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 2o6t_1_K DATA FIRST_RESID 5 DATA SEQUENCE PRPLREQYLH FQPISTRWHD NDIYGHVNNV TYYAFFDTAV NTYLIERGGL DATA SEQUENCE DIQGGEVIGL VVSSSCDYFA PVAFPQRIEM GLRVARLGNS SVQYELALFL DATA SEQUENCE EGQREACAAG RFVHVFVERR SSRPVAIPQE LRDALAALQS SAQ 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.163 177.300 -0.228 0.000 1.155 5 P CA 0.000 63.027 63.100 -0.122 0.000 0.800 5 P CB 0.000 31.626 31.700 -0.123 0.000 0.726 6 R N 1.588 121.894 120.500 -0.324 0.000 2.254 6 R HA 0.506 4.846 4.340 0.000 0.000 0.318 6 R C -2.410 173.833 176.300 -0.096 0.000 1.031 6 R CA -1.350 54.475 56.100 -0.458 0.000 0.905 6 R CB 0.609 30.573 30.300 -0.559 0.000 1.050 6 R HN 0.053 nan 8.270 nan 0.000 0.456 7 P HA 0.092 nan 4.420 nan 0.000 0.272 7 P C -0.795 176.749 177.300 0.407 0.000 1.240 7 P CA -0.178 63.081 63.100 0.266 0.000 0.791 7 P CB 0.653 32.620 31.700 0.444 0.000 0.978 8 L N 1.258 122.750 121.223 0.449 0.000 2.342 8 L HA 0.442 4.782 4.340 0.000 0.000 0.271 8 L C 1.828 178.926 176.870 0.379 0.000 1.008 8 L CA -0.843 54.230 54.840 0.389 0.000 0.818 8 L CB 1.592 43.751 42.059 0.166 0.000 1.296 8 L HN 0.323 nan 8.230 nan 0.000 0.427 9 R N 1.177 121.585 120.500 -0.153 0.000 2.159 9 R HA -0.220 4.120 4.340 0.000 0.000 0.252 9 R C 1.686 178.118 176.300 0.221 0.000 1.144 9 R CA 2.294 58.191 56.100 -0.339 0.000 0.961 9 R CB -0.113 29.814 30.300 -0.622 0.000 0.877 9 R HN 0.738 nan 8.270 nan 0.000 0.444 10 E N 0.677 120.945 120.200 0.114 0.000 2.478 10 E HA -0.188 4.162 4.350 0.000 0.000 0.198 10 E C 0.758 177.432 176.600 0.123 0.000 1.046 10 E CA 0.923 57.401 56.400 0.131 0.000 0.870 10 E CB -0.015 29.711 29.700 0.043 0.000 0.818 10 E HN 0.523 nan 8.360 nan 0.000 0.527 11 Q N -0.076 119.803 119.800 0.131 0.000 2.322 11 Q HA 0.130 4.470 4.340 0.000 0.000 0.203 11 Q C -0.646 175.123 176.000 -0.386 0.000 0.923 11 Q CA 0.208 55.955 55.803 -0.094 0.000 0.949 11 Q CB -0.005 28.652 28.738 -0.134 0.000 1.039 11 Q HN 0.270 nan 8.270 nan 0.000 0.496 12 Y N -1.352 118.987 120.300 0.065 0.000 2.562 12 Y HA 0.194 4.744 4.550 0.000 0.000 0.343 12 Y C 0.569 176.359 175.900 -0.183 0.000 1.025 12 Y CA -1.045 56.996 58.100 -0.097 0.000 1.082 12 Y CB 1.145 39.485 38.460 -0.200 0.000 1.264 12 Y HN -0.148 nan 8.280 nan 0.000 0.478 13 L N 0.326 121.485 121.223 -0.106 0.000 2.408 13 L HA 0.121 4.461 4.340 0.000 0.000 0.215 13 L C -0.147 176.642 176.870 -0.136 0.000 1.081 13 L CA 1.123 55.911 54.840 -0.086 0.000 0.840 13 L CB -0.606 41.411 42.059 -0.070 0.000 1.002 13 L HN 0.738 nan 8.230 nan 0.000 0.468 14 H N -1.529 117.231 119.070 -0.517 0.000 2.961 14 H HA 0.542 5.098 4.556 0.000 0.000 0.371 14 H C -1.526 173.351 175.328 -0.752 0.000 1.190 14 H CA -0.622 55.165 56.048 -0.435 0.000 1.138 14 H CB 1.708 31.273 29.762 -0.328 0.000 1.816 14 H HN -0.210 nan 8.280 nan 0.000 0.551 15 F N 1.648 121.253 119.950 -0.574 0.000 2.565 15 F HA 0.416 4.943 4.527 0.000 0.000 0.313 15 F C -0.529 175.119 175.800 -0.254 0.000 1.091 15 F CA -0.626 57.207 58.000 -0.278 0.000 0.915 15 F CB 2.471 41.354 39.000 -0.195 0.000 1.208 15 F HN 0.405 nan 8.300 nan 0.000 0.453 16 Q N 4.129 124.001 119.800 0.119 0.000 2.275 16 Q HA 0.373 4.713 4.340 0.000 0.000 0.266 16 Q C -2.795 173.246 176.000 0.068 0.000 1.002 16 Q CA -2.309 53.553 55.803 0.097 0.000 0.761 16 Q CB 2.835 31.653 28.738 0.133 0.000 1.255 16 Q HN 0.183 nan 8.270 nan 0.000 0.446 17 P HA 0.184 nan 4.420 nan 0.000 0.271 17 P C -0.721 176.566 177.300 -0.022 0.000 1.216 17 P CA 0.236 63.336 63.100 -0.001 0.000 0.776 17 P CB 0.886 32.586 31.700 0.000 0.000 0.881 18 I N 1.576 122.090 120.570 -0.094 0.000 2.447 18 I HA 0.135 4.305 4.170 0.000 0.000 0.287 18 I C 0.225 176.276 176.117 -0.110 0.000 1.023 18 I CA -0.710 60.517 61.300 -0.123 0.000 1.083 18 I CB 1.917 39.731 38.000 -0.309 0.000 1.245 18 I HN 0.182 nan 8.210 nan 0.000 0.434 19 S N 3.745 119.437 115.700 -0.013 0.000 2.549 19 S HA 0.137 4.607 4.470 0.000 0.000 0.283 19 S C 0.467 175.115 174.600 0.080 0.000 1.320 19 S CA -0.484 57.739 58.200 0.039 0.000 1.058 19 S CB 0.539 63.788 63.200 0.083 0.000 0.882 19 S HN 0.725 nan 8.310 nan 0.000 0.498 20 T N 2.054 116.686 114.554 0.131 0.000 2.904 20 T HA 0.557 4.907 4.350 0.000 0.000 0.290 20 T C -0.111 174.820 174.700 0.384 0.000 1.018 20 T CA -0.896 61.360 62.100 0.261 0.000 1.075 20 T CB 0.508 69.544 68.868 0.280 0.000 0.986 20 T HN 0.573 nan 8.240 nan 0.000 0.523 21 R N 0.503 121.151 120.500 0.247 0.000 2.740 21 R HA 0.296 4.636 4.340 0.000 0.000 0.282 21 R C 0.983 177.016 176.300 -0.445 0.000 0.969 21 R CA -1.113 54.993 56.100 0.010 0.000 0.918 21 R CB 1.212 31.547 30.300 0.059 0.000 1.175 21 R HN 0.876 nan 8.270 nan 0.000 0.464 22 W N 3.125 123.840 121.300 -0.976 0.000 2.277 22 W HA -0.339 4.321 4.660 0.000 0.000 0.327 22 W C 0.862 177.146 176.519 -0.392 0.000 1.284 22 W CA 2.094 58.807 57.345 -1.054 0.000 1.277 22 W CB -0.068 29.062 29.460 -0.550 0.000 1.141 22 W HN 0.736 nan 8.180 nan 0.000 0.482 23 H N 0.231 119.128 119.070 -0.289 0.000 2.547 23 H HA -0.056 4.500 4.556 0.000 0.000 0.266 23 H C 1.428 176.623 175.328 -0.222 0.000 0.988 23 H CA 0.381 56.275 56.048 -0.256 0.000 1.147 23 H CB -0.033 29.723 29.762 -0.010 0.000 1.365 23 H HN 0.015 nan 8.280 nan 0.000 0.589 24 D N 0.425 120.753 120.400 -0.121 0.000 2.149 24 D HA -0.136 4.504 4.640 0.000 0.000 0.198 24 D C 0.300 176.536 176.300 -0.107 0.000 0.990 24 D CA 0.882 54.824 54.000 -0.097 0.000 0.839 24 D CB -0.188 40.631 40.800 0.032 0.000 0.948 24 D HN 0.301 nan 8.370 nan 0.000 0.460 25 N N 1.888 120.495 118.700 -0.155 0.000 2.497 25 N HA 0.073 4.813 4.740 0.000 0.000 0.271 25 N C -0.016 175.413 175.510 -0.135 0.000 1.142 25 N CA -0.049 52.914 53.050 -0.145 0.000 0.965 25 N CB 1.032 39.360 38.487 -0.265 0.000 1.077 25 N HN 0.185 nan 8.380 nan 0.000 0.462 26 D N 0.292 120.639 120.400 -0.089 0.000 2.539 26 D HA 0.118 4.758 4.640 0.000 0.000 0.280 26 D C 1.335 177.560 176.300 -0.125 0.000 1.208 26 D CA -0.602 53.339 54.000 -0.099 0.000 1.088 26 D CB 0.327 41.053 40.800 -0.124 0.000 1.149 26 D HN 0.388 nan 8.370 nan 0.000 0.596 27 I N -1.342 119.103 120.570 -0.209 0.000 2.567 27 I HA -0.233 3.937 4.170 0.000 0.000 0.257 27 I C 0.581 176.597 176.117 -0.167 0.000 1.184 27 I CA 1.062 62.222 61.300 -0.234 0.000 1.451 27 I CB -0.031 37.763 38.000 -0.343 0.000 1.089 27 I HN 0.245 nan 8.210 nan 0.000 0.441 28 Y N 0.650 120.941 120.300 -0.016 0.000 2.493 28 Y HA 0.383 4.933 4.550 -0.000 0.000 0.275 28 Y C 1.658 177.543 175.900 -0.024 0.000 1.183 28 Y CA -0.107 57.992 58.100 -0.001 0.000 1.258 28 Y CB 0.101 38.579 38.460 0.030 0.000 1.108 28 Y HN 0.276 nan 8.280 nan 0.000 0.521 29 G N -1.038 107.776 108.800 0.023 0.000 2.213 29 G HA2 -0.218 3.742 3.960 0.000 0.000 0.236 29 G HA3 -0.218 3.742 3.960 0.000 0.000 0.236 29 G C 0.160 174.907 174.900 -0.255 0.000 0.991 29 G CA -0.052 44.960 45.100 -0.146 0.000 0.629 29 G HN 0.424 nan 8.290 nan 0.000 0.517 30 H N -0.736 118.361 119.070 0.046 0.000 2.737 30 H HA 0.537 5.093 4.556 0.000 0.000 0.358 30 H C 0.147 175.505 175.328 0.049 0.000 1.187 30 H CA -0.491 55.591 56.048 0.058 0.000 1.221 30 H CB 1.759 31.572 29.762 0.084 0.000 1.799 30 H HN 0.064 nan 8.280 nan 0.000 0.568 31 V N 2.730 122.774 119.914 0.217 0.000 2.493 31 V HA -0.123 3.997 4.120 0.000 0.000 0.292 31 V C 1.148 177.346 176.094 0.173 0.000 1.016 31 V CA 0.111 62.487 62.300 0.126 0.000 1.097 31 V CB -0.329 31.542 31.823 0.080 0.000 0.947 31 V HN 0.634 nan 8.190 nan 0.000 0.479 32 N N 5.116 123.847 118.700 0.052 0.000 2.374 32 N HA -0.044 4.696 4.740 0.000 0.000 0.241 32 N C 1.416 176.975 175.510 0.082 0.000 1.262 32 N CA 0.279 53.339 53.050 0.016 0.000 0.880 32 N CB 0.529 38.969 38.487 -0.077 0.000 1.105 32 N HN 0.844 nan 8.380 nan 0.000 0.438 33 N N 2.367 121.023 118.700 -0.073 0.000 2.166 33 N HA -0.144 4.596 4.740 0.000 0.000 0.186 33 N C 1.559 177.129 175.510 0.100 0.000 1.019 33 N CA 1.195 54.124 53.050 -0.203 0.000 0.856 33 N CB -0.580 37.567 38.487 -0.567 0.000 0.993 33 N HN 0.271 nan 8.380 nan 0.000 0.426 34 V N 1.741 121.679 119.914 0.041 0.000 2.324 34 V HA -0.227 3.893 4.120 0.000 0.000 0.250 34 V C 2.494 178.576 176.094 -0.020 0.000 1.060 34 V CA 2.302 64.637 62.300 0.058 0.000 1.042 34 V CB -1.239 30.554 31.823 -0.051 0.000 0.650 34 V HN 0.432 nan 8.190 nan 0.000 0.450 35 T N -0.958 113.502 114.554 -0.157 0.000 2.803 35 T HA -0.218 4.132 4.350 0.000 0.000 0.269 35 T C 1.704 175.897 174.700 -0.845 0.000 1.052 35 T CA 1.691 63.489 62.100 -0.505 0.000 1.136 35 T CB -0.421 68.083 68.868 -0.606 0.000 0.864 35 T HN 0.501 nan 8.240 nan 0.000 0.467 36 Y N 0.098 120.020 120.300 -0.630 0.000 2.207 36 Y HA -0.125 4.425 4.550 0.000 0.000 0.287 36 Y C 2.029 177.344 175.900 -0.974 0.000 1.156 36 Y CA 0.700 58.417 58.100 -0.638 0.000 1.182 36 Y CB -0.816 37.369 38.460 -0.459 0.000 0.979 36 Y HN 0.345 nan 8.280 nan 0.000 0.521 37 Y N -1.400 118.540 120.300 -0.601 0.000 2.373 37 Y HA -0.074 4.476 4.550 -0.000 0.000 0.293 37 Y C 2.411 178.058 175.900 -0.422 0.000 1.129 37 Y CA 0.586 58.276 58.100 -0.683 0.000 1.226 37 Y CB -0.433 37.767 38.460 -0.433 0.000 1.000 37 Y HN 0.082 nan 8.280 nan 0.000 0.549 38 A N -0.288 122.392 122.820 -0.233 0.000 1.968 38 A HA -0.094 4.226 4.320 0.000 0.000 0.217 38 A C 1.728 179.317 177.584 0.008 0.000 1.169 38 A CA 1.095 53.042 52.037 -0.150 0.000 0.638 38 A CB -0.900 17.968 19.000 -0.220 0.000 0.812 38 A HN 0.359 nan 8.150 nan 0.000 0.446 39 F N -0.463 119.451 119.950 -0.060 0.000 2.102 39 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 39 F C 2.117 178.042 175.800 0.207 0.000 1.105 39 F CA 0.327 58.348 58.000 0.036 0.000 1.239 39 F CB -1.364 37.636 39.000 -0.001 0.000 0.991 39 F HN 0.208 nan 8.300 nan 0.000 0.474 40 F N 0.616 120.669 119.950 0.173 0.000 2.046 40 F HA -0.210 4.317 4.527 0.000 0.000 0.297 40 F C 2.528 178.404 175.800 0.128 0.000 1.123 40 F CA 1.205 59.297 58.000 0.153 0.000 1.199 40 F CB -1.622 37.443 39.000 0.108 0.000 0.972 40 F HN 0.007 nan 8.300 nan 0.000 0.474 41 D N -0.128 120.357 120.400 0.142 0.000 2.149 41 D HA -0.167 4.473 4.640 0.000 0.000 0.194 41 D C 2.157 178.558 176.300 0.168 0.000 1.001 41 D CA 1.973 56.000 54.000 0.046 0.000 0.849 41 D CB -0.295 40.475 40.800 -0.051 0.000 0.939 41 D HN 0.200 nan 8.370 nan 0.000 0.449 42 T N -0.334 114.330 114.554 0.183 0.000 2.770 42 T HA -0.032 4.318 4.350 0.000 0.000 0.263 42 T C 1.919 176.732 174.700 0.188 0.000 1.039 42 T CA 1.541 63.749 62.100 0.179 0.000 1.142 42 T CB -0.409 68.576 68.868 0.194 0.000 0.868 42 T HN 0.229 nan 8.240 nan 0.000 0.435 43 A N 0.836 123.783 122.820 0.211 0.000 1.933 43 A HA -0.049 4.272 4.320 0.000 0.000 0.218 43 A C 2.547 180.218 177.584 0.145 0.000 1.175 43 A CA 1.277 53.422 52.037 0.180 0.000 0.628 43 A CB -0.961 18.135 19.000 0.160 0.000 0.814 43 A HN 0.351 nan 8.150 nan 0.000 0.444 44 V N 0.713 120.696 119.914 0.115 0.000 2.283 44 V HA -0.205 3.915 4.120 0.000 0.000 0.243 44 V C 2.212 178.377 176.094 0.118 0.000 1.039 44 V CA 2.041 64.319 62.300 -0.037 0.000 1.016 44 V CB -0.738 30.932 31.823 -0.254 0.000 0.650 44 V HN 0.574 nan 8.190 nan 0.000 0.449 45 N N -0.242 118.565 118.700 0.178 0.000 2.331 45 N HA -0.102 4.638 4.740 0.000 0.000 0.180 45 N C 1.813 177.416 175.510 0.155 0.000 1.019 45 N CA 1.602 54.769 53.050 0.195 0.000 0.881 45 N CB -0.129 38.475 38.487 0.194 0.000 0.972 45 N HN 0.478 nan 8.380 nan 0.000 0.435 46 T N 0.440 115.088 114.554 0.157 0.000 2.674 46 T HA -0.171 4.179 4.350 0.000 0.000 0.265 46 T C 1.755 176.534 174.700 0.132 0.000 1.039 46 T CA 0.971 63.156 62.100 0.143 0.000 1.150 46 T CB -0.563 68.402 68.868 0.161 0.000 0.864 46 T HN 0.275 nan 8.240 nan 0.000 0.427 47 Y N 1.879 122.191 120.300 0.019 0.000 2.128 47 Y HA -0.114 4.436 4.550 0.000 0.000 0.284 47 Y C 2.086 177.971 175.900 -0.025 0.000 1.154 47 Y CA 1.087 59.136 58.100 -0.083 0.000 1.149 47 Y CB -0.577 37.765 38.460 -0.197 0.000 0.976 47 Y HN 0.110 nan 8.280 nan 0.000 0.505 48 L N -0.409 120.864 121.223 0.083 0.000 1.989 48 L HA -0.294 4.046 4.340 0.000 0.000 0.211 48 L C 2.463 179.305 176.870 -0.047 0.000 1.071 48 L CA 1.981 56.849 54.840 0.047 0.000 0.749 48 L CB -0.779 41.409 42.059 0.214 0.000 0.890 48 L HN 0.292 nan 8.230 nan 0.000 0.431 49 I N -0.262 120.312 120.570 0.006 0.000 2.127 49 I HA -0.326 3.844 4.170 0.000 0.000 0.241 49 I C 2.471 178.552 176.117 -0.059 0.000 1.075 49 I CA 1.565 62.862 61.300 -0.005 0.000 1.334 49 I CB -0.272 37.746 38.000 0.031 0.000 1.040 49 I HN 0.280 nan 8.210 nan 0.000 0.405 50 E N -0.056 120.088 120.200 -0.094 0.000 2.152 50 E HA -0.118 4.232 4.350 0.000 0.000 0.192 50 E C 2.114 178.607 176.600 -0.179 0.000 0.983 50 E CA 0.839 57.177 56.400 -0.103 0.000 0.818 50 E CB 0.265 29.927 29.700 -0.064 0.000 0.758 50 E HN 0.268 nan 8.360 nan 0.000 0.467 51 R N -1.945 118.344 120.500 -0.352 0.000 2.435 51 R HA 0.173 4.513 4.340 0.000 0.000 0.221 51 R C 1.633 177.751 176.300 -0.303 0.000 0.885 51 R CA 0.720 56.580 56.100 -0.401 0.000 1.018 51 R CB 0.854 30.688 30.300 -0.777 0.000 1.259 51 R HN 0.098 nan 8.270 nan 0.000 0.597 52 G N -0.300 108.336 108.800 -0.274 0.000 3.126 52 G HA2 0.199 4.159 3.960 0.000 0.000 0.224 52 G HA3 0.199 4.159 3.960 0.000 0.000 0.224 52 G C 0.840 175.690 174.900 -0.084 0.000 1.142 52 G CA 0.378 45.391 45.100 -0.145 0.000 0.759 52 G HN 0.349 nan 8.290 nan 0.000 0.550 53 G N -0.004 108.749 108.800 -0.078 0.000 2.203 53 G HA2 -0.270 3.690 3.960 0.000 0.000 0.263 53 G HA3 -0.270 3.690 3.960 0.000 0.000 0.263 53 G C 0.443 175.334 174.900 -0.015 0.000 1.012 53 G CA 0.415 45.490 45.100 -0.042 0.000 0.749 53 G HN 0.823 nan 8.290 nan 0.000 0.512 54 L N 0.508 121.732 121.223 0.001 0.000 2.514 54 L HA 0.465 4.805 4.340 0.000 0.000 0.280 54 L C 0.178 177.067 176.870 0.032 0.000 1.223 54 L CA 0.407 55.271 54.840 0.039 0.000 0.864 54 L CB 0.877 42.986 42.059 0.083 0.000 1.118 54 L HN 0.176 nan 8.230 nan 0.000 0.494 55 D N 4.652 125.075 120.400 0.037 0.000 2.432 55 D HA 0.138 4.778 4.640 0.000 0.000 0.265 55 D C 0.987 177.308 176.300 0.035 0.000 1.160 55 D CA -0.301 53.717 54.000 0.029 0.000 0.911 55 D CB 0.368 41.180 40.800 0.021 0.000 1.052 55 D HN 0.580 nan 8.370 nan 0.000 0.508 56 I N -0.298 120.295 120.570 0.038 0.000 3.001 56 I HA -0.084 4.086 4.170 0.000 0.000 0.268 56 I C 1.075 177.210 176.117 0.030 0.000 1.267 56 I CA 0.472 61.795 61.300 0.039 0.000 1.472 56 I CB 0.184 38.212 38.000 0.046 0.000 1.089 56 I HN 0.121 nan 8.210 nan 0.000 0.468 57 Q N 1.959 121.775 119.800 0.026 0.000 2.204 57 Q HA 0.179 4.519 4.340 0.000 0.000 0.198 57 Q C 1.711 177.722 176.000 0.018 0.000 0.946 57 Q CA 1.426 57.242 55.803 0.021 0.000 0.859 57 Q CB 0.366 29.115 28.738 0.019 0.000 0.946 57 Q HN 0.688 nan 8.270 nan 0.000 0.474 58 G N 0.229 109.040 108.800 0.018 0.000 4.765 58 G HA2 0.326 4.286 3.960 0.000 0.000 0.276 58 G HA3 0.326 4.286 3.960 0.000 0.000 0.276 58 G C 0.202 175.113 174.900 0.018 0.000 0.986 58 G CA 0.083 45.193 45.100 0.016 0.000 0.755 58 G HN 0.257 nan 8.290 nan 0.000 0.391 59 G N -0.497 108.317 108.800 0.022 0.000 2.527 59 G HA2 0.437 4.397 3.960 0.000 0.000 0.248 59 G HA3 0.437 4.397 3.960 0.000 0.000 0.248 59 G C 0.692 175.608 174.900 0.027 0.000 1.231 59 G CA 0.642 45.757 45.100 0.025 0.000 0.838 59 G HN 0.338 nan 8.290 nan 0.000 0.570 60 E N 0.044 120.259 120.200 0.025 0.000 2.299 60 E HA 0.278 4.628 4.350 0.000 0.000 0.193 60 E C 0.859 177.483 176.600 0.039 0.000 0.998 60 E CA 0.688 57.104 56.400 0.026 0.000 0.851 60 E CB 0.109 29.820 29.700 0.020 0.000 0.795 60 E HN 0.420 nan 8.360 nan 0.000 0.492 61 V N 1.186 121.132 119.914 0.054 0.000 2.555 61 V HA 0.613 4.733 4.120 0.000 0.000 0.302 61 V C -0.003 176.163 176.094 0.120 0.000 1.038 61 V CA -0.702 61.653 62.300 0.091 0.000 0.887 61 V CB 1.325 33.209 31.823 0.102 0.000 0.991 61 V HN 0.573 nan 8.190 nan 0.000 0.434 62 I N 1.005 121.643 120.570 0.113 0.000 3.002 62 I HA 1.014 5.184 4.170 0.000 0.000 0.310 62 I C 0.226 176.299 176.117 -0.073 0.000 1.087 62 I CA -0.869 60.466 61.300 0.058 0.000 1.017 62 I CB 2.434 40.436 38.000 0.003 0.000 1.226 62 I HN 0.637 nan 8.210 nan 0.000 0.443 63 G N 3.556 112.135 108.800 -0.368 0.000 2.368 63 G HA2 0.644 4.604 3.960 0.000 0.000 0.320 63 G HA3 0.644 4.604 3.960 0.000 0.000 0.320 63 G C -1.128 173.391 174.900 -0.634 0.000 1.158 63 G CA -0.485 43.987 45.100 -1.047 0.000 0.912 63 G HN 0.404 nan 8.290 nan 0.000 0.456 64 L N 1.875 122.880 121.223 -0.363 0.000 2.322 64 L HA 0.403 4.743 4.340 0.000 0.000 0.279 64 L C 0.364 177.323 176.870 0.148 0.000 1.036 64 L CA -0.808 53.991 54.840 -0.068 0.000 0.807 64 L CB 2.086 44.119 42.059 -0.044 0.000 1.226 64 L HN 0.250 nan 8.230 nan 0.000 0.433 65 V N 3.508 123.562 119.914 0.232 0.000 2.455 65 V HA 0.082 4.202 4.120 0.000 0.000 0.273 65 V C 0.990 177.172 176.094 0.148 0.000 1.045 65 V CA 0.043 62.511 62.300 0.280 0.000 0.976 65 V CB 1.137 33.055 31.823 0.158 0.000 0.993 65 V HN 0.714 nan 8.190 nan 0.000 0.475 66 V N 1.978 121.986 119.914 0.157 0.000 3.263 66 V HA 0.343 4.463 4.120 0.000 0.000 0.248 66 V C 0.672 176.816 176.094 0.084 0.000 1.145 66 V CA 0.884 63.239 62.300 0.092 0.000 1.107 66 V CB 0.279 32.147 31.823 0.075 0.000 0.797 66 V HN 0.848 nan 8.190 nan 0.000 0.467 67 S N 0.161 115.937 115.700 0.127 0.000 2.565 67 S HA 0.811 5.281 4.470 0.000 0.000 0.269 67 S C -0.637 174.072 174.600 0.181 0.000 1.153 67 S CA 0.162 58.428 58.200 0.110 0.000 0.835 67 S CB 1.950 65.205 63.200 0.092 0.000 1.122 67 S HN 1.560 nan 8.310 nan 0.000 0.462 68 S N 0.053 115.843 115.700 0.151 0.000 2.615 68 S HA 0.953 5.423 4.470 0.000 0.000 0.269 68 S C -0.873 173.895 174.600 0.280 0.000 1.161 68 S CA -0.270 58.099 58.200 0.281 0.000 0.817 68 S CB 1.161 64.531 63.200 0.285 0.000 1.131 68 S HN 2.200 nan 8.310 nan 0.000 0.467 69 S N -0.844 115.115 115.700 0.431 0.000 2.588 69 S HA 0.836 5.306 4.470 0.000 0.000 0.269 69 S C -1.249 173.527 174.600 0.293 0.000 1.157 69 S CA -0.864 57.548 58.200 0.353 0.000 0.824 69 S CB 1.151 64.459 63.200 0.180 0.000 1.126 69 S HN 1.772 nan 8.310 nan 0.000 0.464 70 C N 0.987 120.338 119.300 0.084 0.000 3.006 70 C HA 0.687 5.147 4.460 0.000 0.000 0.359 70 C C -1.973 172.728 174.990 -0.481 0.000 1.103 70 C CA -0.309 58.522 59.018 -0.311 0.000 1.286 70 C CB 0.528 27.782 27.740 -0.810 0.000 1.694 70 C HN 1.049 nan 8.230 nan 0.000 0.511 71 D N 3.027 123.053 120.400 -0.623 0.000 2.192 71 D HA 0.539 5.179 4.640 0.000 0.000 0.246 71 D C -1.385 174.213 176.300 -1.170 0.000 1.042 71 D CA -0.001 53.605 54.000 -0.657 0.000 0.847 71 D CB 0.957 41.507 40.800 -0.416 0.000 1.186 71 D HN 0.508 nan 8.370 nan 0.000 0.461 72 Y N 1.372 121.291 120.300 -0.635 0.000 2.328 72 Y HA 0.332 4.882 4.550 0.000 0.000 0.337 72 Y C 0.268 175.918 175.900 -0.418 0.000 0.966 72 Y CA -0.750 56.974 58.100 -0.625 0.000 1.136 72 Y CB 0.741 38.920 38.460 -0.469 0.000 1.170 72 Y HN 0.507 nan 8.280 nan 0.000 0.470 73 F N 1.066 121.031 119.950 0.025 0.000 2.437 73 F HA 0.538 5.065 4.527 -0.000 0.000 0.288 73 F C 0.918 176.726 175.800 0.013 0.000 1.085 73 F CA 0.179 58.185 58.000 0.011 0.000 1.430 73 F CB 0.595 39.590 39.000 -0.009 0.000 1.120 73 F HN 0.497 nan 8.300 nan 0.000 0.556 74 A N 0.532 123.468 122.820 0.192 0.000 2.560 74 A HA 0.454 4.774 4.320 0.000 0.000 0.300 74 A C -2.824 174.809 177.584 0.082 0.000 1.062 74 A CA -1.112 50.984 52.037 0.098 0.000 0.767 74 A CB 0.212 19.277 19.000 0.108 0.000 1.288 74 A HN -0.140 nan 8.150 nan 0.000 0.396 75 P HA 0.469 nan 4.420 nan 0.000 0.272 75 P C 0.113 177.466 177.300 0.088 0.000 1.223 75 P CA 0.010 63.083 63.100 -0.045 0.000 0.784 75 P CB 1.186 32.534 31.700 -0.586 0.000 0.923 76 V N -1.774 118.270 119.914 0.217 0.000 3.204 76 V HA 1.002 5.122 4.120 0.000 0.000 0.316 76 V C -0.611 175.653 176.094 0.284 0.000 1.160 76 V CA -1.246 61.185 62.300 0.219 0.000 1.044 76 V CB 1.248 33.158 31.823 0.145 0.000 1.136 76 V HN 0.848 nan 8.190 nan 0.000 0.455 77 A N 0.637 123.579 122.820 0.202 0.000 2.574 77 A HA 0.730 5.050 4.320 0.000 0.000 0.297 77 A C -1.105 176.548 177.584 0.115 0.000 1.062 77 A CA -0.564 51.567 52.037 0.156 0.000 0.686 77 A CB 1.327 20.386 19.000 0.098 0.000 1.285 77 A HN 1.560 nan 8.150 nan 0.000 0.403 78 F N 3.580 123.523 119.950 -0.012 0.000 2.572 78 F HA 0.512 5.039 4.527 -0.000 0.000 0.370 78 F C -1.692 174.106 175.800 -0.004 0.000 1.103 78 F CA -0.887 57.109 58.000 -0.007 0.000 1.286 78 F CB 1.076 40.056 39.000 -0.033 0.000 1.105 78 F HN 0.278 nan 8.300 nan 0.000 0.583 79 P HA 0.153 nan 4.420 nan 0.000 0.216 79 P C -1.449 175.657 177.300 -0.323 0.000 1.866 79 P CA -0.281 62.249 63.100 -0.949 0.000 1.054 79 P CB 0.442 31.212 31.700 -1.550 0.000 1.821 80 Q N 1.065 120.779 119.800 -0.144 0.000 2.392 80 Q HA 0.187 4.527 4.340 0.000 0.000 0.262 80 Q C 0.291 176.264 176.000 -0.046 0.000 1.003 80 Q CA 0.186 55.950 55.803 -0.065 0.000 0.888 80 Q CB 0.999 29.731 28.738 -0.010 0.000 1.260 80 Q HN 0.230 nan 8.270 nan 0.000 0.435 81 R N 2.187 122.664 120.500 -0.039 0.000 2.297 81 R HA 0.491 4.831 4.340 0.000 0.000 0.308 81 R C -0.037 176.240 176.300 -0.038 0.000 1.029 81 R CA -0.220 55.857 56.100 -0.038 0.000 0.929 81 R CB 0.452 30.733 30.300 -0.032 0.000 1.046 81 R HN 0.588 nan 8.270 nan 0.000 0.461 82 I N -2.279 118.248 120.570 -0.071 0.000 3.145 82 I HA 0.636 4.806 4.170 0.000 0.000 0.313 82 I C -1.031 175.042 176.117 -0.073 0.000 1.122 82 I CA -0.975 60.278 61.300 -0.078 0.000 0.987 82 I CB 2.708 40.605 38.000 -0.171 0.000 1.236 82 I HN 0.533 nan 8.210 nan 0.000 0.453 83 E N 2.827 123.025 120.200 -0.004 0.000 2.321 83 E HA 0.441 4.791 4.350 0.000 0.000 0.278 83 E C -1.592 175.104 176.600 0.159 0.000 0.902 83 E CA -0.894 55.550 56.400 0.073 0.000 0.758 83 E CB 1.943 31.708 29.700 0.109 0.000 1.213 83 E HN 0.548 nan 8.360 nan 0.000 0.426 84 M N 2.027 121.708 119.600 0.135 0.000 2.318 84 M HA 0.440 4.920 4.480 0.000 0.000 0.347 84 M C 0.373 176.767 176.300 0.157 0.000 1.175 84 M CA -0.515 54.864 55.300 0.132 0.000 1.075 84 M CB 1.107 33.749 32.600 0.071 0.000 1.614 84 M HN 0.623 nan 8.290 nan 0.000 0.456 85 G N 2.315 111.113 108.800 -0.004 0.000 2.379 85 G HA2 0.648 4.608 3.960 0.000 0.000 0.327 85 G HA3 0.648 4.608 3.960 0.000 0.000 0.327 85 G C -1.750 172.925 174.900 -0.374 0.000 1.145 85 G CA -0.358 44.519 45.100 -0.373 0.000 0.905 85 G HN 0.574 nan 8.290 nan 0.000 0.466 86 L N 2.065 123.143 121.223 -0.240 0.000 2.410 86 L HA 0.865 5.205 4.340 0.000 0.000 0.270 86 L C -0.084 176.790 176.870 0.008 0.000 0.983 86 L CA -0.873 53.920 54.840 -0.078 0.000 0.822 86 L CB 1.732 43.711 42.059 -0.134 0.000 1.285 86 L HN 0.855 nan 8.230 nan 0.000 0.409 87 R N 3.122 123.661 120.500 0.065 0.000 2.781 87 R HA 0.840 5.180 4.340 0.000 0.000 0.269 87 R C -1.931 174.353 176.300 -0.027 0.000 1.025 87 R CA -1.014 55.070 56.100 -0.027 0.000 0.914 87 R CB 1.628 31.882 30.300 -0.077 0.000 1.236 87 R HN 0.307 nan 8.270 nan 0.000 0.465 88 V N 1.289 121.160 119.914 -0.071 0.000 2.417 88 V HA 0.450 4.570 4.120 0.000 0.000 0.291 88 V C 0.652 176.681 176.094 -0.109 0.000 1.024 88 V CA -0.009 62.226 62.300 -0.109 0.000 0.861 88 V CB 1.274 33.027 31.823 -0.117 0.000 0.985 88 V HN 1.034 nan 8.190 nan 0.000 0.436 89 A N 5.069 127.817 122.820 -0.120 0.000 1.956 89 A HA 0.288 4.608 4.320 0.000 0.000 0.212 89 A C 1.113 178.644 177.584 -0.089 0.000 1.188 89 A CA 0.509 52.490 52.037 -0.094 0.000 0.675 89 A CB 0.182 19.135 19.000 -0.078 0.000 0.845 89 A HN 0.685 nan 8.150 nan 0.000 0.455 90 R N -0.633 119.800 120.500 -0.111 0.000 2.542 90 R HA 0.455 4.795 4.340 0.000 0.000 0.284 90 R C -2.204 174.033 176.300 -0.106 0.000 1.167 90 R CA -0.534 55.513 56.100 -0.088 0.000 1.000 90 R CB 1.010 31.268 30.300 -0.069 0.000 1.229 90 R HN 0.219 nan 8.270 nan 0.000 0.416 91 L N 4.161 125.336 121.223 -0.080 0.000 2.272 91 L HA 0.805 5.145 4.340 0.000 0.000 0.289 91 L C -0.314 176.530 176.870 -0.043 0.000 1.032 91 L CA 0.191 54.987 54.840 -0.072 0.000 0.810 91 L CB 1.584 43.605 42.059 -0.063 0.000 1.205 91 L HN 0.731 nan 8.230 nan 0.000 0.422 92 G N 3.012 111.797 108.800 -0.026 0.000 2.938 92 G HA2 0.235 4.195 3.960 0.000 0.000 0.258 92 G HA3 0.235 4.195 3.960 0.000 0.000 0.258 92 G C 0.200 175.101 174.900 0.002 0.000 1.356 92 G CA -0.456 44.639 45.100 -0.008 0.000 1.052 92 G HN 0.596 nan 8.290 nan 0.000 0.550 93 N N -0.093 118.613 118.700 0.010 0.000 2.135 93 N HA -0.090 4.650 4.740 0.000 0.000 0.186 93 N C 2.153 177.681 175.510 0.030 0.000 1.027 93 N CA 1.819 54.876 53.050 0.010 0.000 0.849 93 N CB -0.045 38.448 38.487 0.011 0.000 1.002 93 N HN 0.450 nan 8.380 nan 0.000 0.425 94 S N -1.551 114.186 115.700 0.061 0.000 2.629 94 S HA 0.310 4.780 4.470 0.000 0.000 0.236 94 S C 0.242 174.966 174.600 0.206 0.000 1.010 94 S CA -0.401 57.870 58.200 0.117 0.000 0.981 94 S CB -0.003 63.254 63.200 0.094 0.000 0.919 94 S HN 0.223 nan 8.310 nan 0.000 0.514 95 S N -0.177 115.621 115.700 0.164 0.000 2.607 95 S HA 0.827 5.297 4.470 0.000 0.000 0.273 95 S C -1.235 173.429 174.600 0.105 0.000 1.148 95 S CA -0.538 57.767 58.200 0.174 0.000 0.833 95 S CB 1.619 64.871 63.200 0.087 0.000 1.130 95 S HN 0.852 nan 8.310 nan 0.000 0.470 96 V N 0.655 120.594 119.914 0.041 0.000 2.971 96 V HA 0.584 4.704 4.120 0.000 0.000 0.309 96 V C -1.913 173.954 176.094 -0.379 0.000 1.130 96 V CA -0.533 61.659 62.300 -0.180 0.000 0.964 96 V CB 2.190 33.860 31.823 -0.254 0.000 1.029 96 V HN 1.056 nan 8.190 nan 0.000 0.427 97 Q N 4.737 124.310 119.800 -0.378 0.000 2.325 97 Q HA 0.512 4.852 4.340 0.000 0.000 0.262 97 Q C -1.815 173.916 176.000 -0.449 0.000 0.968 97 Q CA -0.340 55.249 55.803 -0.356 0.000 0.877 97 Q CB 2.147 30.793 28.738 -0.154 0.000 1.253 97 Q HN 0.738 nan 8.270 nan 0.000 0.448 98 Y N 0.640 120.768 120.300 -0.287 0.000 2.352 98 Y HA 0.319 4.869 4.550 0.000 0.000 0.326 98 Y C 0.308 176.076 175.900 -0.220 0.000 1.166 98 Y CA -0.729 57.183 58.100 -0.314 0.000 1.182 98 Y CB 1.251 39.364 38.460 -0.578 0.000 1.216 98 Y HN 0.469 nan 8.280 nan 0.000 0.474 99 E N 2.668 122.873 120.200 0.008 0.000 2.227 99 E HA 0.737 5.087 4.350 0.000 0.000 0.268 99 E C -1.512 175.105 176.600 0.029 0.000 0.907 99 E CA -0.844 55.562 56.400 0.011 0.000 0.786 99 E CB 2.250 31.981 29.700 0.051 0.000 1.191 99 E HN 0.401 nan 8.360 nan 0.000 0.411 100 L N 0.746 121.884 121.223 -0.142 0.000 2.409 100 L HA 0.847 5.188 4.340 0.000 0.000 0.255 100 L C -1.254 175.375 176.870 -0.401 0.000 1.027 100 L CA -0.737 53.888 54.840 -0.359 0.000 0.834 100 L CB 2.210 43.825 42.059 -0.739 0.000 1.426 100 L HN 0.672 nan 8.230 nan 0.000 0.411 101 A N 1.346 123.840 122.820 -0.544 0.000 2.520 101 A HA 0.767 5.087 4.320 0.000 0.000 0.298 101 A C -1.870 175.432 177.584 -0.470 0.000 1.051 101 A CA -0.416 51.307 52.037 -0.524 0.000 0.690 101 A CB 1.609 20.152 19.000 -0.760 0.000 1.281 101 A HN 0.685 nan 8.150 nan 0.000 0.402 102 L N 1.895 122.912 121.223 -0.343 0.000 2.295 102 L HA 0.809 5.149 4.340 0.000 0.000 0.285 102 L C -1.590 175.034 176.870 -0.409 0.000 1.035 102 L CA -0.531 54.202 54.840 -0.177 0.000 0.806 102 L CB 0.587 42.694 42.059 0.080 0.000 1.214 102 L HN 0.660 nan 8.230 nan 0.000 0.426 103 F N 4.554 124.523 119.950 0.032 0.000 2.492 103 F HA 0.464 4.991 4.527 -0.000 0.000 0.327 103 F C -0.162 175.645 175.800 0.011 0.000 1.079 103 F CA -0.775 57.247 58.000 0.036 0.000 0.967 103 F CB 1.842 40.857 39.000 0.025 0.000 1.169 103 F HN 0.298 nan 8.300 nan 0.000 0.472 104 L N 1.899 123.252 121.223 0.218 0.000 2.357 104 L HA 0.376 4.716 4.340 0.000 0.000 0.273 104 L C 0.042 176.968 176.870 0.093 0.000 1.080 104 L CA -0.419 54.490 54.840 0.116 0.000 0.803 104 L CB 1.128 43.247 42.059 0.099 0.000 1.174 104 L HN 0.610 nan 8.230 nan 0.000 0.443 105 E N 2.744 122.967 120.200 0.039 0.000 2.351 105 E HA 0.355 4.705 4.350 0.000 0.000 0.266 105 E C 0.721 177.325 176.600 0.007 0.000 1.031 105 E CA 0.962 57.365 56.400 0.006 0.000 0.911 105 E CB 0.147 29.838 29.700 -0.014 0.000 0.986 105 E HN 0.946 nan 8.360 nan 0.000 0.446 106 G N 3.795 112.591 108.800 -0.007 0.000 2.234 106 G HA2 -0.216 3.744 3.960 0.000 0.000 0.235 106 G HA3 -0.216 3.744 3.960 0.000 0.000 0.235 106 G C 0.129 175.037 174.900 0.014 0.000 0.997 106 G CA -0.266 44.832 45.100 -0.004 0.000 0.623 106 G HN 0.517 nan 8.290 nan 0.000 0.514 107 Q N -0.007 119.821 119.800 0.046 0.000 2.245 107 Q HA 0.684 5.024 4.340 0.000 0.000 0.256 107 Q C 1.440 177.497 176.000 0.094 0.000 0.942 107 Q CA 0.146 55.992 55.803 0.072 0.000 0.896 107 Q CB 1.511 30.309 28.738 0.101 0.000 1.272 107 Q HN 0.555 nan 8.270 nan 0.000 0.442 108 R N 2.885 123.430 120.500 0.075 0.000 2.062 108 R HA -0.051 4.289 4.340 0.000 0.000 0.231 108 R C 0.673 177.092 176.300 0.199 0.000 1.136 108 R CA 1.413 57.559 56.100 0.076 0.000 0.948 108 R CB -0.719 29.607 30.300 0.044 0.000 0.845 108 R HN 0.683 nan 8.270 nan 0.000 0.430 109 E N 0.416 120.726 120.200 0.184 0.000 2.289 109 E HA 0.502 4.852 4.350 0.000 0.000 0.278 109 E C -0.379 176.366 176.600 0.241 0.000 1.032 109 E CA -0.151 56.368 56.400 0.198 0.000 0.854 109 E CB 1.551 31.291 29.700 0.067 0.000 1.046 109 E HN 0.673 nan 8.360 nan 0.000 0.409 110 A N 2.322 125.254 122.820 0.186 0.000 2.561 110 A HA -0.086 4.234 4.320 0.000 0.000 0.234 110 A C 0.911 178.553 177.584 0.097 0.000 1.055 110 A CA -0.267 51.655 52.037 -0.191 0.000 0.756 110 A CB 0.144 18.888 19.000 -0.426 0.000 0.986 110 A HN 0.936 nan 8.150 nan 0.000 0.505 111 C N 1.378 120.716 119.300 0.064 0.000 2.485 111 C HA 0.497 4.957 4.460 0.000 0.000 0.278 111 C C 1.426 176.535 174.990 0.199 0.000 1.356 111 C CA 0.839 59.980 59.018 0.205 0.000 1.747 111 C CB -1.443 26.404 27.740 0.179 0.000 2.001 111 C HN 1.078 nan 8.230 nan 0.000 0.501 112 A N -0.605 122.234 122.820 0.032 0.000 2.612 112 A HA 0.832 5.152 4.320 0.000 0.000 0.293 112 A C -1.517 175.919 177.584 -0.247 0.000 1.075 112 A CA 0.252 52.060 52.037 -0.382 0.000 0.680 112 A CB 0.689 19.456 19.000 -0.388 0.000 1.279 112 A HN 0.735 nan 8.150 nan 0.000 0.411 113 A N -0.251 122.336 122.820 -0.388 0.000 2.547 113 A HA 0.941 5.261 4.320 0.000 0.000 0.297 113 A C -0.107 177.381 177.584 -0.160 0.000 1.056 113 A CA 0.161 52.115 52.037 -0.138 0.000 0.688 113 A CB 1.347 20.420 19.000 0.122 0.000 1.282 113 A HN 2.490 nan 8.150 nan 0.000 0.400 114 G N 0.027 108.744 108.800 -0.137 0.000 2.815 114 G HA2 0.744 4.704 3.960 0.000 0.000 0.305 114 G HA3 0.744 4.704 3.960 0.000 0.000 0.305 114 G C -1.183 173.658 174.900 -0.099 0.000 1.277 114 G CA -0.584 44.490 45.100 -0.044 0.000 0.795 114 G HN 0.890 nan 8.290 nan 0.000 0.528 115 R N -0.909 119.652 120.500 0.103 0.000 2.566 115 R HA 0.589 4.929 4.340 0.000 0.000 0.271 115 R C -1.795 174.750 176.300 0.407 0.000 1.071 115 R CA -0.735 55.457 56.100 0.153 0.000 0.915 115 R CB 1.541 31.927 30.300 0.143 0.000 1.228 115 R HN 0.834 nan 8.270 nan 0.000 0.449 116 F N 1.027 121.058 119.950 0.136 0.000 2.686 116 F HA 0.763 5.290 4.527 0.000 0.000 0.311 116 F C -1.994 173.927 175.800 0.201 0.000 1.128 116 F CA -0.996 57.116 58.000 0.187 0.000 0.946 116 F CB 1.561 40.692 39.000 0.219 0.000 1.336 116 F HN 0.076 nan 8.300 nan 0.000 0.457 117 V N 1.776 121.893 119.914 0.338 0.000 2.482 117 V HA 0.364 4.484 4.120 0.000 0.000 0.295 117 V C -1.044 175.203 176.094 0.254 0.000 1.026 117 V CA -0.488 61.898 62.300 0.143 0.000 0.856 117 V CB 1.346 33.235 31.823 0.111 0.000 1.001 117 V HN 0.928 nan 8.190 nan 0.000 0.424 118 H N 2.415 121.550 119.070 0.108 0.000 2.467 118 H HA 0.644 5.200 4.556 -0.000 0.000 0.326 118 H C -0.682 174.567 175.328 -0.132 0.000 1.094 118 H CA -0.720 55.316 56.048 -0.019 0.000 1.253 118 H CB 2.159 31.853 29.762 -0.113 0.000 1.439 118 H HN 0.457 nan 8.280 nan 0.000 0.479 119 V N 5.059 124.944 119.914 -0.048 0.000 2.472 119 V HA 0.145 4.265 4.120 0.000 0.000 0.290 119 V C -0.458 175.454 176.094 -0.304 0.000 1.037 119 V CA -0.528 61.735 62.300 -0.062 0.000 0.908 119 V CB 0.979 32.807 31.823 0.009 0.000 0.985 119 V HN 0.543 nan 8.190 nan 0.000 0.454 120 F N 4.348 124.309 119.950 0.018 0.000 2.410 120 F HA 0.624 5.151 4.527 -0.000 0.000 0.349 120 F C 0.294 176.092 175.800 -0.003 0.000 1.117 120 F CA -0.437 57.557 58.000 -0.011 0.000 1.104 120 F CB 1.654 40.650 39.000 -0.006 0.000 1.122 120 F HN 0.381 nan 8.300 nan 0.000 0.483 121 V N -0.107 119.865 119.914 0.096 0.000 3.001 121 V HA 0.528 4.648 4.120 0.000 0.000 0.314 121 V C -0.338 175.796 176.094 0.068 0.000 1.099 121 V CA -1.111 61.229 62.300 0.065 0.000 0.989 121 V CB 1.828 33.663 31.823 0.020 0.000 1.040 121 V HN 0.709 nan 8.190 nan 0.000 0.434 122 E N 1.585 121.815 120.200 0.051 0.000 2.366 122 E HA 0.097 4.447 4.350 0.000 0.000 0.266 122 E C 0.897 177.514 176.600 0.028 0.000 1.015 122 E CA 0.028 56.452 56.400 0.039 0.000 0.906 122 E CB 0.825 30.543 29.700 0.029 0.000 0.979 122 E HN 0.724 nan 8.360 nan 0.000 0.443 123 R N 3.590 124.106 120.500 0.027 0.000 2.080 123 R HA -0.258 4.082 4.340 0.000 0.000 0.236 123 R C 2.447 178.755 176.300 0.014 0.000 1.137 123 R CA 2.240 58.352 56.100 0.019 0.000 0.943 123 R CB -0.114 30.198 30.300 0.021 0.000 0.846 123 R HN 0.536 nan 8.270 nan 0.000 0.431 124 R N 0.371 120.879 120.500 0.014 0.000 2.070 124 R HA -0.102 4.238 4.340 0.000 0.000 0.233 124 R C 2.252 178.558 176.300 0.010 0.000 1.137 124 R CA 2.181 58.287 56.100 0.011 0.000 0.945 124 R CB -1.622 28.684 30.300 0.010 0.000 0.845 124 R HN 0.651 nan 8.270 nan 0.000 0.430 125 S N -1.898 113.809 115.700 0.011 0.000 2.501 125 S HA 0.114 4.584 4.470 0.000 0.000 0.220 125 S C 1.297 175.903 174.600 0.010 0.000 0.997 125 S CA 1.008 59.215 58.200 0.010 0.000 0.919 125 S CB 0.101 63.308 63.200 0.012 0.000 0.778 125 S HN 0.736 nan 8.310 nan 0.000 0.523 126 S N 0.426 116.133 115.700 0.011 0.000 3.146 126 S HA -0.228 4.242 4.470 0.000 0.000 0.285 126 S C 0.373 174.981 174.600 0.014 0.000 1.293 126 S CA 1.010 59.216 58.200 0.010 0.000 1.137 126 S CB -1.532 61.671 63.200 0.005 0.000 1.357 126 S HN 0.977 nan 8.310 nan 0.000 0.678 127 R N 1.785 122.295 120.500 0.017 0.000 2.442 127 R HA 0.289 4.629 4.340 0.000 0.000 0.291 127 R C -2.878 173.440 176.300 0.030 0.000 1.069 127 R CA -1.169 54.944 56.100 0.021 0.000 1.022 127 R CB 0.381 30.692 30.300 0.019 0.000 0.976 127 R HN 0.038 nan 8.270 nan 0.000 0.443 128 P HA 0.056 nan 4.420 nan 0.000 0.271 128 P C -1.048 176.285 177.300 0.055 0.000 1.218 128 P CA -0.323 62.806 63.100 0.048 0.000 0.780 128 P CB 1.094 32.820 31.700 0.043 0.000 0.901 129 V N 0.680 120.642 119.914 0.080 0.000 3.160 129 V HA 0.697 4.817 4.120 0.000 0.000 0.310 129 V C -0.198 175.938 176.094 0.071 0.000 1.181 129 V CA -1.227 61.113 62.300 0.067 0.000 1.047 129 V CB 1.942 33.802 31.823 0.062 0.000 1.068 129 V HN 0.586 nan 8.190 nan 0.000 0.441 130 A N 1.310 124.152 122.820 0.036 0.000 2.401 130 A HA 0.671 4.991 4.320 0.000 0.000 0.259 130 A C -0.199 177.372 177.584 -0.021 0.000 1.103 130 A CA -0.233 51.812 52.037 0.013 0.000 0.789 130 A CB -0.159 18.840 19.000 -0.001 0.000 1.035 130 A HN 0.694 nan 8.150 nan 0.000 0.491 131 I N 4.195 124.721 120.570 -0.072 0.000 2.581 131 I HA 0.094 4.264 4.170 0.000 0.000 0.285 131 I C -1.671 174.333 176.117 -0.188 0.000 1.129 131 I CA -1.141 60.019 61.300 -0.234 0.000 1.397 131 I CB 0.334 38.120 38.000 -0.358 0.000 1.399 131 I HN 0.456 nan 8.210 nan 0.000 0.537 132 P HA -0.106 nan 4.420 nan 0.000 0.264 132 P C 0.305 177.532 177.300 -0.123 0.000 1.179 132 P CA 0.041 63.070 63.100 -0.118 0.000 0.763 132 P CB 0.639 32.279 31.700 -0.101 0.000 0.806 133 Q N 2.732 122.483 119.800 -0.081 0.000 2.118 133 Q HA -0.264 4.076 4.340 0.000 0.000 0.211 133 Q C 1.981 177.939 176.000 -0.071 0.000 0.998 133 Q CA 2.278 58.040 55.803 -0.068 0.000 0.872 133 Q CB -0.656 28.055 28.738 -0.046 0.000 0.925 133 Q HN 0.613 nan 8.270 nan 0.000 0.414 134 E N -0.937 119.222 120.200 -0.068 0.000 2.153 134 E HA -0.169 4.181 4.350 0.000 0.000 0.194 134 E C 1.900 178.455 176.600 -0.075 0.000 0.988 134 E CA 0.879 57.243 56.400 -0.061 0.000 0.811 134 E CB -0.101 29.568 29.700 -0.052 0.000 0.746 134 E HN 0.413 nan 8.360 nan 0.000 0.466 135 L N 0.172 121.329 121.223 -0.109 0.000 2.027 135 L HA -0.139 4.201 4.340 0.000 0.000 0.206 135 L C 2.735 179.536 176.870 -0.115 0.000 1.074 135 L CA 1.028 55.787 54.840 -0.135 0.000 0.745 135 L CB -0.293 41.599 42.059 -0.279 0.000 0.898 135 L HN 0.080 nan 8.230 nan 0.000 0.433 136 R N 0.006 120.424 120.500 -0.136 0.000 2.103 136 R HA -0.207 4.133 4.340 0.000 0.000 0.242 136 R C 1.840 178.115 176.300 -0.041 0.000 1.142 136 R CA 1.812 57.855 56.100 -0.095 0.000 0.960 136 R CB -0.539 29.709 30.300 -0.087 0.000 0.858 136 R HN 0.405 nan 8.270 nan 0.000 0.439 137 D N 0.264 120.643 120.400 -0.035 0.000 2.117 137 D HA -0.102 4.538 4.640 0.000 0.000 0.197 137 D C 1.789 178.103 176.300 0.024 0.000 0.987 137 D CA 1.501 55.495 54.000 -0.010 0.000 0.829 137 D CB -0.233 40.556 40.800 -0.018 0.000 0.961 137 D HN 0.262 nan 8.370 nan 0.000 0.460 138 A N 0.441 123.278 122.820 0.027 0.000 1.929 138 A HA -0.055 4.265 4.320 0.000 0.000 0.216 138 A C 2.356 180.099 177.584 0.265 0.000 1.176 138 A CA 0.663 52.761 52.037 0.102 0.000 0.628 138 A CB -0.672 18.303 19.000 -0.042 0.000 0.816 138 A HN 0.176 nan 8.150 nan 0.000 0.444 139 L N -0.654 120.673 121.223 0.173 0.000 2.017 139 L HA -0.209 4.131 4.340 0.000 0.000 0.208 139 L C 3.043 179.947 176.870 0.056 0.000 1.073 139 L CA 1.217 56.139 54.840 0.137 0.000 0.745 139 L CB -0.518 41.579 42.059 0.063 0.000 0.894 139 L HN 0.421 nan 8.230 nan 0.000 0.432 140 A N -0.226 122.613 122.820 0.032 0.000 2.015 140 A HA -0.066 4.254 4.320 0.000 0.000 0.219 140 A C 2.436 180.030 177.584 0.016 0.000 1.163 140 A CA 1.406 53.446 52.037 0.006 0.000 0.646 140 A CB -0.551 18.448 19.000 -0.001 0.000 0.806 140 A HN 0.405 nan 8.150 nan 0.000 0.448 141 A N -0.506 122.346 122.820 0.053 0.000 2.119 141 A HA 0.150 4.470 4.320 0.000 0.000 0.217 141 A C 1.816 179.413 177.584 0.023 0.000 1.153 141 A CA 0.937 53.011 52.037 0.061 0.000 0.692 141 A CB -0.397 18.675 19.000 0.119 0.000 0.799 141 A HN 0.463 nan 8.150 nan 0.000 0.458 142 L N -0.509 120.702 121.223 -0.020 0.000 2.591 142 L HA 0.047 4.387 4.340 0.000 0.000 0.228 142 L C 0.920 177.745 176.870 -0.075 0.000 1.133 142 L CA -0.307 54.473 54.840 -0.099 0.000 0.880 142 L CB -0.336 41.608 42.059 -0.192 0.000 1.033 142 L HN 0.372 nan 8.230 nan 0.000 0.450 143 Q N 1.584 121.354 119.800 -0.051 0.000 2.320 143 Q HA -0.081 4.259 4.340 0.000 0.000 0.311 143 Q C 0.425 176.384 176.000 -0.069 0.000 1.083 143 Q CA 0.455 56.223 55.803 -0.058 0.000 1.001 143 Q CB 0.475 29.188 28.738 -0.042 0.000 1.074 143 Q HN 0.183 nan 8.270 nan 0.000 0.379 144 S N 2.628 118.275 115.700 -0.089 0.000 2.558 144 S HA 0.072 4.542 4.470 0.000 0.000 0.288 144 S C 0.549 175.095 174.600 -0.089 0.000 1.318 144 S CA 0.239 58.372 58.200 -0.113 0.000 1.056 144 S CB 0.223 63.344 63.200 -0.130 0.000 0.853 144 S HN 0.755 nan 8.310 nan 0.000 0.505 145 S N 3.147 118.791 115.700 -0.094 0.000 2.568 145 S HA 0.494 4.964 4.470 0.000 0.000 0.232 145 S C 0.334 174.890 174.600 -0.073 0.000 0.975 145 S CA -0.162 57.997 58.200 -0.068 0.000 0.949 145 S CB 0.040 63.209 63.200 -0.050 0.000 0.829 145 S HN 0.929 nan 8.310 nan 0.000 0.479 146 A N 0.621 123.382 122.820 -0.099 0.000 2.331 146 A HA 0.758 5.078 4.320 0.000 0.000 0.283 146 A C 0.431 177.977 177.584 -0.064 0.000 1.142 146 A CA 0.475 52.456 52.037 -0.094 0.000 0.812 146 A CB 0.198 19.114 19.000 -0.139 0.000 1.074 146 A HN 1.578 nan 8.150 nan 0.000 0.497 147 Q N 0.000 119.772 119.800 -0.047 0.000 2.315 147 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 147 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 147 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 147 Q HN 0.000 nan 8.270 nan 0.000 0.481