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 3ht5_1_A DATA FIRST_RESID 34 DATA SEQUENCE YHTDHMVSID YAEGRGWHNA RVIPYGPIEL DPSAIVLHYA QEVFEGLKAY DATA SEQUENCE RWADGSIVSF RADANAARLR SSARRLAIPE LPDAVFIESL RQLIAVDKAW DATA SEQUENCE VPGAGGEEAL YLRPFIFATE PGLGVRPATQ YRYLLIASPA GAYFKGGIAP DATA SEQUENCE VSVWVSTEYV RACPGGTGAA KFGGNYAASL LAQAEAAENG CDQVVWLDAV DATA SEQUENCE ERRYIEEMGG MNIFFVLGSG GSARLVTPEL SGSLLPGITR DSLLQLAIDA DATA SEQUENCE GFAVEERRID IDEWQKKAAA GEITEVFACG TAAVITPVAR VRHGASEFRI DATA SEQUENCE ADGQPGEVTM ALRDTLTGIQ RGTFADTHGW MARLG 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 34 Y HA 0.000 nan 4.550 nan 0.000 0.201 34 Y C 0.000 175.745 175.900 -0.258 0.000 1.272 34 Y CA 0.000 57.999 58.100 -0.169 0.000 1.940 34 Y CB 0.000 38.426 38.460 -0.057 0.000 1.050 35 H N -1.274 117.620 119.070 -0.292 0.000 2.499 35 H HA 0.830 5.379 4.556 -0.011 0.000 0.352 35 H C 0.618 175.451 175.328 -0.825 0.000 1.237 35 H CA -0.254 55.461 56.048 -0.555 0.000 1.343 35 H CB 0.962 30.064 29.762 -1.100 0.000 1.578 35 H HN 0.297 nan 8.280 nan 0.000 0.577 36 T N -2.086 111.981 114.554 -0.811 0.000 2.852 36 T HA 0.097 4.440 4.350 -0.010 0.000 0.281 36 T C 0.595 174.852 174.700 -0.739 0.000 0.993 36 T CA -0.464 60.711 62.100 -1.542 0.000 0.933 36 T CB 0.650 68.757 68.868 -1.269 0.000 1.187 36 T HN 0.658 nan 8.240 nan 0.000 0.559 37 D N -0.029 120.030 120.400 -0.568 0.000 2.183 37 D HA 0.046 4.679 4.640 -0.010 0.000 0.203 37 D C 0.464 176.578 176.300 -0.309 0.000 0.969 37 D CA 1.396 55.279 54.000 -0.196 0.000 0.842 37 D CB -0.043 40.765 40.800 0.014 0.000 0.957 37 D HN 0.625 nan 8.370 nan 0.000 0.484 38 H N -1.560 117.519 119.070 0.014 0.000 2.812 38 H HA 0.580 5.130 4.556 -0.010 0.000 0.355 38 H C 0.058 175.427 175.328 0.069 0.000 1.207 38 H CA -0.898 55.185 56.048 0.059 0.000 1.217 38 H CB 1.764 31.550 29.762 0.041 0.000 1.874 38 H HN -0.190 nan 8.280 nan 0.000 0.581 39 M N -0.648 119.062 119.600 0.184 0.000 2.520 39 M HA 0.607 5.081 4.480 -0.010 0.000 0.280 39 M C -1.894 174.423 176.300 0.027 0.000 1.232 39 M CA -1.126 54.220 55.300 0.077 0.000 0.892 39 M CB 2.076 34.684 32.600 0.013 0.000 1.728 39 M HN 0.241 nan 8.290 nan 0.000 0.475 40 V N 1.585 121.483 119.914 -0.027 0.000 2.481 40 V HA 0.632 4.746 4.120 -0.010 0.000 0.286 40 V C -0.230 175.824 176.094 -0.066 0.000 1.042 40 V CA -0.259 62.026 62.300 -0.026 0.000 0.928 40 V CB 1.575 33.396 31.823 -0.003 0.000 0.986 40 V HN 0.892 nan 8.190 nan 0.000 0.462 41 S N 5.435 121.125 115.700 -0.017 0.000 2.532 41 S HA 0.802 5.266 4.470 -0.010 0.000 0.299 41 S C -0.999 173.631 174.600 0.050 0.000 1.105 41 S CA -0.542 57.647 58.200 -0.019 0.000 1.018 41 S CB 0.673 63.853 63.200 -0.033 0.000 1.021 41 S HN 0.528 nan 8.310 nan 0.000 0.483 42 I N 3.453 124.097 120.570 0.124 0.000 2.619 42 I HA 0.450 4.614 4.170 -0.010 0.000 0.292 42 I C -0.985 175.269 176.117 0.227 0.000 1.100 42 I CA -0.862 60.538 61.300 0.166 0.000 1.043 42 I CB 2.317 40.436 38.000 0.200 0.000 1.239 42 I HN 0.486 nan 8.210 nan 0.000 0.420 43 D N 3.874 124.279 120.400 0.008 0.000 2.228 43 D HA 0.320 4.954 4.640 -0.010 0.000 0.247 43 D C -1.389 174.796 176.300 -0.191 0.000 0.995 43 D CA -0.196 53.725 54.000 -0.131 0.000 0.903 43 D CB 2.818 43.396 40.800 -0.371 0.000 1.205 43 D HN 0.388 nan 8.370 nan 0.000 0.459 44 Y N 0.385 120.442 120.300 -0.406 0.000 2.364 44 Y HA 0.506 5.049 4.550 -0.011 0.000 0.340 44 Y C -1.285 174.516 175.900 -0.164 0.000 0.975 44 Y CA -0.641 57.111 58.100 -0.581 0.000 1.089 44 Y CB 1.433 39.115 38.460 -1.296 0.000 1.192 44 Y HN 0.454 nan 8.280 nan 0.000 0.454 45 A N 4.782 127.238 122.820 -0.606 0.000 2.449 45 A HA 0.342 4.656 4.320 -0.010 0.000 0.302 45 A C 0.465 177.584 177.584 -0.776 0.000 1.048 45 A CA -0.363 51.412 52.037 -0.436 0.000 0.708 45 A CB 1.014 19.909 19.000 -0.175 0.000 1.274 45 A HN 0.949 nan 8.150 nan 0.000 0.410 46 E N 1.722 121.693 120.200 -0.381 0.000 2.160 46 E HA -0.157 4.187 4.350 -0.010 0.000 0.195 46 E C 1.313 177.775 176.600 -0.231 0.000 0.991 46 E CA 1.539 57.802 56.400 -0.229 0.000 0.810 46 E CB -0.233 29.475 29.700 0.014 0.000 0.742 46 E HN 0.717 nan 8.360 nan 0.000 0.466 47 G N 0.476 109.142 108.800 -0.223 0.000 2.572 47 G HA2 -0.110 3.844 3.960 -0.010 0.000 0.216 47 G HA3 -0.110 3.844 3.960 -0.010 0.000 0.216 47 G C 1.591 176.354 174.900 -0.227 0.000 1.133 47 G CA 0.191 45.181 45.100 -0.182 0.000 0.791 47 G HN 0.127 nan 8.290 nan 0.000 0.538 48 R N -1.016 119.276 120.500 -0.346 0.000 2.469 48 R HA 0.303 4.637 4.340 -0.010 0.000 0.250 48 R C 1.440 177.569 176.300 -0.286 0.000 0.909 48 R CA 0.334 56.214 56.100 -0.367 0.000 1.050 48 R CB 0.785 30.689 30.300 -0.660 0.000 1.256 48 R HN 0.342 nan 8.270 nan 0.000 0.550 49 G N 1.554 110.089 108.800 -0.442 0.000 2.569 49 G HA2 -0.314 3.640 3.960 -0.010 0.000 0.259 49 G HA3 -0.314 3.640 3.960 -0.010 0.000 0.259 49 G C -0.927 173.838 174.900 -0.225 0.000 1.263 49 G CA -0.102 44.782 45.100 -0.359 0.000 0.928 49 G HN 0.287 nan 8.290 nan 0.000 0.572 50 W N 2.952 124.357 121.300 0.175 0.000 2.356 50 W HA 0.633 5.286 4.660 -0.011 0.000 0.311 50 W C 1.038 177.637 176.519 0.133 0.000 1.328 50 W CA 0.657 58.102 57.345 0.167 0.000 1.251 50 W CB 0.508 30.031 29.460 0.104 0.000 1.280 50 W HN 0.853 nan 8.180 nan 0.000 0.524 51 H N 0.896 120.086 119.070 0.201 0.000 2.933 51 H HA 0.275 4.824 4.556 -0.010 0.000 0.310 51 H C 0.002 175.388 175.328 0.096 0.000 1.351 51 H CA -1.158 54.949 56.048 0.097 0.000 1.137 51 H CB 0.654 30.421 29.762 0.008 0.000 1.853 51 H HN 0.355 nan 8.280 nan 0.000 0.539 52 N N -0.860 117.886 118.700 0.077 0.000 2.735 52 N HA -0.182 4.552 4.740 -0.010 0.000 0.248 52 N C -0.788 174.720 175.510 -0.003 0.000 1.083 52 N CA 0.791 53.852 53.050 0.018 0.000 0.703 52 N CB -1.329 37.139 38.487 -0.030 0.000 1.005 52 N HN 0.952 nan 8.380 nan 0.000 0.550 53 A N 1.077 123.914 122.820 0.028 0.000 2.520 53 A HA 0.462 4.776 4.320 -0.010 0.000 0.245 53 A C 0.739 178.337 177.584 0.022 0.000 1.072 53 A CA 0.738 52.793 52.037 0.031 0.000 0.761 53 A CB 0.248 19.265 19.000 0.029 0.000 1.004 53 A HN 0.564 nan 8.150 nan 0.000 0.499 54 R N 0.772 121.284 120.500 0.019 0.000 2.663 54 R HA 0.616 4.950 4.340 -0.010 0.000 0.267 54 R C -1.606 174.702 176.300 0.014 0.000 1.038 54 R CA -0.722 55.387 56.100 0.015 0.000 0.886 54 R CB 1.242 31.551 30.300 0.016 0.000 1.249 54 R HN 0.891 nan 8.270 nan 0.000 0.463 55 V N 3.518 123.438 119.914 0.010 0.000 2.427 55 V HA 0.740 4.853 4.120 -0.010 0.000 0.286 55 V C -0.177 175.952 176.094 0.059 0.000 1.034 55 V CA -0.429 61.882 62.300 0.018 0.000 0.893 55 V CB 0.855 32.664 31.823 -0.024 0.000 0.982 55 V HN 0.780 nan 8.190 nan 0.000 0.452 56 I N 3.209 123.843 120.570 0.107 0.000 3.074 56 I HA 0.780 4.944 4.170 -0.010 0.000 0.310 56 I C -2.889 173.343 176.117 0.192 0.000 1.153 56 I CA -2.967 58.412 61.300 0.132 0.000 0.993 56 I CB 2.146 40.177 38.000 0.052 0.000 1.237 56 I HN 0.339 nan 8.210 nan 0.000 0.443 57 P HA 0.022 nan 4.420 nan 0.000 0.268 57 P C -1.210 176.097 177.300 0.011 0.000 1.205 57 P CA 0.287 63.387 63.100 -0.000 0.000 0.771 57 P CB 0.126 31.816 31.700 -0.017 0.000 0.858 58 Y N 2.663 122.886 120.300 -0.128 0.000 2.632 58 Y HA 0.369 4.912 4.550 -0.011 0.000 0.329 58 Y C 0.873 176.671 175.900 -0.171 0.000 1.174 58 Y CA 1.654 59.653 58.100 -0.167 0.000 1.469 58 Y CB -0.340 37.964 38.460 -0.261 0.000 1.242 58 Y HN 0.614 nan 8.280 nan 0.000 0.540 59 G N 5.430 114.031 108.800 -0.331 0.000 2.506 59 G HA2 0.399 4.353 3.960 -0.010 0.000 0.292 59 G HA3 0.399 4.353 3.960 -0.010 0.000 0.292 59 G C -3.151 171.595 174.900 -0.256 0.000 1.425 59 G CA -1.437 43.562 45.100 -0.169 0.000 0.788 59 G HN 0.440 nan 8.290 nan 0.000 0.490 60 P HA 0.417 nan 4.420 nan 0.000 0.267 60 P C -0.041 177.196 177.300 -0.104 0.000 1.200 60 P CA -0.125 62.903 63.100 -0.119 0.000 0.772 60 P CB 0.594 32.257 31.700 -0.063 0.000 0.855 61 I N -2.286 118.231 120.570 -0.087 0.000 2.910 61 I HA 0.591 4.755 4.170 -0.010 0.000 0.310 61 I C -0.344 175.766 176.117 -0.013 0.000 1.043 61 I CA -1.031 60.247 61.300 -0.036 0.000 1.053 61 I CB 2.194 40.198 38.000 0.006 0.000 1.242 61 I HN 0.154 nan 8.210 nan 0.000 0.452 62 E N 2.659 122.868 120.200 0.016 0.000 2.207 62 E HA 0.656 4.999 4.350 -0.010 0.000 0.270 62 E C -1.556 175.074 176.600 0.049 0.000 0.927 62 E CA -0.849 55.563 56.400 0.019 0.000 0.799 62 E CB 2.595 32.303 29.700 0.013 0.000 1.172 62 E HN 0.310 nan 8.360 nan 0.000 0.404 63 L N 1.718 122.965 121.223 0.039 0.000 2.409 63 L HA 0.234 4.567 4.340 -0.010 0.000 0.262 63 L C -0.332 176.561 176.870 0.039 0.000 0.992 63 L CA -0.583 54.291 54.840 0.058 0.000 0.817 63 L CB 1.839 43.934 42.059 0.061 0.000 1.350 63 L HN 0.520 nan 8.230 nan 0.000 0.411 64 D N 3.293 123.718 120.400 0.042 0.000 2.443 64 D HA 0.069 4.703 4.640 -0.010 0.000 0.239 64 D C -1.707 174.622 176.300 0.048 0.000 1.136 64 D CA -1.019 53.001 54.000 0.034 0.000 0.879 64 D CB 1.973 42.789 40.800 0.026 0.000 1.195 64 D HN 0.308 nan 8.370 nan 0.000 0.443 65 P HA -0.135 nan 4.420 nan 0.000 0.218 65 P C 1.006 178.408 177.300 0.170 0.000 1.146 65 P CA 1.104 64.248 63.100 0.073 0.000 0.813 65 P CB 0.129 31.861 31.700 0.053 0.000 0.778 66 S N -2.093 113.663 115.700 0.094 0.000 2.577 66 S HA 0.352 4.816 4.470 -0.010 0.000 0.219 66 S C 0.945 175.551 174.600 0.010 0.000 0.962 66 S CA -0.300 57.903 58.200 0.003 0.000 0.921 66 S CB -0.839 62.304 63.200 -0.095 0.000 0.789 66 S HN 0.119 nan 8.310 nan 0.000 0.497 67 A N 1.686 124.561 122.820 0.091 0.000 2.584 67 A HA 0.292 4.606 4.320 -0.010 0.000 0.239 67 A C 1.252 178.914 177.584 0.130 0.000 1.043 67 A CA -0.094 51.997 52.037 0.090 0.000 0.756 67 A CB -0.535 18.528 19.000 0.106 0.000 0.963 67 A HN 0.550 nan 8.150 nan 0.000 0.511 68 I N 3.082 123.707 120.570 0.092 0.000 2.248 68 I HA -0.232 3.931 4.170 -0.010 0.000 0.248 68 I C 2.336 178.544 176.117 0.152 0.000 1.107 68 I CA 1.622 62.999 61.300 0.128 0.000 1.373 68 I CB -0.225 37.867 38.000 0.153 0.000 1.055 68 I HN 0.618 nan 8.210 nan 0.000 0.418 69 V N 1.300 121.319 119.914 0.175 0.000 2.469 69 V HA -0.252 3.862 4.120 -0.010 0.000 0.251 69 V C 2.090 178.227 176.094 0.072 0.000 1.064 69 V CA 1.837 64.247 62.300 0.184 0.000 1.066 69 V CB -0.221 31.759 31.823 0.260 0.000 0.667 69 V HN 0.371 nan 8.190 nan 0.000 0.461 70 L N -1.061 120.174 121.223 0.020 0.000 2.552 70 L HA 0.033 4.367 4.340 -0.010 0.000 0.227 70 L C 2.116 178.724 176.870 -0.436 0.000 1.146 70 L CA 0.759 55.498 54.840 -0.169 0.000 0.858 70 L CB -0.499 41.447 42.059 -0.187 0.000 0.969 70 L HN 0.481 nan 8.230 nan 0.000 0.451 71 H N -2.395 116.512 119.070 -0.271 0.000 2.545 71 H HA 0.127 4.678 4.556 -0.010 0.000 0.251 71 H C 0.632 175.680 175.328 -0.466 0.000 0.934 71 H CA 0.538 56.262 56.048 -0.540 0.000 1.116 71 H CB 0.820 29.947 29.762 -1.059 0.000 1.439 71 H HN 0.178 nan 8.280 nan 0.000 0.445 72 Y N 0.108 120.534 120.300 0.210 0.000 2.641 72 Y HA 0.540 5.084 4.550 -0.010 0.000 0.248 72 Y C 1.151 177.171 175.900 0.201 0.000 1.170 72 Y CA -0.203 58.002 58.100 0.174 0.000 1.201 72 Y CB 0.387 38.933 38.460 0.143 0.000 1.232 72 Y HN 0.201 nan 8.280 nan 0.000 0.537 73 A N 0.669 123.653 122.820 0.273 0.000 2.783 73 A HA -0.326 3.987 4.320 -0.010 0.000 0.292 73 A C 0.665 178.507 177.584 0.431 0.000 1.495 73 A CA 1.016 53.236 52.037 0.305 0.000 0.787 73 A CB -2.069 17.109 19.000 0.298 0.000 1.017 73 A HN 0.591 nan 8.150 nan 0.000 0.516 74 Q N 0.159 120.183 119.800 0.373 0.000 2.452 74 Q HA 0.372 4.706 4.340 -0.010 0.000 0.230 74 Q C 0.119 176.379 176.000 0.433 0.000 1.180 74 Q CA 0.636 56.663 55.803 0.373 0.000 0.914 74 Q CB -0.004 28.931 28.738 0.327 0.000 1.408 74 Q HN 0.816 nan 8.270 nan 0.000 0.520 75 E N 1.189 121.682 120.200 0.489 0.000 2.375 75 E HA 0.590 4.934 4.350 -0.010 0.000 0.280 75 E C -1.338 175.600 176.600 0.563 0.000 0.972 75 E CA -1.037 55.671 56.400 0.513 0.000 0.782 75 E CB 1.492 31.476 29.700 0.473 0.000 1.229 75 E HN 0.196 nan 8.360 nan 0.000 0.439 76 V N -1.023 119.200 119.914 0.514 0.000 3.114 76 V HA 0.914 5.028 4.120 -0.010 0.000 0.308 76 V C -1.057 175.384 176.094 0.577 0.000 1.168 76 V CA -0.859 61.745 62.300 0.506 0.000 1.015 76 V CB 1.352 33.360 31.823 0.309 0.000 1.050 76 V HN 0.907 nan 8.190 nan 0.000 0.433 77 F N -0.772 119.338 119.950 0.266 0.000 2.745 77 F HA 1.002 5.524 4.527 -0.009 0.000 0.316 77 F C -0.909 175.018 175.800 0.211 0.000 1.155 77 F CA -0.700 57.456 58.000 0.260 0.000 0.937 77 F CB 1.505 40.619 39.000 0.190 0.000 1.361 77 F HN 0.628 nan 8.300 nan 0.000 0.472 78 E N -0.208 120.145 120.200 0.255 0.000 2.431 78 E HA 0.743 5.087 4.350 -0.010 0.000 0.268 78 E C -1.294 175.424 176.600 0.196 0.000 0.953 78 E CA -0.979 55.488 56.400 0.112 0.000 0.810 78 E CB 2.064 31.908 29.700 0.239 0.000 1.369 78 E HN 1.095 nan 8.360 nan 0.000 0.440 79 G N 0.734 109.595 108.800 0.102 0.000 2.734 79 G HA2 0.586 4.540 3.960 -0.010 0.000 0.293 79 G HA3 0.586 4.540 3.960 -0.010 0.000 0.293 79 G C -1.215 173.647 174.900 -0.063 0.000 1.422 79 G CA -0.511 44.577 45.100 -0.021 0.000 1.177 79 G HN 0.372 nan 8.290 nan 0.000 0.565 80 L N -1.511 119.541 121.223 -0.285 0.000 2.720 80 L HA 0.858 5.191 4.340 -0.010 0.000 0.261 80 L C -1.247 175.499 176.870 -0.207 0.000 1.046 80 L CA -1.401 53.390 54.840 -0.082 0.000 0.886 80 L CB 1.969 44.068 42.059 0.067 0.000 1.493 80 L HN 0.350 nan 8.230 nan 0.000 0.407 81 K N 0.713 121.048 120.400 -0.108 0.000 2.267 81 K HA 0.850 5.164 4.320 -0.010 0.000 0.246 81 K C -1.017 175.371 176.600 -0.354 0.000 0.954 81 K CA -0.725 55.370 56.287 -0.319 0.000 0.824 81 K CB 2.333 34.490 32.500 -0.573 0.000 1.167 81 K HN 0.805 nan 8.250 nan 0.000 0.431 82 A N 2.283 124.901 122.820 -0.338 0.000 2.304 82 A HA 0.579 4.893 4.320 -0.010 0.000 0.323 82 A C -1.429 175.982 177.584 -0.289 0.000 1.195 82 A CA -0.514 51.402 52.037 -0.201 0.000 0.826 82 A CB 0.167 19.119 19.000 -0.079 0.000 1.184 82 A HN 0.631 nan 8.150 nan 0.000 0.496 83 Y N 0.851 121.155 120.300 0.006 0.000 2.393 83 Y HA 0.568 5.112 4.550 -0.010 0.000 0.341 83 Y C 0.593 176.505 175.900 0.020 0.000 0.988 83 Y CA -0.674 57.453 58.100 0.045 0.000 1.078 83 Y CB 1.561 40.091 38.460 0.117 0.000 1.203 83 Y HN 0.759 nan 8.280 nan 0.000 0.453 84 R N 2.495 123.135 120.500 0.233 0.000 2.297 84 R HA 0.257 4.591 4.340 -0.010 0.000 0.308 84 R C -1.333 175.200 176.300 0.388 0.000 1.029 84 R CA -0.452 55.770 56.100 0.204 0.000 0.929 84 R CB 0.555 30.936 30.300 0.135 0.000 1.046 84 R HN 0.696 nan 8.270 nan 0.000 0.461 85 W N 1.822 123.163 121.300 0.068 0.000 2.415 85 W HA 0.404 5.058 4.660 -0.011 0.000 0.355 85 W C 1.028 177.559 176.519 0.021 0.000 1.161 85 W CA -0.852 56.517 57.345 0.041 0.000 1.315 85 W CB 1.008 30.492 29.460 0.040 0.000 1.261 85 W HN 0.800 nan 8.180 nan 0.000 0.636 86 A N 0.833 123.744 122.820 0.151 0.000 1.986 86 A HA -0.247 4.066 4.320 -0.010 0.000 0.220 86 A C 1.496 179.129 177.584 0.083 0.000 1.171 86 A CA 2.315 54.387 52.037 0.058 0.000 0.640 86 A CB -0.733 18.247 19.000 -0.033 0.000 0.811 86 A HN 0.617 nan 8.150 nan 0.000 0.451 87 D N -2.460 118.021 120.400 0.135 0.000 2.340 87 D HA 0.264 4.897 4.640 -0.010 0.000 0.220 87 D C 1.182 177.549 176.300 0.111 0.000 1.039 87 D CA 1.041 55.109 54.000 0.114 0.000 0.866 87 D CB -0.499 40.380 40.800 0.131 0.000 0.913 87 D HN 0.838 nan 8.370 nan 0.000 0.523 88 G N 0.261 109.137 108.800 0.128 0.000 2.194 88 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.236 88 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.236 88 G C 0.391 175.345 174.900 0.090 0.000 0.987 88 G CA 0.324 45.481 45.100 0.094 0.000 0.635 88 G HN 0.801 nan 8.290 nan 0.000 0.520 89 S N 0.663 116.432 115.700 0.115 0.000 2.592 89 S HA 0.709 5.173 4.470 -0.010 0.000 0.271 89 S C 0.264 174.861 174.600 -0.006 0.000 1.326 89 S CA -0.550 57.678 58.200 0.048 0.000 1.024 89 S CB 1.528 64.753 63.200 0.041 0.000 0.921 89 S HN 0.523 nan 8.310 nan 0.000 0.527 90 I N 2.847 123.383 120.570 -0.056 0.000 2.354 90 I HA 0.467 4.630 4.170 -0.010 0.000 0.292 90 I C 0.173 176.190 176.117 -0.166 0.000 0.989 90 I CA -0.789 60.465 61.300 -0.075 0.000 1.188 90 I CB 0.944 38.933 38.000 -0.019 0.000 1.342 90 I HN 0.767 nan 8.210 nan 0.000 0.457 91 V N 2.964 122.741 119.914 -0.229 0.000 3.001 91 V HA 0.891 5.004 4.120 -0.010 0.000 0.314 91 V C -0.038 176.071 176.094 0.025 0.000 1.099 91 V CA -0.659 61.481 62.300 -0.266 0.000 0.989 91 V CB 1.809 33.174 31.823 -0.762 0.000 1.040 91 V HN 0.826 nan 8.190 nan 0.000 0.434 92 S N 1.951 117.689 115.700 0.064 0.000 2.621 92 S HA 0.803 5.266 4.470 -0.010 0.000 0.302 92 S C -0.988 173.791 174.600 0.298 0.000 1.093 92 S CA -0.502 57.828 58.200 0.217 0.000 1.017 92 S CB 1.761 65.037 63.200 0.126 0.000 1.077 92 S HN 1.305 nan 8.310 nan 0.000 0.517 93 F N 2.792 122.899 119.950 0.261 0.000 2.375 93 F HA 0.523 5.044 4.527 -0.010 0.000 0.361 93 F C 0.852 176.722 175.800 0.115 0.000 1.117 93 F CA -0.727 57.386 58.000 0.188 0.000 1.037 93 F CB 0.580 39.699 39.000 0.199 0.000 1.192 93 F HN 0.883 nan 8.300 nan 0.000 0.452 94 R N 3.382 123.606 120.500 -0.459 0.000 3.405 94 R HA -0.260 4.074 4.340 -0.010 0.000 0.258 94 R C 1.072 177.273 176.300 -0.165 0.000 1.030 94 R CA 0.531 56.368 56.100 -0.438 0.000 0.691 94 R CB -1.942 27.828 30.300 -0.884 0.000 1.093 94 R HN 0.736 nan 8.270 nan 0.000 0.448 95 A N 1.359 124.169 122.820 -0.018 0.000 2.019 95 A HA -0.220 4.094 4.320 -0.010 0.000 0.219 95 A C 2.000 179.596 177.584 0.019 0.000 1.164 95 A CA 1.651 53.740 52.037 0.086 0.000 0.644 95 A CB -0.225 18.873 19.000 0.163 0.000 0.805 95 A HN 0.661 nan 8.150 nan 0.000 0.449 96 D N 0.701 121.083 120.400 -0.029 0.000 2.149 96 D HA -0.137 4.497 4.640 -0.010 0.000 0.198 96 D C 1.854 178.061 176.300 -0.155 0.000 0.990 96 D CA 1.508 55.460 54.000 -0.080 0.000 0.839 96 D CB -0.629 40.146 40.800 -0.042 0.000 0.948 96 D HN 0.392 nan 8.370 nan 0.000 0.460 97 A N 1.129 123.859 122.820 -0.150 0.000 1.930 97 A HA -0.198 4.116 4.320 -0.010 0.000 0.217 97 A C 2.057 179.518 177.584 -0.205 0.000 1.175 97 A CA 1.714 53.652 52.037 -0.164 0.000 0.627 97 A CB -0.899 18.000 19.000 -0.169 0.000 0.815 97 A HN 0.276 nan 8.150 nan 0.000 0.443 98 N N 0.397 118.970 118.700 -0.212 0.000 2.142 98 N HA -0.017 4.717 4.740 -0.010 0.000 0.186 98 N C 1.863 176.951 175.510 -0.704 0.000 1.023 98 N CA 1.404 54.289 53.050 -0.275 0.000 0.852 98 N CB -0.336 38.125 38.487 -0.044 0.000 0.998 98 N HN 0.472 nan 8.380 nan 0.000 0.424 99 A N 0.913 123.106 122.820 -1.045 0.000 1.883 99 A HA -0.078 4.236 4.320 -0.010 0.000 0.217 99 A C 2.286 179.485 177.584 -0.641 0.000 1.186 99 A CA 1.969 53.188 52.037 -1.362 0.000 0.624 99 A CB -1.143 17.404 19.000 -0.755 0.000 0.822 99 A HN 0.340 nan 8.150 nan 0.000 0.444 100 A N -0.870 121.717 122.820 -0.389 0.000 1.930 100 A HA -0.102 4.212 4.320 -0.010 0.000 0.217 100 A C 2.244 179.707 177.584 -0.201 0.000 1.175 100 A CA 1.613 53.508 52.037 -0.236 0.000 0.627 100 A CB -0.428 18.475 19.000 -0.162 0.000 0.815 100 A HN 0.547 nan 8.150 nan 0.000 0.443 101 R N -0.959 119.413 120.500 -0.213 0.000 2.090 101 R HA -0.051 4.283 4.340 -0.010 0.000 0.228 101 R C 1.967 178.186 176.300 -0.135 0.000 1.110 101 R CA 1.260 57.272 56.100 -0.148 0.000 0.973 101 R CB -0.347 29.879 30.300 -0.123 0.000 0.869 101 R HN 0.418 nan 8.270 nan 0.000 0.440 102 L N 1.204 122.313 121.223 -0.189 0.000 2.079 102 L HA -0.162 4.171 4.340 -0.010 0.000 0.210 102 L C 2.141 178.956 176.870 -0.092 0.000 1.081 102 L CA 1.725 56.502 54.840 -0.105 0.000 0.752 102 L CB -0.205 41.809 42.059 -0.076 0.000 0.896 102 L HN 0.110 nan 8.230 nan 0.000 0.433 103 R N -1.014 119.401 120.500 -0.140 0.000 2.075 103 R HA -0.104 4.230 4.340 -0.010 0.000 0.232 103 R C 2.444 178.700 176.300 -0.074 0.000 1.126 103 R CA 1.457 57.494 56.100 -0.105 0.000 0.963 103 R CB -0.548 29.682 30.300 -0.118 0.000 0.858 103 R HN 0.619 nan 8.270 nan 0.000 0.435 104 S N 0.452 116.107 115.700 -0.076 0.000 2.368 104 S HA -0.111 4.353 4.470 -0.010 0.000 0.225 104 S C 2.095 176.671 174.600 -0.039 0.000 1.030 104 S CA 1.528 59.695 58.200 -0.055 0.000 0.999 104 S CB -0.263 62.904 63.200 -0.056 0.000 0.844 104 S HN 0.121 nan 8.310 nan 0.000 0.459 105 S N 2.723 118.406 115.700 -0.029 0.000 2.356 105 S HA 0.038 4.502 4.470 -0.010 0.000 0.223 105 S C 2.407 177.009 174.600 0.004 0.000 1.032 105 S CA 1.124 59.328 58.200 0.006 0.000 1.005 105 S CB -1.024 62.199 63.200 0.039 0.000 0.867 105 S HN 0.799 nan 8.310 nan 0.000 0.449 106 A N 2.197 125.015 122.820 -0.003 0.000 1.883 106 A HA -0.183 4.131 4.320 -0.010 0.000 0.217 106 A C 2.162 179.717 177.584 -0.049 0.000 1.186 106 A CA 1.562 53.586 52.037 -0.021 0.000 0.624 106 A CB -0.603 18.373 19.000 -0.040 0.000 0.822 106 A HN 0.416 nan 8.150 nan 0.000 0.444 107 R N -1.278 119.192 120.500 -0.049 0.000 2.096 107 R HA -0.205 4.129 4.340 -0.010 0.000 0.240 107 R C 2.447 178.715 176.300 -0.053 0.000 1.139 107 R CA 1.842 57.912 56.100 -0.050 0.000 0.952 107 R CB -0.341 29.933 30.300 -0.043 0.000 0.854 107 R HN 0.447 nan 8.270 nan 0.000 0.436 108 R N 0.788 121.255 120.500 -0.056 0.000 2.152 108 R HA -0.037 4.297 4.340 -0.010 0.000 0.232 108 R C 1.389 177.622 176.300 -0.112 0.000 1.117 108 R CA 1.182 57.237 56.100 -0.075 0.000 0.981 108 R CB -0.164 30.094 30.300 -0.071 0.000 0.870 108 R HN 0.128 nan 8.270 nan 0.000 0.451 109 L N 0.155 121.312 121.223 -0.110 0.000 2.653 109 L HA 0.353 4.687 4.340 -0.010 0.000 0.231 109 L C 0.407 177.248 176.870 -0.048 0.000 1.153 109 L CA 0.640 55.402 54.840 -0.129 0.000 0.933 109 L CB -0.846 41.144 42.059 -0.116 0.000 1.175 109 L HN 0.391 nan 8.230 nan 0.000 0.473 110 A N 0.436 123.229 122.820 -0.046 0.000 2.869 110 A HA -0.230 4.083 4.320 -0.010 0.000 0.280 110 A C 0.360 177.926 177.584 -0.031 0.000 1.458 110 A CA 0.698 52.721 52.037 -0.023 0.000 0.776 110 A CB -2.370 16.632 19.000 0.004 0.000 1.028 110 A HN 0.347 nan 8.150 nan 0.000 0.547 111 I N -0.044 120.459 120.570 -0.112 0.000 2.377 111 I HA 0.360 4.524 4.170 -0.010 0.000 0.293 111 I C -2.189 173.720 176.117 -0.347 0.000 0.987 111 I CA -2.620 58.474 61.300 -0.342 0.000 1.185 111 I CB 1.650 39.477 38.000 -0.288 0.000 1.341 111 I HN -0.007 nan 8.210 nan 0.000 0.455 112 P HA 0.021 nan 4.420 nan 0.000 0.263 112 P C -0.792 176.492 177.300 -0.027 0.000 1.195 112 P CA 0.001 62.888 63.100 -0.355 0.000 0.762 112 P CB 0.281 31.448 31.700 -0.888 0.000 0.799 113 E N 1.794 122.019 120.200 0.041 0.000 2.414 113 E HA 0.053 4.397 4.350 -0.010 0.000 0.263 113 E C -0.122 176.528 176.600 0.085 0.000 1.000 113 E CA -0.383 56.038 56.400 0.035 0.000 0.914 113 E CB 0.282 29.976 29.700 -0.009 0.000 0.948 113 E HN 0.306 nan 8.360 nan 0.000 0.444 114 L N 6.203 127.281 121.223 -0.242 0.000 2.313 114 L HA 0.259 4.593 4.340 -0.010 0.000 0.282 114 L C -2.401 174.272 176.870 -0.327 0.000 1.092 114 L CA -1.742 52.697 54.840 -0.668 0.000 0.831 114 L CB 0.478 41.932 42.059 -1.008 0.000 1.159 114 L HN 0.298 nan 8.230 nan 0.000 0.442 115 P HA 0.065 nan 4.420 nan 0.000 0.266 115 P C -0.154 177.075 177.300 -0.118 0.000 1.195 115 P CA -0.073 62.960 63.100 -0.112 0.000 0.768 115 P CB 0.589 32.261 31.700 -0.048 0.000 0.838 116 D N 2.105 122.450 120.400 -0.092 0.000 2.123 116 D HA -0.183 4.451 4.640 -0.010 0.000 0.196 116 D C 1.920 178.221 176.300 0.002 0.000 0.992 116 D CA 1.939 55.894 54.000 -0.074 0.000 0.833 116 D CB -0.628 40.117 40.800 -0.091 0.000 0.954 116 D HN 0.379 nan 8.370 nan 0.000 0.455 117 A N 0.468 123.279 122.820 -0.015 0.000 1.933 117 A HA -0.135 4.179 4.320 -0.010 0.000 0.218 117 A C 2.503 180.078 177.584 -0.014 0.000 1.175 117 A CA 1.245 53.281 52.037 -0.003 0.000 0.628 117 A CB -0.582 18.413 19.000 -0.008 0.000 0.814 117 A HN 0.170 nan 8.150 nan 0.000 0.444 118 V N -1.359 118.523 119.914 -0.054 0.000 2.379 118 V HA -0.194 3.920 4.120 -0.010 0.000 0.245 118 V C 2.222 178.228 176.094 -0.146 0.000 1.044 118 V CA 1.848 64.080 62.300 -0.114 0.000 1.036 118 V CB -1.045 30.665 31.823 -0.188 0.000 0.664 118 V HN 0.611 nan 8.190 nan 0.000 0.453 119 F N 0.801 120.574 119.950 -0.295 0.000 2.065 119 F HA -0.233 4.288 4.527 -0.011 0.000 0.298 119 F C 2.246 177.981 175.800 -0.109 0.000 1.112 119 F CA 1.883 59.730 58.000 -0.254 0.000 1.212 119 F CB -0.203 38.663 39.000 -0.222 0.000 0.975 119 F HN 0.009 nan 8.300 nan 0.000 0.476 120 I N 0.493 121.184 120.570 0.202 0.000 2.179 120 I HA -0.251 3.913 4.170 -0.010 0.000 0.242 120 I C 2.375 178.483 176.117 -0.015 0.000 1.088 120 I CA 1.656 63.025 61.300 0.114 0.000 1.357 120 I CB -1.586 36.484 38.000 0.117 0.000 1.051 120 I HN 0.245 nan 8.210 nan 0.000 0.409 121 E N 1.527 121.712 120.200 -0.025 0.000 2.110 121 E HA -0.192 4.151 4.350 -0.010 0.000 0.193 121 E C 2.314 178.879 176.600 -0.058 0.000 0.988 121 E CA 1.809 58.187 56.400 -0.037 0.000 0.804 121 E CB -0.159 29.523 29.700 -0.029 0.000 0.745 121 E HN 0.520 nan 8.360 nan 0.000 0.458 122 S N 0.049 115.693 115.700 -0.093 0.000 2.383 122 S HA -0.187 4.277 4.470 -0.010 0.000 0.229 122 S C 2.075 176.617 174.600 -0.097 0.000 1.030 122 S CA 1.350 59.504 58.200 -0.077 0.000 1.002 122 S CB -0.722 62.463 63.200 -0.026 0.000 0.829 122 S HN 0.360 nan 8.310 nan 0.000 0.467 123 L N 0.867 121.998 121.223 -0.153 0.000 2.017 123 L HA -0.089 4.244 4.340 -0.010 0.000 0.208 123 L C 3.199 180.030 176.870 -0.065 0.000 1.073 123 L CA 1.762 56.526 54.840 -0.127 0.000 0.745 123 L CB -0.630 41.350 42.059 -0.130 0.000 0.894 123 L HN 0.296 nan 8.230 nan 0.000 0.432 124 R N -0.381 120.090 120.500 -0.048 0.000 2.081 124 R HA -0.160 4.173 4.340 -0.010 0.000 0.235 124 R C 2.430 178.713 176.300 -0.028 0.000 1.131 124 R CA 1.125 57.207 56.100 -0.030 0.000 0.960 124 R CB -0.282 30.006 30.300 -0.021 0.000 0.856 124 R HN 0.422 nan 8.270 nan 0.000 0.436 125 Q N 0.470 120.250 119.800 -0.033 0.000 2.084 125 Q HA -0.160 4.174 4.340 -0.010 0.000 0.202 125 Q C 2.199 178.177 176.000 -0.036 0.000 0.978 125 Q CA 1.134 56.917 55.803 -0.033 0.000 0.844 125 Q CB -0.247 28.474 28.738 -0.029 0.000 0.898 125 Q HN 0.228 nan 8.270 nan 0.000 0.426 126 L N 0.510 121.714 121.223 -0.032 0.000 2.072 126 L HA -0.100 4.234 4.340 -0.010 0.000 0.205 126 L C 2.019 178.889 176.870 -0.001 0.000 1.079 126 L CA 1.137 55.967 54.840 -0.018 0.000 0.752 126 L CB -0.450 41.598 42.059 -0.019 0.000 0.906 126 L HN 0.091 nan 8.230 nan 0.000 0.436 127 I N 0.077 120.644 120.570 -0.005 0.000 2.361 127 I HA -0.217 3.947 4.170 -0.010 0.000 0.251 127 I C 2.650 178.779 176.117 0.020 0.000 1.133 127 I CA 1.323 62.632 61.300 0.014 0.000 1.413 127 I CB -1.880 36.121 38.000 0.001 0.000 1.073 127 I HN 0.324 nan 8.210 nan 0.000 0.424 128 A N 0.841 123.660 122.820 -0.002 0.000 1.908 128 A HA -0.169 4.144 4.320 -0.010 0.000 0.218 128 A C 2.375 179.955 177.584 -0.006 0.000 1.181 128 A CA 2.509 54.542 52.037 -0.006 0.000 0.627 128 A CB -0.855 18.133 19.000 -0.021 0.000 0.818 128 A HN 0.361 nan 8.150 nan 0.000 0.445 129 V N -3.754 116.143 119.914 -0.029 0.000 2.825 129 V HA 0.101 4.215 4.120 -0.010 0.000 0.246 129 V C 0.913 177.063 176.094 0.093 0.000 1.068 129 V CA 1.654 63.920 62.300 -0.056 0.000 1.088 129 V CB -0.321 31.310 31.823 -0.319 0.000 0.733 129 V HN 0.279 nan 8.190 nan 0.000 0.468 130 D N 0.503 120.990 120.400 0.145 0.000 2.462 130 D HA 0.142 4.775 4.640 -0.010 0.000 0.221 130 D C 1.859 178.346 176.300 0.311 0.000 1.173 130 D CA 0.310 54.497 54.000 0.312 0.000 0.831 130 D CB 0.334 41.257 40.800 0.204 0.000 1.001 130 D HN 0.704 nan 8.370 nan 0.000 0.499 131 K N 0.489 120.994 120.400 0.174 0.000 2.211 131 K HA -0.088 4.226 4.320 -0.010 0.000 0.204 131 K C 1.835 178.511 176.600 0.126 0.000 1.047 131 K CA 1.250 57.613 56.287 0.127 0.000 0.935 131 K CB -0.172 32.370 32.500 0.070 0.000 0.728 131 K HN -0.029 nan 8.250 nan 0.000 0.452 132 A N 0.971 123.857 122.820 0.111 0.000 2.076 132 A HA -0.118 4.196 4.320 -0.010 0.000 0.220 132 A C 1.444 178.992 177.584 -0.060 0.000 1.160 132 A CA 1.103 53.136 52.037 -0.006 0.000 0.653 132 A CB -0.925 18.026 19.000 -0.081 0.000 0.801 132 A HN 0.604 nan 8.150 nan 0.000 0.455 133 W N -0.309 121.001 121.300 0.016 0.000 2.584 133 W HA 0.152 4.805 4.660 -0.012 0.000 0.264 133 W C 0.546 177.063 176.519 -0.003 0.000 1.264 133 W CA 0.221 57.570 57.345 0.007 0.000 1.306 133 W CB -0.259 29.211 29.460 0.017 0.000 1.110 133 W HN -0.077 nan 8.180 nan 0.000 0.606 134 V N 3.551 123.582 119.914 0.194 0.000 2.485 134 V HA 0.001 4.115 4.120 -0.010 0.000 0.287 134 V C -1.525 174.607 176.094 0.063 0.000 1.022 134 V CA -1.484 60.879 62.300 0.105 0.000 1.067 134 V CB -0.296 31.572 31.823 0.074 0.000 0.967 134 V HN -0.267 nan 8.190 nan 0.000 0.479 135 P HA 0.149 nan 4.420 nan 0.000 0.272 135 P C 0.468 177.781 177.300 0.022 0.000 1.248 135 P CA 0.061 63.170 63.100 0.014 0.000 0.799 135 P CB 0.378 32.074 31.700 -0.007 0.000 0.997 136 G N -0.428 108.375 108.800 0.006 0.000 2.594 136 G HA2 0.396 4.350 3.960 -0.010 0.000 0.243 136 G HA3 0.396 4.350 3.960 -0.010 0.000 0.243 136 G C -0.134 174.789 174.900 0.039 0.000 1.229 136 G CA -0.028 45.083 45.100 0.017 0.000 0.843 136 G HN 0.614 nan 8.290 nan 0.000 0.578 137 A N -0.277 122.578 122.820 0.059 0.000 2.296 137 A HA 0.691 5.005 4.320 -0.010 0.000 0.264 137 A C 0.759 178.352 177.584 0.015 0.000 1.097 137 A CA 0.216 52.294 52.037 0.068 0.000 0.811 137 A CB 0.645 19.697 19.000 0.087 0.000 1.072 137 A HN 1.615 nan 8.150 nan 0.000 0.495 138 G N -0.531 108.265 108.800 -0.006 0.000 2.938 138 G HA2 0.552 4.506 3.960 -0.010 0.000 0.308 138 G HA3 0.552 4.506 3.960 -0.010 0.000 0.308 138 G C -0.054 174.833 174.900 -0.022 0.000 1.422 138 G CA 0.371 45.471 45.100 0.001 0.000 1.071 138 G HN 1.230 nan 8.290 nan 0.000 0.530 139 G N 0.605 109.399 108.800 -0.011 0.000 3.214 139 G HA2 0.470 4.424 3.960 -0.010 0.000 0.188 139 G HA3 0.470 4.424 3.960 -0.010 0.000 0.188 139 G C 0.356 175.238 174.900 -0.031 0.000 1.126 139 G CA -0.263 44.819 45.100 -0.029 0.000 0.796 139 G HN 0.201 nan 8.290 nan 0.000 0.631 140 E N 0.732 120.884 120.200 -0.080 0.000 2.427 140 E HA 0.041 4.384 4.350 -0.010 0.000 0.196 140 E C 0.318 176.744 176.600 -0.290 0.000 1.028 140 E CA 0.383 56.670 56.400 -0.188 0.000 0.864 140 E CB 0.197 29.734 29.700 -0.272 0.000 0.813 140 E HN 0.484 nan 8.360 nan 0.000 0.514 141 E N 0.429 120.522 120.200 -0.179 0.000 2.283 141 E HA 0.482 4.825 4.350 -0.010 0.000 0.278 141 E C -0.450 176.101 176.600 -0.082 0.000 1.027 141 E CA -0.299 56.001 56.400 -0.166 0.000 0.843 141 E CB 1.490 31.119 29.700 -0.118 0.000 1.062 141 E HN 0.023 nan 8.360 nan 0.000 0.401 142 A N 2.548 125.300 122.820 -0.113 0.000 2.581 142 A HA 0.492 4.806 4.320 -0.010 0.000 0.290 142 A C -1.899 175.628 177.584 -0.095 0.000 1.119 142 A CA -0.771 51.190 52.037 -0.127 0.000 0.670 142 A CB 1.037 19.861 19.000 -0.292 0.000 1.280 142 A HN 0.431 nan 8.150 nan 0.000 0.425 143 L N 0.917 122.079 121.223 -0.101 0.000 2.257 143 L HA 0.553 4.887 4.340 -0.010 0.000 0.290 143 L C -0.827 176.026 176.870 -0.028 0.000 1.044 143 L CA -0.303 54.523 54.840 -0.023 0.000 0.810 143 L CB 0.631 42.694 42.059 0.006 0.000 1.193 143 L HN 0.654 nan 8.230 nan 0.000 0.425 144 Y N 5.611 125.863 120.300 -0.080 0.000 2.359 144 Y HA 0.484 5.028 4.550 -0.009 0.000 0.334 144 Y C -0.817 175.070 175.900 -0.020 0.000 1.058 144 Y CA -0.236 57.833 58.100 -0.052 0.000 1.244 144 Y CB 0.577 39.022 38.460 -0.025 0.000 1.187 144 Y HN 0.511 nan 8.280 nan 0.000 0.510 145 L N 7.265 128.198 121.223 -0.483 0.000 2.296 145 L HA 0.508 4.842 4.340 -0.010 0.000 0.286 145 L C -0.450 176.155 176.870 -0.443 0.000 1.023 145 L CA -1.026 53.620 54.840 -0.322 0.000 0.812 145 L CB 1.407 43.340 42.059 -0.210 0.000 1.223 145 L HN 0.487 nan 8.230 nan 0.000 0.421 146 R N 4.981 125.409 120.500 -0.121 0.000 2.335 146 R HA 0.449 4.783 4.340 -0.010 0.000 0.302 146 R C -2.799 173.622 176.300 0.201 0.000 1.147 146 R CA -2.230 53.906 56.100 0.060 0.000 1.111 146 R CB 0.740 31.130 30.300 0.150 0.000 1.122 146 R HN 0.157 nan 8.270 nan 0.000 0.557 147 P HA 0.326 nan 4.420 nan 0.000 0.285 147 P C -1.257 176.311 177.300 0.447 0.000 1.259 147 P CA -0.231 62.971 63.100 0.171 0.000 0.794 147 P CB 0.512 32.360 31.700 0.245 0.000 0.940 148 F N 0.844 120.791 119.950 -0.005 0.000 2.665 148 F HA 0.718 5.240 4.527 -0.010 0.000 0.308 148 F C -1.717 174.230 175.800 0.246 0.000 1.112 148 F CA -1.308 56.821 58.000 0.214 0.000 0.972 148 F CB 1.209 40.348 39.000 0.231 0.000 1.295 148 F HN 0.030 nan 8.300 nan 0.000 0.440 149 I N 3.310 124.139 120.570 0.431 0.000 2.545 149 I HA 0.625 4.789 4.170 -0.010 0.000 0.292 149 I C -1.307 175.103 176.117 0.489 0.000 1.040 149 I CA -0.978 60.511 61.300 0.314 0.000 1.068 149 I CB 2.236 40.427 38.000 0.319 0.000 1.251 149 I HN 0.715 nan 8.210 nan 0.000 0.424 150 F N 3.152 123.302 119.950 0.333 0.000 2.601 150 F HA 0.859 5.381 4.527 -0.009 0.000 0.309 150 F C -0.257 175.753 175.800 0.350 0.000 1.089 150 F CA -1.261 56.937 58.000 0.330 0.000 0.940 150 F CB 1.135 40.285 39.000 0.251 0.000 1.273 150 F HN 0.405 nan 8.300 nan 0.000 0.450 151 A N 1.236 124.310 122.820 0.423 0.000 2.454 151 A HA 0.478 4.792 4.320 -0.010 0.000 0.260 151 A C 0.860 178.494 177.584 0.084 0.000 1.106 151 A CA 0.353 52.430 52.037 0.067 0.000 0.780 151 A CB -0.094 18.933 19.000 0.046 0.000 1.044 151 A HN 1.084 nan 8.150 nan 0.000 0.498 152 T N -0.318 114.193 114.554 -0.072 0.000 2.971 152 T HA 0.162 4.505 4.350 -0.010 0.000 0.252 152 T C 0.550 175.234 174.700 -0.026 0.000 1.022 152 T CA 0.182 62.295 62.100 0.023 0.000 0.980 152 T CB -0.239 68.635 68.868 0.011 0.000 1.044 152 T HN 0.713 nan 8.240 nan 0.000 0.501 153 E N 4.177 124.310 120.200 -0.112 0.000 2.480 153 E HA 0.097 4.441 4.350 -0.010 0.000 0.258 153 E C -2.181 174.401 176.600 -0.030 0.000 0.984 153 E CA -1.674 54.677 56.400 -0.082 0.000 0.930 153 E CB 0.654 30.281 29.700 -0.122 0.000 0.936 153 E HN 0.271 nan 8.360 nan 0.000 0.466 154 P HA 0.237 nan 4.420 nan 0.000 0.274 154 P C -0.399 176.888 177.300 -0.021 0.000 1.237 154 P CA -0.038 63.054 63.100 -0.014 0.000 0.793 154 P CB 0.998 32.693 31.700 -0.009 0.000 0.977 155 G N 0.462 109.240 108.800 -0.038 0.000 3.014 155 G HA2 -0.073 3.881 3.960 -0.010 0.000 0.683 155 G HA3 -0.073 3.881 3.960 -0.010 0.000 0.683 155 G C -0.045 174.842 174.900 -0.023 0.000 1.271 155 G CA -0.762 44.321 45.100 -0.029 0.000 0.843 155 G HN 0.395 nan 8.290 nan 0.000 0.612 156 L N 1.420 122.628 121.223 -0.025 0.000 2.591 156 L HA 0.277 4.610 4.340 -0.010 0.000 0.228 156 L C 1.956 178.924 176.870 0.164 0.000 1.133 156 L CA 0.477 55.334 54.840 0.028 0.000 0.880 156 L CB -0.097 41.937 42.059 -0.041 0.000 1.033 156 L HN 0.754 nan 8.230 nan 0.000 0.450 157 G N 0.533 109.380 108.800 0.079 0.000 2.380 157 G HA2 0.254 4.207 3.960 -0.010 0.000 0.242 157 G HA3 0.254 4.207 3.960 -0.010 0.000 0.242 157 G C -0.075 174.799 174.900 -0.043 0.000 1.298 157 G CA -0.286 44.824 45.100 0.016 0.000 0.878 157 G HN -0.058 nan 8.290 nan 0.000 0.542 158 V N 5.395 125.176 119.914 -0.221 0.000 2.370 158 V HA 0.436 4.550 4.120 -0.010 0.000 0.257 158 V C 0.487 176.468 176.094 -0.188 0.000 1.064 158 V CA -0.133 61.908 62.300 -0.431 0.000 0.975 158 V CB -0.732 30.764 31.823 -0.546 0.000 1.067 158 V HN 0.980 nan 8.190 nan 0.000 0.485 159 R N 4.889 125.329 120.500 -0.101 0.000 2.712 159 R HA 0.510 4.844 4.340 -0.010 0.000 0.272 159 R C -3.600 172.713 176.300 0.021 0.000 1.032 159 R CA -1.901 54.180 56.100 -0.032 0.000 0.874 159 R CB 0.640 30.928 30.300 -0.019 0.000 1.256 159 R HN 0.286 nan 8.270 nan 0.000 0.468 160 P HA 0.245 nan 4.420 nan 0.000 0.268 160 P C -0.394 176.953 177.300 0.078 0.000 1.204 160 P CA -0.043 63.114 63.100 0.095 0.000 0.768 160 P CB 0.562 32.320 31.700 0.097 0.000 0.842 161 A N 2.625 125.470 122.820 0.041 0.000 2.429 161 A HA 0.303 4.616 4.320 -0.010 0.000 0.242 161 A C 1.182 178.704 177.584 -0.104 0.000 1.088 161 A CA 0.637 52.566 52.037 -0.179 0.000 0.784 161 A CB -0.351 18.297 19.000 -0.587 0.000 1.038 161 A HN 0.653 nan 8.150 nan 0.000 0.501 162 T N -1.934 112.561 114.554 -0.098 0.000 3.084 162 T HA 0.353 4.696 4.350 -0.010 0.000 0.270 162 T C 0.151 174.917 174.700 0.110 0.000 1.008 162 T CA 0.057 62.218 62.100 0.101 0.000 0.900 162 T CB -0.166 68.748 68.868 0.077 0.000 1.084 162 T HN 0.640 nan 8.240 nan 0.000 0.538 163 Q N 0.398 120.085 119.800 -0.189 0.000 2.304 163 Q HA 0.634 4.968 4.340 -0.010 0.000 0.270 163 Q C -1.844 173.888 176.000 -0.446 0.000 1.035 163 Q CA -0.837 54.886 55.803 -0.132 0.000 0.781 163 Q CB 2.274 30.950 28.738 -0.103 0.000 1.261 163 Q HN 0.424 nan 8.270 nan 0.000 0.444 164 Y N -0.229 120.050 120.300 -0.037 0.000 2.638 164 Y HA 0.625 5.168 4.550 -0.011 0.000 0.339 164 Y C -0.498 175.305 175.900 -0.162 0.000 1.084 164 Y CA -1.078 56.954 58.100 -0.115 0.000 1.068 164 Y CB 2.130 40.508 38.460 -0.138 0.000 1.294 164 Y HN 0.416 nan 8.280 nan 0.000 0.480 165 R N 0.807 121.203 120.500 -0.174 0.000 2.686 165 R HA 0.453 4.787 4.340 -0.010 0.000 0.286 165 R C -2.143 174.005 176.300 -0.254 0.000 0.969 165 R CA -0.859 55.081 56.100 -0.268 0.000 0.898 165 R CB 1.559 31.518 30.300 -0.568 0.000 1.183 165 R HN 0.796 nan 8.270 nan 0.000 0.456 166 Y N 4.948 125.200 120.300 -0.079 0.000 2.341 166 Y HA 0.521 5.066 4.550 -0.010 0.000 0.337 166 Y C -1.485 174.216 175.900 -0.332 0.000 1.014 166 Y CA -0.574 57.383 58.100 -0.239 0.000 1.111 166 Y CB 0.986 39.271 38.460 -0.291 0.000 1.194 166 Y HN 0.431 nan 8.280 nan 0.000 0.462 167 L N 6.803 127.360 121.223 -1.110 0.000 2.354 167 L HA 0.546 4.880 4.340 -0.010 0.000 0.269 167 L C -1.529 174.671 176.870 -1.117 0.000 1.005 167 L CA -1.323 52.917 54.840 -1.000 0.000 0.819 167 L CB 2.154 43.719 42.059 -0.823 0.000 1.311 167 L HN 0.622 nan 8.230 nan 0.000 0.423 168 L N 4.411 125.281 121.223 -0.588 0.000 2.372 168 L HA 0.667 5.001 4.340 -0.010 0.000 0.274 168 L C -0.661 176.189 176.870 -0.034 0.000 0.988 168 L CA -0.170 54.496 54.840 -0.290 0.000 0.833 168 L CB 1.410 43.317 42.059 -0.254 0.000 1.236 168 L HN 0.490 nan 8.230 nan 0.000 0.410 169 I N 1.949 122.588 120.570 0.115 0.000 3.002 169 I HA 1.035 5.199 4.170 -0.010 0.000 0.310 169 I C -0.859 175.317 176.117 0.099 0.000 1.087 169 I CA -0.869 60.535 61.300 0.173 0.000 1.017 169 I CB 2.238 40.441 38.000 0.338 0.000 1.226 169 I HN 0.710 nan 8.210 nan 0.000 0.443 170 A N 2.404 125.261 122.820 0.061 0.000 2.435 170 A HA 0.801 5.114 4.320 -0.010 0.000 0.304 170 A C -0.925 176.657 177.584 -0.004 0.000 1.064 170 A CA -0.596 51.449 52.037 0.014 0.000 0.727 170 A CB 1.865 20.842 19.000 -0.039 0.000 1.284 170 A HN 0.766 nan 8.150 nan 0.000 0.415 171 S N 1.784 117.526 115.700 0.071 0.000 2.677 171 S HA 0.710 5.174 4.470 -0.010 0.000 0.283 171 S C -3.118 171.529 174.600 0.078 0.000 1.159 171 S CA -1.212 57.032 58.200 0.073 0.000 1.001 171 S CB 1.434 64.714 63.200 0.133 0.000 1.032 171 S HN 0.405 nan 8.310 nan 0.000 0.487 172 P HA 0.435 nan 4.420 nan 0.000 0.269 172 P C -1.121 176.154 177.300 -0.042 0.000 1.209 172 P CA -0.062 63.070 63.100 0.054 0.000 0.776 172 P CB 0.722 32.490 31.700 0.113 0.000 0.876 173 A N 1.591 124.373 122.820 -0.064 0.000 2.594 173 A HA 0.733 5.047 4.320 -0.010 0.000 0.291 173 A C 0.625 178.083 177.584 -0.210 0.000 1.105 173 A CA -0.165 51.801 52.037 -0.119 0.000 0.694 173 A CB 1.043 19.999 19.000 -0.072 0.000 1.291 173 A HN 0.736 nan 8.150 nan 0.000 0.410 174 G N -1.377 107.239 108.800 -0.307 0.000 2.175 174 G HA2 0.236 4.189 3.960 -0.010 0.000 0.244 174 G HA3 0.236 4.189 3.960 -0.010 0.000 0.244 174 G C 0.667 175.312 174.900 -0.425 0.000 0.982 174 G CA 0.535 45.144 45.100 -0.819 0.000 0.641 174 G HN 2.270 nan 8.290 nan 0.000 0.527 175 A N -0.622 122.130 122.820 -0.113 0.000 2.407 175 A HA 0.651 4.965 4.320 -0.010 0.000 0.248 175 A C 0.841 178.549 177.584 0.206 0.000 1.082 175 A CA 0.709 52.733 52.037 -0.023 0.000 0.785 175 A CB -0.033 18.979 19.000 0.021 0.000 1.020 175 A HN 1.498 nan 8.150 nan 0.000 0.489 176 Y N -0.334 120.020 120.300 0.089 0.000 3.168 176 Y HA -0.236 4.310 4.550 -0.008 0.000 0.207 176 Y C 0.521 176.542 175.900 0.202 0.000 1.280 176 Y CA 0.792 58.956 58.100 0.108 0.000 1.235 176 Y CB -2.280 36.215 38.460 0.059 0.000 1.370 176 Y HN 0.679 nan 8.280 nan 0.000 0.537 177 F N 0.196 120.170 119.950 0.040 0.000 2.270 177 F HA 0.014 4.535 4.527 -0.011 0.000 0.295 177 F C 1.594 177.410 175.800 0.027 0.000 1.087 177 F CA 1.756 59.773 58.000 0.028 0.000 1.365 177 F CB -0.000 39.003 39.000 0.005 0.000 1.056 177 F HN 0.169 nan 8.300 nan 0.000 0.506 178 K N -0.926 119.570 120.400 0.161 0.000 3.434 178 K HA -0.178 4.136 4.320 -0.010 0.000 0.303 178 K C 0.992 177.633 176.600 0.069 0.000 1.351 178 K CA 0.297 56.630 56.287 0.075 0.000 0.900 178 K CB -2.077 30.438 32.500 0.024 0.000 1.385 178 K HN 0.502 nan 8.250 nan 0.000 0.477 179 G N -0.806 108.072 108.800 0.130 0.000 2.179 179 G HA2 -0.210 3.744 3.960 -0.010 0.000 0.260 179 G HA3 -0.210 3.744 3.960 -0.010 0.000 0.260 179 G C 0.803 175.780 174.900 0.128 0.000 0.977 179 G CA 1.037 46.206 45.100 0.115 0.000 0.641 179 G HN 1.421 nan 8.290 nan 0.000 0.533 180 G N -0.457 108.401 108.800 0.097 0.000 2.162 180 G HA2 -0.203 3.751 3.960 -0.010 0.000 0.260 180 G HA3 -0.203 3.751 3.960 -0.010 0.000 0.260 180 G C 1.027 175.900 174.900 -0.045 0.000 0.976 180 G CA 1.136 46.228 45.100 -0.013 0.000 0.655 180 G HN 2.045 nan 8.290 nan 0.000 0.533 181 I N -2.073 118.483 120.570 -0.024 0.000 4.018 181 I HA 0.739 4.903 4.170 -0.010 0.000 0.337 181 I C 1.149 177.252 176.117 -0.023 0.000 1.327 181 I CA 0.101 61.388 61.300 -0.021 0.000 1.100 181 I CB 0.476 38.473 38.000 -0.006 0.000 1.025 181 I HN 0.326 nan 8.210 nan 0.000 0.396 182 A N 3.026 125.823 122.820 -0.039 0.000 2.404 182 A HA 0.568 4.882 4.320 -0.010 0.000 0.273 182 A C -2.337 175.233 177.584 -0.025 0.000 1.144 182 A CA -1.091 50.929 52.037 -0.028 0.000 0.806 182 A CB -0.561 18.418 19.000 -0.036 0.000 1.080 182 A HN 0.138 nan 8.150 nan 0.000 0.509 183 P HA 0.309 nan 4.420 nan 0.000 0.272 183 P C -0.211 177.091 177.300 0.004 0.000 1.223 183 P CA -0.153 62.952 63.100 0.009 0.000 0.784 183 P CB 0.847 32.559 31.700 0.021 0.000 0.923 184 V N -0.868 119.055 119.914 0.014 0.000 2.881 184 V HA 0.806 4.920 4.120 -0.010 0.000 0.316 184 V C -0.167 175.937 176.094 0.017 0.000 1.070 184 V CA -0.905 61.402 62.300 0.012 0.000 0.976 184 V CB 1.694 33.526 31.823 0.016 0.000 1.038 184 V HN 0.607 nan 8.190 nan 0.000 0.446 185 S N 1.707 117.414 115.700 0.010 0.000 2.565 185 S HA 0.857 5.320 4.470 -0.010 0.000 0.290 185 S C -0.321 174.293 174.600 0.023 0.000 1.150 185 S CA -0.183 58.017 58.200 0.001 0.000 1.058 185 S CB 1.335 64.531 63.200 -0.007 0.000 1.032 185 S HN 2.156 nan 8.310 nan 0.000 0.510 186 V N 0.095 120.014 119.914 0.009 0.000 2.735 186 V HA 0.685 4.799 4.120 -0.010 0.000 0.310 186 V C -0.852 175.276 176.094 0.056 0.000 1.061 186 V CA -0.995 61.333 62.300 0.047 0.000 0.913 186 V CB 1.596 33.465 31.823 0.075 0.000 1.005 186 V HN 1.087 nan 8.190 nan 0.000 0.428 187 W N 4.942 126.177 121.300 -0.108 0.000 2.391 187 W HA 0.670 5.326 4.660 -0.007 0.000 0.311 187 W C -1.410 175.016 176.519 -0.155 0.000 1.087 187 W CA -0.819 56.450 57.345 -0.125 0.000 1.209 187 W CB 1.905 31.301 29.460 -0.107 0.000 1.273 187 W HN 0.607 nan 8.180 nan 0.000 0.482 188 V N 5.951 125.458 119.914 -0.677 0.000 2.405 188 V HA -0.032 4.082 4.120 -0.010 0.000 0.264 188 V C 0.794 176.375 176.094 -0.855 0.000 1.048 188 V CA 0.063 61.997 62.300 -0.609 0.000 0.966 188 V CB 0.745 32.282 31.823 -0.476 0.000 1.015 188 V HN 0.558 nan 8.190 nan 0.000 0.477 189 S N 3.947 119.293 115.700 -0.591 0.000 2.465 189 S HA 0.119 4.583 4.470 -0.010 0.000 0.280 189 S C 1.322 175.792 174.600 -0.217 0.000 1.232 189 S CA 0.095 58.058 58.200 -0.395 0.000 1.066 189 S CB 0.491 63.336 63.200 -0.593 0.000 0.929 189 S HN 1.022 nan 8.310 nan 0.000 0.494 190 T N 1.377 115.831 114.554 -0.167 0.000 2.990 190 T HA 0.237 4.581 4.350 -0.010 0.000 0.249 190 T C 1.254 175.916 174.700 -0.063 0.000 1.039 190 T CA 0.091 62.138 62.100 -0.088 0.000 1.036 190 T CB -0.120 68.691 68.868 -0.095 0.000 0.994 190 T HN 0.645 nan 8.240 nan 0.000 0.489 191 E N -0.519 119.612 120.200 -0.114 0.000 2.340 191 E HA 0.131 4.474 4.350 -0.010 0.000 0.194 191 E C -0.736 175.650 176.600 -0.356 0.000 0.996 191 E CA 0.061 56.287 56.400 -0.291 0.000 0.869 191 E CB 0.391 29.801 29.700 -0.484 0.000 0.835 191 E HN 0.552 nan 8.360 nan 0.000 0.493 192 Y N -0.581 119.825 120.300 0.177 0.000 2.468 192 Y HA 0.462 5.006 4.550 -0.010 0.000 0.342 192 Y C -0.333 175.836 175.900 0.449 0.000 1.021 192 Y CA -1.007 57.274 58.100 0.302 0.000 1.079 192 Y CB 1.967 40.664 38.460 0.396 0.000 1.226 192 Y HN -0.331 nan 8.280 nan 0.000 0.460 193 V N 3.262 123.512 119.914 0.561 0.000 2.588 193 V HA 0.407 4.521 4.120 -0.010 0.000 0.304 193 V C 0.528 176.715 176.094 0.154 0.000 1.042 193 V CA -0.896 61.641 62.300 0.395 0.000 0.877 193 V CB 1.860 33.819 31.823 0.227 0.000 0.996 193 V HN 0.877 nan 8.190 nan 0.000 0.425 194 R N 2.757 123.182 120.500 -0.126 0.000 2.112 194 R HA 0.524 4.858 4.340 -0.010 0.000 0.216 194 R C 0.511 176.650 176.300 -0.269 0.000 1.080 194 R CA 1.222 56.990 56.100 -0.553 0.000 0.996 194 R CB 0.424 29.998 30.300 -1.210 0.000 0.902 194 R HN 0.864 nan 8.270 nan 0.000 0.449 195 A N -0.886 121.856 122.820 -0.131 0.000 2.586 195 A HA 0.533 4.846 4.320 -0.010 0.000 0.290 195 A C -1.421 176.164 177.584 0.002 0.000 1.086 195 A CA -0.516 51.488 52.037 -0.055 0.000 0.665 195 A CB 0.938 19.891 19.000 -0.077 0.000 1.279 195 A HN 0.414 nan 8.150 nan 0.000 0.423 196 C N -1.979 117.332 119.300 0.018 0.000 3.173 196 C HA 0.884 5.338 4.460 -0.010 0.000 0.310 196 C C -3.093 171.909 174.990 0.021 0.000 1.306 196 C CA -2.104 56.932 59.018 0.030 0.000 1.426 196 C CB 0.895 28.659 27.740 0.040 0.000 1.800 196 C HN 0.644 nan 8.230 nan 0.000 0.470 197 P HA 0.328 nan 4.420 nan 0.000 0.264 197 P C 1.086 178.391 177.300 0.008 0.000 1.183 197 P CA 2.571 65.677 63.100 0.010 0.000 0.763 197 P CB 0.200 31.905 31.700 0.009 0.000 0.807 198 G N 1.524 110.324 108.800 0.001 0.000 2.199 198 G HA2 -0.177 3.777 3.960 -0.010 0.000 0.254 198 G HA3 -0.177 3.777 3.960 -0.010 0.000 0.254 198 G C 0.654 175.552 174.900 -0.003 0.000 0.982 198 G CA 0.040 45.139 45.100 -0.002 0.000 0.632 198 G HN 0.878 nan 8.290 nan 0.000 0.529 199 G N -0.861 107.941 108.800 0.003 0.000 2.773 199 G HA2 0.566 4.520 3.960 -0.010 0.000 0.186 199 G HA3 0.566 4.520 3.960 -0.010 0.000 0.186 199 G C 1.050 175.950 174.900 0.001 0.000 1.411 199 G CA 1.225 46.330 45.100 0.008 0.000 1.054 199 G HN 1.169 nan 8.290 nan 0.000 0.579 200 T N -3.255 111.317 114.554 0.030 0.000 3.129 200 T HA 0.305 4.648 4.350 -0.010 0.000 0.267 200 T C 1.803 176.557 174.700 0.090 0.000 1.018 200 T CA 0.819 62.946 62.100 0.044 0.000 0.903 200 T CB 0.763 69.672 68.868 0.069 0.000 1.067 200 T HN 0.580 nan 8.240 nan 0.000 0.549 201 G N 1.162 109.983 108.800 0.036 0.000 2.534 201 G HA2 0.215 4.168 3.960 -0.010 0.000 0.217 201 G HA3 0.215 4.168 3.960 -0.010 0.000 0.217 201 G C 1.421 176.319 174.900 -0.003 0.000 1.128 201 G CA 0.376 45.474 45.100 -0.003 0.000 0.784 201 G HN 0.683 nan 8.290 nan 0.000 0.542 202 A N -0.377 122.446 122.820 0.006 0.000 2.275 202 A HA 0.744 5.058 4.320 -0.010 0.000 0.212 202 A C 1.278 178.868 177.584 0.010 0.000 1.201 202 A CA 0.781 52.819 52.037 0.000 0.000 0.843 202 A CB -0.015 18.979 19.000 -0.009 0.000 0.873 202 A HN 0.595 nan 8.150 nan 0.000 0.492 203 A N -0.093 122.751 122.820 0.040 0.000 2.312 203 A HA 0.594 4.908 4.320 -0.010 0.000 0.328 203 A C 0.092 177.749 177.584 0.122 0.000 1.158 203 A CA -0.608 51.469 52.037 0.067 0.000 0.821 203 A CB 0.460 19.504 19.000 0.074 0.000 1.170 203 A HN 0.213 nan 8.150 nan 0.000 0.490 204 K N 2.080 122.523 120.400 0.072 0.000 2.150 204 K HA 0.363 4.676 4.320 -0.010 0.000 0.261 204 K C -1.324 175.383 176.600 0.179 0.000 1.127 204 K CA 0.087 56.378 56.287 0.005 0.000 0.989 204 K CB -0.192 32.138 32.500 -0.284 0.000 1.475 204 K HN 0.565 nan 8.250 nan 0.000 0.391 205 F N 1.807 121.924 119.950 0.278 0.000 2.529 205 F HA 0.407 4.928 4.527 -0.009 0.000 0.320 205 F C 0.981 177.103 175.800 0.537 0.000 1.118 205 F CA -0.752 57.460 58.000 0.354 0.000 0.915 205 F CB 1.603 40.720 39.000 0.195 0.000 1.161 205 F HN 0.410 nan 8.300 nan 0.000 0.445 206 G N 3.247 112.071 108.800 0.040 0.000 2.469 206 G HA2 -0.260 3.694 3.960 -0.010 0.000 0.220 206 G HA3 -0.260 3.694 3.960 -0.010 0.000 0.220 206 G C 1.517 176.150 174.900 -0.445 0.000 1.136 206 G CA 0.906 45.950 45.100 -0.094 0.000 0.759 206 G HN 1.017 nan 8.290 nan 0.000 0.562 207 G N 1.013 108.935 108.800 -1.463 0.000 2.450 207 G HA2 -0.271 3.683 3.960 -0.010 0.000 0.220 207 G HA3 -0.271 3.683 3.960 -0.010 0.000 0.220 207 G C 1.716 176.329 174.900 -0.478 0.000 1.130 207 G CA 1.144 45.661 45.100 -0.971 0.000 0.760 207 G HN 0.441 nan 8.290 nan 0.000 0.557 208 N N 0.116 118.533 118.700 -0.471 0.000 2.166 208 N HA -0.094 4.639 4.740 -0.010 0.000 0.186 208 N C 1.796 177.037 175.510 -0.448 0.000 1.019 208 N CA 1.105 53.942 53.050 -0.356 0.000 0.856 208 N CB -0.451 37.793 38.487 -0.406 0.000 0.993 208 N HN 0.515 nan 8.380 nan 0.000 0.426 209 Y N 1.115 121.309 120.300 -0.177 0.000 2.243 209 Y HA 0.108 4.651 4.550 -0.011 0.000 0.293 209 Y C 2.489 178.314 175.900 -0.124 0.000 1.124 209 Y CA 0.741 58.773 58.100 -0.114 0.000 1.159 209 Y CB -0.595 37.834 38.460 -0.051 0.000 1.008 209 Y HN -0.001 nan 8.280 nan 0.000 0.527 210 A N 0.707 123.519 122.820 -0.014 0.000 1.892 210 A HA -0.262 4.051 4.320 -0.010 0.000 0.218 210 A C 2.431 179.977 177.584 -0.064 0.000 1.188 210 A CA 2.262 54.268 52.037 -0.051 0.000 0.631 210 A CB -1.378 17.576 19.000 -0.075 0.000 0.822 210 A HN 0.428 nan 8.150 nan 0.000 0.447 211 A N -1.075 121.683 122.820 -0.103 0.000 2.076 211 A HA -0.031 4.283 4.320 -0.010 0.000 0.220 211 A C 2.223 179.738 177.584 -0.116 0.000 1.160 211 A CA 1.996 53.969 52.037 -0.106 0.000 0.653 211 A CB -0.533 18.388 19.000 -0.131 0.000 0.801 211 A HN 0.460 nan 8.150 nan 0.000 0.455 212 S N -0.712 114.914 115.700 -0.123 0.000 2.517 212 S HA 0.196 4.660 4.470 -0.010 0.000 0.214 212 S C 1.527 176.228 174.600 0.168 0.000 0.991 212 S CA 0.060 58.279 58.200 0.032 0.000 0.906 212 S CB -0.177 62.980 63.200 -0.073 0.000 0.789 212 S HN 0.528 nan 8.310 nan 0.000 0.513 213 L N 0.681 121.928 121.223 0.040 0.000 2.042 213 L HA -0.126 4.207 4.340 -0.010 0.000 0.210 213 L C 2.287 179.146 176.870 -0.019 0.000 1.076 213 L CA 0.914 55.768 54.840 0.023 0.000 0.749 213 L CB -0.522 41.531 42.059 -0.011 0.000 0.893 213 L HN 0.304 nan 8.230 nan 0.000 0.432 214 L N 0.183 121.336 121.223 -0.116 0.000 2.046 214 L HA -0.147 4.186 4.340 -0.010 0.000 0.208 214 L C 2.664 179.426 176.870 -0.180 0.000 1.077 214 L CA 2.032 56.742 54.840 -0.215 0.000 0.747 214 L CB -0.836 40.962 42.059 -0.435 0.000 0.896 214 L HN 0.169 nan 8.230 nan 0.000 0.432 215 A N -1.627 121.110 122.820 -0.138 0.000 1.969 215 A HA -0.252 4.062 4.320 -0.010 0.000 0.218 215 A C 2.270 179.887 177.584 0.054 0.000 1.169 215 A CA 1.534 53.628 52.037 0.095 0.000 0.635 215 A CB -0.582 18.540 19.000 0.203 0.000 0.810 215 A HN 0.598 nan 8.150 nan 0.000 0.445 216 Q N -0.642 119.204 119.800 0.078 0.000 2.170 216 Q HA -0.141 4.193 4.340 -0.010 0.000 0.203 216 Q C 2.143 178.118 176.000 -0.040 0.000 0.976 216 Q CA 1.311 57.145 55.803 0.052 0.000 0.858 216 Q CB -0.242 28.554 28.738 0.096 0.000 0.907 216 Q HN 0.661 nan 8.270 nan 0.000 0.433 217 A N 0.505 123.290 122.820 -0.059 0.000 1.898 217 A HA -0.171 4.143 4.320 -0.010 0.000 0.214 217 A C 1.801 179.282 177.584 -0.172 0.000 1.183 217 A CA 1.270 53.252 52.037 -0.092 0.000 0.622 217 A CB -0.473 18.488 19.000 -0.065 0.000 0.824 217 A HN 0.487 nan 8.150 nan 0.000 0.444 218 E N -0.111 119.966 120.200 -0.204 0.000 2.153 218 E HA -0.134 4.210 4.350 -0.010 0.000 0.194 218 E C 2.087 178.202 176.600 -0.809 0.000 0.988 218 E CA 0.873 57.031 56.400 -0.404 0.000 0.811 218 E CB -0.195 29.347 29.700 -0.263 0.000 0.746 218 E HN 0.578 nan 8.360 nan 0.000 0.466 219 A N 1.135 123.548 122.820 -0.677 0.000 1.858 219 A HA -0.125 4.189 4.320 -0.010 0.000 0.216 219 A C 2.399 179.779 177.584 -0.341 0.000 1.190 219 A CA 1.779 53.467 52.037 -0.583 0.000 0.617 219 A CB -0.844 18.047 19.000 -0.182 0.000 0.827 219 A HN 0.387 nan 8.150 nan 0.000 0.443 220 A N -0.169 122.517 122.820 -0.224 0.000 1.908 220 A HA -0.201 4.113 4.320 -0.010 0.000 0.218 220 A C 1.869 179.353 177.584 -0.168 0.000 1.181 220 A CA 1.749 53.696 52.037 -0.149 0.000 0.627 220 A CB -0.642 18.296 19.000 -0.102 0.000 0.818 220 A HN 0.640 nan 8.150 nan 0.000 0.445 221 E N -0.019 120.053 120.200 -0.214 0.000 2.267 221 E HA -0.128 4.215 4.350 -0.010 0.000 0.197 221 E C 0.902 177.377 176.600 -0.208 0.000 0.998 221 E CA 0.958 57.242 56.400 -0.192 0.000 0.830 221 E CB -0.161 29.420 29.700 -0.197 0.000 0.751 221 E HN 0.616 nan 8.360 nan 0.000 0.491 222 N N -0.315 118.208 118.700 -0.296 0.000 2.270 222 N HA 0.022 4.756 4.740 -0.010 0.000 0.198 222 N C 0.609 176.054 175.510 -0.108 0.000 1.117 222 N CA 0.587 53.505 53.050 -0.219 0.000 0.845 222 N CB 1.279 39.562 38.487 -0.341 0.000 0.980 222 N HN 0.191 nan 8.380 nan 0.000 0.486 223 G N 1.111 109.847 108.800 -0.107 0.000 2.160 223 G HA2 -0.278 3.676 3.960 -0.010 0.000 0.251 223 G HA3 -0.278 3.676 3.960 -0.010 0.000 0.251 223 G C 0.134 175.010 174.900 -0.040 0.000 1.008 223 G CA -0.053 45.010 45.100 -0.061 0.000 0.724 223 G HN 0.372 nan 8.290 nan 0.000 0.514 224 C N 0.475 119.746 119.300 -0.048 0.000 2.365 224 C HA 0.519 4.973 4.460 -0.010 0.000 0.351 224 C C 1.547 176.535 174.990 -0.004 0.000 1.240 224 C CA -0.342 58.676 59.018 0.001 0.000 2.062 224 C CB 1.255 29.040 27.740 0.075 0.000 2.387 224 C HN 0.486 nan 8.230 nan 0.000 0.537 225 D N 0.233 120.642 120.400 0.014 0.000 2.183 225 D HA 0.002 4.636 4.640 -0.010 0.000 0.205 225 D C 0.641 176.963 176.300 0.036 0.000 0.962 225 D CA 1.229 55.237 54.000 0.014 0.000 0.849 225 D CB 0.330 41.136 40.800 0.010 0.000 0.978 225 D HN 0.686 nan 8.370 nan 0.000 0.488 226 Q N -0.127 119.710 119.800 0.062 0.000 2.553 226 Q HA 0.535 4.869 4.340 -0.010 0.000 0.293 226 Q C -1.082 174.983 176.000 0.108 0.000 1.038 226 Q CA -0.794 55.063 55.803 0.090 0.000 0.777 226 Q CB 3.055 31.851 28.738 0.097 0.000 1.487 226 Q HN -0.189 nan 8.270 nan 0.000 0.426 227 V N 0.939 120.915 119.914 0.104 0.000 2.513 227 V HA 0.405 4.518 4.120 -0.010 0.000 0.299 227 V C -0.545 175.503 176.094 -0.077 0.000 1.035 227 V CA -0.778 61.513 62.300 -0.014 0.000 0.889 227 V CB 1.800 33.529 31.823 -0.157 0.000 0.988 227 V HN 0.534 nan 8.190 nan 0.000 0.440 228 V N 5.142 124.972 119.914 -0.141 0.000 2.427 228 V HA 0.559 4.673 4.120 -0.010 0.000 0.286 228 V C -1.148 174.813 176.094 -0.220 0.000 1.034 228 V CA -0.481 61.799 62.300 -0.032 0.000 0.893 228 V CB 1.416 33.341 31.823 0.170 0.000 0.982 228 V HN 0.893 nan 8.190 nan 0.000 0.452 229 W N 5.816 127.176 121.300 0.100 0.000 2.438 229 W HA 0.656 5.309 4.660 -0.012 0.000 0.324 229 W C -0.499 176.066 176.519 0.077 0.000 1.119 229 W CA -0.610 56.785 57.345 0.083 0.000 1.221 229 W CB 1.298 30.801 29.460 0.071 0.000 1.253 229 W HN 0.299 nan 8.180 nan 0.000 0.555 230 L N 3.255 124.650 121.223 0.288 0.000 2.322 230 L HA 0.268 4.602 4.340 -0.010 0.000 0.269 230 L C 0.420 177.412 176.870 0.204 0.000 1.012 230 L CA -1.138 53.814 54.840 0.188 0.000 0.815 230 L CB 0.702 42.813 42.059 0.087 0.000 1.295 230 L HN 0.474 nan 8.230 nan 0.000 0.438 231 D N 0.893 121.400 120.400 0.178 0.000 2.423 231 D HA 0.016 4.650 4.640 -0.010 0.000 0.238 231 D C 0.599 176.982 176.300 0.138 0.000 1.142 231 D CA 0.265 54.363 54.000 0.163 0.000 0.884 231 D CB 1.405 42.324 40.800 0.199 0.000 1.199 231 D HN 0.584 nan 8.370 nan 0.000 0.438 232 A N 2.818 125.707 122.820 0.115 0.000 1.969 232 A HA -0.047 4.266 4.320 -0.010 0.000 0.218 232 A C 2.274 179.909 177.584 0.085 0.000 1.169 232 A CA 1.092 53.189 52.037 0.100 0.000 0.635 232 A CB -0.400 18.648 19.000 0.080 0.000 0.810 232 A HN 0.492 nan 8.150 nan 0.000 0.445 233 V N -0.330 119.635 119.914 0.085 0.000 2.379 233 V HA -0.125 3.988 4.120 -0.010 0.000 0.243 233 V C 2.021 178.162 176.094 0.078 0.000 1.035 233 V CA 2.015 64.359 62.300 0.073 0.000 1.035 233 V CB -0.555 31.308 31.823 0.066 0.000 0.673 233 V HN 0.626 nan 8.190 nan 0.000 0.457 234 E N -1.057 119.206 120.200 0.105 0.000 2.489 234 E HA 0.172 4.516 4.350 -0.010 0.000 0.204 234 E C -0.028 176.597 176.600 0.042 0.000 1.006 234 E CA -0.316 56.135 56.400 0.085 0.000 0.936 234 E CB 0.476 30.260 29.700 0.140 0.000 1.002 234 E HN 0.185 nan 8.360 nan 0.000 0.488 235 R N 0.645 121.181 120.500 0.061 0.000 3.422 235 R HA -0.224 4.110 4.340 -0.010 0.000 0.267 235 R C 0.874 177.165 176.300 -0.015 0.000 1.074 235 R CA 1.353 57.477 56.100 0.040 0.000 0.718 235 R CB -2.171 28.148 30.300 0.031 0.000 1.157 235 R HN 0.549 nan 8.270 nan 0.000 0.440 236 R N -2.770 117.695 120.500 -0.059 0.000 2.871 236 R HA 0.091 4.425 4.340 -0.010 0.000 0.176 236 R C 0.015 176.180 176.300 -0.226 0.000 0.830 236 R CA -0.345 55.630 56.100 -0.207 0.000 1.160 236 R CB 0.135 30.207 30.300 -0.379 0.000 1.614 236 R HN 0.015 nan 8.270 nan 0.000 0.596 237 Y N 2.874 123.186 120.300 0.021 0.000 2.442 237 Y HA 0.201 4.745 4.550 -0.011 0.000 0.330 237 Y C 0.859 176.790 175.900 0.052 0.000 1.129 237 Y CA -0.790 57.322 58.100 0.021 0.000 1.365 237 Y CB 0.529 38.994 38.460 0.008 0.000 1.233 237 Y HN -0.005 nan 8.280 nan 0.000 0.529 238 I N 3.967 124.660 120.570 0.205 0.000 2.618 238 I HA -0.034 4.130 4.170 -0.010 0.000 0.284 238 I C 0.940 177.156 176.117 0.165 0.000 1.146 238 I CA 0.028 61.445 61.300 0.195 0.000 1.425 238 I CB 0.657 38.787 38.000 0.217 0.000 1.383 238 I HN 0.785 nan 8.210 nan 0.000 0.562 239 E N 5.084 125.388 120.200 0.173 0.000 2.098 239 E HA 0.153 4.497 4.350 -0.010 0.000 0.196 239 E C 0.143 176.808 176.600 0.108 0.000 0.955 239 E CA 0.345 56.826 56.400 0.135 0.000 0.936 239 E CB 0.641 30.442 29.700 0.168 0.000 1.054 239 E HN 0.801 nan 8.360 nan 0.000 0.482 240 E N -0.613 119.689 120.200 0.171 0.000 2.435 240 E HA 0.302 4.645 4.350 -0.010 0.000 0.277 240 E C -0.534 176.229 176.600 0.271 0.000 1.106 240 E CA -0.652 55.836 56.400 0.147 0.000 0.868 240 E CB 0.859 30.619 29.700 0.100 0.000 1.454 240 E HN -0.142 nan 8.360 nan 0.000 0.452 241 M N 0.255 119.995 119.600 0.233 0.000 2.219 241 M HA 0.296 4.770 4.480 -0.010 0.000 0.280 241 M C 1.515 178.049 176.300 0.390 0.000 1.189 241 M CA 0.317 55.805 55.300 0.313 0.000 1.010 241 M CB 0.176 32.897 32.600 0.203 0.000 1.422 241 M HN 0.947 nan 8.290 nan 0.000 0.504 242 G N -0.240 108.830 108.800 0.451 0.000 2.470 242 G HA2 0.006 3.960 3.960 -0.010 0.000 0.220 242 G HA3 0.006 3.960 3.960 -0.010 0.000 0.220 242 G C 0.894 175.954 174.900 0.268 0.000 1.121 242 G CA 0.931 46.266 45.100 0.392 0.000 0.766 242 G HN 0.862 nan 8.290 nan 0.000 0.553 243 G N -0.995 107.960 108.800 0.259 0.000 4.596 243 G HA2 0.507 4.461 3.960 -0.010 0.000 0.276 243 G HA3 0.507 4.461 3.960 -0.010 0.000 0.276 243 G C -0.190 174.837 174.900 0.211 0.000 1.013 243 G CA -0.399 44.864 45.100 0.272 0.000 0.778 243 G HN 0.240 nan 8.290 nan 0.000 0.389 244 M N 0.014 119.723 119.600 0.183 0.000 2.520 244 M HA 0.306 4.779 4.480 -0.010 0.000 0.280 244 M C -1.227 175.154 176.300 0.134 0.000 1.232 244 M CA -0.684 54.711 55.300 0.158 0.000 0.892 244 M CB 2.256 34.946 32.600 0.149 0.000 1.728 244 M HN 0.003 nan 8.290 nan 0.000 0.475 245 N N 0.598 119.376 118.700 0.130 0.000 2.434 245 N HA 0.715 5.448 4.740 -0.010 0.000 0.266 245 N C -1.336 174.199 175.510 0.041 0.000 1.223 245 N CA -0.596 52.502 53.050 0.080 0.000 0.972 245 N CB 1.508 40.050 38.487 0.091 0.000 1.207 245 N HN 0.505 nan 8.380 nan 0.000 0.525 246 I N 0.837 121.335 120.570 -0.119 0.000 2.509 246 I HA 0.456 4.620 4.170 -0.010 0.000 0.293 246 I C -1.539 174.213 176.117 -0.608 0.000 1.020 246 I CA -0.553 60.550 61.300 -0.329 0.000 1.088 246 I CB 0.755 38.514 38.000 -0.403 0.000 1.267 246 I HN 0.351 nan 8.210 nan 0.000 0.430 247 F N 6.338 125.701 119.950 -0.978 0.000 2.522 247 F HA 0.580 5.101 4.527 -0.011 0.000 0.324 247 F C -0.783 174.283 175.800 -1.224 0.000 1.077 247 F CA -0.406 56.964 58.000 -1.051 0.000 0.944 247 F CB 1.813 39.916 39.000 -1.495 0.000 1.175 247 F HN 0.164 nan 8.300 nan 0.000 0.468 248 F N 1.525 121.278 119.950 -0.328 0.000 2.508 248 F HA 0.667 5.188 4.527 -0.010 0.000 0.325 248 F C -0.529 175.211 175.800 -0.100 0.000 1.090 248 F CA -1.239 56.612 58.000 -0.249 0.000 0.945 248 F CB 1.622 40.446 39.000 -0.292 0.000 1.156 248 F HN -0.053 nan 8.300 nan 0.000 0.463 249 V N 4.542 124.530 119.914 0.122 0.000 2.370 249 V HA 0.395 4.509 4.120 -0.010 0.000 0.283 249 V C -0.558 175.603 176.094 0.111 0.000 1.023 249 V CA -0.595 61.767 62.300 0.103 0.000 0.857 249 V CB 1.276 33.151 31.823 0.087 0.000 0.985 249 V HN 0.441 nan 8.190 nan 0.000 0.443 250 L N 4.825 126.104 121.223 0.093 0.000 2.307 250 L HA 0.909 5.243 4.340 -0.010 0.000 0.284 250 L C 0.756 177.676 176.870 0.084 0.000 1.023 250 L CA 0.991 55.880 54.840 0.082 0.000 0.810 250 L CB 1.098 43.193 42.059 0.059 0.000 1.231 250 L HN 0.966 nan 8.230 nan 0.000 0.423 251 G N 2.542 111.390 108.800 0.081 0.000 2.741 251 G HA2 0.075 4.028 3.960 -0.010 0.000 0.222 251 G HA3 0.075 4.028 3.960 -0.010 0.000 0.222 251 G C -0.462 174.494 174.900 0.094 0.000 1.364 251 G CA -0.243 44.907 45.100 0.083 0.000 0.866 251 G HN 1.150 nan 8.290 nan 0.000 0.555 252 S N -1.503 114.256 115.700 0.098 0.000 2.638 252 S HA 0.989 5.452 4.470 -0.010 0.000 0.274 252 S C 1.022 175.694 174.600 0.120 0.000 1.157 252 S CA 0.596 58.862 58.200 0.109 0.000 0.826 252 S CB 1.411 64.663 63.200 0.087 0.000 1.139 252 S HN 3.135 nan 8.310 nan 0.000 0.474 253 G N 0.879 109.759 108.800 0.133 0.000 2.552 253 G HA2 -0.022 3.932 3.960 -0.010 0.000 0.265 253 G HA3 -0.022 3.932 3.960 -0.010 0.000 0.265 253 G C 0.905 175.886 174.900 0.135 0.000 1.234 253 G CA 0.367 45.537 45.100 0.115 0.000 0.944 253 G HN 2.006 nan 8.290 nan 0.000 0.568 254 G N -0.815 108.026 108.800 0.068 0.000 2.509 254 G HA2 0.131 4.085 3.960 -0.010 0.000 0.218 254 G HA3 0.131 4.085 3.960 -0.010 0.000 0.218 254 G C 1.936 176.876 174.900 0.066 0.000 1.124 254 G CA 1.957 47.072 45.100 0.026 0.000 0.776 254 G HN 1.515 nan 8.290 nan 0.000 0.547 255 S N 0.111 115.867 115.700 0.093 0.000 2.496 255 S HA 0.434 4.897 4.470 -0.010 0.000 0.224 255 S C 1.623 176.312 174.600 0.149 0.000 0.996 255 S CA 0.493 58.752 58.200 0.099 0.000 0.927 255 S CB -0.344 62.902 63.200 0.076 0.000 0.774 255 S HN 0.577 nan 8.310 nan 0.000 0.524 256 A N 1.872 124.822 122.820 0.216 0.000 2.567 256 A HA 0.313 4.626 4.320 -0.010 0.000 0.240 256 A C 0.346 178.091 177.584 0.268 0.000 1.053 256 A CA 0.366 52.547 52.037 0.239 0.000 0.755 256 A CB 0.091 19.262 19.000 0.286 0.000 0.978 256 A HN 0.616 nan 8.150 nan 0.000 0.507 257 R N 1.453 122.047 120.500 0.156 0.000 2.740 257 R HA 0.604 4.938 4.340 -0.010 0.000 0.282 257 R C -1.124 175.233 176.300 0.096 0.000 0.969 257 R CA -0.717 55.468 56.100 0.142 0.000 0.918 257 R CB 1.740 32.104 30.300 0.107 0.000 1.175 257 R HN 0.691 nan 8.270 nan 0.000 0.464 258 L N 2.910 124.202 121.223 0.114 0.000 2.295 258 L HA 0.541 4.875 4.340 -0.010 0.000 0.285 258 L C -0.530 176.420 176.870 0.134 0.000 1.035 258 L CA -0.899 54.028 54.840 0.145 0.000 0.806 258 L CB 1.888 44.076 42.059 0.214 0.000 1.214 258 L HN 0.374 nan 8.230 nan 0.000 0.426 259 V N 2.188 122.170 119.914 0.113 0.000 2.656 259 V HA 0.728 4.842 4.120 -0.010 0.000 0.307 259 V C -0.728 175.331 176.094 -0.058 0.000 1.051 259 V CA 0.006 62.324 62.300 0.030 0.000 0.893 259 V CB 2.194 34.011 31.823 -0.011 0.000 0.999 259 V HN 0.802 nan 8.190 nan 0.000 0.426 260 T N 6.214 120.627 114.554 -0.236 0.000 2.909 260 T HA 0.652 4.995 4.350 -0.010 0.000 0.299 260 T C -3.061 171.489 174.700 -0.250 0.000 1.073 260 T CA -1.655 60.161 62.100 -0.474 0.000 0.999 260 T CB 2.175 70.297 68.868 -1.243 0.000 1.098 260 T HN 0.717 nan 8.240 nan 0.000 0.477 261 P HA 0.059 nan 4.420 nan 0.000 0.260 261 P C -0.166 177.062 177.300 -0.120 0.000 1.172 261 P CA 0.200 63.239 63.100 -0.102 0.000 0.760 261 P CB 0.045 31.714 31.700 -0.050 0.000 0.773 262 E N 3.857 123.999 120.200 -0.096 0.000 2.422 262 E HA 0.030 4.373 4.350 -0.010 0.000 0.260 262 E C -0.485 176.075 176.600 -0.067 0.000 1.108 262 E CA -0.574 55.777 56.400 -0.082 0.000 0.943 262 E CB 0.227 29.880 29.700 -0.077 0.000 0.961 262 E HN 0.330 nan 8.360 nan 0.000 0.443 263 L N 3.329 124.520 121.223 -0.053 0.000 2.600 263 L HA -0.038 4.296 4.340 -0.010 0.000 0.278 263 L C 1.389 178.234 176.870 -0.041 0.000 1.139 263 L CA -0.000 54.816 54.840 -0.041 0.000 0.933 263 L CB 0.039 42.080 42.059 -0.030 0.000 1.266 263 L HN 0.747 nan 8.230 nan 0.000 0.471 264 S N 0.966 116.644 115.700 -0.037 0.000 2.496 264 S HA 0.053 4.516 4.470 -0.010 0.000 0.224 264 S C 1.496 176.080 174.600 -0.027 0.000 0.996 264 S CA 0.351 58.528 58.200 -0.038 0.000 0.927 264 S CB 0.326 63.510 63.200 -0.026 0.000 0.774 264 S HN 0.969 nan 8.310 nan 0.000 0.524 265 G N 0.895 109.682 108.800 -0.021 0.000 2.176 265 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.232 265 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.232 265 G C 0.715 175.609 174.900 -0.010 0.000 0.986 265 G CA 0.554 45.644 45.100 -0.016 0.000 0.643 265 G HN 1.496 nan 8.290 nan 0.000 0.522 266 S N -1.233 114.463 115.700 -0.008 0.000 2.847 266 S HA 0.623 5.086 4.470 -0.010 0.000 0.254 266 S C 0.206 174.796 174.600 -0.016 0.000 1.039 266 S CA 0.475 58.671 58.200 -0.007 0.000 1.113 266 S CB 0.200 63.403 63.200 0.005 0.000 1.092 266 S HN 1.651 nan 8.310 nan 0.000 0.620 267 L N -1.083 120.133 121.223 -0.013 0.000 2.323 267 L HA 0.879 5.212 4.340 -0.010 0.000 0.265 267 L C -0.742 176.120 176.870 -0.013 0.000 1.012 267 L CA -1.307 53.524 54.840 -0.014 0.000 0.820 267 L CB 0.816 42.877 42.059 0.003 0.000 1.334 267 L HN 0.013 nan 8.230 nan 0.000 0.427 268 L N 3.403 124.622 121.223 -0.007 0.000 2.367 268 L HA 0.505 4.839 4.340 -0.010 0.000 0.275 268 L C -2.098 174.778 176.870 0.009 0.000 1.129 268 L CA -1.334 53.509 54.840 0.004 0.000 0.839 268 L CB 0.391 42.464 42.059 0.023 0.000 1.133 268 L HN 0.555 nan 8.230 nan 0.000 0.453 269 P HA 0.143 nan 4.420 nan 0.000 0.263 269 P C 0.041 177.351 177.300 0.016 0.000 1.601 269 P CA -0.245 62.857 63.100 0.003 0.000 1.161 269 P CB 0.060 31.755 31.700 -0.010 0.000 1.730 270 G N 2.474 111.300 108.800 0.043 0.000 2.441 270 G HA2 0.109 4.063 3.960 -0.010 0.000 0.243 270 G HA3 0.109 4.063 3.960 -0.010 0.000 0.243 270 G C 1.054 175.988 174.900 0.057 0.000 1.281 270 G CA -0.546 44.594 45.100 0.067 0.000 0.854 270 G HN 0.320 nan 8.290 nan 0.000 0.560 271 I N 1.133 121.730 120.570 0.046 0.000 2.353 271 I HA -0.134 4.029 4.170 -0.010 0.000 0.248 271 I C 2.872 179.014 176.117 0.041 0.000 1.119 271 I CA 1.224 62.527 61.300 0.005 0.000 1.417 271 I CB -0.196 37.792 38.000 -0.020 0.000 1.078 271 I HN 0.509 nan 8.210 nan 0.000 0.421 272 T N 0.568 115.193 114.554 0.118 0.000 2.708 272 T HA -0.238 4.106 4.350 -0.010 0.000 0.266 272 T C 1.974 176.745 174.700 0.118 0.000 1.037 272 T CA 1.408 63.580 62.100 0.120 0.000 1.146 272 T CB -0.369 68.573 68.868 0.124 0.000 0.865 272 T HN 0.331 nan 8.240 nan 0.000 0.435 273 R N 1.171 121.788 120.500 0.194 0.000 2.094 273 R HA -0.187 4.147 4.340 -0.010 0.000 0.239 273 R C 1.925 178.384 176.300 0.263 0.000 1.137 273 R CA 2.134 58.441 56.100 0.345 0.000 0.943 273 R CB -0.423 30.043 30.300 0.277 0.000 0.850 273 R HN 0.264 nan 8.270 nan 0.000 0.433 274 D N -0.110 120.364 120.400 0.124 0.000 2.117 274 D HA -0.087 4.547 4.640 -0.010 0.000 0.197 274 D C 2.012 178.341 176.300 0.049 0.000 0.987 274 D CA 1.504 55.549 54.000 0.076 0.000 0.829 274 D CB -0.159 40.647 40.800 0.011 0.000 0.961 274 D HN 0.234 nan 8.370 nan 0.000 0.460 275 S N 0.392 116.054 115.700 -0.064 0.000 2.368 275 S HA -0.089 4.375 4.470 -0.010 0.000 0.225 275 S C 2.200 176.859 174.600 0.099 0.000 1.030 275 S CA 0.589 58.685 58.200 -0.173 0.000 0.999 275 S CB -0.159 62.818 63.200 -0.372 0.000 0.844 275 S HN 0.270 nan 8.310 nan 0.000 0.459 276 L N 0.801 122.063 121.223 0.065 0.000 2.156 276 L HA 0.006 4.339 4.340 -0.010 0.000 0.208 276 L C 2.155 179.081 176.870 0.094 0.000 1.095 276 L CA 0.643 55.491 54.840 0.013 0.000 0.770 276 L CB -0.536 41.379 42.059 -0.239 0.000 0.914 276 L HN 0.272 nan 8.230 nan 0.000 0.439 277 L N -0.482 120.862 121.223 0.202 0.000 2.012 277 L HA -0.257 4.076 4.340 -0.010 0.000 0.210 277 L C 2.717 179.696 176.870 0.181 0.000 1.073 277 L CA 1.207 56.187 54.840 0.233 0.000 0.748 277 L CB -0.450 41.747 42.059 0.230 0.000 0.891 277 L HN 0.284 nan 8.230 nan 0.000 0.431 278 Q N 0.543 120.447 119.800 0.174 0.000 2.050 278 Q HA -0.189 4.145 4.340 -0.010 0.000 0.202 278 Q C 2.149 178.252 176.000 0.171 0.000 0.980 278 Q CA 1.820 57.705 55.803 0.137 0.000 0.840 278 Q CB -0.373 28.442 28.738 0.129 0.000 0.898 278 Q HN 0.451 nan 8.270 nan 0.000 0.424 279 L N -0.271 121.099 121.223 0.244 0.000 2.131 279 L HA -0.120 4.214 4.340 -0.010 0.000 0.210 279 L C 2.375 179.369 176.870 0.206 0.000 1.092 279 L CA 0.897 55.873 54.840 0.227 0.000 0.759 279 L CB -0.740 41.458 42.059 0.233 0.000 0.903 279 L HN 0.320 nan 8.230 nan 0.000 0.435 280 A N 0.477 123.426 122.820 0.215 0.000 1.898 280 A HA -0.162 4.152 4.320 -0.010 0.000 0.216 280 A C 2.206 179.968 177.584 0.297 0.000 1.181 280 A CA 1.366 53.595 52.037 0.320 0.000 0.620 280 A CB -0.559 18.590 19.000 0.249 0.000 0.819 280 A HN 0.316 nan 8.150 nan 0.000 0.442 281 I N 0.057 120.747 120.570 0.200 0.000 2.163 281 I HA -0.274 3.890 4.170 -0.010 0.000 0.243 281 I C 1.932 178.112 176.117 0.105 0.000 1.085 281 I CA 1.602 62.987 61.300 0.141 0.000 1.347 281 I CB -0.530 37.539 38.000 0.116 0.000 1.044 281 I HN 0.239 nan 8.210 nan 0.000 0.408 282 D N 1.108 121.580 120.400 0.120 0.000 2.133 282 D HA -0.198 4.436 4.640 -0.010 0.000 0.195 282 D C 2.063 178.378 176.300 0.025 0.000 0.997 282 D CA 1.749 55.800 54.000 0.085 0.000 0.840 282 D CB -0.197 40.675 40.800 0.121 0.000 0.947 282 D HN 0.407 nan 8.370 nan 0.000 0.452 283 A N -0.788 122.060 122.820 0.047 0.000 2.208 283 A HA 0.413 4.727 4.320 -0.010 0.000 0.209 283 A C 1.764 179.188 177.584 -0.267 0.000 1.161 283 A CA 1.149 53.149 52.037 -0.061 0.000 0.782 283 A CB -0.081 18.977 19.000 0.097 0.000 0.816 283 A HN 0.282 nan 8.150 nan 0.000 0.477 284 G N -1.949 106.761 108.800 -0.150 0.000 2.141 284 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.242 284 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.242 284 G C -0.098 174.682 174.900 -0.200 0.000 0.982 284 G CA 0.040 45.031 45.100 -0.181 0.000 0.662 284 G HN 0.302 nan 8.290 nan 0.000 0.527 285 F N 1.531 121.509 119.950 0.046 0.000 2.412 285 F HA 0.659 5.180 4.527 -0.010 0.000 0.348 285 F C 1.032 176.871 175.800 0.064 0.000 1.102 285 F CA -0.230 57.805 58.000 0.058 0.000 1.196 285 F CB 1.166 40.210 39.000 0.074 0.000 1.144 285 F HN 0.314 nan 8.300 nan 0.000 0.541 286 A N 2.706 125.678 122.820 0.253 0.000 2.425 286 A HA 0.561 4.875 4.320 -0.010 0.000 0.249 286 A C -0.425 177.268 177.584 0.182 0.000 1.084 286 A CA -0.409 51.730 52.037 0.169 0.000 0.781 286 A CB 0.086 19.159 19.000 0.122 0.000 1.019 286 A HN 0.841 nan 8.150 nan 0.000 0.490 287 V N 0.088 120.090 119.914 0.146 0.000 2.823 287 V HA 0.813 4.927 4.120 -0.010 0.000 0.312 287 V C -0.673 175.476 176.094 0.091 0.000 1.072 287 V CA -0.743 61.642 62.300 0.141 0.000 0.937 287 V CB 1.733 33.661 31.823 0.176 0.000 1.013 287 V HN 0.884 nan 8.190 nan 0.000 0.430 288 E N 2.071 122.312 120.200 0.067 0.000 2.241 288 E HA 0.454 4.797 4.350 -0.010 0.000 0.263 288 E C -1.312 175.281 176.600 -0.012 0.000 0.882 288 E CA -0.474 55.941 56.400 0.024 0.000 0.769 288 E CB 2.547 32.252 29.700 0.010 0.000 1.185 288 E HN 0.838 nan 8.360 nan 0.000 0.415 289 E N 3.962 124.149 120.200 -0.022 0.000 2.055 289 E HA 0.289 4.633 4.350 -0.010 0.000 0.274 289 E C -0.335 176.231 176.600 -0.057 0.000 0.949 289 E CA -0.360 56.005 56.400 -0.057 0.000 0.775 289 E CB 0.859 30.532 29.700 -0.045 0.000 1.097 289 E HN 0.403 nan 8.360 nan 0.000 0.404 290 R N 1.397 121.853 120.500 -0.073 0.000 2.810 290 R HA 0.520 4.854 4.340 -0.010 0.000 0.266 290 R C -0.712 175.534 176.300 -0.090 0.000 1.061 290 R CA -1.128 54.927 56.100 -0.075 0.000 0.943 290 R CB 1.250 31.514 30.300 -0.060 0.000 1.237 290 R HN 0.139 nan 8.270 nan 0.000 0.459 291 R N 0.528 120.961 120.500 -0.110 0.000 2.438 291 R HA 0.426 4.760 4.340 -0.010 0.000 0.287 291 R C -0.421 175.886 176.300 0.013 0.000 1.077 291 R CA -0.310 55.720 56.100 -0.116 0.000 1.034 291 R CB 0.783 30.844 30.300 -0.398 0.000 0.993 291 R HN 0.590 nan 8.270 nan 0.000 0.459 292 I N 2.320 122.950 120.570 0.100 0.000 2.571 292 I HA 0.196 4.360 4.170 -0.010 0.000 0.289 292 I C -1.245 174.931 176.117 0.099 0.000 1.115 292 I CA -0.797 60.511 61.300 0.013 0.000 1.045 292 I CB 1.767 39.596 38.000 -0.285 0.000 1.238 292 I HN 0.690 nan 8.210 nan 0.000 0.424 293 D N 5.769 126.167 120.400 -0.003 0.000 2.385 293 D HA 0.139 4.772 4.640 -0.010 0.000 0.254 293 D C 0.801 177.071 176.300 -0.050 0.000 1.053 293 D CA -0.583 53.330 54.000 -0.145 0.000 0.992 293 D CB 1.482 41.985 40.800 -0.495 0.000 1.145 293 D HN 0.492 nan 8.370 nan 0.000 0.523 294 I N 0.460 120.994 120.570 -0.061 0.000 2.361 294 I HA -0.214 3.950 4.170 -0.010 0.000 0.251 294 I C 1.127 177.205 176.117 -0.064 0.000 1.133 294 I CA 1.533 62.812 61.300 -0.035 0.000 1.413 294 I CB -0.443 37.369 38.000 -0.312 0.000 1.073 294 I HN 0.295 nan 8.210 nan 0.000 0.424 295 D N 0.337 120.681 120.400 -0.093 0.000 2.097 295 D HA -0.249 4.384 4.640 -0.010 0.000 0.195 295 D C 2.078 178.331 176.300 -0.079 0.000 0.989 295 D CA 1.556 55.504 54.000 -0.087 0.000 0.827 295 D CB -0.286 40.462 40.800 -0.086 0.000 0.966 295 D HN 0.553 nan 8.370 nan 0.000 0.456 296 E N -0.435 119.727 120.200 -0.062 0.000 2.058 296 E HA -0.197 4.147 4.350 -0.010 0.000 0.194 296 E C 1.997 178.592 176.600 -0.007 0.000 0.997 296 E CA 0.876 57.242 56.400 -0.057 0.000 0.801 296 E CB -0.153 29.496 29.700 -0.085 0.000 0.746 296 E HN 0.259 nan 8.360 nan 0.000 0.450 297 W N 2.090 123.261 121.300 -0.216 0.000 2.315 297 W HA -0.273 4.380 4.660 -0.011 0.000 0.323 297 W C 2.271 178.699 176.519 -0.152 0.000 1.233 297 W CA 2.145 59.399 57.345 -0.151 0.000 1.267 297 W CB -1.133 28.312 29.460 -0.026 0.000 1.160 297 W HN 0.219 nan 8.180 nan 0.000 0.474 298 Q N 0.333 120.003 119.800 -0.217 0.000 2.061 298 Q HA -0.281 4.053 4.340 -0.010 0.000 0.204 298 Q C 2.490 178.197 176.000 -0.488 0.000 0.984 298 Q CA 2.677 57.951 55.803 -0.881 0.000 0.846 298 Q CB -0.420 27.832 28.738 -0.810 0.000 0.902 298 Q HN 0.307 nan 8.270 nan 0.000 0.421 299 K N 0.140 120.396 120.400 -0.240 0.000 2.002 299 K HA -0.165 4.149 4.320 -0.010 0.000 0.209 299 K C 1.955 178.506 176.600 -0.081 0.000 1.048 299 K CA 1.593 57.793 56.287 -0.145 0.000 0.930 299 K CB 0.059 32.501 32.500 -0.098 0.000 0.714 299 K HN 0.055 nan 8.250 nan 0.000 0.438 300 K N -0.197 120.184 120.400 -0.032 0.000 2.211 300 K HA -0.058 4.255 4.320 -0.010 0.000 0.203 300 K C 2.051 178.691 176.600 0.066 0.000 1.050 300 K CA 0.905 57.201 56.287 0.016 0.000 0.945 300 K CB 0.015 32.523 32.500 0.015 0.000 0.732 300 K HN 0.205 nan 8.250 nan 0.000 0.451 301 A N 1.595 124.480 122.820 0.108 0.000 1.898 301 A HA -0.065 4.249 4.320 -0.010 0.000 0.216 301 A C 2.384 180.019 177.584 0.085 0.000 1.181 301 A CA 1.646 53.790 52.037 0.177 0.000 0.620 301 A CB -0.581 18.629 19.000 0.350 0.000 0.819 301 A HN 0.295 nan 8.150 nan 0.000 0.442 302 A N -0.099 122.708 122.820 -0.022 0.000 1.908 302 A HA 0.150 4.464 4.320 -0.010 0.000 0.218 302 A C 2.366 179.953 177.584 0.004 0.000 1.181 302 A CA 2.022 54.044 52.037 -0.025 0.000 0.627 302 A CB -0.880 18.064 19.000 -0.093 0.000 0.818 302 A HN 1.109 nan 8.150 nan 0.000 0.445 303 A N -2.018 120.803 122.820 0.002 0.000 2.206 303 A HA 0.385 4.698 4.320 -0.010 0.000 0.211 303 A C 1.907 179.510 177.584 0.032 0.000 1.158 303 A CA 1.296 53.339 52.037 0.011 0.000 0.761 303 A CB -0.952 18.049 19.000 0.002 0.000 0.801 303 A HN 1.937 nan 8.150 nan 0.000 0.473 304 G N -0.682 108.150 108.800 0.052 0.000 2.159 304 G HA2 -0.339 3.615 3.960 -0.010 0.000 0.256 304 G HA3 -0.339 3.615 3.960 -0.010 0.000 0.256 304 G C 0.740 175.682 174.900 0.069 0.000 0.977 304 G CA 0.910 46.051 45.100 0.067 0.000 0.652 304 G HN 0.620 nan 8.290 nan 0.000 0.531 305 E N -0.409 119.829 120.200 0.062 0.000 2.046 305 E HA 0.107 4.451 4.350 -0.010 0.000 0.190 305 E C 1.231 177.879 176.600 0.081 0.000 0.982 305 E CA 0.136 56.572 56.400 0.059 0.000 0.800 305 E CB -0.027 29.696 29.700 0.038 0.000 0.756 305 E HN 0.607 nan 8.360 nan 0.000 0.449 306 I N 2.332 122.966 120.570 0.107 0.000 2.406 306 I HA -0.048 4.115 4.170 -0.010 0.000 0.293 306 I C 1.230 177.448 176.117 0.168 0.000 1.101 306 I CA 0.071 61.464 61.300 0.156 0.000 1.334 306 I CB 1.148 39.288 38.000 0.233 0.000 1.421 306 I HN 0.227 nan 8.210 nan 0.000 0.513 307 T N 1.650 116.289 114.554 0.141 0.000 3.051 307 T HA 0.217 4.560 4.350 -0.010 0.000 0.255 307 T C 0.474 175.257 174.700 0.137 0.000 1.085 307 T CA 0.109 62.285 62.100 0.127 0.000 1.109 307 T CB 0.134 69.063 68.868 0.101 0.000 0.921 307 T HN 0.574 nan 8.240 nan 0.000 0.488 308 E N 0.069 120.358 120.200 0.148 0.000 2.390 308 E HA 0.658 5.001 4.350 -0.010 0.000 0.277 308 E C -1.921 174.756 176.600 0.128 0.000 0.939 308 E CA -1.116 55.373 56.400 0.148 0.000 0.769 308 E CB 2.925 32.712 29.700 0.144 0.000 1.251 308 E HN -0.010 nan 8.360 nan 0.000 0.450 309 V N 1.966 121.941 119.914 0.102 0.000 2.760 309 V HA 0.642 4.756 4.120 -0.010 0.000 0.309 309 V C -1.132 174.975 176.094 0.022 0.000 1.077 309 V CA -0.901 61.343 62.300 -0.093 0.000 0.910 309 V CB 1.098 32.873 31.823 -0.079 0.000 1.008 309 V HN 0.683 nan 8.190 nan 0.000 0.424 310 F N 1.910 121.771 119.950 -0.148 0.000 2.613 310 F HA 1.004 5.524 4.527 -0.011 0.000 0.310 310 F C -0.243 175.515 175.800 -0.070 0.000 1.085 310 F CA -1.239 56.710 58.000 -0.085 0.000 0.945 310 F CB 1.500 40.456 39.000 -0.073 0.000 1.298 310 F HN 0.642 nan 8.300 nan 0.000 0.455 311 A N 1.029 123.977 122.820 0.214 0.000 2.320 311 A HA 0.856 5.170 4.320 -0.010 0.000 0.334 311 A C -0.654 177.109 177.584 0.300 0.000 1.147 311 A CA -0.209 51.927 52.037 0.165 0.000 0.820 311 A CB 0.723 19.788 19.000 0.107 0.000 1.218 311 A HN 1.686 nan 8.150 nan 0.000 0.482 312 C N -0.358 119.101 119.300 0.266 0.000 2.797 312 C HA 1.057 5.511 4.460 -0.010 0.000 0.306 312 C C 0.127 175.230 174.990 0.189 0.000 1.207 312 C CA 0.079 59.242 59.018 0.242 0.000 1.507 312 C CB 0.947 28.861 27.740 0.290 0.000 2.028 312 C HN 2.080 nan 8.230 nan 0.000 0.475 313 G N 1.089 109.985 108.800 0.160 0.000 2.368 313 G HA2 0.478 4.431 3.960 -0.010 0.000 0.293 313 G HA3 0.478 4.431 3.960 -0.010 0.000 0.293 313 G C -0.052 174.948 174.900 0.167 0.000 1.467 313 G CA 0.297 45.496 45.100 0.165 0.000 0.804 313 G HN 0.802 nan 8.290 nan 0.000 0.535 314 T N 0.950 115.622 114.554 0.196 0.000 2.635 314 T HA -0.115 4.229 4.350 -0.010 0.000 0.267 314 T C 2.817 177.657 174.700 0.233 0.000 1.040 314 T CA 3.144 65.379 62.100 0.225 0.000 1.156 314 T CB -0.510 68.523 68.868 0.275 0.000 0.863 314 T HN 1.054 nan 8.240 nan 0.000 0.430 315 A N 1.184 124.149 122.820 0.242 0.000 1.865 315 A HA 0.152 4.466 4.320 -0.010 0.000 0.217 315 A C 2.447 180.230 177.584 0.332 0.000 1.191 315 A CA 2.011 54.190 52.037 0.236 0.000 0.623 315 A CB -0.934 18.152 19.000 0.142 0.000 0.826 315 A HN 0.544 nan 8.150 nan 0.000 0.444 316 A N -2.305 120.674 122.820 0.265 0.000 2.267 316 A HA 0.448 4.762 4.320 -0.010 0.000 0.213 316 A C 1.455 179.164 177.584 0.209 0.000 1.192 316 A CA 1.074 53.267 52.037 0.261 0.000 0.851 316 A CB -0.229 18.799 19.000 0.047 0.000 0.881 316 A HN 1.069 nan 8.150 nan 0.000 0.494 317 V N -1.873 118.135 119.914 0.157 0.000 0.635 317 V HA -0.339 3.775 4.120 -0.010 0.000 0.092 317 V C 0.519 176.637 176.094 0.041 0.000 1.463 317 V CA 2.038 64.383 62.300 0.075 0.000 3.271 317 V CB -1.547 30.302 31.823 0.043 0.000 0.530 317 V HN 0.508 nan 8.190 nan 0.000 0.535 318 I N 0.274 120.847 120.570 0.005 0.000 2.571 318 I HA 0.545 4.709 4.170 -0.010 0.000 0.289 318 I C -0.653 175.458 176.117 -0.011 0.000 1.115 318 I CA -0.091 61.187 61.300 -0.037 0.000 1.045 318 I CB 2.232 40.057 38.000 -0.291 0.000 1.238 318 I HN 0.350 nan 8.210 nan 0.000 0.424 319 T N 6.712 121.302 114.554 0.060 0.000 2.791 319 T HA 0.399 4.742 4.350 -0.010 0.000 0.288 319 T C -2.615 172.139 174.700 0.089 0.000 0.999 319 T CA -1.433 60.689 62.100 0.037 0.000 0.952 319 T CB 1.607 70.490 68.868 0.026 0.000 0.938 319 T HN 0.179 nan 8.240 nan 0.000 0.444 320 P HA 0.220 nan 4.420 nan 0.000 0.269 320 P C -0.815 176.536 177.300 0.085 0.000 1.209 320 P CA -0.407 62.748 63.100 0.092 0.000 0.776 320 P CB 0.527 32.257 31.700 0.049 0.000 0.876 321 V N 2.716 122.692 119.914 0.103 0.000 2.370 321 V HA 0.399 4.513 4.120 -0.010 0.000 0.283 321 V C 1.041 177.193 176.094 0.096 0.000 1.023 321 V CA 0.059 62.416 62.300 0.094 0.000 0.857 321 V CB 0.784 32.675 31.823 0.115 0.000 0.985 321 V HN 0.677 nan 8.190 nan 0.000 0.443 322 A N 5.899 128.756 122.820 0.061 0.000 1.942 322 A HA 0.318 4.632 4.320 -0.010 0.000 0.209 322 A C 0.896 178.491 177.584 0.019 0.000 1.214 322 A CA 0.449 52.515 52.037 0.048 0.000 0.686 322 A CB 0.283 19.301 19.000 0.029 0.000 0.871 322 A HN 0.810 nan 8.150 nan 0.000 0.460 323 R N -1.710 118.769 120.500 -0.035 0.000 2.707 323 R HA 0.704 5.038 4.340 -0.010 0.000 0.272 323 R C -2.023 174.115 176.300 -0.270 0.000 1.011 323 R CA -0.678 55.334 56.100 -0.146 0.000 0.893 323 R CB 1.738 31.980 30.300 -0.098 0.000 1.233 323 R HN -0.070 nan 8.270 nan 0.000 0.464 324 V N 1.433 120.990 119.914 -0.596 0.000 2.638 324 V HA 0.496 4.610 4.120 -0.010 0.000 0.306 324 V C -0.747 174.971 176.094 -0.625 0.000 1.052 324 V CA -0.888 60.943 62.300 -0.781 0.000 0.885 324 V CB 1.811 32.687 31.823 -1.577 0.000 0.999 324 V HN 0.710 nan 8.190 nan 0.000 0.424 325 R N 2.553 122.868 120.500 -0.309 0.000 2.265 325 R HA 0.427 4.760 4.340 -0.010 0.000 0.328 325 R C -0.597 175.563 176.300 -0.233 0.000 0.969 325 R CA -0.230 55.787 56.100 -0.137 0.000 0.832 325 R CB 0.413 30.794 30.300 0.134 0.000 1.139 325 R HN 0.915 nan 8.270 nan 0.000 0.457 326 H N 4.524 123.424 119.070 -0.283 0.000 2.792 326 H HA 0.344 4.894 4.556 -0.011 0.000 0.298 326 H C 0.366 175.533 175.328 -0.268 0.000 1.042 326 H CA 0.125 55.971 56.048 -0.337 0.000 1.300 326 H CB 0.722 30.378 29.762 -0.176 0.000 1.431 326 H HN 0.920 nan 8.280 nan 0.000 0.496 327 G N 3.073 111.597 108.800 -0.461 0.000 2.591 327 G HA2 -0.455 3.499 3.960 -0.010 0.000 0.298 327 G HA3 -0.455 3.499 3.960 -0.010 0.000 0.298 327 G C 1.071 175.898 174.900 -0.122 0.000 1.195 327 G CA 0.665 45.573 45.100 -0.320 0.000 0.989 327 G HN 0.814 nan 8.290 nan 0.000 0.551 328 A N -0.403 122.355 122.820 -0.104 0.000 2.016 328 A HA 0.536 4.850 4.320 -0.010 0.000 0.217 328 A C 1.681 179.255 177.584 -0.016 0.000 1.162 328 A CA 2.069 54.089 52.037 -0.028 0.000 0.662 328 A CB -0.252 18.726 19.000 -0.037 0.000 0.812 328 A HN 1.373 nan 8.150 nan 0.000 0.450 329 S N 0.156 115.829 115.700 -0.045 0.000 2.537 329 S HA 0.406 4.869 4.470 -0.010 0.000 0.275 329 S C -0.270 174.363 174.600 0.056 0.000 1.272 329 S CA -0.436 57.771 58.200 0.012 0.000 1.050 329 S CB 1.210 64.417 63.200 0.012 0.000 0.961 329 S HN 0.531 nan 8.310 nan 0.000 0.496 330 E N 2.322 122.562 120.200 0.066 0.000 2.187 330 E HA 0.558 4.901 4.350 -0.010 0.000 0.268 330 E C -1.366 175.296 176.600 0.104 0.000 0.896 330 E CA -0.765 55.646 56.400 0.019 0.000 0.766 330 E CB 0.768 30.464 29.700 -0.006 0.000 1.142 330 E HN 0.557 nan 8.360 nan 0.000 0.408 331 F N 1.606 121.514 119.950 -0.070 0.000 2.576 331 F HA 0.606 5.128 4.527 -0.010 0.000 0.313 331 F C -0.691 175.091 175.800 -0.031 0.000 1.078 331 F CA -1.254 56.712 58.000 -0.057 0.000 0.921 331 F CB 1.169 40.120 39.000 -0.082 0.000 1.232 331 F HN 0.263 nan 8.300 nan 0.000 0.459 332 R N 2.870 123.463 120.500 0.154 0.000 2.486 332 R HA 0.549 4.883 4.340 -0.010 0.000 0.286 332 R C -1.077 175.334 176.300 0.186 0.000 0.999 332 R CA -0.848 55.307 56.100 0.093 0.000 0.993 332 R CB 1.088 31.436 30.300 0.079 0.000 1.084 332 R HN 0.735 nan 8.270 nan 0.000 0.487 333 I N 4.621 125.288 120.570 0.161 0.000 2.312 333 I HA 0.172 4.335 4.170 -0.010 0.000 0.291 333 I C 1.341 177.551 176.117 0.155 0.000 1.031 333 I CA 0.489 61.920 61.300 0.218 0.000 1.293 333 I CB -0.203 37.941 38.000 0.239 0.000 1.403 333 I HN 1.021 nan 8.210 nan 0.000 0.484 334 A N 6.889 129.800 122.820 0.151 0.000 5.318 334 A HA -0.311 4.003 4.320 -0.010 0.000 0.329 334 A C 1.161 178.798 177.584 0.088 0.000 1.789 334 A CA 1.793 53.896 52.037 0.110 0.000 0.711 334 A CB -1.461 17.601 19.000 0.102 0.000 1.398 334 A HN 0.808 nan 8.150 nan 0.000 0.392 335 D N 0.471 120.915 120.400 0.073 0.000 2.325 335 D HA 0.398 5.032 4.640 -0.010 0.000 0.225 335 D C 1.280 177.612 176.300 0.053 0.000 1.096 335 D CA 1.318 55.352 54.000 0.058 0.000 0.844 335 D CB -0.549 40.280 40.800 0.048 0.000 0.925 335 D HN 2.277 nan 8.370 nan 0.000 0.513 336 G N -0.092 108.745 108.800 0.063 0.000 2.168 336 G HA2 -0.285 3.669 3.960 -0.010 0.000 0.263 336 G HA3 -0.285 3.669 3.960 -0.010 0.000 0.263 336 G C 0.126 175.054 174.900 0.047 0.000 0.977 336 G CA 0.151 45.283 45.100 0.054 0.000 0.659 336 G HN 0.401 nan 8.290 nan 0.000 0.533 337 Q N 0.045 119.873 119.800 0.048 0.000 2.205 337 Q HA 0.491 4.824 4.340 -0.010 0.000 0.249 337 Q C -2.360 173.667 176.000 0.044 0.000 0.948 337 Q CA -1.992 53.835 55.803 0.040 0.000 0.895 337 Q CB 0.742 29.501 28.738 0.035 0.000 1.249 337 Q HN 0.157 nan 8.270 nan 0.000 0.458 338 P HA 0.021 nan 4.420 nan 0.000 0.262 338 P C -0.093 177.227 177.300 0.032 0.000 1.182 338 P CA 0.286 63.403 63.100 0.029 0.000 0.761 338 P CB 0.316 32.021 31.700 0.009 0.000 0.795 339 G N 2.180 111.006 108.800 0.043 0.000 2.572 339 G HA2 0.112 4.066 3.960 -0.010 0.000 0.261 339 G HA3 0.112 4.066 3.960 -0.010 0.000 0.261 339 G C 0.860 175.772 174.900 0.020 0.000 1.197 339 G CA -0.411 44.717 45.100 0.047 0.000 0.870 339 G HN 0.620 nan 8.290 nan 0.000 0.548 340 E N -0.054 120.164 120.200 0.030 0.000 2.072 340 E HA -0.145 4.198 4.350 -0.010 0.000 0.190 340 E C 2.056 178.660 176.600 0.007 0.000 0.982 340 E CA 1.115 57.532 56.400 0.027 0.000 0.803 340 E CB -0.223 29.508 29.700 0.051 0.000 0.755 340 E HN 0.191 nan 8.360 nan 0.000 0.453 341 V N 1.749 121.655 119.914 -0.014 0.000 2.295 341 V HA -0.257 3.856 4.120 -0.010 0.000 0.246 341 V C 2.455 178.445 176.094 -0.174 0.000 1.049 341 V CA 2.236 64.469 62.300 -0.111 0.000 1.024 341 V CB -0.953 30.728 31.823 -0.237 0.000 0.648 341 V HN 0.425 nan 8.190 nan 0.000 0.447 342 T N 0.028 114.489 114.554 -0.154 0.000 2.624 342 T HA -0.316 4.028 4.350 -0.010 0.000 0.268 342 T C 1.870 176.366 174.700 -0.340 0.000 1.041 342 T CA 2.280 64.159 62.100 -0.369 0.000 1.159 342 T CB -0.328 68.453 68.868 -0.145 0.000 0.863 342 T HN 0.322 nan 8.240 nan 0.000 0.434 343 M N 0.308 119.812 119.600 -0.161 0.000 2.200 343 M HA 0.032 4.506 4.480 -0.010 0.000 0.265 343 M C 2.806 179.061 176.300 -0.075 0.000 1.066 343 M CA 1.214 56.453 55.300 -0.103 0.000 1.127 343 M CB -0.375 32.200 32.600 -0.042 0.000 1.379 343 M HN 0.327 nan 8.290 nan 0.000 0.420 344 A N 0.729 123.517 122.820 -0.053 0.000 1.877 344 A HA -0.129 4.184 4.320 -0.010 0.000 0.216 344 A C 2.059 179.629 177.584 -0.024 0.000 1.186 344 A CA 1.343 53.380 52.037 -0.001 0.000 0.620 344 A CB -0.955 18.080 19.000 0.058 0.000 0.822 344 A HN 0.433 nan 8.150 nan 0.000 0.443 345 L N -1.196 119.963 121.223 -0.107 0.000 2.042 345 L HA -0.192 4.141 4.340 -0.010 0.000 0.210 345 L C 2.839 179.628 176.870 -0.135 0.000 1.076 345 L CA 1.778 56.536 54.840 -0.136 0.000 0.749 345 L CB -0.467 41.421 42.059 -0.284 0.000 0.893 345 L HN 0.448 nan 8.230 nan 0.000 0.432 346 R N 0.254 120.639 120.500 -0.191 0.000 2.081 346 R HA -0.217 4.116 4.340 -0.010 0.000 0.235 346 R C 1.971 178.253 176.300 -0.031 0.000 1.131 346 R CA 2.039 58.056 56.100 -0.137 0.000 0.960 346 R CB -0.184 30.021 30.300 -0.158 0.000 0.856 346 R HN 0.310 nan 8.270 nan 0.000 0.436 347 D N -0.888 119.516 120.400 0.007 0.000 2.104 347 D HA -0.145 4.488 4.640 -0.010 0.000 0.194 347 D C 1.447 177.877 176.300 0.216 0.000 0.994 347 D CA 2.124 56.179 54.000 0.091 0.000 0.830 347 D CB -0.012 40.855 40.800 0.113 0.000 0.959 347 D HN 0.151 nan 8.370 nan 0.000 0.452 348 T N 0.122 114.789 114.554 0.189 0.000 2.674 348 T HA -0.144 4.200 4.350 -0.010 0.000 0.265 348 T C 1.775 176.620 174.700 0.242 0.000 1.039 348 T CA 1.140 63.372 62.100 0.220 0.000 1.150 348 T CB -0.452 68.435 68.868 0.031 0.000 0.864 348 T HN 0.100 nan 8.240 nan 0.000 0.427 349 L N 1.698 122.995 121.223 0.124 0.000 2.056 349 L HA -0.071 4.262 4.340 -0.010 0.000 0.207 349 L C 2.729 179.607 176.870 0.013 0.000 1.078 349 L CA 2.249 57.142 54.840 0.089 0.000 0.749 349 L CB -1.334 40.717 42.059 -0.013 0.000 0.901 349 L HN 0.455 nan 8.230 nan 0.000 0.433 350 T N -3.684 110.869 114.554 -0.002 0.000 2.788 350 T HA -0.075 4.268 4.350 -0.010 0.000 0.268 350 T C 1.990 176.667 174.700 -0.038 0.000 1.044 350 T CA 0.911 62.986 62.100 -0.041 0.000 1.139 350 T CB -1.489 67.367 68.868 -0.021 0.000 0.867 350 T HN 0.384 nan 8.240 nan 0.000 0.454 351 G N 1.697 110.512 108.800 0.025 0.000 2.446 351 G HA2 -0.090 3.864 3.960 -0.010 0.000 0.217 351 G HA3 -0.090 3.864 3.960 -0.010 0.000 0.217 351 G C 1.546 176.444 174.900 -0.005 0.000 1.168 351 G CA 0.872 45.909 45.100 -0.105 0.000 0.771 351 G HN 0.571 nan 8.290 nan 0.000 0.551 352 I N 0.285 120.980 120.570 0.207 0.000 2.208 352 I HA -0.238 3.926 4.170 -0.010 0.000 0.245 352 I C 3.003 179.235 176.117 0.192 0.000 1.097 352 I CA 1.318 62.759 61.300 0.236 0.000 1.363 352 I CB -0.266 37.954 38.000 0.368 0.000 1.051 352 I HN 0.221 nan 8.210 nan 0.000 0.413 353 Q N 0.220 120.044 119.800 0.040 0.000 2.224 353 Q HA -0.134 4.199 4.340 -0.010 0.000 0.203 353 Q C 1.994 178.003 176.000 0.014 0.000 0.970 353 Q CA 1.087 56.795 55.803 -0.157 0.000 0.865 353 Q CB -0.003 28.391 28.738 -0.573 0.000 0.922 353 Q HN 0.468 nan 8.270 nan 0.000 0.445 354 R N -1.033 119.445 120.500 -0.036 0.000 2.334 354 R HA 0.119 4.452 4.340 -0.010 0.000 0.216 354 R C 0.839 176.688 176.300 -0.752 0.000 0.905 354 R CA 0.503 56.528 56.100 -0.126 0.000 1.064 354 R CB 0.695 30.907 30.300 -0.147 0.000 1.046 354 R HN 0.294 nan 8.270 nan 0.000 0.508 355 G N 1.015 109.348 108.800 -0.779 0.000 2.143 355 G HA2 -0.314 3.640 3.960 -0.010 0.000 0.248 355 G HA3 -0.314 3.640 3.960 -0.010 0.000 0.248 355 G C 0.789 175.258 174.900 -0.718 0.000 0.991 355 G CA 0.831 45.137 45.100 -1.323 0.000 0.689 355 G HN 0.458 nan 8.290 nan 0.000 0.522 356 T N -2.940 111.314 114.554 -0.500 0.000 3.022 356 T HA 0.567 4.911 4.350 -0.010 0.000 0.250 356 T C 0.678 175.117 174.700 -0.434 0.000 1.060 356 T CA 0.037 61.858 62.100 -0.465 0.000 1.013 356 T CB 0.201 68.761 68.868 -0.514 0.000 0.982 356 T HN 0.360 nan 8.240 nan 0.000 0.508 357 F N 1.318 121.184 119.950 -0.140 0.000 2.546 357 F HA 0.703 5.223 4.527 -0.011 0.000 0.320 357 F C 0.691 176.445 175.800 -0.076 0.000 1.076 357 F CA -1.870 56.080 58.000 -0.084 0.000 0.928 357 F CB 1.557 40.532 39.000 -0.042 0.000 1.189 357 F HN 0.084 nan 8.300 nan 0.000 0.465 358 A N 1.313 124.229 122.820 0.159 0.000 2.520 358 A HA 0.062 4.376 4.320 -0.010 0.000 0.235 358 A C -0.322 177.280 177.584 0.031 0.000 1.065 358 A CA -0.059 52.009 52.037 0.050 0.000 0.764 358 A CB 0.023 19.021 19.000 -0.002 0.000 1.002 358 A HN 0.689 nan 8.150 nan 0.000 0.502 359 D N 1.698 122.108 120.400 0.017 0.000 2.557 359 D HA 0.260 4.894 4.640 -0.010 0.000 0.236 359 D C 1.154 177.342 176.300 -0.187 0.000 1.154 359 D CA 0.104 54.097 54.000 -0.012 0.000 0.985 359 D CB -0.162 40.712 40.800 0.122 0.000 1.010 359 D HN 0.400 nan 8.370 nan 0.000 0.516 360 T N 0.833 115.175 114.554 -0.353 0.000 2.759 360 T HA -0.171 4.173 4.350 -0.010 0.000 0.269 360 T C 1.169 175.474 174.700 -0.659 0.000 1.042 360 T CA 1.194 62.969 62.100 -0.541 0.000 1.140 360 T CB -0.138 68.268 68.868 -0.770 0.000 0.864 360 T HN 0.519 nan 8.240 nan 0.000 0.455 361 H N -0.297 118.449 119.070 -0.540 0.000 2.551 361 H HA 0.367 4.917 4.556 -0.010 0.000 0.271 361 H C 1.722 176.776 175.328 -0.456 0.000 0.984 361 H CA 0.397 56.067 56.048 -0.631 0.000 1.164 361 H CB 0.083 29.147 29.762 -1.163 0.000 1.437 361 H HN 0.483 nan 8.280 nan 0.000 0.550 362 G N 1.267 109.934 108.800 -0.221 0.000 2.272 362 G HA2 -0.234 3.719 3.960 -0.010 0.000 0.280 362 G HA3 -0.234 3.719 3.960 -0.010 0.000 0.280 362 G C 0.517 175.488 174.900 0.118 0.000 1.067 362 G CA 0.312 45.397 45.100 -0.025 0.000 0.902 362 G HN 0.392 nan 8.290 nan 0.000 0.500 363 W N -0.857 120.480 121.300 0.061 0.000 2.576 363 W HA 0.369 5.023 4.660 -0.010 0.000 0.270 363 W C 1.342 177.847 176.519 -0.022 0.000 1.255 363 W CA 0.246 57.559 57.345 -0.053 0.000 1.314 363 W CB -0.285 29.127 29.460 -0.081 0.000 1.101 363 W HN 0.241 nan 8.180 nan 0.000 0.595 364 M N 0.292 120.070 119.600 0.298 0.000 2.233 364 M HA 0.521 4.995 4.480 -0.010 0.000 0.355 364 M C 0.054 176.404 176.300 0.083 0.000 1.191 364 M CA -0.834 54.592 55.300 0.210 0.000 1.101 364 M CB 0.627 33.396 32.600 0.281 0.000 1.592 364 M HN -0.167 nan 8.290 nan 0.000 0.461 365 A N 2.744 125.573 122.820 0.014 0.000 2.475 365 A HA 0.787 5.101 4.320 -0.010 0.000 0.301 365 A C -0.578 176.954 177.584 -0.086 0.000 1.059 365 A CA -0.865 51.162 52.037 -0.017 0.000 0.710 365 A CB 1.367 20.378 19.000 0.017 0.000 1.288 365 A HN 0.772 nan 8.150 nan 0.000 0.408 366 R N 1.335 121.787 120.500 -0.081 0.000 2.401 366 R HA 0.434 4.768 4.340 -0.010 0.000 0.299 366 R C -0.067 176.200 176.300 -0.056 0.000 1.064 366 R CA 0.118 56.160 56.100 -0.097 0.000 1.000 366 R CB -0.022 30.241 30.300 -0.062 0.000 0.973 366 R HN 0.726 nan 8.270 nan 0.000 0.438 367 L N 2.622 123.808 121.223 -0.061 0.000 2.425 367 L HA 0.425 4.759 4.340 -0.010 0.000 0.215 367 L C 0.982 177.837 176.870 -0.026 0.000 1.065 367 L CA 0.576 55.397 54.840 -0.033 0.000 0.842 367 L CB 0.398 42.441 42.059 -0.027 0.000 1.033 367 L HN 0.921 nan 8.230 nan 0.000 0.474 368 G N 0.000 108.782 108.800 -0.030 0.000 5.446 368 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 368 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 368 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 368 G HN 0.000 nan 8.290 nan 0.000 0.925