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 3fma_1_B DATA FIRST_RESID 13 DATA SEQUENCE SVESSWRYID TQGQIHGPFT TQXXSQWYIG GYFASTLQIS RLGSTPETLG DATA SEQUENCE INDIFITLGE LXTKLEKYDT DPFTTFDKLH VQTT 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.596 174.600 -0.006 0.000 1.055 13 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 13 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 14 V N 4.314 124.223 119.914 -0.009 0.000 2.465 14 V HA 0.526 4.647 4.120 0.001 0.000 0.279 14 V C 0.442 176.537 176.094 0.001 0.000 1.045 14 V CA -0.410 61.884 62.300 -0.011 0.000 0.938 14 V CB 1.571 33.379 31.823 -0.024 0.000 0.986 14 V HN 0.801 nan 8.190 nan 0.000 0.467 15 E N 2.727 122.933 120.200 0.010 0.000 2.183 15 E HA 0.459 4.809 4.350 0.001 0.000 0.271 15 E C -0.513 176.104 176.600 0.029 0.000 0.919 15 E CA -0.434 55.991 56.400 0.041 0.000 0.781 15 E CB 1.602 31.334 29.700 0.054 0.000 1.140 15 E HN 0.707 nan 8.360 nan 0.000 0.402 16 S N 1.350 117.083 115.700 0.054 0.000 2.614 16 S HA 0.297 4.767 4.470 0.001 0.000 0.265 16 S C -0.516 174.059 174.600 -0.041 0.000 1.303 16 S CA -0.538 57.608 58.200 -0.090 0.000 1.000 16 S CB 1.309 64.362 63.200 -0.245 0.000 0.935 16 S HN 0.447 nan 8.310 nan 0.000 0.551 17 S N 0.390 115.944 115.700 -0.244 0.000 2.532 17 S HA 0.668 5.138 4.470 0.001 0.000 0.301 17 S C -1.412 173.004 174.600 -0.306 0.000 1.083 17 S CA -0.667 57.491 58.200 -0.071 0.000 1.025 17 S CB 0.708 63.882 63.200 -0.043 0.000 1.056 17 S HN 0.662 nan 8.310 nan 0.000 0.494 18 W N 0.908 122.260 121.300 0.087 0.000 3.033 18 W HA 0.645 5.305 4.660 0.000 0.000 0.336 18 W C 0.046 176.625 176.519 0.099 0.000 1.173 18 W CA -0.841 56.567 57.345 0.105 0.000 1.185 18 W CB 1.210 30.791 29.460 0.202 0.000 1.425 18 W HN 0.338 nan 8.180 nan 0.000 0.536 19 R N 1.057 121.746 120.500 0.316 0.000 2.854 19 R HA 0.677 5.017 4.340 0.001 0.000 0.271 19 R C -1.515 175.074 176.300 0.481 0.000 0.996 19 R CA -1.214 55.037 56.100 0.252 0.000 0.961 19 R CB 2.439 32.839 30.300 0.166 0.000 1.182 19 R HN 0.594 nan 8.270 nan 0.000 0.479 20 Y N -1.564 118.949 120.300 0.355 0.000 2.571 20 Y HA 0.607 5.157 4.550 0.000 0.000 0.341 20 Y C -1.186 174.828 175.900 0.189 0.000 1.076 20 Y CA -1.304 56.971 58.100 0.291 0.000 1.029 20 Y CB 1.044 39.561 38.460 0.094 0.000 1.308 20 Y HN 0.370 nan 8.280 nan 0.000 0.461 21 I N 3.998 124.697 120.570 0.214 0.000 2.336 21 I HA 0.258 4.428 4.170 0.001 0.000 0.292 21 I C -0.449 175.789 176.117 0.202 0.000 0.991 21 I CA -0.589 60.733 61.300 0.036 0.000 1.227 21 I CB 1.084 38.949 38.000 -0.226 0.000 1.366 21 I HN 0.784 nan 8.210 nan 0.000 0.466 22 D N 2.996 123.528 120.400 0.220 0.000 2.478 22 D HA 0.125 4.766 4.640 0.001 0.000 0.274 22 D C 0.959 177.315 176.300 0.092 0.000 1.234 22 D CA -0.515 53.608 54.000 0.204 0.000 1.069 22 D CB 0.284 41.229 40.800 0.242 0.000 1.113 22 D HN 0.487 nan 8.370 nan 0.000 0.571 23 T N -0.847 113.751 114.554 0.072 0.000 2.915 23 T HA -0.122 4.229 4.350 0.001 0.000 0.269 23 T C 1.265 175.981 174.700 0.027 0.000 1.071 23 T CA 0.985 63.108 62.100 0.039 0.000 1.132 23 T CB -0.140 68.747 68.868 0.032 0.000 0.878 23 T HN 0.341 nan 8.240 nan 0.000 0.479 24 Q N 0.271 120.094 119.800 0.037 0.000 2.403 24 Q HA 0.280 4.621 4.340 0.001 0.000 0.203 24 Q C 1.790 177.789 176.000 -0.002 0.000 0.932 24 Q CA 0.599 56.413 55.803 0.018 0.000 0.945 24 Q CB -0.106 28.648 28.738 0.026 0.000 1.045 24 Q HN 0.674 nan 8.270 nan 0.000 0.511 25 G N 1.006 109.802 108.800 -0.007 0.000 2.157 25 G HA2 -0.301 3.660 3.960 0.001 0.000 0.248 25 G HA3 -0.301 3.660 3.960 0.001 0.000 0.248 25 G C 0.065 174.922 174.900 -0.071 0.000 0.979 25 G CA 0.284 45.356 45.100 -0.047 0.000 0.650 25 G HN 0.388 nan 8.290 nan 0.000 0.529 26 Q N 0.123 119.895 119.800 -0.047 0.000 2.288 26 Q HA 0.573 4.913 4.340 0.001 0.000 0.254 26 Q C 0.269 176.154 176.000 -0.193 0.000 0.932 26 Q CA -0.595 55.127 55.803 -0.135 0.000 0.902 26 Q CB 0.397 29.047 28.738 -0.148 0.000 1.203 26 Q HN 0.451 nan 8.270 nan 0.000 0.415 27 I N 4.892 125.300 120.570 -0.270 0.000 2.312 27 I HA 0.180 4.351 4.170 0.001 0.000 0.291 27 I C -0.034 175.829 176.117 -0.423 0.000 1.031 27 I CA -0.362 60.792 61.300 -0.243 0.000 1.293 27 I CB 0.435 38.359 38.000 -0.128 0.000 1.403 27 I HN 0.483 nan 8.210 nan 0.000 0.484 28 H N 4.972 123.809 119.070 -0.387 0.000 2.457 28 H HA 0.691 5.247 4.556 0.001 0.000 0.335 28 H C 0.483 175.444 175.328 -0.611 0.000 1.115 28 H CA -0.001 55.756 56.048 -0.485 0.000 1.219 28 H CB 2.007 31.326 29.762 -0.740 0.000 1.471 28 H HN 0.868 nan 8.280 nan 0.000 0.491 29 G N 3.046 111.380 108.800 -0.776 0.000 2.306 29 G HA2 -0.144 3.817 3.960 0.001 0.000 0.262 29 G HA3 -0.144 3.817 3.960 0.001 0.000 0.262 29 G C -2.659 171.881 174.900 -0.600 0.000 1.263 29 G CA -1.108 43.209 45.100 -1.306 0.000 1.088 29 G HN 0.523 nan 8.290 nan 0.000 0.489 30 P HA 0.657 nan 4.420 nan 0.000 0.275 30 P C -1.257 175.897 177.300 -0.243 0.000 1.227 30 P CA 0.050 62.981 63.100 -0.281 0.000 0.781 30 P CB 0.453 32.092 31.700 -0.101 0.000 0.906 31 F N -0.049 120.081 119.950 0.299 0.000 2.532 31 F HA 0.324 4.852 4.527 0.001 0.000 0.321 31 F C 1.330 177.338 175.800 0.346 0.000 1.089 31 F CA -0.736 57.459 58.000 0.325 0.000 0.926 31 F CB 1.220 40.511 39.000 0.485 0.000 1.168 31 F HN 0.235 nan 8.300 nan 0.000 0.459 32 T N -2.093 112.720 114.554 0.433 0.000 2.856 32 T HA 0.104 4.454 4.350 0.001 0.000 0.306 32 T C 1.175 176.099 174.700 0.374 0.000 1.062 32 T CA -0.172 62.132 62.100 0.341 0.000 1.083 32 T CB 0.750 69.727 68.868 0.181 0.000 0.984 32 T HN 0.648 nan 8.240 nan 0.000 0.542 33 T N 0.833 115.632 114.554 0.407 0.000 2.624 33 T HA -0.167 4.183 4.350 0.001 0.000 0.268 33 T C 1.234 175.958 174.700 0.040 0.000 1.041 33 T CA 1.840 64.088 62.100 0.247 0.000 1.159 33 T CB -0.586 68.466 68.868 0.306 0.000 0.863 33 T HN 0.822 nan 8.240 nan 0.000 0.434 38 Q N 1.046 120.751 119.800 -0.159 0.000 2.062 38 Q HA -0.113 4.227 4.340 0.001 0.000 0.209 38 Q C 1.666 177.596 176.000 -0.116 0.000 0.996 38 Q CA 1.987 57.671 55.803 -0.197 0.000 0.859 38 Q CB -0.568 27.944 28.738 -0.377 0.000 0.920 38 Q HN 0.704 nan 8.270 nan 0.000 0.415 39 W N -0.175 121.015 121.300 -0.185 0.000 2.363 39 W HA -0.179 4.482 4.660 0.001 0.000 0.296 39 W C 2.234 178.438 176.519 -0.526 0.000 1.212 39 W CA 0.587 57.697 57.345 -0.393 0.000 1.260 39 W CB -1.287 27.703 29.460 -0.784 0.000 1.131 39 W HN 0.297 nan 8.180 nan 0.000 0.530 40 Y N 0.813 120.917 120.300 -0.326 0.000 2.114 40 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 40 Y C 2.455 178.283 175.900 -0.120 0.000 1.143 40 Y CA 2.367 60.352 58.100 -0.191 0.000 1.135 40 Y CB -0.787 37.671 38.460 -0.002 0.000 0.980 40 Y HN -0.237 nan 8.280 nan 0.000 0.499 41 I N 0.162 120.784 120.570 0.087 0.000 2.264 41 I HA -0.302 3.868 4.170 0.001 0.000 0.248 41 I C 2.505 178.552 176.117 -0.117 0.000 1.111 41 I CA 1.588 62.889 61.300 0.001 0.000 1.382 41 I CB -0.930 37.093 38.000 0.038 0.000 1.060 41 I HN 0.414 nan 8.210 nan 0.000 0.418 42 G N -0.087 108.658 108.800 -0.092 0.000 2.625 42 G HA2 0.082 4.042 3.960 0.001 0.000 0.214 42 G HA3 0.082 4.042 3.960 0.001 0.000 0.214 42 G C 1.369 175.947 174.900 -0.536 0.000 1.132 42 G CA 0.535 45.519 45.100 -0.193 0.000 0.782 42 G HN 0.631 nan 8.290 nan 0.000 0.538 43 G N -1.190 107.342 108.800 -0.446 0.000 2.176 43 G HA2 -0.323 3.637 3.960 0.001 0.000 0.252 43 G HA3 -0.323 3.637 3.960 0.001 0.000 0.252 43 G C 0.643 175.268 174.900 -0.458 0.000 1.024 43 G CA 0.605 45.426 45.100 -0.464 0.000 0.755 43 G HN 0.447 nan 8.290 nan 0.000 0.507 44 Y N -1.088 119.018 120.300 -0.324 0.000 2.490 44 Y HA 0.406 4.956 4.550 0.000 0.000 0.285 44 Y C 1.247 177.061 175.900 -0.144 0.000 1.117 44 Y CA -0.047 57.874 58.100 -0.297 0.000 1.262 44 Y CB 0.277 38.469 38.460 -0.446 0.000 1.043 44 Y HN 0.265 nan 8.280 nan 0.000 0.553 45 F N 0.756 120.688 119.950 -0.030 0.000 2.391 45 F HA 0.558 5.085 4.527 0.001 0.000 0.359 45 F C 0.630 176.388 175.800 -0.069 0.000 1.122 45 F CA -2.294 55.667 58.000 -0.064 0.000 1.120 45 F CB -0.072 38.926 39.000 -0.003 0.000 1.142 45 F HN -0.183 nan 8.300 nan 0.000 0.483 46 A N 2.023 124.928 122.820 0.142 0.000 2.386 46 A HA 0.363 4.683 4.320 0.001 0.000 0.248 46 A C 1.283 178.912 177.584 0.076 0.000 1.082 46 A CA 0.267 52.344 52.037 0.067 0.000 0.789 46 A CB 0.133 19.157 19.000 0.040 0.000 1.025 46 A HN 0.872 nan 8.150 nan 0.000 0.490 47 S N 0.510 116.247 115.700 0.061 0.000 2.442 47 S HA -0.166 4.304 4.470 0.001 0.000 0.236 47 S C 1.371 176.006 174.600 0.057 0.000 1.007 47 S CA 1.768 60.010 58.200 0.071 0.000 0.965 47 S CB -0.913 62.322 63.200 0.059 0.000 0.773 47 S HN 1.211 nan 8.310 nan 0.000 0.504 48 T N -0.720 113.860 114.554 0.044 0.000 3.100 48 T HA 0.302 4.653 4.350 0.001 0.000 0.253 48 T C 0.451 175.172 174.700 0.036 0.000 1.118 48 T CA -0.414 61.709 62.100 0.039 0.000 1.058 48 T CB -0.577 68.309 68.868 0.030 0.000 0.953 48 T HN 0.308 nan 8.240 nan 0.000 0.515 49 L N 2.750 123.987 121.223 0.024 0.000 2.534 49 L HA 0.212 4.552 4.340 0.001 0.000 0.271 49 L C 0.068 176.959 176.870 0.036 0.000 1.178 49 L CA 0.183 55.023 54.840 -0.001 0.000 0.907 49 L CB 0.199 42.197 42.059 -0.102 0.000 1.164 49 L HN 0.243 nan 8.230 nan 0.000 0.482 50 Q N 5.515 125.362 119.800 0.078 0.000 2.293 50 Q HA 0.466 4.806 4.340 0.001 0.000 0.263 50 Q C -0.655 175.533 176.000 0.314 0.000 1.002 50 Q CA -0.114 55.790 55.803 0.170 0.000 0.910 50 Q CB 1.032 29.817 28.738 0.078 0.000 1.185 50 Q HN 0.663 nan 8.270 nan 0.000 0.401 51 I N -1.547 119.258 120.570 0.392 0.000 3.042 51 I HA 0.774 4.944 4.170 0.001 0.000 0.310 51 I C -0.706 175.605 176.117 0.324 0.000 1.117 51 I CA -0.795 60.756 61.300 0.419 0.000 1.003 51 I CB 2.545 40.676 38.000 0.218 0.000 1.228 51 I HN 0.303 nan 8.210 nan 0.000 0.443 52 S N 1.648 117.452 115.700 0.173 0.000 2.572 52 S HA 0.520 4.990 4.470 0.001 0.000 0.274 52 S C -1.208 173.334 174.600 -0.097 0.000 1.150 52 S CA -0.779 57.305 58.200 -0.193 0.000 0.944 52 S CB 1.212 63.824 63.200 -0.980 0.000 1.071 52 S HN 0.792 nan 8.310 nan 0.000 0.479 53 R N 4.274 124.585 120.500 -0.316 0.000 2.196 53 R HA 0.286 4.627 4.340 0.001 0.000 0.340 53 R C -0.959 175.038 176.300 -0.505 0.000 1.043 53 R CA -0.556 55.071 56.100 -0.790 0.000 0.883 53 R CB 0.004 29.726 30.300 -0.962 0.000 1.078 53 R HN 0.551 nan 8.270 nan 0.000 0.462 54 L N 3.300 124.245 121.223 -0.463 0.000 2.499 54 L HA 0.083 4.423 4.340 0.001 0.000 0.273 54 L C 1.414 178.116 176.870 -0.280 0.000 1.195 54 L CA 0.651 55.305 54.840 -0.310 0.000 0.882 54 L CB 0.642 42.555 42.059 -0.243 0.000 1.133 54 L HN 0.738 nan 8.230 nan 0.000 0.483 55 G N 1.724 110.399 108.800 -0.208 0.000 3.197 55 G HA2 0.187 4.147 3.960 0.001 0.000 0.257 55 G HA3 0.187 4.147 3.960 0.001 0.000 0.257 55 G C 0.938 175.757 174.900 -0.136 0.000 0.835 55 G CA 0.328 45.328 45.100 -0.167 0.000 2.001 55 G HN 0.819 nan 8.290 nan 0.000 0.625 56 S N 0.007 115.617 115.700 -0.150 0.000 2.406 56 S HA 0.022 4.492 4.470 0.001 0.000 0.228 56 S C 1.331 175.877 174.600 -0.090 0.000 1.020 56 S CA 0.848 58.981 58.200 -0.111 0.000 0.965 56 S CB -0.084 63.049 63.200 -0.113 0.000 0.798 56 S HN 0.732 nan 8.310 nan 0.000 0.488 57 T N -1.499 112.996 114.554 -0.098 0.000 2.865 57 T HA 0.669 5.020 4.350 0.001 0.000 0.294 57 T C -3.505 171.151 174.700 -0.074 0.000 1.119 57 T CA -2.134 59.921 62.100 -0.074 0.000 1.007 57 T CB 1.163 69.992 68.868 -0.066 0.000 1.225 57 T HN -0.133 nan 8.240 nan 0.000 0.515 58 P HA 0.469 nan 4.420 nan 0.000 0.270 58 P C -0.822 176.445 177.300 -0.055 0.000 1.223 58 P CA -0.012 63.059 63.100 -0.049 0.000 0.785 58 P CB 0.274 31.954 31.700 -0.032 0.000 0.923 59 E N -1.806 118.362 120.200 -0.054 0.000 2.430 59 E HA 0.454 4.805 4.350 0.001 0.000 0.279 59 E C -0.229 176.342 176.600 -0.048 0.000 1.003 59 E CA -0.833 55.529 56.400 -0.062 0.000 0.801 59 E CB 0.220 29.868 29.700 -0.087 0.000 1.313 59 E HN 0.264 nan 8.360 nan 0.000 0.459 60 T N -1.306 113.206 114.554 -0.069 0.000 3.040 60 T HA 0.104 4.455 4.350 0.001 0.000 0.250 60 T C 1.156 175.824 174.700 -0.052 0.000 1.058 60 T CA 0.069 62.147 62.100 -0.037 0.000 0.988 60 T CB -0.002 68.855 68.868 -0.018 0.000 0.993 60 T HN 0.285 nan 8.240 nan 0.000 0.519 61 L N 1.991 123.139 121.223 -0.125 0.000 2.341 61 L HA 0.463 4.804 4.340 0.001 0.000 0.214 61 L C 1.397 178.282 176.870 0.024 0.000 1.115 61 L CA 1.312 56.104 54.840 -0.080 0.000 0.820 61 L CB -0.692 41.301 42.059 -0.110 0.000 0.944 61 L HN 0.593 nan 8.230 nan 0.000 0.452 62 G N 0.463 109.266 108.800 0.004 0.000 2.470 62 G HA2 -0.257 3.704 3.960 0.001 0.000 0.286 62 G HA3 -0.257 3.704 3.960 0.001 0.000 0.286 62 G C 0.501 175.401 174.900 -0.001 0.000 1.115 62 G CA 0.474 45.580 45.100 0.009 0.000 1.122 62 G HN 0.747 nan 8.290 nan 0.000 0.522 63 I N -3.836 116.716 120.570 -0.030 0.000 4.541 63 I HA 0.348 4.518 4.170 0.001 0.000 0.337 63 I C 0.353 176.413 176.117 -0.095 0.000 1.338 63 I CA -0.753 60.524 61.300 -0.039 0.000 1.244 63 I CB 0.190 38.186 38.000 -0.008 0.000 1.417 63 I HN 0.032 nan 8.210 nan 0.000 0.501 64 N N 3.564 122.198 118.700 -0.110 0.000 2.294 64 N HA -0.067 4.673 4.740 0.001 0.000 0.263 64 N C 0.167 175.586 175.510 -0.151 0.000 1.281 64 N CA 1.212 54.172 53.050 -0.149 0.000 0.846 64 N CB -0.049 38.365 38.487 -0.123 0.000 1.061 64 N HN 0.339 nan 8.380 nan 0.000 0.478 65 D N -0.909 119.366 120.400 -0.209 0.000 3.059 65 D HA -0.215 4.425 4.640 0.001 0.000 0.220 65 D C 0.224 176.389 176.300 -0.224 0.000 1.169 65 D CA 0.781 54.649 54.000 -0.220 0.000 0.902 65 D CB -1.396 39.317 40.800 -0.145 0.000 1.116 65 D HN 0.633 nan 8.370 nan 0.000 0.417 66 I N -3.326 117.117 120.570 -0.212 0.000 2.707 66 I HA 0.619 4.790 4.170 0.001 0.000 0.309 66 I C -0.265 175.718 176.117 -0.224 0.000 1.001 66 I CA -1.030 60.186 61.300 -0.140 0.000 1.129 66 I CB 1.009 38.988 38.000 -0.034 0.000 1.308 66 I HN -0.343 nan 8.210 nan 0.000 0.466 67 F N 5.189 125.159 119.950 0.033 0.000 2.385 67 F HA 0.601 5.129 4.527 0.000 0.000 0.360 67 F C 0.256 176.088 175.800 0.053 0.000 1.122 67 F CA -0.491 57.539 58.000 0.050 0.000 1.090 67 F CB 1.318 40.344 39.000 0.044 0.000 1.150 67 F HN 0.398 nan 8.300 nan 0.000 0.472 68 I N -0.529 120.184 120.570 0.238 0.000 3.002 68 I HA 0.689 4.860 4.170 0.001 0.000 0.310 68 I C -0.078 176.138 176.117 0.166 0.000 1.087 68 I CA -1.072 60.329 61.300 0.167 0.000 1.017 68 I CB 2.095 40.165 38.000 0.116 0.000 1.226 68 I HN 0.463 nan 8.210 nan 0.000 0.443 69 T N 0.626 115.251 114.554 0.119 0.000 2.868 69 T HA 0.193 4.544 4.350 0.001 0.000 0.292 69 T C 0.912 175.665 174.700 0.088 0.000 1.028 69 T CA -0.542 61.616 62.100 0.097 0.000 1.059 69 T CB 1.431 70.343 68.868 0.073 0.000 0.991 69 T HN 0.718 nan 8.240 nan 0.000 0.531 70 L N 2.796 124.061 121.223 0.070 0.000 2.043 70 L HA 0.082 4.423 4.340 0.001 0.000 0.212 70 L C 2.568 179.490 176.870 0.087 0.000 1.075 70 L CA 2.661 57.545 54.840 0.072 0.000 0.752 70 L CB -1.397 40.716 42.059 0.090 0.000 0.891 70 L HN 0.996 nan 8.230 nan 0.000 0.432 71 G N -1.271 107.579 108.800 0.083 0.000 2.459 71 G HA2 -0.302 3.659 3.960 0.001 0.000 0.217 71 G HA3 -0.302 3.659 3.960 0.001 0.000 0.217 71 G C 1.445 176.387 174.900 0.070 0.000 1.183 71 G CA 0.920 46.066 45.100 0.076 0.000 0.776 71 G HN 0.551 nan 8.290 nan 0.000 0.552 72 E N -0.370 119.872 120.200 0.070 0.000 2.110 72 E HA -0.024 4.326 4.350 0.001 0.000 0.193 72 E C 1.406 178.050 176.600 0.073 0.000 0.988 72 E CA -0.068 56.374 56.400 0.069 0.000 0.804 72 E CB -0.119 29.624 29.700 0.073 0.000 0.745 72 E HN 0.346 nan 8.360 nan 0.000 0.458 76 K N 1.438 121.883 120.400 0.075 0.000 2.032 76 K HA 0.074 4.395 4.320 0.001 0.000 0.209 76 K C 2.098 178.766 176.600 0.113 0.000 1.048 76 K CA 1.290 57.633 56.287 0.093 0.000 0.927 76 K CB -0.369 32.182 32.500 0.085 0.000 0.712 76 K HN 0.296 nan 8.250 nan 0.000 0.441 77 L N 0.960 122.230 121.223 0.079 0.000 2.042 77 L HA -0.231 4.109 4.340 0.001 0.000 0.210 77 L C 2.377 179.311 176.870 0.106 0.000 1.076 77 L CA 1.457 56.337 54.840 0.068 0.000 0.749 77 L CB -0.368 41.709 42.059 0.030 0.000 0.893 77 L HN 0.270 nan 8.230 nan 0.000 0.432 78 E N -0.196 120.056 120.200 0.088 0.000 2.017 78 E HA -0.201 4.149 4.350 0.001 0.000 0.193 78 E C 2.207 178.867 176.600 0.100 0.000 0.997 78 E CA 0.911 57.361 56.400 0.084 0.000 0.804 78 E CB 0.038 29.775 29.700 0.062 0.000 0.757 78 E HN 0.270 nan 8.360 nan 0.000 0.448 79 K N 0.362 120.820 120.400 0.097 0.000 2.160 79 K HA -0.211 4.109 4.320 0.001 0.000 0.206 79 K C 2.003 178.658 176.600 0.092 0.000 1.047 79 K CA 1.021 57.356 56.287 0.081 0.000 0.930 79 K CB -0.494 32.050 32.500 0.074 0.000 0.720 79 K HN 0.282 nan 8.250 nan 0.000 0.450 80 Y N 1.969 122.284 120.300 0.025 0.000 2.315 80 Y HA -0.256 4.295 4.550 0.001 0.000 0.288 80 Y C 0.197 176.112 175.900 0.026 0.000 1.154 80 Y CA 1.550 59.666 58.100 0.026 0.000 1.229 80 Y CB -0.118 38.359 38.460 0.028 0.000 0.980 80 Y HN 0.295 nan 8.280 nan 0.000 0.540 81 D N 0.502 120.984 120.400 0.137 0.000 2.746 81 D HA -0.189 4.452 4.640 0.001 0.000 0.241 81 D C -0.925 175.451 176.300 0.126 0.000 1.140 81 D CA 0.952 54.998 54.000 0.076 0.000 0.707 81 D CB -1.193 39.606 40.800 -0.002 0.000 1.034 81 D HN 0.218 nan 8.370 nan 0.000 0.423 82 T N 1.916 116.616 114.554 0.243 0.000 2.817 82 T HA 0.225 4.576 4.350 0.001 0.000 0.295 82 T C 0.320 175.098 174.700 0.131 0.000 0.958 82 T CA 0.151 62.387 62.100 0.227 0.000 1.157 82 T CB 0.459 69.453 68.868 0.209 0.000 0.898 82 T HN 0.476 nan 8.240 nan 0.000 0.536 83 D N 4.750 125.227 120.400 0.128 0.000 2.548 83 D HA -0.026 4.614 4.640 0.001 0.000 0.231 83 D C -1.134 175.198 176.300 0.054 0.000 1.142 83 D CA -1.102 52.965 54.000 0.111 0.000 0.866 83 D CB 0.622 41.544 40.800 0.203 0.000 1.190 83 D HN 0.153 nan 8.370 nan 0.000 0.469 84 P HA -0.208 nan 4.420 nan 0.000 0.217 84 P C 1.025 178.207 177.300 -0.197 0.000 1.148 84 P CA 1.292 64.249 63.100 -0.240 0.000 0.828 84 P CB -0.113 31.291 31.700 -0.494 0.000 0.783 85 F N 0.212 120.223 119.950 0.103 0.000 2.163 85 F HA -0.074 4.453 4.527 0.000 0.000 0.297 85 F C 2.584 178.491 175.800 0.179 0.000 1.094 85 F CA 1.443 59.520 58.000 0.128 0.000 1.290 85 F CB -2.004 37.041 39.000 0.075 0.000 1.017 85 F HN -0.135 nan 8.300 nan 0.000 0.483 86 T N -0.792 113.954 114.554 0.319 0.000 2.777 86 T HA -0.151 4.200 4.350 0.001 0.000 0.266 86 T C 1.982 176.784 174.700 0.170 0.000 1.040 86 T CA 1.925 64.153 62.100 0.213 0.000 1.141 86 T CB -0.573 68.396 68.868 0.167 0.000 0.868 86 T HN 0.253 nan 8.240 nan 0.000 0.444 87 T N 2.062 116.712 114.554 0.161 0.000 2.643 87 T HA -0.076 4.274 4.350 0.001 0.000 0.264 87 T C 1.535 176.342 174.700 0.178 0.000 1.045 87 T CA 1.283 63.463 62.100 0.133 0.000 1.155 87 T CB -0.639 68.298 68.868 0.116 0.000 0.863 87 T HN 0.365 nan 8.240 nan 0.000 0.420 88 F N 2.508 122.524 119.950 0.109 0.000 2.043 88 F HA -0.235 4.292 4.527 0.001 0.000 0.297 88 F C 2.005 177.902 175.800 0.162 0.000 1.118 88 F CA 1.905 60.007 58.000 0.169 0.000 1.202 88 F CB -0.671 38.374 39.000 0.075 0.000 0.965 88 F HN 0.054 nan 8.300 nan 0.000 0.482 89 D N 0.347 120.828 120.400 0.135 0.000 2.133 89 D HA -0.198 4.443 4.640 0.001 0.000 0.192 89 D C 2.191 178.440 176.300 -0.085 0.000 1.001 89 D CA 1.593 55.594 54.000 0.002 0.000 0.844 89 D CB -0.238 40.650 40.800 0.147 0.000 0.944 89 D HN 0.289 nan 8.370 nan 0.000 0.447 90 K N -0.331 120.051 120.400 -0.031 0.000 2.217 90 K HA 0.046 4.367 4.320 0.001 0.000 0.202 90 K C 1.988 178.513 176.600 -0.125 0.000 1.051 90 K CA 0.403 56.658 56.287 -0.054 0.000 0.952 90 K CB 0.262 32.753 32.500 -0.015 0.000 0.736 90 K HN 0.289 nan 8.250 nan 0.000 0.453 91 L N -0.993 120.118 121.223 -0.186 0.000 2.537 91 L HA 0.071 4.411 4.340 0.001 0.000 0.224 91 L C 1.722 178.230 176.870 -0.603 0.000 1.065 91 L CA 0.371 54.994 54.840 -0.361 0.000 0.860 91 L CB 0.029 41.860 42.059 -0.381 0.000 1.086 91 L HN 0.197 nan 8.230 nan 0.000 0.482 92 H N -1.246 117.597 119.070 -0.378 0.000 3.058 92 H HA 0.254 4.811 4.556 0.001 0.000 0.258 92 H C 0.345 175.418 175.328 -0.426 0.000 1.015 92 H CA 0.045 55.843 56.048 -0.417 0.000 1.210 92 H CB 1.164 30.620 29.762 -0.511 0.000 1.481 92 H HN -0.062 nan 8.280 nan 0.000 0.492 93 V N 3.680 123.363 119.914 -0.385 0.000 2.479 93 V HA -0.004 4.117 4.120 0.001 0.000 0.281 93 V C 0.358 176.388 176.094 -0.107 0.000 1.031 93 V CA 0.299 62.465 62.300 -0.224 0.000 1.038 93 V CB 0.968 32.689 31.823 -0.169 0.000 0.981 93 V HN 0.278 nan 8.190 nan 0.000 0.478 94 Q N 2.358 122.126 119.800 -0.053 0.000 2.193 94 Q HA 0.452 4.792 4.340 0.001 0.000 0.246 94 Q C 0.544 176.537 176.000 -0.012 0.000 0.959 94 Q CA -0.597 55.188 55.803 -0.029 0.000 0.904 94 Q CB 1.435 30.166 28.738 -0.012 0.000 1.238 94 Q HN 0.887 nan 8.270 nan 0.000 0.469 95 T N -1.852 112.696 114.554 -0.009 0.000 2.748 95 T HA 0.144 4.494 4.350 0.001 0.000 0.304 95 T C 0.651 175.356 174.700 0.007 0.000 1.041 95 T CA -0.523 61.576 62.100 -0.001 0.000 1.033 95 T CB 0.505 69.371 68.868 -0.004 0.000 0.995 95 T HN 0.707 nan 8.240 nan 0.000 0.536 96 T N 0.000 114.560 114.554 0.010 0.000 3.816 96 T HA 0.000 4.350 4.350 0.001 0.000 0.228 96 T CA 0.000 62.108 62.100 0.013 0.000 1.349 96 T CB 0.000 68.876 68.868 0.013 0.000 0.612 96 T HN 0.000 nan 8.240 nan 0.000 0.658