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 1g65_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 0.000 174.695 174.700 -0.008 0.000 1.109 1 T CA 0.000 62.100 62.100 0.000 0.000 1.349 1 T CB 0.000 68.880 68.868 0.020 0.000 0.612 2 T N 3.112 117.659 114.554 -0.010 0.000 3.186 2 T HA 0.639 4.988 4.350 -0.000 0.000 0.320 2 T C -0.559 174.142 174.700 0.001 0.000 0.955 2 T CA -0.655 61.438 62.100 -0.011 0.000 1.030 2 T CB 0.169 69.020 68.868 -0.029 0.000 1.013 2 T HN 0.728 nan 8.240 nan 0.000 0.454 3 I N 0.957 121.535 120.570 0.014 0.000 2.730 3 I HA 0.974 5.144 4.170 -0.000 0.000 0.298 3 I C -0.672 175.467 176.117 0.037 0.000 1.089 3 I CA -1.444 59.872 61.300 0.027 0.000 1.041 3 I CB 2.204 40.225 38.000 0.036 0.000 1.235 3 I HN 0.427 nan 8.210 nan 0.000 0.423 4 V N 1.051 120.995 119.914 0.050 0.000 3.159 4 V HA 1.050 5.169 4.120 -0.000 0.000 0.308 4 V C -0.410 175.730 176.094 0.077 0.000 1.190 4 V CA -0.333 62.007 62.300 0.065 0.000 1.037 4 V CB 1.474 33.347 31.823 0.083 0.000 1.060 4 V HN 1.203 nan 8.190 nan 0.000 0.437 5 G N 0.314 109.167 108.800 0.089 0.000 2.719 5 G HA2 0.672 4.631 3.960 -0.000 0.000 0.298 5 G HA3 0.672 4.631 3.960 -0.000 0.000 0.298 5 G C -1.669 173.317 174.900 0.144 0.000 1.433 5 G CA -0.626 44.534 45.100 0.099 0.000 1.034 5 G HN 1.269 nan 8.290 nan 0.000 0.517 6 V N 2.001 122.034 119.914 0.198 0.000 2.569 6 V HA 0.440 4.560 4.120 -0.000 0.000 0.301 6 V C 0.037 176.347 176.094 0.361 0.000 1.044 6 V CA -1.106 61.379 62.300 0.308 0.000 0.874 6 V CB 1.778 33.806 31.823 0.342 0.000 1.002 6 V HN 0.749 nan 8.190 nan 0.000 0.424 7 K N 3.790 124.417 120.400 0.377 0.000 2.218 7 K HA 0.619 4.939 4.320 -0.000 0.000 0.276 7 K C -0.715 176.163 176.600 0.464 0.000 1.022 7 K CA -0.238 56.230 56.287 0.302 0.000 0.946 7 K CB 0.910 33.534 32.500 0.206 0.000 1.000 7 K HN 0.621 nan 8.250 nan 0.000 0.468 8 F N 1.211 121.262 119.950 0.168 0.000 2.746 8 F HA 0.354 4.881 4.527 -0.000 0.000 0.378 8 F C 1.353 177.200 175.800 0.077 0.000 1.165 8 F CA -1.120 56.946 58.000 0.110 0.000 1.089 8 F CB -0.021 39.011 39.000 0.054 0.000 1.439 8 F HN 0.530 nan 8.300 nan 0.000 0.516 9 N N 0.404 119.242 118.700 0.229 0.000 2.094 9 N HA -0.227 4.513 4.740 -0.000 0.000 0.191 9 N C 0.200 175.678 175.510 -0.053 0.000 1.023 9 N CA 2.071 55.165 53.050 0.073 0.000 0.857 9 N CB -0.702 37.839 38.487 0.090 0.000 1.013 9 N HN 0.728 nan 8.380 nan 0.000 0.426 10 N N -0.383 118.228 118.700 -0.149 0.000 2.497 10 N HA 0.406 5.145 4.740 -0.000 0.000 0.284 10 N C -0.530 174.673 175.510 -0.511 0.000 1.459 10 N CA 0.253 53.179 53.050 -0.206 0.000 0.899 10 N CB 0.938 39.418 38.487 -0.011 0.000 1.316 10 N HN 0.537 nan 8.380 nan 0.000 0.500 11 G N -1.251 106.943 108.800 -1.010 0.000 2.452 11 G HA2 0.366 4.326 3.960 -0.000 0.000 0.224 11 G HA3 0.366 4.326 3.960 -0.000 0.000 0.224 11 G C -2.008 172.272 174.900 -1.034 0.000 1.208 11 G CA 0.067 44.543 45.100 -1.040 0.000 0.946 11 G HN 0.367 nan 8.290 nan 0.000 0.481 12 V N -0.950 118.644 119.914 -0.532 0.000 3.036 12 V HA 0.691 4.811 4.120 -0.000 0.000 0.288 12 V C -1.441 174.851 176.094 0.330 0.000 1.407 12 V CA 0.052 62.369 62.300 0.028 0.000 0.983 12 V CB 1.487 33.291 31.823 -0.030 0.000 1.128 12 V HN 1.949 nan 8.190 nan 0.000 0.439 13 V N 7.242 127.368 119.914 0.354 0.000 3.001 13 V HA 0.857 4.976 4.120 -0.000 0.000 0.314 13 V C -0.837 175.325 176.094 0.113 0.000 1.099 13 V CA -0.231 62.182 62.300 0.189 0.000 0.989 13 V CB 2.029 33.915 31.823 0.105 0.000 1.040 13 V HN 1.162 nan 8.190 nan 0.000 0.434 14 I N 2.672 123.272 120.570 0.050 0.000 2.994 14 I HA 1.029 5.199 4.170 -0.000 0.000 0.306 14 I C -0.645 175.489 176.117 0.027 0.000 1.195 14 I CA -0.793 60.541 61.300 0.057 0.000 1.001 14 I CB 1.895 39.940 38.000 0.075 0.000 1.244 14 I HN 0.950 nan 8.210 nan 0.000 0.437 15 A N 2.759 125.604 122.820 0.042 0.000 2.593 15 A HA 1.049 5.369 4.320 -0.000 0.000 0.290 15 A C -1.243 176.362 177.584 0.035 0.000 1.126 15 A CA -0.227 51.828 52.037 0.030 0.000 0.695 15 A CB 1.750 20.773 19.000 0.038 0.000 1.290 15 A HN 1.901 nan 8.150 nan 0.000 0.414 16 A N 0.278 123.112 122.820 0.023 0.000 2.597 16 A HA 0.636 4.956 4.320 -0.000 0.000 0.292 16 A C -1.005 176.576 177.584 -0.005 0.000 1.057 16 A CA -0.008 52.037 52.037 0.013 0.000 0.674 16 A CB 0.650 19.661 19.000 0.018 0.000 1.278 16 A HN 1.223 nan 8.150 nan 0.000 0.416 17 D N -0.441 119.946 120.400 -0.022 0.000 2.440 17 D HA 0.382 5.022 4.640 -0.000 0.000 0.269 17 D C 0.592 176.876 176.300 -0.025 0.000 1.249 17 D CA 0.623 54.596 54.000 -0.047 0.000 1.055 17 D CB 0.958 41.713 40.800 -0.075 0.000 1.104 17 D HN 0.870 nan 8.370 nan 0.000 0.561 18 T N -3.561 110.974 114.554 -0.032 0.000 3.393 18 T HA 0.183 4.533 4.350 -0.000 0.000 0.298 18 T C 0.309 175.006 174.700 -0.005 0.000 1.004 18 T CA -0.770 61.325 62.100 -0.008 0.000 0.956 18 T CB -0.091 68.774 68.868 -0.005 0.000 1.182 18 T HN 0.473 nan 8.240 nan 0.000 0.497 19 R N 1.761 122.254 120.500 -0.012 0.000 2.346 19 R HA 0.626 4.966 4.340 -0.000 0.000 0.311 19 R C -0.657 175.648 176.300 0.009 0.000 0.983 19 R CA -0.262 55.835 56.100 -0.006 0.000 0.880 19 R CB 1.050 31.338 30.300 -0.019 0.000 1.100 19 R HN 0.394 nan 8.270 nan 0.000 0.453 20 S N 1.881 117.590 115.700 0.016 0.000 2.513 20 S HA 0.568 5.038 4.470 -0.000 0.000 0.299 20 S C -0.667 173.945 174.600 0.019 0.000 1.087 20 S CA -0.655 57.559 58.200 0.023 0.000 1.012 20 S CB 2.003 65.222 63.200 0.031 0.000 1.044 20 S HN 0.687 nan 8.310 nan 0.000 0.485 21 T N -0.516 114.049 114.554 0.020 0.000 2.900 21 T HA 0.549 4.899 4.350 -0.000 0.000 0.295 21 T C -0.910 173.801 174.700 0.018 0.000 1.044 21 T CA -0.690 61.420 62.100 0.017 0.000 0.995 21 T CB 1.717 70.594 68.868 0.014 0.000 1.072 21 T HN 0.706 nan 8.240 nan 0.000 0.473 22 Q N 1.497 121.306 119.800 0.016 0.000 2.626 22 Q HA 0.502 4.842 4.340 -0.000 0.000 0.239 22 Q C 0.903 176.911 176.000 0.013 0.000 1.101 22 Q CA 0.441 56.253 55.803 0.015 0.000 0.918 22 Q CB -0.297 28.448 28.738 0.013 0.000 1.151 22 Q HN 1.329 nan 8.270 nan 0.000 0.531 23 G N 3.241 112.050 108.800 0.014 0.000 2.523 23 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.271 23 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.271 23 G C -1.875 173.033 174.900 0.012 0.000 1.146 23 G CA 0.026 45.133 45.100 0.013 0.000 0.961 23 G HN 0.587 nan 8.290 nan 0.000 0.549 24 P HA 0.377 nan 4.420 nan 0.000 0.268 24 P C 0.129 177.436 177.300 0.012 0.000 1.329 24 P CA 0.091 63.198 63.100 0.012 0.000 0.899 24 P CB 0.366 32.073 31.700 0.011 0.000 1.378 25 I N 0.790 121.367 120.570 0.012 0.000 2.392 25 I HA 0.158 4.328 4.170 -0.000 0.000 0.295 25 I C 0.510 176.635 176.117 0.012 0.000 0.985 25 I CA -1.204 60.103 61.300 0.012 0.000 1.221 25 I CB 2.021 40.027 38.000 0.011 0.000 1.366 25 I HN -0.319 nan 8.210 nan 0.000 0.467 26 V N 6.656 126.577 119.914 0.013 0.000 2.387 26 V HA 0.170 4.290 4.120 -0.000 0.000 0.260 26 V C 1.284 177.387 176.094 0.014 0.000 1.054 26 V CA 0.028 62.336 62.300 0.013 0.000 0.967 26 V CB 0.502 32.332 31.823 0.013 0.000 1.036 26 V HN 1.010 nan 8.190 nan 0.000 0.481 27 A N 4.048 126.877 122.820 0.015 0.000 1.840 27 A HA -0.009 4.310 4.320 -0.000 0.000 0.214 27 A C 1.036 178.631 177.584 0.019 0.000 1.198 27 A CA 1.033 53.080 52.037 0.017 0.000 0.608 27 A CB -0.032 18.979 19.000 0.018 0.000 0.839 27 A HN 0.679 nan 8.150 nan 0.000 0.443 28 D N -1.405 119.007 120.400 0.020 0.000 2.492 28 D HA 0.393 5.033 4.640 -0.000 0.000 0.248 28 D C 0.179 176.490 176.300 0.018 0.000 1.101 28 D CA -0.367 53.647 54.000 0.022 0.000 0.840 28 D CB 1.351 42.169 40.800 0.029 0.000 1.209 28 D HN 0.122 nan 8.370 nan 0.000 0.524 29 K N 1.806 122.216 120.400 0.017 0.000 2.486 29 K HA 0.049 4.369 4.320 -0.000 0.000 0.194 29 K C 0.421 177.027 176.600 0.009 0.000 1.033 29 K CA 0.291 56.585 56.287 0.011 0.000 1.004 29 K CB 0.174 32.682 32.500 0.013 0.000 0.798 29 K HN 0.330 nan 8.250 nan 0.000 0.495 30 N N 0.743 119.454 118.700 0.018 0.000 2.679 30 N HA 0.032 4.772 4.740 -0.000 0.000 0.240 30 N C -0.794 174.737 175.510 0.036 0.000 1.537 30 N CA -0.459 52.603 53.050 0.021 0.000 0.793 30 N CB 0.279 38.779 38.487 0.021 0.000 1.391 30 N HN 0.136 nan 8.380 nan 0.000 0.524 31 C N 0.020 119.343 119.300 0.039 0.000 2.403 31 C HA 0.889 5.349 4.460 -0.000 0.000 0.361 31 C C 1.052 176.083 174.990 0.069 0.000 1.274 31 C CA -0.558 58.495 59.018 0.058 0.000 2.433 31 C CB 0.356 28.131 27.740 0.059 0.000 2.323 31 C HN 0.490 nan 8.230 nan 0.000 0.614 32 A N 1.442 124.320 122.820 0.097 0.000 2.253 32 A HA 0.502 4.822 4.320 -0.000 0.000 0.316 32 A C 0.694 178.304 177.584 0.043 0.000 1.327 32 A CA -0.578 51.526 52.037 0.111 0.000 0.917 32 A CB 0.092 19.198 19.000 0.176 0.000 1.162 32 A HN 0.965 nan 8.150 nan 0.000 0.535 33 K N 1.604 121.991 120.400 -0.021 0.000 2.367 33 K HA 0.158 4.478 4.320 -0.000 0.000 0.194 33 K C -0.443 175.917 176.600 -0.400 0.000 1.027 33 K CA 0.000 56.199 56.287 -0.147 0.000 1.075 33 K CB 0.109 32.593 32.500 -0.027 0.000 0.845 33 K HN 0.449 nan 8.250 nan 0.000 0.529 34 L N 2.162 123.250 121.223 -0.225 0.000 2.276 34 L HA 0.203 4.543 4.340 -0.000 0.000 0.286 34 L C -0.300 176.457 176.870 -0.189 0.000 1.061 34 L CA -0.148 54.654 54.840 -0.064 0.000 0.807 34 L CB 0.559 42.806 42.059 0.314 0.000 1.177 34 L HN 0.118 nan 8.230 nan 0.000 0.429 35 H N 3.159 122.338 119.070 0.181 0.000 2.529 35 H HA 0.349 4.905 4.556 -0.000 0.000 0.348 35 H C -0.339 174.766 175.328 -0.372 0.000 1.079 35 H CA -0.708 55.299 56.048 -0.068 0.000 1.198 35 H CB 1.878 31.603 29.762 -0.063 0.000 1.521 35 H HN 0.438 nan 8.280 nan 0.000 0.514 36 R N 3.638 123.686 120.500 -0.753 0.000 2.248 36 R HA 0.181 4.521 4.340 -0.000 0.000 0.328 36 R C 0.389 176.314 176.300 -0.625 0.000 1.067 36 R CA -0.119 55.166 56.100 -1.359 0.000 0.924 36 R CB 0.073 29.536 30.300 -1.395 0.000 1.013 36 R HN 0.647 nan 8.270 nan 0.000 0.454 37 I N 1.825 122.110 120.570 -0.475 0.000 2.494 37 I HA -0.078 4.092 4.170 -0.000 0.000 0.250 37 I C 0.745 176.730 176.117 -0.220 0.000 1.112 37 I CA 0.761 61.915 61.300 -0.243 0.000 1.438 37 I CB 0.125 38.049 38.000 -0.127 0.000 1.111 37 I HN 0.674 nan 8.210 nan 0.000 0.431 38 S N -1.311 114.247 115.700 -0.237 0.000 2.671 38 S HA 0.397 4.867 4.470 -0.000 0.000 0.277 38 S C -2.347 172.167 174.600 -0.144 0.000 1.165 38 S CA -1.083 57.033 58.200 -0.139 0.000 0.822 38 S CB 1.424 64.595 63.200 -0.049 0.000 1.150 38 S HN -0.281 nan 8.310 nan 0.000 0.479 39 P HA -0.034 nan 4.420 nan 0.000 0.216 39 P C 0.345 177.781 177.300 0.225 0.000 1.153 39 P CA 1.534 64.674 63.100 0.065 0.000 0.858 39 P CB 0.008 31.752 31.700 0.073 0.000 0.789 40 K N -1.412 119.101 120.400 0.187 0.000 2.537 40 K HA 0.292 4.612 4.320 -0.000 0.000 0.206 40 K C -0.071 176.707 176.600 0.297 0.000 1.041 40 K CA -0.052 56.398 56.287 0.271 0.000 1.090 40 K CB 0.548 33.151 32.500 0.171 0.000 0.833 40 K HN 0.153 nan 8.250 nan 0.000 0.493 41 I N 1.010 121.733 120.570 0.255 0.000 2.468 41 I HA 0.320 4.490 4.170 -0.000 0.000 0.284 41 I C -1.294 174.926 176.117 0.172 0.000 1.038 41 I CA -0.805 60.626 61.300 0.218 0.000 1.083 41 I CB 0.964 39.016 38.000 0.087 0.000 1.223 41 I HN -0.030 nan 8.210 nan 0.000 0.443 42 W N 5.254 126.582 121.300 0.046 0.000 2.799 42 W HA 0.650 5.310 4.660 -0.000 0.000 0.349 42 W C -0.428 176.126 176.519 0.058 0.000 1.100 42 W CA -0.679 56.690 57.345 0.041 0.000 1.174 42 W CB 1.524 31.001 29.460 0.029 0.000 1.427 42 W HN 0.300 nan 8.180 nan 0.000 0.547 43 C N 2.042 121.515 119.300 0.289 0.000 2.547 43 C HA 0.893 5.353 4.460 -0.000 0.000 0.313 43 C C -0.194 174.903 174.990 0.179 0.000 1.191 43 C CA -0.479 58.663 59.018 0.207 0.000 1.474 43 C CB -0.021 27.820 27.740 0.168 0.000 2.081 43 C HN 0.706 nan 8.230 nan 0.000 0.476 44 A N 3.133 126.034 122.820 0.135 0.000 2.304 44 A HA 0.857 5.177 4.320 -0.000 0.000 0.323 44 A C 0.019 177.661 177.584 0.097 0.000 1.195 44 A CA -0.056 52.028 52.037 0.078 0.000 0.826 44 A CB 0.770 19.815 19.000 0.073 0.000 1.184 44 A HN 1.338 nan 8.150 nan 0.000 0.496 45 G N 0.035 108.891 108.800 0.094 0.000 2.524 45 G HA2 0.794 4.754 3.960 -0.000 0.000 0.310 45 G HA3 0.794 4.754 3.960 -0.000 0.000 0.310 45 G C -0.662 174.313 174.900 0.124 0.000 1.279 45 G CA 0.054 45.240 45.100 0.143 0.000 0.974 45 G HN 1.594 nan 8.290 nan 0.000 0.484 46 A N -0.121 122.784 122.820 0.142 0.000 2.556 46 A HA 1.072 5.392 4.320 -0.000 0.000 0.294 46 A C 0.352 178.068 177.584 0.220 0.000 1.091 46 A CA 0.311 52.427 52.037 0.131 0.000 0.704 46 A CB 1.579 20.626 19.000 0.077 0.000 1.300 46 A HN 2.594 nan 8.150 nan 0.000 0.406 47 G N -0.620 108.292 108.800 0.186 0.000 2.250 47 G HA2 0.297 4.257 3.960 -0.000 0.000 0.196 47 G HA3 0.297 4.257 3.960 -0.000 0.000 0.196 47 G C -0.240 174.749 174.900 0.148 0.000 1.308 47 G CA -0.084 45.178 45.100 0.271 0.000 1.207 47 G HN 1.375 nan 8.290 nan 0.000 0.505 48 T N 2.168 116.795 114.554 0.121 0.000 2.769 48 T HA 0.495 4.845 4.350 -0.000 0.000 0.293 48 T C 1.765 176.497 174.700 0.054 0.000 0.931 48 T CA 1.061 63.201 62.100 0.067 0.000 1.139 48 T CB 1.136 70.026 68.868 0.036 0.000 0.881 48 T HN 1.578 nan 8.240 nan 0.000 0.532 49 A N 4.365 127.217 122.820 0.053 0.000 1.869 49 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 49 A C 2.570 180.173 177.584 0.031 0.000 1.203 49 A CA 2.140 54.210 52.037 0.055 0.000 0.638 49 A CB -1.248 17.782 19.000 0.049 0.000 0.831 49 A HN 0.944 nan 8.150 nan 0.000 0.450 50 A N -0.837 121.988 122.820 0.008 0.000 1.972 50 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 50 A C 1.774 179.336 177.584 -0.037 0.000 1.169 50 A CA 1.999 54.025 52.037 -0.018 0.000 0.635 50 A CB -0.611 18.376 19.000 -0.022 0.000 0.810 50 A HN 0.517 nan 8.150 nan 0.000 0.446 51 D N -0.317 120.065 120.400 -0.031 0.000 2.117 51 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 51 D C 2.416 178.689 176.300 -0.045 0.000 0.982 51 D CA 2.169 56.139 54.000 -0.049 0.000 0.828 51 D CB -0.697 40.069 40.800 -0.056 0.000 0.967 51 D HN 0.615 nan 8.370 nan 0.000 0.464 52 T N -0.908 113.638 114.554 -0.014 0.000 2.720 52 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 52 T C 1.907 176.529 174.700 -0.131 0.000 1.037 52 T CA 1.568 63.667 62.100 -0.001 0.000 1.144 52 T CB -0.218 68.718 68.868 0.113 0.000 0.864 52 T HN 0.025 nan 8.240 nan 0.000 0.444 53 E N 1.784 121.876 120.200 -0.181 0.000 2.072 53 E HA 0.130 4.480 4.350 -0.000 0.000 0.190 53 E C 2.360 178.822 176.600 -0.229 0.000 0.982 53 E CA 1.135 57.327 56.400 -0.346 0.000 0.803 53 E CB -0.771 28.801 29.700 -0.214 0.000 0.755 53 E HN 0.602 nan 8.360 nan 0.000 0.453 54 A N 0.296 123.035 122.820 -0.135 0.000 1.858 54 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 54 A C 2.494 180.021 177.584 -0.095 0.000 1.190 54 A CA 1.604 53.580 52.037 -0.101 0.000 0.617 54 A CB -1.081 17.876 19.000 -0.071 0.000 0.827 54 A HN 0.263 nan 8.150 nan 0.000 0.443 55 V N -0.556 119.319 119.914 -0.065 0.000 2.626 55 V HA -0.164 3.956 4.120 -0.000 0.000 0.252 55 V C 2.541 178.581 176.094 -0.090 0.000 1.067 55 V CA 2.741 65.020 62.300 -0.034 0.000 1.081 55 V CB -0.633 31.223 31.823 0.055 0.000 0.686 55 V HN 0.635 nan 8.190 nan 0.000 0.468 56 T N -0.845 113.632 114.554 -0.129 0.000 2.812 56 T HA -0.147 4.203 4.350 -0.000 0.000 0.264 56 T C 1.818 176.421 174.700 -0.161 0.000 1.042 56 T CA 1.602 63.612 62.100 -0.149 0.000 1.140 56 T CB -0.068 68.653 68.868 -0.245 0.000 0.870 56 T HN 0.562 nan 8.240 nan 0.000 0.445 57 Q N 0.144 119.838 119.800 -0.177 0.000 2.020 57 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 57 Q C 2.372 178.295 176.000 -0.129 0.000 0.982 57 Q CA 1.234 56.948 55.803 -0.149 0.000 0.838 57 Q CB -0.386 28.271 28.738 -0.134 0.000 0.899 57 Q HN 0.328 nan 8.270 nan 0.000 0.423 58 L N 0.760 121.904 121.223 -0.132 0.000 1.971 58 L HA -0.246 4.094 4.340 -0.000 0.000 0.215 58 L C 2.087 178.866 176.870 -0.153 0.000 1.072 58 L CA 1.761 56.514 54.840 -0.145 0.000 0.758 58 L CB -0.527 41.416 42.059 -0.193 0.000 0.889 58 L HN 0.155 nan 8.230 nan 0.000 0.433 59 I N 0.131 120.603 120.570 -0.164 0.000 2.361 59 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 59 I C 2.460 178.508 176.117 -0.116 0.000 1.133 59 I CA 1.478 62.692 61.300 -0.144 0.000 1.413 59 I CB -1.308 36.615 38.000 -0.128 0.000 1.073 59 I HN 0.382 nan 8.210 nan 0.000 0.424 60 G N -1.026 107.704 108.800 -0.116 0.000 2.418 60 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 60 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 60 G C 1.783 176.627 174.900 -0.093 0.000 1.158 60 G CA 1.050 46.082 45.100 -0.112 0.000 0.771 60 G HN 0.445 nan 8.290 nan 0.000 0.545 61 S N 1.218 116.863 115.700 -0.091 0.000 2.349 61 S HA -0.182 4.288 4.470 -0.000 0.000 0.216 61 S C 2.321 176.886 174.600 -0.058 0.000 1.033 61 S CA 1.692 59.850 58.200 -0.071 0.000 1.021 61 S CB -0.535 62.621 63.200 -0.073 0.000 0.968 61 S HN 0.349 nan 8.310 nan 0.000 0.426 62 N N 1.521 120.178 118.700 -0.072 0.000 2.334 62 N HA -0.063 4.677 4.740 -0.000 0.000 0.187 62 N C 1.681 177.167 175.510 -0.040 0.000 1.016 62 N CA 1.078 54.091 53.050 -0.062 0.000 0.879 62 N CB -0.488 37.944 38.487 -0.092 0.000 0.965 62 N HN 0.425 nan 8.380 nan 0.000 0.438 63 I N 1.162 121.701 120.570 -0.052 0.000 2.333 63 I HA -0.142 4.028 4.170 -0.000 0.000 0.246 63 I C 2.344 178.475 176.117 0.024 0.000 1.106 63 I CA 0.760 62.043 61.300 -0.028 0.000 1.411 63 I CB -0.823 37.144 38.000 -0.055 0.000 1.082 63 I HN 0.237 nan 8.210 nan 0.000 0.420 64 E N 1.183 121.381 120.200 -0.004 0.000 2.058 64 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 64 E C 2.352 178.973 176.600 0.034 0.000 0.997 64 E CA 1.280 57.683 56.400 0.006 0.000 0.801 64 E CB -0.036 29.654 29.700 -0.018 0.000 0.746 64 E HN 0.428 nan 8.360 nan 0.000 0.450 65 L N 0.058 121.302 121.223 0.035 0.000 2.201 65 L HA -0.154 4.185 4.340 -0.000 0.000 0.212 65 L C 2.784 179.713 176.870 0.099 0.000 1.105 65 L CA 1.004 55.877 54.840 0.054 0.000 0.775 65 L CB -0.642 41.434 42.059 0.028 0.000 0.913 65 L HN 0.342 nan 8.230 nan 0.000 0.440 66 H N -0.716 118.347 119.070 -0.012 0.000 2.403 66 H HA -0.109 4.447 4.556 -0.000 0.000 0.298 66 H C 2.426 177.785 175.328 0.051 0.000 1.059 66 H CA 1.404 57.447 56.048 -0.009 0.000 1.363 66 H CB 0.521 30.255 29.762 -0.047 0.000 1.410 66 H HN 0.215 nan 8.280 nan 0.000 0.528 67 S N 0.142 115.910 115.700 0.114 0.000 2.343 67 S HA -0.122 4.348 4.470 -0.000 0.000 0.219 67 S C 2.242 176.858 174.600 0.027 0.000 1.033 67 S CA 1.055 59.290 58.200 0.058 0.000 1.014 67 S CB -0.294 62.943 63.200 0.060 0.000 0.915 67 S HN 0.244 nan 8.310 nan 0.000 0.435 68 L N 0.691 121.939 121.223 0.041 0.000 2.013 68 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 68 L C 2.199 179.095 176.870 0.042 0.000 1.073 68 L CA 1.935 56.795 54.840 0.033 0.000 0.753 68 L CB -1.560 40.523 42.059 0.039 0.000 0.890 68 L HN 0.531 nan 8.230 nan 0.000 0.432 69 Y N 0.324 120.576 120.300 -0.081 0.000 2.293 69 Y HA -0.210 4.340 4.550 -0.000 0.000 0.291 69 Y C 2.439 178.256 175.900 -0.138 0.000 1.137 69 Y CA 1.868 59.906 58.100 -0.103 0.000 1.202 69 Y CB -0.123 38.271 38.460 -0.110 0.000 0.990 69 Y HN 0.376 nan 8.280 nan 0.000 0.537 70 T N -4.626 109.947 114.554 0.032 0.000 3.040 70 T HA 0.168 4.518 4.350 -0.000 0.000 0.250 70 T C 0.838 175.510 174.700 -0.047 0.000 1.058 70 T CA 0.447 62.523 62.100 -0.040 0.000 0.988 70 T CB -0.323 68.453 68.868 -0.153 0.000 0.993 70 T HN 0.173 nan 8.240 nan 0.000 0.519 71 S N 0.844 116.522 115.700 -0.036 0.000 3.635 71 S HA -0.158 4.312 4.470 -0.000 0.000 0.328 71 S C 0.099 174.694 174.600 -0.009 0.000 1.135 71 S CA 0.524 58.709 58.200 -0.025 0.000 0.942 71 S CB -1.393 61.784 63.200 -0.038 0.000 0.930 71 S HN 0.773 nan 8.310 nan 0.000 0.512 72 R N 0.327 120.827 120.500 -0.001 0.000 2.795 72 R HA 0.431 4.771 4.340 -0.000 0.000 0.275 72 R C -0.504 175.819 176.300 0.037 0.000 0.981 72 R CA -0.974 55.138 56.100 0.019 0.000 0.917 72 R CB 1.197 31.511 30.300 0.023 0.000 1.202 72 R HN 0.209 nan 8.270 nan 0.000 0.469 73 E N 2.458 122.684 120.200 0.043 0.000 2.373 73 E HA 0.126 4.476 4.350 -0.000 0.000 0.267 73 E C -2.114 174.526 176.600 0.066 0.000 1.032 73 E CA -1.543 54.888 56.400 0.052 0.000 0.889 73 E CB 0.507 30.238 29.700 0.051 0.000 0.984 73 E HN 0.224 nan 8.360 nan 0.000 0.425 74 P HA 0.039 nan 4.420 nan 0.000 0.269 74 P C -0.597 176.732 177.300 0.049 0.000 1.209 74 P CA 0.325 63.465 63.100 0.068 0.000 0.776 74 P CB 0.569 32.294 31.700 0.042 0.000 0.876 75 R N 1.326 121.841 120.500 0.024 0.000 2.589 75 R HA 0.291 4.631 4.340 -0.000 0.000 0.293 75 R C 1.055 177.328 176.300 -0.045 0.000 0.963 75 R CA -0.890 55.203 56.100 -0.011 0.000 0.905 75 R CB 1.221 31.506 30.300 -0.026 0.000 1.144 75 R HN 0.154 nan 8.270 nan 0.000 0.459 76 V N 2.126 122.006 119.914 -0.056 0.000 2.392 76 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 76 V C 2.283 178.338 176.094 -0.065 0.000 1.059 76 V CA 2.117 64.420 62.300 0.005 0.000 1.051 76 V CB -0.586 31.319 31.823 0.137 0.000 0.658 76 V HN 0.777 nan 8.190 nan 0.000 0.455 77 V N -2.238 117.579 119.914 -0.162 0.000 2.867 77 V HA -0.160 3.960 4.120 -0.000 0.000 0.260 77 V C 2.131 178.102 176.094 -0.204 0.000 1.099 77 V CA 2.096 64.251 62.300 -0.243 0.000 1.122 77 V CB -0.808 30.895 31.823 -0.201 0.000 0.708 77 V HN 0.469 nan 8.190 nan 0.000 0.490 78 S N 1.092 116.698 115.700 -0.157 0.000 2.348 78 S HA 0.144 4.614 4.470 -0.000 0.000 0.219 78 S C 2.322 176.823 174.600 -0.165 0.000 1.033 78 S CA 1.303 59.397 58.200 -0.177 0.000 0.974 78 S CB -0.505 62.572 63.200 -0.205 0.000 0.868 78 S HN 0.851 nan 8.310 nan 0.000 0.459 79 A N 1.614 124.360 122.820 -0.123 0.000 1.908 79 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 79 A C 2.144 179.666 177.584 -0.102 0.000 1.181 79 A CA 1.539 53.520 52.037 -0.094 0.000 0.627 79 A CB -0.843 18.131 19.000 -0.044 0.000 0.818 79 A HN 0.411 nan 8.150 nan 0.000 0.445 80 L N -0.621 120.517 121.223 -0.142 0.000 1.989 80 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 80 L C 2.553 179.309 176.870 -0.190 0.000 1.071 80 L CA 2.775 57.486 54.840 -0.215 0.000 0.749 80 L CB -0.602 41.162 42.059 -0.491 0.000 0.890 80 L HN 0.483 nan 8.230 nan 0.000 0.431 81 Q N -1.106 118.576 119.800 -0.197 0.000 2.167 81 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 81 Q C 2.078 178.012 176.000 -0.111 0.000 0.970 81 Q CA 2.054 57.762 55.803 -0.158 0.000 0.855 81 Q CB -0.138 28.504 28.738 -0.159 0.000 0.911 81 Q HN 0.585 nan 8.270 nan 0.000 0.438 82 M N -0.937 118.596 119.600 -0.111 0.000 2.123 82 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 82 M C 1.924 178.208 176.300 -0.026 0.000 1.069 82 M CA 1.103 56.353 55.300 -0.084 0.000 1.133 82 M CB -0.219 32.309 32.600 -0.119 0.000 1.356 82 M HN 0.213 nan 8.290 nan 0.000 0.415 83 L N 0.586 121.792 121.223 -0.029 0.000 1.970 83 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 83 L C 2.614 179.522 176.870 0.063 0.000 1.071 83 L CA 1.812 56.666 54.840 0.024 0.000 0.751 83 L CB -0.848 41.211 42.059 0.000 0.000 0.889 83 L HN 0.310 nan 8.230 nan 0.000 0.432 84 K N 0.267 120.675 120.400 0.014 0.000 2.034 84 K HA -0.289 4.031 4.320 -0.000 0.000 0.214 84 K C 2.015 178.661 176.600 0.075 0.000 1.051 84 K CA 2.119 58.423 56.287 0.029 0.000 0.931 84 K CB -0.350 32.130 32.500 -0.034 0.000 0.715 84 K HN 0.318 nan 8.250 nan 0.000 0.446 85 Q N -0.963 118.862 119.800 0.042 0.000 2.167 85 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 85 Q C 2.120 178.210 176.000 0.150 0.000 0.970 85 Q CA 1.617 57.459 55.803 0.066 0.000 0.855 85 Q CB -0.191 28.546 28.738 -0.002 0.000 0.911 85 Q HN 0.558 nan 8.270 nan 0.000 0.438 86 H N 0.816 119.911 119.070 0.041 0.000 2.276 86 H HA -0.050 4.506 4.556 -0.000 0.000 0.301 86 H C 1.822 177.230 175.328 0.134 0.000 1.073 86 H CA 1.544 57.636 56.048 0.074 0.000 1.311 86 H CB -0.262 29.543 29.762 0.072 0.000 1.379 86 H HN 0.090 nan 8.280 nan 0.000 0.494 87 L N -0.842 120.455 121.223 0.122 0.000 2.013 87 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 87 L C 2.396 179.279 176.870 0.022 0.000 1.073 87 L CA 1.706 56.560 54.840 0.023 0.000 0.753 87 L CB -0.679 41.397 42.059 0.027 0.000 0.890 87 L HN 0.271 nan 8.230 nan 0.000 0.432 88 F N 0.998 120.917 119.950 -0.053 0.000 2.161 88 F HA -0.284 4.243 4.527 -0.000 0.000 0.300 88 F C 2.637 178.371 175.800 -0.110 0.000 1.089 88 F CA 1.893 59.855 58.000 -0.064 0.000 1.282 88 F CB -0.148 38.828 39.000 -0.040 0.000 1.010 88 F HN -0.083 nan 8.300 nan 0.000 0.485 89 K N -0.796 119.591 120.400 -0.021 0.000 2.103 89 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 89 K C 1.440 177.760 176.600 -0.466 0.000 1.048 89 K CA 1.666 57.805 56.287 -0.246 0.000 0.930 89 K CB -0.483 31.824 32.500 -0.321 0.000 0.716 89 K HN 0.347 nan 8.250 nan 0.000 0.444 90 Y N 2.211 122.366 120.300 -0.241 0.000 2.477 90 Y HA 0.045 4.595 4.550 -0.000 0.000 0.303 90 Y C 0.315 176.082 175.900 -0.222 0.000 1.202 90 Y CA -0.066 57.906 58.100 -0.213 0.000 1.282 90 Y CB -0.302 38.007 38.460 -0.252 0.000 1.071 90 Y HN 0.111 nan 8.280 nan 0.000 0.510 94 H N 0.459 119.403 119.070 -0.211 0.000 2.524 94 H HA 0.200 4.756 4.556 -0.000 0.000 0.282 94 H C 0.809 176.030 175.328 -0.179 0.000 1.016 94 H CA 0.562 56.523 56.048 -0.145 0.000 1.270 94 H CB 0.684 30.387 29.762 -0.099 0.000 1.394 94 H HN 0.266 nan 8.280 nan 0.000 0.568 95 I N 1.906 122.392 120.570 -0.140 0.000 2.282 95 I HA 0.094 4.264 4.170 -0.000 0.000 0.290 95 I C 0.857 176.864 176.117 -0.183 0.000 1.090 95 I CA -0.359 60.829 61.300 -0.187 0.000 1.231 95 I CB 1.135 38.987 38.000 -0.248 0.000 1.434 95 I HN 0.023 nan 8.210 nan 0.000 0.487 96 G N 5.931 114.655 108.800 -0.127 0.000 3.090 96 G HA2 0.360 4.320 3.960 -0.000 0.000 0.259 96 G HA3 0.360 4.320 3.960 -0.000 0.000 0.259 96 G C 0.342 175.142 174.900 -0.167 0.000 0.797 96 G CA -0.195 44.830 45.100 -0.124 0.000 2.032 96 G HN 0.688 nan 8.290 nan 0.000 0.614 97 A N 1.440 124.064 122.820 -0.326 0.000 2.288 97 A HA 0.756 5.076 4.320 -0.000 0.000 0.320 97 A C -1.324 175.982 177.584 -0.464 0.000 1.217 97 A CA -0.661 51.239 52.037 -0.228 0.000 0.840 97 A CB 0.983 19.913 19.000 -0.116 0.000 1.179 97 A HN 0.440 nan 8.150 nan 0.000 0.504 98 Y N 2.082 122.379 120.300 -0.006 0.000 2.331 98 Y HA 0.617 5.167 4.550 -0.000 0.000 0.334 98 Y C -0.365 175.503 175.900 -0.053 0.000 0.960 98 Y CA -0.478 57.579 58.100 -0.073 0.000 1.130 98 Y CB 1.771 40.181 38.460 -0.083 0.000 1.164 98 Y HN 0.585 nan 8.280 nan 0.000 0.458 99 L N 3.957 125.200 121.223 0.033 0.000 2.393 99 L HA 0.663 5.003 4.340 -0.000 0.000 0.260 99 L C -0.995 175.906 176.870 0.051 0.000 1.002 99 L CA -0.827 54.048 54.840 0.058 0.000 0.818 99 L CB 2.691 44.791 42.059 0.069 0.000 1.369 99 L HN 0.450 nan 8.230 nan 0.000 0.412 100 I N 2.193 122.810 120.570 0.078 0.000 2.390 100 I HA 0.387 4.556 4.170 -0.000 0.000 0.283 100 I C -0.800 175.392 176.117 0.125 0.000 1.016 100 I CA -0.662 60.691 61.300 0.089 0.000 1.151 100 I CB 1.894 39.937 38.000 0.071 0.000 1.293 100 I HN 0.280 nan 8.210 nan 0.000 0.458 101 V N 7.098 127.108 119.914 0.159 0.000 2.370 101 V HA 0.889 5.009 4.120 -0.000 0.000 0.283 101 V C -0.135 176.083 176.094 0.208 0.000 1.023 101 V CA 0.049 62.461 62.300 0.187 0.000 0.857 101 V CB 1.241 33.171 31.823 0.179 0.000 0.985 101 V HN 0.796 nan 8.190 nan 0.000 0.443 102 A N 4.643 127.574 122.820 0.184 0.000 2.569 102 A HA 1.088 5.408 4.320 -0.000 0.000 0.290 102 A C -0.055 177.642 177.584 0.188 0.000 1.136 102 A CA -0.159 51.965 52.037 0.146 0.000 0.710 102 A CB 1.925 20.980 19.000 0.093 0.000 1.303 102 A HN 2.166 nan 8.150 nan 0.000 0.413 103 G N -1.656 107.237 108.800 0.155 0.000 2.336 103 G HA2 0.612 4.572 3.960 -0.000 0.000 0.300 103 G HA3 0.612 4.572 3.960 -0.000 0.000 0.300 103 G C -0.951 174.038 174.900 0.149 0.000 1.375 103 G CA 0.218 45.424 45.100 0.176 0.000 0.885 103 G HN 2.051 nan 8.290 nan 0.000 0.599 104 V N -2.249 117.747 119.914 0.136 0.000 2.994 104 V HA 0.813 4.933 4.120 -0.000 0.000 0.318 104 V C -1.636 174.536 176.094 0.130 0.000 1.085 104 V CA -1.849 60.521 62.300 0.117 0.000 0.998 104 V CB 1.703 33.562 31.823 0.060 0.000 1.063 104 V HN 0.490 nan 8.190 nan 0.000 0.447 105 P HA -0.035 nan 4.420 nan 0.000 0.222 105 P C 1.248 178.598 177.300 0.084 0.000 1.147 105 P CA 1.701 64.844 63.100 0.071 0.000 0.790 105 P CB 0.034 31.769 31.700 0.060 0.000 0.780 106 T N -5.403 109.229 114.554 0.130 0.000 3.086 106 T HA 0.511 4.861 4.350 -0.000 0.000 0.250 106 T C 0.923 175.719 174.700 0.159 0.000 1.074 106 T CA 0.229 62.424 62.100 0.159 0.000 0.988 106 T CB 0.189 69.176 68.868 0.199 0.000 0.988 106 T HN 0.239 nan 8.240 nan 0.000 0.530 107 G N 1.478 110.351 108.800 0.121 0.000 2.270 107 G HA2 0.288 4.248 3.960 -0.000 0.000 0.268 107 G HA3 0.288 4.248 3.960 -0.000 0.000 0.268 107 G C -0.939 173.905 174.900 -0.093 0.000 1.312 107 G CA -0.449 44.629 45.100 -0.037 0.000 1.050 107 G HN 0.990 nan 8.290 nan 0.000 0.474 108 S N -0.171 115.345 115.700 -0.306 0.000 2.509 108 S HA 0.855 5.325 4.470 -0.000 0.000 0.297 108 S C -0.619 173.637 174.600 -0.574 0.000 1.118 108 S CA -0.632 57.404 58.200 -0.274 0.000 1.074 108 S CB 1.700 64.737 63.200 -0.272 0.000 1.038 108 S HN 0.870 nan 8.310 nan 0.000 0.498 109 H N 0.862 119.834 119.070 -0.164 0.000 2.895 109 H HA 0.663 5.219 4.556 -0.000 0.000 0.373 109 H C -1.576 173.487 175.328 -0.442 0.000 1.174 109 H CA -0.812 55.026 56.048 -0.350 0.000 1.144 109 H CB 1.959 31.573 29.762 -0.246 0.000 1.793 109 H HN 0.529 nan 8.280 nan 0.000 0.551 110 L N 2.814 123.633 121.223 -0.674 0.000 2.528 110 L HA 0.440 4.780 4.340 -0.000 0.000 0.267 110 L C -1.932 174.523 176.870 -0.692 0.000 0.961 110 L CA -0.298 54.251 54.840 -0.485 0.000 0.866 110 L CB 0.794 42.682 42.059 -0.285 0.000 1.248 110 L HN 0.414 nan 8.230 nan 0.000 0.404 111 F N 1.277 121.232 119.950 0.010 0.000 2.675 111 F HA 0.845 5.372 4.527 -0.000 0.000 0.324 111 F C 0.036 175.839 175.800 0.006 0.000 1.106 111 F CA -0.605 57.395 58.000 -0.001 0.000 0.970 111 F CB 2.280 41.285 39.000 0.009 0.000 1.385 111 F HN 0.415 nan 8.300 nan 0.000 0.489 112 S N 0.810 116.658 115.700 0.246 0.000 2.541 112 S HA 0.882 5.352 4.470 -0.000 0.000 0.280 112 S C -1.394 173.280 174.600 0.123 0.000 1.112 112 S CA -0.667 57.611 58.200 0.129 0.000 0.925 112 S CB 1.503 64.752 63.200 0.081 0.000 1.067 112 S HN 0.546 nan 8.310 nan 0.000 0.479 113 I N 3.032 123.631 120.570 0.049 0.000 2.498 113 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 113 I C -0.346 175.750 176.117 -0.035 0.000 1.032 113 I CA -0.699 60.635 61.300 0.057 0.000 1.073 113 I CB 1.874 39.894 38.000 0.034 0.000 1.251 113 I HN 0.655 nan 8.210 nan 0.000 0.426 114 H N 3.681 122.805 119.070 0.090 0.000 2.479 114 H HA 0.291 4.847 4.556 -0.000 0.000 0.335 114 H C 0.774 176.044 175.328 -0.096 0.000 1.142 114 H CA -0.398 55.712 56.048 0.103 0.000 1.234 114 H CB 2.331 32.227 29.762 0.223 0.000 1.503 114 H HN 0.817 nan 8.280 nan 0.000 0.510 115 A N 2.113 124.696 122.820 -0.394 0.000 2.148 115 A HA -0.209 4.111 4.320 -0.000 0.000 0.222 115 A C 1.373 178.864 177.584 -0.156 0.000 1.161 115 A CA 1.453 53.259 52.037 -0.385 0.000 0.662 115 A CB -0.625 17.972 19.000 -0.673 0.000 0.799 115 A HN 0.729 nan 8.150 nan 0.000 0.466 116 H N -1.710 117.342 119.070 -0.029 0.000 2.551 116 H HA 0.251 4.807 4.556 -0.000 0.000 0.271 116 H C 1.422 176.817 175.328 0.112 0.000 0.984 116 H CA 0.527 56.573 56.048 -0.003 0.000 1.164 116 H CB 0.261 30.032 29.762 0.015 0.000 1.437 116 H HN 0.657 nan 8.280 nan 0.000 0.550 117 G N 2.063 110.988 108.800 0.207 0.000 2.203 117 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.231 117 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.231 117 G C 0.059 175.069 174.900 0.183 0.000 1.058 117 G CA 0.387 45.615 45.100 0.214 0.000 0.781 117 G HN 0.461 nan 8.290 nan 0.000 0.496 118 S N -0.557 115.250 115.700 0.180 0.000 2.549 118 S HA 0.902 5.372 4.470 -0.000 0.000 0.297 118 S C 0.008 174.689 174.600 0.136 0.000 1.115 118 S CA 0.344 58.617 58.200 0.121 0.000 1.059 118 S CB 2.614 65.868 63.200 0.090 0.000 1.046 118 S HN 1.481 nan 8.310 nan 0.000 0.506 119 T N -0.467 114.133 114.554 0.077 0.000 2.916 119 T HA 0.739 5.088 4.350 -0.000 0.000 0.292 119 T C -1.454 173.303 174.700 0.095 0.000 1.055 119 T CA -0.740 61.408 62.100 0.080 0.000 1.009 119 T CB 1.727 70.578 68.868 -0.029 0.000 1.118 119 T HN 0.598 nan 8.240 nan 0.000 0.497 120 D N -0.138 120.348 120.400 0.144 0.000 2.552 120 D HA 0.629 5.269 4.640 -0.000 0.000 0.239 120 D C -1.376 175.052 176.300 0.214 0.000 1.139 120 D CA -0.370 53.711 54.000 0.135 0.000 0.914 120 D CB 2.730 43.596 40.800 0.111 0.000 1.461 120 D HN 0.562 nan 8.370 nan 0.000 0.462 121 V N -0.119 119.876 119.914 0.135 0.000 2.760 121 V HA 0.940 5.060 4.120 -0.000 0.000 0.309 121 V C -0.625 175.399 176.094 -0.117 0.000 1.077 121 V CA 0.038 62.381 62.300 0.071 0.000 0.910 121 V CB 1.524 33.450 31.823 0.171 0.000 1.008 121 V HN 0.692 nan 8.190 nan 0.000 0.424 122 G N 3.845 112.488 108.800 -0.263 0.000 2.559 122 G HA2 0.367 4.327 3.960 -0.000 0.000 0.291 122 G HA3 0.367 4.327 3.960 -0.000 0.000 0.291 122 G C -1.043 173.590 174.900 -0.446 0.000 1.424 122 G CA -0.197 44.699 45.100 -0.339 0.000 0.786 122 G HN 0.673 nan 8.290 nan 0.000 0.485 123 Y N -0.425 119.756 120.300 -0.198 0.000 2.519 123 Y HA 0.258 4.808 4.550 -0.000 0.000 0.287 123 Y C 0.589 176.501 175.900 0.019 0.000 1.128 123 Y CA 0.968 59.048 58.100 -0.034 0.000 1.282 123 Y CB 0.204 38.680 38.460 0.026 0.000 1.027 123 Y HN 0.541 nan 8.280 nan 0.000 0.551 124 Y N -2.254 117.889 120.300 -0.260 0.000 2.521 124 Y HA 0.706 5.256 4.550 -0.000 0.000 0.332 124 Y C -1.805 174.009 175.900 -0.143 0.000 1.121 124 Y CA -2.720 55.261 58.100 -0.198 0.000 1.037 124 Y CB 0.542 38.793 38.460 -0.348 0.000 1.330 124 Y HN -0.218 nan 8.280 nan 0.000 0.452 125 L N 2.831 124.007 121.223 -0.078 0.000 2.568 125 L HA 0.906 5.246 4.340 -0.000 0.000 0.257 125 L C -0.787 176.085 176.870 0.003 0.000 1.024 125 L CA -0.982 53.793 54.840 -0.110 0.000 0.854 125 L CB 2.794 44.803 42.059 -0.084 0.000 1.460 125 L HN 0.950 nan 8.230 nan 0.000 0.409 126 S N 0.748 116.449 115.700 0.002 0.000 2.550 126 S HA 0.895 5.365 4.470 -0.000 0.000 0.270 126 S C -1.456 173.151 174.600 0.012 0.000 1.145 126 S CA -0.753 57.463 58.200 0.025 0.000 0.852 126 S CB 2.039 65.265 63.200 0.043 0.000 1.119 126 S HN 0.565 nan 8.310 nan 0.000 0.465 127 L N 0.629 121.856 121.223 0.006 0.000 2.568 127 L HA 0.874 5.214 4.340 -0.000 0.000 0.257 127 L C 0.264 177.120 176.870 -0.023 0.000 1.024 127 L CA -0.138 54.693 54.840 -0.016 0.000 0.854 127 L CB 2.092 44.132 42.059 -0.032 0.000 1.460 127 L HN 1.471 nan 8.230 nan 0.000 0.409 128 G N 0.111 108.873 108.800 -0.062 0.000 2.479 128 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 128 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 128 G C 0.401 175.268 174.900 -0.055 0.000 1.295 128 G CA -0.063 45.002 45.100 -0.058 0.000 0.922 128 G HN 0.897 nan 8.290 nan 0.000 0.582 129 S N -1.062 114.611 115.700 -0.046 0.000 2.400 129 S HA 0.041 4.511 4.470 -0.000 0.000 0.232 129 S C 2.331 176.920 174.600 -0.019 0.000 1.025 129 S CA 2.164 60.344 58.200 -0.034 0.000 0.993 129 S CB -0.280 62.906 63.200 -0.022 0.000 0.808 129 S HN 2.170 nan 8.310 nan 0.000 0.478 130 G N 0.587 109.378 108.800 -0.015 0.000 2.920 130 G HA2 0.080 4.040 3.960 -0.000 0.000 0.208 130 G HA3 0.080 4.040 3.960 -0.000 0.000 0.208 130 G C 1.195 176.096 174.900 0.002 0.000 1.159 130 G CA 0.431 45.527 45.100 -0.006 0.000 0.784 130 G HN 0.537 nan 8.290 nan 0.000 0.535 131 S N 0.042 115.740 115.700 -0.004 0.000 2.392 131 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 131 S C 2.302 176.912 174.600 0.017 0.000 1.041 131 S CA 1.242 59.445 58.200 0.005 0.000 1.026 131 S CB -0.103 63.093 63.200 -0.006 0.000 0.845 131 S HN 0.213 nan 8.310 nan 0.000 0.465 132 L N 1.176 122.407 121.223 0.014 0.000 2.095 132 L HA 0.240 4.580 4.340 -0.000 0.000 0.204 132 L C 2.765 179.653 176.870 0.030 0.000 1.080 132 L CA 1.545 56.398 54.840 0.021 0.000 0.759 132 L CB -1.181 40.887 42.059 0.015 0.000 0.914 132 L HN 0.342 nan 8.230 nan 0.000 0.439 133 A N -0.465 122.374 122.820 0.032 0.000 1.902 133 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 133 A C 2.483 180.096 177.584 0.050 0.000 1.181 133 A CA 1.803 53.866 52.037 0.044 0.000 0.623 133 A CB -0.864 18.166 19.000 0.050 0.000 0.818 133 A HN 0.368 nan 8.150 nan 0.000 0.443 134 A N -1.053 121.795 122.820 0.046 0.000 1.855 134 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 134 A C 2.171 179.799 177.584 0.072 0.000 1.191 134 A CA 2.171 54.243 52.037 0.059 0.000 0.613 134 A CB -0.546 18.485 19.000 0.052 0.000 0.829 134 A HN 0.514 nan 8.150 nan 0.000 0.442 135 M N 0.491 120.133 119.600 0.069 0.000 2.149 135 M HA -0.087 4.393 4.480 -0.000 0.000 0.261 135 M C 2.094 178.439 176.300 0.076 0.000 1.064 135 M CA 1.514 56.869 55.300 0.092 0.000 1.102 135 M CB -0.804 31.837 32.600 0.069 0.000 1.369 135 M HN 0.418 nan 8.290 nan 0.000 0.408 136 A N -0.841 122.006 122.820 0.046 0.000 1.859 136 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 136 A C 2.207 179.783 177.584 -0.014 0.000 1.198 136 A CA 2.413 54.462 52.037 0.019 0.000 0.629 136 A CB -1.420 17.591 19.000 0.019 0.000 0.830 136 A HN 0.374 nan 8.150 nan 0.000 0.446 137 V N 0.217 120.130 119.914 -0.001 0.000 2.255 137 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 137 V C 2.621 178.683 176.094 -0.052 0.000 1.051 137 V CA 2.159 64.436 62.300 -0.038 0.000 1.018 137 V CB -0.859 31.001 31.823 0.062 0.000 0.641 137 V HN 0.581 nan 8.190 nan 0.000 0.445 138 L N -0.399 120.846 121.223 0.038 0.000 2.012 138 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 138 L C 2.641 179.470 176.870 -0.069 0.000 1.073 138 L CA 1.624 56.482 54.840 0.031 0.000 0.748 138 L CB -0.749 41.415 42.059 0.175 0.000 0.891 138 L HN 0.360 nan 8.230 nan 0.000 0.431 139 E N -0.259 119.945 120.200 0.007 0.000 2.338 139 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 139 E C 2.234 178.804 176.600 -0.050 0.000 1.007 139 E CA 0.945 57.351 56.400 0.010 0.000 0.849 139 E CB 0.096 29.839 29.700 0.072 0.000 0.774 139 E HN 0.465 nan 8.360 nan 0.000 0.506 140 S N -0.128 115.479 115.700 -0.156 0.000 2.404 140 S HA -0.015 4.455 4.470 -0.000 0.000 0.223 140 S C 1.391 175.825 174.600 -0.277 0.000 1.040 140 S CA 0.484 58.502 58.200 -0.303 0.000 0.957 140 S CB 0.073 62.911 63.200 -0.602 0.000 0.826 140 S HN 0.338 nan 8.310 nan 0.000 0.491 141 H N -2.013 117.079 119.070 0.038 0.000 2.827 141 H HA 0.260 4.816 4.556 -0.000 0.000 0.269 141 H C -0.101 175.246 175.328 0.032 0.000 1.031 141 H CA -0.880 55.184 56.048 0.027 0.000 1.202 141 H CB -0.187 29.591 29.762 0.026 0.000 1.511 141 H HN 0.378 nan 8.280 nan 0.000 0.517 142 W N 3.897 125.138 121.300 -0.098 0.000 2.150 142 W HA 0.313 4.973 4.660 -0.000 0.000 0.341 142 W C -0.023 176.415 176.519 -0.135 0.000 1.276 142 W CA 0.106 57.340 57.345 -0.183 0.000 1.238 142 W CB 0.631 29.790 29.460 -0.501 0.000 1.128 142 W HN 0.017 nan 8.180 nan 0.000 0.581 143 K N 3.176 123.091 120.400 -0.809 0.000 2.575 143 K HA 0.330 4.650 4.320 -0.000 0.000 0.279 143 K C -1.400 174.290 176.600 -1.517 0.000 0.969 143 K CA -1.146 54.659 56.287 -0.805 0.000 0.868 143 K CB 1.565 33.826 32.500 -0.398 0.000 1.457 143 K HN 0.565 nan 8.250 nan 0.000 0.426 144 Q N 0.833 119.994 119.800 -1.067 0.000 2.354 144 Q HA 0.097 4.437 4.340 -0.000 0.000 0.244 144 Q C -0.841 174.880 176.000 -0.464 0.000 0.969 144 Q CA 0.419 55.718 55.803 -0.841 0.000 0.885 144 Q CB 0.502 28.971 28.738 -0.448 0.000 1.241 144 Q HN 0.647 nan 8.270 nan 0.000 0.461 145 D N 1.646 121.870 120.400 -0.293 0.000 2.778 145 D HA -0.171 4.469 4.640 -0.000 0.000 0.246 145 D C -1.155 175.065 176.300 -0.134 0.000 1.107 145 D CA 0.601 54.514 54.000 -0.145 0.000 0.732 145 D CB -1.347 39.381 40.800 -0.119 0.000 1.055 145 D HN 0.415 nan 8.370 nan 0.000 0.429 146 L N 0.419 121.575 121.223 -0.111 0.000 2.399 146 L HA 0.385 4.724 4.340 -0.000 0.000 0.266 146 L C 1.710 178.596 176.870 0.028 0.000 1.114 146 L CA -0.355 54.437 54.840 -0.080 0.000 0.804 146 L CB 1.184 43.192 42.059 -0.085 0.000 1.146 146 L HN 0.141 nan 8.230 nan 0.000 0.451 147 T N -2.091 112.442 114.554 -0.035 0.000 2.874 147 T HA 0.152 4.502 4.350 -0.000 0.000 0.281 147 T C 0.982 175.552 174.700 -0.217 0.000 0.994 147 T CA -0.648 61.428 62.100 -0.040 0.000 1.015 147 T CB 1.192 70.025 68.868 -0.060 0.000 1.028 147 T HN 0.695 nan 8.240 nan 0.000 0.523 148 K N 0.416 120.605 120.400 -0.353 0.000 2.074 148 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 148 K C 1.840 178.150 176.600 -0.483 0.000 1.048 148 K CA 2.094 57.885 56.287 -0.827 0.000 0.926 148 K CB -0.261 31.963 32.500 -0.461 0.000 0.713 148 K HN 0.707 nan 8.250 nan 0.000 0.444 149 E N 0.793 120.840 120.200 -0.254 0.000 2.051 149 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 149 E C 1.916 178.440 176.600 -0.127 0.000 0.991 149 E CA 1.664 57.971 56.400 -0.155 0.000 0.799 149 E CB -0.010 29.633 29.700 -0.094 0.000 0.748 149 E HN 0.430 nan 8.360 nan 0.000 0.449 150 E N 0.154 120.279 120.200 -0.126 0.000 2.047 150 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 150 E C 2.090 178.647 176.600 -0.071 0.000 0.987 150 E CA 0.900 57.248 56.400 -0.088 0.000 0.799 150 E CB -0.183 29.464 29.700 -0.088 0.000 0.752 150 E HN 0.263 nan 8.360 nan 0.000 0.449 151 A N 1.538 124.288 122.820 -0.117 0.000 1.883 151 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 151 A C 2.217 179.771 177.584 -0.050 0.000 1.186 151 A CA 1.222 53.229 52.037 -0.050 0.000 0.624 151 A CB -0.746 18.198 19.000 -0.093 0.000 0.822 151 A HN 0.150 nan 8.150 nan 0.000 0.444 152 I N -0.754 119.731 120.570 -0.143 0.000 2.194 152 I HA -0.301 3.869 4.170 -0.000 0.000 0.246 152 I C 2.653 178.798 176.117 0.047 0.000 1.093 152 I CA 1.590 62.838 61.300 -0.087 0.000 1.355 152 I CB -0.331 37.574 38.000 -0.159 0.000 1.046 152 I HN 0.263 nan 8.210 nan 0.000 0.413 153 K N 0.667 121.092 120.400 0.043 0.000 2.002 153 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 153 K C 2.147 178.794 176.600 0.079 0.000 1.048 153 K CA 1.394 57.723 56.287 0.070 0.000 0.930 153 K CB -0.668 31.846 32.500 0.024 0.000 0.714 153 K HN 0.112 nan 8.250 nan 0.000 0.438 154 L N 1.252 122.519 121.223 0.074 0.000 1.978 154 L HA -0.239 4.101 4.340 -0.000 0.000 0.218 154 L C 2.273 179.221 176.870 0.129 0.000 1.075 154 L CA 2.502 57.413 54.840 0.119 0.000 0.767 154 L CB -1.057 41.091 42.059 0.147 0.000 0.890 154 L HN 0.228 nan 8.230 nan 0.000 0.434 155 A N -1.828 121.063 122.820 0.119 0.000 1.883 155 A HA -0.260 4.059 4.320 -0.000 0.000 0.217 155 A C 2.525 180.170 177.584 0.102 0.000 1.186 155 A CA 2.227 54.331 52.037 0.111 0.000 0.624 155 A CB -1.287 17.767 19.000 0.091 0.000 0.822 155 A HN 0.574 nan 8.150 nan 0.000 0.444 156 S N -0.432 115.338 115.700 0.118 0.000 2.359 156 S HA -0.212 4.257 4.470 -0.000 0.000 0.224 156 S C 1.754 176.406 174.600 0.086 0.000 1.035 156 S CA 1.828 60.104 58.200 0.127 0.000 1.018 156 S CB -0.570 62.745 63.200 0.192 0.000 0.876 156 S HN 0.573 nan 8.310 nan 0.000 0.448 157 D N 1.433 121.892 120.400 0.099 0.000 2.087 157 D HA -0.065 4.575 4.640 -0.000 0.000 0.192 157 D C 2.321 178.685 176.300 0.107 0.000 0.993 157 D CA 1.484 55.553 54.000 0.114 0.000 0.828 157 D CB -0.925 39.957 40.800 0.136 0.000 0.968 157 D HN 0.465 nan 8.370 nan 0.000 0.448 158 A N 1.360 124.244 122.820 0.106 0.000 1.903 158 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 158 A C 2.203 179.816 177.584 0.047 0.000 1.191 158 A CA 1.497 53.587 52.037 0.088 0.000 0.638 158 A CB -0.760 18.299 19.000 0.098 0.000 0.823 158 A HN 0.195 nan 8.150 nan 0.000 0.451 159 I N -0.133 120.454 120.570 0.028 0.000 2.286 159 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 159 I C 2.556 178.611 176.117 -0.103 0.000 1.115 159 I CA 1.523 62.808 61.300 -0.026 0.000 1.392 159 I CB -1.695 36.293 38.000 -0.021 0.000 1.065 159 I HN 0.502 nan 8.210 nan 0.000 0.418 160 Q N 0.392 120.144 119.800 -0.080 0.000 2.124 160 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 160 Q C 2.445 178.370 176.000 -0.126 0.000 0.977 160 Q CA 1.681 57.364 55.803 -0.199 0.000 0.850 160 Q CB -0.131 28.660 28.738 0.088 0.000 0.901 160 Q HN 0.551 nan 8.270 nan 0.000 0.429 161 A N 0.959 123.821 122.820 0.070 0.000 1.883 161 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 161 A C 2.266 179.885 177.584 0.059 0.000 1.186 161 A CA 1.841 53.961 52.037 0.138 0.000 0.624 161 A CB -1.231 17.833 19.000 0.107 0.000 0.822 161 A HN 0.494 nan 8.150 nan 0.000 0.444 162 G N -0.141 108.646 108.800 -0.022 0.000 2.404 162 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 162 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 162 G C 1.530 176.364 174.900 -0.109 0.000 1.174 162 G CA 1.026 46.100 45.100 -0.042 0.000 0.780 162 G HN 0.475 nan 8.290 nan 0.000 0.537 163 I N -0.655 119.744 120.570 -0.284 0.000 2.194 163 I HA -0.234 3.936 4.170 -0.000 0.000 0.246 163 I C 2.630 178.561 176.117 -0.310 0.000 1.093 163 I CA 1.349 62.377 61.300 -0.452 0.000 1.355 163 I CB -0.316 37.154 38.000 -0.884 0.000 1.046 163 I HN 0.358 nan 8.210 nan 0.000 0.413 164 W N 0.937 122.244 121.300 0.013 0.000 2.444 164 W HA -0.075 4.585 4.660 -0.000 0.000 0.308 164 W C 2.128 178.653 176.519 0.010 0.000 1.183 164 W CA 0.389 57.741 57.345 0.010 0.000 1.340 164 W CB -0.463 29.004 29.460 0.010 0.000 1.138 164 W HN 0.058 nan 8.180 nan 0.000 0.510 165 N N -0.534 118.317 118.700 0.252 0.000 2.336 165 N HA -0.025 4.715 4.740 -0.000 0.000 0.189 165 N C -0.665 174.895 175.510 0.085 0.000 1.113 165 N CA 0.189 53.327 53.050 0.146 0.000 0.858 165 N CB 0.172 38.733 38.487 0.124 0.000 0.970 165 N HN -0.069 nan 8.380 nan 0.000 0.471 166 D N 0.006 120.443 120.400 0.062 0.000 2.593 166 D HA 0.206 4.846 4.640 -0.000 0.000 0.251 166 D C 0.603 176.916 176.300 0.023 0.000 1.140 166 D CA -0.529 53.489 54.000 0.031 0.000 0.855 166 D CB 1.343 42.149 40.800 0.010 0.000 1.267 166 D HN -0.131 nan 8.370 nan 0.000 0.532 167 L N 2.644 123.882 121.223 0.026 0.000 2.275 167 L HA 0.119 4.459 4.340 -0.000 0.000 0.215 167 L C 2.042 178.917 176.870 0.009 0.000 1.119 167 L CA 0.971 55.825 54.840 0.023 0.000 0.790 167 L CB -0.044 42.029 42.059 0.024 0.000 0.919 167 L HN 0.559 nan 8.230 nan 0.000 0.443 168 G N -0.944 107.858 108.800 0.003 0.000 3.279 168 G HA2 0.189 4.149 3.960 -0.000 0.000 0.230 168 G HA3 0.189 4.149 3.960 -0.000 0.000 0.230 168 G C 0.122 175.014 174.900 -0.012 0.000 1.230 168 G CA 0.091 45.189 45.100 -0.002 0.000 0.891 168 G HN 0.255 nan 8.290 nan 0.000 0.518 169 S N -2.302 113.384 115.700 -0.022 0.000 2.588 169 S HA 0.867 5.337 4.470 -0.000 0.000 0.269 169 S C -0.076 174.480 174.600 -0.072 0.000 1.157 169 S CA -0.093 58.078 58.200 -0.048 0.000 0.824 169 S CB 2.111 65.275 63.200 -0.061 0.000 1.126 169 S HN 0.939 nan 8.310 nan 0.000 0.464 170 G N -0.124 108.612 108.800 -0.107 0.000 2.323 170 G HA2 0.543 4.503 3.960 -0.000 0.000 0.291 170 G HA3 0.543 4.503 3.960 -0.000 0.000 0.291 170 G C -0.183 174.632 174.900 -0.143 0.000 1.278 170 G CA 0.457 45.473 45.100 -0.141 0.000 0.860 170 G HN 1.306 nan 8.290 nan 0.000 0.504 171 S N -0.774 114.852 115.700 -0.124 0.000 4.150 171 S HA -0.283 4.187 4.470 -0.000 0.000 0.575 171 S C 0.718 175.246 174.600 -0.120 0.000 1.878 171 S CA 2.121 60.267 58.200 -0.091 0.000 4.245 171 S CB -1.499 61.674 63.200 -0.046 0.000 0.231 171 S HN 1.400 nan 8.310 nan 0.000 0.469 172 N N 0.537 119.186 118.700 -0.086 0.000 2.592 172 N HA 0.700 5.440 4.740 -0.000 0.000 0.292 172 N C -1.258 174.205 175.510 -0.078 0.000 1.260 172 N CA -0.747 52.255 53.050 -0.079 0.000 0.910 172 N CB 0.746 39.208 38.487 -0.042 0.000 1.257 172 N HN 0.404 nan 8.380 nan 0.000 0.569 173 V N 0.151 120.035 119.914 -0.050 0.000 2.540 173 V HA 0.435 4.555 4.120 -0.000 0.000 0.302 173 V C -1.114 174.995 176.094 0.024 0.000 1.035 173 V CA -0.702 61.589 62.300 -0.015 0.000 0.873 173 V CB 1.612 33.438 31.823 0.005 0.000 0.992 173 V HN 0.578 nan 8.190 nan 0.000 0.428 174 D N 2.601 123.005 120.400 0.007 0.000 2.362 174 D HA 0.720 5.360 4.640 -0.000 0.000 0.247 174 D C -0.742 175.535 176.300 -0.039 0.000 1.050 174 D CA -0.131 53.846 54.000 -0.038 0.000 0.839 174 D CB 2.435 43.219 40.800 -0.026 0.000 1.283 174 D HN 0.281 nan 8.370 nan 0.000 0.477 175 V N 0.737 120.571 119.914 -0.134 0.000 2.914 175 V HA 0.553 4.673 4.120 -0.000 0.000 0.314 175 V C -0.665 175.303 176.094 -0.211 0.000 1.084 175 V CA -0.785 61.415 62.300 -0.165 0.000 0.963 175 V CB 2.510 34.150 31.823 -0.305 0.000 1.025 175 V HN 0.756 nan 8.190 nan 0.000 0.432 176 C N 4.015 123.204 119.300 -0.185 0.000 2.505 176 C HA 0.746 5.206 4.460 -0.000 0.000 0.342 176 C C -0.702 174.157 174.990 -0.218 0.000 1.121 176 C CA -0.247 58.594 59.018 -0.294 0.000 1.306 176 C CB 0.371 27.817 27.740 -0.490 0.000 1.897 176 C HN 0.716 nan 8.230 nan 0.000 0.446 177 V N 7.510 127.304 119.914 -0.200 0.000 2.427 177 V HA 0.540 4.660 4.120 -0.000 0.000 0.286 177 V C 0.049 176.126 176.094 -0.028 0.000 1.034 177 V CA -0.248 62.015 62.300 -0.061 0.000 0.893 177 V CB 1.517 33.290 31.823 -0.083 0.000 0.982 177 V HN 0.899 nan 8.190 nan 0.000 0.452 178 M N 4.170 123.820 119.600 0.083 0.000 2.006 178 M HA 0.409 4.889 4.480 -0.000 0.000 0.314 178 M C -0.340 176.022 176.300 0.104 0.000 0.926 178 M CA -0.003 55.335 55.300 0.064 0.000 0.906 178 M CB 1.382 34.016 32.600 0.056 0.000 1.422 178 M HN 0.721 nan 8.290 nan 0.000 0.397 179 E N 2.133 122.408 120.200 0.125 0.000 2.216 179 E HA 0.322 4.672 4.350 -0.000 0.000 0.279 179 E C 0.657 177.282 176.600 0.041 0.000 0.997 179 E CA -0.320 56.152 56.400 0.120 0.000 0.817 179 E CB 1.233 31.045 29.700 0.188 0.000 1.096 179 E HN 0.687 nan 8.360 nan 0.000 0.393 180 I N 3.049 123.613 120.570 -0.010 0.000 2.181 180 I HA -0.321 3.849 4.170 -0.000 0.000 0.247 180 I C 1.780 177.911 176.117 0.024 0.000 1.081 180 I CA 1.903 63.200 61.300 -0.005 0.000 1.340 180 I CB -0.217 37.764 38.000 -0.031 0.000 1.036 180 I HN 0.745 nan 8.210 nan 0.000 0.417 181 G N 0.314 109.134 108.800 0.032 0.000 2.559 181 G HA2 0.027 3.987 3.960 -0.000 0.000 0.209 181 G HA3 0.027 3.987 3.960 -0.000 0.000 0.209 181 G C 0.837 175.762 174.900 0.041 0.000 1.151 181 G CA -0.207 44.914 45.100 0.035 0.000 0.824 181 G HN 0.210 nan 8.290 nan 0.000 0.543 182 K N 0.982 121.410 120.400 0.047 0.000 2.132 182 K HA 0.226 4.546 4.320 -0.000 0.000 0.240 182 K C -0.900 175.732 176.600 0.054 0.000 1.036 182 K CA -0.542 55.773 56.287 0.047 0.000 0.888 182 K CB 0.493 33.019 32.500 0.044 0.000 1.071 182 K HN -0.047 nan 8.250 nan 0.000 0.502 183 D N 0.567 121.000 120.400 0.054 0.000 2.382 183 D HA 0.130 4.770 4.640 -0.000 0.000 0.245 183 D C -0.263 176.077 176.300 0.066 0.000 1.120 183 D CA 0.074 54.115 54.000 0.069 0.000 0.890 183 D CB 0.902 41.742 40.800 0.067 0.000 1.201 183 D HN 0.529 nan 8.370 nan 0.000 0.433 184 A N 2.712 125.586 122.820 0.090 0.000 2.540 184 A HA 0.192 4.512 4.320 -0.000 0.000 0.239 184 A C 0.371 177.952 177.584 -0.006 0.000 1.061 184 A CA -0.024 52.039 52.037 0.044 0.000 0.758 184 A CB -0.054 19.016 19.000 0.116 0.000 0.991 184 A HN 0.576 nan 8.150 nan 0.000 0.502 185 E N 2.135 122.284 120.200 -0.086 0.000 2.165 185 E HA 0.439 4.789 4.350 -0.000 0.000 0.266 185 E C -1.528 174.969 176.600 -0.172 0.000 0.889 185 E CA -0.652 55.697 56.400 -0.085 0.000 0.756 185 E CB 1.214 30.874 29.700 -0.067 0.000 1.131 185 E HN 0.557 nan 8.360 nan 0.000 0.411 186 Y N 4.910 125.033 120.300 -0.295 0.000 2.367 186 Y HA 0.379 4.929 4.550 -0.000 0.000 0.342 186 Y C -1.285 174.501 175.900 -0.190 0.000 0.979 186 Y CA -0.758 57.121 58.100 -0.368 0.000 1.161 186 Y CB 0.503 38.765 38.460 -0.329 0.000 1.155 186 Y HN 0.609 nan 8.280 nan 0.000 0.503 190 N N 3.215 121.846 118.700 -0.115 0.000 2.746 190 N HA -0.259 4.481 4.740 -0.000 0.000 0.250 190 N C 0.160 175.688 175.510 0.029 0.000 1.055 190 N CA 1.255 54.286 53.050 -0.031 0.000 0.699 190 N CB -1.769 36.701 38.487 -0.028 0.000 0.919 190 N HN 0.773 nan 8.380 nan 0.000 0.548 191 Y N 0.063 120.290 120.300 -0.122 0.000 2.081 191 Y HA -0.105 4.445 4.550 -0.000 0.000 0.280 191 Y C 0.599 176.460 175.900 -0.065 0.000 1.163 191 Y CA 1.081 59.121 58.100 -0.100 0.000 1.135 191 Y CB 0.252 38.653 38.460 -0.100 0.000 0.970 191 Y HN 0.265 nan 8.280 nan 0.000 0.498 192 L N 0.734 121.915 121.223 -0.070 0.000 2.365 192 L HA 0.339 4.679 4.340 -0.000 0.000 0.273 192 L C -0.639 176.185 176.870 -0.077 0.000 1.000 192 L CA -0.668 54.068 54.840 -0.173 0.000 0.819 192 L CB 2.141 44.061 42.059 -0.232 0.000 1.284 192 L HN 0.004 nan 8.230 nan 0.000 0.418 193 T N -1.779 112.740 114.554 -0.059 0.000 3.226 193 T HA 0.356 4.706 4.350 -0.000 0.000 0.378 193 T C -1.971 172.730 174.700 0.002 0.000 1.380 193 T CA -1.029 61.054 62.100 -0.028 0.000 1.396 193 T CB 0.865 69.722 68.868 -0.018 0.000 1.044 193 T HN 0.457 nan 8.240 nan 0.000 0.586 194 P HA 0.293 nan 4.420 nan 0.000 0.268 194 P C -0.199 177.196 177.300 0.158 0.000 1.329 194 P CA -0.220 62.949 63.100 0.116 0.000 0.899 194 P CB 0.342 32.181 31.700 0.232 0.000 1.378 195 N N 0.629 119.381 118.700 0.086 0.000 2.610 195 N HA 0.135 4.875 4.740 -0.000 0.000 0.309 195 N C -0.389 175.157 175.510 0.059 0.000 1.536 195 N CA -0.151 52.957 53.050 0.096 0.000 0.954 195 N CB 1.389 39.913 38.487 0.062 0.000 1.310 195 N HN -0.049 nan 8.380 nan 0.000 0.502 196 V N 0.807 120.752 119.914 0.052 0.000 2.521 196 V HA 0.152 4.272 4.120 -0.000 0.000 0.286 196 V C 1.279 177.396 176.094 0.038 0.000 1.034 196 V CA -0.559 61.763 62.300 0.036 0.000 1.045 196 V CB 0.894 32.734 31.823 0.028 0.000 0.974 196 V HN 0.188 nan 8.190 nan 0.000 0.480 197 R N 4.167 124.687 120.500 0.034 0.000 2.489 197 R HA 0.092 4.432 4.340 -0.000 0.000 0.287 197 R C 0.623 176.940 176.300 0.029 0.000 1.053 197 R CA -0.175 55.946 56.100 0.034 0.000 1.036 197 R CB 0.541 30.860 30.300 0.032 0.000 0.966 197 R HN 0.988 nan 8.270 nan 0.000 0.432 198 E N 2.783 123.000 120.200 0.028 0.000 2.404 198 E HA -0.035 4.315 4.350 -0.000 0.000 0.261 198 E C -0.554 176.059 176.600 0.023 0.000 1.074 198 E CA -0.394 56.020 56.400 0.023 0.000 0.917 198 E CB 0.648 30.360 29.700 0.020 0.000 0.965 198 E HN 0.485 nan 8.360 nan 0.000 0.433 199 E N 1.774 121.985 120.200 0.017 0.000 2.465 199 E HA -0.066 4.284 4.350 -0.000 0.000 0.260 199 E C -0.399 176.213 176.600 0.020 0.000 0.980 199 E CA -0.005 56.404 56.400 0.016 0.000 0.927 199 E CB 0.599 30.303 29.700 0.007 0.000 0.934 199 E HN 0.277 nan 8.360 nan 0.000 0.459 200 K N 3.416 123.833 120.400 0.029 0.000 2.414 200 K HA -0.105 4.215 4.320 -0.000 0.000 0.272 200 K C 0.814 177.423 176.600 0.016 0.000 0.993 200 K CA -0.025 56.288 56.287 0.043 0.000 0.964 200 K CB 0.527 33.075 32.500 0.080 0.000 0.925 200 K HN 0.510 nan 8.250 nan 0.000 0.487 201 Q N 1.552 121.366 119.800 0.023 0.000 2.123 201 Q HA -0.064 4.276 4.340 -0.000 0.000 0.199 201 Q C 0.271 176.233 176.000 -0.064 0.000 0.966 201 Q CA 1.618 57.417 55.803 -0.007 0.000 0.845 201 Q CB 0.276 29.023 28.738 0.015 0.000 0.907 201 Q HN 0.416 nan 8.270 nan 0.000 0.439 202 K N -1.530 118.798 120.400 -0.120 0.000 2.409 202 K HA 0.530 4.850 4.320 -0.000 0.000 0.252 202 K C -1.403 174.930 176.600 -0.445 0.000 1.036 202 K CA -0.727 55.367 56.287 -0.322 0.000 0.871 202 K CB 1.973 34.189 32.500 -0.473 0.000 1.374 202 K HN -0.051 nan 8.250 nan 0.000 0.459 203 S N 0.600 115.963 115.700 -0.562 0.000 2.502 203 S HA 0.414 4.884 4.470 -0.000 0.000 0.304 203 S C -1.005 173.196 174.600 -0.664 0.000 1.097 203 S CA -0.567 57.378 58.200 -0.425 0.000 1.045 203 S CB 0.544 63.616 63.200 -0.213 0.000 1.019 203 S HN 0.568 nan 8.310 nan 0.000 0.481 204 Y N 2.503 122.685 120.300 -0.197 0.000 2.625 204 Y HA 0.369 4.919 4.550 -0.000 0.000 0.285 204 Y C 1.007 176.571 175.900 -0.560 0.000 1.168 204 Y CA -0.445 57.409 58.100 -0.411 0.000 1.250 204 Y CB 0.140 38.364 38.460 -0.394 0.000 1.130 204 Y HN 0.538 nan 8.280 nan 0.000 0.526 205 K N 1.757 122.033 120.400 -0.207 0.000 2.319 205 K HA 0.027 4.347 4.320 -0.000 0.000 0.277 205 K C -0.861 175.665 176.600 -0.123 0.000 1.111 205 K CA -0.035 56.202 56.287 -0.082 0.000 1.093 205 K CB -0.249 32.227 32.500 -0.040 0.000 0.910 205 K HN 0.095 nan 8.250 nan 0.000 0.452 206 F N 5.930 125.913 119.950 0.054 0.000 2.471 206 F HA 0.142 4.669 4.527 -0.000 0.000 0.353 206 F C -1.149 174.667 175.800 0.027 0.000 1.113 206 F CA -1.705 56.322 58.000 0.045 0.000 1.262 206 F CB 0.054 39.081 39.000 0.046 0.000 1.146 206 F HN 0.493 nan 8.300 nan 0.000 0.578 207 P HA 0.092 nan 4.420 nan 0.000 0.271 207 P C -0.710 176.663 177.300 0.123 0.000 1.216 207 P CA -0.297 62.872 63.100 0.114 0.000 0.771 207 P CB 0.509 32.258 31.700 0.082 0.000 0.864 208 R N 1.655 122.206 120.500 0.085 0.000 2.502 208 R HA 0.320 4.660 4.340 -0.000 0.000 0.292 208 R C 1.349 177.677 176.300 0.047 0.000 0.998 208 R CA 0.904 57.043 56.100 0.064 0.000 1.056 208 R CB -0.408 29.919 30.300 0.046 0.000 0.939 208 R HN 0.883 nan 8.270 nan 0.000 0.411 209 G N 1.590 110.410 108.800 0.033 0.000 2.211 209 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.201 209 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.201 209 G C 0.968 175.877 174.900 0.015 0.000 0.997 209 G CA 0.148 45.261 45.100 0.020 0.000 0.652 209 G HN 0.572 nan 8.290 nan 0.000 0.500 210 T N 1.533 116.103 114.554 0.025 0.000 2.759 210 T HA 0.039 4.389 4.350 -0.000 0.000 0.269 210 T C 1.373 176.048 174.700 -0.041 0.000 1.042 210 T CA 1.876 63.983 62.100 0.013 0.000 1.140 210 T CB -0.174 68.713 68.868 0.033 0.000 0.864 210 T HN 0.514 nan 8.240 nan 0.000 0.455 211 T N 2.212 116.726 114.554 -0.066 0.000 2.845 211 T HA 0.594 4.944 4.350 -0.000 0.000 0.288 211 T C -0.082 174.592 174.700 -0.044 0.000 0.980 211 T CA -0.718 61.335 62.100 -0.079 0.000 1.071 211 T CB 1.336 70.140 68.868 -0.106 0.000 0.941 211 T HN 0.217 nan 8.240 nan 0.000 0.487 212 A N 3.552 126.349 122.820 -0.039 0.000 2.310 212 A HA 0.565 4.885 4.320 -0.000 0.000 0.300 212 A C 0.068 177.637 177.584 -0.024 0.000 1.269 212 A CA -0.542 51.480 52.037 -0.025 0.000 0.909 212 A CB -0.073 18.915 19.000 -0.020 0.000 1.144 212 A HN 0.697 nan 8.150 nan 0.000 0.540 213 V N 4.496 124.399 119.914 -0.018 0.000 2.532 213 V HA 0.258 4.378 4.120 -0.000 0.000 0.295 213 V C 1.057 177.144 176.094 -0.011 0.000 1.041 213 V CA -0.246 62.044 62.300 -0.016 0.000 0.926 213 V CB 1.386 33.201 31.823 -0.013 0.000 0.992 213 V HN 0.943 nan 8.190 nan 0.000 0.457 214 L N 2.826 124.043 121.223 -0.011 0.000 2.265 214 L HA 0.274 4.614 4.340 -0.000 0.000 0.195 214 L C 0.782 177.648 176.870 -0.006 0.000 1.083 214 L CA 0.716 55.551 54.840 -0.008 0.000 0.798 214 L CB 0.036 42.090 42.059 -0.008 0.000 0.989 214 L HN 0.716 nan 8.230 nan 0.000 0.472 215 K N -0.056 120.341 120.400 -0.006 0.000 2.469 215 K HA 0.549 4.869 4.320 -0.000 0.000 0.254 215 K C -1.163 175.434 176.600 -0.005 0.000 0.939 215 K CA -0.713 55.571 56.287 -0.005 0.000 0.812 215 K CB 2.683 35.181 32.500 -0.004 0.000 1.301 215 K HN -0.148 nan 8.250 nan 0.000 0.433 216 E N 1.602 121.800 120.200 -0.003 0.000 2.248 216 E HA 0.417 4.767 4.350 -0.000 0.000 0.267 216 E C -1.528 175.071 176.600 -0.002 0.000 0.877 216 E CA -0.672 55.726 56.400 -0.003 0.000 0.759 216 E CB 1.893 31.592 29.700 -0.002 0.000 1.182 216 E HN 0.812 nan 8.360 nan 0.000 0.418 217 S N 3.341 119.040 115.700 -0.001 0.000 2.596 217 S HA 0.548 5.018 4.470 -0.000 0.000 0.270 217 S C -0.515 174.085 174.600 -0.000 0.000 1.155 217 S CA -0.910 57.290 58.200 -0.001 0.000 0.827 217 S CB 0.744 63.944 63.200 -0.001 0.000 1.130 217 S HN 0.480 nan 8.310 nan 0.000 0.467 218 I N 1.527 122.097 120.570 0.000 0.000 2.428 218 I HA 0.473 4.643 4.170 -0.000 0.000 0.296 218 I C -0.551 175.566 176.117 0.001 0.000 0.985 218 I CA -1.137 60.164 61.300 0.001 0.000 1.260 218 I CB 1.604 39.605 38.000 0.002 0.000 1.389 218 I HN 0.421 nan 8.210 nan 0.000 0.484 219 V N 3.782 123.696 119.914 0.001 0.000 2.539 219 V HA 0.281 4.401 4.120 -0.000 0.000 0.292 219 V C 0.012 176.106 176.094 0.001 0.000 1.045 219 V CA -0.804 61.496 62.300 0.001 0.000 0.945 219 V CB 1.515 33.339 31.823 0.001 0.000 0.993 219 V HN 0.668 nan 8.190 nan 0.000 0.464 220 N N 2.108 120.809 118.700 0.001 0.000 2.419 220 N HA 0.361 5.100 4.740 -0.000 0.000 0.264 220 N C 0.058 175.569 175.510 0.002 0.000 1.031 220 N CA -0.335 52.716 53.050 0.001 0.000 0.951 220 N CB 1.292 39.779 38.487 0.001 0.000 1.101 220 N HN 0.587 nan 8.380 nan 0.000 0.488 221 I N 1.872 122.443 120.570 0.002 0.000 3.708 221 I HA 0.204 4.373 4.170 -0.000 0.000 0.302 221 I C 0.394 176.513 176.117 0.002 0.000 1.255 221 I CA 0.333 61.635 61.300 0.002 0.000 1.362 221 I CB 0.008 38.010 38.000 0.003 0.000 1.100 221 I HN 0.492 nan 8.210 nan 0.000 0.434 222 C N 0.803 120.104 119.300 0.002 0.000 2.576 222 C HA 0.402 4.862 4.460 -0.000 0.000 0.394 222 C C 0.385 175.376 174.990 0.001 0.000 1.876 222 C CA -0.650 58.369 59.018 0.002 0.000 1.858 222 C CB 0.866 28.608 27.740 0.002 0.000 1.943 222 C HN 0.478 nan 8.230 nan 0.000 0.479 223 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 40.800 40.800 0.001 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683