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 2h66_1_F DATA FIRST_RESID 3 DATA SEQUENCE TYVGKEAPFF KAEAVFGDNS FGEVNLTQFI GKKYVLLYFY PLDFTFVCPS DATA SEQUENCE EIIALDKALD AFHERNVELL GCSVDSKYTH LAWKKTPLAK GGIGNIKHTL DATA SEQUENCE LSDITKSISK DYNVLFDDSV SLRAFVLIDM NGIVQHLLVN NLAIGRSVDE DATA SEQUENCE ILRIIDAIQH HEKYGDVC 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.643 174.700 -0.096 0.000 1.109 3 T CA 0.000 62.009 62.100 -0.152 0.000 1.349 3 T CB 0.000 68.809 68.868 -0.098 0.000 0.612 4 Y N 1.516 121.810 120.300 -0.011 0.000 2.546 4 Y HA 0.642 5.191 4.550 -0.001 0.000 0.287 4 Y C 0.553 176.464 175.900 0.019 0.000 1.158 4 Y CA -0.446 57.648 58.100 -0.010 0.000 1.307 4 Y CB -0.504 37.926 38.460 -0.050 0.000 1.036 4 Y HN -0.046 nan 8.280 nan 0.000 0.532 5 V N 2.831 122.716 119.914 -0.049 0.000 2.529 5 V HA 0.263 4.382 4.120 -0.001 0.000 0.292 5 V C 1.305 177.431 176.094 0.053 0.000 1.028 5 V CA 1.038 63.357 62.300 0.031 0.000 1.074 5 V CB 0.158 31.945 31.823 -0.061 0.000 0.958 5 V HN 0.810 nan 8.190 nan 0.000 0.481 6 G N 4.105 112.957 108.800 0.087 0.000 2.179 6 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.260 6 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.260 6 G C 0.167 175.112 174.900 0.074 0.000 0.977 6 G CA 0.446 45.587 45.100 0.068 0.000 0.641 6 G HN 0.616 nan 8.290 nan 0.000 0.533 7 K N 0.017 120.479 120.400 0.103 0.000 2.261 7 K HA 0.500 4.820 4.320 -0.001 0.000 0.242 7 K C -0.089 176.577 176.600 0.110 0.000 1.083 7 K CA -1.004 55.341 56.287 0.096 0.000 0.880 7 K CB 1.361 33.919 32.500 0.096 0.000 1.353 7 K HN 0.293 nan 8.250 nan 0.000 0.486 8 E N 0.828 121.078 120.200 0.082 0.000 2.413 8 E HA 0.135 4.485 4.350 -0.001 0.000 0.263 8 E C -0.437 176.200 176.600 0.061 0.000 1.015 8 E CA -0.342 56.100 56.400 0.070 0.000 0.916 8 E CB 0.474 30.203 29.700 0.049 0.000 0.947 8 E HN 0.501 nan 8.360 nan 0.000 0.440 9 A N 4.773 127.637 122.820 0.074 0.000 2.524 9 A HA 0.190 4.509 4.320 -0.001 0.000 0.250 9 A C -2.055 175.509 177.584 -0.033 0.000 1.078 9 A CA -1.158 50.900 52.037 0.035 0.000 0.761 9 A CB -0.397 18.733 19.000 0.218 0.000 1.012 9 A HN 0.340 nan 8.150 nan 0.000 0.500 10 P HA 0.094 nan 4.420 nan 0.000 0.266 10 P C -0.210 177.161 177.300 0.118 0.000 1.195 10 P CA 0.064 63.058 63.100 -0.177 0.000 0.768 10 P CB 0.204 31.608 31.700 -0.493 0.000 0.838 11 F N 4.932 124.896 119.950 0.022 0.000 2.506 11 F HA 0.398 4.925 4.527 -0.001 0.000 0.351 11 F C -0.271 175.636 175.800 0.179 0.000 1.136 11 F CA 0.166 58.180 58.000 0.022 0.000 1.298 11 F CB 0.065 39.045 39.000 -0.034 0.000 1.145 11 F HN 0.256 nan 8.300 nan 0.000 0.593 12 F N 3.661 123.112 119.950 -0.831 0.000 2.608 12 F HA 0.549 5.076 4.527 -0.001 0.000 0.309 12 F C -1.537 173.660 175.800 -1.005 0.000 1.103 12 F CA -1.270 56.347 58.000 -0.639 0.000 0.954 12 F CB 1.317 40.215 39.000 -0.170 0.000 1.267 12 F HN 0.481 nan 8.300 nan 0.000 0.444 13 K N 2.653 122.812 120.400 -0.402 0.000 2.378 13 K HA 0.902 5.221 4.320 -0.001 0.000 0.252 13 K C -1.769 174.851 176.600 0.033 0.000 0.931 13 K CA -0.804 55.373 56.287 -0.182 0.000 0.794 13 K CB 2.091 34.586 32.500 -0.007 0.000 1.181 13 K HN 1.191 nan 8.250 nan 0.000 0.425 14 A N 3.207 126.066 122.820 0.065 0.000 2.612 14 A HA 0.392 4.711 4.320 -0.001 0.000 0.293 14 A C -1.499 176.086 177.584 0.002 0.000 1.075 14 A CA -0.835 51.225 52.037 0.038 0.000 0.680 14 A CB 1.154 20.176 19.000 0.037 0.000 1.279 14 A HN 0.773 nan 8.150 nan 0.000 0.411 15 E N 0.078 120.248 120.200 -0.050 0.000 2.354 15 E HA 0.539 4.888 4.350 -0.001 0.000 0.269 15 E C 0.062 176.580 176.600 -0.138 0.000 1.036 15 E CA 0.086 56.422 56.400 -0.107 0.000 0.876 15 E CB 1.483 31.085 29.700 -0.162 0.000 1.009 15 E HN 0.924 nan 8.360 nan 0.000 0.416 16 A N 1.931 124.624 122.820 -0.213 0.000 2.566 16 A HA 0.582 4.901 4.320 -0.001 0.000 0.292 16 A C -1.223 176.168 177.584 -0.323 0.000 1.112 16 A CA -0.744 51.143 52.037 -0.250 0.000 0.707 16 A CB 1.507 20.349 19.000 -0.263 0.000 1.302 16 A HN 0.327 nan 8.150 nan 0.000 0.409 17 V N 1.342 121.148 119.914 -0.179 0.000 2.357 17 V HA 0.422 4.541 4.120 -0.001 0.000 0.284 17 V C -0.393 175.625 176.094 -0.125 0.000 1.018 17 V CA -0.264 61.984 62.300 -0.086 0.000 0.841 17 V CB 0.087 31.974 31.823 0.106 0.000 0.991 17 V HN 0.699 nan 8.190 nan 0.000 0.437 18 F N 1.768 121.753 119.950 0.058 0.000 2.390 18 F HA 0.416 4.943 4.527 -0.001 0.000 0.307 18 F C 1.917 177.715 175.800 -0.003 0.000 1.227 18 F CA 0.098 58.116 58.000 0.029 0.000 1.179 18 F CB 0.561 39.581 39.000 0.034 0.000 1.280 18 F HN 0.582 nan 8.300 nan 0.000 0.548 19 G N 0.171 109.101 108.800 0.217 0.000 2.442 19 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.219 19 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.219 19 G C 0.985 175.927 174.900 0.071 0.000 1.141 19 G CA 1.022 46.182 45.100 0.100 0.000 0.763 19 G HN 0.755 nan 8.290 nan 0.000 0.554 20 D N -0.366 120.088 120.400 0.090 0.000 2.352 20 D HA 0.015 4.654 4.640 -0.001 0.000 0.232 20 D C 0.831 177.145 176.300 0.022 0.000 1.055 20 D CA 0.022 54.051 54.000 0.048 0.000 0.891 20 D CB -0.421 40.404 40.800 0.043 0.000 0.897 20 D HN 0.173 nan 8.370 nan 0.000 0.529 21 N N -0.862 117.851 118.700 0.022 0.000 2.850 21 N HA -0.170 4.570 4.740 -0.001 0.000 0.249 21 N C -0.594 174.788 175.510 -0.213 0.000 1.060 21 N CA 1.047 54.055 53.050 -0.070 0.000 0.825 21 N CB -1.870 36.573 38.487 -0.073 0.000 1.132 21 N HN 0.574 nan 8.380 nan 0.000 0.564 22 S N -0.864 114.773 115.700 -0.106 0.000 2.672 22 S HA 0.718 5.187 4.470 -0.001 0.000 0.276 22 S C 0.260 174.728 174.600 -0.220 0.000 1.207 22 S CA -0.739 57.340 58.200 -0.202 0.000 1.002 22 S CB 1.312 64.530 63.200 0.030 0.000 0.998 22 S HN 0.159 nan 8.310 nan 0.000 0.542 23 F N 0.152 120.042 119.950 -0.101 0.000 2.378 23 F HA 0.714 5.240 4.527 -0.001 0.000 0.325 23 F C 1.320 176.980 175.800 -0.235 0.000 1.097 23 F CA -0.035 57.818 58.000 -0.245 0.000 1.079 23 F CB 1.782 40.659 39.000 -0.204 0.000 1.240 23 F HN 1.019 nan 8.300 nan 0.000 0.519 24 G N 0.662 109.363 108.800 -0.165 0.000 2.500 24 G HA2 0.432 4.391 3.960 -0.001 0.000 0.299 24 G HA3 0.432 4.391 3.960 -0.001 0.000 0.299 24 G C -2.001 172.869 174.900 -0.049 0.000 1.242 24 G CA -0.779 44.297 45.100 -0.040 0.000 0.859 24 G HN 0.437 nan 8.290 nan 0.000 0.481 25 E N -0.865 119.404 120.200 0.115 0.000 2.293 25 E HA 0.592 4.942 4.350 -0.001 0.000 0.270 25 E C -1.438 175.271 176.600 0.181 0.000 0.879 25 E CA -0.717 55.739 56.400 0.094 0.000 0.756 25 E CB 3.116 32.859 29.700 0.071 0.000 1.208 25 E HN 0.256 nan 8.360 nan 0.000 0.428 26 V N 2.421 122.424 119.914 0.148 0.000 2.588 26 V HA 0.323 4.443 4.120 -0.001 0.000 0.304 26 V C -0.376 175.753 176.094 0.059 0.000 1.042 26 V CA -0.770 61.635 62.300 0.175 0.000 0.877 26 V CB 1.884 33.901 31.823 0.322 0.000 0.996 26 V HN 0.589 nan 8.190 nan 0.000 0.425 27 N N 2.882 121.539 118.700 -0.071 0.000 2.405 27 N HA 0.387 5.126 4.740 -0.001 0.000 0.299 27 N C 0.796 176.094 175.510 -0.352 0.000 1.075 27 N CA -0.748 52.153 53.050 -0.249 0.000 0.884 27 N CB 2.146 40.577 38.487 -0.093 0.000 1.194 27 N HN 0.617 nan 8.380 nan 0.000 0.491 28 L N 2.030 122.747 121.223 -0.843 0.000 2.012 28 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 28 L C 2.313 179.149 176.870 -0.057 0.000 1.073 28 L CA 1.988 56.492 54.840 -0.559 0.000 0.748 28 L CB -0.631 40.899 42.059 -0.881 0.000 0.891 28 L HN 0.673 nan 8.230 nan 0.000 0.431 29 T N -0.516 114.030 114.554 -0.013 0.000 2.929 29 T HA -0.252 4.097 4.350 -0.001 0.000 0.271 29 T C 1.805 176.466 174.700 -0.065 0.000 1.085 29 T CA 1.389 63.517 62.100 0.046 0.000 1.125 29 T CB -0.290 68.648 68.868 0.117 0.000 0.874 29 T HN 0.694 nan 8.240 nan 0.000 0.494 30 Q N -0.802 118.869 119.800 -0.216 0.000 2.561 30 Q HA -0.040 4.299 4.340 -0.001 0.000 0.217 30 Q C 0.917 176.604 176.000 -0.522 0.000 0.980 30 Q CA 1.115 56.689 55.803 -0.381 0.000 0.927 30 Q CB -0.471 27.974 28.738 -0.488 0.000 0.980 30 Q HN 0.682 nan 8.270 nan 0.000 0.525 31 F N 0.104 120.056 119.950 0.003 0.000 2.727 31 F HA 0.284 4.810 4.527 -0.001 0.000 0.302 31 F C 0.599 176.403 175.800 0.006 0.000 1.107 31 F CA -0.964 57.046 58.000 0.016 0.000 1.277 31 F CB 0.520 39.540 39.000 0.033 0.000 1.079 31 F HN -0.035 nan 8.300 nan 0.000 0.594 32 I N 1.437 122.088 120.570 0.134 0.000 2.752 32 I HA 0.058 4.228 4.170 -0.001 0.000 0.289 32 I C 1.615 177.762 176.117 0.050 0.000 1.197 32 I CA 0.703 62.048 61.300 0.074 0.000 1.432 32 I CB -0.804 37.224 38.000 0.046 0.000 1.359 32 I HN 0.515 nan 8.210 nan 0.000 0.571 33 G N 5.506 114.326 108.800 0.032 0.000 2.189 33 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.267 33 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.267 33 G C 1.029 175.958 174.900 0.049 0.000 0.975 33 G CA 0.737 45.853 45.100 0.027 0.000 0.644 33 G HN 0.679 nan 8.290 nan 0.000 0.537 34 K N -1.214 119.236 120.400 0.083 0.000 2.443 34 K HA 0.282 4.601 4.320 -0.001 0.000 0.200 34 K C 0.759 177.457 176.600 0.164 0.000 1.278 34 K CA 0.342 56.696 56.287 0.111 0.000 0.925 34 K CB 0.984 33.548 32.500 0.106 0.000 1.225 34 K HN 0.200 nan 8.250 nan 0.000 0.514 35 K N 0.161 120.685 120.400 0.206 0.000 2.508 35 K HA 0.359 4.679 4.320 -0.001 0.000 0.260 35 K C -1.526 175.176 176.600 0.169 0.000 0.949 35 K CA -0.673 55.755 56.287 0.235 0.000 0.834 35 K CB 1.871 34.536 32.500 0.275 0.000 1.365 35 K HN -0.135 nan 8.250 nan 0.000 0.437 36 Y N 0.389 120.722 120.300 0.055 0.000 2.326 36 Y HA 0.314 4.863 4.550 -0.001 0.000 0.333 36 Y C 0.027 175.886 175.900 -0.068 0.000 1.240 36 Y CA -0.446 57.670 58.100 0.026 0.000 1.365 36 Y CB 1.091 39.579 38.460 0.046 0.000 1.289 36 Y HN 0.053 nan 8.280 nan 0.000 0.548 37 V N 4.737 124.684 119.914 0.056 0.000 2.487 37 V HA 0.220 4.339 4.120 -0.001 0.000 0.298 37 V C -0.631 175.465 176.094 0.003 0.000 1.028 37 V CA -1.010 61.237 62.300 -0.089 0.000 0.860 37 V CB 1.832 33.547 31.823 -0.180 0.000 0.991 37 V HN 0.560 nan 8.190 nan 0.000 0.427 38 L N 6.167 127.350 121.223 -0.068 0.000 2.272 38 L HA 0.495 4.834 4.340 -0.001 0.000 0.284 38 L C -0.724 176.098 176.870 -0.079 0.000 1.045 38 L CA -0.262 54.560 54.840 -0.030 0.000 0.842 38 L CB 0.920 42.906 42.059 -0.122 0.000 1.224 38 L HN 0.554 nan 8.230 nan 0.000 0.430 39 L N 6.640 127.811 121.223 -0.086 0.000 2.264 39 L HA 0.359 4.698 4.340 -0.001 0.000 0.289 39 L C -1.002 175.717 176.870 -0.252 0.000 1.044 39 L CA -0.592 54.057 54.840 -0.317 0.000 0.807 39 L CB 1.119 42.893 42.059 -0.475 0.000 1.192 39 L HN 0.554 nan 8.230 nan 0.000 0.425 40 Y N 2.915 122.933 120.300 -0.471 0.000 2.485 40 Y HA 0.676 5.225 4.550 -0.001 0.000 0.345 40 Y C -1.559 173.979 175.900 -0.604 0.000 0.998 40 Y CA -1.381 56.413 58.100 -0.510 0.000 1.059 40 Y CB 1.226 39.350 38.460 -0.560 0.000 1.234 40 Y HN 0.292 nan 8.280 nan 0.000 0.461 41 F N 3.413 123.243 119.950 -0.199 0.000 2.508 41 F HA 0.612 5.138 4.527 -0.001 0.000 0.325 41 F C -0.754 175.053 175.800 0.012 0.000 1.090 41 F CA -1.066 56.818 58.000 -0.194 0.000 0.945 41 F CB 1.712 40.592 39.000 -0.201 0.000 1.156 41 F HN 0.638 nan 8.300 nan 0.000 0.463 42 Y N 0.702 121.067 120.300 0.107 0.000 2.588 42 Y HA 0.611 5.161 4.550 -0.001 0.000 0.343 42 Y C -2.771 173.173 175.900 0.073 0.000 1.065 42 Y CA -2.931 55.227 58.100 0.097 0.000 1.038 42 Y CB 0.835 39.382 38.460 0.146 0.000 1.297 42 Y HN 0.199 nan 8.280 nan 0.000 0.467 43 P HA -0.006 nan 4.420 nan 0.000 0.212 43 P C -0.620 176.637 177.300 -0.072 0.000 1.180 43 P CA 1.458 64.554 63.100 -0.006 0.000 0.906 43 P CB 0.595 32.309 31.700 0.024 0.000 0.782 44 L N -2.022 119.221 121.223 0.033 0.000 2.506 44 L HA 0.334 4.673 4.340 -0.001 0.000 0.257 44 L C -0.789 176.026 176.870 -0.091 0.000 0.964 44 L CA -1.149 53.662 54.840 -0.049 0.000 0.836 44 L CB 2.214 44.224 42.059 -0.082 0.000 1.384 44 L HN -0.237 nan 8.230 nan 0.000 0.410 45 D N 0.733 120.927 120.400 -0.344 0.000 2.360 45 D HA 0.275 4.914 4.640 -0.001 0.000 0.242 45 D C 0.297 176.083 176.300 -0.855 0.000 1.184 45 D CA 0.340 53.581 54.000 -1.266 0.000 0.930 45 D CB 0.325 40.507 40.800 -1.031 0.000 1.161 45 D HN 0.404 nan 8.370 nan 0.000 0.447 46 F N -1.662 117.554 119.950 -1.224 0.000 3.084 46 F HA -0.289 4.237 4.527 -0.001 0.000 0.286 46 F C 1.035 176.718 175.800 -0.195 0.000 0.855 46 F CA 0.415 58.185 58.000 -0.383 0.000 1.091 46 F CB -1.776 37.041 39.000 -0.304 0.000 1.177 46 F HN 0.156 nan 8.300 nan 0.000 0.542 47 T N -0.401 114.135 114.554 -0.030 0.000 2.788 47 T HA 0.277 4.626 4.350 -0.001 0.000 0.280 47 T C 0.941 175.681 174.700 0.066 0.000 0.984 47 T CA -0.300 61.734 62.100 -0.110 0.000 0.972 47 T CB 0.508 69.343 68.868 -0.056 0.000 1.039 47 T HN 0.075 nan 8.240 nan 0.000 0.530 48 F N 0.179 120.189 119.950 0.100 0.000 2.797 48 F HA 0.246 4.772 4.527 -0.001 0.000 0.302 48 F C 0.849 176.700 175.800 0.086 0.000 1.130 48 F CA -0.582 57.474 58.000 0.093 0.000 1.387 48 F CB -0.668 38.373 39.000 0.068 0.000 1.107 48 F HN 0.062 nan 8.300 nan 0.000 0.577 49 V N 2.284 122.335 119.914 0.229 0.000 2.455 49 V HA 0.052 4.171 4.120 -0.001 0.000 0.273 49 V C 0.621 176.820 176.094 0.175 0.000 1.045 49 V CA -1.531 60.869 62.300 0.166 0.000 0.976 49 V CB 0.067 31.964 31.823 0.124 0.000 0.993 49 V HN 0.413 nan 8.190 nan 0.000 0.475 50 C N 6.030 125.416 119.300 0.142 0.000 2.605 50 C HA 0.544 5.003 4.460 -0.001 0.000 0.404 50 C C -1.189 173.853 174.990 0.087 0.000 1.284 50 C CA -1.491 57.604 59.018 0.128 0.000 2.199 50 C CB 0.321 28.114 27.740 0.090 0.000 2.647 50 C HN 0.759 nan 8.230 nan 0.000 0.604 51 P HA 0.156 nan 4.420 nan 0.000 0.220 51 P C 1.055 178.308 177.300 -0.079 0.000 1.793 51 P CA 0.124 63.213 63.100 -0.018 0.000 0.917 51 P CB -0.386 31.226 31.700 -0.146 0.000 1.755 52 S N -0.450 115.230 115.700 -0.034 0.000 2.387 52 S HA -0.260 4.209 4.470 -0.001 0.000 0.230 52 S C 1.893 176.460 174.600 -0.055 0.000 1.035 52 S CA 1.322 59.496 58.200 -0.043 0.000 1.014 52 S CB -0.681 62.509 63.200 -0.018 0.000 0.836 52 S HN 0.206 nan 8.310 nan 0.000 0.466 53 E N 1.810 121.984 120.200 -0.042 0.000 2.049 53 E HA -0.117 4.232 4.350 -0.001 0.000 0.198 53 E C 1.824 178.353 176.600 -0.118 0.000 1.007 53 E CA 1.663 58.032 56.400 -0.051 0.000 0.809 53 E CB -0.615 29.081 29.700 -0.007 0.000 0.749 53 E HN 0.653 nan 8.360 nan 0.000 0.450 54 I N 0.627 121.105 120.570 -0.153 0.000 2.226 54 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 54 I C 2.583 178.652 176.117 -0.081 0.000 1.100 54 I CA 1.439 62.650 61.300 -0.149 0.000 1.374 54 I CB -0.462 37.400 38.000 -0.231 0.000 1.057 54 I HN 0.317 nan 8.210 nan 0.000 0.413 55 I N -0.120 120.380 120.570 -0.116 0.000 2.286 55 I HA -0.119 4.050 4.170 -0.001 0.000 0.245 55 I C 2.644 178.731 176.117 -0.050 0.000 1.104 55 I CA 1.560 62.809 61.300 -0.085 0.000 1.397 55 I CB -0.391 37.540 38.000 -0.115 0.000 1.072 55 I HN 0.030 nan 8.210 nan 0.000 0.417 56 A N 1.934 124.719 122.820 -0.058 0.000 1.892 56 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 56 A C 2.306 179.869 177.584 -0.035 0.000 1.188 56 A CA 2.265 54.274 52.037 -0.047 0.000 0.631 56 A CB -1.280 17.691 19.000 -0.049 0.000 0.822 56 A HN 0.592 nan 8.150 nan 0.000 0.447 57 L N -0.921 120.269 121.223 -0.055 0.000 2.079 57 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 57 L C 2.300 179.158 176.870 -0.021 0.000 1.081 57 L CA 1.801 56.616 54.840 -0.042 0.000 0.752 57 L CB -0.488 41.422 42.059 -0.248 0.000 0.896 57 L HN 0.423 nan 8.230 nan 0.000 0.433 58 D N -0.356 120.049 120.400 0.009 0.000 2.149 58 D HA -0.148 4.491 4.640 -0.001 0.000 0.201 58 D C 2.096 178.423 176.300 0.045 0.000 0.972 58 D CA 0.744 54.797 54.000 0.088 0.000 0.835 58 D CB 0.224 41.130 40.800 0.176 0.000 0.966 58 D HN -0.084 nan 8.370 nan 0.000 0.476 59 K N -0.030 120.375 120.400 0.008 0.000 2.152 59 K HA 0.027 4.346 4.320 -0.001 0.000 0.206 59 K C 1.340 177.924 176.600 -0.026 0.000 1.048 59 K CA 1.135 57.415 56.287 -0.012 0.000 0.933 59 K CB -0.164 32.319 32.500 -0.030 0.000 0.721 59 K HN 0.132 nan 8.250 nan 0.000 0.447 60 A N 0.153 122.955 122.820 -0.029 0.000 2.460 60 A HA 0.154 4.473 4.320 -0.001 0.000 0.258 60 A C 1.457 179.007 177.584 -0.056 0.000 1.300 60 A CA -0.226 51.749 52.037 -0.104 0.000 0.913 60 A CB -0.419 18.459 19.000 -0.204 0.000 1.031 60 A HN 0.217 nan 8.150 nan 0.000 0.512 61 L N -0.671 120.576 121.223 0.039 0.000 2.043 61 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 61 L C 1.700 178.527 176.870 -0.071 0.000 1.075 61 L CA 2.092 56.957 54.840 0.041 0.000 0.752 61 L CB -0.258 41.814 42.059 0.022 0.000 0.891 61 L HN 0.378 nan 8.230 nan 0.000 0.432 62 D N -0.226 120.159 120.400 -0.025 0.000 2.117 62 D HA -0.119 4.521 4.640 -0.001 0.000 0.198 62 D C 2.203 178.478 176.300 -0.041 0.000 0.982 62 D CA 1.282 55.292 54.000 0.018 0.000 0.828 62 D CB 0.077 40.904 40.800 0.044 0.000 0.967 62 D HN 0.401 nan 8.370 nan 0.000 0.464 63 A N 0.101 122.829 122.820 -0.153 0.000 1.958 63 A HA -0.227 4.092 4.320 -0.001 0.000 0.221 63 A C 2.136 179.554 177.584 -0.277 0.000 1.178 63 A CA 1.304 53.186 52.037 -0.260 0.000 0.642 63 A CB -1.110 17.638 19.000 -0.420 0.000 0.816 63 A HN 0.252 nan 8.150 nan 0.000 0.453 64 F N -1.291 118.570 119.950 -0.149 0.000 2.206 64 F HA -0.082 4.445 4.527 -0.001 0.000 0.298 64 F C 2.404 178.145 175.800 -0.100 0.000 1.090 64 F CA 1.604 59.503 58.000 -0.169 0.000 1.323 64 F CB -0.379 38.467 39.000 -0.257 0.000 1.028 64 F HN 0.341 nan 8.300 nan 0.000 0.492 65 H N -0.467 118.694 119.070 0.152 0.000 2.389 65 H HA -0.119 4.437 4.556 -0.001 0.000 0.299 65 H C 2.056 177.413 175.328 0.048 0.000 1.081 65 H CA 0.926 57.029 56.048 0.092 0.000 1.345 65 H CB 0.027 29.835 29.762 0.076 0.000 1.393 65 H HN 0.095 nan 8.280 nan 0.000 0.520 66 E N 1.055 121.330 120.200 0.124 0.000 2.086 66 E HA -0.193 4.157 4.350 -0.001 0.000 0.200 66 E C 1.755 178.374 176.600 0.032 0.000 1.012 66 E CA 1.123 57.553 56.400 0.049 0.000 0.812 66 E CB -0.099 29.597 29.700 -0.007 0.000 0.743 66 E HN 0.598 nan 8.360 nan 0.000 0.453 67 R N 0.819 121.328 120.500 0.016 0.000 2.320 67 R HA 0.095 4.435 4.340 -0.001 0.000 0.211 67 R C 0.497 176.791 176.300 -0.010 0.000 0.931 67 R CA 0.033 56.114 56.100 -0.032 0.000 1.071 67 R CB -0.741 29.508 30.300 -0.084 0.000 1.025 67 R HN 0.259 nan 8.270 nan 0.000 0.495 68 N N 0.803 119.556 118.700 0.088 0.000 2.758 68 N HA -0.165 4.574 4.740 -0.001 0.000 0.248 68 N C -0.837 174.786 175.510 0.188 0.000 1.076 68 N CA 0.574 53.713 53.050 0.148 0.000 0.696 68 N CB -0.486 38.089 38.487 0.145 0.000 0.979 68 N HN 0.189 nan 8.380 nan 0.000 0.550 69 V N -0.016 120.009 119.914 0.184 0.000 2.495 69 V HA 0.580 4.699 4.120 -0.001 0.000 0.298 69 V C -0.061 176.092 176.094 0.098 0.000 1.031 69 V CA -0.699 61.693 62.300 0.153 0.000 0.871 69 V CB 1.909 33.811 31.823 0.132 0.000 0.988 69 V HN 0.259 nan 8.190 nan 0.000 0.432 70 E N 4.967 125.161 120.200 -0.008 0.000 2.257 70 E HA 0.334 4.683 4.350 -0.001 0.000 0.278 70 E C -0.683 175.791 176.600 -0.211 0.000 1.049 70 E CA -0.092 56.247 56.400 -0.102 0.000 0.876 70 E CB 0.998 30.465 29.700 -0.387 0.000 1.035 70 E HN 0.862 nan 8.360 nan 0.000 0.419 71 L N 6.444 127.532 121.223 -0.226 0.000 2.290 71 L HA 0.358 4.697 4.340 -0.001 0.000 0.284 71 L C -1.025 175.781 176.870 -0.106 0.000 1.078 71 L CA -0.513 54.140 54.840 -0.313 0.000 0.815 71 L CB 0.315 42.051 42.059 -0.539 0.000 1.162 71 L HN 0.614 nan 8.230 nan 0.000 0.435 72 L N 4.965 126.108 121.223 -0.135 0.000 2.406 72 L HA 0.501 4.841 4.340 -0.001 0.000 0.272 72 L C 0.356 176.904 176.870 -0.535 0.000 0.980 72 L CA -0.558 54.173 54.840 -0.181 0.000 0.831 72 L CB 1.791 43.721 42.059 -0.214 0.000 1.253 72 L HN 0.585 nan 8.230 nan 0.000 0.406 73 G N 0.887 109.314 108.800 -0.621 0.000 2.476 73 G HA2 0.523 4.482 3.960 -0.001 0.000 0.286 73 G HA3 0.523 4.482 3.960 -0.001 0.000 0.286 73 G C -1.164 173.296 174.900 -0.734 0.000 1.177 73 G CA -0.317 43.998 45.100 -1.309 0.000 0.870 73 G HN 0.666 nan 8.290 nan 0.000 0.528 74 C N 1.205 120.061 119.300 -0.740 0.000 2.931 74 C HA 0.823 5.283 4.460 -0.001 0.000 0.370 74 C C -0.189 174.432 174.990 -0.615 0.000 1.071 74 C CA -0.079 58.572 59.018 -0.612 0.000 1.266 74 C CB 0.408 27.624 27.740 -0.874 0.000 1.691 74 C HN 1.317 nan 8.230 nan 0.000 0.511 75 S N 3.014 118.453 115.700 -0.434 0.000 2.638 75 S HA 0.575 5.044 4.470 -0.001 0.000 0.274 75 S C 0.432 174.916 174.600 -0.193 0.000 1.157 75 S CA 0.051 57.990 58.200 -0.434 0.000 0.826 75 S CB 1.028 63.774 63.200 -0.757 0.000 1.139 75 S HN 1.977 nan 8.310 nan 0.000 0.474 76 V N -1.471 118.344 119.914 -0.165 0.000 3.444 76 V HA 0.190 4.309 4.120 -0.001 0.000 0.271 76 V C 0.194 176.192 176.094 -0.160 0.000 1.188 76 V CA 0.469 62.693 62.300 -0.126 0.000 1.168 76 V CB -1.403 30.366 31.823 -0.089 0.000 0.810 76 V HN 0.729 nan 8.190 nan 0.000 0.500 77 D N 2.318 122.588 120.400 -0.216 0.000 2.357 77 D HA 0.247 4.886 4.640 -0.001 0.000 0.242 77 D C 0.680 176.727 176.300 -0.421 0.000 1.153 77 D CA 0.837 54.668 54.000 -0.282 0.000 0.918 77 D CB 1.642 42.277 40.800 -0.275 0.000 1.181 77 D HN 0.613 nan 8.370 nan 0.000 0.435 78 S N -0.002 115.516 115.700 -0.302 0.000 2.617 78 S HA 0.073 4.542 4.470 -0.001 0.000 0.269 78 S C 1.249 175.621 174.600 -0.380 0.000 1.292 78 S CA -0.618 57.425 58.200 -0.260 0.000 1.010 78 S CB 1.463 64.616 63.200 -0.078 0.000 0.944 78 S HN 0.510 nan 8.310 nan 0.000 0.536 79 K N 0.489 120.660 120.400 -0.383 0.000 2.160 79 K HA -0.239 4.081 4.320 -0.001 0.000 0.206 79 K C 1.302 177.738 176.600 -0.274 0.000 1.047 79 K CA 1.883 57.919 56.287 -0.419 0.000 0.930 79 K CB -0.773 31.241 32.500 -0.809 0.000 0.720 79 K HN 0.731 nan 8.250 nan 0.000 0.450 80 Y N 2.157 122.370 120.300 -0.144 0.000 2.220 80 Y HA -0.101 4.448 4.550 -0.001 0.000 0.291 80 Y C 2.788 178.764 175.900 0.126 0.000 1.129 80 Y CA 1.556 59.686 58.100 0.049 0.000 1.161 80 Y CB -0.421 38.042 38.460 0.005 0.000 0.997 80 Y HN 0.077 nan 8.280 nan 0.000 0.522 81 T N -1.123 113.555 114.554 0.206 0.000 2.746 81 T HA -0.185 4.164 4.350 -0.001 0.000 0.267 81 T C 1.461 176.367 174.700 0.343 0.000 1.039 81 T CA 1.668 63.918 62.100 0.249 0.000 1.142 81 T CB -0.321 68.613 68.868 0.111 0.000 0.866 81 T HN 0.359 nan 8.240 nan 0.000 0.444 82 H N 0.674 119.858 119.070 0.189 0.000 2.290 82 H HA 0.002 4.558 4.556 -0.001 0.000 0.298 82 H C 2.205 177.673 175.328 0.235 0.000 1.087 82 H CA 1.113 57.286 56.048 0.210 0.000 1.291 82 H CB -0.897 28.936 29.762 0.119 0.000 1.369 82 H HN 0.205 nan 8.280 nan 0.000 0.492 83 L N 0.640 122.079 121.223 0.360 0.000 2.131 83 L HA -0.022 4.317 4.340 -0.001 0.000 0.210 83 L C 2.348 179.389 176.870 0.285 0.000 1.092 83 L CA 1.763 56.772 54.840 0.282 0.000 0.759 83 L CB -0.735 41.503 42.059 0.299 0.000 0.903 83 L HN 0.194 nan 8.230 nan 0.000 0.435 84 A N -1.533 121.511 122.820 0.373 0.000 1.968 84 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 84 A C 2.061 179.964 177.584 0.531 0.000 1.169 84 A CA 1.253 53.550 52.037 0.433 0.000 0.638 84 A CB -1.229 18.055 19.000 0.474 0.000 0.812 84 A HN 0.706 nan 8.150 nan 0.000 0.446 85 W N 1.143 122.513 121.300 0.116 0.000 2.388 85 W HA -0.048 4.611 4.660 -0.001 0.000 0.294 85 W C 1.943 178.369 176.519 -0.155 0.000 1.212 85 W CA 1.396 58.517 57.345 -0.373 0.000 1.271 85 W CB -0.182 28.948 29.460 -0.552 0.000 1.126 85 W HN 0.303 nan 8.180 nan 0.000 0.535 86 K N -0.136 120.309 120.400 0.075 0.000 2.057 86 K HA -0.138 4.181 4.320 -0.001 0.000 0.206 86 K C 1.728 178.328 176.600 -0.000 0.000 1.050 86 K CA 1.429 57.690 56.287 -0.044 0.000 0.935 86 K CB -0.307 32.188 32.500 -0.008 0.000 0.715 86 K HN 0.024 nan 8.250 nan 0.000 0.439 87 K N 0.726 121.180 120.400 0.090 0.000 2.551 87 K HA 0.021 4.340 4.320 -0.001 0.000 0.192 87 K C -0.073 176.596 176.600 0.115 0.000 1.027 87 K CA 0.405 56.749 56.287 0.095 0.000 1.059 87 K CB 0.308 32.882 32.500 0.123 0.000 0.831 87 K HN 0.002 nan 8.250 nan 0.000 0.508 88 T N 3.676 118.304 114.554 0.124 0.000 2.767 88 T HA 0.190 4.539 4.350 -0.001 0.000 0.288 88 T C -2.498 172.237 174.700 0.059 0.000 0.963 88 T CA -1.779 60.416 62.100 0.158 0.000 1.019 88 T CB 1.341 70.400 68.868 0.319 0.000 0.923 88 T HN -0.008 nan 8.240 nan 0.000 0.468 89 P HA 0.034 nan 4.420 nan 0.000 0.263 89 P C 0.705 178.013 177.300 0.013 0.000 1.175 89 P CA -0.114 63.003 63.100 0.029 0.000 0.761 89 P CB 0.631 32.357 31.700 0.044 0.000 0.794 90 L N 3.100 124.308 121.223 -0.024 0.000 2.079 90 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 90 L C 2.721 179.595 176.870 0.007 0.000 1.081 90 L CA 2.518 57.336 54.840 -0.036 0.000 0.752 90 L CB -1.601 40.427 42.059 -0.053 0.000 0.896 90 L HN 0.401 nan 8.230 nan 0.000 0.433 91 A N -0.335 122.495 122.820 0.018 0.000 1.903 91 A HA -0.243 4.076 4.320 -0.001 0.000 0.219 91 A C 2.158 179.776 177.584 0.057 0.000 1.191 91 A CA 1.835 53.891 52.037 0.031 0.000 0.638 91 A CB -0.439 18.579 19.000 0.029 0.000 0.823 91 A HN 0.293 nan 8.150 nan 0.000 0.451 92 K N -1.112 119.336 120.400 0.080 0.000 2.522 92 K HA 0.148 4.467 4.320 -0.001 0.000 0.194 92 K C 1.080 177.791 176.600 0.186 0.000 1.026 92 K CA 0.753 57.117 56.287 0.128 0.000 1.119 92 K CB -0.343 32.246 32.500 0.149 0.000 0.856 92 K HN 0.899 nan 8.250 nan 0.000 0.513 93 G N 0.742 109.630 108.800 0.147 0.000 2.157 93 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.248 93 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.248 93 G C 0.535 175.539 174.900 0.174 0.000 0.979 93 G CA 0.023 45.237 45.100 0.191 0.000 0.650 93 G HN 0.530 nan 8.290 nan 0.000 0.529 94 G N -0.210 108.624 108.800 0.057 0.000 2.651 94 G HA2 0.577 4.536 3.960 -0.001 0.000 0.260 94 G HA3 0.577 4.536 3.960 -0.001 0.000 0.260 94 G C 1.243 175.836 174.900 -0.513 0.000 1.216 94 G CA -0.144 44.837 45.100 -0.199 0.000 0.913 94 G HN 1.155 nan 8.290 nan 0.000 0.535 95 I N -2.120 117.934 120.570 -0.860 0.000 3.956 95 I HA 0.438 4.607 4.170 -0.001 0.000 0.333 95 I C 1.124 177.001 176.117 -0.401 0.000 1.302 95 I CA 0.242 61.097 61.300 -0.741 0.000 1.122 95 I CB -0.548 36.806 38.000 -1.077 0.000 1.013 95 I HN 0.898 nan 8.210 nan 0.000 0.405 96 G N 2.727 111.354 108.800 -0.287 0.000 2.692 96 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.248 96 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.248 96 G C -0.064 174.746 174.900 -0.151 0.000 1.340 96 G CA 0.258 45.261 45.100 -0.161 0.000 0.896 96 G HN 0.575 nan 8.290 nan 0.000 0.570 97 N N 0.784 119.429 118.700 -0.093 0.000 3.052 97 N HA 0.187 4.926 4.740 -0.001 0.000 0.302 97 N C 1.297 176.769 175.510 -0.063 0.000 1.332 97 N CA 0.182 53.192 53.050 -0.067 0.000 1.129 97 N CB -0.554 37.913 38.487 -0.034 0.000 1.436 97 N HN 0.708 nan 8.380 nan 0.000 0.536 98 I N -1.464 119.044 120.570 -0.102 0.000 3.058 98 I HA -0.109 4.060 4.170 -0.001 0.000 0.299 98 I C 0.613 176.704 176.117 -0.044 0.000 1.238 98 I CA 0.454 61.705 61.300 -0.081 0.000 1.423 98 I CB 0.680 38.578 38.000 -0.170 0.000 1.330 98 I HN -0.034 nan 8.210 nan 0.000 0.589 99 K N 2.422 122.845 120.400 0.039 0.000 2.353 99 K HA 0.135 4.454 4.320 -0.001 0.000 0.195 99 K C 0.270 176.955 176.600 0.141 0.000 1.031 99 K CA -0.048 56.288 56.287 0.082 0.000 1.079 99 K CB -0.132 32.432 32.500 0.107 0.000 0.857 99 K HN 0.756 nan 8.250 nan 0.000 0.535 100 H N 0.333 119.438 119.070 0.059 0.000 2.508 100 H HA 0.172 4.728 4.556 -0.001 0.000 0.358 100 H C -0.214 175.165 175.328 0.085 0.000 1.212 100 H CA -0.185 55.907 56.048 0.074 0.000 1.356 100 H CB 0.765 30.548 29.762 0.036 0.000 1.525 100 H HN -0.097 nan 8.280 nan 0.000 0.578 101 T N 1.061 115.722 114.554 0.179 0.000 2.869 101 T HA 0.431 4.780 4.350 -0.001 0.000 0.295 101 T C 0.008 174.684 174.700 -0.039 0.000 0.987 101 T CA -0.896 61.279 62.100 0.125 0.000 1.109 101 T CB -0.017 69.067 68.868 0.360 0.000 0.932 101 T HN 0.469 nan 8.240 nan 0.000 0.518 102 L N 4.333 125.477 121.223 -0.132 0.000 2.296 102 L HA 0.484 4.823 4.340 -0.001 0.000 0.286 102 L C 0.055 176.847 176.870 -0.129 0.000 1.023 102 L CA -1.031 53.667 54.840 -0.238 0.000 0.812 102 L CB 1.444 43.221 42.059 -0.471 0.000 1.223 102 L HN 0.525 nan 8.230 nan 0.000 0.421 103 L N 2.127 123.262 121.223 -0.147 0.000 2.350 103 L HA 0.305 4.644 4.340 -0.001 0.000 0.275 103 L C 0.585 177.494 176.870 0.065 0.000 1.099 103 L CA -0.121 54.672 54.840 -0.079 0.000 0.808 103 L CB 1.582 43.522 42.059 -0.198 0.000 1.149 103 L HN 0.591 nan 8.230 nan 0.000 0.442 104 S N 1.055 116.762 115.700 0.011 0.000 2.410 104 S HA 0.088 4.557 4.470 -0.001 0.000 0.304 104 S C -0.033 174.508 174.600 -0.098 0.000 1.095 104 S CA -0.717 57.433 58.200 -0.084 0.000 1.089 104 S CB 0.404 63.488 63.200 -0.194 0.000 0.968 104 S HN 0.584 nan 8.310 nan 0.000 0.480 105 D N 4.956 125.296 120.400 -0.100 0.000 2.994 105 D HA 0.124 4.763 4.640 -0.001 0.000 0.240 105 D C 1.088 177.346 176.300 -0.071 0.000 1.195 105 D CA -0.313 53.643 54.000 -0.074 0.000 0.957 105 D CB -0.352 40.417 40.800 -0.052 0.000 1.105 105 D HN 0.562 nan 8.370 nan 0.000 0.477 106 I N 0.606 121.127 120.570 -0.081 0.000 2.361 106 I HA -0.204 3.966 4.170 -0.001 0.000 0.251 106 I C 2.151 178.238 176.117 -0.049 0.000 1.133 106 I CA 1.598 62.851 61.300 -0.078 0.000 1.413 106 I CB -0.312 37.636 38.000 -0.087 0.000 1.073 106 I HN 0.311 nan 8.210 nan 0.000 0.424 107 T N -3.258 111.278 114.554 -0.030 0.000 3.081 107 T HA 0.037 4.386 4.350 -0.001 0.000 0.255 107 T C 1.201 175.894 174.700 -0.011 0.000 1.113 107 T CA 0.483 62.574 62.100 -0.015 0.000 1.082 107 T CB -0.210 68.659 68.868 0.002 0.000 0.939 107 T HN 0.469 nan 8.240 nan 0.000 0.506 108 K N 0.219 120.610 120.400 -0.015 0.000 3.529 108 K HA -0.234 4.085 4.320 -0.001 0.000 0.313 108 K C 1.532 178.139 176.600 0.013 0.000 1.316 108 K CA 1.008 57.290 56.287 -0.008 0.000 0.988 108 K CB -2.457 30.034 32.500 -0.016 0.000 1.252 108 K HN 0.655 nan 8.250 nan 0.000 0.438 109 S N 0.603 116.319 115.700 0.026 0.000 2.428 109 S HA -0.027 4.442 4.470 -0.001 0.000 0.230 109 S C 1.767 176.416 174.600 0.082 0.000 1.014 109 S CA 0.985 59.213 58.200 0.047 0.000 0.957 109 S CB -0.188 63.045 63.200 0.055 0.000 0.784 109 S HN 0.379 nan 8.310 nan 0.000 0.499 110 I N 1.702 122.331 120.570 0.097 0.000 2.202 110 I HA -0.117 4.052 4.170 -0.001 0.000 0.242 110 I C 2.702 178.935 176.117 0.194 0.000 1.091 110 I CA 1.196 62.600 61.300 0.174 0.000 1.368 110 I CB -0.637 37.414 38.000 0.086 0.000 1.058 110 I HN 0.304 nan 8.210 nan 0.000 0.410 111 S N 0.740 116.490 115.700 0.084 0.000 2.383 111 S HA -0.196 4.274 4.470 -0.001 0.000 0.229 111 S C 1.942 176.515 174.600 -0.045 0.000 1.030 111 S CA 1.360 59.513 58.200 -0.077 0.000 1.002 111 S CB -0.214 62.941 63.200 -0.075 0.000 0.829 111 S HN 0.366 nan 8.310 nan 0.000 0.467 112 K N 0.956 121.360 120.400 0.007 0.000 2.026 112 K HA -0.092 4.227 4.320 -0.001 0.000 0.208 112 K C 1.691 178.305 176.600 0.022 0.000 1.048 112 K CA 1.499 57.791 56.287 0.009 0.000 0.929 112 K CB -0.198 32.309 32.500 0.012 0.000 0.713 112 K HN 0.174 nan 8.250 nan 0.000 0.439 113 D N -0.311 120.117 120.400 0.046 0.000 2.178 113 D HA -0.137 4.502 4.640 -0.001 0.000 0.201 113 D C 1.153 177.364 176.300 -0.148 0.000 0.980 113 D CA 1.244 55.231 54.000 -0.022 0.000 0.842 113 D CB -0.027 40.779 40.800 0.009 0.000 0.948 113 D HN 0.243 nan 8.370 nan 0.000 0.472 114 Y N -0.041 120.203 120.300 -0.093 0.000 2.461 114 Y HA 0.100 4.649 4.550 -0.001 0.000 0.277 114 Y C 0.199 176.145 175.900 0.076 0.000 1.182 114 Y CA -0.099 57.934 58.100 -0.111 0.000 1.276 114 Y CB -0.221 38.109 38.460 -0.217 0.000 1.087 114 Y HN -0.138 nan 8.280 nan 0.000 0.519 115 N N -1.374 117.397 118.700 0.119 0.000 2.747 115 N HA -0.174 4.566 4.740 -0.001 0.000 0.249 115 N C 0.094 175.605 175.510 0.002 0.000 1.107 115 N CA 0.906 54.000 53.050 0.074 0.000 0.707 115 N CB -1.367 37.190 38.487 0.116 0.000 1.054 115 N HN 0.254 nan 8.380 nan 0.000 0.555 116 V N -3.662 116.192 119.914 -0.101 0.000 3.380 116 V HA 0.336 4.456 4.120 -0.001 0.000 0.307 116 V C 0.772 176.808 176.094 -0.097 0.000 1.434 116 V CA -0.334 61.870 62.300 -0.160 0.000 1.075 116 V CB 0.380 31.953 31.823 -0.416 0.000 0.954 116 V HN 0.250 nan 8.190 nan 0.000 0.444 117 L N 1.917 123.109 121.223 -0.053 0.000 2.410 117 L HA 0.417 4.756 4.340 -0.001 0.000 0.273 117 L C -0.654 176.268 176.870 0.086 0.000 1.152 117 L CA -0.070 54.772 54.840 0.002 0.000 0.855 117 L CB 1.339 43.387 42.059 -0.018 0.000 1.129 117 L HN 0.432 nan 8.230 nan 0.000 0.463 118 F N 3.992 123.910 119.950 -0.052 0.000 2.449 118 F HA 0.234 4.761 4.527 -0.001 0.000 0.342 118 F C 0.549 176.331 175.800 -0.031 0.000 1.127 118 F CA -0.419 57.560 58.000 -0.036 0.000 0.975 118 F CB 0.721 39.703 39.000 -0.029 0.000 1.146 118 F HN 0.672 nan 8.300 nan 0.000 0.444 119 D N 3.741 123.832 120.400 -0.515 0.000 2.907 119 D HA -0.239 4.400 4.640 -0.001 0.000 0.226 119 D C -0.279 175.933 176.300 -0.146 0.000 1.141 119 D CA 1.391 55.167 54.000 -0.374 0.000 0.779 119 D CB -0.730 39.893 40.800 -0.295 0.000 1.095 119 D HN 0.785 nan 8.370 nan 0.000 0.430 120 D N -1.902 118.432 120.400 -0.111 0.000 2.792 120 D HA -0.223 4.417 4.640 -0.001 0.000 0.231 120 D C 0.689 176.970 176.300 -0.032 0.000 1.160 120 D CA 1.362 55.327 54.000 -0.059 0.000 0.697 120 D CB -1.097 39.667 40.800 -0.059 0.000 1.070 120 D HN 0.468 nan 8.370 nan 0.000 0.426 121 S N -1.832 113.864 115.700 -0.006 0.000 3.334 121 S HA 0.304 4.773 4.470 -0.001 0.000 0.224 121 S C 0.703 175.310 174.600 0.012 0.000 0.959 121 S CA 0.476 58.682 58.200 0.010 0.000 0.815 121 S CB 1.365 64.589 63.200 0.040 0.000 0.861 121 S HN 0.278 nan 8.310 nan 0.000 0.596 122 V N 0.765 120.708 119.914 0.047 0.000 3.159 122 V HA 0.867 4.986 4.120 -0.001 0.000 0.308 122 V C -0.451 175.666 176.094 0.039 0.000 1.190 122 V CA -0.905 61.406 62.300 0.019 0.000 1.037 122 V CB 1.598 33.425 31.823 0.006 0.000 1.060 122 V HN 0.482 nan 8.190 nan 0.000 0.437 123 S N 1.630 117.325 115.700 -0.008 0.000 2.669 123 S HA 0.758 5.227 4.470 -0.001 0.000 0.270 123 S C -0.140 174.456 174.600 -0.007 0.000 1.225 123 S CA -0.734 57.455 58.200 -0.020 0.000 0.991 123 S CB 0.873 64.038 63.200 -0.058 0.000 0.987 123 S HN 0.816 nan 8.310 nan 0.000 0.552 124 L N 0.444 121.653 121.223 -0.023 0.000 2.416 124 L HA 0.495 4.834 4.340 -0.001 0.000 0.262 124 L C 0.942 177.823 176.870 0.018 0.000 1.093 124 L CA -0.995 53.827 54.840 -0.029 0.000 0.801 124 L CB 0.425 42.464 42.059 -0.033 0.000 1.191 124 L HN 0.623 nan 8.230 nan 0.000 0.459 125 R N 0.852 121.380 120.500 0.046 0.000 2.489 125 R HA 0.548 4.887 4.340 -0.001 0.000 0.287 125 R C -0.655 175.693 176.300 0.080 0.000 1.053 125 R CA 0.089 56.239 56.100 0.084 0.000 1.036 125 R CB 0.643 31.009 30.300 0.110 0.000 0.966 125 R HN 0.729 nan 8.270 nan 0.000 0.432 126 A N 3.273 126.110 122.820 0.028 0.000 2.604 126 A HA 0.641 4.961 4.320 -0.001 0.000 0.295 126 A C -1.689 175.862 177.584 -0.055 0.000 1.067 126 A CA -0.713 51.390 52.037 0.110 0.000 0.683 126 A CB 1.081 20.166 19.000 0.141 0.000 1.281 126 A HN 0.518 nan 8.150 nan 0.000 0.407 127 F N 0.577 120.684 119.950 0.263 0.000 2.529 127 F HA 0.646 5.172 4.527 -0.001 0.000 0.320 127 F C -0.161 175.792 175.800 0.256 0.000 1.118 127 F CA -0.663 57.489 58.000 0.255 0.000 0.915 127 F CB 2.638 41.776 39.000 0.230 0.000 1.161 127 F HN 0.352 nan 8.300 nan 0.000 0.445 128 V N 4.166 124.309 119.914 0.380 0.000 2.638 128 V HA 0.492 4.611 4.120 -0.001 0.000 0.306 128 V C -1.199 175.075 176.094 0.300 0.000 1.052 128 V CA -0.740 61.767 62.300 0.344 0.000 0.885 128 V CB 2.124 34.138 31.823 0.319 0.000 0.999 128 V HN 0.561 nan 8.190 nan 0.000 0.424 129 L N 6.271 127.697 121.223 0.338 0.000 2.298 129 L HA 0.681 5.020 4.340 -0.001 0.000 0.284 129 L C -0.730 176.295 176.870 0.259 0.000 1.013 129 L CA 0.144 55.156 54.840 0.287 0.000 0.824 129 L CB 1.029 43.264 42.059 0.294 0.000 1.221 129 L HN 0.572 nan 8.230 nan 0.000 0.418 130 I N 4.631 125.327 120.570 0.209 0.000 2.378 130 I HA 0.340 4.509 4.170 -0.001 0.000 0.291 130 I C -0.363 175.777 176.117 0.038 0.000 0.992 130 I CA -0.835 60.556 61.300 0.152 0.000 1.154 130 I CB 1.596 39.690 38.000 0.157 0.000 1.315 130 I HN 0.642 nan 8.210 nan 0.000 0.448 131 D N 5.393 125.750 120.400 -0.072 0.000 2.478 131 D HA 0.168 4.807 4.640 -0.001 0.000 0.274 131 D C 0.823 176.831 176.300 -0.486 0.000 1.234 131 D CA -0.380 53.329 54.000 -0.485 0.000 1.069 131 D CB 0.718 41.333 40.800 -0.309 0.000 1.113 131 D HN 0.455 nan 8.370 nan 0.000 0.571 132 M N -0.841 118.364 119.600 -0.658 0.000 2.476 132 M HA -0.028 4.452 4.480 -0.001 0.000 0.262 132 M C 0.420 176.645 176.300 -0.124 0.000 1.079 132 M CA 0.820 55.927 55.300 -0.321 0.000 1.104 132 M CB -0.450 32.004 32.600 -0.244 0.000 1.409 132 M HN 0.324 nan 8.290 nan 0.000 0.467 133 N N -0.143 118.493 118.700 -0.107 0.000 2.270 133 N HA 0.159 4.899 4.740 -0.001 0.000 0.198 133 N C 0.738 176.244 175.510 -0.006 0.000 1.117 133 N CA 0.572 53.602 53.050 -0.035 0.000 0.845 133 N CB 0.511 38.986 38.487 -0.019 0.000 0.980 133 N HN 0.389 nan 8.380 nan 0.000 0.486 134 G N 0.378 109.174 108.800 -0.007 0.000 2.160 134 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.251 134 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.251 134 G C -0.246 174.690 174.900 0.060 0.000 1.008 134 G CA -0.176 44.951 45.100 0.044 0.000 0.724 134 G HN 0.198 nan 8.290 nan 0.000 0.514 135 I N 0.640 121.235 120.570 0.042 0.000 2.385 135 I HA 0.352 4.521 4.170 -0.001 0.000 0.294 135 I C 0.940 177.126 176.117 0.114 0.000 0.988 135 I CA -1.111 60.233 61.300 0.074 0.000 1.265 135 I CB 1.452 39.485 38.000 0.056 0.000 1.388 135 I HN -0.141 nan 8.210 nan 0.000 0.480 136 V N 7.051 127.065 119.914 0.168 0.000 2.439 136 V HA 0.079 4.198 4.120 -0.001 0.000 0.271 136 V C 1.135 177.342 176.094 0.188 0.000 1.040 136 V CA -0.166 62.271 62.300 0.229 0.000 1.002 136 V CB 0.805 32.845 31.823 0.361 0.000 1.000 136 V HN 0.720 nan 8.190 nan 0.000 0.477 137 Q N 2.628 122.548 119.800 0.200 0.000 2.378 137 Q HA 0.181 4.520 4.340 -0.001 0.000 0.216 137 Q C 0.452 176.587 176.000 0.226 0.000 0.892 137 Q CA 0.485 56.394 55.803 0.178 0.000 0.931 137 Q CB 0.605 29.448 28.738 0.174 0.000 1.086 137 Q HN 0.863 nan 8.270 nan 0.000 0.528 138 H N -0.622 118.531 119.070 0.138 0.000 3.099 138 H HA 0.379 4.935 4.556 -0.001 0.000 0.342 138 H C -1.991 173.441 175.328 0.173 0.000 1.054 138 H CA -0.671 55.452 56.048 0.125 0.000 1.328 138 H CB 1.392 31.223 29.762 0.114 0.000 1.876 138 H HN 0.053 nan 8.280 nan 0.000 0.495 139 L N 5.952 126.955 121.223 -0.367 0.000 2.385 139 L HA 0.520 4.859 4.340 -0.001 0.000 0.273 139 L C -1.969 174.706 176.870 -0.325 0.000 0.990 139 L CA -0.725 53.995 54.840 -0.200 0.000 0.821 139 L CB 1.561 43.604 42.059 -0.027 0.000 1.279 139 L HN 0.532 nan 8.230 nan 0.000 0.412 140 L N 6.049 127.238 121.223 -0.057 0.000 2.372 140 L HA 0.749 5.088 4.340 -0.001 0.000 0.274 140 L C -1.548 175.433 176.870 0.185 0.000 0.988 140 L CA -0.282 54.603 54.840 0.075 0.000 0.833 140 L CB 1.975 44.151 42.059 0.196 0.000 1.236 140 L HN 0.390 nan 8.230 nan 0.000 0.410 141 V N 4.906 124.886 119.914 0.110 0.000 2.378 141 V HA 0.564 4.683 4.120 -0.001 0.000 0.288 141 V C -0.471 175.676 176.094 0.090 0.000 1.016 141 V CA -0.659 61.701 62.300 0.100 0.000 0.840 141 V CB 1.402 33.255 31.823 0.051 0.000 0.994 141 V HN 0.728 nan 8.190 nan 0.000 0.431 142 N N 3.160 121.925 118.700 0.108 0.000 2.408 142 N HA 0.258 4.997 4.740 -0.001 0.000 0.280 142 N C 0.711 176.239 175.510 0.029 0.000 1.002 142 N CA -0.369 52.729 53.050 0.080 0.000 0.907 142 N CB 1.686 40.246 38.487 0.122 0.000 1.161 142 N HN 0.655 nan 8.380 nan 0.000 0.488 143 N N 1.959 120.658 118.700 -0.002 0.000 2.467 143 N HA 0.131 4.870 4.740 -0.001 0.000 0.184 143 N C -0.500 174.968 175.510 -0.069 0.000 1.106 143 N CA 0.639 53.650 53.050 -0.065 0.000 0.892 143 N CB 0.288 38.734 38.487 -0.067 0.000 0.969 143 N HN 0.479 nan 8.380 nan 0.000 0.454 144 L N -1.153 120.061 121.223 -0.016 0.000 2.301 144 L HA 0.571 4.910 4.340 -0.001 0.000 0.264 144 L C 0.523 177.407 176.870 0.024 0.000 1.016 144 L CA -1.069 53.767 54.840 -0.006 0.000 0.821 144 L CB 1.620 43.681 42.059 0.004 0.000 1.346 144 L HN -0.176 nan 8.230 nan 0.000 0.429 145 A N 1.607 124.443 122.820 0.027 0.000 2.265 145 A HA 0.158 4.477 4.320 -0.001 0.000 0.213 145 A C 0.704 178.323 177.584 0.058 0.000 1.255 145 A CA -0.124 51.943 52.037 0.049 0.000 0.862 145 A CB -1.121 17.908 19.000 0.048 0.000 0.852 145 A HN 0.538 nan 8.150 nan 0.000 0.484 146 I N -3.080 117.523 120.570 0.056 0.000 3.269 146 I HA 0.558 4.728 4.170 -0.001 0.000 0.287 146 I C 0.684 176.843 176.117 0.069 0.000 1.152 146 I CA -0.344 60.988 61.300 0.054 0.000 1.263 146 I CB 0.307 38.333 38.000 0.045 0.000 1.439 146 I HN 0.110 nan 8.210 nan 0.000 0.637 147 G N 1.715 110.547 108.800 0.052 0.000 2.580 147 G HA2 0.410 4.369 3.960 -0.001 0.000 0.278 147 G HA3 0.410 4.369 3.960 -0.001 0.000 0.278 147 G C -0.700 174.234 174.900 0.056 0.000 1.212 147 G CA -0.723 44.409 45.100 0.053 0.000 0.939 147 G HN 0.720 nan 8.290 nan 0.000 0.513 148 R N 0.143 120.665 120.500 0.037 0.000 2.514 148 R HA 0.321 4.660 4.340 -0.001 0.000 0.296 148 R C -0.458 175.773 176.300 -0.115 0.000 1.012 148 R CA -0.466 55.590 56.100 -0.075 0.000 0.897 148 R CB 1.663 31.821 30.300 -0.237 0.000 1.184 148 R HN 0.559 nan 8.270 nan 0.000 0.440 149 S N 1.763 117.396 115.700 -0.111 0.000 2.546 149 S HA -0.019 4.450 4.470 -0.001 0.000 0.290 149 S C 1.429 175.947 174.600 -0.136 0.000 1.290 149 S CA -0.120 58.018 58.200 -0.103 0.000 1.069 149 S CB 0.948 64.095 63.200 -0.088 0.000 0.846 149 S HN 0.472 nan 8.310 nan 0.000 0.495 150 V N 4.601 124.451 119.914 -0.106 0.000 2.626 150 V HA -0.079 4.041 4.120 -0.001 0.000 0.252 150 V C 1.756 177.765 176.094 -0.141 0.000 1.067 150 V CA 2.018 64.259 62.300 -0.098 0.000 1.081 150 V CB -0.506 31.276 31.823 -0.068 0.000 0.686 150 V HN 0.887 nan 8.190 nan 0.000 0.468 151 D N 0.042 120.363 120.400 -0.133 0.000 2.104 151 D HA -0.194 4.445 4.640 -0.001 0.000 0.194 151 D C 2.082 178.304 176.300 -0.130 0.000 0.994 151 D CA 1.753 55.673 54.000 -0.132 0.000 0.830 151 D CB -0.133 40.604 40.800 -0.105 0.000 0.959 151 D HN 0.644 nan 8.370 nan 0.000 0.452 152 E N 0.400 120.524 120.200 -0.127 0.000 2.058 152 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 152 E C 2.377 178.881 176.600 -0.160 0.000 0.997 152 E CA 0.694 57.014 56.400 -0.132 0.000 0.801 152 E CB -0.130 29.490 29.700 -0.132 0.000 0.746 152 E HN 0.322 nan 8.360 nan 0.000 0.450 153 I N 0.560 121.024 120.570 -0.176 0.000 2.252 153 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 153 I C 2.131 178.186 176.117 -0.104 0.000 1.102 153 I CA 0.520 61.727 61.300 -0.154 0.000 1.385 153 I CB -0.116 37.833 38.000 -0.085 0.000 1.064 153 I HN 0.102 nan 8.210 nan 0.000 0.414 154 L N 0.545 121.683 121.223 -0.141 0.000 2.012 154 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 154 L C 2.581 179.370 176.870 -0.136 0.000 1.073 154 L CA 1.730 56.462 54.840 -0.181 0.000 0.748 154 L CB -1.223 40.682 42.059 -0.256 0.000 0.891 154 L HN 0.222 nan 8.230 nan 0.000 0.431 155 R N -0.535 119.888 120.500 -0.127 0.000 2.083 155 R HA -0.180 4.159 4.340 -0.001 0.000 0.237 155 R C 2.190 178.429 176.300 -0.103 0.000 1.137 155 R CA 1.425 57.462 56.100 -0.105 0.000 0.951 155 R CB -0.136 30.105 30.300 -0.098 0.000 0.851 155 R HN 0.196 nan 8.270 nan 0.000 0.434 156 I N 1.290 121.779 120.570 -0.135 0.000 2.151 156 I HA -0.306 3.863 4.170 -0.001 0.000 0.243 156 I C 2.442 178.491 176.117 -0.115 0.000 1.080 156 I CA 1.350 62.552 61.300 -0.164 0.000 1.339 156 I CB -1.046 36.748 38.000 -0.343 0.000 1.039 156 I HN 0.240 nan 8.210 nan 0.000 0.409 157 I N 0.643 121.152 120.570 -0.101 0.000 2.127 157 I HA -0.333 3.836 4.170 -0.001 0.000 0.241 157 I C 2.256 178.322 176.117 -0.084 0.000 1.075 157 I CA 1.603 62.855 61.300 -0.080 0.000 1.334 157 I CB -0.469 37.493 38.000 -0.063 0.000 1.040 157 I HN 0.211 nan 8.210 nan 0.000 0.405 158 D N 0.840 121.196 120.400 -0.074 0.000 2.133 158 D HA -0.220 4.419 4.640 -0.001 0.000 0.195 158 D C 2.213 178.528 176.300 0.024 0.000 0.997 158 D CA 1.794 55.773 54.000 -0.034 0.000 0.840 158 D CB -0.243 40.534 40.800 -0.039 0.000 0.947 158 D HN 0.426 nan 8.370 nan 0.000 0.452 159 A N 0.854 123.673 122.820 -0.001 0.000 1.898 159 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 159 A C 2.274 179.921 177.584 0.105 0.000 1.181 159 A CA 1.453 53.507 52.037 0.029 0.000 0.620 159 A CB -0.618 18.373 19.000 -0.016 0.000 0.819 159 A HN 0.353 nan 8.150 nan 0.000 0.442 160 I N -1.311 119.296 120.570 0.063 0.000 2.353 160 I HA -0.211 3.959 4.170 -0.001 0.000 0.248 160 I C 2.049 178.252 176.117 0.144 0.000 1.119 160 I CA 2.022 63.380 61.300 0.097 0.000 1.417 160 I CB -0.580 37.474 38.000 0.092 0.000 1.078 160 I HN 0.356 nan 8.210 nan 0.000 0.421 161 Q N -0.210 119.639 119.800 0.082 0.000 2.119 161 Q HA -0.234 4.106 4.340 -0.001 0.000 0.201 161 Q C 2.167 178.213 176.000 0.077 0.000 0.972 161 Q CA 1.905 57.740 55.803 0.053 0.000 0.847 161 Q CB -0.482 28.201 28.738 -0.093 0.000 0.903 161 Q HN 0.765 nan 8.270 nan 0.000 0.433 162 H N -0.341 118.752 119.070 0.038 0.000 2.293 162 H HA -0.186 4.369 4.556 -0.001 0.000 0.300 162 H C 2.074 177.464 175.328 0.103 0.000 1.082 162 H CA 2.174 58.274 56.048 0.086 0.000 1.308 162 H CB -0.047 29.802 29.762 0.145 0.000 1.375 162 H HN 0.369 nan 8.280 nan 0.000 0.495 163 H N -0.354 118.883 119.070 0.279 0.000 2.387 163 H HA -0.094 4.462 4.556 -0.001 0.000 0.299 163 H C 2.272 177.641 175.328 0.069 0.000 1.090 163 H CA 1.431 57.597 56.048 0.197 0.000 1.332 163 H CB 0.095 29.953 29.762 0.161 0.000 1.386 163 H HN 0.515 nan 8.280 nan 0.000 0.516 164 E N 0.059 120.428 120.200 0.281 0.000 2.333 164 E HA -0.178 4.172 4.350 -0.001 0.000 0.198 164 E C 1.922 178.537 176.600 0.025 0.000 1.007 164 E CA 1.149 57.660 56.400 0.185 0.000 0.845 164 E CB 0.154 29.952 29.700 0.163 0.000 0.766 164 E HN 0.506 nan 8.360 nan 0.000 0.507 165 K N -1.263 119.043 120.400 -0.157 0.000 2.399 165 K HA 0.008 4.327 4.320 -0.001 0.000 0.196 165 K C 0.576 176.853 176.600 -0.538 0.000 1.103 165 K CA 0.156 56.199 56.287 -0.407 0.000 0.986 165 K CB 0.414 32.548 32.500 -0.609 0.000 0.952 165 K HN 0.151 nan 8.250 nan 0.000 0.541 166 Y N 0.216 120.460 120.300 -0.093 0.000 2.500 166 Y HA 0.278 4.828 4.550 -0.001 0.000 0.246 166 Y C 1.020 176.835 175.900 -0.141 0.000 1.146 166 Y CA -0.330 57.693 58.100 -0.127 0.000 1.230 166 Y CB 1.448 39.783 38.460 -0.208 0.000 1.214 166 Y HN 0.285 nan 8.280 nan 0.000 0.526 167 G N 2.057 110.776 108.800 -0.136 0.000 2.562 167 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.250 167 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.250 167 G C -0.785 173.777 174.900 -0.564 0.000 1.269 167 G CA 0.099 44.955 45.100 -0.408 0.000 0.919 167 G HN 0.359 nan 8.290 nan 0.000 0.574 168 D N -0.485 119.710 120.400 -0.342 0.000 2.552 168 D HA 0.483 5.122 4.640 -0.001 0.000 0.285 168 D C 0.412 176.708 176.300 -0.007 0.000 1.206 168 D CA -0.116 53.802 54.000 -0.135 0.000 0.826 168 D CB 0.466 41.270 40.800 0.005 0.000 1.179 168 D HN 0.558 nan 8.370 nan 0.000 0.508 169 V N -0.785 119.137 119.914 0.013 0.000 3.815 169 V HA 0.639 4.758 4.120 -0.001 0.000 0.284 169 V C 0.503 176.615 176.094 0.031 0.000 1.266 169 V CA -0.585 61.728 62.300 0.022 0.000 0.923 169 V CB 1.625 33.456 31.823 0.013 0.000 1.267 169 V HN 0.632 nan 8.190 nan 0.000 0.461 170 C N 0.000 119.312 119.300 0.020 0.000 2.653 170 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 170 C CA 0.000 59.026 59.018 0.013 0.000 1.963 170 C CB 0.000 27.746 27.740 0.010 0.000 2.134 170 C HN 0.000 nan 8.230 nan 0.000 0.568