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 2ozz_1_B DATA FIRST_RESID 12 DATA SEQUENCE INNVVCAXPL PYTRLYEGLA SGLKAQFDGI PFYYAHXRGA DIRVECLLNG DATA SEQUENCE VYDXAVVSRL AAESYLSQNN LCIALELGPH TYVGEHQLIC RKGESGNVKR DATA SEQUENCE VGLDSRSADQ KIXTDVFFGX XDVERVDLSY HESLQRIVKG DVDAVIWNVX DATA SEQUENCE XXNELTXLGL EATPLTDDPR FLQATEAVVL TRVDDYPXQQ LLRAVVDKHA DATA SEQUENCE LLAHQQRVVS GEQEPSY 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.148 176.117 0.051 0.000 1.063 12 I CA 0.000 61.330 61.300 0.049 0.000 1.566 12 I CB 0.000 38.039 38.000 0.065 0.000 1.214 13 N N 3.784 122.513 118.700 0.048 0.000 2.030 13 N HA -0.036 4.704 4.740 -0.000 0.000 0.194 13 N C 0.152 175.696 175.510 0.057 0.000 1.074 13 N CA 1.611 54.686 53.050 0.043 0.000 0.860 13 N CB 0.142 38.648 38.487 0.031 0.000 1.055 13 N HN 0.781 nan 8.380 nan 0.000 0.429 14 N N -0.432 118.306 118.700 0.064 0.000 3.063 14 N HA 0.077 4.817 4.740 -0.000 0.000 0.242 14 N C -2.070 173.484 175.510 0.074 0.000 1.146 14 N CA -0.305 52.798 53.050 0.088 0.000 0.974 14 N CB 1.134 39.669 38.487 0.080 0.000 1.584 14 N HN -0.170 nan 8.380 nan 0.000 0.636 15 V N 3.535 123.492 119.914 0.071 0.000 2.389 15 V HA 0.277 4.397 4.120 -0.000 0.000 0.264 15 V C -0.084 175.898 176.094 -0.187 0.000 1.049 15 V CA -0.211 62.080 62.300 -0.015 0.000 0.932 15 V CB 0.912 32.760 31.823 0.042 0.000 1.011 15 V HN 0.370 nan 8.190 nan 0.000 0.475 16 V N 5.310 125.137 119.914 -0.144 0.000 2.357 16 V HA 0.317 4.437 4.120 -0.000 0.000 0.284 16 V C -0.017 175.927 176.094 -0.250 0.000 1.018 16 V CA -0.479 61.699 62.300 -0.204 0.000 0.841 16 V CB 1.566 33.392 31.823 0.005 0.000 0.991 16 V HN 0.942 nan 8.190 nan 0.000 0.437 17 C N 5.751 124.752 119.300 -0.497 0.000 2.329 17 C HA 0.872 5.332 4.460 -0.000 0.000 0.329 17 C C 0.860 175.623 174.990 -0.378 0.000 1.275 17 C CA -0.229 58.572 59.018 -0.362 0.000 1.726 17 C CB 0.119 27.668 27.740 -0.318 0.000 2.291 17 C HN 1.044 nan 8.230 nan 0.000 0.514 21 L N 2.279 123.301 121.223 -0.334 0.000 2.540 21 L HA 0.129 4.469 4.340 -0.000 0.000 0.276 21 L C -1.460 174.963 176.870 -0.745 0.000 1.212 21 L CA -0.876 53.557 54.840 -0.679 0.000 0.893 21 L CB 0.242 41.689 42.059 -1.020 0.000 1.138 21 L HN 0.212 nan 8.230 nan 0.000 0.491 22 P HA -0.022 nan 4.420 nan 0.000 0.226 22 P C -0.356 176.993 177.300 0.081 0.000 1.783 22 P CA 0.068 62.972 63.100 -0.325 0.000 0.980 22 P CB -0.041 31.340 31.700 -0.531 0.000 1.967 23 Y N 0.004 120.345 120.300 0.068 0.000 2.457 23 Y HA 0.125 4.675 4.550 -0.000 0.000 0.263 23 Y C 1.619 177.462 175.900 -0.095 0.000 1.164 23 Y CA -0.566 57.531 58.100 -0.005 0.000 1.274 23 Y CB -0.368 38.097 38.460 0.008 0.000 1.097 23 Y HN 0.148 nan 8.280 nan 0.000 0.523 24 T N -3.760 110.762 114.554 -0.053 0.000 2.924 24 T HA 0.407 4.756 4.350 -0.000 0.000 0.291 24 T C 1.119 175.744 174.700 -0.126 0.000 1.045 24 T CA -0.890 61.082 62.100 -0.213 0.000 1.015 24 T CB 2.390 70.948 68.868 -0.516 0.000 1.103 24 T HN -0.144 nan 8.240 nan 0.000 0.496 25 R N 0.259 120.699 120.500 -0.099 0.000 2.096 25 R HA 0.019 4.359 4.340 -0.000 0.000 0.235 25 R C 2.135 178.406 176.300 -0.048 0.000 1.127 25 R CA 0.927 57.002 56.100 -0.041 0.000 0.968 25 R CB -1.073 29.207 30.300 -0.034 0.000 0.861 25 R HN 0.706 nan 8.270 nan 0.000 0.440 26 L N -0.183 120.969 121.223 -0.118 0.000 2.013 26 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 26 L C 2.407 179.271 176.870 -0.009 0.000 1.073 26 L CA 1.577 56.364 54.840 -0.089 0.000 0.753 26 L CB -0.538 41.419 42.059 -0.169 0.000 0.890 26 L HN 0.148 nan 8.230 nan 0.000 0.432 27 Y N 0.379 120.574 120.300 -0.176 0.000 2.145 27 Y HA -0.251 4.298 4.550 -0.000 0.000 0.286 27 Y C 2.634 178.373 175.900 -0.268 0.000 1.145 27 Y CA 0.884 58.839 58.100 -0.242 0.000 1.148 27 Y CB -0.909 37.376 38.460 -0.292 0.000 0.981 27 Y HN 0.289 nan 8.280 nan 0.000 0.507 28 E N -0.878 119.284 120.200 -0.064 0.000 2.160 28 E HA -0.178 4.171 4.350 -0.000 0.000 0.195 28 E C 2.371 178.991 176.600 0.033 0.000 0.991 28 E CA 1.094 57.419 56.400 -0.125 0.000 0.810 28 E CB -0.382 29.372 29.700 0.090 0.000 0.742 28 E HN 0.549 nan 8.360 nan 0.000 0.466 29 G N 0.904 109.749 108.800 0.075 0.000 2.545 29 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.212 29 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.212 29 G C 1.521 176.512 174.900 0.151 0.000 1.144 29 G CA 0.047 45.241 45.100 0.158 0.000 0.813 29 G HN 0.140 nan 8.290 nan 0.000 0.531 30 L N 1.811 123.087 121.223 0.089 0.000 2.012 30 L HA 0.120 4.460 4.340 -0.000 0.000 0.210 30 L C 2.868 179.770 176.870 0.053 0.000 1.073 30 L CA 2.507 57.395 54.840 0.080 0.000 0.748 30 L CB -0.831 41.280 42.059 0.087 0.000 0.891 30 L HN 0.191 nan 8.230 nan 0.000 0.431 31 A N -0.651 122.131 122.820 -0.063 0.000 1.902 31 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 31 A C 2.496 180.217 177.584 0.228 0.000 1.181 31 A CA 2.258 54.214 52.037 -0.136 0.000 0.623 31 A CB -1.185 17.407 19.000 -0.681 0.000 0.818 31 A HN 0.710 nan 8.150 nan 0.000 0.443 32 S N -0.708 115.133 115.700 0.236 0.000 2.436 32 S HA 0.114 4.584 4.470 -0.000 0.000 0.228 32 S C 2.001 176.549 174.600 -0.087 0.000 1.014 32 S CA 1.173 59.557 58.200 0.306 0.000 0.950 32 S CB -0.822 62.669 63.200 0.484 0.000 0.784 32 S HN 0.619 nan 8.310 nan 0.000 0.504 33 G N 1.996 110.698 108.800 -0.163 0.000 2.421 33 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.216 33 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.216 33 G C 1.384 176.162 174.900 -0.202 0.000 1.171 33 G CA 1.013 45.862 45.100 -0.418 0.000 0.775 33 G HN 0.502 nan 8.290 nan 0.000 0.543 34 L N 0.581 121.800 121.223 -0.008 0.000 2.109 34 L HA 0.199 4.538 4.340 -0.000 0.000 0.207 34 L C 2.599 179.414 176.870 -0.091 0.000 1.086 34 L CA 2.238 57.092 54.840 0.023 0.000 0.760 34 L CB -0.424 41.720 42.059 0.141 0.000 0.910 34 L HN 0.232 nan 8.230 nan 0.000 0.437 35 K N -0.298 120.084 120.400 -0.031 0.000 2.097 35 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 35 K C 1.911 178.440 176.600 -0.118 0.000 1.049 35 K CA 1.276 57.461 56.287 -0.170 0.000 0.933 35 K CB -0.253 32.387 32.500 0.232 0.000 0.717 35 K HN 0.446 nan 8.250 nan 0.000 0.442 36 A N 0.757 123.515 122.820 -0.104 0.000 2.125 36 A HA -0.131 4.188 4.320 -0.000 0.000 0.219 36 A C 1.763 179.289 177.584 -0.097 0.000 1.156 36 A CA 1.028 53.007 52.037 -0.096 0.000 0.671 36 A CB -0.261 18.640 19.000 -0.165 0.000 0.794 36 A HN 0.360 nan 8.150 nan 0.000 0.459 37 Q N -1.312 118.418 119.800 -0.116 0.000 2.297 37 Q HA 0.037 4.376 4.340 -0.000 0.000 0.204 37 Q C 0.740 176.532 176.000 -0.346 0.000 0.962 37 Q CA 0.984 56.664 55.803 -0.205 0.000 0.879 37 Q CB -0.360 28.239 28.738 -0.231 0.000 0.947 37 Q HN 0.809 nan 8.270 nan 0.000 0.462 38 F N 0.548 120.302 119.950 -0.325 0.000 2.664 38 F HA 0.124 4.650 4.527 -0.000 0.000 0.303 38 F C 0.398 176.095 175.800 -0.172 0.000 1.092 38 F CA -0.924 56.899 58.000 -0.294 0.000 1.305 38 F CB 0.439 39.135 39.000 -0.507 0.000 1.054 38 F HN -0.148 nan 8.300 nan 0.000 0.565 39 D N 1.061 121.450 120.400 -0.017 0.000 3.061 39 D HA 0.080 4.720 4.640 -0.000 0.000 0.226 39 D C 1.230 177.523 176.300 -0.011 0.000 1.168 39 D CA 1.802 55.794 54.000 -0.013 0.000 0.822 39 D CB 0.221 41.005 40.800 -0.027 0.000 1.152 39 D HN 0.580 nan 8.370 nan 0.000 0.555 40 G N 2.787 111.591 108.800 0.006 0.000 2.195 40 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.224 40 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.224 40 G C 0.432 175.348 174.900 0.027 0.000 0.990 40 G CA 0.058 45.163 45.100 0.009 0.000 0.639 40 G HN 0.544 nan 8.290 nan 0.000 0.514 41 I N 1.450 122.053 120.570 0.054 0.000 2.436 41 I HA 0.331 4.500 4.170 -0.000 0.000 0.289 41 I C -2.397 173.756 176.117 0.059 0.000 1.010 41 I CA -2.406 58.949 61.300 0.092 0.000 1.098 41 I CB 2.291 40.408 38.000 0.195 0.000 1.266 41 I HN -0.203 nan 8.210 nan 0.000 0.434 42 P HA 0.006 nan 4.420 nan 0.000 0.257 42 P C -1.042 176.136 177.300 -0.204 0.000 1.227 42 P CA 0.496 63.539 63.100 -0.095 0.000 0.981 42 P CB -0.295 31.469 31.700 0.107 0.000 1.044 43 F N 5.056 124.597 119.950 -0.682 0.000 2.540 43 F HA 0.596 5.123 4.527 -0.000 0.000 0.317 43 F C -1.321 173.948 175.800 -0.886 0.000 1.104 43 F CA -0.863 56.760 58.000 -0.629 0.000 0.913 43 F CB 1.289 39.966 39.000 -0.538 0.000 1.170 43 F HN 0.171 nan 8.300 nan 0.000 0.450 44 Y N 4.185 123.773 120.300 -1.187 0.000 2.504 44 Y HA 0.463 5.012 4.550 -0.000 0.000 0.344 44 Y C -1.466 173.834 175.900 -0.999 0.000 1.023 44 Y CA -1.120 56.498 58.100 -0.803 0.000 1.020 44 Y CB 1.439 39.673 38.460 -0.376 0.000 1.282 44 Y HN 0.432 nan 8.280 nan 0.000 0.454 45 Y N 1.265 121.374 120.300 -0.318 0.000 2.320 45 Y HA 0.650 5.200 4.550 -0.000 0.000 0.334 45 Y C 0.090 175.747 175.900 -0.405 0.000 1.055 45 Y CA -1.165 56.670 58.100 -0.441 0.000 1.143 45 Y CB 1.565 39.752 38.460 -0.454 0.000 1.193 45 Y HN 0.647 nan 8.280 nan 0.000 0.477 46 A N 4.808 127.431 122.820 -0.327 0.000 2.267 46 A HA 0.478 4.797 4.320 -0.000 0.000 0.315 46 A C -0.559 176.779 177.584 -0.410 0.000 1.297 46 A CA -0.641 51.219 52.037 -0.296 0.000 0.865 46 A CB -0.074 18.757 19.000 -0.282 0.000 1.165 46 A HN 0.837 nan 8.150 nan 0.000 0.513 50 G N 2.515 111.331 108.800 0.027 0.000 3.448 50 G HA2 0.250 4.210 3.960 -0.000 0.000 0.685 50 G HA3 0.250 4.210 3.960 -0.000 0.000 0.685 50 G C 0.479 175.400 174.900 0.037 0.000 1.151 50 G CA -0.236 44.890 45.100 0.043 0.000 1.023 50 G HN 1.027 nan 8.290 nan 0.000 0.499 51 A N 2.011 124.870 122.820 0.064 0.000 1.917 51 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 51 A C 2.131 179.741 177.584 0.044 0.000 1.182 51 A CA 2.644 54.723 52.037 0.069 0.000 0.633 51 A CB -0.336 18.740 19.000 0.128 0.000 0.819 51 A HN 0.726 nan 8.150 nan 0.000 0.448 52 D N -0.572 119.882 120.400 0.090 0.000 2.092 52 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 52 D C 1.725 177.994 176.300 -0.052 0.000 0.994 52 D CA 1.490 55.517 54.000 0.046 0.000 0.828 52 D CB -0.374 40.491 40.800 0.107 0.000 0.963 52 D HN 0.401 nan 8.370 nan 0.000 0.450 53 I N 0.793 121.359 120.570 -0.006 0.000 2.394 53 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 53 I C 2.082 178.200 176.117 0.003 0.000 1.136 53 I CA 1.041 62.340 61.300 -0.002 0.000 1.425 53 I CB -0.021 37.992 38.000 0.022 0.000 1.079 53 I HN -0.116 nan 8.210 nan 0.000 0.425 54 R N -0.050 120.444 120.500 -0.010 0.000 2.080 54 R HA -0.164 4.175 4.340 -0.000 0.000 0.236 54 R C 2.370 178.649 176.300 -0.036 0.000 1.137 54 R CA 2.181 58.277 56.100 -0.007 0.000 0.943 54 R CB -0.957 29.305 30.300 -0.062 0.000 0.846 54 R HN 0.490 nan 8.270 nan 0.000 0.431 55 V N -0.834 118.978 119.914 -0.169 0.000 2.358 55 V HA -0.184 3.935 4.120 -0.000 0.000 0.246 55 V C 2.034 178.008 176.094 -0.200 0.000 1.047 55 V CA 1.919 64.052 62.300 -0.277 0.000 1.035 55 V CB -0.589 30.808 31.823 -0.710 0.000 0.658 55 V HN 0.295 nan 8.190 nan 0.000 0.452 56 E N -0.410 119.683 120.200 -0.178 0.000 2.118 56 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 56 E C 2.172 178.733 176.600 -0.064 0.000 0.992 56 E CA 2.060 58.396 56.400 -0.106 0.000 0.804 56 E CB -0.199 29.457 29.700 -0.073 0.000 0.741 56 E HN 0.784 nan 8.360 nan 0.000 0.458 57 C N 0.360 119.643 119.300 -0.028 0.000 2.429 57 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 57 C C 2.624 177.586 174.990 -0.046 0.000 1.262 57 C CA 0.441 59.433 59.018 -0.044 0.000 1.733 57 C CB -1.006 26.759 27.740 0.043 0.000 2.010 57 C HN 0.500 nan 8.230 nan 0.000 0.483 58 L N 0.447 121.701 121.223 0.051 0.000 2.042 58 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 58 L C 2.171 179.030 176.870 -0.018 0.000 1.076 58 L CA 1.935 56.801 54.840 0.044 0.000 0.749 58 L CB -0.718 41.363 42.059 0.037 0.000 0.893 58 L HN 0.157 nan 8.230 nan 0.000 0.432 59 L N -0.205 120.993 121.223 -0.043 0.000 2.093 59 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 59 L C 2.039 178.883 176.870 -0.044 0.000 1.085 59 L CA 1.264 56.079 54.840 -0.042 0.000 0.755 59 L CB -1.016 41.012 42.059 -0.052 0.000 0.904 59 L HN 0.334 nan 8.230 nan 0.000 0.435 60 N N -0.264 118.399 118.700 -0.061 0.000 2.521 60 N HA 0.029 4.768 4.740 -0.000 0.000 0.188 60 N C 1.467 176.927 175.510 -0.083 0.000 1.146 60 N CA 0.970 53.979 53.050 -0.069 0.000 0.893 60 N CB 0.344 38.784 38.487 -0.079 0.000 0.975 60 N HN 0.401 nan 8.380 nan 0.000 0.451 61 G N -0.829 107.919 108.800 -0.086 0.000 2.194 61 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.236 61 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.236 61 G C 1.064 175.869 174.900 -0.157 0.000 0.987 61 G CA 0.357 45.403 45.100 -0.090 0.000 0.635 61 G HN 0.194 nan 8.290 nan 0.000 0.520 62 V N -0.513 119.243 119.914 -0.263 0.000 2.392 62 V HA 0.039 4.159 4.120 -0.000 0.000 0.249 62 V C 1.314 176.999 176.094 -0.681 0.000 1.059 62 V CA 2.233 64.214 62.300 -0.531 0.000 1.051 62 V CB -0.572 30.815 31.823 -0.726 0.000 0.658 62 V HN 0.529 nan 8.190 nan 0.000 0.455 63 Y N -1.685 118.579 120.300 -0.060 0.000 2.605 63 Y HA 0.532 5.082 4.550 -0.000 0.000 0.343 63 Y C 0.115 175.983 175.900 -0.054 0.000 1.036 63 Y CA -1.868 56.191 58.100 -0.068 0.000 1.065 63 Y CB 0.550 38.960 38.460 -0.083 0.000 1.288 63 Y HN -0.084 nan 8.280 nan 0.000 0.481 67 V N 2.957 122.848 119.914 -0.039 0.000 2.383 67 V HA 0.655 4.775 4.120 -0.000 0.000 0.275 67 V C 0.475 176.555 176.094 -0.025 0.000 1.036 67 V CA 0.392 62.687 62.300 -0.009 0.000 0.889 67 V CB 0.863 32.693 31.823 0.012 0.000 0.985 67 V HN 1.737 nan 8.190 nan 0.000 0.459 68 V N 2.216 122.086 119.914 -0.074 0.000 3.112 68 V HA 0.834 4.954 4.120 -0.000 0.000 0.310 68 V C -0.235 175.541 176.094 -0.531 0.000 1.364 68 V CA -0.545 61.635 62.300 -0.200 0.000 1.058 68 V CB 1.953 33.733 31.823 -0.072 0.000 1.079 68 V HN 0.794 nan 8.190 nan 0.000 0.463 69 S N -0.049 115.241 115.700 -0.684 0.000 2.616 69 S HA 0.534 5.004 4.470 -0.000 0.000 0.277 69 S C 0.756 175.192 174.600 -0.273 0.000 1.234 69 S CA 0.162 57.962 58.200 -0.667 0.000 1.028 69 S CB 1.571 64.414 63.200 -0.596 0.000 0.988 69 S HN 1.111 nan 8.310 nan 0.000 0.522 70 R N 0.498 120.886 120.500 -0.187 0.000 2.105 70 R HA -0.062 4.278 4.340 -0.000 0.000 0.239 70 R C 1.936 178.173 176.300 -0.104 0.000 1.135 70 R CA 1.739 57.775 56.100 -0.107 0.000 0.967 70 R CB -1.284 28.971 30.300 -0.075 0.000 0.861 70 R HN 0.726 nan 8.270 nan 0.000 0.442 71 L N 0.069 121.224 121.223 -0.114 0.000 2.017 71 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 71 L C 2.110 178.900 176.870 -0.132 0.000 1.073 71 L CA 2.303 57.074 54.840 -0.114 0.000 0.745 71 L CB -1.082 40.916 42.059 -0.101 0.000 0.894 71 L HN 0.267 nan 8.230 nan 0.000 0.432 72 A N -0.565 122.183 122.820 -0.120 0.000 1.902 72 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 72 A C 2.434 179.946 177.584 -0.120 0.000 1.181 72 A CA 1.697 53.677 52.037 -0.095 0.000 0.623 72 A CB -1.188 17.810 19.000 -0.004 0.000 0.818 72 A HN 0.566 nan 8.150 nan 0.000 0.443 73 A N -0.463 122.341 122.820 -0.027 0.000 2.024 73 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 73 A C 1.804 179.351 177.584 -0.062 0.000 1.164 73 A CA 1.657 53.737 52.037 0.072 0.000 0.643 73 A CB -0.397 18.626 19.000 0.039 0.000 0.806 73 A HN 0.441 nan 8.150 nan 0.000 0.451 74 E N 0.365 120.476 120.200 -0.149 0.000 2.265 74 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 74 E C 2.052 178.499 176.600 -0.255 0.000 0.996 74 E CA 1.150 57.454 56.400 -0.159 0.000 0.832 74 E CB -0.378 29.240 29.700 -0.137 0.000 0.756 74 E HN 0.590 nan 8.360 nan 0.000 0.491 75 S N 0.032 115.423 115.700 -0.516 0.000 2.453 75 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 75 S C 0.936 175.212 174.600 -0.540 0.000 1.005 75 S CA 0.654 58.470 58.200 -0.641 0.000 0.949 75 S CB -0.105 62.547 63.200 -0.912 0.000 0.774 75 S HN 0.359 nan 8.310 nan 0.000 0.510 76 Y N -0.386 119.902 120.300 -0.020 0.000 2.500 76 Y HA 0.462 5.012 4.550 -0.000 0.000 0.246 76 Y C 1.160 177.052 175.900 -0.012 0.000 1.146 76 Y CA -0.508 57.583 58.100 -0.014 0.000 1.230 76 Y CB -0.452 38.001 38.460 -0.011 0.000 1.214 76 Y HN 0.064 nan 8.280 nan 0.000 0.526 77 L N -0.374 120.886 121.223 0.062 0.000 2.610 77 L HA -0.046 4.294 4.340 -0.000 0.000 0.232 77 L C 1.662 178.545 176.870 0.023 0.000 1.149 77 L CA 0.616 55.480 54.840 0.041 0.000 0.872 77 L CB -0.276 41.789 42.059 0.010 0.000 0.992 77 L HN 0.213 nan 8.230 nan 0.000 0.447 78 S N 0.038 115.748 115.700 0.018 0.000 2.387 78 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 78 S C 1.897 176.512 174.600 0.025 0.000 1.026 78 S CA 1.048 59.254 58.200 0.011 0.000 0.972 78 S CB -0.115 63.085 63.200 -0.000 0.000 0.814 78 S HN 0.609 nan 8.310 nan 0.000 0.477 79 Q N 1.550 121.378 119.800 0.046 0.000 2.165 79 Q HA 0.120 4.460 4.340 -0.000 0.000 0.197 79 Q C -0.173 175.849 176.000 0.037 0.000 0.952 79 Q CA 0.618 56.446 55.803 0.042 0.000 0.848 79 Q CB -0.660 28.109 28.738 0.053 0.000 0.931 79 Q HN 0.501 nan 8.270 nan 0.000 0.470 80 N N 1.621 120.349 118.700 0.047 0.000 2.696 80 N HA -0.141 4.599 4.740 -0.000 0.000 0.256 80 N C -0.386 175.142 175.510 0.030 0.000 1.031 80 N CA 0.341 53.414 53.050 0.038 0.000 0.730 80 N CB -0.754 37.751 38.487 0.029 0.000 0.894 80 N HN 0.448 nan 8.380 nan 0.000 0.544 81 N N -0.071 118.646 118.700 0.029 0.000 2.336 81 N HA 0.052 4.792 4.740 -0.000 0.000 0.189 81 N C 0.118 175.642 175.510 0.024 0.000 1.113 81 N CA 0.406 53.469 53.050 0.021 0.000 0.858 81 N CB 0.356 38.850 38.487 0.011 0.000 0.970 81 N HN 0.393 nan 8.380 nan 0.000 0.471 82 L N -1.463 119.779 121.223 0.032 0.000 2.330 82 L HA 0.709 5.049 4.340 -0.000 0.000 0.271 82 L C -0.466 176.428 176.870 0.039 0.000 1.013 82 L CA -0.991 53.869 54.840 0.033 0.000 0.816 82 L CB 1.873 43.951 42.059 0.033 0.000 1.287 82 L HN -0.213 nan 8.230 nan 0.000 0.435 83 C N 3.544 122.866 119.300 0.036 0.000 2.431 83 C HA 0.567 5.027 4.460 -0.000 0.000 0.321 83 C C 0.159 175.167 174.990 0.029 0.000 1.202 83 C CA -0.702 58.337 59.018 0.035 0.000 1.398 83 C CB 0.377 28.141 27.740 0.041 0.000 2.047 83 C HN 0.823 nan 8.230 nan 0.000 0.465 84 I N 6.472 127.056 120.570 0.024 0.000 2.574 84 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 84 I C 1.303 177.427 176.117 0.012 0.000 1.131 84 I CA 0.386 61.696 61.300 0.015 0.000 1.352 84 I CB 0.240 38.244 38.000 0.007 0.000 1.431 84 I HN 0.907 nan 8.210 nan 0.000 0.543 85 A N 7.478 130.307 122.820 0.014 0.000 1.943 85 A HA 0.287 4.607 4.320 -0.000 0.000 0.213 85 A C 0.869 178.456 177.584 0.005 0.000 1.181 85 A CA 0.655 52.698 52.037 0.010 0.000 0.653 85 A CB 0.371 19.382 19.000 0.018 0.000 0.833 85 A HN 0.635 nan 8.150 nan 0.000 0.451 86 L N 0.719 121.949 121.223 0.011 0.000 2.409 86 L HA 0.391 4.731 4.340 -0.000 0.000 0.272 86 L C -1.405 175.466 176.870 0.002 0.000 0.980 86 L CA -0.415 54.428 54.840 0.006 0.000 0.826 86 L CB 2.261 44.334 42.059 0.024 0.000 1.268 86 L HN 0.293 nan 8.230 nan 0.000 0.407 87 E N 4.692 124.886 120.200 -0.009 0.000 2.158 87 E HA 0.323 4.673 4.350 -0.000 0.000 0.271 87 E C 0.024 176.614 176.600 -0.016 0.000 0.911 87 E CA -0.485 55.906 56.400 -0.014 0.000 0.767 87 E CB 2.345 32.032 29.700 -0.021 0.000 1.120 87 E HN 0.569 nan 8.360 nan 0.000 0.405 88 L N 1.966 123.188 121.223 -0.003 0.000 2.640 88 L HA 0.295 4.635 4.340 -0.000 0.000 0.230 88 L C 0.931 177.797 176.870 -0.008 0.000 1.123 88 L CA 0.046 54.887 54.840 0.002 0.000 0.900 88 L CB -0.253 41.828 42.059 0.037 0.000 1.146 88 L HN 0.807 nan 8.230 nan 0.000 0.484 89 G N 0.846 109.634 108.800 -0.020 0.000 2.795 89 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.664 89 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.664 89 G C -2.811 172.051 174.900 -0.064 0.000 1.381 89 G CA -1.203 43.871 45.100 -0.044 0.000 0.853 89 G HN -0.044 nan 8.290 nan 0.000 0.545 90 P HA 0.263 nan 4.420 nan 0.000 0.264 90 P C 0.355 177.474 177.300 -0.302 0.000 1.179 90 P CA 1.249 64.126 63.100 -0.371 0.000 0.763 90 P CB -0.191 31.128 31.700 -0.635 0.000 0.806 91 H N -0.674 118.446 119.070 0.083 0.000 2.791 91 H HA -0.162 4.394 4.556 -0.000 0.000 0.302 91 H C 0.637 176.010 175.328 0.076 0.000 1.198 91 H CA 0.736 56.828 56.048 0.073 0.000 1.145 91 H CB -2.471 27.314 29.762 0.039 0.000 1.385 91 H HN 0.505 nan 8.280 nan 0.000 0.409 92 T N -4.897 109.757 114.554 0.166 0.000 3.022 92 T HA 0.021 4.371 4.350 -0.000 0.000 0.250 92 T C 1.274 176.112 174.700 0.231 0.000 1.060 92 T CA 0.557 62.752 62.100 0.160 0.000 1.013 92 T CB 0.173 69.115 68.868 0.123 0.000 0.982 92 T HN 0.454 nan 8.240 nan 0.000 0.508 93 Y N 0.743 121.115 120.300 0.119 0.000 2.506 93 Y HA 0.672 5.222 4.550 -0.000 0.000 0.287 93 Y C 0.517 176.498 175.900 0.136 0.000 1.147 93 Y CA -0.173 58.036 58.100 0.182 0.000 1.241 93 Y CB 0.770 39.328 38.460 0.163 0.000 1.279 93 Y HN 0.145 nan 8.280 nan 0.000 0.527 94 V N -0.560 119.471 119.914 0.195 0.000 3.216 94 V HA 0.697 4.817 4.120 -0.000 0.000 0.302 94 V C -0.046 176.117 176.094 0.115 0.000 1.286 94 V CA -0.455 61.876 62.300 0.052 0.000 1.048 94 V CB 1.438 33.333 31.823 0.120 0.000 1.081 94 V HN 0.311 nan 8.190 nan 0.000 0.442 95 G N 1.287 110.060 108.800 -0.044 0.000 2.588 95 G HA2 0.461 4.421 3.960 -0.000 0.000 0.281 95 G HA3 0.461 4.421 3.960 -0.000 0.000 0.281 95 G C -0.373 174.464 174.900 -0.105 0.000 1.236 95 G CA -0.306 44.721 45.100 -0.122 0.000 0.969 95 G HN 0.893 nan 8.290 nan 0.000 0.504 96 E N -0.801 119.247 120.200 -0.253 0.000 2.437 96 E HA 0.231 4.581 4.350 -0.000 0.000 0.263 96 E C -0.521 175.941 176.600 -0.231 0.000 1.030 96 E CA 0.507 56.822 56.400 -0.143 0.000 0.934 96 E CB 0.238 29.800 29.700 -0.229 0.000 0.943 96 E HN 0.492 nan 8.360 nan 0.000 0.444 97 H N 1.461 120.470 119.070 -0.101 0.000 2.621 97 H HA 0.444 5.000 4.556 -0.000 0.000 0.360 97 H C -0.511 174.733 175.328 -0.140 0.000 1.163 97 H CA -0.663 55.313 56.048 -0.119 0.000 1.194 97 H CB 1.409 31.125 29.762 -0.077 0.000 1.649 97 H HN 0.387 nan 8.280 nan 0.000 0.532 98 Q N 0.947 120.744 119.800 -0.005 0.000 2.413 98 Q HA 0.381 4.721 4.340 -0.000 0.000 0.276 98 Q C -1.226 174.735 176.000 -0.065 0.000 1.099 98 Q CA -1.277 54.496 55.803 -0.050 0.000 0.814 98 Q CB 3.250 31.977 28.738 -0.018 0.000 1.379 98 Q HN 0.402 nan 8.270 nan 0.000 0.436 99 L N 3.419 124.557 121.223 -0.142 0.000 2.257 99 L HA 0.462 4.801 4.340 -0.000 0.000 0.290 99 L C -1.009 175.823 176.870 -0.063 0.000 1.044 99 L CA -0.440 54.285 54.840 -0.192 0.000 0.810 99 L CB 0.676 42.486 42.059 -0.415 0.000 1.193 99 L HN 0.571 nan 8.230 nan 0.000 0.425 100 I N 5.441 126.016 120.570 0.008 0.000 2.378 100 I HA 0.749 4.919 4.170 -0.000 0.000 0.291 100 I C -0.571 175.563 176.117 0.027 0.000 0.992 100 I CA -0.286 61.037 61.300 0.038 0.000 1.154 100 I CB 1.165 39.222 38.000 0.094 0.000 1.315 100 I HN 0.787 nan 8.210 nan 0.000 0.448 101 C N 3.306 122.617 119.300 0.017 0.000 3.285 101 C HA 0.612 5.072 4.460 -0.000 0.000 0.325 101 C C -0.033 174.966 174.990 0.015 0.000 1.304 101 C CA -1.115 57.916 59.018 0.021 0.000 1.319 101 C CB 1.494 29.253 27.740 0.033 0.000 1.640 101 C HN 1.022 nan 8.230 nan 0.000 0.477 102 R N 1.218 121.725 120.500 0.012 0.000 2.523 102 R HA 0.033 4.373 4.340 -0.000 0.000 0.281 102 R C 0.350 176.658 176.300 0.013 0.000 0.969 102 R CA 0.532 56.637 56.100 0.008 0.000 1.093 102 R CB 0.427 30.731 30.300 0.006 0.000 0.917 102 R HN 0.765 nan 8.270 nan 0.000 0.408 103 K N 1.641 122.046 120.400 0.009 0.000 2.438 103 K HA -0.198 4.122 4.320 -0.000 0.000 0.270 103 K C 0.919 177.528 176.600 0.016 0.000 1.095 103 K CA 1.343 57.636 56.287 0.011 0.000 1.174 103 K CB -0.053 32.451 32.500 0.006 0.000 0.830 103 K HN 0.857 nan 8.250 nan 0.000 0.487 104 G N 3.339 112.152 108.800 0.021 0.000 2.184 104 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.264 104 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.264 104 G C 0.483 175.403 174.900 0.032 0.000 0.975 104 G CA 0.440 45.555 45.100 0.025 0.000 0.642 104 G HN 0.754 nan 8.290 nan 0.000 0.536 105 E N 0.548 120.769 120.200 0.035 0.000 2.479 105 E HA 0.056 4.406 4.350 -0.000 0.000 0.193 105 E C 2.472 179.110 176.600 0.062 0.000 1.049 105 E CA 0.802 57.227 56.400 0.042 0.000 0.870 105 E CB 0.036 29.756 29.700 0.033 0.000 0.944 105 E HN 0.725 nan 8.360 nan 0.000 0.492 106 S N 0.509 116.250 115.700 0.069 0.000 2.392 106 S HA -0.197 4.272 4.470 -0.000 0.000 0.232 106 S C 2.175 176.849 174.600 0.124 0.000 1.041 106 S CA 1.313 59.574 58.200 0.101 0.000 1.026 106 S CB -0.906 62.352 63.200 0.097 0.000 0.845 106 S HN 0.325 nan 8.310 nan 0.000 0.465 107 G N 2.351 111.207 108.800 0.093 0.000 2.446 107 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.217 107 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.217 107 G C 0.924 175.880 174.900 0.094 0.000 1.168 107 G CA 0.871 46.023 45.100 0.087 0.000 0.771 107 G HN 0.570 nan 8.290 nan 0.000 0.551 108 N N 0.320 119.069 118.700 0.081 0.000 2.761 108 N HA 0.289 5.029 4.740 -0.000 0.000 0.317 108 N C -0.714 174.843 175.510 0.079 0.000 1.546 108 N CA -0.201 52.893 53.050 0.074 0.000 1.015 108 N CB 1.261 39.778 38.487 0.050 0.000 1.343 108 N HN -0.008 nan 8.380 nan 0.000 0.504 109 V N 1.124 121.109 119.914 0.119 0.000 2.455 109 V HA 0.148 4.268 4.120 -0.000 0.000 0.273 109 V C 1.243 177.386 176.094 0.081 0.000 1.045 109 V CA 0.256 62.628 62.300 0.120 0.000 0.976 109 V CB 1.381 33.333 31.823 0.215 0.000 0.993 109 V HN 0.256 nan 8.190 nan 0.000 0.475 110 K N 3.722 124.136 120.400 0.023 0.000 2.424 110 K HA 0.314 4.634 4.320 -0.000 0.000 0.198 110 K C 0.364 176.924 176.600 -0.067 0.000 1.190 110 K CA -0.089 56.190 56.287 -0.014 0.000 0.935 110 K CB 0.710 33.209 32.500 -0.001 0.000 1.087 110 K HN 0.416 nan 8.250 nan 0.000 0.524 111 R N 1.564 122.027 120.500 -0.061 0.000 2.393 111 R HA 0.342 4.682 4.340 -0.000 0.000 0.315 111 R C -1.255 174.990 176.300 -0.091 0.000 0.952 111 R CA -0.391 55.663 56.100 -0.077 0.000 0.842 111 R CB 2.322 32.597 30.300 -0.042 0.000 1.163 111 R HN -0.127 nan 8.270 nan 0.000 0.450 112 V N 2.214 122.045 119.914 -0.138 0.000 2.448 112 V HA 0.558 4.678 4.120 -0.000 0.000 0.295 112 V C 0.135 176.207 176.094 -0.035 0.000 1.025 112 V CA -0.536 61.703 62.300 -0.101 0.000 0.859 112 V CB 1.842 33.522 31.823 -0.239 0.000 0.988 112 V HN 0.882 nan 8.190 nan 0.000 0.431 113 G N 5.780 114.586 108.800 0.009 0.000 2.365 113 G HA2 0.478 4.438 3.960 -0.000 0.000 0.249 113 G HA3 0.478 4.438 3.960 -0.000 0.000 0.249 113 G C -1.016 173.926 174.900 0.070 0.000 1.288 113 G CA -0.048 45.067 45.100 0.025 0.000 0.887 113 G HN 0.933 nan 8.290 nan 0.000 0.524 114 L N 2.104 123.367 121.223 0.066 0.000 2.470 114 L HA 0.423 4.763 4.340 -0.000 0.000 0.268 114 L C -0.964 175.962 176.870 0.094 0.000 0.964 114 L CA -0.922 53.982 54.840 0.106 0.000 0.839 114 L CB 2.306 44.425 42.059 0.101 0.000 1.276 114 L HN 0.455 nan 8.230 nan 0.000 0.403 115 D N 2.138 122.614 120.400 0.126 0.000 2.338 115 D HA 0.093 4.733 4.640 -0.000 0.000 0.255 115 D C 1.108 177.471 176.300 0.106 0.000 1.237 115 D CA 0.692 54.758 54.000 0.110 0.000 0.883 115 D CB 1.499 42.388 40.800 0.148 0.000 1.087 115 D HN 0.714 nan 8.370 nan 0.000 0.485 116 S N 4.126 119.873 115.700 0.077 0.000 2.442 116 S HA -0.186 4.284 4.470 -0.000 0.000 0.236 116 S C 1.405 176.051 174.600 0.076 0.000 1.007 116 S CA 0.603 58.845 58.200 0.071 0.000 0.965 116 S CB -0.125 63.106 63.200 0.052 0.000 0.773 116 S HN 0.574 nan 8.310 nan 0.000 0.504 117 R N 1.158 121.705 120.500 0.079 0.000 2.323 117 R HA 0.261 4.601 4.340 -0.000 0.000 0.198 117 R C 0.396 176.757 176.300 0.102 0.000 0.988 117 R CA 0.428 56.577 56.100 0.081 0.000 1.041 117 R CB -0.161 30.181 30.300 0.069 0.000 0.926 117 R HN 0.330 nan 8.270 nan 0.000 0.476 118 S N -0.027 115.745 115.700 0.120 0.000 2.640 118 S HA 0.488 4.958 4.470 -0.000 0.000 0.320 118 S C 0.672 175.345 174.600 0.121 0.000 1.097 118 S CA -0.587 57.692 58.200 0.132 0.000 1.092 118 S CB 1.488 64.798 63.200 0.184 0.000 0.988 118 S HN 0.280 nan 8.310 nan 0.000 0.470 119 A N 3.944 126.831 122.820 0.111 0.000 1.897 119 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 119 A C 1.723 179.371 177.584 0.107 0.000 1.181 119 A CA 1.817 53.919 52.037 0.108 0.000 0.620 119 A CB -0.934 18.134 19.000 0.113 0.000 0.821 119 A HN 0.835 nan 8.150 nan 0.000 0.443 120 D N -0.636 119.827 120.400 0.104 0.000 2.103 120 D HA -0.273 4.367 4.640 -0.000 0.000 0.190 120 D C 2.101 178.445 176.300 0.074 0.000 0.997 120 D CA 2.024 56.078 54.000 0.090 0.000 0.833 120 D CB -0.318 40.525 40.800 0.072 0.000 0.961 120 D HN 0.546 nan 8.370 nan 0.000 0.447 121 Q N -0.103 119.765 119.800 0.113 0.000 2.135 121 Q HA -0.241 4.098 4.340 -0.000 0.000 0.204 121 Q C 2.175 178.270 176.000 0.158 0.000 0.981 121 Q CA 1.496 57.398 55.803 0.166 0.000 0.856 121 Q CB -0.120 28.782 28.738 0.273 0.000 0.902 121 Q HN 0.247 nan 8.270 nan 0.000 0.425 122 K N 0.107 120.589 120.400 0.136 0.000 2.057 122 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 122 K C 0.871 177.536 176.600 0.109 0.000 1.049 122 K CA 0.647 57.009 56.287 0.125 0.000 0.931 122 K CB -0.121 32.442 32.500 0.105 0.000 0.714 122 K HN 0.159 nan 8.250 nan 0.000 0.440 126 D N 1.575 122.112 120.400 0.228 0.000 2.084 126 D HA -0.071 4.569 4.640 -0.000 0.000 0.194 126 D C 2.149 178.510 176.300 0.101 0.000 0.990 126 D CA 1.407 55.504 54.000 0.162 0.000 0.826 126 D CB 0.047 40.899 40.800 0.086 0.000 0.971 126 D HN 0.158 nan 8.370 nan 0.000 0.453 127 V N 1.067 120.983 119.914 0.003 0.000 2.282 127 V HA -0.267 3.852 4.120 -0.000 0.000 0.249 127 V C 2.248 178.279 176.094 -0.105 0.000 1.057 127 V CA 1.543 63.732 62.300 -0.185 0.000 1.032 127 V CB -0.620 30.873 31.823 -0.549 0.000 0.645 127 V HN 0.125 nan 8.190 nan 0.000 0.447 128 F N -0.291 119.652 119.950 -0.012 0.000 2.102 128 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 128 F C 1.972 177.628 175.800 -0.240 0.000 1.105 128 F CA 1.956 59.929 58.000 -0.046 0.000 1.239 128 F CB -0.185 38.681 39.000 -0.224 0.000 0.991 128 F HN 0.121 nan 8.300 nan 0.000 0.474 129 F N -0.211 119.919 119.950 0.301 0.000 2.383 129 F HA 0.367 4.894 4.527 -0.000 0.000 0.287 129 F C 1.616 177.460 175.800 0.075 0.000 1.069 129 F CA 0.754 58.873 58.000 0.198 0.000 1.402 129 F CB -0.947 38.187 39.000 0.223 0.000 1.116 129 F HN 0.102 nan 8.300 nan 0.000 0.549 134 V N 0.476 120.357 119.914 -0.056 0.000 2.630 134 V HA 0.545 4.665 4.120 -0.000 0.000 0.305 134 V C -0.215 175.789 176.094 -0.149 0.000 1.046 134 V CA -0.559 61.642 62.300 -0.165 0.000 0.934 134 V CB 1.907 33.454 31.823 -0.460 0.000 1.003 134 V HN 0.276 nan 8.190 nan 0.000 0.451 135 E N 3.927 124.045 120.200 -0.137 0.000 2.229 135 E HA 0.384 4.734 4.350 -0.000 0.000 0.283 135 E C -0.794 175.736 176.600 -0.117 0.000 1.030 135 E CA -0.672 55.671 56.400 -0.096 0.000 0.836 135 E CB 0.736 30.398 29.700 -0.062 0.000 1.068 135 E HN 0.551 nan 8.360 nan 0.000 0.401 136 R N 2.646 123.099 120.500 -0.078 0.000 2.207 136 R HA 0.266 4.606 4.340 -0.000 0.000 0.334 136 R C -0.990 175.295 176.300 -0.026 0.000 1.013 136 R CA -0.392 55.676 56.100 -0.052 0.000 0.858 136 R CB 1.371 31.659 30.300 -0.020 0.000 1.094 136 R HN 0.228 nan 8.270 nan 0.000 0.457 137 V N 2.659 122.561 119.914 -0.021 0.000 2.407 137 V HA 0.103 4.223 4.120 -0.000 0.000 0.278 137 V C 0.193 176.290 176.094 0.004 0.000 1.037 137 V CA -0.761 61.533 62.300 -0.010 0.000 0.900 137 V CB 1.512 33.325 31.823 -0.017 0.000 0.983 137 V HN 0.632 nan 8.190 nan 0.000 0.459 138 D N 5.357 125.762 120.400 0.008 0.000 2.367 138 D HA 0.312 4.952 4.640 -0.000 0.000 0.255 138 D C -0.663 175.644 176.300 0.011 0.000 1.300 138 D CA 0.564 54.575 54.000 0.017 0.000 0.959 138 D CB -0.079 40.731 40.800 0.017 0.000 1.064 138 D HN 0.418 nan 8.370 nan 0.000 0.509 139 L N 1.628 122.860 121.223 0.015 0.000 2.434 139 L HA 0.234 4.574 4.340 -0.000 0.000 0.260 139 L C 0.381 177.253 176.870 0.003 0.000 0.983 139 L CA -1.041 53.799 54.840 -0.000 0.000 0.820 139 L CB 2.005 44.055 42.059 -0.016 0.000 1.361 139 L HN 0.119 nan 8.230 nan 0.000 0.410 140 S N 0.250 115.938 115.700 -0.020 0.000 2.569 140 S HA -0.055 4.414 4.470 -0.000 0.000 0.274 140 S C 0.972 175.517 174.600 -0.093 0.000 1.353 140 S CA 0.284 58.455 58.200 -0.050 0.000 1.023 140 S CB 0.378 63.534 63.200 -0.073 0.000 0.876 140 S HN 0.541 nan 8.310 nan 0.000 0.540 141 Y N 3.624 123.702 120.300 -0.370 0.000 2.128 141 Y HA -0.182 4.368 4.550 -0.000 0.000 0.284 141 Y C 2.150 177.898 175.900 -0.253 0.000 1.154 141 Y CA 2.768 60.521 58.100 -0.577 0.000 1.149 141 Y CB -0.972 36.610 38.460 -1.464 0.000 0.976 141 Y HN 0.904 nan 8.280 nan 0.000 0.505 142 H N 0.310 119.068 119.070 -0.521 0.000 2.319 142 H HA -0.117 4.438 4.556 -0.000 0.000 0.299 142 H C 2.152 177.283 175.328 -0.328 0.000 1.092 142 H CA 1.863 57.633 56.048 -0.465 0.000 1.302 142 H CB -0.503 29.104 29.762 -0.258 0.000 1.373 142 H HN 0.536 nan 8.280 nan 0.000 0.497 143 E N 0.028 120.174 120.200 -0.090 0.000 2.110 143 E HA -0.127 4.222 4.350 -0.000 0.000 0.193 143 E C 2.311 178.844 176.600 -0.111 0.000 0.988 143 E CA 1.331 57.680 56.400 -0.085 0.000 0.804 143 E CB 0.005 29.673 29.700 -0.054 0.000 0.745 143 E HN 0.311 nan 8.360 nan 0.000 0.458 144 S N 0.937 116.554 115.700 -0.138 0.000 2.356 144 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 144 S C 1.874 176.378 174.600 -0.161 0.000 1.032 144 S CA 0.643 58.771 58.200 -0.120 0.000 1.005 144 S CB -0.165 62.984 63.200 -0.084 0.000 0.867 144 S HN 0.073 nan 8.310 nan 0.000 0.449 145 L N 2.054 123.106 121.223 -0.284 0.000 1.990 145 L HA -0.163 4.177 4.340 -0.000 0.000 0.213 145 L C 2.526 179.287 176.870 -0.183 0.000 1.072 145 L CA 1.757 56.428 54.840 -0.283 0.000 0.755 145 L CB -1.339 40.450 42.059 -0.451 0.000 0.889 145 L HN 0.375 nan 8.230 nan 0.000 0.432 146 Q N -1.509 118.189 119.800 -0.170 0.000 2.124 146 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 146 Q C 2.299 178.247 176.000 -0.087 0.000 0.977 146 Q CA 1.484 57.215 55.803 -0.120 0.000 0.850 146 Q CB -0.141 28.534 28.738 -0.105 0.000 0.901 146 Q HN 0.267 nan 8.270 nan 0.000 0.429 147 R N 0.299 120.750 120.500 -0.082 0.000 2.200 147 R HA 0.080 4.420 4.340 -0.000 0.000 0.208 147 R C 1.790 178.060 176.300 -0.050 0.000 1.033 147 R CA 0.461 56.526 56.100 -0.058 0.000 1.000 147 R CB 0.086 30.354 30.300 -0.052 0.000 0.906 147 R HN 0.214 nan 8.270 nan 0.000 0.462 148 I N -0.652 119.882 120.570 -0.060 0.000 2.163 148 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 148 I C 1.777 177.870 176.117 -0.040 0.000 1.081 148 I CA 1.012 62.286 61.300 -0.044 0.000 1.353 148 I CB -0.142 37.831 38.000 -0.045 0.000 1.054 148 I HN -0.059 nan 8.210 nan 0.000 0.407 149 V N 0.865 120.747 119.914 -0.053 0.000 2.392 149 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 149 V C 2.342 178.413 176.094 -0.038 0.000 1.059 149 V CA 1.807 64.079 62.300 -0.047 0.000 1.051 149 V CB -0.809 30.979 31.823 -0.059 0.000 0.658 149 V HN 0.398 nan 8.190 nan 0.000 0.455 150 K N -0.381 119.996 120.400 -0.040 0.000 2.148 150 K HA 0.044 4.364 4.320 -0.000 0.000 0.204 150 K C 1.741 178.326 176.600 -0.024 0.000 1.050 150 K CA 1.061 57.328 56.287 -0.032 0.000 0.942 150 K CB -0.121 32.359 32.500 -0.033 0.000 0.724 150 K HN 0.617 nan 8.250 nan 0.000 0.446 151 G N 1.390 110.176 108.800 -0.023 0.000 2.218 151 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.216 151 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.216 151 G C 0.661 175.551 174.900 -0.016 0.000 0.994 151 G CA 0.391 45.481 45.100 -0.016 0.000 0.637 151 G HN 0.379 nan 8.290 nan 0.000 0.505 152 D N 0.295 120.683 120.400 -0.020 0.000 2.117 152 D HA 0.098 4.738 4.640 -0.000 0.000 0.197 152 D C 1.288 177.576 176.300 -0.020 0.000 0.987 152 D CA 1.810 55.798 54.000 -0.019 0.000 0.829 152 D CB 0.089 40.876 40.800 -0.022 0.000 0.961 152 D HN 0.478 nan 8.370 nan 0.000 0.460 153 V N 0.710 120.611 119.914 -0.022 0.000 2.769 153 V HA 0.279 4.399 4.120 -0.000 0.000 0.312 153 V C 0.498 176.584 176.094 -0.012 0.000 1.058 153 V CA -0.646 61.641 62.300 -0.021 0.000 0.952 153 V CB 2.005 33.813 31.823 -0.025 0.000 1.019 153 V HN 0.004 nan 8.190 nan 0.000 0.445 154 D N 1.073 121.470 120.400 -0.004 0.000 2.431 154 D HA 0.353 4.993 4.640 -0.000 0.000 0.235 154 D C 0.485 176.802 176.300 0.029 0.000 0.980 154 D CA 0.971 54.979 54.000 0.014 0.000 0.912 154 D CB 0.997 41.812 40.800 0.024 0.000 1.056 154 D HN 0.648 nan 8.370 nan 0.000 0.494 155 A N 0.281 123.124 122.820 0.039 0.000 2.479 155 A HA 0.677 4.997 4.320 -0.000 0.000 0.296 155 A C -1.396 176.233 177.584 0.075 0.000 1.121 155 A CA -0.616 51.463 52.037 0.070 0.000 0.743 155 A CB 2.538 21.624 19.000 0.143 0.000 1.323 155 A HN -0.039 nan 8.150 nan 0.000 0.415 156 V N 1.085 121.060 119.914 0.101 0.000 2.891 156 V HA 0.549 4.669 4.120 -0.000 0.000 0.304 156 V C -1.640 174.563 176.094 0.182 0.000 1.171 156 V CA -0.429 61.962 62.300 0.152 0.000 0.943 156 V CB 1.712 33.624 31.823 0.148 0.000 1.037 156 V HN 0.800 nan 8.190 nan 0.000 0.427 157 I N 6.200 126.905 120.570 0.226 0.000 2.392 157 I HA 0.602 4.772 4.170 -0.000 0.000 0.295 157 I C -0.667 175.694 176.117 0.406 0.000 0.985 157 I CA 0.042 61.470 61.300 0.213 0.000 1.221 157 I CB 1.589 39.677 38.000 0.146 0.000 1.366 157 I HN 0.695 nan 8.210 nan 0.000 0.467 158 W N 4.685 125.993 121.300 0.012 0.000 2.959 158 W HA 0.339 4.999 4.660 -0.000 0.000 0.358 158 W C -0.616 175.760 176.519 -0.239 0.000 1.228 158 W CA -0.562 56.702 57.345 -0.135 0.000 1.183 158 W CB 0.981 30.149 29.460 -0.487 0.000 1.467 158 W HN 0.261 nan 8.180 nan 0.000 0.578 159 N N 1.245 119.521 118.700 -0.706 0.000 2.340 159 N HA 0.247 4.987 4.740 -0.000 0.000 0.236 159 N C 0.058 175.375 175.510 -0.321 0.000 1.296 159 N CA 1.006 53.610 53.050 -0.744 0.000 0.896 159 N CB 0.749 38.638 38.487 -0.998 0.000 1.127 159 N HN 0.492 nan 8.380 nan 0.000 0.442 165 E N 2.234 122.444 120.200 0.017 0.000 2.434 165 E HA 0.159 4.509 4.350 -0.000 0.000 0.243 165 E C 0.540 177.140 176.600 -0.001 0.000 1.250 165 E CA -0.182 56.221 56.400 0.005 0.000 1.568 165 E CB 0.044 29.743 29.700 -0.002 0.000 1.435 165 E HN 0.205 nan 8.360 nan 0.000 0.432 166 L N 0.391 121.620 121.223 0.010 0.000 2.376 166 L HA -0.041 4.299 4.340 -0.000 0.000 0.219 166 L C 1.744 178.611 176.870 -0.006 0.000 1.133 166 L CA 0.877 55.716 54.840 -0.001 0.000 0.816 166 L CB -2.203 39.868 42.059 0.020 0.000 0.933 166 L HN 0.266 nan 8.230 nan 0.000 0.449 170 G N 1.225 110.015 108.800 -0.017 0.000 2.270 170 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.224 170 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.224 170 G C -0.361 174.534 174.900 -0.009 0.000 1.079 170 G CA 0.223 45.316 45.100 -0.011 0.000 0.807 170 G HN 0.180 nan 8.290 nan 0.000 0.492 171 L N 0.114 121.332 121.223 -0.007 0.000 2.365 171 L HA 0.637 4.977 4.340 -0.000 0.000 0.273 171 L C 0.437 177.310 176.870 0.005 0.000 1.000 171 L CA -1.164 53.675 54.840 -0.002 0.000 0.819 171 L CB 1.827 43.883 42.059 -0.006 0.000 1.284 171 L HN 0.425 nan 8.230 nan 0.000 0.418 172 E N 2.071 122.276 120.200 0.009 0.000 2.167 172 E HA 0.606 4.956 4.350 -0.000 0.000 0.284 172 E C -0.716 175.890 176.600 0.010 0.000 1.016 172 E CA -0.781 55.625 56.400 0.011 0.000 0.817 172 E CB 1.832 31.540 29.700 0.013 0.000 1.080 172 E HN 0.600 nan 8.360 nan 0.000 0.397 173 A N 3.839 126.665 122.820 0.010 0.000 2.511 173 A HA 0.308 4.628 4.320 -0.000 0.000 0.340 173 A C -0.066 177.516 177.584 -0.004 0.000 1.396 173 A CA -0.766 51.277 52.037 0.009 0.000 0.887 173 A CB 0.340 19.355 19.000 0.024 0.000 1.145 173 A HN 0.670 nan 8.150 nan 0.000 0.497 174 T N 0.848 115.393 114.554 -0.016 0.000 2.753 174 T HA 0.570 4.920 4.350 -0.000 0.000 0.297 174 T C -2.785 171.888 174.700 -0.046 0.000 0.981 174 T CA -2.292 59.797 62.100 -0.019 0.000 0.956 174 T CB 0.786 69.654 68.868 -0.001 0.000 0.936 174 T HN 0.251 nan 8.240 nan 0.000 0.463 175 P HA 0.033 nan 4.420 nan 0.000 0.263 175 P C -0.624 176.611 177.300 -0.108 0.000 1.175 175 P CA -0.382 62.677 63.100 -0.069 0.000 0.761 175 P CB 0.273 31.949 31.700 -0.041 0.000 0.794 176 L N 4.105 125.196 121.223 -0.220 0.000 2.283 176 L HA 0.241 4.581 4.340 -0.000 0.000 0.287 176 L C 1.450 178.166 176.870 -0.256 0.000 1.073 176 L CA 0.929 55.502 54.840 -0.445 0.000 0.822 176 L CB -0.344 41.020 42.059 -1.158 0.000 1.186 176 L HN 0.529 nan 8.230 nan 0.000 0.436 177 T N -2.915 111.597 114.554 -0.069 0.000 3.098 177 T HA -0.009 4.340 4.350 -0.000 0.000 0.256 177 T C 1.189 175.964 174.700 0.124 0.000 0.921 177 T CA 0.172 62.311 62.100 0.064 0.000 0.916 177 T CB -0.043 68.852 68.868 0.045 0.000 1.246 177 T HN 0.392 nan 8.240 nan 0.000 0.511 178 D N 2.173 122.637 120.400 0.106 0.000 2.177 178 D HA -0.195 4.445 4.640 -0.000 0.000 0.189 178 D C 0.245 176.618 176.300 0.122 0.000 1.002 178 D CA 1.388 55.445 54.000 0.094 0.000 0.845 178 D CB -0.536 40.302 40.800 0.062 0.000 0.960 178 D HN 0.366 nan 8.370 nan 0.000 0.447 179 D N 0.279 120.812 120.400 0.221 0.000 2.371 179 D HA 0.020 4.660 4.640 -0.000 0.000 0.256 179 D C -1.370 175.010 176.300 0.133 0.000 1.193 179 D CA -1.452 52.627 54.000 0.130 0.000 0.881 179 D CB 1.659 42.472 40.800 0.022 0.000 1.143 179 D HN 0.127 nan 8.370 nan 0.000 0.473 180 P HA -0.133 nan 4.420 nan 0.000 0.219 180 P C 1.113 178.408 177.300 -0.007 0.000 1.146 180 P CA 0.815 63.929 63.100 0.022 0.000 0.808 180 P CB 0.397 32.090 31.700 -0.011 0.000 0.779 181 R N -1.467 118.973 120.500 -0.100 0.000 2.120 181 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 181 R C 2.334 178.557 176.300 -0.128 0.000 1.123 181 R CA 1.069 57.070 56.100 -0.165 0.000 0.975 181 R CB -0.758 29.375 30.300 -0.278 0.000 0.866 181 R HN 0.176 nan 8.270 nan 0.000 0.446 182 F N 0.831 120.778 119.950 -0.005 0.000 2.069 182 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 182 F C 2.333 178.153 175.800 0.033 0.000 1.113 182 F CA 1.156 59.163 58.000 0.012 0.000 1.214 182 F CB -0.652 38.373 39.000 0.041 0.000 0.978 182 F HN -0.009 nan 8.300 nan 0.000 0.474 183 L N -0.070 121.288 121.223 0.224 0.000 2.042 183 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 183 L C 2.353 179.262 176.870 0.065 0.000 1.076 183 L CA 1.702 56.619 54.840 0.129 0.000 0.749 183 L CB -0.570 41.533 42.059 0.073 0.000 0.893 183 L HN 0.310 nan 8.230 nan 0.000 0.432 184 Q N -0.716 119.102 119.800 0.031 0.000 2.124 184 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 184 Q C 2.151 178.145 176.000 -0.009 0.000 0.977 184 Q CA 1.521 57.316 55.803 -0.013 0.000 0.850 184 Q CB -0.194 28.517 28.738 -0.045 0.000 0.901 184 Q HN 0.615 nan 8.270 nan 0.000 0.429 185 A N 0.927 123.761 122.820 0.024 0.000 2.121 185 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 185 A C 2.144 179.823 177.584 0.160 0.000 1.154 185 A CA 1.663 53.730 52.037 0.050 0.000 0.679 185 A CB -0.535 18.489 19.000 0.040 0.000 0.795 185 A HN 0.490 nan 8.150 nan 0.000 0.458 186 T N -2.373 112.285 114.554 0.173 0.000 3.081 186 T HA 0.154 4.503 4.350 -0.000 0.000 0.250 186 T C 0.284 175.098 174.700 0.190 0.000 1.100 186 T CA 0.135 62.383 62.100 0.246 0.000 1.038 186 T CB -0.164 68.891 68.868 0.311 0.000 0.962 186 T HN 0.508 nan 8.240 nan 0.000 0.516 187 E N 1.778 122.027 120.200 0.082 0.000 2.081 187 E HA 0.598 4.948 4.350 -0.000 0.000 0.281 187 E C -0.443 176.155 176.600 -0.003 0.000 0.986 187 E CA -0.683 55.735 56.400 0.029 0.000 0.796 187 E CB 1.399 31.083 29.700 -0.026 0.000 1.085 187 E HN 0.491 nan 8.360 nan 0.000 0.398 188 A N 3.133 126.014 122.820 0.102 0.000 2.388 188 A HA 0.464 4.784 4.320 -0.000 0.000 0.257 188 A C -0.299 177.294 177.584 0.015 0.000 1.095 188 A CA -0.347 51.753 52.037 0.104 0.000 0.791 188 A CB 0.797 19.977 19.000 0.301 0.000 1.029 188 A HN 0.449 nan 8.150 nan 0.000 0.489 189 V N 2.463 122.359 119.914 -0.029 0.000 2.971 189 V HA 0.448 4.568 4.120 -0.000 0.000 0.309 189 V C -0.827 175.267 176.094 -0.001 0.000 1.130 189 V CA -0.441 61.845 62.300 -0.023 0.000 0.964 189 V CB 2.432 34.222 31.823 -0.055 0.000 1.029 189 V HN 0.739 nan 8.190 nan 0.000 0.427 190 V N 5.456 125.381 119.914 0.018 0.000 2.417 190 V HA 0.568 4.688 4.120 -0.000 0.000 0.291 190 V C -0.756 175.352 176.094 0.025 0.000 1.024 190 V CA -0.644 61.676 62.300 0.033 0.000 0.861 190 V CB 1.559 33.419 31.823 0.063 0.000 0.985 190 V HN 0.536 nan 8.190 nan 0.000 0.436 191 L N 4.654 125.889 121.223 0.019 0.000 2.334 191 L HA 0.835 5.175 4.340 -0.000 0.000 0.276 191 L C 0.390 177.274 176.870 0.023 0.000 1.014 191 L CA 0.317 55.168 54.840 0.018 0.000 0.815 191 L CB 2.167 44.230 42.059 0.007 0.000 1.268 191 L HN 0.952 nan 8.230 nan 0.000 0.428 192 T N -0.009 114.561 114.554 0.026 0.000 2.907 192 T HA 0.625 4.975 4.350 -0.000 0.000 0.290 192 T C 0.057 174.774 174.700 0.028 0.000 1.066 192 T CA -1.042 61.076 62.100 0.030 0.000 1.012 192 T CB 1.238 70.127 68.868 0.035 0.000 1.184 192 T HN 0.401 nan 8.240 nan 0.000 0.522 193 R N 0.573 121.091 120.500 0.029 0.000 2.537 193 R HA 0.259 4.598 4.340 -0.000 0.000 0.280 193 R C 1.369 177.695 176.300 0.043 0.000 1.058 193 R CA -0.167 55.950 56.100 0.028 0.000 1.057 193 R CB 0.790 31.104 30.300 0.024 0.000 0.973 193 R HN 0.553 nan 8.270 nan 0.000 0.438 194 V N 2.943 122.882 119.914 0.043 0.000 2.594 194 V HA -0.191 3.929 4.120 -0.000 0.000 0.253 194 V C 1.451 177.591 176.094 0.077 0.000 1.069 194 V CA 2.467 64.802 62.300 0.058 0.000 1.082 194 V CB -0.286 31.564 31.823 0.045 0.000 0.680 194 V HN 0.885 nan 8.190 nan 0.000 0.469 195 D N -1.592 118.845 120.400 0.061 0.000 2.349 195 D HA -0.054 4.586 4.640 -0.000 0.000 0.214 195 D C 0.871 177.226 176.300 0.092 0.000 1.063 195 D CA 0.030 54.070 54.000 0.067 0.000 0.847 195 D CB -0.310 40.511 40.800 0.035 0.000 0.933 195 D HN 0.403 nan 8.370 nan 0.000 0.513 196 D N 0.523 120.974 120.400 0.084 0.000 2.801 196 D HA -0.055 4.585 4.640 -0.000 0.000 0.232 196 D C 0.863 177.230 176.300 0.113 0.000 1.128 196 D CA -0.469 53.582 54.000 0.085 0.000 1.003 196 D CB -0.748 40.084 40.800 0.053 0.000 1.110 196 D HN 0.093 nan 8.370 nan 0.000 0.477 197 Y N 1.623 121.932 120.300 0.016 0.000 2.081 197 Y HA -0.091 4.459 4.550 -0.000 0.000 0.280 197 Y C -1.483 174.429 175.900 0.020 0.000 1.163 197 Y CA 0.976 59.086 58.100 0.015 0.000 1.135 197 Y CB -1.203 37.263 38.460 0.010 0.000 0.970 197 Y HN 0.239 nan 8.280 nan 0.000 0.498 201 Q N 0.932 120.559 119.800 -0.288 0.000 2.020 201 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 201 Q C 1.918 177.836 176.000 -0.138 0.000 0.982 201 Q CA 1.680 57.330 55.803 -0.254 0.000 0.838 201 Q CB -0.021 28.538 28.738 -0.299 0.000 0.899 201 Q HN 0.212 nan 8.270 nan 0.000 0.423 202 L N 0.424 121.594 121.223 -0.088 0.000 2.083 202 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 202 L C 1.878 178.701 176.870 -0.078 0.000 1.083 202 L CA 1.423 56.232 54.840 -0.051 0.000 0.752 202 L CB -0.264 41.814 42.059 0.032 0.000 0.899 202 L HN 0.217 nan 8.230 nan 0.000 0.433 203 L N -0.865 120.354 121.223 -0.007 0.000 1.988 203 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 203 L C 2.837 179.647 176.870 -0.099 0.000 1.071 203 L CA 1.333 56.173 54.840 0.000 0.000 0.744 203 L CB -0.581 41.528 42.059 0.083 0.000 0.893 203 L HN 0.300 nan 8.230 nan 0.000 0.433 204 R N 0.317 120.767 120.500 -0.084 0.000 2.134 204 R HA -0.273 4.067 4.340 -0.000 0.000 0.248 204 R C 2.047 178.277 176.300 -0.116 0.000 1.143 204 R CA 2.192 58.237 56.100 -0.092 0.000 0.957 204 R CB -0.481 29.764 30.300 -0.092 0.000 0.867 204 R HN 0.433 nan 8.270 nan 0.000 0.441 205 A N 0.264 123.003 122.820 -0.135 0.000 1.841 205 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 205 A C 2.301 179.766 177.584 -0.198 0.000 1.195 205 A CA 2.096 54.047 52.037 -0.144 0.000 0.611 205 A CB -0.835 18.087 19.000 -0.129 0.000 0.835 205 A HN 0.365 nan 8.150 nan 0.000 0.443 206 V N -1.240 118.486 119.914 -0.313 0.000 2.871 206 V HA 0.156 4.276 4.120 -0.000 0.000 0.256 206 V C 0.955 176.795 176.094 -0.423 0.000 1.082 206 V CA 0.823 62.856 62.300 -0.444 0.000 1.105 206 V CB -1.200 30.147 31.823 -0.794 0.000 0.713 206 V HN 0.652 nan 8.190 nan 0.000 0.473 207 V N 1.402 121.115 119.914 -0.335 0.000 2.427 207 V HA 0.708 4.828 4.120 -0.000 0.000 0.286 207 V C -0.926 175.089 176.094 -0.132 0.000 1.034 207 V CA -0.445 61.724 62.300 -0.219 0.000 0.893 207 V CB 1.360 33.095 31.823 -0.145 0.000 0.982 207 V HN 0.604 nan 8.190 nan 0.000 0.452 208 D N 3.403 123.746 120.400 -0.095 0.000 2.481 208 D HA 0.330 4.969 4.640 -0.000 0.000 0.246 208 D C 0.481 176.759 176.300 -0.037 0.000 1.109 208 D CA -0.748 53.219 54.000 -0.056 0.000 0.845 208 D CB 2.003 42.789 40.800 -0.022 0.000 1.160 208 D HN 0.580 nan 8.370 nan 0.000 0.534 209 K N 1.034 121.393 120.400 -0.069 0.000 2.077 209 K HA -0.265 4.055 4.320 -0.000 0.000 0.213 209 K C 1.560 178.144 176.600 -0.027 0.000 1.051 209 K CA 1.362 57.603 56.287 -0.076 0.000 0.929 209 K CB -0.322 32.089 32.500 -0.147 0.000 0.715 209 K HN 0.526 nan 8.250 nan 0.000 0.451 210 H N 0.122 119.196 119.070 0.006 0.000 2.357 210 H HA -0.131 4.425 4.556 -0.000 0.000 0.296 210 H C 2.131 177.475 175.328 0.026 0.000 1.108 210 H CA 1.789 57.846 56.048 0.014 0.000 1.273 210 H CB -0.288 29.478 29.762 0.007 0.000 1.367 210 H HN 0.363 nan 8.280 nan 0.000 0.498 211 A N 0.692 123.601 122.820 0.149 0.000 1.874 211 A HA -0.043 4.277 4.320 -0.000 0.000 0.214 211 A C 2.698 180.352 177.584 0.117 0.000 1.189 211 A CA 0.889 52.991 52.037 0.109 0.000 0.615 211 A CB -0.894 18.147 19.000 0.069 0.000 0.830 211 A HN 0.361 nan 8.150 nan 0.000 0.443 212 L N -0.859 120.409 121.223 0.075 0.000 1.997 212 L HA -0.234 4.106 4.340 -0.000 0.000 0.216 212 L C 2.406 179.347 176.870 0.119 0.000 1.074 212 L CA 1.760 56.638 54.840 0.063 0.000 0.763 212 L CB -0.270 41.802 42.059 0.022 0.000 0.890 212 L HN 0.349 nan 8.230 nan 0.000 0.434 213 L N -0.327 120.958 121.223 0.104 0.000 2.083 213 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 213 L C 2.622 179.566 176.870 0.124 0.000 1.083 213 L CA 1.912 56.818 54.840 0.110 0.000 0.752 213 L CB -0.972 41.144 42.059 0.096 0.000 0.899 213 L HN 0.343 nan 8.230 nan 0.000 0.433 214 A N -1.784 121.116 122.820 0.133 0.000 1.897 214 A HA -0.243 4.076 4.320 -0.000 0.000 0.215 214 A C 2.218 179.869 177.584 0.112 0.000 1.181 214 A CA 1.450 53.551 52.037 0.107 0.000 0.620 214 A CB -0.857 18.196 19.000 0.089 0.000 0.821 214 A HN 0.556 nan 8.150 nan 0.000 0.443 215 H N -0.364 118.737 119.070 0.052 0.000 2.289 215 H HA -0.259 4.297 4.556 -0.000 0.000 0.294 215 H C 2.263 177.627 175.328 0.059 0.000 1.095 215 H CA 2.468 58.548 56.048 0.055 0.000 1.256 215 H CB -0.066 29.732 29.762 0.060 0.000 1.359 215 H HN 0.625 nan 8.280 nan 0.000 0.487 216 Q N -0.499 119.461 119.800 0.266 0.000 2.061 216 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 216 Q C 2.234 178.294 176.000 0.099 0.000 0.984 216 Q CA 1.664 57.579 55.803 0.186 0.000 0.846 216 Q CB 0.047 28.871 28.738 0.144 0.000 0.902 216 Q HN 0.499 nan 8.270 nan 0.000 0.421 217 Q N 0.446 120.294 119.800 0.079 0.000 2.096 217 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 217 Q C 2.021 178.030 176.000 0.017 0.000 0.982 217 Q CA 1.449 57.279 55.803 0.045 0.000 0.850 217 Q CB -0.255 28.511 28.738 0.048 0.000 0.901 217 Q HN 0.403 nan 8.270 nan 0.000 0.422 218 R N -0.361 120.136 120.500 -0.005 0.000 2.152 218 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 218 R C 2.187 178.454 176.300 -0.055 0.000 1.117 218 R CA 0.926 56.995 56.100 -0.051 0.000 0.981 218 R CB -0.010 30.221 30.300 -0.114 0.000 0.870 218 R HN 0.092 nan 8.270 nan 0.000 0.451 219 V N -0.248 119.649 119.914 -0.028 0.000 2.446 219 V HA -0.138 3.982 4.120 -0.000 0.000 0.244 219 V C 2.245 178.350 176.094 0.019 0.000 1.039 219 V CA 1.074 63.380 62.300 0.010 0.000 1.045 219 V CB -0.014 31.856 31.823 0.079 0.000 0.681 219 V HN 0.055 nan 8.190 nan 0.000 0.459 220 V N 1.083 121.009 119.914 0.020 0.000 2.255 220 V HA -0.260 3.859 4.120 -0.000 0.000 0.247 220 V C 2.802 178.895 176.094 -0.003 0.000 1.051 220 V CA 2.526 64.828 62.300 0.004 0.000 1.018 220 V CB -0.933 30.891 31.823 0.001 0.000 0.641 220 V HN 0.749 nan 8.190 nan 0.000 0.445 221 S N 0.241 115.939 115.700 -0.003 0.000 2.419 221 S HA -0.012 4.457 4.470 -0.000 0.000 0.233 221 S C 1.754 176.350 174.600 -0.007 0.000 1.016 221 S CA 1.640 59.836 58.200 -0.006 0.000 0.974 221 S CB -0.118 63.078 63.200 -0.006 0.000 0.786 221 S HN 1.470 nan 8.310 nan 0.000 0.492 222 G N 0.748 109.544 108.800 -0.006 0.000 2.175 222 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 222 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 222 G C 0.504 175.397 174.900 -0.011 0.000 0.982 222 G CA 0.567 45.665 45.100 -0.005 0.000 0.641 222 G HN 0.582 nan 8.290 nan 0.000 0.527 223 E N 0.271 120.460 120.200 -0.019 0.000 2.209 223 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 223 E C 1.204 177.784 176.600 -0.033 0.000 0.993 223 E CA 1.640 58.026 56.400 -0.024 0.000 0.819 223 E CB 0.006 29.689 29.700 -0.027 0.000 0.745 223 E HN 0.835 nan 8.360 nan 0.000 0.477 224 Q N -0.443 119.329 119.800 -0.047 0.000 2.379 224 Q HA 0.390 4.730 4.340 -0.000 0.000 0.278 224 Q C -1.397 174.586 176.000 -0.027 0.000 1.068 224 Q CA -0.905 54.867 55.803 -0.052 0.000 0.816 224 Q CB 1.379 30.055 28.738 -0.103 0.000 1.387 224 Q HN -0.161 nan 8.270 nan 0.000 0.413 225 E N 2.822 123.021 120.200 -0.003 0.000 2.289 225 E HA 0.258 4.608 4.350 -0.000 0.000 0.278 225 E C -2.060 174.579 176.600 0.064 0.000 1.032 225 E CA -1.710 54.708 56.400 0.029 0.000 0.854 225 E CB 0.606 30.319 29.700 0.022 0.000 1.046 225 E HN 0.430 nan 8.360 nan 0.000 0.409 226 P HA 0.006 nan 4.420 nan 0.000 0.272 226 P C -0.827 176.563 177.300 0.149 0.000 1.223 226 P CA -0.350 62.891 63.100 0.235 0.000 0.784 226 P CB 1.111 33.030 31.700 0.366 0.000 0.923 227 S N 1.831 117.661 115.700 0.216 0.000 2.779 227 S HA 0.642 5.112 4.470 -0.000 0.000 0.293 227 S C -1.218 173.508 174.600 0.210 0.000 1.150 227 S CA -0.599 57.649 58.200 0.080 0.000 1.057 227 S CB -0.242 63.019 63.200 0.102 0.000 1.021 227 S HN 0.467 nan 8.310 nan 0.000 0.485 228 Y N 0.000 120.423 120.300 0.205 0.000 2.660 228 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 228 Y CA 0.000 58.293 58.100 0.322 0.000 1.940 228 Y CB 0.000 38.642 38.460 0.303 0.000 1.050 228 Y HN 0.000 nan 8.280 nan 0.000 0.758