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 2o5u_1_C DATA FIRST_RESID 6 DATA SEQUENCE RPLREQYLHF QPISTRWHDN DIYGHVNNVT YYAFFDTAVN TYLIERGGLD DATA SEQUENCE IQGGEVIGLV VSSSCDYFAP VAFPQRIEMG LRVARLGNSS VQYELALFLE DATA SEQUENCE GQREACAAGR FVHVFVERRS SRPVAIPQEL RDALAALQSS 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 0.000 176.198 176.300 -0.170 0.000 0.893 6 R CA 0.000 55.797 56.100 -0.505 0.000 0.921 6 R CB 0.000 29.922 30.300 -0.630 0.000 0.687 7 P HA 0.110 nan 4.420 nan 0.000 0.268 7 P C -0.853 176.626 177.300 0.298 0.000 1.208 7 P CA -0.081 63.126 63.100 0.179 0.000 0.777 7 P CB 0.531 32.446 31.700 0.357 0.000 0.875 8 L N 1.516 122.955 121.223 0.360 0.000 2.342 8 L HA 0.463 4.816 4.340 0.022 0.000 0.271 8 L C 1.986 179.132 176.870 0.460 0.000 1.008 8 L CA -0.905 54.153 54.840 0.362 0.000 0.818 8 L CB 1.448 43.606 42.059 0.165 0.000 1.296 8 L HN 0.355 nan 8.230 nan 0.000 0.427 9 R N 1.515 122.120 120.500 0.174 0.000 2.140 9 R HA -0.208 4.145 4.340 0.022 0.000 0.250 9 R C 1.762 178.206 176.300 0.240 0.000 1.150 9 R CA 2.303 58.328 56.100 -0.125 0.000 0.966 9 R CB 0.011 30.003 30.300 -0.513 0.000 0.869 9 R HN 0.822 nan 8.270 nan 0.000 0.445 10 E N 0.218 120.495 120.200 0.129 0.000 2.409 10 E HA -0.219 4.144 4.350 0.022 0.000 0.198 10 E C 1.221 177.884 176.600 0.105 0.000 1.024 10 E CA 1.059 57.525 56.400 0.110 0.000 0.861 10 E CB -0.140 29.585 29.700 0.041 0.000 0.788 10 E HN 0.581 nan 8.360 nan 0.000 0.521 11 Q N -0.346 119.519 119.800 0.108 0.000 2.472 11 Q HA 0.055 4.408 4.340 0.022 0.000 0.208 11 Q C -0.322 175.469 176.000 -0.348 0.000 0.958 11 Q CA 0.513 56.249 55.803 -0.112 0.000 0.932 11 Q CB 0.046 28.678 28.738 -0.175 0.000 1.007 11 Q HN 0.295 nan 8.270 nan 0.000 0.508 12 Y N -1.388 118.954 120.300 0.070 0.000 2.528 12 Y HA 0.205 4.766 4.550 0.018 0.000 0.335 12 Y C 0.498 176.311 175.900 -0.146 0.000 1.093 12 Y CA -0.786 57.254 58.100 -0.100 0.000 1.134 12 Y CB 1.106 39.419 38.460 -0.246 0.000 1.253 12 Y HN -0.166 nan 8.280 nan 0.000 0.478 13 L N 0.151 121.312 121.223 -0.104 0.000 2.575 13 L HA 0.202 4.555 4.340 0.022 0.000 0.228 13 L C -0.368 176.495 176.870 -0.013 0.000 1.075 13 L CA 0.420 55.241 54.840 -0.030 0.000 0.867 13 L CB -0.041 41.998 42.059 -0.033 0.000 1.097 13 L HN 0.666 nan 8.230 nan 0.000 0.485 14 H N -1.312 117.540 119.070 -0.362 0.000 2.974 14 H HA 0.597 5.166 4.556 0.021 0.000 0.366 14 H C -1.626 173.391 175.328 -0.518 0.000 1.155 14 H CA -0.966 54.940 56.048 -0.237 0.000 1.186 14 H CB 1.275 30.929 29.762 -0.179 0.000 1.799 14 H HN -0.200 nan 8.280 nan 0.000 0.541 15 F N 2.192 121.752 119.950 -0.650 0.000 2.565 15 F HA 0.402 4.944 4.527 0.024 0.000 0.313 15 F C -0.606 174.969 175.800 -0.374 0.000 1.091 15 F CA -0.618 57.175 58.000 -0.345 0.000 0.915 15 F CB 2.536 41.408 39.000 -0.213 0.000 1.208 15 F HN 0.538 nan 8.300 nan 0.000 0.453 16 Q N 4.811 124.635 119.800 0.041 0.000 2.263 16 Q HA 0.405 4.759 4.340 0.022 0.000 0.266 16 Q C -2.977 173.060 176.000 0.062 0.000 1.002 16 Q CA -2.249 53.590 55.803 0.060 0.000 0.790 16 Q CB 2.946 31.769 28.738 0.142 0.000 1.272 16 Q HN 0.225 nan 8.270 nan 0.000 0.435 17 P HA 0.199 nan 4.420 nan 0.000 0.271 17 P C -0.744 176.551 177.300 -0.008 0.000 1.216 17 P CA 0.201 63.304 63.100 0.006 0.000 0.776 17 P CB 0.928 32.633 31.700 0.008 0.000 0.881 18 I N 1.358 121.882 120.570 -0.076 0.000 2.533 18 I HA 0.166 4.350 4.170 0.022 0.000 0.290 18 I C 0.553 176.624 176.117 -0.077 0.000 1.056 18 I CA -0.874 60.380 61.300 -0.077 0.000 1.057 18 I CB 2.163 40.058 38.000 -0.175 0.000 1.240 18 I HN 0.292 nan 8.210 nan 0.000 0.423 19 S N 2.976 118.686 115.700 0.017 0.000 2.565 19 S HA 0.370 4.853 4.470 0.022 0.000 0.276 19 S C 0.242 174.913 174.600 0.118 0.000 1.326 19 S CA -0.662 57.574 58.200 0.059 0.000 1.045 19 S CB 0.918 64.172 63.200 0.090 0.000 0.918 19 S HN 0.693 nan 8.310 nan 0.000 0.505 20 T N 1.235 115.891 114.554 0.169 0.000 2.882 20 T HA 0.525 4.889 4.350 0.022 0.000 0.287 20 T C -0.053 174.890 174.700 0.405 0.000 1.014 20 T CA -0.890 61.391 62.100 0.302 0.000 1.049 20 T CB 0.361 69.432 68.868 0.337 0.000 1.001 20 T HN 0.767 nan 8.240 nan 0.000 0.525 21 R N 0.114 120.759 120.500 0.241 0.000 2.854 21 R HA 0.296 4.649 4.340 0.022 0.000 0.271 21 R C 0.963 176.935 176.300 -0.547 0.000 0.996 21 R CA -1.084 54.999 56.100 -0.028 0.000 0.961 21 R CB 1.261 31.580 30.300 0.032 0.000 1.182 21 R HN 0.877 nan 8.270 nan 0.000 0.479 22 W N 2.330 123.012 121.300 -1.029 0.000 2.317 22 W HA -0.260 4.414 4.660 0.024 0.000 0.318 22 W C 1.016 177.272 176.519 -0.438 0.000 1.227 22 W CA 1.886 58.529 57.345 -1.171 0.000 1.269 22 W CB -0.028 29.079 29.460 -0.588 0.000 1.155 22 W HN 0.712 nan 8.180 nan 0.000 0.484 23 H N 0.376 119.278 119.070 -0.280 0.000 2.543 23 H HA -0.052 4.518 4.556 0.023 0.000 0.269 23 H C 1.372 176.562 175.328 -0.231 0.000 1.005 23 H CA 0.320 56.216 56.048 -0.253 0.000 1.146 23 H CB -0.055 29.695 29.762 -0.019 0.000 1.353 23 H HN 0.005 nan 8.280 nan 0.000 0.595 24 D N 0.374 120.699 120.400 -0.125 0.000 2.149 24 D HA -0.137 4.516 4.640 0.022 0.000 0.198 24 D C 0.267 176.513 176.300 -0.089 0.000 0.990 24 D CA 0.853 54.794 54.000 -0.099 0.000 0.839 24 D CB -0.147 40.666 40.800 0.022 0.000 0.948 24 D HN 0.345 nan 8.370 nan 0.000 0.460 25 N N 1.931 120.551 118.700 -0.133 0.000 2.520 25 N HA 0.071 4.824 4.740 0.022 0.000 0.273 25 N C 0.105 175.547 175.510 -0.113 0.000 1.155 25 N CA -0.061 52.917 53.050 -0.120 0.000 0.967 25 N CB 1.106 39.462 38.487 -0.217 0.000 1.092 25 N HN 0.186 nan 8.380 nan 0.000 0.457 26 D N 0.090 120.441 120.400 -0.082 0.000 2.560 26 D HA 0.132 4.786 4.640 0.022 0.000 0.277 26 D C 1.285 177.501 176.300 -0.140 0.000 1.194 26 D CA -0.592 53.349 54.000 -0.098 0.000 1.092 26 D CB 0.296 41.026 40.800 -0.118 0.000 1.169 26 D HN 0.378 nan 8.370 nan 0.000 0.607 27 I N -1.099 119.337 120.570 -0.223 0.000 2.567 27 I HA -0.251 3.933 4.170 0.022 0.000 0.257 27 I C 0.820 176.860 176.117 -0.128 0.000 1.184 27 I CA 1.033 62.194 61.300 -0.232 0.000 1.451 27 I CB -0.032 37.765 38.000 -0.338 0.000 1.089 27 I HN 0.242 nan 8.210 nan 0.000 0.441 28 Y N 0.501 120.764 120.300 -0.062 0.000 2.466 28 Y HA 0.290 4.853 4.550 0.021 0.000 0.272 28 Y C 1.852 177.649 175.900 -0.172 0.000 1.169 28 Y CA 0.053 58.111 58.100 -0.072 0.000 1.285 28 Y CB -0.155 38.292 38.460 -0.023 0.000 1.078 28 Y HN 0.303 nan 8.280 nan 0.000 0.523 29 G N -1.116 107.634 108.800 -0.082 0.000 2.195 29 G HA2 -0.201 3.773 3.960 0.022 0.000 0.224 29 G HA3 -0.201 3.773 3.960 0.022 0.000 0.224 29 G C 0.094 174.770 174.900 -0.373 0.000 0.990 29 G CA -0.068 44.874 45.100 -0.263 0.000 0.639 29 G HN 0.407 nan 8.290 nan 0.000 0.514 30 H N -0.726 118.372 119.070 0.046 0.000 2.797 30 H HA 0.555 5.125 4.556 0.023 0.000 0.362 30 H C 0.267 175.624 175.328 0.049 0.000 1.183 30 H CA -0.542 55.539 56.048 0.055 0.000 1.197 30 H CB 1.497 31.306 29.762 0.079 0.000 1.835 30 H HN 0.071 nan 8.280 nan 0.000 0.567 31 V N 2.613 122.663 119.914 0.227 0.000 2.509 31 V HA -0.140 3.994 4.120 0.022 0.000 0.297 31 V C 1.182 177.373 176.094 0.161 0.000 1.014 31 V CA 0.219 62.601 62.300 0.136 0.000 1.127 31 V CB -0.553 31.328 31.823 0.096 0.000 0.925 31 V HN 0.630 nan 8.190 nan 0.000 0.480 32 N N 4.389 123.115 118.700 0.042 0.000 2.454 32 N HA -0.037 4.717 4.740 0.022 0.000 0.254 32 N C 1.353 176.891 175.510 0.047 0.000 1.228 32 N CA 0.411 53.462 53.050 0.003 0.000 0.900 32 N CB 0.579 39.021 38.487 -0.075 0.000 1.089 32 N HN 0.853 nan 8.380 nan 0.000 0.449 33 N N 2.258 120.894 118.700 -0.107 0.000 2.184 33 N HA -0.209 4.545 4.740 0.022 0.000 0.190 33 N C 1.411 176.957 175.510 0.060 0.000 1.011 33 N CA 1.443 54.317 53.050 -0.293 0.000 0.867 33 N CB -0.166 37.915 38.487 -0.677 0.000 0.993 33 N HN 0.273 nan 8.380 nan 0.000 0.433 34 V N 0.405 120.336 119.914 0.028 0.000 2.427 34 V HA -0.212 3.921 4.120 0.022 0.000 0.248 34 V C 2.238 178.324 176.094 -0.014 0.000 1.051 34 V CA 2.137 64.482 62.300 0.075 0.000 1.048 34 V CB -1.082 30.724 31.823 -0.028 0.000 0.666 34 V HN 0.519 nan 8.190 nan 0.000 0.456 35 T N -0.717 113.742 114.554 -0.159 0.000 2.833 35 T HA -0.216 4.148 4.350 0.022 0.000 0.269 35 T C 1.730 175.969 174.700 -0.769 0.000 1.054 35 T CA 1.686 63.487 62.100 -0.499 0.000 1.135 35 T CB -0.422 68.092 68.868 -0.590 0.000 0.869 35 T HN 0.482 nan 8.240 nan 0.000 0.466 36 Y N 0.292 120.262 120.300 -0.549 0.000 2.193 36 Y HA -0.152 4.415 4.550 0.027 0.000 0.285 36 Y C 2.122 177.460 175.900 -0.936 0.000 1.166 36 Y CA 0.801 58.546 58.100 -0.590 0.000 1.181 36 Y CB -0.943 37.224 38.460 -0.488 0.000 0.976 36 Y HN 0.333 nan 8.280 nan 0.000 0.520 37 Y N -1.137 118.855 120.300 -0.514 0.000 2.293 37 Y HA -0.186 4.372 4.550 0.014 0.000 0.291 37 Y C 2.489 178.223 175.900 -0.276 0.000 1.137 37 Y CA 0.682 58.480 58.100 -0.504 0.000 1.202 37 Y CB -0.586 37.701 38.460 -0.289 0.000 0.990 37 Y HN 0.103 nan 8.280 nan 0.000 0.537 38 A N 0.020 122.738 122.820 -0.170 0.000 1.898 38 A HA -0.144 4.189 4.320 0.022 0.000 0.216 38 A C 1.810 179.392 177.584 -0.003 0.000 1.181 38 A CA 1.425 53.378 52.037 -0.140 0.000 0.620 38 A CB -1.062 17.784 19.000 -0.257 0.000 0.819 38 A HN 0.386 nan 8.150 nan 0.000 0.442 39 F N -0.703 119.227 119.950 -0.033 0.000 2.171 39 F HA -0.098 4.441 4.527 0.021 0.000 0.300 39 F C 2.090 178.032 175.800 0.237 0.000 1.090 39 F CA 0.382 58.413 58.000 0.051 0.000 1.293 39 F CB -1.206 37.789 39.000 -0.007 0.000 1.013 39 F HN 0.196 nan 8.300 nan 0.000 0.486 40 F N 0.644 120.738 119.950 0.240 0.000 2.102 40 F HA -0.170 4.367 4.527 0.016 0.000 0.298 40 F C 2.341 178.283 175.800 0.237 0.000 1.105 40 F CA 1.095 59.247 58.000 0.253 0.000 1.239 40 F CB -1.510 37.679 39.000 0.315 0.000 0.991 40 F HN -0.007 nan 8.300 nan 0.000 0.474 41 D N -0.414 120.137 120.400 0.251 0.000 2.104 41 D HA -0.148 4.506 4.640 0.022 0.000 0.194 41 D C 2.260 178.649 176.300 0.148 0.000 0.994 41 D CA 1.971 55.993 54.000 0.036 0.000 0.830 41 D CB -0.322 40.443 40.800 -0.057 0.000 0.959 41 D HN 0.121 nan 8.370 nan 0.000 0.452 42 T N -0.219 114.442 114.554 0.178 0.000 2.708 42 T HA -0.152 4.212 4.350 0.022 0.000 0.266 42 T C 1.940 176.760 174.700 0.199 0.000 1.037 42 T CA 1.536 63.745 62.100 0.182 0.000 1.146 42 T CB -0.454 68.537 68.868 0.205 0.000 0.865 42 T HN 0.200 nan 8.240 nan 0.000 0.435 43 A N 0.802 123.759 122.820 0.228 0.000 1.877 43 A HA -0.051 4.283 4.320 0.022 0.000 0.216 43 A C 2.601 180.288 177.584 0.172 0.000 1.186 43 A CA 1.431 53.590 52.037 0.203 0.000 0.620 43 A CB -1.028 18.082 19.000 0.184 0.000 0.822 43 A HN 0.346 nan 8.150 nan 0.000 0.443 44 V N 0.892 120.885 119.914 0.132 0.000 2.270 44 V HA -0.226 3.907 4.120 0.022 0.000 0.245 44 V C 2.275 178.456 176.094 0.144 0.000 1.043 44 V CA 2.083 64.375 62.300 -0.014 0.000 1.014 44 V CB -0.837 30.841 31.823 -0.241 0.000 0.645 44 V HN 0.566 nan 8.190 nan 0.000 0.447 45 N N -0.156 118.662 118.700 0.197 0.000 2.244 45 N HA -0.120 4.634 4.740 0.022 0.000 0.183 45 N C 1.860 177.471 175.510 0.168 0.000 1.016 45 N CA 1.756 54.931 53.050 0.209 0.000 0.866 45 N CB -0.280 38.324 38.487 0.195 0.000 0.980 45 N HN 0.459 nan 8.380 nan 0.000 0.430 46 T N 0.487 115.141 114.554 0.167 0.000 2.708 46 T HA -0.169 4.194 4.350 0.022 0.000 0.266 46 T C 1.731 176.513 174.700 0.137 0.000 1.037 46 T CA 0.968 63.156 62.100 0.147 0.000 1.146 46 T CB -0.456 68.511 68.868 0.165 0.000 0.865 46 T HN 0.292 nan 8.240 nan 0.000 0.435 47 Y N 1.808 122.132 120.300 0.039 0.000 2.114 47 Y HA -0.104 4.461 4.550 0.025 0.000 0.284 47 Y C 2.093 177.989 175.900 -0.007 0.000 1.143 47 Y CA 1.207 59.278 58.100 -0.047 0.000 1.135 47 Y CB -0.501 37.873 38.460 -0.142 0.000 0.980 47 Y HN 0.103 nan 8.280 nan 0.000 0.499 48 L N -0.412 120.918 121.223 0.178 0.000 2.043 48 L HA -0.282 4.071 4.340 0.022 0.000 0.212 48 L C 2.360 179.232 176.870 0.003 0.000 1.075 48 L CA 1.654 56.565 54.840 0.118 0.000 0.752 48 L CB -0.670 41.536 42.059 0.246 0.000 0.891 48 L HN 0.322 nan 8.230 nan 0.000 0.432 49 I N -0.536 120.046 120.570 0.021 0.000 2.193 49 I HA -0.226 3.958 4.170 0.022 0.000 0.240 49 I C 2.524 178.608 176.117 -0.054 0.000 1.084 49 I CA 1.270 62.570 61.300 -0.000 0.000 1.365 49 I CB -0.301 37.719 38.000 0.032 0.000 1.064 49 I HN 0.244 nan 8.210 nan 0.000 0.410 50 E N 0.428 120.581 120.200 -0.079 0.000 2.077 50 E HA -0.171 4.192 4.350 0.022 0.000 0.193 50 E C 2.215 178.700 176.600 -0.191 0.000 0.989 50 E CA 0.936 57.274 56.400 -0.103 0.000 0.800 50 E CB 0.107 29.762 29.700 -0.074 0.000 0.746 50 E HN 0.339 nan 8.360 nan 0.000 0.452 51 R N -0.959 119.319 120.500 -0.370 0.000 2.195 51 R HA 0.103 4.457 4.340 0.022 0.000 0.197 51 R C 1.853 177.978 176.300 -0.292 0.000 0.990 51 R CA 0.795 56.626 56.100 -0.449 0.000 1.048 51 R CB 0.084 29.795 30.300 -0.982 0.000 0.997 51 R HN 0.139 nan 8.270 nan 0.000 0.502 52 G N -0.551 108.109 108.800 -0.233 0.000 3.277 52 G HA2 0.267 4.240 3.960 0.022 0.000 0.243 52 G HA3 0.267 4.240 3.960 0.022 0.000 0.243 52 G C 0.769 175.622 174.900 -0.078 0.000 1.107 52 G CA 0.282 45.310 45.100 -0.120 0.000 0.771 52 G HN 0.367 nan 8.290 nan 0.000 0.544 53 G N -0.056 108.699 108.800 -0.075 0.000 2.168 53 G HA2 -0.270 3.703 3.960 0.022 0.000 0.257 53 G HA3 -0.270 3.703 3.960 0.022 0.000 0.257 53 G C 0.446 175.332 174.900 -0.024 0.000 0.997 53 G CA 0.335 45.408 45.100 -0.045 0.000 0.708 53 G HN 0.810 nan 8.290 nan 0.000 0.520 54 L N 1.136 122.353 121.223 -0.010 0.000 2.601 54 L HA 0.428 4.782 4.340 0.022 0.000 0.277 54 L C 0.148 177.033 176.870 0.024 0.000 1.219 54 L CA 0.138 54.991 54.840 0.022 0.000 0.915 54 L CB 0.782 42.882 42.059 0.067 0.000 1.160 54 L HN 0.198 nan 8.230 nan 0.000 0.494 55 D N 4.955 125.370 120.400 0.025 0.000 2.460 55 D HA 0.143 4.797 4.640 0.022 0.000 0.232 55 D C 0.991 177.312 176.300 0.035 0.000 1.079 55 D CA -0.325 53.690 54.000 0.025 0.000 0.864 55 D CB 0.555 41.364 40.800 0.015 0.000 1.048 55 D HN 0.582 nan 8.370 nan 0.000 0.523 56 I N 0.257 120.851 120.570 0.040 0.000 3.251 56 I HA -0.034 4.150 4.170 0.022 0.000 0.277 56 I C 1.215 177.352 176.117 0.034 0.000 1.268 56 I CA 0.214 61.540 61.300 0.045 0.000 1.449 56 I CB 0.213 38.244 38.000 0.052 0.000 1.083 56 I HN 0.137 nan 8.210 nan 0.000 0.464 57 Q N 1.920 121.736 119.800 0.028 0.000 2.107 57 Q HA 0.166 4.519 4.340 0.022 0.000 0.195 57 Q C 2.086 178.098 176.000 0.020 0.000 0.964 57 Q CA 1.687 57.504 55.803 0.022 0.000 0.833 57 Q CB -0.146 28.604 28.738 0.019 0.000 0.910 57 Q HN 0.635 nan 8.270 nan 0.000 0.465 58 G N 0.158 108.970 108.800 0.019 0.000 3.228 58 G HA2 0.274 4.247 3.960 0.022 0.000 0.245 58 G HA3 0.274 4.247 3.960 0.022 0.000 0.245 58 G C 0.527 175.437 174.900 0.017 0.000 1.051 58 G CA 0.296 45.406 45.100 0.016 0.000 0.809 58 G HN 0.291 nan 8.290 nan 0.000 0.531 59 G N 0.080 108.893 108.800 0.022 0.000 2.491 59 G HA2 0.361 4.334 3.960 0.022 0.000 0.242 59 G HA3 0.361 4.334 3.960 0.022 0.000 0.242 59 G C 0.563 175.479 174.900 0.027 0.000 1.266 59 G CA -0.288 44.826 45.100 0.023 0.000 0.844 59 G HN 0.134 nan 8.290 nan 0.000 0.571 60 E N -0.132 120.082 120.200 0.024 0.000 2.442 60 E HA 0.024 4.388 4.350 0.022 0.000 0.195 60 E C 0.305 176.929 176.600 0.039 0.000 1.030 60 E CA 0.352 56.767 56.400 0.026 0.000 0.869 60 E CB 0.630 30.341 29.700 0.018 0.000 0.857 60 E HN 0.166 nan 8.360 nan 0.000 0.505 61 V N 2.975 122.921 119.914 0.053 0.000 2.588 61 V HA 0.384 4.517 4.120 0.022 0.000 0.304 61 V C 0.074 176.251 176.094 0.138 0.000 1.042 61 V CA -0.815 61.542 62.300 0.095 0.000 0.877 61 V CB 1.949 33.822 31.823 0.083 0.000 0.996 61 V HN 0.045 nan 8.190 nan 0.000 0.425 62 I N 1.033 121.692 120.570 0.149 0.000 2.846 62 I HA 0.927 5.110 4.170 0.022 0.000 0.307 62 I C 0.299 176.421 176.117 0.008 0.000 1.053 62 I CA -0.874 60.490 61.300 0.106 0.000 1.050 62 I CB 2.461 40.483 38.000 0.036 0.000 1.239 62 I HN 0.660 nan 8.210 nan 0.000 0.439 63 G N 5.014 113.663 108.800 -0.253 0.000 2.329 63 G HA2 0.541 4.514 3.960 0.022 0.000 0.309 63 G HA3 0.541 4.514 3.960 0.022 0.000 0.309 63 G C -0.511 174.148 174.900 -0.401 0.000 1.110 63 G CA -0.620 43.929 45.100 -0.918 0.000 0.923 63 G HN 0.541 nan 8.290 nan 0.000 0.430 64 L N 2.625 123.699 121.223 -0.247 0.000 2.305 64 L HA 0.255 4.608 4.340 0.022 0.000 0.281 64 L C 0.105 177.055 176.870 0.133 0.000 1.085 64 L CA -0.898 53.922 54.840 -0.033 0.000 0.813 64 L CB 1.623 43.663 42.059 -0.031 0.000 1.157 64 L HN 0.111 nan 8.230 nan 0.000 0.436 65 V N 4.477 124.477 119.914 0.143 0.000 2.408 65 V HA 0.022 4.155 4.120 0.022 0.000 0.267 65 V C 0.957 177.097 176.094 0.078 0.000 1.047 65 V CA -0.164 62.222 62.300 0.144 0.000 0.937 65 V CB 1.342 33.150 31.823 -0.025 0.000 0.999 65 V HN 0.731 nan 8.190 nan 0.000 0.472 66 V N 1.989 121.967 119.914 0.105 0.000 3.565 66 V HA 0.392 4.526 4.120 0.022 0.000 0.260 66 V C 0.602 176.731 176.094 0.057 0.000 1.231 66 V CA 0.777 63.114 62.300 0.062 0.000 1.100 66 V CB 0.177 32.033 31.823 0.055 0.000 0.807 66 V HN 0.843 nan 8.190 nan 0.000 0.454 67 S N 0.055 115.811 115.700 0.093 0.000 2.567 67 S HA 0.803 5.287 4.470 0.022 0.000 0.270 67 S C -0.658 174.036 174.600 0.158 0.000 1.152 67 S CA 0.155 58.407 58.200 0.087 0.000 0.835 67 S CB 1.819 65.066 63.200 0.079 0.000 1.115 67 S HN 1.630 nan 8.310 nan 0.000 0.459 68 S N -0.052 115.732 115.700 0.140 0.000 2.587 68 S HA 0.947 5.430 4.470 0.022 0.000 0.269 68 S C -0.901 173.862 174.600 0.270 0.000 1.154 68 S CA -0.220 58.145 58.200 0.275 0.000 0.824 68 S CB 1.054 64.422 63.200 0.280 0.000 1.118 68 S HN 2.360 nan 8.310 nan 0.000 0.462 69 S N -0.842 115.139 115.700 0.468 0.000 2.595 69 S HA 0.809 5.293 4.470 0.022 0.000 0.270 69 S C -1.244 173.595 174.600 0.398 0.000 1.145 69 S CA -0.788 57.651 58.200 0.399 0.000 0.825 69 S CB 1.058 64.377 63.200 0.197 0.000 1.107 69 S HN 1.880 nan 8.310 nan 0.000 0.461 70 C N 1.196 120.591 119.300 0.158 0.000 2.985 70 C HA 0.727 5.200 4.460 0.022 0.000 0.332 70 C C -2.023 172.687 174.990 -0.467 0.000 1.164 70 C CA -0.283 58.580 59.018 -0.259 0.000 1.347 70 C CB 1.040 28.287 27.740 -0.822 0.000 1.764 70 C HN 0.968 nan 8.230 nan 0.000 0.489 71 D N 2.671 122.693 120.400 -0.629 0.000 2.362 71 D HA 0.406 5.060 4.640 0.022 0.000 0.247 71 D C -1.455 174.103 176.300 -1.238 0.000 1.050 71 D CA 0.024 53.607 54.000 -0.694 0.000 0.839 71 D CB 1.529 42.064 40.800 -0.443 0.000 1.283 71 D HN 0.547 nan 8.370 nan 0.000 0.477 72 Y N 1.329 121.172 120.300 -0.761 0.000 2.334 72 Y HA 0.247 4.811 4.550 0.024 0.000 0.336 72 Y C 0.740 176.266 175.900 -0.623 0.000 0.960 72 Y CA -0.777 56.878 58.100 -0.741 0.000 1.164 72 Y CB 0.742 38.883 38.460 -0.532 0.000 1.155 72 Y HN 0.339 nan 8.280 nan 0.000 0.478 73 F N 1.007 120.952 119.950 -0.009 0.000 2.317 73 F HA 0.505 5.041 4.527 0.014 0.000 0.290 73 F C 1.099 176.896 175.800 -0.004 0.000 1.075 73 F CA 0.262 58.257 58.000 -0.009 0.000 1.380 73 F CB 0.395 39.380 39.000 -0.025 0.000 1.093 73 F HN 0.479 nan 8.300 nan 0.000 0.524 74 A N 0.053 122.959 122.820 0.144 0.000 2.589 74 A HA 0.604 4.937 4.320 0.022 0.000 0.296 74 A C -2.796 174.810 177.584 0.037 0.000 1.062 74 A CA -1.218 50.859 52.037 0.068 0.000 0.686 74 A CB 0.636 19.684 19.000 0.081 0.000 1.282 74 A HN -0.133 nan 8.150 nan 0.000 0.404 75 P HA 0.660 nan 4.420 nan 0.000 0.281 75 P C -0.548 176.733 177.300 -0.031 0.000 1.264 75 P CA -0.350 62.688 63.100 -0.104 0.000 0.824 75 P CB 1.573 32.961 31.700 -0.521 0.000 1.092 76 V N -3.520 116.446 119.914 0.088 0.000 3.130 76 V HA 0.979 5.113 4.120 0.022 0.000 0.310 76 V C -1.062 175.154 176.094 0.204 0.000 1.158 76 V CA -1.351 61.022 62.300 0.121 0.000 1.029 76 V CB 1.405 33.294 31.823 0.111 0.000 1.057 76 V HN 0.835 nan 8.190 nan 0.000 0.436 77 A N 1.966 124.898 122.820 0.187 0.000 2.455 77 A HA 0.778 5.112 4.320 0.022 0.000 0.300 77 A C -0.911 176.755 177.584 0.137 0.000 1.040 77 A CA -0.636 51.516 52.037 0.193 0.000 0.697 77 A CB 1.321 20.442 19.000 0.201 0.000 1.265 77 A HN 1.648 nan 8.150 nan 0.000 0.407 78 F N 4.705 124.665 119.950 0.017 0.000 2.623 78 F HA 0.290 4.830 4.527 0.022 0.000 0.386 78 F C -1.391 174.417 175.800 0.012 0.000 1.068 78 F CA -0.459 57.547 58.000 0.010 0.000 1.265 78 F CB 0.877 39.859 39.000 -0.030 0.000 1.026 78 F HN 0.352 nan 8.300 nan 0.000 0.568 79 P HA 0.084 nan 4.420 nan 0.000 0.257 79 P C -0.915 176.202 177.300 -0.305 0.000 1.737 79 P CA -0.054 62.471 63.100 -0.959 0.000 1.130 79 P CB 0.220 31.233 31.700 -1.144 0.000 1.572 80 Q N 1.103 120.820 119.800 -0.139 0.000 2.432 80 Q HA 0.143 4.497 4.340 0.022 0.000 0.264 80 Q C 0.427 176.403 176.000 -0.040 0.000 1.035 80 Q CA 0.107 55.873 55.803 -0.062 0.000 0.908 80 Q CB 0.758 29.488 28.738 -0.014 0.000 1.280 80 Q HN 0.174 nan 8.270 nan 0.000 0.455 81 R N 2.630 123.109 120.500 -0.036 0.000 2.254 81 R HA 0.443 4.797 4.340 0.022 0.000 0.318 81 R C -0.005 176.271 176.300 -0.040 0.000 1.031 81 R CA -0.225 55.855 56.100 -0.034 0.000 0.905 81 R CB 0.026 30.311 30.300 -0.026 0.000 1.050 81 R HN 0.610 nan 8.270 nan 0.000 0.456 82 I N -1.490 119.032 120.570 -0.080 0.000 3.002 82 I HA 0.595 4.778 4.170 0.022 0.000 0.310 82 I C -0.621 175.442 176.117 -0.091 0.000 1.087 82 I CA -1.112 60.128 61.300 -0.101 0.000 1.017 82 I CB 2.678 40.544 38.000 -0.223 0.000 1.226 82 I HN 0.614 nan 8.210 nan 0.000 0.443 83 E N 4.163 124.358 120.200 -0.009 0.000 2.343 83 E HA 0.491 4.854 4.350 0.022 0.000 0.278 83 E C -1.734 174.969 176.600 0.171 0.000 0.910 83 E CA -1.094 55.343 56.400 0.061 0.000 0.757 83 E CB 2.188 31.949 29.700 0.102 0.000 1.218 83 E HN 0.413 nan 8.360 nan 0.000 0.435 84 M N 1.936 121.619 119.600 0.139 0.000 2.180 84 M HA 0.426 4.919 4.480 0.022 0.000 0.350 84 M C 0.226 176.596 176.300 0.117 0.000 1.125 84 M CA -0.474 54.907 55.300 0.135 0.000 1.031 84 M CB 1.120 33.779 32.600 0.099 0.000 1.623 84 M HN 0.802 nan 8.290 nan 0.000 0.451 85 G N 2.771 111.603 108.800 0.053 0.000 2.400 85 G HA2 0.628 4.602 3.960 0.022 0.000 0.301 85 G HA3 0.628 4.602 3.960 0.022 0.000 0.301 85 G C -1.510 173.198 174.900 -0.321 0.000 1.154 85 G CA -0.346 44.498 45.100 -0.427 0.000 0.852 85 G HN 0.620 nan 8.290 nan 0.000 0.511 86 L N 1.484 122.567 121.223 -0.233 0.000 2.431 86 L HA 0.890 5.244 4.340 0.022 0.000 0.266 86 L C -0.201 176.667 176.870 -0.002 0.000 0.978 86 L CA -0.841 53.974 54.840 -0.040 0.000 0.822 86 L CB 1.942 43.946 42.059 -0.092 0.000 1.310 86 L HN 0.892 nan 8.230 nan 0.000 0.409 87 R N 2.872 123.386 120.500 0.023 0.000 2.781 87 R HA 0.859 5.213 4.340 0.022 0.000 0.269 87 R C -1.936 174.324 176.300 -0.067 0.000 1.025 87 R CA -1.057 54.999 56.100 -0.073 0.000 0.914 87 R CB 1.663 31.877 30.300 -0.144 0.000 1.236 87 R HN 0.307 nan 8.270 nan 0.000 0.465 88 V N 1.240 121.094 119.914 -0.101 0.000 2.417 88 V HA 0.490 4.624 4.120 0.022 0.000 0.291 88 V C 0.554 176.563 176.094 -0.141 0.000 1.024 88 V CA 0.015 62.230 62.300 -0.142 0.000 0.861 88 V CB 1.272 33.008 31.823 -0.145 0.000 0.985 88 V HN 1.040 nan 8.190 nan 0.000 0.436 89 A N 5.022 127.747 122.820 -0.158 0.000 1.924 89 A HA 0.282 4.615 4.320 0.022 0.000 0.211 89 A C 0.963 178.482 177.584 -0.109 0.000 1.198 89 A CA 0.319 52.282 52.037 -0.124 0.000 0.657 89 A CB 0.312 19.246 19.000 -0.110 0.000 0.852 89 A HN 0.689 nan 8.150 nan 0.000 0.454 90 R N -1.705 118.717 120.500 -0.131 0.000 2.668 90 R HA 0.711 5.064 4.340 0.022 0.000 0.272 90 R C -1.932 174.297 176.300 -0.118 0.000 1.019 90 R CA -0.593 55.447 56.100 -0.100 0.000 0.894 90 R CB 0.688 30.941 30.300 -0.079 0.000 1.228 90 R HN 0.467 nan 8.270 nan 0.000 0.460 91 L N 0.794 121.970 121.223 -0.078 0.000 2.482 91 L HA 0.848 5.201 4.340 0.022 0.000 0.269 91 L C 0.343 177.196 176.870 -0.027 0.000 0.967 91 L CA -0.049 54.754 54.840 -0.062 0.000 0.851 91 L CB 1.941 43.965 42.059 -0.059 0.000 1.242 91 L HN 1.014 nan 8.230 nan 0.000 0.404 92 G N 2.511 111.307 108.800 -0.005 0.000 2.736 92 G HA2 0.161 4.135 3.960 0.022 0.000 0.229 92 G HA3 0.161 4.135 3.960 0.022 0.000 0.229 92 G C 0.439 175.352 174.900 0.021 0.000 1.380 92 G CA -0.205 44.900 45.100 0.007 0.000 1.040 92 G HN 0.592 nan 8.290 nan 0.000 0.568 93 N N -0.877 117.839 118.700 0.027 0.000 2.171 93 N HA -0.063 4.690 4.740 0.022 0.000 0.184 93 N C 1.768 177.313 175.510 0.059 0.000 1.021 93 N CA 1.437 54.506 53.050 0.032 0.000 0.854 93 N CB 0.295 38.798 38.487 0.028 0.000 0.994 93 N HN 0.283 nan 8.380 nan 0.000 0.426 94 S N -1.006 114.747 115.700 0.089 0.000 2.604 94 S HA 0.112 4.595 4.470 0.022 0.000 0.235 94 S C 0.203 174.940 174.600 0.229 0.000 1.043 94 S CA -0.539 57.755 58.200 0.157 0.000 0.997 94 S CB 0.698 63.967 63.200 0.116 0.000 0.956 94 S HN 0.402 nan 8.310 nan 0.000 0.535 95 S N 0.836 116.625 115.700 0.148 0.000 2.568 95 S HA 0.822 5.305 4.470 0.022 0.000 0.302 95 S C -0.762 173.884 174.600 0.077 0.000 1.082 95 S CA -0.707 57.565 58.200 0.119 0.000 1.009 95 S CB 2.036 65.267 63.200 0.052 0.000 1.069 95 S HN 0.159 nan 8.310 nan 0.000 0.500 96 V N 1.628 121.553 119.914 0.018 0.000 2.760 96 V HA 0.579 4.712 4.120 0.022 0.000 0.309 96 V C -1.321 174.523 176.094 -0.416 0.000 1.077 96 V CA -0.543 61.630 62.300 -0.211 0.000 0.910 96 V CB 1.843 33.519 31.823 -0.246 0.000 1.008 96 V HN 1.115 nan 8.190 nan 0.000 0.424 97 Q N 4.806 124.359 119.800 -0.412 0.000 2.347 97 Q HA 0.481 4.835 4.340 0.022 0.000 0.262 97 Q C -1.803 173.892 176.000 -0.508 0.000 0.980 97 Q CA -0.563 55.014 55.803 -0.376 0.000 0.867 97 Q CB 1.190 29.823 28.738 -0.174 0.000 1.242 97 Q HN 0.808 nan 8.270 nan 0.000 0.453 98 Y N 1.528 121.615 120.300 -0.356 0.000 2.320 98 Y HA 0.340 4.903 4.550 0.020 0.000 0.324 98 Y C 0.322 176.033 175.900 -0.314 0.000 1.190 98 Y CA -0.637 57.227 58.100 -0.392 0.000 1.215 98 Y CB 1.098 39.160 38.460 -0.665 0.000 1.221 98 Y HN 0.432 nan 8.280 nan 0.000 0.486 99 E N 3.187 123.348 120.200 -0.064 0.000 2.176 99 E HA 0.436 4.799 4.350 0.022 0.000 0.267 99 E C -1.214 175.394 176.600 0.014 0.000 0.893 99 E CA -0.543 55.831 56.400 -0.043 0.000 0.761 99 E CB 2.269 31.967 29.700 -0.004 0.000 1.133 99 E HN 0.402 nan 8.360 nan 0.000 0.409 100 L N 0.882 121.987 121.223 -0.197 0.000 2.323 100 L HA 0.825 5.179 4.340 0.022 0.000 0.265 100 L C -0.207 176.462 176.870 -0.334 0.000 1.012 100 L CA -0.956 53.685 54.840 -0.332 0.000 0.820 100 L CB 1.543 43.123 42.059 -0.798 0.000 1.334 100 L HN 0.595 nan 8.230 nan 0.000 0.427 101 A N 1.735 124.263 122.820 -0.487 0.000 2.520 101 A HA 0.677 5.011 4.320 0.022 0.000 0.298 101 A C -1.550 175.804 177.584 -0.384 0.000 1.051 101 A CA -0.461 51.285 52.037 -0.485 0.000 0.690 101 A CB 1.925 20.418 19.000 -0.844 0.000 1.281 101 A HN 0.663 nan 8.150 nan 0.000 0.402 102 L N 1.755 122.808 121.223 -0.282 0.000 2.289 102 L HA 0.827 5.180 4.340 0.022 0.000 0.285 102 L C -1.607 174.996 176.870 -0.446 0.000 1.049 102 L CA -0.418 54.323 54.840 -0.165 0.000 0.804 102 L CB 0.541 42.665 42.059 0.109 0.000 1.195 102 L HN 0.641 nan 8.230 nan 0.000 0.428 103 F N 4.082 124.055 119.950 0.037 0.000 2.561 103 F HA 0.465 5.007 4.527 0.024 0.000 0.321 103 F C -0.211 175.591 175.800 0.003 0.000 1.065 103 F CA -0.692 57.329 58.000 0.035 0.000 0.934 103 F CB 1.636 40.652 39.000 0.026 0.000 1.215 103 F HN 0.220 nan 8.300 nan 0.000 0.471 104 L N 1.880 123.213 121.223 0.183 0.000 2.380 104 L HA 0.201 4.554 4.340 0.022 0.000 0.273 104 L C 0.444 177.364 176.870 0.083 0.000 1.138 104 L CA -0.477 54.419 54.840 0.094 0.000 0.832 104 L CB 0.800 42.902 42.059 0.072 0.000 1.124 104 L HN 0.703 nan 8.230 nan 0.000 0.454 105 E N 2.714 122.933 120.200 0.031 0.000 2.529 105 E HA 0.085 4.449 4.350 0.022 0.000 0.259 105 E C 0.956 177.542 176.600 -0.024 0.000 0.966 105 E CA 0.406 56.804 56.400 -0.004 0.000 0.937 105 E CB 0.373 30.060 29.700 -0.022 0.000 0.923 105 E HN 0.814 nan 8.360 nan 0.000 0.468 106 G N 2.917 111.674 108.800 -0.072 0.000 2.347 106 G HA2 -0.292 3.682 3.960 0.022 0.000 0.247 106 G HA3 -0.292 3.682 3.960 0.022 0.000 0.247 106 G C 0.098 174.948 174.900 -0.083 0.000 1.037 106 G CA 0.404 45.448 45.100 -0.093 0.000 0.622 106 G HN 0.600 nan 8.290 nan 0.000 0.521 107 Q N 0.014 119.802 119.800 -0.020 0.000 2.306 107 Q HA 0.675 5.029 4.340 0.022 0.000 0.241 107 Q C 1.464 177.485 176.000 0.034 0.000 0.948 107 Q CA 0.488 56.307 55.803 0.027 0.000 0.886 107 Q CB 0.600 29.390 28.738 0.085 0.000 1.227 107 Q HN 0.741 nan 8.270 nan 0.000 0.457 108 R N 1.835 122.365 120.500 0.049 0.000 2.156 108 R HA 0.052 4.405 4.340 0.022 0.000 0.207 108 R C 0.816 177.261 176.300 0.242 0.000 1.040 108 R CA 1.123 57.247 56.100 0.040 0.000 1.013 108 R CB -0.225 30.080 30.300 0.008 0.000 0.931 108 R HN 0.720 nan 8.270 nan 0.000 0.465 109 E N 0.478 120.825 120.200 0.245 0.000 2.259 109 E HA 0.546 4.910 4.350 0.022 0.000 0.281 109 E C -0.703 176.042 176.600 0.243 0.000 1.027 109 E CA -0.238 56.302 56.400 0.233 0.000 0.838 109 E CB 1.516 31.272 29.700 0.093 0.000 1.066 109 E HN 0.588 nan 8.360 nan 0.000 0.401 110 A N 3.342 126.207 122.820 0.075 0.000 2.425 110 A HA 0.050 4.384 4.320 0.022 0.000 0.249 110 A C 0.804 178.390 177.584 0.003 0.000 1.084 110 A CA -0.480 51.361 52.037 -0.327 0.000 0.781 110 A CB 0.360 19.114 19.000 -0.410 0.000 1.019 110 A HN 0.956 nan 8.150 nan 0.000 0.490 111 C N 1.484 120.781 119.300 -0.005 0.000 2.485 111 C HA 0.502 4.976 4.460 0.022 0.000 0.277 111 C C 1.413 176.507 174.990 0.174 0.000 1.376 111 C CA 0.859 59.966 59.018 0.148 0.000 1.759 111 C CB -1.356 26.468 27.740 0.140 0.000 1.970 111 C HN 1.042 nan 8.230 nan 0.000 0.509 112 A N -0.583 122.276 122.820 0.065 0.000 2.612 112 A HA 0.821 5.154 4.320 0.022 0.000 0.293 112 A C -1.503 176.022 177.584 -0.099 0.000 1.075 112 A CA 0.261 52.145 52.037 -0.254 0.000 0.680 112 A CB 0.653 19.374 19.000 -0.464 0.000 1.279 112 A HN 0.709 nan 8.150 nan 0.000 0.411 113 A N -0.169 122.547 122.820 -0.174 0.000 2.520 113 A HA 0.971 5.304 4.320 0.022 0.000 0.298 113 A C -0.107 177.464 177.584 -0.022 0.000 1.051 113 A CA 0.126 52.171 52.037 0.014 0.000 0.690 113 A CB 1.438 20.573 19.000 0.224 0.000 1.281 113 A HN 2.567 nan 8.150 nan 0.000 0.402 114 G N 0.505 109.298 108.800 -0.012 0.000 2.634 114 G HA2 0.790 4.763 3.960 0.022 0.000 0.309 114 G HA3 0.790 4.763 3.960 0.022 0.000 0.309 114 G C -1.251 173.566 174.900 -0.138 0.000 1.299 114 G CA -0.290 44.833 45.100 0.039 0.000 0.798 114 G HN 1.357 nan 8.290 nan 0.000 0.490 115 R N -1.592 118.933 120.500 0.042 0.000 2.710 115 R HA 0.759 5.112 4.340 0.022 0.000 0.270 115 R C -1.860 174.594 176.300 0.256 0.000 1.021 115 R CA -0.864 55.241 56.100 0.009 0.000 0.889 115 R CB 1.860 32.176 30.300 0.027 0.000 1.243 115 R HN 1.222 nan 8.270 nan 0.000 0.464 116 F N -0.878 119.128 119.950 0.093 0.000 2.631 116 F HA 0.691 5.228 4.527 0.017 0.000 0.308 116 F C -1.998 173.891 175.800 0.147 0.000 1.097 116 F CA -1.149 56.940 58.000 0.148 0.000 0.952 116 F CB 1.731 40.846 39.000 0.192 0.000 1.307 116 F HN 0.198 nan 8.300 nan 0.000 0.450 117 V N 2.875 122.993 119.914 0.341 0.000 2.409 117 V HA 0.366 4.499 4.120 0.022 0.000 0.291 117 V C -0.601 175.666 176.094 0.289 0.000 1.020 117 V CA -0.479 61.917 62.300 0.161 0.000 0.848 117 V CB 1.275 33.151 31.823 0.088 0.000 0.990 117 V HN 0.921 nan 8.190 nan 0.000 0.430 118 H N 2.361 121.561 119.070 0.216 0.000 2.487 118 H HA 0.606 5.176 4.556 0.025 0.000 0.333 118 H C -0.637 174.617 175.328 -0.124 0.000 1.114 118 H CA -0.648 55.420 56.048 0.034 0.000 1.310 118 H CB 1.918 31.625 29.762 -0.091 0.000 1.462 118 H HN 0.435 nan 8.280 nan 0.000 0.516 119 V N 5.020 124.903 119.914 -0.051 0.000 2.417 119 V HA 0.143 4.277 4.120 0.022 0.000 0.291 119 V C -0.542 175.374 176.094 -0.296 0.000 1.024 119 V CA -0.612 61.633 62.300 -0.091 0.000 0.861 119 V CB 0.792 32.613 31.823 -0.004 0.000 0.985 119 V HN 0.560 nan 8.190 nan 0.000 0.436 120 F N 4.694 124.669 119.950 0.041 0.000 2.410 120 F HA 0.598 5.139 4.527 0.023 0.000 0.348 120 F C 0.373 176.177 175.800 0.008 0.000 1.106 120 F CA -0.238 57.763 58.000 0.002 0.000 1.163 120 F CB 1.595 40.597 39.000 0.004 0.000 1.129 120 F HN 0.408 nan 8.300 nan 0.000 0.516 121 V N 0.219 120.218 119.914 0.141 0.000 2.962 121 V HA 0.509 4.642 4.120 0.022 0.000 0.313 121 V C -0.586 175.559 176.094 0.084 0.000 1.099 121 V CA -1.227 61.124 62.300 0.085 0.000 0.971 121 V CB 1.718 33.562 31.823 0.035 0.000 1.028 121 V HN 0.747 nan 8.190 nan 0.000 0.430 122 E N 2.205 122.441 120.200 0.061 0.000 2.366 122 E HA 0.151 4.515 4.350 0.022 0.000 0.266 122 E C 1.221 177.843 176.600 0.037 0.000 1.015 122 E CA 0.064 56.492 56.400 0.047 0.000 0.906 122 E CB 0.814 30.535 29.700 0.034 0.000 0.979 122 E HN 0.750 nan 8.360 nan 0.000 0.443 123 R N 4.166 124.688 120.500 0.037 0.000 2.112 123 R HA -0.243 4.111 4.340 0.022 0.000 0.242 123 R C 1.747 178.059 176.300 0.020 0.000 1.137 123 R CA 2.072 58.188 56.100 0.028 0.000 0.944 123 R CB 0.069 30.385 30.300 0.027 0.000 0.857 123 R HN 0.593 nan 8.270 nan 0.000 0.435 124 R N -0.651 119.860 120.500 0.018 0.000 2.100 124 R HA -0.010 4.343 4.340 0.022 0.000 0.220 124 R C 2.433 178.741 176.300 0.013 0.000 1.091 124 R CA 1.389 57.497 56.100 0.014 0.000 0.986 124 R CB 0.002 30.309 30.300 0.012 0.000 0.888 124 R HN 0.363 nan 8.270 nan 0.000 0.444 125 S N -0.440 115.269 115.700 0.015 0.000 2.478 125 S HA 0.019 4.502 4.470 0.022 0.000 0.222 125 S C 0.921 175.530 174.600 0.014 0.000 1.008 125 S CA 0.445 58.654 58.200 0.014 0.000 0.928 125 S CB 0.368 63.577 63.200 0.015 0.000 0.781 125 S HN 0.171 nan 8.310 nan 0.000 0.518 126 S N 0.264 115.974 115.700 0.017 0.000 3.382 126 S HA -0.157 4.327 4.470 0.022 0.000 0.293 126 S C 0.065 174.677 174.600 0.019 0.000 1.262 126 S CA 0.750 58.960 58.200 0.016 0.000 0.969 126 S CB -1.594 61.612 63.200 0.010 0.000 1.136 126 S HN 0.751 nan 8.310 nan 0.000 0.635 127 R N 1.454 121.968 120.500 0.024 0.000 2.357 127 R HA 0.422 4.776 4.340 0.022 0.000 0.296 127 R C -2.793 173.529 176.300 0.037 0.000 1.052 127 R CA -2.068 54.047 56.100 0.026 0.000 0.988 127 R CB 0.260 30.574 30.300 0.023 0.000 1.025 127 R HN 0.069 nan 8.270 nan 0.000 0.469 128 P HA -0.070 nan 4.420 nan 0.000 0.265 128 P C -0.651 176.686 177.300 0.061 0.000 1.193 128 P CA -0.002 63.133 63.100 0.058 0.000 0.765 128 P CB 0.642 32.372 31.700 0.050 0.000 0.823 129 V N -0.247 119.717 119.914 0.084 0.000 3.126 129 V HA 0.859 4.993 4.120 0.022 0.000 0.314 129 V C -0.105 176.032 176.094 0.071 0.000 1.138 129 V CA -1.789 60.551 62.300 0.066 0.000 1.034 129 V CB 1.237 33.097 31.823 0.062 0.000 1.075 129 V HN 0.564 nan 8.190 nan 0.000 0.442 130 A N 1.657 124.501 122.820 0.040 0.000 2.567 130 A HA 0.393 4.726 4.320 0.022 0.000 0.240 130 A C 0.282 177.868 177.584 0.004 0.000 1.053 130 A CA -0.076 51.975 52.037 0.023 0.000 0.755 130 A CB -0.719 18.282 19.000 0.003 0.000 0.978 130 A HN 0.828 nan 8.150 nan 0.000 0.507 131 I N 4.068 124.631 120.570 -0.012 0.000 2.741 131 I HA 0.009 4.192 4.170 0.022 0.000 0.288 131 I C -1.770 174.246 176.117 -0.168 0.000 1.192 131 I CA -0.960 60.252 61.300 -0.147 0.000 1.426 131 I CB 0.200 38.110 38.000 -0.150 0.000 1.367 131 I HN 0.454 nan 8.210 nan 0.000 0.563 132 P HA -0.066 nan 4.420 nan 0.000 0.265 132 P C 0.220 177.441 177.300 -0.131 0.000 1.187 132 P CA -0.009 63.000 63.100 -0.152 0.000 0.766 132 P CB 0.600 32.199 31.700 -0.170 0.000 0.820 133 Q N 3.466 123.217 119.800 -0.082 0.000 2.096 133 Q HA -0.235 4.118 4.340 0.022 0.000 0.204 133 Q C 2.376 178.340 176.000 -0.061 0.000 0.982 133 Q CA 2.669 58.435 55.803 -0.061 0.000 0.850 133 Q CB -1.019 27.694 28.738 -0.041 0.000 0.901 133 Q HN 0.571 nan 8.270 nan 0.000 0.422 134 E N 0.413 120.575 120.200 -0.063 0.000 2.085 134 E HA -0.162 4.202 4.350 0.022 0.000 0.194 134 E C 1.930 178.490 176.600 -0.066 0.000 0.994 134 E CA 1.543 57.908 56.400 -0.058 0.000 0.801 134 E CB -1.008 28.659 29.700 -0.055 0.000 0.743 134 E HN 0.517 nan 8.360 nan 0.000 0.453 135 L N -0.495 120.668 121.223 -0.101 0.000 2.017 135 L HA -0.168 4.185 4.340 0.022 0.000 0.208 135 L C 3.042 179.874 176.870 -0.063 0.000 1.073 135 L CA 1.625 56.401 54.840 -0.107 0.000 0.745 135 L CB -0.458 41.447 42.059 -0.258 0.000 0.894 135 L HN 0.285 nan 8.230 nan 0.000 0.432 136 R N 0.146 120.595 120.500 -0.086 0.000 2.096 136 R HA -0.193 4.160 4.340 0.022 0.000 0.240 136 R C 1.931 178.225 176.300 -0.009 0.000 1.139 136 R CA 1.812 57.885 56.100 -0.046 0.000 0.952 136 R CB -0.639 29.630 30.300 -0.052 0.000 0.854 136 R HN 0.398 nan 8.270 nan 0.000 0.436 137 D N 0.554 120.946 120.400 -0.014 0.000 2.104 137 D HA -0.153 4.500 4.640 0.022 0.000 0.194 137 D C 1.858 178.176 176.300 0.030 0.000 0.994 137 D CA 1.710 55.711 54.000 0.001 0.000 0.830 137 D CB -0.311 40.482 40.800 -0.012 0.000 0.959 137 D HN 0.277 nan 8.370 nan 0.000 0.452 138 A N 0.574 123.416 122.820 0.036 0.000 1.898 138 A HA -0.103 4.230 4.320 0.022 0.000 0.216 138 A C 2.428 180.166 177.584 0.258 0.000 1.181 138 A CA 0.854 52.953 52.037 0.103 0.000 0.620 138 A CB -0.771 18.225 19.000 -0.007 0.000 0.819 138 A HN 0.217 nan 8.150 nan 0.000 0.442 139 L N -0.678 120.658 121.223 0.188 0.000 2.131 139 L HA -0.197 4.157 4.340 0.022 0.000 0.210 139 L C 3.047 179.954 176.870 0.061 0.000 1.092 139 L CA 0.805 55.728 54.840 0.139 0.000 0.759 139 L CB -0.601 41.509 42.059 0.084 0.000 0.903 139 L HN 0.444 nan 8.230 nan 0.000 0.435 140 A N 0.473 123.324 122.820 0.050 0.000 1.917 140 A HA -0.262 4.071 4.320 0.022 0.000 0.219 140 A C 2.499 180.100 177.584 0.029 0.000 1.182 140 A CA 1.977 54.029 52.037 0.025 0.000 0.633 140 A CB -0.749 18.263 19.000 0.021 0.000 0.819 140 A HN 0.414 nan 8.150 nan 0.000 0.448 141 A N -0.964 121.894 122.820 0.064 0.000 2.121 141 A HA 0.142 4.475 4.320 0.022 0.000 0.218 141 A C 1.860 179.459 177.584 0.024 0.000 1.154 141 A CA 1.201 53.279 52.037 0.068 0.000 0.679 141 A CB -0.426 18.654 19.000 0.134 0.000 0.795 141 A HN 0.489 nan 8.150 nan 0.000 0.458 142 L N -0.932 120.277 121.223 -0.023 0.000 2.607 142 L HA 0.087 4.441 4.340 0.022 0.000 0.228 142 L C 0.509 177.333 176.870 -0.077 0.000 1.123 142 L CA -0.084 54.697 54.840 -0.099 0.000 0.890 142 L CB -0.085 41.856 42.059 -0.197 0.000 1.103 142 L HN 0.419 nan 8.230 nan 0.000 0.468 143 Q N 0.654 120.424 119.800 -0.051 0.000 2.288 143 Q HA 0.147 4.501 4.340 0.022 0.000 0.254 143 Q C 0.161 176.129 176.000 -0.053 0.000 0.932 143 Q CA -0.202 55.567 55.803 -0.057 0.000 0.902 143 Q CB 1.297 30.008 28.738 -0.044 0.000 1.203 143 Q HN 0.133 nan 8.270 nan 0.000 0.415 144 S N 0.727 116.386 115.700 -0.069 0.000 2.912 144 S HA 0.463 4.946 4.470 0.022 0.000 0.184 144 S C -0.444 174.123 174.600 -0.056 0.000 1.390 144 S CA -0.605 57.554 58.200 -0.068 0.000 1.088 144 S CB 0.193 63.332 63.200 -0.102 0.000 1.284 144 S HN 0.418 nan 8.310 nan 0.000 0.502 145 S N 0.000 115.675 115.700 -0.041 0.000 2.498 145 S HA 0.000 4.484 4.470 0.022 0.000 0.327 145 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 145 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517