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 3gpw_1_V DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL 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 0.000 174.688 174.700 -0.020 0.000 1.109 1 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 2 T N 3.239 117.785 114.554 -0.014 0.000 2.881 2 T HA 0.738 5.088 4.350 0.000 0.000 0.291 2 T C -0.507 174.197 174.700 0.008 0.000 0.990 2 T CA -0.687 61.409 62.100 -0.007 0.000 0.976 2 T CB 0.388 69.246 68.868 -0.016 0.000 0.970 2 T HN 0.694 nan 8.240 nan 0.000 0.438 3 I N 0.892 121.475 120.570 0.023 0.000 2.686 3 I HA 0.942 5.112 4.170 0.000 0.000 0.295 3 I C -0.683 175.467 176.117 0.054 0.000 1.114 3 I CA -1.446 59.878 61.300 0.039 0.000 1.038 3 I CB 2.107 40.136 38.000 0.048 0.000 1.238 3 I HN 0.463 nan 8.210 nan 0.000 0.420 4 V N 1.269 121.222 119.914 0.064 0.000 3.130 4 V HA 1.057 5.177 4.120 0.000 0.000 0.310 4 V C -0.302 175.846 176.094 0.090 0.000 1.158 4 V CA -0.347 62.002 62.300 0.083 0.000 1.029 4 V CB 1.531 33.410 31.823 0.095 0.000 1.057 4 V HN 1.149 nan 8.190 nan 0.000 0.436 5 G N 0.232 109.095 108.800 0.106 0.000 2.638 5 G HA2 0.691 4.651 3.960 0.000 0.000 0.302 5 G HA3 0.691 4.651 3.960 0.000 0.000 0.302 5 G C -1.690 173.302 174.900 0.153 0.000 1.365 5 G CA -0.758 44.406 45.100 0.108 0.000 0.987 5 G HN 1.249 nan 8.290 nan 0.000 0.495 6 V N 2.501 122.525 119.914 0.183 0.000 2.612 6 V HA 0.391 4.511 4.120 0.000 0.000 0.301 6 V C -0.394 175.879 176.094 0.299 0.000 1.059 6 V CA -1.182 61.286 62.300 0.280 0.000 0.886 6 V CB 1.931 33.931 31.823 0.296 0.000 1.007 6 V HN 0.694 nan 8.190 nan 0.000 0.426 7 K N 4.116 124.716 120.400 0.333 0.000 2.185 7 K HA 0.636 4.956 4.320 0.000 0.000 0.271 7 K C -0.725 176.080 176.600 0.342 0.000 1.013 7 K CA -0.087 56.351 56.287 0.252 0.000 0.943 7 K CB 1.530 34.195 32.500 0.275 0.000 0.998 7 K HN 0.632 nan 8.250 nan 0.000 0.468 8 F N -1.116 118.908 119.950 0.124 0.000 2.629 8 F HA 0.257 4.784 4.527 0.000 0.000 0.316 8 F C 0.139 175.965 175.800 0.043 0.000 1.081 8 F CA -1.706 56.334 58.000 0.066 0.000 0.954 8 F CB 0.150 39.165 39.000 0.025 0.000 1.337 8 F HN 0.489 nan 8.300 nan 0.000 0.474 9 N N -0.046 118.754 118.700 0.166 0.000 2.699 9 N HA -0.071 4.669 4.740 0.000 0.000 0.305 9 N C -2.478 172.985 175.510 -0.078 0.000 1.207 9 N CA -0.496 52.582 53.050 0.047 0.000 1.140 9 N CB -1.357 37.188 38.487 0.096 0.000 1.380 9 N HN 0.454 nan 8.380 nan 0.000 0.549 10 P HA 0.035 nan 4.420 nan 0.000 0.218 10 P C 0.527 177.878 177.300 0.085 0.000 1.473 10 P CA 0.400 63.546 63.100 0.075 0.000 0.957 10 P CB -0.262 31.477 31.700 0.065 0.000 1.772 11 G N -1.076 106.970 108.800 -1.256 0.000 3.262 11 G HA2 0.628 4.588 3.960 0.000 0.000 0.229 11 G HA3 0.628 4.588 3.960 0.000 0.000 0.229 11 G C -1.368 172.919 174.900 -1.022 0.000 1.280 11 G CA -0.445 44.018 45.100 -1.063 0.000 0.951 11 G HN 0.169 nan 8.290 nan 0.000 0.589 12 V N -1.325 118.389 119.914 -0.333 0.000 3.049 12 V HA 0.761 4.881 4.120 0.000 0.000 0.309 12 V C -1.352 174.892 176.094 0.250 0.000 1.148 12 V CA -0.730 61.574 62.300 0.007 0.000 0.990 12 V CB 2.021 33.822 31.823 -0.037 0.000 1.039 12 V HN 1.093 nan 8.190 nan 0.000 0.430 13 V N 7.216 127.277 119.914 0.246 0.000 2.709 13 V HA 0.760 4.880 4.120 0.000 0.000 0.308 13 V C -0.819 175.330 176.094 0.091 0.000 1.062 13 V CA -0.356 62.030 62.300 0.143 0.000 0.901 13 V CB 1.781 33.662 31.823 0.097 0.000 1.003 13 V HN 0.994 nan 8.190 nan 0.000 0.425 14 I N 4.286 124.885 120.570 0.049 0.000 2.689 14 I HA 1.058 5.228 4.170 0.000 0.000 0.299 14 I C -0.438 175.695 176.117 0.027 0.000 1.059 14 I CA -0.652 60.684 61.300 0.060 0.000 1.055 14 I CB 2.051 40.106 38.000 0.093 0.000 1.243 14 I HN 0.876 nan 8.210 nan 0.000 0.425 15 A N 3.537 126.378 122.820 0.035 0.000 2.593 15 A HA 1.034 5.354 4.320 0.000 0.000 0.290 15 A C -1.177 176.426 177.584 0.031 0.000 1.126 15 A CA -0.258 51.789 52.037 0.017 0.000 0.695 15 A CB 1.734 20.729 19.000 -0.007 0.000 1.290 15 A HN 1.678 nan 8.150 nan 0.000 0.414 16 A N 0.391 123.225 122.820 0.023 0.000 2.608 16 A HA 0.671 4.991 4.320 0.000 0.000 0.292 16 A C -1.101 176.484 177.584 0.000 0.000 1.066 16 A CA -0.058 51.989 52.037 0.016 0.000 0.676 16 A CB 0.801 19.814 19.000 0.021 0.000 1.277 16 A HN 1.198 nan 8.150 nan 0.000 0.413 17 D N -0.405 119.985 120.400 -0.016 0.000 2.433 17 D HA 0.329 4.969 4.640 0.000 0.000 0.255 17 D C 0.612 176.900 176.300 -0.021 0.000 1.226 17 D CA 0.617 54.592 54.000 -0.041 0.000 1.015 17 D CB 0.934 41.692 40.800 -0.069 0.000 1.091 17 D HN 0.704 nan 8.370 nan 0.000 0.527 18 T N -3.351 111.185 114.554 -0.030 0.000 3.228 18 T HA 0.175 4.525 4.350 0.000 0.000 0.278 18 T C 0.649 175.346 174.700 -0.006 0.000 1.014 18 T CA -0.726 61.370 62.100 -0.006 0.000 0.904 18 T CB -0.011 68.856 68.868 -0.002 0.000 1.110 18 T HN 0.451 nan 8.240 nan 0.000 0.541 19 R N 0.933 121.424 120.500 -0.016 0.000 2.349 19 R HA 0.608 4.948 4.340 0.000 0.000 0.299 19 R C -0.961 175.342 176.300 0.004 0.000 1.027 19 R CA -0.290 55.804 56.100 -0.010 0.000 0.958 19 R CB 0.919 31.205 30.300 -0.023 0.000 1.047 19 R HN 0.155 nan 8.270 nan 0.000 0.468 20 S N 2.095 117.801 115.700 0.011 0.000 2.561 20 S HA 0.432 4.902 4.470 0.000 0.000 0.303 20 S C -1.100 173.508 174.600 0.013 0.000 1.110 20 S CA -0.541 57.670 58.200 0.018 0.000 1.034 20 S CB 1.332 64.547 63.200 0.026 0.000 1.010 20 S HN 0.731 nan 8.310 nan 0.000 0.482 21 T N 2.020 116.581 114.554 0.011 0.000 2.907 21 T HA 0.607 4.957 4.350 0.000 0.000 0.292 21 T C -1.326 173.380 174.700 0.010 0.000 1.043 21 T CA -0.905 61.201 62.100 0.009 0.000 1.003 21 T CB 1.564 70.435 68.868 0.005 0.000 1.084 21 T HN 0.547 nan 8.240 nan 0.000 0.483 22 Q N 1.784 121.590 119.800 0.009 0.000 2.401 22 Q HA 0.520 4.860 4.340 0.000 0.000 0.260 22 Q C 0.884 176.888 176.000 0.007 0.000 1.034 22 Q CA -0.681 55.126 55.803 0.008 0.000 0.737 22 Q CB 1.379 30.122 28.738 0.008 0.000 1.227 22 Q HN 1.317 nan 8.270 nan 0.000 0.488 23 G N 4.271 113.074 108.800 0.006 0.000 2.583 23 G HA2 -0.297 3.663 3.960 0.000 0.000 0.292 23 G HA3 -0.297 3.663 3.960 0.000 0.000 0.292 23 G C -1.612 173.291 174.900 0.005 0.000 1.203 23 G CA 0.111 45.214 45.100 0.005 0.000 0.987 23 G HN 0.587 nan 8.290 nan 0.000 0.554 24 P HA 0.354 nan 4.420 nan 0.000 0.261 24 P C 0.099 177.403 177.300 0.007 0.000 1.268 24 P CA 0.132 63.236 63.100 0.006 0.000 0.833 24 P CB 0.240 31.944 31.700 0.007 0.000 1.231 25 I N 0.615 121.189 120.570 0.007 0.000 2.353 25 I HA 0.077 4.247 4.170 0.000 0.000 0.293 25 I C 0.390 176.511 176.117 0.008 0.000 0.992 25 I CA -1.258 60.046 61.300 0.007 0.000 1.268 25 I CB 1.566 39.570 38.000 0.006 0.000 1.387 25 I HN -0.314 nan 8.210 nan 0.000 0.478 26 V N 7.174 127.093 119.914 0.008 0.000 2.387 26 V HA 0.264 4.384 4.120 0.000 0.000 0.260 26 V C 1.157 177.257 176.094 0.010 0.000 1.054 26 V CA 0.114 62.419 62.300 0.009 0.000 0.967 26 V CB 0.315 32.143 31.823 0.008 0.000 1.036 26 V HN 0.990 nan 8.190 nan 0.000 0.481 27 A N 3.932 126.759 122.820 0.011 0.000 1.874 27 A HA 0.040 4.360 4.320 0.000 0.000 0.214 27 A C 0.994 178.588 177.584 0.016 0.000 1.189 27 A CA 0.861 52.906 52.037 0.013 0.000 0.615 27 A CB 0.017 19.025 19.000 0.014 0.000 0.830 27 A HN 0.689 nan 8.150 nan 0.000 0.443 28 D N -1.229 119.181 120.400 0.018 0.000 2.492 28 D HA 0.401 5.041 4.640 0.000 0.000 0.248 28 D C 0.130 176.441 176.300 0.017 0.000 1.101 28 D CA -0.371 53.641 54.000 0.021 0.000 0.840 28 D CB 1.363 42.180 40.800 0.028 0.000 1.209 28 D HN 0.105 nan 8.370 nan 0.000 0.524 29 K N 1.907 122.317 120.400 0.016 0.000 2.426 29 K HA 0.115 4.435 4.320 0.000 0.000 0.193 29 K C 0.542 177.148 176.600 0.009 0.000 1.028 29 K CA 0.182 56.475 56.287 0.010 0.000 1.047 29 K CB 0.306 32.812 32.500 0.011 0.000 0.821 29 K HN 0.303 nan 8.250 nan 0.000 0.513 30 N N 1.015 119.726 118.700 0.018 0.000 2.636 30 N HA 0.050 4.790 4.740 0.000 0.000 0.287 30 N C -0.571 174.963 175.510 0.040 0.000 1.817 30 N CA -0.446 52.617 53.050 0.023 0.000 0.842 30 N CB 0.425 38.926 38.487 0.023 0.000 1.353 30 N HN 0.153 nan 8.380 nan 0.000 0.500 31 C N -0.051 119.274 119.300 0.042 0.000 2.553 31 C HA 0.847 5.307 4.460 0.000 0.000 0.345 31 C C 0.915 175.951 174.990 0.076 0.000 1.369 31 C CA -0.491 58.563 59.018 0.061 0.000 2.447 31 C CB 0.254 28.029 27.740 0.059 0.000 2.358 31 C HN 0.439 nan 8.230 nan 0.000 0.676 32 A N 1.155 124.038 122.820 0.105 0.000 2.291 32 A HA 0.572 4.892 4.320 0.000 0.000 0.311 32 A C 0.499 178.123 177.584 0.067 0.000 1.224 32 A CA -0.651 51.458 52.037 0.121 0.000 0.821 32 A CB 0.391 19.503 19.000 0.187 0.000 1.172 32 A HN 0.945 nan 8.150 nan 0.000 0.494 33 K N 1.466 121.860 120.400 -0.010 0.000 2.374 33 K HA 0.161 4.481 4.320 0.000 0.000 0.196 33 K C -0.529 175.807 176.600 -0.441 0.000 1.023 33 K CA 0.057 56.254 56.287 -0.150 0.000 1.103 33 K CB 0.122 32.605 32.500 -0.029 0.000 0.848 33 K HN 0.438 nan 8.250 nan 0.000 0.528 34 L N 2.641 123.720 121.223 -0.240 0.000 2.255 34 L HA 0.186 4.526 4.340 0.000 0.000 0.289 34 L C -0.197 176.564 176.870 -0.181 0.000 1.046 34 L CA -0.125 54.657 54.840 -0.095 0.000 0.816 34 L CB 0.184 42.409 42.059 0.277 0.000 1.197 34 L HN 0.116 nan 8.230 nan 0.000 0.427 35 H N 2.759 121.884 119.070 0.092 0.000 2.710 35 H HA 0.521 5.077 4.556 0.000 0.000 0.361 35 H C -0.405 174.676 175.328 -0.412 0.000 1.175 35 H CA -0.870 55.093 56.048 -0.141 0.000 1.206 35 H CB 1.874 31.567 29.762 -0.116 0.000 1.750 35 H HN 0.408 nan 8.280 nan 0.000 0.553 36 R N 1.117 121.208 120.500 -0.681 0.000 2.407 36 R HA 0.346 4.686 4.340 0.000 0.000 0.303 36 R C 0.013 175.995 176.300 -0.531 0.000 0.981 36 R CA -0.368 55.032 56.100 -1.165 0.000 0.905 36 R CB 0.714 30.094 30.300 -1.533 0.000 1.099 36 R HN 0.608 nan 8.270 nan 0.000 0.459 37 I N 1.209 121.533 120.570 -0.409 0.000 3.172 37 I HA 0.038 4.208 4.170 0.000 0.000 0.278 37 I C 0.165 176.172 176.117 -0.184 0.000 1.174 37 I CA 0.434 61.608 61.300 -0.209 0.000 1.445 37 I CB 0.635 38.571 38.000 -0.107 0.000 1.175 37 I HN 0.739 nan 8.210 nan 0.000 0.447 38 S N -1.642 113.938 115.700 -0.199 0.000 2.625 38 S HA 0.422 4.892 4.470 0.000 0.000 0.271 38 S C -2.356 172.181 174.600 -0.104 0.000 1.161 38 S CA -1.115 57.019 58.200 -0.110 0.000 0.820 38 S CB 1.266 64.449 63.200 -0.028 0.000 1.137 38 S HN -0.292 nan 8.310 nan 0.000 0.470 39 P HA -0.117 nan 4.420 nan 0.000 0.218 39 P C 0.358 177.825 177.300 0.278 0.000 1.154 39 P CA 1.665 64.831 63.100 0.110 0.000 0.872 39 P CB -0.000 31.762 31.700 0.104 0.000 0.790 40 K N -1.342 119.186 120.400 0.215 0.000 2.593 40 K HA 0.272 4.592 4.320 0.000 0.000 0.208 40 K C -0.122 176.656 176.600 0.297 0.000 1.051 40 K CA -0.051 56.409 56.287 0.288 0.000 1.111 40 K CB 0.578 33.188 32.500 0.183 0.000 0.849 40 K HN 0.157 nan 8.250 nan 0.000 0.479 41 I N 1.000 121.722 120.570 0.254 0.000 2.476 41 I HA 0.279 4.449 4.170 0.000 0.000 0.281 41 I C -1.187 175.013 176.117 0.138 0.000 1.040 41 I CA -0.641 60.778 61.300 0.198 0.000 1.094 41 I CB 0.780 38.830 38.000 0.082 0.000 1.219 41 I HN -0.003 nan 8.210 nan 0.000 0.450 42 W N 5.090 126.416 121.300 0.044 0.000 2.639 42 W HA 0.579 5.239 4.660 0.000 0.000 0.347 42 W C -0.140 176.407 176.519 0.046 0.000 1.067 42 W CA -0.415 56.950 57.345 0.033 0.000 1.218 42 W CB 1.504 30.977 29.460 0.021 0.000 1.393 42 W HN 0.318 nan 8.180 nan 0.000 0.557 43 C N 1.942 121.379 119.300 0.227 0.000 2.561 43 C HA 0.913 5.373 4.460 0.000 0.000 0.319 43 C C -0.121 174.944 174.990 0.125 0.000 1.198 43 C CA -0.498 58.621 59.018 0.168 0.000 1.665 43 C CB 0.364 28.193 27.740 0.148 0.000 2.258 43 C HN 0.654 nan 8.230 nan 0.000 0.493 44 A N 2.312 125.196 122.820 0.107 0.000 2.318 44 A HA 0.817 5.137 4.320 0.000 0.000 0.317 44 A C -0.123 177.509 177.584 0.080 0.000 1.159 44 A CA -0.161 51.909 52.037 0.054 0.000 0.799 44 A CB 0.821 19.867 19.000 0.076 0.000 1.194 44 A HN 1.196 nan 8.150 nan 0.000 0.479 45 G N 0.363 109.200 108.800 0.062 0.000 2.420 45 G HA2 0.781 4.741 3.960 0.000 0.000 0.331 45 G HA3 0.781 4.741 3.960 0.000 0.000 0.331 45 G C -0.470 174.501 174.900 0.118 0.000 1.168 45 G CA 0.048 45.233 45.100 0.141 0.000 0.936 45 G HN 1.604 nan 8.290 nan 0.000 0.479 46 A N 0.063 122.967 122.820 0.140 0.000 2.539 46 A HA 1.041 5.361 4.320 0.000 0.000 0.296 46 A C 0.465 178.156 177.584 0.178 0.000 1.073 46 A CA 0.401 52.504 52.037 0.109 0.000 0.700 46 A CB 1.403 20.436 19.000 0.056 0.000 1.296 46 A HN 2.616 nan 8.150 nan 0.000 0.405 47 G N -0.298 108.569 108.800 0.112 0.000 2.501 47 G HA2 0.094 4.054 3.960 0.000 0.000 0.213 47 G HA3 0.094 4.054 3.960 0.000 0.000 0.213 47 G C -0.041 174.926 174.900 0.112 0.000 1.158 47 G CA -0.068 45.133 45.100 0.167 0.000 1.079 47 G HN 1.533 nan 8.290 nan 0.000 0.586 48 T N 2.261 116.882 114.554 0.113 0.000 2.738 48 T HA 0.525 4.875 4.350 0.000 0.000 0.294 48 T C 1.708 176.438 174.700 0.050 0.000 0.914 48 T CA 1.054 63.190 62.100 0.060 0.000 1.052 48 T CB 1.029 69.920 68.868 0.039 0.000 0.897 48 T HN 1.604 nan 8.240 nan 0.000 0.522 49 A N 4.139 126.988 122.820 0.048 0.000 1.903 49 A HA -0.140 4.180 4.320 0.000 0.000 0.219 49 A C 2.571 180.163 177.584 0.014 0.000 1.191 49 A CA 2.097 54.163 52.037 0.050 0.000 0.638 49 A CB -1.087 17.942 19.000 0.048 0.000 0.823 49 A HN 0.905 nan 8.150 nan 0.000 0.451 50 A N -0.621 122.197 122.820 -0.003 0.000 1.940 50 A HA -0.196 4.124 4.320 0.000 0.000 0.219 50 A C 1.790 179.346 177.584 -0.046 0.000 1.176 50 A CA 2.027 54.047 52.037 -0.029 0.000 0.631 50 A CB -0.533 18.451 19.000 -0.027 0.000 0.814 50 A HN 0.515 nan 8.150 nan 0.000 0.446 51 D N -0.624 119.757 120.400 -0.032 0.000 2.120 51 D HA -0.096 4.544 4.640 0.000 0.000 0.202 51 D C 2.448 178.725 176.300 -0.039 0.000 0.972 51 D CA 2.186 56.160 54.000 -0.044 0.000 0.837 51 D CB -0.780 39.996 40.800 -0.040 0.000 0.989 51 D HN 0.597 nan 8.370 nan 0.000 0.469 52 T N -0.587 113.965 114.554 -0.004 0.000 2.720 52 T HA -0.214 4.136 4.350 0.000 0.000 0.268 52 T C 1.891 176.540 174.700 -0.085 0.000 1.037 52 T CA 1.640 63.751 62.100 0.019 0.000 1.144 52 T CB -0.235 68.708 68.868 0.125 0.000 0.864 52 T HN -0.028 nan 8.240 nan 0.000 0.444 53 E N 2.213 122.314 120.200 -0.165 0.000 2.031 53 E HA 0.017 4.367 4.350 0.000 0.000 0.193 53 E C 2.400 178.856 176.600 -0.241 0.000 0.994 53 E CA 1.596 57.785 56.400 -0.351 0.000 0.800 53 E CB -0.991 28.560 29.700 -0.249 0.000 0.752 53 E HN 0.616 nan 8.360 nan 0.000 0.447 54 A N 0.082 122.812 122.820 -0.150 0.000 1.933 54 A HA -0.114 4.206 4.320 0.000 0.000 0.218 54 A C 2.530 180.038 177.584 -0.126 0.000 1.175 54 A CA 1.532 53.495 52.037 -0.124 0.000 0.628 54 A CB -0.784 18.159 19.000 -0.095 0.000 0.814 54 A HN 0.255 nan 8.150 nan 0.000 0.444 55 V N -0.599 119.252 119.914 -0.105 0.000 2.548 55 V HA -0.147 3.973 4.120 0.000 0.000 0.249 55 V C 2.622 178.647 176.094 -0.115 0.000 1.055 55 V CA 2.515 64.757 62.300 -0.097 0.000 1.065 55 V CB -0.555 31.257 31.823 -0.018 0.000 0.681 55 V HN 0.617 nan 8.190 nan 0.000 0.462 56 T N -0.632 113.851 114.554 -0.118 0.000 2.867 56 T HA -0.181 4.169 4.350 0.000 0.000 0.268 56 T C 1.779 176.395 174.700 -0.140 0.000 1.057 56 T CA 1.486 63.519 62.100 -0.112 0.000 1.136 56 T CB -0.096 68.701 68.868 -0.118 0.000 0.874 56 T HN 0.557 nan 8.240 nan 0.000 0.466 57 Q N -0.106 119.598 119.800 -0.160 0.000 2.187 57 Q HA 0.100 4.441 4.340 0.000 0.000 0.199 57 Q C 2.208 178.130 176.000 -0.130 0.000 0.957 57 Q CA 0.578 56.295 55.803 -0.144 0.000 0.857 57 Q CB -0.163 28.491 28.738 -0.141 0.000 0.929 57 Q HN 0.297 nan 8.270 nan 0.000 0.453 58 L N 0.561 121.696 121.223 -0.147 0.000 2.005 58 L HA -0.154 4.186 4.340 0.000 0.000 0.207 58 L C 1.830 178.606 176.870 -0.156 0.000 1.072 58 L CA 1.654 56.397 54.840 -0.162 0.000 0.744 58 L CB -0.353 41.566 42.059 -0.234 0.000 0.895 58 L HN 0.120 nan 8.230 nan 0.000 0.433 59 I N 0.176 120.646 120.570 -0.166 0.000 2.394 59 I HA -0.105 4.065 4.170 0.000 0.000 0.251 59 I C 2.477 178.531 176.117 -0.105 0.000 1.136 59 I CA 1.291 62.510 61.300 -0.136 0.000 1.425 59 I CB -1.454 36.474 38.000 -0.121 0.000 1.079 59 I HN 0.329 nan 8.210 nan 0.000 0.425 60 G N -1.036 107.699 108.800 -0.107 0.000 2.402 60 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 60 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 60 G C 1.822 176.674 174.900 -0.079 0.000 1.162 60 G CA 1.005 46.045 45.100 -0.099 0.000 0.777 60 G HN 0.423 nan 8.290 nan 0.000 0.539 61 S N 0.837 116.489 115.700 -0.081 0.000 2.356 61 S HA -0.157 4.313 4.470 0.000 0.000 0.223 61 S C 2.324 176.899 174.600 -0.041 0.000 1.032 61 S CA 1.697 59.861 58.200 -0.060 0.000 1.005 61 S CB -0.401 62.761 63.200 -0.064 0.000 0.867 61 S HN 0.378 nan 8.310 nan 0.000 0.449 62 N N 1.285 119.953 118.700 -0.053 0.000 2.244 62 N HA -0.001 4.739 4.740 0.000 0.000 0.183 62 N C 1.718 177.224 175.510 -0.007 0.000 1.016 62 N CA 0.958 53.987 53.050 -0.035 0.000 0.866 62 N CB -0.421 38.029 38.487 -0.062 0.000 0.980 62 N HN 0.379 nan 8.380 nan 0.000 0.430 63 I N 1.629 122.182 120.570 -0.029 0.000 2.315 63 I HA -0.183 3.987 4.170 0.000 0.000 0.248 63 I C 2.365 178.510 176.117 0.048 0.000 1.117 63 I CA 0.947 62.243 61.300 -0.006 0.000 1.404 63 I CB -0.770 37.207 38.000 -0.039 0.000 1.071 63 I HN 0.277 nan 8.210 nan 0.000 0.419 64 E N 1.106 121.316 120.200 0.018 0.000 2.028 64 E HA -0.200 4.150 4.350 0.000 0.000 0.191 64 E C 2.437 179.068 176.600 0.052 0.000 0.988 64 E CA 1.051 57.467 56.400 0.026 0.000 0.799 64 E CB -0.058 29.642 29.700 -0.001 0.000 0.755 64 E HN 0.397 nan 8.360 nan 0.000 0.447 65 L N 0.627 121.879 121.223 0.049 0.000 2.079 65 L HA -0.229 4.111 4.340 0.000 0.000 0.210 65 L C 2.912 179.843 176.870 0.101 0.000 1.081 65 L CA 1.493 56.371 54.840 0.064 0.000 0.752 65 L CB -0.816 41.268 42.059 0.042 0.000 0.896 65 L HN 0.411 nan 8.230 nan 0.000 0.433 66 H N -0.643 118.428 119.070 0.002 0.000 2.357 66 H HA -0.168 4.388 4.556 0.000 0.000 0.301 66 H C 2.476 177.839 175.328 0.059 0.000 1.082 66 H CA 1.783 57.830 56.048 -0.002 0.000 1.342 66 H CB 0.319 30.058 29.762 -0.039 0.000 1.389 66 H HN 0.251 nan 8.280 nan 0.000 0.511 67 S N -0.021 115.759 115.700 0.132 0.000 2.353 67 S HA -0.120 4.350 4.470 0.000 0.000 0.222 67 S C 2.259 176.882 174.600 0.039 0.000 1.035 67 S CA 1.102 59.351 58.200 0.081 0.000 1.025 67 S CB -0.282 62.968 63.200 0.083 0.000 0.902 67 S HN 0.264 nan 8.310 nan 0.000 0.440 68 L N 0.567 121.820 121.223 0.051 0.000 2.083 68 L HA 0.011 4.351 4.340 0.000 0.000 0.209 68 L C 2.186 179.082 176.870 0.043 0.000 1.083 68 L CA 1.784 56.648 54.840 0.039 0.000 0.752 68 L CB -1.532 40.553 42.059 0.043 0.000 0.899 68 L HN 0.532 nan 8.230 nan 0.000 0.433 69 Y N 0.417 120.666 120.300 -0.085 0.000 2.263 69 Y HA -0.195 4.355 4.550 0.000 0.000 0.292 69 Y C 2.528 178.345 175.900 -0.138 0.000 1.130 69 Y CA 1.839 59.875 58.100 -0.107 0.000 1.179 69 Y CB -0.245 38.143 38.460 -0.121 0.000 0.998 69 Y HN 0.342 nan 8.280 nan 0.000 0.532 70 T N -4.023 110.575 114.554 0.074 0.000 3.081 70 T HA 0.125 4.475 4.350 0.000 0.000 0.250 70 T C 0.921 175.608 174.700 -0.022 0.000 1.100 70 T CA 0.543 62.643 62.100 0.000 0.000 1.038 70 T CB -0.441 68.346 68.868 -0.134 0.000 0.962 70 T HN 0.216 nan 8.240 nan 0.000 0.516 71 S N 0.828 116.516 115.700 -0.020 0.000 3.587 71 S HA -0.154 4.316 4.470 0.000 0.000 0.337 71 S C 0.150 174.753 174.600 0.005 0.000 1.119 71 S CA 0.528 58.721 58.200 -0.013 0.000 0.976 71 S CB -1.277 61.907 63.200 -0.027 0.000 0.922 71 S HN 0.767 nan 8.310 nan 0.000 0.503 72 R N 0.247 120.757 120.500 0.017 0.000 2.867 72 R HA 0.453 4.793 4.340 0.000 0.000 0.268 72 R C -0.578 175.755 176.300 0.055 0.000 1.014 72 R CA -1.069 55.053 56.100 0.037 0.000 0.946 72 R CB 0.836 31.163 30.300 0.045 0.000 1.208 72 R HN 0.091 nan 8.270 nan 0.000 0.477 73 E N 2.064 122.300 120.200 0.060 0.000 2.373 73 E HA 0.164 4.514 4.350 0.000 0.000 0.267 73 E C -2.166 174.484 176.600 0.083 0.000 1.032 73 E CA -1.675 54.766 56.400 0.067 0.000 0.889 73 E CB 0.466 30.205 29.700 0.065 0.000 0.984 73 E HN 0.233 nan 8.360 nan 0.000 0.425 74 P HA 0.120 nan 4.420 nan 0.000 0.271 74 P C -0.432 176.906 177.300 0.062 0.000 1.218 74 P CA 0.155 63.304 63.100 0.081 0.000 0.780 74 P CB 0.623 32.357 31.700 0.056 0.000 0.901 75 R N 1.471 121.993 120.500 0.036 0.000 2.532 75 R HA 0.284 4.624 4.340 0.000 0.000 0.295 75 R C 1.097 177.389 176.300 -0.015 0.000 0.968 75 R CA -0.861 55.245 56.100 0.011 0.000 0.916 75 R CB 1.142 31.435 30.300 -0.012 0.000 1.124 75 R HN 0.161 nan 8.270 nan 0.000 0.463 76 V N 2.254 122.163 119.914 -0.008 0.000 2.282 76 V HA -0.259 3.861 4.120 0.000 0.000 0.249 76 V C 2.326 178.434 176.094 0.024 0.000 1.057 76 V CA 2.284 64.615 62.300 0.051 0.000 1.032 76 V CB -0.638 31.260 31.823 0.124 0.000 0.645 76 V HN 0.790 nan 8.190 nan 0.000 0.447 77 V N -2.148 117.722 119.914 -0.073 0.000 2.688 77 V HA -0.206 3.914 4.120 0.000 0.000 0.256 77 V C 2.190 178.193 176.094 -0.152 0.000 1.084 77 V CA 2.250 64.460 62.300 -0.150 0.000 1.103 77 V CB -1.003 30.720 31.823 -0.167 0.000 0.688 77 V HN 0.469 nan 8.190 nan 0.000 0.480 78 S N 0.895 116.521 115.700 -0.123 0.000 2.377 78 S HA 0.133 4.603 4.470 0.000 0.000 0.223 78 S C 2.271 176.785 174.600 -0.143 0.000 1.030 78 S CA 1.322 59.427 58.200 -0.159 0.000 0.970 78 S CB -0.424 62.654 63.200 -0.202 0.000 0.830 78 S HN 0.861 nan 8.310 nan 0.000 0.473 79 A N 1.096 123.860 122.820 -0.094 0.000 1.969 79 A HA -0.006 4.314 4.320 0.000 0.000 0.218 79 A C 2.067 179.613 177.584 -0.065 0.000 1.169 79 A CA 1.077 53.073 52.037 -0.068 0.000 0.635 79 A CB -0.562 18.424 19.000 -0.023 0.000 0.810 79 A HN 0.411 nan 8.150 nan 0.000 0.445 80 L N -0.762 120.410 121.223 -0.084 0.000 2.056 80 L HA -0.121 4.219 4.340 0.000 0.000 0.207 80 L C 2.476 179.261 176.870 -0.142 0.000 1.078 80 L CA 2.447 57.208 54.840 -0.132 0.000 0.749 80 L CB -0.519 41.357 42.059 -0.306 0.000 0.901 80 L HN 0.477 nan 8.230 nan 0.000 0.433 81 Q N -1.147 118.561 119.800 -0.153 0.000 2.123 81 Q HA -0.146 4.194 4.340 0.000 0.000 0.199 81 Q C 2.126 178.074 176.000 -0.087 0.000 0.966 81 Q CA 1.867 57.591 55.803 -0.133 0.000 0.845 81 Q CB -0.113 28.540 28.738 -0.142 0.000 0.907 81 Q HN 0.519 nan 8.270 nan 0.000 0.439 82 M N -0.751 118.796 119.600 -0.088 0.000 2.175 82 M HA -0.115 4.365 4.480 0.000 0.000 0.264 82 M C 1.869 178.163 176.300 -0.009 0.000 1.063 82 M CA 1.108 56.372 55.300 -0.061 0.000 1.119 82 M CB -0.140 32.401 32.600 -0.098 0.000 1.377 82 M HN 0.221 nan 8.290 nan 0.000 0.415 83 L N 0.533 121.747 121.223 -0.016 0.000 2.027 83 L HA -0.216 4.124 4.340 0.000 0.000 0.206 83 L C 2.608 179.522 176.870 0.074 0.000 1.074 83 L CA 1.533 56.391 54.840 0.030 0.000 0.745 83 L CB -0.662 41.403 42.059 0.010 0.000 0.898 83 L HN 0.324 nan 8.230 nan 0.000 0.433 84 K N -0.097 120.319 120.400 0.026 0.000 2.097 84 K HA -0.205 4.115 4.320 0.000 0.000 0.206 84 K C 1.883 178.539 176.600 0.094 0.000 1.049 84 K CA 1.436 57.748 56.287 0.042 0.000 0.933 84 K CB -0.322 32.164 32.500 -0.023 0.000 0.717 84 K HN 0.341 nan 8.250 nan 0.000 0.442 85 Q N -0.418 119.423 119.800 0.068 0.000 2.230 85 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 85 Q C 1.908 178.011 176.000 0.173 0.000 0.963 85 Q CA 1.464 57.322 55.803 0.092 0.000 0.866 85 Q CB -0.188 28.565 28.738 0.026 0.000 0.931 85 Q HN 0.584 nan 8.270 nan 0.000 0.452 86 H N 0.925 120.045 119.070 0.083 0.000 2.343 86 H HA 0.019 4.575 4.556 0.000 0.000 0.303 86 H C 1.840 177.287 175.328 0.197 0.000 1.068 86 H CA 1.205 57.332 56.048 0.133 0.000 1.359 86 H CB -0.057 29.757 29.762 0.087 0.000 1.402 86 H HN 0.067 nan 8.280 nan 0.000 0.515 87 L N -0.794 120.504 121.223 0.126 0.000 2.083 87 L HA -0.140 4.200 4.340 0.000 0.000 0.209 87 L C 2.198 179.078 176.870 0.016 0.000 1.083 87 L CA 1.234 56.091 54.840 0.028 0.000 0.752 87 L CB -0.518 41.553 42.059 0.020 0.000 0.899 87 L HN 0.277 nan 8.230 nan 0.000 0.433 88 F N 1.189 121.118 119.950 -0.035 0.000 2.102 88 F HA -0.262 4.265 4.527 0.000 0.000 0.298 88 F C 2.650 178.402 175.800 -0.079 0.000 1.105 88 F CA 1.823 59.798 58.000 -0.041 0.000 1.239 88 F CB -0.162 38.817 39.000 -0.034 0.000 0.991 88 F HN -0.115 nan 8.300 nan 0.000 0.474 89 K N -0.831 119.552 120.400 -0.028 0.000 2.113 89 K HA -0.247 4.073 4.320 0.000 0.000 0.208 89 K C 1.273 177.584 176.600 -0.481 0.000 1.047 89 K CA 1.753 57.900 56.287 -0.235 0.000 0.928 89 K CB -0.483 31.870 32.500 -0.245 0.000 0.716 89 K HN 0.385 nan 8.250 nan 0.000 0.446 90 Y N 2.046 122.205 120.300 -0.236 0.000 2.495 90 Y HA 0.083 4.633 4.550 0.000 0.000 0.293 90 Y C 0.204 175.990 175.900 -0.189 0.000 1.186 90 Y CA -0.326 57.662 58.100 -0.187 0.000 1.266 90 Y CB -0.088 38.238 38.460 -0.223 0.000 1.101 90 Y HN 0.090 nan 8.280 nan 0.000 0.517 94 H N 0.531 119.493 119.070 -0.180 0.000 2.524 94 H HA 0.188 4.744 4.556 0.000 0.000 0.282 94 H C 0.870 176.127 175.328 -0.119 0.000 1.016 94 H CA 0.544 56.532 56.048 -0.100 0.000 1.270 94 H CB 0.596 30.338 29.762 -0.032 0.000 1.394 94 H HN 0.224 nan 8.280 nan 0.000 0.568 95 I N 1.968 122.491 120.570 -0.077 0.000 2.282 95 I HA 0.072 4.242 4.170 0.000 0.000 0.290 95 I C 0.940 176.968 176.117 -0.149 0.000 1.090 95 I CA -0.136 61.085 61.300 -0.131 0.000 1.231 95 I CB 0.840 38.727 38.000 -0.188 0.000 1.434 95 I HN 0.030 nan 8.210 nan 0.000 0.487 96 G N 5.975 114.723 108.800 -0.087 0.000 2.991 96 G HA2 0.296 4.256 3.960 0.000 0.000 0.262 96 G HA3 0.296 4.256 3.960 0.000 0.000 0.262 96 G C 0.450 175.318 174.900 -0.054 0.000 0.765 96 G CA -0.199 44.871 45.100 -0.050 0.000 2.051 96 G HN 0.703 nan 8.290 nan 0.000 0.602 97 A N 1.303 123.983 122.820 -0.233 0.000 2.288 97 A HA 0.753 5.074 4.320 0.000 0.000 0.320 97 A C -1.287 176.070 177.584 -0.379 0.000 1.217 97 A CA -0.674 51.268 52.037 -0.159 0.000 0.840 97 A CB 0.930 19.877 19.000 -0.088 0.000 1.179 97 A HN 0.438 nan 8.150 nan 0.000 0.504 98 Y N 2.387 122.690 120.300 0.005 0.000 2.326 98 Y HA 0.581 5.131 4.550 0.000 0.000 0.329 98 Y C -0.266 175.655 175.900 0.035 0.000 0.973 98 Y CA -0.415 57.679 58.100 -0.010 0.000 1.162 98 Y CB 1.723 40.127 38.460 -0.094 0.000 1.147 98 Y HN 0.562 nan 8.280 nan 0.000 0.456 99 L N 4.322 125.646 121.223 0.167 0.000 2.354 99 L HA 0.667 5.008 4.340 0.000 0.000 0.264 99 L C -0.824 176.144 176.870 0.163 0.000 1.008 99 L CA -1.012 53.920 54.840 0.153 0.000 0.819 99 L CB 2.772 44.905 42.059 0.125 0.000 1.339 99 L HN 0.502 nan 8.230 nan 0.000 0.420 100 I N 2.436 123.094 120.570 0.147 0.000 2.382 100 I HA 0.344 4.514 4.170 0.000 0.000 0.285 100 I C -0.772 175.435 176.117 0.150 0.000 1.007 100 I CA -0.633 60.754 61.300 0.145 0.000 1.142 100 I CB 2.090 40.161 38.000 0.119 0.000 1.289 100 I HN 0.236 nan 8.210 nan 0.000 0.453 101 V N 7.126 127.144 119.914 0.175 0.000 2.398 101 V HA 0.889 5.009 4.120 0.000 0.000 0.286 101 V C -0.147 176.049 176.094 0.171 0.000 1.026 101 V CA 0.041 62.451 62.300 0.183 0.000 0.868 101 V CB 1.346 33.286 31.823 0.195 0.000 0.982 101 V HN 0.818 nan 8.190 nan 0.000 0.443 102 A N 4.646 127.558 122.820 0.155 0.000 2.483 102 A HA 1.104 5.424 4.320 0.000 0.000 0.286 102 A C 0.037 177.716 177.584 0.158 0.000 1.207 102 A CA -0.258 51.843 52.037 0.107 0.000 0.764 102 A CB 1.838 20.889 19.000 0.084 0.000 1.341 102 A HN 2.250 nan 8.150 nan 0.000 0.428 103 G N -2.013 106.864 108.800 0.129 0.000 2.350 103 G HA2 0.603 4.563 3.960 0.000 0.000 0.304 103 G HA3 0.603 4.563 3.960 0.000 0.000 0.304 103 G C -1.074 173.909 174.900 0.140 0.000 1.421 103 G CA 0.173 45.371 45.100 0.164 0.000 0.934 103 G HN 2.095 nan 8.290 nan 0.000 0.632 104 V N -1.515 118.479 119.914 0.134 0.000 2.715 104 V HA 0.986 5.106 4.120 0.000 0.000 0.310 104 V C 0.145 176.321 176.094 0.136 0.000 1.054 104 V CA 0.444 62.808 62.300 0.107 0.000 0.928 104 V CB 1.711 33.564 31.823 0.049 0.000 1.007 104 V HN 1.381 nan 8.190 nan 0.000 0.437 105 D N 0.636 121.124 120.400 0.146 0.000 2.467 105 D HA 0.057 4.697 4.640 0.000 0.000 0.111 105 D C 1.395 177.762 176.300 0.111 0.000 1.441 105 D CA 1.203 55.279 54.000 0.127 0.000 1.444 105 D CB -0.527 40.351 40.800 0.130 0.000 2.206 105 D HN 1.276 nan 8.370 nan 0.000 0.202 106 T N -1.905 112.727 114.554 0.130 0.000 5.652 106 T HA 0.039 4.389 4.350 0.000 0.000 0.220 106 T C 1.188 175.978 174.700 0.149 0.000 1.017 106 T CA 2.567 64.756 62.100 0.148 0.000 1.811 106 T CB -1.777 67.194 68.868 0.171 0.000 1.724 106 T HN 1.762 nan 8.240 nan 0.000 0.924 107 G N -0.353 108.511 108.800 0.106 0.000 2.293 107 G HA2 0.399 4.359 3.960 0.000 0.000 0.282 107 G HA3 0.399 4.359 3.960 0.000 0.000 0.282 107 G C -0.581 174.174 174.900 -0.240 0.000 1.299 107 G CA -0.006 45.043 45.100 -0.085 0.000 1.018 107 G HN 1.724 nan 8.290 nan 0.000 0.478 108 S N -0.163 115.255 115.700 -0.470 0.000 2.472 108 S HA 0.843 5.313 4.470 0.000 0.000 0.303 108 S C -0.548 173.590 174.600 -0.770 0.000 1.099 108 S CA -0.604 57.333 58.200 -0.437 0.000 1.077 108 S CB 1.548 64.562 63.200 -0.311 0.000 1.031 108 S HN 0.891 nan 8.310 nan 0.000 0.487 109 H N 1.386 120.344 119.070 -0.188 0.000 2.821 109 H HA 0.679 5.235 4.556 0.000 0.000 0.373 109 H C -1.437 173.605 175.328 -0.477 0.000 1.165 109 H CA -0.869 54.939 56.048 -0.399 0.000 1.154 109 H CB 1.907 31.422 29.762 -0.412 0.000 1.765 109 H HN 0.573 nan 8.280 nan 0.000 0.549 110 L N 2.422 123.248 121.223 -0.662 0.000 2.482 110 L HA 0.444 4.785 4.340 0.000 0.000 0.269 110 L C -1.984 174.525 176.870 -0.602 0.000 0.967 110 L CA -0.307 54.257 54.840 -0.460 0.000 0.851 110 L CB 0.704 42.619 42.059 -0.240 0.000 1.242 110 L HN 0.376 nan 8.230 nan 0.000 0.404 111 F N 1.351 121.316 119.950 0.025 0.000 2.706 111 F HA 0.869 5.396 4.527 0.000 0.000 0.328 111 F C 0.080 175.897 175.800 0.030 0.000 1.123 111 F CA -0.509 57.494 58.000 0.005 0.000 0.978 111 F CB 2.198 41.200 39.000 0.003 0.000 1.404 111 F HN 0.447 nan 8.300 nan 0.000 0.497 112 S N 0.388 116.248 115.700 0.266 0.000 2.540 112 S HA 0.886 5.356 4.470 0.000 0.000 0.275 112 S C -1.501 173.213 174.600 0.190 0.000 1.123 112 S CA -0.596 57.730 58.200 0.209 0.000 0.907 112 S CB 1.749 65.067 63.200 0.197 0.000 1.081 112 S HN 0.395 nan 8.310 nan 0.000 0.476 113 I N 2.209 122.912 120.570 0.222 0.000 2.608 113 I HA 0.506 4.676 4.170 0.000 0.000 0.295 113 I C 0.006 176.312 176.117 0.316 0.000 1.049 113 I CA -0.456 60.954 61.300 0.183 0.000 1.063 113 I CB 1.943 39.996 38.000 0.089 0.000 1.248 113 I HN 0.770 nan 8.210 nan 0.000 0.424 114 H N 2.439 121.520 119.070 0.017 0.000 2.616 114 H HA 0.473 5.029 4.556 0.000 0.000 0.353 114 H C 0.740 175.893 175.328 -0.292 0.000 1.170 114 H CA -0.667 55.354 56.048 -0.045 0.000 1.212 114 H CB 2.076 31.935 29.762 0.160 0.000 1.653 114 H HN 0.791 nan 8.280 nan 0.000 0.537 115 A N 1.429 123.817 122.820 -0.720 0.000 1.971 115 A HA -0.256 4.064 4.320 0.000 0.000 0.222 115 A C 1.607 178.995 177.584 -0.326 0.000 1.182 115 A CA 1.665 53.331 52.037 -0.619 0.000 0.649 115 A CB -0.685 17.836 19.000 -0.798 0.000 0.818 115 A HN 0.751 nan 8.150 nan 0.000 0.458 116 H N -1.732 117.281 119.070 -0.095 0.000 2.546 116 H HA 0.147 4.703 4.556 0.000 0.000 0.277 116 H C 1.726 177.079 175.328 0.041 0.000 1.004 116 H CA 1.052 57.068 56.048 -0.053 0.000 1.231 116 H CB 0.101 29.857 29.762 -0.010 0.000 1.382 116 H HN 0.716 nan 8.280 nan 0.000 0.580 117 G N 1.012 109.902 108.800 0.150 0.000 2.168 117 G HA2 -0.267 3.693 3.960 0.000 0.000 0.197 117 G HA3 -0.267 3.693 3.960 0.000 0.000 0.197 117 G C 0.407 175.383 174.900 0.127 0.000 0.997 117 G CA 0.321 45.529 45.100 0.180 0.000 0.658 117 G HN 0.523 nan 8.290 nan 0.000 0.513 118 S N 0.294 116.052 115.700 0.096 0.000 2.586 118 S HA 0.792 5.262 4.470 0.000 0.000 0.274 118 S C 0.212 174.777 174.600 -0.060 0.000 1.281 118 S CA 0.699 58.895 58.200 -0.006 0.000 1.035 118 S CB 1.999 65.170 63.200 -0.048 0.000 0.962 118 S HN 1.483 nan 8.310 nan 0.000 0.512 119 T N -0.395 114.104 114.554 -0.092 0.000 2.924 119 T HA 0.703 5.053 4.350 0.000 0.000 0.291 119 T C -1.452 173.192 174.700 -0.094 0.000 1.045 119 T CA -0.869 61.177 62.100 -0.091 0.000 1.015 119 T CB 1.646 70.427 68.868 -0.145 0.000 1.103 119 T HN 0.665 nan 8.240 nan 0.000 0.496 120 D N 0.139 120.520 120.400 -0.032 0.000 2.661 120 D HA 0.526 5.166 4.640 0.000 0.000 0.228 120 D C -1.260 175.102 176.300 0.103 0.000 1.183 120 D CA -0.413 53.579 54.000 -0.012 0.000 0.844 120 D CB 2.924 43.691 40.800 -0.054 0.000 1.555 120 D HN 0.556 nan 8.370 nan 0.000 0.453 121 V N -0.142 119.815 119.914 0.072 0.000 2.680 121 V HA 0.948 5.068 4.120 0.000 0.000 0.309 121 V C -0.426 175.600 176.094 -0.114 0.000 1.052 121 V CA 0.032 62.390 62.300 0.097 0.000 0.908 121 V CB 1.515 33.447 31.823 0.182 0.000 1.001 121 V HN 0.750 nan 8.190 nan 0.000 0.431 122 G N 3.709 112.368 108.800 -0.235 0.000 2.506 122 G HA2 0.347 4.307 3.960 0.000 0.000 0.292 122 G HA3 0.347 4.307 3.960 0.000 0.000 0.292 122 G C -1.040 173.597 174.900 -0.439 0.000 1.425 122 G CA -0.179 44.697 45.100 -0.374 0.000 0.788 122 G HN 0.676 nan 8.290 nan 0.000 0.490 123 Y N -0.536 119.612 120.300 -0.254 0.000 2.490 123 Y HA 0.260 4.810 4.550 0.000 0.000 0.285 123 Y C 0.633 176.547 175.900 0.024 0.000 1.117 123 Y CA 0.850 58.917 58.100 -0.054 0.000 1.262 123 Y CB 0.378 38.883 38.460 0.075 0.000 1.043 123 Y HN 0.536 nan 8.280 nan 0.000 0.553 124 Y N -1.608 118.599 120.300 -0.155 0.000 2.479 124 Y HA 0.749 5.299 4.550 0.000 0.000 0.338 124 Y C -1.692 174.159 175.900 -0.083 0.000 1.055 124 Y CA -2.519 55.518 58.100 -0.105 0.000 1.023 124 Y CB 0.758 39.094 38.460 -0.208 0.000 1.287 124 Y HN -0.224 nan 8.280 nan 0.000 0.447 125 L N 3.044 124.281 121.223 0.023 0.000 2.568 125 L HA 0.891 5.231 4.340 0.000 0.000 0.257 125 L C -0.885 176.028 176.870 0.071 0.000 1.024 125 L CA -1.025 53.808 54.840 -0.011 0.000 0.854 125 L CB 2.818 44.867 42.059 -0.018 0.000 1.460 125 L HN 0.926 nan 8.230 nan 0.000 0.409 126 S N 0.759 116.498 115.700 0.064 0.000 2.547 126 S HA 0.869 5.339 4.470 0.000 0.000 0.270 126 S C -1.452 173.180 174.600 0.054 0.000 1.150 126 S CA -0.799 57.442 58.200 0.068 0.000 0.850 126 S CB 1.861 65.106 63.200 0.074 0.000 1.118 126 S HN 0.549 nan 8.310 nan 0.000 0.461 127 L N 0.960 122.206 121.223 0.038 0.000 2.409 127 L HA 0.929 5.269 4.340 0.000 0.000 0.255 127 L C 0.495 177.346 176.870 -0.031 0.000 1.027 127 L CA -0.191 54.648 54.840 -0.002 0.000 0.834 127 L CB 1.988 44.056 42.059 0.015 0.000 1.426 127 L HN 1.469 nan 8.230 nan 0.000 0.411 128 G N 0.130 108.872 108.800 -0.096 0.000 2.592 128 G HA2 -0.168 3.792 3.960 0.000 0.000 0.684 128 G HA3 -0.168 3.792 3.960 0.000 0.000 0.684 128 G C 0.380 175.232 174.900 -0.081 0.000 1.291 128 G CA -0.097 44.946 45.100 -0.095 0.000 0.891 128 G HN 0.900 nan 8.290 nan 0.000 0.544 129 S N -1.100 114.558 115.700 -0.069 0.000 2.442 129 S HA 0.103 4.573 4.470 0.000 0.000 0.236 129 S C 2.277 176.861 174.600 -0.027 0.000 1.007 129 S CA 1.942 60.112 58.200 -0.050 0.000 0.965 129 S CB -0.096 63.080 63.200 -0.039 0.000 0.773 129 S HN 2.113 nan 8.310 nan 0.000 0.504 130 G N 0.637 109.424 108.800 -0.022 0.000 2.880 130 G HA2 0.050 4.010 3.960 0.000 0.000 0.209 130 G HA3 0.050 4.010 3.960 0.000 0.000 0.209 130 G C 1.217 176.120 174.900 0.004 0.000 1.157 130 G CA 0.437 45.533 45.100 -0.007 0.000 0.779 130 G HN 0.511 nan 8.290 nan 0.000 0.539 131 S N 0.354 116.051 115.700 -0.005 0.000 2.407 131 S HA -0.235 4.235 4.470 0.000 0.000 0.244 131 S C 2.339 176.953 174.600 0.023 0.000 1.077 131 S CA 1.726 59.929 58.200 0.007 0.000 1.159 131 S CB -0.218 62.973 63.200 -0.014 0.000 1.045 131 S HN 0.186 nan 8.310 nan 0.000 0.438 132 L N 1.198 122.431 121.223 0.017 0.000 2.141 132 L HA 0.104 4.444 4.340 0.000 0.000 0.209 132 L C 2.662 179.553 176.870 0.035 0.000 1.094 132 L CA 1.686 56.542 54.840 0.026 0.000 0.763 132 L CB -1.163 40.907 42.059 0.018 0.000 0.908 132 L HN 0.414 nan 8.230 nan 0.000 0.437 133 A N -0.696 122.145 122.820 0.036 0.000 1.872 133 A HA -0.057 4.263 4.320 0.000 0.000 0.214 133 A C 2.509 180.126 177.584 0.055 0.000 1.187 133 A CA 1.520 53.585 52.037 0.047 0.000 0.614 133 A CB -0.893 18.138 19.000 0.052 0.000 0.826 133 A HN 0.350 nan 8.150 nan 0.000 0.442 134 A N -0.779 122.073 122.820 0.053 0.000 1.865 134 A HA -0.174 4.146 4.320 0.000 0.000 0.217 134 A C 2.190 179.823 177.584 0.081 0.000 1.191 134 A CA 2.456 54.533 52.037 0.068 0.000 0.623 134 A CB -0.599 18.438 19.000 0.062 0.000 0.826 134 A HN 0.539 nan 8.150 nan 0.000 0.444 135 M N 0.407 120.056 119.600 0.081 0.000 2.144 135 M HA -0.108 4.372 4.480 0.000 0.000 0.260 135 M C 2.098 178.445 176.300 0.078 0.000 1.067 135 M CA 1.624 56.986 55.300 0.103 0.000 1.095 135 M CB -0.843 31.810 32.600 0.089 0.000 1.365 135 M HN 0.417 nan 8.290 nan 0.000 0.406 136 A N -1.100 121.749 122.820 0.050 0.000 1.908 136 A HA -0.124 4.196 4.320 0.000 0.000 0.218 136 A C 2.208 179.781 177.584 -0.018 0.000 1.181 136 A CA 2.121 54.170 52.037 0.021 0.000 0.627 136 A CB -1.243 17.770 19.000 0.021 0.000 0.818 136 A HN 0.384 nan 8.150 nan 0.000 0.445 137 V N 0.075 119.992 119.914 0.004 0.000 2.307 137 V HA -0.241 3.879 4.120 0.000 0.000 0.245 137 V C 2.572 178.643 176.094 -0.038 0.000 1.045 137 V CA 1.904 64.192 62.300 -0.020 0.000 1.024 137 V CB -0.762 31.118 31.823 0.095 0.000 0.651 137 V HN 0.568 nan 8.190 nan 0.000 0.449 138 L N -0.434 120.808 121.223 0.031 0.000 2.046 138 L HA -0.149 4.191 4.340 0.000 0.000 0.208 138 L C 2.652 179.443 176.870 -0.133 0.000 1.077 138 L CA 1.403 56.242 54.840 -0.002 0.000 0.747 138 L CB -0.679 41.445 42.059 0.109 0.000 0.896 138 L HN 0.307 nan 8.230 nan 0.000 0.432 139 E N -0.308 119.862 120.200 -0.050 0.000 2.338 139 E HA -0.113 4.237 4.350 0.000 0.000 0.197 139 E C 2.227 178.787 176.600 -0.067 0.000 1.007 139 E CA 0.836 57.217 56.400 -0.032 0.000 0.849 139 E CB 0.073 29.802 29.700 0.048 0.000 0.774 139 E HN 0.376 nan 8.360 nan 0.000 0.506 140 S N -0.515 115.086 115.700 -0.165 0.000 2.486 140 S HA 0.012 4.482 4.470 0.000 0.000 0.220 140 S C 1.175 175.582 174.600 -0.321 0.000 1.011 140 S CA 0.205 58.224 58.200 -0.302 0.000 0.921 140 S CB 0.217 63.109 63.200 -0.514 0.000 0.785 140 S HN 0.316 nan 8.310 nan 0.000 0.517 141 H N -2.309 116.770 119.070 0.015 0.000 3.241 141 H HA 0.225 4.781 4.556 0.000 0.000 0.260 141 H C 0.003 175.319 175.328 -0.020 0.000 1.084 141 H CA -0.804 55.242 56.048 -0.003 0.000 1.203 141 H CB -0.182 29.582 29.762 0.003 0.000 1.524 141 H HN 0.364 nan 8.280 nan 0.000 0.521 142 W N 4.253 125.480 121.300 -0.123 0.000 2.112 142 W HA 0.290 4.950 4.660 0.000 0.000 0.349 142 W C 0.088 176.524 176.519 -0.139 0.000 1.289 142 W CA 0.403 57.620 57.345 -0.213 0.000 1.256 142 W CB 0.591 29.689 29.460 -0.603 0.000 1.148 142 W HN 0.056 nan 8.180 nan 0.000 0.590 143 K N 2.801 122.378 120.400 -1.372 0.000 2.597 143 K HA 0.291 4.611 4.320 0.000 0.000 0.282 143 K C -1.562 173.870 176.600 -1.947 0.000 0.975 143 K CA -1.099 54.432 56.287 -1.259 0.000 0.867 143 K CB 1.295 33.464 32.500 -0.552 0.000 1.465 143 K HN 0.561 nan 8.250 nan 0.000 0.417 144 Q N 0.683 119.716 119.800 -1.279 0.000 2.299 144 Q HA 0.141 4.481 4.340 0.000 0.000 0.246 144 Q C -0.881 174.855 176.000 -0.440 0.000 0.935 144 Q CA 0.479 55.812 55.803 -0.783 0.000 0.887 144 Q CB 0.584 29.100 28.738 -0.371 0.000 1.223 144 Q HN 0.656 nan 8.270 nan 0.000 0.439 145 D N 1.608 121.845 120.400 -0.271 0.000 2.798 145 D HA -0.166 4.474 4.640 0.000 0.000 0.237 145 D C -1.144 175.079 176.300 -0.127 0.000 1.092 145 D CA 0.581 54.496 54.000 -0.143 0.000 0.727 145 D CB -1.254 39.471 40.800 -0.124 0.000 1.087 145 D HN 0.441 nan 8.370 nan 0.000 0.437 146 L N 0.487 121.645 121.223 -0.108 0.000 2.395 146 L HA 0.322 4.662 4.340 0.000 0.000 0.269 146 L C 1.755 178.655 176.870 0.049 0.000 1.133 146 L CA -0.113 54.687 54.840 -0.067 0.000 0.812 146 L CB 0.905 42.934 42.059 -0.049 0.000 1.125 146 L HN 0.125 nan 8.230 nan 0.000 0.452 147 T N -1.848 112.699 114.554 -0.012 0.000 2.874 147 T HA 0.160 4.510 4.350 0.000 0.000 0.281 147 T C 0.947 175.541 174.700 -0.176 0.000 0.994 147 T CA -0.723 61.366 62.100 -0.020 0.000 1.015 147 T CB 1.336 70.168 68.868 -0.060 0.000 1.028 147 T HN 0.698 nan 8.240 nan 0.000 0.523 148 K N 0.444 120.601 120.400 -0.404 0.000 2.044 148 K HA -0.239 4.081 4.320 0.000 0.000 0.210 148 K C 1.851 178.135 176.600 -0.527 0.000 1.049 148 K CA 2.078 57.768 56.287 -0.994 0.000 0.927 148 K CB -0.262 31.755 32.500 -0.805 0.000 0.713 148 K HN 0.692 nan 8.250 nan 0.000 0.443 149 E N 0.718 120.745 120.200 -0.288 0.000 2.106 149 E HA -0.145 4.205 4.350 0.000 0.000 0.192 149 E C 1.854 178.372 176.600 -0.137 0.000 0.984 149 E CA 1.527 57.820 56.400 -0.179 0.000 0.806 149 E CB 0.044 29.677 29.700 -0.112 0.000 0.750 149 E HN 0.447 nan 8.360 nan 0.000 0.458 150 E N 0.301 120.425 120.200 -0.127 0.000 2.047 150 E HA -0.145 4.205 4.350 0.000 0.000 0.191 150 E C 2.118 178.678 176.600 -0.067 0.000 0.987 150 E CA 0.922 57.269 56.400 -0.088 0.000 0.799 150 E CB -0.195 29.453 29.700 -0.086 0.000 0.752 150 E HN 0.268 nan 8.360 nan 0.000 0.449 151 A N 1.606 124.380 122.820 -0.077 0.000 1.908 151 A HA -0.205 4.115 4.320 0.000 0.000 0.218 151 A C 2.216 179.777 177.584 -0.037 0.000 1.181 151 A CA 1.238 53.276 52.037 0.001 0.000 0.627 151 A CB -0.717 18.324 19.000 0.068 0.000 0.818 151 A HN 0.145 nan 8.150 nan 0.000 0.445 152 I N -0.884 119.603 120.570 -0.138 0.000 2.127 152 I HA -0.262 3.908 4.170 0.000 0.000 0.241 152 I C 2.621 178.698 176.117 -0.067 0.000 1.075 152 I CA 1.569 62.772 61.300 -0.162 0.000 1.334 152 I CB -0.484 37.363 38.000 -0.256 0.000 1.040 152 I HN 0.256 nan 8.210 nan 0.000 0.405 153 K N 0.991 121.375 120.400 -0.027 0.000 2.009 153 K HA -0.221 4.099 4.320 0.000 0.000 0.210 153 K C 2.170 178.793 176.600 0.038 0.000 1.049 153 K CA 1.642 57.943 56.287 0.023 0.000 0.929 153 K CB -0.689 31.809 32.500 -0.004 0.000 0.714 153 K HN 0.137 nan 8.250 nan 0.000 0.440 154 L N 0.918 122.162 121.223 0.035 0.000 1.989 154 L HA -0.155 4.185 4.340 0.000 0.000 0.211 154 L C 2.268 179.199 176.870 0.102 0.000 1.071 154 L CA 2.347 57.236 54.840 0.083 0.000 0.749 154 L CB -0.985 41.138 42.059 0.108 0.000 0.890 154 L HN 0.197 nan 8.230 nan 0.000 0.431 155 A N -1.753 121.116 122.820 0.083 0.000 1.877 155 A HA -0.241 4.079 4.320 0.000 0.000 0.216 155 A C 2.532 180.153 177.584 0.062 0.000 1.186 155 A CA 2.071 54.155 52.037 0.077 0.000 0.620 155 A CB -1.248 17.781 19.000 0.048 0.000 0.822 155 A HN 0.525 nan 8.150 nan 0.000 0.443 156 S N -0.501 115.230 115.700 0.052 0.000 2.382 156 S HA -0.181 4.289 4.470 0.000 0.000 0.228 156 S C 1.654 176.311 174.600 0.095 0.000 1.027 156 S CA 1.709 59.960 58.200 0.085 0.000 0.991 156 S CB -0.514 62.783 63.200 0.161 0.000 0.823 156 S HN 0.566 nan 8.310 nan 0.000 0.469 157 D N 1.185 121.646 120.400 0.103 0.000 2.144 157 D HA 0.057 4.697 4.640 0.000 0.000 0.200 157 D C 2.171 178.543 176.300 0.120 0.000 0.978 157 D CA 1.165 55.237 54.000 0.121 0.000 0.833 157 D CB -0.577 40.300 40.800 0.128 0.000 0.961 157 D HN 0.453 nan 8.370 nan 0.000 0.470 158 A N 0.396 123.282 122.820 0.110 0.000 1.902 158 A HA -0.149 4.171 4.320 0.000 0.000 0.217 158 A C 2.240 179.862 177.584 0.064 0.000 1.181 158 A CA 1.006 53.101 52.037 0.098 0.000 0.623 158 A CB -0.636 18.427 19.000 0.105 0.000 0.818 158 A HN 0.174 nan 8.150 nan 0.000 0.443 159 I N -0.313 120.282 120.570 0.042 0.000 2.353 159 I HA -0.251 3.919 4.170 0.000 0.000 0.248 159 I C 2.687 178.768 176.117 -0.061 0.000 1.119 159 I CA 1.181 62.477 61.300 -0.005 0.000 1.417 159 I CB -0.297 37.696 38.000 -0.012 0.000 1.078 159 I HN 0.376 nan 8.210 nan 0.000 0.421 160 Q N 0.352 120.131 119.800 -0.034 0.000 2.096 160 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 160 Q C 2.516 178.493 176.000 -0.038 0.000 0.982 160 Q CA 1.792 57.529 55.803 -0.110 0.000 0.850 160 Q CB -0.403 28.413 28.738 0.130 0.000 0.901 160 Q HN 0.615 nan 8.270 nan 0.000 0.422 161 A N 0.996 123.876 122.820 0.099 0.000 1.917 161 A HA -0.198 4.122 4.320 0.000 0.000 0.219 161 A C 2.259 179.887 177.584 0.073 0.000 1.182 161 A CA 1.968 54.088 52.037 0.138 0.000 0.633 161 A CB -1.216 17.851 19.000 0.110 0.000 0.819 161 A HN 0.513 nan 8.150 nan 0.000 0.448 162 G N -0.393 108.409 108.800 0.003 0.000 2.394 162 G HA2 -0.108 3.852 3.960 0.000 0.000 0.214 162 G HA3 -0.108 3.852 3.960 0.000 0.000 0.214 162 G C 1.545 176.396 174.900 -0.082 0.000 1.176 162 G CA 0.926 46.013 45.100 -0.022 0.000 0.786 162 G HN 0.466 nan 8.290 nan 0.000 0.533 163 I N -0.483 119.953 120.570 -0.224 0.000 2.118 163 I HA -0.254 3.916 4.170 0.000 0.000 0.241 163 I C 2.679 178.623 176.117 -0.289 0.000 1.070 163 I CA 1.512 62.578 61.300 -0.391 0.000 1.327 163 I CB -0.285 37.256 38.000 -0.765 0.000 1.034 163 I HN 0.341 nan 8.210 nan 0.000 0.405 164 W N 0.743 122.055 121.300 0.021 0.000 2.407 164 W HA -0.112 4.548 4.660 0.000 0.000 0.305 164 W C 2.328 178.857 176.519 0.016 0.000 1.196 164 W CA 0.562 57.918 57.345 0.018 0.000 1.311 164 W CB -0.573 28.898 29.460 0.019 0.000 1.135 164 W HN 0.085 nan 8.180 nan 0.000 0.514 165 N N -0.732 118.105 118.700 0.228 0.000 2.424 165 N HA -0.051 4.689 4.740 0.000 0.000 0.178 165 N C -0.313 175.245 175.510 0.080 0.000 1.060 165 N CA 0.613 53.746 53.050 0.138 0.000 0.901 165 N CB 0.021 38.578 38.487 0.117 0.000 0.979 165 N HN -0.069 nan 8.380 nan 0.000 0.451 166 D N -0.262 120.169 120.400 0.052 0.000 2.217 166 D HA 0.212 4.852 4.640 0.000 0.000 0.243 166 D C 0.624 176.934 176.300 0.017 0.000 1.054 166 D CA -0.388 53.626 54.000 0.024 0.000 0.838 166 D CB 1.217 42.020 40.800 0.005 0.000 1.162 166 D HN -0.090 nan 8.370 nan 0.000 0.472 167 L N 2.759 123.993 121.223 0.018 0.000 2.395 167 L HA 0.160 4.500 4.340 0.000 0.000 0.218 167 L C 2.113 178.985 176.870 0.002 0.000 1.130 167 L CA 0.712 55.562 54.840 0.016 0.000 0.826 167 L CB -0.003 42.068 42.059 0.019 0.000 0.941 167 L HN 0.572 nan 8.230 nan 0.000 0.451 168 G N -1.109 107.688 108.800 -0.004 0.000 2.920 168 G HA2 0.044 4.004 3.960 0.000 0.000 0.208 168 G HA3 0.044 4.004 3.960 0.000 0.000 0.208 168 G C 0.424 175.313 174.900 -0.019 0.000 1.159 168 G CA 0.078 45.172 45.100 -0.011 0.000 0.784 168 G HN 0.266 nan 8.290 nan 0.000 0.535 169 S N -1.674 114.010 115.700 -0.028 0.000 2.599 169 S HA 0.876 5.346 4.470 0.000 0.000 0.287 169 S C 0.040 174.594 174.600 -0.077 0.000 1.105 169 S CA -0.069 58.101 58.200 -0.050 0.000 0.899 169 S CB 2.409 65.574 63.200 -0.060 0.000 1.100 169 S HN 0.746 nan 8.310 nan 0.000 0.482 170 G N -0.218 108.516 108.800 -0.109 0.000 2.325 170 G HA2 0.537 4.497 3.960 0.000 0.000 0.295 170 G HA3 0.537 4.497 3.960 0.000 0.000 0.295 170 G C -0.324 174.484 174.900 -0.153 0.000 1.274 170 G CA 0.286 45.293 45.100 -0.155 0.000 0.857 170 G HN 1.112 nan 8.290 nan 0.000 0.499 171 S N -0.967 114.643 115.700 -0.149 0.000 4.141 171 S HA -0.248 4.222 4.470 0.000 0.000 0.622 171 S C 0.708 175.229 174.600 -0.131 0.000 1.894 171 S CA 1.733 59.870 58.200 -0.105 0.000 4.238 171 S CB -1.524 61.644 63.200 -0.053 0.000 0.205 171 S HN 1.181 nan 8.310 nan 0.000 0.486 172 N N 0.222 118.871 118.700 -0.085 0.000 2.563 172 N HA 0.661 5.401 4.740 0.000 0.000 0.288 172 N C -1.369 174.105 175.510 -0.061 0.000 1.246 172 N CA -0.730 52.278 53.050 -0.070 0.000 0.946 172 N CB 0.987 39.453 38.487 -0.034 0.000 1.213 172 N HN 0.334 nan 8.380 nan 0.000 0.578 173 V N 0.749 120.649 119.914 -0.024 0.000 2.409 173 V HA 0.339 4.459 4.120 0.000 0.000 0.291 173 V C -1.021 175.099 176.094 0.042 0.000 1.020 173 V CA -0.672 61.636 62.300 0.013 0.000 0.848 173 V CB 1.311 33.170 31.823 0.060 0.000 0.990 173 V HN 0.578 nan 8.190 nan 0.000 0.430 174 D N 3.038 123.448 120.400 0.018 0.000 2.185 174 D HA 0.726 5.366 4.640 0.000 0.000 0.247 174 D C -0.560 175.722 176.300 -0.030 0.000 1.027 174 D CA -0.062 53.932 54.000 -0.010 0.000 0.861 174 D CB 2.408 43.225 40.800 0.029 0.000 1.202 174 D HN 0.284 nan 8.370 nan 0.000 0.453 175 V N 0.771 120.617 119.914 -0.113 0.000 3.040 175 V HA 0.548 4.668 4.120 0.000 0.000 0.312 175 V C -0.746 175.245 176.094 -0.171 0.000 1.115 175 V CA -0.781 61.418 62.300 -0.167 0.000 0.998 175 V CB 2.587 34.187 31.823 -0.373 0.000 1.042 175 V HN 0.747 nan 8.190 nan 0.000 0.433 176 C N 3.300 122.508 119.300 -0.154 0.000 2.607 176 C HA 0.757 5.217 4.460 0.000 0.000 0.350 176 C C -0.889 173.984 174.990 -0.195 0.000 1.101 176 C CA -0.222 58.656 59.018 -0.234 0.000 1.282 176 C CB 0.499 28.035 27.740 -0.341 0.000 1.825 176 C HN 0.712 nan 8.230 nan 0.000 0.460 177 V N 7.571 127.369 119.914 -0.193 0.000 2.398 177 V HA 0.547 4.667 4.120 0.000 0.000 0.286 177 V C -0.007 176.066 176.094 -0.034 0.000 1.026 177 V CA -0.231 62.025 62.300 -0.074 0.000 0.868 177 V CB 1.521 33.286 31.823 -0.097 0.000 0.982 177 V HN 0.898 nan 8.190 nan 0.000 0.443 178 M N 4.296 123.940 119.600 0.073 0.000 2.046 178 M HA 0.457 4.937 4.480 0.000 0.000 0.309 178 M C -0.405 175.971 176.300 0.127 0.000 0.935 178 M CA -0.061 55.283 55.300 0.072 0.000 0.915 178 M CB 1.605 34.246 32.600 0.069 0.000 1.474 178 M HN 0.676 nan 8.290 nan 0.000 0.415 179 E N 2.700 122.983 120.200 0.139 0.000 2.191 179 E HA 0.324 4.674 4.350 0.000 0.000 0.278 179 E C 0.790 177.425 176.600 0.058 0.000 0.972 179 E CA -0.534 55.959 56.400 0.155 0.000 0.804 179 E CB 1.257 31.091 29.700 0.223 0.000 1.110 179 E HN 0.657 nan 8.360 nan 0.000 0.394 180 I N 3.197 123.767 120.570 -0.000 0.000 2.181 180 I HA -0.272 3.898 4.170 0.000 0.000 0.247 180 I C 1.630 177.762 176.117 0.025 0.000 1.081 180 I CA 2.179 63.475 61.300 -0.007 0.000 1.340 180 I CB -0.815 37.164 38.000 -0.034 0.000 1.036 180 I HN 0.746 nan 8.210 nan 0.000 0.417 181 G N 0.298 109.121 108.800 0.038 0.000 3.020 181 G HA2 0.052 4.012 3.960 0.000 0.000 0.217 181 G HA3 0.052 4.012 3.960 0.000 0.000 0.217 181 G C 0.849 175.776 174.900 0.045 0.000 1.144 181 G CA -0.179 44.944 45.100 0.039 0.000 0.760 181 G HN 0.308 nan 8.290 nan 0.000 0.548 182 K N 0.223 120.655 120.400 0.053 0.000 2.380 182 K HA 0.426 4.746 4.320 0.000 0.000 0.243 182 K C -1.199 175.437 176.600 0.059 0.000 1.071 182 K CA -0.998 55.320 56.287 0.052 0.000 0.942 182 K CB 0.824 33.354 32.500 0.049 0.000 1.324 182 K HN -0.192 nan 8.250 nan 0.000 0.517 183 D N 0.568 121.003 120.400 0.057 0.000 2.339 183 D HA 0.220 4.860 4.640 0.000 0.000 0.245 183 D C -0.458 175.878 176.300 0.060 0.000 1.115 183 D CA -0.037 54.005 54.000 0.070 0.000 0.917 183 D CB 0.996 41.837 40.800 0.068 0.000 1.192 183 D HN 0.551 nan 8.370 nan 0.000 0.428 184 A N 1.538 124.405 122.820 0.077 0.000 2.401 184 A HA 0.339 4.659 4.320 0.000 0.000 0.259 184 A C 0.089 177.637 177.584 -0.060 0.000 1.103 184 A CA -0.397 51.641 52.037 0.002 0.000 0.789 184 A CB 0.008 19.026 19.000 0.030 0.000 1.035 184 A HN 0.557 nan 8.150 nan 0.000 0.491 185 E N 2.007 122.133 120.200 -0.124 0.000 2.129 185 E HA 0.398 4.748 4.350 0.000 0.000 0.268 185 E C -1.454 175.029 176.600 -0.196 0.000 0.900 185 E CA -0.636 55.697 56.400 -0.112 0.000 0.755 185 E CB 1.131 30.791 29.700 -0.067 0.000 1.117 185 E HN 0.539 nan 8.360 nan 0.000 0.410 186 Y N 5.148 125.239 120.300 -0.349 0.000 2.404 186 Y HA 0.334 4.884 4.550 0.000 0.000 0.344 186 Y C -1.168 174.626 175.900 -0.177 0.000 0.995 186 Y CA -0.762 57.094 58.100 -0.407 0.000 1.201 186 Y CB 0.364 38.577 38.460 -0.411 0.000 1.151 186 Y HN 0.601 nan 8.280 nan 0.000 0.517 190 N N 3.037 121.682 118.700 -0.093 0.000 2.756 190 N HA -0.257 4.483 4.740 0.000 0.000 0.248 190 N C -0.006 175.500 175.510 -0.008 0.000 1.062 190 N CA 1.202 54.232 53.050 -0.034 0.000 0.696 190 N CB -1.651 36.815 38.487 -0.035 0.000 0.946 190 N HN 0.733 nan 8.380 nan 0.000 0.548 191 Y N -0.098 120.131 120.300 -0.117 0.000 2.315 191 Y HA 0.033 4.583 4.550 0.000 0.000 0.288 191 Y C 0.483 176.345 175.900 -0.063 0.000 1.154 191 Y CA 1.266 59.308 58.100 -0.098 0.000 1.229 191 Y CB 0.334 38.732 38.460 -0.102 0.000 0.980 191 Y HN 0.336 nan 8.280 nan 0.000 0.540 192 L N 0.318 121.500 121.223 -0.067 0.000 2.455 192 L HA 0.332 4.672 4.340 0.000 0.000 0.264 192 L C -0.728 176.110 176.870 -0.053 0.000 0.968 192 L CA -0.527 54.243 54.840 -0.116 0.000 0.827 192 L CB 2.372 44.403 42.059 -0.046 0.000 1.317 192 L HN 0.005 nan 8.230 nan 0.000 0.407 193 T N -1.949 112.576 114.554 -0.048 0.000 3.542 193 T HA 0.294 4.644 4.350 0.000 0.000 0.276 193 T C -1.962 172.746 174.700 0.013 0.000 1.412 193 T CA -0.980 61.107 62.100 -0.021 0.000 1.664 193 T CB 0.610 69.465 68.868 -0.023 0.000 0.863 193 T HN 0.418 nan 8.240 nan 0.000 0.661 194 P HA 0.235 nan 4.420 nan 0.000 0.255 194 P C -0.307 177.117 177.300 0.208 0.000 1.301 194 P CA -0.112 63.081 63.100 0.155 0.000 0.817 194 P CB 0.160 32.028 31.700 0.279 0.000 1.259 195 N N 0.203 118.966 118.700 0.105 0.000 2.610 195 N HA 0.128 4.869 4.740 0.000 0.000 0.307 195 N C -0.552 174.997 175.510 0.066 0.000 1.813 195 N CA -0.199 52.917 53.050 0.111 0.000 0.901 195 N CB 1.581 40.103 38.487 0.059 0.000 1.354 195 N HN -0.078 nan 8.380 nan 0.000 0.491 196 V N 1.065 121.014 119.914 0.058 0.000 2.637 196 V HA 0.143 4.263 4.120 0.000 0.000 0.296 196 V C 1.263 177.382 176.094 0.041 0.000 1.046 196 V CA -0.316 62.007 62.300 0.038 0.000 1.066 196 V CB 1.164 33.004 31.823 0.028 0.000 0.968 196 V HN 0.197 nan 8.190 nan 0.000 0.483 197 R N 3.689 124.210 120.500 0.035 0.000 2.491 197 R HA 0.129 4.469 4.340 0.000 0.000 0.283 197 R C 0.529 176.847 176.300 0.031 0.000 1.072 197 R CA -0.216 55.905 56.100 0.035 0.000 1.048 197 R CB 0.623 30.943 30.300 0.032 0.000 0.983 197 R HN 0.971 nan 8.270 nan 0.000 0.450 198 E N 2.155 122.373 120.200 0.030 0.000 2.408 198 E HA -0.011 4.339 4.350 0.000 0.000 0.259 198 E C -0.497 176.117 176.600 0.025 0.000 1.110 198 E CA -0.489 55.926 56.400 0.025 0.000 0.929 198 E CB 0.641 30.354 29.700 0.023 0.000 0.971 198 E HN 0.487 nan 8.360 nan 0.000 0.438 199 E N 1.600 121.811 120.200 0.019 0.000 2.415 199 E HA -0.037 4.313 4.350 0.000 0.000 0.263 199 E C -0.396 176.219 176.600 0.025 0.000 0.995 199 E CA -0.207 56.204 56.400 0.018 0.000 0.915 199 E CB 0.640 30.345 29.700 0.009 0.000 0.951 199 E HN 0.279 nan 8.360 nan 0.000 0.449 200 K N 3.017 123.439 120.400 0.036 0.000 2.344 200 K HA -0.107 4.213 4.320 0.000 0.000 0.260 200 K C 0.747 177.367 176.600 0.033 0.000 0.988 200 K CA 0.039 56.361 56.287 0.058 0.000 0.909 200 K CB 0.444 33.007 32.500 0.106 0.000 0.968 200 K HN 0.512 nan 8.250 nan 0.000 0.505 201 Q N 1.056 120.884 119.800 0.046 0.000 2.389 201 Q HA -0.002 4.338 4.340 0.000 0.000 0.204 201 Q C -0.256 175.718 176.000 -0.044 0.000 0.944 201 Q CA 1.355 57.165 55.803 0.012 0.000 0.908 201 Q CB 0.335 29.093 28.738 0.034 0.000 1.002 201 Q HN 0.397 nan 8.270 nan 0.000 0.493 202 K N -1.679 118.665 120.400 -0.092 0.000 2.548 202 K HA 0.436 4.756 4.320 0.000 0.000 0.282 202 K C -1.586 174.749 176.600 -0.441 0.000 1.006 202 K CA -0.618 55.489 56.287 -0.298 0.000 0.892 202 K CB 1.735 33.977 32.500 -0.431 0.000 1.499 202 K HN -0.084 nan 8.250 nan 0.000 0.433 203 S N 0.956 116.357 115.700 -0.500 0.000 2.475 203 S HA 0.416 4.886 4.470 0.000 0.000 0.298 203 S C -0.756 173.441 174.600 -0.671 0.000 1.119 203 S CA -0.434 57.526 58.200 -0.399 0.000 1.085 203 S CB 0.419 63.489 63.200 -0.216 0.000 1.028 203 S HN 0.545 nan 8.310 nan 0.000 0.489 204 Y N 2.356 122.550 120.300 -0.176 0.000 2.658 204 Y HA 0.372 4.922 4.550 0.000 0.000 0.276 204 Y C 0.880 176.471 175.900 -0.514 0.000 1.167 204 Y CA -0.433 57.459 58.100 -0.346 0.000 1.230 204 Y CB 0.162 38.455 38.460 -0.279 0.000 1.144 204 Y HN 0.537 nan 8.280 nan 0.000 0.529 205 K N 1.302 121.564 120.400 -0.229 0.000 2.436 205 K HA 0.102 4.422 4.320 0.000 0.000 0.282 205 K C -0.871 175.612 176.600 -0.194 0.000 1.044 205 K CA -0.005 56.206 56.287 -0.128 0.000 1.028 205 K CB 0.112 32.578 32.500 -0.056 0.000 0.919 205 K HN 0.030 nan 8.250 nan 0.000 0.474 206 F N 5.648 125.624 119.950 0.044 0.000 2.389 206 F HA 0.247 4.774 4.527 0.000 0.000 0.337 206 F C -1.243 174.569 175.800 0.021 0.000 1.112 206 F CA -1.858 56.163 58.000 0.036 0.000 1.192 206 F CB 0.305 39.329 39.000 0.039 0.000 1.185 206 F HN 0.506 nan 8.300 nan 0.000 0.552 207 P HA 0.169 nan 4.420 nan 0.000 0.276 207 P C -0.763 176.608 177.300 0.118 0.000 1.230 207 P CA -0.436 62.733 63.100 0.116 0.000 0.776 207 P CB 0.652 32.402 31.700 0.084 0.000 0.888 208 R N 1.260 121.808 120.500 0.080 0.000 2.585 208 R HA 0.305 4.645 4.340 0.000 0.000 0.275 208 R C 1.351 177.677 176.300 0.044 0.000 1.018 208 R CA 0.934 57.070 56.100 0.060 0.000 1.072 208 R CB -0.379 29.947 30.300 0.043 0.000 0.953 208 R HN 0.890 nan 8.270 nan 0.000 0.419 209 G N 1.451 110.269 108.800 0.029 0.000 2.194 209 G HA2 -0.289 3.671 3.960 0.000 0.000 0.236 209 G HA3 -0.289 3.671 3.960 0.000 0.000 0.236 209 G C 0.950 175.857 174.900 0.012 0.000 0.987 209 G CA 0.365 45.475 45.100 0.016 0.000 0.635 209 G HN 0.602 nan 8.290 nan 0.000 0.520 210 T N 1.220 115.787 114.554 0.021 0.000 2.788 210 T HA 0.053 4.403 4.350 0.000 0.000 0.268 210 T C 1.396 176.068 174.700 -0.047 0.000 1.044 210 T CA 1.820 63.926 62.100 0.010 0.000 1.139 210 T CB -0.130 68.765 68.868 0.045 0.000 0.867 210 T HN 0.509 nan 8.240 nan 0.000 0.454 211 T N 2.510 117.018 114.554 -0.075 0.000 2.817 211 T HA 0.585 4.935 4.350 0.000 0.000 0.293 211 T C 0.019 174.689 174.700 -0.050 0.000 0.964 211 T CA -0.682 61.365 62.100 -0.089 0.000 1.085 211 T CB 1.165 69.965 68.868 -0.114 0.000 0.921 211 T HN 0.265 nan 8.240 nan 0.000 0.502 212 A N 3.624 126.418 122.820 -0.043 0.000 2.409 212 A HA 0.536 4.856 4.320 0.000 0.000 0.267 212 A C 0.011 177.579 177.584 -0.027 0.000 1.127 212 A CA -0.454 51.567 52.037 -0.028 0.000 0.795 212 A CB 0.093 19.079 19.000 -0.023 0.000 1.061 212 A HN 0.690 nan 8.150 nan 0.000 0.502 213 V N 4.656 124.558 119.914 -0.019 0.000 2.459 213 V HA 0.242 4.362 4.120 0.000 0.000 0.295 213 V C 0.969 177.055 176.094 -0.012 0.000 1.029 213 V CA -0.285 62.005 62.300 -0.017 0.000 0.874 213 V CB 1.463 33.277 31.823 -0.014 0.000 0.985 213 V HN 0.958 nan 8.190 nan 0.000 0.438 214 L N 2.679 123.895 121.223 -0.012 0.000 2.200 214 L HA 0.311 4.651 4.340 0.000 0.000 0.200 214 L C 0.950 177.816 176.870 -0.007 0.000 1.072 214 L CA 0.891 55.726 54.840 -0.009 0.000 0.787 214 L CB 0.202 42.256 42.059 -0.009 0.000 0.957 214 L HN 0.602 nan 8.230 nan 0.000 0.459 215 K N -0.118 120.277 120.400 -0.007 0.000 2.532 215 K HA 0.383 4.703 4.320 0.000 0.000 0.265 215 K C -1.403 175.193 176.600 -0.005 0.000 0.948 215 K CA -0.579 55.705 56.287 -0.005 0.000 0.842 215 K CB 2.587 35.084 32.500 -0.005 0.000 1.392 215 K HN -0.142 nan 8.250 nan 0.000 0.436 216 E N 1.272 121.470 120.200 -0.004 0.000 2.340 216 E HA 0.533 4.883 4.350 0.000 0.000 0.273 216 E C -1.885 174.713 176.600 -0.002 0.000 0.891 216 E CA -0.662 55.736 56.400 -0.003 0.000 0.757 216 E CB 1.902 31.600 29.700 -0.003 0.000 1.231 216 E HN 0.725 nan 8.360 nan 0.000 0.439 217 S N 2.861 118.560 115.700 -0.002 0.000 2.587 217 S HA 0.492 4.962 4.470 0.000 0.000 0.269 217 S C -1.036 173.564 174.600 -0.000 0.000 1.154 217 S CA -0.972 57.227 58.200 -0.001 0.000 0.824 217 S CB 0.653 63.852 63.200 -0.001 0.000 1.118 217 S HN 0.412 nan 8.310 nan 0.000 0.462 218 I N 1.989 122.559 120.570 0.000 0.000 2.385 218 I HA 0.405 4.575 4.170 0.000 0.000 0.294 218 I C -0.340 175.778 176.117 0.001 0.000 0.988 218 I CA -0.755 60.545 61.300 0.001 0.000 1.265 218 I CB 1.531 39.532 38.000 0.001 0.000 1.388 218 I HN 0.538 nan 8.210 nan 0.000 0.480 219 V N 5.610 125.525 119.914 0.001 0.000 2.439 219 V HA 0.161 4.281 4.120 0.000 0.000 0.282 219 V C 0.323 176.418 176.094 0.001 0.000 1.039 219 V CA -0.746 61.555 62.300 0.001 0.000 0.913 219 V CB 1.448 33.271 31.823 0.001 0.000 0.983 219 V HN 0.735 nan 8.190 nan 0.000 0.460 220 N N 3.761 122.462 118.700 0.001 0.000 2.408 220 N HA 0.329 5.069 4.740 0.000 0.000 0.257 220 N C 0.275 175.786 175.510 0.001 0.000 1.064 220 N CA 0.004 53.054 53.050 0.001 0.000 0.952 220 N CB 0.860 39.347 38.487 0.001 0.000 1.093 220 N HN 0.614 nan 8.380 nan 0.000 0.490 221 I N 1.324 121.896 120.570 0.002 0.000 3.790 221 I HA 0.169 4.339 4.170 0.000 0.000 0.305 221 I C 0.042 176.160 176.117 0.002 0.000 1.253 221 I CA 0.075 61.376 61.300 0.002 0.000 1.355 221 I CB 0.338 38.340 38.000 0.003 0.000 1.137 221 I HN 0.476 nan 8.210 nan 0.000 0.435 222 C N 2.556 121.857 119.300 0.002 0.000 2.576 222 C HA 0.184 4.644 4.460 0.000 0.000 0.401 222 C C 0.572 175.563 174.990 0.002 0.000 1.314 222 C CA -1.114 57.905 59.018 0.002 0.000 1.855 222 C CB -0.959 26.782 27.740 0.002 0.000 2.537 222 C HN 0.467 nan 8.230 nan 0.000 0.578 223 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 54.001 54.000 0.001 0.000 0.868 223 D CB 0.000 40.801 40.800 0.001 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683