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 3gfs_1_G DATA FIRST_RESID 3 DATA SEQUENCE MLVINGTPRK HGRTRIAASY IAALYHTDLI DLSEFVLPVF NGEAEQSELL DATA SEQUENCE KVQELKQRVT KADAIVLLSP EYHSGMSGAL KNALDFLSSE QFKYKPVALL DATA SEQUENCE AVAGGGDGGI NALNNMRTVM RGVYANVIPK QLVLKPVHID VENATVAENI DATA SEQUENCE KESIKELVEE LSMFAKA 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.297 176.300 -0.005 0.000 1.140 3 M CA 0.000 55.303 55.300 0.004 0.000 0.988 3 M CB 0.000 32.603 32.600 0.006 0.000 1.302 4 L N 4.334 125.547 121.223 -0.016 0.000 2.365 4 L HA 0.862 5.201 4.340 -0.001 0.000 0.273 4 L C -1.839 175.013 176.870 -0.029 0.000 1.000 4 L CA -0.432 54.391 54.840 -0.027 0.000 0.819 4 L CB 2.189 44.224 42.059 -0.041 0.000 1.284 4 L HN 0.520 nan 8.230 nan 0.000 0.418 5 V N 6.379 126.272 119.914 -0.033 0.000 2.417 5 V HA 0.502 4.622 4.120 -0.001 0.000 0.291 5 V C -0.080 175.988 176.094 -0.044 0.000 1.024 5 V CA -0.369 61.911 62.300 -0.034 0.000 0.861 5 V CB 1.624 33.431 31.823 -0.026 0.000 0.985 5 V HN 0.614 nan 8.190 nan 0.000 0.436 6 I N 4.243 124.789 120.570 -0.040 0.000 2.382 6 I HA 0.338 4.508 4.170 -0.001 0.000 0.286 6 I C -0.141 175.952 176.117 -0.041 0.000 1.002 6 I CA -0.536 60.733 61.300 -0.051 0.000 1.135 6 I CB 1.644 39.620 38.000 -0.039 0.000 1.288 6 I HN 0.589 nan 8.210 nan 0.000 0.448 7 N N 4.657 123.334 118.700 -0.038 0.000 2.411 7 N HA 0.183 4.923 4.740 -0.001 0.000 0.259 7 N C 0.966 176.458 175.510 -0.030 0.000 1.103 7 N CA -0.014 53.020 53.050 -0.028 0.000 0.954 7 N CB 1.591 40.072 38.487 -0.010 0.000 1.085 7 N HN 0.713 nan 8.380 nan 0.000 0.485 8 G N 1.913 110.683 108.800 -0.050 0.000 2.623 8 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.214 8 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.214 8 G C 0.545 175.401 174.900 -0.072 0.000 1.138 8 G CA 0.174 45.236 45.100 -0.063 0.000 0.794 8 G HN 0.575 nan 8.290 nan 0.000 0.535 9 T N 1.628 116.138 114.554 -0.073 0.000 2.851 9 T HA 0.394 4.744 4.350 -0.001 0.000 0.298 9 T C -1.427 173.284 174.700 0.018 0.000 0.977 9 T CA -1.411 60.658 62.100 -0.050 0.000 1.126 9 T CB 1.758 70.592 68.868 -0.056 0.000 0.916 9 T HN -0.060 nan 8.240 nan 0.000 0.529 10 P HA 0.128 nan 4.420 nan 0.000 0.240 10 P C -0.076 177.246 177.300 0.035 0.000 1.190 10 P CA 0.243 63.388 63.100 0.075 0.000 0.781 10 P CB 0.219 31.986 31.700 0.111 0.000 0.931 11 R N 0.806 121.296 120.500 -0.017 0.000 2.267 11 R HA 0.196 4.535 4.340 -0.001 0.000 0.319 11 R C 1.137 177.341 176.300 -0.160 0.000 1.067 11 R CA -0.167 55.823 56.100 -0.183 0.000 0.936 11 R CB 0.471 30.535 30.300 -0.393 0.000 1.006 11 R HN 0.074 nan 8.270 nan 0.000 0.452 12 K N 1.814 122.199 120.400 -0.026 0.000 2.280 12 K HA -0.143 4.177 4.320 -0.001 0.000 0.202 12 K C 0.994 177.659 176.600 0.109 0.000 1.047 12 K CA 1.109 57.448 56.287 0.086 0.000 0.942 12 K CB 0.049 32.648 32.500 0.165 0.000 0.739 12 K HN 0.695 nan 8.250 nan 0.000 0.457 13 H N -1.432 117.663 119.070 0.042 0.000 2.592 13 H HA 0.250 4.806 4.556 -0.001 0.000 0.279 13 H C 0.519 175.872 175.328 0.041 0.000 1.089 13 H CA -0.349 55.720 56.048 0.036 0.000 1.150 13 H CB -0.372 29.408 29.762 0.029 0.000 1.575 13 H HN -0.015 nan 8.280 nan 0.000 0.547 14 G N 1.160 109.865 108.800 -0.158 0.000 2.527 14 G HA2 0.111 4.071 3.960 -0.001 0.000 0.248 14 G HA3 0.111 4.071 3.960 -0.001 0.000 0.248 14 G C 0.761 175.654 174.900 -0.012 0.000 1.231 14 G CA -0.671 44.374 45.100 -0.091 0.000 0.838 14 G HN 0.273 nan 8.290 nan 0.000 0.570 15 R N 0.147 120.648 120.500 0.002 0.000 2.092 15 R HA -0.073 4.266 4.340 -0.001 0.000 0.231 15 R C 2.744 179.046 176.300 0.003 0.000 1.119 15 R CA 1.653 57.760 56.100 0.012 0.000 0.970 15 R CB -0.373 29.936 30.300 0.016 0.000 0.864 15 R HN 0.572 nan 8.270 nan 0.000 0.440 16 T N 0.746 115.291 114.554 -0.016 0.000 2.759 16 T HA -0.175 4.174 4.350 -0.001 0.000 0.269 16 T C 1.739 176.435 174.700 -0.006 0.000 1.042 16 T CA 1.218 63.303 62.100 -0.025 0.000 1.140 16 T CB -0.169 68.661 68.868 -0.064 0.000 0.864 16 T HN 0.298 nan 8.240 nan 0.000 0.455 17 R N 0.608 121.107 120.500 -0.002 0.000 2.096 17 R HA -0.001 4.338 4.340 -0.001 0.000 0.235 17 R C 2.327 178.648 176.300 0.034 0.000 1.127 17 R CA 1.147 57.256 56.100 0.015 0.000 0.968 17 R CB -0.372 29.938 30.300 0.016 0.000 0.861 17 R HN 0.400 nan 8.270 nan 0.000 0.440 18 I N 0.548 121.140 120.570 0.037 0.000 2.252 18 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 18 I C 2.564 178.727 176.117 0.077 0.000 1.102 18 I CA 1.229 62.560 61.300 0.052 0.000 1.385 18 I CB -0.417 37.606 38.000 0.038 0.000 1.064 18 I HN 0.276 nan 8.210 nan 0.000 0.414 19 A N 0.834 123.690 122.820 0.059 0.000 1.877 19 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 19 A C 2.550 180.212 177.584 0.131 0.000 1.186 19 A CA 1.893 53.983 52.037 0.087 0.000 0.620 19 A CB -0.840 18.185 19.000 0.040 0.000 0.822 19 A HN 0.429 nan 8.150 nan 0.000 0.443 20 A N -0.578 122.284 122.820 0.071 0.000 1.902 20 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 20 A C 2.442 180.063 177.584 0.061 0.000 1.181 20 A CA 2.083 54.151 52.037 0.051 0.000 0.623 20 A CB -0.880 18.130 19.000 0.017 0.000 0.818 20 A HN 0.455 nan 8.150 nan 0.000 0.443 21 S N -1.575 114.167 115.700 0.071 0.000 2.382 21 S HA -0.168 4.301 4.470 -0.001 0.000 0.228 21 S C 1.815 176.460 174.600 0.074 0.000 1.027 21 S CA 1.466 59.702 58.200 0.060 0.000 0.991 21 S CB -0.578 62.659 63.200 0.062 0.000 0.823 21 S HN 0.731 nan 8.310 nan 0.000 0.469 22 Y N 2.333 122.640 120.300 0.011 0.000 2.145 22 Y HA -0.138 4.411 4.550 -0.001 0.000 0.286 22 Y C 1.873 177.801 175.900 0.047 0.000 1.145 22 Y CA 1.315 59.424 58.100 0.016 0.000 1.148 22 Y CB -0.514 37.961 38.460 0.026 0.000 0.981 22 Y HN 0.169 nan 8.280 nan 0.000 0.507 23 I N 0.462 121.014 120.570 -0.031 0.000 2.179 23 I HA -0.336 3.833 4.170 -0.001 0.000 0.242 23 I C 2.724 178.827 176.117 -0.024 0.000 1.088 23 I CA 1.317 62.596 61.300 -0.035 0.000 1.357 23 I CB -0.901 37.124 38.000 0.041 0.000 1.051 23 I HN 0.389 nan 8.210 nan 0.000 0.409 24 A N 0.758 123.555 122.820 -0.039 0.000 1.902 24 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 24 A C 2.526 180.031 177.584 -0.130 0.000 1.181 24 A CA 1.971 53.981 52.037 -0.045 0.000 0.623 24 A CB -0.746 18.240 19.000 -0.024 0.000 0.818 24 A HN 0.452 nan 8.150 nan 0.000 0.443 25 A N -0.737 121.969 122.820 -0.189 0.000 1.872 25 A HA 0.084 4.403 4.320 -0.001 0.000 0.214 25 A C 2.033 179.285 177.584 -0.553 0.000 1.187 25 A CA 1.378 53.239 52.037 -0.293 0.000 0.614 25 A CB -0.425 18.466 19.000 -0.181 0.000 0.826 25 A HN 0.371 nan 8.150 nan 0.000 0.442 26 L N -1.788 119.101 121.223 -0.556 0.000 2.156 26 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 26 L C 1.402 177.802 176.870 -0.784 0.000 1.095 26 L CA 1.704 56.113 54.840 -0.719 0.000 0.770 26 L CB -1.113 40.382 42.059 -0.940 0.000 0.914 26 L HN 0.574 nan 8.230 nan 0.000 0.439 27 Y N -2.007 118.086 120.300 -0.345 0.000 2.584 27 Y HA 0.221 4.771 4.550 -0.000 0.000 0.254 27 Y C 0.243 176.119 175.900 -0.039 0.000 1.177 27 Y CA -0.928 57.088 58.100 -0.141 0.000 1.216 27 Y CB -0.214 38.182 38.460 -0.107 0.000 1.172 27 Y HN 0.187 nan 8.280 nan 0.000 0.529 28 H N 0.926 120.002 119.070 0.010 0.000 2.499 28 H HA -0.149 4.407 4.556 -0.001 0.000 0.321 28 H C 0.472 175.813 175.328 0.022 0.000 1.026 28 H CA 1.143 57.191 56.048 0.001 0.000 1.077 28 H CB -1.333 28.421 29.762 -0.013 0.000 1.612 28 H HN 0.430 nan 8.280 nan 0.000 0.374 29 T N -2.542 112.059 114.554 0.078 0.000 2.938 29 T HA 0.384 4.733 4.350 -0.001 0.000 0.285 29 T C 0.266 174.983 174.700 0.027 0.000 1.028 29 T CA -1.019 61.112 62.100 0.052 0.000 1.005 29 T CB 3.037 71.922 68.868 0.029 0.000 1.157 29 T HN 0.176 nan 8.240 nan 0.000 0.550 30 D N -0.283 120.123 120.400 0.010 0.000 2.357 30 D HA 0.414 5.053 4.640 -0.001 0.000 0.242 30 D C -0.983 175.305 176.300 -0.020 0.000 1.153 30 D CA -0.407 53.590 54.000 -0.006 0.000 0.918 30 D CB 0.759 41.547 40.800 -0.019 0.000 1.181 30 D HN 0.532 nan 8.370 nan 0.000 0.435 31 L N 3.544 124.751 121.223 -0.028 0.000 2.482 31 L HA 0.467 4.807 4.340 -0.001 0.000 0.269 31 L C -1.477 175.352 176.870 -0.068 0.000 0.967 31 L CA -0.366 54.451 54.840 -0.037 0.000 0.851 31 L CB 1.313 43.364 42.059 -0.014 0.000 1.242 31 L HN 0.406 nan 8.230 nan 0.000 0.404 32 I N 4.278 124.775 120.570 -0.120 0.000 2.307 32 I HA 0.299 4.468 4.170 -0.001 0.000 0.289 32 I C -0.718 175.325 176.117 -0.124 0.000 1.021 32 I CA -0.388 60.779 61.300 -0.222 0.000 1.224 32 I CB 1.419 39.170 38.000 -0.415 0.000 1.376 32 I HN 0.566 nan 8.210 nan 0.000 0.470 33 D N 6.946 127.326 120.400 -0.033 0.000 2.454 33 D HA 0.173 4.812 4.640 -0.001 0.000 0.225 33 D C 0.622 176.983 176.300 0.101 0.000 1.081 33 D CA -0.476 53.544 54.000 0.032 0.000 0.864 33 D CB 1.377 42.210 40.800 0.055 0.000 1.040 33 D HN 0.250 nan 8.370 nan 0.000 0.517 34 L N 3.030 124.299 121.223 0.076 0.000 2.450 34 L HA -0.096 4.243 4.340 -0.001 0.000 0.224 34 L C 2.338 179.284 176.870 0.126 0.000 1.149 34 L CA 1.143 56.063 54.840 0.134 0.000 0.816 34 L CB -0.916 41.198 42.059 0.091 0.000 0.932 34 L HN 0.500 nan 8.230 nan 0.000 0.449 35 S N -2.085 113.670 115.700 0.092 0.000 2.461 35 S HA -0.059 4.410 4.470 -0.001 0.000 0.228 35 S C 1.530 176.183 174.600 0.088 0.000 1.005 35 S CA 0.798 59.044 58.200 0.077 0.000 0.942 35 S CB -0.075 63.157 63.200 0.053 0.000 0.776 35 S HN 0.598 nan 8.310 nan 0.000 0.514 36 E N -0.857 119.411 120.200 0.113 0.000 2.508 36 E HA 0.276 4.625 4.350 -0.001 0.000 0.217 36 E C -0.602 176.072 176.600 0.123 0.000 0.896 36 E CA -0.256 56.205 56.400 0.102 0.000 1.118 36 E CB 0.355 30.113 29.700 0.096 0.000 1.133 36 E HN 0.545 nan 8.360 nan 0.000 0.526 37 F N 3.378 123.336 119.950 0.012 0.000 2.467 37 F HA 0.146 4.673 4.527 -0.001 0.000 0.349 37 F C 0.044 175.846 175.800 0.004 0.000 1.182 37 F CA -1.046 56.956 58.000 0.003 0.000 1.279 37 F CB 0.350 39.351 39.000 0.001 0.000 1.626 37 F HN -0.298 nan 8.300 nan 0.000 0.596 38 V N 3.853 123.713 119.914 -0.091 0.000 2.470 38 V HA 0.320 4.439 4.120 -0.001 0.000 0.276 38 V C -0.107 175.914 176.094 -0.120 0.000 1.040 38 V CA -0.539 61.732 62.300 -0.047 0.000 1.008 38 V CB 0.508 32.307 31.823 -0.039 0.000 0.990 38 V HN 0.478 nan 8.190 nan 0.000 0.477 39 L N 6.217 127.437 121.223 -0.005 0.000 2.330 39 L HA 0.649 4.988 4.340 -0.001 0.000 0.271 39 L C -1.824 175.090 176.870 0.073 0.000 1.013 39 L CA -1.865 52.959 54.840 -0.026 0.000 0.816 39 L CB 2.304 44.373 42.059 0.015 0.000 1.287 39 L HN 0.532 nan 8.230 nan 0.000 0.435 40 P HA 0.127 nan 4.420 nan 0.000 0.274 40 P C -0.718 176.774 177.300 0.320 0.000 1.237 40 P CA -0.406 62.795 63.100 0.168 0.000 0.793 40 P CB 0.818 32.607 31.700 0.147 0.000 0.977 41 V N 2.833 122.882 119.914 0.225 0.000 2.485 41 V HA -0.064 4.055 4.120 -0.001 0.000 0.287 41 V C 0.907 177.133 176.094 0.219 0.000 1.022 41 V CA -0.102 62.330 62.300 0.220 0.000 1.067 41 V CB -1.207 30.692 31.823 0.125 0.000 0.967 41 V HN 0.465 nan 8.190 nan 0.000 0.479 42 F N 6.591 126.533 119.950 -0.014 0.000 2.635 42 F HA -0.004 4.523 4.527 -0.001 0.000 0.379 42 F C 1.172 176.895 175.800 -0.129 0.000 1.094 42 F CA 0.675 58.481 58.000 -0.323 0.000 1.300 42 F CB 0.445 39.030 39.000 -0.691 0.000 1.035 42 F HN 0.761 nan 8.300 nan 0.000 0.581 43 N N 2.617 120.789 118.700 -0.880 0.000 2.082 43 N HA 0.183 4.922 4.740 -0.001 0.000 0.228 43 N C 0.937 175.979 175.510 -0.780 0.000 1.341 43 N CA 0.329 53.007 53.050 -0.620 0.000 0.873 43 N CB 0.422 38.754 38.487 -0.259 0.000 1.137 43 N HN 0.957 nan 8.380 nan 0.000 0.505 44 G N 0.070 108.021 108.800 -1.414 0.000 2.212 44 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.266 44 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.266 44 G C -0.393 174.334 174.900 -0.289 0.000 0.978 44 G CA 0.431 45.078 45.100 -0.755 0.000 0.632 44 G HN 0.399 nan 8.290 nan 0.000 0.537 45 E N 0.207 120.257 120.200 -0.250 0.000 2.373 45 E HA 0.502 4.851 4.350 -0.001 0.000 0.267 45 E C 1.518 178.099 176.600 -0.033 0.000 1.032 45 E CA 0.328 56.667 56.400 -0.103 0.000 0.889 45 E CB 0.953 30.605 29.700 -0.080 0.000 0.984 45 E HN 0.496 nan 8.360 nan 0.000 0.425 46 A N 3.900 126.718 122.820 -0.003 0.000 1.972 46 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 46 A C 1.650 179.258 177.584 0.039 0.000 1.169 46 A CA 1.359 53.414 52.037 0.029 0.000 0.635 46 A CB -0.342 18.672 19.000 0.023 0.000 0.810 46 A HN 0.633 nan 8.150 nan 0.000 0.446 47 E N 0.315 120.529 120.200 0.023 0.000 2.333 47 E HA -0.240 4.109 4.350 -0.001 0.000 0.198 47 E C 1.601 178.227 176.600 0.043 0.000 1.007 47 E CA 1.126 57.541 56.400 0.025 0.000 0.845 47 E CB -0.562 29.145 29.700 0.012 0.000 0.766 47 E HN 0.797 nan 8.360 nan 0.000 0.507 48 Q N 0.688 120.531 119.800 0.072 0.000 2.230 48 Q HA -0.003 4.337 4.340 -0.001 0.000 0.202 48 Q C 1.934 178.016 176.000 0.138 0.000 0.963 48 Q CA 1.120 57.003 55.803 0.133 0.000 0.866 48 Q CB 0.081 28.970 28.738 0.252 0.000 0.931 48 Q HN 0.214 nan 8.270 nan 0.000 0.452 49 S N 0.912 116.695 115.700 0.137 0.000 2.515 49 S HA -0.071 4.399 4.470 -0.001 0.000 0.231 49 S C 1.352 175.988 174.600 0.060 0.000 0.987 49 S CA 0.609 58.880 58.200 0.119 0.000 0.936 49 S CB 0.036 63.308 63.200 0.119 0.000 0.766 49 S HN 0.323 nan 8.310 nan 0.000 0.528 50 E N 1.142 121.368 120.200 0.043 0.000 2.216 50 E HA 0.085 4.435 4.350 -0.001 0.000 0.192 50 E C 0.433 177.034 176.600 0.003 0.000 0.988 50 E CA 0.098 56.510 56.400 0.020 0.000 0.834 50 E CB -0.266 29.444 29.700 0.016 0.000 0.772 50 E HN 0.502 nan 8.360 nan 0.000 0.479 51 L N 2.411 123.630 121.223 -0.006 0.000 2.559 51 L HA -0.085 4.254 4.340 -0.001 0.000 0.274 51 L C 1.510 178.350 176.870 -0.049 0.000 1.205 51 L CA -0.432 54.385 54.840 -0.040 0.000 0.907 51 L CB 0.102 42.120 42.059 -0.068 0.000 1.153 51 L HN 0.061 nan 8.230 nan 0.000 0.490 52 L N 1.233 122.425 121.223 -0.052 0.000 2.376 52 L HA -0.032 4.307 4.340 -0.001 0.000 0.219 52 L C 1.908 178.750 176.870 -0.047 0.000 1.133 52 L CA 1.197 56.014 54.840 -0.038 0.000 0.816 52 L CB -0.900 41.140 42.059 -0.032 0.000 0.933 52 L HN 0.487 nan 8.230 nan 0.000 0.449 53 K N 0.299 120.631 120.400 -0.114 0.000 2.167 53 K HA 0.060 4.379 4.320 -0.001 0.000 0.203 53 K C 2.050 178.633 176.600 -0.027 0.000 1.052 53 K CA 1.036 57.227 56.287 -0.160 0.000 0.956 53 K CB -0.099 32.133 32.500 -0.448 0.000 0.735 53 K HN 0.262 nan 8.250 nan 0.000 0.451 54 V N 1.811 121.653 119.914 -0.119 0.000 2.307 54 V HA -0.247 3.873 4.120 -0.001 0.000 0.245 54 V C 2.172 178.261 176.094 -0.008 0.000 1.045 54 V CA 1.654 63.871 62.300 -0.138 0.000 1.024 54 V CB -0.422 31.281 31.823 -0.200 0.000 0.651 54 V HN 0.340 nan 8.190 nan 0.000 0.449 55 Q N -0.266 119.536 119.800 0.004 0.000 2.124 55 Q HA -0.259 4.080 4.340 -0.001 0.000 0.202 55 Q C 2.326 178.348 176.000 0.037 0.000 0.977 55 Q CA 1.862 57.679 55.803 0.022 0.000 0.850 55 Q CB -0.184 28.563 28.738 0.015 0.000 0.901 55 Q HN 0.743 nan 8.270 nan 0.000 0.429 56 E N 0.668 120.908 120.200 0.066 0.000 2.072 56 E HA -0.212 4.137 4.350 -0.001 0.000 0.191 56 E C 1.964 178.624 176.600 0.100 0.000 0.985 56 E CA 0.630 57.092 56.400 0.104 0.000 0.801 56 E CB 0.017 29.824 29.700 0.177 0.000 0.750 56 E HN 0.216 nan 8.360 nan 0.000 0.452 57 L N 1.539 122.849 121.223 0.145 0.000 1.989 57 L HA -0.191 4.149 4.340 -0.001 0.000 0.211 57 L C 2.039 178.895 176.870 -0.023 0.000 1.071 57 L CA 1.993 56.852 54.840 0.032 0.000 0.749 57 L CB -0.352 41.760 42.059 0.089 0.000 0.890 57 L HN -0.023 nan 8.230 nan 0.000 0.431 58 K N -0.986 119.416 120.400 0.003 0.000 2.063 58 K HA -0.221 4.099 4.320 -0.001 0.000 0.208 58 K C 2.215 178.782 176.600 -0.055 0.000 1.048 58 K CA 1.552 57.823 56.287 -0.026 0.000 0.928 58 K CB -0.346 32.160 32.500 0.009 0.000 0.713 58 K HN 0.421 nan 8.250 nan 0.000 0.442 59 Q N 1.234 121.018 119.800 -0.028 0.000 2.084 59 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 59 Q C 1.955 177.925 176.000 -0.050 0.000 0.978 59 Q CA 1.592 57.377 55.803 -0.031 0.000 0.844 59 Q CB 0.117 28.851 28.738 -0.007 0.000 0.898 59 Q HN 0.290 nan 8.270 nan 0.000 0.426 60 R N -0.764 119.702 120.500 -0.057 0.000 2.119 60 R HA -0.008 4.332 4.340 -0.001 0.000 0.222 60 R C 2.370 178.606 176.300 -0.106 0.000 1.088 60 R CA 0.874 56.931 56.100 -0.072 0.000 0.984 60 R CB 0.029 30.281 30.300 -0.080 0.000 0.884 60 R HN 0.066 nan 8.270 nan 0.000 0.447 61 V N 0.958 120.783 119.914 -0.148 0.000 2.453 61 V HA -0.219 3.900 4.120 -0.001 0.000 0.247 61 V C 2.563 178.512 176.094 -0.241 0.000 1.048 61 V CA 2.278 64.439 62.300 -0.232 0.000 1.049 61 V CB -0.519 31.085 31.823 -0.365 0.000 0.672 61 V HN 0.540 nan 8.190 nan 0.000 0.457 62 T N 0.266 114.706 114.554 -0.190 0.000 2.777 62 T HA -0.249 4.100 4.350 -0.001 0.000 0.266 62 T C 1.766 176.409 174.700 -0.094 0.000 1.040 62 T CA 1.643 63.654 62.100 -0.148 0.000 1.141 62 T CB -0.414 68.392 68.868 -0.104 0.000 0.868 62 T HN 0.664 nan 8.240 nan 0.000 0.444 63 K N 1.916 122.271 120.400 -0.074 0.000 2.366 63 K HA 0.376 4.696 4.320 -0.001 0.000 0.198 63 K C 1.068 177.643 176.600 -0.042 0.000 1.044 63 K CA 0.415 56.674 56.287 -0.047 0.000 0.973 63 K CB -0.304 32.175 32.500 -0.035 0.000 0.767 63 K HN 0.395 nan 8.250 nan 0.000 0.475 64 A N 3.063 125.848 122.820 -0.058 0.000 2.492 64 A HA 0.020 4.340 4.320 -0.001 0.000 0.254 64 A C 0.450 178.018 177.584 -0.025 0.000 1.091 64 A CA -0.095 51.917 52.037 -0.043 0.000 0.768 64 A CB 0.223 19.189 19.000 -0.057 0.000 1.028 64 A HN 0.553 nan 8.150 nan 0.000 0.498 65 D N 1.274 121.670 120.400 -0.006 0.000 2.323 65 D HA 0.313 4.953 4.640 -0.001 0.000 0.209 65 D C 0.368 176.683 176.300 0.024 0.000 0.973 65 D CA 1.060 55.067 54.000 0.011 0.000 0.874 65 D CB 0.009 40.818 40.800 0.015 0.000 0.930 65 D HN 0.796 nan 8.370 nan 0.000 0.521 66 A N -0.333 122.496 122.820 0.016 0.000 2.594 66 A HA 0.603 4.922 4.320 -0.001 0.000 0.296 66 A C -1.597 175.992 177.584 0.010 0.000 1.061 66 A CA -0.828 51.223 52.037 0.023 0.000 0.689 66 A CB 0.953 19.968 19.000 0.024 0.000 1.280 66 A HN 0.104 nan 8.150 nan 0.000 0.406 67 I N 1.713 122.295 120.570 0.020 0.000 2.436 67 I HA 0.403 4.573 4.170 -0.001 0.000 0.289 67 I C -0.714 175.400 176.117 -0.006 0.000 1.010 67 I CA -1.053 60.258 61.300 0.018 0.000 1.098 67 I CB 2.150 40.195 38.000 0.076 0.000 1.266 67 I HN 0.339 nan 8.210 nan 0.000 0.434 68 V N 7.016 126.913 119.914 -0.027 0.000 2.334 68 V HA 0.206 4.325 4.120 -0.001 0.000 0.267 68 V C -0.135 175.938 176.094 -0.034 0.000 1.040 68 V CA -0.456 61.816 62.300 -0.047 0.000 0.866 68 V CB 1.186 32.968 31.823 -0.069 0.000 1.019 68 V HN 0.382 nan 8.190 nan 0.000 0.468 69 L N 7.388 128.589 121.223 -0.036 0.000 2.259 69 L HA 0.538 4.877 4.340 -0.001 0.000 0.288 69 L C -0.491 176.347 176.870 -0.052 0.000 1.051 69 L CA 0.229 55.047 54.840 -0.036 0.000 0.824 69 L CB 0.762 42.797 42.059 -0.040 0.000 1.206 69 L HN 0.450 nan 8.230 nan 0.000 0.429 70 L N 3.985 125.178 121.223 -0.050 0.000 2.334 70 L HA 0.761 5.101 4.340 -0.001 0.000 0.275 70 L C 0.150 176.973 176.870 -0.077 0.000 1.036 70 L CA 0.063 54.868 54.840 -0.058 0.000 0.807 70 L CB 1.811 43.845 42.059 -0.043 0.000 1.231 70 L HN 0.615 nan 8.230 nan 0.000 0.438 71 S N 2.350 117.989 115.700 -0.101 0.000 2.535 71 S HA 0.720 5.189 4.470 -0.001 0.000 0.272 71 S C -2.968 171.514 174.600 -0.197 0.000 1.149 71 S CA -1.089 57.020 58.200 -0.152 0.000 0.888 71 S CB 2.064 65.174 63.200 -0.149 0.000 1.110 71 S HN 0.301 nan 8.310 nan 0.000 0.463 72 P HA 0.260 nan 4.420 nan 0.000 0.276 72 P C -1.124 175.927 177.300 -0.416 0.000 1.244 72 P CA -0.290 62.584 63.100 -0.377 0.000 0.801 72 P CB 0.421 31.761 31.700 -0.600 0.000 1.006 73 E N 1.890 121.954 120.200 -0.226 0.000 2.052 73 E HA 0.151 4.501 4.350 -0.001 0.000 0.283 73 E C -1.094 175.504 176.600 -0.004 0.000 1.071 73 E CA -0.380 55.947 56.400 -0.122 0.000 0.851 73 E CB -0.139 29.539 29.700 -0.037 0.000 1.066 73 E HN 0.404 nan 8.360 nan 0.000 0.396 74 Y N 3.924 124.163 120.300 -0.102 0.000 2.353 74 Y HA 0.159 4.708 4.550 -0.001 0.000 0.340 74 Y C -0.013 175.793 175.900 -0.156 0.000 0.972 74 Y CA -1.455 56.509 58.100 -0.226 0.000 1.157 74 Y CB 0.869 39.195 38.460 -0.223 0.000 1.157 74 Y HN 0.643 nan 8.280 nan 0.000 0.495 75 H N 1.274 120.436 119.070 0.154 0.000 2.677 75 H HA -0.186 4.370 4.556 -0.001 0.000 0.321 75 H C 0.566 175.929 175.328 0.058 0.000 1.171 75 H CA 0.511 56.605 56.048 0.077 0.000 1.139 75 H CB -1.794 28.003 29.762 0.058 0.000 1.515 75 H HN 0.834 nan 8.280 nan 0.000 0.423 76 S N -2.302 113.475 115.700 0.129 0.000 3.641 76 S HA -0.103 4.367 4.470 -0.001 0.000 0.346 76 S C 1.047 175.679 174.600 0.054 0.000 1.074 76 S CA 1.179 59.423 58.200 0.073 0.000 1.026 76 S CB -1.008 62.231 63.200 0.065 0.000 0.908 76 S HN 1.322 nan 8.310 nan 0.000 0.479 77 G N -0.016 108.814 108.800 0.050 0.000 2.608 77 G HA2 0.629 4.589 3.960 -0.001 0.000 0.291 77 G HA3 0.629 4.589 3.960 -0.001 0.000 0.291 77 G C -0.474 174.415 174.900 -0.017 0.000 1.425 77 G CA -0.491 44.622 45.100 0.021 0.000 0.787 77 G HN 0.561 nan 8.290 nan 0.000 0.484 78 M N 0.527 120.101 119.600 -0.042 0.000 2.207 78 M HA 0.550 5.030 4.480 -0.001 0.000 0.311 78 M C 0.822 177.079 176.300 -0.073 0.000 1.127 78 M CA -0.201 55.044 55.300 -0.092 0.000 1.181 78 M CB 0.775 33.326 32.600 -0.082 0.000 1.409 78 M HN 0.788 nan 8.290 nan 0.000 0.461 79 S N 1.432 117.036 115.700 -0.161 0.000 2.568 79 S HA 0.236 4.706 4.470 -0.001 0.000 0.282 79 S C 1.115 175.755 174.600 0.067 0.000 1.338 79 S CA -0.355 57.817 58.200 -0.046 0.000 1.045 79 S CB 0.707 63.810 63.200 -0.162 0.000 0.873 79 S HN 0.934 nan 8.310 nan 0.000 0.516 80 G N 1.563 110.454 108.800 0.153 0.000 2.448 80 G HA2 0.013 3.972 3.960 -0.001 0.000 0.219 80 G HA3 0.013 3.972 3.960 -0.001 0.000 0.219 80 G C 1.491 176.454 174.900 0.105 0.000 1.127 80 G CA 0.617 45.786 45.100 0.115 0.000 0.766 80 G HN 1.108 nan 8.290 nan 0.000 0.552 81 A N 0.448 123.339 122.820 0.119 0.000 1.902 81 A HA 0.069 4.389 4.320 -0.001 0.000 0.217 81 A C 2.317 179.962 177.584 0.101 0.000 1.181 81 A CA 1.654 53.762 52.037 0.119 0.000 0.623 81 A CB -0.394 18.678 19.000 0.119 0.000 0.818 81 A HN 0.440 nan 8.150 nan 0.000 0.443 82 L N -0.430 120.826 121.223 0.055 0.000 2.044 82 L HA -0.033 4.307 4.340 -0.001 0.000 0.205 82 L C 2.196 179.085 176.870 0.033 0.000 1.075 82 L CA 2.611 57.470 54.840 0.032 0.000 0.747 82 L CB -0.623 41.423 42.059 -0.021 0.000 0.903 82 L HN 0.292 nan 8.230 nan 0.000 0.435 83 K N 0.156 120.566 120.400 0.017 0.000 2.097 83 K HA -0.219 4.101 4.320 -0.001 0.000 0.206 83 K C 2.049 178.652 176.600 0.005 0.000 1.049 83 K CA 1.773 58.056 56.287 -0.007 0.000 0.933 83 K CB -0.617 31.878 32.500 -0.009 0.000 0.717 83 K HN 0.481 nan 8.250 nan 0.000 0.442 84 N N -0.041 118.695 118.700 0.059 0.000 2.120 84 N HA -0.121 4.618 4.740 -0.001 0.000 0.188 84 N C 1.472 177.104 175.510 0.203 0.000 1.024 84 N CA 1.784 54.892 53.050 0.097 0.000 0.852 84 N CB -0.399 38.192 38.487 0.173 0.000 1.003 84 N HN 0.260 nan 8.380 nan 0.000 0.424 85 A N 0.407 123.380 122.820 0.256 0.000 1.933 85 A HA -0.045 4.275 4.320 -0.001 0.000 0.218 85 A C 2.268 180.027 177.584 0.293 0.000 1.175 85 A CA 1.037 53.286 52.037 0.352 0.000 0.628 85 A CB -0.768 18.360 19.000 0.214 0.000 0.814 85 A HN 0.389 nan 8.150 nan 0.000 0.444 86 L N -0.582 120.720 121.223 0.132 0.000 2.201 86 L HA -0.135 4.204 4.340 -0.001 0.000 0.212 86 L C 1.573 178.433 176.870 -0.018 0.000 1.105 86 L CA 0.959 55.842 54.840 0.072 0.000 0.775 86 L CB -0.558 41.477 42.059 -0.040 0.000 0.913 86 L HN 0.258 nan 8.230 nan 0.000 0.440 87 D N -0.092 120.212 120.400 -0.160 0.000 2.264 87 D HA -0.137 4.503 4.640 -0.001 0.000 0.208 87 D C 1.926 177.821 176.300 -0.674 0.000 0.966 87 D CA 1.190 54.882 54.000 -0.513 0.000 0.864 87 D CB -0.063 40.279 40.800 -0.763 0.000 0.933 87 D HN 0.262 nan 8.370 nan 0.000 0.499 88 F N 0.210 120.035 119.950 -0.209 0.000 2.558 88 F HA 0.080 4.607 4.527 -0.000 0.000 0.298 88 F C 1.327 177.131 175.800 0.007 0.000 1.119 88 F CA 0.291 58.271 58.000 -0.034 0.000 1.451 88 F CB 0.134 39.196 39.000 0.104 0.000 1.091 88 F HN -0.153 nan 8.300 nan 0.000 0.563 89 L N -1.466 119.859 121.223 0.169 0.000 2.421 89 L HA 0.600 4.940 4.340 -0.001 0.000 0.267 89 L C 0.322 177.273 176.870 0.136 0.000 1.036 89 L CA -0.704 54.247 54.840 0.186 0.000 0.829 89 L CB 1.391 43.642 42.059 0.320 0.000 1.437 89 L HN -0.082 nan 8.230 nan 0.000 0.488 90 S N -2.346 113.466 115.700 0.187 0.000 2.757 90 S HA 0.150 4.620 4.470 -0.001 0.000 0.285 90 S C 0.395 175.125 174.600 0.215 0.000 1.196 90 S CA 0.014 58.302 58.200 0.146 0.000 0.856 90 S CB 0.878 64.122 63.200 0.074 0.000 1.212 90 S HN 0.636 nan 8.310 nan 0.000 0.516 91 S N -0.202 115.581 115.700 0.137 0.000 2.442 91 S HA -0.133 4.336 4.470 -0.001 0.000 0.236 91 S C 1.396 176.029 174.600 0.055 0.000 1.007 91 S CA 1.416 59.691 58.200 0.127 0.000 0.965 91 S CB -0.830 62.414 63.200 0.074 0.000 0.773 91 S HN 0.773 nan 8.310 nan 0.000 0.504 92 E N 0.746 120.966 120.200 0.034 0.000 2.209 92 E HA -0.223 4.127 4.350 -0.001 0.000 0.196 92 E C 1.766 178.343 176.600 -0.040 0.000 0.993 92 E CA 1.260 57.655 56.400 -0.008 0.000 0.819 92 E CB -0.042 29.659 29.700 0.002 0.000 0.745 92 E HN 0.642 nan 8.360 nan 0.000 0.477 93 Q N -1.549 118.214 119.800 -0.061 0.000 2.396 93 Q HA 0.122 4.461 4.340 -0.001 0.000 0.220 93 Q C 0.854 176.638 176.000 -0.359 0.000 0.900 93 Q CA 0.599 56.252 55.803 -0.251 0.000 0.925 93 Q CB 0.343 28.837 28.738 -0.407 0.000 1.065 93 Q HN 0.261 nan 8.270 nan 0.000 0.535 94 F N 0.138 120.082 119.950 -0.010 0.000 2.720 94 F HA 0.248 4.774 4.527 -0.000 0.000 0.301 94 F C 0.529 176.329 175.800 0.000 0.000 1.103 94 F CA -0.530 57.469 58.000 -0.000 0.000 1.291 94 F CB 0.641 39.641 39.000 0.001 0.000 1.086 94 F HN -0.235 nan 8.300 nan 0.000 0.592 95 K N 0.897 121.350 120.400 0.088 0.000 2.437 95 K HA -0.149 4.170 4.320 -0.001 0.000 0.277 95 K C -0.353 176.249 176.600 0.004 0.000 1.073 95 K CA 0.391 56.622 56.287 -0.094 0.000 1.105 95 K CB -0.193 32.116 32.500 -0.319 0.000 0.881 95 K HN 0.210 nan 8.250 nan 0.000 0.475 96 Y N -0.180 120.217 120.300 0.162 0.000 4.753 96 Y HA -0.297 4.252 4.550 -0.001 0.000 0.232 96 Y C 0.053 176.021 175.900 0.114 0.000 1.029 96 Y CA 1.127 59.310 58.100 0.137 0.000 1.996 96 Y CB -1.987 36.519 38.460 0.076 0.000 1.602 96 Y HN 0.597 nan 8.280 nan 0.000 0.621 97 K N 2.641 123.183 120.400 0.238 0.000 2.383 97 K HA 0.287 4.607 4.320 -0.001 0.000 0.286 97 K C -2.646 174.052 176.600 0.164 0.000 1.051 97 K CA -1.641 54.752 56.287 0.178 0.000 0.974 97 K CB 0.610 33.212 32.500 0.170 0.000 0.968 97 K HN -0.112 nan 8.250 nan 0.000 0.475 98 P HA 0.006 nan 4.420 nan 0.000 0.267 98 P C -1.208 176.117 177.300 0.040 0.000 1.209 98 P CA -0.228 62.922 63.100 0.083 0.000 0.763 98 P CB 0.834 32.596 31.700 0.104 0.000 0.816 99 V N 3.224 123.128 119.914 -0.016 0.000 2.638 99 V HA 0.682 4.802 4.120 -0.001 0.000 0.306 99 V C -0.064 175.974 176.094 -0.093 0.000 1.052 99 V CA -0.855 61.431 62.300 -0.025 0.000 0.885 99 V CB 1.979 33.802 31.823 0.000 0.000 0.999 99 V HN 0.572 nan 8.190 nan 0.000 0.424 100 A N 5.669 128.439 122.820 -0.084 0.000 2.317 100 A HA 0.907 5.226 4.320 -0.001 0.000 0.327 100 A C -0.860 176.671 177.584 -0.088 0.000 1.178 100 A CA -0.534 51.440 52.037 -0.106 0.000 0.817 100 A CB 0.822 19.760 19.000 -0.105 0.000 1.189 100 A HN 0.801 nan 8.150 nan 0.000 0.489 101 L N 2.506 123.674 121.223 -0.093 0.000 2.295 101 L HA 0.653 4.993 4.340 -0.001 0.000 0.285 101 L C -0.583 176.242 176.870 -0.075 0.000 1.035 101 L CA -0.448 54.343 54.840 -0.083 0.000 0.806 101 L CB 1.461 43.468 42.059 -0.086 0.000 1.214 101 L HN 0.703 nan 8.230 nan 0.000 0.426 102 L N 3.020 124.201 121.223 -0.069 0.000 2.470 102 L HA 0.820 5.159 4.340 -0.001 0.000 0.268 102 L C -1.003 175.828 176.870 -0.065 0.000 0.964 102 L CA -0.217 54.585 54.840 -0.063 0.000 0.839 102 L CB 1.870 43.896 42.059 -0.055 0.000 1.276 102 L HN 0.741 nan 8.230 nan 0.000 0.403 103 A N 4.476 127.260 122.820 -0.061 0.000 2.365 103 A HA 0.815 5.135 4.320 -0.001 0.000 0.318 103 A C -1.359 176.196 177.584 -0.049 0.000 1.091 103 A CA -0.515 51.482 52.037 -0.066 0.000 0.763 103 A CB 1.947 20.909 19.000 -0.064 0.000 1.248 103 A HN 0.408 nan 8.150 nan 0.000 0.442 104 V N 1.647 121.525 119.914 -0.058 0.000 2.384 104 V HA 0.706 4.825 4.120 -0.001 0.000 0.287 104 V C 0.508 176.584 176.094 -0.029 0.000 1.020 104 V CA 0.026 62.308 62.300 -0.030 0.000 0.850 104 V CB 0.916 32.721 31.823 -0.031 0.000 0.987 104 V HN 1.263 nan 8.190 nan 0.000 0.436 105 A N 3.385 126.207 122.820 0.002 0.000 2.387 105 A HA 0.813 5.133 4.320 -0.001 0.000 0.298 105 A C 1.283 178.880 177.584 0.021 0.000 1.165 105 A CA 0.029 52.072 52.037 0.009 0.000 0.814 105 A CB 1.340 20.346 19.000 0.011 0.000 1.357 105 A HN 0.905 nan 8.150 nan 0.000 0.443 106 G N -1.375 107.440 108.800 0.026 0.000 2.484 106 G HA2 0.353 4.313 3.960 -0.001 0.000 0.218 106 G HA3 0.353 4.313 3.960 -0.001 0.000 0.218 106 G C 1.088 175.996 174.900 0.013 0.000 1.130 106 G CA 1.200 46.314 45.100 0.024 0.000 0.784 106 G HN 2.286 nan 8.290 nan 0.000 0.543 107 G N -1.639 107.168 108.800 0.011 0.000 2.421 107 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.188 107 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.188 107 G C 1.022 175.924 174.900 0.003 0.000 1.001 107 G CA 0.487 45.587 45.100 0.001 0.000 0.693 107 G HN 0.865 nan 8.290 nan 0.000 0.479 108 G N 0.383 109.189 108.800 0.010 0.000 3.078 108 G HA2 0.335 4.295 3.960 -0.001 0.000 0.163 108 G HA3 0.335 4.295 3.960 -0.001 0.000 0.163 108 G C 0.472 175.379 174.900 0.012 0.000 1.894 108 G CA 1.127 46.233 45.100 0.010 0.000 0.951 108 G HN 0.173 nan 8.290 nan 0.000 0.446 109 D N 0.678 121.086 120.400 0.014 0.000 2.388 109 D HA 0.224 4.863 4.640 -0.001 0.000 0.221 109 D C 1.101 177.410 176.300 0.014 0.000 1.133 109 D CA 0.033 54.041 54.000 0.013 0.000 0.831 109 D CB 0.306 41.113 40.800 0.011 0.000 0.962 109 D HN 0.283 nan 8.370 nan 0.000 0.502 110 G N -0.818 107.992 108.800 0.016 0.000 2.507 110 G HA2 0.459 4.419 3.960 -0.001 0.000 0.271 110 G HA3 0.459 4.419 3.960 -0.001 0.000 0.271 110 G C 0.959 175.864 174.900 0.009 0.000 1.189 110 G CA 0.207 45.316 45.100 0.016 0.000 0.859 110 G HN 0.216 nan 8.290 nan 0.000 0.542 111 G N -0.101 108.700 108.800 0.000 0.000 3.031 111 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.198 111 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.198 111 G C 1.298 176.187 174.900 -0.018 0.000 1.242 111 G CA 0.371 45.465 45.100 -0.011 0.000 0.878 111 G HN 0.498 nan 8.290 nan 0.000 0.493 112 I N 2.319 122.882 120.570 -0.012 0.000 2.226 112 I HA -0.086 4.084 4.170 -0.001 0.000 0.245 112 I C 2.450 178.555 176.117 -0.020 0.000 1.100 112 I CA 1.751 63.041 61.300 -0.017 0.000 1.374 112 I CB -1.145 36.847 38.000 -0.012 0.000 1.057 112 I HN 0.266 nan 8.210 nan 0.000 0.413 113 N N 1.195 119.887 118.700 -0.013 0.000 2.120 113 N HA -0.119 4.620 4.740 -0.001 0.000 0.188 113 N C 1.911 177.409 175.510 -0.021 0.000 1.024 113 N CA 1.621 54.664 53.050 -0.011 0.000 0.852 113 N CB -0.140 38.349 38.487 0.004 0.000 1.003 113 N HN 0.357 nan 8.380 nan 0.000 0.424 114 A N 1.267 124.070 122.820 -0.028 0.000 1.898 114 A HA -0.038 4.282 4.320 -0.001 0.000 0.216 114 A C 2.426 179.976 177.584 -0.057 0.000 1.181 114 A CA 0.808 52.816 52.037 -0.048 0.000 0.620 114 A CB -0.672 18.288 19.000 -0.067 0.000 0.819 114 A HN 0.195 nan 8.150 nan 0.000 0.442 115 L N -0.273 120.918 121.223 -0.053 0.000 2.017 115 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 115 L C 2.371 179.205 176.870 -0.059 0.000 1.073 115 L CA 1.454 56.259 54.840 -0.058 0.000 0.745 115 L CB -0.758 41.270 42.059 -0.052 0.000 0.894 115 L HN 0.365 nan 8.230 nan 0.000 0.432 116 N N 0.131 118.802 118.700 -0.049 0.000 2.120 116 N HA -0.229 4.510 4.740 -0.001 0.000 0.188 116 N C 1.560 177.037 175.510 -0.055 0.000 1.024 116 N CA 1.484 54.505 53.050 -0.049 0.000 0.852 116 N CB -0.729 37.736 38.487 -0.037 0.000 1.003 116 N HN 0.395 nan 8.380 nan 0.000 0.424 117 N N 0.438 119.108 118.700 -0.050 0.000 2.069 117 N HA -0.144 4.596 4.740 -0.001 0.000 0.191 117 N C 1.574 177.039 175.510 -0.075 0.000 1.031 117 N CA 1.177 54.194 53.050 -0.054 0.000 0.852 117 N CB 0.004 38.465 38.487 -0.043 0.000 1.018 117 N HN 0.186 nan 8.380 nan 0.000 0.423 118 M N 0.110 119.661 119.600 -0.082 0.000 2.175 118 M HA -0.086 4.394 4.480 -0.001 0.000 0.264 118 M C 2.438 178.668 176.300 -0.116 0.000 1.063 118 M CA 1.040 56.277 55.300 -0.104 0.000 1.119 118 M CB -0.186 32.355 32.600 -0.099 0.000 1.377 118 M HN 0.134 nan 8.290 nan 0.000 0.415 119 R N 0.073 120.513 120.500 -0.099 0.000 2.075 119 R HA -0.112 4.228 4.340 -0.001 0.000 0.232 119 R C 1.918 178.155 176.300 -0.105 0.000 1.126 119 R CA 1.887 57.927 56.100 -0.100 0.000 0.963 119 R CB -0.238 30.011 30.300 -0.084 0.000 0.858 119 R HN 0.259 nan 8.270 nan 0.000 0.435 120 T N 0.232 114.730 114.554 -0.093 0.000 2.746 120 T HA -0.087 4.262 4.350 -0.001 0.000 0.267 120 T C 1.791 176.425 174.700 -0.110 0.000 1.039 120 T CA 1.411 63.456 62.100 -0.091 0.000 1.142 120 T CB -0.094 68.730 68.868 -0.073 0.000 0.866 120 T HN 0.034 nan 8.240 nan 0.000 0.444 121 V N 1.524 121.364 119.914 -0.122 0.000 2.358 121 V HA -0.123 3.997 4.120 -0.001 0.000 0.246 121 V C 2.591 178.562 176.094 -0.205 0.000 1.047 121 V CA 1.229 63.438 62.300 -0.150 0.000 1.035 121 V CB -0.508 31.224 31.823 -0.152 0.000 0.658 121 V HN 0.414 nan 8.190 nan 0.000 0.452 122 M N -0.521 118.945 119.600 -0.222 0.000 2.117 122 M HA -0.140 4.339 4.480 -0.001 0.000 0.262 122 M C 2.300 178.486 176.300 -0.189 0.000 1.065 122 M CA 1.616 56.754 55.300 -0.271 0.000 1.114 122 M CB -1.282 31.185 32.600 -0.222 0.000 1.361 122 M HN 0.253 nan 8.290 nan 0.000 0.408 123 R N 0.046 120.455 120.500 -0.150 0.000 2.120 123 R HA -0.099 4.240 4.340 -0.001 0.000 0.234 123 R C 2.056 178.261 176.300 -0.159 0.000 1.123 123 R CA 1.515 57.526 56.100 -0.147 0.000 0.975 123 R CB -0.447 29.771 30.300 -0.136 0.000 0.866 123 R HN 0.451 nan 8.270 nan 0.000 0.446 124 G N 0.149 108.866 108.800 -0.139 0.000 2.432 124 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.219 124 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.219 124 G C 1.125 175.979 174.900 -0.077 0.000 1.135 124 G CA 0.979 46.012 45.100 -0.113 0.000 0.767 124 G HN 0.343 nan 8.290 nan 0.000 0.550 125 V N -4.710 115.151 119.914 -0.088 0.000 3.342 125 V HA 0.430 4.550 4.120 -0.001 0.000 0.322 125 V C 0.911 177.080 176.094 0.124 0.000 1.370 125 V CA -0.706 61.594 62.300 0.001 0.000 1.170 125 V CB -1.192 30.590 31.823 -0.069 0.000 1.101 125 V HN 0.331 nan 8.190 nan 0.000 0.442 126 Y N -0.178 120.071 120.300 -0.085 0.000 4.569 126 Y HA -0.242 4.308 4.550 0.000 0.000 0.237 126 Y C 1.079 176.930 175.900 -0.082 0.000 1.090 126 Y CA -0.076 57.956 58.100 -0.113 0.000 2.052 126 Y CB -1.454 36.898 38.460 -0.181 0.000 1.621 126 Y HN 0.738 nan 8.280 nan 0.000 0.682 127 A N 0.896 123.779 122.820 0.105 0.000 2.332 127 A HA 0.482 4.802 4.320 -0.001 0.000 0.258 127 A C 0.527 178.175 177.584 0.106 0.000 1.087 127 A CA 0.183 52.299 52.037 0.132 0.000 0.802 127 A CB 0.235 19.274 19.000 0.066 0.000 1.042 127 A HN 0.435 nan 8.150 nan 0.000 0.489 128 N N 1.329 120.115 118.700 0.143 0.000 2.645 128 N HA 0.310 5.050 4.740 -0.001 0.000 0.233 128 N C -1.026 174.477 175.510 -0.012 0.000 1.058 128 N CA -0.204 52.915 53.050 0.114 0.000 0.942 128 N CB 0.241 38.853 38.487 0.208 0.000 1.210 128 N HN 0.255 nan 8.380 nan 0.000 0.512 129 V N 5.387 125.263 119.914 -0.063 0.000 2.427 129 V HA 0.168 4.287 4.120 -0.001 0.000 0.268 129 V C 1.272 177.221 176.094 -0.241 0.000 1.046 129 V CA -0.786 61.433 62.300 -0.135 0.000 0.970 129 V CB -0.189 31.567 31.823 -0.112 0.000 1.001 129 V HN 0.505 nan 8.190 nan 0.000 0.476 130 I N 4.049 124.384 120.570 -0.392 0.000 2.938 130 I HA 0.257 4.426 4.170 -0.001 0.000 0.285 130 I C -1.476 174.445 176.117 -0.326 0.000 1.182 130 I CA -1.357 59.555 61.300 -0.646 0.000 1.388 130 I CB 0.266 37.770 38.000 -0.827 0.000 1.390 130 I HN 0.338 nan 8.210 nan 0.000 0.600 131 P HA -0.158 nan 4.420 nan 0.000 0.214 131 P C -0.036 177.212 177.300 -0.086 0.000 1.163 131 P CA 1.289 64.330 63.100 -0.098 0.000 0.883 131 P CB 0.017 31.710 31.700 -0.012 0.000 0.788 132 K N 1.346 121.697 120.400 -0.083 0.000 2.447 132 K HA 0.004 4.324 4.320 -0.001 0.000 0.281 132 K C 0.093 176.645 176.600 -0.080 0.000 1.031 132 K CA 0.115 56.365 56.287 -0.062 0.000 1.019 132 K CB -0.072 32.404 32.500 -0.040 0.000 0.918 132 K HN 0.172 nan 8.250 nan 0.000 0.476 133 Q N 3.266 123.026 119.800 -0.065 0.000 2.423 133 Q HA 0.515 4.854 4.340 -0.001 0.000 0.278 133 Q C -1.522 174.441 176.000 -0.061 0.000 1.097 133 Q CA -1.266 54.496 55.803 -0.069 0.000 0.809 133 Q CB 1.506 30.204 28.738 -0.066 0.000 1.391 133 Q HN 0.344 nan 8.270 nan 0.000 0.428 134 L N 1.315 122.499 121.223 -0.065 0.000 2.365 134 L HA 0.541 4.880 4.340 -0.001 0.000 0.273 134 L C -1.069 175.762 176.870 -0.064 0.000 1.000 134 L CA -0.745 54.052 54.840 -0.070 0.000 0.819 134 L CB 2.415 44.425 42.059 -0.082 0.000 1.284 134 L HN 0.641 nan 8.230 nan 0.000 0.418 135 V N 4.835 124.713 119.914 -0.059 0.000 2.384 135 V HA 0.476 4.596 4.120 -0.001 0.000 0.287 135 V C -0.123 175.954 176.094 -0.028 0.000 1.020 135 V CA -0.606 61.675 62.300 -0.032 0.000 0.850 135 V CB 1.556 33.376 31.823 -0.006 0.000 0.987 135 V HN 0.464 nan 8.190 nan 0.000 0.436 136 L N 5.435 126.659 121.223 0.001 0.000 2.309 136 L HA 0.625 4.964 4.340 -0.001 0.000 0.282 136 L C 0.099 177.086 176.870 0.194 0.000 1.036 136 L CA -0.610 54.286 54.840 0.092 0.000 0.806 136 L CB 1.549 43.624 42.059 0.026 0.000 1.220 136 L HN 0.556 nan 8.230 nan 0.000 0.429 137 K N 2.666 123.300 120.400 0.390 0.000 2.280 137 K HA 0.412 4.731 4.320 -0.001 0.000 0.234 137 K C -1.816 174.786 176.600 0.004 0.000 1.028 137 K CA -1.725 54.623 56.287 0.101 0.000 0.882 137 K CB 1.540 34.044 32.500 0.007 0.000 1.194 137 K HN 0.122 nan 8.250 nan 0.000 0.458 138 P HA -0.218 nan 4.420 nan 0.000 0.217 138 P C 1.349 178.598 177.300 -0.084 0.000 1.151 138 P CA 0.885 63.962 63.100 -0.038 0.000 0.849 138 P CB 0.198 31.878 31.700 -0.033 0.000 0.787 139 V N -0.941 118.860 119.914 -0.188 0.000 2.720 139 V HA -0.231 3.888 4.120 -0.001 0.000 0.256 139 V C 1.615 177.569 176.094 -0.233 0.000 1.082 139 V CA 1.960 64.118 62.300 -0.237 0.000 1.101 139 V CB -1.165 30.468 31.823 -0.316 0.000 0.693 139 V HN 0.254 nan 8.190 nan 0.000 0.479 140 H N -0.991 118.061 119.070 -0.030 0.000 2.548 140 H HA 0.293 4.848 4.556 -0.001 0.000 0.265 140 H C 0.115 175.407 175.328 -0.060 0.000 0.969 140 H CA -0.165 55.855 56.048 -0.046 0.000 1.155 140 H CB 0.357 30.092 29.762 -0.044 0.000 1.394 140 H HN 0.263 nan 8.280 nan 0.000 0.570 141 I N 1.334 121.924 120.570 0.034 0.000 2.378 141 I HA 0.075 4.244 4.170 -0.001 0.000 0.291 141 I C -0.293 175.818 176.117 -0.010 0.000 0.992 141 I CA -0.798 60.505 61.300 0.006 0.000 1.154 141 I CB 1.566 39.575 38.000 0.013 0.000 1.315 141 I HN 0.092 nan 8.210 nan 0.000 0.448 142 D N 6.523 126.912 120.400 -0.018 0.000 2.485 142 D HA 0.211 4.850 4.640 -0.001 0.000 0.221 142 D C 0.970 177.269 176.300 -0.001 0.000 1.112 142 D CA -0.284 53.708 54.000 -0.013 0.000 0.911 142 D CB 1.148 41.935 40.800 -0.021 0.000 1.019 142 D HN 0.240 nan 8.370 nan 0.000 0.516 143 V N 3.671 123.588 119.914 0.006 0.000 2.261 143 V HA -0.211 3.909 4.120 -0.001 0.000 0.246 143 V C 2.442 178.548 176.094 0.019 0.000 1.047 143 V CA 1.913 64.224 62.300 0.018 0.000 1.015 143 V CB -0.446 31.391 31.823 0.023 0.000 0.642 143 V HN 0.646 nan 8.190 nan 0.000 0.446 144 E N 0.374 120.581 120.200 0.013 0.000 2.333 144 E HA -0.215 4.134 4.350 -0.001 0.000 0.198 144 E C 1.051 177.659 176.600 0.013 0.000 1.007 144 E CA 1.228 57.636 56.400 0.013 0.000 0.845 144 E CB -0.492 29.213 29.700 0.008 0.000 0.766 144 E HN 0.587 nan 8.360 nan 0.000 0.507 145 N N 0.680 119.387 118.700 0.012 0.000 2.203 145 N HA 0.223 4.963 4.740 -0.001 0.000 0.207 145 N C 0.044 175.566 175.510 0.020 0.000 1.130 145 N CA 0.714 53.772 53.050 0.013 0.000 0.861 145 N CB 0.974 39.466 38.487 0.008 0.000 1.005 145 N HN 0.252 nan 8.380 nan 0.000 0.507 146 A N 0.194 123.028 122.820 0.023 0.000 2.704 146 A HA -0.188 4.131 4.320 -0.001 0.000 0.299 146 A C 0.557 178.164 177.584 0.038 0.000 1.507 146 A CA 1.674 53.731 52.037 0.033 0.000 0.776 146 A CB -2.029 16.994 19.000 0.038 0.000 1.027 146 A HN 0.327 nan 8.150 nan 0.000 0.475 147 T N -2.405 112.160 114.554 0.018 0.000 2.731 147 T HA 0.612 4.961 4.350 -0.001 0.000 0.300 147 T C 0.005 174.662 174.700 -0.071 0.000 1.283 147 T CA 0.247 62.349 62.100 0.003 0.000 1.005 147 T CB 1.258 70.136 68.868 0.016 0.000 1.420 147 T HN 1.748 nan 8.240 nan 0.000 0.503 148 V N 1.118 120.904 119.914 -0.213 0.000 2.785 148 V HA 0.920 5.039 4.120 -0.001 0.000 0.300 148 V C 0.655 176.630 176.094 -0.199 0.000 1.062 148 V CA -0.510 61.635 62.300 -0.258 0.000 1.029 148 V CB 0.360 31.882 31.823 -0.502 0.000 1.024 148 V HN 1.142 nan 8.190 nan 0.000 0.477 149 A N 2.107 124.863 122.820 -0.106 0.000 2.366 149 A HA 0.366 4.685 4.320 -0.001 0.000 0.249 149 A C 1.148 178.689 177.584 -0.071 0.000 1.084 149 A CA -0.229 51.773 52.037 -0.058 0.000 0.794 149 A CB 0.063 19.059 19.000 -0.006 0.000 1.034 149 A HN 0.977 nan 8.150 nan 0.000 0.491 150 E N 1.181 121.358 120.200 -0.039 0.000 2.204 150 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 150 E C 1.343 177.940 176.600 -0.004 0.000 0.990 150 E CA 1.580 57.965 56.400 -0.023 0.000 0.821 150 E CB -0.286 29.411 29.700 -0.005 0.000 0.750 150 E HN 0.859 nan 8.360 nan 0.000 0.477 151 N N 0.661 119.373 118.700 0.019 0.000 2.573 151 N HA -0.131 4.608 4.740 -0.001 0.000 0.187 151 N C 1.347 176.884 175.510 0.044 0.000 1.107 151 N CA 0.578 53.659 53.050 0.051 0.000 0.918 151 N CB -0.087 38.455 38.487 0.091 0.000 0.966 151 N HN 0.149 nan 8.380 nan 0.000 0.448 152 I N -1.034 119.535 120.570 -0.001 0.000 4.154 152 I HA 0.207 4.376 4.170 -0.001 0.000 0.334 152 I C 1.336 177.419 176.117 -0.056 0.000 1.371 152 I CA -0.106 61.145 61.300 -0.082 0.000 1.110 152 I CB 0.226 38.130 38.000 -0.160 0.000 1.085 152 I HN -0.093 nan 8.210 nan 0.000 0.398 153 K N 0.838 121.222 120.400 -0.027 0.000 2.097 153 K HA -0.183 4.137 4.320 -0.001 0.000 0.206 153 K C 1.681 178.345 176.600 0.107 0.000 1.049 153 K CA 1.888 58.205 56.287 0.050 0.000 0.933 153 K CB -0.035 32.503 32.500 0.062 0.000 0.717 153 K HN 0.568 nan 8.250 nan 0.000 0.442 154 E N 0.206 120.442 120.200 0.060 0.000 2.230 154 E HA -0.031 4.319 4.350 -0.001 0.000 0.192 154 E C 1.675 178.301 176.600 0.043 0.000 0.987 154 E CA 0.808 57.245 56.400 0.063 0.000 0.841 154 E CB 0.074 29.801 29.700 0.044 0.000 0.783 154 E HN -0.043 nan 8.360 nan 0.000 0.481 155 S N 1.253 116.959 115.700 0.010 0.000 2.355 155 S HA -0.066 4.404 4.470 -0.001 0.000 0.222 155 S C 1.976 176.572 174.600 -0.006 0.000 1.031 155 S CA 1.060 59.250 58.200 -0.017 0.000 0.993 155 S CB -0.247 62.911 63.200 -0.069 0.000 0.859 155 S HN 0.258 nan 8.310 nan 0.000 0.453 156 I N 1.473 122.055 120.570 0.020 0.000 2.226 156 I HA -0.218 3.952 4.170 -0.001 0.000 0.245 156 I C 2.495 178.626 176.117 0.023 0.000 1.100 156 I CA 1.219 62.542 61.300 0.038 0.000 1.374 156 I CB -0.302 37.792 38.000 0.157 0.000 1.057 156 I HN 0.207 nan 8.210 nan 0.000 0.413 157 K N 1.689 122.155 120.400 0.111 0.000 2.063 157 K HA -0.219 4.101 4.320 -0.001 0.000 0.208 157 K C 1.814 178.439 176.600 0.043 0.000 1.048 157 K CA 1.751 58.119 56.287 0.135 0.000 0.928 157 K CB -0.247 32.363 32.500 0.184 0.000 0.713 157 K HN 0.347 nan 8.250 nan 0.000 0.442 158 E N -0.043 120.175 120.200 0.031 0.000 2.085 158 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 158 E C 1.969 178.564 176.600 -0.009 0.000 0.994 158 E CA 1.273 57.683 56.400 0.016 0.000 0.801 158 E CB -0.256 29.452 29.700 0.012 0.000 0.743 158 E HN 0.210 nan 8.360 nan 0.000 0.453 159 L N 0.764 121.965 121.223 -0.037 0.000 1.970 159 L HA -0.185 4.155 4.340 -0.001 0.000 0.212 159 L C 2.311 179.125 176.870 -0.094 0.000 1.071 159 L CA 1.490 56.291 54.840 -0.066 0.000 0.751 159 L CB -0.437 41.574 42.059 -0.080 0.000 0.889 159 L HN -0.047 nan 8.230 nan 0.000 0.432 160 V N -0.433 119.381 119.914 -0.167 0.000 2.392 160 V HA -0.307 3.812 4.120 -0.001 0.000 0.249 160 V C 2.558 178.588 176.094 -0.106 0.000 1.059 160 V CA 2.007 64.163 62.300 -0.241 0.000 1.051 160 V CB -0.688 30.768 31.823 -0.612 0.000 0.658 160 V HN 0.551 nan 8.190 nan 0.000 0.455 161 E N -0.029 120.144 120.200 -0.045 0.000 2.051 161 E HA -0.285 4.064 4.350 -0.001 0.000 0.192 161 E C 2.323 178.954 176.600 0.052 0.000 0.991 161 E CA 1.589 58.001 56.400 0.021 0.000 0.799 161 E CB -0.071 29.653 29.700 0.040 0.000 0.748 161 E HN 0.727 nan 8.360 nan 0.000 0.449 162 E N 0.100 120.337 120.200 0.062 0.000 2.106 162 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 162 E C 2.170 178.900 176.600 0.217 0.000 0.984 162 E CA 0.676 57.168 56.400 0.153 0.000 0.806 162 E CB -0.029 29.747 29.700 0.126 0.000 0.750 162 E HN 0.182 nan 8.360 nan 0.000 0.458 163 L N 0.711 121.976 121.223 0.069 0.000 2.017 163 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 163 L C 2.247 179.183 176.870 0.110 0.000 1.073 163 L CA 1.965 56.832 54.840 0.046 0.000 0.745 163 L CB -0.672 41.364 42.059 -0.038 0.000 0.894 163 L HN 0.020 nan 8.230 nan 0.000 0.432 164 S N -0.616 115.126 115.700 0.069 0.000 2.368 164 S HA -0.254 4.215 4.470 -0.001 0.000 0.225 164 S C 1.952 176.604 174.600 0.086 0.000 1.030 164 S CA 1.784 60.023 58.200 0.065 0.000 0.999 164 S CB -0.464 62.763 63.200 0.044 0.000 0.844 164 S HN 0.570 nan 8.310 nan 0.000 0.459 165 M N 0.258 119.921 119.600 0.106 0.000 2.065 165 M HA -0.153 4.327 4.480 -0.001 0.000 0.259 165 M C 1.559 177.878 176.300 0.032 0.000 1.069 165 M CA 1.795 57.127 55.300 0.053 0.000 1.110 165 M CB -0.282 32.342 32.600 0.039 0.000 1.328 165 M HN 0.276 nan 8.290 nan 0.000 0.405 166 F N 0.296 120.246 119.950 -0.002 0.000 2.216 166 F HA -0.108 4.419 4.527 -0.001 0.000 0.300 166 F C 2.548 178.351 175.800 0.006 0.000 1.085 166 F CA 1.444 59.446 58.000 0.003 0.000 1.326 166 F CB -0.753 38.253 39.000 0.009 0.000 1.027 166 F HN 0.258 nan 8.300 nan 0.000 0.497 167 A N -0.438 122.489 122.820 0.179 0.000 2.016 167 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 167 A C 2.172 179.789 177.584 0.055 0.000 1.162 167 A CA 1.018 53.117 52.037 0.104 0.000 0.662 167 A CB -0.403 18.645 19.000 0.080 0.000 0.812 167 A HN 0.284 nan 8.150 nan 0.000 0.450 168 K N -0.899 119.522 120.400 0.036 0.000 2.155 168 K HA 0.261 4.580 4.320 -0.001 0.000 0.203 168 K C 0.651 177.245 176.600 -0.010 0.000 1.052 168 K CA 0.840 57.133 56.287 0.009 0.000 0.948 168 K CB -0.078 32.422 32.500 0.000 0.000 0.728 168 K HN 0.507 nan 8.250 nan 0.000 0.448 169 A N 0.000 122.805 122.820 -0.025 0.000 2.254 169 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 169 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 169 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486