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 1rah_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 T N 1.674 116.220 114.554 -0.014 0.000 2.893 2 T HA 0.495 4.845 4.350 -0.000 0.000 0.324 2 T C -0.953 173.683 174.700 -0.107 0.000 1.082 2 T CA -0.212 61.863 62.100 -0.041 0.000 0.983 2 T CB 0.278 69.103 68.868 -0.071 0.000 1.005 2 T HN 0.470 nan 8.240 nan 0.000 0.475 3 H N 2.083 121.157 119.070 0.006 0.000 2.806 3 H HA 0.204 4.759 4.556 -0.000 0.000 0.218 3 H C 0.276 175.608 175.328 0.008 0.000 1.392 3 H CA -0.859 55.192 56.048 0.006 0.000 1.358 3 H CB -0.012 29.753 29.762 0.005 0.000 1.944 3 H HN 0.703 nan 8.280 nan 0.000 0.530 4 D N 0.717 121.197 120.400 0.132 0.000 4.553 4 D HA -0.453 4.187 4.640 -0.000 0.000 0.265 4 D C 1.857 178.193 176.300 0.061 0.000 0.755 4 D CA 2.993 57.039 54.000 0.078 0.000 1.832 4 D CB -0.512 40.339 40.800 0.085 0.000 1.065 4 D HN 0.701 nan 8.370 nan 0.000 0.415 5 N N 1.012 119.752 118.700 0.066 0.000 1.879 5 N HA -0.440 4.300 4.740 -0.000 0.000 0.133 5 N C 1.167 176.701 175.510 0.039 0.000 0.197 5 N CA 3.290 56.369 53.050 0.048 0.000 1.443 5 N CB -1.329 37.187 38.487 0.048 0.000 1.134 5 N HN 0.658 nan 8.380 nan 0.000 0.591 6 K N 0.381 120.803 120.400 0.036 0.000 2.044 6 K HA 0.171 4.491 4.320 -0.000 0.000 0.204 6 K C 1.225 177.841 176.600 0.027 0.000 1.049 6 K CA 0.773 57.079 56.287 0.032 0.000 0.945 6 K CB -0.095 32.424 32.500 0.032 0.000 0.724 6 K HN 0.192 nan 8.250 nan 0.000 0.440 7 L N 0.285 121.522 121.223 0.024 0.000 4.378 7 L HA -0.371 3.969 4.340 -0.000 0.000 0.460 7 L C 1.255 178.135 176.870 0.017 0.000 1.060 7 L CA 2.441 57.291 54.840 0.018 0.000 0.975 7 L CB -2.581 39.488 42.059 0.017 0.000 1.784 7 L HN 0.788 nan 8.230 nan 0.000 1.117 8 Q N -3.495 116.317 119.800 0.021 0.000 6.655 8 Q HA -0.039 4.301 4.340 -0.000 0.000 0.319 8 Q C 0.505 176.521 176.000 0.027 0.000 0.872 8 Q CA 1.250 57.066 55.803 0.022 0.000 0.822 8 Q CB -2.047 nan 28.738 nan 0.000 0.389 8 Q HN 1.283 nan 8.270 nan 0.000 1.025 9 V N 0.991 120.921 119.914 0.027 0.000 2.673 9 V HA 0.566 4.686 4.120 -0.000 0.000 0.303 9 V C 0.242 176.356 176.094 0.034 0.000 1.046 9 V CA 0.184 62.500 62.300 0.027 0.000 1.126 9 V CB 0.697 32.535 31.823 0.024 0.000 0.934 9 V HN 0.621 nan 8.190 nan 0.000 0.487 10 E N 2.590 122.808 120.200 0.030 0.000 0.980 10 E HA -0.014 4.336 4.350 -0.000 0.000 0.327 10 E C 0.420 177.040 176.600 0.033 0.000 0.537 10 E CA 1.439 57.855 56.400 0.027 0.000 1.202 10 E CB -1.225 28.482 29.700 0.011 0.000 0.593 10 E HN 1.254 nan 8.360 nan 0.000 0.345 11 A N 3.343 126.201 122.820 0.064 0.000 2.306 11 A HA 0.706 5.026 4.320 -0.000 0.000 0.314 11 A C 0.008 177.601 177.584 0.016 0.000 1.164 11 A CA -0.673 51.413 52.037 0.081 0.000 0.822 11 A CB 0.663 19.777 19.000 0.189 0.000 1.130 11 A HN 0.458 nan 8.150 nan 0.000 0.496 12 I N 0.941 121.444 120.570 -0.113 0.000 2.846 12 I HA 0.397 4.567 4.170 -0.000 0.000 0.307 12 I C 1.095 176.862 176.117 -0.583 0.000 1.053 12 I CA -0.685 60.468 61.300 -0.246 0.000 1.050 12 I CB 2.012 39.914 38.000 -0.163 0.000 1.239 12 I HN 0.882 nan 8.210 nan 0.000 0.439 13 K N 2.762 122.744 120.400 -0.696 0.000 1.980 13 K HA 0.133 4.453 4.320 -0.000 0.000 0.208 13 K C -0.000 176.398 176.600 -0.336 0.000 1.043 13 K CA 1.147 56.948 56.287 -0.810 0.000 0.938 13 K CB 0.300 32.538 32.500 -0.437 0.000 0.724 13 K HN 0.614 nan 8.250 nan 0.000 0.438 14 R N -1.225 119.167 120.500 -0.180 0.000 2.744 14 R HA 0.649 4.988 4.340 -0.000 0.000 0.279 14 R C -0.489 175.682 176.300 -0.215 0.000 0.977 14 R CA -0.792 55.277 56.100 -0.051 0.000 0.906 14 R CB 2.187 32.565 30.300 0.129 0.000 1.197 14 R HN 0.340 nan 8.270 nan 0.000 0.463 15 G N 0.362 108.964 108.800 -0.330 0.000 2.351 15 G HA2 0.218 4.178 3.960 -0.000 0.000 0.279 15 G HA3 0.218 4.178 3.960 -0.000 0.000 0.279 15 G C -1.485 173.218 174.900 -0.328 0.000 1.297 15 G CA -0.768 44.009 45.100 -0.538 0.000 0.886 15 G HN 0.502 nan 8.290 nan 0.000 0.493 16 T N -0.230 114.182 114.554 -0.236 0.000 2.863 16 T HA 0.648 4.998 4.350 -0.000 0.000 0.285 16 T C -0.805 173.853 174.700 -0.071 0.000 1.009 16 T CA -0.426 61.618 62.100 -0.094 0.000 0.989 16 T CB 2.011 70.827 68.868 -0.087 0.000 1.004 16 T HN 0.802 nan 8.240 nan 0.000 0.455 17 V N 3.953 123.848 119.914 -0.031 0.000 2.407 17 V HA 0.449 4.569 4.120 -0.000 0.000 0.291 17 V C -0.359 175.727 176.094 -0.013 0.000 1.018 17 V CA -0.766 61.520 62.300 -0.024 0.000 0.842 17 V CB 1.161 32.979 31.823 -0.009 0.000 0.996 17 V HN 0.772 nan 8.190 nan 0.000 0.426 18 I N 4.544 125.102 120.570 -0.020 0.000 2.331 18 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 18 I C -0.168 175.947 176.117 -0.002 0.000 0.998 18 I CA 0.017 61.306 61.300 -0.018 0.000 1.267 18 I CB 1.238 39.215 38.000 -0.040 0.000 1.386 18 I HN 0.535 nan 8.210 nan 0.000 0.476 19 D N 4.927 125.337 120.400 0.016 0.000 2.477 19 D HA 0.173 4.813 4.640 -0.000 0.000 0.234 19 D C 0.238 176.581 176.300 0.071 0.000 1.048 19 D CA -0.307 53.719 54.000 0.044 0.000 0.959 19 D CB 1.410 42.244 40.800 0.056 0.000 1.408 19 D HN 0.737 nan 8.370 nan 0.000 0.496 20 H N 1.191 120.267 119.070 0.010 0.000 2.770 20 H HA -0.155 4.401 4.556 -0.000 0.000 0.309 20 H C -0.622 174.717 175.328 0.018 0.000 1.206 20 H CA 0.135 56.191 56.048 0.013 0.000 1.147 20 H CB -1.136 28.632 29.762 0.010 0.000 1.422 20 H HN 0.326 nan 8.280 nan 0.000 0.420 21 I N 1.688 122.149 120.570 -0.182 0.000 2.471 21 I HA 0.023 4.193 4.170 -0.000 0.000 0.286 21 I C -1.137 174.862 176.117 -0.197 0.000 1.079 21 I CA -1.807 59.384 61.300 -0.181 0.000 1.398 21 I CB 0.888 38.849 38.000 -0.064 0.000 1.403 21 I HN 0.077 nan 8.210 nan 0.000 0.530 22 P HA -0.159 nan 4.420 nan 0.000 0.229 22 P C -0.116 177.177 177.300 -0.012 0.000 1.147 22 P CA 0.801 63.833 63.100 -0.114 0.000 0.766 22 P CB -0.046 31.617 31.700 -0.062 0.000 0.775 23 A N -2.119 120.703 122.820 0.002 0.000 2.435 23 A HA -0.144 4.176 4.320 -0.000 0.000 0.686 23 A C 0.769 178.376 177.584 0.038 0.000 0.138 23 A CA 0.152 52.206 52.037 0.027 0.000 0.024 23 A CB -1.859 17.160 19.000 0.032 0.000 3.974 23 A HN 0.099 nan 8.150 nan 0.000 0.548 24 Q N -1.027 118.804 119.800 0.051 0.000 2.169 24 Q HA -0.297 4.043 4.340 -0.000 0.000 0.193 24 Q C 1.059 177.112 176.000 0.090 0.000 0.674 24 Q CA 2.427 58.273 55.803 0.071 0.000 1.468 24 Q CB -1.101 27.672 28.738 0.059 0.000 1.784 24 Q HN 1.180 nan 8.270 nan 0.000 0.697 25 I N -1.757 118.858 120.570 0.075 0.000 2.716 25 I HA 0.011 4.181 4.170 -0.000 0.000 0.259 25 I C 2.286 178.443 176.117 0.067 0.000 1.172 25 I CA 1.415 62.766 61.300 0.085 0.000 1.478 25 I CB -1.578 36.473 38.000 0.085 0.000 1.104 25 I HN 0.331 nan 8.210 nan 0.000 0.439 26 G N 1.006 109.846 108.800 0.067 0.000 2.556 26 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.220 26 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.220 26 G C 1.672 176.624 174.900 0.087 0.000 1.156 26 G CA 0.808 45.948 45.100 0.067 0.000 0.766 26 G HN 0.325 nan 8.290 nan 0.000 0.583 27 F N 1.101 121.050 119.950 -0.002 0.000 2.335 27 F HA 0.267 4.794 4.527 -0.000 0.000 0.296 27 F C 2.626 178.414 175.800 -0.020 0.000 1.091 27 F CA 0.865 58.860 58.000 -0.009 0.000 1.399 27 F CB 0.010 39.004 39.000 -0.009 0.000 1.067 27 F HN 0.010 nan 8.300 nan 0.000 0.520 28 K N 0.301 120.694 120.400 -0.012 0.000 2.020 28 K HA -0.207 4.112 4.320 -0.000 0.000 0.212 28 K C 2.034 178.512 176.600 -0.203 0.000 1.050 28 K CA 2.100 58.320 56.287 -0.112 0.000 0.929 28 K CB -0.621 31.838 32.500 -0.069 0.000 0.714 28 K HN 0.312 nan 8.250 nan 0.000 0.443 29 L N 0.952 122.119 121.223 -0.095 0.000 2.079 29 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 29 L C 2.393 179.264 176.870 0.002 0.000 1.081 29 L CA 1.052 55.931 54.840 0.066 0.000 0.752 29 L CB -0.606 41.486 42.059 0.055 0.000 0.896 29 L HN 0.208 nan 8.230 nan 0.000 0.433 30 L N -0.888 120.221 121.223 -0.190 0.000 2.093 30 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 30 L C 2.681 179.386 176.870 -0.275 0.000 1.085 30 L CA 0.936 55.633 54.840 -0.238 0.000 0.755 30 L CB -0.434 41.397 42.059 -0.381 0.000 0.904 30 L HN 0.226 nan 8.230 nan 0.000 0.435 31 S N 0.258 115.715 115.700 -0.405 0.000 2.326 31 S HA -0.106 4.364 4.470 -0.000 0.000 0.211 31 S C 1.942 176.369 174.600 -0.288 0.000 1.031 31 S CA 0.955 58.951 58.200 -0.340 0.000 0.985 31 S CB -0.525 62.474 63.200 -0.334 0.000 0.961 31 S HN 0.225 nan 8.310 nan 0.000 0.436 32 L N -0.001 120.993 121.223 -0.381 0.000 2.021 32 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 32 L C 1.892 178.326 176.870 -0.727 0.000 1.074 32 L CA 1.580 56.058 54.840 -0.603 0.000 0.760 32 L CB -0.561 40.974 42.059 -0.872 0.000 0.889 32 L HN 0.261 nan 8.230 nan 0.000 0.433 33 F N -0.556 119.296 119.950 -0.163 0.000 2.732 33 F HA 0.110 4.637 4.527 -0.000 0.000 0.303 33 F C 0.854 176.599 175.800 -0.092 0.000 1.110 33 F CA -0.301 57.633 58.000 -0.110 0.000 1.355 33 F CB -0.393 38.544 39.000 -0.105 0.000 1.081 33 F HN -0.092 nan 8.300 nan 0.000 0.565 34 K N 0.700 121.075 120.400 -0.042 0.000 3.278 34 K HA -0.220 4.100 4.320 -0.000 0.000 0.270 34 K C 0.681 177.276 176.600 -0.007 0.000 0.955 34 K CA 0.009 56.270 56.287 -0.043 0.000 0.723 34 K CB -1.638 30.838 32.500 -0.041 0.000 1.382 34 K HN 0.420 nan 8.250 nan 0.000 0.461 35 L N -0.592 120.627 121.223 -0.008 0.000 2.341 35 L HA -0.083 4.257 4.340 -0.000 0.000 0.214 35 L C 2.537 179.387 176.870 -0.032 0.000 1.115 35 L CA 1.538 56.371 54.840 -0.012 0.000 0.820 35 L CB -0.439 41.611 42.059 -0.015 0.000 0.944 35 L HN 0.537 nan 8.230 nan 0.000 0.452 36 T N -3.537 110.990 114.554 -0.044 0.000 3.085 36 T HA -0.059 4.291 4.350 -0.000 0.000 0.263 36 T C 0.877 175.563 174.700 -0.024 0.000 1.127 36 T CA 0.124 62.203 62.100 -0.034 0.000 1.103 36 T CB -0.285 68.562 68.868 -0.034 0.000 0.921 36 T HN 0.276 nan 8.240 nan 0.000 0.510 37 E N 1.947 122.133 120.200 -0.024 0.000 1.999 37 E HA 0.304 4.654 4.350 -0.000 0.000 0.296 37 E C -0.275 176.316 176.600 -0.015 0.000 1.187 37 E CA -0.214 56.175 56.400 -0.017 0.000 1.229 37 E CB -0.077 29.613 29.700 -0.017 0.000 1.131 37 E HN 0.327 nan 8.360 nan 0.000 0.478 38 T N -0.154 114.390 114.554 -0.017 0.000 2.786 38 T HA 0.100 4.449 4.350 -0.000 0.000 0.316 38 T C -0.675 174.015 174.700 -0.017 0.000 1.503 38 T CA -0.708 61.381 62.100 -0.019 0.000 1.019 38 T CB 1.465 70.317 68.868 -0.026 0.000 1.415 38 T HN 0.041 nan 8.240 nan 0.000 0.496 39 D N 0.895 121.284 120.400 -0.018 0.000 2.379 39 D HA 0.160 4.800 4.640 -0.000 0.000 0.208 39 D C 0.283 176.570 176.300 -0.021 0.000 1.065 39 D CA 0.293 54.284 54.000 -0.016 0.000 0.848 39 D CB 0.609 41.402 40.800 -0.012 0.000 0.949 39 D HN 0.310 nan 8.370 nan 0.000 0.509 40 Q N 0.729 120.511 119.800 -0.030 0.000 2.417 40 Q HA 0.187 4.527 4.340 -0.000 0.000 0.241 40 Q C 0.195 176.172 176.000 -0.038 0.000 1.008 40 Q CA -0.005 55.773 55.803 -0.040 0.000 0.901 40 Q CB 0.836 29.538 28.738 -0.061 0.000 1.259 40 Q HN -0.033 nan 8.270 nan 0.000 0.489 41 R N 1.540 122.016 120.500 -0.040 0.000 2.449 41 R HA 0.242 4.581 4.340 -0.000 0.000 0.296 41 R C -0.651 175.624 176.300 -0.041 0.000 1.047 41 R CA 0.215 56.295 56.100 -0.034 0.000 1.018 41 R CB 0.061 30.343 30.300 -0.031 0.000 0.962 41 R HN 0.558 nan 8.270 nan 0.000 0.428 42 I N 3.005 123.557 120.570 -0.029 0.000 2.569 42 I HA 0.346 4.516 4.170 -0.000 0.000 0.296 42 I C -0.309 175.798 176.117 -0.015 0.000 1.028 42 I CA -0.898 60.385 61.300 -0.029 0.000 1.082 42 I CB 2.375 40.360 38.000 -0.024 0.000 1.264 42 I HN 0.648 nan 8.210 nan 0.000 0.429 43 T N 3.259 117.805 114.554 -0.014 0.000 2.928 43 T HA 0.762 5.112 4.350 -0.000 0.000 0.296 43 T C -0.786 173.916 174.700 0.004 0.000 1.000 43 T CA -0.586 61.513 62.100 -0.001 0.000 0.989 43 T CB 1.453 70.319 68.868 -0.002 0.000 1.005 43 T HN 0.335 nan 8.240 nan 0.000 0.442 44 I N 1.695 122.276 120.570 0.017 0.000 2.646 44 I HA 0.757 4.927 4.170 -0.000 0.000 0.299 44 I C 0.508 176.644 176.117 0.031 0.000 1.036 44 I CA -1.032 60.285 61.300 0.028 0.000 1.074 44 I CB 2.446 40.474 38.000 0.048 0.000 1.258 44 I HN 0.958 nan 8.210 nan 0.000 0.430 45 G N 5.739 114.559 108.800 0.033 0.000 2.609 45 G HA2 0.739 4.699 3.960 -0.000 0.000 0.308 45 G HA3 0.739 4.699 3.960 -0.000 0.000 0.308 45 G C -1.210 173.713 174.900 0.038 0.000 1.369 45 G CA -0.407 44.712 45.100 0.032 0.000 0.958 45 G HN 0.374 nan 8.290 nan 0.000 0.499 46 L N 1.855 123.099 121.223 0.035 0.000 2.362 46 L HA 0.428 4.768 4.340 -0.000 0.000 0.271 46 L C -0.121 176.765 176.870 0.026 0.000 1.002 46 L CA -1.132 53.730 54.840 0.037 0.000 0.818 46 L CB 2.018 44.100 42.059 0.037 0.000 1.298 46 L HN 0.581 nan 8.230 nan 0.000 0.420 47 N N 1.455 120.171 118.700 0.028 0.000 2.727 47 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 47 N C -0.414 175.111 175.510 0.025 0.000 1.048 47 N CA 0.616 53.680 53.050 0.024 0.000 0.714 47 N CB -0.973 37.523 38.487 0.015 0.000 0.959 47 N HN 0.464 nan 8.380 nan 0.000 0.544 48 L N 1.117 122.358 121.223 0.030 0.000 2.461 48 L HA 0.143 4.482 4.340 -0.000 0.000 0.272 48 L C -1.241 175.649 176.870 0.033 0.000 1.197 48 L CA -0.620 54.239 54.840 0.032 0.000 0.836 48 L CB 0.279 42.360 42.059 0.037 0.000 1.105 48 L HN -0.006 nan 8.230 nan 0.000 0.477 49 P HA 0.034 nan 4.420 nan 0.000 0.271 49 P C -0.765 176.552 177.300 0.028 0.000 1.216 49 P CA -0.200 62.915 63.100 0.025 0.000 0.771 49 P CB 1.132 32.845 31.700 0.021 0.000 0.864 50 S N 2.218 117.934 115.700 0.026 0.000 2.293 50 S HA 0.358 4.828 4.470 -0.000 0.000 0.154 50 S C 1.459 176.062 174.600 0.006 0.000 1.602 50 S CA -0.272 57.941 58.200 0.023 0.000 1.260 50 S CB 0.014 63.244 63.200 0.049 0.000 1.270 50 S HN 0.608 nan 8.310 nan 0.000 0.416 51 G N 1.930 110.725 108.800 -0.008 0.000 2.469 51 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 51 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 51 G C 1.215 176.100 174.900 -0.024 0.000 1.136 51 G CA 1.177 46.264 45.100 -0.021 0.000 0.759 51 G HN 0.698 nan 8.290 nan 0.000 0.562 52 E N -0.896 119.288 120.200 -0.025 0.000 2.267 52 E HA -0.115 4.235 4.350 -0.000 0.000 0.197 52 E C 0.989 177.554 176.600 -0.058 0.000 0.998 52 E CA 0.784 57.162 56.400 -0.037 0.000 0.830 52 E CB -0.085 29.598 29.700 -0.028 0.000 0.751 52 E HN 0.350 nan 8.360 nan 0.000 0.491 53 M N -0.784 118.793 119.600 -0.038 0.000 5.536 53 M HA 0.116 4.596 4.480 -0.000 0.000 0.655 53 M C 0.375 176.694 176.300 0.030 0.000 2.388 53 M CA 0.620 55.892 55.300 -0.046 0.000 0.323 53 M CB 0.877 33.380 32.600 -0.162 0.000 1.458 53 M HN 0.243 nan 8.290 nan 0.000 0.699 54 G N 2.454 111.266 108.800 0.021 0.000 4.766 54 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.314 54 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.314 54 G C 0.247 175.170 174.900 0.038 0.000 1.427 54 G CA 0.486 45.605 45.100 0.031 0.000 1.024 54 G HN 0.449 nan 8.290 nan 0.000 0.754 55 R N 0.517 121.052 120.500 0.059 0.000 2.604 55 R HA 0.555 4.895 4.340 -0.000 0.000 0.261 55 R C -0.728 175.615 176.300 0.073 0.000 1.080 55 R CA -0.121 56.011 56.100 0.054 0.000 0.917 55 R CB 1.564 31.887 30.300 0.039 0.000 1.252 55 R HN 0.913 nan 8.270 nan 0.000 0.456 56 K N 0.774 121.214 120.400 0.067 0.000 2.428 56 K HA 0.543 4.862 4.320 -0.000 0.000 0.279 56 K C -1.389 175.236 176.600 0.042 0.000 1.041 56 K CA -1.064 55.262 56.287 0.064 0.000 0.887 56 K CB 1.689 34.262 32.500 0.122 0.000 1.535 56 K HN 0.242 nan 8.250 nan 0.000 0.417 57 D N -0.128 120.287 120.400 0.026 0.000 2.533 57 D HA 0.622 5.261 4.640 -0.000 0.000 0.247 57 D C -1.126 175.187 176.300 0.022 0.000 1.056 57 D CA -0.539 53.477 54.000 0.027 0.000 1.054 57 D CB 2.234 43.051 40.800 0.030 0.000 1.400 57 D HN 0.509 nan 8.370 nan 0.000 0.533 58 L N 0.637 121.873 121.223 0.022 0.000 2.751 58 L HA 0.425 4.765 4.340 -0.000 0.000 0.261 58 L C -1.864 175.012 176.870 0.010 0.000 0.927 58 L CA -0.372 54.477 54.840 0.016 0.000 0.968 58 L CB 1.194 43.268 42.059 0.024 0.000 1.432 58 L HN 0.344 nan 8.230 nan 0.000 0.439 59 I N 4.263 124.832 120.570 -0.003 0.000 2.493 59 I HA 0.463 4.633 4.170 -0.000 0.000 0.298 59 I C -0.523 175.581 176.117 -0.021 0.000 0.998 59 I CA -0.624 60.669 61.300 -0.010 0.000 1.137 59 I CB 1.913 39.901 38.000 -0.021 0.000 1.310 59 I HN 0.465 nan 8.210 nan 0.000 0.445 60 K N 7.127 127.511 120.400 -0.026 0.000 2.413 60 K HA 0.653 4.973 4.320 -0.000 0.000 0.257 60 K C -1.220 175.345 176.600 -0.059 0.000 0.946 60 K CA -0.515 55.747 56.287 -0.041 0.000 0.823 60 K CB 2.248 34.729 32.500 -0.032 0.000 1.109 60 K HN 0.481 nan 8.250 nan 0.000 0.427 61 I N 3.077 123.595 120.570 -0.087 0.000 2.410 61 I HA 0.179 4.349 4.170 -0.000 0.000 0.286 61 I C -0.005 176.016 176.117 -0.160 0.000 1.009 61 I CA -0.879 60.358 61.300 -0.105 0.000 1.111 61 I CB 1.641 39.579 38.000 -0.102 0.000 1.262 61 I HN 0.597 nan 8.210 nan 0.000 0.443 62 E N 5.456 125.565 120.200 -0.152 0.000 2.248 62 E HA 0.426 4.776 4.350 -0.000 0.000 0.272 62 E C -0.257 176.205 176.600 -0.229 0.000 1.008 62 E CA -0.795 55.485 56.400 -0.200 0.000 0.856 62 E CB 0.803 30.416 29.700 -0.145 0.000 1.120 62 E HN 0.530 nan 8.360 nan 0.000 0.397 63 N N -0.021 118.487 118.700 -0.320 0.000 2.741 63 N HA -0.153 4.587 4.740 -0.000 0.000 0.250 63 N C -1.098 174.198 175.510 -0.357 0.000 1.115 63 N CA 1.691 54.567 53.050 -0.291 0.000 0.724 63 N CB -1.709 36.706 38.487 -0.120 0.000 1.090 63 N HN 0.848 nan 8.380 nan 0.000 0.558 64 T N -2.615 111.587 114.554 -0.588 0.000 2.916 64 T HA 0.724 5.074 4.350 -0.000 0.000 0.298 64 T C -0.782 173.524 174.700 -0.657 0.000 1.031 64 T CA -0.686 61.174 62.100 -0.400 0.000 0.993 64 T CB 1.387 70.130 68.868 -0.208 0.000 1.045 64 T HN 0.042 nan 8.240 nan 0.000 0.454 65 F N 2.094 122.031 119.950 -0.020 0.000 2.445 65 F HA 0.547 5.074 4.527 -0.000 0.000 0.348 65 F C -0.397 175.390 175.800 -0.021 0.000 1.125 65 F CA -1.195 56.792 58.000 -0.022 0.000 0.983 65 F CB 1.823 40.812 39.000 -0.019 0.000 1.198 65 F HN 0.474 nan 8.300 nan 0.000 0.436 66 L N 3.683 124.969 121.223 0.104 0.000 2.282 66 L HA 0.511 4.851 4.340 -0.000 0.000 0.287 66 L C -0.275 176.623 176.870 0.047 0.000 1.075 66 L CA 0.583 55.447 54.840 0.040 0.000 0.839 66 L CB -0.068 41.983 42.059 -0.013 0.000 1.219 66 L HN 0.552 nan 8.230 nan 0.000 0.434 67 S N 2.456 118.182 115.700 0.044 0.000 2.671 67 S HA 0.601 5.071 4.470 -0.000 0.000 0.299 67 S C 0.009 174.617 174.600 0.013 0.000 1.116 67 S CA -0.678 57.541 58.200 0.031 0.000 0.912 67 S CB 2.058 65.283 63.200 0.041 0.000 1.130 67 S HN 0.746 nan 8.310 nan 0.000 0.501 68 E N 1.083 121.287 120.200 0.007 0.000 3.317 68 E HA -0.354 3.996 4.350 -0.000 0.000 0.436 68 E C 0.949 177.550 176.600 0.001 0.000 1.571 68 E CA 1.762 58.164 56.400 0.004 0.000 1.219 68 E CB -1.404 28.300 29.700 0.006 0.000 1.424 68 E HN 0.929 nan 8.360 nan 0.000 0.457 69 D N 1.476 121.882 120.400 0.009 0.000 2.160 69 D HA -0.283 4.357 4.640 -0.000 0.000 0.189 69 D C 1.810 178.113 176.300 0.005 0.000 1.003 69 D CA 2.564 56.574 54.000 0.015 0.000 0.846 69 D CB -0.646 40.170 40.800 0.026 0.000 0.949 69 D HN 0.455 nan 8.370 nan 0.000 0.446 70 Q N 0.201 120.000 119.800 -0.003 0.000 2.181 70 Q HA -0.086 4.254 4.340 -0.000 0.000 0.205 70 Q C 2.607 178.546 176.000 -0.101 0.000 0.980 70 Q CA 1.214 56.995 55.803 -0.036 0.000 0.862 70 Q CB -0.007 28.719 28.738 -0.021 0.000 0.905 70 Q HN 0.263 nan 8.270 nan 0.000 0.429 71 V N 0.828 120.702 119.914 -0.067 0.000 2.379 71 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 71 V C 1.046 177.095 176.094 -0.075 0.000 1.044 71 V CA 2.080 64.333 62.300 -0.078 0.000 1.036 71 V CB -0.350 31.451 31.823 -0.038 0.000 0.664 71 V HN 0.353 nan 8.190 nan 0.000 0.453 72 D N -0.880 119.496 120.400 -0.040 0.000 2.264 72 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 72 D C 2.267 178.563 176.300 -0.008 0.000 0.966 72 D CA 0.470 54.459 54.000 -0.019 0.000 0.864 72 D CB -0.064 40.735 40.800 -0.001 0.000 0.933 72 D HN 0.337 nan 8.370 nan 0.000 0.499 73 Q N 0.243 120.033 119.800 -0.017 0.000 2.061 73 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 73 Q C 2.318 178.354 176.000 0.060 0.000 0.984 73 Q CA 0.918 56.748 55.803 0.046 0.000 0.846 73 Q CB -0.399 28.354 28.738 0.026 0.000 0.902 73 Q HN 0.430 nan 8.270 nan 0.000 0.421 74 L N 0.315 121.454 121.223 -0.140 0.000 2.353 74 L HA -0.134 4.206 4.340 -0.000 0.000 0.220 74 L C 2.377 179.288 176.870 0.068 0.000 1.133 74 L CA 0.742 55.523 54.840 -0.098 0.000 0.798 74 L CB -0.649 41.263 42.059 -0.244 0.000 0.922 74 L HN 0.092 nan 8.230 nan 0.000 0.445 75 A N 0.007 122.839 122.820 0.019 0.000 2.024 75 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 75 A C 2.219 179.770 177.584 -0.055 0.000 1.164 75 A CA 1.417 53.447 52.037 -0.011 0.000 0.643 75 A CB -0.509 18.476 19.000 -0.026 0.000 0.806 75 A HN 0.336 nan 8.150 nan 0.000 0.451 76 L N -2.084 119.083 121.223 -0.093 0.000 2.275 76 L HA -0.063 4.277 4.340 -0.000 0.000 0.215 76 L C 1.943 178.518 176.870 -0.492 0.000 1.119 76 L CA 1.652 56.300 54.840 -0.320 0.000 0.790 76 L CB -0.388 41.430 42.059 -0.402 0.000 0.919 76 L HN 0.528 nan 8.230 nan 0.000 0.443 77 Y N -1.747 118.577 120.300 0.040 0.000 2.422 77 Y HA 0.438 4.988 4.550 -0.000 0.000 0.291 77 Y C 1.448 177.352 175.900 0.007 0.000 1.144 77 Y CA 0.222 58.349 58.100 0.046 0.000 1.208 77 Y CB -0.172 38.346 38.460 0.097 0.000 1.195 77 Y HN -0.007 nan 8.280 nan 0.000 0.535 78 A N 1.147 124.046 122.820 0.131 0.000 3.204 78 A HA 0.362 4.682 4.320 -0.000 0.000 0.327 78 A C -2.052 175.526 177.584 -0.010 0.000 0.998 78 A CA -1.074 50.978 52.037 0.026 0.000 0.891 78 A CB -0.149 18.849 19.000 -0.003 0.000 1.061 78 A HN 0.068 nan 8.150 nan 0.000 0.478 79 P HA -0.107 nan 4.420 nan 0.000 0.230 79 P C -0.163 177.142 177.300 0.008 0.000 1.158 79 P CA 1.066 64.159 63.100 -0.012 0.000 0.769 79 P CB 0.190 31.874 31.700 -0.027 0.000 0.807 80 Q N 0.138 119.952 119.800 0.024 0.000 2.788 80 Q HA 0.669 5.009 4.340 -0.000 0.000 0.285 80 Q C -0.505 175.547 176.000 0.086 0.000 1.063 80 Q CA -0.751 55.112 55.803 0.100 0.000 0.958 80 Q CB 0.595 29.465 28.738 0.220 0.000 1.211 80 Q HN 0.006 nan 8.270 nan 0.000 0.478 81 A N 0.906 123.747 122.820 0.035 0.000 2.365 81 A HA 0.851 5.171 4.320 -0.000 0.000 0.318 81 A C -0.317 177.293 177.584 0.043 0.000 1.091 81 A CA -0.718 51.325 52.037 0.009 0.000 0.763 81 A CB 1.276 20.251 19.000 -0.043 0.000 1.248 81 A HN 0.448 nan 8.150 nan 0.000 0.442 82 T N -0.191 114.397 114.554 0.057 0.000 2.791 82 T HA 0.589 4.939 4.350 -0.000 0.000 0.288 82 T C -0.354 174.360 174.700 0.023 0.000 0.999 82 T CA -0.544 61.581 62.100 0.041 0.000 0.952 82 T CB 0.669 69.566 68.868 0.049 0.000 0.938 82 T HN 0.506 nan 8.240 nan 0.000 0.444 83 V N 4.417 124.337 119.914 0.010 0.000 2.732 83 V HA 0.421 4.541 4.120 -0.000 0.000 0.297 83 V C 0.153 176.259 176.094 0.019 0.000 1.060 83 V CA -0.716 61.587 62.300 0.005 0.000 1.038 83 V CB 0.906 32.726 31.823 -0.005 0.000 1.003 83 V HN 0.927 nan 8.190 nan 0.000 0.481 84 N N 3.984 122.699 118.700 0.024 0.000 2.295 84 N HA 0.439 5.179 4.740 -0.000 0.000 0.293 84 N C -1.018 174.528 175.510 0.059 0.000 1.040 84 N CA -0.819 52.252 53.050 0.036 0.000 0.840 84 N CB 2.731 41.237 38.487 0.031 0.000 1.468 84 N HN 0.620 nan 8.380 nan 0.000 0.478 85 R N 1.439 121.995 120.500 0.093 0.000 2.596 85 R HA 0.704 5.044 4.340 -0.000 0.000 0.267 85 R C -0.457 175.937 176.300 0.156 0.000 1.026 85 R CA -0.633 55.579 56.100 0.188 0.000 1.087 85 R CB 1.070 31.519 30.300 0.248 0.000 1.132 85 R HN 0.459 nan 8.270 nan 0.000 0.531 86 I N 0.420 121.129 120.570 0.232 0.000 2.644 86 I HA 0.094 4.264 4.170 -0.000 0.000 0.291 86 I C -0.204 176.050 176.117 0.228 0.000 1.180 86 I CA -0.299 61.081 61.300 0.134 0.000 1.040 86 I CB 2.675 40.692 38.000 0.029 0.000 1.255 86 I HN 0.858 nan 8.210 nan 0.000 0.422 87 D N 3.625 124.108 120.400 0.139 0.000 2.502 87 D HA 0.084 4.724 4.640 -0.000 0.000 0.232 87 D C -0.137 176.211 176.300 0.079 0.000 1.137 87 D CA 0.211 54.300 54.000 0.149 0.000 0.827 87 D CB 0.867 41.696 40.800 0.049 0.000 1.141 87 D HN 0.444 nan 8.370 nan 0.000 0.517 88 N N 0.018 118.754 118.700 0.060 0.000 2.697 88 N HA -0.014 4.726 4.740 -0.000 0.000 0.271 88 N C -0.852 174.736 175.510 0.129 0.000 1.149 88 N CA -0.304 52.803 53.050 0.095 0.000 0.939 88 N CB 0.485 39.038 38.487 0.110 0.000 1.534 88 N HN -0.147 nan 8.380 nan 0.000 0.556 89 Y N 0.422 120.745 120.300 0.038 0.000 3.489 89 Y HA -0.306 4.244 4.550 -0.000 0.000 0.215 89 Y C 0.245 176.162 175.900 0.028 0.000 1.077 89 Y CA 1.637 59.754 58.100 0.030 0.000 1.325 89 Y CB -0.570 37.903 38.460 0.022 0.000 1.287 89 Y HN 0.642 nan 8.280 nan 0.000 0.633 90 E N -2.777 117.490 120.200 0.111 0.000 2.389 90 E HA 0.397 4.747 4.350 -0.000 0.000 0.281 90 E C -1.072 175.563 176.600 0.058 0.000 1.072 90 E CA -0.637 55.813 56.400 0.085 0.000 0.845 90 E CB 1.179 30.930 29.700 0.086 0.000 1.239 90 E HN -0.198 nan 8.360 nan 0.000 0.434 91 V N 2.861 122.805 119.914 0.049 0.000 2.703 91 V HA -0.086 4.034 4.120 -0.000 0.000 0.300 91 V C 1.131 177.248 176.094 0.038 0.000 1.063 91 V CA 0.911 63.237 62.300 0.042 0.000 1.240 91 V CB 0.341 32.185 31.823 0.035 0.000 0.845 91 V HN 0.637 nan 8.190 nan 0.000 0.476 92 V N 4.022 123.960 119.914 0.039 0.000 3.431 92 V HA 0.493 4.613 4.120 -0.000 0.000 0.253 92 V C 0.975 177.076 176.094 0.012 0.000 1.184 92 V CA 1.311 63.623 62.300 0.020 0.000 1.104 92 V CB 0.710 32.538 31.823 0.008 0.000 0.799 92 V HN 1.000 nan 8.190 nan 0.000 0.462 93 G N -0.030 108.784 108.800 0.022 0.000 2.768 93 G HA2 0.438 4.398 3.960 -0.000 0.000 0.297 93 G HA3 0.438 4.398 3.960 -0.000 0.000 0.297 93 G C -1.463 173.451 174.900 0.024 0.000 1.430 93 G CA -0.569 44.540 45.100 0.016 0.000 1.030 93 G HN -0.038 nan 8.290 nan 0.000 0.553 94 K N 0.735 121.146 120.400 0.018 0.000 2.164 94 K HA 0.732 5.052 4.320 -0.000 0.000 0.258 94 K C -0.813 175.796 176.600 0.015 0.000 0.951 94 K CA -0.660 55.639 56.287 0.019 0.000 0.844 94 K CB 1.990 34.500 32.500 0.017 0.000 1.099 94 K HN 0.437 nan 8.250 nan 0.000 0.435 95 S N 2.064 117.772 115.700 0.014 0.000 2.736 95 S HA 0.284 4.754 4.470 -0.000 0.000 0.285 95 S C -0.740 173.864 174.600 0.007 0.000 1.163 95 S CA -0.858 57.348 58.200 0.009 0.000 1.025 95 S CB 1.767 64.972 63.200 0.007 0.000 1.030 95 S HN 0.514 nan 8.310 nan 0.000 0.486 96 R N 3.540 124.044 120.500 0.007 0.000 2.490 96 R HA 0.502 4.842 4.340 -0.000 0.000 0.278 96 R C -2.649 173.649 176.300 -0.002 0.000 1.069 96 R CA -1.518 54.586 56.100 0.008 0.000 1.080 96 R CB 0.050 30.357 30.300 0.011 0.000 1.030 96 R HN 0.285 nan 8.270 nan 0.000 0.491 97 P HA 0.151 nan 4.420 nan 0.000 0.281 97 P C -1.176 176.117 177.300 -0.012 0.000 1.252 97 P CA -0.209 62.882 63.100 -0.016 0.000 0.778 97 P CB 1.224 32.908 31.700 -0.026 0.000 0.895 98 S N 2.849 118.542 115.700 -0.012 0.000 2.617 98 S HA 0.365 4.835 4.470 -0.000 0.000 0.283 98 S C 0.167 174.759 174.600 -0.013 0.000 1.189 98 S CA -0.941 57.252 58.200 -0.011 0.000 1.036 98 S CB 0.788 63.983 63.200 -0.008 0.000 1.014 98 S HN 0.333 nan 8.310 nan 0.000 0.522 99 L N 3.926 125.138 121.223 -0.019 0.000 2.453 99 L HA 0.328 4.668 4.340 -0.000 0.000 0.272 99 L C -1.672 175.196 176.870 -0.003 0.000 1.182 99 L CA -0.935 53.893 54.840 -0.020 0.000 0.858 99 L CB -0.207 41.831 42.059 -0.034 0.000 1.120 99 L HN 0.532 nan 8.230 nan 0.000 0.474 100 P HA 0.235 nan 4.420 nan 0.000 0.306 100 P C -0.608 176.707 177.300 0.025 0.000 1.309 100 P CA -0.353 62.760 63.100 0.022 0.000 0.759 100 P CB 0.682 32.404 31.700 0.037 0.000 1.314 101 E N -1.345 118.873 120.200 0.029 0.000 2.415 101 E HA 0.177 4.527 4.350 -0.000 0.000 0.197 101 E C 0.865 177.493 176.600 0.047 0.000 1.007 101 E CA 0.256 56.674 56.400 0.031 0.000 0.890 101 E CB 0.259 29.972 29.700 0.021 0.000 0.891 101 E HN 0.205 nan 8.360 nan 0.000 0.496 102 R N 0.302 120.837 120.500 0.059 0.000 2.725 102 R HA 0.575 4.915 4.340 -0.000 0.000 0.277 102 R C -1.441 174.925 176.300 0.110 0.000 0.987 102 R CA -0.681 55.467 56.100 0.081 0.000 0.901 102 R CB 1.605 31.939 30.300 0.058 0.000 1.207 102 R HN 0.033 nan 8.270 nan 0.000 0.463 103 I N 2.485 123.149 120.570 0.158 0.000 2.448 103 I HA 0.248 4.418 4.170 -0.000 0.000 0.281 103 I C -0.962 175.284 176.117 0.214 0.000 1.027 103 I CA -0.532 60.878 61.300 0.185 0.000 1.111 103 I CB 1.910 40.020 38.000 0.184 0.000 1.236 103 I HN 0.510 nan 8.210 nan 0.000 0.452 104 D N 4.758 125.261 120.400 0.171 0.000 2.294 104 D HA 0.372 5.012 4.640 -0.000 0.000 0.250 104 D C 0.789 177.177 176.300 0.147 0.000 1.058 104 D CA -0.046 54.045 54.000 0.151 0.000 0.950 104 D CB 0.781 41.646 40.800 0.107 0.000 1.158 104 D HN 0.507 nan 8.370 nan 0.000 0.453 105 N N -0.618 118.160 118.700 0.131 0.000 1.904 105 N HA -0.218 4.522 4.740 -0.000 0.000 0.217 105 N C -0.452 175.093 175.510 0.058 0.000 1.020 105 N CA 1.000 54.101 53.050 0.084 0.000 3.606 105 N CB -0.458 38.054 38.487 0.043 0.000 0.733 105 N HN 0.221 nan 8.380 nan 0.000 0.351 106 V N 2.604 122.543 119.914 0.041 0.000 2.277 106 V HA 0.631 4.751 4.120 -0.000 0.000 0.269 106 V C 0.026 176.156 176.094 0.061 0.000 1.036 106 V CA 0.039 62.311 62.300 -0.047 0.000 0.821 106 V CB 0.466 32.132 31.823 -0.263 0.000 1.052 106 V HN 0.227 nan 8.190 nan 0.000 0.462 107 L N 4.268 125.543 121.223 0.086 0.000 3.940 107 L HA 0.233 4.573 4.340 -0.000 0.000 0.220 107 L C -1.294 175.679 176.870 0.172 0.000 1.024 107 L CA -0.532 54.353 54.840 0.074 0.000 1.026 107 L CB 1.574 43.611 42.059 -0.036 0.000 1.482 107 L HN 0.217 nan 8.230 nan 0.000 0.390 108 V N 0.904 120.892 119.914 0.124 0.000 2.715 108 V HA 0.371 4.491 4.120 -0.000 0.000 0.310 108 V C -0.128 176.157 176.094 0.319 0.000 1.054 108 V CA -0.630 61.804 62.300 0.224 0.000 0.928 108 V CB 2.067 33.957 31.823 0.111 0.000 1.007 108 V HN 0.872 nan 8.190 nan 0.000 0.437 109 C N 7.120 126.692 119.300 0.453 0.000 2.651 109 C HA 0.243 4.703 4.460 -0.000 0.000 0.410 109 C C -0.613 174.467 174.990 0.149 0.000 1.372 109 C CA -0.987 58.268 59.018 0.394 0.000 1.707 109 C CB 0.223 28.061 27.740 0.162 0.000 2.501 109 C HN 0.817 nan 8.230 nan 0.000 0.598 110 P HA -0.110 nan 4.420 nan 0.000 0.221 110 P C 0.104 177.343 177.300 -0.102 0.000 1.145 110 P CA 1.075 63.996 63.100 -0.299 0.000 0.795 110 P CB -0.173 31.100 31.700 -0.713 0.000 0.775 111 N N -0.275 118.416 118.700 -0.015 0.000 2.406 111 N HA -0.012 4.728 4.740 -0.000 0.000 0.265 111 N C 1.004 176.667 175.510 0.255 0.000 1.203 111 N CA 0.289 53.441 53.050 0.171 0.000 0.945 111 N CB 0.105 38.761 38.487 0.281 0.000 1.165 111 N HN -0.045 nan 8.380 nan 0.000 0.485 112 S N 2.630 118.457 115.700 0.212 0.000 2.447 112 S HA -0.109 4.360 4.470 -0.000 0.000 0.233 112 S C 1.362 176.097 174.600 0.225 0.000 1.006 112 S CA 0.586 58.931 58.200 0.241 0.000 0.957 112 S CB -0.144 63.110 63.200 0.090 0.000 0.773 112 S HN 0.604 nan 8.310 nan 0.000 0.507 113 N N 0.585 119.366 118.700 0.134 0.000 2.398 113 N HA 0.112 4.852 4.740 -0.000 0.000 0.188 113 N C 0.080 175.613 175.510 0.038 0.000 1.122 113 N CA -0.127 52.973 53.050 0.083 0.000 0.866 113 N CB -0.221 38.305 38.487 0.064 0.000 0.970 113 N HN 0.526 nan 8.380 nan 0.000 0.462 114 C N 0.312 119.604 119.300 -0.014 0.000 2.648 114 C HA 0.122 4.582 4.460 -0.000 0.000 0.419 114 C C 2.142 177.009 174.990 -0.205 0.000 1.352 114 C CA -0.731 58.210 59.018 -0.127 0.000 1.816 114 C CB -1.073 26.534 27.740 -0.222 0.000 2.598 114 C HN 0.435 nan 8.230 nan 0.000 0.598 115 I N 4.923 125.399 120.570 -0.157 0.000 2.700 115 I HA -0.094 4.076 4.170 -0.000 0.000 0.261 115 I C 2.481 178.431 176.117 -0.279 0.000 1.219 115 I CA 1.994 63.188 61.300 -0.176 0.000 1.463 115 I CB -0.323 37.587 38.000 -0.151 0.000 1.092 115 I HN 0.913 nan 8.210 nan 0.000 0.452 116 S N -1.104 114.359 115.700 -0.395 0.000 2.419 116 S HA -0.262 4.208 4.470 -0.000 0.000 0.235 116 S C 1.957 176.469 174.600 -0.147 0.000 1.019 116 S CA 1.455 59.436 58.200 -0.364 0.000 0.982 116 S CB -1.139 61.895 63.200 -0.277 0.000 0.789 116 S HN 0.667 nan 8.310 nan 0.000 0.490 117 H N 1.034 120.062 119.070 -0.071 0.000 2.423 117 H HA 0.245 4.801 4.556 -0.000 0.000 0.297 117 H C 2.285 177.585 175.328 -0.046 0.000 1.075 117 H CA 0.872 56.894 56.048 -0.042 0.000 1.342 117 H CB -0.049 29.699 29.762 -0.024 0.000 1.395 117 H HN 0.618 nan 8.280 nan 0.000 0.530 118 A N 0.131 122.984 122.820 0.056 0.000 2.303 118 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 118 A C 0.462 178.035 177.584 -0.019 0.000 1.205 118 A CA 0.012 52.058 52.037 0.015 0.000 0.875 118 A CB 0.600 19.605 19.000 0.009 0.000 0.910 118 A HN 0.105 nan 8.150 nan 0.000 0.501 119 E N 0.362 120.532 120.200 -0.050 0.000 2.235 119 E HA 0.311 4.661 4.350 -0.000 0.000 0.265 119 E C -2.446 174.117 176.600 -0.062 0.000 0.940 119 E CA -2.337 54.021 56.400 -0.071 0.000 0.819 119 E CB 0.651 30.276 29.700 -0.125 0.000 1.206 119 E HN 0.017 nan 8.360 nan 0.000 0.409 120 P HA 0.012 nan 4.420 nan 0.000 0.251 120 P C -0.193 177.085 177.300 -0.037 0.000 1.624 120 P CA 0.327 63.408 63.100 -0.033 0.000 0.907 120 P CB -0.123 31.563 31.700 -0.022 0.000 1.867 121 V N 0.233 120.113 119.914 -0.057 0.000 2.680 121 V HA 0.342 4.462 4.120 -0.000 0.000 0.309 121 V C -0.127 175.973 176.094 0.010 0.000 1.052 121 V CA -0.598 61.669 62.300 -0.054 0.000 0.908 121 V CB 2.413 34.093 31.823 -0.238 0.000 1.001 121 V HN 0.095 nan 8.190 nan 0.000 0.431 122 S N 3.750 119.491 115.700 0.068 0.000 2.475 122 S HA 0.370 4.840 4.470 -0.000 0.000 0.281 122 S C 0.095 174.780 174.600 0.142 0.000 1.198 122 S CA -0.186 58.065 58.200 0.085 0.000 1.063 122 S CB 1.055 64.299 63.200 0.074 0.000 0.972 122 S HN 1.134 nan 8.310 nan 0.000 0.486 123 S N 3.159 118.940 115.700 0.135 0.000 2.563 123 S HA 0.384 4.853 4.470 -0.000 0.000 0.284 123 S C 0.027 174.703 174.600 0.127 0.000 1.331 123 S CA -0.410 57.885 58.200 0.157 0.000 1.047 123 S CB 0.819 64.159 63.200 0.234 0.000 0.859 123 S HN 0.531 nan 8.310 nan 0.000 0.514 124 S N 1.642 117.330 115.700 -0.021 0.000 2.592 124 S HA 0.639 5.109 4.470 -0.000 0.000 0.275 124 S C -1.798 172.670 174.600 -0.221 0.000 1.169 124 S CA -0.744 57.444 58.200 -0.020 0.000 0.958 124 S CB 0.179 63.345 63.200 -0.057 0.000 1.095 124 S HN 0.603 nan 8.310 nan 0.000 0.471 125 F N 2.389 122.369 119.950 0.050 0.000 2.520 125 F HA 0.753 5.279 4.527 -0.000 0.000 0.322 125 F C 0.483 176.306 175.800 0.038 0.000 1.103 125 F CA -0.691 57.342 58.000 0.055 0.000 0.926 125 F CB 1.982 41.035 39.000 0.088 0.000 1.154 125 F HN 0.670 nan 8.300 nan 0.000 0.453 126 A N 2.588 125.519 122.820 0.184 0.000 2.301 126 A HA 0.716 5.036 4.320 -0.000 0.000 0.298 126 A C -0.792 176.872 177.584 0.132 0.000 1.185 126 A CA -0.557 51.545 52.037 0.109 0.000 0.830 126 A CB 0.519 19.551 19.000 0.052 0.000 1.112 126 A HN 0.555 nan 8.150 nan 0.000 0.508 127 V N 2.956 122.926 119.914 0.092 0.000 2.539 127 V HA 0.639 4.759 4.120 -0.000 0.000 0.292 127 V C 0.415 176.536 176.094 0.046 0.000 1.045 127 V CA -0.479 61.864 62.300 0.071 0.000 0.945 127 V CB 1.368 33.219 31.823 0.047 0.000 0.993 127 V HN 0.927 nan 8.190 nan 0.000 0.464 128 R N 3.096 123.620 120.500 0.039 0.000 2.518 128 R HA 0.256 4.595 4.340 -0.000 0.000 0.287 128 R C -0.776 175.533 176.300 0.015 0.000 1.135 128 R CA -0.743 55.372 56.100 0.025 0.000 0.967 128 R CB 1.139 31.457 30.300 0.030 0.000 1.212 128 R HN 0.550 nan 8.270 nan 0.000 0.422 129 K N 3.982 124.380 120.400 -0.002 0.000 2.110 129 K HA 0.105 4.425 4.320 -0.000 0.000 0.260 129 K C -0.626 175.974 176.600 -0.000 0.000 1.126 129 K CA -0.130 56.148 56.287 -0.015 0.000 1.005 129 K CB 0.282 32.767 32.500 -0.025 0.000 1.336 129 K HN 0.375 nan 8.250 nan 0.000 0.369 130 R N 2.344 122.852 120.500 0.014 0.000 2.391 130 R HA 0.182 4.521 4.340 -0.000 0.000 0.310 130 R C -0.668 175.643 176.300 0.019 0.000 1.174 130 R CA -0.438 55.672 56.100 0.016 0.000 1.118 130 R CB 0.297 30.610 30.300 0.023 0.000 1.134 130 R HN 0.589 nan 8.270 nan 0.000 0.524 131 A N 3.754 126.579 122.820 0.009 0.000 2.407 131 A HA -0.182 4.138 4.320 -0.000 0.000 0.303 131 A C 0.807 178.401 177.584 0.017 0.000 0.910 131 A CA 1.193 53.234 52.037 0.008 0.000 1.219 131 A CB -0.304 18.699 19.000 0.005 0.000 0.726 131 A HN 0.981 nan 8.150 nan 0.000 0.375 132 N N -0.430 118.283 118.700 0.022 0.000 2.696 132 N HA -0.132 4.608 4.740 -0.000 0.000 0.148 132 N C -0.456 175.094 175.510 0.067 0.000 1.623 132 N CA 1.163 54.234 53.050 0.036 0.000 2.829 132 N CB -0.704 37.804 38.487 0.035 0.000 1.380 132 N HN 1.073 nan 8.380 nan 0.000 1.012 133 D N 0.016 120.458 120.400 0.071 0.000 2.779 133 D HA 0.386 5.026 4.640 -0.000 0.000 0.331 133 D C -1.025 175.305 176.300 0.051 0.000 1.331 133 D CA -0.371 53.711 54.000 0.138 0.000 0.866 133 D CB 0.612 41.559 40.800 0.245 0.000 1.409 133 D HN 0.062 nan 8.370 nan 0.000 0.486 134 I N 0.589 121.204 120.570 0.075 0.000 2.362 134 I HA 0.616 4.786 4.170 -0.000 0.000 0.289 134 I C 0.146 176.382 176.117 0.197 0.000 0.994 134 I CA -0.761 60.553 61.300 0.024 0.000 1.158 134 I CB 1.535 39.388 38.000 -0.245 0.000 1.315 134 I HN 0.601 nan 8.210 nan 0.000 0.451 135 A N 7.731 130.622 122.820 0.118 0.000 2.293 135 A HA 0.830 5.150 4.320 -0.000 0.000 0.302 135 A C -0.654 177.007 177.584 0.129 0.000 1.119 135 A CA -0.409 51.702 52.037 0.124 0.000 0.823 135 A CB 0.646 19.693 19.000 0.078 0.000 1.097 135 A HN 0.708 nan 8.150 nan 0.000 0.491 136 L N 2.012 123.339 121.223 0.175 0.000 2.372 136 L HA 0.432 4.772 4.340 -0.000 0.000 0.273 136 L C 0.007 177.116 176.870 0.399 0.000 0.989 136 L CA -0.383 54.603 54.840 0.245 0.000 0.841 136 L CB 1.641 43.766 42.059 0.109 0.000 1.225 136 L HN 0.745 nan 8.230 nan 0.000 0.414 137 K N 2.720 123.314 120.400 0.324 0.000 2.213 137 K HA 0.334 4.654 4.320 -0.000 0.000 0.270 137 K C -0.620 176.090 176.600 0.184 0.000 1.002 137 K CA -0.469 55.948 56.287 0.217 0.000 0.868 137 K CB 1.688 34.232 32.500 0.074 0.000 1.093 137 K HN 0.676 nan 8.250 nan 0.000 0.454 138 C N 4.639 123.984 119.300 0.076 0.000 2.601 138 C HA 0.163 4.623 4.460 -0.000 0.000 0.409 138 C C 1.623 176.454 174.990 -0.266 0.000 1.293 138 C CA -0.276 58.520 59.018 -0.370 0.000 2.101 138 C CB -0.009 27.611 27.740 -0.199 0.000 2.639 138 C HN 1.066 nan 8.230 nan 0.000 0.592 139 K N 3.224 123.380 120.400 -0.406 0.000 2.366 139 K HA -0.019 4.301 4.320 -0.000 0.000 0.198 139 K C 0.609 176.901 176.600 -0.513 0.000 1.044 139 K CA 1.834 57.861 56.287 -0.433 0.000 0.973 139 K CB -0.253 31.937 32.500 -0.517 0.000 0.767 139 K HN 0.818 nan 8.250 nan 0.000 0.475 140 Y N 0.338 120.549 120.300 -0.147 0.000 2.217 140 Y HA 0.048 4.598 4.550 -0.000 0.000 0.286 140 Y C 2.531 178.386 175.900 -0.076 0.000 1.117 140 Y CA 0.300 58.337 58.100 -0.105 0.000 1.113 140 Y CB -0.854 37.533 38.460 -0.123 0.000 1.053 140 Y HN 0.051 nan 8.280 nan 0.000 0.501 141 C N 0.068 119.427 119.300 0.099 0.000 2.375 141 C HA -0.264 4.196 4.460 -0.000 0.000 0.274 141 C C 1.218 176.215 174.990 0.012 0.000 1.190 141 C CA 1.757 60.809 59.018 0.057 0.000 1.775 141 C CB -1.233 26.561 27.740 0.089 0.000 2.067 141 C HN 0.678 nan 8.230 nan 0.000 0.463 142 E N -1.395 118.794 120.200 -0.019 0.000 2.957 142 E HA -0.206 4.143 4.350 -0.000 0.000 0.287 142 E C -0.218 176.347 176.600 -0.059 0.000 0.976 142 E CA 0.376 56.750 56.400 -0.044 0.000 0.907 142 E CB -1.007 28.667 29.700 -0.044 0.000 1.456 142 E HN 0.609 nan 8.360 nan 0.000 0.421 143 K N 1.261 121.629 120.400 -0.054 0.000 2.156 143 K HA 0.296 4.616 4.320 -0.000 0.000 0.271 143 K C -0.435 175.929 176.600 -0.393 0.000 0.995 143 K CA -0.208 55.937 56.287 -0.236 0.000 0.890 143 K CB 1.132 33.511 32.500 -0.201 0.000 1.073 143 K HN 0.104 nan 8.250 nan 0.000 0.454 144 E N 3.521 123.406 120.200 -0.524 0.000 2.134 144 E HA 0.325 4.675 4.350 -0.000 0.000 0.278 144 E C -1.188 175.102 176.600 -0.517 0.000 0.959 144 E CA -0.520 55.677 56.400 -0.338 0.000 0.783 144 E CB 0.534 30.139 29.700 -0.158 0.000 1.095 144 E HN 0.324 nan 8.360 nan 0.000 0.399 145 F N 1.023 121.027 119.950 0.090 0.000 2.603 145 F HA 0.290 4.817 4.527 -0.000 0.000 0.317 145 F C 0.486 176.295 175.800 0.015 0.000 1.066 145 F CA -1.128 56.901 58.000 0.047 0.000 0.941 145 F CB 1.570 40.597 39.000 0.047 0.000 1.291 145 F HN 0.272 nan 8.300 nan 0.000 0.472 146 S N 0.791 116.596 115.700 0.175 0.000 2.576 146 S HA 0.053 4.523 4.470 -0.000 0.000 0.276 146 S C 1.250 175.810 174.600 -0.067 0.000 1.339 146 S CA -0.394 57.829 58.200 0.039 0.000 1.039 146 S CB 0.299 63.480 63.200 -0.032 0.000 0.902 146 S HN 0.825 nan 8.310 nan 0.000 0.516 147 H N 3.657 122.727 119.070 0.001 0.000 2.489 147 H HA -0.063 4.493 4.556 -0.000 0.000 0.293 147 H C 1.354 176.641 175.328 -0.069 0.000 1.066 147 H CA 1.869 57.882 56.048 -0.057 0.000 1.305 147 H CB -0.874 28.839 29.762 -0.080 0.000 1.386 147 H HN 0.761 nan 8.280 nan 0.000 0.551 148 N N 0.405 118.602 118.700 -0.839 0.000 2.142 148 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 148 N C 2.043 177.419 175.510 -0.222 0.000 1.023 148 N CA 1.298 54.079 53.050 -0.447 0.000 0.852 148 N CB 0.212 38.484 38.487 -0.358 0.000 0.998 148 N HN 0.050 nan 8.380 nan 0.000 0.424 149 V N 0.445 120.259 119.914 -0.166 0.000 2.407 149 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 149 V C 2.010 178.016 176.094 -0.147 0.000 1.055 149 V CA 1.253 63.489 62.300 -0.106 0.000 1.049 149 V CB -0.322 31.484 31.823 -0.029 0.000 0.662 149 V HN 0.174 nan 8.190 nan 0.000 0.455 150 V N -0.995 118.815 119.914 -0.174 0.000 2.488 150 V HA -0.081 4.039 4.120 -0.000 0.000 0.246 150 V C 2.262 178.260 176.094 -0.160 0.000 1.046 150 V CA 0.970 63.135 62.300 -0.225 0.000 1.053 150 V CB -0.409 31.211 31.823 -0.339 0.000 0.679 150 V HN 0.350 nan 8.190 nan 0.000 0.458 151 L N 0.547 121.695 121.223 -0.125 0.000 2.217 151 L HA 0.040 4.380 4.340 -0.000 0.000 0.211 151 L C 2.622 179.472 176.870 -0.033 0.000 1.107 151 L CA 2.072 56.878 54.840 -0.058 0.000 0.783 151 L CB -1.512 40.517 42.059 -0.050 0.000 0.919 151 L HN 0.358 nan 8.230 nan 0.000 0.442 152 A N -0.651 122.134 122.820 -0.060 0.000 1.902 152 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 152 A C 0.957 178.516 177.584 -0.043 0.000 1.181 152 A CA 1.507 53.517 52.037 -0.044 0.000 0.623 152 A CB -0.296 18.671 19.000 -0.056 0.000 0.818 152 A HN 0.630 nan 8.150 nan 0.000 0.443 153 N N 0.000 118.660 118.700 -0.066 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.009 53.050 -0.069 0.000 0.885 153 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667