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 3cy5_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKSNI QAAWGKVGGH AADYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGA KVANALTKAV GHLDDLPGAL SELSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA SHLPNDFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.097 176.094 0.004 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 2.875 124.107 121.223 0.016 0.000 2.349 2 L HA 0.541 4.882 4.340 0.002 0.000 0.275 2 L C 0.805 177.692 176.870 0.028 0.000 1.115 2 L CA 0.270 55.132 54.840 0.036 0.000 0.820 2 L CB 1.705 43.806 42.059 0.070 0.000 1.135 2 L HN 0.847 nan 8.230 nan 0.000 0.445 3 S N 2.594 118.309 115.700 0.025 0.000 2.565 3 S HA 0.290 4.761 4.470 0.002 0.000 0.274 3 S C 1.053 175.661 174.600 0.014 0.000 1.309 3 S CA -0.027 58.183 58.200 0.016 0.000 1.043 3 S CB 1.670 64.876 63.200 0.011 0.000 0.939 3 S HN 0.755 nan 8.310 nan 0.000 0.504 4 A N 4.376 127.201 122.820 0.008 0.000 2.070 4 A HA 0.131 4.452 4.320 0.002 0.000 0.220 4 A C 2.231 179.814 177.584 -0.001 0.000 1.159 4 A CA 1.590 53.628 52.037 0.002 0.000 0.656 4 A CB -1.089 17.911 19.000 -0.000 0.000 0.800 4 A HN 1.162 nan 8.150 nan 0.000 0.453 5 A N -0.083 122.737 122.820 0.000 0.000 2.019 5 A HA -0.154 4.167 4.320 0.002 0.000 0.219 5 A C 1.644 179.225 177.584 -0.003 0.000 1.164 5 A CA 1.646 53.682 52.037 -0.002 0.000 0.644 5 A CB -0.325 18.674 19.000 -0.002 0.000 0.805 5 A HN 0.502 nan 8.150 nan 0.000 0.449 6 D N -0.414 119.986 120.400 0.001 0.000 2.249 6 D HA -0.035 4.607 4.640 0.002 0.000 0.205 6 D C 1.683 177.973 176.300 -0.017 0.000 0.962 6 D CA 0.683 54.684 54.000 0.001 0.000 0.860 6 D CB -0.166 40.647 40.800 0.023 0.000 0.955 6 D HN 0.463 nan 8.370 nan 0.000 0.505 7 K N 0.788 121.175 120.400 -0.022 0.000 2.074 7 K HA -0.142 4.179 4.320 0.002 0.000 0.209 7 K C 2.204 178.776 176.600 -0.047 0.000 1.048 7 K CA 1.149 57.410 56.287 -0.044 0.000 0.926 7 K CB -0.143 32.337 32.500 -0.032 0.000 0.713 7 K HN -0.066 nan 8.250 nan 0.000 0.444 8 S N 0.814 116.498 115.700 -0.027 0.000 2.368 8 S HA -0.121 4.350 4.470 0.002 0.000 0.224 8 S C 1.560 176.151 174.600 -0.016 0.000 1.029 8 S CA 1.387 59.576 58.200 -0.019 0.000 0.988 8 S CB -0.247 62.946 63.200 -0.012 0.000 0.838 8 S HN 0.326 nan 8.310 nan 0.000 0.462 9 N N 0.960 119.650 118.700 -0.017 0.000 2.084 9 N HA -0.094 4.648 4.740 0.002 0.000 0.190 9 N C 1.695 177.199 175.510 -0.010 0.000 1.030 9 N CA 1.587 54.631 53.050 -0.011 0.000 0.849 9 N CB -0.255 38.223 38.487 -0.015 0.000 1.012 9 N HN 0.308 nan 8.380 nan 0.000 0.423 10 I N 1.800 122.339 120.570 -0.053 0.000 2.118 10 I HA -0.279 3.893 4.170 0.002 0.000 0.241 10 I C 2.253 178.330 176.117 -0.068 0.000 1.070 10 I CA 1.597 62.817 61.300 -0.134 0.000 1.327 10 I CB -1.456 36.340 38.000 -0.340 0.000 1.034 10 I HN 0.272 nan 8.210 nan 0.000 0.405 11 Q N 0.279 120.044 119.800 -0.058 0.000 2.119 11 Q HA -0.085 4.256 4.340 0.002 0.000 0.201 11 Q C 2.409 178.440 176.000 0.050 0.000 0.972 11 Q CA 1.590 57.394 55.803 0.001 0.000 0.847 11 Q CB -0.198 28.528 28.738 -0.020 0.000 0.903 11 Q HN 0.570 nan 8.270 nan 0.000 0.433 12 A N 1.322 124.162 122.820 0.033 0.000 1.877 12 A HA -0.131 4.190 4.320 0.002 0.000 0.216 12 A C 2.302 179.924 177.584 0.064 0.000 1.186 12 A CA 1.698 53.758 52.037 0.039 0.000 0.620 12 A CB -0.803 18.212 19.000 0.025 0.000 0.822 12 A HN 0.388 nan 8.150 nan 0.000 0.443 13 A N -1.697 121.179 122.820 0.093 0.000 1.855 13 A HA -0.157 4.165 4.320 0.002 0.000 0.215 13 A C 2.162 179.837 177.584 0.152 0.000 1.191 13 A CA 1.290 53.408 52.037 0.135 0.000 0.613 13 A CB -0.948 18.162 19.000 0.182 0.000 0.829 13 A HN 0.817 nan 8.150 nan 0.000 0.442 14 W N 0.920 122.221 121.300 0.002 0.000 2.374 14 W HA -0.124 4.537 4.660 0.001 0.000 0.288 14 W C 2.014 178.536 176.519 0.004 0.000 1.218 14 W CA 1.374 58.721 57.345 0.003 0.000 1.245 14 W CB -0.310 29.111 29.460 -0.065 0.000 1.126 14 W HN 0.398 nan 8.180 nan 0.000 0.545 15 G N 0.774 109.609 108.800 0.058 0.000 2.432 15 G HA2 -0.265 3.696 3.960 0.002 0.000 0.219 15 G HA3 -0.265 3.696 3.960 0.002 0.000 0.219 15 G C 1.562 176.415 174.900 -0.078 0.000 1.135 15 G CA 0.608 45.700 45.100 -0.012 0.000 0.767 15 G HN 0.064 nan 8.290 nan 0.000 0.550 16 K N 0.426 120.788 120.400 -0.063 0.000 2.217 16 K HA 0.062 4.383 4.320 0.002 0.000 0.202 16 K C 2.536 179.069 176.600 -0.113 0.000 1.051 16 K CA 0.324 56.581 56.287 -0.051 0.000 0.952 16 K CB -0.465 32.041 32.500 0.010 0.000 0.736 16 K HN 0.307 nan 8.250 nan 0.000 0.453 17 V N 0.592 120.341 119.914 -0.274 0.000 2.214 17 V HA -0.212 3.909 4.120 0.002 0.000 0.245 17 V C 1.948 177.806 176.094 -0.393 0.000 1.047 17 V CA 2.193 64.215 62.300 -0.464 0.000 0.998 17 V CB -1.279 29.965 31.823 -0.966 0.000 0.633 17 V HN 0.582 nan 8.190 nan 0.000 0.446 18 G N -0.030 108.546 108.800 -0.372 0.000 2.574 18 G HA2 -0.316 3.645 3.960 0.002 0.000 0.301 18 G HA3 -0.316 3.645 3.960 0.002 0.000 0.301 18 G C 1.014 175.755 174.900 -0.265 0.000 1.166 18 G CA 0.459 45.414 45.100 -0.241 0.000 0.971 18 G HN 1.257 nan 8.290 nan 0.000 0.542 19 G N -0.873 107.749 108.800 -0.295 0.000 2.848 19 G HA2 0.295 4.256 3.960 0.002 0.000 0.208 19 G HA3 0.295 4.256 3.960 0.002 0.000 0.208 19 G C 1.052 175.633 174.900 -0.531 0.000 1.152 19 G CA 1.331 46.213 45.100 -0.363 0.000 0.789 19 G HN 0.750 nan 8.290 nan 0.000 0.531 20 H N -0.232 118.561 119.070 -0.461 0.000 2.622 20 H HA 0.288 4.846 4.556 0.002 0.000 0.269 20 H C 2.568 177.432 175.328 -0.774 0.000 0.977 20 H CA 0.391 56.008 56.048 -0.719 0.000 1.179 20 H CB 0.405 29.436 29.762 -1.219 0.000 1.458 20 H HN 0.342 nan 8.280 nan 0.000 0.531 21 A N 1.534 124.080 122.820 -0.455 0.000 1.915 21 A HA -0.268 4.054 4.320 0.002 0.000 0.220 21 A C 2.611 180.133 177.584 -0.104 0.000 1.198 21 A CA 2.266 54.130 52.037 -0.288 0.000 0.647 21 A CB -0.761 18.151 19.000 -0.146 0.000 0.825 21 A HN 0.420 nan 8.150 nan 0.000 0.456 22 A N -1.006 121.762 122.820 -0.087 0.000 1.968 22 A HA -0.065 4.256 4.320 0.002 0.000 0.217 22 A C 1.729 179.324 177.584 0.018 0.000 1.169 22 A CA 1.727 53.756 52.037 -0.013 0.000 0.638 22 A CB -0.424 18.563 19.000 -0.021 0.000 0.812 22 A HN 0.461 nan 8.150 nan 0.000 0.446 23 D N -1.389 119.011 120.400 0.000 0.000 2.183 23 D HA -0.074 4.567 4.640 0.002 0.000 0.203 23 D C 1.507 177.939 176.300 0.220 0.000 0.969 23 D CA 1.036 55.093 54.000 0.096 0.000 0.842 23 D CB -0.242 40.631 40.800 0.121 0.000 0.957 23 D HN 0.501 nan 8.370 nan 0.000 0.484 24 Y N 0.941 121.186 120.300 -0.092 0.000 2.243 24 Y HA 0.115 4.667 4.550 0.002 0.000 0.293 24 Y C 2.568 178.465 175.900 -0.005 0.000 1.124 24 Y CA 0.603 58.639 58.100 -0.107 0.000 1.159 24 Y CB -1.130 37.220 38.460 -0.183 0.000 1.008 24 Y HN -0.056 nan 8.280 nan 0.000 0.527 25 G N 0.049 108.963 108.800 0.189 0.000 2.459 25 G HA2 -0.269 3.692 3.960 0.002 0.000 0.217 25 G HA3 -0.269 3.692 3.960 0.002 0.000 0.217 25 G C 2.004 176.965 174.900 0.102 0.000 1.183 25 G CA 1.588 46.774 45.100 0.142 0.000 0.776 25 G HN 0.446 nan 8.290 nan 0.000 0.552 26 A N 0.789 123.670 122.820 0.102 0.000 1.883 26 A HA -0.127 4.195 4.320 0.002 0.000 0.217 26 A C 2.193 179.835 177.584 0.097 0.000 1.186 26 A CA 2.240 54.336 52.037 0.099 0.000 0.624 26 A CB -0.602 18.448 19.000 0.084 0.000 0.822 26 A HN 0.545 nan 8.150 nan 0.000 0.444 27 E N -0.180 120.084 120.200 0.106 0.000 2.058 27 E HA -0.142 4.209 4.350 0.002 0.000 0.194 27 E C 2.111 178.732 176.600 0.036 0.000 0.997 27 E CA 1.263 57.717 56.400 0.090 0.000 0.801 27 E CB -0.312 29.444 29.700 0.094 0.000 0.746 27 E HN 0.531 nan 8.360 nan 0.000 0.450 28 A N 1.077 123.913 122.820 0.027 0.000 1.877 28 A HA -0.146 4.175 4.320 0.002 0.000 0.216 28 A C 2.251 179.784 177.584 -0.085 0.000 1.186 28 A CA 1.262 53.291 52.037 -0.012 0.000 0.620 28 A CB -0.753 18.265 19.000 0.030 0.000 0.822 28 A HN 0.340 nan 8.150 nan 0.000 0.443 29 L N -0.793 120.364 121.223 -0.110 0.000 2.013 29 L HA -0.260 4.082 4.340 0.002 0.000 0.212 29 L C 2.731 179.363 176.870 -0.397 0.000 1.073 29 L CA 2.070 56.707 54.840 -0.338 0.000 0.753 29 L CB -0.501 41.464 42.059 -0.157 0.000 0.890 29 L HN 0.604 nan 8.230 nan 0.000 0.432 30 E N 0.208 120.387 120.200 -0.035 0.000 2.051 30 E HA -0.242 4.109 4.350 0.002 0.000 0.192 30 E C 2.361 178.980 176.600 0.032 0.000 0.991 30 E CA 1.160 57.627 56.400 0.113 0.000 0.799 30 E CB 0.073 29.874 29.700 0.169 0.000 0.748 30 E HN 0.366 nan 8.360 nan 0.000 0.449 31 R N 0.039 120.524 120.500 -0.026 0.000 2.105 31 R HA -0.167 4.174 4.340 0.002 0.000 0.239 31 R C 2.539 178.804 176.300 -0.059 0.000 1.135 31 R CA 1.747 57.815 56.100 -0.053 0.000 0.967 31 R CB -0.383 29.877 30.300 -0.066 0.000 0.861 31 R HN 0.358 nan 8.270 nan 0.000 0.442 32 M N 0.141 119.688 119.600 -0.089 0.000 2.067 32 M HA -0.178 4.303 4.480 0.002 0.000 0.260 32 M C 1.525 177.848 176.300 0.038 0.000 1.069 32 M CA 1.846 57.140 55.300 -0.010 0.000 1.117 32 M CB -0.090 32.389 32.600 -0.202 0.000 1.334 32 M HN 0.001 nan 8.290 nan 0.000 0.407 33 F N 0.763 120.763 119.950 0.083 0.000 2.161 33 F HA -0.202 4.326 4.527 0.002 0.000 0.300 33 F C 2.146 177.967 175.800 0.035 0.000 1.089 33 F CA 1.307 59.346 58.000 0.065 0.000 1.282 33 F CB -1.161 37.853 39.000 0.024 0.000 1.010 33 F HN 0.176 nan 8.300 nan 0.000 0.485 34 L N -1.321 119.996 121.223 0.158 0.000 2.072 34 L HA -0.151 4.191 4.340 0.002 0.000 0.205 34 L C 2.411 179.237 176.870 -0.074 0.000 1.079 34 L CA 1.229 56.094 54.840 0.042 0.000 0.752 34 L CB -0.725 41.339 42.059 0.009 0.000 0.906 34 L HN 0.015 nan 8.230 nan 0.000 0.436 35 S N -0.732 114.829 115.700 -0.232 0.000 2.414 35 S HA 0.023 4.494 4.470 0.002 0.000 0.227 35 S C 0.221 174.422 174.600 -0.664 0.000 1.022 35 S CA 0.829 58.674 58.200 -0.592 0.000 0.958 35 S CB 0.022 62.589 63.200 -1.056 0.000 0.797 35 S HN 0.175 nan 8.310 nan 0.000 0.493 36 F N 0.588 120.591 119.950 0.089 0.000 2.686 36 F HA 0.411 4.939 4.527 0.002 0.000 0.365 36 F C -2.395 173.488 175.800 0.138 0.000 1.196 36 F CA -2.628 55.430 58.000 0.096 0.000 1.198 36 F CB 0.994 40.044 39.000 0.083 0.000 1.454 36 F HN -0.082 nan 8.300 nan 0.000 0.539 37 P HA -0.168 nan 4.420 nan 0.000 0.218 37 P C 1.867 179.298 177.300 0.219 0.000 1.148 37 P CA 1.768 64.989 63.100 0.202 0.000 0.822 37 P CB -0.069 31.707 31.700 0.126 0.000 0.784 38 T N -3.224 111.460 114.554 0.218 0.000 2.822 38 T HA -0.205 4.146 4.350 0.002 0.000 0.270 38 T C 1.655 176.523 174.700 0.281 0.000 1.064 38 T CA 2.070 64.289 62.100 0.197 0.000 1.131 38 T CB -1.878 67.092 68.868 0.171 0.000 0.858 38 T HN 0.258 nan 8.240 nan 0.000 0.483 39 T N -0.508 114.266 114.554 0.368 0.000 3.035 39 T HA 0.107 4.458 4.350 0.002 0.000 0.268 39 T C 1.776 176.856 174.700 0.634 0.000 1.109 39 T CA 0.625 63.029 62.100 0.508 0.000 1.119 39 T CB -0.355 68.759 68.868 0.410 0.000 0.900 39 T HN 0.466 nan 8.240 nan 0.000 0.503 40 K N 1.430 122.082 120.400 0.421 0.000 2.148 40 K HA -0.049 4.272 4.320 0.002 0.000 0.204 40 K C 2.699 179.405 176.600 0.177 0.000 1.050 40 K CA 1.626 58.031 56.287 0.196 0.000 0.942 40 K CB -0.465 32.056 32.500 0.035 0.000 0.724 40 K HN 0.622 nan 8.250 nan 0.000 0.446 41 T N -1.600 113.034 114.554 0.134 0.000 2.977 41 T HA -0.152 4.200 4.350 0.002 0.000 0.271 41 T C 1.548 176.176 174.700 -0.119 0.000 1.105 41 T CA 0.846 62.935 62.100 -0.019 0.000 1.116 41 T CB -0.369 68.443 68.868 -0.094 0.000 0.878 41 T HN 0.175 nan 8.240 nan 0.000 0.509 42 Y N 0.276 120.556 120.300 -0.033 0.000 2.571 42 Y HA 0.291 4.842 4.550 0.002 0.000 0.294 42 Y C 0.575 176.145 175.900 -0.550 0.000 1.141 42 Y CA 0.090 58.013 58.100 -0.294 0.000 1.308 42 Y CB -0.100 38.117 38.460 -0.405 0.000 1.002 42 Y HN 0.290 nan 8.280 nan 0.000 0.551 43 F N 0.102 120.003 119.950 -0.082 0.000 2.679 43 F HA 0.325 4.853 4.527 0.002 0.000 0.354 43 F C -1.883 173.755 175.800 -0.268 0.000 1.423 43 F CA -2.025 55.724 58.000 -0.418 0.000 1.141 43 F CB 0.712 39.225 39.000 -0.810 0.000 1.168 43 F HN -0.122 nan 8.300 nan 0.000 0.530 44 P HA -0.097 nan 4.420 nan 0.000 0.236 44 P C 0.736 178.129 177.300 0.154 0.000 1.177 44 P CA 1.217 64.373 63.100 0.094 0.000 0.773 44 P CB -0.314 31.431 31.700 0.075 0.000 0.878 45 H N -4.007 115.142 119.070 0.131 0.000 2.539 45 H HA 0.279 4.836 4.556 0.002 0.000 0.267 45 H C 0.042 175.582 175.328 0.354 0.000 0.982 45 H CA -0.563 55.602 56.048 0.195 0.000 1.146 45 H CB -0.548 29.322 29.762 0.180 0.000 1.382 45 H HN -0.077 nan 8.280 nan 0.000 0.577 46 F N 1.838 121.610 119.950 -0.296 0.000 2.422 46 F HA 0.224 4.752 4.527 0.002 0.000 0.333 46 F C 0.080 175.787 175.800 -0.154 0.000 1.095 46 F CA -2.051 55.803 58.000 -0.243 0.000 1.038 46 F CB 1.426 40.236 39.000 -0.316 0.000 1.156 46 F HN 0.130 nan 8.300 nan 0.000 0.483 47 D N 2.791 123.176 120.400 -0.026 0.000 2.277 47 D HA 0.283 4.924 4.640 0.002 0.000 0.249 47 D C 0.001 176.268 176.300 -0.055 0.000 1.134 47 D CA 0.117 54.092 54.000 -0.042 0.000 0.863 47 D CB 0.633 41.397 40.800 -0.061 0.000 1.143 47 D HN 0.500 nan 8.370 nan 0.000 0.458 48 L N 2.810 123.993 121.223 -0.067 0.000 2.910 48 L HA 0.182 4.523 4.340 0.002 0.000 0.252 48 L C 0.732 177.587 176.870 -0.024 0.000 1.195 48 L CA -0.403 54.371 54.840 -0.110 0.000 1.003 48 L CB -0.187 41.675 42.059 -0.327 0.000 1.328 48 L HN 0.361 nan 8.230 nan 0.000 0.540 49 S N -2.191 113.506 115.700 -0.005 0.000 2.614 49 S HA 0.128 4.599 4.470 0.002 0.000 0.265 49 S C 0.018 174.661 174.600 0.073 0.000 1.303 49 S CA -0.478 57.746 58.200 0.039 0.000 1.000 49 S CB 0.749 63.964 63.200 0.025 0.000 0.935 49 S HN 0.293 nan 8.310 nan 0.000 0.551 50 H N 0.153 119.234 119.070 0.019 0.000 2.964 50 H HA 0.402 4.960 4.556 0.002 0.000 0.328 50 H C 1.576 176.914 175.328 0.015 0.000 1.030 50 H CA 1.606 57.669 56.048 0.025 0.000 1.445 50 H CB -0.101 29.674 29.762 0.022 0.000 1.449 50 H HN 1.157 nan 8.280 nan 0.000 0.581 51 G N 2.937 111.411 108.800 -0.542 0.000 2.199 51 G HA2 -0.321 3.640 3.960 0.002 0.000 0.254 51 G HA3 -0.321 3.640 3.960 0.002 0.000 0.254 51 G C 0.510 175.307 174.900 -0.172 0.000 0.982 51 G CA 0.406 45.285 45.100 -0.369 0.000 0.632 51 G HN 0.960 nan 8.290 nan 0.000 0.529 52 S N 0.657 116.284 115.700 -0.121 0.000 2.546 52 S HA 0.507 4.978 4.470 0.002 0.000 0.290 52 S C 1.836 176.369 174.600 -0.112 0.000 1.290 52 S CA 0.727 58.865 58.200 -0.102 0.000 1.069 52 S CB 1.083 64.227 63.200 -0.094 0.000 0.846 52 S HN 1.730 nan 8.310 nan 0.000 0.495 53 A N 4.426 127.176 122.820 -0.116 0.000 2.067 53 A HA -0.056 4.265 4.320 0.002 0.000 0.219 53 A C 2.158 179.655 177.584 -0.145 0.000 1.158 53 A CA 1.328 53.303 52.037 -0.104 0.000 0.661 53 A CB -0.512 18.437 19.000 -0.084 0.000 0.801 53 A HN 0.957 nan 8.150 nan 0.000 0.452 54 Q N -0.609 119.029 119.800 -0.270 0.000 2.046 54 Q HA -0.113 4.228 4.340 0.002 0.000 0.200 54 Q C 2.110 177.917 176.000 -0.322 0.000 0.975 54 Q CA 1.717 57.194 55.803 -0.542 0.000 0.836 54 Q CB -0.271 27.796 28.738 -1.119 0.000 0.896 54 Q HN 0.499 nan 8.270 nan 0.000 0.428 55 V N 1.037 120.881 119.914 -0.116 0.000 2.358 55 V HA -0.271 3.850 4.120 0.002 0.000 0.246 55 V C 2.211 178.379 176.094 0.123 0.000 1.047 55 V CA 1.846 64.231 62.300 0.143 0.000 1.035 55 V CB -0.491 31.430 31.823 0.163 0.000 0.658 55 V HN 0.301 nan 8.190 nan 0.000 0.452 56 K N 0.408 120.828 120.400 0.033 0.000 1.987 56 K HA -0.190 4.131 4.320 0.002 0.000 0.216 56 K C 2.192 178.824 176.600 0.053 0.000 1.051 56 K CA 2.008 58.312 56.287 0.029 0.000 0.942 56 K CB -0.852 31.639 32.500 -0.015 0.000 0.722 56 K HN 0.460 nan 8.250 nan 0.000 0.444 57 G N -0.660 108.164 108.800 0.041 0.000 2.440 57 G HA2 -0.314 3.647 3.960 0.002 0.000 0.218 57 G HA3 -0.314 3.647 3.960 0.002 0.000 0.218 57 G C 1.374 176.364 174.900 0.150 0.000 1.154 57 G CA 1.495 46.636 45.100 0.068 0.000 0.767 57 G HN 0.488 nan 8.290 nan 0.000 0.552 58 H N 0.541 119.691 119.070 0.133 0.000 2.395 58 H HA 0.068 4.625 4.556 0.002 0.000 0.299 58 H C 2.700 178.139 175.328 0.185 0.000 1.070 58 H CA 1.633 57.827 56.048 0.244 0.000 1.356 58 H CB -0.476 29.562 29.762 0.460 0.000 1.401 58 H HN 0.226 nan 8.280 nan 0.000 0.524 59 G N -0.129 108.754 108.800 0.138 0.000 2.450 59 G HA2 -0.272 3.690 3.960 0.002 0.000 0.220 59 G HA3 -0.272 3.690 3.960 0.002 0.000 0.220 59 G C 1.863 176.788 174.900 0.043 0.000 1.130 59 G CA 0.842 45.984 45.100 0.071 0.000 0.760 59 G HN 0.582 nan 8.290 nan 0.000 0.557 60 A N 0.944 123.790 122.820 0.044 0.000 1.873 60 A HA 0.028 4.349 4.320 0.002 0.000 0.215 60 A C 2.313 179.918 177.584 0.035 0.000 1.186 60 A CA 1.900 53.962 52.037 0.041 0.000 0.616 60 A CB -0.329 18.692 19.000 0.036 0.000 0.823 60 A HN 0.381 nan 8.150 nan 0.000 0.442 61 K N -0.329 120.070 120.400 -0.000 0.000 2.026 61 K HA -0.089 4.232 4.320 0.002 0.000 0.208 61 K C 1.886 178.473 176.600 -0.021 0.000 1.048 61 K CA 1.482 57.763 56.287 -0.009 0.000 0.929 61 K CB -0.503 31.986 32.500 -0.018 0.000 0.713 61 K HN 0.285 nan 8.250 nan 0.000 0.439 62 V N 1.660 121.514 119.914 -0.099 0.000 2.255 62 V HA -0.315 3.806 4.120 0.002 0.000 0.247 62 V C 2.439 178.580 176.094 0.078 0.000 1.051 62 V CA 2.175 64.457 62.300 -0.029 0.000 1.018 62 V CB -0.875 30.919 31.823 -0.048 0.000 0.641 62 V HN 0.412 nan 8.190 nan 0.000 0.445 63 A N 0.543 123.448 122.820 0.142 0.000 1.883 63 A HA -0.274 4.047 4.320 0.002 0.000 0.217 63 A C 2.045 179.818 177.584 0.316 0.000 1.186 63 A CA 2.299 54.521 52.037 0.309 0.000 0.624 63 A CB -0.802 18.349 19.000 0.251 0.000 0.822 63 A HN 0.617 nan 8.150 nan 0.000 0.444 64 N N 0.393 119.204 118.700 0.184 0.000 2.166 64 N HA -0.095 4.647 4.740 0.002 0.000 0.186 64 N C 1.792 177.377 175.510 0.125 0.000 1.019 64 N CA 1.546 54.689 53.050 0.156 0.000 0.856 64 N CB -0.609 37.938 38.487 0.099 0.000 0.993 64 N HN 0.501 nan 8.380 nan 0.000 0.426 65 A N 0.989 123.860 122.820 0.087 0.000 1.969 65 A HA 0.003 4.324 4.320 0.002 0.000 0.218 65 A C 2.353 179.951 177.584 0.024 0.000 1.169 65 A CA 0.707 52.774 52.037 0.050 0.000 0.635 65 A CB -0.570 18.451 19.000 0.035 0.000 0.810 65 A HN 0.191 nan 8.150 nan 0.000 0.445 66 L N -0.855 120.372 121.223 0.006 0.000 2.056 66 L HA -0.147 4.194 4.340 0.002 0.000 0.207 66 L C 2.787 179.527 176.870 -0.216 0.000 1.078 66 L CA 1.698 56.455 54.840 -0.139 0.000 0.749 66 L CB -0.882 40.978 42.059 -0.332 0.000 0.901 66 L HN 0.331 nan 8.230 nan 0.000 0.433 67 T N -0.524 114.052 114.554 0.036 0.000 2.684 67 T HA -0.262 4.089 4.350 0.002 0.000 0.267 67 T C 1.947 176.718 174.700 0.119 0.000 1.036 67 T CA 1.467 63.699 62.100 0.220 0.000 1.148 67 T CB -0.137 69.000 68.868 0.449 0.000 0.863 67 T HN 0.228 nan 8.240 nan 0.000 0.436 68 K N 0.884 121.358 120.400 0.122 0.000 2.097 68 K HA -0.054 4.267 4.320 0.002 0.000 0.206 68 K C 2.496 179.216 176.600 0.199 0.000 1.049 68 K CA 1.253 57.636 56.287 0.159 0.000 0.933 68 K CB -0.303 32.252 32.500 0.091 0.000 0.717 68 K HN 0.303 nan 8.250 nan 0.000 0.442 69 A N 0.687 123.572 122.820 0.107 0.000 1.902 69 A HA -0.102 4.220 4.320 0.002 0.000 0.217 69 A C 2.197 179.873 177.584 0.153 0.000 1.181 69 A CA 1.455 53.579 52.037 0.146 0.000 0.623 69 A CB -0.549 18.531 19.000 0.133 0.000 0.818 69 A HN 0.169 nan 8.150 nan 0.000 0.443 70 V N -0.255 119.656 119.914 -0.005 0.000 2.594 70 V HA -0.161 3.960 4.120 0.002 0.000 0.253 70 V C 2.482 178.538 176.094 -0.062 0.000 1.069 70 V CA 1.839 64.033 62.300 -0.178 0.000 1.082 70 V CB -0.951 30.662 31.823 -0.350 0.000 0.680 70 V HN 0.635 nan 8.190 nan 0.000 0.469 71 G N -1.929 106.876 108.800 0.009 0.000 2.985 71 G HA2 -0.039 3.923 3.960 0.002 0.000 0.209 71 G HA3 -0.039 3.923 3.960 0.002 0.000 0.209 71 G C 0.444 175.161 174.900 -0.306 0.000 1.165 71 G CA -0.017 45.026 45.100 -0.095 0.000 0.776 71 G HN 0.658 nan 8.290 nan 0.000 0.541 72 H N -0.448 118.628 119.070 0.009 0.000 2.674 72 H HA 0.323 4.880 4.556 0.002 0.000 0.235 72 H C 1.344 176.686 175.328 0.022 0.000 1.330 72 H CA -0.452 55.605 56.048 0.014 0.000 1.052 72 H CB 0.487 30.259 29.762 0.015 0.000 1.954 72 H HN 0.088 nan 8.280 nan 0.000 0.566 73 L N -0.192 121.074 121.223 0.073 0.000 2.376 73 L HA -0.072 4.269 4.340 0.002 0.000 0.219 73 L C 1.135 178.039 176.870 0.057 0.000 1.133 73 L CA 0.828 55.712 54.840 0.073 0.000 0.816 73 L CB 0.130 42.207 42.059 0.030 0.000 0.933 73 L HN 0.411 nan 8.230 nan 0.000 0.449 74 D N -0.403 120.024 120.400 0.044 0.000 2.234 74 D HA -0.104 4.537 4.640 0.002 0.000 0.205 74 D C 0.433 176.759 176.300 0.043 0.000 0.962 74 D CA 1.093 55.114 54.000 0.034 0.000 0.855 74 D CB 0.152 40.966 40.800 0.022 0.000 0.951 74 D HN 0.207 nan 8.370 nan 0.000 0.500 75 D N -0.308 120.133 120.400 0.068 0.000 2.735 75 D HA 0.165 4.806 4.640 0.002 0.000 0.291 75 D C 1.127 177.457 176.300 0.051 0.000 1.205 75 D CA -0.156 53.878 54.000 0.056 0.000 0.777 75 D CB 0.079 40.917 40.800 0.063 0.000 1.234 75 D HN -0.138 nan 8.370 nan 0.000 0.520 76 L N 0.930 122.175 121.223 0.036 0.000 2.093 76 L HA 0.048 4.389 4.340 0.002 0.000 0.208 76 L C -0.620 176.234 176.870 -0.027 0.000 1.085 76 L CA 0.993 55.839 54.840 0.011 0.000 0.755 76 L CB -1.070 40.989 42.059 -0.001 0.000 0.904 76 L HN 0.256 nan 8.230 nan 0.000 0.435 77 P HA -0.164 nan 4.420 nan 0.000 0.216 77 P C 1.538 178.818 177.300 -0.034 0.000 1.153 77 P CA 1.805 64.882 63.100 -0.038 0.000 0.858 77 P CB -0.137 31.546 31.700 -0.028 0.000 0.789 78 G N -0.302 108.484 108.800 -0.024 0.000 2.395 78 G HA2 -0.141 3.820 3.960 0.002 0.000 0.214 78 G HA3 -0.141 3.820 3.960 0.002 0.000 0.214 78 G C 1.652 176.513 174.900 -0.064 0.000 1.177 78 G CA 0.770 45.852 45.100 -0.030 0.000 0.794 78 G HN 0.301 nan 8.290 nan 0.000 0.532 79 A N 0.450 123.218 122.820 -0.086 0.000 1.933 79 A HA 0.154 4.476 4.320 0.002 0.000 0.218 79 A C 2.040 179.557 177.584 -0.110 0.000 1.175 79 A CA 0.975 52.909 52.037 -0.172 0.000 0.628 79 A CB -0.278 18.619 19.000 -0.171 0.000 0.814 79 A HN 0.353 nan 8.150 nan 0.000 0.444 80 L N -0.636 120.545 121.223 -0.070 0.000 2.791 80 L HA 0.144 4.485 4.340 0.002 0.000 0.239 80 L C 2.054 178.902 176.870 -0.036 0.000 1.203 80 L CA 0.302 55.109 54.840 -0.054 0.000 1.002 80 L CB 0.024 42.040 42.059 -0.072 0.000 1.295 80 L HN 0.381 nan 8.230 nan 0.000 0.504 81 S N 1.159 116.838 115.700 -0.035 0.000 2.369 81 S HA -0.281 4.191 4.470 0.002 0.000 0.225 81 S C 1.810 176.412 174.600 0.003 0.000 1.043 81 S CA 2.213 60.402 58.200 -0.019 0.000 1.074 81 S CB 0.077 63.264 63.200 -0.021 0.000 0.962 81 S HN 0.579 nan 8.310 nan 0.000 0.433 82 E N -0.041 120.165 120.200 0.010 0.000 2.208 82 E HA 0.046 4.397 4.350 0.002 0.000 0.193 82 E C 2.105 178.745 176.600 0.067 0.000 0.988 82 E CA 0.730 57.150 56.400 0.032 0.000 0.828 82 E CB -0.080 29.636 29.700 0.027 0.000 0.763 82 E HN 0.493 nan 8.360 nan 0.000 0.478 83 L N 0.287 121.556 121.223 0.077 0.000 2.109 83 L HA -0.124 4.218 4.340 0.002 0.000 0.207 83 L C 2.375 179.356 176.870 0.185 0.000 1.086 83 L CA 0.606 55.548 54.840 0.169 0.000 0.760 83 L CB -0.259 41.875 42.059 0.124 0.000 0.910 83 L HN 0.093 nan 8.230 nan 0.000 0.437 84 S N 0.027 115.758 115.700 0.052 0.000 2.372 84 S HA -0.297 4.174 4.470 0.002 0.000 0.227 84 S C 1.584 176.197 174.600 0.022 0.000 1.044 84 S CA 2.116 60.308 58.200 -0.013 0.000 1.050 84 S CB -0.387 62.782 63.200 -0.051 0.000 0.901 84 S HN 0.496 nan 8.310 nan 0.000 0.447 85 D N 0.597 121.052 120.400 0.091 0.000 2.149 85 D HA -0.043 4.598 4.640 0.002 0.000 0.201 85 D C 1.906 178.306 176.300 0.166 0.000 0.972 85 D CA 0.551 54.675 54.000 0.206 0.000 0.835 85 D CB -0.199 40.688 40.800 0.146 0.000 0.966 85 D HN 0.234 nan 8.370 nan 0.000 0.476 86 L N -0.214 121.074 121.223 0.108 0.000 1.994 86 L HA -0.128 4.213 4.340 0.002 0.000 0.208 86 L C 1.903 178.768 176.870 -0.007 0.000 1.071 86 L CA 1.977 56.842 54.840 0.042 0.000 0.745 86 L CB -0.710 41.357 42.059 0.013 0.000 0.892 86 L HN 0.120 nan 8.230 nan 0.000 0.431 87 H N -0.744 118.344 119.070 0.031 0.000 2.363 87 H HA 0.102 4.659 4.556 0.002 0.000 0.301 87 H C 2.092 177.408 175.328 -0.021 0.000 1.074 87 H CA 1.518 57.596 56.048 0.050 0.000 1.354 87 H CB -0.246 29.617 29.762 0.169 0.000 1.397 87 H HN 0.509 nan 8.280 nan 0.000 0.516 88 A N -0.214 122.552 122.820 -0.090 0.000 2.021 88 A HA -0.058 4.263 4.320 0.002 0.000 0.216 88 A C 1.511 178.881 177.584 -0.356 0.000 1.163 88 A CA 1.001 52.755 52.037 -0.472 0.000 0.676 88 A CB -0.032 18.396 19.000 -0.954 0.000 0.818 88 A HN 0.412 nan 8.150 nan 0.000 0.453 89 H N -1.020 118.041 119.070 -0.014 0.000 2.393 89 H HA 0.105 4.663 4.556 0.002 0.000 0.307 89 H C 1.936 177.284 175.328 0.033 0.000 1.038 89 H CA 1.395 57.459 56.048 0.026 0.000 1.351 89 H CB -0.133 29.633 29.762 0.006 0.000 1.464 89 H HN 0.506 nan 8.280 nan 0.000 0.575 90 K N 1.096 121.580 120.400 0.140 0.000 2.044 90 K HA 0.013 4.334 4.320 0.002 0.000 0.204 90 K C 1.984 178.606 176.600 0.036 0.000 1.049 90 K CA 0.703 57.028 56.287 0.062 0.000 0.945 90 K CB 0.091 32.604 32.500 0.022 0.000 0.724 90 K HN 0.071 nan 8.250 nan 0.000 0.440 91 L N 0.117 121.355 121.223 0.026 0.000 2.307 91 L HA 0.139 4.480 4.340 0.002 0.000 0.211 91 L C 0.486 177.444 176.870 0.147 0.000 1.099 91 L CA 0.106 54.966 54.840 0.034 0.000 0.816 91 L CB -0.018 42.004 42.059 -0.061 0.000 0.952 91 L HN 0.182 nan 8.230 nan 0.000 0.455 92 R N -0.030 120.571 120.500 0.168 0.000 3.333 92 R HA -0.140 4.201 4.340 0.002 0.000 0.256 92 R C -0.543 175.976 176.300 0.365 0.000 1.010 92 R CA -0.018 56.238 56.100 0.259 0.000 0.680 92 R CB -2.016 28.396 30.300 0.187 0.000 1.102 92 R HN 0.048 nan 8.270 nan 0.000 0.440 93 V N 1.077 121.203 119.914 0.353 0.000 2.485 93 V HA -0.017 4.104 4.120 0.002 0.000 0.287 93 V C 1.060 177.397 176.094 0.405 0.000 1.022 93 V CA -0.106 62.363 62.300 0.281 0.000 1.067 93 V CB 0.918 32.752 31.823 0.017 0.000 0.967 93 V HN 0.202 nan 8.190 nan 0.000 0.479 94 D N 7.437 128.040 120.400 0.339 0.000 2.450 94 D HA 0.056 4.698 4.640 0.002 0.000 0.247 94 D C -1.343 175.137 176.300 0.299 0.000 1.162 94 D CA -1.629 52.527 54.000 0.259 0.000 0.879 94 D CB 1.753 42.679 40.800 0.209 0.000 1.163 94 D HN 0.236 nan 8.370 nan 0.000 0.472 95 P HA -0.212 nan 4.420 nan 0.000 0.217 95 P C 1.533 178.992 177.300 0.265 0.000 1.151 95 P CA 1.436 64.726 63.100 0.317 0.000 0.849 95 P CB -0.049 31.738 31.700 0.146 0.000 0.787 96 V N -2.701 117.294 119.914 0.135 0.000 2.594 96 V HA -0.258 3.863 4.120 0.002 0.000 0.253 96 V C 1.684 177.785 176.094 0.012 0.000 1.069 96 V CA 2.092 64.424 62.300 0.054 0.000 1.082 96 V CB -1.968 29.862 31.823 0.012 0.000 0.680 96 V HN 0.093 nan 8.190 nan 0.000 0.469 97 N N 0.265 118.974 118.700 0.015 0.000 2.309 97 N HA -0.013 4.728 4.740 0.002 0.000 0.182 97 N C 1.567 176.959 175.510 -0.196 0.000 1.018 97 N CA 1.524 54.495 53.050 -0.131 0.000 0.876 97 N CB -0.357 37.996 38.487 -0.223 0.000 0.972 97 N HN 0.544 nan 8.380 nan 0.000 0.434 98 F N 1.690 121.591 119.950 -0.082 0.000 2.171 98 F HA -0.082 4.446 4.527 0.002 0.000 0.300 98 F C 2.140 177.893 175.800 -0.078 0.000 1.090 98 F CA 0.946 58.894 58.000 -0.087 0.000 1.293 98 F CB -0.094 38.849 39.000 -0.095 0.000 1.013 98 F HN -0.059 nan 8.300 nan 0.000 0.486 99 K N 0.301 120.753 120.400 0.087 0.000 2.097 99 K HA -0.123 4.198 4.320 0.002 0.000 0.206 99 K C 1.984 178.558 176.600 -0.043 0.000 1.049 99 K CA 1.251 57.547 56.287 0.015 0.000 0.933 99 K CB -0.469 32.018 32.500 -0.021 0.000 0.717 99 K HN 0.346 nan 8.250 nan 0.000 0.442 100 L N 0.481 121.605 121.223 -0.164 0.000 2.072 100 L HA -0.129 4.212 4.340 0.002 0.000 0.205 100 L C 2.440 179.288 176.870 -0.036 0.000 1.079 100 L CA 0.349 54.993 54.840 -0.327 0.000 0.752 100 L CB -0.440 41.242 42.059 -0.629 0.000 0.906 100 L HN 0.096 nan 8.230 nan 0.000 0.436 101 L N -0.412 120.778 121.223 -0.055 0.000 2.083 101 L HA -0.148 4.194 4.340 0.002 0.000 0.209 101 L C 2.570 179.460 176.870 0.032 0.000 1.083 101 L CA 1.687 56.511 54.840 -0.027 0.000 0.752 101 L CB -0.501 41.496 42.059 -0.104 0.000 0.899 101 L HN 0.080 nan 8.230 nan 0.000 0.433 102 S N -1.277 114.454 115.700 0.052 0.000 2.356 102 S HA -0.278 4.193 4.470 0.002 0.000 0.223 102 S C 1.947 176.629 174.600 0.137 0.000 1.032 102 S CA 1.470 59.722 58.200 0.087 0.000 1.005 102 S CB -0.642 62.608 63.200 0.083 0.000 0.867 102 S HN 0.745 nan 8.310 nan 0.000 0.449 103 H N 1.771 120.884 119.070 0.073 0.000 2.319 103 H HA -0.039 4.519 4.556 0.002 0.000 0.299 103 H C 2.137 177.531 175.328 0.110 0.000 1.092 103 H CA 1.983 58.099 56.048 0.112 0.000 1.302 103 H CB -0.510 29.337 29.762 0.141 0.000 1.373 103 H HN 0.248 nan 8.280 nan 0.000 0.497 104 S N -0.069 115.666 115.700 0.058 0.000 2.383 104 S HA -0.139 4.332 4.470 0.002 0.000 0.229 104 S C 2.333 176.892 174.600 -0.068 0.000 1.030 104 S CA 1.321 59.504 58.200 -0.027 0.000 1.002 104 S CB -0.330 62.897 63.200 0.046 0.000 0.829 104 S HN 0.352 nan 8.310 nan 0.000 0.467 105 L N 0.870 122.093 121.223 0.000 0.000 2.056 105 L HA -0.064 4.277 4.340 0.002 0.000 0.207 105 L C 2.224 179.103 176.870 0.016 0.000 1.078 105 L CA 0.978 55.850 54.840 0.052 0.000 0.749 105 L CB -0.463 41.672 42.059 0.127 0.000 0.901 105 L HN 0.295 nan 8.230 nan 0.000 0.433 106 L N -1.328 119.886 121.223 -0.014 0.000 2.056 106 L HA -0.185 4.156 4.340 0.002 0.000 0.207 106 L C 2.538 179.170 176.870 -0.396 0.000 1.078 106 L CA 0.792 55.577 54.840 -0.093 0.000 0.749 106 L CB -0.622 41.478 42.059 0.068 0.000 0.901 106 L HN 0.057 nan 8.230 nan 0.000 0.433 107 V N -0.180 119.506 119.914 -0.380 0.000 2.252 107 V HA -0.351 3.770 4.120 0.002 0.000 0.249 107 V C 2.592 178.483 176.094 -0.339 0.000 1.056 107 V CA 2.580 64.649 62.300 -0.386 0.000 1.022 107 V CB -1.070 30.535 31.823 -0.364 0.000 0.641 107 V HN 0.499 nan 8.190 nan 0.000 0.445 108 T N 0.435 114.844 114.554 -0.241 0.000 2.684 108 T HA -0.172 4.179 4.350 0.002 0.000 0.267 108 T C 1.870 176.419 174.700 -0.251 0.000 1.036 108 T CA 1.800 63.784 62.100 -0.193 0.000 1.148 108 T CB -0.352 68.456 68.868 -0.100 0.000 0.863 108 T HN 0.317 nan 8.240 nan 0.000 0.436 109 L N 0.612 121.686 121.223 -0.249 0.000 2.093 109 L HA -0.019 4.323 4.340 0.002 0.000 0.208 109 L C 3.080 179.695 176.870 -0.425 0.000 1.085 109 L CA 1.037 55.746 54.840 -0.217 0.000 0.755 109 L CB -0.709 41.355 42.059 0.007 0.000 0.904 109 L HN 0.241 nan 8.230 nan 0.000 0.435 110 A N -0.575 121.722 122.820 -0.870 0.000 1.908 110 A HA -0.265 4.056 4.320 0.002 0.000 0.218 110 A C 2.564 179.895 177.584 -0.422 0.000 1.181 110 A CA 2.207 53.704 52.037 -0.901 0.000 0.627 110 A CB -0.783 17.596 19.000 -1.036 0.000 0.818 110 A HN 0.387 nan 8.150 nan 0.000 0.445 111 S N -1.413 114.048 115.700 -0.398 0.000 2.356 111 S HA -0.209 4.262 4.470 0.002 0.000 0.223 111 S C 2.025 176.380 174.600 -0.407 0.000 1.032 111 S CA 1.536 59.507 58.200 -0.382 0.000 1.005 111 S CB -0.560 62.377 63.200 -0.437 0.000 0.867 111 S HN 0.715 nan 8.310 nan 0.000 0.449 112 H N -0.112 118.752 119.070 -0.343 0.000 2.448 112 H HA 0.270 4.828 4.556 0.002 0.000 0.292 112 H C 0.403 175.635 175.328 -0.159 0.000 1.035 112 H CA 0.875 56.729 56.048 -0.324 0.000 1.349 112 H CB 0.133 29.485 29.762 -0.684 0.000 1.425 112 H HN 0.342 nan 8.280 nan 0.000 0.539 113 L N 2.489 123.702 121.223 -0.017 0.000 2.892 113 L HA 0.184 4.525 4.340 0.002 0.000 0.251 113 L C -1.610 175.296 176.870 0.060 0.000 1.339 113 L CA -1.226 53.642 54.840 0.047 0.000 0.900 113 L CB 1.336 43.458 42.059 0.106 0.000 1.246 113 L HN -0.026 nan 8.230 nan 0.000 0.524 114 P HA -0.187 nan 4.420 nan 0.000 0.218 114 P C 1.056 178.414 177.300 0.097 0.000 1.148 114 P CA 1.429 64.552 63.100 0.039 0.000 0.822 114 P CB 0.359 32.053 31.700 -0.010 0.000 0.784 115 N N 0.024 118.767 118.700 0.072 0.000 2.270 115 N HA -0.112 4.629 4.740 0.002 0.000 0.181 115 N C 1.472 177.032 175.510 0.084 0.000 1.016 115 N CA 1.279 54.369 53.050 0.068 0.000 0.870 115 N CB -0.419 38.095 38.487 0.045 0.000 0.979 115 N HN -0.037 nan 8.380 nan 0.000 0.431 116 D N -0.860 119.604 120.400 0.107 0.000 2.234 116 D HA -0.108 4.533 4.640 0.002 0.000 0.205 116 D C -0.179 176.205 176.300 0.140 0.000 0.962 116 D CA 0.403 54.468 54.000 0.108 0.000 0.855 116 D CB -0.108 40.760 40.800 0.113 0.000 0.951 116 D HN 0.258 nan 8.370 nan 0.000 0.500 117 F N 3.123 123.088 119.950 0.025 0.000 2.662 117 F HA 0.027 4.555 4.527 0.002 0.000 0.365 117 F C 0.988 176.815 175.800 0.045 0.000 1.222 117 F CA -0.311 57.704 58.000 0.025 0.000 1.315 117 F CB -0.518 38.471 39.000 -0.018 0.000 1.711 117 F HN -0.254 nan 8.300 nan 0.000 0.651 118 T N 0.424 114.945 114.554 -0.055 0.000 2.788 118 T HA 0.238 4.589 4.350 0.002 0.000 0.287 118 T C -1.501 173.142 174.700 -0.096 0.000 1.007 118 T CA -1.569 60.511 62.100 -0.033 0.000 1.005 118 T CB 1.083 69.939 68.868 -0.019 0.000 1.012 118 T HN 0.072 nan 8.240 nan 0.000 0.530 119 P HA -0.071 nan 4.420 nan 0.000 0.216 119 P C 1.666 178.920 177.300 -0.077 0.000 1.153 119 P CA 1.656 64.740 63.100 -0.028 0.000 0.858 119 P CB -0.339 31.354 31.700 -0.012 0.000 0.789 120 A N -0.854 121.927 122.820 -0.064 0.000 1.898 120 A HA -0.129 4.192 4.320 0.002 0.000 0.216 120 A C 2.340 179.879 177.584 -0.075 0.000 1.181 120 A CA 1.650 53.651 52.037 -0.061 0.000 0.620 120 A CB -1.607 17.369 19.000 -0.039 0.000 0.819 120 A HN 0.029 nan 8.150 nan 0.000 0.442 121 V N -0.486 119.364 119.914 -0.108 0.000 2.358 121 V HA -0.284 3.837 4.120 0.002 0.000 0.246 121 V C 2.363 178.327 176.094 -0.216 0.000 1.047 121 V CA 2.219 64.440 62.300 -0.131 0.000 1.035 121 V CB -1.070 30.679 31.823 -0.122 0.000 0.658 121 V HN 0.845 nan 8.190 nan 0.000 0.452 122 H N 0.344 119.050 119.070 -0.606 0.000 2.289 122 H HA -0.268 4.290 4.556 0.002 0.000 0.294 122 H C 2.255 177.459 175.328 -0.205 0.000 1.095 122 H CA 1.753 57.388 56.048 -0.689 0.000 1.256 122 H CB 0.049 29.428 29.762 -0.637 0.000 1.359 122 H HN 0.426 nan 8.280 nan 0.000 0.487 123 A N -0.089 122.701 122.820 -0.051 0.000 1.902 123 A HA -0.170 4.151 4.320 0.002 0.000 0.217 123 A C 2.593 180.191 177.584 0.023 0.000 1.181 123 A CA 1.807 53.813 52.037 -0.051 0.000 0.623 123 A CB -0.694 18.256 19.000 -0.083 0.000 0.818 123 A HN 0.506 nan 8.150 nan 0.000 0.443 124 S N -0.127 115.583 115.700 0.018 0.000 2.368 124 S HA -0.050 4.421 4.470 0.002 0.000 0.224 124 S C 1.777 176.450 174.600 0.122 0.000 1.029 124 S CA 1.359 59.588 58.200 0.049 0.000 0.988 124 S CB -0.420 62.789 63.200 0.016 0.000 0.838 124 S HN 0.507 nan 8.310 nan 0.000 0.462 125 L N 1.145 122.453 121.223 0.141 0.000 2.141 125 L HA -0.124 4.217 4.340 0.002 0.000 0.209 125 L C 2.310 179.349 176.870 0.283 0.000 1.094 125 L CA 1.193 56.192 54.840 0.265 0.000 0.763 125 L CB -0.522 41.711 42.059 0.290 0.000 0.908 125 L HN 0.271 nan 8.230 nan 0.000 0.437 126 D N 0.378 120.914 120.400 0.227 0.000 2.097 126 D HA -0.184 4.457 4.640 0.002 0.000 0.197 126 D C 2.145 178.517 176.300 0.120 0.000 0.984 126 D CA 1.364 55.476 54.000 0.187 0.000 0.826 126 D CB 0.185 41.089 40.800 0.173 0.000 0.973 126 D HN 0.094 nan 8.370 nan 0.000 0.460 127 K N -0.892 119.574 120.400 0.110 0.000 2.148 127 K HA -0.088 4.233 4.320 0.002 0.000 0.204 127 K C 1.962 178.621 176.600 0.098 0.000 1.050 127 K CA 0.798 57.132 56.287 0.079 0.000 0.942 127 K CB -0.279 32.261 32.500 0.066 0.000 0.724 127 K HN 0.196 nan 8.250 nan 0.000 0.446 128 F N 1.779 121.731 119.950 0.004 0.000 2.102 128 F HA -0.133 4.395 4.527 0.002 0.000 0.298 128 F C 1.609 177.392 175.800 -0.027 0.000 1.105 128 F CA 1.349 59.337 58.000 -0.020 0.000 1.239 128 F CB -0.282 38.703 39.000 -0.026 0.000 0.991 128 F HN -0.138 nan 8.300 nan 0.000 0.474 129 L N 0.037 121.118 121.223 -0.237 0.000 2.093 129 L HA -0.121 4.220 4.340 0.002 0.000 0.208 129 L C 2.807 179.557 176.870 -0.199 0.000 1.085 129 L CA 1.036 55.690 54.840 -0.309 0.000 0.755 129 L CB -1.287 40.734 42.059 -0.063 0.000 0.904 129 L HN 0.263 nan 8.230 nan 0.000 0.435 130 A N -0.314 122.449 122.820 -0.096 0.000 1.933 130 A HA -0.176 4.145 4.320 0.002 0.000 0.218 130 A C 2.515 180.024 177.584 -0.126 0.000 1.175 130 A CA 2.058 54.048 52.037 -0.079 0.000 0.628 130 A CB -0.504 18.480 19.000 -0.027 0.000 0.814 130 A HN 0.391 nan 8.150 nan 0.000 0.444 131 S N -0.312 115.306 115.700 -0.137 0.000 2.355 131 S HA -0.121 4.350 4.470 0.002 0.000 0.222 131 S C 1.901 176.374 174.600 -0.211 0.000 1.031 131 S CA 1.302 59.419 58.200 -0.138 0.000 0.993 131 S CB -0.648 62.508 63.200 -0.074 0.000 0.859 131 S HN 0.329 nan 8.310 nan 0.000 0.453 132 V N 2.153 121.867 119.914 -0.334 0.000 2.278 132 V HA -0.240 3.881 4.120 0.002 0.000 0.251 132 V C 2.493 178.402 176.094 -0.308 0.000 1.062 132 V CA 2.206 64.291 62.300 -0.357 0.000 1.038 132 V CB -1.029 30.476 31.823 -0.530 0.000 0.646 132 V HN 0.451 nan 8.190 nan 0.000 0.447 133 S N -0.755 114.769 115.700 -0.293 0.000 2.383 133 S HA -0.190 4.281 4.470 0.002 0.000 0.227 133 S C 2.038 176.344 174.600 -0.490 0.000 1.026 133 S CA 1.772 59.726 58.200 -0.409 0.000 0.981 133 S CB -0.418 62.658 63.200 -0.205 0.000 0.818 133 S HN 0.710 nan 8.310 nan 0.000 0.472 134 T N 2.195 116.570 114.554 -0.297 0.000 2.684 134 T HA -0.077 4.274 4.350 0.002 0.000 0.267 134 T C 1.932 176.481 174.700 -0.251 0.000 1.036 134 T CA 1.352 63.311 62.100 -0.235 0.000 1.148 134 T CB -0.435 68.345 68.868 -0.146 0.000 0.863 134 T HN 0.209 nan 8.240 nan 0.000 0.436 135 V N 1.453 121.223 119.914 -0.239 0.000 2.427 135 V HA -0.057 4.064 4.120 0.002 0.000 0.248 135 V C 2.352 178.289 176.094 -0.262 0.000 1.051 135 V CA 1.344 63.521 62.300 -0.205 0.000 1.048 135 V CB -0.635 31.092 31.823 -0.160 0.000 0.666 135 V HN 0.462 nan 8.190 nan 0.000 0.456 136 L N 0.599 121.596 121.223 -0.376 0.000 2.478 136 L HA -0.036 4.306 4.340 0.002 0.000 0.223 136 L C 2.080 178.626 176.870 -0.541 0.000 1.140 136 L CA 1.522 56.108 54.840 -0.425 0.000 0.842 136 L CB -0.653 41.121 42.059 -0.474 0.000 0.953 136 L HN 0.554 nan 8.230 nan 0.000 0.452 137 T N -5.359 108.836 114.554 -0.599 0.000 3.134 137 T HA 0.053 4.404 4.350 0.002 0.000 0.260 137 T C 1.513 175.962 174.700 -0.418 0.000 1.027 137 T CA 0.344 62.111 62.100 -0.554 0.000 0.913 137 T CB 0.177 68.852 68.868 -0.321 0.000 1.046 137 T HN 0.256 nan 8.240 nan 0.000 0.553 138 S N 0.816 116.322 115.700 -0.323 0.000 2.558 138 S HA 0.224 4.695 4.470 0.002 0.000 0.217 138 S C 0.857 175.364 174.600 -0.155 0.000 0.975 138 S CA -0.369 57.725 58.200 -0.177 0.000 0.912 138 S CB -0.345 62.776 63.200 -0.133 0.000 0.776 138 S HN 0.455 nan 8.310 nan 0.000 0.526 139 K N 0.686 120.913 120.400 -0.289 0.000 3.082 139 K HA 0.321 4.643 4.320 0.002 0.000 0.203 139 K C -0.820 175.493 176.600 -0.479 0.000 1.177 139 K CA -0.279 55.879 56.287 -0.214 0.000 1.041 139 K CB 0.273 32.721 32.500 -0.087 0.000 1.312 139 K HN 0.201 nan 8.250 nan 0.000 0.526 140 Y N 1.409 121.594 120.300 -0.192 0.000 2.510 140 Y HA 0.059 4.611 4.550 0.003 0.000 0.273 140 Y C 0.567 176.438 175.900 -0.050 0.000 1.119 140 Y CA -0.349 57.635 58.100 -0.192 0.000 1.286 140 Y CB 0.140 38.539 38.460 -0.101 0.000 1.061 140 Y HN 0.231 nan 8.280 nan 0.000 0.542 141 R N 0.000 120.615 120.500 0.191 0.000 2.786 141 R HA 0.000 4.341 4.340 0.002 0.000 0.208 141 R CA 0.000 56.203 56.100 0.172 0.000 0.921 141 R CB 0.000 30.425 30.300 0.209 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535