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 1g0u_1_H DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNN GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVPTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.684 174.700 -0.027 0.000 1.109 1 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 2 T N 2.947 117.487 114.554 -0.024 0.000 3.011 2 T HA 0.736 5.086 4.350 -0.000 0.000 0.303 2 T C -0.675 174.022 174.700 -0.005 0.000 0.997 2 T CA -0.738 61.351 62.100 -0.018 0.000 1.007 2 T CB 0.574 69.423 68.868 -0.031 0.000 1.017 2 T HN 0.758 nan 8.240 nan 0.000 0.443 3 I N 0.572 121.148 120.570 0.010 0.000 2.722 3 I HA 0.932 5.102 4.170 -0.000 0.000 0.295 3 I C -0.831 175.309 176.117 0.039 0.000 1.161 3 I CA -1.483 59.832 61.300 0.025 0.000 1.032 3 I CB 2.177 40.196 38.000 0.032 0.000 1.244 3 I HN 0.488 nan 8.210 nan 0.000 0.421 4 V N 1.274 121.219 119.914 0.052 0.000 3.007 4 V HA 1.030 5.150 4.120 -0.000 0.000 0.311 4 V C -0.307 175.837 176.094 0.083 0.000 1.120 4 V CA -0.297 62.044 62.300 0.069 0.000 0.980 4 V CB 1.592 33.464 31.823 0.082 0.000 1.033 4 V HN 1.122 nan 8.190 nan 0.000 0.429 5 G N 1.657 110.512 108.800 0.092 0.000 2.626 5 G HA2 0.649 4.609 3.960 -0.000 0.000 0.304 5 G HA3 0.649 4.609 3.960 -0.000 0.000 0.304 5 G C -1.400 173.582 174.900 0.136 0.000 1.385 5 G CA -0.658 44.504 45.100 0.102 0.000 0.957 5 G HN 1.147 nan 8.290 nan 0.000 0.504 6 V N 2.349 122.374 119.914 0.185 0.000 2.483 6 V HA 0.448 4.568 4.120 -0.000 0.000 0.297 6 V C 0.072 176.364 176.094 0.331 0.000 1.027 6 V CA -1.071 61.396 62.300 0.278 0.000 0.855 6 V CB 1.761 33.761 31.823 0.294 0.000 0.995 6 V HN 0.731 nan 8.190 nan 0.000 0.424 7 K N 4.323 124.942 120.400 0.366 0.000 2.172 7 K HA 0.627 4.947 4.320 -0.000 0.000 0.276 7 K C -0.792 176.077 176.600 0.449 0.000 1.013 7 K CA -0.365 56.115 56.287 0.321 0.000 0.913 7 K CB 0.976 33.636 32.500 0.267 0.000 1.055 7 K HN 0.616 nan 8.250 nan 0.000 0.461 8 F N 1.734 121.783 119.950 0.165 0.000 2.631 8 F HA 0.353 4.880 4.527 -0.000 0.000 0.350 8 F C 1.325 177.168 175.800 0.072 0.000 1.080 8 F CA -1.158 56.907 58.000 0.108 0.000 1.026 8 F CB 0.076 39.110 39.000 0.056 0.000 1.347 8 F HN 0.564 nan 8.300 nan 0.000 0.501 9 N N 0.441 119.281 118.700 0.233 0.000 2.247 9 N HA -0.256 4.484 4.740 -0.000 0.000 0.189 9 N C -0.075 175.412 175.510 -0.039 0.000 1.009 9 N CA 2.050 55.146 53.050 0.077 0.000 0.872 9 N CB -0.607 37.938 38.487 0.095 0.000 0.980 9 N HN 0.804 nan 8.380 nan 0.000 0.436 10 N N -0.995 117.591 118.700 -0.191 0.000 2.604 10 N HA 0.395 5.135 4.740 -0.000 0.000 0.284 10 N C -0.790 174.377 175.510 -0.572 0.000 1.716 10 N CA 0.299 53.201 53.050 -0.247 0.000 0.859 10 N CB 0.769 39.235 38.487 -0.035 0.000 1.403 10 N HN 0.512 nan 8.380 nan 0.000 0.501 11 G N -0.920 107.235 108.800 -1.075 0.000 2.360 11 G HA2 0.399 4.359 3.960 -0.000 0.000 0.276 11 G HA3 0.399 4.359 3.960 -0.000 0.000 0.276 11 G C -2.127 172.146 174.900 -1.044 0.000 1.256 11 G CA 0.043 44.496 45.100 -1.078 0.000 0.890 11 G HN 0.502 nan 8.290 nan 0.000 0.486 12 V N -1.125 118.550 119.914 -0.398 0.000 3.077 12 V HA 0.796 4.916 4.120 -0.000 0.000 0.299 12 V C -1.360 174.933 176.094 0.332 0.000 1.276 12 V CA -0.156 62.179 62.300 0.059 0.000 0.993 12 V CB 1.686 33.515 31.823 0.011 0.000 1.076 12 V HN 1.888 nan 8.190 nan 0.000 0.434 13 V N 7.153 127.266 119.914 0.331 0.000 2.823 13 V HA 0.825 4.945 4.120 -0.000 0.000 0.312 13 V C -0.837 175.331 176.094 0.123 0.000 1.072 13 V CA -0.311 62.103 62.300 0.190 0.000 0.937 13 V CB 1.934 33.829 31.823 0.119 0.000 1.013 13 V HN 1.089 nan 8.190 nan 0.000 0.430 14 I N 3.448 124.058 120.570 0.066 0.000 2.769 14 I HA 1.031 5.201 4.170 -0.000 0.000 0.298 14 I C -0.629 175.511 176.117 0.038 0.000 1.128 14 I CA -0.717 60.626 61.300 0.072 0.000 1.031 14 I CB 1.951 40.010 38.000 0.098 0.000 1.235 14 I HN 0.889 nan 8.210 nan 0.000 0.423 15 A N 3.387 126.234 122.820 0.046 0.000 2.593 15 A HA 1.050 5.370 4.320 -0.000 0.000 0.290 15 A C -1.182 176.421 177.584 0.032 0.000 1.126 15 A CA -0.231 51.824 52.037 0.029 0.000 0.695 15 A CB 1.784 20.802 19.000 0.030 0.000 1.290 15 A HN 1.790 nan 8.150 nan 0.000 0.414 16 A N 0.217 123.048 122.820 0.018 0.000 2.601 16 A HA 0.673 4.993 4.320 -0.000 0.000 0.291 16 A C -0.919 176.658 177.584 -0.012 0.000 1.075 16 A CA -0.022 52.019 52.037 0.007 0.000 0.671 16 A CB 0.670 19.677 19.000 0.011 0.000 1.277 16 A HN 1.176 nan 8.150 nan 0.000 0.417 17 D N -0.468 119.914 120.400 -0.029 0.000 2.425 17 D HA 0.388 5.028 4.640 -0.000 0.000 0.274 17 D C 0.344 176.624 176.300 -0.033 0.000 1.242 17 D CA 0.706 54.673 54.000 -0.054 0.000 1.060 17 D CB 0.464 41.214 40.800 -0.083 0.000 1.112 17 D HN 0.718 nan 8.370 nan 0.000 0.561 18 T N -3.398 111.132 114.554 -0.041 0.000 3.516 18 T HA 0.208 4.558 4.350 -0.000 0.000 0.300 18 T C 0.361 175.053 174.700 -0.014 0.000 0.995 18 T CA -0.768 61.322 62.100 -0.016 0.000 0.982 18 T CB -0.057 68.804 68.868 -0.013 0.000 1.199 18 T HN 0.507 nan 8.240 nan 0.000 0.481 19 R N 1.022 121.509 120.500 -0.022 0.000 2.387 19 R HA 0.669 5.009 4.340 -0.000 0.000 0.314 19 R C -1.124 175.174 176.300 -0.004 0.000 0.958 19 R CA -0.315 55.775 56.100 -0.017 0.000 0.846 19 R CB 1.327 31.607 30.300 -0.034 0.000 1.147 19 R HN 0.151 nan 8.270 nan 0.000 0.447 20 S N 2.497 118.201 115.700 0.006 0.000 2.454 20 S HA 0.447 4.917 4.470 -0.000 0.000 0.306 20 S C -0.944 173.661 174.600 0.008 0.000 1.100 20 S CA -0.453 57.754 58.200 0.013 0.000 1.087 20 S CB 1.248 64.462 63.200 0.022 0.000 1.019 20 S HN 0.692 nan 8.310 nan 0.000 0.480 21 T N 2.456 117.015 114.554 0.008 0.000 2.879 21 T HA 0.479 4.829 4.350 -0.000 0.000 0.290 21 T C -0.882 173.822 174.700 0.007 0.000 0.993 21 T CA -0.797 61.306 62.100 0.005 0.000 0.975 21 T CB 1.346 70.215 68.868 0.001 0.000 0.981 21 T HN 0.580 nan 8.240 nan 0.000 0.439 22 Q N 2.238 122.042 119.800 0.007 0.000 2.421 22 Q HA 0.484 4.824 4.340 -0.000 0.000 0.242 22 Q C 1.159 177.162 176.000 0.005 0.000 1.024 22 Q CA 0.343 56.150 55.803 0.007 0.000 0.891 22 Q CB 0.745 29.487 28.738 0.006 0.000 1.222 22 Q HN 1.240 nan 8.270 nan 0.000 0.483 23 G N 4.446 113.249 108.800 0.005 0.000 2.565 23 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.295 23 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.295 23 G C -1.785 173.117 174.900 0.003 0.000 1.165 23 G CA 0.039 45.141 45.100 0.004 0.000 0.977 23 G HN 0.637 nan 8.290 nan 0.000 0.546 24 P HA 0.409 nan 4.420 nan 0.000 0.269 24 P C -0.177 177.125 177.300 0.003 0.000 1.478 24 P CA 0.001 63.102 63.100 0.003 0.000 1.045 24 P CB 0.329 32.032 31.700 0.004 0.000 1.512 25 I N 0.606 121.178 120.570 0.003 0.000 2.404 25 I HA 0.194 4.364 4.170 -0.000 0.000 0.293 25 I C 0.429 176.548 176.117 0.004 0.000 0.992 25 I CA -1.266 60.036 61.300 0.004 0.000 1.149 25 I CB 2.170 40.172 38.000 0.004 0.000 1.315 25 I HN -0.328 nan 8.210 nan 0.000 0.446 26 V N 6.564 126.481 119.914 0.004 0.000 2.397 26 V HA 0.149 4.269 4.120 -0.000 0.000 0.262 26 V C 1.303 177.400 176.094 0.006 0.000 1.047 26 V CA 0.210 62.512 62.300 0.004 0.000 1.003 26 V CB 0.549 32.373 31.823 0.003 0.000 1.037 26 V HN 1.014 nan 8.190 nan 0.000 0.480 27 A N 4.168 126.992 122.820 0.008 0.000 1.850 27 A HA 0.034 4.354 4.320 -0.000 0.000 0.212 27 A C 1.102 178.694 177.584 0.012 0.000 1.208 27 A CA 0.734 52.777 52.037 0.010 0.000 0.609 27 A CB -0.018 18.989 19.000 0.011 0.000 0.860 27 A HN 0.671 nan 8.150 nan 0.000 0.448 28 D N -0.515 119.894 120.400 0.014 0.000 2.381 28 D HA 0.333 4.973 4.640 -0.000 0.000 0.235 28 D C -0.018 176.290 176.300 0.013 0.000 1.068 28 D CA -0.313 53.697 54.000 0.017 0.000 0.832 28 D CB 1.094 41.908 40.800 0.025 0.000 1.101 28 D HN 0.156 nan 8.370 nan 0.000 0.515 29 K N 2.244 122.650 120.400 0.011 0.000 2.551 29 K HA 0.055 4.375 4.320 -0.000 0.000 0.192 29 K C 0.565 177.167 176.600 0.003 0.000 1.027 29 K CA 0.163 56.453 56.287 0.005 0.000 1.059 29 K CB 0.101 32.605 32.500 0.006 0.000 0.831 29 K HN 0.372 nan 8.250 nan 0.000 0.508 30 N N 0.672 119.379 118.700 0.012 0.000 2.542 30 N HA -0.008 4.732 4.740 -0.000 0.000 0.253 30 N C -0.442 175.088 175.510 0.033 0.000 1.461 30 N CA -0.390 52.670 53.050 0.016 0.000 1.115 30 N CB 0.108 38.605 38.487 0.017 0.000 1.439 30 N HN 0.163 nan 8.380 nan 0.000 0.533 31 C N 0.164 119.485 119.300 0.036 0.000 2.639 31 C HA 0.854 5.314 4.460 -0.000 0.000 0.360 31 C C 1.110 176.142 174.990 0.071 0.000 1.351 31 C CA -0.446 58.606 59.018 0.056 0.000 2.408 31 C CB 0.205 27.978 27.740 0.055 0.000 2.517 31 C HN 0.393 nan 8.230 nan 0.000 0.696 32 A N 1.389 124.272 122.820 0.105 0.000 2.317 32 A HA 0.657 4.977 4.320 -0.000 0.000 0.327 32 A C 0.463 178.110 177.584 0.105 0.000 1.178 32 A CA -0.714 51.403 52.037 0.134 0.000 0.817 32 A CB 0.541 19.667 19.000 0.209 0.000 1.189 32 A HN 0.966 nan 8.150 nan 0.000 0.489 33 K N 1.438 121.857 120.400 0.032 0.000 2.402 33 K HA 0.214 4.534 4.320 -0.000 0.000 0.204 33 K C -0.851 175.528 176.600 -0.367 0.000 1.056 33 K CA -0.209 56.009 56.287 -0.114 0.000 1.069 33 K CB 0.410 32.889 32.500 -0.036 0.000 0.888 33 K HN 0.426 nan 8.250 nan 0.000 0.546 34 L N 2.898 124.052 121.223 -0.115 0.000 2.261 34 L HA 0.203 4.543 4.340 -0.000 0.000 0.289 34 L C -0.278 176.628 176.870 0.060 0.000 1.059 34 L CA -0.137 54.733 54.840 0.048 0.000 0.816 34 L CB 0.082 42.384 42.059 0.405 0.000 1.191 34 L HN 0.118 nan 8.230 nan 0.000 0.431 35 H N 3.057 122.246 119.070 0.198 0.000 2.567 35 H HA 0.493 5.049 4.556 -0.000 0.000 0.345 35 H C -0.311 174.817 175.328 -0.334 0.000 1.169 35 H CA -0.749 55.272 56.048 -0.044 0.000 1.227 35 H CB 1.637 31.364 29.762 -0.059 0.000 1.607 35 H HN 0.412 nan 8.280 nan 0.000 0.534 36 R N 1.989 122.105 120.500 -0.639 0.000 2.338 36 R HA 0.322 4.662 4.340 -0.000 0.000 0.317 36 R C 0.210 176.155 176.300 -0.590 0.000 0.968 36 R CA -0.324 55.016 56.100 -1.267 0.000 0.849 36 R CB 0.534 29.910 30.300 -1.542 0.000 1.128 36 R HN 0.637 nan 8.270 nan 0.000 0.448 37 I N 1.355 121.648 120.570 -0.462 0.000 2.927 37 I HA 0.013 4.183 4.170 -0.000 0.000 0.268 37 I C 0.441 176.429 176.117 -0.216 0.000 1.153 37 I CA 0.440 61.596 61.300 -0.241 0.000 1.459 37 I CB 0.531 38.453 38.000 -0.129 0.000 1.149 37 I HN 0.656 nan 8.210 nan 0.000 0.443 38 S N -1.068 114.491 115.700 -0.236 0.000 2.570 38 S HA 0.379 4.849 4.470 -0.000 0.000 0.270 38 S C -2.374 172.144 174.600 -0.137 0.000 1.149 38 S CA -1.116 57.002 58.200 -0.136 0.000 0.837 38 S CB 1.508 64.681 63.200 -0.046 0.000 1.124 38 S HN -0.261 nan 8.310 nan 0.000 0.465 39 P HA -0.140 nan 4.420 nan 0.000 0.220 39 P C 0.344 177.805 177.300 0.268 0.000 1.155 39 P CA 1.732 64.885 63.100 0.089 0.000 0.880 39 P CB 0.012 31.764 31.700 0.087 0.000 0.790 40 K N -1.585 118.939 120.400 0.207 0.000 2.514 40 K HA 0.297 4.617 4.320 -0.000 0.000 0.207 40 K C -0.017 176.766 176.600 0.305 0.000 1.035 40 K CA -0.082 56.373 56.287 0.281 0.000 1.113 40 K CB 0.476 33.083 32.500 0.178 0.000 0.846 40 K HN 0.165 nan 8.250 nan 0.000 0.491 41 I N 0.794 121.522 120.570 0.263 0.000 2.497 41 I HA 0.318 4.488 4.170 -0.000 0.000 0.284 41 I C -1.382 174.806 176.117 0.118 0.000 1.060 41 I CA -0.794 60.635 61.300 0.215 0.000 1.071 41 I CB 1.107 39.160 38.000 0.088 0.000 1.216 41 I HN -0.031 nan 8.210 nan 0.000 0.442 42 W N 5.958 127.295 121.300 0.063 0.000 2.864 42 W HA 0.715 5.375 4.660 -0.000 0.000 0.343 42 W C -0.364 176.197 176.519 0.070 0.000 1.109 42 W CA -0.619 56.760 57.345 0.056 0.000 1.192 42 W CB 1.814 31.304 29.460 0.051 0.000 1.426 42 W HN 0.580 nan 8.180 nan 0.000 0.529 43 C N 0.503 119.970 119.300 0.278 0.000 3.090 43 C HA 0.988 5.448 4.460 -0.000 0.000 0.305 43 C C -0.459 174.612 174.990 0.135 0.000 1.292 43 C CA -1.000 58.137 59.018 0.197 0.000 1.482 43 C CB 0.882 28.716 27.740 0.156 0.000 1.897 43 C HN 0.996 nan 8.230 nan 0.000 0.469 44 A N 1.139 124.015 122.820 0.093 0.000 2.350 44 A HA 0.991 5.311 4.320 -0.000 0.000 0.324 44 A C -0.021 177.588 177.584 0.042 0.000 1.118 44 A CA 0.247 52.288 52.037 0.008 0.000 0.783 44 A CB 1.152 20.176 19.000 0.040 0.000 1.236 44 A HN 2.267 nan 8.150 nan 0.000 0.457 45 G N -0.411 108.398 108.800 0.015 0.000 2.563 45 G HA2 0.821 4.781 3.960 -0.000 0.000 0.302 45 G HA3 0.821 4.781 3.960 -0.000 0.000 0.302 45 G C -0.734 174.224 174.900 0.097 0.000 1.301 45 G CA 0.033 45.195 45.100 0.104 0.000 0.965 45 G HN 1.676 nan 8.290 nan 0.000 0.480 46 A N -0.478 122.415 122.820 0.123 0.000 2.556 46 A HA 1.081 5.401 4.320 -0.000 0.000 0.294 46 A C 0.371 178.056 177.584 0.169 0.000 1.091 46 A CA 0.333 52.431 52.037 0.100 0.000 0.704 46 A CB 1.554 20.582 19.000 0.046 0.000 1.300 46 A HN 2.646 nan 8.150 nan 0.000 0.406 47 G N -0.599 108.275 108.800 0.124 0.000 2.341 47 G HA2 0.251 4.211 3.960 -0.000 0.000 0.196 47 G HA3 0.251 4.211 3.960 -0.000 0.000 0.196 47 G C -0.212 174.753 174.900 0.108 0.000 1.231 47 G CA -0.128 45.076 45.100 0.174 0.000 1.155 47 G HN 1.444 nan 8.290 nan 0.000 0.529 48 T N 2.206 116.821 114.554 0.102 0.000 2.750 48 T HA 0.482 4.832 4.350 -0.000 0.000 0.286 48 T C 1.764 176.496 174.700 0.053 0.000 0.911 48 T CA 1.096 63.231 62.100 0.058 0.000 1.130 48 T CB 0.959 69.850 68.868 0.038 0.000 0.873 48 T HN 1.621 nan 8.240 nan 0.000 0.536 49 A N 4.275 127.127 122.820 0.053 0.000 1.903 49 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 49 A C 2.599 180.202 177.584 0.033 0.000 1.191 49 A CA 2.070 54.144 52.037 0.062 0.000 0.638 49 A CB -1.154 17.881 19.000 0.058 0.000 0.823 49 A HN 0.920 nan 8.150 nan 0.000 0.451 50 A N -0.528 122.299 122.820 0.010 0.000 1.940 50 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 50 A C 1.770 179.334 177.584 -0.033 0.000 1.176 50 A CA 2.102 54.129 52.037 -0.017 0.000 0.631 50 A CB -0.600 18.388 19.000 -0.019 0.000 0.814 50 A HN 0.516 nan 8.150 nan 0.000 0.446 51 D N -0.649 119.739 120.400 -0.021 0.000 2.123 51 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 51 D C 2.386 178.668 176.300 -0.030 0.000 0.976 51 D CA 2.042 56.021 54.000 -0.035 0.000 0.831 51 D CB -0.653 40.130 40.800 -0.029 0.000 0.974 51 D HN 0.627 nan 8.370 nan 0.000 0.469 52 T N -0.962 113.597 114.554 0.008 0.000 2.867 52 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 52 T C 1.850 176.496 174.700 -0.090 0.000 1.057 52 T CA 1.388 63.509 62.100 0.035 0.000 1.136 52 T CB -0.051 68.915 68.868 0.165 0.000 0.874 52 T HN -0.018 nan 8.240 nan 0.000 0.466 53 E N 2.227 122.335 120.200 -0.153 0.000 2.046 53 E HA 0.123 4.473 4.350 -0.000 0.000 0.190 53 E C 2.357 178.817 176.600 -0.234 0.000 0.982 53 E CA 1.356 57.560 56.400 -0.328 0.000 0.800 53 E CB -0.925 28.653 29.700 -0.204 0.000 0.756 53 E HN 0.553 nan 8.360 nan 0.000 0.449 54 A N 0.449 123.183 122.820 -0.144 0.000 1.851 54 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 54 A C 2.584 180.087 177.584 -0.135 0.000 1.195 54 A CA 1.763 53.725 52.037 -0.124 0.000 0.622 54 A CB -1.165 17.778 19.000 -0.094 0.000 0.831 54 A HN 0.237 nan 8.150 nan 0.000 0.444 55 V N -0.400 119.448 119.914 -0.110 0.000 2.490 55 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 55 V C 2.690 178.701 176.094 -0.138 0.000 1.061 55 V CA 2.596 64.825 62.300 -0.118 0.000 1.064 55 V CB -0.744 31.063 31.823 -0.027 0.000 0.670 55 V HN 0.688 nan 8.190 nan 0.000 0.461 56 T N -0.877 113.591 114.554 -0.143 0.000 2.612 56 T HA -0.216 4.134 4.350 -0.000 0.000 0.259 56 T C 1.828 176.426 174.700 -0.170 0.000 1.065 56 T CA 1.801 63.810 62.100 -0.151 0.000 1.167 56 T CB -0.215 68.505 68.868 -0.247 0.000 0.863 56 T HN 0.524 nan 8.240 nan 0.000 0.407 57 Q N 0.171 119.854 119.800 -0.194 0.000 2.096 57 Q HA -0.166 4.174 4.340 -0.000 0.000 0.208 57 Q C 2.374 178.288 176.000 -0.143 0.000 0.993 57 Q CA 1.458 57.163 55.803 -0.164 0.000 0.862 57 Q CB -0.456 28.190 28.738 -0.153 0.000 0.915 57 Q HN 0.300 nan 8.270 nan 0.000 0.416 58 L N 0.579 121.710 121.223 -0.154 0.000 1.971 58 L HA -0.224 4.116 4.340 -0.000 0.000 0.215 58 L C 2.061 178.835 176.870 -0.160 0.000 1.072 58 L CA 1.745 56.488 54.840 -0.161 0.000 0.758 58 L CB -0.542 41.385 42.059 -0.220 0.000 0.889 58 L HN 0.143 nan 8.230 nan 0.000 0.433 59 I N 0.086 120.552 120.570 -0.173 0.000 2.286 59 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 59 I C 2.507 178.554 176.117 -0.118 0.000 1.115 59 I CA 1.507 62.719 61.300 -0.147 0.000 1.392 59 I CB -1.261 36.656 38.000 -0.137 0.000 1.065 59 I HN 0.370 nan 8.210 nan 0.000 0.418 60 G N -0.879 107.848 108.800 -0.121 0.000 2.476 60 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.218 60 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.218 60 G C 1.817 176.661 174.900 -0.093 0.000 1.164 60 G CA 1.232 46.263 45.100 -0.116 0.000 0.768 60 G HN 0.454 nan 8.290 nan 0.000 0.560 61 S N 1.033 116.677 115.700 -0.093 0.000 2.343 61 S HA -0.176 4.294 4.470 -0.000 0.000 0.219 61 S C 2.316 176.883 174.600 -0.055 0.000 1.033 61 S CA 1.770 59.928 58.200 -0.070 0.000 1.014 61 S CB -0.486 62.671 63.200 -0.072 0.000 0.915 61 S HN 0.347 nan 8.310 nan 0.000 0.435 62 N N 1.371 120.030 118.700 -0.068 0.000 2.272 62 N HA -0.014 4.726 4.740 -0.000 0.000 0.185 62 N C 1.611 177.101 175.510 -0.033 0.000 1.014 62 N CA 0.932 53.949 53.050 -0.056 0.000 0.870 62 N CB -0.445 37.992 38.487 -0.083 0.000 0.975 62 N HN 0.405 nan 8.380 nan 0.000 0.433 63 I N 1.075 121.619 120.570 -0.045 0.000 2.406 63 I HA -0.124 4.046 4.170 -0.000 0.000 0.249 63 I C 2.252 178.384 176.117 0.025 0.000 1.122 63 I CA 0.784 62.074 61.300 -0.018 0.000 1.431 63 I CB -0.813 37.159 38.000 -0.046 0.000 1.087 63 I HN 0.248 nan 8.210 nan 0.000 0.424 64 E N 0.888 121.086 120.200 -0.003 0.000 2.110 64 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 64 E C 2.388 179.006 176.600 0.029 0.000 0.988 64 E CA 1.002 57.405 56.400 0.005 0.000 0.804 64 E CB 0.101 29.790 29.700 -0.018 0.000 0.745 64 E HN 0.412 nan 8.360 nan 0.000 0.458 65 L N 0.078 121.321 121.223 0.034 0.000 2.044 65 L HA -0.170 4.170 4.340 -0.000 0.000 0.205 65 L C 2.856 179.781 176.870 0.091 0.000 1.075 65 L CA 1.339 56.211 54.840 0.053 0.000 0.747 65 L CB -0.891 41.187 42.059 0.032 0.000 0.903 65 L HN 0.358 nan 8.230 nan 0.000 0.435 66 H N -0.328 118.730 119.070 -0.020 0.000 2.387 66 H HA -0.199 4.357 4.556 -0.000 0.000 0.299 66 H C 2.453 177.806 175.328 0.042 0.000 1.099 66 H CA 1.861 57.892 56.048 -0.027 0.000 1.315 66 H CB 0.363 30.089 29.762 -0.060 0.000 1.380 66 H HN 0.284 nan 8.280 nan 0.000 0.513 67 S N -0.067 115.678 115.700 0.075 0.000 2.343 67 S HA -0.130 4.340 4.470 -0.000 0.000 0.219 67 S C 2.307 176.913 174.600 0.010 0.000 1.033 67 S CA 1.125 59.342 58.200 0.027 0.000 1.014 67 S CB -0.395 62.834 63.200 0.049 0.000 0.915 67 S HN 0.275 nan 8.310 nan 0.000 0.435 68 L N 0.752 121.996 121.223 0.034 0.000 2.021 68 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 68 L C 2.319 179.216 176.870 0.045 0.000 1.074 68 L CA 2.111 56.970 54.840 0.032 0.000 0.760 68 L CB -1.523 40.560 42.059 0.039 0.000 0.889 68 L HN 0.575 nan 8.230 nan 0.000 0.433 69 Y N 0.120 120.371 120.300 -0.082 0.000 2.274 69 Y HA -0.209 4.341 4.550 -0.000 0.000 0.290 69 Y C 2.428 178.247 175.900 -0.136 0.000 1.145 69 Y CA 1.805 59.846 58.100 -0.098 0.000 1.203 69 Y CB -0.174 38.228 38.460 -0.097 0.000 0.984 69 Y HN 0.392 nan 8.280 nan 0.000 0.533 70 T N -4.476 110.112 114.554 0.056 0.000 3.054 70 T HA 0.162 4.512 4.350 -0.000 0.000 0.255 70 T C 0.746 175.420 174.700 -0.042 0.000 1.035 70 T CA 0.388 62.472 62.100 -0.026 0.000 0.941 70 T CB -0.470 68.292 68.868 -0.176 0.000 1.026 70 T HN 0.162 nan 8.240 nan 0.000 0.533 71 S N 1.050 116.730 115.700 -0.034 0.000 3.549 71 S HA -0.165 4.305 4.470 -0.000 0.000 0.366 71 S C 0.046 174.638 174.600 -0.012 0.000 1.012 71 S CA 0.462 58.647 58.200 -0.024 0.000 1.141 71 S CB -1.426 61.754 63.200 -0.034 0.000 0.910 71 S HN 0.766 nan 8.310 nan 0.000 0.471 72 R N 0.288 120.784 120.500 -0.008 0.000 2.725 72 R HA 0.352 4.692 4.340 -0.000 0.000 0.277 72 R C -0.482 175.835 176.300 0.029 0.000 0.987 72 R CA -0.975 55.132 56.100 0.011 0.000 0.901 72 R CB 1.050 31.357 30.300 0.011 0.000 1.207 72 R HN 0.158 nan 8.270 nan 0.000 0.463 73 E N 2.480 122.703 120.200 0.039 0.000 2.415 73 E HA 0.090 4.440 4.350 -0.000 0.000 0.262 73 E C -2.123 174.515 176.600 0.063 0.000 1.038 73 E CA -1.368 55.062 56.400 0.049 0.000 0.921 73 E CB 0.367 30.099 29.700 0.053 0.000 0.950 73 E HN 0.258 nan 8.360 nan 0.000 0.438 74 P HA 0.118 nan 4.420 nan 0.000 0.271 74 P C -0.438 176.897 177.300 0.059 0.000 1.218 74 P CA 0.222 63.364 63.100 0.069 0.000 0.780 74 P CB 0.619 32.347 31.700 0.046 0.000 0.901 75 R N 1.425 121.949 120.500 0.040 0.000 2.514 75 R HA 0.272 4.612 4.340 -0.000 0.000 0.301 75 R C 1.024 177.300 176.300 -0.040 0.000 0.962 75 R CA -0.807 55.296 56.100 0.006 0.000 0.882 75 R CB 1.438 31.734 30.300 -0.007 0.000 1.143 75 R HN 0.178 nan 8.270 nan 0.000 0.452 76 V N 2.468 122.349 119.914 -0.055 0.000 2.332 76 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 76 V C 2.274 178.285 176.094 -0.139 0.000 1.055 76 V CA 2.107 64.387 62.300 -0.033 0.000 1.038 76 V CB -0.567 31.307 31.823 0.086 0.000 0.651 76 V HN 0.763 nan 8.190 nan 0.000 0.450 77 V N -2.119 117.655 119.914 -0.233 0.000 2.720 77 V HA -0.175 3.945 4.120 -0.000 0.000 0.256 77 V C 2.170 178.122 176.094 -0.236 0.000 1.082 77 V CA 2.145 64.268 62.300 -0.296 0.000 1.101 77 V CB -0.921 30.764 31.823 -0.230 0.000 0.693 77 V HN 0.471 nan 8.190 nan 0.000 0.479 78 S N 1.043 116.637 115.700 -0.176 0.000 2.362 78 S HA 0.126 4.596 4.470 -0.000 0.000 0.221 78 S C 2.322 176.818 174.600 -0.173 0.000 1.032 78 S CA 1.309 59.400 58.200 -0.183 0.000 0.973 78 S CB -0.497 62.589 63.200 -0.191 0.000 0.849 78 S HN 0.851 nan 8.310 nan 0.000 0.465 79 A N 1.456 124.195 122.820 -0.134 0.000 1.908 79 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 79 A C 2.108 179.620 177.584 -0.120 0.000 1.181 79 A CA 1.369 53.343 52.037 -0.105 0.000 0.627 79 A CB -0.772 18.196 19.000 -0.054 0.000 0.818 79 A HN 0.389 nan 8.150 nan 0.000 0.445 80 L N -0.751 120.365 121.223 -0.178 0.000 1.948 80 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 80 L C 2.589 179.342 176.870 -0.195 0.000 1.074 80 L CA 2.663 57.357 54.840 -0.242 0.000 0.753 80 L CB -0.783 40.967 42.059 -0.515 0.000 0.888 80 L HN 0.457 nan 8.230 nan 0.000 0.432 81 Q N -1.148 118.524 119.800 -0.214 0.000 2.197 81 Q HA -0.247 4.093 4.340 -0.000 0.000 0.207 81 Q C 2.077 178.006 176.000 -0.118 0.000 0.984 81 Q CA 2.300 58.003 55.803 -0.167 0.000 0.869 81 Q CB -0.183 28.454 28.738 -0.169 0.000 0.906 81 Q HN 0.543 nan 8.270 nan 0.000 0.426 82 M N -1.190 118.339 119.600 -0.118 0.000 2.123 82 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 82 M C 1.947 178.228 176.300 -0.031 0.000 1.069 82 M CA 1.122 56.370 55.300 -0.085 0.000 1.133 82 M CB -0.244 32.286 32.600 -0.117 0.000 1.356 82 M HN 0.209 nan 8.290 nan 0.000 0.415 83 L N 0.647 121.846 121.223 -0.039 0.000 1.989 83 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 83 L C 2.579 179.483 176.870 0.057 0.000 1.071 83 L CA 1.763 56.609 54.840 0.011 0.000 0.749 83 L CB -0.873 41.180 42.059 -0.010 0.000 0.890 83 L HN 0.324 nan 8.230 nan 0.000 0.431 84 K N 0.104 120.509 120.400 0.008 0.000 2.103 84 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 84 K C 1.943 178.584 176.600 0.069 0.000 1.048 84 K CA 1.661 57.964 56.287 0.027 0.000 0.930 84 K CB -0.228 32.252 32.500 -0.034 0.000 0.716 84 K HN 0.360 nan 8.250 nan 0.000 0.444 85 Q N -0.868 118.958 119.800 0.043 0.000 2.245 85 Q HA -0.128 4.211 4.340 -0.000 0.000 0.201 85 Q C 1.825 177.919 176.000 0.157 0.000 0.955 85 Q CA 1.293 57.133 55.803 0.061 0.000 0.870 85 Q CB -0.055 28.680 28.738 -0.004 0.000 0.945 85 Q HN 0.594 nan 8.270 nan 0.000 0.461 86 H N 0.690 119.800 119.070 0.066 0.000 2.317 86 H HA 0.022 4.578 4.556 -0.000 0.000 0.304 86 H C 1.857 177.293 175.328 0.180 0.000 1.067 86 H CA 1.165 57.285 56.048 0.119 0.000 1.352 86 H CB -0.056 29.757 29.762 0.085 0.000 1.398 86 H HN 0.056 nan 8.280 nan 0.000 0.510 87 L N -0.590 120.742 121.223 0.182 0.000 2.013 87 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 87 L C 2.289 179.187 176.870 0.046 0.000 1.073 87 L CA 1.698 56.579 54.840 0.069 0.000 0.753 87 L CB -0.615 41.473 42.059 0.048 0.000 0.890 87 L HN 0.311 nan 8.230 nan 0.000 0.432 88 F N 0.977 120.905 119.950 -0.036 0.000 2.202 88 F HA -0.275 4.252 4.527 -0.000 0.000 0.301 88 F C 2.611 178.352 175.800 -0.099 0.000 1.082 88 F CA 1.793 59.761 58.000 -0.053 0.000 1.313 88 F CB -0.114 38.863 39.000 -0.038 0.000 1.024 88 F HN -0.081 nan 8.300 nan 0.000 0.495 89 K N -0.488 119.944 120.400 0.054 0.000 2.063 89 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 89 K C 0.992 177.328 176.600 -0.439 0.000 1.048 89 K CA 1.727 57.908 56.287 -0.176 0.000 0.928 89 K CB -0.502 31.848 32.500 -0.250 0.000 0.713 89 K HN 0.365 nan 8.250 nan 0.000 0.442 90 Y N 2.460 122.613 120.300 -0.245 0.000 2.627 90 Y HA 0.073 4.623 4.550 -0.000 0.000 0.339 90 Y C 0.155 175.893 175.900 -0.271 0.000 1.137 90 Y CA -0.463 57.511 58.100 -0.211 0.000 1.361 90 Y CB -0.437 37.891 38.460 -0.219 0.000 1.180 90 Y HN 0.112 nan 8.280 nan 0.000 0.512 94 H N 0.570 119.538 119.070 -0.170 0.000 2.457 94 H HA 0.158 4.714 4.556 -0.000 0.000 0.294 94 H C 1.020 176.281 175.328 -0.111 0.000 1.064 94 H CA 0.538 56.527 56.048 -0.097 0.000 1.330 94 H CB 0.424 30.163 29.762 -0.039 0.000 1.395 94 H HN 0.265 nan 8.280 nan 0.000 0.541 95 I N 2.187 122.724 120.570 -0.055 0.000 2.241 95 I HA 0.075 4.245 4.170 -0.000 0.000 0.294 95 I C 0.801 176.851 176.117 -0.112 0.000 1.145 95 I CA -0.389 60.849 61.300 -0.104 0.000 1.261 95 I CB 0.703 38.608 38.000 -0.158 0.000 1.475 95 I HN 0.043 nan 8.210 nan 0.000 0.533 96 G N 5.751 114.517 108.800 -0.056 0.000 2.819 96 G HA2 0.309 4.269 3.960 -0.000 0.000 0.272 96 G HA3 0.309 4.269 3.960 -0.000 0.000 0.272 96 G C 0.315 175.207 174.900 -0.014 0.000 0.701 96 G CA -0.172 44.919 45.100 -0.014 0.000 2.095 96 G HN 0.659 nan 8.290 nan 0.000 0.577 97 A N 1.776 124.490 122.820 -0.177 0.000 2.318 97 A HA 0.738 5.058 4.320 -0.000 0.000 0.317 97 A C -1.322 176.060 177.584 -0.336 0.000 1.159 97 A CA -0.690 51.277 52.037 -0.116 0.000 0.799 97 A CB 1.089 20.051 19.000 -0.062 0.000 1.194 97 A HN 0.455 nan 8.150 nan 0.000 0.479 98 Y N 2.132 122.427 120.300 -0.007 0.000 2.326 98 Y HA 0.613 5.163 4.550 -0.000 0.000 0.331 98 Y C -0.270 175.627 175.900 -0.005 0.000 0.962 98 Y CA -0.332 57.738 58.100 -0.050 0.000 1.167 98 Y CB 1.793 40.178 38.460 -0.125 0.000 1.148 98 Y HN 0.569 nan 8.280 nan 0.000 0.463 99 L N 4.493 125.774 121.223 0.096 0.000 2.371 99 L HA 0.639 4.979 4.340 -0.000 0.000 0.262 99 L C -0.922 176.022 176.870 0.123 0.000 1.006 99 L CA -0.795 54.110 54.840 0.109 0.000 0.818 99 L CB 2.756 44.872 42.059 0.095 0.000 1.354 99 L HN 0.510 nan 8.230 nan 0.000 0.415 100 I N 2.508 123.151 120.570 0.122 0.000 2.411 100 I HA 0.355 4.525 4.170 -0.000 0.000 0.284 100 I C -0.855 175.351 176.117 0.149 0.000 1.012 100 I CA -0.678 60.700 61.300 0.131 0.000 1.119 100 I CB 2.072 40.134 38.000 0.104 0.000 1.261 100 I HN 0.259 nan 8.210 nan 0.000 0.448 101 V N 7.255 127.278 119.914 0.182 0.000 2.370 101 V HA 0.880 5.000 4.120 -0.000 0.000 0.283 101 V C -0.208 176.022 176.094 0.228 0.000 1.023 101 V CA 0.022 62.441 62.300 0.199 0.000 0.857 101 V CB 1.288 33.219 31.823 0.180 0.000 0.985 101 V HN 0.764 nan 8.190 nan 0.000 0.443 102 A N 4.692 127.640 122.820 0.212 0.000 2.430 102 A HA 1.094 5.414 4.320 -0.000 0.000 0.300 102 A C 0.093 177.813 177.584 0.226 0.000 1.124 102 A CA -0.215 51.935 52.037 0.188 0.000 0.766 102 A CB 1.947 21.037 19.000 0.150 0.000 1.328 102 A HN 2.259 nan 8.150 nan 0.000 0.424 103 G N -1.289 107.630 108.800 0.198 0.000 2.358 103 G HA2 0.609 4.569 3.960 -0.000 0.000 0.301 103 G HA3 0.609 4.569 3.960 -0.000 0.000 0.301 103 G C -0.957 174.059 174.900 0.192 0.000 1.539 103 G CA 0.119 45.347 45.100 0.214 0.000 0.893 103 G HN 2.004 nan 8.290 nan 0.000 0.636 104 V N -1.248 118.763 119.914 0.162 0.000 2.994 104 V HA 0.825 4.945 4.120 -0.000 0.000 0.318 104 V C -1.429 174.755 176.094 0.150 0.000 1.085 104 V CA -1.879 60.499 62.300 0.130 0.000 0.998 104 V CB 1.694 33.554 31.823 0.061 0.000 1.063 104 V HN 0.487 nan 8.190 nan 0.000 0.447 105 P HA -0.072 nan 4.420 nan 0.000 0.218 105 P C 1.400 178.754 177.300 0.089 0.000 1.148 105 P CA 1.975 65.122 63.100 0.078 0.000 0.822 105 P CB -0.043 31.698 31.700 0.067 0.000 0.784 106 T N -4.698 109.939 114.554 0.139 0.000 3.148 106 T HA 0.442 4.792 4.350 -0.000 0.000 0.253 106 T C 0.992 175.759 174.700 0.113 0.000 1.134 106 T CA 0.284 62.475 62.100 0.152 0.000 1.051 106 T CB -0.186 68.811 68.868 0.215 0.000 0.959 106 T HN 0.308 nan 8.240 nan 0.000 0.525 107 G N 1.385 110.229 108.800 0.072 0.000 2.280 107 G HA2 0.240 4.200 3.960 -0.000 0.000 0.277 107 G HA3 0.240 4.200 3.960 -0.000 0.000 0.277 107 G C -0.684 174.084 174.900 -0.219 0.000 1.288 107 G CA -0.501 44.543 45.100 -0.093 0.000 1.075 107 G HN 0.966 nan 8.290 nan 0.000 0.480 108 S N -0.107 115.363 115.700 -0.384 0.000 2.608 108 S HA 0.873 5.343 4.470 -0.000 0.000 0.291 108 S C -0.480 173.697 174.600 -0.705 0.000 1.146 108 S CA -0.540 57.443 58.200 -0.361 0.000 1.043 108 S CB 1.669 64.710 63.200 -0.265 0.000 1.037 108 S HN 0.932 nan 8.310 nan 0.000 0.520 109 H N 0.304 119.307 119.070 -0.111 0.000 2.961 109 H HA 0.673 5.229 4.556 -0.000 0.000 0.371 109 H C -1.610 173.506 175.328 -0.354 0.000 1.190 109 H CA -0.791 55.085 56.048 -0.287 0.000 1.138 109 H CB 1.856 31.555 29.762 -0.104 0.000 1.816 109 H HN 0.558 nan 8.280 nan 0.000 0.551 110 L N 2.316 123.181 121.223 -0.597 0.000 2.516 110 L HA 0.480 4.820 4.340 -0.000 0.000 0.267 110 L C -2.012 174.493 176.870 -0.608 0.000 0.957 110 L CA -0.281 54.334 54.840 -0.374 0.000 0.860 110 L CB 1.011 42.939 42.059 -0.218 0.000 1.265 110 L HN 0.427 nan 8.230 nan 0.000 0.403 111 F N 1.458 121.426 119.950 0.030 0.000 2.650 111 F HA 0.844 5.371 4.527 -0.000 0.000 0.320 111 F C 0.017 175.837 175.800 0.034 0.000 1.091 111 F CA -0.486 57.522 58.000 0.014 0.000 0.962 111 F CB 2.436 41.445 39.000 0.015 0.000 1.363 111 F HN 0.451 nan 8.300 nan 0.000 0.482 112 S N 0.937 116.800 115.700 0.271 0.000 2.541 112 S HA 0.880 5.350 4.470 -0.000 0.000 0.280 112 S C -1.350 173.378 174.600 0.213 0.000 1.112 112 S CA -0.671 57.654 58.200 0.208 0.000 0.925 112 S CB 1.520 64.834 63.200 0.190 0.000 1.067 112 S HN 0.530 nan 8.310 nan 0.000 0.479 113 I N 2.765 123.453 120.570 0.196 0.000 2.498 113 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 113 I C -0.184 176.047 176.117 0.191 0.000 1.032 113 I CA -0.664 60.736 61.300 0.166 0.000 1.073 113 I CB 1.880 39.924 38.000 0.073 0.000 1.251 113 I HN 0.670 nan 8.210 nan 0.000 0.426 114 H N 3.574 122.659 119.070 0.025 0.000 2.467 114 H HA 0.270 4.826 4.556 -0.000 0.000 0.331 114 H C 0.836 176.016 175.328 -0.246 0.000 1.120 114 H CA -0.440 55.592 56.048 -0.026 0.000 1.270 114 H CB 2.350 32.215 29.762 0.172 0.000 1.466 114 H HN 0.841 nan 8.280 nan 0.000 0.504 115 A N 2.655 125.047 122.820 -0.713 0.000 2.148 115 A HA -0.223 4.097 4.320 -0.000 0.000 0.222 115 A C 1.453 178.890 177.584 -0.245 0.000 1.161 115 A CA 1.468 53.185 52.037 -0.532 0.000 0.662 115 A CB -0.607 17.938 19.000 -0.760 0.000 0.799 115 A HN 0.761 nan 8.150 nan 0.000 0.466 116 H N -1.720 117.298 119.070 -0.087 0.000 2.548 116 H HA 0.225 4.781 4.556 -0.000 0.000 0.265 116 H C 1.506 176.860 175.328 0.045 0.000 0.969 116 H CA 0.646 56.662 56.048 -0.053 0.000 1.155 116 H CB 0.228 29.981 29.762 -0.016 0.000 1.394 116 H HN 0.683 nan 8.280 nan 0.000 0.570 117 G N 1.721 110.626 108.800 0.174 0.000 2.173 117 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.174 117 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.174 117 G C -0.024 174.973 174.900 0.161 0.000 1.025 117 G CA 0.247 45.466 45.100 0.199 0.000 0.706 117 G HN 0.438 nan 8.290 nan 0.000 0.499 118 S N -0.318 115.461 115.700 0.132 0.000 2.501 118 S HA 0.889 5.359 4.470 -0.000 0.000 0.301 118 S C -0.008 174.618 174.600 0.044 0.000 1.096 118 S CA 0.236 58.470 58.200 0.056 0.000 1.063 118 S CB 2.519 65.724 63.200 0.008 0.000 1.042 118 S HN 1.436 nan 8.310 nan 0.000 0.494 119 T N -0.665 113.894 114.554 0.008 0.000 2.924 119 T HA 0.756 5.106 4.350 -0.000 0.000 0.291 119 T C -1.451 173.270 174.700 0.035 0.000 1.045 119 T CA -0.749 61.369 62.100 0.029 0.000 1.015 119 T CB 1.654 70.501 68.868 -0.036 0.000 1.103 119 T HN 0.597 nan 8.240 nan 0.000 0.496 120 D N -0.134 120.324 120.400 0.097 0.000 2.596 120 D HA 0.602 5.242 4.640 -0.000 0.000 0.234 120 D C -1.316 175.081 176.300 0.163 0.000 1.181 120 D CA -0.377 53.669 54.000 0.078 0.000 0.856 120 D CB 2.768 43.580 40.800 0.020 0.000 1.498 120 D HN 0.553 nan 8.370 nan 0.000 0.446 121 V N -0.329 119.629 119.914 0.072 0.000 2.876 121 V HA 0.953 5.072 4.120 -0.000 0.000 0.312 121 V C -0.529 175.454 176.094 -0.186 0.000 1.085 121 V CA -0.000 62.283 62.300 -0.027 0.000 0.945 121 V CB 1.666 33.508 31.823 0.031 0.000 1.017 121 V HN 0.730 nan 8.190 nan 0.000 0.428 122 G N 3.509 112.115 108.800 -0.323 0.000 2.506 122 G HA2 0.342 4.302 3.960 -0.000 0.000 0.292 122 G HA3 0.342 4.302 3.960 -0.000 0.000 0.292 122 G C -1.098 173.525 174.900 -0.461 0.000 1.425 122 G CA -0.193 44.672 45.100 -0.392 0.000 0.788 122 G HN 0.671 nan 8.290 nan 0.000 0.490 123 Y N -0.433 119.741 120.300 -0.210 0.000 2.517 123 Y HA 0.284 4.834 4.550 -0.000 0.000 0.281 123 Y C 0.520 176.428 175.900 0.013 0.000 1.125 123 Y CA 0.754 58.832 58.100 -0.036 0.000 1.283 123 Y CB 0.319 38.846 38.460 0.112 0.000 1.042 123 Y HN 0.542 nan 8.280 nan 0.000 0.547 124 Y N -1.911 118.245 120.300 -0.239 0.000 2.480 124 Y HA 0.702 5.252 4.550 -0.000 0.000 0.329 124 Y C -1.819 173.996 175.900 -0.142 0.000 1.127 124 Y CA -2.632 55.353 58.100 -0.191 0.000 1.037 124 Y CB 0.456 38.704 38.460 -0.353 0.000 1.320 124 Y HN -0.190 nan 8.280 nan 0.000 0.446 125 L N 2.715 123.885 121.223 -0.088 0.000 2.491 125 L HA 0.949 5.288 4.340 -0.000 0.000 0.254 125 L C -0.728 176.148 176.870 0.009 0.000 1.048 125 L CA -1.083 53.694 54.840 -0.106 0.000 0.855 125 L CB 2.652 44.666 42.059 -0.075 0.000 1.466 125 L HN 0.923 nan 8.230 nan 0.000 0.409 126 S N 0.130 115.838 115.700 0.014 0.000 2.565 126 S HA 0.876 5.346 4.470 -0.000 0.000 0.269 126 S C -1.507 173.108 174.600 0.024 0.000 1.153 126 S CA -0.796 57.423 58.200 0.033 0.000 0.835 126 S CB 1.921 65.145 63.200 0.040 0.000 1.122 126 S HN 0.579 nan 8.310 nan 0.000 0.462 127 L N 0.549 121.782 121.223 0.016 0.000 2.479 127 L HA 0.872 5.212 4.340 -0.000 0.000 0.255 127 L C 0.343 177.196 176.870 -0.029 0.000 1.026 127 L CA -0.026 54.807 54.840 -0.012 0.000 0.842 127 L CB 2.116 44.175 42.059 0.001 0.000 1.444 127 L HN 1.505 nan 8.230 nan 0.000 0.409 128 G N 0.170 108.925 108.800 -0.074 0.000 2.434 128 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.671 128 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.671 128 G C 0.387 175.243 174.900 -0.072 0.000 1.280 128 G CA -0.035 45.021 45.100 -0.072 0.000 0.975 128 G HN 0.851 nan 8.290 nan 0.000 0.510 129 S N -1.041 114.624 115.700 -0.060 0.000 2.382 129 S HA 0.090 4.560 4.470 -0.000 0.000 0.228 129 S C 2.392 176.972 174.600 -0.032 0.000 1.027 129 S CA 2.107 60.278 58.200 -0.048 0.000 0.991 129 S CB -0.371 62.807 63.200 -0.038 0.000 0.823 129 S HN 2.148 nan 8.310 nan 0.000 0.469 130 G N 0.828 109.611 108.800 -0.029 0.000 2.848 130 G HA2 0.030 3.990 3.960 -0.000 0.000 0.208 130 G HA3 0.030 3.990 3.960 -0.000 0.000 0.208 130 G C 1.226 176.120 174.900 -0.010 0.000 1.152 130 G CA 0.526 45.615 45.100 -0.019 0.000 0.789 130 G HN 0.533 nan 8.290 nan 0.000 0.531 131 S N 0.178 115.868 115.700 -0.017 0.000 2.390 131 S HA -0.211 4.259 4.470 -0.000 0.000 0.234 131 S C 2.322 176.926 174.600 0.006 0.000 1.063 131 S CA 1.622 59.817 58.200 -0.008 0.000 1.108 131 S CB -0.153 63.033 63.200 -0.023 0.000 0.975 131 S HN 0.205 nan 8.310 nan 0.000 0.442 132 L N 1.282 122.508 121.223 0.004 0.000 2.109 132 L HA 0.203 4.543 4.340 -0.000 0.000 0.207 132 L C 2.765 179.647 176.870 0.019 0.000 1.086 132 L CA 1.576 56.424 54.840 0.013 0.000 0.760 132 L CB -1.205 40.859 42.059 0.009 0.000 0.910 132 L HN 0.385 nan 8.230 nan 0.000 0.437 133 A N -0.424 122.407 122.820 0.018 0.000 1.902 133 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 133 A C 2.504 180.104 177.584 0.026 0.000 1.181 133 A CA 1.762 53.814 52.037 0.026 0.000 0.623 133 A CB -0.882 18.136 19.000 0.031 0.000 0.818 133 A HN 0.360 nan 8.150 nan 0.000 0.443 134 A N -1.035 121.800 122.820 0.025 0.000 1.873 134 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 134 A C 2.168 179.779 177.584 0.046 0.000 1.186 134 A CA 2.186 54.243 52.037 0.034 0.000 0.616 134 A CB -0.514 18.506 19.000 0.033 0.000 0.823 134 A HN 0.539 nan 8.150 nan 0.000 0.442 135 M N 0.435 120.065 119.600 0.050 0.000 2.279 135 M HA -0.030 4.449 4.480 -0.000 0.000 0.264 135 M C 2.001 178.338 176.300 0.063 0.000 1.062 135 M CA 1.371 56.716 55.300 0.076 0.000 1.099 135 M CB -0.683 31.952 32.600 0.058 0.000 1.394 135 M HN 0.394 nan 8.290 nan 0.000 0.426 136 A N -0.995 121.844 122.820 0.031 0.000 1.902 136 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 136 A C 2.149 179.711 177.584 -0.035 0.000 1.181 136 A CA 2.043 54.086 52.037 0.009 0.000 0.623 136 A CB -1.170 17.834 19.000 0.006 0.000 0.818 136 A HN 0.368 nan 8.150 nan 0.000 0.443 137 V N 0.263 120.146 119.914 -0.052 0.000 2.307 137 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 137 V C 2.564 178.570 176.094 -0.146 0.000 1.045 137 V CA 1.872 64.078 62.300 -0.157 0.000 1.024 137 V CB -0.861 30.910 31.823 -0.087 0.000 0.651 137 V HN 0.563 nan 8.190 nan 0.000 0.449 138 L N -0.365 120.852 121.223 -0.011 0.000 2.046 138 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 138 L C 2.550 179.394 176.870 -0.044 0.000 1.077 138 L CA 1.412 56.259 54.840 0.012 0.000 0.747 138 L CB -0.742 41.413 42.059 0.160 0.000 0.896 138 L HN 0.309 nan 8.230 nan 0.000 0.432 139 E N -0.067 120.155 120.200 0.037 0.000 2.472 139 E HA -0.089 4.260 4.350 -0.000 0.000 0.200 139 E C 2.015 178.635 176.600 0.034 0.000 1.046 139 E CA 0.762 57.199 56.400 0.062 0.000 0.871 139 E CB 0.132 29.893 29.700 0.103 0.000 0.806 139 E HN 0.469 nan 8.360 nan 0.000 0.533 140 S N -0.496 115.182 115.700 -0.036 0.000 2.514 140 S HA 0.042 4.512 4.470 -0.000 0.000 0.223 140 S C 1.126 175.863 174.600 0.228 0.000 1.046 140 S CA 0.028 58.225 58.200 -0.005 0.000 0.914 140 S CB 0.213 63.300 63.200 -0.189 0.000 0.807 140 S HN 0.278 nan 8.310 nan 0.000 0.497 141 H N -1.628 117.467 119.070 0.042 0.000 2.893 141 H HA 0.310 4.866 4.556 -0.000 0.000 0.270 141 H C -0.329 175.006 175.328 0.012 0.000 1.095 141 H CA -1.334 54.727 56.048 0.021 0.000 1.186 141 H CB -0.209 29.566 29.762 0.022 0.000 1.562 141 H HN 0.387 nan 8.280 nan 0.000 0.536 142 W N 3.926 125.183 121.300 -0.073 0.000 2.202 142 W HA 0.358 5.018 4.660 -0.000 0.000 0.332 142 W C -0.035 176.399 176.519 -0.141 0.000 1.263 142 W CA -0.131 57.102 57.345 -0.187 0.000 1.223 142 W CB 0.624 29.767 29.460 -0.528 0.000 1.128 142 W HN 0.032 nan 8.180 nan 0.000 0.573 143 K N 3.573 123.306 120.400 -1.113 0.000 2.556 143 K HA 0.345 4.665 4.320 -0.000 0.000 0.274 143 K C -1.326 174.256 176.600 -1.695 0.000 0.966 143 K CA -1.108 54.540 56.287 -1.065 0.000 0.865 143 K CB 1.555 33.755 32.500 -0.501 0.000 1.444 143 K HN 0.553 nan 8.250 nan 0.000 0.433 144 Q N 1.223 120.326 119.800 -1.161 0.000 2.332 144 Q HA 0.032 4.372 4.340 -0.000 0.000 0.263 144 Q C -0.837 174.882 176.000 -0.468 0.000 0.979 144 Q CA 0.765 56.094 55.803 -0.790 0.000 0.885 144 Q CB 0.352 28.847 28.738 -0.405 0.000 1.218 144 Q HN 0.672 nan 8.270 nan 0.000 0.405 145 D N 2.494 122.705 120.400 -0.315 0.000 2.823 145 D HA -0.163 4.477 4.640 -0.000 0.000 0.248 145 D C -1.191 175.025 176.300 -0.141 0.000 1.076 145 D CA 0.477 54.379 54.000 -0.164 0.000 0.760 145 D CB -0.937 39.783 40.800 -0.133 0.000 1.065 145 D HN 0.448 nan 8.370 nan 0.000 0.432 146 L N 0.592 121.750 121.223 -0.107 0.000 2.375 146 L HA 0.325 4.665 4.340 -0.000 0.000 0.271 146 L C 1.845 178.734 176.870 0.031 0.000 1.107 146 L CA -0.232 54.565 54.840 -0.070 0.000 0.806 146 L CB 1.054 43.086 42.059 -0.046 0.000 1.146 146 L HN 0.135 nan 8.230 nan 0.000 0.447 147 T N -1.695 112.843 114.554 -0.027 0.000 2.754 147 T HA 0.115 4.465 4.350 -0.000 0.000 0.286 147 T C 1.039 175.636 174.700 -0.172 0.000 0.997 147 T CA -0.447 61.638 62.100 -0.025 0.000 0.982 147 T CB 0.840 69.676 68.868 -0.054 0.000 1.027 147 T HN 0.721 nan 8.240 nan 0.000 0.529 148 K N 0.083 120.315 120.400 -0.281 0.000 2.103 148 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 148 K C 1.887 178.189 176.600 -0.497 0.000 1.048 148 K CA 1.716 57.542 56.287 -0.769 0.000 0.930 148 K CB -0.207 32.028 32.500 -0.443 0.000 0.716 148 K HN 0.633 nan 8.250 nan 0.000 0.444 149 E N 0.920 120.969 120.200 -0.252 0.000 2.107 149 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 149 E C 1.768 178.296 176.600 -0.119 0.000 0.982 149 E CA 1.250 57.555 56.400 -0.158 0.000 0.809 149 E CB 0.076 29.723 29.700 -0.089 0.000 0.756 149 E HN 0.406 nan 8.360 nan 0.000 0.459 150 E N 0.222 120.352 120.200 -0.116 0.000 2.077 150 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 150 E C 2.053 178.618 176.600 -0.057 0.000 0.989 150 E CA 0.983 57.338 56.400 -0.074 0.000 0.800 150 E CB -0.173 29.479 29.700 -0.079 0.000 0.746 150 E HN 0.254 nan 8.360 nan 0.000 0.452 151 A N 1.460 124.218 122.820 -0.104 0.000 1.902 151 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 151 A C 2.208 179.767 177.584 -0.041 0.000 1.181 151 A CA 1.113 53.127 52.037 -0.038 0.000 0.623 151 A CB -0.647 18.320 19.000 -0.054 0.000 0.818 151 A HN 0.132 nan 8.150 nan 0.000 0.443 152 I N -0.726 119.765 120.570 -0.131 0.000 2.127 152 I HA -0.282 3.888 4.170 -0.000 0.000 0.241 152 I C 2.656 178.803 176.117 0.050 0.000 1.075 152 I CA 1.615 62.864 61.300 -0.083 0.000 1.334 152 I CB -0.361 37.538 38.000 -0.169 0.000 1.040 152 I HN 0.282 nan 8.210 nan 0.000 0.405 153 K N 0.821 121.255 120.400 0.057 0.000 2.001 153 K HA -0.240 4.080 4.320 -0.000 0.000 0.214 153 K C 2.167 178.827 176.600 0.099 0.000 1.050 153 K CA 1.730 58.073 56.287 0.093 0.000 0.934 153 K CB -0.674 31.858 32.500 0.054 0.000 0.718 153 K HN 0.098 nan 8.250 nan 0.000 0.443 154 L N 1.100 122.377 121.223 0.090 0.000 1.951 154 L HA -0.225 4.115 4.340 -0.000 0.000 0.222 154 L C 2.329 179.271 176.870 0.120 0.000 1.078 154 L CA 2.667 57.581 54.840 0.123 0.000 0.778 154 L CB -1.248 40.896 42.059 0.141 0.000 0.893 154 L HN 0.270 nan 8.230 nan 0.000 0.436 155 A N -1.683 121.206 122.820 0.115 0.000 1.986 155 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 155 A C 2.534 180.175 177.584 0.094 0.000 1.171 155 A CA 2.345 54.445 52.037 0.105 0.000 0.640 155 A CB -1.206 17.849 19.000 0.092 0.000 0.811 155 A HN 0.645 nan 8.150 nan 0.000 0.451 156 S N -0.551 115.215 115.700 0.111 0.000 2.355 156 S HA -0.166 4.304 4.470 -0.000 0.000 0.222 156 S C 1.708 176.363 174.600 0.092 0.000 1.031 156 S CA 1.589 59.864 58.200 0.125 0.000 0.993 156 S CB -0.469 62.847 63.200 0.195 0.000 0.859 156 S HN 0.572 nan 8.310 nan 0.000 0.453 157 D N 1.659 122.121 120.400 0.102 0.000 2.084 157 D HA -0.010 4.630 4.640 -0.000 0.000 0.194 157 D C 2.312 178.665 176.300 0.088 0.000 0.990 157 D CA 1.419 55.484 54.000 0.107 0.000 0.826 157 D CB -0.876 40.001 40.800 0.128 0.000 0.971 157 D HN 0.465 nan 8.370 nan 0.000 0.453 158 A N 1.301 124.167 122.820 0.077 0.000 1.903 158 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 158 A C 2.209 179.814 177.584 0.034 0.000 1.191 158 A CA 1.306 53.378 52.037 0.058 0.000 0.638 158 A CB -0.724 18.317 19.000 0.069 0.000 0.823 158 A HN 0.183 nan 8.150 nan 0.000 0.451 159 I N -0.081 120.504 120.570 0.025 0.000 2.286 159 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 159 I C 2.590 178.661 176.117 -0.076 0.000 1.115 159 I CA 1.537 62.825 61.300 -0.020 0.000 1.392 159 I CB -1.620 36.370 38.000 -0.018 0.000 1.065 159 I HN 0.515 nan 8.210 nan 0.000 0.418 160 Q N 0.547 120.319 119.800 -0.047 0.000 2.124 160 Q HA -0.175 4.164 4.340 -0.000 0.000 0.202 160 Q C 2.442 178.415 176.000 -0.044 0.000 0.977 160 Q CA 1.755 57.492 55.803 -0.110 0.000 0.850 160 Q CB -0.213 28.608 28.738 0.139 0.000 0.901 160 Q HN 0.550 nan 8.270 nan 0.000 0.429 161 A N 1.281 124.142 122.820 0.068 0.000 1.873 161 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 161 A C 2.337 179.946 177.584 0.041 0.000 1.193 161 A CA 1.987 54.086 52.037 0.102 0.000 0.629 161 A CB -1.403 17.636 19.000 0.064 0.000 0.826 161 A HN 0.499 nan 8.150 nan 0.000 0.447 162 G N -0.503 108.284 108.800 -0.022 0.000 2.422 162 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 162 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 162 G C 1.521 176.353 174.900 -0.114 0.000 1.140 162 G CA 1.000 46.073 45.100 -0.046 0.000 0.775 162 G HN 0.493 nan 8.290 nan 0.000 0.545 163 I N -0.737 119.678 120.570 -0.259 0.000 2.179 163 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 163 I C 2.590 178.465 176.117 -0.404 0.000 1.088 163 I CA 1.267 62.294 61.300 -0.455 0.000 1.357 163 I CB -0.269 37.258 38.000 -0.787 0.000 1.051 163 I HN 0.329 nan 8.210 nan 0.000 0.409 164 W N 0.820 122.123 121.300 0.004 0.000 2.443 164 W HA -0.048 4.612 4.660 -0.000 0.000 0.296 164 W C 2.067 178.588 176.519 0.003 0.000 1.202 164 W CA 0.412 57.758 57.345 0.003 0.000 1.312 164 W CB -0.523 28.939 29.460 0.003 0.000 1.120 164 W HN 0.062 nan 8.180 nan 0.000 0.536 165 N N -0.504 118.320 118.700 0.207 0.000 2.336 165 N HA -0.028 4.712 4.740 -0.000 0.000 0.189 165 N C -0.605 174.943 175.510 0.063 0.000 1.113 165 N CA 0.125 53.249 53.050 0.123 0.000 0.858 165 N CB 0.158 38.707 38.487 0.104 0.000 0.970 165 N HN -0.053 nan 8.380 nan 0.000 0.471 166 D N -0.013 120.407 120.400 0.034 0.000 2.629 166 D HA 0.200 4.840 4.640 -0.000 0.000 0.250 166 D C 0.660 176.961 176.300 0.001 0.000 1.126 166 D CA -0.544 53.462 54.000 0.010 0.000 0.852 166 D CB 1.412 42.206 40.800 -0.009 0.000 1.335 166 D HN -0.145 nan 8.370 nan 0.000 0.518 167 L N 2.807 124.034 121.223 0.007 0.000 2.201 167 L HA 0.086 4.426 4.340 -0.000 0.000 0.212 167 L C 2.219 179.084 176.870 -0.008 0.000 1.105 167 L CA 1.180 56.023 54.840 0.005 0.000 0.775 167 L CB -0.127 41.938 42.059 0.010 0.000 0.913 167 L HN 0.613 nan 8.230 nan 0.000 0.440 168 G N -1.183 107.609 108.800 -0.014 0.000 2.776 168 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.209 168 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.209 168 G C 0.466 175.348 174.900 -0.030 0.000 1.145 168 G CA 0.160 45.248 45.100 -0.020 0.000 0.791 168 G HN 0.313 nan 8.290 nan 0.000 0.530 169 S N -1.883 113.791 115.700 -0.044 0.000 2.667 169 S HA 0.902 5.372 4.470 -0.000 0.000 0.292 169 S C 0.104 174.643 174.600 -0.101 0.000 1.126 169 S CA -0.087 58.072 58.200 -0.069 0.000 0.881 169 S CB 2.362 65.514 63.200 -0.081 0.000 1.132 169 S HN 0.879 nan 8.310 nan 0.000 0.492 170 G N -0.379 108.340 108.800 -0.135 0.000 2.345 170 G HA2 0.469 4.429 3.960 -0.000 0.000 0.285 170 G HA3 0.469 4.429 3.960 -0.000 0.000 0.285 170 G C -0.235 174.568 174.900 -0.162 0.000 1.297 170 G CA 0.302 45.292 45.100 -0.182 0.000 0.875 170 G HN 1.252 nan 8.290 nan 0.000 0.506 171 S N -0.924 114.685 115.700 -0.152 0.000 4.155 171 S HA -0.262 4.208 4.470 -0.000 0.000 0.604 171 S C 0.651 175.175 174.600 -0.126 0.000 1.871 171 S CA 1.971 60.109 58.200 -0.104 0.000 4.248 171 S CB -1.487 61.677 63.200 -0.059 0.000 0.206 171 S HN 1.410 nan 8.310 nan 0.000 0.460 172 N N 0.142 118.786 118.700 -0.094 0.000 2.890 172 N HA 0.701 5.440 4.740 -0.000 0.000 0.317 172 N C -1.480 173.983 175.510 -0.079 0.000 1.355 172 N CA -0.723 52.276 53.050 -0.085 0.000 0.803 172 N CB 0.979 39.436 38.487 -0.049 0.000 1.465 172 N HN 0.385 nan 8.380 nan 0.000 0.591 173 V N 0.428 120.310 119.914 -0.053 0.000 2.448 173 V HA 0.425 4.545 4.120 -0.000 0.000 0.295 173 V C -1.073 175.023 176.094 0.003 0.000 1.025 173 V CA -0.660 61.627 62.300 -0.021 0.000 0.859 173 V CB 1.419 33.246 31.823 0.007 0.000 0.988 173 V HN 0.557 nan 8.190 nan 0.000 0.431 174 D N 2.700 123.091 120.400 -0.014 0.000 2.248 174 D HA 0.732 5.372 4.640 -0.000 0.000 0.246 174 D C -0.680 175.586 176.300 -0.057 0.000 1.027 174 D CA -0.068 53.892 54.000 -0.066 0.000 0.853 174 D CB 2.346 43.115 40.800 -0.052 0.000 1.243 174 D HN 0.313 nan 8.370 nan 0.000 0.462 175 V N 0.919 120.746 119.914 -0.145 0.000 2.876 175 V HA 0.546 4.666 4.120 -0.000 0.000 0.312 175 V C -0.718 175.246 176.094 -0.218 0.000 1.085 175 V CA -0.806 61.398 62.300 -0.160 0.000 0.945 175 V CB 2.396 34.059 31.823 -0.266 0.000 1.017 175 V HN 0.734 nan 8.190 nan 0.000 0.428 176 C N 4.166 123.364 119.300 -0.170 0.000 2.505 176 C HA 0.729 5.189 4.460 -0.000 0.000 0.342 176 C C -0.720 174.156 174.990 -0.191 0.000 1.121 176 C CA -0.239 58.627 59.018 -0.253 0.000 1.306 176 C CB 0.422 27.924 27.740 -0.398 0.000 1.897 176 C HN 0.726 nan 8.230 nan 0.000 0.446 177 V N 7.537 127.343 119.914 -0.180 0.000 2.394 177 V HA 0.514 4.634 4.120 -0.000 0.000 0.282 177 V C 0.068 176.158 176.094 -0.007 0.000 1.031 177 V CA -0.208 62.064 62.300 -0.048 0.000 0.881 177 V CB 1.426 33.205 31.823 -0.072 0.000 0.982 177 V HN 0.897 nan 8.190 nan 0.000 0.451 178 M N 4.226 123.881 119.600 0.092 0.000 2.027 178 M HA 0.403 4.883 4.480 -0.000 0.000 0.329 178 M C -0.208 176.155 176.300 0.105 0.000 0.971 178 M CA 0.029 55.378 55.300 0.082 0.000 0.933 178 M CB 1.185 33.839 32.600 0.090 0.000 1.392 178 M HN 0.719 nan 8.290 nan 0.000 0.394 179 E N 1.945 122.222 120.200 0.128 0.000 2.277 179 E HA 0.323 4.673 4.350 -0.000 0.000 0.274 179 E C 0.535 177.160 176.600 0.040 0.000 1.022 179 E CA -0.314 56.159 56.400 0.121 0.000 0.853 179 E CB 1.219 31.033 29.700 0.191 0.000 1.086 179 E HN 0.652 nan 8.360 nan 0.000 0.397 180 I N 2.712 123.275 120.570 -0.011 0.000 2.076 180 I HA -0.225 3.945 4.170 -0.000 0.000 0.237 180 I C 2.002 178.134 176.117 0.024 0.000 1.059 180 I CA 1.696 62.993 61.300 -0.005 0.000 1.317 180 I CB -0.493 37.486 38.000 -0.034 0.000 1.037 180 I HN 0.779 nan 8.210 nan 0.000 0.398 181 G N 1.210 110.026 108.800 0.028 0.000 2.448 181 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.218 181 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.218 181 G C 0.960 175.884 174.900 0.040 0.000 1.135 181 G CA 0.246 45.365 45.100 0.033 0.000 0.784 181 G HN 0.311 nan 8.290 nan 0.000 0.543 182 K N 0.273 120.701 120.400 0.048 0.000 2.416 182 K HA 0.363 4.683 4.320 -0.000 0.000 0.244 182 K C -1.041 175.594 176.600 0.058 0.000 1.044 182 K CA -0.928 55.389 56.287 0.050 0.000 0.972 182 K CB 0.641 33.171 32.500 0.049 0.000 1.286 182 K HN -0.145 nan 8.250 nan 0.000 0.500 183 D N 0.384 120.819 120.400 0.057 0.000 2.313 183 D HA 0.219 4.859 4.640 -0.000 0.000 0.247 183 D C -0.441 175.900 176.300 0.068 0.000 1.094 183 D CA -0.096 53.946 54.000 0.070 0.000 0.925 183 D CB 1.000 41.841 40.800 0.067 0.000 1.188 183 D HN 0.543 nan 8.370 nan 0.000 0.430 184 A N 1.473 124.348 122.820 0.092 0.000 2.440 184 A HA 0.333 4.653 4.320 -0.000 0.000 0.251 184 A C 0.137 177.716 177.584 -0.008 0.000 1.089 184 A CA -0.339 51.725 52.037 0.045 0.000 0.779 184 A CB -0.023 19.041 19.000 0.107 0.000 1.022 184 A HN 0.567 nan 8.150 nan 0.000 0.492 185 E N 2.060 122.214 120.200 -0.076 0.000 2.155 185 E HA 0.400 4.750 4.350 -0.000 0.000 0.264 185 E C -1.542 174.964 176.600 -0.157 0.000 0.886 185 E CA -0.625 55.728 56.400 -0.078 0.000 0.752 185 E CB 1.109 30.774 29.700 -0.057 0.000 1.133 185 E HN 0.550 nan 8.360 nan 0.000 0.414 186 Y N 5.412 125.528 120.300 -0.306 0.000 2.477 186 Y HA 0.321 4.870 4.550 -0.000 0.000 0.349 186 Y C -1.091 174.692 175.900 -0.196 0.000 0.977 186 Y CA -0.720 57.151 58.100 -0.382 0.000 1.214 186 Y CB 0.344 38.565 38.460 -0.398 0.000 1.124 186 Y HN 0.601 nan 8.280 nan 0.000 0.521 190 N N 3.116 121.751 118.700 -0.109 0.000 2.714 190 N HA -0.271 4.469 4.740 -0.000 0.000 0.253 190 N C 0.056 175.574 175.510 0.014 0.000 1.024 190 N CA 1.304 54.332 53.050 -0.036 0.000 0.726 190 N CB -1.532 36.938 38.487 -0.029 0.000 0.908 190 N HN 0.740 nan 8.380 nan 0.000 0.542 191 Y N -0.193 120.035 120.300 -0.119 0.000 2.224 191 Y HA 0.013 4.563 4.550 -0.000 0.000 0.289 191 Y C 0.647 176.511 175.900 -0.060 0.000 1.146 191 Y CA 0.959 59.002 58.100 -0.095 0.000 1.182 191 Y CB 0.336 38.736 38.460 -0.101 0.000 0.983 191 Y HN 0.314 nan 8.280 nan 0.000 0.524 192 L N 0.841 122.012 121.223 -0.086 0.000 2.386 192 L HA 0.335 4.675 4.340 -0.000 0.000 0.271 192 L C -0.820 176.005 176.870 -0.074 0.000 0.993 192 L CA -0.691 54.057 54.840 -0.153 0.000 0.819 192 L CB 2.217 44.182 42.059 -0.156 0.000 1.294 192 L HN -0.010 nan 8.230 nan 0.000 0.414 193 T N -1.341 113.177 114.554 -0.060 0.000 3.141 193 T HA 0.374 4.724 4.350 -0.000 0.000 0.377 193 T C -1.949 172.753 174.700 0.003 0.000 1.258 193 T CA -0.922 61.161 62.100 -0.028 0.000 1.263 193 T CB 1.023 69.878 68.868 -0.021 0.000 1.066 193 T HN 0.456 nan 8.240 nan 0.000 0.546 194 P HA 0.214 nan 4.420 nan 0.000 0.244 194 P C -0.070 177.316 177.300 0.144 0.000 1.191 194 P CA -0.031 63.139 63.100 0.117 0.000 0.829 194 P CB 0.487 32.333 31.700 0.244 0.000 1.008 195 N N 1.204 119.953 118.700 0.082 0.000 3.188 195 N HA 0.179 4.919 4.740 -0.000 0.000 0.279 195 N C -0.536 175.005 175.510 0.052 0.000 1.213 195 N CA 0.031 53.132 53.050 0.085 0.000 1.138 195 N CB 0.978 39.483 38.487 0.031 0.000 1.417 195 N HN -0.014 nan 8.380 nan 0.000 0.526 196 V N 1.170 121.116 119.914 0.054 0.000 2.407 196 V HA 0.268 4.388 4.120 -0.000 0.000 0.278 196 V C 1.062 177.180 176.094 0.038 0.000 1.037 196 V CA -0.951 61.371 62.300 0.037 0.000 0.900 196 V CB 1.800 33.640 31.823 0.028 0.000 0.983 196 V HN 0.347 nan 8.190 nan 0.000 0.459 197 R N 4.082 124.602 120.500 0.033 0.000 2.570 197 R HA 0.094 4.434 4.340 -0.000 0.000 0.277 197 R C 0.474 176.791 176.300 0.029 0.000 1.039 197 R CA -0.158 55.961 56.100 0.032 0.000 1.065 197 R CB 0.595 30.912 30.300 0.029 0.000 0.964 197 R HN 0.964 nan 8.270 nan 0.000 0.428 198 E N 3.056 123.274 120.200 0.029 0.000 2.374 198 E HA 0.019 4.369 4.350 -0.000 0.000 0.260 198 E C -0.650 175.965 176.600 0.025 0.000 1.101 198 E CA -0.610 55.805 56.400 0.024 0.000 0.907 198 E CB 0.698 30.411 29.700 0.022 0.000 1.014 198 E HN 0.533 nan 8.360 nan 0.000 0.427 199 E N 1.758 121.970 120.200 0.020 0.000 2.558 199 E HA -0.069 4.281 4.350 -0.000 0.000 0.255 199 E C -0.392 176.224 176.600 0.026 0.000 0.968 199 E CA 0.176 56.588 56.400 0.019 0.000 0.939 199 E CB 0.565 30.270 29.700 0.010 0.000 0.921 199 E HN 0.272 nan 8.360 nan 0.000 0.477 200 K N 3.190 123.614 120.400 0.039 0.000 2.397 200 K HA -0.134 4.186 4.320 -0.000 0.000 0.265 200 K C 0.830 177.451 176.600 0.035 0.000 0.982 200 K CA 0.139 56.464 56.287 0.062 0.000 0.931 200 K CB 0.380 32.950 32.500 0.116 0.000 0.943 200 K HN 0.476 nan 8.250 nan 0.000 0.501 201 Q N 1.231 121.058 119.800 0.045 0.000 2.472 201 Q HA -0.007 4.333 4.340 -0.000 0.000 0.208 201 Q C -0.247 175.726 176.000 -0.045 0.000 0.958 201 Q CA 1.293 57.102 55.803 0.009 0.000 0.932 201 Q CB 0.307 29.061 28.738 0.027 0.000 1.007 201 Q HN 0.374 nan 8.270 nan 0.000 0.508 202 K N -1.895 118.447 120.400 -0.097 0.000 2.507 202 K HA 0.441 4.761 4.320 -0.000 0.000 0.284 202 K C -1.628 174.726 176.600 -0.411 0.000 1.038 202 K CA -0.677 55.435 56.287 -0.291 0.000 0.903 202 K CB 1.755 33.996 32.500 -0.433 0.000 1.531 202 K HN -0.099 nan 8.250 nan 0.000 0.430 203 S N 0.780 116.171 115.700 -0.515 0.000 2.449 203 S HA 0.398 4.868 4.470 -0.000 0.000 0.310 203 S C -0.833 173.375 174.600 -0.653 0.000 1.096 203 S CA -0.462 57.493 58.200 -0.409 0.000 1.095 203 S CB 0.408 63.468 63.200 -0.232 0.000 1.007 203 S HN 0.550 nan 8.310 nan 0.000 0.474 204 Y N 2.732 122.915 120.300 -0.195 0.000 2.625 204 Y HA 0.369 4.919 4.550 -0.000 0.000 0.285 204 Y C 1.013 176.573 175.900 -0.568 0.000 1.168 204 Y CA -0.415 57.456 58.100 -0.382 0.000 1.250 204 Y CB 0.097 38.375 38.460 -0.303 0.000 1.130 204 Y HN 0.547 nan 8.280 nan 0.000 0.526 205 K N 1.322 121.563 120.400 -0.264 0.000 2.402 205 K HA 0.109 4.429 4.320 -0.000 0.000 0.285 205 K C -0.819 175.644 176.600 -0.228 0.000 1.054 205 K CA -0.079 56.116 56.287 -0.153 0.000 1.001 205 K CB 0.064 32.520 32.500 -0.073 0.000 0.946 205 K HN 0.029 nan 8.250 nan 0.000 0.473 206 F N 5.588 125.566 119.950 0.046 0.000 2.418 206 F HA 0.217 4.744 4.527 -0.000 0.000 0.341 206 F C -1.216 174.597 175.800 0.022 0.000 1.120 206 F CA -1.749 56.273 58.000 0.038 0.000 1.232 206 F CB 0.185 39.209 39.000 0.041 0.000 1.175 206 F HN 0.493 nan 8.300 nan 0.000 0.569 207 P HA 0.201 nan 4.420 nan 0.000 0.280 207 P C -0.804 176.568 177.300 0.119 0.000 1.244 207 P CA -0.531 62.636 63.100 0.112 0.000 0.784 207 P CB 0.720 32.469 31.700 0.081 0.000 0.913 208 R N 1.283 121.833 120.500 0.082 0.000 2.638 208 R HA 0.257 4.597 4.340 -0.000 0.000 0.268 208 R C 1.395 177.722 176.300 0.046 0.000 1.006 208 R CA 1.058 57.195 56.100 0.062 0.000 1.088 208 R CB -0.534 29.793 30.300 0.044 0.000 0.950 208 R HN 0.892 nan 8.270 nan 0.000 0.419 209 G N 1.407 110.225 108.800 0.031 0.000 2.195 209 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.246 209 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.246 209 G C 0.977 175.885 174.900 0.013 0.000 0.984 209 G CA 0.471 45.581 45.100 0.017 0.000 0.633 209 G HN 0.611 nan 8.290 nan 0.000 0.525 210 T N 1.360 115.929 114.554 0.024 0.000 2.759 210 T HA 0.027 4.377 4.350 -0.000 0.000 0.269 210 T C 1.537 176.216 174.700 -0.035 0.000 1.042 210 T CA 1.830 63.940 62.100 0.016 0.000 1.140 210 T CB -0.187 68.712 68.868 0.052 0.000 0.864 210 T HN 0.576 nan 8.240 nan 0.000 0.455 211 T N 2.103 116.620 114.554 -0.062 0.000 2.910 211 T HA 0.560 4.910 4.350 -0.000 0.000 0.293 211 T C -0.015 174.659 174.700 -0.043 0.000 1.015 211 T CA -0.681 61.373 62.100 -0.077 0.000 1.094 211 T CB 1.178 69.988 68.868 -0.097 0.000 0.968 211 T HN 0.222 nan 8.240 nan 0.000 0.521 212 A N 2.797 125.593 122.820 -0.041 0.000 2.269 212 A HA 0.594 4.914 4.320 -0.000 0.000 0.302 212 A C -0.144 177.426 177.584 -0.025 0.000 1.266 212 A CA -0.582 51.440 52.037 -0.026 0.000 0.894 212 A CB 0.079 19.066 19.000 -0.022 0.000 1.147 212 A HN 0.671 nan 8.150 nan 0.000 0.537 213 V N 4.230 124.133 119.914 -0.018 0.000 2.547 213 V HA 0.300 4.420 4.120 -0.000 0.000 0.299 213 V C 0.917 177.004 176.094 -0.011 0.000 1.040 213 V CA -0.297 61.994 62.300 -0.016 0.000 0.913 213 V CB 1.524 33.340 31.823 -0.013 0.000 0.992 213 V HN 0.951 nan 8.190 nan 0.000 0.449 214 L N 2.150 123.366 121.223 -0.011 0.000 2.388 214 L HA 0.389 4.729 4.340 -0.000 0.000 0.209 214 L C 0.783 177.649 176.870 -0.006 0.000 1.061 214 L CA 0.548 55.383 54.840 -0.008 0.000 0.834 214 L CB 0.392 42.446 42.059 -0.009 0.000 1.029 214 L HN 0.604 nan 8.230 nan 0.000 0.473 215 K N 0.258 120.654 120.400 -0.007 0.000 2.542 215 K HA 0.333 4.652 4.320 -0.000 0.000 0.259 215 K C -1.375 175.222 176.600 -0.005 0.000 0.932 215 K CA -0.501 55.782 56.287 -0.005 0.000 0.820 215 K CB 2.561 35.058 32.500 -0.005 0.000 1.345 215 K HN -0.151 nan 8.250 nan 0.000 0.432 216 E N 1.501 121.699 120.200 -0.004 0.000 2.312 216 E HA 0.623 4.973 4.350 -0.000 0.000 0.267 216 E C -1.782 174.816 176.600 -0.002 0.000 0.894 216 E CA -0.691 55.707 56.400 -0.003 0.000 0.773 216 E CB 1.772 31.471 29.700 -0.002 0.000 1.241 216 E HN 0.674 nan 8.360 nan 0.000 0.432 217 S N 2.382 118.081 115.700 -0.002 0.000 2.586 217 S HA 0.406 4.876 4.470 -0.000 0.000 0.277 217 S C -0.975 173.625 174.600 -0.000 0.000 1.131 217 S CA -0.905 57.295 58.200 -0.001 0.000 0.848 217 S CB 0.314 63.513 63.200 -0.001 0.000 1.091 217 S HN 0.464 nan 8.310 nan 0.000 0.453 218 I N 2.095 122.665 120.570 0.000 0.000 2.365 218 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 218 I C -0.400 175.717 176.117 0.001 0.000 1.004 218 I CA -0.990 60.311 61.300 0.001 0.000 1.311 218 I CB 1.594 39.595 38.000 0.001 0.000 1.401 218 I HN 0.528 nan 8.210 nan 0.000 0.491 219 V N 4.981 124.896 119.914 0.001 0.000 2.509 219 V HA 0.239 4.359 4.120 -0.000 0.000 0.284 219 V C 0.042 176.136 176.094 0.001 0.000 1.047 219 V CA -0.759 61.541 62.300 0.001 0.000 0.952 219 V CB 1.401 33.225 31.823 0.001 0.000 0.988 219 V HN 0.654 nan 8.190 nan 0.000 0.469 220 N N 2.453 121.153 118.700 0.001 0.000 2.426 220 N HA 0.399 5.139 4.740 -0.000 0.000 0.257 220 N C 0.278 175.789 175.510 0.001 0.000 1.002 220 N CA -0.351 52.700 53.050 0.001 0.000 0.942 220 N CB 1.260 39.747 38.487 0.001 0.000 1.112 220 N HN 0.568 nan 8.380 nan 0.000 0.499 221 I N 1.722 122.293 120.570 0.002 0.000 2.628 221 I HA 0.125 4.294 4.170 -0.000 0.000 0.255 221 I C 0.535 176.653 176.117 0.002 0.000 1.119 221 I CA 0.398 61.699 61.300 0.002 0.000 1.448 221 I CB -0.136 37.866 38.000 0.002 0.000 1.133 221 I HN 0.502 nan 8.210 nan 0.000 0.438 222 C N 2.145 121.446 119.300 0.002 0.000 2.639 222 C HA 0.229 4.689 4.460 -0.000 0.000 0.360 222 C C 0.589 175.580 174.990 0.001 0.000 1.351 222 C CA -0.790 58.228 59.018 0.002 0.000 2.408 222 C CB -0.131 27.611 27.740 0.002 0.000 2.517 222 C HN 0.526 nan 8.230 nan 0.000 0.696 223 D N 0.000 120.401 120.400 0.001 0.000 6.856 223 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 223 D CA 0.000 54.000 54.000 0.001 0.000 0.868 223 D CB 0.000 40.800 40.800 0.001 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683