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 1rhh_1_C DATA FIRST_RESID 1 DATA SEQUENCE ELVLTQSPGT LSLSAGERAT LScRASSVSS GSLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASTRATGIPD RFSGSGSGTD FTLTIGRLEP EDLAVYYcQQ YGTSPYTFGQ DATA SEQUENCE GTKLEKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSRDS TYSLGSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.609 176.600 0.015 0.000 1.382 1 E CA 0.000 56.406 56.400 0.010 0.000 0.976 1 E CB 0.000 29.708 29.700 0.013 0.000 0.812 2 L N 2.049 123.280 121.223 0.013 0.000 2.369 2 L HA 0.283 4.623 4.340 0.000 0.000 0.279 2 L C -0.854 176.027 176.870 0.019 0.000 1.108 2 L CA -0.581 54.267 54.840 0.014 0.000 0.852 2 L CB 0.815 42.877 42.059 0.004 0.000 1.169 2 L HN 0.407 nan 8.230 nan 0.000 0.452 3 V N 6.933 126.863 119.914 0.027 0.000 2.406 3 V HA 0.252 4.372 4.120 0.000 0.000 0.272 3 V C 0.285 176.402 176.094 0.039 0.000 1.043 3 V CA -0.413 61.909 62.300 0.037 0.000 0.915 3 V CB 1.363 33.210 31.823 0.040 0.000 0.988 3 V HN 0.548 nan 8.190 nan 0.000 0.466 4 L N 4.944 126.192 121.223 0.041 0.000 2.272 4 L HA 0.501 4.841 4.340 0.000 0.000 0.289 4 L C 0.138 177.049 176.870 0.068 0.000 1.032 4 L CA -0.111 54.752 54.840 0.039 0.000 0.810 4 L CB 1.620 43.678 42.059 -0.001 0.000 1.205 4 L HN 0.573 nan 8.230 nan 0.000 0.422 5 T N 2.990 117.589 114.554 0.076 0.000 2.772 5 T HA 0.365 4.715 4.350 0.000 0.000 0.288 5 T C -0.282 174.482 174.700 0.107 0.000 0.994 5 T CA -0.562 61.590 62.100 0.087 0.000 0.951 5 T CB 1.351 70.266 68.868 0.077 0.000 0.933 5 T HN 0.482 nan 8.240 nan 0.000 0.447 6 Q N 1.802 121.674 119.800 0.119 0.000 2.235 6 Q HA 0.728 5.068 4.340 0.000 0.000 0.256 6 Q C -0.438 175.641 176.000 0.130 0.000 0.951 6 Q CA -0.840 55.053 55.803 0.151 0.000 0.890 6 Q CB 1.701 30.544 28.738 0.174 0.000 1.279 6 Q HN 0.804 nan 8.270 nan 0.000 0.444 7 S N 0.544 116.328 115.700 0.139 0.000 2.537 7 S HA 0.640 5.110 4.470 0.000 0.000 0.270 7 S C -2.858 171.800 174.600 0.096 0.000 1.142 7 S CA -1.335 56.926 58.200 0.103 0.000 0.870 7 S CB 1.896 65.147 63.200 0.084 0.000 1.112 7 S HN 0.369 nan 8.310 nan 0.000 0.466 8 P HA 0.325 nan 4.420 nan 0.000 0.276 8 P C 1.047 178.389 177.300 0.070 0.000 1.261 8 P CA -0.305 62.832 63.100 0.062 0.000 0.800 8 P CB 0.455 32.183 31.700 0.047 0.000 1.066 9 G N 0.320 109.157 108.800 0.062 0.000 2.418 9 G HA2 -0.058 3.902 3.960 0.000 0.000 0.217 9 G HA3 -0.058 3.902 3.960 0.000 0.000 0.217 9 G C 0.174 175.109 174.900 0.058 0.000 1.158 9 G CA 0.886 46.022 45.100 0.061 0.000 0.771 9 G HN 0.569 nan 8.290 nan 0.000 0.545 10 T N -0.177 114.411 114.554 0.056 0.000 2.886 10 T HA 0.535 4.885 4.350 0.000 0.000 0.292 10 T C -1.661 173.072 174.700 0.055 0.000 1.012 10 T CA -0.423 61.712 62.100 0.059 0.000 0.982 10 T CB 2.507 71.410 68.868 0.058 0.000 1.018 10 T HN 0.056 nan 8.240 nan 0.000 0.451 11 L N 2.735 123.993 121.223 0.059 0.000 2.376 11 L HA 0.719 5.059 4.340 0.000 0.000 0.275 11 L C -0.440 176.462 176.870 0.052 0.000 0.987 11 L CA -0.239 54.628 54.840 0.045 0.000 0.828 11 L CB 1.880 43.955 42.059 0.027 0.000 1.249 11 L HN 0.624 nan 8.230 nan 0.000 0.409 12 S N 6.057 121.786 115.700 0.049 0.000 2.498 12 S HA 0.840 5.310 4.470 0.000 0.000 0.324 12 S C -0.890 173.735 174.600 0.041 0.000 1.071 12 S CA -0.466 57.771 58.200 0.061 0.000 1.113 12 S CB 0.048 63.294 63.200 0.077 0.000 0.976 12 S HN 0.576 nan 8.310 nan 0.000 0.462 13 L N 2.714 123.956 121.223 0.031 0.000 2.359 13 L HA 0.617 4.957 4.340 0.000 0.000 0.256 13 L C -0.011 176.858 176.870 -0.000 0.000 1.026 13 L CA -0.986 53.859 54.840 0.008 0.000 0.828 13 L CB 2.359 44.409 42.059 -0.015 0.000 1.406 13 L HN 0.440 nan 8.230 nan 0.000 0.413 14 S N 0.110 115.801 115.700 -0.016 0.000 2.687 14 S HA 0.668 5.138 4.470 0.000 0.000 0.283 14 S C -0.027 174.547 174.600 -0.044 0.000 1.170 14 S CA -0.603 57.577 58.200 -0.034 0.000 1.008 14 S CB 1.718 64.898 63.200 -0.033 0.000 1.026 14 S HN 0.667 nan 8.310 nan 0.000 0.541 15 A N 0.251 123.039 122.820 -0.054 0.000 2.498 15 A HA 0.521 4.842 4.320 0.000 0.000 0.239 15 A C 1.453 179.005 177.584 -0.054 0.000 1.068 15 A CA 0.367 52.371 52.037 -0.055 0.000 0.766 15 A CB -1.043 17.923 19.000 -0.056 0.000 1.003 15 A HN 1.742 nan 8.150 nan 0.000 0.497 16 G N 1.090 109.853 108.800 -0.061 0.000 2.258 16 G HA2 -0.198 3.762 3.960 0.000 0.000 0.233 16 G HA3 -0.198 3.762 3.960 0.000 0.000 0.233 16 G C 0.160 175.021 174.900 -0.065 0.000 1.006 16 G CA 0.448 45.512 45.100 -0.061 0.000 0.620 16 G HN 0.866 nan 8.290 nan 0.000 0.511 17 E N 0.754 120.916 120.200 -0.064 0.000 2.342 17 E HA 0.481 4.831 4.350 0.000 0.000 0.257 17 E C 0.702 177.250 176.600 -0.087 0.000 1.150 17 E CA -0.510 55.852 56.400 -0.064 0.000 0.926 17 E CB 0.490 30.160 29.700 -0.050 0.000 1.074 17 E HN 0.637 nan 8.360 nan 0.000 0.449 18 R N -0.323 120.125 120.500 -0.086 0.000 2.368 18 R HA 0.650 4.990 4.340 0.000 0.000 0.302 18 R C -1.007 175.224 176.300 -0.115 0.000 1.002 18 R CA -0.742 55.291 56.100 -0.112 0.000 0.929 18 R CB 1.159 31.399 30.300 -0.100 0.000 1.073 18 R HN 0.370 nan 8.270 nan 0.000 0.464 19 A N 2.365 125.092 122.820 -0.156 0.000 2.304 19 A HA 0.499 4.819 4.320 0.000 0.000 0.323 19 A C -0.706 176.771 177.584 -0.179 0.000 1.195 19 A CA -0.710 51.231 52.037 -0.161 0.000 0.826 19 A CB 1.549 20.425 19.000 -0.205 0.000 1.184 19 A HN 0.759 nan 8.150 nan 0.000 0.496 20 T N 3.476 117.947 114.554 -0.138 0.000 2.833 20 T HA 0.502 4.852 4.350 0.000 0.000 0.297 20 T C -0.828 173.806 174.700 -0.110 0.000 1.015 20 T CA -0.132 61.890 62.100 -0.130 0.000 0.963 20 T CB 0.268 69.088 68.868 -0.080 0.000 0.955 20 T HN 0.358 nan 8.240 nan 0.000 0.449 21 L N 2.688 123.810 121.223 -0.169 0.000 2.307 21 L HA 0.661 5.001 4.340 0.000 0.000 0.284 21 L C 0.482 177.392 176.870 0.067 0.000 1.023 21 L CA -0.262 54.531 54.840 -0.079 0.000 0.810 21 L CB 1.851 43.796 42.059 -0.190 0.000 1.231 21 L HN 0.559 nan 8.230 nan 0.000 0.423 22 S N 2.080 117.899 115.700 0.199 0.000 2.509 22 S HA 0.677 5.147 4.470 0.000 0.000 0.297 22 S C -0.937 173.896 174.600 0.388 0.000 1.118 22 S CA -0.496 57.870 58.200 0.276 0.000 1.074 22 S CB 1.043 64.338 63.200 0.158 0.000 1.038 22 S HN 0.769 nan 8.310 nan 0.000 0.498 23 c N 6.079 124.925 118.600 0.411 0.000 2.432 23 c HA 0.674 5.244 4.570 0.000 0.000 0.334 23 c C -0.756 173.493 174.090 0.267 0.000 1.155 23 c CA -0.546 55.945 56.329 0.270 0.000 1.335 23 c CB -0.150 42.402 42.510 0.070 0.000 1.964 23 c HN 1.050 nan 8.230 nan 0.000 0.444 24 R N 3.766 124.375 120.500 0.182 0.000 2.562 24 R HA 0.765 5.105 4.340 0.000 0.000 0.298 24 R C -0.368 176.012 176.300 0.133 0.000 0.961 24 R CA -0.245 55.955 56.100 0.168 0.000 0.881 24 R CB 2.019 32.387 30.300 0.113 0.000 1.159 24 R HN 0.832 nan 8.270 nan 0.000 0.450 25 A N 0.831 123.742 122.820 0.151 0.000 2.312 25 A HA 0.272 4.592 4.320 0.000 0.000 0.328 25 A C 0.824 178.453 177.584 0.074 0.000 1.158 25 A CA -0.626 51.472 52.037 0.103 0.000 0.821 25 A CB 1.069 20.143 19.000 0.124 0.000 1.170 25 A HN 0.848 nan 8.150 nan 0.000 0.490 26 S N 0.798 116.530 115.700 0.053 0.000 2.603 26 S HA 0.035 4.505 4.470 0.000 0.000 0.229 26 S C 0.510 175.132 174.600 0.037 0.000 0.972 26 S CA 0.503 58.727 58.200 0.041 0.000 0.935 26 S CB -0.450 62.770 63.200 0.034 0.000 0.769 26 S HN 0.512 nan 8.310 nan 0.000 0.536 27 S N 1.709 117.436 115.700 0.044 0.000 2.499 27 S HA 0.441 4.911 4.470 0.000 0.000 0.279 27 S C -0.172 174.465 174.600 0.061 0.000 1.219 27 S CA -0.706 57.530 58.200 0.059 0.000 1.062 27 S CB 1.532 64.753 63.200 0.036 0.000 0.978 27 S HN 0.246 nan 8.310 nan 0.000 0.489 28 V N 4.326 124.307 119.914 0.111 0.000 2.389 28 V HA 0.170 4.290 4.120 0.000 0.000 0.264 28 V C 0.687 176.792 176.094 0.019 0.000 1.049 28 V CA -0.621 61.700 62.300 0.035 0.000 0.932 28 V CB 0.415 32.233 31.823 -0.010 0.000 1.011 28 V HN 1.022 nan 8.190 nan 0.000 0.475 29 S N 3.711 119.395 115.700 -0.027 0.000 2.537 29 S HA 0.138 4.608 4.470 0.000 0.000 0.286 29 S C 0.792 175.360 174.600 -0.053 0.000 1.299 29 S CA 0.106 58.291 58.200 -0.025 0.000 1.067 29 S CB 0.674 63.862 63.200 -0.021 0.000 0.864 29 S HN 1.079 nan 8.310 nan 0.000 0.494 30 S N 2.208 117.898 115.700 -0.016 0.000 3.521 30 S HA -0.147 4.323 4.470 0.000 0.000 0.328 30 S C 1.186 175.772 174.600 -0.024 0.000 1.165 30 S CA 1.049 59.241 58.200 -0.014 0.000 0.941 30 S CB -2.049 61.140 63.200 -0.017 0.000 0.951 30 S HN 2.465 nan 8.310 nan 0.000 0.539 31 G N 0.249 109.056 108.800 0.012 0.000 2.283 31 G HA2 -0.333 3.627 3.960 0.000 0.000 0.280 31 G HA3 -0.333 3.627 3.960 0.000 0.000 0.280 31 G C 0.087 174.892 174.900 -0.158 0.000 1.029 31 G CA 0.359 45.491 45.100 0.054 0.000 0.840 31 G HN 1.068 nan 8.290 nan 0.000 0.505 32 S N 0.314 115.778 115.700 -0.392 0.000 4.175 32 S HA 0.405 4.875 4.470 0.000 0.000 0.193 32 S C 0.208 174.152 174.600 -1.095 0.000 1.373 32 S CA -0.068 57.523 58.200 -1.016 0.000 0.908 32 S CB 0.347 62.802 63.200 -1.242 0.000 1.547 32 S HN 0.470 nan 8.310 nan 0.000 0.440 33 L N 2.727 123.603 121.223 -0.578 0.000 2.356 33 L HA 0.797 5.137 4.340 0.000 0.000 0.277 33 L C -0.370 176.391 176.870 -0.182 0.000 0.996 33 L CA -0.271 54.246 54.840 -0.539 0.000 0.822 33 L CB 1.235 42.649 42.059 -1.074 0.000 1.256 33 L HN 0.389 nan 8.230 nan 0.000 0.413 34 A N 4.432 127.159 122.820 -0.155 0.000 2.354 34 A HA 0.816 5.136 4.320 0.000 0.000 0.321 34 A C -1.988 175.334 177.584 -0.437 0.000 1.125 34 A CA -0.520 51.411 52.037 -0.177 0.000 0.799 34 A CB 1.056 19.923 19.000 -0.221 0.000 1.293 34 A HN 0.740 nan 8.150 nan 0.000 0.452 35 W N -0.222 120.895 121.300 -0.304 0.000 2.702 35 W HA 0.663 5.323 4.660 0.000 0.000 0.331 35 W C -1.290 175.027 176.519 -0.337 0.000 1.049 35 W CA 0.096 57.346 57.345 -0.158 0.000 1.230 35 W CB 1.608 31.070 29.460 0.005 0.000 1.408 35 W HN 0.606 nan 8.180 nan 0.000 0.492 36 Y N 1.081 121.644 120.300 0.438 0.000 2.524 36 Y HA 0.415 4.965 4.550 0.000 0.000 0.344 36 Y C -0.123 175.926 175.900 0.249 0.000 1.012 36 Y CA -1.395 56.878 58.100 0.288 0.000 1.068 36 Y CB 2.169 40.783 38.460 0.256 0.000 1.249 36 Y HN 0.287 nan 8.280 nan 0.000 0.468 37 Q N 2.510 122.439 119.800 0.214 0.000 2.331 37 Q HA 0.362 4.702 4.340 0.000 0.000 0.267 37 Q C -1.559 174.399 176.000 -0.069 0.000 1.006 37 Q CA -0.870 54.850 55.803 -0.138 0.000 0.818 37 Q CB 1.838 30.458 28.738 -0.198 0.000 1.276 37 Q HN 0.819 nan 8.270 nan 0.000 0.450 38 Q N 4.169 123.895 119.800 -0.124 0.000 2.394 38 Q HA 0.326 4.666 4.340 0.000 0.000 0.261 38 Q C -1.255 174.700 176.000 -0.075 0.000 1.023 38 Q CA -0.458 55.327 55.803 -0.030 0.000 0.720 38 Q CB 1.145 29.938 28.738 0.091 0.000 1.241 38 Q HN 0.498 nan 8.270 nan 0.000 0.483 39 K N 3.327 123.689 120.400 -0.062 0.000 2.138 39 K HA 0.329 4.649 4.320 0.000 0.000 0.251 39 K C -2.400 174.189 176.600 -0.019 0.000 1.015 39 K CA -1.738 54.523 56.287 -0.043 0.000 0.917 39 K CB 0.265 32.750 32.500 -0.025 0.000 1.021 39 K HN 0.424 nan 8.250 nan 0.000 0.485 40 P HA -0.097 nan 4.420 nan 0.000 0.260 40 P C 0.314 177.612 177.300 -0.002 0.000 1.172 40 P CA 1.069 64.169 63.100 0.001 0.000 0.760 40 P CB 0.252 31.953 31.700 0.002 0.000 0.773 41 G N 1.826 110.626 108.800 -0.000 0.000 2.187 41 G HA2 -0.270 3.690 3.960 0.000 0.000 0.261 41 G HA3 -0.270 3.690 3.960 0.000 0.000 0.261 41 G C -0.002 174.891 174.900 -0.012 0.000 1.000 41 G CA -0.014 45.082 45.100 -0.005 0.000 0.718 41 G HN 0.595 nan 8.290 nan 0.000 0.519 42 Q N -0.872 118.919 119.800 -0.015 0.000 2.445 42 Q HA 0.756 5.097 4.340 0.000 0.000 0.281 42 Q C 0.221 176.203 176.000 -0.029 0.000 1.101 42 Q CA -0.463 55.328 55.803 -0.020 0.000 0.833 42 Q CB 1.936 30.664 28.738 -0.017 0.000 1.416 42 Q HN 0.635 nan 8.270 nan 0.000 0.451 43 A N 1.347 124.146 122.820 -0.035 0.000 2.304 43 A HA 0.559 4.879 4.320 0.000 0.000 0.271 43 A C -2.270 175.287 177.584 -0.045 0.000 1.091 43 A CA -1.126 50.878 52.037 -0.054 0.000 0.812 43 A CB -0.372 18.595 19.000 -0.055 0.000 1.056 43 A HN 0.380 nan 8.150 nan 0.000 0.489 44 P HA 0.268 nan 4.420 nan 0.000 0.269 44 P C -0.504 176.817 177.300 0.036 0.000 1.215 44 P CA 0.012 63.095 63.100 -0.029 0.000 0.780 44 P CB 0.401 32.004 31.700 -0.161 0.000 0.898 45 R N 2.288 122.865 120.500 0.129 0.000 2.532 45 R HA 0.426 4.766 4.340 0.000 0.000 0.297 45 R C -1.228 175.219 176.300 0.245 0.000 0.984 45 R CA -1.036 55.145 56.100 0.135 0.000 0.884 45 R CB 0.773 31.098 30.300 0.043 0.000 1.182 45 R HN 0.323 nan 8.270 nan 0.000 0.442 46 L N 4.943 126.313 121.223 0.246 0.000 2.462 46 L HA 0.089 4.429 4.340 0.000 0.000 0.272 46 L C -0.400 176.478 176.870 0.012 0.000 1.166 46 L CA 0.362 55.273 54.840 0.118 0.000 0.880 46 L CB 0.800 42.912 42.059 0.089 0.000 1.142 46 L HN 0.822 nan 8.230 nan 0.000 0.473 47 L N 5.924 127.124 121.223 -0.038 0.000 2.433 47 L HA 0.373 4.713 4.340 0.000 0.000 0.200 47 L C 0.188 177.068 176.870 0.018 0.000 1.059 47 L CA 0.736 55.538 54.840 -0.063 0.000 0.835 47 L CB -0.103 41.893 42.059 -0.106 0.000 1.076 47 L HN 0.440 nan 8.230 nan 0.000 0.481 48 I N -0.908 119.707 120.570 0.074 0.000 2.769 48 I HA 0.328 4.498 4.170 0.000 0.000 0.298 48 I C -1.088 175.117 176.117 0.147 0.000 1.128 48 I CA -0.773 60.594 61.300 0.111 0.000 1.031 48 I CB 1.990 40.111 38.000 0.201 0.000 1.235 48 I HN 0.125 nan 8.210 nan 0.000 0.423 49 Y N 0.159 120.485 120.300 0.042 0.000 2.615 49 Y HA 0.723 5.273 4.550 0.000 0.000 0.341 49 Y C 0.660 176.628 175.900 0.114 0.000 1.089 49 Y CA -1.068 57.066 58.100 0.056 0.000 1.049 49 Y CB 1.293 39.746 38.460 -0.010 0.000 1.296 49 Y HN 0.795 nan 8.280 nan 0.000 0.470 50 G N 0.574 109.533 108.800 0.265 0.000 2.225 50 G HA2 0.028 3.988 3.960 0.000 0.000 0.267 50 G HA3 0.028 3.988 3.960 0.000 0.000 0.267 50 G C 1.022 175.944 174.900 0.036 0.000 1.024 50 G CA 1.577 46.741 45.100 0.107 0.000 0.784 50 G HN 2.374 nan 8.290 nan 0.000 0.507 51 A N -2.452 120.408 122.820 0.066 0.000 3.925 51 A HA -0.166 4.154 4.320 0.000 0.000 0.247 51 A C 2.272 179.959 177.584 0.172 0.000 0.630 51 A CA 3.304 55.443 52.037 0.169 0.000 1.174 51 A CB -1.817 17.362 19.000 0.299 0.000 1.222 51 A HN 2.454 nan 8.150 nan 0.000 0.676 52 S N -2.569 113.157 115.700 0.042 0.000 2.787 52 S HA 0.424 4.894 4.470 0.000 0.000 0.255 52 S C 0.240 174.780 174.600 -0.099 0.000 1.051 52 S CA 0.877 59.079 58.200 0.004 0.000 1.124 52 S CB 0.140 63.350 63.200 0.016 0.000 1.104 52 S HN 0.856 nan 8.310 nan 0.000 0.623 53 T N 3.325 117.721 114.554 -0.263 0.000 2.743 53 T HA 0.372 4.722 4.350 0.000 0.000 0.293 53 T C -0.223 174.245 174.700 -0.387 0.000 0.945 53 T CA -0.391 61.447 62.100 -0.435 0.000 1.030 53 T CB 1.012 69.360 68.868 -0.867 0.000 0.912 53 T HN 0.314 nan 8.240 nan 0.000 0.483 54 R N 2.334 122.744 120.500 -0.149 0.000 2.389 54 R HA 0.496 4.836 4.340 0.000 0.000 0.295 54 R C 0.341 176.686 176.300 0.075 0.000 1.075 54 R CA -0.429 55.658 56.100 -0.021 0.000 1.005 54 R CB 0.307 30.620 30.300 0.021 0.000 0.987 54 R HN 0.769 nan 8.270 nan 0.000 0.452 55 A N 2.974 125.885 122.820 0.151 0.000 2.366 55 A HA 0.157 4.477 4.320 0.000 0.000 0.249 55 A C 0.108 177.763 177.584 0.118 0.000 1.084 55 A CA -0.157 52.013 52.037 0.221 0.000 0.794 55 A CB 0.240 19.332 19.000 0.154 0.000 1.034 55 A HN 0.858 nan 8.150 nan 0.000 0.491 56 T N -0.793 113.822 114.554 0.102 0.000 2.940 56 T HA 0.435 4.785 4.350 0.000 0.000 0.309 56 T C 1.257 175.983 174.700 0.044 0.000 1.056 56 T CA 0.445 62.584 62.100 0.064 0.000 1.137 56 T CB 0.777 69.673 68.868 0.048 0.000 0.976 56 T HN 2.431 nan 8.240 nan 0.000 0.547 57 G N 2.057 110.882 108.800 0.041 0.000 2.176 57 G HA2 -0.202 3.758 3.960 0.000 0.000 0.253 57 G HA3 -0.202 3.758 3.960 0.000 0.000 0.253 57 G C 0.120 175.043 174.900 0.040 0.000 0.979 57 G CA -0.073 45.049 45.100 0.035 0.000 0.641 57 G HN 0.779 nan 8.290 nan 0.000 0.530 58 I N 3.173 123.769 120.570 0.042 0.000 2.371 58 I HA 0.288 4.458 4.170 0.000 0.000 0.290 58 I C -1.306 174.881 176.117 0.117 0.000 1.028 58 I CA -2.944 58.382 61.300 0.043 0.000 1.345 58 I CB 0.474 38.471 38.000 -0.006 0.000 1.407 58 I HN -0.016 nan 8.210 nan 0.000 0.501 59 P HA -0.011 nan 4.420 nan 0.000 0.266 59 P C 0.227 177.654 177.300 0.212 0.000 1.193 59 P CA -0.038 63.183 63.100 0.202 0.000 0.770 59 P CB 0.771 32.616 31.700 0.243 0.000 0.836 60 D N 2.435 122.898 120.400 0.106 0.000 2.363 60 D HA -0.129 4.512 4.640 0.000 0.000 0.226 60 D C 1.265 177.577 176.300 0.020 0.000 1.020 60 D CA 0.388 54.428 54.000 0.067 0.000 0.892 60 D CB -0.321 40.498 40.800 0.031 0.000 0.900 60 D HN 0.508 nan 8.370 nan 0.000 0.531 61 R N -0.802 119.683 120.500 -0.025 0.000 2.275 61 R HA 0.104 4.444 4.340 0.000 0.000 0.199 61 R C -0.119 176.002 176.300 -0.297 0.000 0.989 61 R CA -0.018 55.970 56.100 -0.188 0.000 1.016 61 R CB -0.463 29.664 30.300 -0.288 0.000 0.918 61 R HN -0.029 nan 8.270 nan 0.000 0.473 62 F N 2.113 122.028 119.950 -0.058 0.000 2.410 62 F HA 0.328 4.855 4.527 0.000 0.000 0.349 62 F C 0.150 175.893 175.800 -0.094 0.000 1.117 62 F CA -0.460 57.487 58.000 -0.088 0.000 1.104 62 F CB 1.782 40.754 39.000 -0.048 0.000 1.122 62 F HN 0.051 nan 8.300 nan 0.000 0.483 63 S N 1.608 117.322 115.700 0.024 0.000 2.548 63 S HA 0.865 5.335 4.470 0.000 0.000 0.276 63 S C -0.608 173.945 174.600 -0.078 0.000 1.129 63 S CA -0.895 57.293 58.200 -0.020 0.000 0.931 63 S CB 1.587 64.763 63.200 -0.039 0.000 1.068 63 S HN 0.870 nan 8.310 nan 0.000 0.480 64 G N 0.917 109.694 108.800 -0.037 0.000 2.420 64 G HA2 0.730 4.690 3.960 0.000 0.000 0.331 64 G HA3 0.730 4.690 3.960 0.000 0.000 0.331 64 G C -0.498 174.441 174.900 0.064 0.000 1.168 64 G CA -0.546 44.552 45.100 -0.004 0.000 0.936 64 G HN 1.501 nan 8.290 nan 0.000 0.479 65 S N -0.619 115.156 115.700 0.126 0.000 2.671 65 S HA 0.954 5.424 4.470 0.000 0.000 0.277 65 S C -0.097 174.600 174.600 0.161 0.000 1.165 65 S CA -0.065 58.199 58.200 0.106 0.000 0.822 65 S CB 1.668 64.886 63.200 0.029 0.000 1.150 65 S HN 2.587 nan 8.310 nan 0.000 0.479 66 G N -0.308 108.510 108.800 0.030 0.000 2.497 66 G HA2 0.424 4.384 3.960 0.000 0.000 0.686 66 G HA3 0.424 4.384 3.960 0.000 0.000 0.686 66 G C -0.622 174.095 174.900 -0.305 0.000 1.288 66 G CA -0.116 44.871 45.100 -0.189 0.000 0.899 66 G HN 1.899 nan 8.290 nan 0.000 0.608 67 S N -0.947 114.368 115.700 -0.641 0.000 2.567 67 S HA 0.862 5.332 4.470 0.000 0.000 0.270 67 S C 1.072 175.372 174.600 -0.500 0.000 1.152 67 S CA 1.305 59.256 58.200 -0.416 0.000 0.835 67 S CB 1.024 64.137 63.200 -0.145 0.000 1.115 67 S HN 3.021 nan 8.310 nan 0.000 0.459 68 G N 2.307 111.009 108.800 -0.162 0.000 2.889 68 G HA2 -0.333 3.627 3.960 0.000 0.000 0.308 68 G HA3 -0.333 3.627 3.960 0.000 0.000 0.308 68 G C 0.830 175.742 174.900 0.020 0.000 1.248 68 G CA 1.519 46.582 45.100 -0.061 0.000 0.982 68 G HN 2.027 nan 8.290 nan 0.000 0.571 69 T N -2.105 112.404 114.554 -0.075 0.000 3.040 69 T HA 0.495 4.845 4.350 0.000 0.000 0.266 69 T C -0.034 174.665 174.700 -0.001 0.000 1.005 69 T CA 1.144 63.281 62.100 0.061 0.000 0.906 69 T CB 0.822 69.714 68.868 0.040 0.000 1.082 69 T HN 0.662 nan 8.240 nan 0.000 0.531 70 D N 0.359 120.558 120.400 -0.335 0.000 2.549 70 D HA 0.579 5.219 4.640 0.000 0.000 0.251 70 D C -1.462 174.493 176.300 -0.574 0.000 1.153 70 D CA -0.617 53.230 54.000 -0.255 0.000 0.861 70 D CB 0.889 41.589 40.800 -0.166 0.000 1.207 70 D HN 0.149 nan 8.370 nan 0.000 0.543 71 F N 1.149 121.171 119.950 0.120 0.000 2.576 71 F HA 0.610 5.137 4.527 0.000 0.000 0.313 71 F C 0.192 176.182 175.800 0.317 0.000 1.078 71 F CA -0.676 57.448 58.000 0.206 0.000 0.921 71 F CB 2.735 41.865 39.000 0.218 0.000 1.232 71 F HN 0.013 nan 8.300 nan 0.000 0.459 72 T N 2.942 117.766 114.554 0.449 0.000 2.916 72 T HA 0.540 4.890 4.350 0.000 0.000 0.298 72 T C -1.747 172.899 174.700 -0.090 0.000 1.031 72 T CA -0.486 61.742 62.100 0.212 0.000 0.993 72 T CB 1.884 70.787 68.868 0.058 0.000 1.045 72 T HN 0.463 nan 8.240 nan 0.000 0.454 73 L N 3.004 123.861 121.223 -0.610 0.000 2.296 73 L HA 0.735 5.075 4.340 0.000 0.000 0.286 73 L C -0.514 176.047 176.870 -0.514 0.000 1.023 73 L CA 0.213 54.468 54.840 -0.976 0.000 0.812 73 L CB 1.443 42.320 42.059 -1.970 0.000 1.223 73 L HN 0.634 nan 8.230 nan 0.000 0.421 74 T N 6.483 120.834 114.554 -0.338 0.000 2.807 74 T HA 0.576 4.926 4.350 0.000 0.000 0.279 74 T C -0.168 174.372 174.700 -0.267 0.000 0.993 74 T CA -0.122 61.825 62.100 -0.254 0.000 0.970 74 T CB 0.965 69.730 68.868 -0.172 0.000 0.950 74 T HN 0.436 nan 8.240 nan 0.000 0.441 75 I N 3.205 123.583 120.570 -0.320 0.000 2.388 75 I HA 0.282 4.452 4.170 0.000 0.000 0.281 75 I C 1.678 177.596 176.117 -0.332 0.000 1.046 75 I CA -0.683 60.341 61.300 -0.459 0.000 1.187 75 I CB 1.005 38.691 38.000 -0.523 0.000 1.351 75 I HN 0.858 nan 8.210 nan 0.000 0.472 76 G N 5.945 114.573 108.800 -0.288 0.000 2.681 76 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 76 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 76 G C 0.998 175.793 174.900 -0.176 0.000 1.210 76 G CA 0.695 45.677 45.100 -0.196 0.000 0.783 76 G HN 0.546 nan 8.290 nan 0.000 0.609 77 R N -0.229 120.154 120.500 -0.195 0.000 2.521 77 R HA 0.380 4.720 4.340 0.000 0.000 0.295 77 R C -0.644 175.555 176.300 -0.169 0.000 1.183 77 R CA -0.609 55.401 56.100 -0.150 0.000 0.957 77 R CB 0.539 30.773 30.300 -0.111 0.000 1.171 77 R HN 0.196 nan 8.270 nan 0.000 0.494 78 L N 3.675 124.805 121.223 -0.155 0.000 2.578 78 L HA -0.008 4.332 4.340 0.000 0.000 0.279 78 L C 0.562 177.378 176.870 -0.089 0.000 1.227 78 L CA 0.915 55.675 54.840 -0.133 0.000 0.900 78 L CB 0.275 42.277 42.059 -0.096 0.000 1.144 78 L HN 0.401 nan 8.230 nan 0.000 0.496 79 E N 4.440 124.600 120.200 -0.067 0.000 2.207 79 E HA 0.266 4.616 4.350 0.000 0.000 0.270 79 E C -1.747 174.849 176.600 -0.006 0.000 0.927 79 E CA -2.014 54.367 56.400 -0.031 0.000 0.799 79 E CB 1.657 31.349 29.700 -0.012 0.000 1.172 79 E HN 0.240 nan 8.360 nan 0.000 0.404 80 P HA -0.218 nan 4.420 nan 0.000 0.216 80 P C 0.989 178.296 177.300 0.012 0.000 1.150 80 P CA 1.516 64.607 63.100 -0.015 0.000 0.843 80 P CB 0.233 31.913 31.700 -0.033 0.000 0.787 81 E N -0.741 119.477 120.200 0.030 0.000 2.409 81 E HA -0.171 4.179 4.350 0.000 0.000 0.198 81 E C 0.680 177.345 176.600 0.107 0.000 1.024 81 E CA 0.839 57.272 56.400 0.055 0.000 0.861 81 E CB -0.767 28.969 29.700 0.060 0.000 0.788 81 E HN 0.236 nan 8.360 nan 0.000 0.521 82 D N 0.982 121.464 120.400 0.138 0.000 2.363 82 D HA 0.001 4.641 4.640 0.000 0.000 0.220 82 D C 0.539 176.991 176.300 0.253 0.000 0.994 82 D CA 0.081 54.238 54.000 0.262 0.000 0.890 82 D CB -0.095 40.842 40.800 0.228 0.000 0.906 82 D HN 0.221 nan 8.370 nan 0.000 0.530 83 L N 0.874 122.177 121.223 0.133 0.000 2.628 83 L HA 0.255 4.595 4.340 0.000 0.000 0.274 83 L C -0.072 176.840 176.870 0.070 0.000 1.209 83 L CA 0.396 55.297 54.840 0.101 0.000 0.930 83 L CB -0.138 41.941 42.059 0.034 0.000 1.183 83 L HN 0.054 nan 8.230 nan 0.000 0.492 84 A N 3.518 126.380 122.820 0.069 0.000 2.361 84 A HA 0.607 4.927 4.320 0.000 0.000 0.297 84 A C -1.616 175.904 177.584 -0.108 0.000 1.036 84 A CA -0.380 51.599 52.037 -0.096 0.000 0.589 84 A CB 0.387 19.194 19.000 -0.321 0.000 1.418 84 A HN 0.443 nan 8.150 nan 0.000 0.539 85 V N 0.721 120.508 119.914 -0.211 0.000 2.459 85 V HA 0.565 4.685 4.120 0.000 0.000 0.295 85 V C -1.319 174.559 176.094 -0.361 0.000 1.029 85 V CA -0.260 61.925 62.300 -0.192 0.000 0.874 85 V CB 1.027 32.738 31.823 -0.187 0.000 0.985 85 V HN 0.669 nan 8.190 nan 0.000 0.438 86 Y N 3.955 124.186 120.300 -0.115 0.000 2.341 86 Y HA 0.658 5.208 4.550 0.000 0.000 0.337 86 Y C -0.465 175.441 175.900 0.010 0.000 1.014 86 Y CA -0.639 57.510 58.100 0.083 0.000 1.111 86 Y CB 1.436 40.023 38.460 0.211 0.000 1.194 86 Y HN 0.526 nan 8.280 nan 0.000 0.462 87 Y N 1.627 122.215 120.300 0.480 0.000 2.446 87 Y HA 0.570 5.120 4.550 0.000 0.000 0.345 87 Y C 0.112 176.178 175.900 0.277 0.000 0.984 87 Y CA -1.368 56.959 58.100 0.378 0.000 1.058 87 Y CB 1.427 40.094 38.460 0.346 0.000 1.220 87 Y HN 0.741 nan 8.280 nan 0.000 0.455 88 c N 1.574 120.225 118.600 0.086 0.000 2.399 88 c HA 0.844 5.415 4.570 0.000 0.000 0.348 88 c C -0.697 173.306 174.090 -0.144 0.000 1.183 88 c CA -0.641 55.390 56.329 -0.498 0.000 2.023 88 c CB 1.491 43.320 42.510 -1.135 0.000 2.361 88 c HN 0.870 nan 8.230 nan 0.000 0.521 89 Q N 1.430 121.045 119.800 -0.308 0.000 2.295 89 Q HA 0.427 4.767 4.340 0.000 0.000 0.268 89 Q C -1.725 174.087 176.000 -0.314 0.000 1.010 89 Q CA -0.008 55.574 55.803 -0.368 0.000 0.856 89 Q CB 2.337 30.776 28.738 -0.498 0.000 1.349 89 Q HN 0.999 nan 8.270 nan 0.000 0.412 90 Q N 2.169 121.794 119.800 -0.292 0.000 2.274 90 Q HA 0.434 4.774 4.340 0.000 0.000 0.260 90 Q C -1.066 174.857 176.000 -0.128 0.000 0.974 90 Q CA -0.281 55.358 55.803 -0.273 0.000 0.876 90 Q CB 0.826 29.411 28.738 -0.255 0.000 1.297 90 Q HN 0.651 nan 8.270 nan 0.000 0.446 91 Y N -0.053 120.103 120.300 -0.240 0.000 2.721 91 Y HA 0.629 5.179 4.550 0.000 0.000 0.251 91 Y C 0.910 176.811 175.900 0.003 0.000 1.136 91 Y CA -0.643 57.310 58.100 -0.245 0.000 1.142 91 Y CB 0.192 38.254 38.460 -0.663 0.000 1.212 91 Y HN 0.663 nan 8.280 nan 0.000 0.565 92 G N 0.375 109.076 108.800 -0.165 0.000 2.492 92 G HA2 0.138 4.098 3.960 0.000 0.000 0.214 92 G HA3 0.138 4.098 3.960 0.000 0.000 0.214 92 G C 0.316 175.234 174.900 0.030 0.000 1.147 92 G CA 0.661 45.700 45.100 -0.101 0.000 0.809 92 G HN 0.302 nan 8.290 nan 0.000 0.533 93 T N -0.275 114.313 114.554 0.057 0.000 2.887 93 T HA 0.561 4.911 4.350 0.000 0.000 0.288 93 T C -0.686 174.053 174.700 0.066 0.000 1.021 93 T CA -0.332 61.798 62.100 0.050 0.000 1.000 93 T CB 2.111 70.989 68.868 0.015 0.000 1.034 93 T HN 0.038 nan 8.240 nan 0.000 0.467 94 S N 2.606 118.294 115.700 -0.020 0.000 2.525 94 S HA 0.632 5.102 4.470 0.000 0.000 0.290 94 S C -2.210 172.340 174.600 -0.083 0.000 1.152 94 S CA -1.381 56.738 58.200 -0.135 0.000 1.072 94 S CB 0.336 63.420 63.200 -0.193 0.000 1.027 94 S HN 0.560 nan 8.310 nan 0.000 0.500 95 P HA 0.251 nan 4.420 nan 0.000 0.277 95 P C -1.071 176.200 177.300 -0.048 0.000 1.240 95 P CA -0.434 62.578 63.100 -0.148 0.000 0.798 95 P CB 0.249 31.902 31.700 -0.079 0.000 0.979 96 Y N 0.520 120.804 120.300 -0.027 0.000 2.497 96 Y HA 0.306 4.856 4.550 0.000 0.000 0.334 96 Y C 1.548 177.389 175.900 -0.098 0.000 1.199 96 Y CA -0.012 58.044 58.100 -0.075 0.000 1.425 96 Y CB -0.072 38.334 38.460 -0.090 0.000 1.291 96 Y HN 0.367 nan 8.280 nan 0.000 0.562 97 T N -0.135 114.417 114.554 -0.003 0.000 2.903 97 T HA 0.758 5.108 4.350 0.000 0.000 0.299 97 T C -1.070 173.514 174.700 -0.193 0.000 1.093 97 T CA -0.921 61.165 62.100 -0.024 0.000 1.002 97 T CB 1.313 70.195 68.868 0.024 0.000 1.127 97 T HN 0.213 nan 8.240 nan 0.000 0.488 98 F N 0.393 120.361 119.950 0.030 0.000 2.507 98 F HA 0.709 5.236 4.527 0.000 0.000 0.327 98 F C 1.235 177.072 175.800 0.060 0.000 1.068 98 F CA -0.435 57.584 58.000 0.032 0.000 0.965 98 F CB 1.799 40.792 39.000 -0.012 0.000 1.192 98 F HN 1.021 nan 8.300 nan 0.000 0.476 99 G N 0.530 109.506 108.800 0.293 0.000 2.616 99 G HA2 0.239 4.199 3.960 0.000 0.000 0.268 99 G HA3 0.239 4.199 3.960 0.000 0.000 0.268 99 G C 0.361 175.454 174.900 0.321 0.000 1.213 99 G CA -0.453 44.779 45.100 0.219 0.000 0.926 99 G HN 0.639 nan 8.290 nan 0.000 0.523 100 Q N -0.082 119.859 119.800 0.235 0.000 2.472 100 Q HA 0.239 4.579 4.340 0.000 0.000 0.208 100 Q C 0.815 176.957 176.000 0.237 0.000 0.958 100 Q CA 0.929 56.876 55.803 0.239 0.000 0.932 100 Q CB -0.386 28.442 28.738 0.150 0.000 1.007 100 Q HN 1.795 nan 8.270 nan 0.000 0.508 101 G N 0.103 108.994 108.800 0.152 0.000 2.690 101 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 101 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 101 G C -0.989 173.879 174.900 -0.054 0.000 1.277 101 G CA -0.268 44.717 45.100 -0.192 0.000 0.799 101 G HN 0.208 nan 8.290 nan 0.000 0.613 102 T N 1.515 116.045 114.554 -0.040 0.000 2.847 102 T HA 0.493 4.844 4.350 0.000 0.000 0.291 102 T C 0.211 174.956 174.700 0.076 0.000 0.998 102 T CA -0.555 61.586 62.100 0.068 0.000 0.967 102 T CB 1.422 70.378 68.868 0.147 0.000 0.954 102 T HN 0.712 nan 8.240 nan 0.000 0.441 103 K N 3.620 124.055 120.400 0.058 0.000 2.276 103 K HA 0.423 4.743 4.320 0.000 0.000 0.285 103 K C -0.750 175.921 176.600 0.119 0.000 1.062 103 K CA -0.728 55.604 56.287 0.074 0.000 0.918 103 K CB 0.461 32.995 32.500 0.056 0.000 1.055 103 K HN 0.339 nan 8.250 nan 0.000 0.477 104 L N 4.730 126.057 121.223 0.173 0.000 2.262 104 L HA 0.299 4.639 4.340 0.000 0.000 0.288 104 L C -0.446 176.501 176.870 0.129 0.000 1.035 104 L CA 0.306 55.244 54.840 0.164 0.000 0.820 104 L CB 0.996 43.208 42.059 0.255 0.000 1.204 104 L HN 0.764 nan 8.230 nan 0.000 0.424 105 E N 3.659 123.922 120.200 0.105 0.000 3.362 105 E HA 0.570 4.920 4.350 0.000 0.000 0.253 105 E C -0.823 175.832 176.600 0.092 0.000 0.962 105 E CA -0.936 55.530 56.400 0.110 0.000 1.399 105 E CB 0.953 30.733 29.700 0.133 0.000 1.668 105 E HN 0.449 nan 8.360 nan 0.000 0.563 106 K N 0.077 120.487 120.400 0.017 0.000 2.542 106 K HA 0.424 4.744 4.320 0.000 0.000 0.259 106 K C -1.086 175.388 176.600 -0.209 0.000 0.932 106 K CA -0.616 55.671 56.287 0.001 0.000 0.820 106 K CB 2.546 35.085 32.500 0.066 0.000 1.345 106 K HN 0.464 nan 8.250 nan 0.000 0.432 107 R N -1.452 118.753 120.500 -0.491 0.000 2.844 107 R HA 0.458 4.798 4.340 0.000 0.000 0.264 107 R C -0.702 175.392 176.300 -0.343 0.000 1.077 107 R CA -0.984 54.845 56.100 -0.452 0.000 0.953 107 R CB 0.412 30.376 30.300 -0.561 0.000 1.272 107 R HN 0.597 nan 8.270 nan 0.000 0.447 108 T N -0.986 113.459 114.554 -0.182 0.000 2.813 108 T HA 0.318 4.668 4.350 0.000 0.000 0.297 108 T C 0.582 175.332 174.700 0.085 0.000 1.036 108 T CA -0.775 61.311 62.100 -0.023 0.000 1.044 108 T CB 0.917 69.782 68.868 -0.004 0.000 0.993 108 T HN 0.308 nan 8.240 nan 0.000 0.535 109 V N 1.504 121.530 119.914 0.187 0.000 2.740 109 V HA 0.485 4.605 4.120 0.000 0.000 0.303 109 V C 0.692 176.934 176.094 0.246 0.000 1.054 109 V CA 0.007 62.487 62.300 0.300 0.000 1.106 109 V CB 0.185 32.146 31.823 0.230 0.000 0.957 109 V HN 1.256 nan 8.190 nan 0.000 0.486 110 A N 4.262 127.277 122.820 0.325 0.000 2.375 110 A HA 0.818 5.138 4.320 0.000 0.000 0.295 110 A C -0.101 177.585 177.584 0.170 0.000 1.066 110 A CA -0.210 51.955 52.037 0.213 0.000 0.722 110 A CB 1.244 20.354 19.000 0.183 0.000 1.206 110 A HN 1.299 nan 8.150 nan 0.000 0.435 111 A N 4.277 127.153 122.820 0.093 0.000 2.407 111 A HA 0.719 5.039 4.320 0.000 0.000 0.248 111 A C -2.165 175.389 177.584 -0.051 0.000 1.082 111 A CA -1.173 50.852 52.037 -0.021 0.000 0.785 111 A CB -0.227 18.786 19.000 0.023 0.000 1.020 111 A HN 0.610 nan 8.150 nan 0.000 0.489 112 P HA 0.261 nan 4.420 nan 0.000 0.279 112 P C -0.530 176.732 177.300 -0.063 0.000 1.252 112 P CA -0.287 62.796 63.100 -0.029 0.000 0.811 112 P CB 1.185 32.756 31.700 -0.215 0.000 1.035 113 S N 0.324 116.019 115.700 -0.008 0.000 2.508 113 S HA 0.398 4.868 4.470 0.000 0.000 0.284 113 S C -0.052 174.329 174.600 -0.365 0.000 1.192 113 S CA -0.554 57.531 58.200 -0.193 0.000 1.070 113 S CB 0.652 63.830 63.200 -0.037 0.000 1.004 113 S HN 0.201 nan 8.310 nan 0.000 0.493 114 V N 4.339 123.881 119.914 -0.620 0.000 2.459 114 V HA 0.629 4.749 4.120 0.000 0.000 0.295 114 V C -1.059 174.581 176.094 -0.755 0.000 1.029 114 V CA -0.610 61.399 62.300 -0.484 0.000 0.874 114 V CB 0.826 32.478 31.823 -0.285 0.000 0.985 114 V HN 0.769 nan 8.190 nan 0.000 0.438 115 F N 4.142 124.052 119.950 -0.067 0.000 2.576 115 F HA 0.709 5.236 4.527 0.000 0.000 0.313 115 F C -0.301 175.366 175.800 -0.221 0.000 1.078 115 F CA -0.714 57.178 58.000 -0.180 0.000 0.921 115 F CB 1.983 40.851 39.000 -0.220 0.000 1.232 115 F HN 0.321 nan 8.300 nan 0.000 0.459 116 I N 2.104 122.587 120.570 -0.145 0.000 2.608 116 I HA 0.608 4.778 4.170 0.000 0.000 0.295 116 I C -1.800 174.168 176.117 -0.248 0.000 1.049 116 I CA -0.746 60.547 61.300 -0.012 0.000 1.063 116 I CB 1.646 39.777 38.000 0.217 0.000 1.248 116 I HN 0.472 nan 8.210 nan 0.000 0.424 117 F N 6.978 127.073 119.950 0.242 0.000 2.507 117 F HA 0.559 5.086 4.527 0.000 0.000 0.328 117 F C -2.356 173.445 175.800 0.002 0.000 1.136 117 F CA -2.074 55.973 58.000 0.079 0.000 0.930 117 F CB 1.381 40.417 39.000 0.059 0.000 1.166 117 F HN 0.221 nan 8.300 nan 0.000 0.436 118 P HA 0.211 nan 4.420 nan 0.000 0.276 118 P C -2.517 174.689 177.300 -0.157 0.000 1.252 118 P CA -1.242 61.647 63.100 -0.351 0.000 0.802 118 P CB 0.109 31.299 31.700 -0.850 0.000 1.035 119 P HA 0.026 nan 4.420 nan 0.000 0.271 119 P C -0.292 176.903 177.300 -0.175 0.000 1.216 119 P CA 0.073 63.025 63.100 -0.247 0.000 0.776 119 P CB 0.352 31.782 31.700 -0.451 0.000 0.881 120 S N 1.552 117.177 115.700 -0.125 0.000 2.584 120 S HA 0.038 4.508 4.470 0.000 0.000 0.270 120 S C 0.911 175.462 174.600 -0.081 0.000 1.346 120 S CA -0.288 57.860 58.200 -0.087 0.000 1.018 120 S CB 0.308 63.463 63.200 -0.074 0.000 0.899 120 S HN 0.393 nan 8.310 nan 0.000 0.542 121 D N 1.300 121.669 120.400 -0.051 0.000 2.178 121 D HA -0.084 4.556 4.640 0.000 0.000 0.202 121 D C 1.788 178.066 176.300 -0.036 0.000 0.974 121 D CA 1.347 55.327 54.000 -0.034 0.000 0.841 121 D CB -0.224 40.567 40.800 -0.016 0.000 0.953 121 D HN 0.780 nan 8.370 nan 0.000 0.478 122 E N 0.785 120.961 120.200 -0.040 0.000 2.038 122 E HA -0.239 4.112 4.350 0.000 0.000 0.195 122 E C 2.114 178.687 176.600 -0.045 0.000 1.000 122 E CA 0.973 57.350 56.400 -0.037 0.000 0.803 122 E CB -0.128 29.548 29.700 -0.039 0.000 0.750 122 E HN 0.299 nan 8.360 nan 0.000 0.448 123 Q N 0.721 120.484 119.800 -0.062 0.000 2.079 123 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 123 Q C 2.286 178.242 176.000 -0.074 0.000 0.974 123 Q CA 0.886 56.646 55.803 -0.072 0.000 0.840 123 Q CB -0.006 28.675 28.738 -0.095 0.000 0.898 123 Q HN 0.299 nan 8.270 nan 0.000 0.430 124 L N 0.489 121.662 121.223 -0.083 0.000 2.083 124 L HA -0.217 4.123 4.340 0.000 0.000 0.209 124 L C 2.420 179.274 176.870 -0.026 0.000 1.083 124 L CA 1.357 56.158 54.840 -0.066 0.000 0.752 124 L CB -0.230 41.797 42.059 -0.052 0.000 0.899 124 L HN 0.221 nan 8.230 nan 0.000 0.433 125 K N -0.189 120.197 120.400 -0.022 0.000 2.074 125 K HA -0.192 4.128 4.320 0.000 0.000 0.209 125 K C 1.989 178.582 176.600 -0.012 0.000 1.048 125 K CA 1.893 58.174 56.287 -0.011 0.000 0.926 125 K CB -0.269 32.223 32.500 -0.013 0.000 0.713 125 K HN 0.385 nan 8.250 nan 0.000 0.444 126 S N -0.730 114.957 115.700 -0.021 0.000 2.603 126 S HA 0.073 4.543 4.470 0.000 0.000 0.229 126 S C 1.330 175.920 174.600 -0.017 0.000 0.972 126 S CA 0.514 58.702 58.200 -0.020 0.000 0.935 126 S CB 0.218 63.403 63.200 -0.026 0.000 0.769 126 S HN 0.506 nan 8.310 nan 0.000 0.536 127 G N -0.331 108.460 108.800 -0.016 0.000 2.176 127 G HA2 -0.172 3.788 3.960 0.000 0.000 0.232 127 G HA3 -0.172 3.788 3.960 0.000 0.000 0.232 127 G C 0.076 174.967 174.900 -0.016 0.000 0.986 127 G CA 0.051 45.146 45.100 -0.008 0.000 0.643 127 G HN 0.660 nan 8.290 nan 0.000 0.522 128 T N 0.075 114.605 114.554 -0.040 0.000 2.900 128 T HA 0.778 5.128 4.350 0.000 0.000 0.295 128 T C -0.345 174.285 174.700 -0.116 0.000 1.044 128 T CA 0.329 62.394 62.100 -0.059 0.000 0.995 128 T CB 2.072 70.907 68.868 -0.055 0.000 1.072 128 T HN 1.498 nan 8.240 nan 0.000 0.473 129 A N 1.832 124.557 122.820 -0.158 0.000 2.332 129 A HA 0.722 5.042 4.320 0.000 0.000 0.300 129 A C -0.265 177.160 177.584 -0.265 0.000 1.153 129 A CA -0.667 51.184 52.037 -0.311 0.000 0.764 129 A CB 0.927 19.587 19.000 -0.566 0.000 1.174 129 A HN 0.635 nan 8.150 nan 0.000 0.467 130 S N 1.244 116.805 115.700 -0.233 0.000 2.433 130 S HA 0.532 5.002 4.470 0.000 0.000 0.310 130 S C -0.293 174.213 174.600 -0.157 0.000 1.097 130 S CA -0.442 57.656 58.200 -0.171 0.000 1.103 130 S CB 1.237 64.371 63.200 -0.109 0.000 0.992 130 S HN 0.591 nan 8.310 nan 0.000 0.469 131 V N 4.355 124.173 119.914 -0.160 0.000 2.384 131 V HA 0.445 4.565 4.120 0.000 0.000 0.287 131 V C -0.208 175.963 176.094 0.127 0.000 1.020 131 V CA -0.687 61.602 62.300 -0.018 0.000 0.850 131 V CB 1.408 33.187 31.823 -0.072 0.000 0.987 131 V HN 0.633 nan 8.190 nan 0.000 0.436 132 V N 4.071 124.197 119.914 0.354 0.000 2.435 132 V HA 0.404 4.525 4.120 0.000 0.000 0.290 132 V C -0.061 176.421 176.094 0.648 0.000 1.030 132 V CA -0.448 62.139 62.300 0.478 0.000 0.881 132 V CB 1.752 33.778 31.823 0.338 0.000 0.983 132 V HN 1.009 nan 8.190 nan 0.000 0.445 133 c N 7.000 125.964 118.600 0.607 0.000 2.345 133 c HA 0.793 5.363 4.570 0.000 0.000 0.323 133 c C -0.545 173.723 174.090 0.297 0.000 1.276 133 c CA -0.633 55.894 56.329 0.331 0.000 1.543 133 c CB 0.425 42.901 42.510 -0.057 0.000 2.211 133 c HN 0.844 nan 8.230 nan 0.000 0.493 134 L N 6.887 128.299 121.223 0.314 0.000 2.305 134 L HA 0.754 5.094 4.340 0.000 0.000 0.284 134 L C -1.290 175.762 176.870 0.304 0.000 1.013 134 L CA -0.127 54.925 54.840 0.353 0.000 0.819 134 L CB 1.299 43.647 42.059 0.482 0.000 1.227 134 L HN 0.582 nan 8.230 nan 0.000 0.417 135 L N 5.248 126.624 121.223 0.254 0.000 2.276 135 L HA 0.515 4.855 4.340 0.000 0.000 0.286 135 L C -0.374 176.753 176.870 0.429 0.000 1.024 135 L CA -0.015 54.942 54.840 0.195 0.000 0.826 135 L CB 0.975 43.017 42.059 -0.028 0.000 1.211 135 L HN 0.627 nan 8.230 nan 0.000 0.422 136 N N 2.896 121.843 118.700 0.411 0.000 2.400 136 N HA 0.381 5.122 4.740 0.000 0.000 0.288 136 N C -0.732 174.977 175.510 0.330 0.000 1.024 136 N CA -0.316 52.970 53.050 0.392 0.000 0.894 136 N CB 0.805 39.551 38.487 0.431 0.000 1.173 136 N HN 0.388 nan 8.380 nan 0.000 0.487 137 N N 1.714 120.532 118.700 0.196 0.000 2.641 137 N HA -0.222 4.518 4.740 0.000 0.000 0.267 137 N C -1.344 174.249 175.510 0.138 0.000 1.087 137 N CA 0.926 54.026 53.050 0.084 0.000 0.731 137 N CB -1.571 36.970 38.487 0.089 0.000 0.886 137 N HN 0.467 nan 8.380 nan 0.000 0.547 138 F N -1.427 118.575 119.950 0.086 0.000 2.618 138 F HA 0.862 5.389 4.527 0.000 0.000 0.332 138 F C -0.414 175.552 175.800 0.278 0.000 1.061 138 F CA -1.443 56.574 58.000 0.027 0.000 0.974 138 F CB 1.405 40.233 39.000 -0.286 0.000 1.310 138 F HN 0.051 nan 8.300 nan 0.000 0.491 139 Y N 1.781 122.315 120.300 0.390 0.000 2.474 139 Y HA 0.473 5.023 4.550 0.000 0.000 0.326 139 Y C -2.976 173.232 175.900 0.514 0.000 1.160 139 Y CA -2.205 56.156 58.100 0.435 0.000 1.056 139 Y CB 2.278 40.876 38.460 0.229 0.000 1.330 139 Y HN 0.533 nan 8.280 nan 0.000 0.447 140 P HA 0.152 nan 4.420 nan 0.000 0.286 140 P C 0.156 177.428 177.300 -0.048 0.000 1.293 140 P CA 0.000 62.732 63.100 -0.614 0.000 0.770 140 P CB 1.098 32.497 31.700 -0.502 0.000 1.206 141 R N -0.432 119.840 120.500 -0.380 0.000 2.120 141 R HA -0.104 4.236 4.340 0.000 0.000 0.234 141 R C 0.148 176.427 176.300 -0.035 0.000 1.123 141 R CA 1.087 56.886 56.100 -0.502 0.000 0.975 141 R CB -0.326 29.391 30.300 -0.971 0.000 0.866 141 R HN 0.459 nan 8.270 nan 0.000 0.446 142 E N 0.358 120.515 120.200 -0.072 0.000 2.328 142 E HA 0.219 4.569 4.350 0.000 0.000 0.265 142 E C -1.086 175.506 176.600 -0.013 0.000 1.057 142 E CA 0.394 56.762 56.400 -0.054 0.000 0.916 142 E CB 1.431 31.066 29.700 -0.108 0.000 0.993 142 E HN 0.350 nan 8.360 nan 0.000 0.446 143 A N 3.865 126.675 122.820 -0.017 0.000 2.517 143 A HA 0.537 4.858 4.320 0.000 0.000 0.297 143 A C -0.980 176.548 177.584 -0.093 0.000 1.050 143 A CA -1.026 50.958 52.037 -0.088 0.000 0.694 143 A CB 1.208 20.013 19.000 -0.324 0.000 1.277 143 A HN 0.446 nan 8.150 nan 0.000 0.400 144 K N 1.419 121.758 120.400 -0.102 0.000 2.274 144 K HA 0.623 4.943 4.320 0.000 0.000 0.262 144 K C -1.124 175.408 176.600 -0.113 0.000 0.961 144 K CA -0.650 55.587 56.287 -0.084 0.000 0.833 144 K CB 2.333 34.791 32.500 -0.070 0.000 1.102 144 K HN 0.365 nan 8.250 nan 0.000 0.436 145 V N 2.901 122.754 119.914 -0.102 0.000 2.459 145 V HA 0.251 4.371 4.120 0.000 0.000 0.295 145 V C -0.653 175.355 176.094 -0.142 0.000 1.029 145 V CA -0.674 61.526 62.300 -0.168 0.000 0.874 145 V CB 1.507 33.232 31.823 -0.164 0.000 0.985 145 V HN 0.679 nan 8.190 nan 0.000 0.438 146 Q N 3.827 123.501 119.800 -0.210 0.000 2.292 146 Q HA 0.431 4.771 4.340 0.000 0.000 0.270 146 Q C -1.708 174.195 176.000 -0.162 0.000 1.024 146 Q CA -0.326 55.413 55.803 -0.108 0.000 0.768 146 Q CB 1.314 30.012 28.738 -0.068 0.000 1.250 146 Q HN 0.629 nan 8.270 nan 0.000 0.447 147 W N 3.358 124.655 121.300 -0.005 0.000 2.316 147 W HA 0.554 5.214 4.660 0.000 0.000 0.321 147 W C -0.056 176.441 176.519 -0.036 0.000 1.203 147 W CA -0.341 57.002 57.345 -0.003 0.000 1.214 147 W CB 1.219 30.696 29.460 0.028 0.000 1.169 147 W HN 0.374 nan 8.180 nan 0.000 0.561 148 K N 2.021 122.545 120.400 0.207 0.000 2.507 148 K HA 0.531 4.851 4.320 0.000 0.000 0.251 148 K C -1.550 175.023 176.600 -0.045 0.000 0.943 148 K CA -0.934 55.376 56.287 0.040 0.000 0.794 148 K CB 2.358 34.842 32.500 -0.026 0.000 1.188 148 K HN 0.124 nan 8.250 nan 0.000 0.428 149 V N 3.123 122.930 119.914 -0.178 0.000 2.378 149 V HA 0.138 4.258 4.120 0.000 0.000 0.288 149 V C -0.081 175.777 176.094 -0.394 0.000 1.016 149 V CA -0.613 61.416 62.300 -0.451 0.000 0.840 149 V CB 1.232 32.698 31.823 -0.595 0.000 0.994 149 V HN 0.892 nan 8.190 nan 0.000 0.431 150 D N 4.360 124.548 120.400 -0.354 0.000 2.708 150 D HA -0.222 4.418 4.640 0.000 0.000 0.236 150 D C 1.067 177.285 176.300 -0.136 0.000 1.146 150 D CA 1.354 55.234 54.000 -0.199 0.000 0.662 150 D CB -0.626 40.103 40.800 -0.118 0.000 1.059 150 D HN 0.990 nan 8.370 nan 0.000 0.428 151 N N -2.127 116.495 118.700 -0.131 0.000 2.936 151 N HA -0.259 4.481 4.740 0.000 0.000 0.236 151 N C -0.278 175.187 175.510 -0.076 0.000 0.930 151 N CA 1.540 54.537 53.050 -0.088 0.000 0.966 151 N CB -0.874 37.573 38.487 -0.066 0.000 1.090 151 N HN 0.566 nan 8.380 nan 0.000 0.592 152 A N 0.668 123.429 122.820 -0.098 0.000 2.289 152 A HA 0.557 4.877 4.320 0.000 0.000 0.298 152 A C 0.373 177.923 177.584 -0.057 0.000 1.208 152 A CA -0.493 51.498 52.037 -0.076 0.000 0.845 152 A CB 0.440 19.383 19.000 -0.095 0.000 1.125 152 A HN 0.292 nan 8.150 nan 0.000 0.517 153 L N 3.091 124.298 121.223 -0.027 0.000 2.462 153 L HA 0.096 4.436 4.340 0.000 0.000 0.272 153 L C 0.287 177.166 176.870 0.016 0.000 1.166 153 L CA -0.271 54.570 54.840 0.002 0.000 0.880 153 L CB 0.440 42.501 42.059 0.003 0.000 1.142 153 L HN 0.690 nan 8.230 nan 0.000 0.473 154 Q N 2.310 122.145 119.800 0.059 0.000 2.227 154 Q HA 0.487 4.827 4.340 0.000 0.000 0.245 154 Q C -0.468 175.576 176.000 0.073 0.000 0.926 154 Q CA -0.253 55.587 55.803 0.062 0.000 0.895 154 Q CB 2.086 30.883 28.738 0.098 0.000 1.230 154 Q HN 0.579 nan 8.270 nan 0.000 0.450 155 S N -0.990 114.739 115.700 0.048 0.000 2.592 155 S HA 0.513 4.983 4.470 0.000 0.000 0.275 155 S C 0.167 174.786 174.600 0.032 0.000 1.169 155 S CA 0.444 58.672 58.200 0.047 0.000 0.958 155 S CB 0.619 63.839 63.200 0.034 0.000 1.095 155 S HN 0.905 nan 8.310 nan 0.000 0.471 156 G N 3.960 112.782 108.800 0.036 0.000 2.179 156 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 156 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 156 G C 0.152 175.058 174.900 0.011 0.000 0.977 156 G CA 0.477 45.592 45.100 0.024 0.000 0.641 156 G HN 1.259 nan 8.290 nan 0.000 0.533 157 N N -0.009 118.690 118.700 -0.000 0.000 2.338 157 N HA 0.376 5.116 4.740 0.000 0.000 0.251 157 N C 0.139 175.604 175.510 -0.076 0.000 1.199 157 N CA 0.620 53.650 53.050 -0.033 0.000 0.879 157 N CB 0.296 38.759 38.487 -0.039 0.000 1.159 157 N HN 1.018 nan 8.380 nan 0.000 0.514 158 S N -1.084 114.597 115.700 -0.032 0.000 2.579 158 S HA 0.612 5.082 4.470 0.000 0.000 0.272 158 S C -1.141 173.488 174.600 0.049 0.000 1.141 158 S CA -0.745 57.438 58.200 -0.029 0.000 0.843 158 S CB 2.542 65.741 63.200 -0.002 0.000 1.122 158 S HN 0.126 nan 8.310 nan 0.000 0.468 159 Q N 0.305 120.148 119.800 0.071 0.000 2.421 159 Q HA 0.561 4.902 4.340 0.000 0.000 0.280 159 Q C -1.404 174.670 176.000 0.123 0.000 1.085 159 Q CA -0.817 55.036 55.803 0.082 0.000 0.807 159 Q CB 2.713 31.481 28.738 0.051 0.000 1.405 159 Q HN 0.891 nan 8.270 nan 0.000 0.419 160 E N -0.336 119.933 120.200 0.114 0.000 2.392 160 E HA 0.759 5.109 4.350 0.000 0.000 0.269 160 E C -1.307 175.355 176.600 0.104 0.000 0.924 160 E CA -0.898 55.580 56.400 0.130 0.000 0.784 160 E CB 2.350 32.134 29.700 0.140 0.000 1.292 160 E HN 0.301 nan 8.360 nan 0.000 0.447 161 S N 0.747 116.515 115.700 0.114 0.000 2.548 161 S HA 0.515 4.985 4.470 0.000 0.000 0.276 161 S C -1.477 173.195 174.600 0.121 0.000 1.129 161 S CA -0.605 57.655 58.200 0.099 0.000 0.931 161 S CB 1.571 64.822 63.200 0.085 0.000 1.068 161 S HN 0.424 nan 8.310 nan 0.000 0.480 162 V N 3.776 123.757 119.914 0.112 0.000 2.680 162 V HA 0.604 4.724 4.120 0.000 0.000 0.309 162 V C 0.680 176.850 176.094 0.126 0.000 1.052 162 V CA -0.727 61.654 62.300 0.137 0.000 0.908 162 V CB 1.881 33.776 31.823 0.120 0.000 1.001 162 V HN 1.030 nan 8.190 nan 0.000 0.431 163 T N 0.744 115.380 114.554 0.136 0.000 2.788 163 T HA 0.460 4.810 4.350 0.000 0.000 0.280 163 T C -0.048 174.749 174.700 0.161 0.000 0.984 163 T CA -0.657 61.508 62.100 0.110 0.000 0.972 163 T CB 1.092 70.000 68.868 0.066 0.000 1.039 163 T HN 0.561 nan 8.240 nan 0.000 0.530 164 E N 0.625 120.881 120.200 0.094 0.000 2.342 164 E HA 0.177 4.527 4.350 0.000 0.000 0.257 164 E C 0.286 176.845 176.600 -0.069 0.000 1.150 164 E CA -0.434 56.018 56.400 0.086 0.000 0.926 164 E CB 0.486 30.214 29.700 0.046 0.000 1.074 164 E HN 0.639 nan 8.360 nan 0.000 0.449 165 Q N 0.866 120.529 119.800 -0.228 0.000 2.304 165 Q HA -0.069 4.271 4.340 0.000 0.000 0.301 165 Q C -0.363 175.501 176.000 -0.226 0.000 1.063 165 Q CA 0.543 56.070 55.803 -0.461 0.000 0.947 165 Q CB 0.277 28.785 28.738 -0.383 0.000 1.201 165 Q HN 0.338 nan 8.270 nan 0.000 0.389 166 D N 0.090 120.357 120.400 -0.222 0.000 2.414 166 D HA -0.038 4.602 4.640 0.000 0.000 0.242 166 D C 0.894 177.139 176.300 -0.091 0.000 1.129 166 D CA 0.348 54.275 54.000 -0.121 0.000 0.885 166 D CB 0.858 41.596 40.800 -0.104 0.000 1.198 166 D HN 0.490 nan 8.370 nan 0.000 0.437 167 S N 3.365 119.033 115.700 -0.053 0.000 2.453 167 S HA -0.190 4.280 4.470 0.000 0.000 0.231 167 S C 1.685 176.269 174.600 -0.027 0.000 1.005 167 S CA 0.855 59.037 58.200 -0.030 0.000 0.949 167 S CB -0.210 62.983 63.200 -0.012 0.000 0.774 167 S HN 0.705 nan 8.310 nan 0.000 0.510 168 R N 1.436 121.915 120.500 -0.034 0.000 2.167 168 R HA 0.204 4.544 4.340 0.000 0.000 0.201 168 R C 0.933 177.207 176.300 -0.042 0.000 1.024 168 R CA 1.080 57.163 56.100 -0.029 0.000 1.053 168 R CB -0.450 29.838 30.300 -0.019 0.000 0.987 168 R HN 0.565 nan 8.270 nan 0.000 0.493 169 D N -0.741 119.625 120.400 -0.057 0.000 2.469 169 D HA 0.148 4.788 4.640 0.000 0.000 0.213 169 D C -0.181 176.054 176.300 -0.108 0.000 1.135 169 D CA 0.039 53.998 54.000 -0.068 0.000 0.834 169 D CB 0.847 41.619 40.800 -0.046 0.000 1.009 169 D HN 0.084 nan 8.370 nan 0.000 0.507 170 S N -0.775 114.848 115.700 -0.127 0.000 3.445 170 S HA -0.211 4.260 4.470 0.000 0.000 0.319 170 S C 0.640 175.105 174.600 -0.224 0.000 1.209 170 S CA 1.121 59.213 58.200 -0.181 0.000 0.934 170 S CB -2.760 60.328 63.200 -0.187 0.000 0.999 170 S HN 0.827 nan 8.310 nan 0.000 0.582 171 T N -1.384 113.052 114.554 -0.197 0.000 2.897 171 T HA 0.735 5.085 4.350 0.000 0.000 0.278 171 T C -0.209 174.244 174.700 -0.412 0.000 0.981 171 T CA -0.605 61.385 62.100 -0.183 0.000 0.973 171 T CB 0.887 69.711 68.868 -0.075 0.000 1.092 171 T HN 0.179 nan 8.240 nan 0.000 0.543 172 Y N -0.862 119.208 120.300 -0.383 0.000 2.549 172 Y HA 0.661 5.211 4.550 0.000 0.000 0.339 172 Y C 0.497 175.940 175.900 -0.763 0.000 1.053 172 Y CA -0.885 56.885 58.100 -0.549 0.000 1.105 172 Y CB 2.537 40.578 38.460 -0.698 0.000 1.258 172 Y HN 0.725 nan 8.280 nan 0.000 0.478 173 S N 1.765 117.361 115.700 -0.173 0.000 2.549 173 S HA 0.688 5.158 4.470 0.000 0.000 0.280 173 S C -1.730 173.028 174.600 0.265 0.000 1.109 173 S CA -0.746 57.506 58.200 0.086 0.000 0.905 173 S CB 1.633 64.899 63.200 0.111 0.000 1.081 173 S HN 0.569 nan 8.310 nan 0.000 0.477 174 L N 1.870 123.369 121.223 0.459 0.000 2.401 174 L HA 0.913 5.253 4.340 0.000 0.000 0.266 174 L C -0.444 176.582 176.870 0.261 0.000 0.991 174 L CA -0.338 54.711 54.840 0.348 0.000 0.818 174 L CB 1.759 44.060 42.059 0.402 0.000 1.321 174 L HN 0.801 nan 8.230 nan 0.000 0.413 175 G N 1.350 110.276 108.800 0.211 0.000 2.609 175 G HA2 0.516 4.476 3.960 0.000 0.000 0.308 175 G HA3 0.516 4.476 3.960 0.000 0.000 0.308 175 G C -1.598 173.431 174.900 0.215 0.000 1.369 175 G CA -0.356 44.871 45.100 0.210 0.000 0.958 175 G HN 0.491 nan 8.290 nan 0.000 0.499 176 S N 0.973 116.841 115.700 0.280 0.000 2.502 176 S HA 0.761 5.231 4.470 0.000 0.000 0.304 176 S C -0.268 174.618 174.600 0.478 0.000 1.097 176 S CA -0.478 57.942 58.200 0.367 0.000 1.045 176 S CB 1.414 64.861 63.200 0.412 0.000 1.019 176 S HN 0.501 nan 8.310 nan 0.000 0.481 177 T N 5.061 119.790 114.554 0.291 0.000 2.792 177 T HA 0.453 4.803 4.350 0.000 0.000 0.280 177 T C -0.876 173.734 174.700 -0.151 0.000 0.990 177 T CA -0.400 61.766 62.100 0.110 0.000 0.960 177 T CB 1.050 69.948 68.868 0.050 0.000 0.939 177 T HN 0.553 nan 8.240 nan 0.000 0.439 178 L N 3.958 124.854 121.223 -0.545 0.000 2.275 178 L HA 0.612 4.952 4.340 0.000 0.000 0.288 178 L C -0.284 176.360 176.870 -0.377 0.000 1.046 178 L CA 0.250 54.634 54.840 -0.759 0.000 0.805 178 L CB 1.119 42.286 42.059 -1.486 0.000 1.193 178 L HN 0.586 nan 8.230 nan 0.000 0.426 179 T N 6.573 120.988 114.554 -0.232 0.000 2.792 179 T HA 0.684 5.034 4.350 0.000 0.000 0.280 179 T C -0.496 174.155 174.700 -0.082 0.000 0.990 179 T CA -0.358 61.658 62.100 -0.139 0.000 0.960 179 T CB 0.823 69.636 68.868 -0.093 0.000 0.939 179 T HN 0.452 nan 8.240 nan 0.000 0.439 180 L N 1.835 123.026 121.223 -0.053 0.000 2.376 180 L HA 0.634 4.974 4.340 0.000 0.000 0.258 180 L C 0.454 177.335 176.870 0.019 0.000 1.013 180 L CA -1.276 53.577 54.840 0.023 0.000 0.822 180 L CB 2.325 44.459 42.059 0.125 0.000 1.388 180 L HN 0.684 nan 8.230 nan 0.000 0.413 181 S N -0.544 115.186 115.700 0.050 0.000 2.592 181 S HA 0.145 4.615 4.470 0.000 0.000 0.271 181 S C 0.826 175.473 174.600 0.078 0.000 1.326 181 S CA -0.507 57.717 58.200 0.040 0.000 1.024 181 S CB 1.482 64.706 63.200 0.041 0.000 0.921 181 S HN 0.772 nan 8.310 nan 0.000 0.527 182 K N 1.307 121.740 120.400 0.055 0.000 2.127 182 K HA -0.225 4.095 4.320 0.000 0.000 0.208 182 K C 2.078 178.766 176.600 0.147 0.000 1.047 182 K CA 1.629 57.972 56.287 0.093 0.000 0.927 182 K CB -0.852 31.680 32.500 0.053 0.000 0.716 182 K HN 0.804 nan 8.250 nan 0.000 0.450 183 A N 0.655 123.535 122.820 0.099 0.000 1.969 183 A HA -0.153 4.167 4.320 0.000 0.000 0.218 183 A C 1.685 179.327 177.584 0.098 0.000 1.169 183 A CA 1.899 53.985 52.037 0.082 0.000 0.635 183 A CB -0.434 18.596 19.000 0.050 0.000 0.810 183 A HN 0.435 nan 8.150 nan 0.000 0.445 184 D N -2.194 118.289 120.400 0.138 0.000 2.149 184 D HA -0.098 4.542 4.640 0.000 0.000 0.201 184 D C 1.632 178.116 176.300 0.307 0.000 0.972 184 D CA 1.079 55.188 54.000 0.182 0.000 0.835 184 D CB -0.220 40.692 40.800 0.186 0.000 0.966 184 D HN 0.516 nan 8.370 nan 0.000 0.476 185 Y N 1.057 121.471 120.300 0.190 0.000 2.293 185 Y HA -0.105 4.445 4.550 0.000 0.000 0.291 185 Y C 1.856 177.910 175.900 0.256 0.000 1.137 185 Y CA 1.240 59.501 58.100 0.269 0.000 1.202 185 Y CB 0.078 38.592 38.460 0.090 0.000 0.990 185 Y HN -0.141 nan 8.280 nan 0.000 0.537 186 E N 0.146 120.434 120.200 0.147 0.000 2.208 186 E HA -0.089 4.261 4.350 0.000 0.000 0.193 186 E C 1.609 178.168 176.600 -0.069 0.000 0.988 186 E CA 0.766 57.181 56.400 0.024 0.000 0.828 186 E CB -0.032 29.706 29.700 0.063 0.000 0.763 186 E HN 0.121 nan 8.360 nan 0.000 0.478 187 K N 0.377 120.692 120.400 -0.141 0.000 2.551 187 K HA 0.036 4.356 4.320 0.000 0.000 0.192 187 K C -0.148 176.051 176.600 -0.668 0.000 1.027 187 K CA 0.348 56.411 56.287 -0.372 0.000 1.059 187 K CB 0.069 32.303 32.500 -0.444 0.000 0.831 187 K HN 0.241 nan 8.250 nan 0.000 0.508 188 H N -0.850 118.189 119.070 -0.052 0.000 2.865 188 H HA 0.198 4.754 4.556 0.000 0.000 0.372 188 H C 0.719 175.968 175.328 -0.132 0.000 1.173 188 H CA -0.515 55.451 56.048 -0.137 0.000 1.147 188 H CB 2.421 32.029 29.762 -0.257 0.000 1.805 188 H HN -0.186 nan 8.280 nan 0.000 0.553 189 K N 0.685 121.058 120.400 -0.046 0.000 2.309 189 K HA 0.207 4.527 4.320 0.000 0.000 0.210 189 K C -0.331 176.237 176.600 -0.054 0.000 1.114 189 K CA 0.336 56.612 56.287 -0.019 0.000 0.912 189 K CB 0.650 33.140 32.500 -0.016 0.000 1.198 189 K HN 0.179 nan 8.250 nan 0.000 0.471 190 V N 2.871 122.656 119.914 -0.215 0.000 2.370 190 V HA 0.279 4.399 4.120 0.000 0.000 0.279 190 V C -1.308 174.488 176.094 -0.498 0.000 1.029 190 V CA -0.603 61.550 62.300 -0.244 0.000 0.870 190 V CB 0.711 32.441 31.823 -0.155 0.000 0.984 190 V HN 0.166 nan 8.190 nan 0.000 0.451 191 Y N 3.298 123.333 120.300 -0.442 0.000 2.334 191 Y HA 0.724 5.274 4.550 0.000 0.000 0.336 191 Y C 0.409 176.133 175.900 -0.294 0.000 0.960 191 Y CA -0.423 57.447 58.100 -0.382 0.000 1.164 191 Y CB 1.767 39.880 38.460 -0.577 0.000 1.155 191 Y HN 0.705 nan 8.280 nan 0.000 0.478 192 A N 1.973 124.803 122.820 0.015 0.000 2.374 192 A HA 0.686 5.006 4.320 0.000 0.000 0.317 192 A C -1.266 176.267 177.584 -0.086 0.000 1.094 192 A CA -0.717 51.300 52.037 -0.034 0.000 0.765 192 A CB 1.112 20.065 19.000 -0.078 0.000 1.268 192 A HN 0.841 nan 8.150 nan 0.000 0.438 193 c N 2.221 120.655 118.600 -0.276 0.000 2.291 193 c HA 0.604 5.175 4.570 0.000 0.000 0.322 193 c C -0.133 173.737 174.090 -0.366 0.000 1.205 193 c CA -0.434 55.534 56.329 -0.601 0.000 1.495 193 c CB -0.604 41.447 42.510 -0.765 0.000 2.127 193 c HN 0.895 nan 8.230 nan 0.000 0.452 194 E N 4.643 124.654 120.200 -0.315 0.000 2.167 194 E HA 0.511 4.861 4.350 0.000 0.000 0.284 194 E C -1.105 175.367 176.600 -0.214 0.000 1.016 194 E CA -0.221 56.053 56.400 -0.210 0.000 0.817 194 E CB 1.196 30.807 29.700 -0.147 0.000 1.080 194 E HN 0.642 nan 8.360 nan 0.000 0.397 195 V N 4.291 124.092 119.914 -0.187 0.000 2.398 195 V HA 0.313 4.433 4.120 0.000 0.000 0.286 195 V C -0.147 175.870 176.094 -0.128 0.000 1.026 195 V CA -0.574 61.619 62.300 -0.178 0.000 0.868 195 V CB 1.881 33.582 31.823 -0.203 0.000 0.982 195 V HN 0.708 nan 8.190 nan 0.000 0.443 196 T N 4.827 119.314 114.554 -0.111 0.000 2.792 196 T HA 0.543 4.893 4.350 0.000 0.000 0.280 196 T C -0.845 173.828 174.700 -0.044 0.000 0.990 196 T CA -0.338 61.717 62.100 -0.075 0.000 0.960 196 T CB 0.546 69.368 68.868 -0.076 0.000 0.939 196 T HN 0.775 nan 8.240 nan 0.000 0.439 197 H N 1.912 120.904 119.070 -0.130 0.000 3.038 197 H HA 0.210 4.766 4.556 0.000 0.000 0.362 197 H C 0.663 175.954 175.328 -0.061 0.000 1.167 197 H CA -0.466 55.508 56.048 -0.123 0.000 1.197 197 H CB 2.049 31.698 29.762 -0.189 0.000 1.840 197 H HN 0.697 nan 8.280 nan 0.000 0.540 198 Q N 2.602 122.055 119.800 -0.579 0.000 2.173 198 Q HA -0.128 4.212 4.340 0.000 0.000 0.208 198 Q C 1.238 177.242 176.000 0.006 0.000 0.989 198 Q CA 2.315 57.950 55.803 -0.280 0.000 0.872 198 Q CB -0.288 28.232 28.738 -0.365 0.000 0.909 198 Q HN 0.827 nan 8.270 nan 0.000 0.420 199 G N 0.069 109.064 108.800 0.325 0.000 2.744 199 G HA2 0.101 4.061 3.960 0.000 0.000 0.211 199 G HA3 0.101 4.061 3.960 0.000 0.000 0.211 199 G C 0.359 175.355 174.900 0.161 0.000 1.143 199 G CA -0.176 45.097 45.100 0.288 0.000 0.788 199 G HN 0.187 nan 8.290 nan 0.000 0.534 200 L N 0.140 121.445 121.223 0.137 0.000 2.357 200 L HA 0.304 4.644 4.340 0.000 0.000 0.273 200 L C 1.785 178.668 176.870 0.022 0.000 1.080 200 L CA -0.535 54.335 54.840 0.050 0.000 0.803 200 L CB 1.797 43.870 42.059 0.022 0.000 1.174 200 L HN 0.052 nan 8.230 nan 0.000 0.443 201 S N 0.230 115.933 115.700 0.006 0.000 2.406 201 S HA -0.041 4.429 4.470 0.000 0.000 0.228 201 S C 0.593 175.185 174.600 -0.012 0.000 1.020 201 S CA 0.973 59.172 58.200 -0.002 0.000 0.965 201 S CB 0.088 63.285 63.200 -0.005 0.000 0.798 201 S HN 0.827 nan 8.310 nan 0.000 0.488 202 S N -0.547 115.142 115.700 -0.019 0.000 2.615 202 S HA 0.627 5.097 4.470 0.000 0.000 0.269 202 S C -3.398 171.179 174.600 -0.039 0.000 1.161 202 S CA -1.420 56.763 58.200 -0.029 0.000 0.817 202 S CB 0.893 64.075 63.200 -0.030 0.000 1.131 202 S HN -0.018 nan 8.310 nan 0.000 0.467 203 P HA 0.301 nan 4.420 nan 0.000 0.266 203 P C -0.961 176.296 177.300 -0.071 0.000 1.195 203 P CA -0.310 62.752 63.100 -0.063 0.000 0.768 203 P CB 0.589 32.249 31.700 -0.066 0.000 0.838 204 V N 3.655 123.515 119.914 -0.089 0.000 2.513 204 V HA 0.474 4.594 4.120 0.000 0.000 0.299 204 V C -0.511 175.512 176.094 -0.119 0.000 1.035 204 V CA -0.085 62.157 62.300 -0.097 0.000 0.889 204 V CB 1.867 33.626 31.823 -0.107 0.000 0.988 204 V HN 0.499 nan 8.190 nan 0.000 0.440 205 T N 6.180 120.669 114.554 -0.108 0.000 2.807 205 T HA 0.513 4.863 4.350 0.000 0.000 0.279 205 T C -0.832 173.802 174.700 -0.111 0.000 0.993 205 T CA -0.498 61.531 62.100 -0.119 0.000 0.970 205 T CB 1.390 70.199 68.868 -0.098 0.000 0.950 205 T HN 0.643 nan 8.240 nan 0.000 0.441 206 K N 2.250 122.574 120.400 -0.127 0.000 2.244 206 K HA 0.723 5.043 4.320 0.000 0.000 0.260 206 K C -0.616 175.956 176.600 -0.047 0.000 0.951 206 K CA -0.439 55.794 56.287 -0.090 0.000 0.826 206 K CB 0.989 33.420 32.500 -0.114 0.000 1.108 206 K HN 0.766 nan 8.250 nan 0.000 0.433 207 S N 1.977 117.683 115.700 0.010 0.000 2.656 207 S HA 0.839 5.309 4.470 0.000 0.000 0.273 207 S C -1.261 173.432 174.600 0.154 0.000 1.168 207 S CA -0.964 57.249 58.200 0.021 0.000 0.817 207 S CB 0.802 63.972 63.200 -0.050 0.000 1.146 207 S HN 0.547 nan 8.310 nan 0.000 0.475 208 F N -1.062 118.968 119.950 0.133 0.000 2.654 208 F HA 0.786 5.313 4.527 0.000 0.000 0.308 208 F C -1.785 174.115 175.800 0.166 0.000 1.108 208 F CA -1.098 56.979 58.000 0.129 0.000 0.957 208 F CB 0.812 39.894 39.000 0.137 0.000 1.309 208 F HN 0.467 nan 8.300 nan 0.000 0.446 209 N N 2.118 121.042 118.700 0.372 0.000 2.469 209 N HA 0.264 5.004 4.740 0.000 0.000 0.253 209 N C -0.806 174.937 175.510 0.390 0.000 0.970 209 N CA -0.645 52.559 53.050 0.256 0.000 0.940 209 N CB 1.266 39.836 38.487 0.139 0.000 1.128 209 N HN 0.558 nan 8.380 nan 0.000 0.503 210 R N 1.508 122.264 120.500 0.428 0.000 2.449 210 R HA 0.278 4.618 4.340 0.000 0.000 0.296 210 R C 0.768 177.173 176.300 0.175 0.000 1.047 210 R CA 1.059 57.369 56.100 0.350 0.000 1.018 210 R CB -0.336 30.094 30.300 0.218 0.000 0.962 210 R HN 0.873 nan 8.270 nan 0.000 0.428 211 G N 3.572 112.458 108.800 0.143 0.000 2.352 211 G HA2 -0.197 3.764 3.960 0.000 0.000 0.204 211 G HA3 -0.197 3.764 3.960 0.000 0.000 0.204 211 G C -0.102 174.848 174.900 0.084 0.000 1.004 211 G CA -0.104 45.051 45.100 0.091 0.000 0.648 211 G HN 0.594 nan 8.290 nan 0.000 0.491 212 E N -0.279 119.986 120.200 0.108 0.000 2.330 212 E HA 0.612 4.962 4.350 0.000 0.000 0.256 212 E C -0.046 176.603 176.600 0.082 0.000 1.146 212 E CA -0.162 56.291 56.400 0.089 0.000 0.945 212 E CB 2.043 31.803 29.700 0.099 0.000 1.182 212 E HN 0.463 nan 8.360 nan 0.000 0.480 213 C N 0.000 119.338 119.300 0.063 0.000 2.653 213 C HA 0.000 4.460 4.460 0.000 0.000 0.325 213 C CA 0.000 59.047 59.018 0.048 0.000 1.963 213 C CB 0.000 27.762 27.740 0.036 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568