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 1h9q_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELQLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.432 176.519 -0.145 0.000 1.175 5 W CA 0.000 57.278 57.345 -0.111 0.000 1.226 5 W CB 0.000 29.229 29.460 -0.386 0.000 1.126 6 G N 0.389 109.316 108.800 0.212 0.000 2.604 6 G HA2 0.489 4.412 3.960 -0.062 0.000 0.242 6 G HA3 0.489 4.412 3.960 -0.062 0.000 0.242 6 G C -1.982 172.856 174.900 -0.103 0.000 1.208 6 G CA -0.313 44.717 45.100 -0.118 0.000 0.912 6 G HN 0.499 nan 8.290 nan 0.000 0.502 7 Y N 0.687 120.972 120.300 -0.026 0.000 2.626 7 Y HA 0.450 4.956 4.550 -0.074 0.000 0.248 7 Y C 1.559 177.393 175.900 -0.111 0.000 1.147 7 Y CA -0.178 57.905 58.100 -0.029 0.000 1.219 7 Y CB 1.058 39.494 38.460 -0.041 0.000 1.279 7 Y HN 0.679 nan 8.280 nan 0.000 0.541 8 G N 0.083 108.868 108.800 -0.025 0.000 2.588 8 G HA2 0.126 4.049 3.960 -0.062 0.000 0.281 8 G HA3 0.126 4.049 3.960 -0.062 0.000 0.281 8 G C 0.891 175.748 174.900 -0.072 0.000 1.236 8 G CA -0.260 44.817 45.100 -0.039 0.000 0.969 8 G HN 0.045 nan 8.290 nan 0.000 0.504 9 K N -0.779 119.543 120.400 -0.129 0.000 2.074 9 K HA -0.141 4.142 4.320 -0.062 0.000 0.209 9 K C 1.978 178.360 176.600 -0.364 0.000 1.048 9 K CA 1.926 58.049 56.287 -0.273 0.000 0.926 9 K CB -0.422 31.834 32.500 -0.407 0.000 0.713 9 K HN 0.667 nan 8.250 nan 0.000 0.444 10 H N -1.531 117.491 119.070 -0.079 0.000 2.575 10 H HA 0.178 4.696 4.556 -0.064 0.000 0.267 10 H C 0.126 175.051 175.328 -0.672 0.000 0.966 10 H CA 0.638 56.509 56.048 -0.295 0.000 1.165 10 H CB 0.236 29.899 29.762 -0.164 0.000 1.433 10 H HN 0.347 nan 8.280 nan 0.000 0.544 11 N N -0.280 118.255 118.700 -0.275 0.000 2.240 11 N HA 0.104 4.807 4.740 -0.062 0.000 0.240 11 N C 0.677 176.263 175.510 0.125 0.000 1.277 11 N CA 0.114 53.090 53.050 -0.124 0.000 0.873 11 N CB -0.061 38.418 38.487 -0.014 0.000 1.222 11 N HN 0.150 nan 8.380 nan 0.000 0.507 12 G N 1.354 110.189 108.800 0.058 0.000 2.683 12 G HA2 0.226 4.149 3.960 -0.062 0.000 0.260 12 G HA3 0.226 4.149 3.960 -0.062 0.000 0.260 12 G C -1.487 173.090 174.900 -0.537 0.000 1.238 12 G CA -0.935 44.132 45.100 -0.055 0.000 0.934 12 G HN -0.021 nan 8.290 nan 0.000 0.534 13 P HA -0.086 nan 4.420 nan 0.000 0.221 13 P C 1.623 178.348 177.300 -0.958 0.000 1.145 13 P CA 1.282 63.164 63.100 -2.030 0.000 0.795 13 P CB 0.199 31.055 31.700 -1.407 0.000 0.775 14 E N -1.498 118.408 120.200 -0.491 0.000 2.482 14 E HA -0.162 4.151 4.350 -0.062 0.000 0.196 14 E C 1.198 177.689 176.600 -0.182 0.000 1.047 14 E CA 1.110 57.342 56.400 -0.280 0.000 0.869 14 E CB -1.025 28.507 29.700 -0.280 0.000 0.836 14 E HN 0.480 nan 8.360 nan 0.000 0.520 15 H N -1.265 117.729 119.070 -0.126 0.000 2.639 15 H HA 0.056 4.576 4.556 -0.060 0.000 0.267 15 H C 1.120 176.460 175.328 0.020 0.000 0.958 15 H CA 0.110 56.134 56.048 -0.040 0.000 1.221 15 H CB 0.027 29.808 29.762 0.032 0.000 1.446 15 H HN 0.145 nan 8.280 nan 0.000 0.512 16 W N 2.183 123.522 121.300 0.065 0.000 2.290 16 W HA -0.232 4.392 4.660 -0.059 0.000 0.318 16 W C 2.568 179.112 176.519 0.041 0.000 1.248 16 W CA 1.731 59.113 57.345 0.062 0.000 1.263 16 W CB -1.487 27.966 29.460 -0.012 0.000 1.147 16 W HN 0.573 nan 8.180 nan 0.000 0.494 17 H N -0.395 118.845 119.070 0.282 0.000 2.466 17 H HA -0.143 4.377 4.556 -0.061 0.000 0.297 17 H C 1.769 177.156 175.328 0.098 0.000 1.113 17 H CA 2.169 58.314 56.048 0.161 0.000 1.273 17 H CB -0.850 28.959 29.762 0.078 0.000 1.371 17 H HN 0.118 nan 8.280 nan 0.000 0.528 18 K N -0.107 119.982 120.400 -0.519 0.000 2.097 18 K HA -0.097 4.186 4.320 -0.062 0.000 0.205 18 K C 1.273 177.760 176.600 -0.189 0.000 1.050 18 K CA 1.423 57.529 56.287 -0.302 0.000 0.938 18 K CB 0.171 32.501 32.500 -0.283 0.000 0.718 18 K HN 0.464 nan 8.250 nan 0.000 0.442 19 D N -0.861 119.393 120.400 -0.244 0.000 2.355 19 D HA 0.046 4.649 4.640 -0.062 0.000 0.206 19 D C -0.434 175.305 176.300 -0.935 0.000 1.010 19 D CA 0.612 54.270 54.000 -0.571 0.000 0.875 19 D CB 0.541 40.927 40.800 -0.690 0.000 0.966 19 D HN 0.022 nan 8.370 nan 0.000 0.512 20 F N 0.037 119.969 119.950 -0.031 0.000 2.691 20 F HA 0.308 4.797 4.527 -0.063 0.000 0.371 20 F C -1.938 173.881 175.800 0.032 0.000 1.159 20 F CA -1.940 56.041 58.000 -0.031 0.000 1.174 20 F CB 1.924 40.862 39.000 -0.102 0.000 1.419 20 F HN -0.273 nan 8.300 nan 0.000 0.514 21 P HA -0.196 nan 4.420 nan 0.000 0.219 21 P C 2.013 179.387 177.300 0.123 0.000 1.146 21 P CA 1.010 64.180 63.100 0.118 0.000 0.808 21 P CB 0.345 32.083 31.700 0.063 0.000 0.779 22 I N -0.162 120.482 120.570 0.124 0.000 2.657 22 I HA -0.194 3.939 4.170 -0.062 0.000 0.261 22 I C 1.867 178.049 176.117 0.109 0.000 1.212 22 I CA 0.696 62.056 61.300 0.100 0.000 1.453 22 I CB -1.003 37.048 38.000 0.085 0.000 1.092 22 I HN -0.149 nan 8.210 nan 0.000 0.452 23 A N -0.278 122.634 122.820 0.153 0.000 2.084 23 A HA -0.211 4.072 4.320 -0.062 0.000 0.221 23 A C 2.078 179.726 177.584 0.107 0.000 1.161 23 A CA 1.521 53.654 52.037 0.160 0.000 0.653 23 A CB -0.537 18.616 19.000 0.254 0.000 0.802 23 A HN 0.505 nan 8.150 nan 0.000 0.457 24 K N -0.009 120.442 120.400 0.086 0.000 2.498 24 K HA 0.217 4.500 4.320 -0.062 0.000 0.207 24 K C 0.885 177.505 176.600 0.033 0.000 1.033 24 K CA 0.078 56.385 56.287 0.034 0.000 1.138 24 K CB 0.434 32.934 32.500 -0.000 0.000 0.860 24 K HN 0.404 nan 8.250 nan 0.000 0.490 25 G N 0.857 109.689 108.800 0.052 0.000 2.683 25 G HA2 -0.095 3.828 3.960 -0.062 0.000 0.260 25 G HA3 -0.095 3.828 3.960 -0.062 0.000 0.260 25 G C 0.459 175.386 174.900 0.045 0.000 1.238 25 G CA -0.163 44.967 45.100 0.050 0.000 0.934 25 G HN 0.145 nan 8.290 nan 0.000 0.534 26 E N -1.072 119.157 120.200 0.049 0.000 2.435 26 E HA 0.019 4.332 4.350 -0.062 0.000 0.195 26 E C 1.510 178.153 176.600 0.070 0.000 1.029 26 E CA 0.314 56.743 56.400 0.048 0.000 0.865 26 E CB 0.113 29.839 29.700 0.043 0.000 0.833 26 E HN 0.535 nan 8.360 nan 0.000 0.510 27 R N -0.091 120.465 120.500 0.093 0.000 2.638 27 R HA 0.284 4.587 4.340 -0.062 0.000 0.269 27 R C -0.581 175.822 176.300 0.172 0.000 1.393 27 R CA -0.591 55.594 56.100 0.141 0.000 1.531 27 R CB 0.286 30.678 30.300 0.155 0.000 1.327 27 R HN -0.155 nan 8.270 nan 0.000 0.709 28 Q N 0.898 120.779 119.800 0.135 0.000 2.260 28 Q HA 0.429 4.732 4.340 -0.062 0.000 0.242 28 Q C -0.464 175.621 176.000 0.142 0.000 0.932 28 Q CA -0.245 55.638 55.803 0.133 0.000 0.891 28 Q CB 2.164 30.951 28.738 0.081 0.000 1.222 28 Q HN 0.398 nan 8.270 nan 0.000 0.453 29 S N 1.903 117.688 115.700 0.142 0.000 2.599 29 S HA 0.655 5.088 4.470 -0.062 0.000 0.294 29 S C -2.384 172.178 174.600 -0.063 0.000 1.094 29 S CA -1.134 57.087 58.200 0.035 0.000 0.931 29 S CB 2.109 65.355 63.200 0.076 0.000 1.093 29 S HN 0.445 nan 8.310 nan 0.000 0.488 30 P HA 0.470 nan 4.420 nan 0.000 0.279 30 P C -0.862 176.203 177.300 -0.391 0.000 1.282 30 P CA -0.402 62.313 63.100 -0.641 0.000 0.788 30 P CB 0.555 31.702 31.700 -0.922 0.000 1.139 31 V N -4.192 115.457 119.914 -0.442 0.000 3.167 31 V HA 0.596 4.679 4.120 -0.062 0.000 0.310 31 V C -0.814 175.142 176.094 -0.229 0.000 1.207 31 V CA -1.053 61.058 62.300 -0.316 0.000 1.059 31 V CB 1.448 32.986 31.823 -0.475 0.000 1.079 31 V HN 0.448 nan 8.190 nan 0.000 0.446 32 D N 0.249 120.537 120.400 -0.186 0.000 2.210 32 D HA 0.520 5.123 4.640 -0.062 0.000 0.249 32 D C -0.541 175.647 176.300 -0.187 0.000 1.078 32 D CA -0.348 53.566 54.000 -0.143 0.000 0.875 32 D CB 1.197 41.926 40.800 -0.119 0.000 1.175 32 D HN 0.665 nan 8.370 nan 0.000 0.440 33 I N 2.927 123.372 120.570 -0.209 0.000 2.307 33 I HA 0.173 4.306 4.170 -0.062 0.000 0.289 33 I C -0.255 175.658 176.117 -0.339 0.000 1.021 33 I CA -0.630 60.458 61.300 -0.354 0.000 1.224 33 I CB 1.264 38.909 38.000 -0.592 0.000 1.376 33 I HN 0.404 nan 8.210 nan 0.000 0.470 34 D N 4.456 124.704 120.400 -0.254 0.000 2.393 34 D HA 0.056 4.659 4.640 -0.062 0.000 0.232 34 D C 1.575 177.765 176.300 -0.184 0.000 1.192 34 D CA -0.245 53.659 54.000 -0.160 0.000 0.882 34 D CB 0.997 41.752 40.800 -0.076 0.000 1.038 34 D HN 0.675 nan 8.370 nan 0.000 0.499 35 T N 1.052 115.469 114.554 -0.229 0.000 2.897 35 T HA -0.242 4.071 4.350 -0.062 0.000 0.271 35 T C 1.294 175.865 174.700 -0.214 0.000 1.084 35 T CA 1.089 63.069 62.100 -0.201 0.000 1.123 35 T CB -0.238 68.525 68.868 -0.176 0.000 0.865 35 T HN 0.513 nan 8.240 nan 0.000 0.496 36 H N -0.065 119.013 119.070 0.014 0.000 2.553 36 H HA 0.232 4.751 4.556 -0.062 0.000 0.265 36 H C 1.492 176.824 175.328 0.007 0.000 0.964 36 H CA 0.978 57.037 56.048 0.019 0.000 1.156 36 H CB 0.326 30.094 29.762 0.011 0.000 1.411 36 H HN 0.435 nan 8.280 nan 0.000 0.558 37 T N 0.016 114.611 114.554 0.068 0.000 2.985 37 T HA 0.261 4.574 4.350 -0.062 0.000 0.254 37 T C 1.032 175.743 174.700 0.018 0.000 1.021 37 T CA 0.009 62.131 62.100 0.037 0.000 0.957 37 T CB 0.300 69.177 68.868 0.015 0.000 1.047 37 T HN 0.293 nan 8.240 nan 0.000 0.511 38 A N 2.359 125.182 122.820 0.004 0.000 2.520 38 A HA 0.342 4.625 4.320 -0.062 0.000 0.245 38 A C 0.410 178.025 177.584 0.052 0.000 1.072 38 A CA 0.087 52.142 52.037 0.031 0.000 0.761 38 A CB 0.196 19.232 19.000 0.059 0.000 1.004 38 A HN 0.004 nan 8.150 nan 0.000 0.499 39 K N 2.170 122.602 120.400 0.053 0.000 2.276 39 K HA 0.114 4.397 4.320 -0.062 0.000 0.285 39 K C -0.896 175.719 176.600 0.025 0.000 1.062 39 K CA -0.117 56.195 56.287 0.041 0.000 0.918 39 K CB 0.710 33.224 32.500 0.025 0.000 1.055 39 K HN 0.674 nan 8.250 nan 0.000 0.477 40 Y N 3.227 123.477 120.300 -0.083 0.000 2.480 40 Y HA 0.033 4.546 4.550 -0.062 0.000 0.341 40 Y C -0.251 175.605 175.900 -0.074 0.000 1.031 40 Y CA -0.602 57.419 58.100 -0.132 0.000 1.295 40 Y CB 0.408 38.791 38.460 -0.128 0.000 1.162 40 Y HN 0.426 nan 8.280 nan 0.000 0.523 41 D N 9.429 129.434 120.400 -0.658 0.000 2.472 41 D HA 0.257 4.860 4.640 -0.062 0.000 0.234 41 D C -2.058 173.781 176.300 -0.768 0.000 1.088 41 D CA -2.532 51.145 54.000 -0.539 0.000 0.882 41 D CB 1.435 42.092 40.800 -0.239 0.000 1.037 41 D HN 0.404 nan 8.370 nan 0.000 0.520 42 P HA -0.086 nan 4.420 nan 0.000 0.236 42 P C 0.734 177.910 177.300 -0.207 0.000 1.172 42 P CA 0.454 63.247 63.100 -0.512 0.000 0.759 42 P CB 0.140 31.710 31.700 -0.216 0.000 0.843 43 S N -1.536 114.053 115.700 -0.185 0.000 2.556 43 S HA 0.109 4.542 4.470 -0.062 0.000 0.216 43 S C 0.808 175.375 174.600 -0.054 0.000 0.970 43 S CA -0.416 57.732 58.200 -0.087 0.000 0.912 43 S CB -0.790 62.371 63.200 -0.064 0.000 0.790 43 S HN 0.043 nan 8.310 nan 0.000 0.504 44 L N 2.605 123.785 121.223 -0.071 0.000 2.410 44 L HA 0.291 4.594 4.340 -0.062 0.000 0.273 44 L C 0.350 177.246 176.870 0.044 0.000 1.144 44 L CA -0.236 54.611 54.840 0.012 0.000 0.863 44 L CB 0.632 42.706 42.059 0.025 0.000 1.140 44 L HN 0.159 nan 8.230 nan 0.000 0.463 45 K N 4.142 124.582 120.400 0.067 0.000 2.126 45 K HA 0.351 4.633 4.320 -0.062 0.000 0.257 45 K C -2.250 174.413 176.600 0.105 0.000 1.007 45 K CA -1.598 54.723 56.287 0.057 0.000 0.928 45 K CB 0.288 32.804 32.500 0.027 0.000 1.013 45 K HN 0.277 nan 8.250 nan 0.000 0.473 46 P HA 0.037 nan 4.420 nan 0.000 0.273 46 P C -0.575 176.753 177.300 0.046 0.000 1.250 46 P CA -0.208 62.952 63.100 0.100 0.000 0.793 46 P CB 0.482 32.209 31.700 0.045 0.000 1.011 47 L N 0.463 121.698 121.223 0.019 0.000 2.418 47 L HA 0.266 4.569 4.340 -0.062 0.000 0.265 47 L C 0.216 177.010 176.870 -0.126 0.000 1.143 47 L CA 0.149 54.915 54.840 -0.125 0.000 0.809 47 L CB 0.740 42.672 42.059 -0.212 0.000 1.124 47 L HN 0.317 nan 8.230 nan 0.000 0.456 48 S N 1.738 117.338 115.700 -0.166 0.000 2.669 48 S HA 0.418 4.851 4.470 -0.062 0.000 0.315 48 S C -0.560 173.900 174.600 -0.233 0.000 1.106 48 S CA -0.547 57.557 58.200 -0.160 0.000 1.107 48 S CB 1.365 64.494 63.200 -0.118 0.000 0.990 48 S HN 0.245 nan 8.310 nan 0.000 0.471 49 V N 3.218 122.957 119.914 -0.291 0.000 2.347 49 V HA 0.442 4.525 4.120 -0.062 0.000 0.280 49 V C -0.062 175.792 176.094 -0.400 0.000 1.021 49 V CA -0.561 61.443 62.300 -0.492 0.000 0.847 49 V CB 1.360 32.791 31.823 -0.654 0.000 0.990 49 V HN 0.814 nan 8.190 nan 0.000 0.444 50 S N 4.932 120.451 115.700 -0.302 0.000 2.328 50 S HA 0.422 4.855 4.470 -0.062 0.000 0.204 50 S C -0.251 174.396 174.600 0.078 0.000 1.475 50 S CA -0.399 57.739 58.200 -0.103 0.000 1.148 50 S CB 0.071 63.244 63.200 -0.045 0.000 1.077 50 S HN 0.654 nan 8.310 nan 0.000 0.479 51 Y N 1.457 121.735 120.300 -0.036 0.000 2.524 51 Y HA 0.113 4.627 4.550 -0.059 0.000 0.266 51 Y C 1.483 177.376 175.900 -0.013 0.000 1.180 51 Y CA -1.560 56.520 58.100 -0.032 0.000 1.244 51 Y CB -0.869 37.567 38.460 -0.040 0.000 1.125 51 Y HN 0.603 nan 8.280 nan 0.000 0.524 52 D N -0.900 119.577 120.400 0.128 0.000 2.144 52 D HA -0.173 4.430 4.640 -0.062 0.000 0.199 52 D C 1.246 177.586 176.300 0.066 0.000 0.984 52 D CA 1.189 55.233 54.000 0.074 0.000 0.834 52 D CB -0.083 40.740 40.800 0.037 0.000 0.955 52 D HN 0.025 nan 8.370 nan 0.000 0.465 53 Q N 0.273 120.114 119.800 0.069 0.000 2.247 53 Q HA 0.323 4.626 4.340 -0.062 0.000 0.205 53 Q C -0.085 175.963 176.000 0.079 0.000 0.896 53 Q CA -0.027 55.812 55.803 0.060 0.000 0.950 53 Q CB 0.497 29.262 28.738 0.046 0.000 1.054 53 Q HN 0.436 nan 8.270 nan 0.000 0.482 54 A N 1.230 124.110 122.820 0.099 0.000 2.548 54 A HA 0.187 4.470 4.320 -0.062 0.000 0.247 54 A C 0.112 177.818 177.584 0.203 0.000 1.067 54 A CA 0.377 52.499 52.037 0.142 0.000 0.757 54 A CB 0.107 19.169 19.000 0.103 0.000 0.996 54 A HN 0.100 nan 8.150 nan 0.000 0.504 55 T N 2.941 117.642 114.554 0.245 0.000 2.947 55 T HA 0.404 4.717 4.350 -0.062 0.000 0.337 55 T C 0.449 175.244 174.700 0.158 0.000 1.139 55 T CA 0.022 62.225 62.100 0.171 0.000 0.992 55 T CB 0.261 69.192 68.868 0.105 0.000 1.043 55 T HN 0.927 nan 8.240 nan 0.000 0.498 56 S N 3.278 118.997 115.700 0.032 0.000 2.580 56 S HA 0.444 4.877 4.470 -0.062 0.000 0.274 56 S C 0.714 175.201 174.600 -0.188 0.000 1.329 56 S CA -0.682 57.292 58.200 -0.378 0.000 1.036 56 S CB 0.612 63.641 63.200 -0.285 0.000 0.919 56 S HN 0.608 nan 8.310 nan 0.000 0.515 57 L N 1.241 122.332 121.223 -0.220 0.000 2.758 57 L HA 0.515 4.818 4.340 -0.062 0.000 0.234 57 L C 1.078 177.918 176.870 -0.050 0.000 1.049 57 L CA -0.116 54.668 54.840 -0.094 0.000 0.908 57 L CB 0.277 42.295 42.059 -0.069 0.000 1.362 57 L HN 0.741 nan 8.230 nan 0.000 0.499 58 R N -0.086 120.366 120.500 -0.080 0.000 2.690 58 R HA 0.531 4.834 4.340 -0.062 0.000 0.269 58 R C -2.127 174.097 176.300 -0.126 0.000 1.037 58 R CA -0.568 55.507 56.100 -0.042 0.000 0.877 58 R CB 2.556 32.821 30.300 -0.058 0.000 1.255 58 R HN -0.051 nan 8.270 nan 0.000 0.467 59 I N 3.777 124.262 120.570 -0.143 0.000 2.498 59 I HA 0.493 4.626 4.170 -0.062 0.000 0.290 59 I C -1.728 174.296 176.117 -0.154 0.000 1.032 59 I CA -1.067 60.072 61.300 -0.269 0.000 1.073 59 I CB 1.750 39.419 38.000 -0.552 0.000 1.251 59 I HN 0.593 nan 8.210 nan 0.000 0.426 60 L N 7.973 129.134 121.223 -0.104 0.000 2.431 60 L HA 0.545 4.848 4.340 -0.062 0.000 0.266 60 L C -1.378 175.491 176.870 -0.001 0.000 0.978 60 L CA -0.318 54.488 54.840 -0.056 0.000 0.822 60 L CB 1.840 43.867 42.059 -0.054 0.000 1.310 60 L HN 0.574 nan 8.230 nan 0.000 0.409 61 N N 2.700 121.397 118.700 -0.006 0.000 2.437 61 N HA 0.173 4.876 4.740 -0.062 0.000 0.243 61 N C -0.367 175.127 175.510 -0.026 0.000 1.041 61 N CA -0.240 52.825 53.050 0.026 0.000 0.940 61 N CB 0.661 39.153 38.487 0.008 0.000 1.133 61 N HN 0.807 nan 8.380 nan 0.000 0.506 62 N N 2.984 121.658 118.700 -0.042 0.000 2.276 62 N HA 0.165 4.868 4.740 -0.062 0.000 0.212 62 N C 1.069 176.353 175.510 -0.377 0.000 1.127 62 N CA 0.202 53.176 53.050 -0.127 0.000 0.834 62 N CB 0.051 38.510 38.487 -0.047 0.000 1.014 62 N HN 0.637 nan 8.380 nan 0.000 0.491 63 G N -0.134 108.504 108.800 -0.271 0.000 2.267 63 G HA2 -0.373 3.550 3.960 -0.062 0.000 0.257 63 G HA3 -0.373 3.550 3.960 -0.062 0.000 0.257 63 G C 0.662 175.420 174.900 -0.237 0.000 0.998 63 G CA 0.780 45.684 45.100 -0.325 0.000 0.620 63 G HN 0.658 nan 8.290 nan 0.000 0.529 64 H N -0.218 118.953 119.070 0.170 0.000 3.205 64 H HA 0.702 5.267 4.556 0.014 0.000 0.252 64 H C 1.050 176.507 175.328 0.214 0.000 1.015 64 H CA 0.793 57.019 56.048 0.297 0.000 1.192 64 H CB 0.831 30.730 29.762 0.227 0.000 1.474 64 H HN 1.114 nan 8.280 nan 0.000 0.484 65 A N 0.646 123.558 122.820 0.154 0.000 2.438 65 A HA 0.462 4.745 4.320 -0.062 0.000 0.301 65 A C -1.881 175.777 177.584 0.123 0.000 1.101 65 A CA -0.905 51.178 52.037 0.076 0.000 0.621 65 A CB 0.262 19.222 19.000 -0.066 0.000 1.350 65 A HN 0.193 nan 8.150 nan 0.000 0.496 66 F N 0.392 120.433 119.950 0.151 0.000 2.458 66 F HA 0.743 5.220 4.527 -0.083 0.000 0.336 66 F C -0.342 175.450 175.800 -0.013 0.000 1.114 66 F CA -0.904 57.100 58.000 0.007 0.000 0.987 66 F CB 1.218 40.169 39.000 -0.081 0.000 1.130 66 F HN 0.477 nan 8.300 nan 0.000 0.458 67 N N 2.434 121.160 118.700 0.043 0.000 2.400 67 N HA 0.502 5.205 4.740 -0.062 0.000 0.288 67 N C -1.573 173.822 175.510 -0.192 0.000 1.024 67 N CA -0.814 52.189 53.050 -0.078 0.000 0.894 67 N CB 2.533 40.974 38.487 -0.077 0.000 1.173 67 N HN 0.438 nan 8.380 nan 0.000 0.487 68 V N 2.815 122.466 119.914 -0.439 0.000 2.350 68 V HA 0.185 4.268 4.120 -0.062 0.000 0.276 68 V C -0.062 175.723 176.094 -0.516 0.000 1.028 68 V CA -0.462 61.447 62.300 -0.651 0.000 0.860 68 V CB 0.957 32.049 31.823 -1.217 0.000 0.990 68 V HN 0.627 nan 8.190 nan 0.000 0.453 69 E N 4.290 124.258 120.200 -0.386 0.000 2.231 69 E HA 0.592 4.905 4.350 -0.062 0.000 0.277 69 E C -1.348 175.020 176.600 -0.386 0.000 0.999 69 E CA -0.402 55.859 56.400 -0.232 0.000 0.827 69 E CB 1.747 31.367 29.700 -0.133 0.000 1.101 69 E HN 0.480 nan 8.360 nan 0.000 0.393 70 F N 0.639 120.555 119.950 -0.057 0.000 2.538 70 F HA 0.150 4.641 4.527 -0.061 0.000 0.325 70 F C 0.586 176.391 175.800 0.007 0.000 1.066 70 F CA -0.992 57.000 58.000 -0.014 0.000 0.946 70 F CB 1.161 40.144 39.000 -0.029 0.000 1.199 70 F HN 0.316 nan 8.300 nan 0.000 0.473 71 D N 2.346 122.860 120.400 0.191 0.000 2.346 71 D HA -0.011 4.592 4.640 -0.062 0.000 0.260 71 D C -0.235 176.159 176.300 0.155 0.000 1.252 71 D CA 0.142 54.224 54.000 0.136 0.000 0.895 71 D CB 0.670 41.530 40.800 0.100 0.000 1.097 71 D HN 0.650 nan 8.370 nan 0.000 0.489 72 D N 1.466 121.969 120.400 0.172 0.000 2.463 72 D HA -0.079 4.524 4.640 -0.062 0.000 0.224 72 D C 1.104 177.523 176.300 0.197 0.000 1.174 72 D CA -0.272 53.837 54.000 0.181 0.000 0.829 72 D CB -0.064 40.922 40.800 0.310 0.000 0.993 72 D HN 0.217 nan 8.370 nan 0.000 0.497 73 S N -1.134 114.656 115.700 0.150 0.000 2.561 73 S HA 0.018 4.451 4.470 -0.062 0.000 0.225 73 S C 0.690 175.347 174.600 0.095 0.000 0.977 73 S CA 0.074 58.356 58.200 0.137 0.000 0.926 73 S CB -0.083 63.179 63.200 0.103 0.000 0.769 73 S HN 0.315 nan 8.310 nan 0.000 0.533 74 Q N -0.319 119.518 119.800 0.061 0.000 2.534 74 Q HA 0.299 4.601 4.340 -0.062 0.000 0.290 74 Q C -1.879 174.116 176.000 -0.008 0.000 0.991 74 Q CA -0.903 54.916 55.803 0.027 0.000 0.783 74 Q CB 1.080 29.836 28.738 0.030 0.000 1.470 74 Q HN 0.006 nan 8.270 nan 0.000 0.406 75 D N 1.569 121.954 120.400 -0.025 0.000 2.745 75 D HA 0.036 4.639 4.640 -0.062 0.000 0.229 75 D C 0.271 176.565 176.300 -0.010 0.000 1.088 75 D CA 0.583 54.558 54.000 -0.042 0.000 1.054 75 D CB 0.259 41.031 40.800 -0.047 0.000 1.132 75 D HN 0.279 nan 8.370 nan 0.000 0.464 76 K N 0.234 120.638 120.400 0.006 0.000 2.029 76 K HA 0.145 4.428 4.320 -0.062 0.000 0.205 76 K C 0.817 177.447 176.600 0.051 0.000 1.042 76 K CA 0.518 56.825 56.287 0.033 0.000 0.949 76 K CB 0.387 32.918 32.500 0.051 0.000 0.740 76 K HN 0.102 nan 8.250 nan 0.000 0.442 77 A N 2.073 124.920 122.820 0.045 0.000 2.277 77 A HA 0.469 4.752 4.320 -0.062 0.000 0.318 77 A C -0.372 177.299 177.584 0.144 0.000 1.339 77 A CA -0.659 51.444 52.037 0.111 0.000 0.875 77 A CB 0.463 19.414 19.000 -0.082 0.000 1.158 77 A HN 0.093 nan 8.150 nan 0.000 0.514 78 V N 0.726 120.740 119.914 0.165 0.000 3.126 78 V HA 0.942 5.025 4.120 -0.062 0.000 0.314 78 V C -1.051 175.061 176.094 0.030 0.000 1.138 78 V CA -1.033 61.327 62.300 0.099 0.000 1.034 78 V CB 1.773 33.595 31.823 -0.002 0.000 1.075 78 V HN 0.941 nan 8.190 nan 0.000 0.442 79 L N 2.184 123.368 121.223 -0.065 0.000 2.408 79 L HA 0.937 5.240 4.340 -0.062 0.000 0.268 79 L C -0.567 176.215 176.870 -0.147 0.000 0.986 79 L CA -0.034 54.663 54.840 -0.238 0.000 0.820 79 L CB 1.773 43.480 42.059 -0.586 0.000 1.303 79 L HN 1.182 nan 8.230 nan 0.000 0.411 80 K N 2.777 123.081 120.400 -0.161 0.000 2.614 80 K HA 0.921 5.204 4.320 -0.062 0.000 0.293 80 K C -0.170 176.357 176.600 -0.122 0.000 1.045 80 K CA -0.493 55.741 56.287 -0.089 0.000 0.880 80 K CB 0.652 33.129 32.500 -0.039 0.000 1.552 80 K HN 1.248 nan 8.250 nan 0.000 0.404 81 G N -0.551 108.202 108.800 -0.079 0.000 2.642 81 G HA2 0.197 4.120 3.960 -0.062 0.000 0.231 81 G HA3 0.197 4.120 3.960 -0.062 0.000 0.231 81 G C 0.637 175.476 174.900 -0.103 0.000 1.338 81 G CA 0.549 45.606 45.100 -0.072 0.000 0.883 81 G HN 2.035 nan 8.290 nan 0.000 0.570 82 G N -0.952 107.810 108.800 -0.063 0.000 2.556 82 G HA2 -0.041 3.882 3.960 -0.062 0.000 0.283 82 G HA3 -0.041 3.882 3.960 -0.062 0.000 0.283 82 G C -0.417 174.482 174.900 -0.002 0.000 1.177 82 G CA 1.652 46.719 45.100 -0.055 0.000 0.978 82 G HN 1.621 nan 8.290 nan 0.000 0.554 83 P HA 0.304 nan 4.420 nan 0.000 0.267 83 P C 0.777 178.054 177.300 -0.039 0.000 1.289 83 P CA 0.112 63.211 63.100 -0.001 0.000 0.866 83 P CB 0.135 31.849 31.700 0.023 0.000 1.309 84 L N 0.055 121.224 121.223 -0.091 0.000 2.439 84 L HA 0.413 4.716 4.340 -0.062 0.000 0.259 84 L C 0.063 176.959 176.870 0.043 0.000 1.129 84 L CA -0.219 54.591 54.840 -0.050 0.000 0.803 84 L CB 0.254 42.207 42.059 -0.176 0.000 1.161 84 L HN -0.245 nan 8.230 nan 0.000 0.462 85 D N -0.001 120.481 120.400 0.138 0.000 2.629 85 D HA 0.608 5.211 4.640 -0.062 0.000 0.250 85 D C -0.094 176.276 176.300 0.116 0.000 1.126 85 D CA 0.505 54.561 54.000 0.094 0.000 0.852 85 D CB 1.848 42.687 40.800 0.065 0.000 1.335 85 D HN 0.824 nan 8.370 nan 0.000 0.518 86 G N 1.370 110.193 108.800 0.039 0.000 2.710 86 G HA2 -0.106 3.817 3.960 -0.062 0.000 0.668 86 G HA3 -0.106 3.817 3.960 -0.062 0.000 0.668 86 G C -0.558 174.345 174.900 0.004 0.000 1.320 86 G CA -0.841 44.237 45.100 -0.037 0.000 0.860 86 G HN 0.464 nan 8.290 nan 0.000 0.538 87 T N 1.046 115.536 114.554 -0.106 0.000 2.767 87 T HA 0.594 4.907 4.350 -0.062 0.000 0.284 87 T C -0.871 173.723 174.700 -0.177 0.000 0.973 87 T CA 0.082 62.140 62.100 -0.071 0.000 0.996 87 T CB 0.942 69.747 68.868 -0.105 0.000 0.927 87 T HN 0.471 nan 8.240 nan 0.000 0.456 88 Y N 1.913 122.123 120.300 -0.149 0.000 2.335 88 Y HA 0.466 4.978 4.550 -0.063 0.000 0.338 88 Y C 0.727 176.525 175.900 -0.170 0.000 0.977 88 Y CA -1.033 56.977 58.100 -0.149 0.000 1.114 88 Y CB 1.114 39.512 38.460 -0.103 0.000 1.182 88 Y HN 0.402 nan 8.280 nan 0.000 0.463 89 R N 2.970 123.301 120.500 -0.281 0.000 2.297 89 R HA 0.398 4.701 4.340 -0.062 0.000 0.308 89 R C -0.973 175.213 176.300 -0.190 0.000 1.029 89 R CA -0.958 54.928 56.100 -0.356 0.000 0.929 89 R CB 0.672 30.464 30.300 -0.847 0.000 1.046 89 R HN 0.694 nan 8.270 nan 0.000 0.461 90 L N 5.399 126.579 121.223 -0.073 0.000 2.410 90 L HA 0.147 4.450 4.340 -0.062 0.000 0.273 90 L C 0.463 177.234 176.870 -0.166 0.000 1.152 90 L CA 0.779 55.442 54.840 -0.295 0.000 0.855 90 L CB 0.867 42.621 42.059 -0.508 0.000 1.129 90 L HN 0.845 nan 8.230 nan 0.000 0.463 91 I N 2.338 122.855 120.570 -0.088 0.000 4.244 91 I HA 0.219 4.352 4.170 -0.062 0.000 0.318 91 I C -0.460 175.727 176.117 0.115 0.000 1.282 91 I CA 0.030 61.377 61.300 0.078 0.000 1.276 91 I CB 0.230 38.304 38.000 0.124 0.000 1.183 91 I HN 0.898 nan 8.210 nan 0.000 0.431 92 Q N 0.465 120.304 119.800 0.063 0.000 2.848 92 Q HA 0.366 4.669 4.340 -0.062 0.000 0.288 92 Q C -1.335 174.735 176.000 0.118 0.000 0.907 92 Q CA -0.828 55.058 55.803 0.138 0.000 0.792 92 Q CB 1.053 29.802 28.738 0.017 0.000 1.534 92 Q HN 0.147 nan 8.270 nan 0.000 0.419 93 F N -1.295 118.715 119.950 0.100 0.000 2.613 93 F HA 0.949 5.443 4.527 -0.055 0.000 0.314 93 F C -0.907 174.813 175.800 -0.133 0.000 1.075 93 F CA -0.538 57.401 58.000 -0.102 0.000 0.945 93 F CB 1.931 40.830 39.000 -0.167 0.000 1.310 93 F HN 0.929 nan 8.300 nan 0.000 0.467 94 H N -0.804 118.261 119.070 -0.008 0.000 2.902 94 H HA 0.624 5.147 4.556 -0.055 0.000 0.297 94 H C -2.297 172.779 175.328 -0.420 0.000 1.406 94 H CA -1.110 54.779 56.048 -0.265 0.000 1.134 94 H CB 1.581 31.219 29.762 -0.206 0.000 1.833 94 H HN 0.667 nan 8.280 nan 0.000 0.527 95 F N -0.399 119.478 119.950 -0.121 0.000 2.631 95 F HA 0.526 5.012 4.527 -0.069 0.000 0.328 95 F C 0.023 175.801 175.800 -0.036 0.000 1.067 95 F CA -0.717 57.309 58.000 0.044 0.000 0.969 95 F CB 1.803 40.904 39.000 0.168 0.000 1.332 95 F HN 0.412 nan 8.300 nan 0.000 0.490 96 H N -0.014 119.456 119.070 0.666 0.000 2.689 96 H HA 0.324 4.845 4.556 -0.058 0.000 0.346 96 H C -1.577 174.090 175.328 0.565 0.000 1.037 96 H CA -0.933 55.360 56.048 0.408 0.000 1.234 96 H CB 1.943 31.934 29.762 0.382 0.000 1.572 96 H HN 0.805 nan 8.280 nan 0.000 0.524 97 W N 1.852 123.398 121.300 0.411 0.000 3.047 97 W HA 0.716 5.328 4.660 -0.080 0.000 0.341 97 W C -0.616 176.108 176.519 0.342 0.000 1.225 97 W CA -1.370 56.180 57.345 0.341 0.000 1.150 97 W CB 0.523 30.205 29.460 0.371 0.000 1.470 97 W HN 0.665 nan 8.180 nan 0.000 0.578 98 G N -0.209 108.848 108.800 0.430 0.000 2.552 98 G HA2 0.418 4.341 3.960 -0.062 0.000 0.318 98 G HA3 0.418 4.341 3.960 -0.062 0.000 0.318 98 G C 0.176 175.295 174.900 0.364 0.000 1.240 98 G CA -0.438 44.870 45.100 0.345 0.000 1.002 98 G HN 0.900 nan 8.290 nan 0.000 0.493 99 S N -1.427 114.447 115.700 0.290 0.000 2.548 99 S HA 0.345 4.778 4.470 -0.062 0.000 0.215 99 S C 0.570 175.276 174.600 0.175 0.000 0.976 99 S CA -0.045 58.296 58.200 0.235 0.000 0.908 99 S CB -0.304 63.017 63.200 0.201 0.000 0.781 99 S HN 0.316 nan 8.310 nan 0.000 0.519 100 L N 0.209 121.527 121.223 0.159 0.000 2.409 100 L HA 0.474 4.777 4.340 -0.062 0.000 0.255 100 L C -0.198 176.721 176.870 0.082 0.000 1.027 100 L CA -0.901 54.000 54.840 0.102 0.000 0.834 100 L CB 1.462 43.570 42.059 0.082 0.000 1.426 100 L HN -0.196 nan 8.230 nan 0.000 0.411 101 D N 0.809 121.238 120.400 0.049 0.000 2.310 101 D HA -0.059 4.544 4.640 -0.062 0.000 0.212 101 D C 1.680 177.981 176.300 0.002 0.000 0.965 101 D CA 1.217 55.236 54.000 0.032 0.000 0.879 101 D CB 0.137 40.947 40.800 0.018 0.000 0.921 101 D HN 0.799 nan 8.370 nan 0.000 0.510 102 G N -0.027 108.764 108.800 -0.015 0.000 2.920 102 G HA2 -0.044 3.879 3.960 -0.062 0.000 0.208 102 G HA3 -0.044 3.879 3.960 -0.062 0.000 0.208 102 G C 0.505 175.336 174.900 -0.115 0.000 1.159 102 G CA 0.056 45.119 45.100 -0.062 0.000 0.784 102 G HN 0.360 nan 8.290 nan 0.000 0.535 103 Q N -3.231 116.501 119.800 -0.113 0.000 2.511 103 Q HA 0.621 4.924 4.340 -0.062 0.000 0.289 103 Q C 0.049 175.879 176.000 -0.285 0.000 1.021 103 Q CA -0.557 55.068 55.803 -0.297 0.000 0.785 103 Q CB 1.702 30.275 28.738 -0.275 0.000 1.472 103 Q HN 0.285 nan 8.270 nan 0.000 0.411 104 G N 0.570 108.979 108.800 -0.652 0.000 3.511 104 G HA2 -0.143 3.780 3.960 -0.062 0.000 0.218 104 G HA3 -0.143 3.780 3.960 -0.062 0.000 0.218 104 G C 0.107 174.905 174.900 -0.169 0.000 1.001 104 G CA 0.115 45.013 45.100 -0.336 0.000 0.877 104 G HN 1.066 nan 8.290 nan 0.000 0.450 105 S N 0.438 116.085 115.700 -0.088 0.000 2.600 105 S HA 0.582 5.015 4.470 -0.062 0.000 0.265 105 S C 0.840 175.506 174.600 0.109 0.000 1.325 105 S CA 0.660 58.978 58.200 0.196 0.000 1.002 105 S CB 1.977 65.425 63.200 0.414 0.000 0.921 105 S HN 0.363 nan 8.310 nan 0.000 0.554 106 E N 0.529 120.874 120.200 0.242 0.000 2.094 106 E HA 0.058 4.371 4.350 -0.062 0.000 0.193 106 E C -0.042 176.543 176.600 -0.025 0.000 0.950 106 E CA 0.381 56.844 56.400 0.105 0.000 0.842 106 E CB -0.261 29.421 29.700 -0.031 0.000 0.816 106 E HN 0.765 nan 8.360 nan 0.000 0.465 107 H N 0.687 119.860 119.070 0.172 0.000 2.671 107 H HA 0.162 4.680 4.556 -0.063 0.000 0.372 107 H C 0.107 175.594 175.328 0.265 0.000 1.227 107 H CA 0.592 56.756 56.048 0.192 0.000 1.426 107 H CB 0.842 30.761 29.762 0.262 0.000 1.480 107 H HN 0.057 nan 8.280 nan 0.000 0.611 108 T N -1.633 113.034 114.554 0.190 0.000 2.883 108 T HA 0.590 4.903 4.350 -0.062 0.000 0.301 108 T C -1.133 173.535 174.700 -0.053 0.000 1.158 108 T CA -1.022 61.072 62.100 -0.009 0.000 1.007 108 T CB 1.020 69.836 68.868 -0.086 0.000 1.186 108 T HN 0.291 nan 8.240 nan 0.000 0.499 109 V N 2.308 122.136 119.914 -0.143 0.000 2.378 109 V HA 0.393 4.476 4.120 -0.062 0.000 0.288 109 V C -0.432 175.577 176.094 -0.142 0.000 1.016 109 V CA -0.609 61.597 62.300 -0.156 0.000 0.840 109 V CB 0.956 32.738 31.823 -0.068 0.000 0.994 109 V HN 1.132 nan 8.190 nan 0.000 0.431 110 D N 4.932 125.249 120.400 -0.138 0.000 2.701 110 D HA -0.183 4.420 4.640 -0.062 0.000 0.235 110 D C 1.075 177.320 176.300 -0.091 0.000 1.155 110 D CA 0.957 54.905 54.000 -0.087 0.000 0.649 110 D CB -0.446 40.327 40.800 -0.045 0.000 1.050 110 D HN 0.829 nan 8.370 nan 0.000 0.425 111 K N -2.678 117.658 120.400 -0.107 0.000 3.610 111 K HA -0.265 4.018 4.320 -0.062 0.000 0.283 111 K C 0.600 177.110 176.600 -0.150 0.000 1.210 111 K CA 1.484 57.707 56.287 -0.107 0.000 1.026 111 K CB -1.404 31.049 32.500 -0.079 0.000 1.295 111 K HN 0.601 nan 8.250 nan 0.000 0.468 112 K N 2.725 123.006 120.400 -0.198 0.000 2.383 112 K HA 0.109 4.392 4.320 -0.062 0.000 0.286 112 K C -0.356 176.004 176.600 -0.401 0.000 1.051 112 K CA 0.163 56.264 56.287 -0.310 0.000 0.974 112 K CB 0.479 32.751 32.500 -0.380 0.000 0.968 112 K HN 0.007 nan 8.250 nan 0.000 0.475 113 K N 3.282 123.459 120.400 -0.372 0.000 2.118 113 K HA 0.205 4.488 4.320 -0.062 0.000 0.267 113 K C -0.855 175.493 176.600 -0.419 0.000 0.991 113 K CA -0.601 55.485 56.287 -0.334 0.000 0.916 113 K CB 0.830 33.139 32.500 -0.319 0.000 1.041 113 K HN 0.395 nan 8.250 nan 0.000 0.455 114 Y N -0.585 119.603 120.300 -0.188 0.000 2.602 114 Y HA 0.257 4.770 4.550 -0.063 0.000 0.330 114 Y C 1.154 177.042 175.900 -0.021 0.000 1.114 114 Y CA -0.448 57.599 58.100 -0.089 0.000 1.182 114 Y CB 1.447 39.886 38.460 -0.034 0.000 1.305 114 Y HN 0.728 nan 8.280 nan 0.000 0.502 115 A N 0.842 123.800 122.820 0.231 0.000 2.067 115 A HA 0.395 4.678 4.320 -0.062 0.000 0.219 115 A C 0.641 178.375 177.584 0.251 0.000 1.158 115 A CA 1.583 53.721 52.037 0.168 0.000 0.661 115 A CB -0.554 18.523 19.000 0.129 0.000 0.801 115 A HN 0.841 nan 8.150 nan 0.000 0.452 116 A N -1.752 121.271 122.820 0.339 0.000 2.522 116 A HA 0.603 4.886 4.320 -0.062 0.000 0.291 116 A C -1.070 176.818 177.584 0.506 0.000 1.039 116 A CA -0.193 52.121 52.037 0.461 0.000 0.643 116 A CB 0.416 19.728 19.000 0.519 0.000 1.310 116 A HN 0.236 nan 8.150 nan 0.000 0.436 117 E N 0.280 120.826 120.200 0.577 0.000 2.263 117 E HA 0.531 4.843 4.350 -0.062 0.000 0.268 117 E C -1.881 174.985 176.600 0.444 0.000 0.884 117 E CA -0.699 55.990 56.400 0.483 0.000 0.766 117 E CB 1.653 31.631 29.700 0.463 0.000 1.196 117 E HN 0.792 nan 8.360 nan 0.000 0.416 118 L N 3.738 125.107 121.223 0.242 0.000 2.292 118 L HA 0.360 4.663 4.340 -0.062 0.000 0.284 118 L C -1.114 175.686 176.870 -0.116 0.000 1.065 118 L CA 0.193 54.970 54.840 -0.106 0.000 0.806 118 L CB 1.220 43.188 42.059 -0.151 0.000 1.175 118 L HN 0.564 nan 8.230 nan 0.000 0.431 119 Q N 5.461 125.107 119.800 -0.256 0.000 2.327 119 Q HA 0.505 4.808 4.340 -0.062 0.000 0.270 119 Q C -1.469 174.404 176.000 -0.211 0.000 1.022 119 Q CA -0.585 55.127 55.803 -0.151 0.000 0.773 119 Q CB 2.102 30.802 28.738 -0.064 0.000 1.251 119 Q HN 0.558 nan 8.270 nan 0.000 0.457 120 L N 2.848 124.019 121.223 -0.086 0.000 2.265 120 L HA 0.374 4.677 4.340 -0.062 0.000 0.289 120 L C -0.576 176.227 176.870 -0.111 0.000 1.033 120 L CA -0.578 54.218 54.840 -0.073 0.000 0.814 120 L CB 1.322 43.376 42.059 -0.009 0.000 1.203 120 L HN 0.319 nan 8.230 nan 0.000 0.423 121 V N 3.026 122.848 119.914 -0.154 0.000 2.406 121 V HA 0.347 4.430 4.120 -0.062 0.000 0.272 121 V C -0.481 175.507 176.094 -0.177 0.000 1.043 121 V CA -0.607 61.661 62.300 -0.054 0.000 0.915 121 V CB 0.593 32.473 31.823 0.095 0.000 0.988 121 V HN 0.649 nan 8.190 nan 0.000 0.466 122 H N 3.601 122.749 119.070 0.129 0.000 2.637 122 H HA 0.594 5.115 4.556 -0.059 0.000 0.363 122 H C -0.710 174.867 175.328 0.414 0.000 1.131 122 H CA -0.686 55.468 56.048 0.175 0.000 1.183 122 H CB 1.443 31.261 29.762 0.093 0.000 1.637 122 H HN 0.793 nan 8.280 nan 0.000 0.531 123 W N 1.527 123.086 121.300 0.432 0.000 2.606 123 W HA 0.428 5.050 4.660 -0.063 0.000 0.332 123 W C -0.545 176.044 176.519 0.116 0.000 1.052 123 W CA -0.925 56.638 57.345 0.363 0.000 1.223 123 W CB 0.868 30.557 29.460 0.381 0.000 1.383 123 W HN 0.461 nan 8.180 nan 0.000 0.524 124 N N 3.244 122.017 118.700 0.120 0.000 2.434 124 N HA -0.034 4.669 4.740 -0.062 0.000 0.268 124 N C 0.652 176.146 175.510 -0.026 0.000 1.256 124 N CA 0.627 53.355 53.050 -0.538 0.000 0.914 124 N CB 0.854 39.092 38.487 -0.414 0.000 1.088 124 N HN 0.545 nan 8.380 nan 0.000 0.478 128 Y N 1.531 121.881 120.300 0.083 0.000 2.466 128 Y HA 0.329 4.842 4.550 -0.062 0.000 0.272 128 Y C 1.775 177.712 175.900 0.060 0.000 1.169 128 Y CA 0.821 58.956 58.100 0.059 0.000 1.285 128 Y CB 0.747 39.218 38.460 0.020 0.000 1.078 128 Y HN 0.487 nan 8.280 nan 0.000 0.523 129 G N 0.663 109.621 108.800 0.265 0.000 2.609 129 G HA2 -0.386 3.537 3.960 -0.062 0.000 0.235 129 G HA3 -0.386 3.537 3.960 -0.062 0.000 0.235 129 G C 0.040 174.958 174.900 0.030 0.000 1.177 129 G CA 0.942 46.161 45.100 0.199 0.000 0.707 129 G HN 0.543 nan 8.290 nan 0.000 0.513 130 D N -2.365 117.851 120.400 -0.307 0.000 2.626 130 D HA 0.584 5.187 4.640 -0.062 0.000 0.278 130 D C 0.564 176.250 176.300 -1.024 0.000 1.211 130 D CA -0.409 53.134 54.000 -0.761 0.000 0.903 130 D CB -0.046 40.567 40.800 -0.312 0.000 1.408 130 D HN 0.169 nan 8.370 nan 0.000 0.454 131 F N 0.761 119.966 119.950 -1.242 0.000 2.146 131 F HA 0.139 4.629 4.527 -0.060 0.000 0.298 131 F C 2.214 177.769 175.800 -0.408 0.000 1.096 131 F CA 2.236 59.689 58.000 -0.912 0.000 1.275 131 F CB -0.493 38.115 39.000 -0.652 0.000 1.008 131 F HN 0.537 nan 8.300 nan 0.000 0.480 132 G N 0.339 108.956 108.800 -0.304 0.000 2.450 132 G HA2 -0.246 3.677 3.960 -0.062 0.000 0.220 132 G HA3 -0.246 3.677 3.960 -0.062 0.000 0.220 132 G C 1.727 176.452 174.900 -0.292 0.000 1.130 132 G CA 0.825 45.770 45.100 -0.258 0.000 0.760 132 G HN 0.310 nan 8.290 nan 0.000 0.557 133 K N 0.482 120.717 120.400 -0.275 0.000 2.243 133 K HA 0.237 4.520 4.320 -0.062 0.000 0.201 133 K C 2.832 179.237 176.600 -0.324 0.000 1.051 133 K CA 0.729 56.879 56.287 -0.229 0.000 0.970 133 K CB -0.058 32.371 32.500 -0.118 0.000 0.755 133 K HN 0.254 nan 8.250 nan 0.000 0.465 134 A N 1.995 124.616 122.820 -0.331 0.000 1.930 134 A HA -0.114 4.169 4.320 -0.062 0.000 0.217 134 A C 2.365 179.732 177.584 -0.362 0.000 1.175 134 A CA 1.620 53.486 52.037 -0.284 0.000 0.627 134 A CB -0.784 18.204 19.000 -0.019 0.000 0.815 134 A HN 0.159 nan 8.150 nan 0.000 0.443 135 V N -2.535 117.095 119.914 -0.472 0.000 2.867 135 V HA -0.199 3.884 4.120 -0.062 0.000 0.260 135 V C 1.575 177.512 176.094 -0.261 0.000 1.099 135 V CA 1.991 64.060 62.300 -0.385 0.000 1.122 135 V CB -1.117 30.429 31.823 -0.461 0.000 0.708 135 V HN 0.618 nan 8.190 nan 0.000 0.490 136 Q N 0.170 119.802 119.800 -0.281 0.000 2.280 136 Q HA 0.231 4.534 4.340 -0.062 0.000 0.202 136 Q C 0.010 175.865 176.000 -0.242 0.000 0.903 136 Q CA 0.060 55.732 55.803 -0.219 0.000 0.948 136 Q CB 0.297 28.920 28.738 -0.192 0.000 1.058 136 Q HN 0.668 nan 8.270 nan 0.000 0.493 137 Q N 0.027 119.642 119.800 -0.308 0.000 2.377 137 Q HA 0.227 4.530 4.340 -0.062 0.000 0.271 137 Q C -1.995 173.926 176.000 -0.132 0.000 1.077 137 Q CA -2.176 53.447 55.803 -0.299 0.000 0.820 137 Q CB 1.373 29.704 28.738 -0.679 0.000 1.347 137 Q HN -0.088 nan 8.270 nan 0.000 0.444 138 P HA -0.122 nan 4.420 nan 0.000 0.225 138 P C -0.027 177.307 177.300 0.057 0.000 1.148 138 P CA 1.253 64.361 63.100 0.013 0.000 0.779 138 P CB 0.392 32.111 31.700 0.031 0.000 0.780 139 D N -1.748 118.715 120.400 0.104 0.000 2.804 139 D HA 0.172 4.775 4.640 -0.062 0.000 0.308 139 D C 1.433 177.931 176.300 0.329 0.000 1.371 139 D CA -0.580 53.543 54.000 0.205 0.000 0.823 139 D CB -0.803 40.135 40.800 0.230 0.000 1.126 139 D HN -0.011 nan 8.370 nan 0.000 0.467 140 G N 0.086 108.999 108.800 0.189 0.000 2.453 140 G HA2 0.180 4.103 3.960 -0.062 0.000 0.215 140 G HA3 0.180 4.103 3.960 -0.062 0.000 0.215 140 G C 0.561 175.671 174.900 0.350 0.000 1.147 140 G CA 0.202 45.426 45.100 0.207 0.000 0.802 140 G HN 0.273 nan 8.290 nan 0.000 0.535 141 L N 0.021 121.407 121.223 0.272 0.000 2.341 141 L HA 0.742 5.045 4.340 -0.062 0.000 0.267 141 L C -0.730 176.173 176.870 0.055 0.000 1.009 141 L CA -1.093 53.909 54.840 0.270 0.000 0.819 141 L CB 2.396 44.530 42.059 0.124 0.000 1.323 141 L HN 0.034 nan 8.230 nan 0.000 0.425 142 A N 2.251 125.043 122.820 -0.048 0.000 2.357 142 A HA 0.714 4.997 4.320 -0.062 0.000 0.295 142 A C -1.034 176.411 177.584 -0.232 0.000 1.121 142 A CA -0.423 51.379 52.037 -0.391 0.000 0.742 142 A CB 1.437 19.936 19.000 -0.835 0.000 1.181 142 A HN 0.344 nan 8.150 nan 0.000 0.454 143 V N 3.329 122.958 119.914 -0.475 0.000 2.417 143 V HA 0.403 4.486 4.120 -0.062 0.000 0.291 143 V C -0.552 175.354 176.094 -0.313 0.000 1.024 143 V CA -0.545 61.478 62.300 -0.462 0.000 0.861 143 V CB 1.419 32.628 31.823 -1.022 0.000 0.985 143 V HN 0.794 nan 8.190 nan 0.000 0.436 144 L N 4.905 126.085 121.223 -0.073 0.000 2.257 144 L HA 0.795 5.098 4.340 -0.062 0.000 0.290 144 L C 0.569 177.454 176.870 0.025 0.000 1.044 144 L CA 0.393 55.216 54.840 -0.028 0.000 0.810 144 L CB 0.919 42.989 42.059 0.019 0.000 1.193 144 L HN 0.731 nan 8.230 nan 0.000 0.425 145 G N 6.182 115.016 108.800 0.057 0.000 2.372 145 G HA2 0.652 4.575 3.960 -0.062 0.000 0.323 145 G HA3 0.652 4.575 3.960 -0.062 0.000 0.323 145 G C -0.970 173.817 174.900 -0.189 0.000 1.152 145 G CA -0.394 44.713 45.100 0.010 0.000 0.906 145 G HN 0.559 nan 8.290 nan 0.000 0.460 146 I N 1.583 122.035 120.570 -0.197 0.000 2.499 146 I HA 0.306 4.439 4.170 -0.062 0.000 0.288 146 I C -0.877 175.140 176.117 -0.165 0.000 1.048 146 I CA -0.672 60.505 61.300 -0.204 0.000 1.062 146 I CB 2.135 40.097 38.000 -0.064 0.000 1.238 146 I HN 0.245 nan 8.210 nan 0.000 0.426 147 F N 6.109 126.035 119.950 -0.040 0.000 2.399 147 F HA 0.404 4.894 4.527 -0.063 0.000 0.342 147 F C -0.090 175.639 175.800 -0.118 0.000 1.106 147 F CA -0.433 57.456 58.000 -0.184 0.000 1.196 147 F CB 0.629 39.169 39.000 -0.767 0.000 1.163 147 F HN 0.139 nan 8.300 nan 0.000 0.547 148 L N 3.828 125.187 121.223 0.226 0.000 2.333 148 L HA 0.446 4.749 4.340 -0.062 0.000 0.280 148 L C -0.399 176.602 176.870 0.218 0.000 1.004 148 L CA -0.724 54.234 54.840 0.196 0.000 0.820 148 L CB 1.721 43.921 42.059 0.236 0.000 1.247 148 L HN 0.568 nan 8.230 nan 0.000 0.416 149 K N 2.083 122.590 120.400 0.179 0.000 2.267 149 K HA 0.777 5.060 4.320 -0.062 0.000 0.246 149 K C -1.041 175.617 176.600 0.098 0.000 0.954 149 K CA -0.936 55.469 56.287 0.197 0.000 0.824 149 K CB 2.115 34.762 32.500 0.246 0.000 1.167 149 K HN 0.143 nan 8.250 nan 0.000 0.431 150 V N 1.962 121.916 119.914 0.067 0.000 2.488 150 V HA 0.421 4.503 4.120 -0.062 0.000 0.277 150 V C 0.593 176.700 176.094 0.022 0.000 1.046 150 V CA 0.718 63.030 62.300 0.021 0.000 0.986 150 V CB 0.374 32.199 31.823 0.003 0.000 0.989 150 V HN 1.097 nan 8.190 nan 0.000 0.475 151 G N 3.699 112.506 108.800 0.011 0.000 2.929 151 G HA2 0.337 4.260 3.960 -0.062 0.000 0.123 151 G HA3 0.337 4.260 3.960 -0.062 0.000 0.123 151 G C -0.262 174.639 174.900 0.002 0.000 1.212 151 G CA 0.222 45.329 45.100 0.012 0.000 1.238 151 G HN 0.747 nan 8.290 nan 0.000 0.617 152 S N 0.464 116.169 115.700 0.007 0.000 2.592 152 S HA 0.663 5.096 4.470 -0.062 0.000 0.271 152 S C 0.577 175.178 174.600 0.002 0.000 1.326 152 S CA 0.276 58.478 58.200 0.003 0.000 1.024 152 S CB 1.418 64.623 63.200 0.008 0.000 0.921 152 S HN 1.712 nan 8.310 nan 0.000 0.527 153 A N 1.268 124.086 122.820 -0.003 0.000 2.520 153 A HA 0.362 4.645 4.320 -0.062 0.000 0.235 153 A C 0.348 177.942 177.584 0.016 0.000 1.065 153 A CA -0.167 51.868 52.037 -0.003 0.000 0.764 153 A CB -0.168 18.830 19.000 -0.004 0.000 1.002 153 A HN 0.727 nan 8.150 nan 0.000 0.502 154 K N 2.836 123.252 120.400 0.027 0.000 2.264 154 K HA 0.445 4.728 4.320 -0.062 0.000 0.277 154 K C -2.231 174.412 176.600 0.071 0.000 1.067 154 K CA -2.239 54.082 56.287 0.056 0.000 0.900 154 K CB 1.057 33.606 32.500 0.081 0.000 1.124 154 K HN 0.299 nan 8.250 nan 0.000 0.469 155 P HA -0.106 nan 4.420 nan 0.000 0.215 155 P C 1.006 178.372 177.300 0.110 0.000 1.157 155 P CA 1.226 64.367 63.100 0.069 0.000 0.868 155 P CB 0.165 31.895 31.700 0.048 0.000 0.788 156 G N -0.161 108.711 108.800 0.120 0.000 2.485 156 G HA2 -0.253 3.670 3.960 -0.062 0.000 0.221 156 G HA3 -0.253 3.670 3.960 -0.062 0.000 0.221 156 G C 1.376 176.489 174.900 0.354 0.000 1.115 156 G CA 0.556 45.759 45.100 0.172 0.000 0.751 156 G HN 0.265 nan 8.290 nan 0.000 0.567 157 L N -0.171 121.237 121.223 0.308 0.000 2.492 157 L HA 0.255 4.558 4.340 -0.062 0.000 0.223 157 L C 2.530 179.566 176.870 0.276 0.000 1.132 157 L CA 1.211 56.262 54.840 0.352 0.000 0.850 157 L CB -0.058 42.153 42.059 0.254 0.000 0.966 157 L HN 0.220 nan 8.230 nan 0.000 0.454 158 Q N 0.235 120.163 119.800 0.212 0.000 2.124 158 Q HA -0.233 4.070 4.340 -0.062 0.000 0.202 158 Q C 2.043 178.151 176.000 0.179 0.000 0.977 158 Q CA 1.862 57.754 55.803 0.149 0.000 0.850 158 Q CB -0.061 28.737 28.738 0.100 0.000 0.901 158 Q HN 0.482 nan 8.270 nan 0.000 0.429 159 K N -1.110 119.458 120.400 0.280 0.000 2.147 159 K HA -0.098 4.185 4.320 -0.062 0.000 0.205 159 K C 1.883 178.698 176.600 0.358 0.000 1.049 159 K CA 1.312 57.788 56.287 0.316 0.000 0.936 159 K CB -0.005 32.736 32.500 0.401 0.000 0.722 159 K HN 0.065 nan 8.250 nan 0.000 0.446 160 V N 0.469 120.549 119.914 0.277 0.000 2.323 160 V HA -0.188 3.895 4.120 -0.062 0.000 0.244 160 V C 2.156 178.188 176.094 -0.105 0.000 1.041 160 V CA 1.291 63.585 62.300 -0.010 0.000 1.025 160 V CB -0.238 31.578 31.823 -0.012 0.000 0.656 160 V HN 0.066 nan 8.190 nan 0.000 0.451 161 V N 0.583 120.502 119.914 0.009 0.000 2.392 161 V HA -0.272 3.811 4.120 -0.062 0.000 0.249 161 V C 2.174 178.233 176.094 -0.058 0.000 1.059 161 V CA 2.243 64.527 62.300 -0.028 0.000 1.051 161 V CB -0.658 31.169 31.823 0.006 0.000 0.658 161 V HN 0.615 nan 8.190 nan 0.000 0.455 162 D N -0.851 119.547 120.400 -0.003 0.000 2.269 162 D HA -0.069 4.534 4.640 -0.062 0.000 0.208 162 D C 1.908 178.195 176.300 -0.022 0.000 0.963 162 D CA 0.931 54.929 54.000 -0.003 0.000 0.864 162 D CB 0.275 41.096 40.800 0.035 0.000 0.936 162 D HN 0.407 nan 8.370 nan 0.000 0.505 163 V N 0.786 120.675 119.914 -0.041 0.000 3.235 163 V HA -0.017 4.066 4.120 -0.062 0.000 0.259 163 V C 2.172 178.159 176.094 -0.178 0.000 1.133 163 V CA 0.342 62.602 62.300 -0.067 0.000 1.128 163 V CB -0.178 31.649 31.823 0.007 0.000 0.757 163 V HN 0.109 nan 8.190 nan 0.000 0.469 164 L N -0.087 120.977 121.223 -0.264 0.000 2.081 164 L HA -0.233 4.070 4.340 -0.062 0.000 0.212 164 L C 2.275 179.034 176.870 -0.185 0.000 1.080 164 L CA 2.169 56.819 54.840 -0.318 0.000 0.754 164 L CB -0.864 40.979 42.059 -0.360 0.000 0.893 164 L HN 0.423 nan 8.230 nan 0.000 0.433 165 D N -0.246 120.081 120.400 -0.122 0.000 2.182 165 D HA -0.154 4.449 4.640 -0.062 0.000 0.201 165 D C 2.238 178.496 176.300 -0.071 0.000 0.986 165 D CA 1.806 55.758 54.000 -0.079 0.000 0.847 165 D CB 0.061 40.829 40.800 -0.054 0.000 0.942 165 D HN 0.462 nan 8.370 nan 0.000 0.467 166 S N 0.853 116.506 115.700 -0.078 0.000 2.496 166 S HA -0.048 4.385 4.470 -0.062 0.000 0.224 166 S C 1.599 176.158 174.600 -0.070 0.000 0.996 166 S CA -0.100 58.063 58.200 -0.061 0.000 0.927 166 S CB -0.428 62.744 63.200 -0.046 0.000 0.774 166 S HN 0.416 nan 8.310 nan 0.000 0.524 167 I N -1.982 118.527 120.570 -0.101 0.000 3.158 167 I HA 0.508 4.641 4.170 -0.062 0.000 0.344 167 I C 1.067 177.138 176.117 -0.077 0.000 1.459 167 I CA -0.774 60.472 61.300 -0.091 0.000 0.956 167 I CB 0.451 38.378 38.000 -0.123 0.000 1.793 167 I HN -0.052 nan 8.210 nan 0.000 0.522 168 K N 1.654 122.018 120.400 -0.060 0.000 2.032 168 K HA -0.075 4.208 4.320 -0.062 0.000 0.209 168 K C 0.846 177.433 176.600 -0.023 0.000 1.048 168 K CA 1.968 58.230 56.287 -0.043 0.000 0.927 168 K CB 0.069 32.549 32.500 -0.032 0.000 0.712 168 K HN 0.721 nan 8.250 nan 0.000 0.441 169 T N -1.320 113.222 114.554 -0.020 0.000 2.952 169 T HA 0.221 4.534 4.350 -0.062 0.000 0.286 169 T C -0.438 174.252 174.700 -0.016 0.000 1.024 169 T CA -1.095 61.000 62.100 -0.009 0.000 1.029 169 T CB 1.841 70.706 68.868 -0.005 0.000 1.094 169 T HN 0.007 nan 8.240 nan 0.000 0.515 170 K N 0.122 120.513 120.400 -0.015 0.000 2.484 170 K HA 0.269 4.552 4.320 -0.062 0.000 0.280 170 K C 1.335 177.909 176.600 -0.043 0.000 1.013 170 K CA 1.285 57.548 56.287 -0.040 0.000 1.029 170 K CB -0.401 32.066 32.500 -0.055 0.000 0.902 170 K HN 1.161 nan 8.250 nan 0.000 0.481 171 G N 3.330 112.100 108.800 -0.050 0.000 2.213 171 G HA2 -0.227 3.696 3.960 -0.062 0.000 0.236 171 G HA3 -0.227 3.696 3.960 -0.062 0.000 0.236 171 G C -0.252 174.628 174.900 -0.034 0.000 0.991 171 G CA 0.003 45.078 45.100 -0.041 0.000 0.629 171 G HN 0.602 nan 8.290 nan 0.000 0.517 172 K N 1.220 121.599 120.400 -0.034 0.000 2.174 172 K HA 0.595 4.878 4.320 -0.062 0.000 0.275 172 K C 0.192 176.766 176.600 -0.043 0.000 1.015 172 K CA 0.459 56.725 56.287 -0.035 0.000 0.933 172 K CB 1.519 33.998 32.500 -0.036 0.000 1.025 172 K HN 0.558 nan 8.250 nan 0.000 0.463 173 S N -0.209 115.466 115.700 -0.042 0.000 2.618 173 S HA 0.835 5.268 4.470 -0.062 0.000 0.277 173 S C -1.310 173.265 174.600 -0.041 0.000 1.138 173 S CA -1.073 57.097 58.200 -0.050 0.000 0.844 173 S CB 2.116 65.289 63.200 -0.044 0.000 1.127 173 S HN 0.677 nan 8.310 nan 0.000 0.474 174 A N 0.759 123.555 122.820 -0.041 0.000 2.549 174 A HA 0.679 4.962 4.320 -0.062 0.000 0.297 174 A C -1.330 176.270 177.584 0.026 0.000 1.061 174 A CA -0.845 51.187 52.037 -0.009 0.000 0.690 174 A CB 0.931 19.926 19.000 -0.008 0.000 1.287 174 A HN 0.805 nan 8.150 nan 0.000 0.402 175 D N 0.592 121.014 120.400 0.036 0.000 2.455 175 D HA 0.258 4.861 4.640 -0.062 0.000 0.241 175 D C -1.222 175.156 176.300 0.131 0.000 1.138 175 D CA 1.345 55.373 54.000 0.047 0.000 0.877 175 D CB 0.737 41.545 40.800 0.015 0.000 1.187 175 D HN 0.349 nan 8.370 nan 0.000 0.451 176 F N 1.988 121.885 119.950 -0.088 0.000 2.872 176 F HA 0.076 4.572 4.527 -0.052 0.000 0.365 176 F C -0.049 175.708 175.800 -0.072 0.000 1.296 176 F CA -0.550 57.398 58.000 -0.087 0.000 1.199 176 F CB 0.605 39.517 39.000 -0.146 0.000 1.687 176 F HN 0.086 nan 8.300 nan 0.000 0.604 177 T N -0.900 113.535 114.554 -0.198 0.000 2.918 177 T HA 0.356 4.669 4.350 -0.062 0.000 0.283 177 T C 0.410 174.999 174.700 -0.184 0.000 1.001 177 T CA -0.201 61.808 62.100 -0.152 0.000 1.041 177 T CB 1.254 70.072 68.868 -0.084 0.000 1.028 177 T HN 0.534 nan 8.240 nan 0.000 0.511 178 N N -1.319 117.330 118.700 -0.085 0.000 2.741 178 N HA -0.184 4.519 4.740 -0.062 0.000 0.250 178 N C -0.922 174.557 175.510 -0.052 0.000 1.115 178 N CA 0.545 53.561 53.050 -0.057 0.000 0.724 178 N CB -1.878 36.569 38.487 -0.068 0.000 1.090 178 N HN 0.663 nan 8.380 nan 0.000 0.558 179 F N 1.617 121.490 119.950 -0.127 0.000 2.410 179 F HA 0.335 4.829 4.527 -0.054 0.000 0.348 179 F C 0.314 176.212 175.800 0.162 0.000 1.106 179 F CA -0.959 57.036 58.000 -0.008 0.000 1.163 179 F CB 0.739 39.807 39.000 0.114 0.000 1.129 179 F HN -0.031 nan 8.300 nan 0.000 0.516 180 D N 8.592 128.533 120.400 -0.766 0.000 2.412 180 D HA 0.264 4.867 4.640 -0.062 0.000 0.224 180 D C -1.742 174.222 176.300 -0.560 0.000 1.093 180 D CA -2.451 51.295 54.000 -0.423 0.000 0.850 180 D CB 1.521 42.163 40.800 -0.263 0.000 1.046 180 D HN 0.314 nan 8.370 nan 0.000 0.507 181 P HA -0.068 nan 4.420 nan 0.000 0.230 181 P C 1.082 178.436 177.300 0.090 0.000 1.158 181 P CA 0.295 63.467 63.100 0.119 0.000 0.769 181 P CB 0.462 32.206 31.700 0.073 0.000 0.807 182 R N -0.160 120.389 120.500 0.082 0.000 2.237 182 R HA -0.005 4.298 4.340 -0.062 0.000 0.219 182 R C 2.399 178.723 176.300 0.040 0.000 1.080 182 R CA 1.166 57.331 56.100 0.109 0.000 0.995 182 R CB -0.803 29.543 30.300 0.075 0.000 0.875 182 R HN 0.237 nan 8.270 nan 0.000 0.462 183 G N 0.019 108.815 108.800 -0.006 0.000 2.744 183 G HA2 -0.092 3.831 3.960 -0.062 0.000 0.211 183 G HA3 -0.092 3.831 3.960 -0.062 0.000 0.211 183 G C 1.148 176.093 174.900 0.075 0.000 1.143 183 G CA 0.082 45.192 45.100 0.017 0.000 0.788 183 G HN 0.177 nan 8.290 nan 0.000 0.534 184 L N 0.059 121.337 121.223 0.092 0.000 2.585 184 L HA 0.360 4.663 4.340 -0.062 0.000 0.226 184 L C 0.689 177.592 176.870 0.056 0.000 1.113 184 L CA -0.255 54.643 54.840 0.097 0.000 0.876 184 L CB -0.015 42.083 42.059 0.065 0.000 1.072 184 L HN 0.047 nan 8.230 nan 0.000 0.468 185 L N 2.095 123.344 121.223 0.044 0.000 2.426 185 L HA 0.230 4.533 4.340 -0.062 0.000 0.271 185 L C -1.758 175.118 176.870 0.009 0.000 1.169 185 L CA -1.613 53.238 54.840 0.018 0.000 0.836 185 L CB 0.069 42.128 42.059 0.001 0.000 1.112 185 L HN -0.117 nan 8.230 nan 0.000 0.465 186 P HA 0.047 nan 4.420 nan 0.000 0.277 186 P C 0.155 177.443 177.300 -0.021 0.000 1.271 186 P CA -0.486 62.610 63.100 -0.007 0.000 0.795 186 P CB 0.924 32.615 31.700 -0.015 0.000 1.101 187 E N -0.058 120.128 120.200 -0.023 0.000 2.072 187 E HA -0.083 4.230 4.350 -0.062 0.000 0.191 187 E C 0.550 177.123 176.600 -0.046 0.000 0.985 187 E CA 0.669 57.051 56.400 -0.031 0.000 0.801 187 E CB 0.010 29.693 29.700 -0.028 0.000 0.750 187 E HN 0.350 nan 8.360 nan 0.000 0.452 188 S N -0.716 114.948 115.700 -0.061 0.000 2.617 188 S HA 0.347 4.779 4.470 -0.062 0.000 0.283 188 S C 0.318 174.873 174.600 -0.075 0.000 1.189 188 S CA -0.743 57.409 58.200 -0.081 0.000 1.036 188 S CB 1.139 64.266 63.200 -0.123 0.000 1.014 188 S HN 0.314 nan 8.310 nan 0.000 0.522 189 L N 2.250 123.437 121.223 -0.061 0.000 2.965 189 L HA 0.343 4.646 4.340 -0.062 0.000 0.254 189 L C -0.393 176.514 176.870 0.062 0.000 1.220 189 L CA -0.279 54.552 54.840 -0.015 0.000 1.023 189 L CB 0.144 42.193 42.059 -0.016 0.000 1.355 189 L HN 0.513 nan 8.230 nan 0.000 0.545 190 D N 1.273 121.626 120.400 -0.078 0.000 2.424 190 D HA 0.249 4.852 4.640 -0.062 0.000 0.244 190 D C -0.443 175.787 176.300 -0.116 0.000 1.134 190 D CA 0.724 54.618 54.000 -0.177 0.000 0.881 190 D CB 0.692 41.163 40.800 -0.548 0.000 1.191 190 D HN 0.129 nan 8.370 nan 0.000 0.445 191 Y N -1.148 119.109 120.300 -0.072 0.000 2.689 191 Y HA 0.652 5.165 4.550 -0.061 0.000 0.333 191 Y C -1.417 174.459 175.900 -0.040 0.000 1.190 191 Y CA -1.441 56.605 58.100 -0.090 0.000 1.063 191 Y CB 1.097 39.550 38.460 -0.011 0.000 1.294 191 Y HN 0.217 nan 8.280 nan 0.000 0.466 192 W N 0.619 122.167 121.300 0.413 0.000 2.689 192 W HA 0.641 5.263 4.660 -0.063 0.000 0.340 192 W C -0.830 175.941 176.519 0.420 0.000 1.060 192 W CA -0.773 56.752 57.345 0.299 0.000 1.218 192 W CB 2.338 31.962 29.460 0.272 0.000 1.410 192 W HN 0.706 nan 8.180 nan 0.000 0.528 193 T N 2.443 117.347 114.554 0.583 0.000 2.933 193 T HA 0.670 4.983 4.350 -0.062 0.000 0.305 193 T C -1.738 173.206 174.700 0.408 0.000 1.092 193 T CA -0.227 62.130 62.100 0.429 0.000 1.008 193 T CB 1.330 70.409 68.868 0.351 0.000 1.102 193 T HN 0.320 nan 8.240 nan 0.000 0.469 194 Y N 1.991 122.443 120.300 0.253 0.000 2.604 194 Y HA 0.745 5.258 4.550 -0.063 0.000 0.331 194 Y C -3.242 172.804 175.900 0.243 0.000 1.158 194 Y CA -2.489 55.735 58.100 0.206 0.000 1.056 194 Y CB 0.737 39.302 38.460 0.175 0.000 1.330 194 Y HN 0.385 nan 8.280 nan 0.000 0.457 195 P HA 0.480 nan 4.420 nan 0.000 0.282 195 P C -0.396 177.041 177.300 0.229 0.000 1.262 195 P CA 0.501 63.671 63.100 0.116 0.000 0.773 195 P CB 1.777 33.565 31.700 0.147 0.000 0.879 196 G N 1.784 110.717 108.800 0.222 0.000 2.896 196 G HA2 0.646 4.569 3.960 -0.062 0.000 0.247 196 G HA3 0.646 4.569 3.960 -0.062 0.000 0.247 196 G C -1.079 174.044 174.900 0.372 0.000 1.187 196 G CA -0.395 44.957 45.100 0.420 0.000 0.837 196 G HN 0.637 nan 8.290 nan 0.000 0.559 197 S N -1.407 114.598 115.700 0.508 0.000 2.685 197 S HA 0.723 5.156 4.470 -0.062 0.000 0.282 197 S C -0.478 174.394 174.600 0.453 0.000 1.159 197 S CA -0.785 57.626 58.200 0.352 0.000 0.833 197 S CB 1.143 64.478 63.200 0.224 0.000 1.151 197 S HN 0.639 nan 8.310 nan 0.000 0.485 198 L N 1.394 122.772 121.223 0.258 0.000 2.483 198 L HA 0.234 4.537 4.340 -0.062 0.000 0.275 198 L C 1.743 178.772 176.870 0.264 0.000 1.220 198 L CA 0.146 55.140 54.840 0.257 0.000 0.833 198 L CB 0.512 42.627 42.059 0.094 0.000 1.102 198 L HN 1.107 nan 8.230 nan 0.000 0.490 199 T N -3.800 110.942 114.554 0.313 0.000 3.086 199 T HA 0.088 4.401 4.350 -0.062 0.000 0.250 199 T C 0.504 175.295 174.700 0.152 0.000 1.074 199 T CA 0.084 62.327 62.100 0.240 0.000 0.988 199 T CB -0.221 68.783 68.868 0.227 0.000 0.988 199 T HN 0.727 nan 8.240 nan 0.000 0.530 200 T N -0.895 113.626 114.554 -0.055 0.000 2.916 200 T HA 0.646 4.959 4.350 -0.062 0.000 0.292 200 T C -3.341 170.845 174.700 -0.857 0.000 1.055 200 T CA -2.501 59.267 62.100 -0.554 0.000 1.009 200 T CB 1.665 70.300 68.868 -0.389 0.000 1.118 200 T HN -0.243 nan 8.240 nan 0.000 0.497 201 P HA 0.122 nan 4.420 nan 0.000 0.266 201 P C -1.494 175.251 177.300 -0.924 0.000 1.193 201 P CA -1.025 61.071 63.100 -1.674 0.000 0.770 201 P CB 0.076 30.113 31.700 -2.772 0.000 0.836 202 P HA 0.001 nan 4.420 nan 0.000 0.239 202 P C 0.191 177.272 177.300 -0.366 0.000 1.184 202 P CA 0.395 63.165 63.100 -0.550 0.000 0.760 202 P CB -0.121 31.475 31.700 -0.173 0.000 0.884 203 L N -2.537 118.475 121.223 -0.351 0.000 3.839 203 L HA -0.207 4.096 4.340 -0.062 0.000 0.416 203 L C 0.501 177.352 176.870 -0.031 0.000 1.195 203 L CA 0.112 54.865 54.840 -0.145 0.000 0.946 203 L CB -2.215 39.774 42.059 -0.117 0.000 1.891 203 L HN 0.096 nan 8.230 nan 0.000 0.963 204 L N 0.742 121.942 121.223 -0.039 0.000 2.485 204 L HA 0.027 4.330 4.340 -0.062 0.000 0.275 204 L C 1.234 178.122 176.870 0.030 0.000 1.207 204 L CA 0.321 55.153 54.840 -0.012 0.000 0.855 204 L CB 0.221 42.249 42.059 -0.052 0.000 1.114 204 L HN 0.209 nan 8.230 nan 0.000 0.485 205 E N 2.609 122.832 120.200 0.037 0.000 2.122 205 E HA 0.090 4.403 4.350 -0.062 0.000 0.288 205 E C 0.215 176.839 176.600 0.041 0.000 1.260 205 E CA -0.235 56.206 56.400 0.068 0.000 1.344 205 E CB 0.068 29.813 29.700 0.075 0.000 1.337 205 E HN 0.709 nan 8.360 nan 0.000 0.484 206 C N -1.388 117.927 119.300 0.025 0.000 3.115 206 C HA 0.419 4.842 4.460 -0.062 0.000 0.277 206 C C 0.462 175.453 174.990 0.001 0.000 1.460 206 C CA -0.647 58.369 59.018 -0.005 0.000 1.789 206 C CB -1.035 26.670 27.740 -0.059 0.000 2.674 206 C HN 0.156 nan 8.230 nan 0.000 0.582 207 V N 1.679 121.590 119.914 -0.004 0.000 2.513 207 V HA 0.501 4.584 4.120 -0.062 0.000 0.299 207 V C 0.036 176.026 176.094 -0.173 0.000 1.035 207 V CA 0.293 62.511 62.300 -0.137 0.000 0.889 207 V CB 1.873 33.505 31.823 -0.318 0.000 0.988 207 V HN 0.425 nan 8.190 nan 0.000 0.440 208 T N 4.229 118.628 114.554 -0.259 0.000 2.753 208 T HA 0.334 4.647 4.350 -0.062 0.000 0.297 208 T C -0.618 173.853 174.700 -0.382 0.000 0.981 208 T CA -0.079 61.881 62.100 -0.234 0.000 0.956 208 T CB 0.153 68.894 68.868 -0.211 0.000 0.936 208 T HN 0.556 nan 8.240 nan 0.000 0.463 209 W N 3.605 124.690 121.300 -0.358 0.000 2.315 209 W HA 0.578 5.198 4.660 -0.066 0.000 0.316 209 W C -0.002 176.376 176.519 -0.236 0.000 1.211 209 W CA -0.746 56.388 57.345 -0.351 0.000 1.201 209 W CB 0.578 29.664 29.460 -0.624 0.000 1.184 209 W HN 0.454 nan 8.180 nan 0.000 0.544 210 I N 4.499 125.105 120.570 0.061 0.000 2.493 210 I HA 0.189 4.322 4.170 -0.062 0.000 0.279 210 I C -0.865 175.315 176.117 0.104 0.000 1.045 210 I CA -0.824 60.483 61.300 0.010 0.000 1.106 210 I CB 0.869 38.708 38.000 -0.268 0.000 1.216 210 I HN -0.091 nan 8.210 nan 0.000 0.459 211 V N 6.829 126.886 119.914 0.237 0.000 2.370 211 V HA 0.380 4.463 4.120 -0.062 0.000 0.279 211 V C 0.346 176.590 176.094 0.250 0.000 1.029 211 V CA -0.556 61.848 62.300 0.172 0.000 0.870 211 V CB 1.624 33.569 31.823 0.203 0.000 0.984 211 V HN 0.487 nan 8.190 nan 0.000 0.451 212 L N 4.495 125.758 121.223 0.066 0.000 2.380 212 L HA 0.316 4.619 4.340 -0.062 0.000 0.273 212 L C 1.667 178.567 176.870 0.049 0.000 1.138 212 L CA -0.115 54.746 54.840 0.035 0.000 0.832 212 L CB 0.555 42.598 42.059 -0.026 0.000 1.124 212 L HN 0.685 nan 8.230 nan 0.000 0.454 213 K N 2.229 122.517 120.400 -0.186 0.000 2.057 213 K HA -0.122 4.161 4.320 -0.062 0.000 0.207 213 K C 0.692 177.291 176.600 -0.002 0.000 1.049 213 K CA 1.143 57.254 56.287 -0.293 0.000 0.931 213 K CB 0.211 32.230 32.500 -0.803 0.000 0.714 213 K HN 0.628 nan 8.250 nan 0.000 0.440 214 E N 2.191 122.352 120.200 -0.064 0.000 2.152 214 E HA 0.143 4.456 4.350 -0.062 0.000 0.285 214 E C -2.370 174.248 176.600 0.029 0.000 1.043 214 E CA -2.453 53.936 56.400 -0.017 0.000 0.839 214 E CB 1.028 30.688 29.700 -0.066 0.000 1.069 214 E HN 0.143 nan 8.360 nan 0.000 0.399 215 P HA 0.214 nan 4.420 nan 0.000 0.278 215 P C -0.324 176.999 177.300 0.038 0.000 1.266 215 P CA -0.405 62.711 63.100 0.027 0.000 0.807 215 P CB 0.892 32.545 31.700 -0.078 0.000 1.094 216 I N -2.496 118.107 120.570 0.054 0.000 2.607 216 I HA 0.541 4.674 4.170 -0.062 0.000 0.305 216 I C -0.287 175.873 176.117 0.072 0.000 0.995 216 I CA -0.748 60.589 61.300 0.061 0.000 1.148 216 I CB 1.822 39.868 38.000 0.075 0.000 1.323 216 I HN 0.067 nan 8.210 nan 0.000 0.461 217 S N 3.873 119.609 115.700 0.059 0.000 2.578 217 S HA 0.748 5.181 4.470 -0.062 0.000 0.283 217 S C -0.137 174.485 174.600 0.038 0.000 1.195 217 S CA -0.668 57.563 58.200 0.052 0.000 1.050 217 S CB 1.812 65.036 63.200 0.040 0.000 1.012 217 S HN 0.716 nan 8.310 nan 0.000 0.511 218 V N -0.679 119.244 119.914 0.013 0.000 3.130 218 V HA 0.889 4.972 4.120 -0.062 0.000 0.310 218 V C -0.086 175.979 176.094 -0.048 0.000 1.158 218 V CA -1.163 61.120 62.300 -0.028 0.000 1.029 218 V CB 1.540 33.313 31.823 -0.084 0.000 1.057 218 V HN 0.902 nan 8.190 nan 0.000 0.436 219 S N 0.417 116.075 115.700 -0.071 0.000 2.632 219 S HA 0.365 4.798 4.470 -0.062 0.000 0.271 219 S C 1.416 175.955 174.600 -0.102 0.000 1.260 219 S CA 0.316 58.477 58.200 -0.066 0.000 1.010 219 S CB 1.339 64.507 63.200 -0.052 0.000 0.965 219 S HN 1.798 nan 8.310 nan 0.000 0.534 220 S N 0.939 116.594 115.700 -0.074 0.000 2.400 220 S HA -0.185 4.248 4.470 -0.062 0.000 0.232 220 S C 1.422 175.959 174.600 -0.105 0.000 1.025 220 S CA 1.805 59.957 58.200 -0.080 0.000 0.993 220 S CB -0.809 62.364 63.200 -0.046 0.000 0.808 220 S HN 0.800 nan 8.310 nan 0.000 0.478 221 E N 0.996 121.140 120.200 -0.093 0.000 2.150 221 E HA -0.060 4.253 4.350 -0.062 0.000 0.193 221 E C 2.415 178.925 176.600 -0.150 0.000 0.985 221 E CA 1.207 57.550 56.400 -0.096 0.000 0.814 221 E CB -0.226 29.435 29.700 -0.066 0.000 0.752 221 E HN 0.671 nan 8.360 nan 0.000 0.466 222 Q N -0.041 119.645 119.800 -0.190 0.000 1.990 222 Q HA -0.130 4.173 4.340 -0.062 0.000 0.200 222 Q C 2.445 178.098 176.000 -0.578 0.000 0.980 222 Q CA 1.965 57.590 55.803 -0.297 0.000 0.832 222 Q CB -0.253 28.332 28.738 -0.254 0.000 0.897 222 Q HN 0.397 nan 8.270 nan 0.000 0.427 223 V N -1.141 118.409 119.914 -0.607 0.000 2.407 223 V HA -0.221 3.862 4.120 -0.062 0.000 0.248 223 V C 2.143 177.946 176.094 -0.486 0.000 1.055 223 V CA 1.407 63.225 62.300 -0.803 0.000 1.049 223 V CB -0.870 30.693 31.823 -0.435 0.000 0.662 223 V HN 0.267 nan 8.190 nan 0.000 0.455 224 L N -0.402 120.662 121.223 -0.266 0.000 2.127 224 L HA -0.194 4.109 4.340 -0.062 0.000 0.211 224 L C 2.752 179.553 176.870 -0.117 0.000 1.089 224 L CA 1.990 56.750 54.840 -0.134 0.000 0.757 224 L CB -0.339 41.667 42.059 -0.087 0.000 0.899 224 L HN 0.319 nan 8.230 nan 0.000 0.434 225 K N -0.731 119.570 120.400 -0.165 0.000 2.097 225 K HA -0.141 4.142 4.320 -0.062 0.000 0.205 225 K C 1.767 178.350 176.600 -0.028 0.000 1.050 225 K CA 1.303 57.535 56.287 -0.093 0.000 0.938 225 K CB -0.222 32.220 32.500 -0.096 0.000 0.718 225 K HN 0.056 nan 8.250 nan 0.000 0.442 226 F N 1.093 120.797 119.950 -0.411 0.000 2.126 226 F HA -0.137 4.359 4.527 -0.052 0.000 0.299 226 F C 1.740 177.333 175.800 -0.344 0.000 1.096 226 F CA 1.259 58.839 58.000 -0.700 0.000 1.255 226 F CB -0.725 37.397 39.000 -1.464 0.000 0.997 226 F HN 0.028 nan 8.300 nan 0.000 0.479 227 R N 0.200 120.731 120.500 0.052 0.000 2.341 227 R HA -0.105 4.198 4.340 -0.062 0.000 0.213 227 R C 1.588 177.972 176.300 0.141 0.000 1.082 227 R CA 0.594 56.834 56.100 0.234 0.000 1.017 227 R CB -0.315 30.097 30.300 0.186 0.000 0.860 227 R HN 0.289 nan 8.270 nan 0.000 0.473 228 K N 0.429 120.870 120.400 0.068 0.000 2.404 228 K HA 0.146 4.428 4.320 -0.062 0.000 0.194 228 K C 0.319 176.937 176.600 0.030 0.000 1.023 228 K CA -0.009 56.300 56.287 0.035 0.000 1.094 228 K CB 0.295 32.796 32.500 0.000 0.000 0.841 228 K HN 0.100 nan 8.250 nan 0.000 0.523 229 L N 1.221 122.481 121.223 0.062 0.000 2.464 229 L HA 0.063 4.366 4.340 -0.062 0.000 0.264 229 L C 0.081 176.941 176.870 -0.016 0.000 1.199 229 L CA 0.064 54.931 54.840 0.045 0.000 0.818 229 L CB 0.433 42.583 42.059 0.150 0.000 1.102 229 L HN 0.137 nan 8.230 nan 0.000 0.473 230 N N 0.116 118.796 118.700 -0.033 0.000 2.321 230 N HA 0.261 4.964 4.740 -0.062 0.000 0.299 230 N C -0.053 175.438 175.510 -0.033 0.000 1.048 230 N CA -0.671 52.357 53.050 -0.036 0.000 0.836 230 N CB 1.693 40.189 38.487 0.015 0.000 1.269 230 N HN 0.369 nan 8.380 nan 0.000 0.486 231 F N 0.603 120.580 119.950 0.045 0.000 2.234 231 F HA -0.032 4.436 4.527 -0.098 0.000 0.296 231 F C 1.675 177.455 175.800 -0.034 0.000 1.089 231 F CA 0.254 58.257 58.000 0.004 0.000 1.343 231 F CB -0.225 38.790 39.000 0.025 0.000 1.040 231 F HN 0.501 nan 8.300 nan 0.000 0.498 232 N N 0.939 119.750 118.700 0.185 0.000 2.371 232 N HA 0.112 4.815 4.740 -0.062 0.000 0.243 232 N C 0.398 175.930 175.510 0.037 0.000 1.287 232 N CA 0.419 53.521 53.050 0.086 0.000 0.911 232 N CB 0.662 39.194 38.487 0.076 0.000 1.142 232 N HN 0.115 nan 8.380 nan 0.000 0.451 233 G N -0.565 108.243 108.800 0.014 0.000 2.504 233 G HA2 0.096 4.019 3.960 -0.062 0.000 0.288 233 G HA3 0.096 4.019 3.960 -0.062 0.000 0.288 233 G C -0.306 174.596 174.900 0.003 0.000 1.182 233 G CA -0.575 44.524 45.100 -0.002 0.000 0.894 233 G HN 0.718 nan 8.290 nan 0.000 0.521 234 E N -0.340 119.859 120.200 -0.003 0.000 2.452 234 E HA 0.235 4.548 4.350 -0.062 0.000 0.261 234 E C 1.336 177.937 176.600 0.001 0.000 0.987 234 E CA 1.254 57.653 56.400 -0.001 0.000 0.926 234 E CB 0.207 29.903 29.700 -0.006 0.000 0.934 234 E HN 1.042 nan 8.360 nan 0.000 0.452 235 G N 3.580 112.382 108.800 0.004 0.000 2.148 235 G HA2 -0.283 3.640 3.960 -0.062 0.000 0.254 235 G HA3 -0.283 3.640 3.960 -0.062 0.000 0.254 235 G C 0.005 174.909 174.900 0.007 0.000 0.981 235 G CA 0.644 45.746 45.100 0.005 0.000 0.670 235 G HN 0.583 nan 8.290 nan 0.000 0.528 236 E N -0.040 120.167 120.200 0.011 0.000 2.264 236 E HA 0.499 4.812 4.350 -0.062 0.000 0.260 236 E C -2.557 174.057 176.600 0.023 0.000 0.961 236 E CA -2.305 54.104 56.400 0.015 0.000 0.834 236 E CB 1.164 30.873 29.700 0.015 0.000 1.230 236 E HN 0.057 nan 8.360 nan 0.000 0.412 237 P HA -0.046 nan 4.420 nan 0.000 0.264 237 P C -0.893 176.437 177.300 0.049 0.000 1.193 237 P CA 0.307 63.427 63.100 0.034 0.000 0.763 237 P CB 0.357 32.078 31.700 0.034 0.000 0.810 238 E N 2.978 123.207 120.200 0.049 0.000 2.299 238 E HA 0.022 4.335 4.350 -0.062 0.000 0.272 238 E C -0.726 175.926 176.600 0.086 0.000 1.043 238 E CA -0.051 56.385 56.400 0.060 0.000 0.895 238 E CB 0.280 30.007 29.700 0.046 0.000 1.011 238 E HN 0.356 nan 8.360 nan 0.000 0.432 239 E N 4.563 124.836 120.200 0.121 0.000 2.182 239 E HA 0.251 4.564 4.350 -0.062 0.000 0.258 239 E C -0.718 175.986 176.600 0.174 0.000 0.879 239 E CA -0.473 56.039 56.400 0.186 0.000 0.754 239 E CB 1.433 31.297 29.700 0.272 0.000 1.162 239 E HN 0.486 nan 8.360 nan 0.000 0.419 240 L N 3.085 124.381 121.223 0.122 0.000 2.490 240 L HA 0.156 4.459 4.340 -0.062 0.000 0.274 240 L C 0.530 177.304 176.870 -0.159 0.000 1.201 240 L CA 0.183 55.041 54.840 0.031 0.000 0.869 240 L CB 0.227 42.331 42.059 0.075 0.000 1.123 240 L HN 0.550 nan 8.230 nan 0.000 0.484 241 M N 6.150 125.493 119.600 -0.428 0.000 2.383 241 M HA 0.349 4.792 4.480 -0.062 0.000 0.337 241 M C -0.780 175.342 176.300 -0.298 0.000 1.422 241 M CA -0.305 54.364 55.300 -1.052 0.000 1.333 241 M CB -0.063 32.097 32.600 -0.733 0.000 1.488 241 M HN 0.484 nan 8.290 nan 0.000 0.454 242 V N 0.978 120.773 119.914 -0.198 0.000 3.114 242 V HA 0.546 4.629 4.120 -0.062 0.000 0.308 242 V C -0.364 175.747 176.094 0.030 0.000 1.168 242 V CA -0.988 61.320 62.300 0.013 0.000 1.015 242 V CB 1.921 33.863 31.823 0.199 0.000 1.050 242 V HN 0.746 nan 8.190 nan 0.000 0.433 243 D N 2.208 122.663 120.400 0.092 0.000 2.708 243 D HA -0.157 4.446 4.640 -0.062 0.000 0.236 243 D C 0.338 176.481 176.300 -0.262 0.000 1.146 243 D CA 1.424 55.535 54.000 0.185 0.000 0.662 243 D CB -0.846 40.069 40.800 0.191 0.000 1.059 243 D HN 1.065 nan 8.370 nan 0.000 0.428 244 N N 0.267 118.731 118.700 -0.394 0.000 2.802 244 N HA 0.042 4.745 4.740 -0.062 0.000 0.288 244 N C -0.027 175.085 175.510 -0.663 0.000 1.268 244 N CA -0.557 51.821 53.050 -1.120 0.000 1.035 244 N CB -0.432 37.643 38.487 -0.687 0.000 1.353 244 N HN 0.414 nan 8.380 nan 0.000 0.522 245 W N -0.474 120.662 121.300 -0.272 0.000 2.706 245 W HA 0.561 5.183 4.660 -0.063 0.000 0.346 245 W C -0.418 176.198 176.519 0.162 0.000 1.071 245 W CA -1.129 56.235 57.345 0.032 0.000 1.206 245 W CB 0.692 30.188 29.460 0.060 0.000 1.413 245 W HN -0.140 nan 8.180 nan 0.000 0.542 246 R N 3.757 124.425 120.500 0.280 0.000 2.407 246 R HA 0.409 4.711 4.340 -0.062 0.000 0.303 246 R C -2.175 174.222 176.300 0.162 0.000 0.981 246 R CA -1.638 54.528 56.100 0.110 0.000 0.905 246 R CB 1.561 31.944 30.300 0.139 0.000 1.099 246 R HN 0.167 nan 8.270 nan 0.000 0.459 247 P HA 0.047 nan 4.420 nan 0.000 0.272 247 P C -0.823 176.495 177.300 0.031 0.000 1.230 247 P CA -0.239 62.949 63.100 0.147 0.000 0.788 247 P CB 0.650 32.372 31.700 0.036 0.000 0.949 248 A N 2.448 125.279 122.820 0.018 0.000 2.520 248 A HA 0.102 4.385 4.320 -0.062 0.000 0.235 248 A C 0.444 177.986 177.584 -0.069 0.000 1.065 248 A CA 0.336 52.333 52.037 -0.066 0.000 0.764 248 A CB -0.372 18.584 19.000 -0.072 0.000 1.002 248 A HN 0.472 nan 8.150 nan 0.000 0.502 249 Q N 0.518 120.264 119.800 -0.090 0.000 2.351 249 Q HA 0.484 4.787 4.340 -0.062 0.000 0.273 249 Q C -2.601 173.355 176.000 -0.074 0.000 1.077 249 Q CA -2.108 53.655 55.803 -0.066 0.000 0.843 249 Q CB 0.568 29.281 28.738 -0.042 0.000 1.367 249 Q HN 0.474 nan 8.270 nan 0.000 0.449 250 P HA -0.040 nan 4.420 nan 0.000 0.264 250 P C 0.565 177.831 177.300 -0.056 0.000 1.193 250 P CA -0.073 62.996 63.100 -0.053 0.000 0.763 250 P CB 0.484 32.163 31.700 -0.037 0.000 0.810 251 L N 4.353 125.533 121.223 -0.072 0.000 2.056 251 L HA -0.129 4.174 4.340 -0.062 0.000 0.207 251 L C 1.222 178.075 176.870 -0.029 0.000 1.078 251 L CA 1.698 56.491 54.840 -0.079 0.000 0.749 251 L CB -0.836 41.164 42.059 -0.098 0.000 0.901 251 L HN 0.441 nan 8.230 nan 0.000 0.433 252 K N -1.183 119.205 120.400 -0.021 0.000 1.751 252 K HA -0.357 3.926 4.320 -0.062 0.000 0.134 252 K C 0.520 177.124 176.600 0.007 0.000 1.167 252 K CA 1.961 58.246 56.287 -0.004 0.000 0.330 252 K CB -1.423 31.081 32.500 0.007 0.000 0.663 252 K HN 0.355 nan 8.250 nan 0.000 0.817 253 N N 2.238 120.951 118.700 0.022 0.000 2.484 253 N HA 0.102 4.805 4.740 -0.062 0.000 0.245 253 N C -0.686 174.851 175.510 0.046 0.000 1.184 253 N CA 0.194 53.261 53.050 0.030 0.000 0.884 253 N CB 0.203 38.709 38.487 0.032 0.000 1.182 253 N HN 0.152 nan 8.380 nan 0.000 0.493 254 R N 0.007 120.533 120.500 0.044 0.000 2.807 254 R HA 0.406 4.708 4.340 -0.062 0.000 0.276 254 R C -0.733 175.600 176.300 0.055 0.000 0.979 254 R CA -0.758 55.385 56.100 0.072 0.000 0.928 254 R CB 1.879 32.245 30.300 0.110 0.000 1.191 254 R HN 0.146 nan 8.270 nan 0.000 0.471 255 Q N 1.900 121.751 119.800 0.086 0.000 2.353 255 Q HA 0.451 4.754 4.340 -0.062 0.000 0.268 255 Q C -1.148 174.925 176.000 0.122 0.000 1.045 255 Q CA -0.626 55.221 55.803 0.074 0.000 0.811 255 Q CB 1.800 30.578 28.738 0.067 0.000 1.305 255 Q HN 0.519 nan 8.270 nan 0.000 0.447 256 I N 4.265 124.891 120.570 0.094 0.000 2.321 256 I HA 0.306 4.439 4.170 -0.062 0.000 0.291 256 I C -0.236 175.978 176.117 0.161 0.000 0.998 256 I CA -0.692 60.701 61.300 0.155 0.000 1.227 256 I CB 0.874 38.904 38.000 0.049 0.000 1.368 256 I HN 0.300 nan 8.210 nan 0.000 0.466 257 K N 5.369 125.894 120.400 0.208 0.000 2.130 257 K HA 0.732 5.015 4.320 -0.062 0.000 0.268 257 K C -0.526 176.182 176.600 0.181 0.000 0.983 257 K CA -0.537 55.834 56.287 0.141 0.000 0.893 257 K CB 2.288 34.848 32.500 0.101 0.000 1.066 257 K HN 0.639 nan 8.250 nan 0.000 0.450 258 A N 0.922 123.761 122.820 0.032 0.000 2.337 258 A HA 0.322 4.605 4.320 -0.062 0.000 0.329 258 A C 0.783 178.171 177.584 -0.327 0.000 1.146 258 A CA -0.564 51.346 52.037 -0.212 0.000 0.800 258 A CB 0.785 19.488 19.000 -0.495 0.000 1.220 258 A HN 0.721 nan 8.150 nan 0.000 0.472 259 S N 0.799 116.201 115.700 -0.496 0.000 2.603 259 S HA 0.312 4.745 4.470 -0.062 0.000 0.220 259 S C 0.217 174.851 174.600 0.057 0.000 0.967 259 S CA 0.421 58.385 58.200 -0.393 0.000 0.920 259 S CB -0.855 61.767 63.200 -0.963 0.000 0.773 259 S HN 1.142 nan 8.310 nan 0.000 0.529 260 F N 0.000 119.947 119.950 -0.005 0.000 2.286 260 F HA 0.000 4.490 4.527 -0.062 0.000 0.279 260 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 260 F CB 0.000 38.890 39.000 -0.184 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574