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_E 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 NRG 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 0.000 176.305 176.300 0.009 0.000 2.045 1 D CA 0.000 54.007 54.000 0.011 0.000 0.868 1 D CB 0.000 40.807 40.800 0.012 0.000 0.688 2 I N 2.370 122.941 120.570 0.002 0.000 2.306 2 I HA 0.243 4.410 4.170 -0.005 0.000 0.288 2 I C -0.048 176.075 176.117 0.010 0.000 1.036 2 I CA -0.565 60.736 61.300 0.001 0.000 1.221 2 I CB 1.441 39.429 38.000 -0.020 0.000 1.385 2 I HN -0.000 nan 8.210 nan 0.000 0.472 3 V N 7.814 127.743 119.914 0.025 0.000 2.470 3 V HA 0.178 4.295 4.120 -0.005 0.000 0.276 3 V C 0.350 176.470 176.094 0.044 0.000 1.040 3 V CA -0.131 62.193 62.300 0.039 0.000 1.008 3 V CB 0.852 32.701 31.823 0.042 0.000 0.990 3 V HN 0.469 nan 8.190 nan 0.000 0.477 4 L N 5.121 126.375 121.223 0.052 0.000 2.287 4 L HA 0.525 4.862 4.340 -0.005 0.000 0.287 4 L C 0.084 177.002 176.870 0.081 0.000 1.022 4 L CA -0.163 54.709 54.840 0.054 0.000 0.814 4 L CB 1.724 43.797 42.059 0.022 0.000 1.217 4 L HN 0.567 nan 8.230 nan 0.000 0.420 5 T N 2.579 117.186 114.554 0.087 0.000 2.786 5 T HA 0.358 4.705 4.350 -0.005 0.000 0.283 5 T C -0.304 174.466 174.700 0.117 0.000 0.992 5 T CA -0.564 61.593 62.100 0.096 0.000 0.954 5 T CB 1.490 70.407 68.868 0.082 0.000 0.934 5 T HN 0.476 nan 8.240 nan 0.000 0.440 6 Q N 1.557 121.434 119.800 0.128 0.000 2.230 6 Q HA 0.677 5.014 4.340 -0.005 0.000 0.253 6 Q C -0.487 175.595 176.000 0.137 0.000 0.919 6 Q CA -0.541 55.360 55.803 0.164 0.000 0.908 6 Q CB 1.493 30.344 28.738 0.188 0.000 1.245 6 Q HN 0.511 nan 8.270 nan 0.000 0.437 7 S N 1.984 117.772 115.700 0.147 0.000 2.541 7 S HA 0.600 5.067 4.470 -0.005 0.000 0.280 7 S C -2.527 172.132 174.600 0.099 0.000 1.112 7 S CA -1.175 57.089 58.200 0.107 0.000 0.925 7 S CB 1.661 64.913 63.200 0.088 0.000 1.067 7 S HN 0.436 nan 8.310 nan 0.000 0.479 8 P HA 0.385 nan 4.420 nan 0.000 0.279 8 P C 0.286 177.628 177.300 0.071 0.000 1.276 8 P CA -0.429 62.709 63.100 0.064 0.000 0.801 8 P CB 0.639 32.368 31.700 0.048 0.000 1.127 9 A N 0.294 123.150 122.820 0.060 0.000 1.933 9 A HA -0.002 4.315 4.320 -0.005 0.000 0.218 9 A C 0.887 178.509 177.584 0.063 0.000 1.175 9 A CA 1.656 53.728 52.037 0.058 0.000 0.628 9 A CB -1.180 17.847 19.000 0.045 0.000 0.814 9 A HN 0.611 nan 8.150 nan 0.000 0.444 10 T N -0.457 114.134 114.554 0.060 0.000 2.886 10 T HA 0.556 4.903 4.350 -0.005 0.000 0.292 10 T C -1.474 173.273 174.700 0.078 0.000 1.012 10 T CA -0.365 61.780 62.100 0.076 0.000 0.982 10 T CB 1.658 70.562 68.868 0.061 0.000 1.018 10 T HN 0.026 nan 8.240 nan 0.000 0.451 11 L N 2.827 124.110 121.223 0.101 0.000 2.319 11 L HA 0.573 4.910 4.340 -0.005 0.000 0.281 11 L C -0.316 176.649 176.870 0.158 0.000 1.005 11 L CA -0.256 54.641 54.840 0.096 0.000 0.828 11 L CB 1.653 43.744 42.059 0.053 0.000 1.227 11 L HN 0.629 nan 8.230 nan 0.000 0.415 12 S N 5.888 121.684 115.700 0.160 0.000 2.448 12 S HA 0.804 5.271 4.470 -0.005 0.000 0.320 12 S C -0.401 174.319 174.600 0.199 0.000 1.071 12 S CA -0.423 57.911 58.200 0.223 0.000 1.113 12 S CB 0.414 63.761 63.200 0.245 0.000 0.972 12 S HN 0.423 nan 8.310 nan 0.000 0.465 13 L N 1.353 122.728 121.223 0.253 0.000 2.403 13 L HA 0.599 4.936 4.340 -0.005 0.000 0.253 13 L C -0.354 176.667 176.870 0.253 0.000 1.045 13 L CA -0.836 54.139 54.840 0.225 0.000 0.845 13 L CB 2.286 44.462 42.059 0.195 0.000 1.447 13 L HN 0.405 nan 8.230 nan 0.000 0.411 14 S N 0.310 116.120 115.700 0.183 0.000 2.549 14 S HA 0.546 5.013 4.470 -0.005 0.000 0.297 14 S C -2.606 172.141 174.600 0.245 0.000 1.115 14 S CA -1.244 57.048 58.200 0.153 0.000 1.059 14 S CB 1.638 64.870 63.200 0.053 0.000 1.046 14 S HN 0.284 nan 8.310 nan 0.000 0.506 15 P HA 0.192 nan 4.420 nan 0.000 0.265 15 P C 1.002 178.353 177.300 0.086 0.000 1.187 15 P CA 1.021 64.253 63.100 0.220 0.000 0.766 15 P CB 0.180 31.991 31.700 0.186 0.000 0.820 16 G N 1.212 110.031 108.800 0.031 0.000 2.258 16 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.233 16 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.233 16 G C 0.161 175.048 174.900 -0.021 0.000 1.006 16 G CA -0.263 44.836 45.100 -0.003 0.000 0.620 16 G HN 0.554 nan 8.290 nan 0.000 0.511 17 E N 0.364 120.560 120.200 -0.007 0.000 2.345 17 E HA 0.480 4.827 4.350 -0.005 0.000 0.259 17 E C 0.549 177.104 176.600 -0.075 0.000 1.117 17 E CA -0.722 55.664 56.400 -0.024 0.000 0.913 17 E CB 0.953 30.660 29.700 0.011 0.000 1.057 17 E HN 0.372 nan 8.360 nan 0.000 0.432 18 R N 0.256 120.708 120.500 -0.080 0.000 2.459 18 R HA 0.453 4.790 4.340 -0.005 0.000 0.281 18 R C -1.289 174.929 176.300 -0.136 0.000 1.050 18 R CA -0.084 55.943 56.100 -0.121 0.000 1.055 18 R CB 0.889 31.130 30.300 -0.099 0.000 1.045 18 R HN 0.477 nan 8.270 nan 0.000 0.495 19 A N 2.401 125.100 122.820 -0.200 0.000 2.355 19 A HA 0.514 4.831 4.320 -0.005 0.000 0.317 19 A C -1.129 176.327 177.584 -0.214 0.000 1.094 19 A CA -0.628 51.286 52.037 -0.205 0.000 0.764 19 A CB 1.969 20.798 19.000 -0.284 0.000 1.230 19 A HN 0.692 nan 8.150 nan 0.000 0.448 20 T N 2.897 117.355 114.554 -0.160 0.000 2.815 20 T HA 0.538 4.885 4.350 -0.005 0.000 0.289 20 T C -0.881 173.744 174.700 -0.125 0.000 1.000 20 T CA -0.101 61.910 62.100 -0.147 0.000 0.958 20 T CB 0.368 69.183 68.868 -0.089 0.000 0.944 20 T HN 0.379 nan 8.240 nan 0.000 0.442 21 L N 2.749 123.865 121.223 -0.178 0.000 2.307 21 L HA 0.610 4.947 4.340 -0.005 0.000 0.284 21 L C 0.341 177.240 176.870 0.049 0.000 1.023 21 L CA -0.225 54.555 54.840 -0.099 0.000 0.810 21 L CB 1.930 43.849 42.059 -0.233 0.000 1.231 21 L HN 0.528 nan 8.230 nan 0.000 0.423 22 S N 0.943 116.754 115.700 0.185 0.000 2.472 22 S HA 0.546 5.012 4.470 -0.005 0.000 0.303 22 S C -0.999 173.841 174.600 0.399 0.000 1.099 22 S CA -0.558 57.802 58.200 0.267 0.000 1.077 22 S CB 1.523 64.817 63.200 0.158 0.000 1.031 22 S HN 0.695 nan 8.310 nan 0.000 0.487 23 c N 5.127 124.003 118.600 0.461 0.000 2.344 23 c HA 0.592 5.158 4.570 -0.005 0.000 0.326 23 c C -0.420 173.843 174.090 0.289 0.000 1.201 23 c CA -0.610 55.908 56.329 0.315 0.000 1.410 23 c CB -0.325 42.251 42.510 0.110 0.000 2.070 23 c HN 0.832 nan 8.230 nan 0.000 0.445 24 R N 3.627 124.245 120.500 0.197 0.000 2.514 24 R HA 0.750 5.086 4.340 -0.005 0.000 0.301 24 R C -0.368 176.019 176.300 0.147 0.000 0.962 24 R CA -0.060 56.145 56.100 0.174 0.000 0.882 24 R CB 2.006 32.375 30.300 0.115 0.000 1.143 24 R HN 0.869 nan 8.270 nan 0.000 0.452 25 A N 1.186 124.103 122.820 0.162 0.000 2.325 25 A HA 0.301 4.618 4.320 -0.005 0.000 0.333 25 A C 0.975 178.607 177.584 0.080 0.000 1.155 25 A CA -0.491 51.618 52.037 0.120 0.000 0.814 25 A CB 1.114 20.210 19.000 0.159 0.000 1.206 25 A HN 0.835 nan 8.150 nan 0.000 0.482 26 S N 0.834 116.567 115.700 0.055 0.000 2.447 26 S HA -0.026 4.441 4.470 -0.005 0.000 0.233 26 S C 0.667 175.287 174.600 0.034 0.000 1.006 26 S CA 1.163 59.387 58.200 0.041 0.000 0.957 26 S CB -0.468 62.752 63.200 0.034 0.000 0.773 26 S HN 0.878 nan 8.310 nan 0.000 0.507 31 V N 4.030 124.019 119.914 0.126 0.000 2.334 31 V HA 0.412 4.529 4.120 -0.005 0.000 0.267 31 V C 0.892 176.994 176.094 0.013 0.000 1.040 31 V CA -0.402 61.933 62.300 0.059 0.000 0.866 31 V CB 0.921 32.773 31.823 0.049 0.000 1.019 31 V HN 0.886 nan 8.190 nan 0.000 0.468 32 S N 4.924 120.584 115.700 -0.065 0.000 2.593 32 S HA 0.189 4.656 4.470 -0.005 0.000 0.300 32 S C 0.660 175.146 174.600 -0.190 0.000 1.267 32 S CA 0.745 58.873 58.200 -0.119 0.000 1.065 32 S CB -0.173 62.931 63.200 -0.160 0.000 0.807 32 S HN 1.126 nan 8.310 nan 0.000 0.499 40 Y N 1.573 121.654 120.300 -0.364 0.000 2.734 40 Y HA 0.253 4.799 4.550 -0.005 0.000 0.353 40 Y C 0.170 175.342 175.900 -1.213 0.000 1.244 40 Y CA -0.152 57.428 58.100 -0.867 0.000 1.950 40 Y CB -0.037 37.906 38.460 -0.861 0.000 2.028 40 Y HN 0.228 nan 8.280 nan 0.000 0.421 41 L N 1.411 122.245 121.223 -0.648 0.000 2.410 41 L HA 0.845 5.182 4.340 -0.005 0.000 0.270 41 L C -0.850 175.890 176.870 -0.216 0.000 0.983 41 L CA -0.566 53.917 54.840 -0.595 0.000 0.822 41 L CB 1.512 42.977 42.059 -0.989 0.000 1.285 41 L HN 0.283 nan 8.230 nan 0.000 0.409 42 A N 3.957 126.688 122.820 -0.149 0.000 2.430 42 A HA 0.863 5.180 4.320 -0.005 0.000 0.300 42 A C -2.173 175.244 177.584 -0.278 0.000 1.124 42 A CA -0.521 51.485 52.037 -0.052 0.000 0.766 42 A CB 1.254 20.283 19.000 0.048 0.000 1.328 42 A HN 0.713 nan 8.150 nan 0.000 0.424 43 W N -0.268 120.925 121.300 -0.178 0.000 2.739 43 W HA 0.662 5.319 4.660 -0.005 0.000 0.331 43 W C -1.347 174.977 176.519 -0.325 0.000 1.049 43 W CA 0.042 57.342 57.345 -0.074 0.000 1.234 43 W CB 1.636 31.132 29.460 0.061 0.000 1.404 43 W HN 0.624 nan 8.180 nan 0.000 0.477 44 Y N 0.999 121.590 120.300 0.484 0.000 2.562 44 Y HA 0.450 4.997 4.550 -0.005 0.000 0.343 44 Y C -0.046 176.002 175.900 0.247 0.000 1.025 44 Y CA -1.399 56.881 58.100 0.300 0.000 1.082 44 Y CB 2.050 40.635 38.460 0.208 0.000 1.264 44 Y HN 0.282 nan 8.280 nan 0.000 0.478 45 Q N 2.327 122.236 119.800 0.182 0.000 2.337 45 Q HA 0.444 4.781 4.340 -0.005 0.000 0.266 45 Q C -1.656 174.304 176.000 -0.067 0.000 1.023 45 Q CA -0.812 54.862 55.803 -0.214 0.000 0.829 45 Q CB 2.160 30.697 28.738 -0.335 0.000 1.306 45 Q HN 0.838 nan 8.270 nan 0.000 0.449 46 Q N 3.083 122.825 119.800 -0.097 0.000 2.289 46 Q HA 0.388 4.725 4.340 -0.005 0.000 0.270 46 Q C -1.727 174.269 176.000 -0.007 0.000 1.038 46 Q CA -0.527 55.279 55.803 0.005 0.000 0.812 46 Q CB 1.911 30.715 28.738 0.110 0.000 1.300 46 Q HN 0.561 nan 8.270 nan 0.000 0.427 47 K N 3.030 123.430 120.400 0.001 0.000 2.166 47 K HA 0.548 4.865 4.320 -0.005 0.000 0.245 47 K C -2.558 174.058 176.600 0.027 0.000 0.967 47 K CA -2.040 54.259 56.287 0.020 0.000 0.863 47 K CB 1.207 33.721 32.500 0.022 0.000 1.107 47 K HN 0.373 nan 8.250 nan 0.000 0.436 48 P HA -0.056 nan 4.420 nan 0.000 0.262 48 P C 0.461 177.771 177.300 0.017 0.000 1.182 48 P CA 0.955 64.075 63.100 0.033 0.000 0.761 48 P CB 0.357 32.080 31.700 0.038 0.000 0.795 49 G N 1.720 110.525 108.800 0.009 0.000 2.189 49 G HA2 -0.246 3.710 3.960 -0.005 0.000 0.267 49 G HA3 -0.246 3.710 3.960 -0.005 0.000 0.267 49 G C 0.011 174.905 174.900 -0.011 0.000 0.975 49 G CA -0.037 45.061 45.100 -0.003 0.000 0.644 49 G HN 0.627 nan 8.290 nan 0.000 0.537 50 Q N -0.196 119.598 119.800 -0.010 0.000 2.297 50 Q HA 0.749 5.086 4.340 -0.005 0.000 0.269 50 Q C 0.303 176.280 176.000 -0.038 0.000 1.051 50 Q CA -0.422 55.370 55.803 -0.020 0.000 0.869 50 Q CB 1.794 30.525 28.738 -0.012 0.000 1.346 50 Q HN 0.729 nan 8.270 nan 0.000 0.457 51 A N 1.831 124.622 122.820 -0.049 0.000 2.425 51 A HA 0.395 4.712 4.320 -0.005 0.000 0.242 51 A C -2.126 175.413 177.584 -0.074 0.000 1.077 51 A CA -0.851 51.139 52.037 -0.078 0.000 0.781 51 A CB -0.632 18.324 19.000 -0.073 0.000 1.020 51 A HN 0.398 nan 8.150 nan 0.000 0.494 52 P HA 0.282 nan 4.420 nan 0.000 0.270 52 P C -0.438 176.857 177.300 -0.009 0.000 1.223 52 P CA -0.099 62.945 63.100 -0.094 0.000 0.785 52 P CB 0.418 31.939 31.700 -0.299 0.000 0.923 53 R N 1.945 122.516 120.500 0.118 0.000 2.538 53 R HA 0.407 4.744 4.340 -0.005 0.000 0.292 53 R C -1.350 175.113 176.300 0.271 0.000 1.008 53 R CA -1.006 55.179 56.100 0.142 0.000 0.896 53 R CB 0.828 31.153 30.300 0.041 0.000 1.187 53 R HN 0.314 nan 8.270 nan 0.000 0.440 54 L N 5.445 126.829 121.223 0.269 0.000 2.462 54 L HA 0.141 4.477 4.340 -0.005 0.000 0.272 54 L C -0.084 176.788 176.870 0.004 0.000 1.166 54 L CA 0.647 55.566 54.840 0.130 0.000 0.880 54 L CB 0.752 42.879 42.059 0.113 0.000 1.142 54 L HN 0.874 nan 8.230 nan 0.000 0.473 55 L N 5.208 126.400 121.223 -0.052 0.000 2.433 55 L HA 0.326 4.663 4.340 -0.005 0.000 0.200 55 L C -0.127 176.756 176.870 0.021 0.000 1.059 55 L CA -0.009 54.787 54.840 -0.073 0.000 0.835 55 L CB 0.153 42.129 42.059 -0.139 0.000 1.076 55 L HN 0.411 nan 8.230 nan 0.000 0.481 56 I N -0.383 120.236 120.570 0.083 0.000 2.619 56 I HA 0.326 4.493 4.170 -0.005 0.000 0.292 56 I C -1.098 175.128 176.117 0.180 0.000 1.100 56 I CA -0.733 60.644 61.300 0.128 0.000 1.043 56 I CB 1.878 39.996 38.000 0.197 0.000 1.239 56 I HN 0.016 nan 8.210 nan 0.000 0.420 57 Y N 2.220 122.546 120.300 0.045 0.000 2.638 57 Y HA 0.739 5.285 4.550 -0.005 0.000 0.339 57 Y C -0.371 175.578 175.900 0.083 0.000 1.084 57 Y CA -1.196 56.929 58.100 0.042 0.000 1.068 57 Y CB 0.615 39.058 38.460 -0.028 0.000 1.294 57 Y HN 0.616 nan 8.280 nan 0.000 0.480 68 S N 0.099 115.828 115.700 0.049 0.000 2.800 68 S HA 0.436 4.903 4.470 -0.005 0.000 0.266 68 S C -0.186 174.355 174.600 -0.097 0.000 1.029 68 S CA -0.178 58.030 58.200 0.013 0.000 1.302 68 S CB 0.757 63.975 63.200 0.031 0.000 1.212 68 S HN 0.172 nan 8.310 nan 0.000 0.683 69 S N 2.467 118.002 115.700 -0.276 0.000 2.475 69 S HA 0.463 4.930 4.470 -0.005 0.000 0.281 69 S C -0.139 174.232 174.600 -0.381 0.000 1.198 69 S CA -0.595 57.335 58.200 -0.449 0.000 1.063 69 S CB 1.063 63.703 63.200 -0.932 0.000 0.972 69 S HN 0.438 nan 8.310 nan 0.000 0.486 70 R N 2.057 122.465 120.500 -0.153 0.000 2.340 70 R HA 0.467 4.804 4.340 -0.005 0.000 0.300 70 R C 0.331 176.675 176.300 0.073 0.000 1.069 70 R CA -0.325 55.761 56.100 -0.023 0.000 0.984 70 R CB 0.401 30.711 30.300 0.016 0.000 1.003 70 R HN 0.755 nan 8.270 nan 0.000 0.459 71 A N 3.080 125.993 122.820 0.154 0.000 2.386 71 A HA 0.147 4.464 4.320 -0.005 0.000 0.246 71 A C -0.042 177.610 177.584 0.112 0.000 1.089 71 A CA -0.189 51.983 52.037 0.225 0.000 0.790 71 A CB 0.272 19.367 19.000 0.158 0.000 1.042 71 A HN 0.780 nan 8.150 nan 0.000 0.497 72 T N 0.770 115.381 114.554 0.095 0.000 2.933 72 T HA 0.371 4.718 4.350 -0.005 0.000 0.306 72 T C 1.516 176.237 174.700 0.036 0.000 1.045 72 T CA 1.647 63.782 62.100 0.057 0.000 1.143 72 T CB 0.178 69.069 68.868 0.039 0.000 1.003 72 T HN 2.075 nan 8.240 nan 0.000 0.540 73 G N 2.034 110.853 108.800 0.032 0.000 2.189 73 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.267 73 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.267 73 G C 0.266 175.178 174.900 0.021 0.000 0.975 73 G CA 0.110 45.225 45.100 0.025 0.000 0.644 73 G HN 0.782 nan 8.290 nan 0.000 0.537 74 V N 1.976 121.900 119.914 0.017 0.000 2.530 74 V HA 0.382 4.499 4.120 -0.005 0.000 0.282 74 V C -1.102 175.036 176.094 0.072 0.000 1.048 74 V CA -1.274 61.023 62.300 -0.005 0.000 0.997 74 V CB 1.306 33.095 31.823 -0.056 0.000 0.987 74 V HN 0.128 nan 8.190 nan 0.000 0.477 75 P HA 0.042 nan 4.420 nan 0.000 0.266 75 P C 0.431 177.860 177.300 0.214 0.000 1.193 75 P CA 0.110 63.330 63.100 0.200 0.000 0.770 75 P CB 0.609 32.489 31.700 0.299 0.000 0.836 76 A N 3.747 126.635 122.820 0.113 0.000 2.209 76 A HA -0.154 4.162 4.320 -0.005 0.000 0.212 76 A C 1.878 179.492 177.584 0.049 0.000 1.158 76 A CA 0.930 53.013 52.037 0.076 0.000 0.742 76 A CB -0.836 18.186 19.000 0.037 0.000 0.790 76 A HN 0.668 nan 8.150 nan 0.000 0.472 77 R N -1.614 118.901 120.500 0.025 0.000 2.235 77 R HA 0.049 4.386 4.340 -0.005 0.000 0.213 77 R C -0.541 175.618 176.300 -0.235 0.000 1.059 77 R CA 0.396 56.417 56.100 -0.132 0.000 0.997 77 R CB -0.453 29.712 30.300 -0.226 0.000 0.884 77 R HN 0.331 nan 8.270 nan 0.000 0.462 78 F N 2.224 122.136 119.950 -0.064 0.000 2.411 78 F HA 0.277 4.801 4.527 -0.005 0.000 0.355 78 F C 0.301 176.048 175.800 -0.088 0.000 1.117 78 F CA -0.384 57.563 58.000 -0.088 0.000 1.139 78 F CB 1.545 40.515 39.000 -0.049 0.000 1.120 78 F HN 0.077 nan 8.300 nan 0.000 0.493 79 S N 1.841 117.552 115.700 0.019 0.000 2.546 79 S HA 0.894 5.361 4.470 -0.005 0.000 0.274 79 S C -0.632 173.934 174.600 -0.056 0.000 1.121 79 S CA -0.860 57.336 58.200 -0.008 0.000 0.887 79 S CB 1.740 64.924 63.200 -0.027 0.000 1.094 79 S HN 0.855 nan 8.310 nan 0.000 0.474 80 G N 0.772 109.565 108.800 -0.011 0.000 2.448 80 G HA2 0.723 4.679 3.960 -0.005 0.000 0.324 80 G HA3 0.723 4.679 3.960 -0.005 0.000 0.324 80 G C -0.538 174.411 174.900 0.083 0.000 1.203 80 G CA -0.533 44.583 45.100 0.026 0.000 0.954 80 G HN 1.468 nan 8.290 nan 0.000 0.480 81 S N -0.565 115.216 115.700 0.136 0.000 2.705 81 S HA 0.965 5.431 4.470 -0.005 0.000 0.280 81 S C -0.003 174.712 174.600 0.192 0.000 1.174 81 S CA -0.160 58.116 58.200 0.126 0.000 0.823 81 S CB 1.628 64.855 63.200 0.045 0.000 1.162 81 S HN 2.571 nan 8.310 nan 0.000 0.487 82 G N -0.182 108.657 108.800 0.065 0.000 2.497 82 G HA2 0.451 4.408 3.960 -0.005 0.000 0.686 82 G HA3 0.451 4.408 3.960 -0.005 0.000 0.686 82 G C -0.568 174.185 174.900 -0.245 0.000 1.288 82 G CA -0.024 44.994 45.100 -0.136 0.000 0.899 82 G HN 2.318 nan 8.290 nan 0.000 0.608 83 S N -0.945 114.378 115.700 -0.628 0.000 2.587 83 S HA 1.027 5.494 4.470 -0.005 0.000 0.269 83 S C 0.689 174.967 174.600 -0.536 0.000 1.154 83 S CA 0.580 58.541 58.200 -0.399 0.000 0.824 83 S CB 1.263 64.395 63.200 -0.113 0.000 1.118 83 S HN 3.259 nan 8.310 nan 0.000 0.462 88 D N 0.788 120.966 120.400 -0.371 0.000 2.414 88 D HA 0.621 5.258 4.640 -0.005 0.000 0.232 88 D C -1.315 174.719 176.300 -0.443 0.000 1.070 88 D CA -0.205 53.655 54.000 -0.234 0.000 0.839 88 D CB 0.875 41.590 40.800 -0.141 0.000 1.079 88 D HN 0.205 nan 8.370 nan 0.000 0.521 89 F N 0.605 120.632 119.950 0.129 0.000 2.561 89 F HA 0.450 4.973 4.527 -0.005 0.000 0.321 89 F C 0.829 176.806 175.800 0.296 0.000 1.065 89 F CA -0.655 57.472 58.000 0.212 0.000 0.934 89 F CB 2.295 41.434 39.000 0.231 0.000 1.215 89 F HN 0.039 nan 8.300 nan 0.000 0.471 90 T N 0.577 115.394 114.554 0.438 0.000 2.933 90 T HA 0.655 5.002 4.350 -0.005 0.000 0.305 90 T C -1.778 172.886 174.700 -0.060 0.000 1.092 90 T CA -0.758 61.471 62.100 0.214 0.000 1.008 90 T CB 1.610 70.509 68.868 0.052 0.000 1.102 90 T HN 0.577 nan 8.240 nan 0.000 0.469 91 L N 2.533 123.415 121.223 -0.568 0.000 2.296 91 L HA 0.766 5.103 4.340 -0.005 0.000 0.286 91 L C -0.463 176.118 176.870 -0.482 0.000 1.023 91 L CA 0.160 54.481 54.840 -0.866 0.000 0.812 91 L CB 1.778 42.782 42.059 -1.758 0.000 1.223 91 L HN 0.961 nan 8.230 nan 0.000 0.421 92 T N 6.424 120.782 114.554 -0.327 0.000 2.792 92 T HA 0.569 4.915 4.350 -0.005 0.000 0.280 92 T C -0.181 174.331 174.700 -0.312 0.000 0.990 92 T CA -0.140 61.798 62.100 -0.271 0.000 0.960 92 T CB 0.905 69.665 68.868 -0.180 0.000 0.939 92 T HN 0.424 nan 8.240 nan 0.000 0.439 93 I N 3.173 123.506 120.570 -0.394 0.000 2.330 93 I HA 0.169 4.336 4.170 -0.005 0.000 0.286 93 I C 1.586 177.487 176.117 -0.360 0.000 1.025 93 I CA -0.539 60.440 61.300 -0.535 0.000 1.197 93 I CB 1.392 38.968 38.000 -0.706 0.000 1.358 93 I HN 0.752 nan 8.210 nan 0.000 0.467 94 S N 2.741 118.267 115.700 -0.290 0.000 2.423 94 S HA -0.065 4.402 4.470 -0.005 0.000 0.231 94 S C 0.889 175.386 174.600 -0.171 0.000 1.014 94 S CA 0.291 58.378 58.200 -0.189 0.000 0.965 94 S CB 0.058 63.174 63.200 -0.139 0.000 0.785 94 S HN 0.577 nan 8.310 nan 0.000 0.495 95 S N 0.173 115.750 115.700 -0.205 0.000 2.680 95 S HA 0.484 4.950 4.470 -0.005 0.000 0.262 95 S C -0.835 173.654 174.600 -0.185 0.000 1.138 95 S CA -0.794 57.314 58.200 -0.153 0.000 1.072 95 S CB 0.337 63.477 63.200 -0.101 0.000 1.097 95 S HN 0.401 nan 8.310 nan 0.000 0.468 96 L N 4.184 125.298 121.223 -0.183 0.000 2.455 96 L HA 0.363 4.699 4.340 -0.005 0.000 0.272 96 L C 0.615 177.420 176.870 -0.109 0.000 1.174 96 L CA 0.001 54.698 54.840 -0.240 0.000 0.869 96 L CB 0.415 42.289 42.059 -0.309 0.000 1.130 96 L HN 0.555 nan 8.230 nan 0.000 0.474 97 E N 4.684 124.822 120.200 -0.104 0.000 2.248 97 E HA 0.238 4.584 4.350 -0.005 0.000 0.272 97 E C -1.641 175.031 176.600 0.120 0.000 1.008 97 E CA -2.021 54.392 56.400 0.022 0.000 0.856 97 E CB 1.087 30.805 29.700 0.031 0.000 1.120 97 E HN 0.282 nan 8.360 nan 0.000 0.397 98 P HA -0.203 nan 4.420 nan 0.000 0.216 98 P C 0.927 178.428 177.300 0.336 0.000 1.150 98 P CA 1.425 64.736 63.100 0.351 0.000 0.843 98 P CB 0.199 32.008 31.700 0.182 0.000 0.787 99 E N -0.335 119.981 120.200 0.193 0.000 2.515 99 E HA -0.145 4.201 4.350 -0.005 0.000 0.201 99 E C 0.347 177.056 176.600 0.180 0.000 1.071 99 E CA 0.844 57.347 56.400 0.171 0.000 0.880 99 E CB -0.766 29.011 29.700 0.128 0.000 0.828 99 E HN 0.258 nan 8.360 nan 0.000 0.540 100 D N 0.329 120.801 120.400 0.120 0.000 2.339 100 D HA 0.074 4.711 4.640 -0.005 0.000 0.217 100 D C -0.383 175.925 176.300 0.014 0.000 1.050 100 D CA 0.020 54.080 54.000 0.101 0.000 0.856 100 D CB -0.231 40.525 40.800 -0.074 0.000 0.922 100 D HN 0.119 nan 8.370 nan 0.000 0.518 101 F N 1.380 121.446 119.950 0.194 0.000 2.466 101 F HA 0.434 4.958 4.527 -0.006 0.000 0.363 101 F C 0.948 176.855 175.800 0.179 0.000 1.109 101 F CA -0.246 57.867 58.000 0.188 0.000 1.161 101 F CB 0.568 39.635 39.000 0.112 0.000 1.117 101 F HN -0.161 nan 8.300 nan 0.000 0.539 102 A N 2.091 125.114 122.820 0.337 0.000 2.506 102 A HA 0.792 5.109 4.320 -0.005 0.000 0.305 102 A C -1.610 176.051 177.584 0.128 0.000 1.166 102 A CA -0.773 51.342 52.037 0.131 0.000 0.638 102 A CB 0.634 19.562 19.000 -0.121 0.000 1.336 102 A HN 0.249 nan 8.150 nan 0.000 0.493 103 V N 0.177 120.068 119.914 -0.038 0.000 2.532 103 V HA 0.587 4.704 4.120 -0.005 0.000 0.295 103 V C -1.322 174.653 176.094 -0.199 0.000 1.041 103 V CA -0.208 62.073 62.300 -0.031 0.000 0.926 103 V CB 1.121 32.898 31.823 -0.077 0.000 0.992 103 V HN 0.661 nan 8.190 nan 0.000 0.457 104 Y N 2.888 123.177 120.300 -0.018 0.000 2.376 104 Y HA 0.659 5.206 4.550 -0.005 0.000 0.340 104 Y C -0.634 175.354 175.900 0.146 0.000 0.965 104 Y CA -0.742 57.466 58.100 0.181 0.000 1.078 104 Y CB 1.746 40.353 38.460 0.245 0.000 1.193 104 Y HN 0.517 nan 8.280 nan 0.000 0.452 105 Y N 1.654 122.254 120.300 0.500 0.000 2.446 105 Y HA 0.579 5.126 4.550 -0.006 0.000 0.345 105 Y C 0.219 176.304 175.900 0.308 0.000 0.984 105 Y CA -1.225 57.104 58.100 0.381 0.000 1.058 105 Y CB 1.476 40.107 38.460 0.286 0.000 1.220 105 Y HN 0.766 nan 8.280 nan 0.000 0.455 106 c N 0.707 119.378 118.600 0.118 0.000 2.349 106 c HA 0.851 5.418 4.570 -0.005 0.000 0.361 106 c C -0.661 173.459 174.090 0.049 0.000 1.189 106 c CA -0.624 55.450 56.329 -0.426 0.000 2.155 106 c CB 0.935 42.766 42.510 -1.131 0.000 2.336 106 c HN 0.979 nan 8.230 nan 0.000 0.540 107 H N 1.106 120.045 119.070 -0.218 0.000 3.083 107 H HA 0.519 5.072 4.556 -0.005 0.000 0.339 107 H C -1.048 174.150 175.328 -0.216 0.000 1.020 107 H CA -0.035 55.914 56.048 -0.166 0.000 1.360 107 H CB 1.056 30.888 29.762 0.118 0.000 1.811 107 H HN 0.916 nan 8.280 nan 0.000 0.493 108 Q N 3.512 123.101 119.800 -0.351 0.000 2.256 108 Q HA 0.372 4.709 4.340 -0.005 0.000 0.257 108 Q C -1.149 174.591 176.000 -0.432 0.000 0.936 108 Q CA -0.718 54.801 55.803 -0.473 0.000 0.903 108 Q CB 1.336 29.877 28.738 -0.329 0.000 1.263 108 Q HN 0.701 nan 8.270 nan 0.000 0.440 109 Y N -0.182 119.873 120.300 -0.409 0.000 2.696 109 Y HA 0.412 4.959 4.550 -0.005 0.000 0.255 109 Y C 0.566 176.496 175.900 0.051 0.000 1.103 109 Y CA -0.401 57.571 58.100 -0.213 0.000 1.126 109 Y CB -0.076 38.211 38.460 -0.287 0.000 1.197 109 Y HN 0.675 nan 8.280 nan 0.000 0.574 110 S N -0.995 114.637 115.700 -0.114 0.000 2.603 110 S HA 0.124 4.591 4.470 -0.005 0.000 0.220 110 S C 0.016 174.590 174.600 -0.043 0.000 0.967 110 S CA 0.459 58.614 58.200 -0.075 0.000 0.920 110 S CB -0.510 62.594 63.200 -0.160 0.000 0.773 110 S HN 0.641 nan 8.310 nan 0.000 0.529 136 S N 3.558 119.270 115.700 0.020 0.000 2.252 136 S HA 0.521 4.988 4.470 -0.005 0.000 0.187 136 S C -2.478 172.129 174.600 0.012 0.000 1.587 136 S CA -0.926 57.285 58.200 0.018 0.000 1.215 136 S CB 0.701 63.909 63.200 0.014 0.000 1.085 136 S HN 0.082 nan 8.310 nan 0.000 0.466 137 P HA 0.140 nan 4.420 nan 0.000 0.265 137 P C 0.107 177.368 177.300 -0.065 0.000 1.193 137 P CA 0.224 63.321 63.100 -0.005 0.000 0.765 137 P CB 0.485 32.200 31.700 0.023 0.000 0.823 138 T N -0.298 114.177 114.554 -0.131 0.000 2.907 138 T HA 0.793 5.140 4.350 -0.005 0.000 0.290 138 T C -0.880 173.650 174.700 -0.283 0.000 1.066 138 T CA -0.665 61.377 62.100 -0.097 0.000 1.012 138 T CB 1.049 69.912 68.868 -0.008 0.000 1.184 138 T HN 0.071 nan 8.240 nan 0.000 0.522 139 F N -0.840 119.159 119.950 0.081 0.000 2.613 139 F HA 0.705 5.229 4.527 -0.005 0.000 0.314 139 F C 0.914 176.772 175.800 0.097 0.000 1.075 139 F CA -0.846 57.208 58.000 0.090 0.000 0.945 139 F CB 2.066 41.080 39.000 0.023 0.000 1.310 139 F HN 1.036 nan 8.300 nan 0.000 0.467 140 G N 0.149 109.142 108.800 0.322 0.000 2.580 140 G HA2 0.310 4.267 3.960 -0.005 0.000 0.278 140 G HA3 0.310 4.267 3.960 -0.005 0.000 0.278 140 G C 0.015 175.108 174.900 0.321 0.000 1.212 140 G CA -0.349 44.894 45.100 0.239 0.000 0.939 140 G HN 0.510 nan 8.290 nan 0.000 0.513 141 Q N -0.318 119.613 119.800 0.219 0.000 2.403 141 Q HA 0.221 4.558 4.340 -0.005 0.000 0.203 141 Q C 1.188 177.258 176.000 0.116 0.000 0.932 141 Q CA 0.653 56.578 55.803 0.203 0.000 0.945 141 Q CB 0.152 28.969 28.738 0.132 0.000 1.045 141 Q HN 1.165 nan 8.270 nan 0.000 0.511 142 G N 0.475 109.289 108.800 0.023 0.000 2.721 142 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.686 142 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.686 142 G C -0.666 174.195 174.900 -0.065 0.000 1.236 142 G CA -0.481 44.436 45.100 -0.304 0.000 0.786 142 G HN 0.071 nan 8.290 nan 0.000 0.616 143 T N 2.022 116.583 114.554 0.011 0.000 2.809 143 T HA 0.514 4.860 4.350 -0.005 0.000 0.284 143 T C 0.330 175.113 174.700 0.138 0.000 0.992 143 T CA -0.526 61.635 62.100 0.101 0.000 0.957 143 T CB 1.469 70.430 68.868 0.156 0.000 0.942 143 T HN 0.694 nan 8.240 nan 0.000 0.439 144 K N 3.185 123.656 120.400 0.118 0.000 2.258 144 K HA 0.485 4.802 4.320 -0.005 0.000 0.284 144 K C -0.781 175.947 176.600 0.213 0.000 1.051 144 K CA -0.491 55.898 56.287 0.170 0.000 0.923 144 K CB 0.554 33.138 32.500 0.140 0.000 1.046 144 K HN 0.315 nan 8.250 nan 0.000 0.474 145 V N 5.680 125.769 119.914 0.293 0.000 2.333 145 V HA 0.166 4.283 4.120 -0.005 0.000 0.274 145 V C -0.122 176.247 176.094 0.459 0.000 1.028 145 V CA -0.526 61.940 62.300 0.277 0.000 0.851 145 V CB 0.804 32.702 31.823 0.126 0.000 1.000 145 V HN 0.876 nan 8.190 nan 0.000 0.456 146 E N 5.282 125.753 120.200 0.452 0.000 2.221 146 E HA 0.640 4.987 4.350 -0.005 0.000 0.268 146 E C -0.932 175.836 176.600 0.280 0.000 0.933 146 E CA -1.040 55.600 56.400 0.399 0.000 0.809 146 E CB 1.961 31.866 29.700 0.341 0.000 1.190 146 E HN 0.512 nan 8.360 nan 0.000 0.406 147 I N 2.501 122.953 120.570 -0.197 0.000 2.517 147 I HA 0.082 4.249 4.170 -0.005 0.000 0.285 147 I C 0.662 176.651 176.117 -0.214 0.000 1.106 147 I CA 0.028 61.009 61.300 -0.531 0.000 1.402 147 I CB 0.377 37.942 38.000 -0.724 0.000 1.399 147 I HN 0.430 nan 8.210 nan 0.000 0.535 148 K N 6.926 127.254 120.400 -0.121 0.000 2.218 148 K HA 0.423 4.740 4.320 -0.005 0.000 0.276 148 K C -0.235 176.164 176.600 -0.335 0.000 1.022 148 K CA -0.520 55.698 56.287 -0.116 0.000 0.946 148 K CB 0.865 33.400 32.500 0.057 0.000 1.000 148 K HN 0.541 nan 8.250 nan 0.000 0.468 149 R N 1.699 121.837 120.500 -0.603 0.000 2.795 149 R HA 0.246 4.583 4.340 -0.005 0.000 0.268 149 R C -0.995 175.149 176.300 -0.260 0.000 1.041 149 R CA -0.476 55.341 56.100 -0.473 0.000 0.927 149 R CB 1.490 31.421 30.300 -0.615 0.000 1.235 149 R HN 0.688 nan 8.270 nan 0.000 0.463 150 T N 0.975 115.463 114.554 -0.109 0.000 2.906 150 T HA 0.066 4.413 4.350 -0.005 0.000 0.320 150 T C 0.134 174.918 174.700 0.140 0.000 1.088 150 T CA -0.091 62.022 62.100 0.022 0.000 1.120 150 T CB 0.377 69.254 68.868 0.014 0.000 1.000 150 T HN 0.269 nan 8.240 nan 0.000 0.550 151 V N 2.280 122.311 119.914 0.195 0.000 2.720 151 V HA 0.313 4.430 4.120 -0.005 0.000 0.307 151 V C 0.589 176.825 176.094 0.236 0.000 1.071 151 V CA 0.261 62.715 62.300 0.258 0.000 1.199 151 V CB 0.277 32.202 31.823 0.171 0.000 0.900 151 V HN 1.026 nan 8.190 nan 0.000 0.494 152 A N 5.009 128.025 122.820 0.328 0.000 2.569 152 A HA 0.772 5.088 4.320 -0.005 0.000 0.282 152 A C 0.044 177.798 177.584 0.282 0.000 1.165 152 A CA -0.037 52.153 52.037 0.256 0.000 0.747 152 A CB 0.821 19.950 19.000 0.214 0.000 1.215 152 A HN 1.348 nan 8.150 nan 0.000 0.431 153 A N 4.217 127.157 122.820 0.200 0.000 2.483 153 A HA 0.630 4.947 4.320 -0.005 0.000 0.238 153 A C -2.109 175.470 177.584 -0.009 0.000 1.070 153 A CA -0.781 51.291 52.037 0.059 0.000 0.770 153 A CB -0.337 18.713 19.000 0.083 0.000 1.008 153 A HN 0.563 nan 8.150 nan 0.000 0.497 154 P HA 0.232 nan 4.420 nan 0.000 0.276 154 P C -0.624 176.669 177.300 -0.012 0.000 1.244 154 P CA -0.363 62.749 63.100 0.019 0.000 0.801 154 P CB 0.883 32.514 31.700 -0.116 0.000 1.006 155 S N 0.283 116.022 115.700 0.066 0.000 2.528 155 S HA 0.325 4.792 4.470 -0.005 0.000 0.277 155 S C 0.279 174.815 174.600 -0.107 0.000 1.297 155 S CA -0.659 57.520 58.200 -0.035 0.000 1.052 155 S CB 0.219 63.503 63.200 0.140 0.000 0.917 155 S HN 0.238 nan 8.310 nan 0.000 0.492 156 V N 3.785 123.473 119.914 -0.377 0.000 2.435 156 V HA 0.575 4.691 4.120 -0.005 0.000 0.290 156 V C -0.800 174.934 176.094 -0.599 0.000 1.030 156 V CA -0.613 61.505 62.300 -0.304 0.000 0.881 156 V CB 0.490 32.172 31.823 -0.236 0.000 0.983 156 V HN 0.817 nan 8.190 nan 0.000 0.445 157 F N 4.317 124.212 119.950 -0.091 0.000 2.556 157 F HA 0.673 5.197 4.527 -0.005 0.000 0.314 157 F C -0.245 175.390 175.800 -0.276 0.000 1.106 157 F CA -0.572 57.295 58.000 -0.222 0.000 0.911 157 F CB 2.026 40.879 39.000 -0.245 0.000 1.190 157 F HN 0.331 nan 8.300 nan 0.000 0.448 158 I N 2.855 123.302 120.570 -0.205 0.000 2.509 158 I HA 0.580 4.746 4.170 -0.005 0.000 0.293 158 I C -1.693 174.222 176.117 -0.338 0.000 1.020 158 I CA -0.685 60.571 61.300 -0.072 0.000 1.088 158 I CB 1.338 39.456 38.000 0.196 0.000 1.267 158 I HN 0.444 nan 8.210 nan 0.000 0.430 159 F N 7.938 127.966 119.950 0.130 0.000 2.477 159 F HA 0.546 5.070 4.527 -0.004 0.000 0.335 159 F C -2.110 173.551 175.800 -0.233 0.000 1.130 159 F CA -2.137 55.827 58.000 -0.060 0.000 0.948 159 F CB 1.145 40.132 39.000 -0.022 0.000 1.154 159 F HN 0.264 nan 8.300 nan 0.000 0.439 160 P HA 0.167 nan 4.420 nan 0.000 0.273 160 P C -2.593 174.553 177.300 -0.257 0.000 1.250 160 P CA -1.298 61.378 63.100 -0.707 0.000 0.793 160 P CB -0.082 30.968 31.700 -1.083 0.000 1.011 161 P HA 0.021 nan 4.420 nan 0.000 0.272 161 P C 0.088 177.288 177.300 -0.166 0.000 1.223 161 P CA 0.106 63.058 63.100 -0.246 0.000 0.784 161 P CB 0.133 31.573 31.700 -0.433 0.000 0.923 162 S N 0.396 116.020 115.700 -0.126 0.000 2.593 162 S HA 0.090 4.557 4.470 -0.005 0.000 0.269 162 S C 0.843 175.399 174.600 -0.072 0.000 1.334 162 S CA -0.391 57.759 58.200 -0.084 0.000 1.015 162 S CB 0.311 63.468 63.200 -0.072 0.000 0.912 162 S HN 0.349 nan 8.310 nan 0.000 0.541 163 D N 0.728 121.106 120.400 -0.037 0.000 2.178 163 D HA -0.107 4.529 4.640 -0.005 0.000 0.201 163 D C 1.725 178.010 176.300 -0.025 0.000 0.980 163 D CA 1.032 55.022 54.000 -0.017 0.000 0.842 163 D CB -0.234 40.566 40.800 0.001 0.000 0.948 163 D HN 0.789 nan 8.370 nan 0.000 0.472 164 E N 0.623 120.803 120.200 -0.033 0.000 2.058 164 E HA -0.232 4.114 4.350 -0.005 0.000 0.194 164 E C 1.966 178.541 176.600 -0.041 0.000 0.997 164 E CA 1.040 57.420 56.400 -0.034 0.000 0.801 164 E CB 0.058 29.735 29.700 -0.037 0.000 0.746 164 E HN 0.337 nan 8.360 nan 0.000 0.450 165 Q N 0.236 120.000 119.800 -0.060 0.000 2.083 165 Q HA -0.087 4.250 4.340 -0.005 0.000 0.198 165 Q C 2.434 178.394 176.000 -0.067 0.000 0.969 165 Q CA 0.539 56.300 55.803 -0.070 0.000 0.838 165 Q CB -0.019 28.662 28.738 -0.096 0.000 0.900 165 Q HN 0.309 nan 8.270 nan 0.000 0.436 166 L N 0.916 122.095 121.223 -0.073 0.000 2.351 166 L HA -0.224 4.113 4.340 -0.005 0.000 0.220 166 L C 2.043 178.904 176.870 -0.014 0.000 1.127 166 L CA 1.252 56.062 54.840 -0.049 0.000 0.786 166 L CB -0.267 41.776 42.059 -0.027 0.000 0.914 166 L HN 0.249 nan 8.230 nan 0.000 0.443 167 K N -0.655 119.736 120.400 -0.016 0.000 2.228 167 K HA -0.054 4.262 4.320 -0.005 0.000 0.202 167 K C 2.139 178.733 176.600 -0.010 0.000 1.051 167 K CA 1.313 57.596 56.287 -0.007 0.000 0.960 167 K CB -0.115 32.381 32.500 -0.007 0.000 0.743 167 K HN 0.283 nan 8.250 nan 0.000 0.458 168 S N -0.006 115.682 115.700 -0.020 0.000 2.561 168 S HA 0.067 4.534 4.470 -0.005 0.000 0.225 168 S C 1.521 176.111 174.600 -0.017 0.000 0.977 168 S CA 0.722 58.910 58.200 -0.021 0.000 0.926 168 S CB -0.019 63.163 63.200 -0.030 0.000 0.769 168 S HN 0.496 nan 8.310 nan 0.000 0.533 169 G N -0.348 108.444 108.800 -0.014 0.000 2.213 169 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.226 169 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.226 169 G C 0.194 175.088 174.900 -0.011 0.000 0.992 169 G CA 0.133 45.230 45.100 -0.004 0.000 0.632 169 G HN 0.709 nan 8.290 nan 0.000 0.511 170 T N 0.354 114.886 114.554 -0.036 0.000 2.942 170 T HA 0.805 5.152 4.350 -0.005 0.000 0.289 170 T C -0.189 174.441 174.700 -0.118 0.000 1.044 170 T CA 0.319 62.385 62.100 -0.057 0.000 1.023 170 T CB 2.090 70.924 68.868 -0.056 0.000 1.123 170 T HN 1.498 nan 8.240 nan 0.000 0.512 171 A N 1.337 124.057 122.820 -0.167 0.000 2.353 171 A HA 0.703 5.020 4.320 -0.005 0.000 0.299 171 A C -0.296 177.131 177.584 -0.260 0.000 1.089 171 A CA -0.703 51.140 52.037 -0.322 0.000 0.736 171 A CB 1.075 19.678 19.000 -0.661 0.000 1.195 171 A HN 0.637 nan 8.150 nan 0.000 0.447 172 S N 1.009 116.568 115.700 -0.235 0.000 2.442 172 S HA 0.550 5.017 4.470 -0.005 0.000 0.297 172 S C -0.196 174.292 174.600 -0.187 0.000 1.131 172 S CA -0.478 57.611 58.200 -0.184 0.000 1.092 172 S CB 1.254 64.382 63.200 -0.120 0.000 0.998 172 S HN 0.655 nan 8.310 nan 0.000 0.478 173 V N 3.783 123.574 119.914 -0.204 0.000 2.384 173 V HA 0.481 4.598 4.120 -0.005 0.000 0.287 173 V C -0.330 175.798 176.094 0.055 0.000 1.020 173 V CA -0.743 61.494 62.300 -0.104 0.000 0.850 173 V CB 1.196 32.865 31.823 -0.257 0.000 0.987 173 V HN 0.636 nan 8.190 nan 0.000 0.436 174 V N 3.884 123.985 119.914 0.312 0.000 2.417 174 V HA 0.386 4.503 4.120 -0.005 0.000 0.291 174 V C -0.056 176.412 176.094 0.623 0.000 1.024 174 V CA -0.463 62.098 62.300 0.435 0.000 0.861 174 V CB 1.753 33.752 31.823 0.294 0.000 0.985 174 V HN 1.023 nan 8.190 nan 0.000 0.436 175 c N 7.128 126.105 118.600 0.629 0.000 2.303 175 c HA 0.789 5.356 4.570 -0.005 0.000 0.326 175 c C -0.363 173.901 174.090 0.289 0.000 1.285 175 c CA -0.563 55.969 56.329 0.339 0.000 1.675 175 c CB 0.256 42.754 42.510 -0.020 0.000 2.289 175 c HN 0.850 nan 8.230 nan 0.000 0.512 176 L N 7.446 128.847 121.223 0.296 0.000 2.307 176 L HA 0.683 5.020 4.340 -0.005 0.000 0.284 176 L C -1.200 175.818 176.870 0.247 0.000 1.023 176 L CA -0.178 54.848 54.840 0.310 0.000 0.810 176 L CB 1.283 43.592 42.059 0.417 0.000 1.231 176 L HN 0.503 nan 8.230 nan 0.000 0.423 177 L N 5.384 126.730 121.223 0.205 0.000 2.298 177 L HA 0.450 4.787 4.340 -0.005 0.000 0.284 177 L C -0.275 176.816 176.870 0.368 0.000 1.013 177 L CA -0.070 54.864 54.840 0.157 0.000 0.824 177 L CB 1.030 43.010 42.059 -0.131 0.000 1.221 177 L HN 0.741 nan 8.230 nan 0.000 0.418 178 N N 3.247 122.162 118.700 0.359 0.000 2.421 178 N HA 0.134 4.871 4.740 -0.005 0.000 0.285 178 N C -0.368 175.335 175.510 0.322 0.000 1.027 178 N CA -0.401 52.858 53.050 0.348 0.000 0.918 178 N CB 0.910 39.616 38.487 0.365 0.000 1.152 178 N HN 0.545 nan 8.380 nan 0.000 0.485 179 N N 1.922 120.745 118.700 0.205 0.000 2.652 179 N HA -0.240 4.497 4.740 -0.005 0.000 0.281 179 N C -1.252 174.338 175.510 0.134 0.000 1.084 179 N CA 0.859 53.951 53.050 0.069 0.000 0.775 179 N CB -1.160 37.364 38.487 0.061 0.000 0.923 179 N HN 0.390 nan 8.380 nan 0.000 0.558 180 F N -1.051 118.951 119.950 0.087 0.000 2.575 180 F HA 0.840 5.364 4.527 -0.006 0.000 0.330 180 F C -0.273 175.702 175.800 0.291 0.000 1.056 180 F CA -1.402 56.631 58.000 0.054 0.000 0.964 180 F CB 1.270 40.107 39.000 -0.272 0.000 1.258 180 F HN 0.074 nan 8.300 nan 0.000 0.484 181 Y N 1.672 122.192 120.300 0.366 0.000 2.482 181 Y HA 0.510 5.056 4.550 -0.005 0.000 0.334 181 Y C -2.969 173.200 175.900 0.447 0.000 1.091 181 Y CA -2.279 56.038 58.100 0.362 0.000 1.027 181 Y CB 2.509 41.077 38.460 0.180 0.000 1.306 181 Y HN 0.480 nan 8.280 nan 0.000 0.446 182 P HA 0.219 nan 4.420 nan 0.000 0.282 182 P C -0.121 177.116 177.300 -0.106 0.000 1.287 182 P CA -0.191 62.396 63.100 -0.854 0.000 0.792 182 P CB 1.160 32.423 31.700 -0.729 0.000 1.163 183 R N 0.089 120.420 120.500 -0.281 0.000 2.189 183 R HA -0.081 4.255 4.340 -0.005 0.000 0.223 183 R C 0.096 176.451 176.300 0.091 0.000 1.092 183 R CA 1.190 57.167 56.100 -0.206 0.000 0.989 183 R CB -1.274 28.538 30.300 -0.814 0.000 0.876 183 R HN 0.370 nan 8.270 nan 0.000 0.457 184 E N 0.583 120.773 120.200 -0.017 0.000 2.406 184 E HA 0.293 4.639 4.350 -0.005 0.000 0.258 184 E C -0.963 175.666 176.600 0.048 0.000 1.043 184 E CA 0.833 57.221 56.400 -0.020 0.000 0.929 184 E CB 1.006 30.653 29.700 -0.088 0.000 0.969 184 E HN 0.431 nan 8.360 nan 0.000 0.462 185 A N 3.734 126.565 122.820 0.018 0.000 2.488 185 A HA 0.589 4.906 4.320 -0.005 0.000 0.298 185 A C -1.023 176.521 177.584 -0.066 0.000 1.044 185 A CA -0.995 51.017 52.037 -0.041 0.000 0.693 185 A CB 1.254 20.099 19.000 -0.258 0.000 1.272 185 A HN 0.426 nan 8.150 nan 0.000 0.402 186 K N 1.620 121.974 120.400 -0.076 0.000 2.339 186 K HA 0.650 4.966 4.320 -0.005 0.000 0.264 186 K C -1.726 174.813 176.600 -0.101 0.000 0.986 186 K CA -0.249 55.998 56.287 -0.068 0.000 0.866 186 K CB 1.500 33.969 32.500 -0.052 0.000 1.103 186 K HN 0.431 nan 8.250 nan 0.000 0.441 187 V N 5.049 124.906 119.914 -0.096 0.000 2.409 187 V HA 0.332 4.449 4.120 -0.005 0.000 0.290 187 V C -0.735 175.279 176.094 -0.132 0.000 1.017 187 V CA -0.736 61.473 62.300 -0.152 0.000 0.841 187 V CB 1.262 32.990 31.823 -0.158 0.000 1.003 187 V HN 0.826 nan 8.190 nan 0.000 0.426 188 Q N 2.710 122.409 119.800 -0.169 0.000 2.306 188 Q HA 0.508 4.845 4.340 -0.005 0.000 0.265 188 Q C -1.466 174.419 176.000 -0.193 0.000 1.022 188 Q CA -0.545 55.202 55.803 -0.092 0.000 0.853 188 Q CB 2.738 31.449 28.738 -0.046 0.000 1.327 188 Q HN 0.701 nan 8.270 nan 0.000 0.449 189 W N 1.581 122.886 121.300 0.009 0.000 2.433 189 W HA 0.409 5.068 4.660 -0.002 0.000 0.315 189 W C -0.226 176.284 176.519 -0.016 0.000 1.087 189 W CA -0.343 57.013 57.345 0.017 0.000 1.205 189 W CB 1.219 30.707 29.460 0.046 0.000 1.288 189 W HN 0.240 nan 8.180 nan 0.000 0.504 190 K N 2.306 122.823 120.400 0.195 0.000 2.397 190 K HA 0.614 4.931 4.320 -0.005 0.000 0.253 190 K C -1.351 175.247 176.600 -0.003 0.000 0.932 190 K CA -0.900 55.422 56.287 0.059 0.000 0.795 190 K CB 2.290 34.782 32.500 -0.014 0.000 1.159 190 K HN 0.138 nan 8.250 nan 0.000 0.424 191 V N 3.407 123.242 119.914 -0.132 0.000 2.376 191 V HA 0.132 4.249 4.120 -0.005 0.000 0.287 191 V C -0.489 175.380 176.094 -0.376 0.000 1.015 191 V CA -0.625 61.443 62.300 -0.387 0.000 0.834 191 V CB 1.279 32.795 31.823 -0.512 0.000 1.001 191 V HN 0.880 nan 8.190 nan 0.000 0.428 192 D N 3.593 123.790 120.400 -0.338 0.000 2.837 192 D HA -0.249 4.388 4.640 -0.005 0.000 0.230 192 D C 0.981 177.209 176.300 -0.120 0.000 1.152 192 D CA 1.463 55.356 54.000 -0.179 0.000 0.736 192 D CB -1.191 39.566 40.800 -0.071 0.000 1.084 192 D HN 1.014 nan 8.370 nan 0.000 0.429 193 N N -2.467 116.160 118.700 -0.122 0.000 2.850 193 N HA -0.281 4.455 4.740 -0.005 0.000 0.249 193 N C -0.370 175.101 175.510 -0.064 0.000 1.060 193 N CA 0.749 53.751 53.050 -0.079 0.000 0.825 193 N CB -0.716 37.735 38.487 -0.060 0.000 1.132 193 N HN 0.436 nan 8.380 nan 0.000 0.564 194 A N 1.070 123.841 122.820 -0.082 0.000 2.260 194 A HA 0.564 4.881 4.320 -0.005 0.000 0.314 194 A C 0.068 177.627 177.584 -0.042 0.000 1.257 194 A CA -0.497 51.504 52.037 -0.060 0.000 0.871 194 A CB 1.116 20.072 19.000 -0.072 0.000 1.166 194 A HN 0.326 nan 8.150 nan 0.000 0.522 195 L N 2.303 123.516 121.223 -0.016 0.000 2.453 195 L HA 0.199 4.536 4.340 -0.005 0.000 0.272 195 L C 0.085 176.971 176.870 0.026 0.000 1.182 195 L CA 0.716 55.564 54.840 0.012 0.000 0.858 195 L CB 0.322 42.387 42.059 0.011 0.000 1.120 195 L HN 0.680 nan 8.230 nan 0.000 0.474 196 Q N 3.270 123.114 119.800 0.073 0.000 2.235 196 Q HA 0.421 4.758 4.340 -0.005 0.000 0.250 196 Q C -0.761 175.285 176.000 0.076 0.000 0.909 196 Q CA -0.238 55.609 55.803 0.072 0.000 0.910 196 Q CB 1.644 30.452 28.738 0.116 0.000 1.223 196 Q HN 0.734 nan 8.270 nan 0.000 0.432 197 S N -0.509 115.220 115.700 0.048 0.000 2.571 197 S HA 0.569 5.036 4.470 -0.005 0.000 0.284 197 S C 0.411 175.033 174.600 0.036 0.000 1.128 197 S CA 0.392 58.620 58.200 0.046 0.000 0.970 197 S CB 0.948 64.168 63.200 0.033 0.000 1.039 197 S HN 0.870 nan 8.310 nan 0.000 0.485 198 G N 3.844 112.668 108.800 0.040 0.000 2.184 198 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.264 198 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.264 198 G C 0.102 175.014 174.900 0.020 0.000 0.975 198 G CA 0.634 45.752 45.100 0.030 0.000 0.642 198 G HN 1.118 nan 8.290 nan 0.000 0.536 199 N N -0.088 118.620 118.700 0.013 0.000 2.351 199 N HA 0.391 5.128 4.740 -0.005 0.000 0.254 199 N C 0.154 175.632 175.510 -0.052 0.000 1.241 199 N CA 0.514 53.553 53.050 -0.019 0.000 0.883 199 N CB 0.286 38.755 38.487 -0.030 0.000 1.202 199 N HN 0.889 nan 8.380 nan 0.000 0.512 200 S N -1.024 114.672 115.700 -0.006 0.000 2.595 200 S HA 0.594 5.061 4.470 -0.005 0.000 0.281 200 S C -1.047 173.589 174.600 0.059 0.000 1.117 200 S CA -0.820 57.379 58.200 -0.001 0.000 0.873 200 S CB 2.270 65.504 63.200 0.056 0.000 1.108 200 S HN 0.129 nan 8.310 nan 0.000 0.477 201 Q N 0.516 120.358 119.800 0.070 0.000 2.375 201 Q HA 0.477 4.814 4.340 -0.005 0.000 0.271 201 Q C -1.126 174.944 176.000 0.117 0.000 1.074 201 Q CA -0.663 55.188 55.803 0.081 0.000 0.808 201 Q CB 2.580 31.349 28.738 0.051 0.000 1.327 201 Q HN 0.714 nan 8.270 nan 0.000 0.441 202 E N 0.772 121.039 120.200 0.112 0.000 2.222 202 E HA 0.524 4.871 4.350 -0.005 0.000 0.272 202 E C -0.970 175.691 176.600 0.102 0.000 0.982 202 E CA -0.473 56.000 56.400 0.121 0.000 0.842 202 E CB 2.018 31.785 29.700 0.112 0.000 1.144 202 E HN 0.319 nan 8.360 nan 0.000 0.397 203 S N 1.232 117.001 115.700 0.114 0.000 2.541 203 S HA 0.556 5.023 4.470 -0.005 0.000 0.280 203 S C -1.346 173.330 174.600 0.127 0.000 1.112 203 S CA -0.627 57.634 58.200 0.103 0.000 0.925 203 S CB 1.267 64.519 63.200 0.087 0.000 1.067 203 S HN 0.232 nan 8.310 nan 0.000 0.479 204 V N 3.182 123.170 119.914 0.123 0.000 2.876 204 V HA 0.624 4.741 4.120 -0.005 0.000 0.312 204 V C 0.411 176.594 176.094 0.148 0.000 1.085 204 V CA -0.804 61.591 62.300 0.159 0.000 0.945 204 V CB 2.120 34.037 31.823 0.156 0.000 1.017 204 V HN 1.030 nan 8.190 nan 0.000 0.428 205 T N -0.046 114.608 114.554 0.166 0.000 2.847 205 T HA 0.485 4.832 4.350 -0.005 0.000 0.279 205 T C -0.095 174.708 174.700 0.171 0.000 0.984 205 T CA -0.701 61.471 62.100 0.119 0.000 0.988 205 T CB 1.125 70.028 68.868 0.057 0.000 1.040 205 T HN 0.572 nan 8.240 nan 0.000 0.528 206 E N 0.832 121.084 120.200 0.087 0.000 2.392 206 E HA 0.083 4.430 4.350 -0.005 0.000 0.259 206 E C 0.216 176.727 176.600 -0.148 0.000 1.108 206 E CA -0.206 56.230 56.400 0.060 0.000 0.916 206 E CB 0.532 30.252 29.700 0.033 0.000 0.989 206 E HN 0.661 nan 8.360 nan 0.000 0.432 207 Q N 1.197 120.787 119.800 -0.350 0.000 2.283 207 Q HA -0.104 4.232 4.340 -0.005 0.000 0.301 207 Q C -0.527 175.274 176.000 -0.331 0.000 1.063 207 Q CA 0.435 55.847 55.803 -0.651 0.000 0.952 207 Q CB 0.351 28.762 28.738 -0.545 0.000 1.166 207 Q HN 0.324 nan 8.270 nan 0.000 0.381 208 D N 0.755 120.968 120.400 -0.311 0.000 2.425 208 D HA -0.029 4.608 4.640 -0.005 0.000 0.247 208 D C 0.791 176.994 176.300 -0.162 0.000 1.147 208 D CA 0.447 54.335 54.000 -0.185 0.000 0.879 208 D CB 0.871 41.580 40.800 -0.152 0.000 1.179 208 D HN 0.546 nan 8.370 nan 0.000 0.456 209 S N 3.226 118.858 115.700 -0.114 0.000 2.402 209 S HA -0.273 4.194 4.470 -0.005 0.000 0.233 209 S C 1.372 175.915 174.600 -0.095 0.000 1.030 209 S CA 1.118 59.262 58.200 -0.094 0.000 1.003 209 S CB -0.216 62.948 63.200 -0.060 0.000 0.813 209 S HN 0.559 nan 8.310 nan 0.000 0.477 210 K N 1.578 121.923 120.400 -0.091 0.000 2.099 210 K HA 0.088 4.405 4.320 -0.005 0.000 0.203 210 K C 1.111 177.655 176.600 -0.093 0.000 1.047 210 K CA 1.125 57.365 56.287 -0.078 0.000 0.963 210 K CB -0.085 32.379 32.500 -0.059 0.000 0.759 210 K HN 0.571 nan 8.250 nan 0.000 0.451 211 D N -1.435 118.900 120.400 -0.109 0.000 2.500 211 D HA 0.152 4.789 4.640 -0.005 0.000 0.217 211 D C -0.286 175.915 176.300 -0.164 0.000 1.159 211 D CA -0.261 53.670 54.000 -0.115 0.000 0.828 211 D CB 0.675 41.427 40.800 -0.079 0.000 1.039 211 D HN -0.087 nan 8.370 nan 0.000 0.512 212 S N -0.799 114.779 115.700 -0.204 0.000 3.382 212 S HA -0.172 4.295 4.470 -0.005 0.000 0.293 212 S C 0.548 174.979 174.600 -0.282 0.000 1.262 212 S CA 1.097 59.132 58.200 -0.275 0.000 0.969 212 S CB -2.375 60.638 63.200 -0.312 0.000 1.136 212 S HN 0.835 nan 8.310 nan 0.000 0.635 213 T N -1.112 113.294 114.554 -0.246 0.000 2.912 213 T HA 0.752 5.098 4.350 -0.005 0.000 0.280 213 T C -0.228 174.205 174.700 -0.445 0.000 0.989 213 T CA -0.609 61.373 62.100 -0.196 0.000 0.995 213 T CB 1.023 69.825 68.868 -0.110 0.000 1.077 213 T HN 0.180 nan 8.240 nan 0.000 0.531 214 Y N -0.617 119.421 120.300 -0.438 0.000 2.528 214 Y HA 0.646 5.192 4.550 -0.006 0.000 0.335 214 Y C 0.619 176.042 175.900 -0.795 0.000 1.093 214 Y CA -0.831 56.906 58.100 -0.605 0.000 1.134 214 Y CB 2.419 40.460 38.460 -0.698 0.000 1.253 214 Y HN 0.738 nan 8.280 nan 0.000 0.478 215 S N 1.638 117.255 115.700 -0.138 0.000 2.599 215 S HA 0.748 5.214 4.470 -0.005 0.000 0.287 215 S C -1.768 173.033 174.600 0.335 0.000 1.105 215 S CA -0.802 57.497 58.200 0.164 0.000 0.899 215 S CB 1.998 65.274 63.200 0.128 0.000 1.100 215 S HN 0.555 nan 8.310 nan 0.000 0.482 216 L N 2.246 123.732 121.223 0.440 0.000 2.505 216 L HA 0.620 4.957 4.340 -0.005 0.000 0.266 216 L C -0.758 176.253 176.870 0.235 0.000 0.954 216 L CA -0.226 54.813 54.840 0.332 0.000 0.852 216 L CB 1.889 44.177 42.059 0.381 0.000 1.282 216 L HN 0.785 nan 8.230 nan 0.000 0.403 217 S N 2.296 118.111 115.700 0.191 0.000 2.525 217 S HA 0.700 5.166 4.470 -0.005 0.000 0.290 217 S C -0.451 174.268 174.600 0.198 0.000 1.152 217 S CA -0.559 57.755 58.200 0.191 0.000 1.072 217 S CB 1.775 65.072 63.200 0.161 0.000 1.027 217 S HN 0.634 nan 8.310 nan 0.000 0.500 218 S N 1.937 117.792 115.700 0.258 0.000 2.552 218 S HA 0.612 5.078 4.470 -0.005 0.000 0.314 218 S C -0.885 174.008 174.600 0.488 0.000 1.099 218 S CA -0.518 57.895 58.200 0.355 0.000 1.070 218 S CB 0.722 64.153 63.200 0.385 0.000 0.998 218 S HN 0.817 nan 8.310 nan 0.000 0.474 219 T N 5.450 120.181 114.554 0.295 0.000 2.770 219 T HA 0.410 4.757 4.350 -0.005 0.000 0.283 219 T C -0.669 173.963 174.700 -0.115 0.000 0.988 219 T CA -0.420 61.750 62.100 0.117 0.000 0.957 219 T CB 0.989 69.893 68.868 0.060 0.000 0.930 219 T HN 0.554 nan 8.240 nan 0.000 0.443 220 L N 4.244 125.159 121.223 -0.513 0.000 2.265 220 L HA 0.498 4.835 4.340 -0.005 0.000 0.288 220 L C -0.095 176.555 176.870 -0.367 0.000 1.058 220 L CA 0.285 54.705 54.840 -0.700 0.000 0.809 220 L CB 0.709 41.904 42.059 -1.439 0.000 1.179 220 L HN 0.589 nan 8.230 nan 0.000 0.429 221 T N 6.457 120.880 114.554 -0.219 0.000 2.794 221 T HA 0.679 5.026 4.350 -0.005 0.000 0.280 221 T C -0.409 174.237 174.700 -0.090 0.000 0.987 221 T CA -0.372 61.647 62.100 -0.136 0.000 0.993 221 T CB 0.930 69.746 68.868 -0.086 0.000 0.939 221 T HN 0.452 nan 8.240 nan 0.000 0.449 222 L N 1.828 123.015 121.223 -0.061 0.000 2.415 222 L HA 0.530 4.866 4.340 -0.005 0.000 0.256 222 L C 0.348 177.229 176.870 0.019 0.000 1.010 222 L CA -1.183 53.664 54.840 0.013 0.000 0.826 222 L CB 2.480 44.599 42.059 0.099 0.000 1.405 222 L HN 0.727 nan 8.230 nan 0.000 0.410 223 S N -0.083 115.648 115.700 0.053 0.000 2.579 223 S HA 0.087 4.554 4.470 -0.005 0.000 0.275 223 S C 0.831 175.493 174.600 0.104 0.000 1.345 223 S CA -0.439 57.793 58.200 0.054 0.000 1.031 223 S CB 1.332 64.564 63.200 0.053 0.000 0.892 223 S HN 0.799 nan 8.310 nan 0.000 0.529 224 K N 1.444 121.893 120.400 0.082 0.000 2.063 224 K HA -0.189 4.128 4.320 -0.005 0.000 0.208 224 K C 2.131 178.839 176.600 0.180 0.000 1.048 224 K CA 1.459 57.833 56.287 0.144 0.000 0.928 224 K CB -0.941 31.611 32.500 0.086 0.000 0.713 224 K HN 0.765 nan 8.250 nan 0.000 0.442 225 A N 1.723 124.610 122.820 0.111 0.000 1.873 225 A HA -0.238 4.079 4.320 -0.005 0.000 0.218 225 A C 1.833 179.482 177.584 0.108 0.000 1.193 225 A CA 2.262 54.351 52.037 0.087 0.000 0.629 225 A CB -0.850 18.183 19.000 0.056 0.000 0.826 225 A HN 0.479 nan 8.150 nan 0.000 0.447 226 D N -2.319 118.166 120.400 0.142 0.000 2.144 226 D HA -0.105 4.532 4.640 -0.005 0.000 0.200 226 D C 1.678 178.163 176.300 0.308 0.000 0.978 226 D CA 1.231 55.345 54.000 0.189 0.000 0.833 226 D CB -0.367 40.542 40.800 0.182 0.000 0.961 226 D HN 0.543 nan 8.370 nan 0.000 0.470 227 Y N 1.786 122.194 120.300 0.180 0.000 2.114 227 Y HA -0.192 4.356 4.550 -0.004 0.000 0.282 227 Y C 1.698 177.756 175.900 0.262 0.000 1.165 227 Y CA 1.733 59.975 58.100 0.236 0.000 1.148 227 Y CB -0.152 38.356 38.460 0.080 0.000 0.972 227 Y HN 0.000 nan 8.280 nan 0.000 0.504 228 E N -0.297 119.929 120.200 0.044 0.000 2.511 228 E HA -0.092 4.255 4.350 -0.005 0.000 0.196 228 E C 1.687 178.228 176.600 -0.098 0.000 1.066 228 E CA 0.083 56.435 56.400 -0.081 0.000 0.871 228 E CB 0.017 29.740 29.700 0.038 0.000 0.863 228 E HN 0.363 nan 8.360 nan 0.000 0.520 229 K N 0.176 120.505 120.400 -0.118 0.000 2.426 229 K HA 0.013 4.330 4.320 -0.005 0.000 0.193 229 K C -0.251 176.015 176.600 -0.557 0.000 1.028 229 K CA 0.411 56.504 56.287 -0.323 0.000 1.047 229 K CB 0.289 32.548 32.500 -0.401 0.000 0.821 229 K HN 0.149 nan 8.250 nan 0.000 0.513 230 H N -1.802 117.212 119.070 -0.094 0.000 2.855 230 H HA 0.250 4.803 4.556 -0.006 0.000 0.363 230 H C 0.363 175.573 175.328 -0.198 0.000 1.185 230 H CA -0.858 55.083 56.048 -0.178 0.000 1.174 230 H CB 1.985 31.572 29.762 -0.291 0.000 1.857 230 H HN -0.298 nan 8.280 nan 0.000 0.565 231 K N 0.394 120.726 120.400 -0.113 0.000 2.312 231 K HA 0.217 4.534 4.320 -0.005 0.000 0.206 231 K C -0.330 176.175 176.600 -0.157 0.000 1.121 231 K CA 0.482 56.717 56.287 -0.086 0.000 0.923 231 K CB 0.927 33.394 32.500 -0.055 0.000 1.162 231 K HN 0.279 nan 8.250 nan 0.000 0.478 232 V N 2.908 122.648 119.914 -0.289 0.000 2.406 232 V HA 0.202 4.319 4.120 -0.005 0.000 0.272 232 V C -0.966 174.777 176.094 -0.584 0.000 1.043 232 V CA -0.478 61.637 62.300 -0.308 0.000 0.915 232 V CB 0.440 32.148 31.823 -0.192 0.000 0.988 232 V HN 0.098 nan 8.190 nan 0.000 0.466 233 Y N 3.179 123.223 120.300 -0.426 0.000 2.328 233 Y HA 0.726 5.273 4.550 -0.004 0.000 0.337 233 Y C 0.368 176.154 175.900 -0.189 0.000 0.966 233 Y CA -0.418 57.472 58.100 -0.350 0.000 1.136 233 Y CB 1.870 39.928 38.460 -0.671 0.000 1.170 233 Y HN 0.714 nan 8.280 nan 0.000 0.470 234 A N 1.972 124.853 122.820 0.103 0.000 2.386 234 A HA 0.664 4.980 4.320 -0.005 0.000 0.311 234 A C -1.423 176.119 177.584 -0.071 0.000 1.068 234 A CA -0.733 51.318 52.037 0.023 0.000 0.743 234 A CB 1.131 20.104 19.000 -0.046 0.000 1.258 234 A HN 0.846 nan 8.150 nan 0.000 0.429 235 c N 2.116 120.538 118.600 -0.297 0.000 2.291 235 c HA 0.624 5.191 4.570 -0.005 0.000 0.322 235 c C -0.158 173.712 174.090 -0.366 0.000 1.205 235 c CA -0.355 55.588 56.329 -0.642 0.000 1.495 235 c CB -0.698 41.272 42.510 -0.901 0.000 2.127 235 c HN 0.885 nan 8.230 nan 0.000 0.452 236 E N 4.091 124.109 120.200 -0.303 0.000 2.146 236 E HA 0.528 4.875 4.350 -0.005 0.000 0.282 236 E C -1.091 175.391 176.600 -0.197 0.000 0.989 236 E CA -0.214 56.068 56.400 -0.198 0.000 0.799 236 E CB 1.351 30.970 29.700 -0.135 0.000 1.088 236 E HN 0.649 nan 8.360 nan 0.000 0.397 237 V N 4.200 124.010 119.914 -0.172 0.000 2.448 237 V HA 0.317 4.434 4.120 -0.005 0.000 0.295 237 V C -0.144 175.883 176.094 -0.112 0.000 1.025 237 V CA -0.624 61.578 62.300 -0.164 0.000 0.859 237 V CB 1.978 33.684 31.823 -0.196 0.000 0.988 237 V HN 0.708 nan 8.190 nan 0.000 0.431 238 T N 4.153 118.653 114.554 -0.089 0.000 2.925 238 T HA 0.692 5.038 4.350 -0.005 0.000 0.285 238 T C -0.739 173.969 174.700 0.013 0.000 1.021 238 T CA -0.484 61.589 62.100 -0.044 0.000 1.042 238 T CB 1.436 70.276 68.868 -0.046 0.000 1.037 238 T HN 0.819 nan 8.240 nan 0.000 0.481 239 H N 0.452 119.461 119.070 -0.101 0.000 3.005 239 H HA 0.113 4.666 4.556 -0.005 0.000 0.311 239 H C 0.435 175.735 175.328 -0.047 0.000 1.366 239 H CA -0.415 55.577 56.048 -0.093 0.000 1.210 239 H CB 1.837 31.524 29.762 -0.126 0.000 1.894 239 H HN 0.673 nan 8.280 nan 0.000 0.520 240 Q N 1.950 121.438 119.800 -0.520 0.000 2.152 240 Q HA -0.075 4.262 4.340 -0.005 0.000 0.206 240 Q C 1.760 177.728 176.000 -0.054 0.000 0.985 240 Q CA 2.360 57.990 55.803 -0.289 0.000 0.863 240 Q CB -0.415 28.102 28.738 -0.368 0.000 0.904 240 Q HN 0.750 nan 8.270 nan 0.000 0.422 241 G N -0.389 108.532 108.800 0.202 0.000 2.559 241 G HA2 0.022 3.978 3.960 -0.005 0.000 0.216 241 G HA3 0.022 3.978 3.960 -0.005 0.000 0.216 241 G C 0.052 175.040 174.900 0.147 0.000 1.126 241 G CA 0.173 45.438 45.100 0.275 0.000 0.778 241 G HN 0.227 nan 8.290 nan 0.000 0.543 242 L N 1.005 122.295 121.223 0.111 0.000 2.325 242 L HA 0.246 4.583 4.340 -0.005 0.000 0.281 242 L C 1.522 178.402 176.870 0.016 0.000 1.004 242 L CA -0.569 54.299 54.840 0.047 0.000 0.823 242 L CB 2.121 44.197 42.059 0.028 0.000 1.236 242 L HN 0.110 nan 8.230 nan 0.000 0.415 243 S N 0.306 116.010 115.700 0.008 0.000 2.400 243 S HA -0.074 4.393 4.470 -0.005 0.000 0.232 243 S C 0.844 175.437 174.600 -0.010 0.000 1.025 243 S CA 0.611 58.810 58.200 -0.002 0.000 0.993 243 S CB -0.016 63.182 63.200 -0.002 0.000 0.808 243 S HN 0.535 nan 8.310 nan 0.000 0.478 244 S N 1.205 116.896 115.700 -0.014 0.000 2.546 244 S HA 0.612 5.079 4.470 -0.005 0.000 0.274 244 S C -3.022 171.559 174.600 -0.032 0.000 1.121 244 S CA -1.605 56.581 58.200 -0.023 0.000 0.887 244 S CB 1.351 64.537 63.200 -0.024 0.000 1.094 244 S HN 0.021 nan 8.310 nan 0.000 0.474 245 P HA 0.149 nan 4.420 nan 0.000 0.266 245 P C -1.206 176.055 177.300 -0.065 0.000 1.195 245 P CA -0.256 62.810 63.100 -0.056 0.000 0.768 245 P CB 0.348 32.013 31.700 -0.059 0.000 0.838 246 V N 3.797 123.661 119.914 -0.084 0.000 2.439 246 V HA 0.293 4.410 4.120 -0.005 0.000 0.282 246 V C 0.269 176.293 176.094 -0.117 0.000 1.039 246 V CA 0.037 62.278 62.300 -0.099 0.000 0.913 246 V CB 1.456 33.209 31.823 -0.116 0.000 0.983 246 V HN 0.535 nan 8.190 nan 0.000 0.460 247 T N 5.760 120.251 114.554 -0.105 0.000 2.786 247 T HA 0.442 4.789 4.350 -0.005 0.000 0.283 247 T C -0.436 174.203 174.700 -0.102 0.000 0.992 247 T CA -0.844 61.191 62.100 -0.109 0.000 0.954 247 T CB 0.940 69.757 68.868 -0.085 0.000 0.934 247 T HN 0.411 nan 8.240 nan 0.000 0.440 248 K N 2.862 123.194 120.400 -0.113 0.000 2.235 248 K HA 0.662 4.978 4.320 -0.005 0.000 0.266 248 K C -0.105 176.493 176.600 -0.004 0.000 0.980 248 K CA -0.594 55.651 56.287 -0.071 0.000 0.849 248 K CB 1.781 34.221 32.500 -0.101 0.000 1.098 248 K HN 0.774 nan 8.250 nan 0.000 0.445 249 S N 1.598 117.327 115.700 0.048 0.000 2.667 249 S HA 0.844 5.311 4.470 -0.005 0.000 0.292 249 S C -0.604 174.130 174.600 0.222 0.000 1.126 249 S CA -0.924 57.329 58.200 0.089 0.000 0.881 249 S CB 1.206 64.407 63.200 0.003 0.000 1.132 249 S HN 0.509 nan 8.310 nan 0.000 0.492 250 F N -1.159 118.875 119.950 0.139 0.000 2.626 250 F HA 0.740 5.263 4.527 -0.006 0.000 0.311 250 F C -1.525 174.381 175.800 0.177 0.000 1.088 250 F CA -1.187 56.896 58.000 0.138 0.000 0.949 250 F CB 1.116 40.202 39.000 0.144 0.000 1.322 250 F HN 0.592 nan 8.300 nan 0.000 0.461 251 N N 1.520 120.396 118.700 0.293 0.000 2.518 251 N HA 0.289 5.026 4.740 -0.005 0.000 0.254 251 N C -1.128 174.545 175.510 0.271 0.000 0.979 251 N CA -0.941 52.205 53.050 0.161 0.000 0.930 251 N CB 1.532 40.079 38.487 0.101 0.000 1.152 251 N HN 0.512 nan 8.380 nan 0.000 0.505 252 R N 2.437 123.097 120.500 0.267 0.000 2.504 252 R HA 0.203 4.539 4.340 -0.005 0.000 0.291 252 R C 0.442 176.848 176.300 0.176 0.000 0.974 252 R CA 0.997 57.274 56.100 0.295 0.000 1.077 252 R CB -0.313 30.067 30.300 0.133 0.000 0.926 252 R HN 0.870 nan 8.270 nan 0.000 0.407 253 G N 0.000 108.912 108.800 0.187 0.000 5.446 253 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 253 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 253 G CA 0.000 45.174 45.100 0.123 0.000 0.502 253 G HN 0.000 nan 8.290 nan 0.000 0.925