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 2g0y_1_A DATA FIRST_RESID 6 DATA SEQUENCE SASYEDVKLI GEDFSGKSLT YAQFTNADLT DSNFSEADLR GAVFNGSALI DATA SEQUENCE GADLHGADLT NGLAYLTSFK GADLTNAVLT EAIMMRTKFD DAKITGADFS DATA SEQUENCE LAVLDVYEVD KLcDRADGVN PKTGVSTRES LRc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.559 174.600 -0.068 0.000 1.055 6 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 6 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 7 A N 1.418 124.167 122.820 -0.119 0.000 1.677 7 A HA 0.149 4.469 4.320 -0.001 0.000 0.219 7 A C -0.101 177.334 177.584 -0.249 0.000 1.295 7 A CA 0.833 52.756 52.037 -0.190 0.000 0.647 7 A CB -1.511 17.434 19.000 -0.090 0.000 1.201 7 A HN 1.053 nan 8.150 nan 0.000 0.214 8 S N 2.126 117.618 115.700 -0.347 0.000 2.605 8 S HA 0.778 5.248 4.470 -0.001 0.000 0.308 8 S C -0.971 173.393 174.600 -0.393 0.000 1.113 8 S CA -0.414 57.612 58.200 -0.290 0.000 1.049 8 S CB 0.574 63.666 63.200 -0.181 0.000 1.001 8 S HN 0.899 nan 8.310 nan 0.000 0.480 9 Y N 2.636 122.727 120.300 -0.348 0.000 2.328 9 Y HA 0.498 5.047 4.550 -0.001 0.000 0.333 9 Y C 0.344 176.187 175.900 -0.095 0.000 0.958 9 Y CA -0.700 57.263 58.100 -0.228 0.000 1.167 9 Y CB 1.492 39.769 38.460 -0.304 0.000 1.151 9 Y HN 0.554 nan 8.280 nan 0.000 0.470 10 E N 2.759 123.015 120.200 0.094 0.000 2.256 10 E HA 0.234 4.583 4.350 -0.001 0.000 0.268 10 E C -0.979 175.677 176.600 0.094 0.000 0.877 10 E CA -0.747 55.704 56.400 0.086 0.000 0.757 10 E CB 1.820 31.543 29.700 0.038 0.000 1.183 10 E HN 0.630 nan 8.360 nan 0.000 0.418 11 D N 0.253 120.714 120.400 0.100 0.000 2.911 11 D HA -0.156 4.484 4.640 -0.001 0.000 0.227 11 D C 0.283 176.645 176.300 0.103 0.000 1.164 11 D CA 1.043 55.095 54.000 0.086 0.000 0.782 11 D CB -1.720 39.116 40.800 0.059 0.000 1.094 11 D HN 0.304 nan 8.370 nan 0.000 0.425 12 V N -2.853 117.151 119.914 0.150 0.000 2.997 12 V HA 0.564 4.683 4.120 -0.001 0.000 0.311 12 V C 0.461 176.648 176.094 0.155 0.000 1.066 12 V CA -0.511 61.892 62.300 0.173 0.000 1.039 12 V CB 2.001 33.990 31.823 0.277 0.000 1.081 12 V HN 0.008 nan 8.190 nan 0.000 0.467 13 K N 3.037 123.522 120.400 0.142 0.000 2.579 13 K HA 0.559 4.879 4.320 -0.001 0.000 0.225 13 K C -1.290 175.385 176.600 0.125 0.000 0.992 13 K CA -0.209 56.145 56.287 0.113 0.000 1.018 13 K CB 1.209 33.755 32.500 0.076 0.000 1.249 13 K HN 0.662 nan 8.250 nan 0.000 0.489 14 L N 5.250 126.565 121.223 0.153 0.000 2.360 14 L HA 0.465 4.805 4.340 -0.001 0.000 0.265 14 L C -0.486 176.429 176.870 0.074 0.000 1.066 14 L CA -0.495 54.440 54.840 0.159 0.000 0.929 14 L CB 0.267 42.508 42.059 0.304 0.000 1.306 14 L HN 0.427 nan 8.230 nan 0.000 0.434 15 I N 2.226 122.809 120.570 0.023 0.000 2.336 15 I HA 0.343 4.512 4.170 -0.001 0.000 0.292 15 I C 1.219 177.295 176.117 -0.068 0.000 0.991 15 I CA -0.289 61.001 61.300 -0.016 0.000 1.227 15 I CB 1.591 39.589 38.000 -0.003 0.000 1.366 15 I HN 0.750 nan 8.210 nan 0.000 0.466 16 G N 3.801 112.542 108.800 -0.097 0.000 2.179 16 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.257 16 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.257 16 G C 0.086 174.853 174.900 -0.223 0.000 1.010 16 G CA -0.231 44.789 45.100 -0.134 0.000 0.736 16 G HN 0.593 nan 8.290 nan 0.000 0.513 17 E N 0.246 120.240 120.200 -0.342 0.000 2.349 17 E HA 0.431 4.780 4.350 -0.001 0.000 0.265 17 E C -0.193 175.924 176.600 -0.804 0.000 1.064 17 E CA -0.601 55.436 56.400 -0.606 0.000 0.886 17 E CB 1.099 30.279 29.700 -0.868 0.000 1.036 17 E HN 0.305 nan 8.360 nan 0.000 0.413 18 D N 0.897 120.832 120.400 -0.775 0.000 2.373 18 D HA 0.207 4.846 4.640 -0.001 0.000 0.227 18 D C -0.831 175.109 176.300 -0.600 0.000 1.091 18 D CA -0.339 53.328 54.000 -0.556 0.000 0.840 18 D CB -0.039 40.597 40.800 -0.273 0.000 1.060 18 D HN 0.313 nan 8.370 nan 0.000 0.502 19 F N 1.576 121.372 119.950 -0.256 0.000 2.814 19 F HA 0.113 4.639 4.527 -0.001 0.000 0.326 19 F C 0.907 176.658 175.800 -0.081 0.000 1.159 19 F CA -0.868 57.015 58.000 -0.195 0.000 1.234 19 F CB 0.515 39.289 39.000 -0.377 0.000 1.016 19 F HN 0.229 nan 8.300 nan 0.000 0.510 20 S N 0.110 115.851 115.700 0.069 0.000 2.546 20 S HA 0.352 4.821 4.470 -0.001 0.000 0.290 20 S C 1.344 176.010 174.600 0.111 0.000 1.290 20 S CA 0.378 58.630 58.200 0.087 0.000 1.069 20 S CB 1.092 64.313 63.200 0.035 0.000 0.846 20 S HN 0.802 nan 8.310 nan 0.000 0.495 21 G N 1.676 110.550 108.800 0.124 0.000 2.189 21 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.267 21 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.267 21 G C 0.048 175.018 174.900 0.117 0.000 0.975 21 G CA 0.623 45.788 45.100 0.107 0.000 0.644 21 G HN 0.974 nan 8.290 nan 0.000 0.537 22 K N 0.980 121.472 120.400 0.153 0.000 2.355 22 K HA 0.427 4.746 4.320 -0.001 0.000 0.270 22 K C 0.492 177.171 176.600 0.132 0.000 1.003 22 K CA 0.433 56.808 56.287 0.146 0.000 0.957 22 K CB 0.427 33.031 32.500 0.174 0.000 0.939 22 K HN 0.153 nan 8.250 nan 0.000 0.482 23 S N 4.984 120.745 115.700 0.102 0.000 2.399 23 S HA 0.250 4.719 4.470 -0.001 0.000 0.301 23 S C -0.093 174.563 174.600 0.095 0.000 1.093 23 S CA -0.826 57.428 58.200 0.089 0.000 1.077 23 S CB 0.134 63.376 63.200 0.070 0.000 0.980 23 S HN 0.496 nan 8.310 nan 0.000 0.494 24 L N 5.371 126.659 121.223 0.109 0.000 3.154 24 L HA 0.261 4.601 4.340 -0.001 0.000 0.266 24 L C 0.646 177.563 176.870 0.079 0.000 1.300 24 L CA -0.013 54.899 54.840 0.120 0.000 1.028 24 L CB -0.558 41.617 42.059 0.194 0.000 1.412 24 L HN 0.569 nan 8.230 nan 0.000 0.564 25 T N -0.105 114.484 114.554 0.059 0.000 2.866 25 T HA 0.007 4.356 4.350 -0.001 0.000 0.293 25 T C 0.802 175.559 174.700 0.095 0.000 1.005 25 T CA 0.486 62.592 62.100 0.009 0.000 1.162 25 T CB -0.075 68.835 68.868 0.069 0.000 0.968 25 T HN 0.381 nan 8.240 nan 0.000 0.530 26 Y N -1.351 118.956 120.300 0.013 0.000 4.753 26 Y HA -0.309 4.241 4.550 -0.001 0.000 0.232 26 Y C 1.333 177.208 175.900 -0.041 0.000 1.029 26 Y CA 0.293 58.387 58.100 -0.010 0.000 1.996 26 Y CB -2.184 36.268 38.460 -0.014 0.000 1.602 26 Y HN 0.908 nan 8.280 nan 0.000 0.621 27 A N 0.937 123.790 122.820 0.055 0.000 2.498 27 A HA 0.330 4.650 4.320 -0.001 0.000 0.239 27 A C 0.424 177.922 177.584 -0.143 0.000 1.068 27 A CA 0.310 52.320 52.037 -0.045 0.000 0.766 27 A CB 0.434 19.431 19.000 -0.005 0.000 1.003 27 A HN 0.438 nan 8.150 nan 0.000 0.497 28 Q N 0.873 120.517 119.800 -0.260 0.000 2.340 28 Q HA 0.617 4.956 4.340 -0.001 0.000 0.268 28 Q C -2.061 173.702 176.000 -0.395 0.000 1.031 28 Q CA -0.381 55.287 55.803 -0.225 0.000 0.804 28 Q CB 0.978 29.654 28.738 -0.104 0.000 1.286 28 Q HN 0.595 nan 8.270 nan 0.000 0.448 29 F N 1.670 121.501 119.950 -0.199 0.000 2.460 29 F HA 0.428 4.954 4.527 -0.001 0.000 0.341 29 F C -0.247 175.547 175.800 -0.010 0.000 1.130 29 F CA -0.511 57.433 58.000 -0.094 0.000 0.962 29 F CB 2.389 41.266 39.000 -0.206 0.000 1.171 29 F HN 0.295 nan 8.300 nan 0.000 0.436 30 T N 3.304 117.962 114.554 0.174 0.000 2.824 30 T HA 0.254 4.603 4.350 -0.001 0.000 0.282 30 T C -0.079 174.703 174.700 0.136 0.000 0.993 30 T CA -0.970 61.213 62.100 0.138 0.000 0.967 30 T CB 1.005 69.926 68.868 0.088 0.000 0.960 30 T HN 0.571 nan 8.240 nan 0.000 0.441 31 N N 0.938 119.707 118.700 0.115 0.000 2.707 31 N HA -0.182 4.558 4.740 -0.001 0.000 0.253 31 N C -0.255 175.321 175.510 0.109 0.000 0.998 31 N CA 0.739 53.843 53.050 0.089 0.000 0.751 31 N CB -0.892 37.638 38.487 0.070 0.000 0.920 31 N HN 0.839 nan 8.380 nan 0.000 0.539 32 A N 0.107 123.014 122.820 0.145 0.000 2.305 32 A HA 0.414 4.734 4.320 -0.001 0.000 0.322 32 A C -0.004 177.646 177.584 0.110 0.000 1.187 32 A CA -0.588 51.553 52.037 0.174 0.000 0.825 32 A CB 1.137 20.320 19.000 0.305 0.000 1.164 32 A HN 0.125 nan 8.150 nan 0.000 0.498 33 D N 2.703 123.163 120.400 0.100 0.000 2.443 33 D HA 0.377 5.016 4.640 -0.001 0.000 0.221 33 D C -0.050 176.293 176.300 0.073 0.000 1.097 33 D CA -0.081 53.953 54.000 0.057 0.000 0.865 33 D CB 0.536 41.364 40.800 0.047 0.000 1.034 33 D HN 0.406 nan 8.370 nan 0.000 0.511 34 L N 2.911 124.162 121.223 0.047 0.000 2.872 34 L HA 0.179 4.519 4.340 -0.001 0.000 0.245 34 L C 0.677 177.577 176.870 0.049 0.000 1.211 34 L CA -0.345 54.550 54.840 0.092 0.000 1.013 34 L CB 0.083 42.214 42.059 0.120 0.000 1.326 34 L HN 0.190 nan 8.230 nan 0.000 0.525 35 T N 0.865 115.423 114.554 0.007 0.000 2.849 35 T HA -0.129 4.221 4.350 -0.001 0.000 0.289 35 T C 0.927 175.617 174.700 -0.017 0.000 1.010 35 T CA 0.801 62.892 62.100 -0.014 0.000 1.161 35 T CB 0.184 69.042 68.868 -0.016 0.000 0.989 35 T HN 0.438 nan 8.240 nan 0.000 0.523 36 D N 1.450 121.838 120.400 -0.019 0.000 3.067 36 D HA -0.185 4.455 4.640 -0.001 0.000 0.216 36 D C 0.193 176.455 176.300 -0.064 0.000 1.162 36 D CA 1.331 55.312 54.000 -0.031 0.000 0.960 36 D CB -0.985 39.792 40.800 -0.039 0.000 1.129 36 D HN 0.525 nan 8.370 nan 0.000 0.408 37 S N -0.107 115.553 115.700 -0.067 0.000 2.585 37 S HA 0.198 4.667 4.470 -0.001 0.000 0.273 37 S C 0.151 174.607 174.600 -0.240 0.000 1.339 37 S CA -0.497 57.572 58.200 -0.219 0.000 1.028 37 S CB 1.001 64.050 63.200 -0.252 0.000 0.906 37 S HN 0.341 nan 8.310 nan 0.000 0.528 38 N N 1.342 119.806 118.700 -0.393 0.000 2.439 38 N HA 0.257 4.997 4.740 -0.001 0.000 0.249 38 N C -1.038 174.290 175.510 -0.304 0.000 1.003 38 N CA -0.260 52.644 53.050 -0.243 0.000 0.942 38 N CB 0.012 38.386 38.487 -0.188 0.000 1.115 38 N HN 0.464 nan 8.380 nan 0.000 0.505 39 F N 0.454 120.457 119.950 0.088 0.000 2.654 39 F HA 0.168 4.695 4.527 -0.000 0.000 0.303 39 F C 1.174 177.039 175.800 0.109 0.000 1.099 39 F CA -0.496 57.583 58.000 0.132 0.000 1.270 39 F CB -0.126 38.937 39.000 0.105 0.000 1.024 39 F HN 0.289 nan 8.300 nan 0.000 0.548 40 S N 0.711 116.540 115.700 0.215 0.000 2.563 40 S HA -0.034 4.436 4.470 -0.001 0.000 0.294 40 S C 0.674 175.378 174.600 0.173 0.000 1.279 40 S CA -0.143 58.173 58.200 0.194 0.000 1.069 40 S CB 0.216 63.510 63.200 0.157 0.000 0.828 40 S HN 0.571 nan 8.310 nan 0.000 0.497 41 E N -0.932 119.367 120.200 0.165 0.000 2.722 41 E HA -0.258 4.092 4.350 -0.001 0.000 0.265 41 E C 0.318 176.993 176.600 0.124 0.000 1.081 41 E CA 0.640 57.116 56.400 0.126 0.000 0.781 41 E CB -2.271 27.500 29.700 0.118 0.000 1.372 41 E HN 0.974 nan 8.360 nan 0.000 0.423 42 A N 1.258 124.176 122.820 0.164 0.000 2.322 42 A HA 0.293 4.613 4.320 -0.001 0.000 0.269 42 A C 0.090 177.753 177.584 0.131 0.000 1.094 42 A CA -0.213 51.934 52.037 0.183 0.000 0.807 42 A CB 0.765 19.950 19.000 0.308 0.000 1.047 42 A HN 0.131 nan 8.150 nan 0.000 0.487 43 D N 1.685 122.152 120.400 0.112 0.000 2.441 43 D HA 0.338 4.977 4.640 -0.001 0.000 0.221 43 D C -0.134 176.205 176.300 0.065 0.000 1.156 43 D CA 0.090 54.131 54.000 0.068 0.000 0.896 43 D CB -0.041 40.791 40.800 0.053 0.000 1.028 43 D HN 0.346 nan 8.370 nan 0.000 0.509 44 L N 3.201 124.458 121.223 0.056 0.000 2.872 44 L HA 0.311 4.650 4.340 -0.001 0.000 0.245 44 L C 0.769 177.633 176.870 -0.011 0.000 1.211 44 L CA -0.445 54.428 54.840 0.054 0.000 1.013 44 L CB -0.006 42.119 42.059 0.109 0.000 1.326 44 L HN 0.047 nan 8.230 nan 0.000 0.525 45 R N 0.422 120.878 120.500 -0.073 0.000 2.502 45 R HA 0.220 4.559 4.340 -0.001 0.000 0.292 45 R C 1.384 177.483 176.300 -0.335 0.000 0.998 45 R CA 0.980 56.986 56.100 -0.156 0.000 1.056 45 R CB 0.170 30.375 30.300 -0.157 0.000 0.939 45 R HN 0.348 nan 8.270 nan 0.000 0.411 46 G N 1.463 110.096 108.800 -0.278 0.000 2.184 46 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.264 46 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.264 46 G C 0.352 175.157 174.900 -0.159 0.000 0.975 46 G CA 0.111 45.000 45.100 -0.351 0.000 0.642 46 G HN 0.885 nan 8.290 nan 0.000 0.536 47 A N -0.635 122.131 122.820 -0.091 0.000 2.425 47 A HA 0.623 4.942 4.320 -0.001 0.000 0.242 47 A C 0.401 177.971 177.584 -0.025 0.000 1.077 47 A CA 0.743 52.748 52.037 -0.053 0.000 0.781 47 A CB 0.889 19.858 19.000 -0.051 0.000 1.020 47 A HN 1.223 nan 8.150 nan 0.000 0.494 48 V N 1.737 121.585 119.914 -0.110 0.000 2.487 48 V HA 0.475 4.594 4.120 -0.001 0.000 0.298 48 V C -1.150 174.852 176.094 -0.152 0.000 1.028 48 V CA -0.170 62.120 62.300 -0.018 0.000 0.860 48 V CB 1.185 33.031 31.823 0.039 0.000 0.991 48 V HN 0.673 nan 8.190 nan 0.000 0.427 49 F N 3.275 123.314 119.950 0.149 0.000 2.382 49 F HA 0.448 4.974 4.527 -0.001 0.000 0.361 49 F C 0.373 176.247 175.800 0.124 0.000 1.109 49 F CA -0.336 57.731 58.000 0.112 0.000 1.031 49 F CB 1.239 40.225 39.000 -0.024 0.000 1.234 49 F HN 0.486 nan 8.300 nan 0.000 0.445 50 N N 2.072 120.927 118.700 0.260 0.000 2.443 50 N HA 0.412 5.152 4.740 -0.001 0.000 0.269 50 N C 0.647 176.253 175.510 0.161 0.000 0.985 50 N CA -0.001 53.190 53.050 0.234 0.000 0.921 50 N CB 1.219 39.831 38.487 0.209 0.000 1.195 50 N HN 0.889 nan 8.380 nan 0.000 0.492 51 G N 1.845 110.703 108.800 0.095 0.000 2.249 51 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.273 51 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.273 51 G C -0.326 174.593 174.900 0.032 0.000 1.036 51 G CA 0.427 45.546 45.100 0.031 0.000 0.824 51 G HN 0.535 nan 8.290 nan 0.000 0.504 52 S N -0.730 114.991 115.700 0.035 0.000 2.690 52 S HA 0.843 5.313 4.470 -0.001 0.000 0.291 52 S C 0.357 174.891 174.600 -0.111 0.000 1.138 52 S CA 0.089 58.296 58.200 0.012 0.000 1.013 52 S CB 1.971 65.238 63.200 0.112 0.000 1.053 52 S HN 1.551 nan 8.310 nan 0.000 0.539 53 A N 1.660 124.412 122.820 -0.113 0.000 2.285 53 A HA 0.622 4.942 4.320 -0.001 0.000 0.310 53 A C -0.358 177.093 177.584 -0.222 0.000 1.266 53 A CA -0.507 51.428 52.037 -0.171 0.000 0.832 53 A CB -0.092 18.853 19.000 -0.091 0.000 1.163 53 A HN 0.796 nan 8.150 nan 0.000 0.499 54 L N 3.867 124.853 121.223 -0.395 0.000 3.034 54 L HA 0.278 4.617 4.340 -0.001 0.000 0.245 54 L C -0.216 176.505 176.870 -0.249 0.000 1.295 54 L CA -0.091 54.502 54.840 -0.412 0.000 1.068 54 L CB -0.276 41.257 42.059 -0.877 0.000 1.426 54 L HN 0.658 nan 8.230 nan 0.000 0.531 55 I N 1.322 121.796 120.570 -0.160 0.000 2.742 55 I HA -0.049 4.120 4.170 -0.001 0.000 0.287 55 I C 1.555 177.646 176.117 -0.044 0.000 1.186 55 I CA 0.775 62.024 61.300 -0.086 0.000 1.417 55 I CB 0.176 38.139 38.000 -0.062 0.000 1.377 55 I HN 0.530 nan 8.210 nan 0.000 0.556 56 G N 4.679 113.470 108.800 -0.016 0.000 2.233 56 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.270 56 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.270 56 G C 0.404 175.312 174.900 0.014 0.000 1.011 56 G CA 0.215 45.318 45.100 0.005 0.000 0.762 56 G HN 0.992 nan 8.290 nan 0.000 0.511 57 A N -0.502 122.328 122.820 0.018 0.000 2.351 57 A HA 0.543 4.862 4.320 -0.001 0.000 0.257 57 A C 0.329 177.977 177.584 0.106 0.000 1.087 57 A CA 0.130 52.207 52.037 0.066 0.000 0.798 57 A CB 0.569 19.612 19.000 0.072 0.000 1.033 57 A HN 0.311 nan 8.150 nan 0.000 0.488 58 D N 1.501 121.978 120.400 0.128 0.000 2.359 58 D HA 0.436 5.075 4.640 -0.001 0.000 0.230 58 D C -0.306 176.119 176.300 0.208 0.000 1.118 58 D CA 0.056 54.136 54.000 0.132 0.000 0.844 58 D CB 0.688 41.531 40.800 0.072 0.000 1.059 58 D HN 0.351 nan 8.370 nan 0.000 0.493 59 L N 3.918 125.255 121.223 0.190 0.000 3.202 59 L HA 0.102 4.441 4.340 -0.001 0.000 0.278 59 L C 0.752 177.703 176.870 0.136 0.000 1.268 59 L CA -0.529 54.419 54.840 0.180 0.000 1.034 59 L CB 0.123 42.263 42.059 0.135 0.000 1.407 59 L HN 0.462 nan 8.230 nan 0.000 0.581 60 H N 1.637 120.747 119.070 0.067 0.000 3.107 60 H HA 0.016 4.572 4.556 -0.000 0.000 0.301 60 H C 1.187 176.536 175.328 0.034 0.000 0.981 60 H CA 1.404 57.476 56.048 0.039 0.000 1.443 60 H CB 0.816 30.598 29.762 0.034 0.000 1.479 60 H HN 0.487 nan 8.280 nan 0.000 0.564 61 G N 3.266 111.879 108.800 -0.312 0.000 2.180 61 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.263 61 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.263 61 G C 0.503 175.395 174.900 -0.014 0.000 0.989 61 G CA 0.568 45.584 45.100 -0.140 0.000 0.692 61 G HN 0.963 nan 8.290 nan 0.000 0.526 62 A N -0.552 122.272 122.820 0.007 0.000 2.366 62 A HA 0.546 4.865 4.320 -0.001 0.000 0.249 62 A C 0.253 177.831 177.584 -0.010 0.000 1.084 62 A CA 0.345 52.407 52.037 0.041 0.000 0.794 62 A CB 0.533 19.583 19.000 0.083 0.000 1.034 62 A HN 0.309 nan 8.150 nan 0.000 0.491 63 D N 1.074 121.478 120.400 0.007 0.000 2.441 63 D HA 0.458 5.097 4.640 -0.001 0.000 0.231 63 D C -0.606 175.685 176.300 -0.015 0.000 1.073 63 D CA -0.193 53.794 54.000 -0.021 0.000 0.850 63 D CB 0.911 41.703 40.800 -0.012 0.000 1.062 63 D HN 0.218 nan 8.370 nan 0.000 0.524 64 L N 2.808 124.008 121.223 -0.037 0.000 2.872 64 L HA 0.183 4.522 4.340 -0.001 0.000 0.245 64 L C 0.791 177.643 176.870 -0.029 0.000 1.211 64 L CA -0.121 54.713 54.840 -0.009 0.000 1.013 64 L CB 0.280 42.340 42.059 0.001 0.000 1.326 64 L HN 0.236 nan 8.230 nan 0.000 0.525 65 T N 0.961 115.486 114.554 -0.049 0.000 2.849 65 T HA -0.061 4.288 4.350 -0.001 0.000 0.289 65 T C 0.880 175.555 174.700 -0.042 0.000 1.010 65 T CA 0.609 62.680 62.100 -0.048 0.000 1.161 65 T CB -0.280 68.559 68.868 -0.048 0.000 0.989 65 T HN 0.557 nan 8.240 nan 0.000 0.523 66 N N 0.007 118.695 118.700 -0.019 0.000 2.741 66 N HA -0.161 4.579 4.740 -0.001 0.000 0.250 66 N C 0.515 176.029 175.510 0.007 0.000 1.115 66 N CA 0.310 53.358 53.050 -0.004 0.000 0.724 66 N CB -0.933 37.543 38.487 -0.018 0.000 1.090 66 N HN 0.790 nan 8.380 nan 0.000 0.558 67 G N -0.107 108.712 108.800 0.032 0.000 2.547 67 G HA2 0.683 4.643 3.960 -0.001 0.000 0.291 67 G HA3 0.683 4.643 3.960 -0.001 0.000 0.291 67 G C -0.597 174.383 174.900 0.134 0.000 1.211 67 G CA -0.487 44.663 45.100 0.084 0.000 0.950 67 G HN 0.106 nan 8.290 nan 0.000 0.504 68 L N -0.253 121.091 121.223 0.201 0.000 2.464 68 L HA 0.693 5.033 4.340 -0.001 0.000 0.266 68 L C -0.727 176.347 176.870 0.340 0.000 0.965 68 L CA -0.951 54.022 54.840 0.221 0.000 0.833 68 L CB 2.043 44.198 42.059 0.159 0.000 1.296 68 L HN 0.699 nan 8.230 nan 0.000 0.405 69 A N 3.907 126.927 122.820 0.333 0.000 2.353 69 A HA 0.643 4.963 4.320 -0.001 0.000 0.299 69 A C -2.183 175.610 177.584 0.348 0.000 1.089 69 A CA -0.312 51.949 52.037 0.373 0.000 0.736 69 A CB 1.187 20.428 19.000 0.402 0.000 1.195 69 A HN 0.600 nan 8.150 nan 0.000 0.447 70 Y N 2.675 123.071 120.300 0.160 0.000 2.421 70 Y HA 0.488 5.037 4.550 -0.002 0.000 0.339 70 Y C 0.379 176.329 175.900 0.084 0.000 0.996 70 Y CA -1.141 57.026 58.100 0.112 0.000 1.046 70 Y CB 1.236 39.756 38.460 0.101 0.000 1.226 70 Y HN 0.759 nan 8.280 nan 0.000 0.445 71 L N 4.144 125.098 121.223 -0.449 0.000 3.737 71 L HA -0.281 4.058 4.340 -0.001 0.000 0.418 71 L C -0.431 176.350 176.870 -0.149 0.000 1.216 71 L CA 1.114 55.740 54.840 -0.357 0.000 0.915 71 L CB -1.928 39.863 42.059 -0.447 0.000 1.834 71 L HN 0.733 nan 8.230 nan 0.000 0.943 72 T N -1.119 113.377 114.554 -0.097 0.000 2.918 72 T HA 0.496 4.846 4.350 -0.001 0.000 0.286 72 T C 0.025 174.615 174.700 -0.184 0.000 1.026 72 T CA -0.261 61.761 62.100 -0.129 0.000 1.031 72 T CB 2.415 71.216 68.868 -0.112 0.000 1.046 72 T HN 0.206 nan 8.240 nan 0.000 0.479 73 S N 0.757 116.294 115.700 -0.273 0.000 2.478 73 S HA 0.549 5.019 4.470 -0.001 0.000 0.312 73 S C -0.741 173.618 174.600 -0.401 0.000 1.094 73 S CA -0.673 57.381 58.200 -0.244 0.000 1.081 73 S CB 0.093 63.198 63.200 -0.159 0.000 1.007 73 S HN 0.570 nan 8.310 nan 0.000 0.475 74 F N 2.986 122.733 119.950 -0.338 0.000 2.772 74 F HA 0.393 4.921 4.527 0.001 0.000 0.302 74 F C 1.044 176.755 175.800 -0.148 0.000 1.136 74 F CA -0.491 57.334 58.000 -0.292 0.000 1.322 74 F CB 0.392 39.135 39.000 -0.429 0.000 0.967 74 F HN 0.507 nan 8.300 nan 0.000 0.513 75 K N 0.810 121.207 120.400 -0.006 0.000 2.437 75 K HA 0.113 4.433 4.320 -0.001 0.000 0.277 75 K C 1.369 177.987 176.600 0.031 0.000 1.073 75 K CA 1.128 57.426 56.287 0.018 0.000 1.105 75 K CB -0.060 32.433 32.500 -0.012 0.000 0.881 75 K HN 0.554 nan 8.250 nan 0.000 0.475 76 G N 2.328 111.163 108.800 0.057 0.000 2.175 76 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.265 76 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.265 76 G C 0.263 175.205 174.900 0.070 0.000 0.979 76 G CA 0.414 45.547 45.100 0.054 0.000 0.663 76 G HN 0.973 nan 8.290 nan 0.000 0.533 77 A N -0.253 122.630 122.820 0.104 0.000 2.466 77 A HA 0.476 4.796 4.320 -0.001 0.000 0.238 77 A C 0.394 178.060 177.584 0.137 0.000 1.074 77 A CA 0.740 52.856 52.037 0.132 0.000 0.774 77 A CB 0.384 19.530 19.000 0.243 0.000 1.015 77 A HN 0.519 nan 8.150 nan 0.000 0.498 78 D N 1.436 121.912 120.400 0.127 0.000 2.412 78 D HA 0.406 5.046 4.640 -0.001 0.000 0.224 78 D C -0.038 176.333 176.300 0.119 0.000 1.093 78 D CA -0.060 54.011 54.000 0.119 0.000 0.850 78 D CB 0.347 41.217 40.800 0.118 0.000 1.046 78 D HN 0.330 nan 8.370 nan 0.000 0.507 79 L N 2.909 124.187 121.223 0.091 0.000 2.769 79 L HA 0.141 4.480 4.340 -0.001 0.000 0.240 79 L C 0.788 177.633 176.870 -0.042 0.000 1.163 79 L CA -0.230 54.626 54.840 0.027 0.000 0.962 79 L CB 0.102 42.174 42.059 0.023 0.000 1.258 79 L HN 0.410 nan 8.230 nan 0.000 0.513 80 T N -2.377 112.166 114.554 -0.019 0.000 2.908 80 T HA -0.019 4.331 4.350 -0.001 0.000 0.301 80 T C 0.970 175.499 174.700 -0.285 0.000 1.019 80 T CA -0.201 61.848 62.100 -0.084 0.000 1.152 80 T CB 0.409 69.287 68.868 0.017 0.000 0.966 80 T HN 0.369 nan 8.240 nan 0.000 0.540 81 N N -0.867 117.693 118.700 -0.233 0.000 2.778 81 N HA -0.175 4.565 4.740 -0.001 0.000 0.249 81 N C 0.236 175.601 175.510 -0.242 0.000 1.069 81 N CA 1.160 54.053 53.050 -0.261 0.000 0.831 81 N CB -1.829 36.429 38.487 -0.381 0.000 1.142 81 N HN 1.205 nan 8.380 nan 0.000 0.573 82 A N -0.003 122.679 122.820 -0.229 0.000 2.351 82 A HA 0.551 4.871 4.320 -0.001 0.000 0.257 82 A C 0.526 177.964 177.584 -0.243 0.000 1.087 82 A CA -0.189 51.724 52.037 -0.206 0.000 0.798 82 A CB 0.884 19.768 19.000 -0.194 0.000 1.033 82 A HN 0.050 nan 8.150 nan 0.000 0.488 83 V N 2.753 122.550 119.914 -0.195 0.000 2.347 83 V HA 0.286 4.406 4.120 -0.001 0.000 0.280 83 V C -0.287 175.679 176.094 -0.214 0.000 1.021 83 V CA 0.051 62.235 62.300 -0.193 0.000 0.847 83 V CB 0.845 32.598 31.823 -0.117 0.000 0.990 83 V HN 0.714 nan 8.190 nan 0.000 0.444 84 L N 3.650 124.691 121.223 -0.303 0.000 3.141 84 L HA 0.273 4.613 4.340 -0.001 0.000 0.267 84 L C 0.978 177.762 176.870 -0.143 0.000 1.281 84 L CA 0.134 54.819 54.840 -0.259 0.000 1.037 84 L CB 0.318 42.102 42.059 -0.458 0.000 1.407 84 L HN 0.581 nan 8.230 nan 0.000 0.566 85 T N 0.763 115.254 114.554 -0.106 0.000 2.891 85 T HA -0.027 4.323 4.350 -0.001 0.000 0.296 85 T C 0.923 175.610 174.700 -0.021 0.000 1.025 85 T CA 0.394 62.463 62.100 -0.051 0.000 1.149 85 T CB 0.038 68.881 68.868 -0.042 0.000 1.007 85 T HN 0.522 nan 8.240 nan 0.000 0.528 86 E N -1.194 119.008 120.200 0.003 0.000 3.065 86 E HA -0.265 4.084 4.350 -0.001 0.000 0.277 86 E C 0.368 176.986 176.600 0.031 0.000 1.008 86 E CA 0.373 56.785 56.400 0.019 0.000 0.864 86 E CB -1.382 28.326 29.700 0.013 0.000 1.439 86 E HN 0.846 nan 8.360 nan 0.000 0.445 87 A N 0.779 123.619 122.820 0.033 0.000 2.425 87 A HA 0.474 4.794 4.320 -0.001 0.000 0.249 87 A C 0.283 177.923 177.584 0.093 0.000 1.084 87 A CA -0.008 52.064 52.037 0.058 0.000 0.781 87 A CB 0.385 19.411 19.000 0.044 0.000 1.019 87 A HN 0.265 nan 8.150 nan 0.000 0.490 88 I N 2.560 123.197 120.570 0.112 0.000 2.330 88 I HA 0.252 4.422 4.170 -0.001 0.000 0.286 88 I C -0.338 175.887 176.117 0.180 0.000 1.025 88 I CA 0.357 61.734 61.300 0.127 0.000 1.197 88 I CB 0.793 38.854 38.000 0.103 0.000 1.358 88 I HN 0.609 nan 8.210 nan 0.000 0.467 89 M N 7.606 127.329 119.600 0.206 0.000 2.126 89 M HA 0.449 4.929 4.480 -0.001 0.000 0.217 89 M C -0.783 175.682 176.300 0.276 0.000 0.873 89 M CA 0.023 55.486 55.300 0.272 0.000 0.707 89 M CB 0.990 33.806 32.600 0.359 0.000 1.515 89 M HN 0.480 nan 8.290 nan 0.000 0.369 90 M N 0.669 120.421 119.600 0.254 0.000 2.644 90 M HA 0.559 5.038 4.480 -0.001 0.000 0.316 90 M C 0.627 177.058 176.300 0.218 0.000 1.200 90 M CA -0.645 54.793 55.300 0.231 0.000 0.944 90 M CB 1.718 34.442 32.600 0.205 0.000 1.691 90 M HN 0.465 nan 8.290 nan 0.000 0.471 91 R N 0.376 120.962 120.500 0.145 0.000 3.525 91 R HA -0.117 4.223 4.340 -0.001 0.000 0.276 91 R C -1.242 175.051 176.300 -0.011 0.000 1.116 91 R CA 0.560 56.678 56.100 0.030 0.000 0.745 91 R CB -2.351 27.893 30.300 -0.093 0.000 1.185 91 R HN 0.853 nan 8.270 nan 0.000 0.454 92 T N 0.647 115.238 114.554 0.061 0.000 2.861 92 T HA 0.430 4.780 4.350 -0.001 0.000 0.287 92 T C -0.132 174.530 174.700 -0.063 0.000 1.003 92 T CA -0.768 61.322 62.100 -0.015 0.000 0.977 92 T CB 2.307 71.178 68.868 0.004 0.000 0.996 92 T HN 0.003 nan 8.240 nan 0.000 0.448 93 K N 1.809 122.126 120.400 -0.140 0.000 2.183 93 K HA 0.438 4.757 4.320 -0.001 0.000 0.274 93 K C -0.643 175.833 176.600 -0.206 0.000 1.009 93 K CA -0.491 55.753 56.287 -0.072 0.000 0.888 93 K CB 0.951 33.441 32.500 -0.016 0.000 1.078 93 K HN 0.496 nan 8.250 nan 0.000 0.459 94 F N 0.896 120.877 119.950 0.052 0.000 2.708 94 F HA 0.134 4.661 4.527 0.001 0.000 0.300 94 F C -0.325 175.483 175.800 0.014 0.000 1.118 94 F CA -0.895 57.127 58.000 0.036 0.000 1.307 94 F CB 0.208 39.175 39.000 -0.054 0.000 0.986 94 F HN 0.460 nan 8.300 nan 0.000 0.522 95 D N 1.635 122.115 120.400 0.134 0.000 2.502 95 D HA -0.030 4.610 4.640 -0.001 0.000 0.249 95 D C 0.484 176.829 176.300 0.074 0.000 1.188 95 D CA 0.959 55.007 54.000 0.080 0.000 0.890 95 D CB 0.095 40.928 40.800 0.055 0.000 1.140 95 D HN 0.203 nan 8.370 nan 0.000 0.505 96 D N -0.266 120.170 120.400 0.059 0.000 3.059 96 D HA -0.213 4.426 4.640 -0.001 0.000 0.220 96 D C -0.061 176.282 176.300 0.072 0.000 1.169 96 D CA 1.020 55.051 54.000 0.051 0.000 0.902 96 D CB -1.154 39.669 40.800 0.038 0.000 1.116 96 D HN 0.518 nan 8.370 nan 0.000 0.417 97 A N 0.409 123.295 122.820 0.110 0.000 2.351 97 A HA 0.389 4.709 4.320 -0.001 0.000 0.257 97 A C 0.574 178.221 177.584 0.105 0.000 1.087 97 A CA -0.063 52.058 52.037 0.140 0.000 0.798 97 A CB 0.756 19.901 19.000 0.242 0.000 1.033 97 A HN 0.079 nan 8.150 nan 0.000 0.488 98 K N 1.641 122.101 120.400 0.099 0.000 2.253 98 K HA 0.387 4.707 4.320 -0.001 0.000 0.277 98 K C 0.118 176.766 176.600 0.080 0.000 1.053 98 K CA -0.029 56.303 56.287 0.075 0.000 0.892 98 K CB 0.879 33.421 32.500 0.071 0.000 1.102 98 K HN 0.681 nan 8.250 nan 0.000 0.469 99 I N -1.318 119.293 120.570 0.068 0.000 4.009 99 I HA 0.107 4.276 4.170 -0.001 0.000 0.331 99 I C -0.158 175.992 176.117 0.056 0.000 1.462 99 I CA -0.559 60.794 61.300 0.090 0.000 1.117 99 I CB 0.840 38.928 38.000 0.146 0.000 1.091 99 I HN 0.168 nan 8.210 nan 0.000 0.410 100 T N 2.683 117.255 114.554 0.030 0.000 2.871 100 T HA 0.285 4.635 4.350 -0.001 0.000 0.296 100 T C 1.355 176.051 174.700 -0.008 0.000 0.998 100 T CA 1.215 63.324 62.100 0.015 0.000 1.162 100 T CB 0.665 69.543 68.868 0.017 0.000 0.947 100 T HN 0.794 nan 8.240 nan 0.000 0.536 101 G N 2.131 110.925 108.800 -0.011 0.000 2.179 101 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.260 101 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.260 101 G C 0.319 175.179 174.900 -0.068 0.000 0.977 101 G CA -0.033 45.044 45.100 -0.038 0.000 0.641 101 G HN 1.211 nan 8.290 nan 0.000 0.533 102 A N -0.047 122.740 122.820 -0.054 0.000 2.407 102 A HA 0.517 4.836 4.320 -0.001 0.000 0.248 102 A C 0.177 177.675 177.584 -0.143 0.000 1.082 102 A CA 0.620 52.565 52.037 -0.154 0.000 0.785 102 A CB 0.517 19.422 19.000 -0.159 0.000 1.020 102 A HN 0.396 nan 8.150 nan 0.000 0.489 103 D N 1.545 121.778 120.400 -0.278 0.000 2.460 103 D HA 0.399 5.039 4.640 -0.001 0.000 0.232 103 D C -0.895 175.229 176.300 -0.294 0.000 1.079 103 D CA -0.270 53.622 54.000 -0.179 0.000 0.864 103 D CB 0.141 40.860 40.800 -0.135 0.000 1.048 103 D HN 0.300 nan 8.370 nan 0.000 0.523 104 F N 1.278 121.170 119.950 -0.097 0.000 2.713 104 F HA 0.174 4.701 4.527 0.000 0.000 0.294 104 F C 1.220 176.974 175.800 -0.077 0.000 1.152 104 F CA -0.398 57.538 58.000 -0.106 0.000 1.385 104 F CB 0.154 39.063 39.000 -0.152 0.000 0.981 104 F HN 0.106 nan 8.300 nan 0.000 0.514 105 S N 1.850 117.580 115.700 0.051 0.000 2.673 105 S HA 0.020 4.489 4.470 -0.001 0.000 0.308 105 S C 1.122 175.740 174.600 0.030 0.000 1.246 105 S CA 0.165 58.383 58.200 0.030 0.000 1.077 105 S CB -0.097 63.104 63.200 0.001 0.000 0.814 105 S HN 0.519 nan 8.310 nan 0.000 0.503 106 L N -0.866 120.376 121.223 0.032 0.000 4.625 106 L HA -0.294 4.045 4.340 -0.001 0.000 0.428 106 L C 0.829 177.724 176.870 0.042 0.000 1.129 106 L CA 0.437 55.294 54.840 0.028 0.000 0.978 106 L CB -2.236 39.834 42.059 0.018 0.000 2.043 106 L HN 0.752 nan 8.230 nan 0.000 0.847 107 A N 0.177 123.039 122.820 0.070 0.000 2.407 107 A HA 0.559 4.878 4.320 -0.001 0.000 0.248 107 A C 0.215 177.843 177.584 0.072 0.000 1.082 107 A CA 0.056 52.152 52.037 0.098 0.000 0.785 107 A CB 0.683 19.809 19.000 0.209 0.000 1.020 107 A HN 0.086 nan 8.150 nan 0.000 0.489 108 V N 3.854 123.815 119.914 0.078 0.000 2.350 108 V HA 0.432 4.551 4.120 -0.001 0.000 0.285 108 V C -0.119 176.023 176.094 0.081 0.000 1.014 108 V CA -0.067 62.270 62.300 0.061 0.000 0.831 108 V CB 0.316 32.176 31.823 0.062 0.000 1.000 108 V HN 0.734 nan 8.190 nan 0.000 0.433 109 L N 1.955 123.201 121.223 0.039 0.000 2.256 109 L HA 0.715 5.054 4.340 -0.001 0.000 0.261 109 L C -0.514 176.389 176.870 0.055 0.000 1.022 109 L CA -1.225 53.650 54.840 0.059 0.000 0.828 109 L CB 1.615 43.628 42.059 -0.077 0.000 1.374 109 L HN 0.348 nan 8.230 nan 0.000 0.436 110 D N 0.521 120.981 120.400 0.101 0.000 2.455 110 D HA -0.008 4.631 4.640 -0.001 0.000 0.241 110 D C 0.874 177.210 176.300 0.059 0.000 1.138 110 D CA 0.100 54.161 54.000 0.102 0.000 0.877 110 D CB 1.974 42.865 40.800 0.151 0.000 1.187 110 D HN 0.340 nan 8.370 nan 0.000 0.451 111 V N 3.757 123.710 119.914 0.065 0.000 2.392 111 V HA -0.306 3.814 4.120 -0.001 0.000 0.249 111 V C 1.713 177.852 176.094 0.075 0.000 1.059 111 V CA 1.648 63.975 62.300 0.046 0.000 1.051 111 V CB -0.576 31.279 31.823 0.053 0.000 0.658 111 V HN 0.637 nan 8.190 nan 0.000 0.455 112 Y N 1.081 121.373 120.300 -0.014 0.000 2.242 112 Y HA -0.090 4.457 4.550 -0.004 0.000 0.291 112 Y C 2.498 178.384 175.900 -0.023 0.000 1.137 112 Y CA 2.017 60.109 58.100 -0.013 0.000 1.181 112 Y CB -0.163 38.300 38.460 0.004 0.000 0.989 112 Y HN 0.358 nan 8.280 nan 0.000 0.527 113 E N -0.430 119.746 120.200 -0.039 0.000 2.072 113 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 113 E C 2.448 178.886 176.600 -0.271 0.000 0.985 113 E CA 1.442 57.761 56.400 -0.135 0.000 0.801 113 E CB -0.617 29.113 29.700 0.051 0.000 0.750 113 E HN 0.392 nan 8.360 nan 0.000 0.452 114 V N 2.079 121.846 119.914 -0.244 0.000 2.343 114 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 114 V C 2.288 178.232 176.094 -0.251 0.000 1.051 114 V CA 1.998 64.119 62.300 -0.299 0.000 1.036 114 V CB -0.575 31.113 31.823 -0.223 0.000 0.654 114 V HN 0.173 nan 8.190 nan 0.000 0.451 115 D N 0.487 120.768 120.400 -0.199 0.000 2.103 115 D HA -0.215 4.424 4.640 -0.001 0.000 0.190 115 D C 2.218 178.387 176.300 -0.220 0.000 0.997 115 D CA 1.763 55.660 54.000 -0.172 0.000 0.833 115 D CB -0.154 40.573 40.800 -0.122 0.000 0.961 115 D HN 0.376 nan 8.370 nan 0.000 0.447 116 K N -0.292 119.914 120.400 -0.322 0.000 2.032 116 K HA -0.101 4.218 4.320 -0.001 0.000 0.209 116 K C 2.448 178.918 176.600 -0.217 0.000 1.048 116 K CA 0.880 56.995 56.287 -0.288 0.000 0.927 116 K CB -0.278 32.002 32.500 -0.366 0.000 0.712 116 K HN 0.230 nan 8.250 nan 0.000 0.441 117 L N 0.609 121.677 121.223 -0.259 0.000 2.079 117 L HA -0.281 4.058 4.340 -0.001 0.000 0.210 117 L C 2.547 179.289 176.870 -0.212 0.000 1.081 117 L CA 0.936 55.616 54.840 -0.266 0.000 0.752 117 L CB -0.571 41.222 42.059 -0.442 0.000 0.896 117 L HN 0.353 nan 8.230 nan 0.000 0.433 118 c N -0.035 118.444 118.600 -0.201 0.000 2.419 118 c HA -0.140 4.430 4.570 -0.001 0.000 0.283 118 c C 2.187 176.214 174.090 -0.106 0.000 1.373 118 c CA 0.435 56.676 56.329 -0.147 0.000 1.781 118 c CB -0.984 41.447 42.510 -0.131 0.000 1.886 118 c HN 0.539 nan 8.230 nan 0.000 0.520 119 D N 0.536 120.873 120.400 -0.104 0.000 2.269 119 D HA -0.076 4.564 4.640 -0.001 0.000 0.208 119 D C 2.155 178.419 176.300 -0.061 0.000 0.963 119 D CA 0.916 54.871 54.000 -0.075 0.000 0.864 119 D CB -0.244 40.512 40.800 -0.072 0.000 0.936 119 D HN 0.716 nan 8.370 nan 0.000 0.505 120 R N -0.362 120.097 120.500 -0.068 0.000 2.487 120 R HA 0.470 4.809 4.340 -0.001 0.000 0.272 120 R C 0.643 176.916 176.300 -0.045 0.000 0.928 120 R CA -0.251 55.821 56.100 -0.047 0.000 1.077 120 R CB 0.311 30.588 30.300 -0.038 0.000 1.265 120 R HN -0.095 nan 8.270 nan 0.000 0.537 121 A N 2.843 125.624 122.820 -0.065 0.000 2.546 121 A HA 0.246 4.566 4.320 -0.001 0.000 0.243 121 A C -0.340 177.225 177.584 -0.032 0.000 1.063 121 A CA 0.645 52.649 52.037 -0.054 0.000 0.757 121 A CB 0.024 18.971 19.000 -0.088 0.000 0.991 121 A HN 0.663 nan 8.150 nan 0.000 0.503 122 D N 0.176 120.568 120.400 -0.015 0.000 2.769 122 D HA 0.531 5.170 4.640 -0.001 0.000 0.309 122 D C -0.146 176.152 176.300 -0.002 0.000 1.315 122 D CA 0.407 54.401 54.000 -0.010 0.000 0.780 122 D CB 0.441 41.234 40.800 -0.011 0.000 1.312 122 D HN 2.106 nan 8.370 nan 0.000 0.437 123 G N -1.586 107.212 108.800 -0.003 0.000 2.712 123 G HA2 0.335 4.295 3.960 -0.001 0.000 0.683 123 G HA3 0.335 4.295 3.960 -0.001 0.000 0.683 123 G C -1.416 173.480 174.900 -0.006 0.000 1.320 123 G CA -0.351 44.747 45.100 -0.003 0.000 0.847 123 G HN 1.138 nan 8.290 nan 0.000 0.553 124 V N 1.173 121.081 119.914 -0.010 0.000 2.638 124 V HA 0.474 4.594 4.120 -0.001 0.000 0.306 124 V C 0.377 176.457 176.094 -0.024 0.000 1.052 124 V CA -1.106 61.186 62.300 -0.014 0.000 0.885 124 V CB 1.872 33.689 31.823 -0.010 0.000 0.999 124 V HN 0.943 nan 8.190 nan 0.000 0.424 125 N N 5.264 123.944 118.700 -0.033 0.000 2.452 125 N HA 0.127 4.867 4.740 -0.001 0.000 0.266 125 N C -1.829 173.658 175.510 -0.037 0.000 1.209 125 N CA -1.035 51.985 53.050 -0.050 0.000 0.929 125 N CB 2.102 40.551 38.487 -0.063 0.000 1.063 125 N HN 0.321 nan 8.380 nan 0.000 0.472 126 P HA -0.047 nan 4.420 nan 0.000 0.220 126 P C 0.589 177.877 177.300 -0.019 0.000 1.148 126 P CA 1.334 64.422 63.100 -0.021 0.000 0.803 126 P CB 0.416 32.108 31.700 -0.014 0.000 0.782 127 K N -1.419 118.963 120.400 -0.029 0.000 2.202 127 K HA 0.038 4.358 4.320 -0.001 0.000 0.201 127 K C 1.825 178.411 176.600 -0.024 0.000 1.051 127 K CA 1.632 57.904 56.287 -0.024 0.000 0.977 127 K CB -0.228 32.255 32.500 -0.028 0.000 0.792 127 K HN 0.207 nan 8.250 nan 0.000 0.469 128 T N -3.288 111.248 114.554 -0.031 0.000 3.022 128 T HA 0.171 4.521 4.350 -0.001 0.000 0.250 128 T C 1.473 176.160 174.700 -0.021 0.000 1.060 128 T CA 0.492 62.575 62.100 -0.027 0.000 1.013 128 T CB 0.597 69.443 68.868 -0.036 0.000 0.982 128 T HN 0.286 nan 8.240 nan 0.000 0.508 129 G N 1.150 109.937 108.800 -0.021 0.000 2.189 129 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.267 129 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.267 129 G C 0.129 175.020 174.900 -0.015 0.000 0.975 129 G CA 0.233 45.323 45.100 -0.015 0.000 0.644 129 G HN 0.724 nan 8.290 nan 0.000 0.537 130 V N 1.005 120.908 119.914 -0.019 0.000 2.649 130 V HA 0.571 4.691 4.120 -0.001 0.000 0.292 130 V C 1.175 177.262 176.094 -0.013 0.000 1.055 130 V CA 0.295 62.586 62.300 -0.015 0.000 1.023 130 V CB 1.674 33.486 31.823 -0.017 0.000 0.992 130 V HN 0.619 nan 8.190 nan 0.000 0.480 131 S N 3.185 118.881 115.700 -0.007 0.000 2.528 131 S HA 0.077 4.546 4.470 -0.001 0.000 0.277 131 S C 1.339 175.943 174.600 0.006 0.000 1.297 131 S CA 0.018 58.216 58.200 -0.004 0.000 1.052 131 S CB 1.051 64.247 63.200 -0.005 0.000 0.917 131 S HN 0.852 nan 8.310 nan 0.000 0.492 132 T N 5.939 120.500 114.554 0.013 0.000 2.708 132 T HA -0.102 4.247 4.350 -0.001 0.000 0.266 132 T C 1.939 176.654 174.700 0.025 0.000 1.037 132 T CA 1.380 63.507 62.100 0.044 0.000 1.146 132 T CB -0.189 68.706 68.868 0.044 0.000 0.865 132 T HN 0.655 nan 8.240 nan 0.000 0.435 133 R N 0.599 121.096 120.500 -0.005 0.000 2.096 133 R HA -0.071 4.268 4.340 -0.001 0.000 0.235 133 R C 2.562 178.847 176.300 -0.025 0.000 1.127 133 R CA 1.307 57.389 56.100 -0.029 0.000 0.968 133 R CB -0.215 30.067 30.300 -0.030 0.000 0.861 133 R HN 0.329 nan 8.270 nan 0.000 0.440 134 E N 0.685 120.878 120.200 -0.012 0.000 2.072 134 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 134 E C 1.949 178.546 176.600 -0.004 0.000 0.985 134 E CA 1.756 58.149 56.400 -0.010 0.000 0.801 134 E CB -0.022 29.674 29.700 -0.007 0.000 0.750 134 E HN 0.271 nan 8.360 nan 0.000 0.452 135 S N -0.415 115.294 115.700 0.014 0.000 2.419 135 S HA -0.109 4.361 4.470 -0.001 0.000 0.233 135 S C 1.848 176.469 174.600 0.035 0.000 1.016 135 S CA 0.909 59.132 58.200 0.037 0.000 0.974 135 S CB -0.297 62.946 63.200 0.071 0.000 0.786 135 S HN 0.318 nan 8.310 nan 0.000 0.492 136 L N -0.007 121.210 121.223 -0.009 0.000 2.567 136 L HA 0.358 4.698 4.340 -0.001 0.000 0.225 136 L C 0.883 177.701 176.870 -0.087 0.000 1.119 136 L CA -0.075 54.707 54.840 -0.097 0.000 0.871 136 L CB -0.222 41.716 42.059 -0.202 0.000 1.036 136 L HN 0.216 nan 8.230 nan 0.000 0.459 137 R N -1.334 119.135 120.500 -0.052 0.000 3.531 137 R HA -0.162 4.178 4.340 -0.001 0.000 0.280 137 R C 0.136 176.403 176.300 -0.055 0.000 1.130 137 R CA 0.155 56.228 56.100 -0.044 0.000 0.757 137 R CB -2.767 27.510 30.300 -0.039 0.000 1.218 137 R HN 0.316 nan 8.270 nan 0.000 0.454 138 c N 0.000 118.562 118.600 -0.063 0.000 2.653 138 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 138 c CA 0.000 56.289 56.329 -0.066 0.000 1.963 138 c CB 0.000 42.465 42.510 -0.075 0.000 2.134 138 c HN 0.000 nan 8.230 nan 0.000 0.568