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 3c2f_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVYEHLLPVN GAWRQDVTNW LSEDVPSFDF GGYVVGSDLK EANLYCKQDG DATA SEQUENCE MLCGVPFAQE VFNQCELQVE WLFKEGSFLE PSKNDSGKIV VAKITGPAKN DATA SEQUENCE ILLAERTALN ILSRSSGIAT ASHKIISLAR STGYKGTIAG TRKTTPGLRR DATA SEQUENCE LEKYSMLVGG CDTHRYDLSS MVMLKDNHIW ATGSITNAVK NARAVCGFAV DATA SEQUENCE KIEVECLSED EATEAIEAGA DVIMLDNXXX XXXXXXXXXX XXXXXXXXHF DATA SEQUENCE LLECSGGLNL XXXXXXLCDD IDIYSTSSIH QGTPVIDFSL KLAH 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.121 177.300 -0.298 0.000 1.155 2 P CA 0.000 62.997 63.100 -0.172 0.000 0.800 2 P CB 0.000 31.584 31.700 -0.193 0.000 0.726 3 V N 3.085 122.754 119.914 -0.409 0.000 2.444 3 V HA 0.190 4.312 4.120 0.003 0.000 0.294 3 V C 1.214 177.079 176.094 -0.381 0.000 1.022 3 V CA -0.493 61.514 62.300 -0.489 0.000 0.850 3 V CB 1.463 32.836 31.823 -0.749 0.000 0.992 3 V HN 0.618 nan 8.190 nan 0.000 0.426 4 Y N 2.380 122.577 120.300 -0.171 0.000 2.151 4 Y HA -0.323 4.228 4.550 0.002 0.000 0.284 4 Y C 2.458 178.384 175.900 0.043 0.000 1.166 4 Y CA 2.227 60.257 58.100 -0.117 0.000 1.163 4 Y CB 0.061 38.383 38.460 -0.229 0.000 0.974 4 Y HN 0.825 nan 8.280 nan 0.000 0.511 5 E N -0.237 120.091 120.200 0.212 0.000 2.331 5 E HA -0.254 4.097 4.350 0.003 0.000 0.199 5 E C 1.096 177.774 176.600 0.131 0.000 1.008 5 E CA 1.565 58.055 56.400 0.150 0.000 0.843 5 E CB -0.669 29.043 29.700 0.021 0.000 0.761 5 E HN 0.671 nan 8.360 nan 0.000 0.507 6 H N 0.082 119.168 119.070 0.027 0.000 2.559 6 H HA 0.059 4.616 4.556 0.002 0.000 0.273 6 H C 1.863 177.184 175.328 -0.010 0.000 1.000 6 H CA 0.278 56.322 56.048 -0.008 0.000 1.195 6 H CB 0.198 29.951 29.762 -0.016 0.000 1.368 6 H HN 0.217 nan 8.280 nan 0.000 0.592 7 L N 0.632 121.942 121.223 0.145 0.000 2.156 7 L HA -0.053 4.288 4.340 0.003 0.000 0.208 7 L C 0.495 177.344 176.870 -0.035 0.000 1.095 7 L CA 0.390 55.282 54.840 0.085 0.000 0.770 7 L CB 0.049 42.211 42.059 0.171 0.000 0.914 7 L HN 0.190 nan 8.230 nan 0.000 0.439 8 L N 1.970 123.094 121.223 -0.166 0.000 2.360 8 L HA 0.200 4.542 4.340 0.003 0.000 0.276 8 L C -1.860 174.931 176.870 -0.132 0.000 1.121 8 L CA -1.830 52.749 54.840 -0.435 0.000 0.845 8 L CB 0.189 41.575 42.059 -1.122 0.000 1.143 8 L HN -0.101 nan 8.230 nan 0.000 0.452 9 P HA -0.039 nan 4.420 nan 0.000 0.271 9 P C 0.876 178.346 177.300 0.284 0.000 1.216 9 P CA -0.137 63.046 63.100 0.138 0.000 0.771 9 P CB 1.714 33.497 31.700 0.139 0.000 0.864 10 V N 2.247 122.252 119.914 0.151 0.000 2.313 10 V HA -0.223 3.898 4.120 0.003 0.000 0.253 10 V C 0.793 176.953 176.094 0.109 0.000 1.070 10 V CA 2.432 64.811 62.300 0.132 0.000 1.057 10 V CB -0.778 31.073 31.823 0.045 0.000 0.653 10 V HN 0.731 nan 8.190 nan 0.000 0.450 11 N N -1.513 117.234 118.700 0.078 0.000 2.242 11 N HA 0.627 5.369 4.740 0.003 0.000 0.292 11 N C -0.545 174.976 175.510 0.018 0.000 1.125 11 N CA 0.428 53.459 53.050 -0.031 0.000 0.783 11 N CB 2.060 40.507 38.487 -0.067 0.000 1.558 11 N HN 0.540 nan 8.380 nan 0.000 0.472 12 G N -0.275 108.477 108.800 -0.080 0.000 2.315 12 G HA2 0.453 4.415 3.960 0.003 0.000 0.294 12 G HA3 0.453 4.415 3.960 0.003 0.000 0.294 12 G C 0.121 174.975 174.900 -0.076 0.000 1.300 12 G CA 0.082 45.187 45.100 0.008 0.000 0.843 12 G HN 0.654 nan 8.290 nan 0.000 0.527 13 A N -0.216 122.613 122.820 0.015 0.000 1.948 13 A HA -0.042 4.280 4.320 0.003 0.000 0.220 13 A C 2.105 179.667 177.584 -0.036 0.000 1.177 13 A CA 2.678 54.706 52.037 -0.015 0.000 0.636 13 A CB -1.108 17.916 19.000 0.042 0.000 0.815 13 A HN 1.512 nan 8.150 nan 0.000 0.449 14 W N 0.309 121.559 121.300 -0.084 0.000 2.350 14 W HA -0.189 4.473 4.660 0.002 0.000 0.289 14 W C 1.652 178.056 176.519 -0.192 0.000 1.215 14 W CA 1.185 58.468 57.345 -0.104 0.000 1.236 14 W CB -0.892 28.546 29.460 -0.036 0.000 1.130 14 W HN 0.306 nan 8.180 nan 0.000 0.541 15 R N 0.629 120.553 120.500 -0.960 0.000 2.115 15 R HA -0.158 4.184 4.340 0.003 0.000 0.226 15 R C 2.364 178.358 176.300 -0.509 0.000 1.100 15 R CA 1.817 57.365 56.100 -0.920 0.000 0.980 15 R CB -0.466 29.234 30.300 -1.000 0.000 0.875 15 R HN 0.130 nan 8.270 nan 0.000 0.445 16 Q N 1.086 120.653 119.800 -0.388 0.000 2.167 16 Q HA -0.141 4.201 4.340 0.003 0.000 0.202 16 Q C 1.099 176.887 176.000 -0.353 0.000 0.970 16 Q CA 1.595 57.224 55.803 -0.289 0.000 0.855 16 Q CB -0.021 28.597 28.738 -0.199 0.000 0.911 16 Q HN 0.157 nan 8.270 nan 0.000 0.438 17 D N -0.879 119.253 120.400 -0.446 0.000 2.144 17 D HA -0.129 4.513 4.640 0.003 0.000 0.199 17 D C 1.765 177.307 176.300 -1.265 0.000 0.984 17 D CA 1.242 54.779 54.000 -0.772 0.000 0.834 17 D CB -0.030 40.301 40.800 -0.782 0.000 0.955 17 D HN 0.172 nan 8.370 nan 0.000 0.465 18 V N 0.828 120.207 119.914 -0.893 0.000 2.343 18 V HA -0.218 3.903 4.120 0.003 0.000 0.247 18 V C 2.456 178.397 176.094 -0.254 0.000 1.051 18 V CA 1.874 63.853 62.300 -0.535 0.000 1.036 18 V CB -0.763 30.917 31.823 -0.240 0.000 0.654 18 V HN 0.224 nan 8.190 nan 0.000 0.451 19 T N 0.411 114.812 114.554 -0.256 0.000 2.746 19 T HA -0.165 4.187 4.350 0.003 0.000 0.267 19 T C 1.798 176.439 174.700 -0.098 0.000 1.039 19 T CA 1.599 63.615 62.100 -0.141 0.000 1.142 19 T CB -0.372 68.409 68.868 -0.145 0.000 0.866 19 T HN 0.435 nan 8.240 nan 0.000 0.444 20 N N 0.178 118.778 118.700 -0.166 0.000 2.244 20 N HA -0.066 4.676 4.740 0.003 0.000 0.183 20 N C 1.471 177.034 175.510 0.089 0.000 1.016 20 N CA 0.797 53.806 53.050 -0.069 0.000 0.866 20 N CB -0.280 38.146 38.487 -0.102 0.000 0.980 20 N HN 0.494 nan 8.380 nan 0.000 0.430 21 W N 0.908 122.203 121.300 -0.009 0.000 2.388 21 W HA 0.062 4.724 4.660 0.003 0.000 0.294 21 W C 1.805 178.316 176.519 -0.013 0.000 1.212 21 W CA -0.061 57.279 57.345 -0.008 0.000 1.271 21 W CB -0.979 28.479 29.460 -0.004 0.000 1.126 21 W HN 0.056 nan 8.180 nan 0.000 0.535 22 L N 0.334 121.671 121.223 0.190 0.000 2.027 22 L HA -0.164 4.177 4.340 0.003 0.000 0.206 22 L C 2.478 179.385 176.870 0.062 0.000 1.074 22 L CA 1.827 56.730 54.840 0.104 0.000 0.745 22 L CB -1.620 40.475 42.059 0.060 0.000 0.898 22 L HN -0.185 nan 8.230 nan 0.000 0.433 23 S N -0.861 114.863 115.700 0.040 0.000 2.400 23 S HA -0.254 4.217 4.470 0.003 0.000 0.232 23 S C 1.876 176.487 174.600 0.019 0.000 1.025 23 S CA 1.262 59.468 58.200 0.011 0.000 0.993 23 S CB -0.292 62.905 63.200 -0.004 0.000 0.808 23 S HN 0.504 nan 8.310 nan 0.000 0.478 24 E N 0.674 120.908 120.200 0.058 0.000 2.204 24 E HA -0.221 4.130 4.350 0.003 0.000 0.195 24 E C 1.299 177.919 176.600 0.033 0.000 0.990 24 E CA 1.149 57.583 56.400 0.056 0.000 0.821 24 E CB -0.009 29.752 29.700 0.103 0.000 0.750 24 E HN 0.296 nan 8.360 nan 0.000 0.477 25 D N -0.767 119.654 120.400 0.036 0.000 2.346 25 D HA 0.001 4.642 4.640 0.003 0.000 0.206 25 D C -0.342 175.957 176.300 -0.001 0.000 1.001 25 D CA 0.286 54.299 54.000 0.022 0.000 0.871 25 D CB 0.807 41.629 40.800 0.036 0.000 0.943 25 D HN -0.047 nan 8.370 nan 0.000 0.518 26 V N 2.644 122.547 119.914 -0.018 0.000 2.383 26 V HA 0.228 4.349 4.120 0.003 0.000 0.264 26 V C -1.562 174.474 176.094 -0.097 0.000 1.001 26 V CA -0.843 61.420 62.300 -0.061 0.000 0.828 26 V CB 1.473 33.264 31.823 -0.054 0.000 1.069 26 V HN -0.003 nan 8.190 nan 0.000 0.451 27 P HA -0.032 nan 4.420 nan 0.000 0.222 27 P C 1.063 178.227 177.300 -0.226 0.000 1.153 27 P CA 1.372 64.397 63.100 -0.125 0.000 0.798 27 P CB 0.692 32.339 31.700 -0.089 0.000 0.796 28 S N -2.113 113.382 115.700 -0.341 0.000 3.608 28 S HA 0.264 4.736 4.470 0.003 0.000 0.234 28 S C 0.337 174.269 174.600 -1.112 0.000 1.077 28 S CA -0.346 57.441 58.200 -0.689 0.000 0.827 28 S CB -0.001 62.778 63.200 -0.703 0.000 0.964 28 S HN 0.008 nan 8.310 nan 0.000 0.547 29 F N 1.574 121.326 119.950 -0.331 0.000 2.629 29 F HA 0.633 5.162 4.527 0.002 0.000 0.316 29 F C -1.079 174.356 175.800 -0.608 0.000 1.081 29 F CA -1.094 56.630 58.000 -0.460 0.000 0.954 29 F CB 1.488 40.173 39.000 -0.525 0.000 1.337 29 F HN 0.104 nan 8.300 nan 0.000 0.474 30 D N 0.793 121.067 120.400 -0.210 0.000 2.460 30 D HA 0.290 4.932 4.640 0.003 0.000 0.268 30 D C 0.416 176.687 176.300 -0.048 0.000 1.153 30 D CA -0.363 53.543 54.000 -0.156 0.000 0.929 30 D CB -0.105 40.686 40.800 -0.016 0.000 1.015 30 D HN 0.389 nan 8.370 nan 0.000 0.502 31 F N 1.482 121.516 119.950 0.139 0.000 2.115 31 F HA -0.085 4.444 4.527 0.003 0.000 0.300 31 F C 2.564 178.463 175.800 0.164 0.000 1.092 31 F CA 1.081 59.156 58.000 0.126 0.000 1.245 31 F CB -0.242 38.808 39.000 0.084 0.000 0.995 31 F HN 0.472 nan 8.300 nan 0.000 0.481 32 G N -0.039 108.937 108.800 0.293 0.000 2.422 32 G HA2 -0.174 3.788 3.960 0.003 0.000 0.218 32 G HA3 -0.174 3.788 3.960 0.003 0.000 0.218 32 G C 1.947 176.947 174.900 0.167 0.000 1.146 32 G CA 0.825 46.046 45.100 0.202 0.000 0.769 32 G HN 0.504 nan 8.290 nan 0.000 0.547 33 G N -0.335 108.557 108.800 0.153 0.000 2.432 33 G HA2 -0.238 3.723 3.960 0.003 0.000 0.219 33 G HA3 -0.238 3.723 3.960 0.003 0.000 0.219 33 G C 1.573 176.558 174.900 0.141 0.000 1.135 33 G CA 1.050 46.222 45.100 0.121 0.000 0.767 33 G HN 0.490 nan 8.290 nan 0.000 0.550 34 Y N 1.637 121.983 120.300 0.076 0.000 2.163 34 Y HA -0.152 4.400 4.550 0.003 0.000 0.288 34 Y C 2.846 178.782 175.900 0.060 0.000 1.136 34 Y CA 2.144 60.285 58.100 0.069 0.000 1.147 34 Y CB -0.190 38.330 38.460 0.100 0.000 0.987 34 Y HN 0.107 nan 8.280 nan 0.000 0.509 35 V N -2.271 117.714 119.914 0.117 0.000 2.358 35 V HA -0.174 3.948 4.120 0.003 0.000 0.246 35 V C 2.106 178.175 176.094 -0.042 0.000 1.047 35 V CA 1.680 63.980 62.300 -0.000 0.000 1.035 35 V CB -1.441 30.445 31.823 0.106 0.000 0.658 35 V HN 0.330 nan 8.190 nan 0.000 0.452 36 V N 1.347 121.267 119.914 0.010 0.000 2.548 36 V HA 0.307 4.429 4.120 0.003 0.000 0.249 36 V C 1.515 177.594 176.094 -0.024 0.000 1.055 36 V CA 1.777 64.079 62.300 0.003 0.000 1.065 36 V CB -0.746 31.097 31.823 0.032 0.000 0.681 36 V HN 1.391 nan 8.190 nan 0.000 0.462 37 G N 0.107 108.883 108.800 -0.041 0.000 2.693 37 G HA2 -0.245 3.717 3.960 0.003 0.000 0.226 37 G HA3 -0.245 3.717 3.960 0.003 0.000 0.226 37 G C 0.371 175.262 174.900 -0.015 0.000 1.354 37 G CA 0.352 45.423 45.100 -0.050 0.000 0.873 37 G HN 1.448 nan 8.290 nan 0.000 0.562 38 S N -0.539 115.152 115.700 -0.016 0.000 2.593 38 S HA 0.352 4.824 4.470 0.003 0.000 0.236 38 S C 0.115 174.712 174.600 -0.004 0.000 0.991 38 S CA 0.607 58.805 58.200 -0.003 0.000 0.963 38 S CB 0.426 63.626 63.200 -0.000 0.000 0.865 38 S HN 0.648 nan 8.310 nan 0.000 0.488 39 D N 2.259 122.654 120.400 -0.008 0.000 2.488 39 D HA 0.145 4.787 4.640 0.003 0.000 0.238 39 D C -0.009 176.289 176.300 -0.002 0.000 1.138 39 D CA 0.047 54.043 54.000 -0.006 0.000 0.873 39 D CB 0.435 41.231 40.800 -0.006 0.000 1.183 39 D HN 0.190 nan 8.370 nan 0.000 0.458 40 L N 3.479 124.700 121.223 -0.003 0.000 2.499 40 L HA 0.025 4.367 4.340 0.003 0.000 0.273 40 L C 0.557 177.424 176.870 -0.005 0.000 1.195 40 L CA 0.913 55.749 54.840 -0.006 0.000 0.882 40 L CB 0.100 42.155 42.059 -0.007 0.000 1.133 40 L HN 0.166 nan 8.230 nan 0.000 0.483 41 K N 3.596 123.990 120.400 -0.010 0.000 2.409 41 K HA 0.577 4.899 4.320 0.003 0.000 0.252 41 K C -0.992 175.593 176.600 -0.025 0.000 1.036 41 K CA -0.811 55.471 56.287 -0.008 0.000 0.871 41 K CB 1.741 34.240 32.500 -0.001 0.000 1.374 41 K HN 0.488 nan 8.250 nan 0.000 0.459 42 E N -0.079 120.107 120.200 -0.024 0.000 2.299 42 E HA 0.773 5.124 4.350 0.003 0.000 0.265 42 E C -1.201 175.369 176.600 -0.049 0.000 0.911 42 E CA -1.104 55.268 56.400 -0.047 0.000 0.789 42 E CB 2.361 32.039 29.700 -0.036 0.000 1.246 42 E HN 0.622 nan 8.360 nan 0.000 0.427 43 A N 2.040 124.811 122.820 -0.082 0.000 2.608 43 A HA 0.517 4.839 4.320 0.003 0.000 0.292 43 A C -1.630 175.880 177.584 -0.124 0.000 1.066 43 A CA -0.934 51.062 52.037 -0.069 0.000 0.676 43 A CB 1.439 20.405 19.000 -0.058 0.000 1.277 43 A HN 0.536 nan 8.150 nan 0.000 0.413 44 N N 0.982 119.621 118.700 -0.100 0.000 2.314 44 N HA 0.450 5.192 4.740 0.003 0.000 0.304 44 N C -1.426 173.923 175.510 -0.268 0.000 1.073 44 N CA -0.534 52.347 53.050 -0.282 0.000 0.822 44 N CB 2.322 40.517 38.487 -0.487 0.000 1.280 44 N HN 0.571 nan 8.380 nan 0.000 0.489 45 L N 3.121 124.157 121.223 -0.311 0.000 2.272 45 L HA 0.449 4.790 4.340 0.003 0.000 0.289 45 L C -1.229 175.558 176.870 -0.138 0.000 1.032 45 L CA -0.326 54.460 54.840 -0.090 0.000 0.810 45 L CB -0.304 41.719 42.059 -0.059 0.000 1.205 45 L HN 0.484 nan 8.230 nan 0.000 0.422 46 Y N 3.540 123.914 120.300 0.125 0.000 2.420 46 Y HA 0.375 4.927 4.550 0.004 0.000 0.334 46 Y C 0.356 176.269 175.900 0.021 0.000 1.094 46 Y CA -0.301 57.839 58.100 0.067 0.000 1.126 46 Y CB 1.705 40.169 38.460 0.007 0.000 1.217 46 Y HN 0.611 nan 8.280 nan 0.000 0.462 47 C N 3.249 122.531 119.300 -0.030 0.000 2.303 47 C HA 0.439 4.901 4.460 0.003 0.000 0.326 47 C C 0.443 175.250 174.990 -0.306 0.000 1.285 47 C CA -0.796 57.896 59.018 -0.542 0.000 1.675 47 C CB -0.478 26.935 27.740 -0.545 0.000 2.289 47 C HN 0.997 nan 8.230 nan 0.000 0.512 48 K N 3.110 123.304 120.400 -0.343 0.000 2.387 48 K HA 0.231 4.553 4.320 0.003 0.000 0.203 48 K C -0.039 176.448 176.600 -0.188 0.000 1.030 48 K CA 0.188 56.361 56.287 -0.190 0.000 1.099 48 K CB 0.415 32.839 32.500 -0.126 0.000 0.863 48 K HN 0.714 nan 8.250 nan 0.000 0.529 49 Q N 0.401 120.044 119.800 -0.262 0.000 2.418 49 Q HA 0.197 4.538 4.340 0.003 0.000 0.282 49 Q C -1.696 174.165 176.000 -0.232 0.000 1.044 49 Q CA -0.991 54.696 55.803 -0.194 0.000 0.813 49 Q CB 2.016 30.662 28.738 -0.154 0.000 1.428 49 Q HN -0.030 nan 8.270 nan 0.000 0.402 50 D N 0.817 121.120 120.400 -0.161 0.000 2.417 50 D HA 0.505 5.147 4.640 0.003 0.000 0.250 50 D C 0.050 176.176 176.300 -0.290 0.000 1.166 50 D CA 1.098 54.988 54.000 -0.184 0.000 0.881 50 D CB 1.023 41.813 40.800 -0.016 0.000 1.164 50 D HN 0.691 nan 8.370 nan 0.000 0.467 51 G N 0.849 109.245 108.800 -0.672 0.000 2.313 51 G HA2 0.238 4.200 3.960 0.003 0.000 0.296 51 G HA3 0.238 4.200 3.960 0.003 0.000 0.296 51 G C -1.319 172.975 174.900 -1.011 0.000 1.356 51 G CA -1.072 43.565 45.100 -0.772 0.000 0.833 51 G HN 0.448 nan 8.290 nan 0.000 0.552 52 M N 0.855 120.099 119.600 -0.595 0.000 2.211 52 M HA 0.617 5.098 4.480 0.003 0.000 0.356 52 M C -0.197 176.042 176.300 -0.101 0.000 1.216 52 M CA -0.838 54.272 55.300 -0.318 0.000 1.134 52 M CB 1.015 33.581 32.600 -0.057 0.000 1.564 52 M HN 0.611 nan 8.290 nan 0.000 0.463 53 L N 6.644 127.843 121.223 -0.039 0.000 2.369 53 L HA 0.332 4.673 4.340 0.003 0.000 0.279 53 L C -1.243 175.662 176.870 0.060 0.000 1.108 53 L CA 0.424 55.318 54.840 0.089 0.000 0.852 53 L CB 0.471 42.595 42.059 0.109 0.000 1.169 53 L HN 0.847 nan 8.230 nan 0.000 0.452 54 C N 3.974 123.307 119.300 0.055 0.000 2.888 54 C HA 0.803 5.265 4.460 0.003 0.000 0.308 54 C C 0.813 175.824 174.990 0.036 0.000 1.213 54 C CA 0.387 59.431 59.018 0.045 0.000 1.461 54 C CB 1.044 28.806 27.740 0.037 0.000 1.934 54 C HN 1.215 nan 8.230 nan 0.000 0.474 55 G N 3.087 111.964 108.800 0.129 0.000 2.154 55 G HA2 -0.173 3.788 3.960 0.003 0.000 0.186 55 G HA3 -0.173 3.788 3.960 0.003 0.000 0.186 55 G C 0.429 175.382 174.900 0.089 0.000 1.000 55 G CA 0.394 45.590 45.100 0.160 0.000 0.664 55 G HN 1.008 nan 8.290 nan 0.000 0.513 56 V N 2.023 121.880 119.914 -0.095 0.000 2.231 56 V HA -0.170 3.952 4.120 0.003 0.000 0.248 56 V C 1.132 177.078 176.094 -0.247 0.000 1.054 56 V CA 2.789 64.830 62.300 -0.431 0.000 1.015 56 V CB -1.164 30.241 31.823 -0.695 0.000 0.638 56 V HN 0.472 nan 8.190 nan 0.000 0.444 57 P HA -0.183 nan 4.420 nan 0.000 0.218 57 P C 1.607 178.829 177.300 -0.130 0.000 1.148 57 P CA 1.806 64.766 63.100 -0.233 0.000 0.822 57 P CB -0.152 31.259 31.700 -0.481 0.000 0.784 58 F N 1.036 120.973 119.950 -0.023 0.000 2.128 58 F HA -0.015 4.515 4.527 0.005 0.000 0.295 58 F C 2.834 178.684 175.800 0.084 0.000 1.100 58 F CA 1.324 59.400 58.000 0.126 0.000 1.260 58 F CB -1.403 37.647 39.000 0.083 0.000 1.009 58 F HN -0.089 nan 8.300 nan 0.000 0.476 59 A N -0.575 122.354 122.820 0.181 0.000 1.969 59 A HA -0.234 4.087 4.320 0.003 0.000 0.218 59 A C 2.035 179.512 177.584 -0.179 0.000 1.169 59 A CA 1.644 53.634 52.037 -0.080 0.000 0.635 59 A CB -0.750 18.274 19.000 0.039 0.000 0.810 59 A HN 0.380 nan 8.150 nan 0.000 0.445 60 Q N 0.168 120.096 119.800 0.214 0.000 2.124 60 Q HA -0.188 4.153 4.340 0.003 0.000 0.202 60 Q C 1.856 177.992 176.000 0.227 0.000 0.977 60 Q CA 2.193 58.241 55.803 0.409 0.000 0.850 60 Q CB -0.305 28.642 28.738 0.349 0.000 0.901 60 Q HN 0.626 nan 8.270 nan 0.000 0.429 61 E N -0.950 119.334 120.200 0.139 0.000 2.150 61 E HA -0.087 4.265 4.350 0.003 0.000 0.193 61 E C 1.750 178.359 176.600 0.016 0.000 0.985 61 E CA 1.129 57.561 56.400 0.054 0.000 0.814 61 E CB -0.233 29.471 29.700 0.006 0.000 0.752 61 E HN 0.252 nan 8.360 nan 0.000 0.466 62 V N 0.293 120.192 119.914 -0.026 0.000 2.343 62 V HA -0.213 3.908 4.120 0.003 0.000 0.247 62 V C 1.929 178.027 176.094 0.006 0.000 1.051 62 V CA 1.759 64.019 62.300 -0.066 0.000 1.036 62 V CB -0.625 31.077 31.823 -0.202 0.000 0.654 62 V HN 0.246 nan 8.190 nan 0.000 0.451 63 F N 0.871 120.897 119.950 0.126 0.000 2.186 63 F HA -0.060 4.468 4.527 0.002 0.000 0.299 63 F C 2.314 178.153 175.800 0.065 0.000 1.090 63 F CA 0.835 58.890 58.000 0.091 0.000 1.307 63 F CB -1.156 37.906 39.000 0.104 0.000 1.019 63 F HN 0.223 nan 8.300 nan 0.000 0.489 64 N N 0.344 119.186 118.700 0.236 0.000 2.142 64 N HA -0.157 4.585 4.740 0.003 0.000 0.186 64 N C 1.737 177.292 175.510 0.076 0.000 1.023 64 N CA 1.116 54.245 53.050 0.133 0.000 0.852 64 N CB -0.670 37.868 38.487 0.085 0.000 0.998 64 N HN 0.421 nan 8.380 nan 0.000 0.424 65 Q N -0.524 119.305 119.800 0.049 0.000 2.364 65 Q HA 0.046 4.388 4.340 0.003 0.000 0.207 65 Q C 1.073 177.100 176.000 0.045 0.000 0.970 65 Q CA 0.570 56.383 55.803 0.017 0.000 0.888 65 Q CB 0.039 28.765 28.738 -0.019 0.000 0.951 65 Q HN 0.376 nan 8.270 nan 0.000 0.469 66 C N 0.804 120.158 119.300 0.089 0.000 2.673 66 C HA 0.099 4.560 4.460 0.003 0.000 0.274 66 C C -0.046 174.993 174.990 0.082 0.000 1.276 66 C CA -0.319 58.756 59.018 0.096 0.000 1.701 66 C CB -1.072 26.755 27.740 0.146 0.000 1.836 66 C HN 0.514 nan 8.230 nan 0.000 0.596 67 E N 0.419 120.663 120.200 0.073 0.000 2.240 67 E HA -0.192 4.160 4.350 0.003 0.000 0.194 67 E C -0.613 176.015 176.600 0.047 0.000 1.385 67 E CA 0.201 56.633 56.400 0.053 0.000 0.686 67 E CB -1.248 28.473 29.700 0.034 0.000 1.125 67 E HN 0.662 nan 8.360 nan 0.000 0.359 68 L N 0.173 121.432 121.223 0.060 0.000 2.256 68 L HA 0.525 4.867 4.340 0.003 0.000 0.261 68 L C 0.126 176.994 176.870 -0.003 0.000 1.022 68 L CA -1.069 53.778 54.840 0.012 0.000 0.828 68 L CB 1.601 43.651 42.059 -0.015 0.000 1.374 68 L HN 0.049 nan 8.230 nan 0.000 0.436 69 Q N 0.670 120.435 119.800 -0.058 0.000 2.341 69 Q HA 0.557 4.898 4.340 0.003 0.000 0.268 69 Q C -1.369 174.548 176.000 -0.139 0.000 1.013 69 Q CA -0.300 55.469 55.803 -0.056 0.000 0.798 69 Q CB 2.513 31.225 28.738 -0.043 0.000 1.253 69 Q HN 0.263 nan 8.270 nan 0.000 0.457 70 V N 1.919 121.759 119.914 -0.125 0.000 2.581 70 V HA 0.456 4.578 4.120 0.003 0.000 0.303 70 V C -0.462 175.525 176.094 -0.178 0.000 1.041 70 V CA -0.753 61.385 62.300 -0.269 0.000 0.907 70 V CB 1.947 33.573 31.823 -0.328 0.000 0.994 70 V HN 0.711 nan 8.190 nan 0.000 0.442 71 E N 2.804 122.835 120.200 -0.282 0.000 2.220 71 E HA 0.305 4.657 4.350 0.003 0.000 0.256 71 E C -1.778 174.707 176.600 -0.192 0.000 0.881 71 E CA -0.587 55.735 56.400 -0.131 0.000 0.766 71 E CB 1.021 30.665 29.700 -0.093 0.000 1.187 71 E HN 0.670 nan 8.360 nan 0.000 0.419 72 W N 4.923 126.246 121.300 0.039 0.000 2.335 72 W HA 0.172 4.831 4.660 -0.000 0.000 0.306 72 W C 0.737 177.287 176.519 0.051 0.000 1.216 72 W CA -0.586 56.806 57.345 0.078 0.000 1.237 72 W CB 0.702 30.229 29.460 0.112 0.000 1.243 72 W HN 0.589 nan 8.180 nan 0.000 0.493 73 L N 3.306 124.684 121.223 0.259 0.000 2.509 73 L HA 0.196 4.538 4.340 0.003 0.000 0.222 73 L C -0.172 176.591 176.870 -0.179 0.000 1.123 73 L CA 0.444 55.308 54.840 0.040 0.000 0.856 73 L CB -1.149 40.937 42.059 0.044 0.000 0.985 73 L HN 0.180 nan 8.230 nan 0.000 0.456 74 F N -1.333 118.751 119.950 0.224 0.000 2.588 74 F HA 0.427 4.956 4.527 0.003 0.000 0.310 74 F C 0.449 176.343 175.800 0.156 0.000 1.082 74 F CA -1.332 56.771 58.000 0.171 0.000 0.929 74 F CB 1.264 40.361 39.000 0.161 0.000 1.254 74 F HN -0.363 nan 8.300 nan 0.000 0.455 75 K N 0.988 121.547 120.400 0.265 0.000 2.270 75 K HA 0.175 4.497 4.320 0.003 0.000 0.276 75 K C -0.180 176.503 176.600 0.139 0.000 1.023 75 K CA -0.604 55.772 56.287 0.148 0.000 0.955 75 K CB 0.917 33.480 32.500 0.105 0.000 0.975 75 K HN 0.630 nan 8.250 nan 0.000 0.471 76 E N 0.594 120.824 120.200 0.049 0.000 2.414 76 E HA -0.020 4.331 4.350 0.003 0.000 0.263 76 E C 0.629 177.285 176.600 0.093 0.000 1.000 76 E CA 0.905 57.329 56.400 0.040 0.000 0.914 76 E CB 0.236 29.937 29.700 0.002 0.000 0.948 76 E HN 0.756 nan 8.360 nan 0.000 0.444 77 G N 2.944 111.794 108.800 0.083 0.000 2.232 77 G HA2 -0.247 3.715 3.960 0.003 0.000 0.226 77 G HA3 -0.247 3.715 3.960 0.003 0.000 0.226 77 G C 0.172 175.147 174.900 0.126 0.000 0.996 77 G CA 0.079 45.240 45.100 0.102 0.000 0.626 77 G HN 0.588 nan 8.290 nan 0.000 0.509 78 S N 0.405 116.188 115.700 0.139 0.000 2.560 78 S HA 0.478 4.950 4.470 0.003 0.000 0.284 78 S C -0.303 174.354 174.600 0.096 0.000 1.327 78 S CA -0.090 58.211 58.200 0.168 0.000 1.055 78 S CB 0.798 64.155 63.200 0.262 0.000 0.868 78 S HN 0.507 nan 8.310 nan 0.000 0.506 79 F N 3.844 123.792 119.950 -0.003 0.000 2.390 79 F HA 0.404 4.933 4.527 0.003 0.000 0.361 79 F C -0.328 175.422 175.800 -0.084 0.000 1.124 79 F CA -0.690 57.266 58.000 -0.073 0.000 1.149 79 F CB 0.136 39.067 39.000 -0.116 0.000 1.160 79 F HN 0.363 nan 8.300 nan 0.000 0.501 80 L N 5.845 126.793 121.223 -0.459 0.000 2.326 80 L HA 0.380 4.721 4.340 0.003 0.000 0.278 80 L C -0.301 176.391 176.870 -0.296 0.000 1.092 80 L CA -0.383 54.236 54.840 -0.369 0.000 0.810 80 L CB 1.133 42.926 42.059 -0.443 0.000 1.153 80 L HN 0.547 nan 8.230 nan 0.000 0.439 81 E N 3.818 123.946 120.200 -0.119 0.000 3.108 81 E HA 0.186 4.538 4.350 0.003 0.000 0.228 81 E C -2.343 174.228 176.600 -0.048 0.000 1.176 81 E CA -1.514 54.863 56.400 -0.038 0.000 0.881 81 E CB 1.003 30.754 29.700 0.084 0.000 1.354 81 E HN 0.356 nan 8.360 nan 0.000 0.400 82 P HA -0.049 nan 4.420 nan 0.000 0.244 82 P C 0.550 177.826 177.300 -0.040 0.000 1.723 82 P CA 0.349 63.412 63.100 -0.061 0.000 1.110 82 P CB 0.313 31.956 31.700 -0.095 0.000 1.972 83 S N 1.768 117.461 115.700 -0.012 0.000 2.412 83 S HA -0.040 4.432 4.470 0.003 0.000 0.223 83 S C 1.058 175.660 174.600 0.003 0.000 1.048 83 S CA -0.159 58.041 58.200 0.001 0.000 0.954 83 S CB -0.594 62.618 63.200 0.020 0.000 0.840 83 S HN 0.319 nan 8.310 nan 0.000 0.503 84 K N 3.883 124.290 120.400 0.010 0.000 2.404 84 K HA -0.098 4.223 4.320 0.003 0.000 0.271 84 K C -0.046 176.557 176.600 0.005 0.000 1.130 84 K CA 0.958 57.253 56.287 0.012 0.000 1.181 84 K CB -0.550 31.964 32.500 0.022 0.000 0.840 84 K HN 0.742 nan 8.250 nan 0.000 0.483 85 N N 2.473 121.174 118.700 0.002 0.000 2.461 85 N HA -0.099 4.643 4.740 0.003 0.000 0.188 85 N C -0.218 175.290 175.510 -0.004 0.000 1.134 85 N CA -0.275 52.772 53.050 -0.005 0.000 0.878 85 N CB 0.147 38.630 38.487 -0.006 0.000 0.972 85 N HN 0.486 nan 8.380 nan 0.000 0.456 86 D N 1.520 121.923 120.400 0.004 0.000 2.149 86 D HA -0.193 4.449 4.640 0.003 0.000 0.194 86 D C 1.839 178.140 176.300 0.000 0.000 1.001 86 D CA 2.161 56.165 54.000 0.007 0.000 0.849 86 D CB -0.050 40.759 40.800 0.016 0.000 0.939 86 D HN 0.574 nan 8.370 nan 0.000 0.449 87 S N -3.727 111.972 115.700 -0.002 0.000 2.658 87 S HA 0.360 4.832 4.470 0.003 0.000 0.277 87 S C 1.727 176.308 174.600 -0.031 0.000 1.078 87 S CA 0.493 58.683 58.200 -0.017 0.000 1.124 87 S CB 0.910 64.114 63.200 0.006 0.000 1.016 87 S HN 0.328 nan 8.310 nan 0.000 0.543 88 G N 1.779 110.567 108.800 -0.019 0.000 2.162 88 G HA2 -0.247 3.715 3.960 0.003 0.000 0.260 88 G HA3 -0.247 3.715 3.960 0.003 0.000 0.260 88 G C -0.121 174.755 174.900 -0.040 0.000 0.976 88 G CA 0.727 45.808 45.100 -0.032 0.000 0.655 88 G HN 0.675 nan 8.290 nan 0.000 0.533 89 K N -0.863 119.532 120.400 -0.009 0.000 2.395 89 K HA 0.854 5.176 4.320 0.003 0.000 0.245 89 K C -0.603 176.060 176.600 0.105 0.000 1.017 89 K CA -1.016 55.296 56.287 0.042 0.000 0.852 89 K CB 2.259 34.785 32.500 0.045 0.000 1.311 89 K HN 0.117 nan 8.250 nan 0.000 0.452 90 I N 1.338 121.989 120.570 0.134 0.000 2.586 90 I HA 0.088 4.260 4.170 0.003 0.000 0.288 90 I C -0.837 175.291 176.117 0.019 0.000 1.147 90 I CA -1.024 60.314 61.300 0.064 0.000 1.047 90 I CB 2.263 40.214 38.000 -0.081 0.000 1.244 90 I HN 0.274 nan 8.210 nan 0.000 0.429 91 V N 8.022 127.914 119.914 -0.037 0.000 2.446 91 V HA 0.105 4.227 4.120 0.003 0.000 0.276 91 V C 0.820 176.941 176.094 0.046 0.000 1.030 91 V CA 0.476 62.641 62.300 -0.225 0.000 1.033 91 V CB 1.455 33.116 31.823 -0.271 0.000 0.993 91 V HN 0.608 nan 8.190 nan 0.000 0.477 92 V N 4.178 124.124 119.914 0.053 0.000 3.643 92 V HA 0.820 4.941 4.120 0.003 0.000 0.280 92 V C 0.460 176.666 176.094 0.188 0.000 1.351 92 V CA 0.659 63.135 62.300 0.293 0.000 1.073 92 V CB -0.129 31.895 31.823 0.335 0.000 0.863 92 V HN 1.446 nan 8.190 nan 0.000 0.436 93 A N 0.069 122.823 122.820 -0.110 0.000 2.582 93 A HA 0.730 5.052 4.320 0.003 0.000 0.297 93 A C -1.117 176.245 177.584 -0.369 0.000 1.059 93 A CA -0.821 50.991 52.037 -0.374 0.000 0.705 93 A CB 1.351 19.779 19.000 -0.953 0.000 1.279 93 A HN 0.287 nan 8.150 nan 0.000 0.404 94 K N 1.172 121.365 120.400 -0.344 0.000 2.244 94 K HA 0.772 5.094 4.320 0.003 0.000 0.260 94 K C -1.061 175.338 176.600 -0.336 0.000 0.951 94 K CA -0.134 55.985 56.287 -0.280 0.000 0.826 94 K CB 1.929 34.320 32.500 -0.182 0.000 1.108 94 K HN 0.593 nan 8.250 nan 0.000 0.433 95 I N 1.524 121.905 120.570 -0.316 0.000 2.646 95 I HA 0.415 4.586 4.170 0.003 0.000 0.299 95 I C -0.313 175.681 176.117 -0.206 0.000 1.036 95 I CA -0.772 60.324 61.300 -0.340 0.000 1.074 95 I CB 2.392 40.107 38.000 -0.474 0.000 1.258 95 I HN 0.660 nan 8.210 nan 0.000 0.430 96 T N 0.924 115.376 114.554 -0.170 0.000 2.933 96 T HA 0.908 5.260 4.350 0.003 0.000 0.305 96 T C -0.478 174.177 174.700 -0.076 0.000 1.092 96 T CA -0.730 61.310 62.100 -0.101 0.000 1.008 96 T CB 2.103 70.925 68.868 -0.075 0.000 1.102 96 T HN 1.188 nan 8.240 nan 0.000 0.469 97 G N 1.611 110.382 108.800 -0.047 0.000 2.337 97 G HA2 0.486 4.448 3.960 0.003 0.000 0.298 97 G HA3 0.486 4.448 3.960 0.003 0.000 0.298 97 G C -3.499 171.395 174.900 -0.011 0.000 1.335 97 G CA -0.998 44.088 45.100 -0.025 0.000 0.875 97 G HN 0.704 nan 8.290 nan 0.000 0.579 98 P HA 0.312 nan 4.420 nan 0.000 0.264 98 P C 1.130 178.436 177.300 0.011 0.000 1.183 98 P CA 0.823 63.926 63.100 0.006 0.000 0.763 98 P CB 1.073 32.780 31.700 0.012 0.000 0.807 99 A N 5.920 128.746 122.820 0.010 0.000 1.896 99 A HA -0.312 4.010 4.320 0.003 0.000 0.220 99 A C 1.958 179.559 177.584 0.029 0.000 1.206 99 A CA 2.573 54.619 52.037 0.016 0.000 0.647 99 A CB -1.257 17.751 19.000 0.014 0.000 0.828 99 A HN 0.697 nan 8.150 nan 0.000 0.455 100 K N -0.917 119.502 120.400 0.032 0.000 2.063 100 K HA -0.232 4.090 4.320 0.003 0.000 0.208 100 K C 1.573 178.205 176.600 0.053 0.000 1.048 100 K CA 1.811 58.126 56.287 0.046 0.000 0.928 100 K CB -0.559 31.970 32.500 0.048 0.000 0.713 100 K HN 0.372 nan 8.250 nan 0.000 0.442 101 N N 1.444 120.172 118.700 0.048 0.000 2.084 101 N HA -0.099 4.643 4.740 0.003 0.000 0.190 101 N C 1.930 177.486 175.510 0.076 0.000 1.030 101 N CA 1.604 54.690 53.050 0.060 0.000 0.849 101 N CB -0.354 38.163 38.487 0.050 0.000 1.012 101 N HN 0.260 nan 8.380 nan 0.000 0.423 102 I N 0.782 121.386 120.570 0.056 0.000 2.118 102 I HA -0.287 3.885 4.170 0.003 0.000 0.241 102 I C 1.898 178.067 176.117 0.086 0.000 1.070 102 I CA 1.146 62.482 61.300 0.060 0.000 1.327 102 I CB -0.482 37.528 38.000 0.017 0.000 1.034 102 I HN 0.089 nan 8.210 nan 0.000 0.405 103 L N -0.104 121.162 121.223 0.072 0.000 2.131 103 L HA -0.205 4.137 4.340 0.003 0.000 0.210 103 L C 2.611 179.532 176.870 0.085 0.000 1.092 103 L CA 0.782 55.669 54.840 0.078 0.000 0.759 103 L CB -0.647 41.452 42.059 0.068 0.000 0.903 103 L HN 0.285 nan 8.230 nan 0.000 0.435 104 L N 0.774 122.047 121.223 0.083 0.000 1.970 104 L HA -0.189 4.152 4.340 0.003 0.000 0.212 104 L C 2.756 179.684 176.870 0.098 0.000 1.071 104 L CA 2.094 56.983 54.840 0.081 0.000 0.751 104 L CB -0.734 41.367 42.059 0.071 0.000 0.889 104 L HN 0.155 nan 8.230 nan 0.000 0.432 105 A N -0.783 122.116 122.820 0.131 0.000 1.958 105 A HA -0.348 3.973 4.320 0.003 0.000 0.221 105 A C 2.266 179.949 177.584 0.165 0.000 1.178 105 A CA 2.093 54.235 52.037 0.174 0.000 0.642 105 A CB -0.920 18.268 19.000 0.313 0.000 0.816 105 A HN 0.706 nan 8.150 nan 0.000 0.453 106 E N -0.789 119.508 120.200 0.161 0.000 2.048 106 E HA -0.318 4.034 4.350 0.003 0.000 0.202 106 E C 2.286 178.953 176.600 0.112 0.000 1.021 106 E CA 1.794 58.288 56.400 0.157 0.000 0.825 106 E CB -0.146 29.627 29.700 0.123 0.000 0.756 106 E HN 0.394 nan 8.360 nan 0.000 0.454 107 R N 0.221 120.768 120.500 0.079 0.000 2.073 107 R HA -0.026 4.316 4.340 0.003 0.000 0.229 107 R C 2.270 178.583 176.300 0.021 0.000 1.120 107 R CA 2.102 58.232 56.100 0.051 0.000 0.967 107 R CB -1.058 29.267 30.300 0.042 0.000 0.862 107 R HN 0.237 nan 8.270 nan 0.000 0.436 108 T N 0.602 115.170 114.554 0.025 0.000 2.684 108 T HA -0.145 4.207 4.350 0.003 0.000 0.267 108 T C 1.784 176.466 174.700 -0.030 0.000 1.036 108 T CA 1.789 63.890 62.100 0.003 0.000 1.148 108 T CB -0.551 68.357 68.868 0.067 0.000 0.863 108 T HN 0.396 nan 8.240 nan 0.000 0.436 109 A N 1.253 124.051 122.820 -0.037 0.000 1.902 109 A HA 0.022 4.344 4.320 0.003 0.000 0.217 109 A C 2.331 179.876 177.584 -0.065 0.000 1.181 109 A CA 1.173 53.140 52.037 -0.117 0.000 0.623 109 A CB -0.822 18.028 19.000 -0.249 0.000 0.818 109 A HN 0.485 nan 8.150 nan 0.000 0.443 110 L N -0.349 120.873 121.223 -0.001 0.000 2.093 110 L HA -0.163 4.178 4.340 0.003 0.000 0.208 110 L C 2.002 178.850 176.870 -0.038 0.000 1.085 110 L CA 1.097 55.943 54.840 0.009 0.000 0.755 110 L CB -0.731 41.382 42.059 0.089 0.000 0.904 110 L HN 0.366 nan 8.230 nan 0.000 0.435 111 N N 0.300 118.963 118.700 -0.062 0.000 2.331 111 N HA -0.064 4.678 4.740 0.003 0.000 0.180 111 N C 1.862 177.270 175.510 -0.170 0.000 1.019 111 N CA 1.066 54.053 53.050 -0.106 0.000 0.881 111 N CB 0.027 38.432 38.487 -0.136 0.000 0.972 111 N HN 0.367 nan 8.380 nan 0.000 0.435 112 I N 0.570 121.030 120.570 -0.183 0.000 2.235 112 I HA -0.165 4.007 4.170 0.003 0.000 0.241 112 I C 1.997 178.001 176.117 -0.188 0.000 1.085 112 I CA 0.662 61.835 61.300 -0.211 0.000 1.378 112 I CB -0.170 37.759 38.000 -0.119 0.000 1.076 112 I HN 0.010 nan 8.210 nan 0.000 0.415 113 L N 0.567 121.656 121.223 -0.223 0.000 2.012 113 L HA -0.233 4.108 4.340 0.003 0.000 0.210 113 L C 2.897 179.595 176.870 -0.286 0.000 1.073 113 L CA 1.857 56.459 54.840 -0.397 0.000 0.748 113 L CB -0.877 40.685 42.059 -0.828 0.000 0.891 113 L HN 0.377 nan 8.230 nan 0.000 0.431 114 S N 0.253 115.886 115.700 -0.111 0.000 2.359 114 S HA -0.267 4.204 4.470 0.003 0.000 0.223 114 S C 2.090 176.726 174.600 0.061 0.000 1.039 114 S CA 1.376 59.660 58.200 0.140 0.000 1.042 114 S CB -0.484 62.792 63.200 0.128 0.000 0.915 114 S HN 0.374 nan 8.310 nan 0.000 0.439 115 R N 0.561 121.043 120.500 -0.029 0.000 2.073 115 R HA 0.089 4.431 4.340 0.003 0.000 0.229 115 R C 2.913 179.186 176.300 -0.044 0.000 1.120 115 R CA 1.189 57.262 56.100 -0.046 0.000 0.967 115 R CB -0.686 29.553 30.300 -0.103 0.000 0.862 115 R HN 0.532 nan 8.270 nan 0.000 0.436 116 S N 0.249 115.903 115.700 -0.076 0.000 2.356 116 S HA -0.121 4.351 4.470 0.003 0.000 0.223 116 S C 1.934 176.535 174.600 0.002 0.000 1.032 116 S CA 1.625 59.791 58.200 -0.056 0.000 1.005 116 S CB -0.087 63.067 63.200 -0.076 0.000 0.867 116 S HN 0.238 nan 8.310 nan 0.000 0.449 117 S N 0.493 116.210 115.700 0.029 0.000 2.399 117 S HA 0.003 4.475 4.470 0.003 0.000 0.231 117 S C 1.968 176.607 174.600 0.066 0.000 1.022 117 S CA 1.022 59.275 58.200 0.088 0.000 0.983 117 S CB -0.841 62.522 63.200 0.271 0.000 0.803 117 S HN 0.701 nan 8.310 nan 0.000 0.480 118 G N 1.534 110.370 108.800 0.060 0.000 2.402 118 G HA2 -0.104 3.858 3.960 0.003 0.000 0.216 118 G HA3 -0.104 3.858 3.960 0.003 0.000 0.216 118 G C 1.324 176.249 174.900 0.042 0.000 1.162 118 G CA 0.516 45.642 45.100 0.044 0.000 0.777 118 G HN 0.486 nan 8.290 nan 0.000 0.539 119 I N 1.218 121.810 120.570 0.037 0.000 2.286 119 I HA -0.092 4.080 4.170 0.003 0.000 0.245 119 I C 3.284 179.433 176.117 0.055 0.000 1.104 119 I CA 0.818 62.149 61.300 0.052 0.000 1.397 119 I CB -0.191 37.837 38.000 0.048 0.000 1.072 119 I HN 0.233 nan 8.210 nan 0.000 0.417 120 A N 0.515 123.358 122.820 0.038 0.000 1.883 120 A HA -0.224 4.097 4.320 0.003 0.000 0.217 120 A C 2.393 180.034 177.584 0.095 0.000 1.186 120 A CA 2.592 54.652 52.037 0.038 0.000 0.624 120 A CB -1.171 17.835 19.000 0.011 0.000 0.822 120 A HN 0.364 nan 8.150 nan 0.000 0.444 121 T N 0.327 114.931 114.554 0.085 0.000 2.652 121 T HA -0.084 4.268 4.350 0.003 0.000 0.267 121 T C 2.200 176.998 174.700 0.163 0.000 1.039 121 T CA 1.933 64.109 62.100 0.126 0.000 1.153 121 T CB -0.548 68.353 68.868 0.055 0.000 0.863 121 T HN 0.624 nan 8.240 nan 0.000 0.428 122 A N 0.878 123.763 122.820 0.108 0.000 2.070 122 A HA -0.062 4.260 4.320 0.003 0.000 0.220 122 A C 2.561 180.206 177.584 0.101 0.000 1.159 122 A CA 1.779 53.872 52.037 0.094 0.000 0.656 122 A CB -0.633 18.402 19.000 0.059 0.000 0.800 122 A HN 0.433 nan 8.150 nan 0.000 0.453 123 S N -1.486 114.280 115.700 0.111 0.000 2.362 123 S HA -0.111 4.360 4.470 0.003 0.000 0.221 123 S C 1.989 176.655 174.600 0.109 0.000 1.032 123 S CA 0.892 59.150 58.200 0.097 0.000 0.973 123 S CB -0.524 62.722 63.200 0.077 0.000 0.849 123 S HN 0.815 nan 8.310 nan 0.000 0.465 124 H N 1.983 121.093 119.070 0.066 0.000 2.353 124 H HA 0.015 4.573 4.556 0.003 0.000 0.300 124 H C 1.742 177.103 175.328 0.054 0.000 1.090 124 H CA 1.601 57.692 56.048 0.072 0.000 1.327 124 H CB -0.082 29.757 29.762 0.128 0.000 1.383 124 H HN 0.291 nan 8.280 nan 0.000 0.508 125 K N 0.053 120.598 120.400 0.241 0.000 2.063 125 K HA -0.088 4.234 4.320 0.003 0.000 0.208 125 K C 2.460 179.073 176.600 0.023 0.000 1.048 125 K CA 1.662 58.038 56.287 0.148 0.000 0.928 125 K CB 0.112 32.697 32.500 0.142 0.000 0.713 125 K HN 0.320 nan 8.250 nan 0.000 0.442 126 I N 0.048 120.629 120.570 0.018 0.000 2.500 126 I HA -0.159 4.013 4.170 0.003 0.000 0.252 126 I C 2.171 178.272 176.117 -0.027 0.000 1.142 126 I CA 0.481 61.779 61.300 -0.004 0.000 1.451 126 I CB -0.009 37.999 38.000 0.014 0.000 1.093 126 I HN 0.095 nan 8.210 nan 0.000 0.430 127 I N 0.825 121.366 120.570 -0.049 0.000 2.617 127 I HA -0.199 3.972 4.170 0.003 0.000 0.256 127 I C 2.591 178.641 176.117 -0.112 0.000 1.167 127 I CA 1.327 62.593 61.300 -0.055 0.000 1.469 127 I CB -0.180 37.788 38.000 -0.055 0.000 1.098 127 I HN 0.183 nan 8.210 nan 0.000 0.436 128 S N -0.069 115.507 115.700 -0.206 0.000 2.406 128 S HA -0.120 4.352 4.470 0.003 0.000 0.228 128 S C 1.971 176.514 174.600 -0.095 0.000 1.020 128 S CA 0.976 59.050 58.200 -0.209 0.000 0.965 128 S CB -0.888 62.127 63.200 -0.308 0.000 0.798 128 S HN 0.410 nan 8.310 nan 0.000 0.488 129 L N 2.224 123.406 121.223 -0.069 0.000 2.023 129 L HA 0.301 4.642 4.340 0.003 0.000 0.205 129 L C 2.715 179.561 176.870 -0.039 0.000 1.073 129 L CA 1.740 56.553 54.840 -0.045 0.000 0.745 129 L CB -1.357 40.678 42.059 -0.039 0.000 0.900 129 L HN 0.322 nan 8.230 nan 0.000 0.435 130 A N -0.485 122.317 122.820 -0.031 0.000 1.902 130 A HA -0.260 4.062 4.320 0.003 0.000 0.217 130 A C 2.466 180.087 177.584 0.061 0.000 1.181 130 A CA 1.881 53.919 52.037 0.001 0.000 0.623 130 A CB -0.620 18.415 19.000 0.058 0.000 0.818 130 A HN 0.451 nan 8.150 nan 0.000 0.443 131 R N 0.664 121.181 120.500 0.028 0.000 2.096 131 R HA -0.110 4.232 4.340 0.003 0.000 0.235 131 R C 2.329 178.630 176.300 0.002 0.000 1.127 131 R CA 1.792 57.898 56.100 0.011 0.000 0.968 131 R CB -0.449 29.833 30.300 -0.030 0.000 0.861 131 R HN 0.645 nan 8.270 nan 0.000 0.440 132 S N -1.433 114.260 115.700 -0.013 0.000 2.595 132 S HA -0.090 4.382 4.470 0.003 0.000 0.235 132 S C 1.477 176.073 174.600 -0.006 0.000 0.974 132 S CA 1.083 59.274 58.200 -0.015 0.000 0.942 132 S CB -0.285 62.901 63.200 -0.023 0.000 0.766 132 S HN 0.510 nan 8.310 nan 0.000 0.536 133 T N -3.971 110.586 114.554 0.005 0.000 3.040 133 T HA 0.559 4.911 4.350 0.003 0.000 0.250 133 T C 1.574 176.290 174.700 0.027 0.000 1.058 133 T CA 0.591 62.694 62.100 0.006 0.000 0.988 133 T CB 0.135 68.997 68.868 -0.011 0.000 0.993 133 T HN 1.038 nan 8.240 nan 0.000 0.519 134 G N 0.576 109.399 108.800 0.038 0.000 2.218 134 G HA2 -0.248 3.713 3.960 0.003 0.000 0.216 134 G HA3 -0.248 3.713 3.960 0.003 0.000 0.216 134 G C -0.111 174.832 174.900 0.071 0.000 0.994 134 G CA -0.164 44.960 45.100 0.039 0.000 0.637 134 G HN 0.666 nan 8.290 nan 0.000 0.505 135 Y N 2.301 122.581 120.300 -0.034 0.000 2.810 135 Y HA 0.381 4.933 4.550 0.003 0.000 0.332 135 Y C 1.365 177.257 175.900 -0.012 0.000 1.243 135 Y CA 1.061 59.145 58.100 -0.027 0.000 1.537 135 Y CB 0.583 39.005 38.460 -0.063 0.000 1.265 135 Y HN 0.136 nan 8.280 nan 0.000 0.572 136 K N 4.306 124.376 120.400 -0.550 0.000 2.387 136 K HA 0.236 4.557 4.320 0.003 0.000 0.203 136 K C 0.778 177.033 176.600 -0.575 0.000 1.030 136 K CA 0.229 56.264 56.287 -0.420 0.000 1.099 136 K CB 0.533 32.905 32.500 -0.214 0.000 0.863 136 K HN 0.877 nan 8.250 nan 0.000 0.529 137 G N 0.175 108.218 108.800 -1.261 0.000 2.543 137 G HA2 0.190 4.151 3.960 0.003 0.000 0.267 137 G HA3 0.190 4.151 3.960 0.003 0.000 0.267 137 G C -0.439 174.321 174.900 -0.233 0.000 1.406 137 G CA -0.239 44.430 45.100 -0.719 0.000 1.048 137 G HN -0.035 nan 8.290 nan 0.000 0.548 138 T N 0.695 115.309 114.554 0.100 0.000 2.859 138 T HA 0.513 4.865 4.350 0.003 0.000 0.281 138 T C -0.493 174.391 174.700 0.306 0.000 1.005 138 T CA -0.185 62.013 62.100 0.165 0.000 1.025 138 T CB 1.404 70.335 68.868 0.105 0.000 0.977 138 T HN 0.135 nan 8.240 nan 0.000 0.458 139 I N 2.707 123.408 120.570 0.218 0.000 2.382 139 I HA 0.592 4.763 4.170 0.003 0.000 0.286 139 I C 0.325 176.541 176.117 0.164 0.000 1.002 139 I CA -0.882 60.543 61.300 0.209 0.000 1.135 139 I CB 0.600 38.690 38.000 0.149 0.000 1.288 139 I HN 0.721 nan 8.210 nan 0.000 0.448 140 A N 4.761 127.695 122.820 0.190 0.000 2.313 140 A HA 0.951 5.272 4.320 0.003 0.000 0.323 140 A C 0.315 178.011 177.584 0.187 0.000 1.133 140 A CA -0.279 51.874 52.037 0.193 0.000 0.847 140 A CB 1.331 20.499 19.000 0.281 0.000 1.308 140 A HN 0.726 nan 8.150 nan 0.000 0.475 141 G N -1.137 107.771 108.800 0.180 0.000 2.641 141 G HA2 0.622 4.584 3.960 0.003 0.000 0.239 141 G HA3 0.622 4.584 3.960 0.003 0.000 0.239 141 G C 0.088 175.076 174.900 0.147 0.000 1.402 141 G CA 0.353 45.573 45.100 0.200 0.000 1.046 141 G HN 1.472 nan 8.290 nan 0.000 0.565 142 T N -3.958 110.716 114.554 0.200 0.000 2.669 142 T HA 0.469 4.821 4.350 0.003 0.000 0.283 142 T C 0.470 175.152 174.700 -0.031 0.000 1.019 142 T CA -0.784 61.345 62.100 0.047 0.000 1.039 142 T CB 1.959 70.888 68.868 0.101 0.000 1.374 142 T HN 0.271 nan 8.240 nan 0.000 0.523 143 R N -0.050 120.427 120.500 -0.039 0.000 2.359 143 R HA 0.205 4.547 4.340 0.003 0.000 0.231 143 R C 0.104 176.398 176.300 -0.009 0.000 0.913 143 R CA -0.056 56.006 56.100 -0.064 0.000 1.075 143 R CB 0.119 30.382 30.300 -0.063 0.000 1.087 143 R HN 0.443 nan 8.270 nan 0.000 0.515 144 K N 1.883 122.337 120.400 0.090 0.000 2.307 144 K HA 0.061 4.383 4.320 0.003 0.000 0.240 144 K C -0.113 176.599 176.600 0.186 0.000 1.214 144 K CA 0.026 56.374 56.287 0.102 0.000 1.149 144 K CB 0.594 33.139 32.500 0.076 0.000 1.668 144 K HN 0.068 nan 8.250 nan 0.000 0.314 145 T N -2.291 112.299 114.554 0.061 0.000 2.949 145 T HA 0.269 4.621 4.350 0.003 0.000 0.287 145 T C 0.402 175.112 174.700 0.017 0.000 1.034 145 T CA -0.866 61.253 62.100 0.032 0.000 1.018 145 T CB 1.410 70.219 68.868 -0.098 0.000 1.135 145 T HN 0.056 nan 8.240 nan 0.000 0.532 146 T N 3.512 118.070 114.554 0.007 0.000 2.834 146 T HA 0.322 4.673 4.350 0.003 0.000 0.298 146 T C -2.401 172.295 174.700 -0.006 0.000 0.966 146 T CA -0.588 61.509 62.100 -0.006 0.000 1.141 146 T CB 0.046 68.898 68.868 -0.025 0.000 0.905 146 T HN 0.439 nan 8.240 nan 0.000 0.535 147 P HA 0.156 nan 4.420 nan 0.000 0.261 147 P C 1.122 178.444 177.300 0.036 0.000 1.183 147 P CA 0.960 64.068 63.100 0.014 0.000 0.761 147 P CB 0.146 31.854 31.700 0.014 0.000 0.785 148 G N 2.719 111.553 108.800 0.057 0.000 2.225 148 G HA2 -0.293 3.668 3.960 0.003 0.000 0.254 148 G HA3 -0.293 3.668 3.960 0.003 0.000 0.254 148 G C 0.415 175.409 174.900 0.155 0.000 0.988 148 G CA 0.124 45.291 45.100 0.111 0.000 0.625 148 G HN 0.546 nan 8.290 nan 0.000 0.527 149 L N 0.593 121.868 121.223 0.086 0.000 2.910 149 L HA 0.539 4.881 4.340 0.003 0.000 0.252 149 L C 2.094 178.983 176.870 0.031 0.000 1.195 149 L CA 0.814 55.699 54.840 0.076 0.000 1.003 149 L CB 0.016 42.056 42.059 -0.031 0.000 1.328 149 L HN 0.311 nan 8.230 nan 0.000 0.540 150 R N -0.331 120.183 120.500 0.022 0.000 2.091 150 R HA -0.213 4.129 4.340 0.003 0.000 0.238 150 R C 2.289 178.613 176.300 0.039 0.000 1.136 150 R CA 1.931 57.999 56.100 -0.052 0.000 0.959 150 R CB -0.082 30.117 30.300 -0.169 0.000 0.856 150 R HN 0.349 nan 8.270 nan 0.000 0.437 151 R N 0.160 120.774 120.500 0.191 0.000 2.080 151 R HA -0.182 4.159 4.340 0.003 0.000 0.236 151 R C 2.291 178.707 176.300 0.193 0.000 1.137 151 R CA 1.868 58.148 56.100 0.300 0.000 0.943 151 R CB -0.482 30.006 30.300 0.313 0.000 0.846 151 R HN 0.297 nan 8.270 nan 0.000 0.431 152 L N 1.500 122.719 121.223 -0.007 0.000 2.046 152 L HA -0.149 4.192 4.340 0.003 0.000 0.208 152 L C 1.689 178.489 176.870 -0.116 0.000 1.077 152 L CA 1.890 56.524 54.840 -0.344 0.000 0.747 152 L CB -0.382 41.309 42.059 -0.613 0.000 0.896 152 L HN 0.264 nan 8.230 nan 0.000 0.432 153 E N -0.872 119.286 120.200 -0.070 0.000 2.107 153 E HA -0.164 4.188 4.350 0.003 0.000 0.191 153 E C 2.013 178.592 176.600 -0.036 0.000 0.982 153 E CA 0.723 57.088 56.400 -0.058 0.000 0.809 153 E CB -0.048 29.602 29.700 -0.083 0.000 0.756 153 E HN 0.385 nan 8.360 nan 0.000 0.459 154 K N 0.671 121.069 120.400 -0.003 0.000 2.025 154 K HA -0.156 4.166 4.320 0.003 0.000 0.207 154 K C 2.063 178.716 176.600 0.088 0.000 1.049 154 K CA 0.999 57.304 56.287 0.029 0.000 0.933 154 K CB -0.665 31.921 32.500 0.144 0.000 0.714 154 K HN 0.224 nan 8.250 nan 0.000 0.438 155 Y N 2.162 122.481 120.300 0.031 0.000 2.165 155 Y HA -0.250 4.302 4.550 0.003 0.000 0.286 155 Y C 2.259 178.126 175.900 -0.056 0.000 1.155 155 Y CA 1.817 59.932 58.100 0.026 0.000 1.164 155 Y CB -0.132 38.412 38.460 0.141 0.000 0.978 155 Y HN -0.013 nan 8.280 nan 0.000 0.513 156 S N 0.178 115.942 115.700 0.105 0.000 2.423 156 S HA -0.179 4.293 4.470 0.003 0.000 0.231 156 S C 1.897 176.440 174.600 -0.094 0.000 1.014 156 S CA 1.474 59.670 58.200 -0.006 0.000 0.965 156 S CB -0.297 62.918 63.200 0.025 0.000 0.785 156 S HN 0.508 nan 8.310 nan 0.000 0.495 157 M N 0.739 120.296 119.600 -0.071 0.000 2.099 157 M HA -0.040 4.442 4.480 0.003 0.000 0.262 157 M C 1.945 178.175 176.300 -0.117 0.000 1.067 157 M CA 1.367 56.635 55.300 -0.054 0.000 1.124 157 M CB -0.589 31.994 32.600 -0.028 0.000 1.353 157 M HN 0.259 nan 8.290 nan 0.000 0.410 158 L N -0.525 120.579 121.223 -0.199 0.000 2.017 158 L HA -0.194 4.147 4.340 0.003 0.000 0.208 158 L C 2.417 178.958 176.870 -0.549 0.000 1.073 158 L CA 0.960 55.636 54.840 -0.274 0.000 0.745 158 L CB -0.751 41.145 42.059 -0.272 0.000 0.894 158 L HN 0.132 nan 8.230 nan 0.000 0.432 159 V N 0.179 119.583 119.914 -0.851 0.000 2.594 159 V HA -0.198 3.924 4.120 0.003 0.000 0.253 159 V C 2.454 178.343 176.094 -0.341 0.000 1.069 159 V CA 1.844 63.557 62.300 -0.979 0.000 1.082 159 V CB -1.086 30.303 31.823 -0.722 0.000 0.680 159 V HN 0.594 nan 8.190 nan 0.000 0.469 160 G N -0.917 107.778 108.800 -0.175 0.000 2.572 160 G HA2 0.285 4.246 3.960 0.003 0.000 0.216 160 G HA3 0.285 4.246 3.960 0.003 0.000 0.216 160 G C 1.241 176.173 174.900 0.053 0.000 1.133 160 G CA 0.807 45.915 45.100 0.013 0.000 0.791 160 G HN 0.969 nan 8.290 nan 0.000 0.538 161 G N -2.101 106.699 108.800 -0.001 0.000 2.184 161 G HA2 -0.231 3.731 3.960 0.003 0.000 0.206 161 G HA3 -0.231 3.731 3.960 0.003 0.000 0.206 161 G C 0.203 175.117 174.900 0.023 0.000 0.995 161 G CA -0.006 45.113 45.100 0.031 0.000 0.651 161 G HN 0.527 nan 8.290 nan 0.000 0.511 162 C N 0.917 120.228 119.300 0.018 0.000 2.365 162 C HA 0.659 5.120 4.460 0.003 0.000 0.349 162 C C 0.756 175.770 174.990 0.041 0.000 1.191 162 C CA -0.887 58.156 59.018 0.040 0.000 2.114 162 C CB 1.445 29.220 27.740 0.057 0.000 2.367 162 C HN 0.532 nan 8.230 nan 0.000 0.530 163 D N 0.688 121.124 120.400 0.061 0.000 2.368 163 D HA 0.051 4.693 4.640 0.003 0.000 0.240 163 D C 1.026 177.371 176.300 0.075 0.000 1.169 163 D CA 0.467 54.504 54.000 0.062 0.000 0.906 163 D CB 1.167 42.005 40.800 0.063 0.000 1.187 163 D HN 0.771 nan 8.370 nan 0.000 0.435 164 T N -0.636 113.964 114.554 0.075 0.000 3.037 164 T HA 0.077 4.428 4.350 0.003 0.000 0.251 164 T C 0.880 175.672 174.700 0.154 0.000 1.079 164 T CA 0.370 62.520 62.100 0.083 0.000 1.067 164 T CB 0.004 68.928 68.868 0.093 0.000 0.948 164 T HN 0.759 nan 8.240 nan 0.000 0.496 165 H N 1.515 120.608 119.070 0.038 0.000 1.455 165 H HA -0.218 4.340 4.556 0.003 0.000 0.091 165 H C 0.219 175.574 175.328 0.045 0.000 1.628 165 H CA 0.505 56.575 56.048 0.037 0.000 1.900 165 H CB -0.078 29.703 29.762 0.031 0.000 2.255 165 H HN 0.663 nan 8.280 nan 0.000 0.961 166 R N 1.525 122.213 120.500 0.312 0.000 2.537 166 R HA -0.081 4.261 4.340 0.003 0.000 0.281 166 R C 0.370 176.778 176.300 0.180 0.000 0.988 166 R CA 0.705 56.933 56.100 0.214 0.000 1.077 166 R CB 0.007 30.443 30.300 0.227 0.000 0.932 166 R HN 0.610 nan 8.270 nan 0.000 0.409 167 Y N 2.986 123.317 120.300 0.053 0.000 2.163 167 Y HA -0.215 4.337 4.550 0.003 0.000 0.288 167 Y C 0.233 176.151 175.900 0.030 0.000 1.136 167 Y CA 2.385 60.506 58.100 0.035 0.000 1.147 167 Y CB 0.342 38.819 38.460 0.028 0.000 0.987 167 Y HN 0.954 nan 8.280 nan 0.000 0.509 168 D N -3.116 117.372 120.400 0.147 0.000 3.009 168 D HA 0.159 4.801 4.640 0.003 0.000 0.318 168 D C 0.090 176.431 176.300 0.068 0.000 1.273 168 D CA -0.508 53.538 54.000 0.077 0.000 1.001 168 D CB -0.059 40.823 40.800 0.137 0.000 1.411 168 D HN -0.020 nan 8.370 nan 0.000 0.577 169 L N -0.210 121.045 121.223 0.053 0.000 2.492 169 L HA 0.118 4.460 4.340 0.003 0.000 0.223 169 L C 1.046 177.939 176.870 0.037 0.000 1.132 169 L CA 0.615 55.479 54.840 0.041 0.000 0.850 169 L CB -0.239 41.842 42.059 0.037 0.000 0.966 169 L HN 0.303 nan 8.230 nan 0.000 0.454 170 S N -1.831 113.898 115.700 0.048 0.000 2.556 170 S HA 0.103 4.574 4.470 0.003 0.000 0.216 170 S C 1.772 176.389 174.600 0.027 0.000 0.970 170 S CA -0.130 58.089 58.200 0.032 0.000 0.912 170 S CB 0.696 63.916 63.200 0.034 0.000 0.790 170 S HN 0.204 nan 8.310 nan 0.000 0.504 171 S N 1.338 117.065 115.700 0.046 0.000 2.370 171 S HA 0.355 4.826 4.470 0.003 0.000 0.214 171 S C 0.470 175.082 174.600 0.020 0.000 1.033 171 S CA 0.275 58.503 58.200 0.047 0.000 0.941 171 S CB 0.061 63.322 63.200 0.102 0.000 0.886 171 S HN 0.527 nan 8.310 nan 0.000 0.521 172 M N 1.742 121.358 119.600 0.027 0.000 2.386 172 M HA 0.442 4.923 4.480 0.003 0.000 0.293 172 M C -1.884 174.418 176.300 0.003 0.000 1.120 172 M CA -0.478 54.827 55.300 0.008 0.000 0.909 172 M CB 1.726 34.335 32.600 0.014 0.000 1.661 172 M HN -0.072 nan 8.290 nan 0.000 0.452 173 V N 5.054 124.956 119.914 -0.021 0.000 2.555 173 V HA 0.219 4.341 4.120 0.003 0.000 0.286 173 V C -0.191 175.867 176.094 -0.061 0.000 1.044 173 V CA -0.039 62.234 62.300 -0.046 0.000 1.026 173 V CB 1.146 32.933 31.823 -0.061 0.000 0.981 173 V HN 0.923 nan 8.190 nan 0.000 0.480 174 M N 6.462 126.006 119.600 -0.094 0.000 2.018 174 M HA 0.489 4.970 4.480 0.003 0.000 0.311 174 M C -1.016 175.125 176.300 -0.265 0.000 0.928 174 M CA 0.049 55.285 55.300 -0.108 0.000 0.911 174 M CB 0.734 33.312 32.600 -0.037 0.000 1.447 174 M HN 0.489 nan 8.290 nan 0.000 0.407 175 L N 4.178 125.236 121.223 -0.274 0.000 2.357 175 L HA 0.602 4.943 4.340 0.003 0.000 0.273 175 L C -0.172 176.598 176.870 -0.168 0.000 1.080 175 L CA -0.674 53.921 54.840 -0.408 0.000 0.803 175 L CB 1.327 43.233 42.059 -0.255 0.000 1.174 175 L HN 0.596 nan 8.230 nan 0.000 0.443 176 K N -0.200 120.235 120.400 0.058 0.000 2.250 176 K HA 0.225 4.546 4.320 0.003 0.000 0.261 176 K C 0.281 176.812 176.600 -0.115 0.000 1.047 176 K CA -0.559 55.751 56.287 0.038 0.000 0.884 176 K CB 0.490 33.041 32.500 0.084 0.000 1.476 176 K HN 0.519 nan 8.250 nan 0.000 0.445 177 D N -0.248 119.900 120.400 -0.420 0.000 2.104 177 D HA -0.209 4.432 4.640 0.003 0.000 0.194 177 D C 0.808 176.497 176.300 -1.019 0.000 0.994 177 D CA 1.553 54.900 54.000 -1.088 0.000 0.830 177 D CB -0.285 39.514 40.800 -1.668 0.000 0.959 177 D HN 0.343 nan 8.370 nan 0.000 0.452 178 N N 0.562 118.988 118.700 -0.456 0.000 2.061 178 N HA -0.195 4.547 4.740 0.003 0.000 0.193 178 N C 1.748 177.186 175.510 -0.119 0.000 1.030 178 N CA 1.655 54.673 53.050 -0.054 0.000 0.856 178 N CB -0.565 37.815 38.487 -0.179 0.000 1.023 178 N HN 0.504 nan 8.380 nan 0.000 0.424 179 H N 0.781 119.813 119.070 -0.065 0.000 2.326 179 H HA 0.122 4.680 4.556 0.003 0.000 0.301 179 H C 2.244 177.544 175.328 -0.046 0.000 1.081 179 H CA 0.881 56.907 56.048 -0.036 0.000 1.334 179 H CB -0.258 29.472 29.762 -0.054 0.000 1.385 179 H HN 0.163 nan 8.280 nan 0.000 0.504 180 I N -0.318 120.238 120.570 -0.022 0.000 2.286 180 I HA -0.271 3.901 4.170 0.003 0.000 0.248 180 I C 1.678 177.807 176.117 0.019 0.000 1.115 180 I CA 0.779 62.035 61.300 -0.075 0.000 1.392 180 I CB -0.219 37.648 38.000 -0.221 0.000 1.065 180 I HN 0.373 nan 8.210 nan 0.000 0.418 181 W N 1.078 122.388 121.300 0.018 0.000 2.388 181 W HA -0.031 4.631 4.660 0.003 0.000 0.294 181 W C 2.807 179.326 176.519 0.000 0.000 1.212 181 W CA 1.069 58.416 57.345 0.002 0.000 1.271 181 W CB -0.987 28.465 29.460 -0.012 0.000 1.126 181 W HN 0.139 nan 8.180 nan 0.000 0.535 182 A N 0.498 123.454 122.820 0.226 0.000 1.902 182 A HA -0.188 4.134 4.320 0.003 0.000 0.217 182 A C 1.956 179.599 177.584 0.098 0.000 1.181 182 A CA 2.777 54.893 52.037 0.131 0.000 0.623 182 A CB -1.191 17.862 19.000 0.089 0.000 0.818 182 A HN 0.263 nan 8.150 nan 0.000 0.443 183 T N -4.914 109.695 114.554 0.092 0.000 3.081 183 T HA 0.415 4.767 4.350 0.003 0.000 0.250 183 T C 1.449 176.188 174.700 0.065 0.000 1.100 183 T CA 1.071 63.211 62.100 0.067 0.000 1.038 183 T CB 0.338 69.239 68.868 0.054 0.000 0.962 183 T HN 1.680 nan 8.240 nan 0.000 0.516 184 G N 1.067 109.921 108.800 0.090 0.000 2.241 184 G HA2 -0.177 3.785 3.960 0.003 0.000 0.244 184 G HA3 -0.177 3.785 3.960 0.003 0.000 0.244 184 G C 0.269 175.214 174.900 0.076 0.000 0.998 184 G CA 0.330 45.482 45.100 0.087 0.000 0.621 184 G HN 1.735 nan 8.290 nan 0.000 0.519 185 S N -1.549 114.181 115.700 0.051 0.000 2.595 185 S HA 0.648 5.120 4.470 0.003 0.000 0.270 185 S C 0.817 175.416 174.600 -0.002 0.000 1.145 185 S CA -0.147 58.068 58.200 0.025 0.000 0.825 185 S CB 0.687 63.900 63.200 0.022 0.000 1.107 185 S HN 0.446 nan 8.310 nan 0.000 0.461 186 I N 1.176 121.732 120.570 -0.024 0.000 2.163 186 I HA -0.191 3.980 4.170 0.003 0.000 0.243 186 I C 2.634 178.734 176.117 -0.028 0.000 1.085 186 I CA 1.894 63.168 61.300 -0.043 0.000 1.347 186 I CB -0.831 37.135 38.000 -0.058 0.000 1.044 186 I HN 0.826 nan 8.210 nan 0.000 0.408 187 T N 0.834 115.377 114.554 -0.019 0.000 2.699 187 T HA -0.174 4.178 4.350 0.003 0.000 0.268 187 T C 1.714 176.412 174.700 -0.002 0.000 1.036 187 T CA 1.528 63.622 62.100 -0.011 0.000 1.147 187 T CB -0.331 68.534 68.868 -0.005 0.000 0.862 187 T HN 0.327 nan 8.240 nan 0.000 0.446 188 N N 1.101 119.804 118.700 0.005 0.000 2.171 188 N HA 0.041 4.783 4.740 0.003 0.000 0.184 188 N C 2.217 177.735 175.510 0.013 0.000 1.021 188 N CA 1.195 54.253 53.050 0.013 0.000 0.854 188 N CB -0.458 38.043 38.487 0.023 0.000 0.994 188 N HN 0.417 nan 8.380 nan 0.000 0.426 189 A N 0.971 123.796 122.820 0.009 0.000 1.902 189 A HA -0.084 4.238 4.320 0.003 0.000 0.217 189 A C 2.528 180.106 177.584 -0.010 0.000 1.181 189 A CA 1.296 53.339 52.037 0.009 0.000 0.623 189 A CB -0.756 18.246 19.000 0.003 0.000 0.818 189 A HN 0.100 nan 8.150 nan 0.000 0.443 190 V N -0.196 119.706 119.914 -0.019 0.000 2.358 190 V HA -0.230 3.891 4.120 0.003 0.000 0.246 190 V C 2.524 178.614 176.094 -0.006 0.000 1.047 190 V CA 2.377 64.664 62.300 -0.022 0.000 1.035 190 V CB -0.642 31.167 31.823 -0.024 0.000 0.658 190 V HN 0.443 nan 8.190 nan 0.000 0.452 191 K N 0.720 121.121 120.400 0.002 0.000 2.032 191 K HA -0.128 4.193 4.320 0.003 0.000 0.209 191 K C 2.002 178.609 176.600 0.012 0.000 1.048 191 K CA 1.527 57.819 56.287 0.010 0.000 0.927 191 K CB -0.508 32.000 32.500 0.012 0.000 0.712 191 K HN 0.414 nan 8.250 nan 0.000 0.441 192 N N 0.068 118.776 118.700 0.012 0.000 2.142 192 N HA -0.112 4.630 4.740 0.003 0.000 0.186 192 N C 1.675 177.191 175.510 0.009 0.000 1.023 192 N CA 1.338 54.397 53.050 0.016 0.000 0.852 192 N CB -0.236 38.265 38.487 0.024 0.000 0.998 192 N HN 0.207 nan 8.380 nan 0.000 0.424 193 A N 1.511 124.330 122.820 -0.002 0.000 1.877 193 A HA -0.158 4.164 4.320 0.003 0.000 0.216 193 A C 2.310 179.889 177.584 -0.009 0.000 1.186 193 A CA 1.561 53.588 52.037 -0.016 0.000 0.620 193 A CB -0.466 18.510 19.000 -0.041 0.000 0.822 193 A HN 0.159 nan 8.150 nan 0.000 0.443 194 R N 0.221 120.721 120.500 -0.000 0.000 2.081 194 R HA -0.020 4.321 4.340 0.003 0.000 0.235 194 R C 2.116 178.426 176.300 0.018 0.000 1.131 194 R CA 1.889 57.996 56.100 0.011 0.000 0.960 194 R CB -0.962 29.351 30.300 0.021 0.000 0.856 194 R HN 0.391 nan 8.270 nan 0.000 0.436 195 A N -0.161 122.670 122.820 0.018 0.000 2.024 195 A HA -0.135 4.186 4.320 0.003 0.000 0.220 195 A C 2.092 179.688 177.584 0.019 0.000 1.164 195 A CA 2.025 54.075 52.037 0.023 0.000 0.643 195 A CB -0.588 18.424 19.000 0.021 0.000 0.806 195 A HN 0.327 nan 8.150 nan 0.000 0.451 196 V N -3.341 116.579 119.914 0.010 0.000 3.085 196 V HA -0.065 4.057 4.120 0.003 0.000 0.245 196 V C 2.364 178.452 176.094 -0.010 0.000 1.114 196 V CA 0.807 63.109 62.300 0.004 0.000 1.108 196 V CB -1.021 30.806 31.823 0.006 0.000 0.798 196 V HN 0.789 nan 8.190 nan 0.000 0.471 197 C N 0.861 120.149 119.300 -0.019 0.000 2.485 197 C HA 0.653 5.115 4.460 0.003 0.000 0.278 197 C C 1.778 176.725 174.990 -0.072 0.000 1.356 197 C CA 0.160 59.151 59.018 -0.044 0.000 1.747 197 C CB -1.092 26.622 27.740 -0.044 0.000 2.001 197 C HN 1.428 nan 8.230 nan 0.000 0.501 198 G N 1.102 109.883 108.800 -0.032 0.000 2.632 198 G HA2 -0.236 3.726 3.960 0.003 0.000 0.224 198 G HA3 -0.236 3.726 3.960 0.003 0.000 0.224 198 G C -0.001 174.886 174.900 -0.020 0.000 1.341 198 G CA 0.492 45.586 45.100 -0.009 0.000 0.880 198 G HN 1.203 nan 8.290 nan 0.000 0.566 199 F N -0.710 119.241 119.950 0.002 0.000 2.293 199 F HA 0.474 5.002 4.527 0.003 0.000 0.297 199 F C 2.589 178.389 175.800 0.000 0.000 1.089 199 F CA 1.681 59.682 58.000 0.001 0.000 1.377 199 F CB -0.899 38.101 39.000 0.000 0.000 1.051 199 F HN 0.894 nan 8.300 nan 0.000 0.511 200 A N 0.642 122.794 122.820 -1.113 0.000 2.121 200 A HA 0.140 4.461 4.320 0.003 0.000 0.218 200 A C 0.995 178.419 177.584 -0.267 0.000 1.154 200 A CA 1.107 52.741 52.037 -0.671 0.000 0.679 200 A CB -0.918 17.614 19.000 -0.780 0.000 0.795 200 A HN 0.349 nan 8.150 nan 0.000 0.458 201 V N 0.194 119.986 119.914 -0.205 0.000 2.540 201 V HA 0.422 4.544 4.120 0.003 0.000 0.302 201 V C -0.410 175.651 176.094 -0.054 0.000 1.035 201 V CA -1.171 61.067 62.300 -0.104 0.000 0.873 201 V CB 1.437 33.203 31.823 -0.094 0.000 0.992 201 V HN 0.379 nan 8.190 nan 0.000 0.428 202 K N 5.695 126.075 120.400 -0.033 0.000 2.319 202 K HA 0.470 4.792 4.320 0.003 0.000 0.265 202 K C -0.671 175.919 176.600 -0.017 0.000 1.000 202 K CA -0.036 56.243 56.287 -0.014 0.000 0.943 202 K CB 0.922 33.416 32.500 -0.011 0.000 0.950 202 K HN 0.660 nan 8.250 nan 0.000 0.485 203 I N 1.728 122.291 120.570 -0.011 0.000 2.436 203 I HA 0.181 4.353 4.170 0.003 0.000 0.289 203 I C -0.269 175.835 176.117 -0.023 0.000 1.010 203 I CA -0.544 60.741 61.300 -0.024 0.000 1.098 203 I CB 1.853 39.837 38.000 -0.026 0.000 1.266 203 I HN 0.635 nan 8.210 nan 0.000 0.434 204 E N 5.944 126.125 120.200 -0.032 0.000 2.212 204 E HA 0.673 5.024 4.350 0.003 0.000 0.268 204 E C -1.772 174.794 176.600 -0.057 0.000 0.902 204 E CA -0.653 55.731 56.400 -0.026 0.000 0.779 204 E CB 2.321 32.028 29.700 0.011 0.000 1.172 204 E HN 0.347 nan 8.360 nan 0.000 0.409 205 V N 3.661 123.538 119.914 -0.062 0.000 2.531 205 V HA 0.202 4.324 4.120 0.003 0.000 0.301 205 V C -0.440 175.607 176.094 -0.079 0.000 1.034 205 V CA -0.828 61.421 62.300 -0.084 0.000 0.865 205 V CB 1.557 33.323 31.823 -0.095 0.000 0.995 205 V HN 0.790 nan 8.190 nan 0.000 0.424 206 E N 3.602 123.754 120.200 -0.081 0.000 2.003 206 E HA 0.257 4.609 4.350 0.003 0.000 0.279 206 E C -0.844 175.701 176.600 -0.092 0.000 1.132 206 E CA -0.302 56.053 56.400 -0.075 0.000 0.888 206 E CB 0.385 30.044 29.700 -0.068 0.000 1.056 206 E HN 0.777 nan 8.360 nan 0.000 0.399 207 C N 4.642 123.891 119.300 -0.085 0.000 2.366 207 C HA 0.350 4.812 4.460 0.003 0.000 0.345 207 C C 1.136 176.086 174.990 -0.066 0.000 1.209 207 C CA -0.680 58.287 59.018 -0.085 0.000 2.050 207 C CB 0.511 28.195 27.740 -0.094 0.000 2.359 207 C HN 0.824 nan 8.230 nan 0.000 0.527 208 L N 2.475 123.664 121.223 -0.057 0.000 2.910 208 L HA 0.245 4.587 4.340 0.003 0.000 0.252 208 L C 0.578 177.432 176.870 -0.027 0.000 1.195 208 L CA 0.408 55.227 54.840 -0.036 0.000 1.003 208 L CB -0.492 41.553 42.059 -0.024 0.000 1.328 208 L HN 0.912 nan 8.230 nan 0.000 0.540 209 S N -3.123 112.556 115.700 -0.035 0.000 2.578 209 S HA 0.115 4.587 4.470 0.003 0.000 0.272 209 S C 0.257 174.833 174.600 -0.040 0.000 1.145 209 S CA -0.754 57.429 58.200 -0.028 0.000 0.835 209 S CB 1.612 64.801 63.200 -0.019 0.000 1.104 209 S HN 0.159 nan 8.310 nan 0.000 0.458 210 E N 0.152 120.333 120.200 -0.032 0.000 2.265 210 E HA -0.178 4.174 4.350 0.003 0.000 0.196 210 E C 0.393 176.964 176.600 -0.047 0.000 0.996 210 E CA 1.519 57.896 56.400 -0.039 0.000 0.832 210 E CB -0.090 29.597 29.700 -0.022 0.000 0.756 210 E HN 0.630 nan 8.360 nan 0.000 0.491 211 D N 0.047 120.424 120.400 -0.038 0.000 2.213 211 D HA -0.092 4.550 4.640 0.003 0.000 0.205 211 D C 1.659 177.929 176.300 -0.050 0.000 0.961 211 D CA 0.588 54.566 54.000 -0.037 0.000 0.853 211 D CB -0.039 40.748 40.800 -0.022 0.000 0.967 211 D HN 0.133 nan 8.370 nan 0.000 0.496 212 E N 0.983 121.151 120.200 -0.054 0.000 2.017 212 E HA -0.105 4.247 4.350 0.003 0.000 0.193 212 E C 2.005 178.548 176.600 -0.095 0.000 0.997 212 E CA 1.378 57.738 56.400 -0.067 0.000 0.804 212 E CB -0.284 29.376 29.700 -0.068 0.000 0.757 212 E HN 0.148 nan 8.360 nan 0.000 0.448 213 A N 0.101 122.853 122.820 -0.113 0.000 1.869 213 A HA -0.308 4.013 4.320 0.003 0.000 0.218 213 A C 2.495 179.962 177.584 -0.195 0.000 1.203 213 A CA 3.415 55.349 52.037 -0.172 0.000 0.638 213 A CB -1.779 17.110 19.000 -0.185 0.000 0.831 213 A HN 0.524 nan 8.150 nan 0.000 0.450 214 T N -1.808 112.656 114.554 -0.149 0.000 2.653 214 T HA -0.281 4.071 4.350 0.003 0.000 0.268 214 T C 1.768 176.404 174.700 -0.106 0.000 1.035 214 T CA 1.840 63.864 62.100 -0.128 0.000 1.154 214 T CB -0.539 68.284 68.868 -0.077 0.000 0.862 214 T HN 0.645 nan 8.240 nan 0.000 0.441 215 E N 1.486 121.635 120.200 -0.084 0.000 2.077 215 E HA -0.094 4.258 4.350 0.003 0.000 0.193 215 E C 2.555 179.110 176.600 -0.074 0.000 0.989 215 E CA 0.984 57.346 56.400 -0.064 0.000 0.800 215 E CB -0.456 29.214 29.700 -0.049 0.000 0.746 215 E HN 0.654 nan 8.360 nan 0.000 0.452 216 A N 1.523 124.283 122.820 -0.100 0.000 1.908 216 A HA -0.189 4.133 4.320 0.003 0.000 0.218 216 A C 2.079 179.592 177.584 -0.117 0.000 1.181 216 A CA 1.431 53.404 52.037 -0.107 0.000 0.627 216 A CB -0.556 18.367 19.000 -0.128 0.000 0.818 216 A HN 0.323 nan 8.150 nan 0.000 0.445 217 I N 0.920 121.383 120.570 -0.179 0.000 2.264 217 I HA -0.249 3.923 4.170 0.003 0.000 0.248 217 I C 2.378 178.460 176.117 -0.059 0.000 1.111 217 I CA 1.935 63.125 61.300 -0.184 0.000 1.382 217 I CB -1.679 36.145 38.000 -0.293 0.000 1.060 217 I HN 0.661 nan 8.210 nan 0.000 0.418 218 E N 1.479 121.646 120.200 -0.054 0.000 2.250 218 E HA 0.059 4.411 4.350 0.003 0.000 0.192 218 E C 2.207 178.805 176.600 -0.005 0.000 0.986 218 E CA 0.860 57.251 56.400 -0.016 0.000 0.849 218 E CB -0.275 29.414 29.700 -0.018 0.000 0.797 218 E HN 0.327 nan 8.360 nan 0.000 0.482 219 A N 1.753 124.563 122.820 -0.018 0.000 2.032 219 A HA 0.005 4.326 4.320 0.003 0.000 0.221 219 A C 2.039 179.627 177.584 0.006 0.000 1.165 219 A CA 1.677 53.709 52.037 -0.008 0.000 0.645 219 A CB -0.787 18.201 19.000 -0.020 0.000 0.807 219 A HN 0.556 nan 8.150 nan 0.000 0.453 220 G N -2.928 105.878 108.800 0.011 0.000 2.138 220 G HA2 0.224 4.186 3.960 0.003 0.000 0.193 220 G HA3 0.224 4.186 3.960 0.003 0.000 0.193 220 G C 0.298 175.217 174.900 0.032 0.000 0.998 220 G CA 0.207 45.329 45.100 0.037 0.000 0.668 220 G HN 1.582 nan 8.290 nan 0.000 0.516 221 A N 0.072 122.892 122.820 0.001 0.000 2.531 221 A HA 0.497 4.818 4.320 0.003 0.000 0.236 221 A C 1.227 178.832 177.584 0.035 0.000 1.062 221 A CA 0.962 52.995 52.037 -0.007 0.000 0.760 221 A CB 0.307 19.276 19.000 -0.051 0.000 0.995 221 A HN 0.247 nan 8.150 nan 0.000 0.501 222 D N 0.274 120.698 120.400 0.041 0.000 2.213 222 D HA 0.099 4.740 4.640 0.003 0.000 0.205 222 D C 0.141 176.503 176.300 0.103 0.000 0.961 222 D CA 1.270 55.317 54.000 0.079 0.000 0.853 222 D CB 0.298 41.126 40.800 0.048 0.000 0.967 222 D HN 0.262 nan 8.370 nan 0.000 0.496 223 V N 1.559 121.505 119.914 0.054 0.000 2.925 223 V HA 0.354 4.476 4.120 0.003 0.000 0.311 223 V C -0.650 175.443 176.094 -0.000 0.000 1.104 223 V CA -0.816 61.517 62.300 0.056 0.000 0.954 223 V CB 3.238 35.078 31.823 0.028 0.000 1.022 223 V HN -0.087 nan 8.190 nan 0.000 0.427 224 I N 3.555 124.121 120.570 -0.008 0.000 2.499 224 I HA 0.470 4.641 4.170 0.003 0.000 0.288 224 I C -0.466 175.626 176.117 -0.042 0.000 1.048 224 I CA -0.411 60.846 61.300 -0.071 0.000 1.062 224 I CB 1.870 39.764 38.000 -0.176 0.000 1.238 224 I HN 0.628 nan 8.210 nan 0.000 0.426 225 M N 6.630 126.202 119.600 -0.047 0.000 2.066 225 M HA 0.396 4.878 4.480 0.003 0.000 0.340 225 M C -1.419 174.847 176.300 -0.056 0.000 1.053 225 M CA -0.848 54.426 55.300 -0.043 0.000 0.983 225 M CB 0.869 33.453 32.600 -0.026 0.000 1.520 225 M HN 0.248 nan 8.290 nan 0.000 0.428 226 L N 5.720 126.907 121.223 -0.059 0.000 2.278 226 L HA 0.358 4.700 4.340 0.003 0.000 0.287 226 L C -0.541 176.301 176.870 -0.047 0.000 1.072 226 L CA 0.067 54.875 54.840 -0.053 0.000 0.819 226 L CB 0.100 42.131 42.059 -0.047 0.000 1.176 226 L HN 0.613 nan 8.230 nan 0.000 0.435 227 D N 4.197 124.573 120.400 -0.039 0.000 2.575 227 D HA 0.502 5.144 4.640 0.003 0.000 0.250 227 D C -0.178 176.110 176.300 -0.019 0.000 1.279 227 D CA -0.523 53.460 54.000 -0.029 0.000 0.925 227 D CB 1.674 42.456 40.800 -0.029 0.000 1.261 227 D HN 0.494 nan 8.370 nan 0.000 0.567 251 F N 0.290 120.326 119.950 0.144 0.000 2.779 251 F HA 0.705 5.234 4.527 0.003 0.000 0.316 251 F C -2.068 173.754 175.800 0.037 0.000 1.164 251 F CA -1.158 56.880 58.000 0.065 0.000 0.924 251 F CB 1.318 40.346 39.000 0.047 0.000 1.348 251 F HN -0.071 nan 8.300 nan 0.000 0.467 252 L N 1.843 123.290 121.223 0.374 0.000 2.333 252 L HA 0.725 5.066 4.340 0.003 0.000 0.263 252 L C -1.084 175.961 176.870 0.291 0.000 1.014 252 L CA -1.045 53.930 54.840 0.225 0.000 0.820 252 L CB 2.244 44.361 42.059 0.096 0.000 1.352 252 L HN 0.617 nan 8.230 nan 0.000 0.421 253 L N 1.076 122.410 121.223 0.185 0.000 2.342 253 L HA 0.623 4.965 4.340 0.003 0.000 0.271 253 L C -0.575 176.300 176.870 0.008 0.000 1.008 253 L CA -0.444 54.461 54.840 0.109 0.000 0.818 253 L CB 2.238 44.370 42.059 0.122 0.000 1.296 253 L HN 0.618 nan 8.230 nan 0.000 0.427 254 E N 1.181 121.357 120.200 -0.041 0.000 2.340 254 E HA 0.472 4.823 4.350 0.003 0.000 0.273 254 E C -1.967 174.532 176.600 -0.169 0.000 0.891 254 E CA -0.592 55.746 56.400 -0.102 0.000 0.757 254 E CB 2.904 32.604 29.700 -0.000 0.000 1.231 254 E HN 0.665 nan 8.360 nan 0.000 0.439 255 C N 2.929 122.048 119.300 -0.301 0.000 2.482 255 C HA 0.864 5.326 4.460 0.003 0.000 0.317 255 C C -1.271 173.638 174.990 -0.136 0.000 1.197 255 C CA -0.071 58.795 59.018 -0.253 0.000 1.432 255 C CB 0.272 27.765 27.740 -0.412 0.000 2.062 255 C HN 0.676 nan 8.230 nan 0.000 0.471 256 S N 3.292 118.965 115.700 -0.045 0.000 2.533 256 S HA 0.888 5.360 4.470 0.003 0.000 0.271 256 S C -0.082 174.521 174.600 0.005 0.000 1.143 256 S CA 0.199 58.400 58.200 0.002 0.000 0.891 256 S CB 1.312 64.507 63.200 -0.008 0.000 1.105 256 S HN 2.313 nan 8.310 nan 0.000 0.468 257 G N 0.583 109.393 108.800 0.017 0.000 3.724 257 G HA2 0.417 4.379 3.960 0.003 0.000 0.212 257 G HA3 0.417 4.379 3.960 0.003 0.000 0.212 257 G C 0.245 175.151 174.900 0.009 0.000 0.928 257 G CA 0.273 45.378 45.100 0.008 0.000 0.879 257 G HN 1.529 nan 8.290 nan 0.000 0.424 258 G N -0.123 108.691 108.800 0.023 0.000 2.672 258 G HA2 0.628 4.590 3.960 0.003 0.000 0.292 258 G HA3 0.628 4.590 3.960 0.003 0.000 0.292 258 G C 0.922 175.830 174.900 0.014 0.000 1.375 258 G CA -0.045 45.063 45.100 0.013 0.000 0.890 258 G HN 0.834 nan 8.290 nan 0.000 0.476 259 L N -0.803 120.418 121.223 -0.003 0.000 1.993 259 L HA 0.264 4.606 4.340 0.003 0.000 0.206 259 L C 0.350 177.212 176.870 -0.013 0.000 1.074 259 L CA 1.540 56.374 54.840 -0.009 0.000 0.746 259 L CB -0.036 42.013 42.059 -0.017 0.000 0.896 259 L HN 0.476 nan 8.230 nan 0.000 0.435 260 N N 1.083 119.772 118.700 -0.019 0.000 2.711 260 N HA 0.303 5.045 4.740 0.003 0.000 0.263 260 N C -1.126 174.366 175.510 -0.031 0.000 1.667 260 N CA -0.279 52.757 53.050 -0.024 0.000 0.785 260 N CB 0.609 39.088 38.487 -0.014 0.000 1.231 260 N HN 0.422 nan 8.380 nan 0.000 0.503 269 C N 1.827 120.963 119.300 -0.274 0.000 2.652 269 C HA 0.480 4.941 4.460 0.003 0.000 0.412 269 C C 0.274 175.169 174.990 -0.159 0.000 1.294 269 C CA 0.336 59.056 59.018 -0.495 0.000 2.127 269 C CB 0.006 27.359 27.740 -0.646 0.000 2.691 269 C HN 0.517 nan 8.230 nan 0.000 0.615 270 D N 0.297 120.683 120.400 -0.024 0.000 2.622 270 D HA 0.162 4.804 4.640 0.003 0.000 0.255 270 D C -1.412 175.035 176.300 0.244 0.000 1.246 270 D CA -0.529 53.533 54.000 0.102 0.000 0.795 270 D CB 0.550 41.417 40.800 0.112 0.000 1.369 270 D HN 0.350 nan 8.370 nan 0.000 0.425 271 D N 0.998 121.532 120.400 0.224 0.000 2.598 271 D HA 0.194 4.836 4.640 0.003 0.000 0.231 271 D C -0.277 176.180 176.300 0.260 0.000 1.127 271 D CA 0.316 54.479 54.000 0.272 0.000 1.126 271 D CB -0.264 40.626 40.800 0.149 0.000 1.124 271 D HN 0.239 nan 8.370 nan 0.000 0.485 272 I N 0.281 121.105 120.570 0.423 0.000 3.457 272 I HA 0.160 4.332 4.170 0.003 0.000 0.307 272 I C 1.016 177.382 176.117 0.416 0.000 1.138 272 I CA -0.877 60.604 61.300 0.301 0.000 0.974 272 I CB 1.985 40.088 38.000 0.171 0.000 1.324 272 I HN -0.099 nan 8.210 nan 0.000 0.485 273 D N 0.908 121.443 120.400 0.226 0.000 2.566 273 D HA 0.312 4.953 4.640 0.003 0.000 0.253 273 D C -0.128 176.294 176.300 0.203 0.000 0.992 273 D CA 1.177 55.272 54.000 0.158 0.000 0.940 273 D CB 0.917 41.763 40.800 0.077 0.000 1.095 273 D HN 0.185 nan 8.370 nan 0.000 0.480 274 I N 0.402 121.030 120.570 0.097 0.000 2.533 274 I HA 0.254 4.426 4.170 0.003 0.000 0.290 274 I C -1.457 174.599 176.117 -0.103 0.000 1.056 274 I CA -0.789 60.566 61.300 0.092 0.000 1.057 274 I CB 2.119 40.155 38.000 0.059 0.000 1.240 274 I HN -0.179 nan 8.210 nan 0.000 0.423 275 Y N 3.601 123.977 120.300 0.128 0.000 2.326 275 Y HA 0.448 4.999 4.550 0.003 0.000 0.329 275 Y C 0.086 176.038 175.900 0.087 0.000 0.973 275 Y CA -0.525 57.615 58.100 0.067 0.000 1.162 275 Y CB 2.136 40.592 38.460 -0.006 0.000 1.147 275 Y HN 0.429 nan 8.280 nan 0.000 0.456 276 S N 1.724 117.523 115.700 0.165 0.000 2.565 276 S HA 0.734 5.206 4.470 0.003 0.000 0.290 276 S C -0.353 174.304 174.600 0.095 0.000 1.150 276 S CA -0.678 57.603 58.200 0.136 0.000 1.058 276 S CB 1.781 65.026 63.200 0.075 0.000 1.032 276 S HN 0.586 nan 8.310 nan 0.000 0.510 277 T N 0.099 114.702 114.554 0.083 0.000 3.291 277 T HA 0.283 4.635 4.350 0.003 0.000 0.344 277 T C 0.558 175.261 174.700 0.005 0.000 1.293 277 T CA -0.446 61.676 62.100 0.038 0.000 1.108 277 T CB 0.799 69.690 68.868 0.038 0.000 1.231 277 T HN 0.511 nan 8.240 nan 0.000 0.474 278 S N 2.182 117.830 115.700 -0.087 0.000 2.603 278 S HA 0.012 4.484 4.470 0.003 0.000 0.220 278 S C 2.124 176.484 174.600 -0.400 0.000 0.967 278 S CA 0.811 58.813 58.200 -0.330 0.000 0.920 278 S CB -0.343 62.705 63.200 -0.254 0.000 0.773 278 S HN 0.907 nan 8.310 nan 0.000 0.529 279 S N 3.080 118.676 115.700 -0.174 0.000 2.423 279 S HA -0.082 4.390 4.470 0.003 0.000 0.231 279 S C 1.863 176.408 174.600 -0.092 0.000 1.014 279 S CA 0.782 58.910 58.200 -0.120 0.000 0.965 279 S CB -1.119 62.048 63.200 -0.054 0.000 0.785 279 S HN 0.854 nan 8.310 nan 0.000 0.495 280 I N 0.064 120.603 120.570 -0.053 0.000 3.001 280 I HA -0.028 4.144 4.170 0.003 0.000 0.268 280 I C 2.177 178.344 176.117 0.083 0.000 1.267 280 I CA 1.417 62.742 61.300 0.042 0.000 1.472 280 I CB -0.553 37.514 38.000 0.111 0.000 1.089 280 I HN 0.549 nan 8.210 nan 0.000 0.468 281 H N -0.387 118.684 119.070 0.001 0.000 1.855 281 H HA 0.198 4.755 4.556 0.003 0.000 0.178 281 H C 0.464 175.783 175.328 -0.016 0.000 0.923 281 H CA -0.436 55.607 56.048 -0.009 0.000 0.993 281 H CB -0.380 29.374 29.762 -0.012 0.000 1.078 281 H HN 0.350 nan 8.280 nan 0.000 0.349 282 Q N 2.108 121.655 119.800 -0.422 0.000 2.289 282 Q HA 0.265 4.606 4.340 0.003 0.000 0.273 282 Q C 0.430 176.361 176.000 -0.115 0.000 1.029 282 Q CA 0.906 56.596 55.803 -0.190 0.000 0.896 282 Q CB 0.300 28.896 28.738 -0.237 0.000 1.182 282 Q HN 0.800 nan 8.270 nan 0.000 0.385 283 G N 3.123 111.889 108.800 -0.056 0.000 2.305 283 G HA2 -0.298 3.663 3.960 0.003 0.000 0.287 283 G HA3 -0.298 3.663 3.960 0.003 0.000 0.287 283 G C 0.081 174.959 174.900 -0.037 0.000 1.036 283 G CA 0.643 45.718 45.100 -0.043 0.000 0.887 283 G HN 0.777 nan 8.290 nan 0.000 0.505 284 T N -1.633 112.904 114.554 -0.028 0.000 2.922 284 T HA 0.673 5.024 4.350 0.003 0.000 0.285 284 T C -1.374 173.323 174.700 -0.005 0.000 1.005 284 T CA -1.346 60.745 62.100 -0.015 0.000 1.061 284 T CB 2.054 70.921 68.868 -0.001 0.000 1.007 284 T HN 0.094 nan 8.240 nan 0.000 0.502 285 P HA 0.403 nan 4.420 nan 0.000 0.271 285 P C -0.821 176.485 177.300 0.010 0.000 1.244 285 P CA -0.688 62.413 63.100 0.003 0.000 0.793 285 P CB 0.379 32.082 31.700 0.004 0.000 0.984 286 V N 1.492 121.413 119.914 0.012 0.000 2.850 286 V HA 0.317 4.438 4.120 0.003 0.000 0.315 286 V C -0.065 176.051 176.094 0.036 0.000 1.064 286 V CA -0.768 61.549 62.300 0.029 0.000 0.979 286 V CB 1.656 33.496 31.823 0.029 0.000 1.039 286 V HN 0.320 nan 8.190 nan 0.000 0.452 287 I N 2.426 123.044 120.570 0.079 0.000 2.307 287 I HA 0.298 4.469 4.170 0.003 0.000 0.289 287 I C -0.198 175.975 176.117 0.093 0.000 1.021 287 I CA -0.540 60.790 61.300 0.049 0.000 1.224 287 I CB 0.830 38.883 38.000 0.088 0.000 1.376 287 I HN 0.606 nan 8.210 nan 0.000 0.470 288 D N 6.599 126.976 120.400 -0.039 0.000 2.425 288 D HA 0.313 4.955 4.640 0.003 0.000 0.247 288 D C -0.630 175.573 176.300 -0.162 0.000 1.147 288 D CA 0.945 54.935 54.000 -0.016 0.000 0.879 288 D CB 0.425 41.197 40.800 -0.047 0.000 1.179 288 D HN 0.127 nan 8.370 nan 0.000 0.456 289 F N 0.474 120.442 119.950 0.029 0.000 2.603 289 F HA 0.567 5.096 4.527 0.003 0.000 0.317 289 F C 0.397 176.243 175.800 0.077 0.000 1.066 289 F CA -0.764 57.274 58.000 0.064 0.000 0.941 289 F CB 1.880 40.928 39.000 0.080 0.000 1.291 289 F HN 0.270 nan 8.300 nan 0.000 0.472 290 S N 1.741 117.630 115.700 0.315 0.000 2.607 290 S HA 0.842 5.314 4.470 0.003 0.000 0.273 290 S C -1.920 172.859 174.600 0.299 0.000 1.148 290 S CA -0.802 57.535 58.200 0.230 0.000 0.833 290 S CB 2.018 65.290 63.200 0.119 0.000 1.130 290 S HN 0.869 nan 8.310 nan 0.000 0.470 291 L N 1.253 122.613 121.223 0.229 0.000 2.482 291 L HA 0.685 5.027 4.340 0.003 0.000 0.269 291 L C -1.748 175.224 176.870 0.169 0.000 0.967 291 L CA -0.443 54.528 54.840 0.217 0.000 0.851 291 L CB 1.542 43.699 42.059 0.163 0.000 1.242 291 L HN 0.729 nan 8.230 nan 0.000 0.404 292 K N 4.828 125.349 120.400 0.202 0.000 2.427 292 K HA 0.486 4.808 4.320 0.003 0.000 0.252 292 K C -0.892 175.761 176.600 0.088 0.000 0.931 292 K CA -0.872 55.486 56.287 0.119 0.000 0.793 292 K CB 2.606 35.150 32.500 0.073 0.000 1.211 292 K HN 0.391 nan 8.250 nan 0.000 0.426 293 L N 1.757 123.006 121.223 0.045 0.000 2.482 293 L HA 0.053 4.395 4.340 0.003 0.000 0.273 293 L C 1.766 178.636 176.870 0.000 0.000 1.228 293 L CA 0.703 55.555 54.840 0.020 0.000 0.827 293 L CB 0.306 42.378 42.059 0.022 0.000 1.099 293 L HN 0.927 nan 8.230 nan 0.000 0.494 294 A N 1.951 124.761 122.820 -0.017 0.000 1.841 294 A HA -0.100 4.222 4.320 0.003 0.000 0.216 294 A C 0.956 178.442 177.584 -0.164 0.000 1.199 294 A CA 1.513 53.505 52.037 -0.075 0.000 0.621 294 A CB -0.338 18.642 19.000 -0.034 0.000 0.835 294 A HN 0.710 nan 8.150 nan 0.000 0.445 295 H N 0.000 119.079 119.070 0.015 0.000 2.539 295 H HA 0.000 4.557 4.556 0.002 0.000 0.296 295 H CA 0.000 56.055 56.048 0.011 0.000 1.023 295 H CB 0.000 29.767 29.762 0.008 0.000 1.292 295 H HN 0.000 nan 8.280 nan 0.000 0.496