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 3o7w_1_A DATA FIRST_RESID 29 DATA SEQUENCE TCEDASLCKR FAVSIGYWHD PYIQHFVRLS KERKAPEINR GYFARVHGVS DATA SEQUENCE QLIKAFLRKT ECHCQIVNLG AGMDTTFWRL KDEDLLPSKY FEVDFPMIVT DATA SEQUENCE RKLHSIKCKP PLSSPILELH SEDTLQMDGH ILDSKRYAVI GADLRDLSEL DATA SEQUENCE EEKLKKCNMN TQLPTLLIAE CVLVYMTPEQ SANLLKWAAN SFERAMFINY DATA SEQUENCE EQVNEGXXXX XXXXXXXXXX XXXXXXXXXX KSLESQKERL LSNGWETASA DATA SEQUENCE VDMMELYNRL PRAEVSRIES LEFLDEMELL EQLMRHYCLC WATKGGNELG DATA SEQUENCE LKEITY 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.728 174.700 0.047 0.000 1.109 29 T CA 0.000 62.117 62.100 0.029 0.000 1.349 29 T CB 0.000 68.888 68.868 0.034 0.000 0.612 30 C N 0.709 120.044 119.300 0.059 0.000 2.989 30 C HA 0.804 5.259 4.460 -0.007 0.000 0.397 30 C C -1.427 173.616 174.990 0.088 0.000 1.022 30 C CA -0.146 58.923 59.018 0.086 0.000 1.232 30 C CB 0.533 28.321 27.740 0.080 0.000 1.638 30 C HN 1.242 nan 8.230 nan 0.000 0.534 31 E N 2.609 122.883 120.200 0.123 0.000 2.256 31 E HA 0.450 4.795 4.350 -0.007 0.000 0.267 31 E C -1.530 175.148 176.600 0.131 0.000 0.892 31 E CA -0.374 56.097 56.400 0.119 0.000 0.775 31 E CB 1.654 31.453 29.700 0.165 0.000 1.207 31 E HN 0.786 nan 8.360 nan 0.000 0.420 32 D N 2.673 123.127 120.400 0.090 0.000 2.373 32 D HA 0.258 4.894 4.640 -0.007 0.000 0.227 32 D C 0.399 176.751 176.300 0.086 0.000 1.091 32 D CA -0.121 53.931 54.000 0.087 0.000 0.840 32 D CB 1.614 42.445 40.800 0.051 0.000 1.060 32 D HN 0.543 nan 8.370 nan 0.000 0.502 33 A N 3.122 126.036 122.820 0.156 0.000 1.978 33 A HA -0.184 4.132 4.320 -0.007 0.000 0.220 33 A C 2.097 179.729 177.584 0.079 0.000 1.170 33 A CA 2.061 54.229 52.037 0.218 0.000 0.636 33 A CB -0.387 18.798 19.000 0.309 0.000 0.810 33 A HN 0.613 nan 8.150 nan 0.000 0.448 34 S N -0.186 115.560 115.700 0.077 0.000 2.414 34 S HA -0.012 4.453 4.470 -0.007 0.000 0.227 34 S C 1.849 176.465 174.600 0.027 0.000 1.022 34 S CA 1.133 59.372 58.200 0.065 0.000 0.958 34 S CB -0.651 62.585 63.200 0.061 0.000 0.797 34 S HN 0.466 nan 8.310 nan 0.000 0.493 35 L N 0.664 121.890 121.223 0.005 0.000 2.093 35 L HA -0.033 4.302 4.340 -0.007 0.000 0.208 35 L C 2.779 179.615 176.870 -0.056 0.000 1.085 35 L CA 0.914 55.751 54.840 -0.005 0.000 0.755 35 L CB -1.008 41.051 42.059 -0.000 0.000 0.904 35 L HN 0.423 nan 8.230 nan 0.000 0.435 36 C N -0.061 119.124 119.300 -0.192 0.000 2.450 36 C HA -0.087 4.368 4.460 -0.007 0.000 0.279 36 C C 2.822 177.587 174.990 -0.374 0.000 1.335 36 C CA 0.496 59.269 59.018 -0.408 0.000 1.749 36 C CB -0.583 26.645 27.740 -0.853 0.000 1.963 36 C HN 0.416 nan 8.230 nan 0.000 0.501 37 K N 0.706 120.962 120.400 -0.240 0.000 2.057 37 K HA -0.137 4.179 4.320 -0.007 0.000 0.206 37 K C 2.256 178.795 176.600 -0.101 0.000 1.050 37 K CA 1.161 57.457 56.287 0.015 0.000 0.935 37 K CB -0.186 32.482 32.500 0.280 0.000 0.715 37 K HN 0.257 nan 8.250 nan 0.000 0.439 38 R N 0.744 121.215 120.500 -0.048 0.000 2.081 38 R HA -0.143 4.193 4.340 -0.007 0.000 0.235 38 R C 1.888 178.131 176.300 -0.095 0.000 1.131 38 R CA 1.415 57.471 56.100 -0.072 0.000 0.960 38 R CB -0.690 29.602 30.300 -0.013 0.000 0.856 38 R HN 0.147 nan 8.270 nan 0.000 0.436 39 F N 0.422 120.263 119.950 -0.183 0.000 2.084 39 F HA -0.035 4.488 4.527 -0.007 0.000 0.296 39 F C 2.170 177.868 175.800 -0.171 0.000 1.111 39 F CA 1.830 59.737 58.000 -0.156 0.000 1.224 39 F CB -0.666 38.252 39.000 -0.138 0.000 0.991 39 F HN 0.166 nan 8.300 nan 0.000 0.471 40 A N -0.301 122.527 122.820 0.012 0.000 1.940 40 A HA -0.173 4.142 4.320 -0.007 0.000 0.219 40 A C 2.270 179.699 177.584 -0.258 0.000 1.176 40 A CA 2.028 54.002 52.037 -0.105 0.000 0.631 40 A CB -1.411 17.477 19.000 -0.188 0.000 0.814 40 A HN 0.297 nan 8.150 nan 0.000 0.446 41 V N 0.870 120.453 119.914 -0.551 0.000 2.295 41 V HA -0.271 3.845 4.120 -0.007 0.000 0.246 41 V C 3.026 178.923 176.094 -0.327 0.000 1.049 41 V CA 2.425 64.373 62.300 -0.587 0.000 1.024 41 V CB -1.014 30.439 31.823 -0.617 0.000 0.648 41 V HN 0.862 nan 8.190 nan 0.000 0.447 42 S N 0.333 115.849 115.700 -0.305 0.000 2.407 42 S HA -0.219 4.246 4.470 -0.007 0.000 0.235 42 S C 1.795 176.248 174.600 -0.246 0.000 1.036 42 S CA 2.132 60.160 58.200 -0.287 0.000 1.013 42 S CB -0.734 62.250 63.200 -0.361 0.000 0.820 42 S HN 0.597 nan 8.310 nan 0.000 0.476 43 I N 0.891 121.341 120.570 -0.200 0.000 3.226 43 I HA 0.264 4.430 4.170 -0.007 0.000 0.277 43 I C 1.909 177.945 176.117 -0.136 0.000 1.243 43 I CA 0.602 61.833 61.300 -0.116 0.000 1.459 43 I CB -0.157 37.868 38.000 0.042 0.000 1.093 43 I HN 0.609 nan 8.210 nan 0.000 0.453 44 G N -0.536 108.188 108.800 -0.127 0.000 2.183 44 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.168 44 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.168 44 G C 0.525 175.346 174.900 -0.132 0.000 1.008 44 G CA -0.369 44.639 45.100 -0.153 0.000 0.677 44 G HN 0.230 nan 8.290 nan 0.000 0.498 45 Y N -0.636 119.619 120.300 -0.075 0.000 2.224 45 Y HA 0.234 4.779 4.550 -0.009 0.000 0.289 45 Y C 1.654 177.795 175.900 0.402 0.000 1.146 45 Y CA 2.261 60.416 58.100 0.093 0.000 1.182 45 Y CB -0.023 38.594 38.460 0.261 0.000 0.983 45 Y HN 0.684 nan 8.280 nan 0.000 0.524 46 W N -3.225 118.275 121.300 0.334 0.000 2.988 46 W HA 0.441 5.093 4.660 -0.014 0.000 0.355 46 W C -1.392 175.271 176.519 0.240 0.000 1.233 46 W CA -1.590 55.951 57.345 0.327 0.000 1.176 46 W CB 0.143 29.864 29.460 0.435 0.000 1.477 46 W HN -0.256 nan 8.180 nan 0.000 0.582 47 H N 1.467 120.753 119.070 0.361 0.000 2.652 47 H HA 0.397 4.952 4.556 -0.002 0.000 0.298 47 H C -1.242 174.223 175.328 0.229 0.000 1.076 47 H CA 0.298 56.451 56.048 0.176 0.000 1.360 47 H CB 0.960 30.823 29.762 0.169 0.000 1.421 47 H HN 0.429 nan 8.280 nan 0.000 0.464 48 D N 6.323 126.551 120.400 -0.286 0.000 2.411 48 D HA 0.153 4.789 4.640 -0.007 0.000 0.239 48 D C -2.232 173.865 176.300 -0.339 0.000 1.307 48 D CA -1.692 52.210 54.000 -0.163 0.000 0.930 48 D CB 1.399 42.242 40.800 0.071 0.000 1.395 48 D HN 0.398 nan 8.370 nan 0.000 0.536 49 P HA 0.021 nan 4.420 nan 0.000 0.234 49 P C 0.555 177.474 177.300 -0.635 0.000 1.167 49 P CA 0.638 63.361 63.100 -0.627 0.000 0.763 49 P CB 0.084 31.338 31.700 -0.744 0.000 0.835 50 Y N -1.569 118.654 120.300 -0.129 0.000 2.479 50 Y HA 0.148 4.688 4.550 -0.016 0.000 0.283 50 Y C 2.133 177.964 175.900 -0.115 0.000 1.109 50 Y CA -0.186 57.839 58.100 -0.125 0.000 1.239 50 Y CB -0.875 37.471 38.460 -0.189 0.000 1.108 50 Y HN -0.184 nan 8.280 nan 0.000 0.548 51 I N 1.451 122.080 120.570 0.098 0.000 2.335 51 I HA -0.332 3.833 4.170 -0.007 0.000 0.251 51 I C 2.483 178.607 176.117 0.012 0.000 1.129 51 I CA 1.717 63.103 61.300 0.144 0.000 1.402 51 I CB -0.480 37.592 38.000 0.120 0.000 1.069 51 I HN 0.394 nan 8.210 nan 0.000 0.424 52 Q N -0.956 118.733 119.800 -0.186 0.000 2.291 52 Q HA -0.251 4.084 4.340 -0.007 0.000 0.206 52 Q C 1.439 177.240 176.000 -0.332 0.000 0.976 52 Q CA 1.643 57.276 55.803 -0.282 0.000 0.875 52 Q CB -0.739 27.757 28.738 -0.402 0.000 0.927 52 Q HN 0.593 nan 8.270 nan 0.000 0.450 53 H N -1.279 117.676 119.070 -0.192 0.000 2.551 53 H HA 0.062 4.612 4.556 -0.009 0.000 0.266 53 H C 0.707 175.824 175.328 -0.352 0.000 0.977 53 H CA 0.572 56.432 56.048 -0.312 0.000 1.163 53 H CB 0.181 29.665 29.762 -0.464 0.000 1.381 53 H HN 0.336 nan 8.280 nan 0.000 0.581 54 F N 0.079 120.034 119.950 0.009 0.000 2.437 54 F HA 0.081 4.602 4.527 -0.010 0.000 0.288 54 F C 1.135 176.948 175.800 0.021 0.000 1.085 54 F CA 0.038 58.050 58.000 0.019 0.000 1.430 54 F CB 0.654 39.666 39.000 0.021 0.000 1.120 54 F HN -0.130 nan 8.300 nan 0.000 0.556 55 V N -1.700 118.318 119.914 0.174 0.000 3.147 55 V HA 0.573 4.688 4.120 -0.007 0.000 0.306 55 V C -0.467 175.654 176.094 0.045 0.000 1.209 55 V CA -1.441 60.923 62.300 0.107 0.000 1.023 55 V CB 1.881 33.765 31.823 0.101 0.000 1.059 55 V HN 0.113 nan 8.190 nan 0.000 0.435 56 R N 2.564 123.086 120.500 0.037 0.000 2.615 56 R HA 0.481 4.817 4.340 -0.007 0.000 0.270 56 R C -0.941 175.370 176.300 0.020 0.000 1.081 56 R CA -0.450 55.659 56.100 0.016 0.000 1.154 56 R CB 1.032 31.344 30.300 0.021 0.000 1.063 56 R HN 0.859 nan 8.270 nan 0.000 0.519 57 L N 1.498 122.724 121.223 0.005 0.000 2.265 57 L HA 0.229 4.564 4.340 -0.007 0.000 0.288 57 L C -0.063 176.856 176.870 0.082 0.000 1.058 57 L CA 0.302 55.157 54.840 0.026 0.000 0.809 57 L CB 1.174 43.202 42.059 -0.051 0.000 1.179 57 L HN 0.841 nan 8.230 nan 0.000 0.429 58 S N 3.636 119.450 115.700 0.189 0.000 2.562 58 S HA 0.174 4.640 4.470 -0.007 0.000 0.281 58 S C 0.967 175.729 174.600 0.270 0.000 1.333 58 S CA -0.276 58.042 58.200 0.197 0.000 1.052 58 S CB 0.396 63.687 63.200 0.152 0.000 0.884 58 S HN 0.633 nan 8.310 nan 0.000 0.506 59 K N 2.256 122.754 120.400 0.163 0.000 2.374 59 K HA 0.103 4.418 4.320 -0.007 0.000 0.196 59 K C 0.765 177.463 176.600 0.164 0.000 1.023 59 K CA 0.034 56.408 56.287 0.145 0.000 1.103 59 K CB -0.182 32.356 32.500 0.064 0.000 0.848 59 K HN 0.874 nan 8.250 nan 0.000 0.528 60 E N 1.115 121.405 120.200 0.150 0.000 2.447 60 E HA -0.000 4.345 4.350 -0.007 0.000 0.259 60 E C -0.349 176.343 176.600 0.153 0.000 1.196 60 E CA -0.074 56.374 56.400 0.080 0.000 0.995 60 E CB 0.544 30.224 29.700 -0.033 0.000 0.974 60 E HN -0.215 nan 8.360 nan 0.000 0.465 61 R N 1.307 121.856 120.500 0.082 0.000 2.474 61 R HA 0.408 4.743 4.340 -0.007 0.000 0.295 61 R C -0.180 176.120 176.300 -0.001 0.000 0.980 61 R CA -0.634 55.535 56.100 0.115 0.000 0.934 61 R CB 1.249 31.599 30.300 0.083 0.000 1.101 61 R HN 0.526 nan 8.270 nan 0.000 0.469 62 K N 0.668 121.067 120.400 -0.002 0.000 2.328 62 K HA 0.521 4.837 4.320 -0.007 0.000 0.246 62 K C -0.604 176.003 176.600 0.012 0.000 0.955 62 K CA -0.885 55.345 56.287 -0.096 0.000 0.817 62 K CB 2.501 34.833 32.500 -0.281 0.000 1.208 62 K HN 0.652 nan 8.250 nan 0.000 0.432 63 A N 2.804 125.624 122.820 0.001 0.000 2.522 63 A HA 0.163 4.478 4.320 -0.007 0.000 0.256 63 A C -1.845 175.771 177.584 0.054 0.000 1.086 63 A CA -0.905 51.151 52.037 0.032 0.000 0.763 63 A CB -0.185 18.828 19.000 0.023 0.000 1.024 63 A HN 0.420 nan 8.150 nan 0.000 0.502 64 P HA -0.175 nan 4.420 nan 0.000 0.222 64 P C 1.232 178.585 177.300 0.089 0.000 1.147 64 P CA 1.318 64.490 63.100 0.121 0.000 0.790 64 P CB 0.198 31.991 31.700 0.154 0.000 0.780 65 E N 0.167 120.405 120.200 0.062 0.000 2.204 65 E HA -0.156 4.190 4.350 -0.007 0.000 0.195 65 E C 1.934 178.558 176.600 0.040 0.000 0.990 65 E CA 1.063 57.486 56.400 0.038 0.000 0.821 65 E CB -1.301 28.409 29.700 0.016 0.000 0.750 65 E HN 0.322 nan 8.360 nan 0.000 0.477 66 I N 1.883 122.484 120.570 0.052 0.000 2.226 66 I HA -0.271 3.895 4.170 -0.007 0.000 0.245 66 I C 2.129 178.331 176.117 0.142 0.000 1.100 66 I CA 1.267 62.623 61.300 0.094 0.000 1.374 66 I CB -0.527 37.523 38.000 0.082 0.000 1.057 66 I HN 0.059 nan 8.210 nan 0.000 0.413 67 N N 1.115 119.827 118.700 0.019 0.000 2.142 67 N HA -0.132 4.603 4.740 -0.007 0.000 0.186 67 N C 1.912 177.311 175.510 -0.186 0.000 1.023 67 N CA 1.156 54.097 53.050 -0.182 0.000 0.852 67 N CB -0.336 37.812 38.487 -0.564 0.000 0.998 67 N HN 0.409 nan 8.380 nan 0.000 0.424 68 R N 0.382 120.855 120.500 -0.044 0.000 2.091 68 R HA -0.061 4.275 4.340 -0.007 0.000 0.238 68 R C 2.364 178.833 176.300 0.282 0.000 1.136 68 R CA 1.331 57.572 56.100 0.234 0.000 0.959 68 R CB -0.730 29.715 30.300 0.241 0.000 0.856 68 R HN 0.248 nan 8.270 nan 0.000 0.437 69 G N 0.259 109.129 108.800 0.117 0.000 2.446 69 G HA2 -0.283 3.672 3.960 -0.007 0.000 0.217 69 G HA3 -0.283 3.672 3.960 -0.007 0.000 0.217 69 G C 1.117 175.991 174.900 -0.043 0.000 1.168 69 G CA 0.666 45.771 45.100 0.008 0.000 0.771 69 G HN 0.286 nan 8.290 nan 0.000 0.551 70 Y N -0.539 119.784 120.300 0.039 0.000 2.224 70 Y HA -0.017 4.528 4.550 -0.009 0.000 0.289 70 Y C 2.352 178.257 175.900 0.008 0.000 1.146 70 Y CA 1.323 59.451 58.100 0.047 0.000 1.182 70 Y CB -0.320 38.260 38.460 0.200 0.000 0.983 70 Y HN 0.252 nan 8.280 nan 0.000 0.524 71 F N 0.177 120.261 119.950 0.224 0.000 2.113 71 F HA -0.163 4.358 4.527 -0.011 0.000 0.297 71 F C 2.299 178.094 175.800 -0.009 0.000 1.103 71 F CA 1.283 59.372 58.000 0.148 0.000 1.248 71 F CB -0.757 38.510 39.000 0.445 0.000 0.999 71 F HN -0.050 nan 8.300 nan 0.000 0.475 72 A N 1.213 124.033 122.820 0.001 0.000 1.908 72 A HA -0.259 4.056 4.320 -0.007 0.000 0.218 72 A C 2.440 179.891 177.584 -0.221 0.000 1.181 72 A CA 1.998 53.983 52.037 -0.087 0.000 0.627 72 A CB -1.050 18.082 19.000 0.222 0.000 0.818 72 A HN 0.551 nan 8.150 nan 0.000 0.445 73 R N -0.458 119.881 120.500 -0.269 0.000 2.083 73 R HA -0.120 4.216 4.340 -0.007 0.000 0.237 73 R C 1.863 177.855 176.300 -0.513 0.000 1.137 73 R CA 2.114 57.924 56.100 -0.483 0.000 0.951 73 R CB -0.525 29.290 30.300 -0.808 0.000 0.851 73 R HN 0.276 nan 8.270 nan 0.000 0.434 74 V N 0.295 119.861 119.914 -0.581 0.000 2.453 74 V HA -0.177 3.939 4.120 -0.007 0.000 0.247 74 V C 2.169 177.915 176.094 -0.581 0.000 1.048 74 V CA 2.130 64.043 62.300 -0.646 0.000 1.049 74 V CB -0.606 30.579 31.823 -1.063 0.000 0.672 74 V HN 0.507 nan 8.190 nan 0.000 0.457 75 H N 0.434 119.056 119.070 -0.747 0.000 2.363 75 H HA -0.022 4.530 4.556 -0.008 0.000 0.301 75 H C 2.211 177.325 175.328 -0.358 0.000 1.074 75 H CA 1.746 57.431 56.048 -0.604 0.000 1.354 75 H CB -0.396 28.848 29.762 -0.864 0.000 1.397 75 H HN 0.349 nan 8.280 nan 0.000 0.516 76 G N -0.136 108.524 108.800 -0.235 0.000 2.421 76 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.216 76 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.216 76 G C 1.801 176.557 174.900 -0.239 0.000 1.171 76 G CA 1.195 46.184 45.100 -0.184 0.000 0.775 76 G HN 0.360 nan 8.290 nan 0.000 0.543 77 V N 0.884 120.647 119.914 -0.252 0.000 2.332 77 V HA -0.197 3.919 4.120 -0.007 0.000 0.248 77 V C 3.062 179.015 176.094 -0.235 0.000 1.055 77 V CA 2.332 64.499 62.300 -0.223 0.000 1.038 77 V CB -0.482 31.213 31.823 -0.213 0.000 0.651 77 V HN 0.511 nan 8.190 nan 0.000 0.450 78 S N -1.107 114.423 115.700 -0.284 0.000 2.383 78 S HA -0.225 4.240 4.470 -0.007 0.000 0.227 78 S C 2.048 176.492 174.600 -0.261 0.000 1.026 78 S CA 1.278 59.327 58.200 -0.252 0.000 0.981 78 S CB -0.232 62.794 63.200 -0.290 0.000 0.818 78 S HN 0.572 nan 8.310 nan 0.000 0.472 79 Q N 0.892 120.480 119.800 -0.354 0.000 2.124 79 Q HA 0.001 4.337 4.340 -0.007 0.000 0.202 79 Q C 2.274 178.143 176.000 -0.218 0.000 0.977 79 Q CA 1.165 56.797 55.803 -0.285 0.000 0.850 79 Q CB -0.605 27.963 28.738 -0.283 0.000 0.901 79 Q HN 0.570 nan 8.270 nan 0.000 0.429 80 L N -0.276 120.796 121.223 -0.253 0.000 2.027 80 L HA -0.153 4.183 4.340 -0.007 0.000 0.206 80 L C 2.402 179.183 176.870 -0.148 0.000 1.074 80 L CA 0.805 55.480 54.840 -0.276 0.000 0.745 80 L CB -0.497 41.334 42.059 -0.380 0.000 0.898 80 L HN 0.155 nan 8.230 nan 0.000 0.433 81 I N 0.085 120.579 120.570 -0.127 0.000 2.127 81 I HA -0.333 3.833 4.170 -0.007 0.000 0.241 81 I C 2.555 178.690 176.117 0.031 0.000 1.075 81 I CA 1.598 62.874 61.300 -0.040 0.000 1.334 81 I CB -0.293 37.683 38.000 -0.041 0.000 1.040 81 I HN 0.189 nan 8.210 nan 0.000 0.405 82 K N 0.734 121.115 120.400 -0.031 0.000 2.147 82 K HA -0.123 4.193 4.320 -0.007 0.000 0.205 82 K C 2.259 178.851 176.600 -0.013 0.000 1.049 82 K CA 1.316 57.591 56.287 -0.020 0.000 0.936 82 K CB -0.295 32.171 32.500 -0.056 0.000 0.722 82 K HN 0.334 nan 8.250 nan 0.000 0.446 83 A N 1.246 124.049 122.820 -0.028 0.000 1.892 83 A HA -0.219 4.096 4.320 -0.007 0.000 0.218 83 A C 2.016 179.620 177.584 0.034 0.000 1.188 83 A CA 1.459 53.486 52.037 -0.018 0.000 0.631 83 A CB -0.728 18.244 19.000 -0.047 0.000 0.822 83 A HN 0.383 nan 8.150 nan 0.000 0.447 84 F N 0.419 120.327 119.950 -0.070 0.000 2.113 84 F HA -0.094 4.427 4.527 -0.009 0.000 0.297 84 F C 1.929 177.707 175.800 -0.038 0.000 1.103 84 F CA 1.657 59.630 58.000 -0.044 0.000 1.248 84 F CB -0.322 38.647 39.000 -0.051 0.000 0.999 84 F HN 0.138 nan 8.300 nan 0.000 0.475 85 L N 0.193 121.445 121.223 0.049 0.000 2.043 85 L HA -0.263 4.072 4.340 -0.007 0.000 0.212 85 L C 2.732 179.516 176.870 -0.144 0.000 1.075 85 L CA 1.908 56.712 54.840 -0.058 0.000 0.752 85 L CB -0.746 41.329 42.059 0.026 0.000 0.891 85 L HN 0.144 nan 8.230 nan 0.000 0.432 86 R N 0.212 120.651 120.500 -0.101 0.000 2.073 86 R HA -0.156 4.180 4.340 -0.007 0.000 0.234 86 R C 2.352 178.576 176.300 -0.125 0.000 1.134 86 R CA 1.220 57.260 56.100 -0.099 0.000 0.952 86 R CB 0.027 30.288 30.300 -0.064 0.000 0.850 86 R HN 0.155 nan 8.270 nan 0.000 0.433 87 K N -0.149 120.162 120.400 -0.149 0.000 2.097 87 K HA -0.088 4.228 4.320 -0.007 0.000 0.206 87 K C 1.921 178.402 176.600 -0.198 0.000 1.049 87 K CA 1.908 58.105 56.287 -0.149 0.000 0.933 87 K CB -0.191 32.229 32.500 -0.134 0.000 0.717 87 K HN 0.460 nan 8.250 nan 0.000 0.442 88 T N -1.846 112.513 114.554 -0.325 0.000 3.107 88 T HA 0.084 4.429 4.350 -0.007 0.000 0.249 88 T C 0.200 174.771 174.700 -0.214 0.000 1.096 88 T CA -0.133 61.786 62.100 -0.302 0.000 1.012 88 T CB -0.117 68.442 68.868 -0.516 0.000 0.977 88 T HN 0.252 nan 8.240 nan 0.000 0.527 89 E N -0.391 119.675 120.200 -0.223 0.000 2.403 89 E HA -0.263 4.083 4.350 -0.007 0.000 0.241 89 E C 0.389 176.704 176.600 -0.474 0.000 1.201 89 E CA 0.154 56.384 56.400 -0.283 0.000 0.721 89 E CB -2.620 26.939 29.700 -0.236 0.000 1.245 89 E HN 0.740 nan 8.360 nan 0.000 0.392 90 C N -1.734 117.384 119.300 -0.304 0.000 4.473 90 C HA -0.208 4.248 4.460 -0.007 0.000 0.272 90 C C 0.621 175.511 174.990 -0.167 0.000 1.434 90 C CA 1.225 60.116 59.018 -0.212 0.000 1.761 90 C CB -2.533 25.099 27.740 -0.181 0.000 1.564 90 C HN 0.628 nan 8.230 nan 0.000 0.725 91 H N 0.345 119.398 119.070 -0.028 0.000 2.914 91 H HA 0.471 5.025 4.556 -0.003 0.000 0.264 91 H C 0.469 175.796 175.328 -0.001 0.000 1.433 91 H CA 0.369 56.416 56.048 -0.002 0.000 1.342 91 H CB 0.061 29.818 29.762 -0.010 0.000 1.582 91 H HN 0.785 nan 8.280 nan 0.000 0.525 92 C N 0.773 120.161 119.300 0.147 0.000 3.165 92 C HA 0.418 4.874 4.460 -0.007 0.000 0.345 92 C C -1.494 173.623 174.990 0.213 0.000 1.367 92 C CA -1.143 57.974 59.018 0.165 0.000 1.205 92 C CB 1.306 29.126 27.740 0.134 0.000 1.447 92 C HN 0.617 nan 8.230 nan 0.000 0.451 93 Q N 0.223 120.159 119.800 0.226 0.000 2.351 93 Q HA 0.840 5.176 4.340 -0.007 0.000 0.273 93 Q C -1.196 174.863 176.000 0.098 0.000 1.077 93 Q CA -0.564 55.363 55.803 0.206 0.000 0.843 93 Q CB 2.496 31.374 28.738 0.233 0.000 1.367 93 Q HN 0.683 nan 8.270 nan 0.000 0.449 94 I N 1.246 121.826 120.570 0.017 0.000 2.436 94 I HA 0.413 4.579 4.170 -0.007 0.000 0.289 94 I C -1.122 174.852 176.117 -0.239 0.000 1.010 94 I CA -0.944 60.217 61.300 -0.232 0.000 1.098 94 I CB 1.970 39.714 38.000 -0.428 0.000 1.266 94 I HN 0.237 nan 8.210 nan 0.000 0.434 95 V N 5.646 125.417 119.914 -0.237 0.000 2.407 95 V HA 0.349 4.465 4.120 -0.007 0.000 0.291 95 V C -0.259 175.727 176.094 -0.179 0.000 1.018 95 V CA -0.709 61.512 62.300 -0.132 0.000 0.842 95 V CB 1.643 33.425 31.823 -0.069 0.000 0.996 95 V HN 0.666 nan 8.190 nan 0.000 0.426 96 N N 5.459 124.073 118.700 -0.143 0.000 2.457 96 N HA 0.430 5.165 4.740 -0.007 0.000 0.250 96 N C -0.974 174.518 175.510 -0.031 0.000 0.982 96 N CA -0.366 52.625 53.050 -0.099 0.000 0.941 96 N CB 1.373 39.849 38.487 -0.017 0.000 1.120 96 N HN 0.615 nan 8.380 nan 0.000 0.505 97 L N 2.485 123.683 121.223 -0.042 0.000 2.265 97 L HA 0.389 4.724 4.340 -0.007 0.000 0.288 97 L C 1.348 178.221 176.870 0.006 0.000 1.058 97 L CA -0.539 54.299 54.840 -0.004 0.000 0.809 97 L CB 1.257 43.340 42.059 0.040 0.000 1.179 97 L HN 0.769 nan 8.230 nan 0.000 0.429 98 G N 2.444 111.235 108.800 -0.014 0.000 2.256 98 G HA2 -0.252 3.703 3.960 -0.007 0.000 0.272 98 G HA3 -0.252 3.703 3.960 -0.007 0.000 0.272 98 G C 0.875 175.795 174.900 0.033 0.000 1.076 98 G CA 0.226 45.322 45.100 -0.006 0.000 0.882 98 G HN 0.884 nan 8.290 nan 0.000 0.497 99 A N -0.563 122.280 122.820 0.039 0.000 2.019 99 A HA 0.453 4.769 4.320 -0.007 0.000 0.219 99 A C 2.940 180.562 177.584 0.063 0.000 1.164 99 A CA 2.150 54.232 52.037 0.074 0.000 0.644 99 A CB -0.574 18.497 19.000 0.118 0.000 0.805 99 A HN 2.739 nan 8.150 nan 0.000 0.449 100 G N -0.840 107.982 108.800 0.036 0.000 2.582 100 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.288 100 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.288 100 G C 0.390 175.256 174.900 -0.058 0.000 1.247 100 G CA 0.431 45.537 45.100 0.009 0.000 0.972 100 G HN 0.410 nan 8.290 nan 0.000 0.557 101 M N 1.765 121.297 119.600 -0.113 0.000 2.866 101 M HA 0.237 4.713 4.480 -0.007 0.000 0.231 101 M C 0.438 176.618 176.300 -0.200 0.000 1.302 101 M CA -0.563 54.526 55.300 -0.351 0.000 1.083 101 M CB -1.205 31.194 32.600 -0.335 0.000 1.499 101 M HN 0.469 nan 8.290 nan 0.000 0.451 102 D N 1.517 121.911 120.400 -0.010 0.000 2.423 102 D HA 0.046 4.681 4.640 -0.007 0.000 0.238 102 D C 1.022 177.476 176.300 0.256 0.000 1.142 102 D CA 0.618 54.702 54.000 0.140 0.000 0.884 102 D CB 1.258 42.169 40.800 0.185 0.000 1.199 102 D HN 0.398 nan 8.370 nan 0.000 0.438 103 T N -1.404 113.345 114.554 0.325 0.000 3.085 103 T HA 0.067 4.412 4.350 -0.007 0.000 0.264 103 T C 1.549 176.485 174.700 0.393 0.000 1.019 103 T CA -0.189 62.199 62.100 0.481 0.000 0.910 103 T CB 0.061 69.180 68.868 0.418 0.000 1.059 103 T HN 0.229 nan 8.240 nan 0.000 0.542 104 T N 1.954 116.657 114.554 0.248 0.000 2.759 104 T HA -0.046 4.300 4.350 -0.007 0.000 0.269 104 T C 1.197 175.816 174.700 -0.134 0.000 1.042 104 T CA 1.455 63.626 62.100 0.119 0.000 1.140 104 T CB -0.597 68.393 68.868 0.203 0.000 0.864 104 T HN 0.493 nan 8.240 nan 0.000 0.455 105 F N 0.667 120.253 119.950 -0.606 0.000 2.115 105 F HA -0.174 4.358 4.527 0.009 0.000 0.300 105 F C 1.964 177.336 175.800 -0.713 0.000 1.092 105 F CA 1.349 58.695 58.000 -1.090 0.000 1.245 105 F CB -0.401 37.635 39.000 -1.607 0.000 0.995 105 F HN 0.274 nan 8.300 nan 0.000 0.481 106 W N 0.488 121.353 121.300 -0.726 0.000 2.518 106 W HA 0.002 4.653 4.660 -0.014 0.000 0.273 106 W C 2.522 178.682 176.519 -0.599 0.000 1.247 106 W CA 0.794 57.580 57.345 -0.932 0.000 1.288 106 W CB -0.696 27.931 29.460 -1.388 0.000 1.107 106 W HN 0.066 nan 8.180 nan 0.000 0.586 107 R N 0.316 120.765 120.500 -0.085 0.000 2.073 107 R HA -0.085 4.250 4.340 -0.007 0.000 0.229 107 R C 2.266 178.551 176.300 -0.025 0.000 1.120 107 R CA 1.032 57.180 56.100 0.079 0.000 0.967 107 R CB -0.742 29.667 30.300 0.182 0.000 0.862 107 R HN 0.190 nan 8.270 nan 0.000 0.436 108 L N 0.805 121.945 121.223 -0.139 0.000 2.131 108 L HA -0.178 4.158 4.340 -0.007 0.000 0.210 108 L C 2.591 179.334 176.870 -0.211 0.000 1.092 108 L CA 1.275 56.032 54.840 -0.138 0.000 0.759 108 L CB -0.425 41.566 42.059 -0.113 0.000 0.903 108 L HN 0.185 nan 8.230 nan 0.000 0.435 109 K N 0.509 120.667 120.400 -0.404 0.000 2.009 109 K HA -0.223 4.092 4.320 -0.007 0.000 0.210 109 K C 1.678 178.182 176.600 -0.160 0.000 1.049 109 K CA 2.015 58.075 56.287 -0.379 0.000 0.929 109 K CB -0.038 32.102 32.500 -0.601 0.000 0.714 109 K HN 0.154 nan 8.250 nan 0.000 0.440 110 D N 0.714 121.068 120.400 -0.077 0.000 2.221 110 D HA -0.142 4.494 4.640 -0.007 0.000 0.204 110 D C 1.131 177.444 176.300 0.020 0.000 0.982 110 D CA 1.160 55.179 54.000 0.032 0.000 0.857 110 D CB 0.008 40.903 40.800 0.159 0.000 0.934 110 D HN 0.420 nan 8.370 nan 0.000 0.475 111 E N 0.026 120.226 120.200 0.000 0.000 2.489 111 E HA -0.041 4.304 4.350 -0.007 0.000 0.193 111 E C -0.281 176.306 176.600 -0.022 0.000 1.057 111 E CA -0.090 56.309 56.400 -0.002 0.000 0.866 111 E CB 0.262 29.965 29.700 0.005 0.000 0.916 111 E HN -0.003 nan 8.360 nan 0.000 0.500 112 D N 0.108 120.485 120.400 -0.039 0.000 2.708 112 D HA -0.206 4.429 4.640 -0.007 0.000 0.236 112 D C -0.593 175.681 176.300 -0.043 0.000 1.146 112 D CA 0.571 54.546 54.000 -0.042 0.000 0.662 112 D CB -0.970 39.814 40.800 -0.027 0.000 1.059 112 D HN 0.253 nan 8.370 nan 0.000 0.428 113 L N 0.212 121.405 121.223 -0.050 0.000 3.209 113 L HA 0.301 4.637 4.340 -0.007 0.000 0.279 113 L C 0.530 177.388 176.870 -0.020 0.000 1.301 113 L CA -0.517 54.302 54.840 -0.035 0.000 1.004 113 L CB 0.276 42.322 42.059 -0.022 0.000 1.402 113 L HN 0.030 nan 8.230 nan 0.000 0.577 114 L N 2.444 123.647 121.223 -0.033 0.000 2.426 114 L HA 0.255 4.591 4.340 -0.007 0.000 0.271 114 L C -1.705 175.204 176.870 0.065 0.000 1.169 114 L CA -1.474 53.372 54.840 0.010 0.000 0.836 114 L CB 0.529 42.574 42.059 -0.023 0.000 1.112 114 L HN -0.020 nan 8.230 nan 0.000 0.465 115 P HA 0.149 nan 4.420 nan 0.000 0.276 115 P C 0.220 177.607 177.300 0.146 0.000 1.261 115 P CA -0.485 62.704 63.100 0.149 0.000 0.800 115 P CB 0.890 32.715 31.700 0.208 0.000 1.066 116 S N -0.424 115.365 115.700 0.149 0.000 2.372 116 S HA -0.178 4.288 4.470 -0.007 0.000 0.227 116 S C 0.904 175.581 174.600 0.128 0.000 1.044 116 S CA 1.565 59.855 58.200 0.149 0.000 1.050 116 S CB -0.409 62.891 63.200 0.167 0.000 0.901 116 S HN 0.530 nan 8.310 nan 0.000 0.447 117 K N -0.896 119.584 120.400 0.134 0.000 2.502 117 K HA 0.434 4.750 4.320 -0.007 0.000 0.257 117 K C -2.129 174.474 176.600 0.004 0.000 0.938 117 K CA -0.687 55.601 56.287 0.002 0.000 0.819 117 K CB 1.602 34.016 32.500 -0.144 0.000 1.333 117 K HN 0.089 nan 8.250 nan 0.000 0.434 118 Y N 3.231 123.383 120.300 -0.247 0.000 2.328 118 Y HA 0.485 5.031 4.550 -0.007 0.000 0.336 118 Y C -1.692 173.988 175.900 -0.367 0.000 0.960 118 Y CA -0.706 57.344 58.100 -0.085 0.000 1.134 118 Y CB 0.779 39.347 38.460 0.180 0.000 1.166 118 Y HN 0.438 nan 8.280 nan 0.000 0.464 119 F N 3.641 123.513 119.950 -0.130 0.000 2.508 119 F HA 0.519 5.042 4.527 -0.006 0.000 0.325 119 F C -0.243 175.490 175.800 -0.112 0.000 1.090 119 F CA -0.812 57.115 58.000 -0.120 0.000 0.945 119 F CB 1.821 40.767 39.000 -0.091 0.000 1.156 119 F HN 0.365 nan 8.300 nan 0.000 0.463 120 E N 1.682 121.922 120.200 0.066 0.000 2.222 120 E HA 0.649 4.994 4.350 -0.007 0.000 0.267 120 E C -1.443 175.178 176.600 0.035 0.000 0.884 120 E CA -0.929 55.512 56.400 0.069 0.000 0.764 120 E CB 2.966 32.723 29.700 0.095 0.000 1.169 120 E HN 0.266 nan 8.360 nan 0.000 0.413 121 V N 2.712 122.640 119.914 0.024 0.000 2.495 121 V HA 0.466 4.582 4.120 -0.007 0.000 0.298 121 V C -0.320 175.751 176.094 -0.037 0.000 1.031 121 V CA -0.585 61.706 62.300 -0.014 0.000 0.871 121 V CB 1.824 33.626 31.823 -0.035 0.000 0.988 121 V HN 0.707 nan 8.190 nan 0.000 0.432 122 D N 1.379 121.749 120.400 -0.050 0.000 2.643 122 D HA 0.394 5.029 4.640 -0.007 0.000 0.283 122 D C -0.756 175.496 176.300 -0.079 0.000 1.242 122 D CA -0.580 53.373 54.000 -0.078 0.000 0.863 122 D CB 2.039 42.842 40.800 0.005 0.000 1.382 122 D HN 0.249 nan 8.370 nan 0.000 0.444 123 F N 0.990 120.916 119.950 -0.039 0.000 2.642 123 F HA 0.011 4.534 4.527 -0.007 0.000 0.371 123 F C -1.001 174.765 175.800 -0.056 0.000 1.120 123 F CA -0.679 57.288 58.000 -0.055 0.000 1.331 123 F CB 0.348 39.307 39.000 -0.068 0.000 1.044 123 F HN 0.295 nan 8.300 nan 0.000 0.594 124 P HA -0.269 nan 4.420 nan 0.000 0.216 124 P C 1.707 178.994 177.300 -0.022 0.000 1.157 124 P CA 1.633 64.713 63.100 -0.034 0.000 0.880 124 P CB 0.076 31.610 31.700 -0.276 0.000 0.791 125 M N -1.789 117.797 119.600 -0.024 0.000 2.229 125 M HA -0.079 4.396 4.480 -0.007 0.000 0.264 125 M C 1.948 178.275 176.300 0.045 0.000 1.063 125 M CA 1.285 56.582 55.300 -0.006 0.000 1.114 125 M CB -1.356 31.212 32.600 -0.053 0.000 1.387 125 M HN -0.068 nan 8.290 nan 0.000 0.420 126 I N -0.721 119.893 120.570 0.074 0.000 2.252 126 I HA -0.179 3.986 4.170 -0.007 0.000 0.245 126 I C 2.456 178.623 176.117 0.084 0.000 1.102 126 I CA 0.984 62.330 61.300 0.077 0.000 1.385 126 I CB -1.402 36.656 38.000 0.097 0.000 1.064 126 I HN 0.045 nan 8.210 nan 0.000 0.414 127 V N 0.978 120.951 119.914 0.097 0.000 2.332 127 V HA -0.281 3.835 4.120 -0.007 0.000 0.248 127 V C 2.590 178.772 176.094 0.147 0.000 1.055 127 V CA 2.312 64.680 62.300 0.112 0.000 1.038 127 V CB -1.173 30.714 31.823 0.108 0.000 0.651 127 V HN 0.435 nan 8.190 nan 0.000 0.450 128 T N -0.014 114.637 114.554 0.162 0.000 2.684 128 T HA -0.268 4.078 4.350 -0.007 0.000 0.267 128 T C 2.046 176.850 174.700 0.174 0.000 1.036 128 T CA 1.976 64.185 62.100 0.182 0.000 1.148 128 T CB -0.312 68.666 68.868 0.184 0.000 0.863 128 T HN 0.389 nan 8.240 nan 0.000 0.436 129 R N 1.606 122.189 120.500 0.138 0.000 2.083 129 R HA -0.052 4.283 4.340 -0.007 0.000 0.237 129 R C 2.252 178.686 176.300 0.223 0.000 1.137 129 R CA 1.871 58.061 56.100 0.150 0.000 0.951 129 R CB -0.372 29.986 30.300 0.096 0.000 0.851 129 R HN 0.341 nan 8.270 nan 0.000 0.434 130 K N -0.102 120.413 120.400 0.192 0.000 2.057 130 K HA -0.071 4.245 4.320 -0.007 0.000 0.207 130 K C 2.005 178.824 176.600 0.365 0.000 1.049 130 K CA 1.587 58.030 56.287 0.259 0.000 0.931 130 K CB -0.109 32.471 32.500 0.134 0.000 0.714 130 K HN 0.237 nan 8.250 nan 0.000 0.440 131 L N -0.371 121.013 121.223 0.269 0.000 2.056 131 L HA -0.191 4.144 4.340 -0.007 0.000 0.207 131 L C 2.501 179.503 176.870 0.220 0.000 1.078 131 L CA 1.558 56.540 54.840 0.236 0.000 0.749 131 L CB -0.679 41.484 42.059 0.173 0.000 0.901 131 L HN 0.382 nan 8.230 nan 0.000 0.433 132 H N -0.085 119.070 119.070 0.142 0.000 2.352 132 H HA -0.158 4.393 4.556 -0.007 0.000 0.299 132 H C 2.444 177.834 175.328 0.103 0.000 1.097 132 H CA 1.949 58.061 56.048 0.107 0.000 1.311 132 H CB 0.187 30.005 29.762 0.093 0.000 1.377 132 H HN 0.144 nan 8.280 nan 0.000 0.504 133 S N -0.454 115.374 115.700 0.213 0.000 2.368 133 S HA -0.099 4.366 4.470 -0.007 0.000 0.224 133 S C 2.242 176.816 174.600 -0.043 0.000 1.029 133 S CA 1.292 59.548 58.200 0.093 0.000 0.988 133 S CB -0.153 63.195 63.200 0.245 0.000 0.838 133 S HN 0.387 nan 8.310 nan 0.000 0.462 134 I N 1.405 122.028 120.570 0.089 0.000 2.226 134 I HA -0.189 3.976 4.170 -0.007 0.000 0.245 134 I C 2.507 178.618 176.117 -0.010 0.000 1.100 134 I CA 1.134 62.466 61.300 0.053 0.000 1.374 134 I CB -0.266 37.885 38.000 0.252 0.000 1.057 134 I HN 0.215 nan 8.210 nan 0.000 0.413 135 K N 0.453 120.843 120.400 -0.017 0.000 2.103 135 K HA -0.190 4.125 4.320 -0.007 0.000 0.207 135 K C 1.893 178.420 176.600 -0.121 0.000 1.048 135 K CA 1.616 57.864 56.287 -0.065 0.000 0.930 135 K CB -0.083 32.362 32.500 -0.091 0.000 0.716 135 K HN 0.377 nan 8.250 nan 0.000 0.444 136 C N 1.240 120.432 119.300 -0.180 0.000 2.626 136 C HA 0.213 4.669 4.460 -0.007 0.000 0.266 136 C C -0.067 174.836 174.990 -0.146 0.000 1.317 136 C CA -0.311 58.602 59.018 -0.175 0.000 1.716 136 C CB -0.439 27.171 27.740 -0.217 0.000 1.819 136 C HN 0.169 nan 8.230 nan 0.000 0.578 137 K N 0.672 120.971 120.400 -0.168 0.000 2.675 137 K HA 0.224 4.539 4.320 -0.007 0.000 0.224 137 K C -2.329 174.139 176.600 -0.221 0.000 1.003 137 K CA -1.390 54.753 56.287 -0.240 0.000 1.034 137 K CB 1.328 33.607 32.500 -0.368 0.000 1.218 137 K HN -0.120 nan 8.250 nan 0.000 0.507 138 P HA -0.132 nan 4.420 nan 0.000 0.218 138 P C -1.538 175.686 177.300 -0.127 0.000 1.146 138 P CA 1.026 64.061 63.100 -0.107 0.000 0.820 138 P CB -0.308 31.345 31.700 -0.077 0.000 0.778 139 P HA -0.085 nan 4.420 nan 0.000 0.225 139 P C 1.224 178.436 177.300 -0.147 0.000 1.148 139 P CA 1.132 64.093 63.100 -0.231 0.000 0.779 139 P CB -0.326 31.047 31.700 -0.545 0.000 0.780 140 L N -1.325 119.748 121.223 -0.249 0.000 2.221 140 L HA 0.002 4.337 4.340 -0.007 0.000 0.202 140 L C 2.382 179.392 176.870 0.234 0.000 1.074 140 L CA 1.527 56.255 54.840 -0.186 0.000 0.795 140 L CB -0.908 40.880 42.059 -0.453 0.000 0.960 140 L HN 0.039 nan 8.230 nan 0.000 0.458 141 S N -1.688 114.064 115.700 0.088 0.000 2.446 141 S HA -0.040 4.425 4.470 -0.007 0.000 0.225 141 S C 2.042 176.713 174.600 0.118 0.000 1.016 141 S CA 0.734 59.009 58.200 0.124 0.000 0.943 141 S CB 0.060 63.293 63.200 0.055 0.000 0.786 141 S HN 0.183 nan 8.310 nan 0.000 0.508 142 S N 3.455 119.210 115.700 0.093 0.000 2.348 142 S HA 0.031 4.497 4.470 -0.007 0.000 0.221 142 S C -0.687 173.979 174.600 0.109 0.000 1.033 142 S CA 1.585 59.834 58.200 0.083 0.000 1.010 142 S CB -1.262 61.972 63.200 0.056 0.000 0.891 142 S HN 0.499 nan 8.310 nan 0.000 0.442 143 P HA -0.055 nan 4.420 nan 0.000 0.215 143 P C 1.259 178.635 177.300 0.126 0.000 1.153 143 P CA 0.990 64.168 63.100 0.131 0.000 0.853 143 P CB -0.168 31.636 31.700 0.172 0.000 0.788 144 I N -1.319 119.337 120.570 0.144 0.000 2.163 144 I HA -0.237 3.929 4.170 -0.007 0.000 0.243 144 I C 2.346 178.514 176.117 0.085 0.000 1.085 144 I CA 1.467 62.805 61.300 0.063 0.000 1.347 144 I CB -0.665 37.331 38.000 -0.007 0.000 1.044 144 I HN -0.110 nan 8.210 nan 0.000 0.408 145 L N 0.229 121.513 121.223 0.102 0.000 2.156 145 L HA -0.164 4.172 4.340 -0.007 0.000 0.208 145 L C 2.605 179.556 176.870 0.136 0.000 1.095 145 L CA 1.003 55.927 54.840 0.139 0.000 0.770 145 L CB -0.552 41.574 42.059 0.112 0.000 0.914 145 L HN 0.331 nan 8.230 nan 0.000 0.439 146 E N 1.103 121.364 120.200 0.100 0.000 2.085 146 E HA -0.238 4.107 4.350 -0.007 0.000 0.194 146 E C 1.979 178.628 176.600 0.083 0.000 0.994 146 E CA 1.342 57.788 56.400 0.077 0.000 0.801 146 E CB -0.042 29.695 29.700 0.061 0.000 0.743 146 E HN 0.511 nan 8.360 nan 0.000 0.453 147 L N 0.373 121.658 121.223 0.104 0.000 2.591 147 L HA 0.123 4.459 4.340 -0.007 0.000 0.228 147 L C 1.030 177.992 176.870 0.154 0.000 1.133 147 L CA -0.330 54.574 54.840 0.108 0.000 0.880 147 L CB -0.130 41.997 42.059 0.113 0.000 1.033 147 L HN 0.151 nan 8.230 nan 0.000 0.450 148 H N -0.307 118.783 119.070 0.033 0.000 2.508 148 H HA 0.136 4.686 4.556 -0.009 0.000 0.358 148 H C 1.243 176.584 175.328 0.022 0.000 1.212 148 H CA -0.413 55.650 56.048 0.024 0.000 1.356 148 H CB 1.330 31.106 29.762 0.023 0.000 1.525 148 H HN 0.001 nan 8.280 nan 0.000 0.578 149 S N 0.528 115.896 115.700 -0.554 0.000 2.548 149 S HA 0.190 4.656 4.470 -0.007 0.000 0.215 149 S C 0.125 174.486 174.600 -0.398 0.000 0.976 149 S CA -0.154 57.822 58.200 -0.374 0.000 0.908 149 S CB 0.292 63.324 63.200 -0.280 0.000 0.781 149 S HN 0.645 nan 8.310 nan 0.000 0.519 150 E N 0.356 120.190 120.200 -0.610 0.000 2.378 150 E HA 0.378 4.724 4.350 -0.007 0.000 0.265 150 E C -0.943 175.646 176.600 -0.019 0.000 0.932 150 E CA -0.796 55.471 56.400 -0.222 0.000 0.795 150 E CB 1.120 30.736 29.700 -0.141 0.000 1.296 150 E HN -0.041 nan 8.360 nan 0.000 0.438 151 D N 0.159 120.576 120.400 0.027 0.000 2.349 151 D HA 0.095 4.731 4.640 -0.007 0.000 0.214 151 D C -0.454 175.895 176.300 0.081 0.000 1.063 151 D CA 0.549 54.583 54.000 0.057 0.000 0.847 151 D CB 0.556 41.374 40.800 0.029 0.000 0.933 151 D HN 0.130 nan 8.370 nan 0.000 0.513 152 T N 0.235 114.855 114.554 0.109 0.000 2.900 152 T HA 0.561 4.907 4.350 -0.007 0.000 0.295 152 T C -0.298 174.485 174.700 0.138 0.000 1.044 152 T CA -0.609 61.549 62.100 0.097 0.000 0.995 152 T CB 2.197 71.103 68.868 0.064 0.000 1.072 152 T HN -0.165 nan 8.240 nan 0.000 0.473 153 L N 2.644 123.915 121.223 0.081 0.000 2.333 153 L HA 0.433 4.769 4.340 -0.007 0.000 0.280 153 L C -0.052 176.837 176.870 0.032 0.000 1.004 153 L CA -1.083 53.782 54.840 0.042 0.000 0.820 153 L CB 1.710 43.765 42.059 -0.006 0.000 1.247 153 L HN 0.408 nan 8.230 nan 0.000 0.416 154 Q N 5.059 124.877 119.800 0.030 0.000 2.307 154 Q HA 0.288 4.623 4.340 -0.007 0.000 0.259 154 Q C -0.209 175.794 176.000 0.005 0.000 0.998 154 Q CA 0.406 56.221 55.803 0.020 0.000 0.923 154 Q CB 1.505 30.258 28.738 0.025 0.000 1.196 154 Q HN 0.627 nan 8.270 nan 0.000 0.416 155 M N 2.426 122.031 119.600 0.008 0.000 3.076 155 M HA 0.078 4.554 4.480 -0.007 0.000 0.296 155 M C -0.211 176.081 176.300 -0.012 0.000 1.185 155 M CA -0.613 54.691 55.300 0.007 0.000 0.932 155 M CB 0.108 32.725 32.600 0.028 0.000 1.288 155 M HN 0.371 nan 8.290 nan 0.000 0.536 156 D N 0.360 120.745 120.400 -0.025 0.000 2.382 156 D HA 0.329 4.964 4.640 -0.007 0.000 0.245 156 D C 1.009 177.238 176.300 -0.118 0.000 1.120 156 D CA 0.755 54.721 54.000 -0.056 0.000 0.890 156 D CB 0.853 41.631 40.800 -0.037 0.000 1.201 156 D HN 0.457 nan 8.370 nan 0.000 0.433 157 G N 3.078 111.741 108.800 -0.227 0.000 2.660 157 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.321 157 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.321 157 G C 0.195 174.766 174.900 -0.548 0.000 1.246 157 G CA 0.927 45.680 45.100 -0.578 0.000 1.000 157 G HN 0.866 nan 8.290 nan 0.000 0.550 158 H N -0.514 118.576 119.070 0.034 0.000 2.651 158 H HA 0.676 5.227 4.556 -0.008 0.000 0.241 158 H C 0.086 175.431 175.328 0.028 0.000 1.225 158 H CA -0.374 55.697 56.048 0.038 0.000 0.942 158 H CB 0.427 30.213 29.762 0.041 0.000 1.996 158 H HN 0.403 nan 8.280 nan 0.000 0.600 159 I N 1.801 122.406 120.570 0.058 0.000 2.619 159 I HA 0.199 4.364 4.170 -0.007 0.000 0.292 159 I C -1.318 174.799 176.117 0.000 0.000 1.100 159 I CA -1.068 60.250 61.300 0.029 0.000 1.043 159 I CB 3.241 41.255 38.000 0.022 0.000 1.239 159 I HN 0.156 nan 8.210 nan 0.000 0.420 160 L N 5.682 126.887 121.223 -0.030 0.000 2.343 160 L HA 0.557 4.893 4.340 -0.007 0.000 0.278 160 L C -1.621 175.174 176.870 -0.125 0.000 0.996 160 L CA -0.053 54.751 54.840 -0.059 0.000 0.831 160 L CB 1.430 43.470 42.059 -0.033 0.000 1.232 160 L HN 0.561 nan 8.230 nan 0.000 0.413 161 D N 3.169 123.505 120.400 -0.107 0.000 2.391 161 D HA 0.628 5.264 4.640 -0.007 0.000 0.245 161 D C -0.562 175.622 176.300 -0.193 0.000 1.069 161 D CA 0.177 54.102 54.000 -0.125 0.000 0.831 161 D CB 1.799 42.577 40.800 -0.037 0.000 1.204 161 D HN 0.656 nan 8.370 nan 0.000 0.503 162 S N 2.328 117.875 115.700 -0.254 0.000 2.732 162 S HA 0.371 4.836 4.470 -0.007 0.000 0.293 162 S C 0.992 175.537 174.600 -0.092 0.000 1.159 162 S CA -0.837 57.128 58.200 -0.391 0.000 0.847 162 S CB 1.782 64.638 63.200 -0.575 0.000 1.169 162 S HN 0.340 nan 8.310 nan 0.000 0.501 163 K N 0.050 120.549 120.400 0.165 0.000 2.032 163 K HA -0.041 4.275 4.320 -0.007 0.000 0.209 163 K C 1.359 177.981 176.600 0.036 0.000 1.048 163 K CA 1.323 57.702 56.287 0.154 0.000 0.927 163 K CB -0.052 32.579 32.500 0.219 0.000 0.712 163 K HN 0.447 nan 8.250 nan 0.000 0.441 164 R N -1.579 118.932 120.500 0.018 0.000 2.373 164 R HA 0.099 4.435 4.340 -0.007 0.000 0.221 164 R C -0.394 175.866 176.300 -0.067 0.000 0.893 164 R CA 0.070 56.186 56.100 0.027 0.000 1.049 164 R CB 0.372 30.760 30.300 0.147 0.000 1.119 164 R HN 0.167 nan 8.270 nan 0.000 0.535 165 Y N 0.249 120.295 120.300 -0.424 0.000 2.433 165 Y HA 0.601 5.149 4.550 -0.004 0.000 0.337 165 Y C -1.647 173.953 175.900 -0.499 0.000 1.026 165 Y CA -1.459 56.238 58.100 -0.672 0.000 1.037 165 Y CB 1.852 39.507 38.460 -1.343 0.000 1.245 165 Y HN 0.030 nan 8.280 nan 0.000 0.443 166 A N 4.816 127.076 122.820 -0.933 0.000 2.422 166 A HA 0.804 5.120 4.320 -0.007 0.000 0.302 166 A C -2.071 175.099 177.584 -0.691 0.000 1.041 166 A CA -0.681 50.962 52.037 -0.658 0.000 0.708 166 A CB 1.378 20.181 19.000 -0.328 0.000 1.257 166 A HN 0.557 nan 8.150 nan 0.000 0.414 167 V N 3.196 122.819 119.914 -0.485 0.000 2.407 167 V HA 0.485 4.600 4.120 -0.007 0.000 0.291 167 V C -0.604 175.440 176.094 -0.084 0.000 1.018 167 V CA -0.117 62.021 62.300 -0.269 0.000 0.842 167 V CB 1.092 32.803 31.823 -0.186 0.000 0.996 167 V HN 0.719 nan 8.190 nan 0.000 0.426 168 I N 3.681 124.237 120.570 -0.024 0.000 2.418 168 I HA 0.538 4.704 4.170 -0.007 0.000 0.287 168 I C 0.880 177.011 176.117 0.025 0.000 1.008 168 I CA -0.406 60.905 61.300 0.017 0.000 1.104 168 I CB 1.947 39.968 38.000 0.035 0.000 1.264 168 I HN 0.713 nan 8.210 nan 0.000 0.438 169 G N 5.056 113.892 108.800 0.059 0.000 2.360 169 G HA2 0.622 4.577 3.960 -0.007 0.000 0.279 169 G HA3 0.622 4.577 3.960 -0.007 0.000 0.279 169 G C -0.331 174.581 174.900 0.021 0.000 1.189 169 G CA 0.043 45.177 45.100 0.057 0.000 0.941 169 G HN 0.794 nan 8.290 nan 0.000 0.445 170 A N 2.499 125.298 122.820 -0.034 0.000 2.599 170 A HA 0.664 4.979 4.320 -0.007 0.000 0.290 170 A C -1.426 176.062 177.584 -0.159 0.000 1.101 170 A CA -0.705 51.290 52.037 -0.069 0.000 0.674 170 A CB 1.714 20.663 19.000 -0.086 0.000 1.277 170 A HN 0.529 nan 8.150 nan 0.000 0.419 171 D N 0.901 121.214 120.400 -0.144 0.000 2.329 171 D HA 0.405 5.041 4.640 -0.007 0.000 0.232 171 D C 0.835 176.997 176.300 -0.230 0.000 1.088 171 D CA -0.295 53.574 54.000 -0.220 0.000 0.835 171 D CB 1.182 41.959 40.800 -0.038 0.000 1.078 171 D HN 0.427 nan 8.370 nan 0.000 0.495 172 L N 3.295 124.340 121.223 -0.297 0.000 2.450 172 L HA -0.074 4.261 4.340 -0.007 0.000 0.224 172 L C 2.017 178.786 176.870 -0.168 0.000 1.149 172 L CA 0.772 55.477 54.840 -0.225 0.000 0.816 172 L CB -0.056 41.894 42.059 -0.181 0.000 0.932 172 L HN 0.221 nan 8.230 nan 0.000 0.449 173 R N -0.829 119.597 120.500 -0.124 0.000 2.310 173 R HA 0.007 4.343 4.340 -0.007 0.000 0.202 173 R C 0.185 176.434 176.300 -0.086 0.000 0.933 173 R CA 0.112 56.169 56.100 -0.072 0.000 1.054 173 R CB 0.026 30.317 30.300 -0.014 0.000 0.985 173 R HN 0.059 nan 8.270 nan 0.000 0.489 174 D N 0.597 120.924 120.400 -0.123 0.000 2.458 174 D HA 0.106 4.742 4.640 -0.007 0.000 0.258 174 D C 0.790 176.968 176.300 -0.204 0.000 1.134 174 D CA -0.212 53.715 54.000 -0.121 0.000 0.915 174 D CB 0.619 41.368 40.800 -0.084 0.000 1.028 174 D HN -0.003 nan 8.370 nan 0.000 0.508 175 L N 1.682 122.757 121.223 -0.247 0.000 2.141 175 L HA -0.145 4.190 4.340 -0.007 0.000 0.209 175 L C 2.465 179.121 176.870 -0.356 0.000 1.094 175 L CA 1.214 55.786 54.840 -0.446 0.000 0.763 175 L CB -0.335 41.472 42.059 -0.420 0.000 0.908 175 L HN 0.330 nan 8.230 nan 0.000 0.437 176 S N -0.750 114.848 115.700 -0.170 0.000 2.387 176 S HA -0.224 4.242 4.470 -0.007 0.000 0.226 176 S C 1.883 176.435 174.600 -0.081 0.000 1.026 176 S CA 1.059 59.207 58.200 -0.086 0.000 0.972 176 S CB -0.329 62.849 63.200 -0.036 0.000 0.814 176 S HN 0.513 nan 8.310 nan 0.000 0.477 177 E N 1.055 121.199 120.200 -0.093 0.000 2.058 177 E HA -0.206 4.139 4.350 -0.007 0.000 0.194 177 E C 2.129 178.667 176.600 -0.103 0.000 0.997 177 E CA 1.533 57.889 56.400 -0.075 0.000 0.801 177 E CB -0.379 29.282 29.700 -0.065 0.000 0.746 177 E HN 0.507 nan 8.360 nan 0.000 0.450 178 L N 1.828 122.934 121.223 -0.195 0.000 2.013 178 L HA -0.223 4.113 4.340 -0.007 0.000 0.212 178 L C 2.459 179.232 176.870 -0.162 0.000 1.073 178 L CA 2.620 57.309 54.840 -0.252 0.000 0.753 178 L CB -0.697 41.060 42.059 -0.505 0.000 0.890 178 L HN 0.274 nan 8.230 nan 0.000 0.432 179 E N -1.145 118.973 120.200 -0.137 0.000 2.072 179 E HA -0.217 4.128 4.350 -0.007 0.000 0.191 179 E C 1.918 178.561 176.600 0.071 0.000 0.985 179 E CA 1.043 57.517 56.400 0.124 0.000 0.801 179 E CB -0.047 29.832 29.700 0.298 0.000 0.750 179 E HN 0.521 nan 8.360 nan 0.000 0.452 180 E N 0.951 121.165 120.200 0.023 0.000 2.085 180 E HA -0.193 4.153 4.350 -0.007 0.000 0.194 180 E C 1.996 178.611 176.600 0.025 0.000 0.994 180 E CA 1.144 57.558 56.400 0.022 0.000 0.801 180 E CB -0.141 29.565 29.700 0.010 0.000 0.743 180 E HN 0.280 nan 8.360 nan 0.000 0.453 181 K N 0.303 120.712 120.400 0.014 0.000 2.103 181 K HA 0.006 4.321 4.320 -0.007 0.000 0.204 181 K C 2.389 179.016 176.600 0.044 0.000 1.052 181 K CA 0.445 56.748 56.287 0.025 0.000 0.945 181 K CB -0.085 32.423 32.500 0.013 0.000 0.722 181 K HN 0.025 nan 8.250 nan 0.000 0.443 182 L N 1.028 122.267 121.223 0.027 0.000 1.989 182 L HA -0.248 4.088 4.340 -0.007 0.000 0.211 182 L C 2.284 179.161 176.870 0.012 0.000 1.071 182 L CA 1.567 56.403 54.840 -0.007 0.000 0.749 182 L CB -0.302 41.740 42.059 -0.030 0.000 0.890 182 L HN 0.108 nan 8.230 nan 0.000 0.431 183 K N 0.300 120.717 120.400 0.030 0.000 2.097 183 K HA -0.209 4.107 4.320 -0.007 0.000 0.206 183 K C 1.975 178.615 176.600 0.067 0.000 1.049 183 K CA 1.591 57.903 56.287 0.041 0.000 0.933 183 K CB -0.078 32.442 32.500 0.033 0.000 0.717 183 K HN 0.343 nan 8.250 nan 0.000 0.442 184 K N -0.096 120.343 120.400 0.065 0.000 2.504 184 K HA -0.026 4.289 4.320 -0.007 0.000 0.195 184 K C 0.724 177.381 176.600 0.095 0.000 1.036 184 K CA 0.957 57.285 56.287 0.069 0.000 0.984 184 K CB 0.093 32.623 32.500 0.051 0.000 0.788 184 K HN 0.039 nan 8.250 nan 0.000 0.488 185 C N 2.294 121.679 119.300 0.141 0.000 2.435 185 C HA 0.243 4.699 4.460 -0.007 0.000 0.326 185 C C 0.239 175.408 174.990 0.298 0.000 1.328 185 C CA -0.504 58.638 59.018 0.206 0.000 1.741 185 C CB -2.183 25.722 27.740 0.275 0.000 1.998 185 C HN 0.761 nan 8.230 nan 0.000 0.585 186 N N 0.338 119.166 118.700 0.214 0.000 2.776 186 N HA -0.207 4.528 4.740 -0.007 0.000 0.249 186 N C -0.175 175.527 175.510 0.321 0.000 1.111 186 N CA 0.471 53.653 53.050 0.220 0.000 0.711 186 N CB -1.163 37.438 38.487 0.191 0.000 1.065 186 N HN 0.733 nan 8.380 nan 0.000 0.556 187 M N 0.530 120.251 119.600 0.200 0.000 2.188 187 M HA 0.145 4.621 4.480 -0.007 0.000 0.354 187 M C -0.024 176.323 176.300 0.079 0.000 1.342 187 M CA -0.220 55.089 55.300 0.014 0.000 1.117 187 M CB 0.318 32.654 32.600 -0.440 0.000 1.670 187 M HN 0.272 nan 8.290 nan 0.000 0.466 188 N N 3.368 122.153 118.700 0.142 0.000 2.501 188 N HA 0.159 4.894 4.740 -0.007 0.000 0.245 188 N C 0.490 176.101 175.510 0.168 0.000 0.974 188 N CA -0.272 52.855 53.050 0.127 0.000 0.941 188 N CB 1.212 39.780 38.487 0.135 0.000 1.122 188 N HN 0.744 nan 8.380 nan 0.000 0.507 189 T N 0.366 114.971 114.554 0.086 0.000 3.155 189 T HA -0.071 4.274 4.350 -0.007 0.000 0.264 189 T C 0.934 175.725 174.700 0.150 0.000 1.160 189 T CA 0.834 62.977 62.100 0.071 0.000 1.075 189 T CB -0.022 68.682 68.868 -0.272 0.000 0.921 189 T HN 0.451 nan 8.240 nan 0.000 0.533 190 Q N 0.227 120.095 119.800 0.114 0.000 2.424 190 Q HA 0.327 4.663 4.340 -0.007 0.000 0.204 190 Q C 0.690 176.762 176.000 0.120 0.000 0.933 190 Q CA 0.159 56.019 55.803 0.095 0.000 0.929 190 Q CB 0.179 28.951 28.738 0.057 0.000 1.037 190 Q HN 0.539 nan 8.270 nan 0.000 0.511 191 L N 2.959 124.275 121.223 0.155 0.000 2.350 191 L HA 0.267 4.602 4.340 -0.007 0.000 0.275 191 L C -2.155 174.802 176.870 0.146 0.000 1.099 191 L CA -2.094 52.829 54.840 0.139 0.000 0.808 191 L CB 0.806 42.955 42.059 0.150 0.000 1.149 191 L HN -0.159 nan 8.230 nan 0.000 0.442 192 P HA 0.010 nan 4.420 nan 0.000 0.262 192 P C -0.954 176.476 177.300 0.216 0.000 1.182 192 P CA 0.240 63.443 63.100 0.172 0.000 0.761 192 P CB 0.422 32.190 31.700 0.112 0.000 0.795 193 T N 3.743 118.327 114.554 0.049 0.000 2.879 193 T HA 0.420 4.766 4.350 -0.007 0.000 0.290 193 T C -0.734 173.726 174.700 -0.400 0.000 0.993 193 T CA -0.440 61.504 62.100 -0.259 0.000 0.975 193 T CB 0.744 69.040 68.868 -0.954 0.000 0.981 193 T HN 0.165 nan 8.240 nan 0.000 0.439 194 L N 5.067 125.934 121.223 -0.593 0.000 2.264 194 L HA 0.705 5.041 4.340 -0.007 0.000 0.289 194 L C -1.547 175.011 176.870 -0.520 0.000 1.044 194 L CA -0.333 54.011 54.840 -0.827 0.000 0.807 194 L CB 0.232 41.420 42.059 -1.451 0.000 1.192 194 L HN 0.504 nan 8.230 nan 0.000 0.425 195 L N 6.381 127.322 121.223 -0.470 0.000 2.334 195 L HA 0.605 4.940 4.340 -0.007 0.000 0.276 195 L C -0.533 175.857 176.870 -0.799 0.000 1.014 195 L CA -0.182 54.367 54.840 -0.485 0.000 0.815 195 L CB 1.744 43.650 42.059 -0.255 0.000 1.268 195 L HN 0.504 nan 8.230 nan 0.000 0.428 196 I N 2.201 122.402 120.570 -0.614 0.000 2.466 196 I HA 0.689 4.855 4.170 -0.007 0.000 0.289 196 I C -0.418 175.472 176.117 -0.379 0.000 1.026 196 I CA -0.612 60.370 61.300 -0.530 0.000 1.078 196 I CB 2.046 39.871 38.000 -0.292 0.000 1.249 196 I HN 0.665 nan 8.210 nan 0.000 0.429 197 A N 5.339 127.976 122.820 -0.304 0.000 2.360 197 A HA 0.481 4.797 4.320 -0.007 0.000 0.309 197 A C -0.502 177.132 177.584 0.084 0.000 1.311 197 A CA -0.417 51.617 52.037 -0.003 0.000 0.805 197 A CB 0.643 19.765 19.000 0.203 0.000 1.144 197 A HN 0.756 nan 8.150 nan 0.000 0.486 198 E N 1.898 122.154 120.200 0.093 0.000 2.121 198 E HA 0.419 4.765 4.350 -0.007 0.000 0.255 198 E C -0.593 176.137 176.600 0.217 0.000 0.906 198 E CA -0.373 56.117 56.400 0.150 0.000 0.745 198 E CB 0.437 30.160 29.700 0.038 0.000 1.155 198 E HN 0.823 nan 8.360 nan 0.000 0.424 199 C N 3.410 122.890 119.300 0.300 0.000 4.454 199 C HA -0.133 4.322 4.460 -0.007 0.000 0.301 199 C C 1.192 176.376 174.990 0.323 0.000 1.366 199 C CA 0.377 59.574 59.018 0.298 0.000 2.016 199 C CB -2.341 25.602 27.740 0.338 0.000 1.253 199 C HN 0.694 nan 8.230 nan 0.000 0.770 200 V N -0.975 119.100 119.914 0.269 0.000 3.219 200 V HA 0.044 4.160 4.120 -0.007 0.000 0.240 200 V C 1.918 178.179 176.094 0.278 0.000 1.222 200 V CA 1.214 63.719 62.300 0.341 0.000 1.181 200 V CB -0.130 31.817 31.823 0.207 0.000 0.941 200 V HN 0.624 nan 8.190 nan 0.000 0.471 201 L N 0.241 121.560 121.223 0.160 0.000 2.275 201 L HA -0.073 4.262 4.340 -0.007 0.000 0.215 201 L C 2.467 179.353 176.870 0.027 0.000 1.119 201 L CA 1.018 55.920 54.840 0.104 0.000 0.790 201 L CB -0.478 41.635 42.059 0.090 0.000 0.919 201 L HN 0.326 nan 8.230 nan 0.000 0.443 202 V N -0.991 118.876 119.914 -0.078 0.000 2.759 202 V HA -0.263 3.852 4.120 -0.007 0.000 0.256 202 V C 1.897 177.841 176.094 -0.251 0.000 1.080 202 V CA 1.475 63.644 62.300 -0.218 0.000 1.101 202 V CB -0.439 31.162 31.823 -0.370 0.000 0.698 202 V HN 0.385 nan 8.190 nan 0.000 0.477 203 Y N 0.857 121.197 120.300 0.067 0.000 2.529 203 Y HA 0.311 4.856 4.550 -0.008 0.000 0.290 203 Y C 1.060 177.004 175.900 0.074 0.000 1.177 203 Y CA 0.441 58.590 58.100 0.082 0.000 1.305 203 Y CB -0.332 38.198 38.460 0.117 0.000 1.047 203 Y HN 0.399 nan 8.280 nan 0.000 0.522 204 M N -1.576 118.110 119.600 0.143 0.000 2.761 204 M HA 0.570 5.045 4.480 -0.007 0.000 0.305 204 M C 0.141 176.471 176.300 0.050 0.000 1.235 204 M CA -1.084 54.275 55.300 0.099 0.000 0.850 204 M CB 1.427 34.078 32.600 0.085 0.000 1.744 204 M HN -0.038 nan 8.290 nan 0.000 0.480 205 T N -2.066 112.512 114.554 0.040 0.000 2.802 205 T HA 0.271 4.616 4.350 -0.007 0.000 0.305 205 T C -2.144 172.564 174.700 0.013 0.000 1.053 205 T CA -0.951 61.162 62.100 0.021 0.000 1.058 205 T CB -0.065 68.815 68.868 0.019 0.000 0.988 205 T HN 0.538 nan 8.240 nan 0.000 0.539 206 P HA -0.023 nan 4.420 nan 0.000 0.217 206 P C 1.473 178.776 177.300 0.004 0.000 1.150 206 P CA 0.922 64.021 63.100 -0.002 0.000 0.832 206 P CB 0.069 31.764 31.700 -0.008 0.000 0.787 207 E N -0.019 120.185 120.200 0.006 0.000 2.051 207 E HA -0.241 4.105 4.350 -0.007 0.000 0.192 207 E C 2.087 178.695 176.600 0.014 0.000 0.991 207 E CA 1.304 57.709 56.400 0.009 0.000 0.799 207 E CB -0.359 29.345 29.700 0.008 0.000 0.748 207 E HN 0.230 nan 8.360 nan 0.000 0.449 208 Q N -0.114 119.695 119.800 0.016 0.000 2.084 208 Q HA -0.166 4.169 4.340 -0.007 0.000 0.202 208 Q C 2.420 178.435 176.000 0.025 0.000 0.978 208 Q CA 1.989 57.803 55.803 0.017 0.000 0.844 208 Q CB -0.087 28.663 28.738 0.021 0.000 0.898 208 Q HN 0.357 nan 8.270 nan 0.000 0.426 209 S N 0.522 116.239 115.700 0.028 0.000 2.371 209 S HA -0.055 4.410 4.470 -0.007 0.000 0.224 209 S C 2.217 176.830 174.600 0.022 0.000 1.029 209 S CA 0.710 58.931 58.200 0.034 0.000 0.978 209 S CB -0.409 62.809 63.200 0.030 0.000 0.833 209 S HN 0.385 nan 8.310 nan 0.000 0.466 210 A N 3.331 126.159 122.820 0.013 0.000 1.892 210 A HA -0.196 4.119 4.320 -0.007 0.000 0.218 210 A C 2.110 179.720 177.584 0.042 0.000 1.188 210 A CA 1.998 54.044 52.037 0.015 0.000 0.631 210 A CB -1.064 17.942 19.000 0.010 0.000 0.822 210 A HN 0.554 nan 8.150 nan 0.000 0.447 211 N N -0.387 118.341 118.700 0.046 0.000 2.166 211 N HA -0.115 4.620 4.740 -0.007 0.000 0.186 211 N C 1.508 177.093 175.510 0.125 0.000 1.019 211 N CA 1.306 54.398 53.050 0.069 0.000 0.856 211 N CB -0.587 37.924 38.487 0.040 0.000 0.993 211 N HN 0.412 nan 8.380 nan 0.000 0.426 212 L N 1.181 122.470 121.223 0.110 0.000 1.994 212 L HA -0.034 4.302 4.340 -0.007 0.000 0.208 212 L C 1.970 179.018 176.870 0.296 0.000 1.071 212 L CA 1.374 56.330 54.840 0.194 0.000 0.745 212 L CB -0.765 41.386 42.059 0.154 0.000 0.892 212 L HN 0.119 nan 8.230 nan 0.000 0.431 213 L N -0.578 120.718 121.223 0.122 0.000 2.079 213 L HA -0.259 4.076 4.340 -0.007 0.000 0.210 213 L C 2.652 179.672 176.870 0.250 0.000 1.081 213 L CA 1.749 56.620 54.840 0.051 0.000 0.752 213 L CB -0.679 41.312 42.059 -0.114 0.000 0.896 213 L HN 0.367 nan 8.230 nan 0.000 0.433 214 K N -0.275 120.223 120.400 0.164 0.000 2.025 214 K HA -0.250 4.065 4.320 -0.007 0.000 0.207 214 K C 2.148 178.803 176.600 0.091 0.000 1.049 214 K CA 1.633 57.972 56.287 0.087 0.000 0.933 214 K CB -0.352 32.186 32.500 0.064 0.000 0.714 214 K HN 0.264 nan 8.250 nan 0.000 0.438 215 W N 1.500 122.804 121.300 0.007 0.000 2.318 215 W HA -0.293 4.362 4.660 -0.008 0.000 0.313 215 W C 1.902 178.445 176.519 0.040 0.000 1.221 215 W CA 2.732 60.078 57.345 0.002 0.000 1.266 215 W CB -0.554 28.919 29.460 0.022 0.000 1.150 215 W HN 0.204 nan 8.180 nan 0.000 0.496 216 A N 0.845 123.792 122.820 0.211 0.000 1.883 216 A HA -0.123 4.192 4.320 -0.007 0.000 0.217 216 A C 2.132 179.678 177.584 -0.065 0.000 1.186 216 A CA 2.956 55.075 52.037 0.137 0.000 0.624 216 A CB -1.636 17.830 19.000 0.776 0.000 0.822 216 A HN 0.543 nan 8.150 nan 0.000 0.444 217 A N -0.200 122.422 122.820 -0.330 0.000 1.898 217 A HA -0.162 4.154 4.320 -0.007 0.000 0.216 217 A C 1.903 179.169 177.584 -0.530 0.000 1.181 217 A CA 1.759 53.249 52.037 -0.910 0.000 0.620 217 A CB -0.576 17.673 19.000 -1.252 0.000 0.819 217 A HN 0.522 nan 8.150 nan 0.000 0.442 218 N N 0.354 118.811 118.700 -0.405 0.000 2.309 218 N HA -0.058 4.677 4.740 -0.007 0.000 0.182 218 N C 1.657 176.900 175.510 -0.445 0.000 1.018 218 N CA 1.450 54.292 53.050 -0.347 0.000 0.876 218 N CB -0.251 38.092 38.487 -0.240 0.000 0.972 218 N HN 0.454 nan 8.380 nan 0.000 0.434 219 S N -0.563 114.723 115.700 -0.690 0.000 2.496 219 S HA 0.149 4.615 4.470 -0.007 0.000 0.224 219 S C -0.000 173.935 174.600 -1.108 0.000 0.996 219 S CA 0.351 57.953 58.200 -0.997 0.000 0.927 219 S CB 0.101 62.379 63.200 -1.537 0.000 0.774 219 S HN 0.129 nan 8.310 nan 0.000 0.524 220 F N 0.761 120.523 119.950 -0.314 0.000 2.540 220 F HA 0.425 4.949 4.527 -0.005 0.000 0.317 220 F C 1.057 176.751 175.800 -0.178 0.000 1.104 220 F CA -1.226 56.654 58.000 -0.201 0.000 0.913 220 F CB 1.479 40.391 39.000 -0.147 0.000 1.170 220 F HN -0.123 nan 8.300 nan 0.000 0.450 221 E N 1.615 121.846 120.200 0.052 0.000 2.152 221 E HA 0.042 4.387 4.350 -0.007 0.000 0.192 221 E C -0.074 176.559 176.600 0.055 0.000 0.983 221 E CA 0.774 57.182 56.400 0.012 0.000 0.818 221 E CB 0.409 30.112 29.700 0.004 0.000 0.758 221 E HN 0.523 nan 8.360 nan 0.000 0.467 222 R N -0.328 120.245 120.500 0.122 0.000 2.476 222 R HA 0.673 5.009 4.340 -0.007 0.000 0.305 222 R C -1.245 175.160 176.300 0.175 0.000 0.965 222 R CA -0.421 55.760 56.100 0.136 0.000 0.867 222 R CB 2.215 32.587 30.300 0.120 0.000 1.176 222 R HN -0.003 nan 8.270 nan 0.000 0.447 223 A N 2.984 125.941 122.820 0.229 0.000 2.605 223 A HA 0.672 4.988 4.320 -0.007 0.000 0.294 223 A C -1.604 176.267 177.584 0.477 0.000 1.062 223 A CA -0.733 51.468 52.037 0.273 0.000 0.682 223 A CB 2.125 21.268 19.000 0.238 0.000 1.278 223 A HN 0.689 nan 8.150 nan 0.000 0.410 224 M N 1.103 120.867 119.600 0.272 0.000 2.501 224 M HA 0.806 5.282 4.480 -0.007 0.000 0.293 224 M C -2.213 173.989 176.300 -0.163 0.000 1.192 224 M CA -0.637 54.729 55.300 0.111 0.000 0.886 224 M CB 1.908 34.472 32.600 -0.061 0.000 1.710 224 M HN 0.788 nan 8.290 nan 0.000 0.457 225 F N 3.889 123.488 119.950 -0.585 0.000 2.540 225 F HA 0.692 5.216 4.527 -0.005 0.000 0.317 225 F C -1.524 174.089 175.800 -0.313 0.000 1.104 225 F CA -0.567 57.074 58.000 -0.598 0.000 0.913 225 F CB 1.449 39.770 39.000 -1.132 0.000 1.170 225 F HN 0.421 nan 8.300 nan 0.000 0.450 226 I N 4.682 125.042 120.570 -0.350 0.000 2.406 226 I HA 0.305 4.470 4.170 -0.007 0.000 0.290 226 I C -1.102 175.006 176.117 -0.015 0.000 0.999 226 I CA -0.748 60.510 61.300 -0.070 0.000 1.124 226 I CB 1.811 39.734 38.000 -0.129 0.000 1.289 226 I HN 0.488 nan 8.210 nan 0.000 0.441 227 N N 5.971 124.785 118.700 0.190 0.000 2.442 227 N HA 0.283 5.018 4.740 -0.007 0.000 0.274 227 N C -1.709 173.914 175.510 0.188 0.000 1.002 227 N CA -0.413 52.769 53.050 0.220 0.000 0.910 227 N CB 1.014 39.642 38.487 0.235 0.000 1.244 227 N HN 0.452 nan 8.380 nan 0.000 0.492 228 Y N 2.450 122.788 120.300 0.064 0.000 2.328 228 Y HA 0.528 5.074 4.550 -0.006 0.000 0.336 228 Y C -0.770 175.180 175.900 0.082 0.000 0.960 228 Y CA -0.349 57.785 58.100 0.056 0.000 1.134 228 Y CB 0.964 39.432 38.460 0.014 0.000 1.166 228 Y HN 0.465 nan 8.280 nan 0.000 0.464 229 E N 3.959 123.938 120.200 -0.368 0.000 2.412 229 E HA 0.133 4.479 4.350 -0.007 0.000 0.279 229 E C -1.627 174.804 176.600 -0.281 0.000 0.984 229 E CA -1.225 55.064 56.400 -0.185 0.000 0.788 229 E CB 2.382 32.018 29.700 -0.106 0.000 1.277 229 E HN 0.632 nan 8.360 nan 0.000 0.455 230 Q N 0.991 120.657 119.800 -0.222 0.000 2.364 230 Q HA 0.156 4.492 4.340 -0.007 0.000 0.267 230 Q C -0.635 175.181 176.000 -0.307 0.000 0.999 230 Q CA -0.062 55.457 55.803 -0.474 0.000 0.886 230 Q CB 1.007 29.462 28.738 -0.473 0.000 1.243 230 Q HN 0.219 nan 8.270 nan 0.000 0.415 231 V N 5.844 125.578 119.914 -0.301 0.000 2.313 231 V HA 0.068 4.184 4.120 -0.007 0.000 0.252 231 V C 0.354 176.372 176.094 -0.127 0.000 1.112 231 V CA -0.378 61.815 62.300 -0.178 0.000 0.984 231 V CB 0.016 31.745 31.823 -0.156 0.000 1.157 231 V HN 0.692 nan 8.190 nan 0.000 0.493 232 N N 3.012 121.641 118.700 -0.119 0.000 2.327 232 N HA 0.112 4.848 4.740 -0.007 0.000 0.257 232 N C 0.447 175.920 175.510 -0.061 0.000 1.281 232 N CA -0.433 52.561 53.050 -0.093 0.000 0.942 232 N CB 0.560 38.990 38.487 -0.095 0.000 1.199 232 N HN 0.806 nan 8.380 nan 0.000 0.532 233 E N -0.221 119.948 120.200 -0.052 0.000 2.708 233 E HA 0.236 4.581 4.350 -0.007 0.000 0.260 233 E C 0.726 177.303 176.600 -0.039 0.000 0.937 233 E CA 0.092 56.469 56.400 -0.038 0.000 0.953 233 E CB -0.251 29.427 29.700 -0.036 0.000 0.915 233 E HN 0.688 nan 8.360 nan 0.000 0.487 260 S N -0.427 115.236 115.700 -0.062 0.000 2.588 260 S HA 0.408 4.873 4.470 -0.007 0.000 0.269 260 S C 0.436 174.995 174.600 -0.067 0.000 1.157 260 S CA -1.087 57.075 58.200 -0.064 0.000 0.824 260 S CB 0.703 63.871 63.200 -0.052 0.000 1.126 260 S HN 0.492 nan 8.310 nan 0.000 0.464 261 L N 0.756 121.938 121.223 -0.067 0.000 2.081 261 L HA -0.124 4.212 4.340 -0.007 0.000 0.212 261 L C 2.563 179.390 176.870 -0.070 0.000 1.080 261 L CA 1.560 56.358 54.840 -0.070 0.000 0.754 261 L CB -0.641 41.380 42.059 -0.063 0.000 0.893 261 L HN 0.737 nan 8.230 nan 0.000 0.433 262 E N 0.013 120.178 120.200 -0.059 0.000 2.106 262 E HA -0.157 4.188 4.350 -0.007 0.000 0.192 262 E C 2.396 178.964 176.600 -0.054 0.000 0.984 262 E CA 1.587 57.954 56.400 -0.055 0.000 0.806 262 E CB -0.159 29.515 29.700 -0.043 0.000 0.750 262 E HN 0.545 nan 8.360 nan 0.000 0.458 263 S N 0.686 116.355 115.700 -0.051 0.000 2.402 263 S HA -0.122 4.343 4.470 -0.007 0.000 0.229 263 S C 1.861 176.428 174.600 -0.055 0.000 1.021 263 S CA 0.635 58.806 58.200 -0.048 0.000 0.974 263 S CB -0.028 63.146 63.200 -0.044 0.000 0.800 263 S HN 0.074 nan 8.310 nan 0.000 0.484 264 Q N 1.509 121.270 119.800 -0.065 0.000 2.050 264 Q HA 0.003 4.338 4.340 -0.007 0.000 0.202 264 Q C 2.181 178.130 176.000 -0.086 0.000 0.980 264 Q CA 1.450 57.208 55.803 -0.074 0.000 0.840 264 Q CB -0.377 28.314 28.738 -0.078 0.000 0.898 264 Q HN 0.651 nan 8.270 nan 0.000 0.424 265 K N 0.571 120.915 120.400 -0.093 0.000 2.032 265 K HA -0.206 4.109 4.320 -0.007 0.000 0.209 265 K C 2.032 178.590 176.600 -0.070 0.000 1.048 265 K CA 1.455 57.680 56.287 -0.104 0.000 0.927 265 K CB -0.065 32.372 32.500 -0.105 0.000 0.712 265 K HN 0.030 nan 8.250 nan 0.000 0.441 266 E N 1.045 121.213 120.200 -0.053 0.000 2.150 266 E HA -0.163 4.183 4.350 -0.007 0.000 0.193 266 E C 1.869 178.455 176.600 -0.024 0.000 0.985 266 E CA 1.199 57.580 56.400 -0.032 0.000 0.814 266 E CB -0.002 29.681 29.700 -0.029 0.000 0.752 266 E HN 0.125 nan 8.360 nan 0.000 0.466 267 R N -0.352 120.125 120.500 -0.038 0.000 2.105 267 R HA -0.132 4.204 4.340 -0.007 0.000 0.239 267 R C 2.158 178.443 176.300 -0.026 0.000 1.135 267 R CA 1.562 57.641 56.100 -0.036 0.000 0.967 267 R CB -0.220 30.048 30.300 -0.054 0.000 0.861 267 R HN 0.271 nan 8.270 nan 0.000 0.442 268 L N 0.074 121.268 121.223 -0.048 0.000 2.049 268 L HA -0.111 4.224 4.340 -0.007 0.000 0.203 268 L C 2.358 179.313 176.870 0.142 0.000 1.074 268 L CA 0.901 55.731 54.840 -0.016 0.000 0.749 268 L CB -0.385 41.566 42.059 -0.179 0.000 0.907 268 L HN 0.170 nan 8.230 nan 0.000 0.439 269 L N -0.214 121.053 121.223 0.074 0.000 2.127 269 L HA -0.213 4.122 4.340 -0.007 0.000 0.211 269 L C 2.667 179.575 176.870 0.063 0.000 1.089 269 L CA 1.591 56.481 54.840 0.083 0.000 0.757 269 L CB -0.687 41.391 42.059 0.031 0.000 0.899 269 L HN 0.418 nan 8.230 nan 0.000 0.434 270 S N -1.715 114.010 115.700 0.042 0.000 2.562 270 S HA -0.034 4.431 4.470 -0.007 0.000 0.221 270 S C 1.044 175.661 174.600 0.028 0.000 0.975 270 S CA 0.373 58.586 58.200 0.023 0.000 0.918 270 S CB -0.363 62.842 63.200 0.008 0.000 0.772 270 S HN 0.453 nan 8.310 nan 0.000 0.531 271 N N 0.798 119.537 118.700 0.065 0.000 2.389 271 N HA 0.468 5.203 4.740 -0.007 0.000 0.260 271 N C 0.651 176.170 175.510 0.016 0.000 1.191 271 N CA 0.307 53.394 53.050 0.061 0.000 0.885 271 N CB 0.933 39.472 38.487 0.085 0.000 1.162 271 N HN 0.477 nan 8.380 nan 0.000 0.512 272 G N -0.555 108.228 108.800 -0.028 0.000 2.159 272 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.227 272 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.227 272 G C -0.420 174.316 174.900 -0.273 0.000 0.986 272 G CA -0.659 44.339 45.100 -0.169 0.000 0.651 272 G HN 0.243 nan 8.290 nan 0.000 0.523 273 W N 0.604 121.883 121.300 -0.034 0.000 2.313 273 W HA 0.670 5.325 4.660 -0.008 0.000 0.328 273 W C 1.303 177.814 176.519 -0.014 0.000 1.197 273 W CA -0.277 57.057 57.345 -0.018 0.000 1.235 273 W CB 0.745 30.189 29.460 -0.027 0.000 1.158 273 W HN 0.145 nan 8.180 nan 0.000 0.578 274 E N 0.080 120.400 120.200 0.201 0.000 2.251 274 E HA -0.005 4.341 4.350 -0.007 0.000 0.194 274 E C 0.706 177.370 176.600 0.108 0.000 0.964 274 E CA 0.643 57.109 56.400 0.112 0.000 0.868 274 E CB 0.392 30.136 29.700 0.073 0.000 0.828 274 E HN 0.389 nan 8.360 nan 0.000 0.481 275 T N -1.554 113.086 114.554 0.143 0.000 2.916 275 T HA 0.796 5.142 4.350 -0.007 0.000 0.292 275 T C -0.848 173.862 174.700 0.015 0.000 1.055 275 T CA -0.790 61.350 62.100 0.066 0.000 1.009 275 T CB 2.277 71.184 68.868 0.065 0.000 1.118 275 T HN 0.027 nan 8.240 nan 0.000 0.497 276 A N 1.455 124.217 122.820 -0.098 0.000 2.566 276 A HA 0.811 5.126 4.320 -0.007 0.000 0.297 276 A C -0.474 176.885 177.584 -0.376 0.000 1.059 276 A CA -0.833 51.062 52.037 -0.236 0.000 0.691 276 A CB 1.327 20.229 19.000 -0.163 0.000 1.282 276 A HN 1.453 nan 8.150 nan 0.000 0.401 277 S N -0.162 115.113 115.700 -0.710 0.000 2.661 277 S HA 0.995 5.461 4.470 -0.007 0.000 0.285 277 S C -0.427 173.719 174.600 -0.757 0.000 1.138 277 S CA -0.309 57.426 58.200 -0.775 0.000 0.855 277 S CB 1.918 64.540 63.200 -0.965 0.000 1.136 277 S HN 2.411 nan 8.310 nan 0.000 0.484 278 A N 0.473 123.023 122.820 -0.450 0.000 2.555 278 A HA 0.723 5.038 4.320 -0.007 0.000 0.297 278 A C -1.560 175.988 177.584 -0.060 0.000 1.060 278 A CA -0.613 51.302 52.037 -0.204 0.000 0.710 278 A CB 1.205 20.118 19.000 -0.145 0.000 1.282 278 A HN 0.851 nan 8.150 nan 0.000 0.399 279 V N 2.133 122.060 119.914 0.022 0.000 2.876 279 V HA 0.497 4.613 4.120 -0.007 0.000 0.312 279 V C -0.573 175.510 176.094 -0.020 0.000 1.085 279 V CA -0.310 61.999 62.300 0.015 0.000 0.945 279 V CB 2.299 34.115 31.823 -0.011 0.000 1.017 279 V HN 1.167 nan 8.190 nan 0.000 0.428 280 D N 3.415 123.804 120.400 -0.018 0.000 2.344 280 D HA 0.157 4.793 4.640 -0.007 0.000 0.244 280 D C 0.850 177.153 176.300 0.005 0.000 1.134 280 D CA -0.483 53.505 54.000 -0.021 0.000 0.930 280 D CB 0.728 41.505 40.800 -0.038 0.000 1.175 280 D HN 0.275 nan 8.370 nan 0.000 0.437 281 M N 0.976 120.599 119.600 0.038 0.000 2.476 281 M HA 0.010 4.486 4.480 -0.007 0.000 0.262 281 M C 1.485 177.852 176.300 0.112 0.000 1.079 281 M CA 0.807 56.156 55.300 0.083 0.000 1.104 281 M CB -0.827 31.861 32.600 0.146 0.000 1.409 281 M HN 0.648 nan 8.290 nan 0.000 0.467 282 M N 0.525 120.176 119.600 0.085 0.000 2.236 282 M HA -0.065 4.411 4.480 -0.007 0.000 0.266 282 M C 1.741 178.125 176.300 0.139 0.000 1.070 282 M CA 1.663 57.027 55.300 0.108 0.000 1.137 282 M CB -0.239 32.392 32.600 0.052 0.000 1.378 282 M HN 0.235 nan 8.290 nan 0.000 0.426 283 E N -0.135 120.123 120.200 0.097 0.000 2.038 283 E HA -0.257 4.089 4.350 -0.007 0.000 0.195 283 E C 2.079 178.768 176.600 0.148 0.000 1.000 283 E CA 1.724 58.194 56.400 0.117 0.000 0.803 283 E CB -0.651 29.111 29.700 0.102 0.000 0.750 283 E HN 0.531 nan 8.360 nan 0.000 0.448 284 L N 0.306 121.572 121.223 0.071 0.000 2.012 284 L HA -0.263 4.072 4.340 -0.007 0.000 0.210 284 L C 2.558 179.520 176.870 0.153 0.000 1.073 284 L CA 1.562 56.423 54.840 0.036 0.000 0.748 284 L CB -0.307 41.655 42.059 -0.161 0.000 0.891 284 L HN 0.150 nan 8.230 nan 0.000 0.431 285 Y N 0.899 121.241 120.300 0.071 0.000 2.128 285 Y HA -0.339 4.207 4.550 -0.006 0.000 0.284 285 Y C 2.390 178.354 175.900 0.107 0.000 1.154 285 Y CA 2.195 60.354 58.100 0.098 0.000 1.149 285 Y CB -0.247 38.272 38.460 0.097 0.000 0.976 285 Y HN 0.347 nan 8.280 nan 0.000 0.505 286 N N 0.279 119.149 118.700 0.284 0.000 2.348 286 N HA -0.149 4.586 4.740 -0.007 0.000 0.185 286 N C 1.206 176.784 175.510 0.114 0.000 1.019 286 N CA 1.368 54.533 53.050 0.192 0.000 0.880 286 N CB -0.250 38.342 38.487 0.174 0.000 0.965 286 N HN 0.463 nan 8.380 nan 0.000 0.437 287 R N -0.184 120.397 120.500 0.134 0.000 2.362 287 R HA 0.245 4.580 4.340 -0.007 0.000 0.227 287 R C 0.101 176.457 176.300 0.093 0.000 0.905 287 R CA -0.262 55.922 56.100 0.138 0.000 1.067 287 R CB 0.326 30.782 30.300 0.260 0.000 1.078 287 R HN 0.134 nan 8.270 nan 0.000 0.516 288 L N 2.438 123.670 121.223 0.014 0.000 2.483 288 L HA 0.098 4.433 4.340 -0.007 0.000 0.275 288 L C -1.948 174.897 176.870 -0.041 0.000 1.220 288 L CA -1.629 53.180 54.840 -0.053 0.000 0.833 288 L CB 0.034 41.967 42.059 -0.210 0.000 1.102 288 L HN -0.235 nan 8.230 nan 0.000 0.490 289 P HA 0.026 nan 4.420 nan 0.000 0.266 289 P C -0.014 177.269 177.300 -0.028 0.000 1.195 289 P CA -0.224 62.873 63.100 -0.005 0.000 0.768 289 P CB 0.474 32.188 31.700 0.024 0.000 0.838 290 R N 2.708 123.199 120.500 -0.015 0.000 2.148 290 R HA -0.068 4.268 4.340 -0.007 0.000 0.227 290 R C 1.851 178.137 176.300 -0.025 0.000 1.103 290 R CA 1.501 57.589 56.100 -0.020 0.000 0.983 290 R CB -1.433 28.864 30.300 -0.006 0.000 0.874 290 R HN 0.524 nan 8.270 nan 0.000 0.451 291 A N 1.146 123.957 122.820 -0.016 0.000 1.929 291 A HA -0.107 4.208 4.320 -0.007 0.000 0.216 291 A C 1.985 179.550 177.584 -0.031 0.000 1.176 291 A CA 0.987 53.014 52.037 -0.016 0.000 0.628 291 A CB -0.104 18.895 19.000 -0.001 0.000 0.816 291 A HN 0.098 nan 8.150 nan 0.000 0.444 292 E N -0.005 120.177 120.200 -0.029 0.000 2.047 292 E HA -0.096 4.249 4.350 -0.007 0.000 0.191 292 E C 2.284 178.803 176.600 -0.135 0.000 0.987 292 E CA 1.336 57.707 56.400 -0.049 0.000 0.799 292 E CB -0.590 29.110 29.700 -0.000 0.000 0.752 292 E HN 0.369 nan 8.360 nan 0.000 0.449 293 V N 1.266 121.108 119.914 -0.120 0.000 2.287 293 V HA -0.250 3.865 4.120 -0.007 0.000 0.248 293 V C 2.460 178.499 176.094 -0.091 0.000 1.053 293 V CA 1.936 64.153 62.300 -0.139 0.000 1.027 293 V CB -0.729 31.014 31.823 -0.133 0.000 0.646 293 V HN 0.164 nan 8.190 nan 0.000 0.447 294 S N -0.749 114.912 115.700 -0.065 0.000 2.365 294 S HA -0.271 4.195 4.470 -0.007 0.000 0.225 294 S C 2.139 176.690 174.600 -0.082 0.000 1.039 294 S CA 2.054 60.223 58.200 -0.051 0.000 1.033 294 S CB -0.411 62.767 63.200 -0.036 0.000 0.887 294 S HN 0.537 nan 8.310 nan 0.000 0.447 295 R N 0.924 121.360 120.500 -0.107 0.000 2.070 295 R HA -0.125 4.210 4.340 -0.007 0.000 0.233 295 R C 2.397 178.569 176.300 -0.214 0.000 1.137 295 R CA 1.924 57.942 56.100 -0.136 0.000 0.945 295 R CB -0.467 29.761 30.300 -0.120 0.000 0.845 295 R HN 0.607 nan 8.270 nan 0.000 0.430 296 I N -1.597 118.799 120.570 -0.290 0.000 2.617 296 I HA -0.040 4.126 4.170 -0.007 0.000 0.256 296 I C 1.260 177.254 176.117 -0.207 0.000 1.167 296 I CA 1.339 62.407 61.300 -0.386 0.000 1.469 296 I CB -0.147 37.523 38.000 -0.550 0.000 1.098 296 I HN 0.093 nan 8.210 nan 0.000 0.436 297 E N 1.194 121.344 120.200 -0.083 0.000 2.358 297 E HA -0.082 4.264 4.350 -0.007 0.000 0.195 297 E C 1.925 178.511 176.600 -0.024 0.000 1.010 297 E CA 1.008 57.414 56.400 0.011 0.000 0.856 297 E CB 0.031 29.768 29.700 0.061 0.000 0.795 297 E HN 0.726 nan 8.360 nan 0.000 0.504 298 S N -0.184 115.470 115.700 -0.076 0.000 2.556 298 S HA 0.129 4.594 4.470 -0.007 0.000 0.216 298 S C 1.708 176.247 174.600 -0.102 0.000 0.970 298 S CA -0.242 57.917 58.200 -0.067 0.000 0.912 298 S CB -0.033 63.131 63.200 -0.059 0.000 0.790 298 S HN 0.140 nan 8.310 nan 0.000 0.504 299 L N 0.425 121.542 121.223 -0.177 0.000 2.109 299 L HA 0.260 4.595 4.340 -0.007 0.000 0.207 299 L C 0.791 177.602 176.870 -0.098 0.000 1.086 299 L CA 0.957 55.662 54.840 -0.225 0.000 0.760 299 L CB -0.198 41.539 42.059 -0.538 0.000 0.910 299 L HN 0.402 nan 8.230 nan 0.000 0.437 300 E N -1.661 118.530 120.200 -0.015 0.000 2.356 300 E HA 0.368 4.713 4.350 -0.007 0.000 0.275 300 E C -1.043 175.595 176.600 0.064 0.000 0.904 300 E CA -0.489 55.949 56.400 0.063 0.000 0.757 300 E CB 1.666 31.470 29.700 0.173 0.000 1.232 300 E HN -0.048 nan 8.360 nan 0.000 0.442 301 F N 1.905 121.888 119.950 0.055 0.000 2.467 301 F HA 0.442 4.965 4.527 -0.007 0.000 0.362 301 F C -0.440 175.397 175.800 0.062 0.000 1.090 301 F CA -0.458 57.571 58.000 0.048 0.000 1.202 301 F CB 0.251 39.272 39.000 0.036 0.000 1.113 301 F HN 0.245 nan 8.300 nan 0.000 0.541 302 L N 5.947 127.206 121.223 0.059 0.000 2.305 302 L HA 0.389 4.725 4.340 -0.007 0.000 0.284 302 L C 0.078 176.973 176.870 0.043 0.000 1.013 302 L CA -1.380 53.495 54.840 0.058 0.000 0.819 302 L CB 1.142 43.241 42.059 0.066 0.000 1.227 302 L HN 0.872 nan 8.230 nan 0.000 0.417 303 D N 3.933 124.356 120.400 0.038 0.000 2.372 303 D HA -0.042 4.593 4.640 -0.007 0.000 0.243 303 D C 0.250 176.566 176.300 0.027 0.000 1.297 303 D CA -0.047 53.971 54.000 0.030 0.000 0.958 303 D CB 0.589 41.405 40.800 0.027 0.000 1.114 303 D HN 0.603 nan 8.370 nan 0.000 0.496 304 E N -0.197 120.017 120.200 0.023 0.000 2.370 304 E HA -0.007 4.338 4.350 -0.007 0.000 0.194 304 E C 0.427 177.039 176.600 0.020 0.000 1.057 304 E CA -0.188 56.225 56.400 0.022 0.000 1.011 304 E CB -0.070 29.642 29.700 0.020 0.000 1.132 304 E HN 0.362 nan 8.360 nan 0.000 0.450 305 M N 0.569 120.181 119.600 0.019 0.000 2.346 305 M HA 0.132 4.608 4.480 -0.007 0.000 0.280 305 M C -0.246 176.064 176.300 0.016 0.000 1.075 305 M CA -0.042 55.269 55.300 0.017 0.000 0.989 305 M CB -0.089 32.522 32.600 0.017 0.000 1.447 305 M HN -0.084 nan 8.290 nan 0.000 0.511 306 E N 1.126 121.335 120.200 0.015 0.000 2.183 306 E HA -0.201 4.145 4.350 -0.007 0.000 0.196 306 E C 0.473 177.078 176.600 0.009 0.000 1.364 306 E CA 0.321 56.727 56.400 0.010 0.000 0.700 306 E CB -1.709 27.999 29.700 0.013 0.000 1.106 306 E HN 0.279 nan 8.360 nan 0.000 0.347 307 L N -0.632 120.597 121.223 0.009 0.000 2.567 307 L HA 0.080 4.416 4.340 -0.007 0.000 0.225 307 L C 2.000 178.874 176.870 0.007 0.000 1.119 307 L CA 0.393 55.243 54.840 0.016 0.000 0.871 307 L CB -0.324 41.747 42.059 0.021 0.000 1.036 307 L HN 0.337 nan 8.230 nan 0.000 0.459 308 L N 0.128 121.336 121.223 -0.025 0.000 2.017 308 L HA -0.186 4.150 4.340 -0.007 0.000 0.208 308 L C 2.391 179.227 176.870 -0.057 0.000 1.073 308 L CA 1.830 56.626 54.840 -0.073 0.000 0.745 308 L CB -0.481 41.469 42.059 -0.181 0.000 0.894 308 L HN 0.368 nan 8.230 nan 0.000 0.432 309 E N -0.853 119.321 120.200 -0.044 0.000 2.110 309 E HA -0.275 4.070 4.350 -0.007 0.000 0.193 309 E C 2.041 178.653 176.600 0.020 0.000 0.988 309 E CA 1.459 57.849 56.400 -0.017 0.000 0.804 309 E CB -0.327 29.367 29.700 -0.009 0.000 0.745 309 E HN 0.705 nan 8.360 nan 0.000 0.458 310 Q N 0.536 120.362 119.800 0.044 0.000 2.061 310 Q HA -0.169 4.167 4.340 -0.007 0.000 0.204 310 Q C 2.418 178.533 176.000 0.191 0.000 0.984 310 Q CA 1.108 56.972 55.803 0.101 0.000 0.846 310 Q CB -0.243 28.545 28.738 0.084 0.000 0.902 310 Q HN 0.188 nan 8.270 nan 0.000 0.421 311 L N 0.255 121.565 121.223 0.145 0.000 2.005 311 L HA -0.149 4.186 4.340 -0.007 0.000 0.207 311 L C 2.159 179.205 176.870 0.293 0.000 1.072 311 L CA 1.672 56.637 54.840 0.209 0.000 0.744 311 L CB -0.246 41.888 42.059 0.126 0.000 0.895 311 L HN 0.202 nan 8.230 nan 0.000 0.433 312 M N -0.350 119.350 119.600 0.167 0.000 2.349 312 M HA -0.077 4.399 4.480 -0.007 0.000 0.266 312 M C 2.267 178.642 176.300 0.126 0.000 1.076 312 M CA 1.290 56.692 55.300 0.170 0.000 1.126 312 M CB -0.960 31.678 32.600 0.064 0.000 1.392 312 M HN 0.423 nan 8.290 nan 0.000 0.440 313 R N 0.007 120.517 120.500 0.017 0.000 2.193 313 R HA -0.151 4.185 4.340 -0.007 0.000 0.229 313 R C 0.801 176.927 176.300 -0.290 0.000 1.110 313 R CA 1.583 57.596 56.100 -0.146 0.000 0.988 313 R CB -0.728 29.437 30.300 -0.226 0.000 0.871 313 R HN 0.377 nan 8.270 nan 0.000 0.458 314 H N -1.211 117.823 119.070 -0.059 0.000 2.536 314 H HA 0.214 4.766 4.556 -0.008 0.000 0.276 314 H C -0.846 174.170 175.328 -0.520 0.000 1.019 314 H CA 0.204 56.097 56.048 -0.258 0.000 1.159 314 H CB 0.040 29.615 29.762 -0.311 0.000 1.373 314 H HN 0.176 nan 8.280 nan 0.000 0.584 315 Y N -0.366 119.887 120.300 -0.079 0.000 2.545 315 Y HA 0.438 4.984 4.550 -0.006 0.000 0.348 315 Y C -0.230 175.525 175.900 -0.243 0.000 1.002 315 Y CA -1.491 56.473 58.100 -0.226 0.000 1.039 315 Y CB 1.612 39.932 38.460 -0.233 0.000 1.271 315 Y HN 0.136 nan 8.280 nan 0.000 0.467 316 C N 1.860 121.030 119.300 -0.218 0.000 2.888 316 C HA 0.848 5.304 4.460 -0.007 0.000 0.308 316 C C -1.660 173.238 174.990 -0.153 0.000 1.213 316 C CA -1.113 57.817 59.018 -0.147 0.000 1.461 316 C CB 0.715 28.382 27.740 -0.121 0.000 1.934 316 C HN 0.856 nan 8.230 nan 0.000 0.474 317 L N 3.158 124.387 121.223 0.010 0.000 2.305 317 L HA 0.822 5.157 4.340 -0.007 0.000 0.284 317 L C -0.403 176.607 176.870 0.234 0.000 1.013 317 L CA 0.145 55.074 54.840 0.149 0.000 0.819 317 L CB 0.862 43.022 42.059 0.168 0.000 1.227 317 L HN 1.056 nan 8.230 nan 0.000 0.417 318 C N 3.851 123.292 119.300 0.234 0.000 2.561 318 C HA 0.870 5.326 4.460 -0.007 0.000 0.319 318 C C -1.063 174.128 174.990 0.336 0.000 1.198 318 C CA -0.841 58.270 59.018 0.155 0.000 1.665 318 C CB 0.678 28.423 27.740 0.008 0.000 2.258 318 C HN 0.987 nan 8.230 nan 0.000 0.493 319 W N 0.660 121.944 121.300 -0.027 0.000 3.213 319 W HA 0.806 5.465 4.660 -0.002 0.000 0.318 319 W C -0.921 175.552 176.519 -0.076 0.000 1.248 319 W CA -0.733 56.580 57.345 -0.054 0.000 1.187 319 W CB 0.801 30.244 29.460 -0.029 0.000 1.403 319 W HN 0.930 nan 8.180 nan 0.000 0.556 320 A N 1.856 124.650 122.820 -0.043 0.000 2.556 320 A HA 0.934 5.250 4.320 -0.007 0.000 0.294 320 A C -0.561 177.069 177.584 0.077 0.000 1.091 320 A CA -0.341 51.629 52.037 -0.111 0.000 0.704 320 A CB 1.677 20.476 19.000 -0.334 0.000 1.300 320 A HN 1.231 nan 8.150 nan 0.000 0.406 321 T N -1.129 113.605 114.554 0.301 0.000 2.901 321 T HA 0.791 5.136 4.350 -0.007 0.000 0.293 321 T C -0.825 174.182 174.700 0.511 0.000 1.084 321 T CA -0.760 61.613 62.100 0.454 0.000 1.008 321 T CB 1.884 70.940 68.868 0.312 0.000 1.170 321 T HN 0.851 nan 8.240 nan 0.000 0.509 322 K N 0.497 121.138 120.400 0.401 0.000 2.535 322 K HA 0.555 4.871 4.320 -0.007 0.000 0.251 322 K C 0.383 177.056 176.600 0.121 0.000 0.942 322 K CA 0.214 56.598 56.287 0.162 0.000 0.798 322 K CB 1.215 33.665 32.500 -0.084 0.000 1.267 322 K HN 1.475 nan 8.250 nan 0.000 0.434 323 G N 1.900 110.746 108.800 0.077 0.000 2.697 323 G HA2 -0.057 3.898 3.960 -0.007 0.000 0.240 323 G HA3 -0.057 3.898 3.960 -0.007 0.000 0.240 323 G C 0.592 175.545 174.900 0.090 0.000 1.346 323 G CA 0.139 45.278 45.100 0.065 0.000 0.887 323 G HN 1.684 nan 8.290 nan 0.000 0.569 324 G N -1.351 107.493 108.800 0.073 0.000 2.225 324 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.267 324 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.267 324 G C 0.975 175.913 174.900 0.063 0.000 1.024 324 G CA 1.171 46.313 45.100 0.070 0.000 0.784 324 G HN 1.382 nan 8.290 nan 0.000 0.507 325 N N 0.785 119.518 118.700 0.056 0.000 2.205 325 N HA -0.072 4.663 4.740 -0.007 0.000 0.186 325 N C 2.212 177.743 175.510 0.035 0.000 1.015 325 N CA 1.778 54.856 53.050 0.048 0.000 0.862 325 N CB -0.269 38.242 38.487 0.040 0.000 0.986 325 N HN 0.879 nan 8.380 nan 0.000 0.429 326 E N 0.335 120.552 120.200 0.029 0.000 2.130 326 E HA -0.156 4.190 4.350 -0.007 0.000 0.196 326 E C 1.596 178.205 176.600 0.016 0.000 0.998 326 E CA 0.897 57.309 56.400 0.020 0.000 0.806 326 E CB -0.446 29.265 29.700 0.019 0.000 0.738 326 E HN 0.334 nan 8.360 nan 0.000 0.459 327 L N 0.038 121.272 121.223 0.018 0.000 2.492 327 L HA 0.140 4.476 4.340 -0.007 0.000 0.223 327 L C 1.257 178.131 176.870 0.007 0.000 1.132 327 L CA 0.424 55.264 54.840 0.001 0.000 0.850 327 L CB -0.184 41.868 42.059 -0.012 0.000 0.966 327 L HN 0.475 nan 8.230 nan 0.000 0.454 328 G N 0.047 108.864 108.800 0.029 0.000 2.198 328 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.257 328 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.257 328 G C 0.570 175.509 174.900 0.066 0.000 1.042 328 G CA 0.109 45.234 45.100 0.041 0.000 0.791 328 G HN 0.155 nan 8.290 nan 0.000 0.502 329 L N 0.728 122.005 121.223 0.090 0.000 2.093 329 L HA 0.082 4.417 4.340 -0.007 0.000 0.208 329 L C 2.852 179.827 176.870 0.176 0.000 1.085 329 L CA 2.632 57.561 54.840 0.149 0.000 0.755 329 L CB -0.371 41.804 42.059 0.194 0.000 0.904 329 L HN 0.675 nan 8.230 nan 0.000 0.435 330 K N -0.489 119.998 120.400 0.146 0.000 2.519 330 K HA -0.155 4.161 4.320 -0.007 0.000 0.196 330 K C 1.193 177.881 176.600 0.146 0.000 1.041 330 K CA 1.341 57.716 56.287 0.146 0.000 0.954 330 K CB -0.163 32.401 32.500 0.107 0.000 0.774 330 K HN 0.364 nan 8.250 nan 0.000 0.480 331 E N 0.724 121.003 120.200 0.133 0.000 2.447 331 E HA 0.168 4.514 4.350 -0.007 0.000 0.195 331 E C 0.016 176.701 176.600 0.142 0.000 1.028 331 E CA -0.275 56.195 56.400 0.117 0.000 0.876 331 E CB 0.238 29.981 29.700 0.072 0.000 0.885 331 E HN 0.248 nan 8.360 nan 0.000 0.500 332 I N 1.980 122.656 120.570 0.176 0.000 2.683 332 I HA -0.067 4.099 4.170 -0.007 0.000 0.286 332 I C 0.101 176.354 176.117 0.227 0.000 1.175 332 I CA 0.829 62.215 61.300 0.143 0.000 1.429 332 I CB 0.608 38.693 38.000 0.143 0.000 1.371 332 I HN -0.018 nan 8.210 nan 0.000 0.569 333 T N 4.567 119.143 114.554 0.036 0.000 2.838 333 T HA 0.408 4.753 4.350 -0.007 0.000 0.292 333 T C -0.609 173.895 174.700 -0.325 0.000 1.113 333 T CA -0.603 61.474 62.100 -0.038 0.000 1.008 333 T CB 1.253 70.169 68.868 0.080 0.000 1.259 333 T HN 0.379 nan 8.240 nan 0.000 0.520 334 Y N 0.000 120.057 120.300 -0.405 0.000 2.660 334 Y HA 0.000 4.545 4.550 -0.009 0.000 0.201 334 Y CA 0.000 57.883 58.100 -0.363 0.000 1.940 334 Y CB 0.000 38.247 38.460 -0.354 0.000 1.050 334 Y HN 0.000 nan 8.280 nan 0.000 0.758