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 1c72_1_D DATA FIRST_RESID 1 DATA SEQUENCE VVTLGYWDIR GLAHAIRLLL EYTETPYQER RYKAGPAPDF DPSDWTNEKE DATA SEQUENCE KLGLDFPNLP YLIDGDVKLT QSNAILRYIA RKHNMCGETE VEKQRVDVLE DATA SEQUENCE NHLMDLRMAF ARLCYSPDFE KLKPAYLELL PGKLRQLSRF LGSRSWFVGD DATA SEQUENCE KLTFVDFLAY DVLDQQRMFV PDCPELQGNL SQFLQRFEAL EKISAYMRSG DATA SEQUENCE RFMKAPIFWY TALWNNK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.154 176.094 0.100 0.000 1.182 1 V CA 0.000 62.347 62.300 0.078 0.000 1.235 1 V CB 0.000 31.857 31.823 0.056 0.000 1.184 2 V N 1.004 121.000 119.914 0.137 0.000 2.994 2 V HA 1.029 5.149 4.120 -0.000 0.000 0.318 2 V C -0.096 176.107 176.094 0.180 0.000 1.085 2 V CA -0.217 62.175 62.300 0.152 0.000 0.998 2 V CB 2.128 34.047 31.823 0.161 0.000 1.063 2 V HN 1.247 nan 8.190 nan 0.000 0.447 3 T N 3.257 117.921 114.554 0.183 0.000 2.824 3 T HA 0.643 4.993 4.350 -0.000 0.000 0.282 3 T C -1.234 173.585 174.700 0.198 0.000 0.993 3 T CA -0.522 61.700 62.100 0.205 0.000 0.967 3 T CB 1.198 70.196 68.868 0.217 0.000 0.960 3 T HN 1.147 nan 8.240 nan 0.000 0.441 4 L N 4.957 126.256 121.223 0.128 0.000 2.298 4 L HA 0.840 5.180 4.340 -0.000 0.000 0.284 4 L C 0.165 176.917 176.870 -0.196 0.000 1.013 4 L CA -0.088 54.747 54.840 -0.009 0.000 0.824 4 L CB 1.062 43.132 42.059 0.019 0.000 1.221 4 L HN 0.872 nan 8.230 nan 0.000 0.418 5 G N 3.657 112.041 108.800 -0.693 0.000 2.343 5 G HA2 0.539 4.499 3.960 -0.000 0.000 0.319 5 G HA3 0.539 4.499 3.960 -0.000 0.000 0.319 5 G C -1.849 172.810 174.900 -0.402 0.000 1.126 5 G CA -0.154 44.422 45.100 -0.873 0.000 0.889 5 G HN 0.597 nan 8.290 nan 0.000 0.457 6 Y N 0.395 120.521 120.300 -0.291 0.000 2.814 6 Y HA 0.435 4.985 4.550 -0.000 0.000 0.348 6 Y C -0.988 174.830 175.900 -0.138 0.000 1.245 6 Y CA -1.946 55.947 58.100 -0.346 0.000 1.086 6 Y CB 0.642 38.999 38.460 -0.170 0.000 1.373 6 Y HN 0.670 nan 8.280 nan 0.000 0.451 7 W N 1.872 122.752 121.300 -0.701 0.000 1.975 7 W HA 0.181 4.841 4.660 -0.000 0.000 0.359 7 W C 0.776 177.282 176.519 -0.021 0.000 1.363 7 W CA 0.047 57.232 57.345 -0.267 0.000 1.376 7 W CB 0.305 29.576 29.460 -0.314 0.000 1.231 7 W HN 0.417 nan 8.180 nan 0.000 0.641 8 D N 1.821 122.437 120.400 0.361 0.000 3.038 8 D HA 0.116 4.756 4.640 -0.000 0.000 0.243 8 D C -0.423 176.021 176.300 0.240 0.000 1.245 8 D CA 0.107 54.265 54.000 0.263 0.000 0.871 8 D CB -0.775 40.160 40.800 0.226 0.000 1.089 8 D HN 0.292 nan 8.370 nan 0.000 0.464 9 I N -3.907 116.827 120.570 0.274 0.000 3.206 9 I HA 0.480 4.650 4.170 -0.000 0.000 0.313 9 I C 1.368 177.675 176.117 0.316 0.000 1.103 9 I CA -1.208 60.234 61.300 0.237 0.000 0.985 9 I CB 2.134 40.246 38.000 0.186 0.000 1.240 9 I HN -0.341 nan 8.210 nan 0.000 0.464 10 R N 1.538 122.153 120.500 0.191 0.000 2.051 10 R HA 0.176 4.516 4.340 -0.000 0.000 0.225 10 R C 1.436 177.866 176.300 0.217 0.000 1.155 10 R CA 1.660 57.841 56.100 0.136 0.000 0.945 10 R CB -0.928 29.306 30.300 -0.109 0.000 0.840 10 R HN 1.092 nan 8.270 nan 0.000 0.432 11 G N 0.873 109.772 108.800 0.166 0.000 2.661 11 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.327 11 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.327 11 G C 0.501 175.456 174.900 0.091 0.000 1.320 11 G CA 0.612 45.847 45.100 0.224 0.000 0.997 11 G HN 0.326 nan 8.290 nan 0.000 0.543 12 L N 1.418 122.641 121.223 -0.001 0.000 2.395 12 L HA 0.416 4.756 4.340 -0.000 0.000 0.218 12 L C 3.152 179.858 176.870 -0.274 0.000 1.130 12 L CA 2.314 57.078 54.840 -0.128 0.000 0.826 12 L CB -0.763 41.230 42.059 -0.110 0.000 0.941 12 L HN 0.843 nan 8.230 nan 0.000 0.451 13 A N -2.579 119.912 122.820 -0.549 0.000 2.251 13 A HA -0.100 4.220 4.320 -0.000 0.000 0.209 13 A C 1.958 179.513 177.584 -0.049 0.000 1.187 13 A CA 0.361 52.149 52.037 -0.415 0.000 0.823 13 A CB -0.692 17.915 19.000 -0.655 0.000 0.846 13 A HN 0.463 nan 8.150 nan 0.000 0.486 14 H N 0.638 119.689 119.070 -0.032 0.000 2.319 14 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 14 H C 2.185 177.622 175.328 0.182 0.000 1.092 14 H CA 2.126 58.245 56.048 0.118 0.000 1.302 14 H CB -0.109 29.737 29.762 0.139 0.000 1.373 14 H HN 0.393 nan 8.280 nan 0.000 0.497 15 A N 0.203 123.146 122.820 0.205 0.000 2.015 15 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 15 A C 2.495 180.144 177.584 0.108 0.000 1.163 15 A CA 1.469 53.633 52.037 0.211 0.000 0.646 15 A CB -0.671 18.465 19.000 0.226 0.000 0.806 15 A HN 0.517 nan 8.150 nan 0.000 0.448 16 I N -1.159 119.413 120.570 0.002 0.000 2.353 16 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 16 I C 2.696 178.716 176.117 -0.162 0.000 1.119 16 I CA 0.983 62.225 61.300 -0.096 0.000 1.417 16 I CB -0.360 37.564 38.000 -0.126 0.000 1.078 16 I HN 0.254 nan 8.210 nan 0.000 0.421 17 R N 0.871 121.298 120.500 -0.121 0.000 2.075 17 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 17 R C 2.354 178.512 176.300 -0.236 0.000 1.126 17 R CA 1.175 57.159 56.100 -0.194 0.000 0.963 17 R CB -0.395 29.920 30.300 0.026 0.000 0.858 17 R HN 0.336 nan 8.270 nan 0.000 0.435 18 L N 0.521 121.722 121.223 -0.037 0.000 2.083 18 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 18 L C 2.387 179.367 176.870 0.184 0.000 1.083 18 L CA 0.697 55.600 54.840 0.105 0.000 0.752 18 L CB -0.417 41.865 42.059 0.372 0.000 0.899 18 L HN 0.168 nan 8.230 nan 0.000 0.433 19 L N -0.259 120.977 121.223 0.021 0.000 2.044 19 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 19 L C 2.305 179.048 176.870 -0.212 0.000 1.075 19 L CA 1.541 56.218 54.840 -0.272 0.000 0.747 19 L CB -0.334 41.445 42.059 -0.467 0.000 0.903 19 L HN 0.068 nan 8.230 nan 0.000 0.435 20 L N -0.642 120.411 121.223 -0.283 0.000 2.079 20 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 20 L C 2.614 179.351 176.870 -0.222 0.000 1.081 20 L CA 1.018 55.657 54.840 -0.334 0.000 0.752 20 L CB -0.621 41.025 42.059 -0.689 0.000 0.896 20 L HN 0.313 nan 8.230 nan 0.000 0.433 21 E N -0.601 119.465 120.200 -0.223 0.000 2.028 21 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 21 E C 2.021 178.573 176.600 -0.080 0.000 0.988 21 E CA 1.304 57.608 56.400 -0.159 0.000 0.799 21 E CB -0.418 29.054 29.700 -0.381 0.000 0.755 21 E HN 0.465 nan 8.360 nan 0.000 0.447 22 Y N 2.154 122.377 120.300 -0.128 0.000 2.207 22 Y HA -0.217 4.333 4.550 -0.000 0.000 0.287 22 Y C 2.321 178.132 175.900 -0.149 0.000 1.156 22 Y CA 2.324 60.367 58.100 -0.095 0.000 1.182 22 Y CB -0.309 38.187 38.460 0.061 0.000 0.979 22 Y HN 0.074 nan 8.280 nan 0.000 0.521 23 T N -2.795 111.624 114.554 -0.225 0.000 3.148 23 T HA 0.035 4.385 4.350 -0.000 0.000 0.253 23 T C 0.694 175.210 174.700 -0.307 0.000 1.134 23 T CA 0.597 62.437 62.100 -0.434 0.000 1.051 23 T CB -0.327 68.130 68.868 -0.686 0.000 0.959 23 T HN 0.501 nan 8.240 nan 0.000 0.525 24 E N 0.757 120.842 120.200 -0.192 0.000 2.586 24 E HA -0.148 4.202 4.350 -0.000 0.000 0.259 24 E C -0.810 175.778 176.600 -0.020 0.000 1.107 24 E CA 0.466 56.813 56.400 -0.088 0.000 0.754 24 E CB -2.042 27.601 29.700 -0.095 0.000 1.335 24 E HN 0.525 nan 8.360 nan 0.000 0.411 25 T N 2.536 117.080 114.554 -0.018 0.000 2.799 25 T HA 0.182 4.532 4.350 -0.000 0.000 0.296 25 T C -1.908 172.885 174.700 0.155 0.000 0.947 25 T CA -0.851 61.286 62.100 0.061 0.000 1.141 25 T CB 0.726 69.615 68.868 0.036 0.000 0.891 25 T HN 0.048 nan 8.240 nan 0.000 0.533 26 P HA 0.165 nan 4.420 nan 0.000 0.270 26 P C -1.203 176.220 177.300 0.205 0.000 1.242 26 P CA -0.186 62.992 63.100 0.130 0.000 0.768 26 P CB -0.045 31.696 31.700 0.068 0.000 0.820 27 Y N 1.289 121.598 120.300 0.016 0.000 2.581 27 Y HA 0.619 5.169 4.550 -0.000 0.000 0.345 27 Y C -0.601 175.318 175.900 0.031 0.000 1.036 27 Y CA -1.355 56.761 58.100 0.026 0.000 1.042 27 Y CB 1.432 39.904 38.460 0.018 0.000 1.289 27 Y HN 0.487 nan 8.280 nan 0.000 0.471 28 Q N 0.507 120.338 119.800 0.051 0.000 2.495 28 Q HA 0.718 5.058 4.340 -0.000 0.000 0.283 28 Q C -1.560 174.518 176.000 0.131 0.000 1.097 28 Q CA -1.118 54.662 55.803 -0.039 0.000 0.836 28 Q CB 3.074 31.816 28.738 0.006 0.000 1.426 28 Q HN 0.769 nan 8.270 nan 0.000 0.459 29 E N 0.701 120.946 120.200 0.075 0.000 2.224 29 E HA 0.336 4.686 4.350 -0.000 0.000 0.265 29 E C -1.033 175.583 176.600 0.026 0.000 0.878 29 E CA -1.023 55.441 56.400 0.108 0.000 0.759 29 E CB 1.690 31.485 29.700 0.157 0.000 1.164 29 E HN 0.276 nan 8.360 nan 0.000 0.414 30 R N 3.026 123.511 120.500 -0.024 0.000 2.593 30 R HA 0.221 4.561 4.340 -0.000 0.000 0.282 30 R C -0.385 175.774 176.300 -0.235 0.000 1.300 30 R CA -0.260 55.749 56.100 -0.151 0.000 1.221 30 R CB -0.275 29.943 30.300 -0.137 0.000 1.157 30 R HN 0.385 nan 8.270 nan 0.000 0.555 31 R N 2.606 123.026 120.500 -0.133 0.000 2.298 31 R HA 0.180 4.520 4.340 -0.000 0.000 0.310 31 R C -0.411 175.828 176.300 -0.101 0.000 1.068 31 R CA -0.125 55.959 56.100 -0.027 0.000 0.957 31 R CB 0.686 31.031 30.300 0.075 0.000 1.003 31 R HN 0.276 nan 8.270 nan 0.000 0.454 32 Y N 1.644 121.977 120.300 0.054 0.000 2.376 32 Y HA 0.298 4.848 4.550 -0.000 0.000 0.325 32 Y C 0.556 176.698 175.900 0.403 0.000 1.199 32 Y CA -0.275 57.923 58.100 0.163 0.000 1.206 32 Y CB 1.178 39.581 38.460 -0.096 0.000 1.229 32 Y HN 0.143 nan 8.280 nan 0.000 0.480 33 K N 1.549 122.280 120.400 0.552 0.000 2.378 33 K HA 0.737 5.057 4.320 -0.000 0.000 0.252 33 K C -0.850 176.018 176.600 0.446 0.000 0.931 33 K CA -0.835 55.709 56.287 0.428 0.000 0.794 33 K CB 2.327 34.986 32.500 0.265 0.000 1.181 33 K HN 0.736 nan 8.250 nan 0.000 0.425 34 A N 1.572 124.591 122.820 0.331 0.000 2.286 34 A HA 0.667 4.987 4.320 -0.000 0.000 0.286 34 A C 0.546 178.286 177.584 0.261 0.000 1.097 34 A CA -0.127 52.087 52.037 0.296 0.000 0.821 34 A CB 0.508 19.598 19.000 0.148 0.000 1.076 34 A HN 0.712 nan 8.150 nan 0.000 0.490 35 G N 0.234 109.169 108.800 0.225 0.000 2.684 35 G HA2 0.469 4.429 3.960 -0.000 0.000 0.255 35 G HA3 0.469 4.429 3.960 -0.000 0.000 0.255 35 G C -2.571 172.348 174.900 0.031 0.000 1.219 35 G CA -0.873 44.296 45.100 0.114 0.000 0.901 35 G HN 0.546 nan 8.290 nan 0.000 0.548 36 P HA 0.344 nan 4.420 nan 0.000 0.274 36 P C -0.071 176.848 177.300 -0.636 0.000 1.260 36 P CA -0.160 62.798 63.100 -0.237 0.000 0.793 36 P CB 0.492 32.102 31.700 -0.150 0.000 1.048 37 A N 1.741 124.116 122.820 -0.741 0.000 2.351 37 A HA 0.382 4.702 4.320 -0.000 0.000 0.257 37 A C -1.400 175.903 177.584 -0.469 0.000 1.087 37 A CA -0.598 50.865 52.037 -0.958 0.000 0.798 37 A CB -0.908 17.799 19.000 -0.488 0.000 1.033 37 A HN 0.501 nan 8.150 nan 0.000 0.488 38 P HA 0.118 nan 4.420 nan 0.000 0.267 38 P C -0.284 176.818 177.300 -0.330 0.000 1.289 38 P CA 0.252 63.125 63.100 -0.378 0.000 0.866 38 P CB 0.298 31.942 31.700 -0.093 0.000 1.309 39 D N 0.790 121.000 120.400 -0.317 0.000 2.084 39 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 39 D C 0.125 176.433 176.300 0.014 0.000 0.990 39 D CA 0.878 54.813 54.000 -0.109 0.000 0.826 39 D CB -0.909 39.840 40.800 -0.085 0.000 0.971 39 D HN 0.024 nan 8.370 nan 0.000 0.453 40 F N 0.630 120.606 119.950 0.043 0.000 2.695 40 F HA -0.183 4.344 4.527 -0.000 0.000 0.305 40 F C 0.047 175.914 175.800 0.112 0.000 1.044 40 F CA -0.455 57.578 58.000 0.056 0.000 1.049 40 F CB -1.948 37.074 39.000 0.035 0.000 1.267 40 F HN -0.065 nan 8.300 nan 0.000 0.828 41 D N 2.815 123.336 120.400 0.202 0.000 2.412 41 D HA 0.134 4.774 4.640 -0.000 0.000 0.257 41 D C -1.429 175.033 176.300 0.271 0.000 1.217 41 D CA -1.647 52.470 54.000 0.194 0.000 0.897 41 D CB 0.967 41.847 40.800 0.134 0.000 1.132 41 D HN 0.063 nan 8.370 nan 0.000 0.493 42 P HA -0.029 nan 4.420 nan 0.000 0.245 42 P C 1.105 178.651 177.300 0.412 0.000 1.212 42 P CA 0.261 63.597 63.100 0.394 0.000 0.774 42 P CB 0.021 31.927 31.700 0.344 0.000 0.999 43 S N -0.411 115.463 115.700 0.292 0.000 2.387 43 S HA -0.263 4.207 4.470 -0.000 0.000 0.230 43 S C 1.899 176.660 174.600 0.267 0.000 1.035 43 S CA 1.594 59.930 58.200 0.226 0.000 1.014 43 S CB -1.392 61.906 63.200 0.162 0.000 0.836 43 S HN 0.082 nan 8.310 nan 0.000 0.466 44 D N 0.756 121.368 120.400 0.354 0.000 2.133 44 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 44 D C 1.545 178.174 176.300 0.549 0.000 0.997 44 D CA 1.576 55.821 54.000 0.407 0.000 0.840 44 D CB -0.423 40.650 40.800 0.455 0.000 0.947 44 D HN 0.739 nan 8.370 nan 0.000 0.452 45 W N 0.794 122.287 121.300 0.320 0.000 2.480 45 W HA -0.131 4.529 4.660 0.000 0.000 0.299 45 W C 1.807 178.340 176.519 0.023 0.000 1.187 45 W CA 1.832 59.183 57.345 0.009 0.000 1.347 45 W CB -0.538 28.668 29.460 -0.423 0.000 1.121 45 W HN 0.027 nan 8.180 nan 0.000 0.533 46 T N 0.452 114.989 114.554 -0.028 0.000 2.849 46 T HA -0.296 4.054 4.350 -0.000 0.000 0.270 46 T C 1.482 176.049 174.700 -0.223 0.000 1.066 46 T CA 1.570 63.508 62.100 -0.270 0.000 1.130 46 T CB -1.137 67.722 68.868 -0.015 0.000 0.864 46 T HN 0.336 nan 8.240 nan 0.000 0.481 47 N N 1.047 119.704 118.700 -0.071 0.000 2.449 47 N HA -0.012 4.728 4.740 -0.000 0.000 0.191 47 N C 1.094 176.560 175.510 -0.074 0.000 1.161 47 N CA 0.514 53.536 53.050 -0.047 0.000 0.863 47 N CB 0.094 38.597 38.487 0.027 0.000 0.980 47 N HN 0.638 nan 8.380 nan 0.000 0.458 48 E N -0.260 119.843 120.200 -0.161 0.000 2.633 48 E HA 0.072 4.422 4.350 -0.000 0.000 0.222 48 E C 1.370 177.753 176.600 -0.362 0.000 0.899 48 E CA -0.229 56.092 56.400 -0.131 0.000 1.292 48 E CB 0.365 30.124 29.700 0.099 0.000 1.257 48 E HN 0.146 nan 8.360 nan 0.000 0.626 49 K N 1.224 121.157 120.400 -0.778 0.000 2.144 49 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 49 K C 1.136 177.417 176.600 -0.531 0.000 1.047 49 K CA 1.732 57.326 56.287 -1.156 0.000 0.927 49 K CB 0.167 31.935 32.500 -1.220 0.000 0.716 49 K HN 0.092 nan 8.250 nan 0.000 0.454 50 E N -0.610 119.387 120.200 -0.339 0.000 2.431 50 E HA 0.001 4.351 4.350 -0.000 0.000 0.200 50 E C 1.160 177.665 176.600 -0.158 0.000 0.995 50 E CA 0.126 56.399 56.400 -0.211 0.000 0.915 50 E CB 0.478 30.078 29.700 -0.166 0.000 0.930 50 E HN 0.134 nan 8.360 nan 0.000 0.496 51 K N 0.842 121.154 120.400 -0.147 0.000 2.417 51 K HA 0.187 4.507 4.320 -0.000 0.000 0.196 51 K C 1.664 178.206 176.600 -0.097 0.000 1.023 51 K CA 0.057 56.283 56.287 -0.101 0.000 1.122 51 K CB 0.311 32.769 32.500 -0.071 0.000 0.850 51 K HN 0.155 nan 8.250 nan 0.000 0.521 52 L N -0.853 120.291 121.223 -0.131 0.000 2.416 52 L HA 0.103 4.443 4.340 -0.000 0.000 0.216 52 L C 1.145 177.921 176.870 -0.155 0.000 1.098 52 L CA 0.628 55.376 54.840 -0.153 0.000 0.840 52 L CB 0.021 41.939 42.059 -0.235 0.000 0.981 52 L HN 0.340 nan 8.230 nan 0.000 0.462 53 G N 0.502 109.218 108.800 -0.140 0.000 2.132 53 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.234 53 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.234 53 G C 0.118 174.931 174.900 -0.145 0.000 0.989 53 G CA -0.348 44.675 45.100 -0.128 0.000 0.676 53 G HN 0.159 nan 8.290 nan 0.000 0.522 54 L N 0.591 121.721 121.223 -0.156 0.000 2.397 54 L HA 0.306 4.646 4.340 -0.000 0.000 0.271 54 L C 1.521 178.282 176.870 -0.181 0.000 1.148 54 L CA -0.644 54.110 54.840 -0.143 0.000 0.825 54 L CB 0.474 42.476 42.059 -0.094 0.000 1.117 54 L HN 0.021 nan 8.230 nan 0.000 0.456 55 D N 1.873 122.128 120.400 -0.242 0.000 2.084 55 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 55 D C 0.046 175.918 176.300 -0.715 0.000 0.990 55 D CA 1.983 55.676 54.000 -0.512 0.000 0.826 55 D CB 0.136 40.575 40.800 -0.602 0.000 0.971 55 D HN 0.251 nan 8.370 nan 0.000 0.453 56 F N 0.529 120.473 119.950 -0.010 0.000 2.564 56 F HA 0.334 4.861 4.527 -0.000 0.000 0.361 56 F C -2.319 173.504 175.800 0.038 0.000 1.161 56 F CA -2.344 55.660 58.000 0.007 0.000 1.198 56 F CB 1.424 40.429 39.000 0.008 0.000 1.424 56 F HN -0.327 nan 8.300 nan 0.000 0.517 57 P HA 0.079 nan 4.420 nan 0.000 0.264 57 P C -0.376 177.122 177.300 0.329 0.000 1.183 57 P CA 0.438 63.653 63.100 0.192 0.000 0.763 57 P CB 0.552 32.281 31.700 0.049 0.000 0.807 58 N N 1.523 120.477 118.700 0.422 0.000 3.355 58 N HA 0.425 5.165 4.740 -0.000 0.000 0.238 58 N C -1.986 173.493 175.510 -0.051 0.000 1.466 58 N CA -0.633 52.554 53.050 0.229 0.000 0.882 58 N CB 0.724 39.296 38.487 0.140 0.000 1.406 58 N HN 0.130 nan 8.380 nan 0.000 0.500 59 L N 1.909 122.967 121.223 -0.275 0.000 2.409 59 L HA 0.591 4.931 4.340 -0.000 0.000 0.272 59 L C -2.313 174.551 176.870 -0.009 0.000 0.980 59 L CA -1.438 53.186 54.840 -0.360 0.000 0.826 59 L CB 2.170 43.628 42.059 -1.001 0.000 1.268 59 L HN 0.443 nan 8.230 nan 0.000 0.407 60 P HA 0.266 nan 4.420 nan 0.000 0.279 60 P C -1.708 175.605 177.300 0.022 0.000 1.252 60 P CA -0.291 62.792 63.100 -0.029 0.000 0.811 60 P CB 1.012 32.611 31.700 -0.168 0.000 1.035 61 Y N 0.275 120.558 120.300 -0.028 0.000 2.562 61 Y HA 0.803 5.353 4.550 0.000 0.000 0.343 61 Y C -1.601 174.302 175.900 0.005 0.000 1.025 61 Y CA -1.945 56.154 58.100 -0.001 0.000 1.082 61 Y CB 1.050 39.538 38.460 0.047 0.000 1.264 61 Y HN 0.280 nan 8.280 nan 0.000 0.478 62 L N 3.232 124.648 121.223 0.322 0.000 2.408 62 L HA 0.715 5.055 4.340 -0.000 0.000 0.268 62 L C -1.767 175.203 176.870 0.166 0.000 0.986 62 L CA -0.661 54.310 54.840 0.219 0.000 0.820 62 L CB 1.837 43.926 42.059 0.051 0.000 1.303 62 L HN 0.768 nan 8.230 nan 0.000 0.411 63 I N 3.803 124.485 120.570 0.187 0.000 2.410 63 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 63 I C -1.169 174.997 176.117 0.081 0.000 1.009 63 I CA -0.318 61.034 61.300 0.086 0.000 1.111 63 I CB 1.725 39.781 38.000 0.093 0.000 1.262 63 I HN 0.521 nan 8.210 nan 0.000 0.443 64 D N 5.789 126.215 120.400 0.043 0.000 2.434 64 D HA 0.494 5.134 4.640 -0.000 0.000 0.275 64 D C 0.649 176.990 176.300 0.068 0.000 1.172 64 D CA 0.550 54.605 54.000 0.091 0.000 0.916 64 D CB 0.637 41.547 40.800 0.182 0.000 1.041 64 D HN 0.783 nan 8.370 nan 0.000 0.501 65 G N 3.850 112.681 108.800 0.052 0.000 2.609 65 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.288 65 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.288 65 G C 0.735 175.642 174.900 0.011 0.000 1.211 65 G CA 0.460 45.580 45.100 0.034 0.000 0.963 65 G HN 0.544 nan 8.290 nan 0.000 0.541 66 D N 0.568 120.973 120.400 0.007 0.000 2.360 66 D HA 0.183 4.823 4.640 -0.000 0.000 0.210 66 D C 1.007 177.289 176.300 -0.031 0.000 1.047 66 D CA 0.559 54.551 54.000 -0.013 0.000 0.854 66 D CB 0.280 41.076 40.800 -0.007 0.000 0.936 66 D HN 0.475 nan 8.370 nan 0.000 0.514 67 V N 2.053 121.948 119.914 -0.030 0.000 2.405 67 V HA 0.125 4.245 4.120 -0.000 0.000 0.264 67 V C 0.202 176.216 176.094 -0.133 0.000 1.048 67 V CA -0.187 62.056 62.300 -0.095 0.000 0.966 67 V CB 0.740 32.489 31.823 -0.124 0.000 1.015 67 V HN 0.039 nan 8.190 nan 0.000 0.477 68 K N 7.152 127.473 120.400 -0.131 0.000 2.559 68 K HA 0.623 4.943 4.320 -0.000 0.000 0.249 68 K C -1.239 175.292 176.600 -0.115 0.000 0.958 68 K CA -0.473 55.742 56.287 -0.120 0.000 0.901 68 K CB 2.286 34.715 32.500 -0.119 0.000 1.124 68 K HN 0.445 nan 8.250 nan 0.000 0.437 69 L N 1.454 122.616 121.223 -0.101 0.000 2.333 69 L HA 0.552 4.892 4.340 -0.000 0.000 0.269 69 L C 0.265 177.151 176.870 0.025 0.000 1.010 69 L CA -0.738 54.059 54.840 -0.071 0.000 0.818 69 L CB 2.162 44.123 42.059 -0.164 0.000 1.306 69 L HN 0.619 nan 8.230 nan 0.000 0.430 70 T N -1.210 113.377 114.554 0.055 0.000 2.888 70 T HA 0.618 4.968 4.350 -0.000 0.000 0.288 70 T C -1.358 173.376 174.700 0.057 0.000 1.063 70 T CA -0.925 61.232 62.100 0.095 0.000 1.010 70 T CB 1.742 70.700 68.868 0.149 0.000 1.214 70 T HN 0.444 nan 8.240 nan 0.000 0.533 71 Q N 0.340 120.166 119.800 0.044 0.000 2.979 71 Q HA -0.143 4.197 4.340 -0.000 0.000 0.108 71 Q C 1.168 177.164 176.000 -0.007 0.000 1.574 71 Q CA 0.647 56.459 55.803 0.014 0.000 0.387 71 Q CB -1.519 27.224 28.738 0.009 0.000 0.612 71 Q HN 1.187 nan 8.270 nan 0.000 0.321 72 S N 1.534 117.224 115.700 -0.017 0.000 2.359 72 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 72 S C 1.224 175.812 174.600 -0.021 0.000 1.035 72 S CA 1.586 59.765 58.200 -0.034 0.000 1.018 72 S CB 0.049 63.227 63.200 -0.038 0.000 0.876 72 S HN 0.603 nan 8.310 nan 0.000 0.448 73 N N 2.566 121.267 118.700 0.002 0.000 2.120 73 N HA 0.036 4.776 4.740 -0.000 0.000 0.188 73 N C 2.016 177.491 175.510 -0.059 0.000 1.024 73 N CA 1.576 54.635 53.050 0.015 0.000 0.852 73 N CB -0.989 37.528 38.487 0.049 0.000 1.003 73 N HN 0.661 nan 8.380 nan 0.000 0.424 74 A N 0.828 123.623 122.820 -0.042 0.000 1.969 74 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 74 A C 2.331 179.879 177.584 -0.061 0.000 1.169 74 A CA 0.710 52.717 52.037 -0.050 0.000 0.635 74 A CB -0.497 18.491 19.000 -0.020 0.000 0.810 74 A HN 0.201 nan 8.150 nan 0.000 0.445 75 I N -0.505 120.030 120.570 -0.058 0.000 2.252 75 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 75 I C 2.315 178.398 176.117 -0.057 0.000 1.102 75 I CA 0.969 62.241 61.300 -0.047 0.000 1.385 75 I CB -0.242 37.729 38.000 -0.048 0.000 1.064 75 I HN 0.279 nan 8.210 nan 0.000 0.414 76 L N 0.104 121.245 121.223 -0.137 0.000 2.046 76 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 76 L C 2.669 179.247 176.870 -0.486 0.000 1.077 76 L CA 1.438 56.129 54.840 -0.248 0.000 0.747 76 L CB -0.510 41.447 42.059 -0.170 0.000 0.896 76 L HN 0.134 nan 8.230 nan 0.000 0.432 77 R N -1.419 118.738 120.500 -0.570 0.000 2.148 77 R HA -0.183 4.157 4.340 -0.000 0.000 0.227 77 R C 2.216 178.385 176.300 -0.218 0.000 1.103 77 R CA 1.270 57.011 56.100 -0.599 0.000 0.983 77 R CB -0.389 29.657 30.300 -0.423 0.000 0.874 77 R HN 0.318 nan 8.270 nan 0.000 0.451 78 Y N 1.328 121.498 120.300 -0.217 0.000 2.200 78 Y HA -0.106 4.444 4.550 -0.000 0.000 0.290 78 Y C 1.840 177.688 175.900 -0.087 0.000 1.137 78 Y CA 1.373 59.401 58.100 -0.120 0.000 1.163 78 Y CB -0.037 38.374 38.460 -0.081 0.000 0.988 78 Y HN -0.116 nan 8.280 nan 0.000 0.518 79 I N 0.230 120.778 120.570 -0.037 0.000 2.439 79 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 79 I C 2.647 178.745 176.117 -0.031 0.000 1.139 79 I CA 0.933 62.191 61.300 -0.071 0.000 1.438 79 I CB -0.734 37.245 38.000 -0.035 0.000 1.085 79 I HN 0.307 nan 8.210 nan 0.000 0.427 80 A N 1.118 123.868 122.820 -0.117 0.000 1.902 80 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 80 A C 2.437 180.005 177.584 -0.027 0.000 1.181 80 A CA 1.508 53.509 52.037 -0.059 0.000 0.623 80 A CB -0.552 18.373 19.000 -0.126 0.000 0.818 80 A HN 0.298 nan 8.150 nan 0.000 0.443 81 R N -0.833 119.606 120.500 -0.102 0.000 2.096 81 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 81 R C 1.869 178.081 176.300 -0.147 0.000 1.127 81 R CA 1.550 57.589 56.100 -0.101 0.000 0.968 81 R CB -0.169 30.061 30.300 -0.117 0.000 0.861 81 R HN 0.289 nan 8.270 nan 0.000 0.440 82 K N -0.648 119.608 120.400 -0.240 0.000 2.442 82 K HA -0.057 4.263 4.320 -0.000 0.000 0.198 82 K C 0.643 176.935 176.600 -0.514 0.000 1.042 82 K CA 1.013 57.061 56.287 -0.398 0.000 0.958 82 K CB 0.170 32.357 32.500 -0.521 0.000 0.766 82 K HN 0.344 nan 8.250 nan 0.000 0.474 83 H N -2.029 116.986 119.070 -0.091 0.000 3.007 83 H HA 0.177 4.733 4.556 -0.000 0.000 0.251 83 H C -0.452 174.872 175.328 -0.007 0.000 1.188 83 H CA -0.259 55.762 56.048 -0.045 0.000 1.017 83 H CB 0.235 29.975 29.762 -0.037 0.000 1.805 83 H HN 0.117 nan 8.280 nan 0.000 0.659 84 N N 1.153 119.891 118.700 0.064 0.000 2.727 84 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 84 N C 0.113 175.683 175.510 0.100 0.000 1.048 84 N CA 0.434 53.522 53.050 0.064 0.000 0.714 84 N CB -0.743 37.774 38.487 0.050 0.000 0.959 84 N HN 0.372 nan 8.380 nan 0.000 0.544 85 M N -0.929 118.743 119.600 0.120 0.000 2.655 85 M HA 0.213 4.693 4.480 -0.000 0.000 0.311 85 M C -0.164 176.269 176.300 0.220 0.000 1.229 85 M CA -0.344 55.044 55.300 0.147 0.000 0.972 85 M CB 0.350 33.028 32.600 0.130 0.000 1.366 85 M HN 0.237 nan 8.290 nan 0.000 0.500 86 C N -0.096 119.317 119.300 0.188 0.000 2.464 86 C HA 0.749 5.209 4.460 -0.000 0.000 0.398 86 C C 1.458 176.547 174.990 0.165 0.000 1.451 86 C CA -0.716 58.442 59.018 0.233 0.000 1.986 86 C CB 0.835 28.675 27.740 0.168 0.000 2.004 86 C HN 0.629 nan 8.230 nan 0.000 0.530 87 G N 0.638 109.531 108.800 0.156 0.000 2.594 87 G HA2 0.339 4.299 3.960 -0.000 0.000 0.243 87 G HA3 0.339 4.299 3.960 -0.000 0.000 0.243 87 G C 0.370 175.327 174.900 0.095 0.000 1.229 87 G CA 0.077 45.247 45.100 0.118 0.000 0.843 87 G HN 0.823 nan 8.290 nan 0.000 0.578 88 E N -0.207 120.043 120.200 0.083 0.000 2.192 88 E HA 0.018 4.368 4.350 -0.000 0.000 0.196 88 E C 1.750 178.385 176.600 0.059 0.000 0.922 88 E CA 0.898 57.338 56.400 0.067 0.000 0.924 88 E CB -0.618 29.121 29.700 0.064 0.000 0.911 88 E HN 0.611 nan 8.360 nan 0.000 0.478 89 T N -0.090 114.499 114.554 0.060 0.000 2.816 89 T HA 0.143 4.493 4.350 -0.000 0.000 0.282 89 T C 1.147 175.881 174.700 0.056 0.000 0.993 89 T CA -0.284 61.847 62.100 0.052 0.000 0.994 89 T CB 1.808 70.706 68.868 0.049 0.000 1.025 89 T HN -0.140 nan 8.240 nan 0.000 0.529 90 E N 0.162 120.391 120.200 0.049 0.000 2.110 90 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 90 E C 1.845 178.480 176.600 0.058 0.000 0.988 90 E CA 1.475 57.905 56.400 0.050 0.000 0.804 90 E CB -0.967 28.758 29.700 0.041 0.000 0.745 90 E HN 0.546 nan 8.360 nan 0.000 0.458 91 V N 0.984 120.932 119.914 0.058 0.000 2.358 91 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 91 V C 2.212 178.358 176.094 0.086 0.000 1.047 91 V CA 2.169 64.509 62.300 0.067 0.000 1.035 91 V CB -0.632 31.225 31.823 0.056 0.000 0.658 91 V HN 0.276 nan 8.190 nan 0.000 0.452 92 E N 0.348 120.598 120.200 0.084 0.000 2.077 92 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 92 E C 2.309 178.972 176.600 0.104 0.000 0.989 92 E CA 1.160 57.620 56.400 0.099 0.000 0.800 92 E CB -0.142 29.614 29.700 0.094 0.000 0.746 92 E HN 0.608 nan 8.360 nan 0.000 0.452 93 K N 0.715 121.170 120.400 0.092 0.000 2.097 93 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 93 K C 2.220 178.871 176.600 0.086 0.000 1.050 93 K CA 0.942 57.284 56.287 0.092 0.000 0.938 93 K CB -0.131 32.417 32.500 0.080 0.000 0.718 93 K HN 0.143 nan 8.250 nan 0.000 0.442 94 Q N 0.537 120.385 119.800 0.081 0.000 2.135 94 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 94 Q C 2.184 178.237 176.000 0.087 0.000 0.981 94 Q CA 1.314 57.162 55.803 0.075 0.000 0.856 94 Q CB -0.016 28.766 28.738 0.073 0.000 0.902 94 Q HN 0.245 nan 8.270 nan 0.000 0.425 95 R N -0.265 120.314 120.500 0.131 0.000 2.075 95 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 95 R C 2.342 178.700 176.300 0.097 0.000 1.126 95 R CA 1.207 57.420 56.100 0.190 0.000 0.963 95 R CB -0.368 30.110 30.300 0.296 0.000 0.858 95 R HN 0.124 nan 8.270 nan 0.000 0.435 96 V N 1.834 121.791 119.914 0.071 0.000 2.287 96 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 96 V C 1.607 177.705 176.094 0.007 0.000 1.053 96 V CA 2.080 64.379 62.300 -0.001 0.000 1.027 96 V CB -0.452 31.407 31.823 0.061 0.000 0.646 96 V HN 0.263 nan 8.190 nan 0.000 0.447 97 D N -0.250 120.180 120.400 0.050 0.000 2.144 97 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 97 D C 2.106 178.414 176.300 0.014 0.000 0.978 97 D CA 1.188 55.219 54.000 0.052 0.000 0.833 97 D CB -0.268 40.564 40.800 0.054 0.000 0.961 97 D HN 0.349 nan 8.370 nan 0.000 0.470 98 V N 0.783 120.687 119.914 -0.015 0.000 2.323 98 V HA -0.148 3.972 4.120 -0.000 0.000 0.244 98 V C 2.602 178.654 176.094 -0.070 0.000 1.041 98 V CA 0.963 63.229 62.300 -0.057 0.000 1.025 98 V CB -0.452 31.306 31.823 -0.108 0.000 0.656 98 V HN 0.160 nan 8.190 nan 0.000 0.451 99 L N 0.119 121.275 121.223 -0.112 0.000 2.056 99 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 99 L C 2.642 179.439 176.870 -0.122 0.000 1.078 99 L CA 2.007 56.753 54.840 -0.156 0.000 0.749 99 L CB -0.626 41.300 42.059 -0.223 0.000 0.901 99 L HN 0.448 nan 8.230 nan 0.000 0.433 100 E N 0.738 120.888 120.200 -0.084 0.000 2.097 100 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 100 E C 1.733 178.335 176.600 0.004 0.000 1.000 100 E CA 2.057 58.445 56.400 -0.020 0.000 0.804 100 E CB 0.034 29.785 29.700 0.086 0.000 0.740 100 E HN 0.524 nan 8.360 nan 0.000 0.454 101 N N -1.253 117.454 118.700 0.012 0.000 2.336 101 N HA -0.083 4.657 4.740 -0.000 0.000 0.177 101 N C 1.664 177.200 175.510 0.044 0.000 1.018 101 N CA 0.824 53.889 53.050 0.025 0.000 0.878 101 N CB -0.087 38.414 38.487 0.023 0.000 0.997 101 N HN 0.189 nan 8.380 nan 0.000 0.433 102 H N 0.953 119.971 119.070 -0.088 0.000 2.357 102 H HA 0.101 4.657 4.556 -0.000 0.000 0.301 102 H C 1.672 176.944 175.328 -0.092 0.000 1.082 102 H CA 1.360 57.347 56.048 -0.101 0.000 1.342 102 H CB -0.353 29.314 29.762 -0.157 0.000 1.389 102 H HN 0.117 nan 8.280 nan 0.000 0.511 103 L N -0.631 120.438 121.223 -0.257 0.000 2.141 103 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 103 L C 2.455 179.240 176.870 -0.142 0.000 1.094 103 L CA 1.188 55.850 54.840 -0.297 0.000 0.763 103 L CB -0.345 41.566 42.059 -0.246 0.000 0.908 103 L HN 0.332 nan 8.230 nan 0.000 0.437 104 M N 0.058 119.619 119.600 -0.064 0.000 2.175 104 M HA -0.177 4.303 4.480 -0.000 0.000 0.264 104 M C 1.562 177.862 176.300 0.000 0.000 1.063 104 M CA 1.736 57.029 55.300 -0.011 0.000 1.119 104 M CB -0.382 32.224 32.600 0.010 0.000 1.377 104 M HN 0.058 nan 8.290 nan 0.000 0.415 105 D N -0.082 120.317 120.400 -0.001 0.000 2.117 105 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 105 D C 2.083 178.397 176.300 0.022 0.000 0.987 105 D CA 1.391 55.409 54.000 0.029 0.000 0.829 105 D CB -0.324 40.525 40.800 0.082 0.000 0.961 105 D HN 0.391 nan 8.370 nan 0.000 0.460 106 L N 0.262 121.457 121.223 -0.045 0.000 2.027 106 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 106 L C 2.634 179.536 176.870 0.053 0.000 1.074 106 L CA 0.956 55.781 54.840 -0.025 0.000 0.745 106 L CB -0.407 41.554 42.059 -0.163 0.000 0.898 106 L HN -0.010 nan 8.230 nan 0.000 0.433 107 R N -0.007 120.515 120.500 0.037 0.000 2.091 107 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 107 R C 2.340 178.740 176.300 0.167 0.000 1.136 107 R CA 1.484 57.656 56.100 0.120 0.000 0.959 107 R CB -0.030 30.322 30.300 0.086 0.000 0.856 107 R HN 0.223 nan 8.270 nan 0.000 0.437 108 M N 0.049 119.708 119.600 0.098 0.000 2.254 108 M HA -0.011 4.469 4.480 -0.000 0.000 0.265 108 M C 2.362 178.691 176.300 0.048 0.000 1.066 108 M CA 1.428 56.772 55.300 0.074 0.000 1.123 108 M CB -0.840 31.783 32.600 0.038 0.000 1.388 108 M HN 0.319 nan 8.290 nan 0.000 0.425 109 A N -0.492 122.362 122.820 0.057 0.000 1.930 109 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 109 A C 2.038 179.579 177.584 -0.072 0.000 1.175 109 A CA 1.138 53.190 52.037 0.024 0.000 0.627 109 A CB -0.870 18.188 19.000 0.096 0.000 0.815 109 A HN 0.397 nan 8.150 nan 0.000 0.443 110 F N 0.878 120.716 119.950 -0.188 0.000 2.163 110 F HA 0.079 4.606 4.527 0.000 0.000 0.297 110 F C 2.491 178.152 175.800 -0.233 0.000 1.094 110 F CA 0.629 58.414 58.000 -0.360 0.000 1.290 110 F CB -0.585 38.316 39.000 -0.165 0.000 1.017 110 F HN 0.241 nan 8.300 nan 0.000 0.483 111 A N 0.578 123.334 122.820 -0.106 0.000 1.902 111 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 111 A C 2.357 179.836 177.584 -0.174 0.000 1.181 111 A CA 1.750 53.682 52.037 -0.175 0.000 0.623 111 A CB -0.743 18.372 19.000 0.192 0.000 0.818 111 A HN 0.406 nan 8.150 nan 0.000 0.443 112 R N -1.066 119.360 120.500 -0.124 0.000 2.103 112 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 112 R C 2.154 178.359 176.300 -0.158 0.000 1.142 112 R CA 1.602 57.642 56.100 -0.101 0.000 0.960 112 R CB -0.605 29.642 30.300 -0.088 0.000 0.858 112 R HN 0.548 nan 8.270 nan 0.000 0.439 113 L N 0.342 121.381 121.223 -0.306 0.000 1.994 113 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 113 L C 1.830 178.578 176.870 -0.203 0.000 1.071 113 L CA 1.798 56.440 54.840 -0.330 0.000 0.745 113 L CB -0.567 41.137 42.059 -0.593 0.000 0.892 113 L HN 0.185 nan 8.230 nan 0.000 0.431 114 C N -1.033 117.977 119.300 -0.485 0.000 2.472 114 C HA 0.009 4.469 4.460 -0.000 0.000 0.278 114 C C 2.121 176.760 174.990 -0.586 0.000 1.447 114 C CA 0.088 58.812 59.018 -0.490 0.000 1.773 114 C CB -1.585 25.518 27.740 -1.062 0.000 1.793 114 C HN 0.614 nan 8.230 nan 0.000 0.544 115 Y N -0.302 119.791 120.300 -0.346 0.000 2.481 115 Y HA 0.200 4.750 4.550 -0.000 0.000 0.258 115 Y C 1.706 177.539 175.900 -0.112 0.000 1.103 115 Y CA 0.258 58.217 58.100 -0.236 0.000 1.287 115 Y CB -0.141 38.169 38.460 -0.251 0.000 1.108 115 Y HN 0.053 nan 8.280 nan 0.000 0.529 116 S N 1.541 117.276 115.700 0.058 0.000 2.510 116 S HA 0.077 4.547 4.470 -0.000 0.000 0.279 116 S C -1.624 173.031 174.600 0.092 0.000 1.284 116 S CA -1.218 57.017 58.200 0.059 0.000 1.059 116 S CB 0.789 64.007 63.200 0.030 0.000 0.901 116 S HN 0.041 nan 8.310 nan 0.000 0.491 117 P HA -0.029 nan 4.420 nan 0.000 0.222 117 P C 0.177 177.538 177.300 0.101 0.000 1.147 117 P CA 0.826 63.971 63.100 0.075 0.000 0.790 117 P CB 0.115 31.845 31.700 0.051 0.000 0.780 118 D N -1.464 118.987 120.400 0.085 0.000 2.400 118 D HA 0.005 4.645 4.640 -0.000 0.000 0.243 118 D C 1.192 177.548 176.300 0.094 0.000 1.184 118 D CA -0.104 53.941 54.000 0.075 0.000 0.853 118 D CB -0.470 40.351 40.800 0.035 0.000 0.944 118 D HN 0.142 nan 8.370 nan 0.000 0.501 119 F N 2.332 122.276 119.950 -0.010 0.000 2.043 119 F HA -0.288 4.239 4.527 -0.000 0.000 0.297 119 F C 2.175 177.987 175.800 0.021 0.000 1.118 119 F CA 1.647 59.639 58.000 -0.013 0.000 1.202 119 F CB 0.260 39.257 39.000 -0.006 0.000 0.965 119 F HN -0.131 nan 8.300 nan 0.000 0.482 120 E N 0.441 120.743 120.200 0.169 0.000 2.153 120 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 120 E C 2.119 178.700 176.600 -0.032 0.000 0.988 120 E CA 0.890 57.328 56.400 0.063 0.000 0.811 120 E CB -0.222 29.584 29.700 0.176 0.000 0.746 120 E HN 0.394 nan 8.360 nan 0.000 0.466 121 K N 0.200 120.594 120.400 -0.009 0.000 2.217 121 K HA 0.006 4.326 4.320 -0.000 0.000 0.202 121 K C 2.124 178.696 176.600 -0.046 0.000 1.051 121 K CA 0.488 56.766 56.287 -0.016 0.000 0.952 121 K CB -0.029 32.473 32.500 0.004 0.000 0.736 121 K HN 0.233 nan 8.250 nan 0.000 0.453 122 L N 0.022 121.189 121.223 -0.094 0.000 2.477 122 L HA 0.109 4.449 4.340 -0.000 0.000 0.220 122 L C 2.376 179.178 176.870 -0.115 0.000 1.106 122 L CA 0.146 54.928 54.840 -0.096 0.000 0.851 122 L CB -0.257 41.738 42.059 -0.107 0.000 0.994 122 L HN 0.058 nan 8.230 nan 0.000 0.462 123 K N 1.457 121.725 120.400 -0.220 0.000 2.032 123 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 123 K C -0.386 176.219 176.600 0.009 0.000 1.048 123 K CA 1.689 57.875 56.287 -0.168 0.000 0.927 123 K CB -0.723 31.600 32.500 -0.295 0.000 0.712 123 K HN 0.189 nan 8.250 nan 0.000 0.441 124 P HA -0.154 nan 4.420 nan 0.000 0.217 124 P C 1.078 178.392 177.300 0.022 0.000 1.150 124 P CA 1.833 64.936 63.100 0.005 0.000 0.832 124 P CB -0.052 31.644 31.700 -0.007 0.000 0.787 125 A N -0.556 122.281 122.820 0.029 0.000 1.902 125 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 125 A C 2.402 180.034 177.584 0.079 0.000 1.181 125 A CA 1.535 53.596 52.037 0.040 0.000 0.623 125 A CB -1.969 17.052 19.000 0.035 0.000 0.818 125 A HN 0.141 nan 8.150 nan 0.000 0.443 126 Y N -0.155 120.133 120.300 -0.020 0.000 2.181 126 Y HA -0.124 4.425 4.550 -0.000 0.000 0.288 126 Y C 1.849 177.767 175.900 0.029 0.000 1.146 126 Y CA 1.617 59.718 58.100 0.002 0.000 1.164 126 Y CB -0.367 38.091 38.460 -0.004 0.000 0.982 126 Y HN 0.190 nan 8.280 nan 0.000 0.515 127 L N 0.478 121.685 121.223 -0.027 0.000 2.362 127 L HA -0.128 4.212 4.340 -0.000 0.000 0.219 127 L C 2.165 178.962 176.870 -0.122 0.000 1.134 127 L CA 1.525 56.303 54.840 -0.105 0.000 0.807 127 L CB -0.564 41.494 42.059 -0.001 0.000 0.927 127 L HN 0.276 nan 8.230 nan 0.000 0.447 128 E N -0.816 119.334 120.200 -0.083 0.000 2.051 128 E HA -0.151 4.199 4.350 -0.000 0.000 0.189 128 E C 1.933 178.482 176.600 -0.085 0.000 0.979 128 E CA 1.166 57.527 56.400 -0.065 0.000 0.803 128 E CB -0.069 29.612 29.700 -0.032 0.000 0.761 128 E HN 0.471 nan 8.360 nan 0.000 0.451 129 L N -0.463 120.701 121.223 -0.099 0.000 2.478 129 L HA 0.068 4.408 4.340 -0.000 0.000 0.223 129 L C 1.917 178.698 176.870 -0.149 0.000 1.140 129 L CA 0.912 55.699 54.840 -0.090 0.000 0.842 129 L CB -0.471 41.565 42.059 -0.040 0.000 0.953 129 L HN 0.054 nan 8.230 nan 0.000 0.452 130 L N 0.930 121.992 121.223 -0.267 0.000 2.005 130 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 130 L C 0.007 176.778 176.870 -0.165 0.000 1.072 130 L CA 1.717 56.366 54.840 -0.319 0.000 0.744 130 L CB -1.261 40.519 42.059 -0.464 0.000 0.895 130 L HN 0.315 nan 8.230 nan 0.000 0.433 131 P HA -0.149 nan 4.420 nan 0.000 0.217 131 P C 1.458 178.729 177.300 -0.049 0.000 1.148 131 P CA 1.947 65.003 63.100 -0.073 0.000 0.828 131 P CB -0.256 31.408 31.700 -0.060 0.000 0.783 132 G N 0.473 109.244 108.800 -0.049 0.000 2.394 132 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 132 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 132 G C 1.696 176.589 174.900 -0.011 0.000 1.165 132 G CA 0.479 45.564 45.100 -0.025 0.000 0.784 132 G HN 0.154 nan 8.290 nan 0.000 0.535 133 K N 0.401 120.789 120.400 -0.020 0.000 2.057 133 K HA 0.095 4.415 4.320 -0.000 0.000 0.207 133 K C 2.483 179.093 176.600 0.016 0.000 1.049 133 K CA 0.523 56.818 56.287 0.012 0.000 0.931 133 K CB -0.604 31.895 32.500 -0.001 0.000 0.714 133 K HN 0.345 nan 8.250 nan 0.000 0.440 134 L N 0.027 121.240 121.223 -0.017 0.000 2.141 134 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 134 L C 2.523 179.406 176.870 0.022 0.000 1.094 134 L CA 0.878 55.715 54.840 -0.005 0.000 0.763 134 L CB -0.264 41.778 42.059 -0.029 0.000 0.908 134 L HN 0.068 nan 8.230 nan 0.000 0.437 135 R N -0.327 120.182 120.500 0.015 0.000 2.115 135 R HA -0.135 4.205 4.340 -0.000 0.000 0.230 135 R C 2.345 178.674 176.300 0.049 0.000 1.111 135 R CA 1.024 57.139 56.100 0.024 0.000 0.976 135 R CB -0.097 30.209 30.300 0.009 0.000 0.870 135 R HN 0.350 nan 8.270 nan 0.000 0.445 136 Q N -0.483 119.352 119.800 0.057 0.000 2.030 136 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 136 Q C 1.560 177.647 176.000 0.145 0.000 0.986 136 Q CA 1.286 57.137 55.803 0.080 0.000 0.843 136 Q CB -0.041 28.739 28.738 0.070 0.000 0.904 136 Q HN 0.176 nan 8.270 nan 0.000 0.420 137 L N -0.102 121.216 121.223 0.158 0.000 2.141 137 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 137 L C 2.316 179.335 176.870 0.249 0.000 1.094 137 L CA 1.441 56.433 54.840 0.252 0.000 0.763 137 L CB -0.935 41.229 42.059 0.176 0.000 0.908 137 L HN 0.100 nan 8.230 nan 0.000 0.437 138 S N -1.123 114.655 115.700 0.129 0.000 2.368 138 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 138 S C 2.144 176.772 174.600 0.047 0.000 1.029 138 S CA 0.977 59.213 58.200 0.061 0.000 0.988 138 S CB 0.027 63.248 63.200 0.035 0.000 0.838 138 S HN 0.249 nan 8.310 nan 0.000 0.462 139 R N 0.225 120.774 120.500 0.082 0.000 2.075 139 R HA 0.075 4.415 4.340 -0.000 0.000 0.232 139 R C 1.839 178.194 176.300 0.090 0.000 1.126 139 R CA 1.344 57.486 56.100 0.069 0.000 0.963 139 R CB -0.982 29.368 30.300 0.082 0.000 0.858 139 R HN 0.465 nan 8.270 nan 0.000 0.435 140 F N 0.195 120.164 119.950 0.031 0.000 2.075 140 F HA -0.159 4.368 4.527 0.000 0.000 0.297 140 F C 1.856 177.648 175.800 -0.014 0.000 1.113 140 F CA 1.358 59.390 58.000 0.053 0.000 1.218 140 F CB -0.721 38.370 39.000 0.152 0.000 0.984 140 F HN 0.069 nan 8.300 nan 0.000 0.472 141 L N 0.417 121.579 121.223 -0.101 0.000 2.012 141 L HA 0.063 4.403 4.340 -0.000 0.000 0.210 141 L C 1.752 178.417 176.870 -0.342 0.000 1.073 141 L CA 1.856 56.417 54.840 -0.466 0.000 0.748 141 L CB -1.380 40.268 42.059 -0.685 0.000 0.891 141 L HN 0.535 nan 8.230 nan 0.000 0.431 142 G N -1.181 107.493 108.800 -0.211 0.000 2.550 142 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.277 142 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.277 142 G C 0.606 175.411 174.900 -0.157 0.000 1.190 142 G CA 1.127 46.130 45.100 -0.161 0.000 0.971 142 G HN 1.070 nan 8.290 nan 0.000 0.559 143 S N 0.185 115.799 115.700 -0.143 0.000 2.597 143 S HA 0.376 4.846 4.470 -0.000 0.000 0.224 143 S C 0.972 175.475 174.600 -0.161 0.000 0.955 143 S CA 0.792 58.913 58.200 -0.133 0.000 0.933 143 S CB 0.236 63.376 63.200 -0.101 0.000 0.788 143 S HN 0.760 nan 8.310 nan 0.000 0.488 144 R N 1.413 121.794 120.500 -0.199 0.000 2.694 144 R HA 0.195 4.535 4.340 -0.000 0.000 0.268 144 R C 1.669 177.805 176.300 -0.273 0.000 1.061 144 R CA 0.593 56.564 56.100 -0.215 0.000 1.133 144 R CB 0.481 30.642 30.300 -0.233 0.000 1.020 144 R HN 0.353 nan 8.270 nan 0.000 0.475 145 S N 2.484 117.981 115.700 -0.337 0.000 2.345 145 S HA -0.030 4.440 4.470 -0.000 0.000 0.219 145 S C 0.107 174.235 174.600 -0.786 0.000 1.031 145 S CA 0.361 58.169 58.200 -0.653 0.000 0.984 145 S CB 0.080 62.819 63.200 -0.770 0.000 0.874 145 S HN 0.528 nan 8.310 nan 0.000 0.451 146 W N -1.521 119.808 121.300 0.048 0.000 2.804 146 W HA 0.585 5.245 4.660 -0.000 0.000 0.352 146 W C 0.591 177.120 176.519 0.017 0.000 1.153 146 W CA -1.157 56.271 57.345 0.137 0.000 1.119 146 W CB 0.313 29.877 29.460 0.173 0.000 1.448 146 W HN -0.045 nan 8.180 nan 0.000 0.600 147 F N 0.215 120.385 119.950 0.368 0.000 2.367 147 F HA -0.052 4.475 4.527 0.000 0.000 0.298 147 F C 1.653 177.550 175.800 0.161 0.000 1.094 147 F CA 1.157 59.261 58.000 0.173 0.000 1.409 147 F CB -0.119 38.949 39.000 0.113 0.000 1.064 147 F HN -0.023 nan 8.300 nan 0.000 0.528 148 V N -1.785 118.334 119.914 0.342 0.000 3.661 148 V HA 0.476 4.596 4.120 -0.000 0.000 0.271 148 V C 1.089 177.277 176.094 0.156 0.000 1.315 148 V CA 0.739 63.180 62.300 0.235 0.000 1.072 148 V CB -0.013 31.927 31.823 0.195 0.000 0.830 148 V HN 0.417 nan 8.190 nan 0.000 0.443 149 G N 0.129 109.031 108.800 0.169 0.000 2.530 149 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.081 149 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.081 149 G C -0.521 174.482 174.900 0.173 0.000 1.062 149 G CA 0.316 45.485 45.100 0.116 0.000 1.108 149 G HN 0.094 nan 8.290 nan 0.000 0.466 150 D N 0.877 121.382 120.400 0.175 0.000 2.271 150 D HA 0.181 4.821 4.640 -0.000 0.000 0.206 150 D C 0.760 177.299 176.300 0.399 0.000 0.967 150 D CA 0.806 54.934 54.000 0.214 0.000 0.867 150 D CB 0.253 41.133 40.800 0.133 0.000 0.960 150 D HN 0.071 nan 8.370 nan 0.000 0.509 151 K N 1.061 121.646 120.400 0.309 0.000 2.156 151 K HA 0.259 4.579 4.320 -0.000 0.000 0.271 151 K C -0.156 176.516 176.600 0.121 0.000 0.995 151 K CA -1.012 55.408 56.287 0.222 0.000 0.890 151 K CB 2.081 34.665 32.500 0.141 0.000 1.073 151 K HN 0.003 nan 8.250 nan 0.000 0.454 152 L N 2.782 123.861 121.223 -0.240 0.000 2.455 152 L HA 0.079 4.419 4.340 -0.000 0.000 0.272 152 L C 0.175 176.997 176.870 -0.080 0.000 1.174 152 L CA 0.914 55.464 54.840 -0.484 0.000 0.869 152 L CB 0.278 41.857 42.059 -0.801 0.000 1.130 152 L HN 0.820 nan 8.230 nan 0.000 0.474 153 T N 0.886 115.461 114.554 0.035 0.000 2.864 153 T HA 0.375 4.725 4.350 -0.000 0.000 0.289 153 T C 0.778 175.579 174.700 0.168 0.000 1.082 153 T CA -0.025 62.141 62.100 0.110 0.000 1.009 153 T CB 0.618 69.530 68.868 0.074 0.000 1.234 153 T HN 0.463 nan 8.240 nan 0.000 0.526 154 F N 0.845 120.822 119.950 0.045 0.000 2.365 154 F HA 0.077 4.604 4.527 -0.000 0.000 0.300 154 F C 1.752 177.646 175.800 0.156 0.000 1.090 154 F CA 0.677 58.665 58.000 -0.021 0.000 1.408 154 F CB -1.408 37.518 39.000 -0.123 0.000 1.060 154 F HN 0.319 nan 8.300 nan 0.000 0.534 155 V N -1.377 118.157 119.914 -0.634 0.000 2.809 155 V HA -0.171 3.949 4.120 -0.000 0.000 0.256 155 V C 1.797 177.840 176.094 -0.085 0.000 1.080 155 V CA 1.725 63.737 62.300 -0.480 0.000 1.102 155 V CB -0.923 30.602 31.823 -0.498 0.000 0.705 155 V HN 0.301 nan 8.190 nan 0.000 0.475 156 D N 0.398 120.889 120.400 0.151 0.000 2.224 156 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 156 D C 1.891 178.299 176.300 0.181 0.000 0.965 156 D CA 1.292 55.488 54.000 0.327 0.000 0.852 156 D CB -0.056 40.979 40.800 0.391 0.000 0.947 156 D HN 0.535 nan 8.370 nan 0.000 0.494 157 F N 0.802 120.759 119.950 0.011 0.000 2.293 157 F HA 0.037 4.564 4.527 -0.000 0.000 0.297 157 F C 2.387 178.200 175.800 0.021 0.000 1.089 157 F CA 0.356 58.341 58.000 -0.026 0.000 1.377 157 F CB -0.505 38.552 39.000 0.095 0.000 1.051 157 F HN -0.111 nan 8.300 nan 0.000 0.511 158 L N -0.665 120.674 121.223 0.193 0.000 2.072 158 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 158 L C 2.721 179.579 176.870 -0.021 0.000 1.079 158 L CA 1.052 55.939 54.840 0.078 0.000 0.752 158 L CB -1.069 41.000 42.059 0.017 0.000 0.906 158 L HN 0.111 nan 8.230 nan 0.000 0.436 159 A N -0.314 122.444 122.820 -0.103 0.000 1.877 159 A HA -0.302 4.018 4.320 -0.000 0.000 0.216 159 A C 2.226 179.791 177.584 -0.033 0.000 1.186 159 A CA 1.750 53.650 52.037 -0.228 0.000 0.620 159 A CB -0.996 17.687 19.000 -0.529 0.000 0.822 159 A HN 0.471 nan 8.150 nan 0.000 0.443 160 Y N 1.001 121.303 120.300 0.004 0.000 2.097 160 Y HA -0.283 4.267 4.550 -0.000 0.000 0.282 160 Y C 2.128 178.027 175.900 -0.003 0.000 1.152 160 Y CA 2.366 60.459 58.100 -0.012 0.000 1.136 160 Y CB -0.429 37.644 38.460 -0.644 0.000 0.975 160 Y HN 0.439 nan 8.280 nan 0.000 0.498 161 D N -0.487 119.918 120.400 0.009 0.000 2.117 161 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 161 D C 2.162 178.419 176.300 -0.071 0.000 0.987 161 D CA 1.692 55.721 54.000 0.048 0.000 0.829 161 D CB -0.340 40.598 40.800 0.229 0.000 0.961 161 D HN 0.284 nan 8.370 nan 0.000 0.460 162 V N 0.349 120.218 119.914 -0.075 0.000 2.307 162 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 162 V C 2.700 178.704 176.094 -0.150 0.000 1.045 162 V CA 1.215 63.453 62.300 -0.103 0.000 1.024 162 V CB -0.417 31.331 31.823 -0.126 0.000 0.651 162 V HN 0.285 nan 8.190 nan 0.000 0.449 163 L N -0.123 121.009 121.223 -0.152 0.000 2.141 163 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 163 L C 2.356 179.131 176.870 -0.157 0.000 1.094 163 L CA 1.577 56.339 54.840 -0.129 0.000 0.763 163 L CB -0.535 41.495 42.059 -0.048 0.000 0.908 163 L HN 0.382 nan 8.230 nan 0.000 0.437 164 D N -0.099 120.142 120.400 -0.266 0.000 2.117 164 D HA -0.209 4.431 4.640 -0.000 0.000 0.197 164 D C 2.217 178.453 176.300 -0.106 0.000 0.987 164 D CA 1.336 55.188 54.000 -0.247 0.000 0.829 164 D CB 0.118 40.669 40.800 -0.414 0.000 0.961 164 D HN 0.303 nan 8.370 nan 0.000 0.460 165 Q N -0.770 118.959 119.800 -0.118 0.000 2.124 165 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 165 Q C 2.117 178.007 176.000 -0.183 0.000 0.977 165 Q CA 0.905 56.663 55.803 -0.075 0.000 0.850 165 Q CB 0.016 28.705 28.738 -0.081 0.000 0.901 165 Q HN 0.263 nan 8.270 nan 0.000 0.429 166 Q N 0.405 120.053 119.800 -0.253 0.000 2.079 166 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 166 Q C 1.959 177.938 176.000 -0.034 0.000 0.974 166 Q CA 1.428 57.092 55.803 -0.232 0.000 0.840 166 Q CB -0.268 28.355 28.738 -0.191 0.000 0.898 166 Q HN 0.199 nan 8.270 nan 0.000 0.430 167 R N 0.029 120.518 120.500 -0.018 0.000 2.148 167 R HA 0.031 4.371 4.340 -0.000 0.000 0.223 167 R C 1.837 178.191 176.300 0.089 0.000 1.088 167 R CA 1.139 57.257 56.100 0.029 0.000 0.985 167 R CB -0.142 30.170 30.300 0.020 0.000 0.880 167 R HN 0.143 nan 8.270 nan 0.000 0.451 168 M N -0.623 119.063 119.600 0.143 0.000 2.349 168 M HA -0.005 4.475 4.480 -0.000 0.000 0.266 168 M C 1.629 178.159 176.300 0.384 0.000 1.076 168 M CA 0.971 56.433 55.300 0.271 0.000 1.126 168 M CB -0.559 32.253 32.600 0.353 0.000 1.392 168 M HN 0.141 nan 8.290 nan 0.000 0.440 169 F N 1.004 120.979 119.950 0.042 0.000 2.053 169 F HA 0.007 4.534 4.527 -0.000 0.000 0.292 169 F C 1.147 176.920 175.800 -0.045 0.000 1.125 169 F CA 1.014 58.911 58.000 -0.172 0.000 1.193 169 F CB 0.077 38.850 39.000 -0.379 0.000 0.996 169 F HN -0.147 nan 8.300 nan 0.000 0.470 170 V N 2.591 122.440 119.914 -0.109 0.000 2.315 170 V HA 0.346 4.466 4.120 -0.000 0.000 0.265 170 V C -2.153 173.914 176.094 -0.045 0.000 1.019 170 V CA -1.523 60.672 62.300 -0.176 0.000 0.824 170 V CB 0.712 32.419 31.823 -0.192 0.000 1.072 170 V HN 0.039 nan 8.190 nan 0.000 0.448 171 P HA -0.061 nan 4.420 nan 0.000 0.225 171 P C 0.963 178.265 177.300 0.005 0.000 1.148 171 P CA 1.195 64.306 63.100 0.018 0.000 0.779 171 P CB 0.127 31.851 31.700 0.040 0.000 0.780 172 D N -2.097 118.294 120.400 -0.014 0.000 2.349 172 D HA -0.038 4.602 4.640 -0.000 0.000 0.215 172 D C 0.196 176.485 176.300 -0.018 0.000 1.016 172 D CA -0.131 53.861 54.000 -0.014 0.000 0.870 172 D CB -0.856 39.932 40.800 -0.021 0.000 0.917 172 D HN 0.053 nan 8.370 nan 0.000 0.524 173 C N 3.476 122.762 119.300 -0.024 0.000 2.638 173 C HA 0.074 4.534 4.460 -0.000 0.000 0.410 173 C C -0.726 174.254 174.990 -0.016 0.000 1.404 173 C CA -1.131 57.870 59.018 -0.028 0.000 1.651 173 C CB 0.521 28.240 27.740 -0.034 0.000 2.495 173 C HN 0.221 nan 8.230 nan 0.000 0.606 174 P HA -0.012 nan 4.420 nan 0.000 0.225 174 P C 0.802 178.097 177.300 -0.007 0.000 1.156 174 P CA 1.241 64.335 63.100 -0.010 0.000 0.787 174 P CB 0.138 31.831 31.700 -0.012 0.000 0.802 175 E N -0.592 119.601 120.200 -0.013 0.000 2.482 175 E HA 0.061 4.411 4.350 -0.000 0.000 0.196 175 E C 1.732 178.332 176.600 -0.001 0.000 1.047 175 E CA 0.332 56.726 56.400 -0.009 0.000 0.869 175 E CB -0.802 28.887 29.700 -0.019 0.000 0.836 175 E HN 0.273 nan 8.360 nan 0.000 0.520 176 L N -0.154 121.069 121.223 0.001 0.000 2.446 176 L HA 0.065 4.405 4.340 -0.000 0.000 0.219 176 L C 0.486 177.372 176.870 0.027 0.000 1.116 176 L CA 0.087 54.937 54.840 0.015 0.000 0.844 176 L CB 0.291 42.357 42.059 0.012 0.000 0.970 176 L HN 0.026 nan 8.230 nan 0.000 0.457 177 Q N -0.321 119.490 119.800 0.019 0.000 2.299 177 Q HA 0.550 4.890 4.340 -0.000 0.000 0.246 177 Q C 0.429 176.440 176.000 0.017 0.000 0.935 177 Q CA 0.845 56.660 55.803 0.021 0.000 0.887 177 Q CB 1.433 30.179 28.738 0.013 0.000 1.223 177 Q HN 0.238 nan 8.270 nan 0.000 0.439 178 G N 1.882 110.693 108.800 0.018 0.000 2.341 178 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.196 178 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.196 178 G C 0.231 175.141 174.900 0.017 0.000 1.231 178 G CA -0.101 45.005 45.100 0.011 0.000 1.155 178 G HN 0.682 nan 8.290 nan 0.000 0.529 179 N N 0.885 119.587 118.700 0.004 0.000 2.381 179 N HA 0.003 4.743 4.740 -0.000 0.000 0.182 179 N C 2.303 177.840 175.510 0.044 0.000 1.025 179 N CA 1.702 54.751 53.050 -0.002 0.000 0.888 179 N CB -0.194 38.265 38.487 -0.047 0.000 0.965 179 N HN 0.570 nan 8.380 nan 0.000 0.438 180 L N -0.043 121.215 121.223 0.057 0.000 2.156 180 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 180 L C 2.324 179.298 176.870 0.174 0.000 1.095 180 L CA 0.687 55.595 54.840 0.114 0.000 0.770 180 L CB -0.285 41.821 42.059 0.079 0.000 0.914 180 L HN 0.177 nan 8.230 nan 0.000 0.439 181 S N -0.579 115.190 115.700 0.115 0.000 2.387 181 S HA -0.160 4.310 4.470 -0.000 0.000 0.226 181 S C 1.843 176.516 174.600 0.122 0.000 1.026 181 S CA 0.988 59.256 58.200 0.113 0.000 0.972 181 S CB 0.033 63.275 63.200 0.069 0.000 0.814 181 S HN 0.457 nan 8.310 nan 0.000 0.477 182 Q N -0.531 119.327 119.800 0.096 0.000 2.291 182 Q HA -0.040 4.300 4.340 -0.000 0.000 0.205 182 Q C 1.698 177.754 176.000 0.094 0.000 0.970 182 Q CA 1.080 56.922 55.803 0.064 0.000 0.876 182 Q CB -0.225 28.523 28.738 0.017 0.000 0.935 182 Q HN 0.642 nan 8.270 nan 0.000 0.455 183 F N 0.913 120.882 119.950 0.031 0.000 2.128 183 F HA -0.091 4.436 4.527 0.000 0.000 0.295 183 F C 1.630 177.563 175.800 0.222 0.000 1.100 183 F CA 0.964 59.018 58.000 0.090 0.000 1.260 183 F CB -0.011 39.048 39.000 0.097 0.000 1.009 183 F HN -0.069 nan 8.300 nan 0.000 0.476 184 L N 0.144 121.535 121.223 0.280 0.000 2.042 184 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 184 L C 2.522 179.508 176.870 0.193 0.000 1.076 184 L CA 1.722 56.730 54.840 0.280 0.000 0.749 184 L CB -0.786 41.449 42.059 0.293 0.000 0.893 184 L HN 0.229 nan 8.230 nan 0.000 0.432 185 Q N -0.697 119.176 119.800 0.121 0.000 2.119 185 Q HA -0.153 4.187 4.340 -0.000 0.000 0.201 185 Q C 2.345 178.363 176.000 0.029 0.000 0.972 185 Q CA 1.177 57.027 55.803 0.078 0.000 0.847 185 Q CB -0.025 28.746 28.738 0.056 0.000 0.903 185 Q HN 0.368 nan 8.270 nan 0.000 0.433 186 R N -0.562 119.935 120.500 -0.005 0.000 2.115 186 R HA -0.120 4.220 4.340 -0.000 0.000 0.230 186 R C 1.948 178.281 176.300 0.056 0.000 1.111 186 R CA 1.066 57.161 56.100 -0.008 0.000 0.976 186 R CB -0.187 30.054 30.300 -0.099 0.000 0.870 186 R HN 0.239 nan 8.270 nan 0.000 0.445 187 F N 1.850 121.667 119.950 -0.221 0.000 2.163 187 F HA -0.080 4.447 4.527 0.000 0.000 0.297 187 F C 1.790 177.384 175.800 -0.342 0.000 1.094 187 F CA 1.353 59.129 58.000 -0.373 0.000 1.290 187 F CB 0.142 38.730 39.000 -0.686 0.000 1.017 187 F HN -0.084 nan 8.300 nan 0.000 0.483 188 E N -0.134 120.014 120.200 -0.086 0.000 2.347 188 E HA -0.063 4.287 4.350 -0.000 0.000 0.196 188 E C 1.941 178.459 176.600 -0.137 0.000 1.008 188 E CA 0.565 56.891 56.400 -0.123 0.000 0.852 188 E CB -0.158 29.568 29.700 0.044 0.000 0.783 188 E HN 0.466 nan 8.360 nan 0.000 0.505 189 A N 0.702 123.460 122.820 -0.104 0.000 2.218 189 A HA 0.091 4.411 4.320 -0.000 0.000 0.209 189 A C 0.931 178.461 177.584 -0.091 0.000 1.168 189 A CA -0.133 51.861 52.037 -0.071 0.000 0.804 189 A CB -0.090 18.893 19.000 -0.029 0.000 0.834 189 A HN 0.079 nan 8.150 nan 0.000 0.482 190 L N 0.471 121.593 121.223 -0.169 0.000 2.525 190 L HA -0.011 4.329 4.340 -0.000 0.000 0.278 190 L C 1.471 178.271 176.870 -0.117 0.000 1.218 190 L CA -0.282 54.465 54.840 -0.154 0.000 0.878 190 L CB 0.400 42.261 42.059 -0.329 0.000 1.127 190 L HN 0.388 nan 8.230 nan 0.000 0.492 191 E N 2.074 122.238 120.200 -0.060 0.000 2.058 191 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 191 E C 1.618 178.181 176.600 -0.061 0.000 0.997 191 E CA 1.551 57.918 56.400 -0.056 0.000 0.801 191 E CB 0.174 29.847 29.700 -0.044 0.000 0.746 191 E HN 0.504 nan 8.360 nan 0.000 0.450 192 K N -0.004 120.356 120.400 -0.067 0.000 2.426 192 K HA 0.011 4.331 4.320 -0.000 0.000 0.193 192 K C 1.511 178.100 176.600 -0.020 0.000 1.028 192 K CA 0.387 56.644 56.287 -0.051 0.000 1.047 192 K CB 0.387 32.828 32.500 -0.100 0.000 0.821 192 K HN 0.145 nan 8.250 nan 0.000 0.513 193 I N 1.666 122.187 120.570 -0.082 0.000 2.400 193 I HA -0.075 4.095 4.170 -0.000 0.000 0.248 193 I C 2.239 178.288 176.117 -0.114 0.000 1.109 193 I CA 0.717 61.936 61.300 -0.135 0.000 1.425 193 I CB -1.124 36.595 38.000 -0.468 0.000 1.094 193 I HN 0.094 nan 8.210 nan 0.000 0.425 194 S N 1.045 116.664 115.700 -0.134 0.000 2.359 194 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 194 S C 2.179 176.725 174.600 -0.090 0.000 1.039 194 S CA 1.869 59.999 58.200 -0.117 0.000 1.042 194 S CB -0.247 62.901 63.200 -0.086 0.000 0.915 194 S HN 0.529 nan 8.310 nan 0.000 0.439 195 A N -0.322 122.474 122.820 -0.040 0.000 2.015 195 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 195 A C 1.934 179.536 177.584 0.030 0.000 1.163 195 A CA 1.493 53.524 52.037 -0.009 0.000 0.646 195 A CB -0.799 18.205 19.000 0.007 0.000 0.806 195 A HN 0.668 nan 8.150 nan 0.000 0.448 196 Y N 0.308 120.557 120.300 -0.085 0.000 2.242 196 Y HA -0.101 4.449 4.550 -0.000 0.000 0.291 196 Y C 2.129 177.946 175.900 -0.138 0.000 1.137 196 Y CA 1.720 59.789 58.100 -0.052 0.000 1.181 196 Y CB -0.303 38.142 38.460 -0.026 0.000 0.989 196 Y HN 0.291 nan 8.280 nan 0.000 0.527 197 M N -1.055 118.278 119.600 -0.445 0.000 2.419 197 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 197 M C 1.877 177.968 176.300 -0.348 0.000 1.082 197 M CA 1.019 55.844 55.300 -0.791 0.000 1.119 197 M CB -0.123 32.050 32.600 -0.710 0.000 1.398 197 M HN -0.017 nan 8.290 nan 0.000 0.453 198 R N 1.069 121.459 120.500 -0.184 0.000 2.236 198 R HA 0.023 4.363 4.340 -0.000 0.000 0.208 198 R C 1.287 177.564 176.300 -0.039 0.000 1.036 198 R CA 0.513 56.566 56.100 -0.079 0.000 1.001 198 R CB -0.108 30.163 30.300 -0.049 0.000 0.896 198 R HN 0.434 nan 8.270 nan 0.000 0.464 199 S N -2.816 112.854 115.700 -0.049 0.000 2.690 199 S HA 0.455 4.925 4.470 -0.000 0.000 0.285 199 S C 1.127 175.744 174.600 0.028 0.000 1.135 199 S CA -0.363 57.841 58.200 0.006 0.000 1.020 199 S CB 1.438 64.667 63.200 0.047 0.000 1.159 199 S HN 0.128 nan 8.310 nan 0.000 0.534 200 G N -0.855 107.976 108.800 0.052 0.000 3.277 200 G HA2 0.182 4.142 3.960 -0.000 0.000 0.243 200 G HA3 0.182 4.142 3.960 -0.000 0.000 0.243 200 G C 1.012 175.964 174.900 0.085 0.000 1.107 200 G CA -0.532 44.607 45.100 0.064 0.000 0.771 200 G HN 0.661 nan 8.290 nan 0.000 0.544 201 R N -0.600 119.967 120.500 0.112 0.000 2.275 201 R HA 0.141 4.481 4.340 -0.000 0.000 0.199 201 R C 0.042 176.448 176.300 0.176 0.000 0.989 201 R CA -0.284 55.936 56.100 0.200 0.000 1.016 201 R CB 0.096 30.630 30.300 0.390 0.000 0.918 201 R HN 0.307 nan 8.270 nan 0.000 0.473 202 F N 1.434 121.274 119.950 -0.184 0.000 2.427 202 F HA 0.262 4.789 4.527 0.000 0.000 0.352 202 F C -0.010 175.786 175.800 -0.007 0.000 1.100 202 F CA -1.007 56.822 58.000 -0.284 0.000 1.191 202 F CB 0.919 39.657 39.000 -0.436 0.000 1.128 202 F HN -0.230 nan 8.300 nan 0.000 0.533 203 M N 7.155 126.371 119.600 -0.641 0.000 2.065 203 M HA 0.253 4.733 4.480 -0.000 0.000 0.332 203 M C 0.434 176.345 176.300 -0.647 0.000 0.988 203 M CA 0.058 55.105 55.300 -0.421 0.000 0.944 203 M CB 0.787 33.357 32.600 -0.050 0.000 1.357 203 M HN 0.718 nan 8.290 nan 0.000 0.388 204 K N 1.761 121.746 120.400 -0.692 0.000 2.418 204 K HA 0.436 4.756 4.320 -0.000 0.000 0.195 204 K C -0.331 176.132 176.600 -0.229 0.000 1.035 204 K CA 0.500 56.538 56.287 -0.415 0.000 1.003 204 K CB 0.392 32.800 32.500 -0.152 0.000 0.793 204 K HN 0.704 nan 8.250 nan 0.000 0.494 205 A N 1.051 123.757 122.820 -0.190 0.000 2.608 205 A HA 0.454 4.774 4.320 -0.000 0.000 0.292 205 A C -2.912 174.632 177.584 -0.068 0.000 1.066 205 A CA -1.303 50.657 52.037 -0.127 0.000 0.676 205 A CB 1.268 20.201 19.000 -0.111 0.000 1.277 205 A HN -0.070 nan 8.150 nan 0.000 0.413 206 P HA 0.439 nan 4.420 nan 0.000 0.282 206 P C 0.472 177.722 177.300 -0.083 0.000 1.249 206 P CA -0.322 62.740 63.100 -0.063 0.000 0.806 206 P CB 0.880 32.579 31.700 -0.001 0.000 0.984 207 I N 0.549 121.005 120.570 -0.189 0.000 2.315 207 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 207 I C 0.748 176.634 176.117 -0.386 0.000 1.117 207 I CA 1.516 62.607 61.300 -0.348 0.000 1.404 207 I CB -0.268 37.417 38.000 -0.524 0.000 1.071 207 I HN 0.200 nan 8.210 nan 0.000 0.419 208 F N -1.249 118.731 119.950 0.050 0.000 2.575 208 F HA 0.287 4.814 4.527 0.000 0.000 0.330 208 F C 0.171 176.013 175.800 0.070 0.000 1.056 208 F CA -1.551 56.486 58.000 0.062 0.000 0.964 208 F CB 0.399 39.289 39.000 -0.183 0.000 1.258 208 F HN -0.086 nan 8.300 nan 0.000 0.484 209 W N 1.555 122.948 121.300 0.155 0.000 2.160 209 W HA -0.092 4.568 4.660 -0.000 0.000 0.352 209 W C 0.206 176.593 176.519 -0.220 0.000 1.288 209 W CA -0.144 57.064 57.345 -0.228 0.000 1.279 209 W CB 0.444 29.814 29.460 -0.151 0.000 1.181 209 W HN 0.535 nan 8.180 nan 0.000 0.593 210 Y N 0.861 120.639 120.300 -0.870 0.000 2.574 210 Y HA -0.159 4.390 4.550 -0.000 0.000 0.294 210 Y C 2.622 178.185 175.900 -0.561 0.000 1.142 210 Y CA 1.529 59.149 58.100 -0.801 0.000 1.314 210 Y CB -1.454 36.268 38.460 -1.230 0.000 0.991 210 Y HN 0.311 nan 8.280 nan 0.000 0.555 211 T N -2.230 112.162 114.554 -0.269 0.000 3.194 211 T HA 0.436 4.786 4.350 -0.000 0.000 0.251 211 T C 0.795 175.510 174.700 0.025 0.000 1.132 211 T CA 0.140 62.237 62.100 -0.005 0.000 1.028 211 T CB -0.608 68.376 68.868 0.193 0.000 0.976 211 T HN 0.196 nan 8.240 nan 0.000 0.535 212 A N 0.870 123.627 122.820 -0.106 0.000 2.340 212 A HA 0.666 4.986 4.320 -0.000 0.000 0.268 212 A C 0.844 178.259 177.584 -0.282 0.000 1.100 212 A CA -0.671 51.151 52.037 -0.358 0.000 0.803 212 A CB 0.279 18.918 19.000 -0.603 0.000 1.043 212 A HN 0.326 nan 8.150 nan 0.000 0.488 213 L N 0.128 121.142 121.223 -0.348 0.000 2.558 213 L HA 0.186 4.526 4.340 -0.000 0.000 0.225 213 L C -0.013 176.537 176.870 -0.534 0.000 1.128 213 L CA 0.694 55.295 54.840 -0.400 0.000 0.868 213 L CB -0.521 41.295 42.059 -0.406 0.000 1.006 213 L HN 0.746 nan 8.230 nan 0.000 0.454 214 W N -0.662 120.282 121.300 -0.593 0.000 2.915 214 W HA 0.518 5.178 4.660 -0.000 0.000 0.337 214 W C -0.415 176.068 176.519 -0.059 0.000 1.102 214 W CA -0.632 56.516 57.345 -0.328 0.000 1.224 214 W CB 1.376 30.719 29.460 -0.194 0.000 1.416 214 W HN -0.139 nan 8.180 nan 0.000 0.503 215 N N 0.869 118.867 118.700 -1.169 0.000 3.116 215 N HA 0.207 4.947 4.740 -0.000 0.000 0.244 215 N C 0.042 174.818 175.510 -1.224 0.000 1.485 215 N CA -0.576 51.885 53.050 -0.981 0.000 0.884 215 N CB 1.422 39.666 38.487 -0.406 0.000 1.415 215 N HN 0.596 nan 8.380 nan 0.000 0.524 216 N N -0.318 117.968 118.700 -0.691 0.000 2.348 216 N HA 0.247 4.987 4.740 -0.000 0.000 0.183 216 N C -0.387 174.983 175.510 -0.234 0.000 1.094 216 N CA 0.226 53.040 53.050 -0.393 0.000 0.885 216 N CB 1.125 39.501 38.487 -0.186 0.000 1.065 216 N HN 0.188 nan 8.380 nan 0.000 0.472 217 K N 0.000 120.267 120.400 -0.222 0.000 2.780 217 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 217 K CA 0.000 56.190 56.287 -0.162 0.000 0.838 217 K CB 0.000 32.433 32.500 -0.112 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543