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 3hx7_1_I DATA FIRST_RESID 1 DATA SEQUENCE MSSQIRQNYS TDVEAAVNSL VNLYLQASYT YLSLGFYFDR DDVALEGVSH DATA SEQUENCE FFRELAEEKR EGYERLLKMQ NQRGGRALFQ DIKKPAEDEW GKTPDAMKAA DATA SEQUENCE MALEKKLNQA LLDLHALGSA RTDPHLCDFL ETHFLDEEVK LIKKMGDHLT DATA SEQUENCE NLHRLGGPEA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 S N 1.624 117.322 115.700 -0.004 0.000 2.617 2 S HA 0.492 4.962 4.470 -0.000 0.000 0.283 2 S C -0.307 174.287 174.600 -0.010 0.000 1.189 2 S CA -0.593 57.606 58.200 -0.002 0.000 1.036 2 S CB 1.817 65.019 63.200 0.003 0.000 1.014 2 S HN 0.692 nan 8.310 nan 0.000 0.522 3 S N 0.953 116.643 115.700 -0.016 0.000 2.558 3 S HA -0.050 4.420 4.470 -0.000 0.000 0.291 3 S C 1.470 176.053 174.600 -0.029 0.000 1.306 3 S CA -0.166 58.017 58.200 -0.029 0.000 1.056 3 S CB 0.252 63.423 63.200 -0.047 0.000 0.836 3 S HN 0.725 nan 8.310 nan 0.000 0.504 4 Q N 3.650 123.432 119.800 -0.030 0.000 2.364 4 Q HA -0.086 4.254 4.340 -0.000 0.000 0.209 4 Q C 1.567 177.545 176.000 -0.037 0.000 0.977 4 Q CA 1.761 57.547 55.803 -0.028 0.000 0.885 4 Q CB -0.668 28.055 28.738 -0.026 0.000 0.941 4 Q HN 0.932 nan 8.270 nan 0.000 0.464 5 I N -2.927 117.612 120.570 -0.052 0.000 3.941 5 I HA 0.223 4.393 4.170 -0.000 0.000 0.321 5 I C 0.756 176.825 176.117 -0.080 0.000 1.284 5 I CA -0.722 60.537 61.300 -0.068 0.000 1.226 5 I CB 0.231 38.179 38.000 -0.087 0.000 1.045 5 I HN -0.076 nan 8.210 nan 0.000 0.420 6 R N 2.982 123.443 120.500 -0.065 0.000 2.484 6 R HA 0.120 4.460 4.340 -0.000 0.000 0.293 6 R C -0.485 175.803 176.300 -0.019 0.000 1.023 6 R CA 0.521 56.592 56.100 -0.048 0.000 1.037 6 R CB 0.325 30.623 30.300 -0.004 0.000 0.951 6 R HN 0.501 nan 8.270 nan 0.000 0.418 7 Q N 3.687 123.482 119.800 -0.008 0.000 2.334 7 Q HA 0.066 4.406 4.340 -0.000 0.000 0.249 7 Q C -1.289 174.737 176.000 0.044 0.000 0.909 7 Q CA -0.511 55.297 55.803 0.008 0.000 0.823 7 Q CB 1.049 29.777 28.738 -0.016 0.000 1.353 7 Q HN 0.799 nan 8.270 nan 0.000 0.433 8 N N 2.898 121.631 118.700 0.055 0.000 2.746 8 N HA -0.269 4.471 4.740 -0.000 0.000 0.250 8 N C -2.238 173.347 175.510 0.125 0.000 1.055 8 N CA 0.916 54.003 53.050 0.062 0.000 0.699 8 N CB -0.972 37.543 38.487 0.047 0.000 0.919 8 N HN 0.621 nan 8.380 nan 0.000 0.548 9 Y N 0.694 120.977 120.300 -0.030 0.000 2.592 9 Y HA 0.391 4.941 4.550 -0.000 0.000 0.354 9 Y C 0.015 175.897 175.900 -0.030 0.000 1.063 9 Y CA -0.357 57.724 58.100 -0.033 0.000 1.205 9 Y CB -0.001 38.429 38.460 -0.050 0.000 1.106 9 Y HN 0.308 nan 8.280 nan 0.000 0.649 10 S N 0.148 115.705 115.700 -0.237 0.000 2.566 10 S HA -0.036 4.434 4.470 -0.000 0.000 0.280 10 S C 1.505 175.934 174.600 -0.284 0.000 1.343 10 S CA 0.216 58.296 58.200 -0.201 0.000 1.036 10 S CB 1.048 64.159 63.200 -0.149 0.000 0.866 10 S HN 0.764 nan 8.310 nan 0.000 0.526 11 T N -0.460 114.003 114.554 -0.152 0.000 2.684 11 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 11 T C 1.157 175.769 174.700 -0.146 0.000 1.036 11 T CA 1.608 63.634 62.100 -0.123 0.000 1.148 11 T CB -1.251 67.579 68.868 -0.064 0.000 0.863 11 T HN 0.797 nan 8.240 nan 0.000 0.436 12 D N 1.533 121.854 120.400 -0.131 0.000 2.178 12 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 12 D C 2.041 178.251 176.300 -0.150 0.000 0.980 12 D CA 0.665 54.597 54.000 -0.113 0.000 0.842 12 D CB -0.991 39.759 40.800 -0.083 0.000 0.948 12 D HN 0.431 nan 8.370 nan 0.000 0.472 13 V N 0.640 120.407 119.914 -0.245 0.000 2.295 13 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 13 V C 2.579 178.505 176.094 -0.280 0.000 1.049 13 V CA 2.020 64.144 62.300 -0.294 0.000 1.024 13 V CB -0.620 30.917 31.823 -0.477 0.000 0.648 13 V HN 0.270 nan 8.190 nan 0.000 0.447 14 E N 0.245 120.223 120.200 -0.369 0.000 2.058 14 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 14 E C 2.246 178.816 176.600 -0.050 0.000 0.997 14 E CA 1.522 57.861 56.400 -0.102 0.000 0.801 14 E CB -0.220 29.487 29.700 0.010 0.000 0.746 14 E HN 0.554 nan 8.360 nan 0.000 0.450 15 A N 1.104 123.879 122.820 -0.076 0.000 1.933 15 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 15 A C 2.355 179.910 177.584 -0.048 0.000 1.175 15 A CA 1.811 53.815 52.037 -0.056 0.000 0.628 15 A CB -0.677 18.291 19.000 -0.054 0.000 0.814 15 A HN 0.420 nan 8.150 nan 0.000 0.444 16 A N -0.496 122.292 122.820 -0.054 0.000 1.877 16 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 16 A C 2.189 179.759 177.584 -0.023 0.000 1.186 16 A CA 1.743 53.759 52.037 -0.035 0.000 0.620 16 A CB -1.042 17.933 19.000 -0.042 0.000 0.822 16 A HN 0.423 nan 8.150 nan 0.000 0.443 17 V N 1.101 121.002 119.914 -0.023 0.000 2.469 17 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 17 V C 2.298 178.377 176.094 -0.025 0.000 1.064 17 V CA 2.191 64.486 62.300 -0.008 0.000 1.066 17 V CB -1.023 30.821 31.823 0.035 0.000 0.667 17 V HN 0.545 nan 8.190 nan 0.000 0.461 18 N N -0.375 118.299 118.700 -0.043 0.000 2.142 18 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 18 N C 2.147 177.631 175.510 -0.042 0.000 1.023 18 N CA 1.624 54.626 53.050 -0.079 0.000 0.852 18 N CB -0.359 38.063 38.487 -0.108 0.000 0.998 18 N HN 0.363 nan 8.380 nan 0.000 0.424 19 S N 0.335 116.024 115.700 -0.018 0.000 2.402 19 S HA -0.007 4.463 4.470 -0.000 0.000 0.229 19 S C 1.785 176.411 174.600 0.044 0.000 1.021 19 S CA 0.387 58.593 58.200 0.010 0.000 0.974 19 S CB -0.171 63.033 63.200 0.007 0.000 0.800 19 S HN 0.175 nan 8.310 nan 0.000 0.484 20 L N 1.335 122.581 121.223 0.039 0.000 2.027 20 L HA 0.032 4.372 4.340 -0.000 0.000 0.206 20 L C 2.255 179.207 176.870 0.137 0.000 1.074 20 L CA 1.494 56.383 54.840 0.082 0.000 0.745 20 L CB -0.858 41.204 42.059 0.005 0.000 0.898 20 L HN 0.130 nan 8.230 nan 0.000 0.433 21 V N 0.434 120.389 119.914 0.068 0.000 2.324 21 V HA -0.384 3.736 4.120 -0.000 0.000 0.250 21 V C 2.527 178.705 176.094 0.140 0.000 1.060 21 V CA 2.229 64.594 62.300 0.107 0.000 1.042 21 V CB -0.901 30.945 31.823 0.038 0.000 0.650 21 V HN 0.668 nan 8.190 nan 0.000 0.450 22 N N -0.280 118.480 118.700 0.099 0.000 2.120 22 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 22 N C 1.947 177.534 175.510 0.128 0.000 1.024 22 N CA 1.403 54.509 53.050 0.094 0.000 0.852 22 N CB -0.084 38.444 38.487 0.068 0.000 1.003 22 N HN 0.320 nan 8.380 nan 0.000 0.424 23 L N 1.048 122.366 121.223 0.158 0.000 1.989 23 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 23 L C 1.838 178.827 176.870 0.199 0.000 1.071 23 L CA 1.679 56.613 54.840 0.157 0.000 0.749 23 L CB -1.560 40.599 42.059 0.167 0.000 0.890 23 L HN 0.220 nan 8.230 nan 0.000 0.431 24 Y N -0.896 119.489 120.300 0.141 0.000 2.274 24 Y HA -0.194 4.356 4.550 -0.000 0.000 0.290 24 Y C 2.493 178.573 175.900 0.300 0.000 1.145 24 Y CA 1.121 59.362 58.100 0.235 0.000 1.203 24 Y CB -0.382 38.286 38.460 0.346 0.000 0.984 24 Y HN 0.139 nan 8.280 nan 0.000 0.533 25 L N -0.641 120.788 121.223 0.342 0.000 2.027 25 L HA -0.276 4.064 4.340 -0.000 0.000 0.206 25 L C 2.576 179.548 176.870 0.171 0.000 1.074 25 L CA 1.602 56.540 54.840 0.162 0.000 0.745 25 L CB -0.511 41.496 42.059 -0.086 0.000 0.898 25 L HN 0.222 nan 8.230 nan 0.000 0.433 26 Q N -0.381 119.502 119.800 0.139 0.000 2.084 26 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 26 Q C 2.257 178.305 176.000 0.081 0.000 0.978 26 Q CA 1.807 57.692 55.803 0.136 0.000 0.844 26 Q CB -0.072 28.720 28.738 0.090 0.000 0.898 26 Q HN 0.543 nan 8.270 nan 0.000 0.426 27 A N -0.200 122.619 122.820 -0.001 0.000 1.902 27 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 27 A C 2.150 179.614 177.584 -0.201 0.000 1.181 27 A CA 1.802 53.720 52.037 -0.200 0.000 0.623 27 A CB -0.926 17.911 19.000 -0.272 0.000 0.818 27 A HN 0.429 nan 8.150 nan 0.000 0.443 28 S N -2.098 113.645 115.700 0.071 0.000 2.402 28 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 28 S C 1.919 176.661 174.600 0.236 0.000 1.021 28 S CA 1.370 59.685 58.200 0.191 0.000 0.974 28 S CB -0.517 62.870 63.200 0.312 0.000 0.800 28 S HN 0.584 nan 8.310 nan 0.000 0.484 29 Y N 2.527 122.862 120.300 0.058 0.000 2.145 29 Y HA -0.058 4.492 4.550 -0.000 0.000 0.286 29 Y C 2.663 178.590 175.900 0.044 0.000 1.145 29 Y CA 1.819 59.958 58.100 0.065 0.000 1.148 29 Y CB -1.252 37.238 38.460 0.049 0.000 0.981 29 Y HN 0.246 nan 8.280 nan 0.000 0.507 30 T N 0.123 114.685 114.554 0.015 0.000 2.665 30 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 30 T C 1.640 176.240 174.700 -0.165 0.000 1.035 30 T CA 1.952 63.965 62.100 -0.144 0.000 1.151 30 T CB -0.590 68.102 68.868 -0.293 0.000 0.862 30 T HN 0.303 nan 8.240 nan 0.000 0.438 31 Y N 0.587 120.822 120.300 -0.107 0.000 2.421 31 Y HA 0.093 4.642 4.550 -0.000 0.000 0.292 31 Y C 2.018 177.909 175.900 -0.016 0.000 1.136 31 Y CA -0.390 57.620 58.100 -0.151 0.000 1.255 31 Y CB -0.852 37.563 38.460 -0.075 0.000 0.991 31 Y HN 0.150 nan 8.280 nan 0.000 0.552 32 L N -1.156 120.215 121.223 0.247 0.000 2.072 32 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 32 L C 2.633 179.709 176.870 0.345 0.000 1.079 32 L CA 1.726 56.761 54.840 0.325 0.000 0.752 32 L CB -0.837 41.452 42.059 0.384 0.000 0.906 32 L HN 0.109 nan 8.230 nan 0.000 0.436 33 S N -0.697 115.137 115.700 0.223 0.000 2.353 33 S HA -0.197 4.273 4.470 -0.000 0.000 0.222 33 S C 2.040 176.802 174.600 0.270 0.000 1.035 33 S CA 1.807 60.167 58.200 0.266 0.000 1.025 33 S CB -0.450 62.918 63.200 0.280 0.000 0.902 33 S HN 0.454 nan 8.310 nan 0.000 0.440 34 L N 0.833 122.022 121.223 -0.055 0.000 2.012 34 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 34 L C 2.849 179.860 176.870 0.234 0.000 1.073 34 L CA 1.386 56.060 54.840 -0.276 0.000 0.748 34 L CB -1.191 40.300 42.059 -0.947 0.000 0.891 34 L HN 0.507 nan 8.230 nan 0.000 0.431 35 G N -0.435 108.495 108.800 0.218 0.000 2.469 35 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.219 35 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.219 35 G C 1.339 176.224 174.900 -0.025 0.000 1.150 35 G CA 0.823 46.011 45.100 0.145 0.000 0.763 35 G HN 0.273 nan 8.290 nan 0.000 0.561 36 F N -1.210 118.880 119.950 0.232 0.000 2.615 36 F HA 0.187 4.714 4.527 -0.000 0.000 0.297 36 F C 2.131 178.039 175.800 0.180 0.000 1.124 36 F CA 0.190 58.302 58.000 0.187 0.000 1.451 36 F CB -0.131 38.955 39.000 0.144 0.000 1.103 36 F HN 0.224 nan 8.300 nan 0.000 0.569 37 Y N -0.528 119.877 120.300 0.175 0.000 2.263 37 Y HA -0.185 4.365 4.550 -0.000 0.000 0.292 37 Y C 1.509 177.348 175.900 -0.102 0.000 1.130 37 Y CA 1.532 59.644 58.100 0.019 0.000 1.179 37 Y CB -0.552 37.896 38.460 -0.020 0.000 0.998 37 Y HN -0.028 nan 8.280 nan 0.000 0.532 38 F N 0.151 120.252 119.950 0.252 0.000 2.811 38 F HA 0.067 4.594 4.527 -0.000 0.000 0.301 38 F C 1.567 177.385 175.800 0.030 0.000 1.151 38 F CA 0.894 58.972 58.000 0.130 0.000 1.412 38 F CB -0.262 38.882 39.000 0.239 0.000 1.113 38 F HN 0.172 nan 8.300 nan 0.000 0.579 39 D N -0.410 120.067 120.400 0.129 0.000 2.367 39 D HA 0.038 4.678 4.640 -0.000 0.000 0.207 39 D C 0.830 177.166 176.300 0.060 0.000 1.034 39 D CA 0.107 54.158 54.000 0.085 0.000 0.861 39 D CB 0.297 41.132 40.800 0.059 0.000 0.943 39 D HN 0.007 nan 8.370 nan 0.000 0.515 40 R N 1.128 121.625 120.500 -0.005 0.000 2.698 40 R HA 0.030 4.370 4.340 -0.000 0.000 0.266 40 R C 1.249 177.529 176.300 -0.033 0.000 1.026 40 R CA 0.657 56.730 56.100 -0.046 0.000 1.102 40 R CB 0.420 30.612 30.300 -0.180 0.000 0.978 40 R HN 0.310 nan 8.270 nan 0.000 0.436 41 D N 1.616 122.007 120.400 -0.016 0.000 2.219 41 D HA -0.171 4.469 4.640 -0.000 0.000 0.205 41 D C 0.446 176.735 176.300 -0.018 0.000 0.970 41 D CA 1.138 55.135 54.000 -0.005 0.000 0.851 41 D CB -0.115 40.687 40.800 0.003 0.000 0.943 41 D HN 0.628 nan 8.370 nan 0.000 0.488 42 D N -0.042 120.330 120.400 -0.047 0.000 2.336 42 D HA 0.042 4.681 4.640 -0.000 0.000 0.228 42 D C 1.199 177.462 176.300 -0.061 0.000 1.120 42 D CA -0.249 53.724 54.000 -0.045 0.000 0.839 42 D CB 0.709 41.483 40.800 -0.043 0.000 0.932 42 D HN 0.223 nan 8.370 nan 0.000 0.509 43 V N -0.644 119.230 119.914 -0.066 0.000 3.221 43 V HA 0.307 4.427 4.120 -0.000 0.000 0.254 43 V C 1.024 177.166 176.094 0.081 0.000 1.586 43 V CA -0.001 62.284 62.300 -0.025 0.000 1.074 43 V CB 0.036 31.720 31.823 -0.233 0.000 0.912 43 V HN 0.298 nan 8.190 nan 0.000 0.426 44 A N 1.605 124.456 122.820 0.051 0.000 1.928 44 A HA -0.214 4.106 4.320 -0.000 0.000 0.252 44 A C 0.130 177.769 177.584 0.093 0.000 1.250 44 A CA 1.170 53.249 52.037 0.069 0.000 0.764 44 A CB -1.485 17.539 19.000 0.041 0.000 1.129 44 A HN 0.548 nan 8.150 nan 0.000 0.318 45 L N 0.739 122.050 121.223 0.146 0.000 2.502 45 L HA 0.210 4.550 4.340 -0.000 0.000 0.247 45 L C 1.394 178.298 176.870 0.056 0.000 1.180 45 L CA -0.073 54.820 54.840 0.089 0.000 0.956 45 L CB 0.783 42.892 42.059 0.084 0.000 1.282 45 L HN 0.822 nan 8.230 nan 0.000 0.470 46 E N 2.156 122.378 120.200 0.037 0.000 2.055 46 E HA -0.258 4.092 4.350 -0.000 0.000 0.209 46 E C 1.905 178.511 176.600 0.011 0.000 1.036 46 E CA 2.178 58.595 56.400 0.029 0.000 0.849 46 E CB 0.095 29.799 29.700 0.007 0.000 0.767 46 E HN 0.768 nan 8.360 nan 0.000 0.461 47 G N 0.335 109.112 108.800 -0.038 0.000 2.503 47 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.221 47 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.221 47 G C 1.655 176.505 174.900 -0.084 0.000 1.131 47 G CA 1.357 46.419 45.100 -0.062 0.000 0.756 47 G HN 0.293 nan 8.290 nan 0.000 0.572 48 V N 0.592 120.395 119.914 -0.184 0.000 2.379 48 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 48 V C 2.973 178.928 176.094 -0.231 0.000 1.044 48 V CA 2.118 64.183 62.300 -0.391 0.000 1.036 48 V CB -0.449 30.947 31.823 -0.711 0.000 0.664 48 V HN 0.513 nan 8.190 nan 0.000 0.453 49 S N -0.611 115.088 115.700 -0.002 0.000 2.353 49 S HA -0.323 4.147 4.470 -0.000 0.000 0.222 49 S C 2.194 176.826 174.600 0.053 0.000 1.035 49 S CA 1.982 60.272 58.200 0.150 0.000 1.025 49 S CB -0.626 62.652 63.200 0.131 0.000 0.902 49 S HN 0.748 nan 8.310 nan 0.000 0.440 50 H N -0.461 118.574 119.070 -0.057 0.000 2.387 50 H HA -0.146 4.409 4.556 -0.000 0.000 0.299 50 H C 2.037 177.296 175.328 -0.115 0.000 1.099 50 H CA 1.960 57.963 56.048 -0.075 0.000 1.315 50 H CB -0.607 29.122 29.762 -0.055 0.000 1.380 50 H HN 0.588 nan 8.280 nan 0.000 0.513 51 F N 0.567 120.415 119.950 -0.170 0.000 2.095 51 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 51 F C 2.049 177.599 175.800 -0.418 0.000 1.104 51 F CA 1.570 59.353 58.000 -0.362 0.000 1.232 51 F CB -0.963 37.665 39.000 -0.619 0.000 0.987 51 F HN 0.059 nan 8.300 nan 0.000 0.475 52 F N 0.130 119.857 119.950 -0.373 0.000 2.325 52 F HA -0.032 4.495 4.527 -0.000 0.000 0.299 52 F C 2.416 177.987 175.800 -0.382 0.000 1.090 52 F CA 0.523 58.232 58.000 -0.484 0.000 1.392 52 F CB -0.322 38.578 39.000 -0.168 0.000 1.053 52 F HN -0.184 nan 8.300 nan 0.000 0.521 53 R N 0.515 120.935 120.500 -0.132 0.000 2.092 53 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 53 R C 1.838 178.007 176.300 -0.218 0.000 1.119 53 R CA 1.356 57.368 56.100 -0.147 0.000 0.970 53 R CB -0.477 29.698 30.300 -0.208 0.000 0.864 53 R HN 0.382 nan 8.270 nan 0.000 0.440 54 E N 0.787 120.770 120.200 -0.361 0.000 2.153 54 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 54 E C 1.998 178.418 176.600 -0.299 0.000 0.988 54 E CA 0.785 56.987 56.400 -0.330 0.000 0.811 54 E CB 0.012 29.499 29.700 -0.356 0.000 0.746 54 E HN 0.292 nan 8.360 nan 0.000 0.466 55 L N 0.226 121.186 121.223 -0.438 0.000 2.156 55 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 55 L C 2.490 179.313 176.870 -0.078 0.000 1.095 55 L CA 0.643 55.222 54.840 -0.434 0.000 0.770 55 L CB -0.370 41.078 42.059 -1.019 0.000 0.914 55 L HN 0.157 nan 8.230 nan 0.000 0.439 56 A N -0.130 122.701 122.820 0.018 0.000 1.898 56 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 56 A C 2.124 179.761 177.584 0.089 0.000 1.181 56 A CA 1.559 53.705 52.037 0.182 0.000 0.620 56 A CB -0.349 18.761 19.000 0.183 0.000 0.819 56 A HN 0.277 nan 8.150 nan 0.000 0.442 57 E N -0.070 120.133 120.200 0.005 0.000 2.204 57 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 57 E C 1.867 178.444 176.600 -0.038 0.000 0.989 57 E CA 1.238 57.624 56.400 -0.023 0.000 0.824 57 E CB -0.159 29.511 29.700 -0.050 0.000 0.756 57 E HN 0.733 nan 8.360 nan 0.000 0.477 58 E N -0.515 119.667 120.200 -0.030 0.000 2.107 58 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 58 E C 1.576 178.212 176.600 0.059 0.000 0.982 58 E CA 0.715 57.108 56.400 -0.012 0.000 0.809 58 E CB 0.196 29.876 29.700 -0.033 0.000 0.756 58 E HN -0.020 nan 8.360 nan 0.000 0.459 59 K N 0.426 120.895 120.400 0.115 0.000 2.155 59 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 59 K C 1.976 178.589 176.600 0.023 0.000 1.052 59 K CA 0.642 57.064 56.287 0.225 0.000 0.948 59 K CB -0.229 32.404 32.500 0.221 0.000 0.728 59 K HN 0.056 nan 8.250 nan 0.000 0.448 60 R N 1.523 121.905 120.500 -0.198 0.000 2.070 60 R HA -0.115 4.225 4.340 -0.000 0.000 0.233 60 R C 1.856 177.746 176.300 -0.682 0.000 1.137 60 R CA 1.614 57.290 56.100 -0.707 0.000 0.945 60 R CB -0.009 30.142 30.300 -0.248 0.000 0.845 60 R HN 0.227 nan 8.270 nan 0.000 0.430 61 E N -0.990 119.052 120.200 -0.264 0.000 2.209 61 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 61 E C 1.710 178.248 176.600 -0.104 0.000 0.993 61 E CA 0.904 57.211 56.400 -0.156 0.000 0.819 61 E CB -0.092 29.553 29.700 -0.092 0.000 0.745 61 E HN 0.568 nan 8.360 nan 0.000 0.477 62 G N 1.226 110.010 108.800 -0.028 0.000 2.505 62 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.214 62 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.214 62 G C 1.431 176.389 174.900 0.097 0.000 1.237 62 G CA 1.083 46.275 45.100 0.152 0.000 0.802 62 G HN 0.421 nan 8.290 nan 0.000 0.549 63 Y N 0.666 121.032 120.300 0.111 0.000 2.315 63 Y HA 0.091 4.641 4.550 -0.000 0.000 0.288 63 Y C 2.268 178.238 175.900 0.117 0.000 1.154 63 Y CA 1.277 59.421 58.100 0.073 0.000 1.229 63 Y CB -0.801 37.753 38.460 0.156 0.000 0.980 63 Y HN 0.346 nan 8.280 nan 0.000 0.540 64 E N 0.423 120.729 120.200 0.178 0.000 2.153 64 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 64 E C 2.284 178.977 176.600 0.155 0.000 0.988 64 E CA 0.955 57.470 56.400 0.192 0.000 0.811 64 E CB -0.138 29.585 29.700 0.039 0.000 0.746 64 E HN 0.506 nan 8.360 nan 0.000 0.466 65 R N 0.313 120.908 120.500 0.158 0.000 2.119 65 R HA -0.027 4.313 4.340 -0.000 0.000 0.222 65 R C 2.185 178.683 176.300 0.330 0.000 1.088 65 R CA 0.514 56.745 56.100 0.218 0.000 0.984 65 R CB 0.067 30.485 30.300 0.196 0.000 0.884 65 R HN 0.171 nan 8.270 nan 0.000 0.447 66 L N 0.435 121.852 121.223 0.324 0.000 2.044 66 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 66 L C 2.306 179.214 176.870 0.063 0.000 1.075 66 L CA 1.099 56.059 54.840 0.200 0.000 0.747 66 L CB -0.343 41.766 42.059 0.083 0.000 0.903 66 L HN 0.255 nan 8.230 nan 0.000 0.435 67 L N -0.147 121.139 121.223 0.105 0.000 2.046 67 L HA -0.256 4.083 4.340 -0.000 0.000 0.208 67 L C 2.713 179.593 176.870 0.016 0.000 1.077 67 L CA 1.352 56.230 54.840 0.063 0.000 0.747 67 L CB -0.541 41.610 42.059 0.153 0.000 0.896 67 L HN 0.267 nan 8.230 nan 0.000 0.432 68 K N -0.066 120.355 120.400 0.036 0.000 2.063 68 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 68 K C 2.267 178.818 176.600 -0.083 0.000 1.048 68 K CA 1.443 57.727 56.287 -0.005 0.000 0.928 68 K CB -0.055 32.456 32.500 0.020 0.000 0.713 68 K HN 0.179 nan 8.250 nan 0.000 0.442 69 M N 1.089 120.602 119.600 -0.145 0.000 2.099 69 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 69 M C 2.155 178.287 176.300 -0.280 0.000 1.067 69 M CA 1.775 56.883 55.300 -0.319 0.000 1.124 69 M CB -0.457 31.683 32.600 -0.767 0.000 1.353 69 M HN 0.173 nan 8.290 nan 0.000 0.410 70 Q N 0.953 120.634 119.800 -0.198 0.000 2.112 70 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 70 Q C 1.526 177.393 176.000 -0.222 0.000 0.987 70 Q CA 2.305 58.000 55.803 -0.180 0.000 0.858 70 Q CB -0.275 28.410 28.738 -0.089 0.000 0.905 70 Q HN 0.521 nan 8.270 nan 0.000 0.420 71 N N -0.262 118.342 118.700 -0.160 0.000 2.135 71 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 71 N C 1.559 176.959 175.510 -0.182 0.000 1.027 71 N CA 1.352 54.318 53.050 -0.140 0.000 0.849 71 N CB -0.215 38.224 38.487 -0.081 0.000 1.002 71 N HN 0.433 nan 8.380 nan 0.000 0.425 72 Q N 0.062 119.745 119.800 -0.194 0.000 2.291 72 Q HA -0.023 4.317 4.340 -0.000 0.000 0.206 72 Q C 1.258 177.077 176.000 -0.301 0.000 0.976 72 Q CA 0.816 56.494 55.803 -0.208 0.000 0.875 72 Q CB 0.135 28.769 28.738 -0.174 0.000 0.927 72 Q HN 0.223 nan 8.270 nan 0.000 0.450 73 R N -1.117 119.122 120.500 -0.435 0.000 2.254 73 R HA 0.077 4.417 4.340 -0.000 0.000 0.195 73 R C 1.286 177.278 176.300 -0.513 0.000 0.957 73 R CA 0.850 56.578 56.100 -0.619 0.000 1.024 73 R CB 0.450 30.027 30.300 -1.205 0.000 0.952 73 R HN 0.400 nan 8.270 nan 0.000 0.484 74 G N 0.031 108.608 108.800 -0.373 0.000 2.144 74 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 74 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 74 G C 0.459 175.261 174.900 -0.164 0.000 0.988 74 G CA -0.018 44.950 45.100 -0.219 0.000 0.659 74 G HN 0.598 nan 8.290 nan 0.000 0.522 75 G N -0.824 107.845 108.800 -0.219 0.000 2.557 75 G HA2 0.631 4.591 3.960 -0.000 0.000 0.292 75 G HA3 0.631 4.591 3.960 -0.000 0.000 0.292 75 G C -0.226 174.648 174.900 -0.045 0.000 1.237 75 G CA -0.687 44.405 45.100 -0.014 0.000 0.978 75 G HN 0.316 nan 8.290 nan 0.000 0.498 76 R N -0.389 120.097 120.500 -0.023 0.000 2.480 76 R HA 0.528 4.868 4.340 -0.000 0.000 0.306 76 R C -0.088 176.142 176.300 -0.116 0.000 0.958 76 R CA -0.864 55.198 56.100 -0.062 0.000 0.861 76 R CB 1.398 31.671 30.300 -0.046 0.000 1.171 76 R HN 0.649 nan 8.270 nan 0.000 0.445 77 A N 4.462 127.179 122.820 -0.172 0.000 2.524 77 A HA 0.297 4.617 4.320 -0.000 0.000 0.250 77 A C -0.062 177.267 177.584 -0.426 0.000 1.078 77 A CA 0.170 51.987 52.037 -0.366 0.000 0.761 77 A CB 0.039 18.782 19.000 -0.430 0.000 1.012 77 A HN 0.609 nan 8.150 nan 0.000 0.500 78 L N 3.709 124.640 121.223 -0.486 0.000 2.388 78 L HA 0.385 4.725 4.340 -0.000 0.000 0.267 78 L C -1.066 175.582 176.870 -0.371 0.000 0.995 78 L CA -0.371 54.278 54.840 -0.319 0.000 0.864 78 L CB 0.935 42.902 42.059 -0.152 0.000 1.216 78 L HN 0.674 nan 8.230 nan 0.000 0.430 79 F N 1.557 121.489 119.950 -0.030 0.000 2.380 79 F HA 0.448 4.975 4.527 -0.000 0.000 0.325 79 F C 0.584 176.363 175.800 -0.035 0.000 1.136 79 F CA -0.102 57.872 58.000 -0.043 0.000 1.171 79 F CB 0.871 39.836 39.000 -0.058 0.000 1.230 79 F HN 0.417 nan 8.300 nan 0.000 0.554 80 Q N -0.473 119.436 119.800 0.181 0.000 2.605 80 Q HA 0.328 4.668 4.340 -0.000 0.000 0.296 80 Q C -1.640 174.399 176.000 0.064 0.000 1.056 80 Q CA -1.098 54.758 55.803 0.088 0.000 0.778 80 Q CB 1.476 30.246 28.738 0.053 0.000 1.497 80 Q HN 0.385 nan 8.270 nan 0.000 0.443 81 D N 0.865 121.287 120.400 0.037 0.000 2.455 81 D HA 0.116 4.756 4.640 -0.000 0.000 0.241 81 D C -0.484 175.830 176.300 0.023 0.000 1.138 81 D CA 0.493 54.505 54.000 0.019 0.000 0.877 81 D CB 0.471 41.283 40.800 0.021 0.000 1.187 81 D HN 0.304 nan 8.370 nan 0.000 0.451 82 I N 2.651 123.221 120.570 0.000 0.000 2.301 82 I HA 0.071 4.241 4.170 -0.000 0.000 0.292 82 I C 0.999 177.177 176.117 0.101 0.000 1.046 82 I CA -0.466 60.846 61.300 0.020 0.000 1.282 82 I CB 0.514 38.463 38.000 -0.085 0.000 1.409 82 I HN -0.037 nan 8.210 nan 0.000 0.484 83 K N 6.540 127.015 120.400 0.124 0.000 2.382 83 K HA 0.104 4.424 4.320 -0.000 0.000 0.275 83 K C 0.176 176.914 176.600 0.230 0.000 1.009 83 K CA -0.384 55.985 56.287 0.137 0.000 0.970 83 K CB 0.717 33.265 32.500 0.080 0.000 0.934 83 K HN 0.514 nan 8.250 nan 0.000 0.479 84 K N 2.440 122.939 120.400 0.165 0.000 2.276 84 K HA 0.190 4.510 4.320 -0.000 0.000 0.259 84 K C -2.443 174.105 176.600 -0.088 0.000 1.001 84 K CA -1.385 54.915 56.287 0.022 0.000 0.927 84 K CB -0.106 32.383 32.500 -0.018 0.000 0.969 84 K HN 0.161 nan 8.250 nan 0.000 0.490 85 P HA -0.062 nan 4.420 nan 0.000 0.268 85 P C -0.038 177.217 177.300 -0.075 0.000 1.208 85 P CA 0.024 63.077 63.100 -0.080 0.000 0.777 85 P CB 0.659 32.349 31.700 -0.017 0.000 0.875 86 A N 1.560 124.370 122.820 -0.017 0.000 2.125 86 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 86 A C 0.642 178.031 177.584 -0.326 0.000 1.156 86 A CA 1.451 53.422 52.037 -0.111 0.000 0.671 86 A CB -0.362 18.623 19.000 -0.025 0.000 0.794 86 A HN 0.510 nan 8.150 nan 0.000 0.459 87 E N -1.314 118.507 120.200 -0.632 0.000 2.383 87 E HA 0.251 4.601 4.350 -0.000 0.000 0.275 87 E C -0.870 175.230 176.600 -0.833 0.000 0.918 87 E CA -0.606 55.243 56.400 -0.920 0.000 0.764 87 E CB 1.219 29.965 29.700 -1.589 0.000 1.252 87 E HN 0.135 nan 8.360 nan 0.000 0.449 88 D N 0.715 120.770 120.400 -0.575 0.000 2.262 88 D HA 0.022 4.662 4.640 -0.000 0.000 0.212 88 D C -0.293 175.790 176.300 -0.361 0.000 0.964 88 D CA 0.961 54.754 54.000 -0.346 0.000 0.875 88 D CB 0.889 41.573 40.800 -0.193 0.000 0.996 88 D HN 0.356 nan 8.370 nan 0.000 0.497 89 E N -0.582 119.314 120.200 -0.507 0.000 2.238 89 E HA 0.231 4.581 4.350 -0.000 0.000 0.267 89 E C -0.461 175.619 176.600 -0.866 0.000 0.887 89 E CA -0.570 55.586 56.400 -0.406 0.000 0.769 89 E CB 1.701 31.363 29.700 -0.065 0.000 1.187 89 E HN 0.068 nan 8.360 nan 0.000 0.416 90 W N 1.743 122.331 121.300 -1.186 0.000 3.123 90 W HA 0.288 4.948 4.660 -0.000 0.000 0.383 90 W C 1.109 177.352 176.519 -0.460 0.000 1.102 90 W CA 0.291 57.141 57.345 -0.825 0.000 1.865 90 W CB 0.729 29.668 29.460 -0.870 0.000 1.111 90 W HN 0.983 nan 8.180 nan 0.000 0.621 91 G N 1.595 110.321 108.800 -0.123 0.000 2.552 91 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.265 91 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.265 91 G C 0.083 175.141 174.900 0.263 0.000 1.234 91 G CA -0.196 44.971 45.100 0.111 0.000 0.944 91 G HN 0.137 nan 8.290 nan 0.000 0.568 92 K N -0.111 120.444 120.400 0.257 0.000 2.090 92 K HA 0.558 4.878 4.320 -0.000 0.000 0.249 92 K C 1.876 178.701 176.600 0.374 0.000 0.995 92 K CA 0.012 56.492 56.287 0.323 0.000 0.914 92 K CB 0.749 33.370 32.500 0.201 0.000 1.057 92 K HN 0.522 nan 8.250 nan 0.000 0.462 93 T N 1.674 116.450 114.554 0.370 0.000 2.624 93 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 93 T C -1.122 173.685 174.700 0.179 0.000 1.050 93 T CA 1.738 63.976 62.100 0.229 0.000 1.163 93 T CB -1.008 67.876 68.868 0.026 0.000 0.861 93 T HN 0.514 nan 8.240 nan 0.000 0.443 94 P HA -0.029 nan 4.420 nan 0.000 0.218 94 P C 1.182 178.571 177.300 0.148 0.000 1.149 94 P CA 0.995 64.167 63.100 0.119 0.000 0.817 94 P CB -0.083 31.673 31.700 0.092 0.000 0.785 95 D N -0.447 120.056 120.400 0.172 0.000 2.084 95 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 95 D C 2.010 178.435 176.300 0.208 0.000 0.990 95 D CA 1.611 55.716 54.000 0.173 0.000 0.826 95 D CB -0.696 40.206 40.800 0.170 0.000 0.971 95 D HN 0.045 nan 8.370 nan 0.000 0.453 96 A N 1.319 124.304 122.820 0.275 0.000 1.851 96 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 96 A C 2.210 179.931 177.584 0.227 0.000 1.195 96 A CA 2.100 54.292 52.037 0.258 0.000 0.622 96 A CB -0.727 18.590 19.000 0.529 0.000 0.831 96 A HN 0.147 nan 8.150 nan 0.000 0.444 97 M N -0.248 119.518 119.600 0.276 0.000 2.267 97 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 97 M C 1.715 178.114 176.300 0.164 0.000 1.063 97 M CA 1.708 57.145 55.300 0.228 0.000 1.090 97 M CB -0.417 32.243 32.600 0.100 0.000 1.392 97 M HN 0.435 nan 8.290 nan 0.000 0.422 98 K N -1.132 119.353 120.400 0.142 0.000 2.076 98 K HA 0.068 4.388 4.320 -0.000 0.000 0.204 98 K C 2.007 178.671 176.600 0.108 0.000 1.051 98 K CA 1.127 57.483 56.287 0.116 0.000 0.949 98 K CB -0.325 32.241 32.500 0.109 0.000 0.726 98 K HN 0.380 nan 8.250 nan 0.000 0.443 99 A N 1.642 124.529 122.820 0.111 0.000 1.902 99 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 99 A C 2.369 179.975 177.584 0.037 0.000 1.181 99 A CA 1.891 53.981 52.037 0.088 0.000 0.623 99 A CB -0.727 18.349 19.000 0.128 0.000 0.818 99 A HN 0.326 nan 8.150 nan 0.000 0.443 100 A N -0.646 122.210 122.820 0.060 0.000 1.877 100 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 100 A C 2.270 179.956 177.584 0.171 0.000 1.186 100 A CA 2.139 54.279 52.037 0.172 0.000 0.620 100 A CB -0.522 18.690 19.000 0.353 0.000 0.822 100 A HN 0.646 nan 8.150 nan 0.000 0.443 101 M N -0.240 119.445 119.600 0.142 0.000 2.175 101 M HA -0.023 4.457 4.480 -0.000 0.000 0.264 101 M C 2.075 178.423 176.300 0.080 0.000 1.063 101 M CA 1.704 57.071 55.300 0.113 0.000 1.119 101 M CB -0.203 32.456 32.600 0.099 0.000 1.377 101 M HN 0.364 nan 8.290 nan 0.000 0.415 102 A N 0.030 122.891 122.820 0.068 0.000 1.969 102 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 102 A C 2.003 179.605 177.584 0.031 0.000 1.169 102 A CA 1.414 53.480 52.037 0.049 0.000 0.635 102 A CB -0.914 18.116 19.000 0.051 0.000 0.810 102 A HN 0.572 nan 8.150 nan 0.000 0.445 103 L N 0.009 121.244 121.223 0.019 0.000 2.005 103 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 103 L C 2.118 178.979 176.870 -0.015 0.000 1.072 103 L CA 2.198 57.021 54.840 -0.029 0.000 0.744 103 L CB -0.637 41.358 42.059 -0.108 0.000 0.895 103 L HN 0.356 nan 8.230 nan 0.000 0.433 104 E N -0.096 120.128 120.200 0.040 0.000 2.204 104 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 104 E C 2.144 178.768 176.600 0.039 0.000 0.989 104 E CA 0.906 57.334 56.400 0.047 0.000 0.824 104 E CB -0.136 29.621 29.700 0.095 0.000 0.756 104 E HN 0.570 nan 8.360 nan 0.000 0.477 105 K N 0.778 121.202 120.400 0.040 0.000 2.103 105 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 105 K C 2.212 178.830 176.600 0.030 0.000 1.052 105 K CA 0.721 57.031 56.287 0.038 0.000 0.945 105 K CB 0.031 32.554 32.500 0.037 0.000 0.722 105 K HN -0.065 nan 8.250 nan 0.000 0.443 106 K N 1.245 121.656 120.400 0.019 0.000 2.025 106 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 106 K C 2.073 178.683 176.600 0.017 0.000 1.049 106 K CA 0.980 57.276 56.287 0.014 0.000 0.933 106 K CB -0.000 32.501 32.500 0.003 0.000 0.714 106 K HN 0.056 nan 8.250 nan 0.000 0.438 107 L N 0.827 122.048 121.223 -0.003 0.000 1.994 107 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 107 L C 2.382 179.293 176.870 0.069 0.000 1.071 107 L CA 1.655 56.496 54.840 0.003 0.000 0.745 107 L CB -0.736 41.256 42.059 -0.111 0.000 0.892 107 L HN 0.338 nan 8.230 nan 0.000 0.431 108 N N -0.170 118.569 118.700 0.066 0.000 2.149 108 N HA -0.278 4.462 4.740 -0.000 0.000 0.188 108 N C 1.868 177.417 175.510 0.065 0.000 1.019 108 N CA 1.348 54.446 53.050 0.080 0.000 0.857 108 N CB 0.007 38.533 38.487 0.066 0.000 0.997 108 N HN 0.175 nan 8.380 nan 0.000 0.426 109 Q N -0.025 119.805 119.800 0.050 0.000 2.119 109 Q HA 0.137 4.477 4.340 -0.000 0.000 0.201 109 Q C 1.868 177.898 176.000 0.050 0.000 0.972 109 Q CA 1.722 57.551 55.803 0.043 0.000 0.847 109 Q CB -0.625 28.133 28.738 0.034 0.000 0.903 109 Q HN 0.438 nan 8.270 nan 0.000 0.433 110 A N 0.098 122.953 122.820 0.058 0.000 1.933 110 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 110 A C 2.092 179.718 177.584 0.069 0.000 1.175 110 A CA 1.287 53.361 52.037 0.063 0.000 0.628 110 A CB -0.704 18.341 19.000 0.076 0.000 0.814 110 A HN 0.449 nan 8.150 nan 0.000 0.444 111 L N -0.769 120.504 121.223 0.085 0.000 2.093 111 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 111 L C 2.519 179.445 176.870 0.093 0.000 1.085 111 L CA 0.921 55.808 54.840 0.079 0.000 0.755 111 L CB -0.441 41.682 42.059 0.106 0.000 0.904 111 L HN 0.381 nan 8.230 nan 0.000 0.435 112 L N -0.746 120.524 121.223 0.077 0.000 2.056 112 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 112 L C 2.214 179.140 176.870 0.093 0.000 1.078 112 L CA 0.934 55.816 54.840 0.070 0.000 0.749 112 L CB -0.568 41.509 42.059 0.030 0.000 0.901 112 L HN 0.259 nan 8.230 nan 0.000 0.433 113 D N 0.096 120.538 120.400 0.069 0.000 2.144 113 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 113 D C 2.083 178.420 176.300 0.062 0.000 0.984 113 D CA 1.146 55.181 54.000 0.058 0.000 0.834 113 D CB -0.024 40.801 40.800 0.041 0.000 0.955 113 D HN 0.151 nan 8.370 nan 0.000 0.465 114 L N 0.575 121.838 121.223 0.066 0.000 2.093 114 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 114 L C 2.189 179.098 176.870 0.064 0.000 1.085 114 L CA 1.646 56.515 54.840 0.048 0.000 0.755 114 L CB -0.641 41.439 42.059 0.036 0.000 0.904 114 L HN 0.118 nan 8.230 nan 0.000 0.435 115 H N -0.284 118.800 119.070 0.024 0.000 2.421 115 H HA -0.068 4.488 4.556 -0.000 0.000 0.298 115 H C 1.878 177.219 175.328 0.023 0.000 1.087 115 H CA 1.355 57.422 56.048 0.031 0.000 1.330 115 H CB 0.240 30.021 29.762 0.032 0.000 1.388 115 H HN 0.460 nan 8.280 nan 0.000 0.526 116 A N 1.206 124.132 122.820 0.177 0.000 1.877 116 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 116 A C 2.558 180.161 177.584 0.032 0.000 1.186 116 A CA 1.360 53.469 52.037 0.119 0.000 0.620 116 A CB -0.895 18.157 19.000 0.086 0.000 0.822 116 A HN 0.403 nan 8.150 nan 0.000 0.443 117 L N 0.257 121.485 121.223 0.009 0.000 2.017 117 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 117 L C 2.438 179.277 176.870 -0.052 0.000 1.073 117 L CA 2.359 57.186 54.840 -0.022 0.000 0.745 117 L CB -1.183 40.858 42.059 -0.029 0.000 0.894 117 L HN 0.324 nan 8.230 nan 0.000 0.432 118 G N -1.747 107.007 108.800 -0.077 0.000 2.440 118 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 118 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 118 G C 1.638 176.473 174.900 -0.109 0.000 1.154 118 G CA 0.987 46.022 45.100 -0.108 0.000 0.767 118 G HN 0.474 nan 8.290 nan 0.000 0.552 119 S N 0.753 116.378 115.700 -0.125 0.000 2.383 119 S HA 0.059 4.529 4.470 -0.000 0.000 0.227 119 S C 2.742 177.327 174.600 -0.026 0.000 1.026 119 S CA 1.074 59.233 58.200 -0.067 0.000 0.981 119 S CB -0.287 62.907 63.200 -0.010 0.000 0.818 119 S HN 0.578 nan 8.310 nan 0.000 0.472 120 A N 1.352 124.160 122.820 -0.020 0.000 2.015 120 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 120 A C 1.824 179.395 177.584 -0.021 0.000 1.163 120 A CA 0.901 52.930 52.037 -0.013 0.000 0.646 120 A CB -0.139 18.856 19.000 -0.010 0.000 0.806 120 A HN 0.268 nan 8.150 nan 0.000 0.448 121 R N 0.109 120.589 120.500 -0.034 0.000 2.466 121 R HA 0.074 4.414 4.340 -0.000 0.000 0.279 121 R C 0.363 176.648 176.300 -0.026 0.000 0.976 121 R CA 0.834 56.911 56.100 -0.037 0.000 1.081 121 R CB -0.799 29.464 30.300 -0.062 0.000 1.215 121 R HN 0.715 nan 8.270 nan 0.000 0.546 122 T N -1.003 113.539 114.554 -0.020 0.000 3.795 122 T HA -0.215 4.135 4.350 -0.000 0.000 0.370 122 T C -0.272 174.430 174.700 0.003 0.000 0.761 122 T CA 0.892 62.988 62.100 -0.007 0.000 1.923 122 T CB -1.598 67.271 68.868 0.001 0.000 1.795 122 T HN 0.172 nan 8.240 nan 0.000 0.762 123 D N 1.847 122.245 120.400 -0.004 0.000 2.505 123 D HA 0.313 4.953 4.640 -0.000 0.000 0.242 123 D C -0.473 175.852 176.300 0.041 0.000 1.136 123 D CA -2.444 51.577 54.000 0.034 0.000 0.954 123 D CB 1.345 42.166 40.800 0.034 0.000 1.002 123 D HN 0.262 nan 8.370 nan 0.000 0.512 124 P HA -0.183 nan 4.420 nan 0.000 0.220 124 P C 1.345 178.696 177.300 0.086 0.000 1.148 124 P CA 0.840 63.972 63.100 0.054 0.000 0.803 124 P CB 0.203 31.938 31.700 0.058 0.000 0.782 125 H N 0.282 119.391 119.070 0.067 0.000 2.389 125 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 125 H C 1.904 177.324 175.328 0.154 0.000 1.081 125 H CA 0.919 57.026 56.048 0.098 0.000 1.345 125 H CB -0.414 29.391 29.762 0.072 0.000 1.393 125 H HN -0.045 nan 8.280 nan 0.000 0.520 126 L N 0.842 122.178 121.223 0.188 0.000 1.994 126 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 126 L C 2.846 179.803 176.870 0.144 0.000 1.071 126 L CA 1.757 56.715 54.840 0.198 0.000 0.745 126 L CB -1.289 40.860 42.059 0.149 0.000 0.892 126 L HN 0.318 nan 8.230 nan 0.000 0.431 127 C N 0.045 119.347 119.300 0.004 0.000 2.393 127 C HA -0.201 4.259 4.460 -0.000 0.000 0.276 127 C C 2.563 177.604 174.990 0.086 0.000 1.215 127 C CA 1.235 60.212 59.018 -0.067 0.000 1.743 127 C CB -1.215 26.394 27.740 -0.219 0.000 2.044 127 C HN 0.758 nan 8.230 nan 0.000 0.464 128 D N -0.396 120.033 120.400 0.048 0.000 2.218 128 D HA -0.169 4.471 4.640 -0.000 0.000 0.204 128 D C 1.815 178.131 176.300 0.026 0.000 0.976 128 D CA 1.014 55.029 54.000 0.026 0.000 0.853 128 D CB -0.432 40.364 40.800 -0.007 0.000 0.939 128 D HN 0.569 nan 8.370 nan 0.000 0.481 129 F N 0.528 120.433 119.950 -0.076 0.000 2.113 129 F HA -0.014 4.513 4.527 -0.000 0.000 0.297 129 F C 1.975 177.901 175.800 0.211 0.000 1.103 129 F CA 1.074 59.095 58.000 0.034 0.000 1.248 129 F CB -0.116 38.877 39.000 -0.012 0.000 0.999 129 F HN -0.061 nan 8.300 nan 0.000 0.475 130 L N 0.152 121.384 121.223 0.015 0.000 2.093 130 L HA -0.174 4.165 4.340 -0.000 0.000 0.208 130 L C 2.310 179.223 176.870 0.073 0.000 1.085 130 L CA 1.554 56.423 54.840 0.049 0.000 0.755 130 L CB -0.732 41.425 42.059 0.164 0.000 0.904 130 L HN 0.247 nan 8.230 nan 0.000 0.435 131 E N -0.456 119.774 120.200 0.050 0.000 2.046 131 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 131 E C 2.105 178.646 176.600 -0.099 0.000 0.982 131 E CA 1.678 58.081 56.400 0.005 0.000 0.800 131 E CB -0.064 29.648 29.700 0.020 0.000 0.756 131 E HN 0.390 nan 8.360 nan 0.000 0.449 132 T N 0.176 114.609 114.554 -0.203 0.000 2.788 132 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 132 T C 1.226 175.564 174.700 -0.604 0.000 1.044 132 T CA 1.133 62.983 62.100 -0.418 0.000 1.139 132 T CB -0.091 68.442 68.868 -0.559 0.000 0.867 132 T HN 0.255 nan 8.240 nan 0.000 0.454 133 H N -1.832 117.059 119.070 -0.298 0.000 2.986 133 H HA 0.343 4.899 4.556 -0.000 0.000 0.267 133 H C 0.796 175.658 175.328 -0.777 0.000 1.072 133 H CA 0.006 55.735 56.048 -0.531 0.000 1.202 133 H CB 0.543 29.883 29.762 -0.703 0.000 1.535 133 H HN 0.370 nan 8.280 nan 0.000 0.522 134 F N -0.272 119.609 119.950 -0.115 0.000 2.495 134 F HA 0.144 4.671 4.527 -0.000 0.000 0.272 134 F C 2.221 178.023 175.800 0.003 0.000 0.919 134 F CA -0.042 57.938 58.000 -0.033 0.000 1.178 134 F CB -0.107 38.866 39.000 -0.046 0.000 1.030 134 F HN -0.129 nan 8.300 nan 0.000 0.777 135 L N 0.362 121.679 121.223 0.156 0.000 2.012 135 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 135 L C 1.957 178.853 176.870 0.043 0.000 1.073 135 L CA 2.174 57.066 54.840 0.087 0.000 0.748 135 L CB -0.621 41.461 42.059 0.038 0.000 0.891 135 L HN 0.182 nan 8.230 nan 0.000 0.431 136 D N -0.407 119.997 120.400 0.006 0.000 2.178 136 D HA -0.176 4.464 4.640 -0.000 0.000 0.202 136 D C 2.113 178.416 176.300 0.004 0.000 0.974 136 D CA 0.757 54.754 54.000 -0.006 0.000 0.841 136 D CB 0.195 40.977 40.800 -0.030 0.000 0.953 136 D HN 0.137 nan 8.370 nan 0.000 0.478 137 E N 0.423 120.625 120.200 0.003 0.000 2.077 137 E HA -0.146 4.203 4.350 -0.000 0.000 0.193 137 E C 2.014 178.643 176.600 0.048 0.000 0.989 137 E CA 0.721 57.127 56.400 0.010 0.000 0.800 137 E CB -0.114 29.575 29.700 -0.019 0.000 0.746 137 E HN 0.455 nan 8.360 nan 0.000 0.452 138 E N 0.489 120.737 120.200 0.080 0.000 2.047 138 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 138 E C 2.372 179.011 176.600 0.065 0.000 0.987 138 E CA 0.439 56.893 56.400 0.090 0.000 0.799 138 E CB -0.346 29.423 29.700 0.114 0.000 0.752 138 E HN 0.057 nan 8.360 nan 0.000 0.449 139 V N 1.654 121.597 119.914 0.049 0.000 2.255 139 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 139 V C 2.301 178.417 176.094 0.036 0.000 1.051 139 V CA 2.075 64.397 62.300 0.036 0.000 1.018 139 V CB -0.356 31.480 31.823 0.022 0.000 0.641 139 V HN 0.234 nan 8.190 nan 0.000 0.445 140 K N -0.638 119.780 120.400 0.031 0.000 2.097 140 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 140 K C 2.020 178.649 176.600 0.049 0.000 1.049 140 K CA 1.480 57.785 56.287 0.031 0.000 0.933 140 K CB -0.330 32.182 32.500 0.021 0.000 0.717 140 K HN 0.293 nan 8.250 nan 0.000 0.442 141 L N 1.080 122.337 121.223 0.057 0.000 2.072 141 L HA -0.067 4.272 4.340 -0.000 0.000 0.205 141 L C 1.869 178.794 176.870 0.091 0.000 1.079 141 L CA 1.372 56.258 54.840 0.077 0.000 0.752 141 L CB -0.084 42.017 42.059 0.070 0.000 0.906 141 L HN 0.131 nan 8.230 nan 0.000 0.436 142 I N -0.414 120.203 120.570 0.078 0.000 2.226 142 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 142 I C 2.472 178.631 176.117 0.070 0.000 1.100 142 I CA 1.385 62.731 61.300 0.077 0.000 1.374 142 I CB -0.319 37.718 38.000 0.062 0.000 1.057 142 I HN 0.250 nan 8.210 nan 0.000 0.413 143 K N 1.773 122.207 120.400 0.056 0.000 2.057 143 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 143 K C 2.060 178.695 176.600 0.059 0.000 1.049 143 K CA 1.687 58.001 56.287 0.044 0.000 0.931 143 K CB -0.242 32.276 32.500 0.029 0.000 0.714 143 K HN 0.101 nan 8.250 nan 0.000 0.440 144 K N -0.185 120.266 120.400 0.086 0.000 2.057 144 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 144 K C 2.049 178.785 176.600 0.227 0.000 1.049 144 K CA 1.670 58.039 56.287 0.138 0.000 0.931 144 K CB -0.085 32.510 32.500 0.159 0.000 0.714 144 K HN 0.195 nan 8.250 nan 0.000 0.440 145 M N -0.255 119.439 119.600 0.157 0.000 2.132 145 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 145 M C 2.280 178.647 176.300 0.111 0.000 1.065 145 M CA 1.638 57.010 55.300 0.120 0.000 1.122 145 M CB -0.432 32.237 32.600 0.115 0.000 1.365 145 M HN 0.371 nan 8.290 nan 0.000 0.411 146 G N 0.492 109.342 108.800 0.083 0.000 2.446 146 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 146 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 146 G C 0.894 175.815 174.900 0.034 0.000 1.168 146 G CA 1.395 46.526 45.100 0.052 0.000 0.771 146 G HN 0.341 nan 8.290 nan 0.000 0.551 147 D N -0.071 120.340 120.400 0.019 0.000 2.106 147 D HA -0.098 4.542 4.640 -0.000 0.000 0.191 147 D C 2.260 178.515 176.300 -0.076 0.000 0.997 147 D CA 0.975 54.945 54.000 -0.050 0.000 0.834 147 D CB -0.444 40.295 40.800 -0.101 0.000 0.956 147 D HN 0.400 nan 8.370 nan 0.000 0.448 148 H N -0.007 119.007 119.070 -0.093 0.000 2.319 148 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 148 H C 2.449 177.729 175.328 -0.080 0.000 1.092 148 H CA 0.775 56.744 56.048 -0.133 0.000 1.302 148 H CB -0.370 29.247 29.762 -0.241 0.000 1.373 148 H HN 0.170 nan 8.280 nan 0.000 0.497 149 L N 0.173 121.449 121.223 0.088 0.000 2.079 149 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 149 L C 2.635 179.547 176.870 0.069 0.000 1.081 149 L CA 1.322 56.206 54.840 0.073 0.000 0.752 149 L CB -0.425 41.678 42.059 0.072 0.000 0.896 149 L HN 0.268 nan 8.230 nan 0.000 0.433 150 T N -0.709 113.862 114.554 0.029 0.000 2.737 150 T HA -0.153 4.196 4.350 -0.000 0.000 0.265 150 T C 1.658 176.371 174.700 0.022 0.000 1.038 150 T CA 1.355 63.459 62.100 0.007 0.000 1.144 150 T CB -0.202 68.649 68.868 -0.028 0.000 0.866 150 T HN 0.399 nan 8.240 nan 0.000 0.434 151 N N 0.827 119.519 118.700 -0.013 0.000 2.244 151 N HA 0.032 4.772 4.740 -0.000 0.000 0.183 151 N C 1.879 177.395 175.510 0.009 0.000 1.016 151 N CA 0.762 53.797 53.050 -0.024 0.000 0.866 151 N CB -0.147 38.288 38.487 -0.086 0.000 0.980 151 N HN 0.330 nan 8.380 nan 0.000 0.430 152 L N 0.368 121.609 121.223 0.029 0.000 2.056 152 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 152 L C 2.583 179.488 176.870 0.059 0.000 1.078 152 L CA 0.918 55.778 54.840 0.033 0.000 0.749 152 L CB -0.587 41.493 42.059 0.035 0.000 0.901 152 L HN 0.314 nan 8.230 nan 0.000 0.433 153 H N 0.974 120.046 119.070 0.002 0.000 2.387 153 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 153 H C 2.306 177.635 175.328 0.001 0.000 1.090 153 H CA 1.699 57.751 56.048 0.007 0.000 1.332 153 H CB 0.153 29.920 29.762 0.009 0.000 1.386 153 H HN 0.243 nan 8.280 nan 0.000 0.516 154 R N 0.727 121.332 120.500 0.174 0.000 2.189 154 R HA -0.027 4.313 4.340 -0.000 0.000 0.223 154 R C 1.673 177.996 176.300 0.037 0.000 1.092 154 R CA 0.628 56.791 56.100 0.104 0.000 0.989 154 R CB -0.211 30.124 30.300 0.057 0.000 0.876 154 R HN 0.302 nan 8.270 nan 0.000 0.457 155 L N 0.618 121.849 121.223 0.013 0.000 2.693 155 L HA 0.112 4.452 4.340 -0.000 0.000 0.242 155 L C 1.784 178.643 176.870 -0.019 0.000 1.157 155 L CA 0.229 55.065 54.840 -0.007 0.000 0.929 155 L CB -0.107 41.946 42.059 -0.011 0.000 1.103 155 L HN 0.402 nan 8.230 nan 0.000 0.430 156 G N -0.066 108.715 108.800 -0.032 0.000 2.518 156 G HA2 0.141 4.101 3.960 -0.000 0.000 0.213 156 G HA3 0.141 4.101 3.960 -0.000 0.000 0.213 156 G C 1.016 175.903 174.900 -0.021 0.000 1.226 156 G CA 0.708 45.781 45.100 -0.046 0.000 0.822 156 G HN 0.416 nan 8.290 nan 0.000 0.546 157 G N 0.490 109.285 108.800 -0.009 0.000 3.374 157 G HA2 0.410 4.370 3.960 -0.000 0.000 0.200 157 G HA3 0.410 4.370 3.960 -0.000 0.000 0.200 157 G C -0.207 174.696 174.900 0.003 0.000 1.801 157 G CA 0.655 45.755 45.100 -0.001 0.000 0.842 157 G HN 0.266 nan 8.290 nan 0.000 0.688 158 P HA -0.109 nan 4.420 nan 0.000 0.214 158 P C 0.757 178.060 177.300 0.005 0.000 1.169 158 P CA 1.291 64.395 63.100 0.006 0.000 0.908 158 P CB -0.064 31.642 31.700 0.009 0.000 0.791 159 E N 0.063 120.268 120.200 0.009 0.000 2.357 159 E HA 0.246 4.596 4.350 -0.000 0.000 0.194 159 E C 0.910 177.511 176.600 0.001 0.000 1.177 159 E CA -0.416 55.987 56.400 0.006 0.000 0.998 159 E CB -0.484 29.223 29.700 0.011 0.000 1.106 159 E HN 0.339 nan 8.360 nan 0.000 0.470 160 A N 0.000 122.819 122.820 -0.001 0.000 2.254 160 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 160 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 160 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486