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 3dhb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTVKKLYFIP AGRCMLDHSS VNSALTPGKL LNLPVWCYLL ETEEGPILVD DATA SEQUENCE TGMPESAVNN EGLFNGTFVE GQILPKMTEE DRIVNILKRV GYEPDDLLYI DATA SEQUENCE ISSHLHFDHA GGNGAFTNTP IIVQRTEYEA ALHREEYMKE CILPHLNYKI DATA SEQUENCE IEGDYEVVPG VQLLYTPGHS PGHQSLFIET EQSGSVLLTI DASYTKENFE DATA SEQUENCE DEVPFAGFDP ELALSSIKRL KEVVKKEKPI IFFGHDIEQE KSCRVFPEYI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 T N -0.377 114.181 114.554 0.007 0.000 2.924 2 T HA 0.736 5.291 4.350 0.341 0.000 0.291 2 T C -0.149 174.548 174.700 -0.004 0.000 1.045 2 T CA -0.742 61.360 62.100 0.003 0.000 1.015 2 T CB 2.420 71.290 68.868 0.002 0.000 1.103 2 T HN -0.049 nan 8.240 nan 0.000 0.496 3 V N 3.261 123.168 119.914 -0.013 0.000 2.637 3 V HA 0.137 4.462 4.120 0.341 0.000 0.296 3 V C 1.593 177.666 176.094 -0.035 0.000 1.046 3 V CA -0.122 62.164 62.300 -0.023 0.000 1.066 3 V CB 0.640 32.443 31.823 -0.033 0.000 0.968 3 V HN 0.933 nan 8.190 nan 0.000 0.483 4 K N 3.072 123.442 120.400 -0.051 0.000 2.031 4 K HA 0.047 4.572 4.320 0.341 0.000 0.205 4 K C 0.135 176.637 176.600 -0.163 0.000 1.049 4 K CA 1.116 57.355 56.287 -0.081 0.000 0.939 4 K CB 0.064 32.515 32.500 -0.082 0.000 0.717 4 K HN 0.534 nan 8.250 nan 0.000 0.438 5 K N 0.648 120.910 120.400 -0.229 0.000 2.525 5 K HA 0.301 4.826 4.320 0.341 0.000 0.254 5 K C -1.782 174.658 176.600 -0.268 0.000 0.934 5 K CA -0.764 55.267 56.287 -0.427 0.000 0.802 5 K CB 2.268 34.186 32.500 -0.970 0.000 1.295 5 K HN -0.159 nan 8.250 nan 0.000 0.433 6 L N 3.283 124.408 121.223 -0.164 0.000 2.316 6 L HA 0.445 4.989 4.340 0.341 0.000 0.280 6 L C -1.748 175.153 176.870 0.053 0.000 1.006 6 L CA -0.315 54.501 54.840 -0.041 0.000 0.836 6 L CB 0.454 42.510 42.059 -0.006 0.000 1.221 6 L HN 0.511 nan 8.230 nan 0.000 0.418 7 Y N 4.610 125.052 120.300 0.237 0.000 2.342 7 Y HA 0.512 5.288 4.550 0.378 0.000 0.334 7 Y C -0.483 175.604 175.900 0.312 0.000 1.067 7 Y CA -0.381 57.932 58.100 0.355 0.000 1.128 7 Y CB 1.358 40.050 38.460 0.388 0.000 1.200 7 Y HN 0.420 nan 8.280 nan 0.000 0.464 8 F N 4.186 124.280 119.950 0.239 0.000 2.411 8 F HA 0.436 4.863 4.527 -0.166 0.000 0.355 8 F C -0.145 175.807 175.800 0.253 0.000 1.117 8 F CA -1.071 56.960 58.000 0.052 0.000 1.139 8 F CB 0.509 39.361 39.000 -0.248 0.000 1.120 8 F HN 0.219 nan 8.300 nan 0.000 0.493 9 I N 5.843 126.597 120.570 0.306 0.000 2.411 9 I HA 0.301 4.676 4.170 0.341 0.000 0.284 9 I C -2.482 173.747 176.117 0.186 0.000 1.012 9 I CA -2.239 59.195 61.300 0.224 0.000 1.119 9 I CB 1.769 39.774 38.000 0.009 0.000 1.261 9 I HN 0.285 nan 8.210 nan 0.000 0.448 10 P HA 0.056 nan 4.420 nan 0.000 0.265 10 P C -0.269 176.940 177.300 -0.151 0.000 1.193 10 P CA 0.006 63.002 63.100 -0.174 0.000 0.765 10 P CB 0.823 32.417 31.700 -0.176 0.000 0.823 11 A N 3.206 125.898 122.820 -0.213 0.000 2.795 11 A HA 0.633 5.158 4.320 0.341 0.000 0.282 11 A C 0.612 178.100 177.584 -0.160 0.000 0.964 11 A CA 0.174 52.120 52.037 -0.152 0.000 1.045 11 A CB -0.653 18.270 19.000 -0.128 0.000 1.174 11 A HN 0.758 nan 8.150 nan 0.000 0.493 12 G N 0.233 108.934 108.800 -0.165 0.000 2.660 12 G HA2 -0.048 4.116 3.960 0.341 0.000 0.247 12 G HA3 -0.048 4.116 3.960 0.341 0.000 0.247 12 G C -0.537 174.260 174.900 -0.172 0.000 1.328 12 G CA -0.429 44.588 45.100 -0.138 0.000 0.884 12 G HN 0.782 nan 8.290 nan 0.000 0.531 13 R N -1.972 118.457 120.500 -0.119 0.000 2.831 13 R HA 0.769 5.313 4.340 0.341 0.000 0.266 13 R C -1.210 175.057 176.300 -0.056 0.000 1.051 13 R CA -0.239 55.795 56.100 -0.111 0.000 0.943 13 R CB 1.803 32.046 30.300 -0.095 0.000 1.228 13 R HN 1.154 nan 8.270 nan 0.000 0.467 14 C N 1.752 121.026 119.300 -0.044 0.000 2.811 14 C HA 0.492 5.157 4.460 0.341 0.000 0.352 14 C C -1.130 173.861 174.990 0.001 0.000 1.098 14 C CA -0.735 58.295 59.018 0.019 0.000 1.295 14 C CB 1.451 29.213 27.740 0.038 0.000 1.758 14 C HN 0.664 nan 8.230 nan 0.000 0.488 15 M N 5.877 125.495 119.600 0.031 0.000 2.185 15 M HA 0.500 5.185 4.480 0.341 0.000 0.357 15 M C -0.461 175.852 176.300 0.021 0.000 1.260 15 M CA 0.187 55.496 55.300 0.015 0.000 1.124 15 M CB 0.559 33.169 32.600 0.015 0.000 1.600 15 M HN 0.553 nan 8.290 nan 0.000 0.467 16 L N 1.182 122.413 121.223 0.013 0.000 2.388 16 L HA 0.389 4.933 4.340 0.341 0.000 0.264 16 L C -0.404 176.498 176.870 0.053 0.000 0.998 16 L CA -0.968 53.890 54.840 0.029 0.000 0.817 16 L CB 2.673 44.748 42.059 0.027 0.000 1.338 16 L HN 0.611 nan 8.230 nan 0.000 0.414 17 D N -0.189 120.250 120.400 0.064 0.000 2.443 17 D HA -0.031 4.814 4.640 0.341 0.000 0.239 17 D C 1.443 177.863 176.300 0.200 0.000 1.136 17 D CA 0.351 54.411 54.000 0.100 0.000 0.879 17 D CB 0.710 41.569 40.800 0.099 0.000 1.195 17 D HN 0.613 nan 8.370 nan 0.000 0.443 18 H N 0.467 119.569 119.070 0.053 0.000 2.518 18 H HA -0.093 4.667 4.556 0.341 0.000 0.289 18 H C 1.528 176.907 175.328 0.086 0.000 1.051 18 H CA 0.759 56.849 56.048 0.070 0.000 1.280 18 H CB 0.045 29.840 29.762 0.054 0.000 1.380 18 H HN 0.282 nan 8.280 nan 0.000 0.566 19 S N 0.208 116.025 115.700 0.194 0.000 2.515 19 S HA -0.060 4.615 4.470 0.341 0.000 0.231 19 S C 1.860 176.526 174.600 0.111 0.000 0.987 19 S CA 0.693 58.930 58.200 0.063 0.000 0.936 19 S CB -0.045 63.199 63.200 0.072 0.000 0.766 19 S HN 0.383 nan 8.310 nan 0.000 0.528 20 S N 1.119 116.926 115.700 0.178 0.000 2.470 20 S HA 0.057 4.732 4.470 0.341 0.000 0.225 20 S C 1.833 176.650 174.600 0.362 0.000 1.006 20 S CA 0.834 59.187 58.200 0.254 0.000 0.934 20 S CB 0.043 63.421 63.200 0.297 0.000 0.778 20 S HN 0.725 nan 8.310 nan 0.000 0.517 21 V N -0.812 119.288 119.914 0.310 0.000 3.471 21 V HA 0.371 4.696 4.120 0.341 0.000 0.258 21 V C 0.213 176.416 176.094 0.181 0.000 1.192 21 V CA 0.295 62.781 62.300 0.311 0.000 1.116 21 V CB -0.286 31.693 31.823 0.260 0.000 0.792 21 V HN 0.344 nan 8.190 nan 0.000 0.459 22 N N 0.019 118.785 118.700 0.110 0.000 2.594 22 N HA 0.266 5.211 4.740 0.341 0.000 0.280 22 N C 0.304 175.821 175.510 0.012 0.000 1.156 22 N CA 0.362 53.441 53.050 0.048 0.000 0.831 22 N CB 1.705 40.187 38.487 -0.008 0.000 1.379 22 N HN 0.060 nan 8.380 nan 0.000 0.536 23 S N 1.384 117.102 115.700 0.030 0.000 2.500 23 S HA -0.074 4.601 4.470 0.341 0.000 0.239 23 S C 1.594 176.183 174.600 -0.019 0.000 0.989 23 S CA 1.136 59.339 58.200 0.005 0.000 0.951 23 S CB 0.045 63.241 63.200 -0.008 0.000 0.759 23 S HN 0.702 nan 8.310 nan 0.000 0.523 24 A N 0.663 123.465 122.820 -0.030 0.000 2.123 24 A HA 0.310 4.835 4.320 0.341 0.000 0.214 24 A C 0.788 178.334 177.584 -0.065 0.000 1.152 24 A CA 0.089 52.103 52.037 -0.038 0.000 0.728 24 A CB -0.194 18.787 19.000 -0.032 0.000 0.814 24 A HN 0.399 nan 8.150 nan 0.000 0.464 25 L N 0.985 122.134 121.223 -0.123 0.000 2.439 25 L HA 0.133 4.678 4.340 0.341 0.000 0.269 25 L C 0.175 176.969 176.870 -0.126 0.000 1.179 25 L CA -0.355 54.346 54.840 -0.232 0.000 0.828 25 L CB 0.588 42.281 42.059 -0.610 0.000 1.106 25 L HN 0.033 nan 8.230 nan 0.000 0.467 26 T N 3.541 118.074 114.554 -0.035 0.000 2.799 26 T HA 0.168 4.723 4.350 0.341 0.000 0.296 26 T C -2.184 172.647 174.700 0.218 0.000 0.947 26 T CA -0.859 61.290 62.100 0.081 0.000 1.141 26 T CB 0.506 69.430 68.868 0.093 0.000 0.891 26 T HN 0.336 nan 8.240 nan 0.000 0.533 27 P HA 0.291 nan 4.420 nan 0.000 0.267 27 P C 0.967 178.340 177.300 0.122 0.000 1.200 27 P CA 0.518 63.718 63.100 0.167 0.000 0.772 27 P CB 0.422 32.174 31.700 0.088 0.000 0.855 28 G N 0.331 109.164 108.800 0.056 0.000 2.370 28 G HA2 -0.099 4.065 3.960 0.341 0.000 0.174 28 G HA3 -0.099 4.065 3.960 0.341 0.000 0.174 28 G C -0.352 174.465 174.900 -0.137 0.000 1.002 28 G CA -0.438 44.647 45.100 -0.024 0.000 0.730 28 G HN 0.438 nan 8.290 nan 0.000 0.497 29 K N 1.110 121.299 120.400 -0.351 0.000 2.502 29 K HA 0.600 5.125 4.320 0.341 0.000 0.254 29 K C 0.013 176.425 176.600 -0.314 0.000 0.947 29 K CA -0.492 55.534 56.287 -0.435 0.000 0.834 29 K CB 2.054 34.106 32.500 -0.748 0.000 1.112 29 K HN 0.237 nan 8.250 nan 0.000 0.427 30 L N 3.346 124.485 121.223 -0.140 0.000 2.395 30 L HA 0.447 4.992 4.340 0.341 0.000 0.269 30 L C 0.124 176.972 176.870 -0.038 0.000 1.133 30 L CA -0.710 54.095 54.840 -0.058 0.000 0.812 30 L CB 0.436 42.476 42.059 -0.031 0.000 1.125 30 L HN 0.292 nan 8.230 nan 0.000 0.452 31 L N 2.375 123.601 121.223 0.006 0.000 2.341 31 L HA 0.369 4.914 4.340 0.341 0.000 0.278 31 L C -0.193 176.682 176.870 0.009 0.000 1.005 31 L CA -0.384 54.469 54.840 0.022 0.000 0.818 31 L CB 1.772 43.869 42.059 0.063 0.000 1.259 31 L HN 0.571 nan 8.230 nan 0.000 0.418 32 N N 3.625 122.327 118.700 0.004 0.000 2.521 32 N HA 0.392 5.337 4.740 0.341 0.000 0.236 32 N C -1.021 174.482 175.510 -0.012 0.000 1.067 32 N CA -0.427 52.618 53.050 -0.008 0.000 0.939 32 N CB 0.506 38.986 38.487 -0.011 0.000 1.201 32 N HN 0.466 nan 8.380 nan 0.000 0.511 33 L N 4.247 125.454 121.223 -0.028 0.000 2.343 33 L HA 0.565 5.110 4.340 0.341 0.000 0.275 33 L C -1.918 174.921 176.870 -0.052 0.000 1.056 33 L CA -2.146 52.682 54.840 -0.020 0.000 0.804 33 L CB 1.401 43.415 42.059 -0.076 0.000 1.203 33 L HN 0.404 nan 8.230 nan 0.000 0.440 34 P HA 0.123 nan 4.420 nan 0.000 0.275 34 P C -0.884 176.264 177.300 -0.253 0.000 1.227 34 P CA -0.227 62.696 63.100 -0.296 0.000 0.781 34 P CB 1.455 32.846 31.700 -0.516 0.000 0.906 35 V N 3.792 123.478 119.914 -0.381 0.000 2.435 35 V HA 0.346 4.671 4.120 0.341 0.000 0.290 35 V C -0.321 175.503 176.094 -0.449 0.000 1.030 35 V CA -0.246 61.885 62.300 -0.282 0.000 0.881 35 V CB 0.924 32.613 31.823 -0.223 0.000 0.983 35 V HN 0.589 nan 8.190 nan 0.000 0.445 36 W N 2.881 124.056 121.300 -0.208 0.000 2.761 36 W HA 0.697 5.606 4.660 0.415 0.000 0.340 36 W C -0.403 175.857 176.519 -0.432 0.000 1.072 36 W CA -0.428 56.702 57.345 -0.358 0.000 1.215 36 W CB 1.919 31.061 29.460 -0.531 0.000 1.420 36 W HN 0.520 nan 8.180 nan 0.000 0.519 37 C N 1.102 120.293 119.300 -0.183 0.000 2.719 37 C HA 0.699 5.363 4.460 0.341 0.000 0.327 37 C C -1.125 173.583 174.990 -0.469 0.000 1.238 37 C CA -1.126 57.749 59.018 -0.238 0.000 1.727 37 C CB 0.880 28.576 27.740 -0.073 0.000 2.256 37 C HN 0.559 nan 8.230 nan 0.000 0.489 38 Y N 0.739 121.007 120.300 -0.053 0.000 2.425 38 Y HA 0.663 5.366 4.550 0.256 0.000 0.344 38 Y C -0.287 175.590 175.900 -0.039 0.000 0.969 38 Y CA -0.972 57.053 58.100 -0.125 0.000 1.052 38 Y CB 1.066 39.337 38.460 -0.316 0.000 1.215 38 Y HN 0.356 nan 8.280 nan 0.000 0.451 39 L N 4.908 126.252 121.223 0.202 0.000 2.333 39 L HA 0.547 5.092 4.340 0.341 0.000 0.280 39 L C -1.679 175.323 176.870 0.220 0.000 1.004 39 L CA -0.862 54.093 54.840 0.191 0.000 0.820 39 L CB 1.318 43.505 42.059 0.213 0.000 1.247 39 L HN 0.627 nan 8.230 nan 0.000 0.416 40 L N 4.975 126.260 121.223 0.104 0.000 2.280 40 L HA 0.392 4.937 4.340 0.341 0.000 0.287 40 L C 0.238 177.140 176.870 0.055 0.000 1.023 40 L CA -0.024 54.849 54.840 0.056 0.000 0.819 40 L CB 1.477 43.542 42.059 0.010 0.000 1.212 40 L HN 0.512 nan 8.230 nan 0.000 0.420 41 E N 2.060 122.291 120.200 0.052 0.000 2.130 41 E HA 0.443 4.998 4.350 0.341 0.000 0.284 41 E C -0.183 176.419 176.600 0.004 0.000 1.018 41 E CA -0.280 56.150 56.400 0.049 0.000 0.817 41 E CB 1.102 30.856 29.700 0.090 0.000 1.078 41 E HN 0.631 nan 8.360 nan 0.000 0.396 42 T N -0.251 114.310 114.554 0.012 0.000 2.916 42 T HA 0.206 4.761 4.350 0.341 0.000 0.292 42 T C 0.943 175.650 174.700 0.011 0.000 1.064 42 T CA -0.869 61.236 62.100 0.008 0.000 1.011 42 T CB 1.508 70.388 68.868 0.019 0.000 1.152 42 T HN 0.167 nan 8.240 nan 0.000 0.510 43 E N 0.924 121.130 120.200 0.010 0.000 2.130 43 E HA -0.149 4.406 4.350 0.341 0.000 0.196 43 E C 1.561 178.168 176.600 0.011 0.000 0.998 43 E CA 1.556 57.962 56.400 0.010 0.000 0.806 43 E CB -0.164 29.541 29.700 0.009 0.000 0.738 43 E HN 0.777 nan 8.360 nan 0.000 0.459 44 E N -0.303 119.905 120.200 0.013 0.000 2.435 44 E HA 0.240 4.795 4.350 0.341 0.000 0.195 44 E C 0.742 177.333 176.600 -0.015 0.000 1.029 44 E CA 0.604 57.007 56.400 0.006 0.000 0.865 44 E CB 0.508 30.223 29.700 0.026 0.000 0.833 44 E HN 0.276 nan 8.360 nan 0.000 0.510 45 G N 0.274 109.069 108.800 -0.008 0.000 2.353 45 G HA2 -0.008 4.157 3.960 0.341 0.000 0.424 45 G HA3 -0.008 4.157 3.960 0.341 0.000 0.424 45 G C -3.046 171.830 174.900 -0.041 0.000 1.320 45 G CA -0.976 44.108 45.100 -0.026 0.000 0.995 45 G HN -0.116 nan 8.290 nan 0.000 0.580 46 P HA 0.613 nan 4.420 nan 0.000 0.284 46 P C -0.507 176.705 177.300 -0.147 0.000 1.253 46 P CA -0.201 62.804 63.100 -0.158 0.000 0.800 46 P CB 1.233 32.660 31.700 -0.454 0.000 0.961 47 I N 3.164 123.688 120.570 -0.076 0.000 2.465 47 I HA 0.305 4.680 4.170 0.341 0.000 0.291 47 I C -0.223 175.865 176.117 -0.049 0.000 1.014 47 I CA -1.116 60.167 61.300 -0.028 0.000 1.093 47 I CB 2.124 40.157 38.000 0.056 0.000 1.267 47 I HN 0.169 nan 8.210 nan 0.000 0.431 48 L N 8.127 129.296 121.223 -0.090 0.000 2.296 48 L HA 0.544 5.088 4.340 0.341 0.000 0.286 48 L C -0.770 176.067 176.870 -0.055 0.000 1.023 48 L CA -0.343 54.443 54.840 -0.091 0.000 0.812 48 L CB 1.614 43.553 42.059 -0.200 0.000 1.223 48 L HN 0.300 nan 8.230 nan 0.000 0.421 49 V N 5.354 125.285 119.914 0.029 0.000 2.333 49 V HA 0.488 4.813 4.120 0.341 0.000 0.274 49 V C -0.686 175.486 176.094 0.130 0.000 1.028 49 V CA -0.541 61.808 62.300 0.082 0.000 0.851 49 V CB 0.543 32.441 31.823 0.124 0.000 1.000 49 V HN 0.937 nan 8.190 nan 0.000 0.456 50 D N 3.029 123.482 120.400 0.088 0.000 10.890 50 D HA -0.158 4.687 4.640 0.341 0.000 0.359 50 D C 0.571 176.890 176.300 0.032 0.000 3.118 50 D CA 1.356 55.419 54.000 0.105 0.000 2.613 50 D CB -0.183 40.750 40.800 0.222 0.000 1.178 50 D HN 0.922 nan 8.370 nan 0.000 0.941 51 T N -1.507 113.073 114.554 0.042 0.000 3.332 51 T HA 0.555 5.109 4.350 0.341 0.000 0.304 51 T C 0.907 175.637 174.700 0.050 0.000 0.971 51 T CA 0.926 63.069 62.100 0.072 0.000 0.954 51 T CB 0.280 69.243 68.868 0.159 0.000 1.175 51 T HN 1.627 nan 8.240 nan 0.000 0.519 52 G N 2.329 111.109 108.800 -0.034 0.000 2.598 52 G HA2 -0.184 3.981 3.960 0.341 0.000 0.244 52 G HA3 -0.184 3.981 3.960 0.341 0.000 0.244 52 G C -0.365 174.474 174.900 -0.102 0.000 1.302 52 G CA -0.106 44.938 45.100 -0.094 0.000 0.903 52 G HN 0.645 nan 8.290 nan 0.000 0.575 53 M N 2.345 121.883 119.600 -0.103 0.000 2.444 53 M HA 0.442 5.127 4.480 0.341 0.000 0.319 53 M C -1.762 174.562 176.300 0.041 0.000 1.183 53 M CA -1.632 53.623 55.300 -0.075 0.000 1.032 53 M CB 1.717 34.272 32.600 -0.074 0.000 1.569 53 M HN 0.510 nan 8.290 nan 0.000 0.468 54 P HA 0.066 nan 4.420 nan 0.000 0.274 54 P C -0.525 176.814 177.300 0.065 0.000 1.237 54 P CA -0.115 63.051 63.100 0.109 0.000 0.793 54 P CB 0.342 32.137 31.700 0.159 0.000 0.977 55 E N 0.370 120.593 120.200 0.039 0.000 2.209 55 E HA -0.203 4.352 4.350 0.341 0.000 0.196 55 E C 1.596 178.198 176.600 0.004 0.000 0.993 55 E CA 1.944 58.353 56.400 0.014 0.000 0.819 55 E CB -1.335 28.368 29.700 0.004 0.000 0.745 55 E HN 0.383 nan 8.360 nan 0.000 0.477 56 S N 0.284 115.988 115.700 0.007 0.000 2.442 56 S HA 0.013 4.688 4.470 0.341 0.000 0.236 56 S C 2.068 176.633 174.600 -0.058 0.000 1.007 56 S CA 0.628 58.811 58.200 -0.028 0.000 0.965 56 S CB -0.307 62.872 63.200 -0.035 0.000 0.773 56 S HN 0.473 nan 8.310 nan 0.000 0.504 57 A N 1.005 123.812 122.820 -0.021 0.000 2.169 57 A HA 0.418 4.943 4.320 0.341 0.000 0.212 57 A C 0.885 178.457 177.584 -0.020 0.000 1.153 57 A CA 0.005 52.028 52.037 -0.023 0.000 0.756 57 A CB -0.407 18.651 19.000 0.096 0.000 0.813 57 A HN 0.385 nan 8.150 nan 0.000 0.471 58 V N 2.375 122.278 119.914 -0.018 0.000 2.485 58 V HA 0.012 4.337 4.120 0.341 0.000 0.287 58 V C 0.186 176.262 176.094 -0.029 0.000 1.022 58 V CA 0.084 62.372 62.300 -0.020 0.000 1.067 58 V CB -0.475 31.336 31.823 -0.019 0.000 0.967 58 V HN 0.720 nan 8.190 nan 0.000 0.479 59 N N 4.034 122.718 118.700 -0.027 0.000 2.721 59 N HA -0.231 4.714 4.740 0.341 0.000 0.249 59 N C 0.216 175.703 175.510 -0.038 0.000 1.072 59 N CA 1.313 54.346 53.050 -0.029 0.000 0.710 59 N CB -1.077 37.395 38.487 -0.026 0.000 0.993 59 N HN 0.963 nan 8.380 nan 0.000 0.547 60 N N -0.219 118.452 118.700 -0.048 0.000 2.697 60 N HA 0.107 5.052 4.740 0.341 0.000 0.253 60 N C 0.244 175.699 175.510 -0.091 0.000 1.604 60 N CA -0.210 52.796 53.050 -0.073 0.000 0.772 60 N CB 0.518 38.949 38.487 -0.092 0.000 1.267 60 N HN -0.042 nan 8.380 nan 0.000 0.510 61 E N 0.057 120.220 120.200 -0.061 0.000 2.209 61 E HA -0.088 4.467 4.350 0.341 0.000 0.196 61 E C 1.708 178.264 176.600 -0.074 0.000 0.993 61 E CA 1.260 57.630 56.400 -0.049 0.000 0.819 61 E CB 0.008 29.692 29.700 -0.026 0.000 0.745 61 E HN 0.573 nan 8.360 nan 0.000 0.477 62 G N 0.037 108.785 108.800 -0.087 0.000 3.262 62 G HA2 -0.042 4.123 3.960 0.341 0.000 0.228 62 G HA3 -0.042 4.123 3.960 0.341 0.000 0.228 62 G C 1.130 175.930 174.900 -0.167 0.000 1.197 62 G CA -0.234 44.812 45.100 -0.090 0.000 0.819 62 G HN 0.147 nan 8.290 nan 0.000 0.531 63 L N -0.282 120.758 121.223 -0.305 0.000 2.089 63 L HA -0.043 4.501 4.340 0.341 0.000 0.213 63 L C 1.758 178.271 176.870 -0.596 0.000 1.079 63 L CA 1.761 56.278 54.840 -0.539 0.000 0.758 63 L CB -0.458 41.067 42.059 -0.890 0.000 0.891 63 L HN 0.317 nan 8.230 nan 0.000 0.433 64 F N -1.073 118.790 119.950 -0.144 0.000 2.693 64 F HA 0.196 4.927 4.527 0.340 0.000 0.303 64 F C 0.885 176.615 175.800 -0.117 0.000 1.097 64 F CA -0.964 56.937 58.000 -0.166 0.000 1.330 64 F CB -0.448 38.397 39.000 -0.260 0.000 1.067 64 F HN 0.005 nan 8.300 nan 0.000 0.565 65 N N 1.025 119.735 118.700 0.018 0.000 2.356 65 N HA 0.132 5.077 4.740 0.341 0.000 0.252 65 N C 1.260 176.785 175.510 0.024 0.000 1.241 65 N CA 1.351 54.407 53.050 0.010 0.000 0.861 65 N CB 0.636 39.114 38.487 -0.016 0.000 1.075 65 N HN 0.443 nan 8.380 nan 0.000 0.461 66 G N -0.062 108.755 108.800 0.030 0.000 2.179 66 G HA2 -0.288 3.877 3.960 0.341 0.000 0.260 66 G HA3 -0.288 3.877 3.960 0.341 0.000 0.260 66 G C 0.360 175.301 174.900 0.068 0.000 0.977 66 G CA 0.867 45.990 45.100 0.040 0.000 0.641 66 G HN 0.918 nan 8.290 nan 0.000 0.533 67 T N -2.080 112.522 114.554 0.079 0.000 2.938 67 T HA 0.630 5.185 4.350 0.341 0.000 0.285 67 T C 1.300 176.058 174.700 0.097 0.000 1.028 67 T CA 0.041 62.215 62.100 0.123 0.000 1.005 67 T CB 1.158 70.101 68.868 0.125 0.000 1.157 67 T HN 1.150 nan 8.240 nan 0.000 0.550 68 F N 0.729 120.665 119.950 -0.024 0.000 2.641 68 F HA 0.200 4.932 4.527 0.341 0.000 0.298 68 F C 1.137 176.900 175.800 -0.062 0.000 1.146 68 F CA 0.234 58.211 58.000 -0.039 0.000 1.464 68 F CB -1.042 37.932 39.000 -0.043 0.000 1.101 68 F HN 0.311 nan 8.300 nan 0.000 0.585 69 V N -2.145 117.359 119.914 -0.683 0.000 3.214 69 V HA 0.219 4.544 4.120 0.341 0.000 0.330 69 V C 0.516 176.438 176.094 -0.287 0.000 1.403 69 V CA -0.554 61.362 62.300 -0.639 0.000 1.143 69 V CB -1.098 30.125 31.823 -0.999 0.000 1.098 69 V HN 0.330 nan 8.190 nan 0.000 0.463 70 E N 1.704 121.820 120.200 -0.140 0.000 2.608 70 E HA 0.266 4.821 4.350 0.341 0.000 0.259 70 E C 1.492 178.065 176.600 -0.044 0.000 0.951 70 E CA 1.231 57.607 56.400 -0.040 0.000 0.945 70 E CB 0.094 29.789 29.700 -0.008 0.000 0.916 70 E HN 0.852 nan 8.360 nan 0.000 0.477 71 G N 3.791 112.579 108.800 -0.019 0.000 2.212 71 G HA2 -0.371 3.794 3.960 0.341 0.000 0.266 71 G HA3 -0.371 3.794 3.960 0.341 0.000 0.266 71 G C 0.810 175.693 174.900 -0.027 0.000 0.978 71 G CA 0.790 45.880 45.100 -0.018 0.000 0.632 71 G HN 0.657 nan 8.290 nan 0.000 0.537 72 Q N -0.785 118.979 119.800 -0.060 0.000 2.373 72 Q HA 0.439 4.984 4.340 0.341 0.000 0.210 72 Q C 0.792 176.755 176.000 -0.062 0.000 0.913 72 Q CA 0.648 56.410 55.803 -0.069 0.000 0.911 72 Q CB 0.860 29.524 28.738 -0.124 0.000 1.040 72 Q HN 0.632 nan 8.270 nan 0.000 0.521 73 I N 1.346 121.875 120.570 -0.068 0.000 2.512 73 I HA 0.292 4.667 4.170 0.341 0.000 0.287 73 I C -1.531 174.662 176.117 0.126 0.000 1.069 73 I CA -0.790 60.500 61.300 -0.017 0.000 1.056 73 I CB 1.875 39.741 38.000 -0.224 0.000 1.229 73 I HN -0.073 nan 8.210 nan 0.000 0.429 74 L N 8.498 129.793 121.223 0.119 0.000 2.415 74 L HA 0.491 5.036 4.340 0.341 0.000 0.268 74 L C -2.435 174.510 176.870 0.125 0.000 0.984 74 L CA -1.392 53.510 54.840 0.103 0.000 0.853 74 L CB 1.558 43.642 42.059 0.041 0.000 1.215 74 L HN 0.281 nan 8.230 nan 0.000 0.419 75 P HA 0.154 nan 4.420 nan 0.000 0.275 75 P C -1.015 176.328 177.300 0.071 0.000 1.228 75 P CA -0.392 62.827 63.100 0.198 0.000 0.786 75 P CB 0.814 32.673 31.700 0.266 0.000 0.927 76 K N 2.902 123.327 120.400 0.042 0.000 2.540 76 K HA 0.478 5.003 4.320 0.341 0.000 0.218 76 K C -0.332 176.258 176.600 -0.016 0.000 1.017 76 K CA -0.239 56.049 56.287 0.001 0.000 1.029 76 K CB 0.943 33.435 32.500 -0.013 0.000 1.348 76 K HN 0.500 nan 8.250 nan 0.000 0.508 77 M N 2.319 121.912 119.600 -0.012 0.000 2.267 77 M HA 0.251 4.935 4.480 0.341 0.000 0.289 77 M C -0.609 175.677 176.300 -0.024 0.000 1.043 77 M CA -0.354 54.933 55.300 -0.021 0.000 0.928 77 M CB 2.011 34.608 32.600 -0.006 0.000 1.613 77 M HN 0.539 nan 8.290 nan 0.000 0.450 78 T N -0.132 114.404 114.554 -0.030 0.000 2.923 78 T HA 0.434 4.989 4.350 0.341 0.000 0.281 78 T C 0.797 175.480 174.700 -0.027 0.000 0.995 78 T CA -0.669 61.415 62.100 -0.027 0.000 0.985 78 T CB 1.165 70.016 68.868 -0.028 0.000 1.114 78 T HN 0.679 nan 8.240 nan 0.000 0.548 79 E N 0.577 120.762 120.200 -0.025 0.000 2.160 79 E HA -0.169 4.386 4.350 0.341 0.000 0.195 79 E C 1.843 178.426 176.600 -0.029 0.000 0.991 79 E CA 1.400 57.785 56.400 -0.025 0.000 0.810 79 E CB -0.146 29.540 29.700 -0.023 0.000 0.742 79 E HN 0.782 nan 8.360 nan 0.000 0.466 80 E N 0.535 120.717 120.200 -0.031 0.000 2.204 80 E HA -0.140 4.415 4.350 0.341 0.000 0.195 80 E C 1.097 177.672 176.600 -0.043 0.000 0.990 80 E CA 0.686 57.065 56.400 -0.035 0.000 0.821 80 E CB 0.056 29.736 29.700 -0.033 0.000 0.750 80 E HN 0.213 nan 8.360 nan 0.000 0.477 81 D N 0.485 120.859 120.400 -0.043 0.000 2.355 81 D HA -0.006 4.839 4.640 0.341 0.000 0.218 81 D C 0.191 176.466 176.300 -0.041 0.000 1.004 81 D CA 0.269 54.239 54.000 -0.051 0.000 0.880 81 D CB 0.052 40.818 40.800 -0.057 0.000 0.911 81 D HN 0.043 nan 8.370 nan 0.000 0.528 82 R N 0.809 121.289 120.500 -0.032 0.000 2.522 82 R HA 0.016 4.561 4.340 0.341 0.000 0.284 82 R C 1.411 177.700 176.300 -0.018 0.000 1.032 82 R CA -0.357 55.730 56.100 -0.023 0.000 1.049 82 R CB 0.770 31.054 30.300 -0.027 0.000 0.956 82 R HN -0.047 nan 8.270 nan 0.000 0.422 83 I N 4.255 124.829 120.570 0.007 0.000 2.248 83 I HA -0.269 4.106 4.170 0.341 0.000 0.248 83 I C 1.667 177.798 176.117 0.024 0.000 1.107 83 I CA 1.506 62.833 61.300 0.046 0.000 1.373 83 I CB 0.125 38.219 38.000 0.157 0.000 1.055 83 I HN 0.512 nan 8.210 nan 0.000 0.418 84 V N 0.648 120.540 119.914 -0.036 0.000 2.427 84 V HA -0.286 4.039 4.120 0.341 0.000 0.248 84 V C 2.088 178.159 176.094 -0.039 0.000 1.051 84 V CA 2.373 64.632 62.300 -0.067 0.000 1.048 84 V CB -1.065 30.687 31.823 -0.119 0.000 0.666 84 V HN 0.517 nan 8.190 nan 0.000 0.456 85 N N -0.025 118.651 118.700 -0.039 0.000 2.171 85 N HA -0.053 4.892 4.740 0.341 0.000 0.184 85 N C 1.864 177.345 175.510 -0.049 0.000 1.021 85 N CA 1.182 54.208 53.050 -0.041 0.000 0.854 85 N CB -0.152 38.312 38.487 -0.039 0.000 0.994 85 N HN 0.375 nan 8.380 nan 0.000 0.426 86 I N 1.323 121.862 120.570 -0.052 0.000 2.118 86 I HA -0.307 4.068 4.170 0.341 0.000 0.241 86 I C 2.071 178.132 176.117 -0.092 0.000 1.070 86 I CA 1.253 62.501 61.300 -0.086 0.000 1.327 86 I CB -0.321 37.631 38.000 -0.079 0.000 1.034 86 I HN 0.166 nan 8.210 nan 0.000 0.405 87 L N 0.337 121.547 121.223 -0.021 0.000 2.046 87 L HA -0.233 4.312 4.340 0.341 0.000 0.208 87 L C 2.626 179.504 176.870 0.013 0.000 1.077 87 L CA 1.181 56.045 54.840 0.039 0.000 0.747 87 L CB -0.553 41.584 42.059 0.129 0.000 0.896 87 L HN 0.188 nan 8.230 nan 0.000 0.432 88 K N 0.808 121.201 120.400 -0.012 0.000 2.063 88 K HA -0.180 4.345 4.320 0.341 0.000 0.208 88 K C 2.132 178.698 176.600 -0.056 0.000 1.048 88 K CA 1.614 57.884 56.287 -0.028 0.000 0.928 88 K CB -0.161 32.320 32.500 -0.031 0.000 0.713 88 K HN 0.137 nan 8.250 nan 0.000 0.442 89 R N -0.351 120.106 120.500 -0.072 0.000 2.092 89 R HA -0.064 4.480 4.340 0.341 0.000 0.231 89 R C 2.306 178.541 176.300 -0.107 0.000 1.119 89 R CA 1.308 57.361 56.100 -0.079 0.000 0.970 89 R CB -0.637 29.612 30.300 -0.084 0.000 0.864 89 R HN 0.156 nan 8.270 nan 0.000 0.440 90 V N -0.087 119.712 119.914 -0.191 0.000 2.548 90 V HA 0.019 4.344 4.120 0.341 0.000 0.249 90 V C 1.103 177.084 176.094 -0.189 0.000 1.055 90 V CA 2.142 64.294 62.300 -0.248 0.000 1.065 90 V CB 0.209 31.779 31.823 -0.421 0.000 0.681 90 V HN 0.652 nan 8.190 nan 0.000 0.462 91 G N -1.962 106.704 108.800 -0.223 0.000 2.174 91 G HA2 -0.122 4.043 3.960 0.341 0.000 0.140 91 G HA3 -0.122 4.043 3.960 0.341 0.000 0.140 91 G C -0.367 174.229 174.900 -0.506 0.000 1.031 91 G CA -0.053 44.839 45.100 -0.347 0.000 0.728 91 G HN 0.513 nan 8.290 nan 0.000 0.496 92 Y N 0.171 120.461 120.300 -0.016 0.000 2.545 92 Y HA 0.660 5.411 4.550 0.334 0.000 0.348 92 Y C 0.350 176.251 175.900 0.002 0.000 1.002 92 Y CA -1.047 57.055 58.100 0.002 0.000 1.039 92 Y CB 1.623 40.095 38.460 0.019 0.000 1.271 92 Y HN 0.116 nan 8.280 nan 0.000 0.467 93 E N 2.475 122.797 120.200 0.204 0.000 2.222 93 E HA 0.260 4.815 4.350 0.341 0.000 0.267 93 E C -2.069 174.603 176.600 0.120 0.000 0.963 93 E CA -2.095 54.367 56.400 0.103 0.000 0.837 93 E CB 1.507 31.237 29.700 0.051 0.000 1.183 93 E HN 0.322 nan 8.360 nan 0.000 0.403 94 P HA -0.208 nan 4.420 nan 0.000 0.216 94 P C 0.289 177.688 177.300 0.166 0.000 1.154 94 P CA 1.316 64.480 63.100 0.106 0.000 0.865 94 P CB 0.198 31.733 31.700 -0.275 0.000 0.789 95 D N -1.434 119.010 120.400 0.073 0.000 2.371 95 D HA -0.086 4.759 4.640 0.341 0.000 0.221 95 D C 1.151 177.479 176.300 0.047 0.000 0.986 95 D CA 0.722 54.755 54.000 0.056 0.000 0.899 95 D CB -0.577 40.239 40.800 0.026 0.000 0.902 95 D HN 0.194 nan 8.370 nan 0.000 0.530 96 D N -0.048 120.394 120.400 0.070 0.000 2.312 96 D HA -0.009 4.836 4.640 0.341 0.000 0.211 96 D C 0.812 177.088 176.300 -0.041 0.000 0.964 96 D CA 0.209 54.245 54.000 0.060 0.000 0.877 96 D CB 0.377 41.293 40.800 0.194 0.000 0.924 96 D HN 0.251 nan 8.370 nan 0.000 0.515 97 L N 1.197 122.389 121.223 -0.052 0.000 2.380 97 L HA 0.074 4.618 4.340 0.341 0.000 0.273 97 L C 1.543 178.322 176.870 -0.151 0.000 1.138 97 L CA -0.512 54.245 54.840 -0.138 0.000 0.832 97 L CB 1.335 43.329 42.059 -0.108 0.000 1.124 97 L HN -0.080 nan 8.230 nan 0.000 0.454 98 L N 3.974 125.074 121.223 -0.205 0.000 2.044 98 L HA 0.036 4.581 4.340 0.341 0.000 0.205 98 L C -0.398 176.138 176.870 -0.556 0.000 1.075 98 L CA 1.710 56.336 54.840 -0.357 0.000 0.747 98 L CB 0.035 41.908 42.059 -0.311 0.000 0.903 98 L HN 0.388 nan 8.230 nan 0.000 0.435 99 Y N -1.286 118.970 120.300 -0.074 0.000 2.562 99 Y HA 0.517 5.268 4.550 0.336 0.000 0.345 99 Y C -0.393 175.419 175.900 -0.147 0.000 1.045 99 Y CA -1.703 56.349 58.100 -0.079 0.000 1.028 99 Y CB 1.307 39.744 38.460 -0.039 0.000 1.297 99 Y HN -0.320 nan 8.280 nan 0.000 0.463 100 I N 3.749 124.328 120.570 0.015 0.000 2.412 100 I HA 0.402 4.777 4.170 0.341 0.000 0.296 100 I C -0.336 175.761 176.117 -0.033 0.000 0.987 100 I CA -0.918 60.301 61.300 -0.135 0.000 1.180 100 I CB 1.274 39.093 38.000 -0.303 0.000 1.340 100 I HN 0.497 nan 8.210 nan 0.000 0.455 101 I N 4.302 124.850 120.570 -0.036 0.000 2.362 101 I HA 0.216 4.591 4.170 0.341 0.000 0.289 101 I C 0.107 176.230 176.117 0.011 0.000 0.994 101 I CA -0.218 61.072 61.300 -0.017 0.000 1.158 101 I CB 1.469 39.460 38.000 -0.016 0.000 1.315 101 I HN 0.454 nan 8.210 nan 0.000 0.451 102 S N 3.569 119.288 115.700 0.032 0.000 2.410 102 S HA 0.078 4.753 4.470 0.341 0.000 0.304 102 S C 1.239 175.880 174.600 0.068 0.000 1.095 102 S CA -0.610 57.637 58.200 0.078 0.000 1.089 102 S CB 1.264 64.531 63.200 0.112 0.000 0.968 102 S HN 0.840 nan 8.310 nan 0.000 0.480 103 S N 2.422 118.179 115.700 0.095 0.000 2.383 103 S HA -0.135 4.540 4.470 0.341 0.000 0.229 103 S C 0.716 175.329 174.600 0.020 0.000 1.030 103 S CA 1.129 59.326 58.200 -0.005 0.000 1.002 103 S CB -0.525 62.709 63.200 0.057 0.000 0.829 103 S HN 0.929 nan 8.310 nan 0.000 0.467 104 H N -1.538 117.491 119.070 -0.067 0.000 2.887 104 H HA 0.393 5.152 4.556 0.338 0.000 0.290 104 H C -0.753 174.648 175.328 0.122 0.000 1.429 104 H CA -1.138 54.903 56.048 -0.012 0.000 1.137 104 H CB 0.160 29.896 29.762 -0.043 0.000 1.824 104 H HN 0.129 nan 8.280 nan 0.000 0.520 105 L N 0.602 121.913 121.223 0.147 0.000 2.818 105 L HA 0.247 4.792 4.340 0.341 0.000 0.243 105 L C 0.550 177.659 176.870 0.399 0.000 1.185 105 L CA -0.230 54.762 54.840 0.253 0.000 0.988 105 L CB -0.568 41.612 42.059 0.203 0.000 1.292 105 L HN 0.426 nan 8.230 nan 0.000 0.519 106 H N -0.410 118.694 119.070 0.057 0.000 2.836 106 H HA -0.090 4.670 4.556 0.341 0.000 0.368 106 H C 1.201 176.638 175.328 0.182 0.000 1.164 106 H CA 0.072 56.164 56.048 0.073 0.000 1.425 106 H CB 0.846 30.655 29.762 0.078 0.000 1.414 106 H HN 0.231 nan 8.280 nan 0.000 0.614 107 F N 1.089 121.176 119.950 0.228 0.000 2.293 107 F HA -0.139 4.596 4.527 0.348 0.000 0.300 107 F C 1.373 177.278 175.800 0.176 0.000 1.086 107 F CA 0.710 58.832 58.000 0.203 0.000 1.375 107 F CB 0.029 39.166 39.000 0.229 0.000 1.045 107 F HN 0.461 nan 8.300 nan 0.000 0.516 108 D N -1.687 118.199 120.400 -0.857 0.000 2.342 108 D HA -0.033 4.812 4.640 0.341 0.000 0.221 108 D C 1.160 177.154 176.300 -0.510 0.000 1.101 108 D CA 0.235 53.745 54.000 -0.817 0.000 0.837 108 D CB -1.139 39.084 40.800 -0.962 0.000 0.938 108 D HN 0.513 nan 8.370 nan 0.000 0.508 109 H N -0.436 118.571 119.070 -0.105 0.000 3.017 109 H HA 0.454 5.211 4.556 0.336 0.000 0.255 109 H C 0.744 176.081 175.328 0.015 0.000 0.990 109 H CA 0.651 56.687 56.048 -0.019 0.000 1.205 109 H CB 1.174 30.887 29.762 -0.082 0.000 1.460 109 H HN 0.286 nan 8.280 nan 0.000 0.478 110 A N 0.431 123.333 122.820 0.136 0.000 2.635 110 A HA 0.332 4.857 4.320 0.341 0.000 0.279 110 A C 2.083 179.763 177.584 0.159 0.000 1.122 110 A CA 0.501 52.632 52.037 0.157 0.000 0.965 110 A CB -0.096 19.018 19.000 0.190 0.000 1.221 110 A HN 0.290 nan 8.150 nan 0.000 0.566 111 G N 0.183 109.054 108.800 0.118 0.000 2.470 111 G HA2 0.088 4.253 3.960 0.341 0.000 0.220 111 G HA3 0.088 4.253 3.960 0.341 0.000 0.220 111 G C 1.196 176.173 174.900 0.128 0.000 1.121 111 G CA 1.226 46.408 45.100 0.137 0.000 0.766 111 G HN 0.726 nan 8.290 nan 0.000 0.553 112 G N 0.044 108.924 108.800 0.133 0.000 3.141 112 G HA2 0.026 4.191 3.960 0.341 0.000 0.218 112 G HA3 0.026 4.191 3.960 0.341 0.000 0.218 112 G C 1.312 176.375 174.900 0.270 0.000 1.170 112 G CA 0.035 45.236 45.100 0.168 0.000 0.769 112 G HN 0.252 nan 8.290 nan 0.000 0.546 113 N N 1.455 120.306 118.700 0.251 0.000 2.223 113 N HA -0.087 4.858 4.740 0.341 0.000 0.185 113 N C 2.361 178.029 175.510 0.265 0.000 1.016 113 N CA 1.231 54.464 53.050 0.306 0.000 0.863 113 N CB -0.372 38.246 38.487 0.218 0.000 0.983 113 N HN 0.279 nan 8.380 nan 0.000 0.429 114 G N -0.014 108.874 108.800 0.147 0.000 2.498 114 G HA2 -0.136 4.029 3.960 0.341 0.000 0.219 114 G HA3 -0.136 4.029 3.960 0.341 0.000 0.219 114 G C 1.465 176.354 174.900 -0.018 0.000 1.119 114 G CA 0.842 45.984 45.100 0.070 0.000 0.766 114 G HN 0.420 nan 8.290 nan 0.000 0.552 115 A N -0.003 122.745 122.820 -0.120 0.000 2.067 115 A HA 0.317 4.842 4.320 0.341 0.000 0.219 115 A C 0.459 177.688 177.584 -0.591 0.000 1.158 115 A CA 0.219 52.001 52.037 -0.425 0.000 0.661 115 A CB -0.213 18.380 19.000 -0.678 0.000 0.801 115 A HN 0.234 nan 8.150 nan 0.000 0.452 116 F N 0.398 120.339 119.950 -0.016 0.000 2.291 116 F HA 0.296 5.030 4.527 0.346 0.000 0.368 116 F C 1.439 177.211 175.800 -0.047 0.000 1.085 116 F CA 0.112 58.095 58.000 -0.030 0.000 1.165 116 F CB 1.064 40.047 39.000 -0.029 0.000 1.429 116 F HN 0.102 nan 8.300 nan 0.000 0.503 117 T N -3.043 111.539 114.554 0.047 0.000 3.040 117 T HA 0.099 4.654 4.350 0.341 0.000 0.250 117 T C 1.082 175.793 174.700 0.019 0.000 1.058 117 T CA 0.281 62.392 62.100 0.020 0.000 0.988 117 T CB 0.058 68.926 68.868 0.001 0.000 0.993 117 T HN 0.320 nan 8.240 nan 0.000 0.519 118 N N 0.876 119.598 118.700 0.037 0.000 2.516 118 N HA 0.096 5.041 4.740 0.341 0.000 0.197 118 N C 0.059 175.584 175.510 0.024 0.000 1.064 118 N CA 0.365 53.429 53.050 0.023 0.000 0.866 118 N CB 0.289 38.785 38.487 0.016 0.000 1.255 118 N HN 0.303 nan 8.380 nan 0.000 0.447 119 T N 4.308 118.896 114.554 0.057 0.000 2.902 119 T HA 0.159 4.714 4.350 0.341 0.000 0.301 119 T C -2.510 172.204 174.700 0.025 0.000 1.012 119 T CA -0.666 61.451 62.100 0.030 0.000 1.151 119 T CB 1.125 70.029 68.868 0.061 0.000 0.946 119 T HN 0.038 nan 8.240 nan 0.000 0.542 120 P HA 0.232 nan 4.420 nan 0.000 0.268 120 P C -0.522 176.842 177.300 0.107 0.000 1.204 120 P CA -0.104 63.059 63.100 0.104 0.000 0.768 120 P CB 0.261 32.105 31.700 0.240 0.000 0.842 121 I N 4.464 125.054 120.570 0.033 0.000 2.328 121 I HA 0.294 4.669 4.170 0.341 0.000 0.287 121 I C 0.365 176.521 176.117 0.066 0.000 1.012 121 I CA -0.588 60.730 61.300 0.030 0.000 1.195 121 I CB 0.610 38.603 38.000 -0.012 0.000 1.350 121 I HN 0.141 nan 8.210 nan 0.000 0.464 122 I N 7.403 127.975 120.570 0.003 0.000 2.352 122 I HA 0.312 4.687 4.170 0.341 0.000 0.290 122 I C -0.399 175.691 176.117 -0.045 0.000 1.036 122 I CA -0.277 60.969 61.300 -0.089 0.000 1.336 122 I CB 0.850 38.729 38.000 -0.203 0.000 1.407 122 I HN 0.235 nan 8.210 nan 0.000 0.497 123 V N 5.476 125.360 119.914 -0.050 0.000 2.932 123 V HA 0.251 4.575 4.120 0.341 0.000 0.307 123 V C -0.324 175.731 176.094 -0.064 0.000 1.147 123 V CA -1.035 61.263 62.300 -0.003 0.000 0.951 123 V CB 2.039 33.916 31.823 0.090 0.000 1.031 123 V HN 0.547 nan 8.190 nan 0.000 0.426 124 Q N 2.076 121.861 119.800 -0.026 0.000 2.364 124 Q HA 0.212 4.757 4.340 0.341 0.000 0.267 124 Q C 1.190 177.172 176.000 -0.031 0.000 0.999 124 Q CA 0.029 55.807 55.803 -0.041 0.000 0.886 124 Q CB 1.108 29.890 28.738 0.073 0.000 1.243 124 Q HN 0.685 nan 8.270 nan 0.000 0.415 125 R N 1.434 121.886 120.500 -0.080 0.000 2.091 125 R HA -0.174 4.371 4.340 0.341 0.000 0.238 125 R C 1.820 178.130 176.300 0.017 0.000 1.136 125 R CA 2.262 58.333 56.100 -0.049 0.000 0.959 125 R CB -0.105 30.145 30.300 -0.084 0.000 0.856 125 R HN 0.826 nan 8.270 nan 0.000 0.437 126 T N -1.954 112.614 114.554 0.022 0.000 2.962 126 T HA -0.095 4.460 4.350 0.341 0.000 0.270 126 T C 1.610 176.312 174.700 0.004 0.000 1.088 126 T CA 1.235 63.363 62.100 0.047 0.000 1.127 126 T CB -0.043 68.906 68.868 0.134 0.000 0.883 126 T HN 0.276 nan 8.240 nan 0.000 0.493 127 E N 0.569 120.781 120.200 0.020 0.000 2.051 127 E HA -0.033 4.522 4.350 0.341 0.000 0.189 127 E C 1.822 178.325 176.600 -0.161 0.000 0.979 127 E CA 0.667 57.040 56.400 -0.045 0.000 0.803 127 E CB -0.649 29.070 29.700 0.033 0.000 0.761 127 E HN 0.615 nan 8.360 nan 0.000 0.451 128 Y N 1.357 121.530 120.300 -0.212 0.000 2.128 128 Y HA -0.223 4.531 4.550 0.340 0.000 0.284 128 Y C 1.991 177.728 175.900 -0.271 0.000 1.154 128 Y CA 2.187 60.114 58.100 -0.287 0.000 1.149 128 Y CB -0.009 38.273 38.460 -0.298 0.000 0.976 128 Y HN 0.052 nan 8.280 nan 0.000 0.505 129 E N 0.281 120.437 120.200 -0.074 0.000 2.077 129 E HA -0.203 4.352 4.350 0.341 0.000 0.193 129 E C 2.409 178.911 176.600 -0.163 0.000 0.989 129 E CA 1.155 57.508 56.400 -0.078 0.000 0.800 129 E CB -0.761 28.956 29.700 0.029 0.000 0.746 129 E HN 0.589 nan 8.360 nan 0.000 0.452 130 A N 1.310 123.974 122.820 -0.261 0.000 1.902 130 A HA -0.084 4.441 4.320 0.341 0.000 0.217 130 A C 2.383 179.522 177.584 -0.742 0.000 1.181 130 A CA 2.033 53.804 52.037 -0.443 0.000 0.623 130 A CB -0.547 18.221 19.000 -0.388 0.000 0.818 130 A HN 0.259 nan 8.150 nan 0.000 0.443 131 A N -0.404 121.838 122.820 -0.964 0.000 2.067 131 A HA 0.056 4.581 4.320 0.341 0.000 0.219 131 A C 1.981 179.227 177.584 -0.564 0.000 1.158 131 A CA 1.182 52.511 52.037 -1.181 0.000 0.661 131 A CB -0.556 17.825 19.000 -1.032 0.000 0.801 131 A HN 0.485 nan 8.150 nan 0.000 0.452 132 L N -0.658 120.286 121.223 -0.465 0.000 2.362 132 L HA -0.114 4.431 4.340 0.341 0.000 0.219 132 L C 2.207 179.039 176.870 -0.063 0.000 1.134 132 L CA 1.415 56.103 54.840 -0.253 0.000 0.807 132 L CB -0.396 41.531 42.059 -0.220 0.000 0.927 132 L HN 0.836 nan 8.230 nan 0.000 0.447 133 H N -2.874 116.118 119.070 -0.131 0.000 3.899 133 H HA 0.220 4.982 4.556 0.342 0.000 0.260 133 H C 0.565 175.896 175.328 0.005 0.000 1.122 133 H CA -0.558 55.458 56.048 -0.052 0.000 1.165 133 H CB 0.425 30.155 29.762 -0.053 0.000 1.503 133 H HN 0.131 nan 8.280 nan 0.000 0.671 134 R N 2.255 122.500 120.500 -0.425 0.000 2.490 134 R HA 0.055 4.600 4.340 0.341 0.000 0.280 134 R C 1.161 177.496 176.300 0.059 0.000 1.077 134 R CA 0.525 56.543 56.100 -0.138 0.000 1.065 134 R CB 1.094 31.354 30.300 -0.067 0.000 1.003 134 R HN 0.557 nan 8.270 nan 0.000 0.470 135 E N 2.201 122.383 120.200 -0.030 0.000 2.347 135 E HA -0.167 4.388 4.350 0.341 0.000 0.196 135 E C 0.715 177.337 176.600 0.037 0.000 1.008 135 E CA 0.837 57.197 56.400 -0.067 0.000 0.852 135 E CB 0.123 29.641 29.700 -0.304 0.000 0.783 135 E HN 0.616 nan 8.360 nan 0.000 0.505 136 E N 0.842 121.057 120.200 0.026 0.000 2.502 136 E HA -0.104 4.451 4.350 0.341 0.000 0.194 136 E C -0.518 175.967 176.600 -0.191 0.000 1.062 136 E CA 0.021 56.425 56.400 0.006 0.000 0.867 136 E CB -0.312 29.324 29.700 -0.107 0.000 0.888 136 E HN 0.415 nan 8.360 nan 0.000 0.510 137 Y N 1.113 121.467 120.300 0.090 0.000 2.341 137 Y HA 0.330 5.084 4.550 0.340 0.000 0.340 137 Y C 0.882 176.849 175.900 0.110 0.000 0.997 137 Y CA -0.758 57.404 58.100 0.103 0.000 1.149 137 Y CB 1.150 39.633 38.460 0.037 0.000 1.171 137 Y HN -0.181 nan 8.280 nan 0.000 0.494 138 M N 3.609 123.382 119.600 0.288 0.000 2.242 138 M HA 0.116 4.801 4.480 0.341 0.000 0.344 138 M C 1.136 177.561 176.300 0.208 0.000 1.140 138 M CA -0.478 54.968 55.300 0.244 0.000 1.160 138 M CB 0.884 33.654 32.600 0.284 0.000 1.491 138 M HN 0.628 nan 8.290 nan 0.000 0.459 139 K N 1.899 122.390 120.400 0.152 0.000 2.152 139 K HA -0.157 4.367 4.320 0.341 0.000 0.206 139 K C 1.428 178.101 176.600 0.121 0.000 1.048 139 K CA 1.657 58.011 56.287 0.112 0.000 0.933 139 K CB -0.274 32.278 32.500 0.085 0.000 0.721 139 K HN 0.621 nan 8.250 nan 0.000 0.447 140 E N -0.253 120.032 120.200 0.142 0.000 2.265 140 E HA -0.128 4.427 4.350 0.341 0.000 0.196 140 E C 1.448 178.150 176.600 0.169 0.000 0.996 140 E CA 0.889 57.375 56.400 0.144 0.000 0.832 140 E CB -0.179 29.612 29.700 0.152 0.000 0.756 140 E HN 0.215 nan 8.360 nan 0.000 0.491 141 C N -0.132 119.286 119.300 0.197 0.000 2.791 141 C HA 0.334 4.999 4.460 0.341 0.000 0.270 141 C C 0.954 176.053 174.990 0.182 0.000 1.257 141 C CA -0.491 58.658 59.018 0.219 0.000 1.699 141 C CB -0.446 27.467 27.740 0.289 0.000 1.904 141 C HN 0.283 nan 8.230 nan 0.000 0.603 142 I N 0.401 121.051 120.570 0.133 0.000 2.944 142 I HA 0.368 4.743 4.170 0.341 0.000 0.330 142 I C -0.130 176.047 176.117 0.101 0.000 1.482 142 I CA -0.407 60.925 61.300 0.054 0.000 0.880 142 I CB -0.299 37.619 38.000 -0.136 0.000 1.728 142 I HN 0.045 nan 8.210 nan 0.000 0.561 143 L N 3.841 125.174 121.223 0.183 0.000 2.525 143 L HA 0.196 4.741 4.340 0.341 0.000 0.278 143 L C -0.783 176.183 176.870 0.160 0.000 1.218 143 L CA -0.687 54.232 54.840 0.132 0.000 0.878 143 L CB 0.181 42.314 42.059 0.122 0.000 1.127 143 L HN 0.206 nan 8.230 nan 0.000 0.492 144 P HA -0.102 nan 4.420 nan 0.000 0.225 144 P C 0.589 177.785 177.300 -0.174 0.000 1.156 144 P CA 1.384 64.373 63.100 -0.185 0.000 0.787 144 P CB 0.160 31.526 31.700 -0.557 0.000 0.802 145 H N -1.524 117.651 119.070 0.175 0.000 2.528 145 H HA 0.289 5.050 4.556 0.341 0.000 0.282 145 H C 0.834 176.177 175.328 0.026 0.000 1.097 145 H CA -0.560 55.552 56.048 0.106 0.000 1.121 145 H CB -0.168 29.634 29.762 0.067 0.000 1.590 145 H HN 0.020 nan 8.280 nan 0.000 0.553 146 L N 0.728 121.944 121.223 -0.013 0.000 2.472 146 L HA 0.038 4.583 4.340 0.341 0.000 0.260 146 L C 1.016 177.701 176.870 -0.308 0.000 1.209 146 L CA 0.041 54.730 54.840 -0.253 0.000 0.817 146 L CB 0.528 42.251 42.059 -0.560 0.000 1.106 146 L HN 0.410 nan 8.230 nan 0.000 0.479 147 N N 0.470 119.026 118.700 -0.241 0.000 3.050 147 N HA 0.072 5.017 4.740 0.341 0.000 0.289 147 N C -1.033 174.391 175.510 -0.144 0.000 1.209 147 N CA -0.436 52.544 53.050 -0.117 0.000 1.154 147 N CB 0.073 38.535 38.487 -0.041 0.000 1.444 147 N HN 0.297 nan 8.380 nan 0.000 0.529 148 Y N 1.381 121.686 120.300 0.008 0.000 2.497 148 Y HA 0.005 4.759 4.550 0.340 0.000 0.334 148 Y C 0.816 176.669 175.900 -0.077 0.000 1.199 148 Y CA 0.099 58.172 58.100 -0.046 0.000 1.425 148 Y CB 0.653 39.032 38.460 -0.134 0.000 1.291 148 Y HN 0.221 nan 8.280 nan 0.000 0.562 149 K N 4.865 125.314 120.400 0.081 0.000 2.478 149 K HA 0.428 4.953 4.320 0.341 0.000 0.236 149 K C -1.274 175.257 176.600 -0.114 0.000 1.021 149 K CA -0.197 56.076 56.287 -0.023 0.000 1.010 149 K CB 0.005 32.490 32.500 -0.024 0.000 1.331 149 K HN 0.653 nan 8.250 nan 0.000 0.470 150 I N 6.613 127.093 120.570 -0.150 0.000 2.496 150 I HA 0.189 4.564 4.170 0.341 0.000 0.285 150 I C 0.457 176.430 176.117 -0.240 0.000 1.080 150 I CA -0.469 60.702 61.300 -0.216 0.000 1.404 150 I CB 0.496 38.324 38.000 -0.286 0.000 1.403 150 I HN 0.538 nan 8.210 nan 0.000 0.539 151 I N 2.658 123.060 120.570 -0.280 0.000 2.957 151 I HA 0.645 5.020 4.170 0.341 0.000 0.310 151 I C -0.976 174.995 176.117 -0.244 0.000 1.063 151 I CA -0.818 60.283 61.300 -0.331 0.000 1.033 151 I CB 2.159 39.789 38.000 -0.618 0.000 1.230 151 I HN 0.453 nan 8.210 nan 0.000 0.447 152 E N 2.543 122.616 120.200 -0.211 0.000 2.279 152 E HA 0.601 5.156 4.350 0.341 0.000 0.252 152 E C -0.089 176.356 176.600 -0.259 0.000 0.894 152 E CA -0.365 55.890 56.400 -0.242 0.000 0.785 152 E CB 1.669 31.267 29.700 -0.170 0.000 1.237 152 E HN 1.145 nan 8.360 nan 0.000 0.418 153 G N 3.238 111.767 108.800 -0.451 0.000 2.545 153 G HA2 -0.209 3.956 3.960 0.341 0.000 0.216 153 G HA3 -0.209 3.956 3.960 0.341 0.000 0.216 153 G C -0.830 174.033 174.900 -0.062 0.000 1.314 153 G CA -0.862 44.035 45.100 -0.338 0.000 0.906 153 G HN 0.488 nan 8.290 nan 0.000 0.563 154 D N -0.252 120.173 120.400 0.040 0.000 2.382 154 D HA 0.599 5.444 4.640 0.341 0.000 0.240 154 D C -0.231 176.157 176.300 0.148 0.000 1.146 154 D CA 0.938 54.996 54.000 0.097 0.000 0.897 154 D CB 0.966 41.805 40.800 0.065 0.000 1.197 154 D HN 0.669 nan 8.370 nan 0.000 0.432 155 Y N -0.202 120.080 120.300 -0.030 0.000 2.474 155 Y HA 0.154 4.906 4.550 0.337 0.000 0.326 155 Y C -1.226 174.646 175.900 -0.046 0.000 1.160 155 Y CA -0.827 57.242 58.100 -0.050 0.000 1.056 155 Y CB 1.405 39.822 38.460 -0.072 0.000 1.330 155 Y HN 0.305 nan 8.280 nan 0.000 0.447 156 E N 4.466 124.379 120.200 -0.478 0.000 2.115 156 E HA 0.438 4.993 4.350 0.341 0.000 0.282 156 E C -0.664 175.648 176.600 -0.480 0.000 0.987 156 E CA -0.317 55.879 56.400 -0.340 0.000 0.797 156 E CB 1.275 30.825 29.700 -0.250 0.000 1.086 156 E HN 0.676 nan 8.360 nan 0.000 0.397 157 V N 4.395 124.207 119.914 -0.169 0.000 2.331 157 V HA -0.028 4.297 4.120 0.341 0.000 0.242 157 V C 0.748 176.796 176.094 -0.076 0.000 1.034 157 V CA 1.264 63.494 62.300 -0.116 0.000 1.027 157 V CB 0.171 31.960 31.823 -0.057 0.000 0.667 157 V HN 0.664 nan 8.190 nan 0.000 0.457 158 V N -5.187 114.714 119.914 -0.022 0.000 3.206 158 V HA 0.612 4.937 4.120 0.341 0.000 0.305 158 V C -3.172 172.919 176.094 -0.006 0.000 1.257 158 V CA -2.785 59.524 62.300 0.015 0.000 1.057 158 V CB 1.460 33.329 31.823 0.077 0.000 1.075 158 V HN 0.054 nan 8.190 nan 0.000 0.443 159 P HA 0.375 nan 4.420 nan 0.000 0.264 159 P C 0.927 178.234 177.300 0.011 0.000 1.193 159 P CA 2.053 65.153 63.100 -0.001 0.000 0.763 159 P CB 0.713 32.413 31.700 0.001 0.000 0.810 160 G N 1.442 110.255 108.800 0.022 0.000 2.195 160 G HA2 -0.187 3.978 3.960 0.341 0.000 0.246 160 G HA3 -0.187 3.978 3.960 0.341 0.000 0.246 160 G C -0.136 174.782 174.900 0.030 0.000 0.984 160 G CA -0.120 44.998 45.100 0.030 0.000 0.633 160 G HN 0.528 nan 8.290 nan 0.000 0.525 161 V N 2.319 122.249 119.914 0.026 0.000 2.357 161 V HA 0.546 4.871 4.120 0.341 0.000 0.281 161 V C -0.462 175.653 176.094 0.035 0.000 1.015 161 V CA -0.861 61.453 62.300 0.022 0.000 0.827 161 V CB 1.519 33.348 31.823 0.011 0.000 1.018 161 V HN 0.313 nan 8.190 nan 0.000 0.432 162 Q N 4.359 124.209 119.800 0.083 0.000 2.312 162 Q HA 0.642 5.187 4.340 0.341 0.000 0.263 162 Q C -0.923 175.138 176.000 0.102 0.000 0.995 162 Q CA -0.501 55.355 55.803 0.089 0.000 0.853 162 Q CB 3.198 32.011 28.738 0.125 0.000 1.300 162 Q HN 0.610 nan 8.270 nan 0.000 0.448 163 L N 3.017 124.301 121.223 0.101 0.000 2.295 163 L HA 0.510 5.055 4.340 0.341 0.000 0.285 163 L C -0.330 176.610 176.870 0.117 0.000 1.035 163 L CA -0.578 54.325 54.840 0.104 0.000 0.806 163 L CB 0.913 43.039 42.059 0.112 0.000 1.214 163 L HN 0.319 nan 8.230 nan 0.000 0.426 164 L N 3.599 124.895 121.223 0.123 0.000 2.305 164 L HA 0.364 4.909 4.340 0.341 0.000 0.284 164 L C -0.614 176.371 176.870 0.191 0.000 1.013 164 L CA -0.592 54.332 54.840 0.140 0.000 0.819 164 L CB 1.463 43.598 42.059 0.127 0.000 1.227 164 L HN 0.474 nan 8.230 nan 0.000 0.417 165 Y N 3.198 123.534 120.300 0.061 0.000 2.537 165 Y HA 0.105 4.859 4.550 0.339 0.000 0.339 165 Y C 0.484 176.446 175.900 0.104 0.000 1.066 165 Y CA -0.144 57.996 58.100 0.067 0.000 1.357 165 Y CB 0.710 39.202 38.460 0.052 0.000 1.175 165 Y HN 0.614 nan 8.280 nan 0.000 0.525 166 T N 5.865 120.343 114.554 -0.127 0.000 3.658 166 T HA 0.324 4.878 4.350 0.341 0.000 0.245 166 T C -2.998 171.642 174.700 -0.100 0.000 1.292 166 T CA -1.760 60.312 62.100 -0.048 0.000 1.598 166 T CB 0.502 69.475 68.868 0.175 0.000 0.861 166 T HN 0.365 nan 8.240 nan 0.000 0.663 167 P HA 0.567 nan 4.420 nan 0.000 0.274 167 P C 0.914 178.197 177.300 -0.029 0.000 1.246 167 P CA 0.611 63.584 63.100 -0.212 0.000 0.795 167 P CB 1.232 32.713 31.700 -0.365 0.000 1.006 168 G N 0.568 109.430 108.800 0.102 0.000 3.736 168 G HA2 -0.230 3.935 3.960 0.341 0.000 0.196 168 G HA3 -0.230 3.935 3.960 0.341 0.000 0.196 168 G C 1.146 176.119 174.900 0.121 0.000 1.811 168 G CA 0.501 45.660 45.100 0.098 0.000 1.175 168 G HN 0.632 nan 8.290 nan 0.000 0.429 169 H N 2.163 121.200 119.070 -0.054 0.000 2.352 169 H HA 0.249 5.012 4.556 0.344 0.000 0.299 169 H C 1.518 176.944 175.328 0.164 0.000 1.097 169 H CA 2.875 58.886 56.048 -0.063 0.000 1.311 169 H CB -0.038 29.632 29.762 -0.152 0.000 1.377 169 H HN 0.815 nan 8.280 nan 0.000 0.504 170 S N -2.178 113.542 115.700 0.033 0.000 2.627 170 S HA 0.348 5.023 4.470 0.341 0.000 0.283 170 S C -2.263 172.354 174.600 0.028 0.000 1.127 170 S CA -1.213 56.995 58.200 0.015 0.000 0.863 170 S CB 2.285 65.438 63.200 -0.077 0.000 1.121 170 S HN -0.044 nan 8.310 nan 0.000 0.479 171 P HA 0.129 nan 4.420 nan 0.000 0.220 171 P C 0.820 178.137 177.300 0.028 0.000 1.148 171 P CA 1.418 64.365 63.100 -0.255 0.000 0.803 171 P CB -0.138 31.235 31.700 -0.546 0.000 0.782 172 G N -2.169 106.675 108.800 0.073 0.000 4.543 172 G HA2 0.056 4.221 3.960 0.341 0.000 0.286 172 G HA3 0.056 4.221 3.960 0.341 0.000 0.286 172 G C -0.680 174.330 174.900 0.183 0.000 1.112 172 G CA -0.137 45.098 45.100 0.224 0.000 0.870 172 G HN 0.219 nan 8.290 nan 0.000 0.540 173 H N 1.420 120.498 119.070 0.013 0.000 2.928 173 H HA 0.348 5.107 4.556 0.339 0.000 0.338 173 H C 0.501 175.836 175.328 0.012 0.000 1.047 173 H CA 0.615 56.647 56.048 -0.026 0.000 1.435 173 H CB 0.703 30.399 29.762 -0.111 0.000 1.428 173 H HN 0.432 nan 8.280 nan 0.000 0.590 174 Q N 2.968 122.487 119.800 -0.469 0.000 2.372 174 Q HA 0.535 5.080 4.340 0.341 0.000 0.273 174 Q C -1.219 174.637 176.000 -0.239 0.000 1.078 174 Q CA -1.195 54.517 55.803 -0.152 0.000 0.806 174 Q CB 2.237 30.983 28.738 0.013 0.000 1.332 174 Q HN 0.531 nan 8.270 nan 0.000 0.435 175 S N 1.371 117.084 115.700 0.022 0.000 2.745 175 S HA 0.689 5.363 4.470 0.341 0.000 0.292 175 S C -0.647 173.972 174.600 0.032 0.000 1.133 175 S CA -0.668 57.568 58.200 0.060 0.000 0.998 175 S CB 0.726 64.012 63.200 0.144 0.000 1.087 175 S HN 0.490 nan 8.310 nan 0.000 0.551 176 L N 1.362 122.579 121.223 -0.010 0.000 2.365 176 L HA 0.573 5.118 4.340 0.341 0.000 0.273 176 L C -1.059 175.830 176.870 0.033 0.000 1.000 176 L CA -0.211 54.620 54.840 -0.016 0.000 0.819 176 L CB 1.060 43.041 42.059 -0.130 0.000 1.284 176 L HN 0.598 nan 8.230 nan 0.000 0.418 177 F N 4.645 124.562 119.950 -0.055 0.000 2.403 177 F HA 0.664 5.415 4.527 0.374 0.000 0.355 177 F C -0.878 174.894 175.800 -0.046 0.000 1.119 177 F CA -0.551 57.422 58.000 -0.045 0.000 1.007 177 F CB 0.716 39.706 39.000 -0.017 0.000 1.194 177 F HN 0.160 nan 8.300 nan 0.000 0.443 178 I N 4.290 124.645 120.570 -0.358 0.000 2.530 178 I HA 0.302 4.677 4.170 0.341 0.000 0.297 178 I C -0.705 175.259 176.117 -0.255 0.000 1.011 178 I CA -0.798 60.382 61.300 -0.201 0.000 1.107 178 I CB 1.859 39.747 38.000 -0.186 0.000 1.285 178 I HN 0.495 nan 8.210 nan 0.000 0.436 179 E N 3.840 123.984 120.200 -0.094 0.000 2.113 179 E HA 0.395 4.950 4.350 0.341 0.000 0.273 179 E C -0.487 176.086 176.600 -0.046 0.000 0.924 179 E CA -0.389 55.973 56.400 -0.064 0.000 0.764 179 E CB 0.992 30.706 29.700 0.023 0.000 1.104 179 E HN 0.699 nan 8.360 nan 0.000 0.406 180 T N 0.389 114.913 114.554 -0.050 0.000 2.945 180 T HA 0.302 4.857 4.350 0.341 0.000 0.286 180 T C 0.980 175.676 174.700 -0.007 0.000 1.025 180 T CA -0.670 61.414 62.100 -0.027 0.000 1.039 180 T CB 1.581 70.438 68.868 -0.019 0.000 1.068 180 T HN 0.557 nan 8.240 nan 0.000 0.497 181 E N 0.131 120.334 120.200 0.004 0.000 2.110 181 E HA -0.184 4.371 4.350 0.341 0.000 0.193 181 E C 1.703 178.316 176.600 0.022 0.000 0.988 181 E CA 1.029 57.437 56.400 0.014 0.000 0.804 181 E CB 0.092 29.803 29.700 0.017 0.000 0.745 181 E HN 0.591 nan 8.360 nan 0.000 0.458 182 Q N -0.645 119.177 119.800 0.036 0.000 2.302 182 Q HA 0.084 4.629 4.340 0.341 0.000 0.202 182 Q C 1.544 177.543 176.000 -0.002 0.000 0.936 182 Q CA 0.778 56.595 55.803 0.024 0.000 0.886 182 Q CB 0.910 29.669 28.738 0.035 0.000 0.986 182 Q HN 0.116 nan 8.270 nan 0.000 0.487 183 S N -1.208 114.490 115.700 -0.003 0.000 2.604 183 S HA 0.391 5.065 4.470 0.341 0.000 0.235 183 S C 0.870 175.459 174.600 -0.020 0.000 1.043 183 S CA 0.243 58.435 58.200 -0.012 0.000 0.997 183 S CB 1.345 64.542 63.200 -0.005 0.000 0.956 183 S HN 0.526 nan 8.310 nan 0.000 0.535 184 G N 2.208 110.995 108.800 -0.021 0.000 2.527 184 G HA2 -0.257 3.908 3.960 0.341 0.000 0.268 184 G HA3 -0.257 3.908 3.960 0.341 0.000 0.268 184 G C -0.213 174.641 174.900 -0.076 0.000 1.175 184 G CA -0.187 44.897 45.100 -0.027 0.000 0.962 184 G HN 0.519 nan 8.290 nan 0.000 0.560 185 S N -0.076 115.567 115.700 -0.094 0.000 2.505 185 S HA 0.507 5.182 4.470 0.341 0.000 0.276 185 S C 0.115 174.516 174.600 -0.332 0.000 1.274 185 S CA -0.052 57.989 58.200 -0.266 0.000 1.053 185 S CB 1.458 64.592 63.200 -0.110 0.000 0.919 185 S HN 1.136 nan 8.310 nan 0.000 0.490 186 V N 4.506 124.114 119.914 -0.509 0.000 2.531 186 V HA 0.429 4.754 4.120 0.341 0.000 0.301 186 V C -0.668 175.144 176.094 -0.470 0.000 1.034 186 V CA -0.825 61.283 62.300 -0.319 0.000 0.865 186 V CB 1.697 33.437 31.823 -0.138 0.000 0.995 186 V HN 0.703 nan 8.190 nan 0.000 0.424 187 L N 6.502 127.552 121.223 -0.288 0.000 2.280 187 L HA 0.601 5.146 4.340 0.341 0.000 0.287 187 L C -0.730 176.030 176.870 -0.183 0.000 1.023 187 L CA 0.073 54.787 54.840 -0.209 0.000 0.819 187 L CB 1.075 43.070 42.059 -0.107 0.000 1.212 187 L HN 0.567 nan 8.230 nan 0.000 0.420 188 L N 5.553 126.651 121.223 -0.208 0.000 2.272 188 L HA 0.302 4.847 4.340 0.341 0.000 0.284 188 L C 1.415 178.195 176.870 -0.149 0.000 1.045 188 L CA -0.201 54.478 54.840 -0.269 0.000 0.842 188 L CB 1.139 42.859 42.059 -0.564 0.000 1.224 188 L HN 0.822 nan 8.230 nan 0.000 0.430 189 T N 0.158 114.639 114.554 -0.121 0.000 2.915 189 T HA -0.069 4.485 4.350 0.341 0.000 0.269 189 T C 1.401 176.187 174.700 0.144 0.000 1.071 189 T CA 0.134 62.243 62.100 0.016 0.000 1.132 189 T CB 0.080 68.975 68.868 0.044 0.000 0.878 189 T HN 0.373 nan 8.240 nan 0.000 0.479 190 I N 1.370 122.008 120.570 0.113 0.000 4.909 190 I HA -0.315 4.060 4.170 0.341 0.000 0.038 190 I C 0.627 176.878 176.117 0.224 0.000 0.635 190 I CA 1.650 63.092 61.300 0.237 0.000 0.201 190 I CB -1.803 36.371 38.000 0.291 0.000 0.318 190 I HN 0.276 nan 8.210 nan 0.000 0.151 191 D N 1.326 121.845 120.400 0.199 0.000 2.319 191 D HA 0.387 5.232 4.640 0.341 0.000 0.230 191 D C 1.576 177.605 176.300 -0.452 0.000 1.094 191 D CA 0.856 54.780 54.000 -0.127 0.000 0.856 191 D CB 0.045 40.654 40.800 -0.319 0.000 0.915 191 D HN 0.578 nan 8.370 nan 0.000 0.517 192 A N -0.411 122.180 122.820 -0.382 0.000 2.172 192 A HA 0.074 4.599 4.320 0.341 0.000 0.216 192 A C 0.759 178.423 177.584 0.134 0.000 1.154 192 A CA 0.551 52.537 52.037 -0.085 0.000 0.701 192 A CB 0.293 19.337 19.000 0.074 0.000 0.789 192 A HN 0.056 nan 8.150 nan 0.000 0.465 193 S N -2.253 113.422 115.700 -0.041 0.000 2.616 193 S HA 0.387 5.062 4.470 0.341 0.000 0.276 193 S C -0.332 174.136 174.600 -0.219 0.000 1.159 193 S CA -0.644 57.335 58.200 -0.368 0.000 1.000 193 S CB 0.568 63.802 63.200 0.056 0.000 1.117 193 S HN 0.232 nan 8.310 nan 0.000 0.464 194 Y N 2.328 122.203 120.300 -0.708 0.000 2.200 194 Y HA -0.003 4.751 4.550 0.340 0.000 0.290 194 Y C 2.004 177.874 175.900 -0.050 0.000 1.137 194 Y CA 1.213 59.206 58.100 -0.178 0.000 1.163 194 Y CB -0.385 38.014 38.460 -0.101 0.000 0.988 194 Y HN 0.702 nan 8.280 nan 0.000 0.518 195 T N -3.780 110.730 114.554 -0.073 0.000 2.916 195 T HA 0.309 4.864 4.350 0.341 0.000 0.292 195 T C 0.968 175.262 174.700 -0.676 0.000 1.064 195 T CA -0.868 61.133 62.100 -0.164 0.000 1.011 195 T CB 2.740 71.563 68.868 -0.075 0.000 1.152 195 T HN -0.024 nan 8.240 nan 0.000 0.510 196 K N 0.534 120.407 120.400 -0.878 0.000 2.074 196 K HA -0.223 4.302 4.320 0.341 0.000 0.209 196 K C 2.075 178.366 176.600 -0.514 0.000 1.048 196 K CA 2.306 57.895 56.287 -1.164 0.000 0.926 196 K CB -0.226 32.012 32.500 -0.437 0.000 0.713 196 K HN 0.853 nan 8.250 nan 0.000 0.444 197 E N -0.235 119.798 120.200 -0.278 0.000 2.204 197 E HA -0.182 4.373 4.350 0.341 0.000 0.194 197 E C 1.311 177.836 176.600 -0.124 0.000 0.989 197 E CA 1.482 57.797 56.400 -0.142 0.000 0.824 197 E CB -0.314 29.340 29.700 -0.077 0.000 0.756 197 E HN 0.445 nan 8.360 nan 0.000 0.477 198 N N -0.296 118.298 118.700 -0.177 0.000 2.223 198 N HA -0.113 4.832 4.740 0.341 0.000 0.185 198 N C 1.425 176.906 175.510 -0.048 0.000 1.016 198 N CA 1.280 54.252 53.050 -0.129 0.000 0.863 198 N CB -0.180 38.055 38.487 -0.419 0.000 0.983 198 N HN 0.169 nan 8.380 nan 0.000 0.429 199 F N 1.782 121.575 119.950 -0.262 0.000 2.104 199 F HA 0.041 4.781 4.527 0.356 0.000 0.288 199 F C 2.343 178.105 175.800 -0.063 0.000 1.107 199 F CA 0.899 58.830 58.000 -0.115 0.000 1.208 199 F CB 0.108 39.068 39.000 -0.066 0.000 1.033 199 F HN -0.114 nan 8.300 nan 0.000 0.478 200 E N 0.062 120.287 120.200 0.042 0.000 2.072 200 E HA -0.178 4.377 4.350 0.341 0.000 0.191 200 E C 1.270 177.824 176.600 -0.076 0.000 0.985 200 E CA 1.451 57.846 56.400 -0.008 0.000 0.801 200 E CB -0.418 29.324 29.700 0.069 0.000 0.750 200 E HN 0.512 nan 8.360 nan 0.000 0.452 201 D N 0.163 120.525 120.400 -0.064 0.000 2.349 201 D HA 0.031 4.876 4.640 0.341 0.000 0.214 201 D C -0.210 176.059 176.300 -0.052 0.000 1.063 201 D CA 0.040 54.008 54.000 -0.052 0.000 0.847 201 D CB 0.275 41.053 40.800 -0.037 0.000 0.933 201 D HN 0.177 nan 8.370 nan 0.000 0.513 202 E N -0.185 119.977 120.200 -0.063 0.000 2.476 202 E HA -0.160 4.395 4.350 0.341 0.000 0.251 202 E C -0.453 176.152 176.600 0.007 0.000 1.130 202 E CA -0.075 56.304 56.400 -0.035 0.000 0.736 202 E CB -1.505 28.160 29.700 -0.058 0.000 1.298 202 E HN 0.072 nan 8.360 nan 0.000 0.400 203 V N 1.999 121.922 119.914 0.015 0.000 2.479 203 V HA 0.103 4.428 4.120 0.341 0.000 0.281 203 V C -1.140 175.026 176.094 0.119 0.000 1.031 203 V CA -0.763 61.559 62.300 0.037 0.000 1.038 203 V CB 0.217 32.050 31.823 0.016 0.000 0.981 203 V HN 0.099 nan 8.190 nan 0.000 0.478 204 P HA 0.229 nan 4.420 nan 0.000 0.269 204 P C -0.852 176.552 177.300 0.173 0.000 1.209 204 P CA 0.211 63.365 63.100 0.089 0.000 0.776 204 P CB 0.600 32.293 31.700 -0.012 0.000 0.876 205 F N -1.025 118.874 119.950 -0.084 0.000 2.754 205 F HA 0.775 5.509 4.527 0.345 0.000 0.320 205 F C -0.833 174.902 175.800 -0.108 0.000 1.156 205 F CA -1.877 56.055 58.000 -0.113 0.000 0.950 205 F CB 0.468 39.336 39.000 -0.221 0.000 1.388 205 F HN 0.353 nan 8.300 nan 0.000 0.485 206 A N 0.657 123.432 122.820 -0.075 0.000 2.540 206 A HA 0.570 5.095 4.320 0.341 0.000 0.239 206 A C 0.259 177.725 177.584 -0.195 0.000 1.061 206 A CA 0.804 52.802 52.037 -0.065 0.000 0.758 206 A CB -1.000 18.102 19.000 0.169 0.000 0.991 206 A HN 1.881 nan 8.150 nan 0.000 0.502 207 G N 0.098 108.790 108.800 -0.178 0.000 2.579 207 G HA2 0.421 4.586 3.960 0.341 0.000 0.292 207 G HA3 0.421 4.586 3.960 0.341 0.000 0.292 207 G C -0.018 174.835 174.900 -0.079 0.000 1.484 207 G CA -0.002 44.992 45.100 -0.176 0.000 0.813 207 G HN 1.155 nan 8.290 nan 0.000 0.515 208 F N 0.621 120.477 119.950 -0.157 0.000 2.134 208 F HA 0.169 4.901 4.527 0.341 0.000 0.299 208 F C 0.442 176.198 175.800 -0.074 0.000 1.097 208 F CA 1.759 59.711 58.000 -0.079 0.000 1.264 208 F CB 0.558 39.540 39.000 -0.029 0.000 1.001 208 F HN 0.332 nan 8.300 nan 0.000 0.479 209 D N -0.292 119.808 120.400 -0.500 0.000 2.328 209 D HA 0.250 5.095 4.640 0.341 0.000 0.243 209 D C -2.289 173.831 176.300 -0.299 0.000 1.324 209 D CA -2.126 51.525 54.000 -0.582 0.000 0.966 209 D CB 1.375 41.677 40.800 -0.831 0.000 1.324 209 D HN -0.098 nan 8.370 nan 0.000 0.549 210 P HA -0.117 nan 4.420 nan 0.000 0.218 210 P C 1.168 178.368 177.300 -0.168 0.000 1.148 210 P CA 0.833 63.794 63.100 -0.231 0.000 0.822 210 P CB 0.509 32.085 31.700 -0.206 0.000 0.784 211 E N -0.631 119.478 120.200 -0.152 0.000 2.072 211 E HA -0.182 4.373 4.350 0.341 0.000 0.191 211 E C 1.811 178.358 176.600 -0.089 0.000 0.985 211 E CA 0.786 57.122 56.400 -0.107 0.000 0.801 211 E CB -0.476 29.164 29.700 -0.099 0.000 0.750 211 E HN 0.031 nan 8.360 nan 0.000 0.452 212 L N 0.747 121.909 121.223 -0.102 0.000 2.093 212 L HA -0.036 4.509 4.340 0.341 0.000 0.208 212 L C 2.210 179.050 176.870 -0.051 0.000 1.085 212 L CA 1.920 56.723 54.840 -0.062 0.000 0.755 212 L CB -0.596 41.435 42.059 -0.045 0.000 0.904 212 L HN 0.162 nan 8.230 nan 0.000 0.435 213 A N -0.728 122.045 122.820 -0.077 0.000 1.902 213 A HA -0.207 4.318 4.320 0.341 0.000 0.217 213 A C 2.213 179.790 177.584 -0.011 0.000 1.181 213 A CA 1.885 53.889 52.037 -0.054 0.000 0.623 213 A CB -0.949 17.953 19.000 -0.163 0.000 0.818 213 A HN 0.453 nan 8.150 nan 0.000 0.443 214 L N 0.922 122.122 121.223 -0.038 0.000 2.046 214 L HA -0.139 4.406 4.340 0.341 0.000 0.208 214 L C 2.738 179.595 176.870 -0.022 0.000 1.077 214 L CA 2.852 57.678 54.840 -0.023 0.000 0.747 214 L CB -0.788 41.245 42.059 -0.042 0.000 0.896 214 L HN 0.508 nan 8.230 nan 0.000 0.432 215 S N -2.112 113.573 115.700 -0.024 0.000 2.399 215 S HA -0.163 4.512 4.470 0.341 0.000 0.231 215 S C 1.999 176.599 174.600 0.001 0.000 1.022 215 S CA 1.366 59.557 58.200 -0.015 0.000 0.983 215 S CB -0.832 62.360 63.200 -0.014 0.000 0.803 215 S HN 0.495 nan 8.310 nan 0.000 0.480 216 S N 1.742 117.446 115.700 0.008 0.000 2.387 216 S HA 0.180 4.855 4.470 0.341 0.000 0.226 216 S C 1.734 176.380 174.600 0.076 0.000 1.026 216 S CA 1.080 59.300 58.200 0.034 0.000 0.972 216 S CB -0.479 62.736 63.200 0.025 0.000 0.814 216 S HN 0.518 nan 8.310 nan 0.000 0.477 217 I N 1.509 122.118 120.570 0.066 0.000 2.226 217 I HA -0.202 4.173 4.170 0.341 0.000 0.245 217 I C 2.328 178.409 176.117 -0.061 0.000 1.100 217 I CA 1.049 62.370 61.300 0.036 0.000 1.374 217 I CB -0.200 37.782 38.000 -0.029 0.000 1.057 217 I HN 0.131 nan 8.210 nan 0.000 0.413 218 K N 0.429 120.797 120.400 -0.053 0.000 2.097 218 K HA -0.192 4.333 4.320 0.341 0.000 0.206 218 K C 2.129 178.724 176.600 -0.007 0.000 1.049 218 K CA 1.169 57.422 56.287 -0.056 0.000 0.933 218 K CB -0.458 32.017 32.500 -0.042 0.000 0.717 218 K HN 0.343 nan 8.250 nan 0.000 0.442 219 R N 1.130 121.645 120.500 0.025 0.000 2.066 219 R HA -0.038 4.507 4.340 0.341 0.000 0.232 219 R C 2.423 178.774 176.300 0.085 0.000 1.131 219 R CA 0.901 57.029 56.100 0.047 0.000 0.955 219 R CB -0.239 30.093 30.300 0.053 0.000 0.851 219 R HN 0.085 nan 8.270 nan 0.000 0.432 220 L N 0.805 122.114 121.223 0.145 0.000 2.079 220 L HA -0.195 4.350 4.340 0.341 0.000 0.210 220 L C 2.470 179.503 176.870 0.272 0.000 1.081 220 L CA 1.571 56.562 54.840 0.252 0.000 0.752 220 L CB -0.357 41.971 42.059 0.447 0.000 0.896 220 L HN 0.212 nan 8.230 nan 0.000 0.433 221 K N -0.435 120.057 120.400 0.153 0.000 2.147 221 K HA -0.159 4.366 4.320 0.341 0.000 0.205 221 K C 2.049 178.700 176.600 0.086 0.000 1.049 221 K CA 0.944 57.289 56.287 0.097 0.000 0.936 221 K CB -0.014 32.433 32.500 -0.088 0.000 0.722 221 K HN 0.240 nan 8.250 nan 0.000 0.446 222 E N 0.576 120.811 120.200 0.057 0.000 2.072 222 E HA -0.130 4.424 4.350 0.341 0.000 0.191 222 E C 2.179 178.806 176.600 0.045 0.000 0.985 222 E CA 0.862 57.285 56.400 0.039 0.000 0.801 222 E CB -0.319 29.393 29.700 0.021 0.000 0.750 222 E HN 0.050 nan 8.360 nan 0.000 0.452 223 V N 1.119 121.067 119.914 0.057 0.000 2.332 223 V HA -0.217 4.108 4.120 0.341 0.000 0.248 223 V C 2.574 178.725 176.094 0.095 0.000 1.055 223 V CA 1.366 63.684 62.300 0.030 0.000 1.038 223 V CB -0.572 31.260 31.823 0.015 0.000 0.651 223 V HN 0.062 nan 8.190 nan 0.000 0.450 224 V N -0.450 119.561 119.914 0.163 0.000 2.407 224 V HA -0.253 4.071 4.120 0.341 0.000 0.248 224 V C 2.457 178.625 176.094 0.124 0.000 1.055 224 V CA 1.873 64.282 62.300 0.182 0.000 1.049 224 V CB -0.679 31.295 31.823 0.251 0.000 0.662 224 V HN 0.530 nan 8.190 nan 0.000 0.455 225 K N -0.055 120.402 120.400 0.094 0.000 2.057 225 K HA -0.181 4.344 4.320 0.341 0.000 0.207 225 K C 2.254 178.884 176.600 0.051 0.000 1.049 225 K CA 1.395 57.720 56.287 0.063 0.000 0.931 225 K CB -0.163 32.364 32.500 0.044 0.000 0.714 225 K HN 0.442 nan 8.250 nan 0.000 0.440 226 K N 0.352 120.778 120.400 0.044 0.000 2.062 226 K HA -0.070 4.455 4.320 0.341 0.000 0.205 226 K C 1.737 178.366 176.600 0.048 0.000 1.051 226 K CA 0.932 57.236 56.287 0.028 0.000 0.941 226 K CB 0.215 32.713 32.500 -0.003 0.000 0.719 226 K HN 0.100 nan 8.250 nan 0.000 0.440 227 E N 0.460 120.712 120.200 0.086 0.000 2.431 227 E HA 0.033 4.588 4.350 0.341 0.000 0.200 227 E C -0.395 176.295 176.600 0.151 0.000 0.995 227 E CA 0.102 56.593 56.400 0.152 0.000 0.915 227 E CB 0.516 30.394 29.700 0.297 0.000 0.930 227 E HN 0.147 nan 8.360 nan 0.000 0.496 228 K N 1.754 122.224 120.400 0.118 0.000 3.278 228 K HA -0.150 4.375 4.320 0.341 0.000 0.270 228 K C -2.327 174.306 176.600 0.056 0.000 0.955 228 K CA 0.297 56.631 56.287 0.078 0.000 0.723 228 K CB -1.414 31.117 32.500 0.052 0.000 1.382 228 K HN 0.248 nan 8.250 nan 0.000 0.461 229 P HA 0.177 nan 4.420 nan 0.000 0.276 229 P C 0.421 177.667 177.300 -0.090 0.000 1.261 229 P CA -0.613 62.466 63.100 -0.035 0.000 0.800 229 P CB 0.509 32.160 31.700 -0.082 0.000 1.066 230 I N -1.517 118.977 120.570 -0.126 0.000 2.474 230 I HA 0.439 4.814 4.170 0.341 0.000 0.287 230 I C -0.151 175.771 176.117 -0.325 0.000 1.048 230 I CA -0.538 60.633 61.300 -0.215 0.000 1.383 230 I CB 0.072 37.980 38.000 -0.154 0.000 1.412 230 I HN 0.092 nan 8.210 nan 0.000 0.531 231 I N 5.782 125.999 120.570 -0.587 0.000 2.433 231 I HA 0.450 4.825 4.170 0.341 0.000 0.292 231 I C -0.973 174.438 176.117 -1.177 0.000 1.001 231 I CA -0.322 60.548 61.300 -0.718 0.000 1.119 231 I CB 1.639 39.210 38.000 -0.716 0.000 1.289 231 I HN 0.457 nan 8.210 nan 0.000 0.438 232 F N 5.121 124.631 119.950 -0.733 0.000 2.529 232 F HA 0.559 5.401 4.527 0.525 0.000 0.320 232 F C -0.280 175.102 175.800 -0.697 0.000 1.118 232 F CA -0.550 57.076 58.000 -0.623 0.000 0.915 232 F CB 1.415 40.323 39.000 -0.153 0.000 1.161 232 F HN 0.147 nan 8.300 nan 0.000 0.445 233 F N 0.281 120.286 119.950 0.090 0.000 2.411 233 F HA 0.519 5.265 4.527 0.364 0.000 0.324 233 F C 1.510 177.380 175.800 0.117 0.000 1.086 233 F CA -0.631 57.397 58.000 0.046 0.000 1.028 233 F CB 0.463 39.474 39.000 0.019 0.000 1.284 233 F HN 0.576 nan 8.300 nan 0.000 0.501 234 G N -1.111 107.866 108.800 0.295 0.000 2.394 234 G HA2 -0.095 4.070 3.960 0.341 0.000 0.215 234 G HA3 -0.095 4.070 3.960 0.341 0.000 0.215 234 G C 0.364 175.210 174.900 -0.090 0.000 1.165 234 G CA 0.641 45.812 45.100 0.119 0.000 0.784 234 G HN 0.596 nan 8.290 nan 0.000 0.535 235 H N -0.227 119.028 119.070 0.309 0.000 2.696 235 H HA 0.179 4.945 4.556 0.351 0.000 0.221 235 H C -1.585 173.857 175.328 0.190 0.000 1.399 235 H CA -0.675 55.484 56.048 0.185 0.000 1.408 235 H CB 0.668 30.346 29.762 -0.140 0.000 1.853 235 H HN 0.195 nan 8.280 nan 0.000 0.546 236 D N 1.988 122.614 120.400 0.378 0.000 2.441 236 D HA 0.201 5.046 4.640 0.341 0.000 0.231 236 D C 1.216 177.679 176.300 0.272 0.000 1.073 236 D CA -0.452 53.724 54.000 0.295 0.000 0.850 236 D CB 0.837 41.838 40.800 0.334 0.000 1.062 236 D HN 0.301 nan 8.370 nan 0.000 0.524 237 I N 2.512 123.197 120.570 0.191 0.000 2.286 237 I HA -0.209 4.166 4.170 0.341 0.000 0.248 237 I C 2.139 178.344 176.117 0.147 0.000 1.115 237 I CA 0.755 62.146 61.300 0.152 0.000 1.392 237 I CB 0.227 38.289 38.000 0.103 0.000 1.065 237 I HN 0.403 nan 8.210 nan 0.000 0.418 238 E N 0.358 120.640 120.200 0.136 0.000 2.047 238 E HA -0.287 4.268 4.350 0.341 0.000 0.191 238 E C 2.064 178.749 176.600 0.141 0.000 0.987 238 E CA 1.196 57.665 56.400 0.116 0.000 0.799 238 E CB -0.341 29.414 29.700 0.091 0.000 0.752 238 E HN 0.562 nan 8.360 nan 0.000 0.449 239 Q N 0.847 120.758 119.800 0.186 0.000 2.170 239 Q HA -0.186 4.359 4.340 0.341 0.000 0.203 239 Q C 2.104 178.245 176.000 0.236 0.000 0.976 239 Q CA 1.316 57.241 55.803 0.203 0.000 0.858 239 Q CB 0.012 28.911 28.738 0.269 0.000 0.907 239 Q HN 0.266 nan 8.270 nan 0.000 0.433 240 E N 0.508 120.891 120.200 0.304 0.000 2.171 240 E HA -0.247 4.308 4.350 0.341 0.000 0.197 240 E C 1.524 178.272 176.600 0.245 0.000 0.997 240 E CA 1.329 57.958 56.400 0.381 0.000 0.810 240 E CB 0.099 30.016 29.700 0.361 0.000 0.738 240 E HN 0.325 nan 8.360 nan 0.000 0.467 241 K N -0.045 120.455 120.400 0.167 0.000 2.209 241 K HA -0.097 4.428 4.320 0.341 0.000 0.204 241 K C 2.152 178.808 176.600 0.093 0.000 1.048 241 K CA 1.498 57.853 56.287 0.112 0.000 0.940 241 K CB 0.001 32.552 32.500 0.085 0.000 0.729 241 K HN 0.149 nan 8.250 nan 0.000 0.451 242 S N -0.615 115.141 115.700 0.095 0.000 2.523 242 S HA 0.103 4.778 4.470 0.341 0.000 0.217 242 S C 0.700 175.327 174.600 0.045 0.000 0.996 242 S CA -0.673 57.562 58.200 0.058 0.000 0.921 242 S CB -0.159 63.066 63.200 0.042 0.000 0.829 242 S HN 0.118 nan 8.310 nan 0.000 0.495 243 C N 3.859 123.201 119.300 0.069 0.000 2.648 243 C HA 0.339 5.004 4.460 0.341 0.000 0.419 243 C C 1.028 175.960 174.990 -0.096 0.000 1.352 243 C CA -0.591 58.398 59.018 -0.049 0.000 1.816 243 C CB -0.957 26.740 27.740 -0.072 0.000 2.598 243 C HN 0.516 nan 8.230 nan 0.000 0.598 244 R N 2.323 122.694 120.500 -0.214 0.000 2.370 244 R HA 0.406 4.951 4.340 0.341 0.000 0.309 244 R C 0.039 176.253 176.300 -0.143 0.000 1.059 244 R CA -0.050 55.953 56.100 -0.161 0.000 0.981 244 R CB 0.238 30.425 30.300 -0.187 0.000 0.972 244 R HN 0.723 nan 8.270 nan 0.000 0.437 245 V N 0.777 120.724 119.914 0.055 0.000 2.960 245 V HA 0.474 4.799 4.120 0.341 0.000 0.315 245 V C -0.046 176.226 176.094 0.297 0.000 1.087 245 V CA -1.370 61.075 62.300 0.243 0.000 0.982 245 V CB 1.384 33.410 31.823 0.338 0.000 1.039 245 V HN 0.627 nan 8.190 nan 0.000 0.437 246 F N 4.857 124.973 119.950 0.277 0.000 2.604 246 F HA 0.250 4.965 4.527 0.312 0.000 0.390 246 F C -0.870 175.017 175.800 0.146 0.000 1.053 246 F CA -0.641 57.502 58.000 0.237 0.000 1.256 246 F CB 0.814 39.873 39.000 0.099 0.000 0.996 246 F HN 0.586 nan 8.300 nan 0.000 0.564 247 P HA -0.004 nan 4.420 nan 0.000 0.249 247 P C -0.461 176.779 177.300 -0.101 0.000 1.229 247 P CA 0.422 62.983 63.100 -0.900 0.000 0.788 247 P CB 0.101 31.398 31.700 -0.672 0.000 1.072 248 E N 0.495 120.705 120.200 0.018 0.000 2.392 248 E HA 0.247 4.802 4.350 0.341 0.000 0.259 248 E C -0.402 176.296 176.600 0.163 0.000 1.108 248 E CA -0.141 56.264 56.400 0.008 0.000 0.916 248 E CB 0.294 29.954 29.700 -0.068 0.000 0.989 248 E HN 0.243 nan 8.360 nan 0.000 0.432 249 Y N -1.101 119.158 120.300 -0.069 0.000 2.644 249 Y HA 0.637 5.351 4.550 0.273 0.000 0.338 249 Y C -0.645 175.167 175.900 -0.148 0.000 1.119 249 Y CA -1.295 56.696 58.100 -0.181 0.000 1.060 249 Y CB 0.713 38.812 38.460 -0.602 0.000 1.294 249 Y HN 0.448 nan 8.280 nan 0.000 0.472 250 I N 0.000 120.600 120.570 0.051 0.000 2.984 250 I HA 0.000 4.375 4.170 0.341 0.000 0.288 250 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 250 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 250 I HN 0.000 nan 8.210 nan 0.000 0.494