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 1hzh_1_M DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT LSLSPGERAT FScRSSHIRS RRVAWYQHKP GQAPRLVIHG DATA SEQUENCE VSNRASGISD RFSGSGSGTD FTLTITRVEP EDFALYYcQV YGASSYTFGQ DATA SEQUENCE GTKLERKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LRSPVTKSFN RGEC 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 0.000 176.476 176.600 -0.207 0.000 1.382 1 E CA 0.000 56.400 56.400 0.000 0.000 0.976 1 E CB 0.000 29.728 29.700 0.047 0.000 0.812 2 I N 2.815 123.153 120.570 -0.386 0.000 2.588 2 I HA 0.214 4.384 4.170 0.000 0.000 0.283 2 I C -0.637 175.347 176.117 -0.222 0.000 1.119 2 I CA -0.302 60.681 61.300 -0.528 0.000 1.419 2 I CB 1.305 39.066 38.000 -0.399 0.000 1.394 2 I HN 0.125 nan 8.210 nan 0.000 0.562 3 V N 7.676 127.492 119.914 -0.163 0.000 2.525 3 V HA 0.382 4.502 4.120 0.000 0.000 0.299 3 V C -0.217 175.865 176.094 -0.020 0.000 1.034 3 V CA -0.578 61.692 62.300 -0.050 0.000 0.863 3 V CB 1.758 33.575 31.823 -0.010 0.000 0.999 3 V HN 0.439 nan 8.190 nan 0.000 0.423 4 L N 3.929 125.154 121.223 0.005 0.000 2.282 4 L HA 0.631 4.971 4.340 0.000 0.000 0.288 4 L C 0.073 176.981 176.870 0.064 0.000 1.033 4 L CA -0.132 54.724 54.840 0.028 0.000 0.807 4 L CB 1.906 43.967 42.059 0.004 0.000 1.209 4 L HN 0.560 nan 8.230 nan 0.000 0.423 5 T N 2.772 117.373 114.554 0.077 0.000 2.809 5 T HA 0.307 4.657 4.350 0.000 0.000 0.296 5 T C -0.348 174.425 174.700 0.123 0.000 1.015 5 T CA -0.519 61.638 62.100 0.095 0.000 0.954 5 T CB 1.204 70.121 68.868 0.081 0.000 0.950 5 T HN 0.481 nan 8.240 nan 0.000 0.450 6 Q N 2.054 121.942 119.800 0.146 0.000 2.235 6 Q HA 0.630 4.970 4.340 0.000 0.000 0.250 6 Q C -0.187 175.920 176.000 0.179 0.000 0.909 6 Q CA -0.610 55.312 55.803 0.198 0.000 0.910 6 Q CB 1.276 30.157 28.738 0.238 0.000 1.223 6 Q HN 0.776 nan 8.270 nan 0.000 0.432 7 S N 1.600 117.418 115.700 0.197 0.000 2.541 7 S HA 0.690 5.160 4.470 0.000 0.000 0.271 7 S C -2.809 171.871 174.600 0.133 0.000 1.133 7 S CA -1.410 56.874 58.200 0.140 0.000 0.876 7 S CB 2.177 65.438 63.200 0.102 0.000 1.105 7 S HN 0.345 nan 8.310 nan 0.000 0.470 8 P HA 0.317 nan 4.420 nan 0.000 0.277 8 P C 1.027 178.381 177.300 0.091 0.000 1.271 8 P CA -0.285 62.852 63.100 0.062 0.000 0.795 8 P CB 0.383 32.096 31.700 0.021 0.000 1.101 9 G N -0.267 108.578 108.800 0.075 0.000 2.422 9 G HA2 -0.033 3.927 3.960 0.000 0.000 0.218 9 G HA3 -0.033 3.927 3.960 0.000 0.000 0.218 9 G C 0.140 175.092 174.900 0.086 0.000 1.140 9 G CA 0.858 46.006 45.100 0.081 0.000 0.775 9 G HN 0.565 nan 8.290 nan 0.000 0.545 10 T N -0.209 114.385 114.554 0.067 0.000 2.952 10 T HA 0.537 4.887 4.350 0.000 0.000 0.305 10 T C -1.125 173.604 174.700 0.048 0.000 1.064 10 T CA -0.488 61.657 62.100 0.074 0.000 1.008 10 T CB 2.280 71.180 68.868 0.054 0.000 1.078 10 T HN -0.054 nan 8.240 nan 0.000 0.459 11 L N 2.535 123.793 121.223 0.058 0.000 2.298 11 L HA 0.518 4.858 4.340 0.000 0.000 0.284 11 L C -0.201 176.727 176.870 0.096 0.000 1.013 11 L CA -0.595 54.244 54.840 -0.002 0.000 0.824 11 L CB 1.607 43.565 42.059 -0.170 0.000 1.221 11 L HN 0.603 nan 8.230 nan 0.000 0.418 12 S N 5.517 121.276 115.700 0.099 0.000 2.474 12 S HA 0.646 5.116 4.470 0.000 0.000 0.320 12 S C -0.242 174.448 174.600 0.150 0.000 1.067 12 S CA -0.460 57.846 58.200 0.177 0.000 1.127 12 S CB 0.617 63.929 63.200 0.187 0.000 0.971 12 S HN 0.372 nan 8.310 nan 0.000 0.472 13 L N 1.219 122.571 121.223 0.216 0.000 2.230 13 L HA 0.669 5.009 4.340 0.000 0.000 0.255 13 L C -0.036 176.978 176.870 0.240 0.000 1.039 13 L CA -0.847 54.092 54.840 0.165 0.000 0.846 13 L CB 2.008 44.114 42.059 0.077 0.000 1.419 13 L HN 0.375 nan 8.230 nan 0.000 0.435 14 S N -0.105 115.689 115.700 0.156 0.000 2.503 14 S HA 0.492 4.962 4.470 0.000 0.000 0.301 14 S C -2.581 172.111 174.600 0.152 0.000 1.087 14 S CA -1.151 57.140 58.200 0.151 0.000 1.042 14 S CB 2.021 65.254 63.200 0.055 0.000 1.043 14 S HN 0.258 nan 8.310 nan 0.000 0.489 15 P HA 0.108 nan 4.420 nan 0.000 0.263 15 P C 0.945 178.270 177.300 0.042 0.000 1.168 15 P CA 1.355 64.531 63.100 0.126 0.000 0.759 15 P CB 0.162 31.942 31.700 0.133 0.000 0.782 16 G N 1.565 110.362 108.800 -0.005 0.000 2.234 16 G HA2 -0.212 3.748 3.960 0.000 0.000 0.235 16 G HA3 -0.212 3.748 3.960 0.000 0.000 0.235 16 G C 0.204 175.081 174.900 -0.039 0.000 0.997 16 G CA -0.287 44.799 45.100 -0.024 0.000 0.623 16 G HN 0.542 nan 8.290 nan 0.000 0.514 17 E N 0.189 120.368 120.200 -0.035 0.000 2.342 17 E HA 0.462 4.812 4.350 0.000 0.000 0.257 17 E C 0.407 176.952 176.600 -0.092 0.000 1.150 17 E CA -0.727 55.643 56.400 -0.049 0.000 0.926 17 E CB 0.844 30.528 29.700 -0.026 0.000 1.074 17 E HN 0.291 nan 8.360 nan 0.000 0.449 18 R N 0.498 120.939 120.500 -0.098 0.000 2.265 18 R HA 0.430 4.770 4.340 0.000 0.000 0.319 18 R C -1.333 174.868 176.300 -0.166 0.000 1.006 18 R CA -0.254 55.769 56.100 -0.129 0.000 0.880 18 R CB 0.919 31.157 30.300 -0.105 0.000 1.077 18 R HN 0.469 nan 8.270 nan 0.000 0.454 19 A N 3.310 126.000 122.820 -0.216 0.000 2.304 19 A HA 0.484 4.804 4.320 0.000 0.000 0.323 19 A C -0.819 176.568 177.584 -0.328 0.000 1.195 19 A CA -0.446 51.393 52.037 -0.330 0.000 0.826 19 A CB 1.669 20.446 19.000 -0.372 0.000 1.184 19 A HN 0.682 nan 8.150 nan 0.000 0.496 20 T N 2.919 117.223 114.554 -0.417 0.000 2.890 20 T HA 0.550 4.900 4.350 0.000 0.000 0.295 20 T C -1.146 173.352 174.700 -0.337 0.000 0.993 20 T CA 0.057 62.002 62.100 -0.258 0.000 0.979 20 T CB -0.018 68.764 68.868 -0.144 0.000 0.967 20 T HN 0.358 nan 8.240 nan 0.000 0.441 21 F N 1.582 121.433 119.950 -0.164 0.000 2.443 21 F HA 0.599 5.126 4.527 0.000 0.000 0.335 21 F C 0.920 176.780 175.800 0.100 0.000 1.104 21 F CA -0.856 57.115 58.000 -0.049 0.000 1.013 21 F CB 1.547 40.466 39.000 -0.134 0.000 1.136 21 F HN 0.322 nan 8.300 nan 0.000 0.470 22 S N 1.599 117.529 115.700 0.383 0.000 2.509 22 S HA 0.534 5.004 4.470 0.000 0.000 0.297 22 S C -1.098 173.778 174.600 0.460 0.000 1.118 22 S CA -0.663 57.756 58.200 0.366 0.000 1.074 22 S CB 1.566 64.885 63.200 0.197 0.000 1.038 22 S HN 0.794 nan 8.310 nan 0.000 0.498 23 c N 4.293 123.155 118.600 0.437 0.000 2.407 23 c HA 0.655 5.225 4.570 0.000 0.000 0.328 23 c C -0.367 173.856 174.090 0.222 0.000 1.137 23 c CA -0.656 55.844 56.329 0.286 0.000 1.390 23 c CB -0.157 42.427 42.510 0.124 0.000 1.989 23 c HN 0.984 nan 8.230 nan 0.000 0.432 24 R N 3.107 123.699 120.500 0.154 0.000 2.368 24 R HA 0.649 4.989 4.340 0.000 0.000 0.302 24 R C -0.281 176.084 176.300 0.109 0.000 1.002 24 R CA 0.287 56.455 56.100 0.113 0.000 0.929 24 R CB 1.413 31.764 30.300 0.084 0.000 1.073 24 R HN 0.773 nan 8.270 nan 0.000 0.464 25 S N 1.061 116.830 115.700 0.116 0.000 2.503 25 S HA 0.237 4.707 4.470 0.000 0.000 0.301 25 S C 0.726 175.382 174.600 0.093 0.000 1.087 25 S CA -0.427 57.834 58.200 0.101 0.000 1.042 25 S CB 1.344 64.643 63.200 0.165 0.000 1.043 25 S HN 0.730 nan 8.310 nan 0.000 0.489 26 S N 3.353 119.097 115.700 0.074 0.000 2.402 26 S HA -0.028 4.442 4.470 0.000 0.000 0.229 26 S C 0.917 175.702 174.600 0.309 0.000 1.021 26 S CA 0.940 59.228 58.200 0.147 0.000 0.974 26 S CB -0.502 62.777 63.200 0.131 0.000 0.800 26 S HN 0.822 nan 8.310 nan 0.000 0.484 27 H N 0.922 120.010 119.070 0.029 0.000 4.661 27 H HA 0.670 5.226 4.556 0.000 0.000 0.141 27 H C -0.590 174.766 175.328 0.046 0.000 1.436 27 H CA -1.085 54.977 56.048 0.023 0.000 1.052 27 H CB -0.241 29.524 29.762 0.006 0.000 1.383 27 H HN 0.204 nan 8.280 nan 0.000 0.422 28 I N 1.327 122.018 120.570 0.200 0.000 2.700 28 I HA 0.201 4.371 4.170 0.000 0.000 0.272 28 I C 0.541 176.706 176.117 0.080 0.000 1.293 28 I CA -0.222 61.132 61.300 0.089 0.000 0.989 28 I CB 1.200 39.184 38.000 -0.027 0.000 1.301 28 I HN 0.148 nan 8.210 nan 0.000 0.525 29 R N 1.323 121.850 120.500 0.044 0.000 2.148 29 R HA -0.058 4.282 4.340 0.000 0.000 0.227 29 R C 2.090 178.387 176.300 -0.004 0.000 1.103 29 R CA 1.435 57.554 56.100 0.032 0.000 0.983 29 R CB -0.421 29.889 30.300 0.017 0.000 0.874 29 R HN 0.682 nan 8.270 nan 0.000 0.451 30 S N 0.682 116.351 115.700 -0.052 0.000 2.507 30 S HA -0.078 4.392 4.470 0.000 0.000 0.235 30 S C 0.547 175.082 174.600 -0.108 0.000 0.988 30 S CA 0.082 58.227 58.200 -0.091 0.000 0.944 30 S CB -0.024 63.085 63.200 -0.152 0.000 0.762 30 S HN 0.156 nan 8.310 nan 0.000 0.526 31 R N 0.321 120.760 120.500 -0.102 0.000 3.641 31 R HA -0.137 4.203 4.340 0.000 0.000 0.286 31 R C -0.759 175.408 176.300 -0.222 0.000 1.153 31 R CA 0.819 56.854 56.100 -0.108 0.000 0.775 31 R CB -2.780 27.517 30.300 -0.005 0.000 1.215 31 R HN 0.648 nan 8.270 nan 0.000 0.474 32 R N 0.478 120.741 120.500 -0.395 0.000 4.231 32 R HA 0.295 4.635 4.340 0.000 0.000 0.250 32 R C -0.033 175.766 176.300 -0.836 0.000 1.600 32 R CA -0.207 55.462 56.100 -0.719 0.000 1.523 32 R CB 0.779 30.460 30.300 -1.032 0.000 1.422 32 R HN -0.113 nan 8.270 nan 0.000 0.759 33 V N 0.862 120.511 119.914 -0.440 0.000 2.483 33 V HA 0.680 4.800 4.120 0.000 0.000 0.295 33 V C 0.169 176.240 176.094 -0.039 0.000 1.035 33 V CA -0.819 61.245 62.300 -0.393 0.000 0.896 33 V CB 1.652 33.023 31.823 -0.753 0.000 0.986 33 V HN 0.501 nan 8.190 nan 0.000 0.447 34 A N 3.739 126.507 122.820 -0.087 0.000 2.413 34 A HA 0.887 5.207 4.320 0.000 0.000 0.307 34 A C -1.851 175.505 177.584 -0.380 0.000 1.087 34 A CA -0.598 51.350 52.037 -0.149 0.000 0.750 34 A CB 1.253 20.125 19.000 -0.213 0.000 1.296 34 A HN 0.798 nan 8.150 nan 0.000 0.423 35 W N 0.298 121.391 121.300 -0.345 0.000 2.656 35 W HA 0.669 5.329 4.660 0.000 0.000 0.327 35 W C -1.214 175.066 176.519 -0.398 0.000 1.041 35 W CA 0.059 57.286 57.345 -0.197 0.000 1.229 35 W CB 1.596 31.006 29.460 -0.084 0.000 1.397 35 W HN 0.616 nan 8.180 nan 0.000 0.479 36 Y N 1.186 121.707 120.300 0.368 0.000 2.485 36 Y HA 0.389 4.939 4.550 0.000 0.000 0.345 36 Y C 0.016 176.041 175.900 0.208 0.000 0.998 36 Y CA -1.371 56.872 58.100 0.239 0.000 1.059 36 Y CB 2.030 40.608 38.460 0.197 0.000 1.234 36 Y HN 0.304 nan 8.280 nan 0.000 0.461 37 Q N 3.034 122.938 119.800 0.173 0.000 2.312 37 Q HA 0.342 4.682 4.340 0.000 0.000 0.263 37 Q C -1.802 174.221 176.000 0.039 0.000 0.995 37 Q CA -0.633 55.044 55.803 -0.211 0.000 0.853 37 Q CB 1.407 29.977 28.738 -0.280 0.000 1.300 37 Q HN 0.954 nan 8.270 nan 0.000 0.448 38 H N 3.731 122.732 119.070 -0.116 0.000 2.840 38 H HA 0.350 4.906 4.556 0.000 0.000 0.340 38 H C -1.151 174.173 175.328 -0.007 0.000 1.004 38 H CA -0.867 55.197 56.048 0.026 0.000 1.288 38 H CB 1.186 31.075 29.762 0.213 0.000 1.607 38 H HN 0.480 nan 8.280 nan 0.000 0.522 39 K N 6.076 126.443 120.400 -0.056 0.000 2.240 39 K HA 0.262 4.582 4.320 0.000 0.000 0.271 39 K C -2.706 173.718 176.600 -0.293 0.000 1.018 39 K CA -2.057 54.154 56.287 -0.126 0.000 0.874 39 K CB 1.697 34.187 32.500 -0.016 0.000 1.098 39 K HN 0.486 nan 8.250 nan 0.000 0.458 40 P HA -0.123 nan 4.420 nan 0.000 0.259 40 P C 0.753 177.975 177.300 -0.130 0.000 1.163 40 P CA 1.210 64.167 63.100 -0.238 0.000 0.760 40 P CB 0.282 31.917 31.700 -0.107 0.000 0.762 41 G N 1.770 110.514 108.800 -0.094 0.000 2.176 41 G HA2 -0.234 3.726 3.960 0.000 0.000 0.253 41 G HA3 -0.234 3.726 3.960 0.000 0.000 0.253 41 G C 0.049 174.959 174.900 0.016 0.000 0.979 41 G CA -0.226 44.862 45.100 -0.019 0.000 0.641 41 G HN 0.568 nan 8.290 nan 0.000 0.530 42 Q N -0.451 119.369 119.800 0.035 0.000 2.445 42 Q HA 0.736 5.076 4.340 0.000 0.000 0.281 42 Q C 0.107 176.222 176.000 0.193 0.000 1.101 42 Q CA -0.422 55.433 55.803 0.086 0.000 0.833 42 Q CB 1.987 30.764 28.738 0.064 0.000 1.416 42 Q HN 0.724 nan 8.270 nan 0.000 0.451 43 A N 1.773 124.660 122.820 0.111 0.000 2.401 43 A HA 0.450 4.770 4.320 0.000 0.000 0.259 43 A C -2.245 175.376 177.584 0.062 0.000 1.103 43 A CA -1.036 51.036 52.037 0.058 0.000 0.789 43 A CB -0.390 18.617 19.000 0.012 0.000 1.035 43 A HN 0.347 nan 8.150 nan 0.000 0.491 44 P HA 0.170 nan 4.420 nan 0.000 0.266 44 P C -0.308 177.012 177.300 0.034 0.000 1.195 44 P CA 0.243 63.289 63.100 -0.089 0.000 0.768 44 P CB 0.441 31.934 31.700 -0.345 0.000 0.838 45 R N 1.839 122.402 120.500 0.105 0.000 2.664 45 R HA 0.470 4.810 4.340 0.000 0.000 0.286 45 R C -0.699 175.708 176.300 0.177 0.000 0.967 45 R CA -1.239 54.921 56.100 0.100 0.000 0.933 45 R CB 1.499 31.819 30.300 0.033 0.000 1.146 45 R HN 0.359 nan 8.270 nan 0.000 0.468 46 L N 3.535 124.830 121.223 0.121 0.000 2.281 46 L HA 0.155 4.495 4.340 0.000 0.000 0.285 46 L C 0.294 177.114 176.870 -0.082 0.000 1.074 46 L CA 0.388 55.229 54.840 0.001 0.000 0.817 46 L CB 1.397 43.455 42.059 -0.002 0.000 1.168 46 L HN 0.497 nan 8.230 nan 0.000 0.434 47 V N 5.566 125.398 119.914 -0.136 0.000 2.581 47 V HA 0.246 4.366 4.120 0.000 0.000 0.240 47 V C 0.594 176.621 176.094 -0.112 0.000 1.054 47 V CA 0.565 62.760 62.300 -0.175 0.000 1.076 47 V CB 0.114 31.810 31.823 -0.211 0.000 0.748 47 V HN 0.598 nan 8.190 nan 0.000 0.474 48 I N 0.827 121.363 120.570 -0.056 0.000 2.686 48 I HA 0.465 4.636 4.170 0.000 0.000 0.295 48 I C -0.945 175.178 176.117 0.010 0.000 1.114 48 I CA -0.398 60.895 61.300 -0.011 0.000 1.038 48 I CB 1.957 40.018 38.000 0.102 0.000 1.238 48 I HN 0.441 nan 8.210 nan 0.000 0.420 49 H N 1.494 120.554 119.070 -0.017 0.000 2.895 49 H HA 0.501 5.057 4.556 0.000 0.000 0.373 49 H C 0.357 175.729 175.328 0.074 0.000 1.174 49 H CA -0.396 55.645 56.048 -0.012 0.000 1.144 49 H CB 2.270 31.969 29.762 -0.106 0.000 1.793 49 H HN 0.794 nan 8.280 nan 0.000 0.551 50 G N 1.523 110.486 108.800 0.271 0.000 2.295 50 G HA2 -0.258 3.702 3.960 0.000 0.000 0.287 50 G HA3 -0.258 3.702 3.960 0.000 0.000 0.287 50 G C 0.964 175.890 174.900 0.043 0.000 1.055 50 G CA 1.247 46.434 45.100 0.145 0.000 0.922 50 G HN 1.830 nan 8.290 nan 0.000 0.503 51 V N -2.788 117.151 119.914 0.042 0.000 0.604 51 V HA -0.439 3.681 4.120 0.000 0.000 0.070 51 V C 2.115 178.298 176.094 0.148 0.000 2.613 51 V CA 4.075 66.436 62.300 0.103 0.000 3.665 51 V CB -1.472 30.421 31.823 0.117 0.000 1.145 51 V HN 2.608 nan 8.190 nan 0.000 1.091 52 S N -0.919 114.813 115.700 0.053 0.000 2.679 52 S HA 0.365 4.835 4.470 0.000 0.000 0.258 52 S C 0.304 174.865 174.600 -0.064 0.000 1.068 52 S CA 0.265 58.477 58.200 0.021 0.000 1.115 52 S CB -0.158 63.065 63.200 0.037 0.000 1.078 52 S HN 0.804 nan 8.310 nan 0.000 0.603 53 N N 3.002 121.594 118.700 -0.180 0.000 2.470 53 N HA 0.238 4.978 4.740 0.000 0.000 0.268 53 N C -0.440 174.873 175.510 -0.329 0.000 1.136 53 N CA 0.014 52.882 53.050 -0.304 0.000 0.961 53 N CB 0.660 38.824 38.487 -0.538 0.000 1.067 53 N HN 0.384 nan 8.380 nan 0.000 0.468 54 R N 0.898 121.304 120.500 -0.156 0.000 2.543 54 R HA 0.313 4.653 4.340 0.000 0.000 0.277 54 R C 0.230 176.500 176.300 -0.050 0.000 1.074 54 R CA -0.335 55.716 56.100 -0.082 0.000 1.076 54 R CB 0.636 30.925 30.300 -0.018 0.000 0.993 54 R HN 0.578 nan 8.270 nan 0.000 0.459 55 A N 1.780 124.596 122.820 -0.007 0.000 2.322 55 A HA 0.192 4.512 4.320 0.000 0.000 0.269 55 A C 0.113 177.716 177.584 0.032 0.000 1.094 55 A CA -0.496 51.581 52.037 0.068 0.000 0.807 55 A CB 0.561 19.587 19.000 0.044 0.000 1.047 55 A HN 0.819 nan 8.150 nan 0.000 0.487 56 S N 0.995 116.722 115.700 0.045 0.000 2.563 56 S HA 0.389 4.859 4.470 0.000 0.000 0.294 56 S C 1.159 175.766 174.600 0.012 0.000 1.279 56 S CA 0.307 58.524 58.200 0.027 0.000 1.069 56 S CB 0.129 63.343 63.200 0.023 0.000 0.828 56 S HN 2.595 nan 8.310 nan 0.000 0.497 57 G N 2.218 111.027 108.800 0.015 0.000 2.159 57 G HA2 -0.201 3.759 3.960 0.000 0.000 0.256 57 G HA3 -0.201 3.759 3.960 0.000 0.000 0.256 57 G C 0.019 174.925 174.900 0.011 0.000 0.977 57 G CA 0.099 45.207 45.100 0.014 0.000 0.652 57 G HN 0.716 nan 8.290 nan 0.000 0.531 58 I N 1.658 122.229 120.570 0.002 0.000 2.396 58 I HA 0.425 4.595 4.170 0.000 0.000 0.292 58 I C 1.268 177.437 176.117 0.086 0.000 0.999 58 I CA -0.506 60.787 61.300 -0.012 0.000 1.310 58 I CB 1.251 39.193 38.000 -0.097 0.000 1.404 58 I HN 0.207 nan 8.210 nan 0.000 0.496 59 S N 4.376 120.194 115.700 0.197 0.000 2.558 59 S HA -0.033 4.437 4.470 0.000 0.000 0.287 59 S C 1.064 175.796 174.600 0.219 0.000 1.321 59 S CA -0.287 58.051 58.200 0.231 0.000 1.048 59 S CB 0.305 63.683 63.200 0.296 0.000 0.844 59 S HN 0.545 nan 8.310 nan 0.000 0.512 60 D N 3.946 124.410 120.400 0.106 0.000 2.378 60 D HA -0.053 4.587 4.640 0.000 0.000 0.222 60 D C 1.595 177.912 176.300 0.027 0.000 0.980 60 D CA 0.523 54.560 54.000 0.061 0.000 0.907 60 D CB -0.073 40.744 40.800 0.028 0.000 0.899 60 D HN 0.575 nan 8.370 nan 0.000 0.527 61 R N -0.113 120.387 120.500 0.001 0.000 2.148 61 R HA 0.015 4.355 4.340 0.000 0.000 0.223 61 R C 0.402 176.541 176.300 -0.267 0.000 1.088 61 R CA 0.399 56.395 56.100 -0.172 0.000 0.985 61 R CB -0.063 30.058 30.300 -0.298 0.000 0.880 61 R HN 0.112 nan 8.270 nan 0.000 0.451 62 F N 0.635 120.546 119.950 -0.065 0.000 2.410 62 F HA 0.183 4.710 4.527 0.000 0.000 0.348 62 F C 0.629 176.368 175.800 -0.101 0.000 1.106 62 F CA -0.366 57.574 58.000 -0.100 0.000 1.163 62 F CB 1.487 40.430 39.000 -0.094 0.000 1.129 62 F HN -0.172 nan 8.300 nan 0.000 0.516 63 S N 2.163 117.882 115.700 0.031 0.000 2.548 63 S HA 0.844 5.314 4.470 0.000 0.000 0.276 63 S C -0.725 173.836 174.600 -0.065 0.000 1.129 63 S CA -0.616 57.577 58.200 -0.012 0.000 0.931 63 S CB 1.586 64.769 63.200 -0.027 0.000 1.068 63 S HN 0.946 nan 8.310 nan 0.000 0.480 64 G N 1.391 110.169 108.800 -0.037 0.000 2.416 64 G HA2 0.725 4.685 3.960 0.000 0.000 0.329 64 G HA3 0.725 4.685 3.960 0.000 0.000 0.329 64 G C -0.503 174.443 174.900 0.076 0.000 1.173 64 G CA -0.379 44.713 45.100 -0.014 0.000 0.929 64 G HN 1.580 nan 8.290 nan 0.000 0.475 65 S N -0.376 115.413 115.700 0.147 0.000 2.688 65 S HA 0.963 5.433 4.470 0.000 0.000 0.275 65 S C -0.072 174.688 174.600 0.266 0.000 1.175 65 S CA -0.052 58.246 58.200 0.163 0.000 0.818 65 S CB 1.632 64.879 63.200 0.078 0.000 1.157 65 S HN 2.572 nan 8.310 nan 0.000 0.482 66 G N -0.248 108.657 108.800 0.176 0.000 2.381 66 G HA2 0.478 4.438 3.960 0.000 0.000 0.672 66 G HA3 0.478 4.438 3.960 0.000 0.000 0.672 66 G C -0.615 174.306 174.900 0.035 0.000 1.324 66 G CA 0.219 45.343 45.100 0.039 0.000 0.975 66 G HN 2.467 nan 8.290 nan 0.000 0.593 67 S N -1.323 114.142 115.700 -0.391 0.000 2.597 67 S HA 0.871 5.341 4.470 0.000 0.000 0.274 67 S C 1.143 175.550 174.600 -0.322 0.000 1.132 67 S CA 0.731 58.866 58.200 -0.110 0.000 0.835 67 S CB 1.160 64.371 63.200 0.017 0.000 1.092 67 S HN 3.142 nan 8.310 nan 0.000 0.457 68 G N 1.614 110.415 108.800 0.002 0.000 2.846 68 G HA2 -0.359 3.601 3.960 0.000 0.000 0.317 68 G HA3 -0.359 3.601 3.960 0.000 0.000 0.317 68 G C 0.916 175.810 174.900 -0.009 0.000 1.210 68 G CA 1.413 46.516 45.100 0.005 0.000 0.972 68 G HN 1.844 nan 8.290 nan 0.000 0.567 69 T N 1.009 115.467 114.554 -0.161 0.000 2.985 69 T HA 0.310 4.660 4.350 0.000 0.000 0.254 69 T C -0.201 174.344 174.700 -0.259 0.000 1.021 69 T CA 0.988 63.034 62.100 -0.091 0.000 0.957 69 T CB -0.077 68.779 68.868 -0.020 0.000 1.047 69 T HN 0.465 nan 8.240 nan 0.000 0.511 70 D N 0.823 120.879 120.400 -0.573 0.000 2.391 70 D HA 0.415 5.055 4.640 0.000 0.000 0.245 70 D C -1.270 174.537 176.300 -0.821 0.000 1.069 70 D CA -0.212 53.509 54.000 -0.465 0.000 0.831 70 D CB 1.434 42.105 40.800 -0.215 0.000 1.204 70 D HN 0.178 nan 8.370 nan 0.000 0.503 71 F N 0.342 120.387 119.950 0.158 0.000 2.551 71 F HA 0.400 4.927 4.527 0.000 0.000 0.316 71 F C 0.520 176.574 175.800 0.423 0.000 1.089 71 F CA -0.533 57.620 58.000 0.254 0.000 0.915 71 F CB 2.309 41.441 39.000 0.219 0.000 1.186 71 F HN -0.077 nan 8.300 nan 0.000 0.456 72 T N 3.571 118.437 114.554 0.520 0.000 2.876 72 T HA 0.609 4.959 4.350 0.000 0.000 0.289 72 T C -1.648 173.018 174.700 -0.057 0.000 1.014 72 T CA -0.526 61.753 62.100 0.299 0.000 0.986 72 T CB 1.900 70.841 68.868 0.121 0.000 1.021 72 T HN 0.430 nan 8.240 nan 0.000 0.458 73 L N 2.953 123.837 121.223 -0.565 0.000 2.341 73 L HA 0.845 5.185 4.340 0.000 0.000 0.278 73 L C -0.261 176.439 176.870 -0.283 0.000 1.005 73 L CA -0.016 54.267 54.840 -0.928 0.000 0.818 73 L CB 1.725 42.547 42.059 -2.061 0.000 1.259 73 L HN 0.792 nan 8.230 nan 0.000 0.418 74 T N 4.995 119.434 114.554 -0.192 0.000 2.912 74 T HA 0.674 5.024 4.350 0.000 0.000 0.299 74 T C -0.812 173.794 174.700 -0.157 0.000 1.052 74 T CA -0.485 61.554 62.100 -0.101 0.000 0.996 74 T CB 0.815 69.624 68.868 -0.099 0.000 1.070 74 T HN 0.497 nan 8.240 nan 0.000 0.465 75 I N 5.099 125.545 120.570 -0.207 0.000 2.359 75 I HA 0.226 4.396 4.170 0.000 0.000 0.284 75 I C 1.984 177.930 176.117 -0.284 0.000 1.018 75 I CA -0.870 60.191 61.300 -0.399 0.000 1.173 75 I CB 1.655 39.342 38.000 -0.521 0.000 1.326 75 I HN 0.966 nan 8.210 nan 0.000 0.462 76 T N 2.536 116.946 114.554 -0.241 0.000 2.592 76 T HA -0.271 4.079 4.350 0.000 0.000 0.267 76 T C 1.082 175.687 174.700 -0.159 0.000 1.060 76 T CA 1.223 63.224 62.100 -0.166 0.000 1.167 76 T CB -0.057 68.731 68.868 -0.132 0.000 0.863 76 T HN 0.600 nan 8.240 nan 0.000 0.431 77 R N 0.573 120.963 120.500 -0.184 0.000 2.507 77 R HA 0.522 4.862 4.340 0.000 0.000 0.298 77 R C -1.322 174.870 176.300 -0.181 0.000 1.087 77 R CA -0.561 55.450 56.100 -0.148 0.000 0.917 77 R CB 1.629 31.869 30.300 -0.101 0.000 1.173 77 R HN 0.181 nan 8.270 nan 0.000 0.472 78 V N 3.879 123.683 119.914 -0.185 0.000 2.901 78 V HA 0.007 4.127 4.120 0.000 0.000 0.307 78 V C 0.371 176.390 176.094 -0.126 0.000 1.084 78 V CA 0.516 62.686 62.300 -0.216 0.000 1.184 78 V CB 0.860 32.539 31.823 -0.239 0.000 0.941 78 V HN 0.712 nan 8.190 nan 0.000 0.493 79 E N 4.590 124.718 120.200 -0.120 0.000 2.277 79 E HA 0.337 4.687 4.350 0.000 0.000 0.266 79 E C -1.964 174.680 176.600 0.073 0.000 0.901 79 E CA -2.148 54.248 56.400 -0.006 0.000 0.782 79 E CB 1.515 31.221 29.700 0.010 0.000 1.228 79 E HN 0.246 nan 8.360 nan 0.000 0.424 80 P HA -0.234 nan 4.420 nan 0.000 0.218 80 P C 0.320 177.839 177.300 0.364 0.000 1.152 80 P CA 1.681 64.978 63.100 0.328 0.000 0.857 80 P CB 0.279 32.086 31.700 0.179 0.000 0.787 81 E N -1.842 118.484 120.200 0.210 0.000 2.403 81 E HA 0.019 4.369 4.350 0.000 0.000 0.188 81 E C 0.658 177.371 176.600 0.188 0.000 1.056 81 E CA 0.292 56.812 56.400 0.201 0.000 0.892 81 E CB -1.044 28.741 29.700 0.141 0.000 1.049 81 E HN 0.214 nan 8.360 nan 0.000 0.465 82 D N 0.018 120.474 120.400 0.094 0.000 2.333 82 D HA 0.042 4.682 4.640 0.000 0.000 0.208 82 D C -0.450 175.888 176.300 0.064 0.000 0.984 82 D CA 0.091 54.137 54.000 0.076 0.000 0.873 82 D CB -0.020 40.702 40.800 -0.131 0.000 0.935 82 D HN 0.190 nan 8.370 nan 0.000 0.521 83 F N 1.039 121.137 119.950 0.246 0.000 2.506 83 F HA 0.425 4.952 4.527 0.000 0.000 0.371 83 F C 0.973 176.887 175.800 0.191 0.000 1.078 83 F CA -0.126 58.017 58.000 0.239 0.000 1.195 83 F CB 0.519 39.608 39.000 0.149 0.000 1.099 83 F HN -0.147 nan 8.300 nan 0.000 0.548 84 A N 2.582 125.601 122.820 0.332 0.000 2.343 84 A HA 0.535 4.855 4.320 0.000 0.000 0.296 84 A C -1.604 176.009 177.584 0.049 0.000 1.020 84 A CA -1.094 51.009 52.037 0.109 0.000 0.579 84 A CB 0.281 19.251 19.000 -0.050 0.000 1.441 84 A HN 0.518 nan 8.150 nan 0.000 0.552 85 L N 0.067 121.241 121.223 -0.082 0.000 2.436 85 L HA 0.536 4.876 4.340 0.000 0.000 0.265 85 L C -1.034 175.618 176.870 -0.362 0.000 1.168 85 L CA -0.073 54.694 54.840 -0.122 0.000 0.815 85 L CB 0.521 42.503 42.059 -0.129 0.000 1.109 85 L HN 0.659 nan 8.230 nan 0.000 0.462 86 Y N 1.104 121.336 120.300 -0.113 0.000 2.386 86 Y HA 0.465 5.016 4.550 0.000 0.000 0.334 86 Y C -0.948 174.965 175.900 0.023 0.000 1.002 86 Y CA -0.603 57.495 58.100 -0.004 0.000 1.068 86 Y CB 1.522 39.827 38.460 -0.259 0.000 1.203 86 Y HN 0.248 nan 8.280 nan 0.000 0.443 87 Y N 1.872 122.429 120.300 0.428 0.000 2.409 87 Y HA 0.578 5.128 4.550 0.000 0.000 0.343 87 Y C 0.321 176.362 175.900 0.234 0.000 0.973 87 Y CA -1.545 56.768 58.100 0.355 0.000 1.064 87 Y CB 1.181 39.852 38.460 0.352 0.000 1.207 87 Y HN 0.741 nan 8.280 nan 0.000 0.452 88 c N 1.459 120.061 118.600 0.004 0.000 2.345 88 c HA 0.867 5.437 4.570 0.000 0.000 0.369 88 c C -0.455 173.514 174.090 -0.202 0.000 1.273 88 c CA -0.463 55.502 56.329 -0.607 0.000 2.310 88 c CB 1.387 43.137 42.510 -1.266 0.000 2.219 88 c HN 0.932 nan 8.230 nan 0.000 0.587 89 Q N 0.024 119.634 119.800 -0.317 0.000 2.545 89 Q HA 0.511 4.851 4.340 0.000 0.000 0.273 89 Q C -2.235 173.612 176.000 -0.255 0.000 0.975 89 Q CA -0.384 55.257 55.803 -0.270 0.000 0.876 89 Q CB 2.287 30.829 28.738 -0.326 0.000 1.472 89 Q HN 0.783 nan 8.270 nan 0.000 0.389 90 V N 3.954 123.698 119.914 -0.283 0.000 2.483 90 V HA 0.617 4.737 4.120 0.000 0.000 0.295 90 V C -0.951 174.946 176.094 -0.328 0.000 1.035 90 V CA -0.363 61.722 62.300 -0.359 0.000 0.896 90 V CB 1.064 32.684 31.823 -0.338 0.000 0.986 90 V HN 0.711 nan 8.190 nan 0.000 0.447 91 Y N 1.108 121.195 120.300 -0.354 0.000 2.638 91 Y HA 0.936 5.486 4.550 0.000 0.000 0.339 91 Y C 0.096 175.641 175.900 -0.592 0.000 1.084 91 Y CA -1.018 56.784 58.100 -0.496 0.000 1.068 91 Y CB 1.424 39.792 38.460 -0.153 0.000 1.294 91 Y HN 1.160 nan 8.280 nan 0.000 0.480 92 G N 0.141 108.463 108.800 -0.796 0.000 2.767 92 G HA2 0.382 4.342 3.960 0.000 0.000 0.686 92 G HA3 0.382 4.342 3.960 0.000 0.000 0.686 92 G C 0.073 174.709 174.900 -0.440 0.000 1.213 92 G CA -0.162 44.693 45.100 -0.408 0.000 0.803 92 G HN 2.609 nan 8.290 nan 0.000 0.603 93 A N 0.916 123.648 122.820 -0.146 0.000 2.475 93 A HA 0.280 4.600 4.320 0.000 0.000 0.295 93 A C 1.901 179.444 177.584 -0.069 0.000 1.457 93 A CA 1.792 53.789 52.037 -0.066 0.000 0.734 93 A CB -1.626 17.324 19.000 -0.084 0.000 1.118 93 A HN 2.733 nan 8.150 nan 0.000 0.400 94 S N -2.321 113.426 115.700 0.078 0.000 3.017 94 S HA -0.232 4.238 4.470 0.000 0.000 0.283 94 S C 0.532 175.142 174.600 0.017 0.000 1.304 94 S CA 1.521 59.800 58.200 0.131 0.000 1.224 94 S CB -1.549 61.693 63.200 0.070 0.000 1.480 94 S HN 1.975 nan 8.310 nan 0.000 0.698 95 S N 1.207 116.752 115.700 -0.259 0.000 2.497 95 S HA 0.480 4.950 4.470 0.000 0.000 0.176 95 S C -0.799 173.530 174.600 -0.451 0.000 1.445 95 S CA -0.407 57.629 58.200 -0.274 0.000 1.092 95 S CB -0.038 63.000 63.200 -0.270 0.000 1.216 95 S HN 0.404 nan 8.310 nan 0.000 0.486 96 Y N 1.125 121.395 120.300 -0.051 0.000 2.402 96 Y HA 0.571 5.121 4.550 0.000 0.000 0.332 96 Y C 0.656 176.515 175.900 -0.068 0.000 0.960 96 Y CA -0.615 57.442 58.100 -0.072 0.000 1.228 96 Y CB 1.535 39.981 38.460 -0.024 0.000 1.120 96 Y HN 0.250 nan 8.280 nan 0.000 0.491 97 T N 3.888 118.407 114.554 -0.058 0.000 2.916 97 T HA 0.692 5.042 4.350 0.000 0.000 0.305 97 T C -1.259 173.390 174.700 -0.084 0.000 1.119 97 T CA -0.560 61.552 62.100 0.020 0.000 1.008 97 T CB 0.592 69.454 68.868 -0.010 0.000 1.129 97 T HN 0.233 nan 8.240 nan 0.000 0.480 98 F N 1.299 121.245 119.950 -0.007 0.000 2.483 98 F HA 0.720 5.247 4.527 0.000 0.000 0.329 98 F C 1.264 177.086 175.800 0.037 0.000 1.064 98 F CA -0.481 57.520 58.000 0.001 0.000 0.986 98 F CB 1.351 40.318 39.000 -0.055 0.000 1.218 98 F HN 0.709 nan 8.300 nan 0.000 0.484 99 G N 0.132 109.107 108.800 0.292 0.000 2.580 99 G HA2 0.315 4.275 3.960 0.000 0.000 0.278 99 G HA3 0.315 4.275 3.960 0.000 0.000 0.278 99 G C 0.315 175.409 174.900 0.323 0.000 1.212 99 G CA -0.435 44.802 45.100 0.228 0.000 0.939 99 G HN 0.612 nan 8.290 nan 0.000 0.513 100 Q N -0.416 119.532 119.800 0.247 0.000 2.331 100 Q HA 0.259 4.599 4.340 0.000 0.000 0.203 100 Q C 0.797 176.950 176.000 0.256 0.000 0.944 100 Q CA 1.016 56.965 55.803 0.244 0.000 0.892 100 Q CB -0.037 28.795 28.738 0.156 0.000 0.983 100 Q HN 1.832 nan 8.270 nan 0.000 0.482 101 G N 0.232 109.142 108.800 0.183 0.000 2.770 101 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 101 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 101 G C -1.034 173.893 174.900 0.045 0.000 1.180 101 G CA -0.320 44.730 45.100 -0.083 0.000 0.767 101 G HN 0.153 nan 8.290 nan 0.000 0.646 102 T N 1.981 116.604 114.554 0.116 0.000 2.812 102 T HA 0.551 4.901 4.350 0.000 0.000 0.282 102 T C 0.181 175.047 174.700 0.277 0.000 0.990 102 T CA -0.582 61.671 62.100 0.255 0.000 0.960 102 T CB 1.658 70.813 68.868 0.479 0.000 0.948 102 T HN 0.685 nan 8.240 nan 0.000 0.438 103 K N 3.632 124.160 120.400 0.213 0.000 2.264 103 K HA 0.398 4.718 4.320 0.000 0.000 0.277 103 K C -0.669 176.110 176.600 0.299 0.000 1.067 103 K CA -0.800 55.627 56.287 0.232 0.000 0.900 103 K CB 0.406 32.996 32.500 0.151 0.000 1.124 103 K HN 0.334 nan 8.250 nan 0.000 0.469 104 L N 5.251 126.733 121.223 0.431 0.000 2.312 104 L HA 0.233 4.573 4.340 0.000 0.000 0.287 104 L C -0.407 176.782 176.870 0.531 0.000 1.091 104 L CA 0.390 55.479 54.840 0.415 0.000 0.846 104 L CB 0.559 42.901 42.059 0.472 0.000 1.219 104 L HN 0.682 nan 8.230 nan 0.000 0.439 105 E N 5.048 125.536 120.200 0.480 0.000 2.212 105 E HA 0.299 4.649 4.350 0.000 0.000 0.270 105 E C -0.871 175.953 176.600 0.373 0.000 0.956 105 E CA -1.030 55.641 56.400 0.451 0.000 0.825 105 E CB 1.374 31.274 29.700 0.332 0.000 1.167 105 E HN 0.652 nan 8.360 nan 0.000 0.400 106 R N 2.980 123.332 120.500 -0.247 0.000 2.347 106 R HA 0.093 4.433 4.340 0.000 0.000 0.304 106 R C -0.119 176.121 176.300 -0.100 0.000 1.072 106 R CA -0.125 55.618 56.100 -0.596 0.000 0.980 106 R CB 0.621 30.248 30.300 -1.122 0.000 0.986 106 R HN 0.367 nan 8.270 nan 0.000 0.448 107 K N 3.990 124.381 120.400 -0.015 0.000 2.201 107 K HA 0.209 4.529 4.320 0.000 0.000 0.278 107 K C -0.693 175.736 176.600 -0.286 0.000 1.027 107 K CA -0.657 55.614 56.287 -0.026 0.000 0.909 107 K CB 0.692 33.247 32.500 0.092 0.000 1.062 107 K HN 0.743 nan 8.250 nan 0.000 0.465 108 R N 0.498 120.611 120.500 -0.645 0.000 2.885 108 R HA 0.408 4.748 4.340 0.000 0.000 0.260 108 R C -1.136 174.922 176.300 -0.404 0.000 1.107 108 R CA -0.873 54.912 56.100 -0.526 0.000 0.978 108 R CB 0.370 30.303 30.300 -0.612 0.000 1.227 108 R HN 0.316 nan 8.270 nan 0.000 0.473 109 T N 0.969 115.393 114.554 -0.216 0.000 2.907 109 T HA 0.229 4.579 4.350 0.000 0.000 0.298 109 T C 0.290 174.993 174.700 0.005 0.000 1.017 109 T CA -0.658 61.399 62.100 -0.072 0.000 1.118 109 T CB 0.857 69.701 68.868 -0.040 0.000 0.948 109 T HN 0.358 nan 8.240 nan 0.000 0.531 110 V N 1.937 121.920 119.914 0.115 0.000 2.872 110 V HA 0.251 4.371 4.120 0.000 0.000 0.302 110 V C 0.633 176.848 176.094 0.200 0.000 1.166 110 V CA 0.213 62.645 62.300 0.220 0.000 1.298 110 V CB -0.342 31.562 31.823 0.135 0.000 0.894 110 V HN 1.119 nan 8.190 nan 0.000 0.509 111 A N 4.392 127.405 122.820 0.323 0.000 2.414 111 A HA 0.786 5.106 4.320 0.000 0.000 0.286 111 A C -0.035 177.747 177.584 0.330 0.000 1.073 111 A CA -0.081 52.108 52.037 0.254 0.000 0.727 111 A CB 1.138 20.255 19.000 0.194 0.000 1.215 111 A HN 1.522 nan 8.150 nan 0.000 0.430 112 A N 4.608 127.571 122.820 0.238 0.000 2.477 112 A HA 0.624 4.944 4.320 0.000 0.000 0.246 112 A C -2.090 175.551 177.584 0.096 0.000 1.078 112 A CA -0.908 51.259 52.037 0.216 0.000 0.770 112 A CB -0.346 18.737 19.000 0.138 0.000 1.011 112 A HN 0.593 nan 8.150 nan 0.000 0.494 113 P HA 0.204 nan 4.420 nan 0.000 0.278 113 P C -0.610 176.625 177.300 -0.108 0.000 1.238 113 P CA -0.296 62.749 63.100 -0.091 0.000 0.794 113 P CB 1.168 32.612 31.700 -0.427 0.000 0.955 114 S N 1.547 117.155 115.700 -0.154 0.000 2.955 114 S HA 0.191 4.661 4.470 0.000 0.000 0.294 114 S C 0.405 174.722 174.600 -0.472 0.000 1.198 114 S CA -0.595 57.468 58.200 -0.228 0.000 1.008 114 S CB -0.516 62.522 63.200 -0.270 0.000 1.279 114 S HN 0.206 nan 8.310 nan 0.000 0.508 115 V N 5.094 124.896 119.914 -0.187 0.000 2.485 115 V HA 0.237 4.357 4.120 0.000 0.000 0.287 115 V C 0.009 176.241 176.094 0.231 0.000 1.022 115 V CA 0.464 62.693 62.300 -0.119 0.000 1.067 115 V CB -0.620 31.151 31.823 -0.086 0.000 0.967 115 V HN 0.671 nan 8.190 nan 0.000 0.479 116 F N 4.474 124.348 119.950 -0.126 0.000 2.593 116 F HA 0.698 5.225 4.527 0.000 0.000 0.320 116 F C -0.064 175.584 175.800 -0.254 0.000 1.060 116 F CA -1.171 56.695 58.000 -0.223 0.000 0.940 116 F CB 2.550 41.380 39.000 -0.284 0.000 1.268 116 F HN 0.322 nan 8.300 nan 0.000 0.475 117 I N 2.088 122.546 120.570 -0.186 0.000 2.548 117 I HA 0.401 4.571 4.170 0.000 0.000 0.287 117 I C -1.727 174.133 176.117 -0.427 0.000 1.103 117 I CA -0.370 60.837 61.300 -0.156 0.000 1.049 117 I CB 1.314 39.313 38.000 -0.002 0.000 1.232 117 I HN 0.376 nan 8.210 nan 0.000 0.429 118 F N 7.829 127.712 119.950 -0.112 0.000 2.425 118 F HA 0.647 5.175 4.527 0.000 0.000 0.331 118 F C -2.198 173.353 175.800 -0.416 0.000 1.085 118 F CA -2.152 55.722 58.000 -0.210 0.000 1.028 118 F CB 0.996 39.948 39.000 -0.080 0.000 1.177 118 F HN 0.263 nan 8.300 nan 0.000 0.487 119 P HA 0.245 nan 4.420 nan 0.000 0.286 119 P C -2.603 174.683 177.300 -0.023 0.000 1.261 119 P CA -1.614 61.368 63.100 -0.196 0.000 0.821 119 P CB 0.350 32.063 31.700 0.023 0.000 1.013 120 P HA 0.014 nan 4.420 nan 0.000 0.271 120 P C -0.241 177.023 177.300 -0.059 0.000 1.233 120 P CA 0.083 63.102 63.100 -0.135 0.000 0.764 120 P CB 0.175 31.657 31.700 -0.365 0.000 0.825 121 S N 2.060 117.730 115.700 -0.049 0.000 2.563 121 S HA -0.079 4.391 4.470 0.000 0.000 0.294 121 S C 0.990 175.583 174.600 -0.011 0.000 1.279 121 S CA 0.160 58.350 58.200 -0.018 0.000 1.069 121 S CB -0.070 63.110 63.200 -0.033 0.000 0.828 121 S HN 0.503 nan 8.310 nan 0.000 0.497 122 D N 3.005 123.420 120.400 0.025 0.000 2.133 122 D HA -0.280 4.360 4.640 0.000 0.000 0.192 122 D C 1.397 177.707 176.300 0.017 0.000 1.001 122 D CA 2.003 56.027 54.000 0.039 0.000 0.844 122 D CB -0.581 40.251 40.800 0.053 0.000 0.944 122 D HN 0.837 nan 8.370 nan 0.000 0.447 123 E N -0.086 120.118 120.200 0.006 0.000 2.171 123 E HA -0.296 4.054 4.350 0.000 0.000 0.197 123 E C 2.131 178.724 176.600 -0.012 0.000 0.997 123 E CA 1.247 57.645 56.400 -0.002 0.000 0.810 123 E CB -0.201 29.495 29.700 -0.007 0.000 0.738 123 E HN 0.542 nan 8.360 nan 0.000 0.467 124 Q N 0.578 120.361 119.800 -0.028 0.000 2.096 124 Q HA -0.102 4.238 4.340 0.000 0.000 0.197 124 Q C 2.279 178.253 176.000 -0.044 0.000 0.964 124 Q CA 0.481 56.256 55.803 -0.046 0.000 0.838 124 Q CB 0.112 28.805 28.738 -0.075 0.000 0.906 124 Q HN 0.276 nan 8.270 nan 0.000 0.444 125 L N 1.371 122.570 121.223 -0.040 0.000 1.990 125 L HA -0.269 4.071 4.340 0.000 0.000 0.213 125 L C 2.589 179.472 176.870 0.021 0.000 1.072 125 L CA 2.145 56.978 54.840 -0.011 0.000 0.755 125 L CB -0.798 41.291 42.059 0.050 0.000 0.889 125 L HN 0.280 nan 8.230 nan 0.000 0.432 126 K N -0.340 120.074 120.400 0.024 0.000 2.281 126 K HA -0.110 4.210 4.320 0.000 0.000 0.203 126 K C 1.943 178.550 176.600 0.013 0.000 1.046 126 K CA 1.642 57.944 56.287 0.025 0.000 0.938 126 K CB -0.355 32.158 32.500 0.022 0.000 0.737 126 K HN 0.121 nan 8.250 nan 0.000 0.458 127 S N 0.302 116.003 115.700 0.001 0.000 2.368 127 S HA 0.010 4.480 4.470 0.000 0.000 0.224 127 S C 1.485 176.084 174.600 -0.002 0.000 1.029 127 S CA 1.212 59.409 58.200 -0.005 0.000 0.988 127 S CB -0.088 63.103 63.200 -0.016 0.000 0.838 127 S HN 0.767 nan 8.310 nan 0.000 0.462 128 G N 0.633 109.432 108.800 -0.002 0.000 2.321 128 G HA2 -0.060 3.900 3.960 0.000 0.000 0.174 128 G HA3 -0.060 3.900 3.960 0.000 0.000 0.174 128 G C 0.089 174.986 174.900 -0.006 0.000 1.008 128 G CA -0.038 45.064 45.100 0.004 0.000 0.739 128 G HN 0.803 nan 8.290 nan 0.000 0.502 129 T N -2.316 112.222 114.554 -0.027 0.000 2.864 129 T HA 0.928 5.278 4.350 0.000 0.000 0.299 129 T C -0.687 173.951 174.700 -0.103 0.000 1.166 129 T CA 0.083 62.152 62.100 -0.052 0.000 1.007 129 T CB 2.297 71.132 68.868 -0.056 0.000 1.219 129 T HN 1.845 nan 8.240 nan 0.000 0.506 130 A N 1.079 123.807 122.820 -0.153 0.000 2.408 130 A HA 0.761 5.081 4.320 0.000 0.000 0.295 130 A C -0.554 176.864 177.584 -0.276 0.000 1.040 130 A CA -0.798 51.065 52.037 -0.290 0.000 0.707 130 A CB 1.613 20.317 19.000 -0.492 0.000 1.235 130 A HN 0.851 nan 8.150 nan 0.000 0.418 131 S N 0.913 116.454 115.700 -0.265 0.000 2.552 131 S HA 0.584 5.054 4.470 0.000 0.000 0.314 131 S C -0.652 173.812 174.600 -0.227 0.000 1.099 131 S CA -0.486 57.577 58.200 -0.228 0.000 1.070 131 S CB 1.499 64.608 63.200 -0.151 0.000 0.998 131 S HN 0.694 nan 8.310 nan 0.000 0.474 132 V N 4.057 123.802 119.914 -0.282 0.000 2.357 132 V HA 0.440 4.560 4.120 0.000 0.000 0.284 132 V C -0.345 175.719 176.094 -0.049 0.000 1.018 132 V CA -0.660 61.515 62.300 -0.209 0.000 0.841 132 V CB 1.438 33.058 31.823 -0.338 0.000 0.991 132 V HN 0.681 nan 8.190 nan 0.000 0.437 133 V N 3.967 123.985 119.914 0.172 0.000 2.398 133 V HA 0.345 4.465 4.120 0.000 0.000 0.286 133 V C 0.031 176.408 176.094 0.472 0.000 1.026 133 V CA -0.489 62.012 62.300 0.336 0.000 0.868 133 V CB 1.675 33.625 31.823 0.211 0.000 0.982 133 V HN 0.972 nan 8.190 nan 0.000 0.443 134 c N 7.630 126.508 118.600 0.463 0.000 2.251 134 c HA 0.698 5.269 4.570 0.000 0.000 0.323 134 c C -0.267 173.879 174.090 0.094 0.000 1.241 134 c CA -0.703 55.716 56.329 0.149 0.000 1.601 134 c CB -0.193 42.124 42.510 -0.322 0.000 2.251 134 c HN 0.818 nan 8.230 nan 0.000 0.488 135 L N 7.436 128.731 121.223 0.120 0.000 2.275 135 L HA 0.740 5.080 4.340 0.000 0.000 0.288 135 L C -1.126 175.676 176.870 -0.114 0.000 1.046 135 L CA 0.073 54.949 54.840 0.061 0.000 0.805 135 L CB 0.968 43.137 42.059 0.183 0.000 1.193 135 L HN 0.499 nan 8.230 nan 0.000 0.426 136 L N 5.249 126.410 121.223 -0.104 0.000 2.298 136 L HA 0.521 4.861 4.340 0.000 0.000 0.284 136 L C -0.274 176.595 176.870 -0.003 0.000 1.013 136 L CA -0.024 54.710 54.840 -0.176 0.000 0.824 136 L CB 0.992 42.852 42.059 -0.331 0.000 1.221 136 L HN 0.724 nan 8.230 nan 0.000 0.418 137 N N 1.816 120.449 118.700 -0.113 0.000 2.405 137 N HA 0.354 5.094 4.740 0.000 0.000 0.299 137 N C -0.434 175.118 175.510 0.071 0.000 1.075 137 N CA -0.417 52.609 53.050 -0.040 0.000 0.884 137 N CB 0.828 39.178 38.487 -0.229 0.000 1.194 137 N HN 0.447 nan 8.380 nan 0.000 0.491 138 N N 1.083 119.803 118.700 0.034 0.000 2.678 138 N HA -0.230 4.510 4.740 0.000 0.000 0.268 138 N C -1.364 174.180 175.510 0.056 0.000 1.010 138 N CA 1.042 54.080 53.050 -0.020 0.000 0.784 138 N CB -1.300 37.172 38.487 -0.024 0.000 0.905 138 N HN 0.431 nan 8.380 nan 0.000 0.552 139 F N -1.673 118.252 119.950 -0.041 0.000 2.585 139 F HA 0.875 5.402 4.527 0.000 0.000 0.350 139 F C -0.174 175.731 175.800 0.176 0.000 1.074 139 F CA -1.529 56.443 58.000 -0.047 0.000 1.032 139 F CB 1.148 39.913 39.000 -0.391 0.000 1.330 139 F HN 0.043 nan 8.300 nan 0.000 0.495 140 Y N 0.856 121.341 120.300 0.309 0.000 2.457 140 Y HA 0.390 4.940 4.550 0.000 0.000 0.322 140 Y C -3.013 173.173 175.900 0.477 0.000 1.218 140 Y CA -2.208 56.088 58.100 0.326 0.000 1.116 140 Y CB 1.673 40.224 38.460 0.153 0.000 1.335 140 Y HN 0.549 nan 8.280 nan 0.000 0.452 141 P HA 0.080 nan 4.420 nan 0.000 0.280 141 P C 0.148 177.299 177.300 -0.247 0.000 1.278 141 P CA 0.145 62.786 63.100 -0.764 0.000 0.787 141 P CB 1.015 32.425 31.700 -0.483 0.000 1.163 142 R N 0.815 120.983 120.500 -0.553 0.000 2.080 142 R HA -0.134 4.206 4.340 0.000 0.000 0.236 142 R C 0.820 177.038 176.300 -0.137 0.000 1.137 142 R CA 1.561 57.237 56.100 -0.706 0.000 0.943 142 R CB -1.382 28.291 30.300 -1.045 0.000 0.846 142 R HN 0.536 nan 8.270 nan 0.000 0.431 143 E N 0.867 121.012 120.200 -0.090 0.000 2.376 143 E HA 0.345 4.695 4.350 0.000 0.000 0.266 143 E C -0.603 176.057 176.600 0.101 0.000 1.009 143 E CA 0.442 56.843 56.400 0.001 0.000 0.902 143 E CB 0.991 30.669 29.700 -0.035 0.000 0.972 143 E HN 0.395 nan 8.360 nan 0.000 0.439 144 A N 2.826 125.669 122.820 0.038 0.000 2.525 144 A HA 0.751 5.071 4.320 0.000 0.000 0.291 144 A C -1.101 176.448 177.584 -0.059 0.000 1.268 144 A CA -0.978 51.037 52.037 -0.036 0.000 0.712 144 A CB 1.381 20.212 19.000 -0.281 0.000 1.320 144 A HN 0.499 nan 8.150 nan 0.000 0.456 145 K N 0.054 120.394 120.400 -0.100 0.000 2.729 145 K HA 0.423 4.743 4.320 0.000 0.000 0.269 145 K C -1.775 174.751 176.600 -0.122 0.000 1.065 145 K CA -0.282 55.956 56.287 -0.082 0.000 1.000 145 K CB 1.955 34.422 32.500 -0.054 0.000 1.283 145 K HN 0.501 nan 8.250 nan 0.000 0.491 146 V N 3.073 122.907 119.914 -0.134 0.000 2.333 146 V HA 0.296 4.416 4.120 0.000 0.000 0.274 146 V C -1.059 174.924 176.094 -0.185 0.000 1.028 146 V CA -0.085 62.087 62.300 -0.214 0.000 0.851 146 V CB 1.315 32.983 31.823 -0.258 0.000 1.000 146 V HN 0.688 nan 8.190 nan 0.000 0.456 147 Q N 6.659 126.346 119.800 -0.189 0.000 2.368 147 Q HA 0.395 4.735 4.340 0.000 0.000 0.263 147 Q C -1.207 174.738 176.000 -0.093 0.000 1.009 147 Q CA -0.227 55.527 55.803 -0.081 0.000 0.818 147 Q CB 1.030 29.749 28.738 -0.031 0.000 1.239 147 Q HN 0.780 nan 8.270 nan 0.000 0.464 148 W N 3.510 124.822 121.300 0.020 0.000 2.170 148 W HA 0.313 4.973 4.660 0.000 0.000 0.336 148 W C 0.255 176.800 176.519 0.044 0.000 1.283 148 W CA -0.224 57.143 57.345 0.037 0.000 1.224 148 W CB 0.856 30.333 29.460 0.028 0.000 1.132 148 W HN 0.222 nan 8.180 nan 0.000 0.571 149 K N 3.347 123.965 120.400 0.364 0.000 2.579 149 K HA 0.263 4.583 4.320 0.000 0.000 0.225 149 K C -1.198 175.571 176.600 0.281 0.000 0.992 149 K CA -0.729 55.700 56.287 0.236 0.000 1.018 149 K CB 1.055 33.647 32.500 0.153 0.000 1.249 149 K HN 0.193 nan 8.250 nan 0.000 0.489 150 V N 2.687 122.734 119.914 0.221 0.000 2.387 150 V HA -0.014 4.106 4.120 0.000 0.000 0.260 150 V C 0.543 176.683 176.094 0.077 0.000 1.054 150 V CA -0.169 62.265 62.300 0.223 0.000 0.967 150 V CB -0.023 31.826 31.823 0.043 0.000 1.036 150 V HN 0.773 nan 8.190 nan 0.000 0.481 151 D N 4.969 125.400 120.400 0.052 0.000 2.697 151 D HA -0.231 4.409 4.640 0.000 0.000 0.235 151 D C 0.335 176.649 176.300 0.023 0.000 1.167 151 D CA 0.984 54.965 54.000 -0.032 0.000 0.656 151 D CB -1.022 39.783 40.800 0.008 0.000 1.025 151 D HN 0.898 nan 8.370 nan 0.000 0.419 152 N N -1.849 116.876 118.700 0.040 0.000 2.663 152 N HA -0.100 4.640 4.740 0.000 0.000 0.263 152 N C -0.681 174.857 175.510 0.047 0.000 1.109 152 N CA 1.272 54.346 53.050 0.041 0.000 0.701 152 N CB -1.494 37.007 38.487 0.023 0.000 0.879 152 N HN 0.701 nan 8.380 nan 0.000 0.550 153 A N 0.314 123.170 122.820 0.059 0.000 2.555 153 A HA 0.515 4.835 4.320 0.000 0.000 0.297 153 A C -0.238 177.386 177.584 0.067 0.000 1.060 153 A CA -0.709 51.359 52.037 0.053 0.000 0.710 153 A CB 1.201 20.223 19.000 0.037 0.000 1.282 153 A HN 0.292 nan 8.150 nan 0.000 0.399 154 L N 2.921 124.178 121.223 0.058 0.000 2.448 154 L HA 0.153 4.493 4.340 0.000 0.000 0.278 154 L C 0.919 177.831 176.870 0.069 0.000 1.201 154 L CA -0.001 54.878 54.840 0.066 0.000 1.036 154 L CB -0.046 42.043 42.059 0.049 0.000 1.325 154 L HN 0.940 nan 8.230 nan 0.000 0.441 155 Q N 2.629 122.485 119.800 0.094 0.000 2.651 155 Q HA 0.209 4.549 4.340 0.000 0.000 0.224 155 Q C -0.412 175.637 176.000 0.080 0.000 1.094 155 Q CA 0.226 56.076 55.803 0.078 0.000 1.018 155 Q CB 1.015 29.811 28.738 0.097 0.000 1.292 155 Q HN 0.605 nan 8.270 nan 0.000 0.588 156 S N -1.094 114.637 115.700 0.053 0.000 2.627 156 S HA 0.440 4.910 4.470 0.000 0.000 0.268 156 S C -0.167 174.450 174.600 0.028 0.000 1.130 156 S CA 0.125 58.356 58.200 0.052 0.000 0.819 156 S CB 0.669 63.895 63.200 0.044 0.000 1.100 156 S HN 1.275 nan 8.310 nan 0.000 0.465 157 G N 1.999 110.818 108.800 0.032 0.000 2.360 157 G HA2 -0.322 3.638 3.960 0.000 0.000 0.302 157 G HA3 -0.322 3.638 3.960 0.000 0.000 0.302 157 G C 0.203 175.104 174.900 0.001 0.000 0.985 157 G CA 1.702 46.813 45.100 0.019 0.000 0.767 157 G HN 1.522 nan 8.290 nan 0.000 0.513 158 N N -1.537 117.154 118.700 -0.015 0.000 2.184 158 N HA 0.300 5.040 4.740 0.000 0.000 0.234 158 N C 0.299 175.761 175.510 -0.079 0.000 1.282 158 N CA 0.570 53.590 53.050 -0.050 0.000 0.877 158 N CB 0.626 39.069 38.487 -0.073 0.000 1.184 158 N HN 0.460 nan 8.380 nan 0.000 0.510 159 S N -0.734 114.945 115.700 -0.035 0.000 2.536 159 S HA 0.555 5.025 4.470 0.000 0.000 0.298 159 S C -0.844 173.790 174.600 0.057 0.000 1.083 159 S CA -0.788 57.404 58.200 -0.013 0.000 0.995 159 S CB 2.043 65.270 63.200 0.045 0.000 1.058 159 S HN 0.189 nan 8.310 nan 0.000 0.488 160 Q N 0.824 120.664 119.800 0.068 0.000 2.337 160 Q HA 0.439 4.779 4.340 0.000 0.000 0.270 160 Q C -0.769 175.288 176.000 0.094 0.000 1.043 160 Q CA -0.565 55.279 55.803 0.068 0.000 0.794 160 Q CB 2.553 31.312 28.738 0.035 0.000 1.281 160 Q HN 0.744 nan 8.270 nan 0.000 0.446 161 E N 0.545 120.795 120.200 0.084 0.000 2.561 161 E HA 0.596 4.946 4.350 0.000 0.000 0.254 161 E C -0.773 175.866 176.600 0.064 0.000 1.213 161 E CA -0.508 55.941 56.400 0.081 0.000 0.995 161 E CB 1.409 31.149 29.700 0.066 0.000 1.233 161 E HN 0.325 nan 8.360 nan 0.000 0.556 162 S N 0.011 115.750 115.700 0.066 0.000 2.551 162 S HA 0.208 4.678 4.470 0.000 0.000 0.325 162 S C -1.827 172.816 174.600 0.071 0.000 0.963 162 S CA -0.679 57.556 58.200 0.058 0.000 0.876 162 S CB 0.422 63.652 63.200 0.050 0.000 1.132 162 S HN 0.207 nan 8.310 nan 0.000 0.458 163 V N 4.437 124.393 119.914 0.069 0.000 2.555 163 V HA 0.681 4.801 4.120 0.000 0.000 0.302 163 V C 0.988 177.130 176.094 0.080 0.000 1.038 163 V CA -0.473 61.881 62.300 0.089 0.000 0.887 163 V CB 1.773 33.649 31.823 0.088 0.000 0.991 163 V HN 0.975 nan 8.190 nan 0.000 0.434 164 T N 1.120 115.720 114.554 0.077 0.000 2.754 164 T HA 0.407 4.757 4.350 0.000 0.000 0.286 164 T C -0.073 174.678 174.700 0.084 0.000 0.997 164 T CA -0.705 61.424 62.100 0.049 0.000 0.982 164 T CB 0.747 69.619 68.868 0.005 0.000 1.027 164 T HN 0.686 nan 8.240 nan 0.000 0.529 165 E N 0.719 120.938 120.200 0.031 0.000 2.331 165 E HA 0.118 4.468 4.350 0.000 0.000 0.272 165 E C 0.056 176.575 176.600 -0.135 0.000 1.036 165 E CA -0.517 55.901 56.400 0.030 0.000 0.864 165 E CB 0.790 30.496 29.700 0.009 0.000 1.035 165 E HN 0.648 nan 8.360 nan 0.000 0.408 166 Q N 2.418 122.023 119.800 -0.324 0.000 2.658 166 Q HA -0.189 4.151 4.340 0.000 0.000 0.367 166 Q C -0.183 175.587 176.000 -0.382 0.000 1.107 166 Q CA 0.553 55.899 55.803 -0.761 0.000 1.128 166 Q CB 0.440 28.771 28.738 -0.678 0.000 1.099 166 Q HN 0.431 nan 8.270 nan 0.000 0.418 167 D N 1.643 121.821 120.400 -0.369 0.000 2.389 167 D HA -0.034 4.606 4.640 0.000 0.000 0.247 167 D C 0.725 176.911 176.300 -0.190 0.000 1.128 167 D CA 0.561 54.427 54.000 -0.222 0.000 0.884 167 D CB 1.019 41.704 40.800 -0.193 0.000 1.194 167 D HN 0.723 nan 8.370 nan 0.000 0.441 168 S N 3.896 119.519 115.700 -0.129 0.000 2.382 168 S HA -0.186 4.284 4.470 0.000 0.000 0.228 168 S C 1.482 176.019 174.600 -0.105 0.000 1.027 168 S CA 0.872 59.011 58.200 -0.102 0.000 0.991 168 S CB 0.092 63.256 63.200 -0.059 0.000 0.823 168 S HN 0.517 nan 8.310 nan 0.000 0.469 169 K N 1.721 122.062 120.400 -0.099 0.000 2.019 169 K HA 0.024 4.344 4.320 0.000 0.000 0.209 169 K C 1.916 178.449 176.600 -0.111 0.000 1.032 169 K CA 1.237 57.471 56.287 -0.088 0.000 0.947 169 K CB -0.331 32.129 32.500 -0.066 0.000 0.757 169 K HN 0.526 nan 8.250 nan 0.000 0.444 170 D N 0.528 120.857 120.400 -0.118 0.000 2.363 170 D HA -0.034 4.606 4.640 0.000 0.000 0.220 170 D C -0.206 175.986 176.300 -0.180 0.000 0.994 170 D CA 0.418 54.341 54.000 -0.129 0.000 0.890 170 D CB 0.080 40.818 40.800 -0.103 0.000 0.906 170 D HN -0.047 nan 8.370 nan 0.000 0.530 171 S N -0.115 115.453 115.700 -0.220 0.000 3.682 171 S HA -0.141 4.329 4.470 0.000 0.000 0.354 171 S C 0.225 174.657 174.600 -0.280 0.000 1.034 171 S CA 0.974 59.002 58.200 -0.287 0.000 1.084 171 S CB -2.151 60.862 63.200 -0.312 0.000 0.903 171 S HN 0.796 nan 8.310 nan 0.000 0.470 172 T N -1.494 112.874 114.554 -0.311 0.000 2.916 172 T HA 0.772 5.122 4.350 0.000 0.000 0.292 172 T C -0.604 173.767 174.700 -0.548 0.000 1.055 172 T CA -0.828 61.099 62.100 -0.288 0.000 1.009 172 T CB 1.288 70.068 68.868 -0.147 0.000 1.118 172 T HN 0.119 nan 8.240 nan 0.000 0.497 173 Y N 0.085 120.086 120.300 -0.499 0.000 2.453 173 Y HA 0.661 5.211 4.550 0.000 0.000 0.326 173 Y C 0.583 175.905 175.900 -0.964 0.000 1.186 173 Y CA -0.847 56.851 58.100 -0.670 0.000 1.200 173 Y CB 2.080 40.108 38.460 -0.719 0.000 1.247 173 Y HN 0.725 nan 8.280 nan 0.000 0.482 174 S N 2.633 118.168 115.700 -0.276 0.000 2.672 174 S HA 0.476 4.946 4.470 0.000 0.000 0.291 174 S C -1.239 173.482 174.600 0.201 0.000 1.145 174 S CA -0.728 57.493 58.200 0.036 0.000 1.013 174 S CB 1.028 64.231 63.200 0.004 0.000 1.017 174 S HN 0.609 nan 8.310 nan 0.000 0.487 175 L N 2.506 123.980 121.223 0.418 0.000 2.352 175 L HA 0.869 5.209 4.340 0.000 0.000 0.269 175 L C -0.381 176.565 176.870 0.127 0.000 1.034 175 L CA -0.178 54.805 54.840 0.238 0.000 0.806 175 L CB 1.843 44.048 42.059 0.243 0.000 1.244 175 L HN 0.647 nan 8.230 nan 0.000 0.447 176 S N 2.073 117.833 115.700 0.099 0.000 2.673 176 S HA 0.315 4.785 4.470 0.000 0.000 0.256 176 S C -1.009 173.659 174.600 0.114 0.000 1.141 176 S CA -0.460 57.799 58.200 0.098 0.000 1.109 176 S CB 1.033 64.286 63.200 0.088 0.000 1.101 176 S HN 0.698 nan 8.310 nan 0.000 0.471 177 S N 3.407 119.194 115.700 0.145 0.000 2.475 177 S HA 0.640 5.110 4.470 0.000 0.000 0.281 177 S C -0.236 174.566 174.600 0.337 0.000 1.198 177 S CA -0.138 58.200 58.200 0.230 0.000 1.063 177 S CB 0.680 64.031 63.200 0.252 0.000 0.972 177 S HN 0.736 nan 8.310 nan 0.000 0.486 178 T N 5.422 120.109 114.554 0.222 0.000 2.771 178 T HA 0.413 4.763 4.350 0.000 0.000 0.281 178 T C -0.813 173.859 174.700 -0.046 0.000 0.982 178 T CA -0.428 61.738 62.100 0.109 0.000 0.978 178 T CB 0.997 69.883 68.868 0.030 0.000 0.930 178 T HN 0.458 nan 8.240 nan 0.000 0.447 179 L N 4.268 125.311 121.223 -0.301 0.000 2.255 179 L HA 0.451 4.791 4.340 0.000 0.000 0.289 179 L C -0.076 176.558 176.870 -0.394 0.000 1.046 179 L CA 0.095 54.562 54.840 -0.622 0.000 0.816 179 L CB 0.720 41.947 42.059 -1.387 0.000 1.197 179 L HN 0.614 nan 8.230 nan 0.000 0.427 180 T N 6.343 120.733 114.554 -0.274 0.000 2.756 180 T HA 0.650 5.000 4.350 0.000 0.000 0.290 180 T C -0.843 173.756 174.700 -0.168 0.000 0.985 180 T CA -0.427 61.559 62.100 -0.191 0.000 0.955 180 T CB 0.824 69.620 68.868 -0.120 0.000 0.930 180 T HN 0.278 nan 8.240 nan 0.000 0.451 181 L N 3.310 124.440 121.223 -0.154 0.000 2.513 181 L HA 0.457 4.797 4.340 0.000 0.000 0.261 181 L C 0.468 177.309 176.870 -0.048 0.000 0.945 181 L CA -0.610 54.178 54.840 -0.087 0.000 0.848 181 L CB 2.275 44.286 42.059 -0.080 0.000 1.334 181 L HN 0.833 nan 8.230 nan 0.000 0.407 182 S N 2.261 117.961 115.700 -0.001 0.000 2.576 182 S HA 0.102 4.572 4.470 0.000 0.000 0.272 182 S C 1.105 175.757 174.600 0.086 0.000 1.352 182 S CA 0.019 58.231 58.200 0.021 0.000 1.021 182 S CB 0.951 64.169 63.200 0.030 0.000 0.887 182 S HN 0.736 nan 8.310 nan 0.000 0.542 183 K N 1.041 121.494 120.400 0.088 0.000 2.209 183 K HA -0.119 4.201 4.320 0.000 0.000 0.204 183 K C 2.175 178.895 176.600 0.199 0.000 1.048 183 K CA 1.148 57.548 56.287 0.189 0.000 0.940 183 K CB -0.823 31.758 32.500 0.133 0.000 0.729 183 K HN 0.764 nan 8.250 nan 0.000 0.451 184 A N 1.790 124.683 122.820 0.122 0.000 1.851 184 A HA -0.219 4.101 4.320 0.000 0.000 0.216 184 A C 1.758 179.412 177.584 0.117 0.000 1.195 184 A CA 2.069 54.163 52.037 0.094 0.000 0.622 184 A CB -0.635 18.402 19.000 0.063 0.000 0.831 184 A HN 0.389 nan 8.150 nan 0.000 0.444 185 D N -2.167 118.319 120.400 0.142 0.000 2.224 185 D HA -0.096 4.544 4.640 0.000 0.000 0.205 185 D C 1.639 178.116 176.300 0.294 0.000 0.965 185 D CA 1.156 55.270 54.000 0.191 0.000 0.852 185 D CB -0.230 40.668 40.800 0.162 0.000 0.947 185 D HN 0.575 nan 8.370 nan 0.000 0.494 186 Y N 2.129 122.516 120.300 0.145 0.000 2.181 186 Y HA -0.129 4.421 4.550 0.000 0.000 0.288 186 Y C 0.752 176.798 175.900 0.243 0.000 1.146 186 Y CA 1.208 59.431 58.100 0.205 0.000 1.164 186 Y CB -0.038 38.491 38.460 0.116 0.000 0.982 186 Y HN -0.132 nan 8.280 nan 0.000 0.515 187 E N 1.065 121.290 120.200 0.042 0.000 2.232 187 E HA 0.078 4.428 4.350 0.000 0.000 0.296 187 E C 0.690 177.248 176.600 -0.070 0.000 1.372 187 E CA -0.060 56.282 56.400 -0.097 0.000 1.527 187 E CB 0.154 29.844 29.700 -0.017 0.000 1.424 187 E HN 0.413 nan 8.360 nan 0.000 0.485 188 K N 0.522 120.871 120.400 -0.084 0.000 2.645 188 K HA 0.057 4.377 4.320 0.000 0.000 0.203 188 K C -0.430 175.876 176.600 -0.489 0.000 1.653 188 K CA 0.013 56.154 56.287 -0.243 0.000 1.138 188 K CB 0.657 33.023 32.500 -0.223 0.000 1.515 188 K HN 0.218 nan 8.250 nan 0.000 0.592 189 H N 0.143 119.135 119.070 -0.131 0.000 2.622 189 H HA 0.326 4.882 4.556 0.000 0.000 0.363 189 H C 0.082 175.162 175.328 -0.415 0.000 1.151 189 H CA -0.747 55.171 56.048 -0.217 0.000 1.184 189 H CB 2.163 31.831 29.762 -0.156 0.000 1.643 189 H HN -0.119 nan 8.280 nan 0.000 0.531 190 K N 0.747 120.984 120.400 -0.271 0.000 1.980 190 K HA 0.087 4.407 4.320 0.000 0.000 0.208 190 K C 0.078 176.355 176.600 -0.538 0.000 1.043 190 K CA 0.883 56.963 56.287 -0.345 0.000 0.938 190 K CB 0.338 32.708 32.500 -0.218 0.000 0.724 190 K HN 0.163 nan 8.250 nan 0.000 0.438 191 V N 0.631 120.247 119.914 -0.497 0.000 2.850 191 V HA 0.276 4.396 4.120 0.000 0.000 0.315 191 V C -1.078 174.661 176.094 -0.593 0.000 1.064 191 V CA -0.846 61.139 62.300 -0.524 0.000 0.979 191 V CB 1.168 32.841 31.823 -0.249 0.000 1.039 191 V HN 0.101 nan 8.190 nan 0.000 0.452 192 Y N 0.718 120.921 120.300 -0.162 0.000 2.406 192 Y HA 0.789 5.339 4.550 0.000 0.000 0.340 192 Y C 0.224 176.276 175.900 0.253 0.000 0.975 192 Y CA -0.655 57.502 58.100 0.095 0.000 1.056 192 Y CB 2.026 40.644 38.460 0.263 0.000 1.210 192 Y HN 0.801 nan 8.280 nan 0.000 0.448 193 A N 1.167 124.261 122.820 0.456 0.000 2.430 193 A HA 0.807 5.127 4.320 0.000 0.000 0.300 193 A C -1.353 176.394 177.584 0.272 0.000 1.124 193 A CA -0.751 51.473 52.037 0.312 0.000 0.766 193 A CB 1.453 20.552 19.000 0.166 0.000 1.328 193 A HN 0.937 nan 8.150 nan 0.000 0.424 194 c N 1.239 119.834 118.600 -0.008 0.000 2.660 194 c HA 0.653 5.223 4.570 0.000 0.000 0.336 194 c C -0.534 173.391 174.090 -0.275 0.000 1.058 194 c CA -0.337 55.751 56.329 -0.401 0.000 1.368 194 c CB -0.524 41.496 42.510 -0.816 0.000 1.884 194 c HN 0.977 nan 8.230 nan 0.000 0.454 195 E N 3.405 123.472 120.200 -0.222 0.000 2.249 195 E HA 0.643 4.993 4.350 0.000 0.000 0.280 195 E C -0.954 175.533 176.600 -0.188 0.000 1.016 195 E CA -0.315 55.994 56.400 -0.150 0.000 0.830 195 E CB 1.351 31.002 29.700 -0.082 0.000 1.081 195 E HN 0.644 nan 8.360 nan 0.000 0.395 196 V N 3.941 123.761 119.914 -0.156 0.000 2.444 196 V HA 0.263 4.383 4.120 0.000 0.000 0.294 196 V C -0.406 175.623 176.094 -0.109 0.000 1.022 196 V CA -0.751 61.448 62.300 -0.168 0.000 0.850 196 V CB 1.867 33.567 31.823 -0.206 0.000 0.992 196 V HN 0.730 nan 8.190 nan 0.000 0.426 197 T N 4.411 118.909 114.554 -0.094 0.000 3.145 197 T HA 0.363 4.713 4.350 0.000 0.000 0.362 197 T C -0.353 174.338 174.700 -0.014 0.000 1.340 197 T CA -0.113 61.958 62.100 -0.050 0.000 1.069 197 T CB -0.171 68.669 68.868 -0.046 0.000 1.129 197 T HN 0.754 nan 8.240 nan 0.000 0.585 198 H N 1.357 120.352 119.070 -0.125 0.000 2.585 198 H HA 0.390 4.946 4.556 0.000 0.000 0.338 198 H C 1.198 176.496 175.328 -0.052 0.000 1.295 198 H CA -0.678 55.302 56.048 -0.114 0.000 1.356 198 H CB 1.315 30.987 29.762 -0.150 0.000 1.736 198 H HN 0.395 nan 8.280 nan 0.000 0.629 199 Q N 0.255 119.563 119.800 -0.821 0.000 2.302 199 Q HA 0.095 4.435 4.340 0.000 0.000 0.202 199 Q C 1.085 176.893 176.000 -0.320 0.000 0.936 199 Q CA 0.776 56.297 55.803 -0.468 0.000 0.886 199 Q CB 0.038 28.525 28.738 -0.418 0.000 0.986 199 Q HN 0.869 nan 8.270 nan 0.000 0.487 200 G N 0.599 109.183 108.800 -0.360 0.000 3.210 200 G HA2 0.235 4.195 3.960 0.000 0.000 0.220 200 G HA3 0.235 4.195 3.960 0.000 0.000 0.220 200 G C -0.383 174.551 174.900 0.057 0.000 1.200 200 G CA -0.018 45.087 45.100 0.009 0.000 0.834 200 G HN 0.121 nan 8.290 nan 0.000 0.524 201 L N 0.165 121.393 121.223 0.007 0.000 2.471 201 L HA 0.474 4.814 4.340 0.000 0.000 0.263 201 L C 0.964 177.826 176.870 -0.012 0.000 0.985 201 L CA -0.779 54.071 54.840 0.018 0.000 0.868 201 L CB 1.713 43.794 42.059 0.037 0.000 1.203 201 L HN -0.085 nan 8.230 nan 0.000 0.429 202 R N 0.557 121.050 120.500 -0.010 0.000 2.090 202 R HA 0.134 4.474 4.340 0.000 0.000 0.228 202 R C 0.482 176.774 176.300 -0.012 0.000 1.110 202 R CA 0.573 56.664 56.100 -0.016 0.000 0.973 202 R CB 0.358 30.651 30.300 -0.011 0.000 0.869 202 R HN 0.499 nan 8.270 nan 0.000 0.440 203 S N 2.169 117.865 115.700 -0.007 0.000 2.415 203 S HA 0.336 4.806 4.470 0.000 0.000 0.313 203 S C -2.446 172.148 174.600 -0.009 0.000 1.067 203 S CA -1.586 56.611 58.200 -0.007 0.000 1.099 203 S CB 0.881 64.080 63.200 -0.002 0.000 0.991 203 S HN -0.012 nan 8.310 nan 0.000 0.491 204 P HA -0.021 nan 4.420 nan 0.000 0.255 204 P C -0.710 176.575 177.300 -0.025 0.000 1.173 204 P CA 0.109 63.195 63.100 -0.024 0.000 0.780 204 P CB 0.264 31.948 31.700 -0.026 0.000 0.758 205 V N 3.569 123.464 119.914 -0.031 0.000 2.834 205 V HA 0.413 4.533 4.120 0.000 0.000 0.301 205 V C 0.845 176.911 176.094 -0.046 0.000 1.066 205 V CA 0.239 62.522 62.300 -0.029 0.000 1.052 205 V CB 1.554 33.361 31.823 -0.026 0.000 1.021 205 V HN 0.593 nan 8.190 nan 0.000 0.480 206 T N 3.489 118.025 114.554 -0.030 0.000 3.176 206 T HA 0.380 4.730 4.350 0.000 0.000 0.337 206 T C -0.671 174.027 174.700 -0.003 0.000 0.957 206 T CA -0.797 61.282 62.100 -0.034 0.000 1.092 206 T CB 0.315 69.171 68.868 -0.019 0.000 1.018 206 T HN 0.513 nan 8.240 nan 0.000 0.473 207 K N 2.293 122.690 120.400 -0.006 0.000 2.249 207 K HA 0.723 5.043 4.320 0.000 0.000 0.280 207 K C -0.017 176.633 176.600 0.083 0.000 1.033 207 K CA -0.118 56.188 56.287 0.032 0.000 0.946 207 K CB 1.439 33.959 32.500 0.032 0.000 1.005 207 K HN 0.573 nan 8.250 nan 0.000 0.469 208 S N 2.088 117.867 115.700 0.132 0.000 2.685 208 S HA 0.841 5.311 4.470 0.000 0.000 0.282 208 S C -1.850 172.955 174.600 0.342 0.000 1.159 208 S CA -0.836 57.519 58.200 0.259 0.000 0.833 208 S CB 0.467 63.776 63.200 0.182 0.000 1.151 208 S HN 0.393 nan 8.310 nan 0.000 0.485 209 F N 0.561 120.578 119.950 0.112 0.000 2.608 209 F HA 0.671 5.198 4.527 0.000 0.000 0.309 209 F C -1.369 174.494 175.800 0.104 0.000 1.103 209 F CA -1.234 56.824 58.000 0.097 0.000 0.954 209 F CB 0.283 39.354 39.000 0.118 0.000 1.267 209 F HN 0.440 nan 8.300 nan 0.000 0.444 210 N N 2.975 121.579 118.700 -0.160 0.000 2.406 210 N HA 0.222 4.962 4.740 0.000 0.000 0.251 210 N C -0.440 174.867 175.510 -0.338 0.000 1.069 210 N CA -0.570 52.307 53.050 -0.289 0.000 0.947 210 N CB 0.833 39.245 38.487 -0.126 0.000 1.111 210 N HN 0.750 nan 8.380 nan 0.000 0.497 211 R N 2.226 122.403 120.500 -0.540 0.000 2.523 211 R HA 0.254 4.594 4.340 0.000 0.000 0.281 211 R C 0.398 176.632 176.300 -0.110 0.000 0.969 211 R CA 0.822 56.745 56.100 -0.296 0.000 1.093 211 R CB -0.313 29.747 30.300 -0.399 0.000 0.917 211 R HN 0.714 nan 8.270 nan 0.000 0.408 212 G N 2.769 111.598 108.800 0.048 0.000 2.292 212 G HA2 -0.088 3.872 3.960 0.000 0.000 0.194 212 G HA3 -0.088 3.872 3.960 0.000 0.000 0.194 212 G C -1.624 173.340 174.900 0.106 0.000 1.329 212 G CA -0.367 44.761 45.100 0.047 0.000 1.100 212 G HN 0.608 nan 8.290 nan 0.000 0.470 213 E N 0.137 120.380 120.200 0.072 0.000 2.114 213 E HA 0.616 4.966 4.350 0.000 0.000 0.266 213 E C 0.531 177.174 176.600 0.071 0.000 0.896 213 E CA 0.544 56.991 56.400 0.079 0.000 0.750 213 E CB 0.206 29.941 29.700 0.057 0.000 1.121 213 E HN 1.308 nan 8.360 nan 0.000 0.413 214 C N 0.000 119.354 119.300 0.090 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.064 59.018 0.076 0.000 1.963 214 C CB 0.000 27.770 27.740 0.050 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568