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 3hd2_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDA DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.450 174.700 -0.417 0.000 1.109 1 T CA 0.000 61.891 62.100 -0.348 0.000 1.349 1 T CB 0.000 68.507 68.868 -0.602 0.000 0.612 2 V N 2.516 122.191 119.914 -0.399 0.000 2.368 2 V HA 0.669 4.775 4.120 -0.024 0.000 0.266 2 V C 0.645 176.400 176.094 -0.565 0.000 1.045 2 V CA -0.450 61.567 62.300 -0.472 0.000 0.899 2 V CB 0.607 32.179 31.823 -0.418 0.000 1.006 2 V HN 1.094 nan 8.190 nan 0.000 0.470 3 A N 5.322 127.812 122.820 -0.550 0.000 2.301 3 A HA 0.776 5.082 4.320 -0.024 0.000 0.312 3 A C -1.093 176.260 177.584 -0.386 0.000 1.182 3 A CA -0.386 51.436 52.037 -0.358 0.000 0.826 3 A CB 0.446 19.355 19.000 -0.152 0.000 1.134 3 A HN 0.708 nan 8.150 nan 0.000 0.501 4 Y N 1.707 121.990 120.300 -0.028 0.000 2.334 4 Y HA 0.517 5.052 4.550 -0.025 0.000 0.336 4 Y C 0.024 175.944 175.900 0.034 0.000 0.960 4 Y CA -0.236 57.857 58.100 -0.011 0.000 1.164 4 Y CB 1.424 39.862 38.460 -0.038 0.000 1.155 4 Y HN 0.475 nan 8.280 nan 0.000 0.478 5 I N 3.374 124.042 120.570 0.163 0.000 2.378 5 I HA 0.585 4.740 4.170 -0.024 0.000 0.291 5 I C -0.151 176.042 176.117 0.127 0.000 0.992 5 I CA -0.978 60.401 61.300 0.131 0.000 1.154 5 I CB 1.568 39.625 38.000 0.094 0.000 1.315 5 I HN 0.649 nan 8.210 nan 0.000 0.448 6 A N 7.803 130.687 122.820 0.107 0.000 2.328 6 A HA 0.713 5.019 4.320 -0.024 0.000 0.284 6 A C -0.410 177.229 177.584 0.092 0.000 1.160 6 A CA -0.305 51.788 52.037 0.095 0.000 0.818 6 A CB 0.245 19.274 19.000 0.049 0.000 1.087 6 A HN 0.678 nan 8.150 nan 0.000 0.504 7 I N 2.197 122.821 120.570 0.090 0.000 2.377 7 I HA 0.551 4.707 4.170 -0.024 0.000 0.293 7 I C 0.695 176.844 176.117 0.055 0.000 0.987 7 I CA -0.258 61.075 61.300 0.054 0.000 1.185 7 I CB 2.129 40.135 38.000 0.010 0.000 1.341 7 I HN 0.703 nan 8.210 nan 0.000 0.455 8 G N 3.013 111.847 108.800 0.058 0.000 2.617 8 G HA2 0.567 4.512 3.960 -0.024 0.000 0.306 8 G HA3 0.567 4.512 3.960 -0.024 0.000 0.306 8 G C -1.474 173.465 174.900 0.065 0.000 1.360 8 G CA -0.418 44.737 45.100 0.092 0.000 0.983 8 G HN 0.475 nan 8.290 nan 0.000 0.496 9 S N 0.455 116.162 115.700 0.012 0.000 2.575 9 S HA 0.419 4.874 4.470 -0.024 0.000 0.278 9 S C -0.159 174.314 174.600 -0.211 0.000 1.139 9 S CA -0.841 57.304 58.200 -0.092 0.000 0.954 9 S CB 1.112 64.210 63.200 -0.170 0.000 1.054 9 S HN 0.768 nan 8.310 nan 0.000 0.483 10 N N 4.562 123.043 118.700 -0.366 0.000 2.389 10 N HA 0.168 4.894 4.740 -0.024 0.000 0.260 10 N C -0.427 174.919 175.510 -0.274 0.000 1.191 10 N CA -0.422 52.292 53.050 -0.559 0.000 0.885 10 N CB -0.152 37.595 38.487 -1.234 0.000 1.162 10 N HN 0.436 nan 8.380 nan 0.000 0.512 11 L N 0.811 121.933 121.223 -0.169 0.000 2.439 11 L HA 0.388 4.713 4.340 -0.024 0.000 0.269 11 L C 1.570 178.415 176.870 -0.041 0.000 1.179 11 L CA 0.014 54.798 54.840 -0.093 0.000 0.828 11 L CB 0.678 42.691 42.059 -0.076 0.000 1.106 11 L HN 0.288 nan 8.230 nan 0.000 0.467 12 A N 2.462 125.274 122.820 -0.013 0.000 1.917 12 A HA -0.145 4.161 4.320 -0.024 0.000 0.219 12 A C 1.417 179.059 177.584 0.096 0.000 1.182 12 A CA 1.912 53.969 52.037 0.033 0.000 0.633 12 A CB -0.426 18.582 19.000 0.014 0.000 0.819 12 A HN 0.646 nan 8.150 nan 0.000 0.448 13 S N -0.559 115.178 115.700 0.062 0.000 2.130 13 S HA 0.439 4.895 4.470 -0.024 0.000 0.165 13 S C -1.995 172.609 174.600 0.005 0.000 1.677 13 S CA -0.993 57.261 58.200 0.091 0.000 1.227 13 S CB 1.033 64.272 63.200 0.065 0.000 1.115 13 S HN 0.296 nan 8.310 nan 0.000 0.452 14 P HA 0.091 nan 4.420 nan 0.000 0.245 14 P C 1.389 178.516 177.300 -0.289 0.000 1.206 14 P CA 0.050 63.016 63.100 -0.223 0.000 0.781 14 P CB 0.144 31.623 31.700 -0.367 0.000 0.994 15 L N 0.003 121.079 121.223 -0.246 0.000 2.042 15 L HA -0.172 4.154 4.340 -0.024 0.000 0.210 15 L C 2.655 179.445 176.870 -0.133 0.000 1.076 15 L CA 1.505 56.207 54.840 -0.230 0.000 0.749 15 L CB -0.832 41.186 42.059 -0.069 0.000 0.893 15 L HN -0.036 nan 8.230 nan 0.000 0.432 16 E N -0.142 120.015 120.200 -0.073 0.000 2.051 16 E HA -0.291 4.045 4.350 -0.024 0.000 0.192 16 E C 2.016 178.584 176.600 -0.053 0.000 0.991 16 E CA 1.253 57.630 56.400 -0.038 0.000 0.799 16 E CB -0.341 29.349 29.700 -0.016 0.000 0.748 16 E HN 0.549 nan 8.360 nan 0.000 0.449 17 Q N 0.926 120.680 119.800 -0.076 0.000 2.084 17 Q HA -0.126 4.200 4.340 -0.024 0.000 0.202 17 Q C 2.255 178.194 176.000 -0.101 0.000 0.978 17 Q CA 1.465 57.227 55.803 -0.068 0.000 0.844 17 Q CB 0.121 28.817 28.738 -0.070 0.000 0.898 17 Q HN 0.081 nan 8.270 nan 0.000 0.426 18 V N 1.862 121.663 119.914 -0.188 0.000 2.343 18 V HA -0.267 3.838 4.120 -0.024 0.000 0.247 18 V C 1.988 177.996 176.094 -0.143 0.000 1.051 18 V CA 1.922 64.071 62.300 -0.250 0.000 1.036 18 V CB -0.668 30.832 31.823 -0.539 0.000 0.654 18 V HN 0.458 nan 8.190 nan 0.000 0.451 19 N N 0.443 119.092 118.700 -0.086 0.000 2.188 19 N HA -0.088 4.637 4.740 -0.024 0.000 0.184 19 N C 1.895 177.411 175.510 0.010 0.000 1.018 19 N CA 1.538 54.593 53.050 0.009 0.000 0.858 19 N CB -0.316 38.196 38.487 0.040 0.000 0.989 19 N HN 0.502 nan 8.380 nan 0.000 0.426 20 A N 1.130 123.947 122.820 -0.005 0.000 1.898 20 A HA 0.062 4.368 4.320 -0.024 0.000 0.216 20 A C 2.388 179.977 177.584 0.008 0.000 1.181 20 A CA 1.726 53.768 52.037 0.008 0.000 0.620 20 A CB -0.664 18.342 19.000 0.010 0.000 0.819 20 A HN 0.303 nan 8.150 nan 0.000 0.442 21 A N -0.263 122.553 122.820 -0.007 0.000 1.902 21 A HA -0.020 4.285 4.320 -0.024 0.000 0.217 21 A C 2.162 179.755 177.584 0.014 0.000 1.181 21 A CA 1.438 53.475 52.037 0.001 0.000 0.623 21 A CB -0.591 18.399 19.000 -0.017 0.000 0.818 21 A HN 0.461 nan 8.150 nan 0.000 0.443 22 L N -0.710 120.523 121.223 0.018 0.000 2.046 22 L HA -0.197 4.128 4.340 -0.024 0.000 0.208 22 L C 2.618 179.511 176.870 0.038 0.000 1.077 22 L CA 1.947 56.812 54.840 0.042 0.000 0.747 22 L CB -0.331 41.774 42.059 0.076 0.000 0.896 22 L HN 0.486 nan 8.230 nan 0.000 0.432 23 K N 0.198 120.618 120.400 0.033 0.000 2.148 23 K HA -0.136 4.170 4.320 -0.024 0.000 0.204 23 K C 2.023 178.638 176.600 0.025 0.000 1.050 23 K CA 1.152 57.457 56.287 0.029 0.000 0.942 23 K CB 0.007 32.524 32.500 0.027 0.000 0.724 23 K HN 0.262 nan 8.250 nan 0.000 0.446 24 A N 0.944 123.779 122.820 0.025 0.000 1.930 24 A HA -0.009 4.297 4.320 -0.024 0.000 0.215 24 A C 2.019 179.617 177.584 0.023 0.000 1.176 24 A CA 0.813 52.866 52.037 0.027 0.000 0.632 24 A CB -0.468 18.551 19.000 0.031 0.000 0.819 24 A HN 0.290 nan 8.150 nan 0.000 0.445 25 L N -0.468 120.769 121.223 0.023 0.000 2.079 25 L HA -0.153 4.173 4.340 -0.024 0.000 0.210 25 L C 2.638 179.509 176.870 0.001 0.000 1.081 25 L CA 1.130 55.980 54.840 0.015 0.000 0.752 25 L CB -0.613 41.460 42.059 0.023 0.000 0.896 25 L HN 0.495 nan 8.230 nan 0.000 0.433 26 G N -1.332 107.476 108.800 0.013 0.000 2.679 26 G HA2 -0.166 3.779 3.960 -0.024 0.000 0.212 26 G HA3 -0.166 3.779 3.960 -0.024 0.000 0.212 26 G C 0.906 175.811 174.900 0.009 0.000 1.137 26 G CA 0.363 45.473 45.100 0.017 0.000 0.787 26 G HN 0.289 nan 8.290 nan 0.000 0.534 27 D N -0.001 120.399 120.400 -0.000 0.000 2.369 27 D HA 0.149 4.774 4.640 -0.024 0.000 0.211 27 D C 1.069 177.345 176.300 -0.041 0.000 1.077 27 D CA -0.320 53.676 54.000 -0.006 0.000 0.842 27 D CB 0.523 41.328 40.800 0.009 0.000 0.947 27 D HN 0.263 nan 8.370 nan 0.000 0.509 28 I N 2.709 123.230 120.570 -0.082 0.000 2.710 28 I HA 0.009 4.164 4.170 -0.024 0.000 0.286 28 I C -1.938 174.055 176.117 -0.207 0.000 1.181 28 I CA -1.385 59.776 61.300 -0.232 0.000 1.430 28 I CB 0.381 38.223 38.000 -0.264 0.000 1.367 28 I HN -0.268 nan 8.210 nan 0.000 0.577 29 P HA -0.004 nan 4.420 nan 0.000 0.269 29 P C -0.272 176.977 177.300 -0.085 0.000 1.215 29 P CA 0.044 63.075 63.100 -0.116 0.000 0.780 29 P CB 0.322 31.984 31.700 -0.064 0.000 0.898 30 E N -1.647 118.538 120.200 -0.025 0.000 2.494 30 E HA -0.171 4.165 4.350 -0.024 0.000 0.249 30 E C -0.565 176.035 176.600 0.000 0.000 1.184 30 E CA 1.142 57.543 56.400 0.001 0.000 0.727 30 E CB -2.240 27.465 29.700 0.009 0.000 1.281 30 E HN 0.453 nan 8.360 nan 0.000 0.405 31 S N -0.135 115.565 115.700 0.001 0.000 2.579 31 S HA 0.700 5.156 4.470 -0.024 0.000 0.272 31 S C -0.525 174.114 174.600 0.065 0.000 1.141 31 S CA -0.851 57.336 58.200 -0.022 0.000 0.843 31 S CB 2.541 65.694 63.200 -0.079 0.000 1.122 31 S HN 0.402 nan 8.310 nan 0.000 0.468 32 H N -0.715 118.318 119.070 -0.061 0.000 3.064 32 H HA 0.511 5.052 4.556 -0.024 0.000 0.352 32 H C -1.614 173.681 175.328 -0.056 0.000 1.260 32 H CA -0.887 55.130 56.048 -0.051 0.000 1.160 32 H CB 0.346 30.082 29.762 -0.043 0.000 1.879 32 H HN 0.522 nan 8.280 nan 0.000 0.544 33 I N 2.747 123.333 120.570 0.026 0.000 2.556 33 I HA -0.069 4.087 4.170 -0.024 0.000 0.284 33 I C 1.299 177.421 176.117 0.009 0.000 1.114 33 I CA -0.117 61.169 61.300 -0.024 0.000 1.418 33 I CB 0.907 38.918 38.000 0.018 0.000 1.394 33 I HN 0.482 nan 8.210 nan 0.000 0.552 34 L N 4.628 125.809 121.223 -0.070 0.000 2.200 34 L HA 0.116 4.441 4.340 -0.024 0.000 0.200 34 L C 0.856 177.728 176.870 0.003 0.000 1.072 34 L CA 0.675 55.497 54.840 -0.030 0.000 0.787 34 L CB -0.117 41.881 42.059 -0.103 0.000 0.957 34 L HN 0.790 nan 8.230 nan 0.000 0.459 35 T N -3.230 111.324 114.554 -0.000 0.000 2.802 35 T HA 0.630 4.966 4.350 -0.024 0.000 0.311 35 T C -1.036 173.695 174.700 0.052 0.000 1.405 35 T CA -0.692 61.426 62.100 0.030 0.000 1.016 35 T CB 2.216 71.111 68.868 0.044 0.000 1.352 35 T HN -0.265 nan 8.240 nan 0.000 0.498 36 V N 2.265 122.216 119.914 0.062 0.000 2.686 36 V HA 0.691 4.796 4.120 -0.024 0.000 0.306 36 V C 0.661 176.814 176.094 0.098 0.000 1.065 36 V CA -0.677 61.681 62.300 0.097 0.000 0.894 36 V CB 1.839 33.721 31.823 0.099 0.000 1.004 36 V HN 1.335 nan 8.190 nan 0.000 0.424 37 S N 3.515 119.314 115.700 0.165 0.000 2.617 37 S HA 0.377 4.833 4.470 -0.024 0.000 0.259 37 S C 0.472 175.135 174.600 0.106 0.000 1.301 37 S CA -0.379 57.935 58.200 0.191 0.000 0.984 37 S CB 0.833 64.230 63.200 0.328 0.000 0.954 37 S HN 0.706 nan 8.310 nan 0.000 0.572 38 S N 0.688 116.407 115.700 0.031 0.000 2.572 38 S HA 0.293 4.748 4.470 -0.024 0.000 0.267 38 S C -0.407 174.126 174.600 -0.112 0.000 1.361 38 S CA -0.084 57.967 58.200 -0.249 0.000 1.009 38 S CB -0.367 62.555 63.200 -0.462 0.000 0.888 38 S HN 0.497 nan 8.310 nan 0.000 0.553 39 F N 1.267 121.062 119.950 -0.257 0.000 2.404 39 F HA 0.464 4.980 4.527 -0.018 0.000 0.345 39 F C -0.039 175.658 175.800 -0.171 0.000 1.110 39 F CA -1.321 56.606 58.000 -0.122 0.000 1.130 39 F CB -0.102 38.848 39.000 -0.084 0.000 1.129 39 F HN 0.386 nan 8.300 nan 0.000 0.500 40 Y N 1.296 121.835 120.300 0.399 0.000 2.468 40 Y HA 0.533 5.067 4.550 -0.027 0.000 0.342 40 Y C 0.197 176.364 175.900 0.446 0.000 1.021 40 Y CA -1.141 57.170 58.100 0.352 0.000 1.079 40 Y CB 1.838 40.452 38.460 0.257 0.000 1.226 40 Y HN 0.432 nan 8.280 nan 0.000 0.460 41 R N 1.517 122.352 120.500 0.558 0.000 2.295 41 R HA 0.491 4.817 4.340 -0.024 0.000 0.324 41 R C -1.264 175.210 176.300 0.290 0.000 0.968 41 R CA -0.447 55.938 56.100 0.475 0.000 0.837 41 R CB 0.711 31.077 30.300 0.110 0.000 1.133 41 R HN 0.838 nan 8.270 nan 0.000 0.450 42 T N 2.963 117.683 114.554 0.277 0.000 2.809 42 T HA 0.442 4.778 4.350 -0.024 0.000 0.296 42 T C -2.622 172.168 174.700 0.149 0.000 1.015 42 T CA -2.352 59.848 62.100 0.166 0.000 0.954 42 T CB 1.689 70.606 68.868 0.082 0.000 0.950 42 T HN 0.362 nan 8.240 nan 0.000 0.450 43 P HA 0.306 nan 4.420 nan 0.000 0.272 43 P C -2.404 174.948 177.300 0.087 0.000 1.223 43 P CA -1.405 61.742 63.100 0.079 0.000 0.784 43 P CB -0.261 31.465 31.700 0.043 0.000 0.923 44 P HA 0.114 nan 4.420 nan 0.000 0.276 44 P C -0.443 176.893 177.300 0.060 0.000 1.230 44 P CA -0.228 62.925 63.100 0.088 0.000 0.776 44 P CB 0.279 32.029 31.700 0.085 0.000 0.888 45 L N 0.950 122.185 121.223 0.020 0.000 2.533 45 L HA 0.670 4.996 4.340 -0.024 0.000 0.239 45 L C 0.836 177.737 176.870 0.051 0.000 1.376 45 L CA 0.256 55.119 54.840 0.039 0.000 1.240 45 L CB -0.842 41.242 42.059 0.043 0.000 1.487 45 L HN 0.565 nan 8.230 nan 0.000 0.419 46 G N -0.072 108.761 108.800 0.054 0.000 2.474 46 G HA2 0.416 4.361 3.960 -0.024 0.000 0.234 46 G HA3 0.416 4.361 3.960 -0.024 0.000 0.234 46 G C -2.986 171.941 174.900 0.045 0.000 1.204 46 G CA -0.706 44.425 45.100 0.050 0.000 0.939 46 G HN 0.177 nan 8.290 nan 0.000 0.491 47 P HA 0.233 nan 4.420 nan 0.000 0.267 47 P C -0.033 177.287 177.300 0.034 0.000 1.200 47 P CA 0.216 63.336 63.100 0.033 0.000 0.772 47 P CB 0.437 32.154 31.700 0.029 0.000 0.855 48 Q N 0.507 120.324 119.800 0.027 0.000 2.282 48 Q HA -0.024 4.302 4.340 -0.024 0.000 0.205 48 Q C 0.507 176.517 176.000 0.017 0.000 0.915 48 Q CA 0.194 56.011 55.803 0.024 0.000 0.949 48 Q CB -0.028 28.721 28.738 0.018 0.000 1.035 48 Q HN 0.429 nan 8.270 nan 0.000 0.484 49 D N 0.485 120.895 120.400 0.017 0.000 2.328 49 D HA 0.127 4.752 4.640 -0.024 0.000 0.221 49 D C -0.342 175.962 176.300 0.007 0.000 1.072 49 D CA -0.033 53.974 54.000 0.011 0.000 0.850 49 D CB 0.345 41.151 40.800 0.011 0.000 0.922 49 D HN 0.239 nan 8.370 nan 0.000 0.516 50 A N 0.535 123.362 122.820 0.012 0.000 2.330 50 A HA 0.687 4.992 4.320 -0.024 0.000 0.329 50 A C -2.518 175.060 177.584 -0.010 0.000 1.135 50 A CA -1.316 50.720 52.037 -0.000 0.000 0.817 50 A CB 0.871 19.879 19.000 0.014 0.000 1.269 50 A HN -0.050 nan 8.150 nan 0.000 0.469 51 P HA 0.196 nan 4.420 nan 0.000 0.272 51 P C -0.806 176.475 177.300 -0.031 0.000 1.223 51 P CA -0.169 62.907 63.100 -0.040 0.000 0.784 51 P CB 0.350 32.006 31.700 -0.074 0.000 0.923 52 D N 0.728 121.156 120.400 0.046 0.000 2.419 52 D HA -0.001 4.624 4.640 -0.024 0.000 0.236 52 D C -0.143 176.240 176.300 0.138 0.000 1.165 52 D CA 0.735 54.816 54.000 0.135 0.000 0.882 52 D CB -0.013 40.874 40.800 0.145 0.000 1.201 52 D HN 0.274 nan 8.370 nan 0.000 0.443 53 Y N 0.197 120.559 120.300 0.103 0.000 2.310 53 Y HA 0.294 4.853 4.550 0.015 0.000 0.326 53 Y C 0.553 176.557 175.900 0.174 0.000 1.151 53 Y CA -0.617 57.513 58.100 0.051 0.000 1.195 53 Y CB 0.958 39.351 38.460 -0.113 0.000 1.210 53 Y HN 0.179 nan 8.280 nan 0.000 0.483 54 L N 5.230 126.504 121.223 0.084 0.000 2.275 54 L HA 0.428 4.754 4.340 -0.024 0.000 0.288 54 L C -0.912 175.958 176.870 0.000 0.000 1.046 54 L CA -0.254 54.512 54.840 -0.123 0.000 0.805 54 L CB 0.146 41.705 42.059 -0.833 0.000 1.193 54 L HN 0.713 nan 8.230 nan 0.000 0.426 55 N N 4.689 123.481 118.700 0.153 0.000 2.319 55 N HA 0.820 5.546 4.740 -0.024 0.000 0.305 55 N C -1.140 174.537 175.510 0.277 0.000 1.103 55 N CA -0.588 52.582 53.050 0.200 0.000 0.815 55 N CB 2.306 40.962 38.487 0.282 0.000 1.288 55 N HN 0.640 nan 8.380 nan 0.000 0.493 56 A N 0.245 123.205 122.820 0.233 0.000 2.599 56 A HA 0.822 5.127 4.320 -0.024 0.000 0.290 56 A C -1.734 175.992 177.584 0.237 0.000 1.101 56 A CA -0.679 51.547 52.037 0.314 0.000 0.674 56 A CB 1.429 20.622 19.000 0.323 0.000 1.277 56 A HN 0.701 nan 8.150 nan 0.000 0.419 57 A N -0.043 122.929 122.820 0.253 0.000 2.365 57 A HA 0.768 5.073 4.320 -0.024 0.000 0.318 57 A C -1.099 176.605 177.584 0.199 0.000 1.091 57 A CA -0.527 51.633 52.037 0.206 0.000 0.763 57 A CB 1.428 20.545 19.000 0.196 0.000 1.248 57 A HN 1.559 nan 8.150 nan 0.000 0.442 58 V N 1.147 121.164 119.914 0.171 0.000 2.588 58 V HA 0.684 4.790 4.120 -0.024 0.000 0.304 58 V C 0.353 176.490 176.094 0.071 0.000 1.042 58 V CA -0.452 61.918 62.300 0.117 0.000 0.877 58 V CB 1.638 33.507 31.823 0.077 0.000 0.996 58 V HN 1.259 nan 8.190 nan 0.000 0.425 59 A N 4.967 127.783 122.820 -0.007 0.000 2.260 59 A HA 0.799 5.104 4.320 -0.024 0.000 0.308 59 A C -0.905 176.527 177.584 -0.254 0.000 1.254 59 A CA -0.267 51.608 52.037 -0.271 0.000 0.874 59 A CB 0.494 19.351 19.000 -0.239 0.000 1.153 59 A HN 0.835 nan 8.150 nan 0.000 0.527 60 L N 2.222 123.252 121.223 -0.321 0.000 2.343 60 L HA 0.566 4.892 4.340 -0.024 0.000 0.278 60 L C -0.165 176.489 176.870 -0.359 0.000 0.996 60 L CA -0.397 54.281 54.840 -0.270 0.000 0.831 60 L CB 1.701 43.662 42.059 -0.165 0.000 1.232 60 L HN 0.737 nan 8.230 nan 0.000 0.413 61 E N 3.006 122.934 120.200 -0.455 0.000 2.290 61 E HA 0.476 4.812 4.350 -0.024 0.000 0.277 61 E C -0.925 175.471 176.600 -0.339 0.000 1.035 61 E CA 0.240 56.363 56.400 -0.463 0.000 0.873 61 E CB 0.894 30.199 29.700 -0.659 0.000 1.029 61 E HN 0.612 nan 8.360 nan 0.000 0.419 62 T N 2.494 116.905 114.554 -0.238 0.000 2.923 62 T HA 0.369 4.704 4.350 -0.024 0.000 0.311 62 T C -0.122 174.539 174.700 -0.066 0.000 1.183 62 T CA -0.527 61.500 62.100 -0.122 0.000 1.020 62 T CB 1.140 69.969 68.868 -0.064 0.000 1.165 62 T HN 0.278 nan 8.240 nan 0.000 0.482 63 S N 2.685 118.383 115.700 -0.004 0.000 2.540 63 S HA 0.340 4.796 4.470 -0.024 0.000 0.218 63 S C 0.720 175.369 174.600 0.082 0.000 0.977 63 S CA -0.374 57.844 58.200 0.031 0.000 0.918 63 S CB -0.207 63.008 63.200 0.025 0.000 0.806 63 S HN 0.556 nan 8.310 nan 0.000 0.496 64 L N 1.995 123.282 121.223 0.107 0.000 2.467 64 L HA 0.347 4.673 4.340 -0.024 0.000 0.270 64 L C 0.844 177.841 176.870 0.211 0.000 1.205 64 L CA -0.699 54.224 54.840 0.138 0.000 0.828 64 L CB 0.149 42.289 42.059 0.135 0.000 1.101 64 L HN 0.170 nan 8.230 nan 0.000 0.479 65 A N 3.470 126.358 122.820 0.113 0.000 2.406 65 A HA 0.292 4.598 4.320 -0.024 0.000 0.243 65 A C -1.631 175.869 177.584 -0.141 0.000 1.082 65 A CA -1.065 50.987 52.037 0.024 0.000 0.786 65 A CB -0.088 18.903 19.000 -0.014 0.000 1.029 65 A HN 0.601 nan 8.150 nan 0.000 0.495 66 P HA -0.161 nan 4.420 nan 0.000 0.215 66 P C 0.902 178.017 177.300 -0.310 0.000 1.157 66 P CA 1.633 64.219 63.100 -0.856 0.000 0.868 66 P CB 0.100 31.195 31.700 -1.007 0.000 0.788 67 E N -0.852 119.229 120.200 -0.199 0.000 2.347 67 E HA -0.121 4.215 4.350 -0.024 0.000 0.196 67 E C 1.814 178.385 176.600 -0.048 0.000 1.008 67 E CA 0.443 56.782 56.400 -0.102 0.000 0.852 67 E CB -0.164 29.486 29.700 -0.083 0.000 0.783 67 E HN 0.336 nan 8.360 nan 0.000 0.505 68 E N 0.787 120.972 120.200 -0.026 0.000 2.046 68 E HA -0.157 4.179 4.350 -0.024 0.000 0.190 68 E C 2.185 178.865 176.600 0.133 0.000 0.982 68 E CA 0.467 56.894 56.400 0.045 0.000 0.800 68 E CB -0.317 29.429 29.700 0.076 0.000 0.756 68 E HN 0.169 nan 8.360 nan 0.000 0.449 69 L N 1.331 122.631 121.223 0.128 0.000 2.043 69 L HA -0.183 4.143 4.340 -0.024 0.000 0.212 69 L C 2.352 179.304 176.870 0.136 0.000 1.075 69 L CA 1.338 56.282 54.840 0.173 0.000 0.752 69 L CB -0.728 41.445 42.059 0.189 0.000 0.891 69 L HN 0.109 nan 8.230 nan 0.000 0.432 70 L N -0.055 121.203 121.223 0.058 0.000 2.046 70 L HA -0.220 4.106 4.340 -0.024 0.000 0.208 70 L C 2.236 179.121 176.870 0.025 0.000 1.077 70 L CA 1.696 56.559 54.840 0.039 0.000 0.747 70 L CB -1.001 41.059 42.059 0.000 0.000 0.896 70 L HN 0.382 nan 8.230 nan 0.000 0.432 71 N N -0.848 117.847 118.700 -0.009 0.000 2.094 71 N HA -0.216 4.509 4.740 -0.024 0.000 0.191 71 N C 1.874 177.320 175.510 -0.106 0.000 1.023 71 N CA 1.694 54.694 53.050 -0.083 0.000 0.857 71 N CB -0.527 37.867 38.487 -0.155 0.000 1.013 71 N HN 0.543 nan 8.380 nan 0.000 0.426 72 H N 0.133 119.210 119.070 0.011 0.000 2.357 72 H HA -0.029 4.512 4.556 -0.025 0.000 0.301 72 H C 2.099 177.437 175.328 0.018 0.000 1.082 72 H CA 1.939 57.996 56.048 0.015 0.000 1.342 72 H CB -0.407 29.368 29.762 0.022 0.000 1.389 72 H HN 0.430 nan 8.280 nan 0.000 0.511 73 T N -0.585 114.056 114.554 0.145 0.000 2.788 73 T HA -0.153 4.183 4.350 -0.024 0.000 0.268 73 T C 1.925 176.660 174.700 0.059 0.000 1.044 73 T CA 1.152 63.309 62.100 0.095 0.000 1.139 73 T CB -0.212 68.711 68.868 0.092 0.000 0.867 73 T HN 0.342 nan 8.240 nan 0.000 0.454 74 Q N 0.464 120.287 119.800 0.038 0.000 2.119 74 Q HA -0.003 4.323 4.340 -0.024 0.000 0.201 74 Q C 2.598 178.598 176.000 -0.000 0.000 0.972 74 Q CA 1.104 56.916 55.803 0.015 0.000 0.847 74 Q CB -0.206 28.532 28.738 -0.000 0.000 0.903 74 Q HN 0.579 nan 8.270 nan 0.000 0.433 75 R N 0.997 121.491 120.500 -0.010 0.000 2.073 75 R HA -0.154 4.171 4.340 -0.024 0.000 0.234 75 R C 2.070 178.372 176.300 0.003 0.000 1.134 75 R CA 1.329 57.419 56.100 -0.018 0.000 0.952 75 R CB -0.229 30.050 30.300 -0.035 0.000 0.850 75 R HN 0.227 nan 8.270 nan 0.000 0.433 76 I N 0.900 121.488 120.570 0.030 0.000 2.226 76 I HA -0.250 3.905 4.170 -0.024 0.000 0.245 76 I C 2.136 178.262 176.117 0.016 0.000 1.100 76 I CA 1.524 62.842 61.300 0.030 0.000 1.374 76 I CB -0.320 37.708 38.000 0.048 0.000 1.057 76 I HN 0.321 nan 8.210 nan 0.000 0.413 77 E N 0.792 121.003 120.200 0.018 0.000 2.085 77 E HA -0.222 4.113 4.350 -0.024 0.000 0.194 77 E C 2.325 178.921 176.600 -0.007 0.000 0.994 77 E CA 1.218 57.626 56.400 0.013 0.000 0.801 77 E CB -0.134 29.579 29.700 0.022 0.000 0.743 77 E HN 0.480 nan 8.360 nan 0.000 0.453 78 L N 0.533 121.744 121.223 -0.021 0.000 2.093 78 L HA -0.205 4.120 4.340 -0.024 0.000 0.208 78 L C 2.465 179.289 176.870 -0.077 0.000 1.085 78 L CA 1.180 55.990 54.840 -0.050 0.000 0.755 78 L CB -0.186 41.840 42.059 -0.055 0.000 0.904 78 L HN 0.137 nan 8.230 nan 0.000 0.435 79 Q N -1.047 118.721 119.800 -0.055 0.000 2.212 79 Q HA -0.086 4.240 4.340 -0.024 0.000 0.199 79 Q C 1.638 177.611 176.000 -0.045 0.000 0.950 79 Q CA 0.826 56.591 55.803 -0.064 0.000 0.863 79 Q CB 0.337 29.055 28.738 -0.033 0.000 0.944 79 Q HN 0.475 nan 8.270 nan 0.000 0.465 80 Q N -1.649 118.144 119.800 -0.011 0.000 2.211 80 Q HA 0.148 4.474 4.340 -0.024 0.000 0.242 80 Q C 1.600 177.619 176.000 0.033 0.000 0.825 80 Q CA 0.571 56.386 55.803 0.020 0.000 0.951 80 Q CB 0.833 29.582 28.738 0.020 0.000 1.130 80 Q HN 0.325 nan 8.270 nan 0.000 0.496 81 G N 1.299 110.110 108.800 0.018 0.000 2.650 81 G HA2 -0.053 3.892 3.960 -0.024 0.000 0.214 81 G HA3 -0.053 3.892 3.960 -0.024 0.000 0.214 81 G C 0.587 175.517 174.900 0.050 0.000 1.136 81 G CA -0.011 45.104 45.100 0.026 0.000 0.789 81 G HN 0.024 nan 8.290 nan 0.000 0.536 82 R N -0.618 119.934 120.500 0.087 0.000 2.637 82 R HA 0.584 4.910 4.340 -0.024 0.000 0.291 82 R C -1.465 175.029 176.300 0.324 0.000 0.963 82 R CA -0.694 55.511 56.100 0.175 0.000 0.901 82 R CB 2.799 33.208 30.300 0.181 0.000 1.160 82 R HN -0.044 nan 8.270 nan 0.000 0.457 83 V N 2.421 122.487 119.914 0.253 0.000 2.513 83 V HA 0.334 4.440 4.120 -0.024 0.000 0.299 83 V C 0.004 176.093 176.094 -0.008 0.000 1.035 83 V CA -0.964 61.430 62.300 0.156 0.000 0.889 83 V CB 1.660 33.505 31.823 0.037 0.000 0.988 83 V HN 0.575 nan 8.190 nan 0.000 0.440 84 R N 4.038 124.274 120.500 -0.440 0.000 2.449 84 R HA 0.250 4.576 4.340 -0.024 0.000 0.296 84 R C -0.028 176.011 176.300 -0.435 0.000 1.047 84 R CA 0.535 56.075 56.100 -0.932 0.000 1.018 84 R CB 0.031 29.519 30.300 -1.353 0.000 0.962 84 R HN 0.704 nan 8.270 nan 0.000 0.428 85 K N 2.591 122.789 120.400 -0.337 0.000 2.526 85 K HA 0.427 4.733 4.320 -0.024 0.000 0.256 85 K C 1.127 177.606 176.600 -0.201 0.000 1.035 85 K CA -0.200 55.969 56.287 -0.195 0.000 1.011 85 K CB 0.639 33.073 32.500 -0.110 0.000 1.343 85 K HN 0.597 nan 8.250 nan 0.000 0.510 86 A N 0.955 123.699 122.820 -0.128 0.000 1.883 86 A HA -0.179 4.126 4.320 -0.024 0.000 0.217 86 A C 1.530 179.050 177.584 -0.106 0.000 1.186 86 A CA 1.688 53.661 52.037 -0.107 0.000 0.624 86 A CB -0.291 18.667 19.000 -0.070 0.000 0.822 86 A HN 0.660 nan 8.150 nan 0.000 0.444 87 E N -1.385 118.762 120.200 -0.087 0.000 2.413 87 E HA 0.072 4.408 4.350 -0.024 0.000 0.203 87 E C 0.784 177.348 176.600 -0.060 0.000 0.957 87 E CA 0.287 56.650 56.400 -0.062 0.000 0.950 87 E CB 0.372 30.053 29.700 -0.033 0.000 0.957 87 E HN 0.776 nan 8.360 nan 0.000 0.497 88 R N -0.578 119.871 120.500 -0.084 0.000 2.781 88 R HA 0.256 4.581 4.340 -0.024 0.000 0.269 88 R C -1.353 174.885 176.300 -0.104 0.000 1.025 88 R CA -0.719 55.361 56.100 -0.034 0.000 0.914 88 R CB 0.036 30.357 30.300 0.036 0.000 1.236 88 R HN -0.180 nan 8.270 nan 0.000 0.465 89 W N 0.664 121.962 121.300 -0.004 0.000 2.238 89 W HA 0.461 5.105 4.660 -0.027 0.000 0.321 89 W C 1.200 177.715 176.519 -0.006 0.000 1.293 89 W CA 0.937 58.279 57.345 -0.005 0.000 1.204 89 W CB 0.905 30.362 29.460 -0.005 0.000 1.167 89 W HN 0.792 nan 8.180 nan 0.000 0.553 90 G N 3.740 112.659 108.800 0.199 0.000 2.621 90 G HA2 0.452 4.397 3.960 -0.024 0.000 0.271 90 G HA3 0.452 4.397 3.960 -0.024 0.000 0.271 90 G C -2.271 172.711 174.900 0.136 0.000 1.236 90 G CA -1.083 44.089 45.100 0.119 0.000 0.958 90 G HN 0.256 nan 8.290 nan 0.000 0.512 91 P HA 0.226 nan 4.420 nan 0.000 0.277 91 P C -0.327 177.008 177.300 0.058 0.000 1.271 91 P CA -0.813 62.325 63.100 0.064 0.000 0.795 91 P CB 0.838 32.563 31.700 0.042 0.000 1.101 92 R N 0.106 120.633 120.500 0.044 0.000 2.484 92 R HA 0.127 4.452 4.340 -0.024 0.000 0.293 92 R C 0.692 177.010 176.300 0.030 0.000 1.023 92 R CA 0.741 56.864 56.100 0.038 0.000 1.037 92 R CB -0.210 30.111 30.300 0.034 0.000 0.951 92 R HN 0.579 nan 8.270 nan 0.000 0.418 93 T N 1.524 116.090 114.554 0.020 0.000 3.003 93 T HA 0.117 4.452 4.350 -0.024 0.000 0.261 93 T C 0.200 174.897 174.700 -0.005 0.000 1.003 93 T CA -0.443 61.651 62.100 -0.010 0.000 0.917 93 T CB 0.296 69.140 68.868 -0.040 0.000 1.084 93 T HN 0.342 nan 8.240 nan 0.000 0.522 94 L N 2.423 123.654 121.223 0.013 0.000 2.282 94 L HA 0.750 5.076 4.340 -0.024 0.000 0.288 94 L C -1.502 175.396 176.870 0.046 0.000 1.033 94 L CA -0.416 54.433 54.840 0.016 0.000 0.807 94 L CB 1.503 43.565 42.059 0.005 0.000 1.209 94 L HN 0.041 nan 8.230 nan 0.000 0.423 95 D N 4.413 124.852 120.400 0.065 0.000 2.492 95 D HA 0.440 5.065 4.640 -0.024 0.000 0.248 95 D C -1.413 174.936 176.300 0.081 0.000 1.101 95 D CA -0.104 53.949 54.000 0.087 0.000 0.840 95 D CB 1.081 41.954 40.800 0.121 0.000 1.209 95 D HN 0.525 nan 8.370 nan 0.000 0.524 96 L N 3.586 124.858 121.223 0.083 0.000 2.318 96 L HA 0.465 4.791 4.340 -0.024 0.000 0.277 96 L C -0.722 176.216 176.870 0.112 0.000 1.008 96 L CA -0.848 54.044 54.840 0.086 0.000 0.846 96 L CB 1.349 43.452 42.059 0.073 0.000 1.220 96 L HN 0.263 nan 8.230 nan 0.000 0.423 97 D N 3.625 124.102 120.400 0.128 0.000 2.256 97 D HA 0.456 5.082 4.640 -0.024 0.000 0.246 97 D C -0.016 176.387 176.300 0.172 0.000 1.042 97 D CA -0.224 53.883 54.000 0.179 0.000 0.841 97 D CB 2.717 43.643 40.800 0.210 0.000 1.223 97 D HN 0.260 nan 8.370 nan 0.000 0.470 98 I N 3.097 123.787 120.570 0.199 0.000 2.363 98 I HA 0.081 4.236 4.170 -0.024 0.000 0.292 98 I C 1.661 177.919 176.117 0.234 0.000 1.075 98 I CA -0.075 61.345 61.300 0.200 0.000 1.333 98 I CB 0.653 38.767 38.000 0.190 0.000 1.415 98 I HN 0.286 nan 8.210 nan 0.000 0.502 99 M N 5.397 125.118 119.600 0.202 0.000 2.134 99 M HA 0.079 4.545 4.480 -0.024 0.000 0.262 99 M C 0.057 176.478 176.300 0.202 0.000 1.076 99 M CA 1.360 56.773 55.300 0.189 0.000 1.143 99 M CB 0.259 32.919 32.600 0.099 0.000 1.346 99 M HN 0.362 nan 8.290 nan 0.000 0.421 100 L N -1.464 119.884 121.223 0.209 0.000 2.350 100 L HA 0.442 4.768 4.340 -0.024 0.000 0.260 100 L C -1.508 175.522 176.870 0.268 0.000 1.015 100 L CA -0.334 54.628 54.840 0.203 0.000 0.821 100 L CB 1.911 44.040 42.059 0.117 0.000 1.370 100 L HN 0.066 nan 8.230 nan 0.000 0.416 101 F N 1.255 121.252 119.950 0.078 0.000 2.810 101 F HA 0.548 5.060 4.527 -0.025 0.000 0.373 101 F C 0.803 176.621 175.800 0.031 0.000 1.174 101 F CA 0.396 58.422 58.000 0.042 0.000 1.141 101 F CB 0.906 39.929 39.000 0.039 0.000 1.420 101 F HN 0.750 nan 8.300 nan 0.000 0.518 102 G N 4.730 113.399 108.800 -0.218 0.000 2.634 102 G HA2 -0.446 3.500 3.960 -0.024 0.000 0.309 102 G HA3 -0.446 3.500 3.960 -0.024 0.000 0.309 102 G C 0.418 175.328 174.900 0.016 0.000 1.265 102 G CA 0.761 45.789 45.100 -0.120 0.000 0.998 102 G HN 0.747 nan 8.290 nan 0.000 0.551 103 N N 1.929 120.651 118.700 0.036 0.000 2.321 103 N HA 0.231 4.957 4.740 -0.024 0.000 0.242 103 N C 0.125 175.693 175.510 0.095 0.000 1.141 103 N CA 0.480 53.565 53.050 0.058 0.000 0.864 103 N CB 0.089 38.600 38.487 0.040 0.000 1.100 103 N HN 0.599 nan 8.380 nan 0.000 0.510 104 E N -0.416 119.872 120.200 0.146 0.000 2.313 104 E HA 0.220 4.556 4.350 -0.024 0.000 0.272 104 E C -0.632 176.051 176.600 0.140 0.000 1.038 104 E CA -0.565 55.931 56.400 0.159 0.000 0.863 104 E CB 2.068 31.914 29.700 0.244 0.000 1.060 104 E HN -0.091 nan 8.360 nan 0.000 0.402 105 V N 4.642 124.617 119.914 0.102 0.000 2.370 105 V HA 0.262 4.367 4.120 -0.024 0.000 0.283 105 V C -0.240 175.889 176.094 0.059 0.000 1.023 105 V CA -0.612 61.740 62.300 0.086 0.000 0.857 105 V CB 0.861 32.726 31.823 0.070 0.000 0.985 105 V HN 0.495 nan 8.190 nan 0.000 0.443 106 I N 4.427 125.027 120.570 0.051 0.000 2.509 106 I HA 0.495 4.651 4.170 -0.024 0.000 0.293 106 I C -0.364 175.761 176.117 0.013 0.000 1.020 106 I CA -0.777 60.531 61.300 0.014 0.000 1.088 106 I CB 1.788 39.776 38.000 -0.019 0.000 1.267 106 I HN 0.653 nan 8.210 nan 0.000 0.430 107 N N 3.295 121.994 118.700 -0.000 0.000 2.707 107 N HA 0.332 5.058 4.740 -0.024 0.000 0.249 107 N C -0.456 175.044 175.510 -0.017 0.000 1.299 107 N CA -0.424 52.623 53.050 -0.005 0.000 0.769 107 N CB 1.699 40.187 38.487 0.002 0.000 1.236 107 N HN 0.736 nan 8.380 nan 0.000 0.524 108 T N -2.612 111.926 114.554 -0.026 0.000 2.883 108 T HA 0.391 4.727 4.350 -0.024 0.000 0.284 108 T C 0.968 175.646 174.700 -0.036 0.000 1.041 108 T CA -0.568 61.513 62.100 -0.031 0.000 1.007 108 T CB 1.481 70.327 68.868 -0.036 0.000 1.220 108 T HN -0.009 nan 8.240 nan 0.000 0.552 109 E N -0.058 120.121 120.200 -0.035 0.000 2.160 109 E HA -0.059 4.276 4.350 -0.024 0.000 0.195 109 E C 2.235 178.809 176.600 -0.043 0.000 0.991 109 E CA 1.300 57.677 56.400 -0.039 0.000 0.810 109 E CB -0.107 29.573 29.700 -0.033 0.000 0.742 109 E HN 0.496 nan 8.360 nan 0.000 0.466 110 R N -0.682 119.794 120.500 -0.041 0.000 2.189 110 R HA 0.262 4.588 4.340 -0.024 0.000 0.203 110 R C 0.171 176.449 176.300 -0.038 0.000 1.012 110 R CA 0.265 56.341 56.100 -0.039 0.000 1.015 110 R CB 0.474 30.752 30.300 -0.037 0.000 0.938 110 R HN 0.083 nan 8.270 nan 0.000 0.472 111 L N 0.582 121.781 121.223 -0.039 0.000 2.408 111 L HA 0.385 4.711 4.340 -0.024 0.000 0.268 111 L C -0.907 175.949 176.870 -0.023 0.000 0.986 111 L CA -0.494 54.328 54.840 -0.030 0.000 0.820 111 L CB 2.691 44.723 42.059 -0.045 0.000 1.303 111 L HN -0.120 nan 8.230 nan 0.000 0.411 112 T N 2.586 117.136 114.554 -0.007 0.000 2.864 112 T HA 0.562 4.897 4.350 -0.024 0.000 0.299 112 T C -0.713 174.025 174.700 0.063 0.000 1.011 112 T CA -0.354 61.754 62.100 0.013 0.000 0.975 112 T CB 1.576 70.438 68.868 -0.010 0.000 0.962 112 T HN 0.159 nan 8.240 nan 0.000 0.448 113 V N 6.060 126.023 119.914 0.081 0.000 2.638 113 V HA 0.436 4.541 4.120 -0.024 0.000 0.306 113 V C -2.447 173.732 176.094 0.141 0.000 1.052 113 V CA -2.408 59.972 62.300 0.134 0.000 0.885 113 V CB 2.216 34.119 31.823 0.133 0.000 0.999 113 V HN 0.580 nan 8.190 nan 0.000 0.424 114 P HA 0.022 nan 4.420 nan 0.000 0.268 114 P C -0.139 177.300 177.300 0.232 0.000 1.208 114 P CA 0.003 63.247 63.100 0.240 0.000 0.777 114 P CB 0.220 32.123 31.700 0.337 0.000 0.875 115 H N 2.986 122.149 119.070 0.155 0.000 3.140 115 H HA -0.145 4.396 4.556 -0.025 0.000 0.316 115 H C 0.850 176.247 175.328 0.116 0.000 0.986 115 H CA 0.517 56.656 56.048 0.151 0.000 1.397 115 H CB 0.375 30.200 29.762 0.105 0.000 1.377 115 H HN 0.512 nan 8.280 nan 0.000 0.585 116 Y N 3.227 123.361 120.300 -0.277 0.000 2.403 116 Y HA -0.099 4.436 4.550 -0.026 0.000 0.291 116 Y C 0.959 176.856 175.900 -0.005 0.000 1.143 116 Y CA 1.408 59.432 58.100 -0.127 0.000 1.257 116 Y CB 0.021 38.371 38.460 -0.183 0.000 0.984 116 Y HN 0.544 nan 8.280 nan 0.000 0.550 117 D N -0.482 119.537 120.400 -0.635 0.000 2.527 117 D HA 0.045 4.671 4.640 -0.024 0.000 0.224 117 D C 1.859 178.031 176.300 -0.213 0.000 1.217 117 D CA 0.442 54.122 54.000 -0.533 0.000 0.819 117 D CB -0.207 40.036 40.800 -0.927 0.000 1.061 117 D HN 0.443 nan 8.370 nan 0.000 0.515 118 M N -0.641 118.949 119.600 -0.016 0.000 2.202 118 M HA -0.084 4.381 4.480 -0.024 0.000 0.262 118 M C 1.279 177.468 176.300 -0.186 0.000 1.063 118 M CA 1.318 56.516 55.300 -0.170 0.000 1.097 118 M CB -0.338 32.222 32.600 -0.067 0.000 1.382 118 M HN -0.189 nan 8.290 nan 0.000 0.413 119 K N 0.564 120.890 120.400 -0.123 0.000 2.442 119 K HA 0.016 4.322 4.320 -0.024 0.000 0.198 119 K C 0.932 177.521 176.600 -0.019 0.000 1.042 119 K CA 0.685 56.912 56.287 -0.100 0.000 0.958 119 K CB -0.264 32.142 32.500 -0.155 0.000 0.766 119 K HN 0.497 nan 8.250 nan 0.000 0.474 120 N N 0.900 119.534 118.700 -0.110 0.000 2.336 120 N HA 0.016 4.741 4.740 -0.024 0.000 0.189 120 N C -0.392 174.864 175.510 -0.424 0.000 1.113 120 N CA 0.333 53.339 53.050 -0.074 0.000 0.858 120 N CB 0.541 38.979 38.487 -0.083 0.000 0.970 120 N HN 0.072 nan 8.380 nan 0.000 0.471 121 R N -0.336 119.759 120.500 -0.675 0.000 2.358 121 R HA 0.303 4.629 4.340 -0.024 0.000 0.309 121 R C 1.139 176.801 176.300 -1.064 0.000 1.026 121 R CA -0.364 55.118 56.100 -1.029 0.000 0.909 121 R CB 1.125 30.624 30.300 -1.334 0.000 1.153 121 R HN -0.061 nan 8.270 nan 0.000 0.515 122 G N 2.553 110.673 108.800 -1.133 0.000 2.450 122 G HA2 -0.294 3.652 3.960 -0.024 0.000 0.220 122 G HA3 -0.294 3.652 3.960 -0.024 0.000 0.220 122 G C 1.082 175.865 174.900 -0.196 0.000 1.130 122 G CA 0.677 45.434 45.100 -0.573 0.000 0.760 122 G HN 0.665 nan 8.290 nan 0.000 0.557 123 F N -0.880 118.972 119.950 -0.164 0.000 2.502 123 F HA 0.344 4.865 4.527 -0.009 0.000 0.298 123 F C 2.265 178.016 175.800 -0.081 0.000 1.111 123 F CA 0.483 58.432 58.000 -0.085 0.000 1.445 123 F CB -0.186 38.761 39.000 -0.087 0.000 1.081 123 F HN 0.077 nan 8.300 nan 0.000 0.558 124 M N -0.060 119.286 119.600 -0.424 0.000 2.556 124 M HA 0.120 4.585 4.480 -0.024 0.000 0.264 124 M C 2.081 178.288 176.300 -0.155 0.000 1.163 124 M CA 0.832 55.983 55.300 -0.249 0.000 1.186 124 M CB -0.085 32.263 32.600 -0.419 0.000 1.321 124 M HN 0.234 nan 8.290 nan 0.000 0.485 125 L N -1.581 119.506 121.223 -0.227 0.000 2.072 125 L HA -0.160 4.166 4.340 -0.024 0.000 0.205 125 L C 2.091 178.887 176.870 -0.124 0.000 1.079 125 L CA 1.454 56.184 54.840 -0.183 0.000 0.752 125 L CB -0.547 41.353 42.059 -0.265 0.000 0.906 125 L HN 0.412 nan 8.230 nan 0.000 0.436 126 W N 0.661 121.900 121.300 -0.101 0.000 2.379 126 W HA -0.103 4.542 4.660 -0.025 0.000 0.307 126 W C -0.281 176.188 176.519 -0.082 0.000 1.200 126 W CA 0.618 57.908 57.345 -0.091 0.000 1.297 126 W CB -1.425 27.908 29.460 -0.212 0.000 1.140 126 W HN 0.091 nan 8.180 nan 0.000 0.507 127 P HA -0.179 nan 4.420 nan 0.000 0.217 127 P C 1.654 179.069 177.300 0.192 0.000 1.150 127 P CA 1.203 64.412 63.100 0.181 0.000 0.832 127 P CB -0.213 31.633 31.700 0.244 0.000 0.787 128 L N -1.325 119.961 121.223 0.105 0.000 2.046 128 L HA -0.094 4.232 4.340 -0.024 0.000 0.208 128 L C 2.185 179.072 176.870 0.029 0.000 1.077 128 L CA 1.721 56.569 54.840 0.013 0.000 0.747 128 L CB -1.469 40.535 42.059 -0.091 0.000 0.896 128 L HN -0.141 nan 8.230 nan 0.000 0.432 129 F N 0.498 120.413 119.950 -0.060 0.000 2.216 129 F HA -0.193 4.319 4.527 -0.025 0.000 0.300 129 F C 2.474 178.312 175.800 0.063 0.000 1.085 129 F CA 1.865 59.837 58.000 -0.046 0.000 1.326 129 F CB -0.292 38.631 39.000 -0.128 0.000 1.027 129 F HN 0.349 nan 8.300 nan 0.000 0.497 130 E N 0.787 121.079 120.200 0.154 0.000 2.085 130 E HA -0.248 4.088 4.350 -0.024 0.000 0.194 130 E C 2.112 178.707 176.600 -0.009 0.000 0.994 130 E CA 2.071 58.531 56.400 0.100 0.000 0.801 130 E CB -0.385 29.480 29.700 0.275 0.000 0.743 130 E HN 0.682 nan 8.360 nan 0.000 0.453 131 I N -3.351 117.235 120.570 0.025 0.000 3.783 131 I HA 0.324 4.479 4.170 -0.024 0.000 0.310 131 I C 0.754 176.864 176.117 -0.011 0.000 1.274 131 I CA 0.305 61.626 61.300 0.035 0.000 1.294 131 I CB 0.785 38.857 38.000 0.120 0.000 1.051 131 I HN -0.001 nan 8.210 nan 0.000 0.435 132 A N 2.289 125.042 122.820 -0.113 0.000 3.453 132 A HA 0.481 4.787 4.320 -0.024 0.000 0.262 132 A C -1.994 175.463 177.584 -0.211 0.000 1.026 132 A CA -0.662 51.284 52.037 -0.151 0.000 0.938 132 A CB -0.165 18.667 19.000 -0.280 0.000 1.246 132 A HN 0.098 nan 8.150 nan 0.000 0.546 133 P HA -0.123 nan 4.420 nan 0.000 0.220 133 P C 0.474 177.713 177.300 -0.102 0.000 1.148 133 P CA 1.233 64.037 63.100 -0.493 0.000 0.803 133 P CB 0.406 31.718 31.700 -0.648 0.000 0.782 134 E N -0.374 119.777 120.200 -0.082 0.000 2.444 134 E HA 0.116 4.451 4.350 -0.024 0.000 0.191 134 E C 0.795 177.380 176.600 -0.026 0.000 1.041 134 E CA -0.632 55.755 56.400 -0.023 0.000 0.883 134 E CB -0.450 29.234 29.700 -0.026 0.000 1.024 134 E HN 0.326 nan 8.360 nan 0.000 0.470 135 L N 1.464 122.647 121.223 -0.067 0.000 2.525 135 L HA -0.006 4.320 4.340 -0.024 0.000 0.278 135 L C -0.440 176.381 176.870 -0.081 0.000 1.218 135 L CA 0.022 54.781 54.840 -0.135 0.000 0.878 135 L CB 0.551 42.430 42.059 -0.300 0.000 1.127 135 L HN -0.244 nan 8.230 nan 0.000 0.492 136 V N 5.437 125.302 119.914 -0.081 0.000 2.495 136 V HA 0.355 4.461 4.120 -0.024 0.000 0.298 136 V C -0.056 176.019 176.094 -0.032 0.000 1.031 136 V CA -0.585 61.724 62.300 0.014 0.000 0.871 136 V CB 1.432 33.276 31.823 0.034 0.000 0.988 136 V HN 0.498 nan 8.190 nan 0.000 0.432 137 F N 4.777 124.723 119.950 -0.007 0.000 2.403 137 F HA 0.325 4.837 4.527 -0.025 0.000 0.320 137 F C -1.019 174.792 175.800 0.018 0.000 1.176 137 F CA -1.539 56.465 58.000 0.006 0.000 1.206 137 F CB 0.305 39.305 39.000 -0.001 0.000 1.235 137 F HN 0.346 nan 8.300 nan 0.000 0.565 138 P HA -0.194 nan 4.420 nan 0.000 0.216 138 P C 0.747 178.115 177.300 0.113 0.000 1.150 138 P CA 1.697 64.876 63.100 0.132 0.000 0.843 138 P CB -0.024 31.754 31.700 0.129 0.000 0.787 139 D N -2.186 118.289 120.400 0.126 0.000 2.340 139 D HA 0.073 4.699 4.640 -0.024 0.000 0.220 139 D C 1.396 177.734 176.300 0.063 0.000 1.039 139 D CA 0.677 54.721 54.000 0.074 0.000 0.866 139 D CB -0.763 40.065 40.800 0.047 0.000 0.913 139 D HN 0.255 nan 8.370 nan 0.000 0.523 140 G N 0.077 108.932 108.800 0.092 0.000 2.194 140 G HA2 -0.271 3.675 3.960 -0.024 0.000 0.236 140 G HA3 -0.271 3.675 3.960 -0.024 0.000 0.236 140 G C -0.015 174.929 174.900 0.073 0.000 0.987 140 G CA -0.030 45.113 45.100 0.071 0.000 0.635 140 G HN 0.453 nan 8.290 nan 0.000 0.520 141 E N 0.400 120.645 120.200 0.075 0.000 2.415 141 E HA 0.481 4.817 4.350 -0.024 0.000 0.262 141 E C 0.626 177.335 176.600 0.182 0.000 1.038 141 E CA 0.388 56.810 56.400 0.036 0.000 0.921 141 E CB 0.400 30.014 29.700 -0.143 0.000 0.950 141 E HN 0.449 nan 8.360 nan 0.000 0.438 142 M N 2.802 122.476 119.600 0.125 0.000 2.364 142 M HA 0.130 4.596 4.480 -0.024 0.000 0.334 142 M C 0.622 177.040 176.300 0.196 0.000 1.107 142 M CA -0.646 54.757 55.300 0.171 0.000 0.988 142 M CB 1.660 34.305 32.600 0.076 0.000 1.673 142 M HN 0.498 nan 8.290 nan 0.000 0.441 143 L N 3.290 124.683 121.223 0.283 0.000 2.043 143 L HA -0.188 4.138 4.340 -0.024 0.000 0.212 143 L C 2.427 179.324 176.870 0.045 0.000 1.075 143 L CA 2.177 57.166 54.840 0.249 0.000 0.752 143 L CB -0.634 41.524 42.059 0.166 0.000 0.891 143 L HN 0.808 nan 8.230 nan 0.000 0.432 144 R N -0.721 119.823 120.500 0.074 0.000 2.091 144 R HA -0.252 4.074 4.340 -0.024 0.000 0.238 144 R C 2.361 178.609 176.300 -0.086 0.000 1.136 144 R CA 2.089 58.172 56.100 -0.028 0.000 0.959 144 R CB -0.439 29.923 30.300 0.103 0.000 0.856 144 R HN 0.713 nan 8.270 nan 0.000 0.437 145 Q N 0.482 120.260 119.800 -0.036 0.000 2.084 145 Q HA -0.180 4.146 4.340 -0.024 0.000 0.202 145 Q C 2.128 178.093 176.000 -0.057 0.000 0.978 145 Q CA 1.885 57.666 55.803 -0.037 0.000 0.844 145 Q CB -0.149 28.569 28.738 -0.033 0.000 0.898 145 Q HN 0.469 nan 8.270 nan 0.000 0.426 146 I N 0.703 121.214 120.570 -0.098 0.000 2.179 146 I HA -0.311 3.845 4.170 -0.024 0.000 0.242 146 I C 2.337 178.331 176.117 -0.205 0.000 1.088 146 I CA 0.948 62.160 61.300 -0.147 0.000 1.357 146 I CB -0.220 37.691 38.000 -0.150 0.000 1.051 146 I HN 0.237 nan 8.210 nan 0.000 0.409 147 L N -0.256 120.806 121.223 -0.269 0.000 2.093 147 L HA -0.251 4.075 4.340 -0.024 0.000 0.208 147 L C 2.715 179.410 176.870 -0.292 0.000 1.085 147 L CA 1.502 56.103 54.840 -0.398 0.000 0.755 147 L CB -0.779 40.812 42.059 -0.779 0.000 0.904 147 L HN 0.341 nan 8.230 nan 0.000 0.435 148 H N -0.445 118.456 119.070 -0.283 0.000 2.353 148 H HA -0.154 4.388 4.556 -0.024 0.000 0.300 148 H C 2.167 177.386 175.328 -0.183 0.000 1.090 148 H CA 2.170 58.103 56.048 -0.191 0.000 1.327 148 H CB 0.064 29.742 29.762 -0.139 0.000 1.383 148 H HN 0.093 nan 8.280 nan 0.000 0.508 149 T N 0.672 115.123 114.554 -0.171 0.000 2.737 149 T HA -0.051 4.285 4.350 -0.024 0.000 0.265 149 T C 1.914 176.422 174.700 -0.320 0.000 1.038 149 T CA 1.136 63.106 62.100 -0.216 0.000 1.144 149 T CB 0.055 68.844 68.868 -0.132 0.000 0.866 149 T HN 0.278 nan 8.240 nan 0.000 0.434 150 R N 0.626 120.863 120.500 -0.437 0.000 2.210 150 R HA 0.384 4.709 4.340 -0.024 0.000 0.203 150 R C 1.613 177.516 176.300 -0.662 0.000 1.010 150 R CA 0.689 56.379 56.100 -0.683 0.000 1.008 150 R CB -0.657 28.881 30.300 -1.270 0.000 0.923 150 R HN 0.393 nan 8.270 nan 0.000 0.469 151 A N 1.050 123.593 122.820 -0.463 0.000 2.872 151 A HA -0.213 4.092 4.320 -0.024 0.000 0.273 151 A C -0.200 177.334 177.584 -0.084 0.000 1.442 151 A CA 0.406 52.306 52.037 -0.228 0.000 0.801 151 A CB -2.606 16.283 19.000 -0.185 0.000 1.031 151 A HN 0.199 nan 8.150 nan 0.000 0.582 152 F N 1.553 121.533 119.950 0.049 0.000 2.629 152 F HA 0.175 4.690 4.527 -0.020 0.000 0.377 152 F C 1.145 177.130 175.800 0.309 0.000 1.101 152 F CA 0.185 58.275 58.000 0.149 0.000 1.301 152 F CB 0.252 39.337 39.000 0.141 0.000 1.062 152 F HN 0.325 nan 8.300 nan 0.000 0.583 153 D N 3.414 124.039 120.400 0.375 0.000 2.443 153 D HA 0.002 4.627 4.640 -0.024 0.000 0.239 153 D C 0.352 176.654 176.300 0.004 0.000 1.136 153 D CA 0.113 54.218 54.000 0.174 0.000 0.879 153 D CB 0.649 41.501 40.800 0.086 0.000 1.195 153 D HN 0.396 nan 8.370 nan 0.000 0.443 154 K N 1.217 121.411 120.400 -0.342 0.000 2.380 154 K HA 0.181 4.487 4.320 -0.024 0.000 0.267 154 K C 0.085 176.404 176.600 -0.469 0.000 0.990 154 K CA -0.185 55.541 56.287 -0.934 0.000 0.946 154 K CB 0.592 32.605 32.500 -0.812 0.000 0.937 154 K HN 0.252 nan 8.250 nan 0.000 0.491 155 L N 2.285 123.227 121.223 -0.468 0.000 2.343 155 L HA 0.241 4.567 4.340 -0.024 0.000 0.275 155 L C 0.140 177.060 176.870 0.082 0.000 1.056 155 L CA -1.089 53.687 54.840 -0.107 0.000 0.804 155 L CB 0.773 42.779 42.059 -0.088 0.000 1.203 155 L HN 0.512 nan 8.230 nan 0.000 0.440 156 N N 1.653 120.429 118.700 0.127 0.000 2.520 156 N HA 0.182 4.908 4.740 -0.024 0.000 0.273 156 N C -0.409 175.249 175.510 0.247 0.000 1.155 156 N CA -0.199 52.931 53.050 0.133 0.000 0.967 156 N CB 0.741 39.260 38.487 0.052 0.000 1.092 156 N HN 0.431 nan 8.380 nan 0.000 0.457 157 K N 0.616 121.103 120.400 0.146 0.000 2.258 157 K HA 0.069 4.375 4.320 -0.024 0.000 0.264 157 K C 0.577 177.250 176.600 0.120 0.000 1.007 157 K CA -0.440 55.873 56.287 0.045 0.000 0.941 157 K CB 1.083 33.538 32.500 -0.076 0.000 0.966 157 K HN 0.477 nan 8.250 nan 0.000 0.480 158 W N 0.000 121.306 121.300 0.010 0.000 2.388 158 W HA 0.000 4.632 4.660 -0.047 0.000 0.303 158 W CA 0.000 57.381 57.345 0.060 0.000 1.226 158 W CB 0.000 29.538 29.460 0.131 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535