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 2v7n_1_G DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSLSPGERAT LScRASQXXS VSSXXXXXNY LAWYQQKPGQ DATA SEQUENCE APRLLIYDXX XXXXXXSSSR ATGVPARFSG SGSGXXTDFT LTISSLEPED DATA SEQUENCE FAVYYcHQYS DXXXXXXXXX XXXXXXXXXX XXXXISPTFG QGTKVEIKRT DATA SEQUENCE VAAPSVFIFP PSDEQLKSGT ASVVcLLNNF YPREAKVQWK VDNALQSGNS DATA SEQUENCE QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ GLSSPVTKSF DATA SEQUENCE NR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.012 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.808 40.800 0.014 0.000 0.688 2 I N 1.558 122.131 120.570 0.006 0.000 2.291 2 I HA 0.266 4.435 4.170 -0.001 0.000 0.290 2 I C 0.232 176.358 176.117 0.015 0.000 1.050 2 I CA -0.852 60.450 61.300 0.003 0.000 1.245 2 I CB 1.229 39.218 38.000 -0.019 0.000 1.405 2 I HN -0.194 nan 8.210 nan 0.000 0.478 3 V N 7.753 127.684 119.914 0.028 0.000 2.470 3 V HA 0.153 4.272 4.120 -0.001 0.000 0.276 3 V C 0.387 176.509 176.094 0.047 0.000 1.040 3 V CA -0.149 62.176 62.300 0.042 0.000 1.008 3 V CB 0.770 32.620 31.823 0.045 0.000 0.990 3 V HN 0.480 nan 8.190 nan 0.000 0.477 4 L N 5.072 126.328 121.223 0.055 0.000 2.282 4 L HA 0.516 4.856 4.340 -0.001 0.000 0.288 4 L C 0.117 177.038 176.870 0.085 0.000 1.033 4 L CA -0.109 54.766 54.840 0.058 0.000 0.807 4 L CB 1.662 43.739 42.059 0.029 0.000 1.209 4 L HN 0.599 nan 8.230 nan 0.000 0.423 5 T N 2.767 117.377 114.554 0.094 0.000 2.786 5 T HA 0.347 4.696 4.350 -0.001 0.000 0.283 5 T C -0.365 174.411 174.700 0.127 0.000 0.992 5 T CA -0.597 61.565 62.100 0.104 0.000 0.954 5 T CB 1.523 70.444 68.868 0.089 0.000 0.934 5 T HN 0.466 nan 8.240 nan 0.000 0.440 6 Q N 1.660 121.545 119.800 0.141 0.000 2.241 6 Q HA 0.684 5.024 4.340 -0.001 0.000 0.254 6 Q C -0.584 175.507 176.000 0.152 0.000 0.917 6 Q CA -0.608 55.302 55.803 0.178 0.000 0.919 6 Q CB 1.691 30.550 28.738 0.202 0.000 1.237 6 Q HN 0.505 nan 8.270 nan 0.000 0.434 7 S N 2.217 118.014 115.700 0.161 0.000 2.541 7 S HA 0.594 5.063 4.470 -0.001 0.000 0.280 7 S C -2.455 172.213 174.600 0.114 0.000 1.112 7 S CA -1.062 57.210 58.200 0.120 0.000 0.925 7 S CB 1.812 65.071 63.200 0.100 0.000 1.067 7 S HN 0.464 nan 8.310 nan 0.000 0.479 8 P HA 0.394 nan 4.420 nan 0.000 0.293 8 P C 0.371 177.724 177.300 0.088 0.000 1.304 8 P CA -0.387 62.760 63.100 0.078 0.000 0.767 8 P CB 0.570 32.307 31.700 0.062 0.000 1.247 9 A N -0.304 122.562 122.820 0.076 0.000 1.898 9 A HA 0.039 4.358 4.320 -0.001 0.000 0.216 9 A C 0.910 178.542 177.584 0.081 0.000 1.181 9 A CA 1.604 53.687 52.037 0.076 0.000 0.620 9 A CB -1.180 17.857 19.000 0.061 0.000 0.819 9 A HN 0.616 nan 8.150 nan 0.000 0.442 10 T N -0.594 114.007 114.554 0.078 0.000 2.893 10 T HA 0.561 4.910 4.350 -0.001 0.000 0.293 10 T C -1.497 173.260 174.700 0.096 0.000 1.027 10 T CA -0.395 61.761 62.100 0.094 0.000 0.988 10 T CB 1.736 70.655 68.868 0.085 0.000 1.043 10 T HN 0.019 nan 8.240 nan 0.000 0.461 11 L N 2.576 123.870 121.223 0.119 0.000 2.319 11 L HA 0.572 4.911 4.340 -0.001 0.000 0.281 11 L C -0.301 176.672 176.870 0.172 0.000 1.005 11 L CA -0.247 54.662 54.840 0.115 0.000 0.828 11 L CB 1.564 43.672 42.059 0.082 0.000 1.227 11 L HN 0.645 nan 8.230 nan 0.000 0.415 12 S N 5.883 121.683 115.700 0.167 0.000 2.420 12 S HA 0.818 5.287 4.470 -0.001 0.000 0.313 12 S C -0.479 174.237 174.600 0.193 0.000 1.079 12 S CA -0.413 57.918 58.200 0.219 0.000 1.104 12 S CB 0.378 63.721 63.200 0.238 0.000 0.969 12 S HN 0.414 nan 8.310 nan 0.000 0.471 13 L N 1.530 122.896 121.223 0.237 0.000 2.479 13 L HA 0.596 4.936 4.340 -0.001 0.000 0.255 13 L C -0.326 176.685 176.870 0.234 0.000 1.026 13 L CA -0.875 54.095 54.840 0.217 0.000 0.842 13 L CB 2.272 44.457 42.059 0.210 0.000 1.444 13 L HN 0.407 nan 8.230 nan 0.000 0.409 14 S N 0.301 116.100 115.700 0.165 0.000 2.608 14 S HA 0.575 5.045 4.470 -0.001 0.000 0.291 14 S C -2.591 172.152 174.600 0.239 0.000 1.146 14 S CA -1.296 56.982 58.200 0.129 0.000 1.043 14 S CB 1.416 64.640 63.200 0.040 0.000 1.037 14 S HN 0.317 nan 8.310 nan 0.000 0.520 15 P HA 0.195 nan 4.420 nan 0.000 0.267 15 P C 1.019 178.368 177.300 0.082 0.000 1.201 15 P CA 0.956 64.179 63.100 0.204 0.000 0.775 15 P CB 0.124 31.922 31.700 0.163 0.000 0.854 16 G N 0.361 109.180 108.800 0.032 0.000 2.225 16 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.254 16 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.254 16 G C 0.115 175.005 174.900 -0.016 0.000 0.988 16 G CA -0.153 44.946 45.100 -0.001 0.000 0.625 16 G HN 0.569 nan 8.290 nan 0.000 0.527 17 E N 0.248 120.446 120.200 -0.003 0.000 2.283 17 E HA 0.449 4.798 4.350 -0.001 0.000 0.267 17 E C 0.466 177.025 176.600 -0.067 0.000 1.045 17 E CA -0.861 55.529 56.400 -0.017 0.000 0.884 17 E CB 1.093 30.806 29.700 0.022 0.000 1.106 17 E HN 0.331 nan 8.360 nan 0.000 0.408 18 R N 0.876 121.334 120.500 -0.071 0.000 2.390 18 R HA 0.404 4.744 4.340 -0.001 0.000 0.291 18 R C -1.241 174.989 176.300 -0.116 0.000 1.070 18 R CA -0.124 55.911 56.100 -0.108 0.000 1.014 18 R CB 0.723 30.970 30.300 -0.088 0.000 1.007 18 R HN 0.464 nan 8.270 nan 0.000 0.466 19 A N 3.163 125.876 122.820 -0.179 0.000 2.331 19 A HA 0.492 4.812 4.320 -0.001 0.000 0.320 19 A C -1.019 176.442 177.584 -0.204 0.000 1.138 19 A CA -0.600 51.327 52.037 -0.184 0.000 0.790 19 A CB 1.896 20.745 19.000 -0.251 0.000 1.206 19 A HN 0.709 nan 8.150 nan 0.000 0.470 20 T N 3.152 117.616 114.554 -0.151 0.000 2.864 20 T HA 0.521 4.870 4.350 -0.001 0.000 0.299 20 T C -0.891 173.738 174.700 -0.118 0.000 1.011 20 T CA -0.144 61.870 62.100 -0.142 0.000 0.975 20 T CB 0.369 69.186 68.868 -0.084 0.000 0.962 20 T HN 0.363 nan 8.240 nan 0.000 0.448 21 L N 2.506 123.620 121.223 -0.182 0.000 2.307 21 L HA 0.596 4.936 4.340 -0.001 0.000 0.284 21 L C 0.485 177.395 176.870 0.067 0.000 1.023 21 L CA -0.228 54.558 54.840 -0.091 0.000 0.810 21 L CB 1.873 43.811 42.059 -0.201 0.000 1.231 21 L HN 0.516 nan 8.230 nan 0.000 0.423 22 S N 1.020 116.842 115.700 0.204 0.000 2.525 22 S HA 0.546 5.016 4.470 -0.001 0.000 0.290 22 S C -0.881 173.978 174.600 0.432 0.000 1.152 22 S CA -0.489 57.887 58.200 0.293 0.000 1.072 22 S CB 1.221 64.526 63.200 0.175 0.000 1.027 22 S HN 0.707 nan 8.310 nan 0.000 0.500 23 c N 5.152 124.030 118.600 0.463 0.000 2.381 23 c HA 0.597 5.167 4.570 -0.001 0.000 0.328 23 c C -0.398 173.861 174.090 0.282 0.000 1.190 23 c CA -0.645 55.861 56.329 0.294 0.000 1.369 23 c CB -0.006 42.532 42.510 0.048 0.000 2.029 23 c HN 0.919 nan 8.230 nan 0.000 0.448 24 R N 3.864 124.481 120.500 0.194 0.000 2.445 24 R HA 0.718 5.058 4.340 -0.001 0.000 0.308 24 R C -0.326 176.062 176.300 0.146 0.000 0.961 24 R CA -0.120 56.083 56.100 0.171 0.000 0.862 24 R CB 1.833 32.199 30.300 0.111 0.000 1.144 24 R HN 0.882 nan 8.270 nan 0.000 0.447 25 A N 1.473 124.397 122.820 0.172 0.000 2.303 25 A HA 0.271 4.590 4.320 -0.001 0.000 0.317 25 A C 0.878 178.511 177.584 0.082 0.000 1.149 25 A CA -0.496 51.619 52.037 0.129 0.000 0.822 25 A CB 1.105 20.219 19.000 0.189 0.000 1.131 25 A HN 0.866 nan 8.150 nan 0.000 0.493 26 S N 0.458 116.192 115.700 0.056 0.000 2.496 26 S HA 0.100 4.570 4.470 -0.001 0.000 0.224 26 S C 0.569 175.188 174.600 0.031 0.000 0.996 26 S CA 0.688 58.912 58.200 0.040 0.000 0.927 26 S CB -0.408 62.812 63.200 0.033 0.000 0.774 26 S HN 0.855 nan 8.310 nan 0.000 0.524 31 V N 4.016 123.995 119.914 0.109 0.000 2.320 31 V HA 0.406 4.525 4.120 -0.001 0.000 0.265 31 V C 0.858 176.947 176.094 -0.008 0.000 1.048 31 V CA -0.408 61.922 62.300 0.049 0.000 0.865 31 V CB 0.829 32.699 31.823 0.078 0.000 1.043 31 V HN 0.867 nan 8.190 nan 0.000 0.474 32 S N 5.026 120.674 115.700 -0.087 0.000 2.575 32 S HA 0.232 4.702 4.470 -0.001 0.000 0.295 32 S C 0.604 175.069 174.600 -0.225 0.000 1.267 32 S CA 0.673 58.788 58.200 -0.142 0.000 1.074 32 S CB -0.236 62.859 63.200 -0.175 0.000 0.829 32 S HN 1.107 nan 8.310 nan 0.000 0.497 40 Y N 1.504 121.570 120.300 -0.390 0.000 2.603 40 Y HA 0.386 4.935 4.550 -0.001 0.000 0.341 40 Y C 0.165 175.342 175.900 -1.206 0.000 1.272 40 Y CA -0.411 57.142 58.100 -0.910 0.000 1.891 40 Y CB -0.283 37.583 38.460 -0.991 0.000 1.910 40 Y HN 0.197 nan 8.280 nan 0.000 0.432 41 L N 1.231 122.111 121.223 -0.571 0.000 2.386 41 L HA 0.907 5.247 4.340 -0.001 0.000 0.271 41 L C -0.792 176.017 176.870 -0.102 0.000 0.993 41 L CA -0.474 54.068 54.840 -0.497 0.000 0.819 41 L CB 1.576 43.096 42.059 -0.898 0.000 1.294 41 L HN 0.262 nan 8.230 nan 0.000 0.414 42 A N 3.087 125.875 122.820 -0.053 0.000 2.386 42 A HA 0.838 5.158 4.320 -0.001 0.000 0.308 42 A C -2.138 175.309 177.584 -0.230 0.000 1.128 42 A CA -0.487 51.544 52.037 -0.009 0.000 0.789 42 A CB 0.950 19.991 19.000 0.068 0.000 1.325 42 A HN 0.712 nan 8.150 nan 0.000 0.437 43 W N -0.382 120.820 121.300 -0.164 0.000 2.702 43 W HA 0.674 5.333 4.660 -0.001 0.000 0.331 43 W C -1.283 175.040 176.519 -0.327 0.000 1.049 43 W CA 0.061 57.376 57.345 -0.050 0.000 1.230 43 W CB 1.536 31.037 29.460 0.068 0.000 1.408 43 W HN 0.605 nan 8.180 nan 0.000 0.492 44 Y N 0.824 121.423 120.300 0.497 0.000 2.536 44 Y HA 0.404 4.954 4.550 -0.001 0.000 0.347 44 Y C -0.038 176.020 175.900 0.262 0.000 1.000 44 Y CA -1.443 56.850 58.100 0.321 0.000 1.051 44 Y CB 1.988 40.608 38.460 0.265 0.000 1.259 44 Y HN 0.301 nan 8.280 nan 0.000 0.468 45 Q N 2.286 122.205 119.800 0.198 0.000 2.282 45 Q HA 0.430 4.770 4.340 -0.001 0.000 0.260 45 Q C -1.509 174.464 176.000 -0.046 0.000 0.964 45 Q CA -0.794 54.904 55.803 -0.175 0.000 0.880 45 Q CB 1.840 30.426 28.738 -0.253 0.000 1.286 45 Q HN 0.810 nan 8.270 nan 0.000 0.445 46 Q N 3.101 122.842 119.800 -0.098 0.000 2.285 46 Q HA 0.378 4.717 4.340 -0.001 0.000 0.269 46 Q C -1.627 174.356 176.000 -0.028 0.000 1.030 46 Q CA -0.548 55.259 55.803 0.007 0.000 0.788 46 Q CB 1.815 30.642 28.738 0.148 0.000 1.266 46 Q HN 0.545 nan 8.270 nan 0.000 0.438 47 K N 3.142 123.537 120.400 -0.009 0.000 2.123 47 K HA 0.528 4.848 4.320 -0.001 0.000 0.248 47 K C -2.523 174.090 176.600 0.023 0.000 0.969 47 K CA -2.025 54.267 56.287 0.009 0.000 0.882 47 K CB 1.171 33.679 32.500 0.014 0.000 1.080 47 K HN 0.391 nan 8.250 nan 0.000 0.441 48 P HA -0.042 nan 4.420 nan 0.000 0.264 48 P C 0.450 177.762 177.300 0.019 0.000 1.193 48 P CA 0.904 64.024 63.100 0.032 0.000 0.763 48 P CB 0.453 32.176 31.700 0.039 0.000 0.810 49 G N 1.944 110.751 108.800 0.012 0.000 2.205 49 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.261 49 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.261 49 G C 0.089 174.985 174.900 -0.006 0.000 0.980 49 G CA -0.004 45.097 45.100 0.002 0.000 0.632 49 G HN 0.578 nan 8.290 nan 0.000 0.533 50 Q N -0.219 119.578 119.800 -0.004 0.000 2.418 50 Q HA 0.790 5.129 4.340 -0.001 0.000 0.276 50 Q C 0.329 176.316 176.000 -0.022 0.000 1.081 50 Q CA -0.417 55.379 55.803 -0.012 0.000 0.864 50 Q CB 1.705 30.440 28.738 -0.006 0.000 1.384 50 Q HN 0.747 nan 8.270 nan 0.000 0.467 51 A N 1.103 123.904 122.820 -0.031 0.000 2.332 51 A HA 0.517 4.837 4.320 -0.001 0.000 0.258 51 A C -2.235 175.327 177.584 -0.036 0.000 1.087 51 A CA -1.090 50.916 52.037 -0.052 0.000 0.802 51 A CB -0.489 18.477 19.000 -0.056 0.000 1.042 51 A HN 0.409 nan 8.150 nan 0.000 0.489 52 P HA 0.275 nan 4.420 nan 0.000 0.270 52 P C -0.502 176.836 177.300 0.064 0.000 1.223 52 P CA -0.020 63.078 63.100 -0.003 0.000 0.785 52 P CB 0.397 32.002 31.700 -0.158 0.000 0.923 53 R N 2.133 122.727 120.500 0.155 0.000 2.532 53 R HA 0.409 4.748 4.340 -0.001 0.000 0.297 53 R C -1.107 175.320 176.300 0.210 0.000 0.984 53 R CA -1.037 55.146 56.100 0.139 0.000 0.884 53 R CB 0.717 31.039 30.300 0.037 0.000 1.182 53 R HN 0.310 nan 8.270 nan 0.000 0.442 54 L N 5.246 126.580 121.223 0.184 0.000 2.499 54 L HA 0.076 4.415 4.340 -0.001 0.000 0.273 54 L C -0.041 176.794 176.870 -0.060 0.000 1.195 54 L CA 0.789 55.633 54.840 0.007 0.000 0.882 54 L CB 0.678 42.740 42.059 0.005 0.000 1.133 54 L HN 0.854 nan 8.230 nan 0.000 0.483 55 L N 4.919 126.081 121.223 -0.102 0.000 2.519 55 L HA 0.315 4.655 4.340 -0.001 0.000 0.194 55 L C -0.106 176.765 176.870 0.002 0.000 1.072 55 L CA -0.047 54.730 54.840 -0.105 0.000 0.845 55 L CB 0.124 42.103 42.059 -0.134 0.000 1.138 55 L HN 0.414 nan 8.230 nan 0.000 0.487 56 I N -0.410 120.202 120.570 0.071 0.000 2.686 56 I HA 0.333 4.502 4.170 -0.001 0.000 0.295 56 I C -1.105 175.117 176.117 0.174 0.000 1.114 56 I CA -0.688 60.686 61.300 0.123 0.000 1.038 56 I CB 1.876 39.998 38.000 0.204 0.000 1.238 56 I HN 0.026 nan 8.210 nan 0.000 0.420 57 Y N 1.695 122.017 120.300 0.036 0.000 2.638 57 Y HA 0.721 5.271 4.550 -0.001 0.000 0.339 57 Y C -0.435 175.510 175.900 0.074 0.000 1.084 57 Y CA -1.240 56.882 58.100 0.037 0.000 1.068 57 Y CB 0.605 39.042 38.460 -0.037 0.000 1.294 57 Y HN 0.641 nan 8.280 nan 0.000 0.480 68 S N 0.648 116.369 115.700 0.034 0.000 2.817 68 S HA 0.437 4.906 4.470 -0.001 0.000 0.262 68 S C -0.163 174.371 174.600 -0.110 0.000 1.051 68 S CA 0.022 58.222 58.200 0.001 0.000 1.185 68 S CB 0.676 63.891 63.200 0.025 0.000 1.152 68 S HN 0.305 nan 8.310 nan 0.000 0.653 69 S N 2.219 117.740 115.700 -0.297 0.000 2.499 69 S HA 0.509 4.978 4.470 -0.001 0.000 0.279 69 S C -0.214 174.170 174.600 -0.360 0.000 1.219 69 S CA -0.684 57.252 58.200 -0.441 0.000 1.062 69 S CB 1.330 64.004 63.200 -0.876 0.000 0.978 69 S HN 0.483 nan 8.310 nan 0.000 0.489 70 R N 1.608 122.025 120.500 -0.138 0.000 2.438 70 R HA 0.492 4.831 4.340 -0.001 0.000 0.287 70 R C 0.296 176.646 176.300 0.085 0.000 1.077 70 R CA -0.229 55.863 56.100 -0.013 0.000 1.034 70 R CB 0.337 30.649 30.300 0.019 0.000 0.993 70 R HN 0.810 nan 8.270 nan 0.000 0.459 71 A N 2.927 125.830 122.820 0.137 0.000 2.366 71 A HA 0.177 4.496 4.320 -0.001 0.000 0.249 71 A C -0.106 177.535 177.584 0.094 0.000 1.084 71 A CA -0.261 51.886 52.037 0.183 0.000 0.794 71 A CB 0.362 19.425 19.000 0.105 0.000 1.034 71 A HN 0.789 nan 8.150 nan 0.000 0.491 72 T N 0.881 115.482 114.554 0.080 0.000 2.946 72 T HA 0.367 4.716 4.350 -0.001 0.000 0.312 72 T C 1.592 176.309 174.700 0.028 0.000 1.066 72 T CA 1.641 63.769 62.100 0.047 0.000 1.138 72 T CB 0.261 69.147 68.868 0.030 0.000 1.014 72 T HN 2.064 nan 8.240 nan 0.000 0.544 73 G N 1.857 110.674 108.800 0.028 0.000 2.220 73 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.269 73 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.269 73 G C 0.336 175.249 174.900 0.021 0.000 0.977 73 G CA 0.163 45.276 45.100 0.022 0.000 0.634 73 G HN 0.789 nan 8.290 nan 0.000 0.539 74 V N 3.437 123.360 119.914 0.015 0.000 2.508 74 V HA 0.358 4.478 4.120 -0.001 0.000 0.281 74 V C -0.974 175.169 176.094 0.082 0.000 1.041 74 V CA -1.110 61.191 62.300 0.001 0.000 1.016 74 V CB 1.101 32.889 31.823 -0.058 0.000 0.984 74 V HN 0.207 nan 8.190 nan 0.000 0.478 75 P HA 0.008 nan 4.420 nan 0.000 0.267 75 P C 0.530 177.943 177.300 0.188 0.000 1.201 75 P CA 0.079 63.289 63.100 0.184 0.000 0.775 75 P CB 0.604 32.458 31.700 0.257 0.000 0.854 76 A N 3.171 126.048 122.820 0.096 0.000 2.172 76 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 76 A C 1.970 179.569 177.584 0.024 0.000 1.154 76 A CA 1.200 53.270 52.037 0.056 0.000 0.701 76 A CB -0.827 18.187 19.000 0.023 0.000 0.789 76 A HN 0.679 nan 8.150 nan 0.000 0.465 77 R N -1.775 118.721 120.500 -0.008 0.000 2.236 77 R HA 0.089 4.428 4.340 -0.001 0.000 0.208 77 R C -0.487 175.653 176.300 -0.266 0.000 1.036 77 R CA 0.181 56.184 56.100 -0.162 0.000 1.001 77 R CB -0.408 29.742 30.300 -0.249 0.000 0.896 77 R HN 0.330 nan 8.270 nan 0.000 0.464 78 F N 2.612 122.512 119.950 -0.082 0.000 2.445 78 F HA 0.221 4.748 4.527 -0.001 0.000 0.359 78 F C 0.454 176.187 175.800 -0.111 0.000 1.101 78 F CA -0.147 57.784 58.000 -0.115 0.000 1.177 78 F CB 1.331 40.287 39.000 -0.074 0.000 1.110 78 F HN 0.094 nan 8.300 nan 0.000 0.522 79 S N 1.900 117.592 115.700 -0.015 0.000 2.564 79 S HA 0.899 5.368 4.470 -0.001 0.000 0.274 79 S C -0.621 173.932 174.600 -0.078 0.000 1.124 79 S CA -0.843 57.341 58.200 -0.027 0.000 0.869 79 S CB 1.761 64.939 63.200 -0.037 0.000 1.105 79 S HN 0.840 nan 8.310 nan 0.000 0.472 80 G N 0.595 109.380 108.800 -0.026 0.000 2.448 80 G HA2 0.729 4.688 3.960 -0.001 0.000 0.324 80 G HA3 0.729 4.688 3.960 -0.001 0.000 0.324 80 G C -0.554 174.396 174.900 0.083 0.000 1.203 80 G CA -0.465 44.648 45.100 0.022 0.000 0.954 80 G HN 1.553 nan 8.290 nan 0.000 0.480 81 S N -0.611 115.180 115.700 0.151 0.000 2.688 81 S HA 0.943 5.412 4.470 -0.001 0.000 0.275 81 S C -0.062 174.666 174.600 0.214 0.000 1.175 81 S CA -0.085 58.198 58.200 0.138 0.000 0.818 81 S CB 1.554 64.786 63.200 0.054 0.000 1.157 81 S HN 2.617 nan 8.310 nan 0.000 0.482 82 G N -0.095 108.761 108.800 0.093 0.000 2.629 82 G HA2 0.444 4.403 3.960 -0.001 0.000 0.686 82 G HA3 0.444 4.403 3.960 -0.001 0.000 0.686 82 G C -0.520 174.292 174.900 -0.146 0.000 1.232 82 G CA -0.062 44.990 45.100 -0.081 0.000 0.803 82 G HN 2.348 nan 8.290 nan 0.000 0.638 83 S N -0.430 115.005 115.700 -0.443 0.000 2.567 83 S HA 1.074 5.544 4.470 -0.001 0.000 0.270 83 S C 0.581 174.944 174.600 -0.396 0.000 1.152 83 S CA 0.548 58.576 58.200 -0.288 0.000 0.835 83 S CB 1.401 64.591 63.200 -0.017 0.000 1.115 83 S HN 3.299 nan 8.310 nan 0.000 0.459 88 D N 0.732 120.865 120.400 -0.445 0.000 2.471 88 D HA 0.686 5.326 4.640 -0.001 0.000 0.245 88 D C -1.316 174.704 176.300 -0.466 0.000 1.116 88 D CA -0.206 53.628 54.000 -0.277 0.000 0.853 88 D CB 0.815 41.515 40.800 -0.166 0.000 1.123 88 D HN 0.244 nan 8.370 nan 0.000 0.540 89 F N 0.720 120.747 119.950 0.129 0.000 2.577 89 F HA 0.640 5.166 4.527 -0.001 0.000 0.318 89 F C 0.470 176.458 175.800 0.313 0.000 1.065 89 F CA -0.694 57.432 58.000 0.211 0.000 0.929 89 F CB 2.453 41.590 39.000 0.228 0.000 1.237 89 F HN -0.034 nan 8.300 nan 0.000 0.468 90 T N 2.665 117.496 114.554 0.462 0.000 2.912 90 T HA 0.520 4.870 4.350 -0.001 0.000 0.299 90 T C -1.789 172.891 174.700 -0.034 0.000 1.052 90 T CA -0.500 61.745 62.100 0.242 0.000 0.996 90 T CB 1.883 70.798 68.868 0.079 0.000 1.070 90 T HN 0.438 nan 8.240 nan 0.000 0.465 91 L N 3.020 123.899 121.223 -0.573 0.000 2.287 91 L HA 0.683 5.022 4.340 -0.001 0.000 0.287 91 L C -0.414 176.137 176.870 -0.532 0.000 1.022 91 L CA 0.193 54.446 54.840 -0.977 0.000 0.814 91 L CB 1.282 42.151 42.059 -1.983 0.000 1.217 91 L HN 0.604 nan 8.230 nan 0.000 0.420 92 T N 6.621 120.954 114.554 -0.368 0.000 2.797 92 T HA 0.580 4.930 4.350 -0.001 0.000 0.279 92 T C -0.102 174.392 174.700 -0.343 0.000 0.991 92 T CA -0.087 61.839 62.100 -0.290 0.000 0.979 92 T CB 0.757 69.510 68.868 -0.191 0.000 0.943 92 T HN 0.435 nan 8.240 nan 0.000 0.444 93 I N 3.145 123.474 120.570 -0.401 0.000 2.330 93 I HA 0.177 4.346 4.170 -0.001 0.000 0.286 93 I C 1.571 177.468 176.117 -0.367 0.000 1.025 93 I CA -0.532 60.448 61.300 -0.533 0.000 1.197 93 I CB 1.453 39.040 38.000 -0.688 0.000 1.358 93 I HN 0.730 nan 8.210 nan 0.000 0.467 94 S N 2.890 118.404 115.700 -0.310 0.000 2.402 94 S HA -0.078 4.392 4.470 -0.001 0.000 0.229 94 S C 0.885 175.379 174.600 -0.176 0.000 1.021 94 S CA 0.462 58.542 58.200 -0.201 0.000 0.974 94 S CB 0.029 63.136 63.200 -0.154 0.000 0.800 94 S HN 0.618 nan 8.310 nan 0.000 0.484 95 S N 0.153 115.727 115.700 -0.209 0.000 2.653 95 S HA 0.484 4.953 4.470 -0.001 0.000 0.268 95 S C -0.803 173.677 174.600 -0.200 0.000 1.153 95 S CA -0.889 57.215 58.200 -0.159 0.000 1.036 95 S CB 0.357 63.494 63.200 -0.106 0.000 1.103 95 S HN 0.384 nan 8.310 nan 0.000 0.466 96 L N 4.249 125.355 121.223 -0.195 0.000 2.490 96 L HA 0.358 4.697 4.340 -0.001 0.000 0.274 96 L C 0.729 177.525 176.870 -0.124 0.000 1.201 96 L CA 0.065 54.752 54.840 -0.255 0.000 0.869 96 L CB 0.369 42.249 42.059 -0.299 0.000 1.123 96 L HN 0.617 nan 8.230 nan 0.000 0.484 97 E N 3.815 123.942 120.200 -0.121 0.000 2.232 97 E HA 0.258 4.607 4.350 -0.001 0.000 0.265 97 E C -1.759 174.908 176.600 0.112 0.000 1.001 97 E CA -1.972 54.434 56.400 0.011 0.000 0.870 97 E CB 1.092 30.803 29.700 0.019 0.000 1.175 97 E HN 0.263 nan 8.360 nan 0.000 0.407 98 P HA -0.172 nan 4.420 nan 0.000 0.218 98 P C 0.944 178.418 177.300 0.291 0.000 1.148 98 P CA 1.266 64.554 63.100 0.313 0.000 0.822 98 P CB 0.245 32.041 31.700 0.159 0.000 0.784 99 E N -0.806 119.495 120.200 0.169 0.000 2.516 99 E HA -0.120 4.230 4.350 -0.001 0.000 0.199 99 E C 0.287 176.982 176.600 0.159 0.000 1.069 99 E CA 0.854 57.344 56.400 0.150 0.000 0.876 99 E CB -0.638 29.132 29.700 0.117 0.000 0.843 99 E HN 0.271 nan 8.360 nan 0.000 0.530 100 D N 0.277 120.736 120.400 0.097 0.000 2.360 100 D HA 0.089 4.729 4.640 -0.001 0.000 0.210 100 D C -0.393 175.912 176.300 0.008 0.000 1.047 100 D CA -0.014 54.032 54.000 0.077 0.000 0.854 100 D CB -0.158 40.567 40.800 -0.124 0.000 0.936 100 D HN 0.103 nan 8.370 nan 0.000 0.514 101 F N 1.435 121.490 119.950 0.175 0.000 2.471 101 F HA 0.445 4.971 4.527 -0.001 0.000 0.365 101 F C 0.918 176.801 175.800 0.138 0.000 1.095 101 F CA -0.191 57.909 58.000 0.167 0.000 1.174 101 F CB 0.637 39.698 39.000 0.102 0.000 1.105 101 F HN -0.165 nan 8.300 nan 0.000 0.535 102 A N 1.997 124.976 122.820 0.265 0.000 2.483 102 A HA 0.705 5.024 4.320 -0.001 0.000 0.294 102 A C -1.621 175.966 177.584 0.005 0.000 1.077 102 A CA -0.841 51.225 52.037 0.049 0.000 0.633 102 A CB 0.433 19.336 19.000 -0.161 0.000 1.318 102 A HN 0.278 nan 8.150 nan 0.000 0.455 103 V N 0.127 119.962 119.914 -0.130 0.000 2.617 103 V HA 0.551 4.670 4.120 -0.001 0.000 0.298 103 V C -1.107 174.779 176.094 -0.346 0.000 1.048 103 V CA -0.092 62.126 62.300 -0.138 0.000 0.964 103 V CB 1.101 32.821 31.823 -0.172 0.000 1.004 103 V HN 0.680 nan 8.190 nan 0.000 0.466 104 Y N 2.555 122.797 120.300 -0.096 0.000 2.361 104 Y HA 0.615 5.164 4.550 -0.001 0.000 0.337 104 Y C -0.690 175.257 175.900 0.078 0.000 0.965 104 Y CA -0.575 57.587 58.100 0.103 0.000 1.091 104 Y CB 1.708 40.290 38.460 0.203 0.000 1.182 104 Y HN 0.513 nan 8.280 nan 0.000 0.450 105 Y N 2.077 122.685 120.300 0.514 0.000 2.393 105 Y HA 0.538 5.087 4.550 -0.001 0.000 0.341 105 Y C 0.299 176.436 175.900 0.395 0.000 0.988 105 Y CA -1.340 57.014 58.100 0.423 0.000 1.078 105 Y CB 1.249 39.911 38.460 0.337 0.000 1.203 105 Y HN 0.728 nan 8.280 nan 0.000 0.453 106 c N 1.063 119.787 118.600 0.208 0.000 2.351 106 c HA 0.833 5.402 4.570 -0.001 0.000 0.359 106 c C -0.512 173.619 174.090 0.068 0.000 1.193 106 c CA -0.643 55.486 56.329 -0.333 0.000 2.270 106 c CB 0.659 42.577 42.510 -0.987 0.000 2.369 106 c HN 0.989 nan 8.230 nan 0.000 0.553 107 H N 1.055 119.987 119.070 -0.230 0.000 3.179 107 H HA 0.497 5.053 4.556 -0.001 0.000 0.331 107 H C -0.985 174.206 175.328 -0.228 0.000 1.013 107 H CA -0.026 55.852 56.048 -0.282 0.000 1.430 107 H CB 0.917 30.613 29.762 -0.112 0.000 1.895 107 H HN 0.900 nan 8.280 nan 0.000 0.468 108 Q N 3.637 123.160 119.800 -0.462 0.000 2.241 108 Q HA 0.338 4.678 4.340 -0.001 0.000 0.254 108 Q C -1.180 174.519 176.000 -0.502 0.000 0.917 108 Q CA -0.638 54.865 55.803 -0.500 0.000 0.919 108 Q CB 1.116 29.657 28.738 -0.328 0.000 1.237 108 Q HN 0.707 nan 8.270 nan 0.000 0.434 109 Y N 0.225 120.247 120.300 -0.464 0.000 2.666 109 Y HA 0.433 4.983 4.550 -0.001 0.000 0.264 109 Y C 0.515 176.440 175.900 0.041 0.000 1.054 109 Y CA -0.389 57.562 58.100 -0.248 0.000 1.121 109 Y CB -0.059 38.224 38.460 -0.295 0.000 1.190 109 Y HN 0.686 nan 8.280 nan 0.000 0.587 110 S N -1.293 114.309 115.700 -0.164 0.000 2.548 110 S HA 0.162 4.631 4.470 -0.001 0.000 0.215 110 S C 0.053 174.590 174.600 -0.104 0.000 0.976 110 S CA 0.391 58.497 58.200 -0.157 0.000 0.908 110 S CB -0.301 62.769 63.200 -0.217 0.000 0.781 110 S HN 0.603 nan 8.310 nan 0.000 0.519 136 S N 4.381 120.095 115.700 0.023 0.000 2.542 136 S HA 0.603 5.073 4.470 -0.001 0.000 0.245 136 S C -2.477 172.140 174.600 0.028 0.000 1.325 136 S CA -0.818 57.400 58.200 0.030 0.000 1.176 136 S CB 1.244 64.459 63.200 0.024 0.000 1.045 136 S HN 0.098 nan 8.310 nan 0.000 0.481 137 P HA 0.165 nan 4.420 nan 0.000 0.266 137 P C -0.061 177.248 177.300 0.014 0.000 1.195 137 P CA 0.086 63.208 63.100 0.036 0.000 0.768 137 P CB 0.545 32.320 31.700 0.126 0.000 0.838 138 T N -0.736 113.783 114.554 -0.058 0.000 2.864 138 T HA 0.772 5.121 4.350 -0.001 0.000 0.289 138 T C -0.932 173.677 174.700 -0.152 0.000 1.082 138 T CA -0.656 61.441 62.100 -0.007 0.000 1.009 138 T CB 1.032 69.915 68.868 0.026 0.000 1.234 138 T HN 0.078 nan 8.240 nan 0.000 0.526 139 F N -0.639 119.361 119.950 0.084 0.000 2.588 139 F HA 0.681 5.208 4.527 -0.001 0.000 0.314 139 F C 1.052 176.907 175.800 0.090 0.000 1.069 139 F CA -0.720 57.333 58.000 0.089 0.000 0.931 139 F CB 2.083 41.086 39.000 0.004 0.000 1.260 139 F HN 1.044 nan 8.300 nan 0.000 0.465 140 G N 0.331 109.318 108.800 0.312 0.000 2.683 140 G HA2 0.338 4.297 3.960 -0.001 0.000 0.260 140 G HA3 0.338 4.297 3.960 -0.001 0.000 0.260 140 G C 0.097 175.195 174.900 0.329 0.000 1.238 140 G CA -0.389 44.862 45.100 0.252 0.000 0.934 140 G HN 0.591 nan 8.290 nan 0.000 0.534 141 Q N -0.906 119.045 119.800 0.251 0.000 2.360 141 Q HA 0.393 4.733 4.340 -0.001 0.000 0.202 141 Q C 0.873 177.024 176.000 0.252 0.000 0.915 141 Q CA -0.095 55.864 55.803 0.259 0.000 0.943 141 Q CB -0.353 28.485 28.738 0.166 0.000 1.064 141 Q HN 1.755 nan 8.270 nan 0.000 0.511 142 G N -0.388 108.512 108.800 0.167 0.000 2.697 142 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.686 142 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.686 142 G C -0.934 173.964 174.900 -0.002 0.000 1.179 142 G CA -0.490 44.526 45.100 -0.140 0.000 0.765 142 G HN 0.126 nan 8.290 nan 0.000 0.649 143 T N 2.258 116.831 114.554 0.032 0.000 2.809 143 T HA 0.527 4.877 4.350 -0.001 0.000 0.284 143 T C 0.207 174.985 174.700 0.131 0.000 0.992 143 T CA -0.554 61.616 62.100 0.116 0.000 0.957 143 T CB 1.499 70.474 68.868 0.179 0.000 0.942 143 T HN 0.655 nan 8.240 nan 0.000 0.439 144 K N 3.395 123.867 120.400 0.120 0.000 2.248 144 K HA 0.502 4.822 4.320 -0.001 0.000 0.281 144 K C -0.833 175.897 176.600 0.217 0.000 1.054 144 K CA -0.500 55.880 56.287 0.156 0.000 0.903 144 K CB 0.741 33.319 32.500 0.129 0.000 1.077 144 K HN 0.322 nan 8.250 nan 0.000 0.474 145 V N 4.957 125.049 119.914 0.297 0.000 2.364 145 V HA 0.190 4.310 4.120 -0.001 0.000 0.272 145 V C 0.063 176.445 176.094 0.480 0.000 1.036 145 V CA -0.429 62.061 62.300 0.316 0.000 0.880 145 V CB 1.101 33.052 31.823 0.214 0.000 0.991 145 V HN 0.780 nan 8.190 nan 0.000 0.460 146 E N 4.341 124.816 120.200 0.458 0.000 2.227 146 E HA 0.482 4.832 4.350 -0.001 0.000 0.268 146 E C -1.036 175.695 176.600 0.218 0.000 0.907 146 E CA -0.958 55.673 56.400 0.385 0.000 0.786 146 E CB 1.984 31.885 29.700 0.335 0.000 1.191 146 E HN 0.558 nan 8.360 nan 0.000 0.411 147 I N 3.660 124.082 120.570 -0.247 0.000 2.452 147 I HA 0.075 4.245 4.170 -0.001 0.000 0.287 147 I C 0.800 176.736 176.117 -0.301 0.000 1.079 147 I CA 0.302 61.191 61.300 -0.684 0.000 1.387 147 I CB 0.402 37.885 38.000 -0.862 0.000 1.404 147 I HN 0.200 nan 8.210 nan 0.000 0.522 148 K N 7.489 127.770 120.400 -0.198 0.000 2.218 148 K HA 0.555 4.874 4.320 -0.001 0.000 0.276 148 K C -0.231 176.134 176.600 -0.391 0.000 1.022 148 K CA -0.541 55.638 56.287 -0.180 0.000 0.946 148 K CB 0.918 33.443 32.500 0.041 0.000 1.000 148 K HN 0.741 nan 8.250 nan 0.000 0.468 149 R N 0.498 120.613 120.500 -0.643 0.000 2.781 149 R HA 0.284 4.623 4.340 -0.001 0.000 0.269 149 R C -1.270 174.858 176.300 -0.286 0.000 1.025 149 R CA -0.756 55.023 56.100 -0.535 0.000 0.914 149 R CB 0.792 30.657 30.300 -0.724 0.000 1.236 149 R HN 0.373 nan 8.270 nan 0.000 0.465 150 T N 1.416 115.892 114.554 -0.131 0.000 2.928 150 T HA 0.142 4.492 4.350 -0.001 0.000 0.305 150 T C 0.106 174.882 174.700 0.126 0.000 1.035 150 T CA -0.235 61.870 62.100 0.007 0.000 1.145 150 T CB 0.600 69.473 68.868 0.009 0.000 0.963 150 T HN 0.341 nan 8.240 nan 0.000 0.545 151 V N 2.659 122.695 119.914 0.202 0.000 2.720 151 V HA 0.320 4.439 4.120 -0.001 0.000 0.307 151 V C 0.588 176.828 176.094 0.242 0.000 1.071 151 V CA 0.156 62.630 62.300 0.288 0.000 1.199 151 V CB 0.231 32.172 31.823 0.198 0.000 0.900 151 V HN 1.051 nan 8.190 nan 0.000 0.494 152 A N 4.875 127.888 122.820 0.321 0.000 2.446 152 A HA 0.786 5.105 4.320 -0.001 0.000 0.282 152 A C 0.015 177.745 177.584 0.243 0.000 1.102 152 A CA -0.097 52.079 52.037 0.231 0.000 0.737 152 A CB 1.017 20.124 19.000 0.177 0.000 1.212 152 A HN 1.398 nan 8.150 nan 0.000 0.434 153 A N 4.442 127.370 122.820 0.179 0.000 2.483 153 A HA 0.593 4.912 4.320 -0.001 0.000 0.238 153 A C -2.080 175.504 177.584 -0.001 0.000 1.070 153 A CA -0.731 51.358 52.037 0.087 0.000 0.770 153 A CB -0.417 18.637 19.000 0.090 0.000 1.008 153 A HN 0.588 nan 8.150 nan 0.000 0.497 154 P HA 0.191 nan 4.420 nan 0.000 0.275 154 P C -0.582 176.708 177.300 -0.016 0.000 1.228 154 P CA -0.247 62.851 63.100 -0.004 0.000 0.786 154 P CB 0.824 32.410 31.700 -0.190 0.000 0.927 155 S N 0.813 116.545 115.700 0.053 0.000 2.528 155 S HA 0.308 4.778 4.470 -0.001 0.000 0.277 155 S C 0.300 174.828 174.600 -0.120 0.000 1.297 155 S CA -0.594 57.578 58.200 -0.046 0.000 1.052 155 S CB 0.274 63.531 63.200 0.095 0.000 0.917 155 S HN 0.232 nan 8.310 nan 0.000 0.492 156 V N 3.890 123.584 119.914 -0.368 0.000 2.513 156 V HA 0.598 4.717 4.120 -0.001 0.000 0.299 156 V C -0.775 174.969 176.094 -0.585 0.000 1.035 156 V CA -0.690 61.438 62.300 -0.288 0.000 0.889 156 V CB 0.722 32.420 31.823 -0.209 0.000 0.988 156 V HN 0.802 nan 8.190 nan 0.000 0.440 157 F N 3.931 123.850 119.950 -0.051 0.000 2.565 157 F HA 0.669 5.196 4.527 -0.001 0.000 0.313 157 F C -0.217 175.450 175.800 -0.223 0.000 1.091 157 F CA -0.623 57.272 58.000 -0.175 0.000 0.915 157 F CB 2.038 40.904 39.000 -0.223 0.000 1.208 157 F HN 0.328 nan 8.300 nan 0.000 0.453 158 I N 2.689 123.178 120.570 -0.135 0.000 2.474 158 I HA 0.563 4.732 4.170 -0.001 0.000 0.294 158 I C -1.662 174.320 176.117 -0.225 0.000 1.005 158 I CA -0.720 60.586 61.300 0.009 0.000 1.113 158 I CB 1.331 39.461 38.000 0.216 0.000 1.289 158 I HN 0.460 nan 8.210 nan 0.000 0.436 159 F N 7.881 128.013 119.950 0.303 0.000 2.477 159 F HA 0.528 5.054 4.527 -0.001 0.000 0.335 159 F C -2.118 173.732 175.800 0.084 0.000 1.130 159 F CA -2.210 55.871 58.000 0.134 0.000 0.948 159 F CB 1.218 40.270 39.000 0.087 0.000 1.154 159 F HN 0.266 nan 8.300 nan 0.000 0.439 160 P HA 0.133 nan 4.420 nan 0.000 0.273 160 P C -2.597 174.613 177.300 -0.149 0.000 1.250 160 P CA -1.263 61.647 63.100 -0.317 0.000 0.793 160 P CB -0.089 31.139 31.700 -0.787 0.000 1.011 161 P HA 0.029 nan 4.420 nan 0.000 0.271 161 P C 0.068 177.251 177.300 -0.194 0.000 1.218 161 P CA 0.064 62.996 63.100 -0.280 0.000 0.780 161 P CB 0.216 31.603 31.700 -0.522 0.000 0.901 162 S N 0.776 116.394 115.700 -0.136 0.000 2.576 162 S HA 0.062 4.532 4.470 -0.001 0.000 0.276 162 S C 0.855 175.405 174.600 -0.084 0.000 1.339 162 S CA -0.237 57.907 58.200 -0.092 0.000 1.039 162 S CB 0.255 63.411 63.200 -0.073 0.000 0.902 162 S HN 0.303 nan 8.310 nan 0.000 0.516 163 D N 1.169 121.540 120.400 -0.048 0.000 2.149 163 D HA -0.130 4.509 4.640 -0.001 0.000 0.198 163 D C 1.734 178.017 176.300 -0.028 0.000 0.990 163 D CA 1.591 55.577 54.000 -0.024 0.000 0.839 163 D CB -0.294 40.502 40.800 -0.006 0.000 0.948 163 D HN 0.895 nan 8.370 nan 0.000 0.460 164 E N 0.376 120.555 120.200 -0.035 0.000 2.038 164 E HA -0.258 4.092 4.350 -0.001 0.000 0.195 164 E C 2.014 178.590 176.600 -0.041 0.000 1.000 164 E CA 1.194 57.575 56.400 -0.033 0.000 0.803 164 E CB 0.007 29.686 29.700 -0.036 0.000 0.750 164 E HN 0.272 nan 8.360 nan 0.000 0.448 165 Q N 0.318 120.082 119.800 -0.060 0.000 2.084 165 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 165 Q C 2.463 178.422 176.000 -0.067 0.000 0.978 165 Q CA 1.142 56.903 55.803 -0.070 0.000 0.844 165 Q CB -0.110 28.570 28.738 -0.097 0.000 0.898 165 Q HN 0.388 nan 8.270 nan 0.000 0.426 166 L N 0.711 121.888 121.223 -0.076 0.000 2.081 166 L HA -0.256 4.083 4.340 -0.001 0.000 0.212 166 L C 2.258 179.119 176.870 -0.014 0.000 1.080 166 L CA 1.886 56.695 54.840 -0.051 0.000 0.754 166 L CB -0.264 41.782 42.059 -0.021 0.000 0.893 166 L HN 0.256 nan 8.230 nan 0.000 0.433 167 K N -0.644 119.749 120.400 -0.012 0.000 2.362 167 K HA -0.097 4.223 4.320 -0.001 0.000 0.200 167 K C 1.937 178.533 176.600 -0.005 0.000 1.046 167 K CA 1.322 57.608 56.287 -0.002 0.000 0.952 167 K CB -0.308 32.190 32.500 -0.002 0.000 0.753 167 K HN 0.312 nan 8.250 nan 0.000 0.466 168 S N -0.237 115.454 115.700 -0.015 0.000 2.562 168 S HA 0.135 4.604 4.470 -0.001 0.000 0.221 168 S C 1.533 176.125 174.600 -0.013 0.000 0.975 168 S CA 0.372 58.562 58.200 -0.016 0.000 0.918 168 S CB 0.046 63.231 63.200 -0.025 0.000 0.772 168 S HN 0.515 nan 8.310 nan 0.000 0.531 169 G N -0.575 108.219 108.800 -0.010 0.000 2.211 169 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.201 169 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.201 169 G C 0.129 175.024 174.900 -0.007 0.000 0.997 169 G CA 0.019 45.118 45.100 -0.002 0.000 0.652 169 G HN 0.689 nan 8.290 nan 0.000 0.500 170 T N 0.093 114.629 114.554 -0.030 0.000 2.906 170 T HA 0.812 5.161 4.350 -0.001 0.000 0.295 170 T C -0.483 174.154 174.700 -0.106 0.000 1.075 170 T CA 0.287 62.357 62.100 -0.050 0.000 1.005 170 T CB 2.117 70.953 68.868 -0.052 0.000 1.136 170 T HN 1.502 nan 8.240 nan 0.000 0.498 171 A N 1.312 124.041 122.820 -0.151 0.000 2.353 171 A HA 0.716 5.035 4.320 -0.001 0.000 0.299 171 A C -0.405 177.021 177.584 -0.262 0.000 1.089 171 A CA -0.678 51.173 52.037 -0.310 0.000 0.736 171 A CB 1.107 19.785 19.000 -0.537 0.000 1.195 171 A HN 0.617 nan 8.150 nan 0.000 0.447 172 S N 1.261 116.812 115.700 -0.248 0.000 2.433 172 S HA 0.522 4.992 4.470 -0.001 0.000 0.310 172 S C -0.222 174.266 174.600 -0.187 0.000 1.097 172 S CA -0.455 57.631 58.200 -0.190 0.000 1.103 172 S CB 1.113 64.240 63.200 -0.121 0.000 0.992 172 S HN 0.628 nan 8.310 nan 0.000 0.469 173 V N 4.075 123.859 119.914 -0.217 0.000 2.370 173 V HA 0.482 4.601 4.120 -0.001 0.000 0.283 173 V C -0.191 175.948 176.094 0.076 0.000 1.023 173 V CA -0.737 61.503 62.300 -0.100 0.000 0.857 173 V CB 1.283 32.955 31.823 -0.253 0.000 0.985 173 V HN 0.616 nan 8.190 nan 0.000 0.443 174 V N 3.967 124.116 119.914 0.391 0.000 2.417 174 V HA 0.393 4.512 4.120 -0.001 0.000 0.291 174 V C -0.088 176.445 176.094 0.732 0.000 1.024 174 V CA -0.442 62.170 62.300 0.520 0.000 0.861 174 V CB 1.730 33.747 31.823 0.323 0.000 0.985 174 V HN 1.028 nan 8.190 nan 0.000 0.436 175 c N 6.932 125.931 118.600 0.665 0.000 2.351 175 c HA 0.812 5.381 4.570 -0.001 0.000 0.326 175 c C -0.460 173.813 174.090 0.305 0.000 1.272 175 c CA -0.566 55.967 56.329 0.339 0.000 1.650 175 c CB 0.453 42.891 42.510 -0.119 0.000 2.257 175 c HN 0.854 nan 8.230 nan 0.000 0.505 176 L N 7.141 128.563 121.223 0.332 0.000 2.341 176 L HA 0.689 5.029 4.340 -0.001 0.000 0.278 176 L C -1.090 175.950 176.870 0.283 0.000 1.005 176 L CA -0.190 54.857 54.840 0.346 0.000 0.818 176 L CB 1.357 43.706 42.059 0.483 0.000 1.259 176 L HN 0.627 nan 8.230 nan 0.000 0.418 177 L N 5.325 126.694 121.223 0.243 0.000 2.276 177 L HA 0.482 4.821 4.340 -0.001 0.000 0.286 177 L C -0.299 176.817 176.870 0.410 0.000 1.024 177 L CA -0.353 54.616 54.840 0.216 0.000 0.826 177 L CB 1.075 43.125 42.059 -0.016 0.000 1.211 177 L HN 0.689 nan 8.230 nan 0.000 0.422 178 N N 3.700 122.627 118.700 0.378 0.000 2.400 178 N HA 0.159 4.898 4.740 -0.001 0.000 0.288 178 N C -0.573 175.107 175.510 0.283 0.000 1.024 178 N CA -0.490 52.755 53.050 0.325 0.000 0.894 178 N CB 0.903 39.587 38.487 0.328 0.000 1.173 178 N HN 0.686 nan 8.380 nan 0.000 0.487 179 N N 1.971 120.753 118.700 0.137 0.000 2.607 179 N HA -0.244 4.496 4.740 -0.001 0.000 0.285 179 N C -1.175 174.375 175.510 0.066 0.000 1.151 179 N CA 0.671 53.722 53.050 0.001 0.000 0.749 179 N CB -1.298 37.202 38.487 0.022 0.000 0.923 179 N HN 0.393 nan 8.380 nan 0.000 0.552 180 F N -1.186 118.803 119.950 0.065 0.000 2.618 180 F HA 0.873 5.399 4.527 -0.001 0.000 0.332 180 F C -0.353 175.590 175.800 0.238 0.000 1.061 180 F CA -1.525 56.489 58.000 0.023 0.000 0.974 180 F CB 1.264 40.094 39.000 -0.283 0.000 1.310 180 F HN 0.089 nan 8.300 nan 0.000 0.491 181 Y N 1.459 121.988 120.300 0.382 0.000 2.480 181 Y HA 0.482 5.031 4.550 -0.001 0.000 0.329 181 Y C -2.979 173.220 175.900 0.498 0.000 1.127 181 Y CA -2.167 56.172 58.100 0.400 0.000 1.037 181 Y CB 2.396 40.974 38.460 0.195 0.000 1.320 181 Y HN 0.492 nan 8.280 nan 0.000 0.446 182 P HA 0.195 nan 4.420 nan 0.000 0.279 182 P C 0.176 177.450 177.300 -0.043 0.000 1.282 182 P CA -0.137 62.471 63.100 -0.820 0.000 0.788 182 P CB 1.182 32.506 31.700 -0.628 0.000 1.139 183 R N -0.447 119.902 120.500 -0.251 0.000 2.148 183 R HA -0.042 4.297 4.340 -0.001 0.000 0.223 183 R C -0.022 176.302 176.300 0.040 0.000 1.088 183 R CA 0.836 56.853 56.100 -0.137 0.000 0.985 183 R CB -0.330 29.561 30.300 -0.682 0.000 0.880 183 R HN 0.506 nan 8.270 nan 0.000 0.451 184 E N 0.358 120.528 120.200 -0.049 0.000 2.415 184 E HA 0.176 4.525 4.350 -0.001 0.000 0.260 184 E C -0.952 175.645 176.600 -0.004 0.000 1.016 184 E CA 0.366 56.738 56.400 -0.046 0.000 0.924 184 E CB 1.070 30.716 29.700 -0.090 0.000 0.961 184 E HN 0.292 nan 8.360 nan 0.000 0.459 185 A N 3.703 126.506 122.820 -0.028 0.000 2.540 185 A HA 0.494 4.814 4.320 -0.001 0.000 0.297 185 A C -1.094 176.441 177.584 -0.082 0.000 1.056 185 A CA -0.894 51.105 52.037 -0.063 0.000 0.700 185 A CB 1.282 20.149 19.000 -0.223 0.000 1.280 185 A HN 0.423 nan 8.150 nan 0.000 0.398 186 K N 2.019 122.369 120.400 -0.083 0.000 2.265 186 K HA 0.643 4.963 4.320 -0.001 0.000 0.267 186 K C -1.421 175.115 176.600 -0.106 0.000 0.994 186 K CA -0.363 55.879 56.287 -0.076 0.000 0.860 186 K CB 1.281 33.745 32.500 -0.060 0.000 1.099 186 K HN 0.471 nan 8.250 nan 0.000 0.448 187 V N 5.043 124.892 119.914 -0.108 0.000 2.409 187 V HA 0.306 4.425 4.120 -0.001 0.000 0.291 187 V C -0.538 175.459 176.094 -0.161 0.000 1.020 187 V CA -0.784 61.413 62.300 -0.171 0.000 0.848 187 V CB 1.415 33.127 31.823 -0.185 0.000 0.990 187 V HN 0.812 nan 8.190 nan 0.000 0.430 188 Q N 2.750 122.428 119.800 -0.202 0.000 2.377 188 Q HA 0.500 4.839 4.340 -0.001 0.000 0.271 188 Q C -1.567 174.324 176.000 -0.183 0.000 1.077 188 Q CA -0.618 55.117 55.803 -0.113 0.000 0.820 188 Q CB 3.007 31.713 28.738 -0.053 0.000 1.347 188 Q HN 0.705 nan 8.270 nan 0.000 0.444 189 W N 1.307 122.605 121.300 -0.004 0.000 2.551 189 W HA 0.432 5.091 4.660 -0.001 0.000 0.330 189 W C -0.121 176.378 176.519 -0.033 0.000 1.063 189 W CA -0.415 56.930 57.345 0.000 0.000 1.222 189 W CB 1.427 30.904 29.460 0.029 0.000 1.349 189 W HN 0.185 nan 8.180 nan 0.000 0.536 190 K N 2.410 122.945 120.400 0.225 0.000 2.443 190 K HA 0.593 4.913 4.320 -0.001 0.000 0.252 190 K C -1.495 175.087 176.600 -0.029 0.000 0.933 190 K CA -0.966 55.354 56.287 0.055 0.000 0.792 190 K CB 2.461 34.951 32.500 -0.017 0.000 1.185 190 K HN 0.152 nan 8.250 nan 0.000 0.425 191 V N 3.081 122.897 119.914 -0.162 0.000 2.376 191 V HA 0.107 4.227 4.120 -0.001 0.000 0.287 191 V C -0.397 175.445 176.094 -0.419 0.000 1.015 191 V CA -0.629 61.413 62.300 -0.430 0.000 0.834 191 V CB 1.264 32.810 31.823 -0.460 0.000 1.001 191 V HN 0.866 nan 8.190 nan 0.000 0.428 192 D N 3.819 123.988 120.400 -0.384 0.000 2.751 192 D HA -0.256 4.383 4.640 -0.001 0.000 0.233 192 D C 1.107 177.333 176.300 -0.124 0.000 1.149 192 D CA 1.481 55.377 54.000 -0.174 0.000 0.682 192 D CB -1.051 39.758 40.800 0.014 0.000 1.068 192 D HN 1.015 nan 8.370 nan 0.000 0.429 193 N N -2.555 116.064 118.700 -0.136 0.000 2.828 193 N HA -0.308 4.431 4.740 -0.001 0.000 0.248 193 N C -0.208 175.259 175.510 -0.073 0.000 1.044 193 N CA 0.813 53.810 53.050 -0.089 0.000 0.851 193 N CB -0.660 37.788 38.487 -0.064 0.000 1.136 193 N HN 0.438 nan 8.380 nan 0.000 0.572 194 A N 1.136 123.899 122.820 -0.095 0.000 2.276 194 A HA 0.511 4.830 4.320 -0.001 0.000 0.300 194 A C 0.205 177.760 177.584 -0.049 0.000 1.235 194 A CA -0.425 51.570 52.037 -0.071 0.000 0.867 194 A CB 0.884 19.831 19.000 -0.088 0.000 1.137 194 A HN 0.355 nan 8.150 nan 0.000 0.527 195 L N 2.605 123.817 121.223 -0.019 0.000 2.490 195 L HA 0.168 4.508 4.340 -0.001 0.000 0.274 195 L C 0.086 176.970 176.870 0.023 0.000 1.201 195 L CA 0.649 55.496 54.840 0.012 0.000 0.869 195 L CB 0.409 42.474 42.059 0.009 0.000 1.123 195 L HN 0.674 nan 8.230 nan 0.000 0.484 196 Q N 3.491 123.332 119.800 0.068 0.000 2.230 196 Q HA 0.469 4.808 4.340 -0.001 0.000 0.248 196 Q C -0.716 175.329 176.000 0.076 0.000 0.915 196 Q CA -0.242 55.602 55.803 0.068 0.000 0.900 196 Q CB 1.670 30.468 28.738 0.100 0.000 1.229 196 Q HN 0.719 nan 8.270 nan 0.000 0.439 197 S N -0.769 114.959 115.700 0.048 0.000 2.546 197 S HA 0.565 5.035 4.470 -0.001 0.000 0.272 197 S C 0.374 174.994 174.600 0.034 0.000 1.140 197 S CA 0.365 58.593 58.200 0.045 0.000 0.920 197 S CB 1.053 64.271 63.200 0.031 0.000 1.083 197 S HN 0.871 nan 8.310 nan 0.000 0.476 198 G N 3.580 112.402 108.800 0.038 0.000 2.189 198 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.267 198 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.267 198 G C 0.144 175.056 174.900 0.020 0.000 0.975 198 G CA 0.802 45.919 45.100 0.028 0.000 0.644 198 G HN 1.150 nan 8.290 nan 0.000 0.537 199 N N -0.181 118.529 118.700 0.017 0.000 2.299 199 N HA 0.339 5.078 4.740 -0.001 0.000 0.246 199 N C 0.194 175.683 175.510 -0.034 0.000 1.254 199 N CA 0.590 53.632 53.050 -0.014 0.000 0.879 199 N CB 0.203 38.672 38.487 -0.032 0.000 1.214 199 N HN 0.796 nan 8.380 nan 0.000 0.510 200 S N -0.742 114.972 115.700 0.023 0.000 2.566 200 S HA 0.617 5.087 4.470 -0.001 0.000 0.298 200 S C -0.727 173.925 174.600 0.087 0.000 1.083 200 S CA -0.757 57.477 58.200 0.058 0.000 0.978 200 S CB 2.239 65.570 63.200 0.218 0.000 1.073 200 S HN 0.148 nan 8.310 nan 0.000 0.491 201 Q N 0.624 120.482 119.800 0.097 0.000 2.375 201 Q HA 0.483 4.822 4.340 -0.001 0.000 0.271 201 Q C -1.095 174.977 176.000 0.120 0.000 1.074 201 Q CA -0.643 55.214 55.803 0.089 0.000 0.808 201 Q CB 2.551 31.324 28.738 0.058 0.000 1.327 201 Q HN 0.726 nan 8.270 nan 0.000 0.441 202 E N 0.623 120.887 120.200 0.106 0.000 2.212 202 E HA 0.584 4.933 4.350 -0.001 0.000 0.270 202 E C -1.101 175.556 176.600 0.095 0.000 0.956 202 E CA -0.556 55.912 56.400 0.113 0.000 0.825 202 E CB 2.188 31.948 29.700 0.102 0.000 1.167 202 E HN 0.310 nan 8.360 nan 0.000 0.400 203 S N 1.004 116.767 115.700 0.105 0.000 2.540 203 S HA 0.545 5.014 4.470 -0.001 0.000 0.275 203 S C -1.374 173.296 174.600 0.118 0.000 1.123 203 S CA -0.620 57.637 58.200 0.094 0.000 0.907 203 S CB 1.275 64.523 63.200 0.079 0.000 1.081 203 S HN 0.232 nan 8.310 nan 0.000 0.476 204 V N 3.301 123.283 119.914 0.114 0.000 2.823 204 V HA 0.615 4.734 4.120 -0.001 0.000 0.312 204 V C 0.535 176.711 176.094 0.136 0.000 1.072 204 V CA -0.794 61.593 62.300 0.145 0.000 0.937 204 V CB 2.080 33.979 31.823 0.127 0.000 1.013 204 V HN 1.032 nan 8.190 nan 0.000 0.430 205 T N 0.145 114.789 114.554 0.150 0.000 2.816 205 T HA 0.434 4.783 4.350 -0.001 0.000 0.282 205 T C -0.059 174.744 174.700 0.172 0.000 0.993 205 T CA -0.701 61.468 62.100 0.115 0.000 0.994 205 T CB 0.859 69.761 68.868 0.058 0.000 1.025 205 T HN 0.560 nan 8.240 nan 0.000 0.529 206 E N 0.734 120.993 120.200 0.098 0.000 2.390 206 E HA 0.087 4.437 4.350 -0.001 0.000 0.261 206 E C 0.204 176.758 176.600 -0.076 0.000 1.076 206 E CA -0.228 56.225 56.400 0.089 0.000 0.905 206 E CB 0.444 30.172 29.700 0.046 0.000 0.984 206 E HN 0.714 nan 8.360 nan 0.000 0.427 207 Q N 1.311 120.968 119.800 -0.238 0.000 2.308 207 Q HA -0.137 4.202 4.340 -0.001 0.000 0.313 207 Q C -0.590 175.199 176.000 -0.351 0.000 1.075 207 Q CA 0.509 55.926 55.803 -0.645 0.000 0.995 207 Q CB 0.293 28.744 28.738 -0.479 0.000 1.107 207 Q HN 0.321 nan 8.270 nan 0.000 0.380 208 D N 1.313 121.500 120.400 -0.355 0.000 2.417 208 D HA -0.014 4.626 4.640 -0.001 0.000 0.250 208 D C 0.751 176.949 176.300 -0.170 0.000 1.166 208 D CA 0.502 54.380 54.000 -0.203 0.000 0.881 208 D CB 0.842 41.540 40.800 -0.170 0.000 1.164 208 D HN 0.592 nan 8.370 nan 0.000 0.467 209 S N 3.359 118.991 115.700 -0.113 0.000 2.440 209 S HA -0.239 4.231 4.470 -0.001 0.000 0.238 209 S C 1.294 175.843 174.600 -0.084 0.000 1.010 209 S CA 0.916 59.065 58.200 -0.085 0.000 0.972 209 S CB -0.196 62.973 63.200 -0.051 0.000 0.774 209 S HN 0.589 nan 8.310 nan 0.000 0.501 210 K N 1.500 121.848 120.400 -0.086 0.000 2.121 210 K HA 0.070 4.389 4.320 -0.001 0.000 0.203 210 K C 1.229 177.776 176.600 -0.089 0.000 1.041 210 K CA 1.132 57.375 56.287 -0.073 0.000 0.969 210 K CB -0.186 32.280 32.500 -0.057 0.000 0.799 210 K HN 0.530 nan 8.250 nan 0.000 0.456 211 D N -0.787 119.548 120.400 -0.109 0.000 2.469 211 D HA 0.102 4.741 4.640 -0.001 0.000 0.213 211 D C -0.091 176.109 176.300 -0.168 0.000 1.135 211 D CA -0.142 53.789 54.000 -0.115 0.000 0.834 211 D CB 0.671 41.420 40.800 -0.085 0.000 1.009 211 D HN -0.065 nan 8.370 nan 0.000 0.507 212 S N -0.639 114.933 115.700 -0.212 0.000 3.490 212 S HA -0.162 4.307 4.470 -0.001 0.000 0.301 212 S C 0.457 174.868 174.600 -0.314 0.000 1.233 212 S CA 1.036 59.060 58.200 -0.295 0.000 0.914 212 S CB -2.381 60.627 63.200 -0.320 0.000 1.047 212 S HN 0.846 nan 8.310 nan 0.000 0.602 213 T N -1.180 113.208 114.554 -0.277 0.000 2.936 213 T HA 0.765 5.114 4.350 -0.001 0.000 0.282 213 T C -0.228 174.182 174.700 -0.484 0.000 1.003 213 T CA -0.657 61.300 62.100 -0.238 0.000 1.005 213 T CB 1.089 69.876 68.868 -0.135 0.000 1.097 213 T HN 0.175 nan 8.240 nan 0.000 0.532 214 Y N -0.490 119.528 120.300 -0.468 0.000 2.567 214 Y HA 0.648 5.197 4.550 -0.001 0.000 0.333 214 Y C 0.626 175.991 175.900 -0.892 0.000 1.106 214 Y CA -0.878 56.851 58.100 -0.619 0.000 1.157 214 Y CB 2.266 40.361 38.460 -0.607 0.000 1.277 214 Y HN 0.730 nan 8.280 nan 0.000 0.490 215 S N 1.651 117.227 115.700 -0.207 0.000 2.548 215 S HA 0.724 5.193 4.470 -0.001 0.000 0.286 215 S C -1.678 173.077 174.600 0.257 0.000 1.098 215 S CA -0.779 57.461 58.200 0.067 0.000 0.930 215 S CB 1.937 65.189 63.200 0.086 0.000 1.070 215 S HN 0.560 nan 8.310 nan 0.000 0.480 216 L N 2.170 123.639 121.223 0.410 0.000 2.445 216 L HA 0.731 5.070 4.340 -0.001 0.000 0.262 216 L C -0.826 176.182 176.870 0.231 0.000 0.974 216 L CA -0.288 54.741 54.840 0.314 0.000 0.822 216 L CB 2.066 44.343 42.059 0.363 0.000 1.339 216 L HN 0.804 nan 8.230 nan 0.000 0.409 217 S N 1.691 117.501 115.700 0.184 0.000 2.472 217 S HA 0.664 5.134 4.470 -0.001 0.000 0.303 217 S C -0.589 174.126 174.600 0.191 0.000 1.099 217 S CA -0.617 57.694 58.200 0.185 0.000 1.077 217 S CB 1.755 65.045 63.200 0.150 0.000 1.031 217 S HN 0.598 nan 8.310 nan 0.000 0.487 218 S N 1.967 117.816 115.700 0.248 0.000 2.530 218 S HA 0.581 5.050 4.470 -0.001 0.000 0.322 218 S C -0.769 174.123 174.600 0.486 0.000 1.085 218 S CA -0.493 57.910 58.200 0.339 0.000 1.096 218 S CB 0.487 63.880 63.200 0.322 0.000 0.988 218 S HN 0.790 nan 8.310 nan 0.000 0.466 219 T N 5.735 120.476 114.554 0.312 0.000 2.756 219 T HA 0.401 4.750 4.350 -0.001 0.000 0.290 219 T C -0.558 174.133 174.700 -0.015 0.000 0.985 219 T CA -0.390 61.810 62.100 0.167 0.000 0.955 219 T CB 0.823 69.739 68.868 0.080 0.000 0.930 219 T HN 0.557 nan 8.240 nan 0.000 0.451 220 L N 4.290 125.295 121.223 -0.363 0.000 2.275 220 L HA 0.531 4.870 4.340 -0.001 0.000 0.288 220 L C -0.165 176.484 176.870 -0.368 0.000 1.046 220 L CA 0.209 54.654 54.840 -0.659 0.000 0.805 220 L CB 0.966 42.059 42.059 -1.610 0.000 1.193 220 L HN 0.558 nan 8.230 nan 0.000 0.426 221 T N 6.613 121.033 114.554 -0.224 0.000 2.770 221 T HA 0.625 4.975 4.350 -0.001 0.000 0.283 221 T C -0.318 174.322 174.700 -0.100 0.000 0.988 221 T CA -0.330 61.687 62.100 -0.140 0.000 0.957 221 T CB 0.688 69.505 68.868 -0.084 0.000 0.930 221 T HN 0.432 nan 8.240 nan 0.000 0.443 222 L N 2.033 123.209 121.223 -0.078 0.000 2.333 222 L HA 0.625 4.964 4.340 -0.001 0.000 0.263 222 L C 0.702 177.578 176.870 0.010 0.000 1.014 222 L CA -1.218 53.620 54.840 -0.004 0.000 0.820 222 L CB 2.178 44.284 42.059 0.078 0.000 1.352 222 L HN 0.686 nan 8.230 nan 0.000 0.421 223 S N -0.331 115.398 115.700 0.048 0.000 2.593 223 S HA 0.111 4.580 4.470 -0.001 0.000 0.269 223 S C 0.839 175.492 174.600 0.089 0.000 1.334 223 S CA -0.443 57.787 58.200 0.051 0.000 1.015 223 S CB 1.284 64.517 63.200 0.055 0.000 0.912 223 S HN 0.766 nan 8.310 nan 0.000 0.541 224 K N 1.065 121.507 120.400 0.068 0.000 2.063 224 K HA -0.176 4.143 4.320 -0.001 0.000 0.208 224 K C 2.144 178.833 176.600 0.149 0.000 1.048 224 K CA 1.486 57.834 56.287 0.102 0.000 0.928 224 K CB -0.861 31.676 32.500 0.062 0.000 0.713 224 K HN 0.781 nan 8.250 nan 0.000 0.442 225 A N 1.195 124.080 122.820 0.108 0.000 1.898 225 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 225 A C 1.682 179.344 177.584 0.130 0.000 1.181 225 A CA 1.949 54.043 52.037 0.096 0.000 0.620 225 A CB -0.597 18.442 19.000 0.064 0.000 0.819 225 A HN 0.400 nan 8.150 nan 0.000 0.442 226 D N -1.714 118.784 120.400 0.164 0.000 2.084 226 D HA -0.156 4.483 4.640 -0.001 0.000 0.194 226 D C 1.702 178.217 176.300 0.359 0.000 0.990 226 D CA 1.551 55.695 54.000 0.239 0.000 0.826 226 D CB -0.433 40.483 40.800 0.193 0.000 0.971 226 D HN 0.514 nan 8.370 nan 0.000 0.453 227 Y N 1.754 122.177 120.300 0.204 0.000 2.081 227 Y HA -0.226 4.324 4.550 -0.001 0.000 0.280 227 Y C 1.873 177.944 175.900 0.284 0.000 1.163 227 Y CA 1.810 60.061 58.100 0.251 0.000 1.135 227 Y CB -0.180 38.327 38.460 0.077 0.000 0.970 227 Y HN 0.040 nan 8.280 nan 0.000 0.498 228 E N -0.313 119.956 120.200 0.116 0.000 2.427 228 E HA -0.142 4.207 4.350 -0.001 0.000 0.196 228 E C 1.740 178.318 176.600 -0.037 0.000 1.028 228 E CA 0.625 57.023 56.400 -0.002 0.000 0.864 228 E CB -0.035 29.718 29.700 0.089 0.000 0.813 228 E HN 0.431 nan 8.360 nan 0.000 0.514 229 K N 0.402 120.779 120.400 -0.038 0.000 2.404 229 K HA 0.009 4.329 4.320 -0.001 0.000 0.194 229 K C -0.328 176.020 176.600 -0.419 0.000 1.023 229 K CA 0.259 56.427 56.287 -0.199 0.000 1.094 229 K CB 0.293 32.667 32.500 -0.211 0.000 0.841 229 K HN 0.061 nan 8.250 nan 0.000 0.523 230 H N -1.017 118.028 119.070 -0.042 0.000 2.747 230 H HA 0.236 4.791 4.556 -0.001 0.000 0.371 230 H C 0.149 175.427 175.328 -0.084 0.000 1.161 230 H CA -0.916 55.071 56.048 -0.102 0.000 1.167 230 H CB 2.082 31.731 29.762 -0.188 0.000 1.732 230 H HN -0.233 nan 8.280 nan 0.000 0.544 231 K N 1.203 121.600 120.400 -0.005 0.000 2.306 231 K HA 0.185 4.504 4.320 -0.001 0.000 0.200 231 K C -0.320 176.292 176.600 0.021 0.000 1.083 231 K CA 0.572 56.878 56.287 0.032 0.000 0.959 231 K CB 0.848 33.352 32.500 0.006 0.000 0.994 231 K HN 0.328 nan 8.250 nan 0.000 0.492 232 V N 2.444 122.235 119.914 -0.205 0.000 2.398 232 V HA 0.268 4.388 4.120 -0.001 0.000 0.286 232 V C -1.095 174.621 176.094 -0.630 0.000 1.026 232 V CA -0.696 61.452 62.300 -0.254 0.000 0.868 232 V CB 0.891 32.612 31.823 -0.170 0.000 0.982 232 V HN 0.057 nan 8.190 nan 0.000 0.443 233 Y N 2.830 122.877 120.300 -0.421 0.000 2.328 233 Y HA 0.751 5.301 4.550 -0.001 0.000 0.336 233 Y C 0.295 176.018 175.900 -0.296 0.000 0.960 233 Y CA -0.486 57.350 58.100 -0.441 0.000 1.134 233 Y CB 2.095 39.995 38.460 -0.933 0.000 1.166 233 Y HN 0.721 nan 8.280 nan 0.000 0.464 234 A N 2.126 124.969 122.820 0.039 0.000 2.422 234 A HA 0.615 4.934 4.320 -0.001 0.000 0.302 234 A C -1.469 176.081 177.584 -0.056 0.000 1.041 234 A CA -0.724 51.303 52.037 -0.016 0.000 0.708 234 A CB 0.910 19.869 19.000 -0.067 0.000 1.257 234 A HN 0.852 nan 8.150 nan 0.000 0.414 235 c N 2.090 120.549 118.600 -0.234 0.000 2.281 235 c HA 0.697 5.266 4.570 -0.001 0.000 0.325 235 c C -0.059 173.834 174.090 -0.328 0.000 1.282 235 c CA -0.245 55.758 56.329 -0.543 0.000 1.640 235 c CB -0.304 41.776 42.510 -0.717 0.000 2.288 235 c HN 0.896 nan 8.230 nan 0.000 0.507 236 E N 3.818 123.832 120.200 -0.310 0.000 2.133 236 E HA 0.592 4.942 4.350 -0.001 0.000 0.274 236 E C -1.175 175.302 176.600 -0.205 0.000 0.930 236 E CA -0.296 55.981 56.400 -0.204 0.000 0.770 236 E CB 1.508 31.119 29.700 -0.149 0.000 1.104 236 E HN 0.654 nan 8.360 nan 0.000 0.403 237 V N 3.654 123.466 119.914 -0.171 0.000 2.487 237 V HA 0.369 4.488 4.120 -0.001 0.000 0.298 237 V C -0.286 175.741 176.094 -0.112 0.000 1.028 237 V CA -0.700 61.503 62.300 -0.162 0.000 0.860 237 V CB 2.091 33.803 31.823 -0.185 0.000 0.991 237 V HN 0.683 nan 8.190 nan 0.000 0.427 238 T N 4.729 119.226 114.554 -0.095 0.000 2.797 238 T HA 0.608 4.958 4.350 -0.001 0.000 0.279 238 T C -0.783 173.908 174.700 -0.015 0.000 0.991 238 T CA -0.345 61.721 62.100 -0.058 0.000 0.979 238 T CB 0.710 69.540 68.868 -0.063 0.000 0.943 238 T HN 0.787 nan 8.240 nan 0.000 0.444 239 H N 1.330 120.329 119.070 -0.118 0.000 3.042 239 H HA 0.211 4.766 4.556 -0.001 0.000 0.346 239 H C 0.273 175.563 175.328 -0.064 0.000 1.294 239 H CA -0.474 55.504 56.048 -0.117 0.000 1.141 239 H CB 2.052 31.716 29.762 -0.163 0.000 1.872 239 H HN 0.635 nan 8.280 nan 0.000 0.541 240 Q N 1.820 121.187 119.800 -0.723 0.000 2.170 240 Q HA -0.050 4.289 4.340 -0.001 0.000 0.203 240 Q C 1.483 177.423 176.000 -0.099 0.000 0.976 240 Q CA 1.633 57.214 55.803 -0.369 0.000 0.858 240 Q CB -0.083 28.404 28.738 -0.418 0.000 0.907 240 Q HN 0.807 nan 8.270 nan 0.000 0.433 241 G N -0.107 108.771 108.800 0.129 0.000 2.744 241 G HA2 0.073 4.033 3.960 -0.001 0.000 0.211 241 G HA3 0.073 4.033 3.960 -0.001 0.000 0.211 241 G C 0.302 175.286 174.900 0.139 0.000 1.143 241 G CA -0.077 45.158 45.100 0.225 0.000 0.788 241 G HN 0.134 nan 8.290 nan 0.000 0.534 242 L N 1.430 122.720 121.223 0.112 0.000 2.287 242 L HA 0.225 4.564 4.340 -0.001 0.000 0.287 242 L C 1.667 178.543 176.870 0.010 0.000 1.022 242 L CA -0.581 54.286 54.840 0.046 0.000 0.814 242 L CB 1.987 44.066 42.059 0.033 0.000 1.217 242 L HN 0.147 nan 8.230 nan 0.000 0.420 243 S N 0.586 116.287 115.700 0.002 0.000 2.400 243 S HA -0.089 4.380 4.470 -0.001 0.000 0.232 243 S C 0.835 175.425 174.600 -0.016 0.000 1.025 243 S CA 0.674 58.870 58.200 -0.007 0.000 0.993 243 S CB -0.012 63.184 63.200 -0.006 0.000 0.808 243 S HN 0.560 nan 8.310 nan 0.000 0.478 244 S N 0.879 116.567 115.700 -0.020 0.000 2.570 244 S HA 0.598 5.067 4.470 -0.001 0.000 0.270 244 S C -3.081 171.498 174.600 -0.035 0.000 1.149 244 S CA -1.565 56.618 58.200 -0.028 0.000 0.837 244 S CB 1.391 64.574 63.200 -0.028 0.000 1.124 244 S HN 0.015 nan 8.310 nan 0.000 0.465 245 P HA 0.171 nan 4.420 nan 0.000 0.265 245 P C -1.224 176.037 177.300 -0.066 0.000 1.193 245 P CA -0.218 62.847 63.100 -0.058 0.000 0.765 245 P CB 0.341 32.004 31.700 -0.062 0.000 0.823 246 V N 4.047 123.912 119.914 -0.082 0.000 2.427 246 V HA 0.256 4.376 4.120 -0.001 0.000 0.286 246 V C 0.430 176.458 176.094 -0.111 0.000 1.034 246 V CA -0.062 62.183 62.300 -0.092 0.000 0.893 246 V CB 1.530 33.292 31.823 -0.102 0.000 0.982 246 V HN 0.506 nan 8.190 nan 0.000 0.452 247 T N 5.939 120.434 114.554 -0.099 0.000 2.767 247 T HA 0.411 4.761 4.350 -0.001 0.000 0.284 247 T C -0.263 174.376 174.700 -0.102 0.000 0.973 247 T CA -0.706 61.331 62.100 -0.106 0.000 0.996 247 T CB 0.646 69.464 68.868 -0.083 0.000 0.927 247 T HN 0.435 nan 8.240 nan 0.000 0.456 248 K N 2.771 123.102 120.400 -0.114 0.000 2.206 248 K HA 0.681 5.000 4.320 -0.001 0.000 0.264 248 K C -0.235 176.343 176.600 -0.037 0.000 0.967 248 K CA -0.635 55.603 56.287 -0.081 0.000 0.844 248 K CB 1.914 34.355 32.500 -0.099 0.000 1.099 248 K HN 0.791 nan 8.250 nan 0.000 0.441 249 S N 1.287 116.996 115.700 0.014 0.000 2.638 249 S HA 0.810 5.279 4.470 -0.001 0.000 0.274 249 S C -0.872 173.817 174.600 0.148 0.000 1.157 249 S CA -0.967 57.245 58.200 0.020 0.000 0.826 249 S CB 1.131 64.310 63.200 -0.035 0.000 1.139 249 S HN 0.487 nan 8.310 nan 0.000 0.474 250 F N -0.900 119.137 119.950 0.144 0.000 2.613 250 F HA 0.733 5.259 4.527 -0.001 0.000 0.310 250 F C -1.195 174.706 175.800 0.168 0.000 1.085 250 F CA -1.145 56.937 58.000 0.136 0.000 0.945 250 F CB 0.972 40.056 39.000 0.140 0.000 1.298 250 F HN 0.645 nan 8.300 nan 0.000 0.455 251 N N 2.071 120.979 118.700 0.347 0.000 2.408 251 N HA 0.432 5.172 4.740 -0.001 0.000 0.280 251 N C -0.584 175.143 175.510 0.361 0.000 1.002 251 N CA -0.996 52.207 53.050 0.255 0.000 0.907 251 N CB 1.764 40.334 38.487 0.138 0.000 1.161 251 N HN 0.512 nan 8.380 nan 0.000 0.488 252 R N 0.000 120.714 120.500 0.356 0.000 2.786 252 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 252 R CA 0.000 56.279 56.100 0.299 0.000 0.921 252 R CB 0.000 30.425 30.300 0.208 0.000 0.687 252 R HN 0.000 nan 8.270 nan 0.000 0.535