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 2qdx_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNLYTERVLS VHHWNDTLFS FKTTRNPGLR FKTGQFVMIG LEVDGRPLMR DATA SEQUENCE AYSIASPNYE EHLEFFSIKV PDGPLTSRLQ HLKEGDELMV SRKPTGTLVH DATA SEQUENCE DDLLPGKHLY LLSTGTGMAP FLSVIQDPET YERYEKVILV HGVRWVSELA DATA SEQUENCE YADFITKVLP EHEYFGDQVK EKLIYYPLVT REPFRNQGRQ TDLMRSGKLF DATA SEQUENCE EDIGLPPMNP QDDRAMICGS PSMLEETSAV LDSFGLKISP RMGEPGDYLI DATA SEQUENCE ERAFVEK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.561 174.600 -0.065 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 2 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 3 N N 0.856 119.508 118.700 -0.080 0.000 2.666 3 N HA 0.098 4.838 4.740 0.000 0.000 0.194 3 N C -0.256 175.126 175.510 -0.214 0.000 1.220 3 N CA 0.634 53.602 53.050 -0.137 0.000 0.928 3 N CB -0.620 37.805 38.487 -0.103 0.000 0.997 3 N HN 0.380 nan 8.380 nan 0.000 0.447 4 L N 0.384 121.512 121.223 -0.158 0.000 2.325 4 L HA 0.348 4.688 4.340 0.000 0.000 0.278 4 L C -0.129 176.670 176.870 -0.118 0.000 1.023 4 L CA -0.868 53.881 54.840 -0.151 0.000 0.811 4 L CB 0.923 42.955 42.059 -0.045 0.000 1.249 4 L HN -0.013 nan 8.230 nan 0.000 0.431 5 Y N 0.397 120.714 120.300 0.029 0.000 2.304 5 Y HA 0.216 4.766 4.550 0.000 0.000 0.327 5 Y C 0.574 176.494 175.900 0.033 0.000 1.209 5 Y CA -0.328 57.793 58.100 0.035 0.000 1.299 5 Y CB 1.319 39.807 38.460 0.046 0.000 1.249 5 Y HN 0.402 nan 8.280 nan 0.000 0.519 6 T N 3.937 118.618 114.554 0.212 0.000 2.842 6 T HA 0.235 4.586 4.350 0.000 0.000 0.308 6 T C -0.490 174.279 174.700 0.116 0.000 1.041 6 T CA -0.877 61.298 62.100 0.126 0.000 0.964 6 T CB 0.362 69.280 68.868 0.082 0.000 0.972 6 T HN 0.411 nan 8.240 nan 0.000 0.460 7 E N 2.089 122.355 120.200 0.110 0.000 2.254 7 E HA 0.497 4.847 4.350 0.000 0.000 0.258 7 E C -0.008 176.643 176.600 0.084 0.000 1.033 7 E CA -0.887 55.571 56.400 0.096 0.000 0.893 7 E CB 1.676 31.447 29.700 0.119 0.000 1.204 7 E HN 0.438 nan 8.360 nan 0.000 0.425 8 R N 0.219 120.770 120.500 0.084 0.000 2.599 8 R HA 0.395 4.735 4.340 0.000 0.000 0.295 8 R C -1.040 175.317 176.300 0.095 0.000 0.963 8 R CA -0.622 55.521 56.100 0.072 0.000 0.883 8 R CB 1.188 31.522 30.300 0.056 0.000 1.171 8 R HN 0.227 nan 8.270 nan 0.000 0.450 9 V N 6.575 126.539 119.914 0.084 0.000 2.521 9 V HA 0.039 4.159 4.120 0.000 0.000 0.286 9 V C 1.162 177.312 176.094 0.093 0.000 1.034 9 V CA 0.240 62.607 62.300 0.112 0.000 1.045 9 V CB 1.186 33.047 31.823 0.063 0.000 0.974 9 V HN 0.829 nan 8.190 nan 0.000 0.480 10 L N 3.626 124.915 121.223 0.110 0.000 2.425 10 L HA 0.238 4.578 4.340 0.000 0.000 0.215 10 L C 0.744 177.650 176.870 0.060 0.000 1.065 10 L CA 0.547 55.428 54.840 0.068 0.000 0.842 10 L CB 0.420 42.507 42.059 0.048 0.000 1.033 10 L HN 0.842 nan 8.230 nan 0.000 0.474 11 S N -1.418 114.338 115.700 0.092 0.000 2.552 11 S HA 0.673 5.143 4.470 0.000 0.000 0.272 11 S C -1.033 173.652 174.600 0.143 0.000 1.150 11 S CA -0.820 57.429 58.200 0.082 0.000 0.849 11 S CB 2.268 65.487 63.200 0.032 0.000 1.113 11 S HN -0.208 nan 8.310 nan 0.000 0.458 12 V N 1.811 121.802 119.914 0.128 0.000 2.841 12 V HA 0.725 4.845 4.120 0.000 0.000 0.310 12 V C -1.318 174.839 176.094 0.106 0.000 1.090 12 V CA -0.514 61.887 62.300 0.167 0.000 0.930 12 V CB 1.891 33.821 31.823 0.178 0.000 1.014 12 V HN 1.164 nan 8.190 nan 0.000 0.425 13 H N 2.425 121.422 119.070 -0.121 0.000 2.934 13 H HA 0.514 5.070 4.556 0.000 0.000 0.340 13 H C -0.963 174.076 175.328 -0.481 0.000 1.008 13 H CA -0.398 55.457 56.048 -0.321 0.000 1.317 13 H CB 1.168 30.586 29.762 -0.573 0.000 1.670 13 H HN 0.762 nan 8.280 nan 0.000 0.516 14 H N 4.476 123.072 119.070 -0.790 0.000 2.527 14 H HA -0.009 4.547 4.556 0.000 0.000 0.321 14 H C 0.026 174.925 175.328 -0.714 0.000 1.087 14 H CA 0.066 55.820 56.048 -0.491 0.000 1.337 14 H CB 1.018 30.632 29.762 -0.246 0.000 1.440 14 H HN 0.812 nan 8.280 nan 0.000 0.490 15 W N 2.129 123.434 121.300 0.009 0.000 2.525 15 W HA -0.113 4.547 4.660 0.000 0.000 0.288 15 W C 0.878 177.451 176.519 0.089 0.000 1.200 15 W CA 0.394 57.778 57.345 0.065 0.000 1.349 15 W CB 0.335 29.900 29.460 0.175 0.000 1.102 15 W HN 0.615 nan 8.180 nan 0.000 0.558 16 N N -1.827 117.073 118.700 0.332 0.000 3.441 16 N HA -0.027 4.714 4.740 0.000 0.000 0.313 16 N C -0.134 175.469 175.510 0.155 0.000 1.526 16 N CA -0.230 52.940 53.050 0.201 0.000 0.871 16 N CB -0.058 38.548 38.487 0.199 0.000 1.779 16 N HN -0.312 nan 8.380 nan 0.000 0.529 17 D N -0.751 119.696 120.400 0.079 0.000 2.309 17 D HA -0.019 4.621 4.640 0.000 0.000 0.212 17 D C 0.866 177.203 176.300 0.062 0.000 0.968 17 D CA 2.190 56.212 54.000 0.035 0.000 0.882 17 D CB -0.195 40.593 40.800 -0.019 0.000 0.918 17 D HN 0.745 nan 8.370 nan 0.000 0.503 18 T N -3.205 111.419 114.554 0.118 0.000 3.043 18 T HA 0.359 4.709 4.350 0.000 0.000 0.272 18 T C 0.447 175.278 174.700 0.218 0.000 0.990 18 T CA -0.367 61.808 62.100 0.124 0.000 0.897 18 T CB 0.250 69.166 68.868 0.081 0.000 1.111 18 T HN -0.095 nan 8.240 nan 0.000 0.529 19 L N 1.999 123.425 121.223 0.339 0.000 2.431 19 L HA 0.841 5.181 4.340 0.000 0.000 0.266 19 L C -1.243 176.057 176.870 0.718 0.000 0.978 19 L CA -1.432 53.716 54.840 0.514 0.000 0.822 19 L CB 2.285 44.684 42.059 0.567 0.000 1.310 19 L HN 0.333 nan 8.230 nan 0.000 0.409 20 F N -0.092 120.118 119.950 0.433 0.000 2.686 20 F HA 0.850 5.377 4.527 0.000 0.000 0.311 20 F C -1.068 174.984 175.800 0.419 0.000 1.128 20 F CA -0.933 57.169 58.000 0.171 0.000 0.946 20 F CB 1.643 40.417 39.000 -0.375 0.000 1.336 20 F HN 0.276 nan 8.300 nan 0.000 0.457 21 S N 0.895 116.640 115.700 0.075 0.000 2.599 21 S HA 0.912 5.382 4.470 0.000 0.000 0.287 21 S C -1.512 173.154 174.600 0.109 0.000 1.105 21 S CA -0.605 57.645 58.200 0.083 0.000 0.899 21 S CB 2.063 65.475 63.200 0.353 0.000 1.100 21 S HN 0.872 nan 8.310 nan 0.000 0.482 22 F N -0.881 119.075 119.950 0.011 0.000 2.668 22 F HA 0.725 5.252 4.527 0.000 0.000 0.309 22 F C -1.210 174.646 175.800 0.094 0.000 1.117 22 F CA -1.142 56.889 58.000 0.051 0.000 0.951 22 F CB 1.130 40.171 39.000 0.069 0.000 1.323 22 F HN 0.263 nan 8.300 nan 0.000 0.451 23 K N 1.064 121.613 120.400 0.249 0.000 2.259 23 K HA 0.762 5.082 4.320 0.000 0.000 0.249 23 K C -0.809 175.946 176.600 0.259 0.000 0.942 23 K CA -0.816 55.572 56.287 0.167 0.000 0.816 23 K CB 2.492 35.024 32.500 0.053 0.000 1.155 23 K HN 0.949 nan 8.250 nan 0.000 0.428 24 T N -2.381 112.320 114.554 0.245 0.000 2.865 24 T HA 0.366 4.717 4.350 0.000 0.000 0.294 24 T C 0.220 175.023 174.700 0.171 0.000 1.119 24 T CA -0.867 61.370 62.100 0.229 0.000 1.007 24 T CB 1.239 70.286 68.868 0.298 0.000 1.225 24 T HN 0.602 nan 8.240 nan 0.000 0.515 25 T N -0.389 114.243 114.554 0.129 0.000 2.748 25 T HA 0.431 4.781 4.350 0.000 0.000 0.304 25 T C 0.043 174.783 174.700 0.066 0.000 1.041 25 T CA -0.798 61.358 62.100 0.094 0.000 1.033 25 T CB 0.416 69.322 68.868 0.064 0.000 0.995 25 T HN 0.932 nan 8.240 nan 0.000 0.536 26 R N 1.006 121.518 120.500 0.021 0.000 2.514 26 R HA 0.324 4.664 4.340 0.000 0.000 0.296 26 R C -0.908 175.328 176.300 -0.107 0.000 1.012 26 R CA -0.592 55.481 56.100 -0.045 0.000 0.897 26 R CB 1.172 31.454 30.300 -0.031 0.000 1.184 26 R HN 0.880 nan 8.270 nan 0.000 0.440 27 N N 4.621 123.164 118.700 -0.263 0.000 2.513 27 N HA 0.103 4.843 4.740 0.000 0.000 0.268 27 N C -1.415 173.962 175.510 -0.221 0.000 1.180 27 N CA -1.391 51.463 53.050 -0.327 0.000 0.948 27 N CB 1.092 39.098 38.487 -0.802 0.000 1.083 27 N HN 0.374 nan 8.380 nan 0.000 0.455 28 P HA -0.072 nan 4.420 nan 0.000 0.223 28 P C 0.839 178.127 177.300 -0.019 0.000 1.144 28 P CA 0.891 63.967 63.100 -0.041 0.000 0.783 28 P CB 0.056 31.751 31.700 -0.009 0.000 0.771 29 G N -0.327 108.458 108.800 -0.025 0.000 2.650 29 G HA2 -0.038 3.922 3.960 0.000 0.000 0.214 29 G HA3 -0.038 3.922 3.960 0.000 0.000 0.214 29 G C 0.484 175.458 174.900 0.123 0.000 1.136 29 G CA -0.098 45.053 45.100 0.085 0.000 0.789 29 G HN 0.235 nan 8.290 nan 0.000 0.536 30 L N 1.973 123.197 121.223 0.003 0.000 2.312 30 L HA 0.453 4.793 4.340 0.000 0.000 0.287 30 L C 0.196 177.156 176.870 0.150 0.000 1.091 30 L CA -0.767 54.135 54.840 0.104 0.000 0.846 30 L CB 0.052 42.101 42.059 -0.017 0.000 1.219 30 L HN 0.015 nan 8.230 nan 0.000 0.439 31 R N 5.240 125.841 120.500 0.168 0.000 2.474 31 R HA 0.726 5.066 4.340 0.000 0.000 0.295 31 R C -1.136 175.315 176.300 0.252 0.000 0.980 31 R CA -0.545 55.644 56.100 0.147 0.000 0.934 31 R CB 1.592 31.937 30.300 0.075 0.000 1.101 31 R HN 0.597 nan 8.270 nan 0.000 0.469 32 F N -1.565 118.381 119.950 -0.007 0.000 2.654 32 F HA 0.519 5.047 4.527 0.000 0.000 0.308 32 F C -1.322 174.473 175.800 -0.007 0.000 1.108 32 F CA -1.436 56.557 58.000 -0.013 0.000 0.957 32 F CB 1.285 40.272 39.000 -0.021 0.000 1.309 32 F HN 0.156 nan 8.300 nan 0.000 0.446 33 K N 1.516 121.980 120.400 0.106 0.000 2.172 33 K HA 0.422 4.742 4.320 0.000 0.000 0.276 33 K C -0.478 176.190 176.600 0.113 0.000 1.013 33 K CA -0.849 55.444 56.287 0.010 0.000 0.913 33 K CB 1.409 33.939 32.500 0.050 0.000 1.055 33 K HN 0.747 nan 8.250 nan 0.000 0.461 34 T N 1.666 116.223 114.554 0.006 0.000 2.849 34 T HA 0.056 4.406 4.350 0.000 0.000 0.289 34 T C 1.302 176.063 174.700 0.102 0.000 1.010 34 T CA 1.456 63.607 62.100 0.085 0.000 1.161 34 T CB 0.163 69.051 68.868 0.032 0.000 0.989 34 T HN 0.941 nan 8.240 nan 0.000 0.523 35 G N 2.724 111.626 108.800 0.171 0.000 2.232 35 G HA2 -0.194 3.766 3.960 0.000 0.000 0.226 35 G HA3 -0.194 3.766 3.960 0.000 0.000 0.226 35 G C 0.111 175.094 174.900 0.139 0.000 0.996 35 G CA -0.249 44.924 45.100 0.123 0.000 0.626 35 G HN 0.691 nan 8.290 nan 0.000 0.509 36 Q N -0.137 119.765 119.800 0.170 0.000 2.443 36 Q HA 0.590 4.930 4.340 0.000 0.000 0.232 36 Q C 0.260 176.317 176.000 0.095 0.000 1.026 36 Q CA 0.126 55.990 55.803 0.102 0.000 0.924 36 Q CB 0.606 29.382 28.738 0.064 0.000 1.256 36 Q HN 0.718 nan 8.270 nan 0.000 0.519 37 F N -1.739 118.217 119.950 0.009 0.000 2.598 37 F HA 0.865 5.392 4.527 0.000 0.000 0.327 37 F C -0.966 174.853 175.800 0.031 0.000 1.057 37 F CA -1.177 56.831 58.000 0.013 0.000 0.957 37 F CB 0.980 39.991 39.000 0.018 0.000 1.278 37 F HN 0.318 nan 8.300 nan 0.000 0.484 38 V N 2.588 122.693 119.914 0.318 0.000 3.114 38 V HA 0.497 4.617 4.120 0.000 0.000 0.308 38 V C -1.084 175.185 176.094 0.292 0.000 1.168 38 V CA -1.178 61.235 62.300 0.189 0.000 1.015 38 V CB 2.516 34.410 31.823 0.118 0.000 1.050 38 V HN 0.845 nan 8.190 nan 0.000 0.433 39 M N 5.776 125.495 119.600 0.198 0.000 2.180 39 M HA 0.509 4.989 4.480 0.000 0.000 0.358 39 M C -0.324 176.016 176.300 0.067 0.000 1.233 39 M CA 0.047 55.443 55.300 0.159 0.000 1.114 39 M CB 0.423 33.096 32.600 0.123 0.000 1.594 39 M HN 0.676 nan 8.290 nan 0.000 0.467 40 I N -0.632 119.939 120.570 0.003 0.000 3.042 40 I HA 1.087 5.257 4.170 0.000 0.000 0.310 40 I C -0.131 175.927 176.117 -0.097 0.000 1.117 40 I CA -0.622 60.598 61.300 -0.133 0.000 1.003 40 I CB 2.732 40.446 38.000 -0.477 0.000 1.228 40 I HN 0.686 nan 8.210 nan 0.000 0.443 41 G N 3.111 111.852 108.800 -0.098 0.000 2.341 41 G HA2 0.503 4.463 3.960 0.000 0.000 0.299 41 G HA3 0.503 4.463 3.960 0.000 0.000 0.299 41 G C -2.055 172.815 174.900 -0.050 0.000 1.274 41 G CA -0.933 44.130 45.100 -0.062 0.000 0.853 41 G HN 0.695 nan 8.290 nan 0.000 0.493 42 L N -0.342 120.863 121.223 -0.029 0.000 2.371 42 L HA 0.622 4.962 4.340 0.000 0.000 0.262 42 L C -0.591 176.273 176.870 -0.010 0.000 1.006 42 L CA -0.976 53.850 54.840 -0.023 0.000 0.818 42 L CB 2.439 44.482 42.059 -0.027 0.000 1.354 42 L HN 0.660 nan 8.230 nan 0.000 0.415 43 E N 1.317 121.513 120.200 -0.007 0.000 2.180 43 E HA 0.414 4.764 4.350 0.000 0.000 0.283 43 E C -1.471 175.127 176.600 -0.003 0.000 1.061 43 E CA -0.145 56.253 56.400 -0.003 0.000 0.861 43 E CB 0.991 30.690 29.700 -0.002 0.000 1.056 43 E HN 0.288 nan 8.360 nan 0.000 0.407 44 V N 5.382 125.295 119.914 -0.000 0.000 2.525 44 V HA 0.188 4.308 4.120 0.000 0.000 0.299 44 V C -0.657 175.438 176.094 0.000 0.000 1.034 44 V CA -0.861 61.439 62.300 0.000 0.000 0.863 44 V CB 1.847 33.672 31.823 0.003 0.000 0.999 44 V HN 0.911 nan 8.190 nan 0.000 0.423 45 D N 4.089 124.488 120.400 -0.001 0.000 2.701 45 D HA -0.210 4.430 4.640 0.000 0.000 0.235 45 D C 1.270 177.570 176.300 -0.000 0.000 1.155 45 D CA 1.551 55.550 54.000 -0.001 0.000 0.649 45 D CB -1.036 39.764 40.800 -0.000 0.000 1.050 45 D HN 1.508 nan 8.370 nan 0.000 0.425 46 G N -0.871 107.929 108.800 -0.001 0.000 2.176 46 G HA2 -0.334 3.626 3.960 0.000 0.000 0.253 46 G HA3 -0.334 3.626 3.960 0.000 0.000 0.253 46 G C 0.243 175.144 174.900 0.001 0.000 0.979 46 G CA 0.390 45.490 45.100 -0.000 0.000 0.641 46 G HN 0.432 nan 8.290 nan 0.000 0.530 47 R N -0.277 120.224 120.500 0.002 0.000 2.698 47 R HA 0.488 4.828 4.340 0.000 0.000 0.275 47 R C -3.022 173.280 176.300 0.003 0.000 1.001 47 R CA -2.026 54.076 56.100 0.003 0.000 0.896 47 R CB 1.601 31.903 30.300 0.004 0.000 1.218 47 R HN 0.000 nan 8.270 nan 0.000 0.462 48 P HA 0.171 nan 4.420 nan 0.000 0.271 48 P C -0.534 176.771 177.300 0.008 0.000 1.216 48 P CA -0.220 62.883 63.100 0.004 0.000 0.776 48 P CB 0.638 32.341 31.700 0.004 0.000 0.881 49 L N 4.144 125.372 121.223 0.008 0.000 2.313 49 L HA 0.388 4.729 4.340 0.000 0.000 0.273 49 L C -0.746 176.136 176.870 0.020 0.000 1.028 49 L CA -0.353 54.496 54.840 0.015 0.000 0.871 49 L CB 0.124 42.191 42.059 0.014 0.000 1.242 49 L HN 0.219 nan 8.230 nan 0.000 0.434 50 M N 4.518 124.135 119.600 0.028 0.000 2.404 50 M HA 0.618 5.098 4.480 0.000 0.000 0.338 50 M C -0.598 175.742 176.300 0.067 0.000 1.150 50 M CA -0.486 54.838 55.300 0.040 0.000 1.016 50 M CB 1.797 34.420 32.600 0.039 0.000 1.672 50 M HN 0.434 nan 8.290 nan 0.000 0.448 51 R N 0.698 121.261 120.500 0.106 0.000 2.698 51 R HA 0.714 5.054 4.340 0.000 0.000 0.275 51 R C -0.998 175.417 176.300 0.193 0.000 1.001 51 R CA -0.840 55.342 56.100 0.137 0.000 0.896 51 R CB 1.919 32.334 30.300 0.192 0.000 1.218 51 R HN 0.856 nan 8.270 nan 0.000 0.462 52 A N 2.154 125.019 122.820 0.074 0.000 2.488 52 A HA 0.437 4.758 4.320 0.000 0.000 0.249 52 A C -1.093 176.483 177.584 -0.013 0.000 1.083 52 A CA 0.440 52.504 52.037 0.044 0.000 0.768 52 A CB 0.001 18.812 19.000 -0.316 0.000 1.017 52 A HN 0.546 nan 8.150 nan 0.000 0.496 53 Y N 0.940 121.264 120.300 0.041 0.000 2.421 53 Y HA 0.333 4.883 4.550 0.000 0.000 0.339 53 Y C 0.509 176.534 175.900 0.208 0.000 0.996 53 Y CA -0.251 57.880 58.100 0.052 0.000 1.046 53 Y CB 2.259 40.676 38.460 -0.071 0.000 1.226 53 Y HN 0.686 nan 8.280 nan 0.000 0.445 54 S N 3.940 119.768 115.700 0.215 0.000 2.572 54 S HA 0.373 4.843 4.470 0.000 0.000 0.279 54 S C -0.061 174.649 174.600 0.183 0.000 1.341 54 S CA -0.396 57.915 58.200 0.185 0.000 1.043 54 S CB 0.201 63.420 63.200 0.031 0.000 0.887 54 S HN 0.413 nan 8.310 nan 0.000 0.516 55 I N 2.437 122.990 120.570 -0.029 0.000 2.337 55 I HA 0.193 4.363 4.170 0.000 0.000 0.291 55 I C 1.020 176.980 176.117 -0.261 0.000 1.046 55 I CA -0.292 60.796 61.300 -0.353 0.000 1.324 55 I CB 1.023 38.529 38.000 -0.825 0.000 1.409 55 I HN 0.796 nan 8.210 nan 0.000 0.494 56 A N 4.586 127.214 122.820 -0.319 0.000 2.238 56 A HA 0.102 4.422 4.320 0.000 0.000 0.210 56 A C 1.038 178.503 177.584 -0.198 0.000 1.179 56 A CA 0.060 51.971 52.037 -0.211 0.000 0.827 56 A CB -0.165 18.723 19.000 -0.186 0.000 0.856 56 A HN 0.701 nan 8.150 nan 0.000 0.488 57 S N 0.077 115.637 115.700 -0.234 0.000 2.646 57 S HA 0.582 5.052 4.470 0.000 0.000 0.276 57 S C -3.070 171.487 174.600 -0.071 0.000 1.222 57 S CA -1.708 56.382 58.200 -0.182 0.000 1.014 57 S CB 0.740 63.721 63.200 -0.365 0.000 0.991 57 S HN 0.042 nan 8.310 nan 0.000 0.533 58 P HA 0.192 nan 4.420 nan 0.000 0.271 58 P C 0.322 177.343 177.300 -0.465 0.000 1.216 58 P CA -0.389 62.487 63.100 -0.373 0.000 0.771 58 P CB 0.316 31.573 31.700 -0.740 0.000 0.864 59 N N 2.102 120.495 118.700 -0.512 0.000 2.571 59 N HA -0.178 4.562 4.740 0.000 0.000 0.189 59 N C 0.745 176.001 175.510 -0.424 0.000 1.154 59 N CA 1.032 53.602 53.050 -0.799 0.000 0.907 59 N CB -0.968 36.700 38.487 -1.365 0.000 0.977 59 N HN 0.536 nan 8.380 nan 0.000 0.449 60 Y N -1.567 118.644 120.300 -0.147 0.000 2.458 60 Y HA 0.508 5.058 4.550 0.000 0.000 0.256 60 Y C -0.208 175.685 175.900 -0.012 0.000 1.159 60 Y CA -1.141 56.916 58.100 -0.072 0.000 1.261 60 Y CB -0.371 38.068 38.460 -0.035 0.000 1.119 60 Y HN -0.104 nan 8.280 nan 0.000 0.524 61 E N 1.733 121.761 120.200 -0.287 0.000 2.204 61 E HA 0.163 4.513 4.350 0.000 0.000 0.276 61 E C -0.537 176.004 176.600 -0.098 0.000 0.974 61 E CA -0.588 55.751 56.400 -0.102 0.000 0.815 61 E CB 1.078 30.700 29.700 -0.130 0.000 1.119 61 E HN 0.363 nan 8.360 nan 0.000 0.393 62 E N 3.864 124.090 120.200 0.043 0.000 2.515 62 E HA 0.021 4.371 4.350 0.000 0.000 0.315 62 E C -0.239 176.420 176.600 0.098 0.000 1.523 62 E CA 0.049 56.476 56.400 0.045 0.000 1.704 62 E CB -0.383 29.356 29.700 0.064 0.000 1.395 62 E HN 0.422 nan 8.360 nan 0.000 0.490 63 H N -1.209 117.859 119.070 -0.003 0.000 2.967 63 H HA 0.429 4.985 4.556 0.000 0.000 0.318 63 H C -1.351 173.945 175.328 -0.054 0.000 1.375 63 H CA -1.008 55.031 56.048 -0.015 0.000 1.132 63 H CB 0.719 30.474 29.762 -0.012 0.000 1.848 63 H HN -0.027 nan 8.280 nan 0.000 0.524 64 L N 0.682 121.866 121.223 -0.065 0.000 2.341 64 L HA 0.526 4.866 4.340 0.000 0.000 0.267 64 L C -0.197 176.519 176.870 -0.257 0.000 1.009 64 L CA -0.685 53.977 54.840 -0.297 0.000 0.819 64 L CB 2.438 44.349 42.059 -0.246 0.000 1.323 64 L HN 0.712 nan 8.230 nan 0.000 0.425 65 E N 1.134 120.976 120.200 -0.596 0.000 2.314 65 E HA 0.605 4.955 4.350 0.000 0.000 0.272 65 E C -1.913 174.108 176.600 -0.964 0.000 0.884 65 E CA -0.543 55.554 56.400 -0.504 0.000 0.753 65 E CB 1.956 31.550 29.700 -0.177 0.000 1.213 65 E HN 0.301 nan 8.360 nan 0.000 0.432 66 F N 2.709 122.371 119.950 -0.480 0.000 2.551 66 F HA 0.482 5.009 4.527 0.000 0.000 0.316 66 F C -0.801 174.827 175.800 -0.286 0.000 1.089 66 F CA -0.899 56.815 58.000 -0.477 0.000 0.915 66 F CB 1.535 39.986 39.000 -0.915 0.000 1.186 66 F HN 0.361 nan 8.300 nan 0.000 0.456 67 F N 2.692 122.656 119.950 0.024 0.000 2.427 67 F HA 0.667 5.195 4.527 0.000 0.000 0.348 67 F C -0.576 175.304 175.800 0.133 0.000 1.125 67 F CA -1.108 56.960 58.000 0.114 0.000 0.989 67 F CB 1.138 40.235 39.000 0.161 0.000 1.165 67 F HN 0.303 nan 8.300 nan 0.000 0.442 68 S N 6.403 122.089 115.700 -0.023 0.000 2.542 68 S HA 0.695 5.165 4.470 0.000 0.000 0.293 68 S C -0.860 173.756 174.600 0.027 0.000 1.089 68 S CA -0.633 57.564 58.200 -0.005 0.000 0.961 68 S CB 1.113 64.348 63.200 0.059 0.000 1.062 68 S HN 0.668 nan 8.310 nan 0.000 0.483 69 I N 3.023 123.605 120.570 0.019 0.000 2.945 69 I HA 0.419 4.589 4.170 0.000 0.000 0.292 69 I C -0.376 175.882 176.117 0.235 0.000 1.093 69 I CA 0.227 61.556 61.300 0.048 0.000 1.336 69 I CB 0.636 38.578 38.000 -0.096 0.000 1.435 69 I HN 0.631 nan 8.210 nan 0.000 0.593 70 K N 5.246 125.744 120.400 0.165 0.000 2.572 70 K HA 0.436 4.756 4.320 0.000 0.000 0.244 70 K C -1.579 175.037 176.600 0.026 0.000 0.965 70 K CA -0.618 55.737 56.287 0.115 0.000 0.943 70 K CB 1.568 34.109 32.500 0.068 0.000 1.154 70 K HN 0.320 nan 8.250 nan 0.000 0.447 71 V N 4.734 124.653 119.914 0.009 0.000 2.364 71 V HA 0.098 4.218 4.120 0.000 0.000 0.272 71 V C -1.510 174.572 176.094 -0.020 0.000 1.036 71 V CA -1.773 60.513 62.300 -0.023 0.000 0.880 71 V CB 1.143 32.944 31.823 -0.036 0.000 0.991 71 V HN 0.540 nan 8.190 nan 0.000 0.460 72 P HA -0.219 nan 4.420 nan 0.000 0.219 72 P C 0.592 177.884 177.300 -0.013 0.000 1.159 72 P CA 1.674 64.761 63.100 -0.022 0.000 0.944 72 P CB 0.180 31.868 31.700 -0.020 0.000 0.792 73 D N -1.877 118.517 120.400 -0.010 0.000 2.559 73 D HA 0.183 4.823 4.640 0.000 0.000 0.234 73 D C 0.768 177.068 176.300 -0.000 0.000 1.226 73 D CA 0.022 54.020 54.000 -0.003 0.000 0.830 73 D CB -0.220 40.578 40.800 -0.003 0.000 1.028 73 D HN 0.068 nan 8.370 nan 0.000 0.492 74 G N 2.039 110.838 108.800 -0.001 0.000 2.343 74 G HA2 0.158 4.118 3.960 0.000 0.000 0.254 74 G HA3 0.158 4.118 3.960 0.000 0.000 0.254 74 G C -1.501 173.409 174.900 0.017 0.000 1.277 74 G CA -0.747 44.356 45.100 0.006 0.000 0.909 74 G HN -0.054 nan 8.290 nan 0.000 0.502 75 P HA -0.174 nan 4.420 nan 0.000 0.215 75 P C 1.954 179.272 177.300 0.030 0.000 1.163 75 P CA 0.535 63.648 63.100 0.022 0.000 0.894 75 P CB 0.240 31.952 31.700 0.020 0.000 0.791 76 L N -0.907 120.343 121.223 0.044 0.000 2.102 76 L HA -0.027 4.314 4.340 0.000 0.000 0.202 76 L C 2.148 179.056 176.870 0.064 0.000 1.076 76 L CA 2.433 57.306 54.840 0.055 0.000 0.761 76 L CB -1.772 40.338 42.059 0.086 0.000 0.921 76 L HN 0.017 nan 8.230 nan 0.000 0.444 77 T N -3.191 111.415 114.554 0.086 0.000 3.035 77 T HA -0.082 4.268 4.350 0.000 0.000 0.268 77 T C 1.921 176.625 174.700 0.006 0.000 1.109 77 T CA 0.938 63.097 62.100 0.098 0.000 1.119 77 T CB -0.847 68.120 68.868 0.164 0.000 0.900 77 T HN 0.503 nan 8.240 nan 0.000 0.503 78 S N 1.615 117.316 115.700 0.001 0.000 2.423 78 S HA -0.035 4.435 4.470 0.000 0.000 0.231 78 S C 2.120 176.717 174.600 -0.005 0.000 1.014 78 S CA 0.371 58.559 58.200 -0.019 0.000 0.965 78 S CB -0.326 62.883 63.200 0.015 0.000 0.785 78 S HN 0.595 nan 8.310 nan 0.000 0.495 79 R N -0.112 120.403 120.500 0.024 0.000 2.087 79 R HA 0.380 4.720 4.340 0.000 0.000 0.216 79 R C 2.210 178.511 176.300 0.002 0.000 1.114 79 R CA 0.526 56.670 56.100 0.075 0.000 1.002 79 R CB -0.617 29.710 30.300 0.046 0.000 0.903 79 R HN 0.264 nan 8.270 nan 0.000 0.445 80 L N 2.380 123.592 121.223 -0.018 0.000 2.127 80 L HA -0.221 4.119 4.340 0.000 0.000 0.211 80 L C 2.357 179.164 176.870 -0.105 0.000 1.089 80 L CA 1.752 56.586 54.840 -0.010 0.000 0.757 80 L CB -0.407 41.721 42.059 0.114 0.000 0.899 80 L HN 0.246 nan 8.230 nan 0.000 0.434 81 Q N -2.211 117.370 119.800 -0.365 0.000 2.364 81 Q HA -0.218 4.122 4.340 0.000 0.000 0.209 81 Q C 0.992 176.587 176.000 -0.675 0.000 0.977 81 Q CA 1.592 56.857 55.803 -0.896 0.000 0.885 81 Q CB -0.535 27.758 28.738 -0.743 0.000 0.941 81 Q HN 0.583 nan 8.270 nan 0.000 0.464 82 H N 0.200 119.148 119.070 -0.203 0.000 2.529 82 H HA 0.280 4.836 4.556 0.000 0.000 0.277 82 H C 0.247 175.519 175.328 -0.092 0.000 1.004 82 H CA -0.231 55.739 56.048 -0.129 0.000 1.167 82 H CB 0.125 29.826 29.762 -0.102 0.000 1.445 82 H HN 0.206 nan 8.280 nan 0.000 0.554 83 L N 1.843 123.044 121.223 -0.037 0.000 2.559 83 L HA -0.053 4.287 4.340 0.000 0.000 0.282 83 L C 0.434 177.308 176.870 0.007 0.000 1.232 83 L CA 1.083 55.889 54.840 -0.058 0.000 0.885 83 L CB 0.396 42.330 42.059 -0.208 0.000 1.131 83 L HN 0.059 nan 8.230 nan 0.000 0.498 84 K N 2.381 122.783 120.400 0.002 0.000 2.444 84 K HA 0.377 4.697 4.320 0.000 0.000 0.252 84 K C -0.953 175.661 176.600 0.023 0.000 0.993 84 K CA -1.015 55.287 56.287 0.025 0.000 0.847 84 K CB 1.749 34.260 32.500 0.018 0.000 1.340 84 K HN 0.431 nan 8.250 nan 0.000 0.446 85 E N 0.231 120.452 120.200 0.034 0.000 2.465 85 E HA 0.008 4.358 4.350 0.000 0.000 0.260 85 E C 0.701 177.316 176.600 0.025 0.000 0.980 85 E CA 1.141 57.562 56.400 0.036 0.000 0.927 85 E CB 0.238 29.958 29.700 0.034 0.000 0.934 85 E HN 0.862 nan 8.360 nan 0.000 0.459 86 G N 3.364 112.181 108.800 0.028 0.000 2.234 86 G HA2 -0.218 3.742 3.960 0.000 0.000 0.235 86 G HA3 -0.218 3.742 3.960 0.000 0.000 0.235 86 G C -0.006 174.904 174.900 0.017 0.000 0.997 86 G CA -0.086 45.028 45.100 0.023 0.000 0.623 86 G HN 0.565 nan 8.290 nan 0.000 0.514 87 D N 1.635 122.040 120.400 0.008 0.000 2.382 87 D HA 0.430 5.070 4.640 0.000 0.000 0.240 87 D C 0.775 177.075 176.300 0.000 0.000 1.146 87 D CA 0.291 54.287 54.000 -0.006 0.000 0.897 87 D CB 0.550 41.333 40.800 -0.029 0.000 1.197 87 D HN 0.544 nan 8.370 nan 0.000 0.432 88 E N 0.227 120.426 120.200 -0.002 0.000 2.301 88 E HA 0.438 4.788 4.350 0.000 0.000 0.275 88 E C -0.622 175.974 176.600 -0.007 0.000 1.030 88 E CA -0.701 55.704 56.400 0.009 0.000 0.852 88 E CB 1.544 31.252 29.700 0.013 0.000 1.060 88 E HN 0.135 nan 8.360 nan 0.000 0.401 89 L N 2.979 124.211 121.223 0.016 0.000 2.410 89 L HA 0.393 4.733 4.340 0.000 0.000 0.270 89 L C -1.185 175.704 176.870 0.032 0.000 0.983 89 L CA -0.285 54.555 54.840 0.000 0.000 0.822 89 L CB 1.590 43.660 42.059 0.018 0.000 1.285 89 L HN 0.563 nan 8.230 nan 0.000 0.409 90 M N 4.693 124.300 119.600 0.012 0.000 2.216 90 M HA 0.570 5.050 4.480 0.000 0.000 0.356 90 M C -1.036 175.291 176.300 0.043 0.000 1.205 90 M CA -0.557 54.766 55.300 0.039 0.000 1.122 90 M CB 1.550 34.161 32.600 0.019 0.000 1.571 90 M HN 0.369 nan 8.290 nan 0.000 0.464 91 V N 1.802 121.783 119.914 0.111 0.000 2.686 91 V HA 0.364 4.484 4.120 0.000 0.000 0.306 91 V C -0.063 176.125 176.094 0.157 0.000 1.065 91 V CA -0.929 61.456 62.300 0.143 0.000 0.894 91 V CB 2.071 34.029 31.823 0.225 0.000 1.004 91 V HN 1.014 nan 8.190 nan 0.000 0.424 92 S N 4.687 120.448 115.700 0.101 0.000 2.600 92 S HA 0.343 4.813 4.470 0.000 0.000 0.265 92 S C 0.838 175.475 174.600 0.061 0.000 1.325 92 S CA -0.391 57.830 58.200 0.034 0.000 1.002 92 S CB 0.945 64.165 63.200 0.032 0.000 0.921 92 S HN 0.676 nan 8.310 nan 0.000 0.554 93 R N 0.391 120.849 120.500 -0.069 0.000 2.161 93 R HA 0.154 4.494 4.340 0.000 0.000 0.213 93 R C 0.078 176.433 176.300 0.091 0.000 1.055 93 R CA 0.721 56.804 56.100 -0.027 0.000 0.996 93 R CB -0.050 30.123 30.300 -0.211 0.000 0.901 93 R HN 0.549 nan 8.270 nan 0.000 0.456 94 K N 1.418 121.838 120.400 0.034 0.000 2.521 94 K HA 0.329 4.649 4.320 0.000 0.000 0.248 94 K C -2.594 173.987 176.600 -0.031 0.000 0.978 94 K CA -1.733 54.566 56.287 0.021 0.000 0.947 94 K CB 2.087 34.585 32.500 -0.003 0.000 1.165 94 K HN -0.150 nan 8.250 nan 0.000 0.445 95 P HA 0.165 nan 4.420 nan 0.000 0.272 95 P C -0.249 176.916 177.300 -0.226 0.000 1.230 95 P CA -0.237 62.782 63.100 -0.135 0.000 0.788 95 P CB 0.978 32.655 31.700 -0.037 0.000 0.949 96 T N -1.165 113.090 114.554 -0.498 0.000 2.671 96 T HA 0.721 5.071 4.350 0.000 0.000 0.300 96 T C -1.116 173.255 174.700 -0.548 0.000 1.238 96 T CA 0.071 61.912 62.100 -0.431 0.000 1.020 96 T CB 0.950 69.594 68.868 -0.374 0.000 1.503 96 T HN 0.713 nan 8.240 nan 0.000 0.497 97 G N -0.121 108.553 108.800 -0.209 0.000 2.326 97 G HA2 0.272 4.232 3.960 0.000 0.000 0.413 97 G HA3 0.272 4.232 3.960 0.000 0.000 0.413 97 G C 0.363 175.322 174.900 0.098 0.000 1.444 97 G CA 0.714 45.860 45.100 0.077 0.000 1.002 97 G HN 1.271 nan 8.290 nan 0.000 0.649 98 T N -1.358 113.282 114.554 0.143 0.000 3.044 98 T HA 0.235 4.585 4.350 0.000 0.000 0.250 98 T C 1.510 176.268 174.700 0.097 0.000 1.081 98 T CA 0.503 62.662 62.100 0.098 0.000 1.040 98 T CB -0.058 68.863 68.868 0.089 0.000 0.962 98 T HN 0.515 nan 8.240 nan 0.000 0.506 99 L N 3.580 124.874 121.223 0.118 0.000 2.727 99 L HA 0.413 4.753 4.340 0.000 0.000 0.237 99 L C -0.037 176.872 176.870 0.064 0.000 1.370 99 L CA -0.766 54.148 54.840 0.123 0.000 1.248 99 L CB -0.451 41.712 42.059 0.173 0.000 1.556 99 L HN 0.227 nan 8.230 nan 0.000 0.420 100 V N -4.712 115.228 119.914 0.043 0.000 2.715 100 V HA 0.364 4.485 4.120 0.000 0.000 0.310 100 V C 1.306 177.418 176.094 0.029 0.000 1.054 100 V CA -0.783 61.522 62.300 0.009 0.000 0.928 100 V CB 1.690 33.540 31.823 0.045 0.000 1.007 100 V HN 0.277 nan 8.190 nan 0.000 0.437 101 H N 1.412 120.526 119.070 0.073 0.000 2.390 101 H HA -0.116 4.440 4.556 0.000 0.000 0.298 101 H C 1.545 176.908 175.328 0.058 0.000 1.106 101 H CA 2.589 58.682 56.048 0.075 0.000 1.297 101 H CB 0.013 29.807 29.762 0.054 0.000 1.375 101 H HN 0.827 nan 8.280 nan 0.000 0.509 102 D N 0.557 121.056 120.400 0.164 0.000 2.263 102 D HA -0.099 4.541 4.640 0.000 0.000 0.208 102 D C 0.896 177.239 176.300 0.072 0.000 0.971 102 D CA 0.846 54.901 54.000 0.092 0.000 0.867 102 D CB -0.168 40.669 40.800 0.061 0.000 0.929 102 D HN 0.361 nan 8.370 nan 0.000 0.492 103 D N -0.163 120.285 120.400 0.079 0.000 2.342 103 D HA 0.130 4.770 4.640 0.000 0.000 0.221 103 D C 0.151 176.492 176.300 0.069 0.000 1.101 103 D CA -0.002 54.033 54.000 0.058 0.000 0.837 103 D CB 0.521 41.347 40.800 0.045 0.000 0.938 103 D HN 0.189 nan 8.370 nan 0.000 0.508 104 L N 1.010 122.296 121.223 0.104 0.000 2.313 104 L HA 0.364 4.705 4.340 0.000 0.000 0.283 104 L C 0.232 177.160 176.870 0.096 0.000 1.013 104 L CA -0.776 54.140 54.840 0.128 0.000 0.816 104 L CB 2.153 44.342 42.059 0.218 0.000 1.236 104 L HN -0.289 nan 8.230 nan 0.000 0.419 105 L N 4.088 125.357 121.223 0.076 0.000 2.467 105 L HA 0.186 4.526 4.340 0.000 0.000 0.270 105 L C -1.933 174.957 176.870 0.032 0.000 1.205 105 L CA -1.574 53.291 54.840 0.042 0.000 0.828 105 L CB -0.006 42.075 42.059 0.037 0.000 1.101 105 L HN 0.314 nan 8.230 nan 0.000 0.479 106 P HA 0.105 nan 4.420 nan 0.000 0.265 106 P C -0.225 177.047 177.300 -0.048 0.000 1.187 106 P CA 0.208 63.261 63.100 -0.079 0.000 0.766 106 P CB 0.679 32.329 31.700 -0.083 0.000 0.820 107 G N 1.263 110.007 108.800 -0.094 0.000 2.619 107 G HA2 0.316 4.277 3.960 0.000 0.000 0.305 107 G HA3 0.316 4.277 3.960 0.000 0.000 0.305 107 G C -0.243 174.624 174.900 -0.054 0.000 1.330 107 G CA -0.606 44.489 45.100 -0.009 0.000 0.789 107 G HN 0.275 nan 8.290 nan 0.000 0.487 108 K N -1.035 119.335 120.400 -0.051 0.000 2.313 108 K HA 0.200 4.520 4.320 0.000 0.000 0.197 108 K C -0.041 176.571 176.600 0.019 0.000 1.061 108 K CA 0.427 56.621 56.287 -0.155 0.000 0.980 108 K CB 0.443 32.658 32.500 -0.476 0.000 0.888 108 K HN 0.574 nan 8.250 nan 0.000 0.502 109 H N -0.182 119.044 119.070 0.260 0.000 2.637 109 H HA 0.360 4.916 4.556 0.000 0.000 0.363 109 H C -1.603 173.680 175.328 -0.074 0.000 1.131 109 H CA -1.100 55.001 56.048 0.088 0.000 1.183 109 H CB 2.318 32.102 29.762 0.038 0.000 1.637 109 H HN -0.143 nan 8.280 nan 0.000 0.531 110 L N 3.505 124.513 121.223 -0.359 0.000 2.316 110 L HA 0.333 4.673 4.340 0.000 0.000 0.280 110 L C -1.678 174.940 176.870 -0.420 0.000 1.006 110 L CA -0.515 53.956 54.840 -0.616 0.000 0.836 110 L CB 0.042 41.310 42.059 -1.318 0.000 1.221 110 L HN 0.544 nan 8.230 nan 0.000 0.418 111 Y N 5.469 125.663 120.300 -0.176 0.000 2.327 111 Y HA 0.481 5.031 4.550 0.000 0.000 0.336 111 Y C -0.169 175.581 175.900 -0.249 0.000 1.035 111 Y CA -0.231 57.790 58.100 -0.132 0.000 1.165 111 Y CB 1.244 39.694 38.460 -0.016 0.000 1.181 111 Y HN 0.421 nan 8.280 nan 0.000 0.494 112 L N 6.279 127.364 121.223 -0.230 0.000 2.313 112 L HA 0.386 4.726 4.340 0.000 0.000 0.273 112 L C -0.962 175.799 176.870 -0.181 0.000 1.028 112 L CA -0.312 54.143 54.840 -0.642 0.000 0.871 112 L CB 0.405 41.921 42.059 -0.905 0.000 1.242 112 L HN 0.483 nan 8.230 nan 0.000 0.434 113 L N 3.606 124.843 121.223 0.024 0.000 2.259 113 L HA 0.445 4.785 4.340 0.000 0.000 0.288 113 L C 0.325 177.422 176.870 0.379 0.000 1.051 113 L CA -0.080 54.883 54.840 0.206 0.000 0.824 113 L CB 0.986 43.126 42.059 0.136 0.000 1.206 113 L HN 0.628 nan 8.230 nan 0.000 0.429 114 S N 1.297 117.230 115.700 0.389 0.000 2.599 114 S HA 0.877 5.347 4.470 0.000 0.000 0.287 114 S C -0.373 174.407 174.600 0.300 0.000 1.105 114 S CA -0.645 57.781 58.200 0.376 0.000 0.899 114 S CB 2.344 65.813 63.200 0.449 0.000 1.100 114 S HN 0.502 nan 8.310 nan 0.000 0.482 115 T N -1.078 113.617 114.554 0.234 0.000 2.893 115 T HA 0.790 5.140 4.350 0.000 0.000 0.293 115 T C 0.915 175.745 174.700 0.218 0.000 1.027 115 T CA -0.113 62.092 62.100 0.175 0.000 0.988 115 T CB 0.709 69.634 68.868 0.095 0.000 1.043 115 T HN 2.156 nan 8.240 nan 0.000 0.461 116 G N 2.642 111.558 108.800 0.195 0.000 2.634 116 G HA2 -0.381 3.579 3.960 0.000 0.000 0.309 116 G HA3 -0.381 3.579 3.960 0.000 0.000 0.309 116 G C 1.163 176.247 174.900 0.306 0.000 1.265 116 G CA 1.530 46.768 45.100 0.229 0.000 0.998 116 G HN 2.023 nan 8.290 nan 0.000 0.551 117 T N -0.880 113.668 114.554 -0.011 0.000 3.113 117 T HA 0.276 4.626 4.350 0.000 0.000 0.263 117 T C 2.330 176.988 174.700 -0.070 0.000 1.143 117 T CA 1.410 63.327 62.100 -0.306 0.000 1.090 117 T CB -0.331 68.220 68.868 -0.529 0.000 0.922 117 T HN 1.740 nan 8.240 nan 0.000 0.521 118 G N 1.284 110.097 108.800 0.022 0.000 2.535 118 G HA2 -0.110 3.851 3.960 0.000 0.000 0.218 118 G HA3 -0.110 3.851 3.960 0.000 0.000 0.218 118 G C 1.297 176.093 174.900 -0.174 0.000 1.122 118 G CA 0.594 45.651 45.100 -0.072 0.000 0.769 118 G HN 0.586 nan 8.290 nan 0.000 0.549 119 M N 0.646 120.259 119.600 0.021 0.000 2.476 119 M HA 0.212 4.692 4.480 0.000 0.000 0.262 119 M C 2.636 178.877 176.300 -0.098 0.000 1.079 119 M CA 1.067 56.344 55.300 -0.038 0.000 1.104 119 M CB -0.048 32.415 32.600 -0.227 0.000 1.409 119 M HN 0.260 nan 8.290 nan 0.000 0.467 120 A N 2.078 124.914 122.820 0.027 0.000 1.884 120 A HA -0.173 4.148 4.320 0.000 0.000 0.219 120 A C -0.322 177.195 177.584 -0.111 0.000 1.197 120 A CA 2.080 54.137 52.037 0.034 0.000 0.637 120 A CB -2.276 16.785 19.000 0.102 0.000 0.827 120 A HN 0.493 nan 8.150 nan 0.000 0.450 121 P HA -0.116 nan 4.420 nan 0.000 0.220 121 P C 0.949 178.262 177.300 0.022 0.000 1.148 121 P CA 0.907 63.922 63.100 -0.140 0.000 0.803 121 P CB -0.267 31.299 31.700 -0.222 0.000 0.782 122 F N -0.329 119.606 119.950 -0.024 0.000 2.502 122 F HA 0.030 4.557 4.527 0.000 0.000 0.298 122 F C 2.397 178.160 175.800 -0.063 0.000 1.111 122 F CA 0.050 58.026 58.000 -0.040 0.000 1.445 122 F CB -1.721 37.264 39.000 -0.024 0.000 1.081 122 F HN -0.174 nan 8.300 nan 0.000 0.558 123 L N -1.361 119.880 121.223 0.030 0.000 2.141 123 L HA -0.177 4.163 4.340 0.000 0.000 0.209 123 L C 2.639 179.518 176.870 0.015 0.000 1.094 123 L CA 1.261 56.054 54.840 -0.078 0.000 0.763 123 L CB -0.697 41.139 42.059 -0.371 0.000 0.908 123 L HN 0.116 nan 8.230 nan 0.000 0.437 124 S N -0.453 115.264 115.700 0.028 0.000 2.357 124 S HA -0.119 4.351 4.470 0.000 0.000 0.221 124 S C 2.007 176.662 174.600 0.092 0.000 1.031 124 S CA 0.964 59.203 58.200 0.065 0.000 0.982 124 S CB -0.055 63.210 63.200 0.109 0.000 0.853 124 S HN 0.155 nan 8.310 nan 0.000 0.458 125 V N 3.552 123.526 119.914 0.102 0.000 2.324 125 V HA -0.205 3.915 4.120 0.000 0.000 0.250 125 V C 2.251 178.360 176.094 0.025 0.000 1.060 125 V CA 2.050 64.385 62.300 0.058 0.000 1.042 125 V CB -0.943 30.904 31.823 0.040 0.000 0.650 125 V HN 0.778 nan 8.190 nan 0.000 0.450 126 I N -1.825 118.790 120.570 0.074 0.000 3.176 126 I HA -0.107 4.063 4.170 0.000 0.000 0.275 126 I C 1.735 178.016 176.117 0.275 0.000 1.298 126 I CA 1.297 62.676 61.300 0.132 0.000 1.445 126 I CB -0.409 37.691 38.000 0.167 0.000 1.075 126 I HN 0.315 nan 8.210 nan 0.000 0.482 127 Q N 0.856 120.792 119.800 0.227 0.000 2.198 127 Q HA 0.157 4.498 4.340 0.000 0.000 0.209 127 Q C -0.441 175.631 176.000 0.121 0.000 0.848 127 Q CA -0.184 55.809 55.803 0.315 0.000 0.974 127 Q CB 0.464 29.438 28.738 0.395 0.000 1.115 127 Q HN 0.383 nan 8.270 nan 0.000 0.494 128 D N 0.582 120.985 120.400 0.006 0.000 2.373 128 D HA 0.159 4.799 4.640 0.000 0.000 0.227 128 D C -1.983 174.198 176.300 -0.198 0.000 1.091 128 D CA -2.364 51.638 54.000 0.003 0.000 0.840 128 D CB 1.766 42.621 40.800 0.092 0.000 1.060 128 D HN -0.181 nan 8.370 nan 0.000 0.502 129 P HA -0.169 nan 4.420 nan 0.000 0.217 129 P C 1.036 178.253 177.300 -0.138 0.000 1.148 129 P CA 0.985 63.927 63.100 -0.264 0.000 0.828 129 P CB 0.309 31.860 31.700 -0.248 0.000 0.783 130 E N -1.008 119.101 120.200 -0.153 0.000 2.160 130 E HA -0.164 4.186 4.350 0.000 0.000 0.195 130 E C 1.465 177.858 176.600 -0.344 0.000 0.991 130 E CA 1.470 57.737 56.400 -0.221 0.000 0.810 130 E CB -0.354 29.213 29.700 -0.222 0.000 0.742 130 E HN 0.163 nan 8.360 nan 0.000 0.466 131 T N -0.028 114.331 114.554 -0.326 0.000 2.684 131 T HA -0.194 4.157 4.350 0.000 0.000 0.267 131 T C 1.271 175.778 174.700 -0.322 0.000 1.036 131 T CA 1.657 63.558 62.100 -0.331 0.000 1.148 131 T CB -0.434 68.179 68.868 -0.425 0.000 0.863 131 T HN 0.330 nan 8.240 nan 0.000 0.436 132 Y N 1.450 121.723 120.300 -0.046 0.000 2.439 132 Y HA 0.073 4.623 4.550 0.000 0.000 0.292 132 Y C 2.403 178.276 175.900 -0.045 0.000 1.130 132 Y CA 0.206 58.294 58.100 -0.021 0.000 1.254 132 Y CB -0.436 37.992 38.460 -0.052 0.000 1.000 132 Y HN 0.349 nan 8.280 nan 0.000 0.554 133 E N 0.077 120.271 120.200 -0.010 0.000 2.106 133 E HA -0.131 4.219 4.350 0.000 0.000 0.192 133 E C 1.913 178.429 176.600 -0.140 0.000 0.984 133 E CA 0.849 57.212 56.400 -0.063 0.000 0.806 133 E CB -0.067 29.571 29.700 -0.104 0.000 0.750 133 E HN 0.447 nan 8.360 nan 0.000 0.458 134 R N -0.683 119.674 120.500 -0.238 0.000 2.276 134 R HA 0.102 4.442 4.340 0.000 0.000 0.196 134 R C -0.130 175.726 176.300 -0.740 0.000 0.961 134 R CA 0.363 56.167 56.100 -0.493 0.000 1.024 134 R CB 0.413 30.307 30.300 -0.676 0.000 0.940 134 R HN 0.117 nan 8.270 nan 0.000 0.480 135 Y N -0.803 119.453 120.300 -0.073 0.000 2.553 135 Y HA 0.209 4.759 4.550 0.000 0.000 0.347 135 Y C 0.849 176.759 175.900 0.016 0.000 1.019 135 Y CA -0.986 57.093 58.100 -0.035 0.000 1.032 135 Y CB 1.822 40.255 38.460 -0.045 0.000 1.284 135 Y HN -0.225 nan 8.280 nan 0.000 0.466 136 E N 0.803 121.125 120.200 0.202 0.000 2.170 136 E HA 0.056 4.406 4.350 0.000 0.000 0.191 136 E C -0.329 176.392 176.600 0.202 0.000 0.981 136 E CA 0.787 57.287 56.400 0.167 0.000 0.830 136 E CB 0.420 30.202 29.700 0.137 0.000 0.775 136 E HN 0.253 nan 8.360 nan 0.000 0.470 137 K N 0.589 121.135 120.400 0.244 0.000 2.498 137 K HA 0.443 4.763 4.320 0.000 0.000 0.254 137 K C -1.186 175.412 176.600 -0.002 0.000 0.933 137 K CA -0.711 55.643 56.287 0.111 0.000 0.806 137 K CB 2.772 35.277 32.500 0.008 0.000 1.301 137 K HN -0.207 nan 8.250 nan 0.000 0.432 138 V N 3.403 123.280 119.914 -0.061 0.000 2.483 138 V HA 0.460 4.580 4.120 0.000 0.000 0.297 138 V C -0.689 175.293 176.094 -0.185 0.000 1.027 138 V CA -0.881 61.309 62.300 -0.183 0.000 0.855 138 V CB 1.499 33.242 31.823 -0.133 0.000 0.995 138 V HN 0.557 nan 8.190 nan 0.000 0.424 139 I N 5.974 126.349 120.570 -0.324 0.000 2.382 139 I HA 0.403 4.573 4.170 0.000 0.000 0.285 139 I C -0.503 175.551 176.117 -0.105 0.000 1.007 139 I CA -0.362 60.789 61.300 -0.248 0.000 1.142 139 I CB 1.548 39.240 38.000 -0.513 0.000 1.289 139 I HN 0.432 nan 8.210 nan 0.000 0.453 140 L N 8.695 129.943 121.223 0.043 0.000 2.255 140 L HA 0.539 4.879 4.340 0.000 0.000 0.289 140 L C -0.587 176.433 176.870 0.249 0.000 1.046 140 L CA -0.116 54.801 54.840 0.128 0.000 0.816 140 L CB 0.851 43.027 42.059 0.194 0.000 1.197 140 L HN 0.333 nan 8.230 nan 0.000 0.427 141 V N 5.717 125.771 119.914 0.233 0.000 2.370 141 V HA 0.314 4.434 4.120 0.000 0.000 0.279 141 V C -0.265 176.026 176.094 0.329 0.000 1.029 141 V CA -0.525 61.945 62.300 0.284 0.000 0.870 141 V CB 1.028 33.011 31.823 0.266 0.000 0.984 141 V HN 0.755 nan 8.190 nan 0.000 0.451 142 H N 3.786 122.945 119.070 0.149 0.000 2.792 142 H HA 0.529 5.085 4.556 0.000 0.000 0.298 142 H C 0.134 175.487 175.328 0.042 0.000 1.042 142 H CA -0.549 55.585 56.048 0.144 0.000 1.300 142 H CB 1.287 31.175 29.762 0.210 0.000 1.431 142 H HN 0.815 nan 8.280 nan 0.000 0.496 143 G N 4.232 113.017 108.800 -0.026 0.000 2.325 143 G HA2 0.457 4.417 3.960 0.000 0.000 0.298 143 G HA3 0.457 4.417 3.960 0.000 0.000 0.298 143 G C -0.219 174.524 174.900 -0.263 0.000 1.134 143 G CA -0.160 44.852 45.100 -0.146 0.000 0.876 143 G HN 0.500 nan 8.290 nan 0.000 0.452 144 V N 0.468 120.193 119.914 -0.316 0.000 3.156 144 V HA 0.616 4.736 4.120 0.000 0.000 0.310 144 V C 0.775 176.701 176.094 -0.280 0.000 1.234 144 V CA -1.243 60.889 62.300 -0.281 0.000 1.065 144 V CB 1.883 33.514 31.823 -0.321 0.000 1.088 144 V HN 0.637 nan 8.190 nan 0.000 0.451 145 R N -0.576 119.749 120.500 -0.291 0.000 2.146 145 R HA 0.288 4.628 4.340 0.000 0.000 0.206 145 R C -0.572 175.243 176.300 -0.808 0.000 1.049 145 R CA 0.862 56.616 56.100 -0.576 0.000 1.029 145 R CB 0.314 30.225 30.300 -0.648 0.000 0.949 145 R HN 0.733 nan 8.270 nan 0.000 0.471 146 W N -1.036 120.202 121.300 -0.103 0.000 2.761 146 W HA 0.286 4.946 4.660 0.000 0.000 0.340 146 W C 1.007 177.440 176.519 -0.143 0.000 1.072 146 W CA -0.970 56.320 57.345 -0.092 0.000 1.215 146 W CB 0.996 30.433 29.460 -0.038 0.000 1.420 146 W HN -0.365 nan 8.180 nan 0.000 0.519 147 V N 1.394 121.359 119.914 0.084 0.000 2.380 147 V HA -0.338 3.782 4.120 0.000 0.000 0.251 147 V C 2.171 178.288 176.094 0.039 0.000 1.063 147 V CA 2.686 64.947 62.300 -0.066 0.000 1.055 147 V CB -1.066 30.772 31.823 0.026 0.000 0.657 147 V HN 0.785 nan 8.190 nan 0.000 0.455 148 S N -0.038 115.744 115.700 0.136 0.000 2.469 148 S HA -0.192 4.278 4.470 0.000 0.000 0.238 148 S C 1.548 176.253 174.600 0.175 0.000 0.998 148 S CA 1.385 59.678 58.200 0.155 0.000 0.957 148 S CB -0.491 62.793 63.200 0.141 0.000 0.764 148 S HN 0.766 nan 8.310 nan 0.000 0.514 149 E N 0.642 120.934 120.200 0.152 0.000 2.502 149 E HA 0.188 4.538 4.350 0.000 0.000 0.194 149 E C -0.017 176.660 176.600 0.129 0.000 1.062 149 E CA -0.009 56.487 56.400 0.161 0.000 0.867 149 E CB -0.140 29.642 29.700 0.136 0.000 0.888 149 E HN 0.560 nan 8.360 nan 0.000 0.510 150 L N 2.154 123.415 121.223 0.063 0.000 2.437 150 L HA 0.168 4.509 4.340 0.000 0.000 0.243 150 L C 0.472 177.360 176.870 0.029 0.000 1.346 150 L CA -0.769 54.137 54.840 0.110 0.000 1.233 150 L CB -0.403 41.685 42.059 0.048 0.000 1.436 150 L HN 0.017 nan 8.230 nan 0.000 0.416 151 A N 0.273 122.998 122.820 -0.159 0.000 2.466 151 A HA 0.134 4.454 4.320 0.000 0.000 0.238 151 A C 0.451 177.569 177.584 -0.777 0.000 1.074 151 A CA 0.147 51.574 52.037 -1.017 0.000 0.774 151 A CB -0.241 17.770 19.000 -1.649 0.000 1.015 151 A HN 0.680 nan 8.150 nan 0.000 0.498 152 Y N -1.234 118.302 120.300 -1.274 0.000 4.668 152 Y HA -0.344 4.206 4.550 0.000 0.000 0.234 152 Y C 1.866 177.674 175.900 -0.153 0.000 1.056 152 Y CA 1.000 58.822 58.100 -0.464 0.000 2.025 152 Y CB -2.109 36.104 38.460 -0.411 0.000 1.613 152 Y HN 0.880 nan 8.280 nan 0.000 0.653 153 A N 0.273 123.096 122.820 0.006 0.000 1.883 153 A HA -0.297 4.023 4.320 0.000 0.000 0.217 153 A C 1.922 179.545 177.584 0.064 0.000 1.186 153 A CA 2.385 54.466 52.037 0.074 0.000 0.624 153 A CB -0.637 18.485 19.000 0.203 0.000 0.822 153 A HN 0.639 nan 8.150 nan 0.000 0.444 154 D N -1.897 118.583 120.400 0.133 0.000 2.144 154 D HA -0.157 4.483 4.640 0.000 0.000 0.200 154 D C 1.680 178.044 176.300 0.107 0.000 0.978 154 D CA 1.345 55.418 54.000 0.120 0.000 0.833 154 D CB -0.205 40.684 40.800 0.147 0.000 0.961 154 D HN 0.443 nan 8.370 nan 0.000 0.470 155 F N 0.618 120.603 119.950 0.058 0.000 2.102 155 F HA -0.100 4.428 4.527 0.000 0.000 0.298 155 F C 1.883 177.689 175.800 0.010 0.000 1.105 155 F CA 1.380 59.423 58.000 0.072 0.000 1.239 155 F CB -0.113 38.997 39.000 0.183 0.000 0.991 155 F HN -0.011 nan 8.300 nan 0.000 0.474 156 I N 0.147 120.603 120.570 -0.190 0.000 2.252 156 I HA -0.271 3.900 4.170 0.000 0.000 0.245 156 I C 2.420 178.347 176.117 -0.316 0.000 1.102 156 I CA 1.838 62.915 61.300 -0.372 0.000 1.385 156 I CB -0.699 36.987 38.000 -0.524 0.000 1.064 156 I HN 0.349 nan 8.210 nan 0.000 0.414 157 T N -2.623 111.806 114.554 -0.209 0.000 3.051 157 T HA 0.084 4.434 4.350 0.000 0.000 0.255 157 T C 1.682 176.344 174.700 -0.064 0.000 1.085 157 T CA 0.418 62.468 62.100 -0.082 0.000 1.109 157 T CB 0.119 69.008 68.868 0.035 0.000 0.921 157 T HN 0.261 nan 8.240 nan 0.000 0.488 158 K N 0.101 120.452 120.400 -0.082 0.000 2.403 158 K HA 0.336 4.656 4.320 0.000 0.000 0.199 158 K C 2.035 178.579 176.600 -0.095 0.000 1.199 158 K CA 0.284 56.536 56.287 -0.058 0.000 0.924 158 K CB 0.478 32.973 32.500 -0.009 0.000 1.137 158 K HN 0.077 nan 8.250 nan 0.000 0.510 159 V N 1.712 121.539 119.914 -0.146 0.000 2.300 159 V HA -0.145 3.975 4.120 0.000 0.000 0.241 159 V C 2.079 178.020 176.094 -0.254 0.000 1.034 159 V CA 1.114 63.324 62.300 -0.151 0.000 1.021 159 V CB -0.290 31.515 31.823 -0.030 0.000 0.662 159 V HN 0.159 nan 8.190 nan 0.000 0.458 160 L N 1.274 122.177 121.223 -0.534 0.000 2.081 160 L HA -0.095 4.245 4.340 0.000 0.000 0.212 160 L C -0.329 176.429 176.870 -0.185 0.000 1.080 160 L CA 2.462 57.055 54.840 -0.412 0.000 0.754 160 L CB -1.671 40.029 42.059 -0.599 0.000 0.893 160 L HN 0.265 nan 8.230 nan 0.000 0.433 161 P HA -0.102 nan 4.420 nan 0.000 0.225 161 P C 0.761 178.001 177.300 -0.100 0.000 1.148 161 P CA 1.052 64.087 63.100 -0.108 0.000 0.779 161 P CB 0.017 31.665 31.700 -0.086 0.000 0.780 162 E N -2.048 118.086 120.200 -0.111 0.000 2.444 162 E HA 0.003 4.353 4.350 0.000 0.000 0.191 162 E C 0.079 176.588 176.600 -0.151 0.000 1.041 162 E CA -0.180 56.152 56.400 -0.114 0.000 0.883 162 E CB -0.975 28.663 29.700 -0.102 0.000 1.024 162 E HN 0.452 nan 8.360 nan 0.000 0.470 163 H N 1.648 120.555 119.070 -0.272 0.000 3.094 163 H HA -0.068 4.488 4.556 0.000 0.000 0.320 163 H C 1.532 176.621 175.328 -0.398 0.000 1.000 163 H CA 0.710 56.528 56.048 -0.384 0.000 1.413 163 H CB 0.662 30.000 29.762 -0.706 0.000 1.405 163 H HN 0.063 nan 8.280 nan 0.000 0.586 164 E N 3.173 122.991 120.200 -0.638 0.000 2.160 164 E HA -0.263 4.087 4.350 0.000 0.000 0.195 164 E C 0.383 176.606 176.600 -0.627 0.000 0.991 164 E CA 1.532 57.544 56.400 -0.646 0.000 0.810 164 E CB 0.098 29.273 29.700 -0.875 0.000 0.742 164 E HN 0.802 nan 8.360 nan 0.000 0.466 165 Y N -1.586 118.760 120.300 0.077 0.000 2.558 165 Y HA 0.110 4.660 4.550 0.000 0.000 0.273 165 Y C 1.061 177.031 175.900 0.116 0.000 1.100 165 Y CA 0.212 58.383 58.100 0.118 0.000 1.276 165 Y CB 0.392 38.967 38.460 0.191 0.000 1.196 165 Y HN 0.175 nan 8.280 nan 0.000 0.527 166 F N -3.268 116.809 119.950 0.212 0.000 2.815 166 F HA 0.620 5.147 4.527 0.000 0.000 0.323 166 F C 1.441 177.156 175.800 -0.141 0.000 1.151 166 F CA -0.684 57.284 58.000 -0.055 0.000 1.191 166 F CB -0.485 38.418 39.000 -0.163 0.000 1.069 166 F HN -0.114 nan 8.300 nan 0.000 0.514 167 G N 0.791 109.514 108.800 -0.127 0.000 2.442 167 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 167 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 167 G C 1.219 176.069 174.900 -0.082 0.000 1.141 167 G CA 1.317 46.352 45.100 -0.109 0.000 0.763 167 G HN 0.299 nan 8.290 nan 0.000 0.554 168 D N 0.025 120.391 120.400 -0.057 0.000 2.178 168 D HA -0.051 4.589 4.640 0.000 0.000 0.202 168 D C 2.652 178.911 176.300 -0.067 0.000 0.974 168 D CA 0.590 54.561 54.000 -0.049 0.000 0.841 168 D CB -0.073 40.711 40.800 -0.026 0.000 0.953 168 D HN 0.202 nan 8.370 nan 0.000 0.478 169 Q N 0.314 120.054 119.800 -0.101 0.000 2.119 169 Q HA -0.058 4.282 4.340 0.000 0.000 0.201 169 Q C 2.467 178.270 176.000 -0.330 0.000 0.972 169 Q CA 0.476 56.162 55.803 -0.194 0.000 0.847 169 Q CB -0.271 28.301 28.738 -0.276 0.000 0.903 169 Q HN 0.225 nan 8.270 nan 0.000 0.433 170 V N 1.408 121.103 119.914 -0.366 0.000 2.295 170 V HA -0.265 3.855 4.120 0.000 0.000 0.246 170 V C 2.264 178.307 176.094 -0.085 0.000 1.049 170 V CA 1.808 63.955 62.300 -0.254 0.000 1.024 170 V CB -0.436 31.307 31.823 -0.133 0.000 0.648 170 V HN 0.329 nan 8.190 nan 0.000 0.447 171 K N -0.223 120.135 120.400 -0.070 0.000 2.063 171 K HA -0.249 4.071 4.320 0.000 0.000 0.208 171 K C 2.249 178.843 176.600 -0.009 0.000 1.048 171 K CA 1.874 58.142 56.287 -0.031 0.000 0.928 171 K CB -0.178 32.303 32.500 -0.033 0.000 0.713 171 K HN 0.555 nan 8.250 nan 0.000 0.442 172 E N 0.846 121.038 120.200 -0.013 0.000 2.158 172 E HA -0.137 4.213 4.350 0.000 0.000 0.191 172 E C 1.262 177.886 176.600 0.040 0.000 0.982 172 E CA 1.025 57.432 56.400 0.012 0.000 0.823 172 E CB 0.344 30.051 29.700 0.012 0.000 0.766 172 E HN 0.206 nan 8.360 nan 0.000 0.468 173 K N -0.392 120.045 120.400 0.062 0.000 2.399 173 K HA 0.126 4.447 4.320 0.000 0.000 0.196 173 K C 0.146 176.831 176.600 0.141 0.000 1.117 173 K CA -0.344 56.020 56.287 0.129 0.000 0.965 173 K CB 0.647 33.297 32.500 0.250 0.000 0.983 173 K HN -0.004 nan 8.250 nan 0.000 0.531 174 L N 2.545 123.858 121.223 0.150 0.000 2.313 174 L HA 0.312 4.652 4.340 0.000 0.000 0.282 174 L C -0.741 176.187 176.870 0.096 0.000 1.092 174 L CA -0.027 54.902 54.840 0.148 0.000 0.831 174 L CB 0.350 42.515 42.059 0.177 0.000 1.159 174 L HN 0.008 nan 8.230 nan 0.000 0.442 175 I N 5.796 126.412 120.570 0.077 0.000 2.378 175 I HA 0.227 4.397 4.170 0.000 0.000 0.291 175 I C -1.270 174.962 176.117 0.191 0.000 0.992 175 I CA -0.793 60.562 61.300 0.093 0.000 1.154 175 I CB 1.391 39.396 38.000 0.008 0.000 1.315 175 I HN 0.519 nan 8.210 nan 0.000 0.448 176 Y N 7.718 128.073 120.300 0.091 0.000 2.328 176 Y HA 0.371 4.921 4.550 0.000 0.000 0.337 176 Y C -1.561 174.472 175.900 0.221 0.000 0.966 176 Y CA -1.237 56.944 58.100 0.133 0.000 1.136 176 Y CB 0.898 39.423 38.460 0.109 0.000 1.170 176 Y HN 0.452 nan 8.280 nan 0.000 0.470 177 Y N 9.725 129.927 120.300 -0.163 0.000 2.787 177 Y HA 0.497 5.048 4.550 0.000 0.000 0.352 177 Y C -2.733 173.011 175.900 -0.260 0.000 1.027 177 Y CA -3.190 54.784 58.100 -0.210 0.000 1.219 177 Y CB 0.784 39.207 38.460 -0.062 0.000 1.110 177 Y HN 0.466 nan 8.280 nan 0.000 0.614 178 P HA 0.274 nan 4.420 nan 0.000 0.275 178 P C -1.014 176.107 177.300 -0.299 0.000 1.228 178 P CA 0.010 62.878 63.100 -0.385 0.000 0.786 178 P CB 2.243 33.735 31.700 -0.346 0.000 0.927 179 L N 2.143 123.199 121.223 -0.278 0.000 2.401 179 L HA 0.565 4.905 4.340 0.000 0.000 0.266 179 L C -0.533 176.158 176.870 -0.299 0.000 0.991 179 L CA -1.051 53.645 54.840 -0.240 0.000 0.818 179 L CB 2.564 44.502 42.059 -0.202 0.000 1.321 179 L HN 0.090 nan 8.230 nan 0.000 0.413 180 V N 0.501 120.275 119.914 -0.233 0.000 2.638 180 V HA 0.324 4.445 4.120 0.000 0.000 0.306 180 V C 0.582 176.557 176.094 -0.198 0.000 1.052 180 V CA -0.197 61.917 62.300 -0.309 0.000 0.885 180 V CB 1.984 33.539 31.823 -0.447 0.000 0.999 180 V HN 0.953 nan 8.190 nan 0.000 0.424 181 T N 0.475 114.869 114.554 -0.267 0.000 3.039 181 T HA 0.105 4.455 4.350 0.000 0.000 0.250 181 T C 1.226 175.759 174.700 -0.278 0.000 1.052 181 T CA 0.106 62.066 62.100 -0.234 0.000 1.125 181 T CB 0.105 68.834 68.868 -0.232 0.000 0.908 181 T HN 0.475 nan 8.240 nan 0.000 0.473 182 R N 1.136 121.356 120.500 -0.466 0.000 2.362 182 R HA 0.429 4.770 4.340 0.000 0.000 0.227 182 R C 0.147 176.293 176.300 -0.257 0.000 0.905 182 R CA 0.200 55.986 56.100 -0.524 0.000 1.067 182 R CB 0.591 30.152 30.300 -1.232 0.000 1.078 182 R HN 0.585 nan 8.270 nan 0.000 0.516 183 E N 0.556 120.685 120.200 -0.120 0.000 2.416 183 E HA 0.371 4.721 4.350 0.000 0.000 0.273 183 E C -2.793 173.855 176.600 0.079 0.000 0.935 183 E CA -2.368 54.072 56.400 0.067 0.000 0.784 183 E CB 2.086 31.897 29.700 0.184 0.000 1.301 183 E HN -0.221 nan 8.360 nan 0.000 0.454 184 P HA 0.078 nan 4.420 nan 0.000 0.264 184 P C -1.299 176.129 177.300 0.213 0.000 1.193 184 P CA 0.450 63.617 63.100 0.112 0.000 0.763 184 P CB 0.152 31.904 31.700 0.086 0.000 0.810 185 F N 2.291 122.223 119.950 -0.030 0.000 2.678 185 F HA 0.289 4.816 4.527 0.000 0.000 0.308 185 F C 1.303 177.066 175.800 -0.061 0.000 1.118 185 F CA -1.202 56.771 58.000 -0.045 0.000 0.959 185 F CB 1.417 40.374 39.000 -0.071 0.000 1.305 185 F HN 0.242 nan 8.300 nan 0.000 0.443 186 R N 1.605 121.531 120.500 -0.956 0.000 2.127 186 R HA -0.078 4.262 4.340 0.000 0.000 0.238 186 R C -0.732 175.334 176.300 -0.389 0.000 1.134 186 R CA 1.833 57.565 56.100 -0.613 0.000 0.975 186 R CB -0.776 29.125 30.300 -0.665 0.000 0.865 186 R HN 0.618 nan 8.270 nan 0.000 0.447 187 N N 1.328 119.807 118.700 -0.367 0.000 2.524 187 N HA 0.144 4.884 4.740 0.000 0.000 0.261 187 N C -1.296 174.224 175.510 0.017 0.000 0.998 187 N CA -0.600 52.347 53.050 -0.172 0.000 0.915 187 N CB 1.565 39.784 38.487 -0.447 0.000 1.187 187 N HN 0.096 nan 8.380 nan 0.000 0.507 188 Q N 1.372 121.169 119.800 -0.005 0.000 2.235 188 Q HA 0.666 5.007 4.340 0.000 0.000 0.256 188 Q C 0.611 176.596 176.000 -0.025 0.000 0.951 188 Q CA -0.527 55.280 55.803 0.006 0.000 0.890 188 Q CB 2.187 30.926 28.738 0.002 0.000 1.279 188 Q HN 0.812 nan 8.270 nan 0.000 0.444 189 G N 1.301 110.072 108.800 -0.047 0.000 2.434 189 G HA2 -0.132 3.828 3.960 0.000 0.000 0.671 189 G HA3 -0.132 3.828 3.960 0.000 0.000 0.671 189 G C -1.255 173.611 174.900 -0.056 0.000 1.280 189 G CA -1.046 44.026 45.100 -0.047 0.000 0.975 189 G HN 0.484 nan 8.290 nan 0.000 0.510 190 R N 0.580 121.057 120.500 -0.038 0.000 2.407 190 R HA 0.372 4.712 4.340 0.000 0.000 0.303 190 R C 1.842 178.139 176.300 -0.006 0.000 0.981 190 R CA -0.084 55.997 56.100 -0.032 0.000 0.905 190 R CB 1.410 31.690 30.300 -0.034 0.000 1.099 190 R HN 0.823 nan 8.270 nan 0.000 0.459 191 Q N 1.304 121.110 119.800 0.010 0.000 2.181 191 Q HA -0.180 4.160 4.340 0.000 0.000 0.205 191 Q C 1.027 177.025 176.000 -0.004 0.000 0.980 191 Q CA 2.223 58.045 55.803 0.032 0.000 0.862 191 Q CB -0.307 28.468 28.738 0.063 0.000 0.905 191 Q HN 0.768 nan 8.270 nan 0.000 0.429 192 T N -0.258 114.290 114.554 -0.011 0.000 2.708 192 T HA -0.170 4.180 4.350 0.000 0.000 0.266 192 T C 1.339 176.031 174.700 -0.014 0.000 1.037 192 T CA 1.329 63.415 62.100 -0.024 0.000 1.146 192 T CB -0.405 68.442 68.868 -0.035 0.000 0.865 192 T HN 0.227 nan 8.240 nan 0.000 0.435 193 D N 1.727 122.121 120.400 -0.011 0.000 2.117 193 D HA 0.001 4.641 4.640 0.000 0.000 0.197 193 D C 2.158 178.461 176.300 0.004 0.000 0.987 193 D CA 0.836 54.834 54.000 -0.003 0.000 0.829 193 D CB -0.420 40.376 40.800 -0.007 0.000 0.961 193 D HN 0.376 nan 8.370 nan 0.000 0.460 194 L N -0.133 121.086 121.223 -0.008 0.000 2.201 194 L HA -0.049 4.291 4.340 0.000 0.000 0.212 194 L C 2.526 179.339 176.870 -0.094 0.000 1.105 194 L CA 0.606 55.427 54.840 -0.031 0.000 0.775 194 L CB -0.224 41.833 42.059 -0.003 0.000 0.913 194 L HN 0.003 nan 8.230 nan 0.000 0.440 195 M N -1.108 118.449 119.600 -0.072 0.000 2.236 195 M HA -0.090 4.391 4.480 0.000 0.000 0.266 195 M C 2.403 178.889 176.300 0.309 0.000 1.070 195 M CA 1.340 56.643 55.300 0.005 0.000 1.137 195 M CB -0.171 32.495 32.600 0.109 0.000 1.378 195 M HN 0.123 nan 8.290 nan 0.000 0.426 196 R N 0.066 120.678 120.500 0.186 0.000 2.096 196 R HA -0.106 4.234 4.340 0.000 0.000 0.235 196 R C 2.345 178.747 176.300 0.170 0.000 1.127 196 R CA 1.880 58.096 56.100 0.193 0.000 0.968 196 R CB -0.520 29.822 30.300 0.069 0.000 0.861 196 R HN 0.434 nan 8.270 nan 0.000 0.440 197 S N -1.123 114.641 115.700 0.106 0.000 2.496 197 S HA 0.071 4.541 4.470 0.000 0.000 0.224 197 S C 1.538 176.194 174.600 0.092 0.000 0.996 197 S CA 0.693 58.939 58.200 0.078 0.000 0.927 197 S CB 0.583 63.807 63.200 0.041 0.000 0.774 197 S HN 0.514 nan 8.310 nan 0.000 0.524 198 G N 1.342 110.221 108.800 0.131 0.000 2.195 198 G HA2 -0.332 3.628 3.960 0.000 0.000 0.246 198 G HA3 -0.332 3.628 3.960 0.000 0.000 0.246 198 G C 0.804 175.751 174.900 0.078 0.000 0.984 198 G CA 0.584 45.800 45.100 0.193 0.000 0.633 198 G HN 0.573 nan 8.290 nan 0.000 0.525 199 K N 0.627 121.023 120.400 -0.007 0.000 2.097 199 K HA 0.175 4.496 4.320 0.000 0.000 0.206 199 K C 2.375 178.889 176.600 -0.143 0.000 1.049 199 K CA 1.959 58.223 56.287 -0.038 0.000 0.933 199 K CB -0.420 32.074 32.500 -0.009 0.000 0.717 199 K HN 0.552 nan 8.250 nan 0.000 0.442 200 L N -0.264 120.762 121.223 -0.328 0.000 2.012 200 L HA -0.166 4.174 4.340 0.000 0.000 0.210 200 L C 1.761 178.243 176.870 -0.647 0.000 1.073 200 L CA 1.541 56.023 54.840 -0.597 0.000 0.748 200 L CB -0.289 41.299 42.059 -0.786 0.000 0.891 200 L HN 0.152 nan 8.230 nan 0.000 0.431 201 F N 0.081 119.937 119.950 -0.158 0.000 2.186 201 F HA -0.174 4.353 4.527 0.000 0.000 0.299 201 F C 2.578 178.307 175.800 -0.117 0.000 1.090 201 F CA 1.492 59.412 58.000 -0.134 0.000 1.307 201 F CB -0.862 38.059 39.000 -0.131 0.000 1.019 201 F HN 0.233 nan 8.300 nan 0.000 0.489 202 E N 0.590 120.816 120.200 0.044 0.000 2.077 202 E HA -0.223 4.127 4.350 0.000 0.000 0.193 202 E C 1.617 178.202 176.600 -0.024 0.000 0.989 202 E CA 1.620 58.029 56.400 0.015 0.000 0.800 202 E CB -0.105 29.604 29.700 0.015 0.000 0.746 202 E HN 0.234 nan 8.360 nan 0.000 0.452 203 D N 0.636 120.994 120.400 -0.070 0.000 2.123 203 D HA -0.173 4.467 4.640 0.000 0.000 0.196 203 D C 2.029 178.286 176.300 -0.073 0.000 0.992 203 D CA 1.592 55.562 54.000 -0.049 0.000 0.833 203 D CB -0.249 40.549 40.800 -0.004 0.000 0.954 203 D HN 0.533 nan 8.370 nan 0.000 0.455 204 I N -3.857 116.613 120.570 -0.166 0.000 3.578 204 I HA 0.280 4.450 4.170 0.000 0.000 0.295 204 I C 1.184 177.269 176.117 -0.053 0.000 1.280 204 I CA 0.607 61.835 61.300 -0.120 0.000 1.347 204 I CB -0.022 37.860 38.000 -0.197 0.000 1.051 204 I HN 0.019 nan 8.210 nan 0.000 0.460 205 G N 2.068 110.850 108.800 -0.030 0.000 2.149 205 G HA2 -0.203 3.757 3.960 0.000 0.000 0.235 205 G HA3 -0.203 3.757 3.960 0.000 0.000 0.235 205 G C -0.185 174.705 174.900 -0.016 0.000 1.018 205 G CA 0.316 45.408 45.100 -0.014 0.000 0.728 205 G HN 0.420 nan 8.290 nan 0.000 0.508 206 L N 0.287 121.510 121.223 0.001 0.000 2.303 206 L HA 0.643 4.983 4.340 0.000 0.000 0.266 206 L C -1.643 175.230 176.870 0.005 0.000 1.011 206 L CA -2.534 52.291 54.840 -0.026 0.000 0.818 206 L CB 2.018 44.026 42.059 -0.085 0.000 1.326 206 L HN -0.055 nan 8.230 nan 0.000 0.435 207 P HA 0.254 nan 4.420 nan 0.000 0.275 207 P C -2.716 174.405 177.300 -0.298 0.000 1.266 207 P CA -1.396 61.646 63.100 -0.097 0.000 0.793 207 P CB -0.457 31.209 31.700 -0.056 0.000 1.074 208 P HA 0.146 nan 4.420 nan 0.000 0.270 208 P C 0.092 176.896 177.300 -0.827 0.000 1.223 208 P CA 0.198 62.778 63.100 -0.865 0.000 0.785 208 P CB 0.340 31.695 31.700 -0.575 0.000 0.923 209 M N 1.932 120.816 119.600 -1.194 0.000 2.243 209 M HA 0.154 4.634 4.480 0.000 0.000 0.341 209 M C 0.686 176.752 176.300 -0.390 0.000 1.130 209 M CA 0.439 55.343 55.300 -0.661 0.000 1.162 209 M CB -0.058 32.178 32.600 -0.607 0.000 1.497 209 M HN 0.437 nan 8.290 nan 0.000 0.456 210 N N 1.178 119.787 118.700 -0.152 0.000 2.416 210 N HA 0.499 5.239 4.740 0.000 0.000 0.276 210 N C -2.837 172.681 175.510 0.013 0.000 1.261 210 N CA -1.674 51.339 53.050 -0.062 0.000 0.790 210 N CB 1.168 39.616 38.487 -0.065 0.000 1.554 210 N HN 0.082 nan 8.380 nan 0.000 0.481 211 P HA -0.052 nan 4.420 nan 0.000 0.225 211 P C 0.574 177.903 177.300 0.048 0.000 1.148 211 P CA 1.119 64.258 63.100 0.064 0.000 0.779 211 P CB 0.304 32.042 31.700 0.064 0.000 0.780 212 Q N -0.816 118.997 119.800 0.022 0.000 2.163 212 Q HA -0.054 4.286 4.340 0.000 0.000 0.198 212 Q C 1.440 177.440 176.000 0.000 0.000 0.954 212 Q CA 1.302 57.110 55.803 0.008 0.000 0.851 212 Q CB -0.458 28.276 28.738 -0.007 0.000 0.928 212 Q HN 0.247 nan 8.270 nan 0.000 0.459 213 D N -0.130 120.265 120.400 -0.008 0.000 2.338 213 D HA 0.041 4.681 4.640 0.000 0.000 0.208 213 D C -0.344 175.962 176.300 0.011 0.000 0.997 213 D CA 0.431 54.400 54.000 -0.051 0.000 0.880 213 D CB 0.343 41.075 40.800 -0.114 0.000 0.980 213 D HN 0.169 nan 8.370 nan 0.000 0.509 214 D N 1.507 121.969 120.400 0.104 0.000 2.193 214 D HA 0.313 4.953 4.640 0.000 0.000 0.244 214 D C 0.356 176.789 176.300 0.223 0.000 1.064 214 D CA -0.290 53.843 54.000 0.222 0.000 0.845 214 D CB 1.931 42.867 40.800 0.225 0.000 1.148 214 D HN -0.216 nan 8.370 nan 0.000 0.464 215 R N 0.568 121.229 120.500 0.269 0.000 2.892 215 R HA 0.878 5.218 4.340 0.000 0.000 0.265 215 R C -0.794 175.630 176.300 0.208 0.000 1.025 215 R CA -1.031 55.210 56.100 0.235 0.000 0.982 215 R CB 2.048 32.507 30.300 0.265 0.000 1.185 215 R HN 0.535 nan 8.270 nan 0.000 0.484 216 A N 1.352 124.287 122.820 0.192 0.000 2.606 216 A HA 0.746 5.066 4.320 0.000 0.000 0.293 216 A C -1.259 176.409 177.584 0.139 0.000 1.082 216 A CA -0.709 51.413 52.037 0.140 0.000 0.685 216 A CB 1.818 20.892 19.000 0.123 0.000 1.284 216 A HN 0.560 nan 8.150 nan 0.000 0.408 217 M N 1.686 121.311 119.600 0.042 0.000 2.326 217 M HA 0.535 5.015 4.480 0.000 0.000 0.306 217 M C -1.280 175.166 176.300 0.244 0.000 1.054 217 M CA -0.083 55.303 55.300 0.143 0.000 0.922 217 M CB 1.861 34.516 32.600 0.092 0.000 1.632 217 M HN 0.559 nan 8.290 nan 0.000 0.436 218 I N 1.838 122.608 120.570 0.332 0.000 2.433 218 I HA 0.494 4.664 4.170 0.000 0.000 0.292 218 I C -0.977 175.308 176.117 0.280 0.000 1.001 218 I CA -0.700 60.779 61.300 0.298 0.000 1.119 218 I CB 1.998 40.099 38.000 0.168 0.000 1.289 218 I HN 0.676 nan 8.210 nan 0.000 0.438 219 C N 5.259 124.705 119.300 0.243 0.000 2.505 219 C HA 0.918 5.378 4.460 0.000 0.000 0.342 219 C C 0.095 175.093 174.990 0.013 0.000 1.121 219 C CA 0.130 59.160 59.018 0.021 0.000 1.306 219 C CB -0.032 27.543 27.740 -0.275 0.000 1.897 219 C HN 1.068 nan 8.230 nan 0.000 0.446 220 G N 3.064 111.839 108.800 -0.041 0.000 2.490 220 G HA2 0.576 4.536 3.960 0.000 0.000 0.308 220 G HA3 0.576 4.536 3.960 0.000 0.000 0.308 220 G C -0.518 174.251 174.900 -0.219 0.000 1.286 220 G CA 0.259 45.332 45.100 -0.045 0.000 0.825 220 G HN 1.469 nan 8.290 nan 0.000 0.479 221 S N -0.072 115.460 115.700 -0.280 0.000 2.580 221 S HA 0.325 4.796 4.470 0.000 0.000 0.266 221 S C -1.418 172.954 174.600 -0.381 0.000 1.354 221 S CA 0.021 57.833 58.200 -0.646 0.000 1.008 221 S CB 1.582 64.546 63.200 -0.395 0.000 0.898 221 S HN 0.226 nan 8.310 nan 0.000 0.555 222 P HA -0.132 nan 4.420 nan 0.000 0.216 222 P C 1.863 179.085 177.300 -0.130 0.000 1.150 222 P CA 1.807 64.778 63.100 -0.215 0.000 0.843 222 P CB -0.203 31.383 31.700 -0.191 0.000 0.787 223 S N -1.333 114.297 115.700 -0.116 0.000 2.383 223 S HA -0.150 4.320 4.470 0.000 0.000 0.227 223 S C 1.975 176.542 174.600 -0.055 0.000 1.026 223 S CA 0.965 59.127 58.200 -0.064 0.000 0.981 223 S CB -1.400 61.776 63.200 -0.040 0.000 0.818 223 S HN -0.015 nan 8.310 nan 0.000 0.472 224 M N 1.722 121.283 119.600 -0.064 0.000 2.117 224 M HA 0.018 4.498 4.480 0.000 0.000 0.262 224 M C 2.030 178.309 176.300 -0.035 0.000 1.065 224 M CA 1.456 56.733 55.300 -0.040 0.000 1.114 224 M CB -0.984 31.600 32.600 -0.028 0.000 1.361 224 M HN 0.410 nan 8.290 nan 0.000 0.408 225 L N -0.093 121.102 121.223 -0.047 0.000 2.017 225 L HA -0.239 4.101 4.340 0.000 0.000 0.208 225 L C 2.326 179.192 176.870 -0.008 0.000 1.073 225 L CA 1.554 56.384 54.840 -0.016 0.000 0.745 225 L CB -0.861 41.183 42.059 -0.024 0.000 0.894 225 L HN 0.365 nan 8.230 nan 0.000 0.432 226 E N -0.069 120.117 120.200 -0.023 0.000 2.051 226 E HA -0.281 4.069 4.350 0.000 0.000 0.192 226 E C 2.098 178.681 176.600 -0.028 0.000 0.991 226 E CA 1.418 57.808 56.400 -0.017 0.000 0.799 226 E CB -0.056 29.629 29.700 -0.025 0.000 0.748 226 E HN 0.465 nan 8.360 nan 0.000 0.449 227 E N 0.190 120.367 120.200 -0.037 0.000 2.072 227 E HA -0.147 4.203 4.350 0.000 0.000 0.191 227 E C 1.878 178.434 176.600 -0.073 0.000 0.985 227 E CA 1.538 57.909 56.400 -0.049 0.000 0.801 227 E CB 0.152 29.827 29.700 -0.041 0.000 0.750 227 E HN 0.120 nan 8.360 nan 0.000 0.452 228 T N 0.003 114.516 114.554 -0.067 0.000 2.821 228 T HA -0.079 4.271 4.350 0.000 0.000 0.267 228 T C 2.057 176.653 174.700 -0.174 0.000 1.046 228 T CA 1.116 63.155 62.100 -0.101 0.000 1.139 228 T CB -0.157 68.676 68.868 -0.058 0.000 0.871 228 T HN 0.053 nan 8.240 nan 0.000 0.454 229 S N 1.471 117.103 115.700 -0.113 0.000 2.370 229 S HA -0.061 4.409 4.470 0.000 0.000 0.226 229 S C 2.586 177.108 174.600 -0.130 0.000 1.033 229 S CA 1.006 59.142 58.200 -0.107 0.000 1.011 229 S CB -0.551 62.721 63.200 0.119 0.000 0.852 229 S HN 0.608 nan 8.310 nan 0.000 0.457 230 A N 0.950 123.709 122.820 -0.101 0.000 1.933 230 A HA -0.045 4.276 4.320 0.000 0.000 0.218 230 A C 2.312 179.761 177.584 -0.224 0.000 1.175 230 A CA 1.433 53.401 52.037 -0.115 0.000 0.628 230 A CB -0.788 18.162 19.000 -0.084 0.000 0.814 230 A HN 0.354 nan 8.150 nan 0.000 0.444 231 V N 0.233 119.975 119.914 -0.287 0.000 2.307 231 V HA -0.241 3.879 4.120 0.000 0.000 0.245 231 V C 2.547 178.159 176.094 -0.803 0.000 1.045 231 V CA 1.873 63.885 62.300 -0.481 0.000 1.024 231 V CB -0.762 30.847 31.823 -0.358 0.000 0.651 231 V HN 0.574 nan 8.190 nan 0.000 0.449 232 L N -0.177 120.697 121.223 -0.582 0.000 2.083 232 L HA -0.182 4.158 4.340 0.000 0.000 0.209 232 L C 2.348 179.020 176.870 -0.331 0.000 1.083 232 L CA 1.512 56.039 54.840 -0.522 0.000 0.752 232 L CB -0.852 40.795 42.059 -0.686 0.000 0.899 232 L HN 0.346 nan 8.230 nan 0.000 0.433 233 D N -0.170 120.096 120.400 -0.224 0.000 2.178 233 D HA -0.154 4.486 4.640 0.000 0.000 0.201 233 D C 2.370 178.608 176.300 -0.103 0.000 0.980 233 D CA 1.628 55.595 54.000 -0.056 0.000 0.842 233 D CB -0.076 40.721 40.800 -0.006 0.000 0.948 233 D HN 0.339 nan 8.370 nan 0.000 0.472 234 S N -0.278 115.268 115.700 -0.256 0.000 2.474 234 S HA -0.117 4.354 4.470 0.000 0.000 0.235 234 S C 1.465 176.053 174.600 -0.020 0.000 0.997 234 S CA 0.426 58.513 58.200 -0.189 0.000 0.949 234 S CB -0.437 62.599 63.200 -0.274 0.000 0.766 234 S HN 0.068 nan 8.310 nan 0.000 0.517 235 F N 1.655 121.585 119.950 -0.032 0.000 2.765 235 F HA 0.475 5.002 4.527 0.000 0.000 0.302 235 F C 2.082 177.866 175.800 -0.027 0.000 1.111 235 F CA -0.768 57.203 58.000 -0.048 0.000 1.359 235 F CB -0.549 38.397 39.000 -0.090 0.000 1.097 235 F HN 0.406 nan 8.300 nan 0.000 0.577 236 G N 0.124 109.009 108.800 0.142 0.000 2.179 236 G HA2 -0.244 3.717 3.960 0.000 0.000 0.220 236 G HA3 -0.244 3.717 3.960 0.000 0.000 0.220 236 G C 0.057 175.025 174.900 0.113 0.000 0.990 236 G CA -0.425 44.736 45.100 0.102 0.000 0.646 236 G HN 0.148 nan 8.290 nan 0.000 0.517 237 L N 0.951 122.263 121.223 0.149 0.000 2.439 237 L HA 0.516 4.857 4.340 0.000 0.000 0.269 237 L C 0.780 177.801 176.870 0.252 0.000 1.179 237 L CA 0.554 55.518 54.840 0.207 0.000 0.828 237 L CB 0.798 43.012 42.059 0.257 0.000 1.106 237 L HN 0.105 nan 8.230 nan 0.000 0.467 238 K N 3.410 123.923 120.400 0.189 0.000 2.323 238 K HA 0.451 4.771 4.320 0.000 0.000 0.259 238 K C -0.570 175.944 176.600 -0.143 0.000 0.947 238 K CA -0.805 55.521 56.287 0.065 0.000 0.819 238 K CB 2.215 34.728 32.500 0.022 0.000 1.109 238 K HN 0.469 nan 8.250 nan 0.000 0.429 239 I N 1.641 121.940 120.570 -0.451 0.000 2.836 239 I HA -0.056 4.114 4.170 0.000 0.000 0.285 239 I C 0.522 176.420 176.117 -0.364 0.000 1.174 239 I CA 0.421 61.203 61.300 -0.863 0.000 1.405 239 I CB 1.011 38.496 38.000 -0.859 0.000 1.385 239 I HN 0.623 nan 8.210 nan 0.000 0.594 240 S N 7.835 123.357 115.700 -0.297 0.000 2.516 240 S HA 0.208 4.678 4.470 0.000 0.000 0.282 240 S C -1.189 173.338 174.600 -0.121 0.000 1.286 240 S CA -1.014 57.104 58.200 -0.137 0.000 1.066 240 S CB 0.835 63.987 63.200 -0.081 0.000 0.884 240 S HN 0.545 nan 8.310 nan 0.000 0.491 241 P HA -0.034 nan 4.420 nan 0.000 0.223 241 P C 0.122 177.398 177.300 -0.040 0.000 1.151 241 P CA 0.852 63.917 63.100 -0.059 0.000 0.787 241 P CB -0.140 31.535 31.700 -0.041 0.000 0.788 242 R N -2.499 117.983 120.500 -0.030 0.000 2.765 242 R HA 0.321 4.661 4.340 0.000 0.000 0.277 242 R C -0.675 175.622 176.300 -0.005 0.000 1.028 242 R CA -1.056 55.036 56.100 -0.013 0.000 0.860 242 R CB -0.086 30.209 30.300 -0.007 0.000 1.270 242 R HN -0.168 nan 8.270 nan 0.000 0.484 243 M N 1.565 121.170 119.600 0.008 0.000 2.261 243 M HA 0.113 4.593 4.480 0.000 0.000 0.350 243 M C 0.885 177.191 176.300 0.010 0.000 1.343 243 M CA 3.030 58.339 55.300 0.015 0.000 1.003 243 M CB 0.094 32.707 32.600 0.022 0.000 1.848 243 M HN 1.040 nan 8.290 nan 0.000 0.456 244 G N 3.626 112.434 108.800 0.012 0.000 2.234 244 G HA2 -0.245 3.715 3.960 0.000 0.000 0.235 244 G HA3 -0.245 3.715 3.960 0.000 0.000 0.235 244 G C -0.217 174.687 174.900 0.006 0.000 0.997 244 G CA 0.347 45.453 45.100 0.010 0.000 0.623 244 G HN 0.711 nan 8.290 nan 0.000 0.514 245 E N 2.126 122.326 120.200 0.001 0.000 2.063 245 E HA 0.585 4.935 4.350 0.000 0.000 0.265 245 E C -2.411 174.186 176.600 -0.005 0.000 0.919 245 E CA -2.451 53.947 56.400 -0.004 0.000 0.756 245 E CB 1.207 30.900 29.700 -0.011 0.000 1.120 245 E HN 0.218 nan 8.360 nan 0.000 0.414 246 P HA 0.184 nan 4.420 nan 0.000 0.265 246 P C -0.268 177.032 177.300 -0.001 0.000 1.187 246 P CA 0.192 63.298 63.100 0.010 0.000 0.766 246 P CB 1.118 32.828 31.700 0.016 0.000 0.820 247 G N 1.254 110.056 108.800 0.002 0.000 2.870 247 G HA2 0.249 4.209 3.960 0.000 0.000 0.299 247 G HA3 0.249 4.209 3.960 0.000 0.000 0.299 247 G C -0.302 174.617 174.900 0.033 0.000 1.324 247 G CA -0.425 44.666 45.100 -0.014 0.000 0.808 247 G HN 0.253 nan 8.290 nan 0.000 0.535 248 D N -1.144 119.284 120.400 0.047 0.000 2.271 248 D HA 0.164 4.804 4.640 0.000 0.000 0.206 248 D C 0.246 176.701 176.300 0.258 0.000 0.967 248 D CA 1.319 55.412 54.000 0.156 0.000 0.867 248 D CB 0.159 41.082 40.800 0.205 0.000 0.960 248 D HN 0.432 nan 8.370 nan 0.000 0.509 249 Y N -1.515 118.825 120.300 0.067 0.000 2.625 249 Y HA 0.630 5.180 4.550 0.000 0.000 0.338 249 Y C -1.680 174.258 175.900 0.063 0.000 1.123 249 Y CA -1.439 56.702 58.100 0.069 0.000 1.046 249 Y CB 0.919 39.417 38.460 0.064 0.000 1.299 249 Y HN -0.327 nan 8.280 nan 0.000 0.464 250 L N 3.816 125.182 121.223 0.239 0.000 2.371 250 L HA 0.757 5.097 4.340 0.000 0.000 0.262 250 L C -0.693 176.314 176.870 0.228 0.000 1.006 250 L CA -1.191 53.730 54.840 0.135 0.000 0.818 250 L CB 2.566 44.696 42.059 0.119 0.000 1.354 250 L HN 0.865 nan 8.230 nan 0.000 0.415 251 I N -1.169 119.494 120.570 0.155 0.000 2.865 251 I HA 0.770 4.940 4.170 0.000 0.000 0.302 251 I C -1.380 174.791 176.117 0.090 0.000 1.140 251 I CA -0.412 60.981 61.300 0.154 0.000 1.021 251 I CB 2.607 40.700 38.000 0.155 0.000 1.233 251 I HN 0.729 nan 8.210 nan 0.000 0.427 252 E N 3.644 123.879 120.200 0.058 0.000 2.354 252 E HA 0.416 4.766 4.350 0.000 0.000 0.283 252 E C -1.396 175.161 176.600 -0.072 0.000 0.938 252 E CA -0.854 55.547 56.400 0.000 0.000 0.777 252 E CB 2.218 31.929 29.700 0.018 0.000 1.222 252 E HN 0.691 nan 8.360 nan 0.000 0.423 253 R N 1.922 122.347 120.500 -0.125 0.000 2.442 253 R HA 0.234 4.574 4.340 0.000 0.000 0.291 253 R C 0.694 176.856 176.300 -0.230 0.000 1.069 253 R CA 0.618 56.596 56.100 -0.203 0.000 1.022 253 R CB 0.830 30.993 30.300 -0.228 0.000 0.976 253 R HN 0.586 nan 8.270 nan 0.000 0.443 254 A N 4.274 126.951 122.820 -0.239 0.000 2.119 254 A HA 0.056 4.376 4.320 0.000 0.000 0.216 254 A C 0.272 177.839 177.584 -0.029 0.000 1.152 254 A CA 0.853 52.808 52.037 -0.137 0.000 0.708 254 A CB -0.296 18.691 19.000 -0.022 0.000 0.805 254 A HN 0.715 nan 8.150 nan 0.000 0.460 255 F N -5.513 114.333 119.950 -0.174 0.000 2.944 255 F HA 0.594 5.122 4.527 0.000 0.000 0.324 255 F C -1.504 174.224 175.800 -0.120 0.000 1.151 255 F CA -1.486 56.414 58.000 -0.168 0.000 0.883 255 F CB 0.699 39.607 39.000 -0.152 0.000 1.341 255 F HN -0.189 nan 8.300 nan 0.000 0.456 256 V N 1.025 121.014 119.914 0.125 0.000 2.823 256 V HA 0.445 4.565 4.120 0.000 0.000 0.312 256 V C -0.836 175.386 176.094 0.214 0.000 1.072 256 V CA -0.799 61.515 62.300 0.023 0.000 0.937 256 V CB 1.929 33.742 31.823 -0.016 0.000 1.013 256 V HN 0.696 nan 8.190 nan 0.000 0.430 257 E N 3.579 123.857 120.200 0.129 0.000 2.129 257 E HA 0.313 4.663 4.350 0.000 0.000 0.283 257 E C -0.412 176.233 176.600 0.075 0.000 1.080 257 E CA -0.110 56.380 56.400 0.150 0.000 0.867 257 E CB 1.065 30.833 29.700 0.113 0.000 1.056 257 E HN 0.504 nan 8.360 nan 0.000 0.404 258 K N 0.000 120.440 120.400 0.067 0.000 2.780 258 K HA 0.000 4.320 4.320 0.000 0.000 0.191 258 K CA 0.000 56.309 56.287 0.037 0.000 0.838 258 K CB 0.000 32.519 32.500 0.031 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543