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 2fhh_1_1 DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGSXXXXX XXXXXLGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALLVDQ 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.604 174.600 0.007 0.000 1.055 8 S CA 0.000 58.203 58.200 0.006 0.000 1.107 8 S CB 0.000 63.204 63.200 0.007 0.000 0.593 9 P HA -0.249 nan 4.420 nan 0.000 0.220 9 P C 1.528 178.839 177.300 0.019 0.000 1.155 9 P CA 1.943 65.049 63.100 0.009 0.000 0.880 9 P CB 0.183 31.889 31.700 0.011 0.000 0.790 10 E N -0.750 119.464 120.200 0.023 0.000 2.028 10 E HA -0.237 4.112 4.350 -0.001 0.000 0.191 10 E C 2.260 178.883 176.600 0.037 0.000 0.988 10 E CA 1.093 57.513 56.400 0.033 0.000 0.799 10 E CB -0.395 29.322 29.700 0.028 0.000 0.755 10 E HN 0.189 nan 8.360 nan 0.000 0.447 11 Q N -0.447 119.370 119.800 0.027 0.000 2.167 11 Q HA -0.157 4.183 4.340 -0.001 0.000 0.202 11 Q C 2.025 178.039 176.000 0.023 0.000 0.970 11 Q CA 1.086 56.905 55.803 0.026 0.000 0.855 11 Q CB -0.106 28.643 28.738 0.018 0.000 0.911 11 Q HN 0.375 nan 8.270 nan 0.000 0.438 12 A N 0.629 123.456 122.820 0.012 0.000 1.883 12 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 12 A C 1.937 179.516 177.584 -0.008 0.000 1.186 12 A CA 1.543 53.577 52.037 -0.006 0.000 0.624 12 A CB -0.439 18.551 19.000 -0.017 0.000 0.822 12 A HN 0.353 nan 8.150 nan 0.000 0.444 13 M N -0.927 118.685 119.600 0.021 0.000 2.279 13 M HA -0.052 4.427 4.480 -0.001 0.000 0.264 13 M C 2.042 178.433 176.300 0.152 0.000 1.062 13 M CA 1.291 56.633 55.300 0.070 0.000 1.099 13 M CB -1.306 31.384 32.600 0.150 0.000 1.394 13 M HN 0.520 nan 8.290 nan 0.000 0.426 14 R N 0.392 120.957 120.500 0.109 0.000 2.090 14 R HA -0.085 4.255 4.340 -0.001 0.000 0.228 14 R C 1.988 178.347 176.300 0.099 0.000 1.110 14 R CA 1.039 57.208 56.100 0.117 0.000 0.973 14 R CB 0.139 30.485 30.300 0.077 0.000 0.869 14 R HN 0.438 nan 8.270 nan 0.000 0.440 15 E N -0.157 120.075 120.200 0.054 0.000 2.072 15 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 15 E C 2.066 178.679 176.600 0.022 0.000 0.985 15 E CA 0.788 57.205 56.400 0.027 0.000 0.801 15 E CB 0.091 29.792 29.700 0.001 0.000 0.750 15 E HN 0.236 nan 8.360 nan 0.000 0.452 16 R N 0.657 121.156 120.500 -0.002 0.000 2.080 16 R HA -0.080 4.259 4.340 -0.001 0.000 0.236 16 R C 2.482 178.883 176.300 0.168 0.000 1.137 16 R CA 1.112 57.179 56.100 -0.055 0.000 0.943 16 R CB -1.079 28.964 30.300 -0.428 0.000 0.846 16 R HN 0.065 nan 8.270 nan 0.000 0.431 17 S N 1.378 117.319 115.700 0.402 0.000 2.359 17 S HA -0.161 4.308 4.470 -0.001 0.000 0.223 17 S C 1.795 176.475 174.600 0.133 0.000 1.039 17 S CA 1.183 59.675 58.200 0.487 0.000 1.042 17 S CB -0.171 63.304 63.200 0.460 0.000 0.915 17 S HN 0.297 nan 8.310 nan 0.000 0.439 18 E N 1.150 121.409 120.200 0.100 0.000 2.021 18 E HA -0.177 4.173 4.350 -0.001 0.000 0.200 18 E C 2.136 178.717 176.600 -0.032 0.000 1.015 18 E CA 1.070 57.489 56.400 0.031 0.000 0.824 18 E CB -0.686 29.035 29.700 0.035 0.000 0.762 18 E HN 0.440 nan 8.360 nan 0.000 0.454 19 L N 0.386 121.591 121.223 -0.031 0.000 1.997 19 L HA -0.291 4.049 4.340 -0.001 0.000 0.216 19 L C 2.386 179.191 176.870 -0.109 0.000 1.074 19 L CA 2.154 56.962 54.840 -0.052 0.000 0.763 19 L CB -0.364 41.672 42.059 -0.038 0.000 0.890 19 L HN 0.124 nan 8.230 nan 0.000 0.434 20 A N -0.368 122.333 122.820 -0.198 0.000 1.858 20 A HA -0.254 4.065 4.320 -0.001 0.000 0.216 20 A C 2.428 179.744 177.584 -0.447 0.000 1.190 20 A CA 1.737 53.542 52.037 -0.387 0.000 0.617 20 A CB -0.758 17.799 19.000 -0.738 0.000 0.827 20 A HN 0.464 nan 8.150 nan 0.000 0.443 21 R N 0.243 120.446 120.500 -0.494 0.000 2.120 21 R HA -0.110 4.229 4.340 -0.001 0.000 0.234 21 R C 1.947 178.204 176.300 -0.072 0.000 1.123 21 R CA 1.827 57.801 56.100 -0.211 0.000 0.975 21 R CB -0.373 29.919 30.300 -0.014 0.000 0.866 21 R HN 0.620 nan 8.270 nan 0.000 0.446 22 K N -1.097 119.263 120.400 -0.067 0.000 2.025 22 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 22 K C 2.084 178.671 176.600 -0.022 0.000 1.049 22 K CA 1.356 57.627 56.287 -0.028 0.000 0.933 22 K CB -0.429 32.058 32.500 -0.022 0.000 0.714 22 K HN 0.297 nan 8.250 nan 0.000 0.438 23 G N 2.024 110.800 108.800 -0.040 0.000 2.469 23 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.219 23 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.219 23 G C 1.421 176.326 174.900 0.008 0.000 1.150 23 G CA 0.763 45.852 45.100 -0.018 0.000 0.763 23 G HN 0.068 nan 8.290 nan 0.000 0.561 24 I N 1.995 122.566 120.570 0.002 0.000 2.163 24 I HA -0.178 3.991 4.170 -0.001 0.000 0.243 24 I C 3.262 179.405 176.117 0.043 0.000 1.085 24 I CA 1.149 62.474 61.300 0.042 0.000 1.347 24 I CB -1.490 36.545 38.000 0.059 0.000 1.044 24 I HN 0.274 nan 8.210 nan 0.000 0.408 25 A N 1.611 124.449 122.820 0.030 0.000 1.865 25 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 25 A C 2.425 180.027 177.584 0.030 0.000 1.191 25 A CA 2.071 54.126 52.037 0.031 0.000 0.623 25 A CB -0.754 18.260 19.000 0.024 0.000 0.826 25 A HN 0.554 nan 8.150 nan 0.000 0.444 26 R N -0.222 120.293 120.500 0.025 0.000 2.316 26 R HA 0.303 4.643 4.340 -0.001 0.000 0.202 26 R C 0.847 177.169 176.300 0.036 0.000 1.029 26 R CA 0.705 56.820 56.100 0.026 0.000 1.018 26 R CB -0.491 29.819 30.300 0.017 0.000 0.888 26 R HN 0.389 nan 8.270 nan 0.000 0.471 27 A N 1.782 124.631 122.820 0.049 0.000 2.313 27 A HA 0.274 4.593 4.320 -0.001 0.000 0.261 27 A C -0.320 177.301 177.584 0.062 0.000 1.090 27 A CA -0.623 51.456 52.037 0.069 0.000 0.807 27 A CB 0.486 19.544 19.000 0.097 0.000 1.055 27 A HN 0.356 nan 8.150 nan 0.000 0.492 28 K N 0.216 120.659 120.400 0.071 0.000 2.233 28 K HA 0.392 4.712 4.320 -0.001 0.000 0.239 28 K C -0.210 176.420 176.600 0.050 0.000 1.064 28 K CA -0.130 56.191 56.287 0.057 0.000 0.884 28 K CB 0.184 32.720 32.500 0.061 0.000 1.166 28 K HN 0.527 nan 8.250 nan 0.000 0.512 29 S N 0.178 115.902 115.700 0.040 0.000 2.549 29 S HA 0.474 4.943 4.470 -0.001 0.000 0.297 29 S C -0.808 173.810 174.600 0.029 0.000 1.115 29 S CA -0.913 57.307 58.200 0.034 0.000 1.059 29 S CB 1.591 64.810 63.200 0.032 0.000 1.046 29 S HN 0.292 nan 8.310 nan 0.000 0.506 30 V N 2.567 122.495 119.914 0.024 0.000 2.709 30 V HA 0.648 4.767 4.120 -0.001 0.000 0.308 30 V C -0.856 175.268 176.094 0.050 0.000 1.062 30 V CA -0.637 61.678 62.300 0.025 0.000 0.901 30 V CB 2.002 33.811 31.823 -0.023 0.000 1.003 30 V HN 0.656 nan 8.190 nan 0.000 0.425 31 V N 2.552 122.513 119.914 0.078 0.000 2.760 31 V HA 0.925 5.044 4.120 -0.001 0.000 0.309 31 V C -0.121 176.048 176.094 0.125 0.000 1.077 31 V CA -0.411 61.946 62.300 0.093 0.000 0.910 31 V CB 2.038 33.901 31.823 0.066 0.000 1.008 31 V HN 1.104 nan 8.190 nan 0.000 0.424 32 A N 4.975 127.863 122.820 0.114 0.000 2.386 32 A HA 1.048 5.367 4.320 -0.001 0.000 0.311 32 A C -1.362 176.243 177.584 0.035 0.000 1.068 32 A CA -0.516 51.533 52.037 0.020 0.000 0.743 32 A CB 1.646 20.671 19.000 0.041 0.000 1.258 32 A HN 1.248 nan 8.150 nan 0.000 0.429 33 L N -1.044 120.174 121.223 -0.009 0.000 2.518 33 L HA 0.932 5.271 4.340 -0.001 0.000 0.257 33 L C -0.158 176.803 176.870 0.151 0.000 0.980 33 L CA -0.899 54.022 54.840 0.135 0.000 0.837 33 L CB 1.158 43.354 42.059 0.228 0.000 1.410 33 L HN 0.989 nan 8.230 nan 0.000 0.410 34 A N 1.219 124.198 122.820 0.265 0.000 2.331 34 A HA 0.761 5.080 4.320 -0.001 0.000 0.283 34 A C -0.867 176.926 177.584 0.349 0.000 1.142 34 A CA -0.089 52.103 52.037 0.258 0.000 0.812 34 A CB 0.073 19.192 19.000 0.198 0.000 1.074 34 A HN 1.198 nan 8.150 nan 0.000 0.497 35 Y N -1.045 119.284 120.300 0.050 0.000 2.677 35 Y HA 0.617 5.167 4.550 -0.001 0.000 0.334 35 Y C 0.989 176.885 175.900 -0.008 0.000 1.154 35 Y CA -0.487 57.614 58.100 0.001 0.000 1.070 35 Y CB 0.866 39.311 38.460 -0.024 0.000 1.294 35 Y HN 0.744 nan 8.280 nan 0.000 0.475 36 A N 1.232 123.865 122.820 -0.312 0.000 1.896 36 A HA -0.182 4.137 4.320 -0.001 0.000 0.220 36 A C 1.967 179.172 177.584 -0.631 0.000 1.206 36 A CA 2.782 54.603 52.037 -0.361 0.000 0.647 36 A CB -1.814 17.101 19.000 -0.142 0.000 0.828 36 A HN 1.323 nan 8.150 nan 0.000 0.455 37 G N -2.835 105.199 108.800 -1.276 0.000 2.650 37 G HA2 0.388 4.347 3.960 -0.001 0.000 0.214 37 G HA3 0.388 4.347 3.960 -0.001 0.000 0.214 37 G C 0.925 175.432 174.900 -0.654 0.000 1.136 37 G CA 1.078 45.685 45.100 -0.821 0.000 0.789 37 G HN 1.566 nan 8.290 nan 0.000 0.536 38 G N -1.469 106.806 108.800 -0.876 0.000 1.884 38 G HA2 0.157 4.116 3.960 -0.001 0.000 0.053 38 G HA3 0.157 4.116 3.960 -0.001 0.000 0.053 38 G C -1.189 173.695 174.900 -0.025 0.000 0.780 38 G CA 0.093 45.042 45.100 -0.251 0.000 1.118 38 G HN 0.684 nan 8.290 nan 0.000 0.344 39 V N 1.173 121.187 119.914 0.167 0.000 2.709 39 V HA 0.731 4.850 4.120 -0.001 0.000 0.308 39 V C -0.889 175.182 176.094 -0.039 0.000 1.062 39 V CA -0.540 61.799 62.300 0.065 0.000 0.901 39 V CB 1.708 33.441 31.823 -0.150 0.000 1.003 39 V HN 0.983 nan 8.190 nan 0.000 0.425 40 L N 4.486 125.601 121.223 -0.180 0.000 2.307 40 L HA 0.749 5.089 4.340 -0.001 0.000 0.284 40 L C -1.401 175.243 176.870 -0.378 0.000 1.023 40 L CA 0.208 54.879 54.840 -0.283 0.000 0.810 40 L CB 1.178 43.047 42.059 -0.317 0.000 1.231 40 L HN 0.457 nan 8.230 nan 0.000 0.423 41 F N 4.988 124.938 119.950 -0.000 0.000 2.426 41 F HA 0.652 5.178 4.527 -0.001 0.000 0.348 41 F C -0.274 175.521 175.800 -0.008 0.000 1.124 41 F CA -0.649 57.360 58.000 0.015 0.000 1.008 41 F CB 1.910 40.942 39.000 0.055 0.000 1.139 41 F HN 0.144 nan 8.300 nan 0.000 0.452 42 V N 3.019 123.040 119.914 0.178 0.000 2.623 42 V HA 0.885 5.004 4.120 -0.001 0.000 0.304 42 V C -0.745 175.402 176.094 0.088 0.000 1.054 42 V CA -0.772 61.584 62.300 0.093 0.000 0.882 42 V CB 1.684 33.526 31.823 0.032 0.000 1.002 42 V HN 0.878 nan 8.190 nan 0.000 0.424 43 A N 3.777 126.638 122.820 0.070 0.000 2.520 43 A HA 0.775 5.094 4.320 -0.001 0.000 0.298 43 A C -0.528 177.083 177.584 0.045 0.000 1.051 43 A CA -0.771 51.297 52.037 0.052 0.000 0.690 43 A CB 1.370 20.395 19.000 0.042 0.000 1.281 43 A HN 0.947 nan 8.150 nan 0.000 0.402 44 E N 1.174 121.397 120.200 0.039 0.000 2.257 44 E HA 0.396 4.745 4.350 -0.001 0.000 0.278 44 E C -0.609 176.018 176.600 0.045 0.000 1.049 44 E CA -0.276 56.146 56.400 0.036 0.000 0.876 44 E CB 0.563 30.281 29.700 0.029 0.000 1.035 44 E HN 0.436 nan 8.360 nan 0.000 0.419 45 N N 4.237 122.963 118.700 0.043 0.000 2.599 45 N HA 0.166 4.905 4.740 -0.001 0.000 0.283 45 N C -2.225 173.304 175.510 0.032 0.000 1.160 45 N CA -1.816 51.264 53.050 0.049 0.000 0.869 45 N CB 1.607 40.134 38.487 0.068 0.000 1.448 45 N HN 0.218 nan 8.380 nan 0.000 0.535 46 P HA -0.064 nan 4.420 nan 0.000 0.219 46 P C 0.408 177.710 177.300 0.004 0.000 1.150 46 P CA 0.528 63.634 63.100 0.011 0.000 0.814 46 P CB 0.159 31.863 31.700 0.007 0.000 0.787 47 S N 0.263 115.962 115.700 -0.003 0.000 2.558 47 S HA -0.008 4.461 4.470 -0.001 0.000 0.288 47 S C 1.517 176.115 174.600 -0.004 0.000 1.318 47 S CA -0.313 57.874 58.200 -0.020 0.000 1.056 47 S CB 0.467 63.634 63.200 -0.055 0.000 0.853 47 S HN 0.131 nan 8.310 nan 0.000 0.505 48 R N 2.306 122.801 120.500 -0.009 0.000 2.173 48 R HA 0.112 4.452 4.340 -0.001 0.000 0.208 48 R C 1.767 178.075 176.300 0.013 0.000 1.035 48 R CA 1.098 57.201 56.100 0.006 0.000 1.004 48 R CB -0.346 29.955 30.300 0.002 0.000 0.917 48 R HN 0.621 nan 8.270 nan 0.000 0.462 49 S N 0.893 116.590 115.700 -0.005 0.000 2.665 49 S HA 0.242 4.711 4.470 -0.001 0.000 0.240 49 S C 0.752 175.356 174.600 0.007 0.000 1.081 49 S CA -0.514 57.689 58.200 0.006 0.000 0.887 49 S CB 0.085 63.280 63.200 -0.008 0.000 0.805 49 S HN 0.041 nan 8.310 nan 0.000 0.486 50 L N 3.110 124.283 121.223 -0.082 0.000 2.462 50 L HA 0.297 4.636 4.340 -0.001 0.000 0.283 50 L C -0.199 176.722 176.870 0.084 0.000 1.166 50 L CA -0.053 54.672 54.840 -0.193 0.000 0.964 50 L CB -0.365 41.315 42.059 -0.632 0.000 1.294 50 L HN 0.258 nan 8.230 nan 0.000 0.449 51 Q N 2.195 122.165 119.800 0.284 0.000 2.235 51 Q HA 0.224 4.564 4.340 -0.001 0.000 0.250 51 Q C 0.333 176.600 176.000 0.445 0.000 0.909 51 Q CA -0.348 55.635 55.803 0.299 0.000 0.910 51 Q CB 1.817 30.696 28.738 0.234 0.000 1.223 51 Q HN 0.387 nan 8.270 nan 0.000 0.432 52 K N 1.136 121.698 120.400 0.269 0.000 2.358 52 K HA 0.279 4.598 4.320 -0.001 0.000 0.197 52 K C -0.239 176.351 176.600 -0.017 0.000 1.025 52 K CA 0.278 56.618 56.287 0.088 0.000 1.104 52 K CB 0.655 33.142 32.500 -0.022 0.000 0.855 52 K HN 0.444 nan 8.250 nan 0.000 0.531 53 I N 0.368 120.989 120.570 0.084 0.000 2.533 53 I HA 0.169 4.338 4.170 -0.001 0.000 0.290 53 I C -0.752 175.460 176.117 0.159 0.000 1.056 53 I CA -0.595 60.714 61.300 0.014 0.000 1.057 53 I CB 2.237 40.227 38.000 -0.016 0.000 1.240 53 I HN -0.149 nan 8.210 nan 0.000 0.423 54 S N 4.562 120.335 115.700 0.121 0.000 2.607 54 S HA 0.431 4.901 4.470 -0.001 0.000 0.273 54 S C -1.101 173.263 174.600 -0.393 0.000 1.148 54 S CA -0.700 57.467 58.200 -0.055 0.000 0.833 54 S CB 1.804 64.982 63.200 -0.037 0.000 1.130 54 S HN 0.660 nan 8.310 nan 0.000 0.470 55 E N 1.471 121.070 120.200 -1.002 0.000 2.373 55 E HA 0.382 4.731 4.350 -0.001 0.000 0.263 55 E C -0.003 176.440 176.600 -0.263 0.000 1.073 55 E CA -0.283 55.604 56.400 -0.855 0.000 0.894 55 E CB 0.646 29.741 29.700 -1.009 0.000 1.008 55 E HN 0.658 nan 8.360 nan 0.000 0.420 56 L N 2.506 123.699 121.223 -0.050 0.000 2.777 56 L HA 0.287 4.626 4.340 -0.001 0.000 0.172 56 L C 0.037 177.008 176.870 0.168 0.000 1.179 56 L CA -0.204 54.688 54.840 0.086 0.000 0.859 56 L CB 0.214 42.395 42.059 0.204 0.000 1.269 56 L HN 0.551 nan 8.230 nan 0.000 0.511 57 Y N -0.201 120.123 120.300 0.040 0.000 2.698 57 Y HA 0.183 4.732 4.550 -0.001 0.000 0.332 57 Y C 0.793 176.722 175.900 0.049 0.000 1.119 57 Y CA -1.001 57.124 58.100 0.040 0.000 1.109 57 Y CB 0.993 39.490 38.460 0.062 0.000 1.308 57 Y HN 0.076 nan 8.280 nan 0.000 0.499 58 D N 0.459 120.764 120.400 -0.158 0.000 2.600 58 D HA -0.263 4.376 4.640 -0.001 0.000 0.194 58 D C 0.980 177.308 176.300 0.047 0.000 1.040 58 D CA 2.078 56.037 54.000 -0.069 0.000 0.871 58 D CB 0.120 40.895 40.800 -0.041 0.000 0.973 58 D HN 0.427 nan 8.370 nan 0.000 0.470 59 R N -0.465 120.082 120.500 0.079 0.000 2.543 59 R HA 0.295 4.634 4.340 -0.001 0.000 0.323 59 R C 0.109 176.510 176.300 0.169 0.000 1.002 59 R CA -0.153 55.987 56.100 0.066 0.000 1.106 59 R CB 0.730 30.959 30.300 -0.117 0.000 1.280 59 R HN 0.096 nan 8.270 nan 0.000 0.549 60 V N 0.070 120.120 119.914 0.226 0.000 2.628 60 V HA 0.864 4.984 4.120 -0.001 0.000 0.306 60 V C -0.518 175.757 176.094 0.301 0.000 1.045 60 V CA -0.663 61.801 62.300 0.274 0.000 0.905 60 V CB 1.990 33.973 31.823 0.266 0.000 0.997 60 V HN 0.353 nan 8.190 nan 0.000 0.436 61 G N 3.825 112.848 108.800 0.371 0.000 2.574 61 G HA2 0.673 4.632 3.960 -0.001 0.000 0.299 61 G HA3 0.673 4.632 3.960 -0.001 0.000 0.299 61 G C -1.980 173.082 174.900 0.269 0.000 1.298 61 G CA -0.612 44.707 45.100 0.364 0.000 0.952 61 G HN 0.692 nan 8.290 nan 0.000 0.477 62 F N 1.090 120.970 119.950 -0.117 0.000 2.495 62 F HA 0.787 5.313 4.527 -0.002 0.000 0.327 62 F C -0.099 175.433 175.800 -0.447 0.000 1.103 62 F CA -0.628 57.271 58.000 -0.168 0.000 0.949 62 F CB 2.183 41.138 39.000 -0.075 0.000 1.142 62 F HN 0.770 nan 8.300 nan 0.000 0.457 63 A N 4.115 126.302 122.820 -1.055 0.000 2.540 63 A HA 0.906 5.225 4.320 -0.001 0.000 0.297 63 A C -1.859 175.166 177.584 -0.933 0.000 1.056 63 A CA -0.097 51.443 52.037 -0.828 0.000 0.700 63 A CB 1.068 19.739 19.000 -0.548 0.000 1.280 63 A HN 1.602 nan 8.150 nan 0.000 0.398 64 A N 0.615 122.950 122.820 -0.808 0.000 2.549 64 A HA 0.971 5.290 4.320 -0.001 0.000 0.297 64 A C -0.370 176.819 177.584 -0.658 0.000 1.061 64 A CA 0.058 51.655 52.037 -0.733 0.000 0.690 64 A CB 1.302 19.836 19.000 -0.776 0.000 1.287 64 A HN 2.542 nan 8.150 nan 0.000 0.402 65 A N 0.266 122.896 122.820 -0.317 0.000 2.356 65 A HA 1.021 5.341 4.320 -0.001 0.000 0.323 65 A C 0.531 178.187 177.584 0.121 0.000 1.119 65 A CA 0.230 52.205 52.037 -0.104 0.000 0.790 65 A CB 1.158 20.144 19.000 -0.023 0.000 1.273 65 A HN 2.891 nan 8.150 nan 0.000 0.452 66 G N 0.314 109.288 108.800 0.291 0.000 2.280 66 G HA2 0.078 4.037 3.960 -0.001 0.000 0.277 66 G HA3 0.078 4.037 3.960 -0.001 0.000 0.277 66 G C -0.524 174.585 174.900 0.348 0.000 1.288 66 G CA -0.370 44.911 45.100 0.303 0.000 1.075 66 G HN 0.840 nan 8.290 nan 0.000 0.480 67 K N 0.617 121.109 120.400 0.153 0.000 2.382 67 K HA 0.344 4.663 4.320 -0.001 0.000 0.286 67 K C 1.360 177.801 176.600 -0.265 0.000 1.062 67 K CA -0.055 56.227 56.287 -0.008 0.000 1.000 67 K CB -0.042 32.411 32.500 -0.078 0.000 0.954 67 K HN 0.467 nan 8.250 nan 0.000 0.470 68 F N 5.615 125.265 119.950 -0.500 0.000 2.027 68 F HA -0.417 4.108 4.527 -0.002 0.000 0.297 68 F C 2.092 177.341 175.800 -0.919 0.000 1.129 68 F CA 2.542 59.879 58.000 -1.106 0.000 1.195 68 F CB -0.301 38.417 39.000 -0.470 0.000 0.960 68 F HN 0.787 nan 8.300 nan 0.000 0.485 69 N N 0.448 118.920 118.700 -0.381 0.000 2.247 69 N HA -0.257 4.482 4.740 -0.001 0.000 0.189 69 N C 1.388 176.631 175.510 -0.444 0.000 1.009 69 N CA 2.100 54.939 53.050 -0.353 0.000 0.872 69 N CB -0.830 37.586 38.487 -0.117 0.000 0.980 69 N HN 0.622 nan 8.380 nan 0.000 0.436 70 E N 0.211 120.112 120.200 -0.498 0.000 2.033 70 E HA -0.084 4.265 4.350 -0.001 0.000 0.189 70 E C 1.995 178.504 176.600 -0.151 0.000 0.979 70 E CA 1.182 57.291 56.400 -0.485 0.000 0.802 70 E CB -0.396 28.871 29.700 -0.722 0.000 0.763 70 E HN 0.572 nan 8.360 nan 0.000 0.449 71 F N 1.879 121.784 119.950 -0.075 0.000 2.186 71 F HA -0.047 4.479 4.527 -0.002 0.000 0.299 71 F C 1.760 177.498 175.800 -0.103 0.000 1.090 71 F CA 1.179 59.199 58.000 0.034 0.000 1.307 71 F CB -0.840 38.231 39.000 0.119 0.000 1.019 71 F HN -0.104 nan 8.300 nan 0.000 0.489 72 D N 0.534 120.684 120.400 -0.417 0.000 2.178 72 D HA -0.222 4.418 4.640 -0.001 0.000 0.201 72 D C 2.023 178.182 176.300 -0.235 0.000 0.980 72 D CA 1.285 55.024 54.000 -0.435 0.000 0.842 72 D CB -0.452 39.713 40.800 -1.058 0.000 0.948 72 D HN 0.230 nan 8.370 nan 0.000 0.472 73 N N -0.049 118.554 118.700 -0.162 0.000 2.039 73 N HA -0.101 4.638 4.740 -0.001 0.000 0.193 73 N C 2.030 177.568 175.510 0.047 0.000 1.044 73 N CA 0.890 53.925 53.050 -0.024 0.000 0.847 73 N CB -0.376 38.150 38.487 0.064 0.000 1.030 73 N HN 0.271 nan 8.380 nan 0.000 0.422 74 L N 0.883 122.191 121.223 0.142 0.000 2.042 74 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 74 L C 2.746 179.696 176.870 0.135 0.000 1.076 74 L CA 1.120 56.096 54.840 0.226 0.000 0.749 74 L CB -0.467 41.749 42.059 0.261 0.000 0.893 74 L HN 0.234 nan 8.230 nan 0.000 0.432 75 R N 0.559 120.916 120.500 -0.238 0.000 2.097 75 R HA -0.223 4.116 4.340 -0.001 0.000 0.236 75 R C 2.517 178.653 176.300 -0.274 0.000 1.135 75 R CA 1.957 57.635 56.100 -0.704 0.000 0.934 75 R CB -0.183 29.625 30.300 -0.819 0.000 0.846 75 R HN 0.289 nan 8.270 nan 0.000 0.431 76 R N -0.691 119.715 120.500 -0.157 0.000 2.083 76 R HA -0.120 4.219 4.340 -0.001 0.000 0.237 76 R C 2.451 178.736 176.300 -0.023 0.000 1.137 76 R CA 1.445 57.499 56.100 -0.078 0.000 0.951 76 R CB -0.719 29.549 30.300 -0.054 0.000 0.851 76 R HN 0.464 nan 8.270 nan 0.000 0.434 77 G N 0.406 109.213 108.800 0.012 0.000 2.440 77 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.218 77 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.218 77 G C 1.523 176.434 174.900 0.018 0.000 1.154 77 G CA 0.985 46.104 45.100 0.031 0.000 0.767 77 G HN 0.471 nan 8.290 nan 0.000 0.552 78 G N 1.269 110.073 108.800 0.006 0.000 2.480 78 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.216 78 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.216 78 G C 1.789 176.727 174.900 0.064 0.000 1.200 78 G CA 1.036 46.113 45.100 -0.038 0.000 0.782 78 G HN 0.442 nan 8.290 nan 0.000 0.554 79 I N 0.111 120.701 120.570 0.034 0.000 2.194 79 I HA -0.240 3.929 4.170 -0.001 0.000 0.246 79 I C 3.004 179.159 176.117 0.064 0.000 1.093 79 I CA 1.224 62.552 61.300 0.048 0.000 1.355 79 I CB -0.256 37.738 38.000 -0.010 0.000 1.046 79 I HN 0.131 nan 8.210 nan 0.000 0.413 80 Q N 0.248 120.077 119.800 0.049 0.000 2.030 80 Q HA -0.240 4.100 4.340 -0.001 0.000 0.204 80 Q C 2.276 178.314 176.000 0.064 0.000 0.986 80 Q CA 2.067 57.898 55.803 0.047 0.000 0.843 80 Q CB -0.497 28.266 28.738 0.041 0.000 0.904 80 Q HN 0.497 nan 8.270 nan 0.000 0.420 81 F N 0.832 120.746 119.950 -0.061 0.000 2.069 81 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 81 F C 2.166 177.918 175.800 -0.079 0.000 1.113 81 F CA 1.775 59.726 58.000 -0.081 0.000 1.214 81 F CB -0.511 38.407 39.000 -0.137 0.000 0.978 81 F HN 0.085 nan 8.300 nan 0.000 0.474 82 A N 0.203 123.028 122.820 0.007 0.000 1.851 82 A HA -0.241 4.079 4.320 -0.001 0.000 0.216 82 A C 2.092 179.554 177.584 -0.203 0.000 1.195 82 A CA 2.104 54.045 52.037 -0.160 0.000 0.622 82 A CB -1.268 17.772 19.000 0.065 0.000 0.831 82 A HN 0.497 nan 8.150 nan 0.000 0.444 83 D N -0.677 119.768 120.400 0.076 0.000 2.149 83 D HA -0.112 4.528 4.640 -0.001 0.000 0.198 83 D C 2.056 178.378 176.300 0.037 0.000 0.990 83 D CA 1.937 56.041 54.000 0.174 0.000 0.839 83 D CB -0.485 40.386 40.800 0.119 0.000 0.948 83 D HN 0.480 nan 8.370 nan 0.000 0.460 84 T N 0.807 115.314 114.554 -0.079 0.000 2.701 84 T HA -0.101 4.248 4.350 -0.001 0.000 0.263 84 T C 1.995 176.581 174.700 -0.190 0.000 1.040 84 T CA 0.479 62.520 62.100 -0.099 0.000 1.147 84 T CB 0.104 68.889 68.868 -0.138 0.000 0.865 84 T HN 0.025 nan 8.240 nan 0.000 0.426 85 R N 0.869 121.139 120.500 -0.382 0.000 2.096 85 R HA -0.096 4.244 4.340 -0.001 0.000 0.240 85 R C 2.782 178.942 176.300 -0.234 0.000 1.139 85 R CA 1.908 57.764 56.100 -0.406 0.000 0.952 85 R CB -1.215 28.697 30.300 -0.646 0.000 0.854 85 R HN 0.511 nan 8.270 nan 0.000 0.436 86 G N -0.589 108.077 108.800 -0.223 0.000 2.469 86 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.219 86 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.219 86 G C 1.401 176.336 174.900 0.059 0.000 1.150 86 G CA 0.958 46.026 45.100 -0.053 0.000 0.763 86 G HN 0.462 nan 8.290 nan 0.000 0.561 87 Y N 1.907 122.162 120.300 -0.075 0.000 2.314 87 Y HA 0.261 4.810 4.550 -0.001 0.000 0.293 87 Y C 2.784 178.581 175.900 -0.172 0.000 1.129 87 Y CA 0.675 58.727 58.100 -0.080 0.000 1.201 87 Y CB -0.253 38.168 38.460 -0.065 0.000 0.999 87 Y HN 0.244 nan 8.280 nan 0.000 0.541 88 A N -0.802 121.776 122.820 -0.404 0.000 1.898 88 A HA -0.064 4.255 4.320 -0.001 0.000 0.216 88 A C 1.161 178.278 177.584 -0.779 0.000 1.181 88 A CA 1.750 53.352 52.037 -0.724 0.000 0.620 88 A CB -0.687 17.736 19.000 -0.962 0.000 0.819 88 A HN 0.522 nan 8.150 nan 0.000 0.442 89 Y N -1.563 118.648 120.300 -0.149 0.000 2.901 89 Y HA 0.495 5.045 4.550 -0.002 0.000 0.160 89 Y C 0.355 176.209 175.900 -0.077 0.000 0.910 89 Y CA -0.423 57.610 58.100 -0.111 0.000 1.697 89 Y CB -0.232 38.171 38.460 -0.095 0.000 1.198 89 Y HN 0.258 nan 8.280 nan 0.000 0.416 90 D N -1.581 118.910 120.400 0.151 0.000 2.661 90 D HA 0.328 4.967 4.640 -0.001 0.000 0.228 90 D C 0.434 176.814 176.300 0.134 0.000 1.183 90 D CA -0.545 53.520 54.000 0.107 0.000 0.844 90 D CB 1.494 42.348 40.800 0.090 0.000 1.555 90 D HN 0.131 nan 8.370 nan 0.000 0.453 91 R N 0.997 121.618 120.500 0.202 0.000 2.119 91 R HA -0.196 4.143 4.340 -0.001 0.000 0.246 91 R C 1.520 178.004 176.300 0.308 0.000 1.146 91 R CA 1.160 57.479 56.100 0.366 0.000 0.962 91 R CB -0.223 30.295 30.300 0.363 0.000 0.863 91 R HN 0.282 nan 8.270 nan 0.000 0.442 92 R N 0.996 121.633 120.500 0.228 0.000 2.328 92 R HA -0.061 4.278 4.340 -0.001 0.000 0.207 92 R C 0.722 177.100 176.300 0.129 0.000 1.056 92 R CA 1.001 57.230 56.100 0.214 0.000 1.016 92 R CB 0.007 30.364 30.300 0.096 0.000 0.872 92 R HN 0.224 nan 8.270 nan 0.000 0.471 93 D N -0.878 119.571 120.400 0.082 0.000 2.349 93 D HA 0.038 4.678 4.640 -0.001 0.000 0.214 93 D C -0.413 175.884 176.300 -0.005 0.000 1.063 93 D CA 0.185 54.199 54.000 0.024 0.000 0.847 93 D CB 0.563 41.373 40.800 0.017 0.000 0.933 93 D HN -0.056 nan 8.370 nan 0.000 0.513 94 V N 1.467 121.362 119.914 -0.032 0.000 2.498 94 V HA 0.154 4.274 4.120 -0.001 0.000 0.279 94 V C 1.527 177.649 176.094 0.047 0.000 1.048 94 V CA 0.241 62.479 62.300 -0.104 0.000 0.967 94 V CB 1.658 33.223 31.823 -0.430 0.000 0.988 94 V HN 0.173 nan 8.190 nan 0.000 0.473 95 T N -0.074 114.518 114.554 0.063 0.000 2.958 95 T HA 0.279 4.628 4.350 -0.001 0.000 0.256 95 T C 1.514 176.290 174.700 0.126 0.000 0.983 95 T CA 1.072 63.237 62.100 0.108 0.000 0.924 95 T CB 0.573 69.487 68.868 0.077 0.000 1.136 95 T HN 1.397 nan 8.240 nan 0.000 0.506 96 G N 2.504 111.365 108.800 0.102 0.000 2.451 96 G HA2 -0.433 3.526 3.960 -0.001 0.000 0.253 96 G HA3 -0.433 3.526 3.960 -0.001 0.000 0.253 96 G C 1.287 176.152 174.900 -0.058 0.000 1.033 96 G CA 0.872 46.040 45.100 0.113 0.000 0.633 96 G HN 0.671 nan 8.290 nan 0.000 0.537 97 R N 0.923 121.348 120.500 -0.126 0.000 2.081 97 R HA -0.054 4.286 4.340 -0.001 0.000 0.235 97 R C 2.495 178.614 176.300 -0.300 0.000 1.131 97 R CA 2.398 58.217 56.100 -0.469 0.000 0.960 97 R CB -0.619 29.586 30.300 -0.157 0.000 0.856 97 R HN 0.676 nan 8.270 nan 0.000 0.436 98 Q N 0.161 119.892 119.800 -0.115 0.000 2.061 98 Q HA -0.169 4.171 4.340 -0.001 0.000 0.204 98 Q C 2.308 178.214 176.000 -0.155 0.000 0.984 98 Q CA 1.792 57.559 55.803 -0.060 0.000 0.846 98 Q CB -0.153 28.644 28.738 0.097 0.000 0.902 98 Q HN 0.221 nan 8.270 nan 0.000 0.421 99 L N 0.204 121.359 121.223 -0.113 0.000 2.083 99 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 99 L C 2.330 179.077 176.870 -0.205 0.000 1.083 99 L CA 1.548 56.251 54.840 -0.228 0.000 0.752 99 L CB -0.660 41.375 42.059 -0.040 0.000 0.899 99 L HN 0.184 nan 8.230 nan 0.000 0.433 100 A N -0.230 122.512 122.820 -0.129 0.000 1.902 100 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 100 A C 2.141 179.657 177.584 -0.112 0.000 1.181 100 A CA 1.889 53.877 52.037 -0.083 0.000 0.623 100 A CB -0.619 18.177 19.000 -0.340 0.000 0.818 100 A HN 0.482 nan 8.150 nan 0.000 0.443 101 N N 0.420 119.000 118.700 -0.200 0.000 2.018 101 N HA -0.158 4.581 4.740 -0.001 0.000 0.196 101 N C 1.782 177.174 175.510 -0.195 0.000 1.043 101 N CA 1.877 54.824 53.050 -0.173 0.000 0.856 101 N CB -0.976 37.409 38.487 -0.170 0.000 1.042 101 N HN 0.253 nan 8.380 nan 0.000 0.423 102 V N 0.920 120.626 119.914 -0.347 0.000 2.324 102 V HA -0.253 3.866 4.120 -0.001 0.000 0.250 102 V C 2.040 177.965 176.094 -0.281 0.000 1.060 102 V CA 1.528 63.547 62.300 -0.469 0.000 1.042 102 V CB -0.800 30.455 31.823 -0.947 0.000 0.650 102 V HN 0.215 nan 8.190 nan 0.000 0.450 103 Y N 0.592 120.786 120.300 -0.178 0.000 2.200 103 Y HA -0.106 4.443 4.550 -0.001 0.000 0.290 103 Y C 2.545 178.391 175.900 -0.091 0.000 1.137 103 Y CA 0.890 58.932 58.100 -0.096 0.000 1.163 103 Y CB -1.206 37.238 38.460 -0.026 0.000 0.988 103 Y HN 0.189 nan 8.280 nan 0.000 0.518 104 A N -0.547 122.309 122.820 0.060 0.000 1.933 104 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 104 A C 2.155 179.719 177.584 -0.032 0.000 1.175 104 A CA 1.835 53.867 52.037 -0.008 0.000 0.628 104 A CB -0.650 18.326 19.000 -0.039 0.000 0.814 104 A HN 0.370 nan 8.150 nan 0.000 0.444 105 Q N -0.329 119.437 119.800 -0.056 0.000 2.020 105 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 105 Q C 2.193 178.164 176.000 -0.049 0.000 0.982 105 Q CA 2.504 58.270 55.803 -0.063 0.000 0.838 105 Q CB -0.947 27.732 28.738 -0.097 0.000 0.899 105 Q HN 0.641 nan 8.270 nan 0.000 0.423 106 T N 0.682 115.205 114.554 -0.052 0.000 2.643 106 T HA -0.123 4.226 4.350 -0.001 0.000 0.264 106 T C 1.832 176.491 174.700 -0.067 0.000 1.045 106 T CA 1.468 63.534 62.100 -0.057 0.000 1.155 106 T CB -0.439 68.406 68.868 -0.038 0.000 0.863 106 T HN 0.195 nan 8.240 nan 0.000 0.420 107 L N 0.839 122.036 121.223 -0.042 0.000 2.131 107 L HA -0.017 4.322 4.340 -0.001 0.000 0.210 107 L C 2.928 179.814 176.870 0.027 0.000 1.092 107 L CA 1.206 56.023 54.840 -0.037 0.000 0.759 107 L CB -0.950 41.111 42.059 0.003 0.000 0.903 107 L HN 0.378 nan 8.230 nan 0.000 0.435 108 G N -0.477 108.328 108.800 0.007 0.000 2.459 108 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 108 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 108 G C 1.550 176.500 174.900 0.084 0.000 1.183 108 G CA 1.358 46.478 45.100 0.034 0.000 0.776 108 G HN 0.336 nan 8.290 nan 0.000 0.552 109 T N 1.554 116.127 114.554 0.033 0.000 2.652 109 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 109 T C 2.382 177.108 174.700 0.042 0.000 1.039 109 T CA 1.293 63.410 62.100 0.028 0.000 1.153 109 T CB -0.270 68.594 68.868 -0.007 0.000 0.863 109 T HN 0.241 nan 8.240 nan 0.000 0.428 110 I N 0.334 120.912 120.570 0.015 0.000 2.151 110 I HA -0.187 3.982 4.170 -0.001 0.000 0.243 110 I C 2.134 178.319 176.117 0.113 0.000 1.080 110 I CA 1.498 62.806 61.300 0.014 0.000 1.339 110 I CB -0.422 37.491 38.000 -0.146 0.000 1.039 110 I HN 0.120 nan 8.210 nan 0.000 0.409 111 F N 0.941 120.910 119.950 0.031 0.000 2.494 111 F HA -0.209 4.320 4.527 0.004 0.000 0.298 111 F C 2.094 177.926 175.800 0.054 0.000 1.106 111 F CA 1.543 59.589 58.000 0.075 0.000 1.452 111 F CB -0.147 38.908 39.000 0.092 0.000 1.085 111 F HN -0.019 nan 8.300 nan 0.000 0.569 112 T N -1.652 112.942 114.554 0.066 0.000 3.114 112 T HA 0.020 4.369 4.350 -0.001 0.000 0.240 112 T C 1.478 176.164 174.700 -0.024 0.000 0.983 112 T CA 0.582 62.681 62.100 -0.001 0.000 1.151 112 T CB 0.078 68.984 68.868 0.063 0.000 0.974 112 T HN -0.010 nan 8.240 nan 0.000 0.442 113 E N 1.236 121.438 120.200 0.004 0.000 2.051 113 E HA 0.077 4.426 4.350 -0.001 0.000 0.189 113 E C 0.726 177.326 176.600 -0.001 0.000 0.979 113 E CA 0.643 57.044 56.400 0.000 0.000 0.803 113 E CB 0.083 29.787 29.700 0.007 0.000 0.761 113 E HN 0.340 nan 8.360 nan 0.000 0.451 114 Q N -0.005 119.803 119.800 0.012 0.000 2.392 114 Q HA 0.116 4.456 4.340 -0.001 0.000 0.262 114 Q C 0.956 176.959 176.000 0.005 0.000 1.003 114 Q CA 0.485 56.306 55.803 0.030 0.000 0.888 114 Q CB 1.129 29.918 28.738 0.085 0.000 1.260 114 Q HN 0.239 nan 8.270 nan 0.000 0.435 115 A N 3.442 126.266 122.820 0.008 0.000 1.851 115 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 115 A C 1.003 178.573 177.584 -0.022 0.000 1.195 115 A CA 1.536 53.565 52.037 -0.012 0.000 0.622 115 A CB 0.009 19.006 19.000 -0.005 0.000 0.831 115 A HN 0.556 nan 8.150 nan 0.000 0.444 116 K N 0.781 121.185 120.400 0.006 0.000 2.274 116 K HA 0.367 4.687 4.320 -0.001 0.000 0.262 116 K C -3.114 173.526 176.600 0.067 0.000 0.961 116 K CA -2.388 53.903 56.287 0.006 0.000 0.833 116 K CB 1.558 34.058 32.500 0.001 0.000 1.102 116 K HN 0.111 nan 8.250 nan 0.000 0.436 117 P HA 0.062 nan 4.420 nan 0.000 0.274 117 P C -0.628 176.848 177.300 0.293 0.000 1.237 117 P CA -0.266 62.957 63.100 0.205 0.000 0.793 117 P CB 0.281 32.115 31.700 0.224 0.000 0.977 118 Y N 0.610 120.998 120.300 0.146 0.000 2.526 118 Y HA -0.007 4.541 4.550 -0.003 0.000 0.330 118 Y C 1.380 177.349 175.900 0.116 0.000 1.156 118 Y CA 0.424 58.595 58.100 0.119 0.000 1.419 118 Y CB -0.066 38.475 38.460 0.136 0.000 1.250 118 Y HN 0.362 nan 8.280 nan 0.000 0.540 119 E N 3.683 123.948 120.200 0.108 0.000 2.028 119 E HA 0.355 4.705 4.350 -0.001 0.000 0.275 119 E C -0.857 175.824 176.600 0.135 0.000 1.171 119 E CA -0.345 56.095 56.400 0.066 0.000 1.186 119 E CB 0.005 29.705 29.700 -0.001 0.000 1.256 119 E HN 0.381 nan 8.360 nan 0.000 0.474 120 V N -1.574 118.475 119.914 0.224 0.000 3.159 120 V HA 0.623 4.742 4.120 -0.001 0.000 0.308 120 V C -0.805 175.411 176.094 0.204 0.000 1.190 120 V CA -1.103 61.345 62.300 0.247 0.000 1.037 120 V CB 2.424 34.443 31.823 0.328 0.000 1.060 120 V HN 0.346 nan 8.190 nan 0.000 0.437 121 E N 1.244 121.509 120.200 0.110 0.000 2.304 121 E HA 0.650 4.999 4.350 -0.001 0.000 0.277 121 E C -2.235 174.310 176.600 -0.092 0.000 0.898 121 E CA -0.704 55.718 56.400 0.037 0.000 0.764 121 E CB 2.218 31.950 29.700 0.054 0.000 1.216 121 E HN 0.695 nan 8.360 nan 0.000 0.419 122 L N 2.625 123.764 121.223 -0.140 0.000 2.322 122 L HA 0.606 4.946 4.340 -0.001 0.000 0.269 122 L C -0.811 175.916 176.870 -0.239 0.000 1.012 122 L CA -0.787 53.868 54.840 -0.308 0.000 0.815 122 L CB 1.818 43.655 42.059 -0.370 0.000 1.295 122 L HN 0.705 nan 8.230 nan 0.000 0.438 123 C N 2.236 121.334 119.300 -0.335 0.000 2.432 123 C HA 0.788 5.248 4.460 -0.001 0.000 0.334 123 C C -0.909 174.046 174.990 -0.058 0.000 1.155 123 C CA -0.517 58.431 59.018 -0.117 0.000 1.335 123 C CB 0.505 28.230 27.740 -0.025 0.000 1.964 123 C HN 0.492 nan 8.230 nan 0.000 0.444 124 V N 5.633 125.631 119.914 0.141 0.000 2.398 124 V HA 0.832 4.951 4.120 -0.001 0.000 0.286 124 V C 0.498 176.813 176.094 0.368 0.000 1.026 124 V CA -0.074 62.395 62.300 0.281 0.000 0.868 124 V CB 1.362 33.387 31.823 0.336 0.000 0.982 124 V HN 1.130 nan 8.190 nan 0.000 0.443 125 A N 4.048 127.107 122.820 0.399 0.000 2.356 125 A HA 0.808 5.127 4.320 -0.001 0.000 0.310 125 A C -0.630 177.143 177.584 0.314 0.000 1.075 125 A CA -0.582 51.657 52.037 0.336 0.000 0.746 125 A CB 1.444 20.640 19.000 0.326 0.000 1.221 125 A HN 0.820 nan 8.150 nan 0.000 0.443 126 E N 1.164 121.508 120.200 0.240 0.000 2.256 126 E HA 0.647 4.996 4.350 -0.001 0.000 0.267 126 E C -1.945 174.739 176.600 0.140 0.000 0.892 126 E CA -0.623 55.904 56.400 0.212 0.000 0.775 126 E CB 2.259 32.101 29.700 0.236 0.000 1.207 126 E HN 0.584 nan 8.360 nan 0.000 0.420 127 V N 3.209 123.198 119.914 0.125 0.000 2.612 127 V HA 0.572 4.691 4.120 -0.001 0.000 0.301 127 V C -0.544 175.599 176.094 0.081 0.000 1.059 127 V CA -0.132 62.218 62.300 0.084 0.000 0.886 127 V CB 1.212 33.077 31.823 0.069 0.000 1.007 127 V HN 0.981 nan 8.190 nan 0.000 0.426 128 A N 6.168 129.045 122.820 0.095 0.000 2.617 128 A HA -0.035 4.285 4.320 -0.001 0.000 0.232 128 A C 0.514 178.190 177.584 0.154 0.000 1.027 128 A CA 0.780 52.906 52.037 0.148 0.000 0.806 128 A CB -0.443 18.612 19.000 0.092 0.000 0.908 128 A HN 0.991 nan 8.150 nan 0.000 0.484 129 H N 0.566 119.689 119.070 0.089 0.000 2.895 129 H HA -0.018 4.538 4.556 -0.001 0.000 0.371 129 H C 1.126 176.530 175.328 0.126 0.000 1.219 129 H CA 0.854 56.975 56.048 0.121 0.000 1.431 129 H CB 0.209 30.040 29.762 0.115 0.000 1.414 129 H HN 0.836 nan 8.280 nan 0.000 0.617 130 Y N 1.959 122.345 120.300 0.142 0.000 1.940 130 Y HA -0.325 4.225 4.550 -0.001 0.000 0.250 130 Y C 2.420 178.362 175.900 0.070 0.000 1.132 130 Y CA 2.296 60.445 58.100 0.083 0.000 1.079 130 Y CB -0.951 37.551 38.460 0.069 0.000 0.940 130 Y HN 0.767 nan 8.280 nan 0.000 0.490 131 G N -0.017 108.751 108.800 -0.052 0.000 2.446 131 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.217 131 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.217 131 G C 0.628 175.467 174.900 -0.102 0.000 1.168 131 G CA 0.563 45.560 45.100 -0.171 0.000 0.771 131 G HN 0.554 nan 8.290 nan 0.000 0.551 132 E N 1.019 121.218 120.200 -0.002 0.000 2.537 132 E HA 0.083 4.432 4.350 -0.001 0.000 0.269 132 E C -0.392 176.200 176.600 -0.013 0.000 1.038 132 E CA 0.764 57.170 56.400 0.011 0.000 0.977 132 E CB 0.242 29.980 29.700 0.063 0.000 0.973 132 E HN 0.270 nan 8.360 nan 0.000 0.456 133 T N 1.826 116.373 114.554 -0.013 0.000 2.847 133 T HA 0.611 4.960 4.350 -0.001 0.000 0.291 133 T C -0.685 174.014 174.700 -0.002 0.000 0.998 133 T CA -1.019 61.070 62.100 -0.019 0.000 0.967 133 T CB 1.573 70.420 68.868 -0.036 0.000 0.954 133 T HN 0.394 nan 8.240 nan 0.000 0.441 134 K N 1.144 121.549 120.400 0.007 0.000 2.527 134 K HA 0.451 4.771 4.320 -0.001 0.000 0.260 134 K C -0.703 175.901 176.600 0.006 0.000 0.937 134 K CA -0.855 55.441 56.287 0.015 0.000 0.826 134 K CB 1.779 34.303 32.500 0.040 0.000 1.359 134 K HN 0.386 nan 8.250 nan 0.000 0.434 135 R N 3.708 124.207 120.500 -0.001 0.000 2.457 135 R HA 0.109 4.448 4.340 -0.001 0.000 0.335 135 R C -2.117 174.174 176.300 -0.015 0.000 1.003 135 R CA -1.165 54.928 56.100 -0.013 0.000 1.003 135 R CB -0.201 30.084 30.300 -0.024 0.000 0.950 135 R HN 0.491 nan 8.270 nan 0.000 0.428 136 P HA -0.038 nan 4.420 nan 0.000 0.264 136 P C -0.555 176.715 177.300 -0.050 0.000 1.179 136 P CA 0.368 63.462 63.100 -0.010 0.000 0.763 136 P CB 0.556 32.251 31.700 -0.009 0.000 0.806 137 E N 1.673 121.842 120.200 -0.052 0.000 2.199 137 E HA 0.549 4.898 4.350 -0.001 0.000 0.269 137 E C -1.096 175.363 176.600 -0.236 0.000 0.899 137 E CA -0.648 55.642 56.400 -0.183 0.000 0.772 137 E CB 0.817 30.423 29.700 -0.157 0.000 1.155 137 E HN 0.318 nan 8.360 nan 0.000 0.408 138 L N 4.226 125.201 121.223 -0.414 0.000 2.381 138 L HA 0.500 4.839 4.340 -0.001 0.000 0.274 138 L C -1.279 175.309 176.870 -0.469 0.000 0.988 138 L CA -0.939 53.725 54.840 -0.294 0.000 0.824 138 L CB 1.092 43.047 42.059 -0.174 0.000 1.263 138 L HN 0.596 nan 8.230 nan 0.000 0.410 139 Y N 1.701 122.009 120.300 0.014 0.000 2.376 139 Y HA 0.554 5.103 4.550 -0.002 0.000 0.340 139 Y C -0.058 175.832 175.900 -0.017 0.000 0.965 139 Y CA -0.679 57.420 58.100 -0.002 0.000 1.078 139 Y CB 2.226 40.703 38.460 0.028 0.000 1.193 139 Y HN 0.451 nan 8.280 nan 0.000 0.452 140 R N 3.381 123.943 120.500 0.103 0.000 2.393 140 R HA 0.654 4.994 4.340 -0.001 0.000 0.315 140 R C -1.873 174.434 176.300 0.011 0.000 0.952 140 R CA -0.754 55.360 56.100 0.023 0.000 0.842 140 R CB 0.697 30.982 30.300 -0.026 0.000 1.163 140 R HN 0.669 nan 8.270 nan 0.000 0.450 141 I N 3.426 123.987 120.570 -0.015 0.000 2.389 141 I HA 0.249 4.419 4.170 -0.001 0.000 0.288 141 I C 0.684 176.764 176.117 -0.062 0.000 0.999 141 I CA -0.446 60.833 61.300 -0.034 0.000 1.129 141 I CB 1.909 39.905 38.000 -0.006 0.000 1.288 141 I HN 0.593 nan 8.210 nan 0.000 0.444 142 T N 1.375 115.861 114.554 -0.112 0.000 2.862 142 T HA 0.276 4.626 4.350 -0.001 0.000 0.276 142 T C 1.228 175.832 174.700 -0.160 0.000 0.974 142 T CA -0.267 61.736 62.100 -0.161 0.000 0.966 142 T CB 0.456 69.121 68.868 -0.338 0.000 1.072 142 T HN 0.604 nan 8.240 nan 0.000 0.538 143 Y N 0.350 120.627 120.300 -0.040 0.000 2.274 143 Y HA -0.022 4.528 4.550 -0.001 0.000 0.290 143 Y C 1.723 177.558 175.900 -0.109 0.000 1.145 143 Y CA 1.281 59.384 58.100 0.006 0.000 1.203 143 Y CB -1.174 37.339 38.460 0.089 0.000 0.984 143 Y HN 0.730 nan 8.280 nan 0.000 0.533 144 D N -0.693 119.260 120.400 -0.744 0.000 2.340 144 D HA 0.197 4.836 4.640 -0.001 0.000 0.220 144 D C 1.757 177.784 176.300 -0.455 0.000 1.039 144 D CA 0.676 54.102 54.000 -0.956 0.000 0.866 144 D CB 0.083 40.064 40.800 -1.364 0.000 0.913 144 D HN 0.529 nan 8.370 nan 0.000 0.523 145 G N -0.755 107.881 108.800 -0.272 0.000 2.175 145 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.244 145 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.244 145 G C 0.355 175.165 174.900 -0.149 0.000 0.982 145 G CA 0.077 45.089 45.100 -0.146 0.000 0.641 145 G HN 0.382 nan 8.290 nan 0.000 0.527 146 S N 0.304 115.876 115.700 -0.214 0.000 2.576 146 S HA 0.620 5.089 4.470 -0.001 0.000 0.276 146 S C 0.119 174.650 174.600 -0.114 0.000 1.339 146 S CA 0.087 58.187 58.200 -0.167 0.000 1.039 146 S CB 1.322 64.397 63.200 -0.209 0.000 0.902 146 S HN 0.611 nan 8.310 nan 0.000 0.516 147 I N 2.029 122.556 120.570 -0.073 0.000 2.534 147 I HA 0.668 4.837 4.170 -0.001 0.000 0.288 147 I C -0.934 175.179 176.117 -0.005 0.000 1.077 147 I CA -0.484 60.799 61.300 -0.028 0.000 1.051 147 I CB 1.296 39.284 38.000 -0.020 0.000 1.234 147 I HN 0.723 nan 8.210 nan 0.000 0.425 148 A N 5.933 128.764 122.820 0.018 0.000 2.515 148 A HA 0.723 5.042 4.320 -0.001 0.000 0.296 148 A C -1.598 176.009 177.584 0.039 0.000 1.094 148 A CA -0.606 51.438 52.037 0.012 0.000 0.718 148 A CB 1.601 20.577 19.000 -0.040 0.000 1.307 148 A HN 0.660 nan 8.150 nan 0.000 0.408 149 D N 1.510 121.903 120.400 -0.012 0.000 2.446 149 D HA 0.430 5.070 4.640 -0.001 0.000 0.251 149 D C -0.711 175.458 176.300 -0.218 0.000 1.137 149 D CA -0.321 53.594 54.000 -0.142 0.000 0.890 149 D CB 1.000 41.663 40.800 -0.228 0.000 1.071 149 D HN 0.287 nan 8.370 nan 0.000 0.528 150 E N 2.273 122.326 120.200 -0.246 0.000 2.373 150 E HA 0.181 4.530 4.350 -0.001 0.000 0.267 150 E C -1.482 174.908 176.600 -0.350 0.000 1.032 150 E CA -1.379 54.836 56.400 -0.309 0.000 0.889 150 E CB 1.060 30.532 29.700 -0.380 0.000 0.984 150 E HN 0.274 nan 8.360 nan 0.000 0.425 151 P HA 0.047 nan 4.420 nan 0.000 0.235 151 P C -0.013 176.932 177.300 -0.591 0.000 1.177 151 P CA 1.075 63.864 63.100 -0.518 0.000 0.785 151 P CB 0.418 31.741 31.700 -0.630 0.000 0.885 152 H N -1.722 117.175 119.070 -0.288 0.000 2.258 152 H HA 0.337 4.893 4.556 -0.001 0.000 0.250 152 H C 0.301 175.518 175.328 -0.185 0.000 0.908 152 H CA -0.002 55.854 56.048 -0.319 0.000 1.096 152 H CB 0.315 29.692 29.762 -0.641 0.000 1.422 152 H HN 0.050 nan 8.280 nan 0.000 0.469 153 F N -1.109 118.722 119.950 -0.199 0.000 2.654 153 F HA 0.675 5.201 4.527 -0.002 0.000 0.308 153 F C -1.857 173.887 175.800 -0.092 0.000 1.108 153 F CA -1.403 56.518 58.000 -0.131 0.000 0.957 153 F CB 1.355 40.270 39.000 -0.142 0.000 1.309 153 F HN -0.280 nan 8.300 nan 0.000 0.446 154 V N 2.837 122.801 119.914 0.083 0.000 2.638 154 V HA 0.688 4.807 4.120 -0.001 0.000 0.306 154 V C -0.873 175.293 176.094 0.121 0.000 1.052 154 V CA -0.759 61.553 62.300 0.021 0.000 0.885 154 V CB 1.993 33.802 31.823 -0.023 0.000 0.999 154 V HN 0.813 nan 8.190 nan 0.000 0.424 155 V N 6.221 126.200 119.914 0.108 0.000 2.628 155 V HA 0.746 4.865 4.120 -0.001 0.000 0.306 155 V C -0.204 175.921 176.094 0.052 0.000 1.045 155 V CA -0.508 61.854 62.300 0.104 0.000 0.905 155 V CB 1.730 33.636 31.823 0.138 0.000 0.997 155 V HN 0.945 nan 8.190 nan 0.000 0.436 156 M N 2.024 121.649 119.600 0.041 0.000 2.426 156 M HA 0.775 5.254 4.480 -0.001 0.000 0.289 156 M C -0.340 175.976 176.300 0.027 0.000 1.168 156 M CA -0.315 55.000 55.300 0.026 0.000 0.933 156 M CB 2.039 34.638 32.600 -0.002 0.000 1.750 156 M HN 1.301 nan 8.290 nan 0.000 0.494 157 G N 0.746 109.569 108.800 0.038 0.000 3.039 157 G HA2 0.441 4.401 3.960 -0.001 0.000 0.686 157 G HA3 0.441 4.401 3.960 -0.001 0.000 0.686 157 G C 0.142 175.068 174.900 0.043 0.000 1.066 157 G CA 0.046 45.172 45.100 0.044 0.000 0.774 157 G HN 2.664 nan 8.290 nan 0.000 0.591 158 G N 0.685 109.511 108.800 0.044 0.000 2.569 158 G HA2 0.189 4.149 3.960 -0.001 0.000 0.259 158 G HA3 0.189 4.149 3.960 -0.001 0.000 0.259 158 G C 0.427 175.349 174.900 0.037 0.000 1.263 158 G CA 0.674 45.796 45.100 0.038 0.000 0.928 158 G HN 2.265 nan 8.290 nan 0.000 0.572 159 T N 1.058 115.631 114.554 0.032 0.000 2.727 159 T HA 0.457 4.806 4.350 -0.001 0.000 0.295 159 T C 1.805 176.525 174.700 0.034 0.000 0.915 159 T CA 0.795 62.913 62.100 0.032 0.000 1.066 159 T CB 0.979 69.862 68.868 0.026 0.000 0.891 159 T HN 1.205 nan 8.240 nan 0.000 0.516 160 T N 0.964 115.542 114.554 0.040 0.000 2.894 160 T HA -0.034 4.315 4.350 -0.001 0.000 0.258 160 T C 1.629 176.358 174.700 0.048 0.000 1.043 160 T CA 0.311 62.439 62.100 0.047 0.000 1.141 160 T CB -0.169 68.730 68.868 0.052 0.000 0.873 160 T HN 0.400 nan 8.240 nan 0.000 0.449 161 E N 2.625 122.850 120.200 0.042 0.000 2.068 161 E HA -0.102 4.247 4.350 -0.001 0.000 0.207 161 E C -0.259 176.361 176.600 0.033 0.000 1.032 161 E CA 2.172 58.596 56.400 0.039 0.000 0.839 161 E CB -1.400 28.319 29.700 0.031 0.000 0.758 161 E HN 0.490 nan 8.360 nan 0.000 0.457 162 P HA -0.111 nan 4.420 nan 0.000 0.217 162 P C 1.343 178.648 177.300 0.008 0.000 1.150 162 P CA 1.337 64.445 63.100 0.014 0.000 0.832 162 P CB -0.004 31.703 31.700 0.012 0.000 0.787 163 I N -0.130 120.450 120.570 0.016 0.000 2.286 163 I HA -0.135 4.035 4.170 -0.001 0.000 0.245 163 I C 2.617 178.737 176.117 0.004 0.000 1.104 163 I CA 1.359 62.664 61.300 0.009 0.000 1.397 163 I CB -0.909 37.105 38.000 0.022 0.000 1.072 163 I HN -0.113 nan 8.210 nan 0.000 0.417 164 A N 0.564 123.414 122.820 0.050 0.000 1.929 164 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 164 A C 2.156 179.775 177.584 0.059 0.000 1.176 164 A CA 1.655 53.761 52.037 0.115 0.000 0.628 164 A CB -0.909 18.202 19.000 0.186 0.000 0.816 164 A HN 0.493 nan 8.150 nan 0.000 0.444 165 N N 0.116 118.837 118.700 0.035 0.000 2.106 165 N HA -0.133 4.606 4.740 -0.001 0.000 0.188 165 N C 1.976 177.467 175.510 -0.031 0.000 1.029 165 N CA 1.070 54.130 53.050 0.017 0.000 0.848 165 N CB -0.179 38.319 38.487 0.018 0.000 1.007 165 N HN 0.384 nan 8.380 nan 0.000 0.423 166 A N 1.325 124.117 122.820 -0.047 0.000 1.948 166 A HA -0.135 4.184 4.320 -0.001 0.000 0.220 166 A C 2.188 179.694 177.584 -0.129 0.000 1.177 166 A CA 1.068 53.064 52.037 -0.069 0.000 0.636 166 A CB -0.646 18.320 19.000 -0.056 0.000 0.815 166 A HN 0.323 nan 8.150 nan 0.000 0.449 167 L N -0.909 120.174 121.223 -0.233 0.000 2.109 167 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 167 L C 2.369 178.967 176.870 -0.452 0.000 1.086 167 L CA 1.140 55.694 54.840 -0.476 0.000 0.760 167 L CB -0.362 41.110 42.059 -0.979 0.000 0.910 167 L HN 0.286 nan 8.230 nan 0.000 0.437 168 K N 0.063 120.310 120.400 -0.256 0.000 2.366 168 K HA -0.234 4.085 4.320 -0.001 0.000 0.202 168 K C 1.479 178.069 176.600 -0.016 0.000 1.045 168 K CA 1.492 57.765 56.287 -0.023 0.000 0.934 168 K CB 0.029 32.570 32.500 0.068 0.000 0.746 168 K HN 0.485 nan 8.250 nan 0.000 0.470 169 E N -1.102 119.067 120.200 -0.052 0.000 2.357 169 E HA -0.034 4.315 4.350 -0.001 0.000 0.202 169 E C 1.783 178.362 176.600 -0.034 0.000 0.855 169 E CA 0.471 56.855 56.400 -0.026 0.000 1.048 169 E CB 0.311 29.995 29.700 -0.025 0.000 1.037 169 E HN 0.173 nan 8.360 nan 0.000 0.499 170 S N 0.455 116.118 115.700 -0.063 0.000 2.474 170 S HA -0.147 4.322 4.470 -0.001 0.000 0.235 170 S C 0.762 175.327 174.600 -0.058 0.000 0.997 170 S CA 0.058 58.219 58.200 -0.065 0.000 0.949 170 S CB -0.493 62.661 63.200 -0.076 0.000 0.766 170 S HN 0.312 nan 8.310 nan 0.000 0.517 171 Y N 3.452 123.638 120.300 -0.190 0.000 2.754 171 Y HA 0.365 4.915 4.550 -0.001 0.000 0.349 171 Y C 0.353 176.196 175.900 -0.095 0.000 1.179 171 Y CA -0.842 57.157 58.100 -0.167 0.000 1.538 171 Y CB -0.532 37.798 38.460 -0.216 0.000 1.200 171 Y HN 0.313 nan 8.280 nan 0.000 0.522 172 A N 7.135 129.648 122.820 -0.512 0.000 2.343 172 A HA 0.160 4.479 4.320 -0.001 0.000 0.305 172 A C 1.472 178.586 177.584 -0.783 0.000 1.308 172 A CA -0.371 51.380 52.037 -0.477 0.000 0.949 172 A CB 0.021 18.872 19.000 -0.248 0.000 1.148 172 A HN 0.939 nan 8.150 nan 0.000 0.545 173 E N 2.419 122.197 120.200 -0.702 0.000 2.095 173 E HA -0.262 4.087 4.350 -0.001 0.000 0.212 173 E C 0.304 176.750 176.600 -0.256 0.000 1.044 173 E CA 2.025 58.135 56.400 -0.483 0.000 0.857 173 E CB 0.115 29.748 29.700 -0.112 0.000 0.764 173 E HN 0.784 nan 8.360 nan 0.000 0.462 174 N N -0.440 118.158 118.700 -0.170 0.000 2.699 174 N HA 0.261 5.000 4.740 -0.001 0.000 0.317 174 N C -0.883 174.587 175.510 -0.067 0.000 1.661 174 N CA 0.310 53.309 53.050 -0.086 0.000 0.979 174 N CB 0.675 39.128 38.487 -0.056 0.000 1.329 174 N HN 0.237 nan 8.380 nan 0.000 0.497 175 A N -0.192 122.584 122.820 -0.074 0.000 2.387 175 A HA 0.370 4.689 4.320 -0.001 0.000 0.251 175 A C 0.703 178.343 177.584 0.094 0.000 1.113 175 A CA -0.215 51.808 52.037 -0.023 0.000 0.794 175 A CB 0.033 18.997 19.000 -0.060 0.000 1.069 175 A HN 0.409 nan 8.150 nan 0.000 0.506 176 S N -1.452 114.293 115.700 0.074 0.000 2.672 176 S HA 0.328 4.797 4.470 -0.001 0.000 0.276 176 S C 1.134 175.798 174.600 0.107 0.000 1.207 176 S CA -0.201 58.072 58.200 0.122 0.000 1.002 176 S CB 0.668 63.894 63.200 0.042 0.000 0.998 176 S HN 1.075 nan 8.310 nan 0.000 0.542 177 L N 3.350 124.639 121.223 0.109 0.000 2.012 177 L HA -0.017 4.322 4.340 -0.001 0.000 0.210 177 L C 2.650 179.416 176.870 -0.174 0.000 1.073 177 L CA 2.833 57.556 54.840 -0.194 0.000 0.748 177 L CB -1.420 40.607 42.059 -0.053 0.000 0.891 177 L HN 0.939 nan 8.230 nan 0.000 0.431 178 T N -2.144 112.366 114.554 -0.073 0.000 2.951 178 T HA -0.119 4.230 4.350 -0.001 0.000 0.268 178 T C 1.417 176.078 174.700 -0.065 0.000 1.073 178 T CA 1.574 63.635 62.100 -0.065 0.000 1.134 178 T CB -0.274 68.573 68.868 -0.036 0.000 0.884 178 T HN 0.471 nan 8.240 nan 0.000 0.479 179 D N 0.678 121.045 120.400 -0.055 0.000 2.120 179 D HA 0.212 4.851 4.640 -0.001 0.000 0.202 179 D C 2.379 178.634 176.300 -0.074 0.000 0.972 179 D CA 1.129 55.096 54.000 -0.054 0.000 0.837 179 D CB -0.284 40.493 40.800 -0.039 0.000 0.989 179 D HN 0.444 nan 8.370 nan 0.000 0.469 180 A N 0.329 123.092 122.820 -0.095 0.000 1.930 180 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 180 A C 2.053 179.564 177.584 -0.122 0.000 1.175 180 A CA 0.871 52.842 52.037 -0.111 0.000 0.627 180 A CB -0.700 18.216 19.000 -0.141 0.000 0.815 180 A HN 0.271 nan 8.150 nan 0.000 0.443 181 L N -0.088 121.047 121.223 -0.147 0.000 2.046 181 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 181 L C 2.459 179.284 176.870 -0.074 0.000 1.077 181 L CA 2.490 57.261 54.840 -0.114 0.000 0.747 181 L CB -0.486 41.503 42.059 -0.116 0.000 0.896 181 L HN 0.463 nan 8.230 nan 0.000 0.432 182 R N -0.041 120.418 120.500 -0.068 0.000 2.097 182 R HA -0.198 4.141 4.340 -0.001 0.000 0.236 182 R C 2.110 178.379 176.300 -0.052 0.000 1.135 182 R CA 2.355 58.423 56.100 -0.052 0.000 0.934 182 R CB -0.689 29.582 30.300 -0.049 0.000 0.846 182 R HN 0.363 nan 8.270 nan 0.000 0.431 183 I N 1.157 121.691 120.570 -0.059 0.000 2.194 183 I HA -0.251 3.918 4.170 -0.001 0.000 0.246 183 I C 2.385 178.468 176.117 -0.058 0.000 1.093 183 I CA 1.713 62.977 61.300 -0.060 0.000 1.355 183 I CB -1.739 36.221 38.000 -0.068 0.000 1.046 183 I HN 0.455 nan 8.210 nan 0.000 0.413 184 A N 0.675 123.463 122.820 -0.054 0.000 1.825 184 A HA -0.146 4.173 4.320 -0.001 0.000 0.214 184 A C 2.500 180.064 177.584 -0.034 0.000 1.206 184 A CA 2.065 54.077 52.037 -0.043 0.000 0.609 184 A CB -1.194 17.783 19.000 -0.039 0.000 0.851 184 A HN 0.203 nan 8.150 nan 0.000 0.445 185 V N 0.208 120.103 119.914 -0.031 0.000 2.370 185 V HA -0.319 3.800 4.120 -0.001 0.000 0.252 185 V C 2.996 179.077 176.094 -0.021 0.000 1.068 185 V CA 2.186 64.473 62.300 -0.021 0.000 1.061 185 V CB -1.416 30.394 31.823 -0.022 0.000 0.656 185 V HN 0.655 nan 8.190 nan 0.000 0.455 186 A N -0.013 122.789 122.820 -0.029 0.000 1.855 186 A HA -0.064 4.255 4.320 -0.001 0.000 0.215 186 A C 2.452 180.018 177.584 -0.030 0.000 1.191 186 A CA 1.945 53.965 52.037 -0.028 0.000 0.613 186 A CB -0.889 18.091 19.000 -0.033 0.000 0.829 186 A HN 0.590 nan 8.150 nan 0.000 0.442 187 A N -0.710 122.086 122.820 -0.040 0.000 1.978 187 A HA -0.064 4.255 4.320 -0.001 0.000 0.220 187 A C 2.196 179.764 177.584 -0.027 0.000 1.170 187 A CA 1.558 53.567 52.037 -0.046 0.000 0.636 187 A CB -0.540 18.414 19.000 -0.077 0.000 0.810 187 A HN 0.530 nan 8.150 nan 0.000 0.448 188 L N -1.045 120.167 121.223 -0.018 0.000 2.072 188 L HA -0.089 4.250 4.340 -0.001 0.000 0.205 188 L C 2.685 179.554 176.870 -0.001 0.000 1.079 188 L CA 1.006 55.844 54.840 -0.003 0.000 0.752 188 L CB -0.224 41.837 42.059 0.003 0.000 0.906 188 L HN 0.311 nan 8.230 nan 0.000 0.436 189 R N -0.489 120.008 120.500 -0.005 0.000 2.193 189 R HA -0.131 4.208 4.340 -0.001 0.000 0.229 189 R C 2.168 178.466 176.300 -0.003 0.000 1.110 189 R CA 0.910 57.008 56.100 -0.003 0.000 0.988 189 R CB -0.395 29.901 30.300 -0.006 0.000 0.871 189 R HN 0.427 nan 8.270 nan 0.000 0.458 190 A N 0.895 123.710 122.820 -0.007 0.000 1.972 190 A HA -0.064 4.255 4.320 -0.001 0.000 0.219 190 A C 1.615 179.200 177.584 0.001 0.000 1.169 190 A CA 1.495 53.528 52.037 -0.006 0.000 0.635 190 A CB -0.313 18.680 19.000 -0.012 0.000 0.810 190 A HN 0.363 nan 8.150 nan 0.000 0.446 191 G N -0.378 108.424 108.800 0.004 0.000 3.714 191 G HA2 0.465 4.424 3.960 -0.001 0.000 0.276 191 G HA3 0.465 4.424 3.960 -0.001 0.000 0.276 191 G C -0.209 174.698 174.900 0.011 0.000 1.058 191 G CA 0.678 45.784 45.100 0.010 0.000 1.700 191 G HN 0.513 nan 8.290 nan 0.000 0.605 204 G N 1.114 109.916 108.800 0.003 0.000 2.305 204 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.287 204 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.287 204 G C 0.037 174.937 174.900 -0.000 0.000 1.036 204 G CA 0.360 45.461 45.100 0.001 0.000 0.887 204 G HN 0.630 nan 8.290 nan 0.000 0.505 205 V N -0.303 119.612 119.914 0.001 0.000 3.403 205 V HA 0.637 4.756 4.120 -0.001 0.000 0.305 205 V C 1.899 177.993 176.094 0.001 0.000 1.060 205 V CA 0.200 62.500 62.300 0.000 0.000 1.053 205 V CB 1.282 33.105 31.823 0.000 0.000 1.198 205 V HN 1.024 nan 8.190 nan 0.000 0.447 206 A N 0.591 123.411 122.820 0.001 0.000 2.207 206 A HA 0.049 4.368 4.320 -0.001 0.000 0.205 206 A C 1.240 178.827 177.584 0.006 0.000 1.310 206 A CA 1.016 53.054 52.037 0.002 0.000 0.926 206 A CB -0.574 18.426 19.000 0.000 0.000 0.778 206 A HN 0.575 nan 8.150 nan 0.000 0.497 207 S N -0.062 115.642 115.700 0.007 0.000 2.222 207 S HA 0.558 5.027 4.470 -0.001 0.000 0.173 207 S C -0.345 174.264 174.600 0.015 0.000 1.466 207 S CA -0.527 57.679 58.200 0.010 0.000 1.184 207 S CB -1.069 62.135 63.200 0.008 0.000 1.168 207 S HN 0.607 nan 8.310 nan 0.000 0.475 208 L N -0.677 120.557 121.223 0.019 0.000 2.741 208 L HA 0.747 5.086 4.340 -0.001 0.000 0.256 208 L C -0.838 176.053 176.870 0.035 0.000 1.084 208 L CA -0.940 53.916 54.840 0.027 0.000 1.021 208 L CB 0.794 42.868 42.059 0.024 0.000 1.588 208 L HN 0.075 nan 8.230 nan 0.000 0.368 209 E N 0.044 120.271 120.200 0.045 0.000 2.191 209 E HA 0.736 5.086 4.350 -0.001 0.000 0.263 209 E C -1.884 174.754 176.600 0.062 0.000 0.881 209 E CA -0.642 55.793 56.400 0.059 0.000 0.757 209 E CB 2.313 32.060 29.700 0.077 0.000 1.147 209 E HN 0.505 nan 8.360 nan 0.000 0.414 210 V N 2.323 122.269 119.914 0.054 0.000 2.686 210 V HA 0.831 4.950 4.120 -0.001 0.000 0.306 210 V C -0.726 175.386 176.094 0.029 0.000 1.065 210 V CA -0.499 61.828 62.300 0.045 0.000 0.894 210 V CB 1.643 33.470 31.823 0.007 0.000 1.004 210 V HN 0.794 nan 8.190 nan 0.000 0.424 211 A N 3.719 126.568 122.820 0.049 0.000 2.609 211 A HA 0.990 5.310 4.320 -0.001 0.000 0.291 211 A C -1.137 176.446 177.584 -0.002 0.000 1.096 211 A CA -0.405 51.592 52.037 -0.068 0.000 0.684 211 A CB 2.234 21.130 19.000 -0.174 0.000 1.282 211 A HN 1.705 nan 8.150 nan 0.000 0.412 212 V N -1.619 118.213 119.914 -0.136 0.000 2.962 212 V HA 0.805 4.924 4.120 -0.001 0.000 0.313 212 V C -1.184 174.926 176.094 0.026 0.000 1.099 212 V CA -0.911 61.380 62.300 -0.015 0.000 0.971 212 V CB 1.655 33.479 31.823 0.001 0.000 1.028 212 V HN 0.700 nan 8.190 nan 0.000 0.430 213 L N 2.812 124.126 121.223 0.152 0.000 2.352 213 L HA 0.443 4.782 4.340 -0.001 0.000 0.272 213 L C 0.108 177.069 176.870 0.151 0.000 1.109 213 L CA 0.334 55.296 54.840 0.203 0.000 0.952 213 L CB -0.218 41.995 42.059 0.256 0.000 1.314 213 L HN 0.869 nan 8.230 nan 0.000 0.427 214 D N 2.110 122.587 120.400 0.127 0.000 2.367 214 D HA 0.170 4.809 4.640 -0.001 0.000 0.255 214 D C 1.329 177.686 176.300 0.094 0.000 1.300 214 D CA 0.263 54.330 54.000 0.111 0.000 0.959 214 D CB 1.084 41.943 40.800 0.097 0.000 1.064 214 D HN 0.541 nan 8.370 nan 0.000 0.509 215 A N 4.170 127.020 122.820 0.050 0.000 2.131 215 A HA -0.252 4.067 4.320 -0.001 0.000 0.220 215 A C 2.000 179.627 177.584 0.072 0.000 1.158 215 A CA 1.176 53.238 52.037 0.041 0.000 0.665 215 A CB -0.391 18.595 19.000 -0.023 0.000 0.795 215 A HN 0.580 nan 8.150 nan 0.000 0.460 216 N N -0.211 118.536 118.700 0.080 0.000 2.457 216 N HA -0.049 4.690 4.740 -0.001 0.000 0.180 216 N C 0.579 176.270 175.510 0.302 0.000 1.050 216 N CA 0.158 53.286 53.050 0.131 0.000 0.906 216 N CB -0.147 38.391 38.487 0.085 0.000 0.968 216 N HN 0.263 nan 8.380 nan 0.000 0.445 217 R N 0.875 121.504 120.500 0.216 0.000 2.679 217 R HA 0.049 4.388 4.340 -0.001 0.000 0.268 217 R C -1.544 174.857 176.300 0.168 0.000 1.044 217 R CA -1.085 55.113 56.100 0.162 0.000 1.105 217 R CB -0.206 30.159 30.300 0.107 0.000 0.989 217 R HN 0.189 nan 8.270 nan 0.000 0.447 218 P HA -0.072 nan 4.420 nan 0.000 0.212 218 P C 0.984 178.231 177.300 -0.088 0.000 1.180 218 P CA 1.267 64.161 63.100 -0.343 0.000 0.906 218 P CB 0.286 31.776 31.700 -0.351 0.000 0.782 219 R N -1.530 118.944 120.500 -0.043 0.000 2.006 219 R HA 0.234 4.573 4.340 -0.001 0.000 0.181 219 R C 0.590 176.895 176.300 0.008 0.000 1.617 219 R CA -0.118 55.977 56.100 -0.008 0.000 1.276 219 R CB 0.290 30.574 30.300 -0.025 0.000 1.107 219 R HN -0.144 nan 8.270 nan 0.000 0.474 220 R N 1.520 122.026 120.500 0.009 0.000 2.309 220 R HA 0.148 4.487 4.340 -0.001 0.000 0.331 220 R C -0.264 176.100 176.300 0.107 0.000 1.116 220 R CA 0.097 56.221 56.100 0.040 0.000 0.970 220 R CB 1.137 31.456 30.300 0.030 0.000 1.024 220 R HN 0.379 nan 8.270 nan 0.000 0.472 221 A N 4.098 126.995 122.820 0.128 0.000 2.281 221 A HA 0.010 4.330 4.320 -0.001 0.000 0.231 221 A C -0.107 177.624 177.584 0.244 0.000 1.317 221 A CA 0.047 52.180 52.037 0.159 0.000 0.959 221 A CB -0.327 18.753 19.000 0.132 0.000 0.900 221 A HN 0.569 nan 8.150 nan 0.000 0.497 222 F N -0.108 119.896 119.950 0.089 0.000 2.480 222 F HA 0.700 5.226 4.527 -0.001 0.000 0.329 222 F C 0.225 176.083 175.800 0.097 0.000 1.091 222 F CA -1.032 57.036 58.000 0.115 0.000 0.972 222 F CB 1.172 40.233 39.000 0.102 0.000 1.150 222 F HN 0.123 nan 8.300 nan 0.000 0.467 223 R N 5.091 125.277 120.500 -0.523 0.000 2.522 223 R HA 0.331 4.670 4.340 -0.001 0.000 0.273 223 R C -1.333 174.664 176.300 -0.504 0.000 1.133 223 R CA -0.778 55.124 56.100 -0.329 0.000 0.969 223 R CB 1.562 31.795 30.300 -0.112 0.000 1.235 223 R HN 0.781 nan 8.270 nan 0.000 0.433 224 R N 3.425 123.755 120.500 -0.283 0.000 2.390 224 R HA 0.291 4.630 4.340 -0.001 0.000 0.291 224 R C -0.146 176.109 176.300 -0.076 0.000 1.070 224 R CA -0.644 55.366 56.100 -0.149 0.000 1.014 224 R CB 0.699 31.012 30.300 0.021 0.000 1.007 224 R HN 0.277 nan 8.270 nan 0.000 0.466 225 I N 1.982 122.518 120.570 -0.057 0.000 2.297 225 I HA 0.013 4.182 4.170 -0.001 0.000 0.291 225 I C 1.239 177.351 176.117 -0.008 0.000 1.033 225 I CA 0.429 61.710 61.300 -0.031 0.000 1.253 225 I CB 1.355 39.332 38.000 -0.040 0.000 1.396 225 I HN 0.615 nan 8.210 nan 0.000 0.476 226 T N 3.835 118.389 114.554 -0.000 0.000 3.141 226 T HA 0.176 4.525 4.350 -0.001 0.000 0.391 226 T C 1.429 176.133 174.700 0.007 0.000 1.170 226 T CA 0.630 62.736 62.100 0.010 0.000 1.054 226 T CB 0.251 69.126 68.868 0.012 0.000 1.487 226 T HN 0.708 nan 8.240 nan 0.000 0.530 227 G N 0.026 108.831 108.800 0.008 0.000 2.473 227 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.212 227 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.212 227 G C 1.993 176.894 174.900 0.002 0.000 1.211 227 G CA 0.990 46.094 45.100 0.006 0.000 0.813 227 G HN 0.776 nan 8.290 nan 0.000 0.541 228 S N 1.629 117.331 115.700 0.003 0.000 2.356 228 S HA 0.069 4.538 4.470 -0.001 0.000 0.223 228 S C 2.649 177.248 174.600 -0.001 0.000 1.032 228 S CA 1.609 59.809 58.200 0.001 0.000 1.005 228 S CB -0.730 62.471 63.200 0.002 0.000 0.867 228 S HN 0.595 nan 8.310 nan 0.000 0.449 229 A N 2.094 124.913 122.820 -0.001 0.000 1.940 229 A HA 0.023 4.342 4.320 -0.001 0.000 0.219 229 A C 2.269 179.848 177.584 -0.009 0.000 1.176 229 A CA 1.554 53.589 52.037 -0.004 0.000 0.631 229 A CB -0.938 18.061 19.000 -0.003 0.000 0.814 229 A HN 0.583 nan 8.150 nan 0.000 0.446 230 L N -0.848 120.369 121.223 -0.010 0.000 2.012 230 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 230 L C 2.646 179.507 176.870 -0.015 0.000 1.073 230 L CA 1.897 56.728 54.840 -0.015 0.000 0.748 230 L CB -0.428 41.625 42.059 -0.011 0.000 0.891 230 L HN 0.374 nan 8.230 nan 0.000 0.431 231 Q N 0.259 120.053 119.800 -0.010 0.000 2.133 231 Q HA -0.256 4.083 4.340 -0.001 0.000 0.208 231 Q C 2.177 178.170 176.000 -0.012 0.000 0.991 231 Q CA 1.871 57.668 55.803 -0.010 0.000 0.867 231 Q CB -0.659 28.075 28.738 -0.006 0.000 0.911 231 Q HN 0.724 nan 8.270 nan 0.000 0.417 232 A N -0.383 122.430 122.820 -0.011 0.000 2.259 232 A HA -0.034 4.285 4.320 -0.001 0.000 0.212 232 A C 1.605 179.179 177.584 -0.016 0.000 1.178 232 A CA 0.847 52.877 52.037 -0.011 0.000 0.734 232 A CB -0.154 18.841 19.000 -0.008 0.000 0.774 232 A HN 0.268 nan 8.150 nan 0.000 0.481 233 L N -2.430 118.780 121.223 -0.022 0.000 2.854 233 L HA 0.347 4.686 4.340 -0.001 0.000 0.249 233 L C 0.512 177.363 176.870 -0.033 0.000 1.091 233 L CA 0.001 54.822 54.840 -0.031 0.000 0.935 233 L CB -0.068 41.967 42.059 -0.042 0.000 1.367 233 L HN 0.295 nan 8.230 nan 0.000 0.524 234 L N 0.333 121.540 121.223 -0.027 0.000 2.483 234 L HA 0.179 4.518 4.340 -0.001 0.000 0.275 234 L C 0.152 177.007 176.870 -0.024 0.000 1.220 234 L CA 0.218 55.042 54.840 -0.026 0.000 0.833 234 L CB 0.980 43.028 42.059 -0.019 0.000 1.102 234 L HN -0.148 nan 8.230 nan 0.000 0.490 235 V N 3.941 123.840 119.914 -0.025 0.000 2.498 235 V HA 0.207 4.326 4.120 -0.001 0.000 0.279 235 V C -0.245 175.838 176.094 -0.018 0.000 1.048 235 V CA -0.615 61.671 62.300 -0.024 0.000 0.967 235 V CB 1.351 33.157 31.823 -0.028 0.000 0.988 235 V HN 0.880 nan 8.190 nan 0.000 0.473 236 D N 4.171 124.561 120.400 -0.017 0.000 2.425 236 D HA 0.296 4.936 4.640 -0.001 0.000 0.247 236 D C 0.200 176.492 176.300 -0.013 0.000 1.147 236 D CA 0.408 54.400 54.000 -0.014 0.000 0.879 236 D CB 0.908 41.700 40.800 -0.013 0.000 1.179 236 D HN 0.847 nan 8.370 nan 0.000 0.456 237 Q N 0.000 119.793 119.800 -0.011 0.000 2.315 237 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 237 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 237 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481