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 2w68_1_C DATA FIRST_RESID 22 DATA SEQUENCE AAMALFDYNA TGDTEFDSPA KQGWMQDNTN NGSGVLTNAD GMPAWLVQGI DATA SEQUENCE GGRAQWTYSL STNQHAQASS FGWRMTTEMK VLSGGMITNY YANGTQRVLP DATA SEQUENCE IISLDSSGNL VVEFEGQTGR TVLATGTAAT EYHKFELVFL PGSNPSASFY DATA SEQUENCE FDGKLIRDNI QPTASKQNMI VWGNGSSNTD GVAAYRDIKF EIQG 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.485 177.584 -0.165 0.000 1.274 22 A CA 0.000 51.946 52.037 -0.151 0.000 0.836 22 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 23 A N 3.035 125.717 122.820 -0.230 0.000 2.317 23 A HA 0.960 5.278 4.320 -0.002 0.000 0.327 23 A C -0.094 177.360 177.584 -0.217 0.000 1.178 23 A CA -0.208 51.714 52.037 -0.192 0.000 0.817 23 A CB 0.493 19.392 19.000 -0.168 0.000 1.189 23 A HN 1.761 nan 8.150 nan 0.000 0.489 24 M N 1.020 120.520 119.600 -0.167 0.000 2.569 24 M HA 0.809 5.288 4.480 -0.002 0.000 0.279 24 M C -0.576 175.629 176.300 -0.157 0.000 1.253 24 M CA -0.751 54.456 55.300 -0.155 0.000 0.867 24 M CB 2.100 34.616 32.600 -0.140 0.000 1.727 24 M HN 0.743 nan 8.290 nan 0.000 0.467 25 A N 1.854 124.581 122.820 -0.155 0.000 2.312 25 A HA 0.873 5.191 4.320 -0.002 0.000 0.326 25 A C -1.397 176.014 177.584 -0.289 0.000 1.172 25 A CA -0.680 51.210 52.037 -0.246 0.000 0.821 25 A CB 1.348 20.247 19.000 -0.167 0.000 1.166 25 A HN 0.785 nan 8.150 nan 0.000 0.493 26 L N 2.151 123.102 121.223 -0.453 0.000 2.356 26 L HA 0.771 5.110 4.340 -0.002 0.000 0.277 26 L C -1.785 174.714 176.870 -0.618 0.000 0.996 26 L CA -0.904 53.719 54.840 -0.361 0.000 0.822 26 L CB 0.690 42.613 42.059 -0.227 0.000 1.256 26 L HN 0.532 nan 8.230 nan 0.000 0.413 27 F N 4.397 124.267 119.950 -0.133 0.000 2.477 27 F HA 0.599 5.124 4.527 -0.003 0.000 0.335 27 F C -0.122 175.729 175.800 0.085 0.000 1.130 27 F CA -0.526 57.332 58.000 -0.237 0.000 0.948 27 F CB 1.680 40.382 39.000 -0.498 0.000 1.154 27 F HN 0.611 nan 8.300 nan 0.000 0.439 28 D N 1.310 121.905 120.400 0.325 0.000 2.664 28 D HA 0.400 5.039 4.640 -0.002 0.000 0.292 28 D C -1.990 174.713 176.300 0.671 0.000 1.214 28 D CA -0.808 53.462 54.000 0.451 0.000 0.932 28 D CB 1.715 42.614 40.800 0.166 0.000 1.420 28 D HN 0.360 nan 8.370 nan 0.000 0.471 29 Y N -0.072 120.343 120.300 0.192 0.000 2.362 29 Y HA 0.409 4.957 4.550 -0.003 0.000 0.326 29 Y C -1.730 174.120 175.900 -0.084 0.000 1.083 29 Y CA -0.700 57.411 58.100 0.019 0.000 1.073 29 Y CB 1.613 39.895 38.460 -0.296 0.000 1.211 29 Y HN 0.342 nan 8.280 nan 0.000 0.433 30 N N 5.154 123.488 118.700 -0.610 0.000 2.446 30 N HA 0.512 5.251 4.740 -0.002 0.000 0.265 30 N C -0.759 174.319 175.510 -0.720 0.000 0.975 30 N CA -0.539 52.228 53.050 -0.471 0.000 0.928 30 N CB 2.064 40.392 38.487 -0.265 0.000 1.160 30 N HN 0.754 nan 8.380 nan 0.000 0.495 31 A N 1.797 124.352 122.820 -0.442 0.000 2.524 31 A HA 0.339 4.657 4.320 -0.002 0.000 0.250 31 A C 0.513 178.056 177.584 -0.069 0.000 1.078 31 A CA 0.482 52.435 52.037 -0.139 0.000 0.761 31 A CB 0.072 19.233 19.000 0.269 0.000 1.012 31 A HN 0.580 nan 8.150 nan 0.000 0.500 32 T N 1.115 115.671 114.554 0.003 0.000 2.982 32 T HA 0.520 4.869 4.350 -0.002 0.000 0.321 32 T C 1.053 175.823 174.700 0.116 0.000 1.229 32 T CA 0.228 62.355 62.100 0.046 0.000 1.044 32 T CB 1.233 70.115 68.868 0.023 0.000 1.184 32 T HN 0.983 nan 8.240 nan 0.000 0.477 33 G N 1.377 110.236 108.800 0.098 0.000 2.494 33 G HA2 0.045 4.003 3.960 -0.002 0.000 0.216 33 G HA3 0.045 4.003 3.960 -0.002 0.000 0.216 33 G C 0.566 175.519 174.900 0.088 0.000 1.140 33 G CA -0.007 45.153 45.100 0.101 0.000 0.801 33 G HN 0.844 nan 8.290 nan 0.000 0.536 34 D N 1.330 121.779 120.400 0.081 0.000 4.812 34 D HA -0.096 4.542 4.640 -0.002 0.000 0.206 34 D C 1.626 177.951 176.300 0.042 0.000 1.283 34 D CA 0.624 54.667 54.000 0.072 0.000 0.795 34 D CB 0.332 41.210 40.800 0.129 0.000 1.274 34 D HN 0.106 nan 8.370 nan 0.000 0.710 35 T N 3.392 117.948 114.554 0.004 0.000 2.656 35 T HA -0.309 4.039 4.350 -0.002 0.000 0.262 35 T C 1.635 176.273 174.700 -0.102 0.000 1.070 35 T CA 1.851 63.934 62.100 -0.027 0.000 1.160 35 T CB -0.126 68.715 68.868 -0.045 0.000 0.855 35 T HN 0.578 nan 8.240 nan 0.000 0.456 36 E N -0.508 119.531 120.200 -0.269 0.000 2.150 36 E HA -0.078 4.270 4.350 -0.002 0.000 0.193 36 E C 0.520 176.742 176.600 -0.630 0.000 0.985 36 E CA 0.864 56.911 56.400 -0.588 0.000 0.814 36 E CB 0.036 29.126 29.700 -1.017 0.000 0.752 36 E HN 0.568 nan 8.360 nan 0.000 0.466 37 F N 0.308 120.275 119.950 0.028 0.000 2.805 37 F HA 0.136 4.662 4.527 -0.002 0.000 0.317 37 F C 0.367 176.195 175.800 0.047 0.000 1.146 37 F CA -0.538 57.476 58.000 0.022 0.000 1.265 37 F CB 0.573 39.563 39.000 -0.018 0.000 0.992 37 F HN -0.068 nan 8.300 nan 0.000 0.511 38 D N -0.574 119.940 120.400 0.190 0.000 2.324 38 D HA 0.059 4.698 4.640 -0.002 0.000 0.235 38 D C 0.510 177.002 176.300 0.319 0.000 1.095 38 D CA 0.378 54.514 54.000 0.228 0.000 0.871 38 D CB -0.067 40.840 40.800 0.179 0.000 0.906 38 D HN 0.165 nan 8.370 nan 0.000 0.522 39 S N -1.791 114.047 115.700 0.231 0.000 2.579 39 S HA 0.538 5.006 4.470 -0.002 0.000 0.272 39 S C -2.424 172.113 174.600 -0.104 0.000 1.141 39 S CA -1.292 56.916 58.200 0.013 0.000 0.843 39 S CB 2.213 65.412 63.200 -0.002 0.000 1.122 39 S HN -0.308 nan 8.310 nan 0.000 0.468 40 P HA -0.089 nan 4.420 nan 0.000 0.215 40 P C 1.687 178.770 177.300 -0.361 0.000 1.157 40 P CA 2.513 65.101 63.100 -0.854 0.000 0.874 40 P CB -0.231 29.828 31.700 -2.736 0.000 0.790 41 A N 0.195 122.771 122.820 -0.406 0.000 1.958 41 A HA -0.250 4.069 4.320 -0.002 0.000 0.221 41 A C 1.926 179.558 177.584 0.080 0.000 1.178 41 A CA 1.831 53.899 52.037 0.051 0.000 0.642 41 A CB -1.069 18.050 19.000 0.199 0.000 0.816 41 A HN 0.171 nan 8.150 nan 0.000 0.453 42 K N -0.425 120.029 120.400 0.091 0.000 2.486 42 K HA -0.020 4.298 4.320 -0.002 0.000 0.194 42 K C 0.853 177.616 176.600 0.271 0.000 1.033 42 K CA 0.686 57.072 56.287 0.165 0.000 1.004 42 K CB 0.038 32.639 32.500 0.168 0.000 0.798 42 K HN 0.675 nan 8.250 nan 0.000 0.495 43 Q N -0.619 119.332 119.800 0.251 0.000 2.159 43 Q HA 0.146 4.485 4.340 -0.002 0.000 0.217 43 Q C 0.452 176.606 176.000 0.257 0.000 0.818 43 Q CA 0.153 56.125 55.803 0.283 0.000 1.008 43 Q CB 1.274 30.217 28.738 0.342 0.000 1.148 43 Q HN 0.455 nan 8.270 nan 0.000 0.491 44 G N 0.229 109.098 108.800 0.116 0.000 2.218 44 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.216 44 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.216 44 G C -0.382 174.194 174.900 -0.541 0.000 0.994 44 G CA -0.632 44.382 45.100 -0.144 0.000 0.637 44 G HN 0.230 nan 8.290 nan 0.000 0.505 45 W N 0.383 121.524 121.300 -0.265 0.000 2.161 45 W HA 0.772 5.430 4.660 -0.003 0.000 0.344 45 W C 0.576 177.064 176.519 -0.052 0.000 1.262 45 W CA -0.666 56.526 57.345 -0.255 0.000 1.270 45 W CB 0.555 29.970 29.460 -0.076 0.000 1.126 45 W HN 0.096 nan 8.180 nan 0.000 0.598 46 M N 2.853 122.587 119.600 0.225 0.000 2.066 46 M HA 0.157 4.636 4.480 -0.002 0.000 0.340 46 M C -0.148 176.191 176.300 0.065 0.000 1.053 46 M CA -0.656 54.707 55.300 0.105 0.000 0.983 46 M CB 0.655 33.235 32.600 -0.033 0.000 1.520 46 M HN 0.389 nan 8.290 nan 0.000 0.428 47 Q N 2.667 122.417 119.800 -0.084 0.000 2.286 47 Q HA 0.020 4.358 4.340 -0.002 0.000 0.290 47 Q C -1.020 174.711 176.000 -0.447 0.000 1.049 47 Q CA 0.942 56.331 55.803 -0.690 0.000 0.923 47 Q CB 0.459 28.824 28.738 -0.622 0.000 1.183 47 Q HN 0.739 nan 8.270 nan 0.000 0.383 48 D N 3.773 123.857 120.400 -0.527 0.000 2.846 48 D HA 0.222 4.860 4.640 -0.002 0.000 0.279 48 D C -1.216 174.902 176.300 -0.303 0.000 1.222 48 D CA -0.412 53.397 54.000 -0.317 0.000 0.769 48 D CB 0.024 40.683 40.800 -0.235 0.000 1.299 48 D HN 0.377 nan 8.370 nan 0.000 0.537 49 N N 0.068 118.600 118.700 -0.281 0.000 2.485 49 N HA 0.598 5.336 4.740 -0.002 0.000 0.280 49 N C -0.262 175.164 175.510 -0.140 0.000 1.205 49 N CA -0.316 52.603 53.050 -0.219 0.000 0.959 49 N CB 1.560 39.913 38.487 -0.222 0.000 1.206 49 N HN 0.335 nan 8.380 nan 0.000 0.545 50 T N -1.981 112.508 114.554 -0.107 0.000 2.912 50 T HA 0.481 4.829 4.350 -0.002 0.000 0.299 50 T C 0.249 174.912 174.700 -0.062 0.000 1.052 50 T CA -0.720 61.334 62.100 -0.076 0.000 0.996 50 T CB 1.749 70.579 68.868 -0.063 0.000 1.070 50 T HN 0.529 nan 8.240 nan 0.000 0.465 51 N N 2.604 121.273 118.700 -0.050 0.000 1.222 51 N HA -0.261 4.478 4.740 -0.002 0.000 0.134 51 N C 0.749 176.236 175.510 -0.039 0.000 0.787 51 N CA 1.552 54.579 53.050 -0.039 0.000 0.929 51 N CB -1.437 37.030 38.487 -0.034 0.000 1.170 51 N HN 0.748 nan 8.380 nan 0.000 0.541 52 N N 1.737 120.417 118.700 -0.033 0.000 2.453 52 N HA 0.050 4.789 4.740 -0.002 0.000 0.183 52 N C 0.950 176.440 175.510 -0.034 0.000 1.041 52 N CA 1.197 54.230 53.050 -0.029 0.000 0.900 52 N CB -0.610 37.864 38.487 -0.023 0.000 0.961 52 N HN 0.602 nan 8.380 nan 0.000 0.443 53 G N -0.186 108.587 108.800 -0.046 0.000 2.340 53 G HA2 0.339 4.297 3.960 -0.002 0.000 0.245 53 G HA3 0.339 4.297 3.960 -0.002 0.000 0.245 53 G C 0.102 174.967 174.900 -0.057 0.000 1.294 53 G CA 0.022 45.090 45.100 -0.053 0.000 0.896 53 G HN 0.220 nan 8.290 nan 0.000 0.522 54 S N 0.610 116.292 115.700 -0.031 0.000 3.121 54 S HA 0.929 5.398 4.470 -0.002 0.000 0.324 54 S C -0.075 174.566 174.600 0.068 0.000 1.192 54 S CA 0.222 58.422 58.200 -0.000 0.000 0.937 54 S CB 1.270 64.476 63.200 0.010 0.000 1.336 54 S HN 1.709 nan 8.310 nan 0.000 0.664 55 G N -0.527 108.355 108.800 0.137 0.000 2.576 55 G HA2 0.613 4.572 3.960 -0.002 0.000 0.290 55 G HA3 0.613 4.572 3.960 -0.002 0.000 0.290 55 G C -2.061 172.607 174.900 -0.387 0.000 1.442 55 G CA -0.070 45.040 45.100 0.017 0.000 0.792 55 G HN 1.101 nan 8.290 nan 0.000 0.491 56 V N 0.402 119.573 119.914 -1.239 0.000 3.167 56 V HA 0.473 4.592 4.120 -0.002 0.000 0.293 56 V C -0.948 174.479 176.094 -1.111 0.000 1.379 56 V CA -0.897 60.739 62.300 -1.107 0.000 1.019 56 V CB 2.188 33.783 31.823 -0.380 0.000 1.115 56 V HN 0.879 nan 8.190 nan 0.000 0.442 57 L N 2.637 123.551 121.223 -0.515 0.000 2.417 57 L HA 0.652 4.991 4.340 -0.002 0.000 0.268 57 L C -0.050 176.806 176.870 -0.023 0.000 1.158 57 L CA 1.021 55.838 54.840 -0.038 0.000 0.819 57 L CB 1.352 43.560 42.059 0.249 0.000 1.112 57 L HN 0.891 nan 8.230 nan 0.000 0.458 58 T N 4.049 118.637 114.554 0.057 0.000 2.933 58 T HA 0.418 4.766 4.350 -0.002 0.000 0.305 58 T C -0.920 173.831 174.700 0.084 0.000 1.092 58 T CA -0.589 61.538 62.100 0.046 0.000 1.008 58 T CB 1.446 70.337 68.868 0.038 0.000 1.102 58 T HN 0.647 nan 8.240 nan 0.000 0.469 59 N N 0.719 119.457 118.700 0.064 0.000 2.321 59 N HA 0.817 5.555 4.740 -0.002 0.000 0.299 59 N C 0.011 175.557 175.510 0.060 0.000 1.048 59 N CA -0.433 52.655 53.050 0.064 0.000 0.836 59 N CB 1.993 40.510 38.487 0.049 0.000 1.269 59 N HN 0.740 nan 8.380 nan 0.000 0.486 60 A N 0.701 123.563 122.820 0.069 0.000 1.905 60 A HA 0.214 4.532 4.320 -0.002 0.000 0.173 60 A C -0.972 176.652 177.584 0.067 0.000 1.379 60 A CA -0.462 51.616 52.037 0.070 0.000 2.322 60 A CB -0.181 18.874 19.000 0.092 0.000 2.641 60 A HN 0.633 nan 8.150 nan 0.000 1.109 61 D N 1.619 122.080 120.400 0.102 0.000 2.987 61 D HA 0.191 4.829 4.640 -0.002 0.000 0.219 61 D C 1.233 177.561 176.300 0.047 0.000 1.028 61 D CA 1.466 55.530 54.000 0.106 0.000 1.573 61 D CB -0.849 40.097 40.800 0.242 0.000 1.168 61 D HN 1.218 nan 8.370 nan 0.000 0.465 62 G N 0.657 109.475 108.800 0.029 0.000 2.900 62 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.223 62 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.223 62 G C 0.340 175.244 174.900 0.007 0.000 1.293 62 G CA 0.553 45.657 45.100 0.007 0.000 0.792 62 G HN 0.545 nan 8.290 nan 0.000 0.527 63 M N -1.124 118.478 119.600 0.004 0.000 2.880 63 M HA 0.650 5.129 4.480 -0.002 0.000 0.269 63 M C -3.130 173.183 176.300 0.022 0.000 1.248 63 M CA -2.128 53.174 55.300 0.002 0.000 0.821 63 M CB 1.587 34.170 32.600 -0.028 0.000 1.650 63 M HN 0.024 nan 8.290 nan 0.000 0.479 64 P HA 0.400 nan 4.420 nan 0.000 0.269 64 P C -1.203 176.176 177.300 0.132 0.000 1.209 64 P CA 0.072 63.224 63.100 0.087 0.000 0.776 64 P CB 0.751 32.499 31.700 0.081 0.000 0.876 65 A N 2.608 125.560 122.820 0.220 0.000 2.565 65 A HA 0.359 4.678 4.320 -0.002 0.000 0.298 65 A C -1.765 176.065 177.584 0.409 0.000 1.062 65 A CA -0.716 51.519 52.037 0.329 0.000 0.723 65 A CB 0.941 20.137 19.000 0.328 0.000 1.282 65 A HN 0.620 nan 8.150 nan 0.000 0.400 66 W N 4.513 126.031 121.300 0.364 0.000 2.335 66 W HA 0.515 5.174 4.660 -0.002 0.000 0.306 66 W C -1.499 175.242 176.519 0.370 0.000 1.216 66 W CA -0.434 57.107 57.345 0.326 0.000 1.237 66 W CB 1.296 30.897 29.460 0.234 0.000 1.243 66 W HN 0.673 nan 8.180 nan 0.000 0.493 67 L N 8.117 129.157 121.223 -0.305 0.000 2.260 67 L HA 0.309 4.647 4.340 -0.002 0.000 0.289 67 L C -0.830 175.971 176.870 -0.115 0.000 1.057 67 L CA -0.222 54.553 54.840 -0.107 0.000 0.811 67 L CB 1.161 43.129 42.059 -0.151 0.000 1.184 67 L HN 0.134 nan 8.230 nan 0.000 0.429 68 V N 5.570 125.627 119.914 0.239 0.000 2.368 68 V HA 0.298 4.416 4.120 -0.002 0.000 0.266 68 V C -0.036 176.135 176.094 0.128 0.000 1.045 68 V CA -0.506 61.968 62.300 0.290 0.000 0.899 68 V CB 0.904 33.005 31.823 0.463 0.000 1.006 68 V HN 0.850 nan 8.190 nan 0.000 0.470 69 Q N 4.513 124.348 119.800 0.057 0.000 2.398 69 Q HA 0.506 4.844 4.340 -0.002 0.000 0.251 69 Q C 0.413 176.421 176.000 0.014 0.000 0.999 69 Q CA -0.057 55.757 55.803 0.018 0.000 0.874 69 Q CB 1.170 29.897 28.738 -0.018 0.000 1.215 69 Q HN 0.672 nan 8.270 nan 0.000 0.470 70 G N 4.504 113.315 108.800 0.019 0.000 3.863 70 G HA2 0.245 4.204 3.960 -0.002 0.000 0.290 70 G HA3 0.245 4.204 3.960 -0.002 0.000 0.290 70 G C -0.188 174.711 174.900 -0.003 0.000 1.018 70 G CA -0.322 44.780 45.100 0.004 0.000 0.824 70 G HN 0.629 nan 8.290 nan 0.000 0.507 71 I N 1.415 121.983 120.570 -0.004 0.000 2.436 71 I HA 0.356 4.524 4.170 -0.002 0.000 0.289 71 I C 1.396 177.505 176.117 -0.014 0.000 1.083 71 I CA 1.123 62.418 61.300 -0.008 0.000 1.372 71 I CB 1.048 39.044 38.000 -0.007 0.000 1.408 71 I HN 0.271 nan 8.210 nan 0.000 0.516 72 G N 3.774 112.565 108.800 -0.016 0.000 2.144 72 G HA2 0.016 3.974 3.960 -0.002 0.000 0.218 72 G HA3 0.016 3.974 3.960 -0.002 0.000 0.218 72 G C 0.230 175.115 174.900 -0.025 0.000 0.988 72 G CA -0.328 44.761 45.100 -0.019 0.000 0.659 72 G HN 1.297 nan 8.290 nan 0.000 0.522 73 G N -1.398 107.385 108.800 -0.028 0.000 2.341 73 G HA2 0.543 4.502 3.960 -0.002 0.000 0.293 73 G HA3 0.543 4.502 3.960 -0.002 0.000 0.293 73 G C -0.756 174.117 174.900 -0.044 0.000 1.298 73 G CA 0.091 45.169 45.100 -0.037 0.000 0.868 73 G HN 0.830 nan 8.290 nan 0.000 0.540 74 R N -0.069 120.395 120.500 -0.059 0.000 2.390 74 R HA 0.663 5.001 4.340 -0.002 0.000 0.291 74 R C -0.159 176.074 176.300 -0.112 0.000 1.070 74 R CA 0.283 56.339 56.100 -0.073 0.000 1.014 74 R CB 0.900 31.153 30.300 -0.078 0.000 1.007 74 R HN 1.262 nan 8.270 nan 0.000 0.466 75 A N 5.280 128.029 122.820 -0.119 0.000 2.411 75 A HA 0.363 4.682 4.320 -0.002 0.000 0.285 75 A C -1.323 176.102 177.584 -0.266 0.000 1.129 75 A CA -0.674 51.248 52.037 -0.191 0.000 0.736 75 A CB 1.197 20.140 19.000 -0.095 0.000 1.186 75 A HN 0.854 nan 8.150 nan 0.000 0.445 76 Q N 1.043 120.549 119.800 -0.489 0.000 2.633 76 Q HA 0.659 4.997 4.340 -0.002 0.000 0.289 76 Q C -1.955 173.477 176.000 -0.946 0.000 0.940 76 Q CA -0.868 54.575 55.803 -0.600 0.000 0.785 76 Q CB 1.148 29.698 28.738 -0.314 0.000 1.467 76 Q HN 0.604 nan 8.270 nan 0.000 0.401 77 W N 0.920 121.707 121.300 -0.856 0.000 2.761 77 W HA 0.687 5.346 4.660 -0.003 0.000 0.340 77 W C -0.550 175.771 176.519 -0.331 0.000 1.072 77 W CA -0.324 56.586 57.345 -0.725 0.000 1.215 77 W CB 2.494 31.157 29.460 -1.328 0.000 1.420 77 W HN 0.799 nan 8.180 nan 0.000 0.519 78 T N -1.059 113.652 114.554 0.262 0.000 2.906 78 T HA 0.656 5.005 4.350 -0.002 0.000 0.295 78 T C -1.943 172.916 174.700 0.265 0.000 1.075 78 T CA -0.807 61.451 62.100 0.263 0.000 1.005 78 T CB 2.197 71.083 68.868 0.031 0.000 1.136 78 T HN 0.288 nan 8.240 nan 0.000 0.498 79 Y N 0.411 120.690 120.300 -0.034 0.000 2.361 79 Y HA 0.592 5.141 4.550 -0.002 0.000 0.328 79 Y C -0.016 175.678 175.900 -0.343 0.000 1.044 79 Y CA -0.774 57.116 58.100 -0.350 0.000 1.085 79 Y CB 2.393 40.353 38.460 -0.834 0.000 1.194 79 Y HN 0.935 nan 8.280 nan 0.000 0.438 80 S N 4.674 120.381 115.700 0.011 0.000 2.603 80 S HA 0.649 5.118 4.470 -0.002 0.000 0.268 80 S C -0.618 173.910 174.600 -0.121 0.000 1.317 80 S CA -0.452 57.730 58.200 -0.030 0.000 1.012 80 S CB 0.450 63.656 63.200 0.010 0.000 0.926 80 S HN 0.496 nan 8.310 nan 0.000 0.539 81 L N 1.413 122.555 121.223 -0.135 0.000 2.333 81 L HA 0.514 4.852 4.340 -0.002 0.000 0.263 81 L C 0.355 177.142 176.870 -0.138 0.000 1.014 81 L CA -0.844 53.818 54.840 -0.297 0.000 0.820 81 L CB 2.162 43.797 42.059 -0.707 0.000 1.352 81 L HN 0.741 nan 8.230 nan 0.000 0.421 82 S N -1.259 114.383 115.700 -0.096 0.000 2.603 82 S HA 0.156 4.624 4.470 -0.002 0.000 0.268 82 S C 0.895 175.531 174.600 0.059 0.000 1.317 82 S CA -0.132 58.078 58.200 0.017 0.000 1.012 82 S CB 1.338 64.559 63.200 0.034 0.000 0.926 82 S HN 0.703 nan 8.310 nan 0.000 0.539 83 T N 1.541 116.190 114.554 0.158 0.000 2.951 83 T HA -0.084 4.265 4.350 -0.002 0.000 0.268 83 T C 1.372 176.181 174.700 0.180 0.000 1.073 83 T CA 1.047 63.289 62.100 0.238 0.000 1.134 83 T CB -0.633 68.337 68.868 0.170 0.000 0.884 83 T HN 0.751 nan 8.240 nan 0.000 0.479 84 N N 1.944 120.713 118.700 0.113 0.000 2.309 84 N HA -0.070 4.669 4.740 -0.002 0.000 0.182 84 N C 1.810 177.381 175.510 0.100 0.000 1.018 84 N CA 0.769 53.877 53.050 0.097 0.000 0.876 84 N CB -0.354 38.170 38.487 0.062 0.000 0.972 84 N HN 0.524 nan 8.380 nan 0.000 0.434 85 Q N -0.128 119.713 119.800 0.069 0.000 2.089 85 Q HA 0.014 4.352 4.340 -0.002 0.000 0.195 85 Q C 1.697 177.763 176.000 0.111 0.000 0.963 85 Q CA 0.650 56.481 55.803 0.047 0.000 0.834 85 Q CB -0.121 28.602 28.738 -0.025 0.000 0.906 85 Q HN 0.459 nan 8.270 nan 0.000 0.452 86 H N 0.384 119.566 119.070 0.186 0.000 2.321 86 H HA -0.182 4.373 4.556 -0.003 0.000 0.295 86 H C 2.001 177.490 175.328 0.269 0.000 1.102 86 H CA 1.785 57.989 56.048 0.261 0.000 1.266 86 H CB -0.293 29.581 29.762 0.186 0.000 1.363 86 H HN 0.353 nan 8.280 nan 0.000 0.492 87 A N 0.995 124.006 122.820 0.320 0.000 1.929 87 A HA -0.121 4.198 4.320 -0.002 0.000 0.216 87 A C 2.384 180.125 177.584 0.261 0.000 1.176 87 A CA 0.978 53.171 52.037 0.260 0.000 0.628 87 A CB -0.190 18.924 19.000 0.190 0.000 0.816 87 A HN 0.312 nan 8.150 nan 0.000 0.444 88 Q N -0.437 119.501 119.800 0.230 0.000 2.167 88 Q HA -0.100 4.238 4.340 -0.002 0.000 0.202 88 Q C 2.417 178.609 176.000 0.320 0.000 0.970 88 Q CA 1.192 57.128 55.803 0.222 0.000 0.855 88 Q CB -0.487 28.328 28.738 0.128 0.000 0.911 88 Q HN 0.659 nan 8.270 nan 0.000 0.438 89 A N 1.427 124.487 122.820 0.399 0.000 1.849 89 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 89 A C 2.393 180.408 177.584 0.718 0.000 1.202 89 A CA 2.521 54.947 52.037 0.648 0.000 0.629 89 A CB -0.832 18.625 19.000 0.760 0.000 0.834 89 A HN 0.489 nan 8.150 nan 0.000 0.447 90 S N -0.090 115.983 115.700 0.623 0.000 2.402 90 S HA -0.145 4.324 4.470 -0.002 0.000 0.229 90 S C 2.084 176.839 174.600 0.259 0.000 1.021 90 S CA 1.355 59.859 58.200 0.506 0.000 0.974 90 S CB -0.796 62.674 63.200 0.450 0.000 0.800 90 S HN 0.796 nan 8.310 nan 0.000 0.484 91 S N 1.669 117.526 115.700 0.261 0.000 2.462 91 S HA -0.099 4.369 4.470 -0.002 0.000 0.219 91 S C 1.432 176.149 174.600 0.195 0.000 1.048 91 S CA 1.215 59.545 58.200 0.217 0.000 1.119 91 S CB -0.850 62.514 63.200 0.273 0.000 1.100 91 S HN 0.487 nan 8.310 nan 0.000 0.411 92 F N 1.422 121.416 119.950 0.073 0.000 2.569 92 F HA 0.361 4.887 4.527 -0.001 0.000 0.295 92 F C 1.439 177.247 175.800 0.013 0.000 1.115 92 F CA 0.800 58.818 58.000 0.030 0.000 1.450 92 F CB 0.465 39.487 39.000 0.037 0.000 1.107 92 F HN 0.751 nan 8.300 nan 0.000 0.563 93 G N -0.473 108.478 108.800 0.251 0.000 2.525 93 G HA2 -0.077 3.881 3.960 -0.002 0.000 0.685 93 G HA3 -0.077 3.881 3.960 -0.002 0.000 0.685 93 G C -1.496 173.592 174.900 0.314 0.000 1.290 93 G CA -0.536 44.654 45.100 0.150 0.000 0.915 93 G HN 0.313 nan 8.290 nan 0.000 0.548 94 W N -0.782 120.678 121.300 0.267 0.000 3.074 94 W HA 0.820 5.479 4.660 -0.001 0.000 0.332 94 W C -0.507 176.069 176.519 0.095 0.000 1.253 94 W CA -0.865 56.516 57.345 0.060 0.000 1.180 94 W CB 1.408 30.847 29.460 -0.034 0.000 1.445 94 W HN 1.329 nan 8.180 nan 0.000 0.573 95 R N 1.680 122.394 120.500 0.357 0.000 2.626 95 R HA 0.759 5.098 4.340 -0.002 0.000 0.274 95 R C -2.041 174.511 176.300 0.420 0.000 1.031 95 R CA -1.043 55.310 56.100 0.421 0.000 0.898 95 R CB 2.593 33.014 30.300 0.202 0.000 1.222 95 R HN 0.628 nan 8.270 nan 0.000 0.455 96 M N 2.649 122.615 119.600 0.610 0.000 2.149 96 M HA 0.317 4.796 4.480 -0.002 0.000 0.342 96 M C -1.172 175.349 176.300 0.370 0.000 1.068 96 M CA -0.151 55.478 55.300 0.547 0.000 0.991 96 M CB 2.113 35.090 32.600 0.629 0.000 1.596 96 M HN 0.779 nan 8.290 nan 0.000 0.439 97 T N 3.025 117.744 114.554 0.275 0.000 2.771 97 T HA 0.608 4.956 4.350 -0.002 0.000 0.281 97 T C -0.530 174.296 174.700 0.211 0.000 0.982 97 T CA -0.596 61.632 62.100 0.213 0.000 0.978 97 T CB 1.031 69.978 68.868 0.132 0.000 0.930 97 T HN 0.719 nan 8.240 nan 0.000 0.447 98 T N 0.696 115.410 114.554 0.267 0.000 2.886 98 T HA 0.571 4.920 4.350 -0.002 0.000 0.292 98 T C -0.843 174.058 174.700 0.335 0.000 1.012 98 T CA -0.958 61.306 62.100 0.275 0.000 0.982 98 T CB 2.002 71.067 68.868 0.329 0.000 1.018 98 T HN 0.495 nan 8.240 nan 0.000 0.451 99 E N 3.571 123.925 120.200 0.255 0.000 2.133 99 E HA 0.576 4.924 4.350 -0.002 0.000 0.274 99 E C -0.739 176.074 176.600 0.355 0.000 0.930 99 E CA -0.747 55.814 56.400 0.268 0.000 0.770 99 E CB 0.936 30.705 29.700 0.115 0.000 1.104 99 E HN 0.844 nan 8.360 nan 0.000 0.403 100 M N 2.409 122.284 119.600 0.460 0.000 2.471 100 M HA 0.447 4.926 4.480 -0.002 0.000 0.284 100 M C -1.850 174.535 176.300 0.142 0.000 1.203 100 M CA -1.012 54.445 55.300 0.263 0.000 0.915 100 M CB 2.126 34.586 32.600 -0.234 0.000 1.734 100 M HN 0.121 nan 8.290 nan 0.000 0.485 101 K N 2.262 122.415 120.400 -0.412 0.000 2.185 101 K HA 0.697 5.015 4.320 -0.002 0.000 0.269 101 K C -1.703 174.753 176.600 -0.240 0.000 0.987 101 K CA -0.693 55.267 56.287 -0.546 0.000 0.865 101 K CB 1.835 33.563 32.500 -1.287 0.000 1.090 101 K HN 0.703 nan 8.250 nan 0.000 0.450 102 V N 6.796 126.667 119.914 -0.071 0.000 2.394 102 V HA 0.172 4.291 4.120 -0.002 0.000 0.282 102 V C 0.855 176.927 176.094 -0.037 0.000 1.031 102 V CA -0.463 61.815 62.300 -0.038 0.000 0.881 102 V CB 1.281 33.119 31.823 0.025 0.000 0.982 102 V HN 0.846 nan 8.190 nan 0.000 0.451 103 L N 3.056 124.257 121.223 -0.037 0.000 2.298 103 L HA 0.317 4.656 4.340 -0.002 0.000 0.209 103 L C 0.876 177.741 176.870 -0.010 0.000 1.084 103 L CA 0.827 55.650 54.840 -0.029 0.000 0.816 103 L CB 0.412 42.454 42.059 -0.028 0.000 0.967 103 L HN 0.727 nan 8.230 nan 0.000 0.460 104 S N -1.456 114.242 115.700 -0.003 0.000 2.606 104 S HA 0.520 4.989 4.470 -0.002 0.000 0.290 104 S C -0.382 174.219 174.600 0.003 0.000 1.103 104 S CA -0.108 58.093 58.200 0.000 0.000 0.870 104 S CB 0.755 63.955 63.200 -0.001 0.000 1.077 104 S HN 0.561 nan 8.310 nan 0.000 0.448 105 G N 2.253 111.053 108.800 -0.001 0.000 2.527 105 G HA2 0.355 4.314 3.960 -0.002 0.000 0.227 105 G HA3 0.355 4.314 3.960 -0.002 0.000 0.227 105 G C 0.311 175.207 174.900 -0.007 0.000 1.291 105 G CA 0.024 45.122 45.100 -0.004 0.000 0.904 105 G HN 1.938 nan 8.290 nan 0.000 0.577 106 G N -3.543 105.252 108.800 -0.009 0.000 3.021 106 G HA2 0.627 4.586 3.960 -0.002 0.000 0.290 106 G HA3 0.627 4.586 3.960 -0.002 0.000 0.290 106 G C 0.462 175.356 174.900 -0.010 0.000 1.291 106 G CA 0.427 45.516 45.100 -0.018 0.000 0.834 106 G HN 1.663 nan 8.290 nan 0.000 0.564 107 M N -0.397 119.188 119.600 -0.024 0.000 2.206 107 M HA -0.129 4.350 4.480 -0.002 0.000 0.197 107 M C -0.387 175.925 176.300 0.021 0.000 0.375 107 M CA 0.377 55.668 55.300 -0.015 0.000 0.410 107 M CB -1.823 30.769 32.600 -0.014 0.000 1.204 107 M HN 0.273 nan 8.290 nan 0.000 0.932 108 I N 1.200 121.782 120.570 0.019 0.000 2.291 108 I HA 0.246 4.415 4.170 -0.002 0.000 0.292 108 I C 0.925 177.097 176.117 0.092 0.000 1.064 108 I CA 0.205 61.549 61.300 0.074 0.000 1.269 108 I CB 0.778 38.804 38.000 0.043 0.000 1.418 108 I HN 0.352 nan 8.210 nan 0.000 0.485 109 T N 2.880 117.543 114.554 0.181 0.000 2.977 109 T HA 0.477 4.825 4.350 -0.002 0.000 0.346 109 T C -0.282 174.674 174.700 0.426 0.000 1.140 109 T CA -0.922 61.328 62.100 0.250 0.000 1.040 109 T CB 0.538 69.542 68.868 0.227 0.000 1.046 109 T HN 0.364 nan 8.240 nan 0.000 0.494 110 N N 3.742 122.691 118.700 0.414 0.000 2.479 110 N HA 0.545 5.284 4.740 -0.002 0.000 0.261 110 N C -0.958 174.835 175.510 0.472 0.000 0.979 110 N CA -0.502 52.795 53.050 0.412 0.000 0.930 110 N CB 1.742 40.449 38.487 0.368 0.000 1.172 110 N HN 0.874 nan 8.380 nan 0.000 0.499 111 Y N -0.372 120.045 120.300 0.195 0.000 2.871 111 Y HA 0.641 5.190 4.550 -0.003 0.000 0.331 111 Y C -2.146 173.788 175.900 0.056 0.000 1.378 111 Y CA -1.427 56.776 58.100 0.171 0.000 1.079 111 Y CB 0.989 39.535 38.460 0.143 0.000 1.441 111 Y HN 0.286 nan 8.280 nan 0.000 0.446 112 Y N 1.512 121.750 120.300 -0.103 0.000 2.421 112 Y HA 0.876 5.425 4.550 -0.003 0.000 0.339 112 Y C -1.629 174.205 175.900 -0.111 0.000 0.996 112 Y CA -1.699 56.140 58.100 -0.435 0.000 1.046 112 Y CB 1.821 39.729 38.460 -0.920 0.000 1.226 112 Y HN 1.085 nan 8.280 nan 0.000 0.445 113 A N 4.500 127.156 122.820 -0.273 0.000 2.374 113 A HA 0.478 4.796 4.320 -0.002 0.000 0.305 113 A C -0.707 176.639 177.584 -0.395 0.000 1.053 113 A CA -0.588 51.263 52.037 -0.311 0.000 0.726 113 A CB 0.571 19.582 19.000 0.018 0.000 1.229 113 A HN 0.850 nan 8.150 nan 0.000 0.431 114 N N 1.310 119.725 118.700 -0.476 0.000 2.214 114 N HA 0.357 5.096 4.740 -0.002 0.000 0.214 114 N C 0.899 176.142 175.510 -0.445 0.000 1.132 114 N CA 0.720 53.531 53.050 -0.398 0.000 0.856 114 N CB 0.866 39.197 38.487 -0.259 0.000 1.020 114 N HN 1.586 nan 8.380 nan 0.000 0.509 115 G N -1.727 106.915 108.800 -0.262 0.000 2.213 115 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.236 115 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.236 115 G C 0.853 175.675 174.900 -0.130 0.000 0.991 115 G CA 0.558 45.544 45.100 -0.191 0.000 0.629 115 G HN 0.429 nan 8.290 nan 0.000 0.517 116 T N -0.508 113.967 114.554 -0.132 0.000 3.048 116 T HA 0.389 4.738 4.350 -0.002 0.000 0.254 116 T C 0.435 175.100 174.700 -0.060 0.000 0.942 116 T CA 1.671 63.725 62.100 -0.077 0.000 0.931 116 T CB 0.324 69.159 68.868 -0.056 0.000 1.220 116 T HN 1.049 nan 8.240 nan 0.000 0.503 117 Q N 0.567 120.315 119.800 -0.087 0.000 2.633 117 Q HA 0.631 4.969 4.340 -0.002 0.000 0.289 117 Q C -1.422 174.506 176.000 -0.120 0.000 0.940 117 Q CA -1.309 54.454 55.803 -0.066 0.000 0.785 117 Q CB 1.903 30.627 28.738 -0.024 0.000 1.467 117 Q HN 0.268 nan 8.270 nan 0.000 0.401 118 R N -0.709 119.747 120.500 -0.074 0.000 2.781 118 R HA 0.812 5.150 4.340 -0.002 0.000 0.269 118 R C -1.724 174.589 176.300 0.021 0.000 1.025 118 R CA -0.945 55.119 56.100 -0.061 0.000 0.914 118 R CB 1.699 32.003 30.300 0.007 0.000 1.236 118 R HN 0.375 nan 8.270 nan 0.000 0.465 119 V N 2.174 122.162 119.914 0.125 0.000 2.409 119 V HA 0.349 4.467 4.120 -0.002 0.000 0.290 119 V C -1.228 175.022 176.094 0.259 0.000 1.017 119 V CA -0.752 61.671 62.300 0.206 0.000 0.841 119 V CB 1.280 33.292 31.823 0.316 0.000 1.003 119 V HN 0.613 nan 8.190 nan 0.000 0.426 120 L N 9.024 130.329 121.223 0.137 0.000 2.301 120 L HA 0.729 5.068 4.340 -0.002 0.000 0.278 120 L C -2.618 174.294 176.870 0.071 0.000 1.022 120 L CA -1.872 52.966 54.840 -0.003 0.000 0.854 120 L CB 1.475 43.350 42.059 -0.305 0.000 1.226 120 L HN 0.337 nan 8.230 nan 0.000 0.429 121 P HA 0.378 nan 4.420 nan 0.000 0.278 121 P C -0.919 176.243 177.300 -0.230 0.000 1.238 121 P CA 0.005 62.966 63.100 -0.232 0.000 0.794 121 P CB 1.005 32.618 31.700 -0.145 0.000 0.955 122 I N 3.281 123.630 120.570 -0.369 0.000 2.382 122 I HA 0.374 4.543 4.170 -0.002 0.000 0.285 122 I C 0.148 176.113 176.117 -0.254 0.000 1.007 122 I CA -0.627 60.534 61.300 -0.232 0.000 1.142 122 I CB 0.929 38.811 38.000 -0.196 0.000 1.289 122 I HN 0.112 nan 8.210 nan 0.000 0.453 123 I N 5.593 126.061 120.570 -0.170 0.000 2.488 123 I HA 0.531 4.699 4.170 -0.002 0.000 0.299 123 I C 0.133 176.200 176.117 -0.083 0.000 0.984 123 I CA -0.020 61.195 61.300 -0.142 0.000 1.250 123 I CB 1.739 39.658 38.000 -0.134 0.000 1.389 123 I HN 0.663 nan 8.210 nan 0.000 0.488 124 S N 5.051 120.711 115.700 -0.066 0.000 2.552 124 S HA 0.559 5.028 4.470 -0.002 0.000 0.272 124 S C -1.128 173.457 174.600 -0.024 0.000 1.150 124 S CA -1.048 57.128 58.200 -0.039 0.000 0.849 124 S CB 1.073 64.243 63.200 -0.050 0.000 1.113 124 S HN 0.436 nan 8.310 nan 0.000 0.458 125 L N 2.694 123.911 121.223 -0.009 0.000 2.265 125 L HA 0.444 4.783 4.340 -0.002 0.000 0.288 125 L C -0.003 176.861 176.870 -0.010 0.000 1.058 125 L CA -0.592 54.247 54.840 -0.002 0.000 0.809 125 L CB 0.800 42.864 42.059 0.009 0.000 1.179 125 L HN 0.882 nan 8.230 nan 0.000 0.429 126 D N 1.002 121.394 120.400 -0.014 0.000 2.433 126 D HA 0.073 4.712 4.640 -0.002 0.000 0.255 126 D C 1.103 177.398 176.300 -0.009 0.000 1.226 126 D CA -0.407 53.583 54.000 -0.016 0.000 1.015 126 D CB 0.678 41.465 40.800 -0.021 0.000 1.091 126 D HN 0.446 nan 8.370 nan 0.000 0.527 127 S N -0.494 115.200 115.700 -0.010 0.000 2.402 127 S HA -0.191 4.277 4.470 -0.002 0.000 0.233 127 S C 1.546 176.144 174.600 -0.003 0.000 1.030 127 S CA 1.122 59.318 58.200 -0.007 0.000 1.003 127 S CB -0.695 62.501 63.200 -0.008 0.000 0.813 127 S HN 0.455 nan 8.310 nan 0.000 0.477 128 S N 0.855 116.553 115.700 -0.003 0.000 2.671 128 S HA 0.463 4.931 4.470 -0.002 0.000 0.220 128 S C 1.255 175.858 174.600 0.005 0.000 0.951 128 S CA 0.177 58.377 58.200 0.000 0.000 0.932 128 S CB -0.182 63.018 63.200 -0.001 0.000 0.777 128 S HN 0.980 nan 8.310 nan 0.000 0.508 129 G N 2.649 111.452 108.800 0.005 0.000 2.273 129 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.280 129 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.280 129 G C -0.473 174.437 174.900 0.017 0.000 1.047 129 G CA -0.390 44.717 45.100 0.013 0.000 0.869 129 G HN 0.469 nan 8.290 nan 0.000 0.502 130 N N -0.436 118.268 118.700 0.007 0.000 2.456 130 N HA 0.500 5.239 4.740 -0.002 0.000 0.288 130 N C -0.072 175.436 175.510 -0.004 0.000 1.059 130 N CA -0.771 52.280 53.050 0.002 0.000 0.946 130 N CB 1.698 40.178 38.487 -0.011 0.000 1.150 130 N HN 0.184 nan 8.380 nan 0.000 0.479 131 L N 3.163 124.385 121.223 -0.001 0.000 2.361 131 L HA 0.302 4.641 4.340 -0.002 0.000 0.278 131 L C -0.271 176.557 176.870 -0.070 0.000 1.113 131 L CA -0.267 54.569 54.840 -0.007 0.000 0.849 131 L CB 0.125 42.201 42.059 0.027 0.000 1.155 131 L HN 0.395 nan 8.230 nan 0.000 0.452 132 V N 3.732 123.603 119.914 -0.071 0.000 3.074 132 V HA 0.856 4.974 4.120 -0.002 0.000 0.314 132 V C -0.997 175.003 176.094 -0.157 0.000 1.117 132 V CA -0.877 61.355 62.300 -0.113 0.000 1.014 132 V CB 1.913 33.679 31.823 -0.095 0.000 1.057 132 V HN 0.548 nan 8.190 nan 0.000 0.438 133 V N 1.369 121.141 119.914 -0.238 0.000 2.760 133 V HA 0.692 4.811 4.120 -0.002 0.000 0.309 133 V C -0.558 175.220 176.094 -0.527 0.000 1.077 133 V CA -0.098 61.942 62.300 -0.434 0.000 0.910 133 V CB 2.003 33.449 31.823 -0.629 0.000 1.008 133 V HN 1.172 nan 8.190 nan 0.000 0.424 134 E N 4.478 124.320 120.200 -0.598 0.000 2.264 134 E HA 0.642 4.991 4.350 -0.002 0.000 0.260 134 E C -1.817 174.275 176.600 -0.846 0.000 0.961 134 E CA -0.545 55.549 56.400 -0.510 0.000 0.834 134 E CB 2.574 32.120 29.700 -0.256 0.000 1.230 134 E HN 0.583 nan 8.360 nan 0.000 0.412 135 F N 0.642 120.515 119.950 -0.128 0.000 2.547 135 F HA 0.189 4.716 4.527 -0.001 0.000 0.316 135 F C 0.158 175.910 175.800 -0.080 0.000 1.121 135 F CA -0.920 57.014 58.000 -0.110 0.000 0.911 135 F CB 1.782 40.720 39.000 -0.103 0.000 1.179 135 F HN 0.363 nan 8.300 nan 0.000 0.443 136 E N 1.749 121.999 120.200 0.083 0.000 2.366 136 E HA 0.394 4.743 4.350 -0.002 0.000 0.266 136 E C 0.962 177.595 176.600 0.055 0.000 1.015 136 E CA 1.011 57.425 56.400 0.023 0.000 0.906 136 E CB 0.396 30.076 29.700 -0.033 0.000 0.979 136 E HN 0.922 nan 8.360 nan 0.000 0.443 137 G N 3.714 112.535 108.800 0.034 0.000 2.253 137 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.209 137 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.209 137 G C -0.039 174.880 174.900 0.032 0.000 0.997 137 G CA 0.027 45.144 45.100 0.029 0.000 0.640 137 G HN 0.559 nan 8.290 nan 0.000 0.496 138 Q N 0.348 120.180 119.800 0.054 0.000 2.377 138 Q HA 0.623 4.962 4.340 -0.002 0.000 0.271 138 Q C -0.604 175.417 176.000 0.036 0.000 1.077 138 Q CA -0.166 55.666 55.803 0.048 0.000 0.820 138 Q CB 2.375 31.158 28.738 0.076 0.000 1.347 138 Q HN 0.317 nan 8.270 nan 0.000 0.444 139 T N -0.708 113.858 114.554 0.019 0.000 2.786 139 T HA 0.802 5.150 4.350 -0.002 0.000 0.283 139 T C -0.238 174.463 174.700 0.003 0.000 0.992 139 T CA -0.028 62.074 62.100 0.004 0.000 0.954 139 T CB 0.919 69.784 68.868 -0.006 0.000 0.934 139 T HN 0.860 nan 8.240 nan 0.000 0.440 140 G N 3.604 112.400 108.800 -0.007 0.000 2.329 140 G HA2 0.340 4.299 3.960 -0.002 0.000 0.308 140 G HA3 0.340 4.299 3.960 -0.002 0.000 0.308 140 G C -1.654 173.231 174.900 -0.026 0.000 1.587 140 G CA -1.179 43.915 45.100 -0.010 0.000 0.978 140 G HN 0.850 nan 8.290 nan 0.000 0.685 141 R N 0.261 120.739 120.500 -0.038 0.000 2.637 141 R HA 0.769 5.108 4.340 -0.002 0.000 0.291 141 R C -0.961 175.309 176.300 -0.050 0.000 0.963 141 R CA -0.799 55.260 56.100 -0.068 0.000 0.901 141 R CB 2.025 32.280 30.300 -0.075 0.000 1.160 141 R HN 0.455 nan 8.270 nan 0.000 0.457 142 T N 1.502 116.015 114.554 -0.068 0.000 2.797 142 T HA 0.233 4.582 4.350 -0.002 0.000 0.279 142 T C 0.321 174.974 174.700 -0.079 0.000 0.991 142 T CA -0.669 61.404 62.100 -0.046 0.000 0.979 142 T CB 1.876 70.741 68.868 -0.005 0.000 0.943 142 T HN 0.220 nan 8.240 nan 0.000 0.444 143 V N 4.670 124.546 119.914 -0.064 0.000 2.637 143 V HA 0.148 4.267 4.120 -0.002 0.000 0.296 143 V C 1.056 177.073 176.094 -0.128 0.000 1.046 143 V CA 0.177 62.429 62.300 -0.080 0.000 1.066 143 V CB 0.643 32.438 31.823 -0.047 0.000 0.968 143 V HN 0.835 nan 8.190 nan 0.000 0.483 144 L N 3.268 124.363 121.223 -0.214 0.000 2.445 144 L HA 0.553 4.892 4.340 -0.002 0.000 0.207 144 L C 0.793 177.469 176.870 -0.323 0.000 1.053 144 L CA 0.842 55.409 54.840 -0.455 0.000 0.841 144 L CB 0.237 41.764 42.059 -0.887 0.000 1.074 144 L HN 0.756 nan 8.230 nan 0.000 0.479 145 A N -0.535 122.191 122.820 -0.157 0.000 2.594 145 A HA 0.637 4.955 4.320 -0.002 0.000 0.295 145 A C -0.574 177.027 177.584 0.029 0.000 1.071 145 A CA -0.253 51.793 52.037 0.016 0.000 0.685 145 A CB 1.290 20.361 19.000 0.118 0.000 1.285 145 A HN 0.085 nan 8.150 nan 0.000 0.405 146 T N -1.396 113.192 114.554 0.057 0.000 2.883 146 T HA 0.845 5.194 4.350 -0.002 0.000 0.284 146 T C 1.006 175.743 174.700 0.062 0.000 1.041 146 T CA 0.322 62.450 62.100 0.046 0.000 1.007 146 T CB 0.939 69.826 68.868 0.031 0.000 1.220 146 T HN 2.656 nan 8.240 nan 0.000 0.552 147 G N 0.898 109.726 108.800 0.047 0.000 2.594 147 G HA2 -0.370 3.588 3.960 -0.002 0.000 0.297 147 G HA3 -0.370 3.588 3.960 -0.002 0.000 0.297 147 G C 1.183 176.117 174.900 0.057 0.000 1.273 147 G CA 1.989 47.116 45.100 0.045 0.000 0.974 147 G HN 1.982 nan 8.290 nan 0.000 0.552 148 T N -1.413 113.174 114.554 0.054 0.000 2.867 148 T HA 0.246 4.595 4.350 -0.002 0.000 0.268 148 T C 2.648 177.396 174.700 0.080 0.000 1.057 148 T CA 2.661 64.794 62.100 0.055 0.000 1.136 148 T CB -0.528 68.365 68.868 0.042 0.000 0.874 148 T HN 1.939 nan 8.240 nan 0.000 0.466 149 A N 1.550 124.432 122.820 0.104 0.000 1.978 149 A HA 0.300 4.619 4.320 -0.002 0.000 0.220 149 A C 2.749 180.491 177.584 0.263 0.000 1.170 149 A CA 1.759 53.898 52.037 0.170 0.000 0.636 149 A CB -1.321 17.788 19.000 0.181 0.000 0.810 149 A HN 0.860 nan 8.150 nan 0.000 0.448 150 A N -0.600 122.334 122.820 0.190 0.000 2.121 150 A HA 0.034 4.352 4.320 -0.002 0.000 0.218 150 A C 1.819 179.516 177.584 0.189 0.000 1.154 150 A CA 1.767 53.924 52.037 0.199 0.000 0.679 150 A CB -0.782 18.281 19.000 0.105 0.000 0.795 150 A HN 0.553 nan 8.150 nan 0.000 0.458 151 T N -1.096 113.535 114.554 0.127 0.000 3.186 151 T HA 0.295 4.643 4.350 -0.002 0.000 0.257 151 T C 0.277 174.980 174.700 0.004 0.000 1.029 151 T CA -0.213 61.922 62.100 0.059 0.000 0.916 151 T CB 0.193 69.076 68.868 0.026 0.000 1.041 151 T HN 0.537 nan 8.240 nan 0.000 0.562 152 E N 0.325 120.543 120.200 0.030 0.000 2.254 152 E HA 0.466 4.814 4.350 -0.002 0.000 0.258 152 E C -1.001 175.456 176.600 -0.239 0.000 1.033 152 E CA -1.047 55.282 56.400 -0.118 0.000 0.893 152 E CB 0.845 30.454 29.700 -0.153 0.000 1.204 152 E HN 0.279 nan 8.360 nan 0.000 0.425 153 Y N 0.798 120.949 120.300 -0.248 0.000 2.336 153 Y HA 0.138 4.686 4.550 -0.003 0.000 0.331 153 Y C 0.551 176.098 175.900 -0.588 0.000 1.211 153 Y CA 0.553 58.524 58.100 -0.215 0.000 1.346 153 Y CB 0.571 38.955 38.460 -0.126 0.000 1.271 153 Y HN 0.321 nan 8.280 nan 0.000 0.538 154 H N 0.488 119.597 119.070 0.065 0.000 2.977 154 H HA 0.310 4.865 4.556 -0.002 0.000 0.350 154 H C -1.283 173.874 175.328 -0.285 0.000 1.238 154 H CA -1.293 54.580 56.048 -0.292 0.000 1.124 154 H CB 2.136 31.479 29.762 -0.698 0.000 1.866 154 H HN 0.354 nan 8.280 nan 0.000 0.550 155 K N 1.334 121.572 120.400 -0.269 0.000 2.240 155 K HA 0.380 4.699 4.320 -0.002 0.000 0.271 155 K C -1.671 174.792 176.600 -0.228 0.000 1.018 155 K CA -0.181 56.026 56.287 -0.133 0.000 0.874 155 K CB 0.261 32.703 32.500 -0.096 0.000 1.098 155 K HN 0.232 nan 8.250 nan 0.000 0.458 156 F N 2.464 122.466 119.950 0.087 0.000 2.443 156 F HA 0.389 4.915 4.527 -0.003 0.000 0.335 156 F C 0.055 175.854 175.800 -0.002 0.000 1.104 156 F CA -0.504 57.510 58.000 0.024 0.000 1.013 156 F CB 1.946 41.013 39.000 0.112 0.000 1.136 156 F HN 0.462 nan 8.300 nan 0.000 0.470 157 E N 3.149 123.401 120.200 0.086 0.000 2.224 157 E HA 0.399 4.748 4.350 -0.002 0.000 0.265 157 E C -1.583 175.135 176.600 0.197 0.000 0.878 157 E CA -1.012 55.486 56.400 0.163 0.000 0.759 157 E CB 2.718 32.489 29.700 0.119 0.000 1.164 157 E HN 0.365 nan 8.360 nan 0.000 0.414 158 L N 4.454 125.892 121.223 0.359 0.000 2.277 158 L HA 0.324 4.663 4.340 -0.002 0.000 0.284 158 L C -1.382 175.734 176.870 0.411 0.000 1.028 158 L CA -0.639 54.496 54.840 0.491 0.000 0.835 158 L CB 1.170 43.648 42.059 0.698 0.000 1.215 158 L HN 0.268 nan 8.230 nan 0.000 0.425 159 V N 5.480 125.567 119.914 0.289 0.000 2.370 159 V HA 0.307 4.425 4.120 -0.002 0.000 0.279 159 V C -0.206 175.866 176.094 -0.036 0.000 1.029 159 V CA -0.513 61.860 62.300 0.123 0.000 0.870 159 V CB 1.059 32.991 31.823 0.183 0.000 0.984 159 V HN 0.555 nan 8.190 nan 0.000 0.451 160 F N 6.390 125.954 119.950 -0.644 0.000 2.404 160 F HA 0.560 5.086 4.527 -0.001 0.000 0.358 160 F C -0.165 175.417 175.800 -0.364 0.000 1.120 160 F CA -1.380 56.185 58.000 -0.726 0.000 1.144 160 F CB 0.775 38.801 39.000 -1.623 0.000 1.133 160 F HN 0.308 nan 8.300 nan 0.000 0.495 161 L N 9.124 130.141 121.223 -0.342 0.000 2.255 161 L HA 0.415 4.753 4.340 -0.002 0.000 0.289 161 L C -2.092 174.453 176.870 -0.541 0.000 1.046 161 L CA -1.727 52.910 54.840 -0.338 0.000 0.816 161 L CB 0.654 42.615 42.059 -0.163 0.000 1.197 161 L HN 0.471 nan 8.230 nan 0.000 0.427 162 P HA 0.676 nan 4.420 nan 0.000 0.278 162 P C 0.094 177.216 177.300 -0.295 0.000 1.266 162 P CA -0.166 62.614 63.100 -0.533 0.000 0.807 162 P CB 1.903 33.380 31.700 -0.372 0.000 1.094 163 G N -0.368 108.306 108.800 -0.211 0.000 2.260 163 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.250 163 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.250 163 G C 0.643 175.507 174.900 -0.060 0.000 1.340 163 G CA 0.267 45.298 45.100 -0.115 0.000 1.056 163 G HN 0.573 nan 8.290 nan 0.000 0.471 164 S N -0.770 114.903 115.700 -0.044 0.000 2.470 164 S HA 0.155 4.624 4.470 -0.002 0.000 0.225 164 S C 0.863 175.459 174.600 -0.007 0.000 1.006 164 S CA 1.607 59.797 58.200 -0.015 0.000 0.934 164 S CB 0.073 63.265 63.200 -0.013 0.000 0.778 164 S HN 1.116 nan 8.310 nan 0.000 0.517 165 N N 2.826 121.514 118.700 -0.021 0.000 2.841 165 N HA 0.413 5.151 4.740 -0.002 0.000 0.257 165 N C -3.114 172.385 175.510 -0.019 0.000 1.396 165 N CA -1.871 51.174 53.050 -0.008 0.000 0.823 165 N CB 1.020 39.501 38.487 -0.010 0.000 1.162 165 N HN 0.189 nan 8.380 nan 0.000 0.503 166 P HA 0.191 nan 4.420 nan 0.000 0.276 166 P C -0.586 176.760 177.300 0.077 0.000 1.235 166 P CA -0.078 62.991 63.100 -0.051 0.000 0.772 166 P CB 1.253 32.971 31.700 0.029 0.000 0.871 167 S N 1.720 117.431 115.700 0.017 0.000 2.667 167 S HA 0.868 5.336 4.470 -0.002 0.000 0.292 167 S C -0.932 173.800 174.600 0.219 0.000 1.126 167 S CA -0.717 57.557 58.200 0.123 0.000 0.881 167 S CB 1.838 65.053 63.200 0.025 0.000 1.132 167 S HN 0.624 nan 8.310 nan 0.000 0.492 168 A N 0.698 123.644 122.820 0.210 0.000 2.350 168 A HA 0.914 5.233 4.320 -0.002 0.000 0.318 168 A C -0.218 177.406 177.584 0.067 0.000 1.132 168 A CA -0.604 51.546 52.037 0.188 0.000 0.811 168 A CB 1.561 20.683 19.000 0.203 0.000 1.313 168 A HN 1.576 nan 8.150 nan 0.000 0.454 169 S N -0.155 115.603 115.700 0.097 0.000 2.564 169 S HA 0.760 5.229 4.470 -0.002 0.000 0.274 169 S C -1.689 172.999 174.600 0.146 0.000 1.124 169 S CA -0.403 57.821 58.200 0.041 0.000 0.869 169 S CB 1.172 64.381 63.200 0.016 0.000 1.105 169 S HN 1.178 nan 8.310 nan 0.000 0.472 170 F N 3.775 123.619 119.950 -0.177 0.000 2.507 170 F HA 0.715 5.240 4.527 -0.003 0.000 0.328 170 F C -1.834 173.913 175.800 -0.087 0.000 1.136 170 F CA -0.526 57.507 58.000 0.055 0.000 0.930 170 F CB 1.137 40.262 39.000 0.209 0.000 1.166 170 F HN 0.676 nan 8.300 nan 0.000 0.436 171 Y N 5.351 125.556 120.300 -0.158 0.000 2.509 171 Y HA 0.572 5.120 4.550 -0.003 0.000 0.341 171 Y C -1.180 174.663 175.900 -0.096 0.000 1.038 171 Y CA -1.350 56.724 58.100 -0.043 0.000 1.089 171 Y CB 1.816 40.268 38.460 -0.014 0.000 1.241 171 Y HN 0.494 nan 8.280 nan 0.000 0.468 172 F N 3.481 123.444 119.950 0.023 0.000 2.716 172 F HA 0.381 4.906 4.527 -0.003 0.000 0.354 172 F C -0.632 175.125 175.800 -0.072 0.000 1.168 172 F CA -1.249 56.677 58.000 -0.123 0.000 1.045 172 F CB 0.673 39.651 39.000 -0.038 0.000 1.311 172 F HN 0.684 nan 8.300 nan 0.000 0.477 173 D N 4.554 124.674 120.400 -0.467 0.000 2.737 173 D HA -0.179 4.459 4.640 -0.002 0.000 0.238 173 D C 0.979 177.210 176.300 -0.114 0.000 1.157 173 D CA 1.540 55.350 54.000 -0.317 0.000 0.694 173 D CB -0.993 39.568 40.800 -0.398 0.000 1.021 173 D HN 1.295 nan 8.370 nan 0.000 0.420 174 G N 0.572 109.347 108.800 -0.042 0.000 2.350 174 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.298 174 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.298 174 G C 0.052 175.030 174.900 0.129 0.000 1.037 174 G CA 0.950 46.054 45.100 0.007 0.000 1.074 174 G HN 0.672 nan 8.290 nan 0.000 0.511 175 K N -0.051 120.517 120.400 0.280 0.000 2.656 175 K HA 0.566 4.884 4.320 -0.002 0.000 0.253 175 K C -0.210 176.556 176.600 0.276 0.000 1.002 175 K CA -1.165 55.280 56.287 0.264 0.000 0.880 175 K CB 0.807 33.405 32.500 0.163 0.000 1.232 175 K HN 0.626 nan 8.250 nan 0.000 0.456 176 L N 5.419 126.751 121.223 0.181 0.000 2.615 176 L HA 0.061 4.399 4.340 -0.002 0.000 0.284 176 L C 0.082 176.928 176.870 -0.039 0.000 1.237 176 L CA 0.744 55.458 54.840 -0.210 0.000 0.905 176 L CB 0.111 42.082 42.059 -0.147 0.000 1.149 176 L HN 0.851 nan 8.230 nan 0.000 0.499 177 I N 2.901 123.455 120.570 -0.027 0.000 3.971 177 I HA 0.274 4.443 4.170 -0.002 0.000 0.303 177 I C 0.556 176.702 176.117 0.049 0.000 1.233 177 I CA 0.270 61.637 61.300 0.111 0.000 1.346 177 I CB -0.313 37.878 38.000 0.318 0.000 1.273 177 I HN 0.632 nan 8.210 nan 0.000 0.448 178 R N 0.891 121.386 120.500 -0.009 0.000 2.515 178 R HA 0.364 4.703 4.340 -0.002 0.000 0.278 178 R C -1.445 174.762 176.300 -0.154 0.000 1.107 178 R CA -0.334 55.707 56.100 -0.098 0.000 0.945 178 R CB 1.734 31.912 30.300 -0.203 0.000 1.219 178 R HN -0.129 nan 8.270 nan 0.000 0.434 179 D N 1.591 121.914 120.400 -0.128 0.000 2.388 179 D HA 0.240 4.878 4.640 -0.002 0.000 0.254 179 D C -0.134 176.099 176.300 -0.111 0.000 1.111 179 D CA -0.100 53.839 54.000 -0.102 0.000 0.993 179 D CB 0.727 41.487 40.800 -0.066 0.000 1.118 179 D HN 0.655 nan 8.370 nan 0.000 0.502 180 N N -0.646 118.013 118.700 -0.068 0.000 2.721 180 N HA -0.194 4.544 4.740 -0.002 0.000 0.249 180 N C -0.657 174.818 175.510 -0.057 0.000 1.072 180 N CA 0.172 53.194 53.050 -0.048 0.000 0.710 180 N CB -1.180 37.282 38.487 -0.041 0.000 0.993 180 N HN 0.338 nan 8.380 nan 0.000 0.547 181 I N 0.908 121.431 120.570 -0.078 0.000 2.294 181 I HA 0.048 4.217 4.170 -0.002 0.000 0.295 181 I C 0.544 176.669 176.117 0.013 0.000 1.098 181 I CA -0.433 60.807 61.300 -0.100 0.000 1.277 181 I CB 0.435 38.287 38.000 -0.247 0.000 1.434 181 I HN 0.066 nan 8.210 nan 0.000 0.498 182 Q N 7.226 127.041 119.800 0.025 0.000 2.364 182 Q HA 0.257 4.595 4.340 -0.002 0.000 0.267 182 Q C -2.059 173.989 176.000 0.081 0.000 0.999 182 Q CA -1.700 54.144 55.803 0.069 0.000 0.886 182 Q CB 0.113 28.881 28.738 0.048 0.000 1.243 182 Q HN 0.341 nan 8.270 nan 0.000 0.415 183 P HA 0.119 nan 4.420 nan 0.000 0.271 183 P C -0.719 176.609 177.300 0.047 0.000 1.244 183 P CA -0.090 63.054 63.100 0.074 0.000 0.793 183 P CB 0.532 32.280 31.700 0.080 0.000 0.984 184 T N -3.102 111.466 114.554 0.023 0.000 2.909 184 T HA 0.695 5.044 4.350 -0.002 0.000 0.299 184 T C -0.464 174.232 174.700 -0.005 0.000 1.073 184 T CA -1.028 61.078 62.100 0.010 0.000 0.999 184 T CB 1.330 70.201 68.868 0.005 0.000 1.098 184 T HN 0.430 nan 8.240 nan 0.000 0.477 185 A N 1.869 124.686 122.820 -0.005 0.000 2.567 185 A HA 0.532 4.851 4.320 -0.002 0.000 0.240 185 A C 0.600 178.170 177.584 -0.023 0.000 1.053 185 A CA 0.046 52.076 52.037 -0.013 0.000 0.755 185 A CB -0.520 18.475 19.000 -0.009 0.000 0.978 185 A HN 1.443 nan 8.150 nan 0.000 0.507 186 S N 1.237 116.920 115.700 -0.030 0.000 2.542 186 S HA 0.400 4.868 4.470 -0.002 0.000 0.276 186 S C 0.150 174.729 174.600 -0.035 0.000 1.148 186 S CA -0.686 57.496 58.200 -0.030 0.000 0.886 186 S CB 0.991 64.175 63.200 -0.027 0.000 1.109 186 S HN 0.643 nan 8.310 nan 0.000 0.458 187 K N 2.064 122.447 120.400 -0.028 0.000 2.444 187 K HA 0.154 4.472 4.320 -0.002 0.000 0.193 187 K C 0.321 176.901 176.600 -0.033 0.000 1.024 187 K CA 0.017 56.285 56.287 -0.032 0.000 1.077 187 K CB 0.091 32.577 32.500 -0.023 0.000 0.833 187 K HN 0.529 nan 8.250 nan 0.000 0.517 188 Q N 1.602 121.391 119.800 -0.019 0.000 2.288 188 Q HA 0.127 4.466 4.340 -0.002 0.000 0.254 188 Q C -0.543 175.439 176.000 -0.029 0.000 0.932 188 Q CA -0.262 55.541 55.803 -0.001 0.000 0.902 188 Q CB 0.877 29.652 28.738 0.061 0.000 1.203 188 Q HN -0.023 nan 8.270 nan 0.000 0.415 189 N N 4.551 123.240 118.700 -0.018 0.000 2.569 189 N HA 0.446 5.185 4.740 -0.002 0.000 0.254 189 N C -1.462 174.074 175.510 0.042 0.000 1.004 189 N CA -0.161 52.889 53.050 0.001 0.000 0.904 189 N CB 0.582 39.062 38.487 -0.013 0.000 1.165 189 N HN 0.740 nan 8.380 nan 0.000 0.513 190 M N 0.781 120.414 119.600 0.055 0.000 3.022 190 M HA 0.267 4.746 4.480 -0.002 0.000 0.229 190 M C -1.882 174.342 176.300 -0.126 0.000 0.782 190 M CA -0.723 54.557 55.300 -0.033 0.000 0.840 190 M CB 0.536 33.102 32.600 -0.057 0.000 1.592 190 M HN -0.019 nan 8.290 nan 0.000 0.593 191 I N 2.157 122.584 120.570 -0.239 0.000 2.472 191 I HA 0.693 4.861 4.170 -0.002 0.000 0.290 191 I C -0.397 175.661 176.117 -0.097 0.000 1.016 191 I CA -0.804 60.302 61.300 -0.323 0.000 1.348 191 I CB 1.563 39.291 38.000 -0.452 0.000 1.417 191 I HN 0.452 nan 8.210 nan 0.000 0.521 192 V N 5.063 124.825 119.914 -0.253 0.000 2.760 192 V HA 0.493 4.611 4.120 -0.002 0.000 0.309 192 V C -1.048 175.069 176.094 0.039 0.000 1.077 192 V CA -0.568 61.619 62.300 -0.188 0.000 0.910 192 V CB 1.819 33.350 31.823 -0.487 0.000 1.008 192 V HN 0.812 nan 8.190 nan 0.000 0.424 193 W N 2.910 124.109 121.300 -0.167 0.000 2.936 193 W HA 0.924 5.583 4.660 -0.002 0.000 0.338 193 W C 0.099 176.552 176.519 -0.111 0.000 1.121 193 W CA -0.596 56.654 57.345 -0.158 0.000 1.209 193 W CB 1.253 30.488 29.460 -0.374 0.000 1.420 193 W HN 1.098 nan 8.180 nan 0.000 0.516 194 G N 1.521 110.442 108.800 0.202 0.000 2.240 194 G HA2 -0.110 3.848 3.960 -0.002 0.000 0.199 194 G HA3 -0.110 3.848 3.960 -0.002 0.000 0.199 194 G C -1.642 173.374 174.900 0.195 0.000 1.342 194 G CA -0.740 44.459 45.100 0.166 0.000 1.145 194 G HN 0.895 nan 8.290 nan 0.000 0.477 195 N N 1.294 120.048 118.700 0.090 0.000 2.621 195 N HA 0.449 5.188 4.740 -0.002 0.000 0.237 195 N C 0.517 176.043 175.510 0.026 0.000 0.997 195 N CA 0.234 53.325 53.050 0.070 0.000 0.918 195 N CB 0.809 39.329 38.487 0.055 0.000 1.122 195 N HN 0.955 nan 8.380 nan 0.000 0.510 196 G N 1.532 110.364 108.800 0.053 0.000 3.458 196 G HA2 0.178 4.136 3.960 -0.002 0.000 0.256 196 G HA3 0.178 4.136 3.960 -0.002 0.000 0.256 196 G C -0.452 174.456 174.900 0.013 0.000 0.938 196 G CA -0.134 44.995 45.100 0.049 0.000 1.890 196 G HN 0.404 nan 8.290 nan 0.000 0.639 197 S N -0.643 115.053 115.700 -0.007 0.000 2.548 197 S HA 0.404 4.873 4.470 -0.002 0.000 0.278 197 S C 0.850 175.435 174.600 -0.025 0.000 1.150 197 S CA -0.449 57.741 58.200 -0.017 0.000 0.907 197 S CB 1.330 64.520 63.200 -0.016 0.000 1.108 197 S HN 0.097 nan 8.310 nan 0.000 0.459 198 S N 3.090 118.774 115.700 -0.028 0.000 2.446 198 S HA 0.051 4.519 4.470 -0.002 0.000 0.225 198 S C 1.213 175.798 174.600 -0.025 0.000 1.016 198 S CA 0.855 59.037 58.200 -0.030 0.000 0.943 198 S CB -0.224 62.958 63.200 -0.031 0.000 0.786 198 S HN 0.790 nan 8.310 nan 0.000 0.508 199 N N -0.162 118.524 118.700 -0.023 0.000 2.368 199 N HA 0.091 4.829 4.740 -0.002 0.000 0.178 199 N C -0.382 175.117 175.510 -0.019 0.000 1.076 199 N CA 0.340 53.377 53.050 -0.021 0.000 0.889 199 N CB 0.605 39.079 38.487 -0.021 0.000 1.040 199 N HN 0.023 nan 8.380 nan 0.000 0.463 200 T N 1.428 115.970 114.554 -0.019 0.000 2.770 200 T HA 0.213 4.562 4.350 -0.002 0.000 0.297 200 T C -1.004 173.689 174.700 -0.012 0.000 0.997 200 T CA -0.590 61.499 62.100 -0.017 0.000 0.949 200 T CB 0.982 69.837 68.868 -0.021 0.000 0.941 200 T HN -0.023 nan 8.240 nan 0.000 0.457 201 D N 2.272 122.666 120.400 -0.010 0.000 2.382 201 D HA 0.529 5.167 4.640 -0.002 0.000 0.245 201 D C 0.441 176.742 176.300 0.001 0.000 1.120 201 D CA 0.311 54.307 54.000 -0.006 0.000 0.890 201 D CB 1.333 42.129 40.800 -0.007 0.000 1.201 201 D HN 0.725 nan 8.370 nan 0.000 0.433 202 G N -0.388 108.418 108.800 0.011 0.000 2.766 202 G HA2 0.508 4.467 3.960 -0.002 0.000 0.297 202 G HA3 0.508 4.467 3.960 -0.002 0.000 0.297 202 G C -1.504 173.419 174.900 0.038 0.000 1.431 202 G CA -0.455 44.658 45.100 0.023 0.000 1.042 202 G HN 0.325 nan 8.290 nan 0.000 0.542 203 V N 0.394 120.330 119.914 0.036 0.000 2.656 203 V HA 0.954 5.073 4.120 -0.002 0.000 0.307 203 V C 0.159 176.280 176.094 0.045 0.000 1.051 203 V CA -0.092 62.234 62.300 0.044 0.000 0.893 203 V CB 1.420 33.254 31.823 0.018 0.000 0.999 203 V HN 1.725 nan 8.190 nan 0.000 0.426 204 A N 3.201 126.069 122.820 0.080 0.000 2.594 204 A HA 0.929 5.248 4.320 -0.002 0.000 0.296 204 A C -0.923 176.717 177.584 0.093 0.000 1.056 204 A CA -0.046 52.005 52.037 0.023 0.000 0.693 204 A CB 1.540 20.522 19.000 -0.030 0.000 1.278 204 A HN 1.643 nan 8.150 nan 0.000 0.408 205 A N 0.602 123.409 122.820 -0.022 0.000 2.317 205 A HA 0.796 5.114 4.320 -0.002 0.000 0.327 205 A C -1.545 176.119 177.584 0.134 0.000 1.178 205 A CA -0.311 51.812 52.037 0.143 0.000 0.817 205 A CB 0.552 19.616 19.000 0.108 0.000 1.189 205 A HN 1.002 nan 8.150 nan 0.000 0.489 206 Y N 1.405 121.935 120.300 0.384 0.000 2.332 206 Y HA 0.356 4.905 4.550 -0.003 0.000 0.326 206 Y C 1.264 177.345 175.900 0.302 0.000 0.978 206 Y CA -0.513 57.776 58.100 0.315 0.000 1.205 206 Y CB 2.038 40.596 38.460 0.163 0.000 1.131 206 Y HN 0.854 nan 8.280 nan 0.000 0.462 207 R N 0.862 121.579 120.500 0.362 0.000 2.148 207 R HA -0.030 4.309 4.340 -0.002 0.000 0.223 207 R C -0.419 175.972 176.300 0.150 0.000 1.088 207 R CA 1.208 57.408 56.100 0.167 0.000 0.985 207 R CB 0.271 30.519 30.300 -0.086 0.000 0.880 207 R HN 0.682 nan 8.270 nan 0.000 0.451 208 D N -1.473 119.019 120.400 0.154 0.000 2.706 208 D HA 0.286 4.924 4.640 -0.002 0.000 0.227 208 D C -1.687 174.604 176.300 -0.014 0.000 1.233 208 D CA -0.489 53.547 54.000 0.059 0.000 0.768 208 D CB 1.423 42.233 40.800 0.018 0.000 1.490 208 D HN -0.229 nan 8.370 nan 0.000 0.458 209 I N 2.645 123.152 120.570 -0.106 0.000 2.548 209 I HA 0.345 4.514 4.170 -0.002 0.000 0.287 209 I C -0.976 175.160 176.117 0.033 0.000 1.103 209 I CA -0.559 60.621 61.300 -0.200 0.000 1.049 209 I CB 1.868 39.362 38.000 -0.844 0.000 1.232 209 I HN 0.416 nan 8.210 nan 0.000 0.429 210 K N 5.709 126.186 120.400 0.130 0.000 2.471 210 K HA 0.485 4.803 4.320 -0.002 0.000 0.252 210 K C -1.660 175.128 176.600 0.314 0.000 0.938 210 K CA -0.454 55.951 56.287 0.196 0.000 0.796 210 K CB 2.176 34.743 32.500 0.112 0.000 1.161 210 K HN 0.364 nan 8.250 nan 0.000 0.425 211 F N 3.794 123.855 119.950 0.185 0.000 2.430 211 F HA 0.348 4.874 4.527 -0.002 0.000 0.362 211 F C -0.824 175.063 175.800 0.146 0.000 1.103 211 F CA -0.487 57.610 58.000 0.162 0.000 1.045 211 F CB 1.045 40.108 39.000 0.106 0.000 1.276 211 F HN 0.466 nan 8.300 nan 0.000 0.444 212 E N 6.565 126.549 120.200 -0.361 0.000 2.146 212 E HA 0.328 4.676 4.350 -0.002 0.000 0.282 212 E C -0.615 175.740 176.600 -0.408 0.000 0.989 212 E CA -0.525 55.699 56.400 -0.293 0.000 0.799 212 E CB 1.797 31.427 29.700 -0.116 0.000 1.088 212 E HN 0.563 nan 8.360 nan 0.000 0.397 213 I N 4.510 124.904 120.570 -0.293 0.000 2.294 213 I HA -0.016 4.153 4.170 -0.002 0.000 0.295 213 I C 0.403 176.505 176.117 -0.025 0.000 1.098 213 I CA -0.463 60.778 61.300 -0.099 0.000 1.277 213 I CB 0.321 38.307 38.000 -0.023 0.000 1.434 213 I HN 0.293 nan 8.210 nan 0.000 0.498 214 Q N 4.521 124.356 119.800 0.058 0.000 2.386 214 Q HA 0.176 4.515 4.340 -0.002 0.000 0.282 214 Q C 0.884 176.868 176.000 -0.026 0.000 1.050 214 Q CA 0.619 56.471 55.803 0.082 0.000 0.918 214 Q CB 0.433 29.313 28.738 0.237 0.000 1.266 214 Q HN 0.883 nan 8.270 nan 0.000 0.423 215 G N 0.000 108.566 108.800 -0.390 0.000 5.446 215 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 215 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 215 G CA 0.000 44.392 45.100 -1.180 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925