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 2vwm_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGXXXXXX XXGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGEQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.136 176.117 0.032 0.000 1.063 16 I CA 0.000 61.313 61.300 0.022 0.000 1.566 16 I CB 0.000 38.003 38.000 0.005 0.000 1.214 17 V N 5.726 125.664 119.914 0.039 0.000 2.432 17 V HA 0.727 4.851 4.120 0.007 0.000 0.271 17 V C 1.060 177.179 176.094 0.042 0.000 1.046 17 V CA 1.032 63.363 62.300 0.051 0.000 0.945 17 V CB 0.463 32.318 31.823 0.052 0.000 0.992 17 V HN 1.164 nan 8.190 nan 0.000 0.471 18 G N 4.120 112.944 108.800 0.040 0.000 2.553 18 G HA2 0.309 4.273 3.960 0.007 0.000 0.242 18 G HA3 0.309 4.273 3.960 0.007 0.000 0.242 18 G C 0.560 175.473 174.900 0.020 0.000 1.277 18 G CA -0.369 44.748 45.100 0.028 0.000 0.910 18 G HN 2.326 nan 8.290 nan 0.000 0.576 19 G N -1.282 107.527 108.800 0.016 0.000 2.692 19 G HA2 0.346 4.310 3.960 0.007 0.000 0.248 19 G HA3 0.346 4.310 3.960 0.007 0.000 0.248 19 G C 0.070 174.970 174.900 -0.001 0.000 1.340 19 G CA 1.507 46.612 45.100 0.007 0.000 0.896 19 G HN 2.311 nan 8.290 nan 0.000 0.570 20 Q N -1.058 118.735 119.800 -0.012 0.000 2.496 20 Q HA 0.755 5.099 4.340 0.007 0.000 0.286 20 Q C -0.499 175.478 176.000 -0.039 0.000 1.103 20 Q CA -1.005 54.786 55.803 -0.019 0.000 0.813 20 Q CB 1.977 30.705 28.738 -0.017 0.000 1.444 20 Q HN 0.657 nan 8.270 nan 0.000 0.443 21 E N 0.187 120.363 120.200 -0.041 0.000 2.354 21 E HA 0.195 4.549 4.350 0.007 0.000 0.269 21 E C -0.775 175.777 176.600 -0.081 0.000 1.036 21 E CA -0.560 55.802 56.400 -0.063 0.000 0.876 21 E CB 1.019 30.691 29.700 -0.046 0.000 1.009 21 E HN 0.452 nan 8.360 nan 0.000 0.416 22 c N 4.101 122.630 118.600 -0.120 0.000 2.624 22 c HA 0.072 4.646 4.570 0.007 0.000 0.397 22 c C 0.666 174.687 174.090 -0.116 0.000 1.331 22 c CA -0.441 55.804 56.329 -0.140 0.000 1.716 22 c CB -1.184 41.204 42.510 -0.202 0.000 2.452 22 c HN 0.593 nan 8.230 nan 0.000 0.586 23 K N 1.930 122.270 120.400 -0.100 0.000 2.132 23 K HA 0.153 4.477 4.320 0.007 0.000 0.240 23 K C 0.074 176.612 176.600 -0.103 0.000 1.036 23 K CA -0.574 55.663 56.287 -0.082 0.000 0.888 23 K CB 0.392 32.854 32.500 -0.064 0.000 1.071 23 K HN 0.546 nan 8.250 nan 0.000 0.502 24 D N 0.542 120.893 120.400 -0.082 0.000 2.531 24 D HA 0.002 4.647 4.640 0.007 0.000 0.239 24 D C 1.177 177.406 176.300 -0.119 0.000 1.144 24 D CA 1.723 55.669 54.000 -0.090 0.000 0.869 24 D CB 0.616 41.380 40.800 -0.061 0.000 1.160 24 D HN 0.777 nan 8.370 nan 0.000 0.484 25 G N 3.139 111.842 108.800 -0.161 0.000 2.179 25 G HA2 -0.363 3.601 3.960 0.007 0.000 0.260 25 G HA3 -0.363 3.601 3.960 0.007 0.000 0.260 25 G C 0.997 175.717 174.900 -0.301 0.000 0.977 25 G CA 0.458 45.436 45.100 -0.204 0.000 0.641 25 G HN 0.575 nan 8.290 nan 0.000 0.533 26 E N -1.013 119.012 120.200 -0.292 0.000 2.216 26 E HA 0.081 4.436 4.350 0.007 0.000 0.192 26 E C 0.884 177.141 176.600 -0.572 0.000 0.988 26 E CA 1.104 57.300 56.400 -0.340 0.000 0.834 26 E CB 0.033 29.602 29.700 -0.218 0.000 0.772 26 E HN 0.532 nan 8.360 nan 0.000 0.479 27 c N 1.283 119.497 118.600 -0.643 0.000 3.114 27 c HA 0.227 4.802 4.570 0.007 0.000 0.215 27 c C -1.662 171.791 174.090 -1.062 0.000 1.759 27 c CA -0.991 54.815 56.329 -0.872 0.000 1.455 27 c CB 0.122 42.355 42.510 -0.462 0.000 2.528 27 c HN 0.293 nan 8.230 nan 0.000 0.511 28 P HA -0.038 nan 4.420 nan 0.000 0.236 28 P C 0.719 177.729 177.300 -0.483 0.000 1.177 28 P CA 0.965 63.633 63.100 -0.720 0.000 0.773 28 P CB -0.026 31.334 31.700 -0.567 0.000 0.878 29 W N -0.664 120.581 121.300 -0.092 0.000 3.290 29 W HA 0.404 5.069 4.660 0.007 0.000 0.287 29 W C 0.645 177.156 176.519 -0.012 0.000 1.288 29 W CA -0.654 56.656 57.345 -0.059 0.000 1.725 29 W CB -1.484 27.943 29.460 -0.056 0.000 1.103 29 W HN -0.138 nan 8.180 nan 0.000 0.670 30 Q N 2.503 122.303 119.800 -0.000 0.000 2.330 30 Q HA 0.421 4.766 4.340 0.007 0.000 0.279 30 Q C -0.268 175.800 176.000 0.115 0.000 1.024 30 Q CA 0.468 56.321 55.803 0.084 0.000 0.900 30 Q CB 0.886 29.609 28.738 -0.024 0.000 1.221 30 Q HN 0.265 nan 8.270 nan 0.000 0.396 31 A N 3.750 126.655 122.820 0.143 0.000 2.386 31 A HA 0.809 5.133 4.320 0.007 0.000 0.308 31 A C -1.807 175.853 177.584 0.127 0.000 1.128 31 A CA -0.770 51.342 52.037 0.124 0.000 0.789 31 A CB 1.377 20.439 19.000 0.103 0.000 1.325 31 A HN 0.708 nan 8.150 nan 0.000 0.437 32 L N 0.926 122.192 121.223 0.073 0.000 2.409 32 L HA 0.574 4.919 4.340 0.007 0.000 0.272 32 L C -1.391 175.414 176.870 -0.107 0.000 0.980 32 L CA -0.261 54.571 54.840 -0.013 0.000 0.826 32 L CB 1.528 43.539 42.059 -0.080 0.000 1.268 32 L HN 0.627 nan 8.230 nan 0.000 0.407 33 L N 6.434 127.486 121.223 -0.285 0.000 2.313 33 L HA 0.433 4.778 4.340 0.007 0.000 0.282 33 L C -0.174 176.396 176.870 -0.499 0.000 1.092 33 L CA -0.333 54.241 54.840 -0.443 0.000 0.831 33 L CB 0.606 42.070 42.059 -0.993 0.000 1.159 33 L HN 0.634 nan 8.230 nan 0.000 0.442 34 I N 0.456 121.042 120.570 0.026 0.000 2.474 34 I HA 0.493 4.667 4.170 0.007 0.000 0.294 34 I C -0.186 176.249 176.117 0.530 0.000 1.005 34 I CA -0.959 60.471 61.300 0.216 0.000 1.113 34 I CB 1.698 39.754 38.000 0.094 0.000 1.289 34 I HN 0.502 nan 8.210 nan 0.000 0.436 35 N N 3.393 122.400 118.700 0.513 0.000 2.418 35 N HA 0.152 4.896 4.740 0.007 0.000 0.283 35 N C 0.365 175.968 175.510 0.156 0.000 1.267 35 N CA -0.438 52.782 53.050 0.284 0.000 0.975 35 N CB 0.167 38.671 38.487 0.028 0.000 1.167 35 N HN 0.704 nan 8.380 nan 0.000 0.581 36 E N -0.952 119.295 120.200 0.078 0.000 2.331 36 E HA -0.137 4.217 4.350 0.007 0.000 0.199 36 E C 0.304 176.927 176.600 0.039 0.000 1.008 36 E CA 0.861 57.290 56.400 0.048 0.000 0.843 36 E CB -0.033 29.680 29.700 0.020 0.000 0.761 36 E HN 0.539 nan 8.360 nan 0.000 0.507 37 E N 0.418 120.643 120.200 0.042 0.000 2.465 37 E HA 0.024 4.378 4.350 0.007 0.000 0.191 37 E C -0.035 176.589 176.600 0.040 0.000 1.053 37 E CA -0.098 56.321 56.400 0.033 0.000 0.869 37 E CB 0.155 29.871 29.700 0.026 0.000 0.977 37 E HN 0.224 nan 8.360 nan 0.000 0.483 38 N N 1.645 120.380 118.700 0.059 0.000 2.741 38 N HA -0.169 4.576 4.740 0.007 0.000 0.250 38 N C -0.658 174.875 175.510 0.040 0.000 1.115 38 N CA 0.861 53.940 53.050 0.048 0.000 0.724 38 N CB -0.915 37.584 38.487 0.019 0.000 1.090 38 N HN 0.409 nan 8.380 nan 0.000 0.558 39 E N 0.058 120.306 120.200 0.079 0.000 2.191 39 E HA 0.476 4.830 4.350 0.007 0.000 0.274 39 E C 0.697 177.372 176.600 0.126 0.000 0.948 39 E CA -0.670 55.773 56.400 0.072 0.000 0.802 39 E CB 1.325 31.072 29.700 0.078 0.000 1.137 39 E HN 0.248 nan 8.360 nan 0.000 0.397 40 G N 1.565 110.382 108.800 0.028 0.000 2.380 40 G HA2 0.259 4.223 3.960 0.007 0.000 0.262 40 G HA3 0.259 4.223 3.960 0.007 0.000 0.262 40 G C -0.010 174.944 174.900 0.091 0.000 1.243 40 G CA -0.210 44.871 45.100 -0.031 0.000 0.865 40 G HN 0.595 nan 8.290 nan 0.000 0.513 41 F N -0.806 119.132 119.950 -0.019 0.000 2.817 41 F HA 0.590 5.120 4.527 0.005 0.000 0.333 41 F C 0.235 176.027 175.800 -0.013 0.000 1.085 41 F CA -1.326 56.666 58.000 -0.013 0.000 1.170 41 F CB 0.166 39.150 39.000 -0.027 0.000 1.066 41 F HN 0.475 nan 8.300 nan 0.000 0.564 42 c N 0.555 118.872 118.600 -0.471 0.000 3.303 42 c HA 0.710 5.285 4.570 0.007 0.000 0.340 42 c C 0.606 174.528 174.090 -0.280 0.000 1.274 42 c CA -0.698 55.427 56.329 -0.340 0.000 1.234 42 c CB 1.102 43.331 42.510 -0.469 0.000 1.532 42 c HN 0.697 nan 8.230 nan 0.000 0.483 43 G N 0.200 108.933 108.800 -0.112 0.000 2.557 43 G HA2 0.831 4.795 3.960 0.007 0.000 0.302 43 G HA3 0.831 4.795 3.960 0.007 0.000 0.302 43 G C -0.191 174.688 174.900 -0.035 0.000 1.311 43 G CA 0.213 45.300 45.100 -0.021 0.000 1.030 43 G HN 1.405 nan 8.290 nan 0.000 0.509 44 G N -2.254 106.571 108.800 0.042 0.000 2.600 44 G HA2 0.556 4.520 3.960 0.007 0.000 0.293 44 G HA3 0.556 4.520 3.960 0.007 0.000 0.293 44 G C -1.357 173.621 174.900 0.131 0.000 1.408 44 G CA -0.374 44.768 45.100 0.071 0.000 0.782 44 G HN 0.675 nan 8.290 nan 0.000 0.482 45 T N 0.911 115.557 114.554 0.152 0.000 2.824 45 T HA 0.491 4.846 4.350 0.007 0.000 0.282 45 T C 0.238 175.052 174.700 0.189 0.000 0.993 45 T CA -0.219 61.997 62.100 0.194 0.000 0.967 45 T CB 1.318 70.293 68.868 0.177 0.000 0.960 45 T HN 0.419 nan 8.240 nan 0.000 0.441 46 I N 3.740 124.435 120.570 0.208 0.000 2.533 46 I HA 0.102 4.276 4.170 0.007 0.000 0.284 46 I C 0.927 177.153 176.117 0.182 0.000 1.109 46 I CA 0.092 61.505 61.300 0.187 0.000 1.412 46 I CB 0.629 38.731 38.000 0.169 0.000 1.396 46 I HN 0.590 nan 8.210 nan 0.000 0.543 47 L N 4.896 126.243 121.223 0.207 0.000 2.609 47 L HA 0.179 4.524 4.340 0.007 0.000 0.230 47 L C 0.731 177.740 176.870 0.231 0.000 1.064 47 L CA 0.249 55.205 54.840 0.194 0.000 0.873 47 L CB 0.167 42.350 42.059 0.206 0.000 1.139 47 L HN 0.805 nan 8.230 nan 0.000 0.490 48 S N -1.920 113.975 115.700 0.325 0.000 2.703 48 S HA 0.101 4.575 4.470 0.007 0.000 0.273 48 S C 0.452 175.295 174.600 0.405 0.000 1.178 48 S CA -0.256 58.198 58.200 0.424 0.000 0.838 48 S CB 1.147 64.576 63.200 0.381 0.000 1.178 48 S HN 0.272 nan 8.310 nan 0.000 0.494 49 E N 0.194 120.522 120.200 0.214 0.000 2.171 49 E HA -0.164 4.190 4.350 0.007 0.000 0.197 49 E C 0.613 177.005 176.600 -0.347 0.000 0.997 49 E CA 1.672 57.912 56.400 -0.267 0.000 0.810 49 E CB -0.534 28.854 29.700 -0.521 0.000 0.738 49 E HN 0.565 nan 8.360 nan 0.000 0.467 50 F N -1.002 118.939 119.950 -0.016 0.000 2.682 50 F HA 0.321 4.852 4.527 0.007 0.000 0.308 50 F C -0.284 175.243 175.800 -0.455 0.000 1.093 50 F CA -0.296 57.565 58.000 -0.231 0.000 1.244 50 F CB 0.733 39.549 39.000 -0.307 0.000 1.052 50 F HN -0.138 nan 8.300 nan 0.000 0.573 51 Y N 0.632 121.047 120.300 0.191 0.000 2.406 51 Y HA 0.554 5.108 4.550 0.007 0.000 0.340 51 Y C -0.393 175.587 175.900 0.133 0.000 0.975 51 Y CA -1.376 56.816 58.100 0.155 0.000 1.056 51 Y CB 1.619 40.165 38.460 0.143 0.000 1.210 51 Y HN -0.336 nan 8.280 nan 0.000 0.448 52 I N 4.704 125.430 120.570 0.261 0.000 2.436 52 I HA 0.235 4.410 4.170 0.007 0.000 0.289 52 I C -0.764 175.487 176.117 0.222 0.000 1.010 52 I CA -0.932 60.492 61.300 0.206 0.000 1.098 52 I CB 1.542 39.633 38.000 0.151 0.000 1.266 52 I HN 0.437 nan 8.210 nan 0.000 0.434 53 L N 6.135 127.480 121.223 0.203 0.000 2.331 53 L HA 0.556 4.900 4.340 0.007 0.000 0.278 53 L C 0.226 177.177 176.870 0.134 0.000 1.106 53 L CA 1.030 55.985 54.840 0.191 0.000 0.824 53 L CB 1.076 43.248 42.059 0.187 0.000 1.142 53 L HN 0.815 nan 8.230 nan 0.000 0.443 54 T N 3.259 117.875 114.554 0.102 0.000 2.696 54 T HA 0.821 5.176 4.350 0.007 0.000 0.291 54 T C -1.186 173.477 174.700 -0.061 0.000 1.095 54 T CA -0.118 61.989 62.100 0.013 0.000 1.026 54 T CB 1.246 70.102 68.868 -0.020 0.000 1.390 54 T HN 0.848 nan 8.240 nan 0.000 0.513 55 A N 0.592 123.307 122.820 -0.175 0.000 2.310 55 A HA 0.726 5.050 4.320 0.007 0.000 0.299 55 A C 1.444 178.796 177.584 -0.387 0.000 1.147 55 A CA 0.196 52.066 52.037 -0.278 0.000 0.818 55 A CB 0.358 19.136 19.000 -0.369 0.000 1.096 55 A HN 1.160 nan 8.150 nan 0.000 0.495 56 A N 1.106 123.643 122.820 -0.472 0.000 1.972 56 A HA -0.158 4.166 4.320 0.007 0.000 0.219 56 A C 1.769 178.968 177.584 -0.642 0.000 1.169 56 A CA 1.775 53.467 52.037 -0.575 0.000 0.635 56 A CB -1.013 17.497 19.000 -0.817 0.000 0.810 56 A HN 1.090 nan 8.150 nan 0.000 0.446 57 H N -1.964 116.617 119.070 -0.815 0.000 2.545 57 H HA -0.065 4.497 4.556 0.009 0.000 0.282 57 H C 1.720 177.030 175.328 -0.029 0.000 1.020 57 H CA 1.327 57.086 56.048 -0.481 0.000 1.243 57 H CB -0.655 28.856 29.762 -0.419 0.000 1.377 57 H HN 0.423 nan 8.280 nan 0.000 0.581 58 c N 1.187 119.531 118.600 -0.426 0.000 2.468 58 c HA 0.080 4.654 4.570 0.007 0.000 0.277 58 c C 2.543 176.645 174.090 0.019 0.000 1.400 58 c CA 0.003 56.226 56.329 -0.177 0.000 1.770 58 c CB -0.774 41.539 42.510 -0.329 0.000 1.905 58 c HN 0.500 nan 8.230 nan 0.000 0.519 59 L N -0.803 120.441 121.223 0.034 0.000 2.693 59 L HA 0.022 4.367 4.340 0.007 0.000 0.242 59 L C -0.211 176.595 176.870 -0.107 0.000 1.157 59 L CA 0.673 55.497 54.840 -0.027 0.000 0.929 59 L CB -0.681 41.330 42.059 -0.080 0.000 1.103 59 L HN 0.391 nan 8.230 nan 0.000 0.430 60 Y N 0.227 120.524 120.300 -0.005 0.000 2.495 60 Y HA 0.497 5.057 4.550 0.016 0.000 0.362 60 Y C 0.917 176.802 175.900 -0.024 0.000 0.956 60 Y CA -1.402 56.710 58.100 0.020 0.000 1.127 60 Y CB 0.030 38.529 38.460 0.066 0.000 1.173 60 Y HN 0.058 nan 8.280 nan 0.000 0.639 61 A N 1.213 123.875 122.820 -0.264 0.000 2.610 61 A HA -0.135 4.189 4.320 0.007 0.000 0.250 61 A C 1.486 179.095 177.584 0.041 0.000 0.978 61 A CA 0.605 52.529 52.037 -0.190 0.000 0.827 61 A CB 0.359 19.124 19.000 -0.392 0.000 0.867 61 A HN 0.771 nan 8.150 nan 0.000 0.495 62 K N 1.281 121.701 120.400 0.033 0.000 2.167 62 K HA -0.027 4.298 4.320 0.007 0.000 0.203 62 K C 0.492 177.143 176.600 0.084 0.000 1.052 62 K CA 0.971 57.291 56.287 0.054 0.000 0.956 62 K CB 0.084 32.590 32.500 0.010 0.000 0.735 62 K HN 0.721 nan 8.250 nan 0.000 0.451 63 R N 0.364 120.919 120.500 0.092 0.000 2.480 63 R HA 0.328 4.673 4.340 0.007 0.000 0.306 63 R C -1.144 175.280 176.300 0.207 0.000 0.958 63 R CA -0.617 55.518 56.100 0.059 0.000 0.861 63 R CB 1.216 31.523 30.300 0.012 0.000 1.171 63 R HN -0.070 nan 8.270 nan 0.000 0.445 64 F N -0.885 119.117 119.950 0.087 0.000 2.703 64 F HA 0.576 5.108 4.527 0.009 0.000 0.308 64 F C -1.421 174.454 175.800 0.124 0.000 1.126 64 F CA -1.272 56.832 58.000 0.174 0.000 0.959 64 F CB 1.340 40.587 39.000 0.412 0.000 1.297 64 F HN 0.174 nan 8.300 nan 0.000 0.441 65 K N 1.199 121.735 120.400 0.228 0.000 2.313 65 K HA 0.839 5.163 4.320 0.007 0.000 0.235 65 K C -1.624 175.115 176.600 0.231 0.000 1.035 65 K CA -1.388 54.962 56.287 0.106 0.000 0.868 65 K CB 2.680 35.216 32.500 0.059 0.000 1.232 65 K HN 0.494 nan 8.250 nan 0.000 0.459 66 V N 1.568 121.575 119.914 0.155 0.000 2.417 66 V HA 0.385 4.509 4.120 0.007 0.000 0.291 66 V C -0.448 175.716 176.094 0.117 0.000 1.024 66 V CA -0.739 61.649 62.300 0.146 0.000 0.861 66 V CB 1.322 33.227 31.823 0.137 0.000 0.985 66 V HN 0.587 nan 8.190 nan 0.000 0.436 67 R N 3.622 124.166 120.500 0.073 0.000 2.445 67 R HA 0.791 5.135 4.340 0.007 0.000 0.308 67 R C -0.860 175.481 176.300 0.068 0.000 0.961 67 R CA -0.392 55.743 56.100 0.058 0.000 0.862 67 R CB 1.881 32.174 30.300 -0.011 0.000 1.144 67 R HN 0.680 nan 8.270 nan 0.000 0.447 68 V N 1.101 121.069 119.914 0.090 0.000 3.113 68 V HA 0.940 5.064 4.120 0.007 0.000 0.316 68 V C 0.346 176.484 176.094 0.074 0.000 1.125 68 V CA 0.096 62.447 62.300 0.085 0.000 1.026 68 V CB 1.178 33.047 31.823 0.077 0.000 1.080 68 V HN 1.053 nan 8.190 nan 0.000 0.444 79 G N -0.464 108.341 108.800 0.008 0.000 4.933 79 G HA2 -0.201 3.764 3.960 0.007 0.000 0.285 79 G HA3 -0.201 3.764 3.960 0.007 0.000 0.285 79 G C 0.300 175.212 174.900 0.020 0.000 1.596 79 G CA 0.667 45.774 45.100 0.012 0.000 1.081 79 G HN 0.966 nan 8.290 nan 0.000 0.710 80 E N 1.508 121.718 120.200 0.017 0.000 2.349 80 E HA 0.588 4.942 4.350 0.007 0.000 0.265 80 E C 0.235 176.848 176.600 0.022 0.000 1.064 80 E CA 0.194 56.607 56.400 0.021 0.000 0.886 80 E CB 1.459 31.161 29.700 0.003 0.000 1.036 80 E HN 1.091 nan 8.360 nan 0.000 0.413 81 A N 1.721 124.566 122.820 0.042 0.000 2.572 81 A HA 0.587 4.912 4.320 0.007 0.000 0.295 81 A C -1.405 176.224 177.584 0.074 0.000 1.072 81 A CA -0.618 51.443 52.037 0.040 0.000 0.691 81 A CB 1.653 20.699 19.000 0.075 0.000 1.291 81 A HN 0.323 nan 8.150 nan 0.000 0.404 82 V N 3.194 123.107 119.914 -0.002 0.000 2.531 82 V HA 0.464 4.588 4.120 0.007 0.000 0.301 82 V C -0.608 175.442 176.094 -0.073 0.000 1.034 82 V CA -0.479 61.835 62.300 0.022 0.000 0.865 82 V CB 1.514 33.332 31.823 -0.008 0.000 0.995 82 V HN 0.951 nan 8.190 nan 0.000 0.424 83 H N 2.490 121.551 119.070 -0.014 0.000 2.616 83 H HA 0.544 5.105 4.556 0.007 0.000 0.353 83 H C -0.789 174.520 175.328 -0.031 0.000 1.170 83 H CA -0.716 55.316 56.048 -0.028 0.000 1.212 83 H CB 2.696 32.436 29.762 -0.036 0.000 1.653 83 H HN 0.604 nan 8.280 nan 0.000 0.537 84 E N 1.209 121.446 120.200 0.061 0.000 2.231 84 E HA 0.251 4.606 4.350 0.007 0.000 0.277 84 E C -0.613 175.973 176.600 -0.023 0.000 0.999 84 E CA -0.796 55.597 56.400 -0.012 0.000 0.827 84 E CB 2.199 31.877 29.700 -0.037 0.000 1.101 84 E HN 0.176 nan 8.360 nan 0.000 0.393 85 V N 3.054 122.901 119.914 -0.112 0.000 2.530 85 V HA -0.009 4.116 4.120 0.007 0.000 0.282 85 V C 1.153 177.189 176.094 -0.096 0.000 1.048 85 V CA 0.401 62.626 62.300 -0.125 0.000 0.997 85 V CB 1.160 32.818 31.823 -0.274 0.000 0.987 85 V HN 0.845 nan 8.190 nan 0.000 0.477 86 E N 3.468 123.635 120.200 -0.056 0.000 2.290 86 E HA 0.152 4.507 4.350 0.007 0.000 0.197 86 E C -0.227 176.347 176.600 -0.044 0.000 0.948 86 E CA 0.436 56.808 56.400 -0.047 0.000 0.895 86 E CB 0.928 30.608 29.700 -0.035 0.000 0.865 86 E HN 0.581 nan 8.360 nan 0.000 0.486 87 V N 1.319 121.213 119.914 -0.033 0.000 2.808 87 V HA 0.339 4.464 4.120 0.007 0.000 0.308 87 V C -0.627 175.485 176.094 0.030 0.000 1.099 87 V CA -1.007 61.290 62.300 -0.004 0.000 0.920 87 V CB 1.920 33.747 31.823 0.007 0.000 1.014 87 V HN -0.146 nan 8.190 nan 0.000 0.425 88 V N 5.108 125.053 119.914 0.051 0.000 2.370 88 V HA 0.514 4.638 4.120 0.007 0.000 0.283 88 V C -0.323 175.841 176.094 0.116 0.000 1.023 88 V CA -0.242 62.122 62.300 0.106 0.000 0.857 88 V CB 1.588 33.479 31.823 0.115 0.000 0.985 88 V HN 0.735 nan 8.190 nan 0.000 0.443 89 I N 5.544 126.212 120.570 0.163 0.000 2.412 89 I HA 0.371 4.546 4.170 0.007 0.000 0.279 89 I C 0.180 176.500 176.117 0.338 0.000 1.063 89 I CA -0.207 61.204 61.300 0.186 0.000 1.193 89 I CB 0.866 38.919 38.000 0.089 0.000 1.370 89 I HN 0.505 nan 8.210 nan 0.000 0.479 90 K N 5.044 125.610 120.400 0.276 0.000 2.174 90 K HA 0.221 4.546 4.320 0.007 0.000 0.275 90 K C 0.107 176.917 176.600 0.349 0.000 1.015 90 K CA -0.574 55.870 56.287 0.262 0.000 0.933 90 K CB 0.758 33.358 32.500 0.166 0.000 1.025 90 K HN 0.442 nan 8.250 nan 0.000 0.463 91 H N 4.130 123.270 119.070 0.117 0.000 3.004 91 H HA -0.048 4.514 4.556 0.010 0.000 0.316 91 H C 0.597 175.983 175.328 0.097 0.000 1.014 91 H CA 0.970 57.014 56.048 -0.007 0.000 1.454 91 H CB 0.672 30.165 29.762 -0.448 0.000 1.472 91 H HN 0.824 nan 8.280 nan 0.000 0.571 92 N N 4.459 123.201 118.700 0.071 0.000 2.453 92 N HA -0.117 4.627 4.740 0.007 0.000 0.183 92 N C 0.796 176.370 175.510 0.107 0.000 1.041 92 N CA 0.491 53.602 53.050 0.103 0.000 0.900 92 N CB 0.172 38.676 38.487 0.029 0.000 0.961 92 N HN 0.500 nan 8.380 nan 0.000 0.443 93 R N -0.282 120.304 120.500 0.144 0.000 2.317 93 R HA 0.128 4.473 4.340 0.007 0.000 0.208 93 R C -0.118 176.152 176.300 -0.049 0.000 0.914 93 R CA -0.365 55.596 56.100 -0.231 0.000 1.060 93 R CB -0.068 29.591 30.300 -1.067 0.000 1.015 93 R HN 0.162 nan 8.270 nan 0.000 0.498 94 F N 1.414 121.391 119.950 0.045 0.000 2.459 94 F HA 0.157 4.701 4.527 0.028 0.000 0.346 94 F C 0.216 176.026 175.800 0.017 0.000 1.128 94 F CA 0.534 58.578 58.000 0.074 0.000 1.268 94 F CB 1.099 40.130 39.000 0.053 0.000 1.161 94 F HN -0.253 nan 8.300 nan 0.000 0.583 95 T N 4.554 118.321 114.554 -1.313 0.000 2.932 95 T HA 0.244 4.598 4.350 0.007 0.000 0.318 95 T C 0.358 174.198 174.700 -1.433 0.000 1.265 95 T CA -0.790 60.604 62.100 -1.176 0.000 1.036 95 T CB 1.529 70.128 68.868 -0.448 0.000 1.209 95 T HN 0.777 nan 8.240 nan 0.000 0.484 96 K N 1.418 121.209 120.400 -1.016 0.000 2.209 96 K HA -0.098 4.226 4.320 0.007 0.000 0.204 96 K C 1.906 178.349 176.600 -0.263 0.000 1.048 96 K CA 1.314 57.240 56.287 -0.601 0.000 0.940 96 K CB 0.046 32.345 32.500 -0.336 0.000 0.729 96 K HN 0.732 nan 8.250 nan 0.000 0.451 97 E N 0.754 120.791 120.200 -0.272 0.000 2.097 97 E HA -0.231 4.123 4.350 0.007 0.000 0.196 97 E C 1.521 178.057 176.600 -0.106 0.000 1.000 97 E CA 2.080 58.394 56.400 -0.143 0.000 0.804 97 E CB 0.139 29.762 29.700 -0.130 0.000 0.740 97 E HN 0.440 nan 8.360 nan 0.000 0.454 98 T N -4.435 110.028 114.554 -0.152 0.000 2.955 98 T HA 0.017 4.372 4.350 0.007 0.000 0.251 98 T C 0.551 175.235 174.700 -0.027 0.000 1.002 98 T CA 0.244 62.300 62.100 -0.072 0.000 0.970 98 T CB -0.139 68.717 68.868 -0.021 0.000 1.091 98 T HN 0.282 nan 8.240 nan 0.000 0.495 99 Y N 1.352 121.466 120.300 -0.311 0.000 4.604 99 Y HA -0.172 4.373 4.550 -0.008 0.000 0.230 99 Y C 0.366 176.352 175.900 0.143 0.000 1.066 99 Y CA 0.492 58.542 58.100 -0.083 0.000 1.990 99 Y CB -2.009 36.232 38.460 -0.365 0.000 1.619 99 Y HN 0.413 nan 8.280 nan 0.000 0.649 100 D N -0.646 119.855 120.400 0.167 0.000 2.344 100 D HA 0.286 4.930 4.640 0.007 0.000 0.244 100 D C 0.516 177.010 176.300 0.324 0.000 1.134 100 D CA 0.196 54.292 54.000 0.160 0.000 0.930 100 D CB 0.153 41.014 40.800 0.102 0.000 1.175 100 D HN 0.040 nan 8.370 nan 0.000 0.437 101 F N -0.331 119.682 119.950 0.106 0.000 3.090 101 F HA -0.233 4.289 4.527 -0.008 0.000 0.282 101 F C 0.560 176.243 175.800 -0.194 0.000 0.923 101 F CA 0.325 58.237 58.000 -0.146 0.000 0.977 101 F CB -1.460 37.346 39.000 -0.324 0.000 0.954 101 F HN 0.305 nan 8.300 nan 0.000 0.695 102 D N 2.079 122.503 120.400 0.040 0.000 2.600 102 D HA 0.369 5.013 4.640 0.007 0.000 0.226 102 D C 0.070 176.209 176.300 -0.269 0.000 1.119 102 D CA 0.499 54.474 54.000 -0.042 0.000 1.051 102 D CB -0.104 40.807 40.800 0.186 0.000 1.106 102 D HN 0.481 nan 8.370 nan 0.000 0.491 103 I N 0.508 120.829 120.570 -0.417 0.000 2.802 103 I HA 0.667 4.842 4.170 0.007 0.000 0.298 103 I C -1.744 174.209 176.117 -0.272 0.000 1.176 103 I CA -0.672 60.368 61.300 -0.433 0.000 1.025 103 I CB 1.822 39.339 38.000 -0.805 0.000 1.243 103 I HN 0.184 nan 8.210 nan 0.000 0.424 104 A N 5.757 128.559 122.820 -0.029 0.000 2.594 104 A HA 0.791 5.115 4.320 0.007 0.000 0.295 104 A C -1.988 175.803 177.584 0.346 0.000 1.071 104 A CA -0.480 51.693 52.037 0.226 0.000 0.685 104 A CB 1.891 20.951 19.000 0.101 0.000 1.285 104 A HN 0.410 nan 8.150 nan 0.000 0.405 105 V N 1.696 121.871 119.914 0.434 0.000 2.628 105 V HA 0.585 4.709 4.120 0.007 0.000 0.306 105 V C -0.600 175.659 176.094 0.274 0.000 1.045 105 V CA -0.454 62.044 62.300 0.330 0.000 0.905 105 V CB 1.663 33.647 31.823 0.269 0.000 0.997 105 V HN 0.739 nan 8.190 nan 0.000 0.436 106 L N 4.253 125.630 121.223 0.257 0.000 2.341 106 L HA 0.644 4.988 4.340 0.007 0.000 0.278 106 L C -0.027 176.889 176.870 0.076 0.000 1.005 106 L CA -0.527 54.417 54.840 0.173 0.000 0.818 106 L CB 1.709 43.871 42.059 0.173 0.000 1.259 106 L HN 0.536 nan 8.230 nan 0.000 0.418 107 R N 3.260 123.731 120.500 -0.048 0.000 2.312 107 R HA 0.589 4.933 4.340 0.007 0.000 0.311 107 R C -0.967 175.253 176.300 -0.133 0.000 1.004 107 R CA -0.611 55.282 56.100 -0.344 0.000 0.902 107 R CB 0.964 31.026 30.300 -0.396 0.000 1.073 107 R HN 0.594 nan 8.270 nan 0.000 0.457 108 L N 4.406 125.592 121.223 -0.061 0.000 2.375 108 L HA 0.222 4.566 4.340 0.007 0.000 0.271 108 L C 1.521 178.499 176.870 0.181 0.000 1.107 108 L CA -0.289 54.585 54.840 0.057 0.000 0.806 108 L CB 1.192 43.251 42.059 0.000 0.000 1.146 108 L HN 0.677 nan 8.230 nan 0.000 0.447 109 K N 0.256 120.728 120.400 0.120 0.000 2.026 109 K HA -0.081 4.243 4.320 0.007 0.000 0.208 109 K C 0.528 177.263 176.600 0.226 0.000 1.048 109 K CA 1.393 57.752 56.287 0.121 0.000 0.929 109 K CB 0.135 32.663 32.500 0.047 0.000 0.713 109 K HN 0.839 nan 8.250 nan 0.000 0.439 110 T N -0.422 114.246 114.554 0.190 0.000 2.912 110 T HA 0.423 4.777 4.350 0.007 0.000 0.288 110 T C -2.873 171.778 174.700 -0.082 0.000 1.030 110 T CA -2.429 59.745 62.100 0.122 0.000 1.020 110 T CB 2.115 71.011 68.868 0.046 0.000 1.056 110 T HN -0.161 nan 8.240 nan 0.000 0.480 111 P HA 0.367 nan 4.420 nan 0.000 0.280 111 P C -0.106 176.929 177.300 -0.441 0.000 1.244 111 P CA -0.620 61.905 63.100 -0.957 0.000 0.784 111 P CB 0.542 31.617 31.700 -1.041 0.000 0.913 112 I N 2.193 122.405 120.570 -0.596 0.000 2.775 112 I HA -0.029 4.146 4.170 0.007 0.000 0.290 112 I C 0.891 176.777 176.117 -0.385 0.000 1.203 112 I CA 0.993 62.027 61.300 -0.444 0.000 1.433 112 I CB -0.028 37.785 38.000 -0.313 0.000 1.354 112 I HN 0.237 nan 8.210 nan 0.000 0.579 113 T N 7.234 121.694 114.554 -0.157 0.000 2.728 113 T HA 0.340 4.694 4.350 0.007 0.000 0.296 113 T C -0.157 174.540 174.700 -0.006 0.000 0.940 113 T CA -0.365 61.643 62.100 -0.154 0.000 1.013 113 T CB 0.015 68.856 68.868 -0.045 0.000 0.912 113 T HN 0.071 nan 8.240 nan 0.000 0.484 114 F N 4.727 124.664 119.950 -0.021 0.000 2.429 114 F HA 0.568 5.099 4.527 0.007 0.000 0.348 114 F C 1.309 177.105 175.800 -0.008 0.000 1.109 114 F CA -1.008 56.985 58.000 -0.011 0.000 1.232 114 F CB 0.363 39.363 39.000 0.001 0.000 1.157 114 F HN 0.571 nan 8.300 nan 0.000 0.564 115 R N 1.377 121.986 120.500 0.183 0.000 2.855 115 R HA 0.446 4.790 4.340 0.007 0.000 0.274 115 R C -1.253 175.066 176.300 0.032 0.000 0.997 115 R CA -1.262 54.889 56.100 0.084 0.000 0.856 115 R CB 0.675 31.014 30.300 0.064 0.000 1.378 115 R HN 0.387 nan 8.270 nan 0.000 0.462 116 M N 2.687 122.292 119.600 0.008 0.000 2.274 116 M HA 0.040 4.525 4.480 0.007 0.000 0.377 116 M C -0.314 175.963 176.300 -0.038 0.000 1.428 116 M CA 1.175 56.461 55.300 -0.024 0.000 0.907 116 M CB -0.731 31.856 32.600 -0.021 0.000 1.974 116 M HN 0.752 nan 8.290 nan 0.000 0.479 117 N N 1.735 120.382 118.700 -0.088 0.000 2.948 117 N HA -0.141 4.604 4.740 0.007 0.000 0.239 117 N C -1.329 174.119 175.510 -0.103 0.000 0.954 117 N CA 1.076 54.054 53.050 -0.119 0.000 0.941 117 N CB -1.366 37.078 38.487 -0.072 0.000 1.101 117 N HN 0.487 nan 8.380 nan 0.000 0.579 118 V N -0.245 119.631 119.914 -0.063 0.000 2.498 118 V HA 0.866 4.991 4.120 0.007 0.000 0.283 118 V C -0.221 175.849 176.094 -0.040 0.000 1.015 118 V CA -0.249 62.049 62.300 -0.003 0.000 0.867 118 V CB 1.578 33.461 31.823 0.100 0.000 1.025 118 V HN 0.386 nan 8.190 nan 0.000 0.441 119 A N 6.472 129.192 122.820 -0.167 0.000 2.594 119 A HA 0.989 5.313 4.320 0.007 0.000 0.296 119 A C -3.295 174.152 177.584 -0.229 0.000 1.061 119 A CA -1.329 50.454 52.037 -0.423 0.000 0.689 119 A CB 2.420 21.269 19.000 -0.251 0.000 1.280 119 A HN 0.452 nan 8.150 nan 0.000 0.406 120 P HA 0.496 nan 4.420 nan 0.000 0.277 120 P C -0.147 177.193 177.300 0.068 0.000 1.240 120 P CA 0.070 63.120 63.100 -0.083 0.000 0.798 120 P CB 1.338 32.952 31.700 -0.143 0.000 0.979 121 A N 1.754 124.592 122.820 0.029 0.000 2.279 121 A HA 0.459 4.783 4.320 0.007 0.000 0.303 121 A C 0.004 177.490 177.584 -0.163 0.000 1.108 121 A CA -0.446 51.435 52.037 -0.261 0.000 0.830 121 A CB 0.074 18.765 19.000 -0.516 0.000 1.106 121 A HN 0.627 nan 8.150 nan 0.000 0.493 122 C N 1.254 120.403 119.300 -0.253 0.000 2.463 122 C HA 0.494 4.958 4.460 0.007 0.000 0.380 122 C C 0.913 175.963 174.990 0.100 0.000 1.264 122 C CA -0.409 58.548 59.018 -0.102 0.000 2.161 122 C CB -0.882 26.695 27.740 -0.271 0.000 2.515 122 C HN 0.735 nan 8.230 nan 0.000 0.565 123 L N 1.475 122.788 121.223 0.150 0.000 2.567 123 L HA 0.402 4.747 4.340 0.007 0.000 0.238 123 L C 0.579 177.613 176.870 0.274 0.000 1.168 123 L CA -0.298 54.662 54.840 0.200 0.000 0.817 123 L CB 0.284 42.429 42.059 0.144 0.000 1.409 123 L HN 0.637 nan 8.230 nan 0.000 0.502 124 E N -0.373 119.871 120.200 0.073 0.000 2.191 124 E HA 0.198 4.553 4.350 0.007 0.000 0.274 124 E C 0.231 176.884 176.600 0.089 0.000 0.948 124 E CA -0.486 55.949 56.400 0.058 0.000 0.802 124 E CB 2.212 31.912 29.700 0.000 0.000 1.137 124 E HN 0.349 nan 8.360 nan 0.000 0.397 125 R N 2.507 123.041 120.500 0.057 0.000 2.070 125 R HA -0.185 4.160 4.340 0.007 0.000 0.233 125 R C 0.973 177.275 176.300 0.003 0.000 1.137 125 R CA 1.895 58.013 56.100 0.031 0.000 0.945 125 R CB 0.077 30.390 30.300 0.023 0.000 0.845 125 R HN 0.556 nan 8.270 nan 0.000 0.430 126 D N -0.559 119.851 120.400 0.016 0.000 2.117 126 D HA -0.207 4.437 4.640 0.007 0.000 0.197 126 D C 1.467 177.758 176.300 -0.014 0.000 0.987 126 D CA 1.182 55.178 54.000 -0.007 0.000 0.829 126 D CB -0.394 40.408 40.800 0.005 0.000 0.961 126 D HN 0.395 nan 8.370 nan 0.000 0.460 127 W N 1.925 123.124 121.300 -0.168 0.000 2.381 127 W HA -0.070 4.595 4.660 0.008 0.000 0.301 127 W C 2.403 178.752 176.519 -0.284 0.000 1.205 127 W CA 2.100 59.304 57.345 -0.235 0.000 1.285 127 W CB -0.331 28.965 29.460 -0.274 0.000 1.133 127 W HN -0.046 nan 8.180 nan 0.000 0.521 128 A N 0.611 123.331 122.820 -0.165 0.000 1.892 128 A HA -0.290 4.035 4.320 0.007 0.000 0.218 128 A C 1.906 179.251 177.584 -0.399 0.000 1.188 128 A CA 2.168 53.998 52.037 -0.345 0.000 0.631 128 A CB -0.932 18.000 19.000 -0.115 0.000 0.822 128 A HN 0.458 nan 8.150 nan 0.000 0.447 129 E N 0.226 120.261 120.200 -0.275 0.000 2.051 129 E HA -0.120 4.234 4.350 0.007 0.000 0.192 129 E C 1.830 178.233 176.600 -0.327 0.000 0.991 129 E CA 1.425 57.663 56.400 -0.268 0.000 0.799 129 E CB -0.412 29.181 29.700 -0.177 0.000 0.748 129 E HN 0.714 nan 8.360 nan 0.000 0.449 130 S N 0.634 116.132 115.700 -0.338 0.000 2.859 130 S HA 0.082 4.557 4.470 0.007 0.000 0.245 130 S C 1.095 175.432 174.600 -0.439 0.000 1.008 130 S CA -0.116 57.889 58.200 -0.324 0.000 1.089 130 S CB -0.029 63.029 63.200 -0.236 0.000 0.798 130 S HN 0.116 nan 8.310 nan 0.000 0.477 131 M N 0.349 119.605 119.600 -0.575 0.000 2.801 131 M HA -0.220 4.264 4.480 0.007 0.000 0.148 131 M C 1.299 177.061 176.300 -0.896 0.000 0.695 131 M CA 2.206 56.998 55.300 -0.847 0.000 0.559 131 M CB -3.181 29.046 32.600 -0.621 0.000 2.057 131 M HN 0.812 nan 8.290 nan 0.000 0.278 132 T N -2.897 111.315 114.554 -0.571 0.000 3.086 132 T HA 0.186 4.540 4.350 0.007 0.000 0.250 132 T C 0.899 175.427 174.700 -0.287 0.000 1.074 132 T CA -0.069 61.793 62.100 -0.398 0.000 0.988 132 T CB 0.452 69.142 68.868 -0.295 0.000 0.988 132 T HN 0.368 nan 8.240 nan 0.000 0.530 133 Q N 1.486 121.123 119.800 -0.272 0.000 2.535 133 Q HA 0.305 4.650 4.340 0.007 0.000 0.228 133 Q C 1.131 177.152 176.000 0.035 0.000 1.062 133 Q CA 0.055 55.817 55.803 -0.068 0.000 0.967 133 Q CB 0.891 29.648 28.738 0.032 0.000 1.273 133 Q HN 0.339 nan 8.270 nan 0.000 0.554 134 K N -0.035 120.409 120.400 0.074 0.000 2.025 134 K HA -0.065 4.260 4.320 0.007 0.000 0.207 134 K C 0.975 177.691 176.600 0.194 0.000 1.049 134 K CA 1.501 57.851 56.287 0.106 0.000 0.933 134 K CB 0.075 32.603 32.500 0.048 0.000 0.714 134 K HN 0.798 nan 8.250 nan 0.000 0.438 135 T N -2.657 111.991 114.554 0.157 0.000 2.865 135 T HA 0.669 5.023 4.350 0.007 0.000 0.294 135 T C -0.080 174.585 174.700 -0.059 0.000 1.119 135 T CA -0.883 61.225 62.100 0.014 0.000 1.007 135 T CB 2.271 71.130 68.868 -0.016 0.000 1.225 135 T HN 0.146 nan 8.240 nan 0.000 0.515 136 G N -0.052 108.563 108.800 -0.308 0.000 2.818 136 G HA2 0.679 4.644 3.960 0.007 0.000 0.286 136 G HA3 0.679 4.644 3.960 0.007 0.000 0.286 136 G C -1.513 173.152 174.900 -0.391 0.000 1.364 136 G CA -0.986 43.857 45.100 -0.430 0.000 0.938 136 G HN 0.752 nan 8.290 nan 0.000 0.490 137 I N 0.739 121.071 120.570 -0.397 0.000 2.436 137 I HA 0.479 4.653 4.170 0.007 0.000 0.289 137 I C -0.350 175.674 176.117 -0.156 0.000 1.010 137 I CA -0.966 60.236 61.300 -0.164 0.000 1.098 137 I CB 0.976 38.993 38.000 0.028 0.000 1.266 137 I HN 0.272 nan 8.210 nan 0.000 0.434 138 V N 6.239 126.132 119.914 -0.035 0.000 2.667 138 V HA 0.862 4.986 4.120 0.007 0.000 0.308 138 V C -0.205 175.934 176.094 0.075 0.000 1.048 138 V CA -0.072 62.283 62.300 0.092 0.000 0.928 138 V CB 2.121 34.081 31.823 0.228 0.000 1.004 138 V HN 1.006 nan 8.190 nan 0.000 0.444 139 S N 3.483 119.234 115.700 0.086 0.000 2.607 139 S HA 1.024 5.499 4.470 0.007 0.000 0.273 139 S C -0.438 174.155 174.600 -0.013 0.000 1.148 139 S CA -0.162 58.042 58.200 0.008 0.000 0.833 139 S CB 1.723 64.911 63.200 -0.019 0.000 1.130 139 S HN 2.007 nan 8.310 nan 0.000 0.470 140 G N -0.294 108.436 108.800 -0.117 0.000 2.338 140 G HA2 0.466 4.431 3.960 0.007 0.000 0.295 140 G HA3 0.466 4.431 3.960 0.007 0.000 0.295 140 G C -1.258 173.507 174.900 -0.224 0.000 1.461 140 G CA -0.867 44.170 45.100 -0.106 0.000 0.817 140 G HN 0.555 nan 8.290 nan 0.000 0.556 141 F N 1.512 121.460 119.950 -0.002 0.000 2.660 141 F HA 0.396 4.926 4.527 0.006 0.000 0.297 141 F C 1.789 177.588 175.800 -0.002 0.000 1.132 141 F CA 0.167 58.164 58.000 -0.004 0.000 1.372 141 F CB 0.555 39.549 39.000 -0.010 0.000 1.003 141 F HN 0.618 nan 8.300 nan 0.000 0.524 142 G N 0.370 109.246 108.800 0.128 0.000 2.653 142 G HA2 0.241 4.206 3.960 0.007 0.000 0.265 142 G HA3 0.241 4.206 3.960 0.007 0.000 0.265 142 G C 0.206 175.135 174.900 0.049 0.000 1.237 142 G CA -0.771 44.379 45.100 0.084 0.000 0.946 142 G HN 0.147 nan 8.290 nan 0.000 0.522 143 R N -1.283 119.226 120.500 0.014 0.000 2.756 143 R HA 0.094 4.438 4.340 0.007 0.000 0.264 143 R C 1.538 177.822 176.300 -0.027 0.000 1.026 143 R CA 0.865 56.940 56.100 -0.042 0.000 1.121 143 R CB 0.233 30.481 30.300 -0.087 0.000 0.999 143 R HN 0.672 nan 8.270 nan 0.000 0.449 144 T N -1.901 112.626 114.554 -0.044 0.000 3.060 144 T HA 0.060 4.415 4.350 0.007 0.000 0.249 144 T C 0.502 175.307 174.700 0.174 0.000 1.079 144 T CA 0.039 62.182 62.100 0.073 0.000 1.013 144 T CB -0.096 68.859 68.868 0.144 0.000 0.975 144 T HN 0.771 nan 8.240 nan 0.000 0.518 148 K N 0.578 120.986 120.400 0.014 0.000 2.354 148 K HA 0.292 4.616 4.320 0.007 0.000 0.194 148 K C 0.666 177.188 176.600 -0.132 0.000 1.045 148 K CA 0.755 57.047 56.287 0.008 0.000 1.026 148 K CB 0.835 33.411 32.500 0.127 0.000 0.866 148 K HN 0.181 nan 8.250 nan 0.000 0.530 149 G N -0.024 108.457 108.800 -0.533 0.000 2.516 149 G HA2 0.147 4.111 3.960 0.007 0.000 0.276 149 G HA3 0.147 4.111 3.960 0.007 0.000 0.276 149 G C -0.385 174.359 174.900 -0.260 0.000 1.390 149 G CA -0.392 44.318 45.100 -0.651 0.000 1.050 149 G HN 0.113 nan 8.290 nan 0.000 0.519 150 E N -0.977 119.126 120.200 -0.160 0.000 2.284 150 E HA 0.213 4.567 4.350 0.007 0.000 0.255 150 E C -0.055 176.521 176.600 -0.039 0.000 1.052 150 E CA -0.547 55.817 56.400 -0.060 0.000 0.904 150 E CB 1.003 30.696 29.700 -0.012 0.000 1.217 150 E HN 0.381 nan 8.360 nan 0.000 0.438 151 Q N 0.533 120.337 119.800 0.007 0.000 2.421 151 Q HA 0.090 4.435 4.340 0.007 0.000 0.255 151 Q C -0.276 175.765 176.000 0.068 0.000 1.013 151 Q CA 0.098 55.928 55.803 0.045 0.000 0.895 151 Q CB 1.171 29.948 28.738 0.065 0.000 1.271 151 Q HN 0.268 nan 8.270 nan 0.000 0.460 152 S N 0.243 116.008 115.700 0.108 0.000 2.548 152 S HA 0.062 4.537 4.470 0.007 0.000 0.277 152 S C 1.163 175.875 174.600 0.186 0.000 1.315 152 S CA -0.252 58.019 58.200 0.120 0.000 1.050 152 S CB 0.668 63.925 63.200 0.096 0.000 0.918 152 S HN 0.698 nan 8.310 nan 0.000 0.497 153 T N 2.693 117.329 114.554 0.136 0.000 3.085 153 T HA 0.184 4.538 4.350 0.007 0.000 0.263 153 T C 0.575 175.404 174.700 0.215 0.000 1.127 153 T CA 0.244 62.430 62.100 0.143 0.000 1.103 153 T CB -0.064 68.851 68.868 0.078 0.000 0.921 153 T HN 0.454 nan 8.240 nan 0.000 0.510 154 R N 1.016 121.619 120.500 0.171 0.000 2.514 154 R HA 0.483 4.827 4.340 0.007 0.000 0.301 154 R C -0.830 175.447 176.300 -0.038 0.000 0.962 154 R CA -1.204 54.954 56.100 0.098 0.000 0.882 154 R CB 1.471 31.789 30.300 0.030 0.000 1.143 154 R HN 0.198 nan 8.270 nan 0.000 0.452 155 L N 3.331 124.405 121.223 -0.248 0.000 2.477 155 L HA 0.099 4.443 4.340 0.007 0.000 0.272 155 L C -0.138 176.525 176.870 -0.344 0.000 1.157 155 L CA 0.911 55.336 54.840 -0.692 0.000 0.889 155 L CB -0.031 41.619 42.059 -0.682 0.000 1.158 155 L HN 0.422 nan 8.230 nan 0.000 0.473 156 K N 6.212 126.434 120.400 -0.297 0.000 2.185 156 K HA 0.757 5.081 4.320 0.007 0.000 0.240 156 K C -0.567 175.951 176.600 -0.137 0.000 0.983 156 K CA -0.752 55.440 56.287 -0.158 0.000 0.873 156 K CB 1.887 34.336 32.500 -0.085 0.000 1.118 156 K HN 0.720 nan 8.250 nan 0.000 0.441 157 M N 0.179 119.729 119.600 -0.082 0.000 2.667 157 M HA 0.694 5.178 4.480 0.007 0.000 0.286 157 M C -1.694 174.595 176.300 -0.017 0.000 1.270 157 M CA -1.302 53.971 55.300 -0.046 0.000 0.826 157 M CB 1.882 34.452 32.600 -0.050 0.000 1.743 157 M HN 0.436 nan 8.290 nan 0.000 0.460 158 L N 0.905 122.129 121.223 0.001 0.000 2.588 158 L HA 0.477 4.822 4.340 0.007 0.000 0.263 158 L C -1.366 175.505 176.870 0.002 0.000 0.935 158 L CA 0.038 54.884 54.840 0.010 0.000 0.891 158 L CB 2.396 44.472 42.059 0.028 0.000 1.318 158 L HN 0.956 nan 8.230 nan 0.000 0.409 159 E N 3.215 123.415 120.200 0.000 0.000 2.290 159 E HA 0.528 4.882 4.350 0.007 0.000 0.277 159 E C -1.007 175.582 176.600 -0.018 0.000 1.035 159 E CA -0.383 56.007 56.400 -0.017 0.000 0.873 159 E CB 0.868 30.568 29.700 -0.000 0.000 1.029 159 E HN 0.525 nan 8.360 nan 0.000 0.419 160 V N 2.832 122.711 119.914 -0.059 0.000 2.443 160 V HA 0.496 4.621 4.120 0.007 0.000 0.293 160 V C -2.553 173.481 176.094 -0.100 0.000 1.021 160 V CA -2.872 59.403 62.300 -0.041 0.000 0.848 160 V CB 1.128 32.944 31.823 -0.011 0.000 0.998 160 V HN 0.585 nan 8.190 nan 0.000 0.424 161 P HA 0.145 nan 4.420 nan 0.000 0.266 161 P C -0.754 176.510 177.300 -0.060 0.000 1.195 161 P CA 0.343 63.427 63.100 -0.026 0.000 0.768 161 P CB 0.093 31.805 31.700 0.019 0.000 0.838 162 Y N 1.011 121.303 120.300 -0.013 0.000 2.497 162 Y HA 0.158 4.711 4.550 0.005 0.000 0.334 162 Y C 0.887 176.735 175.900 -0.086 0.000 1.199 162 Y CA 0.528 58.604 58.100 -0.040 0.000 1.425 162 Y CB 0.352 38.751 38.460 -0.102 0.000 1.291 162 Y HN 0.060 nan 8.280 nan 0.000 0.562 163 V N 3.907 123.844 119.914 0.038 0.000 2.384 163 V HA 0.078 4.203 4.120 0.007 0.000 0.287 163 V C -0.401 175.633 176.094 -0.100 0.000 1.020 163 V CA -1.326 60.878 62.300 -0.161 0.000 0.850 163 V CB 1.400 32.888 31.823 -0.558 0.000 0.987 163 V HN 0.814 nan 8.190 nan 0.000 0.436 164 D N 3.672 124.017 120.400 -0.092 0.000 2.836 164 D HA -0.167 4.478 4.640 0.007 0.000 0.220 164 D C 1.417 177.686 176.300 -0.052 0.000 1.094 164 D CA 0.826 54.787 54.000 -0.065 0.000 0.820 164 D CB 0.633 41.400 40.800 -0.055 0.000 1.171 164 D HN 0.580 nan 8.370 nan 0.000 0.507 165 R N 3.083 123.569 120.500 -0.024 0.000 2.083 165 R HA -0.226 4.118 4.340 0.007 0.000 0.237 165 R C 1.503 177.808 176.300 0.008 0.000 1.137 165 R CA 1.618 57.718 56.100 0.001 0.000 0.951 165 R CB -0.099 30.204 30.300 0.005 0.000 0.851 165 R HN 0.549 nan 8.270 nan 0.000 0.434 166 N N 0.191 118.892 118.700 0.002 0.000 2.069 166 N HA -0.135 4.609 4.740 0.007 0.000 0.191 166 N C 1.775 177.303 175.510 0.030 0.000 1.031 166 N CA 1.941 55.000 53.050 0.015 0.000 0.852 166 N CB -0.431 38.061 38.487 0.008 0.000 1.018 166 N HN 0.176 nan 8.380 nan 0.000 0.423 167 S N 0.128 115.840 115.700 0.020 0.000 2.400 167 S HA -0.140 4.334 4.470 0.007 0.000 0.232 167 S C 2.270 176.933 174.600 0.105 0.000 1.025 167 S CA 0.843 59.076 58.200 0.055 0.000 0.993 167 S CB -0.568 62.643 63.200 0.019 0.000 0.808 167 S HN 0.530 nan 8.310 nan 0.000 0.478 168 c N 2.410 121.038 118.600 0.047 0.000 2.453 168 c HA -0.036 4.538 4.570 0.007 0.000 0.277 168 c C 2.518 176.683 174.090 0.124 0.000 1.262 168 c CA 0.824 57.206 56.329 0.087 0.000 1.718 168 c CB -1.042 41.480 42.510 0.021 0.000 2.031 168 c HN 0.539 nan 8.230 nan 0.000 0.480 169 K N 0.346 120.802 120.400 0.093 0.000 2.057 169 K HA -0.064 4.260 4.320 0.007 0.000 0.206 169 K C 1.927 178.584 176.600 0.096 0.000 1.050 169 K CA 1.247 57.593 56.287 0.098 0.000 0.935 169 K CB -0.429 32.114 32.500 0.071 0.000 0.715 169 K HN 0.495 nan 8.250 nan 0.000 0.439 170 L N 1.624 122.898 121.223 0.085 0.000 2.131 170 L HA -0.161 4.183 4.340 0.007 0.000 0.210 170 L C 2.573 179.497 176.870 0.090 0.000 1.092 170 L CA 1.290 56.175 54.840 0.075 0.000 0.759 170 L CB -0.451 41.647 42.059 0.065 0.000 0.903 170 L HN 0.268 nan 8.230 nan 0.000 0.435 171 S N -2.483 113.296 115.700 0.132 0.000 2.470 171 S HA -0.025 4.450 4.470 0.007 0.000 0.225 171 S C 1.120 175.786 174.600 0.110 0.000 1.006 171 S CA 0.065 58.340 58.200 0.125 0.000 0.934 171 S CB -0.051 63.278 63.200 0.216 0.000 0.778 171 S HN 0.258 nan 8.310 nan 0.000 0.517 172 S N 0.663 116.450 115.700 0.146 0.000 2.508 172 S HA 0.458 4.933 4.470 0.007 0.000 0.284 172 S C 0.865 175.564 174.600 0.165 0.000 1.192 172 S CA -0.618 57.707 58.200 0.208 0.000 1.070 172 S CB 1.242 64.616 63.200 0.290 0.000 1.004 172 S HN 0.330 nan 8.310 nan 0.000 0.493 173 S N 3.547 119.355 115.700 0.180 0.000 2.453 173 S HA 0.162 4.637 4.470 0.007 0.000 0.231 173 S C -0.051 174.400 174.600 -0.249 0.000 1.005 173 S CA 0.655 58.818 58.200 -0.062 0.000 0.949 173 S CB -0.261 62.850 63.200 -0.148 0.000 0.774 173 S HN 0.680 nan 8.310 nan 0.000 0.510 174 F N 0.320 120.325 119.950 0.092 0.000 2.541 174 F HA 0.518 5.033 4.527 -0.020 0.000 0.331 174 F C 0.204 176.074 175.800 0.116 0.000 1.057 174 F CA -1.426 56.597 58.000 0.039 0.000 0.975 174 F CB 0.668 39.589 39.000 -0.132 0.000 1.246 174 F HN -0.148 nan 8.300 nan 0.000 0.484 175 I N 3.563 124.286 120.570 0.254 0.000 2.533 175 I HA 0.045 4.220 4.170 0.007 0.000 0.284 175 I C -0.402 175.875 176.117 0.267 0.000 1.109 175 I CA 0.023 61.438 61.300 0.192 0.000 1.412 175 I CB 0.172 38.240 38.000 0.113 0.000 1.396 175 I HN 0.189 nan 8.210 nan 0.000 0.543 176 I N 6.590 127.299 120.570 0.231 0.000 2.297 176 I HA 0.157 4.331 4.170 0.007 0.000 0.291 176 I C 0.866 177.065 176.117 0.136 0.000 1.033 176 I CA -0.079 61.353 61.300 0.220 0.000 1.253 176 I CB 0.684 38.779 38.000 0.158 0.000 1.396 176 I HN 0.617 nan 8.210 nan 0.000 0.476 177 T N 3.081 117.710 114.554 0.124 0.000 2.849 177 T HA 0.244 4.598 4.350 0.007 0.000 0.276 177 T C 0.827 175.542 174.700 0.024 0.000 0.971 177 T CA -0.574 61.556 62.100 0.051 0.000 0.949 177 T CB 1.467 70.337 68.868 0.004 0.000 1.093 177 T HN 0.480 nan 8.240 nan 0.000 0.545 178 Q N 0.237 120.022 119.800 -0.026 0.000 2.472 178 Q HA 0.050 4.395 4.340 0.007 0.000 0.208 178 Q C 0.856 176.819 176.000 -0.061 0.000 0.958 178 Q CA 0.428 56.209 55.803 -0.037 0.000 0.932 178 Q CB -0.110 28.593 28.738 -0.058 0.000 1.007 178 Q HN 0.565 nan 8.270 nan 0.000 0.508 179 N N -0.075 118.574 118.700 -0.086 0.000 2.270 179 N HA 0.147 4.891 4.740 0.007 0.000 0.198 179 N C 0.041 175.624 175.510 0.121 0.000 1.117 179 N CA 0.312 53.339 53.050 -0.038 0.000 0.845 179 N CB 0.508 38.902 38.487 -0.155 0.000 0.980 179 N HN 0.245 nan 8.380 nan 0.000 0.486 180 M N 0.209 119.871 119.600 0.103 0.000 2.591 180 M HA 0.460 4.945 4.480 0.007 0.000 0.306 180 M C -1.021 175.375 176.300 0.160 0.000 1.190 180 M CA -1.055 54.302 55.300 0.094 0.000 0.889 180 M CB 2.445 35.094 32.600 0.081 0.000 1.728 180 M HN -0.068 nan 8.290 nan 0.000 0.458 181 F N -1.015 118.950 119.950 0.025 0.000 2.629 181 F HA 0.853 5.385 4.527 0.008 0.000 0.316 181 F C -1.376 174.428 175.800 0.007 0.000 1.081 181 F CA -1.157 56.845 58.000 0.004 0.000 0.954 181 F CB 0.916 39.919 39.000 0.006 0.000 1.337 181 F HN 0.481 nan 8.300 nan 0.000 0.474 182 c N 2.214 120.916 118.600 0.170 0.000 2.366 182 c HA 0.965 5.540 4.570 0.007 0.000 0.345 182 c C 0.123 174.294 174.090 0.135 0.000 1.209 182 c CA 0.159 56.516 56.329 0.047 0.000 2.050 182 c CB 0.409 42.880 42.510 -0.065 0.000 2.359 182 c HN 1.079 nan 8.230 nan 0.000 0.527 183 A N 2.146 125.029 122.820 0.105 0.000 2.594 183 A HA 0.945 5.269 4.320 0.007 0.000 0.295 183 A C -0.118 177.552 177.584 0.143 0.000 1.071 183 A CA 0.410 52.465 52.037 0.030 0.000 0.685 183 A CB 1.060 19.938 19.000 -0.203 0.000 1.285 183 A HN 2.257 nan 8.150 nan 0.000 0.405 184 G N -0.111 108.749 108.800 0.100 0.000 2.395 184 G HA2 0.250 4.214 3.960 0.007 0.000 0.201 184 G HA3 0.250 4.214 3.960 0.007 0.000 0.201 184 G C 1.179 176.215 174.900 0.227 0.000 1.206 184 G CA 0.826 46.026 45.100 0.166 0.000 1.210 184 G HN 2.296 nan 8.290 nan 0.000 0.557 185 T N -0.280 114.266 114.554 -0.012 0.000 2.812 185 T HA -0.288 4.066 4.350 0.007 0.000 0.261 185 T C 1.361 176.060 174.700 -0.002 0.000 1.031 185 T CA 2.512 64.600 62.100 -0.019 0.000 1.158 185 T CB -0.509 68.354 68.868 -0.008 0.000 0.836 185 T HN 0.966 nan 8.240 nan 0.000 0.488 186 K N 1.625 122.035 120.400 0.017 0.000 2.586 186 K HA -0.095 4.229 4.320 0.007 0.000 0.280 186 K C 0.075 176.685 176.600 0.016 0.000 0.972 186 K CA 0.345 56.645 56.287 0.021 0.000 1.040 186 K CB 0.262 32.781 32.500 0.033 0.000 0.870 186 K HN 0.260 nan 8.250 nan 0.000 0.497 187 Q N 4.003 123.812 119.800 0.015 0.000 3.150 187 Q HA 0.135 4.480 4.340 0.007 0.000 0.297 187 Q C -0.992 175.022 176.000 0.024 0.000 1.382 187 Q CA 0.388 56.200 55.803 0.015 0.000 1.059 187 Q CB 0.374 29.119 28.738 0.012 0.000 1.559 187 Q HN 0.532 nan 8.270 nan 0.000 0.548 188 E N 0.806 121.024 120.200 0.031 0.000 2.292 188 E HA 0.535 4.889 4.350 0.007 0.000 0.272 188 E C -1.291 175.338 176.600 0.048 0.000 0.881 188 E CA -0.548 55.875 56.400 0.038 0.000 0.754 188 E CB 1.998 31.721 29.700 0.038 0.000 1.201 188 E HN 0.095 nan 8.360 nan 0.000 0.425 189 D N 0.223 120.653 120.400 0.051 0.000 2.807 189 D HA 0.370 5.014 4.640 0.007 0.000 0.279 189 D C -1.538 174.796 176.300 0.057 0.000 1.247 189 D CA -0.332 53.705 54.000 0.061 0.000 0.749 189 D CB 1.230 42.053 40.800 0.038 0.000 1.264 189 D HN 0.463 nan 8.370 nan 0.000 0.421 190 A N 0.025 122.883 122.820 0.063 0.000 2.280 190 A HA 0.699 5.023 4.320 0.007 0.000 0.268 190 A C 0.167 177.753 177.584 0.003 0.000 1.111 190 A CA 0.010 52.070 52.037 0.037 0.000 0.814 190 A CB 0.548 19.563 19.000 0.025 0.000 1.093 190 A HN 0.715 nan 8.150 nan 0.000 0.498 191 c N -1.540 117.062 118.600 0.004 0.000 3.316 191 c HA 0.532 5.106 4.570 0.007 0.000 0.360 191 c C -0.214 173.883 174.090 0.011 0.000 1.560 191 c CA -0.489 55.840 56.329 -0.001 0.000 1.229 191 c CB 0.940 43.452 42.510 0.004 0.000 1.823 191 c HN 1.055 nan 8.230 nan 0.000 0.440 192 Q N 0.472 120.279 119.800 0.013 0.000 2.349 192 Q HA 0.384 4.728 4.340 0.007 0.000 0.287 192 Q C 1.143 177.174 176.000 0.052 0.000 1.044 192 Q CA 1.782 57.607 55.803 0.036 0.000 0.918 192 Q CB 0.386 29.140 28.738 0.027 0.000 1.242 192 Q HN 1.709 nan 8.270 nan 0.000 0.405 193 G N 3.564 112.413 108.800 0.081 0.000 2.253 193 G HA2 -0.257 3.708 3.960 0.007 0.000 0.251 193 G HA3 -0.257 3.708 3.960 0.007 0.000 0.251 193 G C 0.421 175.367 174.900 0.077 0.000 0.998 193 G CA 0.367 45.518 45.100 0.084 0.000 0.621 193 G HN 0.774 nan 8.290 nan 0.000 0.524 194 D N 0.818 121.258 120.400 0.068 0.000 2.271 194 D HA 0.170 4.814 4.640 0.007 0.000 0.206 194 D C 1.530 177.865 176.300 0.059 0.000 0.967 194 D CA 0.788 54.825 54.000 0.062 0.000 0.867 194 D CB -0.068 40.760 40.800 0.047 0.000 0.960 194 D HN 0.364 nan 8.370 nan 0.000 0.509 195 S N -0.560 115.191 115.700 0.085 0.000 2.571 195 S HA 0.218 4.692 4.470 0.007 0.000 0.298 195 S C 1.559 176.179 174.600 0.034 0.000 1.280 195 S CA 1.032 59.317 58.200 0.141 0.000 1.052 195 S CB 0.669 64.115 63.200 0.409 0.000 0.799 195 S HN 0.504 nan 8.310 nan 0.000 0.501 196 G N 1.978 110.787 108.800 0.016 0.000 2.253 196 G HA2 -0.211 3.753 3.960 0.007 0.000 0.251 196 G HA3 -0.211 3.753 3.960 0.007 0.000 0.251 196 G C 0.485 175.398 174.900 0.021 0.000 0.998 196 G CA 0.226 45.294 45.100 -0.055 0.000 0.621 196 G HN 1.136 nan 8.290 nan 0.000 0.524 197 G N 0.530 109.366 108.800 0.060 0.000 2.553 197 G HA2 0.595 4.560 3.960 0.007 0.000 0.278 197 G HA3 0.595 4.560 3.960 0.007 0.000 0.278 197 G C -2.371 172.627 174.900 0.164 0.000 1.349 197 G CA -0.380 44.783 45.100 0.105 0.000 1.037 197 G HN 0.322 nan 8.290 nan 0.000 0.508 198 P HA 0.190 nan 4.420 nan 0.000 0.284 198 P C -0.857 176.604 177.300 0.270 0.000 1.253 198 P CA -0.096 63.139 63.100 0.225 0.000 0.800 198 P CB 1.044 32.899 31.700 0.259 0.000 0.961 199 H N 2.855 122.026 119.070 0.168 0.000 2.727 199 H HA 0.473 5.035 4.556 0.010 0.000 0.330 199 H C -1.366 174.018 175.328 0.093 0.000 0.986 199 H CA -0.740 55.382 56.048 0.123 0.000 1.251 199 H CB 1.149 30.972 29.762 0.102 0.000 1.493 199 H HN 0.205 nan 8.280 nan 0.000 0.515 200 V N 2.684 122.521 119.914 -0.128 0.000 2.864 200 V HA 0.680 4.804 4.120 0.007 0.000 0.314 200 V C -0.328 175.731 176.094 -0.058 0.000 1.073 200 V CA -0.723 61.550 62.300 -0.045 0.000 0.956 200 V CB 1.875 33.591 31.823 -0.179 0.000 1.023 200 V HN 0.720 nan 8.190 nan 0.000 0.435 201 T N 3.061 117.668 114.554 0.089 0.000 2.807 201 T HA 0.512 4.867 4.350 0.007 0.000 0.279 201 T C -0.269 174.505 174.700 0.124 0.000 0.993 201 T CA -0.430 61.736 62.100 0.111 0.000 0.970 201 T CB 1.334 70.311 68.868 0.181 0.000 0.950 201 T HN 0.914 nan 8.240 nan 0.000 0.441 202 R N 2.537 123.040 120.500 0.005 0.000 2.340 202 R HA 0.452 4.797 4.340 0.007 0.000 0.300 202 R C -1.382 174.940 176.300 0.035 0.000 1.069 202 R CA -0.338 55.606 56.100 -0.260 0.000 0.984 202 R CB 0.317 30.380 30.300 -0.395 0.000 1.003 202 R HN 0.569 nan 8.270 nan 0.000 0.459 203 F N 4.656 124.601 119.950 -0.008 0.000 2.553 203 F HA 0.264 4.796 4.527 0.007 0.000 0.335 203 F C -0.536 175.323 175.800 0.098 0.000 1.148 203 F CA -0.695 57.376 58.000 0.118 0.000 0.963 203 F CB 1.052 40.246 39.000 0.324 0.000 1.217 203 F HN 0.652 nan 8.300 nan 0.000 0.441 204 K N 5.905 126.028 120.400 -0.461 0.000 3.730 204 K HA -0.259 4.066 4.320 0.007 0.000 0.276 204 K C -0.308 176.241 176.600 -0.085 0.000 0.904 204 K CA 1.166 57.291 56.287 -0.270 0.000 0.741 204 K CB -0.937 31.418 32.500 -0.241 0.000 1.542 204 K HN 0.860 nan 8.250 nan 0.000 0.446 205 D N -1.910 118.412 120.400 -0.131 0.000 3.077 205 D HA -0.144 4.500 4.640 0.007 0.000 0.217 205 D C -0.398 175.866 176.300 -0.059 0.000 1.162 205 D CA 2.019 55.976 54.000 -0.072 0.000 0.943 205 D CB -0.917 39.893 40.800 0.016 0.000 1.122 205 D HN 0.501 nan 8.370 nan 0.000 0.413 206 T N 0.215 114.694 114.554 -0.125 0.000 2.841 206 T HA 0.505 4.860 4.350 0.007 0.000 0.283 206 T C -0.309 174.129 174.700 -0.436 0.000 1.000 206 T CA -0.478 61.515 62.100 -0.178 0.000 0.977 206 T CB 1.293 70.082 68.868 -0.132 0.000 0.979 206 T HN -0.112 nan 8.240 nan 0.000 0.446 207 Y N 1.934 121.996 120.300 -0.396 0.000 2.335 207 Y HA 0.580 5.134 4.550 0.007 0.000 0.339 207 Y C -0.382 175.113 175.900 -0.676 0.000 0.987 207 Y CA -1.078 56.758 58.100 -0.440 0.000 1.140 207 Y CB 0.701 38.774 38.460 -0.645 0.000 1.173 207 Y HN 0.539 nan 8.280 nan 0.000 0.486 208 F N 1.481 121.390 119.950 -0.068 0.000 2.480 208 F HA 0.498 5.029 4.527 0.007 0.000 0.329 208 F C -0.202 175.572 175.800 -0.044 0.000 1.091 208 F CA -1.382 56.600 58.000 -0.031 0.000 0.972 208 F CB 1.224 40.277 39.000 0.090 0.000 1.150 208 F HN 0.047 nan 8.300 nan 0.000 0.467 209 V N 2.223 122.214 119.914 0.129 0.000 2.485 209 V HA 0.070 4.195 4.120 0.007 0.000 0.287 209 V C 0.684 176.913 176.094 0.224 0.000 1.022 209 V CA 0.893 63.270 62.300 0.128 0.000 1.067 209 V CB 0.391 32.289 31.823 0.125 0.000 0.967 209 V HN 1.058 nan 8.190 nan 0.000 0.479 210 T N 0.726 115.457 114.554 0.295 0.000 2.958 210 T HA 0.444 4.798 4.350 0.007 0.000 0.256 210 T C 0.599 175.543 174.700 0.406 0.000 0.983 210 T CA 0.406 62.696 62.100 0.317 0.000 0.924 210 T CB 0.815 69.896 68.868 0.355 0.000 1.136 210 T HN 0.917 nan 8.240 nan 0.000 0.506 211 G N 0.488 109.572 108.800 0.473 0.000 2.687 211 G HA2 0.705 4.669 3.960 0.007 0.000 0.291 211 G HA3 0.705 4.669 3.960 0.007 0.000 0.291 211 G C -2.061 173.045 174.900 0.343 0.000 1.420 211 G CA -0.985 44.377 45.100 0.436 0.000 0.796 211 G HN 0.315 nan 8.290 nan 0.000 0.485 212 I N 0.236 120.966 120.570 0.268 0.000 2.533 212 I HA 0.303 4.478 4.170 0.007 0.000 0.290 212 I C -0.142 176.068 176.117 0.154 0.000 1.056 212 I CA -1.094 60.326 61.300 0.201 0.000 1.057 212 I CB 2.482 40.545 38.000 0.105 0.000 1.240 212 I HN 0.168 nan 8.210 nan 0.000 0.423 213 V N 4.801 124.790 119.914 0.125 0.000 2.485 213 V HA 0.014 4.139 4.120 0.007 0.000 0.287 213 V C 0.774 176.814 176.094 -0.091 0.000 1.022 213 V CA 0.725 62.943 62.300 -0.137 0.000 1.067 213 V CB 0.904 32.707 31.823 -0.033 0.000 0.967 213 V HN 0.969 nan 8.190 nan 0.000 0.479 214 S N 5.159 120.698 115.700 -0.268 0.000 2.998 214 S HA 0.368 4.842 4.470 0.007 0.000 0.208 214 S C -0.056 174.597 174.600 0.089 0.000 0.876 214 S CA -0.018 58.216 58.200 0.058 0.000 0.836 214 S CB 0.493 63.714 63.200 0.034 0.000 0.817 214 S HN 0.860 nan 8.310 nan 0.000 0.631 215 W N -0.182 120.932 121.300 -0.310 0.000 2.959 215 W HA 0.654 5.330 4.660 0.027 0.000 0.358 215 W C -0.774 175.539 176.519 -0.343 0.000 1.228 215 W CA -0.720 56.392 57.345 -0.390 0.000 1.183 215 W CB 0.469 29.556 29.460 -0.622 0.000 1.467 215 W HN 0.558 nan 8.180 nan 0.000 0.578 216 G N 0.488 109.281 108.800 -0.011 0.000 2.733 216 G HA2 0.379 4.343 3.960 0.007 0.000 0.297 216 G HA3 0.379 4.343 3.960 0.007 0.000 0.297 216 G C -1.847 173.080 174.900 0.046 0.000 1.452 216 G CA -0.931 44.117 45.100 -0.087 0.000 0.940 216 G HN 0.408 nan 8.290 nan 0.000 0.547 217 E N 1.113 121.363 120.200 0.083 0.000 1.791 217 E HA 0.434 4.788 4.350 0.007 0.000 0.263 217 E C 1.029 177.643 176.600 0.023 0.000 1.213 217 E CA 0.876 57.320 56.400 0.074 0.000 0.991 217 E CB 0.482 30.276 29.700 0.158 0.000 1.068 217 E HN 1.370 nan 8.360 nan 0.000 0.417 221 A N 1.127 123.942 122.820 -0.009 0.000 2.945 221 A HA -0.259 4.065 4.320 0.007 0.000 0.263 221 A C 1.352 178.920 177.584 -0.026 0.000 1.293 221 A CA 2.124 54.156 52.037 -0.008 0.000 0.944 221 A CB -1.462 17.547 19.000 0.014 0.000 1.093 221 A HN 0.953 nan 8.150 nan 0.000 0.786 222 R N -1.239 119.238 120.500 -0.039 0.000 0.636 222 R HA 0.255 4.599 4.340 0.007 0.000 0.050 222 R C 2.126 178.376 176.300 -0.083 0.000 0.437 222 R CA 0.927 56.999 56.100 -0.046 0.000 2.156 222 R CB -0.745 29.532 30.300 -0.038 0.000 0.476 222 R HN 1.437 nan 8.270 nan 0.000 0.806 223 G N 0.936 109.617 108.800 -0.199 0.000 2.337 223 G HA2 -0.319 3.645 3.960 0.007 0.000 0.282 223 G HA3 -0.319 3.645 3.960 0.007 0.000 0.282 223 G C -0.055 174.641 174.900 -0.339 0.000 1.037 223 G CA 1.346 46.311 45.100 -0.225 0.000 0.677 223 G HN 0.188 nan 8.290 nan 0.000 0.559 224 K N -0.565 119.605 120.400 -0.383 0.000 2.259 224 K HA 0.637 4.961 4.320 0.007 0.000 0.252 224 K C -0.696 175.594 176.600 -0.517 0.000 0.936 224 K CA -0.731 55.348 56.287 -0.347 0.000 0.810 224 K CB 1.579 33.998 32.500 -0.135 0.000 1.143 224 K HN 0.183 nan 8.250 nan 0.000 0.427 225 Y N -0.998 119.273 120.300 -0.048 0.000 2.631 225 Y HA 0.492 5.044 4.550 0.004 0.000 0.328 225 Y C 1.228 177.043 175.900 -0.142 0.000 1.118 225 Y CA -0.983 57.081 58.100 -0.059 0.000 1.206 225 Y CB 0.994 39.434 38.460 -0.034 0.000 1.337 225 Y HN 0.662 nan 8.280 nan 0.000 0.515 226 G N 1.448 110.303 108.800 0.092 0.000 2.370 226 G HA2 0.468 4.432 3.960 0.007 0.000 0.272 226 G HA3 0.468 4.432 3.960 0.007 0.000 0.272 226 G C -0.857 173.869 174.900 -0.289 0.000 1.208 226 G CA -0.356 44.669 45.100 -0.125 0.000 0.856 226 G HN 0.315 nan 8.290 nan 0.000 0.500 227 I N 2.033 122.144 120.570 -0.764 0.000 2.354 227 I HA 0.349 4.524 4.170 0.007 0.000 0.292 227 I C -0.718 174.825 176.117 -0.955 0.000 0.989 227 I CA -1.255 59.502 61.300 -0.904 0.000 1.188 227 I CB 0.794 37.766 38.000 -1.714 0.000 1.342 227 I HN 0.392 nan 8.210 nan 0.000 0.457 228 Y N 2.839 122.658 120.300 -0.802 0.000 2.468 228 Y HA 0.359 4.914 4.550 0.008 0.000 0.342 228 Y C 0.926 176.497 175.900 -0.548 0.000 1.021 228 Y CA -0.878 56.748 58.100 -0.789 0.000 1.079 228 Y CB 1.729 39.335 38.460 -1.423 0.000 1.226 228 Y HN 0.421 nan 8.280 nan 0.000 0.460 229 T N 2.934 117.442 114.554 -0.076 0.000 2.853 229 T HA 0.022 4.376 4.350 0.007 0.000 0.298 229 T C 0.006 174.858 174.700 0.253 0.000 0.978 229 T CA -0.387 61.768 62.100 0.092 0.000 1.152 229 T CB 0.121 69.028 68.868 0.065 0.000 0.914 229 T HN 0.362 nan 8.240 nan 0.000 0.539 230 K N 3.904 124.534 120.400 0.384 0.000 2.220 230 K HA 0.185 4.509 4.320 0.007 0.000 0.283 230 K C 0.960 177.811 176.600 0.419 0.000 1.098 230 K CA -0.320 56.264 56.287 0.495 0.000 0.928 230 K CB 0.099 32.804 32.500 0.341 0.000 1.214 230 K HN 0.385 nan 8.250 nan 0.000 0.442 231 V N 2.968 123.122 119.914 0.400 0.000 2.594 231 V HA -0.254 3.870 4.120 0.007 0.000 0.253 231 V C 2.324 178.582 176.094 0.273 0.000 1.069 231 V CA 2.297 64.825 62.300 0.380 0.000 1.082 231 V CB -0.735 31.273 31.823 0.309 0.000 0.680 231 V HN 0.923 nan 8.190 nan 0.000 0.469 232 T N -0.959 113.682 114.554 0.146 0.000 2.803 232 T HA -0.177 4.178 4.350 0.007 0.000 0.269 232 T C 1.865 176.559 174.700 -0.011 0.000 1.052 232 T CA 1.402 63.534 62.100 0.054 0.000 1.136 232 T CB -0.491 68.362 68.868 -0.026 0.000 0.864 232 T HN 0.486 nan 8.240 nan 0.000 0.467 233 A N 0.292 123.043 122.820 -0.115 0.000 2.125 233 A HA 0.263 4.587 4.320 0.007 0.000 0.219 233 A C 1.398 178.643 177.584 -0.564 0.000 1.156 233 A CA 0.640 52.426 52.037 -0.418 0.000 0.671 233 A CB -0.758 17.836 19.000 -0.677 0.000 0.794 233 A HN 0.600 nan 8.150 nan 0.000 0.459 234 F N -1.575 118.457 119.950 0.137 0.000 2.724 234 F HA 0.327 4.855 4.527 0.001 0.000 0.310 234 F C 1.299 177.277 175.800 0.297 0.000 1.107 234 F CA -0.510 57.627 58.000 0.229 0.000 1.218 234 F CB -0.078 39.025 39.000 0.172 0.000 1.042 234 F HN 0.018 nan 8.300 nan 0.000 0.540 235 L N 0.049 121.460 121.223 0.312 0.000 2.042 235 L HA -0.233 4.111 4.340 0.007 0.000 0.210 235 L C 2.409 179.420 176.870 0.235 0.000 1.076 235 L CA 1.632 56.623 54.840 0.251 0.000 0.749 235 L CB -0.419 41.735 42.059 0.159 0.000 0.893 235 L HN 0.107 nan 8.230 nan 0.000 0.432 236 K N -1.116 119.416 120.400 0.221 0.000 2.148 236 K HA -0.222 4.102 4.320 0.007 0.000 0.204 236 K C 1.948 178.694 176.600 0.244 0.000 1.050 236 K CA 1.540 57.937 56.287 0.184 0.000 0.942 236 K CB -0.205 32.385 32.500 0.150 0.000 0.724 236 K HN 0.335 nan 8.250 nan 0.000 0.446 237 W N 1.570 122.983 121.300 0.189 0.000 2.381 237 W HA -0.108 4.562 4.660 0.016 0.000 0.301 237 W C 1.438 178.045 176.519 0.146 0.000 1.205 237 W CA 1.064 58.533 57.345 0.207 0.000 1.285 237 W CB -0.064 29.636 29.460 0.400 0.000 1.133 237 W HN -0.100 nan 8.180 nan 0.000 0.521 238 I N 0.716 121.548 120.570 0.437 0.000 2.142 238 I HA -0.339 3.836 4.170 0.007 0.000 0.240 238 I C 2.195 178.259 176.117 -0.088 0.000 1.078 238 I CA 1.851 63.257 61.300 0.177 0.000 1.343 238 I CB -0.764 37.417 38.000 0.302 0.000 1.046 238 I HN -0.098 nan 8.210 nan 0.000 0.405 239 D N 0.856 121.248 120.400 -0.013 0.000 2.106 239 D HA -0.194 4.450 4.640 0.007 0.000 0.191 239 D C 2.337 178.539 176.300 -0.162 0.000 0.997 239 D CA 1.405 55.361 54.000 -0.073 0.000 0.834 239 D CB -0.295 40.499 40.800 -0.010 0.000 0.956 239 D HN 0.273 nan 8.370 nan 0.000 0.448 240 R N 0.362 120.760 120.500 -0.170 0.000 2.091 240 R HA -0.058 4.286 4.340 0.007 0.000 0.238 240 R C 2.443 178.545 176.300 -0.331 0.000 1.136 240 R CA 1.336 57.304 56.100 -0.221 0.000 0.959 240 R CB -0.377 29.796 30.300 -0.212 0.000 0.856 240 R HN 0.076 nan 8.270 nan 0.000 0.437 241 S N 0.828 116.210 115.700 -0.530 0.000 2.419 241 S HA -0.053 4.422 4.470 0.007 0.000 0.233 241 S C 1.825 176.188 174.600 -0.395 0.000 1.016 241 S CA 1.164 59.033 58.200 -0.551 0.000 0.974 241 S CB 0.002 62.663 63.200 -0.897 0.000 0.786 241 S HN 0.288 nan 8.310 nan 0.000 0.492 242 M N 0.148 119.447 119.600 -0.501 0.000 2.541 242 M HA 0.144 4.629 4.480 0.007 0.000 0.252 242 M C 0.633 176.668 176.300 -0.443 0.000 1.125 242 M CA 0.621 55.407 55.300 -0.857 0.000 1.091 242 M CB 0.153 32.233 32.600 -0.866 0.000 1.420 242 M HN 0.055 nan 8.290 nan 0.000 0.486 243 K N 0.000 120.250 120.400 -0.250 0.000 2.780 243 K HA 0.000 4.324 4.320 0.007 0.000 0.191 243 K CA 0.000 56.206 56.287 -0.135 0.000 0.838 243 K CB 0.000 32.435 32.500 -0.108 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543