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 3mm9_1_E DATA FIRST_RESID 4 DATA SEQUENCE EGVKTDFGPP YFRDLLHPVI AKNYGKWKYH EVVKPGVIKR VAESGDVIYV DATA SEQUENCE VRFGTPRLLS IYTVRELCDI ADKYSDGYLR WTSRNNVEFF VTDESKIDDL DATA SEQUENCE INEVQERVGF PCGGTWDAVK GEYGLSNIVH TQGWIHCHTP AIDASGIVKA DATA SEQUENCE VMDELYEYFT DHKLPAMCRI SLACCANMCG AVHASDIAIV GIHRTPPIPN DATA SEQUENCE DEAIRKTcEI PSTVAACPTG ALKPDMKNKT IKVDVEKCMY CGNCYTMcPG DATA SEQUENCE MPLFDPENDG AAIMVGGKLS EARRMPELSK VVVPWVPNEP PRWPTLVKYV DATA SEQUENCE KQILEAWAAN ANKHERLIEW VDRIGWERFF ELTGLEFTQH LIDDYRITPY DATA SEQUENCE FYSEFRASTQ FKW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.602 176.600 0.004 0.000 1.382 4 E CA 0.000 56.400 56.400 0.001 0.000 0.976 4 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 5 G N 1.906 110.710 108.800 0.006 0.000 2.764 5 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.686 5 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.686 5 G C -0.286 174.622 174.900 0.014 0.000 1.258 5 G CA -0.183 44.925 45.100 0.012 0.000 0.846 5 G HN 0.406 nan 8.290 nan 0.000 0.596 6 V N 2.936 122.863 119.914 0.023 0.000 2.763 6 V HA 0.175 4.294 4.120 -0.000 0.000 0.306 6 V C 1.460 177.583 176.094 0.049 0.000 1.059 6 V CA 0.506 62.825 62.300 0.030 0.000 1.138 6 V CB 1.379 33.231 31.823 0.048 0.000 0.940 6 V HN 0.883 nan 8.190 nan 0.000 0.489 7 K N 3.043 123.459 120.400 0.027 0.000 2.451 7 K HA 0.249 4.569 4.320 -0.000 0.000 0.280 7 K C 0.170 176.939 176.600 0.283 0.000 1.020 7 K CA 0.158 56.476 56.287 0.051 0.000 1.008 7 K CB 0.476 32.869 32.500 -0.177 0.000 0.917 7 K HN 1.056 nan 8.250 nan 0.000 0.478 8 T N 0.118 114.872 114.554 0.334 0.000 2.838 8 T HA 0.218 4.568 4.350 -0.000 0.000 0.292 8 T C -0.669 174.191 174.700 0.267 0.000 1.113 8 T CA -0.716 61.579 62.100 0.325 0.000 1.008 8 T CB 1.150 70.096 68.868 0.130 0.000 1.259 8 T HN 0.752 nan 8.240 nan 0.000 0.520 9 D N 0.333 120.731 120.400 -0.004 0.000 2.708 9 D HA -0.159 4.481 4.640 -0.000 0.000 0.236 9 D C 0.296 176.606 176.300 0.016 0.000 1.146 9 D CA 1.182 55.151 54.000 -0.051 0.000 0.662 9 D CB -1.363 39.442 40.800 0.009 0.000 1.059 9 D HN 0.678 nan 8.370 nan 0.000 0.428 10 F N -1.250 118.706 119.950 0.009 0.000 2.717 10 F HA 0.420 4.947 4.527 -0.000 0.000 0.297 10 F C 1.451 177.261 175.800 0.017 0.000 1.113 10 F CA 0.430 58.435 58.000 0.008 0.000 1.319 10 F CB 0.170 39.173 39.000 0.006 0.000 1.097 10 F HN 0.205 nan 8.300 nan 0.000 0.595 11 G N 1.680 110.263 108.800 -0.362 0.000 2.782 11 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.228 11 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.228 11 G C -2.588 172.294 174.900 -0.030 0.000 1.372 11 G CA -0.766 44.234 45.100 -0.167 0.000 0.862 11 G HN 0.342 nan 8.290 nan 0.000 0.547 12 P HA 0.365 nan 4.420 nan 0.000 0.272 12 P C -2.049 175.359 177.300 0.180 0.000 1.230 12 P CA -0.775 62.392 63.100 0.112 0.000 0.788 12 P CB -0.338 31.429 31.700 0.111 0.000 0.949 13 P HA 0.041 nan 4.420 nan 0.000 0.272 13 P C -0.538 176.914 177.300 0.254 0.000 1.223 13 P CA -0.132 63.087 63.100 0.197 0.000 0.784 13 P CB 0.176 31.971 31.700 0.158 0.000 0.923 14 Y N 3.034 123.364 120.300 0.051 0.000 2.677 14 Y HA -0.022 4.528 4.550 -0.000 0.000 0.335 14 Y C 1.566 177.430 175.900 -0.061 0.000 1.162 14 Y CA -0.963 57.116 58.100 -0.036 0.000 1.483 14 Y CB -0.495 37.880 38.460 -0.142 0.000 1.209 14 Y HN 0.357 nan 8.280 nan 0.000 0.528 15 F N 3.183 123.107 119.950 -0.044 0.000 2.147 15 F HA -0.245 4.282 4.527 -0.000 0.000 0.301 15 F C 2.078 177.757 175.800 -0.201 0.000 1.084 15 F CA 1.838 59.791 58.000 -0.079 0.000 1.268 15 F CB -0.598 38.379 39.000 -0.038 0.000 1.009 15 F HN 0.440 nan 8.300 nan 0.000 0.486 16 R N 0.664 120.223 120.500 -1.568 0.000 2.096 16 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 16 R C 1.400 177.432 176.300 -0.446 0.000 1.127 16 R CA 1.803 57.208 56.100 -1.158 0.000 0.968 16 R CB -0.432 28.848 30.300 -1.699 0.000 0.861 16 R HN 0.369 nan 8.270 nan 0.000 0.440 17 D N 0.015 120.250 120.400 -0.275 0.000 2.347 17 D HA -0.061 4.579 4.640 -0.000 0.000 0.213 17 D C 0.914 177.265 176.300 0.086 0.000 0.985 17 D CA 0.653 54.631 54.000 -0.038 0.000 0.879 17 D CB 0.202 41.022 40.800 0.035 0.000 0.919 17 D HN 0.300 nan 8.370 nan 0.000 0.526 18 L N 0.531 121.815 121.223 0.102 0.000 2.783 18 L HA 0.244 4.584 4.340 -0.000 0.000 0.236 18 L C 0.110 177.218 176.870 0.397 0.000 1.225 18 L CA -0.066 54.930 54.840 0.260 0.000 1.026 18 L CB 0.038 42.221 42.059 0.206 0.000 1.314 18 L HN -0.213 nan 8.230 nan 0.000 0.489 19 L N -0.408 120.967 121.223 0.252 0.000 2.307 19 L HA 0.335 4.675 4.340 -0.000 0.000 0.284 19 L C 0.545 177.246 176.870 -0.282 0.000 1.023 19 L CA -0.678 54.221 54.840 0.098 0.000 0.810 19 L CB 1.224 43.314 42.059 0.052 0.000 1.231 19 L HN 0.110 nan 8.230 nan 0.000 0.423 20 H N 5.335 124.035 119.070 -0.618 0.000 3.125 20 H HA -0.027 4.529 4.556 -0.000 0.000 0.310 20 H C -1.809 173.210 175.328 -0.515 0.000 0.980 20 H CA -0.739 54.707 56.048 -1.004 0.000 1.422 20 H CB 1.379 30.847 29.762 -0.490 0.000 1.432 20 H HN 0.396 nan 8.280 nan 0.000 0.577 21 P HA -0.263 nan 4.420 nan 0.000 0.219 21 P C 1.804 178.953 177.300 -0.251 0.000 1.158 21 P CA 1.250 64.076 63.100 -0.457 0.000 0.895 21 P CB 0.181 31.602 31.700 -0.466 0.000 0.792 22 V N -1.005 118.801 119.914 -0.179 0.000 2.343 22 V HA -0.226 3.893 4.120 -0.000 0.000 0.247 22 V C 2.384 178.521 176.094 0.071 0.000 1.051 22 V CA 1.626 63.950 62.300 0.040 0.000 1.036 22 V CB -0.974 30.981 31.823 0.221 0.000 0.654 22 V HN 0.058 nan 8.190 nan 0.000 0.451 23 I N 0.054 120.701 120.570 0.128 0.000 2.202 23 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 23 I C 2.671 178.877 176.117 0.149 0.000 1.091 23 I CA 1.291 62.701 61.300 0.183 0.000 1.368 23 I CB -0.666 37.334 38.000 0.001 0.000 1.058 23 I HN 0.280 nan 8.210 nan 0.000 0.410 24 A N 1.162 124.003 122.820 0.036 0.000 1.859 24 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 24 A C 2.376 179.958 177.584 -0.005 0.000 1.198 24 A CA 2.394 54.437 52.037 0.010 0.000 0.629 24 A CB -0.745 18.201 19.000 -0.090 0.000 0.830 24 A HN 0.357 nan 8.150 nan 0.000 0.446 25 K N -0.627 119.736 120.400 -0.061 0.000 2.113 25 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 25 K C 0.985 177.512 176.600 -0.121 0.000 1.047 25 K CA 1.758 57.994 56.287 -0.085 0.000 0.928 25 K CB -0.147 32.293 32.500 -0.099 0.000 0.716 25 K HN 0.516 nan 8.250 nan 0.000 0.446 26 N N -0.241 118.338 118.700 -0.202 0.000 2.230 26 N HA -0.058 4.682 4.740 -0.000 0.000 0.202 26 N C -0.587 174.628 175.510 -0.493 0.000 1.119 26 N CA -0.125 52.647 53.050 -0.463 0.000 0.851 26 N CB 0.192 38.172 38.487 -0.846 0.000 0.990 26 N HN 0.169 nan 8.380 nan 0.000 0.497 27 Y N 2.025 122.180 120.300 -0.242 0.000 2.987 27 Y HA -0.093 4.456 4.550 -0.000 0.000 0.339 27 Y C 1.592 177.444 175.900 -0.081 0.000 1.272 27 Y CA 0.880 58.953 58.100 -0.045 0.000 1.562 27 Y CB 0.274 38.741 38.460 0.013 0.000 1.253 27 Y HN 0.376 nan 8.280 nan 0.000 0.604 28 G N 5.101 113.753 108.800 -0.246 0.000 2.450 28 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.302 28 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.302 28 G C 0.103 174.949 174.900 -0.090 0.000 0.957 28 G CA 0.878 45.918 45.100 -0.100 0.000 1.005 28 G HN 0.691 nan 8.290 nan 0.000 0.514 29 K N -1.165 119.051 120.400 -0.306 0.000 3.394 29 K HA 0.226 4.546 4.320 -0.000 0.000 0.175 29 K C -0.463 175.876 176.600 -0.435 0.000 1.047 29 K CA -0.666 55.448 56.287 -0.288 0.000 0.814 29 K CB 0.654 32.994 32.500 -0.266 0.000 0.803 29 K HN 0.345 nan 8.250 nan 0.000 0.522 30 W N 0.821 122.083 121.300 -0.064 0.000 2.375 30 W HA 0.358 5.017 4.660 -0.000 0.000 0.336 30 W C 1.402 177.897 176.519 -0.041 0.000 1.160 30 W CA -0.587 56.712 57.345 -0.077 0.000 1.266 30 W CB 1.088 30.489 29.460 -0.099 0.000 1.195 30 W HN 0.079 nan 8.180 nan 0.000 0.599 31 K N 0.683 121.196 120.400 0.188 0.000 2.108 31 K HA 0.062 4.382 4.320 -0.000 0.000 0.204 31 K C -0.648 176.126 176.600 0.290 0.000 1.036 31 K CA 0.815 57.215 56.287 0.188 0.000 0.965 31 K CB 0.314 32.927 32.500 0.189 0.000 0.804 31 K HN 0.537 nan 8.250 nan 0.000 0.454 32 Y N -1.343 119.020 120.300 0.106 0.000 2.641 32 Y HA 0.321 4.871 4.550 -0.000 0.000 0.333 32 Y C -0.893 175.035 175.900 0.046 0.000 1.174 32 Y CA -1.569 56.562 58.100 0.052 0.000 1.057 32 Y CB 0.432 38.874 38.460 -0.029 0.000 1.322 32 Y HN 0.032 nan 8.280 nan 0.000 0.457 33 H N 0.607 119.686 119.070 0.016 0.000 2.559 33 H HA 0.766 5.322 4.556 -0.000 0.000 0.343 33 H C -1.375 174.020 175.328 0.113 0.000 1.209 33 H CA -0.798 55.202 56.048 -0.080 0.000 1.287 33 H CB 2.421 32.088 29.762 -0.158 0.000 1.650 33 H HN 0.938 nan 8.280 nan 0.000 0.567 34 E N 1.688 121.854 120.200 -0.057 0.000 2.499 34 E HA 0.214 4.563 4.350 -0.000 0.000 0.327 34 E C -1.424 175.187 176.600 0.017 0.000 0.929 34 E CA -0.436 55.932 56.400 -0.054 0.000 0.788 34 E CB 1.873 31.640 29.700 0.112 0.000 1.452 34 E HN 0.469 nan 8.360 nan 0.000 0.387 35 V N 4.259 124.182 119.914 0.016 0.000 2.557 35 V HA -0.061 4.058 4.120 -0.000 0.000 0.301 35 V C 1.613 177.725 176.094 0.029 0.000 1.026 35 V CA 0.268 62.579 62.300 0.018 0.000 1.137 35 V CB 0.863 32.682 31.823 -0.008 0.000 0.917 35 V HN 0.600 nan 8.190 nan 0.000 0.484 36 V N 4.033 123.972 119.914 0.042 0.000 2.379 36 V HA -0.019 4.101 4.120 -0.000 0.000 0.245 36 V C 0.698 176.795 176.094 0.006 0.000 1.044 36 V CA 2.084 64.410 62.300 0.043 0.000 1.036 36 V CB -0.987 30.868 31.823 0.053 0.000 0.664 36 V HN 1.159 nan 8.190 nan 0.000 0.453 37 K N -1.249 119.143 120.400 -0.013 0.000 2.960 37 K HA 0.243 4.563 4.320 -0.000 0.000 0.296 37 K C -3.405 173.107 176.600 -0.146 0.000 1.092 37 K CA -1.306 54.936 56.287 -0.075 0.000 0.847 37 K CB 0.816 33.257 32.500 -0.097 0.000 1.458 37 K HN -0.138 nan 8.250 nan 0.000 0.359 38 P HA 0.053 nan 4.420 nan 0.000 0.267 38 P C 0.571 177.680 177.300 -0.318 0.000 1.209 38 P CA 1.600 64.376 63.100 -0.540 0.000 0.763 38 P CB 0.588 31.784 31.700 -0.841 0.000 0.816 39 G N 1.821 110.470 108.800 -0.253 0.000 2.175 39 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.244 39 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.244 39 G C -0.247 174.495 174.900 -0.264 0.000 0.982 39 G CA -0.070 44.846 45.100 -0.307 0.000 0.641 39 G HN 0.553 nan 8.290 nan 0.000 0.527 40 V N 1.443 121.256 119.914 -0.167 0.000 2.482 40 V HA 0.638 4.757 4.120 -0.000 0.000 0.295 40 V C -0.020 176.056 176.094 -0.030 0.000 1.026 40 V CA -0.783 61.463 62.300 -0.090 0.000 0.856 40 V CB 1.623 33.408 31.823 -0.063 0.000 1.001 40 V HN 0.351 nan 8.190 nan 0.000 0.424 41 I N 3.813 124.367 120.570 -0.028 0.000 2.362 41 I HA 0.496 4.666 4.170 -0.000 0.000 0.289 41 I C 0.053 176.164 176.117 -0.010 0.000 0.994 41 I CA -0.566 60.715 61.300 -0.031 0.000 1.158 41 I CB 1.497 39.425 38.000 -0.120 0.000 1.315 41 I HN 0.551 nan 8.210 nan 0.000 0.451 42 K N 7.011 127.405 120.400 -0.011 0.000 2.234 42 K HA 0.487 4.807 4.320 -0.000 0.000 0.282 42 K C -0.670 175.789 176.600 -0.236 0.000 1.039 42 K CA -0.424 55.754 56.287 -0.181 0.000 0.928 42 K CB 0.818 33.253 32.500 -0.108 0.000 1.039 42 K HN 0.598 nan 8.250 nan 0.000 0.470 43 R N 3.143 123.430 120.500 -0.355 0.000 2.476 43 R HA 0.353 4.692 4.340 -0.000 0.000 0.305 43 R C -1.383 174.762 176.300 -0.260 0.000 0.965 43 R CA -0.908 54.993 56.100 -0.331 0.000 0.867 43 R CB 2.102 32.129 30.300 -0.455 0.000 1.176 43 R HN 0.320 nan 8.270 nan 0.000 0.447 44 V N 2.838 122.543 119.914 -0.348 0.000 2.384 44 V HA 0.451 4.570 4.120 -0.000 0.000 0.287 44 V C 0.507 176.589 176.094 -0.019 0.000 1.020 44 V CA -0.833 61.294 62.300 -0.289 0.000 0.850 44 V CB 1.441 32.871 31.823 -0.654 0.000 0.987 44 V HN 0.939 nan 8.190 nan 0.000 0.436 45 A N 3.395 126.237 122.820 0.036 0.000 2.366 45 A HA 0.300 4.620 4.320 -0.000 0.000 0.250 45 A C 1.114 178.628 177.584 -0.117 0.000 1.099 45 A CA 0.025 51.960 52.037 -0.170 0.000 0.794 45 A CB 0.142 18.911 19.000 -0.385 0.000 1.056 45 A HN 0.933 nan 8.150 nan 0.000 0.499 46 E N -0.119 119.985 120.200 -0.161 0.000 2.152 46 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 46 E C 1.909 178.462 176.600 -0.078 0.000 0.983 46 E CA 1.334 57.685 56.400 -0.081 0.000 0.818 46 E CB -0.050 29.599 29.700 -0.085 0.000 0.758 46 E HN 0.799 nan 8.360 nan 0.000 0.467 47 S N -1.044 114.581 115.700 -0.125 0.000 2.660 47 S HA 0.109 4.578 4.470 -0.000 0.000 0.223 47 S C 1.560 176.122 174.600 -0.063 0.000 0.963 47 S CA 0.467 58.610 58.200 -0.095 0.000 0.932 47 S CB 0.249 63.374 63.200 -0.124 0.000 0.775 47 S HN 0.392 nan 8.310 nan 0.000 0.531 48 G N 0.918 109.687 108.800 -0.051 0.000 2.268 48 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.240 48 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.240 48 G C -0.289 174.595 174.900 -0.027 0.000 1.010 48 G CA 0.008 45.095 45.100 -0.022 0.000 0.618 48 G HN 0.583 nan 8.290 nan 0.000 0.516 49 D N 0.441 120.811 120.400 -0.049 0.000 2.449 49 D HA 0.394 5.034 4.640 -0.000 0.000 0.236 49 D C 0.398 176.685 176.300 -0.022 0.000 1.149 49 D CA 0.532 54.513 54.000 -0.031 0.000 0.878 49 D CB 1.669 42.437 40.800 -0.053 0.000 1.198 49 D HN 0.284 nan 8.370 nan 0.000 0.446 50 V N 3.369 123.277 119.914 -0.011 0.000 2.443 50 V HA 0.396 4.515 4.120 -0.000 0.000 0.293 50 V C 0.144 176.182 176.094 -0.094 0.000 1.021 50 V CA -0.718 61.525 62.300 -0.096 0.000 0.848 50 V CB 1.711 33.459 31.823 -0.124 0.000 0.998 50 V HN 0.395 nan 8.190 nan 0.000 0.424 51 I N 4.415 124.902 120.570 -0.139 0.000 2.509 51 I HA 0.534 4.704 4.170 -0.000 0.000 0.293 51 I C -1.342 174.629 176.117 -0.244 0.000 1.020 51 I CA -0.712 60.538 61.300 -0.083 0.000 1.088 51 I CB 2.124 40.161 38.000 0.062 0.000 1.267 51 I HN 0.552 nan 8.210 nan 0.000 0.430 52 Y N 6.122 126.450 120.300 0.048 0.000 2.353 52 Y HA 0.392 4.942 4.550 -0.001 0.000 0.340 52 Y C -0.072 175.862 175.900 0.058 0.000 0.972 52 Y CA -0.654 57.463 58.100 0.029 0.000 1.157 52 Y CB 1.383 39.859 38.460 0.028 0.000 1.157 52 Y HN 0.130 nan 8.280 nan 0.000 0.495 53 V N 5.568 125.562 119.914 0.133 0.000 2.406 53 V HA 0.355 4.475 4.120 -0.000 0.000 0.272 53 V C -0.265 175.849 176.094 0.032 0.000 1.043 53 V CA -0.725 61.640 62.300 0.108 0.000 0.915 53 V CB 1.002 32.845 31.823 0.033 0.000 0.988 53 V HN 0.474 nan 8.190 nan 0.000 0.466 54 V N 5.840 125.772 119.914 0.030 0.000 2.487 54 V HA 0.539 4.658 4.120 -0.000 0.000 0.298 54 V C -0.001 175.990 176.094 -0.172 0.000 1.028 54 V CA -0.807 61.431 62.300 -0.103 0.000 0.860 54 V CB 1.816 33.587 31.823 -0.086 0.000 0.991 54 V HN 0.849 nan 8.190 nan 0.000 0.427 55 R N 3.256 123.525 120.500 -0.385 0.000 2.460 55 R HA 0.726 5.066 4.340 -0.000 0.000 0.303 55 R C -1.731 174.284 176.300 -0.476 0.000 0.968 55 R CA -0.395 55.550 56.100 -0.258 0.000 0.889 55 R CB 1.201 31.405 30.300 -0.160 0.000 1.123 55 R HN 0.567 nan 8.270 nan 0.000 0.455 56 F N 0.618 120.646 119.950 0.130 0.000 2.546 56 F HA 0.451 4.978 4.527 -0.000 0.000 0.320 56 F C 0.945 176.903 175.800 0.265 0.000 1.076 56 F CA -0.934 57.203 58.000 0.229 0.000 0.928 56 F CB 1.847 40.995 39.000 0.246 0.000 1.189 56 F HN 0.572 nan 8.300 nan 0.000 0.465 57 G N 0.495 109.573 108.800 0.464 0.000 2.442 57 G HA2 0.494 4.454 3.960 -0.000 0.000 0.249 57 G HA3 0.494 4.454 3.960 -0.000 0.000 0.249 57 G C -0.520 174.241 174.900 -0.232 0.000 1.263 57 G CA -0.243 44.903 45.100 0.076 0.000 0.846 57 G HN 0.752 nan 8.290 nan 0.000 0.555 58 T N -0.236 114.170 114.554 -0.247 0.000 2.907 58 T HA 0.589 4.939 4.350 -0.000 0.000 0.292 58 T C -2.238 172.297 174.700 -0.276 0.000 1.043 58 T CA -1.738 60.059 62.100 -0.505 0.000 1.003 58 T CB 2.694 71.608 68.868 0.076 0.000 1.084 58 T HN 0.128 nan 8.240 nan 0.000 0.483 59 P HA 0.127 nan 4.420 nan 0.000 0.242 59 P C 0.998 178.351 177.300 0.088 0.000 1.197 59 P CA 0.142 63.202 63.100 -0.065 0.000 0.765 59 P CB -0.029 31.665 31.700 -0.010 0.000 0.936 60 R N -2.278 118.289 120.500 0.112 0.000 1.238 60 R HA -0.236 4.103 4.340 -0.000 0.000 0.031 60 R C 0.092 176.425 176.300 0.055 0.000 0.958 60 R CA 1.105 57.268 56.100 0.104 0.000 1.983 60 R CB -1.937 28.427 30.300 0.105 0.000 0.178 60 R HN 0.208 nan 8.270 nan 0.000 0.730 61 L N 2.530 123.791 121.223 0.064 0.000 2.462 61 L HA 0.393 4.733 4.340 -0.000 0.000 0.272 61 L C -0.722 176.213 176.870 0.107 0.000 1.166 61 L CA 0.281 55.155 54.840 0.057 0.000 0.880 61 L CB 0.473 42.571 42.059 0.065 0.000 1.142 61 L HN 0.283 nan 8.230 nan 0.000 0.473 62 L N 4.537 125.821 121.223 0.102 0.000 2.470 62 L HA 0.303 4.642 4.340 -0.000 0.000 0.268 62 L C -0.162 176.779 176.870 0.119 0.000 0.964 62 L CA -0.395 54.543 54.840 0.163 0.000 0.839 62 L CB 2.146 44.337 42.059 0.219 0.000 1.276 62 L HN 0.564 nan 8.230 nan 0.000 0.403 63 S N 1.694 117.483 115.700 0.149 0.000 2.560 63 S HA 0.103 4.573 4.470 -0.000 0.000 0.284 63 S C 1.321 175.969 174.600 0.080 0.000 1.327 63 S CA -0.366 57.916 58.200 0.137 0.000 1.055 63 S CB 0.477 63.809 63.200 0.220 0.000 0.868 63 S HN 0.505 nan 8.310 nan 0.000 0.506 64 I N 3.015 123.558 120.570 -0.046 0.000 2.567 64 I HA -0.036 4.134 4.170 -0.000 0.000 0.257 64 I C 1.359 177.361 176.117 -0.193 0.000 1.184 64 I CA 1.272 62.476 61.300 -0.158 0.000 1.451 64 I CB -0.725 37.105 38.000 -0.283 0.000 1.089 64 I HN 0.715 nan 8.210 nan 0.000 0.441 65 Y N 1.368 121.696 120.300 0.048 0.000 2.337 65 Y HA -0.074 4.476 4.550 -0.001 0.000 0.293 65 Y C 2.711 178.632 175.900 0.036 0.000 1.123 65 Y CA 1.484 59.606 58.100 0.037 0.000 1.201 65 Y CB -0.796 37.682 38.460 0.029 0.000 1.011 65 Y HN 0.124 nan 8.280 nan 0.000 0.545 66 T N -0.504 114.162 114.554 0.187 0.000 2.821 66 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 66 T C 2.068 176.837 174.700 0.114 0.000 1.046 66 T CA 1.356 63.526 62.100 0.117 0.000 1.139 66 T CB -0.532 68.427 68.868 0.151 0.000 0.871 66 T HN 0.093 nan 8.240 nan 0.000 0.454 67 V N 1.175 121.170 119.914 0.135 0.000 2.407 67 V HA -0.133 3.987 4.120 -0.000 0.000 0.248 67 V C 2.562 178.716 176.094 0.101 0.000 1.055 67 V CA 1.556 63.948 62.300 0.154 0.000 1.049 67 V CB -0.550 31.340 31.823 0.112 0.000 0.662 67 V HN 0.321 nan 8.190 nan 0.000 0.455 68 R N -0.340 120.199 120.500 0.065 0.000 2.073 68 R HA -0.109 4.231 4.340 -0.000 0.000 0.229 68 R C 2.339 178.677 176.300 0.064 0.000 1.120 68 R CA 1.338 57.473 56.100 0.057 0.000 0.967 68 R CB -0.095 30.242 30.300 0.062 0.000 0.862 68 R HN 0.548 nan 8.270 nan 0.000 0.436 69 E N 0.114 120.353 120.200 0.064 0.000 2.274 69 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 69 E C 1.782 178.391 176.600 0.016 0.000 0.996 69 E CA 0.537 56.955 56.400 0.031 0.000 0.840 69 E CB 0.169 29.872 29.700 0.004 0.000 0.772 69 E HN 0.358 nan 8.360 nan 0.000 0.491 70 L N -0.129 121.114 121.223 0.033 0.000 2.291 70 L HA -0.141 4.198 4.340 -0.000 0.000 0.214 70 L C 2.257 179.180 176.870 0.087 0.000 1.120 70 L CA 0.396 55.272 54.840 0.059 0.000 0.799 70 L CB -0.120 41.976 42.059 0.062 0.000 0.925 70 L HN 0.292 nan 8.230 nan 0.000 0.446 71 C N -0.416 118.925 119.300 0.067 0.000 2.485 71 C HA -0.053 4.406 4.460 -0.000 0.000 0.278 71 C C 2.311 177.343 174.990 0.070 0.000 1.356 71 C CA 0.026 59.078 59.018 0.057 0.000 1.747 71 C CB -0.438 27.328 27.740 0.043 0.000 2.001 71 C HN 0.526 nan 8.230 nan 0.000 0.501 72 D N 1.597 122.035 120.400 0.064 0.000 2.097 72 D HA -0.087 4.552 4.640 -0.000 0.000 0.195 72 D C 1.860 178.211 176.300 0.085 0.000 0.989 72 D CA 1.212 55.246 54.000 0.058 0.000 0.827 72 D CB -0.456 40.368 40.800 0.040 0.000 0.966 72 D HN 0.430 nan 8.370 nan 0.000 0.456 73 I N 1.210 121.847 120.570 0.111 0.000 2.208 73 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 73 I C 2.456 178.763 176.117 0.315 0.000 1.097 73 I CA 1.189 62.602 61.300 0.188 0.000 1.363 73 I CB -0.390 37.644 38.000 0.058 0.000 1.051 73 I HN -0.070 nan 8.210 nan 0.000 0.413 74 A N 0.543 123.554 122.820 0.319 0.000 1.972 74 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 74 A C 1.952 179.662 177.584 0.210 0.000 1.169 74 A CA 1.962 54.177 52.037 0.298 0.000 0.635 74 A CB -0.507 18.551 19.000 0.096 0.000 0.810 74 A HN 0.406 nan 8.150 nan 0.000 0.446 75 D N -0.754 119.725 120.400 0.132 0.000 2.194 75 D HA -0.080 4.560 4.640 -0.000 0.000 0.204 75 D C 1.867 178.203 176.300 0.060 0.000 0.964 75 D CA 1.186 55.241 54.000 0.092 0.000 0.846 75 D CB -0.103 40.727 40.800 0.050 0.000 0.962 75 D HN 0.542 nan 8.370 nan 0.000 0.490 76 K N -0.303 120.108 120.400 0.020 0.000 2.031 76 K HA -0.115 4.204 4.320 -0.000 0.000 0.205 76 K C 1.442 177.891 176.600 -0.252 0.000 1.049 76 K CA 1.134 57.313 56.287 -0.179 0.000 0.939 76 K CB 0.108 32.426 32.500 -0.303 0.000 0.717 76 K HN 0.131 nan 8.250 nan 0.000 0.438 77 Y N -1.340 119.020 120.300 0.100 0.000 2.462 77 Y HA 0.132 4.681 4.550 -0.000 0.000 0.253 77 Y C 1.000 177.010 175.900 0.183 0.000 1.095 77 Y CA 0.094 58.258 58.100 0.105 0.000 1.283 77 Y CB 1.189 39.665 38.460 0.026 0.000 1.138 77 Y HN 0.062 nan 8.280 nan 0.000 0.522 78 S N -1.355 114.567 115.700 0.369 0.000 2.901 78 S HA 0.203 4.673 4.470 -0.000 0.000 0.248 78 S C -0.593 174.264 174.600 0.427 0.000 1.021 78 S CA -0.492 57.921 58.200 0.356 0.000 1.090 78 S CB -0.323 63.086 63.200 0.348 0.000 1.039 78 S HN 0.305 nan 8.310 nan 0.000 0.514 79 D N 1.258 121.883 120.400 0.374 0.000 3.012 79 D HA -0.174 4.466 4.640 -0.000 0.000 0.222 79 D C 1.002 177.554 176.300 0.420 0.000 1.167 79 D CA 1.688 55.936 54.000 0.414 0.000 0.854 79 D CB -1.699 39.416 40.800 0.524 0.000 1.107 79 D HN 1.513 nan 8.370 nan 0.000 0.421 80 G N -0.580 108.370 108.800 0.250 0.000 2.182 80 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.248 80 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.248 80 G C -0.276 174.537 174.900 -0.145 0.000 1.042 80 G CA 0.428 45.548 45.100 0.034 0.000 0.775 80 G HN 0.457 nan 8.290 nan 0.000 0.501 81 Y N -0.880 119.541 120.300 0.202 0.000 2.457 81 Y HA 0.735 5.285 4.550 -0.001 0.000 0.343 81 Y C 0.416 176.376 175.900 0.100 0.000 0.994 81 Y CA -0.733 57.519 58.100 0.253 0.000 1.031 81 Y CB 2.014 40.753 38.460 0.464 0.000 1.246 81 Y HN 0.636 nan 8.280 nan 0.000 0.449 82 L N 1.301 122.616 121.223 0.152 0.000 2.710 82 L HA 0.841 5.181 4.340 -0.000 0.000 0.260 82 L C -1.525 175.303 176.870 -0.070 0.000 0.993 82 L CA -1.271 53.347 54.840 -0.370 0.000 0.877 82 L CB 2.802 44.406 42.059 -0.759 0.000 1.461 82 L HN 0.741 nan 8.230 nan 0.000 0.413 83 R N 0.076 120.428 120.500 -0.248 0.000 2.888 83 R HA 0.634 4.974 4.340 -0.000 0.000 0.264 83 R C -1.806 174.466 176.300 -0.045 0.000 1.045 83 R CA -0.845 55.308 56.100 0.088 0.000 0.962 83 R CB 1.843 32.318 30.300 0.291 0.000 1.210 83 R HN 0.732 nan 8.270 nan 0.000 0.479 84 W N 1.182 122.500 121.300 0.029 0.000 2.578 84 W HA 0.302 4.961 4.660 -0.000 0.000 0.353 84 W C 0.028 176.584 176.519 0.061 0.000 1.088 84 W CA -0.515 56.857 57.345 0.045 0.000 1.235 84 W CB 2.439 31.930 29.460 0.051 0.000 1.362 84 W HN 0.769 nan 8.180 nan 0.000 0.592 85 T N -1.864 112.861 114.554 0.284 0.000 2.912 85 T HA 0.124 4.473 4.350 -0.000 0.000 0.280 85 T C 1.257 176.075 174.700 0.198 0.000 0.989 85 T CA -0.122 62.097 62.100 0.198 0.000 0.995 85 T CB 1.383 70.344 68.868 0.155 0.000 1.077 85 T HN 0.377 nan 8.240 nan 0.000 0.531 86 S N 0.055 115.841 115.700 0.145 0.000 2.465 86 S HA -0.090 4.380 4.470 -0.000 0.000 0.241 86 S C 1.520 176.191 174.600 0.119 0.000 1.000 86 S CA 0.394 58.663 58.200 0.115 0.000 0.964 86 S CB -0.539 62.714 63.200 0.088 0.000 0.763 86 S HN 0.756 nan 8.310 nan 0.000 0.512 87 R N 0.961 121.553 120.500 0.153 0.000 2.427 87 R HA 0.267 4.606 4.340 -0.000 0.000 0.262 87 R C -0.222 176.191 176.300 0.187 0.000 0.943 87 R CA 0.077 56.270 56.100 0.155 0.000 1.081 87 R CB -0.006 30.392 30.300 0.164 0.000 1.166 87 R HN 0.340 nan 8.270 nan 0.000 0.534 88 N N 0.452 119.288 118.700 0.227 0.000 2.850 88 N HA -0.163 4.576 4.740 -0.000 0.000 0.249 88 N C -0.881 174.866 175.510 0.394 0.000 1.060 88 N CA 0.701 53.939 53.050 0.313 0.000 0.825 88 N CB -1.314 37.296 38.487 0.204 0.000 1.132 88 N HN 0.281 nan 8.380 nan 0.000 0.564 89 N N 0.480 119.365 118.700 0.308 0.000 2.445 89 N HA 0.378 5.118 4.740 -0.000 0.000 0.264 89 N C -0.078 175.473 175.510 0.068 0.000 1.227 89 N CA -0.200 52.988 53.050 0.231 0.000 0.963 89 N CB 1.642 40.264 38.487 0.226 0.000 1.188 89 N HN 0.011 nan 8.380 nan 0.000 0.491 90 V N 0.570 120.444 119.914 -0.068 0.000 2.513 90 V HA 0.296 4.416 4.120 -0.000 0.000 0.299 90 V C -0.508 175.546 176.094 -0.067 0.000 1.035 90 V CA -0.502 61.538 62.300 -0.434 0.000 0.889 90 V CB 1.288 32.673 31.823 -0.729 0.000 0.988 90 V HN 0.551 nan 8.190 nan 0.000 0.440 91 E N 4.912 124.947 120.200 -0.274 0.000 2.212 91 E HA 0.488 4.837 4.350 -0.000 0.000 0.268 91 E C -1.729 174.549 176.600 -0.536 0.000 0.902 91 E CA -0.421 55.867 56.400 -0.186 0.000 0.779 91 E CB 2.461 32.051 29.700 -0.183 0.000 1.172 91 E HN 0.547 nan 8.360 nan 0.000 0.409 92 F N 1.123 120.865 119.950 -0.347 0.000 2.492 92 F HA 0.413 4.940 4.527 -0.000 0.000 0.327 92 F C -0.299 175.278 175.800 -0.373 0.000 1.079 92 F CA -0.856 56.898 58.000 -0.410 0.000 0.967 92 F CB 0.931 39.897 39.000 -0.057 0.000 1.169 92 F HN 0.361 nan 8.300 nan 0.000 0.472 93 F N 2.627 122.661 119.950 0.141 0.000 2.319 93 F HA 0.441 4.967 4.527 -0.001 0.000 0.356 93 F C -0.302 175.485 175.800 -0.022 0.000 1.100 93 F CA -1.189 56.788 58.000 -0.039 0.000 1.220 93 F CB 0.177 39.017 39.000 -0.266 0.000 1.506 93 F HN -0.058 nan 8.300 nan 0.000 0.512 94 V N 1.719 121.785 119.914 0.253 0.000 2.509 94 V HA 0.311 4.431 4.120 -0.000 0.000 0.284 94 V C 0.924 177.176 176.094 0.263 0.000 1.047 94 V CA -0.094 62.349 62.300 0.240 0.000 0.952 94 V CB 1.324 33.274 31.823 0.211 0.000 0.988 94 V HN 0.785 nan 8.190 nan 0.000 0.469 95 T N -0.034 114.663 114.554 0.238 0.000 3.115 95 T HA 0.041 4.391 4.350 -0.000 0.000 0.235 95 T C 0.674 175.526 174.700 0.254 0.000 0.999 95 T CA 0.252 62.502 62.100 0.251 0.000 1.276 95 T CB -0.173 68.829 68.868 0.223 0.000 0.967 95 T HN 0.534 nan 8.240 nan 0.000 0.420 96 D N 2.910 123.414 120.400 0.174 0.000 2.382 96 D HA 0.101 4.741 4.640 -0.000 0.000 0.259 96 D C 0.936 177.263 176.300 0.046 0.000 1.224 96 D CA -0.175 53.894 54.000 0.116 0.000 0.894 96 D CB 1.255 42.109 40.800 0.089 0.000 1.127 96 D HN 0.698 nan 8.370 nan 0.000 0.487 97 E N 1.271 121.443 120.200 -0.046 0.000 2.481 97 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 97 E C 1.532 178.003 176.600 -0.216 0.000 1.047 97 E CA 0.515 56.719 56.400 -0.326 0.000 0.867 97 E CB -0.035 29.204 29.700 -0.769 0.000 0.858 97 E HN 0.311 nan 8.360 nan 0.000 0.513 98 S N 2.019 117.666 115.700 -0.088 0.000 2.343 98 S HA -0.235 4.234 4.470 -0.000 0.000 0.219 98 S C 1.856 176.438 174.600 -0.030 0.000 1.033 98 S CA 1.027 59.196 58.200 -0.052 0.000 1.014 98 S CB -0.439 62.753 63.200 -0.012 0.000 0.915 98 S HN 0.217 nan 8.310 nan 0.000 0.435 99 K N 1.146 121.560 120.400 0.024 0.000 2.366 99 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 99 K C 1.914 178.538 176.600 0.041 0.000 1.045 99 K CA 1.369 57.721 56.287 0.110 0.000 0.934 99 K CB -0.755 31.868 32.500 0.206 0.000 0.746 99 K HN 0.494 nan 8.250 nan 0.000 0.470 100 I N 1.399 121.936 120.570 -0.054 0.000 2.113 100 I HA -0.370 3.799 4.170 -0.000 0.000 0.242 100 I C 1.673 177.714 176.117 -0.126 0.000 1.057 100 I CA 1.573 62.806 61.300 -0.111 0.000 1.314 100 I CB -0.331 37.554 38.000 -0.191 0.000 1.022 100 I HN 0.188 nan 8.210 nan 0.000 0.408 101 D N 0.484 120.824 120.400 -0.101 0.000 2.103 101 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 101 D C 1.777 178.013 176.300 -0.106 0.000 0.978 101 D CA 1.054 54.998 54.000 -0.095 0.000 0.829 101 D CB -0.354 40.404 40.800 -0.070 0.000 0.981 101 D HN 0.230 nan 8.370 nan 0.000 0.464 102 D N 0.245 120.604 120.400 -0.069 0.000 2.154 102 D HA -0.188 4.452 4.640 -0.000 0.000 0.190 102 D C 2.065 178.166 176.300 -0.331 0.000 1.003 102 D CA 0.654 54.620 54.000 -0.057 0.000 0.849 102 D CB -0.528 40.369 40.800 0.160 0.000 0.942 102 D HN 0.165 nan 8.370 nan 0.000 0.446 103 L N 0.536 121.304 121.223 -0.758 0.000 1.970 103 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 103 L C 2.231 178.802 176.870 -0.500 0.000 1.071 103 L CA 1.540 55.672 54.840 -1.180 0.000 0.751 103 L CB -0.676 40.711 42.059 -1.120 0.000 0.889 103 L HN 0.057 nan 8.230 nan 0.000 0.432 104 I N 0.203 120.650 120.570 -0.204 0.000 2.121 104 I HA -0.459 3.711 4.170 -0.000 0.000 0.243 104 I C 2.334 178.432 176.117 -0.032 0.000 1.047 104 I CA 1.888 63.191 61.300 0.005 0.000 1.308 104 I CB -0.576 37.393 38.000 -0.052 0.000 1.015 104 I HN 0.505 nan 8.210 nan 0.000 0.410 105 N N 0.378 119.023 118.700 -0.092 0.000 2.039 105 N HA -0.222 4.517 4.740 -0.000 0.000 0.193 105 N C 1.769 177.227 175.510 -0.087 0.000 1.044 105 N CA 1.496 54.508 53.050 -0.063 0.000 0.847 105 N CB -0.332 38.128 38.487 -0.046 0.000 1.030 105 N HN 0.361 nan 8.380 nan 0.000 0.422 106 E N 0.182 120.293 120.200 -0.148 0.000 2.070 106 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 106 E C 1.868 178.356 176.600 -0.186 0.000 1.004 106 E CA 1.107 57.428 56.400 -0.132 0.000 0.805 106 E CB 0.049 29.694 29.700 -0.092 0.000 0.744 106 E HN 0.039 nan 8.360 nan 0.000 0.451 107 V N 0.584 120.316 119.914 -0.303 0.000 2.332 107 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 107 V C 2.415 178.397 176.094 -0.187 0.000 1.055 107 V CA 2.152 64.226 62.300 -0.376 0.000 1.038 107 V CB -0.523 30.857 31.823 -0.739 0.000 0.651 107 V HN 0.303 nan 8.190 nan 0.000 0.450 108 Q N -0.503 119.264 119.800 -0.055 0.000 2.124 108 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 108 Q C 2.270 178.258 176.000 -0.019 0.000 0.977 108 Q CA 1.486 57.301 55.803 0.020 0.000 0.850 108 Q CB -0.175 28.595 28.738 0.054 0.000 0.901 108 Q HN 0.501 nan 8.270 nan 0.000 0.429 109 E N -0.458 119.712 120.200 -0.050 0.000 2.208 109 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 109 E C 1.558 178.123 176.600 -0.059 0.000 0.988 109 E CA 0.815 57.190 56.400 -0.042 0.000 0.828 109 E CB 0.271 29.948 29.700 -0.038 0.000 0.763 109 E HN 0.368 nan 8.360 nan 0.000 0.478 110 R N -0.632 119.804 120.500 -0.106 0.000 2.076 110 R HA 0.071 4.410 4.340 -0.000 0.000 0.203 110 R C 2.300 178.499 176.300 -0.167 0.000 1.229 110 R CA 1.070 57.097 56.100 -0.122 0.000 1.094 110 R CB -0.080 30.136 30.300 -0.139 0.000 0.991 110 R HN 0.075 nan 8.270 nan 0.000 0.471 111 V N -2.348 117.380 119.914 -0.309 0.000 3.644 111 V HA 0.435 4.555 4.120 -0.000 0.000 0.267 111 V C 0.934 176.873 176.094 -0.259 0.000 1.277 111 V CA 0.490 62.490 62.300 -0.501 0.000 1.096 111 V CB 0.256 31.363 31.823 -1.194 0.000 0.828 111 V HN 0.545 nan 8.190 nan 0.000 0.446 112 G N 0.900 109.654 108.800 -0.077 0.000 2.272 112 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.280 112 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.280 112 G C -0.518 174.646 174.900 0.439 0.000 1.067 112 G CA 0.271 45.460 45.100 0.149 0.000 0.902 112 G HN 0.434 nan 8.290 nan 0.000 0.500 113 F N 1.254 121.251 119.950 0.079 0.000 2.404 113 F HA 0.450 4.977 4.527 -0.001 0.000 0.354 113 F C -1.331 174.637 175.800 0.280 0.000 1.122 113 F CA -3.691 54.402 58.000 0.155 0.000 1.080 113 F CB 1.548 40.627 39.000 0.132 0.000 1.131 113 F HN -0.034 nan 8.300 nan 0.000 0.471 114 P HA 0.026 nan 4.420 nan 0.000 0.275 114 P C -0.087 177.476 177.300 0.438 0.000 1.228 114 P CA -0.235 63.113 63.100 0.413 0.000 0.786 114 P CB 1.235 33.156 31.700 0.368 0.000 0.927 115 C N 2.713 122.119 119.300 0.177 0.000 2.601 115 C HA 0.683 5.143 4.460 -0.000 0.000 0.409 115 C C 1.078 175.955 174.990 -0.190 0.000 1.293 115 C CA 1.792 60.689 59.018 -0.202 0.000 2.101 115 C CB -1.328 26.227 27.740 -0.308 0.000 2.639 115 C HN 0.913 nan 8.230 nan 0.000 0.592 116 G N 2.188 110.743 108.800 -0.409 0.000 2.347 116 G HA2 0.464 4.423 3.960 -0.000 0.000 0.224 116 G HA3 0.464 4.423 3.960 -0.000 0.000 0.224 116 G C 0.481 174.867 174.900 -0.857 0.000 1.318 116 G CA 0.544 45.222 45.100 -0.703 0.000 1.016 116 G HN 2.173 nan 8.290 nan 0.000 0.469 117 G N -1.322 106.711 108.800 -1.278 0.000 2.155 117 G HA2 0.121 4.081 3.960 -0.000 0.000 0.257 117 G HA3 0.121 4.081 3.960 -0.000 0.000 0.257 117 G C 0.776 175.659 174.900 -0.028 0.000 0.983 117 G CA 1.882 46.623 45.100 -0.599 0.000 0.676 117 G HN 2.365 nan 8.290 nan 0.000 0.528 118 T N -2.167 112.356 114.554 -0.051 0.000 2.897 118 T HA 0.728 5.077 4.350 -0.000 0.000 0.278 118 T C -0.144 174.728 174.700 0.287 0.000 0.981 118 T CA -0.115 61.994 62.100 0.016 0.000 0.973 118 T CB 1.931 70.737 68.868 -0.103 0.000 1.092 118 T HN 1.546 nan 8.240 nan 0.000 0.543 119 W N -0.462 120.737 121.300 -0.169 0.000 3.213 119 W HA 0.673 5.333 4.660 -0.001 0.000 0.318 119 W C -2.100 174.122 176.519 -0.496 0.000 1.248 119 W CA -0.931 56.117 57.345 -0.495 0.000 1.187 119 W CB 0.989 30.305 29.460 -0.239 0.000 1.403 119 W HN 0.626 nan 8.180 nan 0.000 0.556 120 D N 1.296 121.363 120.400 -0.555 0.000 2.425 120 D HA 0.481 5.120 4.640 -0.000 0.000 0.240 120 D C 0.809 176.890 176.300 -0.365 0.000 1.080 120 D CA -0.153 53.632 54.000 -0.360 0.000 0.836 120 D CB 2.111 42.764 40.800 -0.244 0.000 1.125 120 D HN 0.622 nan 8.370 nan 0.000 0.525 121 A N 3.158 125.905 122.820 -0.120 0.000 1.969 121 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 121 A C 1.979 179.628 177.584 0.107 0.000 1.169 121 A CA 1.276 53.352 52.037 0.065 0.000 0.635 121 A CB -0.345 18.764 19.000 0.182 0.000 0.810 121 A HN 0.494 nan 8.150 nan 0.000 0.445 122 V N 0.200 120.122 119.914 0.013 0.000 2.229 122 V HA -0.253 3.867 4.120 -0.000 0.000 0.243 122 V C 2.503 178.611 176.094 0.025 0.000 1.042 122 V CA 2.417 64.720 62.300 0.006 0.000 1.000 122 V CB -0.764 31.024 31.823 -0.058 0.000 0.637 122 V HN 0.599 nan 8.190 nan 0.000 0.446 123 K N 0.697 121.082 120.400 -0.025 0.000 2.020 123 K HA -0.081 4.239 4.320 -0.000 0.000 0.212 123 K C 1.342 177.936 176.600 -0.010 0.000 1.050 123 K CA 1.801 58.072 56.287 -0.026 0.000 0.929 123 K CB -0.720 31.746 32.500 -0.057 0.000 0.714 123 K HN 0.692 nan 8.250 nan 0.000 0.443 124 G N 0.186 108.961 108.800 -0.041 0.000 2.140 124 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.211 124 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.211 124 G C -0.776 174.092 174.900 -0.053 0.000 1.013 124 G CA 0.182 45.261 45.100 -0.035 0.000 0.705 124 G HN 0.385 nan 8.290 nan 0.000 0.508 125 E N -0.452 119.644 120.200 -0.173 0.000 2.158 125 E HA 0.646 4.995 4.350 -0.000 0.000 0.271 125 E C -0.894 175.550 176.600 -0.259 0.000 0.911 125 E CA -0.747 55.609 56.400 -0.074 0.000 0.767 125 E CB 1.163 30.852 29.700 -0.019 0.000 1.120 125 E HN 0.306 nan 8.360 nan 0.000 0.405 126 Y N 0.260 120.542 120.300 -0.031 0.000 2.446 126 Y HA 0.577 5.127 4.550 -0.001 0.000 0.345 126 Y C 0.620 176.604 175.900 0.139 0.000 0.984 126 Y CA -0.968 57.150 58.100 0.029 0.000 1.058 126 Y CB 2.262 40.750 38.460 0.048 0.000 1.220 126 Y HN 0.552 nan 8.280 nan 0.000 0.455 127 G N 1.820 110.846 108.800 0.376 0.000 2.389 127 G HA2 0.491 4.450 3.960 -0.000 0.000 0.328 127 G HA3 0.491 4.450 3.960 -0.000 0.000 0.328 127 G C -1.533 173.526 174.900 0.265 0.000 1.133 127 G CA -0.798 44.510 45.100 0.346 0.000 0.891 127 G HN 0.618 nan 8.290 nan 0.000 0.485 128 L N 2.035 123.408 121.223 0.250 0.000 2.410 128 L HA 0.418 4.758 4.340 -0.000 0.000 0.273 128 L C 0.957 177.989 176.870 0.270 0.000 1.144 128 L CA 0.164 55.126 54.840 0.203 0.000 0.863 128 L CB 0.918 43.096 42.059 0.199 0.000 1.140 128 L HN 0.499 nan 8.230 nan 0.000 0.463 129 S N 3.927 119.763 115.700 0.227 0.000 2.713 129 S HA 0.348 4.818 4.470 -0.000 0.000 0.277 129 S C 0.325 175.126 174.600 0.336 0.000 1.168 129 S CA -0.777 57.622 58.200 0.332 0.000 0.994 129 S CB 0.748 64.110 63.200 0.269 0.000 1.054 129 S HN 0.822 nan 8.310 nan 0.000 0.555 130 N N 0.579 119.490 118.700 0.352 0.000 2.305 130 N HA 0.040 4.779 4.740 -0.000 0.000 0.232 130 N C -0.653 174.908 175.510 0.085 0.000 1.274 130 N CA 0.536 53.681 53.050 0.160 0.000 0.870 130 N CB -0.196 38.384 38.487 0.156 0.000 1.105 130 N HN 0.561 nan 8.380 nan 0.000 0.436 131 I N 2.460 123.034 120.570 0.006 0.000 2.291 131 I HA 0.077 4.247 4.170 -0.000 0.000 0.290 131 I C 0.005 176.164 176.117 0.071 0.000 1.050 131 I CA -1.035 60.254 61.300 -0.019 0.000 1.245 131 I CB 0.789 38.716 38.000 -0.122 0.000 1.405 131 I HN 0.197 nan 8.210 nan 0.000 0.478 132 V N 5.588 125.560 119.914 0.097 0.000 2.475 132 V HA 0.045 4.165 4.120 -0.000 0.000 0.292 132 V C 0.334 176.532 176.094 0.172 0.000 1.003 132 V CA 0.105 62.488 62.300 0.139 0.000 1.120 132 V CB -1.046 30.815 31.823 0.063 0.000 0.937 132 V HN 0.762 nan 8.190 nan 0.000 0.476 133 H N 2.435 121.480 119.070 -0.041 0.000 2.931 133 H HA 0.822 5.378 4.556 -0.000 0.000 0.331 133 H C 0.010 175.308 175.328 -0.051 0.000 1.273 133 H CA -0.293 55.718 56.048 -0.063 0.000 1.171 133 H CB 1.345 31.050 29.762 -0.093 0.000 1.898 133 H HN 0.612 nan 8.280 nan 0.000 0.562 134 T N -2.411 112.093 114.554 -0.084 0.000 2.769 134 T HA 0.216 4.565 4.350 -0.000 0.000 0.258 134 T C 0.910 175.525 174.700 -0.142 0.000 1.008 134 T CA -0.658 61.370 62.100 -0.121 0.000 1.021 134 T CB 1.027 69.862 68.868 -0.054 0.000 1.788 134 T HN 0.515 nan 8.240 nan 0.000 0.577 135 Q N -0.104 119.658 119.800 -0.063 0.000 2.349 135 Q HA 0.245 4.585 4.340 -0.000 0.000 0.209 135 Q C 1.522 177.523 176.000 0.002 0.000 0.920 135 Q CA 0.882 56.676 55.803 -0.016 0.000 0.901 135 Q CB -0.205 28.570 28.738 0.061 0.000 1.021 135 Q HN 1.029 nan 8.270 nan 0.000 0.519 136 G N 1.026 109.799 108.800 -0.046 0.000 2.596 136 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.295 136 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.295 136 G C 0.294 175.208 174.900 0.023 0.000 1.240 136 G CA 0.300 45.310 45.100 -0.149 0.000 0.985 136 G HN 0.403 nan 8.290 nan 0.000 0.555 137 W N 0.252 121.579 121.300 0.045 0.000 2.699 137 W HA 0.246 4.906 4.660 -0.000 0.000 0.249 137 W C 2.580 179.137 176.519 0.063 0.000 1.280 137 W CA 0.564 57.937 57.345 0.046 0.000 1.345 137 W CB -1.057 28.434 29.460 0.051 0.000 1.128 137 W HN 0.386 nan 8.180 nan 0.000 0.642 138 I N -1.032 119.690 120.570 0.254 0.000 2.394 138 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 138 I C 2.325 178.597 176.117 0.258 0.000 1.136 138 I CA 1.672 63.099 61.300 0.212 0.000 1.425 138 I CB -0.260 37.831 38.000 0.152 0.000 1.079 138 I HN 0.099 nan 8.210 nan 0.000 0.425 139 H N -2.570 116.572 119.070 0.121 0.000 3.826 139 H HA 0.188 4.744 4.556 -0.001 0.000 0.256 139 H C 0.065 175.482 175.328 0.148 0.000 1.087 139 H CA -0.235 55.880 56.048 0.112 0.000 1.166 139 H CB 0.635 30.441 29.762 0.073 0.000 1.362 139 H HN 0.184 nan 8.280 nan 0.000 0.803 140 C N 3.492 122.891 119.300 0.164 0.000 2.463 140 C HA 0.188 4.648 4.460 -0.000 0.000 0.380 140 C C 1.766 176.870 174.990 0.190 0.000 1.264 140 C CA -0.274 58.840 59.018 0.159 0.000 2.161 140 C CB 0.163 27.976 27.740 0.121 0.000 2.515 140 C HN 0.615 nan 8.230 nan 0.000 0.565 141 H N 1.390 120.534 119.070 0.123 0.000 2.549 141 H HA 0.123 4.679 4.556 -0.000 0.000 0.279 141 H C 0.493 176.090 175.328 0.447 0.000 1.018 141 H CA 0.641 56.808 56.048 0.200 0.000 1.175 141 H CB -0.253 29.585 29.762 0.127 0.000 1.485 141 H HN 0.640 nan 8.280 nan 0.000 0.543 142 T N -0.375 114.230 114.554 0.084 0.000 3.732 142 T HA 0.354 4.704 4.350 -0.000 0.000 0.234 142 T C -3.223 171.701 174.700 0.372 0.000 1.146 142 T CA -1.414 60.933 62.100 0.411 0.000 1.454 142 T CB 1.527 70.492 68.868 0.161 0.000 0.910 142 T HN 0.102 nan 8.240 nan 0.000 0.640 143 P HA 0.665 nan 4.420 nan 0.000 0.287 143 P C 0.390 177.865 177.300 0.291 0.000 1.279 143 P CA -0.687 62.542 63.100 0.215 0.000 0.867 143 P CB 1.812 33.579 31.700 0.112 0.000 1.127 144 A N 1.844 124.719 122.820 0.092 0.000 2.167 144 A HA 0.362 4.682 4.320 -0.000 0.000 0.208 144 A C 1.021 178.656 177.584 0.086 0.000 1.198 144 A CA 0.406 52.476 52.037 0.055 0.000 0.863 144 A CB -0.418 18.440 19.000 -0.236 0.000 0.904 144 A HN 0.638 nan 8.150 nan 0.000 0.484 145 I N -3.633 116.869 120.570 -0.113 0.000 3.264 145 I HA 0.676 4.845 4.170 -0.000 0.000 0.315 145 I C -1.375 174.261 176.117 -0.802 0.000 1.154 145 I CA -1.144 59.961 61.300 -0.324 0.000 0.962 145 I CB 1.825 39.645 38.000 -0.300 0.000 1.265 145 I HN -0.063 nan 8.210 nan 0.000 0.463 146 D N 1.438 121.151 120.400 -1.145 0.000 2.168 146 D HA 0.653 5.293 4.640 -0.000 0.000 0.246 146 D C 0.524 176.407 176.300 -0.695 0.000 1.050 146 D CA -0.167 53.161 54.000 -1.120 0.000 0.857 146 D CB 2.232 42.339 40.800 -1.154 0.000 1.169 146 D HN 0.765 nan 8.370 nan 0.000 0.453 147 A N 2.678 125.254 122.820 -0.406 0.000 1.823 147 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 147 A C 2.098 179.574 177.584 -0.179 0.000 1.225 147 A CA 1.170 53.077 52.037 -0.217 0.000 0.604 147 A CB -1.032 17.955 19.000 -0.022 0.000 0.878 147 A HN 0.566 nan 8.150 nan 0.000 0.450 148 S N -0.527 115.158 115.700 -0.025 0.000 2.419 148 S HA -0.067 4.403 4.470 -0.000 0.000 0.235 148 S C 1.883 176.408 174.600 -0.124 0.000 1.019 148 S CA 1.227 59.418 58.200 -0.014 0.000 0.982 148 S CB -0.571 62.690 63.200 0.102 0.000 0.789 148 S HN 0.772 nan 8.310 nan 0.000 0.490 149 G N 1.604 110.306 108.800 -0.163 0.000 2.464 149 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.214 149 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.214 149 G C 1.308 176.042 174.900 -0.276 0.000 1.218 149 G CA 0.794 45.821 45.100 -0.122 0.000 0.794 149 G HN 0.505 nan 8.290 nan 0.000 0.542 150 I N 0.488 120.646 120.570 -0.688 0.000 2.194 150 I HA -0.217 3.953 4.170 -0.000 0.000 0.246 150 I C 2.820 178.737 176.117 -0.333 0.000 1.093 150 I CA 0.637 61.554 61.300 -0.638 0.000 1.355 150 I CB -0.309 37.165 38.000 -0.877 0.000 1.046 150 I HN 0.035 nan 8.210 nan 0.000 0.413 151 V N 1.016 120.724 119.914 -0.342 0.000 2.287 151 V HA -0.313 3.806 4.120 -0.000 0.000 0.248 151 V C 2.518 178.481 176.094 -0.218 0.000 1.053 151 V CA 2.231 64.337 62.300 -0.324 0.000 1.027 151 V CB -0.653 30.833 31.823 -0.563 0.000 0.646 151 V HN 0.404 nan 8.190 nan 0.000 0.447 152 K N 1.077 121.377 120.400 -0.166 0.000 2.209 152 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 152 K C 1.865 178.439 176.600 -0.044 0.000 1.048 152 K CA 1.725 57.959 56.287 -0.088 0.000 0.940 152 K CB -0.486 31.989 32.500 -0.041 0.000 0.729 152 K HN 0.402 nan 8.250 nan 0.000 0.451 153 A N -0.099 122.700 122.820 -0.035 0.000 1.903 153 A HA 0.025 4.345 4.320 -0.000 0.000 0.213 153 A C 2.236 179.824 177.584 0.006 0.000 1.185 153 A CA 1.231 53.282 52.037 0.023 0.000 0.628 153 A CB -0.544 18.518 19.000 0.104 0.000 0.830 153 A HN 0.090 nan 8.150 nan 0.000 0.446 154 V N 0.306 120.199 119.914 -0.035 0.000 2.261 154 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 154 V C 2.546 178.646 176.094 0.010 0.000 1.047 154 V CA 1.964 64.251 62.300 -0.021 0.000 1.015 154 V CB -0.696 31.090 31.823 -0.062 0.000 0.642 154 V HN 0.491 nan 8.190 nan 0.000 0.446 155 M N -0.416 119.175 119.600 -0.014 0.000 2.539 155 M HA -0.126 4.353 4.480 -0.000 0.000 0.261 155 M C 1.696 178.050 176.300 0.090 0.000 1.069 155 M CA 1.206 56.521 55.300 0.025 0.000 1.081 155 M CB -1.299 31.271 32.600 -0.051 0.000 1.412 155 M HN 0.414 nan 8.290 nan 0.000 0.482 156 D N 0.265 120.694 120.400 0.047 0.000 2.110 156 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 156 D C 1.874 178.228 176.300 0.089 0.000 0.975 156 D CA 0.921 54.941 54.000 0.034 0.000 0.839 156 D CB 0.141 40.935 40.800 -0.011 0.000 0.996 156 D HN 0.248 nan 8.370 nan 0.000 0.464 157 E N 0.637 120.887 120.200 0.084 0.000 2.153 157 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 157 E C 2.281 178.986 176.600 0.176 0.000 0.988 157 E CA 0.483 56.945 56.400 0.103 0.000 0.811 157 E CB -0.102 29.644 29.700 0.076 0.000 0.746 157 E HN 0.379 nan 8.360 nan 0.000 0.466 158 L N -0.796 120.550 121.223 0.205 0.000 2.513 158 L HA 0.048 4.388 4.340 -0.000 0.000 0.222 158 L C 2.072 179.167 176.870 0.374 0.000 1.096 158 L CA -0.075 54.957 54.840 0.320 0.000 0.857 158 L CB -0.319 41.862 42.059 0.204 0.000 1.026 158 L HN 0.014 nan 8.230 nan 0.000 0.469 159 Y N 2.087 122.470 120.300 0.140 0.000 2.226 159 Y HA -0.508 4.042 4.550 -0.001 0.000 0.259 159 Y C 2.490 178.487 175.900 0.163 0.000 1.310 159 Y CA 2.522 60.690 58.100 0.113 0.000 1.067 159 Y CB -0.313 38.176 38.460 0.047 0.000 0.876 159 Y HN 0.267 nan 8.280 nan 0.000 0.519 160 E N -1.099 119.190 120.200 0.148 0.000 2.095 160 E HA -0.347 4.002 4.350 -0.000 0.000 0.212 160 E C 2.026 178.533 176.600 -0.154 0.000 1.044 160 E CA 2.300 58.655 56.400 -0.075 0.000 0.857 160 E CB -0.641 28.953 29.700 -0.178 0.000 0.764 160 E HN 0.747 nan 8.360 nan 0.000 0.462 161 Y N -0.972 119.359 120.300 0.051 0.000 2.315 161 Y HA -0.195 4.354 4.550 -0.001 0.000 0.288 161 Y C 2.032 177.979 175.900 0.078 0.000 1.154 161 Y CA 1.229 59.370 58.100 0.069 0.000 1.229 161 Y CB -0.345 38.176 38.460 0.102 0.000 0.980 161 Y HN 0.215 nan 8.280 nan 0.000 0.540 162 F N 0.879 120.843 119.950 0.023 0.000 2.163 162 F HA -0.170 4.356 4.527 -0.001 0.000 0.297 162 F C 2.416 178.144 175.800 -0.121 0.000 1.094 162 F CA 1.790 59.766 58.000 -0.040 0.000 1.290 162 F CB -0.475 38.455 39.000 -0.118 0.000 1.017 162 F HN 0.020 nan 8.300 nan 0.000 0.483 163 T N -2.551 111.925 114.554 -0.130 0.000 3.085 163 T HA 0.071 4.421 4.350 -0.000 0.000 0.263 163 T C 0.400 174.945 174.700 -0.258 0.000 1.127 163 T CA 0.592 62.560 62.100 -0.220 0.000 1.103 163 T CB -0.139 68.597 68.868 -0.221 0.000 0.921 163 T HN 0.185 nan 8.240 nan 0.000 0.510 164 D N -0.322 119.948 120.400 -0.216 0.000 2.784 164 D HA 0.386 5.026 4.640 -0.000 0.000 0.256 164 D C -0.897 175.308 176.300 -0.159 0.000 1.129 164 D CA -0.839 53.018 54.000 -0.239 0.000 1.102 164 D CB 1.251 41.956 40.800 -0.158 0.000 1.330 164 D HN 0.310 nan 8.370 nan 0.000 0.626 165 H N -0.085 118.963 119.070 -0.037 0.000 2.336 165 H HA 0.313 4.869 4.556 -0.001 0.000 0.230 165 H C -0.391 174.958 175.328 0.036 0.000 1.426 165 H CA -0.170 55.889 56.048 0.018 0.000 1.359 165 H CB 0.730 30.490 29.762 -0.004 0.000 1.555 165 H HN -0.074 nan 8.280 nan 0.000 0.512 166 K N 1.820 122.323 120.400 0.173 0.000 2.577 166 K HA 0.238 4.558 4.320 -0.000 0.000 0.210 166 K C -0.500 176.201 176.600 0.169 0.000 1.048 166 K CA 0.091 56.447 56.287 0.114 0.000 1.188 166 K CB 0.668 33.160 32.500 -0.014 0.000 0.910 166 K HN 0.311 nan 8.250 nan 0.000 0.483 167 L N 0.869 122.191 121.223 0.164 0.000 2.370 167 L HA 0.323 4.662 4.340 -0.000 0.000 0.266 167 L C -1.795 175.079 176.870 0.006 0.000 1.002 167 L CA -2.049 52.817 54.840 0.043 0.000 0.818 167 L CB 2.199 44.328 42.059 0.117 0.000 1.325 167 L HN -0.153 nan 8.230 nan 0.000 0.418 168 P HA 0.045 nan 4.420 nan 0.000 0.231 168 P C -0.038 177.168 177.300 -0.157 0.000 1.168 168 P CA 0.610 63.602 63.100 -0.180 0.000 0.779 168 P CB 0.766 32.264 31.700 -0.338 0.000 0.844 169 A N -0.952 121.729 122.820 -0.232 0.000 2.588 169 A HA 0.628 4.948 4.320 -0.000 0.000 0.290 169 A C -0.625 176.524 177.584 -0.726 0.000 1.136 169 A CA -0.907 50.747 52.037 -0.639 0.000 0.681 169 A CB 0.499 19.395 19.000 -0.173 0.000 1.282 169 A HN 0.030 nan 8.150 nan 0.000 0.421 170 M N 0.411 119.383 119.600 -1.047 0.000 2.248 170 M HA 0.409 4.889 4.480 -0.000 0.000 0.345 170 M C -0.790 175.323 176.300 -0.312 0.000 1.243 170 M CA 0.463 55.410 55.300 -0.587 0.000 1.090 170 M CB 0.109 32.380 32.600 -0.548 0.000 1.683 170 M HN 0.769 nan 8.290 nan 0.000 0.450 171 C N 6.588 125.742 119.300 -0.244 0.000 2.478 171 C HA 0.593 5.053 4.460 -0.000 0.000 0.334 171 C C -0.864 173.991 174.990 -0.225 0.000 1.106 171 C CA -0.816 58.027 59.018 -0.292 0.000 1.363 171 C CB 0.677 28.262 27.740 -0.259 0.000 1.941 171 C HN 0.914 nan 8.230 nan 0.000 0.436 172 R N 5.077 125.434 120.500 -0.239 0.000 2.265 172 R HA 0.614 4.954 4.340 -0.000 0.000 0.319 172 R C -0.582 175.631 176.300 -0.145 0.000 1.006 172 R CA -0.382 55.618 56.100 -0.166 0.000 0.880 172 R CB 0.859 31.065 30.300 -0.156 0.000 1.077 172 R HN 0.728 nan 8.270 nan 0.000 0.454 173 I N 1.250 121.762 120.570 -0.097 0.000 2.412 173 I HA 0.334 4.504 4.170 -0.000 0.000 0.296 173 I C 0.061 176.140 176.117 -0.063 0.000 0.987 173 I CA -0.336 60.913 61.300 -0.085 0.000 1.180 173 I CB 1.880 39.835 38.000 -0.074 0.000 1.340 173 I HN 0.380 nan 8.210 nan 0.000 0.455 174 S N 6.129 121.791 115.700 -0.063 0.000 2.569 174 S HA 0.704 5.174 4.470 -0.000 0.000 0.280 174 S C -0.995 173.575 174.600 -0.049 0.000 1.111 174 S CA -0.646 57.529 58.200 -0.041 0.000 0.887 174 S CB 2.543 65.722 63.200 -0.035 0.000 1.095 174 S HN 0.485 nan 8.310 nan 0.000 0.476 175 L N 1.792 122.998 121.223 -0.030 0.000 2.431 175 L HA 0.880 5.220 4.340 -0.000 0.000 0.266 175 L C -1.112 175.739 176.870 -0.031 0.000 0.978 175 L CA -0.451 54.357 54.840 -0.053 0.000 0.822 175 L CB 1.522 43.527 42.059 -0.090 0.000 1.310 175 L HN 0.843 nan 8.230 nan 0.000 0.409 176 A N 2.519 125.307 122.820 -0.053 0.000 2.386 176 A HA 0.522 4.842 4.320 -0.000 0.000 0.311 176 A C 0.294 177.828 177.584 -0.083 0.000 1.068 176 A CA -0.535 51.473 52.037 -0.049 0.000 0.743 176 A CB 1.147 20.131 19.000 -0.027 0.000 1.258 176 A HN 0.971 nan 8.150 nan 0.000 0.429 177 C N -0.059 119.190 119.300 -0.086 0.000 2.754 177 C HA 0.528 4.987 4.460 -0.000 0.000 0.276 177 C C 0.883 175.836 174.990 -0.061 0.000 1.264 177 C CA -0.496 58.453 59.018 -0.114 0.000 1.700 177 C CB -2.683 24.958 27.740 -0.165 0.000 1.885 177 C HN 1.199 nan 8.230 nan 0.000 0.607 178 C N -1.842 117.437 119.300 -0.035 0.000 3.272 178 C HA 0.851 5.310 4.460 -0.000 0.000 0.363 178 C C 1.585 176.568 174.990 -0.012 0.000 1.514 178 C CA 0.115 59.127 59.018 -0.010 0.000 1.185 178 C CB 0.935 28.716 27.740 0.069 0.000 1.716 178 C HN 0.410 nan 8.230 nan 0.000 0.440 179 A N 0.306 123.131 122.820 0.008 0.000 2.119 179 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 179 A C 1.698 179.261 177.584 -0.036 0.000 1.153 179 A CA 1.502 53.528 52.037 -0.018 0.000 0.692 179 A CB -1.222 17.775 19.000 -0.005 0.000 0.799 179 A HN 0.879 nan 8.150 nan 0.000 0.458 180 N N -1.094 117.598 118.700 -0.013 0.000 2.184 180 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 180 N C 0.341 175.821 175.510 -0.050 0.000 1.011 180 N CA 1.121 54.155 53.050 -0.026 0.000 0.867 180 N CB -0.282 38.203 38.487 -0.004 0.000 0.993 180 N HN 0.519 nan 8.380 nan 0.000 0.433 181 M N 0.644 120.220 119.600 -0.041 0.000 2.399 181 M HA -0.195 4.285 4.480 -0.000 0.000 0.191 181 M C -0.814 175.481 176.300 -0.008 0.000 0.732 181 M CA -0.214 55.064 55.300 -0.037 0.000 0.512 181 M CB -1.210 31.340 32.600 -0.083 0.000 1.191 181 M HN 0.186 nan 8.290 nan 0.000 0.894 182 C N 0.830 120.130 119.300 0.000 0.000 2.700 182 C HA 0.704 5.164 4.460 -0.000 0.000 0.397 182 C C 1.648 176.658 174.990 0.034 0.000 1.301 182 C CA 0.425 59.452 59.018 0.015 0.000 2.219 182 C CB -0.044 27.697 27.740 0.001 0.000 2.699 182 C HN 1.109 nan 8.230 nan 0.000 0.669 183 G N 1.188 110.012 108.800 0.041 0.000 2.553 183 G HA2 0.145 4.104 3.960 -0.000 0.000 0.242 183 G HA3 0.145 4.104 3.960 -0.000 0.000 0.242 183 G C 0.416 175.355 174.900 0.065 0.000 1.277 183 G CA 0.134 45.258 45.100 0.040 0.000 0.910 183 G HN 1.704 nan 8.290 nan 0.000 0.576 184 A N -0.841 121.991 122.820 0.019 0.000 2.379 184 A HA 0.576 4.896 4.320 -0.000 0.000 0.236 184 A C 2.211 179.754 177.584 -0.067 0.000 1.272 184 A CA 1.498 53.506 52.037 -0.049 0.000 0.886 184 A CB -0.057 18.907 19.000 -0.060 0.000 0.962 184 A HN 1.497 nan 8.150 nan 0.000 0.504 185 V N 1.060 121.003 119.914 0.048 0.000 2.490 185 V HA -0.249 3.870 4.120 -0.000 0.000 0.250 185 V C 2.397 178.530 176.094 0.065 0.000 1.061 185 V CA 2.043 64.370 62.300 0.045 0.000 1.064 185 V CB -1.126 30.727 31.823 0.050 0.000 0.670 185 V HN 0.924 nan 8.190 nan 0.000 0.461 186 H N 0.281 119.330 119.070 -0.035 0.000 2.556 186 H HA 0.360 4.916 4.556 -0.000 0.000 0.268 186 H C 0.857 176.170 175.328 -0.025 0.000 0.996 186 H CA 0.829 56.857 56.048 -0.033 0.000 1.157 186 H CB -0.052 29.691 29.762 -0.032 0.000 1.355 186 H HN 0.434 nan 8.280 nan 0.000 0.597 187 A N 0.444 123.120 122.820 -0.239 0.000 3.410 187 A HA 0.453 4.772 4.320 -0.000 0.000 0.276 187 A C -0.457 177.039 177.584 -0.147 0.000 0.995 187 A CA -0.323 51.599 52.037 -0.191 0.000 0.934 187 A CB 0.344 19.193 19.000 -0.252 0.000 1.191 187 A HN 0.236 nan 8.150 nan 0.000 0.511 188 S N -0.789 114.842 115.700 -0.116 0.000 2.599 188 S HA 0.447 4.917 4.470 -0.000 0.000 0.287 188 S C 0.286 174.804 174.600 -0.137 0.000 1.105 188 S CA -0.366 57.761 58.200 -0.122 0.000 0.899 188 S CB 1.347 64.487 63.200 -0.100 0.000 1.100 188 S HN 0.462 nan 8.310 nan 0.000 0.482 189 D N 1.277 121.566 120.400 -0.186 0.000 2.178 189 D HA 0.142 4.782 4.640 -0.000 0.000 0.202 189 D C -0.053 176.124 176.300 -0.205 0.000 0.974 189 D CA 1.243 55.096 54.000 -0.245 0.000 0.841 189 D CB 0.100 40.664 40.800 -0.394 0.000 0.953 189 D HN 0.370 nan 8.370 nan 0.000 0.478 190 I N 0.024 120.494 120.570 -0.166 0.000 2.534 190 I HA 0.515 4.684 4.170 -0.000 0.000 0.288 190 I C -1.162 174.904 176.117 -0.085 0.000 1.077 190 I CA -0.858 60.375 61.300 -0.112 0.000 1.051 190 I CB 2.206 40.137 38.000 -0.116 0.000 1.234 190 I HN -0.155 nan 8.210 nan 0.000 0.425 191 A N 7.150 129.934 122.820 -0.061 0.000 2.386 191 A HA 0.895 5.214 4.320 -0.000 0.000 0.311 191 A C -1.000 176.550 177.584 -0.056 0.000 1.068 191 A CA -0.459 51.545 52.037 -0.056 0.000 0.743 191 A CB 1.232 20.207 19.000 -0.042 0.000 1.258 191 A HN 0.638 nan 8.150 nan 0.000 0.429 192 I N 2.266 122.794 120.570 -0.070 0.000 2.382 192 I HA 0.406 4.576 4.170 -0.000 0.000 0.285 192 I C -0.958 175.105 176.117 -0.090 0.000 1.007 192 I CA -0.626 60.620 61.300 -0.091 0.000 1.142 192 I CB 1.859 39.783 38.000 -0.127 0.000 1.289 192 I HN 0.294 nan 8.210 nan 0.000 0.453 193 V N 5.188 125.055 119.914 -0.078 0.000 2.376 193 V HA 0.478 4.598 4.120 -0.000 0.000 0.287 193 V C 0.753 176.804 176.094 -0.071 0.000 1.015 193 V CA -0.823 61.438 62.300 -0.066 0.000 0.834 193 V CB 1.360 33.156 31.823 -0.044 0.000 1.001 193 V HN 0.848 nan 8.190 nan 0.000 0.428 194 G N 5.294 114.040 108.800 -0.090 0.000 2.305 194 G HA2 0.469 4.429 3.960 -0.000 0.000 0.243 194 G HA3 0.469 4.429 3.960 -0.000 0.000 0.243 194 G C -0.344 174.505 174.900 -0.084 0.000 1.288 194 G CA 0.090 45.134 45.100 -0.093 0.000 0.901 194 G HN 0.942 nan 8.290 nan 0.000 0.516 195 I N -0.775 119.759 120.570 -0.060 0.000 3.042 195 I HA 0.594 4.764 4.170 -0.000 0.000 0.310 195 I C -0.507 175.528 176.117 -0.137 0.000 1.117 195 I CA -1.396 59.876 61.300 -0.048 0.000 1.003 195 I CB 2.277 40.331 38.000 0.089 0.000 1.228 195 I HN 0.375 nan 8.210 nan 0.000 0.443 196 H N 2.264 121.424 119.070 0.150 0.000 2.559 196 H HA 0.572 5.128 4.556 -0.000 0.000 0.343 196 H C -0.349 174.939 175.328 -0.067 0.000 1.209 196 H CA -0.728 55.371 56.048 0.085 0.000 1.287 196 H CB 2.064 31.875 29.762 0.082 0.000 1.650 196 H HN 0.571 nan 8.280 nan 0.000 0.567 197 R N -0.095 120.268 120.500 -0.229 0.000 2.541 197 R HA 0.112 4.451 4.340 -0.000 0.000 0.332 197 R C -0.376 175.182 176.300 -1.236 0.000 0.951 197 R CA 0.065 55.640 56.100 -0.875 0.000 1.136 197 R CB 0.818 30.747 30.300 -0.618 0.000 1.449 197 R HN 0.587 nan 8.270 nan 0.000 0.531 198 T N 0.210 114.412 114.554 -0.588 0.000 2.812 198 T HA 0.432 4.782 4.350 -0.000 0.000 0.282 198 T C -2.752 171.956 174.700 0.014 0.000 0.990 198 T CA -2.331 59.611 62.100 -0.265 0.000 0.960 198 T CB 2.587 71.368 68.868 -0.145 0.000 0.948 198 T HN -0.192 nan 8.240 nan 0.000 0.438 199 P HA 0.253 nan 4.420 nan 0.000 0.269 199 P C -2.548 174.749 177.300 -0.005 0.000 1.209 199 P CA -1.391 61.791 63.100 0.137 0.000 0.776 199 P CB -0.400 31.371 31.700 0.118 0.000 0.876 200 P HA 0.254 nan 4.420 nan 0.000 0.276 200 P C -0.260 177.007 177.300 -0.054 0.000 1.230 200 P CA 0.081 63.122 63.100 -0.098 0.000 0.776 200 P CB 0.544 32.184 31.700 -0.101 0.000 0.888 201 I N 5.536 126.071 120.570 -0.059 0.000 2.301 201 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 201 I C -1.937 174.166 176.117 -0.025 0.000 1.046 201 I CA -2.341 58.940 61.300 -0.033 0.000 1.282 201 I CB 0.617 38.600 38.000 -0.028 0.000 1.409 201 I HN 0.125 nan 8.210 nan 0.000 0.484 202 P HA -0.003 nan 4.420 nan 0.000 0.268 202 P C -0.530 176.773 177.300 0.005 0.000 1.205 202 P CA -0.206 62.894 63.100 0.000 0.000 0.771 202 P CB 0.438 32.139 31.700 0.001 0.000 0.858 203 N N 2.867 121.577 118.700 0.016 0.000 2.678 203 N HA 0.032 4.772 4.740 -0.000 0.000 0.231 203 N C 0.069 175.589 175.510 0.017 0.000 1.038 203 N CA -0.128 52.934 53.050 0.019 0.000 0.932 203 N CB 0.228 38.733 38.487 0.031 0.000 1.176 203 N HN 0.198 nan 8.380 nan 0.000 0.511 204 D N 1.687 122.093 120.400 0.011 0.000 2.228 204 D HA -0.192 4.448 4.640 -0.000 0.000 0.203 204 D C 1.265 177.571 176.300 0.010 0.000 0.988 204 D CA 1.185 55.190 54.000 0.009 0.000 0.864 204 D CB 0.415 41.218 40.800 0.005 0.000 0.928 204 D HN 0.696 nan 8.370 nan 0.000 0.469 205 E N -0.267 119.940 120.200 0.012 0.000 2.158 205 E HA -0.027 4.322 4.350 -0.000 0.000 0.191 205 E C 1.897 178.505 176.600 0.013 0.000 0.982 205 E CA 0.742 57.149 56.400 0.011 0.000 0.823 205 E CB 0.121 29.828 29.700 0.012 0.000 0.766 205 E HN 0.190 nan 8.360 nan 0.000 0.468 206 A N 0.445 123.276 122.820 0.018 0.000 1.970 206 A HA -0.025 4.294 4.320 -0.000 0.000 0.216 206 A C 2.004 179.597 177.584 0.015 0.000 1.170 206 A CA 0.519 52.568 52.037 0.021 0.000 0.645 206 A CB -0.332 18.688 19.000 0.034 0.000 0.816 206 A HN 0.238 nan 8.150 nan 0.000 0.447 207 I N -0.442 120.137 120.570 0.015 0.000 2.142 207 I HA -0.275 3.894 4.170 -0.000 0.000 0.240 207 I C 2.659 178.779 176.117 0.005 0.000 1.078 207 I CA 1.434 62.740 61.300 0.010 0.000 1.343 207 I CB -0.367 37.639 38.000 0.010 0.000 1.046 207 I HN 0.235 nan 8.210 nan 0.000 0.405 208 R N 0.821 121.324 120.500 0.005 0.000 2.105 208 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 208 R C 2.232 178.533 176.300 0.002 0.000 1.135 208 R CA 1.349 57.451 56.100 0.003 0.000 0.967 208 R CB -0.261 30.041 30.300 0.003 0.000 0.861 208 R HN 0.371 nan 8.270 nan 0.000 0.442 209 K N -0.774 119.628 120.400 0.003 0.000 2.166 209 K HA -0.020 4.300 4.320 -0.000 0.000 0.201 209 K C 2.076 178.676 176.600 -0.000 0.000 1.052 209 K CA 1.630 57.918 56.287 0.002 0.000 0.969 209 K CB 0.304 32.806 32.500 0.004 0.000 0.761 209 K HN 0.290 nan 8.250 nan 0.000 0.459 210 T N -2.235 112.319 114.554 -0.001 0.000 3.085 210 T HA 0.121 4.471 4.350 -0.000 0.000 0.241 210 T C 1.186 175.881 174.700 -0.009 0.000 0.988 210 T CA -0.302 61.794 62.100 -0.006 0.000 1.117 210 T CB -0.388 68.475 68.868 -0.008 0.000 0.978 210 T HN 0.007 nan 8.240 nan 0.000 0.454 211 c N 2.946 121.542 118.600 -0.006 0.000 2.657 211 c HA 0.520 5.090 4.570 -0.000 0.000 0.404 211 c C 0.669 174.756 174.090 -0.006 0.000 1.291 211 c CA -0.734 55.590 56.329 -0.007 0.000 2.218 211 c CB -0.054 42.455 42.510 -0.003 0.000 2.687 211 c HN 0.462 nan 8.230 nan 0.000 0.634 212 E N 1.436 121.632 120.200 -0.007 0.000 2.261 212 E HA 0.239 4.589 4.350 -0.000 0.000 0.239 212 E C 0.923 177.521 176.600 -0.004 0.000 0.991 212 E CA -0.079 56.318 56.400 -0.005 0.000 0.847 212 E CB 0.322 30.019 29.700 -0.006 0.000 1.223 212 E HN 0.616 nan 8.360 nan 0.000 0.446 213 I N 3.541 124.110 120.570 -0.003 0.000 2.130 213 I HA -0.351 3.818 4.170 -0.000 0.000 0.241 213 I C -0.783 175.332 176.117 -0.003 0.000 1.023 213 I CA 1.830 63.128 61.300 -0.002 0.000 1.293 213 I CB -1.193 36.806 38.000 -0.002 0.000 1.001 213 I HN 0.370 nan 8.210 nan 0.000 0.407 214 P HA -0.126 nan 4.420 nan 0.000 0.217 214 P C 1.627 178.924 177.300 -0.004 0.000 1.150 214 P CA 1.943 65.041 63.100 -0.004 0.000 0.832 214 P CB -0.125 31.573 31.700 -0.003 0.000 0.787 215 S N -2.650 113.048 115.700 -0.003 0.000 2.496 215 S HA -0.020 4.450 4.470 -0.000 0.000 0.224 215 S C 1.692 176.291 174.600 -0.003 0.000 0.996 215 S CA 1.017 59.215 58.200 -0.003 0.000 0.927 215 S CB -1.566 61.632 63.200 -0.003 0.000 0.774 215 S HN 0.092 nan 8.310 nan 0.000 0.524 216 T N 2.849 117.401 114.554 -0.003 0.000 2.698 216 T HA -0.008 4.342 4.350 -0.000 0.000 0.260 216 T C 1.960 176.659 174.700 -0.002 0.000 1.044 216 T CA 1.381 63.480 62.100 -0.002 0.000 1.149 216 T CB -0.709 68.159 68.868 -0.001 0.000 0.864 216 T HN 0.269 nan 8.240 nan 0.000 0.419 217 V N 2.187 122.099 119.914 -0.004 0.000 2.282 217 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 217 V C 2.940 179.029 176.094 -0.008 0.000 1.057 217 V CA 1.815 64.112 62.300 -0.006 0.000 1.032 217 V CB -1.308 30.510 31.823 -0.008 0.000 0.645 217 V HN 0.570 nan 8.190 nan 0.000 0.447 218 A N -0.270 122.545 122.820 -0.007 0.000 2.067 218 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 218 A C 2.289 179.869 177.584 -0.006 0.000 1.158 218 A CA 1.554 53.587 52.037 -0.008 0.000 0.661 218 A CB -0.530 18.466 19.000 -0.006 0.000 0.801 218 A HN 0.592 nan 8.150 nan 0.000 0.452 219 A N -1.423 121.395 122.820 -0.002 0.000 2.119 219 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 219 A C 1.299 178.886 177.584 0.006 0.000 1.153 219 A CA 0.746 52.785 52.037 0.003 0.000 0.692 219 A CB -1.014 17.989 19.000 0.005 0.000 0.799 219 A HN 0.641 nan 8.150 nan 0.000 0.458 220 C N 1.469 120.769 119.300 -0.000 0.000 2.555 220 C HA 0.450 4.910 4.460 -0.000 0.000 0.385 220 C C -0.849 174.138 174.990 -0.006 0.000 1.296 220 C CA -1.489 57.529 59.018 -0.001 0.000 1.757 220 C CB 0.064 27.798 27.740 -0.011 0.000 2.445 220 C HN 0.423 nan 8.230 nan 0.000 0.571 221 P HA -0.023 nan 4.420 nan 0.000 0.226 221 P C 1.178 178.436 177.300 -0.070 0.000 1.153 221 P CA 1.518 64.619 63.100 0.001 0.000 0.777 221 P CB 0.034 31.818 31.700 0.140 0.000 0.794 222 T N -6.742 107.784 114.554 -0.048 0.000 3.040 222 T HA 0.413 4.763 4.350 -0.000 0.000 0.266 222 T C 1.420 176.082 174.700 -0.063 0.000 1.005 222 T CA 0.363 62.419 62.100 -0.073 0.000 0.906 222 T CB -0.342 68.490 68.868 -0.060 0.000 1.082 222 T HN 0.157 nan 8.240 nan 0.000 0.531 223 G N 1.271 110.042 108.800 -0.049 0.000 2.143 223 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.248 223 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.248 223 G C 1.056 175.934 174.900 -0.037 0.000 0.991 223 G CA 0.052 45.127 45.100 -0.041 0.000 0.689 223 G HN 1.113 nan 8.290 nan 0.000 0.522 224 A N -0.891 121.905 122.820 -0.039 0.000 2.125 224 A HA 0.440 4.759 4.320 -0.000 0.000 0.219 224 A C 1.338 178.906 177.584 -0.027 0.000 1.156 224 A CA 0.999 53.014 52.037 -0.037 0.000 0.671 224 A CB 0.002 18.974 19.000 -0.047 0.000 0.794 224 A HN 0.722 nan 8.150 nan 0.000 0.459 225 L N -0.018 121.192 121.223 -0.023 0.000 2.325 225 L HA 0.442 4.781 4.340 -0.000 0.000 0.279 225 L C -0.214 176.647 176.870 -0.015 0.000 1.054 225 L CA -0.322 54.508 54.840 -0.016 0.000 0.804 225 L CB 1.421 43.472 42.059 -0.012 0.000 1.200 225 L HN 0.123 nan 8.230 nan 0.000 0.436 226 K N 3.373 123.766 120.400 -0.012 0.000 2.535 226 K HA 0.417 4.737 4.320 -0.000 0.000 0.251 226 K C -2.688 173.907 176.600 -0.008 0.000 0.942 226 K CA -1.708 54.572 56.287 -0.011 0.000 0.798 226 K CB 2.870 35.363 32.500 -0.012 0.000 1.267 226 K HN 0.204 nan 8.250 nan 0.000 0.434 227 P HA 0.074 nan 4.420 nan 0.000 0.274 227 P C -0.976 176.321 177.300 -0.005 0.000 1.231 227 P CA -0.280 62.817 63.100 -0.005 0.000 0.790 227 P CB 0.559 32.256 31.700 -0.005 0.000 0.951 228 D N 1.592 121.990 120.400 -0.004 0.000 2.274 228 D HA 0.166 4.806 4.640 -0.000 0.000 0.239 228 D C 1.033 177.331 176.300 -0.003 0.000 1.104 228 D CA -0.238 53.759 54.000 -0.004 0.000 0.840 228 D CB 0.630 41.429 40.800 -0.003 0.000 1.100 228 D HN 0.167 nan 8.370 nan 0.000 0.477 229 M N 2.584 122.182 119.600 -0.003 0.000 2.630 229 M HA -0.069 4.410 4.480 -0.000 0.000 0.254 229 M C 1.228 177.527 176.300 -0.002 0.000 1.092 229 M CA 0.837 56.135 55.300 -0.003 0.000 1.087 229 M CB 0.024 32.622 32.600 -0.004 0.000 1.453 229 M HN 0.309 nan 8.290 nan 0.000 0.509 230 K N -0.029 120.370 120.400 -0.002 0.000 2.183 230 K HA 0.101 4.420 4.320 -0.000 0.000 0.218 230 K C 1.122 177.722 176.600 -0.001 0.000 1.025 230 K CA 0.383 56.669 56.287 -0.002 0.000 0.944 230 K CB 0.077 32.576 32.500 -0.002 0.000 0.936 230 K HN 0.100 nan 8.250 nan 0.000 0.460 231 N N -0.247 118.452 118.700 -0.001 0.000 2.077 231 N HA -0.178 4.562 4.740 -0.000 0.000 0.205 231 N C -0.854 174.656 175.510 -0.000 0.000 1.390 231 N CA 1.556 54.605 53.050 -0.000 0.000 3.469 231 N CB -0.706 37.780 38.487 -0.001 0.000 0.768 231 N HN 0.249 nan 8.380 nan 0.000 0.384 232 K N 0.946 121.346 120.400 -0.001 0.000 3.213 232 K HA -0.223 4.097 4.320 -0.000 0.000 0.266 232 K C 0.171 176.771 176.600 0.000 0.000 0.911 232 K CA 1.517 57.803 56.287 -0.000 0.000 0.684 232 K CB -1.545 30.955 32.500 -0.000 0.000 1.402 232 K HN 0.651 nan 8.250 nan 0.000 0.465 233 T N -1.092 113.462 114.554 0.000 0.000 2.676 233 T HA 0.785 5.134 4.350 -0.000 0.000 0.269 233 T C -0.990 173.710 174.700 -0.000 0.000 0.952 233 T CA -0.891 61.210 62.100 0.001 0.000 1.040 233 T CB 1.388 70.257 68.868 0.002 0.000 1.352 233 T HN 0.193 nan 8.240 nan 0.000 0.554 234 I N 1.575 122.146 120.570 0.000 0.000 2.533 234 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 234 I C -1.020 175.096 176.117 -0.002 0.000 1.056 234 I CA -0.958 60.341 61.300 -0.001 0.000 1.057 234 I CB 2.244 40.244 38.000 -0.000 0.000 1.240 234 I HN 0.518 nan 8.210 nan 0.000 0.423 235 K N 4.772 125.170 120.400 -0.005 0.000 2.118 235 K HA 0.660 4.980 4.320 -0.000 0.000 0.254 235 K C -0.881 175.714 176.600 -0.008 0.000 0.961 235 K CA -0.736 55.547 56.287 -0.006 0.000 0.876 235 K CB 2.340 34.836 32.500 -0.007 0.000 1.077 235 K HN 0.267 nan 8.250 nan 0.000 0.440 236 V N 2.131 122.039 119.914 -0.009 0.000 2.350 236 V HA 0.190 4.309 4.120 -0.000 0.000 0.285 236 V C -1.183 174.904 176.094 -0.012 0.000 1.014 236 V CA -0.785 61.508 62.300 -0.012 0.000 0.831 236 V CB 1.149 32.965 31.823 -0.011 0.000 1.000 236 V HN 0.775 nan 8.190 nan 0.000 0.433 237 D N 5.329 125.719 120.400 -0.017 0.000 2.346 237 D HA 0.012 4.651 4.640 -0.000 0.000 0.267 237 D C 1.419 177.707 176.300 -0.020 0.000 1.320 237 D CA 0.641 54.630 54.000 -0.018 0.000 0.951 237 D CB 1.396 42.182 40.800 -0.023 0.000 1.079 237 D HN 0.556 nan 8.370 nan 0.000 0.509 238 V N 2.154 122.063 119.914 -0.009 0.000 2.439 238 V HA -0.274 3.845 4.120 -0.000 0.000 0.253 238 V C 1.720 177.809 176.094 -0.008 0.000 1.074 238 V CA 1.636 63.938 62.300 0.004 0.000 1.076 238 V CB -0.726 31.107 31.823 0.017 0.000 0.664 238 V HN 0.485 nan 8.190 nan 0.000 0.461 239 E N 0.206 120.396 120.200 -0.017 0.000 2.268 239 E HA -0.117 4.232 4.350 -0.000 0.000 0.195 239 E C 2.005 178.576 176.600 -0.050 0.000 0.995 239 E CA 1.086 57.470 56.400 -0.026 0.000 0.836 239 E CB -0.083 29.604 29.700 -0.022 0.000 0.763 239 E HN 0.684 nan 8.360 nan 0.000 0.491 240 K N -0.243 120.121 120.400 -0.060 0.000 2.360 240 K HA 0.100 4.419 4.320 -0.000 0.000 0.196 240 K C 0.465 176.996 176.600 -0.116 0.000 1.049 240 K CA -0.185 56.056 56.287 -0.077 0.000 1.049 240 K CB 0.661 33.126 32.500 -0.058 0.000 0.881 240 K HN 0.008 nan 8.250 nan 0.000 0.542 241 C N 2.661 121.875 119.300 -0.143 0.000 2.566 241 C HA 0.215 4.674 4.460 -0.000 0.000 0.393 241 C C 1.118 175.784 174.990 -0.540 0.000 1.309 241 C CA -0.563 58.320 59.018 -0.225 0.000 1.801 241 C CB -0.635 27.023 27.740 -0.135 0.000 2.493 241 C HN 0.387 nan 8.230 nan 0.000 0.575 242 M N 5.422 124.701 119.600 -0.536 0.000 2.560 242 M HA 0.411 4.890 4.480 -0.000 0.000 0.297 242 M C 0.050 175.930 176.300 -0.699 0.000 1.201 242 M CA -0.471 54.323 55.300 -0.845 0.000 0.973 242 M CB -1.118 31.294 32.600 -0.313 0.000 1.401 242 M HN 0.655 nan 8.290 nan 0.000 0.497 243 Y N -2.333 117.984 120.300 0.028 0.000 3.929 243 Y HA -0.345 4.205 4.550 -0.001 0.000 0.225 243 Y C 1.732 177.686 175.900 0.090 0.000 1.200 243 Y CA -0.000 58.125 58.100 0.042 0.000 1.791 243 Y CB -3.050 35.452 38.460 0.071 0.000 1.561 243 Y HN 0.757 nan 8.280 nan 0.000 0.657 244 C N -1.419 117.946 119.300 0.108 0.000 2.419 244 C HA 0.359 4.819 4.460 -0.000 0.000 0.281 244 C C 2.543 177.623 174.990 0.150 0.000 1.336 244 C CA 0.616 59.695 59.018 0.103 0.000 1.770 244 C CB -0.693 27.070 27.740 0.039 0.000 1.929 244 C HN 1.918 nan 8.230 nan 0.000 0.509 245 G N 1.123 109.991 108.800 0.114 0.000 2.157 245 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.248 245 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.248 245 G C 0.594 175.547 174.900 0.089 0.000 0.979 245 G CA 0.742 45.892 45.100 0.083 0.000 0.650 245 G HN 0.582 nan 8.290 nan 0.000 0.529 246 N N 0.300 119.038 118.700 0.064 0.000 2.142 246 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 246 N C 2.669 178.203 175.510 0.040 0.000 1.023 246 N CA 2.595 55.674 53.050 0.048 0.000 0.852 246 N CB -0.634 37.874 38.487 0.035 0.000 0.998 246 N HN 1.008 nan 8.380 nan 0.000 0.424 247 C N -0.826 118.497 119.300 0.039 0.000 2.403 247 C HA -0.091 4.369 4.460 -0.000 0.000 0.279 247 C C 2.483 177.509 174.990 0.059 0.000 1.269 247 C CA 0.337 59.376 59.018 0.035 0.000 1.774 247 C CB -1.968 25.788 27.740 0.025 0.000 1.993 247 C HN 0.478 nan 8.230 nan 0.000 0.496 248 Y N 2.639 122.898 120.300 -0.068 0.000 2.373 248 Y HA 0.016 4.566 4.550 -0.000 0.000 0.293 248 Y C 2.487 178.381 175.900 -0.009 0.000 1.129 248 Y CA 1.750 59.802 58.100 -0.081 0.000 1.226 248 Y CB -0.732 37.606 38.460 -0.204 0.000 1.000 248 Y HN 0.366 nan 8.280 nan 0.000 0.549 249 T N 0.410 114.928 114.554 -0.060 0.000 2.777 249 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 249 T C 1.734 176.394 174.700 -0.067 0.000 1.040 249 T CA 1.640 63.695 62.100 -0.074 0.000 1.141 249 T CB -0.127 68.738 68.868 -0.006 0.000 0.868 249 T HN 0.244 nan 8.240 nan 0.000 0.444 250 M N -0.036 119.536 119.600 -0.047 0.000 2.558 250 M HA 0.247 4.727 4.480 -0.000 0.000 0.255 250 M C 0.813 177.084 176.300 -0.048 0.000 1.113 250 M CA 0.228 55.508 55.300 -0.033 0.000 1.097 250 M CB -0.665 31.927 32.600 -0.013 0.000 1.426 250 M HN 0.285 nan 8.290 nan 0.000 0.488 251 c N 2.342 120.895 118.600 -0.078 0.000 2.727 251 c HA 0.425 4.995 4.570 -0.000 0.000 0.369 251 c C -1.674 172.362 174.090 -0.090 0.000 1.067 251 c CA -1.092 55.204 56.329 -0.056 0.000 1.273 251 c CB 1.408 43.913 42.510 -0.008 0.000 1.778 251 c HN 0.151 nan 8.230 nan 0.000 0.467 252 P HA 0.054 nan 4.420 nan 0.000 0.222 252 P C 1.195 178.573 177.300 0.130 0.000 1.147 252 P CA 1.504 64.570 63.100 -0.058 0.000 0.790 252 P CB 0.028 31.712 31.700 -0.027 0.000 0.780 253 G N -0.841 108.012 108.800 0.089 0.000 3.262 253 G HA2 0.084 4.044 3.960 -0.000 0.000 0.228 253 G HA3 0.084 4.044 3.960 -0.000 0.000 0.228 253 G C 0.766 175.729 174.900 0.105 0.000 1.197 253 G CA 0.005 45.162 45.100 0.095 0.000 0.819 253 G HN 0.102 nan 8.290 nan 0.000 0.531 254 M N 1.516 121.232 119.600 0.193 0.000 3.036 254 M HA 0.243 4.723 4.480 -0.000 0.000 0.323 254 M C -2.762 173.559 176.300 0.034 0.000 1.248 254 M CA -2.082 53.297 55.300 0.133 0.000 0.819 254 M CB 0.917 33.586 32.600 0.115 0.000 1.361 254 M HN -0.069 nan 8.290 nan 0.000 0.510 255 P HA 0.103 nan 4.420 nan 0.000 0.268 255 P C 0.408 177.338 177.300 -0.617 0.000 1.204 255 P CA 0.132 62.789 63.100 -0.739 0.000 0.768 255 P CB 0.686 32.172 31.700 -0.357 0.000 0.842 256 L N -0.847 119.807 121.223 -0.948 0.000 3.016 256 L HA 0.434 4.773 4.340 -0.000 0.000 0.267 256 L C -0.096 176.459 176.870 -0.525 0.000 1.182 256 L CA -0.550 53.920 54.840 -0.617 0.000 0.997 256 L CB -0.267 41.462 42.059 -0.551 0.000 1.354 256 L HN -0.134 nan 8.230 nan 0.000 0.569 257 F N 2.422 122.175 119.950 -0.329 0.000 2.602 257 F HA 0.237 4.764 4.527 -0.001 0.000 0.385 257 F C 0.670 176.445 175.800 -0.041 0.000 1.063 257 F CA -0.006 57.932 58.000 -0.102 0.000 1.233 257 F CB 0.015 38.973 39.000 -0.071 0.000 1.067 257 F HN 0.120 nan 8.300 nan 0.000 0.564 258 D N 5.876 126.416 120.400 0.233 0.000 2.346 258 D HA 0.283 4.923 4.640 -0.000 0.000 0.255 258 D C -2.045 174.349 176.300 0.158 0.000 1.276 258 D CA -2.315 51.763 54.000 0.130 0.000 0.941 258 D CB 1.580 42.407 40.800 0.045 0.000 1.199 258 D HN 0.035 nan 8.370 nan 0.000 0.537 259 P HA -0.221 nan 4.420 nan 0.000 0.222 259 P C 0.990 178.377 177.300 0.146 0.000 1.154 259 P CA 1.316 64.488 63.100 0.121 0.000 0.874 259 P CB 0.487 32.214 31.700 0.044 0.000 0.787 260 E N -1.686 118.581 120.200 0.111 0.000 2.112 260 E HA -0.017 4.332 4.350 -0.000 0.000 0.190 260 E C 1.026 177.713 176.600 0.145 0.000 0.979 260 E CA 0.823 57.293 56.400 0.117 0.000 0.814 260 E CB -0.668 29.064 29.700 0.053 0.000 0.762 260 E HN 0.371 nan 8.360 nan 0.000 0.460 261 N N 1.707 120.448 118.700 0.068 0.000 2.273 261 N HA 0.049 4.789 4.740 -0.000 0.000 0.231 261 N C -0.650 174.910 175.510 0.082 0.000 1.134 261 N CA 0.066 53.076 53.050 -0.066 0.000 0.856 261 N CB 0.699 39.043 38.487 -0.237 0.000 1.068 261 N HN 0.034 nan 8.380 nan 0.000 0.510 262 D N -0.085 120.502 120.400 0.311 0.000 2.193 262 D HA 0.652 5.292 4.640 -0.000 0.000 0.249 262 D C 0.784 177.456 176.300 0.619 0.000 1.034 262 D CA -0.028 54.208 54.000 0.393 0.000 0.902 262 D CB 2.227 43.237 40.800 0.350 0.000 1.182 262 D HN 0.191 nan 8.370 nan 0.000 0.436 263 G N -0.907 108.207 108.800 0.523 0.000 2.494 263 G HA2 0.609 4.569 3.960 -0.000 0.000 0.308 263 G HA3 0.609 4.569 3.960 -0.000 0.000 0.308 263 G C -1.784 173.110 174.900 -0.009 0.000 1.263 263 G CA -0.335 44.854 45.100 0.148 0.000 0.840 263 G HN 0.558 nan 8.290 nan 0.000 0.479 264 A N -1.058 121.635 122.820 -0.213 0.000 2.340 264 A HA 0.943 5.263 4.320 -0.000 0.000 0.331 264 A C 0.199 177.717 177.584 -0.110 0.000 1.140 264 A CA 0.269 52.224 52.037 -0.137 0.000 0.801 264 A CB 1.294 20.195 19.000 -0.164 0.000 1.234 264 A HN 2.180 nan 8.150 nan 0.000 0.469 265 A N 1.324 124.117 122.820 -0.044 0.000 2.312 265 A HA 0.714 5.034 4.320 -0.000 0.000 0.326 265 A C -0.500 177.051 177.584 -0.056 0.000 1.172 265 A CA -0.426 51.592 52.037 -0.032 0.000 0.821 265 A CB 0.235 19.235 19.000 0.000 0.000 1.166 265 A HN 0.713 nan 8.150 nan 0.000 0.493 266 I N 2.300 122.837 120.570 -0.055 0.000 2.336 266 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 266 I C 0.059 176.166 176.117 -0.018 0.000 0.991 266 I CA 0.236 61.513 61.300 -0.038 0.000 1.227 266 I CB 1.406 39.390 38.000 -0.026 0.000 1.366 266 I HN 0.638 nan 8.210 nan 0.000 0.466 267 M N 5.594 125.182 119.600 -0.020 0.000 2.705 267 M HA 0.727 5.207 4.480 -0.000 0.000 0.311 267 M C -0.928 175.364 176.300 -0.013 0.000 1.214 267 M CA -0.945 54.346 55.300 -0.015 0.000 0.920 267 M CB 2.731 35.318 32.600 -0.023 0.000 1.687 267 M HN 0.276 nan 8.290 nan 0.000 0.481 268 V N -0.330 119.577 119.914 -0.011 0.000 3.147 268 V HA 0.719 4.839 4.120 -0.000 0.000 0.306 268 V C 0.209 176.286 176.094 -0.029 0.000 1.209 268 V CA 0.411 62.699 62.300 -0.020 0.000 1.023 268 V CB 2.256 34.099 31.823 0.034 0.000 1.059 268 V HN 1.014 nan 8.190 nan 0.000 0.435 269 G N 2.685 111.436 108.800 -0.081 0.000 2.132 269 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.234 269 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.234 269 G C 0.484 175.346 174.900 -0.062 0.000 0.989 269 G CA 0.292 45.346 45.100 -0.077 0.000 0.676 269 G HN 1.577 nan 8.290 nan 0.000 0.522 270 G N -0.644 108.107 108.800 -0.081 0.000 2.572 270 G HA2 0.577 4.536 3.960 -0.000 0.000 0.261 270 G HA3 0.577 4.536 3.960 -0.000 0.000 0.261 270 G C -0.173 174.666 174.900 -0.103 0.000 1.197 270 G CA 0.392 45.445 45.100 -0.079 0.000 0.870 270 G HN 0.707 nan 8.290 nan 0.000 0.548 271 K N 0.737 121.084 120.400 -0.089 0.000 2.569 271 K HA 0.330 4.650 4.320 -0.000 0.000 0.259 271 K C -0.175 176.379 176.600 -0.077 0.000 0.932 271 K CA -0.743 55.489 56.287 -0.092 0.000 0.833 271 K CB 1.513 33.967 32.500 -0.078 0.000 1.340 271 K HN 0.345 nan 8.250 nan 0.000 0.429 272 L N 1.064 122.239 121.223 -0.079 0.000 2.435 272 L HA 0.150 4.490 4.340 -0.000 0.000 0.195 272 L C 0.992 177.839 176.870 -0.039 0.000 1.072 272 L CA 0.035 54.840 54.840 -0.060 0.000 0.833 272 L CB 0.089 42.110 42.059 -0.065 0.000 1.081 272 L HN 0.739 nan 8.230 nan 0.000 0.485 273 S N -0.118 115.557 115.700 -0.041 0.000 2.587 273 S HA -0.005 4.465 4.470 -0.000 0.000 0.260 273 S C 0.831 175.415 174.600 -0.026 0.000 1.353 273 S CA -0.238 57.948 58.200 -0.024 0.000 0.995 273 S CB 0.643 63.832 63.200 -0.018 0.000 0.912 273 S HN 0.182 nan 8.310 nan 0.000 0.568 274 E N 0.256 120.443 120.200 -0.021 0.000 2.415 274 E HA 0.203 4.553 4.350 -0.000 0.000 0.197 274 E C 0.798 177.380 176.600 -0.030 0.000 1.007 274 E CA 0.419 56.801 56.400 -0.029 0.000 0.890 274 E CB -0.172 29.504 29.700 -0.041 0.000 0.891 274 E HN 0.797 nan 8.360 nan 0.000 0.496 275 A N 1.786 124.593 122.820 -0.022 0.000 2.537 275 A HA 0.047 4.367 4.320 -0.000 0.000 0.260 275 A C 0.605 178.175 177.584 -0.022 0.000 1.082 275 A CA 0.465 52.490 52.037 -0.020 0.000 0.765 275 A CB -0.348 18.648 19.000 -0.006 0.000 1.019 275 A HN 0.362 nan 8.150 nan 0.000 0.507 276 R N -0.625 119.861 120.500 -0.024 0.000 3.471 276 R HA -0.252 4.088 4.340 -0.000 0.000 0.317 276 R C 0.540 176.832 176.300 -0.015 0.000 0.656 276 R CA 2.121 58.211 56.100 -0.016 0.000 1.624 276 R CB -1.189 29.108 30.300 -0.005 0.000 1.657 276 R HN 1.108 nan 8.270 nan 0.000 0.468 277 R N 0.234 120.723 120.500 -0.019 0.000 2.680 277 R HA 0.539 4.879 4.340 -0.000 0.000 0.269 277 R C -0.839 175.447 176.300 -0.023 0.000 1.026 277 R CA -0.884 55.204 56.100 -0.019 0.000 0.889 277 R CB 1.071 31.362 30.300 -0.016 0.000 1.241 277 R HN -0.003 nan 8.270 nan 0.000 0.463 278 M N 2.840 122.427 119.600 -0.021 0.000 2.252 278 M HA 0.213 4.693 4.480 -0.000 0.000 0.333 278 M C -1.842 174.447 176.300 -0.019 0.000 1.111 278 M CA -1.130 54.159 55.300 -0.019 0.000 1.140 278 M CB 0.617 33.209 32.600 -0.015 0.000 1.538 278 M HN 0.527 nan 8.290 nan 0.000 0.448 279 P HA -0.071 nan 4.420 nan 0.000 0.266 279 P C -1.333 175.962 177.300 -0.008 0.000 1.180 279 P CA 0.559 63.650 63.100 -0.014 0.000 0.765 279 P CB 0.385 32.086 31.700 0.002 0.000 0.806 280 E N 1.688 121.880 120.200 -0.013 0.000 2.321 280 E HA 0.385 4.734 4.350 -0.000 0.000 0.281 280 E C -1.308 175.291 176.600 -0.000 0.000 0.910 280 E CA -0.558 55.841 56.400 -0.001 0.000 0.770 280 E CB 0.668 30.366 29.700 -0.005 0.000 1.225 280 E HN 0.172 nan 8.360 nan 0.000 0.417 281 L N 2.367 123.608 121.223 0.030 0.000 2.439 281 L HA 0.330 4.669 4.340 -0.000 0.000 0.269 281 L C 0.322 177.203 176.870 0.018 0.000 1.179 281 L CA -0.207 54.656 54.840 0.037 0.000 0.828 281 L CB 0.952 43.063 42.059 0.086 0.000 1.106 281 L HN 0.526 nan 8.230 nan 0.000 0.467 282 S N 1.155 116.860 115.700 0.008 0.000 2.579 282 S HA 0.246 4.716 4.470 -0.000 0.000 0.275 282 S C -0.264 174.332 174.600 -0.008 0.000 1.345 282 S CA -0.439 57.758 58.200 -0.005 0.000 1.031 282 S CB 0.708 63.900 63.200 -0.012 0.000 0.892 282 S HN 0.344 nan 8.310 nan 0.000 0.529 283 K N 1.275 121.662 120.400 -0.021 0.000 2.345 283 K HA 0.455 4.775 4.320 -0.000 0.000 0.255 283 K C -1.143 175.419 176.600 -0.064 0.000 0.934 283 K CA -0.589 55.657 56.287 -0.069 0.000 0.801 283 K CB 1.571 33.976 32.500 -0.158 0.000 1.137 283 K HN 0.313 nan 8.250 nan 0.000 0.424 284 V N 3.694 123.573 119.914 -0.058 0.000 2.529 284 V HA -0.014 4.105 4.120 -0.000 0.000 0.292 284 V C 1.046 177.144 176.094 0.006 0.000 1.028 284 V CA 0.163 62.447 62.300 -0.028 0.000 1.074 284 V CB 0.610 32.416 31.823 -0.029 0.000 0.958 284 V HN 0.769 nan 8.190 nan 0.000 0.481 285 V N 2.758 122.699 119.914 0.046 0.000 3.562 285 V HA 0.381 4.501 4.120 -0.000 0.000 0.270 285 V C 0.212 176.381 176.094 0.125 0.000 1.418 285 V CA 0.052 62.439 62.300 0.144 0.000 1.033 285 V CB 0.849 32.754 31.823 0.136 0.000 0.820 285 V HN 0.459 nan 8.190 nan 0.000 0.441 286 V N 1.684 121.607 119.914 0.016 0.000 2.482 286 V HA 0.455 4.575 4.120 -0.000 0.000 0.295 286 V C -1.868 174.187 176.094 -0.066 0.000 1.026 286 V CA -1.029 61.227 62.300 -0.074 0.000 0.856 286 V CB 1.766 33.468 31.823 -0.202 0.000 1.001 286 V HN 0.092 nan 8.190 nan 0.000 0.424 287 P HA -0.026 nan 4.420 nan 0.000 0.217 287 P C -0.355 176.995 177.300 0.083 0.000 1.151 287 P CA 1.043 64.121 63.100 -0.037 0.000 0.828 287 P CB 0.305 31.893 31.700 -0.186 0.000 0.788 288 W N -0.119 121.087 121.300 -0.158 0.000 3.800 288 W HA 0.423 5.083 4.660 -0.000 0.000 0.299 288 W C -2.084 174.383 176.519 -0.086 0.000 1.231 288 W CA -0.800 56.480 57.345 -0.109 0.000 1.232 288 W CB 1.199 30.593 29.460 -0.110 0.000 1.291 288 W HN -0.316 nan 8.180 nan 0.000 0.514 289 V N 3.951 123.352 119.914 -0.854 0.000 2.735 289 V HA 0.766 4.885 4.120 -0.000 0.000 0.310 289 V C -2.377 172.888 176.094 -1.382 0.000 1.061 289 V CA -2.623 59.130 62.300 -0.912 0.000 0.913 289 V CB 1.664 33.281 31.823 -0.344 0.000 1.005 289 V HN 0.443 nan 8.190 nan 0.000 0.428 290 P HA 0.150 nan 4.420 nan 0.000 0.272 290 P C -0.627 176.559 177.300 -0.190 0.000 1.230 290 P CA -0.230 62.437 63.100 -0.723 0.000 0.788 290 P CB 0.552 32.081 31.700 -0.286 0.000 0.949 291 N N 1.824 120.549 118.700 0.043 0.000 2.442 291 N HA 0.059 4.799 4.740 -0.000 0.000 0.265 291 N C -0.072 175.319 175.510 -0.198 0.000 1.138 291 N CA 0.334 53.486 53.050 0.170 0.000 0.956 291 N CB 0.426 39.136 38.487 0.372 0.000 1.067 291 N HN 0.419 nan 8.380 nan 0.000 0.474 292 E N 2.184 121.943 120.200 -0.736 0.000 3.898 292 E HA 0.233 4.582 4.350 -0.000 0.000 0.219 292 E C -2.494 173.437 176.600 -1.115 0.000 1.207 292 E CA -1.509 54.499 56.400 -0.654 0.000 1.240 292 E CB 0.929 30.427 29.700 -0.337 0.000 1.239 292 E HN 0.315 nan 8.360 nan 0.000 0.422 293 P HA -0.088 nan 4.420 nan 0.000 0.264 293 P C -1.763 175.246 177.300 -0.486 0.000 1.179 293 P CA -0.444 62.030 63.100 -1.043 0.000 0.763 293 P CB 0.381 31.812 31.700 -0.449 0.000 0.806 294 P HA 0.140 nan 4.420 nan 0.000 0.252 294 P C 0.900 178.204 177.300 0.006 0.000 1.211 294 P CA 0.700 63.696 63.100 -0.174 0.000 0.824 294 P CB 0.683 32.369 31.700 -0.024 0.000 1.077 295 R N -1.690 118.796 120.500 -0.022 0.000 2.237 295 R HA 0.093 4.433 4.340 -0.000 0.000 0.195 295 R C 0.458 176.939 176.300 0.302 0.000 0.956 295 R CA 0.001 56.187 56.100 0.143 0.000 1.029 295 R CB -0.479 29.857 30.300 0.060 0.000 0.972 295 R HN 0.235 nan 8.270 nan 0.000 0.493 296 W N 0.807 122.095 121.300 -0.020 0.000 5.563 296 W HA -0.121 4.539 4.660 -0.001 0.000 0.396 296 W C -1.613 174.882 176.519 -0.041 0.000 1.519 296 W CA 0.050 57.371 57.345 -0.039 0.000 0.953 296 W CB -1.327 28.098 29.460 -0.060 0.000 2.691 296 W HN 0.123 nan 8.180 nan 0.000 1.444 297 P HA -0.229 nan 4.420 nan 0.000 0.217 297 P C 1.520 178.843 177.300 0.039 0.000 1.151 297 P CA 2.632 65.762 63.100 0.050 0.000 0.849 297 P CB -0.103 31.600 31.700 0.006 0.000 0.787 298 T N -0.089 114.492 114.554 0.045 0.000 2.904 298 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 298 T C 1.847 176.625 174.700 0.129 0.000 1.059 298 T CA 0.523 62.657 62.100 0.057 0.000 1.137 298 T CB -0.720 68.181 68.868 0.055 0.000 0.879 298 T HN 0.056 nan 8.240 nan 0.000 0.467 299 L N 1.105 122.399 121.223 0.117 0.000 2.027 299 L HA -0.071 4.268 4.340 -0.000 0.000 0.206 299 L C 2.425 179.345 176.870 0.082 0.000 1.074 299 L CA 1.163 56.060 54.840 0.096 0.000 0.745 299 L CB -0.300 41.800 42.059 0.067 0.000 0.898 299 L HN 0.074 nan 8.230 nan 0.000 0.433 300 V N 0.125 120.081 119.914 0.070 0.000 2.343 300 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 300 V C 2.511 178.616 176.094 0.018 0.000 1.051 300 V CA 2.146 64.471 62.300 0.040 0.000 1.036 300 V CB -0.656 31.196 31.823 0.049 0.000 0.654 300 V HN 0.456 nan 8.190 nan 0.000 0.451 301 K N -0.439 119.951 120.400 -0.017 0.000 2.001 301 K HA -0.233 4.087 4.320 -0.000 0.000 0.214 301 K C 2.158 178.681 176.600 -0.128 0.000 1.050 301 K CA 2.221 58.439 56.287 -0.114 0.000 0.934 301 K CB -0.485 31.874 32.500 -0.236 0.000 0.718 301 K HN 0.487 nan 8.250 nan 0.000 0.443 302 Y N 0.048 120.348 120.300 0.000 0.000 2.224 302 Y HA -0.234 4.316 4.550 -0.000 0.000 0.289 302 Y C 2.186 178.086 175.900 -0.000 0.000 1.146 302 Y CA 1.016 59.117 58.100 0.000 0.000 1.182 302 Y CB -0.127 38.331 38.460 -0.004 0.000 0.983 302 Y HN -0.074 nan 8.280 nan 0.000 0.524 303 V N 0.114 120.100 119.914 0.120 0.000 2.237 303 V HA -0.327 3.793 4.120 -0.000 0.000 0.245 303 V C 2.335 178.451 176.094 0.037 0.000 1.046 303 V CA 2.083 64.419 62.300 0.060 0.000 1.007 303 V CB -0.597 31.238 31.823 0.019 0.000 0.638 303 V HN 0.282 nan 8.190 nan 0.000 0.445 304 K N -0.306 120.107 120.400 0.021 0.000 2.034 304 K HA -0.314 4.006 4.320 -0.000 0.000 0.214 304 K C 2.344 178.955 176.600 0.018 0.000 1.051 304 K CA 2.323 58.618 56.287 0.013 0.000 0.931 304 K CB -0.257 32.255 32.500 0.020 0.000 0.715 304 K HN 0.529 nan 8.250 nan 0.000 0.446 305 Q N 0.334 120.143 119.800 0.014 0.000 2.224 305 Q HA -0.129 4.210 4.340 -0.000 0.000 0.203 305 Q C 1.940 177.969 176.000 0.049 0.000 0.970 305 Q CA 1.112 56.923 55.803 0.014 0.000 0.865 305 Q CB 0.059 28.778 28.738 -0.032 0.000 0.922 305 Q HN 0.427 nan 8.270 nan 0.000 0.445 306 I N 0.467 121.085 120.570 0.081 0.000 2.353 306 I HA -0.242 3.927 4.170 -0.000 0.000 0.248 306 I C 2.303 178.506 176.117 0.142 0.000 1.119 306 I CA 0.511 61.874 61.300 0.105 0.000 1.417 306 I CB -0.002 38.079 38.000 0.135 0.000 1.078 306 I HN 0.295 nan 8.210 nan 0.000 0.421 307 L N 0.474 121.758 121.223 0.103 0.000 2.044 307 L HA -0.145 4.194 4.340 -0.000 0.000 0.205 307 L C 2.373 179.324 176.870 0.136 0.000 1.075 307 L CA 1.581 56.514 54.840 0.155 0.000 0.747 307 L CB -0.287 41.786 42.059 0.023 0.000 0.903 307 L HN 0.134 nan 8.230 nan 0.000 0.435 308 E N -0.120 120.098 120.200 0.030 0.000 2.209 308 E HA -0.222 4.127 4.350 -0.000 0.000 0.196 308 E C 1.968 178.539 176.600 -0.049 0.000 0.993 308 E CA 0.990 57.383 56.400 -0.012 0.000 0.819 308 E CB -0.090 29.618 29.700 0.014 0.000 0.745 308 E HN 0.701 nan 8.360 nan 0.000 0.477 309 A N 0.280 123.095 122.820 -0.009 0.000 1.984 309 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 309 A C 1.748 179.207 177.584 -0.209 0.000 1.173 309 A CA 0.391 52.409 52.037 -0.031 0.000 0.673 309 A CB -0.665 18.371 19.000 0.059 0.000 0.830 309 A HN 0.502 nan 8.150 nan 0.000 0.453 310 W N 1.170 122.209 121.300 -0.435 0.000 2.379 310 W HA -0.056 4.605 4.660 0.000 0.000 0.307 310 W C 2.129 178.217 176.519 -0.718 0.000 1.200 310 W CA 1.981 58.738 57.345 -0.980 0.000 1.297 310 W CB -0.308 28.873 29.460 -0.466 0.000 1.140 310 W HN 0.293 nan 8.180 nan 0.000 0.507 311 A N 1.379 123.673 122.820 -0.877 0.000 1.883 311 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 311 A C 2.168 179.344 177.584 -0.680 0.000 1.186 311 A CA 2.794 54.212 52.037 -1.031 0.000 0.624 311 A CB -1.645 17.029 19.000 -0.544 0.000 0.822 311 A HN 0.594 nan 8.150 nan 0.000 0.444 312 A N -0.814 121.740 122.820 -0.442 0.000 2.125 312 A HA -0.124 4.195 4.320 -0.000 0.000 0.219 312 A C 1.830 179.220 177.584 -0.323 0.000 1.156 312 A CA 1.540 53.400 52.037 -0.295 0.000 0.671 312 A CB -0.415 18.486 19.000 -0.165 0.000 0.794 312 A HN 0.667 nan 8.150 nan 0.000 0.459 313 N N -1.057 117.337 118.700 -0.510 0.000 2.382 313 N HA 0.178 4.918 4.740 -0.000 0.000 0.200 313 N C 0.490 175.703 175.510 -0.495 0.000 1.122 313 N CA 0.565 53.373 53.050 -0.403 0.000 0.870 313 N CB 0.298 38.660 38.487 -0.208 0.000 1.176 313 N HN 0.350 nan 8.380 nan 0.000 0.474 314 A N 1.920 124.246 122.820 -0.823 0.000 2.409 314 A HA 0.237 4.557 4.320 -0.000 0.000 0.267 314 A C 0.344 177.716 177.584 -0.354 0.000 1.127 314 A CA -0.377 51.280 52.037 -0.633 0.000 0.795 314 A CB 0.181 18.679 19.000 -0.838 0.000 1.061 314 A HN 0.155 nan 8.150 nan 0.000 0.502 315 N N 1.367 119.971 118.700 -0.161 0.000 2.381 315 N HA 0.007 4.747 4.740 -0.000 0.000 0.241 315 N C 0.189 175.627 175.510 -0.121 0.000 1.279 315 N CA 0.161 53.150 53.050 -0.102 0.000 0.896 315 N CB 0.399 38.876 38.487 -0.017 0.000 1.118 315 N HN 0.726 nan 8.380 nan 0.000 0.438 316 K N 1.022 121.343 120.400 -0.132 0.000 2.491 316 K HA -0.154 4.166 4.320 -0.000 0.000 0.279 316 K C -0.061 176.426 176.600 -0.188 0.000 1.026 316 K CA 0.444 56.589 56.287 -0.237 0.000 1.070 316 K CB 0.004 32.336 32.500 -0.280 0.000 0.887 316 K HN 0.576 nan 8.250 nan 0.000 0.481 317 H N 0.401 119.487 119.070 0.026 0.000 4.089 317 H HA -0.192 4.364 4.556 -0.000 0.000 0.142 317 H C -0.517 174.794 175.328 -0.029 0.000 0.778 317 H CA 1.213 57.258 56.048 -0.004 0.000 1.258 317 H CB -0.968 28.835 29.762 0.069 0.000 0.810 317 H HN 0.813 nan 8.280 nan 0.000 0.487 318 E N 2.758 123.009 120.200 0.085 0.000 1.939 318 E HA 0.108 4.458 4.350 -0.000 0.000 0.259 318 E C 0.451 177.188 176.600 0.229 0.000 1.259 318 E CA -0.030 56.445 56.400 0.125 0.000 0.971 318 E CB 0.318 30.083 29.700 0.109 0.000 1.055 318 E HN 0.230 nan 8.360 nan 0.000 0.420 319 R N 2.334 122.924 120.500 0.150 0.000 2.738 319 R HA 0.060 4.400 4.340 -0.000 0.000 0.275 319 R C 1.609 177.958 176.300 0.082 0.000 1.121 319 R CA -0.407 55.751 56.100 0.096 0.000 1.207 319 R CB 0.435 30.678 30.300 -0.095 0.000 1.141 319 R HN 0.575 nan 8.270 nan 0.000 0.571 320 L N 1.035 122.042 121.223 -0.360 0.000 1.990 320 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 320 L C 2.163 179.005 176.870 -0.047 0.000 1.072 320 L CA 1.585 56.203 54.840 -0.371 0.000 0.755 320 L CB -0.253 41.424 42.059 -0.636 0.000 0.889 320 L HN 0.647 nan 8.230 nan 0.000 0.432 321 I N -0.093 120.404 120.570 -0.122 0.000 2.394 321 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 321 I C 2.217 178.282 176.117 -0.087 0.000 1.136 321 I CA 1.546 62.770 61.300 -0.127 0.000 1.425 321 I CB -0.250 37.695 38.000 -0.093 0.000 1.079 321 I HN 0.348 nan 8.210 nan 0.000 0.425 322 E N -0.897 119.305 120.200 0.003 0.000 2.107 322 E HA -0.248 4.102 4.350 -0.000 0.000 0.191 322 E C 1.805 178.474 176.600 0.114 0.000 0.982 322 E CA 1.192 57.616 56.400 0.041 0.000 0.809 322 E CB -0.463 29.276 29.700 0.064 0.000 0.756 322 E HN 0.635 nan 8.360 nan 0.000 0.459 323 W N 1.693 122.988 121.300 -0.007 0.000 2.318 323 W HA -0.243 4.417 4.660 -0.001 0.000 0.313 323 W C 1.968 178.439 176.519 -0.080 0.000 1.221 323 W CA 1.236 58.596 57.345 0.026 0.000 1.266 323 W CB -0.597 28.980 29.460 0.194 0.000 1.150 323 W HN -0.179 nan 8.180 nan 0.000 0.496 324 V N 1.015 120.749 119.914 -0.300 0.000 2.515 324 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 324 V C 2.135 177.923 176.094 -0.509 0.000 1.058 324 V CA 2.280 64.154 62.300 -0.711 0.000 1.064 324 V CB -0.950 30.159 31.823 -1.189 0.000 0.675 324 V HN 0.016 nan 8.190 nan 0.000 0.461 325 D N -0.234 119.994 120.400 -0.287 0.000 2.133 325 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 325 D C 2.343 178.556 176.300 -0.145 0.000 0.997 325 D CA 1.259 55.156 54.000 -0.172 0.000 0.840 325 D CB -0.199 40.553 40.800 -0.080 0.000 0.947 325 D HN 0.286 nan 8.370 nan 0.000 0.452 326 R N 0.339 120.765 120.500 -0.123 0.000 2.057 326 R HA -0.021 4.318 4.340 -0.000 0.000 0.229 326 R C 2.526 178.751 176.300 -0.126 0.000 1.136 326 R CA 0.892 56.950 56.100 -0.070 0.000 0.952 326 R CB -0.166 30.156 30.300 0.036 0.000 0.848 326 R HN 0.317 nan 8.270 nan 0.000 0.430 327 I N -2.654 117.762 120.570 -0.256 0.000 3.030 327 I HA 0.268 4.438 4.170 -0.000 0.000 0.270 327 I C 0.808 176.790 176.117 -0.225 0.000 1.211 327 I CA 0.657 61.808 61.300 -0.248 0.000 1.479 327 I CB -0.045 37.739 38.000 -0.360 0.000 1.105 327 I HN 0.230 nan 8.210 nan 0.000 0.447 328 G N 0.652 109.263 108.800 -0.315 0.000 2.756 328 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.678 328 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.678 328 G C -0.511 174.215 174.900 -0.290 0.000 1.349 328 G CA -0.084 44.859 45.100 -0.261 0.000 0.847 328 G HN 0.431 nan 8.290 nan 0.000 0.548 329 W N 0.052 121.356 121.300 0.006 0.000 2.453 329 W HA 0.224 4.884 4.660 -0.000 0.000 0.289 329 W C 2.518 179.188 176.519 0.252 0.000 1.215 329 W CA 1.075 58.514 57.345 0.157 0.000 1.297 329 W CB -0.120 29.440 29.460 0.168 0.000 1.113 329 W HN 0.798 nan 8.180 nan 0.000 0.551 330 E N 0.813 121.173 120.200 0.266 0.000 2.055 330 E HA -0.263 4.087 4.350 -0.000 0.000 0.209 330 E C 2.047 178.760 176.600 0.188 0.000 1.036 330 E CA 1.809 58.306 56.400 0.161 0.000 0.849 330 E CB -0.565 29.170 29.700 0.058 0.000 0.767 330 E HN 0.096 nan 8.360 nan 0.000 0.461 331 R N -0.236 120.319 120.500 0.093 0.000 2.115 331 R HA -0.068 4.271 4.340 -0.000 0.000 0.230 331 R C 2.378 178.682 176.300 0.007 0.000 1.111 331 R CA 0.998 57.117 56.100 0.032 0.000 0.976 331 R CB -0.793 29.483 30.300 -0.041 0.000 0.870 331 R HN 0.274 nan 8.270 nan 0.000 0.445 332 F N 1.182 121.026 119.950 -0.176 0.000 2.046 332 F HA -0.240 4.287 4.527 -0.000 0.000 0.297 332 F C 1.953 177.728 175.800 -0.042 0.000 1.123 332 F CA 1.495 59.321 58.000 -0.291 0.000 1.199 332 F CB -0.522 38.247 39.000 -0.384 0.000 0.972 332 F HN -0.174 nan 8.300 nan 0.000 0.474 333 F N 1.091 121.136 119.950 0.157 0.000 2.126 333 F HA -0.174 4.353 4.527 -0.001 0.000 0.299 333 F C 2.437 178.235 175.800 -0.002 0.000 1.096 333 F CA 1.978 60.034 58.000 0.094 0.000 1.255 333 F CB -0.839 38.323 39.000 0.270 0.000 0.997 333 F HN 0.065 nan 8.300 nan 0.000 0.479 334 E N -0.086 120.227 120.200 0.189 0.000 2.038 334 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 334 E C 2.114 178.743 176.600 0.048 0.000 1.000 334 E CA 1.411 57.877 56.400 0.110 0.000 0.803 334 E CB -0.380 29.375 29.700 0.092 0.000 0.750 334 E HN 0.200 nan 8.360 nan 0.000 0.448 335 L N 0.507 121.738 121.223 0.013 0.000 2.141 335 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 335 L C 2.588 179.464 176.870 0.009 0.000 1.094 335 L CA 1.877 56.746 54.840 0.049 0.000 0.763 335 L CB -0.848 41.306 42.059 0.159 0.000 0.908 335 L HN 0.275 nan 8.230 nan 0.000 0.437 336 T N -4.013 110.456 114.554 -0.142 0.000 3.100 336 T HA 0.238 4.587 4.350 -0.000 0.000 0.253 336 T C 1.393 176.063 174.700 -0.050 0.000 1.118 336 T CA 0.358 62.357 62.100 -0.170 0.000 1.058 336 T CB -0.243 68.305 68.868 -0.533 0.000 0.953 336 T HN 0.392 nan 8.240 nan 0.000 0.515 337 G N 1.254 110.056 108.800 0.003 0.000 2.246 337 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.273 337 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.273 337 G C -0.192 174.799 174.900 0.151 0.000 1.055 337 G CA 0.307 45.455 45.100 0.081 0.000 0.851 337 G HN 0.635 nan 8.290 nan 0.000 0.500 338 L N -0.926 120.401 121.223 0.172 0.000 2.332 338 L HA 0.703 5.043 4.340 -0.000 0.000 0.269 338 L C 0.496 177.624 176.870 0.430 0.000 1.016 338 L CA -0.982 54.024 54.840 0.276 0.000 0.809 338 L CB 1.815 43.991 42.059 0.194 0.000 1.280 338 L HN 0.246 nan 8.230 nan 0.000 0.447 339 E N 0.855 121.274 120.200 0.364 0.000 2.166 339 E HA 0.266 4.616 4.350 -0.000 0.000 0.275 339 E C -1.665 175.082 176.600 0.246 0.000 0.941 339 E CA -0.673 55.890 56.400 0.271 0.000 0.784 339 E CB 1.565 31.360 29.700 0.157 0.000 1.115 339 E HN 0.325 nan 8.360 nan 0.000 0.399 340 F N 4.029 123.928 119.950 -0.085 0.000 2.411 340 F HA 0.266 4.793 4.527 -0.000 0.000 0.355 340 F C 0.102 175.851 175.800 -0.084 0.000 1.117 340 F CA -0.028 57.807 58.000 -0.275 0.000 1.139 340 F CB 0.887 39.518 39.000 -0.615 0.000 1.120 340 F HN 0.383 nan 8.300 nan 0.000 0.493 341 T N 1.315 115.586 114.554 -0.472 0.000 2.888 341 T HA 0.277 4.626 4.350 -0.000 0.000 0.288 341 T C 0.579 175.058 174.700 -0.368 0.000 1.063 341 T CA -0.387 61.604 62.100 -0.181 0.000 1.010 341 T CB 1.587 70.530 68.868 0.124 0.000 1.214 341 T HN 0.574 nan 8.240 nan 0.000 0.533 342 Q N 0.178 119.857 119.800 -0.201 0.000 2.234 342 Q HA -0.151 4.188 4.340 -0.000 0.000 0.206 342 Q C 1.419 177.247 176.000 -0.287 0.000 0.980 342 Q CA 2.160 57.824 55.803 -0.232 0.000 0.869 342 Q CB -1.278 27.330 28.738 -0.217 0.000 0.912 342 Q HN 0.909 nan 8.270 nan 0.000 0.436 343 H N 0.275 119.233 119.070 -0.187 0.000 2.460 343 H HA -0.045 4.511 4.556 -0.001 0.000 0.297 343 H C 1.343 176.556 175.328 -0.192 0.000 1.103 343 H CA 1.532 57.495 56.048 -0.142 0.000 1.292 343 H CB -0.074 29.624 29.762 -0.106 0.000 1.376 343 H HN 0.220 nan 8.280 nan 0.000 0.531 344 L N 0.186 121.252 121.223 -0.262 0.000 2.509 344 L HA 0.127 4.467 4.340 -0.000 0.000 0.222 344 L C 0.250 177.016 176.870 -0.172 0.000 1.123 344 L CA -0.073 54.574 54.840 -0.321 0.000 0.856 344 L CB 0.084 41.735 42.059 -0.680 0.000 0.985 344 L HN 0.160 nan 8.230 nan 0.000 0.456 345 I N 0.745 121.247 120.570 -0.114 0.000 2.517 345 I HA -0.022 4.147 4.170 -0.000 0.000 0.285 345 I C 0.322 176.432 176.117 -0.010 0.000 1.106 345 I CA -0.121 61.187 61.300 0.014 0.000 1.402 345 I CB 0.296 38.321 38.000 0.042 0.000 1.399 345 I HN -0.047 nan 8.210 nan 0.000 0.535 346 D N 6.140 126.542 120.400 0.003 0.000 2.424 346 D HA 0.021 4.661 4.640 -0.000 0.000 0.244 346 D C 0.020 176.334 176.300 0.024 0.000 1.134 346 D CA 0.078 54.086 54.000 0.014 0.000 0.881 346 D CB 0.819 41.629 40.800 0.017 0.000 1.191 346 D HN 0.625 nan 8.370 nan 0.000 0.445 347 D N 1.863 122.290 120.400 0.044 0.000 2.651 347 D HA -0.049 4.591 4.640 -0.000 0.000 0.280 347 D C -0.523 175.821 176.300 0.073 0.000 1.496 347 D CA -0.526 53.494 54.000 0.033 0.000 0.792 347 D CB -1.208 39.596 40.800 0.007 0.000 1.144 347 D HN 0.200 nan 8.370 nan 0.000 0.470 348 Y N 1.978 122.251 120.300 -0.045 0.000 2.613 348 Y HA 0.315 4.865 4.550 -0.000 0.000 0.354 348 Y C 1.522 177.390 175.900 -0.052 0.000 1.063 348 Y CA -0.763 57.306 58.100 -0.051 0.000 1.384 348 Y CB 0.830 39.260 38.460 -0.051 0.000 1.199 348 Y HN -0.164 nan 8.280 nan 0.000 0.517 349 R N 3.908 124.220 120.500 -0.312 0.000 2.075 349 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 349 R C 1.801 177.923 176.300 -0.295 0.000 1.126 349 R CA 1.880 57.836 56.100 -0.240 0.000 0.963 349 R CB -0.615 29.575 30.300 -0.183 0.000 0.858 349 R HN 0.882 nan 8.270 nan 0.000 0.435 350 I N 0.431 120.712 120.570 -0.483 0.000 2.493 350 I HA -0.120 4.050 4.170 -0.000 0.000 0.254 350 I C -0.210 175.748 176.117 -0.265 0.000 1.160 350 I CA 0.758 61.846 61.300 -0.353 0.000 1.445 350 I CB -0.068 37.711 38.000 -0.369 0.000 1.086 350 I HN 0.096 nan 8.210 nan 0.000 0.433 351 T N 4.646 119.052 114.554 -0.246 0.000 2.902 351 T HA 0.105 4.455 4.350 -0.000 0.000 0.301 351 T C -2.125 172.449 174.700 -0.210 0.000 1.012 351 T CA -0.755 61.247 62.100 -0.163 0.000 1.151 351 T CB 0.161 69.008 68.868 -0.036 0.000 0.946 351 T HN 0.235 nan 8.240 nan 0.000 0.542 352 P HA 0.137 nan 4.420 nan 0.000 0.281 352 P C 0.218 177.259 177.300 -0.433 0.000 1.252 352 P CA -0.613 62.148 63.100 -0.564 0.000 0.778 352 P CB 0.711 31.598 31.700 -1.356 0.000 0.895 353 Y N 3.935 124.036 120.300 -0.331 0.000 2.241 353 Y HA -0.288 4.262 4.550 -0.001 0.000 0.286 353 Y C 1.933 177.736 175.900 -0.161 0.000 1.166 353 Y CA 1.768 59.763 58.100 -0.175 0.000 1.203 353 Y CB -0.545 37.865 38.460 -0.085 0.000 0.977 353 Y HN 0.302 nan 8.280 nan 0.000 0.529 354 F N -1.761 118.199 119.950 0.018 0.000 2.365 354 F HA -0.135 4.392 4.527 -0.001 0.000 0.300 354 F C 1.949 177.412 175.800 -0.561 0.000 1.090 354 F CA 0.655 58.565 58.000 -0.151 0.000 1.408 354 F CB -1.995 36.951 39.000 -0.090 0.000 1.060 354 F HN 0.148 nan 8.300 nan 0.000 0.534 355 Y N 2.640 122.634 120.300 -0.510 0.000 2.207 355 Y HA -0.191 4.358 4.550 -0.000 0.000 0.287 355 Y C 2.686 178.406 175.900 -0.300 0.000 1.156 355 Y CA 1.547 59.334 58.100 -0.522 0.000 1.182 355 Y CB -0.976 37.276 38.460 -0.345 0.000 0.979 355 Y HN 0.262 nan 8.280 nan 0.000 0.521 356 S N -0.734 114.667 115.700 -0.498 0.000 2.500 356 S HA -0.169 4.301 4.470 -0.000 0.000 0.239 356 S C 1.395 175.800 174.600 -0.325 0.000 0.989 356 S CA 1.460 59.358 58.200 -0.502 0.000 0.951 356 S CB -0.445 62.401 63.200 -0.589 0.000 0.759 356 S HN 0.714 nan 8.310 nan 0.000 0.523 357 E N -0.490 119.598 120.200 -0.186 0.000 2.489 357 E HA 0.288 4.637 4.350 -0.000 0.000 0.204 357 E C -0.553 176.173 176.600 0.211 0.000 1.006 357 E CA -0.426 55.992 56.400 0.030 0.000 0.936 357 E CB 0.246 30.031 29.700 0.142 0.000 1.002 357 E HN 0.406 nan 8.360 nan 0.000 0.488 358 F N 1.345 121.243 119.950 -0.087 0.000 2.406 358 F HA 0.241 4.768 4.527 -0.001 0.000 0.327 358 F C 1.009 176.746 175.800 -0.105 0.000 1.153 358 F CA -1.013 56.955 58.000 -0.055 0.000 1.218 358 F CB 0.394 39.413 39.000 0.032 0.000 1.215 358 F HN -0.214 nan 8.300 nan 0.000 0.570 359 R N 1.830 122.396 120.500 0.110 0.000 2.408 359 R HA 0.515 4.855 4.340 -0.000 0.000 0.308 359 R C -0.655 175.689 176.300 0.073 0.000 1.210 359 R CA -0.296 55.834 56.100 0.049 0.000 1.115 359 R CB -0.120 30.193 30.300 0.021 0.000 1.127 359 R HN 0.637 nan 8.270 nan 0.000 0.523 360 A N 3.331 126.181 122.820 0.051 0.000 3.091 360 A HA 0.256 4.575 4.320 -0.000 0.000 0.264 360 A C -0.358 177.270 177.584 0.072 0.000 1.673 360 A CA 0.029 52.122 52.037 0.092 0.000 1.362 360 A CB -0.012 19.035 19.000 0.078 0.000 1.137 360 A HN 0.597 nan 8.150 nan 0.000 0.617 361 S N -0.699 115.050 115.700 0.082 0.000 2.678 361 S HA 0.274 4.744 4.470 -0.000 0.000 0.290 361 S C 0.621 175.282 174.600 0.102 0.000 1.047 361 S CA 0.283 58.521 58.200 0.064 0.000 0.851 361 S CB 0.295 63.518 63.200 0.038 0.000 1.058 361 S HN 1.136 nan 8.310 nan 0.000 0.451 362 T N 0.768 115.350 114.554 0.047 0.000 3.113 362 T HA 0.210 4.560 4.350 -0.000 0.000 0.256 362 T C 0.506 175.044 174.700 -0.269 0.000 1.131 362 T CA 0.377 62.475 62.100 -0.004 0.000 1.074 362 T CB -0.305 68.522 68.868 -0.069 0.000 0.944 362 T HN 0.587 nan 8.240 nan 0.000 0.516 363 Q N 1.765 121.478 119.800 -0.144 0.000 2.325 363 Q HA 0.468 4.808 4.340 -0.000 0.000 0.256 363 Q C -0.973 174.943 176.000 -0.140 0.000 1.142 363 Q CA -0.219 55.455 55.803 -0.214 0.000 0.902 363 Q CB -0.156 28.525 28.738 -0.096 0.000 1.350 363 Q HN 0.759 nan 8.270 nan 0.000 0.449 364 F N -0.837 118.980 119.950 -0.223 0.000 2.741 364 F HA 0.556 5.083 4.527 -0.000 0.000 0.313 364 F C -1.187 174.385 175.800 -0.379 0.000 1.153 364 F CA -1.550 56.291 58.000 -0.266 0.000 0.931 364 F CB 1.127 39.956 39.000 -0.285 0.000 1.335 364 F HN -0.077 nan 8.300 nan 0.000 0.460 365 K N 1.007 121.402 120.400 -0.007 0.000 2.118 365 K HA 0.331 4.650 4.320 -0.000 0.000 0.267 365 K C -1.164 175.413 176.600 -0.039 0.000 0.991 365 K CA -0.529 55.714 56.287 -0.075 0.000 0.916 365 K CB 1.370 33.877 32.500 0.012 0.000 1.041 365 K HN 0.652 nan 8.250 nan 0.000 0.455 366 W N 0.000 121.398 121.300 0.163 0.000 2.388 366 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 366 W CA 0.000 57.437 57.345 0.153 0.000 1.226 366 W CB 0.000 29.524 29.460 0.107 0.000 1.126 366 W HN 0.000 nan 8.180 nan 0.000 0.535