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 1kbr_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PATLDLDIML 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 0.000 174.490 174.700 -0.350 0.000 1.109 1 T CA 0.000 61.949 62.100 -0.252 0.000 1.349 1 T CB 0.000 68.633 68.868 -0.391 0.000 0.612 2 V N 2.148 121.861 119.914 -0.336 0.000 2.385 2 V HA 0.722 16.918 4.120 20.127 0.000 0.269 2 V C 0.525 176.321 176.094 -0.496 0.000 1.043 2 V CA -0.459 61.609 62.300 -0.387 0.000 0.906 2 V CB 0.825 32.447 31.823 -0.335 0.000 0.995 2 V HN 1.111 nan 8.190 nan 0.000 0.467 3 A N 4.969 127.484 122.820 -0.509 0.000 2.312 3 A HA 0.812 17.208 4.320 20.127 0.000 0.328 3 A C -1.236 176.111 177.584 -0.396 0.000 1.158 3 A CA -0.446 51.382 52.037 -0.348 0.000 0.821 3 A CB 0.647 19.547 19.000 -0.167 0.000 1.170 3 A HN 0.710 nan 8.150 nan 0.000 0.490 4 Y N 1.586 121.874 120.300 -0.020 0.000 2.334 4 Y HA 0.499 17.131 4.550 20.137 0.000 0.336 4 Y C 0.111 176.028 175.900 0.029 0.000 0.960 4 Y CA -0.261 57.834 58.100 -0.009 0.000 1.164 4 Y CB 1.380 39.818 38.460 -0.037 0.000 1.155 4 Y HN 0.445 nan 8.280 nan 0.000 0.478 5 I N 3.396 124.052 120.570 0.143 0.000 2.404 5 I HA 0.577 16.823 4.170 20.127 0.000 0.293 5 I C -0.153 176.027 176.117 0.106 0.000 0.992 5 I CA -1.027 60.340 61.300 0.112 0.000 1.149 5 I CB 1.627 39.673 38.000 0.076 0.000 1.315 5 I HN 0.624 nan 8.210 nan 0.000 0.446 6 A N 7.820 130.688 122.820 0.079 0.000 2.301 6 A HA 0.758 17.154 4.320 20.127 0.000 0.298 6 A C -0.500 177.123 177.584 0.065 0.000 1.185 6 A CA -0.342 51.733 52.037 0.064 0.000 0.830 6 A CB 0.313 19.323 19.000 0.016 0.000 1.112 6 A HN 0.665 nan 8.150 nan 0.000 0.508 7 I N 1.971 122.579 120.570 0.064 0.000 2.433 7 I HA 0.610 16.856 4.170 20.127 0.000 0.292 7 I C 0.611 176.743 176.117 0.025 0.000 1.001 7 I CA -0.313 61.004 61.300 0.029 0.000 1.119 7 I CB 2.367 40.358 38.000 -0.015 0.000 1.289 7 I HN 0.691 nan 8.210 nan 0.000 0.438 8 G N 2.812 111.630 108.800 0.030 0.000 2.662 8 G HA2 0.643 16.680 3.960 20.127 0.000 0.302 8 G HA3 0.643 16.679 3.960 20.127 0.000 0.302 8 G C -1.558 173.382 174.900 0.068 0.000 1.389 8 G CA -0.447 44.690 45.100 0.062 0.000 0.998 8 G HN 0.482 nan 8.290 nan 0.000 0.502 9 S N 0.053 115.774 115.700 0.035 0.000 2.543 9 S HA 0.449 16.995 4.470 20.127 0.000 0.273 9 S C -0.500 173.937 174.600 -0.271 0.000 1.152 9 S CA -0.745 57.394 58.200 -0.101 0.000 0.910 9 S CB 1.154 64.252 63.200 -0.170 0.000 1.105 9 S HN 0.865 nan 8.310 nan 0.000 0.465 10 N N 4.184 122.589 118.700 -0.492 0.000 2.351 10 N HA 0.202 17.018 4.740 20.127 0.000 0.254 10 N C -0.708 174.634 175.510 -0.281 0.000 1.241 10 N CA -0.289 52.454 53.050 -0.511 0.000 0.883 10 N CB -0.011 37.877 38.487 -0.998 0.000 1.202 10 N HN 0.462 nan 8.380 nan 0.000 0.512 11 L N 1.182 122.280 121.223 -0.208 0.000 2.281 11 L HA 0.490 16.906 4.340 20.127 0.000 0.285 11 L C 1.008 177.818 176.870 -0.100 0.000 1.074 11 L CA 0.074 54.830 54.840 -0.141 0.000 0.817 11 L CB 0.882 42.866 42.059 -0.126 0.000 1.168 11 L HN 0.378 nan 8.230 nan 0.000 0.434 12 A N 3.911 126.687 122.820 -0.073 0.000 5.308 12 A HA -0.274 16.122 4.320 20.127 0.000 0.321 12 A C 0.582 178.153 177.584 -0.022 0.000 1.849 12 A CA 1.287 53.297 52.037 -0.045 0.000 0.713 12 A CB -1.442 17.530 19.000 -0.047 0.000 1.360 12 A HN 0.598 nan 8.150 nan 0.000 0.384 13 S N 2.231 117.921 115.700 -0.016 0.000 2.415 13 S HA 0.535 17.081 4.470 20.127 0.000 0.313 13 S C -1.940 172.640 174.600 -0.033 0.000 1.067 13 S CA -0.267 57.942 58.200 0.016 0.000 1.099 13 S CB 1.184 64.400 63.200 0.027 0.000 0.991 13 S HN 0.468 nan 8.310 nan 0.000 0.491 14 P HA -0.042 nan 4.420 nan 0.000 0.223 14 P C 1.465 178.540 177.300 -0.375 0.000 1.151 14 P CA 0.123 63.076 63.100 -0.245 0.000 0.787 14 P CB 0.179 31.656 31.700 -0.371 0.000 0.788 15 L N 1.280 122.318 121.223 -0.309 0.000 2.012 15 L HA -0.184 16.232 4.340 20.127 0.000 0.210 15 L C 2.223 178.979 176.870 -0.189 0.000 1.073 15 L CA 2.036 56.691 54.840 -0.309 0.000 0.748 15 L CB -1.307 40.718 42.059 -0.058 0.000 0.891 15 L HN 0.024 nan 8.230 nan 0.000 0.431 16 E N -1.919 118.223 120.200 -0.098 0.000 2.208 16 E HA -0.215 16.211 4.350 20.127 0.000 0.193 16 E C 1.777 178.320 176.600 -0.094 0.000 0.988 16 E CA 0.605 56.966 56.400 -0.066 0.000 0.828 16 E CB -0.184 29.499 29.700 -0.028 0.000 0.763 16 E HN 0.559 nan 8.360 nan 0.000 0.478 17 Q N 0.662 120.384 119.800 -0.130 0.000 2.079 17 Q HA -0.079 16.337 4.340 20.127 0.000 0.200 17 Q C 2.452 178.356 176.000 -0.160 0.000 0.974 17 Q CA 1.315 57.039 55.803 -0.131 0.000 0.840 17 Q CB -0.223 28.429 28.738 -0.143 0.000 0.898 17 Q HN 0.289 nan 8.270 nan 0.000 0.430 18 V N 1.961 121.721 119.914 -0.257 0.000 2.453 18 V HA -0.175 16.022 4.120 20.127 0.000 0.247 18 V C 1.890 177.864 176.094 -0.199 0.000 1.048 18 V CA 1.318 63.436 62.300 -0.303 0.000 1.049 18 V CB -0.493 30.978 31.823 -0.586 0.000 0.672 18 V HN 0.309 nan 8.190 nan 0.000 0.457 19 N N 0.764 119.377 118.700 -0.146 0.000 2.166 19 N HA -0.105 16.711 4.740 20.127 0.000 0.186 19 N C 1.886 177.385 175.510 -0.020 0.000 1.019 19 N CA 1.591 54.629 53.050 -0.020 0.000 0.856 19 N CB -0.356 38.146 38.487 0.025 0.000 0.993 19 N HN 0.488 nan 8.380 nan 0.000 0.426 20 A N 0.745 123.540 122.820 -0.042 0.000 1.930 20 A HA 0.059 16.455 4.320 20.127 0.000 0.217 20 A C 2.316 179.883 177.584 -0.028 0.000 1.175 20 A CA 1.735 53.754 52.037 -0.030 0.000 0.627 20 A CB -0.618 18.360 19.000 -0.036 0.000 0.815 20 A HN 0.306 nan 8.150 nan 0.000 0.443 21 A N -0.409 122.384 122.820 -0.045 0.000 1.930 21 A HA 0.059 16.456 4.320 20.127 0.000 0.217 21 A C 2.128 179.703 177.584 -0.015 0.000 1.175 21 A CA 1.260 53.278 52.037 -0.033 0.000 0.627 21 A CB -0.499 18.471 19.000 -0.049 0.000 0.815 21 A HN 0.454 nan 8.150 nan 0.000 0.443 22 L N -0.422 120.795 121.223 -0.011 0.000 2.017 22 L HA -0.210 16.206 4.340 20.127 0.000 0.208 22 L C 2.635 179.511 176.870 0.010 0.000 1.073 22 L CA 1.972 56.822 54.840 0.016 0.000 0.745 22 L CB -0.367 41.723 42.059 0.053 0.000 0.894 22 L HN 0.475 nan 8.230 nan 0.000 0.432 23 K N 0.379 120.783 120.400 0.006 0.000 2.063 23 K HA -0.231 16.166 4.320 20.127 0.000 0.208 23 K C 2.069 178.664 176.600 -0.008 0.000 1.048 23 K CA 1.557 57.844 56.287 0.001 0.000 0.928 23 K CB -0.124 32.376 32.500 0.001 0.000 0.713 23 K HN 0.286 nan 8.250 nan 0.000 0.442 24 A N 1.389 124.205 122.820 -0.008 0.000 1.972 24 A HA -0.097 16.299 4.320 20.127 0.000 0.219 24 A C 2.134 179.708 177.584 -0.016 0.000 1.169 24 A CA 1.077 53.110 52.037 -0.007 0.000 0.635 24 A CB -0.499 18.501 19.000 0.001 0.000 0.810 24 A HN 0.345 nan 8.150 nan 0.000 0.446 25 L N -0.786 120.429 121.223 -0.014 0.000 2.042 25 L HA -0.167 16.249 4.340 20.127 0.000 0.210 25 L C 2.730 179.565 176.870 -0.058 0.000 1.076 25 L CA 1.295 56.120 54.840 -0.025 0.000 0.749 25 L CB -0.689 41.366 42.059 -0.007 0.000 0.893 25 L HN 0.512 nan 8.230 nan 0.000 0.432 26 G N -1.361 107.412 108.800 -0.046 0.000 2.534 26 G HA2 -0.192 15.844 3.960 20.127 0.000 0.217 26 G HA3 -0.192 15.844 3.960 20.127 0.000 0.217 26 G C 0.997 175.841 174.900 -0.094 0.000 1.128 26 G CA 0.373 45.433 45.100 -0.066 0.000 0.784 26 G HN 0.295 nan 8.290 nan 0.000 0.542 27 D N 0.232 120.587 120.400 -0.074 0.000 2.349 27 D HA 0.096 16.812 4.640 20.127 0.000 0.215 27 D C 1.146 177.375 176.300 -0.118 0.000 1.016 27 D CA -0.173 53.782 54.000 -0.075 0.000 0.870 27 D CB 0.304 41.081 40.800 -0.037 0.000 0.917 27 D HN 0.282 nan 8.370 nan 0.000 0.524 28 I N 2.405 122.876 120.570 -0.165 0.000 2.710 28 I HA 0.002 16.249 4.170 20.127 0.000 0.286 28 I C -1.932 173.995 176.117 -0.317 0.000 1.181 28 I CA -1.432 59.689 61.300 -0.298 0.000 1.430 28 I CB 0.367 38.166 38.000 -0.335 0.000 1.367 28 I HN -0.268 nan 8.210 nan 0.000 0.577 29 P HA 0.025 nan 4.420 nan 0.000 0.269 29 P C -0.353 176.823 177.300 -0.207 0.000 1.215 29 P CA -0.107 62.870 63.100 -0.205 0.000 0.780 29 P CB 0.299 31.931 31.700 -0.113 0.000 0.898 30 E N -1.458 118.653 120.200 -0.148 0.000 2.539 30 E HA -0.171 16.256 4.350 20.127 0.000 0.253 30 E C -0.712 175.787 176.600 -0.168 0.000 1.145 30 E CA 0.672 57.021 56.400 -0.085 0.000 0.738 30 E CB -1.927 27.763 29.700 -0.016 0.000 1.308 30 E HN 0.380 nan 8.360 nan 0.000 0.409 31 S N -0.608 114.821 115.700 -0.451 0.000 2.536 31 S HA 0.575 17.121 4.470 20.127 0.000 0.271 31 S C -1.020 173.140 174.600 -0.734 0.000 1.134 31 S CA -0.912 57.041 58.200 -0.412 0.000 0.897 31 S CB 1.422 64.477 63.200 -0.242 0.000 1.094 31 S HN 0.291 nan 8.310 nan 0.000 0.473 32 H N 0.615 119.646 119.070 -0.066 0.000 2.840 32 H HA 0.457 17.088 4.556 20.126 0.000 0.340 32 H C -0.623 174.667 175.328 -0.063 0.000 1.004 32 H CA -0.543 55.470 56.048 -0.058 0.000 1.288 32 H CB 0.888 30.617 29.762 -0.055 0.000 1.607 32 H HN 0.479 nan 8.280 nan 0.000 0.522 33 I N 4.379 124.967 120.570 0.031 0.000 2.587 33 I HA -0.088 16.158 4.170 20.127 0.000 0.284 33 I C 0.771 176.895 176.117 0.011 0.000 1.134 33 I CA 0.354 61.658 61.300 0.005 0.000 1.410 33 I CB 0.656 38.661 38.000 0.007 0.000 1.392 33 I HN 0.616 nan 8.210 nan 0.000 0.545 34 L N 4.689 125.900 121.223 -0.020 0.000 2.130 34 L HA 0.101 16.518 4.340 20.127 0.000 0.200 34 L C 1.011 177.873 176.870 -0.014 0.000 1.075 34 L CA 0.798 55.623 54.840 -0.026 0.000 0.768 34 L CB -0.192 41.830 42.059 -0.061 0.000 0.933 34 L HN 0.735 nan 8.230 nan 0.000 0.451 35 T N -2.096 112.454 114.554 -0.007 0.000 2.894 35 T HA 0.639 17.065 4.350 20.127 0.000 0.309 35 T C -0.999 173.726 174.700 0.041 0.000 1.208 35 T CA -0.624 61.486 62.100 0.016 0.000 1.016 35 T CB 2.266 71.151 68.868 0.029 0.000 1.192 35 T HN -0.204 nan 8.240 nan 0.000 0.491 36 V N 3.035 122.978 119.914 0.048 0.000 2.656 36 V HA 0.695 16.891 4.120 20.127 0.000 0.307 36 V C 0.778 176.921 176.094 0.082 0.000 1.051 36 V CA -0.738 61.614 62.300 0.086 0.000 0.893 36 V CB 1.915 33.796 31.823 0.096 0.000 0.999 36 V HN 1.286 nan 8.190 nan 0.000 0.426 37 S N 3.239 119.030 115.700 0.152 0.000 2.626 37 S HA 0.370 16.916 4.470 20.127 0.000 0.257 37 S C 0.456 175.113 174.600 0.094 0.000 1.288 37 S CA -0.435 57.871 58.200 0.177 0.000 0.980 37 S CB 0.710 64.094 63.200 0.307 0.000 0.975 37 S HN 0.696 nan 8.310 nan 0.000 0.577 38 S N 0.479 116.223 115.700 0.073 0.000 2.587 38 S HA 0.326 16.872 4.470 20.127 0.000 0.260 38 S C -0.483 174.154 174.600 0.061 0.000 1.353 38 S CA -0.116 57.995 58.200 -0.148 0.000 0.995 38 S CB -0.362 62.660 63.200 -0.297 0.000 0.912 38 S HN 0.488 nan 8.310 nan 0.000 0.568 39 F N 1.176 121.046 119.950 -0.134 0.000 2.408 39 F HA 0.488 17.083 4.527 20.113 0.000 0.344 39 F C 0.013 175.739 175.800 -0.122 0.000 1.112 39 F CA -1.423 56.553 58.000 -0.040 0.000 1.096 39 F CB -0.010 38.940 39.000 -0.082 0.000 1.129 39 F HN 0.407 nan 8.300 nan 0.000 0.486 40 Y N 1.255 121.767 120.300 0.354 0.000 2.602 40 Y HA 0.638 17.384 4.550 20.326 0.000 0.330 40 Y C 0.193 176.329 175.900 0.393 0.000 1.114 40 Y CA -1.179 57.112 58.100 0.319 0.000 1.182 40 Y CB 1.539 40.146 38.460 0.245 0.000 1.305 40 Y HN 0.424 nan 8.280 nan 0.000 0.502 41 R N 0.335 121.140 120.500 0.510 0.000 2.513 41 R HA 0.569 16.986 4.340 20.127 0.000 0.301 41 R C -1.663 174.817 176.300 0.300 0.000 0.968 41 R CA -0.382 56.003 56.100 0.475 0.000 0.872 41 R CB 1.333 31.819 30.300 0.309 0.000 1.177 41 R HN 0.760 nan 8.270 nan 0.000 0.444 42 T N 7.114 121.828 114.554 0.266 0.000 2.833 42 T HA 0.380 16.806 4.350 20.127 0.000 0.297 42 T C -2.548 172.254 174.700 0.170 0.000 1.015 42 T CA -1.339 60.853 62.100 0.153 0.000 0.963 42 T CB 1.694 70.546 68.868 -0.027 0.000 0.955 42 T HN 0.489 nan 8.240 nan 0.000 0.449 43 P HA 0.328 nan 4.420 nan 0.000 0.274 43 P C -2.635 174.741 177.300 0.126 0.000 1.246 43 P CA -1.557 61.613 63.100 0.116 0.000 0.795 43 P CB -0.151 31.595 31.700 0.075 0.000 1.006 44 P HA 0.209 nan 4.420 nan 0.000 0.276 44 P C -0.462 176.892 177.300 0.091 0.000 1.244 44 P CA -0.314 62.867 63.100 0.136 0.000 0.801 44 P CB 0.446 32.219 31.700 0.122 0.000 1.006 45 L N 1.077 122.351 121.223 0.084 0.000 2.426 45 L HA 0.523 16.939 4.340 20.127 0.000 0.271 45 L C 1.377 178.284 176.870 0.062 0.000 1.169 45 L CA 1.436 56.317 54.840 0.068 0.000 0.836 45 L CB -0.772 41.326 42.059 0.065 0.000 1.112 45 L HN 0.898 nan 8.230 nan 0.000 0.465 46 G N 3.072 111.902 108.800 0.051 0.000 2.663 46 G HA2 -0.077 15.959 3.960 20.127 0.000 0.686 46 G HA3 -0.077 15.959 3.960 20.127 0.000 0.686 46 G C -2.241 172.682 174.900 0.039 0.000 1.288 46 G CA -0.315 44.811 45.100 0.043 0.000 0.836 46 G HN 0.515 nan 8.290 nan 0.000 0.584 47 P HA 0.116 nan 4.420 nan 0.000 0.245 47 P C 0.635 177.950 177.300 0.025 0.000 1.203 47 P CA 0.371 63.487 63.100 0.026 0.000 0.792 47 P CB 0.254 31.967 31.700 0.021 0.000 0.997 48 Q N 1.288 121.106 119.800 0.030 0.000 2.333 48 Q HA 0.017 16.433 4.340 20.127 0.000 0.299 48 Q C 0.245 176.261 176.000 0.026 0.000 1.067 48 Q CA 0.769 56.590 55.803 0.029 0.000 0.943 48 Q CB -0.374 28.385 28.738 0.035 0.000 1.233 48 Q HN 0.069 nan 8.270 nan 0.000 0.401 49 D N 3.751 124.163 120.400 0.020 0.000 2.422 49 D HA -0.041 16.675 4.640 20.127 0.000 0.263 49 D C -0.458 175.853 176.300 0.017 0.000 1.334 49 D CA 0.548 54.557 54.000 0.015 0.000 1.105 49 D CB 0.033 40.839 40.800 0.010 0.000 1.107 49 D HN 0.358 nan 8.370 nan 0.000 0.522 50 Q N 1.484 121.297 119.800 0.022 0.000 2.394 50 Q HA 0.461 16.877 4.340 20.127 0.000 0.273 50 Q C -2.380 173.629 176.000 0.014 0.000 1.089 50 Q CA -1.903 53.911 55.803 0.019 0.000 0.812 50 Q CB 1.939 30.699 28.738 0.037 0.000 1.353 50 Q HN 0.069 nan 8.270 nan 0.000 0.438 51 P HA 0.010 nan 4.420 nan 0.000 0.267 51 P C -1.036 176.272 177.300 0.014 0.000 1.200 51 P CA 0.022 63.118 63.100 -0.006 0.000 0.772 51 P CB 0.493 32.163 31.700 -0.051 0.000 0.855 52 D N 0.952 121.404 120.400 0.086 0.000 2.339 52 D HA 0.133 16.849 4.640 20.127 0.000 0.245 52 D C -0.259 176.178 176.300 0.229 0.000 1.115 52 D CA 0.260 54.370 54.000 0.183 0.000 0.917 52 D CB 0.183 41.088 40.800 0.174 0.000 1.192 52 D HN 0.280 nan 8.370 nan 0.000 0.428 53 Y N 0.450 120.848 120.300 0.164 0.000 2.308 53 Y HA 0.290 16.918 4.550 20.130 0.000 0.329 53 Y C 0.409 176.381 175.900 0.120 0.000 1.111 53 Y CA -0.493 57.643 58.100 0.060 0.000 1.179 53 Y CB 1.071 39.485 38.460 -0.077 0.000 1.201 53 Y HN 0.155 nan 8.280 nan 0.000 0.483 54 L N 4.847 126.069 121.223 -0.002 0.000 2.282 54 L HA 0.462 16.878 4.340 20.127 0.000 0.288 54 L C -1.260 175.563 176.870 -0.079 0.000 1.033 54 L CA -0.380 54.313 54.840 -0.246 0.000 0.807 54 L CB 0.493 41.979 42.059 -0.954 0.000 1.209 54 L HN 0.747 nan 8.230 nan 0.000 0.423 55 N N 4.050 122.797 118.700 0.080 0.000 2.321 55 N HA 0.835 17.651 4.740 20.127 0.000 0.299 55 N C -1.184 174.472 175.510 0.243 0.000 1.048 55 N CA -0.507 52.636 53.050 0.155 0.000 0.836 55 N CB 2.154 40.795 38.487 0.256 0.000 1.269 55 N HN 0.670 nan 8.380 nan 0.000 0.486 56 A N 0.631 123.566 122.820 0.192 0.000 2.594 56 A HA 0.904 17.300 4.320 20.127 0.000 0.291 56 A C -1.540 176.165 177.584 0.202 0.000 1.105 56 A CA -0.748 51.462 52.037 0.289 0.000 0.694 56 A CB 1.293 20.478 19.000 0.308 0.000 1.291 56 A HN 0.684 nan 8.150 nan 0.000 0.410 57 A N 0.071 123.020 122.820 0.215 0.000 2.365 57 A HA 0.768 17.164 4.320 20.127 0.000 0.318 57 A C -1.062 176.632 177.584 0.183 0.000 1.091 57 A CA -0.526 51.613 52.037 0.171 0.000 0.763 57 A CB 1.376 20.459 19.000 0.138 0.000 1.248 57 A HN 1.523 nan 8.150 nan 0.000 0.442 58 V N 1.019 121.031 119.914 0.163 0.000 2.638 58 V HA 0.674 16.870 4.120 20.127 0.000 0.306 58 V C 0.348 176.477 176.094 0.058 0.000 1.052 58 V CA -0.512 61.855 62.300 0.112 0.000 0.885 58 V CB 1.583 33.448 31.823 0.071 0.000 0.999 58 V HN 1.272 nan 8.190 nan 0.000 0.424 59 A N 4.907 127.708 122.820 -0.031 0.000 2.302 59 A HA 0.769 17.165 4.320 20.127 0.000 0.295 59 A C -0.831 176.619 177.584 -0.224 0.000 1.235 59 A CA -0.180 51.667 52.037 -0.317 0.000 0.876 59 A CB 0.309 19.149 19.000 -0.266 0.000 1.133 59 A HN 0.861 nan 8.150 nan 0.000 0.533 60 L N 2.295 123.355 121.223 -0.272 0.000 2.343 60 L HA 0.556 16.972 4.340 20.127 0.000 0.278 60 L C -0.165 176.591 176.870 -0.190 0.000 0.996 60 L CA -0.405 54.336 54.840 -0.165 0.000 0.831 60 L CB 1.696 43.688 42.059 -0.111 0.000 1.232 60 L HN 0.730 nan 8.230 nan 0.000 0.413 61 E N 2.966 123.098 120.200 -0.113 0.000 2.290 61 E HA 0.475 16.902 4.350 20.127 0.000 0.277 61 E C -0.922 175.650 176.600 -0.046 0.000 1.035 61 E CA 0.227 56.574 56.400 -0.088 0.000 0.873 61 E CB 0.926 30.615 29.700 -0.018 0.000 1.029 61 E HN 0.603 nan 8.360 nan 0.000 0.419 62 T N 2.164 116.667 114.554 -0.084 0.000 2.923 62 T HA 0.363 16.790 4.350 20.127 0.000 0.311 62 T C 0.018 174.721 174.700 0.004 0.000 1.183 62 T CA -0.060 62.021 62.100 -0.032 0.000 1.020 62 T CB 0.817 69.672 68.868 -0.021 0.000 1.165 62 T HN 0.401 nan 8.240 nan 0.000 0.482 63 S N 3.274 119.000 115.700 0.044 0.000 2.539 63 S HA 0.384 16.930 4.470 20.127 0.000 0.221 63 S C 0.697 175.358 174.600 0.101 0.000 0.987 63 S CA -0.496 57.743 58.200 0.065 0.000 0.929 63 S CB -0.380 62.852 63.200 0.054 0.000 0.832 63 S HN 0.615 nan 8.310 nan 0.000 0.492 64 L N 2.080 123.373 121.223 0.118 0.000 2.473 64 L HA 0.464 16.881 4.340 20.127 0.000 0.268 64 L C 0.993 177.990 176.870 0.211 0.000 1.215 64 L CA -0.442 54.482 54.840 0.141 0.000 0.823 64 L CB 0.187 42.326 42.059 0.132 0.000 1.099 64 L HN 0.316 nan 8.230 nan 0.000 0.483 65 A N 2.994 125.879 122.820 0.108 0.000 2.332 65 A HA 0.331 16.727 4.320 20.127 0.000 0.258 65 A C -1.678 175.806 177.584 -0.168 0.000 1.087 65 A CA -1.158 50.885 52.037 0.010 0.000 0.802 65 A CB 0.006 18.994 19.000 -0.021 0.000 1.042 65 A HN 0.596 nan 8.150 nan 0.000 0.489 66 P HA -0.172 nan 4.420 nan 0.000 0.216 66 P C 1.245 178.377 177.300 -0.280 0.000 1.150 66 P CA 1.593 64.216 63.100 -0.795 0.000 0.837 66 P CB 0.190 31.315 31.700 -0.958 0.000 0.786 67 E N -0.094 119.998 120.200 -0.180 0.000 2.110 67 E HA -0.210 16.216 4.350 20.127 0.000 0.193 67 E C 1.765 178.343 176.600 -0.036 0.000 0.988 67 E CA 0.990 57.339 56.400 -0.086 0.000 0.804 67 E CB -0.121 29.538 29.700 -0.069 0.000 0.745 67 E HN 0.319 nan 8.360 nan 0.000 0.458 68 E N 0.229 120.422 120.200 -0.011 0.000 2.072 68 E HA -0.188 16.238 4.350 20.127 0.000 0.191 68 E C 2.137 178.833 176.600 0.159 0.000 0.985 68 E CA 0.751 57.188 56.400 0.061 0.000 0.801 68 E CB -0.068 29.689 29.700 0.094 0.000 0.750 68 E HN 0.175 nan 8.360 nan 0.000 0.452 69 L N 1.131 122.434 121.223 0.134 0.000 2.083 69 L HA -0.129 16.287 4.340 20.127 0.000 0.209 69 L C 2.141 179.097 176.870 0.144 0.000 1.083 69 L CA 1.171 56.121 54.840 0.183 0.000 0.752 69 L CB -0.369 41.810 42.059 0.200 0.000 0.899 69 L HN 0.128 nan 8.230 nan 0.000 0.433 70 L N 0.103 121.367 121.223 0.068 0.000 2.042 70 L HA -0.220 16.196 4.340 20.127 0.000 0.210 70 L C 2.223 179.113 176.870 0.033 0.000 1.076 70 L CA 1.745 56.614 54.840 0.049 0.000 0.749 70 L CB -1.109 40.958 42.059 0.013 0.000 0.893 70 L HN 0.379 nan 8.230 nan 0.000 0.432 71 N N -0.753 117.942 118.700 -0.008 0.000 2.104 71 N HA -0.215 16.601 4.740 20.127 0.000 0.190 71 N C 1.871 177.317 175.510 -0.108 0.000 1.024 71 N CA 1.774 54.767 53.050 -0.094 0.000 0.853 71 N CB -0.595 37.777 38.487 -0.191 0.000 1.008 71 N HN 0.564 nan 8.380 nan 0.000 0.424 72 H N 0.210 119.287 119.070 0.012 0.000 2.357 72 H HA -0.014 16.618 4.556 20.126 0.000 0.301 72 H C 2.082 177.420 175.328 0.016 0.000 1.082 72 H CA 1.863 57.918 56.048 0.011 0.000 1.342 72 H CB -0.339 29.429 29.762 0.010 0.000 1.389 72 H HN 0.431 nan 8.280 nan 0.000 0.511 73 T N -0.673 113.963 114.554 0.137 0.000 2.821 73 T HA -0.134 16.292 4.350 20.127 0.000 0.267 73 T C 1.933 176.670 174.700 0.062 0.000 1.046 73 T CA 0.976 63.131 62.100 0.092 0.000 1.139 73 T CB -0.176 68.747 68.868 0.092 0.000 0.871 73 T HN 0.325 nan 8.240 nan 0.000 0.454 74 Q N 0.585 120.412 119.800 0.046 0.000 2.084 74 Q HA -0.069 16.348 4.340 20.127 0.000 0.202 74 Q C 2.621 178.630 176.000 0.015 0.000 0.978 74 Q CA 1.348 57.167 55.803 0.028 0.000 0.844 74 Q CB -0.230 28.515 28.738 0.012 0.000 0.898 74 Q HN 0.570 nan 8.270 nan 0.000 0.426 75 R N 0.954 121.457 120.500 0.005 0.000 2.080 75 R HA -0.166 16.250 4.340 20.127 0.000 0.236 75 R C 2.137 178.447 176.300 0.017 0.000 1.137 75 R CA 1.489 57.589 56.100 0.001 0.000 0.943 75 R CB -0.304 29.988 30.300 -0.014 0.000 0.846 75 R HN 0.230 nan 8.270 nan 0.000 0.431 76 I N 0.939 121.530 120.570 0.035 0.000 2.208 76 I HA -0.254 15.992 4.170 20.127 0.000 0.245 76 I C 2.248 178.373 176.117 0.013 0.000 1.097 76 I CA 1.517 62.833 61.300 0.027 0.000 1.363 76 I CB -0.375 37.646 38.000 0.035 0.000 1.051 76 I HN 0.331 nan 8.210 nan 0.000 0.413 77 E N 0.801 121.013 120.200 0.018 0.000 2.097 77 E HA -0.234 16.192 4.350 20.127 0.000 0.196 77 E C 2.328 178.928 176.600 -0.000 0.000 1.000 77 E CA 1.301 57.709 56.400 0.012 0.000 0.804 77 E CB -0.111 29.605 29.700 0.026 0.000 0.740 77 E HN 0.489 nan 8.360 nan 0.000 0.454 78 L N 0.365 121.588 121.223 0.001 0.000 2.044 78 L HA -0.202 16.214 4.340 20.127 0.000 0.205 78 L C 2.522 179.384 176.870 -0.013 0.000 1.075 78 L CA 1.177 56.012 54.840 -0.008 0.000 0.747 78 L CB -0.303 41.752 42.059 -0.006 0.000 0.903 78 L HN 0.139 nan 8.230 nan 0.000 0.435 79 Q N -0.690 119.105 119.800 -0.008 0.000 2.230 79 Q HA -0.161 16.255 4.340 20.127 0.000 0.202 79 Q C 1.800 177.792 176.000 -0.015 0.000 0.963 79 Q CA 1.035 56.833 55.803 -0.009 0.000 0.866 79 Q CB 0.176 28.914 28.738 -0.001 0.000 0.931 79 Q HN 0.558 nan 8.270 nan 0.000 0.452 80 Q N -0.941 118.850 119.800 -0.016 0.000 2.280 80 Q HA 0.168 16.584 4.340 20.127 0.000 0.228 80 Q C 0.585 176.565 176.000 -0.034 0.000 0.857 80 Q CA 0.122 55.911 55.803 -0.025 0.000 0.939 80 Q CB 1.258 29.982 28.738 -0.022 0.000 1.114 80 Q HN 0.176 nan 8.270 nan 0.000 0.514 81 G N 0.498 109.279 108.800 -0.032 0.000 2.535 81 G HA2 0.248 16.284 3.960 20.127 0.000 0.303 81 G HA3 0.248 16.284 3.960 20.127 0.000 0.303 81 G C 0.009 174.876 174.900 -0.055 0.000 1.237 81 G CA -0.539 44.535 45.100 -0.044 0.000 0.986 81 G HN 0.030 nan 8.290 nan 0.000 0.494 82 R N 0.419 120.875 120.500 -0.073 0.000 3.782 82 R HA 0.184 16.601 4.340 20.127 0.000 0.291 82 R C 0.985 177.223 176.300 -0.103 0.000 1.539 82 R CA -0.236 55.812 56.100 -0.085 0.000 1.345 82 R CB 0.366 30.606 30.300 -0.100 0.000 1.408 82 R HN 0.273 nan 8.270 nan 0.000 0.654 83 V N 0.008 119.873 119.914 -0.082 0.000 2.379 83 V HA -0.156 16.040 4.120 20.127 0.000 0.243 83 V C 2.484 178.532 176.094 -0.076 0.000 1.035 83 V CA 1.390 63.636 62.300 -0.089 0.000 1.035 83 V CB -0.368 31.421 31.823 -0.057 0.000 0.673 83 V HN 0.406 nan 8.190 nan 0.000 0.457 84 R N 0.719 121.187 120.500 -0.053 0.000 2.091 84 R HA -0.144 16.272 4.340 20.127 0.000 0.238 84 R C 2.016 178.288 176.300 -0.047 0.000 1.136 84 R CA 1.585 57.660 56.100 -0.041 0.000 0.959 84 R CB -0.061 30.221 30.300 -0.030 0.000 0.856 84 R HN 0.398 nan 8.270 nan 0.000 0.437 85 K N -1.007 119.360 120.400 -0.056 0.000 2.404 85 K HA 0.199 16.595 4.320 20.127 0.000 0.194 85 K C 0.211 176.766 176.600 -0.074 0.000 1.023 85 K CA 0.333 56.588 56.287 -0.054 0.000 1.094 85 K CB 1.323 33.794 32.500 -0.048 0.000 0.841 85 K HN 0.202 nan 8.250 nan 0.000 0.523 86 A N 1.096 123.852 122.820 -0.107 0.000 4.238 86 A HA 0.525 16.921 4.320 20.127 0.000 0.196 86 A C -1.335 176.115 177.584 -0.224 0.000 0.732 86 A CA -0.524 51.413 52.037 -0.166 0.000 0.721 86 A CB 0.722 19.604 19.000 -0.196 0.000 1.642 86 A HN 0.038 nan 8.150 nan 0.000 0.861 87 E N -0.658 119.298 120.200 -0.406 0.000 2.277 87 E HA 0.592 17.018 4.350 20.127 0.000 0.266 87 E C 0.475 176.743 176.600 -0.554 0.000 0.901 87 E CA -0.735 55.320 56.400 -0.575 0.000 0.782 87 E CB 1.815 30.776 29.700 -1.233 0.000 1.228 87 E HN 0.493 nan 8.360 nan 0.000 0.424 88 R N 1.420 121.724 120.500 -0.328 0.000 2.143 88 R HA -0.209 16.208 4.340 20.127 0.000 0.239 88 R C 1.991 178.239 176.300 -0.087 0.000 1.126 88 R CA 2.829 58.869 56.100 -0.100 0.000 0.927 88 R CB -0.336 30.040 30.300 0.127 0.000 0.860 88 R HN 0.728 nan 8.270 nan 0.000 0.433 89 W N 0.554 121.873 121.300 0.032 0.000 2.407 89 W HA 0.172 16.907 4.660 20.125 0.000 0.305 89 W C 0.729 177.275 176.519 0.044 0.000 1.196 89 W CA 0.191 57.561 57.345 0.041 0.000 1.311 89 W CB -1.431 28.051 29.460 0.037 0.000 1.135 89 W HN 0.126 nan 8.180 nan 0.000 0.514 90 G N 3.994 112.335 108.800 -0.766 0.000 2.945 90 G HA2 -0.190 15.846 3.960 20.127 0.000 0.304 90 G HA3 -0.190 15.846 3.960 20.127 0.000 0.304 90 G C -0.866 173.973 174.900 -0.102 0.000 0.260 90 G CA 0.096 44.781 45.100 -0.692 0.000 1.210 90 G HN 0.112 nan 8.290 nan 0.000 0.218 91 P HA -0.183 nan 4.420 nan 0.000 0.218 91 P C 1.050 178.362 177.300 0.019 0.000 1.152 91 P CA 2.142 65.303 63.100 0.102 0.000 0.857 91 P CB 0.050 31.804 31.700 0.090 0.000 0.787 92 A N -0.750 122.030 122.820 -0.065 0.000 2.320 92 A HA 0.517 16.913 4.320 20.127 0.000 0.287 92 A C 0.239 177.760 177.584 -0.105 0.000 1.181 92 A CA 0.230 52.194 52.037 -0.121 0.000 0.831 92 A CB 0.176 19.103 19.000 -0.122 0.000 1.102 92 A HN 0.141 nan 8.150 nan 0.000 0.513 93 T N 1.290 115.781 114.554 -0.105 0.000 2.821 93 T HA 0.516 16.942 4.350 20.127 0.000 0.306 93 T C -1.873 172.806 174.700 -0.034 0.000 1.313 93 T CA -0.384 61.695 62.100 -0.036 0.000 1.012 93 T CB 1.031 69.937 68.868 0.063 0.000 1.298 93 T HN 1.148 nan 8.240 nan 0.000 0.502 94 L N 3.005 124.221 121.223 -0.011 0.000 2.319 94 L HA 0.706 17.122 4.340 20.127 0.000 0.281 94 L C -1.418 175.474 176.870 0.035 0.000 1.005 94 L CA -0.206 54.631 54.840 -0.005 0.000 0.828 94 L CB 1.429 43.469 42.059 -0.032 0.000 1.227 94 L HN 0.518 nan 8.230 nan 0.000 0.415 95 D N 6.297 126.733 120.400 0.060 0.000 2.391 95 D HA 0.481 17.198 4.640 20.127 0.000 0.245 95 D C -0.837 175.501 176.300 0.064 0.000 1.069 95 D CA 0.091 54.138 54.000 0.079 0.000 0.831 95 D CB 2.456 43.322 40.800 0.110 0.000 1.204 95 D HN 0.490 nan 8.370 nan 0.000 0.503 96 L N 2.534 123.798 121.223 0.069 0.000 2.342 96 L HA 0.370 16.786 4.340 20.127 0.000 0.276 96 L C -0.483 176.442 176.870 0.093 0.000 0.997 96 L CA -0.638 54.244 54.840 0.069 0.000 0.838 96 L CB 1.668 43.762 42.059 0.059 0.000 1.224 96 L HN 0.099 nan 8.230 nan 0.000 0.416 97 D N 4.339 124.795 120.400 0.093 0.000 2.505 97 D HA 0.424 17.140 4.640 20.127 0.000 0.249 97 D C -0.200 176.177 176.300 0.128 0.000 1.082 97 D CA -0.404 53.670 54.000 0.124 0.000 0.839 97 D CB 3.162 44.017 40.800 0.092 0.000 1.317 97 D HN 0.296 nan 8.370 nan 0.000 0.497 98 I N 2.897 123.567 120.570 0.166 0.000 2.406 98 I HA 0.046 16.292 4.170 20.127 0.000 0.293 98 I C 1.832 178.079 176.117 0.216 0.000 1.101 98 I CA 0.076 61.488 61.300 0.187 0.000 1.334 98 I CB 0.521 38.638 38.000 0.195 0.000 1.421 98 I HN 0.278 nan 8.210 nan 0.000 0.513 99 M N 5.752 125.467 119.600 0.192 0.000 2.216 99 M HA 0.175 16.731 4.480 20.127 0.000 0.264 99 M C 0.169 176.605 176.300 0.225 0.000 1.080 99 M CA 1.337 56.750 55.300 0.189 0.000 1.153 99 M CB 0.315 32.979 32.600 0.108 0.000 1.356 99 M HN 0.397 nan 8.290 nan 0.000 0.432 100 L N -1.309 120.058 121.223 0.240 0.000 2.472 100 L HA 0.409 16.825 4.340 20.127 0.000 0.260 100 L C -1.583 175.457 176.870 0.284 0.000 0.963 100 L CA -0.586 54.401 54.840 0.244 0.000 0.829 100 L CB 2.774 44.948 42.059 0.191 0.000 1.348 100 L HN -0.077 nan 8.230 nan 0.000 0.408 101 F N 2.182 122.193 119.950 0.102 0.000 2.552 101 F HA 0.630 17.232 4.527 20.126 0.000 0.369 101 F C 0.809 176.642 175.800 0.055 0.000 1.112 101 F CA 0.373 58.412 58.000 0.066 0.000 1.129 101 F CB 0.920 39.954 39.000 0.057 0.000 1.360 101 F HN 0.684 nan 8.300 nan 0.000 0.473 102 G N 4.559 113.268 108.800 -0.151 0.000 2.574 102 G HA2 -0.422 15.614 3.960 20.127 0.000 0.286 102 G HA3 -0.422 15.614 3.960 20.127 0.000 0.286 102 G C 0.416 175.349 174.900 0.055 0.000 1.212 102 G CA 0.569 45.635 45.100 -0.057 0.000 0.979 102 G HN 0.654 nan 8.290 nan 0.000 0.557 103 N N 2.098 120.842 118.700 0.074 0.000 2.273 103 N HA 0.210 17.026 4.740 20.127 0.000 0.231 103 N C 0.228 175.805 175.510 0.112 0.000 1.134 103 N CA 0.485 53.584 53.050 0.081 0.000 0.856 103 N CB 0.081 38.602 38.487 0.057 0.000 1.068 103 N HN 0.585 nan 8.380 nan 0.000 0.510 104 E N -0.284 120.013 120.200 0.161 0.000 2.366 104 E HA 0.167 16.593 4.350 20.127 0.000 0.266 104 E C -0.518 176.164 176.600 0.137 0.000 1.051 104 E CA -0.229 56.266 56.400 0.158 0.000 0.884 104 E CB 1.981 31.811 29.700 0.216 0.000 1.006 104 E HN -0.128 nan 8.360 nan 0.000 0.417 105 V N 4.400 124.373 119.914 0.099 0.000 2.350 105 V HA 0.346 16.542 4.120 20.127 0.000 0.285 105 V C -0.206 175.922 176.094 0.056 0.000 1.014 105 V CA -0.485 61.865 62.300 0.083 0.000 0.831 105 V CB 0.678 32.543 31.823 0.071 0.000 1.000 105 V HN 0.492 nan 8.190 nan 0.000 0.433 106 I N 5.054 125.654 120.570 0.050 0.000 2.418 106 I HA 0.496 16.742 4.170 20.127 0.000 0.287 106 I C -0.355 175.774 176.117 0.019 0.000 1.008 106 I CA -0.302 61.010 61.300 0.020 0.000 1.104 106 I CB 1.760 39.756 38.000 -0.006 0.000 1.264 106 I HN 0.482 nan 8.210 nan 0.000 0.438 107 N N 5.475 124.180 118.700 0.008 0.000 2.682 107 N HA 0.372 17.188 4.740 20.127 0.000 0.252 107 N C -0.837 174.668 175.510 -0.009 0.000 1.081 107 N CA -0.277 52.773 53.050 0.002 0.000 0.844 107 N CB 2.053 40.543 38.487 0.004 0.000 1.167 107 N HN 0.719 nan 8.380 nan 0.000 0.523 108 T N -2.929 111.616 114.554 -0.015 0.000 2.865 108 T HA 0.318 16.744 4.350 20.127 0.000 0.294 108 T C 0.986 175.672 174.700 -0.024 0.000 1.119 108 T CA -0.689 61.400 62.100 -0.019 0.000 1.007 108 T CB 2.519 71.374 68.868 -0.021 0.000 1.225 108 T HN 0.230 nan 8.240 nan 0.000 0.515 109 E N 0.443 120.628 120.200 -0.024 0.000 2.085 109 E HA -0.212 16.214 4.350 20.127 0.000 0.194 109 E C 2.042 178.627 176.600 -0.026 0.000 0.994 109 E CA 1.512 57.896 56.400 -0.027 0.000 0.801 109 E CB -0.007 29.679 29.700 -0.023 0.000 0.743 109 E HN 0.663 nan 8.360 nan 0.000 0.453 110 R N -0.373 120.114 120.500 -0.021 0.000 2.280 110 R HA 0.136 16.552 4.340 20.127 0.000 0.195 110 R C 0.036 176.331 176.300 -0.010 0.000 0.935 110 R CA 0.018 56.109 56.100 -0.015 0.000 1.033 110 R CB 0.198 30.489 30.300 -0.014 0.000 0.964 110 R HN 0.049 nan 8.270 nan 0.000 0.489 111 L N 0.772 121.988 121.223 -0.012 0.000 2.516 111 L HA 0.412 16.828 4.340 20.127 0.000 0.267 111 L C -1.726 175.145 176.870 0.002 0.000 0.957 111 L CA -0.180 54.658 54.840 -0.002 0.000 0.860 111 L CB 2.693 44.741 42.059 -0.019 0.000 1.265 111 L HN 0.009 nan 8.230 nan 0.000 0.403 112 T N 4.317 118.884 114.554 0.021 0.000 2.786 112 T HA 0.752 17.179 4.350 20.127 0.000 0.283 112 T C -1.016 173.729 174.700 0.075 0.000 0.992 112 T CA -0.384 61.735 62.100 0.031 0.000 0.954 112 T CB 1.426 70.303 68.868 0.015 0.000 0.934 112 T HN 0.321 nan 8.240 nan 0.000 0.440 113 V N 6.204 126.167 119.914 0.082 0.000 2.638 113 V HA 0.414 16.610 4.120 20.127 0.000 0.306 113 V C -2.378 173.795 176.094 0.132 0.000 1.052 113 V CA -2.373 60.004 62.300 0.128 0.000 0.885 113 V CB 2.064 33.968 31.823 0.133 0.000 0.999 113 V HN 0.632 nan 8.190 nan 0.000 0.424 114 P HA -0.006 nan 4.420 nan 0.000 0.267 114 P C -0.128 177.290 177.300 0.196 0.000 1.201 114 P CA 0.061 63.288 63.100 0.211 0.000 0.775 114 P CB 0.204 32.059 31.700 0.258 0.000 0.854 115 H N 2.967 122.113 119.070 0.126 0.000 3.094 115 H HA -0.128 16.508 4.556 20.134 0.000 0.320 115 H C 0.891 176.246 175.328 0.045 0.000 1.000 115 H CA 0.460 56.571 56.048 0.105 0.000 1.413 115 H CB 0.379 30.172 29.762 0.052 0.000 1.405 115 H HN 0.516 nan 8.280 nan 0.000 0.586 116 Y N 3.107 123.152 120.300 -0.424 0.000 2.333 116 Y HA -0.122 16.510 4.550 20.138 0.000 0.290 116 Y C 1.166 177.015 175.900 -0.085 0.000 1.144 116 Y CA 1.427 59.401 58.100 -0.210 0.000 1.228 116 Y CB -0.038 38.282 38.460 -0.232 0.000 0.985 116 Y HN 0.537 nan 8.280 nan 0.000 0.542 117 D N -0.196 119.716 120.400 -0.814 0.000 2.469 117 D HA 0.040 16.756 4.640 20.127 0.000 0.215 117 D C 1.909 178.096 176.300 -0.188 0.000 1.154 117 D CA 0.409 54.114 54.000 -0.492 0.000 0.832 117 D CB -0.213 40.138 40.800 -0.748 0.000 1.008 117 D HN 0.509 nan 8.370 nan 0.000 0.506 118 M N -0.698 118.894 119.600 -0.013 0.000 2.213 118 M HA -0.072 16.484 4.480 20.127 0.000 0.263 118 M C 1.334 177.531 176.300 -0.173 0.000 1.062 118 M CA 1.295 56.518 55.300 -0.128 0.000 1.105 118 M CB -0.317 32.270 32.600 -0.022 0.000 1.385 118 M HN -0.208 nan 8.290 nan 0.000 0.417 119 K N 0.655 120.960 120.400 -0.159 0.000 2.442 119 K HA -0.005 16.391 4.320 20.127 0.000 0.198 119 K C 0.938 177.525 176.600 -0.023 0.000 1.042 119 K CA 0.840 57.022 56.287 -0.175 0.000 0.958 119 K CB -0.269 32.058 32.500 -0.289 0.000 0.766 119 K HN 0.519 nan 8.250 nan 0.000 0.474 120 N N 0.729 119.409 118.700 -0.033 0.000 2.254 120 N HA 0.015 16.831 4.740 20.127 0.000 0.190 120 N C -0.366 175.217 175.510 0.122 0.000 1.107 120 N CA 0.282 53.383 53.050 0.085 0.000 0.869 120 N CB 0.593 39.068 38.487 -0.020 0.000 0.983 120 N HN 0.093 nan 8.380 nan 0.000 0.487 121 R N 0.122 120.504 120.500 -0.196 0.000 2.239 121 R HA 0.337 16.753 4.340 20.127 0.000 0.332 121 R C 1.177 177.011 176.300 -0.777 0.000 0.988 121 R CA -0.355 55.413 56.100 -0.554 0.000 0.859 121 R CB 1.022 30.694 30.300 -1.047 0.000 1.148 121 R HN -0.059 nan 8.270 nan 0.000 0.482 122 G N 2.825 111.232 108.800 -0.656 0.000 2.450 122 G HA2 -0.292 15.744 3.960 20.127 0.000 0.220 122 G HA3 -0.292 15.744 3.960 20.127 0.000 0.220 122 G C 1.071 175.780 174.900 -0.319 0.000 1.130 122 G CA 0.593 45.233 45.100 -0.767 0.000 0.760 122 G HN 0.692 nan 8.290 nan 0.000 0.557 123 F N -0.826 119.045 119.950 -0.132 0.000 2.604 123 F HA 0.365 16.959 4.527 20.112 0.000 0.298 123 F C 2.276 177.991 175.800 -0.142 0.000 1.131 123 F CA 0.364 58.309 58.000 -0.092 0.000 1.457 123 F CB -0.197 38.783 39.000 -0.033 0.000 1.095 123 F HN 0.066 nan 8.300 nan 0.000 0.574 124 M N -0.061 119.246 119.600 -0.489 0.000 2.556 124 M HA 0.113 16.669 4.480 20.127 0.000 0.264 124 M C 2.097 178.211 176.300 -0.311 0.000 1.163 124 M CA 0.850 55.948 55.300 -0.336 0.000 1.186 124 M CB -0.177 32.159 32.600 -0.440 0.000 1.321 124 M HN 0.213 nan 8.290 nan 0.000 0.485 125 L N -1.421 119.512 121.223 -0.484 0.000 2.109 125 L HA -0.131 16.286 4.340 20.127 0.000 0.207 125 L C 2.117 178.729 176.870 -0.429 0.000 1.086 125 L CA 1.448 55.990 54.840 -0.496 0.000 0.760 125 L CB -0.501 41.085 42.059 -0.789 0.000 0.910 125 L HN 0.432 nan 8.230 nan 0.000 0.437 126 W N 0.787 121.861 121.300 -0.376 0.000 2.379 126 W HA -0.099 4.381 4.660 -0.299 0.000 0.307 126 W C -0.240 176.128 176.519 -0.252 0.000 1.200 126 W CA 0.432 57.604 57.345 -0.287 0.000 1.297 126 W CB -1.673 27.555 29.460 -0.387 0.000 1.140 126 W HN 0.104 nan 8.180 nan 0.000 0.507 127 P HA -0.200 nan 4.420 nan 0.000 0.216 127 P C 1.690 179.029 177.300 0.065 0.000 1.150 127 P CA 1.277 64.351 63.100 -0.043 0.000 0.837 127 P CB -0.268 31.428 31.700 -0.007 0.000 0.786 128 L N -1.282 119.933 121.223 -0.014 0.000 2.046 128 L HA -0.115 16.301 4.340 20.127 0.000 0.208 128 L C 2.255 179.102 176.870 -0.039 0.000 1.077 128 L CA 1.750 56.547 54.840 -0.073 0.000 0.747 128 L CB -1.485 40.466 42.059 -0.180 0.000 0.896 128 L HN -0.147 nan 8.230 nan 0.000 0.432 129 F N 0.412 120.289 119.950 -0.121 0.000 2.234 129 F HA -0.179 16.405 4.527 20.096 0.000 0.299 129 F C 2.443 178.260 175.800 0.028 0.000 1.087 129 F CA 1.813 59.773 58.000 -0.067 0.000 1.340 129 F CB -0.266 38.691 39.000 -0.071 0.000 1.031 129 F HN 0.337 nan 8.300 nan 0.000 0.500 130 E N 0.670 120.910 120.200 0.066 0.000 2.085 130 E HA -0.240 16.186 4.350 20.127 0.000 0.194 130 E C 2.087 178.648 176.600 -0.065 0.000 0.994 130 E CA 1.962 58.367 56.400 0.008 0.000 0.801 130 E CB -0.351 29.465 29.700 0.193 0.000 0.743 130 E HN 0.690 nan 8.360 nan 0.000 0.453 131 I N -3.491 117.067 120.570 -0.020 0.000 3.860 131 I HA 0.340 16.587 4.170 20.127 0.000 0.319 131 I C 0.626 176.728 176.117 -0.025 0.000 1.279 131 I CA 0.181 61.484 61.300 0.005 0.000 1.220 131 I CB 0.965 39.022 38.000 0.094 0.000 1.027 131 I HN -0.006 nan 8.210 nan 0.000 0.428 132 A N 2.280 125.027 122.820 -0.121 0.000 3.422 132 A HA 0.480 16.876 4.320 20.127 0.000 0.271 132 A C -1.996 175.467 177.584 -0.201 0.000 1.104 132 A CA -0.650 51.300 52.037 -0.145 0.000 0.899 132 A CB -0.142 18.721 19.000 -0.230 0.000 1.309 132 A HN 0.115 nan 8.150 nan 0.000 0.580 133 P HA -0.123 nan 4.420 nan 0.000 0.220 133 P C 0.397 177.670 177.300 -0.045 0.000 1.148 133 P CA 1.188 64.026 63.100 -0.437 0.000 0.803 133 P CB 0.391 31.703 31.700 -0.648 0.000 0.782 134 E N -0.248 119.923 120.200 -0.049 0.000 2.437 134 E HA 0.113 16.539 4.350 20.127 0.000 0.189 134 E C 0.776 177.363 176.600 -0.021 0.000 1.054 134 E CA -0.623 55.778 56.400 0.001 0.000 0.874 134 E CB -0.479 29.216 29.700 -0.008 0.000 1.011 134 E HN 0.329 nan 8.360 nan 0.000 0.474 135 L N 1.314 122.496 121.223 -0.069 0.000 2.490 135 L HA 0.023 16.439 4.340 20.127 0.000 0.274 135 L C -0.447 176.350 176.870 -0.122 0.000 1.201 135 L CA -0.060 54.683 54.840 -0.161 0.000 0.869 135 L CB 0.644 42.496 42.059 -0.346 0.000 1.123 135 L HN -0.238 nan 8.230 nan 0.000 0.484 136 V N 5.287 125.129 119.914 -0.120 0.000 2.487 136 V HA 0.338 16.535 4.120 20.127 0.000 0.298 136 V C -0.084 175.962 176.094 -0.080 0.000 1.028 136 V CA -0.634 61.647 62.300 -0.032 0.000 0.860 136 V CB 1.352 33.189 31.823 0.024 0.000 0.991 136 V HN 0.498 nan 8.190 nan 0.000 0.427 137 F N 5.017 124.960 119.950 -0.011 0.000 2.490 137 F HA 0.258 16.850 4.527 20.109 0.000 0.336 137 F C -0.985 174.823 175.800 0.014 0.000 1.178 137 F CA -1.271 56.727 58.000 -0.002 0.000 1.301 137 F CB 0.256 39.249 39.000 -0.011 0.000 1.175 137 F HN 0.361 nan 8.300 nan 0.000 0.593 138 P HA -0.180 nan 4.420 nan 0.000 0.218 138 P C 0.853 178.221 177.300 0.114 0.000 1.148 138 P CA 1.521 64.700 63.100 0.131 0.000 0.822 138 P CB -0.035 31.743 31.700 0.130 0.000 0.784 139 D N -1.493 118.982 120.400 0.126 0.000 2.363 139 D HA 0.014 16.731 4.640 20.127 0.000 0.226 139 D C 1.407 177.749 176.300 0.070 0.000 1.020 139 D CA 0.848 54.894 54.000 0.077 0.000 0.892 139 D CB -0.799 40.029 40.800 0.047 0.000 0.900 139 D HN 0.245 nan 8.370 nan 0.000 0.531 140 G N 0.174 109.033 108.800 0.098 0.000 2.176 140 G HA2 -0.271 15.765 3.960 20.127 0.000 0.232 140 G HA3 -0.271 15.765 3.960 20.127 0.000 0.232 140 G C -0.012 174.946 174.900 0.095 0.000 0.986 140 G CA -0.005 45.144 45.100 0.082 0.000 0.643 140 G HN 0.448 nan 8.290 nan 0.000 0.522 141 E N 0.589 120.860 120.200 0.118 0.000 2.384 141 E HA 0.396 16.822 4.350 20.127 0.000 0.266 141 E C 0.746 177.482 176.600 0.227 0.000 1.012 141 E CA 0.123 56.588 56.400 0.107 0.000 0.901 141 E CB 0.328 30.017 29.700 -0.018 0.000 0.967 141 E HN 0.433 nan 8.360 nan 0.000 0.435 142 M N 3.835 123.523 119.600 0.147 0.000 2.146 142 M HA 0.037 16.594 4.480 20.127 0.000 0.357 142 M C 1.066 177.473 176.300 0.178 0.000 1.261 142 M CA -0.378 55.013 55.300 0.150 0.000 1.106 142 M CB 0.965 33.621 32.600 0.094 0.000 1.612 142 M HN 0.524 nan 8.290 nan 0.000 0.470 143 L N 5.263 126.615 121.223 0.214 0.000 2.043 143 L HA -0.231 16.186 4.340 20.127 0.000 0.212 143 L C 2.672 179.547 176.870 0.009 0.000 1.075 143 L CA 2.160 57.109 54.840 0.182 0.000 0.752 143 L CB -0.548 41.575 42.059 0.107 0.000 0.891 143 L HN 0.793 nan 8.230 nan 0.000 0.432 144 R N -0.907 119.620 120.500 0.044 0.000 2.105 144 R HA -0.244 16.172 4.340 20.127 0.000 0.239 144 R C 2.224 178.528 176.300 0.008 0.000 1.135 144 R CA 1.965 58.042 56.100 -0.038 0.000 0.967 144 R CB -0.969 29.418 30.300 0.146 0.000 0.861 144 R HN 0.585 nan 8.270 nan 0.000 0.442 145 Q N 0.828 120.665 119.800 0.062 0.000 2.123 145 Q HA -0.042 16.374 4.340 20.127 0.000 0.199 145 Q C 2.215 178.228 176.000 0.023 0.000 0.966 145 Q CA 1.307 57.156 55.803 0.076 0.000 0.845 145 Q CB 0.015 28.782 28.738 0.048 0.000 0.907 145 Q HN 0.476 nan 8.270 nan 0.000 0.439 146 I N 0.708 121.264 120.570 -0.022 0.000 2.208 146 I HA -0.325 15.921 4.170 20.127 0.000 0.245 146 I C 1.999 178.084 176.117 -0.053 0.000 1.097 146 I CA 1.059 62.328 61.300 -0.052 0.000 1.363 146 I CB -0.187 37.773 38.000 -0.067 0.000 1.051 146 I HN 0.247 nan 8.210 nan 0.000 0.413 147 L N -0.428 120.692 121.223 -0.172 0.000 2.362 147 L HA -0.177 16.240 4.340 20.127 0.000 0.219 147 L C 2.286 179.038 176.870 -0.196 0.000 1.134 147 L CA 0.796 55.468 54.840 -0.279 0.000 0.807 147 L CB -0.659 40.920 42.059 -0.800 0.000 0.927 147 L HN 0.375 nan 8.230 nan 0.000 0.447 148 H N -1.170 117.848 119.070 -0.086 0.000 2.544 148 H HA 0.046 16.694 4.556 20.153 0.000 0.269 148 H C 2.059 177.355 175.328 -0.054 0.000 0.970 148 H CA 1.645 57.668 56.048 -0.041 0.000 1.219 148 H CB 0.461 30.202 29.762 -0.033 0.000 1.421 148 H HN 0.406 nan 8.280 nan 0.000 0.555 149 T N -2.483 112.081 114.554 0.018 0.000 2.955 149 T HA 0.225 16.651 4.350 20.127 0.000 0.251 149 T C 0.975 175.586 174.700 -0.148 0.000 1.002 149 T CA -0.331 61.741 62.100 -0.046 0.000 0.970 149 T CB 0.871 69.713 68.868 -0.043 0.000 1.091 149 T HN -0.003 nan 8.240 nan 0.000 0.495 150 R N 1.080 121.419 120.500 -0.268 0.000 2.598 150 R HA 0.773 17.189 4.340 20.127 0.000 0.279 150 R C -0.679 175.179 176.300 -0.737 0.000 0.984 150 R CA -0.668 55.114 56.100 -0.530 0.000 0.999 150 R CB 1.378 31.277 30.300 -0.668 0.000 1.114 150 R HN 0.294 nan 8.270 nan 0.000 0.493 151 A N 2.893 125.325 122.820 -0.646 0.000 2.276 151 A HA 0.537 16.933 4.320 20.127 0.000 0.300 151 A C -0.963 176.263 177.584 -0.597 0.000 1.235 151 A CA -0.236 51.543 52.037 -0.429 0.000 0.867 151 A CB -0.020 18.846 19.000 -0.225 0.000 1.137 151 A HN 0.484 nan 8.150 nan 0.000 0.527 152 F N 0.567 120.549 119.950 0.054 0.000 2.579 152 F HA 0.384 17.072 4.527 20.269 0.000 0.324 152 F C 0.248 176.119 175.800 0.119 0.000 1.058 152 F CA -1.096 56.957 58.000 0.089 0.000 0.944 152 F CB 1.197 40.295 39.000 0.164 0.000 1.245 152 F HN 0.479 nan 8.300 nan 0.000 0.477 153 D N 1.085 121.692 120.400 0.345 0.000 2.382 153 D HA 0.081 16.797 4.640 20.127 0.000 0.240 153 D C -0.165 176.276 176.300 0.236 0.000 1.146 153 D CA -0.038 54.103 54.000 0.235 0.000 0.897 153 D CB 0.622 41.548 40.800 0.210 0.000 1.197 153 D HN 0.329 nan 8.370 nan 0.000 0.432 154 K N 0.720 121.209 120.400 0.149 0.000 2.489 154 K HA 0.140 16.536 4.320 20.127 0.000 0.278 154 K C -0.222 176.434 176.600 0.092 0.000 1.000 154 K CA -0.026 56.315 56.287 0.089 0.000 1.012 154 K CB 0.392 32.923 32.500 0.053 0.000 0.903 154 K HN 0.206 nan 8.250 nan 0.000 0.485 155 L N 3.756 124.994 121.223 0.026 0.000 2.457 155 L HA 0.306 16.722 4.340 20.127 0.000 0.266 155 L C -1.211 175.716 176.870 0.096 0.000 0.979 155 L CA -0.467 54.426 54.840 0.089 0.000 0.857 155 L CB 1.138 43.262 42.059 0.110 0.000 1.213 155 L HN 0.498 nan 8.230 nan 0.000 0.418 156 N N 3.427 122.205 118.700 0.129 0.000 2.493 156 N HA 0.337 17.153 4.740 20.127 0.000 0.275 156 N C -0.512 175.099 175.510 0.168 0.000 1.186 156 N CA -0.428 52.682 53.050 0.101 0.000 0.978 156 N CB 1.234 39.745 38.487 0.042 0.000 1.184 156 N HN 0.524 nan 8.380 nan 0.000 0.487 157 K N 0.177 120.597 120.400 0.033 0.000 2.219 157 K HA 0.064 16.460 4.320 20.127 0.000 0.258 157 K C 0.576 177.220 176.600 0.073 0.000 1.008 157 K CA -0.426 55.800 56.287 -0.101 0.000 0.928 157 K CB 1.126 33.484 32.500 -0.237 0.000 0.983 157 K HN 0.477 nan 8.250 nan 0.000 0.484 158 W N 0.000 121.271 121.300 -0.048 0.000 2.388 158 W HA 0.000 16.726 4.660 20.111 0.000 0.303 158 W CA 0.000 57.363 57.345 0.030 0.000 1.226 158 W CB 0.000 29.520 29.460 0.100 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535