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 1c40_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KGVFSKISGH AEEYGAETLE RMFTAYPQTK TYFPHFDLQH DATA SEQUENCE GSAQIKAHGK KVVAALVEAV NHIDDIAGAL SKLSNLHAQK LRVDPVNFKF DATA SEQUENCE LGHCFLVVVA IHHPSALTAE VHASLDKFLC AVGTVLTAKY 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 0.000 176.115 176.094 0.035 0.000 1.182 1 V CA 0.000 62.313 62.300 0.022 0.000 1.235 1 V CB 0.000 31.832 31.823 0.015 0.000 1.184 2 L N 4.211 125.461 121.223 0.045 0.000 2.418 2 L HA 0.528 4.869 4.340 0.001 0.000 0.274 2 L C 1.190 178.083 176.870 0.038 0.000 1.135 2 L CA 0.587 55.461 54.840 0.056 0.000 0.870 2 L CB 1.284 43.391 42.059 0.080 0.000 1.154 2 L HN 1.092 nan 8.230 nan 0.000 0.462 3 S N 2.622 118.342 115.700 0.035 0.000 2.686 3 S HA 0.449 4.919 4.470 0.001 0.000 0.270 3 S C 1.145 175.756 174.600 0.020 0.000 1.194 3 S CA -0.164 58.051 58.200 0.024 0.000 0.990 3 S CB 1.634 64.847 63.200 0.022 0.000 1.029 3 S HN 0.630 nan 8.310 nan 0.000 0.560 4 A N 0.763 123.591 122.820 0.013 0.000 1.933 4 A HA 0.177 4.498 4.320 0.001 0.000 0.218 4 A C 2.357 179.946 177.584 0.008 0.000 1.175 4 A CA 1.783 53.824 52.037 0.008 0.000 0.628 4 A CB -1.703 17.300 19.000 0.005 0.000 0.814 4 A HN 1.305 nan 8.150 nan 0.000 0.444 5 A N 0.110 122.938 122.820 0.013 0.000 1.898 5 A HA -0.171 4.150 4.320 0.001 0.000 0.216 5 A C 1.797 179.392 177.584 0.019 0.000 1.181 5 A CA 1.747 53.792 52.037 0.014 0.000 0.620 5 A CB -0.514 18.497 19.000 0.017 0.000 0.819 5 A HN 0.488 nan 8.150 nan 0.000 0.442 6 D N -0.037 120.379 120.400 0.027 0.000 2.117 6 D HA -0.122 4.518 4.640 0.001 0.000 0.198 6 D C 1.878 178.188 176.300 0.016 0.000 0.982 6 D CA 1.367 55.389 54.000 0.038 0.000 0.828 6 D CB -0.313 40.523 40.800 0.059 0.000 0.967 6 D HN 0.487 nan 8.370 nan 0.000 0.464 7 K N 0.257 120.659 120.400 0.005 0.000 2.063 7 K HA -0.101 4.220 4.320 0.001 0.000 0.208 7 K C 2.193 178.771 176.600 -0.037 0.000 1.048 7 K CA 1.281 57.552 56.287 -0.027 0.000 0.928 7 K CB -0.195 32.294 32.500 -0.018 0.000 0.713 7 K HN 0.066 nan 8.250 nan 0.000 0.442 8 T N 1.277 115.822 114.554 -0.016 0.000 2.737 8 T HA -0.070 4.281 4.350 0.001 0.000 0.265 8 T C 1.603 176.299 174.700 -0.006 0.000 1.038 8 T CA 1.127 63.219 62.100 -0.013 0.000 1.144 8 T CB -0.212 68.654 68.868 -0.005 0.000 0.866 8 T HN 0.193 nan 8.240 nan 0.000 0.434 9 N N 1.056 119.760 118.700 0.006 0.000 2.084 9 N HA -0.066 4.675 4.740 0.001 0.000 0.190 9 N C 2.016 177.540 175.510 0.024 0.000 1.030 9 N CA 0.800 53.862 53.050 0.019 0.000 0.849 9 N CB -0.760 37.748 38.487 0.036 0.000 1.012 9 N HN 0.181 nan 8.380 nan 0.000 0.423 10 V N 1.799 121.716 119.914 0.005 0.000 2.287 10 V HA -0.221 3.900 4.120 0.001 0.000 0.248 10 V C 2.196 178.325 176.094 0.059 0.000 1.053 10 V CA 1.567 63.867 62.300 -0.001 0.000 1.027 10 V CB -0.375 31.312 31.823 -0.225 0.000 0.646 10 V HN 0.324 nan 8.190 nan 0.000 0.447 11 K N 0.088 120.477 120.400 -0.018 0.000 2.097 11 K HA -0.100 4.221 4.320 0.001 0.000 0.206 11 K C 2.265 178.892 176.600 0.045 0.000 1.049 11 K CA 1.352 57.640 56.287 0.001 0.000 0.933 11 K CB -0.675 31.799 32.500 -0.043 0.000 0.717 11 K HN 0.561 nan 8.250 nan 0.000 0.442 12 G N 1.162 109.976 108.800 0.023 0.000 2.514 12 G HA2 -0.289 3.672 3.960 0.001 0.000 0.217 12 G HA3 -0.289 3.672 3.960 0.001 0.000 0.217 12 G C 1.529 176.434 174.900 0.008 0.000 1.198 12 G CA 1.023 46.129 45.100 0.010 0.000 0.780 12 G HN 0.249 nan 8.290 nan 0.000 0.565 13 V N -0.347 119.574 119.914 0.012 0.000 2.407 13 V HA -0.030 4.090 4.120 0.001 0.000 0.248 13 V C 2.448 178.499 176.094 -0.073 0.000 1.055 13 V CA 1.755 64.027 62.300 -0.046 0.000 1.049 13 V CB -0.466 31.319 31.823 -0.065 0.000 0.662 13 V HN 0.291 nan 8.190 nan 0.000 0.455 14 F N 0.631 120.579 119.950 -0.002 0.000 2.502 14 F HA -0.030 4.498 4.527 0.001 0.000 0.298 14 F C 2.582 178.379 175.800 -0.004 0.000 1.111 14 F CA 1.531 59.545 58.000 0.023 0.000 1.445 14 F CB -0.285 38.702 39.000 -0.023 0.000 1.081 14 F HN 0.156 nan 8.300 nan 0.000 0.558 15 S N -0.297 115.463 115.700 0.100 0.000 2.383 15 S HA -0.145 4.326 4.470 0.001 0.000 0.227 15 S C 1.957 176.541 174.600 -0.027 0.000 1.026 15 S CA 0.946 59.163 58.200 0.029 0.000 0.981 15 S CB -0.146 63.052 63.200 -0.002 0.000 0.818 15 S HN 0.340 nan 8.310 nan 0.000 0.472 16 K N 0.792 121.148 120.400 -0.074 0.000 2.288 16 K HA -0.004 4.317 4.320 0.001 0.000 0.201 16 K C 1.684 178.239 176.600 -0.075 0.000 1.048 16 K CA 1.044 57.228 56.287 -0.170 0.000 0.956 16 K CB -0.185 32.096 32.500 -0.366 0.000 0.746 16 K HN 0.527 nan 8.250 nan 0.000 0.461 17 I N -3.219 117.370 120.570 0.033 0.000 4.057 17 I HA 0.159 4.330 4.170 0.001 0.000 0.334 17 I C 1.464 177.613 176.117 0.054 0.000 1.308 17 I CA 0.391 61.812 61.300 0.202 0.000 1.125 17 I CB 0.690 38.885 38.000 0.324 0.000 1.034 17 I HN -0.246 nan 8.210 nan 0.000 0.401 18 S N 1.806 117.526 115.700 0.033 0.000 2.400 18 S HA -0.069 4.402 4.470 0.001 0.000 0.232 18 S C 2.043 176.568 174.600 -0.126 0.000 1.025 18 S CA 1.554 59.769 58.200 0.024 0.000 0.993 18 S CB -0.882 62.339 63.200 0.033 0.000 0.808 18 S HN 0.752 nan 8.310 nan 0.000 0.478 19 G N 0.980 109.596 108.800 -0.308 0.000 2.432 19 G HA2 -0.157 3.804 3.960 0.001 0.000 0.219 19 G HA3 -0.157 3.804 3.960 0.001 0.000 0.219 19 G C 0.622 175.154 174.900 -0.614 0.000 1.135 19 G CA 0.546 45.339 45.100 -0.512 0.000 0.767 19 G HN 0.590 nan 8.290 nan 0.000 0.550 20 H N -0.130 118.777 119.070 -0.273 0.000 2.502 20 H HA 0.536 5.093 4.556 0.001 0.000 0.268 20 H C 1.809 176.915 175.328 -0.371 0.000 1.177 20 H CA -0.096 55.673 56.048 -0.465 0.000 0.961 20 H CB 0.002 29.156 29.762 -1.013 0.000 1.737 20 H HN 0.280 nan 8.280 nan 0.000 0.569 21 A N 1.025 123.801 122.820 -0.073 0.000 1.917 21 A HA -0.253 4.067 4.320 0.001 0.000 0.219 21 A C 2.326 179.946 177.584 0.059 0.000 1.182 21 A CA 2.024 54.089 52.037 0.047 0.000 0.633 21 A CB -0.177 18.861 19.000 0.063 0.000 0.819 21 A HN 0.536 nan 8.150 nan 0.000 0.448 22 E N -0.537 119.675 120.200 0.020 0.000 2.028 22 E HA -0.221 4.130 4.350 0.001 0.000 0.191 22 E C 2.091 178.717 176.600 0.043 0.000 0.988 22 E CA 1.162 57.584 56.400 0.037 0.000 0.799 22 E CB -0.237 29.477 29.700 0.023 0.000 0.755 22 E HN 0.723 nan 8.360 nan 0.000 0.447 23 E N -0.590 119.604 120.200 -0.010 0.000 2.023 23 E HA -0.218 4.132 4.350 0.001 0.000 0.196 23 E C 2.008 178.687 176.600 0.133 0.000 1.003 23 E CA 1.391 57.788 56.400 -0.005 0.000 0.809 23 E CB -0.165 29.448 29.700 -0.146 0.000 0.755 23 E HN 0.370 nan 8.360 nan 0.000 0.449 24 Y N -0.027 120.280 120.300 0.010 0.000 2.224 24 Y HA -0.040 4.511 4.550 0.001 0.000 0.289 24 Y C 2.459 178.418 175.900 0.099 0.000 1.146 24 Y CA 1.021 59.135 58.100 0.022 0.000 1.182 24 Y CB -1.274 37.213 38.460 0.045 0.000 0.983 24 Y HN 0.174 nan 8.280 nan 0.000 0.524 25 G N -0.478 108.483 108.800 0.269 0.000 2.418 25 G HA2 -0.166 3.795 3.960 0.001 0.000 0.217 25 G HA3 -0.166 3.795 3.960 0.001 0.000 0.217 25 G C 1.955 176.936 174.900 0.135 0.000 1.158 25 G CA 1.111 46.329 45.100 0.197 0.000 0.771 25 G HN 0.457 nan 8.290 nan 0.000 0.545 26 A N 0.590 123.483 122.820 0.121 0.000 1.873 26 A HA 0.020 4.341 4.320 0.001 0.000 0.215 26 A C 2.133 179.764 177.584 0.078 0.000 1.186 26 A CA 1.909 54.004 52.037 0.096 0.000 0.616 26 A CB -0.486 18.568 19.000 0.089 0.000 0.823 26 A HN 0.427 nan 8.150 nan 0.000 0.442 27 E N -0.739 119.522 120.200 0.102 0.000 2.118 27 E HA -0.167 4.184 4.350 0.001 0.000 0.195 27 E C 1.954 178.581 176.600 0.043 0.000 0.992 27 E CA 1.627 58.078 56.400 0.084 0.000 0.804 27 E CB -0.117 29.655 29.700 0.120 0.000 0.741 27 E HN 0.580 nan 8.360 nan 0.000 0.458 28 T N 1.242 115.836 114.554 0.066 0.000 2.708 28 T HA -0.139 4.211 4.350 0.001 0.000 0.266 28 T C 1.868 176.526 174.700 -0.070 0.000 1.037 28 T CA 1.120 63.250 62.100 0.050 0.000 1.146 28 T CB -0.144 68.829 68.868 0.175 0.000 0.865 28 T HN 0.157 nan 8.240 nan 0.000 0.435 29 L N 0.575 121.717 121.223 -0.136 0.000 2.093 29 L HA -0.037 4.303 4.340 0.001 0.000 0.208 29 L C 2.751 179.290 176.870 -0.552 0.000 1.085 29 L CA 1.227 55.787 54.840 -0.466 0.000 0.755 29 L CB -0.542 41.304 42.059 -0.355 0.000 0.904 29 L HN 0.309 nan 8.230 nan 0.000 0.435 30 E N 0.219 120.319 120.200 -0.167 0.000 2.072 30 E HA -0.179 4.172 4.350 0.001 0.000 0.191 30 E C 2.318 178.903 176.600 -0.026 0.000 0.985 30 E CA 0.883 57.250 56.400 -0.054 0.000 0.801 30 E CB -0.040 29.649 29.700 -0.019 0.000 0.750 30 E HN 0.484 nan 8.360 nan 0.000 0.452 31 R N 0.443 120.931 120.500 -0.021 0.000 2.092 31 R HA -0.053 4.288 4.340 0.001 0.000 0.231 31 R C 2.416 178.744 176.300 0.047 0.000 1.119 31 R CA 1.148 57.262 56.100 0.024 0.000 0.970 31 R CB -0.320 29.988 30.300 0.015 0.000 0.864 31 R HN 0.210 nan 8.270 nan 0.000 0.440 32 M N 0.290 119.867 119.600 -0.039 0.000 2.099 32 M HA -0.133 4.347 4.480 0.001 0.000 0.262 32 M C 1.268 177.621 176.300 0.089 0.000 1.067 32 M CA 1.763 57.075 55.300 0.019 0.000 1.124 32 M CB 0.010 32.487 32.600 -0.205 0.000 1.353 32 M HN -0.003 nan 8.290 nan 0.000 0.410 33 F N 0.297 120.276 119.950 0.049 0.000 2.269 33 F HA -0.105 4.423 4.527 0.002 0.000 0.301 33 F C 2.413 178.227 175.800 0.022 0.000 1.082 33 F CA 1.386 59.395 58.000 0.015 0.000 1.360 33 F CB -1.454 37.500 39.000 -0.077 0.000 1.041 33 F HN 0.216 nan 8.300 nan 0.000 0.512 34 T N -0.832 113.834 114.554 0.187 0.000 2.901 34 T HA 0.097 4.448 4.350 0.001 0.000 0.252 34 T C 2.219 176.928 174.700 0.016 0.000 1.035 34 T CA 1.060 63.231 62.100 0.118 0.000 1.142 34 T CB -0.378 68.570 68.868 0.134 0.000 0.869 34 T HN 0.209 nan 8.240 nan 0.000 0.442 35 A N 0.146 122.937 122.820 -0.049 0.000 2.123 35 A HA 0.227 4.548 4.320 0.001 0.000 0.214 35 A C 0.149 177.347 177.584 -0.644 0.000 1.152 35 A CA 0.427 52.264 52.037 -0.333 0.000 0.728 35 A CB -0.229 18.526 19.000 -0.408 0.000 0.814 35 A HN 0.592 nan 8.150 nan 0.000 0.464 36 Y N -1.468 118.777 120.300 -0.093 0.000 2.490 36 Y HA 0.311 4.862 4.550 0.001 0.000 0.346 36 Y C -2.161 173.734 175.900 -0.009 0.000 1.023 36 Y CA -2.169 55.821 58.100 -0.183 0.000 1.142 36 Y CB 0.649 38.845 38.460 -0.440 0.000 1.126 36 Y HN 0.130 nan 8.280 nan 0.000 0.647 37 P HA -0.308 nan 4.420 nan 0.000 0.217 37 P C 1.683 179.087 177.300 0.172 0.000 1.151 37 P CA 1.882 65.064 63.100 0.136 0.000 0.849 37 P CB 0.288 32.029 31.700 0.067 0.000 0.787 38 Q N -0.108 119.793 119.800 0.168 0.000 2.248 38 Q HA -0.199 4.141 4.340 0.001 0.000 0.208 38 Q C 1.495 177.670 176.000 0.293 0.000 0.984 38 Q CA 2.533 58.452 55.803 0.194 0.000 0.875 38 Q CB -2.023 26.838 28.738 0.204 0.000 0.910 38 Q HN 0.351 nan 8.270 nan 0.000 0.433 39 T N -1.489 113.291 114.554 0.376 0.000 3.035 39 T HA 0.004 4.355 4.350 0.001 0.000 0.268 39 T C 1.577 176.636 174.700 0.598 0.000 1.109 39 T CA 0.842 63.259 62.100 0.529 0.000 1.119 39 T CB -0.041 69.116 68.868 0.481 0.000 0.900 39 T HN 0.346 nan 8.240 nan 0.000 0.503 40 K N 1.401 122.024 120.400 0.371 0.000 2.360 40 K HA -0.063 4.258 4.320 0.001 0.000 0.201 40 K C 2.520 179.216 176.600 0.160 0.000 1.046 40 K CA 1.551 57.931 56.287 0.154 0.000 0.945 40 K CB -0.457 32.026 32.500 -0.027 0.000 0.750 40 K HN 0.687 nan 8.250 nan 0.000 0.464 41 T N -2.095 112.538 114.554 0.132 0.000 3.051 41 T HA -0.123 4.228 4.350 0.001 0.000 0.269 41 T C 1.417 176.010 174.700 -0.179 0.000 1.127 41 T CA 0.765 62.834 62.100 -0.051 0.000 1.107 41 T CB -0.255 68.522 68.868 -0.152 0.000 0.898 41 T HN 0.194 nan 8.240 nan 0.000 0.517 42 Y N 0.002 120.301 120.300 -0.001 0.000 2.482 42 Y HA 0.412 4.963 4.550 0.002 0.000 0.270 42 Y C 0.336 175.870 175.900 -0.610 0.000 1.152 42 Y CA -0.707 57.222 58.100 -0.286 0.000 1.292 42 Y CB 0.273 38.501 38.460 -0.386 0.000 1.070 42 Y HN 0.244 nan 8.280 nan 0.000 0.528 43 F N 0.477 120.369 119.950 -0.096 0.000 2.679 43 F HA 0.346 4.874 4.527 0.001 0.000 0.354 43 F C -1.770 173.881 175.800 -0.248 0.000 1.423 43 F CA -2.634 55.124 58.000 -0.404 0.000 1.141 43 F CB 0.423 38.958 39.000 -0.774 0.000 1.168 43 F HN -0.118 nan 8.300 nan 0.000 0.530 44 P HA -0.204 nan 4.420 nan 0.000 0.220 44 P C 1.248 178.647 177.300 0.165 0.000 1.148 44 P CA 1.676 64.835 63.100 0.098 0.000 0.803 44 P CB -0.101 31.646 31.700 0.078 0.000 0.782 45 H N -2.764 116.376 119.070 0.117 0.000 2.548 45 H HA 0.146 4.703 4.556 0.001 0.000 0.268 45 H C 0.399 175.927 175.328 0.333 0.000 0.975 45 H CA -0.329 55.831 56.048 0.186 0.000 1.195 45 H CB -0.939 28.930 29.762 0.179 0.000 1.397 45 H HN 0.023 nan 8.280 nan 0.000 0.572 46 F N 2.391 122.171 119.950 -0.283 0.000 2.371 46 F HA 0.196 4.723 4.527 0.001 0.000 0.329 46 F C 0.453 176.175 175.800 -0.130 0.000 1.107 46 F CA -1.493 56.379 58.000 -0.212 0.000 1.137 46 F CB 1.086 39.936 39.000 -0.250 0.000 1.214 46 F HN 0.029 nan 8.300 nan 0.000 0.536 47 D N 2.469 122.878 120.400 0.015 0.000 2.411 47 D HA 0.167 4.807 4.640 0.001 0.000 0.225 47 D C 0.203 176.488 176.300 -0.026 0.000 1.156 47 D CA -0.184 53.806 54.000 -0.015 0.000 0.874 47 D CB 0.425 41.199 40.800 -0.043 0.000 1.034 47 D HN 0.180 nan 8.370 nan 0.000 0.502 48 L N 2.719 123.905 121.223 -0.062 0.000 2.645 48 L HA 0.144 4.485 4.340 0.001 0.000 0.235 48 L C 0.938 177.757 176.870 -0.085 0.000 1.150 48 L CA 0.550 55.298 54.840 -0.153 0.000 0.911 48 L CB -1.594 40.277 42.059 -0.314 0.000 1.077 48 L HN 0.578 nan 8.230 nan 0.000 0.438 49 Q N -0.310 119.484 119.800 -0.010 0.000 2.332 49 Q HA 0.030 4.370 4.340 0.001 0.000 0.263 49 Q C -0.320 175.729 176.000 0.082 0.000 0.979 49 Q CA -0.290 55.555 55.803 0.071 0.000 0.885 49 Q CB 0.611 29.390 28.738 0.068 0.000 1.218 49 Q HN 0.247 nan 8.270 nan 0.000 0.405 50 H N 0.648 119.742 119.070 0.040 0.000 3.157 50 H HA 0.042 4.599 4.556 0.001 0.000 0.299 50 H C 1.230 176.583 175.328 0.041 0.000 0.961 50 H CA 1.645 57.725 56.048 0.053 0.000 1.428 50 H CB 0.214 30.004 29.762 0.045 0.000 1.459 50 H HN 0.965 nan 8.280 nan 0.000 0.566 51 G N 2.093 110.965 108.800 0.120 0.000 2.194 51 G HA2 -0.340 3.620 3.960 0.001 0.000 0.236 51 G HA3 -0.340 3.620 3.960 0.001 0.000 0.236 51 G C 0.541 175.470 174.900 0.048 0.000 0.987 51 G CA 0.138 45.286 45.100 0.082 0.000 0.635 51 G HN 0.982 nan 8.290 nan 0.000 0.520 52 S N 0.510 116.232 115.700 0.035 0.000 2.558 52 S HA 0.513 4.983 4.470 0.001 0.000 0.293 52 S C 1.816 176.407 174.600 -0.015 0.000 1.292 52 S CA 0.692 58.892 58.200 0.000 0.000 1.063 52 S CB 1.538 64.725 63.200 -0.023 0.000 0.831 52 S HN 1.849 nan 8.310 nan 0.000 0.499 53 A N 3.071 125.871 122.820 -0.033 0.000 1.978 53 A HA -0.150 4.170 4.320 0.001 0.000 0.220 53 A C 2.341 179.879 177.584 -0.076 0.000 1.170 53 A CA 1.765 53.779 52.037 -0.037 0.000 0.636 53 A CB -0.859 18.119 19.000 -0.037 0.000 0.810 53 A HN 0.957 nan 8.150 nan 0.000 0.448 54 Q N -0.662 119.034 119.800 -0.174 0.000 2.084 54 Q HA -0.095 4.245 4.340 0.001 0.000 0.202 54 Q C 2.002 177.888 176.000 -0.189 0.000 0.978 54 Q CA 1.550 57.127 55.803 -0.377 0.000 0.844 54 Q CB -0.272 27.965 28.738 -0.834 0.000 0.898 54 Q HN 0.766 nan 8.270 nan 0.000 0.426 55 I N 0.529 121.084 120.570 -0.025 0.000 2.315 55 I HA -0.264 3.907 4.170 0.001 0.000 0.248 55 I C 2.043 178.254 176.117 0.156 0.000 1.117 55 I CA 1.112 62.519 61.300 0.177 0.000 1.404 55 I CB -0.161 37.947 38.000 0.180 0.000 1.071 55 I HN 0.124 nan 8.210 nan 0.000 0.419 56 K N 0.962 121.412 120.400 0.084 0.000 2.057 56 K HA -0.084 4.237 4.320 0.001 0.000 0.206 56 K C 2.290 178.940 176.600 0.084 0.000 1.050 56 K CA 1.409 57.741 56.287 0.075 0.000 0.935 56 K CB -0.199 32.328 32.500 0.045 0.000 0.715 56 K HN 0.282 nan 8.250 nan 0.000 0.439 57 A N 0.746 123.613 122.820 0.078 0.000 1.898 57 A HA -0.200 4.121 4.320 0.001 0.000 0.216 57 A C 1.959 179.637 177.584 0.156 0.000 1.181 57 A CA 1.671 53.761 52.037 0.089 0.000 0.620 57 A CB -0.668 18.366 19.000 0.057 0.000 0.819 57 A HN 0.341 nan 8.150 nan 0.000 0.442 58 H N -0.459 118.697 119.070 0.143 0.000 2.363 58 H HA 0.041 4.598 4.556 0.001 0.000 0.301 58 H C 2.168 177.610 175.328 0.190 0.000 1.074 58 H CA 1.680 57.873 56.048 0.243 0.000 1.354 58 H CB -0.521 29.519 29.762 0.463 0.000 1.397 58 H HN 0.342 nan 8.280 nan 0.000 0.516 59 G N 0.533 109.420 108.800 0.146 0.000 2.442 59 G HA2 -0.333 3.628 3.960 0.001 0.000 0.219 59 G HA3 -0.333 3.628 3.960 0.001 0.000 0.219 59 G C 1.712 176.638 174.900 0.044 0.000 1.141 59 G CA 0.892 46.037 45.100 0.075 0.000 0.763 59 G HN 0.429 nan 8.290 nan 0.000 0.554 60 K N 0.441 120.873 120.400 0.053 0.000 2.002 60 K HA -0.066 4.255 4.320 0.001 0.000 0.209 60 K C 2.521 179.137 176.600 0.026 0.000 1.048 60 K CA 1.330 57.646 56.287 0.048 0.000 0.930 60 K CB -0.192 32.337 32.500 0.049 0.000 0.714 60 K HN 0.196 nan 8.250 nan 0.000 0.438 61 K N 0.232 120.630 120.400 -0.004 0.000 2.063 61 K HA -0.135 4.186 4.320 0.001 0.000 0.208 61 K C 2.007 178.582 176.600 -0.042 0.000 1.048 61 K CA 1.540 57.817 56.287 -0.016 0.000 0.928 61 K CB -0.108 32.383 32.500 -0.015 0.000 0.713 61 K HN 0.001 nan 8.250 nan 0.000 0.442 62 V N 0.890 120.734 119.914 -0.117 0.000 2.332 62 V HA -0.228 3.892 4.120 0.001 0.000 0.248 62 V C 2.209 178.305 176.094 0.004 0.000 1.055 62 V CA 1.592 63.848 62.300 -0.073 0.000 1.038 62 V CB -0.316 31.449 31.823 -0.096 0.000 0.651 62 V HN 0.103 nan 8.190 nan 0.000 0.450 63 V N 0.166 120.113 119.914 0.055 0.000 2.515 63 V HA -0.175 3.946 4.120 0.001 0.000 0.250 63 V C 2.652 178.817 176.094 0.118 0.000 1.058 63 V CA 1.639 64.019 62.300 0.133 0.000 1.064 63 V CB -1.066 30.882 31.823 0.208 0.000 0.675 63 V HN 0.544 nan 8.190 nan 0.000 0.461 64 A N 0.402 123.265 122.820 0.072 0.000 1.877 64 A HA -0.133 4.188 4.320 0.001 0.000 0.216 64 A C 2.453 180.058 177.584 0.035 0.000 1.186 64 A CA 2.086 54.155 52.037 0.053 0.000 0.620 64 A CB -0.821 18.204 19.000 0.042 0.000 0.822 64 A HN 0.560 nan 8.150 nan 0.000 0.443 65 A N -0.445 122.392 122.820 0.027 0.000 1.940 65 A HA -0.053 4.268 4.320 0.001 0.000 0.219 65 A C 2.187 179.770 177.584 -0.003 0.000 1.176 65 A CA 1.509 53.556 52.037 0.017 0.000 0.631 65 A CB -0.563 18.448 19.000 0.018 0.000 0.814 65 A HN 0.484 nan 8.150 nan 0.000 0.446 66 L N -0.717 120.506 121.223 -0.001 0.000 2.027 66 L HA -0.160 4.181 4.340 0.001 0.000 0.206 66 L C 2.570 179.345 176.870 -0.158 0.000 1.074 66 L CA 1.162 55.990 54.840 -0.019 0.000 0.745 66 L CB -0.527 41.579 42.059 0.077 0.000 0.898 66 L HN 0.257 nan 8.230 nan 0.000 0.433 67 V N -0.047 119.786 119.914 -0.135 0.000 2.287 67 V HA -0.316 3.805 4.120 0.001 0.000 0.248 67 V C 2.493 178.500 176.094 -0.145 0.000 1.053 67 V CA 2.092 64.268 62.300 -0.207 0.000 1.027 67 V CB -0.505 31.301 31.823 -0.029 0.000 0.646 67 V HN 0.469 nan 8.190 nan 0.000 0.447 68 E N 0.780 120.956 120.200 -0.041 0.000 2.118 68 E HA -0.219 4.132 4.350 0.001 0.000 0.195 68 E C 2.053 178.688 176.600 0.059 0.000 0.992 68 E CA 1.745 58.166 56.400 0.034 0.000 0.804 68 E CB -0.446 29.297 29.700 0.071 0.000 0.741 68 E HN 0.555 nan 8.360 nan 0.000 0.458 69 A N -0.249 122.588 122.820 0.029 0.000 2.014 69 A HA -0.050 4.271 4.320 0.001 0.000 0.218 69 A C 2.382 180.015 177.584 0.081 0.000 1.163 69 A CA 1.233 53.325 52.037 0.092 0.000 0.652 69 A CB -0.361 18.697 19.000 0.096 0.000 0.808 69 A HN 0.200 nan 8.150 nan 0.000 0.449 70 V N 1.087 120.929 119.914 -0.121 0.000 2.358 70 V HA -0.210 3.911 4.120 0.001 0.000 0.246 70 V C 1.952 177.905 176.094 -0.234 0.000 1.047 70 V CA 1.916 64.024 62.300 -0.321 0.000 1.035 70 V CB -0.867 30.589 31.823 -0.613 0.000 0.658 70 V HN 0.548 nan 8.190 nan 0.000 0.452 71 N N -0.188 118.349 118.700 -0.272 0.000 2.520 71 N HA -0.094 4.646 4.740 0.001 0.000 0.185 71 N C 0.776 175.919 175.510 -0.611 0.000 1.068 71 N CA 0.968 53.766 53.050 -0.420 0.000 0.911 71 N CB -0.218 37.967 38.487 -0.503 0.000 0.961 71 N HN 0.681 nan 8.380 nan 0.000 0.446 72 H N -0.817 118.234 119.070 -0.032 0.000 2.651 72 H HA 0.315 4.872 4.556 0.002 0.000 0.241 72 H C 1.079 176.407 175.328 0.000 0.000 1.225 72 H CA -0.276 55.762 56.048 -0.016 0.000 0.942 72 H CB 0.404 30.156 29.762 -0.016 0.000 1.996 72 H HN -0.008 nan 8.280 nan 0.000 0.600 73 I N 0.419 121.009 120.570 0.034 0.000 2.657 73 I HA -0.237 3.934 4.170 0.001 0.000 0.261 73 I C 0.916 177.071 176.117 0.063 0.000 1.212 73 I CA 1.380 62.718 61.300 0.063 0.000 1.453 73 I CB 0.231 38.232 38.000 0.001 0.000 1.092 73 I HN 0.430 nan 8.210 nan 0.000 0.452 74 D N 0.128 120.558 120.400 0.050 0.000 2.323 74 D HA -0.061 4.580 4.640 0.001 0.000 0.209 74 D C 0.288 176.612 176.300 0.039 0.000 0.973 74 D CA 0.844 54.867 54.000 0.039 0.000 0.874 74 D CB 0.117 40.935 40.800 0.030 0.000 0.930 74 D HN 0.317 nan 8.370 nan 0.000 0.521 75 D N -0.047 120.384 120.400 0.053 0.000 2.714 75 D HA 0.142 4.783 4.640 0.001 0.000 0.264 75 D C 0.981 177.299 176.300 0.031 0.000 1.231 75 D CA -0.284 53.733 54.000 0.029 0.000 0.802 75 D CB -0.135 40.675 40.800 0.016 0.000 1.319 75 D HN -0.121 nan 8.370 nan 0.000 0.528 76 I N 0.802 121.388 120.570 0.028 0.000 2.454 76 I HA -0.171 4.000 4.170 0.001 0.000 0.254 76 I C 2.315 178.413 176.117 -0.032 0.000 1.156 76 I CA 1.120 62.427 61.300 0.012 0.000 1.433 76 I CB 0.068 38.064 38.000 -0.008 0.000 1.082 76 I HN 0.350 nan 8.210 nan 0.000 0.432 77 A N 0.631 123.426 122.820 -0.041 0.000 1.969 77 A HA -0.076 4.244 4.320 0.001 0.000 0.218 77 A C 2.397 179.949 177.584 -0.053 0.000 1.169 77 A CA 1.758 53.760 52.037 -0.057 0.000 0.635 77 A CB -1.093 17.874 19.000 -0.054 0.000 0.810 77 A HN 0.450 nan 8.150 nan 0.000 0.445 78 G N -0.874 107.898 108.800 -0.045 0.000 2.426 78 G HA2 0.165 4.126 3.960 0.001 0.000 0.214 78 G HA3 0.165 4.126 3.960 0.001 0.000 0.214 78 G C 1.650 176.504 174.900 -0.076 0.000 1.156 78 G CA 0.975 46.040 45.100 -0.058 0.000 0.802 78 G HN 0.719 nan 8.290 nan 0.000 0.534 79 A N 0.203 122.980 122.820 -0.072 0.000 2.067 79 A HA 0.250 4.571 4.320 0.001 0.000 0.219 79 A C 1.932 179.488 177.584 -0.046 0.000 1.158 79 A CA 0.797 52.783 52.037 -0.085 0.000 0.661 79 A CB -0.182 18.820 19.000 0.003 0.000 0.801 79 A HN 0.353 nan 8.150 nan 0.000 0.452 80 L N -1.277 119.921 121.223 -0.042 0.000 3.014 80 L HA 0.165 4.506 4.340 0.001 0.000 0.263 80 L C 1.934 178.781 176.870 -0.038 0.000 1.207 80 L CA 0.368 55.186 54.840 -0.037 0.000 1.017 80 L CB 0.202 42.227 42.059 -0.058 0.000 1.360 80 L HN 0.333 nan 8.230 nan 0.000 0.560 81 S N 0.722 116.396 115.700 -0.044 0.000 2.402 81 S HA -0.224 4.247 4.470 0.001 0.000 0.233 81 S C 2.061 176.644 174.600 -0.027 0.000 1.030 81 S CA 1.658 59.833 58.200 -0.043 0.000 1.003 81 S CB 0.042 63.215 63.200 -0.045 0.000 0.813 81 S HN 0.376 nan 8.310 nan 0.000 0.477 82 K N 0.175 120.567 120.400 -0.013 0.000 2.116 82 K HA 0.047 4.367 4.320 0.001 0.000 0.203 82 K C 1.851 178.470 176.600 0.031 0.000 1.052 82 K CA 0.675 56.963 56.287 0.002 0.000 0.952 82 K CB -0.190 32.313 32.500 0.005 0.000 0.729 82 K HN 0.339 nan 8.250 nan 0.000 0.446 83 L N 0.979 122.238 121.223 0.060 0.000 2.201 83 L HA -0.078 4.263 4.340 0.001 0.000 0.212 83 L C 2.478 179.477 176.870 0.215 0.000 1.105 83 L CA 1.245 56.186 54.840 0.168 0.000 0.775 83 L CB -1.414 40.737 42.059 0.152 0.000 0.913 83 L HN 0.185 nan 8.230 nan 0.000 0.440 84 S N 0.192 115.922 115.700 0.051 0.000 2.368 84 S HA -0.131 4.340 4.470 0.001 0.000 0.224 84 S C 1.756 176.338 174.600 -0.031 0.000 1.029 84 S CA 1.139 59.327 58.200 -0.020 0.000 0.988 84 S CB -0.007 63.141 63.200 -0.086 0.000 0.838 84 S HN 0.484 nan 8.310 nan 0.000 0.462 85 N N 1.444 120.127 118.700 -0.028 0.000 2.142 85 N HA -0.068 4.672 4.740 0.001 0.000 0.186 85 N C 1.743 177.229 175.510 -0.039 0.000 1.023 85 N CA 1.142 54.162 53.050 -0.050 0.000 0.852 85 N CB -0.762 37.702 38.487 -0.039 0.000 0.998 85 N HN 0.354 nan 8.380 nan 0.000 0.424 86 L N 1.388 122.600 121.223 -0.017 0.000 1.989 86 L HA -0.187 4.153 4.340 0.001 0.000 0.211 86 L C 1.935 178.729 176.870 -0.127 0.000 1.071 86 L CA 1.965 56.754 54.840 -0.085 0.000 0.749 86 L CB -0.904 41.075 42.059 -0.132 0.000 0.890 86 L HN 0.164 nan 8.230 nan 0.000 0.431 87 H N -0.986 118.091 119.070 0.012 0.000 2.363 87 H HA 0.093 4.650 4.556 0.002 0.000 0.301 87 H C 2.045 177.387 175.328 0.023 0.000 1.074 87 H CA 1.491 57.578 56.048 0.066 0.000 1.354 87 H CB -0.267 29.607 29.762 0.187 0.000 1.397 87 H HN 0.509 nan 8.280 nan 0.000 0.516 88 A N 0.220 123.014 122.820 -0.044 0.000 1.911 88 A HA -0.062 4.258 4.320 0.001 0.000 0.212 88 A C 2.048 179.475 177.584 -0.261 0.000 1.189 88 A CA 0.782 52.544 52.037 -0.458 0.000 0.639 88 A CB 0.095 18.572 19.000 -0.872 0.000 0.839 88 A HN 0.225 nan 8.150 nan 0.000 0.449 89 Q N -0.357 119.358 119.800 -0.143 0.000 2.084 89 Q HA -0.027 4.314 4.340 0.001 0.000 0.194 89 Q C 2.080 178.077 176.000 -0.005 0.000 0.969 89 Q CA 1.533 57.302 55.803 -0.058 0.000 0.829 89 Q CB -0.317 28.384 28.738 -0.061 0.000 0.904 89 Q HN 0.708 nan 8.270 nan 0.000 0.464 90 K N 0.644 121.032 120.400 -0.021 0.000 2.005 90 K HA 0.009 4.330 4.320 0.001 0.000 0.206 90 K C 2.214 178.815 176.600 0.001 0.000 1.044 90 K CA 0.554 56.830 56.287 -0.018 0.000 0.942 90 K CB -0.037 32.437 32.500 -0.044 0.000 0.727 90 K HN 0.042 nan 8.250 nan 0.000 0.439 91 L N 0.953 122.174 121.223 -0.005 0.000 2.217 91 L HA 0.006 4.347 4.340 0.001 0.000 0.211 91 L C 0.281 177.244 176.870 0.156 0.000 1.107 91 L CA 0.502 55.365 54.840 0.037 0.000 0.783 91 L CB -0.312 41.728 42.059 -0.032 0.000 0.919 91 L HN 0.295 nan 8.230 nan 0.000 0.442 92 R N -0.610 120.011 120.500 0.201 0.000 3.333 92 R HA -0.136 4.205 4.340 0.001 0.000 0.256 92 R C -0.429 176.095 176.300 0.372 0.000 1.010 92 R CA -0.035 56.263 56.100 0.330 0.000 0.680 92 R CB -2.762 27.678 30.300 0.234 0.000 1.102 92 R HN 0.128 nan 8.270 nan 0.000 0.440 93 V N 1.651 121.772 119.914 0.346 0.000 2.485 93 V HA -0.022 4.098 4.120 0.001 0.000 0.287 93 V C 1.271 177.506 176.094 0.234 0.000 1.022 93 V CA -0.031 62.363 62.300 0.156 0.000 1.067 93 V CB 0.969 32.715 31.823 -0.129 0.000 0.967 93 V HN 0.195 nan 8.190 nan 0.000 0.479 94 D N 8.623 129.121 120.400 0.163 0.000 2.487 94 D HA 0.012 4.653 4.640 0.001 0.000 0.243 94 D C -1.011 175.332 176.300 0.073 0.000 1.154 94 D CA -1.414 52.639 54.000 0.089 0.000 0.876 94 D CB 1.691 42.555 40.800 0.107 0.000 1.161 94 D HN 0.297 nan 8.370 nan 0.000 0.478 95 P HA -0.188 nan 4.420 nan 0.000 0.218 95 P C 1.593 178.930 177.300 0.061 0.000 1.146 95 P CA 0.422 63.646 63.100 0.207 0.000 0.813 95 P CB 0.308 32.044 31.700 0.060 0.000 0.778 96 V N 0.642 120.484 119.914 -0.120 0.000 2.594 96 V HA -0.181 3.940 4.120 0.001 0.000 0.253 96 V C 2.120 177.757 176.094 -0.762 0.000 1.069 96 V CA 1.726 63.805 62.300 -0.368 0.000 1.082 96 V CB -1.142 30.487 31.823 -0.324 0.000 0.680 96 V HN 0.107 nan 8.190 nan 0.000 0.469 97 N N -0.365 118.013 118.700 -0.537 0.000 2.309 97 N HA -0.113 4.628 4.740 0.001 0.000 0.182 97 N C 1.614 176.824 175.510 -0.500 0.000 1.018 97 N CA 1.419 54.135 53.050 -0.557 0.000 0.876 97 N CB -0.271 37.969 38.487 -0.412 0.000 0.972 97 N HN 0.518 nan 8.380 nan 0.000 0.434 98 F N 1.792 121.577 119.950 -0.274 0.000 2.234 98 F HA 0.002 4.530 4.527 0.001 0.000 0.299 98 F C 2.317 178.009 175.800 -0.179 0.000 1.087 98 F CA 0.862 58.747 58.000 -0.191 0.000 1.340 98 F CB -0.021 38.877 39.000 -0.170 0.000 1.031 98 F HN -0.082 nan 8.300 nan 0.000 0.500 99 K N -0.630 119.700 120.400 -0.116 0.000 2.103 99 K HA -0.114 4.207 4.320 0.001 0.000 0.204 99 K C 1.899 178.489 176.600 -0.017 0.000 1.052 99 K CA 1.084 57.321 56.287 -0.084 0.000 0.945 99 K CB -0.343 32.070 32.500 -0.146 0.000 0.722 99 K HN 0.131 nan 8.250 nan 0.000 0.443 100 F N 1.234 121.055 119.950 -0.215 0.000 2.102 100 F HA -0.199 4.329 4.527 0.001 0.000 0.298 100 F C 2.216 177.881 175.800 -0.224 0.000 1.105 100 F CA 0.636 58.346 58.000 -0.482 0.000 1.239 100 F CB -1.088 37.413 39.000 -0.832 0.000 0.991 100 F HN -0.002 nan 8.300 nan 0.000 0.474 101 L N 0.816 122.061 121.223 0.036 0.000 2.046 101 L HA -0.006 4.334 4.340 0.001 0.000 0.208 101 L C 2.370 179.308 176.870 0.113 0.000 1.077 101 L CA 2.245 57.105 54.840 0.033 0.000 0.747 101 L CB -1.749 40.290 42.059 -0.033 0.000 0.896 101 L HN 0.166 nan 8.230 nan 0.000 0.432 102 G N -1.809 107.065 108.800 0.123 0.000 2.422 102 G HA2 -0.370 3.590 3.960 0.001 0.000 0.218 102 G HA3 -0.370 3.590 3.960 0.001 0.000 0.218 102 G C 1.579 176.631 174.900 0.254 0.000 1.146 102 G CA 1.029 46.236 45.100 0.179 0.000 0.769 102 G HN 0.643 nan 8.290 nan 0.000 0.547 103 H N -0.158 118.998 119.070 0.142 0.000 2.357 103 H HA -0.039 4.518 4.556 0.001 0.000 0.301 103 H C 2.379 177.788 175.328 0.135 0.000 1.082 103 H CA 1.666 57.802 56.048 0.147 0.000 1.342 103 H CB -0.584 29.278 29.762 0.166 0.000 1.389 103 H HN 0.229 nan 8.280 nan 0.000 0.511 104 C N 0.107 119.435 119.300 0.047 0.000 2.419 104 C HA -0.064 4.397 4.460 0.001 0.000 0.281 104 C C 2.605 177.590 174.990 -0.008 0.000 1.336 104 C CA 0.838 59.843 59.018 -0.021 0.000 1.770 104 C CB -1.606 26.180 27.740 0.077 0.000 1.929 104 C HN 0.642 nan 8.230 nan 0.000 0.509 105 F N 1.394 121.307 119.950 -0.061 0.000 2.113 105 F HA -0.035 4.493 4.527 0.001 0.000 0.297 105 F C 2.077 177.813 175.800 -0.107 0.000 1.103 105 F CA 1.451 59.421 58.000 -0.050 0.000 1.248 105 F CB -0.550 38.462 39.000 0.021 0.000 0.999 105 F HN 0.082 nan 8.300 nan 0.000 0.475 106 L N -0.608 120.555 121.223 -0.100 0.000 2.127 106 L HA -0.246 4.094 4.340 0.001 0.000 0.211 106 L C 2.342 179.000 176.870 -0.353 0.000 1.089 106 L CA 0.942 55.634 54.840 -0.246 0.000 0.757 106 L CB -0.862 41.109 42.059 -0.146 0.000 0.899 106 L HN 0.042 nan 8.230 nan 0.000 0.434 107 V N -0.337 119.374 119.914 -0.340 0.000 2.358 107 V HA -0.227 3.894 4.120 0.001 0.000 0.246 107 V C 2.458 178.358 176.094 -0.324 0.000 1.047 107 V CA 1.752 63.861 62.300 -0.318 0.000 1.035 107 V CB -0.160 31.481 31.823 -0.304 0.000 0.658 107 V HN 0.482 nan 8.190 nan 0.000 0.452 108 V N 0.239 119.941 119.914 -0.353 0.000 2.667 108 V HA -0.098 4.022 4.120 0.001 0.000 0.252 108 V C 2.363 178.161 176.094 -0.494 0.000 1.065 108 V CA 2.253 64.334 62.300 -0.365 0.000 1.083 108 V CB -0.225 31.422 31.823 -0.292 0.000 0.692 108 V HN 0.417 nan 8.190 nan 0.000 0.468 109 V N -0.144 119.414 119.914 -0.593 0.000 2.719 109 V HA 0.185 4.305 4.120 0.001 0.000 0.252 109 V C 2.698 178.588 176.094 -0.342 0.000 1.065 109 V CA 1.789 63.785 62.300 -0.507 0.000 1.086 109 V CB -1.013 30.513 31.823 -0.495 0.000 0.700 109 V HN 0.596 nan 8.190 nan 0.000 0.467 110 A N 0.680 123.304 122.820 -0.327 0.000 1.933 110 A HA -0.031 4.289 4.320 0.001 0.000 0.218 110 A C 2.185 179.611 177.584 -0.263 0.000 1.175 110 A CA 2.156 54.044 52.037 -0.247 0.000 0.628 110 A CB -0.623 18.238 19.000 -0.230 0.000 0.814 110 A HN 0.607 nan 8.150 nan 0.000 0.444 111 I N -1.523 118.832 120.570 -0.359 0.000 2.286 111 I HA -0.166 4.005 4.170 0.001 0.000 0.245 111 I C 2.286 178.060 176.117 -0.572 0.000 1.104 111 I CA 1.078 62.103 61.300 -0.458 0.000 1.397 111 I CB -0.346 37.313 38.000 -0.567 0.000 1.072 111 I HN 0.399 nan 8.210 nan 0.000 0.417 112 H N -0.766 118.029 119.070 -0.457 0.000 2.520 112 H HA 0.154 4.711 4.556 0.001 0.000 0.279 112 H C 0.216 175.120 175.328 -0.707 0.000 0.990 112 H CA 0.834 56.516 56.048 -0.610 0.000 1.288 112 H CB 0.420 29.658 29.762 -0.874 0.000 1.446 112 H HN 0.336 nan 8.280 nan 0.000 0.538 113 H N 0.229 119.256 119.070 -0.072 0.000 2.511 113 H HA 0.140 4.697 4.556 0.001 0.000 0.228 113 H C -1.776 173.502 175.328 -0.084 0.000 1.424 113 H CA -1.702 54.315 56.048 -0.051 0.000 1.321 113 H CB 1.197 30.937 29.762 -0.037 0.000 1.720 113 H HN 0.233 nan 8.280 nan 0.000 0.512 114 P HA -0.192 nan 4.420 nan 0.000 0.215 114 P C 1.714 179.011 177.300 -0.005 0.000 1.157 114 P CA 1.588 64.666 63.100 -0.037 0.000 0.868 114 P CB 0.241 31.909 31.700 -0.053 0.000 0.788 115 S N 0.120 115.829 115.700 0.015 0.000 2.419 115 S HA -0.087 4.383 4.470 0.001 0.000 0.235 115 S C 2.172 176.781 174.600 0.015 0.000 1.019 115 S CA 1.234 59.443 58.200 0.015 0.000 0.982 115 S CB -1.292 61.920 63.200 0.020 0.000 0.789 115 S HN 0.208 nan 8.310 nan 0.000 0.490 116 A N 0.465 123.297 122.820 0.020 0.000 2.072 116 A HA 0.423 4.743 4.320 0.001 0.000 0.216 116 A C 1.259 178.844 177.584 0.002 0.000 1.156 116 A CA 0.211 52.252 52.037 0.005 0.000 0.701 116 A CB -0.320 18.676 19.000 -0.008 0.000 0.816 116 A HN 0.497 nan 8.150 nan 0.000 0.458 117 L N 2.681 123.900 121.223 -0.006 0.000 2.466 117 L HA 0.238 4.578 4.340 0.001 0.000 0.248 117 L C 0.808 177.692 176.870 0.024 0.000 1.240 117 L CA 0.127 54.959 54.840 -0.014 0.000 1.180 117 L CB -0.725 41.286 42.059 -0.079 0.000 1.413 117 L HN 0.369 nan 8.230 nan 0.000 0.406 118 T N -1.426 113.153 114.554 0.042 0.000 2.754 118 T HA 0.461 4.812 4.350 0.001 0.000 0.286 118 T C 1.537 176.296 174.700 0.097 0.000 0.997 118 T CA -0.117 62.016 62.100 0.054 0.000 0.982 118 T CB 1.040 69.932 68.868 0.040 0.000 1.027 118 T HN 0.402 nan 8.240 nan 0.000 0.529 119 A N 0.597 123.467 122.820 0.083 0.000 1.873 119 A HA -0.145 4.176 4.320 0.001 0.000 0.218 119 A C 2.267 179.896 177.584 0.075 0.000 1.193 119 A CA 2.010 54.097 52.037 0.083 0.000 0.629 119 A CB -1.189 17.833 19.000 0.037 0.000 0.826 119 A HN 0.979 nan 8.150 nan 0.000 0.447 120 E N -0.562 119.672 120.200 0.056 0.000 2.077 120 E HA -0.107 4.243 4.350 0.001 0.000 0.193 120 E C 1.967 178.613 176.600 0.077 0.000 0.989 120 E CA 1.220 57.650 56.400 0.051 0.000 0.800 120 E CB -0.290 29.431 29.700 0.036 0.000 0.746 120 E HN 0.395 nan 8.360 nan 0.000 0.452 121 V N 0.960 120.926 119.914 0.087 0.000 2.343 121 V HA -0.293 3.827 4.120 0.001 0.000 0.247 121 V C 2.273 178.462 176.094 0.159 0.000 1.051 121 V CA 2.179 64.536 62.300 0.095 0.000 1.036 121 V CB -0.670 31.192 31.823 0.065 0.000 0.654 121 V HN 0.410 nan 8.190 nan 0.000 0.451 122 H N 0.245 119.343 119.070 0.046 0.000 2.319 122 H HA -0.225 4.331 4.556 0.001 0.000 0.297 122 H C 2.259 177.634 175.328 0.079 0.000 1.097 122 H CA 1.584 57.668 56.048 0.059 0.000 1.285 122 H CB 0.069 29.858 29.762 0.045 0.000 1.368 122 H HN 0.424 nan 8.280 nan 0.000 0.495 123 A N 0.111 123.021 122.820 0.149 0.000 1.877 123 A HA -0.182 4.139 4.320 0.001 0.000 0.216 123 A C 2.613 180.272 177.584 0.126 0.000 1.186 123 A CA 1.828 53.906 52.037 0.069 0.000 0.620 123 A CB -0.862 18.147 19.000 0.015 0.000 0.822 123 A HN 0.508 nan 8.150 nan 0.000 0.443 124 S N -0.531 115.245 115.700 0.127 0.000 2.359 124 S HA -0.142 4.328 4.470 0.001 0.000 0.224 124 S C 1.823 176.544 174.600 0.202 0.000 1.035 124 S CA 1.488 59.768 58.200 0.133 0.000 1.018 124 S CB -0.417 62.842 63.200 0.099 0.000 0.876 124 S HN 0.402 nan 8.310 nan 0.000 0.448 125 L N 1.942 123.302 121.223 0.229 0.000 2.131 125 L HA -0.067 4.274 4.340 0.001 0.000 0.210 125 L C 1.821 178.897 176.870 0.344 0.000 1.092 125 L CA 1.713 56.739 54.840 0.310 0.000 0.759 125 L CB -0.847 41.369 42.059 0.261 0.000 0.903 125 L HN 0.258 nan 8.230 nan 0.000 0.435 126 D N -1.205 119.371 120.400 0.293 0.000 2.123 126 D HA -0.177 4.464 4.640 0.001 0.000 0.200 126 D C 2.140 178.550 176.300 0.184 0.000 0.976 126 D CA 1.113 55.263 54.000 0.250 0.000 0.831 126 D CB 0.140 41.078 40.800 0.229 0.000 0.974 126 D HN 0.210 nan 8.370 nan 0.000 0.469 127 K N -0.608 119.895 120.400 0.173 0.000 2.026 127 K HA -0.147 4.174 4.320 0.001 0.000 0.208 127 K C 2.031 178.724 176.600 0.156 0.000 1.048 127 K CA 1.029 57.396 56.287 0.133 0.000 0.929 127 K CB -0.382 32.192 32.500 0.122 0.000 0.713 127 K HN 0.194 nan 8.250 nan 0.000 0.439 128 F N 2.048 122.041 119.950 0.072 0.000 2.095 128 F HA -0.201 4.328 4.527 0.002 0.000 0.298 128 F C 1.802 177.628 175.800 0.043 0.000 1.104 128 F CA 1.427 59.461 58.000 0.058 0.000 1.232 128 F CB -0.352 38.707 39.000 0.099 0.000 0.987 128 F HN -0.094 nan 8.300 nan 0.000 0.475 129 L N -0.996 120.235 121.223 0.014 0.000 2.083 129 L HA -0.268 4.073 4.340 0.001 0.000 0.209 129 L C 2.768 179.551 176.870 -0.145 0.000 1.083 129 L CA 1.214 55.981 54.840 -0.121 0.000 0.752 129 L CB -0.993 41.120 42.059 0.089 0.000 0.899 129 L HN 0.365 nan 8.230 nan 0.000 0.433 130 C N -0.333 118.930 119.300 -0.062 0.000 2.450 130 C HA -0.027 4.434 4.460 0.001 0.000 0.279 130 C C 3.052 177.960 174.990 -0.137 0.000 1.335 130 C CA 0.579 59.555 59.018 -0.070 0.000 1.749 130 C CB -0.701 27.030 27.740 -0.015 0.000 1.963 130 C HN 0.576 nan 8.230 nan 0.000 0.501 131 A N -0.167 122.554 122.820 -0.166 0.000 1.873 131 A HA -0.059 4.262 4.320 0.001 0.000 0.215 131 A C 2.275 179.693 177.584 -0.277 0.000 1.186 131 A CA 2.121 54.048 52.037 -0.184 0.000 0.616 131 A CB -0.805 18.110 19.000 -0.142 0.000 0.823 131 A HN 0.383 nan 8.150 nan 0.000 0.442 132 V N 0.075 119.738 119.914 -0.418 0.000 2.343 132 V HA -0.192 3.928 4.120 0.001 0.000 0.247 132 V C 2.805 178.660 176.094 -0.398 0.000 1.051 132 V CA 1.979 64.022 62.300 -0.429 0.000 1.036 132 V CB -1.469 30.031 31.823 -0.539 0.000 0.654 132 V HN 0.615 nan 8.190 nan 0.000 0.451 133 G N -0.693 107.885 108.800 -0.371 0.000 2.422 133 G HA2 -0.234 3.727 3.960 0.001 0.000 0.218 133 G HA3 -0.234 3.727 3.960 0.001 0.000 0.218 133 G C 1.696 176.276 174.900 -0.533 0.000 1.146 133 G CA 1.499 46.288 45.100 -0.518 0.000 0.769 133 G HN 0.464 nan 8.290 nan 0.000 0.547 134 T N 0.736 115.098 114.554 -0.319 0.000 2.746 134 T HA -0.102 4.249 4.350 0.001 0.000 0.267 134 T C 2.570 177.121 174.700 -0.249 0.000 1.039 134 T CA 1.257 63.216 62.100 -0.234 0.000 1.142 134 T CB -0.229 68.548 68.868 -0.151 0.000 0.866 134 T HN 0.065 nan 8.240 nan 0.000 0.444 135 V N 1.470 121.228 119.914 -0.260 0.000 2.427 135 V HA -0.048 4.072 4.120 0.001 0.000 0.248 135 V C 2.309 178.239 176.094 -0.274 0.000 1.051 135 V CA 1.334 63.499 62.300 -0.225 0.000 1.048 135 V CB -0.577 31.130 31.823 -0.194 0.000 0.666 135 V HN 0.458 nan 8.190 nan 0.000 0.456 136 L N 0.543 121.516 121.223 -0.417 0.000 2.552 136 L HA -0.036 4.305 4.340 0.001 0.000 0.227 136 L C 2.151 178.759 176.870 -0.435 0.000 1.146 136 L CA 1.511 56.081 54.840 -0.450 0.000 0.858 136 L CB -0.535 41.133 42.059 -0.651 0.000 0.969 136 L HN 0.595 nan 8.230 nan 0.000 0.451 137 T N -5.655 108.646 114.554 -0.423 0.000 3.003 137 T HA 0.254 4.605 4.350 0.001 0.000 0.261 137 T C 1.856 176.455 174.700 -0.168 0.000 1.003 137 T CA 0.409 62.397 62.100 -0.186 0.000 0.917 137 T CB 0.428 69.327 68.868 0.051 0.000 1.084 137 T HN 0.117 nan 8.240 nan 0.000 0.522 138 A N 3.395 126.102 122.820 -0.188 0.000 1.929 138 A HA -0.299 4.022 4.320 0.001 0.000 0.221 138 A C 2.328 179.844 177.584 -0.113 0.000 1.211 138 A CA 2.453 54.416 52.037 -0.124 0.000 0.657 138 A CB -0.950 17.972 19.000 -0.130 0.000 0.827 138 A HN 0.497 nan 8.150 nan 0.000 0.462 139 K N 0.052 120.320 120.400 -0.220 0.000 2.059 139 K HA -0.228 4.093 4.320 0.001 0.000 0.212 139 K C 1.706 178.257 176.600 -0.081 0.000 1.050 139 K CA 2.422 58.589 56.287 -0.201 0.000 0.927 139 K CB -0.590 31.727 32.500 -0.306 0.000 0.714 139 K HN 0.831 nan 8.250 nan 0.000 0.447 140 Y N 0.461 120.750 120.300 -0.018 0.000 2.458 140 Y HA 0.277 4.828 4.550 0.001 0.000 0.256 140 Y C 0.801 176.689 175.900 -0.019 0.000 1.159 140 Y CA -1.225 56.868 58.100 -0.011 0.000 1.261 140 Y CB -0.065 38.397 38.460 0.004 0.000 1.119 140 Y HN -0.076 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.663 120.500 0.271 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.176 56.100 0.126 0.000 0.921 141 R CB 0.000 30.345 30.300 0.075 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535