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 2ghm_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGHRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCXKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLXXX XXXXXXXXVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLAQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.348 176.300 0.080 0.000 0.893 5 R CA 0.000 56.159 56.100 0.099 0.000 0.921 5 R CB 0.000 30.379 30.300 0.132 0.000 0.687 6 P HA 0.416 nan 4.420 nan 0.000 0.304 6 P C -1.003 176.340 177.300 0.072 0.000 1.310 6 P CA -0.504 62.588 63.100 -0.013 0.000 0.796 6 P CB 1.138 32.734 31.700 -0.173 0.000 1.297 7 T N -2.169 112.390 114.554 0.008 0.000 2.902 7 T HA 0.622 5.398 4.350 0.710 0.000 0.283 7 T C -0.544 174.211 174.700 0.092 0.000 1.009 7 T CA -0.461 61.727 62.100 0.148 0.000 1.051 7 T CB 0.282 69.208 68.868 0.096 0.000 0.999 7 T HN 0.160 nan 8.240 nan 0.000 0.474 8 F N 1.389 121.368 119.950 0.047 0.000 2.594 8 F HA 0.727 5.678 4.527 0.708 0.000 0.335 8 F C -0.249 175.652 175.800 0.167 0.000 1.058 8 F CA -1.121 56.908 58.000 0.049 0.000 0.981 8 F CB 1.651 40.643 39.000 -0.014 0.000 1.289 8 F HN 0.828 nan 8.300 nan 0.000 0.490 9 Y N -1.576 118.852 120.300 0.214 0.000 2.588 9 Y HA 0.834 5.811 4.550 0.710 0.000 0.343 9 Y C -1.429 174.572 175.900 0.168 0.000 1.065 9 Y CA -1.776 56.414 58.100 0.150 0.000 1.038 9 Y CB 1.492 40.005 38.460 0.089 0.000 1.297 9 Y HN 0.491 nan 8.280 nan 0.000 0.467 10 R N 2.509 123.161 120.500 0.253 0.000 2.393 10 R HA 0.429 5.195 4.340 0.710 0.000 0.315 10 R C -1.200 175.227 176.300 0.212 0.000 0.952 10 R CA -0.877 55.325 56.100 0.170 0.000 0.842 10 R CB 2.012 32.402 30.300 0.150 0.000 1.163 10 R HN 0.888 nan 8.270 nan 0.000 0.450 11 Q N 0.810 120.725 119.800 0.192 0.000 2.496 11 Q HA 0.405 5.171 4.340 0.710 0.000 0.286 11 Q C -1.089 175.019 176.000 0.180 0.000 1.103 11 Q CA -1.127 54.785 55.803 0.181 0.000 0.813 11 Q CB 2.273 31.122 28.738 0.185 0.000 1.444 11 Q HN 0.497 nan 8.270 nan 0.000 0.443 12 E N 1.532 121.817 120.200 0.141 0.000 2.073 12 E HA 0.194 4.970 4.350 0.710 0.000 0.269 12 E C -1.026 175.642 176.600 0.114 0.000 0.917 12 E CA -0.681 55.810 56.400 0.151 0.000 0.757 12 E CB 0.795 30.563 29.700 0.113 0.000 1.111 12 E HN 0.451 nan 8.360 nan 0.000 0.410 13 L N 5.366 126.675 121.223 0.144 0.000 2.449 13 L HA 0.245 5.011 4.340 0.710 0.000 0.255 13 L C -0.695 176.235 176.870 0.100 0.000 1.167 13 L CA -0.032 54.826 54.840 0.030 0.000 1.090 13 L CB -1.090 40.815 42.059 -0.256 0.000 1.385 13 L HN 0.651 nan 8.230 nan 0.000 0.411 14 N N 2.386 121.133 118.700 0.078 0.000 2.482 14 N HA -0.240 4.926 4.740 0.710 0.000 0.288 14 N C 0.998 176.562 175.510 0.090 0.000 1.319 14 N CA 0.971 54.062 53.050 0.068 0.000 0.671 14 N CB -0.307 38.207 38.487 0.045 0.000 0.911 14 N HN 0.540 nan 8.380 nan 0.000 0.531 15 K N -1.584 118.864 120.400 0.079 0.000 10.479 15 K HA -0.315 4.431 4.320 0.710 0.000 0.489 15 K C -0.085 176.582 176.600 0.112 0.000 0.452 15 K CA 2.657 58.990 56.287 0.076 0.000 1.755 15 K CB -1.717 30.816 32.500 0.056 0.000 0.798 15 K HN 0.837 nan 8.250 nan 0.000 1.199 16 T N 1.303 115.943 114.554 0.144 0.000 2.830 16 T HA 0.234 5.010 4.350 0.710 0.000 0.282 16 T C 0.632 175.522 174.700 0.316 0.000 1.024 16 T CA 0.549 62.763 62.100 0.190 0.000 1.144 16 T CB -0.597 68.447 68.868 0.294 0.000 1.035 16 T HN 0.449 nan 8.240 nan 0.000 0.507 17 I N -0.968 119.741 120.570 0.232 0.000 2.793 17 I HA 0.916 5.512 4.170 0.710 0.000 0.313 17 I C -1.177 175.146 176.117 0.343 0.000 0.998 17 I CA -1.458 60.031 61.300 0.315 0.000 1.140 17 I CB 1.304 39.407 38.000 0.172 0.000 1.327 17 I HN 0.666 nan 8.210 nan 0.000 0.491 18 W N 2.056 123.426 121.300 0.117 0.000 3.211 18 W HA 0.516 5.601 4.660 0.709 0.000 0.335 18 W C -1.047 175.517 176.519 0.075 0.000 1.113 18 W CA -0.398 57.052 57.345 0.175 0.000 1.235 18 W CB 1.495 31.036 29.460 0.136 0.000 1.365 18 W HN 0.603 nan 8.180 nan 0.000 0.476 19 E N 3.156 123.512 120.200 0.261 0.000 2.186 19 E HA 0.560 5.336 4.350 0.710 0.000 0.255 19 E C -1.022 175.646 176.600 0.112 0.000 0.881 19 E CA -0.571 55.911 56.400 0.137 0.000 0.752 19 E CB 1.153 30.941 29.700 0.146 0.000 1.176 19 E HN 0.350 nan 8.360 nan 0.000 0.421 20 V N 1.297 121.167 119.914 -0.073 0.000 3.074 20 V HA 0.727 5.273 4.120 0.710 0.000 0.314 20 V C -2.732 173.012 176.094 -0.583 0.000 1.117 20 V CA -2.943 59.172 62.300 -0.308 0.000 1.014 20 V CB 1.470 33.140 31.823 -0.255 0.000 1.057 20 V HN 0.512 nan 8.190 nan 0.000 0.438 21 P HA 0.177 nan 4.420 nan 0.000 0.266 21 P C 0.574 177.690 177.300 -0.306 0.000 1.195 21 P CA 0.127 62.633 63.100 -0.992 0.000 0.768 21 P CB 0.414 31.528 31.700 -0.976 0.000 0.838 22 E N 2.749 122.885 120.200 -0.108 0.000 2.333 22 E HA -0.233 4.543 4.350 0.710 0.000 0.198 22 E C 1.831 178.362 176.600 -0.114 0.000 1.007 22 E CA 0.654 57.099 56.400 0.076 0.000 0.845 22 E CB -0.173 29.525 29.700 -0.004 0.000 0.766 22 E HN 0.488 nan 8.360 nan 0.000 0.507 23 R N 1.015 121.314 120.500 -0.335 0.000 2.134 23 R HA -0.194 4.572 4.340 0.710 0.000 0.248 23 R C 0.213 176.162 176.300 -0.586 0.000 1.143 23 R CA 1.311 57.082 56.100 -0.549 0.000 0.957 23 R CB -0.310 29.493 30.300 -0.828 0.000 0.867 23 R HN 0.106 nan 8.270 nan 0.000 0.441 24 Y N 1.961 122.196 120.300 -0.109 0.000 2.425 24 Y HA 0.241 5.216 4.550 0.709 0.000 0.347 24 Y C 0.120 176.097 175.900 0.128 0.000 0.976 24 Y CA -0.894 57.185 58.100 -0.035 0.000 1.190 24 Y CB 0.929 39.363 38.460 -0.043 0.000 1.136 24 Y HN 0.076 nan 8.280 nan 0.000 0.517 25 Q N 1.785 121.731 119.800 0.244 0.000 2.241 25 Q HA 0.327 5.093 4.340 0.710 0.000 0.262 25 Q C -0.080 176.091 176.000 0.286 0.000 1.014 25 Q CA -0.873 55.097 55.803 0.277 0.000 0.885 25 Q CB 1.446 30.311 28.738 0.212 0.000 1.311 25 Q HN 0.714 nan 8.270 nan 0.000 0.461 26 N N 0.408 119.230 118.700 0.204 0.000 2.858 26 N HA -0.126 5.040 4.740 0.710 0.000 0.247 26 N C -1.311 174.257 175.510 0.097 0.000 1.092 26 N CA 0.201 53.333 53.050 0.137 0.000 0.675 26 N CB -0.772 37.811 38.487 0.160 0.000 0.959 26 N HN 0.446 nan 8.380 nan 0.000 0.558 27 L N 1.188 122.448 121.223 0.061 0.000 2.325 27 L HA 0.259 5.025 4.340 0.710 0.000 0.284 27 L C 0.923 177.736 176.870 -0.095 0.000 1.089 27 L CA 0.212 55.023 54.840 -0.047 0.000 0.836 27 L CB 1.102 43.082 42.059 -0.131 0.000 1.184 27 L HN 0.299 nan 8.230 nan 0.000 0.444 28 S N 6.559 122.204 115.700 -0.093 0.000 2.552 28 S HA 0.620 5.515 4.470 0.710 0.000 0.314 28 S C -2.558 171.975 174.600 -0.112 0.000 1.099 28 S CA -1.358 56.792 58.200 -0.084 0.000 1.070 28 S CB 2.072 65.252 63.200 -0.033 0.000 0.998 28 S HN 0.327 nan 8.310 nan 0.000 0.474 29 P HA 0.182 nan 4.420 nan 0.000 0.275 29 P C 0.460 177.733 177.300 -0.044 0.000 1.227 29 P CA -0.455 62.572 63.100 -0.121 0.000 0.781 29 P CB 1.145 32.785 31.700 -0.100 0.000 0.906 30 V N 0.751 120.656 119.914 -0.015 0.000 3.643 30 V HA 0.467 5.013 4.120 0.710 0.000 0.280 30 V C 1.118 177.225 176.094 0.021 0.000 1.351 30 V CA 0.666 62.970 62.300 0.007 0.000 1.073 30 V CB -0.455 31.377 31.823 0.016 0.000 0.863 30 V HN 0.976 nan 8.190 nan 0.000 0.436 31 G N -0.427 108.393 108.800 0.033 0.000 2.320 31 G HA2 0.339 4.725 3.960 0.710 0.000 0.274 31 G HA3 0.339 4.725 3.960 0.710 0.000 0.274 31 G C -0.916 174.019 174.900 0.058 0.000 1.324 31 G CA 0.126 45.248 45.100 0.038 0.000 0.957 31 G HN 0.224 nan 8.290 nan 0.000 0.481 32 S N -1.843 113.886 115.700 0.047 0.000 2.656 32 S HA 0.997 5.893 4.470 0.710 0.000 0.273 32 S C 0.021 174.644 174.600 0.037 0.000 1.168 32 S CA 0.212 58.441 58.200 0.049 0.000 0.817 32 S CB 1.715 64.942 63.200 0.045 0.000 1.146 32 S HN 2.384 nan 8.310 nan 0.000 0.475 33 G N -0.537 108.282 108.800 0.031 0.000 2.451 33 G HA2 0.574 4.960 3.960 0.710 0.000 0.292 33 G HA3 0.574 4.960 3.960 0.710 0.000 0.292 33 G C -0.101 174.803 174.900 0.006 0.000 1.427 33 G CA 0.044 45.169 45.100 0.041 0.000 0.792 33 G HN 0.917 nan 8.290 nan 0.000 0.498 34 A N -1.180 121.629 122.820 -0.019 0.000 2.178 34 A HA 0.365 5.111 4.320 0.710 0.000 0.211 34 A C 1.329 178.729 177.584 -0.306 0.000 1.157 34 A CA 1.105 53.021 52.037 -0.203 0.000 0.780 34 A CB -0.296 18.502 19.000 -0.337 0.000 0.828 34 A HN 0.641 nan 8.150 nan 0.000 0.476 35 Y N -1.145 119.093 120.300 -0.102 0.000 2.481 35 Y HA 0.438 5.415 4.550 0.713 0.000 0.258 35 Y C 1.381 177.164 175.900 -0.196 0.000 1.103 35 Y CA 0.237 58.247 58.100 -0.149 0.000 1.287 35 Y CB 0.590 38.975 38.460 -0.124 0.000 1.108 35 Y HN 0.375 nan 8.280 nan 0.000 0.529 36 G N -0.549 108.246 108.800 -0.008 0.000 2.428 36 G HA2 0.426 4.812 3.960 0.710 0.000 0.304 36 G HA3 0.426 4.812 3.960 0.710 0.000 0.304 36 G C -1.531 173.350 174.900 -0.031 0.000 1.303 36 G CA -0.368 44.673 45.100 -0.099 0.000 0.825 36 G HN 0.073 nan 8.290 nan 0.000 0.484 37 S N -1.827 113.866 115.700 -0.013 0.000 2.627 37 S HA 0.844 5.740 4.470 0.710 0.000 0.283 37 S C -1.238 173.529 174.600 0.278 0.000 1.127 37 S CA -0.715 57.561 58.200 0.126 0.000 0.863 37 S CB 1.996 65.300 63.200 0.173 0.000 1.121 37 S HN 1.275 nan 8.310 nan 0.000 0.479 38 V N 0.771 120.853 119.914 0.280 0.000 2.604 38 V HA 0.537 5.083 4.120 0.710 0.000 0.305 38 V C -0.479 175.699 176.094 0.141 0.000 1.043 38 V CA -0.670 61.799 62.300 0.281 0.000 0.888 38 V CB 1.432 33.333 31.823 0.129 0.000 0.995 38 V HN 1.179 nan 8.190 nan 0.000 0.429 39 C N 3.433 122.745 119.300 0.020 0.000 2.355 39 C HA 0.817 5.702 4.460 0.710 0.000 0.332 39 C C 0.921 175.885 174.990 -0.043 0.000 1.255 39 C CA -0.811 58.099 59.018 -0.181 0.000 1.792 39 C CB 0.873 28.297 27.740 -0.527 0.000 2.300 39 C HN 1.020 nan 8.230 nan 0.000 0.515 40 A N 2.385 125.188 122.820 -0.030 0.000 2.407 40 A HA 0.728 5.473 4.320 0.710 0.000 0.248 40 A C 0.136 177.738 177.584 0.031 0.000 1.082 40 A CA 0.293 52.341 52.037 0.018 0.000 0.785 40 A CB 0.188 19.202 19.000 0.023 0.000 1.020 40 A HN 1.679 nan 8.150 nan 0.000 0.489 41 A N 0.569 123.441 122.820 0.087 0.000 2.608 41 A HA 0.586 5.332 4.320 0.710 0.000 0.292 41 A C -1.237 176.481 177.584 0.223 0.000 1.066 41 A CA -0.497 51.625 52.037 0.142 0.000 0.676 41 A CB 0.618 19.689 19.000 0.119 0.000 1.277 41 A HN 1.640 nan 8.150 nan 0.000 0.413 42 F N 1.566 121.580 119.950 0.107 0.000 2.420 42 F HA 0.637 5.591 4.527 0.712 0.000 0.342 42 F C -0.404 175.472 175.800 0.128 0.000 1.113 42 F CA -0.815 57.241 58.000 0.093 0.000 1.059 42 F CB 1.459 40.490 39.000 0.052 0.000 1.128 42 F HN 0.558 nan 8.300 nan 0.000 0.475 43 D N 3.866 123.854 120.400 -0.688 0.000 2.441 43 D HA 0.156 5.222 4.640 0.710 0.000 0.231 43 D C 1.017 176.766 176.300 -0.919 0.000 1.073 43 D CA -0.096 53.582 54.000 -0.536 0.000 0.850 43 D CB 1.306 42.020 40.800 -0.143 0.000 1.062 43 D HN 0.655 nan 8.370 nan 0.000 0.524 44 T N 1.447 115.518 114.554 -0.804 0.000 2.778 44 T HA -0.259 4.517 4.350 0.710 0.000 0.269 44 T C 1.616 176.098 174.700 -0.363 0.000 1.050 44 T CA 1.152 62.931 62.100 -0.535 0.000 1.137 44 T CB -0.132 68.582 68.868 -0.257 0.000 0.860 44 T HN 0.417 nan 8.240 nan 0.000 0.468 45 K N 1.288 121.469 120.400 -0.366 0.000 2.296 45 K HA -0.027 4.719 4.320 0.710 0.000 0.200 45 K C 1.887 178.340 176.600 -0.245 0.000 1.048 45 K CA 1.454 57.582 56.287 -0.264 0.000 0.966 45 K CB 0.055 32.398 32.500 -0.262 0.000 0.754 45 K HN 0.649 nan 8.250 nan 0.000 0.466 46 T N -5.556 108.811 114.554 -0.313 0.000 3.041 46 T HA 0.264 5.040 4.350 0.710 0.000 0.276 46 T C 1.164 175.618 174.700 -0.410 0.000 0.948 46 T CA 0.419 62.289 62.100 -0.384 0.000 0.885 46 T CB 0.953 69.519 68.868 -0.503 0.000 1.175 46 T HN 0.245 nan 8.240 nan 0.000 0.529 47 G N 1.380 110.026 108.800 -0.258 0.000 2.267 47 G HA2 -0.254 4.132 3.960 0.710 0.000 0.257 47 G HA3 -0.254 4.132 3.960 0.710 0.000 0.257 47 G C -0.009 174.991 174.900 0.166 0.000 0.998 47 G CA 0.283 45.383 45.100 0.001 0.000 0.620 47 G HN 0.806 nan 8.290 nan 0.000 0.529 48 H N 0.723 119.760 119.070 -0.055 0.000 2.511 48 H HA 0.538 5.519 4.556 0.708 0.000 0.346 48 H C 0.747 176.081 175.328 0.009 0.000 1.128 48 H CA -0.893 55.139 56.048 -0.026 0.000 1.342 48 H CB 0.622 30.299 29.762 -0.140 0.000 1.470 48 H HN 0.244 nan 8.280 nan 0.000 0.546 49 R N 1.264 121.888 120.500 0.207 0.000 2.543 49 R HA 0.256 5.022 4.340 0.710 0.000 0.277 49 R C -0.436 175.931 176.300 0.112 0.000 1.074 49 R CA -0.336 55.868 56.100 0.174 0.000 1.076 49 R CB 0.637 31.026 30.300 0.148 0.000 0.993 49 R HN 0.407 nan 8.270 nan 0.000 0.459 50 V N -1.679 118.302 119.914 0.112 0.000 3.159 50 V HA 0.914 5.460 4.120 0.710 0.000 0.308 50 V C -1.044 175.101 176.094 0.085 0.000 1.190 50 V CA -1.208 61.150 62.300 0.097 0.000 1.037 50 V CB 2.182 34.066 31.823 0.102 0.000 1.060 50 V HN 0.812 nan 8.190 nan 0.000 0.437 51 A N 1.857 124.724 122.820 0.079 0.000 2.318 51 A HA 0.880 5.626 4.320 0.710 0.000 0.317 51 A C -0.754 176.866 177.584 0.060 0.000 1.159 51 A CA -0.656 51.422 52.037 0.068 0.000 0.799 51 A CB 1.486 20.527 19.000 0.067 0.000 1.194 51 A HN 1.501 nan 8.150 nan 0.000 0.479 52 V N 2.402 122.371 119.914 0.092 0.000 2.448 52 V HA 0.525 5.071 4.120 0.710 0.000 0.295 52 V C -0.042 176.231 176.094 0.298 0.000 1.025 52 V CA -0.625 61.772 62.300 0.162 0.000 0.859 52 V CB 1.484 33.435 31.823 0.213 0.000 0.988 52 V HN 0.911 nan 8.190 nan 0.000 0.431 53 K N 4.287 124.784 120.400 0.162 0.000 2.483 53 K HA 0.462 5.208 4.320 0.710 0.000 0.256 53 K C -0.512 175.985 176.600 -0.171 0.000 0.961 53 K CA -0.632 55.693 56.287 0.064 0.000 0.873 53 K CB 1.261 33.746 32.500 -0.025 0.000 1.107 53 K HN 0.656 nan 8.250 nan 0.000 0.432 54 K N 6.172 126.307 120.400 -0.440 0.000 2.276 54 K HA 0.211 4.957 4.320 0.710 0.000 0.285 54 K C -0.436 175.786 176.600 -0.631 0.000 1.062 54 K CA -0.544 55.172 56.287 -0.951 0.000 0.918 54 K CB 0.557 32.137 32.500 -1.532 0.000 1.055 54 K HN 0.634 nan 8.250 nan 0.000 0.477 55 L N 3.542 124.409 121.223 -0.595 0.000 2.456 55 L HA -0.026 4.740 4.340 0.710 0.000 0.272 55 L C 1.490 178.092 176.870 -0.447 0.000 1.189 55 L CA -0.216 54.357 54.840 -0.444 0.000 0.846 55 L CB 1.149 42.944 42.059 -0.440 0.000 1.111 55 L HN 0.873 nan 8.230 nan 0.000 0.475 56 S N 2.137 117.619 115.700 -0.363 0.000 2.406 56 S HA -0.055 4.841 4.470 0.710 0.000 0.211 56 S C 0.817 175.180 174.600 -0.396 0.000 1.045 56 S CA 1.128 59.123 58.200 -0.343 0.000 1.058 56 S CB -0.049 62.968 63.200 -0.306 0.000 1.044 56 S HN 0.566 nan 8.310 nan 0.000 0.413 57 R N 1.225 121.424 120.500 -0.502 0.000 2.629 57 R HA 0.243 5.009 4.340 0.710 0.000 0.277 57 R C -2.366 173.586 176.300 -0.581 0.000 1.637 57 R CA -1.354 54.472 56.100 -0.458 0.000 1.663 57 R CB 1.378 31.466 30.300 -0.353 0.000 1.228 57 R HN 0.326 nan 8.270 nan 0.000 0.632 58 P HA -0.089 nan 4.420 nan 0.000 0.221 58 P C 0.220 176.983 177.300 -0.895 0.000 1.150 58 P CA 1.253 63.820 63.100 -0.888 0.000 0.800 58 P CB 0.238 31.180 31.700 -1.264 0.000 0.787 59 F N -1.409 118.456 119.950 -0.141 0.000 2.775 59 F HA 0.346 5.296 4.527 0.705 0.000 0.313 59 F C 2.183 177.976 175.800 -0.012 0.000 1.121 59 F CA -0.708 57.254 58.000 -0.064 0.000 1.206 59 F CB -0.758 38.165 39.000 -0.128 0.000 1.052 59 F HN -0.171 nan 8.300 nan 0.000 0.524 60 Q N 1.112 120.972 119.800 0.101 0.000 2.234 60 Q HA -0.113 4.653 4.340 0.710 0.000 0.206 60 Q C 0.654 176.734 176.000 0.132 0.000 0.980 60 Q CA 1.511 57.386 55.803 0.120 0.000 0.869 60 Q CB 0.298 29.138 28.738 0.170 0.000 0.912 60 Q HN 0.494 nan 8.270 nan 0.000 0.436 61 S N -2.256 113.538 115.700 0.157 0.000 2.752 61 S HA 0.195 5.091 4.470 0.710 0.000 0.284 61 S C 0.436 175.107 174.600 0.118 0.000 1.189 61 S CA -0.819 57.434 58.200 0.088 0.000 0.835 61 S CB 0.220 63.411 63.200 -0.016 0.000 1.192 61 S HN 0.147 nan 8.310 nan 0.000 0.506 62 I N 0.458 121.085 120.570 0.095 0.000 2.500 62 I HA 0.096 4.692 4.170 0.710 0.000 0.252 62 I C 1.716 177.850 176.117 0.029 0.000 1.142 62 I CA 1.182 62.573 61.300 0.152 0.000 1.451 62 I CB -0.583 37.527 38.000 0.183 0.000 1.093 62 I HN 0.800 nan 8.210 nan 0.000 0.430 63 I N 0.387 120.939 120.570 -0.030 0.000 2.333 63 I HA -0.272 4.323 4.170 0.710 0.000 0.246 63 I C 2.551 178.639 176.117 -0.049 0.000 1.106 63 I CA 1.136 62.385 61.300 -0.084 0.000 1.411 63 I CB -0.431 37.498 38.000 -0.118 0.000 1.082 63 I HN 0.190 nan 8.210 nan 0.000 0.420 64 H N 0.859 119.894 119.070 -0.058 0.000 2.353 64 H HA -0.043 4.938 4.556 0.708 0.000 0.300 64 H C 2.263 177.532 175.328 -0.098 0.000 1.090 64 H CA 1.397 57.393 56.048 -0.086 0.000 1.327 64 H CB -0.584 29.118 29.762 -0.100 0.000 1.383 64 H HN 0.478 nan 8.280 nan 0.000 0.508 65 A N 0.799 123.690 122.820 0.118 0.000 1.898 65 A HA -0.161 4.584 4.320 0.710 0.000 0.216 65 A C 2.388 179.960 177.584 -0.020 0.000 1.181 65 A CA 1.665 53.827 52.037 0.207 0.000 0.620 65 A CB -0.347 18.894 19.000 0.402 0.000 0.819 65 A HN 0.337 nan 8.150 nan 0.000 0.442 66 K N -0.481 119.671 120.400 -0.413 0.000 2.148 66 K HA -0.122 4.624 4.320 0.710 0.000 0.204 66 K C 2.294 178.736 176.600 -0.264 0.000 1.050 66 K CA 1.268 57.048 56.287 -0.844 0.000 0.942 66 K CB -0.129 31.741 32.500 -1.051 0.000 0.724 66 K HN 0.489 nan 8.250 nan 0.000 0.446 67 R N -0.097 120.335 120.500 -0.113 0.000 2.119 67 R HA -0.061 4.705 4.340 0.710 0.000 0.222 67 R C 1.618 177.905 176.300 -0.022 0.000 1.088 67 R CA 1.614 57.703 56.100 -0.020 0.000 0.984 67 R CB -0.190 30.133 30.300 0.039 0.000 0.884 67 R HN 0.077 nan 8.270 nan 0.000 0.447 68 T N 0.347 114.876 114.554 -0.041 0.000 2.708 68 T HA -0.213 4.563 4.350 0.710 0.000 0.266 68 T C 1.395 176.119 174.700 0.041 0.000 1.037 68 T CA 1.705 63.766 62.100 -0.065 0.000 1.146 68 T CB -0.506 68.236 68.868 -0.210 0.000 0.865 68 T HN 0.404 nan 8.240 nan 0.000 0.435 69 Y N 2.052 122.343 120.300 -0.015 0.000 2.145 69 Y HA -0.182 4.805 4.550 0.729 0.000 0.286 69 Y C 2.789 178.601 175.900 -0.145 0.000 1.145 69 Y CA 1.737 59.819 58.100 -0.030 0.000 1.148 69 Y CB -0.126 38.336 38.460 0.003 0.000 0.981 69 Y HN -0.021 nan 8.280 nan 0.000 0.507 70 R N 0.582 120.998 120.500 -0.140 0.000 2.096 70 R HA -0.253 4.513 4.340 0.710 0.000 0.240 70 R C 2.331 178.613 176.300 -0.030 0.000 1.139 70 R CA 2.181 58.271 56.100 -0.016 0.000 0.952 70 R CB -0.520 29.927 30.300 0.245 0.000 0.854 70 R HN 0.530 nan 8.270 nan 0.000 0.436 71 E N 0.320 120.489 120.200 -0.051 0.000 2.051 71 E HA -0.196 4.580 4.350 0.710 0.000 0.192 71 E C 2.123 178.683 176.600 -0.065 0.000 0.991 71 E CA 1.012 57.372 56.400 -0.067 0.000 0.799 71 E CB -0.060 29.573 29.700 -0.111 0.000 0.748 71 E HN 0.379 nan 8.360 nan 0.000 0.449 72 L N 0.829 121.997 121.223 -0.092 0.000 2.017 72 L HA -0.189 4.577 4.340 0.710 0.000 0.208 72 L C 2.543 179.369 176.870 -0.073 0.000 1.073 72 L CA 1.383 56.175 54.840 -0.080 0.000 0.745 72 L CB -0.397 41.630 42.059 -0.055 0.000 0.894 72 L HN 0.186 nan 8.230 nan 0.000 0.432 73 R N -0.400 119.981 120.500 -0.198 0.000 2.081 73 R HA -0.172 4.594 4.340 0.710 0.000 0.235 73 R C 2.051 178.441 176.300 0.150 0.000 1.131 73 R CA 0.939 56.988 56.100 -0.085 0.000 0.960 73 R CB -0.871 29.227 30.300 -0.337 0.000 0.856 73 R HN 0.287 nan 8.270 nan 0.000 0.436 74 L N 0.766 122.050 121.223 0.101 0.000 2.083 74 L HA -0.092 4.674 4.340 0.710 0.000 0.209 74 L C 2.281 179.230 176.870 0.132 0.000 1.083 74 L CA 1.420 56.293 54.840 0.054 0.000 0.752 74 L CB -0.678 41.461 42.059 0.134 0.000 0.899 74 L HN 0.115 nan 8.230 nan 0.000 0.433 75 L N -1.459 119.843 121.223 0.131 0.000 2.131 75 L HA -0.154 4.612 4.340 0.710 0.000 0.206 75 L C 2.409 179.382 176.870 0.172 0.000 1.087 75 L CA 0.783 55.717 54.840 0.157 0.000 0.767 75 L CB -0.321 41.775 42.059 0.062 0.000 0.917 75 L HN 0.164 nan 8.230 nan 0.000 0.441 76 K N -0.876 119.626 120.400 0.169 0.000 2.147 76 K HA -0.232 4.514 4.320 0.710 0.000 0.205 76 K C 1.953 178.685 176.600 0.219 0.000 1.049 76 K CA 1.413 57.838 56.287 0.230 0.000 0.936 76 K CB -0.206 32.427 32.500 0.221 0.000 0.722 76 K HN 0.377 nan 8.250 nan 0.000 0.446 77 H N -0.529 118.603 119.070 0.104 0.000 2.470 77 H HA 0.085 4.860 4.556 0.365 0.000 0.289 77 H C 0.072 175.446 175.328 0.077 0.000 1.033 77 H CA 0.192 56.285 56.048 0.075 0.000 1.331 77 H CB 0.381 30.136 29.762 -0.012 0.000 1.414 77 H HN -0.070 nan 8.280 nan 0.000 0.545 78 M N 1.865 121.623 119.600 0.263 0.000 2.120 78 M HA 0.181 5.087 4.480 0.710 0.000 0.354 78 M C -0.754 175.636 176.300 0.150 0.000 1.287 78 M CA 0.539 55.972 55.300 0.221 0.000 1.103 78 M CB 1.162 33.783 32.600 0.036 0.000 1.623 78 M HN 0.151 nan 8.290 nan 0.000 0.471 79 K N 3.156 123.636 120.400 0.133 0.000 2.756 79 K HA 0.445 5.191 4.320 0.710 0.000 0.218 79 K C -1.277 175.211 176.600 -0.187 0.000 1.057 79 K CA -0.372 55.923 56.287 0.013 0.000 1.056 79 K CB 1.400 33.947 32.500 0.078 0.000 1.235 79 K HN 0.764 nan 8.250 nan 0.000 0.547 80 H N 0.149 118.973 119.070 -0.409 0.000 3.094 80 H HA 0.008 4.987 4.556 0.705 0.000 0.335 80 H C 0.158 175.274 175.328 -0.354 0.000 1.254 80 H CA -0.521 55.191 56.048 -0.559 0.000 1.240 80 H CB 1.467 30.537 29.762 -1.153 0.000 1.936 80 H HN 0.485 nan 8.280 nan 0.000 0.536 81 E N 2.316 122.336 120.200 -0.301 0.000 2.371 81 E HA -0.063 4.713 4.350 0.710 0.000 0.194 81 E C -0.215 176.359 176.600 -0.044 0.000 1.012 81 E CA 0.708 57.016 56.400 -0.154 0.000 0.860 81 E CB 0.064 29.650 29.700 -0.189 0.000 0.811 81 E HN 0.629 nan 8.360 nan 0.000 0.502 82 N N 0.537 119.331 118.700 0.157 0.000 2.268 82 N HA 0.115 5.281 4.740 0.710 0.000 0.204 82 N C -1.123 174.312 175.510 -0.125 0.000 1.124 82 N CA -0.097 52.939 53.050 -0.023 0.000 0.838 82 N CB 1.359 39.798 38.487 -0.080 0.000 0.994 82 N HN -0.083 nan 8.380 nan 0.000 0.489 83 V N 1.090 120.938 119.914 -0.110 0.000 2.686 83 V HA 0.301 4.847 4.120 0.710 0.000 0.306 83 V C -0.081 176.013 176.094 0.000 0.000 1.065 83 V CA -1.052 61.176 62.300 -0.119 0.000 0.894 83 V CB 2.394 34.010 31.823 -0.346 0.000 1.004 83 V HN 0.093 nan 8.190 nan 0.000 0.424 84 I N 3.211 123.861 120.570 0.133 0.000 2.692 84 I HA 0.498 5.094 4.170 0.710 0.000 0.284 84 I C 0.908 177.102 176.117 0.130 0.000 1.159 84 I CA 1.055 62.410 61.300 0.090 0.000 1.423 84 I CB 0.831 38.870 38.000 0.064 0.000 1.380 84 I HN 0.802 nan 8.210 nan 0.000 0.580 85 G N 6.551 115.389 108.800 0.063 0.000 2.605 85 G HA2 0.465 4.851 3.960 0.710 0.000 0.296 85 G HA3 0.465 4.851 3.960 0.710 0.000 0.296 85 G C -1.294 173.678 174.900 0.120 0.000 1.304 85 G CA -0.769 44.386 45.100 0.092 0.000 0.941 85 G HN 0.503 nan 8.290 nan 0.000 0.475 86 L N 2.089 123.409 121.223 0.161 0.000 2.312 86 L HA 0.245 5.011 4.340 0.710 0.000 0.287 86 L C 1.208 178.254 176.870 0.294 0.000 1.091 86 L CA -0.371 54.571 54.840 0.169 0.000 0.846 86 L CB 0.864 43.008 42.059 0.142 0.000 1.219 86 L HN 0.537 nan 8.230 nan 0.000 0.439 87 L N 2.475 123.855 121.223 0.261 0.000 2.109 87 L HA -0.006 4.760 4.340 0.710 0.000 0.207 87 L C 0.276 177.387 176.870 0.402 0.000 1.086 87 L CA 1.131 56.167 54.840 0.327 0.000 0.760 87 L CB 0.029 42.261 42.059 0.287 0.000 0.910 87 L HN 0.637 nan 8.230 nan 0.000 0.437 88 D N -2.004 118.526 120.400 0.216 0.000 2.717 88 D HA 0.343 5.409 4.640 0.710 0.000 0.223 88 D C -1.585 174.594 176.300 -0.201 0.000 1.240 88 D CA -0.229 53.855 54.000 0.139 0.000 0.801 88 D CB 2.488 43.514 40.800 0.377 0.000 1.556 88 D HN -0.255 nan 8.370 nan 0.000 0.462 89 V N 3.759 123.429 119.914 -0.406 0.000 2.638 89 V HA 0.920 5.465 4.120 0.710 0.000 0.306 89 V C -1.630 174.478 176.094 0.022 0.000 1.052 89 V CA -0.468 61.657 62.300 -0.291 0.000 0.885 89 V CB 1.076 32.636 31.823 -0.439 0.000 0.999 89 V HN 0.513 nan 8.190 nan 0.000 0.424 90 F N 2.729 122.736 119.950 0.095 0.000 2.645 90 F HA 0.883 5.836 4.527 0.710 0.000 0.310 90 F C -0.709 175.294 175.800 0.338 0.000 1.102 90 F CA -0.637 57.483 58.000 0.200 0.000 0.952 90 F CB 1.662 40.788 39.000 0.210 0.000 1.326 90 F HN 0.563 nan 8.300 nan 0.000 0.456 91 T N 1.623 116.520 114.554 0.571 0.000 2.907 91 T HA 0.508 5.284 4.350 0.710 0.000 0.292 91 T C -2.051 172.907 174.700 0.431 0.000 1.043 91 T CA -2.124 60.314 62.100 0.563 0.000 1.003 91 T CB 1.823 71.031 68.868 0.567 0.000 1.084 91 T HN 0.566 nan 8.240 nan 0.000 0.483 92 P HA 0.111 nan 4.420 nan 0.000 0.222 92 P C 0.303 177.462 177.300 -0.235 0.000 1.147 92 P CA 0.299 63.177 63.100 -0.370 0.000 0.790 92 P CB -0.129 31.480 31.700 -0.151 0.000 0.780 93 A N 1.115 123.969 122.820 0.056 0.000 2.388 93 A HA 0.205 4.950 4.320 0.710 0.000 0.257 93 A C 1.469 179.104 177.584 0.085 0.000 1.095 93 A CA -0.518 51.569 52.037 0.083 0.000 0.791 93 A CB 0.264 19.385 19.000 0.201 0.000 1.029 93 A HN 0.123 nan 8.150 nan 0.000 0.489 94 R N 1.368 121.895 120.500 0.046 0.000 2.254 94 R HA 0.102 4.868 4.340 0.710 0.000 0.195 94 R C 0.486 176.838 176.300 0.087 0.000 0.957 94 R CA 0.919 57.059 56.100 0.066 0.000 1.024 94 R CB -0.255 30.066 30.300 0.035 0.000 0.952 94 R HN 0.673 nan 8.270 nan 0.000 0.484 95 S N -0.455 115.267 115.700 0.037 0.000 2.599 95 S HA 0.243 5.139 4.470 0.710 0.000 0.287 95 S C 0.740 175.168 174.600 -0.288 0.000 1.105 95 S CA -1.031 57.135 58.200 -0.057 0.000 0.899 95 S CB 2.180 65.349 63.200 -0.052 0.000 1.100 95 S HN 0.124 nan 8.310 nan 0.000 0.482 96 L N 0.851 121.684 121.223 -0.650 0.000 2.051 96 L HA -0.176 4.590 4.340 0.710 0.000 0.214 96 L C 2.194 178.900 176.870 -0.273 0.000 1.076 96 L CA 2.116 56.482 54.840 -0.790 0.000 0.758 96 L CB -0.616 41.066 42.059 -0.629 0.000 0.890 96 L HN 0.789 nan 8.230 nan 0.000 0.433 97 E N 0.520 120.616 120.200 -0.173 0.000 2.070 97 E HA -0.243 4.532 4.350 0.710 0.000 0.197 97 E C 1.920 178.492 176.600 -0.047 0.000 1.004 97 E CA 1.744 58.091 56.400 -0.089 0.000 0.805 97 E CB -0.396 29.267 29.700 -0.061 0.000 0.744 97 E HN 0.658 nan 8.360 nan 0.000 0.451 98 E N -0.279 119.908 120.200 -0.022 0.000 2.479 98 E HA -0.015 4.761 4.350 0.710 0.000 0.193 98 E C -0.007 176.647 176.600 0.090 0.000 1.049 98 E CA -0.398 56.014 56.400 0.020 0.000 0.870 98 E CB -0.113 29.597 29.700 0.018 0.000 0.944 98 E HN 0.094 nan 8.360 nan 0.000 0.492 99 F N 2.452 122.339 119.950 -0.105 0.000 2.506 99 F HA 0.044 4.995 4.527 0.707 0.000 0.369 99 F C 0.747 176.549 175.800 0.005 0.000 1.114 99 F CA 0.190 58.159 58.000 -0.051 0.000 1.121 99 F CB -0.175 38.715 39.000 -0.183 0.000 1.104 99 F HN -0.178 nan 8.300 nan 0.000 0.564 100 N N 2.169 120.815 118.700 -0.091 0.000 2.075 100 N HA 0.070 5.236 4.740 0.710 0.000 0.226 100 N C -1.203 174.244 175.510 -0.105 0.000 1.343 100 N CA -0.176 52.810 53.050 -0.106 0.000 0.881 100 N CB 0.395 38.865 38.487 -0.028 0.000 1.100 100 N HN 0.410 nan 8.380 nan 0.000 0.495 101 D N 0.669 121.037 120.400 -0.054 0.000 2.619 101 D HA 0.357 5.422 4.640 0.710 0.000 0.241 101 D C -1.027 175.269 176.300 -0.008 0.000 1.087 101 D CA -0.279 53.646 54.000 -0.124 0.000 0.851 101 D CB 3.056 43.807 40.800 -0.081 0.000 1.474 101 D HN -0.240 nan 8.370 nan 0.000 0.478 102 V N 2.393 122.148 119.914 -0.265 0.000 2.656 102 V HA 0.432 4.977 4.120 0.710 0.000 0.307 102 V C -1.249 174.529 176.094 -0.527 0.000 1.051 102 V CA -0.648 61.555 62.300 -0.163 0.000 0.893 102 V CB 1.552 33.313 31.823 -0.103 0.000 0.999 102 V HN 0.419 nan 8.190 nan 0.000 0.426 103 Y N 4.313 124.332 120.300 -0.469 0.000 2.462 103 Y HA 0.772 5.747 4.550 0.708 0.000 0.346 103 Y C -0.230 175.308 175.900 -0.604 0.000 0.976 103 Y CA -0.859 56.851 58.100 -0.651 0.000 1.044 103 Y CB 1.906 39.650 38.460 -1.194 0.000 1.230 103 Y HN 0.394 nan 8.280 nan 0.000 0.455 104 L N 2.977 124.059 121.223 -0.235 0.000 2.354 104 L HA 0.903 5.668 4.340 0.710 0.000 0.269 104 L C -1.142 175.673 176.870 -0.093 0.000 1.005 104 L CA -1.219 53.513 54.840 -0.181 0.000 0.819 104 L CB 2.129 44.099 42.059 -0.148 0.000 1.311 104 L HN 0.293 nan 8.230 nan 0.000 0.423 105 V N 0.452 120.334 119.914 -0.054 0.000 2.709 105 V HA 0.736 5.282 4.120 0.710 0.000 0.308 105 V C -0.331 175.806 176.094 0.072 0.000 1.062 105 V CA -0.346 61.956 62.300 0.004 0.000 0.901 105 V CB 2.117 33.933 31.823 -0.012 0.000 1.003 105 V HN 0.881 nan 8.190 nan 0.000 0.425 106 T N 1.245 115.863 114.554 0.107 0.000 2.787 106 T HA 0.536 5.312 4.350 0.710 0.000 0.297 106 T C -1.036 173.819 174.700 0.257 0.000 1.221 106 T CA -0.535 61.680 62.100 0.191 0.000 1.006 106 T CB 1.186 70.126 68.868 0.120 0.000 1.328 106 T HN 0.752 nan 8.240 nan 0.000 0.509 107 H N 0.940 120.057 119.070 0.078 0.000 2.871 107 H HA 0.373 5.356 4.556 0.711 0.000 0.355 107 H C 0.079 175.439 175.328 0.054 0.000 1.092 107 H CA -0.361 55.734 56.048 0.078 0.000 1.420 107 H CB 0.158 29.954 29.762 0.057 0.000 1.400 107 H HN 0.340 nan 8.280 nan 0.000 0.604 108 L N 3.376 124.698 121.223 0.165 0.000 2.367 108 L HA 0.172 4.937 4.340 0.710 0.000 0.275 108 L C -0.588 176.336 176.870 0.089 0.000 1.129 108 L CA 0.002 54.906 54.840 0.106 0.000 0.839 108 L CB 0.067 42.178 42.059 0.086 0.000 1.133 108 L HN 0.479 nan 8.230 nan 0.000 0.453 109 M N 3.883 123.520 119.600 0.062 0.000 2.472 109 M HA 0.355 5.261 4.480 0.710 0.000 0.331 109 M C 1.096 177.415 176.300 0.031 0.000 1.170 109 M CA -0.330 54.995 55.300 0.040 0.000 1.009 109 M CB 1.133 33.746 32.600 0.022 0.000 1.672 109 M HN 0.705 nan 8.290 nan 0.000 0.453 110 G N 1.019 109.835 108.800 0.026 0.000 2.603 110 G HA2 0.442 4.828 3.960 0.710 0.000 0.214 110 G HA3 0.442 4.828 3.960 0.710 0.000 0.214 110 G C 0.242 175.152 174.900 0.017 0.000 1.140 110 G CA 0.564 45.678 45.100 0.024 0.000 0.800 110 G HN 0.818 nan 8.290 nan 0.000 0.533 111 A N 0.106 122.933 122.820 0.012 0.000 2.610 111 A HA 0.585 5.331 4.320 0.710 0.000 0.291 111 A C -1.849 175.734 177.584 -0.002 0.000 1.086 111 A CA -0.410 51.632 52.037 0.007 0.000 0.677 111 A CB 1.238 20.243 19.000 0.008 0.000 1.278 111 A HN 0.168 nan 8.150 nan 0.000 0.414 112 D N -0.256 120.141 120.400 -0.005 0.000 2.326 112 D HA 0.494 5.560 4.640 0.710 0.000 0.248 112 D C 0.548 176.840 176.300 -0.013 0.000 1.001 112 D CA -0.717 53.273 54.000 -0.016 0.000 0.961 112 D CB 0.736 41.524 40.800 -0.020 0.000 1.183 112 D HN 0.290 nan 8.370 nan 0.000 0.502 113 L N 0.429 121.637 121.223 -0.025 0.000 2.362 113 L HA -0.080 4.686 4.340 0.710 0.000 0.219 113 L C 1.726 178.595 176.870 -0.001 0.000 1.134 113 L CA 1.009 55.839 54.840 -0.018 0.000 0.807 113 L CB -0.736 41.302 42.059 -0.035 0.000 0.927 113 L HN 0.593 nan 8.230 nan 0.000 0.447 114 N N -0.333 118.368 118.700 0.002 0.000 2.609 114 N HA -0.177 4.989 4.740 0.710 0.000 0.190 114 N C 0.719 176.256 175.510 0.045 0.000 1.157 114 N CA 0.731 53.801 53.050 0.034 0.000 0.918 114 N CB -0.253 38.256 38.487 0.037 0.000 0.978 114 N HN 0.392 nan 8.380 nan 0.000 0.448 115 N N -0.081 118.636 118.700 0.028 0.000 2.251 115 N HA 0.154 5.320 4.740 0.710 0.000 0.217 115 N C -0.402 175.121 175.510 0.021 0.000 1.124 115 N CA -0.222 52.844 53.050 0.026 0.000 0.843 115 N CB 0.491 38.989 38.487 0.017 0.000 1.024 115 N HN 0.249 nan 8.380 nan 0.000 0.501 116 I N 1.428 122.012 120.570 0.023 0.000 3.425 116 I HA 0.019 4.615 4.170 0.710 0.000 0.298 116 I C 1.467 177.593 176.117 0.016 0.000 1.278 116 I CA 0.230 61.538 61.300 0.014 0.000 1.475 116 I CB -0.832 37.177 38.000 0.015 0.000 1.283 116 I HN 0.093 nan 8.210 nan 0.000 0.540 117 V N 2.361 122.286 119.914 0.017 0.000 2.343 117 V HA -0.168 4.378 4.120 0.710 0.000 0.247 117 V C 1.376 177.473 176.094 0.005 0.000 1.051 117 V CA 2.093 64.402 62.300 0.015 0.000 1.036 117 V CB -0.279 31.554 31.823 0.018 0.000 0.654 117 V HN 0.678 nan 8.190 nan 0.000 0.451 118 K N -2.562 117.837 120.400 -0.001 0.000 2.652 118 K HA 0.616 5.362 4.320 0.710 0.000 0.249 118 K C -0.192 176.393 176.600 -0.024 0.000 0.986 118 K CA 0.005 56.286 56.287 -0.011 0.000 0.867 118 K CB 0.012 32.507 32.500 -0.007 0.000 1.201 118 K HN 1.423 nan 8.250 nan 0.000 0.450 122 L N 2.207 123.441 121.223 0.018 0.000 2.375 122 L HA 0.477 5.243 4.340 0.710 0.000 0.268 122 L C 0.817 177.727 176.870 0.067 0.000 1.058 122 L CA -0.949 53.906 54.840 0.026 0.000 0.803 122 L CB 1.661 43.753 42.059 0.056 0.000 1.212 122 L HN 0.923 nan 8.230 nan 0.000 0.451 123 T N -3.630 110.980 114.554 0.094 0.000 2.816 123 T HA 0.071 4.847 4.350 0.710 0.000 0.282 123 T C 0.507 175.311 174.700 0.173 0.000 0.993 123 T CA -0.522 61.655 62.100 0.128 0.000 0.994 123 T CB 1.497 70.457 68.868 0.154 0.000 1.025 123 T HN 0.659 nan 8.240 nan 0.000 0.529 124 D N -0.371 120.123 120.400 0.156 0.000 2.149 124 D HA -0.102 4.964 4.640 0.710 0.000 0.201 124 D C 1.679 178.085 176.300 0.177 0.000 0.972 124 D CA 1.063 55.173 54.000 0.183 0.000 0.835 124 D CB -0.265 40.632 40.800 0.161 0.000 0.966 124 D HN 0.757 nan 8.370 nan 0.000 0.476 125 D N -0.979 119.506 120.400 0.142 0.000 2.116 125 D HA -0.242 4.824 4.640 0.710 0.000 0.193 125 D C 1.710 178.078 176.300 0.113 0.000 0.998 125 D CA 1.649 55.711 54.000 0.103 0.000 0.836 125 D CB -0.265 40.575 40.800 0.067 0.000 0.951 125 D HN 0.375 nan 8.370 nan 0.000 0.449 126 H N -1.268 117.880 119.070 0.130 0.000 2.363 126 H HA 0.067 5.048 4.556 0.709 0.000 0.301 126 H C 2.249 177.668 175.328 0.151 0.000 1.074 126 H CA 1.389 57.522 56.048 0.142 0.000 1.354 126 H CB 0.019 29.845 29.762 0.107 0.000 1.397 126 H HN 0.006 nan 8.280 nan 0.000 0.516 127 V N 0.727 120.806 119.914 0.276 0.000 2.324 127 V HA -0.334 4.212 4.120 0.710 0.000 0.250 127 V C 2.106 178.365 176.094 0.275 0.000 1.060 127 V CA 2.020 64.473 62.300 0.255 0.000 1.042 127 V CB -0.533 31.455 31.823 0.275 0.000 0.650 127 V HN 0.507 nan 8.190 nan 0.000 0.450 128 Q N -1.343 118.581 119.800 0.207 0.000 2.050 128 Q HA -0.202 4.563 4.340 0.710 0.000 0.202 128 Q C 2.188 178.320 176.000 0.221 0.000 0.980 128 Q CA 2.003 57.871 55.803 0.108 0.000 0.840 128 Q CB -0.243 28.470 28.738 -0.042 0.000 0.898 128 Q HN 0.636 nan 8.270 nan 0.000 0.424 129 F N 0.842 120.692 119.950 -0.167 0.000 2.206 129 F HA -0.072 4.882 4.527 0.712 0.000 0.298 129 F C 1.654 177.350 175.800 -0.173 0.000 1.090 129 F CA 0.931 58.637 58.000 -0.490 0.000 1.323 129 F CB -0.163 38.481 39.000 -0.593 0.000 1.028 129 F HN -0.031 nan 8.300 nan 0.000 0.492 130 L N -0.528 120.647 121.223 -0.080 0.000 1.988 130 L HA -0.235 4.531 4.340 0.710 0.000 0.207 130 L C 2.421 179.223 176.870 -0.114 0.000 1.071 130 L CA 0.802 55.559 54.840 -0.138 0.000 0.744 130 L CB -0.809 41.252 42.059 0.004 0.000 0.893 130 L HN 0.024 nan 8.230 nan 0.000 0.433 131 I N -0.715 119.881 120.570 0.044 0.000 2.286 131 I HA -0.311 4.285 4.170 0.710 0.000 0.248 131 I C 2.486 178.534 176.117 -0.116 0.000 1.115 131 I CA 1.499 62.840 61.300 0.068 0.000 1.392 131 I CB -1.229 36.963 38.000 0.320 0.000 1.065 131 I HN 0.273 nan 8.210 nan 0.000 0.418 132 Y N 1.999 122.121 120.300 -0.297 0.000 2.181 132 Y HA -0.256 4.722 4.550 0.713 0.000 0.288 132 Y C 2.645 178.288 175.900 -0.427 0.000 1.146 132 Y CA 1.865 59.589 58.100 -0.626 0.000 1.164 132 Y CB -0.321 37.873 38.460 -0.444 0.000 0.982 132 Y HN 0.230 nan 8.280 nan 0.000 0.515 133 Q N -0.115 119.407 119.800 -0.463 0.000 2.172 133 Q HA -0.093 4.672 4.340 0.710 0.000 0.200 133 Q C 2.304 178.060 176.000 -0.406 0.000 0.964 133 Q CA 1.636 57.138 55.803 -0.501 0.000 0.855 133 Q CB -0.079 28.349 28.738 -0.517 0.000 0.918 133 Q HN 0.566 nan 8.270 nan 0.000 0.444 134 I N 0.491 120.864 120.570 -0.328 0.000 2.208 134 I HA -0.317 4.279 4.170 0.710 0.000 0.245 134 I C 2.027 177.962 176.117 -0.303 0.000 1.097 134 I CA 1.195 62.332 61.300 -0.270 0.000 1.363 134 I CB -0.158 37.730 38.000 -0.187 0.000 1.051 134 I HN 0.204 nan 8.210 nan 0.000 0.413 135 L N -0.053 120.962 121.223 -0.346 0.000 2.056 135 L HA -0.176 4.590 4.340 0.710 0.000 0.207 135 L C 2.736 179.390 176.870 -0.361 0.000 1.078 135 L CA 1.152 55.799 54.840 -0.322 0.000 0.749 135 L CB -0.494 41.371 42.059 -0.323 0.000 0.901 135 L HN 0.145 nan 8.230 nan 0.000 0.433 136 R N 0.138 120.339 120.500 -0.499 0.000 2.096 136 R HA -0.176 4.590 4.340 0.710 0.000 0.240 136 R C 2.194 178.314 176.300 -0.300 0.000 1.139 136 R CA 1.787 57.658 56.100 -0.381 0.000 0.952 136 R CB -0.568 29.442 30.300 -0.483 0.000 0.854 136 R HN 0.395 nan 8.270 nan 0.000 0.436 137 G N 0.151 108.709 108.800 -0.403 0.000 2.421 137 G HA2 -0.182 4.204 3.960 0.710 0.000 0.217 137 G HA3 -0.182 4.204 3.960 0.710 0.000 0.217 137 G C 1.190 175.795 174.900 -0.492 0.000 1.143 137 G CA 0.128 44.845 45.100 -0.638 0.000 0.784 137 G HN 0.205 nan 8.290 nan 0.000 0.541 138 L N 0.703 121.676 121.223 -0.417 0.000 2.141 138 L HA 0.153 4.919 4.340 0.710 0.000 0.209 138 L C 2.628 179.183 176.870 -0.525 0.000 1.094 138 L CA 1.630 56.153 54.840 -0.529 0.000 0.763 138 L CB -0.548 41.236 42.059 -0.458 0.000 0.908 138 L HN 0.254 nan 8.230 nan 0.000 0.437 139 K N -1.578 118.652 120.400 -0.283 0.000 2.026 139 K HA -0.284 4.462 4.320 0.710 0.000 0.208 139 K C 2.333 178.893 176.600 -0.067 0.000 1.048 139 K CA 1.878 58.094 56.287 -0.117 0.000 0.929 139 K CB -0.464 32.012 32.500 -0.040 0.000 0.713 139 K HN 0.300 nan 8.250 nan 0.000 0.439 140 Y N 1.154 121.307 120.300 -0.245 0.000 2.181 140 Y HA -0.193 4.785 4.550 0.712 0.000 0.288 140 Y C 1.777 177.534 175.900 -0.238 0.000 1.146 140 Y CA 1.743 59.717 58.100 -0.209 0.000 1.164 140 Y CB -0.017 38.246 38.460 -0.328 0.000 0.982 140 Y HN 0.052 nan 8.280 nan 0.000 0.515 141 I N -0.788 119.658 120.570 -0.207 0.000 2.202 141 I HA -0.318 4.278 4.170 0.710 0.000 0.242 141 I C 2.122 178.172 176.117 -0.110 0.000 1.091 141 I CA 1.270 62.410 61.300 -0.267 0.000 1.368 141 I CB -0.540 37.262 38.000 -0.329 0.000 1.058 141 I HN 0.268 nan 8.210 nan 0.000 0.410 142 H N 0.415 119.405 119.070 -0.134 0.000 2.456 142 H HA -0.111 4.868 4.556 0.705 0.000 0.296 142 H C 2.551 177.821 175.328 -0.097 0.000 1.079 142 H CA 1.475 57.472 56.048 -0.084 0.000 1.322 142 H CB -0.533 29.202 29.762 -0.046 0.000 1.388 142 H HN 0.383 nan 8.280 nan 0.000 0.538 143 S N -0.221 115.467 115.700 -0.019 0.000 2.428 143 S HA 0.054 4.950 4.470 0.710 0.000 0.230 143 S C 1.994 176.538 174.600 -0.093 0.000 1.014 143 S CA 0.545 58.710 58.200 -0.057 0.000 0.957 143 S CB -0.082 63.062 63.200 -0.093 0.000 0.784 143 S HN 0.370 nan 8.310 nan 0.000 0.499 144 A N 1.349 124.069 122.820 -0.168 0.000 2.411 144 A HA 0.307 5.053 4.320 0.710 0.000 0.251 144 A C 0.305 177.871 177.584 -0.031 0.000 1.317 144 A CA 0.171 52.132 52.037 -0.127 0.000 0.904 144 A CB -0.513 18.310 19.000 -0.295 0.000 0.993 144 A HN 0.444 nan 8.150 nan 0.000 0.504 145 D N -1.057 119.336 120.400 -0.011 0.000 2.945 145 D HA -0.167 4.898 4.640 0.710 0.000 0.225 145 D C -0.205 176.120 176.300 0.042 0.000 1.158 145 D CA 0.991 55.001 54.000 0.017 0.000 0.805 145 D CB -1.778 39.038 40.800 0.026 0.000 1.098 145 D HN 0.562 nan 8.370 nan 0.000 0.426 146 I N 0.994 121.582 120.570 0.029 0.000 2.385 146 I HA 0.330 4.926 4.170 0.710 0.000 0.294 146 I C 0.887 177.088 176.117 0.140 0.000 0.988 146 I CA -0.671 60.662 61.300 0.055 0.000 1.265 146 I CB 1.375 39.342 38.000 -0.054 0.000 1.388 146 I HN -0.126 nan 8.210 nan 0.000 0.480 147 I N 4.768 125.420 120.570 0.137 0.000 2.404 147 I HA 0.202 4.798 4.170 0.710 0.000 0.293 147 I C 0.846 177.089 176.117 0.211 0.000 0.992 147 I CA -0.663 60.746 61.300 0.182 0.000 1.149 147 I CB 1.655 39.716 38.000 0.102 0.000 1.315 147 I HN 0.655 nan 8.210 nan 0.000 0.446 148 H N 6.041 125.218 119.070 0.178 0.000 2.256 148 H HA -0.050 4.930 4.556 0.706 0.000 0.299 148 H C 1.368 176.746 175.328 0.083 0.000 1.071 148 H CA 2.466 58.599 56.048 0.142 0.000 1.280 148 H CB 0.272 30.108 29.762 0.125 0.000 1.370 148 H HN 0.665 nan 8.280 nan 0.000 0.490 149 R N -2.235 118.244 120.500 -0.035 0.000 3.218 149 R HA -0.170 4.596 4.340 0.710 0.000 0.397 149 R C -0.506 175.722 176.300 -0.120 0.000 0.440 149 R CA 1.312 57.350 56.100 -0.103 0.000 1.454 149 R CB -1.575 28.657 30.300 -0.115 0.000 1.907 149 R HN 0.461 nan 8.270 nan 0.000 0.306 150 D N 0.570 120.827 120.400 -0.238 0.000 2.945 150 D HA 0.274 5.340 4.640 0.710 0.000 0.369 150 D C -0.897 175.542 176.300 0.231 0.000 1.294 150 D CA -0.162 53.813 54.000 -0.043 0.000 0.778 150 D CB 0.381 41.103 40.800 -0.130 0.000 1.188 150 D HN 0.107 nan 8.370 nan 0.000 0.479 151 L N 2.054 123.524 121.223 0.411 0.000 2.360 151 L HA 0.337 5.103 4.340 0.710 0.000 0.276 151 L C 0.308 177.178 176.870 0.001 0.000 1.121 151 L CA 0.286 55.262 54.840 0.227 0.000 0.845 151 L CB 0.428 42.559 42.059 0.120 0.000 1.143 151 L HN 0.183 nan 8.230 nan 0.000 0.452 152 K N 2.453 122.761 120.400 -0.153 0.000 2.555 152 K HA 0.456 5.202 4.320 0.710 0.000 0.279 152 K C -2.694 173.690 176.600 -0.361 0.000 0.986 152 K CA -1.669 54.334 56.287 -0.473 0.000 0.880 152 K CB 1.162 33.456 32.500 -0.344 0.000 1.474 152 K HN -0.049 nan 8.250 nan 0.000 0.433 153 P HA -0.296 nan 4.420 nan 0.000 0.218 153 P C 1.082 178.314 177.300 -0.113 0.000 1.154 153 P CA 2.204 65.188 63.100 -0.193 0.000 0.872 153 P CB 0.017 31.654 31.700 -0.106 0.000 0.790 154 S N -2.111 113.532 115.700 -0.095 0.000 2.481 154 S HA -0.068 4.828 4.470 0.710 0.000 0.231 154 S C 1.544 176.107 174.600 -0.062 0.000 0.996 154 S CA 0.880 59.048 58.200 -0.054 0.000 0.942 154 S CB -1.223 61.958 63.200 -0.031 0.000 0.768 154 S HN 0.287 nan 8.310 nan 0.000 0.520 155 N N 0.568 119.219 118.700 -0.081 0.000 2.398 155 N HA 0.264 5.430 4.740 0.710 0.000 0.188 155 N C -0.808 174.635 175.510 -0.112 0.000 1.122 155 N CA 0.064 53.064 53.050 -0.083 0.000 0.866 155 N CB 0.097 38.554 38.487 -0.050 0.000 0.970 155 N HN 0.359 nan 8.380 nan 0.000 0.462 156 L N 1.056 122.217 121.223 -0.104 0.000 2.343 156 L HA 0.581 5.347 4.340 0.710 0.000 0.278 156 L C -0.715 176.111 176.870 -0.074 0.000 0.996 156 L CA -0.744 54.033 54.840 -0.104 0.000 0.831 156 L CB 1.774 43.763 42.059 -0.117 0.000 1.232 156 L HN -0.123 nan 8.230 nan 0.000 0.413 157 A N 3.683 126.464 122.820 -0.066 0.000 2.317 157 A HA 0.868 5.614 4.320 0.710 0.000 0.327 157 A C -0.474 177.085 177.584 -0.042 0.000 1.178 157 A CA -0.554 51.458 52.037 -0.043 0.000 0.817 157 A CB 1.552 20.534 19.000 -0.031 0.000 1.189 157 A HN 0.515 nan 8.150 nan 0.000 0.489 158 V N 0.539 120.440 119.914 -0.023 0.000 2.789 158 V HA 0.606 5.152 4.120 0.710 0.000 0.311 158 V C -0.539 175.561 176.094 0.010 0.000 1.073 158 V CA -1.269 61.024 62.300 -0.012 0.000 0.921 158 V CB 1.724 33.546 31.823 -0.003 0.000 1.009 158 V HN 0.785 nan 8.190 nan 0.000 0.426 159 N N 1.679 120.391 118.700 0.020 0.000 2.405 159 N HA 0.328 5.494 4.740 0.710 0.000 0.269 159 N C 0.804 176.346 175.510 0.053 0.000 1.249 159 N CA -0.409 52.662 53.050 0.035 0.000 0.974 159 N CB 1.275 39.783 38.487 0.036 0.000 1.204 159 N HN 0.924 nan 8.380 nan 0.000 0.565 160 E N -0.196 120.035 120.200 0.053 0.000 2.216 160 E HA -0.138 4.638 4.350 0.710 0.000 0.192 160 E C 0.163 176.816 176.600 0.089 0.000 0.988 160 E CA 0.621 57.058 56.400 0.061 0.000 0.834 160 E CB 0.100 29.826 29.700 0.044 0.000 0.772 160 E HN 0.531 nan 8.360 nan 0.000 0.479 161 D N -0.843 119.609 120.400 0.087 0.000 2.378 161 D HA -0.107 4.958 4.640 0.710 0.000 0.227 161 D C 0.430 176.838 176.300 0.181 0.000 1.012 161 D CA 0.246 54.313 54.000 0.111 0.000 0.905 161 D CB -0.447 40.403 40.800 0.084 0.000 0.895 161 D HN 0.190 nan 8.370 nan 0.000 0.532 162 C N -0.246 119.161 119.300 0.178 0.000 4.534 162 C HA -0.122 4.764 4.460 0.710 0.000 0.275 162 C C -0.056 175.012 174.990 0.131 0.000 1.291 162 C CA -0.349 58.796 59.018 0.213 0.000 1.876 162 C CB -2.574 25.392 27.740 0.377 0.000 1.339 162 C HN 0.329 nan 8.230 nan 0.000 0.746 163 E N 0.423 120.674 120.200 0.085 0.000 2.290 163 E HA 0.585 5.361 4.350 0.710 0.000 0.277 163 E C -0.129 176.424 176.600 -0.079 0.000 1.035 163 E CA 0.022 56.417 56.400 -0.008 0.000 0.873 163 E CB 0.749 30.462 29.700 0.023 0.000 1.029 163 E HN 0.696 nan 8.360 nan 0.000 0.419 164 L N 2.836 123.957 121.223 -0.170 0.000 2.346 164 L HA 0.467 5.233 4.340 0.710 0.000 0.276 164 L C -0.748 176.039 176.870 -0.138 0.000 1.006 164 L CA -0.577 54.168 54.840 -0.159 0.000 0.817 164 L CB 1.077 42.999 42.059 -0.229 0.000 1.272 164 L HN 0.293 nan 8.230 nan 0.000 0.421 165 K N 5.428 125.766 120.400 -0.103 0.000 2.378 165 K HA 0.499 5.245 4.320 0.710 0.000 0.252 165 K C -1.122 175.430 176.600 -0.080 0.000 0.931 165 K CA -0.603 55.631 56.287 -0.087 0.000 0.794 165 K CB 2.435 34.901 32.500 -0.057 0.000 1.181 165 K HN 0.513 nan 8.250 nan 0.000 0.425 166 I N 4.412 124.935 120.570 -0.077 0.000 2.505 166 I HA -0.018 4.578 4.170 0.710 0.000 0.287 166 I C -0.098 176.056 176.117 0.062 0.000 1.104 166 I CA -0.341 60.928 61.300 -0.051 0.000 1.387 166 I CB 0.032 37.991 38.000 -0.068 0.000 1.404 166 I HN 0.246 nan 8.210 nan 0.000 0.528 167 L N 5.925 127.119 121.223 -0.049 0.000 2.479 167 L HA 0.135 4.901 4.340 0.710 0.000 0.248 167 L C 0.310 177.001 176.870 -0.297 0.000 1.205 167 L CA -0.214 54.542 54.840 -0.139 0.000 0.817 167 L CB -0.013 41.971 42.059 -0.126 0.000 1.162 167 L HN 0.452 nan 8.230 nan 0.000 0.486 168 D N 1.732 121.824 120.400 -0.513 0.000 2.389 168 D HA -0.006 5.060 4.640 0.710 0.000 0.278 168 D C -0.020 176.044 176.300 -0.395 0.000 1.398 168 D CA 0.157 53.578 54.000 -0.965 0.000 1.090 168 D CB -0.839 39.528 40.800 -0.722 0.000 1.108 168 D HN 0.295 nan 8.370 nan 0.000 0.532 169 F N 0.538 120.700 119.950 0.354 0.000 2.084 169 F HA 0.173 5.126 4.527 0.710 0.000 0.317 169 F C 1.088 176.908 175.800 0.034 0.000 1.090 169 F CA -0.437 57.770 58.000 0.345 0.000 0.769 169 F CB -0.919 38.180 39.000 0.165 0.000 0.711 169 F HN 0.247 nan 8.300 nan 0.000 0.487 170 G N 2.249 110.980 108.800 -0.114 0.000 2.523 170 G HA2 0.607 4.993 3.960 0.710 0.000 0.291 170 G HA3 0.607 4.993 3.960 0.710 0.000 0.291 170 G C -0.999 173.801 174.900 -0.167 0.000 1.450 170 G CA -0.616 44.392 45.100 -0.153 0.000 0.790 170 G HN 0.846 nan 8.290 nan 0.000 0.496 184 A N -0.372 121.984 122.820 -0.774 0.000 1.826 184 A HA -0.012 4.734 4.320 0.710 0.000 0.214 184 A C 2.149 179.603 177.584 -0.218 0.000 1.212 184 A CA 2.997 54.699 52.037 -0.559 0.000 0.605 184 A CB -1.088 17.784 19.000 -0.214 0.000 0.861 184 A HN 0.779 nan 8.150 nan 0.000 0.447 185 T N -0.596 113.901 114.554 -0.094 0.000 2.653 185 T HA -0.230 4.546 4.350 0.710 0.000 0.268 185 T C 2.062 176.827 174.700 0.108 0.000 1.035 185 T CA 1.932 64.069 62.100 0.061 0.000 1.154 185 T CB -0.336 68.545 68.868 0.020 0.000 0.862 185 T HN 0.523 nan 8.240 nan 0.000 0.441 186 R N -0.403 120.075 120.500 -0.036 0.000 2.134 186 R HA -0.180 4.586 4.340 0.710 0.000 0.248 186 R C 2.060 178.463 176.300 0.171 0.000 1.143 186 R CA 2.100 58.230 56.100 0.049 0.000 0.957 186 R CB -0.331 29.972 30.300 0.006 0.000 0.867 186 R HN 0.451 nan 8.270 nan 0.000 0.441 187 W N -0.636 120.651 121.300 -0.022 0.000 2.538 187 W HA -0.105 4.981 4.660 0.710 0.000 0.254 187 W C 0.656 176.928 176.519 -0.412 0.000 1.249 187 W CA 0.542 57.726 57.345 -0.269 0.000 1.253 187 W CB -0.467 28.689 29.460 -0.507 0.000 1.130 187 W HN 0.276 nan 8.180 nan 0.000 0.618 188 Y N -1.141 119.398 120.300 0.398 0.000 2.641 188 Y HA 0.296 5.272 4.550 0.711 0.000 0.248 188 Y C 0.943 177.070 175.900 0.379 0.000 1.170 188 Y CA -0.748 57.570 58.100 0.362 0.000 1.201 188 Y CB -0.067 38.542 38.460 0.248 0.000 1.232 188 Y HN -0.395 nan 8.280 nan 0.000 0.537 189 R N 1.698 122.420 120.500 0.371 0.000 2.368 189 R HA 0.684 5.450 4.340 0.710 0.000 0.302 189 R C 0.033 176.322 176.300 -0.019 0.000 1.002 189 R CA -0.338 55.858 56.100 0.159 0.000 0.929 189 R CB 0.646 30.956 30.300 0.017 0.000 1.073 189 R HN 0.212 nan 8.270 nan 0.000 0.464 190 A N 5.804 128.491 122.820 -0.222 0.000 2.498 190 A HA 0.197 4.943 4.320 0.710 0.000 0.239 190 A C -1.644 175.478 177.584 -0.770 0.000 1.068 190 A CA -1.025 50.517 52.037 -0.826 0.000 0.766 190 A CB 0.023 18.719 19.000 -0.506 0.000 1.003 190 A HN 0.770 nan 8.150 nan 0.000 0.497 191 P HA -0.074 nan 4.420 nan 0.000 0.242 191 P C 0.344 177.331 177.300 -0.523 0.000 1.197 191 P CA 1.082 63.795 63.100 -0.645 0.000 0.765 191 P CB 0.038 31.345 31.700 -0.656 0.000 0.936 192 E N -0.138 119.685 120.200 -0.630 0.000 2.447 192 E HA 0.108 4.884 4.350 0.710 0.000 0.195 192 E C 0.560 176.910 176.600 -0.417 0.000 1.028 192 E CA 0.118 56.062 56.400 -0.760 0.000 0.876 192 E CB -0.289 28.833 29.700 -0.964 0.000 0.885 192 E HN 0.259 nan 8.360 nan 0.000 0.500 193 I N 1.295 121.610 120.570 -0.424 0.000 2.395 193 I HA 0.317 4.913 4.170 0.710 0.000 0.282 193 I C 0.182 176.140 176.117 -0.266 0.000 1.107 193 I CA -0.004 61.093 61.300 -0.338 0.000 1.210 193 I CB 0.164 37.811 38.000 -0.587 0.000 1.456 193 I HN 0.112 nan 8.210 nan 0.000 0.504 194 M N 2.067 121.568 119.600 -0.166 0.000 1.361 194 M HA 0.112 5.018 4.480 0.710 0.000 0.169 194 M C -0.354 175.887 176.300 -0.099 0.000 1.136 194 M CA -0.051 55.048 55.300 -0.335 0.000 0.595 194 M CB 0.554 32.887 32.600 -0.445 0.000 1.679 194 M HN 0.149 nan 8.290 nan 0.000 0.645 195 L N 2.910 124.126 121.223 -0.012 0.000 2.453 195 L HA 0.082 4.848 4.340 0.710 0.000 0.272 195 L C 0.031 177.104 176.870 0.337 0.000 1.182 195 L CA -0.029 54.903 54.840 0.153 0.000 0.858 195 L CB 0.014 42.230 42.059 0.263 0.000 1.120 195 L HN 0.280 nan 8.230 nan 0.000 0.474 196 N N 3.648 122.479 118.700 0.220 0.000 2.416 196 N HA 0.130 5.295 4.740 0.710 0.000 0.265 196 N C -1.053 174.633 175.510 0.292 0.000 1.195 196 N CA 0.180 53.373 53.050 0.238 0.000 0.943 196 N CB 0.342 38.883 38.487 0.090 0.000 1.115 196 N HN 0.356 nan 8.380 nan 0.000 0.481 197 W N 2.438 123.810 121.300 0.118 0.000 2.762 197 W HA 0.280 5.365 4.660 0.709 0.000 0.355 197 W C 0.382 176.931 176.519 0.051 0.000 1.124 197 W CA -0.778 56.611 57.345 0.074 0.000 1.141 197 W CB 1.200 30.723 29.460 0.105 0.000 1.432 197 W HN 0.333 nan 8.180 nan 0.000 0.586 198 M N -0.260 119.414 119.600 0.124 0.000 2.289 198 M HA 0.091 4.997 4.480 0.710 0.000 0.335 198 M C -0.528 175.614 176.300 -0.264 0.000 0.961 198 M CA 0.374 55.579 55.300 -0.158 0.000 1.018 198 M CB 0.287 32.892 32.600 0.008 0.000 1.678 198 M HN 0.152 nan 8.290 nan 0.000 0.589 199 H N 0.460 119.330 119.070 -0.333 0.000 2.718 199 H HA 0.518 5.501 4.556 0.712 0.000 0.295 199 H C -1.517 173.667 175.328 -0.240 0.000 1.051 199 H CA -0.947 54.926 56.048 -0.292 0.000 1.260 199 H CB 0.177 29.897 29.762 -0.070 0.000 1.403 199 H HN 0.201 nan 8.280 nan 0.000 0.488 200 Y N 0.798 121.167 120.300 0.116 0.000 2.406 200 Y HA 0.271 5.245 4.550 0.707 0.000 0.340 200 Y C -0.067 175.814 175.900 -0.031 0.000 0.975 200 Y CA -1.565 56.516 58.100 -0.031 0.000 1.056 200 Y CB 0.889 39.275 38.460 -0.123 0.000 1.210 200 Y HN 0.518 nan 8.280 nan 0.000 0.448 201 N N 1.260 120.029 118.700 0.115 0.000 2.374 201 N HA 0.078 5.244 4.740 0.710 0.000 0.284 201 N C 0.514 176.016 175.510 -0.015 0.000 1.280 201 N CA -0.269 52.801 53.050 0.033 0.000 0.963 201 N CB 0.358 38.843 38.487 -0.004 0.000 1.141 201 N HN 0.894 nan 8.380 nan 0.000 0.565 202 Q N -1.361 118.355 119.800 -0.139 0.000 2.197 202 Q HA -0.153 4.613 4.340 0.710 0.000 0.207 202 Q C 1.389 177.263 176.000 -0.211 0.000 0.984 202 Q CA 2.368 57.949 55.803 -0.370 0.000 0.869 202 Q CB -0.560 27.760 28.738 -0.697 0.000 0.906 202 Q HN 0.906 nan 8.270 nan 0.000 0.426 203 T N -1.935 112.575 114.554 -0.073 0.000 3.072 203 T HA -0.056 4.720 4.350 0.710 0.000 0.266 203 T C 1.873 176.622 174.700 0.082 0.000 1.127 203 T CA 0.787 62.907 62.100 0.033 0.000 1.107 203 T CB -0.570 68.320 68.868 0.035 0.000 0.910 203 T HN 0.275 nan 8.240 nan 0.000 0.513 204 V N 0.193 120.126 119.914 0.032 0.000 2.453 204 V HA -0.189 4.357 4.120 0.710 0.000 0.252 204 V C 2.010 178.191 176.094 0.145 0.000 1.068 204 V CA 2.098 64.411 62.300 0.022 0.000 1.070 204 V CB -0.776 30.988 31.823 -0.099 0.000 0.664 204 V HN 0.280 nan 8.190 nan 0.000 0.461 205 D N 0.260 120.766 120.400 0.177 0.000 2.194 205 D HA 0.038 5.104 4.640 0.710 0.000 0.204 205 D C 2.165 178.600 176.300 0.225 0.000 0.964 205 D CA 1.060 55.202 54.000 0.237 0.000 0.846 205 D CB -0.016 40.980 40.800 0.326 0.000 0.962 205 D HN 0.426 nan 8.370 nan 0.000 0.490 206 I N 0.536 121.240 120.570 0.222 0.000 2.361 206 I HA -0.205 4.390 4.170 0.710 0.000 0.251 206 I C 2.294 178.532 176.117 0.202 0.000 1.133 206 I CA 0.640 62.048 61.300 0.180 0.000 1.413 206 I CB -0.947 37.148 38.000 0.159 0.000 1.073 206 I HN 0.278 nan 8.210 nan 0.000 0.424 207 W N 2.095 123.444 121.300 0.082 0.000 2.355 207 W HA -0.216 4.869 4.660 0.708 0.000 0.309 207 W C 2.476 179.084 176.519 0.147 0.000 1.206 207 W CA 1.786 59.192 57.345 0.102 0.000 1.284 207 W CB -0.218 29.281 29.460 0.064 0.000 1.145 207 W HN 0.099 nan 8.180 nan 0.000 0.502 208 S N 0.931 116.844 115.700 0.356 0.000 2.368 208 S HA -0.195 4.701 4.470 0.710 0.000 0.225 208 S C 1.855 176.550 174.600 0.158 0.000 1.030 208 S CA 1.707 60.091 58.200 0.306 0.000 0.999 208 S CB -0.889 62.483 63.200 0.287 0.000 0.844 208 S HN 0.129 nan 8.310 nan 0.000 0.459 209 V N 1.957 121.930 119.914 0.099 0.000 2.332 209 V HA -0.188 4.358 4.120 0.710 0.000 0.248 209 V C 2.653 178.752 176.094 0.008 0.000 1.055 209 V CA 1.977 64.302 62.300 0.041 0.000 1.038 209 V CB -1.603 30.242 31.823 0.036 0.000 0.651 209 V HN 0.600 nan 8.190 nan 0.000 0.450 210 G N -1.283 107.491 108.800 -0.043 0.000 2.440 210 G HA2 -0.279 4.107 3.960 0.710 0.000 0.218 210 G HA3 -0.279 4.107 3.960 0.710 0.000 0.218 210 G C 1.740 176.539 174.900 -0.169 0.000 1.154 210 G CA 1.332 46.347 45.100 -0.142 0.000 0.767 210 G HN 0.538 nan 8.290 nan 0.000 0.552 211 C N 0.190 119.411 119.300 -0.132 0.000 2.429 211 C HA 0.062 4.947 4.460 0.710 0.000 0.277 211 C C 2.852 177.917 174.990 0.124 0.000 1.262 211 C CA 0.463 59.465 59.018 -0.027 0.000 1.733 211 C CB -0.942 26.904 27.740 0.177 0.000 2.010 211 C HN 0.476 nan 8.230 nan 0.000 0.483 212 I N 0.246 120.910 120.570 0.157 0.000 2.202 212 I HA -0.265 4.331 4.170 0.710 0.000 0.242 212 I C 2.660 178.803 176.117 0.043 0.000 1.091 212 I CA 1.621 62.985 61.300 0.107 0.000 1.368 212 I CB -0.431 37.569 38.000 0.001 0.000 1.058 212 I HN 0.364 nan 8.210 nan 0.000 0.410 213 M N 0.624 120.225 119.600 0.002 0.000 2.117 213 M HA -0.219 4.687 4.480 0.710 0.000 0.262 213 M C 2.469 178.720 176.300 -0.082 0.000 1.065 213 M CA 2.094 57.383 55.300 -0.019 0.000 1.114 213 M CB -0.153 32.429 32.600 -0.030 0.000 1.361 213 M HN 0.281 nan 8.290 nan 0.000 0.408 214 A N 0.285 123.015 122.820 -0.149 0.000 1.903 214 A HA -0.300 4.446 4.320 0.710 0.000 0.219 214 A C 1.941 179.514 177.584 -0.019 0.000 1.191 214 A CA 2.382 54.327 52.037 -0.154 0.000 0.638 214 A CB -1.084 17.845 19.000 -0.119 0.000 0.823 214 A HN 0.732 nan 8.150 nan 0.000 0.451 215 E N -0.371 119.831 120.200 0.003 0.000 2.072 215 E HA -0.133 4.643 4.350 0.710 0.000 0.191 215 E C 1.991 178.614 176.600 0.038 0.000 0.985 215 E CA 1.046 57.466 56.400 0.033 0.000 0.801 215 E CB -0.203 29.556 29.700 0.099 0.000 0.750 215 E HN 0.654 nan 8.360 nan 0.000 0.452 216 L N 0.496 121.743 121.223 0.041 0.000 2.046 216 L HA -0.185 4.581 4.340 0.710 0.000 0.208 216 L C 2.547 179.445 176.870 0.048 0.000 1.077 216 L CA 0.827 55.696 54.840 0.047 0.000 0.747 216 L CB -0.411 41.685 42.059 0.061 0.000 0.896 216 L HN 0.232 nan 8.230 nan 0.000 0.432 217 L N -1.119 120.127 121.223 0.039 0.000 2.275 217 L HA -0.143 4.623 4.340 0.710 0.000 0.215 217 L C 2.176 179.077 176.870 0.051 0.000 1.119 217 L CA 1.047 55.913 54.840 0.043 0.000 0.790 217 L CB -0.321 41.739 42.059 0.001 0.000 0.919 217 L HN 0.253 nan 8.230 nan 0.000 0.443 218 T N -2.284 112.297 114.554 0.046 0.000 2.989 218 T HA 0.205 4.981 4.350 0.710 0.000 0.250 218 T C 1.167 175.873 174.700 0.010 0.000 0.981 218 T CA 0.662 62.785 62.100 0.037 0.000 0.980 218 T CB 0.786 69.688 68.868 0.057 0.000 1.133 218 T HN 0.413 nan 8.240 nan 0.000 0.489 219 G N 2.466 111.274 108.800 0.013 0.000 2.143 219 G HA2 -0.234 4.152 3.960 0.710 0.000 0.249 219 G HA3 -0.234 4.152 3.960 0.710 0.000 0.249 219 G C -0.027 174.868 174.900 -0.008 0.000 0.981 219 G CA 0.224 45.328 45.100 0.007 0.000 0.665 219 G HN 0.599 nan 8.290 nan 0.000 0.528 220 R N -0.694 119.789 120.500 -0.029 0.000 2.740 220 R HA 0.671 5.437 4.340 0.710 0.000 0.273 220 R C -0.115 176.120 176.300 -0.108 0.000 0.998 220 R CA -0.219 55.836 56.100 -0.074 0.000 0.900 220 R CB 0.997 31.232 30.300 -0.107 0.000 1.223 220 R HN 0.310 nan 8.270 nan 0.000 0.466 221 T N 1.242 115.688 114.554 -0.180 0.000 2.799 221 T HA 0.060 4.836 4.350 0.710 0.000 0.296 221 T C 1.046 175.542 174.700 -0.339 0.000 0.947 221 T CA -0.539 61.408 62.100 -0.253 0.000 1.141 221 T CB 0.490 69.098 68.868 -0.434 0.000 0.891 221 T HN 0.535 nan 8.240 nan 0.000 0.533 222 L N 5.077 126.066 121.223 -0.391 0.000 2.079 222 L HA 0.278 5.044 4.340 0.710 0.000 0.210 222 L C 0.435 176.873 176.870 -0.719 0.000 1.081 222 L CA 1.682 56.130 54.840 -0.653 0.000 0.752 222 L CB -0.328 41.173 42.059 -0.931 0.000 0.896 222 L HN 0.819 nan 8.230 nan 0.000 0.433 223 F N 0.704 120.525 119.950 -0.215 0.000 2.622 223 F HA 0.359 5.311 4.527 0.709 0.000 0.338 223 F C -2.041 173.538 175.800 -0.367 0.000 1.334 223 F CA -1.690 56.199 58.000 -0.185 0.000 1.179 223 F CB 0.668 39.649 39.000 -0.033 0.000 1.471 223 F HN -0.017 nan 8.300 nan 0.000 0.576 224 P HA 0.140 nan 4.420 nan 0.000 0.219 224 P C 0.561 177.686 177.300 -0.290 0.000 1.832 224 P CA 0.235 62.822 63.100 -0.856 0.000 1.014 224 P CB 0.329 31.559 31.700 -0.783 0.000 1.939 225 G N 0.953 109.766 108.800 0.022 0.000 2.606 225 G HA2 0.266 4.652 3.960 0.710 0.000 0.252 225 G HA3 0.266 4.652 3.960 0.710 0.000 0.252 225 G C 1.014 176.086 174.900 0.286 0.000 1.206 225 G CA -0.170 45.034 45.100 0.174 0.000 0.861 225 G HN 0.307 nan 8.290 nan 0.000 0.561 226 T N -2.855 111.812 114.554 0.188 0.000 3.040 226 T HA 0.291 5.067 4.350 0.710 0.000 0.250 226 T C 0.156 174.937 174.700 0.135 0.000 1.058 226 T CA 0.691 62.894 62.100 0.172 0.000 0.988 226 T CB -0.127 68.807 68.868 0.110 0.000 0.993 226 T HN 0.706 nan 8.240 nan 0.000 0.519 227 D N -1.363 119.122 120.400 0.143 0.000 2.769 227 D HA 0.215 5.281 4.640 0.710 0.000 0.309 227 D C -0.268 176.149 176.300 0.195 0.000 1.315 227 D CA -0.818 53.251 54.000 0.114 0.000 0.780 227 D CB -0.076 40.752 40.800 0.046 0.000 1.312 227 D HN -0.177 nan 8.370 nan 0.000 0.437 228 H N -0.445 118.626 119.070 0.001 0.000 2.543 228 H HA 0.083 5.064 4.556 0.709 0.000 0.286 228 H C 1.235 176.527 175.328 -0.061 0.000 1.037 228 H CA 0.773 56.804 56.048 -0.029 0.000 1.250 228 H CB 0.042 29.775 29.762 -0.048 0.000 1.373 228 H HN 0.338 nan 8.280 nan 0.000 0.580 229 I N -0.596 120.015 120.570 0.068 0.000 2.556 229 I HA -0.112 4.484 4.170 0.710 0.000 0.251 229 I C 2.048 178.201 176.117 0.060 0.000 1.105 229 I CA 0.790 62.097 61.300 0.012 0.000 1.436 229 I CB -0.483 37.534 38.000 0.028 0.000 1.139 229 I HN 0.130 nan 8.210 nan 0.000 0.438 230 D N 0.865 121.311 120.400 0.077 0.000 2.149 230 D HA -0.234 4.832 4.640 0.710 0.000 0.201 230 D C 2.105 178.447 176.300 0.069 0.000 0.972 230 D CA 1.248 55.295 54.000 0.078 0.000 0.835 230 D CB 0.156 41.006 40.800 0.084 0.000 0.966 230 D HN 0.103 nan 8.370 nan 0.000 0.476 231 Q N 0.144 119.992 119.800 0.080 0.000 2.061 231 Q HA -0.097 4.669 4.340 0.710 0.000 0.204 231 Q C 2.258 178.238 176.000 -0.032 0.000 0.984 231 Q CA 1.349 57.188 55.803 0.059 0.000 0.846 231 Q CB -0.643 28.146 28.738 0.085 0.000 0.902 231 Q HN 0.411 nan 8.270 nan 0.000 0.421 232 L N -0.100 121.102 121.223 -0.035 0.000 2.046 232 L HA -0.200 4.566 4.340 0.710 0.000 0.208 232 L C 2.296 179.157 176.870 -0.015 0.000 1.077 232 L CA 1.503 56.309 54.840 -0.057 0.000 0.747 232 L CB -0.207 41.835 42.059 -0.028 0.000 0.896 232 L HN 0.206 nan 8.230 nan 0.000 0.432 233 K N -0.475 119.946 120.400 0.035 0.000 2.057 233 K HA -0.155 4.591 4.320 0.710 0.000 0.206 233 K C 2.042 178.660 176.600 0.030 0.000 1.050 233 K CA 1.151 57.468 56.287 0.051 0.000 0.935 233 K CB -0.155 32.388 32.500 0.071 0.000 0.715 233 K HN 0.289 nan 8.250 nan 0.000 0.439 234 L N 0.813 122.049 121.223 0.022 0.000 2.046 234 L HA -0.207 4.559 4.340 0.710 0.000 0.208 234 L C 2.360 179.240 176.870 0.018 0.000 1.077 234 L CA 1.217 56.097 54.840 0.066 0.000 0.747 234 L CB -0.450 41.685 42.059 0.127 0.000 0.896 234 L HN 0.190 nan 8.230 nan 0.000 0.432 235 I N -0.252 120.172 120.570 -0.244 0.000 2.226 235 I HA -0.310 4.286 4.170 0.710 0.000 0.245 235 I C 2.324 178.413 176.117 -0.046 0.000 1.100 235 I CA 1.401 62.444 61.300 -0.429 0.000 1.374 235 I CB -0.184 37.547 38.000 -0.449 0.000 1.057 235 I HN 0.228 nan 8.210 nan 0.000 0.413 236 L N 0.026 121.245 121.223 -0.005 0.000 2.313 236 L HA -0.090 4.676 4.340 0.710 0.000 0.214 236 L C 2.588 179.509 176.870 0.084 0.000 1.119 236 L CA 0.635 55.507 54.840 0.052 0.000 0.809 236 L CB -0.496 41.589 42.059 0.044 0.000 0.933 236 L HN 0.176 nan 8.230 nan 0.000 0.449 237 R N 0.389 120.938 120.500 0.081 0.000 2.193 237 R HA -0.172 4.594 4.340 0.710 0.000 0.229 237 R C 2.066 178.437 176.300 0.119 0.000 1.110 237 R CA 1.162 57.314 56.100 0.086 0.000 0.988 237 R CB 0.033 30.375 30.300 0.069 0.000 0.871 237 R HN 0.258 nan 8.270 nan 0.000 0.458 238 L N -0.592 120.740 121.223 0.182 0.000 2.269 238 L HA 0.052 4.818 4.340 0.710 0.000 0.200 238 L C 1.797 178.870 176.870 0.337 0.000 1.069 238 L CA 0.858 55.833 54.840 0.224 0.000 0.804 238 L CB 0.445 42.656 42.059 0.253 0.000 0.987 238 L HN 0.087 nan 8.230 nan 0.000 0.468 239 V N -2.327 117.786 119.914 0.332 0.000 3.590 239 V HA 0.563 5.109 4.120 0.710 0.000 0.265 239 V C 0.999 177.212 176.094 0.199 0.000 1.239 239 V CA 0.221 62.724 62.300 0.337 0.000 1.117 239 V CB -1.178 30.875 31.823 0.384 0.000 0.818 239 V HN 0.574 nan 8.190 nan 0.000 0.451 240 G N 1.211 110.104 108.800 0.155 0.000 2.733 240 G HA2 -0.102 4.284 3.960 0.710 0.000 0.686 240 G HA3 -0.102 4.284 3.960 0.710 0.000 0.686 240 G C -0.214 174.733 174.900 0.078 0.000 1.373 240 G CA -0.346 44.814 45.100 0.101 0.000 0.838 240 G HN 1.304 nan 8.290 nan 0.000 0.588 241 T N 0.827 115.415 114.554 0.057 0.000 2.937 241 T HA 0.460 5.236 4.350 0.710 0.000 0.316 241 T C -1.857 172.869 174.700 0.045 0.000 1.079 241 T CA -0.165 61.962 62.100 0.045 0.000 1.131 241 T CB 0.675 69.562 68.868 0.031 0.000 1.000 241 T HN 0.594 nan 8.240 nan 0.000 0.549 242 P HA 0.349 nan 4.420 nan 0.000 0.268 242 P C 0.543 177.865 177.300 0.035 0.000 1.205 242 P CA -0.192 62.932 63.100 0.042 0.000 0.771 242 P CB 0.289 32.019 31.700 0.049 0.000 0.858 243 G N 0.716 109.536 108.800 0.032 0.000 2.535 243 G HA2 0.402 4.788 3.960 0.710 0.000 0.303 243 G HA3 0.402 4.788 3.960 0.710 0.000 0.303 243 G C 1.040 175.956 174.900 0.026 0.000 1.237 243 G CA -0.172 44.944 45.100 0.026 0.000 0.986 243 G HN 0.460 nan 8.290 nan 0.000 0.494 244 A N -0.791 122.042 122.820 0.020 0.000 2.032 244 A HA -0.111 4.635 4.320 0.710 0.000 0.221 244 A C 2.061 179.658 177.584 0.022 0.000 1.165 244 A CA 2.133 54.181 52.037 0.019 0.000 0.645 244 A CB -0.373 18.636 19.000 0.014 0.000 0.807 244 A HN 0.727 nan 8.150 nan 0.000 0.453 245 E N -0.251 119.962 120.200 0.023 0.000 2.106 245 E HA -0.169 4.607 4.350 0.710 0.000 0.192 245 E C 1.764 178.384 176.600 0.033 0.000 0.984 245 E CA 1.478 57.892 56.400 0.024 0.000 0.806 245 E CB -0.259 29.453 29.700 0.021 0.000 0.750 245 E HN 0.465 nan 8.360 nan 0.000 0.458 246 L N 0.781 122.026 121.223 0.038 0.000 2.249 246 L HA 0.108 4.874 4.340 0.710 0.000 0.207 246 L C 2.328 179.239 176.870 0.069 0.000 1.090 246 L CA 0.919 55.790 54.840 0.052 0.000 0.802 246 L CB -0.562 41.525 42.059 0.045 0.000 0.947 246 L HN 0.110 nan 8.230 nan 0.000 0.453 247 L N -0.425 120.831 121.223 0.055 0.000 2.042 247 L HA -0.253 4.512 4.340 0.710 0.000 0.210 247 L C 2.533 179.427 176.870 0.041 0.000 1.076 247 L CA 1.368 56.238 54.840 0.051 0.000 0.749 247 L CB -0.617 41.462 42.059 0.034 0.000 0.893 247 L HN 0.232 nan 8.230 nan 0.000 0.432 248 K N 0.358 120.778 120.400 0.033 0.000 2.144 248 K HA -0.245 4.501 4.320 0.710 0.000 0.209 248 K C 1.726 178.345 176.600 0.031 0.000 1.047 248 K CA 1.720 58.023 56.287 0.026 0.000 0.927 248 K CB -0.058 32.456 32.500 0.023 0.000 0.716 248 K HN 0.298 nan 8.250 nan 0.000 0.454 249 K N 0.114 120.547 120.400 0.055 0.000 2.374 249 K HA 0.135 4.880 4.320 0.710 0.000 0.196 249 K C -0.211 176.455 176.600 0.110 0.000 1.023 249 K CA -0.108 56.222 56.287 0.073 0.000 1.103 249 K CB 0.618 33.169 32.500 0.085 0.000 0.848 249 K HN 0.004 nan 8.250 nan 0.000 0.528 250 I N 2.503 123.129 120.570 0.093 0.000 2.329 250 I HA -0.030 4.565 4.170 0.710 0.000 0.295 250 I C 1.593 177.635 176.117 -0.125 0.000 1.109 250 I CA 0.377 61.701 61.300 0.039 0.000 1.297 250 I CB 0.260 38.288 38.000 0.047 0.000 1.433 250 I HN 0.113 nan 8.210 nan 0.000 0.509 251 S N 3.949 119.513 115.700 -0.226 0.000 2.368 251 S HA -0.113 4.782 4.470 0.710 0.000 0.225 251 S C 1.225 175.664 174.600 -0.268 0.000 1.030 251 S CA 0.507 58.566 58.200 -0.235 0.000 0.999 251 S CB -0.177 62.863 63.200 -0.266 0.000 0.844 251 S HN 0.647 nan 8.310 nan 0.000 0.459 252 S N 1.288 116.734 115.700 -0.424 0.000 2.525 252 S HA 0.130 5.026 4.470 0.710 0.000 0.285 252 S C 0.742 175.206 174.600 -0.227 0.000 1.283 252 S CA -0.392 57.591 58.200 -0.362 0.000 1.072 252 S CB 0.616 63.497 63.200 -0.532 0.000 0.867 252 S HN 0.486 nan 8.310 nan 0.000 0.492 253 E N 3.071 123.182 120.200 -0.149 0.000 2.072 253 E HA -0.080 4.696 4.350 0.710 0.000 0.190 253 E C 2.301 178.866 176.600 -0.058 0.000 0.982 253 E CA 1.479 57.827 56.400 -0.088 0.000 0.803 253 E CB -0.175 29.484 29.700 -0.067 0.000 0.755 253 E HN 0.854 nan 8.360 nan 0.000 0.453 254 S N 0.944 116.609 115.700 -0.060 0.000 2.368 254 S HA -0.088 4.808 4.470 0.710 0.000 0.224 254 S C 2.311 176.923 174.600 0.019 0.000 1.029 254 S CA 0.816 59.008 58.200 -0.014 0.000 0.988 254 S CB -0.499 62.690 63.200 -0.018 0.000 0.838 254 S HN 0.262 nan 8.310 nan 0.000 0.462 255 A N 2.433 125.230 122.820 -0.038 0.000 1.915 255 A HA -0.203 4.542 4.320 0.710 0.000 0.220 255 A C 2.419 180.039 177.584 0.060 0.000 1.198 255 A CA 1.981 54.017 52.037 -0.001 0.000 0.647 255 A CB -0.850 18.058 19.000 -0.153 0.000 0.825 255 A HN 0.587 nan 8.150 nan 0.000 0.456 256 R N -1.052 119.451 120.500 0.005 0.000 2.115 256 R HA -0.060 4.706 4.340 0.710 0.000 0.226 256 R C 2.282 178.601 176.300 0.032 0.000 1.100 256 R CA 1.159 57.271 56.100 0.020 0.000 0.980 256 R CB -0.332 29.960 30.300 -0.012 0.000 0.875 256 R HN 0.760 nan 8.270 nan 0.000 0.445 257 N N -0.474 118.246 118.700 0.034 0.000 2.080 257 N HA -0.222 4.943 4.740 0.710 0.000 0.189 257 N C 1.702 177.241 175.510 0.049 0.000 1.036 257 N CA 1.173 54.242 53.050 0.032 0.000 0.846 257 N CB -0.068 38.439 38.487 0.033 0.000 1.015 257 N HN 0.142 nan 8.380 nan 0.000 0.423 258 Y N 1.443 121.741 120.300 -0.004 0.000 2.070 258 Y HA -0.207 4.769 4.550 0.710 0.000 0.280 258 Y C 2.254 178.160 175.900 0.010 0.000 1.148 258 Y CA 1.532 59.635 58.100 0.006 0.000 1.125 258 Y CB -0.373 38.094 38.460 0.012 0.000 0.975 258 Y HN 0.051 nan 8.280 nan 0.000 0.492 259 I N 0.338 120.989 120.570 0.136 0.000 2.394 259 I HA -0.298 4.298 4.170 0.710 0.000 0.251 259 I C 2.193 178.296 176.117 -0.023 0.000 1.136 259 I CA 1.565 62.910 61.300 0.074 0.000 1.425 259 I CB -0.383 37.697 38.000 0.133 0.000 1.079 259 I HN 0.351 nan 8.210 nan 0.000 0.425 260 Q N -0.983 118.804 119.800 -0.023 0.000 2.378 260 Q HA -0.013 4.753 4.340 0.710 0.000 0.205 260 Q C 1.903 177.861 176.000 -0.069 0.000 0.954 260 Q CA 0.877 56.660 55.803 -0.033 0.000 0.901 260 Q CB 0.063 28.791 28.738 -0.015 0.000 0.981 260 Q HN 0.362 nan 8.270 nan 0.000 0.483 261 S N 0.338 115.963 115.700 -0.125 0.000 2.593 261 S HA 0.132 5.028 4.470 0.710 0.000 0.217 261 S C 0.500 174.990 174.600 -0.183 0.000 0.966 261 S CA 0.102 58.211 58.200 -0.151 0.000 0.914 261 S CB 0.166 63.257 63.200 -0.181 0.000 0.776 261 S HN 0.216 nan 8.310 nan 0.000 0.523 262 L N 1.625 122.736 121.223 -0.187 0.000 2.334 262 L HA 0.535 5.301 4.340 0.710 0.000 0.277 262 L C 0.505 177.326 176.870 -0.081 0.000 1.075 262 L CA -1.004 53.740 54.840 -0.159 0.000 0.804 262 L CB 0.565 42.534 42.059 -0.150 0.000 1.174 262 L HN 0.032 nan 8.230 nan 0.000 0.438 263 A N 2.978 125.762 122.820 -0.059 0.000 2.563 263 A HA -0.038 4.708 4.320 0.710 0.000 0.256 263 A C 0.486 178.059 177.584 -0.017 0.000 1.056 263 A CA 0.127 52.145 52.037 -0.031 0.000 0.775 263 A CB -0.182 18.805 19.000 -0.021 0.000 0.973 263 A HN 0.787 nan 8.150 nan 0.000 0.516 264 Q N 0.676 120.469 119.800 -0.011 0.000 2.310 264 Q HA 0.105 4.871 4.340 0.710 0.000 0.315 264 Q C -0.609 175.397 176.000 0.010 0.000 1.081 264 Q CA 0.868 56.672 55.803 0.002 0.000 0.981 264 Q CB 0.218 28.958 28.738 0.004 0.000 1.184 264 Q HN 0.716 nan 8.270 nan 0.000 0.389 265 M N 6.357 125.970 119.600 0.021 0.000 2.393 265 M HA 0.445 5.350 4.480 0.710 0.000 0.299 265 M C -2.467 173.858 176.300 0.041 0.000 1.103 265 M CA -2.177 53.141 55.300 0.031 0.000 0.910 265 M CB 2.197 34.820 32.600 0.038 0.000 1.659 265 M HN 0.286 nan 8.290 nan 0.000 0.445 266 P HA 0.215 nan 4.420 nan 0.000 0.279 266 P C -1.434 175.910 177.300 0.073 0.000 1.239 266 P CA -0.480 62.649 63.100 0.048 0.000 0.789 266 P CB 0.636 32.360 31.700 0.040 0.000 0.933 267 K N 4.275 124.721 120.400 0.076 0.000 2.437 267 K HA 0.026 4.772 4.320 0.710 0.000 0.277 267 K C 0.112 176.784 176.600 0.119 0.000 1.073 267 K CA 0.786 57.136 56.287 0.105 0.000 1.105 267 K CB -0.726 31.811 32.500 0.062 0.000 0.881 267 K HN 0.415 nan 8.250 nan 0.000 0.475 268 M N 3.384 123.097 119.600 0.189 0.000 2.202 268 M HA 0.101 5.007 4.480 0.710 0.000 0.316 268 M C 0.636 177.084 176.300 0.245 0.000 1.138 268 M CA -0.410 55.002 55.300 0.187 0.000 1.151 268 M CB 0.555 33.258 32.600 0.171 0.000 1.422 268 M HN 0.589 nan 8.290 nan 0.000 0.471 269 N N 1.047 119.855 118.700 0.180 0.000 2.452 269 N HA 0.087 5.253 4.740 0.710 0.000 0.266 269 N C 0.035 175.752 175.510 0.346 0.000 1.175 269 N CA 0.424 53.590 53.050 0.193 0.000 0.945 269 N CB 0.431 38.981 38.487 0.105 0.000 1.063 269 N HN 0.523 nan 8.380 nan 0.000 0.472 270 F N 1.852 121.846 119.950 0.074 0.000 2.163 270 F HA -0.120 4.832 4.527 0.709 0.000 0.297 270 F C 2.328 178.225 175.800 0.162 0.000 1.094 270 F CA 0.545 58.641 58.000 0.160 0.000 1.290 270 F CB 0.017 39.138 39.000 0.201 0.000 1.017 270 F HN 0.615 nan 8.300 nan 0.000 0.483 271 A N 0.701 123.695 122.820 0.290 0.000 1.954 271 A HA -0.295 4.450 4.320 0.710 0.000 0.222 271 A C 1.832 179.483 177.584 0.111 0.000 1.199 271 A CA 2.380 54.517 52.037 0.166 0.000 0.657 271 A CB -0.826 18.236 19.000 0.104 0.000 0.823 271 A HN 0.382 nan 8.150 nan 0.000 0.463 272 N N -0.757 117.991 118.700 0.081 0.000 2.446 272 N HA 0.009 5.175 4.740 0.710 0.000 0.179 272 N C 1.536 177.001 175.510 -0.073 0.000 1.054 272 N CA 1.136 54.193 53.050 0.012 0.000 0.905 272 N CB 0.015 38.506 38.487 0.008 0.000 0.973 272 N HN 0.314 nan 8.380 nan 0.000 0.448 273 V N -0.060 119.767 119.914 -0.146 0.000 2.488 273 V HA -0.018 4.528 4.120 0.710 0.000 0.246 273 V C 0.438 176.158 176.094 -0.623 0.000 1.046 273 V CA 1.053 63.071 62.300 -0.471 0.000 1.053 273 V CB -0.326 31.033 31.823 -0.773 0.000 0.679 273 V HN 0.080 nan 8.190 nan 0.000 0.458 274 F N 0.413 120.302 119.950 -0.102 0.000 2.611 274 F HA 0.431 5.384 4.527 0.711 0.000 0.321 274 F C 0.161 175.930 175.800 -0.053 0.000 1.208 274 F CA -0.616 57.326 58.000 -0.097 0.000 1.249 274 F CB 0.100 39.032 39.000 -0.114 0.000 1.514 274 F HN -0.034 nan 8.300 nan 0.000 0.561 275 I N 1.605 122.192 120.570 0.027 0.000 2.533 275 I HA 0.378 4.974 4.170 0.710 0.000 0.284 275 I C 1.148 177.287 176.117 0.036 0.000 1.109 275 I CA -0.026 61.290 61.300 0.027 0.000 1.412 275 I CB 0.144 38.137 38.000 -0.012 0.000 1.396 275 I HN 0.633 nan 8.210 nan 0.000 0.543 276 G N 5.006 113.831 108.800 0.042 0.000 2.175 276 G HA2 -0.140 4.245 3.960 0.710 0.000 0.244 276 G HA3 -0.140 4.245 3.960 0.710 0.000 0.244 276 G C 0.491 175.417 174.900 0.044 0.000 0.982 276 G CA 0.088 45.209 45.100 0.036 0.000 0.641 276 G HN 1.192 nan 8.290 nan 0.000 0.527 277 A N 0.158 123.014 122.820 0.059 0.000 2.407 277 A HA 0.540 5.285 4.320 0.710 0.000 0.248 277 A C 0.822 178.420 177.584 0.024 0.000 1.082 277 A CA 0.384 52.448 52.037 0.044 0.000 0.785 277 A CB 0.180 19.206 19.000 0.043 0.000 1.020 277 A HN 0.834 nan 8.150 nan 0.000 0.489 278 N N 1.825 120.539 118.700 0.024 0.000 2.142 278 N HA -0.064 5.102 4.740 0.710 0.000 0.282 278 N C -1.750 173.744 175.510 -0.027 0.000 1.342 278 N CA -0.696 52.367 53.050 0.023 0.000 0.831 278 N CB 0.623 39.157 38.487 0.078 0.000 1.083 278 N HN 0.238 nan 8.380 nan 0.000 0.492 279 P HA -0.059 nan 4.420 nan 0.000 0.222 279 P C 1.561 178.841 177.300 -0.033 0.000 1.147 279 P CA 0.717 63.813 63.100 -0.007 0.000 0.790 279 P CB 0.314 32.020 31.700 0.011 0.000 0.780 280 L N -0.926 120.272 121.223 -0.041 0.000 2.093 280 L HA -0.142 4.624 4.340 0.710 0.000 0.208 280 L C 2.413 179.158 176.870 -0.207 0.000 1.085 280 L CA 1.479 56.292 54.840 -0.044 0.000 0.755 280 L CB -0.987 41.083 42.059 0.019 0.000 0.904 280 L HN -0.018 nan 8.230 nan 0.000 0.435 281 A N -0.534 121.970 122.820 -0.527 0.000 1.933 281 A HA -0.134 4.612 4.320 0.710 0.000 0.218 281 A C 2.286 179.604 177.584 -0.444 0.000 1.175 281 A CA 1.516 53.020 52.037 -0.888 0.000 0.628 281 A CB -0.658 17.824 19.000 -0.863 0.000 0.814 281 A HN 0.210 nan 8.150 nan 0.000 0.444 282 V N 0.385 120.155 119.914 -0.240 0.000 2.295 282 V HA -0.256 4.289 4.120 0.710 0.000 0.246 282 V C 2.349 178.413 176.094 -0.049 0.000 1.049 282 V CA 2.460 64.695 62.300 -0.109 0.000 1.024 282 V CB -0.797 31.044 31.823 0.029 0.000 0.648 282 V HN 0.694 nan 8.190 nan 0.000 0.447 283 D N -0.204 120.170 120.400 -0.043 0.000 2.104 283 D HA -0.197 4.869 4.640 0.710 0.000 0.194 283 D C 1.985 178.192 176.300 -0.155 0.000 0.994 283 D CA 1.372 55.350 54.000 -0.035 0.000 0.830 283 D CB -0.180 40.663 40.800 0.072 0.000 0.959 283 D HN 0.246 nan 8.370 nan 0.000 0.452 284 L N 0.279 121.351 121.223 -0.252 0.000 1.990 284 L HA -0.142 4.624 4.340 0.710 0.000 0.213 284 L C 2.270 179.016 176.870 -0.207 0.000 1.072 284 L CA 1.611 56.216 54.840 -0.391 0.000 0.755 284 L CB -0.708 41.151 42.059 -0.332 0.000 0.889 284 L HN 0.210 nan 8.230 nan 0.000 0.432 285 L N -0.776 120.339 121.223 -0.180 0.000 2.042 285 L HA -0.269 4.496 4.340 0.710 0.000 0.210 285 L C 2.538 179.473 176.870 0.108 0.000 1.076 285 L CA 1.661 56.436 54.840 -0.108 0.000 0.749 285 L CB -0.529 41.355 42.059 -0.291 0.000 0.893 285 L HN 0.390 nan 8.230 nan 0.000 0.432 286 E N -0.171 120.071 120.200 0.071 0.000 2.153 286 E HA -0.229 4.547 4.350 0.710 0.000 0.194 286 E C 2.012 178.528 176.600 -0.141 0.000 0.988 286 E CA 1.062 57.346 56.400 -0.194 0.000 0.811 286 E CB 0.098 29.593 29.700 -0.342 0.000 0.746 286 E HN 0.415 nan 8.360 nan 0.000 0.466 287 K N -0.499 119.836 120.400 -0.109 0.000 2.365 287 K HA 0.081 4.827 4.320 0.710 0.000 0.197 287 K C 1.770 178.360 176.600 -0.016 0.000 1.042 287 K CA 0.502 56.742 56.287 -0.079 0.000 0.987 287 K CB 0.256 32.684 32.500 -0.121 0.000 0.779 287 K HN 0.108 nan 8.250 nan 0.000 0.484 288 M N -0.003 119.593 119.600 -0.007 0.000 2.552 288 M HA 0.069 4.975 4.480 0.710 0.000 0.264 288 M C 0.693 177.035 176.300 0.070 0.000 1.159 288 M CA 0.750 56.068 55.300 0.030 0.000 1.176 288 M CB 0.425 33.017 32.600 -0.013 0.000 1.327 288 M HN -0.020 nan 8.290 nan 0.000 0.481 289 L N 1.531 122.788 121.223 0.056 0.000 2.934 289 L HA 0.211 4.977 4.340 0.710 0.000 0.233 289 L C -0.593 176.484 176.870 0.345 0.000 1.358 289 L CA -0.555 54.309 54.840 0.040 0.000 1.233 289 L CB -0.515 41.570 42.059 0.042 0.000 1.594 289 L HN -0.046 nan 8.230 nan 0.000 0.439 290 V N 0.666 120.790 119.914 0.349 0.000 2.481 290 V HA 0.070 4.616 4.120 0.710 0.000 0.286 290 V C 1.013 177.308 176.094 0.335 0.000 1.042 290 V CA -0.439 62.018 62.300 0.261 0.000 0.928 290 V CB 2.460 34.361 31.823 0.129 0.000 0.986 290 V HN 0.321 nan 8.190 nan 0.000 0.462 291 L N 2.886 124.239 121.223 0.216 0.000 2.056 291 L HA 0.073 4.839 4.340 0.710 0.000 0.207 291 L C 1.155 178.004 176.870 -0.034 0.000 1.078 291 L CA 1.567 56.441 54.840 0.058 0.000 0.749 291 L CB -0.445 41.637 42.059 0.039 0.000 0.901 291 L HN 0.792 nan 8.230 nan 0.000 0.433 292 D N -1.307 119.099 120.400 0.010 0.000 2.339 292 D HA 0.027 5.093 4.640 0.710 0.000 0.256 292 D C 1.437 177.734 176.300 -0.006 0.000 1.214 292 D CA 0.723 54.715 54.000 -0.013 0.000 0.877 292 D CB 1.194 42.002 40.800 0.013 0.000 1.111 292 D HN 0.331 nan 8.370 nan 0.000 0.478 293 S N 2.921 118.589 115.700 -0.053 0.000 2.383 293 S HA -0.216 4.680 4.470 0.710 0.000 0.229 293 S C 1.254 175.854 174.600 -0.001 0.000 1.030 293 S CA 0.862 59.041 58.200 -0.036 0.000 1.002 293 S CB -0.054 63.095 63.200 -0.084 0.000 0.829 293 S HN 0.512 nan 8.310 nan 0.000 0.467 294 D N 1.372 121.772 120.400 0.001 0.000 2.310 294 D HA 0.022 5.088 4.640 0.710 0.000 0.212 294 D C 1.559 177.871 176.300 0.020 0.000 0.965 294 D CA 0.798 54.806 54.000 0.013 0.000 0.879 294 D CB -0.029 40.781 40.800 0.017 0.000 0.921 294 D HN 0.402 nan 8.370 nan 0.000 0.510 295 K N 0.187 120.601 120.400 0.024 0.000 2.354 295 K HA 0.125 4.871 4.320 0.710 0.000 0.194 295 K C 0.781 177.402 176.600 0.034 0.000 1.038 295 K CA -0.263 56.040 56.287 0.026 0.000 1.052 295 K CB 0.819 33.333 32.500 0.023 0.000 0.861 295 K HN -0.025 nan 8.250 nan 0.000 0.535 296 R N 1.303 121.833 120.500 0.049 0.000 2.590 296 R HA 0.153 4.919 4.340 0.710 0.000 0.274 296 R C 0.320 176.653 176.300 0.054 0.000 1.061 296 R CA -0.082 56.059 56.100 0.069 0.000 1.081 296 R CB 0.305 30.668 30.300 0.105 0.000 0.984 296 R HN 0.062 nan 8.270 nan 0.000 0.448 297 I N 2.386 122.984 120.570 0.046 0.000 2.813 297 I HA -0.062 4.534 4.170 0.710 0.000 0.287 297 I C 0.568 176.724 176.117 0.064 0.000 1.196 297 I CA 0.525 61.850 61.300 0.042 0.000 1.421 297 I CB 0.712 38.722 38.000 0.018 0.000 1.365 297 I HN 0.788 nan 8.210 nan 0.000 0.591 298 T N 3.616 118.210 114.554 0.067 0.000 2.824 298 T HA 0.474 5.250 4.350 0.710 0.000 0.277 298 T C 1.065 175.821 174.700 0.095 0.000 0.975 298 T CA -0.179 61.973 62.100 0.087 0.000 0.966 298 T CB 1.504 70.419 68.868 0.079 0.000 1.054 298 T HN 0.708 nan 8.240 nan 0.000 0.533 299 A N 1.012 123.902 122.820 0.117 0.000 1.865 299 A HA 0.122 4.868 4.320 0.710 0.000 0.217 299 A C 2.692 180.302 177.584 0.043 0.000 1.191 299 A CA 2.255 54.327 52.037 0.057 0.000 0.623 299 A CB -1.695 17.315 19.000 0.017 0.000 0.826 299 A HN 1.299 nan 8.150 nan 0.000 0.444 300 A N -0.830 122.028 122.820 0.063 0.000 1.865 300 A HA -0.279 4.467 4.320 0.710 0.000 0.217 300 A C 2.142 179.778 177.584 0.087 0.000 1.191 300 A CA 1.940 54.023 52.037 0.076 0.000 0.623 300 A CB -0.809 18.239 19.000 0.080 0.000 0.826 300 A HN 0.669 nan 8.150 nan 0.000 0.444 301 Q N -0.835 119.015 119.800 0.082 0.000 2.096 301 Q HA -0.159 4.607 4.340 0.710 0.000 0.204 301 Q C 2.377 178.444 176.000 0.111 0.000 0.982 301 Q CA 1.557 57.411 55.803 0.085 0.000 0.850 301 Q CB -0.420 28.361 28.738 0.072 0.000 0.901 301 Q HN 0.707 nan 8.270 nan 0.000 0.422 302 A N 0.496 123.387 122.820 0.118 0.000 2.015 302 A HA -0.117 4.629 4.320 0.710 0.000 0.219 302 A C 1.977 179.748 177.584 0.312 0.000 1.163 302 A CA 0.969 53.123 52.037 0.194 0.000 0.646 302 A CB -0.432 18.664 19.000 0.160 0.000 0.806 302 A HN 0.283 nan 8.150 nan 0.000 0.448 303 L N -1.120 120.197 121.223 0.155 0.000 2.240 303 L HA -0.032 4.733 4.340 0.710 0.000 0.211 303 L C 2.670 179.542 176.870 0.004 0.000 1.106 303 L CA 0.785 55.711 54.840 0.143 0.000 0.793 303 L CB -0.242 41.888 42.059 0.118 0.000 0.927 303 L HN 0.373 nan 8.230 nan 0.000 0.446 304 A N -1.953 120.778 122.820 -0.149 0.000 2.238 304 A HA -0.076 4.669 4.320 0.710 0.000 0.208 304 A C 0.980 178.551 177.584 -0.022 0.000 1.177 304 A CA -0.015 51.800 52.037 -0.370 0.000 0.804 304 A CB -0.813 18.113 19.000 -0.125 0.000 0.823 304 A HN 0.373 nan 8.150 nan 0.000 0.482 305 H N -0.525 118.594 119.070 0.083 0.000 2.707 305 H HA 0.300 5.282 4.556 0.709 0.000 0.359 305 H C 1.448 176.809 175.328 0.054 0.000 1.113 305 H CA 0.149 56.247 56.048 0.084 0.000 1.422 305 H CB 1.102 30.935 29.762 0.119 0.000 1.443 305 H HN 0.169 nan 8.280 nan 0.000 0.591 306 A N 4.803 127.284 122.820 -0.566 0.000 2.076 306 A HA -0.260 4.486 4.320 0.710 0.000 0.220 306 A C 1.924 179.336 177.584 -0.286 0.000 1.160 306 A CA 1.214 53.026 52.037 -0.375 0.000 0.653 306 A CB -0.858 17.936 19.000 -0.344 0.000 0.801 306 A HN 0.858 nan 8.150 nan 0.000 0.455 307 Y N -0.370 119.600 120.300 -0.550 0.000 2.298 307 Y HA -0.194 4.781 4.550 0.709 0.000 0.287 307 Y C 1.125 176.764 175.900 -0.435 0.000 1.164 307 Y CA 1.238 59.046 58.100 -0.486 0.000 1.229 307 Y CB -0.437 37.652 38.460 -0.619 0.000 0.977 307 Y HN 0.371 nan 8.280 nan 0.000 0.538 308 F N -1.298 118.683 119.950 0.051 0.000 2.641 308 F HA 0.340 5.295 4.527 0.713 0.000 0.302 308 F C 2.053 177.831 175.800 -0.036 0.000 1.098 308 F CA 0.029 58.040 58.000 0.019 0.000 1.318 308 F CB -0.504 38.616 39.000 0.200 0.000 1.035 308 F HN 0.029 nan 8.300 nan 0.000 0.551 309 A N 1.023 123.864 122.820 0.036 0.000 1.916 309 A HA -0.426 4.320 4.320 0.710 0.000 0.224 309 A C 2.123 179.648 177.584 -0.099 0.000 1.366 309 A CA 2.791 54.817 52.037 -0.019 0.000 0.692 309 A CB -0.897 18.056 19.000 -0.079 0.000 0.841 309 A HN 0.470 nan 8.150 nan 0.000 0.480 310 Q N -1.907 117.737 119.800 -0.259 0.000 2.226 310 Q HA -0.105 4.660 4.340 0.710 0.000 0.204 310 Q C 1.440 177.050 176.000 -0.649 0.000 0.975 310 Q CA 2.078 57.567 55.803 -0.523 0.000 0.866 310 Q CB -0.507 27.732 28.738 -0.833 0.000 0.915 310 Q HN 0.894 nan 8.270 nan 0.000 0.440 311 Y N -2.050 118.115 120.300 -0.225 0.000 2.467 311 Y HA 0.216 5.192 4.550 0.710 0.000 0.259 311 Y C 0.478 176.088 175.900 -0.483 0.000 1.084 311 Y CA -0.712 57.099 58.100 -0.480 0.000 1.275 311 Y CB 0.344 38.275 38.460 -0.881 0.000 1.208 311 Y HN 0.093 nan 8.280 nan 0.000 0.511 312 H N 1.743 120.703 119.070 -0.183 0.000 2.803 312 H HA 0.274 5.255 4.556 0.709 0.000 0.330 312 H C -1.016 174.351 175.328 0.066 0.000 1.057 312 H CA -0.001 56.084 56.048 0.062 0.000 1.458 312 H CB 0.531 30.390 29.762 0.161 0.000 1.470 312 H HN 0.076 nan 8.280 nan 0.000 0.560 313 D N 5.769 125.959 120.400 -0.350 0.000 2.452 313 D HA 0.163 5.229 4.640 0.710 0.000 0.226 313 D C -2.460 173.665 176.300 -0.292 0.000 1.366 313 D CA -1.844 51.975 54.000 -0.301 0.000 0.986 313 D CB 1.631 42.382 40.800 -0.082 0.000 1.420 313 D HN 0.319 nan 8.370 nan 0.000 0.583 314 P HA 0.085 nan 4.420 nan 0.000 0.233 314 P C 0.328 177.608 177.300 -0.034 0.000 1.167 314 P CA 0.440 63.470 63.100 -0.116 0.000 0.770 314 P CB 0.353 32.028 31.700 -0.042 0.000 0.837 315 D N -0.426 119.947 120.400 -0.045 0.000 2.336 315 D HA -0.052 5.014 4.640 0.710 0.000 0.229 315 D C 0.153 176.449 176.300 -0.006 0.000 1.061 315 D CA 0.845 54.836 54.000 -0.015 0.000 0.875 315 D CB 0.023 40.812 40.800 -0.018 0.000 0.904 315 D HN 0.264 nan 8.370 nan 0.000 0.525 316 D N 0.543 120.942 120.400 -0.002 0.000 3.404 316 D HA 0.031 5.097 4.640 0.710 0.000 0.329 316 D C -0.933 175.382 176.300 0.025 0.000 1.421 316 D CA -0.211 53.792 54.000 0.004 0.000 0.742 316 D CB -0.010 40.791 40.800 0.002 0.000 1.290 316 D HN -0.143 nan 8.370 nan 0.000 0.600 317 E N 1.395 121.622 120.200 0.044 0.000 3.386 317 E HA 0.272 5.047 4.350 0.710 0.000 0.236 317 E C -2.490 174.171 176.600 0.101 0.000 1.227 317 E CA -1.593 54.851 56.400 0.074 0.000 0.970 317 E CB 1.319 31.081 29.700 0.103 0.000 1.343 317 E HN 0.228 nan 8.360 nan 0.000 0.397 318 P HA 0.051 nan 4.420 nan 0.000 0.274 318 P C 0.070 177.529 177.300 0.264 0.000 1.237 318 P CA -0.500 62.695 63.100 0.158 0.000 0.793 318 P CB 0.836 32.617 31.700 0.136 0.000 0.977 319 V N -1.711 118.312 119.914 0.181 0.000 3.234 319 V HA 0.879 5.425 4.120 0.710 0.000 0.317 319 V C -0.170 175.953 176.094 0.049 0.000 1.081 319 V CA -1.091 61.264 62.300 0.092 0.000 1.037 319 V CB 0.762 32.598 31.823 0.021 0.000 1.148 319 V HN 0.684 nan 8.190 nan 0.000 0.453 320 A N 0.686 123.335 122.820 -0.285 0.000 2.320 320 A HA 0.677 5.423 4.320 0.710 0.000 0.334 320 A C -0.352 177.206 177.584 -0.044 0.000 1.147 320 A CA -0.702 51.107 52.037 -0.381 0.000 0.820 320 A CB 0.412 18.730 19.000 -1.136 0.000 1.218 320 A HN 0.973 nan 8.150 nan 0.000 0.482 321 D N 1.484 121.945 120.400 0.102 0.000 2.474 321 D HA 0.213 5.278 4.640 0.710 0.000 0.232 321 D C -2.294 174.143 176.300 0.228 0.000 1.177 321 D CA -0.030 54.047 54.000 0.127 0.000 0.876 321 D CB -0.267 40.553 40.800 0.033 0.000 1.208 321 D HN 0.208 nan 8.370 nan 0.000 0.464 322 P HA -0.023 nan 4.420 nan 0.000 0.261 322 P C -1.003 176.526 177.300 0.382 0.000 1.183 322 P CA 0.487 63.703 63.100 0.193 0.000 0.761 322 P CB 0.083 31.851 31.700 0.114 0.000 0.785 323 Y N 2.885 123.281 120.300 0.160 0.000 2.376 323 Y HA 0.383 5.170 4.550 0.395 0.000 0.340 323 Y C -0.608 175.354 175.900 0.103 0.000 0.965 323 Y CA -1.194 56.998 58.100 0.154 0.000 1.078 323 Y CB 1.377 39.709 38.460 -0.213 0.000 1.193 323 Y HN 0.211 nan 8.280 nan 0.000 0.452 324 D N 4.959 125.145 120.400 -0.356 0.000 2.428 324 D HA 0.167 5.233 4.640 0.710 0.000 0.221 324 D C -0.274 175.760 176.300 -0.443 0.000 1.123 324 D CA 0.016 53.859 54.000 -0.261 0.000 0.869 324 D CB 1.010 41.761 40.800 -0.081 0.000 1.032 324 D HN 0.807 nan 8.370 nan 0.000 0.506 325 Q N 1.637 121.242 119.800 -0.324 0.000 2.280 325 Q HA 0.010 4.776 4.340 0.710 0.000 0.201 325 Q C 1.793 177.627 176.000 -0.276 0.000 0.890 325 Q CA -0.036 55.581 55.803 -0.308 0.000 0.947 325 Q CB 0.351 28.974 28.738 -0.192 0.000 1.081 325 Q HN 0.532 nan 8.270 nan 0.000 0.502 326 S N 1.451 117.094 115.700 -0.094 0.000 2.392 326 S HA -0.277 4.619 4.470 0.710 0.000 0.232 326 S C 1.861 176.476 174.600 0.025 0.000 1.041 326 S CA 1.469 59.649 58.200 -0.032 0.000 1.026 326 S CB -0.916 62.301 63.200 0.029 0.000 0.845 326 S HN 0.619 nan 8.310 nan 0.000 0.465 327 F N 2.521 122.550 119.950 0.132 0.000 2.141 327 F HA -0.107 4.830 4.527 0.683 0.000 0.300 327 F C 2.109 178.090 175.800 0.301 0.000 1.079 327 F CA 1.626 59.797 58.000 0.285 0.000 1.264 327 F CB -0.913 38.390 39.000 0.505 0.000 1.011 327 F HN 0.101 nan 8.300 nan 0.000 0.487 328 E N 0.952 120.687 120.200 -0.776 0.000 2.171 328 E HA -0.181 4.595 4.350 0.710 0.000 0.197 328 E C 2.156 178.682 176.600 -0.124 0.000 0.997 328 E CA 1.581 57.632 56.400 -0.582 0.000 0.810 328 E CB -0.546 28.783 29.700 -0.619 0.000 0.738 328 E HN 0.673 nan 8.360 nan 0.000 0.467 329 S N 0.109 115.777 115.700 -0.053 0.000 2.710 329 S HA 0.197 5.093 4.470 0.710 0.000 0.224 329 S C 0.697 175.349 174.600 0.087 0.000 0.948 329 S CA -0.316 57.890 58.200 0.011 0.000 0.949 329 S CB 0.212 63.402 63.200 -0.016 0.000 0.778 329 S HN -0.073 nan 8.310 nan 0.000 0.498 330 R N 1.640 122.258 120.500 0.197 0.000 2.604 330 R HA 0.467 5.233 4.340 0.710 0.000 0.287 330 R C -1.378 175.108 176.300 0.310 0.000 0.970 330 R CA -0.280 55.951 56.100 0.219 0.000 0.946 330 R CB 0.763 31.220 30.300 0.261 0.000 1.127 330 R HN 0.176 nan 8.270 nan 0.000 0.473 331 D N 4.665 125.165 120.400 0.167 0.000 2.454 331 D HA 0.264 5.330 4.640 0.710 0.000 0.247 331 D C -0.453 175.880 176.300 0.055 0.000 1.129 331 D CA -0.165 53.944 54.000 0.182 0.000 0.877 331 D CB 1.183 42.047 40.800 0.106 0.000 1.082 331 D HN 0.222 nan 8.370 nan 0.000 0.537 332 L N 0.798 122.048 121.223 0.046 0.000 2.286 332 L HA 0.471 5.237 4.340 0.710 0.000 0.265 332 L C -0.167 176.643 176.870 -0.100 0.000 1.012 332 L CA -1.262 53.394 54.840 -0.306 0.000 0.818 332 L CB 1.202 42.584 42.059 -1.129 0.000 1.337 332 L HN 0.011 nan 8.230 nan 0.000 0.438 333 L N 0.946 122.074 121.223 -0.159 0.000 2.417 333 L HA 0.143 4.909 4.340 0.710 0.000 0.268 333 L C 1.207 178.099 176.870 0.036 0.000 1.158 333 L CA 0.597 55.415 54.840 -0.036 0.000 0.819 333 L CB 0.588 42.610 42.059 -0.060 0.000 1.112 333 L HN 0.533 nan 8.230 nan 0.000 0.458 334 I N 1.000 121.654 120.570 0.139 0.000 2.181 334 I HA -0.365 4.230 4.170 0.710 0.000 0.247 334 I C 1.204 177.389 176.117 0.112 0.000 1.081 334 I CA 1.737 63.156 61.300 0.200 0.000 1.340 334 I CB 0.207 38.291 38.000 0.140 0.000 1.036 334 I HN 0.742 nan 8.210 nan 0.000 0.417 335 D N 0.324 120.730 120.400 0.011 0.000 2.323 335 D HA -0.099 4.967 4.640 0.710 0.000 0.209 335 D C 2.027 178.283 176.300 -0.074 0.000 0.973 335 D CA 0.746 54.718 54.000 -0.048 0.000 0.874 335 D CB 0.050 40.814 40.800 -0.060 0.000 0.930 335 D HN 0.552 nan 8.370 nan 0.000 0.521 336 E N -0.325 119.803 120.200 -0.121 0.000 2.046 336 E HA -0.111 4.665 4.350 0.710 0.000 0.190 336 E C 1.931 178.400 176.600 -0.217 0.000 0.982 336 E CA 0.620 56.886 56.400 -0.223 0.000 0.800 336 E CB -0.129 29.358 29.700 -0.356 0.000 0.756 336 E HN 0.357 nan 8.360 nan 0.000 0.449 337 W N 1.672 122.929 121.300 -0.073 0.000 2.342 337 W HA -0.186 4.894 4.660 0.699 0.000 0.297 337 W C 2.439 178.946 176.519 -0.020 0.000 1.213 337 W CA 0.865 58.157 57.345 -0.088 0.000 1.251 337 W CB -0.027 29.452 29.460 0.033 0.000 1.136 337 W HN 0.028 nan 8.180 nan 0.000 0.526 338 K N 0.511 121.003 120.400 0.153 0.000 2.097 338 K HA -0.215 4.531 4.320 0.710 0.000 0.206 338 K C 2.359 178.992 176.600 0.055 0.000 1.049 338 K CA 1.828 58.020 56.287 -0.157 0.000 0.933 338 K CB -0.429 31.762 32.500 -0.515 0.000 0.717 338 K HN 0.031 nan 8.250 nan 0.000 0.442 339 S N 0.259 115.981 115.700 0.037 0.000 2.387 339 S HA -0.051 4.845 4.470 0.710 0.000 0.226 339 S C 1.970 176.650 174.600 0.133 0.000 1.026 339 S CA 0.692 58.938 58.200 0.076 0.000 0.972 339 S CB -0.285 62.911 63.200 -0.006 0.000 0.814 339 S HN 0.379 nan 8.310 nan 0.000 0.477 340 L N 1.030 122.286 121.223 0.055 0.000 2.079 340 L HA -0.094 4.672 4.340 0.710 0.000 0.210 340 L C 2.862 179.911 176.870 0.298 0.000 1.081 340 L CA 1.679 56.545 54.840 0.043 0.000 0.752 340 L CB -0.977 40.891 42.059 -0.317 0.000 0.896 340 L HN 0.375 nan 8.230 nan 0.000 0.433 341 T N -1.686 113.121 114.554 0.422 0.000 2.777 341 T HA -0.225 4.550 4.350 0.710 0.000 0.266 341 T C 1.692 176.642 174.700 0.417 0.000 1.040 341 T CA 1.152 63.605 62.100 0.589 0.000 1.141 341 T CB -0.349 68.972 68.868 0.755 0.000 0.868 341 T HN 0.261 nan 8.240 nan 0.000 0.444 342 Y N 2.409 122.828 120.300 0.199 0.000 2.165 342 Y HA -0.204 4.774 4.550 0.713 0.000 0.286 342 Y C 1.988 177.845 175.900 -0.072 0.000 1.155 342 Y CA 1.465 59.438 58.100 -0.211 0.000 1.164 342 Y CB -0.492 37.749 38.460 -0.365 0.000 0.978 342 Y HN 0.153 nan 8.280 nan 0.000 0.513 343 D N -0.157 120.286 120.400 0.071 0.000 2.149 343 D HA -0.164 4.902 4.640 0.710 0.000 0.198 343 D C 2.033 178.345 176.300 0.019 0.000 0.990 343 D CA 1.515 55.527 54.000 0.021 0.000 0.839 343 D CB -0.159 40.699 40.800 0.097 0.000 0.948 343 D HN 0.437 nan 8.370 nan 0.000 0.460 344 E N 0.189 120.453 120.200 0.107 0.000 2.152 344 E HA -0.064 4.712 4.350 0.710 0.000 0.192 344 E C 2.397 179.037 176.600 0.067 0.000 0.983 344 E CA 0.194 56.663 56.400 0.115 0.000 0.818 344 E CB -0.151 29.639 29.700 0.150 0.000 0.758 344 E HN 0.179 nan 8.360 nan 0.000 0.467 345 V N 2.045 121.950 119.914 -0.014 0.000 2.237 345 V HA -0.249 4.297 4.120 0.710 0.000 0.245 345 V C 2.413 178.465 176.094 -0.070 0.000 1.046 345 V CA 1.292 63.554 62.300 -0.063 0.000 1.007 345 V CB -0.454 31.263 31.823 -0.177 0.000 0.638 345 V HN 0.181 nan 8.190 nan 0.000 0.445 346 I N 1.520 121.928 120.570 -0.270 0.000 2.145 346 I HA -0.238 4.358 4.170 0.710 0.000 0.244 346 I C 2.473 178.566 176.117 -0.039 0.000 1.075 346 I CA 2.499 63.669 61.300 -0.217 0.000 1.332 346 I CB -1.596 36.194 38.000 -0.349 0.000 1.033 346 I HN 0.566 nan 8.210 nan 0.000 0.410 347 S N -0.021 115.681 115.700 0.003 0.000 2.650 347 S HA -0.034 4.862 4.470 0.710 0.000 0.219 347 S C 0.699 175.362 174.600 0.106 0.000 0.960 347 S CA -0.475 57.752 58.200 0.046 0.000 0.925 347 S CB -1.061 62.165 63.200 0.042 0.000 0.775 347 S HN 0.220 nan 8.310 nan 0.000 0.525 348 F N 3.203 123.150 119.950 -0.005 0.000 2.590 348 F HA 0.322 5.265 4.527 0.692 0.000 0.389 348 F C -0.230 175.585 175.800 0.024 0.000 1.049 348 F CA -0.799 57.214 58.000 0.021 0.000 1.199 348 F CB 0.415 39.438 39.000 0.038 0.000 1.058 348 F HN -0.057 nan 8.300 nan 0.000 0.556 349 V N 9.121 128.669 119.914 -0.609 0.000 2.350 349 V HA 0.295 4.841 4.120 0.710 0.000 0.276 349 V C -1.825 173.653 176.094 -1.027 0.000 1.028 349 V CA -1.657 60.284 62.300 -0.598 0.000 0.860 349 V CB 0.865 32.518 31.823 -0.283 0.000 0.990 349 V HN 0.676 nan 8.190 nan 0.000 0.453 350 P HA 0.298 nan 4.420 nan 0.000 0.272 350 P C -2.590 174.578 177.300 -0.221 0.000 1.254 350 P CA -0.931 61.870 63.100 -0.499 0.000 0.795 350 P CB -0.285 31.335 31.700 -0.134 0.000 1.022 351 P HA 0.346 nan 4.420 nan 0.000 0.282 351 P C -2.221 175.078 177.300 -0.000 0.000 1.259 351 P CA -1.640 61.455 63.100 -0.009 0.000 0.826 351 P CB -1.007 30.729 31.700 0.060 0.000 1.064 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.103 63.100 0.004 0.000 0.800 352 P CB 0.000 31.702 31.700 0.004 0.000 0.726