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 1rqf_1_G DATA FIRST_RESID 5 DATA SEQUENCE EEVSWISWFC GLRGNEFFCE VDEDYIQDKF NLTGLNEQVP HYRQALDMIL DATA SEQUENCE DLEPXXXXXX XXXQSDLIEQ AAEMLYGLIH ARYILTNRGI AQMLEKYQQG DATA SEQUENCE DFGYCPRVYC ENQPMLPIGL SDIPGEAMVK LYCPKCMDVY TPKSSRHHHT DATA SEQUENCE DGAYFGTGFP HMLFMVHPEY RPKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.603 176.600 0.004 0.000 1.382 5 E CA 0.000 56.403 56.400 0.004 0.000 0.976 5 E CB 0.000 29.706 29.700 0.010 0.000 0.812 6 E N -0.656 119.549 120.200 0.008 0.000 3.323 6 E HA 0.341 4.691 4.350 0.000 0.000 0.269 6 E C -1.131 175.480 176.600 0.020 0.000 1.177 6 E CA 0.420 56.826 56.400 0.009 0.000 1.790 6 E CB 0.748 30.447 29.700 -0.001 0.000 2.303 6 E HN 0.482 nan 8.360 nan 0.000 0.920 7 V N 2.373 122.300 119.914 0.022 0.000 2.569 7 V HA 0.679 4.799 4.120 0.000 0.000 0.301 7 V C -0.225 175.904 176.094 0.060 0.000 1.044 7 V CA -0.367 61.960 62.300 0.045 0.000 0.874 7 V CB 1.138 32.997 31.823 0.060 0.000 1.002 7 V HN 0.518 nan 8.190 nan 0.000 0.424 8 S N 3.060 118.808 115.700 0.080 0.000 2.579 8 S HA 0.173 4.643 4.470 0.000 0.000 0.275 8 S C 0.553 175.262 174.600 0.181 0.000 1.345 8 S CA 0.182 58.451 58.200 0.116 0.000 1.031 8 S CB 0.704 63.970 63.200 0.109 0.000 0.892 8 S HN 1.178 nan 8.310 nan 0.000 0.529 9 W N 2.427 123.750 121.300 0.038 0.000 2.318 9 W HA -0.154 4.506 4.660 0.000 0.000 0.313 9 W C 1.652 178.260 176.519 0.148 0.000 1.221 9 W CA 1.439 58.850 57.345 0.110 0.000 1.266 9 W CB -0.365 29.097 29.460 0.004 0.000 1.150 9 W HN 0.738 nan 8.180 nan 0.000 0.496 10 I N -0.316 120.432 120.570 0.296 0.000 2.163 10 I HA -0.372 3.798 4.170 0.000 0.000 0.243 10 I C 2.738 178.786 176.117 -0.115 0.000 1.085 10 I CA 1.817 63.107 61.300 -0.017 0.000 1.347 10 I CB -1.081 36.970 38.000 0.085 0.000 1.044 10 I HN -0.038 nan 8.210 nan 0.000 0.408 11 S N -0.103 115.598 115.700 0.003 0.000 2.382 11 S HA -0.255 4.215 4.470 0.000 0.000 0.228 11 S C 1.756 176.319 174.600 -0.062 0.000 1.027 11 S CA 1.473 59.668 58.200 -0.008 0.000 0.991 11 S CB -0.440 62.784 63.200 0.040 0.000 0.823 11 S HN 0.578 nan 8.310 nan 0.000 0.469 12 W N 1.122 122.281 121.300 -0.235 0.000 2.379 12 W HA -0.089 4.571 4.660 0.000 0.000 0.307 12 W C 1.742 178.022 176.519 -0.397 0.000 1.200 12 W CA 1.354 58.526 57.345 -0.289 0.000 1.297 12 W CB -0.933 28.340 29.460 -0.312 0.000 1.140 12 W HN 0.343 nan 8.180 nan 0.000 0.507 13 F N 1.342 120.636 119.950 -1.094 0.000 2.026 13 F HA -0.266 4.262 4.527 0.000 0.000 0.296 13 F C 2.337 177.581 175.800 -0.926 0.000 1.133 13 F CA 2.690 59.805 58.000 -1.474 0.000 1.188 13 F CB -1.124 36.869 39.000 -1.678 0.000 0.968 13 F HN -0.127 nan 8.300 nan 0.000 0.476 14 C N 0.937 119.914 119.300 -0.538 0.000 2.413 14 C HA -0.060 4.400 4.460 0.000 0.000 0.292 14 C C 2.828 177.617 174.990 -0.336 0.000 1.435 14 C CA 1.071 59.889 59.018 -0.333 0.000 1.791 14 C CB -2.158 25.563 27.740 -0.031 0.000 1.784 14 C HN 0.750 nan 8.230 nan 0.000 0.548 15 G N -0.469 108.072 108.800 -0.432 0.000 2.744 15 G HA2 0.221 4.181 3.960 0.000 0.000 0.211 15 G HA3 0.221 4.181 3.960 0.000 0.000 0.211 15 G C 0.586 175.244 174.900 -0.403 0.000 1.146 15 G CA -0.164 44.738 45.100 -0.330 0.000 0.787 15 G HN 0.465 nan 8.290 nan 0.000 0.534 16 L N 0.598 121.438 121.223 -0.638 0.000 2.483 16 L HA 0.195 4.535 4.340 0.000 0.000 0.275 16 L C 1.138 177.773 176.870 -0.391 0.000 1.220 16 L CA -0.597 53.899 54.840 -0.573 0.000 0.833 16 L CB 0.509 42.088 42.059 -0.799 0.000 1.102 16 L HN 0.091 nan 8.230 nan 0.000 0.490 17 R N 1.065 121.388 120.500 -0.295 0.000 2.449 17 R HA 0.196 4.536 4.340 0.000 0.000 0.296 17 R C 0.872 177.014 176.300 -0.264 0.000 1.047 17 R CA 1.048 57.003 56.100 -0.241 0.000 1.018 17 R CB 0.163 30.343 30.300 -0.200 0.000 0.962 17 R HN 0.912 nan 8.270 nan 0.000 0.428 18 G N 3.542 112.180 108.800 -0.271 0.000 2.232 18 G HA2 -0.232 3.728 3.960 0.000 0.000 0.226 18 G HA3 -0.232 3.728 3.960 0.000 0.000 0.226 18 G C 0.172 175.029 174.900 -0.071 0.000 0.996 18 G CA 0.014 44.959 45.100 -0.258 0.000 0.626 18 G HN 0.644 nan 8.290 nan 0.000 0.509 19 N N 1.047 119.679 118.700 -0.113 0.000 2.320 19 N HA 0.333 5.073 4.740 0.000 0.000 0.237 19 N C 1.277 176.884 175.510 0.161 0.000 1.129 19 N CA 0.499 53.598 53.050 0.081 0.000 0.854 19 N CB 0.520 38.761 38.487 -0.410 0.000 1.083 19 N HN 0.517 nan 8.380 nan 0.000 0.504 20 E N -0.364 119.868 120.200 0.053 0.000 2.268 20 E HA -0.023 4.327 4.350 0.000 0.000 0.195 20 E C 0.726 177.509 176.600 0.306 0.000 0.995 20 E CA 0.793 57.257 56.400 0.107 0.000 0.836 20 E CB -0.149 29.604 29.700 0.088 0.000 0.763 20 E HN 0.260 nan 8.360 nan 0.000 0.491 21 F N -0.333 119.722 119.950 0.173 0.000 2.456 21 F HA 0.106 4.633 4.527 0.000 0.000 0.298 21 F C 0.642 176.711 175.800 0.447 0.000 1.104 21 F CA -0.212 57.962 58.000 0.289 0.000 1.435 21 F CB -0.739 38.265 39.000 0.007 0.000 1.078 21 F HN -0.109 nan 8.300 nan 0.000 0.546 22 F N -0.008 120.257 119.950 0.525 0.000 2.406 22 F HA 0.294 4.821 4.527 0.000 0.000 0.327 22 F C 0.961 176.967 175.800 0.344 0.000 1.153 22 F CA -1.069 57.096 58.000 0.275 0.000 1.218 22 F CB 0.460 39.531 39.000 0.118 0.000 1.215 22 F HN -0.056 nan 8.300 nan 0.000 0.570 23 C N -0.373 119.343 119.300 0.692 0.000 2.667 23 C HA 0.607 5.067 4.460 0.000 0.000 0.323 23 C C -0.669 174.620 174.990 0.498 0.000 1.214 23 C CA -1.119 58.200 59.018 0.501 0.000 1.721 23 C CB 1.219 29.225 27.740 0.444 0.000 2.275 23 C HN 0.828 nan 8.230 nan 0.000 0.491 24 E N 1.433 121.841 120.200 0.346 0.000 2.180 24 E HA 0.366 4.716 4.350 0.000 0.000 0.283 24 E C -0.432 176.305 176.600 0.228 0.000 1.061 24 E CA -0.207 56.370 56.400 0.296 0.000 0.861 24 E CB 1.199 31.007 29.700 0.181 0.000 1.056 24 E HN 0.553 nan 8.360 nan 0.000 0.407 25 V N 4.297 124.304 119.914 0.156 0.000 2.521 25 V HA -0.049 4.071 4.120 0.000 0.000 0.286 25 V C 0.327 176.306 176.094 -0.191 0.000 1.034 25 V CA -0.335 61.722 62.300 -0.405 0.000 1.045 25 V CB 0.579 32.105 31.823 -0.496 0.000 0.974 25 V HN 0.614 nan 8.190 nan 0.000 0.480 26 D N 3.765 124.037 120.400 -0.214 0.000 2.487 26 D HA -0.025 4.615 4.640 0.000 0.000 0.243 26 D C 1.143 177.476 176.300 0.056 0.000 1.154 26 D CA 0.350 54.369 54.000 0.031 0.000 0.876 26 D CB 0.861 41.748 40.800 0.146 0.000 1.161 26 D HN 0.747 nan 8.370 nan 0.000 0.478 27 E N 2.067 122.311 120.200 0.074 0.000 2.070 27 E HA -0.253 4.098 4.350 0.000 0.000 0.197 27 E C 1.236 177.881 176.600 0.075 0.000 1.004 27 E CA 1.438 57.880 56.400 0.070 0.000 0.805 27 E CB 0.232 29.968 29.700 0.060 0.000 0.744 27 E HN 0.555 nan 8.360 nan 0.000 0.451 28 D N -0.227 120.227 120.400 0.091 0.000 2.182 28 D HA -0.249 4.391 4.640 0.000 0.000 0.201 28 D C 1.972 178.336 176.300 0.107 0.000 0.986 28 D CA 1.039 55.092 54.000 0.088 0.000 0.847 28 D CB -0.872 39.985 40.800 0.096 0.000 0.942 28 D HN 0.388 nan 8.370 nan 0.000 0.467 29 Y N 1.567 121.888 120.300 0.034 0.000 2.181 29 Y HA -0.111 4.439 4.550 0.000 0.000 0.288 29 Y C 2.363 178.271 175.900 0.012 0.000 1.146 29 Y CA 1.378 59.507 58.100 0.049 0.000 1.164 29 Y CB -0.254 38.234 38.460 0.046 0.000 0.982 29 Y HN -0.122 nan 8.280 nan 0.000 0.515 30 I N 0.029 120.636 120.570 0.061 0.000 2.353 30 I HA -0.291 3.879 4.170 0.000 0.000 0.248 30 I C 2.170 178.249 176.117 -0.063 0.000 1.119 30 I CA 1.319 62.607 61.300 -0.020 0.000 1.417 30 I CB -0.510 37.508 38.000 0.030 0.000 1.078 30 I HN 0.311 nan 8.210 nan 0.000 0.421 31 Q N 0.113 119.895 119.800 -0.030 0.000 2.224 31 Q HA -0.149 4.191 4.340 0.000 0.000 0.203 31 Q C 0.717 176.698 176.000 -0.031 0.000 0.970 31 Q CA 0.602 56.389 55.803 -0.026 0.000 0.865 31 Q CB -0.161 28.575 28.738 -0.003 0.000 0.922 31 Q HN 0.369 nan 8.270 nan 0.000 0.445 32 D N 1.025 121.393 120.400 -0.054 0.000 2.344 32 D HA -0.003 4.637 4.640 0.000 0.000 0.253 32 D C 0.329 176.607 176.300 -0.037 0.000 1.255 32 D CA 0.172 54.152 54.000 -0.033 0.000 0.894 32 D CB 0.775 41.552 40.800 -0.039 0.000 1.067 32 D HN 0.035 nan 8.370 nan 0.000 0.492 33 K N 2.804 123.213 120.400 0.016 0.000 2.113 33 K HA -0.206 4.114 4.320 0.000 0.000 0.208 33 K C 1.719 178.349 176.600 0.051 0.000 1.047 33 K CA 0.930 57.237 56.287 0.034 0.000 0.928 33 K CB -0.132 32.401 32.500 0.056 0.000 0.716 33 K HN 0.419 nan 8.250 nan 0.000 0.446 34 F N 2.804 122.713 119.950 -0.069 0.000 2.250 34 F HA -0.178 4.349 4.527 0.000 0.000 0.301 34 F C 1.508 177.252 175.800 -0.092 0.000 1.077 34 F CA 1.299 59.260 58.000 -0.065 0.000 1.348 34 F CB -0.133 38.834 39.000 -0.054 0.000 1.040 34 F HN 0.052 nan 8.300 nan 0.000 0.509 35 N N 0.390 118.930 118.700 -0.267 0.000 2.409 35 N HA -0.023 4.717 4.740 0.000 0.000 0.179 35 N C 1.562 176.889 175.510 -0.304 0.000 1.032 35 N CA 1.018 53.808 53.050 -0.433 0.000 0.898 35 N CB -0.154 37.859 38.487 -0.790 0.000 0.971 35 N HN 0.373 nan 8.380 nan 0.000 0.441 36 L N 1.038 122.144 121.223 -0.195 0.000 2.667 36 L HA 0.141 4.481 4.340 0.000 0.000 0.232 36 L C 0.308 177.126 176.870 -0.088 0.000 1.138 36 L CA -0.128 54.664 54.840 -0.079 0.000 0.921 36 L CB -0.581 41.500 42.059 0.037 0.000 1.180 36 L HN -0.008 nan 8.230 nan 0.000 0.487 37 T N -1.095 113.368 114.554 -0.153 0.000 2.822 37 T HA 0.292 4.642 4.350 0.000 0.000 0.288 37 T C 1.336 175.955 174.700 -0.134 0.000 0.991 37 T CA 0.586 62.605 62.100 -0.135 0.000 1.176 37 T CB 1.136 69.910 68.868 -0.158 0.000 0.951 37 T HN 0.538 nan 8.240 nan 0.000 0.526 38 G N 2.707 111.425 108.800 -0.137 0.000 2.279 38 G HA2 -0.264 3.696 3.960 0.000 0.000 0.223 38 G HA3 -0.264 3.696 3.960 0.000 0.000 0.223 38 G C 0.768 175.577 174.900 -0.152 0.000 1.015 38 G CA 0.118 45.141 45.100 -0.129 0.000 0.621 38 G HN 0.681 nan 8.290 nan 0.000 0.506 39 L N 1.097 122.229 121.223 -0.152 0.000 2.109 39 L HA 0.002 4.342 4.340 0.000 0.000 0.207 39 L C 2.621 179.287 176.870 -0.339 0.000 1.086 39 L CA 1.788 56.553 54.840 -0.124 0.000 0.760 39 L CB -0.620 41.447 42.059 0.013 0.000 0.910 39 L HN 0.362 nan 8.230 nan 0.000 0.437 40 N N 0.566 118.782 118.700 -0.807 0.000 2.322 40 N HA -0.211 4.529 4.740 0.000 0.000 0.189 40 N C 1.084 176.128 175.510 -0.777 0.000 1.012 40 N CA 1.286 53.268 53.050 -1.779 0.000 0.880 40 N CB -0.312 37.379 38.487 -1.327 0.000 0.967 40 N HN 0.509 nan 8.380 nan 0.000 0.439 41 E N -0.114 119.848 120.200 -0.397 0.000 2.499 41 E HA 0.083 4.434 4.350 0.000 0.000 0.199 41 E C 0.484 177.009 176.600 -0.124 0.000 1.016 41 E CA 0.061 56.335 56.400 -0.209 0.000 0.933 41 E CB 0.135 29.742 29.700 -0.156 0.000 1.050 41 E HN 0.508 nan 8.360 nan 0.000 0.462 42 Q N 0.331 120.066 119.800 -0.107 0.000 2.322 42 Q HA 0.152 4.493 4.340 0.000 0.000 0.250 42 Q C 0.709 176.712 176.000 0.006 0.000 0.853 42 Q CA 0.241 56.025 55.803 -0.033 0.000 0.951 42 Q CB 1.790 30.524 28.738 -0.007 0.000 1.114 42 Q HN 0.215 nan 8.270 nan 0.000 0.523 43 V N -0.628 119.299 119.914 0.020 0.000 2.628 43 V HA 0.635 4.755 4.120 0.000 0.000 0.306 43 V C -2.742 173.367 176.094 0.025 0.000 1.045 43 V CA -2.576 59.760 62.300 0.060 0.000 0.905 43 V CB 1.698 33.597 31.823 0.126 0.000 0.997 43 V HN -0.079 nan 8.190 nan 0.000 0.436 44 P HA 0.327 nan 4.420 nan 0.000 0.278 44 P C -0.485 176.685 177.300 -0.216 0.000 1.238 44 P CA 0.291 63.238 63.100 -0.254 0.000 0.794 44 P CB 0.205 31.679 31.700 -0.376 0.000 0.955 45 H N -0.576 118.529 119.070 0.057 0.000 2.820 45 H HA -0.219 4.337 4.556 0.000 0.000 0.295 45 H C 0.873 176.223 175.328 0.038 0.000 1.187 45 H CA 0.698 56.767 56.048 0.034 0.000 1.144 45 H CB -2.642 27.122 29.762 0.003 0.000 1.354 45 H HN 0.567 nan 8.280 nan 0.000 0.395 46 Y N 1.526 121.827 120.300 0.001 0.000 2.132 46 Y HA -0.328 4.222 4.550 0.000 0.000 0.280 46 Y C 2.648 178.531 175.900 -0.030 0.000 1.193 46 Y CA 2.845 60.930 58.100 -0.025 0.000 1.157 46 Y CB -0.199 38.239 38.460 -0.038 0.000 0.966 46 Y HN 0.393 nan 8.280 nan 0.000 0.511 47 R N -0.120 120.373 120.500 -0.012 0.000 2.070 47 R HA -0.221 4.119 4.340 0.000 0.000 0.232 47 R C 2.263 178.468 176.300 -0.158 0.000 1.138 47 R CA 2.256 58.292 56.100 -0.105 0.000 0.936 47 R CB -0.339 29.962 30.300 0.001 0.000 0.839 47 R HN 0.465 nan 8.270 nan 0.000 0.429 48 Q N -0.271 119.479 119.800 -0.085 0.000 2.170 48 Q HA -0.078 4.262 4.340 0.000 0.000 0.203 48 Q C 2.052 177.948 176.000 -0.173 0.000 0.976 48 Q CA 1.633 57.371 55.803 -0.109 0.000 0.858 48 Q CB -0.089 28.606 28.738 -0.071 0.000 0.907 48 Q HN 0.454 nan 8.270 nan 0.000 0.433 49 A N 0.752 123.467 122.820 -0.174 0.000 1.898 49 A HA -0.141 4.179 4.320 0.000 0.000 0.216 49 A C 2.008 179.363 177.584 -0.383 0.000 1.181 49 A CA 1.097 52.987 52.037 -0.246 0.000 0.620 49 A CB -0.541 18.365 19.000 -0.157 0.000 0.819 49 A HN 0.356 nan 8.150 nan 0.000 0.442 50 L N 0.142 121.102 121.223 -0.439 0.000 2.201 50 L HA -0.099 4.241 4.340 0.000 0.000 0.212 50 L C 1.423 178.085 176.870 -0.346 0.000 1.105 50 L CA 2.360 56.924 54.840 -0.460 0.000 0.775 50 L CB -0.783 40.901 42.059 -0.625 0.000 0.913 50 L HN 0.362 nan 8.230 nan 0.000 0.440 51 D N -1.007 119.218 120.400 -0.292 0.000 2.117 51 D HA -0.216 4.424 4.640 0.000 0.000 0.198 51 D C 2.206 178.354 176.300 -0.253 0.000 0.982 51 D CA 1.598 55.466 54.000 -0.221 0.000 0.828 51 D CB -0.118 40.582 40.800 -0.167 0.000 0.967 51 D HN 0.361 nan 8.370 nan 0.000 0.464 52 M N -0.016 119.386 119.600 -0.331 0.000 2.159 52 M HA -0.127 4.353 4.480 0.000 0.000 0.263 52 M C 1.678 177.585 176.300 -0.655 0.000 1.063 52 M CA 1.354 56.399 55.300 -0.426 0.000 1.110 52 M CB 0.020 32.339 32.600 -0.468 0.000 1.374 52 M HN 0.030 nan 8.290 nan 0.000 0.411 53 I N 0.106 120.207 120.570 -0.782 0.000 2.286 53 I HA -0.282 3.888 4.170 0.000 0.000 0.248 53 I C 1.676 177.649 176.117 -0.239 0.000 1.115 53 I CA 1.092 61.923 61.300 -0.782 0.000 1.392 53 I CB -0.253 37.384 38.000 -0.605 0.000 1.065 53 I HN 0.338 nan 8.210 nan 0.000 0.418 54 L N 0.115 121.220 121.223 -0.196 0.000 2.611 54 L HA 0.075 4.415 4.340 0.000 0.000 0.229 54 L C -0.295 176.545 176.870 -0.050 0.000 1.137 54 L CA 0.041 54.831 54.840 -0.082 0.000 0.901 54 L CB -0.282 41.722 42.059 -0.090 0.000 1.098 54 L HN 0.243 nan 8.230 nan 0.000 0.456 55 D N 1.566 121.928 120.400 -0.062 0.000 2.956 55 D HA -0.146 4.494 4.640 0.000 0.000 0.240 55 D C -0.491 175.781 176.300 -0.046 0.000 1.141 55 D CA 0.847 54.829 54.000 -0.029 0.000 0.820 55 D CB -0.905 39.908 40.800 0.020 0.000 0.988 55 D HN 0.238 nan 8.370 nan 0.000 0.417 56 L N -0.168 121.011 121.223 -0.073 0.000 2.323 56 L HA 0.408 4.749 4.340 0.000 0.000 0.265 56 L C 0.838 177.669 176.870 -0.065 0.000 1.012 56 L CA -1.198 53.604 54.840 -0.064 0.000 0.820 56 L CB 1.477 43.491 42.059 -0.074 0.000 1.334 56 L HN -0.119 nan 8.230 nan 0.000 0.427 57 E N 3.359 123.527 120.200 -0.053 0.000 2.694 57 E HA 0.024 4.374 4.350 0.000 0.000 0.250 57 E C -1.964 174.601 176.600 -0.059 0.000 0.963 57 E CA -0.668 55.702 56.400 -0.050 0.000 0.949 57 E CB 0.153 29.829 29.700 -0.040 0.000 0.911 57 E HN 0.203 nan 8.360 nan 0.000 0.500 69 S N 0.559 116.224 115.700 -0.058 0.000 2.351 69 S HA -0.168 4.302 4.470 0.000 0.000 0.220 69 S C 0.965 175.546 174.600 -0.031 0.000 1.035 69 S CA 2.133 60.300 58.200 -0.055 0.000 1.031 69 S CB -0.376 62.801 63.200 -0.039 0.000 0.928 69 S HN 0.510 nan 8.310 nan 0.000 0.433 70 D N 1.223 121.621 120.400 -0.004 0.000 2.190 70 D HA -0.089 4.551 4.640 0.000 0.000 0.200 70 D C 1.834 178.160 176.300 0.044 0.000 0.992 70 D CA 1.091 55.110 54.000 0.032 0.000 0.854 70 D CB -0.323 40.500 40.800 0.039 0.000 0.936 70 D HN 0.398 nan 8.370 nan 0.000 0.462 71 L N 0.038 121.271 121.223 0.018 0.000 2.201 71 L HA -0.089 4.251 4.340 0.000 0.000 0.212 71 L C 2.187 179.088 176.870 0.051 0.000 1.105 71 L CA 0.653 55.520 54.840 0.046 0.000 0.775 71 L CB -0.238 41.837 42.059 0.026 0.000 0.913 71 L HN 0.129 nan 8.230 nan 0.000 0.440 72 I N -0.536 120.014 120.570 -0.034 0.000 2.406 72 I HA -0.181 3.989 4.170 0.000 0.000 0.249 72 I C 2.280 178.404 176.117 0.012 0.000 1.122 72 I CA 0.886 62.163 61.300 -0.038 0.000 1.431 72 I CB -0.110 37.821 38.000 -0.115 0.000 1.087 72 I HN 0.257 nan 8.210 nan 0.000 0.424 73 E N 0.558 120.789 120.200 0.050 0.000 2.110 73 E HA -0.300 4.050 4.350 0.000 0.000 0.193 73 E C 2.079 178.791 176.600 0.186 0.000 0.988 73 E CA 1.020 57.504 56.400 0.139 0.000 0.804 73 E CB -0.109 29.693 29.700 0.169 0.000 0.745 73 E HN 0.467 nan 8.360 nan 0.000 0.458 74 Q N 0.238 120.130 119.800 0.153 0.000 2.224 74 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 74 Q C 1.960 178.049 176.000 0.148 0.000 0.970 74 Q CA 1.170 57.073 55.803 0.168 0.000 0.865 74 Q CB 0.022 28.849 28.738 0.148 0.000 0.922 74 Q HN 0.249 nan 8.270 nan 0.000 0.445 75 A N 0.174 123.064 122.820 0.117 0.000 1.935 75 A HA 0.099 4.419 4.320 0.000 0.000 0.214 75 A C 2.190 179.774 177.584 0.001 0.000 1.178 75 A CA 1.050 53.141 52.037 0.090 0.000 0.640 75 A CB -0.612 18.468 19.000 0.133 0.000 0.825 75 A HN 0.478 nan 8.150 nan 0.000 0.447 76 A N -0.120 122.659 122.820 -0.067 0.000 1.933 76 A HA -0.167 4.154 4.320 0.000 0.000 0.218 76 A C 1.979 179.454 177.584 -0.181 0.000 1.175 76 A CA 1.768 53.638 52.037 -0.280 0.000 0.628 76 A CB -0.485 18.200 19.000 -0.524 0.000 0.814 76 A HN 0.645 nan 8.150 nan 0.000 0.444 77 E N -0.791 119.445 120.200 0.060 0.000 2.077 77 E HA -0.213 4.137 4.350 0.000 0.000 0.193 77 E C 2.032 178.590 176.600 -0.069 0.000 0.989 77 E CA 1.432 57.872 56.400 0.066 0.000 0.800 77 E CB -0.190 29.669 29.700 0.264 0.000 0.746 77 E HN 0.672 nan 8.360 nan 0.000 0.452 78 M N 0.300 119.911 119.600 0.017 0.000 2.132 78 M HA -0.132 4.348 4.480 0.000 0.000 0.263 78 M C 2.199 178.426 176.300 -0.121 0.000 1.065 78 M CA 1.009 56.316 55.300 0.012 0.000 1.122 78 M CB -0.016 32.680 32.600 0.160 0.000 1.365 78 M HN 0.269 nan 8.290 nan 0.000 0.411 79 L N -0.041 121.139 121.223 -0.072 0.000 2.083 79 L HA -0.197 4.143 4.340 0.000 0.000 0.209 79 L C 2.177 178.965 176.870 -0.137 0.000 1.083 79 L CA 1.930 56.731 54.840 -0.065 0.000 0.752 79 L CB -1.294 40.726 42.059 -0.065 0.000 0.899 79 L HN 0.464 nan 8.230 nan 0.000 0.433 80 Y N 0.240 120.345 120.300 -0.326 0.000 2.181 80 Y HA -0.063 4.487 4.550 0.000 0.000 0.288 80 Y C 2.274 177.981 175.900 -0.322 0.000 1.146 80 Y CA 1.655 59.559 58.100 -0.327 0.000 1.164 80 Y CB -0.794 37.415 38.460 -0.419 0.000 0.982 80 Y HN 0.206 nan 8.280 nan 0.000 0.515 81 G N 0.459 108.903 108.800 -0.592 0.000 2.459 81 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 81 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 81 G C 1.698 176.383 174.900 -0.359 0.000 1.183 81 G CA 1.295 45.864 45.100 -0.885 0.000 0.776 81 G HN 0.448 nan 8.290 nan 0.000 0.552 82 L N 0.114 121.210 121.223 -0.211 0.000 2.079 82 L HA -0.063 4.277 4.340 0.000 0.000 0.210 82 L C 2.868 179.732 176.870 -0.011 0.000 1.081 82 L CA 0.725 55.581 54.840 0.028 0.000 0.752 82 L CB -0.407 41.690 42.059 0.062 0.000 0.896 82 L HN 0.224 nan 8.230 nan 0.000 0.433 83 I N -1.253 119.264 120.570 -0.089 0.000 2.252 83 I HA -0.308 3.862 4.170 0.000 0.000 0.245 83 I C 2.687 178.763 176.117 -0.069 0.000 1.102 83 I CA 1.072 62.346 61.300 -0.045 0.000 1.385 83 I CB -0.588 37.355 38.000 -0.094 0.000 1.064 83 I HN 0.357 nan 8.210 nan 0.000 0.414 84 H N 1.572 120.436 119.070 -0.344 0.000 2.352 84 H HA -0.209 4.347 4.556 0.000 0.000 0.299 84 H C 2.231 177.466 175.328 -0.155 0.000 1.097 84 H CA 1.873 57.747 56.048 -0.289 0.000 1.311 84 H CB 0.244 29.808 29.762 -0.331 0.000 1.377 84 H HN 0.345 nan 8.280 nan 0.000 0.504 85 A N 1.246 124.019 122.820 -0.078 0.000 1.883 85 A HA -0.229 4.091 4.320 0.000 0.000 0.217 85 A C 2.613 180.149 177.584 -0.079 0.000 1.186 85 A CA 1.968 53.956 52.037 -0.081 0.000 0.624 85 A CB -0.510 18.518 19.000 0.048 0.000 0.822 85 A HN 0.457 nan 8.150 nan 0.000 0.444 86 R N -2.455 118.040 120.500 -0.009 0.000 2.090 86 R HA -0.045 4.295 4.340 0.000 0.000 0.228 86 R C 2.147 178.458 176.300 0.019 0.000 1.110 86 R CA 1.313 57.437 56.100 0.040 0.000 0.973 86 R CB -0.562 29.808 30.300 0.117 0.000 0.869 86 R HN 0.644 nan 8.270 nan 0.000 0.440 87 Y N 2.227 122.392 120.300 -0.225 0.000 2.128 87 Y HA -0.164 4.387 4.550 0.000 0.000 0.284 87 Y C 1.759 177.418 175.900 -0.402 0.000 1.154 87 Y CA 1.504 59.291 58.100 -0.521 0.000 1.149 87 Y CB -0.215 37.853 38.460 -0.654 0.000 0.976 87 Y HN 0.070 nan 8.280 nan 0.000 0.505 88 I N -1.736 118.550 120.570 -0.473 0.000 3.528 88 I HA -0.041 4.129 4.170 0.000 0.000 0.298 88 I C 0.923 176.941 176.117 -0.166 0.000 1.281 88 I CA 0.880 61.896 61.300 -0.473 0.000 1.269 88 I CB -0.542 37.031 38.000 -0.712 0.000 1.013 88 I HN 0.214 nan 8.210 nan 0.000 0.512 89 L N 0.770 121.904 121.223 -0.148 0.000 2.609 89 L HA 0.173 4.513 4.340 0.000 0.000 0.230 89 L C 1.304 178.129 176.870 -0.074 0.000 1.087 89 L CA 0.143 54.962 54.840 -0.036 0.000 0.874 89 L CB 0.069 42.123 42.059 -0.008 0.000 1.114 89 L HN 0.414 nan 8.230 nan 0.000 0.488 90 T N -3.583 110.873 114.554 -0.163 0.000 2.904 90 T HA 0.109 4.459 4.350 0.000 0.000 0.290 90 T C 1.131 175.735 174.700 -0.160 0.000 1.018 90 T CA -0.574 61.445 62.100 -0.134 0.000 1.075 90 T CB 0.930 69.705 68.868 -0.155 0.000 0.986 90 T HN 0.027 nan 8.240 nan 0.000 0.523 91 N N 0.923 119.574 118.700 -0.082 0.000 2.258 91 N HA -0.144 4.596 4.740 0.000 0.000 0.187 91 N C 1.862 177.326 175.510 -0.077 0.000 1.012 91 N CA 0.723 53.739 53.050 -0.058 0.000 0.870 91 N CB -0.252 38.221 38.487 -0.023 0.000 0.977 91 N HN 0.509 nan 8.380 nan 0.000 0.434 92 R N 1.140 121.560 120.500 -0.133 0.000 2.062 92 R HA -0.007 4.334 4.340 0.000 0.000 0.226 92 R C 2.144 178.262 176.300 -0.303 0.000 1.125 92 R CA 1.266 57.282 56.100 -0.139 0.000 0.966 92 R CB -0.966 29.296 30.300 -0.063 0.000 0.861 92 R HN 0.209 nan 8.270 nan 0.000 0.433 93 G N 1.473 109.852 108.800 -0.702 0.000 2.459 93 G HA2 -0.224 3.737 3.960 0.000 0.000 0.217 93 G HA3 -0.224 3.737 3.960 0.000 0.000 0.217 93 G C 1.730 176.436 174.900 -0.325 0.000 1.183 93 G CA 0.864 45.428 45.100 -0.894 0.000 0.776 93 G HN 0.313 nan 8.290 nan 0.000 0.552 94 I N 1.527 121.982 120.570 -0.191 0.000 2.248 94 I HA -0.259 3.911 4.170 0.000 0.000 0.248 94 I C 3.304 179.405 176.117 -0.026 0.000 1.107 94 I CA 1.014 62.304 61.300 -0.015 0.000 1.373 94 I CB -0.270 37.739 38.000 0.014 0.000 1.055 94 I HN 0.267 nan 8.210 nan 0.000 0.418 95 A N 0.276 123.080 122.820 -0.027 0.000 1.883 95 A HA -0.267 4.053 4.320 0.000 0.000 0.217 95 A C 2.269 179.841 177.584 -0.020 0.000 1.186 95 A CA 1.664 53.691 52.037 -0.018 0.000 0.624 95 A CB -0.619 18.392 19.000 0.018 0.000 0.822 95 A HN 0.486 nan 8.150 nan 0.000 0.444 96 Q N -1.347 118.454 119.800 0.003 0.000 2.050 96 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 96 Q C 2.215 178.277 176.000 0.103 0.000 0.980 96 Q CA 1.445 57.286 55.803 0.063 0.000 0.840 96 Q CB -0.280 28.524 28.738 0.109 0.000 0.898 96 Q HN 0.555 nan 8.270 nan 0.000 0.424 97 M N 0.290 119.958 119.600 0.113 0.000 2.159 97 M HA -0.121 4.359 4.480 0.000 0.000 0.263 97 M C 2.226 178.668 176.300 0.237 0.000 1.063 97 M CA 0.950 56.401 55.300 0.251 0.000 1.110 97 M CB -0.937 31.820 32.600 0.260 0.000 1.374 97 M HN 0.234 nan 8.290 nan 0.000 0.411 98 L N 0.808 122.049 121.223 0.031 0.000 2.127 98 L HA -0.174 4.166 4.340 0.000 0.000 0.211 98 L C 2.259 179.138 176.870 0.014 0.000 1.089 98 L CA 1.937 56.706 54.840 -0.118 0.000 0.757 98 L CB -0.747 41.032 42.059 -0.467 0.000 0.899 98 L HN 0.216 nan 8.230 nan 0.000 0.434 99 E N 0.296 120.516 120.200 0.032 0.000 2.017 99 E HA -0.227 4.123 4.350 0.000 0.000 0.193 99 E C 2.120 178.757 176.600 0.061 0.000 0.997 99 E CA 1.896 58.323 56.400 0.045 0.000 0.804 99 E CB -0.196 29.532 29.700 0.047 0.000 0.757 99 E HN 0.519 nan 8.360 nan 0.000 0.448 100 K N -0.681 119.762 120.400 0.071 0.000 2.113 100 K HA -0.219 4.101 4.320 0.000 0.000 0.208 100 K C 2.313 178.875 176.600 -0.063 0.000 1.047 100 K CA 1.519 57.764 56.287 -0.069 0.000 0.928 100 K CB -0.554 31.835 32.500 -0.186 0.000 0.716 100 K HN 0.197 nan 8.250 nan 0.000 0.446 101 Y N 2.524 122.879 120.300 0.091 0.000 2.128 101 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 101 Y C 2.042 177.980 175.900 0.062 0.000 1.154 101 Y CA 1.704 59.906 58.100 0.170 0.000 1.149 101 Y CB -0.325 38.224 38.460 0.148 0.000 0.976 101 Y HN 0.091 nan 8.280 nan 0.000 0.505 102 Q N -0.673 119.131 119.800 0.007 0.000 2.291 102 Q HA -0.185 4.156 4.340 0.000 0.000 0.206 102 Q C 1.646 177.614 176.000 -0.054 0.000 0.976 102 Q CA 1.234 57.007 55.803 -0.051 0.000 0.875 102 Q CB -0.005 28.774 28.738 0.069 0.000 0.927 102 Q HN 0.517 nan 8.270 nan 0.000 0.450 103 Q N -1.141 118.622 119.800 -0.061 0.000 2.360 103 Q HA 0.115 4.455 4.340 0.000 0.000 0.202 103 Q C 0.952 176.909 176.000 -0.071 0.000 0.915 103 Q CA 0.761 56.534 55.803 -0.050 0.000 0.943 103 Q CB 0.871 29.575 28.738 -0.057 0.000 1.064 103 Q HN 0.470 nan 8.270 nan 0.000 0.511 104 G N 1.846 110.547 108.800 -0.164 0.000 2.160 104 G HA2 -0.290 3.670 3.960 0.000 0.000 0.251 104 G HA3 -0.290 3.670 3.960 0.000 0.000 0.251 104 G C 0.309 174.988 174.900 -0.369 0.000 1.008 104 G CA 0.541 45.445 45.100 -0.326 0.000 0.724 104 G HN 0.283 nan 8.290 nan 0.000 0.514 105 D N -0.590 119.568 120.400 -0.404 0.000 2.263 105 D HA 0.003 4.643 4.640 0.000 0.000 0.208 105 D C 1.805 177.794 176.300 -0.517 0.000 0.971 105 D CA 0.971 54.681 54.000 -0.484 0.000 0.867 105 D CB -0.190 40.191 40.800 -0.698 0.000 0.929 105 D HN 0.535 nan 8.370 nan 0.000 0.492 106 F N -0.482 119.348 119.950 -0.200 0.000 2.695 106 F HA 0.395 4.922 4.527 0.000 0.000 0.303 106 F C 1.540 177.117 175.800 -0.371 0.000 1.091 106 F CA 0.298 58.027 58.000 -0.452 0.000 1.300 106 F CB 0.179 38.867 39.000 -0.521 0.000 1.071 106 F HN -0.074 nan 8.300 nan 0.000 0.578 107 G N -0.308 108.314 108.800 -0.297 0.000 2.603 107 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 107 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 107 G C -1.484 173.055 174.900 -0.601 0.000 1.286 107 G CA -1.284 43.609 45.100 -0.345 0.000 0.871 107 G HN 0.027 nan 8.290 nan 0.000 0.568 108 Y N -1.143 119.154 120.300 -0.005 0.000 2.509 108 Y HA 0.589 5.139 4.550 0.000 0.000 0.341 108 Y C 1.219 177.059 175.900 -0.101 0.000 1.038 108 Y CA -0.518 57.557 58.100 -0.041 0.000 1.089 108 Y CB 1.693 40.125 38.460 -0.047 0.000 1.241 108 Y HN 0.886 nan 8.280 nan 0.000 0.468 109 C N 5.938 125.237 119.300 -0.001 0.000 2.590 109 C HA 0.069 4.529 4.460 0.000 0.000 0.411 109 C C -0.622 174.244 174.990 -0.208 0.000 1.420 109 C CA -1.151 57.740 59.018 -0.212 0.000 1.643 109 C CB -0.086 27.539 27.740 -0.191 0.000 2.528 109 C HN 0.716 nan 8.230 nan 0.000 0.606 110 P HA -0.054 nan 4.420 nan 0.000 0.229 110 P C 0.224 177.416 177.300 -0.179 0.000 1.160 110 P CA 0.701 63.674 63.100 -0.211 0.000 0.777 110 P CB -0.029 31.555 31.700 -0.193 0.000 0.814 111 R N 0.252 120.622 120.500 -0.215 0.000 2.538 111 R HA 0.061 4.401 4.340 0.000 0.000 0.282 111 R C 1.479 177.693 176.300 -0.145 0.000 1.009 111 R CA -0.332 55.699 56.100 -0.115 0.000 1.063 111 R CB 0.624 30.904 30.300 -0.034 0.000 0.945 111 R HN -0.070 nan 8.270 nan 0.000 0.414 112 V N 3.980 123.751 119.914 -0.238 0.000 2.392 112 V HA -0.270 3.850 4.120 0.000 0.000 0.249 112 V C 1.206 177.079 176.094 -0.367 0.000 1.059 112 V CA 1.740 63.820 62.300 -0.367 0.000 1.051 112 V CB -0.495 30.976 31.823 -0.586 0.000 0.658 112 V HN 0.719 nan 8.190 nan 0.000 0.455 113 Y N -2.180 118.110 120.300 -0.017 0.000 2.546 113 Y HA 0.032 4.582 4.550 0.000 0.000 0.287 113 Y C 2.314 178.202 175.900 -0.020 0.000 1.158 113 Y CA -0.004 58.086 58.100 -0.016 0.000 1.307 113 Y CB -0.896 37.559 38.460 -0.009 0.000 1.036 113 Y HN 0.217 nan 8.280 nan 0.000 0.532 114 C N 0.027 119.364 119.300 0.063 0.000 2.562 114 C HA -0.005 4.455 4.460 0.000 0.000 0.266 114 C C 0.770 175.768 174.990 0.014 0.000 1.382 114 C CA 0.240 59.276 59.018 0.029 0.000 1.742 114 C CB -1.487 26.242 27.740 -0.019 0.000 1.812 114 C HN 0.544 nan 8.230 nan 0.000 0.559 115 E N 1.326 121.524 120.200 -0.002 0.000 2.197 115 E HA -0.217 4.133 4.350 0.000 0.000 0.184 115 E C -0.144 176.439 176.600 -0.030 0.000 1.439 115 E CA 0.200 56.589 56.400 -0.020 0.000 0.688 115 E CB -1.565 28.137 29.700 0.003 0.000 1.090 115 E HN 0.656 nan 8.360 nan 0.000 0.341 116 N N 0.055 118.735 118.700 -0.034 0.000 2.725 116 N HA -0.214 4.526 4.740 0.000 0.000 0.251 116 N C -0.062 175.520 175.510 0.120 0.000 1.031 116 N CA 1.543 54.590 53.050 -0.005 0.000 0.720 116 N CB -0.434 37.929 38.487 -0.207 0.000 0.930 116 N HN 0.582 nan 8.380 nan 0.000 0.543 117 Q N 1.528 121.390 119.800 0.103 0.000 2.297 117 Q HA 0.244 4.584 4.340 0.000 0.000 0.267 117 Q C -2.277 173.830 176.000 0.179 0.000 1.006 117 Q CA -1.057 54.819 55.803 0.122 0.000 0.896 117 Q CB 0.780 29.557 28.738 0.066 0.000 1.186 117 Q HN 0.218 nan 8.270 nan 0.000 0.392 118 P HA -0.016 nan 4.420 nan 0.000 0.268 118 P C -0.793 176.611 177.300 0.174 0.000 1.205 118 P CA 0.366 63.465 63.100 -0.000 0.000 0.771 118 P CB 0.730 32.270 31.700 -0.267 0.000 0.858 119 M N 1.799 121.470 119.600 0.118 0.000 2.753 119 M HA 0.465 4.945 4.480 0.000 0.000 0.299 119 M C -0.133 176.304 176.300 0.228 0.000 1.219 119 M CA -1.170 54.240 55.300 0.183 0.000 0.900 119 M CB 0.982 33.599 32.600 0.029 0.000 1.628 119 M HN 0.114 nan 8.290 nan 0.000 0.502 120 L N 1.863 123.123 121.223 0.063 0.000 2.342 120 L HA 0.650 4.990 4.340 0.000 0.000 0.271 120 L C -2.239 174.408 176.870 -0.371 0.000 1.008 120 L CA -1.950 52.737 54.840 -0.254 0.000 0.818 120 L CB 1.391 43.343 42.059 -0.178 0.000 1.296 120 L HN 0.371 nan 8.230 nan 0.000 0.427 121 P HA 0.416 nan 4.420 nan 0.000 0.276 121 P C -0.834 176.341 177.300 -0.209 0.000 1.244 121 P CA -0.301 62.410 63.100 -0.648 0.000 0.801 121 P CB 2.346 33.398 31.700 -1.080 0.000 1.006 122 I N -0.735 119.735 120.570 -0.166 0.000 2.908 122 I HA 0.581 4.751 4.170 0.000 0.000 0.300 122 I C -1.083 175.040 176.117 0.009 0.000 1.385 122 I CA -0.835 60.470 61.300 0.008 0.000 1.004 122 I CB 2.286 40.297 38.000 0.017 0.000 1.309 122 I HN 0.468 nan 8.210 nan 0.000 0.449 123 G N 4.681 113.522 108.800 0.068 0.000 2.416 123 G HA2 0.528 4.489 3.960 0.000 0.000 0.329 123 G HA3 0.528 4.489 3.960 0.000 0.000 0.329 123 G C 0.063 174.981 174.900 0.029 0.000 1.173 123 G CA -0.529 44.607 45.100 0.061 0.000 0.929 123 G HN 0.647 nan 8.290 nan 0.000 0.475 124 L N 0.550 121.782 121.223 0.015 0.000 2.492 124 L HA 0.218 4.559 4.340 0.000 0.000 0.223 124 L C 1.318 178.189 176.870 0.003 0.000 1.132 124 L CA 0.541 55.383 54.840 0.003 0.000 0.850 124 L CB 0.258 42.314 42.059 -0.005 0.000 0.966 124 L HN 0.483 nan 8.230 nan 0.000 0.454 125 S N -1.657 114.049 115.700 0.010 0.000 2.570 125 S HA 0.262 4.732 4.470 0.000 0.000 0.270 125 S C -0.461 174.150 174.600 0.019 0.000 1.149 125 S CA -0.730 57.475 58.200 0.008 0.000 0.837 125 S CB 1.582 64.783 63.200 0.002 0.000 1.124 125 S HN 0.058 nan 8.310 nan 0.000 0.465 126 D N 1.751 122.162 120.400 0.019 0.000 2.349 126 D HA 0.251 4.891 4.640 0.000 0.000 0.214 126 D C 0.065 176.384 176.300 0.032 0.000 1.063 126 D CA 0.370 54.389 54.000 0.032 0.000 0.847 126 D CB 0.270 41.086 40.800 0.027 0.000 0.933 126 D HN 0.501 nan 8.370 nan 0.000 0.513 127 I N 2.545 123.126 120.570 0.019 0.000 2.325 127 I HA 0.174 4.344 4.170 0.000 0.000 0.291 127 I C -2.259 173.866 176.117 0.013 0.000 1.019 127 I CA -1.966 59.346 61.300 0.020 0.000 1.302 127 I CB 1.155 39.163 38.000 0.013 0.000 1.401 127 I HN -0.424 nan 8.210 nan 0.000 0.485 128 P HA 0.037 nan 4.420 nan 0.000 0.267 128 P C 0.885 178.191 177.300 0.009 0.000 1.200 128 P CA 0.629 63.734 63.100 0.008 0.000 0.772 128 P CB 0.640 32.396 31.700 0.093 0.000 0.855 129 G N 1.509 110.303 108.800 -0.010 0.000 2.205 129 G HA2 -0.274 3.686 3.960 0.000 0.000 0.261 129 G HA3 -0.274 3.686 3.960 0.000 0.000 0.261 129 G C 1.164 176.067 174.900 0.005 0.000 0.980 129 G CA 0.132 45.240 45.100 0.013 0.000 0.632 129 G HN 0.482 nan 8.290 nan 0.000 0.533 130 E N 0.249 120.446 120.200 -0.005 0.000 2.008 130 E HA 0.387 4.737 4.350 0.000 0.000 0.191 130 E C 1.473 178.068 176.600 -0.008 0.000 0.986 130 E CA 1.585 57.983 56.400 -0.004 0.000 0.807 130 E CB -0.140 29.557 29.700 -0.004 0.000 0.766 130 E HN 1.339 nan 8.360 nan 0.000 0.450 131 A N 0.058 122.870 122.820 -0.014 0.000 2.587 131 A HA 0.581 4.901 4.320 0.000 0.000 0.293 131 A C -0.425 177.151 177.584 -0.014 0.000 1.087 131 A CA -0.706 51.322 52.037 -0.015 0.000 0.692 131 A CB 1.254 20.245 19.000 -0.014 0.000 1.291 131 A HN -0.033 nan 8.150 nan 0.000 0.407 132 M N 0.907 120.500 119.600 -0.010 0.000 2.227 132 M HA 0.291 4.771 4.480 0.000 0.000 0.316 132 M C 0.610 176.924 176.300 0.022 0.000 1.144 132 M CA -0.537 54.771 55.300 0.014 0.000 1.121 132 M CB 0.995 33.601 32.600 0.009 0.000 1.440 132 M HN 0.594 nan 8.290 nan 0.000 0.473 133 V N 3.560 123.499 119.914 0.042 0.000 2.763 133 V HA 0.041 4.161 4.120 0.000 0.000 0.306 133 V C 0.201 176.294 176.094 -0.001 0.000 1.059 133 V CA 0.492 62.777 62.300 -0.024 0.000 1.138 133 V CB 0.147 31.862 31.823 -0.180 0.000 0.940 133 V HN 0.690 nan 8.190 nan 0.000 0.489 134 K N 5.496 125.871 120.400 -0.041 0.000 2.346 134 K HA 0.650 4.970 4.320 0.000 0.000 0.238 134 K C -1.145 175.429 176.600 -0.044 0.000 1.039 134 K CA -0.701 55.587 56.287 0.001 0.000 0.861 134 K CB 1.841 34.349 32.500 0.014 0.000 1.278 134 K HN 0.612 nan 8.250 nan 0.000 0.460 135 L N 1.193 122.435 121.223 0.032 0.000 2.341 135 L HA 0.406 4.747 4.340 0.000 0.000 0.278 135 L C -0.977 175.991 176.870 0.164 0.000 1.005 135 L CA -1.123 53.728 54.840 0.017 0.000 0.818 135 L CB 1.278 43.341 42.059 0.006 0.000 1.259 135 L HN 0.486 nan 8.230 nan 0.000 0.418 136 Y N 3.379 123.686 120.300 0.012 0.000 2.331 136 Y HA 0.384 4.934 4.550 0.000 0.000 0.338 136 Y C -0.249 175.718 175.900 0.113 0.000 0.976 136 Y CA -0.809 57.334 58.100 0.072 0.000 1.137 136 Y CB 1.375 39.849 38.460 0.024 0.000 1.172 136 Y HN 0.660 nan 8.280 nan 0.000 0.478 137 C N 10.552 129.606 119.300 -0.411 0.000 2.325 137 C HA 0.410 4.870 4.460 0.000 0.000 0.347 137 C C -1.139 173.421 174.990 -0.717 0.000 1.263 137 C CA -2.142 56.678 59.018 -0.330 0.000 1.806 137 C CB 0.268 27.932 27.740 -0.126 0.000 2.405 137 C HN 0.847 nan 8.230 nan 0.000 0.537 138 P HA -0.087 nan 4.420 nan 0.000 0.229 138 P C 1.134 178.299 177.300 -0.225 0.000 1.160 138 P CA 1.177 64.100 63.100 -0.294 0.000 0.777 138 P CB 0.145 31.788 31.700 -0.094 0.000 0.814 139 K N 0.597 120.909 120.400 -0.146 0.000 2.029 139 K HA -0.059 4.261 4.320 0.000 0.000 0.205 139 K C 1.963 178.521 176.600 -0.070 0.000 1.042 139 K CA 1.738 57.975 56.287 -0.082 0.000 0.949 139 K CB -0.302 32.181 32.500 -0.029 0.000 0.740 139 K HN 0.209 nan 8.250 nan 0.000 0.442 140 C N 0.487 119.751 119.300 -0.060 0.000 2.626 140 C HA 0.409 4.869 4.460 0.000 0.000 0.266 140 C C 1.014 175.982 174.990 -0.037 0.000 1.317 140 C CA -0.575 58.436 59.018 -0.011 0.000 1.716 140 C CB -1.149 26.625 27.740 0.057 0.000 1.819 140 C HN 0.630 nan 8.230 nan 0.000 0.578 141 M N 1.282 120.793 119.600 -0.150 0.000 2.393 141 M HA -0.173 4.307 4.480 0.000 0.000 0.201 141 M C -0.508 175.770 176.300 -0.038 0.000 0.403 141 M CA 1.112 56.319 55.300 -0.155 0.000 0.471 141 M CB -1.785 30.844 32.600 0.048 0.000 1.669 141 M HN 0.640 nan 8.290 nan 0.000 0.864 142 D N -0.616 119.738 120.400 -0.078 0.000 2.467 142 D HA 0.724 5.364 4.640 0.000 0.000 0.245 142 D C -0.834 175.425 176.300 -0.069 0.000 1.038 142 D CA -0.358 53.612 54.000 -0.051 0.000 1.038 142 D CB 2.294 43.025 40.800 -0.115 0.000 1.278 142 D HN -0.041 nan 8.370 nan 0.000 0.564 143 V N 2.271 122.048 119.914 -0.228 0.000 2.417 143 V HA 0.369 4.489 4.120 0.000 0.000 0.291 143 V C -0.918 174.911 176.094 -0.441 0.000 1.024 143 V CA -0.498 61.718 62.300 -0.141 0.000 0.861 143 V CB 0.910 32.721 31.823 -0.019 0.000 0.985 143 V HN 0.400 nan 8.190 nan 0.000 0.436 144 Y N 1.259 121.571 120.300 0.019 0.000 2.549 144 Y HA 0.565 5.115 4.550 0.000 0.000 0.339 144 Y C 0.750 176.668 175.900 0.030 0.000 1.053 144 Y CA -0.921 57.191 58.100 0.020 0.000 1.105 144 Y CB 1.762 40.233 38.460 0.018 0.000 1.258 144 Y HN 0.460 nan 8.280 nan 0.000 0.478 145 T N 3.897 118.566 114.554 0.192 0.000 2.806 145 T HA 0.319 4.669 4.350 0.000 0.000 0.290 145 T C -2.527 172.309 174.700 0.227 0.000 0.966 145 T CA -1.344 60.844 62.100 0.148 0.000 1.060 145 T CB 0.656 69.565 68.868 0.068 0.000 0.927 145 T HN 0.229 nan 8.240 nan 0.000 0.485 146 P HA 0.039 nan 4.420 nan 0.000 0.264 146 P C 0.887 178.382 177.300 0.324 0.000 1.183 146 P CA -0.186 63.105 63.100 0.318 0.000 0.763 146 P CB 0.569 32.508 31.700 0.398 0.000 0.807 147 K N 1.148 121.686 120.400 0.230 0.000 2.097 147 K HA -0.057 4.264 4.320 0.000 0.000 0.206 147 K C 0.879 177.552 176.600 0.121 0.000 1.049 147 K CA 0.905 57.295 56.287 0.172 0.000 0.933 147 K CB -0.227 32.347 32.500 0.124 0.000 0.717 147 K HN 0.292 nan 8.250 nan 0.000 0.442 148 S N 1.129 116.884 115.700 0.092 0.000 2.513 148 S HA 0.083 4.553 4.470 0.000 0.000 0.276 148 S C 0.901 175.248 174.600 -0.421 0.000 1.254 148 S CA -0.446 57.704 58.200 -0.084 0.000 1.053 148 S CB 1.284 64.434 63.200 -0.084 0.000 0.958 148 S HN 0.443 nan 8.310 nan 0.000 0.491 149 S N 4.954 120.371 115.700 -0.472 0.000 2.507 149 S HA -0.137 4.334 4.470 0.000 0.000 0.235 149 S C 1.730 176.049 174.600 -0.469 0.000 0.988 149 S CA 0.655 58.406 58.200 -0.749 0.000 0.944 149 S CB -0.424 62.678 63.200 -0.163 0.000 0.762 149 S HN 0.894 nan 8.310 nan 0.000 0.526 150 R N 1.081 121.329 120.500 -0.420 0.000 2.237 150 R HA -0.036 4.304 4.340 0.000 0.000 0.219 150 R C 0.935 176.989 176.300 -0.409 0.000 1.080 150 R CA 1.617 57.478 56.100 -0.397 0.000 0.995 150 R CB -0.663 29.318 30.300 -0.532 0.000 0.875 150 R HN 0.597 nan 8.270 nan 0.000 0.462 151 H N -1.036 117.897 119.070 -0.228 0.000 2.549 151 H HA 0.187 4.743 4.556 0.000 0.000 0.279 151 H C 0.300 175.659 175.328 0.051 0.000 1.018 151 H CA -0.077 55.879 56.048 -0.154 0.000 1.175 151 H CB 0.369 29.980 29.762 -0.251 0.000 1.485 151 H HN 0.454 nan 8.280 nan 0.000 0.543 152 H N -0.642 118.467 119.070 0.065 0.000 2.547 152 H HA 0.033 4.589 4.556 0.000 0.000 0.274 152 H C 0.432 175.506 175.328 -0.422 0.000 1.024 152 H CA 0.275 56.234 56.048 -0.149 0.000 1.155 152 H CB 0.357 29.981 29.762 -0.229 0.000 1.344 152 H HN 0.535 nan 8.280 nan 0.000 0.598 153 H N -1.510 117.666 119.070 0.177 0.000 3.052 153 H HA 0.151 4.707 4.556 0.000 0.000 0.257 153 H C -0.067 175.371 175.328 0.184 0.000 1.193 153 H CA -0.173 55.964 56.048 0.148 0.000 1.072 153 H CB 0.870 30.699 29.762 0.112 0.000 1.685 153 H HN -0.006 nan 8.280 nan 0.000 0.630 154 T N 1.735 116.457 114.554 0.280 0.000 2.728 154 T HA 0.017 4.367 4.350 0.000 0.000 0.296 154 T C -0.026 174.819 174.700 0.242 0.000 0.940 154 T CA -0.565 61.747 62.100 0.353 0.000 1.013 154 T CB 0.897 69.980 68.868 0.360 0.000 0.912 154 T HN 0.268 nan 8.240 nan 0.000 0.484 155 D N 2.517 123.005 120.400 0.147 0.000 2.458 155 D HA 0.037 4.677 4.640 0.000 0.000 0.243 155 D C 1.360 177.627 176.300 -0.055 0.000 1.146 155 D CA 0.138 54.056 54.000 -0.137 0.000 0.877 155 D CB 1.237 41.678 40.800 -0.597 0.000 1.176 155 D HN 0.691 nan 8.370 nan 0.000 0.461 156 G N 2.853 111.658 108.800 0.008 0.000 2.534 156 G HA2 -0.124 3.836 3.960 0.000 0.000 0.217 156 G HA3 -0.124 3.836 3.960 0.000 0.000 0.217 156 G C 1.376 176.371 174.900 0.158 0.000 1.128 156 G CA 0.716 45.893 45.100 0.129 0.000 0.784 156 G HN 0.589 nan 8.290 nan 0.000 0.542 157 A N 0.205 123.007 122.820 -0.029 0.000 2.125 157 A HA 0.062 4.382 4.320 0.000 0.000 0.219 157 A C 1.796 179.484 177.584 0.173 0.000 1.156 157 A CA 0.744 52.793 52.037 0.021 0.000 0.671 157 A CB -0.440 18.534 19.000 -0.043 0.000 0.794 157 A HN 0.381 nan 8.150 nan 0.000 0.459 158 Y N -2.014 118.396 120.300 0.182 0.000 2.578 158 Y HA 0.172 4.722 4.550 0.000 0.000 0.297 158 Y C 0.899 176.574 175.900 -0.375 0.000 1.176 158 Y CA -0.348 57.746 58.100 -0.010 0.000 1.315 158 Y CB -0.654 37.854 38.460 0.080 0.000 1.031 158 Y HN 0.406 nan 8.280 nan 0.000 0.524 159 F N -1.417 118.632 119.950 0.165 0.000 2.834 159 F HA 0.493 5.020 4.527 0.000 0.000 0.332 159 F C 1.488 177.297 175.800 0.015 0.000 1.056 159 F CA 0.060 58.068 58.000 0.012 0.000 1.178 159 F CB 0.120 39.080 39.000 -0.067 0.000 1.037 159 F HN -0.076 nan 8.300 nan 0.000 0.580 160 G N 0.888 109.807 108.800 0.198 0.000 2.819 160 G HA2 -0.220 3.740 3.960 0.000 0.000 0.682 160 G HA3 -0.220 3.740 3.960 0.000 0.000 0.682 160 G C 0.719 175.686 174.900 0.112 0.000 1.481 160 G CA -0.003 45.172 45.100 0.126 0.000 0.904 160 G HN 0.392 nan 8.290 nan 0.000 0.563 161 T N -2.275 112.312 114.554 0.055 0.000 3.067 161 T HA 0.348 4.698 4.350 0.000 0.000 0.257 161 T C 2.000 176.689 174.700 -0.018 0.000 1.105 161 T CA 1.475 63.583 62.100 0.014 0.000 1.104 161 T CB 0.494 69.356 68.868 -0.009 0.000 0.925 161 T HN 1.825 nan 8.240 nan 0.000 0.498 162 G N -0.176 108.625 108.800 0.001 0.000 3.277 162 G HA2 0.260 4.220 3.960 0.000 0.000 0.243 162 G HA3 0.260 4.220 3.960 0.000 0.000 0.243 162 G C 0.694 175.596 174.900 0.002 0.000 1.107 162 G CA -0.325 44.752 45.100 -0.038 0.000 0.771 162 G HN 0.368 nan 8.290 nan 0.000 0.544 163 F N 3.054 122.956 119.950 -0.081 0.000 2.046 163 F HA 0.019 4.546 4.527 0.000 0.000 0.297 163 F C -0.275 175.435 175.800 -0.150 0.000 1.123 163 F CA 0.927 58.863 58.000 -0.107 0.000 1.199 163 F CB -0.912 38.030 39.000 -0.097 0.000 0.972 163 F HN 0.056 nan 8.300 nan 0.000 0.474 164 P HA -0.233 nan 4.420 nan 0.000 0.216 164 P C 1.718 178.754 177.300 -0.439 0.000 1.150 164 P CA 2.154 64.811 63.100 -0.738 0.000 0.843 164 P CB -0.461 30.928 31.700 -0.518 0.000 0.787 165 H N -0.969 117.891 119.070 -0.350 0.000 2.326 165 H HA -0.070 4.486 4.556 0.000 0.000 0.301 165 H C 1.844 177.066 175.328 -0.177 0.000 1.081 165 H CA 1.500 57.443 56.048 -0.174 0.000 1.334 165 H CB -0.671 29.001 29.762 -0.150 0.000 1.385 165 H HN -0.068 nan 8.280 nan 0.000 0.504 166 M N 0.743 120.341 119.600 -0.003 0.000 2.082 166 M HA -0.185 4.295 4.480 0.000 0.000 0.258 166 M C 2.808 178.977 176.300 -0.218 0.000 1.069 166 M CA 1.139 56.409 55.300 -0.050 0.000 1.102 166 M CB -1.202 31.367 32.600 -0.051 0.000 1.336 166 M HN 0.389 nan 8.290 nan 0.000 0.404 167 L N -0.542 120.384 121.223 -0.495 0.000 2.012 167 L HA -0.242 4.098 4.340 0.000 0.000 0.210 167 L C 2.041 178.635 176.870 -0.461 0.000 1.073 167 L CA 1.696 56.190 54.840 -0.576 0.000 0.748 167 L CB -0.461 40.958 42.059 -1.067 0.000 0.891 167 L HN 0.098 nan 8.230 nan 0.000 0.431 168 F N -1.169 118.627 119.950 -0.257 0.000 2.502 168 F HA -0.125 4.402 4.527 0.000 0.000 0.298 168 F C 2.187 177.895 175.800 -0.153 0.000 1.111 168 F CA 0.896 58.797 58.000 -0.165 0.000 1.445 168 F CB -0.483 38.406 39.000 -0.186 0.000 1.081 168 F HN 0.155 nan 8.300 nan 0.000 0.558 169 M N -0.377 119.180 119.600 -0.073 0.000 2.098 169 M HA -0.113 4.367 4.480 0.000 0.000 0.262 169 M C 2.118 178.377 176.300 -0.069 0.000 1.072 169 M CA 1.433 56.686 55.300 -0.079 0.000 1.133 169 M CB -0.533 32.029 32.600 -0.064 0.000 1.344 169 M HN -0.077 nan 8.290 nan 0.000 0.414 170 V N -0.909 118.934 119.914 -0.119 0.000 2.759 170 V HA -0.179 3.941 4.120 0.000 0.000 0.256 170 V C 0.621 176.450 176.094 -0.441 0.000 1.080 170 V CA 1.133 63.282 62.300 -0.252 0.000 1.101 170 V CB -0.869 30.791 31.823 -0.271 0.000 0.698 170 V HN 0.396 nan 8.190 nan 0.000 0.477 171 H N -1.463 117.599 119.070 -0.014 0.000 2.439 171 H HA 0.236 4.792 4.556 0.000 0.000 0.230 171 H C -1.936 173.527 175.328 0.225 0.000 1.420 171 H CA -1.452 54.654 56.048 0.097 0.000 1.305 171 H CB 0.885 30.647 29.762 -0.001 0.000 1.667 171 H HN 0.288 nan 8.280 nan 0.000 0.515 172 P HA -0.220 nan 4.420 nan 0.000 0.217 172 P C 1.799 179.225 177.300 0.210 0.000 1.148 172 P CA 1.268 64.479 63.100 0.185 0.000 0.834 172 P CB 0.385 32.133 31.700 0.080 0.000 0.783 173 E N -1.091 119.245 120.200 0.227 0.000 2.265 173 E HA -0.202 4.148 4.350 0.000 0.000 0.196 173 E C 1.063 177.716 176.600 0.089 0.000 0.996 173 E CA 1.451 57.924 56.400 0.122 0.000 0.832 173 E CB -1.259 28.476 29.700 0.059 0.000 0.756 173 E HN 0.380 nan 8.360 nan 0.000 0.491 174 Y N 0.945 121.390 120.300 0.241 0.000 2.482 174 Y HA 0.203 4.753 4.550 0.000 0.000 0.270 174 Y C 1.279 177.378 175.900 0.332 0.000 1.152 174 Y CA -0.310 57.981 58.100 0.319 0.000 1.292 174 Y CB 0.080 38.768 38.460 0.380 0.000 1.070 174 Y HN -0.123 nan 8.280 nan 0.000 0.528 175 R N 2.188 122.860 120.500 0.287 0.000 2.449 175 R HA 0.083 4.424 4.340 0.000 0.000 0.296 175 R C -2.649 173.604 176.300 -0.078 0.000 1.047 175 R CA -1.554 54.465 56.100 -0.134 0.000 1.018 175 R CB 0.180 30.392 30.300 -0.146 0.000 0.962 175 R HN -0.056 nan 8.270 nan 0.000 0.428 176 P HA 0.006 nan 4.420 nan 0.000 0.268 176 P C -1.123 176.139 177.300 -0.063 0.000 1.204 176 P CA 0.181 63.251 63.100 -0.051 0.000 0.768 176 P CB 0.579 32.247 31.700 -0.054 0.000 0.842 177 K N 4.208 124.588 120.400 -0.034 0.000 2.263 177 K HA 0.263 4.583 4.320 0.000 0.000 0.282 177 K C 0.595 177.177 176.600 -0.031 0.000 1.089 177 K CA 0.008 56.275 56.287 -0.034 0.000 0.907 177 K CB 0.700 33.187 32.500 -0.023 0.000 1.148 177 K HN 0.416 nan 8.250 nan 0.000 0.470 178 R N 0.000 120.478 120.500 -0.037 0.000 2.786 178 R HA 0.000 4.340 4.340 0.000 0.000 0.208 178 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 178 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535