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 3mfe_1_Q DATA FIRST_RESID 10 DATA SEQUENCE EQAMRERSEL ARKGIARAKS VVALAYAGGV LFVAENPSRS LQKISELYDR DATA SEQUENCE VGFAAAGKFN EFDNLRRGGI QFADTRGYAY DRRDVTGRQL ANVYAQTLGT DATA SEQUENCE IFTEQAKPYE VELCVAEVAH YGETKRPELY RITYDGSIAD EPHFVVMGGT DATA SEQUENCE TEPIANALKE SYAENASLTD ALRIAVAALR AGSXXXXXXX XXXXXVASLE DATA SEQUENCE VAVLDANRPR RAFRRITGSA LQALL 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.625 176.600 0.041 0.000 1.382 10 E CA 0.000 56.423 56.400 0.039 0.000 0.976 10 E CB 0.000 29.720 29.700 0.033 0.000 0.812 11 Q N 2.140 121.957 119.800 0.029 0.000 2.439 11 Q HA 0.019 4.359 4.340 -0.000 0.000 0.211 11 Q C 1.565 177.578 176.000 0.021 0.000 0.978 11 Q CA 1.638 57.456 55.803 0.027 0.000 0.897 11 Q CB -0.000 28.749 28.738 0.018 0.000 0.956 11 Q HN 0.324 nan 8.270 nan 0.000 0.483 12 A N -0.371 122.458 122.820 0.016 0.000 1.935 12 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 12 A C 1.871 179.452 177.584 -0.005 0.000 1.178 12 A CA 1.016 53.050 52.037 -0.004 0.000 0.640 12 A CB -0.181 18.811 19.000 -0.012 0.000 0.825 12 A HN 0.423 nan 8.150 nan 0.000 0.447 13 M N -0.664 118.959 119.600 0.038 0.000 2.349 13 M HA -0.001 4.479 4.480 -0.000 0.000 0.266 13 M C 2.090 178.480 176.300 0.151 0.000 1.076 13 M CA 1.054 56.420 55.300 0.109 0.000 1.126 13 M CB -0.771 31.930 32.600 0.169 0.000 1.392 13 M HN 0.405 nan 8.290 nan 0.000 0.440 14 R N -0.075 120.481 120.500 0.095 0.000 2.075 14 R HA -0.086 4.254 4.340 -0.000 0.000 0.226 14 R C 2.134 178.473 176.300 0.065 0.000 1.114 14 R CA 1.064 57.218 56.100 0.089 0.000 0.972 14 R CB -0.142 30.195 30.300 0.061 0.000 0.869 14 R HN 0.428 nan 8.270 nan 0.000 0.437 15 E N 1.006 121.226 120.200 0.033 0.000 2.072 15 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 15 E C 1.913 178.510 176.600 -0.006 0.000 0.982 15 E CA 0.901 57.306 56.400 0.009 0.000 0.803 15 E CB 0.214 29.911 29.700 -0.005 0.000 0.755 15 E HN 0.216 nan 8.360 nan 0.000 0.453 16 R N 0.107 120.596 120.500 -0.019 0.000 2.081 16 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 16 R C 2.683 178.987 176.300 0.008 0.000 1.131 16 R CA 1.365 57.426 56.100 -0.064 0.000 0.960 16 R CB -0.464 29.701 30.300 -0.225 0.000 0.856 16 R HN 0.050 nan 8.270 nan 0.000 0.436 17 S N 0.720 116.506 115.700 0.144 0.000 2.368 17 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 17 S C 1.918 176.480 174.600 -0.063 0.000 1.030 17 S CA 1.566 59.870 58.200 0.172 0.000 0.999 17 S CB -0.069 63.333 63.200 0.336 0.000 0.844 17 S HN 0.262 nan 8.310 nan 0.000 0.459 18 E N 0.733 120.929 120.200 -0.007 0.000 2.077 18 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 18 E C 1.912 178.468 176.600 -0.073 0.000 0.989 18 E CA 1.154 57.537 56.400 -0.029 0.000 0.800 18 E CB -0.550 29.149 29.700 -0.001 0.000 0.746 18 E HN 0.469 nan 8.360 nan 0.000 0.452 19 L N 0.160 121.339 121.223 -0.073 0.000 2.046 19 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 19 L C 2.163 178.960 176.870 -0.122 0.000 1.077 19 L CA 2.253 57.048 54.840 -0.075 0.000 0.747 19 L CB -0.970 41.055 42.059 -0.056 0.000 0.896 19 L HN 0.180 nan 8.230 nan 0.000 0.432 20 A N -0.502 122.184 122.820 -0.222 0.000 1.902 20 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 20 A C 2.555 179.933 177.584 -0.343 0.000 1.181 20 A CA 1.770 53.603 52.037 -0.341 0.000 0.623 20 A CB -0.669 17.909 19.000 -0.704 0.000 0.818 20 A HN 0.496 nan 8.150 nan 0.000 0.443 21 R N -0.071 120.207 120.500 -0.370 0.000 2.081 21 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 21 R C 2.088 178.350 176.300 -0.063 0.000 1.131 21 R CA 1.797 57.800 56.100 -0.161 0.000 0.960 21 R CB -0.228 30.030 30.300 -0.070 0.000 0.856 21 R HN 0.540 nan 8.270 nan 0.000 0.436 22 K N -0.903 119.460 120.400 -0.062 0.000 2.057 22 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 22 K C 2.064 178.654 176.600 -0.016 0.000 1.049 22 K CA 1.346 57.617 56.287 -0.027 0.000 0.931 22 K CB -0.277 32.208 32.500 -0.025 0.000 0.714 22 K HN 0.327 nan 8.250 nan 0.000 0.440 23 G N 1.664 110.448 108.800 -0.027 0.000 2.418 23 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 23 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 23 G C 1.524 176.436 174.900 0.020 0.000 1.158 23 G CA 0.670 45.769 45.100 -0.002 0.000 0.771 23 G HN 0.138 nan 8.290 nan 0.000 0.545 24 I N 1.372 121.953 120.570 0.018 0.000 2.226 24 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 24 I C 3.278 179.419 176.117 0.041 0.000 1.100 24 I CA 0.936 62.265 61.300 0.048 0.000 1.374 24 I CB -0.231 37.812 38.000 0.071 0.000 1.057 24 I HN 0.245 nan 8.210 nan 0.000 0.413 25 A N 0.766 123.603 122.820 0.028 0.000 1.933 25 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 25 A C 2.447 180.045 177.584 0.024 0.000 1.175 25 A CA 1.660 53.712 52.037 0.025 0.000 0.628 25 A CB -0.630 18.381 19.000 0.019 0.000 0.814 25 A HN 0.344 nan 8.150 nan 0.000 0.444 26 R N -0.179 120.335 120.500 0.023 0.000 2.096 26 R HA 0.028 4.368 4.340 -0.000 0.000 0.235 26 R C 1.245 177.564 176.300 0.033 0.000 1.127 26 R CA 0.838 56.951 56.100 0.023 0.000 0.968 26 R CB -0.425 29.886 30.300 0.019 0.000 0.861 26 R HN 0.506 nan 8.270 nan 0.000 0.440 27 A N 1.491 124.339 122.820 0.046 0.000 2.366 27 A HA 0.139 4.459 4.320 -0.000 0.000 0.250 27 A C -0.298 177.317 177.584 0.052 0.000 1.099 27 A CA -0.202 51.874 52.037 0.064 0.000 0.794 27 A CB 0.247 19.304 19.000 0.096 0.000 1.056 27 A HN 0.138 nan 8.150 nan 0.000 0.499 28 K N 0.521 120.958 120.400 0.062 0.000 2.219 28 K HA 0.314 4.634 4.320 -0.000 0.000 0.258 28 K C 0.098 176.717 176.600 0.031 0.000 1.008 28 K CA 0.085 56.399 56.287 0.045 0.000 0.928 28 K CB 0.661 33.194 32.500 0.054 0.000 0.983 28 K HN 0.613 nan 8.250 nan 0.000 0.484 29 S N 0.351 116.063 115.700 0.019 0.000 2.585 29 S HA 0.458 4.928 4.470 -0.000 0.000 0.277 29 S C -0.282 174.320 174.600 0.004 0.000 1.241 29 S CA -0.875 57.330 58.200 0.008 0.000 1.041 29 S CB 1.209 64.412 63.200 0.004 0.000 0.987 29 S HN 0.267 nan 8.310 nan 0.000 0.512 30 V N 2.482 122.393 119.914 -0.006 0.000 2.789 30 V HA 0.614 4.734 4.120 -0.000 0.000 0.311 30 V C -0.649 175.457 176.094 0.021 0.000 1.073 30 V CA -0.713 61.587 62.300 0.001 0.000 0.921 30 V CB 1.909 33.706 31.823 -0.045 0.000 1.009 30 V HN 0.639 nan 8.190 nan 0.000 0.426 31 V N 2.467 122.413 119.914 0.053 0.000 2.656 31 V HA 0.900 5.020 4.120 -0.000 0.000 0.307 31 V C -0.064 176.102 176.094 0.121 0.000 1.051 31 V CA -0.424 61.911 62.300 0.058 0.000 0.893 31 V CB 1.995 33.826 31.823 0.014 0.000 0.999 31 V HN 1.103 nan 8.190 nan 0.000 0.426 32 A N 6.134 129.024 122.820 0.117 0.000 2.353 32 A HA 0.950 5.270 4.320 -0.000 0.000 0.299 32 A C -1.004 176.609 177.584 0.049 0.000 1.089 32 A CA -0.477 51.609 52.037 0.082 0.000 0.736 32 A CB 1.185 20.287 19.000 0.170 0.000 1.195 32 A HN 1.179 nan 8.150 nan 0.000 0.447 33 L N 0.314 121.543 121.223 0.010 0.000 2.445 33 L HA 0.991 5.331 4.340 -0.000 0.000 0.262 33 L C -0.124 176.834 176.870 0.148 0.000 0.974 33 L CA -1.021 53.887 54.840 0.114 0.000 0.822 33 L CB 2.040 44.215 42.059 0.193 0.000 1.339 33 L HN 0.730 nan 8.230 nan 0.000 0.409 34 A N 2.246 125.194 122.820 0.213 0.000 2.401 34 A HA 0.630 4.950 4.320 -0.000 0.000 0.259 34 A C -0.727 177.057 177.584 0.335 0.000 1.103 34 A CA -0.061 52.106 52.037 0.216 0.000 0.789 34 A CB -0.006 19.094 19.000 0.165 0.000 1.035 34 A HN 0.935 nan 8.150 nan 0.000 0.491 35 Y N -0.924 119.410 120.300 0.056 0.000 2.944 35 Y HA 0.695 5.245 4.550 -0.000 0.000 0.312 35 Y C 1.190 177.095 175.900 0.010 0.000 1.417 35 Y CA -0.323 57.793 58.100 0.027 0.000 1.105 35 Y CB 0.656 39.119 38.460 0.006 0.000 1.364 35 Y HN 0.589 nan 8.280 nan 0.000 0.540 36 A N 0.606 123.373 122.820 -0.088 0.000 1.873 36 A HA 0.066 4.386 4.320 -0.000 0.000 0.215 36 A C 1.892 179.229 177.584 -0.412 0.000 1.186 36 A CA 1.730 53.663 52.037 -0.175 0.000 0.616 36 A CB -1.690 17.309 19.000 -0.003 0.000 0.823 36 A HN 1.127 nan 8.150 nan 0.000 0.442 37 G N -2.190 106.114 108.800 -0.826 0.000 3.088 37 G HA2 0.447 4.407 3.960 -0.000 0.000 0.212 37 G HA3 0.447 4.407 3.960 -0.000 0.000 0.212 37 G C 0.730 175.187 174.900 -0.737 0.000 1.173 37 G CA 0.789 45.508 45.100 -0.636 0.000 0.779 37 G HN 1.442 nan 8.290 nan 0.000 0.540 38 G N -1.337 106.884 108.800 -0.966 0.000 2.174 38 G HA2 0.135 4.095 3.960 -0.000 0.000 0.070 38 G HA3 0.135 4.095 3.960 -0.000 0.000 0.070 38 G C -1.331 173.406 174.900 -0.273 0.000 1.120 38 G CA 0.020 44.847 45.100 -0.455 0.000 1.194 38 G HN 0.627 nan 8.290 nan 0.000 0.435 39 V N 0.928 120.825 119.914 -0.028 0.000 2.656 39 V HA 0.755 4.875 4.120 -0.000 0.000 0.307 39 V C -0.777 175.317 176.094 0.000 0.000 1.051 39 V CA -0.544 61.755 62.300 -0.002 0.000 0.893 39 V CB 1.608 33.319 31.823 -0.187 0.000 0.999 39 V HN 1.007 nan 8.190 nan 0.000 0.426 40 L N 4.642 125.822 121.223 -0.072 0.000 2.346 40 L HA 0.747 5.087 4.340 -0.000 0.000 0.276 40 L C -1.416 175.274 176.870 -0.300 0.000 1.006 40 L CA 0.127 54.867 54.840 -0.167 0.000 0.817 40 L CB 1.450 43.394 42.059 -0.192 0.000 1.272 40 L HN 0.451 nan 8.230 nan 0.000 0.421 41 F N 4.649 124.633 119.950 0.057 0.000 2.444 41 F HA 0.664 5.191 4.527 -0.000 0.000 0.342 41 F C -0.306 175.509 175.800 0.026 0.000 1.121 41 F CA -0.707 57.327 58.000 0.057 0.000 0.997 41 F CB 1.979 41.038 39.000 0.099 0.000 1.130 41 F HN 0.126 nan 8.300 nan 0.000 0.454 42 V N 2.873 122.905 119.914 0.197 0.000 2.483 42 V HA 0.899 5.018 4.120 -0.000 0.000 0.297 42 V C -0.517 175.628 176.094 0.085 0.000 1.027 42 V CA -0.822 61.541 62.300 0.106 0.000 0.855 42 V CB 1.358 33.209 31.823 0.046 0.000 0.995 42 V HN 0.911 nan 8.190 nan 0.000 0.424 43 A N 3.183 126.044 122.820 0.068 0.000 2.515 43 A HA 0.763 5.083 4.320 -0.000 0.000 0.298 43 A C -0.750 176.859 177.584 0.041 0.000 1.059 43 A CA -0.644 51.420 52.037 0.044 0.000 0.698 43 A CB 1.686 20.706 19.000 0.033 0.000 1.289 43 A HN 0.821 nan 8.150 nan 0.000 0.404 44 E N 1.778 121.998 120.200 0.033 0.000 2.052 44 E HA 0.249 4.599 4.350 -0.000 0.000 0.283 44 E C -1.007 175.618 176.600 0.042 0.000 1.071 44 E CA -0.287 56.132 56.400 0.032 0.000 0.851 44 E CB 0.322 30.035 29.700 0.023 0.000 1.066 44 E HN 0.490 nan 8.360 nan 0.000 0.396 45 N N 5.502 124.229 118.700 0.045 0.000 2.448 45 N HA 0.255 4.995 4.740 -0.000 0.000 0.279 45 N C -2.294 173.237 175.510 0.034 0.000 1.025 45 N CA -2.099 50.981 53.050 0.051 0.000 0.898 45 N CB 1.897 40.428 38.487 0.073 0.000 1.303 45 N HN 0.266 nan 8.380 nan 0.000 0.495 46 P HA -0.050 nan 4.420 nan 0.000 0.216 46 P C 0.212 177.513 177.300 0.002 0.000 1.153 46 P CA 0.773 63.880 63.100 0.010 0.000 0.844 46 P CB 0.239 31.942 31.700 0.004 0.000 0.787 47 S N 0.551 116.247 115.700 -0.008 0.000 2.531 47 S HA 0.084 4.554 4.470 -0.000 0.000 0.279 47 S C 1.622 176.215 174.600 -0.012 0.000 1.305 47 S CA -0.702 57.482 58.200 -0.026 0.000 1.058 47 S CB 0.384 63.542 63.200 -0.071 0.000 0.899 47 S HN -0.047 nan 8.310 nan 0.000 0.493 48 R N 4.109 124.602 120.500 -0.013 0.000 2.066 48 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 48 R C 2.055 178.355 176.300 0.001 0.000 1.131 48 R CA 2.287 58.388 56.100 0.001 0.000 0.955 48 R CB -2.208 28.092 30.300 -0.000 0.000 0.851 48 R HN 0.718 nan 8.270 nan 0.000 0.432 49 S N 1.332 117.016 115.700 -0.027 0.000 2.368 49 S HA 0.033 4.503 4.470 -0.000 0.000 0.224 49 S C 1.236 175.808 174.600 -0.047 0.000 1.029 49 S CA 0.362 58.541 58.200 -0.036 0.000 0.988 49 S CB -0.443 62.720 63.200 -0.062 0.000 0.838 49 S HN 0.273 nan 8.310 nan 0.000 0.462 50 L N 1.972 123.125 121.223 -0.117 0.000 2.275 50 L HA 0.496 4.835 4.340 -0.000 0.000 0.288 50 L C -0.462 176.459 176.870 0.086 0.000 1.046 50 L CA -0.507 54.234 54.840 -0.166 0.000 0.805 50 L CB 1.199 42.840 42.059 -0.697 0.000 1.193 50 L HN 0.207 nan 8.230 nan 0.000 0.426 51 Q N 2.436 122.405 119.800 0.281 0.000 2.293 51 Q HA 0.302 4.642 4.340 -0.000 0.000 0.261 51 Q C -0.026 176.240 176.000 0.444 0.000 0.960 51 Q CA -0.555 55.427 55.803 0.299 0.000 0.882 51 Q CB 2.503 31.382 28.738 0.235 0.000 1.275 51 Q HN 0.426 nan 8.270 nan 0.000 0.445 52 K N 1.407 121.999 120.400 0.320 0.000 2.393 52 K HA 0.227 4.547 4.320 -0.000 0.000 0.193 52 K C -0.044 176.587 176.600 0.053 0.000 1.026 52 K CA 0.436 56.850 56.287 0.211 0.000 1.064 52 K CB 0.497 33.031 32.500 0.057 0.000 0.833 52 K HN 0.474 nan 8.250 nan 0.000 0.521 53 I N 0.064 120.702 120.570 0.113 0.000 2.509 53 I HA 0.175 4.344 4.170 -0.000 0.000 0.293 53 I C -0.484 175.706 176.117 0.122 0.000 1.020 53 I CA -0.569 60.751 61.300 0.033 0.000 1.088 53 I CB 2.189 40.200 38.000 0.018 0.000 1.267 53 I HN -0.155 nan 8.210 nan 0.000 0.430 54 S N 3.927 119.617 115.700 -0.016 0.000 2.588 54 S HA 0.334 4.804 4.470 -0.000 0.000 0.269 54 S C -1.368 172.763 174.600 -0.782 0.000 1.157 54 S CA -0.740 57.252 58.200 -0.347 0.000 0.824 54 S CB 1.646 64.754 63.200 -0.153 0.000 1.126 54 S HN 0.654 nan 8.310 nan 0.000 0.464 55 E N 1.617 121.119 120.200 -1.162 0.000 2.313 55 E HA 0.384 4.734 4.350 -0.000 0.000 0.276 55 E C 0.132 176.577 176.600 -0.257 0.000 1.031 55 E CA -0.307 55.618 56.400 -0.793 0.000 0.857 55 E CB 0.650 29.973 29.700 -0.628 0.000 1.040 55 E HN 0.643 nan 8.360 nan 0.000 0.408 56 L N 3.490 124.690 121.223 -0.038 0.000 2.435 56 L HA 0.264 4.604 4.340 -0.000 0.000 0.195 56 L C 0.045 177.047 176.870 0.221 0.000 1.072 56 L CA 0.024 54.913 54.840 0.083 0.000 0.833 56 L CB 0.378 42.540 42.059 0.172 0.000 1.081 56 L HN 0.584 nan 8.230 nan 0.000 0.485 57 Y N -0.735 119.593 120.300 0.046 0.000 2.840 57 Y HA 0.141 4.691 4.550 -0.000 0.000 0.324 57 Y C 0.431 176.380 175.900 0.082 0.000 1.378 57 Y CA -1.119 57.017 58.100 0.061 0.000 1.077 57 Y CB 0.737 39.243 38.460 0.077 0.000 1.361 57 Y HN -0.063 nan 8.280 nan 0.000 0.459 58 D N 0.246 120.573 120.400 -0.123 0.000 2.268 58 D HA -0.222 4.418 4.640 -0.000 0.000 0.189 58 D C 1.198 177.542 176.300 0.074 0.000 1.010 58 D CA 1.977 55.952 54.000 -0.041 0.000 0.862 58 D CB 0.138 40.927 40.800 -0.018 0.000 0.943 58 D HN 0.370 nan 8.370 nan 0.000 0.451 59 R N -0.464 120.098 120.500 0.104 0.000 2.437 59 R HA 0.238 4.578 4.340 -0.000 0.000 0.257 59 R C -0.316 176.078 176.300 0.156 0.000 0.927 59 R CA -0.018 56.117 56.100 0.060 0.000 1.078 59 R CB 1.245 31.455 30.300 -0.150 0.000 1.161 59 R HN 0.063 nan 8.270 nan 0.000 0.529 60 V N 0.421 120.472 119.914 0.227 0.000 2.459 60 V HA 0.663 4.783 4.120 -0.000 0.000 0.295 60 V C 0.518 176.794 176.094 0.302 0.000 1.029 60 V CA -0.872 61.588 62.300 0.267 0.000 0.874 60 V CB 1.781 33.758 31.823 0.256 0.000 0.985 60 V HN 0.234 nan 8.190 nan 0.000 0.438 61 G N 2.358 111.391 108.800 0.388 0.000 2.568 61 G HA2 0.765 4.724 3.960 -0.000 0.000 0.313 61 G HA3 0.765 4.724 3.960 -0.000 0.000 0.313 61 G C -1.804 173.307 174.900 0.351 0.000 1.227 61 G CA -0.556 44.795 45.100 0.417 0.000 0.979 61 G HN 0.534 nan 8.290 nan 0.000 0.486 62 F N 0.235 120.122 119.950 -0.105 0.000 2.578 62 F HA 0.755 5.282 4.527 -0.000 0.000 0.311 62 F C -0.362 175.174 175.800 -0.441 0.000 1.094 62 F CA -0.697 57.202 58.000 -0.169 0.000 0.923 62 F CB 2.289 41.227 39.000 -0.102 0.000 1.230 62 F HN 0.791 nan 8.300 nan 0.000 0.450 63 A N 3.645 125.890 122.820 -0.958 0.000 2.488 63 A HA 0.950 5.270 4.320 -0.000 0.000 0.298 63 A C -1.830 175.121 177.584 -1.056 0.000 1.044 63 A CA -0.082 51.475 52.037 -0.800 0.000 0.693 63 A CB 1.262 19.988 19.000 -0.457 0.000 1.272 63 A HN 1.616 nan 8.150 nan 0.000 0.402 64 A N 0.384 122.656 122.820 -0.914 0.000 2.566 64 A HA 1.036 5.356 4.320 -0.000 0.000 0.292 64 A C -0.464 176.623 177.584 -0.828 0.000 1.112 64 A CA -0.101 51.356 52.037 -0.967 0.000 0.707 64 A CB 1.494 19.762 19.000 -1.220 0.000 1.302 64 A HN 2.613 nan 8.150 nan 0.000 0.409 65 A N -0.408 122.078 122.820 -0.556 0.000 2.486 65 A HA 0.992 5.312 4.320 -0.000 0.000 0.300 65 A C 0.234 177.824 177.584 0.009 0.000 1.048 65 A CA 0.313 52.209 52.037 -0.235 0.000 0.696 65 A CB 1.157 20.092 19.000 -0.109 0.000 1.278 65 A HN 2.864 nan 8.150 nan 0.000 0.405 66 G N 0.651 109.591 108.800 0.233 0.000 2.236 66 G HA2 0.151 4.111 3.960 -0.000 0.000 0.231 66 G HA3 0.151 4.111 3.960 -0.000 0.000 0.231 66 G C -0.563 174.558 174.900 0.369 0.000 1.334 66 G CA -0.289 44.983 45.100 0.287 0.000 1.137 66 G HN 0.894 nan 8.290 nan 0.000 0.482 67 K N 0.610 121.128 120.400 0.198 0.000 2.349 67 K HA 0.461 4.781 4.320 -0.000 0.000 0.289 67 K C 1.260 177.689 176.600 -0.285 0.000 1.064 67 K CA -0.287 56.005 56.287 0.008 0.000 0.947 67 K CB 0.180 32.644 32.500 -0.060 0.000 1.007 67 K HN 0.426 nan 8.250 nan 0.000 0.478 68 F N 5.096 124.691 119.950 -0.592 0.000 2.032 68 F HA -0.395 4.132 4.527 -0.000 0.000 0.297 68 F C 1.624 176.897 175.800 -0.878 0.000 1.125 68 F CA 2.770 60.081 58.000 -1.147 0.000 1.202 68 F CB -0.446 38.214 39.000 -0.568 0.000 0.958 68 F HN 0.847 nan 8.300 nan 0.000 0.491 69 N N -0.526 117.936 118.700 -0.397 0.000 2.258 69 N HA -0.237 4.503 4.740 -0.000 0.000 0.187 69 N C 1.424 176.658 175.510 -0.460 0.000 1.012 69 N CA 1.941 54.773 53.050 -0.363 0.000 0.870 69 N CB -0.674 37.726 38.487 -0.146 0.000 0.977 69 N HN 0.573 nan 8.380 nan 0.000 0.434 70 E N -0.398 119.480 120.200 -0.537 0.000 2.086 70 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 70 E C 1.426 177.871 176.600 -0.258 0.000 0.975 70 E CA 1.007 57.018 56.400 -0.648 0.000 0.813 70 E CB -0.160 28.971 29.700 -0.948 0.000 0.768 70 E HN 0.688 nan 8.360 nan 0.000 0.457 71 F N 0.530 120.355 119.950 -0.210 0.000 2.512 71 F HA 0.159 4.686 4.527 -0.000 0.000 0.296 71 F C 1.578 177.295 175.800 -0.138 0.000 1.110 71 F CA 0.589 58.553 58.000 -0.060 0.000 1.446 71 F CB -0.449 38.567 39.000 0.026 0.000 1.092 71 F HN -0.155 nan 8.300 nan 0.000 0.554 72 D N 0.544 120.696 120.400 -0.414 0.000 2.178 72 D HA -0.187 4.453 4.640 -0.000 0.000 0.202 72 D C 2.064 178.236 176.300 -0.214 0.000 0.974 72 D CA 1.131 54.869 54.000 -0.437 0.000 0.841 72 D CB -0.315 39.904 40.800 -0.969 0.000 0.953 72 D HN 0.191 nan 8.370 nan 0.000 0.478 73 N N -0.227 118.381 118.700 -0.155 0.000 2.104 73 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 73 N C 1.567 177.120 175.510 0.071 0.000 1.024 73 N CA 0.679 53.719 53.050 -0.015 0.000 0.853 73 N CB -0.078 38.447 38.487 0.064 0.000 1.008 73 N HN 0.194 nan 8.380 nan 0.000 0.424 74 L N 1.624 122.934 121.223 0.145 0.000 2.109 74 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 74 L C 2.498 179.444 176.870 0.126 0.000 1.086 74 L CA 1.106 56.093 54.840 0.244 0.000 0.760 74 L CB -0.968 41.260 42.059 0.281 0.000 0.910 74 L HN 0.148 nan 8.230 nan 0.000 0.437 75 R N -0.436 119.942 120.500 -0.203 0.000 2.073 75 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 75 R C 2.391 178.524 176.300 -0.279 0.000 1.134 75 R CA 1.379 57.083 56.100 -0.660 0.000 0.952 75 R CB -0.036 29.831 30.300 -0.722 0.000 0.850 75 R HN 0.260 nan 8.270 nan 0.000 0.433 76 R N -0.785 119.629 120.500 -0.143 0.000 2.075 76 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 76 R C 2.361 178.652 176.300 -0.016 0.000 1.126 76 R CA 1.312 57.370 56.100 -0.070 0.000 0.963 76 R CB -0.454 29.817 30.300 -0.049 0.000 0.858 76 R HN 0.384 nan 8.270 nan 0.000 0.435 77 G N -0.046 108.768 108.800 0.024 0.000 2.422 77 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 77 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 77 G C 1.423 176.341 174.900 0.030 0.000 1.140 77 G CA 0.770 45.898 45.100 0.046 0.000 0.775 77 G HN 0.452 nan 8.290 nan 0.000 0.545 78 G N 0.927 109.736 108.800 0.015 0.000 2.394 78 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.215 78 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.215 78 G C 1.732 176.656 174.900 0.039 0.000 1.165 78 G CA 0.582 45.648 45.100 -0.057 0.000 0.784 78 G HN 0.425 nan 8.290 nan 0.000 0.535 79 I N 0.198 120.778 120.570 0.016 0.000 2.315 79 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 79 I C 2.803 178.954 176.117 0.056 0.000 1.117 79 I CA 1.231 62.555 61.300 0.039 0.000 1.404 79 I CB -0.065 37.930 38.000 -0.008 0.000 1.071 79 I HN 0.178 nan 8.210 nan 0.000 0.419 80 Q N 0.869 120.697 119.800 0.046 0.000 2.050 80 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 80 Q C 2.069 178.103 176.000 0.057 0.000 0.980 80 Q CA 1.999 57.829 55.803 0.044 0.000 0.840 80 Q CB -0.475 28.289 28.738 0.044 0.000 0.898 80 Q HN 0.478 nan 8.270 nan 0.000 0.424 81 F N 0.143 120.049 119.950 -0.073 0.000 2.113 81 F HA -0.069 4.458 4.527 -0.000 0.000 0.297 81 F C 1.947 177.682 175.800 -0.108 0.000 1.103 81 F CA 1.600 59.542 58.000 -0.096 0.000 1.248 81 F CB -0.704 38.201 39.000 -0.157 0.000 0.999 81 F HN 0.151 nan 8.300 nan 0.000 0.475 82 A N 0.113 122.917 122.820 -0.027 0.000 1.883 82 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 82 A C 1.982 179.390 177.584 -0.293 0.000 1.186 82 A CA 2.114 54.002 52.037 -0.250 0.000 0.624 82 A CB -1.131 17.805 19.000 -0.107 0.000 0.822 82 A HN 0.457 nan 8.150 nan 0.000 0.444 83 D N -0.845 119.557 120.400 0.003 0.000 2.178 83 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 83 D C 1.978 178.300 176.300 0.037 0.000 0.980 83 D CA 1.703 55.783 54.000 0.133 0.000 0.842 83 D CB -0.493 40.379 40.800 0.120 0.000 0.948 83 D HN 0.416 nan 8.370 nan 0.000 0.472 84 T N 0.799 115.309 114.554 -0.073 0.000 2.770 84 T HA -0.061 4.289 4.350 -0.000 0.000 0.263 84 T C 1.929 176.574 174.700 -0.091 0.000 1.039 84 T CA 0.626 62.685 62.100 -0.068 0.000 1.142 84 T CB 0.205 69.006 68.868 -0.112 0.000 0.868 84 T HN 0.024 nan 8.240 nan 0.000 0.435 85 R N 0.867 121.198 120.500 -0.281 0.000 2.092 85 R HA 0.045 4.385 4.340 -0.000 0.000 0.231 85 R C 2.765 179.050 176.300 -0.024 0.000 1.119 85 R CA 1.317 57.295 56.100 -0.203 0.000 0.970 85 R CB -1.246 28.757 30.300 -0.495 0.000 0.864 85 R HN 0.480 nan 8.270 nan 0.000 0.440 86 G N -0.580 108.169 108.800 -0.085 0.000 2.443 86 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 86 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 86 G C 1.328 176.331 174.900 0.171 0.000 1.131 86 G CA 0.305 45.452 45.100 0.079 0.000 0.775 86 G HN 0.338 nan 8.290 nan 0.000 0.547 87 Y N 1.510 121.818 120.300 0.014 0.000 2.365 87 Y HA 0.344 4.894 4.550 -0.000 0.000 0.293 87 Y C 2.717 178.569 175.900 -0.080 0.000 1.119 87 Y CA 0.684 58.777 58.100 -0.012 0.000 1.203 87 Y CB -0.047 38.400 38.460 -0.021 0.000 1.026 87 Y HN 0.202 nan 8.280 nan 0.000 0.549 88 A N -1.384 121.341 122.820 -0.158 0.000 2.016 88 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 88 A C 0.588 177.747 177.584 -0.709 0.000 1.162 88 A CA 1.139 52.906 52.037 -0.450 0.000 0.662 88 A CB -0.458 18.276 19.000 -0.443 0.000 0.812 88 A HN 0.530 nan 8.150 nan 0.000 0.450 89 Y N -1.958 118.267 120.300 -0.125 0.000 2.443 89 Y HA 0.545 5.095 4.550 -0.000 0.000 0.140 89 Y C -0.036 175.817 175.900 -0.078 0.000 1.476 89 Y CA -0.584 57.457 58.100 -0.098 0.000 1.595 89 Y CB 0.166 38.577 38.460 -0.083 0.000 1.111 89 Y HN 0.119 nan 8.280 nan 0.000 0.340 90 D N -1.545 118.956 120.400 0.169 0.000 2.552 90 D HA 0.393 5.033 4.640 -0.000 0.000 0.239 90 D C 0.356 176.737 176.300 0.136 0.000 1.139 90 D CA -0.538 53.526 54.000 0.106 0.000 0.914 90 D CB 1.630 42.472 40.800 0.071 0.000 1.461 90 D HN 0.211 nan 8.370 nan 0.000 0.462 91 R N 0.271 120.890 120.500 0.198 0.000 2.096 91 R HA -0.015 4.325 4.340 -0.000 0.000 0.235 91 R C 1.598 178.080 176.300 0.303 0.000 1.127 91 R CA 0.892 57.211 56.100 0.366 0.000 0.968 91 R CB -0.032 30.499 30.300 0.384 0.000 0.861 91 R HN 0.256 nan 8.270 nan 0.000 0.440 92 R N 0.814 121.420 120.500 0.177 0.000 2.316 92 R HA -0.047 4.293 4.340 -0.000 0.000 0.202 92 R C 0.648 176.995 176.300 0.078 0.000 1.029 92 R CA 0.708 56.872 56.100 0.106 0.000 1.018 92 R CB 0.030 30.288 30.300 -0.070 0.000 0.888 92 R HN 0.347 nan 8.270 nan 0.000 0.471 93 D N 0.448 120.880 120.400 0.053 0.000 2.340 93 D HA 0.019 4.659 4.640 -0.000 0.000 0.220 93 D C 0.093 176.367 176.300 -0.043 0.000 1.039 93 D CA 0.422 54.413 54.000 -0.014 0.000 0.866 93 D CB 0.579 41.350 40.800 -0.047 0.000 0.913 93 D HN -0.067 nan 8.370 nan 0.000 0.523 94 V N 1.445 121.349 119.914 -0.017 0.000 2.427 94 V HA 0.324 4.444 4.120 -0.000 0.000 0.286 94 V C 0.605 176.721 176.094 0.037 0.000 1.034 94 V CA -0.307 61.941 62.300 -0.086 0.000 0.893 94 V CB 1.620 33.223 31.823 -0.367 0.000 0.982 94 V HN 0.127 nan 8.190 nan 0.000 0.452 95 T N 0.956 115.527 114.554 0.029 0.000 2.883 95 T HA 0.555 4.905 4.350 -0.000 0.000 0.296 95 T C 1.109 175.839 174.700 0.049 0.000 1.117 95 T CA 0.054 62.197 62.100 0.071 0.000 1.006 95 T CB 1.821 70.725 68.868 0.061 0.000 1.191 95 T HN 0.656 nan 8.240 nan 0.000 0.508 96 G N 0.390 109.245 108.800 0.092 0.000 2.422 96 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 96 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 96 G C 1.417 176.182 174.900 -0.225 0.000 1.146 96 G CA 0.841 45.988 45.100 0.079 0.000 0.769 96 G HN 0.904 nan 8.290 nan 0.000 0.547 97 R N 0.203 120.531 120.500 -0.287 0.000 2.096 97 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 97 R C 2.463 178.554 176.300 -0.348 0.000 1.127 97 R CA 1.829 57.583 56.100 -0.577 0.000 0.968 97 R CB -0.437 29.743 30.300 -0.201 0.000 0.861 97 R HN 0.482 nan 8.270 nan 0.000 0.440 98 Q N 0.394 120.093 119.800 -0.168 0.000 2.050 98 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 98 Q C 2.279 178.176 176.000 -0.172 0.000 0.980 98 Q CA 1.655 57.397 55.803 -0.102 0.000 0.840 98 Q CB -0.018 28.727 28.738 0.011 0.000 0.898 98 Q HN 0.398 nan 8.270 nan 0.000 0.424 99 L N -0.169 120.964 121.223 -0.151 0.000 2.093 99 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 99 L C 2.436 179.152 176.870 -0.257 0.000 1.085 99 L CA 1.118 55.811 54.840 -0.244 0.000 0.755 99 L CB -0.444 41.579 42.059 -0.060 0.000 0.904 99 L HN 0.257 nan 8.230 nan 0.000 0.435 100 A N -0.302 122.403 122.820 -0.190 0.000 1.902 100 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 100 A C 2.170 179.674 177.584 -0.134 0.000 1.181 100 A CA 1.901 53.862 52.037 -0.127 0.000 0.623 100 A CB -0.643 18.081 19.000 -0.460 0.000 0.818 100 A HN 0.447 nan 8.150 nan 0.000 0.443 101 N N 0.080 118.644 118.700 -0.227 0.000 2.120 101 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 101 N C 1.709 177.088 175.510 -0.218 0.000 1.024 101 N CA 1.647 54.583 53.050 -0.190 0.000 0.852 101 N CB -0.342 38.034 38.487 -0.186 0.000 1.003 101 N HN 0.209 nan 8.380 nan 0.000 0.424 102 V N 0.303 119.991 119.914 -0.377 0.000 2.667 102 V HA -0.153 3.966 4.120 -0.000 0.000 0.252 102 V C 1.453 177.335 176.094 -0.354 0.000 1.065 102 V CA 1.192 63.181 62.300 -0.518 0.000 1.083 102 V CB -0.527 30.637 31.823 -1.098 0.000 0.692 102 V HN 0.256 nan 8.190 nan 0.000 0.468 103 Y N 0.276 120.460 120.300 -0.193 0.000 2.337 103 Y HA 0.080 4.630 4.550 -0.000 0.000 0.293 103 Y C 2.435 178.287 175.900 -0.081 0.000 1.123 103 Y CA 0.749 58.792 58.100 -0.095 0.000 1.201 103 Y CB -0.973 37.474 38.460 -0.022 0.000 1.011 103 Y HN 0.281 nan 8.280 nan 0.000 0.545 104 A N -0.246 122.609 122.820 0.059 0.000 1.877 104 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 104 A C 2.229 179.795 177.584 -0.030 0.000 1.186 104 A CA 1.865 53.900 52.037 -0.004 0.000 0.620 104 A CB -0.797 18.180 19.000 -0.039 0.000 0.822 104 A HN 0.493 nan 8.150 nan 0.000 0.443 105 Q N -0.760 119.005 119.800 -0.058 0.000 2.050 105 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 105 Q C 2.058 178.030 176.000 -0.046 0.000 0.980 105 Q CA 2.162 57.927 55.803 -0.063 0.000 0.840 105 Q CB -0.259 28.421 28.738 -0.096 0.000 0.898 105 Q HN 0.646 nan 8.270 nan 0.000 0.424 106 T N 1.501 116.029 114.554 -0.043 0.000 2.746 106 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 106 T C 1.728 176.414 174.700 -0.023 0.000 1.039 106 T CA 0.768 62.851 62.100 -0.028 0.000 1.142 106 T CB -0.135 68.739 68.868 0.010 0.000 0.866 106 T HN 0.147 nan 8.240 nan 0.000 0.444 107 L N 1.398 122.632 121.223 0.017 0.000 2.046 107 L HA 0.071 4.410 4.340 -0.000 0.000 0.208 107 L C 2.835 179.730 176.870 0.040 0.000 1.077 107 L CA 1.775 56.627 54.840 0.022 0.000 0.747 107 L CB -1.771 40.320 42.059 0.052 0.000 0.896 107 L HN 0.395 nan 8.230 nan 0.000 0.432 108 G N -1.813 106.997 108.800 0.016 0.000 2.418 108 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 108 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 108 G C 1.585 176.536 174.900 0.086 0.000 1.158 108 G CA 1.199 46.323 45.100 0.039 0.000 0.771 108 G HN 0.349 nan 8.290 nan 0.000 0.545 109 T N 1.270 115.840 114.554 0.026 0.000 2.746 109 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 109 T C 2.380 177.083 174.700 0.005 0.000 1.039 109 T CA 0.861 62.969 62.100 0.013 0.000 1.142 109 T CB -0.145 68.712 68.868 -0.019 0.000 0.866 109 T HN 0.251 nan 8.240 nan 0.000 0.444 110 I N 0.148 120.695 120.570 -0.038 0.000 2.226 110 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 110 I C 2.091 178.216 176.117 0.012 0.000 1.100 110 I CA 1.292 62.530 61.300 -0.104 0.000 1.374 110 I CB -0.382 37.420 38.000 -0.330 0.000 1.057 110 I HN 0.175 nan 8.210 nan 0.000 0.413 111 F N 1.396 121.327 119.950 -0.031 0.000 2.171 111 F HA -0.234 4.293 4.527 -0.000 0.000 0.300 111 F C 2.434 178.247 175.800 0.021 0.000 1.090 111 F CA 1.868 59.886 58.000 0.031 0.000 1.293 111 F CB -0.177 38.861 39.000 0.064 0.000 1.013 111 F HN -0.072 nan 8.300 nan 0.000 0.486 112 T N -0.867 113.777 114.554 0.149 0.000 2.837 112 T HA -0.056 4.294 4.350 -0.000 0.000 0.248 112 T C 1.643 176.337 174.700 -0.011 0.000 1.033 112 T CA 1.194 63.332 62.100 0.063 0.000 1.150 112 T CB -0.092 68.839 68.868 0.105 0.000 0.865 112 T HN 0.095 nan 8.240 nan 0.000 0.425 113 E N 1.083 121.281 120.200 -0.004 0.000 2.072 113 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 113 E C 1.036 177.618 176.600 -0.030 0.000 0.985 113 E CA 0.749 57.138 56.400 -0.018 0.000 0.801 113 E CB 0.095 29.787 29.700 -0.013 0.000 0.750 113 E HN 0.497 nan 8.360 nan 0.000 0.452 114 Q N -0.715 119.061 119.800 -0.040 0.000 2.368 114 Q HA 0.264 4.604 4.340 -0.000 0.000 0.237 114 Q C 0.960 176.936 176.000 -0.040 0.000 0.987 114 Q CA 0.028 55.813 55.803 -0.030 0.000 0.896 114 Q CB 1.211 29.937 28.738 -0.021 0.000 1.241 114 Q HN 0.223 nan 8.270 nan 0.000 0.485 115 A N 2.332 125.141 122.820 -0.018 0.000 1.902 115 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 115 A C 0.780 178.343 177.584 -0.035 0.000 1.181 115 A CA 1.443 53.465 52.037 -0.026 0.000 0.623 115 A CB 0.058 19.054 19.000 -0.008 0.000 0.818 115 A HN 0.585 nan 8.150 nan 0.000 0.443 116 K N 0.416 120.815 120.400 -0.001 0.000 2.397 116 K HA 0.417 4.737 4.320 -0.000 0.000 0.253 116 K C -3.181 173.458 176.600 0.064 0.000 0.932 116 K CA -2.362 53.931 56.287 0.010 0.000 0.795 116 K CB 2.120 34.640 32.500 0.034 0.000 1.159 116 K HN 0.005 nan 8.250 nan 0.000 0.424 117 P HA 0.008 nan 4.420 nan 0.000 0.271 117 P C -0.914 176.571 177.300 0.310 0.000 1.218 117 P CA -0.196 62.984 63.100 0.133 0.000 0.780 117 P CB 0.298 32.050 31.700 0.087 0.000 0.901 118 Y N 0.929 121.313 120.300 0.139 0.000 2.544 118 Y HA 0.017 4.566 4.550 -0.000 0.000 0.330 118 Y C 1.403 177.384 175.900 0.137 0.000 1.136 118 Y CA -0.130 58.044 58.100 0.124 0.000 1.417 118 Y CB -0.218 38.322 38.460 0.133 0.000 1.229 118 Y HN 0.410 nan 8.280 nan 0.000 0.532 119 E N 3.343 123.646 120.200 0.173 0.000 2.346 119 E HA 0.279 4.629 4.350 -0.000 0.000 0.317 119 E C -0.571 176.120 176.600 0.152 0.000 1.404 119 E CA -0.274 56.191 56.400 0.108 0.000 1.534 119 E CB -0.120 29.603 29.700 0.039 0.000 1.309 119 E HN 0.387 nan 8.360 nan 0.000 0.499 120 V N -2.011 118.037 119.914 0.223 0.000 3.130 120 V HA 0.597 4.717 4.120 -0.000 0.000 0.310 120 V C -0.728 175.464 176.094 0.164 0.000 1.158 120 V CA -1.059 61.366 62.300 0.208 0.000 1.029 120 V CB 2.471 34.444 31.823 0.251 0.000 1.057 120 V HN 0.218 nan 8.190 nan 0.000 0.436 121 E N 1.341 121.569 120.200 0.047 0.000 2.274 121 E HA 0.635 4.985 4.350 -0.000 0.000 0.269 121 E C -2.142 174.358 176.600 -0.168 0.000 0.891 121 E CA -0.667 55.724 56.400 -0.014 0.000 0.784 121 E CB 2.046 31.752 29.700 0.011 0.000 1.225 121 E HN 0.695 nan 8.360 nan 0.000 0.412 122 L N 2.790 123.893 121.223 -0.200 0.000 2.334 122 L HA 0.540 4.880 4.340 -0.000 0.000 0.273 122 L C -0.785 175.919 176.870 -0.277 0.000 1.013 122 L CA -0.839 53.773 54.840 -0.380 0.000 0.816 122 L CB 1.692 43.495 42.059 -0.427 0.000 1.278 122 L HN 0.662 nan 8.230 nan 0.000 0.431 123 C N 3.178 122.254 119.300 -0.372 0.000 2.364 123 C HA 0.824 5.284 4.460 -0.000 0.000 0.324 123 C C -0.744 174.216 174.990 -0.050 0.000 1.234 123 C CA -0.498 58.444 59.018 -0.127 0.000 1.417 123 C CB 0.691 28.411 27.740 -0.033 0.000 2.101 123 C HN 0.520 nan 8.230 nan 0.000 0.466 124 V N 5.921 125.931 119.914 0.161 0.000 2.384 124 V HA 0.811 4.931 4.120 -0.000 0.000 0.287 124 V C 0.475 176.797 176.094 0.379 0.000 1.020 124 V CA -0.028 62.450 62.300 0.297 0.000 0.850 124 V CB 1.350 33.365 31.823 0.321 0.000 0.987 124 V HN 1.137 nan 8.190 nan 0.000 0.436 125 A N 4.217 127.275 122.820 0.396 0.000 2.374 125 A HA 0.885 5.205 4.320 -0.000 0.000 0.317 125 A C -0.661 177.105 177.584 0.303 0.000 1.094 125 A CA -0.608 51.630 52.037 0.335 0.000 0.765 125 A CB 1.650 20.839 19.000 0.315 0.000 1.268 125 A HN 0.793 nan 8.150 nan 0.000 0.438 126 E N 1.091 121.424 120.200 0.223 0.000 2.275 126 E HA 0.562 4.912 4.350 -0.000 0.000 0.270 126 E C -1.084 175.575 176.600 0.098 0.000 0.882 126 E CA -0.661 55.845 56.400 0.177 0.000 0.758 126 E CB 2.005 31.823 29.700 0.197 0.000 1.195 126 E HN 0.758 nan 8.360 nan 0.000 0.419 127 V N 0.542 120.494 119.914 0.062 0.000 3.093 127 V HA 0.904 5.024 4.120 -0.000 0.000 0.320 127 V C 0.289 176.372 176.094 -0.018 0.000 1.093 127 V CA -0.653 61.656 62.300 0.014 0.000 1.016 127 V CB 1.223 33.048 31.823 0.004 0.000 1.096 127 V HN 0.795 nan 8.190 nan 0.000 0.452 128 A N 0.801 123.617 122.820 -0.007 0.000 2.406 128 A HA 0.396 4.716 4.320 -0.000 0.000 0.243 128 A C 0.378 177.960 177.584 -0.004 0.000 1.082 128 A CA -0.313 51.736 52.037 0.021 0.000 0.786 128 A CB -0.366 18.658 19.000 0.039 0.000 1.029 128 A HN 1.007 nan 8.150 nan 0.000 0.495 129 H N -0.695 118.425 119.070 0.083 0.000 2.679 129 H HA 0.070 4.625 4.556 -0.000 0.000 0.369 129 H C -0.498 174.911 175.328 0.135 0.000 1.178 129 H CA 0.440 56.557 56.048 0.115 0.000 1.419 129 H CB 0.369 30.193 29.762 0.105 0.000 1.458 129 H HN 0.665 nan 8.280 nan 0.000 0.605 130 Y N 0.552 120.936 120.300 0.142 0.000 2.810 130 Y HA -0.015 4.535 4.550 -0.000 0.000 0.332 130 Y C 1.396 177.340 175.900 0.072 0.000 1.243 130 Y CA 1.269 59.417 58.100 0.081 0.000 1.537 130 Y CB -0.111 38.390 38.460 0.068 0.000 1.265 130 Y HN 0.966 nan 8.280 nan 0.000 0.572 131 G N 3.799 112.316 108.800 -0.473 0.000 2.166 131 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 131 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 131 G C 0.078 174.894 174.900 -0.140 0.000 0.986 131 G CA 0.382 45.244 45.100 -0.397 0.000 0.683 131 G HN 0.682 nan 8.290 nan 0.000 0.527 132 E N -0.450 119.721 120.200 -0.049 0.000 2.212 132 E HA 0.618 4.968 4.350 -0.000 0.000 0.270 132 E C -0.381 176.216 176.600 -0.006 0.000 0.956 132 E CA -0.387 56.016 56.400 0.004 0.000 0.825 132 E CB 1.352 31.100 29.700 0.081 0.000 1.167 132 E HN 0.053 nan 8.360 nan 0.000 0.400 133 T N 3.145 117.698 114.554 -0.002 0.000 2.842 133 T HA 0.374 4.724 4.350 -0.000 0.000 0.308 133 T C -1.204 173.500 174.700 0.007 0.000 1.041 133 T CA -0.460 61.636 62.100 -0.008 0.000 0.964 133 T CB 0.062 68.919 68.868 -0.018 0.000 0.972 133 T HN 0.351 nan 8.240 nan 0.000 0.460 134 K N 4.129 124.534 120.400 0.008 0.000 2.557 134 K HA 0.371 4.691 4.320 -0.000 0.000 0.257 134 K C -0.682 175.919 176.600 0.002 0.000 0.933 134 K CA -0.831 55.465 56.287 0.015 0.000 0.820 134 K CB 1.620 34.144 32.500 0.040 0.000 1.330 134 K HN 0.532 nan 8.250 nan 0.000 0.432 135 R N 3.004 123.501 120.500 -0.004 0.000 2.491 135 R HA 0.176 4.516 4.340 -0.000 0.000 0.283 135 R C -2.238 174.050 176.300 -0.020 0.000 1.072 135 R CA -1.509 54.583 56.100 -0.014 0.000 1.048 135 R CB 0.204 30.494 30.300 -0.017 0.000 0.983 135 R HN 0.354 nan 8.270 nan 0.000 0.450 136 P HA -0.062 nan 4.420 nan 0.000 0.265 136 P C -0.919 176.346 177.300 -0.059 0.000 1.187 136 P CA 0.459 63.543 63.100 -0.027 0.000 0.766 136 P CB 0.550 32.232 31.700 -0.030 0.000 0.820 137 E N 1.789 121.962 120.200 -0.045 0.000 2.166 137 E HA 0.491 4.841 4.350 -0.000 0.000 0.275 137 E C -0.861 175.633 176.600 -0.177 0.000 0.941 137 E CA -0.521 55.790 56.400 -0.150 0.000 0.784 137 E CB 0.875 30.552 29.700 -0.037 0.000 1.115 137 E HN 0.301 nan 8.360 nan 0.000 0.399 138 L N 3.797 124.793 121.223 -0.378 0.000 2.381 138 L HA 0.478 4.818 4.340 -0.000 0.000 0.274 138 L C -1.345 175.266 176.870 -0.432 0.000 0.988 138 L CA -0.740 53.955 54.840 -0.241 0.000 0.824 138 L CB 0.906 42.875 42.059 -0.150 0.000 1.263 138 L HN 0.534 nan 8.230 nan 0.000 0.410 139 Y N 1.960 122.268 120.300 0.014 0.000 2.409 139 Y HA 0.574 5.124 4.550 -0.000 0.000 0.343 139 Y C -0.116 175.778 175.900 -0.011 0.000 0.973 139 Y CA -0.735 57.364 58.100 -0.001 0.000 1.064 139 Y CB 2.006 40.480 38.460 0.024 0.000 1.207 139 Y HN 0.433 nan 8.280 nan 0.000 0.452 140 R N 3.663 124.228 120.500 0.107 0.000 2.343 140 R HA 0.672 5.012 4.340 -0.000 0.000 0.320 140 R C -1.948 174.368 176.300 0.025 0.000 0.956 140 R CA -0.666 55.454 56.100 0.033 0.000 0.836 140 R CB 0.614 30.910 30.300 -0.006 0.000 1.151 140 R HN 0.746 nan 8.270 nan 0.000 0.450 141 I N 3.653 124.218 120.570 -0.008 0.000 2.406 141 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 141 I C 0.463 176.543 176.117 -0.062 0.000 0.999 141 I CA -0.349 60.936 61.300 -0.025 0.000 1.124 141 I CB 2.107 40.111 38.000 0.007 0.000 1.289 141 I HN 0.650 nan 8.210 nan 0.000 0.441 142 T N 1.270 115.759 114.554 -0.109 0.000 2.923 142 T HA 0.321 4.671 4.350 -0.000 0.000 0.281 142 T C 1.248 175.849 174.700 -0.167 0.000 0.995 142 T CA -0.447 61.559 62.100 -0.156 0.000 0.985 142 T CB 0.599 69.273 68.868 -0.323 0.000 1.114 142 T HN 0.595 nan 8.240 nan 0.000 0.548 143 Y N 0.667 120.976 120.300 0.016 0.000 2.228 143 Y HA -0.172 4.378 4.550 -0.000 0.000 0.285 143 Y C 1.704 177.607 175.900 0.005 0.000 1.178 143 Y CA 1.685 59.829 58.100 0.073 0.000 1.202 143 Y CB -1.077 37.469 38.460 0.143 0.000 0.974 143 Y HN 0.683 nan 8.280 nan 0.000 0.527 144 D N -0.884 119.187 120.400 -0.548 0.000 2.339 144 D HA 0.160 4.800 4.640 -0.000 0.000 0.217 144 D C 1.767 177.836 176.300 -0.384 0.000 1.050 144 D CA 0.642 54.228 54.000 -0.689 0.000 0.856 144 D CB 0.091 40.258 40.800 -1.056 0.000 0.922 144 D HN 0.590 nan 8.370 nan 0.000 0.518 145 G N 0.074 108.727 108.800 -0.244 0.000 2.176 145 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.232 145 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.232 145 G C 0.226 175.039 174.900 -0.146 0.000 0.986 145 G CA 0.130 45.145 45.100 -0.142 0.000 0.643 145 G HN 0.378 nan 8.290 nan 0.000 0.522 146 S N 0.165 115.739 115.700 -0.209 0.000 2.549 146 S HA 0.548 5.018 4.470 -0.000 0.000 0.283 146 S C 0.241 174.776 174.600 -0.108 0.000 1.320 146 S CA 0.220 58.321 58.200 -0.164 0.000 1.058 146 S CB 1.442 64.517 63.200 -0.208 0.000 0.882 146 S HN 0.715 nan 8.310 nan 0.000 0.498 147 I N 2.205 122.737 120.570 -0.063 0.000 2.465 147 I HA 0.697 4.866 4.170 -0.000 0.000 0.291 147 I C -0.717 175.403 176.117 0.006 0.000 1.014 147 I CA -0.769 60.523 61.300 -0.013 0.000 1.093 147 I CB 1.304 39.307 38.000 0.004 0.000 1.267 147 I HN 0.667 nan 8.210 nan 0.000 0.431 148 A N 5.325 128.162 122.820 0.028 0.000 2.355 148 A HA 0.507 4.827 4.320 -0.000 0.000 0.317 148 A C -1.365 176.228 177.584 0.015 0.000 1.094 148 A CA -0.586 51.453 52.037 0.003 0.000 0.764 148 A CB 1.366 20.345 19.000 -0.036 0.000 1.230 148 A HN 0.699 nan 8.150 nan 0.000 0.448 149 D N 1.675 122.054 120.400 -0.035 0.000 2.274 149 D HA 0.357 4.997 4.640 -0.000 0.000 0.239 149 D C -0.637 175.525 176.300 -0.229 0.000 1.104 149 D CA 0.248 54.153 54.000 -0.158 0.000 0.840 149 D CB 0.797 41.533 40.800 -0.107 0.000 1.100 149 D HN 0.407 nan 8.370 nan 0.000 0.477 150 E N 4.607 124.616 120.200 -0.319 0.000 2.165 150 E HA 0.214 4.564 4.350 -0.000 0.000 0.266 150 E C -1.648 174.704 176.600 -0.413 0.000 0.889 150 E CA -1.704 54.495 56.400 -0.334 0.000 0.756 150 E CB 2.183 31.706 29.700 -0.294 0.000 1.131 150 E HN 0.348 nan 8.360 nan 0.000 0.411 151 P HA -0.094 nan 4.420 nan 0.000 0.216 151 P C 0.519 177.336 177.300 -0.804 0.000 1.153 151 P CA 1.501 64.185 63.100 -0.694 0.000 0.844 151 P CB 0.449 31.608 31.700 -0.901 0.000 0.787 152 H N -2.488 116.353 119.070 -0.382 0.000 2.926 152 H HA 0.289 4.844 4.556 -0.000 0.000 0.249 152 H C 0.405 175.527 175.328 -0.343 0.000 0.963 152 H CA -0.183 55.639 56.048 -0.378 0.000 1.158 152 H CB 0.263 29.709 29.762 -0.528 0.000 1.445 152 H HN 0.139 nan 8.280 nan 0.000 0.452 153 F N -1.392 118.450 119.950 -0.180 0.000 2.693 153 F HA 0.681 5.208 4.527 -0.000 0.000 0.309 153 F C -1.881 173.855 175.800 -0.107 0.000 1.129 153 F CA -1.721 56.184 58.000 -0.159 0.000 0.948 153 F CB 1.049 39.913 39.000 -0.227 0.000 1.315 153 F HN -0.273 nan 8.300 nan 0.000 0.447 154 V N 2.239 122.318 119.914 0.276 0.000 2.638 154 V HA 0.739 4.859 4.120 -0.000 0.000 0.306 154 V C -1.183 175.006 176.094 0.158 0.000 1.052 154 V CA -0.779 61.634 62.300 0.189 0.000 0.885 154 V CB 2.095 33.963 31.823 0.075 0.000 0.999 154 V HN 0.814 nan 8.190 nan 0.000 0.424 155 V N 6.141 126.132 119.914 0.129 0.000 2.531 155 V HA 0.606 4.726 4.120 -0.000 0.000 0.301 155 V C -0.338 175.775 176.094 0.032 0.000 1.034 155 V CA -0.403 61.928 62.300 0.053 0.000 0.865 155 V CB 1.756 33.589 31.823 0.017 0.000 0.995 155 V HN 0.866 nan 8.190 nan 0.000 0.424 156 M N 3.190 122.794 119.600 0.006 0.000 2.464 156 M HA 0.832 5.312 4.480 -0.000 0.000 0.308 156 M C 0.288 176.584 176.300 -0.007 0.000 1.127 156 M CA -0.201 55.093 55.300 -0.009 0.000 0.913 156 M CB 2.357 34.924 32.600 -0.055 0.000 1.689 156 M HN 0.953 nan 8.290 nan 0.000 0.445 157 G N 0.874 109.679 108.800 0.010 0.000 2.690 157 G HA2 0.314 4.274 3.960 -0.000 0.000 0.686 157 G HA3 0.314 4.274 3.960 -0.000 0.000 0.686 157 G C 0.112 175.025 174.900 0.021 0.000 1.277 157 G CA -0.241 44.870 45.100 0.019 0.000 0.799 157 G HN 1.541 nan 8.290 nan 0.000 0.613 158 G N -0.442 108.374 108.800 0.026 0.000 2.622 158 G HA2 0.114 4.074 3.960 -0.000 0.000 0.307 158 G HA3 0.114 4.074 3.960 -0.000 0.000 0.307 158 G C 0.612 175.524 174.900 0.020 0.000 1.226 158 G CA 1.351 46.464 45.100 0.021 0.000 0.997 158 G HN 2.453 nan 8.290 nan 0.000 0.551 159 T N 0.558 115.120 114.554 0.014 0.000 3.149 159 T HA 0.527 4.877 4.350 -0.000 0.000 0.373 159 T C 1.551 176.255 174.700 0.007 0.000 1.364 159 T CA 0.770 62.877 62.100 0.012 0.000 1.110 159 T CB 0.845 69.717 68.868 0.008 0.000 1.127 159 T HN 1.186 nan 8.240 nan 0.000 0.576 160 T N 0.279 114.842 114.554 0.014 0.000 2.746 160 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 160 T C 1.676 176.381 174.700 0.008 0.000 1.039 160 T CA 0.822 62.929 62.100 0.013 0.000 1.142 160 T CB -0.174 68.712 68.868 0.029 0.000 0.866 160 T HN 0.565 nan 8.240 nan 0.000 0.444 161 E N 2.093 122.301 120.200 0.014 0.000 2.058 161 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 161 E C -0.333 176.265 176.600 -0.004 0.000 0.997 161 E CA 1.306 57.713 56.400 0.012 0.000 0.801 161 E CB -1.573 28.136 29.700 0.016 0.000 0.746 161 E HN 0.485 nan 8.360 nan 0.000 0.450 162 P HA -0.097 nan 4.420 nan 0.000 0.215 162 P C 1.652 178.928 177.300 -0.040 0.000 1.157 162 P CA 1.051 64.140 63.100 -0.019 0.000 0.863 162 P CB -0.147 31.545 31.700 -0.013 0.000 0.787 163 I N -0.404 120.140 120.570 -0.043 0.000 2.286 163 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 163 I C 2.395 178.427 176.117 -0.141 0.000 1.115 163 I CA 1.645 62.900 61.300 -0.076 0.000 1.392 163 I CB -1.179 36.783 38.000 -0.064 0.000 1.065 163 I HN -0.121 nan 8.210 nan 0.000 0.418 164 A N 0.889 123.635 122.820 -0.124 0.000 1.902 164 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 164 A C 2.164 179.641 177.584 -0.177 0.000 1.181 164 A CA 1.905 53.826 52.037 -0.192 0.000 0.623 164 A CB -0.673 18.325 19.000 -0.004 0.000 0.818 164 A HN 0.413 nan 8.150 nan 0.000 0.443 165 N N 0.411 119.064 118.700 -0.078 0.000 2.120 165 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 165 N C 1.928 177.392 175.510 -0.076 0.000 1.024 165 N CA 1.590 54.611 53.050 -0.047 0.000 0.852 165 N CB -0.579 37.895 38.487 -0.020 0.000 1.003 165 N HN 0.452 nan 8.380 nan 0.000 0.424 166 A N 1.229 123.994 122.820 -0.092 0.000 1.902 166 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 166 A C 2.432 179.944 177.584 -0.120 0.000 1.181 166 A CA 0.940 52.926 52.037 -0.084 0.000 0.623 166 A CB -0.771 18.184 19.000 -0.075 0.000 0.818 166 A HN 0.236 nan 8.150 nan 0.000 0.443 167 L N -0.820 120.259 121.223 -0.240 0.000 2.046 167 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 167 L C 2.687 179.427 176.870 -0.217 0.000 1.077 167 L CA 1.900 56.542 54.840 -0.330 0.000 0.747 167 L CB -0.359 41.247 42.059 -0.756 0.000 0.896 167 L HN 0.455 nan 8.230 nan 0.000 0.432 168 K N 0.144 120.426 120.400 -0.197 0.000 2.063 168 K HA -0.270 4.050 4.320 -0.000 0.000 0.208 168 K C 2.012 178.654 176.600 0.071 0.000 1.048 168 K CA 1.782 58.103 56.287 0.055 0.000 0.928 168 K CB 0.025 32.591 32.500 0.110 0.000 0.713 168 K HN 0.271 nan 8.250 nan 0.000 0.442 169 E N 0.093 120.304 120.200 0.018 0.000 2.072 169 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 169 E C 1.024 177.644 176.600 0.033 0.000 0.985 169 E CA 1.504 57.918 56.400 0.023 0.000 0.801 169 E CB 0.118 29.819 29.700 0.001 0.000 0.750 169 E HN 0.322 nan 8.360 nan 0.000 0.452 170 S N -0.654 115.065 115.700 0.033 0.000 2.574 170 S HA 0.076 4.546 4.470 -0.000 0.000 0.242 170 S C -0.104 174.537 174.600 0.069 0.000 0.982 170 S CA -0.759 57.460 58.200 0.032 0.000 0.977 170 S CB -0.164 63.039 63.200 0.005 0.000 0.814 170 S HN 0.248 nan 8.310 nan 0.000 0.464 171 Y N 2.889 123.174 120.300 -0.026 0.000 2.425 171 Y HA 0.494 5.044 4.550 -0.000 0.000 0.331 171 Y C 0.044 175.940 175.900 -0.006 0.000 1.157 171 Y CA -1.053 57.045 58.100 -0.004 0.000 1.372 171 Y CB 0.511 38.994 38.460 0.038 0.000 1.253 171 Y HN 0.348 nan 8.280 nan 0.000 0.536 172 A N 5.910 128.233 122.820 -0.829 0.000 2.340 172 A HA 0.340 4.660 4.320 -0.000 0.000 0.297 172 A C 0.793 177.782 177.584 -0.992 0.000 1.195 172 A CA -0.569 51.055 52.037 -0.688 0.000 0.769 172 A CB 0.487 19.308 19.000 -0.297 0.000 1.163 172 A HN 0.970 nan 8.150 nan 0.000 0.472 173 E N 1.790 121.519 120.200 -0.786 0.000 2.118 173 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 173 E C 0.253 176.785 176.600 -0.113 0.000 0.992 173 E CA 1.858 58.044 56.400 -0.357 0.000 0.804 173 E CB 0.063 29.695 29.700 -0.115 0.000 0.741 173 E HN 0.803 nan 8.360 nan 0.000 0.458 174 N N -0.792 117.842 118.700 -0.110 0.000 2.433 174 N HA 0.245 4.985 4.740 -0.000 0.000 0.270 174 N C -1.203 174.298 175.510 -0.014 0.000 1.354 174 N CA -0.071 52.958 53.050 -0.036 0.000 0.889 174 N CB 1.546 40.015 38.487 -0.031 0.000 1.285 174 N HN 0.067 nan 8.380 nan 0.000 0.503 175 A N 0.162 122.965 122.820 -0.029 0.000 2.507 175 A HA 0.297 4.617 4.320 -0.000 0.000 0.235 175 A C 0.901 178.550 177.584 0.109 0.000 1.070 175 A CA 0.025 52.061 52.037 -0.002 0.000 0.768 175 A CB 0.225 19.192 19.000 -0.054 0.000 1.011 175 A HN 0.272 nan 8.150 nan 0.000 0.502 176 S N 0.028 115.765 115.700 0.061 0.000 2.600 176 S HA 0.213 4.683 4.470 -0.000 0.000 0.265 176 S C 1.236 175.846 174.600 0.018 0.000 1.325 176 S CA 0.004 58.257 58.200 0.088 0.000 1.002 176 S CB 0.350 63.568 63.200 0.030 0.000 0.921 176 S HN 1.201 nan 8.310 nan 0.000 0.554 177 L N 3.834 125.051 121.223 -0.010 0.000 2.017 177 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 177 L C 2.341 179.064 176.870 -0.246 0.000 1.073 177 L CA 2.534 57.167 54.840 -0.345 0.000 0.745 177 L CB -1.402 40.549 42.059 -0.180 0.000 0.894 177 L HN 0.882 nan 8.230 nan 0.000 0.432 178 T N -0.579 113.906 114.554 -0.115 0.000 2.777 178 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 178 T C 1.518 176.168 174.700 -0.083 0.000 1.040 178 T CA 1.444 63.491 62.100 -0.088 0.000 1.141 178 T CB -0.440 68.398 68.868 -0.049 0.000 0.868 178 T HN 0.402 nan 8.240 nan 0.000 0.444 179 D N 1.475 121.834 120.400 -0.068 0.000 2.117 179 D HA 0.004 4.644 4.640 -0.000 0.000 0.197 179 D C 2.408 178.666 176.300 -0.070 0.000 0.987 179 D CA 1.249 55.215 54.000 -0.057 0.000 0.829 179 D CB -0.474 40.300 40.800 -0.043 0.000 0.961 179 D HN 0.410 nan 8.370 nan 0.000 0.460 180 A N 1.173 123.933 122.820 -0.100 0.000 1.902 180 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 180 A C 2.101 179.620 177.584 -0.109 0.000 1.181 180 A CA 1.123 53.099 52.037 -0.101 0.000 0.623 180 A CB -0.613 18.288 19.000 -0.164 0.000 0.818 180 A HN 0.271 nan 8.150 nan 0.000 0.443 181 L N 0.017 121.148 121.223 -0.153 0.000 2.017 181 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 181 L C 2.147 178.976 176.870 -0.068 0.000 1.073 181 L CA 1.998 56.767 54.840 -0.119 0.000 0.745 181 L CB -1.174 40.807 42.059 -0.130 0.000 0.894 181 L HN 0.353 nan 8.230 nan 0.000 0.432 182 R N -0.184 120.280 120.500 -0.060 0.000 2.096 182 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 182 R C 2.289 178.570 176.300 -0.033 0.000 1.127 182 R CA 1.885 57.961 56.100 -0.041 0.000 0.968 182 R CB -0.539 29.739 30.300 -0.037 0.000 0.861 182 R HN 0.491 nan 8.270 nan 0.000 0.440 183 I N 0.562 121.114 120.570 -0.031 0.000 2.226 183 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 183 I C 2.658 178.764 176.117 -0.018 0.000 1.100 183 I CA 1.385 62.675 61.300 -0.017 0.000 1.374 183 I CB -0.523 37.477 38.000 0.001 0.000 1.057 183 I HN 0.111 nan 8.210 nan 0.000 0.413 184 A N 0.709 123.517 122.820 -0.019 0.000 1.898 184 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 184 A C 2.470 180.038 177.584 -0.028 0.000 1.181 184 A CA 1.700 53.722 52.037 -0.024 0.000 0.620 184 A CB -0.962 18.028 19.000 -0.017 0.000 0.819 184 A HN 0.234 nan 8.150 nan 0.000 0.442 185 V N -0.072 119.827 119.914 -0.025 0.000 2.343 185 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 185 V C 3.037 179.118 176.094 -0.022 0.000 1.051 185 V CA 1.886 64.174 62.300 -0.020 0.000 1.036 185 V CB -1.230 30.581 31.823 -0.020 0.000 0.654 185 V HN 0.609 nan 8.190 nan 0.000 0.451 186 A N 0.035 122.840 122.820 -0.025 0.000 1.933 186 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 186 A C 2.381 179.947 177.584 -0.030 0.000 1.175 186 A CA 1.967 53.989 52.037 -0.024 0.000 0.628 186 A CB -0.680 18.306 19.000 -0.024 0.000 0.814 186 A HN 0.576 nan 8.150 nan 0.000 0.444 187 A N -0.857 121.940 122.820 -0.040 0.000 2.015 187 A HA 0.104 4.424 4.320 -0.000 0.000 0.219 187 A C 2.081 179.636 177.584 -0.049 0.000 1.163 187 A CA 1.223 53.225 52.037 -0.057 0.000 0.646 187 A CB -0.418 18.529 19.000 -0.088 0.000 0.806 187 A HN 0.459 nan 8.150 nan 0.000 0.448 188 L N -1.215 119.987 121.223 -0.035 0.000 2.240 188 L HA -0.029 4.311 4.340 -0.000 0.000 0.211 188 L C 2.676 179.535 176.870 -0.017 0.000 1.106 188 L CA 0.594 55.420 54.840 -0.023 0.000 0.793 188 L CB -0.182 41.869 42.059 -0.013 0.000 0.927 188 L HN 0.296 nan 8.230 nan 0.000 0.446 189 R N -0.461 120.028 120.500 -0.017 0.000 2.189 189 R HA -0.027 4.313 4.340 -0.000 0.000 0.218 189 R C 2.092 178.383 176.300 -0.014 0.000 1.074 189 R CA 1.011 57.103 56.100 -0.013 0.000 0.991 189 R CB -0.220 30.073 30.300 -0.013 0.000 0.883 189 R HN 0.296 nan 8.270 nan 0.000 0.457 190 A N 0.185 122.993 122.820 -0.020 0.000 2.168 190 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 190 A C 1.874 179.448 177.584 -0.017 0.000 1.152 190 A CA 1.402 53.427 52.037 -0.020 0.000 0.716 190 A CB -0.143 18.840 19.000 -0.028 0.000 0.794 190 A HN 0.394 nan 8.150 nan 0.000 0.465 191 G N -1.926 106.865 108.800 -0.015 0.000 3.159 191 G HA2 0.418 4.378 3.960 -0.000 0.000 0.232 191 G HA3 0.418 4.378 3.960 -0.000 0.000 0.232 191 G C 0.389 175.286 174.900 -0.004 0.000 1.116 191 G CA 0.629 45.723 45.100 -0.010 0.000 0.767 191 G HN 0.347 nan 8.290 nan 0.000 0.547 206 A N -0.046 122.780 122.820 0.009 0.000 1.933 206 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 206 A C 2.300 179.892 177.584 0.013 0.000 1.175 206 A CA 2.853 54.897 52.037 0.011 0.000 0.628 206 A CB -0.792 18.212 19.000 0.007 0.000 0.814 206 A HN 1.106 nan 8.150 nan 0.000 0.444 207 S N -1.256 114.451 115.700 0.011 0.000 2.442 207 S HA 0.064 4.534 4.470 -0.000 0.000 0.236 207 S C 0.647 175.259 174.600 0.019 0.000 1.007 207 S CA 0.505 58.712 58.200 0.012 0.000 0.965 207 S CB -0.408 62.797 63.200 0.009 0.000 0.773 207 S HN 0.367 nan 8.310 nan 0.000 0.504 208 L N 0.868 122.103 121.223 0.021 0.000 2.323 208 L HA 0.607 4.947 4.340 -0.000 0.000 0.265 208 L C -0.464 176.428 176.870 0.038 0.000 1.012 208 L CA -0.691 54.166 54.840 0.028 0.000 0.820 208 L CB 1.964 44.036 42.059 0.021 0.000 1.334 208 L HN 0.183 nan 8.230 nan 0.000 0.427 209 E N 1.454 121.685 120.200 0.052 0.000 2.191 209 E HA 0.618 4.968 4.350 -0.000 0.000 0.263 209 E C -1.904 174.743 176.600 0.079 0.000 0.881 209 E CA -0.524 55.918 56.400 0.070 0.000 0.757 209 E CB 2.079 31.832 29.700 0.089 0.000 1.147 209 E HN 0.339 nan 8.360 nan 0.000 0.414 210 V N 2.066 122.023 119.914 0.072 0.000 2.925 210 V HA 0.939 5.059 4.120 -0.000 0.000 0.311 210 V C -0.603 175.528 176.094 0.061 0.000 1.104 210 V CA -0.620 61.726 62.300 0.076 0.000 0.954 210 V CB 1.520 33.363 31.823 0.032 0.000 1.022 210 V HN 0.851 nan 8.190 nan 0.000 0.427 211 A N 2.468 125.346 122.820 0.096 0.000 2.610 211 A HA 0.978 5.298 4.320 -0.000 0.000 0.291 211 A C -1.125 176.489 177.584 0.050 0.000 1.086 211 A CA -0.336 51.682 52.037 -0.031 0.000 0.677 211 A CB 2.079 20.975 19.000 -0.174 0.000 1.278 211 A HN 1.836 nan 8.150 nan 0.000 0.414 212 V N -1.544 118.304 119.914 -0.110 0.000 3.001 212 V HA 0.783 4.903 4.120 -0.000 0.000 0.314 212 V C -0.672 175.439 176.094 0.029 0.000 1.099 212 V CA -0.840 61.469 62.300 0.016 0.000 0.989 212 V CB 1.815 33.689 31.823 0.084 0.000 1.040 212 V HN 0.792 nan 8.190 nan 0.000 0.434 213 L N 2.263 123.564 121.223 0.130 0.000 2.321 213 L HA 0.431 4.771 4.340 -0.000 0.000 0.272 213 L C -0.412 176.512 176.870 0.091 0.000 1.050 213 L CA -0.199 54.744 54.840 0.172 0.000 0.893 213 L CB 0.814 43.001 42.059 0.213 0.000 1.272 213 L HN 0.787 nan 8.230 nan 0.000 0.435 214 D N 2.644 123.092 120.400 0.080 0.000 2.383 214 D HA 0.137 4.777 4.640 -0.000 0.000 0.245 214 D C 1.082 177.410 176.300 0.047 0.000 1.263 214 D CA -0.023 54.011 54.000 0.057 0.000 0.936 214 D CB 1.626 42.465 40.800 0.066 0.000 1.053 214 D HN 0.531 nan 8.370 nan 0.000 0.507 215 A N 4.324 127.147 122.820 0.005 0.000 2.259 215 A HA -0.150 4.170 4.320 -0.000 0.000 0.212 215 A C 1.808 179.458 177.584 0.110 0.000 1.178 215 A CA 0.596 52.651 52.037 0.031 0.000 0.734 215 A CB -0.306 18.677 19.000 -0.028 0.000 0.774 215 A HN 0.628 nan 8.150 nan 0.000 0.481 216 N N -0.477 118.294 118.700 0.118 0.000 2.299 216 N HA 0.038 4.778 4.740 -0.000 0.000 0.187 216 N C 0.132 175.768 175.510 0.209 0.000 1.099 216 N CA -0.042 53.136 53.050 0.213 0.000 0.867 216 N CB 0.220 38.787 38.487 0.133 0.000 0.974 216 N HN 0.476 nan 8.380 nan 0.000 0.477 217 R N 0.951 121.509 120.500 0.098 0.000 2.490 217 R HA 0.157 4.497 4.340 -0.000 0.000 0.278 217 R C -1.502 174.719 176.300 -0.131 0.000 1.069 217 R CA -1.467 54.621 56.100 -0.020 0.000 1.080 217 R CB 0.653 30.957 30.300 0.007 0.000 1.030 217 R HN 0.003 nan 8.270 nan 0.000 0.491 218 P HA -0.193 nan 4.420 nan 0.000 0.213 218 P C 0.748 177.981 177.300 -0.112 0.000 1.170 218 P CA 1.553 64.402 63.100 -0.419 0.000 0.902 218 P CB 0.265 31.762 31.700 -0.338 0.000 0.789 219 R N -2.030 118.438 120.500 -0.053 0.000 2.502 219 R HA 0.223 4.563 4.340 -0.000 0.000 0.174 219 R C 0.331 176.640 176.300 0.016 0.000 1.201 219 R CA -0.133 55.972 56.100 0.008 0.000 1.151 219 R CB 0.404 30.701 30.300 -0.006 0.000 1.202 219 R HN -0.119 nan 8.270 nan 0.000 0.509 220 R N 1.240 121.744 120.500 0.008 0.000 2.309 220 R HA 0.188 4.528 4.340 -0.000 0.000 0.331 220 R C 0.494 176.844 176.300 0.084 0.000 1.116 220 R CA 0.155 56.280 56.100 0.041 0.000 0.970 220 R CB 1.274 31.599 30.300 0.041 0.000 1.024 220 R HN 0.373 nan 8.270 nan 0.000 0.472 221 A N 4.360 127.249 122.820 0.114 0.000 2.014 221 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 221 A C 0.591 178.287 177.584 0.186 0.000 1.163 221 A CA 0.365 52.480 52.037 0.130 0.000 0.652 221 A CB -0.058 19.015 19.000 0.120 0.000 0.808 221 A HN 0.629 nan 8.150 nan 0.000 0.449 222 F N 0.881 120.890 119.950 0.098 0.000 2.504 222 F HA 0.439 4.966 4.527 -0.000 0.000 0.369 222 F C 0.615 176.477 175.800 0.103 0.000 1.082 222 F CA 0.069 58.147 58.000 0.129 0.000 1.216 222 F CB 0.309 39.389 39.000 0.133 0.000 1.108 222 F HN 0.168 nan 8.300 nan 0.000 0.554 223 R N 6.153 126.366 120.500 -0.479 0.000 2.522 223 R HA 0.369 4.709 4.340 -0.000 0.000 0.283 223 R C -1.169 174.868 176.300 -0.439 0.000 1.074 223 R CA -0.796 55.134 56.100 -0.283 0.000 0.925 223 R CB 1.147 31.386 30.300 -0.101 0.000 1.205 223 R HN 0.732 nan 8.270 nan 0.000 0.436 224 R N 4.062 124.410 120.500 -0.252 0.000 2.410 224 R HA 0.374 4.714 4.340 -0.000 0.000 0.288 224 R C -0.249 176.011 176.300 -0.068 0.000 1.051 224 R CA -0.306 55.706 56.100 -0.147 0.000 1.021 224 R CB 1.000 31.306 30.300 0.010 0.000 1.032 224 R HN 0.472 nan 8.270 nan 0.000 0.481 225 I N 1.972 122.513 120.570 -0.048 0.000 2.337 225 I HA 0.156 4.326 4.170 -0.000 0.000 0.285 225 I C 0.264 176.379 176.117 -0.003 0.000 1.041 225 I CA -0.097 61.188 61.300 -0.025 0.000 1.199 225 I CB 1.705 39.685 38.000 -0.034 0.000 1.370 225 I HN 0.488 nan 8.210 nan 0.000 0.470 226 T N 3.523 118.079 114.554 0.004 0.000 2.930 226 T HA 0.686 5.036 4.350 -0.000 0.000 0.290 226 T C 0.789 175.495 174.700 0.010 0.000 1.052 226 T CA 0.583 62.691 62.100 0.014 0.000 1.017 226 T CB 1.554 70.436 68.868 0.024 0.000 1.137 226 T HN 0.890 nan 8.240 nan 0.000 0.511 227 G N 2.565 111.372 108.800 0.011 0.000 2.690 227 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.334 227 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.334 227 G C 1.523 176.426 174.900 0.004 0.000 1.250 227 G CA 2.195 47.300 45.100 0.009 0.000 0.994 227 G HN 1.775 nan 8.290 nan 0.000 0.549 228 S N 0.542 116.244 115.700 0.004 0.000 2.370 228 S HA 0.094 4.564 4.470 -0.000 0.000 0.226 228 S C 2.678 177.278 174.600 -0.000 0.000 1.033 228 S CA 2.601 60.803 58.200 0.002 0.000 1.011 228 S CB -0.771 62.431 63.200 0.003 0.000 0.852 228 S HN 1.973 nan 8.310 nan 0.000 0.457 229 A N 1.267 124.087 122.820 0.000 0.000 2.015 229 A HA 0.163 4.483 4.320 -0.000 0.000 0.219 229 A C 2.176 179.756 177.584 -0.008 0.000 1.163 229 A CA 1.335 53.370 52.037 -0.003 0.000 0.646 229 A CB -0.649 18.350 19.000 -0.002 0.000 0.806 229 A HN 0.499 nan 8.150 nan 0.000 0.448 230 L N -0.889 120.330 121.223 -0.006 0.000 2.131 230 L HA -0.023 4.317 4.340 -0.000 0.000 0.206 230 L C 2.318 179.182 176.870 -0.011 0.000 1.087 230 L CA 2.253 57.087 54.840 -0.010 0.000 0.767 230 L CB -0.643 41.413 42.059 -0.005 0.000 0.917 230 L HN 0.419 nan 8.230 nan 0.000 0.441 231 Q N -0.153 119.643 119.800 -0.007 0.000 2.084 231 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 231 Q C 2.202 178.196 176.000 -0.009 0.000 0.978 231 Q CA 1.970 57.769 55.803 -0.007 0.000 0.844 231 Q CB -0.380 28.356 28.738 -0.003 0.000 0.898 231 Q HN 0.588 nan 8.270 nan 0.000 0.426 232 A N -0.190 122.625 122.820 -0.008 0.000 1.978 232 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 232 A C 1.757 179.333 177.584 -0.014 0.000 1.170 232 A CA 1.261 53.292 52.037 -0.009 0.000 0.636 232 A CB -0.560 18.436 19.000 -0.007 0.000 0.810 232 A HN 0.433 nan 8.150 nan 0.000 0.448 233 L N -1.177 120.035 121.223 -0.019 0.000 2.612 233 L HA 0.302 4.642 4.340 -0.000 0.000 0.230 233 L C 0.386 177.238 176.870 -0.030 0.000 1.140 233 L CA -0.034 54.789 54.840 -0.028 0.000 0.896 233 L CB -0.135 41.901 42.059 -0.038 0.000 1.065 233 L HN 0.302 nan 8.230 nan 0.000 0.447 234 L N 0.000 121.210 121.223 -0.022 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 234 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502