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 3bl1_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.293 175.328 -0.059 0.000 0.993 4 H CA 0.000 56.042 56.048 -0.009 0.000 1.023 4 H CB 0.000 29.738 29.762 -0.040 0.000 1.292 5 W N 1.553 122.979 121.300 0.210 0.000 2.112 5 W HA 0.504 5.168 4.660 0.006 0.000 0.349 5 W C -0.341 176.145 176.519 -0.055 0.000 1.289 5 W CA 0.321 57.691 57.345 0.041 0.000 1.256 5 W CB -0.372 28.954 29.460 -0.222 0.000 1.148 5 W HN 0.678 nan 8.180 nan 0.000 0.590 6 G N 0.882 109.750 108.800 0.113 0.000 2.896 6 G HA2 0.441 4.382 3.960 -0.032 0.000 0.247 6 G HA3 0.441 4.382 3.960 -0.032 0.000 0.247 6 G C -1.754 173.076 174.900 -0.116 0.000 1.187 6 G CA -0.726 44.243 45.100 -0.219 0.000 0.837 6 G HN 0.467 nan 8.290 nan 0.000 0.559 7 Y N 0.617 120.888 120.300 -0.047 0.000 2.707 7 Y HA 0.454 4.977 4.550 -0.044 0.000 0.249 7 Y C 1.434 177.262 175.900 -0.120 0.000 1.166 7 Y CA -0.239 57.842 58.100 -0.032 0.000 1.184 7 Y CB 1.042 39.456 38.460 -0.076 0.000 1.240 7 Y HN 0.641 nan 8.280 nan 0.000 0.547 8 G N 0.082 108.868 108.800 -0.022 0.000 2.557 8 G HA2 0.132 4.073 3.960 -0.032 0.000 0.292 8 G HA3 0.132 4.073 3.960 -0.032 0.000 0.292 8 G C 0.864 175.706 174.900 -0.096 0.000 1.237 8 G CA -0.431 44.641 45.100 -0.047 0.000 0.978 8 G HN 0.051 nan 8.290 nan 0.000 0.498 9 K N -0.931 119.361 120.400 -0.180 0.000 2.147 9 K HA -0.103 4.198 4.320 -0.032 0.000 0.205 9 K C 1.722 178.052 176.600 -0.450 0.000 1.049 9 K CA 1.348 57.430 56.287 -0.342 0.000 0.936 9 K CB -0.056 32.135 32.500 -0.516 0.000 0.722 9 K HN 0.626 nan 8.250 nan 0.000 0.446 10 H N -0.971 118.019 119.070 -0.134 0.000 2.586 10 H HA 0.051 4.586 4.556 -0.034 0.000 0.273 10 H C 0.708 175.649 175.328 -0.644 0.000 0.997 10 H CA 0.436 56.263 56.048 -0.368 0.000 1.177 10 H CB 0.313 29.959 29.762 -0.195 0.000 1.471 10 H HN 0.291 nan 8.280 nan 0.000 0.538 11 N N -0.691 117.844 118.700 -0.276 0.000 2.036 11 N HA 0.081 4.802 4.740 -0.032 0.000 0.228 11 N C 0.755 176.386 175.510 0.202 0.000 1.368 11 N CA 0.263 53.269 53.050 -0.073 0.000 0.846 11 N CB -0.110 38.380 38.487 0.005 0.000 1.145 11 N HN 0.153 nan 8.380 nan 0.000 0.502 12 G N 1.321 110.174 108.800 0.088 0.000 2.570 12 G HA2 0.276 4.217 3.960 -0.032 0.000 0.276 12 G HA3 0.276 4.217 3.960 -0.032 0.000 0.276 12 G C -1.475 173.081 174.900 -0.573 0.000 1.346 12 G CA -0.998 44.079 45.100 -0.038 0.000 1.034 12 G HN -0.057 nan 8.290 nan 0.000 0.512 13 P HA -0.130 nan 4.420 nan 0.000 0.218 13 P C 1.686 178.477 177.300 -0.849 0.000 1.146 13 P CA 1.543 63.503 63.100 -1.900 0.000 0.820 13 P CB 0.161 31.129 31.700 -1.220 0.000 0.778 14 E N -1.672 118.257 120.200 -0.451 0.000 2.427 14 E HA -0.170 4.161 4.350 -0.032 0.000 0.196 14 E C 1.174 177.659 176.600 -0.191 0.000 1.028 14 E CA 1.051 57.296 56.400 -0.258 0.000 0.864 14 E CB -0.790 28.765 29.700 -0.241 0.000 0.813 14 E HN 0.455 nan 8.360 nan 0.000 0.514 15 H N -1.340 117.676 119.070 -0.090 0.000 2.648 15 H HA 0.060 4.598 4.556 -0.030 0.000 0.265 15 H C 1.008 176.404 175.328 0.113 0.000 0.961 15 H CA 0.063 56.121 56.048 0.017 0.000 1.185 15 H CB 0.116 29.916 29.762 0.064 0.000 1.449 15 H HN 0.217 nan 8.280 nan 0.000 0.523 16 W N 1.775 123.144 121.300 0.114 0.000 2.363 16 W HA -0.134 4.509 4.660 -0.029 0.000 0.296 16 W C 2.452 179.035 176.519 0.105 0.000 1.212 16 W CA 1.333 58.757 57.345 0.132 0.000 1.260 16 W CB -1.270 28.224 29.460 0.056 0.000 1.131 16 W HN 0.548 nan 8.180 nan 0.000 0.530 17 H N -0.422 118.819 119.070 0.286 0.000 2.460 17 H HA -0.104 4.434 4.556 -0.031 0.000 0.297 17 H C 1.828 177.219 175.328 0.105 0.000 1.103 17 H CA 2.046 58.194 56.048 0.167 0.000 1.292 17 H CB -0.694 29.114 29.762 0.076 0.000 1.376 17 H HN 0.046 nan 8.280 nan 0.000 0.531 18 K N 0.119 120.202 120.400 -0.528 0.000 2.001 18 K HA -0.109 4.192 4.320 -0.032 0.000 0.208 18 K C 1.575 178.052 176.600 -0.205 0.000 1.048 18 K CA 1.721 57.803 56.287 -0.342 0.000 0.932 18 K CB 0.020 32.313 32.500 -0.346 0.000 0.715 18 K HN 0.314 nan 8.250 nan 0.000 0.437 19 D N -0.734 119.513 120.400 -0.255 0.000 2.234 19 D HA -0.023 4.598 4.640 -0.032 0.000 0.205 19 D C -0.272 175.556 176.300 -0.788 0.000 0.962 19 D CA 0.895 54.562 54.000 -0.555 0.000 0.855 19 D CB 0.251 40.577 40.800 -0.790 0.000 0.951 19 D HN 0.050 nan 8.370 nan 0.000 0.500 20 F N -0.710 119.235 119.950 -0.008 0.000 2.564 20 F HA 0.330 4.837 4.527 -0.034 0.000 0.361 20 F C -1.810 174.021 175.800 0.050 0.000 1.161 20 F CA -2.176 55.823 58.000 -0.002 0.000 1.198 20 F CB 1.810 40.775 39.000 -0.058 0.000 1.424 20 F HN -0.226 nan 8.300 nan 0.000 0.517 21 P HA -0.248 nan 4.420 nan 0.000 0.216 21 P C 2.020 179.407 177.300 0.144 0.000 1.154 21 P CA 1.522 64.702 63.100 0.133 0.000 0.865 21 P CB 0.352 32.097 31.700 0.075 0.000 0.789 22 I N -1.249 119.404 120.570 0.138 0.000 3.010 22 I HA -0.213 3.938 4.170 -0.032 0.000 0.271 22 I C 1.711 177.904 176.117 0.127 0.000 1.293 22 I CA 0.470 61.839 61.300 0.114 0.000 1.452 22 I CB -0.255 37.802 38.000 0.095 0.000 1.082 22 I HN -0.103 nan 8.210 nan 0.000 0.484 23 A N 0.137 123.064 122.820 0.179 0.000 2.186 23 A HA -0.201 4.100 4.320 -0.032 0.000 0.219 23 A C 1.951 179.606 177.584 0.118 0.000 1.159 23 A CA 1.377 53.526 52.037 0.186 0.000 0.680 23 A CB -0.316 18.857 19.000 0.289 0.000 0.787 23 A HN 0.467 nan 8.150 nan 0.000 0.467 24 K N -0.646 119.809 120.400 0.091 0.000 2.478 24 K HA 0.231 4.532 4.320 -0.032 0.000 0.205 24 K C 0.952 177.576 176.600 0.040 0.000 1.033 24 K CA 0.127 56.438 56.287 0.039 0.000 1.091 24 K CB 0.789 33.293 32.500 0.007 0.000 0.844 24 K HN 0.376 nan 8.250 nan 0.000 0.507 25 G N 0.797 109.632 108.800 0.060 0.000 2.570 25 G HA2 -0.034 3.907 3.960 -0.032 0.000 0.276 25 G HA3 -0.034 3.907 3.960 -0.032 0.000 0.276 25 G C 0.594 175.525 174.900 0.053 0.000 1.346 25 G CA -0.283 44.851 45.100 0.056 0.000 1.034 25 G HN 0.039 nan 8.290 nan 0.000 0.512 26 E N -0.284 119.948 120.200 0.054 0.000 2.158 26 E HA -0.055 4.276 4.350 -0.032 0.000 0.191 26 E C 1.534 178.180 176.600 0.077 0.000 0.982 26 E CA 0.639 57.072 56.400 0.055 0.000 0.823 26 E CB 0.077 29.807 29.700 0.049 0.000 0.766 26 E HN 0.639 nan 8.360 nan 0.000 0.468 27 R N 1.045 121.604 120.500 0.098 0.000 2.983 27 R HA 0.290 4.611 4.340 -0.032 0.000 0.300 27 R C -0.156 176.250 176.300 0.175 0.000 1.367 27 R CA -0.388 55.800 56.100 0.145 0.000 1.564 27 R CB 0.444 30.834 30.300 0.151 0.000 1.314 27 R HN -0.210 nan 8.270 nan 0.000 0.622 28 Q N 0.957 120.846 119.800 0.148 0.000 2.259 28 Q HA 0.371 4.692 4.340 -0.032 0.000 0.246 28 Q C -0.467 175.633 176.000 0.166 0.000 0.920 28 Q CA -0.198 55.691 55.803 0.145 0.000 0.895 28 Q CB 2.182 30.977 28.738 0.095 0.000 1.220 28 Q HN 0.386 nan 8.270 nan 0.000 0.439 29 S N 2.275 118.066 115.700 0.152 0.000 2.566 29 S HA 0.666 5.117 4.470 -0.032 0.000 0.298 29 S C -2.346 172.224 174.600 -0.051 0.000 1.083 29 S CA -1.146 57.082 58.200 0.047 0.000 0.978 29 S CB 2.019 65.246 63.200 0.046 0.000 1.073 29 S HN 0.441 nan 8.310 nan 0.000 0.491 30 P HA 0.519 nan 4.420 nan 0.000 0.282 30 P C -0.997 176.132 177.300 -0.286 0.000 1.287 30 P CA -0.504 62.249 63.100 -0.579 0.000 0.792 30 P CB 0.628 31.751 31.700 -0.962 0.000 1.163 31 V N -4.054 115.700 119.914 -0.267 0.000 3.102 31 V HA 0.546 4.647 4.120 -0.032 0.000 0.312 31 V C -0.620 175.402 176.094 -0.120 0.000 1.135 31 V CA -1.132 61.049 62.300 -0.199 0.000 1.022 31 V CB 1.450 33.055 31.823 -0.363 0.000 1.056 31 V HN 0.398 nan 8.190 nan 0.000 0.436 32 D N 1.144 121.472 120.400 -0.121 0.000 2.351 32 D HA 0.358 4.979 4.640 -0.032 0.000 0.251 32 D C -0.260 175.937 176.300 -0.172 0.000 1.137 32 D CA 0.054 53.990 54.000 -0.106 0.000 0.879 32 D CB 0.764 41.510 40.800 -0.090 0.000 1.181 32 D HN 0.624 nan 8.370 nan 0.000 0.448 33 I N 3.462 123.909 120.570 -0.205 0.000 2.269 33 I HA 0.095 4.246 4.170 -0.032 0.000 0.293 33 I C 0.005 175.911 176.117 -0.351 0.000 1.106 33 I CA -0.334 60.740 61.300 -0.377 0.000 1.248 33 I CB 0.646 38.266 38.000 -0.633 0.000 1.444 33 I HN 0.406 nan 8.210 nan 0.000 0.497 34 D N 4.074 124.328 120.400 -0.242 0.000 2.359 34 D HA 0.006 4.627 4.640 -0.032 0.000 0.250 34 D C 1.614 177.820 176.300 -0.156 0.000 1.264 34 D CA 0.020 53.932 54.000 -0.148 0.000 0.911 34 D CB 0.917 41.676 40.800 -0.068 0.000 1.056 34 D HN 0.622 nan 8.370 nan 0.000 0.499 35 T N 1.009 115.454 114.554 -0.181 0.000 2.962 35 T HA -0.177 4.154 4.350 -0.032 0.000 0.270 35 T C 1.396 176.028 174.700 -0.114 0.000 1.088 35 T CA 0.933 62.956 62.100 -0.128 0.000 1.127 35 T CB -0.126 68.710 68.868 -0.053 0.000 0.883 35 T HN 0.477 nan 8.240 nan 0.000 0.493 36 H N 0.454 119.552 119.070 0.047 0.000 2.525 36 H HA 0.185 4.723 4.556 -0.031 0.000 0.275 36 H C 1.833 177.178 175.328 0.030 0.000 0.984 36 H CA 1.319 57.395 56.048 0.047 0.000 1.264 36 H CB 0.089 29.869 29.762 0.030 0.000 1.432 36 H HN 0.438 nan 8.280 nan 0.000 0.549 37 T N 0.237 114.848 114.554 0.095 0.000 3.065 37 T HA 0.245 4.576 4.350 -0.032 0.000 0.252 37 T C 1.044 175.767 174.700 0.039 0.000 1.099 37 T CA 0.147 62.279 62.100 0.053 0.000 1.063 37 T CB 0.110 68.991 68.868 0.022 0.000 0.948 37 T HN 0.271 nan 8.240 nan 0.000 0.506 38 A N 1.849 124.694 122.820 0.042 0.000 2.363 38 A HA 0.535 4.836 4.320 -0.032 0.000 0.270 38 A C 0.272 177.897 177.584 0.067 0.000 1.121 38 A CA -0.344 51.734 52.037 0.068 0.000 0.800 38 A CB 0.418 19.494 19.000 0.127 0.000 1.052 38 A HN -0.040 nan 8.150 nan 0.000 0.493 39 K N 1.925 122.355 120.400 0.049 0.000 2.213 39 K HA 0.188 4.489 4.320 -0.032 0.000 0.270 39 K C -1.058 175.533 176.600 -0.014 0.000 1.002 39 K CA -0.408 55.892 56.287 0.022 0.000 0.868 39 K CB 0.937 33.442 32.500 0.008 0.000 1.093 39 K HN 0.726 nan 8.250 nan 0.000 0.454 40 Y N 3.031 123.253 120.300 -0.130 0.000 2.569 40 Y HA -0.017 4.514 4.550 -0.032 0.000 0.332 40 Y C -0.071 175.757 175.900 -0.120 0.000 1.120 40 Y CA 0.067 58.049 58.100 -0.197 0.000 1.416 40 Y CB 0.541 38.889 38.460 -0.187 0.000 1.210 40 Y HN 0.439 nan 8.280 nan 0.000 0.528 41 D N 8.669 128.658 120.400 -0.685 0.000 2.392 41 D HA 0.278 4.899 4.640 -0.032 0.000 0.228 41 D C -2.177 173.651 176.300 -0.787 0.000 1.074 41 D CA -2.598 51.047 54.000 -0.592 0.000 0.838 41 D CB 1.960 42.610 40.800 -0.250 0.000 1.067 41 D HN 0.378 nan 8.370 nan 0.000 0.511 42 P HA -0.003 nan 4.420 nan 0.000 0.231 42 P C 0.894 178.085 177.300 -0.182 0.000 1.168 42 P CA 0.393 63.233 63.100 -0.432 0.000 0.779 42 P CB 0.182 31.720 31.700 -0.270 0.000 0.844 43 S N -1.479 114.126 115.700 -0.158 0.000 2.701 43 S HA 0.091 4.542 4.470 -0.032 0.000 0.220 43 S C 0.483 175.056 174.600 -0.046 0.000 0.954 43 S CA -0.063 58.091 58.200 -0.077 0.000 0.936 43 S CB -0.852 62.312 63.200 -0.061 0.000 0.777 43 S HN -0.067 nan 8.310 nan 0.000 0.518 44 L N 2.525 123.717 121.223 -0.052 0.000 2.276 44 L HA 0.545 4.866 4.340 -0.032 0.000 0.286 44 L C -0.341 176.549 176.870 0.032 0.000 1.024 44 L CA -0.424 54.420 54.840 0.006 0.000 0.826 44 L CB 1.316 43.380 42.059 0.008 0.000 1.211 44 L HN -0.002 nan 8.230 nan 0.000 0.422 45 K N 4.802 125.224 120.400 0.037 0.000 2.230 45 K HA 0.336 4.637 4.320 -0.032 0.000 0.253 45 K C -2.263 174.372 176.600 0.060 0.000 1.008 45 K CA -1.071 55.236 56.287 0.033 0.000 0.910 45 K CB -0.432 32.076 32.500 0.013 0.000 0.994 45 K HN 0.322 nan 8.250 nan 0.000 0.495 46 P HA 0.052 nan 4.420 nan 0.000 0.272 46 P C -0.325 176.998 177.300 0.038 0.000 1.223 46 P CA -0.363 62.774 63.100 0.061 0.000 0.784 46 P CB 0.490 32.207 31.700 0.029 0.000 0.923 47 L N 1.157 122.413 121.223 0.054 0.000 2.461 47 L HA 0.178 4.499 4.340 -0.032 0.000 0.272 47 L C 0.675 177.489 176.870 -0.093 0.000 1.197 47 L CA 0.472 55.274 54.840 -0.064 0.000 0.836 47 L CB 0.642 42.632 42.059 -0.115 0.000 1.105 47 L HN 0.427 nan 8.230 nan 0.000 0.477 48 S N 2.950 118.565 115.700 -0.143 0.000 2.733 48 S HA 0.472 4.923 4.470 -0.032 0.000 0.307 48 S C -0.894 173.572 174.600 -0.224 0.000 1.127 48 S CA -0.671 57.441 58.200 -0.148 0.000 1.097 48 S CB 1.007 64.141 63.200 -0.110 0.000 1.003 48 S HN 0.276 nan 8.310 nan 0.000 0.477 49 V N 4.866 124.616 119.914 -0.273 0.000 2.328 49 V HA 0.492 4.593 4.120 -0.032 0.000 0.278 49 V C 0.017 175.863 176.094 -0.414 0.000 1.021 49 V CA -0.575 61.452 62.300 -0.454 0.000 0.838 49 V CB 1.266 32.751 31.823 -0.564 0.000 0.999 49 V HN 0.868 nan 8.190 nan 0.000 0.447 50 S N 4.378 119.868 115.700 -0.350 0.000 2.150 50 S HA 0.421 4.872 4.470 -0.032 0.000 0.171 50 S C 0.195 174.814 174.600 0.033 0.000 1.620 50 S CA -0.437 57.677 58.200 -0.143 0.000 1.190 50 S CB -0.006 63.151 63.200 -0.071 0.000 1.102 50 S HN 0.746 nan 8.310 nan 0.000 0.464 51 Y N 1.276 121.549 120.300 -0.045 0.000 2.493 51 Y HA 0.001 4.533 4.550 -0.029 0.000 0.275 51 Y C 2.114 177.999 175.900 -0.025 0.000 1.183 51 Y CA -0.560 57.513 58.100 -0.046 0.000 1.258 51 Y CB 0.193 38.617 38.460 -0.060 0.000 1.108 51 Y HN 0.582 nan 8.280 nan 0.000 0.521 52 D N 0.565 121.033 120.400 0.113 0.000 2.182 52 D HA -0.257 4.364 4.640 -0.032 0.000 0.201 52 D C 1.461 177.798 176.300 0.062 0.000 0.986 52 D CA 1.220 55.259 54.000 0.065 0.000 0.847 52 D CB 0.018 40.837 40.800 0.031 0.000 0.942 52 D HN 0.348 nan 8.370 nan 0.000 0.467 53 Q N 0.077 119.920 119.800 0.072 0.000 2.282 53 Q HA 0.349 4.670 4.340 -0.032 0.000 0.206 53 Q C 0.063 176.119 176.000 0.093 0.000 0.878 53 Q CA -0.058 55.785 55.803 0.067 0.000 0.944 53 Q CB 0.688 29.458 28.738 0.053 0.000 1.100 53 Q HN 0.349 nan 8.270 nan 0.000 0.509 54 A N 0.552 123.438 122.820 0.109 0.000 2.580 54 A HA 0.126 4.427 4.320 -0.032 0.000 0.244 54 A C -0.206 177.547 177.584 0.283 0.000 1.045 54 A CA 0.636 52.770 52.037 0.161 0.000 0.761 54 A CB 0.033 19.059 19.000 0.042 0.000 0.962 54 A HN 0.256 nan 8.150 nan 0.000 0.512 55 T N 2.810 117.587 114.554 0.371 0.000 3.053 55 T HA 0.439 4.770 4.350 -0.032 0.000 0.363 55 T C 0.265 175.027 174.700 0.103 0.000 1.239 55 T CA -0.028 62.201 62.100 0.214 0.000 1.071 55 T CB 0.309 69.254 68.868 0.129 0.000 1.089 55 T HN 0.919 nan 8.240 nan 0.000 0.527 56 S N 2.951 118.539 115.700 -0.186 0.000 2.576 56 S HA 0.447 4.898 4.470 -0.032 0.000 0.276 56 S C 0.885 175.325 174.600 -0.266 0.000 1.339 56 S CA -0.812 56.999 58.200 -0.647 0.000 1.039 56 S CB 0.790 63.605 63.200 -0.641 0.000 0.902 56 S HN 0.579 nan 8.310 nan 0.000 0.516 57 L N 0.824 121.905 121.223 -0.237 0.000 2.526 57 L HA 0.408 4.729 4.340 -0.032 0.000 0.210 57 L C 0.762 177.603 176.870 -0.047 0.000 1.048 57 L CA -0.157 54.625 54.840 -0.096 0.000 0.852 57 L CB -0.128 41.896 42.059 -0.057 0.000 1.128 57 L HN 0.883 nan 8.230 nan 0.000 0.482 58 R N -0.446 120.019 120.500 -0.058 0.000 2.765 58 R HA 0.518 4.839 4.340 -0.032 0.000 0.277 58 R C -1.648 174.594 176.300 -0.096 0.000 1.028 58 R CA -0.604 55.488 56.100 -0.014 0.000 0.860 58 R CB 1.178 31.459 30.300 -0.030 0.000 1.270 58 R HN -0.019 nan 8.270 nan 0.000 0.484 59 I N 2.081 122.562 120.570 -0.149 0.000 2.436 59 I HA 0.586 4.737 4.170 -0.032 0.000 0.289 59 I C -1.634 174.382 176.117 -0.168 0.000 1.010 59 I CA -1.469 59.676 61.300 -0.258 0.000 1.098 59 I CB 1.713 39.346 38.000 -0.611 0.000 1.266 59 I HN 0.702 nan 8.210 nan 0.000 0.434 60 L N 8.279 129.437 121.223 -0.108 0.000 2.386 60 L HA 0.538 4.859 4.340 -0.032 0.000 0.271 60 L C -1.028 175.816 176.870 -0.043 0.000 0.993 60 L CA -0.276 54.514 54.840 -0.082 0.000 0.819 60 L CB 1.680 43.692 42.059 -0.079 0.000 1.294 60 L HN 0.592 nan 8.230 nan 0.000 0.414 61 N N 2.617 121.284 118.700 -0.056 0.000 2.406 61 N HA 0.117 4.838 4.740 -0.032 0.000 0.251 61 N C -0.092 175.369 175.510 -0.081 0.000 1.069 61 N CA -0.074 52.956 53.050 -0.034 0.000 0.947 61 N CB 0.662 39.124 38.487 -0.041 0.000 1.111 61 N HN 0.811 nan 8.380 nan 0.000 0.497 62 N N 2.796 121.402 118.700 -0.157 0.000 2.270 62 N HA 0.161 4.882 4.740 -0.032 0.000 0.198 62 N C 1.040 176.375 175.510 -0.292 0.000 1.117 62 N CA 0.270 53.162 53.050 -0.263 0.000 0.845 62 N CB 0.240 38.484 38.487 -0.405 0.000 0.980 62 N HN 0.610 nan 8.380 nan 0.000 0.486 63 G N 0.366 109.080 108.800 -0.143 0.000 2.176 63 G HA2 -0.341 3.600 3.960 -0.032 0.000 0.253 63 G HA3 -0.341 3.600 3.960 -0.032 0.000 0.253 63 G C 0.686 175.676 174.900 0.150 0.000 0.979 63 G CA 0.698 45.799 45.100 0.002 0.000 0.641 63 G HN 0.728 nan 8.290 nan 0.000 0.530 64 H N -1.835 117.334 119.070 0.165 0.000 3.436 64 H HA 0.708 5.264 4.556 -0.001 0.000 0.244 64 H C 0.935 176.430 175.328 0.278 0.000 1.009 64 H CA 1.026 57.270 56.048 0.327 0.000 1.129 64 H CB 0.178 30.107 29.762 0.279 0.000 1.473 64 H HN 1.312 nan 8.280 nan 0.000 0.510 65 A N 1.157 123.985 122.820 0.013 0.000 2.524 65 A HA 0.541 4.842 4.320 -0.032 0.000 0.303 65 A C -1.856 175.782 177.584 0.090 0.000 1.195 65 A CA -0.718 51.363 52.037 0.073 0.000 0.651 65 A CB 0.834 19.820 19.000 -0.024 0.000 1.323 65 A HN 0.243 nan 8.150 nan 0.000 0.479 66 F N -0.357 119.632 119.950 0.065 0.000 2.495 66 F HA 0.772 5.267 4.527 -0.053 0.000 0.327 66 F C -0.591 175.186 175.800 -0.038 0.000 1.103 66 F CA -0.909 57.052 58.000 -0.065 0.000 0.949 66 F CB 1.297 40.204 39.000 -0.154 0.000 1.142 66 F HN 0.426 nan 8.300 nan 0.000 0.457 67 N N 2.135 120.819 118.700 -0.026 0.000 2.424 67 N HA 0.505 5.226 4.740 -0.032 0.000 0.271 67 N C -1.381 174.013 175.510 -0.192 0.000 0.985 67 N CA -0.811 52.172 53.050 -0.111 0.000 0.921 67 N CB 2.195 40.631 38.487 -0.084 0.000 1.149 67 N HN 0.492 nan 8.380 nan 0.000 0.492 68 V N 2.261 121.916 119.914 -0.432 0.000 2.461 68 V HA 0.156 4.257 4.120 -0.032 0.000 0.275 68 V C 0.234 176.130 176.094 -0.330 0.000 1.047 68 V CA -0.207 61.765 62.300 -0.547 0.000 0.955 68 V CB 0.683 31.869 31.823 -1.061 0.000 0.988 68 V HN 0.657 nan 8.190 nan 0.000 0.471 69 E N 3.745 123.802 120.200 -0.238 0.000 2.212 69 E HA 0.661 4.992 4.350 -0.032 0.000 0.270 69 E C -1.391 175.091 176.600 -0.196 0.000 0.956 69 E CA -0.450 55.898 56.400 -0.087 0.000 0.825 69 E CB 1.948 31.607 29.700 -0.068 0.000 1.167 69 E HN 0.497 nan 8.360 nan 0.000 0.400 70 F N 0.462 120.414 119.950 0.004 0.000 2.561 70 F HA 0.189 4.698 4.527 -0.031 0.000 0.321 70 F C 0.184 176.015 175.800 0.052 0.000 1.065 70 F CA -0.981 57.040 58.000 0.034 0.000 0.934 70 F CB 1.505 40.520 39.000 0.026 0.000 1.215 70 F HN 0.286 nan 8.300 nan 0.000 0.471 71 D N 2.030 122.567 120.400 0.228 0.000 2.346 71 D HA 0.065 4.686 4.640 -0.032 0.000 0.260 71 D C -0.035 176.388 176.300 0.205 0.000 1.252 71 D CA 0.296 54.399 54.000 0.172 0.000 0.895 71 D CB 0.573 41.447 40.800 0.122 0.000 1.097 71 D HN 0.593 nan 8.370 nan 0.000 0.489 72 D N 0.643 121.177 120.400 0.223 0.000 2.501 72 D HA -0.068 4.553 4.640 -0.032 0.000 0.224 72 D C 0.687 177.155 176.300 0.281 0.000 1.202 72 D CA -0.226 53.929 54.000 0.260 0.000 0.829 72 D CB -0.324 40.721 40.800 0.410 0.000 1.023 72 D HN 0.148 nan 8.370 nan 0.000 0.499 73 S N -1.105 114.717 115.700 0.203 0.000 2.634 73 S HA 0.164 4.615 4.470 -0.032 0.000 0.221 73 S C 0.533 175.205 174.600 0.121 0.000 0.952 73 S CA -0.341 57.964 58.200 0.175 0.000 0.930 73 S CB -0.022 63.257 63.200 0.131 0.000 0.780 73 S HN 0.226 nan 8.310 nan 0.000 0.498 74 Q N 0.193 120.053 119.800 0.099 0.000 2.456 74 Q HA 0.329 4.650 4.340 -0.032 0.000 0.284 74 Q C -1.871 174.146 176.000 0.030 0.000 1.061 74 Q CA -0.853 54.986 55.803 0.060 0.000 0.799 74 Q CB 1.407 30.177 28.738 0.053 0.000 1.445 74 Q HN 0.117 nan 8.270 nan 0.000 0.411 75 D N 1.689 122.091 120.400 0.004 0.000 2.359 75 D HA 0.139 4.760 4.640 -0.032 0.000 0.250 75 D C -0.008 176.291 176.300 -0.001 0.000 1.264 75 D CA 0.581 54.567 54.000 -0.025 0.000 0.911 75 D CB 0.745 41.522 40.800 -0.038 0.000 1.056 75 D HN 0.375 nan 8.370 nan 0.000 0.499 76 K N 0.835 121.239 120.400 0.008 0.000 2.638 76 K HA 0.296 4.597 4.320 -0.032 0.000 0.207 76 K C 0.150 176.784 176.600 0.057 0.000 1.429 76 K CA -0.253 56.056 56.287 0.035 0.000 0.957 76 K CB 0.555 33.088 32.500 0.055 0.000 1.733 76 K HN 0.200 nan 8.250 nan 0.000 0.474 77 A N 2.519 125.372 122.820 0.055 0.000 2.253 77 A HA 0.515 4.816 4.320 -0.032 0.000 0.316 77 A C -0.376 177.308 177.584 0.167 0.000 1.327 77 A CA -0.477 51.649 52.037 0.149 0.000 0.917 77 A CB 0.039 18.988 19.000 -0.086 0.000 1.162 77 A HN 0.113 nan 8.150 nan 0.000 0.535 78 V N 1.103 121.122 119.914 0.175 0.000 2.876 78 V HA 0.728 4.829 4.120 -0.032 0.000 0.312 78 V C -0.571 175.514 176.094 -0.014 0.000 1.085 78 V CA -0.940 61.406 62.300 0.077 0.000 0.945 78 V CB 1.759 33.576 31.823 -0.011 0.000 1.017 78 V HN 0.715 nan 8.190 nan 0.000 0.428 79 L N 4.187 125.358 121.223 -0.088 0.000 2.333 79 L HA 0.765 5.086 4.340 -0.032 0.000 0.280 79 L C -0.278 176.490 176.870 -0.170 0.000 1.004 79 L CA -0.354 54.310 54.840 -0.293 0.000 0.820 79 L CB 1.661 43.295 42.059 -0.708 0.000 1.247 79 L HN 1.124 nan 8.230 nan 0.000 0.416 80 K N 2.860 123.159 120.400 -0.169 0.000 2.507 80 K HA 0.853 5.154 4.320 -0.032 0.000 0.284 80 K C -0.255 176.271 176.600 -0.122 0.000 1.038 80 K CA -0.186 56.042 56.287 -0.098 0.000 0.903 80 K CB 1.760 34.233 32.500 -0.045 0.000 1.531 80 K HN 0.655 nan 8.250 nan 0.000 0.430 81 G N -0.638 108.116 108.800 -0.077 0.000 2.615 81 G HA2 0.194 4.135 3.960 -0.032 0.000 0.218 81 G HA3 0.194 4.135 3.960 -0.032 0.000 0.218 81 G C 0.617 175.472 174.900 -0.075 0.000 1.339 81 G CA 0.365 45.426 45.100 -0.064 0.000 0.884 81 G HN 1.736 nan 8.290 nan 0.000 0.559 82 G N -0.320 108.468 108.800 -0.021 0.000 2.698 82 G HA2 -0.133 3.808 3.960 -0.032 0.000 0.337 82 G HA3 -0.133 3.808 3.960 -0.032 0.000 0.337 82 G C -0.358 174.558 174.900 0.026 0.000 1.286 82 G CA 2.098 47.225 45.100 0.045 0.000 1.000 82 G HN 1.461 nan 8.290 nan 0.000 0.547 83 P HA 0.292 nan 4.420 nan 0.000 0.245 83 P C 0.647 177.929 177.300 -0.030 0.000 1.206 83 P CA 0.396 63.496 63.100 0.000 0.000 0.781 83 P CB 0.106 31.805 31.700 -0.002 0.000 0.994 84 L N 0.197 121.380 121.223 -0.066 0.000 2.357 84 L HA 0.354 4.675 4.340 -0.032 0.000 0.273 84 L C 0.273 177.176 176.870 0.055 0.000 1.080 84 L CA -0.517 54.310 54.840 -0.022 0.000 0.803 84 L CB 0.706 42.696 42.059 -0.114 0.000 1.174 84 L HN -0.238 nan 8.230 nan 0.000 0.443 85 D N 2.166 122.639 120.400 0.122 0.000 2.303 85 D HA 0.498 5.119 4.640 -0.032 0.000 0.236 85 D C 0.504 176.835 176.300 0.050 0.000 1.068 85 D CA 0.492 54.530 54.000 0.064 0.000 0.830 85 D CB 1.940 42.763 40.800 0.037 0.000 1.109 85 D HN 0.760 nan 8.370 nan 0.000 0.496 86 G N 2.543 111.343 108.800 0.001 0.000 2.593 86 G HA2 -0.209 3.732 3.960 -0.032 0.000 0.237 86 G HA3 -0.209 3.732 3.960 -0.032 0.000 0.237 86 G C -0.258 174.629 174.900 -0.022 0.000 1.312 86 G CA -0.449 44.619 45.100 -0.053 0.000 0.896 86 G HN 0.504 nan 8.290 nan 0.000 0.574 87 T N 0.387 114.872 114.554 -0.115 0.000 2.855 87 T HA 0.655 4.986 4.350 -0.032 0.000 0.281 87 T C -1.044 173.541 174.700 -0.193 0.000 1.007 87 T CA 0.012 62.062 62.100 -0.084 0.000 1.009 87 T CB 1.317 70.119 68.868 -0.110 0.000 0.983 87 T HN 0.500 nan 8.240 nan 0.000 0.455 88 Y N 1.022 121.219 120.300 -0.173 0.000 2.391 88 Y HA 0.491 5.021 4.550 -0.033 0.000 0.341 88 Y C 0.586 176.360 175.900 -0.211 0.000 0.965 88 Y CA -1.142 56.846 58.100 -0.186 0.000 1.067 88 Y CB 1.673 40.065 38.460 -0.114 0.000 1.199 88 Y HN 0.292 nan 8.280 nan 0.000 0.450 89 R N 2.595 122.878 120.500 -0.362 0.000 2.265 89 R HA 0.312 4.633 4.340 -0.032 0.000 0.319 89 R C -0.990 175.149 176.300 -0.268 0.000 1.006 89 R CA -1.115 54.734 56.100 -0.418 0.000 0.880 89 R CB 1.107 30.885 30.300 -0.870 0.000 1.077 89 R HN 0.541 nan 8.270 nan 0.000 0.454 90 L N 4.903 126.049 121.223 -0.128 0.000 2.628 90 L HA -0.056 4.265 4.340 -0.032 0.000 0.274 90 L C 0.645 177.422 176.870 -0.155 0.000 1.209 90 L CA 0.997 55.605 54.840 -0.386 0.000 0.930 90 L CB 0.151 41.837 42.059 -0.622 0.000 1.183 90 L HN 0.795 nan 8.230 nan 0.000 0.492 91 I N 2.876 123.436 120.570 -0.016 0.000 3.445 91 I HA 0.155 4.306 4.170 -0.032 0.000 0.288 91 I C -0.109 176.123 176.117 0.191 0.000 1.198 91 I CA 0.185 61.605 61.300 0.201 0.000 1.417 91 I CB 0.255 38.466 38.000 0.351 0.000 1.205 91 I HN 0.895 nan 8.210 nan 0.000 0.448 92 Q N 0.257 120.134 119.800 0.127 0.000 2.647 92 Q HA 0.367 4.688 4.340 -0.032 0.000 0.283 92 Q C -1.216 174.905 176.000 0.201 0.000 0.943 92 Q CA -0.829 55.095 55.803 0.203 0.000 0.813 92 Q CB 1.148 29.936 28.738 0.084 0.000 1.477 92 Q HN 0.171 nan 8.270 nan 0.000 0.393 93 F N -0.833 119.203 119.950 0.143 0.000 2.593 93 F HA 0.952 5.465 4.527 -0.024 0.000 0.320 93 F C -0.708 175.034 175.800 -0.096 0.000 1.060 93 F CA -0.498 57.475 58.000 -0.044 0.000 0.940 93 F CB 2.016 40.971 39.000 -0.074 0.000 1.268 93 F HN 0.912 nan 8.300 nan 0.000 0.475 94 H N -0.732 118.332 119.070 -0.010 0.000 2.887 94 H HA 0.567 5.108 4.556 -0.025 0.000 0.290 94 H C -2.370 172.675 175.328 -0.471 0.000 1.429 94 H CA -1.109 54.769 56.048 -0.283 0.000 1.137 94 H CB 1.353 31.000 29.762 -0.190 0.000 1.824 94 H HN 0.677 nan 8.280 nan 0.000 0.520 95 F N -0.220 119.703 119.950 -0.046 0.000 2.620 95 F HA 0.526 5.029 4.527 -0.039 0.000 0.320 95 F C -0.044 175.793 175.800 0.061 0.000 1.069 95 F CA -0.707 57.368 58.000 0.126 0.000 0.953 95 F CB 1.897 41.165 39.000 0.448 0.000 1.322 95 F HN 0.430 nan 8.300 nan 0.000 0.479 96 H N 0.080 119.514 119.070 0.606 0.000 2.667 96 H HA 0.356 4.896 4.556 -0.028 0.000 0.353 96 H C -1.539 174.111 175.328 0.537 0.000 1.072 96 H CA -0.940 55.329 56.048 0.368 0.000 1.214 96 H CB 2.027 31.962 29.762 0.289 0.000 1.600 96 H HN 0.828 nan 8.280 nan 0.000 0.527 97 W N 1.745 123.313 121.300 0.447 0.000 3.047 97 W HA 0.714 5.344 4.660 -0.051 0.000 0.341 97 W C -0.614 176.122 176.519 0.362 0.000 1.225 97 W CA -1.336 56.221 57.345 0.354 0.000 1.150 97 W CB 0.533 30.223 29.460 0.384 0.000 1.470 97 W HN 0.671 nan 8.180 nan 0.000 0.578 98 G N -0.232 108.854 108.800 0.476 0.000 2.705 98 G HA2 0.434 4.375 3.960 -0.032 0.000 0.299 98 G HA3 0.434 4.375 3.960 -0.032 0.000 0.299 98 G C 0.071 175.211 174.900 0.399 0.000 1.315 98 G CA -0.454 44.883 45.100 0.395 0.000 1.045 98 G HN 0.742 nan 8.290 nan 0.000 0.517 99 S N -1.378 114.510 115.700 0.313 0.000 2.501 99 S HA 0.282 4.733 4.470 -0.032 0.000 0.220 99 S C 0.246 174.957 174.600 0.185 0.000 0.997 99 S CA 0.238 58.586 58.200 0.246 0.000 0.919 99 S CB 0.022 63.346 63.200 0.207 0.000 0.778 99 S HN 0.162 nan 8.310 nan 0.000 0.523 100 L N 1.563 122.887 121.223 0.168 0.000 2.424 100 L HA 0.481 4.802 4.340 -0.032 0.000 0.258 100 L C -0.024 176.900 176.870 0.090 0.000 0.995 100 L CA -0.517 54.389 54.840 0.110 0.000 0.821 100 L CB 1.669 43.785 42.059 0.095 0.000 1.383 100 L HN -0.163 nan 8.230 nan 0.000 0.410 101 D N 1.545 121.979 120.400 0.056 0.000 2.265 101 D HA -0.096 4.525 4.640 -0.032 0.000 0.208 101 D C 1.621 177.928 176.300 0.013 0.000 0.977 101 D CA 1.430 55.452 54.000 0.036 0.000 0.871 101 D CB 0.242 41.052 40.800 0.017 0.000 0.925 101 D HN 0.820 nan 8.370 nan 0.000 0.485 102 G N -0.182 108.621 108.800 0.005 0.000 2.848 102 G HA2 -0.024 3.917 3.960 -0.032 0.000 0.208 102 G HA3 -0.024 3.917 3.960 -0.032 0.000 0.208 102 G C 0.461 175.317 174.900 -0.073 0.000 1.152 102 G CA 0.102 45.182 45.100 -0.033 0.000 0.789 102 G HN 0.391 nan 8.290 nan 0.000 0.531 103 Q N -3.850 115.905 119.800 -0.075 0.000 2.685 103 Q HA 0.578 4.899 4.340 -0.032 0.000 0.301 103 Q C 0.151 175.987 176.000 -0.274 0.000 0.924 103 Q CA -0.493 55.163 55.803 -0.245 0.000 0.755 103 Q CB 1.215 29.842 28.738 -0.185 0.000 1.470 103 Q HN 0.464 nan 8.270 nan 0.000 0.434 104 G N 0.487 108.845 108.800 -0.736 0.000 3.134 104 G HA2 -0.199 3.742 3.960 -0.032 0.000 0.195 104 G HA3 -0.199 3.742 3.960 -0.032 0.000 0.195 104 G C 0.122 174.880 174.900 -0.237 0.000 1.054 104 G CA 0.038 44.879 45.100 -0.433 0.000 0.828 104 G HN 1.243 nan 8.290 nan 0.000 0.462 105 S N 0.635 116.261 115.700 -0.124 0.000 2.579 105 S HA 0.542 4.993 4.470 -0.032 0.000 0.275 105 S C 0.901 175.527 174.600 0.043 0.000 1.345 105 S CA 0.809 59.097 58.200 0.147 0.000 1.031 105 S CB 1.855 65.284 63.200 0.382 0.000 0.892 105 S HN 0.424 nan 8.310 nan 0.000 0.529 106 E N 0.954 121.265 120.200 0.185 0.000 2.079 106 E HA 0.025 4.356 4.350 -0.032 0.000 0.191 106 E C -0.099 176.494 176.600 -0.011 0.000 0.961 106 E CA 0.434 56.888 56.400 0.089 0.000 0.823 106 E CB -0.203 29.497 29.700 0.000 0.000 0.789 106 E HN 0.798 nan 8.360 nan 0.000 0.459 107 H N 0.955 120.132 119.070 0.177 0.000 2.732 107 H HA 0.098 4.635 4.556 -0.032 0.000 0.351 107 H C 0.031 175.541 175.328 0.303 0.000 1.090 107 H CA 0.486 56.653 56.048 0.199 0.000 1.431 107 H CB 0.810 30.689 29.762 0.195 0.000 1.447 107 H HN 0.032 nan 8.280 nan 0.000 0.582 108 T N -0.380 114.310 114.554 0.226 0.000 2.908 108 T HA 0.603 4.934 4.350 -0.032 0.000 0.290 108 T C -0.726 173.969 174.700 -0.008 0.000 1.034 108 T CA -1.017 61.124 62.100 0.070 0.000 1.010 108 T CB 1.383 70.233 68.868 -0.030 0.000 1.068 108 T HN 0.270 nan 8.240 nan 0.000 0.481 109 V N 2.572 122.424 119.914 -0.104 0.000 2.376 109 V HA 0.320 4.421 4.120 -0.032 0.000 0.287 109 V C -0.499 175.513 176.094 -0.137 0.000 1.015 109 V CA -0.666 61.542 62.300 -0.154 0.000 0.834 109 V CB 0.897 32.660 31.823 -0.100 0.000 1.001 109 V HN 1.123 nan 8.190 nan 0.000 0.428 110 D N 5.517 125.834 120.400 -0.137 0.000 2.704 110 D HA -0.187 4.434 4.640 -0.032 0.000 0.232 110 D C 1.040 177.294 176.300 -0.077 0.000 1.183 110 D CA 0.851 54.803 54.000 -0.080 0.000 0.647 110 D CB -0.371 40.409 40.800 -0.032 0.000 1.013 110 D HN 0.798 nan 8.370 nan 0.000 0.415 111 K N -2.609 117.739 120.400 -0.086 0.000 3.547 111 K HA -0.258 4.043 4.320 -0.032 0.000 0.309 111 K C 0.560 177.093 176.600 -0.112 0.000 1.324 111 K CA 1.226 57.465 56.287 -0.080 0.000 0.988 111 K CB -1.374 31.092 32.500 -0.058 0.000 1.261 111 K HN 0.593 nan 8.250 nan 0.000 0.444 112 K N 2.616 122.922 120.400 -0.155 0.000 2.378 112 K HA 0.090 4.391 4.320 -0.032 0.000 0.288 112 K C -0.498 175.932 176.600 -0.284 0.000 1.057 112 K CA 0.127 56.264 56.287 -0.248 0.000 0.971 112 K CB 0.371 32.665 32.500 -0.343 0.000 0.975 112 K HN -0.008 nan 8.250 nan 0.000 0.475 113 K N 4.295 124.538 120.400 -0.261 0.000 2.285 113 K HA 0.101 4.402 4.320 -0.032 0.000 0.286 113 K C -0.716 175.724 176.600 -0.266 0.000 1.072 113 K CA -0.371 55.774 56.287 -0.237 0.000 0.913 113 K CB 0.467 32.805 32.500 -0.270 0.000 1.067 113 K HN 0.381 nan 8.250 nan 0.000 0.479 114 Y N 0.569 120.755 120.300 -0.190 0.000 2.299 114 Y HA 0.012 4.542 4.550 -0.032 0.000 0.335 114 Y C 1.659 177.536 175.900 -0.038 0.000 1.287 114 Y CA 0.143 58.182 58.100 -0.101 0.000 1.424 114 Y CB 0.733 39.166 38.460 -0.045 0.000 1.326 114 Y HN 0.707 nan 8.280 nan 0.000 0.567 115 A N 1.450 124.382 122.820 0.186 0.000 1.978 115 A HA 0.220 4.521 4.320 -0.032 0.000 0.220 115 A C 0.913 178.613 177.584 0.193 0.000 1.170 115 A CA 1.875 53.990 52.037 0.130 0.000 0.636 115 A CB -0.611 18.448 19.000 0.098 0.000 0.810 115 A HN 0.822 nan 8.150 nan 0.000 0.448 116 A N -2.110 120.873 122.820 0.272 0.000 2.540 116 A HA 0.656 4.957 4.320 -0.032 0.000 0.291 116 A C -0.982 176.844 177.584 0.404 0.000 1.083 116 A CA -0.119 52.137 52.037 0.365 0.000 0.650 116 A CB 0.695 19.928 19.000 0.390 0.000 1.292 116 A HN 0.256 nan 8.150 nan 0.000 0.435 117 E N 0.035 120.498 120.200 0.439 0.000 2.304 117 E HA 0.500 4.831 4.350 -0.032 0.000 0.277 117 E C -2.045 174.680 176.600 0.208 0.000 0.898 117 E CA -0.656 55.930 56.400 0.310 0.000 0.764 117 E CB 1.782 31.650 29.700 0.280 0.000 1.216 117 E HN 0.815 nan 8.360 nan 0.000 0.419 118 L N 4.436 125.713 121.223 0.091 0.000 2.307 118 L HA 0.439 4.760 4.340 -0.032 0.000 0.282 118 L C -1.487 175.301 176.870 -0.136 0.000 1.051 118 L CA -0.064 54.641 54.840 -0.225 0.000 0.804 118 L CB 1.000 42.934 42.059 -0.209 0.000 1.197 118 L HN 0.612 nan 8.230 nan 0.000 0.431 119 H N 5.344 124.242 119.070 -0.287 0.000 2.646 119 H HA 0.488 5.025 4.556 -0.033 0.000 0.328 119 H C -1.102 174.084 175.328 -0.237 0.000 0.998 119 H CA -0.865 55.076 56.048 -0.178 0.000 1.225 119 H CB 1.367 31.054 29.762 -0.126 0.000 1.457 119 H HN 0.485 nan 8.280 nan 0.000 0.505 120 L N 4.394 125.639 121.223 0.037 0.000 2.257 120 L HA 0.289 4.610 4.340 -0.032 0.000 0.290 120 L C -0.434 176.419 176.870 -0.028 0.000 1.044 120 L CA -0.603 54.240 54.840 0.005 0.000 0.810 120 L CB 1.211 43.314 42.059 0.075 0.000 1.193 120 L HN 0.369 nan 8.230 nan 0.000 0.425 121 V N 2.903 122.741 119.914 -0.126 0.000 2.398 121 V HA 0.437 4.538 4.120 -0.032 0.000 0.286 121 V C -0.591 175.426 176.094 -0.128 0.000 1.026 121 V CA -0.662 61.632 62.300 -0.009 0.000 0.868 121 V CB 1.112 33.017 31.823 0.137 0.000 0.982 121 V HN 0.660 nan 8.190 nan 0.000 0.443 122 H N 3.470 122.621 119.070 0.135 0.000 2.768 122 H HA 0.650 5.189 4.556 -0.029 0.000 0.371 122 H C -0.835 174.717 175.328 0.374 0.000 1.151 122 H CA -0.612 55.529 56.048 0.154 0.000 1.165 122 H CB 1.709 31.500 29.762 0.049 0.000 1.722 122 H HN 0.780 nan 8.280 nan 0.000 0.543 123 W N 1.195 122.738 121.300 0.405 0.000 2.761 123 W HA 0.429 5.069 4.660 -0.033 0.000 0.340 123 W C -0.705 175.886 176.519 0.121 0.000 1.072 123 W CA -0.934 56.614 57.345 0.339 0.000 1.215 123 W CB 0.974 30.599 29.460 0.275 0.000 1.420 123 W HN 0.446 nan 8.180 nan 0.000 0.519 124 N N 3.174 121.936 118.700 0.104 0.000 2.427 124 N HA -0.006 4.715 4.740 -0.032 0.000 0.269 124 N C 0.687 176.131 175.510 -0.111 0.000 1.235 124 N CA 0.588 53.291 53.050 -0.580 0.000 0.934 124 N CB 0.761 38.931 38.487 -0.527 0.000 1.121 124 N HN 0.511 nan 8.380 nan 0.000 0.480 128 Y N 1.439 121.772 120.300 0.054 0.000 2.457 128 Y HA 0.268 4.799 4.550 -0.032 0.000 0.263 128 Y C 1.744 177.671 175.900 0.045 0.000 1.164 128 Y CA 0.324 58.446 58.100 0.038 0.000 1.274 128 Y CB 1.415 39.877 38.460 0.003 0.000 1.097 128 Y HN 0.457 nan 8.280 nan 0.000 0.523 129 G N 0.754 109.701 108.800 0.244 0.000 2.579 129 G HA2 -0.310 3.631 3.960 -0.032 0.000 0.222 129 G HA3 -0.310 3.631 3.960 -0.032 0.000 0.222 129 G C -0.113 174.824 174.900 0.061 0.000 1.201 129 G CA 0.471 45.668 45.100 0.162 0.000 0.710 129 G HN 0.428 nan 8.290 nan 0.000 0.516 130 D N -1.444 118.798 120.400 -0.262 0.000 2.692 130 D HA 0.500 5.121 4.640 -0.032 0.000 0.303 130 D C 0.690 176.325 176.300 -1.109 0.000 1.278 130 D CA -0.186 53.281 54.000 -0.887 0.000 0.852 130 D CB 0.030 40.597 40.800 -0.387 0.000 1.375 130 D HN 0.399 nan 8.370 nan 0.000 0.453 131 F N 1.006 120.106 119.950 -1.416 0.000 2.095 131 F HA 0.072 4.583 4.527 -0.026 0.000 0.298 131 F C 2.178 177.746 175.800 -0.386 0.000 1.104 131 F CA 2.653 60.116 58.000 -0.895 0.000 1.232 131 F CB -0.387 38.238 39.000 -0.625 0.000 0.987 131 F HN 0.498 nan 8.300 nan 0.000 0.475 132 G N 0.148 108.797 108.800 -0.253 0.000 2.448 132 G HA2 -0.207 3.734 3.960 -0.032 0.000 0.219 132 G HA3 -0.207 3.734 3.960 -0.032 0.000 0.219 132 G C 1.728 176.472 174.900 -0.260 0.000 1.127 132 G CA 0.606 45.585 45.100 -0.201 0.000 0.766 132 G HN 0.205 nan 8.290 nan 0.000 0.552 133 K N 0.495 120.744 120.400 -0.251 0.000 2.211 133 K HA 0.258 4.559 4.320 -0.032 0.000 0.201 133 K C 2.864 179.287 176.600 -0.294 0.000 1.052 133 K CA 0.809 56.972 56.287 -0.207 0.000 0.973 133 K CB -0.345 32.092 32.500 -0.106 0.000 0.766 133 K HN 0.217 nan 8.250 nan 0.000 0.466 134 A N 1.590 124.243 122.820 -0.279 0.000 1.908 134 A HA -0.141 4.160 4.320 -0.032 0.000 0.218 134 A C 2.076 179.443 177.584 -0.361 0.000 1.181 134 A CA 2.035 53.921 52.037 -0.251 0.000 0.627 134 A CB -0.828 18.173 19.000 0.002 0.000 0.818 134 A HN 0.159 nan 8.150 nan 0.000 0.445 135 V N -2.692 116.940 119.914 -0.470 0.000 3.541 135 V HA -0.013 4.088 4.120 -0.032 0.000 0.272 135 V C 1.241 177.176 176.094 -0.265 0.000 1.215 135 V CA 1.661 63.724 62.300 -0.394 0.000 1.176 135 V CB -0.920 30.583 31.823 -0.533 0.000 0.854 135 V HN 0.602 nan 8.190 nan 0.000 0.496 136 Q N -0.076 119.556 119.800 -0.280 0.000 2.282 136 Q HA 0.257 4.578 4.340 -0.032 0.000 0.206 136 Q C 0.009 175.866 176.000 -0.239 0.000 0.878 136 Q CA 0.018 55.691 55.803 -0.217 0.000 0.944 136 Q CB 0.508 29.127 28.738 -0.198 0.000 1.100 136 Q HN 0.680 nan 8.270 nan 0.000 0.509 137 Q N 0.139 119.748 119.800 -0.317 0.000 2.309 137 Q HA 0.225 4.546 4.340 -0.032 0.000 0.264 137 Q C -2.033 173.881 176.000 -0.143 0.000 1.008 137 Q CA -2.183 53.425 55.803 -0.326 0.000 0.853 137 Q CB 1.350 29.627 28.738 -0.767 0.000 1.314 137 Q HN -0.082 nan 8.270 nan 0.000 0.448 138 P HA -0.136 nan 4.420 nan 0.000 0.218 138 P C 0.262 177.591 177.300 0.049 0.000 1.149 138 P CA 1.317 64.418 63.100 0.002 0.000 0.817 138 P CB 0.288 32.001 31.700 0.021 0.000 0.785 139 D N -1.131 119.333 120.400 0.106 0.000 2.615 139 D HA 0.132 4.753 4.640 -0.032 0.000 0.236 139 D C 1.623 178.117 176.300 0.323 0.000 1.233 139 D CA -0.456 53.665 54.000 0.200 0.000 0.829 139 D CB -1.039 39.892 40.800 0.219 0.000 1.024 139 D HN 0.033 nan 8.370 nan 0.000 0.490 140 G N 0.194 109.104 108.800 0.185 0.000 2.422 140 G HA2 0.053 3.994 3.960 -0.032 0.000 0.218 140 G HA3 0.053 3.994 3.960 -0.032 0.000 0.218 140 G C 0.656 175.747 174.900 0.318 0.000 1.140 140 G CA 0.303 45.512 45.100 0.181 0.000 0.775 140 G HN 0.317 nan 8.290 nan 0.000 0.545 141 L N -0.222 121.159 121.223 0.263 0.000 2.354 141 L HA 0.726 5.047 4.340 -0.032 0.000 0.264 141 L C -0.591 176.291 176.870 0.020 0.000 1.008 141 L CA -1.123 53.871 54.840 0.256 0.000 0.819 141 L CB 2.427 44.541 42.059 0.092 0.000 1.339 141 L HN 0.045 nan 8.230 nan 0.000 0.420 142 A N 2.190 124.919 122.820 -0.152 0.000 2.330 142 A HA 0.782 5.083 4.320 -0.032 0.000 0.313 142 A C -0.962 176.431 177.584 -0.318 0.000 1.124 142 A CA -0.476 51.259 52.037 -0.504 0.000 0.774 142 A CB 1.559 19.972 19.000 -0.977 0.000 1.198 142 A HN 0.360 nan 8.150 nan 0.000 0.465 143 V N 3.492 123.068 119.914 -0.565 0.000 2.448 143 V HA 0.365 4.466 4.120 -0.032 0.000 0.295 143 V C -0.165 175.720 176.094 -0.349 0.000 1.025 143 V CA -0.499 61.484 62.300 -0.528 0.000 0.859 143 V CB 1.658 32.835 31.823 -1.076 0.000 0.988 143 V HN 0.821 nan 8.190 nan 0.000 0.431 144 L N 4.461 125.639 121.223 -0.074 0.000 2.259 144 L HA 0.595 4.916 4.340 -0.032 0.000 0.288 144 L C 0.773 177.713 176.870 0.116 0.000 1.051 144 L CA -0.064 54.769 54.840 -0.011 0.000 0.824 144 L CB 0.770 42.849 42.059 0.033 0.000 1.206 144 L HN 0.854 nan 8.230 nan 0.000 0.429 145 G N 6.064 114.982 108.800 0.196 0.000 2.356 145 G HA2 0.589 4.530 3.960 -0.032 0.000 0.298 145 G HA3 0.589 4.530 3.960 -0.032 0.000 0.298 145 G C -0.620 174.261 174.900 -0.032 0.000 1.145 145 G CA -0.390 44.866 45.100 0.259 0.000 0.850 145 G HN 0.560 nan 8.290 nan 0.000 0.487 146 I N 1.550 122.078 120.570 -0.071 0.000 2.534 146 I HA 0.265 4.416 4.170 -0.032 0.000 0.288 146 I C -0.928 175.113 176.117 -0.125 0.000 1.077 146 I CA -0.657 60.568 61.300 -0.124 0.000 1.051 146 I CB 2.157 40.151 38.000 -0.010 0.000 1.234 146 I HN 0.236 nan 8.210 nan 0.000 0.425 147 F N 5.760 125.679 119.950 -0.051 0.000 2.399 147 F HA 0.363 4.871 4.527 -0.032 0.000 0.342 147 F C 0.041 175.769 175.800 -0.120 0.000 1.106 147 F CA -0.335 57.533 58.000 -0.220 0.000 1.196 147 F CB 0.668 39.142 39.000 -0.878 0.000 1.163 147 F HN 0.170 nan 8.300 nan 0.000 0.547 148 L N 3.700 125.059 121.223 0.227 0.000 2.307 148 L HA 0.451 4.772 4.340 -0.032 0.000 0.284 148 L C -0.327 176.683 176.870 0.233 0.000 1.023 148 L CA -0.611 54.343 54.840 0.191 0.000 0.810 148 L CB 1.543 43.707 42.059 0.175 0.000 1.231 148 L HN 0.603 nan 8.230 nan 0.000 0.423 149 K N 1.766 122.279 120.400 0.189 0.000 2.267 149 K HA 0.788 5.089 4.320 -0.032 0.000 0.246 149 K C -1.269 175.378 176.600 0.077 0.000 0.954 149 K CA -0.926 55.469 56.287 0.180 0.000 0.824 149 K CB 1.902 34.534 32.500 0.221 0.000 1.167 149 K HN 0.145 nan 8.250 nan 0.000 0.431 150 V N 2.183 122.126 119.914 0.047 0.000 2.385 150 V HA 0.477 4.578 4.120 -0.032 0.000 0.269 150 V C 0.427 176.527 176.094 0.009 0.000 1.043 150 V CA 0.578 62.883 62.300 0.007 0.000 0.906 150 V CB 0.129 31.949 31.823 -0.005 0.000 0.995 150 V HN 1.088 nan 8.190 nan 0.000 0.467 151 G N 3.661 112.463 108.800 0.003 0.000 3.454 151 G HA2 0.211 4.152 3.960 -0.032 0.000 0.162 151 G HA3 0.211 4.152 3.960 -0.032 0.000 0.162 151 G C -0.200 174.699 174.900 -0.001 0.000 1.223 151 G CA -0.146 44.957 45.100 0.005 0.000 1.394 151 G HN 0.514 nan 8.290 nan 0.000 0.709 152 S N 1.195 116.898 115.700 0.005 0.000 2.580 152 S HA 0.574 5.025 4.470 -0.032 0.000 0.274 152 S C 0.700 175.300 174.600 -0.000 0.000 1.329 152 S CA 0.162 58.364 58.200 0.003 0.000 1.036 152 S CB 1.267 64.472 63.200 0.009 0.000 0.919 152 S HN 1.222 nan 8.310 nan 0.000 0.515 153 A N 2.301 125.119 122.820 -0.003 0.000 2.587 153 A HA 0.140 4.441 4.320 -0.032 0.000 0.235 153 A C 0.357 177.949 177.584 0.013 0.000 1.044 153 A CA 0.162 52.197 52.037 -0.003 0.000 0.754 153 A CB -0.152 18.849 19.000 0.002 0.000 0.968 153 A HN 0.582 nan 8.150 nan 0.000 0.509 154 K N 3.743 124.155 120.400 0.019 0.000 2.263 154 K HA 0.395 4.696 4.320 -0.032 0.000 0.282 154 K C -2.136 174.505 176.600 0.069 0.000 1.089 154 K CA -2.133 54.183 56.287 0.048 0.000 0.907 154 K CB 0.855 33.392 32.500 0.062 0.000 1.148 154 K HN 0.318 nan 8.250 nan 0.000 0.470 155 P HA -0.114 nan 4.420 nan 0.000 0.215 155 P C 0.782 178.153 177.300 0.119 0.000 1.157 155 P CA 1.201 64.346 63.100 0.075 0.000 0.868 155 P CB 0.230 31.962 31.700 0.054 0.000 0.788 156 G N -1.118 107.761 108.800 0.131 0.000 2.776 156 G HA2 -0.126 3.815 3.960 -0.032 0.000 0.209 156 G HA3 -0.126 3.815 3.960 -0.032 0.000 0.209 156 G C 1.191 176.315 174.900 0.374 0.000 1.145 156 G CA 0.089 45.303 45.100 0.189 0.000 0.791 156 G HN 0.227 nan 8.290 nan 0.000 0.530 157 L N -0.655 120.754 121.223 0.309 0.000 2.515 157 L HA 0.329 4.650 4.340 -0.032 0.000 0.223 157 L C 2.419 179.447 176.870 0.263 0.000 1.079 157 L CA 0.810 55.856 54.840 0.343 0.000 0.857 157 L CB 0.207 42.399 42.059 0.220 0.000 1.050 157 L HN 0.164 nan 8.230 nan 0.000 0.476 158 Q N 0.403 120.325 119.800 0.203 0.000 2.181 158 Q HA -0.235 4.086 4.340 -0.032 0.000 0.205 158 Q C 2.028 178.120 176.000 0.152 0.000 0.980 158 Q CA 1.850 57.733 55.803 0.134 0.000 0.862 158 Q CB -0.091 28.707 28.738 0.099 0.000 0.905 158 Q HN 0.458 nan 8.270 nan 0.000 0.429 159 K N -1.235 119.312 120.400 0.245 0.000 2.148 159 K HA -0.062 4.239 4.320 -0.032 0.000 0.204 159 K C 1.896 178.667 176.600 0.286 0.000 1.050 159 K CA 1.174 57.620 56.287 0.265 0.000 0.942 159 K CB 0.037 32.741 32.500 0.340 0.000 0.724 159 K HN 0.054 nan 8.250 nan 0.000 0.446 160 V N 0.521 120.551 119.914 0.194 0.000 2.307 160 V HA -0.213 3.888 4.120 -0.032 0.000 0.245 160 V C 2.144 178.152 176.094 -0.144 0.000 1.045 160 V CA 1.373 63.639 62.300 -0.057 0.000 1.024 160 V CB -0.233 31.604 31.823 0.023 0.000 0.651 160 V HN 0.084 nan 8.190 nan 0.000 0.449 161 V N 0.677 120.581 119.914 -0.017 0.000 2.324 161 V HA -0.284 3.817 4.120 -0.032 0.000 0.250 161 V C 2.161 178.193 176.094 -0.103 0.000 1.060 161 V CA 2.395 64.664 62.300 -0.052 0.000 1.042 161 V CB -0.626 31.199 31.823 0.004 0.000 0.650 161 V HN 0.638 nan 8.190 nan 0.000 0.450 162 D N -1.046 119.325 120.400 -0.050 0.000 2.289 162 D HA -0.041 4.580 4.640 -0.032 0.000 0.207 162 D C 1.930 178.184 176.300 -0.077 0.000 0.966 162 D CA 0.716 54.688 54.000 -0.047 0.000 0.868 162 D CB 0.087 40.889 40.800 0.003 0.000 0.943 162 D HN 0.357 nan 8.370 nan 0.000 0.514 163 V N 1.133 120.986 119.914 -0.100 0.000 3.217 163 V HA -0.069 4.032 4.120 -0.032 0.000 0.264 163 V C 2.202 178.135 176.094 -0.267 0.000 1.135 163 V CA 0.514 62.727 62.300 -0.146 0.000 1.142 163 V CB -0.340 31.405 31.823 -0.131 0.000 0.754 163 V HN 0.164 nan 8.190 nan 0.000 0.484 164 L N -0.532 120.486 121.223 -0.341 0.000 2.127 164 L HA -0.196 4.125 4.340 -0.032 0.000 0.211 164 L C 2.230 178.935 176.870 -0.276 0.000 1.089 164 L CA 1.678 56.261 54.840 -0.428 0.000 0.757 164 L CB -0.722 41.035 42.059 -0.503 0.000 0.899 164 L HN 0.339 nan 8.230 nan 0.000 0.434 165 D N 0.025 120.311 120.400 -0.191 0.000 2.170 165 D HA -0.194 4.427 4.640 -0.032 0.000 0.193 165 D C 2.249 178.477 176.300 -0.119 0.000 1.004 165 D CA 1.759 55.681 54.000 -0.130 0.000 0.860 165 D CB -0.008 40.736 40.800 -0.094 0.000 0.931 165 D HN 0.243 nan 8.370 nan 0.000 0.448 166 S N -0.479 115.143 115.700 -0.130 0.000 2.453 166 S HA -0.033 4.418 4.470 -0.032 0.000 0.231 166 S C 1.483 176.012 174.600 -0.118 0.000 1.005 166 S CA 0.475 58.611 58.200 -0.107 0.000 0.949 166 S CB -0.130 63.010 63.200 -0.100 0.000 0.774 166 S HN 0.499 nan 8.310 nan 0.000 0.510 167 I N -1.626 118.848 120.570 -0.160 0.000 3.061 167 I HA 0.477 4.628 4.170 -0.032 0.000 0.341 167 I C 0.851 176.881 176.117 -0.144 0.000 1.457 167 I CA -0.587 60.621 61.300 -0.153 0.000 0.921 167 I CB 0.491 38.379 38.000 -0.188 0.000 1.845 167 I HN -0.150 nan 8.210 nan 0.000 0.535 168 K N 1.601 121.932 120.400 -0.116 0.000 2.025 168 K HA -0.034 4.267 4.320 -0.032 0.000 0.207 168 K C 0.804 177.365 176.600 -0.065 0.000 1.049 168 K CA 1.884 58.114 56.287 -0.096 0.000 0.933 168 K CB 0.086 32.541 32.500 -0.075 0.000 0.714 168 K HN 0.690 nan 8.250 nan 0.000 0.438 169 T N -0.943 113.581 114.554 -0.050 0.000 2.943 169 T HA 0.218 4.549 4.350 -0.032 0.000 0.284 169 T C -0.412 174.273 174.700 -0.025 0.000 1.015 169 T CA -1.028 61.056 62.100 -0.026 0.000 1.042 169 T CB 1.813 70.670 68.868 -0.019 0.000 1.055 169 T HN 0.094 nan 8.240 nan 0.000 0.500 170 K N 0.292 120.689 120.400 -0.005 0.000 2.511 170 K HA 0.281 4.582 4.320 -0.032 0.000 0.280 170 K C 1.372 177.955 176.600 -0.028 0.000 1.008 170 K CA 1.271 57.551 56.287 -0.012 0.000 1.050 170 K CB -0.682 31.820 32.500 0.004 0.000 0.889 170 K HN 1.051 nan 8.250 nan 0.000 0.484 171 G N 3.491 112.266 108.800 -0.042 0.000 2.397 171 G HA2 -0.212 3.729 3.960 -0.032 0.000 0.211 171 G HA3 -0.212 3.729 3.960 -0.032 0.000 0.211 171 G C -0.527 174.344 174.900 -0.047 0.000 1.077 171 G CA -0.341 44.734 45.100 -0.043 0.000 0.649 171 G HN 0.575 nan 8.290 nan 0.000 0.511 172 K N 2.048 122.418 120.400 -0.049 0.000 2.524 172 K HA 0.394 4.695 4.320 -0.032 0.000 0.279 172 K C 0.577 177.135 176.600 -0.070 0.000 0.993 172 K CA 1.134 57.387 56.287 -0.057 0.000 1.030 172 K CB 1.046 33.508 32.500 -0.063 0.000 0.891 172 K HN 1.007 nan 8.250 nan 0.000 0.488 173 S N -0.197 115.463 115.700 -0.067 0.000 2.599 173 S HA 0.833 5.284 4.470 -0.032 0.000 0.287 173 S C -1.101 173.456 174.600 -0.071 0.000 1.105 173 S CA -0.964 57.190 58.200 -0.076 0.000 0.899 173 S CB 2.325 65.488 63.200 -0.063 0.000 1.100 173 S HN 0.648 nan 8.310 nan 0.000 0.482 174 A N 1.153 123.926 122.820 -0.078 0.000 2.449 174 A HA 0.684 4.985 4.320 -0.032 0.000 0.302 174 A C -1.286 176.301 177.584 0.005 0.000 1.048 174 A CA -0.863 51.148 52.037 -0.043 0.000 0.708 174 A CB 0.795 19.760 19.000 -0.058 0.000 1.274 174 A HN 0.806 nan 8.150 nan 0.000 0.410 175 D N 0.675 121.091 120.400 0.026 0.000 2.533 175 D HA 0.214 4.835 4.640 -0.032 0.000 0.236 175 D C -0.927 175.464 176.300 0.152 0.000 1.137 175 D CA 1.417 55.448 54.000 0.052 0.000 0.867 175 D CB 0.212 41.025 40.800 0.022 0.000 1.170 175 D HN 0.338 nan 8.370 nan 0.000 0.474 176 F N 1.727 121.623 119.950 -0.090 0.000 2.664 176 F HA 0.081 4.597 4.527 -0.019 0.000 0.353 176 F C -0.026 175.725 175.800 -0.083 0.000 1.498 176 F CA -0.590 57.352 58.000 -0.097 0.000 1.109 176 F CB 0.380 39.288 39.000 -0.154 0.000 1.728 176 F HN 0.137 nan 8.300 nan 0.000 0.580 177 T N -1.611 112.847 114.554 -0.160 0.000 2.874 177 T HA 0.346 4.677 4.350 -0.032 0.000 0.281 177 T C 0.556 175.147 174.700 -0.182 0.000 0.994 177 T CA 0.068 62.078 62.100 -0.149 0.000 1.015 177 T CB 1.192 70.015 68.868 -0.075 0.000 1.028 177 T HN 0.453 nan 8.240 nan 0.000 0.523 178 N N -1.822 116.817 118.700 -0.103 0.000 2.753 178 N HA -0.184 4.537 4.740 -0.032 0.000 0.251 178 N C -0.780 174.698 175.510 -0.052 0.000 1.097 178 N CA 0.705 53.717 53.050 -0.064 0.000 0.786 178 N CB -2.141 36.312 38.487 -0.056 0.000 1.137 178 N HN 0.644 nan 8.380 nan 0.000 0.566 179 F N 1.891 121.704 119.950 -0.228 0.000 2.456 179 F HA 0.272 4.785 4.527 -0.024 0.000 0.358 179 F C 0.497 176.364 175.800 0.112 0.000 1.095 179 F CA -0.774 57.157 58.000 -0.115 0.000 1.216 179 F CB 0.573 39.485 39.000 -0.147 0.000 1.125 179 F HN -0.018 nan 8.300 nan 0.000 0.549 180 D N 8.592 128.528 120.400 -0.774 0.000 2.412 180 D HA 0.265 4.886 4.640 -0.032 0.000 0.224 180 D C -1.768 174.146 176.300 -0.645 0.000 1.093 180 D CA -2.371 51.345 54.000 -0.473 0.000 0.850 180 D CB 1.533 42.163 40.800 -0.283 0.000 1.046 180 D HN 0.279 nan 8.370 nan 0.000 0.507 181 P HA -0.048 nan 4.420 nan 0.000 0.230 181 P C 1.074 178.369 177.300 -0.008 0.000 1.158 181 P CA 0.326 63.359 63.100 -0.112 0.000 0.769 181 P CB 0.481 32.068 31.700 -0.188 0.000 0.807 182 R N -0.008 120.513 120.500 0.036 0.000 2.159 182 R HA -0.053 4.268 4.340 -0.032 0.000 0.237 182 R C 2.590 178.897 176.300 0.011 0.000 1.131 182 R CA 1.420 57.562 56.100 0.069 0.000 0.982 182 R CB -1.208 29.116 30.300 0.041 0.000 0.868 182 R HN 0.240 nan 8.270 nan 0.000 0.453 183 G N 0.819 109.593 108.800 -0.044 0.000 2.479 183 G HA2 -0.197 3.744 3.960 -0.032 0.000 0.220 183 G HA3 -0.197 3.744 3.960 -0.032 0.000 0.220 183 G C 1.218 176.152 174.900 0.057 0.000 1.115 183 G CA 0.483 45.581 45.100 -0.004 0.000 0.757 183 G HN 0.208 nan 8.290 nan 0.000 0.560 184 L N 0.037 121.297 121.223 0.061 0.000 2.607 184 L HA 0.374 4.695 4.340 -0.032 0.000 0.228 184 L C 0.439 177.346 176.870 0.061 0.000 1.123 184 L CA -0.296 54.598 54.840 0.090 0.000 0.890 184 L CB 0.024 42.114 42.059 0.051 0.000 1.103 184 L HN 0.060 nan 8.230 nan 0.000 0.468 185 L N 1.116 122.365 121.223 0.044 0.000 2.343 185 L HA 0.449 4.770 4.340 -0.032 0.000 0.275 185 L C -1.991 174.891 176.870 0.019 0.000 1.056 185 L CA -1.871 52.984 54.840 0.026 0.000 0.804 185 L CB 0.876 42.939 42.059 0.006 0.000 1.203 185 L HN -0.151 nan 8.230 nan 0.000 0.440 186 P HA 0.203 nan 4.420 nan 0.000 0.279 186 P C -0.080 177.214 177.300 -0.010 0.000 1.276 186 P CA -0.506 62.599 63.100 0.008 0.000 0.801 186 P CB 1.109 32.814 31.700 0.010 0.000 1.127 187 E N -0.432 119.760 120.200 -0.014 0.000 2.031 187 E HA -0.084 4.247 4.350 -0.032 0.000 0.193 187 E C 0.849 177.427 176.600 -0.036 0.000 0.994 187 E CA 1.114 57.499 56.400 -0.024 0.000 0.800 187 E CB -0.367 29.319 29.700 -0.024 0.000 0.752 187 E HN 0.337 nan 8.360 nan 0.000 0.447 188 S N -0.033 115.640 115.700 -0.046 0.000 2.545 188 S HA 0.171 4.622 4.470 -0.032 0.000 0.275 188 S C 0.585 175.154 174.600 -0.052 0.000 1.299 188 S CA -0.467 57.695 58.200 -0.064 0.000 1.048 188 S CB 0.581 63.719 63.200 -0.103 0.000 0.938 188 S HN 0.176 nan 8.310 nan 0.000 0.496 189 L N 2.903 124.105 121.223 -0.036 0.000 2.628 189 L HA 0.212 4.533 4.340 -0.032 0.000 0.229 189 L C 0.045 176.965 176.870 0.084 0.000 1.137 189 L CA -0.193 54.654 54.840 0.011 0.000 0.909 189 L CB -0.133 41.932 42.059 0.010 0.000 1.137 189 L HN 0.577 nan 8.230 nan 0.000 0.470 190 D N 1.218 121.599 120.400 -0.031 0.000 2.506 190 D HA 0.077 4.698 4.640 -0.032 0.000 0.234 190 D C -0.386 175.898 176.300 -0.027 0.000 1.143 190 D CA 0.900 54.842 54.000 -0.097 0.000 0.871 190 D CB 0.460 41.011 40.800 -0.415 0.000 1.190 190 D HN 0.138 nan 8.370 nan 0.000 0.459 191 Y N -1.680 118.580 120.300 -0.065 0.000 2.655 191 Y HA 0.628 5.160 4.550 -0.031 0.000 0.336 191 Y C -1.337 174.506 175.900 -0.095 0.000 1.154 191 Y CA -1.493 56.561 58.100 -0.077 0.000 1.055 191 Y CB 1.089 39.549 38.460 0.000 0.000 1.295 191 Y HN 0.251 nan 8.280 nan 0.000 0.465 192 W N 0.669 122.211 121.300 0.404 0.000 2.639 192 W HA 0.612 5.252 4.660 -0.033 0.000 0.347 192 W C -0.793 175.987 176.519 0.435 0.000 1.067 192 W CA -0.754 56.771 57.345 0.299 0.000 1.218 192 W CB 2.343 31.946 29.460 0.239 0.000 1.393 192 W HN 0.680 nan 8.180 nan 0.000 0.557 193 T N 2.489 117.400 114.554 0.594 0.000 2.916 193 T HA 0.628 4.959 4.350 -0.032 0.000 0.298 193 T C -1.583 173.369 174.700 0.420 0.000 1.031 193 T CA -0.245 62.123 62.100 0.447 0.000 0.993 193 T CB 1.146 70.237 68.868 0.371 0.000 1.045 193 T HN 0.319 nan 8.240 nan 0.000 0.454 194 Y N 2.674 123.109 120.300 0.224 0.000 2.609 194 Y HA 0.799 5.329 4.550 -0.032 0.000 0.336 194 Y C -3.167 172.857 175.900 0.206 0.000 1.129 194 Y CA -2.726 55.485 58.100 0.184 0.000 1.040 194 Y CB 1.001 39.556 38.460 0.157 0.000 1.310 194 Y HN 0.362 nan 8.280 nan 0.000 0.460 195 P HA 0.463 nan 4.420 nan 0.000 0.282 195 P C -0.430 176.964 177.300 0.157 0.000 1.262 195 P CA 0.446 63.597 63.100 0.084 0.000 0.773 195 P CB 1.670 33.450 31.700 0.133 0.000 0.879 196 G N 1.733 110.607 108.800 0.123 0.000 2.871 196 G HA2 0.645 4.586 3.960 -0.032 0.000 0.282 196 G HA3 0.645 4.586 3.960 -0.032 0.000 0.282 196 G C -1.023 174.057 174.900 0.300 0.000 1.212 196 G CA -0.435 44.858 45.100 0.322 0.000 0.812 196 G HN 0.605 nan 8.290 nan 0.000 0.547 197 S N -1.270 114.681 115.700 0.417 0.000 2.740 197 S HA 0.727 5.178 4.470 -0.032 0.000 0.300 197 S C -0.234 174.577 174.600 0.352 0.000 1.147 197 S CA -0.847 57.521 58.200 0.280 0.000 0.871 197 S CB 1.058 64.372 63.200 0.190 0.000 1.173 197 S HN 0.654 nan 8.310 nan 0.000 0.510 198 L N 1.594 122.929 121.223 0.187 0.000 2.483 198 L HA 0.188 4.509 4.340 -0.032 0.000 0.276 198 L C 1.745 178.738 176.870 0.204 0.000 1.213 198 L CA 0.140 55.096 54.840 0.192 0.000 0.843 198 L CB 0.124 42.216 42.059 0.055 0.000 1.107 198 L HN 1.116 nan 8.230 nan 0.000 0.487 199 T N -3.365 111.348 114.554 0.266 0.000 3.081 199 T HA 0.031 4.362 4.350 -0.032 0.000 0.250 199 T C 0.752 175.544 174.700 0.153 0.000 1.100 199 T CA 0.113 62.343 62.100 0.217 0.000 1.038 199 T CB -0.189 68.809 68.868 0.216 0.000 0.962 199 T HN 0.737 nan 8.240 nan 0.000 0.516 200 T N -0.247 114.259 114.554 -0.081 0.000 2.940 200 T HA 0.620 4.951 4.350 -0.032 0.000 0.288 200 T C -3.233 170.869 174.700 -0.996 0.000 1.033 200 T CA -2.576 59.117 62.100 -0.677 0.000 1.033 200 T CB 1.448 69.985 68.868 -0.553 0.000 1.079 200 T HN -0.188 nan 8.240 nan 0.000 0.496 201 P HA 0.147 nan 4.420 nan 0.000 0.265 201 P C -1.867 174.781 177.300 -1.087 0.000 1.187 201 P CA -0.989 61.020 63.100 -1.818 0.000 0.766 201 P CB -0.136 29.870 31.700 -2.822 0.000 0.820 202 P HA 0.059 nan 4.420 nan 0.000 0.237 202 P C 0.241 177.271 177.300 -0.451 0.000 1.178 202 P CA 0.393 63.071 63.100 -0.704 0.000 0.766 202 P CB -0.082 31.508 31.700 -0.184 0.000 0.876 203 L N -3.757 117.237 121.223 -0.383 0.000 4.291 203 L HA -0.203 4.118 4.340 -0.032 0.000 0.413 203 L C 0.056 176.903 176.870 -0.040 0.000 1.162 203 L CA -0.112 54.628 54.840 -0.168 0.000 0.961 203 L CB -2.370 39.616 42.059 -0.121 0.000 2.095 203 L HN 0.047 nan 8.230 nan 0.000 0.838 204 L N 0.992 122.186 121.223 -0.048 0.000 2.615 204 L HA -0.086 4.235 4.340 -0.032 0.000 0.284 204 L C 1.236 178.119 176.870 0.022 0.000 1.237 204 L CA 0.737 55.569 54.840 -0.014 0.000 0.905 204 L CB 0.006 42.038 42.059 -0.044 0.000 1.149 204 L HN 0.190 nan 8.230 nan 0.000 0.499 205 E N 2.808 123.026 120.200 0.030 0.000 2.122 205 E HA 0.114 4.445 4.350 -0.032 0.000 0.288 205 E C -0.016 176.602 176.600 0.030 0.000 1.260 205 E CA -0.281 56.153 56.400 0.055 0.000 1.344 205 E CB 0.150 29.890 29.700 0.066 0.000 1.337 205 E HN 0.653 nan 8.360 nan 0.000 0.484 206 C N 0.511 119.819 119.300 0.013 0.000 3.491 206 C HA 0.182 4.623 4.460 -0.032 0.000 0.298 206 C C 0.670 175.651 174.990 -0.015 0.000 1.424 206 C CA -0.442 58.566 59.018 -0.016 0.000 1.772 206 C CB -0.049 27.652 27.740 -0.064 0.000 2.447 206 C HN 0.255 nan 8.230 nan 0.000 0.670 207 V N 2.007 121.898 119.914 -0.038 0.000 2.394 207 V HA 0.321 4.422 4.120 -0.032 0.000 0.282 207 V C 0.196 176.165 176.094 -0.207 0.000 1.031 207 V CA 0.252 62.440 62.300 -0.186 0.000 0.881 207 V CB 1.323 32.900 31.823 -0.410 0.000 0.982 207 V HN 0.319 nan 8.190 nan 0.000 0.451 208 T N 4.964 119.360 114.554 -0.263 0.000 2.727 208 T HA 0.233 4.564 4.350 -0.032 0.000 0.295 208 T C -0.361 174.081 174.700 -0.430 0.000 0.915 208 T CA 0.045 61.983 62.100 -0.270 0.000 1.066 208 T CB -0.042 68.676 68.868 -0.250 0.000 0.891 208 T HN 0.574 nan 8.240 nan 0.000 0.516 209 W N 3.237 124.304 121.300 -0.388 0.000 2.316 209 W HA 0.581 5.219 4.660 -0.036 0.000 0.321 209 W C 0.201 176.569 176.519 -0.252 0.000 1.203 209 W CA -0.760 56.355 57.345 -0.383 0.000 1.214 209 W CB 0.608 29.687 29.460 -0.636 0.000 1.169 209 W HN 0.462 nan 8.180 nan 0.000 0.561 210 I N 4.094 124.704 120.570 0.068 0.000 2.595 210 I HA 0.110 4.261 4.170 -0.032 0.000 0.276 210 I C -1.006 175.167 176.117 0.093 0.000 1.109 210 I CA -0.626 60.662 61.300 -0.021 0.000 1.084 210 I CB 0.750 38.539 38.000 -0.352 0.000 1.206 210 I HN -0.079 nan 8.210 nan 0.000 0.486 211 V N 6.213 126.263 119.914 0.225 0.000 2.364 211 V HA 0.349 4.450 4.120 -0.032 0.000 0.272 211 V C 0.489 176.736 176.094 0.254 0.000 1.036 211 V CA -0.495 61.894 62.300 0.149 0.000 0.880 211 V CB 1.432 33.283 31.823 0.046 0.000 0.991 211 V HN 0.462 nan 8.190 nan 0.000 0.460 212 L N 4.487 125.766 121.223 0.094 0.000 2.416 212 L HA 0.248 4.569 4.340 -0.032 0.000 0.272 212 L C 1.647 178.614 176.870 0.162 0.000 1.161 212 L CA 0.010 54.906 54.840 0.094 0.000 0.845 212 L CB 0.543 42.617 42.059 0.025 0.000 1.119 212 L HN 0.694 nan 8.230 nan 0.000 0.464 213 K N 2.160 122.567 120.400 0.012 0.000 2.103 213 K HA -0.060 4.241 4.320 -0.032 0.000 0.204 213 K C 0.644 177.324 176.600 0.133 0.000 1.052 213 K CA 0.886 57.184 56.287 0.018 0.000 0.945 213 K CB 0.280 32.462 32.500 -0.530 0.000 0.722 213 K HN 0.569 nan 8.250 nan 0.000 0.443 214 E N 2.482 122.701 120.200 0.032 0.000 2.089 214 E HA 0.150 4.481 4.350 -0.032 0.000 0.284 214 E C -2.398 174.246 176.600 0.074 0.000 1.023 214 E CA -2.723 53.698 56.400 0.035 0.000 0.819 214 E CB 1.024 30.710 29.700 -0.023 0.000 1.076 214 E HN 0.141 nan 8.360 nan 0.000 0.396 215 P HA 0.071 nan 4.420 nan 0.000 0.274 215 P C 0.012 177.355 177.300 0.073 0.000 1.237 215 P CA -0.130 63.012 63.100 0.069 0.000 0.793 215 P CB 0.578 32.309 31.700 0.052 0.000 0.977 216 I N -1.476 119.140 120.570 0.077 0.000 2.532 216 I HA 0.416 4.567 4.170 -0.032 0.000 0.292 216 I C 0.357 176.522 176.117 0.081 0.000 1.014 216 I CA -0.625 60.720 61.300 0.075 0.000 1.340 216 I CB 1.103 39.153 38.000 0.084 0.000 1.422 216 I HN 0.249 nan 8.210 nan 0.000 0.528 217 S N 5.996 121.734 115.700 0.062 0.000 2.525 217 S HA 0.679 5.130 4.470 -0.032 0.000 0.278 217 S C -0.244 174.371 174.600 0.026 0.000 1.234 217 S CA -0.491 57.739 58.200 0.050 0.000 1.058 217 S CB 1.398 64.622 63.200 0.041 0.000 0.983 217 S HN 0.932 nan 8.310 nan 0.000 0.495 218 V N 1.440 121.352 119.914 -0.003 0.000 3.019 218 V HA 0.893 4.994 4.120 -0.032 0.000 0.317 218 V C 0.187 176.246 176.094 -0.059 0.000 1.094 218 V CA -0.634 61.635 62.300 -0.052 0.000 1.000 218 V CB 1.241 32.979 31.823 -0.141 0.000 1.060 218 V HN 1.144 nan 8.190 nan 0.000 0.443 219 S N 1.011 116.669 115.700 -0.070 0.000 2.645 219 S HA 0.306 4.757 4.470 -0.032 0.000 0.266 219 S C 1.292 175.843 174.600 -0.082 0.000 1.258 219 S CA 0.357 58.522 58.200 -0.058 0.000 0.990 219 S CB 1.174 64.349 63.200 -0.042 0.000 0.967 219 S HN 1.261 nan 8.310 nan 0.000 0.556 220 S N 0.862 116.528 115.700 -0.057 0.000 2.368 220 S HA -0.142 4.309 4.470 -0.032 0.000 0.225 220 S C 1.941 176.498 174.600 -0.071 0.000 1.030 220 S CA 1.452 59.618 58.200 -0.057 0.000 0.999 220 S CB -0.797 62.384 63.200 -0.031 0.000 0.844 220 S HN 0.812 nan 8.310 nan 0.000 0.459 221 E N 1.268 121.431 120.200 -0.060 0.000 2.077 221 E HA -0.213 4.118 4.350 -0.032 0.000 0.193 221 E C 2.076 178.624 176.600 -0.087 0.000 0.989 221 E CA 1.016 57.381 56.400 -0.058 0.000 0.800 221 E CB -0.891 28.786 29.700 -0.039 0.000 0.746 221 E HN 0.657 nan 8.360 nan 0.000 0.452 222 Q N 0.782 120.514 119.800 -0.113 0.000 2.045 222 Q HA -0.147 4.174 4.340 -0.032 0.000 0.206 222 Q C 2.568 178.374 176.000 -0.324 0.000 0.991 222 Q CA 2.282 57.977 55.803 -0.180 0.000 0.851 222 Q CB -0.297 28.325 28.738 -0.194 0.000 0.911 222 Q HN 0.217 nan 8.270 nan 0.000 0.418 223 V N 1.033 120.729 119.914 -0.363 0.000 2.358 223 V HA -0.247 3.854 4.120 -0.032 0.000 0.246 223 V C 2.280 178.231 176.094 -0.239 0.000 1.047 223 V CA 1.410 63.430 62.300 -0.467 0.000 1.035 223 V CB -0.662 30.989 31.823 -0.286 0.000 0.658 223 V HN 0.329 nan 8.190 nan 0.000 0.452 224 L N -0.359 120.788 121.223 -0.128 0.000 2.081 224 L HA -0.259 4.062 4.340 -0.032 0.000 0.212 224 L C 2.678 179.521 176.870 -0.044 0.000 1.080 224 L CA 1.875 56.683 54.840 -0.054 0.000 0.754 224 L CB -0.512 41.524 42.059 -0.039 0.000 0.893 224 L HN 0.337 nan 8.230 nan 0.000 0.433 225 K N -1.067 119.296 120.400 -0.062 0.000 2.031 225 K HA -0.135 4.166 4.320 -0.032 0.000 0.205 225 K C 2.040 178.601 176.600 -0.065 0.000 1.049 225 K CA 1.052 57.305 56.287 -0.058 0.000 0.939 225 K CB -0.252 32.210 32.500 -0.064 0.000 0.717 225 K HN 0.000 nan 8.250 nan 0.000 0.438 226 F N 1.872 121.565 119.950 -0.428 0.000 2.106 226 F HA -0.268 4.250 4.527 -0.015 0.000 0.299 226 F C 2.092 177.629 175.800 -0.438 0.000 1.082 226 F CA 1.586 59.153 58.000 -0.721 0.000 1.244 226 F CB -0.409 37.868 39.000 -1.205 0.000 0.997 226 F HN 0.003 nan 8.300 nan 0.000 0.486 227 R N -0.288 120.209 120.500 -0.004 0.000 2.307 227 R HA -0.032 4.289 4.340 -0.032 0.000 0.199 227 R C 1.710 178.064 176.300 0.091 0.000 1.000 227 R CA 0.433 56.640 56.100 0.177 0.000 1.023 227 R CB -0.162 30.242 30.300 0.174 0.000 0.908 227 R HN 0.282 nan 8.270 nan 0.000 0.473 228 K N 0.070 120.476 120.400 0.010 0.000 2.426 228 K HA 0.060 4.361 4.320 -0.032 0.000 0.193 228 K C 0.299 176.874 176.600 -0.041 0.000 1.028 228 K CA 0.065 56.341 56.287 -0.018 0.000 1.047 228 K CB 0.246 32.721 32.500 -0.042 0.000 0.821 228 K HN -0.042 nan 8.250 nan 0.000 0.513 229 L N 1.497 122.694 121.223 -0.044 0.000 2.476 229 L HA 0.041 4.362 4.340 -0.032 0.000 0.264 229 L C 0.281 177.110 176.870 -0.068 0.000 1.224 229 L CA 0.636 55.442 54.840 -0.057 0.000 0.821 229 L CB 0.052 42.106 42.059 -0.007 0.000 1.101 229 L HN 0.126 nan 8.230 nan 0.000 0.488 230 N N 0.965 119.621 118.700 -0.073 0.000 2.321 230 N HA 0.257 4.978 4.740 -0.032 0.000 0.299 230 N C 0.580 176.068 175.510 -0.036 0.000 1.048 230 N CA -0.475 52.536 53.050 -0.065 0.000 0.836 230 N CB 1.479 39.961 38.487 -0.009 0.000 1.269 230 N HN 0.392 nan 8.380 nan 0.000 0.486 231 F N 0.614 120.600 119.950 0.059 0.000 2.146 231 F HA -0.121 4.365 4.527 -0.068 0.000 0.298 231 F C 1.749 177.552 175.800 0.005 0.000 1.096 231 F CA 0.262 58.283 58.000 0.035 0.000 1.275 231 F CB 0.057 39.086 39.000 0.048 0.000 1.008 231 F HN 0.506 nan 8.300 nan 0.000 0.480 232 N N 1.467 120.284 118.700 0.194 0.000 2.415 232 N HA 0.099 4.820 4.740 -0.032 0.000 0.248 232 N C 0.149 175.691 175.510 0.052 0.000 1.271 232 N CA 0.290 53.398 53.050 0.097 0.000 0.913 232 N CB 0.639 39.171 38.487 0.075 0.000 1.129 232 N HN 0.066 nan 8.380 nan 0.000 0.444 233 G N -0.559 108.258 108.800 0.028 0.000 2.562 233 G HA2 0.102 4.043 3.960 -0.032 0.000 0.275 233 G HA3 0.102 4.043 3.960 -0.032 0.000 0.275 233 G C -0.392 174.511 174.900 0.006 0.000 1.196 233 G CA -0.604 44.501 45.100 0.009 0.000 0.908 233 G HN 0.763 nan 8.290 nan 0.000 0.524 234 E N -0.458 119.740 120.200 -0.004 0.000 2.558 234 E HA 0.267 4.598 4.350 -0.032 0.000 0.255 234 E C 1.340 177.939 176.600 -0.002 0.000 0.968 234 E CA 1.116 57.512 56.400 -0.006 0.000 0.939 234 E CB -0.128 29.565 29.700 -0.012 0.000 0.921 234 E HN 1.070 nan 8.360 nan 0.000 0.477 235 G N 3.595 112.395 108.800 0.000 0.000 2.175 235 G HA2 -0.272 3.669 3.960 -0.032 0.000 0.244 235 G HA3 -0.272 3.669 3.960 -0.032 0.000 0.244 235 G C 0.013 174.917 174.900 0.006 0.000 0.982 235 G CA 0.319 45.420 45.100 0.002 0.000 0.641 235 G HN 0.576 nan 8.290 nan 0.000 0.527 236 E N 0.605 120.812 120.200 0.011 0.000 2.232 236 E HA 0.545 4.876 4.350 -0.032 0.000 0.265 236 E C -2.237 174.377 176.600 0.023 0.000 1.001 236 E CA -2.044 54.367 56.400 0.017 0.000 0.870 236 E CB 0.998 30.711 29.700 0.021 0.000 1.175 236 E HN 0.072 nan 8.360 nan 0.000 0.407 237 P HA -0.128 nan 4.420 nan 0.000 0.261 237 P C -0.857 176.470 177.300 0.044 0.000 1.173 237 P CA 0.543 63.662 63.100 0.032 0.000 0.760 237 P CB 0.363 32.083 31.700 0.033 0.000 0.783 238 E N 2.921 123.147 120.200 0.044 0.000 2.104 238 E HA 0.008 4.339 4.350 -0.032 0.000 0.278 238 E C -0.342 176.304 176.600 0.076 0.000 1.127 238 E CA 0.071 56.501 56.400 0.051 0.000 0.897 238 E CB 0.267 29.988 29.700 0.036 0.000 1.043 238 E HN 0.379 nan 8.360 nan 0.000 0.410 239 E N 4.407 124.673 120.200 0.110 0.000 2.156 239 E HA 0.240 4.571 4.350 -0.032 0.000 0.279 239 E C -0.708 175.975 176.600 0.138 0.000 0.965 239 E CA -0.614 55.890 56.400 0.173 0.000 0.789 239 E CB 0.931 30.787 29.700 0.259 0.000 1.098 239 E HN 0.455 nan 8.360 nan 0.000 0.397 240 L N 4.566 125.846 121.223 0.095 0.000 2.305 240 L HA 0.286 4.607 4.340 -0.032 0.000 0.281 240 L C 0.679 177.390 176.870 -0.265 0.000 1.085 240 L CA -0.195 54.631 54.840 -0.025 0.000 0.813 240 L CB 0.850 42.931 42.059 0.037 0.000 1.157 240 L HN 0.553 nan 8.230 nan 0.000 0.436 241 M N 6.174 125.440 119.600 -0.557 0.000 2.922 241 M HA 0.222 4.683 4.480 -0.032 0.000 0.294 241 M C -0.733 175.374 176.300 -0.321 0.000 1.556 241 M CA -0.084 54.512 55.300 -1.172 0.000 1.568 241 M CB -0.283 31.945 32.600 -0.620 0.000 1.462 241 M HN 0.475 nan 8.290 nan 0.000 0.489 242 V N 0.773 120.540 119.914 -0.245 0.000 3.130 242 V HA 0.552 4.653 4.120 -0.032 0.000 0.310 242 V C -0.202 175.944 176.094 0.087 0.000 1.158 242 V CA -0.967 61.362 62.300 0.048 0.000 1.029 242 V CB 1.951 33.900 31.823 0.209 0.000 1.057 242 V HN 0.709 nan 8.190 nan 0.000 0.436 243 D N 2.050 122.521 120.400 0.120 0.000 2.701 243 D HA -0.165 4.456 4.640 -0.032 0.000 0.235 243 D C 0.357 176.493 176.300 -0.272 0.000 1.155 243 D CA 1.415 55.491 54.000 0.127 0.000 0.649 243 D CB -0.932 39.934 40.800 0.111 0.000 1.050 243 D HN 1.067 nan 8.370 nan 0.000 0.425 244 N N 0.430 118.907 118.700 -0.372 0.000 3.091 244 N HA 0.027 4.748 4.740 -0.032 0.000 0.301 244 N C -0.184 174.924 175.510 -0.670 0.000 1.325 244 N CA -0.480 51.948 53.050 -1.037 0.000 1.143 244 N CB -0.549 37.605 38.487 -0.555 0.000 1.450 244 N HN 0.446 nan 8.380 nan 0.000 0.542 245 W N -0.608 120.440 121.300 -0.420 0.000 2.785 245 W HA 0.503 5.142 4.660 -0.033 0.000 0.333 245 W C -0.580 176.061 176.519 0.202 0.000 1.062 245 W CA -1.075 56.273 57.345 0.004 0.000 1.233 245 W CB 0.707 30.193 29.460 0.044 0.000 1.413 245 W HN -0.146 nan 8.180 nan 0.000 0.489 246 R N 4.615 125.366 120.500 0.418 0.000 2.340 246 R HA 0.296 4.617 4.340 -0.032 0.000 0.300 246 R C -1.946 174.518 176.300 0.273 0.000 1.069 246 R CA -1.413 54.822 56.100 0.226 0.000 0.984 246 R CB 0.993 31.430 30.300 0.229 0.000 1.003 246 R HN 0.169 nan 8.270 nan 0.000 0.459 247 P HA -0.009 nan 4.420 nan 0.000 0.270 247 P C -0.879 176.468 177.300 0.078 0.000 1.223 247 P CA -0.170 63.070 63.100 0.233 0.000 0.785 247 P CB 0.507 32.283 31.700 0.127 0.000 0.923 248 A N 2.522 125.376 122.820 0.057 0.000 2.565 248 A HA 0.079 4.380 4.320 -0.032 0.000 0.237 248 A C 0.486 178.051 177.584 -0.032 0.000 1.053 248 A CA 0.369 52.391 52.037 -0.025 0.000 0.755 248 A CB -0.436 18.546 19.000 -0.030 0.000 0.980 248 A HN 0.459 nan 8.150 nan 0.000 0.506 249 Q N 0.861 120.630 119.800 -0.052 0.000 2.359 249 Q HA 0.493 4.814 4.340 -0.032 0.000 0.275 249 Q C -2.592 173.380 176.000 -0.046 0.000 1.082 249 Q CA -2.141 53.639 55.803 -0.038 0.000 0.849 249 Q CB 0.336 29.064 28.738 -0.017 0.000 1.377 249 Q HN 0.473 nan 8.270 nan 0.000 0.452 250 P HA -0.029 nan 4.420 nan 0.000 0.264 250 P C 0.583 177.862 177.300 -0.036 0.000 1.193 250 P CA -0.089 62.991 63.100 -0.034 0.000 0.763 250 P CB 0.495 32.182 31.700 -0.022 0.000 0.810 251 L N 4.190 125.381 121.223 -0.054 0.000 2.046 251 L HA -0.105 4.216 4.340 -0.032 0.000 0.208 251 L C 0.634 177.495 176.870 -0.015 0.000 1.077 251 L CA 1.617 56.419 54.840 -0.062 0.000 0.747 251 L CB -0.952 41.056 42.059 -0.085 0.000 0.896 251 L HN 0.435 nan 8.230 nan 0.000 0.432 252 K N 0.590 120.985 120.400 -0.008 0.000 3.181 252 K HA -0.292 4.009 4.320 -0.032 0.000 0.269 252 K C 0.658 177.268 176.600 0.016 0.000 1.097 252 K CA 0.626 56.918 56.287 0.007 0.000 0.783 252 K CB -2.031 30.480 32.500 0.018 0.000 1.267 252 K HN 0.778 nan 8.250 nan 0.000 0.484 253 N N -0.672 118.034 118.700 0.010 0.000 2.723 253 N HA -0.242 4.479 4.740 -0.032 0.000 0.203 253 N C -0.302 175.224 175.510 0.027 0.000 1.197 253 N CA 1.670 54.730 53.050 0.017 0.000 1.848 253 N CB -0.718 37.781 38.487 0.021 0.000 0.911 253 N HN 0.479 nan 8.380 nan 0.000 0.520 254 R N 2.133 122.656 120.500 0.039 0.000 2.644 254 R HA -0.062 4.259 4.340 -0.032 0.000 0.265 254 R C 0.452 176.782 176.300 0.050 0.000 0.985 254 R CA 1.359 57.498 56.100 0.064 0.000 1.097 254 R CB 0.071 30.429 30.300 0.096 0.000 0.931 254 R HN 0.537 nan 8.270 nan 0.000 0.419 255 Q N 2.462 122.306 119.800 0.073 0.000 2.316 255 Q HA 0.433 4.754 4.340 -0.032 0.000 0.264 255 Q C -0.795 175.269 176.000 0.106 0.000 0.987 255 Q CA -0.632 55.209 55.803 0.064 0.000 0.852 255 Q CB 1.358 30.128 28.738 0.053 0.000 1.287 255 Q HN 0.477 nan 8.270 nan 0.000 0.448 256 I N 2.506 123.126 120.570 0.083 0.000 2.365 256 I HA 0.300 4.451 4.170 -0.032 0.000 0.291 256 I C -0.153 176.054 176.117 0.150 0.000 1.004 256 I CA -0.611 60.776 61.300 0.145 0.000 1.311 256 I CB 1.117 39.149 38.000 0.053 0.000 1.401 256 I HN 0.523 nan 8.210 nan 0.000 0.491 257 K N 4.980 125.498 120.400 0.198 0.000 2.221 257 K HA 0.730 5.031 4.320 -0.032 0.000 0.258 257 K C -0.675 176.002 176.600 0.129 0.000 0.944 257 K CA -0.673 55.686 56.287 0.120 0.000 0.823 257 K CB 2.201 34.743 32.500 0.071 0.000 1.113 257 K HN 0.686 nan 8.250 nan 0.000 0.431 258 A N 0.956 123.751 122.820 -0.041 0.000 2.310 258 A HA 0.223 4.524 4.320 -0.032 0.000 0.299 258 A C 0.840 178.152 177.584 -0.453 0.000 1.147 258 A CA -0.474 51.317 52.037 -0.410 0.000 0.818 258 A CB 0.669 19.142 19.000 -0.878 0.000 1.096 258 A HN 0.804 nan 8.150 nan 0.000 0.495 259 S N 0.794 116.108 115.700 -0.643 0.000 2.593 259 S HA 0.293 4.744 4.470 -0.032 0.000 0.217 259 S C 0.194 174.780 174.600 -0.023 0.000 0.966 259 S CA 0.241 58.146 58.200 -0.492 0.000 0.914 259 S CB -0.838 61.660 63.200 -1.169 0.000 0.776 259 S HN 0.938 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.901 119.950 -0.082 0.000 2.286 260 F HA 0.000 4.508 4.527 -0.032 0.000 0.279 260 F CA 0.000 57.876 58.000 -0.206 0.000 1.383 260 F CB 0.000 38.845 39.000 -0.258 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574