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 3mg9_1_A DATA FIRST_RESID -8 DATA SEQUENCE ????XXXXSM NGIRWIASYP KAGNTWVRCM LAAYITGKAP QVWNDIDAES DATA SEQUENCE LTLEAMLRFG DLPPAEPMEP VLVKTHLKAD VPVLGLYGEA TAKVLYLVRN DATA SEQUENCE PRDMLLSSMR MASISRDDVE KSRDFARKFI ANEGLGWNXX XXXGGVGLGS DATA SEQUENCE WPENVRSWTE SSSDRFPNAD VLTMRYEDLK GDPVARFSEI VEFLDLGGPV DATA SEQUENCE DIEDIRRAVA ASTLERMREL EKRSEXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXGRYDQ SLSFLGEDIE SDYQELLHGD SGFALYAKQY GYAG 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 -8 ? HA 0.000 nan 9999.000 nan 0.000 0.000 -8 ? C 0.000 9999.010 9999.000 0.010 0.000 0.000 -8 ? CA 0.000 9999.010 9999.000 0.010 0.000 0.000 -8 ? CB 0.000 9999.000 9999.000 0.008 0.000 0.000 1 M N 3.014 122.577 119.600 -0.062 0.000 2.260 1 M HA 0.161 4.627 4.480 -0.022 0.000 0.348 1 M C -0.353 175.908 176.300 -0.066 0.000 1.342 1 M CA 0.366 55.630 55.300 -0.059 0.000 1.040 1 M CB -0.001 32.556 32.600 -0.071 0.000 1.810 1 M HN 0.750 nan 8.290 nan 0.000 0.453 2 N N 2.729 121.400 118.700 -0.049 0.000 2.483 2 N HA 0.751 5.477 4.740 -0.022 0.000 0.269 2 N C -0.015 175.461 175.510 -0.057 0.000 1.209 2 N CA 0.644 53.663 53.050 -0.050 0.000 0.969 2 N CB 1.335 39.804 38.487 -0.031 0.000 1.173 2 N HN 0.928 nan 8.380 nan 0.000 0.475 3 G N -0.515 108.242 108.800 -0.071 0.000 2.371 3 G HA2 -0.064 3.883 3.960 -0.022 0.000 0.663 3 G HA3 -0.064 3.883 3.960 -0.022 0.000 0.663 3 G C -0.974 173.827 174.900 -0.165 0.000 1.311 3 G CA -0.940 44.112 45.100 -0.080 0.000 0.985 3 G HN 0.434 nan 8.290 nan 0.000 0.566 4 I N 0.129 120.565 120.570 -0.223 0.000 2.575 4 I HA 0.455 4.611 4.170 -0.022 0.000 0.285 4 I C 0.608 176.434 176.117 -0.484 0.000 1.085 4 I CA -0.231 60.787 61.300 -0.471 0.000 1.403 4 I CB 1.108 38.643 38.000 -0.776 0.000 1.409 4 I HN 0.329 nan 8.210 nan 0.000 0.557 5 R N 5.095 125.287 120.500 -0.512 0.000 2.275 5 R HA 0.291 4.617 4.340 -0.022 0.000 0.326 5 R C -1.708 174.353 176.300 -0.399 0.000 0.973 5 R CA -0.413 55.472 56.100 -0.358 0.000 0.854 5 R CB 0.547 30.696 30.300 -0.252 0.000 1.156 5 R HN 0.390 nan 8.270 nan 0.000 0.487 6 W N 4.969 126.188 121.300 -0.136 0.000 2.311 6 W HA 0.296 4.940 4.660 -0.027 0.000 0.310 6 W C 0.035 176.442 176.519 -0.187 0.000 1.274 6 W CA -0.632 56.615 57.345 -0.163 0.000 1.215 6 W CB 0.733 30.102 29.460 -0.151 0.000 1.227 6 W HN 0.231 nan 8.180 nan 0.000 0.523 7 I N 4.586 125.166 120.570 0.017 0.000 2.361 7 I HA 0.361 4.518 4.170 -0.022 0.000 0.282 7 I C 0.299 176.331 176.117 -0.140 0.000 1.075 7 I CA -0.862 60.398 61.300 -0.066 0.000 1.205 7 I CB -0.806 37.149 38.000 -0.074 0.000 1.406 7 I HN 0.441 nan 8.210 nan 0.000 0.481 8 A N 5.157 127.812 122.820 -0.275 0.000 2.337 8 A HA 0.909 5.216 4.320 -0.022 0.000 0.329 8 A C 0.056 177.395 177.584 -0.409 0.000 1.146 8 A CA -0.302 51.459 52.037 -0.459 0.000 0.800 8 A CB 1.448 19.701 19.000 -1.246 0.000 1.220 8 A HN 0.717 nan 8.150 nan 0.000 0.472 9 S N 0.653 116.221 115.700 -0.219 0.000 2.595 9 S HA 0.537 4.994 4.470 -0.022 0.000 0.270 9 S C -1.076 173.664 174.600 0.233 0.000 1.145 9 S CA -0.664 57.400 58.200 -0.227 0.000 0.825 9 S CB 0.163 63.282 63.200 -0.135 0.000 1.107 9 S HN 0.809 nan 8.310 nan 0.000 0.461 10 Y N 1.966 122.311 120.300 0.075 0.000 2.459 10 Y HA 0.344 4.881 4.550 -0.023 0.000 0.349 10 Y C -2.274 173.552 175.900 -0.122 0.000 1.266 10 Y CA -0.734 57.432 58.100 0.110 0.000 1.483 10 Y CB 0.162 38.768 38.460 0.243 0.000 1.362 10 Y HN 0.477 nan 8.280 nan 0.000 0.628 11 P HA -0.044 nan 4.420 nan 0.000 0.261 11 P C -0.470 176.708 177.300 -0.204 0.000 1.183 11 P CA 0.735 63.406 63.100 -0.716 0.000 0.761 11 P CB 0.357 31.692 31.700 -0.608 0.000 0.785 12 K N 1.417 121.762 120.400 -0.092 0.000 3.446 12 K HA -0.199 4.108 4.320 -0.022 0.000 0.312 12 K C 0.827 177.402 176.600 -0.042 0.000 1.329 12 K CA 1.396 57.664 56.287 -0.032 0.000 0.935 12 K CB -2.414 30.038 32.500 -0.081 0.000 1.281 12 K HN 0.588 nan 8.250 nan 0.000 0.457 13 A N -0.406 122.437 122.820 0.040 0.000 2.308 13 A HA 0.549 4.856 4.320 -0.022 0.000 0.217 13 A C 1.517 179.213 177.584 0.188 0.000 1.216 13 A CA 1.592 53.653 52.037 0.039 0.000 0.864 13 A CB 0.387 19.441 19.000 0.090 0.000 0.902 13 A HN 0.916 nan 8.150 nan 0.000 0.499 14 G N 0.485 109.459 108.800 0.290 0.000 2.367 14 G HA2 -0.246 3.701 3.960 -0.022 0.000 0.181 14 G HA3 -0.246 3.701 3.960 -0.022 0.000 0.181 14 G C 0.860 175.942 174.900 0.303 0.000 1.000 14 G CA 0.580 45.967 45.100 0.479 0.000 0.693 14 G HN 0.621 nan 8.290 nan 0.000 0.480 15 N N 1.377 120.185 118.700 0.179 0.000 2.166 15 N HA -0.065 4.662 4.740 -0.022 0.000 0.186 15 N C 1.696 177.254 175.510 0.080 0.000 1.019 15 N CA 2.623 55.716 53.050 0.071 0.000 0.856 15 N CB -1.162 37.317 38.487 -0.014 0.000 0.993 15 N HN 0.316 nan 8.380 nan 0.000 0.426 16 T N -0.291 114.357 114.554 0.158 0.000 2.746 16 T HA -0.125 4.212 4.350 -0.022 0.000 0.267 16 T C 1.200 175.988 174.700 0.146 0.000 1.039 16 T CA 1.203 63.381 62.100 0.130 0.000 1.142 16 T CB -0.475 68.510 68.868 0.196 0.000 0.866 16 T HN 0.430 nan 8.240 nan 0.000 0.444 17 W N 2.027 123.385 121.300 0.096 0.000 2.335 17 W HA -0.137 4.521 4.660 -0.004 0.000 0.311 17 W C 2.016 178.493 176.519 -0.070 0.000 1.213 17 W CA 0.323 57.737 57.345 0.116 0.000 1.274 17 W CB -1.038 28.592 29.460 0.283 0.000 1.148 17 W HN 0.024 nan 8.180 nan 0.000 0.498 18 V N 1.397 121.261 119.914 -0.084 0.000 2.427 18 V HA -0.262 3.845 4.120 -0.022 0.000 0.248 18 V C 2.514 178.544 176.094 -0.107 0.000 1.051 18 V CA 2.328 64.514 62.300 -0.190 0.000 1.048 18 V CB -0.978 30.770 31.823 -0.124 0.000 0.666 18 V HN 0.049 nan 8.190 nan 0.000 0.456 19 R N -0.035 120.398 120.500 -0.111 0.000 2.120 19 R HA -0.112 4.215 4.340 -0.022 0.000 0.234 19 R C 2.082 178.253 176.300 -0.215 0.000 1.123 19 R CA 2.073 58.097 56.100 -0.126 0.000 0.975 19 R CB -1.315 28.919 30.300 -0.111 0.000 0.866 19 R HN 0.547 nan 8.270 nan 0.000 0.446 20 C N -0.411 118.639 119.300 -0.417 0.000 2.466 20 C HA 0.086 4.533 4.460 -0.022 0.000 0.278 20 C C 2.556 177.267 174.990 -0.466 0.000 1.288 20 C CA 0.592 59.194 59.018 -0.693 0.000 1.722 20 C CB -0.758 25.909 27.740 -1.788 0.000 2.017 20 C HN 0.528 nan 8.230 nan 0.000 0.488 21 M N 0.412 119.774 119.600 -0.395 0.000 2.108 21 M HA -0.160 4.306 4.480 -0.022 0.000 0.261 21 M C 2.050 178.299 176.300 -0.085 0.000 1.066 21 M CA 1.800 56.886 55.300 -0.356 0.000 1.107 21 M CB -0.499 31.652 32.600 -0.748 0.000 1.356 21 M HN 0.372 nan 8.290 nan 0.000 0.406 22 L N -0.375 120.912 121.223 0.107 0.000 2.131 22 L HA -0.152 4.174 4.340 -0.022 0.000 0.210 22 L C 2.787 179.745 176.870 0.147 0.000 1.092 22 L CA 0.977 55.959 54.840 0.236 0.000 0.759 22 L CB -0.784 41.329 42.059 0.090 0.000 0.903 22 L HN 0.292 nan 8.230 nan 0.000 0.435 23 A N -0.083 122.741 122.820 0.008 0.000 1.930 23 A HA -0.103 4.204 4.320 -0.022 0.000 0.217 23 A C 2.533 180.128 177.584 0.018 0.000 1.175 23 A CA 1.521 53.551 52.037 -0.012 0.000 0.627 23 A CB -0.581 18.368 19.000 -0.085 0.000 0.815 23 A HN 0.377 nan 8.150 nan 0.000 0.443 24 A N -1.342 121.486 122.820 0.013 0.000 1.873 24 A HA -0.103 4.204 4.320 -0.022 0.000 0.215 24 A C 2.137 179.770 177.584 0.081 0.000 1.186 24 A CA 1.605 53.663 52.037 0.035 0.000 0.616 24 A CB -0.880 18.133 19.000 0.022 0.000 0.823 24 A HN 0.726 nan 8.150 nan 0.000 0.442 25 Y N 0.420 120.741 120.300 0.034 0.000 2.165 25 Y HA -0.207 4.338 4.550 -0.008 0.000 0.286 25 Y C 1.931 177.860 175.900 0.049 0.000 1.155 25 Y CA 2.101 60.257 58.100 0.094 0.000 1.164 25 Y CB -0.180 38.428 38.460 0.248 0.000 0.978 25 Y HN 0.276 nan 8.280 nan 0.000 0.513 26 I N -0.888 119.747 120.570 0.109 0.000 2.400 26 I HA -0.184 3.973 4.170 -0.022 0.000 0.248 26 I C 2.338 178.422 176.117 -0.054 0.000 1.109 26 I CA 1.680 62.982 61.300 0.003 0.000 1.425 26 I CB -0.414 37.635 38.000 0.083 0.000 1.094 26 I HN 0.347 nan 8.210 nan 0.000 0.425 27 T N -3.096 111.444 114.554 -0.023 0.000 3.015 27 T HA 0.354 4.691 4.350 -0.022 0.000 0.250 27 T C 1.539 176.221 174.700 -0.031 0.000 1.057 27 T CA 0.666 62.750 62.100 -0.027 0.000 1.066 27 T CB 0.932 69.792 68.868 -0.013 0.000 0.959 27 T HN 0.465 nan 8.240 nan 0.000 0.488 28 G N 0.543 109.326 108.800 -0.028 0.000 2.307 28 G HA2 0.228 4.175 3.960 -0.022 0.000 0.210 28 G HA3 0.228 4.175 3.960 -0.022 0.000 0.210 28 G C 0.195 175.097 174.900 0.004 0.000 1.005 28 G CA 0.210 45.297 45.100 -0.021 0.000 0.634 28 G HN 1.084 nan 8.290 nan 0.000 0.496 29 K N -0.409 119.998 120.400 0.012 0.000 2.498 29 K HA 1.039 5.346 4.320 -0.022 0.000 0.254 29 K C -0.087 176.532 176.600 0.032 0.000 0.933 29 K CA 0.632 56.938 56.287 0.032 0.000 0.806 29 K CB 1.487 34.007 32.500 0.034 0.000 1.301 29 K HN 1.911 nan 8.250 nan 0.000 0.432 30 A N 2.246 125.105 122.820 0.064 0.000 2.287 30 A HA 0.784 5.090 4.320 -0.022 0.000 0.273 30 A C -2.175 175.462 177.584 0.087 0.000 1.091 30 A CA -1.279 50.783 52.037 0.041 0.000 0.817 30 A CB -0.317 18.754 19.000 0.119 0.000 1.069 30 A HN 0.623 nan 8.150 nan 0.000 0.492 31 P HA 0.317 nan 4.420 nan 0.000 0.268 31 P C 1.050 178.492 177.300 0.238 0.000 1.208 31 P CA 0.740 63.903 63.100 0.104 0.000 0.777 31 P CB 0.381 32.119 31.700 0.062 0.000 0.875 32 Q N 1.108 121.007 119.800 0.164 0.000 2.079 32 Q HA -0.002 4.325 4.340 -0.022 0.000 0.200 32 Q C 0.838 176.944 176.000 0.177 0.000 0.974 32 Q CA 1.542 57.433 55.803 0.147 0.000 0.840 32 Q CB -0.720 28.068 28.738 0.083 0.000 0.898 32 Q HN 0.380 nan 8.270 nan 0.000 0.430 33 V N -0.175 119.852 119.914 0.187 0.000 2.334 33 V HA 0.178 4.284 4.120 -0.022 0.000 0.281 33 V C 0.120 176.401 176.094 0.313 0.000 1.016 33 V CA -1.019 61.395 62.300 0.189 0.000 0.832 33 V CB 0.873 32.762 31.823 0.110 0.000 0.999 33 V HN 0.705 nan 8.190 nan 0.000 0.439 34 W N 2.484 123.797 121.300 0.022 0.000 2.374 34 W HA -0.059 4.587 4.660 -0.024 0.000 0.288 34 W C 1.807 178.348 176.519 0.038 0.000 1.218 34 W CA 0.712 58.079 57.345 0.037 0.000 1.245 34 W CB -0.478 29.008 29.460 0.044 0.000 1.126 34 W HN 0.571 nan 8.180 nan 0.000 0.545 35 N N 0.004 118.851 118.700 0.244 0.000 2.571 35 N HA -0.085 4.642 4.740 -0.022 0.000 0.189 35 N C 0.224 175.796 175.510 0.103 0.000 1.154 35 N CA 0.940 54.078 53.050 0.146 0.000 0.907 35 N CB -0.266 38.286 38.487 0.108 0.000 0.977 35 N HN 0.098 nan 8.380 nan 0.000 0.449 36 D N -0.158 120.305 120.400 0.106 0.000 2.388 36 D HA 0.079 4.705 4.640 -0.022 0.000 0.221 36 D C 1.547 177.879 176.300 0.053 0.000 1.133 36 D CA -0.291 53.754 54.000 0.075 0.000 0.831 36 D CB 0.149 40.993 40.800 0.073 0.000 0.962 36 D HN 0.100 nan 8.370 nan 0.000 0.502 37 I N 1.042 121.637 120.570 0.041 0.000 2.335 37 I HA -0.252 3.904 4.170 -0.022 0.000 0.251 37 I C 1.029 177.144 176.117 -0.003 0.000 1.129 37 I CA 1.569 62.864 61.300 -0.009 0.000 1.402 37 I CB 0.075 38.045 38.000 -0.051 0.000 1.069 37 I HN -0.176 nan 8.210 nan 0.000 0.424 38 D N 0.848 121.259 120.400 0.018 0.000 2.263 38 D HA -0.096 4.531 4.640 -0.022 0.000 0.208 38 D C 2.269 178.596 176.300 0.044 0.000 0.971 38 D CA 1.236 55.252 54.000 0.027 0.000 0.867 38 D CB -0.326 40.497 40.800 0.038 0.000 0.929 38 D HN 0.508 nan 8.370 nan 0.000 0.492 39 A N 0.995 123.841 122.820 0.044 0.000 1.969 39 A HA -0.162 4.145 4.320 -0.022 0.000 0.218 39 A C 1.631 179.231 177.584 0.027 0.000 1.169 39 A CA 1.391 53.455 52.037 0.045 0.000 0.635 39 A CB -0.304 18.721 19.000 0.042 0.000 0.810 39 A HN 0.427 nan 8.150 nan 0.000 0.445 40 E N -0.635 119.572 120.200 0.012 0.000 2.624 40 E HA 0.322 4.658 4.350 -0.022 0.000 0.210 40 E C -0.006 176.585 176.600 -0.015 0.000 0.997 40 E CA 0.285 56.684 56.400 -0.002 0.000 0.999 40 E CB 0.110 29.807 29.700 -0.005 0.000 1.040 40 E HN 0.444 nan 8.360 nan 0.000 0.469 41 S N -0.054 115.638 115.700 -0.013 0.000 2.661 41 S HA 0.439 4.896 4.470 -0.022 0.000 0.268 41 S C -0.954 173.633 174.600 -0.022 0.000 1.162 41 S CA -1.105 57.077 58.200 -0.029 0.000 0.817 41 S CB 0.690 63.861 63.200 -0.048 0.000 1.141 41 S HN 0.153 nan 8.310 nan 0.000 0.477 42 L N 1.821 123.018 121.223 -0.044 0.000 2.259 42 L HA 0.461 4.788 4.340 -0.022 0.000 0.288 42 L C -0.444 176.402 176.870 -0.039 0.000 1.051 42 L CA -0.225 54.591 54.840 -0.040 0.000 0.824 42 L CB 0.915 42.928 42.059 -0.077 0.000 1.206 42 L HN 0.722 nan 8.230 nan 0.000 0.429 43 T N 3.602 118.148 114.554 -0.013 0.000 2.756 43 T HA 0.146 4.483 4.350 -0.022 0.000 0.290 43 T C 0.919 175.627 174.700 0.013 0.000 0.985 43 T CA -0.493 61.598 62.100 -0.015 0.000 0.955 43 T CB 1.976 70.826 68.868 -0.030 0.000 0.930 43 T HN 0.392 nan 8.240 nan 0.000 0.451 44 L N 4.153 125.409 121.223 0.055 0.000 2.013 44 L HA -0.134 4.192 4.340 -0.022 0.000 0.212 44 L C 2.168 179.070 176.870 0.053 0.000 1.073 44 L CA 2.118 57.018 54.840 0.100 0.000 0.753 44 L CB -0.471 41.715 42.059 0.211 0.000 0.890 44 L HN 0.617 nan 8.230 nan 0.000 0.432 45 E N -0.336 119.880 120.200 0.027 0.000 2.058 45 E HA -0.193 4.144 4.350 -0.022 0.000 0.194 45 E C 2.216 178.776 176.600 -0.066 0.000 0.997 45 E CA 1.589 57.986 56.400 -0.004 0.000 0.801 45 E CB -0.543 29.158 29.700 0.003 0.000 0.746 45 E HN 0.644 nan 8.360 nan 0.000 0.450 46 A N 0.453 123.228 122.820 -0.074 0.000 1.902 46 A HA -0.194 4.112 4.320 -0.022 0.000 0.217 46 A C 2.175 179.623 177.584 -0.227 0.000 1.181 46 A CA 1.615 53.559 52.037 -0.155 0.000 0.623 46 A CB -0.480 18.485 19.000 -0.057 0.000 0.818 46 A HN 0.169 nan 8.150 nan 0.000 0.443 47 M N -0.578 118.991 119.600 -0.052 0.000 2.117 47 M HA -0.105 4.362 4.480 -0.022 0.000 0.262 47 M C 2.083 178.381 176.300 -0.004 0.000 1.065 47 M CA 1.370 56.694 55.300 0.039 0.000 1.114 47 M CB -0.547 32.102 32.600 0.082 0.000 1.361 47 M HN 0.352 nan 8.290 nan 0.000 0.408 48 L N -0.521 120.689 121.223 -0.022 0.000 2.131 48 L HA -0.208 4.119 4.340 -0.022 0.000 0.210 48 L C 2.573 179.397 176.870 -0.076 0.000 1.092 48 L CA 1.180 56.017 54.840 -0.005 0.000 0.759 48 L CB -0.645 41.425 42.059 0.018 0.000 0.903 48 L HN 0.296 nan 8.230 nan 0.000 0.435 49 R N -0.482 119.875 120.500 -0.238 0.000 2.139 49 R HA -0.172 4.154 4.340 -0.022 0.000 0.243 49 R C 1.535 177.674 176.300 -0.268 0.000 1.145 49 R CA 1.393 57.286 56.100 -0.345 0.000 0.976 49 R CB -0.154 29.780 30.300 -0.609 0.000 0.866 49 R HN 0.255 nan 8.270 nan 0.000 0.449 50 F N -1.046 118.926 119.950 0.036 0.000 2.664 50 F HA 0.320 4.834 4.527 -0.022 0.000 0.303 50 F C 1.506 177.327 175.800 0.035 0.000 1.092 50 F CA 0.130 58.149 58.000 0.032 0.000 1.305 50 F CB 0.331 39.348 39.000 0.028 0.000 1.054 50 F HN 0.125 nan 8.300 nan 0.000 0.565 51 G N 0.446 109.339 108.800 0.155 0.000 2.155 51 G HA2 -0.294 3.653 3.960 -0.022 0.000 0.257 51 G HA3 -0.294 3.653 3.960 -0.022 0.000 0.257 51 G C -0.024 174.954 174.900 0.130 0.000 0.983 51 G CA 0.340 45.512 45.100 0.121 0.000 0.676 51 G HN 0.346 nan 8.290 nan 0.000 0.528 52 D N -0.242 120.254 120.400 0.160 0.000 2.294 52 D HA 0.731 5.358 4.640 -0.022 0.000 0.250 52 D C 0.520 176.903 176.300 0.138 0.000 1.058 52 D CA -0.183 53.906 54.000 0.149 0.000 0.950 52 D CB 0.902 41.811 40.800 0.182 0.000 1.158 52 D HN 0.241 nan 8.370 nan 0.000 0.453 53 L N 2.081 123.389 121.223 0.141 0.000 2.409 53 L HA 0.438 4.765 4.340 -0.022 0.000 0.262 53 L C -2.236 174.729 176.870 0.158 0.000 0.992 53 L CA -1.955 52.997 54.840 0.187 0.000 0.817 53 L CB 2.312 44.517 42.059 0.242 0.000 1.350 53 L HN 0.280 nan 8.230 nan 0.000 0.411 54 P HA 0.140 nan 4.420 nan 0.000 0.269 54 P C -2.549 174.862 177.300 0.185 0.000 1.215 54 P CA -0.905 62.205 63.100 0.017 0.000 0.780 54 P CB -0.284 31.233 31.700 -0.303 0.000 0.898 55 P HA 0.031 nan 4.420 nan 0.000 0.264 55 P C 0.173 177.623 177.300 0.250 0.000 1.193 55 P CA 0.323 63.503 63.100 0.134 0.000 0.763 55 P CB 0.297 32.028 31.700 0.051 0.000 0.810 56 A N 2.260 125.202 122.820 0.203 0.000 2.208 56 A HA 0.014 4.320 4.320 -0.022 0.000 0.209 56 A C 1.015 178.662 177.584 0.105 0.000 1.161 56 A CA 0.748 52.875 52.037 0.149 0.000 0.782 56 A CB -0.114 18.880 19.000 -0.010 0.000 0.816 56 A HN 0.433 nan 8.150 nan 0.000 0.477 57 E N 1.001 121.252 120.200 0.084 0.000 3.909 57 E HA 0.249 4.586 4.350 -0.022 0.000 0.236 57 E C -2.993 173.629 176.600 0.037 0.000 1.222 57 E CA -1.560 54.872 56.400 0.053 0.000 1.205 57 E CB 0.780 30.500 29.700 0.034 0.000 1.249 57 E HN 0.559 nan 8.360 nan 0.000 0.411 58 P HA 0.161 nan 4.420 nan 0.000 0.268 58 P C 0.491 177.786 177.300 -0.008 0.000 1.204 58 P CA 0.104 63.204 63.100 0.002 0.000 0.768 58 P CB 1.121 32.806 31.700 -0.026 0.000 0.842 59 M N 1.081 120.672 119.600 -0.014 0.000 2.453 59 M HA 0.202 4.669 4.480 -0.022 0.000 0.239 59 M C 0.612 176.897 176.300 -0.026 0.000 1.151 59 M CA 0.686 55.976 55.300 -0.015 0.000 0.989 59 M CB -1.162 31.431 32.600 -0.011 0.000 1.548 59 M HN 0.663 nan 8.290 nan 0.000 0.479 60 E N -2.176 118.001 120.200 -0.038 0.000 2.417 60 E HA 0.523 4.860 4.350 -0.022 0.000 0.280 60 E C -3.316 173.242 176.600 -0.071 0.000 1.112 60 E CA -2.080 54.291 56.400 -0.048 0.000 0.863 60 E CB 0.227 29.901 29.700 -0.044 0.000 1.346 60 E HN 0.087 nan 8.360 nan 0.000 0.443 61 P HA 0.121 nan 4.420 nan 0.000 0.267 61 P C -0.929 176.296 177.300 -0.125 0.000 1.209 61 P CA -0.125 62.907 63.100 -0.112 0.000 0.763 61 P CB 0.591 32.228 31.700 -0.104 0.000 0.816 62 V N 5.522 125.331 119.914 -0.174 0.000 2.525 62 V HA 0.271 4.378 4.120 -0.022 0.000 0.299 62 V C 0.076 176.006 176.094 -0.272 0.000 1.034 62 V CA -0.604 61.578 62.300 -0.198 0.000 0.863 62 V CB 1.632 33.331 31.823 -0.206 0.000 0.999 62 V HN 0.359 nan 8.190 nan 0.000 0.423 63 L N 5.431 126.521 121.223 -0.221 0.000 2.281 63 L HA 0.582 4.908 4.340 -0.022 0.000 0.285 63 L C -0.536 176.179 176.870 -0.258 0.000 1.074 63 L CA -0.264 54.437 54.840 -0.231 0.000 0.817 63 L CB 1.376 43.345 42.059 -0.150 0.000 1.168 63 L HN 0.402 nan 8.230 nan 0.000 0.434 64 V N 3.884 123.595 119.914 -0.339 0.000 2.525 64 V HA 0.348 4.455 4.120 -0.022 0.000 0.299 64 V C -0.178 175.877 176.094 -0.065 0.000 1.034 64 V CA -0.881 61.255 62.300 -0.273 0.000 0.863 64 V CB 1.883 33.376 31.823 -0.550 0.000 0.999 64 V HN 0.614 nan 8.190 nan 0.000 0.423 65 K N 2.408 122.791 120.400 -0.028 0.000 2.130 65 K HA 0.766 5.073 4.320 -0.022 0.000 0.268 65 K C -0.629 175.966 176.600 -0.010 0.000 0.983 65 K CA -0.133 56.135 56.287 -0.032 0.000 0.893 65 K CB 1.694 34.141 32.500 -0.089 0.000 1.066 65 K HN 0.800 nan 8.250 nan 0.000 0.450 66 T N 1.539 116.054 114.554 -0.065 0.000 2.885 66 T HA 0.258 4.595 4.350 -0.022 0.000 0.322 66 T C -0.567 174.060 174.700 -0.121 0.000 1.387 66 T CA -0.659 61.407 62.100 -0.058 0.000 1.041 66 T CB 0.850 69.817 68.868 0.165 0.000 1.287 66 T HN 0.727 nan 8.240 nan 0.000 0.491 67 H N 2.042 121.169 119.070 0.094 0.000 2.740 67 H HA 0.407 4.949 4.556 -0.023 0.000 0.265 67 H C 0.641 176.097 175.328 0.214 0.000 0.978 67 H CA 0.026 56.136 56.048 0.103 0.000 1.198 67 H CB 0.300 30.073 29.762 0.019 0.000 1.467 67 H HN 0.336 nan 8.280 nan 0.000 0.511 68 L N 1.997 123.416 121.223 0.328 0.000 2.485 68 L HA 0.014 4.341 4.340 -0.022 0.000 0.275 68 L C 0.746 177.893 176.870 0.462 0.000 1.207 68 L CA 0.152 55.173 54.840 0.302 0.000 0.855 68 L CB 0.656 42.830 42.059 0.192 0.000 1.114 68 L HN -0.090 nan 8.230 nan 0.000 0.485 69 K N 1.722 122.290 120.400 0.281 0.000 2.518 69 K HA -0.017 4.290 4.320 -0.022 0.000 0.276 69 K C 0.960 177.387 176.600 -0.288 0.000 0.974 69 K CA 0.226 56.566 56.287 0.088 0.000 0.986 69 K CB 0.537 33.033 32.500 -0.006 0.000 0.901 69 K HN 0.761 nan 8.250 nan 0.000 0.497 70 A N 2.529 124.733 122.820 -1.027 0.000 2.121 70 A HA -0.137 4.170 4.320 -0.022 0.000 0.218 70 A C 1.050 178.232 177.584 -0.670 0.000 1.154 70 A CA 1.703 52.915 52.037 -1.375 0.000 0.679 70 A CB -0.322 17.506 19.000 -1.952 0.000 0.795 70 A HN 0.852 nan 8.150 nan 0.000 0.458 71 D N -0.355 119.776 120.400 -0.447 0.000 2.368 71 D HA 0.142 4.768 4.640 -0.022 0.000 0.218 71 D C 0.505 176.695 176.300 -0.183 0.000 1.112 71 D CA 0.229 54.047 54.000 -0.303 0.000 0.834 71 D CB -1.092 39.554 40.800 -0.257 0.000 0.953 71 D HN 0.287 nan 8.370 nan 0.000 0.505 72 V N -2.723 117.103 119.914 -0.147 0.000 2.843 72 V HA 0.202 4.308 4.120 -0.022 0.000 0.305 72 V C -1.257 174.804 176.094 -0.055 0.000 1.065 72 V CA -1.230 61.028 62.300 -0.070 0.000 1.116 72 V CB 0.711 32.519 31.823 -0.024 0.000 0.968 72 V HN -0.230 nan 8.190 nan 0.000 0.487 73 P HA -0.155 nan 4.420 nan 0.000 0.216 73 P C 1.744 179.055 177.300 0.018 0.000 1.154 73 P CA 1.461 64.551 63.100 -0.016 0.000 0.865 73 P CB -0.009 31.688 31.700 -0.005 0.000 0.789 74 V N -0.887 119.059 119.914 0.053 0.000 2.332 74 V HA -0.236 3.871 4.120 -0.022 0.000 0.248 74 V C 2.416 178.641 176.094 0.219 0.000 1.055 74 V CA 1.674 64.052 62.300 0.131 0.000 1.038 74 V CB -1.153 30.762 31.823 0.153 0.000 0.651 74 V HN 0.095 nan 8.190 nan 0.000 0.450 75 L N 0.366 121.667 121.223 0.131 0.000 2.275 75 L HA -0.033 4.294 4.340 -0.022 0.000 0.215 75 L C 2.418 179.402 176.870 0.190 0.000 1.119 75 L CA 1.296 56.230 54.840 0.156 0.000 0.790 75 L CB -0.773 41.212 42.059 -0.123 0.000 0.919 75 L HN 0.463 nan 8.230 nan 0.000 0.443 76 G N -0.450 108.374 108.800 0.039 0.000 2.625 76 G HA2 -0.121 3.826 3.960 -0.022 0.000 0.214 76 G HA3 -0.121 3.826 3.960 -0.022 0.000 0.214 76 G C 1.419 176.313 174.900 -0.010 0.000 1.132 76 G CA 0.114 45.203 45.100 -0.018 0.000 0.782 76 G HN 0.315 nan 8.290 nan 0.000 0.538 77 L N -1.214 119.986 121.223 -0.039 0.000 2.554 77 L HA 0.179 4.506 4.340 -0.022 0.000 0.226 77 L C 1.078 177.661 176.870 -0.478 0.000 1.137 77 L CA 0.338 54.992 54.840 -0.310 0.000 0.863 77 L CB 0.041 41.795 42.059 -0.509 0.000 0.985 77 L HN 0.182 nan 8.230 nan 0.000 0.451 78 Y N -1.032 119.424 120.300 0.259 0.000 2.696 78 Y HA 0.293 4.830 4.550 -0.021 0.000 0.260 78 Y C 2.033 178.193 175.900 0.433 0.000 1.165 78 Y CA -0.322 58.000 58.100 0.370 0.000 1.189 78 Y CB -0.061 38.753 38.460 0.590 0.000 1.180 78 Y HN -0.024 nan 8.280 nan 0.000 0.538 79 G N 0.097 109.106 108.800 0.348 0.000 2.440 79 G HA2 -0.260 3.687 3.960 -0.022 0.000 0.218 79 G HA3 -0.260 3.687 3.960 -0.022 0.000 0.218 79 G C 1.589 176.656 174.900 0.279 0.000 1.154 79 G CA 1.510 46.785 45.100 0.291 0.000 0.767 79 G HN 0.335 nan 8.290 nan 0.000 0.552 80 E N 0.093 120.407 120.200 0.191 0.000 2.190 80 E HA 0.300 4.636 4.350 -0.022 0.000 0.191 80 E C 2.795 179.496 176.600 0.168 0.000 0.978 80 E CA 0.681 57.169 56.400 0.148 0.000 0.839 80 E CB 0.094 29.845 29.700 0.086 0.000 0.787 80 E HN 0.548 nan 8.360 nan 0.000 0.473 81 A N 0.516 123.468 122.820 0.220 0.000 2.169 81 A HA 0.074 4.381 4.320 -0.022 0.000 0.212 81 A C 1.493 179.179 177.584 0.169 0.000 1.153 81 A CA 0.515 52.673 52.037 0.202 0.000 0.756 81 A CB -0.140 19.032 19.000 0.287 0.000 0.813 81 A HN 0.316 nan 8.150 nan 0.000 0.471 82 T N 0.440 115.136 114.554 0.237 0.000 2.794 82 T HA 0.467 4.804 4.350 -0.022 0.000 0.296 82 T C 1.148 175.885 174.700 0.061 0.000 0.949 82 T CA 0.286 62.463 62.100 0.127 0.000 1.101 82 T CB 1.554 70.478 68.868 0.094 0.000 0.905 82 T HN 0.335 nan 8.240 nan 0.000 0.516 83 A N 3.866 126.666 122.820 -0.033 0.000 1.993 83 A HA 0.309 4.615 4.320 -0.022 0.000 0.207 83 A C 0.765 178.309 177.584 -0.066 0.000 1.224 83 A CA 0.471 52.480 52.037 -0.047 0.000 0.749 83 A CB 0.412 19.354 19.000 -0.096 0.000 0.884 83 A HN 0.527 nan 8.150 nan 0.000 0.467 84 K N -0.245 120.101 120.400 -0.090 0.000 2.469 84 K HA 0.629 4.936 4.320 -0.022 0.000 0.254 84 K C -1.790 174.884 176.600 0.124 0.000 0.939 84 K CA -0.432 55.813 56.287 -0.069 0.000 0.812 84 K CB 2.303 34.605 32.500 -0.331 0.000 1.301 84 K HN -0.055 nan 8.250 nan 0.000 0.433 85 V N 2.822 122.927 119.914 0.318 0.000 2.483 85 V HA 0.339 4.446 4.120 -0.022 0.000 0.297 85 V C -0.916 175.414 176.094 0.393 0.000 1.027 85 V CA -0.963 61.550 62.300 0.355 0.000 0.855 85 V CB 1.707 33.767 31.823 0.395 0.000 0.995 85 V HN 0.580 nan 8.190 nan 0.000 0.424 86 L N 6.112 127.495 121.223 0.266 0.000 2.280 86 L HA 0.593 4.920 4.340 -0.022 0.000 0.287 86 L C -1.234 175.658 176.870 0.036 0.000 1.023 86 L CA -0.208 54.708 54.840 0.126 0.000 0.819 86 L CB 1.048 43.172 42.059 0.108 0.000 1.212 86 L HN 0.637 nan 8.230 nan 0.000 0.420 87 Y N 5.937 126.173 120.300 -0.106 0.000 2.328 87 Y HA 0.606 5.139 4.550 -0.027 0.000 0.336 87 Y C -1.305 174.537 175.900 -0.098 0.000 0.960 87 Y CA -0.969 57.045 58.100 -0.142 0.000 1.134 87 Y CB 1.127 39.532 38.460 -0.092 0.000 1.166 87 Y HN 0.431 nan 8.280 nan 0.000 0.464 88 L N 7.711 128.589 121.223 -0.574 0.000 2.289 88 L HA 0.530 4.856 4.340 -0.022 0.000 0.285 88 L C -0.225 176.372 176.870 -0.455 0.000 1.049 88 L CA -0.909 53.725 54.840 -0.343 0.000 0.804 88 L CB 0.778 42.758 42.059 -0.132 0.000 1.195 88 L HN 0.518 nan 8.230 nan 0.000 0.428 89 V N 1.900 121.710 119.914 -0.173 0.000 2.881 89 V HA 0.824 4.931 4.120 -0.022 0.000 0.316 89 V C -0.243 175.962 176.094 0.184 0.000 1.070 89 V CA -0.982 61.320 62.300 0.004 0.000 0.976 89 V CB 2.453 34.220 31.823 -0.093 0.000 1.038 89 V HN 0.896 nan 8.190 nan 0.000 0.446 90 R N 1.808 122.412 120.500 0.175 0.000 2.668 90 R HA 0.360 4.686 4.340 -0.022 0.000 0.272 90 R C -0.755 175.221 176.300 -0.540 0.000 1.019 90 R CA -0.750 55.321 56.100 -0.047 0.000 0.894 90 R CB 1.718 31.897 30.300 -0.202 0.000 1.228 90 R HN 0.956 nan 8.270 nan 0.000 0.460 91 N N 3.533 121.564 118.700 -1.116 0.000 2.365 91 N HA -0.035 4.691 4.740 -0.022 0.000 0.265 91 N C -1.895 173.210 175.510 -0.675 0.000 1.288 91 N CA -0.752 51.481 53.050 -1.362 0.000 0.869 91 N CB 1.229 39.250 38.487 -0.777 0.000 1.071 91 N HN 0.388 nan 8.380 nan 0.000 0.480 92 P HA -0.066 nan 4.420 nan 0.000 0.218 92 P C 1.015 178.162 177.300 -0.255 0.000 1.149 92 P CA 1.213 64.088 63.100 -0.374 0.000 0.817 92 P CB 0.265 31.787 31.700 -0.297 0.000 0.785 93 R N -0.255 120.063 120.500 -0.304 0.000 2.096 93 R HA -0.152 4.175 4.340 -0.022 0.000 0.240 93 R C 1.729 177.823 176.300 -0.343 0.000 1.139 93 R CA 1.761 57.598 56.100 -0.439 0.000 0.952 93 R CB -0.850 29.229 30.300 -0.367 0.000 0.854 93 R HN 0.287 nan 8.270 nan 0.000 0.436 94 D N 0.117 120.333 120.400 -0.306 0.000 2.162 94 D HA -0.069 4.558 4.640 -0.022 0.000 0.203 94 D C 1.993 178.122 176.300 -0.286 0.000 0.967 94 D CA 0.973 54.799 54.000 -0.290 0.000 0.840 94 D CB -0.101 40.515 40.800 -0.305 0.000 0.972 94 D HN 0.202 nan 8.370 nan 0.000 0.482 95 M N 0.600 120.033 119.600 -0.278 0.000 2.080 95 M HA -0.151 4.316 4.480 -0.022 0.000 0.260 95 M C 2.399 178.611 176.300 -0.147 0.000 1.068 95 M CA 1.088 56.285 55.300 -0.171 0.000 1.109 95 M CB -0.264 32.302 32.600 -0.058 0.000 1.342 95 M HN 0.035 nan 8.290 nan 0.000 0.405 96 L N 0.484 121.524 121.223 -0.305 0.000 2.017 96 L HA -0.232 4.094 4.340 -0.022 0.000 0.208 96 L C 2.175 178.911 176.870 -0.223 0.000 1.073 96 L CA 1.510 56.059 54.840 -0.486 0.000 0.745 96 L CB -0.189 41.292 42.059 -0.963 0.000 0.894 96 L HN 0.273 nan 8.230 nan 0.000 0.432 97 L N -0.393 120.695 121.223 -0.225 0.000 2.156 97 L HA -0.136 4.191 4.340 -0.022 0.000 0.208 97 L C 2.810 179.575 176.870 -0.175 0.000 1.095 97 L CA 1.213 55.956 54.840 -0.161 0.000 0.770 97 L CB -0.477 41.511 42.059 -0.120 0.000 0.914 97 L HN 0.471 nan 8.230 nan 0.000 0.439 98 S N -1.061 114.532 115.700 -0.179 0.000 2.377 98 S HA -0.138 4.318 4.470 -0.022 0.000 0.223 98 S C 2.130 176.639 174.600 -0.152 0.000 1.030 98 S CA 0.827 58.926 58.200 -0.167 0.000 0.970 98 S CB -0.506 62.588 63.200 -0.177 0.000 0.830 98 S HN 0.480 nan 8.310 nan 0.000 0.473 99 S N 1.546 117.177 115.700 -0.114 0.000 2.447 99 S HA 0.031 4.488 4.470 -0.022 0.000 0.233 99 S C 1.887 176.346 174.600 -0.236 0.000 1.006 99 S CA 0.843 59.000 58.200 -0.072 0.000 0.957 99 S CB -0.725 62.530 63.200 0.091 0.000 0.773 99 S HN 0.483 nan 8.310 nan 0.000 0.507 100 M N 1.617 120.936 119.600 -0.467 0.000 2.082 100 M HA -0.137 4.330 4.480 -0.022 0.000 0.258 100 M C 2.624 178.591 176.300 -0.555 0.000 1.069 100 M CA 1.727 56.438 55.300 -0.983 0.000 1.102 100 M CB -0.224 31.979 32.600 -0.662 0.000 1.336 100 M HN 0.327 nan 8.290 nan 0.000 0.404 101 R N -0.542 119.772 120.500 -0.311 0.000 2.159 101 R HA -0.139 4.188 4.340 -0.022 0.000 0.237 101 R C 1.605 177.814 176.300 -0.152 0.000 1.131 101 R CA 1.769 57.752 56.100 -0.196 0.000 0.982 101 R CB -0.151 30.062 30.300 -0.145 0.000 0.868 101 R HN 0.339 nan 8.270 nan 0.000 0.453 102 M N -0.754 118.756 119.600 -0.149 0.000 2.630 102 M HA 0.110 4.577 4.480 -0.022 0.000 0.254 102 M C 1.866 178.128 176.300 -0.064 0.000 1.092 102 M CA 1.106 56.355 55.300 -0.085 0.000 1.087 102 M CB -0.216 32.348 32.600 -0.061 0.000 1.453 102 M HN 0.426 nan 8.290 nan 0.000 0.509 103 A N -1.374 121.383 122.820 -0.106 0.000 2.460 103 A HA 0.476 4.783 4.320 -0.022 0.000 0.258 103 A C 1.144 178.707 177.584 -0.035 0.000 1.300 103 A CA 0.302 52.322 52.037 -0.028 0.000 0.913 103 A CB -0.282 18.749 19.000 0.052 0.000 1.031 103 A HN 0.549 nan 8.150 nan 0.000 0.512 104 S N -1.061 114.603 115.700 -0.061 0.000 3.698 104 S HA -0.159 4.298 4.470 -0.022 0.000 0.338 104 S C -0.055 174.513 174.600 -0.052 0.000 1.089 104 S CA 1.038 59.210 58.200 -0.045 0.000 0.991 104 S CB -1.981 61.210 63.200 -0.015 0.000 0.909 104 S HN 0.603 nan 8.310 nan 0.000 0.485 105 I N 1.716 122.225 120.570 -0.100 0.000 2.354 105 I HA 0.312 4.469 4.170 -0.022 0.000 0.286 105 I C 0.552 176.606 176.117 -0.105 0.000 1.007 105 I CA -0.098 61.143 61.300 -0.099 0.000 1.167 105 I CB 1.656 39.568 38.000 -0.147 0.000 1.320 105 I HN 0.262 nan 8.210 nan 0.000 0.458 106 S N 5.360 121.021 115.700 -0.065 0.000 2.592 106 S HA 0.191 4.648 4.470 -0.022 0.000 0.271 106 S C 1.415 175.990 174.600 -0.041 0.000 1.326 106 S CA -0.250 57.915 58.200 -0.058 0.000 1.024 106 S CB 0.970 64.145 63.200 -0.042 0.000 0.921 106 S HN 0.721 nan 8.310 nan 0.000 0.527 107 R N 1.219 121.693 120.500 -0.043 0.000 2.127 107 R HA -0.121 4.206 4.340 -0.022 0.000 0.238 107 R C 0.769 177.103 176.300 0.055 0.000 1.134 107 R CA 2.048 58.147 56.100 -0.002 0.000 0.975 107 R CB -0.346 29.914 30.300 -0.067 0.000 0.865 107 R HN 0.854 nan 8.270 nan 0.000 0.447 108 D N -0.842 119.565 120.400 0.012 0.000 2.325 108 D HA -0.065 4.561 4.640 -0.022 0.000 0.225 108 D C -0.387 175.931 176.300 0.030 0.000 1.096 108 D CA -0.004 54.014 54.000 0.030 0.000 0.844 108 D CB -0.011 40.786 40.800 -0.005 0.000 0.925 108 D HN -0.031 nan 8.370 nan 0.000 0.513 109 D N 0.864 121.278 120.400 0.024 0.000 2.524 109 D HA 0.064 4.691 4.640 -0.022 0.000 0.222 109 D C 1.181 177.494 176.300 0.023 0.000 1.142 109 D CA -0.368 53.642 54.000 0.016 0.000 0.973 109 D CB 1.125 41.926 40.800 0.002 0.000 1.025 109 D HN -0.145 nan 8.370 nan 0.000 0.519 110 V N 2.574 122.503 119.914 0.026 0.000 2.358 110 V HA -0.187 3.920 4.120 -0.022 0.000 0.246 110 V C 2.453 178.543 176.094 -0.006 0.000 1.047 110 V CA 1.319 63.626 62.300 0.012 0.000 1.035 110 V CB -0.338 31.493 31.823 0.013 0.000 0.658 110 V HN 0.385 nan 8.190 nan 0.000 0.452 111 E N -0.254 119.947 120.200 0.001 0.000 2.058 111 E HA -0.249 4.088 4.350 -0.022 0.000 0.194 111 E C 2.262 178.870 176.600 0.014 0.000 0.997 111 E CA 1.504 57.905 56.400 0.001 0.000 0.801 111 E CB -0.351 29.352 29.700 0.004 0.000 0.746 111 E HN 0.690 nan 8.360 nan 0.000 0.450 112 K N 0.180 120.594 120.400 0.025 0.000 2.097 112 K HA -0.023 4.284 4.320 -0.022 0.000 0.205 112 K C 2.629 179.274 176.600 0.075 0.000 1.050 112 K CA 1.316 57.633 56.287 0.050 0.000 0.938 112 K CB -0.198 32.328 32.500 0.043 0.000 0.718 112 K HN 0.077 nan 8.250 nan 0.000 0.442 113 S N 0.964 116.687 115.700 0.039 0.000 2.368 113 S HA -0.119 4.338 4.470 -0.022 0.000 0.225 113 S C 1.843 176.473 174.600 0.049 0.000 1.030 113 S CA 1.126 59.349 58.200 0.038 0.000 0.999 113 S CB -0.149 63.048 63.200 -0.005 0.000 0.844 113 S HN 0.284 nan 8.310 nan 0.000 0.459 114 R N 1.056 121.553 120.500 -0.005 0.000 2.091 114 R HA -0.108 4.218 4.340 -0.022 0.000 0.238 114 R C 1.812 178.113 176.300 0.002 0.000 1.136 114 R CA 1.648 57.730 56.100 -0.031 0.000 0.959 114 R CB -0.419 29.852 30.300 -0.049 0.000 0.856 114 R HN 0.361 nan 8.270 nan 0.000 0.437 115 D N -0.039 120.379 120.400 0.029 0.000 2.117 115 D HA -0.168 4.459 4.640 -0.022 0.000 0.198 115 D C 1.587 177.899 176.300 0.021 0.000 0.982 115 D CA 0.977 54.981 54.000 0.007 0.000 0.828 115 D CB -0.298 40.517 40.800 0.024 0.000 0.967 115 D HN 0.099 nan 8.370 nan 0.000 0.464 116 F N 1.712 121.665 119.950 0.005 0.000 2.102 116 F HA -0.178 4.335 4.527 -0.023 0.000 0.298 116 F C 2.273 178.137 175.800 0.107 0.000 1.105 116 F CA 1.711 59.775 58.000 0.107 0.000 1.239 116 F CB -0.128 38.964 39.000 0.153 0.000 0.991 116 F HN -0.062 nan 8.300 nan 0.000 0.474 117 A N -0.094 122.860 122.820 0.223 0.000 1.930 117 A HA -0.168 4.139 4.320 -0.022 0.000 0.217 117 A C 2.259 179.871 177.584 0.047 0.000 1.175 117 A CA 1.751 53.855 52.037 0.110 0.000 0.627 117 A CB -1.049 17.956 19.000 0.008 0.000 0.815 117 A HN 0.325 nan 8.150 nan 0.000 0.443 118 R N 0.105 120.584 120.500 -0.035 0.000 2.081 118 R HA -0.085 4.242 4.340 -0.022 0.000 0.235 118 R C 2.184 178.378 176.300 -0.177 0.000 1.131 118 R CA 2.109 58.157 56.100 -0.086 0.000 0.960 118 R CB -0.931 29.308 30.300 -0.101 0.000 0.856 118 R HN 0.749 nan 8.270 nan 0.000 0.436 119 K N -1.045 119.141 120.400 -0.356 0.000 2.097 119 K HA -0.037 4.269 4.320 -0.022 0.000 0.205 119 K C 2.012 178.288 176.600 -0.540 0.000 1.050 119 K CA 1.790 57.640 56.287 -0.729 0.000 0.938 119 K CB -0.347 31.238 32.500 -1.525 0.000 0.718 119 K HN 0.395 nan 8.250 nan 0.000 0.442 120 F N 1.420 121.185 119.950 -0.308 0.000 2.113 120 F HA -0.143 4.370 4.527 -0.024 0.000 0.297 120 F C 1.860 177.680 175.800 0.034 0.000 1.103 120 F CA 1.260 59.296 58.000 0.061 0.000 1.248 120 F CB 0.010 39.066 39.000 0.094 0.000 0.999 120 F HN -0.122 nan 8.300 nan 0.000 0.475 121 I N 0.198 120.928 120.570 0.266 0.000 2.252 121 I HA -0.275 3.881 4.170 -0.022 0.000 0.245 121 I C 2.622 178.688 176.117 -0.085 0.000 1.102 121 I CA 1.173 62.529 61.300 0.093 0.000 1.385 121 I CB -0.720 37.328 38.000 0.081 0.000 1.064 121 I HN 0.240 nan 8.210 nan 0.000 0.414 122 A N 0.407 123.165 122.820 -0.105 0.000 1.969 122 A HA -0.127 4.179 4.320 -0.022 0.000 0.218 122 A C 1.895 179.416 177.584 -0.106 0.000 1.169 122 A CA 1.452 53.414 52.037 -0.124 0.000 0.635 122 A CB -0.423 18.485 19.000 -0.154 0.000 0.810 122 A HN 0.442 nan 8.150 nan 0.000 0.445 123 N N -0.431 118.207 118.700 -0.104 0.000 2.280 123 N HA 0.054 4.780 4.740 -0.022 0.000 0.192 123 N C -0.636 174.887 175.510 0.021 0.000 1.109 123 N CA 0.446 53.493 53.050 -0.005 0.000 0.855 123 N CB 0.202 38.762 38.487 0.121 0.000 0.974 123 N HN 0.532 nan 8.380 nan 0.000 0.482 124 E N -0.092 120.065 120.200 -0.072 0.000 2.476 124 E HA -0.198 4.139 4.350 -0.022 0.000 0.251 124 E C 0.496 177.125 176.600 0.048 0.000 1.130 124 E CA 0.356 56.754 56.400 -0.004 0.000 0.736 124 E CB -1.324 28.496 29.700 0.201 0.000 1.298 124 E HN 0.613 nan 8.360 nan 0.000 0.400 125 G N -1.081 107.472 108.800 -0.412 0.000 2.332 125 G HA2 0.110 4.056 3.960 -0.022 0.000 0.265 125 G HA3 0.110 4.056 3.960 -0.022 0.000 0.265 125 G C -0.282 174.529 174.900 -0.149 0.000 1.329 125 G CA -0.476 44.332 45.100 -0.487 0.000 0.949 125 G HN 0.068 nan 8.290 nan 0.000 0.476 126 L N 1.423 122.702 121.223 0.095 0.000 2.728 126 L HA 0.338 4.665 4.340 -0.022 0.000 0.238 126 L C 2.361 178.933 176.870 -0.496 0.000 1.143 126 L CA 0.719 55.400 54.840 -0.266 0.000 0.937 126 L CB 0.640 42.567 42.059 -0.220 0.000 1.225 126 L HN 0.704 nan 8.230 nan 0.000 0.507 127 G N -0.089 108.647 108.800 -0.105 0.000 2.882 127 G HA2 -0.154 3.793 3.960 -0.022 0.000 0.206 127 G HA3 -0.154 3.793 3.960 -0.022 0.000 0.206 127 G C 1.039 175.930 174.900 -0.016 0.000 1.155 127 G CA -0.067 45.005 45.100 -0.048 0.000 0.800 127 G HN 0.569 nan 8.290 nan 0.000 0.524 128 W N -0.157 121.139 121.300 -0.008 0.000 2.601 128 W HA 0.219 4.866 4.660 -0.022 0.000 0.292 128 W C 0.786 177.301 176.519 -0.006 0.000 1.153 128 W CA -0.224 57.113 57.345 -0.014 0.000 1.448 128 W CB -1.083 28.354 29.460 -0.040 0.000 1.113 128 W HN 0.028 nan 8.180 nan 0.000 0.548 136 G N -0.020 108.720 108.800 -0.100 0.000 2.550 136 G HA2 -0.143 3.804 3.960 -0.022 0.000 0.277 136 G HA3 -0.143 3.804 3.960 -0.022 0.000 0.277 136 G C 1.543 176.423 174.900 -0.034 0.000 1.190 136 G CA 2.112 47.161 45.100 -0.085 0.000 0.971 136 G HN 1.626 nan 8.290 nan 0.000 0.559 137 V N -0.464 119.452 119.914 0.004 0.000 3.078 137 V HA 0.317 4.424 4.120 -0.022 0.000 0.265 137 V C 2.597 178.715 176.094 0.039 0.000 1.122 137 V CA 2.502 64.821 62.300 0.031 0.000 1.141 137 V CB -0.927 30.917 31.823 0.034 0.000 0.735 137 V HN 1.931 nan 8.190 nan 0.000 0.498 138 G N 0.034 108.854 108.800 0.034 0.000 2.484 138 G HA2 -0.060 3.887 3.960 -0.022 0.000 0.218 138 G HA3 -0.060 3.887 3.960 -0.022 0.000 0.218 138 G C 1.282 176.233 174.900 0.086 0.000 1.130 138 G CA 0.731 45.861 45.100 0.050 0.000 0.784 138 G HN 0.461 nan 8.290 nan 0.000 0.543 139 L N 0.552 121.825 121.223 0.082 0.000 2.131 139 L HA 0.296 4.623 4.340 -0.022 0.000 0.206 139 L C 1.859 178.873 176.870 0.240 0.000 1.087 139 L CA 1.104 56.030 54.840 0.142 0.000 0.767 139 L CB -1.065 40.994 42.059 0.000 0.000 0.917 139 L HN 0.424 nan 8.230 nan 0.000 0.441 140 G N -0.983 107.917 108.800 0.167 0.000 2.877 140 G HA2 -0.243 3.704 3.960 -0.022 0.000 0.279 140 G HA3 -0.243 3.704 3.960 -0.022 0.000 0.279 140 G C 0.165 175.227 174.900 0.271 0.000 1.431 140 G CA -0.050 45.156 45.100 0.175 0.000 0.883 140 G HN 0.643 nan 8.290 nan 0.000 0.547 141 S N -1.018 114.810 115.700 0.214 0.000 2.587 141 S HA 0.229 4.686 4.470 -0.022 0.000 0.260 141 S C 1.117 175.823 174.600 0.177 0.000 1.353 141 S CA 0.954 59.297 58.200 0.239 0.000 0.995 141 S CB 0.848 64.162 63.200 0.189 0.000 0.912 141 S HN 1.672 nan 8.310 nan 0.000 0.568 142 W N 2.114 123.303 121.300 -0.185 0.000 2.333 142 W HA 0.047 4.691 4.660 -0.026 0.000 0.316 142 W C -1.546 174.835 176.519 -0.231 0.000 1.215 142 W CA 1.544 58.542 57.345 -0.578 0.000 1.278 142 W CB -1.738 27.402 29.460 -0.533 0.000 1.154 142 W HN 0.603 nan 8.180 nan 0.000 0.486 143 P HA -0.202 nan 4.420 nan 0.000 0.215 143 P C 1.105 178.349 177.300 -0.092 0.000 1.153 143 P CA 2.598 65.628 63.100 -0.118 0.000 0.853 143 P CB -0.180 31.625 31.700 0.175 0.000 0.788 144 E N -0.865 119.326 120.200 -0.016 0.000 2.072 144 E HA -0.172 4.164 4.350 -0.022 0.000 0.191 144 E C 2.098 178.670 176.600 -0.048 0.000 0.985 144 E CA 0.702 57.096 56.400 -0.009 0.000 0.801 144 E CB -0.577 29.148 29.700 0.041 0.000 0.750 144 E HN 0.250 nan 8.360 nan 0.000 0.452 145 N N 0.965 119.662 118.700 -0.005 0.000 2.084 145 N HA -0.144 4.582 4.740 -0.022 0.000 0.190 145 N C 1.962 177.449 175.510 -0.038 0.000 1.030 145 N CA 1.152 54.276 53.050 0.123 0.000 0.849 145 N CB 0.067 38.780 38.487 0.376 0.000 1.012 145 N HN -0.006 nan 8.380 nan 0.000 0.423 146 V N 1.738 121.443 119.914 -0.349 0.000 2.255 146 V HA -0.221 3.885 4.120 -0.022 0.000 0.247 146 V C 2.746 178.479 176.094 -0.602 0.000 1.051 146 V CA 1.991 63.882 62.300 -0.682 0.000 1.018 146 V CB -0.644 30.473 31.823 -1.177 0.000 0.641 146 V HN 0.383 nan 8.190 nan 0.000 0.445 147 R N 0.684 120.932 120.500 -0.420 0.000 2.081 147 R HA -0.178 4.149 4.340 -0.022 0.000 0.235 147 R C 2.608 178.795 176.300 -0.187 0.000 1.131 147 R CA 1.908 57.896 56.100 -0.188 0.000 0.960 147 R CB -0.415 29.881 30.300 -0.007 0.000 0.856 147 R HN 0.678 nan 8.270 nan 0.000 0.436 148 S N -0.797 114.772 115.700 -0.218 0.000 2.383 148 S HA -0.168 4.289 4.470 -0.022 0.000 0.229 148 S C 1.689 176.053 174.600 -0.393 0.000 1.030 148 S CA 1.088 59.102 58.200 -0.309 0.000 1.002 148 S CB -0.596 62.391 63.200 -0.356 0.000 0.829 148 S HN 0.600 nan 8.310 nan 0.000 0.467 149 W N 2.079 123.199 121.300 -0.299 0.000 2.737 149 W HA 0.185 4.833 4.660 -0.020 0.000 0.262 149 W C 2.503 178.879 176.519 -0.238 0.000 1.282 149 W CA 0.810 57.987 57.345 -0.279 0.000 1.386 149 W CB -0.073 29.084 29.460 -0.506 0.000 1.099 149 W HN 0.558 nan 8.180 nan 0.000 0.621 150 T N -3.495 110.995 114.554 -0.107 0.000 3.044 150 T HA 0.166 4.503 4.350 -0.022 0.000 0.260 150 T C 0.105 174.799 174.700 -0.010 0.000 1.019 150 T CA -0.228 61.845 62.100 -0.045 0.000 0.921 150 T CB 0.278 69.090 68.868 -0.092 0.000 1.053 150 T HN 0.002 nan 8.240 nan 0.000 0.533 151 E N 0.561 120.738 120.200 -0.039 0.000 2.272 151 E HA 0.490 4.827 4.350 -0.022 0.000 0.269 151 E C -0.588 175.979 176.600 -0.054 0.000 0.877 151 E CA -0.578 55.806 56.400 -0.026 0.000 0.755 151 E CB 1.400 31.090 29.700 -0.017 0.000 1.192 151 E HN 0.103 nan 8.360 nan 0.000 0.422 152 S N 1.489 117.166 115.700 -0.038 0.000 3.561 152 S HA -0.181 4.276 4.470 -0.022 0.000 0.318 152 S C 0.922 175.475 174.600 -0.079 0.000 1.181 152 S CA 0.904 59.067 58.200 -0.062 0.000 0.916 152 S CB -1.485 61.660 63.200 -0.092 0.000 0.966 152 S HN 0.587 nan 8.310 nan 0.000 0.550 153 S N 1.103 116.795 115.700 -0.014 0.000 2.402 153 S HA -0.120 4.337 4.470 -0.022 0.000 0.229 153 S C 2.137 176.775 174.600 0.063 0.000 1.021 153 S CA 1.174 59.407 58.200 0.055 0.000 0.974 153 S CB -0.272 63.045 63.200 0.194 0.000 0.800 153 S HN 1.016 nan 8.310 nan 0.000 0.484 154 S N 2.108 117.836 115.700 0.047 0.000 2.419 154 S HA -0.150 4.306 4.470 -0.022 0.000 0.235 154 S C 1.154 175.761 174.600 0.012 0.000 1.019 154 S CA 1.214 59.441 58.200 0.046 0.000 0.982 154 S CB -0.316 62.904 63.200 0.034 0.000 0.789 154 S HN 0.493 nan 8.310 nan 0.000 0.490 155 D N 1.041 121.419 120.400 -0.038 0.000 2.369 155 D HA 0.063 4.690 4.640 -0.022 0.000 0.231 155 D C 2.179 178.397 176.300 -0.136 0.000 0.967 155 D CA 0.470 54.428 54.000 -0.071 0.000 0.905 155 D CB -0.189 40.562 40.800 -0.083 0.000 1.044 155 D HN 0.377 nan 8.370 nan 0.000 0.487 156 R N -0.015 120.332 120.500 -0.255 0.000 2.075 156 R HA -0.057 4.270 4.340 -0.022 0.000 0.232 156 R C 0.122 176.062 176.300 -0.601 0.000 1.126 156 R CA 0.996 56.777 56.100 -0.531 0.000 0.963 156 R CB 0.114 29.927 30.300 -0.811 0.000 0.858 156 R HN -0.013 nan 8.270 nan 0.000 0.435 157 F N 0.788 120.752 119.950 0.023 0.000 2.531 157 F HA 0.384 4.898 4.527 -0.021 0.000 0.333 157 F C -1.787 174.057 175.800 0.074 0.000 1.292 157 F CA -2.915 55.133 58.000 0.080 0.000 1.184 157 F CB 1.674 40.759 39.000 0.141 0.000 1.426 157 F HN -0.032 nan 8.300 nan 0.000 0.559 158 P HA -0.193 nan 4.420 nan 0.000 0.217 158 P C 0.738 178.112 177.300 0.124 0.000 1.148 158 P CA 1.519 64.686 63.100 0.111 0.000 0.834 158 P CB 0.392 32.134 31.700 0.071 0.000 0.783 159 N N -0.738 118.051 118.700 0.149 0.000 2.336 159 N HA 0.144 4.871 4.740 -0.022 0.000 0.189 159 N C 0.708 176.286 175.510 0.113 0.000 1.113 159 N CA 0.163 53.281 53.050 0.112 0.000 0.858 159 N CB 0.152 38.698 38.487 0.098 0.000 0.970 159 N HN 0.145 nan 8.380 nan 0.000 0.471 160 A N 0.311 123.230 122.820 0.164 0.000 2.311 160 A HA 0.493 4.800 4.320 -0.022 0.000 0.334 160 A C -0.512 177.169 177.584 0.162 0.000 1.139 160 A CA -0.647 51.482 52.037 0.153 0.000 0.830 160 A CB 1.161 20.281 19.000 0.200 0.000 1.234 160 A HN -0.047 nan 8.150 nan 0.000 0.483 161 D N 0.461 120.950 120.400 0.150 0.000 2.163 161 D HA 0.498 5.125 4.640 -0.022 0.000 0.248 161 D C -0.833 175.713 176.300 0.411 0.000 1.035 161 D CA -0.027 54.119 54.000 0.243 0.000 0.872 161 D CB 1.934 42.872 40.800 0.230 0.000 1.183 161 D HN 0.148 nan 8.370 nan 0.000 0.445 162 V N 2.198 122.330 119.914 0.364 0.000 2.540 162 V HA 0.412 4.519 4.120 -0.022 0.000 0.302 162 V C -0.545 175.570 176.094 0.035 0.000 1.035 162 V CA -0.826 61.650 62.300 0.294 0.000 0.873 162 V CB 1.932 33.888 31.823 0.221 0.000 0.992 162 V HN 0.322 nan 8.190 nan 0.000 0.428 163 L N 4.399 125.460 121.223 -0.270 0.000 2.410 163 L HA 0.776 5.103 4.340 -0.022 0.000 0.270 163 L C -0.173 176.560 176.870 -0.230 0.000 0.983 163 L CA 0.363 54.882 54.840 -0.535 0.000 0.822 163 L CB 2.403 43.595 42.059 -1.445 0.000 1.285 163 L HN 0.687 nan 8.230 nan 0.000 0.409 164 T N 6.159 120.660 114.554 -0.090 0.000 2.794 164 T HA 0.634 4.970 4.350 -0.022 0.000 0.280 164 T C -0.553 174.134 174.700 -0.021 0.000 0.987 164 T CA -0.256 61.860 62.100 0.027 0.000 0.993 164 T CB 1.058 70.018 68.868 0.154 0.000 0.939 164 T HN 0.694 nan 8.240 nan 0.000 0.449 165 M N 2.546 122.121 119.600 -0.041 0.000 2.457 165 M HA 0.514 4.981 4.480 -0.022 0.000 0.300 165 M C -1.097 175.202 176.300 -0.001 0.000 1.141 165 M CA -0.825 54.457 55.300 -0.030 0.000 0.901 165 M CB 2.062 34.621 32.600 -0.067 0.000 1.687 165 M HN 0.473 nan 8.290 nan 0.000 0.449 166 R N 2.310 122.847 120.500 0.061 0.000 2.340 166 R HA 0.119 4.445 4.340 -0.022 0.000 0.300 166 R C 0.334 176.772 176.300 0.231 0.000 1.069 166 R CA -0.157 56.043 56.100 0.167 0.000 0.984 166 R CB 0.482 30.913 30.300 0.219 0.000 1.003 166 R HN 0.732 nan 8.270 nan 0.000 0.459 167 Y N 2.955 123.361 120.300 0.177 0.000 2.139 167 Y HA -0.342 4.196 4.550 -0.019 0.000 0.282 167 Y C 1.228 177.332 175.900 0.341 0.000 1.179 167 Y CA 2.026 60.296 58.100 0.284 0.000 1.161 167 Y CB 0.244 38.874 38.460 0.283 0.000 0.970 167 Y HN 0.626 nan 8.280 nan 0.000 0.511 168 E N 0.228 120.734 120.200 0.509 0.000 2.150 168 E HA -0.168 4.168 4.350 -0.022 0.000 0.193 168 E C 1.705 178.390 176.600 0.141 0.000 0.985 168 E CA 1.447 58.051 56.400 0.340 0.000 0.814 168 E CB -0.213 29.697 29.700 0.350 0.000 0.752 168 E HN 0.552 nan 8.360 nan 0.000 0.466 169 D N -0.245 120.239 120.400 0.139 0.000 2.183 169 D HA -0.082 4.545 4.640 -0.022 0.000 0.203 169 D C 1.791 178.117 176.300 0.044 0.000 0.969 169 D CA 0.421 54.465 54.000 0.073 0.000 0.842 169 D CB -0.042 40.798 40.800 0.067 0.000 0.957 169 D HN 0.100 nan 8.370 nan 0.000 0.484 170 L N 0.978 122.219 121.223 0.030 0.000 2.072 170 L HA -0.045 4.282 4.340 -0.022 0.000 0.205 170 L C 1.858 178.797 176.870 0.116 0.000 1.079 170 L CA 1.565 56.379 54.840 -0.044 0.000 0.752 170 L CB -0.225 41.661 42.059 -0.288 0.000 0.906 170 L HN -0.251 nan 8.230 nan 0.000 0.436 171 K N -0.193 120.354 120.400 0.245 0.000 2.097 171 K HA -0.045 4.262 4.320 -0.022 0.000 0.206 171 K C 1.924 178.595 176.600 0.119 0.000 1.049 171 K CA 1.234 57.686 56.287 0.275 0.000 0.933 171 K CB -0.694 31.839 32.500 0.055 0.000 0.717 171 K HN 0.537 nan 8.250 nan 0.000 0.442 172 G N 0.523 109.352 108.800 0.050 0.000 2.396 172 G HA2 -0.114 3.833 3.960 -0.022 0.000 0.214 172 G HA3 -0.114 3.833 3.960 -0.022 0.000 0.214 172 G C 0.357 175.275 174.900 0.030 0.000 1.166 172 G CA 0.434 45.538 45.100 0.007 0.000 0.793 172 G HN 0.233 nan 8.290 nan 0.000 0.533 173 D N -0.255 120.170 120.400 0.042 0.000 2.621 173 D HA 0.194 4.821 4.640 -0.022 0.000 0.274 173 D C -2.043 174.284 176.300 0.046 0.000 1.215 173 D CA -1.016 53.007 54.000 0.039 0.000 0.810 173 D CB 1.982 42.798 40.800 0.027 0.000 1.248 173 D HN 0.041 nan 8.370 nan 0.000 0.517 174 P HA -0.146 nan 4.420 nan 0.000 0.215 174 P C 1.841 179.186 177.300 0.075 0.000 1.153 174 P CA 0.577 63.713 63.100 0.059 0.000 0.853 174 P CB 0.588 32.339 31.700 0.085 0.000 0.788 175 V N 0.242 120.197 119.914 0.069 0.000 2.295 175 V HA -0.252 3.855 4.120 -0.022 0.000 0.246 175 V C 2.511 178.651 176.094 0.077 0.000 1.049 175 V CA 2.396 64.745 62.300 0.081 0.000 1.024 175 V CB -1.781 30.079 31.823 0.061 0.000 0.648 175 V HN 0.106 nan 8.190 nan 0.000 0.447 176 A N -0.384 122.466 122.820 0.051 0.000 1.897 176 A HA -0.126 4.181 4.320 -0.022 0.000 0.215 176 A C 2.350 179.945 177.584 0.019 0.000 1.181 176 A CA 1.232 53.288 52.037 0.032 0.000 0.620 176 A CB -0.360 18.653 19.000 0.023 0.000 0.821 176 A HN 0.380 nan 8.150 nan 0.000 0.443 177 R N -1.518 118.995 120.500 0.022 0.000 2.062 177 R HA 0.040 4.367 4.340 -0.022 0.000 0.226 177 R C 1.848 178.139 176.300 -0.016 0.000 1.125 177 R CA 1.101 57.197 56.100 -0.007 0.000 0.966 177 R CB -1.368 28.921 30.300 -0.017 0.000 0.861 177 R HN 0.579 nan 8.270 nan 0.000 0.433 178 F N 2.237 122.107 119.950 -0.133 0.000 2.216 178 F HA -0.197 4.324 4.527 -0.009 0.000 0.300 178 F C 2.276 177.988 175.800 -0.147 0.000 1.085 178 F CA 1.600 59.498 58.000 -0.169 0.000 1.326 178 F CB -0.166 38.731 39.000 -0.171 0.000 1.027 178 F HN 0.071 nan 8.300 nan 0.000 0.497 179 S N -0.639 115.025 115.700 -0.059 0.000 2.406 179 S HA -0.160 4.297 4.470 -0.022 0.000 0.228 179 S C 1.750 176.251 174.600 -0.164 0.000 1.020 179 S CA 1.079 59.202 58.200 -0.129 0.000 0.965 179 S CB -0.681 62.515 63.200 -0.007 0.000 0.798 179 S HN 0.580 nan 8.310 nan 0.000 0.488 180 E N 1.405 121.534 120.200 -0.119 0.000 2.077 180 E HA -0.041 4.296 4.350 -0.022 0.000 0.193 180 E C 1.982 178.506 176.600 -0.127 0.000 0.989 180 E CA 1.374 57.717 56.400 -0.094 0.000 0.800 180 E CB -0.442 29.215 29.700 -0.072 0.000 0.746 180 E HN 0.537 nan 8.360 nan 0.000 0.452 181 I N 0.740 121.169 120.570 -0.235 0.000 2.163 181 I HA -0.282 3.875 4.170 -0.022 0.000 0.243 181 I C 2.320 178.247 176.117 -0.316 0.000 1.085 181 I CA 1.012 62.148 61.300 -0.273 0.000 1.347 181 I CB -0.179 37.561 38.000 -0.433 0.000 1.044 181 I HN 0.013 nan 8.210 nan 0.000 0.408 182 V N 0.203 119.775 119.914 -0.571 0.000 2.379 182 V HA -0.254 3.853 4.120 -0.022 0.000 0.245 182 V C 2.576 178.492 176.094 -0.297 0.000 1.044 182 V CA 1.975 63.925 62.300 -0.584 0.000 1.036 182 V CB -0.568 30.708 31.823 -0.911 0.000 0.664 182 V HN 0.439 nan 8.190 nan 0.000 0.453 183 E N 0.005 120.087 120.200 -0.195 0.000 2.049 183 E HA -0.307 4.030 4.350 -0.022 0.000 0.198 183 E C 2.001 178.573 176.600 -0.047 0.000 1.007 183 E CA 1.976 58.322 56.400 -0.089 0.000 0.809 183 E CB -0.608 29.065 29.700 -0.044 0.000 0.749 183 E HN 0.694 nan 8.360 nan 0.000 0.450 184 F N 0.929 120.790 119.950 -0.148 0.000 2.095 184 F HA -0.081 4.431 4.527 -0.024 0.000 0.298 184 F C 2.154 177.885 175.800 -0.114 0.000 1.104 184 F CA 2.039 59.971 58.000 -0.112 0.000 1.232 184 F CB -0.476 38.458 39.000 -0.109 0.000 0.987 184 F HN 0.164 nan 8.300 nan 0.000 0.475 185 L N -0.099 120.934 121.223 -0.316 0.000 2.191 185 L HA -0.170 4.156 4.340 -0.022 0.000 0.212 185 L C 0.544 177.211 176.870 -0.339 0.000 1.103 185 L CA 1.428 56.022 54.840 -0.410 0.000 0.769 185 L CB -0.823 41.092 42.059 -0.240 0.000 0.908 185 L HN 0.234 nan 8.230 nan 0.000 0.438 186 D N -0.244 120.009 120.400 -0.246 0.000 2.760 186 D HA -0.194 4.432 4.640 -0.022 0.000 0.244 186 D C 0.493 176.713 176.300 -0.133 0.000 1.123 186 D CA 0.335 54.231 54.000 -0.173 0.000 0.719 186 D CB -1.091 39.593 40.800 -0.195 0.000 1.045 186 D HN 0.211 nan 8.370 nan 0.000 0.426 187 L N 0.152 121.314 121.223 -0.102 0.000 2.627 187 L HA 0.340 4.667 4.340 -0.022 0.000 0.233 187 L C 1.506 178.359 176.870 -0.029 0.000 1.144 187 L CA 0.540 55.342 54.840 -0.062 0.000 0.892 187 L CB -0.401 41.645 42.059 -0.021 0.000 1.039 187 L HN 0.562 nan 8.230 nan 0.000 0.442 188 G N -0.782 108.000 108.800 -0.030 0.000 3.233 188 G HA2 0.318 4.265 3.960 -0.022 0.000 0.686 188 G HA3 0.318 4.265 3.960 -0.022 0.000 0.686 188 G C 0.005 174.904 174.900 -0.001 0.000 1.153 188 G CA -0.688 44.401 45.100 -0.020 0.000 0.853 188 G HN 0.570 nan 8.290 nan 0.000 0.582 189 G N 2.116 110.913 108.800 -0.006 0.000 2.855 189 G HA2 0.265 4.212 3.960 -0.022 0.000 0.352 189 G HA3 0.265 4.212 3.960 -0.022 0.000 0.352 189 G C -1.563 173.346 174.900 0.015 0.000 1.415 189 G CA 0.130 45.232 45.100 0.002 0.000 0.871 189 G HN 1.561 nan 8.290 nan 0.000 0.543 190 P HA 0.442 nan 4.420 nan 0.000 0.276 190 P C 0.372 177.709 177.300 0.062 0.000 1.230 190 P CA -0.149 62.968 63.100 0.028 0.000 0.776 190 P CB 1.176 32.888 31.700 0.020 0.000 0.888 191 V N 0.571 120.532 119.914 0.078 0.000 2.427 191 V HA 0.305 4.411 4.120 -0.022 0.000 0.268 191 V C -0.050 176.123 176.094 0.131 0.000 1.046 191 V CA -0.671 61.724 62.300 0.158 0.000 0.970 191 V CB 0.350 32.228 31.823 0.091 0.000 1.001 191 V HN 0.577 nan 8.190 nan 0.000 0.476 192 D N 4.320 124.805 120.400 0.142 0.000 2.175 192 D HA 0.144 4.771 4.640 -0.022 0.000 0.248 192 D C 0.803 177.175 176.300 0.120 0.000 1.047 192 D CA -0.855 53.197 54.000 0.087 0.000 0.883 192 D CB 2.147 42.965 40.800 0.031 0.000 1.180 192 D HN 0.435 nan 8.370 nan 0.000 0.438 193 I N 1.672 122.296 120.570 0.088 0.000 2.423 193 I HA -0.248 3.909 4.170 -0.022 0.000 0.254 193 I C 1.996 178.167 176.117 0.090 0.000 1.151 193 I CA 1.553 62.909 61.300 0.093 0.000 1.421 193 I CB -0.397 37.640 38.000 0.062 0.000 1.079 193 I HN 0.555 nan 8.210 nan 0.000 0.431 194 E N -0.041 120.196 120.200 0.060 0.000 2.107 194 E HA -0.189 4.148 4.350 -0.022 0.000 0.191 194 E C 1.742 178.367 176.600 0.041 0.000 0.982 194 E CA 1.534 57.957 56.400 0.038 0.000 0.809 194 E CB -0.443 29.263 29.700 0.010 0.000 0.756 194 E HN 0.656 nan 8.360 nan 0.000 0.459 195 D N -0.043 120.378 120.400 0.036 0.000 2.234 195 D HA 0.003 4.630 4.640 -0.022 0.000 0.205 195 D C 1.935 178.403 176.300 0.279 0.000 0.962 195 D CA 0.623 54.623 54.000 -0.001 0.000 0.855 195 D CB -0.171 40.377 40.800 -0.420 0.000 0.951 195 D HN 0.338 nan 8.370 nan 0.000 0.500 196 I N 0.847 121.626 120.570 0.348 0.000 2.252 196 I HA -0.176 3.981 4.170 -0.022 0.000 0.245 196 I C 2.440 178.670 176.117 0.187 0.000 1.102 196 I CA 0.848 62.368 61.300 0.367 0.000 1.385 196 I CB -0.693 37.475 38.000 0.281 0.000 1.064 196 I HN 0.017 nan 8.210 nan 0.000 0.414 197 R N 0.638 121.212 120.500 0.124 0.000 2.073 197 R HA -0.151 4.175 4.340 -0.022 0.000 0.234 197 R C 2.673 179.003 176.300 0.050 0.000 1.134 197 R CA 1.381 57.523 56.100 0.070 0.000 0.952 197 R CB -0.044 30.289 30.300 0.054 0.000 0.850 197 R HN 0.067 nan 8.270 nan 0.000 0.433 198 R N -0.164 120.368 120.500 0.054 0.000 2.103 198 R HA -0.114 4.213 4.340 -0.022 0.000 0.242 198 R C 2.353 178.670 176.300 0.029 0.000 1.142 198 R CA 1.353 57.476 56.100 0.038 0.000 0.960 198 R CB -1.264 29.053 30.300 0.027 0.000 0.858 198 R HN 0.613 nan 8.270 nan 0.000 0.439 199 A N -0.055 122.774 122.820 0.016 0.000 1.930 199 A HA -0.064 4.243 4.320 -0.022 0.000 0.217 199 A C 2.423 179.911 177.584 -0.160 0.000 1.175 199 A CA 1.734 53.688 52.037 -0.138 0.000 0.627 199 A CB -0.429 18.335 19.000 -0.394 0.000 0.815 199 A HN 0.314 nan 8.150 nan 0.000 0.443 200 V N -0.300 119.557 119.914 -0.094 0.000 2.453 200 V HA -0.154 3.953 4.120 -0.022 0.000 0.247 200 V C 3.015 179.132 176.094 0.037 0.000 1.048 200 V CA 1.597 63.881 62.300 -0.027 0.000 1.049 200 V CB -1.178 30.648 31.823 0.004 0.000 0.672 200 V HN 0.590 nan 8.190 nan 0.000 0.457 201 A N 0.393 123.234 122.820 0.035 0.000 1.908 201 A HA -0.168 4.139 4.320 -0.022 0.000 0.218 201 A C 2.426 180.052 177.584 0.069 0.000 1.181 201 A CA 2.209 54.273 52.037 0.044 0.000 0.627 201 A CB -0.800 18.221 19.000 0.036 0.000 0.818 201 A HN 0.570 nan 8.150 nan 0.000 0.445 202 A N -0.902 121.977 122.820 0.098 0.000 1.933 202 A HA -0.089 4.218 4.320 -0.022 0.000 0.218 202 A C 2.465 180.221 177.584 0.287 0.000 1.175 202 A CA 2.143 54.291 52.037 0.185 0.000 0.628 202 A CB -0.864 18.256 19.000 0.201 0.000 0.814 202 A HN 0.596 nan 8.150 nan 0.000 0.444 203 S N -0.943 114.931 115.700 0.290 0.000 2.368 203 S HA -0.138 4.319 4.470 -0.022 0.000 0.224 203 S C 2.061 176.704 174.600 0.072 0.000 1.029 203 S CA 2.155 60.561 58.200 0.342 0.000 0.988 203 S CB -0.614 62.861 63.200 0.459 0.000 0.838 203 S HN 0.595 nan 8.310 nan 0.000 0.462 204 T N 2.464 117.053 114.554 0.058 0.000 2.759 204 T HA -0.057 4.280 4.350 -0.022 0.000 0.269 204 T C 1.699 176.369 174.700 -0.049 0.000 1.042 204 T CA 1.448 63.545 62.100 -0.004 0.000 1.140 204 T CB -0.466 68.409 68.868 0.012 0.000 0.864 204 T HN 0.335 nan 8.240 nan 0.000 0.455 205 L N 0.838 122.045 121.223 -0.026 0.000 2.017 205 L HA -0.128 4.199 4.340 -0.022 0.000 0.208 205 L C 2.665 179.443 176.870 -0.154 0.000 1.073 205 L CA 1.707 56.516 54.840 -0.052 0.000 0.745 205 L CB -0.275 41.788 42.059 0.008 0.000 0.894 205 L HN 0.154 nan 8.230 nan 0.000 0.432 206 E N -0.127 119.907 120.200 -0.275 0.000 2.058 206 E HA -0.253 4.083 4.350 -0.022 0.000 0.194 206 E C 2.187 178.537 176.600 -0.416 0.000 0.997 206 E CA 1.417 57.471 56.400 -0.578 0.000 0.801 206 E CB -0.062 28.870 29.700 -1.281 0.000 0.746 206 E HN 0.201 nan 8.360 nan 0.000 0.450 207 R N -0.140 120.171 120.500 -0.314 0.000 2.127 207 R HA -0.056 4.271 4.340 -0.022 0.000 0.238 207 R C 2.434 178.631 176.300 -0.172 0.000 1.134 207 R CA 1.606 57.565 56.100 -0.234 0.000 0.975 207 R CB -0.870 29.326 30.300 -0.173 0.000 0.865 207 R HN 0.420 nan 8.270 nan 0.000 0.447 208 M N -0.216 119.298 119.600 -0.144 0.000 2.229 208 M HA -0.063 4.404 4.480 -0.022 0.000 0.264 208 M C 2.210 178.441 176.300 -0.115 0.000 1.063 208 M CA 1.444 56.680 55.300 -0.107 0.000 1.114 208 M CB -0.224 32.329 32.600 -0.078 0.000 1.387 208 M HN 0.024 nan 8.290 nan 0.000 0.420 209 R N 0.074 120.485 120.500 -0.149 0.000 2.081 209 R HA -0.123 4.204 4.340 -0.022 0.000 0.235 209 R C 2.184 178.400 176.300 -0.141 0.000 1.131 209 R CA 1.093 57.107 56.100 -0.143 0.000 0.960 209 R CB -0.243 29.949 30.300 -0.179 0.000 0.856 209 R HN 0.313 nan 8.270 nan 0.000 0.436 210 E N 0.776 120.873 120.200 -0.172 0.000 2.072 210 E HA -0.174 4.163 4.350 -0.022 0.000 0.191 210 E C 1.977 178.505 176.600 -0.120 0.000 0.985 210 E CA 0.788 57.096 56.400 -0.154 0.000 0.801 210 E CB -0.288 29.302 29.700 -0.184 0.000 0.750 210 E HN 0.120 nan 8.360 nan 0.000 0.452 211 L N 1.832 122.987 121.223 -0.113 0.000 2.012 211 L HA -0.187 4.140 4.340 -0.022 0.000 0.210 211 L C 2.225 179.050 176.870 -0.076 0.000 1.073 211 L CA 2.073 56.859 54.840 -0.089 0.000 0.748 211 L CB -0.594 41.417 42.059 -0.079 0.000 0.891 211 L HN 0.117 nan 8.230 nan 0.000 0.431 212 E N -0.571 119.584 120.200 -0.075 0.000 2.085 212 E HA -0.260 4.077 4.350 -0.022 0.000 0.194 212 E C 2.115 178.678 176.600 -0.061 0.000 0.994 212 E CA 1.404 57.766 56.400 -0.062 0.000 0.801 212 E CB -0.024 29.641 29.700 -0.059 0.000 0.743 212 E HN 0.544 nan 8.360 nan 0.000 0.453 213 K N -0.010 120.348 120.400 -0.071 0.000 2.148 213 K HA -0.078 4.229 4.320 -0.022 0.000 0.204 213 K C 2.263 178.824 176.600 -0.066 0.000 1.050 213 K CA 0.723 56.970 56.287 -0.067 0.000 0.942 213 K CB -0.047 32.408 32.500 -0.075 0.000 0.724 213 K HN 0.069 nan 8.250 nan 0.000 0.446 214 R N 0.211 120.666 120.500 -0.074 0.000 2.189 214 R HA 0.011 4.338 4.340 -0.022 0.000 0.218 214 R C 1.907 178.170 176.300 -0.061 0.000 1.074 214 R CA 0.810 56.867 56.100 -0.072 0.000 0.991 214 R CB 0.066 30.317 30.300 -0.081 0.000 0.883 214 R HN 0.028 nan 8.270 nan 0.000 0.457 215 S N 0.418 116.084 115.700 -0.056 0.000 2.527 215 S HA 0.010 4.467 4.470 -0.022 0.000 0.222 215 S C 0.359 174.934 174.600 -0.042 0.000 0.985 215 S CA 0.243 58.415 58.200 -0.047 0.000 0.921 215 S CB 0.141 63.315 63.200 -0.044 0.000 0.772 215 S HN 0.327 nan 8.310 nan 0.000 0.529 248 R N 0.343 120.789 120.500 -0.089 0.000 2.335 248 R HA 0.196 4.523 4.340 -0.022 0.000 0.210 248 R C -0.476 175.527 176.300 -0.494 0.000 0.892 248 R CA 0.260 56.161 56.100 -0.331 0.000 1.048 248 R CB 0.709 30.719 30.300 -0.484 0.000 1.067 248 R HN 0.537 nan 8.270 nan 0.000 0.524 249 Y N 0.337 120.633 120.300 -0.007 0.000 2.429 249 Y HA 0.171 4.709 4.550 -0.020 0.000 0.342 249 Y C 0.118 176.022 175.900 0.006 0.000 1.004 249 Y CA -1.433 56.674 58.100 0.012 0.000 1.075 249 Y CB 1.361 39.858 38.460 0.063 0.000 1.214 249 Y HN -0.019 nan 8.280 nan 0.000 0.455 250 D N 1.371 121.842 120.400 0.119 0.000 2.699 250 D HA -0.208 4.419 4.640 -0.022 0.000 0.239 250 D C -0.795 175.523 176.300 0.029 0.000 1.136 250 D CA 0.601 54.648 54.000 0.080 0.000 0.668 250 D CB -0.530 40.361 40.800 0.150 0.000 1.060 250 D HN 0.701 nan 8.370 nan 0.000 0.429 251 Q N 0.263 120.041 119.800 -0.038 0.000 2.332 251 Q HA 0.278 4.605 4.340 -0.022 0.000 0.263 251 Q C 0.433 176.421 176.000 -0.021 0.000 0.979 251 Q CA -0.020 55.761 55.803 -0.037 0.000 0.885 251 Q CB 1.227 29.918 28.738 -0.079 0.000 1.218 251 Q HN 0.283 nan 8.270 nan 0.000 0.405 252 S N 1.510 117.230 115.700 0.033 0.000 2.576 252 S HA 0.096 4.553 4.470 -0.022 0.000 0.276 252 S C 0.430 175.096 174.600 0.111 0.000 1.339 252 S CA -0.521 57.714 58.200 0.058 0.000 1.039 252 S CB 0.394 63.645 63.200 0.085 0.000 0.902 252 S HN 0.510 nan 8.310 nan 0.000 0.516 253 L N 4.348 125.568 121.223 -0.006 0.000 2.640 253 L HA 0.211 4.537 4.340 -0.022 0.000 0.230 253 L C 2.289 179.034 176.870 -0.209 0.000 1.123 253 L CA 0.751 55.508 54.840 -0.140 0.000 0.900 253 L CB -0.576 41.351 42.059 -0.220 0.000 1.146 253 L HN 0.853 nan 8.230 nan 0.000 0.484 254 S N -0.471 115.212 115.700 -0.029 0.000 2.447 254 S HA -0.207 4.250 4.470 -0.022 0.000 0.233 254 S C 1.966 176.550 174.600 -0.026 0.000 1.006 254 S CA 0.752 58.934 58.200 -0.031 0.000 0.957 254 S CB -0.990 62.228 63.200 0.029 0.000 0.773 254 S HN 0.503 nan 8.310 nan 0.000 0.507 255 F N 1.394 121.325 119.950 -0.033 0.000 2.333 255 F HA 0.202 4.716 4.527 -0.023 0.000 0.300 255 F C 1.554 177.336 175.800 -0.031 0.000 1.083 255 F CA 0.516 58.497 58.000 -0.032 0.000 1.395 255 F CB -0.579 38.396 39.000 -0.041 0.000 1.056 255 F HN 0.129 nan 8.300 nan 0.000 0.529 256 L N 0.556 121.332 121.223 -0.746 0.000 2.509 256 L HA 0.426 4.753 4.340 -0.022 0.000 0.222 256 L C 0.844 177.563 176.870 -0.250 0.000 1.123 256 L CA 0.421 54.924 54.840 -0.562 0.000 0.856 256 L CB -0.479 41.161 42.059 -0.698 0.000 0.985 256 L HN 0.479 nan 8.230 nan 0.000 0.456 257 G N -1.044 107.648 108.800 -0.180 0.000 2.379 257 G HA2 -0.133 3.813 3.960 -0.022 0.000 0.609 257 G HA3 -0.133 3.813 3.960 -0.022 0.000 0.609 257 G C -0.169 174.683 174.900 -0.079 0.000 1.484 257 G CA -0.138 44.904 45.100 -0.097 0.000 0.921 257 G HN -0.233 nan 8.290 nan 0.000 0.658 258 E N 0.150 120.324 120.200 -0.043 0.000 2.153 258 E HA -0.148 4.188 4.350 -0.022 0.000 0.194 258 E C 2.310 178.895 176.600 -0.025 0.000 0.988 258 E CA 2.381 58.767 56.400 -0.024 0.000 0.811 258 E CB -0.236 29.459 29.700 -0.009 0.000 0.746 258 E HN 0.730 nan 8.360 nan 0.000 0.466 259 D N 0.040 120.421 120.400 -0.032 0.000 2.178 259 D HA -0.142 4.485 4.640 -0.022 0.000 0.202 259 D C 1.974 178.254 176.300 -0.033 0.000 0.974 259 D CA 0.898 54.880 54.000 -0.029 0.000 0.841 259 D CB -0.364 40.416 40.800 -0.032 0.000 0.953 259 D HN 0.411 nan 8.370 nan 0.000 0.478 260 I N 1.114 121.653 120.570 -0.053 0.000 2.163 260 I HA -0.161 3.995 4.170 -0.022 0.000 0.240 260 I C 2.514 178.620 176.117 -0.019 0.000 1.081 260 I CA 1.001 62.267 61.300 -0.057 0.000 1.353 260 I CB -1.290 36.635 38.000 -0.124 0.000 1.054 260 I HN 0.047 nan 8.210 nan 0.000 0.407 261 E N 1.072 121.253 120.200 -0.031 0.000 2.118 261 E HA -0.210 4.127 4.350 -0.022 0.000 0.195 261 E C 2.409 179.042 176.600 0.056 0.000 0.992 261 E CA 1.875 58.286 56.400 0.017 0.000 0.804 261 E CB -0.242 29.461 29.700 0.004 0.000 0.741 261 E HN 0.276 nan 8.360 nan 0.000 0.458 262 S N -0.454 115.259 115.700 0.022 0.000 2.368 262 S HA -0.128 4.329 4.470 -0.022 0.000 0.224 262 S C 1.420 176.018 174.600 -0.005 0.000 1.029 262 S CA 1.382 59.590 58.200 0.013 0.000 0.988 262 S CB -0.412 62.790 63.200 0.003 0.000 0.838 262 S HN 0.295 nan 8.310 nan 0.000 0.462 263 D N -0.250 120.148 120.400 -0.003 0.000 2.144 263 D HA -0.059 4.568 4.640 -0.022 0.000 0.200 263 D C 1.544 177.821 176.300 -0.038 0.000 0.978 263 D CA 0.986 54.970 54.000 -0.026 0.000 0.833 263 D CB -0.478 40.308 40.800 -0.023 0.000 0.961 263 D HN 0.599 nan 8.370 nan 0.000 0.470 264 Y N 1.641 121.887 120.300 -0.091 0.000 2.145 264 Y HA -0.234 4.302 4.550 -0.023 0.000 0.286 264 Y C 2.334 178.154 175.900 -0.132 0.000 1.145 264 Y CA 1.631 59.672 58.100 -0.098 0.000 1.148 264 Y CB 0.068 38.493 38.460 -0.059 0.000 0.981 264 Y HN -0.083 nan 8.280 nan 0.000 0.507 265 Q N 0.182 119.914 119.800 -0.114 0.000 2.084 265 Q HA -0.274 4.053 4.340 -0.022 0.000 0.202 265 Q C 2.198 177.913 176.000 -0.476 0.000 0.978 265 Q CA 1.917 57.518 55.803 -0.336 0.000 0.844 265 Q CB -0.392 28.252 28.738 -0.157 0.000 0.898 265 Q HN 0.672 nan 8.270 nan 0.000 0.426 266 E N 0.643 120.699 120.200 -0.240 0.000 2.085 266 E HA -0.218 4.119 4.350 -0.022 0.000 0.194 266 E C 2.039 178.523 176.600 -0.194 0.000 0.994 266 E CA 0.853 57.159 56.400 -0.157 0.000 0.801 266 E CB -0.043 29.602 29.700 -0.091 0.000 0.743 266 E HN 0.169 nan 8.360 nan 0.000 0.453 267 L N 0.753 121.801 121.223 -0.291 0.000 2.046 267 L HA -0.137 4.190 4.340 -0.022 0.000 0.208 267 L C 2.117 178.836 176.870 -0.252 0.000 1.077 267 L CA 1.514 56.154 54.840 -0.334 0.000 0.747 267 L CB -0.340 41.376 42.059 -0.571 0.000 0.896 267 L HN 0.240 nan 8.230 nan 0.000 0.432 268 L N -1.165 119.839 121.223 -0.366 0.000 2.191 268 L HA -0.209 4.118 4.340 -0.022 0.000 0.212 268 L C 1.418 178.354 176.870 0.110 0.000 1.103 268 L CA 1.285 56.047 54.840 -0.130 0.000 0.769 268 L CB -0.478 41.422 42.059 -0.265 0.000 0.908 268 L HN 0.485 nan 8.230 nan 0.000 0.438 269 H N -1.774 117.299 119.070 0.006 0.000 2.505 269 H HA 0.203 4.745 4.556 -0.023 0.000 0.286 269 H C 1.162 176.498 175.328 0.012 0.000 1.072 269 H CA -0.267 55.794 56.048 0.021 0.000 1.141 269 H CB 0.418 30.190 29.762 0.017 0.000 1.550 269 H HN 0.263 nan 8.280 nan 0.000 0.547 270 G N 0.687 109.549 108.800 0.103 0.000 2.582 270 G HA2 0.020 3.967 3.960 -0.022 0.000 0.232 270 G HA3 0.020 3.967 3.960 -0.022 0.000 0.232 270 G C 0.277 175.213 174.900 0.060 0.000 1.458 270 G CA -0.141 44.995 45.100 0.060 0.000 1.062 270 G HN 0.393 nan 8.290 nan 0.000 0.566 271 D N -1.395 119.028 120.400 0.038 0.000 2.599 271 D HA 0.113 4.739 4.640 -0.022 0.000 0.249 271 D C 0.981 177.292 176.300 0.019 0.000 1.313 271 D CA -0.047 53.967 54.000 0.023 0.000 0.815 271 D CB -0.317 40.486 40.800 0.006 0.000 1.077 271 D HN 0.332 nan 8.370 nan 0.000 0.492 272 S N -1.195 114.534 115.700 0.048 0.000 2.596 272 S HA 0.390 4.846 4.470 -0.022 0.000 0.260 272 S C 1.776 176.411 174.600 0.059 0.000 1.336 272 S CA 0.043 58.282 58.200 0.065 0.000 0.993 272 S CB 1.207 64.472 63.200 0.109 0.000 0.923 272 S HN 0.154 nan 8.310 nan 0.000 0.567 273 G N 0.231 109.060 108.800 0.048 0.000 2.442 273 G HA2 -0.199 3.748 3.960 -0.022 0.000 0.219 273 G HA3 -0.199 3.748 3.960 -0.022 0.000 0.219 273 G C 1.011 175.974 174.900 0.104 0.000 1.141 273 G CA 0.767 45.850 45.100 -0.027 0.000 0.763 273 G HN 0.675 nan 8.290 nan 0.000 0.554 274 F N 2.332 122.373 119.950 0.152 0.000 2.065 274 F HA -0.100 4.416 4.527 -0.018 0.000 0.298 274 F C 2.861 178.860 175.800 0.332 0.000 1.112 274 F CA 1.656 59.865 58.000 0.349 0.000 1.212 274 F CB -0.340 38.828 39.000 0.279 0.000 0.975 274 F HN 0.232 nan 8.300 nan 0.000 0.476 275 A N -0.425 122.667 122.820 0.453 0.000 1.969 275 A HA -0.122 4.185 4.320 -0.022 0.000 0.218 275 A C 2.098 179.791 177.584 0.181 0.000 1.169 275 A CA 1.500 53.725 52.037 0.314 0.000 0.635 275 A CB -1.098 18.019 19.000 0.195 0.000 0.810 275 A HN 0.454 nan 8.150 nan 0.000 0.445 276 L N -1.669 119.576 121.223 0.037 0.000 1.994 276 L HA -0.145 4.182 4.340 -0.022 0.000 0.208 276 L C 2.369 179.156 176.870 -0.138 0.000 1.071 276 L CA 1.882 56.638 54.840 -0.140 0.000 0.745 276 L CB -0.588 41.249 42.059 -0.370 0.000 0.892 276 L HN 0.475 nan 8.230 nan 0.000 0.431 277 Y N -0.748 119.564 120.300 0.020 0.000 2.242 277 Y HA -0.089 4.447 4.550 -0.022 0.000 0.291 277 Y C 2.467 178.549 175.900 0.303 0.000 1.137 277 Y CA 0.762 58.864 58.100 0.004 0.000 1.181 277 Y CB -1.223 37.054 38.460 -0.305 0.000 0.989 277 Y HN 0.255 nan 8.280 nan 0.000 0.527 278 A N 0.173 123.348 122.820 0.592 0.000 1.877 278 A HA -0.206 4.101 4.320 -0.022 0.000 0.216 278 A C 2.364 180.150 177.584 0.335 0.000 1.186 278 A CA 2.181 54.571 52.037 0.589 0.000 0.620 278 A CB -0.716 18.583 19.000 0.500 0.000 0.822 278 A HN 0.296 nan 8.150 nan 0.000 0.443 279 K N -0.792 119.736 120.400 0.214 0.000 2.026 279 K HA -0.156 4.151 4.320 -0.022 0.000 0.208 279 K C 2.372 178.980 176.600 0.013 0.000 1.048 279 K CA 1.532 57.884 56.287 0.109 0.000 0.929 279 K CB -0.764 31.777 32.500 0.067 0.000 0.713 279 K HN 0.806 nan 8.250 nan 0.000 0.439 280 Q N -1.120 118.644 119.800 -0.061 0.000 2.181 280 Q HA -0.155 4.172 4.340 -0.022 0.000 0.205 280 Q C 0.718 176.504 176.000 -0.357 0.000 0.980 280 Q CA 1.768 57.420 55.803 -0.253 0.000 0.862 280 Q CB -0.033 28.468 28.738 -0.395 0.000 0.905 280 Q HN 0.654 nan 8.270 nan 0.000 0.429 281 Y N -1.155 119.105 120.300 -0.068 0.000 2.607 281 Y HA 0.340 4.873 4.550 -0.029 0.000 0.266 281 Y C 0.997 176.575 175.900 -0.537 0.000 1.178 281 Y CA 0.106 58.024 58.100 -0.303 0.000 1.226 281 Y CB 0.891 39.119 38.460 -0.387 0.000 1.144 281 Y HN 0.202 nan 8.280 nan 0.000 0.528 282 G N -0.189 108.533 108.800 -0.131 0.000 2.221 282 G HA2 -0.354 3.593 3.960 -0.022 0.000 0.265 282 G HA3 -0.354 3.593 3.960 -0.022 0.000 0.265 282 G C 0.077 175.034 174.900 0.094 0.000 1.041 282 G CA 0.460 45.543 45.100 -0.028 0.000 0.807 282 G HN 0.436 nan 8.290 nan 0.000 0.502 283 Y N -1.300 119.150 120.300 0.250 0.000 2.467 283 Y HA 0.568 5.105 4.550 -0.022 0.000 0.250 283 Y C 2.214 178.260 175.900 0.244 0.000 1.155 283 Y CA -0.027 58.217 58.100 0.239 0.000 1.249 283 Y CB -0.078 38.529 38.460 0.245 0.000 1.146 283 Y HN 0.411 nan 8.280 nan 0.000 0.524 284 A N -0.115 122.912 122.820 0.345 0.000 2.014 284 A HA 0.362 4.668 4.320 -0.022 0.000 0.210 284 A C 1.922 179.671 177.584 0.275 0.000 1.188 284 A CA 0.528 52.754 52.037 0.316 0.000 0.731 284 A CB -0.953 18.213 19.000 0.277 0.000 0.858 284 A HN 0.323 nan 8.150 nan 0.000 0.464 285 G N 0.000 108.925 108.800 0.208 0.000 5.446 285 G HA2 0.000 3.947 3.960 -0.022 0.000 0.244 285 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 285 G CA 0.000 45.195 45.100 0.159 0.000 0.502 285 G HN 0.000 nan 8.290 nan 0.000 0.925