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 3kbp_1_C DATA FIRST_RESID 9 DATA SEQUENCE RDMPLDSDVF RVPPGYNAPQ QVHITQGDLV GRAMIISWVT MDEPGSSAVR DATA SEQUENCE YWSEKNGRKR IAKGKMSTYR FFNYSSGFIH HTTIRKLKYN TKYYYEVGLR DATA SEQUENCE NTTRRFSFIT PPQTGLDVPY TFGLIGDLGQ SFDSNTTLSH YELSPKKGQT DATA SEQUENCE VLFVGDLSYA DRYPNHDNVR WDTWGRFTER SVAYQPWIWT AGNHEIEFAP DATA SEQUENCE EINETEPFKP FSYRYHVPYE ASQSTSPFWY SIKRASAHII VLSSYSAYGR DATA SEQUENCE GTPQYTWLKK ELRKVKRSET PWLIVLMHSP LYNSYNHHFM EGEAMRTKFE DATA SEQUENCE AWFVKYKVDV VFAGHVHAYE RSERVSNIAY KITDGLCTPV KDQSAPVYIT DATA SEQUENCE IGDAGNYGVI DSNMIQPQPE YSAFREASFG HGMFDIKNRT HAHFSWNRNQ DATA SEQUENCE DGVAVEADSV WFFNRHWYPV DDST 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.362 176.300 0.103 0.000 0.893 9 R CA 0.000 56.219 56.100 0.198 0.000 0.921 9 R CB 0.000 30.397 30.300 0.161 0.000 0.687 10 D N 2.288 122.698 120.400 0.016 0.000 2.455 10 D HA 0.102 4.742 4.640 -0.000 0.000 0.241 10 D C 0.401 176.510 176.300 -0.320 0.000 1.138 10 D CA 0.670 54.614 54.000 -0.092 0.000 0.877 10 D CB 0.726 41.568 40.800 0.070 0.000 1.187 10 D HN 0.003 nan 8.370 nan 0.000 0.451 11 M N 4.622 123.853 119.600 -0.614 0.000 2.246 11 M HA 0.125 4.604 4.480 -0.000 0.000 0.350 11 M C -1.790 174.442 176.300 -0.113 0.000 1.406 11 M CA -1.165 53.648 55.300 -0.812 0.000 1.089 11 M CB 0.545 32.606 32.600 -0.899 0.000 1.782 11 M HN 0.103 nan 8.290 nan 0.000 0.457 12 P HA 0.008 nan 4.420 nan 0.000 0.271 12 P C 0.433 177.887 177.300 0.258 0.000 1.244 12 P CA -0.130 63.047 63.100 0.129 0.000 0.793 12 P CB 0.829 32.600 31.700 0.119 0.000 0.984 13 L N 0.354 121.691 121.223 0.190 0.000 2.083 13 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 13 L C 2.191 179.214 176.870 0.255 0.000 1.083 13 L CA 1.939 56.898 54.840 0.197 0.000 0.752 13 L CB -0.997 41.098 42.059 0.060 0.000 0.899 13 L HN 0.486 nan 8.230 nan 0.000 0.433 14 D N -0.889 119.610 120.400 0.165 0.000 2.310 14 D HA -0.099 4.541 4.640 -0.000 0.000 0.212 14 D C 0.733 177.097 176.300 0.107 0.000 0.965 14 D CA 0.235 54.311 54.000 0.126 0.000 0.879 14 D CB -0.274 40.578 40.800 0.087 0.000 0.921 14 D HN 0.158 nan 8.370 nan 0.000 0.510 15 S N 2.788 118.534 115.700 0.077 0.000 2.953 15 S HA -0.105 4.365 4.470 -0.000 0.000 0.348 15 S C 1.287 175.830 174.600 -0.094 0.000 1.215 15 S CA 0.405 58.549 58.200 -0.093 0.000 1.019 15 S CB 0.639 63.594 63.200 -0.407 0.000 0.726 15 S HN 0.405 nan 8.310 nan 0.000 0.503 16 D N 3.126 123.489 120.400 -0.062 0.000 2.239 16 D HA -0.150 4.490 4.640 -0.000 0.000 0.202 16 D C 1.595 177.873 176.300 -0.037 0.000 0.993 16 D CA 0.988 54.975 54.000 -0.022 0.000 0.874 16 D CB -0.397 40.399 40.800 -0.008 0.000 0.922 16 D HN 0.392 nan 8.370 nan 0.000 0.464 17 V N -0.451 119.360 119.914 -0.172 0.000 2.427 17 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 17 V C 1.493 177.577 176.094 -0.017 0.000 1.051 17 V CA 1.086 63.288 62.300 -0.163 0.000 1.048 17 V CB -0.606 30.983 31.823 -0.389 0.000 0.666 17 V HN 0.001 nan 8.190 nan 0.000 0.456 18 F N 0.878 120.848 119.950 0.034 0.000 2.804 18 F HA 0.327 4.854 4.527 0.000 0.000 0.303 18 F C 1.330 177.164 175.800 0.057 0.000 1.154 18 F CA -0.626 57.403 58.000 0.048 0.000 1.401 18 F CB -0.982 38.025 39.000 0.011 0.000 1.106 18 F HN 0.054 nan 8.300 nan 0.000 0.568 19 R N 0.355 120.978 120.500 0.205 0.000 2.570 19 R HA 0.198 4.538 4.340 -0.000 0.000 0.277 19 R C -0.109 176.274 176.300 0.138 0.000 1.039 19 R CA -0.225 55.963 56.100 0.147 0.000 1.065 19 R CB 0.999 31.360 30.300 0.103 0.000 0.964 19 R HN -0.004 nan 8.270 nan 0.000 0.428 20 V N 5.901 125.883 119.914 0.113 0.000 2.461 20 V HA 0.255 4.375 4.120 -0.000 0.000 0.275 20 V C -1.831 174.316 176.094 0.088 0.000 1.047 20 V CA -2.114 60.246 62.300 0.101 0.000 0.955 20 V CB 1.068 32.940 31.823 0.083 0.000 0.988 20 V HN 0.700 nan 8.190 nan 0.000 0.471 21 P HA 0.178 nan 4.420 nan 0.000 0.262 21 P C -2.626 174.713 177.300 0.065 0.000 1.182 21 P CA -0.683 62.465 63.100 0.080 0.000 0.761 21 P CB -0.006 31.748 31.700 0.091 0.000 0.795 22 P HA 0.296 nan 4.420 nan 0.000 0.271 22 P C 0.121 177.454 177.300 0.055 0.000 1.218 22 P CA 0.490 63.623 63.100 0.055 0.000 0.780 22 P CB 0.741 32.469 31.700 0.047 0.000 0.901 23 G N 1.129 109.971 108.800 0.070 0.000 2.453 23 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.665 23 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.665 23 G C -1.861 173.110 174.900 0.119 0.000 1.411 23 G CA -1.009 44.144 45.100 0.088 0.000 0.889 23 G HN 0.546 nan 8.290 nan 0.000 0.651 24 Y N 2.989 123.312 120.300 0.038 0.000 2.436 24 Y HA 0.455 5.005 4.550 -0.000 0.000 0.336 24 Y C 1.279 177.214 175.900 0.059 0.000 1.049 24 Y CA 0.867 58.995 58.100 0.046 0.000 1.294 24 Y CB 0.343 38.826 38.460 0.038 0.000 1.179 24 Y HN 0.991 nan 8.280 nan 0.000 0.520 25 N N 3.739 122.091 118.700 -0.580 0.000 2.708 25 N HA -0.218 4.522 4.740 -0.000 0.000 0.255 25 N C -1.309 174.134 175.510 -0.111 0.000 1.046 25 N CA 0.224 53.013 53.050 -0.435 0.000 0.715 25 N CB -0.737 37.394 38.487 -0.594 0.000 0.895 25 N HN 0.788 nan 8.380 nan 0.000 0.545 26 A N 2.029 124.825 122.820 -0.041 0.000 2.309 26 A HA 0.409 4.729 4.320 -0.000 0.000 0.290 26 A C -1.910 175.712 177.584 0.064 0.000 1.206 26 A CA -1.093 50.958 52.037 0.022 0.000 0.850 26 A CB 0.512 19.535 19.000 0.038 0.000 1.118 26 A HN 0.254 nan 8.150 nan 0.000 0.523 27 P HA 0.008 nan 4.420 nan 0.000 0.258 27 P C -0.617 176.788 177.300 0.174 0.000 1.187 27 P CA 0.619 63.809 63.100 0.150 0.000 0.767 27 P CB 0.312 31.955 31.700 -0.095 0.000 0.770 28 Q N 1.853 121.781 119.800 0.213 0.000 2.418 28 Q HA 0.377 4.717 4.340 -0.000 0.000 0.276 28 Q C -0.175 175.949 176.000 0.205 0.000 1.081 28 Q CA -0.991 54.922 55.803 0.183 0.000 0.864 28 Q CB 1.010 29.832 28.738 0.139 0.000 1.384 28 Q HN 0.281 nan 8.270 nan 0.000 0.467 29 Q N -1.297 118.606 119.800 0.171 0.000 2.481 29 Q HA -0.138 4.202 4.340 -0.000 0.000 0.272 29 Q C -0.699 175.444 176.000 0.238 0.000 1.157 29 Q CA 0.483 56.387 55.803 0.168 0.000 0.935 29 Q CB -2.006 26.822 28.738 0.149 0.000 1.338 29 Q HN 0.492 nan 8.270 nan 0.000 0.494 30 V N 1.467 121.469 119.914 0.146 0.000 2.673 30 V HA 0.124 4.244 4.120 -0.000 0.000 0.303 30 V C 0.343 176.470 176.094 0.056 0.000 1.046 30 V CA 1.157 63.472 62.300 0.025 0.000 1.126 30 V CB 0.111 31.706 31.823 -0.379 0.000 0.934 30 V HN 0.469 nan 8.190 nan 0.000 0.487 31 H N 2.777 121.802 119.070 -0.075 0.000 3.129 31 H HA 0.704 5.260 4.556 -0.000 0.000 0.342 31 H C -0.943 174.405 175.328 0.033 0.000 1.092 31 H CA -1.053 54.982 56.048 -0.021 0.000 1.310 31 H CB 0.897 30.721 29.762 0.104 0.000 1.932 31 H HN 0.641 nan 8.280 nan 0.000 0.507 32 I N 0.367 120.979 120.570 0.069 0.000 3.023 32 I HA 0.951 5.121 4.170 -0.000 0.000 0.312 32 I C -1.168 175.008 176.117 0.099 0.000 1.056 32 I CA -0.787 60.497 61.300 -0.027 0.000 1.033 32 I CB 2.636 40.537 38.000 -0.166 0.000 1.233 32 I HN 0.756 nan 8.210 nan 0.000 0.462 33 T N 0.937 115.498 114.554 0.012 0.000 2.749 33 T HA 0.186 4.536 4.350 -0.000 0.000 0.310 33 T C -1.095 173.571 174.700 -0.056 0.000 1.496 33 T CA -0.640 61.491 62.100 0.052 0.000 1.006 33 T CB 1.462 70.430 68.868 0.168 0.000 1.457 33 T HN 0.781 nan 8.240 nan 0.000 0.497 34 Q N 0.259 120.048 119.800 -0.018 0.000 2.289 34 Q HA 0.404 4.744 4.340 -0.000 0.000 0.273 34 Q C 1.090 177.039 176.000 -0.085 0.000 1.029 34 Q CA 0.307 56.074 55.803 -0.060 0.000 0.896 34 Q CB 0.316 29.058 28.738 0.006 0.000 1.182 34 Q HN 0.950 nan 8.270 nan 0.000 0.385 35 G N 3.333 112.048 108.800 -0.142 0.000 2.838 35 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.210 35 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.210 35 G C -0.235 174.589 174.900 -0.128 0.000 1.153 35 G CA 0.496 45.507 45.100 -0.148 0.000 0.778 35 G HN 0.802 nan 8.290 nan 0.000 0.539 36 D N -1.251 119.090 120.400 -0.099 0.000 2.801 36 D HA 0.272 4.912 4.640 -0.000 0.000 0.277 36 D C 0.976 177.259 176.300 -0.028 0.000 1.125 36 D CA -0.923 53.033 54.000 -0.073 0.000 1.102 36 D CB 0.425 41.179 40.800 -0.076 0.000 1.400 36 D HN -0.174 nan 8.370 nan 0.000 0.601 37 L N -0.204 121.014 121.223 -0.007 0.000 2.209 37 L HA 0.152 4.492 4.340 -0.000 0.000 0.207 37 L C 1.479 178.362 176.870 0.022 0.000 1.094 37 L CA 1.445 56.297 54.840 0.021 0.000 0.790 37 L CB 0.079 42.158 42.059 0.033 0.000 0.932 37 L HN 0.533 nan 8.230 nan 0.000 0.447 38 V N -4.248 115.688 119.914 0.036 0.000 3.380 38 V HA 0.655 4.775 4.120 -0.000 0.000 0.307 38 V C 1.044 177.217 176.094 0.132 0.000 1.434 38 V CA 0.400 62.753 62.300 0.089 0.000 1.075 38 V CB 0.099 32.007 31.823 0.143 0.000 0.954 38 V HN 0.393 nan 8.190 nan 0.000 0.444 39 G N 2.243 111.060 108.800 0.029 0.000 2.229 39 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.189 39 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.189 39 G C 0.657 175.447 174.900 -0.183 0.000 1.000 39 G CA -0.025 45.071 45.100 -0.006 0.000 0.663 39 G HN 0.794 nan 8.290 nan 0.000 0.493 40 R N -0.033 120.302 120.500 -0.274 0.000 3.311 40 R HA 0.755 5.095 4.340 -0.000 0.000 0.332 40 R C 0.080 176.237 176.300 -0.238 0.000 1.317 40 R CA 0.430 56.328 56.100 -0.336 0.000 1.192 40 R CB 0.477 30.499 30.300 -0.464 0.000 1.454 40 R HN 1.208 nan 8.270 nan 0.000 0.605 41 A N 1.312 123.993 122.820 -0.231 0.000 2.594 41 A HA 0.679 4.999 4.320 -0.000 0.000 0.296 41 A C -1.251 176.151 177.584 -0.302 0.000 1.061 41 A CA -0.851 51.038 52.037 -0.247 0.000 0.689 41 A CB 1.869 20.758 19.000 -0.185 0.000 1.280 41 A HN 0.202 nan 8.150 nan 0.000 0.406 42 M N 1.462 120.832 119.600 -0.384 0.000 2.572 42 M HA 0.565 5.045 4.480 -0.000 0.000 0.299 42 M C -1.197 174.895 176.300 -0.347 0.000 1.205 42 M CA -0.444 54.580 55.300 -0.460 0.000 0.876 42 M CB 1.727 33.814 32.600 -0.854 0.000 1.728 42 M HN 0.635 nan 8.290 nan 0.000 0.458 43 I N 3.682 124.087 120.570 -0.275 0.000 2.382 43 I HA 0.359 4.529 4.170 -0.000 0.000 0.286 43 I C -0.593 175.402 176.117 -0.203 0.000 1.002 43 I CA -0.681 60.505 61.300 -0.191 0.000 1.135 43 I CB 1.287 39.216 38.000 -0.117 0.000 1.288 43 I HN 0.383 nan 8.210 nan 0.000 0.448 44 I N 5.165 125.623 120.570 -0.187 0.000 2.331 44 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 44 I C 0.112 176.232 176.117 0.004 0.000 0.998 44 I CA -0.197 60.997 61.300 -0.177 0.000 1.267 44 I CB 1.095 38.942 38.000 -0.255 0.000 1.386 44 I HN 0.437 nan 8.210 nan 0.000 0.476 45 S N 6.395 122.001 115.700 -0.157 0.000 2.521 45 S HA 0.772 5.242 4.470 -0.000 0.000 0.295 45 S C -0.942 173.574 174.600 -0.140 0.000 1.098 45 S CA -0.714 57.264 58.200 -0.371 0.000 0.999 45 S CB 2.040 64.744 63.200 -0.826 0.000 1.034 45 S HN 0.729 nan 8.310 nan 0.000 0.483 46 W N 0.295 121.410 121.300 -0.309 0.000 2.961 46 W HA 0.846 5.506 4.660 0.000 0.000 0.368 46 W C -2.325 174.177 176.519 -0.027 0.000 1.213 46 W CA -1.102 56.171 57.345 -0.120 0.000 1.173 46 W CB 0.453 29.858 29.460 -0.091 0.000 1.487 46 W HN 0.435 nan 8.180 nan 0.000 0.585 47 V N 1.810 121.833 119.914 0.183 0.000 2.789 47 V HA 0.719 4.839 4.120 -0.000 0.000 0.311 47 V C -0.343 175.892 176.094 0.236 0.000 1.073 47 V CA -0.682 61.678 62.300 0.099 0.000 0.921 47 V CB 1.852 33.703 31.823 0.046 0.000 1.009 47 V HN 0.668 nan 8.190 nan 0.000 0.426 48 T N 1.780 116.492 114.554 0.263 0.000 2.829 48 T HA 0.588 4.938 4.350 -0.000 0.000 0.280 48 T C 0.332 175.138 174.700 0.176 0.000 0.999 48 T CA -0.761 61.498 62.100 0.264 0.000 0.983 48 T CB 1.873 70.964 68.868 0.371 0.000 0.968 48 T HN 0.375 nan 8.240 nan 0.000 0.446 49 M N 0.915 120.557 119.600 0.071 0.000 2.571 49 M HA 0.143 4.622 4.480 -0.000 0.000 0.259 49 M C 0.822 177.139 176.300 0.028 0.000 1.205 49 M CA 0.343 55.624 55.300 -0.031 0.000 1.138 49 M CB -0.373 32.198 32.600 -0.049 0.000 1.329 49 M HN 0.653 nan 8.290 nan 0.000 0.503 50 D N 1.818 122.222 120.400 0.007 0.000 2.110 50 D HA -0.014 4.626 4.640 -0.000 0.000 0.202 50 D C 0.398 176.800 176.300 0.170 0.000 0.975 50 D CA 1.093 55.070 54.000 -0.038 0.000 0.839 50 D CB 0.378 40.849 40.800 -0.547 0.000 0.996 50 D HN 0.526 nan 8.370 nan 0.000 0.464 51 E N -1.626 118.666 120.200 0.154 0.000 2.430 51 E HA 0.286 4.636 4.350 -0.000 0.000 0.279 51 E C -2.550 173.909 176.600 -0.236 0.000 1.003 51 E CA -1.533 54.880 56.400 0.022 0.000 0.801 51 E CB 1.936 31.654 29.700 0.031 0.000 1.313 51 E HN -0.348 nan 8.360 nan 0.000 0.459 52 P HA -0.251 nan 4.420 nan 0.000 0.219 52 P C 0.633 177.920 177.300 -0.022 0.000 1.159 52 P CA 3.037 65.650 63.100 -0.813 0.000 0.944 52 P CB -0.268 31.030 31.700 -0.669 0.000 0.792 53 G N -2.263 106.540 108.800 0.005 0.000 2.796 53 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.571 53 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.571 53 G C -0.304 174.703 174.900 0.179 0.000 1.370 53 G CA -0.260 44.916 45.100 0.127 0.000 0.856 53 G HN 0.417 nan 8.290 nan 0.000 0.538 54 S N -0.963 114.838 115.700 0.167 0.000 2.499 54 S HA 0.619 5.089 4.470 -0.000 0.000 0.279 54 S C 1.144 175.922 174.600 0.296 0.000 1.219 54 S CA 0.490 58.801 58.200 0.185 0.000 1.062 54 S CB 1.141 64.422 63.200 0.135 0.000 0.978 54 S HN 1.361 nan 8.310 nan 0.000 0.489 55 S N 3.480 119.373 115.700 0.321 0.000 2.743 55 S HA 0.345 4.815 4.470 -0.000 0.000 0.230 55 S C 0.531 175.364 174.600 0.388 0.000 0.950 55 S CA -0.225 58.225 58.200 0.417 0.000 0.976 55 S CB -0.363 62.989 63.200 0.254 0.000 0.779 55 S HN 0.833 nan 8.310 nan 0.000 0.487 56 A N 1.149 124.146 122.820 0.294 0.000 2.302 56 A HA 0.711 5.031 4.320 -0.000 0.000 0.285 56 A C -0.224 177.482 177.584 0.202 0.000 1.105 56 A CA -0.416 51.755 52.037 0.223 0.000 0.816 56 A CB 0.688 19.782 19.000 0.157 0.000 1.067 56 A HN 0.231 nan 8.150 nan 0.000 0.489 57 V N 2.095 122.126 119.914 0.195 0.000 2.588 57 V HA 0.463 4.583 4.120 -0.000 0.000 0.304 57 V C 0.078 176.343 176.094 0.285 0.000 1.042 57 V CA -0.686 61.712 62.300 0.164 0.000 0.877 57 V CB 1.664 33.567 31.823 0.135 0.000 0.996 57 V HN 0.945 nan 8.190 nan 0.000 0.425 58 R N 3.371 124.051 120.500 0.300 0.000 2.346 58 R HA 0.641 4.981 4.340 -0.000 0.000 0.311 58 R C -1.573 175.058 176.300 0.552 0.000 0.983 58 R CA -0.375 55.953 56.100 0.380 0.000 0.880 58 R CB 1.520 32.020 30.300 0.333 0.000 1.100 58 R HN 0.823 nan 8.270 nan 0.000 0.453 59 Y N 1.279 121.821 120.300 0.404 0.000 2.597 59 Y HA 0.727 5.277 4.550 -0.000 0.000 0.340 59 Y C -1.720 174.519 175.900 0.566 0.000 1.097 59 Y CA -1.581 56.725 58.100 0.342 0.000 1.037 59 Y CB 1.001 39.583 38.460 0.202 0.000 1.305 59 Y HN 0.726 nan 8.280 nan 0.000 0.463 60 W N 0.476 121.997 121.300 0.368 0.000 3.057 60 W HA 0.705 5.365 4.660 -0.000 0.000 0.328 60 W C -1.787 174.880 176.519 0.246 0.000 1.232 60 W CA -0.982 56.498 57.345 0.225 0.000 1.187 60 W CB 0.493 30.003 29.460 0.084 0.000 1.417 60 W HN 0.861 nan 8.180 nan 0.000 0.569 61 S N -0.143 115.687 115.700 0.216 0.000 2.616 61 S HA 0.245 4.715 4.470 -0.000 0.000 0.277 61 S C 0.640 175.275 174.600 0.059 0.000 1.234 61 S CA 0.238 58.274 58.200 -0.273 0.000 1.028 61 S CB 1.985 64.963 63.200 -0.370 0.000 0.988 61 S HN 0.796 nan 8.310 nan 0.000 0.522 62 E N 1.849 122.012 120.200 -0.060 0.000 2.058 62 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 62 E C 1.793 178.471 176.600 0.131 0.000 0.997 62 E CA 1.940 58.428 56.400 0.147 0.000 0.801 62 E CB -0.198 29.531 29.700 0.049 0.000 0.746 62 E HN 0.853 nan 8.360 nan 0.000 0.450 63 K N 0.697 121.121 120.400 0.040 0.000 1.963 63 K HA -0.153 4.167 4.320 -0.000 0.000 0.216 63 K C 1.250 177.887 176.600 0.061 0.000 1.045 63 K CA 1.508 57.819 56.287 0.041 0.000 0.954 63 K CB -0.614 31.894 32.500 0.014 0.000 0.732 63 K HN -0.013 nan 8.250 nan 0.000 0.442 64 N N 1.348 120.085 118.700 0.061 0.000 2.555 64 N HA 0.029 4.769 4.740 -0.000 0.000 0.244 64 N C 0.038 175.618 175.510 0.117 0.000 1.114 64 N CA -0.167 52.925 53.050 0.070 0.000 0.963 64 N CB 0.894 39.420 38.487 0.066 0.000 1.276 64 N HN 0.499 nan 8.380 nan 0.000 0.510 65 G N 2.745 111.602 108.800 0.096 0.000 3.229 65 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.214 65 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.214 65 G C 0.671 175.546 174.900 -0.040 0.000 1.256 65 G CA -0.308 44.836 45.100 0.072 0.000 1.042 65 G HN 0.610 nan 8.290 nan 0.000 0.497 66 R N 1.013 121.535 120.500 0.036 0.000 2.343 66 R HA 0.163 4.503 4.340 -0.000 0.000 0.326 66 R C -0.074 176.233 176.300 0.012 0.000 1.055 66 R CA -0.222 55.872 56.100 -0.009 0.000 0.961 66 R CB 0.182 30.491 30.300 0.015 0.000 0.978 66 R HN 0.107 nan 8.270 nan 0.000 0.443 67 K N 4.636 124.987 120.400 -0.081 0.000 2.339 67 K HA 0.164 4.484 4.320 -0.000 0.000 0.286 67 K C -0.169 176.384 176.600 -0.079 0.000 1.050 67 K CA -0.015 56.248 56.287 -0.040 0.000 0.956 67 K CB 1.186 33.569 32.500 -0.194 0.000 0.990 67 K HN 0.444 nan 8.250 nan 0.000 0.475 68 R N 2.016 122.399 120.500 -0.195 0.000 2.892 68 R HA 0.576 4.916 4.340 -0.000 0.000 0.265 68 R C -0.503 175.688 176.300 -0.181 0.000 1.025 68 R CA -0.759 55.174 56.100 -0.278 0.000 0.982 68 R CB 1.541 31.538 30.300 -0.505 0.000 1.185 68 R HN 0.458 nan 8.270 nan 0.000 0.484 69 I N 0.929 121.502 120.570 0.005 0.000 2.498 69 I HA 0.528 4.698 4.170 -0.000 0.000 0.290 69 I C -0.784 175.478 176.117 0.242 0.000 1.032 69 I CA -0.788 60.608 61.300 0.159 0.000 1.073 69 I CB 2.149 40.216 38.000 0.112 0.000 1.251 69 I HN 0.638 nan 8.210 nan 0.000 0.426 70 A N 6.443 129.446 122.820 0.305 0.000 2.342 70 A HA 0.693 5.013 4.320 -0.000 0.000 0.323 70 A C -0.840 176.847 177.584 0.172 0.000 1.125 70 A CA -0.654 51.520 52.037 0.228 0.000 0.785 70 A CB 1.512 20.629 19.000 0.195 0.000 1.221 70 A HN 0.508 nan 8.150 nan 0.000 0.463 71 K N 1.412 121.890 120.400 0.129 0.000 2.206 71 K HA 0.627 4.947 4.320 -0.000 0.000 0.264 71 K C 0.387 177.047 176.600 0.101 0.000 0.967 71 K CA 0.049 56.409 56.287 0.123 0.000 0.844 71 K CB 1.710 34.267 32.500 0.094 0.000 1.099 71 K HN 0.919 nan 8.250 nan 0.000 0.441 72 G N 1.850 110.723 108.800 0.121 0.000 3.008 72 G HA2 0.393 4.353 3.960 -0.000 0.000 0.181 72 G HA3 0.393 4.353 3.960 -0.000 0.000 0.181 72 G C -0.827 174.095 174.900 0.037 0.000 1.309 72 G CA -0.040 45.105 45.100 0.074 0.000 1.009 72 G HN 0.370 nan 8.290 nan 0.000 0.584 73 K N -0.272 120.124 120.400 -0.006 0.000 2.477 73 K HA 0.502 4.821 4.320 -0.000 0.000 0.255 73 K C -1.409 175.117 176.600 -0.122 0.000 0.952 73 K CA -0.702 55.565 56.287 -0.033 0.000 0.826 73 K CB 2.094 34.585 32.500 -0.014 0.000 1.331 73 K HN 0.475 nan 8.250 nan 0.000 0.437 74 M N 2.278 121.786 119.600 -0.152 0.000 2.383 74 M HA 0.405 4.885 4.480 -0.000 0.000 0.325 74 M C -1.122 175.074 176.300 -0.173 0.000 1.092 74 M CA -0.169 54.943 55.300 -0.314 0.000 0.961 74 M CB 1.549 33.905 32.600 -0.406 0.000 1.672 74 M HN 0.682 nan 8.290 nan 0.000 0.438 75 S N 2.450 118.048 115.700 -0.169 0.000 2.651 75 S HA 0.964 5.434 4.470 -0.000 0.000 0.279 75 S C -0.731 173.856 174.600 -0.022 0.000 1.148 75 S CA -0.564 57.629 58.200 -0.012 0.000 0.837 75 S CB 2.047 65.321 63.200 0.124 0.000 1.138 75 S HN 0.850 nan 8.310 nan 0.000 0.478 76 T N -1.254 113.307 114.554 0.013 0.000 2.853 76 T HA 0.754 5.104 4.350 -0.000 0.000 0.311 76 T C -1.402 173.200 174.700 -0.162 0.000 1.307 76 T CA -0.836 61.194 62.100 -0.116 0.000 1.019 76 T CB 1.132 69.919 68.868 -0.134 0.000 1.264 76 T HN 1.472 nan 8.240 nan 0.000 0.497 77 Y N -1.032 119.017 120.300 -0.418 0.000 2.615 77 Y HA 0.856 5.406 4.550 -0.000 0.000 0.341 77 Y C -1.072 174.679 175.900 -0.247 0.000 1.089 77 Y CA -1.482 56.328 58.100 -0.484 0.000 1.049 77 Y CB 1.572 39.381 38.460 -1.084 0.000 1.296 77 Y HN 0.800 nan 8.280 nan 0.000 0.470 78 R N 1.352 121.827 120.500 -0.040 0.000 2.637 78 R HA 0.416 4.756 4.340 -0.000 0.000 0.291 78 R C -0.915 175.574 176.300 0.314 0.000 0.963 78 R CA -0.697 55.381 56.100 -0.037 0.000 0.901 78 R CB 1.955 32.217 30.300 -0.064 0.000 1.160 78 R HN 0.819 nan 8.270 nan 0.000 0.457 79 F N 1.146 121.270 119.950 0.291 0.000 2.394 79 F HA 0.206 4.733 4.527 0.000 0.000 0.269 79 F C 0.841 176.808 175.800 0.279 0.000 1.012 79 F CA 0.568 58.775 58.000 0.346 0.000 1.138 79 F CB 0.014 39.239 39.000 0.375 0.000 1.140 79 F HN 0.485 nan 8.300 nan 0.000 0.623 80 F N 1.042 121.007 119.950 0.024 0.000 1.997 80 F HA 0.215 4.741 4.527 -0.000 0.000 0.217 80 F C 1.057 176.854 175.800 -0.005 0.000 1.228 80 F CA 0.280 58.191 58.000 -0.148 0.000 1.297 80 F CB -0.782 38.147 39.000 -0.117 0.000 1.821 80 F HN -0.014 nan 8.300 nan 0.000 0.270 81 N N 0.164 118.760 118.700 -0.172 0.000 2.295 81 N HA 0.041 4.781 4.740 -0.000 0.000 0.221 81 N C -0.732 174.797 175.510 0.033 0.000 1.129 81 N CA -0.156 52.745 53.050 -0.248 0.000 0.836 81 N CB -0.812 37.488 38.487 -0.313 0.000 1.040 81 N HN 0.455 nan 8.380 nan 0.000 0.494 82 Y N 0.724 121.041 120.300 0.028 0.000 2.488 82 Y HA 0.637 5.187 4.550 -0.000 0.000 0.325 82 Y C -0.684 175.149 175.900 -0.112 0.000 1.204 82 Y CA -0.928 57.178 58.100 0.010 0.000 1.229 82 Y CB 1.702 40.243 38.460 0.134 0.000 1.274 82 Y HN -0.002 nan 8.280 nan 0.000 0.493 83 S N 2.492 117.495 115.700 -1.162 0.000 2.689 83 S HA 0.291 4.760 4.470 -0.000 0.000 0.274 83 S C -1.008 172.756 174.600 -1.392 0.000 1.176 83 S CA -0.910 56.699 58.200 -0.984 0.000 1.014 83 S CB 0.819 63.677 63.200 -0.570 0.000 1.071 83 S HN 0.865 nan 8.310 nan 0.000 0.478 84 S N 2.529 117.495 115.700 -1.223 0.000 2.598 84 S HA 0.626 5.096 4.470 -0.000 0.000 0.256 84 S C 0.952 175.104 174.600 -0.746 0.000 1.350 84 S CA -0.103 57.556 58.200 -0.901 0.000 0.984 84 S CB 0.210 62.911 63.200 -0.832 0.000 0.930 84 S HN 0.875 nan 8.310 nan 0.000 0.577 85 G N -0.520 107.931 108.800 -0.582 0.000 2.582 85 G HA2 0.522 4.482 3.960 -0.000 0.000 0.232 85 G HA3 0.522 4.482 3.960 -0.000 0.000 0.232 85 G C -0.973 173.411 174.900 -0.860 0.000 1.458 85 G CA -0.989 43.651 45.100 -0.768 0.000 1.062 85 G HN 0.570 nan 8.290 nan 0.000 0.566 86 F N 0.377 120.237 119.950 -0.149 0.000 2.371 86 F HA 0.455 4.982 4.527 -0.000 0.000 0.363 86 F C 0.570 176.156 175.800 -0.357 0.000 1.122 86 F CA -0.649 57.202 58.000 -0.248 0.000 1.129 86 F CB 0.932 39.822 39.000 -0.183 0.000 1.173 86 F HN -0.015 nan 8.300 nan 0.000 0.489 87 I N 4.154 124.518 120.570 -0.344 0.000 2.428 87 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 87 I C -0.448 175.196 176.117 -0.789 0.000 1.019 87 I CA -0.408 60.621 61.300 -0.452 0.000 1.351 87 I CB 0.818 38.626 38.000 -0.321 0.000 1.412 87 I HN 0.543 nan 8.210 nan 0.000 0.513 88 H N 4.065 122.530 119.070 -1.008 0.000 2.690 88 H HA 0.584 5.140 4.556 0.000 0.000 0.368 88 H C -0.934 173.645 175.328 -1.248 0.000 1.150 88 H CA -0.641 54.704 56.048 -1.171 0.000 1.174 88 H CB 1.441 30.027 29.762 -1.960 0.000 1.684 88 H HN 0.413 nan 8.280 nan 0.000 0.538 89 H N 1.445 120.210 119.070 -0.508 0.000 3.108 89 H HA 0.339 4.895 4.556 -0.000 0.000 0.329 89 H C -0.897 174.323 175.328 -0.179 0.000 0.978 89 H CA -0.483 55.339 56.048 -0.377 0.000 1.413 89 H CB 1.652 31.150 29.762 -0.441 0.000 1.670 89 H HN 0.594 nan 8.280 nan 0.000 0.512 90 T N 2.405 116.991 114.554 0.053 0.000 2.863 90 T HA 0.380 4.730 4.350 -0.000 0.000 0.285 90 T C 0.086 174.780 174.700 -0.010 0.000 1.009 90 T CA -0.644 61.499 62.100 0.072 0.000 0.989 90 T CB 1.754 70.744 68.868 0.203 0.000 1.004 90 T HN 0.393 nan 8.240 nan 0.000 0.455 91 T N 3.079 117.605 114.554 -0.046 0.000 2.809 91 T HA 0.503 4.853 4.350 -0.000 0.000 0.296 91 T C 0.231 174.840 174.700 -0.151 0.000 1.015 91 T CA -0.498 61.532 62.100 -0.117 0.000 0.954 91 T CB 0.102 68.903 68.868 -0.112 0.000 0.950 91 T HN 0.413 nan 8.240 nan 0.000 0.450 92 I N 4.586 125.002 120.570 -0.258 0.000 2.428 92 I HA 0.483 4.653 4.170 -0.000 0.000 0.289 92 I C 0.845 176.780 176.117 -0.303 0.000 1.019 92 I CA -0.599 60.480 61.300 -0.368 0.000 1.351 92 I CB 0.679 38.282 38.000 -0.662 0.000 1.412 92 I HN 0.573 nan 8.210 nan 0.000 0.513 93 R N 4.331 124.706 120.500 -0.209 0.000 2.885 93 R HA 0.557 4.897 4.340 -0.000 0.000 0.260 93 R C -0.710 175.533 176.300 -0.096 0.000 1.107 93 R CA -1.060 54.948 56.100 -0.154 0.000 0.978 93 R CB 0.794 31.035 30.300 -0.099 0.000 1.227 93 R HN 0.323 nan 8.270 nan 0.000 0.473 94 K N 0.651 121.000 120.400 -0.085 0.000 3.096 94 K HA -0.161 4.159 4.320 -0.000 0.000 0.266 94 K C -0.401 176.182 176.600 -0.028 0.000 1.043 94 K CA 0.627 56.891 56.287 -0.039 0.000 0.758 94 K CB -1.721 30.790 32.500 0.020 0.000 1.260 94 K HN 0.519 nan 8.250 nan 0.000 0.481 95 L N 0.528 121.681 121.223 -0.116 0.000 2.466 95 L HA 0.184 4.524 4.340 -0.000 0.000 0.257 95 L C 1.007 177.879 176.870 0.002 0.000 1.189 95 L CA -0.242 54.544 54.840 -0.090 0.000 0.813 95 L CB 0.363 42.261 42.059 -0.269 0.000 1.118 95 L HN 0.016 nan 8.230 nan 0.000 0.471 96 K N 0.301 120.838 120.400 0.228 0.000 2.118 96 K HA 0.331 4.651 4.320 -0.000 0.000 0.267 96 K C -1.075 175.644 176.600 0.199 0.000 0.991 96 K CA -0.419 55.987 56.287 0.199 0.000 0.916 96 K CB 0.826 33.478 32.500 0.253 0.000 1.041 96 K HN 0.169 nan 8.250 nan 0.000 0.455 97 Y N 1.404 121.805 120.300 0.169 0.000 2.379 97 Y HA -0.042 4.508 4.550 -0.000 0.000 0.337 97 Y C 0.768 176.759 175.900 0.152 0.000 1.238 97 Y CA 0.230 58.421 58.100 0.152 0.000 1.405 97 Y CB 0.430 38.955 38.460 0.109 0.000 1.310 97 Y HN 0.757 nan 8.280 nan 0.000 0.569 98 N N 0.805 119.716 118.700 0.352 0.000 2.642 98 N HA -0.200 4.540 4.740 -0.000 0.000 0.269 98 N C -1.723 173.889 175.510 0.170 0.000 1.073 98 N CA 1.100 54.292 53.050 0.236 0.000 0.748 98 N CB -0.550 38.049 38.487 0.186 0.000 0.894 98 N HN 0.663 nan 8.380 nan 0.000 0.548 99 T N 1.304 115.964 114.554 0.177 0.000 2.993 99 T HA 0.240 4.590 4.350 -0.000 0.000 0.312 99 T C -0.502 174.158 174.700 -0.066 0.000 1.115 99 T CA -0.813 61.294 62.100 0.012 0.000 1.027 99 T CB 1.692 70.521 68.868 -0.065 0.000 1.116 99 T HN 0.318 nan 8.240 nan 0.000 0.464 100 K N 1.938 122.203 120.400 -0.224 0.000 2.298 100 K HA 0.442 4.762 4.320 -0.000 0.000 0.280 100 K C -1.390 174.833 176.600 -0.629 0.000 1.032 100 K CA -0.260 55.838 56.287 -0.315 0.000 0.958 100 K CB 0.486 32.791 32.500 -0.326 0.000 0.978 100 K HN 0.559 nan 8.250 nan 0.000 0.472 101 Y N 2.246 122.141 120.300 -0.675 0.000 2.462 101 Y HA 0.304 4.854 4.550 0.000 0.000 0.346 101 Y C -1.087 174.199 175.900 -1.023 0.000 0.976 101 Y CA -0.616 56.999 58.100 -0.809 0.000 1.044 101 Y CB 1.500 39.310 38.460 -1.085 0.000 1.230 101 Y HN 0.454 nan 8.280 nan 0.000 0.455 102 Y N 3.125 123.027 120.300 -0.664 0.000 2.352 102 Y HA 0.418 4.968 4.550 -0.000 0.000 0.339 102 Y C -0.867 174.552 175.900 -0.800 0.000 0.992 102 Y CA -1.254 56.289 58.100 -0.928 0.000 1.100 102 Y CB 1.101 38.600 38.460 -1.602 0.000 1.192 102 Y HN 0.484 nan 8.280 nan 0.000 0.458 103 Y N -0.233 119.900 120.300 -0.279 0.000 2.477 103 Y HA 0.790 5.340 4.550 -0.000 0.000 0.347 103 Y C -1.115 174.812 175.900 0.046 0.000 0.981 103 Y CA -1.380 56.684 58.100 -0.059 0.000 1.033 103 Y CB 1.481 39.990 38.460 0.083 0.000 1.245 103 Y HN 0.532 nan 8.280 nan 0.000 0.455 104 E N 2.651 122.991 120.200 0.233 0.000 2.227 104 E HA 0.704 5.054 4.350 -0.000 0.000 0.268 104 E C -1.641 175.020 176.600 0.101 0.000 0.907 104 E CA -1.333 55.145 56.400 0.130 0.000 0.786 104 E CB 3.173 32.981 29.700 0.180 0.000 1.191 104 E HN 0.560 nan 8.360 nan 0.000 0.411 105 V N 1.039 120.923 119.914 -0.049 0.000 2.760 105 V HA 0.619 4.739 4.120 -0.000 0.000 0.309 105 V C 0.053 175.951 176.094 -0.327 0.000 1.077 105 V CA 0.395 62.475 62.300 -0.367 0.000 0.910 105 V CB 1.822 33.236 31.823 -0.682 0.000 1.008 105 V HN 0.928 nan 8.190 nan 0.000 0.424 106 G N 4.667 113.294 108.800 -0.289 0.000 2.309 106 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.183 106 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.183 106 G C 0.337 175.220 174.900 -0.028 0.000 1.063 106 G CA 0.153 45.183 45.100 -0.117 0.000 0.768 106 G HN 0.733 nan 8.290 nan 0.000 0.490 107 L N -0.997 120.224 121.223 -0.004 0.000 2.079 107 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 107 L C 3.105 179.999 176.870 0.040 0.000 1.081 107 L CA 1.906 56.763 54.840 0.028 0.000 0.752 107 L CB -0.472 41.615 42.059 0.048 0.000 0.896 107 L HN 0.371 nan 8.230 nan 0.000 0.433 108 R N 0.019 120.552 120.500 0.055 0.000 2.066 108 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 108 R C 1.636 177.982 176.300 0.077 0.000 1.131 108 R CA 1.930 58.069 56.100 0.065 0.000 0.955 108 R CB -0.040 30.306 30.300 0.078 0.000 0.851 108 R HN 0.474 nan 8.270 nan 0.000 0.432 109 N N -1.415 117.340 118.700 0.093 0.000 2.830 109 N HA -0.025 4.715 4.740 -0.000 0.000 0.232 109 N C -0.267 175.296 175.510 0.088 0.000 1.062 109 N CA 0.587 53.712 53.050 0.125 0.000 1.204 109 N CB 0.397 39.034 38.487 0.251 0.000 1.589 109 N HN 0.028 nan 8.380 nan 0.000 0.604 110 T N -0.030 114.568 114.554 0.074 0.000 2.801 110 T HA 0.431 4.781 4.350 -0.000 0.000 0.306 110 T C -0.521 174.182 174.700 0.005 0.000 1.020 110 T CA -0.713 61.412 62.100 0.042 0.000 0.948 110 T CB 0.648 69.547 68.868 0.053 0.000 0.962 110 T HN -0.070 nan 8.240 nan 0.000 0.465 111 T N 5.136 119.686 114.554 -0.008 0.000 2.884 111 T HA 0.384 4.734 4.350 -0.000 0.000 0.298 111 T C 0.312 174.971 174.700 -0.069 0.000 0.998 111 T CA -0.501 61.579 62.100 -0.033 0.000 1.124 111 T CB 0.348 69.207 68.868 -0.014 0.000 0.931 111 T HN 0.575 nan 8.240 nan 0.000 0.531 112 R N 1.859 122.297 120.500 -0.104 0.000 2.599 112 R HA 0.532 4.872 4.340 -0.000 0.000 0.295 112 R C -0.233 175.846 176.300 -0.368 0.000 0.963 112 R CA -0.900 55.059 56.100 -0.235 0.000 0.883 112 R CB 2.276 32.462 30.300 -0.189 0.000 1.171 112 R HN 0.478 nan 8.270 nan 0.000 0.450 113 R N 2.737 122.904 120.500 -0.555 0.000 2.474 113 R HA 0.531 4.871 4.340 -0.000 0.000 0.295 113 R C -1.192 174.548 176.300 -0.933 0.000 0.980 113 R CA -0.169 55.632 56.100 -0.499 0.000 0.934 113 R CB 0.769 30.929 30.300 -0.234 0.000 1.101 113 R HN 0.433 nan 8.270 nan 0.000 0.469 114 F N -0.059 119.571 119.950 -0.533 0.000 2.754 114 F HA 0.485 5.012 4.527 -0.000 0.000 0.320 114 F C -0.462 175.042 175.800 -0.494 0.000 1.156 114 F CA -0.675 56.956 58.000 -0.615 0.000 0.950 114 F CB 2.291 40.553 39.000 -1.229 0.000 1.388 114 F HN 0.611 nan 8.300 nan 0.000 0.485 115 S N 0.541 116.242 115.700 0.001 0.000 2.541 115 S HA 0.883 5.353 4.470 -0.000 0.000 0.271 115 S C -1.509 173.177 174.600 0.143 0.000 1.133 115 S CA -0.759 57.353 58.200 -0.147 0.000 0.876 115 S CB 2.280 65.258 63.200 -0.369 0.000 1.105 115 S HN 0.817 nan 8.310 nan 0.000 0.470 116 F N -0.822 119.207 119.950 0.132 0.000 2.645 116 F HA 0.839 5.366 4.527 0.000 0.000 0.310 116 F C -1.734 174.146 175.800 0.134 0.000 1.102 116 F CA -1.679 56.424 58.000 0.172 0.000 0.952 116 F CB 0.826 39.940 39.000 0.190 0.000 1.326 116 F HN 0.577 nan 8.300 nan 0.000 0.456 117 I N 2.258 123.100 120.570 0.453 0.000 2.389 117 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 117 I C -0.120 176.253 176.117 0.427 0.000 0.999 117 I CA -0.918 60.585 61.300 0.338 0.000 1.129 117 I CB 2.318 40.428 38.000 0.183 0.000 1.288 117 I HN 0.845 nan 8.210 nan 0.000 0.444 118 T N 4.666 119.497 114.554 0.462 0.000 2.932 118 T HA 0.230 4.580 4.350 -0.000 0.000 0.312 118 T C -2.205 172.680 174.700 0.307 0.000 1.071 118 T CA -1.003 61.304 62.100 0.345 0.000 1.128 118 T CB 0.594 69.657 68.868 0.324 0.000 0.984 118 T HN 0.359 nan 8.240 nan 0.000 0.549 119 P HA 0.386 nan 4.420 nan 0.000 0.282 119 P C -2.698 174.816 177.300 0.355 0.000 1.287 119 P CA -2.012 61.280 63.100 0.320 0.000 0.792 119 P CB -0.070 31.724 31.700 0.158 0.000 1.163 120 P HA 0.113 nan 4.420 nan 0.000 0.274 120 P C -0.234 177.060 177.300 -0.011 0.000 1.246 120 P CA -0.101 63.088 63.100 0.149 0.000 0.795 120 P CB 0.393 32.165 31.700 0.120 0.000 1.006 121 Q N 0.453 120.009 119.800 -0.407 0.000 2.337 121 Q HA 0.082 4.422 4.340 -0.000 0.000 0.270 121 Q C -0.381 175.439 176.000 -0.300 0.000 1.002 121 Q CA 0.040 55.316 55.803 -0.879 0.000 0.888 121 Q CB -0.067 28.165 28.738 -0.844 0.000 1.222 121 Q HN 0.365 nan 8.270 nan 0.000 0.400 122 T N 2.886 117.330 114.554 -0.182 0.000 2.867 122 T HA 0.300 4.650 4.350 -0.000 0.000 0.290 122 T C 0.120 174.805 174.700 -0.024 0.000 1.025 122 T CA 0.577 62.658 62.100 -0.031 0.000 1.146 122 T CB 0.172 69.052 68.868 0.019 0.000 1.024 122 T HN 0.744 nan 8.240 nan 0.000 0.519 123 G N 1.304 110.120 108.800 0.028 0.000 2.677 123 G HA2 0.477 4.437 3.960 -0.000 0.000 0.291 123 G HA3 0.477 4.437 3.960 -0.000 0.000 0.291 123 G C 0.130 175.064 174.900 0.057 0.000 1.435 123 G CA -0.824 44.292 45.100 0.028 0.000 0.826 123 G HN 0.535 nan 8.290 nan 0.000 0.491 124 L N -0.073 121.159 121.223 0.015 0.000 2.017 124 L HA 0.139 4.479 4.340 -0.000 0.000 0.208 124 L C 1.386 178.247 176.870 -0.015 0.000 1.073 124 L CA 1.911 56.731 54.840 -0.034 0.000 0.745 124 L CB -0.090 41.891 42.059 -0.130 0.000 0.894 124 L HN 0.580 nan 8.230 nan 0.000 0.432 125 D N -0.886 119.515 120.400 0.002 0.000 2.559 125 D HA 0.137 4.777 4.640 -0.000 0.000 0.234 125 D C -0.237 176.126 176.300 0.106 0.000 1.226 125 D CA 0.022 54.051 54.000 0.049 0.000 0.830 125 D CB 0.748 41.546 40.800 -0.003 0.000 1.028 125 D HN 0.023 nan 8.370 nan 0.000 0.492 126 V N 4.268 124.261 119.914 0.131 0.000 2.405 126 V HA 0.147 4.267 4.120 -0.000 0.000 0.264 126 V C -1.736 174.489 176.094 0.218 0.000 1.048 126 V CA -1.024 61.363 62.300 0.146 0.000 0.966 126 V CB 0.871 32.766 31.823 0.121 0.000 1.015 126 V HN 0.045 nan 8.190 nan 0.000 0.477 127 P HA 0.391 nan 4.420 nan 0.000 0.276 127 P C -1.324 176.135 177.300 0.265 0.000 1.252 127 P CA -0.276 62.949 63.100 0.209 0.000 0.802 127 P CB 1.387 33.169 31.700 0.137 0.000 1.035 128 Y N -1.150 119.167 120.300 0.028 0.000 2.687 128 Y HA 0.382 4.932 4.550 -0.000 0.000 0.338 128 Y C -1.228 174.585 175.900 -0.144 0.000 1.189 128 Y CA -0.329 57.714 58.100 -0.094 0.000 1.097 128 Y CB 1.651 40.036 38.460 -0.124 0.000 1.342 128 Y HN 0.521 nan 8.280 nan 0.000 0.461 129 T N 3.718 117.955 114.554 -0.527 0.000 2.890 129 T HA 0.660 5.010 4.350 -0.000 0.000 0.295 129 T C -1.630 172.873 174.700 -0.328 0.000 0.993 129 T CA -0.262 61.685 62.100 -0.255 0.000 0.979 129 T CB -0.118 68.647 68.868 -0.172 0.000 0.967 129 T HN 0.317 nan 8.240 nan 0.000 0.441 130 F N 2.648 122.671 119.950 0.122 0.000 2.399 130 F HA 0.665 5.192 4.527 -0.000 0.000 0.334 130 F C 1.260 177.076 175.800 0.026 0.000 1.097 130 F CA -0.453 57.602 58.000 0.091 0.000 1.076 130 F CB 1.565 40.609 39.000 0.073 0.000 1.162 130 F HN 0.796 nan 8.300 nan 0.000 0.495 131 G N 2.560 111.422 108.800 0.105 0.000 2.389 131 G HA2 0.627 4.587 3.960 -0.000 0.000 0.317 131 G HA3 0.627 4.587 3.960 -0.000 0.000 0.317 131 G C -1.519 173.233 174.900 -0.247 0.000 1.137 131 G CA -0.569 44.492 45.100 -0.065 0.000 0.870 131 G HN 0.479 nan 8.290 nan 0.000 0.496 132 L N 1.552 122.653 121.223 -0.203 0.000 2.333 132 L HA 0.596 4.936 4.340 -0.000 0.000 0.280 132 L C -0.205 176.530 176.870 -0.226 0.000 1.004 132 L CA -0.265 54.412 54.840 -0.272 0.000 0.820 132 L CB 1.760 43.664 42.059 -0.258 0.000 1.247 132 L HN 0.345 nan 8.230 nan 0.000 0.416 133 I N 2.038 122.402 120.570 -0.344 0.000 2.656 133 I HA 0.760 4.930 4.170 -0.000 0.000 0.292 133 I C -0.130 175.691 176.117 -0.493 0.000 1.144 133 I CA -0.569 60.546 61.300 -0.309 0.000 1.038 133 I CB 2.399 40.164 38.000 -0.392 0.000 1.244 133 I HN 0.637 nan 8.210 nan 0.000 0.420 134 G N 1.747 110.351 108.800 -0.328 0.000 2.706 134 G HA2 0.517 4.477 3.960 -0.000 0.000 0.297 134 G HA3 0.517 4.477 3.960 -0.000 0.000 0.297 134 G C -0.973 173.880 174.900 -0.080 0.000 1.403 134 G CA -0.368 44.484 45.100 -0.414 0.000 0.954 134 G HN 0.731 nan 8.290 nan 0.000 0.500 135 D N -0.686 119.765 120.400 0.086 0.000 2.800 135 D HA -0.180 4.460 4.640 -0.000 0.000 0.232 135 D C 1.591 178.130 176.300 0.399 0.000 1.137 135 D CA 0.664 54.899 54.000 0.391 0.000 0.718 135 D CB -0.436 40.590 40.800 0.377 0.000 1.084 135 D HN 0.350 nan 8.370 nan 0.000 0.432 136 L N 0.126 121.694 121.223 0.575 0.000 1.970 136 L HA 0.058 4.398 4.340 -0.000 0.000 0.212 136 L C 1.819 179.030 176.870 0.567 0.000 1.071 136 L CA 2.872 58.096 54.840 0.639 0.000 0.751 136 L CB -0.957 41.720 42.059 1.030 0.000 0.889 136 L HN 0.549 nan 8.230 nan 0.000 0.432 137 G N -0.875 108.335 108.800 0.682 0.000 2.641 137 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.254 137 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.254 137 G C -0.040 175.244 174.900 0.640 0.000 1.315 137 G CA 0.363 45.754 45.100 0.485 0.000 0.907 137 G HN 0.849 nan 8.290 nan 0.000 0.572 138 Q N -1.214 118.797 119.800 0.352 0.000 2.139 138 Q HA 0.530 4.870 4.340 -0.000 0.000 0.301 138 Q C 0.518 176.481 176.000 -0.062 0.000 0.874 138 Q CA 0.288 56.236 55.803 0.243 0.000 1.116 138 Q CB 0.412 29.404 28.738 0.424 0.000 1.278 138 Q HN 1.223 nan 8.270 nan 0.000 0.426 139 S N -0.848 114.793 115.700 -0.099 0.000 2.661 139 S HA 0.365 4.835 4.470 -0.000 0.000 0.265 139 S C 0.566 174.985 174.600 -0.301 0.000 1.225 139 S CA -0.585 57.492 58.200 -0.205 0.000 0.986 139 S CB 0.200 63.318 63.200 -0.137 0.000 1.008 139 S HN 0.259 nan 8.310 nan 0.000 0.565 140 F N 0.907 120.771 119.950 -0.144 0.000 2.171 140 F HA -0.041 4.486 4.527 -0.000 0.000 0.300 140 F C 2.389 178.084 175.800 -0.175 0.000 1.090 140 F CA 1.407 59.310 58.000 -0.160 0.000 1.293 140 F CB -0.627 38.301 39.000 -0.120 0.000 1.013 140 F HN 0.546 nan 8.300 nan 0.000 0.486 141 D N -0.058 120.301 120.400 -0.068 0.000 2.133 141 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 141 D C 2.323 178.510 176.300 -0.189 0.000 0.997 141 D CA 1.846 55.678 54.000 -0.280 0.000 0.840 141 D CB -0.384 39.967 40.800 -0.749 0.000 0.947 141 D HN 0.222 nan 8.370 nan 0.000 0.452 142 S N 1.065 116.699 115.700 -0.110 0.000 2.370 142 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 142 S C 1.716 176.467 174.600 0.251 0.000 1.033 142 S CA 1.189 59.459 58.200 0.116 0.000 1.011 142 S CB -0.403 62.949 63.200 0.252 0.000 0.852 142 S HN 0.245 nan 8.310 nan 0.000 0.457 143 N N 1.354 120.130 118.700 0.126 0.000 2.069 143 N HA -0.119 4.621 4.740 -0.000 0.000 0.191 143 N C 1.618 177.222 175.510 0.157 0.000 1.031 143 N CA 2.156 55.316 53.050 0.183 0.000 0.852 143 N CB -0.880 37.601 38.487 -0.010 0.000 1.018 143 N HN 0.382 nan 8.380 nan 0.000 0.423 144 T N -0.543 114.045 114.554 0.055 0.000 2.684 144 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 144 T C 1.765 176.443 174.700 -0.037 0.000 1.036 144 T CA 2.075 64.170 62.100 -0.009 0.000 1.148 144 T CB -0.901 67.906 68.868 -0.101 0.000 0.863 144 T HN 0.365 nan 8.240 nan 0.000 0.436 145 T N 2.663 117.204 114.554 -0.022 0.000 2.652 145 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 145 T C 1.893 176.649 174.700 0.094 0.000 1.039 145 T CA 0.963 63.085 62.100 0.037 0.000 1.153 145 T CB -0.639 68.287 68.868 0.096 0.000 0.863 145 T HN 0.084 nan 8.240 nan 0.000 0.428 146 L N 1.940 123.256 121.223 0.156 0.000 2.081 146 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 146 L C 2.472 179.440 176.870 0.164 0.000 1.080 146 L CA 1.961 56.909 54.840 0.179 0.000 0.754 146 L CB -1.011 41.166 42.059 0.197 0.000 0.893 146 L HN 0.325 nan 8.230 nan 0.000 0.433 147 S N -2.474 113.322 115.700 0.159 0.000 2.387 147 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 147 S C 1.925 176.621 174.600 0.161 0.000 1.026 147 S CA 0.883 59.168 58.200 0.143 0.000 0.972 147 S CB -0.901 62.386 63.200 0.146 0.000 0.814 147 S HN 0.610 nan 8.310 nan 0.000 0.477 148 H N -0.421 118.663 119.070 0.024 0.000 2.352 148 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 148 H C 2.152 177.440 175.328 -0.067 0.000 1.097 148 H CA 1.825 57.896 56.048 0.039 0.000 1.311 148 H CB -0.216 29.645 29.762 0.166 0.000 1.377 148 H HN 0.514 nan 8.280 nan 0.000 0.504 149 Y N 1.959 122.049 120.300 -0.350 0.000 2.242 149 Y HA -0.158 4.392 4.550 0.000 0.000 0.291 149 Y C 2.103 177.888 175.900 -0.190 0.000 1.137 149 Y CA 1.251 58.999 58.100 -0.588 0.000 1.181 149 Y CB -0.188 37.873 38.460 -0.665 0.000 0.989 149 Y HN 0.141 nan 8.280 nan 0.000 0.527 150 E N -0.134 119.944 120.200 -0.204 0.000 2.333 150 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 150 E C 1.540 178.007 176.600 -0.222 0.000 1.007 150 E CA 1.247 57.515 56.400 -0.219 0.000 0.845 150 E CB -0.102 29.576 29.700 -0.037 0.000 0.766 150 E HN 0.542 nan 8.360 nan 0.000 0.507 151 L N -0.530 120.588 121.223 -0.174 0.000 2.701 151 L HA 0.153 4.492 4.340 -0.000 0.000 0.238 151 L C 0.719 177.503 176.870 -0.144 0.000 1.106 151 L CA -0.329 54.427 54.840 -0.141 0.000 0.898 151 L CB 0.601 42.602 42.059 -0.097 0.000 1.188 151 L HN -0.219 nan 8.230 nan 0.000 0.508 152 S N 2.711 118.328 115.700 -0.138 0.000 2.784 152 S HA -0.016 4.454 4.470 -0.000 0.000 0.322 152 S C -1.087 173.443 174.600 -0.116 0.000 1.234 152 S CA -0.751 57.399 58.200 -0.083 0.000 1.064 152 S CB 0.592 63.796 63.200 0.008 0.000 0.787 152 S HN 0.126 nan 8.310 nan 0.000 0.506 153 P HA -0.180 nan 4.420 nan 0.000 0.216 153 P C 0.017 177.267 177.300 -0.084 0.000 1.154 153 P CA 1.274 64.323 63.100 -0.083 0.000 0.865 153 P CB -0.129 31.532 31.700 -0.066 0.000 0.789 154 K N 1.886 122.241 120.400 -0.075 0.000 2.378 154 K HA 0.156 4.476 4.320 -0.000 0.000 0.288 154 K C -0.190 176.344 176.600 -0.111 0.000 1.057 154 K CA -0.216 56.026 56.287 -0.076 0.000 0.971 154 K CB 0.011 32.476 32.500 -0.058 0.000 0.975 154 K HN 0.062 nan 8.250 nan 0.000 0.475 155 K N 1.487 121.806 120.400 -0.136 0.000 2.258 155 K HA 0.331 4.651 4.320 -0.000 0.000 0.284 155 K C 0.456 176.936 176.600 -0.199 0.000 1.051 155 K CA -0.607 55.563 56.287 -0.195 0.000 0.923 155 K CB 0.942 33.332 32.500 -0.183 0.000 1.046 155 K HN 0.637 nan 8.250 nan 0.000 0.474 156 G N 1.674 110.334 108.800 -0.233 0.000 2.544 156 G HA2 0.059 4.019 3.960 -0.000 0.000 0.242 156 G HA3 0.059 4.019 3.960 -0.000 0.000 0.242 156 G C -0.316 174.528 174.900 -0.093 0.000 1.247 156 G CA -0.555 44.516 45.100 -0.049 0.000 0.840 156 G HN 0.773 nan 8.290 nan 0.000 0.578 157 Q N -0.841 118.849 119.800 -0.183 0.000 2.245 157 Q HA 0.189 4.529 4.340 -0.000 0.000 0.236 157 Q C -0.156 175.841 176.000 -0.005 0.000 0.842 157 Q CA 0.375 56.044 55.803 -0.225 0.000 0.945 157 Q CB 1.289 29.589 28.738 -0.730 0.000 1.122 157 Q HN 0.502 nan 8.270 nan 0.000 0.506 158 T N 0.097 114.678 114.554 0.046 0.000 2.957 158 T HA 0.319 4.669 4.350 -0.000 0.000 0.336 158 T C -1.327 173.417 174.700 0.073 0.000 1.462 158 T CA -0.504 61.693 62.100 0.163 0.000 1.073 158 T CB 2.349 71.403 68.868 0.311 0.000 1.319 158 T HN -0.193 nan 8.240 nan 0.000 0.485 159 V N 3.507 123.347 119.914 -0.124 0.000 2.398 159 V HA 0.506 4.626 4.120 -0.000 0.000 0.286 159 V C -0.286 175.648 176.094 -0.268 0.000 1.026 159 V CA -0.846 61.173 62.300 -0.469 0.000 0.868 159 V CB 1.423 32.437 31.823 -1.349 0.000 0.982 159 V HN 0.673 nan 8.190 nan 0.000 0.443 160 L N 5.152 126.249 121.223 -0.211 0.000 2.257 160 L HA 0.464 4.803 4.340 -0.000 0.000 0.290 160 L C -0.674 176.100 176.870 -0.161 0.000 1.044 160 L CA -0.155 54.597 54.840 -0.146 0.000 0.810 160 L CB 0.781 42.703 42.059 -0.228 0.000 1.193 160 L HN 0.543 nan 8.230 nan 0.000 0.425 161 F N 3.565 123.426 119.950 -0.148 0.000 2.371 161 F HA 0.228 4.755 4.527 -0.000 0.000 0.363 161 F C 0.687 176.576 175.800 0.149 0.000 1.122 161 F CA -0.225 57.776 58.000 0.002 0.000 1.129 161 F CB 1.447 40.528 39.000 0.135 0.000 1.173 161 F HN 0.121 nan 8.300 nan 0.000 0.489 162 V N 6.370 126.183 119.914 -0.168 0.000 3.544 162 V HA 0.317 4.437 4.120 -0.000 0.000 0.304 162 V C 0.700 176.976 176.094 0.304 0.000 1.256 162 V CA 1.124 63.461 62.300 0.063 0.000 1.232 162 V CB -1.102 30.718 31.823 -0.005 0.000 1.065 162 V HN 1.101 nan 8.190 nan 0.000 0.423 163 G N 0.160 109.265 108.800 0.508 0.000 2.619 163 G HA2 0.011 3.971 3.960 -0.000 0.000 0.686 163 G HA3 0.011 3.971 3.960 -0.000 0.000 0.686 163 G C -0.688 174.524 174.900 0.520 0.000 1.256 163 G CA -0.556 44.848 45.100 0.506 0.000 0.826 163 G HN 0.372 nan 8.290 nan 0.000 0.619 164 D N -1.083 119.410 120.400 0.155 0.000 4.201 164 D HA -0.112 4.528 4.640 -0.000 0.000 0.238 164 D C 1.181 177.590 176.300 0.182 0.000 1.070 164 D CA 1.203 55.215 54.000 0.019 0.000 1.208 164 D CB -0.769 40.121 40.800 0.151 0.000 0.825 164 D HN 0.633 nan 8.370 nan 0.000 0.404 165 L N 1.269 122.364 121.223 -0.214 0.000 2.145 165 L HA 0.062 4.402 4.340 -0.000 0.000 0.201 165 L C 2.325 178.467 176.870 -1.214 0.000 1.075 165 L CA 2.006 56.458 54.840 -0.647 0.000 0.773 165 L CB -0.314 41.076 42.059 -1.116 0.000 0.936 165 L HN 0.542 nan 8.230 nan 0.000 0.451 166 S N -4.642 110.333 115.700 -1.209 0.000 2.744 166 S HA 0.119 4.589 4.470 -0.000 0.000 0.265 166 S C 0.317 174.691 174.600 -0.376 0.000 1.065 166 S CA -0.257 57.301 58.200 -1.070 0.000 1.191 166 S CB -0.066 62.192 63.200 -1.571 0.000 1.150 166 S HN 0.204 nan 8.310 nan 0.000 0.646 167 Y N 0.619 120.580 120.300 -0.565 0.000 4.177 167 Y HA -0.340 4.210 4.550 -0.000 0.000 0.227 167 Y C 1.741 177.502 175.900 -0.231 0.000 1.154 167 Y CA 0.089 57.969 58.100 -0.366 0.000 1.887 167 Y CB -2.131 36.177 38.460 -0.254 0.000 1.594 167 Y HN 0.537 nan 8.280 nan 0.000 0.668 168 A N 0.544 123.135 122.820 -0.383 0.000 2.019 168 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 168 A C 1.988 179.533 177.584 -0.066 0.000 1.164 168 A CA 1.668 53.539 52.037 -0.276 0.000 0.644 168 A CB -0.403 18.190 19.000 -0.680 0.000 0.805 168 A HN 0.608 nan 8.150 nan 0.000 0.449 169 D N -0.312 119.980 120.400 -0.180 0.000 2.392 169 D HA -0.133 4.507 4.640 -0.000 0.000 0.228 169 D C 1.550 177.653 176.300 -0.328 0.000 1.003 169 D CA 0.533 54.265 54.000 -0.446 0.000 0.917 169 D CB -0.444 40.029 40.800 -0.545 0.000 0.890 169 D HN 0.558 nan 8.370 nan 0.000 0.532 170 R N -0.883 119.552 120.500 -0.107 0.000 2.173 170 R HA 0.057 4.397 4.340 -0.000 0.000 0.208 170 R C 0.368 176.522 176.300 -0.243 0.000 1.035 170 R CA 0.129 56.110 56.100 -0.198 0.000 1.004 170 R CB -0.142 29.975 30.300 -0.304 0.000 0.917 170 R HN 0.186 nan 8.270 nan 0.000 0.462 171 Y N 2.189 122.410 120.300 -0.133 0.000 2.330 171 Y HA 0.097 4.647 4.550 -0.000 0.000 0.341 171 Y C -1.736 174.142 175.900 -0.037 0.000 1.278 171 Y CA -2.431 55.622 58.100 -0.077 0.000 1.453 171 Y CB -0.155 38.262 38.460 -0.071 0.000 1.342 171 Y HN -0.033 nan 8.280 nan 0.000 0.590 172 P HA 0.027 nan 4.420 nan 0.000 0.276 172 P C -0.950 176.455 177.300 0.174 0.000 1.235 172 P CA 0.026 63.197 63.100 0.118 0.000 0.772 172 P CB 0.437 32.190 31.700 0.087 0.000 0.871 173 N N 1.711 120.521 118.700 0.184 0.000 2.741 173 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 173 N C -0.041 175.703 175.510 0.391 0.000 1.115 173 N CA 0.428 53.592 53.050 0.191 0.000 0.724 173 N CB -1.992 36.566 38.487 0.119 0.000 1.090 173 N HN 0.711 nan 8.380 nan 0.000 0.558 174 H N -2.247 116.877 119.070 0.091 0.000 2.884 174 H HA -0.212 4.344 4.556 -0.000 0.000 0.289 174 H C 0.096 175.394 175.328 -0.051 0.000 1.142 174 H CA 0.657 56.703 56.048 -0.003 0.000 1.158 174 H CB -1.057 28.602 29.762 -0.173 0.000 1.325 174 H HN 0.480 nan 8.280 nan 0.000 0.366 175 D N 1.371 121.858 120.400 0.146 0.000 8.139 175 D HA -0.180 4.460 4.640 -0.000 0.000 0.164 175 D C 0.868 177.082 176.300 -0.144 0.000 1.327 175 D CA 0.808 54.828 54.000 0.033 0.000 0.890 175 D CB -0.794 40.018 40.800 0.020 0.000 1.703 175 D HN 0.592 nan 8.370 nan 0.000 0.970 176 N N 1.412 119.945 118.700 -0.279 0.000 2.586 176 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 176 N C 1.669 176.955 175.510 -0.373 0.000 1.085 176 N CA 0.308 53.077 53.050 -0.467 0.000 0.921 176 N CB 0.329 38.130 38.487 -1.144 0.000 0.954 176 N HN 0.273 nan 8.380 nan 0.000 0.448 177 V N 1.128 120.900 119.914 -0.237 0.000 2.407 177 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 177 V C 2.224 178.211 176.094 -0.179 0.000 1.055 177 V CA 1.400 63.640 62.300 -0.099 0.000 1.049 177 V CB -0.339 31.436 31.823 -0.079 0.000 0.662 177 V HN 0.289 nan 8.190 nan 0.000 0.455 178 R N -1.376 118.924 120.500 -0.332 0.000 2.249 178 R HA -0.167 4.173 4.340 -0.000 0.000 0.230 178 R C 1.900 178.039 176.300 -0.267 0.000 1.121 178 R CA 1.090 56.922 56.100 -0.447 0.000 0.997 178 R CB -0.774 29.079 30.300 -0.746 0.000 0.867 178 R HN 0.662 nan 8.270 nan 0.000 0.465 179 W N 0.633 121.830 121.300 -0.171 0.000 2.494 179 W HA -0.056 4.604 4.660 -0.000 0.000 0.286 179 W C 1.719 178.261 176.519 0.039 0.000 1.218 179 W CA 0.383 57.699 57.345 -0.048 0.000 1.313 179 W CB 0.156 29.564 29.460 -0.086 0.000 1.105 179 W HN 0.061 nan 8.180 nan 0.000 0.561 180 D N -0.481 120.046 120.400 0.212 0.000 2.117 180 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 180 D C 2.160 178.517 176.300 0.095 0.000 0.982 180 D CA 2.377 56.468 54.000 0.151 0.000 0.828 180 D CB -0.932 39.926 40.800 0.096 0.000 0.967 180 D HN 0.206 nan 8.370 nan 0.000 0.464 181 T N -1.431 113.075 114.554 -0.081 0.000 2.652 181 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 181 T C 1.934 176.670 174.700 0.059 0.000 1.039 181 T CA 1.054 62.964 62.100 -0.316 0.000 1.153 181 T CB -1.050 67.147 68.868 -1.118 0.000 0.863 181 T HN 0.242 nan 8.240 nan 0.000 0.428 182 W N 2.474 123.766 121.300 -0.014 0.000 2.342 182 W HA 0.057 4.717 4.660 0.000 0.000 0.297 182 W C 2.551 179.217 176.519 0.246 0.000 1.213 182 W CA 1.368 58.858 57.345 0.241 0.000 1.251 182 W CB -0.707 28.815 29.460 0.103 0.000 1.136 182 W HN 0.381 nan 8.180 nan 0.000 0.526 183 G N -0.087 108.970 108.800 0.428 0.000 2.422 183 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 183 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 183 G C 1.604 176.555 174.900 0.084 0.000 1.146 183 G CA 0.893 46.131 45.100 0.230 0.000 0.769 183 G HN 0.250 nan 8.290 nan 0.000 0.547 184 R N -0.975 119.628 120.500 0.171 0.000 2.090 184 R HA 0.036 4.376 4.340 -0.000 0.000 0.228 184 R C 2.265 178.700 176.300 0.226 0.000 1.110 184 R CA 0.925 57.140 56.100 0.192 0.000 0.973 184 R CB -0.471 29.971 30.300 0.237 0.000 0.869 184 R HN 0.394 nan 8.270 nan 0.000 0.440 185 F N 2.057 122.080 119.950 0.122 0.000 2.069 185 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 185 F C 2.191 177.914 175.800 -0.128 0.000 1.113 185 F CA 2.191 60.217 58.000 0.043 0.000 1.214 185 F CB -1.063 38.009 39.000 0.120 0.000 0.978 185 F HN -0.018 nan 8.300 nan 0.000 0.474 186 T N -2.258 111.864 114.554 -0.720 0.000 3.085 186 T HA -0.062 4.288 4.350 -0.000 0.000 0.263 186 T C 1.784 176.202 174.700 -0.470 0.000 1.127 186 T CA 0.837 62.380 62.100 -0.928 0.000 1.103 186 T CB -0.656 67.361 68.868 -1.419 0.000 0.921 186 T HN 0.567 nan 8.240 nan 0.000 0.510 187 E N 2.238 122.302 120.200 -0.226 0.000 2.114 187 E HA -0.321 4.029 4.350 -0.000 0.000 0.199 187 E C 2.418 179.057 176.600 0.065 0.000 1.008 187 E CA 1.628 57.986 56.400 -0.070 0.000 0.810 187 E CB -0.213 29.512 29.700 0.041 0.000 0.739 187 E HN 0.763 nan 8.360 nan 0.000 0.456 188 R N 0.017 120.593 120.500 0.127 0.000 2.211 188 R HA -0.121 4.219 4.340 -0.000 0.000 0.240 188 R C 2.204 178.700 176.300 0.327 0.000 1.144 188 R CA 1.698 57.963 56.100 0.274 0.000 0.992 188 R CB -0.309 30.092 30.300 0.169 0.000 0.869 188 R HN 0.014 nan 8.270 nan 0.000 0.462 189 S N 0.308 116.138 115.700 0.217 0.000 2.541 189 S HA 0.011 4.481 4.470 -0.000 0.000 0.219 189 S C 1.915 176.710 174.600 0.325 0.000 1.025 189 S CA 0.391 58.803 58.200 0.353 0.000 0.917 189 S CB -0.012 63.496 63.200 0.513 0.000 0.859 189 S HN 0.219 nan 8.310 nan 0.000 0.584 190 V N 2.254 122.121 119.914 -0.078 0.000 2.688 190 V HA 0.055 4.175 4.120 -0.000 0.000 0.256 190 V C 2.520 178.598 176.094 -0.026 0.000 1.084 190 V CA 1.530 63.711 62.300 -0.199 0.000 1.103 190 V CB -1.711 29.815 31.823 -0.496 0.000 0.688 190 V HN 0.542 nan 8.190 nan 0.000 0.480 191 A N -1.184 121.576 122.820 -0.101 0.000 2.167 191 A HA 0.030 4.350 4.320 -0.000 0.000 0.214 191 A C 1.855 179.207 177.584 -0.387 0.000 1.151 191 A CA 1.140 52.910 52.037 -0.444 0.000 0.735 191 A CB -0.472 17.966 19.000 -0.936 0.000 0.802 191 A HN 0.657 nan 8.150 nan 0.000 0.467 192 Y N -0.701 119.705 120.300 0.178 0.000 2.483 192 Y HA 0.224 4.774 4.550 -0.000 0.000 0.258 192 Y C 0.785 176.842 175.900 0.262 0.000 1.083 192 Y CA 0.125 58.373 58.100 0.246 0.000 1.283 192 Y CB 0.453 39.035 38.460 0.203 0.000 1.178 192 Y HN 0.513 nan 8.280 nan 0.000 0.515 193 Q N 0.619 120.664 119.800 0.408 0.000 2.315 193 Q HA 0.462 4.802 4.340 -0.000 0.000 0.273 193 Q C -3.251 172.970 176.000 0.368 0.000 1.053 193 Q CA -2.497 53.521 55.803 0.358 0.000 0.817 193 Q CB 3.017 31.965 28.738 0.349 0.000 1.326 193 Q HN -0.197 nan 8.270 nan 0.000 0.423 194 P HA 0.020 nan 4.420 nan 0.000 0.268 194 P C -1.213 176.312 177.300 0.376 0.000 1.208 194 P CA 0.140 63.386 63.100 0.243 0.000 0.777 194 P CB 0.397 32.176 31.700 0.133 0.000 0.875 195 W N 1.609 122.799 121.300 -0.184 0.000 2.739 195 W HA 0.329 4.989 4.660 -0.000 0.000 0.331 195 W C -0.461 175.678 176.519 -0.633 0.000 1.049 195 W CA -0.564 56.510 57.345 -0.452 0.000 1.234 195 W CB 1.064 30.032 29.460 -0.821 0.000 1.404 195 W HN 0.109 nan 8.180 nan 0.000 0.477 196 I N 2.959 123.435 120.570 -0.158 0.000 2.352 196 I HA 0.151 4.321 4.170 -0.000 0.000 0.290 196 I C -0.246 175.897 176.117 0.044 0.000 1.036 196 I CA -1.435 59.865 61.300 -0.001 0.000 1.336 196 I CB -0.407 37.661 38.000 0.114 0.000 1.407 196 I HN 0.372 nan 8.210 nan 0.000 0.497 197 W N 5.417 127.012 121.300 0.492 0.000 2.315 197 W HA 0.442 5.102 4.660 -0.000 0.000 0.316 197 W C 0.210 177.027 176.519 0.496 0.000 1.211 197 W CA -0.407 57.239 57.345 0.500 0.000 1.201 197 W CB 1.056 30.811 29.460 0.493 0.000 1.184 197 W HN 0.342 nan 8.180 nan 0.000 0.544 198 T N 2.539 117.522 114.554 0.716 0.000 2.841 198 T HA 0.520 4.870 4.350 -0.000 0.000 0.285 198 T C -0.165 174.713 174.700 0.296 0.000 0.991 198 T CA -0.686 61.691 62.100 0.463 0.000 0.966 198 T CB 1.214 70.298 68.868 0.361 0.000 0.962 198 T HN 0.517 nan 8.240 nan 0.000 0.438 199 A N 2.782 125.692 122.820 0.150 0.000 2.492 199 A HA 0.620 4.940 4.320 -0.000 0.000 0.254 199 A C 0.878 178.437 177.584 -0.042 0.000 1.091 199 A CA -0.116 51.826 52.037 -0.158 0.000 0.768 199 A CB -0.155 18.659 19.000 -0.310 0.000 1.028 199 A HN 0.960 nan 8.150 nan 0.000 0.498 200 G N 1.025 109.709 108.800 -0.193 0.000 2.601 200 G HA2 0.408 4.368 3.960 -0.000 0.000 0.317 200 G HA3 0.408 4.368 3.960 -0.000 0.000 0.317 200 G C 0.708 175.393 174.900 -0.357 0.000 1.246 200 G CA -0.070 44.752 45.100 -0.463 0.000 1.012 200 G HN 0.752 nan 8.290 nan 0.000 0.494 201 N N -0.852 117.480 118.700 -0.614 0.000 2.331 201 N HA -0.141 4.599 4.740 -0.000 0.000 0.180 201 N C 1.235 176.430 175.510 -0.524 0.000 1.019 201 N CA 1.034 53.605 53.050 -0.798 0.000 0.881 201 N CB -0.402 37.438 38.487 -1.078 0.000 0.972 201 N HN 0.595 nan 8.380 nan 0.000 0.435 202 H N 0.248 119.085 119.070 -0.388 0.000 2.521 202 H HA 0.060 4.616 4.556 0.000 0.000 0.286 202 H C 0.823 175.987 175.328 -0.274 0.000 1.034 202 H CA 0.846 56.677 56.048 -0.362 0.000 1.278 202 H CB 0.481 29.889 29.762 -0.590 0.000 1.386 202 H HN 0.325 nan 8.280 nan 0.000 0.567 203 E N 0.274 120.380 120.200 -0.156 0.000 2.299 203 E HA -0.003 4.347 4.350 -0.000 0.000 0.193 203 E C 2.227 178.761 176.600 -0.109 0.000 0.998 203 E CA -0.023 56.357 56.400 -0.034 0.000 0.851 203 E CB 0.026 29.611 29.700 -0.191 0.000 0.795 203 E HN 0.425 nan 8.360 nan 0.000 0.492 204 I N 1.058 121.360 120.570 -0.447 0.000 2.118 204 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 204 I C 0.415 176.311 176.117 -0.369 0.000 1.070 204 I CA 1.207 61.983 61.300 -0.873 0.000 1.327 204 I CB -0.336 37.256 38.000 -0.681 0.000 1.034 204 I HN 0.142 nan 8.210 nan 0.000 0.405 205 E N 0.145 120.280 120.200 -0.109 0.000 2.297 205 E HA -0.280 4.070 4.350 -0.000 0.000 0.228 205 E C -0.257 176.464 176.600 0.202 0.000 1.213 205 E CA -0.010 56.489 56.400 0.165 0.000 0.712 205 E CB -1.677 28.163 29.700 0.233 0.000 1.202 205 E HN 0.338 nan 8.360 nan 0.000 0.376 206 F N 1.025 120.954 119.950 -0.035 0.000 2.468 206 F HA 0.343 4.870 4.527 -0.000 0.000 0.356 206 F C 0.480 176.291 175.800 0.018 0.000 1.167 206 F CA -0.223 57.754 58.000 -0.038 0.000 1.135 206 F CB 0.417 39.359 39.000 -0.097 0.000 1.197 206 F HN 0.084 nan 8.300 nan 0.000 0.569 207 A N 8.455 131.082 122.820 -0.322 0.000 3.165 207 A HA 0.437 4.757 4.320 -0.000 0.000 0.331 207 A C -1.943 175.369 177.584 -0.453 0.000 1.034 207 A CA -1.283 50.554 52.037 -0.333 0.000 0.906 207 A CB -0.261 18.593 19.000 -0.243 0.000 1.054 207 A HN 0.551 nan 8.150 nan 0.000 0.484 208 P HA -0.246 nan 4.420 nan 0.000 0.216 208 P C 1.013 178.150 177.300 -0.272 0.000 1.154 208 P CA 1.827 64.644 63.100 -0.471 0.000 0.865 208 P CB 0.271 31.682 31.700 -0.482 0.000 0.789 209 E N 0.077 120.134 120.200 -0.239 0.000 2.130 209 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 209 E C 1.684 178.161 176.600 -0.206 0.000 0.998 209 E CA 1.225 57.519 56.400 -0.177 0.000 0.806 209 E CB -1.276 28.333 29.700 -0.150 0.000 0.738 209 E HN 0.460 nan 8.360 nan 0.000 0.459 210 I N -2.791 117.598 120.570 -0.301 0.000 3.889 210 I HA 0.303 4.473 4.170 -0.000 0.000 0.332 210 I C -0.384 175.611 176.117 -0.203 0.000 1.493 210 I CA -0.431 60.623 61.300 -0.409 0.000 1.158 210 I CB -0.101 37.360 38.000 -0.899 0.000 1.117 210 I HN -0.120 nan 8.210 nan 0.000 0.411 211 N N 2.018 120.613 118.700 -0.176 0.000 2.725 211 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 211 N C -0.605 174.795 175.510 -0.183 0.000 1.103 211 N CA 1.017 53.987 53.050 -0.134 0.000 0.707 211 N CB -0.689 37.774 38.487 -0.041 0.000 1.043 211 N HN 0.599 nan 8.380 nan 0.000 0.553 212 E N 0.043 120.071 120.200 -0.286 0.000 2.129 212 E HA 0.379 4.729 4.350 -0.000 0.000 0.268 212 E C 1.023 177.499 176.600 -0.207 0.000 0.900 212 E CA -0.175 56.046 56.400 -0.297 0.000 0.755 212 E CB 1.093 30.474 29.700 -0.532 0.000 1.117 212 E HN 0.342 nan 8.360 nan 0.000 0.410 213 T N -0.793 113.718 114.554 -0.072 0.000 3.332 213 T HA 0.178 4.528 4.350 -0.000 0.000 0.304 213 T C 0.238 175.064 174.700 0.209 0.000 0.971 213 T CA -0.458 61.666 62.100 0.041 0.000 0.954 213 T CB 0.242 69.134 68.868 0.040 0.000 1.175 213 T HN 0.221 nan 8.240 nan 0.000 0.519 214 E N 2.838 123.128 120.200 0.151 0.000 2.055 214 E HA 0.350 4.700 4.350 -0.000 0.000 0.274 214 E C -2.678 174.021 176.600 0.165 0.000 0.949 214 E CA -2.488 54.008 56.400 0.161 0.000 0.775 214 E CB 1.046 30.832 29.700 0.143 0.000 1.097 214 E HN 0.171 nan 8.360 nan 0.000 0.404 215 P HA -0.107 nan 4.420 nan 0.000 0.263 215 P C -0.654 176.670 177.300 0.040 0.000 1.175 215 P CA 0.453 63.494 63.100 -0.100 0.000 0.761 215 P CB 0.038 31.643 31.700 -0.159 0.000 0.794 216 F N -0.399 119.604 119.950 0.088 0.000 3.034 216 F HA -0.297 4.230 4.527 -0.000 0.000 0.286 216 F C 1.732 177.646 175.800 0.190 0.000 0.804 216 F CA 1.282 59.372 58.000 0.151 0.000 1.161 216 F CB -2.076 37.022 39.000 0.163 0.000 1.317 216 F HN 0.355 nan 8.300 nan 0.000 0.453 217 K N 1.061 121.614 120.400 0.254 0.000 1.969 217 K HA -0.142 4.178 4.320 -0.000 0.000 0.216 217 K C -0.769 175.840 176.600 0.014 0.000 1.048 217 K CA 2.183 58.585 56.287 0.192 0.000 0.948 217 K CB -0.879 31.763 32.500 0.237 0.000 0.726 217 K HN 0.167 nan 8.250 nan 0.000 0.442 218 P HA -0.151 nan 4.420 nan 0.000 0.216 218 P C 1.074 178.014 177.300 -0.600 0.000 1.150 218 P CA 1.034 63.715 63.100 -0.699 0.000 0.837 218 P CB -0.107 31.175 31.700 -0.697 0.000 0.786 219 F N 1.486 121.177 119.950 -0.431 0.000 2.075 219 F HA -0.209 4.318 4.527 -0.000 0.000 0.297 219 F C 2.251 177.976 175.800 -0.125 0.000 1.113 219 F CA 2.086 59.895 58.000 -0.318 0.000 1.218 219 F CB -1.119 37.901 39.000 0.034 0.000 0.984 219 F HN -0.060 nan 8.300 nan 0.000 0.472 220 S N -0.731 114.862 115.700 -0.178 0.000 2.383 220 S HA -0.286 4.184 4.470 -0.000 0.000 0.229 220 S C 1.993 176.391 174.600 -0.338 0.000 1.030 220 S CA 1.495 59.498 58.200 -0.328 0.000 1.002 220 S CB -1.536 61.545 63.200 -0.198 0.000 0.829 220 S HN 0.533 nan 8.310 nan 0.000 0.467 221 Y N 1.973 122.094 120.300 -0.297 0.000 2.263 221 Y HA 0.111 4.661 4.550 -0.000 0.000 0.292 221 Y C 2.897 178.691 175.900 -0.177 0.000 1.130 221 Y CA 1.270 59.263 58.100 -0.179 0.000 1.179 221 Y CB -0.148 38.147 38.460 -0.275 0.000 0.998 221 Y HN 0.186 nan 8.280 nan 0.000 0.532 222 R N -1.735 118.607 120.500 -0.264 0.000 2.100 222 R HA 0.001 4.341 4.340 -0.000 0.000 0.220 222 R C -0.629 175.234 176.300 -0.729 0.000 1.091 222 R CA 0.664 56.446 56.100 -0.530 0.000 0.986 222 R CB -0.007 29.789 30.300 -0.840 0.000 0.888 222 R HN 0.128 nan 8.270 nan 0.000 0.444 223 Y N 0.290 120.339 120.300 -0.418 0.000 2.328 223 Y HA 0.357 4.907 4.550 -0.000 0.000 0.333 223 Y C -0.132 175.566 175.900 -0.336 0.000 0.958 223 Y CA -0.793 57.027 58.100 -0.467 0.000 1.167 223 Y CB 1.083 38.897 38.460 -1.077 0.000 1.151 223 Y HN -0.043 nan 8.280 nan 0.000 0.470 224 H N 1.772 120.681 119.070 -0.268 0.000 2.573 224 H HA 0.793 5.349 4.556 -0.000 0.000 0.351 224 H C -0.808 174.420 175.328 -0.167 0.000 1.163 224 H CA -1.318 54.514 56.048 -0.360 0.000 1.205 224 H CB 2.379 31.777 29.762 -0.607 0.000 1.605 224 H HN 0.487 nan 8.280 nan 0.000 0.525 225 V N -0.319 119.501 119.914 -0.157 0.000 3.007 225 V HA 0.354 4.474 4.120 -0.000 0.000 0.311 225 V C -2.685 173.215 176.094 -0.324 0.000 1.120 225 V CA -2.471 59.657 62.300 -0.288 0.000 0.980 225 V CB 2.324 33.727 31.823 -0.700 0.000 1.033 225 V HN 0.662 nan 8.190 nan 0.000 0.429 226 P HA 0.129 nan 4.420 nan 0.000 0.226 226 P C 0.252 177.377 177.300 -0.291 0.000 1.783 226 P CA -0.036 62.890 63.100 -0.291 0.000 0.980 226 P CB -0.716 30.879 31.700 -0.175 0.000 1.967 227 Y N 1.036 121.070 120.300 -0.442 0.000 2.242 227 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 227 Y C 1.602 177.379 175.900 -0.205 0.000 1.137 227 Y CA 1.075 58.955 58.100 -0.366 0.000 1.181 227 Y CB -1.422 36.738 38.460 -0.500 0.000 0.989 227 Y HN 0.032 nan 8.280 nan 0.000 0.527 228 E N 1.758 121.524 120.200 -0.723 0.000 2.401 228 E HA -0.086 4.264 4.350 -0.000 0.000 0.199 228 E C 2.061 178.560 176.600 -0.167 0.000 1.023 228 E CA 1.006 57.137 56.400 -0.448 0.000 0.859 228 E CB -0.758 28.595 29.700 -0.578 0.000 0.780 228 E HN 0.615 nan 8.360 nan 0.000 0.523 229 A N 0.921 123.667 122.820 -0.122 0.000 1.898 229 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 229 A C 1.675 179.308 177.584 0.082 0.000 1.181 229 A CA 1.234 53.256 52.037 -0.025 0.000 0.620 229 A CB -0.403 18.585 19.000 -0.020 0.000 0.819 229 A HN 0.271 nan 8.150 nan 0.000 0.442 230 S N -0.777 115.035 115.700 0.186 0.000 2.546 230 S HA 0.366 4.836 4.470 -0.000 0.000 0.265 230 S C 0.122 174.925 174.600 0.337 0.000 1.190 230 S CA -0.315 58.101 58.200 0.360 0.000 1.014 230 S CB 0.080 63.680 63.200 0.666 0.000 1.087 230 S HN 0.339 nan 8.310 nan 0.000 0.525 231 Q N 0.649 120.769 119.800 0.533 0.000 2.302 231 Q HA 0.411 4.751 4.340 -0.000 0.000 0.332 231 Q C -0.222 176.003 176.000 0.374 0.000 0.913 231 Q CA -0.091 55.920 55.803 0.347 0.000 1.098 231 Q CB 0.725 29.618 28.738 0.257 0.000 1.236 231 Q HN 0.482 nan 8.270 nan 0.000 0.436 232 S N -0.104 115.734 115.700 0.230 0.000 2.585 232 S HA 0.161 4.631 4.470 -0.000 0.000 0.273 232 S C 0.967 175.587 174.600 0.033 0.000 1.339 232 S CA 0.067 58.211 58.200 -0.093 0.000 1.028 232 S CB 0.553 63.454 63.200 -0.498 0.000 0.906 232 S HN 0.527 nan 8.310 nan 0.000 0.528 233 T N 0.198 114.707 114.554 -0.075 0.000 3.134 233 T HA 0.388 4.738 4.350 -0.000 0.000 0.260 233 T C 0.164 174.637 174.700 -0.378 0.000 1.027 233 T CA -0.213 61.861 62.100 -0.044 0.000 0.913 233 T CB -0.133 68.765 68.868 0.050 0.000 1.046 233 T HN 0.452 nan 8.240 nan 0.000 0.553 234 S N 1.515 116.640 115.700 -0.958 0.000 2.548 234 S HA 0.438 4.908 4.470 -0.000 0.000 0.278 234 S C -2.620 170.780 174.600 -1.999 0.000 1.150 234 S CA -1.121 56.139 58.200 -1.565 0.000 0.907 234 S CB 2.203 64.437 63.200 -1.611 0.000 1.108 234 S HN -0.091 nan 8.310 nan 0.000 0.459 235 P HA 0.049 nan 4.420 nan 0.000 0.234 235 P C 0.893 177.714 177.300 -0.800 0.000 1.167 235 P CA 0.594 62.797 63.100 -1.495 0.000 0.763 235 P CB -0.203 30.704 31.700 -1.322 0.000 0.835 236 F N -0.637 118.930 119.950 -0.638 0.000 2.661 236 F HA 0.106 4.632 4.527 -0.000 0.000 0.298 236 F C 0.956 176.824 175.800 0.113 0.000 1.137 236 F CA -0.100 57.760 58.000 -0.233 0.000 1.454 236 F CB -0.941 37.916 39.000 -0.239 0.000 1.103 236 F HN 0.085 nan 8.300 nan 0.000 0.577 237 W N -0.165 121.121 121.300 -0.023 0.000 3.259 237 W HA 0.551 5.211 4.660 -0.000 0.000 0.331 237 W C -1.364 174.878 176.519 -0.463 0.000 1.144 237 W CA -2.124 55.078 57.345 -0.238 0.000 1.227 237 W CB -0.059 29.218 29.460 -0.306 0.000 1.371 237 W HN 0.022 nan 8.180 nan 0.000 0.491 238 Y N 0.409 120.556 120.300 -0.256 0.000 2.930 238 Y HA 0.825 5.375 4.550 -0.000 0.000 0.336 238 Y C -0.772 175.290 175.900 0.269 0.000 1.416 238 Y CA -1.247 56.722 58.100 -0.218 0.000 1.091 238 Y CB 0.600 39.010 38.460 -0.083 0.000 1.631 238 Y HN 0.795 nan 8.280 nan 0.000 0.436 239 S N 0.811 116.825 115.700 0.523 0.000 2.607 239 S HA 0.900 5.370 4.470 -0.000 0.000 0.273 239 S C -1.279 173.490 174.600 0.281 0.000 1.148 239 S CA -0.375 58.037 58.200 0.353 0.000 0.833 239 S CB 2.207 65.666 63.200 0.431 0.000 1.130 239 S HN 1.429 nan 8.310 nan 0.000 0.470 240 I N -2.118 118.508 120.570 0.094 0.000 2.841 240 I HA 0.678 4.848 4.170 -0.000 0.000 0.298 240 I C -1.597 174.449 176.117 -0.119 0.000 1.304 240 I CA -1.129 60.196 61.300 0.042 0.000 1.019 240 I CB 2.192 40.269 38.000 0.128 0.000 1.282 240 I HN 0.589 nan 8.210 nan 0.000 0.432 241 K N 3.504 123.832 120.400 -0.119 0.000 2.207 241 K HA 0.761 5.081 4.320 -0.000 0.000 0.255 241 K C -0.925 175.672 176.600 -0.005 0.000 0.941 241 K CA -0.874 55.337 56.287 -0.126 0.000 0.825 241 K CB 2.520 34.955 32.500 -0.109 0.000 1.119 241 K HN 0.681 nan 8.250 nan 0.000 0.430 242 R N 1.564 122.079 120.500 0.026 0.000 2.536 242 R HA 0.483 4.823 4.340 -0.000 0.000 0.269 242 R C -0.375 175.905 176.300 -0.033 0.000 1.113 242 R CA 0.383 56.479 56.100 -0.006 0.000 0.948 242 R CB 1.330 31.633 30.300 0.005 0.000 1.237 242 R HN 0.773 nan 8.270 nan 0.000 0.441 243 A N 2.233 124.984 122.820 -0.114 0.000 5.236 243 A HA -0.372 3.948 4.320 -0.000 0.000 0.326 243 A C 0.902 178.545 177.584 0.098 0.000 1.825 243 A CA 2.061 54.063 52.037 -0.058 0.000 0.710 243 A CB -2.282 16.594 19.000 -0.206 0.000 1.383 243 A HN 1.479 nan 8.150 nan 0.000 0.386 244 S N 0.010 115.841 115.700 0.219 0.000 2.539 244 S HA 0.644 5.114 4.470 -0.000 0.000 0.221 244 S C 0.589 175.415 174.600 0.376 0.000 0.987 244 S CA 1.069 59.446 58.200 0.295 0.000 0.929 244 S CB -0.126 63.312 63.200 0.396 0.000 0.832 244 S HN 2.213 nan 8.310 nan 0.000 0.492 245 A N 1.396 124.424 122.820 0.347 0.000 2.295 245 A HA 0.698 5.018 4.320 -0.000 0.000 0.318 245 A C -0.714 176.995 177.584 0.207 0.000 1.134 245 A CA -0.596 51.634 52.037 0.322 0.000 0.827 245 A CB 0.456 19.569 19.000 0.189 0.000 1.136 245 A HN 0.632 nan 8.150 nan 0.000 0.493 246 H N 0.639 119.773 119.070 0.106 0.000 2.539 246 H HA 0.649 5.205 4.556 -0.000 0.000 0.332 246 H C -1.122 174.210 175.328 0.006 0.000 1.031 246 H CA -0.477 55.605 56.048 0.057 0.000 1.206 246 H CB 0.695 30.485 29.762 0.047 0.000 1.446 246 H HN 0.519 nan 8.280 nan 0.000 0.496 247 I N 6.912 127.519 120.570 0.062 0.000 2.406 247 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 247 I C -0.499 175.679 176.117 0.102 0.000 0.999 247 I CA -0.608 60.712 61.300 0.034 0.000 1.124 247 I CB 1.762 39.717 38.000 -0.075 0.000 1.289 247 I HN 0.500 nan 8.210 nan 0.000 0.441 248 I N 6.469 127.095 120.570 0.093 0.000 2.404 248 I HA 0.419 4.589 4.170 -0.000 0.000 0.293 248 I C -0.651 175.486 176.117 0.033 0.000 0.992 248 I CA -0.882 60.508 61.300 0.149 0.000 1.149 248 I CB 2.128 40.215 38.000 0.144 0.000 1.315 248 I HN 0.184 nan 8.210 nan 0.000 0.446 249 V N 7.280 127.169 119.914 -0.041 0.000 2.448 249 V HA 0.485 4.605 4.120 -0.000 0.000 0.295 249 V C 0.065 176.171 176.094 0.021 0.000 1.025 249 V CA -0.455 61.762 62.300 -0.138 0.000 0.859 249 V CB 1.717 33.211 31.823 -0.549 0.000 0.988 249 V HN 0.507 nan 8.190 nan 0.000 0.431 250 L N 2.667 123.954 121.223 0.107 0.000 2.298 250 L HA 0.720 5.060 4.340 -0.000 0.000 0.268 250 L C 0.142 177.134 176.870 0.203 0.000 1.010 250 L CA -0.576 54.374 54.840 0.184 0.000 0.812 250 L CB 2.035 44.207 42.059 0.188 0.000 1.331 250 L HN 0.601 nan 8.230 nan 0.000 0.450 251 S N -1.102 114.734 115.700 0.228 0.000 2.733 251 S HA 0.247 4.717 4.470 -0.000 0.000 0.307 251 S C 0.529 175.190 174.600 0.102 0.000 1.127 251 S CA -0.641 57.672 58.200 0.188 0.000 1.097 251 S CB 1.196 64.563 63.200 0.278 0.000 1.003 251 S HN 0.589 nan 8.310 nan 0.000 0.477 252 S N 3.722 119.381 115.700 -0.069 0.000 2.419 252 S HA -0.049 4.421 4.470 -0.000 0.000 0.233 252 S C 0.471 174.727 174.600 -0.573 0.000 1.016 252 S CA 1.120 59.111 58.200 -0.347 0.000 0.974 252 S CB -0.327 62.385 63.200 -0.814 0.000 0.786 252 S HN 0.885 nan 8.310 nan 0.000 0.492 253 Y N 0.924 121.275 120.300 0.085 0.000 2.507 253 Y HA 0.469 5.019 4.550 -0.000 0.000 0.254 253 Y C 1.230 177.160 175.900 0.049 0.000 1.171 253 Y CA -0.565 57.557 58.100 0.035 0.000 1.238 253 Y CB -0.052 38.428 38.460 0.033 0.000 1.148 253 Y HN 0.066 nan 8.280 nan 0.000 0.525 254 S N -0.141 115.616 115.700 0.096 0.000 2.718 254 S HA 0.821 5.291 4.470 -0.000 0.000 0.292 254 S C -0.049 174.471 174.600 -0.133 0.000 1.125 254 S CA -0.516 57.752 58.200 0.114 0.000 1.013 254 S CB 0.676 64.055 63.200 0.298 0.000 1.192 254 S HN 0.200 nan 8.310 nan 0.000 0.535 255 A N 0.275 123.010 122.820 -0.142 0.000 2.312 255 A HA 0.645 4.965 4.320 -0.000 0.000 0.328 255 A C -0.915 176.502 177.584 -0.278 0.000 1.158 255 A CA -0.401 51.427 52.037 -0.349 0.000 0.821 255 A CB 0.102 18.989 19.000 -0.188 0.000 1.170 255 A HN 0.900 nan 8.150 nan 0.000 0.490 256 Y N 0.522 120.792 120.300 -0.051 0.000 2.675 256 Y HA 0.472 5.022 4.550 -0.000 0.000 0.248 256 Y C 1.005 176.925 175.900 0.034 0.000 1.161 256 Y CA -1.045 57.076 58.100 0.035 0.000 1.203 256 Y CB -0.917 37.485 38.460 -0.096 0.000 1.262 256 Y HN 0.651 nan 8.280 nan 0.000 0.544 257 G N 1.824 110.643 108.800 0.032 0.000 2.720 257 G HA2 0.033 3.993 3.960 -0.000 0.000 0.237 257 G HA3 0.033 3.993 3.960 -0.000 0.000 0.237 257 G C -0.280 174.473 174.900 -0.245 0.000 1.239 257 G CA -0.666 44.395 45.100 -0.066 0.000 0.847 257 G HN 0.435 nan 8.290 nan 0.000 0.593 258 R N 0.661 120.855 120.500 -0.509 0.000 2.370 258 R HA 0.379 4.719 4.340 -0.000 0.000 0.309 258 R C 1.283 177.223 176.300 -0.599 0.000 1.059 258 R CA 1.003 56.417 56.100 -1.142 0.000 0.981 258 R CB -0.214 29.704 30.300 -0.637 0.000 0.972 258 R HN 1.221 nan 8.270 nan 0.000 0.437 259 G N 2.613 111.109 108.800 -0.506 0.000 2.232 259 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.226 259 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.226 259 G C 0.232 175.157 174.900 0.042 0.000 0.996 259 G CA 0.221 45.272 45.100 -0.082 0.000 0.626 259 G HN 0.808 nan 8.290 nan 0.000 0.509 260 T N -0.380 114.196 114.554 0.037 0.000 2.813 260 T HA 0.524 4.874 4.350 -0.000 0.000 0.297 260 T C -0.726 174.082 174.700 0.180 0.000 1.036 260 T CA -0.360 61.795 62.100 0.091 0.000 1.044 260 T CB 1.776 70.674 68.868 0.049 0.000 0.993 260 T HN -0.006 nan 8.240 nan 0.000 0.535 261 P HA -0.121 nan 4.420 nan 0.000 0.215 261 P C 1.809 179.206 177.300 0.162 0.000 1.153 261 P CA 1.046 64.311 63.100 0.275 0.000 0.853 261 P CB 0.047 31.997 31.700 0.415 0.000 0.788 262 Q N -1.636 117.997 119.800 -0.278 0.000 2.050 262 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 262 Q C 2.165 178.125 176.000 -0.066 0.000 0.980 262 Q CA 1.387 56.700 55.803 -0.818 0.000 0.840 262 Q CB -0.664 27.338 28.738 -1.227 0.000 0.898 262 Q HN 0.167 nan 8.270 nan 0.000 0.424 263 Y N 1.123 121.461 120.300 0.063 0.000 2.053 263 Y HA -0.290 4.260 4.550 0.000 0.000 0.277 263 Y C 2.319 178.384 175.900 0.276 0.000 1.159 263 Y CA 2.404 60.678 58.100 0.291 0.000 1.125 263 Y CB -0.715 37.913 38.460 0.280 0.000 0.969 263 Y HN 0.098 nan 8.280 nan 0.000 0.492 264 T N 0.122 114.966 114.554 0.484 0.000 2.635 264 T HA -0.322 4.028 4.350 -0.000 0.000 0.267 264 T C 1.336 176.159 174.700 0.204 0.000 1.040 264 T CA 1.949 64.250 62.100 0.334 0.000 1.156 264 T CB -0.999 68.053 68.868 0.307 0.000 0.863 264 T HN 0.728 nan 8.240 nan 0.000 0.430 265 W N 1.603 122.950 121.300 0.079 0.000 2.333 265 W HA -0.115 4.545 4.660 -0.000 0.000 0.316 265 W C 2.032 178.535 176.519 -0.027 0.000 1.215 265 W CA 0.834 58.226 57.345 0.078 0.000 1.278 265 W CB -0.793 28.807 29.460 0.232 0.000 1.154 265 W HN 0.157 nan 8.180 nan 0.000 0.486 266 L N 1.912 123.181 121.223 0.077 0.000 2.081 266 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 266 L C 2.490 179.090 176.870 -0.449 0.000 1.080 266 L CA 2.563 57.248 54.840 -0.258 0.000 0.754 266 L CB -1.244 40.691 42.059 -0.206 0.000 0.893 266 L HN 0.114 nan 8.230 nan 0.000 0.433 267 K N -0.414 119.729 120.400 -0.428 0.000 1.969 267 K HA -0.285 4.035 4.320 -0.000 0.000 0.216 267 K C 2.307 178.544 176.600 -0.604 0.000 1.048 267 K CA 2.001 57.820 56.287 -0.781 0.000 0.948 267 K CB -0.211 31.866 32.500 -0.706 0.000 0.726 267 K HN 0.125 nan 8.250 nan 0.000 0.442 268 K N 0.917 121.060 120.400 -0.429 0.000 2.059 268 K HA -0.242 4.078 4.320 -0.000 0.000 0.212 268 K C 2.008 178.337 176.600 -0.452 0.000 1.050 268 K CA 2.100 58.174 56.287 -0.356 0.000 0.927 268 K CB -0.230 32.127 32.500 -0.239 0.000 0.714 268 K HN 0.195 nan 8.250 nan 0.000 0.447 269 E N 0.433 120.228 120.200 -0.675 0.000 2.085 269 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 269 E C 1.770 178.026 176.600 -0.575 0.000 0.994 269 E CA 1.404 57.366 56.400 -0.729 0.000 0.801 269 E CB -0.287 28.618 29.700 -1.325 0.000 0.743 269 E HN 0.339 nan 8.360 nan 0.000 0.453 270 L N -0.014 120.812 121.223 -0.662 0.000 2.079 270 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 270 L C 2.611 179.069 176.870 -0.686 0.000 1.081 270 L CA 1.474 55.833 54.840 -0.803 0.000 0.752 270 L CB -0.278 41.061 42.059 -1.200 0.000 0.896 270 L HN 0.130 nan 8.230 nan 0.000 0.433 271 R N -0.150 120.061 120.500 -0.481 0.000 2.189 271 R HA -0.091 4.249 4.340 -0.000 0.000 0.218 271 R C 1.782 177.987 176.300 -0.157 0.000 1.074 271 R CA 0.678 56.660 56.100 -0.196 0.000 0.991 271 R CB -0.042 30.166 30.300 -0.154 0.000 0.883 271 R HN 0.356 nan 8.270 nan 0.000 0.457 272 K N 0.639 120.910 120.400 -0.215 0.000 2.487 272 K HA 0.091 4.411 4.320 -0.000 0.000 0.192 272 K C 0.132 176.661 176.600 -0.118 0.000 1.027 272 K CA 0.179 56.389 56.287 -0.127 0.000 1.054 272 K CB 0.498 32.941 32.500 -0.095 0.000 0.824 272 K HN -0.047 nan 8.250 nan 0.000 0.510 273 V N 2.345 122.117 119.914 -0.238 0.000 2.572 273 V HA 0.038 4.158 4.120 -0.000 0.000 0.291 273 V C 0.203 176.231 176.094 -0.109 0.000 1.039 273 V CA 0.022 62.137 62.300 -0.308 0.000 1.055 273 V CB 0.711 32.263 31.823 -0.452 0.000 0.969 273 V HN 0.105 nan 8.190 nan 0.000 0.482 274 K N 4.802 125.185 120.400 -0.030 0.000 2.464 274 K HA 0.401 4.721 4.320 -0.000 0.000 0.252 274 K C 0.689 177.284 176.600 -0.009 0.000 1.000 274 K CA -0.715 55.570 56.287 -0.003 0.000 0.951 274 K CB 1.237 33.761 32.500 0.039 0.000 1.183 274 K HN 0.413 nan 8.250 nan 0.000 0.445 275 R N 0.382 120.822 120.500 -0.100 0.000 2.237 275 R HA -0.078 4.262 4.340 -0.000 0.000 0.219 275 R C 1.342 177.646 176.300 0.005 0.000 1.080 275 R CA 1.039 57.035 56.100 -0.172 0.000 0.995 275 R CB -0.231 29.693 30.300 -0.626 0.000 0.875 275 R HN 0.524 nan 8.270 nan 0.000 0.462 276 S N 0.167 115.904 115.700 0.061 0.000 2.453 276 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 276 S C 1.760 176.446 174.600 0.144 0.000 1.005 276 S CA 0.742 59.080 58.200 0.230 0.000 0.949 276 S CB 0.173 63.482 63.200 0.182 0.000 0.774 276 S HN 0.410 nan 8.310 nan 0.000 0.510 277 E N 1.664 121.923 120.200 0.098 0.000 2.152 277 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 277 E C -0.199 176.461 176.600 0.100 0.000 0.934 277 E CA 0.931 57.382 56.400 0.086 0.000 0.869 277 E CB 0.489 30.240 29.700 0.084 0.000 0.842 277 E HN 0.549 nan 8.360 nan 0.000 0.472 278 T N 0.587 115.213 114.554 0.120 0.000 3.155 278 T HA 0.301 4.651 4.350 -0.000 0.000 0.384 278 T C -2.040 172.739 174.700 0.131 0.000 1.351 278 T CA -1.820 60.377 62.100 0.161 0.000 1.198 278 T CB 1.451 70.455 68.868 0.226 0.000 1.106 278 T HN -0.026 nan 8.240 nan 0.000 0.564 279 P HA -0.129 nan 4.420 nan 0.000 0.216 279 P C -0.122 177.080 177.300 -0.164 0.000 1.153 279 P CA 0.908 63.983 63.100 -0.043 0.000 0.858 279 P CB 0.002 31.588 31.700 -0.190 0.000 0.789 280 W N 0.833 122.261 121.300 0.214 0.000 2.358 280 W HA 0.405 5.065 4.660 -0.000 0.000 0.307 280 W C 0.154 176.745 176.519 0.120 0.000 1.203 280 W CA -0.809 56.657 57.345 0.202 0.000 1.279 280 W CB 0.345 29.962 29.460 0.261 0.000 1.264 280 W HN -0.144 nan 8.180 nan 0.000 0.474 281 L N 6.642 128.045 121.223 0.301 0.000 2.277 281 L HA 0.576 4.916 4.340 -0.000 0.000 0.284 281 L C -0.780 176.118 176.870 0.046 0.000 1.028 281 L CA -0.661 54.261 54.840 0.136 0.000 0.835 281 L CB 0.011 42.098 42.059 0.047 0.000 1.215 281 L HN 0.315 nan 8.230 nan 0.000 0.425 282 I N 5.000 125.558 120.570 -0.020 0.000 2.493 282 I HA 0.555 4.725 4.170 -0.000 0.000 0.298 282 I C -0.674 175.354 176.117 -0.149 0.000 0.998 282 I CA -0.987 60.223 61.300 -0.150 0.000 1.137 282 I CB 2.109 39.982 38.000 -0.212 0.000 1.310 282 I HN 0.221 nan 8.210 nan 0.000 0.445 283 V N 6.319 126.100 119.914 -0.221 0.000 2.680 283 V HA 0.527 4.647 4.120 -0.000 0.000 0.309 283 V C -0.318 175.709 176.094 -0.112 0.000 1.052 283 V CA -0.570 61.607 62.300 -0.205 0.000 0.908 283 V CB 2.382 33.945 31.823 -0.433 0.000 1.001 283 V HN 0.456 nan 8.190 nan 0.000 0.431 284 L N 5.737 126.936 121.223 -0.041 0.000 2.354 284 L HA 0.843 5.183 4.340 -0.000 0.000 0.269 284 L C -0.421 176.483 176.870 0.057 0.000 1.005 284 L CA -0.529 54.328 54.840 0.029 0.000 0.819 284 L CB 1.905 43.980 42.059 0.026 0.000 1.311 284 L HN 0.777 nan 8.230 nan 0.000 0.423 285 M N -1.088 118.569 119.600 0.095 0.000 2.895 285 M HA 0.347 4.827 4.480 -0.000 0.000 0.271 285 M C -0.656 175.736 176.300 0.153 0.000 1.174 285 M CA -0.745 54.625 55.300 0.117 0.000 0.816 285 M CB 2.341 34.994 32.600 0.088 0.000 1.647 285 M HN 0.454 nan 8.290 nan 0.000 0.506 286 H N 0.797 119.896 119.070 0.047 0.000 2.300 286 H HA 0.384 4.940 4.556 -0.000 0.000 0.312 286 H C 0.263 175.600 175.328 0.014 0.000 1.057 286 H CA 2.009 58.098 56.048 0.069 0.000 1.380 286 H CB 0.337 30.174 29.762 0.125 0.000 1.424 286 H HN 0.663 nan 8.280 nan 0.000 0.534 287 S N 3.000 118.617 115.700 -0.140 0.000 2.481 287 S HA 0.183 4.653 4.470 -0.000 0.000 0.276 287 S C -2.535 172.000 174.600 -0.109 0.000 1.247 287 S CA -1.484 56.584 58.200 -0.219 0.000 1.053 287 S CB 0.488 63.511 63.200 -0.294 0.000 0.925 287 S HN 0.296 nan 8.310 nan 0.000 0.491 288 P HA 0.145 nan 4.420 nan 0.000 0.281 288 P C 0.625 177.860 177.300 -0.108 0.000 1.252 288 P CA -0.383 62.699 63.100 -0.030 0.000 0.778 288 P CB 0.836 32.541 31.700 0.009 0.000 0.895 289 L N 2.242 123.382 121.223 -0.137 0.000 2.109 289 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 289 L C 0.578 177.035 176.870 -0.688 0.000 1.086 289 L CA 1.523 56.138 54.840 -0.375 0.000 0.760 289 L CB -0.459 41.410 42.059 -0.316 0.000 0.910 289 L HN 0.363 nan 8.230 nan 0.000 0.437 290 Y N 0.434 120.500 120.300 -0.390 0.000 2.345 290 Y HA 0.375 4.925 4.550 0.000 0.000 0.331 290 Y C -0.097 175.718 175.900 -0.141 0.000 0.959 290 Y CA -0.780 57.061 58.100 -0.432 0.000 1.204 290 Y CB 1.003 39.085 38.460 -0.629 0.000 1.135 290 Y HN -0.015 nan 8.280 nan 0.000 0.477 291 N N 0.908 119.659 118.700 0.084 0.000 2.425 291 N HA 0.166 4.906 4.740 -0.000 0.000 0.289 291 N C -0.509 175.282 175.510 0.469 0.000 1.074 291 N CA -0.128 53.075 53.050 0.256 0.000 0.905 291 N CB 1.557 40.151 38.487 0.178 0.000 1.586 291 N HN 0.528 nan 8.380 nan 0.000 0.490 292 S N 1.600 117.561 115.700 0.435 0.000 2.568 292 S HA 0.223 4.692 4.470 -0.000 0.000 0.232 292 S C -0.212 174.428 174.600 0.067 0.000 0.975 292 S CA -0.367 57.993 58.200 0.266 0.000 0.949 292 S CB -0.296 62.937 63.200 0.055 0.000 0.829 292 S HN 0.452 nan 8.310 nan 0.000 0.479 293 Y N 2.189 122.541 120.300 0.087 0.000 2.374 293 Y HA 0.454 5.004 4.550 -0.000 0.000 0.322 293 Y C 1.675 177.599 175.900 0.041 0.000 1.275 293 Y CA -0.967 57.146 58.100 0.021 0.000 1.307 293 Y CB 0.531 39.013 38.460 0.037 0.000 1.282 293 Y HN 0.021 nan 8.280 nan 0.000 0.509 294 N N -0.474 118.324 118.700 0.163 0.000 2.171 294 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 294 N C 0.289 175.919 175.510 0.201 0.000 1.021 294 N CA 0.753 53.860 53.050 0.094 0.000 0.854 294 N CB -0.251 38.245 38.487 0.016 0.000 0.994 294 N HN 0.627 nan 8.380 nan 0.000 0.426 295 H N 1.377 120.466 119.070 0.033 0.000 3.046 295 H HA -0.077 4.479 4.556 -0.000 0.000 0.303 295 H C 0.156 175.423 175.328 -0.102 0.000 1.002 295 H CA 0.356 56.310 56.048 -0.158 0.000 1.460 295 H CB 0.084 29.676 29.762 -0.282 0.000 1.493 295 H HN 0.328 nan 8.280 nan 0.000 0.559 296 H N 2.393 121.373 119.070 -0.151 0.000 3.080 296 H HA -0.261 4.295 4.556 -0.000 0.000 0.254 296 H C -0.080 175.265 175.328 0.028 0.000 1.179 296 H CA 0.879 56.839 56.048 -0.146 0.000 1.144 296 H CB -2.137 27.439 29.762 -0.310 0.000 1.261 296 H HN 0.484 nan 8.280 nan 0.000 0.333 297 F N 2.162 122.149 119.950 0.061 0.000 2.602 297 F HA 0.107 4.634 4.527 -0.000 0.000 0.385 297 F C 1.472 177.287 175.800 0.026 0.000 1.063 297 F CA 1.171 59.204 58.000 0.055 0.000 1.233 297 F CB 0.157 39.187 39.000 0.049 0.000 1.067 297 F HN 0.302 nan 8.300 nan 0.000 0.564 298 M N 3.464 122.626 119.600 -0.730 0.000 2.921 298 M HA -0.300 4.180 4.480 -0.000 0.000 0.206 298 M C 0.946 177.050 176.300 -0.327 0.000 0.574 298 M CA 1.089 55.981 55.300 -0.681 0.000 0.746 298 M CB -1.502 30.587 32.600 -0.851 0.000 2.693 298 M HN 0.746 nan 8.290 nan 0.000 0.439 299 E N -0.038 120.054 120.200 -0.180 0.000 2.112 299 E HA -0.009 4.341 4.350 -0.000 0.000 0.190 299 E C 2.004 178.506 176.600 -0.165 0.000 0.979 299 E CA 1.017 57.357 56.400 -0.100 0.000 0.814 299 E CB 0.003 29.714 29.700 0.018 0.000 0.762 299 E HN 0.756 nan 8.360 nan 0.000 0.460 300 G N 1.326 109.999 108.800 -0.211 0.000 2.586 300 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 300 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 300 G C 1.205 175.901 174.900 -0.340 0.000 1.128 300 G CA 0.221 45.160 45.100 -0.268 0.000 0.774 300 G HN 0.059 nan 8.290 nan 0.000 0.543 301 E N 1.395 121.393 120.200 -0.336 0.000 2.055 301 E HA -0.256 4.094 4.350 -0.000 0.000 0.209 301 E C 2.912 179.315 176.600 -0.328 0.000 1.036 301 E CA 1.368 57.562 56.400 -0.344 0.000 0.849 301 E CB -0.957 28.565 29.700 -0.297 0.000 0.767 301 E HN 0.326 nan 8.360 nan 0.000 0.461 302 A N 1.464 124.123 122.820 -0.268 0.000 1.852 302 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 302 A C 2.357 179.642 177.584 -0.499 0.000 1.215 302 A CA 2.724 54.602 52.037 -0.265 0.000 0.641 302 A CB -0.925 18.010 19.000 -0.108 0.000 0.838 302 A HN 0.390 nan 8.150 nan 0.000 0.450 303 M N -1.142 118.045 119.600 -0.687 0.000 2.337 303 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 303 M C 2.172 177.999 176.300 -0.789 0.000 1.067 303 M CA 1.858 56.488 55.300 -1.117 0.000 1.074 303 M CB -0.132 31.877 32.600 -0.987 0.000 1.395 303 M HN 0.496 nan 8.290 nan 0.000 0.431 304 R N -0.374 119.801 120.500 -0.541 0.000 2.061 304 R HA -0.144 4.196 4.340 -0.000 0.000 0.230 304 R C 2.213 178.243 176.300 -0.450 0.000 1.140 304 R CA 2.140 57.970 56.100 -0.450 0.000 0.940 304 R CB -0.740 29.285 30.300 -0.458 0.000 0.839 304 R HN 0.597 nan 8.270 nan 0.000 0.429 305 T N -0.845 113.465 114.554 -0.408 0.000 2.918 305 T HA -0.145 4.205 4.350 -0.000 0.000 0.271 305 T C 1.626 176.083 174.700 -0.406 0.000 1.104 305 T CA 1.525 63.428 62.100 -0.327 0.000 1.114 305 T CB -0.034 68.688 68.868 -0.244 0.000 0.855 305 T HN 0.073 nan 8.240 nan 0.000 0.518 306 K N -0.829 119.181 120.400 -0.651 0.000 2.287 306 K HA 0.386 4.706 4.320 -0.000 0.000 0.199 306 K C 1.044 176.994 176.600 -1.083 0.000 1.061 306 K CA 0.386 56.149 56.287 -0.874 0.000 0.976 306 K CB 0.179 31.957 32.500 -1.203 0.000 0.898 306 K HN 0.425 nan 8.250 nan 0.000 0.492 307 F N 0.030 119.420 119.950 -0.933 0.000 2.746 307 F HA 0.321 4.848 4.527 -0.000 0.000 0.313 307 F C 1.719 176.741 175.800 -1.298 0.000 1.095 307 F CA -0.619 56.569 58.000 -1.354 0.000 1.224 307 F CB -0.157 38.057 39.000 -1.311 0.000 1.060 307 F HN 0.054 nan 8.300 nan 0.000 0.584 308 E N 1.365 121.223 120.200 -0.570 0.000 2.049 308 E HA -0.266 4.084 4.350 -0.000 0.000 0.198 308 E C 2.410 178.974 176.600 -0.060 0.000 1.007 308 E CA 1.856 58.133 56.400 -0.205 0.000 0.809 308 E CB -0.073 29.603 29.700 -0.039 0.000 0.749 308 E HN 0.232 nan 8.360 nan 0.000 0.450 309 A N 0.662 123.447 122.820 -0.058 0.000 1.903 309 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 309 A C 1.880 179.634 177.584 0.283 0.000 1.191 309 A CA 1.870 53.977 52.037 0.117 0.000 0.638 309 A CB -1.325 17.759 19.000 0.141 0.000 0.823 309 A HN 0.560 nan 8.150 nan 0.000 0.451 310 W N -0.738 120.537 121.300 -0.041 0.000 2.335 310 W HA -0.125 4.535 4.660 -0.000 0.000 0.311 310 W C 2.096 178.772 176.519 0.261 0.000 1.213 310 W CA 0.746 58.134 57.345 0.072 0.000 1.274 310 W CB -1.734 27.645 29.460 -0.135 0.000 1.148 310 W HN 0.366 nan 8.180 nan 0.000 0.498 311 F N 0.195 120.347 119.950 0.337 0.000 2.095 311 F HA -0.204 4.323 4.527 0.000 0.000 0.298 311 F C 2.341 178.249 175.800 0.180 0.000 1.104 311 F CA 0.962 59.084 58.000 0.204 0.000 1.232 311 F CB -1.781 37.300 39.000 0.135 0.000 0.987 311 F HN -0.281 nan 8.300 nan 0.000 0.475 312 V N 0.234 120.364 119.914 0.361 0.000 2.307 312 V HA -0.293 3.827 4.120 -0.000 0.000 0.245 312 V C 2.422 178.610 176.094 0.156 0.000 1.045 312 V CA 2.112 64.544 62.300 0.220 0.000 1.024 312 V CB -0.908 31.020 31.823 0.175 0.000 0.651 312 V HN 0.275 nan 8.190 nan 0.000 0.449 313 K N -0.381 120.116 120.400 0.161 0.000 2.074 313 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 313 K C 1.889 178.392 176.600 -0.161 0.000 1.048 313 K CA 2.117 58.401 56.287 -0.005 0.000 0.926 313 K CB -0.274 32.218 32.500 -0.015 0.000 0.713 313 K HN 0.547 nan 8.250 nan 0.000 0.444 314 Y N 0.627 120.968 120.300 0.069 0.000 2.466 314 Y HA 0.204 4.754 4.550 -0.000 0.000 0.272 314 Y C -0.200 175.720 175.900 0.033 0.000 1.169 314 Y CA 0.118 58.234 58.100 0.027 0.000 1.285 314 Y CB 0.410 38.875 38.460 0.009 0.000 1.078 314 Y HN -0.014 nan 8.280 nan 0.000 0.523 315 K N 0.125 120.617 120.400 0.154 0.000 3.150 315 K HA -0.158 4.162 4.320 -0.000 0.000 0.267 315 K C -0.119 176.543 176.600 0.104 0.000 1.028 315 K CA 0.532 56.884 56.287 0.108 0.000 0.753 315 K CB -1.990 30.552 32.500 0.069 0.000 1.288 315 K HN 0.225 nan 8.250 nan 0.000 0.473 316 V N -1.041 118.931 119.914 0.096 0.000 2.673 316 V HA -0.025 4.095 4.120 -0.000 0.000 0.303 316 V C 1.414 177.502 176.094 -0.010 0.000 1.046 316 V CA 0.235 62.536 62.300 0.002 0.000 1.126 316 V CB 1.101 32.841 31.823 -0.139 0.000 0.934 316 V HN 0.261 nan 8.190 nan 0.000 0.487 317 D N 3.377 123.808 120.400 0.051 0.000 2.075 317 D HA 0.011 4.651 4.640 -0.000 0.000 0.196 317 D C 0.665 176.959 176.300 -0.010 0.000 0.985 317 D CA 1.911 56.006 54.000 0.158 0.000 0.834 317 D CB 0.167 41.230 40.800 0.438 0.000 0.987 317 D HN 0.593 nan 8.370 nan 0.000 0.452 318 V N -0.006 119.752 119.914 -0.260 0.000 3.074 318 V HA 0.559 4.679 4.120 -0.000 0.000 0.314 318 V C -0.165 175.490 176.094 -0.732 0.000 1.117 318 V CA -0.906 61.030 62.300 -0.607 0.000 1.014 318 V CB 2.829 33.957 31.823 -1.159 0.000 1.057 318 V HN -0.171 nan 8.190 nan 0.000 0.438 319 V N 1.805 121.196 119.914 -0.871 0.000 2.532 319 V HA 0.488 4.608 4.120 -0.000 0.000 0.294 319 V C -1.313 174.460 176.094 -0.536 0.000 1.036 319 V CA -0.225 61.706 62.300 -0.615 0.000 0.876 319 V CB 1.417 32.932 31.823 -0.513 0.000 1.012 319 V HN 0.676 nan 8.190 nan 0.000 0.432 320 F N 3.161 122.996 119.950 -0.192 0.000 2.421 320 F HA 0.881 5.408 4.527 -0.000 0.000 0.337 320 F C 0.604 176.369 175.800 -0.057 0.000 1.105 320 F CA -0.241 57.685 58.000 -0.124 0.000 1.049 320 F CB 1.874 40.781 39.000 -0.155 0.000 1.139 320 F HN 0.596 nan 8.300 nan 0.000 0.479 321 A N 1.171 124.094 122.820 0.171 0.000 2.564 321 A HA 0.931 5.251 4.320 -0.000 0.000 0.288 321 A C -0.354 177.265 177.584 0.057 0.000 1.164 321 A CA -0.096 51.993 52.037 0.086 0.000 0.712 321 A CB 1.196 20.221 19.000 0.041 0.000 1.303 321 A HN 0.877 nan 8.150 nan 0.000 0.418 322 G N -2.186 106.589 108.800 -0.043 0.000 3.392 322 G HA2 0.471 4.431 3.960 -0.000 0.000 0.185 322 G HA3 0.471 4.431 3.960 -0.000 0.000 0.185 322 G C 0.361 175.171 174.900 -0.149 0.000 1.206 322 G CA 1.126 46.206 45.100 -0.034 0.000 0.776 322 G HN 1.847 nan 8.290 nan 0.000 0.697 323 H N -2.493 116.325 119.070 -0.420 0.000 4.723 323 H HA -0.200 4.356 4.556 -0.000 0.000 0.103 323 H C 0.037 175.346 175.328 -0.033 0.000 0.619 323 H CA 1.488 57.330 56.048 -0.344 0.000 1.203 323 H CB -1.008 28.377 29.762 -0.628 0.000 0.604 323 H HN 0.375 nan 8.280 nan 0.000 0.623 324 V N 2.143 122.048 119.914 -0.015 0.000 2.313 324 V HA 0.188 4.308 4.120 -0.000 0.000 0.278 324 V C 0.172 176.246 176.094 -0.033 0.000 1.017 324 V CA -0.275 61.964 62.300 -0.102 0.000 0.823 324 V CB 0.954 32.669 31.823 -0.180 0.000 1.010 324 V HN 0.444 nan 8.190 nan 0.000 0.443 325 H N 4.347 123.423 119.070 0.009 0.000 4.163 325 H HA 0.468 5.024 4.556 -0.000 0.000 0.214 325 H C 0.585 175.820 175.328 -0.155 0.000 1.465 325 H CA 0.403 56.441 56.048 -0.017 0.000 1.517 325 H CB 0.149 29.910 29.762 -0.001 0.000 1.790 325 H HN 0.840 nan 8.280 nan 0.000 0.743 326 A N 1.494 124.274 122.820 -0.066 0.000 2.428 326 A HA 0.380 4.700 4.320 -0.000 0.000 0.304 326 A C -2.258 175.294 177.584 -0.053 0.000 1.085 326 A CA -0.832 51.117 52.037 -0.148 0.000 0.605 326 A CB 0.868 19.572 19.000 -0.493 0.000 1.393 326 A HN 0.324 nan 8.150 nan 0.000 0.541 327 Y N 0.597 120.758 120.300 -0.232 0.000 2.536 327 Y HA 0.774 5.324 4.550 -0.000 0.000 0.347 327 Y C -0.416 175.311 175.900 -0.287 0.000 1.000 327 Y CA -0.403 57.467 58.100 -0.383 0.000 1.051 327 Y CB 1.884 39.746 38.460 -0.998 0.000 1.259 327 Y HN 1.034 nan 8.280 nan 0.000 0.468 328 E N 4.268 123.856 120.200 -1.021 0.000 2.388 328 E HA 0.428 4.778 4.350 -0.000 0.000 0.282 328 E C -2.055 174.106 176.600 -0.733 0.000 1.026 328 E CA -0.862 55.074 56.400 -0.772 0.000 0.820 328 E CB 1.718 31.335 29.700 -0.138 0.000 1.226 328 E HN 0.797 nan 8.360 nan 0.000 0.432 329 R N 1.784 122.009 120.500 -0.457 0.000 2.725 329 R HA 0.647 4.987 4.340 -0.000 0.000 0.277 329 R C -1.326 174.951 176.300 -0.039 0.000 0.987 329 R CA -0.474 55.517 56.100 -0.181 0.000 0.901 329 R CB 2.212 32.492 30.300 -0.033 0.000 1.207 329 R HN 0.540 nan 8.270 nan 0.000 0.463 330 S N 0.714 116.420 115.700 0.010 0.000 2.715 330 S HA 0.414 4.884 4.470 -0.000 0.000 0.307 330 S C -1.202 173.408 174.600 0.017 0.000 1.119 330 S CA -0.901 57.326 58.200 0.045 0.000 0.937 330 S CB 1.656 64.905 63.200 0.081 0.000 1.150 330 S HN 0.477 nan 8.310 nan 0.000 0.521 331 E N 1.442 121.651 120.200 0.015 0.000 2.319 331 E HA 0.226 4.576 4.350 -0.000 0.000 0.268 331 E C -0.324 176.270 176.600 -0.011 0.000 1.050 331 E CA -0.335 56.063 56.400 -0.004 0.000 0.878 331 E CB 0.541 30.243 29.700 0.003 0.000 1.066 331 E HN 0.358 nan 8.360 nan 0.000 0.406 332 R N 0.870 121.365 120.500 -0.008 0.000 2.404 332 R HA 0.218 4.557 4.340 -0.000 0.000 0.315 332 R C -0.440 175.861 176.300 0.001 0.000 1.032 332 R CA 0.071 56.176 56.100 0.008 0.000 0.992 332 R CB 0.209 30.518 30.300 0.016 0.000 0.959 332 R HN 0.132 nan 8.270 nan 0.000 0.428 333 V N 1.854 121.762 119.914 -0.010 0.000 2.971 333 V HA 0.340 4.460 4.120 -0.000 0.000 0.309 333 V C -0.373 175.703 176.094 -0.030 0.000 1.130 333 V CA -0.629 61.627 62.300 -0.074 0.000 0.964 333 V CB 2.440 34.119 31.823 -0.241 0.000 1.029 333 V HN 0.925 nan 8.190 nan 0.000 0.427 334 S N 2.461 118.174 115.700 0.021 0.000 2.745 334 S HA 0.741 5.211 4.470 -0.000 0.000 0.306 334 S C -0.676 173.987 174.600 0.105 0.000 1.137 334 S CA -0.479 57.787 58.200 0.110 0.000 0.900 334 S CB 2.237 65.501 63.200 0.107 0.000 1.176 334 S HN 0.878 nan 8.310 nan 0.000 0.520 335 N N 0.438 119.212 118.700 0.124 0.000 2.728 335 N HA 0.142 4.882 4.740 -0.000 0.000 0.221 335 N C -0.496 175.049 175.510 0.059 0.000 1.412 335 N CA -0.183 52.917 53.050 0.084 0.000 1.003 335 N CB -0.260 38.279 38.487 0.086 0.000 1.525 335 N HN 0.802 nan 8.380 nan 0.000 0.552 336 I N -2.027 118.583 120.570 0.067 0.000 3.736 336 I HA 0.578 4.748 4.170 -0.000 0.000 0.338 336 I C 0.683 176.839 176.117 0.064 0.000 1.558 336 I CA -0.360 60.975 61.300 0.057 0.000 1.147 336 I CB 0.615 38.652 38.000 0.062 0.000 1.275 336 I HN 0.120 nan 8.210 nan 0.000 0.454 337 A N 0.251 123.120 122.820 0.081 0.000 2.229 337 A HA 0.171 4.491 4.320 -0.000 0.000 0.211 337 A C 0.677 178.329 177.584 0.113 0.000 1.193 337 A CA -0.152 51.932 52.037 0.079 0.000 0.879 337 A CB -0.167 18.873 19.000 0.067 0.000 0.911 337 A HN 0.511 nan 8.150 nan 0.000 0.492 338 Y N 2.089 122.380 120.300 -0.014 0.000 2.712 338 Y HA 0.194 4.744 4.550 -0.000 0.000 0.333 338 Y C 0.127 176.013 175.900 -0.023 0.000 1.225 338 Y CA 0.433 58.521 58.100 -0.020 0.000 1.499 338 Y CB 0.690 39.131 38.460 -0.031 0.000 1.288 338 Y HN 0.029 nan 8.280 nan 0.000 0.575 339 K N 8.397 128.470 120.400 -0.544 0.000 3.278 339 K HA 0.197 4.517 4.320 -0.000 0.000 0.200 339 K C 0.372 176.546 176.600 -0.710 0.000 1.107 339 K CA -0.035 55.979 56.287 -0.455 0.000 0.923 339 K CB 0.133 32.501 32.500 -0.220 0.000 0.787 339 K HN 0.807 nan 8.250 nan 0.000 0.481 340 I N -0.898 118.743 120.570 -1.549 0.000 4.856 340 I HA -0.445 3.725 4.170 -0.000 0.000 0.039 340 I C 1.808 177.613 176.117 -0.520 0.000 0.634 340 I CA 2.880 63.563 61.300 -1.029 0.000 0.417 340 I CB -2.427 35.365 38.000 -0.347 0.000 0.446 340 I HN 0.373 nan 8.210 nan 0.000 0.151 341 T N -0.441 113.939 114.554 -0.288 0.000 3.088 341 T HA 0.007 4.357 4.350 -0.000 0.000 0.259 341 T C 0.994 175.643 174.700 -0.085 0.000 1.122 341 T CA 1.003 63.031 62.100 -0.120 0.000 1.095 341 T CB -0.434 68.383 68.868 -0.084 0.000 0.930 341 T HN 0.669 nan 8.240 nan 0.000 0.508 342 D N 1.444 121.761 120.400 -0.138 0.000 2.336 342 D HA 0.118 4.758 4.640 -0.000 0.000 0.229 342 D C 1.748 178.065 176.300 0.028 0.000 1.061 342 D CA 0.528 54.496 54.000 -0.054 0.000 0.875 342 D CB -0.932 39.827 40.800 -0.068 0.000 0.904 342 D HN 0.505 nan 8.370 nan 0.000 0.525 343 G N 1.001 109.861 108.800 0.101 0.000 2.230 343 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.270 343 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.270 343 G C 0.681 175.680 174.900 0.166 0.000 0.987 343 G CA 0.576 45.773 45.100 0.161 0.000 0.664 343 G HN 0.491 nan 8.290 nan 0.000 0.539 344 L N 1.214 122.547 121.223 0.184 0.000 2.803 344 L HA 0.220 4.560 4.340 -0.000 0.000 0.241 344 L C 1.603 178.580 176.870 0.178 0.000 1.404 344 L CA 0.068 54.996 54.840 0.146 0.000 1.211 344 L CB -0.380 41.742 42.059 0.104 0.000 1.585 344 L HN 0.564 nan 8.230 nan 0.000 0.430 345 C N -2.633 116.738 119.300 0.118 0.000 2.361 345 C HA 0.494 4.954 4.460 -0.000 0.000 0.336 345 C C 0.552 175.522 174.990 -0.033 0.000 1.406 345 C CA -0.504 58.486 59.018 -0.048 0.000 1.763 345 C CB -1.094 26.458 27.740 -0.312 0.000 2.761 345 C HN 0.419 nan 8.230 nan 0.000 0.566 346 T N 2.858 117.427 114.554 0.024 0.000 2.928 346 T HA 0.468 4.818 4.350 -0.000 0.000 0.296 346 T C -2.881 171.856 174.700 0.062 0.000 1.000 346 T CA -0.366 61.761 62.100 0.044 0.000 0.989 346 T CB 1.834 70.731 68.868 0.049 0.000 1.005 346 T HN 0.142 nan 8.240 nan 0.000 0.442 347 P HA 0.177 nan 4.420 nan 0.000 0.262 347 P C -0.666 176.676 177.300 0.071 0.000 1.182 347 P CA -0.254 62.899 63.100 0.089 0.000 0.761 347 P CB 0.287 32.072 31.700 0.141 0.000 0.795 348 V N 0.307 120.247 119.914 0.044 0.000 2.914 348 V HA 0.527 4.647 4.120 -0.000 0.000 0.314 348 V C -0.040 176.066 176.094 0.020 0.000 1.084 348 V CA -1.465 60.856 62.300 0.035 0.000 0.963 348 V CB 1.984 33.827 31.823 0.034 0.000 1.025 348 V HN 0.302 nan 8.190 nan 0.000 0.432 349 K N 1.666 122.076 120.400 0.017 0.000 2.401 349 K HA 0.255 4.575 4.320 -0.000 0.000 0.278 349 K C -0.848 175.762 176.600 0.016 0.000 1.018 349 K CA 0.107 56.401 56.287 0.011 0.000 0.981 349 K CB 0.426 32.933 32.500 0.011 0.000 0.933 349 K HN 1.005 nan 8.250 nan 0.000 0.477 350 D N 2.944 123.355 120.400 0.019 0.000 2.936 350 D HA 0.079 4.719 4.640 -0.000 0.000 0.238 350 D C -0.157 176.160 176.300 0.028 0.000 1.248 350 D CA -0.337 53.679 54.000 0.027 0.000 0.903 350 D CB 1.617 42.443 40.800 0.044 0.000 1.544 350 D HN 0.481 nan 8.370 nan 0.000 0.543 351 Q N 1.432 121.244 119.800 0.021 0.000 2.444 351 Q HA 0.109 4.449 4.340 -0.000 0.000 0.206 351 Q C 0.851 176.869 176.000 0.030 0.000 0.948 351 Q CA 0.291 56.108 55.803 0.023 0.000 0.946 351 Q CB 0.560 29.305 28.738 0.010 0.000 1.027 351 Q HN 0.295 nan 8.270 nan 0.000 0.513 352 S N -0.003 115.716 115.700 0.033 0.000 2.517 352 S HA 0.228 4.698 4.470 -0.000 0.000 0.214 352 S C 0.746 175.385 174.600 0.065 0.000 0.991 352 S CA -0.078 58.145 58.200 0.039 0.000 0.906 352 S CB 0.435 63.651 63.200 0.028 0.000 0.789 352 S HN 0.344 nan 8.310 nan 0.000 0.513 353 A N 3.485 126.348 122.820 0.072 0.000 2.340 353 A HA 0.566 4.886 4.320 -0.000 0.000 0.268 353 A C -2.353 175.248 177.584 0.028 0.000 1.100 353 A CA -1.523 50.569 52.037 0.092 0.000 0.803 353 A CB 0.080 19.160 19.000 0.134 0.000 1.043 353 A HN 0.126 nan 8.150 nan 0.000 0.488 354 P HA 0.256 nan 4.420 nan 0.000 0.276 354 P C -0.660 176.466 177.300 -0.290 0.000 1.261 354 P CA -0.244 62.727 63.100 -0.215 0.000 0.800 354 P CB 0.821 32.246 31.700 -0.458 0.000 1.066 355 V N 2.022 121.823 119.914 -0.188 0.000 2.406 355 V HA 0.113 4.233 4.120 -0.000 0.000 0.272 355 V C -0.194 175.725 176.094 -0.293 0.000 1.043 355 V CA -0.146 62.088 62.300 -0.110 0.000 0.915 355 V CB -0.575 31.293 31.823 0.075 0.000 0.988 355 V HN 0.343 nan 8.190 nan 0.000 0.466 356 Y N 5.420 125.651 120.300 -0.115 0.000 2.383 356 Y HA 0.564 5.114 4.550 -0.000 0.000 0.344 356 Y C 0.354 176.167 175.900 -0.145 0.000 0.986 356 Y CA -0.438 57.588 58.100 -0.123 0.000 1.175 356 Y CB 0.674 39.149 38.460 0.024 0.000 1.152 356 Y HN 0.428 nan 8.280 nan 0.000 0.511 357 I N 2.965 123.457 120.570 -0.130 0.000 2.493 357 I HA 0.437 4.606 4.170 -0.000 0.000 0.298 357 I C -0.214 175.932 176.117 0.048 0.000 0.998 357 I CA -0.805 60.441 61.300 -0.090 0.000 1.137 357 I CB 2.322 40.208 38.000 -0.190 0.000 1.310 357 I HN 0.558 nan 8.210 nan 0.000 0.445 358 T N 4.940 119.530 114.554 0.060 0.000 2.840 358 T HA 0.530 4.880 4.350 -0.000 0.000 0.287 358 T C -0.211 174.591 174.700 0.170 0.000 0.991 358 T CA -0.606 61.552 62.100 0.097 0.000 0.964 358 T CB 1.131 70.017 68.868 0.030 0.000 0.954 358 T HN 0.461 nan 8.240 nan 0.000 0.438 359 I N 0.982 121.673 120.570 0.203 0.000 3.283 359 I HA 0.433 4.603 4.170 -0.000 0.000 0.342 359 I C 0.897 177.119 176.117 0.176 0.000 1.510 359 I CA -0.726 60.715 61.300 0.236 0.000 1.006 359 I CB -0.310 37.846 38.000 0.261 0.000 1.596 359 I HN 0.844 nan 8.210 nan 0.000 0.509 360 G N 2.346 111.238 108.800 0.154 0.000 3.340 360 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.240 360 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.240 360 G C 0.288 175.344 174.900 0.260 0.000 1.327 360 G CA 0.145 45.370 45.100 0.208 0.000 1.170 360 G HN 0.653 nan 8.290 nan 0.000 0.520 361 D N -0.819 119.734 120.400 0.256 0.000 2.755 361 D HA 0.311 4.951 4.640 -0.000 0.000 0.257 361 D C 1.436 177.985 176.300 0.414 0.000 1.291 361 D CA -0.122 54.071 54.000 0.323 0.000 0.836 361 D CB 0.488 41.475 40.800 0.310 0.000 1.059 361 D HN 0.070 nan 8.370 nan 0.000 0.486 362 A N -0.302 122.691 122.820 0.288 0.000 2.169 362 A HA 0.549 4.869 4.320 -0.000 0.000 0.212 362 A C 1.736 179.397 177.584 0.130 0.000 1.153 362 A CA 0.927 53.104 52.037 0.232 0.000 0.756 362 A CB 0.056 19.164 19.000 0.180 0.000 0.813 362 A HN 0.549 nan 8.150 nan 0.000 0.471 363 G N -0.611 108.234 108.800 0.076 0.000 3.967 363 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.210 363 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.210 363 G C 0.433 175.149 174.900 -0.307 0.000 1.127 363 G CA 0.509 45.434 45.100 -0.290 0.000 0.887 363 G HN 1.027 nan 8.290 nan 0.000 0.367 364 N N 0.505 119.039 118.700 -0.277 0.000 1.177 364 N HA -0.370 4.370 4.740 -0.000 0.000 0.103 364 N C 1.031 176.210 175.510 -0.551 0.000 0.767 364 N CA 2.211 54.855 53.050 -0.677 0.000 0.829 364 N CB -1.514 36.276 38.487 -1.163 0.000 0.988 364 N HN 1.229 nan 8.380 nan 0.000 0.668 365 Y N -0.369 119.579 120.300 -0.587 0.000 2.627 365 Y HA 0.566 5.116 4.550 -0.000 0.000 0.339 365 Y C 1.676 177.484 175.900 -0.154 0.000 1.137 365 Y CA -0.457 57.450 58.100 -0.322 0.000 1.361 365 Y CB -0.773 37.514 38.460 -0.289 0.000 1.180 365 Y HN 0.932 nan 8.280 nan 0.000 0.512 366 G N 0.031 108.677 108.800 -0.256 0.000 2.182 366 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.248 366 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.248 366 G C -0.667 174.307 174.900 0.123 0.000 1.042 366 G CA 0.096 45.128 45.100 -0.113 0.000 0.775 366 G HN 0.407 nan 8.290 nan 0.000 0.501 367 V N 1.422 121.350 119.914 0.024 0.000 2.577 367 V HA 0.596 4.716 4.120 -0.000 0.000 0.303 367 V C 0.145 176.246 176.094 0.011 0.000 1.042 367 V CA -1.143 61.167 62.300 0.016 0.000 0.872 367 V CB 1.933 33.664 31.823 -0.154 0.000 0.998 367 V HN 0.261 nan 8.190 nan 0.000 0.423 368 I N 3.137 123.637 120.570 -0.116 0.000 2.437 368 I HA 0.413 4.583 4.170 -0.000 0.000 0.298 368 I C -0.221 175.819 176.117 -0.128 0.000 0.984 368 I CA -0.385 60.751 61.300 -0.274 0.000 1.214 368 I CB 2.032 39.716 38.000 -0.527 0.000 1.365 368 I HN 0.580 nan 8.210 nan 0.000 0.469 369 D N 4.371 124.713 120.400 -0.096 0.000 2.339 369 D HA 0.154 4.794 4.640 -0.000 0.000 0.241 369 D C 0.890 177.222 176.300 0.053 0.000 1.183 369 D CA 0.114 54.069 54.000 -0.075 0.000 0.859 369 D CB 1.473 42.212 40.800 -0.102 0.000 1.067 369 D HN 0.558 nan 8.370 nan 0.000 0.484 370 S N 1.823 117.561 115.700 0.062 0.000 2.539 370 S HA 0.005 4.475 4.470 -0.000 0.000 0.226 370 S C 0.733 175.375 174.600 0.070 0.000 1.054 370 S CA -0.390 57.868 58.200 0.098 0.000 0.910 370 S CB 0.257 63.467 63.200 0.018 0.000 0.818 370 S HN 0.177 nan 8.310 nan 0.000 0.490 371 N N 3.873 122.599 118.700 0.044 0.000 2.438 371 N HA 0.282 5.022 4.740 -0.000 0.000 0.267 371 N C 0.006 175.495 175.510 -0.036 0.000 1.222 371 N CA 0.392 53.435 53.050 -0.011 0.000 0.930 371 N CB 0.557 39.032 38.487 -0.020 0.000 1.083 371 N HN 0.679 nan 8.380 nan 0.000 0.476 372 M N 0.188 119.685 119.600 -0.171 0.000 2.811 372 M HA 0.555 5.035 4.480 -0.000 0.000 0.303 372 M C -0.218 175.925 176.300 -0.262 0.000 1.227 372 M CA -0.883 54.234 55.300 -0.305 0.000 0.874 372 M CB 1.104 33.325 32.600 -0.632 0.000 1.681 372 M HN -0.043 nan 8.290 nan 0.000 0.500 373 I N 1.860 122.244 120.570 -0.311 0.000 2.648 373 I HA 0.158 4.328 4.170 -0.000 0.000 0.284 373 I C -0.266 175.697 176.117 -0.256 0.000 1.153 373 I CA 0.526 61.633 61.300 -0.322 0.000 1.426 373 I CB 0.425 38.191 38.000 -0.389 0.000 1.381 373 I HN 0.702 nan 8.210 nan 0.000 0.571 374 Q N 6.714 126.389 119.800 -0.208 0.000 2.337 374 Q HA 0.551 4.891 4.340 -0.000 0.000 0.270 374 Q C -2.166 173.753 176.000 -0.135 0.000 1.043 374 Q CA -1.212 54.493 55.803 -0.163 0.000 0.794 374 Q CB 1.856 30.514 28.738 -0.134 0.000 1.281 374 Q HN 0.473 nan 8.270 nan 0.000 0.446 375 P HA 0.147 nan 4.420 nan 0.000 0.276 375 P C -1.028 176.171 177.300 -0.169 0.000 1.252 375 P CA -0.695 62.326 63.100 -0.130 0.000 0.802 375 P CB 0.766 32.406 31.700 -0.100 0.000 1.035 376 Q N 2.333 122.028 119.800 -0.175 0.000 2.264 376 Q HA 0.059 4.399 4.340 -0.000 0.000 0.296 376 Q C -1.691 174.161 176.000 -0.248 0.000 1.103 376 Q CA -1.124 54.548 55.803 -0.218 0.000 0.967 376 Q CB 0.062 28.695 28.738 -0.175 0.000 1.090 376 Q HN 0.264 nan 8.270 nan 0.000 0.379 377 P HA -0.035 nan 4.420 nan 0.000 0.272 377 P C -0.333 176.706 177.300 -0.435 0.000 1.240 377 P CA -0.009 62.821 63.100 -0.450 0.000 0.791 377 P CB 0.784 32.029 31.700 -0.758 0.000 0.978 378 E N 1.206 121.238 120.200 -0.279 0.000 2.049 378 E HA -0.284 4.066 4.350 -0.000 0.000 0.198 378 E C 2.005 178.531 176.600 -0.123 0.000 1.007 378 E CA 2.084 58.398 56.400 -0.143 0.000 0.809 378 E CB -1.838 27.835 29.700 -0.045 0.000 0.749 378 E HN 0.660 nan 8.360 nan 0.000 0.450 379 Y N 0.823 121.098 120.300 -0.041 0.000 2.241 379 Y HA -0.042 4.508 4.550 -0.000 0.000 0.286 379 Y C 1.148 177.003 175.900 -0.075 0.000 1.166 379 Y CA 0.724 58.772 58.100 -0.086 0.000 1.203 379 Y CB -0.887 37.494 38.460 -0.132 0.000 0.977 379 Y HN -0.068 nan 8.280 nan 0.000 0.529 380 S N 0.633 116.238 115.700 -0.160 0.000 2.455 380 S HA 0.518 4.988 4.470 -0.000 0.000 0.278 380 S C 1.129 175.705 174.600 -0.041 0.000 1.216 380 S CA -0.051 58.112 58.200 -0.062 0.000 1.055 380 S CB 0.686 63.761 63.200 -0.210 0.000 0.939 380 S HN 0.625 nan 8.310 nan 0.000 0.494 381 A N 4.896 127.726 122.820 0.016 0.000 1.984 381 A HA 0.423 4.743 4.320 -0.000 0.000 0.214 381 A C 0.251 177.932 177.584 0.162 0.000 1.173 381 A CA 0.300 52.371 52.037 0.057 0.000 0.673 381 A CB 0.049 19.082 19.000 0.056 0.000 0.830 381 A HN 0.920 nan 8.150 nan 0.000 0.453 382 F N -0.440 119.455 119.950 -0.092 0.000 2.652 382 F HA 0.551 5.078 4.527 -0.000 0.000 0.320 382 F C -1.560 174.132 175.800 -0.179 0.000 1.115 382 F CA -1.297 56.652 58.000 -0.085 0.000 1.053 382 F CB 0.852 39.842 39.000 -0.017 0.000 1.297 382 F HN 0.226 nan 8.300 nan 0.000 0.471 383 R N 3.603 123.585 120.500 -0.862 0.000 2.668 383 R HA 0.786 5.126 4.340 -0.000 0.000 0.272 383 R C -1.774 174.103 176.300 -0.705 0.000 1.019 383 R CA -1.039 54.593 56.100 -0.780 0.000 0.894 383 R CB 2.464 32.526 30.300 -0.397 0.000 1.228 383 R HN 0.672 nan 8.270 nan 0.000 0.460 384 E N 1.261 121.201 120.200 -0.435 0.000 2.352 384 E HA 0.528 4.878 4.350 -0.000 0.000 0.280 384 E C -1.482 175.196 176.600 0.129 0.000 0.930 384 E CA -1.005 55.333 56.400 -0.103 0.000 0.765 384 E CB 2.178 31.906 29.700 0.046 0.000 1.219 384 E HN 0.781 nan 8.360 nan 0.000 0.434 385 A N 2.745 125.666 122.820 0.167 0.000 3.016 385 A HA 0.518 4.838 4.320 -0.000 0.000 0.303 385 A C -0.669 176.968 177.584 0.088 0.000 1.507 385 A CA -0.135 51.988 52.037 0.145 0.000 1.196 385 A CB 0.083 19.162 19.000 0.131 0.000 1.169 385 A HN 0.303 nan 8.150 nan 0.000 0.544 386 S N -0.190 115.633 115.700 0.205 0.000 2.632 386 S HA 0.759 5.229 4.470 -0.000 0.000 0.289 386 S C -0.895 173.808 174.600 0.171 0.000 1.115 386 S CA -0.398 57.903 58.200 0.167 0.000 0.889 386 S CB 0.762 64.154 63.200 0.319 0.000 1.116 386 S HN 0.406 nan 8.310 nan 0.000 0.486 387 F N 1.454 121.504 119.950 0.167 0.000 2.384 387 F HA 0.716 5.243 4.527 -0.000 0.000 0.338 387 F C 1.157 177.007 175.800 0.083 0.000 1.103 387 F CA 0.326 58.403 58.000 0.128 0.000 1.157 387 F CB 1.307 40.333 39.000 0.043 0.000 1.167 387 F HN 0.728 nan 8.300 nan 0.000 0.529 388 G N 1.181 110.195 108.800 0.356 0.000 2.340 388 G HA2 0.492 4.452 3.960 -0.000 0.000 0.299 388 G HA3 0.492 4.452 3.960 -0.000 0.000 0.299 388 G C -2.011 173.061 174.900 0.287 0.000 1.291 388 G CA -0.767 44.424 45.100 0.152 0.000 0.841 388 G HN 0.877 nan 8.290 nan 0.000 0.500 389 H N -2.403 116.722 119.070 0.092 0.000 2.960 389 H HA 0.879 5.435 4.556 -0.000 0.000 0.303 389 H C 0.122 175.526 175.328 0.126 0.000 1.412 389 H CA -0.688 55.423 56.048 0.105 0.000 1.227 389 H CB 1.690 31.475 29.762 0.039 0.000 1.912 389 H HN 1.162 nan 8.280 nan 0.000 0.583 390 G N -0.085 108.776 108.800 0.103 0.000 2.680 390 G HA2 0.572 4.532 3.960 -0.000 0.000 0.290 390 G HA3 0.572 4.532 3.960 -0.000 0.000 0.290 390 G C -1.477 173.405 174.900 -0.030 0.000 1.355 390 G CA -1.137 43.929 45.100 -0.056 0.000 0.903 390 G HN 0.456 nan 8.290 nan 0.000 0.474 391 M N 0.608 120.062 119.600 -0.243 0.000 2.386 391 M HA 0.410 4.890 4.480 -0.000 0.000 0.293 391 M C -1.978 174.279 176.300 -0.071 0.000 1.120 391 M CA -0.681 54.575 55.300 -0.074 0.000 0.909 391 M CB 2.180 34.722 32.600 -0.098 0.000 1.661 391 M HN 0.501 nan 8.290 nan 0.000 0.452 392 F N 2.962 122.901 119.950 -0.019 0.000 2.443 392 F HA 0.343 4.870 4.527 0.000 0.000 0.369 392 F C -0.329 175.479 175.800 0.013 0.000 1.090 392 F CA -0.700 57.330 58.000 0.050 0.000 1.129 392 F CB 0.427 39.505 39.000 0.130 0.000 1.367 392 F HN 0.458 nan 8.300 nan 0.000 0.465 393 D N 6.569 126.792 120.400 -0.294 0.000 2.393 393 D HA 0.222 4.862 4.640 -0.000 0.000 0.232 393 D C 0.135 176.275 176.300 -0.265 0.000 1.192 393 D CA 0.052 53.934 54.000 -0.197 0.000 0.882 393 D CB 0.431 41.145 40.800 -0.142 0.000 1.038 393 D HN 0.448 nan 8.370 nan 0.000 0.499 394 I N 4.340 124.821 120.570 -0.149 0.000 2.496 394 I HA 0.010 4.180 4.170 -0.000 0.000 0.285 394 I C 1.619 177.784 176.117 0.081 0.000 1.080 394 I CA -0.181 61.031 61.300 -0.148 0.000 1.404 394 I CB 0.971 38.946 38.000 -0.041 0.000 1.403 394 I HN 0.194 nan 8.210 nan 0.000 0.539 395 K N 4.565 125.089 120.400 0.207 0.000 2.290 395 K HA 0.283 4.603 4.320 -0.000 0.000 0.225 395 K C 0.366 177.140 176.600 0.289 0.000 1.060 395 K CA 0.600 57.049 56.287 0.271 0.000 0.903 395 K CB 0.009 32.735 32.500 0.376 0.000 1.158 395 K HN 0.541 nan 8.250 nan 0.000 0.460 396 N N 0.563 119.497 118.700 0.389 0.000 3.061 396 N HA 0.155 4.895 4.740 -0.000 0.000 0.346 396 N C 0.933 176.699 175.510 0.428 0.000 1.392 396 N CA -0.331 52.894 53.050 0.293 0.000 0.762 396 N CB 0.569 39.173 38.487 0.195 0.000 1.367 396 N HN 0.045 nan 8.380 nan 0.000 0.607 397 R N -0.644 119.964 120.500 0.180 0.000 2.310 397 R HA 0.093 4.432 4.340 -0.000 0.000 0.202 397 R C 0.624 176.945 176.300 0.036 0.000 0.933 397 R CA 1.014 57.115 56.100 0.002 0.000 1.054 397 R CB -0.396 29.641 30.300 -0.438 0.000 0.985 397 R HN 0.583 nan 8.270 nan 0.000 0.489 398 T N -3.393 111.330 114.554 0.282 0.000 2.987 398 T HA 0.198 4.548 4.350 -0.000 0.000 0.248 398 T C 0.525 175.575 174.700 0.583 0.000 0.997 398 T CA -0.153 62.152 62.100 0.341 0.000 1.013 398 T CB -0.013 68.942 68.868 0.145 0.000 1.077 398 T HN 0.199 nan 8.240 nan 0.000 0.483 399 H N 0.957 120.409 119.070 0.637 0.000 2.495 399 H HA 0.754 5.310 4.556 -0.000 0.000 0.348 399 H C -1.065 174.685 175.328 0.704 0.000 1.113 399 H CA -0.833 55.673 56.048 0.764 0.000 1.195 399 H CB 2.095 32.166 29.762 0.514 0.000 1.521 399 H HN 0.441 nan 8.280 nan 0.000 0.509 400 A N 2.760 125.922 122.820 0.569 0.000 2.459 400 A HA 0.225 4.545 4.320 -0.000 0.000 0.296 400 A C -1.564 175.911 177.584 -0.182 0.000 1.039 400 A CA -0.660 51.250 52.037 -0.210 0.000 0.698 400 A CB 1.478 19.713 19.000 -1.276 0.000 1.261 400 A HN 0.880 nan 8.150 nan 0.000 0.405 401 H N 3.275 121.978 119.070 -0.611 0.000 2.638 401 H HA 0.508 5.064 4.556 -0.000 0.000 0.317 401 H C -1.648 173.404 175.328 -0.461 0.000 1.006 401 H CA -0.433 55.131 56.048 -0.807 0.000 1.222 401 H CB 0.671 29.476 29.762 -1.596 0.000 1.419 401 H HN 0.589 nan 8.280 nan 0.000 0.489 402 F N 3.998 123.630 119.950 -0.531 0.000 2.382 402 F HA 0.349 4.876 4.527 -0.000 0.000 0.331 402 F C -0.615 174.911 175.800 -0.456 0.000 1.121 402 F CA 0.085 57.934 58.000 -0.253 0.000 1.183 402 F CB 1.002 40.246 39.000 0.407 0.000 1.207 402 F HN 0.472 nan 8.300 nan 0.000 0.555 403 S N 3.337 118.226 115.700 -1.352 0.000 2.579 403 S HA 0.454 4.924 4.470 -0.000 0.000 0.272 403 S C -2.119 171.991 174.600 -0.815 0.000 1.141 403 S CA -0.736 56.978 58.200 -0.811 0.000 0.843 403 S CB 1.687 64.539 63.200 -0.579 0.000 1.122 403 S HN 0.764 nan 8.310 nan 0.000 0.468 404 W N 3.302 124.289 121.300 -0.522 0.000 2.728 404 W HA 0.457 5.117 4.660 -0.000 0.000 0.324 404 W C -1.351 174.968 176.519 -0.333 0.000 1.012 404 W CA -0.571 56.494 57.345 -0.467 0.000 1.279 404 W CB 0.812 29.989 29.460 -0.472 0.000 1.289 404 W HN 0.790 nan 8.180 nan 0.000 0.418 405 N N 5.610 123.838 118.700 -0.786 0.000 2.434 405 N HA 0.354 5.094 4.740 -0.000 0.000 0.272 405 N C -0.313 174.678 175.510 -0.865 0.000 1.040 405 N CA -0.209 52.425 53.050 -0.694 0.000 0.956 405 N CB 0.963 39.166 38.487 -0.472 0.000 1.108 405 N HN 0.527 nan 8.380 nan 0.000 0.481 406 R N 2.485 122.523 120.500 -0.769 0.000 2.490 406 R HA 0.098 4.438 4.340 -0.000 0.000 0.278 406 R C 0.869 177.080 176.300 -0.149 0.000 1.069 406 R CA -0.561 55.163 56.100 -0.626 0.000 1.080 406 R CB 0.559 30.550 30.300 -0.516 0.000 1.030 406 R HN 0.616 nan 8.270 nan 0.000 0.491 407 N N 1.403 120.044 118.700 -0.099 0.000 2.309 407 N HA -0.137 4.603 4.740 -0.000 0.000 0.182 407 N C 1.184 176.722 175.510 0.046 0.000 1.018 407 N CA 1.227 54.197 53.050 -0.132 0.000 0.876 407 N CB 0.182 38.595 38.487 -0.123 0.000 0.972 407 N HN 0.462 nan 8.380 nan 0.000 0.434 408 Q N 0.288 120.112 119.800 0.040 0.000 2.123 408 Q HA 0.016 4.356 4.340 -0.000 0.000 0.199 408 Q C 0.057 176.096 176.000 0.065 0.000 0.966 408 Q CA 0.744 56.579 55.803 0.055 0.000 0.845 408 Q CB -0.007 28.754 28.738 0.038 0.000 0.907 408 Q HN 0.360 nan 8.270 nan 0.000 0.439 409 D N 0.048 120.472 120.400 0.039 0.000 2.369 409 D HA 0.230 4.870 4.640 -0.000 0.000 0.241 409 D C 0.447 176.756 176.300 0.014 0.000 1.271 409 D CA 0.377 54.380 54.000 0.005 0.000 0.942 409 D CB 0.086 40.849 40.800 -0.061 0.000 1.129 409 D HN 0.197 nan 8.370 nan 0.000 0.476 410 G N -0.980 107.789 108.800 -0.051 0.000 2.537 410 G HA2 0.282 4.242 3.960 -0.000 0.000 0.273 410 G HA3 0.282 4.242 3.960 -0.000 0.000 0.273 410 G C 1.243 176.011 174.900 -0.221 0.000 1.189 410 G CA -0.644 44.392 45.100 -0.106 0.000 0.881 410 G HN 0.259 nan 8.290 nan 0.000 0.535 411 V N 1.231 120.951 119.914 -0.322 0.000 2.313 411 V HA -0.295 3.825 4.120 -0.000 0.000 0.253 411 V C 2.846 178.814 176.094 -0.209 0.000 1.070 411 V CA 2.784 64.864 62.300 -0.368 0.000 1.057 411 V CB -0.568 31.095 31.823 -0.268 0.000 0.653 411 V HN 0.850 nan 8.190 nan 0.000 0.450 412 A N -1.234 121.499 122.820 -0.145 0.000 2.379 412 A HA 0.354 4.674 4.320 -0.000 0.000 0.236 412 A C 0.605 178.134 177.584 -0.091 0.000 1.272 412 A CA -0.036 51.939 52.037 -0.103 0.000 0.886 412 A CB 0.067 19.021 19.000 -0.077 0.000 0.962 412 A HN 0.283 nan 8.150 nan 0.000 0.504 413 V N 1.965 121.815 119.914 -0.107 0.000 2.389 413 V HA 0.092 4.212 4.120 -0.000 0.000 0.264 413 V C -0.070 175.955 176.094 -0.115 0.000 1.049 413 V CA -0.335 61.911 62.300 -0.089 0.000 0.932 413 V CB 0.555 32.331 31.823 -0.079 0.000 1.011 413 V HN 0.508 nan 8.190 nan 0.000 0.475 414 E N 4.103 124.255 120.200 -0.080 0.000 1.802 414 E HA 0.276 4.626 4.350 -0.000 0.000 0.265 414 E C 1.301 177.882 176.600 -0.032 0.000 1.168 414 E CA 0.028 56.379 56.400 -0.083 0.000 1.033 414 E CB 0.851 30.530 29.700 -0.035 0.000 1.095 414 E HN 0.823 nan 8.360 nan 0.000 0.436 415 A N 3.081 125.858 122.820 -0.073 0.000 2.093 415 A HA -0.198 4.122 4.320 -0.000 0.000 0.222 415 A C 0.824 178.562 177.584 0.258 0.000 1.162 415 A CA 1.529 53.602 52.037 0.061 0.000 0.655 415 A CB -0.056 18.896 19.000 -0.080 0.000 0.805 415 A HN 0.550 nan 8.150 nan 0.000 0.461 416 D N -2.943 117.632 120.400 0.291 0.000 2.655 416 D HA 0.555 5.195 4.640 -0.000 0.000 0.229 416 D C -1.107 175.305 176.300 0.186 0.000 1.229 416 D CA 0.384 54.543 54.000 0.266 0.000 0.807 416 D CB 1.625 42.820 40.800 0.658 0.000 1.514 416 D HN 0.088 nan 8.370 nan 0.000 0.444 417 S N 1.232 117.021 115.700 0.148 0.000 2.543 417 S HA 0.733 5.203 4.470 -0.000 0.000 0.274 417 S C -2.142 172.557 174.600 0.164 0.000 1.149 417 S CA -0.499 57.780 58.200 0.132 0.000 0.866 417 S CB 1.107 64.413 63.200 0.177 0.000 1.111 417 S HN 0.410 nan 8.310 nan 0.000 0.457 418 V N 3.082 123.090 119.914 0.157 0.000 2.924 418 V HA 0.503 4.623 4.120 -0.000 0.000 0.300 418 V C -1.493 174.642 176.094 0.068 0.000 1.227 418 V CA -0.675 61.693 62.300 0.113 0.000 0.954 418 V CB 1.962 33.829 31.823 0.074 0.000 1.055 418 V HN 0.955 nan 8.190 nan 0.000 0.429 419 W N 3.121 124.437 121.300 0.025 0.000 2.365 419 W HA 0.700 5.360 4.660 -0.000 0.000 0.316 419 W C -0.516 175.775 176.519 -0.380 0.000 1.164 419 W CA -0.226 57.094 57.345 -0.042 0.000 1.204 419 W CB 1.254 30.644 29.460 -0.117 0.000 1.213 419 W HN 0.387 nan 8.180 nan 0.000 0.539 420 F N 3.788 123.761 119.950 0.039 0.000 2.415 420 F HA 0.380 4.906 4.527 -0.000 0.000 0.348 420 F C -0.344 175.576 175.800 0.201 0.000 1.119 420 F CA -0.753 57.286 58.000 0.065 0.000 1.069 420 F CB 0.464 39.601 39.000 0.228 0.000 1.124 420 F HN -0.022 nan 8.300 nan 0.000 0.472 421 F N 2.872 123.125 119.950 0.504 0.000 2.405 421 F HA 0.192 4.719 4.527 -0.000 0.000 0.355 421 F C 0.730 176.790 175.800 0.434 0.000 1.121 421 F CA -1.575 56.694 58.000 0.448 0.000 1.112 421 F CB 0.385 39.563 39.000 0.297 0.000 1.126 421 F HN 0.383 nan 8.300 nan 0.000 0.481 422 N N 3.836 122.875 118.700 0.566 0.000 2.386 422 N HA -0.098 4.642 4.740 -0.000 0.000 0.273 422 N C 1.285 176.919 175.510 0.206 0.000 1.331 422 N CA 0.042 53.173 53.050 0.135 0.000 0.891 422 N CB 0.493 38.887 38.487 -0.155 0.000 1.139 422 N HN 0.451 nan 8.380 nan 0.000 0.487 423 R N 2.161 122.769 120.500 0.180 0.000 2.226 423 R HA -0.199 4.141 4.340 -0.000 0.000 0.246 423 R C 1.297 177.642 176.300 0.075 0.000 1.161 423 R CA 1.248 57.427 56.100 0.131 0.000 0.997 423 R CB -0.768 29.605 30.300 0.122 0.000 0.870 423 R HN 0.759 nan 8.270 nan 0.000 0.465 424 H N -2.141 116.902 119.070 -0.045 0.000 2.355 424 H HA -0.011 4.545 4.556 -0.000 0.000 0.312 424 H C 1.326 176.500 175.328 -0.256 0.000 1.051 424 H CA 0.831 56.768 56.048 -0.185 0.000 1.389 424 H CB -0.106 29.503 29.762 -0.255 0.000 1.455 424 H HN 0.071 nan 8.280 nan 0.000 0.575 425 W N -0.828 120.582 121.300 0.184 0.000 2.770 425 W HA 0.083 4.743 4.660 -0.000 0.000 0.256 425 W C 0.112 176.743 176.519 0.187 0.000 1.291 425 W CA 0.197 57.633 57.345 0.152 0.000 1.396 425 W CB 0.349 29.902 29.460 0.154 0.000 1.114 425 W HN 0.243 nan 8.180 nan 0.000 0.637 426 Y N 1.096 121.504 120.300 0.179 0.000 2.712 426 Y HA 0.285 4.835 4.550 -0.000 0.000 0.287 426 Y C -2.343 173.601 175.900 0.074 0.000 0.944 426 Y CA -2.811 55.349 58.100 0.101 0.000 1.122 426 Y CB 0.289 38.824 38.460 0.125 0.000 1.182 426 Y HN -0.265 nan 8.280 nan 0.000 0.632 427 P HA -0.006 nan 4.420 nan 0.000 0.235 427 P C 0.124 177.334 177.300 -0.150 0.000 1.670 427 P CA 0.812 63.883 63.100 -0.049 0.000 1.017 427 P CB -0.148 31.515 31.700 -0.061 0.000 1.945 428 V N -0.940 118.815 119.914 -0.266 0.000 2.966 428 V HA 0.463 4.583 4.120 -0.000 0.000 0.317 428 V C 0.123 176.213 176.094 -0.008 0.000 1.070 428 V CA -0.941 61.179 62.300 -0.301 0.000 1.008 428 V CB 1.833 33.193 31.823 -0.772 0.000 1.070 428 V HN 0.057 nan 8.190 nan 0.000 0.457 429 D N 2.200 122.607 120.400 0.012 0.000 2.342 429 D HA 0.063 4.703 4.640 -0.000 0.000 0.260 429 D C 0.063 176.496 176.300 0.222 0.000 1.278 429 D CA 0.238 54.292 54.000 0.090 0.000 0.910 429 D CB 1.291 42.116 40.800 0.042 0.000 1.079 429 D HN 0.849 nan 8.370 nan 0.000 0.496 430 D N 1.060 121.605 120.400 0.241 0.000 2.301 430 D HA -0.061 4.579 4.640 -0.000 0.000 0.206 430 D C 0.535 176.832 176.300 -0.006 0.000 0.979 430 D CA -0.192 53.886 54.000 0.130 0.000 0.874 430 D CB -0.454 40.215 40.800 -0.217 0.000 0.968 430 D HN 0.075 nan 8.370 nan 0.000 0.510 431 S N 0.200 115.894 115.700 -0.011 0.000 2.931 431 S HA 0.140 4.610 4.470 -0.000 0.000 0.342 431 S C 0.243 174.840 174.600 -0.005 0.000 1.220 431 S CA 0.496 58.678 58.200 -0.029 0.000 1.045 431 S CB 0.012 63.209 63.200 -0.006 0.000 0.758 431 S HN 0.431 nan 8.310 nan 0.000 0.508 432 T N 0.000 114.543 114.554 -0.018 0.000 3.816 432 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 432 T CA 0.000 62.103 62.100 0.005 0.000 1.349 432 T CB 0.000 68.876 68.868 0.014 0.000 0.612 432 T HN 0.000 nan 8.240 nan 0.000 0.658