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 2pke_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTPIAQRDG QAIQLVGFDG DDTLWKSEDY YRTAEADFEA ILSGYLDXXX DATA SEQUENCE XXXQQHLLAV ERRNLKIFGY GAKGXTLSXI ETAIELTEAR IEARDIQRIV DATA SEQUENCE EIGRATLQHP VEVIAGVREA VAAIAADYAV VLITKGDLFH QEQKIEQSGL DATA SEQUENCE SDLFPRIEVV SEKDPQTYAR VLSEFDLPAE RFVXIGNSLR SDVEPVLAIG DATA SEQUENCE GWGIYTPYAX XXXXXXXXXX XXDEPRLREV PDPSGWPAAV RALDAQAGRQ DATA SEQUENCE Q 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.810 174.900 -0.150 0.000 0.946 0 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 3 P HA 0.222 nan 4.420 nan 0.000 0.262 3 P C -0.021 177.396 177.300 0.194 0.000 1.182 3 P CA -0.476 62.718 63.100 0.157 0.000 0.761 3 P CB 0.158 31.912 31.700 0.089 0.000 0.795 4 I N 2.347 123.061 120.570 0.241 0.000 2.648 4 I HA 0.056 4.225 4.170 -0.001 0.000 0.284 4 I C 1.008 177.182 176.117 0.095 0.000 1.153 4 I CA -0.618 60.773 61.300 0.152 0.000 1.426 4 I CB -0.219 37.828 38.000 0.078 0.000 1.381 4 I HN 0.360 nan 8.210 nan 0.000 0.571 5 A N 7.713 130.576 122.820 0.072 0.000 2.396 5 A HA 0.250 4.569 4.320 -0.001 0.000 0.279 5 A C 0.295 177.901 177.584 0.037 0.000 1.165 5 A CA -0.405 51.661 52.037 0.048 0.000 0.824 5 A CB -0.168 18.854 19.000 0.037 0.000 1.100 5 A HN 0.752 nan 8.150 nan 0.000 0.516 6 Q N 1.768 121.589 119.800 0.035 0.000 2.235 6 Q HA 0.350 4.690 4.340 -0.001 0.000 0.250 6 Q C -0.328 175.680 176.000 0.012 0.000 0.909 6 Q CA -0.314 55.507 55.803 0.029 0.000 0.910 6 Q CB 1.705 30.467 28.738 0.039 0.000 1.223 6 Q HN 0.718 nan 8.270 nan 0.000 0.432 7 R N 1.466 121.965 120.500 -0.002 0.000 2.428 7 R HA 0.239 4.579 4.340 -0.001 0.000 0.294 7 R C -0.662 175.629 176.300 -0.015 0.000 1.000 7 R CA -0.698 55.390 56.100 -0.021 0.000 0.960 7 R CB 0.863 31.129 30.300 -0.056 0.000 1.076 7 R HN 0.561 nan 8.270 nan 0.000 0.475 8 D N 0.154 120.546 120.400 -0.014 0.000 2.358 8 D HA 0.160 4.799 4.640 -0.001 0.000 0.244 8 D C 1.278 177.565 176.300 -0.021 0.000 1.163 8 D CA 0.835 54.829 54.000 -0.010 0.000 0.945 8 D CB 1.064 41.860 40.800 -0.007 0.000 1.152 8 D HN 0.760 nan 8.370 nan 0.000 0.451 9 G N 0.429 109.220 108.800 -0.016 0.000 2.159 9 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.256 9 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.256 9 G C 0.083 174.966 174.900 -0.028 0.000 0.977 9 G CA 0.881 45.968 45.100 -0.022 0.000 0.652 9 G HN 0.702 nan 8.290 nan 0.000 0.531 10 Q N -1.908 117.878 119.800 -0.023 0.000 2.456 10 Q HA 0.843 5.182 4.340 -0.001 0.000 0.284 10 Q C 0.443 176.450 176.000 0.012 0.000 1.061 10 Q CA -0.217 55.578 55.803 -0.014 0.000 0.799 10 Q CB 1.469 30.180 28.738 -0.044 0.000 1.445 10 Q HN 0.822 nan 8.270 nan 0.000 0.411 11 A N 1.820 124.651 122.820 0.018 0.000 1.909 11 A HA 0.252 4.572 4.320 -0.001 0.000 0.209 11 A C 0.735 178.345 177.584 0.044 0.000 1.247 11 A CA 0.278 52.328 52.037 0.021 0.000 0.660 11 A CB 0.222 19.215 19.000 -0.012 0.000 0.910 11 A HN 0.634 nan 8.150 nan 0.000 0.465 12 I N 1.264 121.853 120.570 0.031 0.000 2.529 12 I HA 0.131 4.301 4.170 -0.001 0.000 0.284 12 I C 0.616 176.859 176.117 0.209 0.000 1.082 12 I CA 0.371 61.699 61.300 0.047 0.000 1.406 12 I CB 1.012 38.921 38.000 -0.151 0.000 1.405 12 I HN 0.408 nan 8.210 nan 0.000 0.548 13 Q N 4.355 124.257 119.800 0.170 0.000 2.280 13 Q HA 0.276 4.615 4.340 -0.001 0.000 0.244 13 Q C -0.430 175.673 176.000 0.172 0.000 0.847 13 Q CA 0.029 55.938 55.803 0.177 0.000 0.945 13 Q CB 1.439 30.236 28.738 0.098 0.000 1.115 13 Q HN 0.510 nan 8.270 nan 0.000 0.513 14 L N 0.446 121.747 121.223 0.131 0.000 2.464 14 L HA 0.489 4.829 4.340 -0.001 0.000 0.266 14 L C -1.565 175.326 176.870 0.034 0.000 0.965 14 L CA -0.803 54.092 54.840 0.093 0.000 0.833 14 L CB 2.308 44.385 42.059 0.030 0.000 1.296 14 L HN -0.276 nan 8.230 nan 0.000 0.405 15 V N 4.107 124.003 119.914 -0.030 0.000 2.409 15 V HA 0.812 4.932 4.120 -0.001 0.000 0.291 15 V C 0.541 176.540 176.094 -0.159 0.000 1.020 15 V CA -0.280 61.847 62.300 -0.289 0.000 0.848 15 V CB 1.380 32.977 31.823 -0.377 0.000 0.990 15 V HN 0.908 nan 8.190 nan 0.000 0.430 16 G N 3.181 111.802 108.800 -0.299 0.000 2.389 16 G HA2 0.709 4.669 3.960 -0.001 0.000 0.328 16 G HA3 0.709 4.669 3.960 -0.001 0.000 0.328 16 G C -1.340 173.320 174.900 -0.400 0.000 1.133 16 G CA -0.292 44.814 45.100 0.010 0.000 0.891 16 G HN 0.398 nan 8.290 nan 0.000 0.485 17 F N 0.110 120.032 119.950 -0.047 0.000 2.529 17 F HA 0.315 4.841 4.527 -0.001 0.000 0.320 17 F C 0.248 175.914 175.800 -0.223 0.000 1.118 17 F CA -0.860 57.018 58.000 -0.203 0.000 0.915 17 F CB 2.343 41.225 39.000 -0.197 0.000 1.161 17 F HN 0.461 nan 8.300 nan 0.000 0.445 18 D N 1.217 121.566 120.400 -0.085 0.000 2.361 18 D HA 0.369 5.009 4.640 -0.001 0.000 0.239 18 D C 0.862 176.969 176.300 -0.322 0.000 1.200 18 D CA 0.464 54.377 54.000 -0.145 0.000 0.915 18 D CB 1.465 42.193 40.800 -0.121 0.000 1.170 18 D HN 0.598 nan 8.370 nan 0.000 0.444 19 G N 0.587 109.123 108.800 -0.442 0.000 2.765 19 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.218 19 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.218 19 G C -0.158 174.065 174.900 -1.128 0.000 1.271 19 G CA -0.234 44.237 45.100 -1.048 0.000 0.865 19 G HN 0.535 nan 8.290 nan 0.000 0.604 20 D N 2.128 122.214 120.400 -0.523 0.000 2.472 20 D HA 0.203 4.843 4.640 -0.001 0.000 0.248 20 D C -0.003 176.122 176.300 -0.292 0.000 1.174 20 D CA 0.546 54.411 54.000 -0.226 0.000 0.883 20 D CB 0.657 41.506 40.800 0.082 0.000 1.149 20 D HN 0.352 nan 8.370 nan 0.000 0.488 21 D N 1.462 121.641 120.400 -0.369 0.000 3.077 21 D HA -0.154 4.486 4.640 -0.001 0.000 0.212 21 D C 0.812 176.968 176.300 -0.240 0.000 1.125 21 D CA 1.180 54.864 54.000 -0.528 0.000 0.970 21 D CB -1.108 39.400 40.800 -0.487 0.000 1.110 21 D HN 0.407 nan 8.370 nan 0.000 0.419 22 T N -0.875 113.552 114.554 -0.212 0.000 3.221 22 T HA 0.240 4.590 4.350 -0.001 0.000 0.250 22 T C 2.066 176.823 174.700 0.094 0.000 0.988 22 T CA 0.114 62.218 62.100 0.007 0.000 1.163 22 T CB 0.309 69.141 68.868 -0.062 0.000 1.098 22 T HN 0.028 nan 8.240 nan 0.000 0.422 23 L N -0.236 120.847 121.223 -0.234 0.000 2.249 23 L HA 0.305 4.644 4.340 -0.001 0.000 0.207 23 L C 0.443 177.313 176.870 0.001 0.000 1.090 23 L CA 0.260 55.020 54.840 -0.135 0.000 0.802 23 L CB 0.075 41.911 42.059 -0.372 0.000 0.947 23 L HN 0.441 nan 8.230 nan 0.000 0.453 24 W N -1.197 120.145 121.300 0.069 0.000 3.047 24 W HA 0.511 5.170 4.660 -0.001 0.000 0.341 24 W C -1.045 175.481 176.519 0.012 0.000 1.225 24 W CA -1.705 55.677 57.345 0.062 0.000 1.150 24 W CB 0.266 29.762 29.460 0.061 0.000 1.470 24 W HN -0.382 nan 8.180 nan 0.000 0.578 25 K N 1.032 121.655 120.400 0.372 0.000 2.298 25 K HA 0.389 4.708 4.320 -0.001 0.000 0.280 25 K C 0.233 177.037 176.600 0.339 0.000 1.032 25 K CA 0.161 56.578 56.287 0.217 0.000 0.958 25 K CB 1.793 34.470 32.500 0.296 0.000 0.978 25 K HN 0.630 nan 8.250 nan 0.000 0.472 26 S N 1.488 117.280 115.700 0.154 0.000 3.552 26 S HA -0.070 4.400 4.470 -0.001 0.000 0.251 26 S C 1.421 176.170 174.600 0.247 0.000 1.119 26 S CA -0.069 58.271 58.200 0.234 0.000 0.830 26 S CB -0.139 63.279 63.200 0.363 0.000 0.946 26 S HN 0.646 nan 8.310 nan 0.000 0.470 27 E N 1.934 122.232 120.200 0.164 0.000 2.118 27 E HA -0.123 4.226 4.350 -0.001 0.000 0.195 27 E C 1.047 177.761 176.600 0.189 0.000 0.992 27 E CA 2.104 58.646 56.400 0.236 0.000 0.804 27 E CB -0.457 29.353 29.700 0.184 0.000 0.741 27 E HN 0.595 nan 8.360 nan 0.000 0.458 28 D N -0.958 119.493 120.400 0.085 0.000 2.133 28 D HA -0.207 4.432 4.640 -0.001 0.000 0.195 28 D C 1.507 177.661 176.300 -0.244 0.000 0.997 28 D CA 1.481 55.415 54.000 -0.111 0.000 0.840 28 D CB -0.365 40.241 40.800 -0.325 0.000 0.947 28 D HN 0.372 nan 8.370 nan 0.000 0.452 29 Y N -1.059 119.182 120.300 -0.098 0.000 2.314 29 Y HA -0.090 4.460 4.550 -0.000 0.000 0.293 29 Y C 1.952 177.763 175.900 -0.149 0.000 1.129 29 Y CA 0.670 58.647 58.100 -0.204 0.000 1.201 29 Y CB -0.534 37.609 38.460 -0.528 0.000 0.999 29 Y HN 0.064 nan 8.280 nan 0.000 0.541 30 Y N -0.211 120.156 120.300 0.112 0.000 2.242 30 Y HA -0.162 4.388 4.550 -0.001 0.000 0.291 30 Y C 2.400 178.348 175.900 0.079 0.000 1.137 30 Y CA 1.134 59.298 58.100 0.106 0.000 1.181 30 Y CB -0.381 38.142 38.460 0.105 0.000 0.989 30 Y HN -0.054 nan 8.280 nan 0.000 0.527 31 R N -0.909 119.710 120.500 0.198 0.000 2.092 31 R HA -0.116 4.224 4.340 -0.001 0.000 0.231 31 R C 2.118 178.476 176.300 0.095 0.000 1.119 31 R CA 1.750 57.927 56.100 0.128 0.000 0.970 31 R CB -0.552 29.802 30.300 0.089 0.000 0.864 31 R HN 0.232 nan 8.270 nan 0.000 0.440 32 T N 0.763 115.352 114.554 0.058 0.000 2.746 32 T HA -0.128 4.222 4.350 -0.001 0.000 0.267 32 T C 1.928 176.684 174.700 0.094 0.000 1.039 32 T CA 1.336 63.468 62.100 0.053 0.000 1.142 32 T CB -0.229 68.652 68.868 0.023 0.000 0.866 32 T HN 0.369 nan 8.240 nan 0.000 0.444 33 A N 1.318 124.202 122.820 0.107 0.000 1.917 33 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 33 A C 2.186 179.871 177.584 0.168 0.000 1.182 33 A CA 2.116 54.227 52.037 0.123 0.000 0.633 33 A CB -0.643 18.426 19.000 0.114 0.000 0.819 33 A HN 0.585 nan 8.150 nan 0.000 0.448 34 E N -0.647 119.658 120.200 0.175 0.000 2.072 34 E HA -0.015 4.335 4.350 -0.001 0.000 0.190 34 E C 2.126 178.868 176.600 0.236 0.000 0.982 34 E CA 0.879 57.411 56.400 0.218 0.000 0.803 34 E CB -0.220 29.587 29.700 0.177 0.000 0.755 34 E HN 0.564 nan 8.360 nan 0.000 0.453 35 A N 0.918 123.833 122.820 0.157 0.000 1.969 35 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 35 A C 1.684 179.337 177.584 0.116 0.000 1.169 35 A CA 1.568 53.675 52.037 0.117 0.000 0.635 35 A CB -0.275 18.772 19.000 0.079 0.000 0.810 35 A HN 0.208 nan 8.150 nan 0.000 0.445 36 D N -0.981 119.499 120.400 0.135 0.000 2.123 36 D HA -0.104 4.536 4.640 -0.001 0.000 0.200 36 D C 1.600 178.000 176.300 0.167 0.000 0.976 36 D CA 1.026 55.102 54.000 0.126 0.000 0.831 36 D CB -0.444 40.428 40.800 0.119 0.000 0.974 36 D HN 0.421 nan 8.370 nan 0.000 0.469 37 F N 2.402 122.387 119.950 0.058 0.000 2.043 37 F HA -0.288 4.238 4.527 -0.001 0.000 0.297 37 F C 2.523 178.359 175.800 0.060 0.000 1.121 37 F CA 2.119 60.154 58.000 0.058 0.000 1.199 37 F CB -0.698 38.339 39.000 0.062 0.000 0.968 37 F HN -0.123 nan 8.300 nan 0.000 0.478 38 E N 0.397 120.578 120.200 -0.031 0.000 2.085 38 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 38 E C 2.380 178.930 176.600 -0.083 0.000 0.994 38 E CA 1.239 57.566 56.400 -0.122 0.000 0.801 38 E CB -1.048 28.664 29.700 0.019 0.000 0.743 38 E HN 0.586 nan 8.360 nan 0.000 0.453 39 A N 0.353 123.166 122.820 -0.013 0.000 1.902 39 A HA -0.032 4.288 4.320 -0.001 0.000 0.217 39 A C 2.393 179.976 177.584 -0.001 0.000 1.181 39 A CA 1.664 53.702 52.037 0.002 0.000 0.623 39 A CB -0.672 18.345 19.000 0.027 0.000 0.818 39 A HN 0.560 nan 8.150 nan 0.000 0.443 40 I N -0.294 120.276 120.570 -0.000 0.000 2.163 40 I HA -0.283 3.886 4.170 -0.001 0.000 0.243 40 I C 2.367 178.520 176.117 0.060 0.000 1.085 40 I CA 1.280 62.601 61.300 0.034 0.000 1.347 40 I CB -0.369 37.658 38.000 0.046 0.000 1.044 40 I HN 0.281 nan 8.210 nan 0.000 0.408 41 L N 0.508 121.672 121.223 -0.098 0.000 2.131 41 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 41 L C 2.784 179.694 176.870 0.065 0.000 1.092 41 L CA 1.565 56.374 54.840 -0.051 0.000 0.759 41 L CB -0.709 41.166 42.059 -0.307 0.000 0.903 41 L HN 0.419 nan 8.230 nan 0.000 0.435 42 S N -0.162 115.537 115.700 -0.001 0.000 2.440 42 S HA -0.154 4.315 4.470 -0.001 0.000 0.240 42 S C 1.895 176.482 174.600 -0.022 0.000 1.014 42 S CA 1.085 59.281 58.200 -0.007 0.000 0.980 42 S CB -0.906 62.284 63.200 -0.017 0.000 0.775 42 S HN 0.468 nan 8.310 nan 0.000 0.499 43 G N -1.106 107.665 108.800 -0.048 0.000 2.848 43 G HA2 0.166 4.126 3.960 -0.001 0.000 0.208 43 G HA3 0.166 4.126 3.960 -0.001 0.000 0.208 43 G C 0.716 175.342 174.900 -0.456 0.000 1.152 43 G CA 0.287 45.244 45.100 -0.238 0.000 0.789 43 G HN 0.658 nan 8.290 nan 0.000 0.531 44 Y N -1.006 119.270 120.300 -0.040 0.000 2.526 44 Y HA 0.464 5.014 4.550 -0.001 0.000 0.265 44 Y C 0.716 176.599 175.900 -0.030 0.000 1.092 44 Y CA -0.316 57.765 58.100 -0.033 0.000 1.277 44 Y CB 0.746 39.183 38.460 -0.038 0.000 1.228 44 Y HN -0.086 nan 8.280 nan 0.000 0.507 45 L N -0.463 120.818 121.223 0.097 0.000 2.388 45 L HA 0.605 4.945 4.340 -0.001 0.000 0.264 45 L C 0.070 176.951 176.870 0.018 0.000 0.998 45 L CA -0.877 53.994 54.840 0.051 0.000 0.817 45 L CB 1.303 43.386 42.059 0.041 0.000 1.338 45 L HN 0.136 nan 8.230 nan 0.000 0.414 54 Q N 0.148 120.006 119.800 0.096 0.000 2.292 54 Q HA 0.035 4.374 4.340 -0.001 0.000 0.247 54 Q C 0.928 176.970 176.000 0.070 0.000 0.911 54 Q CA 0.555 56.409 55.803 0.086 0.000 0.948 54 Q CB -0.961 27.817 28.738 0.067 0.000 1.093 54 Q HN 0.559 nan 8.270 nan 0.000 0.428 55 H N -0.436 118.682 119.070 0.079 0.000 2.545 55 H HA 0.047 4.603 4.556 -0.001 0.000 0.282 55 H C 1.929 177.301 175.328 0.074 0.000 1.020 55 H CA 1.060 57.149 56.048 0.069 0.000 1.243 55 H CB 0.067 29.872 29.762 0.072 0.000 1.377 55 H HN 0.453 nan 8.280 nan 0.000 0.581 56 L N 0.627 121.907 121.223 0.096 0.000 2.093 56 L HA 0.003 4.343 4.340 -0.001 0.000 0.208 56 L C 2.805 179.699 176.870 0.040 0.000 1.085 56 L CA 1.992 56.876 54.840 0.073 0.000 0.755 56 L CB -0.983 41.132 42.059 0.093 0.000 0.904 56 L HN 0.348 nan 8.230 nan 0.000 0.435 57 L N -1.411 119.839 121.223 0.045 0.000 2.056 57 L HA 0.054 4.394 4.340 -0.001 0.000 0.207 57 L C 2.782 179.664 176.870 0.020 0.000 1.078 57 L CA 2.116 56.975 54.840 0.031 0.000 0.749 57 L CB -2.354 39.726 42.059 0.035 0.000 0.901 57 L HN 0.513 nan 8.230 nan 0.000 0.433 58 A N -0.557 122.277 122.820 0.023 0.000 1.869 58 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 58 A C 2.492 180.078 177.584 0.002 0.000 1.203 58 A CA 2.476 54.521 52.037 0.013 0.000 0.638 58 A CB -1.098 17.913 19.000 0.018 0.000 0.831 58 A HN 0.573 nan 8.150 nan 0.000 0.450 59 V N -0.285 119.635 119.914 0.010 0.000 2.295 59 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 59 V C 2.453 178.542 176.094 -0.008 0.000 1.049 59 V CA 2.316 64.618 62.300 0.003 0.000 1.024 59 V CB -0.894 30.943 31.823 0.024 0.000 0.648 59 V HN 0.645 nan 8.190 nan 0.000 0.447 60 E N -0.293 119.910 120.200 0.005 0.000 2.110 60 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 60 E C 2.528 179.110 176.600 -0.030 0.000 0.988 60 E CA 1.134 57.537 56.400 0.005 0.000 0.804 60 E CB -0.111 29.599 29.700 0.016 0.000 0.745 60 E HN 0.494 nan 8.360 nan 0.000 0.458 61 R N 0.321 120.805 120.500 -0.027 0.000 2.073 61 R HA -0.149 4.191 4.340 -0.001 0.000 0.234 61 R C 2.533 178.789 176.300 -0.072 0.000 1.134 61 R CA 1.721 57.798 56.100 -0.039 0.000 0.952 61 R CB -0.298 29.991 30.300 -0.018 0.000 0.850 61 R HN 0.199 nan 8.270 nan 0.000 0.433 62 R N 0.205 120.660 120.500 -0.075 0.000 2.115 62 R HA 0.010 4.350 4.340 -0.001 0.000 0.226 62 R C 1.225 177.415 176.300 -0.183 0.000 1.100 62 R CA 1.477 57.513 56.100 -0.106 0.000 0.980 62 R CB -0.257 29.993 30.300 -0.084 0.000 0.875 62 R HN 0.101 nan 8.270 nan 0.000 0.445 63 N N 0.859 119.429 118.700 -0.217 0.000 2.446 63 N HA -0.055 4.685 4.740 -0.001 0.000 0.179 63 N C 1.483 176.744 175.510 -0.414 0.000 1.054 63 N CA 0.356 53.139 53.050 -0.444 0.000 0.905 63 N CB -0.044 38.201 38.487 -0.403 0.000 0.973 63 N HN 0.151 nan 8.380 nan 0.000 0.448 64 L N 1.705 122.791 121.223 -0.229 0.000 2.081 64 L HA -0.196 4.144 4.340 -0.001 0.000 0.212 64 L C 1.719 178.447 176.870 -0.237 0.000 1.080 64 L CA 1.675 56.372 54.840 -0.237 0.000 0.754 64 L CB -0.505 41.404 42.059 -0.249 0.000 0.893 64 L HN -0.060 nan 8.230 nan 0.000 0.433 65 K N -0.314 119.956 120.400 -0.218 0.000 2.439 65 K HA 0.079 4.399 4.320 -0.001 0.000 0.197 65 K C 1.752 178.247 176.600 -0.176 0.000 1.041 65 K CA 1.260 57.445 56.287 -0.170 0.000 0.970 65 K CB -0.956 31.461 32.500 -0.138 0.000 0.773 65 K HN 0.840 nan 8.250 nan 0.000 0.479 66 I N -5.215 115.188 120.570 -0.279 0.000 4.032 66 I HA 0.342 4.511 4.170 -0.001 0.000 0.313 66 I C 1.438 177.522 176.117 -0.055 0.000 1.272 66 I CA 0.273 61.435 61.300 -0.230 0.000 1.307 66 I CB 0.194 38.002 38.000 -0.320 0.000 1.155 66 I HN -0.066 nan 8.210 nan 0.000 0.431 67 F N 2.640 122.549 119.950 -0.068 0.000 2.582 67 F HA 0.545 5.071 4.527 -0.001 0.000 0.290 67 F C 1.874 177.632 175.800 -0.070 0.000 1.115 67 F CA 0.020 57.986 58.000 -0.056 0.000 1.445 67 F CB -0.961 38.009 39.000 -0.051 0.000 1.126 67 F HN 0.267 nan 8.300 nan 0.000 0.574 68 G N -0.046 108.766 108.800 0.019 0.000 2.633 68 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.263 68 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.263 68 G C -0.633 174.170 174.900 -0.162 0.000 1.310 68 G CA -0.338 44.681 45.100 -0.135 0.000 0.914 68 G HN 0.193 nan 8.290 nan 0.000 0.569 69 Y N 0.984 121.334 120.300 0.084 0.000 2.307 69 Y HA 0.524 5.074 4.550 -0.000 0.000 0.324 69 Y C 1.231 177.192 175.900 0.101 0.000 1.238 69 Y CA 0.918 59.061 58.100 0.072 0.000 1.280 69 Y CB 1.337 39.820 38.460 0.039 0.000 1.248 69 Y HN 1.884 nan 8.280 nan 0.000 0.508 70 G N -0.554 108.412 108.800 0.276 0.000 2.340 70 G HA2 0.261 4.220 3.960 -0.001 0.000 0.527 70 G HA3 0.261 4.220 3.960 -0.001 0.000 0.527 70 G C 0.128 175.193 174.900 0.276 0.000 1.381 70 G CA -0.376 44.895 45.100 0.286 0.000 1.001 70 G HN 0.871 nan 8.290 nan 0.000 0.626 71 A N -0.100 122.933 122.820 0.354 0.000 1.969 71 A HA 0.081 4.400 4.320 -0.001 0.000 0.218 71 A C 2.181 179.816 177.584 0.084 0.000 1.169 71 A CA 2.409 54.610 52.037 0.274 0.000 0.635 71 A CB -0.350 18.770 19.000 0.199 0.000 0.810 71 A HN 0.776 nan 8.150 nan 0.000 0.445 72 K N -0.323 120.090 120.400 0.021 0.000 2.025 72 K HA -0.001 4.319 4.320 -0.001 0.000 0.207 72 K C 1.381 177.845 176.600 -0.225 0.000 1.049 72 K CA 0.852 57.081 56.287 -0.097 0.000 0.933 72 K CB -0.448 31.990 32.500 -0.103 0.000 0.714 72 K HN 0.470 nan 8.250 nan 0.000 0.438 76 L N 1.799 122.949 121.223 -0.122 0.000 2.093 76 L HA 0.082 4.422 4.340 -0.001 0.000 0.208 76 L C 1.440 178.341 176.870 0.050 0.000 1.085 76 L CA 0.874 55.669 54.840 -0.075 0.000 0.755 76 L CB -0.389 41.527 42.059 -0.239 0.000 0.904 76 L HN 0.184 nan 8.230 nan 0.000 0.435 80 E N 1.226 121.463 120.200 0.063 0.000 2.077 80 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 80 E C 1.661 178.303 176.600 0.071 0.000 0.989 80 E CA 2.381 58.818 56.400 0.061 0.000 0.800 80 E CB 0.154 29.894 29.700 0.067 0.000 0.746 80 E HN 0.439 nan 8.360 nan 0.000 0.452 81 T N 0.355 114.967 114.554 0.097 0.000 2.746 81 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 81 T C 1.857 176.662 174.700 0.176 0.000 1.039 81 T CA 1.221 63.408 62.100 0.145 0.000 1.142 81 T CB -0.310 68.679 68.868 0.201 0.000 0.866 81 T HN 0.313 nan 8.240 nan 0.000 0.444 82 A N 1.073 124.030 122.820 0.228 0.000 1.902 82 A HA 0.001 4.321 4.320 -0.001 0.000 0.217 82 A C 2.287 179.857 177.584 -0.023 0.000 1.181 82 A CA 1.133 53.228 52.037 0.096 0.000 0.623 82 A CB -0.766 18.303 19.000 0.114 0.000 0.818 82 A HN 0.523 nan 8.150 nan 0.000 0.443 83 I N -0.386 120.185 120.570 0.001 0.000 2.226 83 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 83 I C 2.491 178.599 176.117 -0.016 0.000 1.100 83 I CA 1.186 62.470 61.300 -0.026 0.000 1.374 83 I CB -0.319 37.678 38.000 -0.005 0.000 1.057 83 I HN 0.304 nan 8.210 nan 0.000 0.413 84 E N 0.846 121.053 120.200 0.011 0.000 2.031 84 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 84 E C 2.378 178.983 176.600 0.009 0.000 0.994 84 E CA 1.252 57.661 56.400 0.015 0.000 0.800 84 E CB -0.454 29.265 29.700 0.032 0.000 0.752 84 E HN 0.474 nan 8.360 nan 0.000 0.447 85 L N 0.888 122.119 121.223 0.013 0.000 2.042 85 L HA -0.154 4.186 4.340 -0.001 0.000 0.210 85 L C 2.445 179.305 176.870 -0.016 0.000 1.076 85 L CA 1.775 56.618 54.840 0.005 0.000 0.749 85 L CB -0.556 41.505 42.059 0.004 0.000 0.893 85 L HN 0.225 nan 8.230 nan 0.000 0.432 86 T N -4.471 110.047 114.554 -0.060 0.000 3.188 86 T HA 0.058 4.408 4.350 -0.001 0.000 0.250 86 T C 0.473 175.154 174.700 -0.032 0.000 1.077 86 T CA -0.330 61.727 62.100 -0.071 0.000 0.967 86 T CB 0.014 68.721 68.868 -0.268 0.000 1.006 86 T HN 0.234 nan 8.240 nan 0.000 0.552 87 E N 0.838 121.027 120.200 -0.018 0.000 2.252 87 E HA -0.284 4.066 4.350 -0.001 0.000 0.218 87 E C 0.904 177.498 176.600 -0.009 0.000 1.253 87 E CA 0.766 57.163 56.400 -0.004 0.000 0.705 87 E CB -2.383 27.323 29.700 0.010 0.000 1.172 87 E HN 1.210 nan 8.360 nan 0.000 0.369 88 A N -0.564 122.240 122.820 -0.028 0.000 2.816 88 A HA -0.366 3.954 4.320 -0.001 0.000 0.270 88 A C 1.448 179.016 177.584 -0.026 0.000 1.413 88 A CA 2.185 54.205 52.037 -0.029 0.000 0.866 88 A CB -1.033 17.962 19.000 -0.009 0.000 1.032 88 A HN 0.313 nan 8.150 nan 0.000 0.642 89 R N -0.550 119.930 120.500 -0.034 0.000 2.200 89 R HA 0.316 4.656 4.340 -0.001 0.000 0.208 89 R C 1.085 177.377 176.300 -0.014 0.000 1.033 89 R CA 0.720 56.834 56.100 0.024 0.000 1.000 89 R CB -0.208 30.161 30.300 0.116 0.000 0.906 89 R HN 0.824 nan 8.270 nan 0.000 0.462 90 I N 1.916 122.326 120.570 -0.268 0.000 2.752 90 I HA -0.110 4.060 4.170 -0.001 0.000 0.289 90 I C 0.057 176.123 176.117 -0.086 0.000 1.197 90 I CA 0.132 61.144 61.300 -0.480 0.000 1.432 90 I CB 0.444 38.125 38.000 -0.532 0.000 1.359 90 I HN 0.141 nan 8.210 nan 0.000 0.571 91 E N 6.102 126.359 120.200 0.096 0.000 2.392 91 E HA 0.033 4.383 4.350 -0.001 0.000 0.264 91 E C 0.843 177.475 176.600 0.053 0.000 1.024 91 E CA 0.446 56.909 56.400 0.106 0.000 0.903 91 E CB 1.206 31.004 29.700 0.164 0.000 0.963 91 E HN 0.775 nan 8.360 nan 0.000 0.432 92 A N 4.141 126.984 122.820 0.039 0.000 1.948 92 A HA -0.275 4.045 4.320 -0.001 0.000 0.220 92 A C 2.031 179.638 177.584 0.037 0.000 1.177 92 A CA 2.020 54.074 52.037 0.029 0.000 0.636 92 A CB -0.266 18.747 19.000 0.023 0.000 0.815 92 A HN 0.458 nan 8.150 nan 0.000 0.449 93 R N 0.493 121.022 120.500 0.047 0.000 2.091 93 R HA -0.145 4.195 4.340 -0.001 0.000 0.238 93 R C 1.209 177.546 176.300 0.061 0.000 1.136 93 R CA 2.204 58.334 56.100 0.049 0.000 0.959 93 R CB -0.704 29.626 30.300 0.049 0.000 0.856 93 R HN 0.518 nan 8.270 nan 0.000 0.437 94 D N -0.308 120.142 120.400 0.083 0.000 2.234 94 D HA -0.047 4.592 4.640 -0.001 0.000 0.205 94 D C 1.771 178.111 176.300 0.068 0.000 0.962 94 D CA 0.685 54.742 54.000 0.096 0.000 0.855 94 D CB 0.031 40.931 40.800 0.168 0.000 0.951 94 D HN 0.195 nan 8.370 nan 0.000 0.500 95 I N 0.916 121.512 120.570 0.044 0.000 2.286 95 I HA -0.220 3.950 4.170 -0.001 0.000 0.248 95 I C 2.356 178.499 176.117 0.042 0.000 1.115 95 I CA 0.980 62.304 61.300 0.041 0.000 1.392 95 I CB -0.852 37.161 38.000 0.022 0.000 1.065 95 I HN 0.022 nan 8.210 nan 0.000 0.418 96 Q N 1.444 121.266 119.800 0.037 0.000 2.170 96 Q HA -0.162 4.178 4.340 -0.001 0.000 0.203 96 Q C 2.248 178.271 176.000 0.038 0.000 0.976 96 Q CA 1.550 57.371 55.803 0.030 0.000 0.858 96 Q CB -0.192 28.560 28.738 0.024 0.000 0.907 96 Q HN 0.329 nan 8.270 nan 0.000 0.433 97 R N -0.570 119.961 120.500 0.052 0.000 2.120 97 R HA -0.016 4.324 4.340 -0.001 0.000 0.234 97 R C 2.212 178.559 176.300 0.078 0.000 1.123 97 R CA 1.471 57.609 56.100 0.062 0.000 0.975 97 R CB -0.262 30.081 30.300 0.071 0.000 0.866 97 R HN 0.346 nan 8.270 nan 0.000 0.446 98 I N -0.128 120.498 120.570 0.093 0.000 2.252 98 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 98 I C 2.060 178.213 176.117 0.060 0.000 1.102 98 I CA 1.015 62.383 61.300 0.114 0.000 1.385 98 I CB -0.202 37.886 38.000 0.145 0.000 1.064 98 I HN -0.021 nan 8.210 nan 0.000 0.414 99 V N 0.782 120.718 119.914 0.036 0.000 2.332 99 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 99 V C 2.491 178.590 176.094 0.008 0.000 1.055 99 V CA 1.745 64.050 62.300 0.010 0.000 1.038 99 V CB -0.672 31.151 31.823 0.000 0.000 0.651 99 V HN 0.422 nan 8.190 nan 0.000 0.450 100 E N -0.058 120.154 120.200 0.021 0.000 2.110 100 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 100 E C 2.199 178.813 176.600 0.023 0.000 0.988 100 E CA 1.267 57.677 56.400 0.018 0.000 0.804 100 E CB -0.295 29.420 29.700 0.025 0.000 0.745 100 E HN 0.585 nan 8.360 nan 0.000 0.458 101 I N 0.923 121.518 120.570 0.043 0.000 2.151 101 I HA -0.251 3.919 4.170 -0.001 0.000 0.243 101 I C 2.528 178.660 176.117 0.024 0.000 1.080 101 I CA 1.568 62.898 61.300 0.050 0.000 1.339 101 I CB -0.673 37.376 38.000 0.083 0.000 1.039 101 I HN 0.131 nan 8.210 nan 0.000 0.409 102 G N 0.220 109.026 108.800 0.010 0.000 2.402 102 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 102 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 102 G C 1.790 176.666 174.900 -0.039 0.000 1.162 102 G CA 0.433 45.525 45.100 -0.013 0.000 0.777 102 G HN 0.257 nan 8.290 nan 0.000 0.539 103 R N 0.518 120.996 120.500 -0.036 0.000 2.091 103 R HA -0.063 4.276 4.340 -0.001 0.000 0.238 103 R C 2.835 179.102 176.300 -0.054 0.000 1.136 103 R CA 1.511 57.581 56.100 -0.050 0.000 0.959 103 R CB -0.354 29.925 30.300 -0.035 0.000 0.856 103 R HN 0.311 nan 8.270 nan 0.000 0.437 104 A N -0.344 122.461 122.820 -0.024 0.000 1.930 104 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 104 A C 2.105 179.677 177.584 -0.021 0.000 1.175 104 A CA 1.880 53.910 52.037 -0.012 0.000 0.627 104 A CB -0.587 18.427 19.000 0.024 0.000 0.815 104 A HN 0.419 nan 8.150 nan 0.000 0.443 105 T N 0.292 114.829 114.554 -0.028 0.000 2.857 105 T HA 0.010 4.360 4.350 -0.001 0.000 0.266 105 T C 1.681 176.333 174.700 -0.080 0.000 1.048 105 T CA 1.121 63.204 62.100 -0.028 0.000 1.139 105 T CB -0.300 68.514 68.868 -0.090 0.000 0.874 105 T HN 0.340 nan 8.240 nan 0.000 0.455 106 L N 0.707 121.809 121.223 -0.201 0.000 2.362 106 L HA -0.031 4.309 4.340 -0.001 0.000 0.219 106 L C 1.552 178.151 176.870 -0.453 0.000 1.134 106 L CA 1.169 55.710 54.840 -0.498 0.000 0.807 106 L CB -0.292 41.560 42.059 -0.344 0.000 0.927 106 L HN 0.343 nan 8.230 nan 0.000 0.447 107 Q N -1.244 118.416 119.800 -0.234 0.000 2.155 107 Q HA 0.115 4.455 4.340 -0.001 0.000 0.273 107 Q C -0.386 175.499 176.000 -0.192 0.000 0.857 107 Q CA -0.359 55.330 55.803 -0.191 0.000 1.116 107 Q CB 0.292 28.958 28.738 -0.119 0.000 1.209 107 Q HN 0.445 nan 8.270 nan 0.000 0.460 108 H N -0.947 117.998 119.070 -0.208 0.000 2.815 108 H HA 0.245 4.801 4.556 -0.000 0.000 0.350 108 H C -2.528 172.508 175.328 -0.486 0.000 1.080 108 H CA -2.314 53.474 56.048 -0.434 0.000 1.433 108 H CB -0.159 29.197 29.762 -0.677 0.000 1.432 108 H HN -0.116 nan 8.280 nan 0.000 0.592 109 P HA -0.010 nan 4.420 nan 0.000 0.265 109 P C -0.615 176.599 177.300 -0.143 0.000 1.193 109 P CA -0.157 62.827 63.100 -0.193 0.000 0.765 109 P CB 0.577 32.241 31.700 -0.061 0.000 0.823 110 V N 3.689 123.519 119.914 -0.141 0.000 2.318 110 V HA 0.212 4.331 4.120 -0.001 0.000 0.271 110 V C 0.527 176.622 176.094 0.003 0.000 1.030 110 V CA -0.238 61.976 62.300 -0.144 0.000 0.844 110 V CB 0.461 32.022 31.823 -0.438 0.000 1.015 110 V HN 0.538 nan 8.190 nan 0.000 0.460 111 E N 4.870 125.159 120.200 0.149 0.000 2.114 111 E HA 0.448 4.798 4.350 -0.001 0.000 0.266 111 E C -0.832 175.919 176.600 0.251 0.000 0.896 111 E CA -0.573 55.935 56.400 0.180 0.000 0.750 111 E CB 1.784 31.608 29.700 0.206 0.000 1.121 111 E HN 0.459 nan 8.360 nan 0.000 0.413 112 V N 5.652 125.699 119.914 0.222 0.000 2.740 112 V HA 0.021 4.140 4.120 -0.001 0.000 0.303 112 V C 0.897 177.103 176.094 0.186 0.000 1.054 112 V CA 0.176 62.628 62.300 0.253 0.000 1.106 112 V CB 0.591 32.542 31.823 0.214 0.000 0.957 112 V HN 0.715 nan 8.190 nan 0.000 0.486 113 I N 3.296 123.971 120.570 0.175 0.000 2.638 113 I HA 0.285 4.455 4.170 -0.001 0.000 0.286 113 I C 1.043 177.192 176.117 0.053 0.000 1.088 113 I CA 0.002 61.377 61.300 0.125 0.000 1.397 113 I CB 0.905 38.983 38.000 0.131 0.000 1.414 113 I HN 0.784 nan 8.210 nan 0.000 0.566 114 A N 4.766 127.603 122.820 0.028 0.000 2.566 114 A HA 0.348 4.668 4.320 -0.001 0.000 0.245 114 A C 1.258 178.800 177.584 -0.070 0.000 1.056 114 A CA 0.694 52.724 52.037 -0.012 0.000 0.757 114 A CB -0.681 18.308 19.000 -0.018 0.000 0.979 114 A HN 1.268 nan 8.150 nan 0.000 0.508 115 G N 1.264 110.025 108.800 -0.066 0.000 2.199 115 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.254 115 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.254 115 G C 0.943 175.763 174.900 -0.133 0.000 0.982 115 G CA 0.556 45.590 45.100 -0.110 0.000 0.632 115 G HN 1.185 nan 8.290 nan 0.000 0.529 116 V N 1.036 120.893 119.914 -0.096 0.000 2.307 116 V HA -0.121 3.999 4.120 -0.001 0.000 0.245 116 V C 2.783 178.906 176.094 0.048 0.000 1.045 116 V CA 2.869 65.146 62.300 -0.038 0.000 1.024 116 V CB -0.451 31.415 31.823 0.072 0.000 0.651 116 V HN 0.543 nan 8.190 nan 0.000 0.449 117 R N -0.071 120.456 120.500 0.044 0.000 2.091 117 R HA -0.222 4.117 4.340 -0.001 0.000 0.238 117 R C 2.234 178.543 176.300 0.015 0.000 1.136 117 R CA 1.996 58.118 56.100 0.037 0.000 0.959 117 R CB -0.112 30.210 30.300 0.037 0.000 0.856 117 R HN 0.543 nan 8.270 nan 0.000 0.437 118 E N 0.155 120.359 120.200 0.007 0.000 2.072 118 E HA -0.105 4.245 4.350 -0.001 0.000 0.191 118 E C 1.851 178.470 176.600 0.031 0.000 0.985 118 E CA 1.400 57.804 56.400 0.006 0.000 0.801 118 E CB -0.224 29.471 29.700 -0.008 0.000 0.750 118 E HN 0.458 nan 8.360 nan 0.000 0.452 119 A N 0.558 123.404 122.820 0.043 0.000 1.873 119 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 119 A C 2.492 180.212 177.584 0.228 0.000 1.193 119 A CA 1.862 53.987 52.037 0.146 0.000 0.629 119 A CB -0.976 18.110 19.000 0.142 0.000 0.826 119 A HN 0.152 nan 8.150 nan 0.000 0.447 120 V N -0.149 119.863 119.914 0.164 0.000 2.295 120 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 120 V C 3.060 179.138 176.094 -0.027 0.000 1.049 120 V CA 2.025 64.325 62.300 -0.000 0.000 1.024 120 V CB -1.427 30.238 31.823 -0.263 0.000 0.648 120 V HN 0.641 nan 8.190 nan 0.000 0.447 121 A N 0.113 122.915 122.820 -0.030 0.000 1.908 121 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 121 A C 2.441 180.039 177.584 0.023 0.000 1.181 121 A CA 2.286 54.307 52.037 -0.027 0.000 0.627 121 A CB -0.853 18.134 19.000 -0.022 0.000 0.818 121 A HN 0.588 nan 8.150 nan 0.000 0.445 122 A N -0.164 122.691 122.820 0.059 0.000 1.877 122 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 122 A C 2.135 179.797 177.584 0.129 0.000 1.186 122 A CA 1.599 53.684 52.037 0.081 0.000 0.620 122 A CB -0.610 18.442 19.000 0.087 0.000 0.822 122 A HN 0.500 nan 8.150 nan 0.000 0.443 123 I N -0.233 120.450 120.570 0.189 0.000 2.252 123 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 123 I C 2.848 179.128 176.117 0.272 0.000 1.102 123 I CA 1.030 62.500 61.300 0.283 0.000 1.385 123 I CB -0.257 37.935 38.000 0.320 0.000 1.064 123 I HN 0.333 nan 8.210 nan 0.000 0.414 124 A N 0.621 123.530 122.820 0.147 0.000 2.125 124 A HA -0.077 4.242 4.320 -0.001 0.000 0.219 124 A C 2.462 180.071 177.584 0.043 0.000 1.156 124 A CA 1.501 53.584 52.037 0.077 0.000 0.671 124 A CB -0.642 18.339 19.000 -0.032 0.000 0.794 124 A HN 0.440 nan 8.150 nan 0.000 0.459 125 A N -0.474 122.368 122.820 0.037 0.000 1.969 125 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 125 A C 1.585 179.133 177.584 -0.060 0.000 1.169 125 A CA 1.705 53.739 52.037 -0.006 0.000 0.635 125 A CB -0.156 18.845 19.000 0.000 0.000 0.810 125 A HN 0.463 nan 8.150 nan 0.000 0.445 126 D N -3.183 117.157 120.400 -0.100 0.000 2.479 126 D HA 0.223 4.862 4.640 -0.001 0.000 0.221 126 D C -0.782 175.108 176.300 -0.683 0.000 1.104 126 D CA 0.379 54.136 54.000 -0.405 0.000 0.849 126 D CB 0.411 40.859 40.800 -0.587 0.000 1.072 126 D HN 0.451 nan 8.370 nan 0.000 0.502 127 Y N 0.478 120.778 120.300 -0.000 0.000 2.524 127 Y HA 0.550 5.100 4.550 -0.001 0.000 0.347 127 Y C 0.138 176.044 175.900 0.009 0.000 1.005 127 Y CA -1.574 56.525 58.100 -0.002 0.000 1.025 127 Y CB 1.397 39.854 38.460 -0.005 0.000 1.275 127 Y HN -0.230 nan 8.280 nan 0.000 0.460 128 A N 1.652 124.562 122.820 0.150 0.000 2.483 128 A HA 0.532 4.852 4.320 -0.001 0.000 0.238 128 A C -0.276 177.390 177.584 0.136 0.000 1.070 128 A CA -0.111 51.982 52.037 0.093 0.000 0.770 128 A CB -0.198 18.811 19.000 0.014 0.000 1.008 128 A HN 0.936 nan 8.150 nan 0.000 0.497 129 V N 0.355 120.359 119.914 0.150 0.000 2.823 129 V HA 0.870 4.989 4.120 -0.001 0.000 0.312 129 V C -0.375 175.939 176.094 0.366 0.000 1.072 129 V CA -0.720 61.757 62.300 0.295 0.000 0.937 129 V CB 1.071 33.066 31.823 0.287 0.000 1.013 129 V HN 1.460 nan 8.190 nan 0.000 0.430 130 V N 4.820 125.043 119.914 0.516 0.000 2.888 130 V HA 0.638 4.758 4.120 -0.001 0.000 0.309 130 V C -1.161 175.208 176.094 0.460 0.000 1.114 130 V CA -0.735 61.857 62.300 0.486 0.000 0.940 130 V CB 2.052 34.095 31.823 0.367 0.000 1.021 130 V HN 1.112 nan 8.190 nan 0.000 0.426 131 L N 6.808 128.160 121.223 0.215 0.000 2.264 131 L HA 0.644 4.984 4.340 -0.001 0.000 0.289 131 L C -0.838 176.053 176.870 0.034 0.000 1.044 131 L CA -0.225 54.543 54.840 -0.121 0.000 0.807 131 L CB 0.916 42.698 42.059 -0.461 0.000 1.192 131 L HN 0.643 nan 8.230 nan 0.000 0.425 132 I N 4.496 125.097 120.570 0.051 0.000 2.410 132 I HA 0.391 4.561 4.170 -0.001 0.000 0.286 132 I C -0.234 175.883 176.117 -0.001 0.000 1.009 132 I CA -0.223 61.113 61.300 0.061 0.000 1.111 132 I CB 1.949 40.038 38.000 0.147 0.000 1.262 132 I HN 0.484 nan 8.210 nan 0.000 0.443 133 T N 5.687 120.228 114.554 -0.022 0.000 2.903 133 T HA 0.455 4.804 4.350 -0.001 0.000 0.299 133 T C -0.946 173.729 174.700 -0.042 0.000 1.093 133 T CA -0.767 61.311 62.100 -0.037 0.000 1.002 133 T CB 1.678 70.540 68.868 -0.010 0.000 1.127 133 T HN 0.685 nan 8.240 nan 0.000 0.488 134 K N 1.819 122.180 120.400 -0.065 0.000 2.106 134 K HA 0.832 5.152 4.320 -0.001 0.000 0.246 134 K C 0.516 177.133 176.600 0.028 0.000 0.987 134 K CA -0.134 56.128 56.287 -0.042 0.000 0.904 134 K CB 1.344 33.770 32.500 -0.122 0.000 1.071 134 K HN 0.994 nan 8.250 nan 0.000 0.453 135 G N 0.821 109.698 108.800 0.128 0.000 2.358 135 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.198 135 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.198 135 G C -1.603 173.395 174.900 0.163 0.000 1.220 135 G CA -0.137 45.080 45.100 0.194 0.000 1.187 135 G HN 0.788 nan 8.290 nan 0.000 0.544 136 D N 1.045 121.552 120.400 0.178 0.000 2.325 136 D HA 0.367 5.006 4.640 -0.001 0.000 0.251 136 D C 1.637 178.035 176.300 0.163 0.000 1.196 136 D CA -0.355 53.755 54.000 0.184 0.000 0.866 136 D CB 1.431 42.375 40.800 0.240 0.000 1.101 136 D HN 0.447 nan 8.370 nan 0.000 0.476 137 L N 5.989 127.299 121.223 0.144 0.000 1.989 137 L HA -0.120 4.219 4.340 -0.001 0.000 0.211 137 L C 1.878 178.831 176.870 0.137 0.000 1.071 137 L CA 1.702 56.614 54.840 0.120 0.000 0.749 137 L CB -0.802 41.325 42.059 0.113 0.000 0.890 137 L HN 0.521 nan 8.230 nan 0.000 0.431 138 F N -0.496 119.486 119.950 0.053 0.000 2.102 138 F HA -0.254 4.272 4.527 -0.000 0.000 0.298 138 F C 2.632 178.479 175.800 0.078 0.000 1.105 138 F CA 2.210 60.236 58.000 0.043 0.000 1.239 138 F CB -0.565 38.448 39.000 0.021 0.000 0.991 138 F HN 0.353 nan 8.300 nan 0.000 0.474 139 H N -0.797 118.278 119.070 0.008 0.000 2.357 139 H HA -0.144 4.411 4.556 -0.001 0.000 0.301 139 H C 2.121 177.342 175.328 -0.178 0.000 1.082 139 H CA 1.177 57.155 56.048 -0.117 0.000 1.342 139 H CB 0.140 29.912 29.762 0.017 0.000 1.389 139 H HN 0.252 nan 8.280 nan 0.000 0.511 140 Q N 0.717 120.479 119.800 -0.064 0.000 2.124 140 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 140 Q C 2.088 178.015 176.000 -0.121 0.000 0.977 140 Q CA 1.202 56.953 55.803 -0.087 0.000 0.850 140 Q CB -0.188 28.567 28.738 0.029 0.000 0.901 140 Q HN 0.680 nan 8.270 nan 0.000 0.429 141 E N 0.164 120.285 120.200 -0.132 0.000 2.077 141 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 141 E C 2.062 178.506 176.600 -0.261 0.000 0.989 141 E CA 0.695 56.999 56.400 -0.160 0.000 0.800 141 E CB 0.165 29.776 29.700 -0.149 0.000 0.746 141 E HN 0.248 nan 8.360 nan 0.000 0.452 142 Q N 0.672 120.236 119.800 -0.393 0.000 2.119 142 Q HA -0.095 4.245 4.340 -0.001 0.000 0.201 142 Q C 1.882 177.655 176.000 -0.379 0.000 0.972 142 Q CA 1.091 56.655 55.803 -0.398 0.000 0.847 142 Q CB -0.061 28.385 28.738 -0.487 0.000 0.903 142 Q HN 0.243 nan 8.270 nan 0.000 0.433 143 K N 0.201 120.316 120.400 -0.475 0.000 2.025 143 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 143 K C 2.093 178.193 176.600 -0.833 0.000 1.049 143 K CA 0.925 56.738 56.287 -0.790 0.000 0.933 143 K CB -0.271 31.591 32.500 -1.063 0.000 0.714 143 K HN 0.085 nan 8.250 nan 0.000 0.438 144 I N 2.032 122.293 120.570 -0.514 0.000 2.264 144 I HA -0.261 3.909 4.170 -0.001 0.000 0.248 144 I C 2.165 178.199 176.117 -0.138 0.000 1.111 144 I CA 1.683 62.862 61.300 -0.201 0.000 1.382 144 I CB -0.154 37.879 38.000 0.055 0.000 1.060 144 I HN 0.104 nan 8.210 nan 0.000 0.418 145 E N 0.279 120.378 120.200 -0.168 0.000 2.046 145 E HA -0.220 4.130 4.350 -0.001 0.000 0.190 145 E C 2.204 178.723 176.600 -0.136 0.000 0.982 145 E CA 1.473 57.802 56.400 -0.117 0.000 0.800 145 E CB -0.291 29.338 29.700 -0.118 0.000 0.756 145 E HN 0.611 nan 8.360 nan 0.000 0.449 146 Q N -0.220 119.454 119.800 -0.211 0.000 2.234 146 Q HA -0.141 4.198 4.340 -0.001 0.000 0.206 146 Q C 2.155 178.056 176.000 -0.165 0.000 0.980 146 Q CA 1.582 57.265 55.803 -0.199 0.000 0.869 146 Q CB -0.166 28.408 28.738 -0.275 0.000 0.912 146 Q HN 0.373 nan 8.270 nan 0.000 0.436 147 S N -1.199 114.387 115.700 -0.189 0.000 2.428 147 S HA 0.034 4.504 4.470 -0.001 0.000 0.230 147 S C 1.700 176.313 174.600 0.022 0.000 1.014 147 S CA 0.748 58.901 58.200 -0.079 0.000 0.957 147 S CB 0.050 63.251 63.200 0.001 0.000 0.784 147 S HN 0.546 nan 8.310 nan 0.000 0.499 148 G N 1.085 109.893 108.800 0.012 0.000 2.199 148 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.254 148 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.254 148 G C 0.559 175.504 174.900 0.075 0.000 0.982 148 G CA 0.379 45.501 45.100 0.037 0.000 0.632 148 G HN 0.553 nan 8.290 nan 0.000 0.529 149 L N 1.242 122.548 121.223 0.138 0.000 2.591 149 L HA 0.193 4.533 4.340 -0.001 0.000 0.228 149 L C 2.558 179.561 176.870 0.222 0.000 1.133 149 L CA 0.695 55.657 54.840 0.203 0.000 0.880 149 L CB 0.005 42.289 42.059 0.376 0.000 1.033 149 L HN 0.222 nan 8.230 nan 0.000 0.450 150 S N 0.825 116.617 115.700 0.153 0.000 2.387 150 S HA -0.204 4.266 4.470 -0.001 0.000 0.230 150 S C 1.709 176.366 174.600 0.095 0.000 1.035 150 S CA 1.824 60.106 58.200 0.136 0.000 1.014 150 S CB -0.269 62.972 63.200 0.069 0.000 0.836 150 S HN 0.681 nan 8.310 nan 0.000 0.466 151 D N 1.345 121.773 120.400 0.048 0.000 2.218 151 D HA -0.128 4.511 4.640 -0.001 0.000 0.204 151 D C 1.596 177.873 176.300 -0.037 0.000 0.976 151 D CA 0.860 54.866 54.000 0.010 0.000 0.853 151 D CB -0.473 40.327 40.800 -0.001 0.000 0.939 151 D HN 0.401 nan 8.370 nan 0.000 0.481 152 L N -1.657 119.505 121.223 -0.102 0.000 2.446 152 L HA 0.139 4.479 4.340 -0.001 0.000 0.219 152 L C 0.417 176.988 176.870 -0.499 0.000 1.116 152 L CA 0.142 54.782 54.840 -0.333 0.000 0.844 152 L CB 0.031 41.767 42.059 -0.538 0.000 0.970 152 L HN -0.175 nan 8.230 nan 0.000 0.457 153 F N 0.542 120.514 119.950 0.036 0.000 2.449 153 F HA 0.312 4.839 4.527 -0.001 0.000 0.344 153 F C -1.418 174.425 175.800 0.071 0.000 1.180 153 F CA -2.238 55.799 58.000 0.062 0.000 1.209 153 F CB 0.296 39.339 39.000 0.071 0.000 1.440 153 F HN -0.156 nan 8.300 nan 0.000 0.526 154 P HA -0.106 nan 4.420 nan 0.000 0.215 154 P C 0.077 177.488 177.300 0.186 0.000 1.157 154 P CA 0.841 64.031 63.100 0.151 0.000 0.859 154 P CB 0.243 32.004 31.700 0.101 0.000 0.786 155 R N 0.866 121.508 120.500 0.238 0.000 2.343 155 R HA 0.383 4.723 4.340 -0.001 0.000 0.326 155 R C 0.249 176.719 176.300 0.283 0.000 1.055 155 R CA 0.067 56.331 56.100 0.274 0.000 0.961 155 R CB -0.065 30.455 30.300 0.367 0.000 0.978 155 R HN 0.265 nan 8.270 nan 0.000 0.443 156 I N 1.921 122.607 120.570 0.192 0.000 2.533 156 I HA 0.281 4.451 4.170 -0.001 0.000 0.290 156 I C -1.377 174.796 176.117 0.094 0.000 1.056 156 I CA -0.811 60.572 61.300 0.138 0.000 1.057 156 I CB 2.192 40.257 38.000 0.109 0.000 1.240 156 I HN 0.551 nan 8.210 nan 0.000 0.423 157 E N 6.591 126.839 120.200 0.079 0.000 2.279 157 E HA 0.429 4.779 4.350 -0.001 0.000 0.252 157 E C -1.916 174.696 176.600 0.019 0.000 0.894 157 E CA -0.424 56.003 56.400 0.044 0.000 0.785 157 E CB 1.701 31.437 29.700 0.059 0.000 1.237 157 E HN 0.386 nan 8.360 nan 0.000 0.418 158 V N 5.252 125.174 119.914 0.014 0.000 2.394 158 V HA 0.590 4.709 4.120 -0.001 0.000 0.282 158 V C 0.183 176.275 176.094 -0.003 0.000 1.031 158 V CA -0.645 61.662 62.300 0.012 0.000 0.881 158 V CB 1.138 32.982 31.823 0.036 0.000 0.982 158 V HN 0.589 nan 8.190 nan 0.000 0.451 159 V N 2.078 121.981 119.914 -0.018 0.000 3.113 159 V HA 0.619 4.739 4.120 -0.001 0.000 0.316 159 V C 0.633 176.736 176.094 0.015 0.000 1.125 159 V CA -0.222 62.061 62.300 -0.029 0.000 1.026 159 V CB 1.939 33.702 31.823 -0.099 0.000 1.080 159 V HN 0.601 nan 8.190 nan 0.000 0.444 160 S N 0.387 116.104 115.700 0.028 0.000 2.425 160 S HA 0.152 4.622 4.470 -0.001 0.000 0.225 160 S C 0.459 175.147 174.600 0.147 0.000 1.024 160 S CA 1.314 59.566 58.200 0.087 0.000 0.951 160 S CB -0.213 63.021 63.200 0.056 0.000 0.796 160 S HN 0.927 nan 8.310 nan 0.000 0.498 161 E N 0.513 120.752 120.200 0.065 0.000 2.366 161 E HA 0.354 4.703 4.350 -0.001 0.000 0.278 161 E C -1.729 174.837 176.600 -0.056 0.000 0.923 161 E CA -0.476 55.970 56.400 0.077 0.000 0.761 161 E CB 1.051 30.815 29.700 0.108 0.000 1.231 161 E HN -0.156 nan 8.360 nan 0.000 0.443 162 K N 3.275 123.627 120.400 -0.079 0.000 2.257 162 K HA 0.319 4.639 4.320 -0.001 0.000 0.270 162 K C -1.230 175.386 176.600 0.027 0.000 1.098 162 K CA -0.436 55.757 56.287 -0.157 0.000 0.943 162 K CB 0.160 32.609 32.500 -0.085 0.000 1.316 162 K HN 0.491 nan 8.250 nan 0.000 0.447 163 D N 1.439 121.854 120.400 0.025 0.000 2.579 163 D HA 0.258 4.897 4.640 -0.001 0.000 0.257 163 D C -2.396 174.019 176.300 0.191 0.000 1.176 163 D CA -2.184 51.886 54.000 0.117 0.000 0.914 163 D CB 1.178 42.013 40.800 0.057 0.000 1.431 163 D HN -0.069 nan 8.370 nan 0.000 0.454 164 P HA -0.169 nan 4.420 nan 0.000 0.216 164 P C 1.009 178.379 177.300 0.116 0.000 1.150 164 P CA 1.754 64.943 63.100 0.148 0.000 0.843 164 P CB 0.187 31.926 31.700 0.064 0.000 0.787 165 Q N -1.210 118.629 119.800 0.065 0.000 2.084 165 Q HA -0.101 4.239 4.340 -0.001 0.000 0.202 165 Q C 2.167 178.179 176.000 0.021 0.000 0.978 165 Q CA 1.960 57.784 55.803 0.034 0.000 0.844 165 Q CB -1.702 27.045 28.738 0.015 0.000 0.898 165 Q HN 0.216 nan 8.270 nan 0.000 0.426 166 T N -0.024 114.529 114.554 -0.003 0.000 2.674 166 T HA -0.152 4.198 4.350 -0.001 0.000 0.265 166 T C 1.337 175.992 174.700 -0.076 0.000 1.039 166 T CA 1.363 63.417 62.100 -0.076 0.000 1.150 166 T CB -0.485 68.286 68.868 -0.162 0.000 0.864 166 T HN 0.236 nan 8.240 nan 0.000 0.427 167 Y N 1.610 121.901 120.300 -0.014 0.000 2.165 167 Y HA -0.078 4.472 4.550 -0.000 0.000 0.286 167 Y C 2.750 178.612 175.900 -0.063 0.000 1.155 167 Y CA 0.794 58.875 58.100 -0.033 0.000 1.164 167 Y CB -0.899 37.563 38.460 0.004 0.000 0.978 167 Y HN 0.205 nan 8.280 nan 0.000 0.513 168 A N 0.086 122.975 122.820 0.116 0.000 1.933 168 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 168 A C 2.337 179.928 177.584 0.012 0.000 1.175 168 A CA 1.835 53.899 52.037 0.046 0.000 0.628 168 A CB -0.740 18.282 19.000 0.036 0.000 0.814 168 A HN 0.462 nan 8.150 nan 0.000 0.444 169 R N -0.282 120.217 120.500 -0.002 0.000 2.081 169 R HA -0.097 4.243 4.340 -0.001 0.000 0.235 169 R C 1.898 178.168 176.300 -0.050 0.000 1.131 169 R CA 1.858 57.941 56.100 -0.028 0.000 0.960 169 R CB -0.477 29.800 30.300 -0.037 0.000 0.856 169 R HN 0.282 nan 8.270 nan 0.000 0.436 170 V N 1.705 121.590 119.914 -0.049 0.000 2.295 170 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 170 V C 2.458 178.543 176.094 -0.015 0.000 1.049 170 V CA 1.816 64.077 62.300 -0.064 0.000 1.024 170 V CB -0.440 31.373 31.823 -0.016 0.000 0.648 170 V HN 0.360 nan 8.190 nan 0.000 0.447 171 L N 0.867 122.099 121.223 0.015 0.000 2.131 171 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 171 L C 2.740 179.651 176.870 0.068 0.000 1.092 171 L CA 1.803 56.681 54.840 0.063 0.000 0.759 171 L CB -0.799 41.230 42.059 -0.049 0.000 0.903 171 L HN 0.595 nan 8.230 nan 0.000 0.435 172 S N -0.480 115.227 115.700 0.011 0.000 2.399 172 S HA -0.207 4.263 4.470 -0.001 0.000 0.231 172 S C 1.679 176.269 174.600 -0.017 0.000 1.022 172 S CA 1.167 59.370 58.200 0.004 0.000 0.983 172 S CB -0.283 62.911 63.200 -0.010 0.000 0.803 172 S HN 0.498 nan 8.310 nan 0.000 0.480 173 E N 0.099 120.249 120.200 -0.084 0.000 2.152 173 E HA 0.011 4.360 4.350 -0.001 0.000 0.192 173 E C 1.259 177.753 176.600 -0.176 0.000 0.983 173 E CA 0.984 57.284 56.400 -0.168 0.000 0.818 173 E CB -0.242 29.283 29.700 -0.293 0.000 0.758 173 E HN 0.630 nan 8.360 nan 0.000 0.467 174 F N 0.833 120.772 119.950 -0.018 0.000 2.748 174 F HA -0.012 4.514 4.527 -0.000 0.000 0.299 174 F C 0.732 176.535 175.800 0.005 0.000 1.154 174 F CA 0.603 58.601 58.000 -0.003 0.000 1.446 174 F CB 0.152 39.145 39.000 -0.012 0.000 1.112 174 F HN -0.103 nan 8.300 nan 0.000 0.584 175 D N 1.039 121.531 120.400 0.153 0.000 2.716 175 D HA -0.200 4.440 4.640 -0.001 0.000 0.239 175 D C -0.840 175.524 176.300 0.106 0.000 1.125 175 D CA 0.363 54.421 54.000 0.098 0.000 0.681 175 D CB -1.079 39.769 40.800 0.079 0.000 1.070 175 D HN 0.162 nan 8.370 nan 0.000 0.432 176 L N 0.986 122.279 121.223 0.116 0.000 2.410 176 L HA 0.612 4.952 4.340 -0.001 0.000 0.270 176 L C -2.239 174.678 176.870 0.079 0.000 0.983 176 L CA -1.362 53.538 54.840 0.099 0.000 0.822 176 L CB 1.945 44.065 42.059 0.103 0.000 1.285 176 L HN -0.211 nan 8.230 nan 0.000 0.409 177 P HA 0.246 nan 4.420 nan 0.000 0.276 177 P C -0.153 177.208 177.300 0.101 0.000 1.244 177 P CA -0.437 62.707 63.100 0.073 0.000 0.801 177 P CB 1.179 32.921 31.700 0.070 0.000 1.006 178 A N 2.139 125.009 122.820 0.084 0.000 2.019 178 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 178 A C 1.735 179.426 177.584 0.179 0.000 1.164 178 A CA 1.311 53.422 52.037 0.123 0.000 0.644 178 A CB -1.046 17.987 19.000 0.054 0.000 0.805 178 A HN 0.694 nan 8.150 nan 0.000 0.449 179 E N 0.496 120.786 120.200 0.150 0.000 2.472 179 E HA -0.166 4.184 4.350 -0.001 0.000 0.200 179 E C 0.977 177.848 176.600 0.451 0.000 1.046 179 E CA 0.678 57.247 56.400 0.282 0.000 0.871 179 E CB -0.302 29.528 29.700 0.218 0.000 0.806 179 E HN 0.672 nan 8.360 nan 0.000 0.533 180 R N -0.005 120.673 120.500 0.296 0.000 2.507 180 R HA 0.240 4.580 4.340 -0.001 0.000 0.298 180 R C -0.578 175.876 176.300 0.258 0.000 0.999 180 R CA -0.275 55.961 56.100 0.227 0.000 1.082 180 R CB 0.125 30.519 30.300 0.157 0.000 1.246 180 R HN 0.030 nan 8.270 nan 0.000 0.553 181 F N 0.601 120.631 119.950 0.133 0.000 2.529 181 F HA 0.445 4.971 4.527 -0.000 0.000 0.320 181 F C -0.606 175.242 175.800 0.081 0.000 1.118 181 F CA -1.034 56.992 58.000 0.044 0.000 0.915 181 F CB 1.241 40.252 39.000 0.018 0.000 1.161 181 F HN -0.360 nan 8.300 nan 0.000 0.445 185 G N 3.528 112.197 108.800 -0.218 0.000 2.608 185 G HA2 0.270 4.229 3.960 -0.001 0.000 0.291 185 G HA3 0.270 4.229 3.960 -0.001 0.000 0.291 185 G C -0.253 174.689 174.900 0.072 0.000 1.425 185 G CA -0.442 44.613 45.100 -0.075 0.000 0.787 185 G HN 0.653 nan 8.290 nan 0.000 0.484 186 N N -1.311 117.442 118.700 0.089 0.000 2.325 186 N HA 0.024 4.764 4.740 -0.001 0.000 0.182 186 N C 0.388 176.061 175.510 0.271 0.000 1.088 186 N CA 0.396 53.543 53.050 0.161 0.000 0.879 186 N CB 1.031 39.588 38.487 0.117 0.000 0.983 186 N HN 0.356 nan 8.380 nan 0.000 0.471 187 S N 0.912 116.718 115.700 0.177 0.000 2.498 187 S HA 0.351 4.820 4.470 -0.001 0.000 0.324 187 S C 1.149 175.759 174.600 0.017 0.000 1.071 187 S CA -0.776 57.495 58.200 0.118 0.000 1.113 187 S CB 0.568 63.789 63.200 0.034 0.000 0.976 187 S HN 0.186 nan 8.310 nan 0.000 0.462 188 L N 4.338 125.477 121.223 -0.140 0.000 1.997 188 L HA -0.167 4.172 4.340 -0.001 0.000 0.216 188 L C 2.841 179.618 176.870 -0.155 0.000 1.074 188 L CA 1.633 56.276 54.840 -0.329 0.000 0.763 188 L CB -0.351 41.412 42.059 -0.492 0.000 0.890 188 L HN 0.714 nan 8.230 nan 0.000 0.434 189 R N -0.962 119.484 120.500 -0.091 0.000 2.083 189 R HA -0.154 4.186 4.340 -0.001 0.000 0.237 189 R C 2.324 178.614 176.300 -0.017 0.000 1.137 189 R CA 2.014 58.085 56.100 -0.047 0.000 0.951 189 R CB -0.003 30.283 30.300 -0.023 0.000 0.851 189 R HN 0.254 nan 8.270 nan 0.000 0.434 190 S N -0.517 115.180 115.700 -0.005 0.000 2.468 190 S HA 0.029 4.498 4.470 -0.001 0.000 0.226 190 S C 0.865 175.531 174.600 0.111 0.000 1.051 190 S CA 0.424 58.647 58.200 0.038 0.000 0.943 190 S CB 0.332 63.520 63.200 -0.021 0.000 0.810 190 S HN 0.319 nan 8.310 nan 0.000 0.509 191 D N 0.638 121.064 120.400 0.043 0.000 2.269 191 D HA 0.129 4.768 4.640 -0.001 0.000 0.220 191 D C 1.856 178.096 176.300 -0.100 0.000 0.962 191 D CA 0.756 54.780 54.000 0.040 0.000 0.884 191 D CB -0.012 40.794 40.800 0.010 0.000 1.023 191 D HN 0.175 nan 8.370 nan 0.000 0.484 192 V N 1.105 120.947 119.914 -0.120 0.000 2.521 192 V HA -0.034 4.085 4.120 -0.001 0.000 0.239 192 V C 2.230 178.212 176.094 -0.186 0.000 1.053 192 V CA 0.904 63.099 62.300 -0.175 0.000 1.073 192 V CB -0.171 31.549 31.823 -0.171 0.000 0.746 192 V HN 0.023 nan 8.190 nan 0.000 0.476 193 E N 0.462 120.572 120.200 -0.150 0.000 2.051 193 E HA -0.183 4.167 4.350 -0.001 0.000 0.192 193 E C -0.458 176.074 176.600 -0.114 0.000 0.991 193 E CA 1.784 58.108 56.400 -0.127 0.000 0.799 193 E CB -0.996 28.646 29.700 -0.098 0.000 0.748 193 E HN 0.529 nan 8.360 nan 0.000 0.449 194 P HA -0.109 nan 4.420 nan 0.000 0.220 194 P C 1.335 178.533 177.300 -0.170 0.000 1.148 194 P CA 0.870 63.943 63.100 -0.045 0.000 0.803 194 P CB 0.136 31.926 31.700 0.151 0.000 0.782 195 V N -0.487 119.207 119.914 -0.367 0.000 2.407 195 V HA -0.174 3.946 4.120 -0.001 0.000 0.245 195 V C 2.431 178.399 176.094 -0.210 0.000 1.041 195 V CA 1.378 63.469 62.300 -0.349 0.000 1.040 195 V CB -1.212 30.357 31.823 -0.424 0.000 0.671 195 V HN 0.048 nan 8.190 nan 0.000 0.455 196 L N 0.495 121.590 121.223 -0.212 0.000 2.042 196 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 196 L C 2.749 179.516 176.870 -0.173 0.000 1.076 196 L CA 1.735 56.449 54.840 -0.210 0.000 0.749 196 L CB -0.892 41.057 42.059 -0.184 0.000 0.893 196 L HN 0.384 nan 8.230 nan 0.000 0.432 197 A N 0.787 123.529 122.820 -0.129 0.000 1.972 197 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 197 A C 2.067 179.605 177.584 -0.077 0.000 1.169 197 A CA 1.773 53.756 52.037 -0.090 0.000 0.635 197 A CB -0.722 18.245 19.000 -0.055 0.000 0.810 197 A HN 0.633 nan 8.150 nan 0.000 0.446 198 I N -5.188 115.337 120.570 -0.074 0.000 3.793 198 I HA 0.496 4.665 4.170 -0.001 0.000 0.315 198 I C 1.081 177.154 176.117 -0.073 0.000 1.275 198 I CA 0.661 61.932 61.300 -0.049 0.000 1.214 198 I CB 0.100 38.096 38.000 -0.007 0.000 1.018 198 I HN 0.328 nan 8.210 nan 0.000 0.439 199 G N 0.854 109.573 108.800 -0.135 0.000 2.148 199 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.203 199 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.203 199 G C 0.407 175.129 174.900 -0.298 0.000 0.993 199 G CA -0.325 44.655 45.100 -0.200 0.000 0.661 199 G HN 0.802 nan 8.290 nan 0.000 0.518 200 G N -1.182 107.469 108.800 -0.249 0.000 2.531 200 G HA2 0.595 4.555 3.960 -0.001 0.000 0.281 200 G HA3 0.595 4.555 3.960 -0.001 0.000 0.281 200 G C -0.339 174.265 174.900 -0.494 0.000 1.382 200 G CA -0.751 44.215 45.100 -0.223 0.000 1.045 200 G HN 0.351 nan 8.290 nan 0.000 0.533 201 W N -2.090 119.108 121.300 -0.169 0.000 2.799 201 W HA 0.649 5.309 4.660 -0.001 0.000 0.349 201 W C 0.219 176.559 176.519 -0.299 0.000 1.100 201 W CA -0.578 56.642 57.345 -0.208 0.000 1.174 201 W CB 2.263 31.598 29.460 -0.209 0.000 1.427 201 W HN 0.740 nan 8.180 nan 0.000 0.547 202 G N 1.199 109.996 108.800 -0.005 0.000 2.638 202 G HA2 0.772 4.731 3.960 -0.001 0.000 0.302 202 G HA3 0.772 4.731 3.960 -0.001 0.000 0.302 202 G C -1.955 172.887 174.900 -0.097 0.000 1.365 202 G CA -0.855 44.170 45.100 -0.125 0.000 0.987 202 G HN 0.424 nan 8.290 nan 0.000 0.495 203 I N 1.545 122.015 120.570 -0.167 0.000 2.418 203 I HA 0.249 4.418 4.170 -0.001 0.000 0.287 203 I C -1.339 174.768 176.117 -0.017 0.000 1.008 203 I CA -0.944 60.290 61.300 -0.110 0.000 1.104 203 I CB 2.134 39.989 38.000 -0.242 0.000 1.264 203 I HN 0.481 nan 8.210 nan 0.000 0.438 204 Y N 5.834 126.097 120.300 -0.062 0.000 2.369 204 Y HA 0.466 5.016 4.550 -0.001 0.000 0.337 204 Y C -0.489 175.449 175.900 0.062 0.000 0.961 204 Y CA -0.908 57.181 58.100 -0.017 0.000 1.186 204 Y CB 1.358 39.811 38.460 -0.012 0.000 1.139 204 Y HN 0.420 nan 8.280 nan 0.000 0.494 205 T N 9.537 124.021 114.554 -0.117 0.000 3.150 205 T HA 0.280 4.630 4.350 -0.001 0.000 0.383 205 T C -2.850 171.730 174.700 -0.200 0.000 1.313 205 T CA -1.311 60.726 62.100 -0.105 0.000 1.235 205 T CB 0.703 69.760 68.868 0.314 0.000 1.088 205 T HN 0.424 nan 8.240 nan 0.000 0.556 206 P HA 0.100 nan 4.420 nan 0.000 0.271 206 P C -1.012 176.290 177.300 0.004 0.000 1.218 206 P CA -0.448 62.509 63.100 -0.238 0.000 0.780 206 P CB 0.739 32.245 31.700 -0.323 0.000 0.901 207 Y N 2.330 122.614 120.300 -0.027 0.000 2.341 207 Y HA 0.475 5.025 4.550 -0.000 0.000 0.340 207 Y C 0.358 176.258 175.900 -0.000 0.000 0.997 207 Y CA -0.517 57.582 58.100 -0.001 0.000 1.149 207 Y CB 0.713 39.189 38.460 0.026 0.000 1.171 207 Y HN 0.556 nan 8.280 nan 0.000 0.494 223 E N 0.723 120.917 120.200 -0.010 0.000 2.331 223 E HA 0.452 4.802 4.350 -0.001 0.000 0.243 223 E C -2.093 174.506 176.600 -0.002 0.000 0.925 223 E CA -2.030 54.356 56.400 -0.023 0.000 0.760 223 E CB 1.779 31.454 29.700 -0.041 0.000 1.254 223 E HN 0.122 nan 8.360 nan 0.000 0.419 224 P HA -0.064 nan 4.420 nan 0.000 0.226 224 P C 0.292 177.660 177.300 0.113 0.000 1.153 224 P CA 0.594 63.723 63.100 0.049 0.000 0.777 224 P CB 0.348 32.073 31.700 0.042 0.000 0.794 225 R N -0.809 119.711 120.500 0.033 0.000 2.356 225 R HA 0.269 4.608 4.340 -0.001 0.000 0.234 225 R C 0.295 176.682 176.300 0.145 0.000 0.929 225 R CA -0.286 55.858 56.100 0.074 0.000 1.084 225 R CB -0.068 29.991 30.300 -0.402 0.000 1.105 225 R HN 0.169 nan 8.270 nan 0.000 0.515 226 L N 0.302 121.574 121.223 0.082 0.000 2.381 226 L HA 0.486 4.825 4.340 -0.001 0.000 0.268 226 L C -1.167 175.744 176.870 0.068 0.000 0.997 226 L CA -0.746 54.125 54.840 0.052 0.000 0.818 226 L CB 1.590 43.649 42.059 -0.001 0.000 1.310 226 L HN -0.166 nan 8.230 nan 0.000 0.416 227 R N 2.952 123.488 120.500 0.060 0.000 2.599 227 R HA 0.395 4.734 4.340 -0.001 0.000 0.295 227 R C -1.122 175.236 176.300 0.097 0.000 0.963 227 R CA -0.633 55.505 56.100 0.064 0.000 0.883 227 R CB 1.846 32.170 30.300 0.040 0.000 1.171 227 R HN 0.732 nan 8.270 nan 0.000 0.450 228 E N 2.281 122.547 120.200 0.111 0.000 2.167 228 E HA 0.301 4.650 4.350 -0.001 0.000 0.284 228 E C -0.999 175.642 176.600 0.069 0.000 1.016 228 E CA -0.498 55.977 56.400 0.125 0.000 0.817 228 E CB 1.145 30.936 29.700 0.151 0.000 1.080 228 E HN 0.177 nan 8.360 nan 0.000 0.397 229 V N 7.443 127.400 119.914 0.071 0.000 2.376 229 V HA 0.200 4.320 4.120 -0.001 0.000 0.287 229 V C -1.872 174.251 176.094 0.048 0.000 1.015 229 V CA -1.455 60.901 62.300 0.093 0.000 0.834 229 V CB 1.380 33.339 31.823 0.225 0.000 1.001 229 V HN 0.711 nan 8.190 nan 0.000 0.428 230 P HA -0.056 nan 4.420 nan 0.000 0.218 230 P C 0.107 177.369 177.300 -0.064 0.000 1.149 230 P CA 1.176 64.246 63.100 -0.049 0.000 0.817 230 P CB 0.259 31.929 31.700 -0.050 0.000 0.785 231 D N -3.926 116.411 120.400 -0.105 0.000 2.570 231 D HA 0.177 4.817 4.640 -0.001 0.000 0.244 231 D C -2.576 173.440 176.300 -0.473 0.000 1.178 231 D CA -2.069 51.806 54.000 -0.208 0.000 0.881 231 D CB 1.747 42.445 40.800 -0.169 0.000 1.453 231 D HN -0.253 nan 8.370 nan 0.000 0.447 232 P HA -0.147 nan 4.420 nan 0.000 0.219 232 P C 1.617 178.388 177.300 -0.882 0.000 1.146 232 P CA 1.723 63.803 63.100 -1.700 0.000 0.808 232 P CB 0.020 30.814 31.700 -1.510 0.000 0.779 233 S N -1.076 114.358 115.700 -0.443 0.000 2.440 233 S HA -0.098 4.372 4.470 -0.001 0.000 0.238 233 S C 2.131 176.657 174.600 -0.124 0.000 1.010 233 S CA 1.366 59.437 58.200 -0.215 0.000 0.972 233 S CB -1.782 61.333 63.200 -0.141 0.000 0.774 233 S HN 0.239 nan 8.310 nan 0.000 0.501 234 G N -0.484 108.234 108.800 -0.137 0.000 2.813 234 G HA2 0.073 4.032 3.960 -0.001 0.000 0.209 234 G HA3 0.073 4.032 3.960 -0.001 0.000 0.209 234 G C 0.893 175.878 174.900 0.142 0.000 1.150 234 G CA 0.019 45.118 45.100 -0.002 0.000 0.785 234 G HN 0.470 nan 8.290 nan 0.000 0.535 235 W N 1.519 122.825 121.300 0.010 0.000 2.379 235 W HA 0.098 4.757 4.660 -0.000 0.000 0.307 235 W C -0.396 176.115 176.519 -0.013 0.000 1.200 235 W CA 0.910 58.257 57.345 0.003 0.000 1.297 235 W CB -1.790 27.706 29.460 0.061 0.000 1.140 235 W HN 0.221 nan 8.180 nan 0.000 0.507 236 P HA -0.127 nan 4.420 nan 0.000 0.216 236 P C 1.743 179.095 177.300 0.087 0.000 1.153 236 P CA 3.112 66.305 63.100 0.155 0.000 0.848 236 P CB -0.296 31.489 31.700 0.143 0.000 0.787 237 A N 0.044 122.908 122.820 0.074 0.000 1.940 237 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 237 A C 2.330 179.922 177.584 0.014 0.000 1.176 237 A CA 2.223 54.283 52.037 0.039 0.000 0.631 237 A CB -1.621 17.397 19.000 0.031 0.000 0.814 237 A HN 0.205 nan 8.150 nan 0.000 0.446 238 A N -0.691 122.145 122.820 0.026 0.000 1.898 238 A HA 0.047 4.367 4.320 -0.001 0.000 0.216 238 A C 2.221 179.747 177.584 -0.097 0.000 1.181 238 A CA 1.639 53.668 52.037 -0.012 0.000 0.620 238 A CB -0.864 18.156 19.000 0.034 0.000 0.819 238 A HN 0.368 nan 8.150 nan 0.000 0.442 239 V N 0.058 119.896 119.914 -0.127 0.000 2.295 239 V HA -0.282 3.838 4.120 -0.001 0.000 0.246 239 V C 2.646 178.594 176.094 -0.244 0.000 1.049 239 V CA 2.310 64.437 62.300 -0.288 0.000 1.024 239 V CB -0.805 30.774 31.823 -0.407 0.000 0.648 239 V HN 0.528 nan 8.190 nan 0.000 0.447 240 R N -0.096 120.352 120.500 -0.086 0.000 2.096 240 R HA -0.118 4.222 4.340 -0.001 0.000 0.235 240 R C 2.400 178.656 176.300 -0.074 0.000 1.127 240 R CA 1.466 57.559 56.100 -0.012 0.000 0.968 240 R CB -0.534 29.786 30.300 0.035 0.000 0.861 240 R HN 0.551 nan 8.270 nan 0.000 0.440 241 A N 0.974 123.739 122.820 -0.091 0.000 1.898 241 A HA -0.089 4.231 4.320 -0.001 0.000 0.216 241 A C 2.138 179.611 177.584 -0.184 0.000 1.181 241 A CA 0.975 52.953 52.037 -0.099 0.000 0.620 241 A CB -0.419 18.545 19.000 -0.061 0.000 0.819 241 A HN 0.162 nan 8.150 nan 0.000 0.442 242 L N -0.484 120.578 121.223 -0.268 0.000 2.046 242 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 242 L C 2.426 178.892 176.870 -0.673 0.000 1.077 242 L CA 1.593 56.127 54.840 -0.510 0.000 0.747 242 L CB -0.505 41.248 42.059 -0.509 0.000 0.896 242 L HN 0.385 nan 8.230 nan 0.000 0.432 243 D N 0.160 120.300 120.400 -0.434 0.000 2.117 243 D HA -0.180 4.460 4.640 -0.001 0.000 0.197 243 D C 2.132 178.296 176.300 -0.226 0.000 0.987 243 D CA 1.446 55.262 54.000 -0.306 0.000 0.829 243 D CB 0.191 40.943 40.800 -0.080 0.000 0.961 243 D HN 0.258 nan 8.370 nan 0.000 0.460 244 A N 0.381 123.097 122.820 -0.172 0.000 1.877 244 A HA -0.224 4.096 4.320 -0.001 0.000 0.216 244 A C 2.237 179.748 177.584 -0.123 0.000 1.186 244 A CA 1.992 53.962 52.037 -0.110 0.000 0.620 244 A CB -0.883 18.072 19.000 -0.075 0.000 0.822 244 A HN 0.410 nan 8.150 nan 0.000 0.443 245 Q N -0.583 119.108 119.800 -0.181 0.000 2.061 245 Q HA -0.154 4.186 4.340 -0.001 0.000 0.204 245 Q C 2.199 178.135 176.000 -0.107 0.000 0.984 245 Q CA 1.769 57.495 55.803 -0.130 0.000 0.846 245 Q CB -0.366 28.279 28.738 -0.156 0.000 0.902 245 Q HN 0.607 nan 8.270 nan 0.000 0.421 246 A N 0.315 122.939 122.820 -0.327 0.000 1.902 246 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 246 A C 2.268 179.857 177.584 0.010 0.000 1.181 246 A CA 1.668 53.636 52.037 -0.116 0.000 0.623 246 A CB -1.330 17.455 19.000 -0.358 0.000 0.818 246 A HN 0.609 nan 8.150 nan 0.000 0.443 247 G N -0.840 107.931 108.800 -0.048 0.000 2.422 247 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.218 247 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.218 247 G C 1.708 176.615 174.900 0.011 0.000 1.146 247 G CA 0.773 45.868 45.100 -0.009 0.000 0.769 247 G HN 0.555 nan 8.290 nan 0.000 0.547 248 R N -0.178 120.328 120.500 0.009 0.000 2.237 248 R HA 0.014 4.354 4.340 -0.001 0.000 0.219 248 R C 2.279 178.604 176.300 0.043 0.000 1.080 248 R CA 0.941 57.054 56.100 0.022 0.000 0.995 248 R CB -0.013 30.297 30.300 0.018 0.000 0.875 248 R HN 0.457 nan 8.270 nan 0.000 0.462 249 Q N -0.701 119.140 119.800 0.069 0.000 2.282 249 Q HA 0.130 4.470 4.340 -0.001 0.000 0.206 249 Q C 0.546 176.593 176.000 0.079 0.000 0.878 249 Q CA 0.277 56.132 55.803 0.086 0.000 0.944 249 Q CB 1.400 30.224 28.738 0.142 0.000 1.100 249 Q HN 0.259 nan 8.270 nan 0.000 0.509 250 Q N 0.000 119.842 119.800 0.069 0.000 2.315 250 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 250 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 250 Q CB 0.000 28.794 28.738 0.094 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481