.248 124.067 122.820 -0.002 0.000 1.855 83 A HA 0.115 4.435 4.320 -0.001 0.000 0.215 83 A C -0.530 177.051 177.584 -0.004 0.000 1.191 83 A CA 1.312 53.351 52.037 0.004 0.000 0.613 83 A CB -1.712 17.291 19.000 0.005 0.000 0.829 83 A HN 0.745 nan 8.150 nan 0.000 0.442 84 P HA -0.242 nan 4.420 nan 0.000 0.217 84 P C 1.730 178.986 177.300 -0.072 0.000 1.158 84 P CA 2.374 65.448 63.100 -0.044 0.000 0.887 84 P CB -0.120 31.544 31.700 -0.061 0.000 0.792 85 A N -1.083 121.675 122.820 -0.103 0.000 1.898 85 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 85 A C 2.315 179.945 177.584 0.076 0.000 1.181 85 A CA 1.758 53.697 52.037 -0.163 0.000 0.620 85 A CB -1.570 17.316 19.000 -0.190 0.000 0.819 85 A HN 0.035 nan 8.150 nan 0.000 0.442 86 V N -0.086 119.877 119.914 0.081 0.000 2.307 86 V HA -0.225 3.894 4.120 -0.001 0.000 0.245 86 V C 2.727 178.886 176.094 0.108 0.000 1.045 86 V CA 2.449 64.818 62.300 0.115 0.000 1.024 86 V CB -1.502 30.364 31.823 0.072 0.000 0.651 86 V HN 0.593 nan 8.190 nan 0.000 0.449 87 T N 0.899 115.495 114.554 0.070 0.000 2.665 87 T HA -0.243 4.107 4.350 -0.001 0.000 0.268 87 T C 1.924 176.677 174.700 0.089 0.000 1.035 87 T CA 2.043 64.180 62.100 0.063 0.000 1.151 87 T CB -0.450 68.441 68.868 0.037 0.000 0.862 87 T HN 0.296 nan 8.240 nan 0.000 0.438 88 L N 1.503 122.784 121.223 0.097 0.000 2.046 88 L HA 0.051 4.390 4.340 -0.001 0.000 0.208 88 L C 2.621 179.652 176.870 0.268 0.000 1.077 88 L CA 1.914 56.843 54.840 0.149 0.000 0.747 88 L CB -1.214 40.892 42.059 0.079 0.000 0.896 88 L HN 0.242 nan 8.230 nan 0.000 0.432 89 A N -0.649 122.385 122.820 0.355 0.000 1.883 89 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 89 A C 2.150 179.808 177.584 0.123 0.000 1.186 89 A CA 1.951 54.138 52.037 0.249 0.000 0.624 89 A CB -0.667 18.462 19.000 0.215 0.000 0.822 89 A HN 0.628 nan 8.150 nan 0.000 0.444 90 E N -1.117 119.152 120.200 0.115 0.000 2.150 90 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 90 E C 2.238 178.892 176.600 0.090 0.000 0.985 90 E CA 1.115 57.568 56.400 0.088 0.000 0.814 90 E CB -0.105 29.640 29.700 0.075 0.000 0.752 90 E HN 0.491 nan 8.360 nan 0.000 0.466 91 R N 1.169 121.727 120.500 0.097 0.000 2.075 91 R HA -0.085 4.255 4.340 -0.001 0.000 0.232 91 R C 2.030 178.396 176.300 0.109 0.000 1.126 91 R CA 1.158 57.313 56.100 0.092 0.000 0.963 91 R CB -0.463 29.887 30.300 0.083 0.000 0.858 91 R HN 0.134 nan 8.270 nan 0.000 0.435 92 L N -0.089 121.208 121.223 0.123 0.000 2.046 92 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 92 L C 2.327 179.275 176.870 0.128 0.000 1.077 92 L CA 1.203 56.120 54.840 0.128 0.000 0.747 92 L CB -0.438 41.681 42.059 0.100 0.000 0.896 92 L HN 0.210 nan 8.230 nan 0.000 0.432 93 L N -0.646 120.639 121.223 0.102 0.000 2.027 93 L HA -0.188 4.151 4.340 -0.001 0.000 0.206 93 L C 2.892 179.851 176.870 0.147 0.000 1.074 93 L CA 1.115 56.025 54.840 0.116 0.000 0.745 93 L CB -0.708 41.407 42.059 0.093 0.000 0.898 93 L HN 0.253 nan 8.230 nan 0.000 0.433 94 A N 0.147 123.038 122.820 0.119 0.000 1.948 94 A HA -0.245 4.075 4.320 -0.001 0.000 0.220 94 A C 2.413 180.071 177.584 0.123 0.000 1.177 94 A CA 2.216 54.315 52.037 0.103 0.000 0.636 94 A CB -0.692 18.356 19.000 0.080 0.000 0.815 94 A HN 0.547 nan 8.150 nan 0.000 0.449 95 S N -2.266 113.535 115.700 0.168 0.000 2.562 95 S HA 0.168 4.638 4.470 -0.001 0.000 0.221 95 S C 0.267 175.069 174.600 0.337 0.000 0.975 95 S CA -0.168 58.161 58.200 0.215 0.000 0.918 95 S CB -0.360 62.967 63.200 0.211 0.000 0.772 95 S HN 0.343 nan 8.310 nan 0.000 0.531 96 F N 4.724 124.725 119.950 0.087 0.000 2.391 96 F HA 0.488 5.010 4.527 -0.010 0.000 0.359 96 F C -2.404 173.371 175.800 -0.042 0.000 1.122 96 F CA -2.901 55.088 58.000 -0.017 0.000 1.120 96 F CB 1.355 40.270 39.000 -0.142 0.000 1.142 96 F HN -0.031 nan 8.300 nan 0.000 0.483 97 P HA 0.173 nan 4.420 nan 0.000 0.225 97 P C 0.139 177.036 177.300 -0.671 0.000 1.768 97 P CA -0.016 62.830 63.100 -0.423 0.000 0.943 97 P CB -0.152 31.409 31.700 -0.231 0.000 1.936 98 G N 0.921 109.308 108.800 -0.688 0.000 2.503 98 G HA2 0.143 4.102 3.960 -0.001 0.000 0.257 98 G HA3 0.143 4.102 3.960 -0.001 0.000 0.257 98 G C -0.434 174.416 174.900 -0.084 0.000 1.214 98 G CA -0.468 44.311 45.100 -0.535 0.000 0.839 98 G HN 0.242 nan 8.290 nan 0.000 0.559 99 E N 0.773 121.006 120.200 0.055 0.000 2.130 99 E HA 0.466 4.816 4.350 -0.001 0.000 0.284 99 E C 0.857 177.549 176.600 0.153 0.000 1.018 99 E CA 0.692 57.138 56.400 0.075 0.000 0.817 99 E CB 1.098 30.813 29.700 0.024 0.000 1.078 99 E HN 0.952 nan 8.360 nan 0.000 0.396 100 G N 2.865 111.715 108.800 0.084 0.000 2.484 100 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.225 100 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.225 100 G C -0.297 174.645 174.900 0.069 0.000 1.250 100 G CA -0.198 44.919 45.100 0.029 0.000 0.926 100 G HN 0.555 nan 8.290 nan 0.000 0.581 101 T N -0.399 114.126 114.554 -0.049 0.000 2.863 101 T HA 0.710 5.060 4.350 -0.001 0.000 0.285 101 T C -0.759 173.841 174.700 -0.166 0.000 1.009 101 T CA -0.123 61.979 62.100 0.003 0.000 0.989 101 T CB 1.257 70.123 68.868 -0.005 0.000 1.004 101 T HN 0.820 nan 8.240 nan 0.000 0.455 102 H N 1.579 120.676 119.070 0.046 0.000 2.747 102 H HA 0.698 5.256 4.556 0.004 0.000 0.371 102 H C -0.309 175.017 175.328 -0.004 0.000 1.161 102 H CA -0.827 55.236 56.048 0.025 0.000 1.167 102 H CB 1.700 31.500 29.762 0.063 0.000 1.732 102 H HN 0.416 nan 8.280 nan 0.000 0.544 103 K N 1.222 121.667 120.400 0.075 0.000 2.433 103 K HA 0.474 4.793 4.320 -0.001 0.000 0.252 103 K C -1.012 175.567 176.600 -0.036 0.000 1.015 103 K CA -1.014 55.284 56.287 0.018 0.000 0.860 103 K CB 2.469 34.973 32.500 0.006 0.000 1.359 103 K HN 0.294 nan 8.250 nan 0.000 0.452 104 I N 0.873 121.382 120.570 -0.102 0.000 2.412 104 I HA 0.282 4.452 4.170 -0.001 0.000 0.296 104 I C -0.661 175.330 176.117 -0.210 0.000 0.987 104 I CA -0.605 60.540 61.300 -0.258 0.000 1.180 104 I CB 1.030 38.710 38.000 -0.534 0.000 1.340 104 I HN 0.670 nan 8.210 nan 0.000 0.455 105 W N 6.964 128.042 121.300 -0.370 0.000 2.529 105 W HA 0.574 5.229 4.660 -0.007 0.000 0.321 105 W C -1.571 174.727 176.519 -0.368 0.000 1.047 105 W CA -0.565 56.621 57.345 -0.265 0.000 1.216 105 W CB 1.233 30.620 29.460 -0.121 0.000 1.357 105 W HN 0.232 nan 8.180 nan 0.000 0.489 106 F N 4.580 124.096 119.950 -0.722 0.000 2.422 106 F HA 0.723 5.252 4.527 0.003 0.000 0.333 106 F C 0.991 175.808 175.800 -1.638 0.000 1.095 106 F CA -0.331 57.212 58.000 -0.763 0.000 1.038 106 F CB 1.697 40.409 39.000 -0.480 0.000 1.156 106 F HN 0.461 nan 8.300 nan 0.000 0.483 107 G N 0.616 108.937 108.800 -0.797 0.000 3.105 107 G HA2 0.257 4.217 3.960 -0.001 0.000 0.277 107 G HA3 0.257 4.217 3.960 -0.001 0.000 0.277 107 G C -0.163 174.538 174.900 -0.332 0.000 1.375 107 G CA -0.395 44.106 45.100 -0.998 0.000 0.962 107 G HN 0.629 nan 8.290 nan 0.000 0.541 108 H N -0.872 118.271 119.070 0.121 0.000 2.486 108 H HA 0.226 4.783 4.556 0.001 0.000 0.287 108 H C 1.175 176.595 175.328 0.153 0.000 1.010 108 H CA 1.209 57.361 56.048 0.174 0.000 1.324 108 H CB 0.624 30.514 29.762 0.214 0.000 1.446 108 H HN 0.504 nan 8.280 nan 0.000 0.537 109 S N -1.785 114.093 115.700 0.297 0.000 2.596 109 S HA 0.416 4.885 4.470 -0.001 0.000 0.270 109 S C 1.239 175.983 174.600 0.240 0.000 1.155 109 S CA -0.324 58.019 58.200 0.239 0.000 0.827 109 S CB 1.477 64.806 63.200 0.215 0.000 1.130 109 S HN 0.124 nan 8.310 nan 0.000 0.467 110 G N 1.165 110.091 108.800 0.210 0.000 2.450 110 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.220 110 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.220 110 G C 1.246 176.270 174.900 0.206 0.000 1.130 110 G CA 1.138 46.369 45.100 0.218 0.000 0.760 110 G HN 0.711 nan 8.290 nan 0.000 0.557 111 S N 1.206 117.011 115.700 0.175 0.000 2.348 111 S HA -0.142 4.328 4.470 -0.001 0.000 0.221 111 S C 2.185 176.869 174.600 0.139 0.000 1.033 111 S CA 1.667 59.938 58.200 0.117 0.000 1.010 111 S CB -0.291 62.963 63.200 0.090 0.000 0.891 111 S HN 0.758 nan 8.310 nan 0.000 0.442 112 D N 1.667 122.198 120.400 0.219 0.000 2.224 112 D HA 0.085 4.724 4.640 -0.001 0.000 0.205 112 D C 1.778 178.195 176.300 0.196 0.000 0.965 112 D CA 1.062 55.226 54.000 0.273 0.000 0.852 112 D CB -0.527 40.538 40.800 0.440 0.000 0.947 112 D HN 0.343 nan 8.370 nan 0.000 0.494 113 A N 1.032 124.001 122.820 0.249 0.000 1.855 113 A HA -0.191 4.129 4.320 -0.001 0.000 0.215 113 A C 2.177 179.788 177.584 0.044 0.000 1.191 113 A CA 1.385 53.504 52.037 0.138 0.000 0.613 113 A CB -0.679 18.504 19.000 0.306 0.000 0.829 113 A HN 0.174 nan 8.150 nan 0.000 0.442 114 N N -0.296 118.516 118.700 0.187 0.000 2.069 114 N HA -0.213 4.527 4.740 -0.001 0.000 0.191 114 N C 1.841 177.542 175.510 0.318 0.000 1.031 114 N CA 1.705 54.946 53.050 0.318 0.000 0.852 114 N CB -0.368 38.316 38.487 0.329 0.000 1.018 114 N HN 0.776 nan 8.380 nan 0.000 0.423 115 E N 0.897 121.205 120.200 0.179 0.000 2.058 115 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 115 E C 1.877 178.531 176.600 0.089 0.000 0.997 115 E CA 1.294 57.800 56.400 0.176 0.000 0.801 115 E CB -0.050 29.699 29.700 0.082 0.000 0.746 115 E HN 0.315 nan 8.360 nan 0.000 0.450 116 A N 1.140 123.863 122.820 -0.162 0.000 1.933 116 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 116 A C 2.406 179.798 177.584 -0.321 0.000 1.175 116 A CA 1.784 53.555 52.037 -0.445 0.000 0.628 116 A CB -0.779 17.379 19.000 -1.404 0.000 0.814 116 A HN 0.442 nan 8.150 nan 0.000 0.444 117 A N -1.312 121.391 122.820 -0.195 0.000 1.877 117 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 117 A C 2.177 179.801 177.584 0.066 0.000 1.186 117 A CA 1.778 53.779 52.037 -0.059 0.000 0.620 117 A CB -0.847 18.180 19.000 0.045 0.000 0.822 117 A HN 0.743 nan 8.150 nan 0.000 0.443 118 Y N 0.486 120.838 120.300 0.086 0.000 2.200 118 Y HA -0.139 4.411 4.550 0.000 0.000 0.290 118 Y C 2.483 178.405 175.900 0.037 0.000 1.137 118 Y CA 1.841 59.973 58.100 0.054 0.000 1.163 118 Y CB -0.365 38.074 38.460 -0.036 0.000 0.988 118 Y HN 0.245 nan 8.280 nan 0.000 0.518 119 R N -0.074 120.393 120.500 -0.055 0.000 2.081 119 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 119 R C 2.506 178.808 176.300 0.003 0.000 1.131 119 R CA 1.232 57.307 56.100 -0.041 0.000 0.960 119 R CB -0.676 29.698 30.300 0.124 0.000 0.856 119 R HN 0.444 nan 8.270 nan 0.000 0.436 120 A N 1.237 124.045 122.820 -0.019 0.000 1.902 120 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 120 A C 2.153 179.637 177.584 -0.166 0.000 1.181 120 A CA 1.252 53.228 52.037 -0.101 0.000 0.623 120 A CB -0.480 18.453 19.000 -0.112 0.000 0.818 120 A HN 0.180 nan 8.150 nan 0.000 0.443 121 I N -0.381 120.088 120.570 -0.168 0.000 2.142 121 I HA -0.233 3.936 4.170 -0.001 0.000 0.240 121 I C 2.349 178.343 176.117 -0.205 0.000 1.078 121 I CA 1.345 62.543 61.300 -0.170 0.000 1.343 121 I CB -0.333 37.586 38.000 -0.135 0.000 1.046 121 I HN 0.162 nan 8.210 nan 0.000 0.405 122 V N 0.594 120.324 119.914 -0.307 0.000 2.407 122 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 122 V C 2.513 178.495 176.094 -0.187 0.000 1.055 122 V CA 1.631 63.767 62.300 -0.274 0.000 1.049 122 V CB -0.723 30.862 31.823 -0.397 0.000 0.662 122 V HN 0.363 nan 8.190 nan 0.000 0.455 123 K N 0.164 120.442 120.400 -0.204 0.000 2.103 123 K HA 0.003 4.323 4.320 -0.001 0.000 0.204 123 K C 2.178 178.641 176.600 -0.227 0.000 1.052 123 K CA 1.424 57.561 56.287 -0.250 0.000 0.945 123 K CB -0.244 31.953 32.500 -0.505 0.000 0.722 123 K HN 0.454 nan 8.250 nan 0.000 0.443 124 A N 0.296 122.993 122.820 -0.204 0.000 1.970 124 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 124 A C 1.981 179.490 177.584 -0.126 0.000 1.170 124 A CA 2.110 54.048 52.037 -0.164 0.000 0.645 124 A CB -0.312 18.599 19.000 -0.149 0.000 0.816 124 A HN 0.493 nan 8.150 nan 0.000 0.447 125 T N -6.382 108.100 114.554 -0.120 0.000 2.964 125 T HA 0.413 4.762 4.350 -0.001 0.000 0.249 125 T C 1.505 176.157 174.700 -0.080 0.000 1.000 125 T CA 1.156 63.200 62.100 -0.093 0.000 0.992 125 T CB 0.217 69.034 68.868 -0.086 0.000 1.087 125 T HN 1.664 nan 8.240 nan 0.000 0.489 126 G N 2.214 110.961 108.800 -0.089 0.000 2.184 126 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.264 126 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.264 126 G C 0.131 175.000 174.900 -0.053 0.000 0.975 126 G CA 0.122 45.181 45.100 -0.068 0.000 0.642 126 G HN 0.711 nan 8.290 nan 0.000 0.536 127 R N 0.782 121.247 120.500 -0.058 0.000 2.204 127 R HA 0.489 4.829 4.340 -0.001 0.000 0.341 127 R C 1.466 177.750 176.300 -0.027 0.000 1.035 127 R CA 0.358 56.438 56.100 -0.034 0.000 0.887 127 R CB 1.075 31.356 30.300 -0.031 0.000 1.114 127 R HN 0.359 nan 8.270 nan 0.000 0.473 128 S N 1.199 116.903 115.700 0.006 0.000 2.517 128 S HA 0.047 4.517 4.470 -0.001 0.000 0.214 128 S C 1.088 175.788 174.600 0.166 0.000 0.991 128 S CA -0.159 58.075 58.200 0.057 0.000 0.906 128 S CB 0.439 63.672 63.200 0.056 0.000 0.789 128 S HN 0.598 nan 8.310 nan 0.000 0.513 129 G N 1.153 110.011 108.800 0.098 0.000 2.491 129 G HA2 0.474 4.434 3.960 -0.001 0.000 0.238 129 G HA3 0.474 4.434 3.960 -0.001 0.000 0.238 129 G C -0.767 174.194 174.900 0.102 0.000 1.277 129 G CA -0.104 45.047 45.100 0.085 0.000 0.851 129 G HN 0.545 nan 8.290 nan 0.000 0.573 130 V N 2.223 122.173 119.914 0.060 0.000 2.808 130 V HA 0.418 4.537 4.120 -0.001 0.000 0.308 130 V C -0.255 175.843 176.094 0.007 0.000 1.099 130 V CA -0.702 61.614 62.300 0.026 0.000 0.920 130 V CB 1.886 33.641 31.823 -0.114 0.000 1.014 130 V HN 0.677 nan 8.190 nan 0.000 0.425 131 I N 3.271 123.852 120.570 0.019 0.000 2.354 131 I HA 0.851 5.020 4.170 -0.001 0.000 0.292 131 I C 0.371 176.500 176.117 0.020 0.000 0.989 131 I CA -0.184 61.120 61.300 0.006 0.000 1.188 131 I CB 1.660 39.676 38.000 0.028 0.000 1.342 131 I HN 0.845 nan 8.210 nan 0.000 0.457 132 A N 5.748 128.555 122.820 -0.021 0.000 2.530 132 A HA 0.819 5.139 4.320 -0.001 0.000 0.288 132 A C -1.340 176.178 177.584 -0.109 0.000 1.172 132 A CA -0.523 51.532 52.037 0.029 0.000 0.733 132 A CB 1.011 20.155 19.000 0.240 0.000 1.320 132 A HN 0.491 nan 8.150 nan 0.000 0.419 133 F N 0.930 121.004 119.950 0.207 0.000 2.399 133 F HA 0.551 5.077 4.527 -0.001 0.000 0.334 133 F C 1.210 177.062 175.800 0.086 0.000 1.097 133 F CA 0.009 58.092 58.000 0.139 0.000 1.076 133 F CB 1.627 40.768 39.000 0.234 0.000 1.162 133 F HN 0.741 nan 8.300 nan 0.000 0.495 134 A N 2.312 125.281 122.820 0.249 0.000 2.584 134 A HA 0.345 4.665 4.320 -0.001 0.000 0.239 134 A C 1.258 178.911 177.584 0.115 0.000 1.043 134 A CA 0.864 52.982 52.037 0.135 0.000 0.756 134 A CB -0.952 18.101 19.000 0.089 0.000 0.963 134 A HN 1.588 nan 8.150 nan 0.000 0.511 135 G N 0.773 109.613 108.800 0.066 0.000 2.176 135 G HA2 0.160 4.120 3.960 -0.001 0.000 0.253 135 G HA3 0.160 4.120 3.960 -0.001 0.000 0.253 135 G C 0.570 175.486 174.900 0.027 0.000 0.979 135 G CA 0.465 45.594 45.100 0.049 0.000 0.641 135 G HN 2.288 nan 8.290 nan 0.000 0.530 136 A N -0.254 122.578 122.820 0.019 0.000 2.477 136 A HA 0.583 4.902 4.320 -0.001 0.000 0.246 136 A C -0.364 177.097 177.584 -0.206 0.000 1.078 136 A CA 0.184 52.154 52.037 -0.111 0.000 0.770 136 A CB 0.378 19.360 19.000 -0.029 0.000 1.011 136 A HN 1.280 nan 8.150 nan 0.000 0.494 137 Y N 2.620 122.650 120.300 -0.450 0.000 2.388 137 Y HA 0.398 4.948 4.550 -0.001 0.000 0.328 137 Y C 0.533 176.177 175.900 -0.427 0.000 0.963 137 Y CA -0.293 57.572 58.100 -0.393 0.000 1.240 137 Y CB 0.831 39.044 38.460 -0.412 0.000 1.118 137 Y HN 0.843 nan 8.280 nan 0.000 0.484 138 H N 3.247 122.139 119.070 -0.296 0.000 2.893 138 H HA 0.470 5.026 4.556 0.000 0.000 0.270 138 H C 0.690 175.857 175.328 -0.270 0.000 1.095 138 H CA 0.620 56.573 56.048 -0.158 0.000 1.186 138 H CB 1.201 30.857 29.762 -0.177 0.000 1.562 138 H HN 0.801 nan 8.280 nan 0.000 0.536 139 G N -0.612 107.877 108.800 -0.519 0.000 2.361 139 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.305 139 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.305 139 G C -0.873 173.757 174.900 -0.451 0.000 1.367 139 G CA -0.191 44.702 45.100 -0.344 0.000 0.951 139 G HN 0.156 nan 8.290 nan 0.000 0.615 140 C N 1.589 120.783 119.300 -0.178 0.000 2.742 140 C HA 0.695 5.155 4.460 -0.001 0.000 0.283 140 C C 1.259 176.199 174.990 -0.084 0.000 1.451 140 C CA 0.726 59.672 59.018 -0.121 0.000 1.785 140 C CB -2.092 25.651 27.740 0.007 0.000 2.664 140 C HN 1.107 nan 8.230 nan 0.000 0.544 141 T N -2.610 111.884 114.554 -0.101 0.000 2.943 141 T HA 0.432 4.782 4.350 -0.001 0.000 0.284 141 T C 1.257 175.894 174.700 -0.105 0.000 1.015 141 T CA -0.411 61.650 62.100 -0.066 0.000 1.042 141 T CB 1.477 70.334 68.868 -0.019 0.000 1.055 141 T HN -0.054 nan 8.240 nan 0.000 0.500 142 V N 2.204 122.076 119.914 -0.070 0.000 2.282 142 V HA -0.113 4.007 4.120 -0.001 0.000 0.249 142 V C 2.858 178.893 176.094 -0.098 0.000 1.057 142 V CA 2.573 64.827 62.300 -0.076 0.000 1.032 142 V CB -1.460 30.339 31.823 -0.040 0.000 0.645 142 V HN 1.122 nan 8.190 nan 0.000 0.447 143 G N -0.395 108.366 108.800 -0.065 0.000 2.422 143 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.218 143 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.218 143 G C 1.763 176.566 174.900 -0.162 0.000 1.140 143 G CA 1.215 46.298 45.100 -0.029 0.000 0.775 143 G HN 0.670 nan 8.290 nan 0.000 0.545 144 S N -0.566 114.955 115.700 -0.299 0.000 2.486 144 S HA 0.186 4.656 4.470 -0.001 0.000 0.220 144 S C 2.205 176.265 174.600 -0.901 0.000 1.011 144 S CA 0.217 58.020 58.200 -0.662 0.000 0.921 144 S CB -0.099 62.898 63.200 -0.339 0.000 0.785 144 S HN 0.250 nan 8.310 nan 0.000 0.517 145 M N 1.452 120.729 119.600 -0.538 0.000 2.394 145 M HA 0.192 4.671 4.480 -0.001 0.000 0.264 145 M C 2.440 178.481 176.300 -0.433 0.000 1.073 145 M CA 0.932 55.960 55.300 -0.453 0.000 1.111 145 M CB -0.434 32.001 32.600 -0.274 0.000 1.401 145 M HN 0.557 nan 8.290 nan 0.000 0.448 146 A N 0.596 123.154 122.820 -0.436 0.000 2.024 146 A HA -0.149 4.171 4.320 -0.001 0.000 0.220 146 A C 1.325 178.770 177.584 -0.231 0.000 1.164 146 A CA 1.340 53.220 52.037 -0.262 0.000 0.643 146 A CB -0.749 18.173 19.000 -0.131 0.000 0.806 146 A HN 0.686 nan 8.150 nan 0.000 0.451 147 F N -2.749 117.009 119.950 -0.320 0.000 2.775 147 F HA 0.573 5.100 4.527 0.001 0.000 0.313 147 F C 0.253 175.956 175.800 -0.163 0.000 1.121 147 F CA -0.842 56.966 58.000 -0.321 0.000 1.206 147 F CB -0.545 38.107 39.000 -0.581 0.000 1.052 147 F HN -0.127 nan 8.300 nan 0.000 0.524 148 S N 0.389 115.917 115.700 -0.286 0.000 2.693 148 S HA 0.671 5.140 4.470 -0.001 0.000 0.276 148 S C 1.030 175.583 174.600 -0.079 0.000 1.192 148 S CA -0.046 58.051 58.200 -0.170 0.000 0.994 148 S CB 1.291 64.270 63.200 -0.367 0.000 1.012 148 S HN 0.474 nan 8.310 nan 0.000 0.550 149 G N -0.637 108.138 108.800 -0.041 0.000 3.443 149 G HA2 0.137 4.097 3.960 -0.001 0.000 0.252 149 G HA3 0.137 4.097 3.960 -0.001 0.000 0.252 149 G C 0.107 175.018 174.900 0.018 0.000 1.015 149 G CA -0.156 44.944 45.100 0.000 0.000 0.891 149 G HN 0.690 nan 8.290 nan 0.000 0.510 150 H N 1.145 120.160 119.070 -0.092 0.000 2.581 150 H HA 0.156 4.712 4.556 -0.000 0.000 0.369 150 H C 2.032 177.330 175.328 -0.051 0.000 1.351 150 H CA 0.602 56.613 56.048 -0.062 0.000 1.434 150 H CB 1.635 31.417 29.762 0.033 0.000 1.558 150 H HN 0.166 nan 8.280 nan 0.000 0.608 151 S N 0.892 116.204 115.700 -0.647 0.000 2.402 151 S HA -0.116 4.354 4.470 -0.001 0.000 0.229 151 S C 2.087 176.629 174.600 -0.097 0.000 1.021 151 S CA 1.119 59.105 58.200 -0.356 0.000 0.974 151 S CB -0.607 62.329 63.200 -0.439 0.000 0.800 151 S HN 0.401 nan 8.310 nan 0.000 0.484 152 V N 2.915 122.877 119.914 0.081 0.000 2.490 152 V HA -0.151 3.969 4.120 -0.001 0.000 0.250 152 V C 2.655 178.780 176.094 0.052 0.000 1.061 152 V CA 1.918 64.336 62.300 0.196 0.000 1.064 152 V CB -0.781 31.312 31.823 0.451 0.000 0.670 152 V HN 0.696 nan 8.190 nan 0.000 0.461 153 Q N -0.169 119.629 119.800 -0.004 0.000 2.319 153 Q HA 0.259 4.599 4.340 -0.001 0.000 0.202 153 Q C 2.062 178.019 176.000 -0.072 0.000 0.896 153 Q CA 0.877 56.630 55.803 -0.085 0.000 0.942 153 Q CB -0.139 28.496 28.738 -0.172 0.000 1.083 153 Q HN 0.536 nan 8.270 nan 0.000 0.510 154 A N 2.126 124.913 122.820 -0.055 0.000 1.978 154 A HA -0.176 4.143 4.320 -0.001 0.000 0.220 154 A C 1.554 179.113 177.584 -0.041 0.000 1.170 154 A CA 1.522 53.528 52.037 -0.052 0.000 0.636 154 A CB -0.215 18.751 19.000 -0.057 0.000 0.810 154 A HN 0.208 nan 8.150 nan 0.000 0.448 155 D N -0.558 119.820 120.400 -0.036 0.000 2.358 155 D HA 0.426 5.066 4.640 -0.001 0.000 0.224 155 D C 0.279 176.558 176.300 -0.035 0.000 1.123 155 D CA 0.548 54.530 54.000 -0.030 0.000 0.833 155 D CB 0.279 41.067 40.800 -0.021 0.000 0.946 155 D HN 0.433 nan 8.370 nan 0.000 0.505 156 A N 0.248 123.039 122.820 -0.049 0.000 2.322 156 A HA 0.704 5.023 4.320 -0.001 0.000 0.327 156 A C -0.121 177.430 177.584 -0.055 0.000 1.134 156 A CA -0.600 51.403 52.037 -0.057 0.000 0.831 156 A CB 1.255 20.206 19.000 -0.081 0.000 1.288 156 A HN 0.096 nan 8.150 nan 0.000 0.472 157 A N 1.891 124.682 122.820 -0.048 0.000 2.522 157 A HA 0.470 4.790 4.320 -0.001 0.000 0.256 157 A C 0.114 177.669 177.584 -0.048 0.000 1.086 157 A CA 0.031 52.046 52.037 -0.037 0.000 0.763 157 A CB -0.264 18.721 19.000 -0.024 0.000 1.024 157 A HN 0.546 nan 8.150 nan 0.000 0.502 158 K N 1.818 122.196 120.400 -0.038 0.000 2.118 158 K HA 0.537 4.856 4.320 -0.001 0.000 0.267 158 K C 0.426 177.019 176.600 -0.013 0.000 0.991 158 K CA -0.251 56.011 56.287 -0.041 0.000 0.916 158 K CB 1.458 33.938 32.500 -0.034 0.000 1.041 158 K HN 0.779 nan 8.250 nan 0.000 0.455 159 A N 2.038 124.853 122.820 -0.009 0.000 2.565 159 A HA -0.069 4.251 4.320 -0.001 0.000 0.237 159 A C 0.086 177.692 177.584 0.036 0.000 1.053 159 A CA 0.085 52.142 52.037 0.035 0.000 0.755 159 A CB -0.337 18.678 19.000 0.024 0.000 0.980 159 A HN 0.712 nan 8.150 nan 0.000 0.506 160 D N 1.289 121.720 120.400 0.052 0.000 2.424 160 D HA 0.412 5.051 4.640 -0.001 0.000 0.244 160 D C 1.275 177.606 176.300 0.052 0.000 1.134 160 D CA 1.545 55.571 54.000 0.043 0.000 0.881 160 D CB 0.268 41.093 40.800 0.042 0.000 1.191 160 D HN 1.205 nan 8.370 nan 0.000 0.445 161 G N 3.006 111.828 108.800 0.037 0.000 2.136 161 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.242 161 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.242 161 G C 0.218 175.137 174.900 0.031 0.000 0.989 161 G CA -0.099 45.022 45.100 0.036 0.000 0.682 161 G HN 0.543 nan 8.290 nan 0.000 0.522 162 L N 0.566 121.803 121.223 0.022 0.000 2.410 162 L HA 0.600 4.940 4.340 -0.001 0.000 0.273 162 L C 0.262 177.137 176.870 0.009 0.000 1.152 162 L CA -0.165 54.682 54.840 0.012 0.000 0.855 162 L CB 0.557 42.621 42.059 0.008 0.000 1.129 162 L HN 0.184 nan 8.230 nan 0.000 0.463 163 I N 5.886 126.459 120.570 0.005 0.000 2.418 163 I HA 0.316 4.485 4.170 -0.001 0.000 0.287 163 I C -0.600 175.513 176.117 -0.006 0.000 1.008 163 I CA -0.363 60.936 61.300 -0.001 0.000 1.104 163 I CB 1.878 39.872 38.000 -0.009 0.000 1.264 163 I HN 0.444 nan 8.210 nan 0.000 0.438 164 L N 7.225 128.449 121.223 0.002 0.000 2.296 164 L HA 0.565 4.905 4.340 -0.001 0.000 0.286 164 L C -0.694 176.180 176.870 0.006 0.000 1.023 164 L CA -0.581 54.265 54.840 0.009 0.000 0.812 164 L CB 1.421 43.496 42.059 0.027 0.000 1.223 164 L HN 0.412 nan 8.230 nan 0.000 0.421 165 L N 4.732 125.964 121.223 0.014 0.000 2.325 165 L HA 0.536 4.875 4.340 -0.001 0.000 0.278 165 L C -2.242 174.738 176.870 0.184 0.000 1.023 165 L CA -2.060 52.820 54.840 0.067 0.000 0.811 165 L CB 1.956 44.069 42.059 0.090 0.000 1.249 165 L HN 0.293 nan 8.230 nan 0.000 0.431 166 P HA -0.045 nan 4.420 nan 0.000 0.268 166 P C -1.171 176.152 177.300 0.038 0.000 1.205 166 P CA 0.020 63.083 63.100 -0.061 0.000 0.771 166 P CB 0.229 31.659 31.700 -0.451 0.000 0.858 167 Y N 5.478 125.688 120.300 -0.149 0.000 2.359 167 Y HA 0.177 4.727 4.550 -0.001 0.000 0.330 167 Y C -1.449 174.183 175.900 -0.446 0.000 1.143 167 Y CA -1.979 55.837 58.100 -0.473 0.000 1.318 167 Y CB 0.285 38.503 38.460 -0.403 0.000 1.234 167 Y HN 0.349 nan 8.280 nan 0.000 0.522 168 P HA -0.044 nan 4.420 nan 0.000 0.258 168 P C -1.038 176.010 177.300 -0.419 0.000 1.563 168 P CA 0.266 62.846 63.100 -0.867 0.000 1.241 168 P CB -0.062 30.701 31.700 -1.561 0.000 1.811 169 D N 4.071 124.391 120.400 -0.133 0.000 2.359 169 D HA 0.179 4.818 4.640 -0.001 0.000 0.230 169 D C -1.485 174.830 176.300 0.024 0.000 1.118 169 D CA -2.554 51.459 54.000 0.021 0.000 0.844 169 D CB 1.249 42.106 40.800 0.094 0.000 1.059 169 D HN 0.032 nan 8.370 nan 0.000 0.493 170 P HA -0.163 nan 4.420 nan 0.000 0.216 170 P C 1.047 178.409 177.300 0.104 0.000 1.150 170 P CA 0.906 64.040 63.100 0.056 0.000 0.837 170 P CB 0.025 31.766 31.700 0.068 0.000 0.786 171 Y N 0.469 120.775 120.300 0.010 0.000 2.373 171 Y HA -0.001 4.548 4.550 -0.001 0.000 0.293 171 Y C 0.798 176.708 175.900 0.017 0.000 1.129 171 Y CA 1.043 59.153 58.100 0.016 0.000 1.226 171 Y CB 0.166 38.640 38.460 0.022 0.000 1.000 171 Y HN -0.174 nan 8.280 nan 0.000 0.549 172 R N 0.324 120.854 120.500 0.051 0.000 2.674 172 R HA 0.266 4.605 4.340 -0.001 0.000 0.270 172 R C -2.871 173.444 176.300 0.024 0.000 1.492 172 R CA -1.758 54.339 56.100 -0.005 0.000 1.624 172 R CB 0.387 30.721 30.300 0.056 0.000 1.307 172 R HN 0.046 nan 8.270 nan 0.000 0.683 173 P HA -0.141 nan 4.420 nan 0.000 0.264 173 P C -0.675 176.661 177.300 0.060 0.000 1.193 173 P CA 0.020 63.135 63.100 0.024 0.000 0.763 173 P CB 0.253 31.951 31.700 -0.003 0.000 0.810 174 Y N 4.407 124.692 120.300 -0.025 0.000 2.729 174 Y HA -0.106 4.444 4.550 -0.000 0.000 0.331 174 Y C 1.412 177.316 175.900 0.007 0.000 1.208 174 Y CA 0.031 58.129 58.100 -0.002 0.000 1.521 174 Y CB 0.086 38.550 38.460 0.006 0.000 1.233 174 Y HN 0.432 nan 8.280 nan 0.000 0.539 175 R N 3.846 124.026 120.500 -0.533 0.000 3.770 175 R HA -0.353 3.987 4.340 -0.001 0.000 0.305 175 R C 0.524 176.687 176.300 -0.228 0.000 1.184 175 R CA 0.990 56.790 56.100 -0.500 0.000 0.823 175 R CB -1.778 28.046 30.300 -0.794 0.000 1.285 175 R HN 0.994 nan 8.270 nan 0.000 0.499 176 N N -0.282 118.336 118.700 -0.136 0.000 2.690 176 N HA -0.243 4.496 4.740 -0.001 0.000 0.249 176 N C -0.851 174.627 175.510 -0.054 0.000 1.125 176 N CA 1.653 54.656 53.050 -0.077 0.000 0.794 176 N CB -0.459 37.986 38.487 -0.070 0.000 1.152 176 N HN 0.560 nan 8.380 nan 0.000 0.571 177 D N -0.581 119.788 120.400 -0.051 0.000 2.393 177 D HA 0.250 4.890 4.640 -0.001 0.000 0.232 177 D C -1.521 174.790 176.300 0.019 0.000 1.192 177 D CA -2.087 51.908 54.000 -0.008 0.000 0.882 177 D CB 0.926 41.730 40.800 0.006 0.000 1.038 177 D HN 0.146 nan 8.370 nan 0.000 0.499 178 P HA -0.071 nan 4.420 nan 0.000 0.223 178 P C 1.196 178.519 177.300 0.038 0.000 1.151 178 P CA 0.912 64.023 63.100 0.018 0.000 0.787 178 P CB 0.061 31.769 31.700 0.014 0.000 0.788 179 T N -4.762 109.827 114.554 0.058 0.000 2.995 179 T HA 0.127 4.477 4.350 -0.001 0.000 0.269 179 T C 1.733 176.526 174.700 0.156 0.000 1.091 179 T CA 0.968 63.122 62.100 0.091 0.000 1.128 179 T CB -1.185 67.733 68.868 0.084 0.000 0.891 179 T HN 0.227 nan 8.240 nan 0.000 0.492 180 G N 1.218 110.111 108.800 0.155 0.000 2.159 180 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.256 180 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.256 180 G C 0.549 175.676 174.900 0.379 0.000 0.977 180 G CA 0.388 45.645 45.100 0.262 0.000 0.652 180 G HN 0.501 nan 8.290 nan 0.000 0.531 181 D N 0.597 121.135 120.400 0.230 0.000 2.144 181 D HA 0.057 4.697 4.640 -0.001 0.000 0.199 181 D C 2.664 179.079 176.300 0.191 0.000 0.984 181 D CA 1.580 55.685 54.000 0.174 0.000 0.834 181 D CB -0.534 40.329 40.800 0.106 0.000 0.955 181 D HN 0.717 nan 8.370 nan 0.000 0.465 182 A N 0.516 123.462 122.820 0.210 0.000 1.972 182 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 182 A C 2.314 180.122 177.584 0.373 0.000 1.169 182 A CA 0.854 53.040 52.037 0.248 0.000 0.635 182 A CB -0.590 18.516 19.000 0.177 0.000 0.810 182 A HN 0.231 nan 8.150 nan 0.000 0.446 183 I N -0.651 120.162 120.570 0.405 0.000 2.286 183 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 183 I C 2.152 178.451 176.117 0.303 0.000 1.104 183 I CA 0.865 62.367 61.300 0.336 0.000 1.397 183 I CB -0.303 37.918 38.000 0.369 0.000 1.072 183 I HN 0.243 nan 8.210 nan 0.000 0.417 184 L N 0.034 121.423 121.223 0.276 0.000 2.201 184 L HA -0.129 4.211 4.340 -0.001 0.000 0.212 184 L C 2.514 179.440 176.870 0.092 0.000 1.105 184 L CA 1.118 56.032 54.840 0.124 0.000 0.775 184 L CB -0.881 41.173 42.059 -0.009 0.000 0.913 184 L HN 0.237 nan 8.230 nan 0.000 0.440 185 T N 0.130 114.756 114.554 0.121 0.000 2.777 185 T HA -0.134 4.215 4.350 -0.001 0.000 0.266 185 T C 1.946 176.706 174.700 0.100 0.000 1.040 185 T CA 0.892 63.051 62.100 0.098 0.000 1.141 185 T CB -0.064 68.869 68.868 0.108 0.000 0.868 185 T HN 0.207 nan 8.240 nan 0.000 0.444 186 L N 0.774 122.081 121.223 0.140 0.000 2.056 186 L HA 0.012 4.351 4.340 -0.001 0.000 0.207 186 L C 2.407 179.319 176.870 0.070 0.000 1.078 186 L CA 1.241 56.151 54.840 0.118 0.000 0.749 186 L CB -0.469 41.667 42.059 0.128 0.000 0.901 186 L HN 0.307 nan 8.230 nan 0.000 0.433 187 L N -0.510 120.760 121.223 0.078 0.000 2.013 187 L HA -0.300 4.039 4.340 -0.001 0.000 0.212 187 L C 2.440 179.290 176.870 -0.034 0.000 1.073 187 L CA 2.114 56.975 54.840 0.035 0.000 0.753 187 L CB -0.434 41.667 42.059 0.069 0.000 0.890 187 L HN 0.323 nan 8.230 nan 0.000 0.432 188 T N -0.462 114.081 114.554 -0.018 0.000 2.746 188 T HA -0.205 4.145 4.350 -0.001 0.000 0.267 188 T C 1.599 176.292 174.700 -0.012 0.000 1.039 188 T CA 1.618 63.700 62.100 -0.030 0.000 1.142 188 T CB -0.122 68.751 68.868 0.007 0.000 0.866 188 T HN 0.466 nan 8.240 nan 0.000 0.444 189 E N 0.418 120.625 120.200 0.012 0.000 2.204 189 E HA -0.067 4.283 4.350 -0.001 0.000 0.194 189 E C 2.364 178.968 176.600 0.006 0.000 0.989 189 E CA 0.599 57.010 56.400 0.018 0.000 0.824 189 E CB 0.080 29.801 29.700 0.036 0.000 0.756 189 E HN 0.232 nan 8.360 nan 0.000 0.477 190 K N 0.479 120.876 120.400 -0.005 0.000 2.031 190 K HA -0.076 4.244 4.320 -0.001 0.000 0.205 190 K C 2.048 178.627 176.600 -0.035 0.000 1.049 190 K CA 0.585 56.864 56.287 -0.013 0.000 0.939 190 K CB -0.285 32.207 32.500 -0.014 0.000 0.717 190 K HN 0.091 nan 8.250 nan 0.000 0.438 191 L N 0.886 122.063 121.223 -0.077 0.000 2.127 191 L HA -0.103 4.236 4.340 -0.001 0.000 0.211 191 L C 2.116 178.968 176.870 -0.030 0.000 1.089 191 L CA 1.595 56.370 54.840 -0.109 0.000 0.757 191 L CB -1.073 40.810 42.059 -0.294 0.000 0.899 191 L HN 0.108 nan 8.230 nan 0.000 0.434 192 A N -1.644 121.173 122.820 -0.006 0.000 2.238 192 A HA 0.365 4.685 4.320 -0.001 0.000 0.210 192 A C 2.087 179.679 177.584 0.013 0.000 1.179 192 A CA 0.680 52.729 52.037 0.019 0.000 0.827 192 A CB -0.360 18.657 19.000 0.029 0.000 0.856 192 A HN 0.250 nan 8.150 nan 0.000 0.488 193 A N -0.782 122.042 122.820 0.007 0.000 2.278 193 A HA 0.515 4.835 4.320 -0.001 0.000 0.212 193 A C 0.400 177.988 177.584 0.007 0.000 1.213 193 A CA 0.278 52.320 52.037 0.009 0.000 0.840 193 A CB -0.196 18.809 19.000 0.010 0.000 0.866 193 A HN 0.432 nan 8.150 nan 0.000 0.489 194 V N 0.363 120.280 119.914 0.006 0.000 2.925 194 V HA 0.412 4.531 4.120 -0.001 0.000 0.311 194 V C -2.716 173.384 176.094 0.010 0.000 1.104 194 V CA -2.111 60.193 62.300 0.006 0.000 0.954 194 V CB 2.430 34.252 31.823 -0.001 0.000 1.022 194 V HN 0.172 nan 8.190 nan 0.000 0.427 195 P HA 0.181 nan 4.420 nan 0.000 0.264 195 P C -0.502 176.807 177.300 0.016 0.000 1.183 195 P CA 0.207 63.314 63.100 0.011 0.000 0.763 195 P CB 0.375 32.079 31.700 0.008 0.000 0.807 196 A N 3.304 126.135 122.820 0.020 0.000 2.531 196 A HA 0.401 4.721 4.320 -0.001 0.000 0.236 196 A C 1.594 179.188 177.584 0.016 0.000 1.062 196 A CA 0.621 52.675 52.037 0.028 0.000 0.760 196 A CB -1.154 17.855 19.000 0.015 0.000 0.995 196 A HN 0.922 nan 8.150 nan 0.000 0.501 197 G N 1.068 109.882 108.800 0.022 0.000 2.168 197 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.263 197 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.263 197 G C 1.137 176.037 174.900 0.001 0.000 0.977 197 G CA 1.403 46.506 45.100 0.005 0.000 0.659 197 G HN 2.074 nan 8.290 nan 0.000 0.533 198 S N -0.839 114.865 115.700 0.006 0.000 2.446 198 S HA 0.331 4.800 4.470 -0.001 0.000 0.225 198 S C 1.106 175.710 174.600 0.006 0.000 1.016 198 S CA 0.463 58.666 58.200 0.005 0.000 0.943 198 S CB 0.275 63.480 63.200 0.008 0.000 0.786 198 S HN 0.431 nan 8.310 nan 0.000 0.508 199 I N 2.883 123.455 120.570 0.002 0.000 2.396 199 I HA 0.329 4.499 4.170 -0.001 0.000 0.289 199 I C 1.568 177.681 176.117 -0.006 0.000 1.056 199 I CA -0.039 61.261 61.300 0.001 0.000 1.365 199 I CB 0.276 38.261 38.000 -0.025 0.000 1.407 199 I HN 0.314 nan 8.210 nan 0.000 0.509 200 G N 5.067 113.872 108.800 0.008 0.000 2.545 200 G HA2 0.368 4.328 3.960 -0.001 0.000 0.212 200 G HA3 0.368 4.328 3.960 -0.001 0.000 0.212 200 G C 0.484 175.368 174.900 -0.027 0.000 1.144 200 G CA 0.556 45.647 45.100 -0.015 0.000 0.813 200 G HN 0.698 nan 8.290 nan 0.000 0.531 201 A N -0.914 121.907 122.820 0.003 0.000 2.539 201 A HA 0.838 5.157 4.320 -0.001 0.000 0.296 201 A C -1.050 176.514 177.584 -0.032 0.000 1.073 201 A CA -0.004 52.008 52.037 -0.042 0.000 0.700 201 A CB 1.603 20.607 19.000 0.007 0.000 1.296 201 A HN 1.134 nan 8.150 nan 0.000 0.405 202 A N 0.949 123.710 122.820 -0.098 0.000 2.357 202 A HA 0.719 5.038 4.320 -0.001 0.000 0.295 202 A C -1.395 176.165 177.584 -0.040 0.000 1.121 202 A CA -0.314 51.731 52.037 0.013 0.000 0.742 202 A CB 0.251 19.280 19.000 0.048 0.000 1.181 202 A HN 0.690 nan 8.150 nan 0.000 0.454 203 F N 2.174 122.097 119.950 -0.044 0.000 2.411 203 F HA 0.572 5.100 4.527 0.001 0.000 0.355 203 F C -0.004 175.933 175.800 0.229 0.000 1.117 203 F CA -0.170 57.812 58.000 -0.030 0.000 1.139 203 F CB 1.447 40.223 39.000 -0.373 0.000 1.120 203 F HN 0.352 nan 8.300 nan 0.000 0.493 204 I N 3.255 124.098 120.570 0.454 0.000 2.436 204 I HA 0.223 4.393 4.170 -0.001 0.000 0.289 204 I C -0.531 175.928 176.117 0.569 0.000 1.010 204 I CA -0.494 61.152 61.300 0.576 0.000 1.098 204 I CB 1.756 40.065 38.000 0.514 0.000 1.266 204 I HN 0.483 nan 8.210 nan 0.000 0.434 205 E N 7.970 128.504 120.200 0.557 0.000 2.146 205 E HA 0.239 4.588 4.350 -0.001 0.000 0.282 205 E C -1.664 175.163 176.600 0.378 0.000 0.989 205 E CA -1.552 55.075 56.400 0.379 0.000 0.799 205 E CB 1.149 30.959 29.700 0.183 0.000 1.088 205 E HN 0.352 nan 8.360 nan 0.000 0.397 206 P HA -0.028 nan 4.420 nan 0.000 0.225 206 P C 0.118 177.583 177.300 0.275 0.000 1.156 206 P CA 0.957 64.274 63.100 0.361 0.000 0.787 206 P CB 0.624 32.543 31.700 0.364 0.000 0.802 207 I N -0.178 120.511 120.570 0.199 0.000 2.512 207 I HA 0.234 4.403 4.170 -0.001 0.000 0.287 207 I C 0.090 176.204 176.117 -0.006 0.000 1.069 207 I CA -0.812 60.555 61.300 0.112 0.000 1.056 207 I CB 2.547 40.591 38.000 0.072 0.000 1.229 207 I HN -0.269 nan 8.210 nan 0.000 0.429 208 Q N 3.874 123.534 119.800 -0.232 0.000 2.281 208 Q HA 0.134 4.474 4.340 -0.001 0.000 0.267 208 Q C 0.959 176.821 176.000 -0.231 0.000 1.053 208 Q CA -0.118 55.429 55.803 -0.428 0.000 0.905 208 Q CB 1.196 29.304 28.738 -1.050 0.000 1.195 208 Q HN 0.919 nan 8.270 nan 0.000 0.398 209 S N 3.260 118.866 115.700 -0.157 0.000 2.354 209 S HA -0.122 4.348 4.470 -0.001 0.000 0.200 209 S C 0.897 175.396 174.600 -0.167 0.000 1.055 209 S CA 1.138 59.270 58.200 -0.113 0.000 1.077 209 S CB -0.271 62.873 63.200 -0.093 0.000 0.992 209 S HN 0.646 nan 8.310 nan 0.000 0.423 210 D N 1.913 122.136 120.400 -0.295 0.000 2.310 210 D HA 0.113 4.753 4.640 -0.001 0.000 0.212 210 D C 1.931 178.077 176.300 -0.257 0.000 0.965 210 D CA 1.002 54.728 54.000 -0.456 0.000 0.879 210 D CB -0.874 39.258 40.800 -1.113 0.000 0.921 210 D HN 0.597 nan 8.370 nan 0.000 0.510 211 G N -0.497 108.194 108.800 -0.182 0.000 2.559 211 G HA2 0.147 4.106 3.960 -0.001 0.000 0.216 211 G HA3 0.147 4.106 3.960 -0.001 0.000 0.216 211 G C 1.053 175.893 174.900 -0.100 0.000 1.126 211 G CA 0.595 45.626 45.100 -0.115 0.000 0.778 211 G HN 0.456 nan 8.290 nan 0.000 0.543 212 G N -0.669 108.072 108.800 -0.099 0.000 2.192 212 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.152 212 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.152 212 G C 0.328 175.209 174.900 -0.032 0.000 1.057 212 G CA -0.190 44.884 45.100 -0.043 0.000 0.748 212 G HN 0.933 nan 8.290 nan 0.000 0.488 213 L N -0.215 120.981 121.223 -0.045 0.000 3.795 213 L HA -0.162 4.178 4.340 -0.001 0.000 0.489 213 L C 0.189 177.050 176.870 -0.015 0.000 1.259 213 L CA 1.099 55.930 54.840 -0.015 0.000 0.765 213 L CB -1.259 40.822 42.059 0.038 0.000 1.519 213 L HN 0.504 nan 8.230 nan 0.000 0.842 214 I N 0.932 121.468 120.570 -0.057 0.000 2.304 214 I HA 0.223 4.392 4.170 -0.001 0.000 0.291 214 I C 0.698 176.874 176.117 0.099 0.000 1.018 214 I CA -0.721 60.584 61.300 0.009 0.000 1.260 214 I CB 1.420 39.419 38.000 -0.001 0.000 1.390 214 I HN -0.065 nan 8.210 nan 0.000 0.475 215 V N 9.074 129.042 119.914 0.090 0.000 2.432 215 V HA 0.202 4.322 4.120 -0.001 0.000 0.271 215 V C -1.703 174.441 176.094 0.084 0.000 1.046 215 V CA -1.383 60.971 62.300 0.091 0.000 0.945 215 V CB 0.612 32.458 31.823 0.038 0.000 0.992 215 V HN 0.609 nan 8.190 nan 0.000 0.471 216 P HA 0.278 nan 4.420 nan 0.000 0.272 216 P C -2.756 174.492 177.300 -0.087 0.000 1.240 216 P CA -1.807 61.186 63.100 -0.177 0.000 0.791 216 P CB -0.132 31.347 31.700 -0.368 0.000 0.978 217 P HA 0.047 nan 4.420 nan 0.000 0.266 217 P C -0.272 177.072 177.300 0.073 0.000 1.195 217 P CA 0.349 63.444 63.100 -0.008 0.000 0.768 217 P CB -0.067 31.631 31.700 -0.005 0.000 0.838 218 D N 1.799 122.250 120.400 0.084 0.000 2.488 218 D HA 0.223 4.863 4.640 -0.001 0.000 0.238 218 D C 1.438 177.820 176.300 0.136 0.000 1.138 218 D CA 1.556 55.622 54.000 0.110 0.000 0.873 218 D CB -0.164 40.691 40.800 0.091 0.000 1.183 218 D HN 0.640 nan 8.370 nan 0.000 0.458 219 G N 2.825 111.717 108.800 0.154 0.000 2.245 219 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.264 219 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.264 219 G C 0.761 175.747 174.900 0.142 0.000 0.985 219 G CA 0.446 45.629 45.100 0.139 0.000 0.625 219 G HN 0.588 nan 8.290 nan 0.000 0.536 220 F N 1.079 121.043 119.950 0.024 0.000 2.113 220 F HA 0.185 4.712 4.527 -0.001 0.000 0.297 220 F C 2.555 178.361 175.800 0.010 0.000 1.103 220 F CA 2.158 60.159 58.000 0.001 0.000 1.248 220 F CB -0.209 38.750 39.000 -0.068 0.000 0.999 220 F HN 0.187 nan 8.300 nan 0.000 0.475 221 L N 0.097 121.462 121.223 0.237 0.000 2.083 221 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 221 L C 2.676 179.383 176.870 -0.272 0.000 1.083 221 L CA 1.448 56.316 54.840 0.046 0.000 0.752 221 L CB -0.730 41.401 42.059 0.119 0.000 0.899 221 L HN 0.145 nan 8.230 nan 0.000 0.433 222 R N 0.822 121.258 120.500 -0.107 0.000 2.073 222 R HA -0.191 4.149 4.340 -0.001 0.000 0.234 222 R C 2.289 178.515 176.300 -0.123 0.000 1.134 222 R CA 1.569 57.623 56.100 -0.077 0.000 0.952 222 R CB -0.005 30.357 30.300 0.105 0.000 0.850 222 R HN 0.284 nan 8.270 nan 0.000 0.433 223 K N -0.489 119.831 120.400 -0.132 0.000 2.057 223 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 223 K C 1.939 178.405 176.600 -0.224 0.000 1.049 223 K CA 1.616 57.800 56.287 -0.172 0.000 0.931 223 K CB -0.302 32.077 32.500 -0.201 0.000 0.714 223 K HN 0.162 nan 8.250 nan 0.000 0.440 224 F N 1.716 121.392 119.950 -0.457 0.000 2.102 224 F HA -0.232 4.295 4.527 -0.001 0.000 0.298 224 F C 2.228 177.871 175.800 -0.262 0.000 1.105 224 F CA 1.525 59.299 58.000 -0.377 0.000 1.239 224 F CB -0.229 38.580 39.000 -0.319 0.000 0.991 224 F HN -0.018 nan 8.300 nan 0.000 0.474 225 A N -0.198 122.451 122.820 -0.286 0.000 1.978 225 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 225 A C 1.902 179.344 177.584 -0.238 0.000 1.170 225 A CA 2.054 53.899 52.037 -0.319 0.000 0.636 225 A CB -0.931 17.829 19.000 -0.401 0.000 0.810 225 A HN 0.469 nan 8.150 nan 0.000 0.448 226 D N -0.155 120.128 120.400 -0.194 0.000 2.123 226 D HA -0.058 4.581 4.640 -0.001 0.000 0.200 226 D C 1.821 178.042 176.300 -0.131 0.000 0.976 226 D CA 0.952 54.878 54.000 -0.124 0.000 0.831 226 D CB -0.270 40.477 40.800 -0.088 0.000 0.974 226 D HN 0.517 nan 8.370 nan 0.000 0.469 227 I N 0.343 120.798 120.570 -0.192 0.000 2.286 227 I HA -0.267 3.903 4.170 -0.001 0.000 0.248 227 I C 2.365 178.400 176.117 -0.136 0.000 1.115 227 I CA 0.532 61.744 61.300 -0.146 0.000 1.392 227 I CB -0.032 37.829 38.000 -0.232 0.000 1.065 227 I HN 0.072 nan 8.210 nan 0.000 0.418 228 C N 0.251 119.353 119.300 -0.331 0.000 2.473 228 C HA -0.124 4.335 4.460 -0.001 0.000 0.279 228 C C 2.868 177.787 174.990 -0.118 0.000 1.250 228 C CA 0.584 59.432 59.018 -0.284 0.000 1.713 228 C CB -0.987 26.506 27.740 -0.413 0.000 2.066 228 C HN 0.403 nan 8.230 nan 0.000 0.474 229 R N 1.290 121.722 120.500 -0.112 0.000 2.117 229 R HA -0.081 4.258 4.340 -0.001 0.000 0.243 229 R C 2.099 178.367 176.300 -0.053 0.000 1.143 229 R CA 1.683 57.743 56.100 -0.067 0.000 0.968 229 R CB -0.791 29.476 30.300 -0.055 0.000 0.863 229 R HN 0.580 nan 8.270 nan 0.000 0.444 230 A N -1.353 121.439 122.820 -0.047 0.000 2.168 230 A HA -0.075 4.245 4.320 -0.001 0.000 0.215 230 A C 0.893 178.381 177.584 -0.160 0.000 1.152 230 A CA 1.142 53.127 52.037 -0.086 0.000 0.716 230 A CB -0.327 18.623 19.000 -0.084 0.000 0.794 230 A HN 0.394 nan 8.150 nan 0.000 0.465 231 H N -1.966 117.042 119.070 -0.103 0.000 2.672 231 H HA 0.372 4.927 4.556 -0.001 0.000 0.277 231 H C 1.424 176.702 175.328 -0.083 0.000 1.074 231 H CA 0.380 56.373 56.048 -0.091 0.000 1.173 231 H CB 0.528 30.226 29.762 -0.106 0.000 1.558 231 H HN 0.498 nan 8.280 nan 0.000 0.539 232 G N 0.929 109.728 108.800 -0.003 0.000 2.148 232 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.254 232 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.254 232 G C 0.135 175.016 174.900 -0.033 0.000 0.981 232 G CA 0.221 45.305 45.100 -0.027 0.000 0.670 232 G HN 0.345 nan 8.290 nan 0.000 0.528 233 I N 1.188 121.735 120.570 -0.038 0.000 2.371 233 I HA 0.347 4.517 4.170 -0.001 0.000 0.290 233 I C 1.068 177.136 176.117 -0.082 0.000 1.028 233 I CA -0.761 60.500 61.300 -0.066 0.000 1.345 233 I CB 0.981 38.922 38.000 -0.098 0.000 1.407 233 I HN -0.025 nan 8.210 nan 0.000 0.501 234 L N 6.890 128.063 121.223 -0.083 0.000 2.416 234 L HA 0.190 4.529 4.340 -0.001 0.000 0.272 234 L C -0.208 176.593 176.870 -0.115 0.000 1.161 234 L CA -0.326 54.459 54.840 -0.092 0.000 0.845 234 L CB 0.686 42.683 42.059 -0.103 0.000 1.119 234 L HN 0.329 nan 8.230 nan 0.000 0.464 235 V N 4.712 124.580 119.914 -0.076 0.000 2.350 235 V HA 0.246 4.365 4.120 -0.001 0.000 0.276 235 V C 0.055 176.107 176.094 -0.071 0.000 1.028 235 V CA -0.553 61.725 62.300 -0.036 0.000 0.860 235 V CB 1.507 33.370 31.823 0.068 0.000 0.990 235 V HN 0.408 nan 8.190 nan 0.000 0.453 236 V N 4.503 124.291 119.914 -0.210 0.000 2.347 236 V HA 0.276 4.396 4.120 -0.001 0.000 0.280 236 V C 0.093 176.139 176.094 -0.080 0.000 1.021 236 V CA -0.484 61.616 62.300 -0.332 0.000 0.847 236 V CB 1.496 32.714 31.823 -1.010 0.000 0.990 236 V HN 0.962 nan 8.190 nan 0.000 0.444 237 C N 4.886 124.229 119.300 0.071 0.000 2.246 237 C HA 0.372 4.831 4.460 -0.001 0.000 0.329 237 C C 0.264 175.401 174.990 0.246 0.000 1.221 237 C CA -0.610 58.553 59.018 0.242 0.000 1.697 237 C CB -0.391 27.527 27.740 0.298 0.000 2.312 237 C HN 0.926 nan 8.230 nan 0.000 0.509 238 D N 3.957 124.557 120.400 0.334 0.000 2.402 238 D HA 0.115 4.754 4.640 -0.001 0.000 0.235 238 D C 0.495 176.986 176.300 0.318 0.000 1.226 238 D CA 0.371 54.591 54.000 0.367 0.000 0.918 238 D CB 0.481 41.614 40.800 0.555 0.000 1.043 238 D HN 0.712 nan 8.370 nan 0.000 0.506 239 E N 2.722 123.086 120.200 0.273 0.000 2.511 239 E HA 0.074 4.424 4.350 -0.001 0.000 0.214 239 E C 1.458 178.182 176.600 0.207 0.000 1.062 239 E CA -0.189 56.358 56.400 0.244 0.000 1.213 239 E CB 0.950 30.809 29.700 0.264 0.000 1.214 239 E HN 0.301 nan 8.360 nan 0.000 0.441 240 V N 0.926 120.967 119.914 0.212 0.000 2.295 240 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 240 V C 2.305 178.492 176.094 0.155 0.000 1.049 240 V CA 1.993 64.405 62.300 0.187 0.000 1.024 240 V CB -0.208 31.738 31.823 0.205 0.000 0.648 240 V HN 0.184 nan 8.190 nan 0.000 0.447 241 K N -0.196 120.292 120.400 0.146 0.000 2.076 241 K HA 0.022 4.342 4.320 -0.001 0.000 0.204 241 K C 1.435 178.104 176.600 0.115 0.000 1.051 241 K CA 1.311 57.671 56.287 0.121 0.000 0.949 241 K CB -0.053 32.504 32.500 0.096 0.000 0.726 241 K HN 0.242 nan 8.250 nan 0.000 0.443 242 V N 0.532 120.521 119.914 0.125 0.000 3.214 242 V HA 0.363 4.483 4.120 -0.001 0.000 0.330 242 V C 0.522 176.683 176.094 0.112 0.000 1.403 242 V CA 0.120 62.486 62.300 0.112 0.000 1.143 242 V CB 0.422 32.313 31.823 0.113 0.000 1.098 242 V HN 0.408 nan 8.190 nan 0.000 0.463 243 G N -0.966 107.905 108.800 0.118 0.000 2.531 243 G HA2 0.558 4.518 3.960 -0.001 0.000 0.313 243 G HA3 0.558 4.518 3.960 -0.001 0.000 0.313 243 G C -0.093 174.837 174.900 0.050 0.000 1.238 243 G CA -0.888 44.279 45.100 0.112 0.000 0.994 243 G HN 0.250 nan 8.290 nan 0.000 0.493 244 L N -1.084 120.135 121.223 -0.007 0.000 3.709 244 L HA -0.241 4.098 4.340 -0.001 0.000 0.626 244 L C 1.529 178.360 176.870 -0.065 0.000 1.119 244 L CA 0.410 55.206 54.840 -0.072 0.000 0.996 244 L CB -1.702 40.348 42.059 -0.015 0.000 1.327 244 L HN 1.963 nan 8.230 nan 0.000 0.808 245 A N 0.488 123.251 122.820 -0.096 0.000 4.152 245 A HA -0.356 3.964 4.320 -0.001 0.000 0.256 245 A C 1.805 179.379 177.584 -0.016 0.000 0.844 245 A CA 1.893 53.893 52.037 -0.063 0.000 1.324 245 A CB -1.134 17.831 19.000 -0.059 0.000 1.032 245 A HN 0.776 nan 8.150 nan 0.000 0.773 246 R N 0.976 121.477 120.500 0.003 0.000 2.096 246 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 246 R C 2.212 178.535 176.300 0.038 0.000 1.127 246 R CA 2.333 58.447 56.100 0.023 0.000 0.968 246 R CB -0.341 29.982 30.300 0.037 0.000 0.861 246 R HN 1.099 nan 8.270 nan 0.000 0.440 247 S N -1.608 114.128 115.700 0.061 0.000 2.561 247 S HA 0.124 4.594 4.470 -0.001 0.000 0.225 247 S C 1.322 176.023 174.600 0.168 0.000 0.977 247 S CA 0.516 58.770 58.200 0.091 0.000 0.926 247 S CB 0.539 63.829 63.200 0.151 0.000 0.769 247 S HN 0.622 nan 8.310 nan 0.000 0.533 248 G N 0.753 109.624 108.800 0.119 0.000 2.213 248 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.236 248 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.236 248 G C 0.100 175.039 174.900 0.065 0.000 0.991 248 G CA -0.158 45.008 45.100 0.110 0.000 0.629 248 G HN 0.529 nan 8.290 nan 0.000 0.517 249 R N -0.707 119.821 120.500 0.048 0.000 2.854 249 R HA 0.629 4.968 4.340 -0.001 0.000 0.271 249 R C 0.989 177.211 176.300 -0.131 0.000 0.994 249 R CA -0.613 55.419 56.100 -0.114 0.000 0.945 249 R CB 1.249 31.364 30.300 -0.308 0.000 1.194 249 R HN 0.206 nan 8.270 nan 0.000 0.476 250 L N 1.312 122.411 121.223 -0.208 0.000 1.990 250 L HA -0.117 4.223 4.340 -0.001 0.000 0.213 250 L C 0.396 176.977 176.870 -0.482 0.000 1.072 250 L CA 2.063 56.703 54.840 -0.333 0.000 0.755 250 L CB -0.255 41.569 42.059 -0.391 0.000 0.889 250 L HN 0.437 nan 8.230 nan 0.000 0.432 251 H N -2.361 116.537 119.070 -0.285 0.000 2.469 251 H HA 0.165 4.721 4.556 0.000 0.000 0.342 251 H C 0.689 175.752 175.328 -0.441 0.000 1.115 251 H CA -0.169 55.608 56.048 -0.451 0.000 1.204 251 H CB 1.389 30.556 29.762 -0.991 0.000 1.492 251 H HN 0.152 nan 8.280 nan 0.000 0.499 252 C N 3.803 123.067 119.300 -0.061 0.000 2.419 252 C HA -0.157 4.303 4.460 -0.001 0.000 0.281 252 C C 2.519 177.584 174.990 0.125 0.000 1.336 252 C CA 0.659 59.750 59.018 0.122 0.000 1.770 252 C CB -1.755 26.095 27.740 0.183 0.000 1.929 252 C HN 0.761 nan 8.230 nan 0.000 0.509 253 F N 1.332 121.345 119.950 0.105 0.000 2.365 253 F HA 0.053 4.580 4.527 -0.000 0.000 0.300 253 F C 1.831 177.570 175.800 -0.102 0.000 1.090 253 F CA 1.181 59.121 58.000 -0.101 0.000 1.408 253 F CB -1.500 37.232 39.000 -0.447 0.000 1.060 253 F HN 0.224 nan 8.300 nan 0.000 0.534 254 E N -0.024 120.014 120.200 -0.270 0.000 2.267 254 E HA -0.211 4.139 4.350 -0.001 0.000 0.197 254 E C 1.673 178.207 176.600 -0.110 0.000 0.998 254 E CA 1.271 57.567 56.400 -0.173 0.000 0.830 254 E CB -0.436 29.072 29.700 -0.319 0.000 0.751 254 E HN 0.631 nan 8.360 nan 0.000 0.491 255 H N -0.128 118.965 119.070 0.038 0.000 2.535 255 H HA 0.059 4.615 4.556 -0.000 0.000 0.273 255 H C 1.243 176.658 175.328 0.145 0.000 0.983 255 H CA 0.753 56.849 56.048 0.081 0.000 1.238 255 H CB 0.587 30.398 29.762 0.081 0.000 1.412 255 H HN 0.151 nan 8.280 nan 0.000 0.562 256 E N -0.279 120.113 120.200 0.321 0.000 2.498 256 E HA 0.122 4.472 4.350 -0.001 0.000 0.203 256 E C 1.091 177.942 176.600 0.419 0.000 1.013 256 E CA 0.293 56.936 56.400 0.405 0.000 0.927 256 E CB 0.926 30.993 29.700 0.613 0.000 1.012 256 E HN 0.482 nan 8.360 nan 0.000 0.482 257 G N 2.340 111.312 108.800 0.286 0.000 2.198 257 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.257 257 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.257 257 G C -0.091 174.994 174.900 0.309 0.000 1.042 257 G CA 0.854 46.093 45.100 0.231 0.000 0.791 257 G HN 0.293 nan 8.290 nan 0.000 0.502 258 F N -2.129 117.895 119.950 0.122 0.000 2.645 258 F HA 0.793 5.319 4.527 -0.001 0.000 0.310 258 F C -0.806 174.986 175.800 -0.013 0.000 1.102 258 F CA -2.046 55.986 58.000 0.053 0.000 0.952 258 F CB 1.377 40.413 39.000 0.060 0.000 1.326 258 F HN 0.176 nan 8.300 nan 0.000 0.456 259 V N 3.607 123.360 119.914 -0.269 0.000 2.417 259 V HA 0.543 4.662 4.120 -0.001 0.000 0.291 259 V C -2.100 173.745 176.094 -0.415 0.000 1.024 259 V CA -1.729 60.168 62.300 -0.671 0.000 0.861 259 V CB 1.604 33.128 31.823 -0.498 0.000 0.985 259 V HN 0.743 nan 8.190 nan 0.000 0.436 260 P HA 0.251 nan 4.420 nan 0.000 0.276 260 P C -0.016 177.292 177.300 0.013 0.000 1.244 260 P CA -0.246 62.798 63.100 -0.093 0.000 0.801 260 P CB 1.294 32.937 31.700 -0.095 0.000 1.006 261 D N 0.628 121.066 120.400 0.063 0.000 2.144 261 D HA -0.000 4.639 4.640 -0.001 0.000 0.200 261 D C 0.705 177.079 176.300 0.123 0.000 0.978 261 D CA 1.561 55.627 54.000 0.109 0.000 0.833 261 D CB 0.219 41.035 40.800 0.027 0.000 0.961 261 D HN 0.376 nan 8.370 nan 0.000 0.470 262 I N 0.721 121.289 120.570 -0.004 0.000 2.533 262 I HA 0.201 4.370 4.170 -0.001 0.000 0.290 262 I C -1.090 174.950 176.117 -0.128 0.000 1.056 262 I CA -0.898 60.345 61.300 -0.095 0.000 1.057 262 I CB 2.884 40.804 38.000 -0.132 0.000 1.240 262 I HN -0.226 nan 8.210 nan 0.000 0.423 263 L N 7.848 128.929 121.223 -0.237 0.000 2.313 263 L HA 0.636 4.975 4.340 -0.001 0.000 0.283 263 L C -0.899 175.940 176.870 -0.052 0.000 1.013 263 L CA -0.401 54.360 54.840 -0.131 0.000 0.816 263 L CB 1.682 43.594 42.059 -0.245 0.000 1.236 263 L HN 0.308 nan 8.230 nan 0.000 0.419 264 V N 6.112 126.068 119.914 0.070 0.000 2.398 264 V HA 0.525 4.645 4.120 -0.001 0.000 0.286 264 V C -0.342 175.853 176.094 0.169 0.000 1.026 264 V CA -0.607 61.770 62.300 0.128 0.000 0.868 264 V CB 1.370 33.310 31.823 0.196 0.000 0.982 264 V HN 0.494 nan 8.190 nan 0.000 0.443 265 L N 3.558 124.879 121.223 0.163 0.000 2.323 265 L HA 1.063 5.402 4.340 -0.001 0.000 0.265 265 L C 0.535 177.515 176.870 0.184 0.000 1.012 265 L CA 0.232 55.176 54.840 0.173 0.000 0.820 265 L CB 1.695 43.850 42.059 0.159 0.000 1.334 265 L HN 0.858 nan 8.230 nan 0.000 0.427 266 G N -0.223 108.679 108.800 0.170 0.000 2.393 266 G HA2 0.334 4.293 3.960 -0.001 0.000 0.264 266 G HA3 0.334 4.293 3.960 -0.001 0.000 0.264 266 G C -0.316 174.668 174.900 0.140 0.000 1.221 266 G CA 0.029 45.228 45.100 0.165 0.000 0.912 266 G HN 0.421 nan 8.290 nan 0.000 0.483 267 K N -1.285 119.197 120.400 0.137 0.000 3.138 267 K HA -0.332 3.988 4.320 -0.001 0.000 0.187 267 K C 2.040 178.702 176.600 0.103 0.000 0.767 267 K CA 2.384 58.745 56.287 0.124 0.000 0.521 267 K CB -1.568 31.010 32.500 0.130 0.000 0.757 267 K HN 1.189 nan 8.250 nan 0.000 0.792 268 G N 1.358 110.212 108.800 0.089 0.000 2.499 268 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.221 268 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.221 268 G C 1.329 176.258 174.900 0.048 0.000 1.109 268 G CA 1.075 46.209 45.100 0.056 0.000 0.749 268 G HN 0.337 nan 8.290 nan 0.000 0.568 269 L N 0.464 121.730 121.223 0.073 0.000 2.043 269 L HA -0.074 4.266 4.340 -0.001 0.000 0.212 269 L C 2.698 179.602 176.870 0.058 0.000 1.075 269 L CA 1.735 56.620 54.840 0.075 0.000 0.752 269 L CB -0.434 41.692 42.059 0.112 0.000 0.891 269 L HN 0.356 nan 8.230 nan 0.000 0.432 270 G N -2.082 106.756 108.800 0.063 0.000 2.880 270 G HA2 0.101 4.060 3.960 -0.001 0.000 0.209 270 G HA3 0.101 4.060 3.960 -0.001 0.000 0.209 270 G C 1.137 176.059 174.900 0.035 0.000 1.157 270 G CA 0.445 45.575 45.100 0.050 0.000 0.779 270 G HN 0.603 nan 8.290 nan 0.000 0.539 271 G N -0.669 108.146 108.800 0.024 0.000 2.233 271 G HA2 0.148 4.107 3.960 -0.001 0.000 0.270 271 G HA3 0.148 4.107 3.960 -0.001 0.000 0.270 271 G C 1.154 176.072 174.900 0.030 0.000 1.011 271 G CA 1.282 46.383 45.100 0.002 0.000 0.762 271 G HN 1.828 nan 8.290 nan 0.000 0.511 272 G N -2.353 106.483 108.800 0.061 0.000 2.296 272 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.188 272 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.188 272 G C 0.184 175.133 174.900 0.083 0.000 1.000 272 G CA 0.080 45.236 45.100 0.093 0.000 0.672 272 G HN 1.012 nan 8.290 nan 0.000 0.483 273 L N 1.054 122.317 121.223 0.066 0.000 2.344 273 L HA 0.505 4.845 4.340 -0.001 0.000 0.272 273 L C -2.238 174.676 176.870 0.074 0.000 1.035 273 L CA -1.786 53.089 54.840 0.059 0.000 0.807 273 L CB 0.948 43.032 42.059 0.043 0.000 1.237 273 L HN -0.129 nan 8.230 nan 0.000 0.442 274 P HA 0.327 nan 4.420 nan 0.000 0.271 274 P C -0.915 176.470 177.300 0.141 0.000 1.233 274 P CA -0.032 63.141 63.100 0.120 0.000 0.764 274 P CB 0.733 32.505 31.700 0.119 0.000 0.825 275 L N 3.039 124.343 121.223 0.135 0.000 2.611 275 L HA 0.583 4.922 4.340 -0.001 0.000 0.260 275 L C -0.912 176.046 176.870 0.147 0.000 0.924 275 L CA -0.009 54.901 54.840 0.116 0.000 0.901 275 L CB 1.869 43.969 42.059 0.068 0.000 1.369 275 L HN 0.481 nan 8.230 nan 0.000 0.415 276 S N 2.973 118.770 115.700 0.162 0.000 2.651 276 S HA 1.064 5.534 4.470 -0.001 0.000 0.279 276 S C -0.962 173.787 174.600 0.248 0.000 1.148 276 S CA -0.193 58.131 58.200 0.206 0.000 0.837 276 S CB 1.976 65.318 63.200 0.237 0.000 1.138 276 S HN 1.574 nan 8.310 nan 0.000 0.478 277 A N 0.429 123.388 122.820 0.233 0.000 2.574 277 A HA 0.739 5.058 4.320 -0.001 0.000 0.297 277 A C -1.489 176.182 177.584 0.145 0.000 1.062 277 A CA -0.721 51.407 52.037 0.151 0.000 0.686 277 A CB 1.566 20.602 19.000 0.060 0.000 1.285 277 A HN 1.161 nan 8.150 nan 0.000 0.403 278 V N 2.714 122.711 119.914 0.138 0.000 2.448 278 V HA 0.428 4.547 4.120 -0.001 0.000 0.295 278 V C -0.409 175.639 176.094 -0.077 0.000 1.025 278 V CA -0.224 62.104 62.300 0.046 0.000 0.859 278 V CB 1.376 33.231 31.823 0.053 0.000 0.988 278 V HN 0.680 nan 8.190 nan 0.000 0.431 279 I N 4.636 125.096 120.570 -0.183 0.000 2.307 279 I HA 0.768 4.938 4.170 -0.001 0.000 0.289 279 I C 0.289 176.271 176.117 -0.226 0.000 1.021 279 I CA -0.146 60.971 61.300 -0.304 0.000 1.224 279 I CB 1.225 38.823 38.000 -0.670 0.000 1.376 279 I HN 0.702 nan 8.210 nan 0.000 0.470 280 A N 7.870 130.671 122.820 -0.030 0.000 2.556 280 A HA 0.870 5.190 4.320 -0.001 0.000 0.294 280 A C -2.875 174.724 177.584 0.025 0.000 1.091 280 A CA -1.759 50.298 52.037 0.034 0.000 0.704 280 A CB 1.661 20.631 19.000 -0.050 0.000 1.300 280 A HN 0.352 nan 8.150 nan 0.000 0.406 281 P HA 0.230 nan 4.420 nan 0.000 0.267 281 P C 0.955 178.143 177.300 -0.186 0.000 1.200 281 P CA 0.742 63.624 63.100 -0.363 0.000 0.772 281 P CB 0.811 32.343 31.700 -0.279 0.000 0.855 282 A N 3.535 126.251 122.820 -0.173 0.000 1.927 282 A HA -0.280 4.039 4.320 -0.001 0.000 0.220 282 A C 1.792 179.328 177.584 -0.080 0.000 1.185 282 A CA 2.040 54.023 52.037 -0.091 0.000 0.639 282 A CB -1.246 17.711 19.000 -0.070 0.000 0.820 282 A HN 0.580 nan 8.150 nan 0.000 0.451 283 E N 0.199 120.341 120.200 -0.096 0.000 2.118 283 E HA -0.171 4.179 4.350 -0.001 0.000 0.195 283 E C 1.783 178.328 176.600 -0.092 0.000 0.992 283 E CA 1.297 57.645 56.400 -0.087 0.000 0.804 283 E CB -0.347 29.299 29.700 -0.090 0.000 0.741 283 E HN 0.613 nan 8.360 nan 0.000 0.458 284 I N 0.185 120.695 120.570 -0.099 0.000 2.233 284 I HA -0.153 4.017 4.170 -0.001 0.000 0.243 284 I C 2.109 178.171 176.117 -0.092 0.000 1.093 284 I CA 1.176 62.414 61.300 -0.104 0.000 1.380 284 I CB -0.793 37.144 38.000 -0.105 0.000 1.067 284 I HN 0.149 nan 8.210 nan 0.000 0.413 285 L N 0.025 121.212 121.223 -0.061 0.000 2.418 285 L HA -0.062 4.277 4.340 -0.001 0.000 0.218 285 L C 1.181 178.049 176.870 -0.004 0.000 1.125 285 L CA 0.627 55.458 54.840 -0.015 0.000 0.835 285 L CB -0.310 41.762 42.059 0.022 0.000 0.953 285 L HN 0.153 nan 8.230 nan 0.000 0.454 286 D N -0.974 119.407 120.400 -0.033 0.000 2.369 286 D HA -0.005 4.635 4.640 -0.001 0.000 0.211 286 D C 1.957 178.224 176.300 -0.054 0.000 1.077 286 D CA 0.330 54.314 54.000 -0.027 0.000 0.842 286 D CB 0.180 40.965 40.800 -0.026 0.000 0.947 286 D HN 0.414 nan 8.370 nan 0.000 0.509 287 C N -0.076 119.167 119.300 -0.094 0.000 2.437 287 C HA 0.567 5.026 4.460 -0.001 0.000 0.283 287 C C 1.162 176.056 174.990 -0.160 0.000 1.424 287 C CA -0.240 58.699 59.018 -0.131 0.000 1.782 287 C CB -0.935 26.700 27.740 -0.174 0.000 1.833 287 C HN 0.167 nan 8.230 nan 0.000 0.532 288 A N 0.581 123.309 122.820 -0.153 0.000 2.606 288 A HA 0.744 5.064 4.320 -0.001 0.000 0.293 288 A C -0.333 177.254 177.584 0.004 0.000 1.082 288 A CA 0.311 52.267 52.037 -0.134 0.000 0.685 288 A CB 0.895 19.668 19.000 -0.378 0.000 1.284 288 A HN 0.929 nan 8.150 nan 0.000 0.408 289 S N 0.066 115.803 115.700 0.062 0.000 2.648 289 S HA 0.720 5.190 4.470 -0.001 0.000 0.305 289 S C 0.607 175.309 174.600 0.170 0.000 1.094 289 S CA 0.171 58.437 58.200 0.111 0.000 0.983 289 S CB 1.349 64.592 63.200 0.072 0.000 1.101 289 S HN 2.589 nan 8.310 nan 0.000 0.514 290 A N -0.039 122.880 122.820 0.165 0.000 2.624 290 A HA -0.201 4.118 4.320 -0.001 0.000 0.302 290 A C 0.366 178.081 177.584 0.217 0.000 1.504 290 A CA 1.345 53.479 52.037 0.162 0.000 0.804 290 A CB -2.259 16.805 19.000 0.108 0.000 1.020 290 A HN 1.285 nan 8.150 nan 0.000 0.444 291 F N -0.804 119.205 119.950 0.099 0.000 2.419 291 F HA 0.519 5.047 4.527 0.002 0.000 0.283 291 F C 1.291 177.163 175.800 0.120 0.000 1.044 291 F CA 0.997 59.048 58.000 0.085 0.000 1.376 291 F CB 0.261 39.296 39.000 0.058 0.000 1.131 291 F HN 0.661 nan 8.300 nan 0.000 0.585 292 A N 2.163 125.123 122.820 0.233 0.000 2.483 292 A HA 0.693 5.013 4.320 -0.001 0.000 0.308 292 A C -0.985 176.895 177.584 0.493 0.000 1.291 292 A CA -0.417 51.758 52.037 0.230 0.000 0.774 292 A CB -0.202 18.937 19.000 0.231 0.000 1.134 292 A HN 0.358 nan 8.150 nan 0.000 0.471 293 M N 0.602 120.379 119.600 0.296 0.000 2.413 293 M HA 0.692 5.172 4.480 -0.001 0.000 0.287 293 M C -1.396 174.906 176.300 0.004 0.000 1.186 293 M CA -0.483 54.955 55.300 0.230 0.000 0.927 293 M CB 1.797 34.487 32.600 0.152 0.000 1.715 293 M HN 0.349 nan 8.290 nan 0.000 0.478 294 Q N 0.565 120.174 119.800 -0.317 0.000 2.331 294 Q HA 0.430 4.770 4.340 -0.001 0.000 0.272 294 Q C 0.109 175.899 176.000 -0.350 0.000 1.062 294 Q CA -0.747 54.784 55.803 -0.454 0.000 0.806 294 Q CB 2.902 31.200 28.738 -0.733 0.000 1.312 294 Q HN 0.891 nan 8.270 nan 0.000 0.431 295 T N 1.375 115.852 114.554 -0.128 0.000 2.649 295 T HA -0.160 4.190 4.350 -0.001 0.000 0.268 295 T C 1.149 175.839 174.700 -0.017 0.000 1.036 295 T CA 1.323 63.395 62.100 -0.047 0.000 1.157 295 T CB 0.030 68.888 68.868 -0.016 0.000 0.861 295 T HN 0.389 nan 8.240 nan 0.000 0.445 296 L N 0.704 121.954 121.223 0.045 0.000 2.629 296 L HA 0.205 4.545 4.340 -0.001 0.000 0.230 296 L C 0.480 177.431 176.870 0.136 0.000 1.151 296 L CA 0.388 55.307 54.840 0.133 0.000 0.924 296 L CB -1.233 40.954 42.059 0.213 0.000 1.137 296 L HN 0.468 nan 8.230 nan 0.000 0.457 297 H N -0.166 118.810 119.070 -0.155 0.000 2.964 297 H HA 0.176 4.732 4.556 -0.000 0.000 0.328 297 H C 1.258 176.454 175.328 -0.219 0.000 1.030 297 H CA 0.407 56.248 56.048 -0.345 0.000 1.445 297 H CB 0.695 30.204 29.762 -0.421 0.000 1.449 297 H HN 0.411 nan 8.280 nan 0.000 0.581 298 G N 3.218 111.925 108.800 -0.156 0.000 2.153 298 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.252 298 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.252 298 G C 0.094 174.882 174.900 -0.186 0.000 0.994 298 G CA 0.329 45.269 45.100 -0.268 0.000 0.698 298 G HN 0.914 nan 8.290 nan 0.000 0.521 299 N N 0.285 118.926 118.700 -0.098 0.000 2.407 299 N HA 0.366 5.106 4.740 -0.001 0.000 0.250 299 N C -0.600 174.854 175.510 -0.094 0.000 1.236 299 N CA -0.583 52.433 53.050 -0.057 0.000 0.879 299 N CB 0.924 39.414 38.487 0.004 0.000 1.088 299 N HN 0.142 nan 8.380 nan 0.000 0.450 300 P HA -0.075 nan 4.420 nan 0.000 0.225 300 P C 0.935 178.200 177.300 -0.059 0.000 1.156 300 P CA 0.982 64.037 63.100 -0.074 0.000 0.787 300 P CB 0.147 31.820 31.700 -0.046 0.000 0.802 301 I N -0.355 120.191 120.570 -0.040 0.000 2.277 301 I HA -0.146 4.023 4.170 -0.001 0.000 0.243 301 I C 2.426 178.526 176.117 -0.028 0.000 1.094 301 I CA 1.178 62.464 61.300 -0.024 0.000 1.393 301 I CB -0.891 37.104 38.000 -0.008 0.000 1.078 301 I HN -0.108 nan 8.210 nan 0.000 0.417 302 S N 0.915 116.595 115.700 -0.033 0.000 2.382 302 S HA -0.149 4.321 4.470 -0.001 0.000 0.228 302 S C 2.238 176.789 174.600 -0.082 0.000 1.027 302 S CA 1.369 59.549 58.200 -0.034 0.000 0.991 302 S CB -0.335 62.856 63.200 -0.015 0.000 0.823 302 S HN 0.530 nan 8.310 nan 0.000 0.469 303 A N 1.440 124.173 122.820 -0.146 0.000 1.930 303 A HA 0.188 4.508 4.320 -0.001 0.000 0.217 303 A C 2.341 179.862 177.584 -0.105 0.000 1.175 303 A CA 1.533 53.448 52.037 -0.204 0.000 0.627 303 A CB -0.983 17.847 19.000 -0.283 0.000 0.815 303 A HN 0.502 nan 8.150 nan 0.000 0.443 304 A N -0.073 122.707 122.820 -0.067 0.000 1.933 304 A HA 0.161 4.481 4.320 -0.001 0.000 0.218 304 A C 2.473 180.047 177.584 -0.017 0.000 1.175 304 A CA 2.038 54.055 52.037 -0.033 0.000 0.628 304 A CB -0.913 18.075 19.000 -0.021 0.000 0.814 304 A HN 0.994 nan 8.150 nan 0.000 0.444 305 A N -0.465 122.346 122.820 -0.015 0.000 1.898 305 A HA 0.179 4.498 4.320 -0.001 0.000 0.216 305 A C 2.432 180.014 177.584 -0.005 0.000 1.181 305 A CA 1.789 53.825 52.037 -0.003 0.000 0.620 305 A CB -1.429 17.575 19.000 0.007 0.000 0.819 305 A HN 0.733 nan 8.150 nan 0.000 0.442 306 G N 0.044 108.839 108.800 -0.009 0.000 2.476 306 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.218 306 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.218 306 G C 1.574 176.483 174.900 0.015 0.000 1.164 306 G CA 1.225 46.331 45.100 0.009 0.000 0.768 306 G HN 0.422 nan 8.290 nan 0.000 0.560 307 L N 0.700 121.926 121.223 0.006 0.000 2.046 307 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 307 L C 3.412 180.286 176.870 0.007 0.000 1.077 307 L CA 1.224 56.072 54.840 0.013 0.000 0.747 307 L CB -0.323 41.741 42.059 0.008 0.000 0.896 307 L HN 0.305 nan 8.230 nan 0.000 0.432 308 A N -0.833 121.987 122.820 0.001 0.000 1.972 308 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 308 A C 2.306 179.871 177.584 -0.032 0.000 1.169 308 A CA 1.782 53.818 52.037 -0.003 0.000 0.635 308 A CB -0.762 18.243 19.000 0.008 0.000 0.810 308 A HN 0.226 nan 8.150 nan 0.000 0.446 309 V N -0.022 119.871 119.914 -0.036 0.000 2.307 309 V HA -0.231 3.889 4.120 -0.001 0.000 0.245 309 V C 2.527 178.596 176.094 -0.042 0.000 1.045 309 V CA 1.983 64.248 62.300 -0.057 0.000 1.024 309 V CB -0.698 31.105 31.823 -0.033 0.000 0.651 309 V HN 0.585 nan 8.190 nan 0.000 0.449 310 L N -0.523 120.693 121.223 -0.012 0.000 2.156 310 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 310 L C 2.461 179.326 176.870 -0.007 0.000 1.095 310 L CA 1.411 56.248 54.840 -0.004 0.000 0.770 310 L CB -0.591 41.482 42.059 0.023 0.000 0.914 310 L HN 0.356 nan 8.230 nan 0.000 0.439 311 E N -0.380 119.819 120.200 -0.002 0.000 2.107 311 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 311 E C 2.113 178.712 176.600 -0.001 0.000 0.982 311 E CA 1.526 57.928 56.400 0.004 0.000 0.809 311 E CB 0.004 29.712 29.700 0.013 0.000 0.756 311 E HN 0.412 nan 8.360 nan 0.000 0.459 312 T N 1.316 115.859 114.554 -0.019 0.000 2.737 312 T HA -0.094 4.256 4.350 -0.001 0.000 0.265 312 T C 1.972 176.652 174.700 -0.034 0.000 1.038 312 T CA 0.721 62.805 62.100 -0.028 0.000 1.144 312 T CB -0.178 68.625 68.868 -0.108 0.000 0.866 312 T HN 0.092 nan 8.240 nan 0.000 0.434 313 I N 1.204 121.745 120.570 -0.048 0.000 2.194 313 I HA -0.260 3.909 4.170 -0.001 0.000 0.246 313 I C 2.393 178.491 176.117 -0.032 0.000 1.093 313 I CA 1.603 62.876 61.300 -0.046 0.000 1.355 313 I CB -0.331 37.637 38.000 -0.054 0.000 1.046 313 I HN 0.233 nan 8.210 nan 0.000 0.413 314 D N 0.154 120.540 120.400 -0.022 0.000 2.084 314 D HA -0.204 4.436 4.640 -0.001 0.000 0.196 314 D C 2.334 178.630 176.300 -0.006 0.000 0.985 314 D CA 1.108 55.100 54.000 -0.014 0.000 0.826 314 D CB -0.015 40.782 40.800 -0.005 0.000 0.978 314 D HN 0.092 nan 8.370 nan 0.000 0.456 315 R N 0.220 120.721 120.500 0.002 0.000 2.081 315 R HA -0.118 4.222 4.340 -0.001 0.000 0.235 315 R C 0.555 176.861 176.300 0.011 0.000 1.131 315 R CA 1.750 57.856 56.100 0.010 0.000 0.960 315 R CB -0.005 30.308 30.300 0.021 0.000 0.856 315 R HN 0.089 nan 8.270 nan 0.000 0.436 316 D N 0.539 120.945 120.400 0.010 0.000 2.328 316 D HA -0.000 4.639 4.640 -0.001 0.000 0.221 316 D C -0.449 175.851 176.300 -0.000 0.000 1.072 316 D CA 0.342 54.350 54.000 0.012 0.000 0.850 316 D CB -0.033 40.781 40.800 0.023 0.000 0.922 316 D HN 0.209 nan 8.370 nan 0.000 0.516 317 D N 0.623 121.019 120.400 -0.007 0.000 2.810 317 D HA -0.209 4.430 4.640 -0.001 0.000 0.224 317 D C 1.004 177.293 176.300 -0.018 0.000 1.222 317 D CA 0.164 54.154 54.000 -0.015 0.000 0.698 317 D CB -0.792 40.001 40.800 -0.012 0.000 0.961 317 D HN 0.289 nan 8.370 nan 0.000 0.403 318 L N 0.444 121.652 121.223 -0.025 0.000 2.201 318 L HA -0.060 4.280 4.340 -0.001 0.000 0.212 318 L C -0.524 176.330 176.870 -0.027 0.000 1.105 318 L CA 0.680 55.504 54.840 -0.027 0.000 0.775 318 L CB -1.003 41.034 42.059 -0.037 0.000 0.913 318 L HN 0.259 nan 8.230 nan 0.000 0.440 319 P HA -0.186 nan 4.420 nan 0.000 0.215 319 P C 1.524 178.815 177.300 -0.014 0.000 1.153 319 P CA 1.813 64.895 63.100 -0.031 0.000 0.853 319 P CB 0.055 31.724 31.700 -0.053 0.000 0.788 320 A N -1.200 121.611 122.820 -0.016 0.000 1.930 320 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 320 A C 2.106 179.687 177.584 -0.006 0.000 1.175 320 A CA 1.663 53.695 52.037 -0.009 0.000 0.627 320 A CB -1.358 17.636 19.000 -0.010 0.000 0.815 320 A HN 0.014 nan 8.150 nan 0.000 0.443 321 M N -0.059 119.536 119.600 -0.009 0.000 2.080 321 M HA -0.131 4.348 4.480 -0.001 0.000 0.260 321 M C 2.485 178.779 176.300 -0.010 0.000 1.068 321 M CA 1.643 56.937 55.300 -0.009 0.000 1.109 321 M CB -1.674 30.920 32.600 -0.010 0.000 1.342 321 M HN 0.473 nan 8.290 nan 0.000 0.405 322 A N -0.568 122.247 122.820 -0.008 0.000 1.933 322 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 322 A C 2.156 179.741 177.584 0.003 0.000 1.175 322 A CA 2.027 54.062 52.037 -0.003 0.000 0.628 322 A CB -0.619 18.382 19.000 0.002 0.000 0.814 322 A HN 0.462 nan 8.150 nan 0.000 0.444 323 E N 0.258 120.464 120.200 0.011 0.000 2.047 323 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 323 E C 2.208 178.811 176.600 0.005 0.000 0.987 323 E CA 1.501 57.913 56.400 0.019 0.000 0.799 323 E CB -0.228 29.491 29.700 0.032 0.000 0.752 323 E HN 0.583 nan 8.360 nan 0.000 0.449 324 R N 0.087 120.586 120.500 -0.002 0.000 2.057 324 R HA -0.002 4.337 4.340 -0.001 0.000 0.229 324 R C 2.483 178.770 176.300 -0.021 0.000 1.136 324 R CA 1.477 57.572 56.100 -0.008 0.000 0.952 324 R CB -0.258 30.037 30.300 -0.007 0.000 0.848 324 R HN 0.096 nan 8.270 nan 0.000 0.430 325 K N -0.078 120.306 120.400 -0.027 0.000 2.152 325 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 325 K C 2.087 178.658 176.600 -0.050 0.000 1.048 325 K CA 1.297 57.557 56.287 -0.046 0.000 0.933 325 K CB -0.227 32.247 32.500 -0.044 0.000 0.721 325 K HN 0.293 nan 8.250 nan 0.000 0.447 326 G N 1.126 109.906 108.800 -0.034 0.000 2.402 326 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.216 326 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.216 326 G C 1.422 176.295 174.900 -0.046 0.000 1.162 326 G CA 0.384 45.461 45.100 -0.037 0.000 0.777 326 G HN 0.197 nan 8.290 nan 0.000 0.539 327 R N -0.637 119.844 120.500 -0.031 0.000 2.073 327 R HA 0.019 4.359 4.340 -0.001 0.000 0.234 327 R C 2.461 178.739 176.300 -0.037 0.000 1.134 327 R CA 1.063 57.145 56.100 -0.029 0.000 0.952 327 R CB -0.604 29.688 30.300 -0.014 0.000 0.850 327 R HN 0.335 nan 8.270 nan 0.000 0.433 328 L N 1.122 122.322 121.223 -0.038 0.000 2.013 328 L HA -0.190 4.150 4.340 -0.001 0.000 0.212 328 L C 2.093 178.925 176.870 -0.063 0.000 1.073 328 L CA 1.568 56.384 54.840 -0.040 0.000 0.753 328 L CB -0.578 41.445 42.059 -0.060 0.000 0.890 328 L HN 0.155 nan 8.230 nan 0.000 0.432 329 L N -0.497 120.668 121.223 -0.096 0.000 2.017 329 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 329 L C 2.653 179.424 176.870 -0.165 0.000 1.073 329 L CA 1.730 56.483 54.840 -0.145 0.000 0.745 329 L CB -0.601 41.355 42.059 -0.171 0.000 0.894 329 L HN 0.214 nan 8.230 nan 0.000 0.432 330 R N -0.517 119.903 120.500 -0.133 0.000 2.148 330 R HA -0.114 4.225 4.340 -0.001 0.000 0.227 330 R C 1.839 178.088 176.300 -0.085 0.000 1.103 330 R CA 1.113 57.139 56.100 -0.122 0.000 0.983 330 R CB -0.348 29.901 30.300 -0.085 0.000 0.874 330 R HN 0.470 nan 8.270 nan 0.000 0.451 331 D N -0.210 120.154 120.400 -0.061 0.000 2.084 331 D HA -0.097 4.543 4.640 -0.001 0.000 0.194 331 D C 1.891 178.167 176.300 -0.040 0.000 0.990 331 D CA 1.557 55.534 54.000 -0.039 0.000 0.826 331 D CB -0.492 40.297 40.800 -0.018 0.000 0.971 331 D HN 0.327 nan 8.370 nan 0.000 0.453 332 G N 0.720 109.498 108.800 -0.038 0.000 2.450 332 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.220 332 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.220 332 G C 1.792 176.660 174.900 -0.054 0.000 1.130 332 G CA 0.343 45.427 45.100 -0.026 0.000 0.760 332 G HN 0.253 nan 8.290 nan 0.000 0.557 333 L N 0.434 121.598 121.223 -0.099 0.000 2.109 333 L HA -0.006 4.334 4.340 -0.001 0.000 0.207 333 L C 3.098 179.920 176.870 -0.080 0.000 1.086 333 L CA 0.831 55.607 54.840 -0.107 0.000 0.760 333 L CB -0.315 41.634 42.059 -0.183 0.000 0.910 333 L HN 0.151 nan 8.230 nan 0.000 0.437 334 S N -0.368 115.290 115.700 -0.071 0.000 2.382 334 S HA -0.192 4.278 4.470 -0.001 0.000 0.228 334 S C 1.859 176.422 174.600 -0.062 0.000 1.027 334 S CA 1.182 59.347 58.200 -0.058 0.000 0.991 334 S CB -0.085 63.088 63.200 -0.045 0.000 0.823 334 S HN 0.320 nan 8.310 nan 0.000 0.469 335 E N 0.981 121.147 120.200 -0.057 0.000 2.106 335 E HA -0.032 4.317 4.350 -0.001 0.000 0.192 335 E C 1.754 178.303 176.600 -0.084 0.000 0.984 335 E CA 0.667 57.031 56.400 -0.060 0.000 0.806 335 E CB -0.257 29.418 29.700 -0.042 0.000 0.750 335 E HN 0.252 nan 8.360 nan 0.000 0.458 336 L N -0.077 121.101 121.223 -0.075 0.000 2.141 336 L HA -0.029 4.311 4.340 -0.001 0.000 0.209 336 L C 2.162 178.934 176.870 -0.163 0.000 1.094 336 L CA 1.626 56.413 54.840 -0.089 0.000 0.763 336 L CB -0.952 41.077 42.059 -0.050 0.000 0.908 336 L HN 0.140 nan 8.230 nan 0.000 0.437 337 A N -0.730 122.008 122.820 -0.135 0.000 1.940 337 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 337 A C 2.295 179.806 177.584 -0.123 0.000 1.176 337 A CA 1.640 53.603 52.037 -0.122 0.000 0.631 337 A CB -0.452 18.502 19.000 -0.077 0.000 0.814 337 A HN 0.374 nan 8.150 nan 0.000 0.446 338 K N -1.006 119.321 120.400 -0.122 0.000 2.442 338 K HA -0.051 4.268 4.320 -0.001 0.000 0.198 338 K C 1.865 178.363 176.600 -0.170 0.000 1.042 338 K CA 1.028 57.245 56.287 -0.117 0.000 0.958 338 K CB -0.034 32.410 32.500 -0.093 0.000 0.766 338 K HN 0.452 nan 8.250 nan 0.000 0.474 339 R N -1.007 119.323 120.500 -0.284 0.000 2.310 339 R HA 0.109 4.449 4.340 -0.001 0.000 0.199 339 R C 0.054 176.007 176.300 -0.578 0.000 0.891 339 R CA 0.139 55.962 56.100 -0.462 0.000 1.060 339 R CB 0.638 30.552 30.300 -0.643 0.000 1.188 339 R HN 0.141 nan 8.270 nan 0.000 0.607 340 H N 0.745 119.703 119.070 -0.186 0.000 2.792 340 H HA 0.216 4.772 4.556 -0.001 0.000 0.298 340 H C -2.119 173.118 175.328 -0.152 0.000 1.042 340 H CA -2.391 53.535 56.048 -0.204 0.000 1.300 340 H CB 1.743 31.224 29.762 -0.467 0.000 1.431 340 H HN -0.138 nan 8.280 nan 0.000 0.496 341 P HA -0.112 nan 4.420 nan 0.000 0.224 341 P C 1.590 178.923 177.300 0.055 0.000 1.142 341 P CA 0.729 63.846 63.100 0.028 0.000 0.778 341 P CB 0.418 32.139 31.700 0.036 0.000 0.764 342 L N -1.182 120.093 121.223 0.087 0.000 2.093 342 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 342 L C 1.195 178.130 176.870 0.108 0.000 1.085 342 L CA 0.543 55.459 54.840 0.126 0.000 0.755 342 L CB -0.547 41.650 42.059 0.230 0.000 0.904 342 L HN -0.081 nan 8.230 nan 0.000 0.435 343 I N 0.866 121.466 120.570 0.050 0.000 2.705 343 I HA -0.110 4.060 4.170 -0.001 0.000 0.291 343 I C 1.497 177.625 176.117 0.019 0.000 1.146 343 I CA 0.130 61.443 61.300 0.022 0.000 1.383 343 I CB 0.424 38.380 38.000 -0.074 0.000 1.454 343 I HN 0.114 nan 8.210 nan 0.000 0.581 344 G N 4.526 113.340 108.800 0.023 0.000 2.459 344 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.213 344 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.213 344 G C 0.065 174.920 174.900 -0.074 0.000 1.155 344 G CA 0.281 45.409 45.100 0.048 0.000 0.811 344 G HN 0.573 nan 8.290 nan 0.000 0.534 345 D N -1.152 119.103 120.400 -0.241 0.000 2.927 345 D HA 0.485 5.125 4.640 -0.001 0.000 0.219 345 D C -1.290 174.912 176.300 -0.164 0.000 1.248 345 D CA -0.568 53.240 54.000 -0.321 0.000 0.861 345 D CB 1.894 42.156 40.800 -0.897 0.000 1.677 345 D HN -0.039 nan 8.370 nan 0.000 0.511 346 I N 3.711 124.227 120.570 -0.091 0.000 2.418 346 I HA 0.545 4.715 4.170 -0.001 0.000 0.287 346 I C -0.080 176.016 176.117 -0.035 0.000 1.008 346 I CA -0.638 60.636 61.300 -0.045 0.000 1.104 346 I CB 1.356 39.331 38.000 -0.043 0.000 1.264 346 I HN 0.326 nan 8.210 nan 0.000 0.438 347 R N 4.465 124.955 120.500 -0.015 0.000 2.817 347 R HA 0.985 5.324 4.340 -0.001 0.000 0.268 347 R C -0.624 175.682 176.300 0.009 0.000 1.027 347 R CA -1.022 55.075 56.100 -0.005 0.000 0.928 347 R CB 2.347 32.644 30.300 -0.005 0.000 1.228 347 R HN 0.750 nan 8.270 nan 0.000 0.469 348 G N 0.554 109.355 108.800 0.002 0.000 2.351 348 G HA2 0.133 4.092 3.960 -0.001 0.000 0.353 348 G HA3 0.133 4.092 3.960 -0.001 0.000 0.353 348 G C -1.737 173.144 174.900 -0.031 0.000 1.358 348 G CA -1.145 43.956 45.100 0.001 0.000 0.995 348 G HN 0.596 nan 8.290 nan 0.000 0.611 349 R N 0.018 120.490 120.500 -0.046 0.000 2.621 349 R HA 0.689 5.029 4.340 -0.001 0.000 0.292 349 R C 0.908 177.187 176.300 -0.034 0.000 0.969 349 R CA -0.057 55.988 56.100 -0.091 0.000 0.887 349 R CB 1.702 31.855 30.300 -0.244 0.000 1.180 349 R HN 2.294 nan 8.270 nan 0.000 0.450 350 G N 1.907 110.699 108.800 -0.014 0.000 2.634 350 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.309 350 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.309 350 G C 0.239 175.143 174.900 0.006 0.000 1.265 350 G CA 0.063 45.168 45.100 0.008 0.000 0.998 350 G HN 0.520 nan 8.290 nan 0.000 0.551 351 L N 1.763 122.995 121.223 0.016 0.000 2.805 351 L HA 0.548 4.887 4.340 -0.001 0.000 0.237 351 L C 1.217 178.119 176.870 0.054 0.000 1.252 351 L CA 0.456 55.312 54.840 0.027 0.000 1.064 351 L CB -0.154 41.916 42.059 0.017 0.000 1.361 351 L HN 0.748 nan 8.230 nan 0.000 0.474 352 A N 0.137 122.988 122.820 0.052 0.000 2.536 352 A HA 0.575 4.895 4.320 -0.001 0.000 0.329 352 A C -0.521 177.111 177.584 0.080 0.000 1.321 352 A CA -0.378 51.703 52.037 0.074 0.000 0.804 352 A CB 0.143 19.179 19.000 0.060 0.000 1.126 352 A HN 0.313 nan 8.150 nan 0.000 0.480 353 C N 0.980 120.365 119.300 0.141 0.000 2.561 353 C HA 0.927 5.386 4.460 -0.001 0.000 0.319 353 C C 0.801 175.966 174.990 0.291 0.000 1.198 353 C CA -0.603 58.513 59.018 0.163 0.000 1.665 353 C CB 1.491 29.280 27.740 0.082 0.000 2.258 353 C HN 0.985 nan 8.230 nan 0.000 0.493 354 G N 1.634 110.559 108.800 0.208 0.000 2.495 354 G HA2 0.698 4.658 3.960 -0.001 0.000 0.318 354 G HA3 0.698 4.658 3.960 -0.001 0.000 0.318 354 G C -1.300 173.721 174.900 0.201 0.000 1.257 354 G CA -0.403 44.816 45.100 0.199 0.000 0.962 354 G HN 0.740 nan 8.290 nan 0.000 0.483 355 M N 2.187 121.941 119.600 0.257 0.000 2.106 355 M HA 0.401 4.880 4.480 -0.001 0.000 0.288 355 M C -0.699 175.663 176.300 0.103 0.000 0.941 355 M CA -0.557 54.863 55.300 0.200 0.000 0.934 355 M CB 1.700 34.530 32.600 0.383 0.000 1.551 355 M HN 0.558 nan 8.290 nan 0.000 0.437 356 E N 4.810 124.998 120.200 -0.019 0.000 2.227 356 E HA 0.471 4.821 4.350 -0.001 0.000 0.282 356 E C -1.608 174.986 176.600 -0.009 0.000 1.015 356 E CA -0.463 55.905 56.400 -0.053 0.000 0.823 356 E CB 0.999 30.580 29.700 -0.199 0.000 1.081 356 E HN 0.716 nan 8.360 nan 0.000 0.396 357 L N 5.124 126.375 121.223 0.046 0.000 2.307 357 L HA 0.549 4.889 4.340 -0.001 0.000 0.284 357 L C -0.442 176.474 176.870 0.076 0.000 1.023 357 L CA -1.059 53.832 54.840 0.086 0.000 0.810 357 L CB 1.350 43.477 42.059 0.114 0.000 1.231 357 L HN 0.389 nan 8.230 nan 0.000 0.423 358 V N -1.567 118.404 119.914 0.095 0.000 2.962 358 V HA 0.370 4.490 4.120 -0.001 0.000 0.313 358 V C 0.497 176.641 176.094 0.083 0.000 1.099 358 V CA -0.764 61.596 62.300 0.100 0.000 0.971 358 V CB 1.440 33.354 31.823 0.150 0.000 1.028 358 V HN 0.937 nan 8.190 nan 0.000 0.430 359 C N 1.420 120.761 119.300 0.067 0.000 2.446 359 C HA 0.071 4.530 4.460 -0.001 0.000 0.277 359 C C 0.927 175.950 174.990 0.054 0.000 1.275 359 C CA 1.692 60.743 59.018 0.055 0.000 1.727 359 C CB -1.096 26.669 27.740 0.042 0.000 2.010 359 C HN 1.096 nan 8.230 nan 0.000 0.486 360 D N -1.772 118.661 120.400 0.056 0.000 2.787 360 D HA 0.293 4.932 4.640 -0.001 0.000 0.246 360 D C 0.789 177.127 176.300 0.063 0.000 1.150 360 D CA -0.537 53.493 54.000 0.049 0.000 0.864 360 D CB 0.795 41.615 40.800 0.034 0.000 1.481 360 D HN -0.013 nan 8.370 nan 0.000 0.509 361 R N 1.397 121.935 120.500 0.063 0.000 2.189 361 R HA -0.074 4.266 4.340 -0.001 0.000 0.223 361 R C 1.361 177.695 176.300 0.056 0.000 1.092 361 R CA 1.044 57.192 56.100 0.080 0.000 0.989 361 R CB 0.177 30.516 30.300 0.066 0.000 0.876 361 R HN 0.570 nan 8.270 nan 0.000 0.457 362 Q N -0.335 119.481 119.800 0.028 0.000 2.107 362 Q HA -0.016 4.324 4.340 -0.001 0.000 0.195 362 Q C 2.128 178.116 176.000 -0.021 0.000 0.964 362 Q CA 1.742 57.546 55.803 0.001 0.000 0.833 362 Q CB -0.095 28.643 28.738 0.001 0.000 0.910 362 Q HN 0.302 nan 8.270 nan 0.000 0.465 363 S N 1.181 116.876 115.700 -0.008 0.000 2.527 363 S HA -0.025 4.444 4.470 -0.001 0.000 0.222 363 S C 0.767 175.355 174.600 -0.020 0.000 0.985 363 S CA 0.049 58.238 58.200 -0.018 0.000 0.921 363 S CB -0.238 62.960 63.200 -0.003 0.000 0.772 363 S HN 0.409 nan 8.310 nan 0.000 0.529 364 R N 1.193 121.698 120.500 0.009 0.000 3.301 364 R HA -0.212 4.128 4.340 -0.001 0.000 0.249 364 R C -0.601 175.745 176.300 0.076 0.000 0.964 364 R CA 1.026 57.166 56.100 0.067 0.000 0.653 364 R CB -2.645 27.666 30.300 0.019 0.000 1.043 364 R HN 0.740 nan 8.270 nan 0.000 0.454 365 E N 1.644 121.878 120.200 0.057 0.000 2.344 365 E HA 0.202 4.552 4.350 -0.001 0.000 0.270 365 E C -1.979 174.660 176.600 0.065 0.000 1.021 365 E CA -2.045 54.385 56.400 0.050 0.000 0.887 365 E CB 0.789 30.510 29.700 0.035 0.000 0.997 365 E HN 0.188 nan 8.360 nan 0.000 0.429 366 P HA 0.042 nan 4.420 nan 0.000 0.271 366 P C -1.321 175.998 177.300 0.032 0.000 1.226 366 P CA 0.011 63.142 63.100 0.053 0.000 0.765 366 P CB 0.980 32.705 31.700 0.042 0.000 0.835 367 A N 4.214 127.050 122.820 0.028 0.000 2.923 367 A HA 0.143 4.463 4.320 -0.001 0.000 0.306 367 A C 1.640 179.206 177.584 -0.030 0.000 1.542 367 A CA -0.326 51.718 52.037 0.012 0.000 1.225 367 A CB -0.824 18.195 19.000 0.031 0.000 1.147 367 A HN 0.524 nan 8.150 nan 0.000 0.542 368 R N 1.763 122.241 120.500 -0.036 0.000 2.066 368 R HA -0.114 4.225 4.340 -0.001 0.000 0.232 368 R C 2.072 178.312 176.300 -0.100 0.000 1.131 368 R CA 1.619 57.670 56.100 -0.083 0.000 0.955 368 R CB -0.105 30.174 30.300 -0.035 0.000 0.851 368 R HN 0.657 nan 8.270 nan 0.000 0.432 369 A N 0.932 123.726 122.820 -0.043 0.000 1.902 369 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 369 A C 1.884 179.444 177.584 -0.040 0.000 1.181 369 A CA 1.693 53.714 52.037 -0.026 0.000 0.623 369 A CB -0.358 18.640 19.000 -0.004 0.000 0.818 369 A HN 0.424 nan 8.150 nan 0.000 0.443 370 E N -0.460 119.715 120.200 -0.041 0.000 2.106 370 E HA -0.083 4.267 4.350 -0.001 0.000 0.192 370 E C 2.112 178.658 176.600 -0.090 0.000 0.984 370 E CA 1.677 58.052 56.400 -0.042 0.000 0.806 370 E CB -0.493 29.203 29.700 -0.007 0.000 0.750 370 E HN 0.614 nan 8.360 nan 0.000 0.458 371 T N 0.668 115.142 114.554 -0.134 0.000 2.684 371 T HA -0.212 4.137 4.350 -0.001 0.000 0.267 371 T C 2.013 176.594 174.700 -0.199 0.000 1.036 371 T CA 1.428 63.401 62.100 -0.211 0.000 1.148 371 T CB -0.453 68.213 68.868 -0.335 0.000 0.863 371 T HN 0.287 nan 8.240 nan 0.000 0.436 372 A N 2.012 124.710 122.820 -0.203 0.000 1.902 372 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 372 A C 2.284 179.949 177.584 0.136 0.000 1.181 372 A CA 1.507 53.577 52.037 0.056 0.000 0.623 372 A CB -0.430 18.637 19.000 0.110 0.000 0.818 372 A HN 0.482 nan 8.150 nan 0.000 0.443 373 K N -0.392 120.031 120.400 0.040 0.000 2.097 373 K HA -0.045 4.275 4.320 -0.001 0.000 0.205 373 K C 1.970 178.583 176.600 0.022 0.000 1.050 373 K CA 1.009 57.319 56.287 0.037 0.000 0.938 373 K CB -0.411 32.082 32.500 -0.012 0.000 0.718 373 K HN 0.411 nan 8.250 nan 0.000 0.442 374 L N 2.332 123.512 121.223 -0.071 0.000 1.989 374 L HA -0.178 4.161 4.340 -0.001 0.000 0.211 374 L C 2.280 179.070 176.870 -0.133 0.000 1.071 374 L CA 1.925 56.647 54.840 -0.197 0.000 0.749 374 L CB -0.655 41.186 42.059 -0.363 0.000 0.890 374 L HN 0.210 nan 8.230 nan 0.000 0.431 375 I N -3.909 116.646 120.570 -0.027 0.000 2.439 375 I HA -0.268 3.902 4.170 -0.001 0.000 0.251 375 I C 2.634 178.729 176.117 -0.037 0.000 1.139 375 I CA 1.079 62.371 61.300 -0.014 0.000 1.438 375 I CB -0.961 37.110 38.000 0.118 0.000 1.085 375 I HN 0.107 nan 8.210 nan 0.000 0.427 376 Y N 1.980 122.306 120.300 0.043 0.000 2.128 376 Y HA -0.291 4.258 4.550 -0.001 0.000 0.284 376 Y C 2.898 178.747 175.900 -0.084 0.000 1.154 376 Y CA 2.112 60.226 58.100 0.024 0.000 1.149 376 Y CB -0.138 38.388 38.460 0.110 0.000 0.976 376 Y HN 0.079 nan 8.280 nan 0.000 0.505 377 R N 0.628 121.201 120.500 0.123 0.000 2.073 377 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 377 R C 2.310 178.520 176.300 -0.150 0.000 1.134 377 R CA 1.577 57.677 56.100 -0.001 0.000 0.952 377 R CB -1.049 29.238 30.300 -0.022 0.000 0.850 377 R HN 0.403 nan 8.270 nan 0.000 0.433 378 A N -0.288 122.412 122.820 -0.200 0.000 1.917 378 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 378 A C 2.150 179.519 177.584 -0.358 0.000 1.182 378 A CA 1.767 53.653 52.037 -0.252 0.000 0.633 378 A CB -1.127 17.723 19.000 -0.249 0.000 0.819 378 A HN 0.632 nan 8.150 nan 0.000 0.448 379 Y N 0.633 120.523 120.300 -0.684 0.000 2.097 379 Y HA -0.288 4.261 4.550 -0.001 0.000 0.282 379 Y C 2.424 178.007 175.900 -0.530 0.000 1.152 379 Y CA 2.390 59.958 58.100 -0.886 0.000 1.136 379 Y CB -0.729 36.696 38.460 -1.725 0.000 0.975 379 Y HN 0.457 nan 8.280 nan 0.000 0.498 380 Q N -0.649 118.729 119.800 -0.703 0.000 2.135 380 Q HA -0.175 4.165 4.340 -0.001 0.000 0.204 380 Q C 1.858 177.603 176.000 -0.425 0.000 0.981 380 Q CA 1.407 56.858 55.803 -0.585 0.000 0.856 380 Q CB -0.192 28.407 28.738 -0.232 0.000 0.902 380 Q HN 0.386 nan 8.270 nan 0.000 0.425 381 L N -1.202 119.827 121.223 -0.324 0.000 2.478 381 L HA 0.073 4.412 4.340 -0.001 0.000 0.223 381 L C 1.258 177.986 176.870 -0.237 0.000 1.140 381 L CA 1.592 56.296 54.840 -0.228 0.000 0.842 381 L CB -0.603 41.362 42.059 -0.157 0.000 0.953 381 L HN 0.423 nan 8.230 nan 0.000 0.452 382 G N 0.043 108.647 108.800 -0.326 0.000 2.145 382 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.176 382 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.176 382 G C -0.346 174.435 174.900 -0.198 0.000 1.013 382 G CA 0.131 45.073 45.100 -0.263 0.000 0.689 382 G HN 0.215 nan 8.290 nan 0.000 0.506 383 L N 0.767 121.852 121.223 -0.231 0.000 2.376 383 L HA 0.801 5.141 4.340 -0.001 0.000 0.275 383 L C -0.272 176.451 176.870 -0.245 0.000 0.987 383 L CA -1.071 53.661 54.840 -0.180 0.000 0.828 383 L CB 2.236 44.212 42.059 -0.139 0.000 1.249 383 L HN 0.069 nan 8.230 nan 0.000 0.409 384 V N 5.914 125.706 119.914 -0.204 0.000 2.364 384 V HA 0.670 4.790 4.120 -0.001 0.000 0.272 384 V C -0.388 175.476 176.094 -0.384 0.000 1.036 384 V CA -0.356 61.776 62.300 -0.280 0.000 0.880 384 V CB 1.356 33.083 31.823 -0.160 0.000 0.991 384 V HN 0.612 nan 8.190 nan 0.000 0.460 385 V N 6.662 126.256 119.914 -0.533 0.000 2.891 385 V HA 0.614 4.733 4.120 -0.001 0.000 0.304 385 V C -1.746 173.924 176.094 -0.706 0.000 1.171 385 V CA -0.473 61.476 62.300 -0.585 0.000 0.943 385 V CB 2.324 33.901 31.823 -0.410 0.000 1.037 385 V HN 0.742 nan 8.190 nan 0.000 0.427 386 Y N 4.944 124.985 120.300 -0.431 0.000 2.602 386 Y HA 0.731 5.281 4.550 -0.001 0.000 0.330 386 Y C -0.252 175.418 175.900 -0.384 0.000 1.114 386 Y CA -0.682 57.056 58.100 -0.603 0.000 1.182 386 Y CB 1.777 39.667 38.460 -0.950 0.000 1.305 386 Y HN 0.766 nan 8.280 nan 0.000 0.502 387 Y N -0.424 119.755 120.300 -0.202 0.000 2.487 387 Y HA 0.807 5.357 4.550 -0.001 0.000 0.337 387 Y C -0.747 175.317 175.900 0.273 0.000 1.076 387 Y CA -1.460 56.633 58.100 -0.012 0.000 1.115 387 Y CB 0.854 39.302 38.460 -0.020 0.000 1.235 387 Y HN 0.420 nan 8.280 nan 0.000 0.468 388 V N -1.162 118.963 119.914 0.351 0.000 3.105 388 V HA 1.089 5.209 4.120 -0.001 0.000 0.311 388 V C 0.015 176.160 176.094 0.085 0.000 1.282 388 V CA -0.827 61.583 62.300 0.183 0.000 1.065 388 V CB 1.024 32.911 31.823 0.106 0.000 1.136 388 V HN 1.925 nan 8.190 nan 0.000 0.469 389 G N -0.600 108.144 108.800 -0.094 0.000 2.539 389 G HA2 0.076 4.036 3.960 -0.001 0.000 0.686 389 G HA3 0.076 4.036 3.960 -0.001 0.000 0.686 389 G C -0.331 174.508 174.900 -0.102 0.000 1.258 389 G CA -0.156 44.912 45.100 -0.053 0.000 0.846 389 G HN 0.964 nan 8.290 nan 0.000 0.647 390 M N 0.626 120.182 119.600 -0.072 0.000 2.202 390 M HA -0.036 4.444 4.480 -0.001 0.000 0.262 390 M C 1.821 178.087 176.300 -0.056 0.000 1.063 390 M CA 1.372 56.615 55.300 -0.095 0.000 1.097 390 M CB -0.885 31.683 32.600 -0.054 0.000 1.382 390 M HN 0.589 nan 8.290 nan 0.000 0.413 391 N N -0.317 118.375 118.700 -0.013 0.000 2.236 391 N HA 0.175 4.915 4.740 -0.001 0.000 0.196 391 N C 0.869 176.393 175.510 0.024 0.000 1.114 391 N CA 0.688 53.744 53.050 0.010 0.000 0.859 391 N CB 0.506 39.006 38.487 0.021 0.000 0.982 391 N HN 0.479 nan 8.380 nan 0.000 0.493 392 G N 2.868 111.706 108.800 0.063 0.000 2.305 392 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.287 392 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.287 392 G C 0.402 175.237 174.900 -0.109 0.000 1.036 392 G CA 0.656 45.846 45.100 0.149 0.000 0.887 392 G HN 0.581 nan 8.290 nan 0.000 0.505 393 N N -1.559 117.133 118.700 -0.013 0.000 2.194 393 N HA 0.181 4.921 4.740 -0.001 0.000 0.231 393 N C -0.235 175.283 175.510 0.014 0.000 1.247 393 N CA 0.181 53.203 53.050 -0.047 0.000 0.884 393 N CB 0.815 39.295 38.487 -0.012 0.000 1.146 393 N HN 0.299 nan 8.380 nan 0.000 0.516 394 V N 2.213 122.171 119.914 0.073 0.000 2.350 394 V HA 0.385 4.505 4.120 -0.001 0.000 0.285 394 V C 0.295 176.442 176.094 0.088 0.000 1.014 394 V CA -0.811 61.532 62.300 0.072 0.000 0.831 394 V CB 1.618 33.473 31.823 0.053 0.000 1.000 394 V HN 0.127 nan 8.190 nan 0.000 0.433 395 L N 4.310 125.554 121.223 0.035 0.000 2.410 395 L HA 0.416 4.755 4.340 -0.001 0.000 0.273 395 L C 0.493 177.210 176.870 -0.254 0.000 1.152 395 L CA 0.284 55.044 54.840 -0.135 0.000 0.855 395 L CB 0.483 42.442 42.059 -0.167 0.000 1.129 395 L HN 0.695 nan 8.230 nan 0.000 0.463 396 E N 3.268 123.234 120.200 -0.389 0.000 2.171 396 E HA 0.439 4.789 4.350 -0.001 0.000 0.271 396 E C -1.637 174.649 176.600 -0.523 0.000 0.916 396 E CA -0.688 55.557 56.400 -0.259 0.000 0.774 396 E CB 1.123 30.812 29.700 -0.018 0.000 1.128 396 E HN 0.341 nan 8.360 nan 0.000 0.403 397 F N 2.506 122.464 119.950 0.014 0.000 2.434 397 F HA 0.262 4.789 4.527 -0.001 0.000 0.355 397 F C 0.162 175.964 175.800 0.004 0.000 1.115 397 F CA -0.741 57.255 58.000 -0.008 0.000 1.010 397 F CB 2.076 41.071 39.000 -0.008 0.000 1.234 397 F HN 0.340 nan 8.300 nan 0.000 0.439 398 T N 0.862 115.486 114.554 0.115 0.000 3.658 398 T HA 0.344 4.694 4.350 -0.001 0.000 0.245 398 T C -2.903 171.829 174.700 0.055 0.000 1.292 398 T CA -2.033 60.120 62.100 0.089 0.000 1.598 398 T CB 0.360 69.285 68.868 0.095 0.000 0.861 398 T HN 0.122 nan 8.240 nan 0.000 0.663 399 P HA 0.326 nan 4.420 nan 0.000 0.272 399 P C -2.698 174.596 177.300 -0.011 0.000 1.240 399 P CA -1.510 61.603 63.100 0.022 0.000 0.791 399 P CB -0.369 31.349 31.700 0.030 0.000 0.978 400 P HA -0.002 nan 4.420 nan 0.000 0.264 400 P C 1.051 178.322 177.300 -0.049 0.000 1.173 400 P CA 0.631 63.678 63.100 -0.087 0.000 0.761 400 P CB 0.079 31.699 31.700 -0.133 0.000 0.794 401 L N 1.876 123.069 121.223 -0.051 0.000 2.465 401 L HA -0.071 4.268 4.340 -0.001 0.000 0.224 401 L C 1.712 178.566 176.870 -0.027 0.000 1.145 401 L CA 1.439 56.259 54.840 -0.034 0.000 0.834 401 L CB -0.988 41.047 42.059 -0.039 0.000 0.944 401 L HN 0.458 nan 8.230 nan 0.000 0.451 402 T N -2.817 111.722 114.554 -0.024 0.000 3.122 402 T HA 0.170 4.519 4.350 -0.001 0.000 0.250 402 T C 0.701 175.402 174.700 0.001 0.000 1.067 402 T CA -0.360 61.745 62.100 0.008 0.000 0.966 402 T CB -0.268 68.638 68.868 0.063 0.000 1.002 402 T HN 0.116 nan 8.240 nan 0.000 0.542 403 I N 4.333 124.894 120.570 -0.016 0.000 2.826 403 I HA 0.064 4.233 4.170 -0.001 0.000 0.295 403 I C 0.832 176.934 176.117 -0.026 0.000 1.213 403 I CA 0.074 61.363 61.300 -0.018 0.000 1.436 403 I CB 0.630 38.617 38.000 -0.022 0.000 1.348 403 I HN 0.369 nan 8.210 nan 0.000 0.570 404 T N 2.186 116.725 114.554 -0.025 0.000 2.882 404 T HA 0.143 4.493 4.350 -0.001 0.000 0.287 404 T C 0.982 175.639 174.700 -0.072 0.000 1.014 404 T CA -0.128 61.952 62.100 -0.033 0.000 1.049 404 T CB 1.446 70.304 68.868 -0.016 0.000 1.001 404 T HN 0.816 nan 8.240 nan 0.000 0.525 405 E N 1.214 121.361 120.200 -0.088 0.000 2.070 405 E HA -0.217 4.133 4.350 -0.001 0.000 0.197 405 E C 1.796 178.258 176.600 -0.230 0.000 1.004 405 E CA 1.981 58.270 56.400 -0.185 0.000 0.805 405 E CB -0.680 28.954 29.700 -0.109 0.000 0.744 405 E HN 0.816 nan 8.360 nan 0.000 0.451 406 T N 1.159 115.682 114.554 -0.052 0.000 2.684 406 T HA -0.172 4.177 4.350 -0.001 0.000 0.267 406 T C 1.293 175.994 174.700 0.001 0.000 1.036 406 T CA 1.412 63.529 62.100 0.029 0.000 1.148 406 T CB -0.464 68.428 68.868 0.041 0.000 0.863 406 T HN 0.252 nan 8.240 nan 0.000 0.436 407 D N 0.978 121.362 120.400 -0.026 0.000 2.133 407 D HA -0.062 4.578 4.640 -0.001 0.000 0.195 407 D C 2.066 178.343 176.300 -0.038 0.000 0.997 407 D CA 0.910 54.898 54.000 -0.021 0.000 0.840 407 D CB -0.379 40.410 40.800 -0.019 0.000 0.947 407 D HN 0.384 nan 8.370 nan 0.000 0.452 408 I N 0.609 121.114 120.570 -0.107 0.000 2.202 408 I HA -0.253 3.917 4.170 -0.001 0.000 0.242 408 I C 2.376 178.436 176.117 -0.094 0.000 1.091 408 I CA 0.972 62.190 61.300 -0.137 0.000 1.368 408 I CB -0.257 37.606 38.000 -0.228 0.000 1.058 408 I HN 0.079 nan 8.210 nan 0.000 0.410 409 H N 1.384 120.447 119.070 -0.012 0.000 2.321 409 H HA -0.129 4.426 4.556 -0.000 0.000 0.300 409 H C 2.244 177.568 175.328 -0.006 0.000 1.087 409 H CA 1.306 57.347 56.048 -0.011 0.000 1.319 409 H CB -0.384 29.372 29.762 -0.011 0.000 1.379 409 H HN 0.289 nan 8.280 nan 0.000 0.501 410 K N 0.372 120.839 120.400 0.112 0.000 2.063 410 K HA -0.089 4.230 4.320 -0.001 0.000 0.208 410 K C 2.423 179.046 176.600 0.037 0.000 1.048 410 K CA 1.160 57.480 56.287 0.055 0.000 0.928 410 K CB -0.067 32.451 32.500 0.030 0.000 0.713 410 K HN 0.190 nan 8.250 nan 0.000 0.442 411 A N 1.217 124.055 122.820 0.030 0.000 1.902 411 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 411 A C 2.114 179.729 177.584 0.051 0.000 1.181 411 A CA 1.255 53.309 52.037 0.029 0.000 0.623 411 A CB -0.624 18.392 19.000 0.027 0.000 0.818 411 A HN 0.169 nan 8.150 nan 0.000 0.443 412 L N -0.602 120.655 121.223 0.056 0.000 2.083 412 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 412 L C 2.389 179.308 176.870 0.081 0.000 1.083 412 L CA 1.716 56.597 54.840 0.070 0.000 0.752 412 L CB -0.480 41.622 42.059 0.072 0.000 0.899 412 L HN 0.469 nan 8.230 nan 0.000 0.433 413 D N 0.148 120.589 120.400 0.068 0.000 2.117 413 D HA -0.162 4.478 4.640 -0.001 0.000 0.198 413 D C 2.240 178.570 176.300 0.050 0.000 0.982 413 D CA 1.185 55.218 54.000 0.055 0.000 0.828 413 D CB 0.038 40.860 40.800 0.037 0.000 0.967 413 D HN 0.201 nan 8.370 nan 0.000 0.464 414 L N 0.026 121.268 121.223 0.031 0.000 2.156 414 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 414 L C 2.595 179.476 176.870 0.018 0.000 1.095 414 L CA 0.357 55.199 54.840 0.004 0.000 0.770 414 L CB -0.292 41.749 42.059 -0.031 0.000 0.914 414 L HN 0.203 nan 8.230 nan 0.000 0.439 415 L N -0.121 121.143 121.223 0.067 0.000 2.027 415 L HA -0.225 4.115 4.340 -0.001 0.000 0.206 415 L C 2.305 179.315 176.870 0.234 0.000 1.074 415 L CA 1.502 56.417 54.840 0.126 0.000 0.745 415 L CB -0.278 41.907 42.059 0.210 0.000 0.898 415 L HN 0.319 nan 8.230 nan 0.000 0.433 416 D N 0.177 120.711 120.400 0.223 0.000 2.106 416 D HA -0.290 4.350 4.640 -0.001 0.000 0.191 416 D C 2.242 178.655 176.300 0.189 0.000 0.997 416 D CA 1.588 55.743 54.000 0.259 0.000 0.834 416 D CB 0.009 40.923 40.800 0.191 0.000 0.956 416 D HN 0.066 nan 8.370 nan 0.000 0.448 417 R N -0.470 120.094 120.500 0.107 0.000 2.096 417 R HA -0.047 4.292 4.340 -0.001 0.000 0.235 417 R C 2.192 178.501 176.300 0.015 0.000 1.127 417 R CA 1.393 57.527 56.100 0.056 0.000 0.968 417 R CB -0.257 30.056 30.300 0.022 0.000 0.861 417 R HN 0.211 nan 8.270 nan 0.000 0.440 418 A N -0.383 122.423 122.820 -0.023 0.000 1.929 418 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 418 A C 1.885 179.366 177.584 -0.172 0.000 1.176 418 A CA 0.915 52.883 52.037 -0.115 0.000 0.628 418 A CB -0.568 18.321 19.000 -0.184 0.000 0.816 418 A HN 0.346 nan 8.150 nan 0.000 0.444 419 F N 0.872 120.701 119.950 -0.202 0.000 2.134 419 F HA -0.171 4.356 4.527 -0.001 0.000 0.299 419 F C 2.728 178.384 175.800 -0.240 0.000 1.097 419 F CA 1.778 59.565 58.000 -0.355 0.000 1.264 419 F CB -0.107 38.333 39.000 -0.933 0.000 1.001 419 F HN 0.151 nan 8.300 nan 0.000 0.479 420 S N -0.999 114.729 115.700 0.046 0.000 2.453 420 S HA -0.123 4.347 4.470 -0.001 0.000 0.231 420 S C 1.250 175.883 174.600 0.055 0.000 1.005 420 S CA 0.989 59.251 58.200 0.103 0.000 0.949 420 S CB -0.245 63.035 63.200 0.134 0.000 0.774 420 S HN 0.430 nan 8.310 nan 0.000 0.510 421 E N 0.544 120.754 120.200 0.016 0.000 2.624 421 E HA 0.158 4.507 4.350 -0.001 0.000 0.210 421 E C 1.169 177.763 176.600 -0.010 0.000 0.997 421 E CA -0.136 56.267 56.400 0.004 0.000 0.999 421 E CB 0.278 29.976 29.700 -0.003 0.000 1.040 421 E HN 0.420 nan 8.360 nan 0.000 0.469 422 L N -0.812 120.398 121.223 -0.023 0.000 2.217 422 L HA -0.018 4.321 4.340 -0.001 0.000 0.211 422 L C 2.141 179.004 176.870 -0.011 0.000 1.107 422 L CA 1.754 56.574 54.840 -0.034 0.000 0.783 422 L CB -0.699 41.317 42.059 -0.072 0.000 0.919 422 L HN -0.003 nan 8.230 nan 0.000 0.442 423 S N 0.044 115.745 115.700 0.002 0.000 2.507 423 S HA 0.043 4.513 4.470 -0.001 0.000 0.235 423 S C 2.054 176.656 174.600 0.003 0.000 0.988 423 S CA 0.500 58.703 58.200 0.005 0.000 0.944 423 S CB -0.715 62.494 63.200 0.014 0.000 0.762 423 S HN 0.604 nan 8.310 nan 0.000 0.526 424 A N 1.189 124.012 122.820 0.005 0.000 2.019 424 A HA 0.221 4.541 4.320 -0.001 0.000 0.219 424 A C 1.067 178.654 177.584 0.005 0.000 1.164 424 A CA 0.832 52.874 52.037 0.008 0.000 0.644 424 A CB -0.687 18.321 19.000 0.013 0.000 0.805 424 A HN 0.464 nan 8.150 nan 0.000 0.449 425 V N 2.095 122.006 119.914 -0.004 0.000 2.455 425 V HA 0.294 4.414 4.120 -0.001 0.000 0.273 425 V C 0.773 176.829 176.094 -0.062 0.000 1.045 425 V CA 0.039 62.313 62.300 -0.042 0.000 0.976 425 V CB 0.725 32.522 31.823 -0.044 0.000 0.993 425 V HN 0.546 nan 8.190 nan 0.000 0.475 426 S N 4.146 119.798 115.700 -0.081 0.000 2.610 426 S HA 0.255 4.725 4.470 -0.001 0.000 0.273 426 S C 0.985 175.544 174.600 -0.070 0.000 1.274 426 S CA -0.697 57.469 58.200 -0.057 0.000 1.023 426 S CB 0.935 64.112 63.200 -0.038 0.000 0.962 426 S HN 0.630 nan 8.310 nan 0.000 0.523 427 N N 1.716 120.394 118.700 -0.036 0.000 2.149 427 N HA -0.179 4.561 4.740 -0.001 0.000 0.188 427 N C 1.704 177.201 175.510 -0.022 0.000 1.019 427 N CA 1.778 54.815 53.050 -0.022 0.000 0.857 427 N CB -0.629 37.854 38.487 -0.007 0.000 0.997 427 N HN 0.974 nan 8.380 nan 0.000 0.426 428 E N 1.203 121.389 120.200 -0.024 0.000 2.077 428 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 428 E C 1.633 178.216 176.600 -0.028 0.000 0.989 428 E CA 1.262 57.649 56.400 -0.020 0.000 0.800 428 E CB -0.104 29.587 29.700 -0.015 0.000 0.746 428 E HN 0.365 nan 8.360 nan 0.000 0.452 429 E N 0.110 120.271 120.200 -0.065 0.000 2.077 429 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 429 E C 2.136 178.697 176.600 -0.065 0.000 0.989 429 E CA 1.461 57.797 56.400 -0.106 0.000 0.800 429 E CB -0.090 29.440 29.700 -0.283 0.000 0.746 429 E HN 0.407 nan 8.360 nan 0.000 0.452 430 I N 0.635 121.147 120.570 -0.097 0.000 2.252 430 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 430 I C 2.367 178.583 176.117 0.164 0.000 1.102 430 I CA 0.795 62.142 61.300 0.078 0.000 1.385 430 I CB -0.175 37.850 38.000 0.041 0.000 1.064 430 I HN 0.086 nan 8.210 nan 0.000 0.414 431 A N -0.005 122.856 122.820 0.068 0.000 2.131 431 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 431 A C 2.033 179.616 177.584 -0.001 0.000 1.158 431 A CA 1.278 53.341 52.037 0.043 0.000 0.665 431 A CB -0.359 18.648 19.000 0.013 0.000 0.795 431 A HN 0.407 nan 8.150 nan 0.000 0.460 432 Q N -1.338 118.433 119.800 -0.048 0.000 2.488 432 Q HA 0.110 4.449 4.340 -0.001 0.000 0.211 432 Q C -0.772 174.884 176.000 -0.573 0.000 0.967 432 Q CA 0.549 56.173 55.803 -0.298 0.000 0.926 432 Q CB -0.282 28.214 28.738 -0.402 0.000 0.992 432 Q HN 0.689 nan 8.270 nan 0.000 0.506 433 F N -0.800 119.179 119.950 0.049 0.000 2.499 433 F HA 0.460 4.987 4.527 -0.001 0.000 0.333 433 F C 0.895 176.685 175.800 -0.016 0.000 1.138 433 F CA -0.774 57.236 58.000 0.017 0.000 0.945 433 F CB 1.404 40.439 39.000 0.057 0.000 1.181 433 F HN -0.162 nan 8.300 nan 0.000 0.435 434 A N 2.961 125.813 122.820 0.053 0.000 2.019 434 A HA 0.308 4.627 4.320 -0.001 0.000 0.219 434 A C 1.884 179.459 177.584 -0.014 0.000 1.164 434 A CA 1.315 53.355 52.037 0.005 0.000 0.644 434 A CB -1.145 17.828 19.000 -0.044 0.000 0.805 434 A HN 1.276 nan 8.150 nan 0.000 0.449 435 G N -1.563 107.131 108.800 -0.177 0.000 2.596 435 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.295 435 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.295 435 G C 0.190 174.880 174.900 -0.350 0.000 1.240 435 G CA 0.371 45.219 45.100 -0.420 0.000 0.985 435 G HN 0.679 nan 8.290 nan 0.000 0.555 436 W N 0.000 121.291 121.300 -0.014 0.000 2.388 436 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 436 W CA 0.000 57.359 57.345 0.024 0.000 1.226 436 W CB 0.000 29.539 29.460 0.132 0.000 1.126 436 W HN 0.000 nan 8.180 nan 0.000 0.535