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 2av9_1_F DATA FIRST_RESID 6 DATA SEQUENCE RPLREQYLHF QPISTRWHDN DIYGHVNNVT YYAFFDTAVN TYLIERGGLD DATA SEQUENCE IQGGEVIGLV VSSSCDYFAP VAFPQRIEXG LRVARLGNSS VQYELALFLE DATA SEQUENCE GQREACAAGR FVHVFVERRS SRPVAIPQEL RDALAALQS 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.173 176.300 -0.212 0.000 0.893 6 R CA 0.000 55.686 56.100 -0.691 0.000 0.921 6 R CB 0.000 29.949 30.300 -0.585 0.000 0.687 7 P HA 0.205 nan 4.420 nan 0.000 0.271 7 P C -0.739 176.735 177.300 0.291 0.000 1.233 7 P CA -0.296 62.898 63.100 0.156 0.000 0.789 7 P CB 0.632 32.519 31.700 0.312 0.000 0.951 8 L N 0.597 122.041 121.223 0.368 0.000 2.323 8 L HA 0.500 4.840 4.340 0.000 0.000 0.265 8 L C 1.878 179.033 176.870 0.475 0.000 1.012 8 L CA -0.906 54.174 54.840 0.399 0.000 0.820 8 L CB 1.575 43.736 42.059 0.170 0.000 1.334 8 L HN 0.291 nan 8.230 nan 0.000 0.427 9 R N 1.274 121.856 120.500 0.137 0.000 2.083 9 R HA -0.172 4.168 4.340 0.000 0.000 0.237 9 R C 1.855 178.274 176.300 0.198 0.000 1.137 9 R CA 2.030 58.016 56.100 -0.190 0.000 0.951 9 R CB -0.065 29.888 30.300 -0.579 0.000 0.851 9 R HN 0.811 nan 8.270 nan 0.000 0.434 10 E N 0.480 120.723 120.200 0.072 0.000 2.396 10 E HA -0.255 4.095 4.350 0.000 0.000 0.200 10 E C 1.124 177.757 176.600 0.055 0.000 1.023 10 E CA 1.263 57.693 56.400 0.051 0.000 0.857 10 E CB -0.112 29.589 29.700 0.001 0.000 0.775 10 E HN 0.596 nan 8.360 nan 0.000 0.525 11 Q N -0.529 119.295 119.800 0.041 0.000 2.451 11 Q HA 0.071 4.411 4.340 0.000 0.000 0.206 11 Q C -0.387 175.331 176.000 -0.471 0.000 0.947 11 Q CA 0.394 56.056 55.803 -0.234 0.000 0.937 11 Q CB 0.209 28.731 28.738 -0.360 0.000 1.025 11 Q HN 0.321 nan 8.270 nan 0.000 0.511 12 Y N -1.171 119.220 120.300 0.152 0.000 2.509 12 Y HA 0.173 4.723 4.550 0.000 0.000 0.341 12 Y C 0.635 176.645 175.900 0.184 0.000 1.038 12 Y CA -0.899 57.238 58.100 0.062 0.000 1.089 12 Y CB 1.148 39.511 38.460 -0.163 0.000 1.241 12 Y HN -0.165 nan 8.280 nan 0.000 0.468 13 L N 0.459 121.808 121.223 0.210 0.000 2.425 13 L HA 0.118 4.458 4.340 0.000 0.000 0.215 13 L C -0.040 177.005 176.870 0.291 0.000 1.065 13 L CA 0.900 55.868 54.840 0.215 0.000 0.842 13 L CB -0.610 41.512 42.059 0.105 0.000 1.033 13 L HN 0.706 nan 8.230 nan 0.000 0.474 14 H N -0.874 118.228 119.070 0.053 0.000 2.589 14 H HA 0.535 5.091 4.556 0.000 0.000 0.351 14 H C -1.421 173.871 175.328 -0.060 0.000 1.074 14 H CA -0.506 55.582 56.048 0.066 0.000 1.203 14 H CB 1.341 31.029 29.762 -0.124 0.000 1.558 14 H HN -0.184 nan 8.280 nan 0.000 0.522 15 F N 2.631 122.267 119.950 -0.524 0.000 2.546 15 F HA 0.354 4.881 4.527 0.000 0.000 0.320 15 F C -0.469 175.130 175.800 -0.336 0.000 1.076 15 F CA -0.840 56.980 58.000 -0.300 0.000 0.928 15 F CB 2.316 41.220 39.000 -0.161 0.000 1.189 15 F HN 0.483 nan 8.300 nan 0.000 0.465 16 Q N 4.491 124.306 119.800 0.025 0.000 2.269 16 Q HA 0.422 4.762 4.340 0.000 0.000 0.263 16 Q C -2.984 173.043 176.000 0.045 0.000 0.983 16 Q CA -2.080 53.750 55.803 0.045 0.000 0.777 16 Q CB 2.115 30.914 28.738 0.102 0.000 1.273 16 Q HN 0.153 nan 8.270 nan 0.000 0.440 17 P HA 0.318 nan 4.420 nan 0.000 0.276 17 P C -0.806 176.476 177.300 -0.030 0.000 1.230 17 P CA 0.017 63.119 63.100 0.003 0.000 0.776 17 P CB 0.842 32.547 31.700 0.009 0.000 0.888 18 I N 1.547 122.051 120.570 -0.109 0.000 2.499 18 I HA 0.192 4.362 4.170 0.000 0.000 0.288 18 I C 0.571 176.594 176.117 -0.156 0.000 1.048 18 I CA -0.771 60.435 61.300 -0.157 0.000 1.062 18 I CB 2.100 39.888 38.000 -0.353 0.000 1.238 18 I HN 0.312 nan 8.210 nan 0.000 0.426 19 S N 3.119 118.796 115.700 -0.038 0.000 2.601 19 S HA 0.526 4.996 4.470 0.000 0.000 0.271 19 S C 0.210 174.865 174.600 0.092 0.000 1.305 19 S CA -0.632 57.578 58.200 0.017 0.000 1.022 19 S CB 1.260 64.501 63.200 0.067 0.000 0.940 19 S HN 0.671 nan 8.310 nan 0.000 0.525 20 T N 0.331 114.983 114.554 0.163 0.000 2.874 20 T HA 0.584 4.934 4.350 0.000 0.000 0.281 20 T C -0.113 174.856 174.700 0.448 0.000 0.994 20 T CA -0.952 61.341 62.100 0.322 0.000 1.015 20 T CB 0.412 69.479 68.868 0.331 0.000 1.028 20 T HN 0.740 nan 8.240 nan 0.000 0.523 21 R N -0.482 120.229 120.500 0.351 0.000 2.854 21 R HA 0.280 4.620 4.340 0.000 0.000 0.271 21 R C 0.934 177.098 176.300 -0.226 0.000 0.996 21 R CA -1.039 55.152 56.100 0.151 0.000 0.961 21 R CB 1.412 31.771 30.300 0.099 0.000 1.182 21 R HN 0.876 nan 8.270 nan 0.000 0.479 22 W N 1.947 122.728 121.300 -0.866 0.000 2.301 22 W HA -0.293 4.367 4.660 0.000 0.000 0.325 22 W C 1.202 177.477 176.519 -0.406 0.000 1.250 22 W CA 1.966 58.627 57.345 -1.140 0.000 1.261 22 W CB -0.107 28.926 29.460 -0.711 0.000 1.157 22 W HN 0.679 nan 8.180 nan 0.000 0.473 23 H N 1.462 120.314 119.070 -0.363 0.000 2.563 23 H HA -0.032 4.524 4.556 0.000 0.000 0.272 23 H C 1.489 176.669 175.328 -0.247 0.000 1.005 23 H CA 1.474 57.322 56.048 -0.333 0.000 1.171 23 H CB -0.644 29.035 29.762 -0.138 0.000 1.351 23 H HN 0.095 nan 8.280 nan 0.000 0.602 24 D N -0.293 119.977 120.400 -0.216 0.000 2.149 24 D HA -0.132 4.508 4.640 0.000 0.000 0.198 24 D C 0.260 176.424 176.300 -0.227 0.000 0.990 24 D CA 0.689 54.570 54.000 -0.199 0.000 0.839 24 D CB -0.249 40.533 40.800 -0.029 0.000 0.948 24 D HN 0.318 nan 8.370 nan 0.000 0.460 25 N N 2.122 120.679 118.700 -0.237 0.000 2.492 25 N HA 0.037 4.777 4.740 0.000 0.000 0.262 25 N C 0.162 175.506 175.510 -0.275 0.000 1.202 25 N CA 0.066 52.988 53.050 -0.213 0.000 0.926 25 N CB 0.855 39.189 38.487 -0.255 0.000 1.078 25 N HN 0.216 nan 8.380 nan 0.000 0.454 26 D N 0.139 120.420 120.400 -0.199 0.000 2.507 26 D HA 0.096 4.736 4.640 0.000 0.000 0.280 26 D C 1.306 177.481 176.300 -0.207 0.000 1.219 26 D CA -0.553 53.312 54.000 -0.225 0.000 1.085 26 D CB 0.346 41.012 40.800 -0.223 0.000 1.134 26 D HN 0.412 nan 8.370 nan 0.000 0.583 27 I N -1.170 119.238 120.570 -0.270 0.000 2.567 27 I HA -0.235 3.935 4.170 0.000 0.000 0.257 27 I C 0.729 176.767 176.117 -0.133 0.000 1.184 27 I CA 0.978 62.131 61.300 -0.246 0.000 1.451 27 I CB -0.037 37.760 38.000 -0.338 0.000 1.089 27 I HN 0.243 nan 8.210 nan 0.000 0.441 28 Y N 0.672 120.938 120.300 -0.057 0.000 2.466 28 Y HA 0.326 4.876 4.550 0.000 0.000 0.272 28 Y C 1.788 177.613 175.900 -0.125 0.000 1.169 28 Y CA -0.001 58.077 58.100 -0.037 0.000 1.285 28 Y CB -0.159 38.318 38.460 0.029 0.000 1.078 28 Y HN 0.299 nan 8.280 nan 0.000 0.523 29 G N -0.896 107.858 108.800 -0.077 0.000 2.176 29 G HA2 -0.211 3.749 3.960 0.000 0.000 0.232 29 G HA3 -0.211 3.749 3.960 0.000 0.000 0.232 29 G C 0.045 174.701 174.900 -0.407 0.000 0.986 29 G CA -0.075 44.864 45.100 -0.269 0.000 0.643 29 G HN 0.415 nan 8.290 nan 0.000 0.522 30 H N -0.837 118.251 119.070 0.031 0.000 2.710 30 H HA 0.560 5.116 4.556 0.000 0.000 0.361 30 H C 0.263 175.604 175.328 0.022 0.000 1.175 30 H CA -0.611 55.465 56.048 0.046 0.000 1.206 30 H CB 1.698 31.503 29.762 0.072 0.000 1.750 30 H HN 0.058 nan 8.280 nan 0.000 0.553 31 V N 2.517 122.546 119.914 0.192 0.000 2.617 31 V HA -0.128 3.992 4.120 0.000 0.000 0.304 31 V C 1.129 177.283 176.094 0.100 0.000 1.040 31 V CA 0.164 62.513 62.300 0.081 0.000 1.149 31 V CB -0.060 31.785 31.823 0.037 0.000 0.914 31 V HN 0.662 nan 8.190 nan 0.000 0.487 32 N N 4.952 123.635 118.700 -0.028 0.000 2.441 32 N HA -0.006 4.734 4.740 0.000 0.000 0.251 32 N C 1.316 176.852 175.510 0.043 0.000 1.242 32 N CA 0.104 53.127 53.050 -0.045 0.000 0.898 32 N CB 0.521 38.922 38.487 -0.144 0.000 1.100 32 N HN 0.836 nan 8.380 nan 0.000 0.443 33 N N 2.285 120.947 118.700 -0.062 0.000 2.381 33 N HA -0.122 4.618 4.740 0.000 0.000 0.182 33 N C 1.412 177.001 175.510 0.132 0.000 1.025 33 N CA 0.762 53.723 53.050 -0.149 0.000 0.888 33 N CB -0.107 37.952 38.487 -0.714 0.000 0.965 33 N HN 0.230 nan 8.380 nan 0.000 0.438 34 V N 1.597 121.546 119.914 0.058 0.000 2.358 34 V HA -0.163 3.957 4.120 0.000 0.000 0.246 34 V C 2.367 178.459 176.094 -0.004 0.000 1.047 34 V CA 1.895 64.251 62.300 0.093 0.000 1.035 34 V CB -0.965 30.845 31.823 -0.022 0.000 0.658 34 V HN 0.370 nan 8.190 nan 0.000 0.452 35 T N -0.716 113.734 114.554 -0.173 0.000 2.849 35 T HA -0.209 4.141 4.350 0.000 0.000 0.270 35 T C 1.686 175.912 174.700 -0.791 0.000 1.066 35 T CA 1.563 63.366 62.100 -0.496 0.000 1.130 35 T CB -0.399 68.127 68.868 -0.571 0.000 0.864 35 T HN 0.498 nan 8.240 nan 0.000 0.481 36 Y N 0.136 120.105 120.300 -0.552 0.000 2.207 36 Y HA -0.137 4.413 4.550 0.000 0.000 0.287 36 Y C 2.073 177.362 175.900 -1.018 0.000 1.156 36 Y CA 0.965 58.684 58.100 -0.634 0.000 1.182 36 Y CB -0.757 37.395 38.460 -0.513 0.000 0.979 36 Y HN 0.334 nan 8.280 nan 0.000 0.521 37 Y N -1.169 118.776 120.300 -0.591 0.000 2.274 37 Y HA -0.208 4.342 4.550 0.000 0.000 0.290 37 Y C 2.489 178.183 175.900 -0.343 0.000 1.145 37 Y CA 0.702 58.456 58.100 -0.577 0.000 1.203 37 Y CB -0.657 37.603 38.460 -0.333 0.000 0.984 37 Y HN 0.095 nan 8.280 nan 0.000 0.533 38 A N -0.015 122.678 122.820 -0.211 0.000 1.930 38 A HA -0.142 4.178 4.320 0.000 0.000 0.217 38 A C 1.800 179.373 177.584 -0.017 0.000 1.175 38 A CA 1.375 53.315 52.037 -0.161 0.000 0.627 38 A CB -1.018 17.832 19.000 -0.250 0.000 0.815 38 A HN 0.391 nan 8.150 nan 0.000 0.443 39 F N -0.744 119.166 119.950 -0.066 0.000 2.171 39 F HA -0.068 4.459 4.527 0.000 0.000 0.300 39 F C 2.060 177.989 175.800 0.216 0.000 1.090 39 F CA 0.206 58.225 58.000 0.033 0.000 1.293 39 F CB -1.173 37.816 39.000 -0.017 0.000 1.013 39 F HN 0.203 nan 8.300 nan 0.000 0.486 40 F N 0.808 120.862 119.950 0.175 0.000 2.075 40 F HA -0.170 4.357 4.527 0.000 0.000 0.297 40 F C 2.314 178.195 175.800 0.135 0.000 1.113 40 F CA 1.045 59.142 58.000 0.161 0.000 1.218 40 F CB -1.475 37.633 39.000 0.180 0.000 0.984 40 F HN -0.013 nan 8.300 nan 0.000 0.472 41 D N -0.485 120.029 120.400 0.190 0.000 2.144 41 D HA -0.129 4.511 4.640 0.000 0.000 0.199 41 D C 2.264 178.657 176.300 0.155 0.000 0.984 41 D CA 1.783 55.821 54.000 0.063 0.000 0.834 41 D CB -0.710 40.061 40.800 -0.048 0.000 0.955 41 D HN 0.194 nan 8.370 nan 0.000 0.465 42 T N 0.389 115.048 114.554 0.175 0.000 2.777 42 T HA -0.049 4.301 4.350 0.000 0.000 0.266 42 T C 1.997 176.807 174.700 0.183 0.000 1.040 42 T CA 1.300 63.504 62.100 0.174 0.000 1.141 42 T CB -0.224 68.764 68.868 0.202 0.000 0.868 42 T HN 0.184 nan 8.240 nan 0.000 0.444 43 A N 0.974 123.916 122.820 0.203 0.000 1.877 43 A HA -0.050 4.270 4.320 0.000 0.000 0.216 43 A C 2.568 180.244 177.584 0.153 0.000 1.186 43 A CA 1.425 53.568 52.037 0.176 0.000 0.620 43 A CB -1.027 18.061 19.000 0.147 0.000 0.822 43 A HN 0.339 nan 8.150 nan 0.000 0.443 44 V N 0.835 120.822 119.914 0.122 0.000 2.244 44 V HA -0.227 3.893 4.120 0.000 0.000 0.244 44 V C 2.258 178.452 176.094 0.166 0.000 1.042 44 V CA 2.149 64.466 62.300 0.029 0.000 1.006 44 V CB -0.976 30.747 31.823 -0.166 0.000 0.641 44 V HN 0.539 nan 8.190 nan 0.000 0.446 45 N N 0.091 118.912 118.700 0.202 0.000 2.223 45 N HA -0.126 4.614 4.740 0.000 0.000 0.185 45 N C 1.846 177.449 175.510 0.154 0.000 1.016 45 N CA 1.746 54.914 53.050 0.196 0.000 0.863 45 N CB -0.587 38.007 38.487 0.179 0.000 0.983 45 N HN 0.494 nan 8.380 nan 0.000 0.429 46 T N 0.144 114.793 114.554 0.159 0.000 2.708 46 T HA -0.172 4.178 4.350 0.000 0.000 0.266 46 T C 1.714 176.502 174.700 0.147 0.000 1.037 46 T CA 1.025 63.213 62.100 0.147 0.000 1.146 46 T CB -0.523 68.446 68.868 0.169 0.000 0.865 46 T HN 0.291 nan 8.240 nan 0.000 0.435 47 Y N 1.769 122.091 120.300 0.036 0.000 2.145 47 Y HA -0.071 4.479 4.550 0.000 0.000 0.286 47 Y C 2.039 177.933 175.900 -0.009 0.000 1.145 47 Y CA 1.152 59.221 58.100 -0.051 0.000 1.148 47 Y CB -0.481 37.855 38.460 -0.207 0.000 0.981 47 Y HN 0.116 nan 8.280 nan 0.000 0.507 48 L N -0.589 120.691 121.223 0.095 0.000 2.093 48 L HA -0.198 4.142 4.340 0.000 0.000 0.208 48 L C 2.503 179.351 176.870 -0.037 0.000 1.085 48 L CA 1.326 56.186 54.840 0.032 0.000 0.755 48 L CB -0.501 41.660 42.059 0.171 0.000 0.904 48 L HN 0.298 nan 8.230 nan 0.000 0.435 49 I N -0.064 120.510 120.570 0.006 0.000 2.315 49 I HA -0.257 3.913 4.170 0.000 0.000 0.248 49 I C 2.233 178.324 176.117 -0.043 0.000 1.117 49 I CA 1.368 62.666 61.300 -0.003 0.000 1.404 49 I CB 0.117 38.136 38.000 0.033 0.000 1.071 49 I HN 0.305 nan 8.210 nan 0.000 0.419 50 E N -0.079 120.079 120.200 -0.070 0.000 2.358 50 E HA -0.133 4.217 4.350 0.000 0.000 0.195 50 E C 1.270 177.772 176.600 -0.163 0.000 1.010 50 E CA 0.567 56.915 56.400 -0.087 0.000 0.856 50 E CB 0.264 29.937 29.700 -0.045 0.000 0.795 50 E HN 0.304 nan 8.360 nan 0.000 0.504 51 R N -1.649 118.683 120.500 -0.279 0.000 2.526 51 R HA 0.130 4.470 4.340 0.000 0.000 0.346 51 R C 1.373 177.503 176.300 -0.283 0.000 0.926 51 R CA 0.293 56.176 56.100 -0.362 0.000 1.147 51 R CB 0.861 30.707 30.300 -0.757 0.000 1.629 51 R HN 0.099 nan 8.270 nan 0.000 0.516 52 G N -0.301 108.379 108.800 -0.200 0.000 2.838 52 G HA2 0.424 4.384 3.960 0.000 0.000 0.210 52 G HA3 0.424 4.384 3.960 0.000 0.000 0.210 52 G C 0.481 175.321 174.900 -0.100 0.000 1.153 52 G CA 0.446 45.468 45.100 -0.130 0.000 0.778 52 G HN 0.480 nan 8.290 nan 0.000 0.539 53 G N -1.071 107.678 108.800 -0.085 0.000 2.555 53 G HA2 -0.005 3.955 3.960 0.000 0.000 0.686 53 G HA3 -0.005 3.955 3.960 0.000 0.000 0.686 53 G C 0.291 175.163 174.900 -0.047 0.000 1.275 53 G CA -0.152 44.909 45.100 -0.065 0.000 0.871 53 G HN 0.677 nan 8.290 nan 0.000 0.603 54 L N 0.252 121.453 121.223 -0.037 0.000 2.141 54 L HA 0.116 4.456 4.340 0.000 0.000 0.209 54 L C 2.334 179.191 176.870 -0.022 0.000 1.094 54 L CA 3.066 57.891 54.840 -0.025 0.000 0.763 54 L CB -0.577 41.470 42.059 -0.019 0.000 0.908 54 L HN 0.688 nan 8.230 nan 0.000 0.437 55 D N -0.227 120.156 120.400 -0.029 0.000 2.104 55 D HA -0.243 4.397 4.640 0.000 0.000 0.194 55 D C 2.200 178.490 176.300 -0.017 0.000 0.994 55 D CA 1.684 55.669 54.000 -0.025 0.000 0.830 55 D CB -0.226 40.551 40.800 -0.040 0.000 0.959 55 D HN 0.238 nan 8.370 nan 0.000 0.452 56 I N 0.735 121.287 120.570 -0.030 0.000 2.142 56 I HA -0.227 3.943 4.170 0.000 0.000 0.240 56 I C 2.310 178.430 176.117 0.004 0.000 1.078 56 I CA 1.423 62.719 61.300 -0.008 0.000 1.343 56 I CB -1.103 36.885 38.000 -0.020 0.000 1.046 56 I HN 0.125 nan 8.210 nan 0.000 0.405 57 Q N 0.095 119.890 119.800 -0.008 0.000 2.181 57 Q HA -0.143 4.198 4.340 0.000 0.000 0.205 57 Q C 2.036 178.039 176.000 0.005 0.000 0.980 57 Q CA 1.592 57.394 55.803 -0.001 0.000 0.862 57 Q CB -0.356 28.376 28.738 -0.010 0.000 0.905 57 Q HN 0.624 nan 8.270 nan 0.000 0.429 58 G N -1.527 107.275 108.800 0.003 0.000 2.986 58 G HA2 0.279 4.239 3.960 0.000 0.000 0.213 58 G HA3 0.279 4.239 3.960 0.000 0.000 0.213 58 G C 0.848 175.755 174.900 0.010 0.000 1.156 58 G CA 0.293 45.396 45.100 0.005 0.000 0.763 58 G HN 0.461 nan 8.290 nan 0.000 0.547 59 G N -1.262 107.547 108.800 0.014 0.000 2.175 59 G HA2 -0.135 3.825 3.960 0.000 0.000 0.244 59 G HA3 -0.135 3.825 3.960 0.000 0.000 0.244 59 G C 0.913 175.827 174.900 0.023 0.000 0.982 59 G CA 1.317 46.429 45.100 0.021 0.000 0.641 59 G HN 0.882 nan 8.290 nan 0.000 0.527 60 E N -0.651 119.560 120.200 0.018 0.000 2.106 60 E HA 0.413 4.763 4.350 0.000 0.000 0.192 60 E C 1.291 177.909 176.600 0.030 0.000 0.984 60 E CA 1.618 58.029 56.400 0.019 0.000 0.806 60 E CB 0.045 29.752 29.700 0.012 0.000 0.750 60 E HN 1.188 nan 8.360 nan 0.000 0.458 61 V N 1.242 121.177 119.914 0.035 0.000 2.495 61 V HA 0.559 4.679 4.120 0.000 0.000 0.298 61 V C 0.026 176.178 176.094 0.096 0.000 1.031 61 V CA -0.489 61.849 62.300 0.064 0.000 0.871 61 V CB 1.269 33.115 31.823 0.039 0.000 0.988 61 V HN 0.587 nan 8.190 nan 0.000 0.432 62 I N 1.418 122.065 120.570 0.129 0.000 3.002 62 I HA 1.010 5.180 4.170 0.000 0.000 0.310 62 I C 0.230 176.436 176.117 0.148 0.000 1.087 62 I CA -0.810 60.563 61.300 0.122 0.000 1.017 62 I CB 2.420 40.452 38.000 0.054 0.000 1.226 62 I HN 0.624 nan 8.210 nan 0.000 0.443 63 G N 4.065 112.841 108.800 -0.040 0.000 2.379 63 G HA2 0.687 4.647 3.960 0.000 0.000 0.327 63 G HA3 0.687 4.647 3.960 0.000 0.000 0.327 63 G C -1.092 173.641 174.900 -0.278 0.000 1.145 63 G CA -0.737 44.042 45.100 -0.535 0.000 0.905 63 G HN 0.580 nan 8.290 nan 0.000 0.466 64 L N 1.748 122.901 121.223 -0.117 0.000 2.365 64 L HA 0.409 4.749 4.340 0.000 0.000 0.273 64 L C -0.222 176.771 176.870 0.205 0.000 1.000 64 L CA -1.207 53.671 54.840 0.064 0.000 0.819 64 L CB 2.480 44.551 42.059 0.019 0.000 1.284 64 L HN 0.178 nan 8.230 nan 0.000 0.418 65 V N 3.457 123.497 119.914 0.209 0.000 2.455 65 V HA 0.043 4.163 4.120 0.000 0.000 0.273 65 V C 0.937 177.088 176.094 0.095 0.000 1.045 65 V CA -0.134 62.276 62.300 0.182 0.000 0.976 65 V CB 1.384 33.228 31.823 0.034 0.000 0.993 65 V HN 0.699 nan 8.190 nan 0.000 0.475 66 V N 1.905 121.880 119.914 0.100 0.000 3.431 66 V HA 0.371 4.491 4.120 0.000 0.000 0.253 66 V C 0.648 176.772 176.094 0.051 0.000 1.184 66 V CA 0.822 63.155 62.300 0.055 0.000 1.104 66 V CB 0.245 32.092 31.823 0.040 0.000 0.799 66 V HN 0.848 nan 8.190 nan 0.000 0.462 67 S N 0.169 115.922 115.700 0.087 0.000 2.565 67 S HA 0.811 5.281 4.470 0.000 0.000 0.269 67 S C -0.704 173.990 174.600 0.157 0.000 1.153 67 S CA 0.220 58.469 58.200 0.082 0.000 0.835 67 S CB 1.932 65.172 63.200 0.066 0.000 1.122 67 S HN 1.705 nan 8.310 nan 0.000 0.462 68 S N 0.054 115.841 115.700 0.146 0.000 2.567 68 S HA 0.888 5.358 4.470 0.000 0.000 0.270 68 S C -0.825 173.935 174.600 0.266 0.000 1.152 68 S CA -0.162 58.202 58.200 0.273 0.000 0.835 68 S CB 0.916 64.273 63.200 0.261 0.000 1.115 68 S HN 2.355 nan 8.310 nan 0.000 0.459 69 S N -0.485 115.459 115.700 0.406 0.000 2.588 69 S HA 0.852 5.322 4.470 0.000 0.000 0.269 69 S C -1.218 173.570 174.600 0.312 0.000 1.157 69 S CA -0.723 57.677 58.200 0.334 0.000 0.824 69 S CB 1.250 64.549 63.200 0.165 0.000 1.126 69 S HN 1.991 nan 8.310 nan 0.000 0.464 70 C N 1.426 120.787 119.300 0.101 0.000 3.006 70 C HA 0.720 5.180 4.460 0.000 0.000 0.359 70 C C -2.106 172.606 174.990 -0.464 0.000 1.103 70 C CA -0.321 58.535 59.018 -0.269 0.000 1.286 70 C CB 0.905 28.207 27.740 -0.729 0.000 1.694 70 C HN 0.994 nan 8.230 nan 0.000 0.511 71 D N 2.743 122.776 120.400 -0.612 0.000 2.256 71 D HA 0.495 5.135 4.640 0.000 0.000 0.246 71 D C -1.275 174.309 176.300 -1.194 0.000 1.042 71 D CA 0.155 53.729 54.000 -0.710 0.000 0.841 71 D CB 1.125 41.585 40.800 -0.566 0.000 1.223 71 D HN 0.536 nan 8.370 nan 0.000 0.470 72 Y N 1.425 121.267 120.300 -0.763 0.000 2.328 72 Y HA 0.278 4.828 4.550 0.000 0.000 0.336 72 Y C 0.425 175.959 175.900 -0.610 0.000 0.960 72 Y CA -0.790 56.882 58.100 -0.713 0.000 1.134 72 Y CB 0.885 39.038 38.460 -0.513 0.000 1.166 72 Y HN 0.286 nan 8.280 nan 0.000 0.464 73 F N 0.714 120.660 119.950 -0.005 0.000 2.514 73 F HA 0.529 5.056 4.527 0.000 0.000 0.281 73 F C 0.977 176.774 175.800 -0.006 0.000 1.060 73 F CA -0.133 57.862 58.000 -0.008 0.000 1.397 73 F CB 0.109 39.095 39.000 -0.023 0.000 1.129 73 F HN 0.434 nan 8.300 nan 0.000 0.620 74 A N 0.817 123.744 122.820 0.178 0.000 2.449 74 A HA 0.683 5.003 4.320 0.000 0.000 0.302 74 A C -2.705 174.920 177.584 0.069 0.000 1.048 74 A CA -1.493 50.601 52.037 0.095 0.000 0.708 74 A CB 0.653 19.717 19.000 0.107 0.000 1.274 74 A HN -0.115 nan 8.150 nan 0.000 0.410 75 P HA 0.421 nan 4.420 nan 0.000 0.275 75 P C -0.176 177.186 177.300 0.104 0.000 1.228 75 P CA -0.016 63.063 63.100 -0.035 0.000 0.786 75 P CB 1.257 32.694 31.700 -0.439 0.000 0.927 76 V N -1.046 118.998 119.914 0.217 0.000 3.019 76 V HA 0.981 5.101 4.120 0.000 0.000 0.317 76 V C -0.801 175.439 176.094 0.243 0.000 1.094 76 V CA -1.251 61.172 62.300 0.206 0.000 1.000 76 V CB 1.530 33.454 31.823 0.169 0.000 1.060 76 V HN 0.804 nan 8.190 nan 0.000 0.443 77 A N 2.336 125.268 122.820 0.186 0.000 2.486 77 A HA 0.757 5.077 4.320 0.000 0.000 0.300 77 A C -0.913 176.748 177.584 0.130 0.000 1.048 77 A CA -0.636 51.500 52.037 0.165 0.000 0.696 77 A CB 1.336 20.419 19.000 0.137 0.000 1.278 77 A HN 1.608 nan 8.150 nan 0.000 0.405 78 F N 4.207 124.174 119.950 0.029 0.000 2.629 78 F HA 0.369 4.896 4.527 0.000 0.000 0.377 78 F C -1.399 174.444 175.800 0.073 0.000 1.101 78 F CA -0.655 57.377 58.000 0.053 0.000 1.301 78 F CB 0.935 39.958 39.000 0.038 0.000 1.062 78 F HN 0.340 nan 8.300 nan 0.000 0.583 79 P HA 0.074 nan 4.420 nan 0.000 0.262 79 P C -0.912 176.182 177.300 -0.343 0.000 1.651 79 P CA -0.031 62.419 63.100 -1.083 0.000 1.119 79 P CB 0.177 31.165 31.700 -1.187 0.000 1.552 80 Q N 0.899 120.600 119.800 -0.165 0.000 2.349 80 Q HA 0.054 4.394 4.340 0.000 0.000 0.287 80 Q C 0.368 176.339 176.000 -0.049 0.000 1.044 80 Q CA 0.525 56.287 55.803 -0.068 0.000 0.918 80 Q CB 0.819 29.553 28.738 -0.008 0.000 1.242 80 Q HN 0.150 nan 8.270 nan 0.000 0.405 81 R N 2.160 122.635 120.500 -0.042 0.000 2.349 81 R HA 0.406 4.746 4.340 0.000 0.000 0.299 81 R C -0.694 175.580 176.300 -0.044 0.000 1.027 81 R CA -0.448 55.626 56.100 -0.043 0.000 0.958 81 R CB 0.496 30.778 30.300 -0.029 0.000 1.047 81 R HN 0.576 nan 8.270 nan 0.000 0.468 82 I N -0.790 119.721 120.570 -0.098 0.000 2.797 82 I HA 0.571 4.741 4.170 0.000 0.000 0.307 82 I C -0.756 175.325 176.117 -0.060 0.000 1.033 82 I CA -0.472 60.773 61.300 -0.092 0.000 1.071 82 I CB 2.214 40.087 38.000 -0.212 0.000 1.255 82 I HN 0.612 nan 8.210 nan 0.000 0.445 86 L N 0.894 121.872 121.223 -0.409 0.000 2.455 86 L HA 1.005 5.345 4.340 0.000 0.000 0.264 86 L C -0.373 176.520 176.870 0.038 0.000 0.968 86 L CA -0.800 53.967 54.840 -0.122 0.000 0.827 86 L CB 2.021 44.011 42.059 -0.115 0.000 1.317 86 L HN 1.001 nan 8.230 nan 0.000 0.407 87 R N 3.042 123.601 120.500 0.098 0.000 2.799 87 R HA 0.849 5.189 4.340 0.000 0.000 0.270 87 R C -1.859 174.450 176.300 0.015 0.000 1.010 87 R CA -1.028 55.093 56.100 0.034 0.000 0.916 87 R CB 1.756 32.058 30.300 0.003 0.000 1.228 87 R HN 0.355 nan 8.270 nan 0.000 0.469 88 V N 1.923 121.826 119.914 -0.018 0.000 2.407 88 V HA 0.442 4.562 4.120 0.000 0.000 0.278 88 V C 0.670 176.718 176.094 -0.077 0.000 1.037 88 V CA 0.216 62.481 62.300 -0.059 0.000 0.900 88 V CB 1.015 32.803 31.823 -0.058 0.000 0.983 88 V HN 1.031 nan 8.190 nan 0.000 0.459 89 A N 5.710 128.468 122.820 -0.104 0.000 2.109 89 A HA 0.532 4.852 4.320 0.000 0.000 0.220 89 A C 1.419 178.951 177.584 -0.086 0.000 1.613 89 A CA 0.867 52.852 52.037 -0.086 0.000 0.620 89 A CB -0.320 18.632 19.000 -0.080 0.000 1.212 89 A HN 0.854 nan 8.150 nan 0.000 0.508 90 R N -0.602 119.839 120.500 -0.099 0.000 2.404 90 R HA 0.660 5.000 4.340 0.000 0.000 0.291 90 R C -1.029 175.214 176.300 -0.095 0.000 1.025 90 R CA -0.213 55.839 56.100 -0.080 0.000 0.991 90 R CB 0.114 30.376 30.300 -0.065 0.000 1.053 90 R HN 0.843 nan 8.270 nan 0.000 0.479 91 L N 2.338 123.525 121.223 -0.059 0.000 2.388 91 L HA 0.695 5.035 4.340 0.000 0.000 0.267 91 L C 0.486 177.347 176.870 -0.016 0.000 0.995 91 L CA -0.476 54.339 54.840 -0.042 0.000 0.864 91 L CB 1.585 43.626 42.059 -0.030 0.000 1.216 91 L HN 0.896 nan 8.230 nan 0.000 0.430 92 G N 2.649 111.448 108.800 -0.002 0.000 2.606 92 G HA2 0.129 4.089 3.960 0.000 0.000 0.262 92 G HA3 0.129 4.089 3.960 0.000 0.000 0.262 92 G C 0.495 175.412 174.900 0.029 0.000 1.394 92 G CA -0.200 44.907 45.100 0.011 0.000 1.044 92 G HN 0.642 nan 8.290 nan 0.000 0.553 93 N N -1.060 117.659 118.700 0.031 0.000 2.084 93 N HA -0.108 4.632 4.740 0.000 0.000 0.190 93 N C 1.510 177.060 175.510 0.067 0.000 1.030 93 N CA 1.525 54.597 53.050 0.037 0.000 0.849 93 N CB 0.136 38.641 38.487 0.030 0.000 1.012 93 N HN 0.300 nan 8.380 nan 0.000 0.423 94 S N -0.863 114.892 115.700 0.092 0.000 2.666 94 S HA 0.128 4.598 4.470 0.000 0.000 0.239 94 S C -0.238 174.495 174.600 0.223 0.000 1.031 94 S CA -0.631 57.662 58.200 0.156 0.000 1.015 94 S CB 0.883 64.151 63.200 0.112 0.000 0.981 94 S HN 0.399 nan 8.310 nan 0.000 0.547 95 S N 0.125 115.922 115.700 0.161 0.000 2.588 95 S HA 0.841 5.311 4.470 0.000 0.000 0.275 95 S C -1.191 173.447 174.600 0.063 0.000 1.130 95 S CA -0.763 57.495 58.200 0.096 0.000 0.855 95 S CB 2.108 65.318 63.200 0.018 0.000 1.116 95 S HN 0.063 nan 8.310 nan 0.000 0.472 96 V N 1.036 120.920 119.914 -0.051 0.000 2.888 96 V HA 0.614 4.734 4.120 0.000 0.000 0.309 96 V C -1.536 174.272 176.094 -0.476 0.000 1.114 96 V CA -0.467 61.696 62.300 -0.228 0.000 0.940 96 V CB 2.024 33.731 31.823 -0.194 0.000 1.021 96 V HN 1.119 nan 8.190 nan 0.000 0.426 97 Q N 4.590 124.128 119.800 -0.437 0.000 2.347 97 Q HA 0.509 4.849 4.340 0.000 0.000 0.262 97 Q C -1.980 173.717 176.000 -0.505 0.000 0.980 97 Q CA -0.513 55.041 55.803 -0.414 0.000 0.867 97 Q CB 1.296 29.915 28.738 -0.198 0.000 1.242 97 Q HN 0.733 nan 8.270 nan 0.000 0.453 98 Y N 1.817 121.900 120.300 -0.363 0.000 2.334 98 Y HA 0.338 4.888 4.550 0.000 0.000 0.328 98 Y C 0.114 175.846 175.900 -0.280 0.000 1.130 98 Y CA -0.673 57.199 58.100 -0.380 0.000 1.163 98 Y CB 1.226 39.282 38.460 -0.674 0.000 1.207 98 Y HN 0.470 nan 8.280 nan 0.000 0.471 99 E N 4.089 124.278 120.200 -0.018 0.000 2.176 99 E HA 0.443 4.793 4.350 0.000 0.000 0.267 99 E C -1.165 175.447 176.600 0.020 0.000 0.893 99 E CA -0.541 55.860 56.400 0.002 0.000 0.761 99 E CB 2.305 32.042 29.700 0.062 0.000 1.133 99 E HN 0.419 nan 8.360 nan 0.000 0.409 100 L N 1.109 122.197 121.223 -0.226 0.000 2.354 100 L HA 0.805 5.145 4.340 0.000 0.000 0.264 100 L C -0.349 176.180 176.870 -0.570 0.000 1.008 100 L CA -0.871 53.672 54.840 -0.494 0.000 0.819 100 L CB 1.749 43.247 42.059 -0.935 0.000 1.339 100 L HN 0.605 nan 8.230 nan 0.000 0.420 101 A N 2.501 124.888 122.820 -0.723 0.000 2.520 101 A HA 0.685 5.005 4.320 0.000 0.000 0.298 101 A C -1.655 175.608 177.584 -0.536 0.000 1.051 101 A CA -0.456 51.196 52.037 -0.642 0.000 0.690 101 A CB 1.991 20.464 19.000 -0.879 0.000 1.281 101 A HN 0.649 nan 8.150 nan 0.000 0.402 102 L N 2.020 123.005 121.223 -0.397 0.000 2.282 102 L HA 0.819 5.159 4.340 0.000 0.000 0.288 102 L C -1.629 174.971 176.870 -0.451 0.000 1.033 102 L CA -0.441 54.274 54.840 -0.208 0.000 0.807 102 L CB 0.551 42.672 42.059 0.104 0.000 1.209 102 L HN 0.636 nan 8.230 nan 0.000 0.423 103 F N 4.261 124.251 119.950 0.066 0.000 2.522 103 F HA 0.502 5.029 4.527 0.000 0.000 0.324 103 F C -0.174 175.659 175.800 0.056 0.000 1.077 103 F CA -0.769 57.280 58.000 0.083 0.000 0.944 103 F CB 1.397 40.460 39.000 0.104 0.000 1.175 103 F HN 0.193 nan 8.300 nan 0.000 0.468 104 L N 1.632 122.989 121.223 0.223 0.000 2.395 104 L HA 0.262 4.602 4.340 0.000 0.000 0.269 104 L C 0.271 177.216 176.870 0.126 0.000 1.133 104 L CA -0.620 54.301 54.840 0.135 0.000 0.812 104 L CB 0.532 42.653 42.059 0.104 0.000 1.125 104 L HN 0.608 nan 8.230 nan 0.000 0.452 105 E N 1.461 121.702 120.200 0.069 0.000 2.452 105 E HA 0.068 4.418 4.350 0.000 0.000 0.261 105 E C 1.016 177.628 176.600 0.020 0.000 0.987 105 E CA 0.749 57.169 56.400 0.033 0.000 0.926 105 E CB 0.257 29.962 29.700 0.008 0.000 0.934 105 E HN 0.864 nan 8.360 nan 0.000 0.452 106 G N 2.251 111.043 108.800 -0.012 0.000 2.212 106 G HA2 -0.288 3.672 3.960 0.000 0.000 0.266 106 G HA3 -0.288 3.672 3.960 0.000 0.000 0.266 106 G C 0.066 174.960 174.900 -0.009 0.000 0.978 106 G CA 0.239 45.325 45.100 -0.024 0.000 0.632 106 G HN 0.482 nan 8.290 nan 0.000 0.537 107 Q N -0.545 119.274 119.800 0.032 0.000 2.226 107 Q HA 0.623 4.963 4.340 0.000 0.000 0.256 107 Q C 0.978 177.024 176.000 0.077 0.000 0.962 107 Q CA -0.676 55.173 55.803 0.077 0.000 0.887 107 Q CB 1.831 30.655 28.738 0.143 0.000 1.282 107 Q HN 0.347 nan 8.270 nan 0.000 0.449 108 R N 0.445 121.001 120.500 0.093 0.000 2.146 108 R HA 0.063 4.403 4.340 0.000 0.000 0.206 108 R C -0.078 176.417 176.300 0.324 0.000 1.049 108 R CA 0.391 56.546 56.100 0.091 0.000 1.029 108 R CB 0.687 31.010 30.300 0.038 0.000 0.949 108 R HN 0.621 nan 8.270 nan 0.000 0.471 109 E N 1.037 121.408 120.200 0.284 0.000 2.289 109 E HA 0.212 4.562 4.350 0.000 0.000 0.278 109 E C -0.875 175.886 176.600 0.267 0.000 1.032 109 E CA -0.269 56.275 56.400 0.240 0.000 0.854 109 E CB 1.603 31.355 29.700 0.087 0.000 1.046 109 E HN 0.288 nan 8.360 nan 0.000 0.409 110 A N 2.285 125.147 122.820 0.071 0.000 2.445 110 A HA 0.021 4.341 4.320 0.000 0.000 0.242 110 A C 0.955 178.536 177.584 -0.006 0.000 1.075 110 A CA -0.464 51.356 52.037 -0.362 0.000 0.777 110 A CB 0.358 19.043 19.000 -0.525 0.000 1.013 110 A HN 0.907 nan 8.150 nan 0.000 0.493 111 C N 0.949 120.243 119.300 -0.010 0.000 2.485 111 C HA 0.490 4.950 4.460 0.000 0.000 0.277 111 C C 1.400 176.483 174.990 0.154 0.000 1.376 111 C CA 0.996 60.100 59.018 0.143 0.000 1.759 111 C CB -1.339 26.488 27.740 0.145 0.000 1.970 111 C HN 1.029 nan 8.230 nan 0.000 0.509 112 A N -0.737 122.104 122.820 0.034 0.000 2.612 112 A HA 0.808 5.128 4.320 0.000 0.000 0.293 112 A C -1.513 175.983 177.584 -0.148 0.000 1.075 112 A CA 0.259 52.152 52.037 -0.240 0.000 0.680 112 A CB 0.635 19.380 19.000 -0.425 0.000 1.279 112 A HN 0.680 nan 8.150 nan 0.000 0.411 113 A N -0.154 122.532 122.820 -0.225 0.000 2.520 113 A HA 0.962 5.282 4.320 0.000 0.000 0.298 113 A C -0.023 177.495 177.584 -0.109 0.000 1.051 113 A CA 0.199 52.183 52.037 -0.088 0.000 0.690 113 A CB 1.358 20.425 19.000 0.113 0.000 1.281 113 A HN 2.542 nan 8.150 nan 0.000 0.402 114 G N 0.616 109.337 108.800 -0.131 0.000 2.793 114 G HA2 0.805 4.765 3.960 0.000 0.000 0.248 114 G HA3 0.805 4.765 3.960 0.000 0.000 0.248 114 G C -1.119 173.705 174.900 -0.127 0.000 1.198 114 G CA -0.152 44.919 45.100 -0.048 0.000 0.865 114 G HN 1.381 nan 8.290 nan 0.000 0.534 115 R N -1.396 119.121 120.500 0.030 0.000 2.664 115 R HA 0.676 5.016 4.340 0.000 0.000 0.266 115 R C -1.558 174.917 176.300 0.292 0.000 1.046 115 R CA -0.885 55.244 56.100 0.048 0.000 0.885 115 R CB 1.451 31.771 30.300 0.034 0.000 1.254 115 R HN 1.112 nan 8.270 nan 0.000 0.465 116 F N -1.135 118.878 119.950 0.105 0.000 2.685 116 F HA 0.790 5.317 4.527 0.000 0.000 0.315 116 F C -1.826 174.022 175.800 0.080 0.000 1.126 116 F CA -1.306 56.767 58.000 0.121 0.000 0.950 116 F CB 1.466 40.558 39.000 0.153 0.000 1.360 116 F HN 0.199 nan 8.300 nan 0.000 0.469 117 V N 1.227 121.257 119.914 0.193 0.000 2.495 117 V HA 0.390 4.510 4.120 0.000 0.000 0.298 117 V C -0.998 175.172 176.094 0.126 0.000 1.031 117 V CA -0.522 61.778 62.300 -0.001 0.000 0.871 117 V CB 1.544 33.365 31.823 -0.002 0.000 0.988 117 V HN 0.878 nan 8.190 nan 0.000 0.432 118 H N 2.159 121.229 119.070 0.001 0.000 2.467 118 H HA 0.591 5.147 4.556 0.000 0.000 0.326 118 H C -0.607 174.520 175.328 -0.335 0.000 1.094 118 H CA -0.719 55.249 56.048 -0.134 0.000 1.253 118 H CB 1.938 31.475 29.762 -0.376 0.000 1.439 118 H HN 0.450 nan 8.280 nan 0.000 0.479 119 V N 5.253 125.088 119.914 -0.131 0.000 2.407 119 V HA 0.113 4.233 4.120 0.000 0.000 0.278 119 V C -0.298 175.610 176.094 -0.310 0.000 1.037 119 V CA -0.486 61.720 62.300 -0.157 0.000 0.900 119 V CB 0.377 32.181 31.823 -0.032 0.000 0.983 119 V HN 0.578 nan 8.190 nan 0.000 0.459 120 F N 4.883 124.871 119.950 0.065 0.000 2.438 120 F HA 0.558 5.086 4.527 0.000 0.000 0.356 120 F C 0.404 176.218 175.800 0.023 0.000 1.099 120 F CA -0.258 57.760 58.000 0.029 0.000 1.185 120 F CB 1.312 40.326 39.000 0.024 0.000 1.115 120 F HN 0.416 nan 8.300 nan 0.000 0.526 121 V N -0.242 119.775 119.914 0.172 0.000 3.102 121 V HA 0.494 4.614 4.120 0.000 0.000 0.312 121 V C -0.470 175.678 176.094 0.089 0.000 1.135 121 V CA -1.313 61.048 62.300 0.101 0.000 1.022 121 V CB 1.710 33.566 31.823 0.056 0.000 1.056 121 V HN 0.676 nan 8.190 nan 0.000 0.436 122 E N 0.748 120.985 120.200 0.061 0.000 2.415 122 E HA 0.272 4.622 4.350 0.000 0.000 0.263 122 E C 1.538 178.162 176.600 0.039 0.000 0.995 122 E CA 0.743 57.170 56.400 0.045 0.000 0.915 122 E CB 1.416 31.136 29.700 0.034 0.000 0.951 122 E HN 0.850 nan 8.360 nan 0.000 0.449 123 R N 3.305 123.827 120.500 0.036 0.000 2.082 123 R HA -0.195 4.145 4.340 0.000 0.000 0.234 123 R C 2.298 178.612 176.300 0.024 0.000 1.136 123 R CA 2.339 58.458 56.100 0.031 0.000 0.935 123 R CB -1.663 nan 30.300 nan 0.000 0.842 123 R HN 0.626 nan 8.270 nan 0.000 0.430 124 R N 0.554 121.067 120.500 0.021 0.000 2.323 124 R HA 0.171 4.511 4.340 0.000 0.000 0.198 124 R C 2.110 178.419 176.300 0.015 0.000 0.988 124 R CA 1.770 57.879 56.100 0.016 0.000 1.041 124 R CB -0.810 29.499 30.300 0.014 0.000 0.926 124 R HN 0.764 nan 8.270 nan 0.000 0.476 125 S N -2.944 112.767 115.700 0.018 0.000 2.648 125 S HA 0.332 4.802 4.470 0.000 0.000 0.270 125 S C 1.439 176.050 174.600 0.019 0.000 1.080 125 S CA 1.415 59.625 58.200 0.017 0.000 1.159 125 S CB 0.031 63.241 63.200 0.018 0.000 1.091 125 S HN 1.614 nan 8.310 nan 0.000 0.605 126 S N 0.060 115.773 115.700 0.022 0.000 3.419 126 S HA -0.149 4.321 4.470 0.000 0.000 0.350 126 S C 0.469 175.084 174.600 0.025 0.000 1.128 126 S CA 1.595 59.809 58.200 0.023 0.000 0.999 126 S CB -2.713 60.498 63.200 0.017 0.000 0.923 126 S HN 1.430 nan 8.310 nan 0.000 0.522 127 R N 0.348 120.865 120.500 0.028 0.000 2.308 127 R HA 0.725 5.066 4.340 0.000 0.000 0.305 127 R C -2.335 173.989 176.300 0.040 0.000 1.053 127 R CA -1.455 54.662 56.100 0.029 0.000 0.957 127 R CB -0.649 29.666 30.300 0.025 0.000 1.022 127 R HN 0.377 nan 8.270 nan 0.000 0.461 128 P HA 0.154 nan 4.420 nan 0.000 0.266 128 P C -0.324 177.013 177.300 0.063 0.000 1.195 128 P CA -0.109 63.025 63.100 0.058 0.000 0.768 128 P CB 0.984 32.713 31.700 0.048 0.000 0.838 129 V N -0.940 119.026 119.914 0.087 0.000 3.102 129 V HA 0.877 4.997 4.120 0.000 0.000 0.312 129 V C -0.324 175.817 176.094 0.077 0.000 1.135 129 V CA -1.708 60.634 62.300 0.070 0.000 1.022 129 V CB 1.475 33.334 31.823 0.061 0.000 1.056 129 V HN 0.570 nan 8.190 nan 0.000 0.436 130 A N 2.202 125.050 122.820 0.047 0.000 2.477 130 A HA 0.591 4.911 4.320 0.000 0.000 0.246 130 A C 0.188 177.781 177.584 0.015 0.000 1.078 130 A CA -0.379 51.678 52.037 0.035 0.000 0.770 130 A CB -0.376 18.634 19.000 0.017 0.000 1.011 130 A HN 0.854 nan 8.150 nan 0.000 0.494 131 I N 4.374 124.943 120.570 -0.002 0.000 2.668 131 I HA 0.081 4.251 4.170 0.000 0.000 0.285 131 I C -1.529 174.524 176.117 -0.106 0.000 1.168 131 I CA -1.002 60.236 61.300 -0.105 0.000 1.424 131 I CB 0.468 38.392 38.000 -0.126 0.000 1.377 131 I HN 0.524 nan 8.210 nan 0.000 0.560 132 P HA 0.098 nan 4.420 nan 0.000 0.272 132 P C 0.447 177.692 177.300 -0.092 0.000 1.223 132 P CA -0.147 62.899 63.100 -0.090 0.000 0.784 132 P CB 0.686 32.337 31.700 -0.083 0.000 0.923 133 Q N 2.191 121.956 119.800 -0.059 0.000 2.118 133 Q HA -0.282 4.058 4.340 0.000 0.000 0.211 133 Q C 2.078 178.047 176.000 -0.051 0.000 0.998 133 Q CA 2.689 58.464 55.803 -0.047 0.000 0.872 133 Q CB -1.735 26.984 28.738 -0.031 0.000 0.925 133 Q HN 0.750 nan 8.270 nan 0.000 0.414 134 E N -0.771 119.395 120.200 -0.056 0.000 2.150 134 E HA -0.089 4.261 4.350 0.000 0.000 0.193 134 E C 1.995 178.552 176.600 -0.071 0.000 0.985 134 E CA 0.927 57.294 56.400 -0.056 0.000 0.814 134 E CB -0.041 29.626 29.700 -0.054 0.000 0.752 134 E HN 0.500 nan 8.360 nan 0.000 0.466 135 L N 1.096 122.256 121.223 -0.105 0.000 2.044 135 L HA -0.108 4.232 4.340 0.000 0.000 0.205 135 L C 2.355 179.166 176.870 -0.097 0.000 1.075 135 L CA 1.731 56.485 54.840 -0.143 0.000 0.747 135 L CB -0.505 41.383 42.059 -0.286 0.000 0.903 135 L HN -0.030 nan 8.230 nan 0.000 0.435 136 R N -0.539 119.905 120.500 -0.093 0.000 2.083 136 R HA -0.182 4.158 4.340 0.000 0.000 0.237 136 R C 1.911 178.205 176.300 -0.010 0.000 1.137 136 R CA 1.983 58.052 56.100 -0.051 0.000 0.951 136 R CB -0.328 29.945 30.300 -0.045 0.000 0.851 136 R HN 0.384 nan 8.270 nan 0.000 0.434 137 D N 0.310 120.704 120.400 -0.010 0.000 2.123 137 D HA -0.158 4.482 4.640 0.000 0.000 0.196 137 D C 1.742 178.069 176.300 0.045 0.000 0.992 137 D CA 1.619 55.626 54.000 0.011 0.000 0.833 137 D CB -0.349 40.452 40.800 0.001 0.000 0.954 137 D HN 0.438 nan 8.370 nan 0.000 0.455 138 A N 0.416 123.264 122.820 0.047 0.000 1.933 138 A HA -0.105 4.215 4.320 0.000 0.000 0.218 138 A C 2.372 180.115 177.584 0.267 0.000 1.175 138 A CA 0.897 53.010 52.037 0.127 0.000 0.628 138 A CB -0.602 18.411 19.000 0.022 0.000 0.814 138 A HN 0.206 nan 8.150 nan 0.000 0.444 139 L N -1.163 120.162 121.223 0.169 0.000 2.068 139 L HA -0.064 4.276 4.340 0.000 0.000 0.204 139 L C 3.057 179.974 176.870 0.078 0.000 1.076 139 L CA 0.873 55.804 54.840 0.152 0.000 0.753 139 L CB -0.565 41.560 42.059 0.109 0.000 0.910 139 L HN 0.388 nan 8.230 nan 0.000 0.439 140 A N 0.320 123.172 122.820 0.054 0.000 1.978 140 A HA -0.158 4.162 4.320 0.000 0.000 0.220 140 A C 2.437 180.045 177.584 0.040 0.000 1.170 140 A CA 1.616 53.672 52.037 0.031 0.000 0.636 140 A CB -0.617 18.395 19.000 0.021 0.000 0.810 140 A HN 0.397 nan 8.150 nan 0.000 0.448 141 A N -0.861 122.002 122.820 0.071 0.000 2.121 141 A HA 0.148 4.468 4.320 0.000 0.000 0.218 141 A C 1.752 179.369 177.584 0.055 0.000 1.154 141 A CA 1.026 53.111 52.037 0.079 0.000 0.679 141 A CB -0.391 18.686 19.000 0.129 0.000 0.795 141 A HN 0.465 nan 8.150 nan 0.000 0.458 142 L N -0.485 120.752 121.223 0.022 0.000 2.628 142 L HA 0.104 4.444 4.340 0.000 0.000 0.229 142 L C 0.339 177.200 176.870 -0.015 0.000 1.137 142 L CA -0.136 54.686 54.840 -0.029 0.000 0.909 142 L CB 0.044 42.029 42.059 -0.125 0.000 1.137 142 L HN 0.423 nan 8.230 nan 0.000 0.470 143 Q N 0.564 120.361 119.800 -0.005 0.000 2.243 143 Q HA 0.452 4.792 4.340 0.000 0.000 0.252 143 Q C 0.398 176.389 176.000 -0.014 0.000 0.909 143 Q CA 0.204 55.997 55.803 -0.017 0.000 0.922 143 Q CB 1.820 30.549 28.738 -0.015 0.000 1.215 143 Q HN 0.330 nan 8.270 nan 0.000 0.427 144 S N 0.000 115.683 115.700 -0.028 0.000 2.498 144 S HA 0.000 4.470 4.470 0.000 0.000 0.327 144 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 144 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517