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_A 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 0.000 176.611 176.600 0.018 0.000 1.382 1 E CA 0.000 56.408 56.400 0.013 0.000 0.976 1 E CB 0.000 29.709 29.700 0.015 0.000 0.812 2 L N 2.573 123.806 121.223 0.017 0.000 2.418 2 L HA 0.162 4.502 4.340 0.000 0.000 0.274 2 L C -0.450 176.435 176.870 0.024 0.000 1.135 2 L CA 0.223 55.073 54.840 0.017 0.000 0.870 2 L CB 0.826 42.888 42.059 0.005 0.000 1.154 2 L HN 0.303 nan 8.230 nan 0.000 0.462 3 V N 5.723 125.655 119.914 0.031 0.000 2.407 3 V HA 0.320 4.440 4.120 0.000 0.000 0.278 3 V C -0.083 176.037 176.094 0.043 0.000 1.037 3 V CA -0.685 61.640 62.300 0.041 0.000 0.900 3 V CB 1.518 33.367 31.823 0.043 0.000 0.983 3 V HN 0.346 nan 8.190 nan 0.000 0.459 4 L N 4.777 126.029 121.223 0.048 0.000 2.296 4 L HA 0.560 4.900 4.340 0.000 0.000 0.286 4 L C 0.384 177.298 176.870 0.074 0.000 1.023 4 L CA 0.400 55.267 54.840 0.046 0.000 0.812 4 L CB 1.807 43.872 42.059 0.009 0.000 1.223 4 L HN 0.647 nan 8.230 nan 0.000 0.421 5 T N 3.377 117.980 114.554 0.081 0.000 2.791 5 T HA 0.474 4.824 4.350 0.000 0.000 0.288 5 T C -0.192 174.576 174.700 0.113 0.000 0.999 5 T CA -0.573 61.582 62.100 0.092 0.000 0.952 5 T CB 1.040 69.956 68.868 0.080 0.000 0.938 5 T HN 0.441 nan 8.240 nan 0.000 0.444 6 Q N 1.567 121.443 119.800 0.125 0.000 2.222 6 Q HA 0.693 5.033 4.340 0.000 0.000 0.252 6 Q C -0.395 175.685 176.000 0.134 0.000 0.926 6 Q CA -0.648 55.249 55.803 0.158 0.000 0.899 6 Q CB 1.724 30.570 28.738 0.181 0.000 1.250 6 Q HN 0.607 nan 8.270 nan 0.000 0.441 7 S N 1.681 117.468 115.700 0.144 0.000 2.546 7 S HA 0.602 5.072 4.470 0.000 0.000 0.272 7 S C -2.708 171.951 174.600 0.099 0.000 1.140 7 S CA -1.333 56.930 58.200 0.105 0.000 0.920 7 S CB 1.504 64.757 63.200 0.089 0.000 1.083 7 S HN 0.386 nan 8.310 nan 0.000 0.476 8 P HA 0.342 nan 4.420 nan 0.000 0.279 8 P C 0.933 178.275 177.300 0.070 0.000 1.276 8 P CA -0.317 62.821 63.100 0.063 0.000 0.801 8 P CB 0.483 32.211 31.700 0.047 0.000 1.127 9 G N -0.128 108.709 108.800 0.062 0.000 2.402 9 G HA2 -0.039 3.921 3.960 0.000 0.000 0.216 9 G HA3 -0.039 3.921 3.960 0.000 0.000 0.216 9 G C 0.132 175.068 174.900 0.059 0.000 1.162 9 G CA 0.899 46.036 45.100 0.061 0.000 0.777 9 G HN 0.561 nan 8.290 nan 0.000 0.539 10 T N -0.155 114.433 114.554 0.057 0.000 2.886 10 T HA 0.532 4.882 4.350 0.000 0.000 0.292 10 T C -1.674 173.059 174.700 0.055 0.000 1.012 10 T CA -0.430 61.705 62.100 0.060 0.000 0.982 10 T CB 2.536 71.439 68.868 0.059 0.000 1.018 10 T HN 0.057 nan 8.240 nan 0.000 0.451 11 L N 2.614 123.871 121.223 0.057 0.000 2.356 11 L HA 0.738 5.078 4.340 0.000 0.000 0.277 11 L C -0.392 176.507 176.870 0.048 0.000 0.996 11 L CA -0.233 54.631 54.840 0.041 0.000 0.822 11 L CB 1.942 44.015 42.059 0.023 0.000 1.256 11 L HN 0.628 nan 8.230 nan 0.000 0.413 12 S N 5.287 121.014 115.700 0.044 0.000 2.594 12 S HA 0.842 5.312 4.470 0.000 0.000 0.322 12 S C -1.044 173.578 174.600 0.036 0.000 1.085 12 S CA -0.399 57.834 58.200 0.056 0.000 1.116 12 S CB 0.053 63.296 63.200 0.072 0.000 0.979 12 S HN 0.445 nan 8.310 nan 0.000 0.465 13 L N 2.987 124.225 121.223 0.025 0.000 2.376 13 L HA 0.616 4.956 4.340 0.000 0.000 0.258 13 L C 0.155 177.018 176.870 -0.011 0.000 1.013 13 L CA -0.399 54.441 54.840 0.000 0.000 0.822 13 L CB 1.945 43.991 42.059 -0.022 0.000 1.388 13 L HN 0.524 nan 8.230 nan 0.000 0.413 14 S N 0.263 115.947 115.700 -0.025 0.000 2.616 14 S HA 0.759 5.229 4.470 0.000 0.000 0.277 14 S C -0.039 174.529 174.600 -0.053 0.000 1.234 14 S CA -0.502 57.670 58.200 -0.046 0.000 1.028 14 S CB 1.475 64.648 63.200 -0.044 0.000 0.988 14 S HN 0.778 nan 8.310 nan 0.000 0.522 15 A N 0.842 123.623 122.820 -0.063 0.000 2.540 15 A HA 0.487 4.807 4.320 0.000 0.000 0.239 15 A C 1.493 179.042 177.584 -0.058 0.000 1.061 15 A CA 0.461 52.462 52.037 -0.060 0.000 0.758 15 A CB -1.044 17.919 19.000 -0.061 0.000 0.991 15 A HN 1.759 nan 8.150 nan 0.000 0.502 16 G N 1.285 110.047 108.800 -0.064 0.000 2.254 16 G HA2 -0.184 3.776 3.960 0.000 0.000 0.225 16 G HA3 -0.184 3.776 3.960 0.000 0.000 0.225 16 G C 0.165 175.024 174.900 -0.068 0.000 1.003 16 G CA 0.389 45.451 45.100 -0.063 0.000 0.622 16 G HN 0.853 nan 8.290 nan 0.000 0.507 17 E N 0.211 120.370 120.200 -0.068 0.000 2.351 17 E HA 0.508 4.858 4.350 0.000 0.000 0.255 17 E C 0.372 176.917 176.600 -0.092 0.000 1.188 17 E CA -0.718 55.641 56.400 -0.068 0.000 0.940 17 E CB 0.955 30.622 29.700 -0.055 0.000 1.094 17 E HN 0.316 nan 8.360 nan 0.000 0.474 18 R N 0.172 120.617 120.500 -0.091 0.000 2.346 18 R HA 0.473 4.813 4.340 0.000 0.000 0.311 18 R C -1.342 174.886 176.300 -0.119 0.000 0.983 18 R CA -0.292 55.738 56.100 -0.116 0.000 0.880 18 R CB 1.087 31.325 30.300 -0.103 0.000 1.100 18 R HN 0.505 nan 8.270 nan 0.000 0.453 19 A N 3.013 125.737 122.820 -0.161 0.000 2.304 19 A HA 0.471 4.791 4.320 0.000 0.000 0.323 19 A C -0.853 176.620 177.584 -0.185 0.000 1.195 19 A CA -0.487 51.451 52.037 -0.166 0.000 0.826 19 A CB 1.583 20.457 19.000 -0.211 0.000 1.184 19 A HN 0.698 nan 8.150 nan 0.000 0.496 20 T N 3.366 117.834 114.554 -0.143 0.000 2.833 20 T HA 0.521 4.871 4.350 0.000 0.000 0.297 20 T C -0.865 173.767 174.700 -0.113 0.000 1.015 20 T CA -0.095 61.924 62.100 -0.135 0.000 0.963 20 T CB 0.287 69.105 68.868 -0.084 0.000 0.955 20 T HN 0.374 nan 8.240 nan 0.000 0.449 21 L N 2.717 123.840 121.223 -0.168 0.000 2.313 21 L HA 0.662 5.002 4.340 0.000 0.000 0.283 21 L C 0.454 177.362 176.870 0.064 0.000 1.013 21 L CA -0.371 54.426 54.840 -0.073 0.000 0.816 21 L CB 1.887 43.857 42.059 -0.150 0.000 1.236 21 L HN 0.550 nan 8.230 nan 0.000 0.419 22 S N 1.998 117.812 115.700 0.190 0.000 2.525 22 S HA 0.677 5.147 4.470 0.000 0.000 0.290 22 S C -0.853 173.979 174.600 0.387 0.000 1.152 22 S CA -0.486 57.877 58.200 0.271 0.000 1.072 22 S CB 1.088 64.382 63.200 0.155 0.000 1.027 22 S HN 0.782 nan 8.310 nan 0.000 0.500 23 c N 6.170 125.018 118.600 0.413 0.000 2.442 23 c HA 0.649 5.219 4.570 0.000 0.000 0.335 23 c C -0.709 173.540 174.090 0.265 0.000 1.134 23 c CA -0.568 55.929 56.329 0.282 0.000 1.344 23 c CB -0.252 42.324 42.510 0.111 0.000 1.956 23 c HN 1.043 nan 8.230 nan 0.000 0.438 24 R N 3.802 124.410 120.500 0.181 0.000 2.514 24 R HA 0.764 5.104 4.340 0.000 0.000 0.301 24 R C -0.295 176.083 176.300 0.131 0.000 0.962 24 R CA -0.247 55.950 56.100 0.161 0.000 0.882 24 R CB 1.993 32.359 30.300 0.109 0.000 1.143 24 R HN 0.821 nan 8.270 nan 0.000 0.452 25 A N 0.862 123.769 122.820 0.146 0.000 2.312 25 A HA 0.265 4.585 4.320 0.000 0.000 0.328 25 A C 0.813 178.441 177.584 0.074 0.000 1.158 25 A CA -0.644 51.455 52.037 0.103 0.000 0.821 25 A CB 1.079 20.155 19.000 0.127 0.000 1.170 25 A HN 0.840 nan 8.150 nan 0.000 0.490 26 S N 0.888 116.620 115.700 0.054 0.000 2.660 26 S HA 0.048 4.519 4.470 0.000 0.000 0.228 26 S C 0.486 175.108 174.600 0.037 0.000 0.966 26 S CA 0.414 58.639 58.200 0.042 0.000 0.940 26 S CB -0.447 62.774 63.200 0.036 0.000 0.773 26 S HN 0.504 nan 8.310 nan 0.000 0.535 27 S N 1.798 117.523 115.700 0.043 0.000 2.513 27 S HA 0.424 4.894 4.470 0.000 0.000 0.276 27 S C -0.096 174.539 174.600 0.058 0.000 1.254 27 S CA -0.683 57.551 58.200 0.058 0.000 1.053 27 S CB 1.443 64.665 63.200 0.036 0.000 0.958 27 S HN 0.269 nan 8.310 nan 0.000 0.491 28 V N 3.635 123.612 119.914 0.105 0.000 2.455 28 V HA 0.175 4.295 4.120 0.000 0.000 0.273 28 V C 0.777 176.877 176.094 0.010 0.000 1.045 28 V CA -0.391 61.927 62.300 0.030 0.000 0.976 28 V CB 1.218 33.033 31.823 -0.013 0.000 0.993 28 V HN 0.933 nan 8.190 nan 0.000 0.475 29 S N 4.250 119.926 115.700 -0.040 0.000 2.537 29 S HA 0.101 4.571 4.470 0.000 0.000 0.286 29 S C 1.089 175.649 174.600 -0.067 0.000 1.299 29 S CA 0.442 58.620 58.200 -0.036 0.000 1.067 29 S CB -0.034 63.147 63.200 -0.031 0.000 0.864 29 S HN 1.144 nan 8.310 nan 0.000 0.494 30 S N 2.883 118.569 115.700 -0.024 0.000 3.445 30 S HA -0.202 4.268 4.470 0.000 0.000 0.319 30 S C 1.008 175.593 174.600 -0.026 0.000 1.209 30 S CA 1.243 59.431 58.200 -0.019 0.000 0.934 30 S CB -2.087 61.098 63.200 -0.024 0.000 0.999 30 S HN 2.192 nan 8.310 nan 0.000 0.582 31 G N 0.192 108.994 108.800 0.004 0.000 2.225 31 G HA2 -0.318 3.642 3.960 0.000 0.000 0.267 31 G HA3 -0.318 3.642 3.960 0.000 0.000 0.267 31 G C 0.039 174.836 174.900 -0.172 0.000 1.024 31 G CA 0.298 45.429 45.100 0.051 0.000 0.784 31 G HN 1.052 nan 8.290 nan 0.000 0.507 32 S N 0.442 115.904 115.700 -0.398 0.000 4.120 32 S HA 0.432 4.902 4.470 0.000 0.000 0.215 32 S C 0.171 174.102 174.600 -1.114 0.000 1.347 32 S CA -0.050 57.559 58.200 -0.985 0.000 0.889 32 S CB 0.396 62.892 63.200 -1.173 0.000 1.585 32 S HN 0.493 nan 8.310 nan 0.000 0.447 33 L N 2.805 123.658 121.223 -0.617 0.000 2.381 33 L HA 0.810 5.150 4.340 0.000 0.000 0.274 33 L C -0.483 176.282 176.870 -0.176 0.000 0.988 33 L CA -0.314 54.197 54.840 -0.549 0.000 0.824 33 L CB 1.361 42.784 42.059 -1.059 0.000 1.263 33 L HN 0.410 nan 8.230 nan 0.000 0.410 34 A N 4.319 127.046 122.820 -0.154 0.000 2.354 34 A HA 0.812 5.132 4.320 0.000 0.000 0.321 34 A C -2.021 175.309 177.584 -0.423 0.000 1.125 34 A CA -0.508 51.429 52.037 -0.166 0.000 0.799 34 A CB 1.064 19.945 19.000 -0.198 0.000 1.293 34 A HN 0.741 nan 8.150 nan 0.000 0.452 35 W N -0.028 121.107 121.300 -0.275 0.000 2.702 35 W HA 0.661 5.321 4.660 0.000 0.000 0.331 35 W C -1.275 175.059 176.519 -0.309 0.000 1.049 35 W CA 0.095 57.365 57.345 -0.124 0.000 1.230 35 W CB 1.631 31.103 29.460 0.021 0.000 1.408 35 W HN 0.612 nan 8.180 nan 0.000 0.492 36 Y N 1.104 121.671 120.300 0.444 0.000 2.536 36 Y HA 0.403 4.953 4.550 0.000 0.000 0.347 36 Y C -0.096 175.959 175.900 0.259 0.000 1.000 36 Y CA -1.372 56.906 58.100 0.297 0.000 1.051 36 Y CB 2.152 40.768 38.460 0.260 0.000 1.259 36 Y HN 0.282 nan 8.280 nan 0.000 0.468 37 Q N 2.537 122.471 119.800 0.224 0.000 2.333 37 Q HA 0.364 4.704 4.340 0.000 0.000 0.267 37 Q C -1.514 174.452 176.000 -0.057 0.000 1.012 37 Q CA -0.863 54.864 55.803 -0.128 0.000 0.824 37 Q CB 1.779 30.417 28.738 -0.167 0.000 1.290 37 Q HN 0.813 nan 8.270 nan 0.000 0.449 38 Q N 4.104 123.830 119.800 -0.124 0.000 2.394 38 Q HA 0.322 4.662 4.340 0.000 0.000 0.261 38 Q C -1.278 174.677 176.000 -0.075 0.000 1.023 38 Q CA -0.462 55.327 55.803 -0.024 0.000 0.720 38 Q CB 1.181 29.982 28.738 0.105 0.000 1.241 38 Q HN 0.503 nan 8.270 nan 0.000 0.483 39 K N 3.282 123.646 120.400 -0.060 0.000 2.138 39 K HA 0.330 4.650 4.320 0.000 0.000 0.251 39 K C -2.399 174.190 176.600 -0.019 0.000 1.015 39 K CA -1.726 54.535 56.287 -0.044 0.000 0.917 39 K CB 0.289 32.774 32.500 -0.025 0.000 1.021 39 K HN 0.422 nan 8.250 nan 0.000 0.485 40 P HA -0.087 nan 4.420 nan 0.000 0.261 40 P C 0.302 177.600 177.300 -0.003 0.000 1.183 40 P CA 1.016 64.115 63.100 -0.001 0.000 0.761 40 P CB 0.281 31.980 31.700 -0.000 0.000 0.785 41 G N 1.741 110.541 108.800 -0.000 0.000 2.168 41 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 41 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 41 G C 0.043 174.936 174.900 -0.011 0.000 0.997 41 G CA -0.003 45.094 45.100 -0.005 0.000 0.708 41 G HN 0.583 nan 8.290 nan 0.000 0.520 42 Q N -0.897 118.895 119.800 -0.013 0.000 2.445 42 Q HA 0.759 5.099 4.340 0.000 0.000 0.281 42 Q C 0.301 176.285 176.000 -0.025 0.000 1.101 42 Q CA -0.426 55.366 55.803 -0.018 0.000 0.833 42 Q CB 1.906 30.635 28.738 -0.015 0.000 1.416 42 Q HN 0.632 nan 8.270 nan 0.000 0.451 43 A N 1.287 124.088 122.820 -0.031 0.000 2.287 43 A HA 0.574 4.894 4.320 0.000 0.000 0.273 43 A C -2.305 175.257 177.584 -0.037 0.000 1.091 43 A CA -1.143 50.864 52.037 -0.048 0.000 0.817 43 A CB -0.299 18.671 19.000 -0.051 0.000 1.069 43 A HN 0.385 nan 8.150 nan 0.000 0.492 44 P HA 0.300 nan 4.420 nan 0.000 0.270 44 P C -0.545 176.786 177.300 0.051 0.000 1.223 44 P CA -0.028 63.063 63.100 -0.014 0.000 0.785 44 P CB 0.424 32.036 31.700 -0.147 0.000 0.923 45 R N 2.249 122.836 120.500 0.146 0.000 2.532 45 R HA 0.418 4.758 4.340 0.000 0.000 0.297 45 R C -1.206 175.245 176.300 0.252 0.000 0.984 45 R CA -1.033 55.154 56.100 0.146 0.000 0.884 45 R CB 0.776 31.104 30.300 0.046 0.000 1.182 45 R HN 0.321 nan 8.270 nan 0.000 0.442 46 L N 4.838 126.207 121.223 0.244 0.000 2.462 46 L HA 0.058 4.399 4.340 0.000 0.000 0.272 46 L C -0.281 176.582 176.870 -0.013 0.000 1.166 46 L CA 0.363 55.248 54.840 0.076 0.000 0.880 46 L CB 0.800 42.890 42.059 0.052 0.000 1.142 46 L HN 0.810 nan 8.230 nan 0.000 0.473 47 L N 5.742 126.929 121.223 -0.061 0.000 2.433 47 L HA 0.400 4.740 4.340 0.000 0.000 0.200 47 L C 0.184 177.063 176.870 0.015 0.000 1.059 47 L CA 0.831 55.629 54.840 -0.070 0.000 0.835 47 L CB 0.122 42.144 42.059 -0.062 0.000 1.076 47 L HN 0.467 nan 8.230 nan 0.000 0.481 48 I N -1.128 119.487 120.570 0.075 0.000 2.802 48 I HA 0.290 4.460 4.170 0.000 0.000 0.298 48 I C -1.127 175.086 176.117 0.160 0.000 1.176 48 I CA -0.735 60.638 61.300 0.122 0.000 1.025 48 I CB 1.946 40.069 38.000 0.205 0.000 1.243 48 I HN 0.109 nan 8.210 nan 0.000 0.424 49 Y N 0.115 120.438 120.300 0.038 0.000 2.615 49 Y HA 0.725 5.275 4.550 0.000 0.000 0.341 49 Y C 0.657 176.623 175.900 0.110 0.000 1.089 49 Y CA -1.040 57.091 58.100 0.052 0.000 1.049 49 Y CB 1.261 39.710 38.460 -0.018 0.000 1.296 49 Y HN 0.796 nan 8.280 nan 0.000 0.470 50 G N 0.587 109.548 108.800 0.267 0.000 2.225 50 G HA2 0.035 3.995 3.960 0.000 0.000 0.267 50 G HA3 0.035 3.995 3.960 0.000 0.000 0.267 50 G C 1.015 175.933 174.900 0.029 0.000 1.024 50 G CA 1.612 46.771 45.100 0.098 0.000 0.784 50 G HN 2.374 nan 8.290 nan 0.000 0.507 51 A N -2.493 120.363 122.820 0.060 0.000 3.292 51 A HA -0.168 4.152 4.320 0.000 0.000 0.241 51 A C 2.272 179.962 177.584 0.176 0.000 0.569 51 A CA 3.278 55.416 52.037 0.168 0.000 1.149 51 A CB -1.813 17.366 19.000 0.298 0.000 1.321 51 A HN 2.440 nan 8.150 nan 0.000 0.679 52 S N -2.615 113.114 115.700 0.047 0.000 2.787 52 S HA 0.413 4.883 4.470 0.000 0.000 0.255 52 S C 0.253 174.799 174.600 -0.090 0.000 1.051 52 S CA 0.881 59.086 58.200 0.008 0.000 1.124 52 S CB 0.128 63.338 63.200 0.017 0.000 1.104 52 S HN 0.856 nan 8.310 nan 0.000 0.623 53 T N 3.548 117.956 114.554 -0.244 0.000 2.728 53 T HA 0.340 4.690 4.350 0.000 0.000 0.296 53 T C -0.154 174.358 174.700 -0.314 0.000 0.940 53 T CA -0.358 61.505 62.100 -0.394 0.000 1.013 53 T CB 0.794 69.153 68.868 -0.849 0.000 0.912 53 T HN 0.327 nan 8.240 nan 0.000 0.484 54 R N 2.528 122.958 120.500 -0.117 0.000 2.442 54 R HA 0.454 4.794 4.340 0.000 0.000 0.291 54 R C 0.355 176.687 176.300 0.053 0.000 1.069 54 R CA -0.409 55.686 56.100 -0.009 0.000 1.022 54 R CB 0.262 30.578 30.300 0.027 0.000 0.976 54 R HN 0.749 nan 8.270 nan 0.000 0.443 55 A N 3.364 126.255 122.820 0.119 0.000 2.366 55 A HA 0.096 4.416 4.320 0.000 0.000 0.249 55 A C 0.177 177.824 177.584 0.104 0.000 1.084 55 A CA -0.111 52.039 52.037 0.188 0.000 0.794 55 A CB 0.658 19.745 19.000 0.144 0.000 1.034 55 A HN 0.780 nan 8.150 nan 0.000 0.491 56 T N 0.146 114.758 114.554 0.098 0.000 2.902 56 T HA 0.413 4.763 4.350 0.000 0.000 0.301 56 T C 1.456 176.180 174.700 0.040 0.000 1.012 56 T CA 1.708 63.845 62.100 0.061 0.000 1.151 56 T CB -0.214 68.682 68.868 0.048 0.000 0.946 56 T HN 2.297 nan 8.240 nan 0.000 0.542 57 G N 4.210 113.032 108.800 0.037 0.000 2.199 57 G HA2 -0.185 3.775 3.960 0.000 0.000 0.254 57 G HA3 -0.185 3.775 3.960 0.000 0.000 0.254 57 G C 0.181 175.101 174.900 0.033 0.000 0.982 57 G CA -0.008 45.110 45.100 0.031 0.000 0.632 57 G HN 0.712 nan 8.290 nan 0.000 0.529 58 I N 2.093 122.683 120.570 0.034 0.000 2.371 58 I HA 0.314 4.485 4.170 0.000 0.000 0.290 58 I C -1.581 174.605 176.117 0.115 0.000 1.028 58 I CA -2.864 58.455 61.300 0.030 0.000 1.345 58 I CB 0.500 38.489 38.000 -0.018 0.000 1.407 58 I HN -0.129 nan 8.210 nan 0.000 0.501 59 P HA -0.017 nan 4.420 nan 0.000 0.266 59 P C 0.264 177.700 177.300 0.227 0.000 1.193 59 P CA 0.035 63.275 63.100 0.233 0.000 0.770 59 P CB 0.431 32.325 31.700 0.323 0.000 0.836 60 D N 1.702 122.167 120.400 0.108 0.000 2.378 60 D HA -0.150 4.490 4.640 0.000 0.000 0.227 60 D C 1.217 177.523 176.300 0.010 0.000 1.012 60 D CA 0.642 54.678 54.000 0.061 0.000 0.905 60 D CB -0.480 40.336 40.800 0.025 0.000 0.895 60 D HN 0.447 nan 8.370 nan 0.000 0.532 61 R N -0.517 119.956 120.500 -0.044 0.000 2.299 61 R HA 0.107 4.447 4.340 0.000 0.000 0.197 61 R C -0.299 175.785 176.300 -0.359 0.000 0.971 61 R CA -0.017 55.947 56.100 -0.227 0.000 1.030 61 R CB -0.417 29.682 30.300 -0.336 0.000 0.932 61 R HN 0.051 nan 8.270 nan 0.000 0.477 62 F N 1.302 121.220 119.950 -0.055 0.000 2.408 62 F HA 0.398 4.925 4.527 0.000 0.000 0.344 62 F C 0.078 175.825 175.800 -0.088 0.000 1.112 62 F CA -0.378 57.573 58.000 -0.082 0.000 1.096 62 F CB 1.958 40.933 39.000 -0.043 0.000 1.129 62 F HN -0.112 nan 8.300 nan 0.000 0.486 63 S N 1.026 116.740 115.700 0.024 0.000 2.540 63 S HA 0.792 5.262 4.470 0.000 0.000 0.275 63 S C -0.342 174.211 174.600 -0.079 0.000 1.123 63 S CA -0.974 57.212 58.200 -0.023 0.000 0.907 63 S CB 2.017 65.186 63.200 -0.051 0.000 1.081 63 S HN 0.874 nan 8.310 nan 0.000 0.476 64 G N 1.006 109.785 108.800 -0.034 0.000 2.482 64 G HA2 0.746 4.706 3.960 0.000 0.000 0.317 64 G HA3 0.746 4.706 3.960 0.000 0.000 0.317 64 G C -0.800 174.139 174.900 0.064 0.000 1.241 64 G CA -0.671 44.427 45.100 -0.003 0.000 0.967 64 G HN 0.940 nan 8.290 nan 0.000 0.482 65 S N -0.723 115.054 115.700 0.129 0.000 2.625 65 S HA 0.954 5.424 4.470 0.000 0.000 0.271 65 S C -0.170 174.533 174.600 0.171 0.000 1.161 65 S CA -0.070 58.198 58.200 0.112 0.000 0.820 65 S CB 1.726 64.943 63.200 0.029 0.000 1.137 65 S HN 2.614 nan 8.310 nan 0.000 0.470 66 G N -0.238 108.583 108.800 0.035 0.000 2.406 66 G HA2 0.444 4.404 3.960 0.000 0.000 0.680 66 G HA3 0.444 4.404 3.960 0.000 0.000 0.680 66 G C -0.701 173.980 174.900 -0.364 0.000 1.338 66 G CA -0.091 44.870 45.100 -0.230 0.000 0.941 66 G HN 1.914 nan 8.290 nan 0.000 0.633 67 S N -0.952 114.297 115.700 -0.751 0.000 2.567 67 S HA 0.858 5.328 4.470 0.000 0.000 0.270 67 S C 1.049 175.354 174.600 -0.491 0.000 1.152 67 S CA 1.294 59.233 58.200 -0.436 0.000 0.835 67 S CB 1.017 64.130 63.200 -0.145 0.000 1.115 67 S HN 3.019 nan 8.310 nan 0.000 0.459 68 G N 2.326 111.052 108.800 -0.123 0.000 2.687 68 G HA2 -0.333 3.627 3.960 0.000 0.000 0.303 68 G HA3 -0.333 3.627 3.960 0.000 0.000 0.303 68 G C 0.835 175.760 174.900 0.042 0.000 1.209 68 G CA 1.515 46.592 45.100 -0.038 0.000 0.968 68 G HN 2.042 nan 8.290 nan 0.000 0.549 69 T N -2.072 112.449 114.554 -0.054 0.000 3.084 69 T HA 0.496 4.846 4.350 0.000 0.000 0.270 69 T C -0.017 174.688 174.700 0.010 0.000 1.008 69 T CA 1.157 63.296 62.100 0.064 0.000 0.900 69 T CB 0.773 69.665 68.868 0.041 0.000 1.084 69 T HN 0.684 nan 8.240 nan 0.000 0.538 70 D N 0.310 120.526 120.400 -0.306 0.000 2.620 70 D HA 0.568 5.208 4.640 0.000 0.000 0.252 70 D C -1.458 174.506 176.300 -0.561 0.000 1.207 70 D CA -0.625 53.231 54.000 -0.239 0.000 0.884 70 D CB 0.908 41.615 40.800 -0.155 0.000 1.262 70 D HN 0.140 nan 8.370 nan 0.000 0.552 71 F N 1.104 121.130 119.950 0.127 0.000 2.588 71 F HA 0.641 5.168 4.527 0.000 0.000 0.314 71 F C 0.268 176.262 175.800 0.324 0.000 1.069 71 F CA -0.656 57.474 58.000 0.217 0.000 0.931 71 F CB 2.739 41.881 39.000 0.237 0.000 1.260 71 F HN 0.014 nan 8.300 nan 0.000 0.465 72 T N 2.793 117.618 114.554 0.451 0.000 2.916 72 T HA 0.536 4.886 4.350 0.000 0.000 0.298 72 T C -1.761 172.851 174.700 -0.146 0.000 1.031 72 T CA -0.483 61.730 62.100 0.188 0.000 0.993 72 T CB 1.885 70.778 68.868 0.043 0.000 1.045 72 T HN 0.460 nan 8.240 nan 0.000 0.454 73 L N 2.934 123.749 121.223 -0.680 0.000 2.296 73 L HA 0.753 5.093 4.340 0.000 0.000 0.286 73 L C -0.516 176.037 176.870 -0.528 0.000 1.023 73 L CA 0.211 54.440 54.840 -1.018 0.000 0.812 73 L CB 1.523 42.422 42.059 -1.933 0.000 1.223 73 L HN 0.638 nan 8.230 nan 0.000 0.421 74 T N 6.404 120.746 114.554 -0.354 0.000 2.807 74 T HA 0.587 4.937 4.350 0.000 0.000 0.279 74 T C -0.231 174.296 174.700 -0.288 0.000 0.993 74 T CA -0.130 61.809 62.100 -0.268 0.000 0.970 74 T CB 0.997 69.754 68.868 -0.184 0.000 0.950 74 T HN 0.437 nan 8.240 nan 0.000 0.441 75 I N 3.000 123.368 120.570 -0.337 0.000 2.371 75 I HA 0.293 4.463 4.170 0.000 0.000 0.282 75 I C 1.631 177.543 176.117 -0.341 0.000 1.031 75 I CA -0.689 60.326 61.300 -0.475 0.000 1.180 75 I CB 1.203 38.891 38.000 -0.521 0.000 1.336 75 I HN 0.861 nan 8.210 nan 0.000 0.467 76 G N 5.634 114.252 108.800 -0.304 0.000 2.529 76 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 76 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 76 G C 1.019 175.813 174.900 -0.177 0.000 1.177 76 G CA 0.622 45.598 45.100 -0.205 0.000 0.773 76 G HN 0.584 nan 8.290 nan 0.000 0.573 77 R N -0.302 120.080 120.500 -0.196 0.000 2.576 77 R HA 0.382 4.722 4.340 0.000 0.000 0.283 77 R C -0.567 175.636 176.300 -0.162 0.000 1.493 77 R CA -0.640 55.372 56.100 -0.148 0.000 1.170 77 R CB 0.121 30.354 30.300 -0.112 0.000 1.189 77 R HN 0.137 nan 8.270 nan 0.000 0.542 78 L N 3.489 124.619 121.223 -0.156 0.000 2.615 78 L HA -0.049 4.291 4.340 0.000 0.000 0.284 78 L C 0.470 177.287 176.870 -0.087 0.000 1.237 78 L CA 1.025 55.785 54.840 -0.133 0.000 0.905 78 L CB 0.228 42.228 42.059 -0.099 0.000 1.149 78 L HN 0.494 nan 8.230 nan 0.000 0.499 79 E N 5.223 125.386 120.200 -0.062 0.000 2.221 79 E HA 0.258 4.608 4.350 0.000 0.000 0.268 79 E C -1.649 174.948 176.600 -0.006 0.000 0.933 79 E CA -1.830 54.553 56.400 -0.029 0.000 0.809 79 E CB 1.585 31.281 29.700 -0.007 0.000 1.190 79 E HN 0.326 nan 8.360 nan 0.000 0.406 80 P HA -0.212 nan 4.420 nan 0.000 0.219 80 P C 0.862 178.169 177.300 0.011 0.000 1.146 80 P CA 1.374 64.464 63.100 -0.016 0.000 0.808 80 P CB 0.192 31.871 31.700 -0.036 0.000 0.779 81 E N -0.152 120.067 120.200 0.031 0.000 2.472 81 E HA -0.140 4.210 4.350 0.000 0.000 0.200 81 E C 0.651 177.315 176.600 0.107 0.000 1.046 81 E CA 0.576 57.010 56.400 0.055 0.000 0.871 81 E CB -0.740 28.997 29.700 0.061 0.000 0.806 81 E HN 0.187 nan 8.360 nan 0.000 0.533 82 D N 1.081 121.564 120.400 0.138 0.000 2.349 82 D HA 0.017 4.657 4.640 0.000 0.000 0.224 82 D C 0.499 176.950 176.300 0.252 0.000 1.029 82 D CA 0.058 54.213 54.000 0.259 0.000 0.879 82 D CB -0.071 40.870 40.800 0.234 0.000 0.906 82 D HN 0.201 nan 8.370 nan 0.000 0.528 83 L N 0.868 122.170 121.223 0.131 0.000 2.584 83 L HA 0.249 4.589 4.340 0.000 0.000 0.272 83 L C -0.012 176.901 176.870 0.072 0.000 1.195 83 L CA 0.437 55.336 54.840 0.098 0.000 0.920 83 L CB -0.084 41.992 42.059 0.028 0.000 1.173 83 L HN 0.062 nan 8.230 nan 0.000 0.489 84 A N 3.476 126.340 122.820 0.074 0.000 2.361 84 A HA 0.577 4.897 4.320 0.000 0.000 0.297 84 A C -1.651 175.873 177.584 -0.100 0.000 1.036 84 A CA -0.446 51.542 52.037 -0.082 0.000 0.589 84 A CB 0.342 19.171 19.000 -0.285 0.000 1.418 84 A HN 0.382 nan 8.150 nan 0.000 0.539 85 V N 0.657 120.442 119.914 -0.214 0.000 2.435 85 V HA 0.586 4.706 4.120 0.000 0.000 0.290 85 V C -1.297 174.566 176.094 -0.384 0.000 1.030 85 V CA -0.244 61.935 62.300 -0.201 0.000 0.881 85 V CB 1.117 32.819 31.823 -0.202 0.000 0.983 85 V HN 0.676 nan 8.190 nan 0.000 0.445 86 Y N 3.811 124.047 120.300 -0.107 0.000 2.352 86 Y HA 0.666 5.216 4.550 0.000 0.000 0.339 86 Y C -0.522 175.387 175.900 0.015 0.000 0.992 86 Y CA -0.670 57.483 58.100 0.088 0.000 1.100 86 Y CB 1.549 40.137 38.460 0.213 0.000 1.192 86 Y HN 0.520 nan 8.280 nan 0.000 0.458 87 Y N 1.543 122.133 120.300 0.484 0.000 2.446 87 Y HA 0.571 5.121 4.550 0.000 0.000 0.345 87 Y C 0.066 176.123 175.900 0.262 0.000 0.984 87 Y CA -1.396 56.928 58.100 0.374 0.000 1.058 87 Y CB 1.451 40.119 38.460 0.347 0.000 1.220 87 Y HN 0.747 nan 8.280 nan 0.000 0.455 88 c N 1.562 120.190 118.600 0.047 0.000 2.399 88 c HA 0.843 5.413 4.570 0.000 0.000 0.348 88 c C -0.688 173.297 174.090 -0.174 0.000 1.183 88 c CA -0.672 55.319 56.329 -0.563 0.000 2.023 88 c CB 1.487 43.270 42.510 -1.211 0.000 2.361 88 c HN 0.867 nan 8.230 nan 0.000 0.521 89 Q N 1.463 121.067 119.800 -0.327 0.000 2.295 89 Q HA 0.423 4.763 4.340 0.000 0.000 0.268 89 Q C -1.671 174.127 176.000 -0.337 0.000 1.010 89 Q CA -0.007 55.556 55.803 -0.400 0.000 0.856 89 Q CB 2.296 30.699 28.738 -0.559 0.000 1.349 89 Q HN 0.995 nan 8.270 nan 0.000 0.412 90 Q N 2.256 121.866 119.800 -0.316 0.000 2.245 90 Q HA 0.418 4.758 4.340 0.000 0.000 0.256 90 Q C -1.009 174.893 176.000 -0.162 0.000 0.942 90 Q CA -0.251 55.374 55.803 -0.296 0.000 0.896 90 Q CB 0.785 29.361 28.738 -0.270 0.000 1.272 90 Q HN 0.660 nan 8.270 nan 0.000 0.442 91 Y N -0.239 119.897 120.300 -0.274 0.000 2.738 91 Y HA 0.608 5.158 4.550 0.000 0.000 0.249 91 Y C 0.989 176.845 175.900 -0.073 0.000 1.153 91 Y CA -0.665 57.245 58.100 -0.317 0.000 1.165 91 Y CB 0.143 38.171 38.460 -0.719 0.000 1.235 91 Y HN 0.672 nan 8.280 nan 0.000 0.559 92 G N 0.193 108.858 108.800 -0.225 0.000 2.551 92 G HA2 0.109 4.069 3.960 0.000 0.000 0.216 92 G HA3 0.109 4.069 3.960 0.000 0.000 0.216 92 G C 0.280 175.189 174.900 0.015 0.000 1.137 92 G CA 1.188 46.206 45.100 -0.138 0.000 0.798 92 G HN 0.370 nan 8.290 nan 0.000 0.536 93 T N -0.988 113.607 114.554 0.068 0.000 2.916 93 T HA 0.535 4.885 4.350 0.000 0.000 0.305 93 T C -0.950 173.814 174.700 0.106 0.000 1.119 93 T CA -0.424 61.721 62.100 0.074 0.000 1.008 93 T CB 1.780 70.663 68.868 0.026 0.000 1.129 93 T HN -0.007 nan 8.240 nan 0.000 0.480 94 S N 3.699 119.411 115.700 0.019 0.000 2.525 94 S HA 0.682 5.152 4.470 0.000 0.000 0.278 94 S C -2.137 172.419 174.600 -0.074 0.000 1.234 94 S CA -1.222 56.908 58.200 -0.115 0.000 1.058 94 S CB 0.477 63.567 63.200 -0.184 0.000 0.983 94 S HN 0.726 nan 8.310 nan 0.000 0.495 95 P HA 0.218 nan 4.420 nan 0.000 0.275 95 P C -1.085 176.193 177.300 -0.037 0.000 1.228 95 P CA -0.399 62.613 63.100 -0.146 0.000 0.786 95 P CB 0.235 31.889 31.700 -0.077 0.000 0.927 96 Y N 0.645 120.937 120.300 -0.014 0.000 2.497 96 Y HA 0.302 4.852 4.550 0.000 0.000 0.334 96 Y C 1.552 177.409 175.900 -0.073 0.000 1.199 96 Y CA -0.111 57.953 58.100 -0.061 0.000 1.425 96 Y CB -0.130 38.284 38.460 -0.077 0.000 1.291 96 Y HN 0.360 nan 8.280 nan 0.000 0.562 97 T N -0.085 114.479 114.554 0.017 0.000 2.906 97 T HA 0.784 5.134 4.350 0.000 0.000 0.295 97 T C -1.061 173.553 174.700 -0.144 0.000 1.061 97 T CA -0.926 61.185 62.100 0.019 0.000 1.000 97 T CB 1.389 70.283 68.868 0.044 0.000 1.103 97 T HN 0.205 nan 8.240 nan 0.000 0.486 98 F N 0.229 120.192 119.950 0.023 0.000 2.538 98 F HA 0.723 5.250 4.527 0.000 0.000 0.325 98 F C 1.170 177.002 175.800 0.053 0.000 1.066 98 F CA -0.604 57.409 58.000 0.022 0.000 0.946 98 F CB 1.715 40.700 39.000 -0.026 0.000 1.199 98 F HN 1.012 nan 8.300 nan 0.000 0.473 99 G N 0.394 109.361 108.800 0.279 0.000 2.616 99 G HA2 0.266 4.226 3.960 0.000 0.000 0.268 99 G HA3 0.266 4.226 3.960 0.000 0.000 0.268 99 G C 0.355 175.450 174.900 0.325 0.000 1.213 99 G CA -0.446 44.785 45.100 0.219 0.000 0.926 99 G HN 0.644 nan 8.290 nan 0.000 0.523 100 Q N -0.030 119.914 119.800 0.241 0.000 2.482 100 Q HA 0.234 4.574 4.340 0.000 0.000 0.209 100 Q C 0.796 176.940 176.000 0.241 0.000 0.961 100 Q CA 0.877 56.830 55.803 0.249 0.000 0.945 100 Q CB -0.440 28.390 28.738 0.154 0.000 1.012 100 Q HN 1.800 nan 8.270 nan 0.000 0.515 101 G N 0.239 109.128 108.800 0.149 0.000 2.705 101 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 101 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 101 G C -0.963 173.901 174.900 -0.060 0.000 1.285 101 G CA -0.234 44.738 45.100 -0.213 0.000 0.800 101 G HN 0.218 nan 8.290 nan 0.000 0.611 102 T N 1.822 116.358 114.554 -0.031 0.000 2.809 102 T HA 0.522 4.872 4.350 0.000 0.000 0.284 102 T C 0.273 175.022 174.700 0.082 0.000 0.992 102 T CA -0.545 61.599 62.100 0.072 0.000 0.957 102 T CB 1.512 70.470 68.868 0.150 0.000 0.942 102 T HN 0.718 nan 8.240 nan 0.000 0.439 103 K N 3.445 123.884 120.400 0.065 0.000 2.258 103 K HA 0.474 4.794 4.320 0.000 0.000 0.284 103 K C -0.848 175.823 176.600 0.119 0.000 1.051 103 K CA -0.758 55.577 56.287 0.079 0.000 0.923 103 K CB 0.491 33.025 32.500 0.057 0.000 1.046 103 K HN 0.331 nan 8.250 nan 0.000 0.474 104 L N 4.729 126.052 121.223 0.168 0.000 2.276 104 L HA 0.317 4.657 4.340 0.000 0.000 0.286 104 L C -0.544 176.398 176.870 0.120 0.000 1.024 104 L CA 0.324 55.258 54.840 0.157 0.000 0.826 104 L CB 1.007 43.215 42.059 0.249 0.000 1.211 104 L HN 0.785 nan 8.230 nan 0.000 0.422 105 E N 3.796 124.054 120.200 0.095 0.000 3.032 105 E HA 0.582 4.932 4.350 0.000 0.000 0.229 105 E C -0.879 175.767 176.600 0.076 0.000 0.857 105 E CA -1.051 55.407 56.400 0.096 0.000 1.257 105 E CB 1.103 30.877 29.700 0.124 0.000 1.676 105 E HN 0.425 nan 8.360 nan 0.000 0.480 106 K N 0.191 120.583 120.400 -0.013 0.000 2.542 106 K HA 0.429 4.749 4.320 0.000 0.000 0.259 106 K C -1.057 175.370 176.600 -0.288 0.000 0.932 106 K CA -0.611 55.650 56.287 -0.045 0.000 0.820 106 K CB 2.668 35.199 32.500 0.052 0.000 1.345 106 K HN 0.487 nan 8.250 nan 0.000 0.432 107 R N -1.505 118.595 120.500 -0.666 0.000 2.781 107 R HA 0.440 4.780 4.340 0.000 0.000 0.268 107 R C -0.692 175.359 176.300 -0.417 0.000 1.047 107 R CA -0.994 54.775 56.100 -0.551 0.000 0.925 107 R CB 0.382 30.317 30.300 -0.608 0.000 1.246 107 R HN 0.600 nan 8.270 nan 0.000 0.456 108 T N -0.969 113.476 114.554 -0.182 0.000 2.802 108 T HA 0.281 4.631 4.350 0.000 0.000 0.305 108 T C 0.639 175.428 174.700 0.149 0.000 1.053 108 T CA -0.769 61.333 62.100 0.003 0.000 1.058 108 T CB 0.813 69.689 68.868 0.014 0.000 0.988 108 T HN 0.308 nan 8.240 nan 0.000 0.539 109 V N 1.448 121.501 119.914 0.232 0.000 2.740 109 V HA 0.483 4.603 4.120 0.000 0.000 0.303 109 V C 0.675 176.933 176.094 0.274 0.000 1.054 109 V CA 0.116 62.611 62.300 0.326 0.000 1.106 109 V CB 0.292 32.250 31.823 0.225 0.000 0.957 109 V HN 1.274 nan 8.190 nan 0.000 0.486 110 A N 4.165 127.198 122.820 0.354 0.000 2.402 110 A HA 0.806 5.126 4.320 0.000 0.000 0.291 110 A C -0.164 177.555 177.584 0.225 0.000 1.051 110 A CA -0.153 52.032 52.037 0.247 0.000 0.716 110 A CB 1.223 20.351 19.000 0.214 0.000 1.223 110 A HN 1.323 nan 8.150 nan 0.000 0.425 111 A N 4.229 127.135 122.820 0.144 0.000 2.407 111 A HA 0.716 5.036 4.320 0.000 0.000 0.248 111 A C -2.151 175.415 177.584 -0.030 0.000 1.082 111 A CA -1.101 50.960 52.037 0.040 0.000 0.785 111 A CB -0.248 18.787 19.000 0.058 0.000 1.020 111 A HN 0.604 nan 8.150 nan 0.000 0.489 112 P HA 0.270 nan 4.420 nan 0.000 0.279 112 P C -0.541 176.707 177.300 -0.086 0.000 1.252 112 P CA -0.313 62.746 63.100 -0.069 0.000 0.811 112 P CB 1.234 32.749 31.700 -0.307 0.000 1.035 113 S N 0.308 115.987 115.700 -0.036 0.000 2.508 113 S HA 0.398 4.868 4.470 0.000 0.000 0.284 113 S C -0.057 174.307 174.600 -0.393 0.000 1.192 113 S CA -0.541 57.531 58.200 -0.214 0.000 1.070 113 S CB 0.603 63.764 63.200 -0.065 0.000 1.004 113 S HN 0.198 nan 8.310 nan 0.000 0.493 114 V N 4.369 123.904 119.914 -0.632 0.000 2.495 114 V HA 0.637 4.757 4.120 0.000 0.000 0.298 114 V C -1.015 174.622 176.094 -0.762 0.000 1.031 114 V CA -0.619 61.382 62.300 -0.498 0.000 0.871 114 V CB 0.823 32.467 31.823 -0.299 0.000 0.988 114 V HN 0.770 nan 8.190 nan 0.000 0.432 115 F N 3.914 123.830 119.950 -0.056 0.000 2.576 115 F HA 0.710 5.237 4.527 0.000 0.000 0.313 115 F C -0.277 175.398 175.800 -0.208 0.000 1.078 115 F CA -0.709 57.194 58.000 -0.162 0.000 0.921 115 F CB 2.025 40.907 39.000 -0.197 0.000 1.232 115 F HN 0.324 nan 8.300 nan 0.000 0.459 116 I N 1.731 122.210 120.570 -0.151 0.000 2.689 116 I HA 0.602 4.772 4.170 0.000 0.000 0.299 116 I C -1.792 174.111 176.117 -0.357 0.000 1.059 116 I CA -0.804 60.467 61.300 -0.048 0.000 1.055 116 I CB 1.822 39.938 38.000 0.194 0.000 1.243 116 I HN 0.476 nan 8.210 nan 0.000 0.425 117 F N 6.653 126.720 119.950 0.194 0.000 2.539 117 F HA 0.526 5.053 4.527 0.000 0.000 0.328 117 F C -2.354 173.412 175.800 -0.057 0.000 1.148 117 F CA -2.011 56.011 58.000 0.035 0.000 0.940 117 F CB 1.326 40.352 39.000 0.042 0.000 1.194 117 F HN 0.210 nan 8.300 nan 0.000 0.438 118 P HA 0.186 nan 4.420 nan 0.000 0.274 118 P C -2.452 174.749 177.300 -0.164 0.000 1.256 118 P CA -1.060 61.780 63.100 -0.433 0.000 0.795 118 P CB 0.082 31.242 31.700 -0.899 0.000 1.038 119 P HA 0.033 nan 4.420 nan 0.000 0.272 119 P C -0.437 176.759 177.300 -0.174 0.000 1.223 119 P CA -0.002 62.955 63.100 -0.239 0.000 0.784 119 P CB 0.369 31.794 31.700 -0.458 0.000 0.923 120 S N 0.517 116.140 115.700 -0.128 0.000 2.592 120 S HA 0.112 4.582 4.470 0.000 0.000 0.271 120 S C 0.842 175.391 174.600 -0.084 0.000 1.326 120 S CA -0.419 57.728 58.200 -0.088 0.000 1.024 120 S CB 0.398 63.556 63.200 -0.071 0.000 0.921 120 S HN 0.331 nan 8.310 nan 0.000 0.527 121 D N 1.113 121.482 120.400 -0.051 0.000 2.144 121 D HA -0.141 4.499 4.640 0.000 0.000 0.199 121 D C 1.769 178.047 176.300 -0.037 0.000 0.984 121 D CA 1.637 55.617 54.000 -0.033 0.000 0.834 121 D CB -0.371 40.422 40.800 -0.011 0.000 0.955 121 D HN 0.926 nan 8.370 nan 0.000 0.465 122 E N 0.758 120.934 120.200 -0.039 0.000 2.070 122 E HA -0.278 4.072 4.350 0.000 0.000 0.197 122 E C 2.037 178.610 176.600 -0.045 0.000 1.004 122 E CA 1.365 57.743 56.400 -0.036 0.000 0.805 122 E CB -0.050 29.628 29.700 -0.036 0.000 0.744 122 E HN 0.262 nan 8.360 nan 0.000 0.451 123 Q N 0.240 120.002 119.800 -0.063 0.000 2.079 123 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 123 Q C 2.477 178.431 176.000 -0.077 0.000 0.974 123 Q CA 1.235 56.994 55.803 -0.073 0.000 0.840 123 Q CB -0.088 28.592 28.738 -0.095 0.000 0.898 123 Q HN 0.432 nan 8.270 nan 0.000 0.430 124 L N 0.942 122.110 121.223 -0.092 0.000 2.043 124 L HA -0.255 4.085 4.340 0.000 0.000 0.212 124 L C 2.747 179.597 176.870 -0.032 0.000 1.075 124 L CA 1.694 56.486 54.840 -0.079 0.000 0.752 124 L CB -0.498 41.521 42.059 -0.067 0.000 0.891 124 L HN 0.306 nan 8.230 nan 0.000 0.432 125 K N -0.305 120.081 120.400 -0.024 0.000 2.089 125 K HA -0.230 4.090 4.320 0.000 0.000 0.210 125 K C 1.899 178.492 176.600 -0.012 0.000 1.048 125 K CA 1.968 58.248 56.287 -0.011 0.000 0.926 125 K CB -0.062 32.431 32.500 -0.013 0.000 0.714 125 K HN 0.167 nan 8.250 nan 0.000 0.448 126 S N -1.187 114.500 115.700 -0.021 0.000 2.607 126 S HA 0.093 4.563 4.470 0.000 0.000 0.224 126 S C 0.906 175.496 174.600 -0.017 0.000 0.969 126 S CA 0.703 58.892 58.200 -0.019 0.000 0.927 126 S CB 0.544 63.730 63.200 -0.024 0.000 0.772 126 S HN 0.697 nan 8.310 nan 0.000 0.533 127 G N 0.444 109.234 108.800 -0.016 0.000 2.184 127 G HA2 -0.176 3.784 3.960 0.000 0.000 0.206 127 G HA3 -0.176 3.784 3.960 0.000 0.000 0.206 127 G C 0.114 175.004 174.900 -0.016 0.000 0.995 127 G CA 0.026 45.121 45.100 -0.008 0.000 0.651 127 G HN 0.458 nan 8.290 nan 0.000 0.511 128 T N 0.279 114.808 114.554 -0.042 0.000 2.893 128 T HA 0.765 5.116 4.350 0.000 0.000 0.293 128 T C -0.359 174.266 174.700 -0.126 0.000 1.027 128 T CA 0.363 62.425 62.100 -0.063 0.000 0.988 128 T CB 2.020 70.854 68.868 -0.057 0.000 1.043 128 T HN 1.464 nan 8.240 nan 0.000 0.461 129 A N 1.925 124.643 122.820 -0.170 0.000 2.311 129 A HA 0.714 5.034 4.320 0.000 0.000 0.306 129 A C -0.198 177.229 177.584 -0.262 0.000 1.189 129 A CA -0.666 51.173 52.037 -0.331 0.000 0.791 129 A CB 0.883 19.501 19.000 -0.636 0.000 1.172 129 A HN 0.637 nan 8.150 nan 0.000 0.481 130 S N 1.446 117.010 115.700 -0.227 0.000 2.438 130 S HA 0.491 4.961 4.470 0.000 0.000 0.316 130 S C -0.177 174.333 174.600 -0.151 0.000 1.084 130 S CA -0.429 57.673 58.200 -0.164 0.000 1.107 130 S CB 1.035 64.172 63.200 -0.105 0.000 0.981 130 S HN 0.584 nan 8.310 nan 0.000 0.466 131 V N 4.377 124.192 119.914 -0.165 0.000 2.394 131 V HA 0.471 4.591 4.120 0.000 0.000 0.282 131 V C -0.089 176.080 176.094 0.125 0.000 1.031 131 V CA -0.688 61.595 62.300 -0.028 0.000 0.881 131 V CB 1.316 33.083 31.823 -0.094 0.000 0.982 131 V HN 0.604 nan 8.190 nan 0.000 0.451 132 V N 3.942 124.081 119.914 0.374 0.000 2.459 132 V HA 0.420 4.540 4.120 0.000 0.000 0.295 132 V C -0.144 176.360 176.094 0.684 0.000 1.029 132 V CA -0.472 62.128 62.300 0.501 0.000 0.874 132 V CB 1.811 33.829 31.823 0.325 0.000 0.985 132 V HN 1.025 nan 8.190 nan 0.000 0.438 133 c N 6.924 125.897 118.600 0.621 0.000 2.345 133 c HA 0.790 5.360 4.570 0.000 0.000 0.323 133 c C -0.585 173.691 174.090 0.310 0.000 1.276 133 c CA -0.607 55.926 56.329 0.340 0.000 1.543 133 c CB 0.405 42.887 42.510 -0.047 0.000 2.211 133 c HN 0.841 nan 8.230 nan 0.000 0.493 134 L N 6.930 128.359 121.223 0.343 0.000 2.313 134 L HA 0.760 5.100 4.340 0.000 0.000 0.283 134 L C -1.246 175.801 176.870 0.295 0.000 1.013 134 L CA -0.128 54.935 54.840 0.371 0.000 0.816 134 L CB 1.299 43.682 42.059 0.540 0.000 1.236 134 L HN 0.587 nan 8.230 nan 0.000 0.419 135 L N 5.288 126.651 121.223 0.233 0.000 2.294 135 L HA 0.515 4.855 4.340 0.000 0.000 0.283 135 L C -0.364 176.729 176.870 0.373 0.000 1.015 135 L CA -0.051 54.880 54.840 0.152 0.000 0.831 135 L CB 0.992 43.000 42.059 -0.085 0.000 1.217 135 L HN 0.613 nan 8.230 nan 0.000 0.420 136 N N 3.135 122.055 118.700 0.367 0.000 2.400 136 N HA 0.360 5.100 4.740 0.000 0.000 0.288 136 N C -0.642 175.067 175.510 0.331 0.000 1.024 136 N CA -0.273 53.002 53.050 0.376 0.000 0.894 136 N CB 0.791 39.536 38.487 0.430 0.000 1.173 136 N HN 0.398 nan 8.380 nan 0.000 0.487 137 N N 1.790 120.635 118.700 0.240 0.000 2.671 137 N HA -0.225 4.515 4.740 0.000 0.000 0.261 137 N C -1.259 174.362 175.510 0.186 0.000 1.053 137 N CA 0.868 54.000 53.050 0.136 0.000 0.732 137 N CB -1.618 36.939 38.487 0.117 0.000 0.887 137 N HN 0.449 nan 8.380 nan 0.000 0.546 138 F N -2.198 117.796 119.950 0.074 0.000 2.556 138 F HA 0.688 5.215 4.527 0.000 0.000 0.327 138 F C 1.101 177.042 175.800 0.235 0.000 1.059 138 F CA -1.338 56.664 58.000 0.003 0.000 0.953 138 F CB 0.584 39.382 39.000 -0.338 0.000 1.227 138 F HN -0.037 nan 8.300 nan 0.000 0.478 139 Y N 1.362 121.836 120.300 0.291 0.000 2.296 139 Y HA 0.468 5.018 4.550 0.000 0.000 0.271 139 Y C -2.147 174.014 175.900 0.435 0.000 1.102 139 Y CA -0.525 57.752 58.100 0.294 0.000 1.147 139 Y CB -1.087 37.498 38.460 0.208 0.000 1.070 139 Y HN 0.349 nan 8.280 nan 0.000 0.495 140 P HA -0.046 nan 4.420 nan 0.000 0.257 140 P C 0.300 177.539 177.300 -0.102 0.000 1.162 140 P CA 0.862 63.677 63.100 -0.475 0.000 0.762 140 P CB 0.218 31.811 31.700 -0.179 0.000 0.753 141 R N 2.692 122.934 120.500 -0.430 0.000 2.127 141 R HA -0.160 4.180 4.340 0.000 0.000 0.238 141 R C 0.044 176.314 176.300 -0.050 0.000 1.134 141 R CA 1.140 56.880 56.100 -0.600 0.000 0.975 141 R CB -0.040 29.690 30.300 -0.951 0.000 0.865 141 R HN 0.480 nan 8.270 nan 0.000 0.447 142 E N 0.355 120.521 120.200 -0.056 0.000 2.415 142 E HA 0.226 4.576 4.350 0.000 0.000 0.260 142 E C -0.920 175.710 176.600 0.050 0.000 1.016 142 E CA 0.549 56.935 56.400 -0.023 0.000 0.924 142 E CB 1.361 31.011 29.700 -0.084 0.000 0.961 142 E HN 0.390 nan 8.360 nan 0.000 0.459 143 A N 3.415 126.246 122.820 0.019 0.000 2.594 143 A HA 0.628 4.948 4.320 0.000 0.000 0.295 143 A C -1.167 176.375 177.584 -0.071 0.000 1.071 143 A CA -0.905 51.105 52.037 -0.044 0.000 0.685 143 A CB 1.544 20.397 19.000 -0.245 0.000 1.285 143 A HN 0.413 nan 8.150 nan 0.000 0.405 144 K N 1.435 121.780 120.400 -0.092 0.000 2.376 144 K HA 0.674 4.994 4.320 0.000 0.000 0.257 144 K C -1.778 174.753 176.600 -0.114 0.000 0.939 144 K CA -0.417 55.822 56.287 -0.080 0.000 0.809 144 K CB 1.804 34.264 32.500 -0.067 0.000 1.121 144 K HN 0.478 nan 8.250 nan 0.000 0.425 145 V N 3.942 123.793 119.914 -0.104 0.000 2.409 145 V HA 0.271 4.391 4.120 0.000 0.000 0.291 145 V C -0.833 175.174 176.094 -0.146 0.000 1.020 145 V CA -0.710 61.486 62.300 -0.173 0.000 0.848 145 V CB 1.396 33.114 31.823 -0.175 0.000 0.990 145 V HN 0.776 nan 8.190 nan 0.000 0.430 146 Q N 3.973 123.656 119.800 -0.196 0.000 2.325 146 Q HA 0.453 4.793 4.340 0.000 0.000 0.270 146 Q C -1.626 174.291 176.000 -0.140 0.000 1.020 146 Q CA -0.270 55.475 55.803 -0.096 0.000 0.785 146 Q CB 1.319 30.020 28.738 -0.062 0.000 1.259 146 Q HN 0.638 nan 8.270 nan 0.000 0.452 147 W N 3.455 124.754 121.300 -0.002 0.000 2.376 147 W HA 0.537 5.197 4.660 0.000 0.000 0.322 147 W C -0.105 176.393 176.519 -0.036 0.000 1.160 147 W CA -0.375 56.971 57.345 0.002 0.000 1.218 147 W CB 1.273 30.753 29.460 0.035 0.000 1.205 147 W HN 0.381 nan 8.180 nan 0.000 0.559 148 K N 1.970 122.499 120.400 0.215 0.000 2.482 148 K HA 0.599 4.919 4.320 0.000 0.000 0.251 148 K C -1.544 175.018 176.600 -0.063 0.000 0.936 148 K CA -1.010 55.300 56.287 0.037 0.000 0.791 148 K CB 2.486 34.970 32.500 -0.027 0.000 1.213 148 K HN 0.116 nan 8.250 nan 0.000 0.428 149 V N 2.881 122.671 119.914 -0.207 0.000 2.407 149 V HA 0.143 4.263 4.120 0.000 0.000 0.291 149 V C -0.412 175.429 176.094 -0.422 0.000 1.018 149 V CA -0.669 61.340 62.300 -0.486 0.000 0.842 149 V CB 1.321 32.788 31.823 -0.592 0.000 0.996 149 V HN 0.878 nan 8.190 nan 0.000 0.426 150 D N 4.080 124.259 120.400 -0.369 0.000 2.708 150 D HA -0.209 4.431 4.640 0.000 0.000 0.236 150 D C 0.955 177.166 176.300 -0.148 0.000 1.146 150 D CA 1.352 55.230 54.000 -0.204 0.000 0.662 150 D CB -0.877 39.855 40.800 -0.113 0.000 1.059 150 D HN 0.907 nan 8.370 nan 0.000 0.428 151 N N -2.350 116.264 118.700 -0.143 0.000 2.863 151 N HA -0.244 4.496 4.740 0.000 0.000 0.245 151 N C -0.296 175.162 175.510 -0.086 0.000 1.001 151 N CA 1.369 54.361 53.050 -0.097 0.000 0.901 151 N CB -0.796 37.648 38.487 -0.071 0.000 1.124 151 N HN 0.598 nan 8.380 nan 0.000 0.582 152 A N 0.236 122.987 122.820 -0.115 0.000 2.274 152 A HA 0.589 4.909 4.320 0.000 0.000 0.309 152 A C 0.019 177.562 177.584 -0.068 0.000 1.226 152 A CA -0.455 51.527 52.037 -0.092 0.000 0.853 152 A CB 0.462 19.390 19.000 -0.121 0.000 1.146 152 A HN 0.189 nan 8.150 nan 0.000 0.518 153 L N 2.762 123.964 121.223 -0.035 0.000 2.455 153 L HA 0.130 4.470 4.340 0.000 0.000 0.272 153 L C 0.664 177.540 176.870 0.009 0.000 1.174 153 L CA 0.828 55.666 54.840 -0.003 0.000 0.869 153 L CB 0.173 42.231 42.059 -0.001 0.000 1.130 153 L HN 0.613 nan 8.230 nan 0.000 0.474 154 Q N 2.183 122.015 119.800 0.054 0.000 2.214 154 Q HA 0.721 5.061 4.340 0.000 0.000 0.251 154 Q C -0.383 175.660 176.000 0.072 0.000 0.936 154 Q CA -0.431 55.407 55.803 0.058 0.000 0.894 154 Q CB 2.029 30.822 28.738 0.093 0.000 1.252 154 Q HN 0.707 nan 8.270 nan 0.000 0.448 155 S N -2.032 113.696 115.700 0.047 0.000 2.535 155 S HA 0.619 5.089 4.470 0.000 0.000 0.272 155 S C 0.396 175.016 174.600 0.034 0.000 1.149 155 S CA -0.072 58.157 58.200 0.048 0.000 0.888 155 S CB 1.589 64.809 63.200 0.034 0.000 1.110 155 S HN 0.963 nan 8.310 nan 0.000 0.463 156 G N 2.436 111.258 108.800 0.037 0.000 2.184 156 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 156 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 156 G C 0.184 175.094 174.900 0.016 0.000 0.975 156 G CA 0.532 45.648 45.100 0.026 0.000 0.642 156 G HN 1.580 nan 8.290 nan 0.000 0.536 157 N N -0.056 118.649 118.700 0.009 0.000 2.291 157 N HA 0.370 5.110 4.740 0.000 0.000 0.244 157 N C 0.198 175.677 175.510 -0.052 0.000 1.216 157 N CA 0.621 53.659 53.050 -0.020 0.000 0.879 157 N CB 0.249 38.718 38.487 -0.030 0.000 1.167 157 N HN 0.919 nan 8.380 nan 0.000 0.515 158 S N -1.052 114.644 115.700 -0.006 0.000 2.599 158 S HA 0.631 5.101 4.470 0.000 0.000 0.287 158 S C -0.933 173.706 174.600 0.064 0.000 1.105 158 S CA -0.712 57.493 58.200 0.008 0.000 0.899 158 S CB 2.579 65.843 63.200 0.107 0.000 1.100 158 S HN 0.115 nan 8.310 nan 0.000 0.482 159 Q N 0.438 120.289 119.800 0.086 0.000 2.345 159 Q HA 0.436 4.776 4.340 0.000 0.000 0.275 159 Q C -1.491 174.583 176.000 0.122 0.000 1.063 159 Q CA -0.558 55.297 55.803 0.086 0.000 0.819 159 Q CB 2.720 31.489 28.738 0.053 0.000 1.356 159 Q HN 0.911 nan 8.270 nan 0.000 0.418 160 E N 0.130 120.399 120.200 0.115 0.000 2.336 160 E HA 0.765 5.115 4.350 0.000 0.000 0.267 160 E C -1.237 175.425 176.600 0.102 0.000 0.906 160 E CA -0.843 55.634 56.400 0.128 0.000 0.781 160 E CB 2.407 32.189 29.700 0.137 0.000 1.261 160 E HN 0.283 nan 8.360 nan 0.000 0.436 161 S N 0.792 116.559 115.700 0.112 0.000 2.540 161 S HA 0.528 4.998 4.470 0.000 0.000 0.275 161 S C -1.460 173.211 174.600 0.119 0.000 1.123 161 S CA -0.617 57.642 58.200 0.098 0.000 0.907 161 S CB 1.622 64.871 63.200 0.081 0.000 1.081 161 S HN 0.421 nan 8.310 nan 0.000 0.476 162 V N 3.596 123.577 119.914 0.112 0.000 2.604 162 V HA 0.565 4.685 4.120 0.000 0.000 0.305 162 V C 0.629 176.802 176.094 0.131 0.000 1.043 162 V CA -0.794 61.589 62.300 0.138 0.000 0.888 162 V CB 1.782 33.677 31.823 0.120 0.000 0.995 162 V HN 1.037 nan 8.190 nan 0.000 0.429 163 T N 0.526 115.163 114.554 0.138 0.000 2.766 163 T HA 0.435 4.785 4.350 0.000 0.000 0.295 163 T C -0.009 174.775 174.700 0.141 0.000 1.024 163 T CA -0.336 61.827 62.100 0.105 0.000 1.018 163 T CB 1.328 70.236 68.868 0.066 0.000 1.002 163 T HN 0.707 nan 8.240 nan 0.000 0.532 164 E N 0.030 120.275 120.200 0.074 0.000 2.342 164 E HA 0.167 4.517 4.350 0.000 0.000 0.257 164 E C -0.101 176.444 176.600 -0.092 0.000 1.150 164 E CA -0.374 56.059 56.400 0.055 0.000 0.926 164 E CB 0.417 30.134 29.700 0.028 0.000 1.074 164 E HN 0.629 nan 8.360 nan 0.000 0.449 165 Q N 1.187 120.835 119.800 -0.253 0.000 2.349 165 Q HA -0.019 4.321 4.340 0.000 0.000 0.287 165 Q C -0.664 175.201 176.000 -0.225 0.000 1.044 165 Q CA 0.579 56.104 55.803 -0.463 0.000 0.918 165 Q CB 0.318 28.802 28.738 -0.424 0.000 1.242 165 Q HN 0.509 nan 8.270 nan 0.000 0.405 166 D N 0.141 120.415 120.400 -0.211 0.000 2.424 166 D HA -0.014 4.626 4.640 0.000 0.000 0.244 166 D C 0.218 176.467 176.300 -0.085 0.000 1.134 166 D CA 0.268 54.201 54.000 -0.111 0.000 0.881 166 D CB 0.810 41.556 40.800 -0.090 0.000 1.191 166 D HN 0.358 nan 8.370 nan 0.000 0.445 167 S N 2.578 118.249 115.700 -0.049 0.000 2.507 167 S HA -0.094 4.376 4.470 0.000 0.000 0.235 167 S C 1.623 176.208 174.600 -0.024 0.000 0.988 167 S CA 0.498 58.681 58.200 -0.028 0.000 0.944 167 S CB -0.047 63.148 63.200 -0.009 0.000 0.762 167 S HN 0.540 nan 8.310 nan 0.000 0.526 168 R N 1.332 121.814 120.500 -0.031 0.000 2.121 168 R HA 0.018 4.358 4.340 0.000 0.000 0.206 168 R C 0.672 176.950 176.300 -0.037 0.000 1.094 168 R CA 1.414 57.499 56.100 -0.025 0.000 1.055 168 R CB 0.147 30.438 30.300 -0.015 0.000 0.964 168 R HN 0.388 nan 8.270 nan 0.000 0.473 169 D N -1.463 118.908 120.400 -0.048 0.000 2.469 169 D HA 0.159 4.799 4.640 0.000 0.000 0.215 169 D C -0.216 176.028 176.300 -0.093 0.000 1.154 169 D CA 0.098 54.064 54.000 -0.057 0.000 0.832 169 D CB 0.908 41.688 40.800 -0.032 0.000 1.008 169 D HN 0.073 nan 8.370 nan 0.000 0.506 170 S N -0.885 114.745 115.700 -0.117 0.000 3.380 170 S HA -0.218 4.252 4.470 0.000 0.000 0.300 170 S C 0.708 175.185 174.600 -0.204 0.000 1.255 170 S CA 1.186 59.283 58.200 -0.171 0.000 0.963 170 S CB -2.723 60.368 63.200 -0.181 0.000 1.106 170 S HN 0.832 nan 8.310 nan 0.000 0.629 171 T N -1.170 113.286 114.554 -0.163 0.000 2.862 171 T HA 0.707 5.057 4.350 0.000 0.000 0.276 171 T C -0.118 174.369 174.700 -0.354 0.000 0.974 171 T CA -0.534 61.487 62.100 -0.133 0.000 0.966 171 T CB 0.805 69.654 68.868 -0.032 0.000 1.072 171 T HN 0.192 nan 8.240 nan 0.000 0.538 172 Y N -0.917 119.154 120.300 -0.381 0.000 2.621 172 Y HA 0.674 5.224 4.550 0.000 0.000 0.334 172 Y C 0.547 176.101 175.900 -0.577 0.000 1.074 172 Y CA -0.971 56.827 58.100 -0.504 0.000 1.149 172 Y CB 2.389 40.414 38.460 -0.724 0.000 1.302 172 Y HN 0.743 nan 8.280 nan 0.000 0.501 173 S N 1.288 116.956 115.700 -0.054 0.000 2.569 173 S HA 0.707 5.178 4.470 0.000 0.000 0.280 173 S C -1.803 172.975 174.600 0.298 0.000 1.111 173 S CA -0.764 57.543 58.200 0.179 0.000 0.887 173 S CB 1.815 65.108 63.200 0.154 0.000 1.095 173 S HN 0.564 nan 8.310 nan 0.000 0.476 174 L N 1.583 123.069 121.223 0.438 0.000 2.431 174 L HA 0.883 5.223 4.340 0.000 0.000 0.266 174 L C -0.525 176.492 176.870 0.244 0.000 0.978 174 L CA -0.316 54.721 54.840 0.328 0.000 0.822 174 L CB 1.725 44.014 42.059 0.383 0.000 1.310 174 L HN 0.809 nan 8.230 nan 0.000 0.409 175 G N 1.559 110.478 108.800 0.198 0.000 2.557 175 G HA2 0.489 4.450 3.960 0.000 0.000 0.310 175 G HA3 0.489 4.450 3.960 0.000 0.000 0.310 175 G C -1.405 173.618 174.900 0.205 0.000 1.328 175 G CA -0.339 44.880 45.100 0.198 0.000 0.945 175 G HN 0.486 nan 8.290 nan 0.000 0.494 176 S N 1.275 117.135 115.700 0.266 0.000 2.449 176 S HA 0.730 5.200 4.470 0.000 0.000 0.310 176 S C -0.093 174.788 174.600 0.468 0.000 1.096 176 S CA -0.459 57.952 58.200 0.352 0.000 1.095 176 S CB 1.126 64.559 63.200 0.388 0.000 1.007 176 S HN 0.475 nan 8.310 nan 0.000 0.474 177 T N 5.414 120.148 114.554 0.301 0.000 2.786 177 T HA 0.407 4.757 4.350 0.000 0.000 0.283 177 T C -0.785 173.857 174.700 -0.097 0.000 0.992 177 T CA -0.418 61.763 62.100 0.135 0.000 0.954 177 T CB 0.966 69.871 68.868 0.061 0.000 0.934 177 T HN 0.549 nan 8.240 nan 0.000 0.440 178 L N 4.132 125.060 121.223 -0.491 0.000 2.276 178 L HA 0.583 4.923 4.340 0.000 0.000 0.286 178 L C -0.233 176.417 176.870 -0.367 0.000 1.061 178 L CA 0.320 54.717 54.840 -0.738 0.000 0.807 178 L CB 0.913 42.045 42.059 -1.546 0.000 1.177 178 L HN 0.563 nan 8.230 nan 0.000 0.429 179 T N 6.227 120.650 114.554 -0.218 0.000 2.786 179 T HA 0.685 5.035 4.350 0.000 0.000 0.283 179 T C -0.760 173.893 174.700 -0.078 0.000 0.992 179 T CA -0.314 61.707 62.100 -0.131 0.000 0.954 179 T CB 1.078 69.894 68.868 -0.085 0.000 0.934 179 T HN 0.313 nan 8.240 nan 0.000 0.440 180 L N 2.454 123.647 121.223 -0.051 0.000 2.327 180 L HA 0.650 4.990 4.340 0.000 0.000 0.258 180 L C 0.528 177.412 176.870 0.024 0.000 1.024 180 L CA -0.661 54.194 54.840 0.025 0.000 0.825 180 L CB 2.182 44.320 42.059 0.131 0.000 1.386 180 L HN 0.770 nan 8.230 nan 0.000 0.417 181 S N 0.021 115.755 115.700 0.056 0.000 2.603 181 S HA 0.222 4.692 4.470 0.000 0.000 0.268 181 S C 1.008 175.659 174.600 0.085 0.000 1.317 181 S CA -0.247 57.981 58.200 0.047 0.000 1.012 181 S CB 0.738 63.967 63.200 0.049 0.000 0.926 181 S HN 0.671 nan 8.310 nan 0.000 0.539 182 K N 0.959 121.396 120.400 0.063 0.000 2.063 182 K HA -0.155 4.165 4.320 0.000 0.000 0.208 182 K C 2.156 178.843 176.600 0.145 0.000 1.048 182 K CA 1.381 57.728 56.287 0.099 0.000 0.928 182 K CB -0.879 31.654 32.500 0.055 0.000 0.713 182 K HN 0.764 nan 8.250 nan 0.000 0.442 183 A N 1.644 124.523 122.820 0.097 0.000 1.858 183 A HA -0.207 4.113 4.320 0.000 0.000 0.216 183 A C 1.761 179.404 177.584 0.098 0.000 1.190 183 A CA 2.072 54.156 52.037 0.079 0.000 0.617 183 A CB -0.708 18.322 19.000 0.050 0.000 0.827 183 A HN 0.416 nan 8.150 nan 0.000 0.443 184 D N -1.793 118.688 120.400 0.134 0.000 2.117 184 D HA -0.152 4.488 4.640 0.000 0.000 0.197 184 D C 1.707 178.185 176.300 0.296 0.000 0.987 184 D CA 1.558 55.672 54.000 0.189 0.000 0.829 184 D CB -0.496 40.424 40.800 0.199 0.000 0.961 184 D HN 0.575 nan 8.370 nan 0.000 0.460 185 Y N 1.899 122.306 120.300 0.180 0.000 2.128 185 Y HA -0.183 4.367 4.550 0.000 0.000 0.284 185 Y C 1.823 177.860 175.900 0.228 0.000 1.154 185 Y CA 1.692 59.931 58.100 0.231 0.000 1.149 185 Y CB -0.096 38.404 38.460 0.066 0.000 0.976 185 Y HN 0.005 nan 8.280 nan 0.000 0.505 186 E N 0.104 120.365 120.200 0.101 0.000 2.482 186 E HA -0.123 4.227 4.350 0.000 0.000 0.196 186 E C 1.496 178.055 176.600 -0.068 0.000 1.047 186 E CA 0.877 57.267 56.400 -0.016 0.000 0.869 186 E CB -0.085 29.654 29.700 0.066 0.000 0.836 186 E HN 0.653 nan 8.360 nan 0.000 0.520 187 K N 0.006 120.340 120.400 -0.110 0.000 2.404 187 K HA 0.090 4.410 4.320 0.000 0.000 0.194 187 K C 0.444 176.735 176.600 -0.515 0.000 1.023 187 K CA 0.259 56.374 56.287 -0.286 0.000 1.094 187 K CB 0.329 32.625 32.500 -0.340 0.000 0.841 187 K HN 0.012 nan 8.250 nan 0.000 0.523 188 H N 0.394 119.440 119.070 -0.040 0.000 2.834 188 H HA 0.259 4.815 4.556 0.000 0.000 0.369 188 H C -0.167 175.113 175.328 -0.081 0.000 1.174 188 H CA -0.773 55.213 56.048 -0.103 0.000 1.165 188 H CB 2.485 32.124 29.762 -0.205 0.000 1.820 188 H HN -0.065 nan 8.280 nan 0.000 0.558 189 K N 0.720 121.118 120.400 -0.002 0.000 2.312 189 K HA 0.180 4.500 4.320 0.000 0.000 0.206 189 K C -0.271 176.311 176.600 -0.030 0.000 1.121 189 K CA 0.336 56.629 56.287 0.010 0.000 0.923 189 K CB 0.706 33.204 32.500 -0.003 0.000 1.162 189 K HN 0.197 nan 8.250 nan 0.000 0.478 190 V N 2.987 122.785 119.914 -0.193 0.000 2.406 190 V HA 0.237 4.357 4.120 0.000 0.000 0.272 190 V C -1.134 174.671 176.094 -0.483 0.000 1.043 190 V CA -0.515 61.644 62.300 -0.235 0.000 0.915 190 V CB 0.472 32.200 31.823 -0.158 0.000 0.988 190 V HN 0.138 nan 8.190 nan 0.000 0.466 191 Y N 3.172 123.209 120.300 -0.438 0.000 2.328 191 Y HA 0.731 5.281 4.550 0.000 0.000 0.337 191 Y C 0.362 176.120 175.900 -0.236 0.000 0.966 191 Y CA -0.408 57.471 58.100 -0.367 0.000 1.136 191 Y CB 1.906 39.986 38.460 -0.635 0.000 1.170 191 Y HN 0.727 nan 8.280 nan 0.000 0.470 192 A N 1.991 124.852 122.820 0.069 0.000 2.435 192 A HA 0.682 5.002 4.320 0.000 0.000 0.304 192 A C -1.470 176.086 177.584 -0.047 0.000 1.064 192 A CA -0.730 51.316 52.037 0.016 0.000 0.727 192 A CB 1.160 20.126 19.000 -0.056 0.000 1.284 192 A HN 0.825 nan 8.150 nan 0.000 0.415 193 c N 1.931 120.375 118.600 -0.261 0.000 2.293 193 c HA 0.692 5.262 4.570 0.000 0.000 0.323 193 c C -0.177 173.697 174.090 -0.359 0.000 1.240 193 c CA -0.328 55.633 56.329 -0.614 0.000 1.497 193 c CB -0.396 41.628 42.510 -0.811 0.000 2.171 193 c HN 0.919 nan 8.230 nan 0.000 0.465 194 E N 4.534 124.548 120.200 -0.310 0.000 2.134 194 E HA 0.593 4.943 4.350 0.000 0.000 0.278 194 E C -1.208 175.265 176.600 -0.212 0.000 0.959 194 E CA -0.362 55.913 56.400 -0.207 0.000 0.783 194 E CB 1.316 30.930 29.700 -0.143 0.000 1.095 194 E HN 0.630 nan 8.360 nan 0.000 0.399 195 V N 4.195 123.995 119.914 -0.190 0.000 2.435 195 V HA 0.343 4.463 4.120 0.000 0.000 0.290 195 V C -0.160 175.856 176.094 -0.131 0.000 1.030 195 V CA -0.544 61.647 62.300 -0.182 0.000 0.881 195 V CB 1.876 33.571 31.823 -0.213 0.000 0.983 195 V HN 0.746 nan 8.190 nan 0.000 0.445 196 T N 4.894 119.380 114.554 -0.112 0.000 2.792 196 T HA 0.545 4.895 4.350 0.000 0.000 0.280 196 T C -0.848 173.829 174.700 -0.038 0.000 0.990 196 T CA -0.312 61.744 62.100 -0.074 0.000 0.960 196 T CB 0.514 69.338 68.868 -0.074 0.000 0.939 196 T HN 0.780 nan 8.240 nan 0.000 0.439 197 H N 1.783 120.775 119.070 -0.130 0.000 3.046 197 H HA 0.214 4.770 4.556 0.000 0.000 0.363 197 H C 0.480 175.770 175.328 -0.063 0.000 1.203 197 H CA -0.457 55.518 56.048 -0.122 0.000 1.169 197 H CB 2.027 31.677 29.762 -0.187 0.000 1.851 197 H HN 0.661 nan 8.280 nan 0.000 0.546 198 Q N 2.320 121.735 119.800 -0.642 0.000 2.197 198 Q HA -0.097 4.243 4.340 0.000 0.000 0.207 198 Q C 1.376 177.340 176.000 -0.060 0.000 0.984 198 Q CA 1.952 57.565 55.803 -0.317 0.000 0.869 198 Q CB -0.176 28.355 28.738 -0.346 0.000 0.906 198 Q HN 0.831 nan 8.270 nan 0.000 0.426 199 G N -0.019 108.900 108.800 0.198 0.000 2.744 199 G HA2 0.067 4.027 3.960 0.000 0.000 0.211 199 G HA3 0.067 4.027 3.960 0.000 0.000 0.211 199 G C 0.341 175.328 174.900 0.144 0.000 1.143 199 G CA -0.095 45.157 45.100 0.253 0.000 0.788 199 G HN 0.162 nan 8.290 nan 0.000 0.534 200 L N 1.120 122.411 121.223 0.112 0.000 2.295 200 L HA 0.246 4.586 4.340 0.000 0.000 0.285 200 L C 1.748 178.625 176.870 0.011 0.000 1.035 200 L CA -0.519 54.345 54.840 0.041 0.000 0.806 200 L CB 2.027 44.097 42.059 0.018 0.000 1.214 200 L HN 0.153 nan 8.230 nan 0.000 0.426 201 S N 0.292 115.993 115.700 0.002 0.000 2.423 201 S HA -0.036 4.434 4.470 0.000 0.000 0.231 201 S C 0.749 175.340 174.600 -0.016 0.000 1.014 201 S CA 0.405 58.601 58.200 -0.006 0.000 0.965 201 S CB 0.109 63.306 63.200 -0.006 0.000 0.785 201 S HN 0.572 nan 8.310 nan 0.000 0.495 202 S N 0.912 116.599 115.700 -0.022 0.000 2.537 202 S HA 0.597 5.067 4.470 0.000 0.000 0.270 202 S C -3.163 171.413 174.600 -0.040 0.000 1.142 202 S CA -1.429 56.753 58.200 -0.030 0.000 0.870 202 S CB 1.148 64.331 63.200 -0.029 0.000 1.112 202 S HN 0.046 nan 8.310 nan 0.000 0.466 203 P HA 0.140 nan 4.420 nan 0.000 0.265 203 P C -1.114 176.143 177.300 -0.072 0.000 1.193 203 P CA -0.153 62.908 63.100 -0.064 0.000 0.765 203 P CB 0.479 32.139 31.700 -0.067 0.000 0.823 204 V N 3.941 123.801 119.914 -0.090 0.000 2.630 204 V HA 0.503 4.623 4.120 0.000 0.000 0.305 204 V C -0.374 175.650 176.094 -0.117 0.000 1.046 204 V CA -0.048 62.194 62.300 -0.097 0.000 0.934 204 V CB 1.934 33.693 31.823 -0.106 0.000 1.003 204 V HN 0.519 nan 8.190 nan 0.000 0.451 205 T N 6.430 120.921 114.554 -0.105 0.000 2.841 205 T HA 0.553 4.903 4.350 0.000 0.000 0.283 205 T C -0.906 173.734 174.700 -0.100 0.000 1.000 205 T CA -0.708 61.325 62.100 -0.112 0.000 0.977 205 T CB 1.309 70.123 68.868 -0.091 0.000 0.979 205 T HN 0.555 nan 8.240 nan 0.000 0.446 206 K N 2.430 122.766 120.400 -0.108 0.000 2.292 206 K HA 0.750 5.071 4.320 0.000 0.000 0.257 206 K C -0.348 176.247 176.600 -0.008 0.000 0.940 206 K CA -0.624 55.626 56.287 -0.061 0.000 0.811 206 K CB 1.912 34.365 32.500 -0.079 0.000 1.120 206 K HN 0.851 nan 8.250 nan 0.000 0.428 207 S N 1.204 116.933 115.700 0.048 0.000 2.671 207 S HA 0.854 5.324 4.470 0.000 0.000 0.277 207 S C -0.964 173.750 174.600 0.191 0.000 1.165 207 S CA -0.924 57.313 58.200 0.063 0.000 0.822 207 S CB 1.352 64.540 63.200 -0.020 0.000 1.150 207 S HN 0.479 nan 8.310 nan 0.000 0.479 208 F N -1.236 118.796 119.950 0.137 0.000 2.678 208 F HA 0.719 5.246 4.527 0.000 0.000 0.308 208 F C -1.776 174.124 175.800 0.166 0.000 1.118 208 F CA -1.044 57.032 58.000 0.127 0.000 0.959 208 F CB 0.893 39.969 39.000 0.128 0.000 1.305 208 F HN 0.497 nan 8.300 nan 0.000 0.443 209 N N 2.089 120.985 118.700 0.326 0.000 2.408 209 N HA 0.294 5.034 4.740 0.000 0.000 0.280 209 N C -0.886 174.850 175.510 0.378 0.000 1.002 209 N CA -0.671 52.513 53.050 0.222 0.000 0.907 209 N CB 2.161 40.725 38.487 0.128 0.000 1.161 209 N HN 0.780 nan 8.380 nan 0.000 0.488 210 R N 0.813 121.530 120.500 0.361 0.000 2.585 210 R HA 0.215 4.555 4.340 0.000 0.000 0.275 210 R C 0.925 177.328 176.300 0.172 0.000 1.018 210 R CA 1.316 57.600 56.100 0.306 0.000 1.072 210 R CB -0.057 30.299 30.300 0.094 0.000 0.953 210 R HN 0.831 nan 8.270 nan 0.000 0.419 211 G N 2.606 111.495 108.800 0.149 0.000 2.213 211 G HA2 -0.241 3.719 3.960 0.000 0.000 0.236 211 G HA3 -0.241 3.719 3.960 0.000 0.000 0.236 211 G C -0.189 174.764 174.900 0.089 0.000 0.991 211 G CA 0.123 45.281 45.100 0.097 0.000 0.629 211 G HN 0.621 nan 8.290 nan 0.000 0.517 212 E N -0.321 119.947 120.200 0.114 0.000 2.222 212 E HA 0.585 4.935 4.350 0.000 0.000 0.272 212 E C 0.170 176.817 176.600 0.079 0.000 0.982 212 E CA -0.569 55.887 56.400 0.093 0.000 0.842 212 E CB 1.618 31.383 29.700 0.108 0.000 1.144 212 E HN 0.247 nan 8.360 nan 0.000 0.397 213 C N 0.000 119.334 119.300 0.057 0.000 2.653 213 C HA 0.000 4.460 4.460 0.000 0.000 0.325 213 C CA 0.000 59.043 59.018 0.041 0.000 1.963 213 C CB 0.000 27.759 27.740 0.032 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568