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 3npp_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXXXX RFNPFIHQQD VYVQIDRDGR DATA SEQUENCE HLSPGGTEYT LDGYNASGKK EEVTFFAGKE LRKNAYLKVK AKGKYVETWE DATA SEQUENCE EVKFEDXPDS VQSKLK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.770 174.900 -0.217 0.000 0.946 0 G CA 0.000 45.011 45.100 -0.148 0.000 0.502 31 F N 1.541 121.467 119.950 -0.041 0.000 2.532 31 F HA 0.492 5.019 4.527 -0.001 0.000 0.321 31 F C 0.268 175.997 175.800 -0.119 0.000 1.089 31 F CA -0.876 57.084 58.000 -0.067 0.000 0.926 31 F CB 2.030 40.990 39.000 -0.066 0.000 1.168 31 F HN 0.556 nan 8.300 nan 0.000 0.459 32 N N 0.753 119.436 118.700 -0.027 0.000 2.321 32 N HA 0.650 5.390 4.740 -0.001 0.000 0.290 32 N C -2.669 172.621 175.510 -0.367 0.000 1.212 32 N CA -1.552 51.311 53.050 -0.311 0.000 0.767 32 N CB 1.855 40.110 38.487 -0.386 0.000 1.494 32 N HN 0.280 nan 8.380 nan 0.000 0.479 33 P HA 0.312 nan 4.420 nan 0.000 0.259 33 P C -1.147 176.018 177.300 -0.225 0.000 1.530 33 P CA -0.082 62.804 63.100 -0.356 0.000 1.022 33 P CB -0.194 31.338 31.700 -0.279 0.000 1.514 34 F N 1.716 121.696 119.950 0.050 0.000 2.425 34 F HA 0.258 4.785 4.527 -0.001 0.000 0.354 34 F C 0.791 176.631 175.800 0.067 0.000 1.162 34 F CA -1.620 56.406 58.000 0.044 0.000 1.250 34 F CB -0.075 38.942 39.000 0.029 0.000 1.579 34 F HN -0.176 nan 8.300 nan 0.000 0.589 35 I N 2.243 122.934 120.570 0.202 0.000 2.379 35 I HA 0.048 4.218 4.170 -0.001 0.000 0.290 35 I C 0.451 176.694 176.117 0.211 0.000 1.063 35 I CA -0.150 61.250 61.300 0.166 0.000 1.351 35 I CB 0.002 38.069 38.000 0.112 0.000 1.410 35 I HN 0.559 nan 8.210 nan 0.000 0.505 36 H N 6.670 125.795 119.070 0.092 0.000 2.597 36 H HA 0.279 4.835 4.556 -0.000 0.000 0.303 36 H C -0.336 175.030 175.328 0.064 0.000 1.057 36 H CA -0.630 55.463 56.048 0.075 0.000 1.261 36 H CB 1.134 30.940 29.762 0.074 0.000 1.397 36 H HN 0.654 nan 8.280 nan 0.000 0.461 37 Q N 4.542 124.448 119.800 0.178 0.000 2.243 37 Q HA 0.254 4.594 4.340 -0.001 0.000 0.252 37 Q C -1.107 174.846 176.000 -0.079 0.000 0.909 37 Q CA -0.557 55.260 55.803 0.023 0.000 0.922 37 Q CB 1.216 29.988 28.738 0.057 0.000 1.215 37 Q HN 0.713 nan 8.270 nan 0.000 0.427 38 Q N 2.119 121.831 119.800 -0.146 0.000 2.423 38 Q HA 0.416 4.755 4.340 -0.001 0.000 0.278 38 Q C -1.554 174.391 176.000 -0.092 0.000 1.097 38 Q CA -0.838 54.894 55.803 -0.119 0.000 0.809 38 Q CB 2.255 30.876 28.738 -0.195 0.000 1.391 38 Q HN 0.627 nan 8.270 nan 0.000 0.428 39 D N 1.561 121.919 120.400 -0.070 0.000 2.593 39 D HA 0.314 4.954 4.640 -0.001 0.000 0.251 39 D C -1.138 175.035 176.300 -0.211 0.000 1.140 39 D CA -0.228 53.662 54.000 -0.184 0.000 0.855 39 D CB 2.383 43.067 40.800 -0.192 0.000 1.267 39 D HN 0.130 nan 8.370 nan 0.000 0.532 40 V N 3.380 123.126 119.914 -0.280 0.000 2.370 40 V HA 0.249 4.369 4.120 -0.001 0.000 0.283 40 V C -0.681 175.251 176.094 -0.271 0.000 1.023 40 V CA -0.656 61.550 62.300 -0.157 0.000 0.857 40 V CB 0.607 32.367 31.823 -0.104 0.000 0.985 40 V HN 0.381 nan 8.190 nan 0.000 0.443 41 Y N 4.180 124.496 120.300 0.027 0.000 2.320 41 Y HA 0.644 5.194 4.550 -0.001 0.000 0.334 41 Y C 0.326 176.292 175.900 0.111 0.000 1.055 41 Y CA -0.573 57.562 58.100 0.058 0.000 1.143 41 Y CB 1.830 40.330 38.460 0.067 0.000 1.193 41 Y HN 0.553 nan 8.280 nan 0.000 0.477 42 V N 0.645 120.696 119.914 0.228 0.000 3.078 42 V HA 0.606 4.725 4.120 -0.001 0.000 0.311 42 V C -1.156 175.079 176.094 0.236 0.000 1.138 42 V CA -1.159 61.262 62.300 0.201 0.000 1.007 42 V CB 1.997 33.882 31.823 0.104 0.000 1.045 42 V HN 0.739 nan 8.190 nan 0.000 0.432 43 Q N 1.447 121.349 119.800 0.169 0.000 2.309 43 Q HA 0.539 4.879 4.340 -0.001 0.000 0.264 43 Q C -0.920 175.040 176.000 -0.066 0.000 1.008 43 Q CA -1.029 54.757 55.803 -0.029 0.000 0.853 43 Q CB 1.907 30.594 28.738 -0.085 0.000 1.314 43 Q HN 0.794 nan 8.270 nan 0.000 0.448 44 I N 5.050 125.524 120.570 -0.160 0.000 2.366 44 I HA -0.000 4.169 4.170 -0.001 0.000 0.302 44 I C 0.131 176.191 176.117 -0.095 0.000 1.194 44 I CA 0.398 61.601 61.300 -0.161 0.000 1.667 44 I CB -0.964 36.874 38.000 -0.269 0.000 1.501 44 I HN 0.634 nan 8.210 nan 0.000 0.776 45 D N 4.195 124.572 120.400 -0.038 0.000 2.440 45 D HA 0.113 4.753 4.640 -0.001 0.000 0.216 45 D C 0.513 176.819 176.300 0.010 0.000 1.150 45 D CA -0.168 53.822 54.000 -0.017 0.000 0.832 45 D CB 0.640 41.438 40.800 -0.004 0.000 0.992 45 D HN 0.291 nan 8.370 nan 0.000 0.502 46 R N 0.118 120.638 120.500 0.033 0.000 2.808 46 R HA 0.323 4.663 4.340 -0.001 0.000 0.272 46 R C -1.107 175.232 176.300 0.065 0.000 0.995 46 R CA -0.868 55.253 56.100 0.036 0.000 0.917 46 R CB 1.281 31.598 30.300 0.029 0.000 1.217 46 R HN -0.096 nan 8.270 nan 0.000 0.471 47 D N 0.769 121.178 120.400 0.014 0.000 2.443 47 D HA 0.130 4.770 4.640 -0.001 0.000 0.239 47 D C 0.605 176.840 176.300 -0.109 0.000 1.136 47 D CA 0.748 54.738 54.000 -0.016 0.000 0.879 47 D CB 0.820 41.592 40.800 -0.048 0.000 1.195 47 D HN 0.587 nan 8.370 nan 0.000 0.443 48 G N 1.124 109.769 108.800 -0.258 0.000 2.621 48 G HA2 0.393 4.353 3.960 -0.001 0.000 0.271 48 G HA3 0.393 4.353 3.960 -0.001 0.000 0.271 48 G C -0.384 174.264 174.900 -0.421 0.000 1.236 48 G CA -0.484 44.173 45.100 -0.738 0.000 0.958 48 G HN 0.418 nan 8.290 nan 0.000 0.512 49 R N -0.888 119.338 120.500 -0.457 0.000 2.532 49 R HA 0.268 4.607 4.340 -0.001 0.000 0.297 49 R C -0.980 175.208 176.300 -0.185 0.000 0.984 49 R CA -0.782 55.174 56.100 -0.240 0.000 0.884 49 R CB 1.120 31.299 30.300 -0.201 0.000 1.182 49 R HN 0.753 nan 8.270 nan 0.000 0.442 50 H N 2.722 121.703 119.070 -0.149 0.000 2.897 50 H HA 0.167 4.723 4.556 0.001 0.000 0.347 50 H C -1.077 174.231 175.328 -0.033 0.000 1.068 50 H CA 0.657 56.653 56.048 -0.087 0.000 1.426 50 H CB 0.700 30.428 29.762 -0.058 0.000 1.410 50 H HN 0.360 nan 8.280 nan 0.000 0.597 51 L N 4.547 125.420 121.223 -0.584 0.000 2.415 51 L HA 0.302 4.641 4.340 -0.001 0.000 0.268 51 L C -0.594 175.994 176.870 -0.469 0.000 0.984 51 L CA -0.330 54.321 54.840 -0.316 0.000 0.853 51 L CB 0.987 43.028 42.059 -0.030 0.000 1.215 51 L HN 0.770 nan 8.230 nan 0.000 0.419 52 S N 4.588 120.138 115.700 -0.250 0.000 2.564 52 S HA 0.612 5.081 4.470 -0.001 0.000 0.278 52 S C -2.267 172.292 174.600 -0.069 0.000 1.333 52 S CA -0.862 57.296 58.200 -0.070 0.000 1.048 52 S CB 0.197 63.449 63.200 0.086 0.000 0.900 52 S HN 0.583 nan 8.310 nan 0.000 0.505 53 P HA 0.436 nan 4.420 nan 0.000 0.293 53 P C 0.810 178.105 177.300 -0.008 0.000 1.300 53 P CA 0.062 63.167 63.100 0.009 0.000 0.792 53 P CB 0.602 32.311 31.700 0.014 0.000 0.925 54 G N 2.076 110.906 108.800 0.050 0.000 2.153 54 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.252 54 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.252 54 G C 0.421 175.332 174.900 0.019 0.000 0.994 54 G CA -0.058 45.090 45.100 0.080 0.000 0.698 54 G HN 0.939 nan 8.290 nan 0.000 0.521 55 G N -1.442 107.272 108.800 -0.143 0.000 2.441 55 G HA2 0.713 4.673 3.960 -0.001 0.000 0.334 55 G HA3 0.713 4.673 3.960 -0.001 0.000 0.334 55 G C -0.571 174.238 174.900 -0.152 0.000 1.161 55 G CA 0.218 45.270 45.100 -0.080 0.000 0.935 55 G HN 0.622 nan 8.290 nan 0.000 0.488 56 T N 0.663 115.190 114.554 -0.044 0.000 2.881 56 T HA 0.362 4.711 4.350 -0.001 0.000 0.291 56 T C -0.555 173.922 174.700 -0.372 0.000 0.990 56 T CA -0.463 61.517 62.100 -0.201 0.000 0.976 56 T CB 1.899 70.672 68.868 -0.159 0.000 0.970 56 T HN 0.587 nan 8.240 nan 0.000 0.438 57 E N 2.397 122.239 120.200 -0.596 0.000 2.266 57 E HA 0.458 4.808 4.350 -0.001 0.000 0.277 57 E C -1.362 174.552 176.600 -1.142 0.000 1.018 57 E CA -0.588 55.215 56.400 -0.995 0.000 0.840 57 E CB 0.774 29.969 29.700 -0.843 0.000 1.082 57 E HN 0.564 nan 8.360 nan 0.000 0.395 58 Y N 1.210 120.922 120.300 -0.980 0.000 2.425 58 Y HA 0.319 4.868 4.550 -0.001 0.000 0.344 58 Y C -0.347 175.143 175.900 -0.683 0.000 0.969 58 Y CA -0.813 56.803 58.100 -0.807 0.000 1.052 58 Y CB 2.596 40.448 38.460 -1.013 0.000 1.215 58 Y HN 0.312 nan 8.280 nan 0.000 0.451 59 T N 5.325 119.738 114.554 -0.235 0.000 2.864 59 T HA 0.656 5.005 4.350 -0.001 0.000 0.310 59 T C -0.744 173.943 174.700 -0.023 0.000 1.040 59 T CA -0.511 61.518 62.100 -0.120 0.000 0.977 59 T CB 0.047 68.845 68.868 -0.117 0.000 0.976 59 T HN 0.369 nan 8.240 nan 0.000 0.459 60 L N 2.176 123.429 121.223 0.050 0.000 2.371 60 L HA 0.587 4.926 4.340 -0.001 0.000 0.262 60 L C -0.543 176.354 176.870 0.045 0.000 1.006 60 L CA -1.322 53.560 54.840 0.070 0.000 0.818 60 L CB 2.099 44.241 42.059 0.139 0.000 1.354 60 L HN 0.398 nan 8.230 nan 0.000 0.415 61 D N 0.989 121.399 120.400 0.017 0.000 2.302 61 D HA 0.577 5.217 4.640 -0.001 0.000 0.248 61 D C 0.092 176.357 176.300 -0.057 0.000 1.094 61 D CA 0.249 54.221 54.000 -0.046 0.000 0.897 61 D CB 2.040 42.808 40.800 -0.053 0.000 1.200 61 D HN 0.704 nan 8.370 nan 0.000 0.429 62 G N 0.255 108.936 108.800 -0.199 0.000 2.749 62 G HA2 0.560 4.520 3.960 -0.001 0.000 0.300 62 G HA3 0.560 4.520 3.960 -0.001 0.000 0.300 62 G C -1.920 172.686 174.900 -0.489 0.000 1.352 62 G CA -0.593 44.421 45.100 -0.143 0.000 0.789 62 G HN 0.331 nan 8.290 nan 0.000 0.509 63 Y N 0.491 120.864 120.300 0.122 0.000 2.457 63 Y HA 0.417 4.967 4.550 -0.001 0.000 0.343 63 Y C 0.462 176.461 175.900 0.166 0.000 0.994 63 Y CA -1.116 57.052 58.100 0.113 0.000 1.031 63 Y CB 2.137 40.647 38.460 0.082 0.000 1.246 63 Y HN 0.755 nan 8.280 nan 0.000 0.449 64 N N 0.977 119.814 118.700 0.230 0.000 2.322 64 N HA 0.245 4.984 4.740 -0.001 0.000 0.270 64 N C 0.936 176.600 175.510 0.258 0.000 1.286 64 N CA 0.169 53.345 53.050 0.209 0.000 0.948 64 N CB 0.400 38.952 38.487 0.109 0.000 1.164 64 N HN 0.704 nan 8.380 nan 0.000 0.551 65 A N -0.509 122.451 122.820 0.232 0.000 2.015 65 A HA -0.085 4.235 4.320 -0.001 0.000 0.219 65 A C 1.634 179.268 177.584 0.084 0.000 1.163 65 A CA 1.641 53.787 52.037 0.181 0.000 0.646 65 A CB -1.030 18.074 19.000 0.173 0.000 0.806 65 A HN 0.766 nan 8.150 nan 0.000 0.448 66 S N -1.491 114.266 115.700 0.095 0.000 2.660 66 S HA 0.411 4.881 4.470 -0.001 0.000 0.227 66 S C 1.253 175.895 174.600 0.071 0.000 0.948 66 S CA 0.608 58.848 58.200 0.066 0.000 0.948 66 S CB -0.274 62.968 63.200 0.071 0.000 0.779 66 S HN 1.745 nan 8.310 nan 0.000 0.487 67 G N 1.595 110.455 108.800 0.100 0.000 2.148 67 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.254 67 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.254 67 G C -0.028 175.020 174.900 0.246 0.000 0.981 67 G CA 0.389 45.568 45.100 0.131 0.000 0.670 67 G HN 0.667 nan 8.290 nan 0.000 0.528 68 K N 0.633 121.155 120.400 0.203 0.000 2.298 68 K HA 0.432 4.752 4.320 -0.001 0.000 0.280 68 K C 0.761 177.451 176.600 0.150 0.000 1.032 68 K CA -0.566 55.822 56.287 0.170 0.000 0.958 68 K CB 0.388 32.950 32.500 0.104 0.000 0.978 68 K HN 0.180 nan 8.250 nan 0.000 0.472 69 K N 3.050 123.494 120.400 0.074 0.000 2.401 69 K HA 0.019 4.339 4.320 -0.001 0.000 0.278 69 K C -0.728 175.766 176.600 -0.177 0.000 1.018 69 K CA 0.163 56.303 56.287 -0.245 0.000 0.981 69 K CB 0.554 32.964 32.500 -0.149 0.000 0.933 69 K HN 0.532 nan 8.250 nan 0.000 0.477 70 E N 2.618 122.665 120.200 -0.255 0.000 2.393 70 E HA 0.169 4.519 4.350 -0.001 0.000 0.273 70 E C -1.321 175.210 176.600 -0.116 0.000 0.918 70 E CA -0.755 55.569 56.400 -0.126 0.000 0.773 70 E CB 1.865 31.517 29.700 -0.080 0.000 1.275 70 E HN 0.604 nan 8.360 nan 0.000 0.451 71 E N 1.089 121.256 120.200 -0.055 0.000 2.171 71 E HA 0.482 4.832 4.350 -0.001 0.000 0.271 71 E C -1.554 175.051 176.600 0.007 0.000 0.916 71 E CA -0.700 55.685 56.400 -0.025 0.000 0.774 71 E CB 2.086 31.776 29.700 -0.017 0.000 1.128 71 E HN 0.178 nan 8.360 nan 0.000 0.403 72 V N 3.945 123.886 119.914 0.045 0.000 2.588 72 V HA 0.450 4.570 4.120 -0.001 0.000 0.304 72 V C -1.006 175.181 176.094 0.156 0.000 1.042 72 V CA -0.228 62.133 62.300 0.101 0.000 0.877 72 V CB 2.185 34.066 31.823 0.096 0.000 0.996 72 V HN 0.745 nan 8.190 nan 0.000 0.425 73 T N 8.430 123.053 114.554 0.114 0.000 2.771 73 T HA 0.749 5.098 4.350 -0.001 0.000 0.281 73 T C -0.791 173.971 174.700 0.104 0.000 0.982 73 T CA -0.028 62.073 62.100 0.002 0.000 0.978 73 T CB 0.576 69.421 68.868 -0.040 0.000 0.930 73 T HN 0.723 nan 8.240 nan 0.000 0.447 74 F N 1.012 120.846 119.950 -0.193 0.000 2.685 74 F HA 0.870 5.397 4.527 -0.000 0.000 0.315 74 F C -2.149 173.467 175.800 -0.306 0.000 1.126 74 F CA -2.114 55.830 58.000 -0.094 0.000 0.950 74 F CB 1.052 40.048 39.000 -0.006 0.000 1.360 74 F HN 0.329 nan 8.300 nan 0.000 0.469 75 F N 1.258 121.295 119.950 0.144 0.000 2.551 75 F HA 0.848 5.375 4.527 -0.001 0.000 0.316 75 F C 0.061 175.921 175.800 0.099 0.000 1.089 75 F CA -0.924 57.084 58.000 0.013 0.000 0.915 75 F CB 2.151 41.153 39.000 0.004 0.000 1.186 75 F HN 0.909 nan 8.300 nan 0.000 0.456 76 A N 0.737 123.635 122.820 0.131 0.000 2.380 76 A HA 0.643 4.963 4.320 -0.001 0.000 0.315 76 A C 0.781 178.460 177.584 0.157 0.000 1.101 76 A CA -0.246 51.811 52.037 0.034 0.000 0.771 76 A CB 1.117 19.820 19.000 -0.495 0.000 1.287 76 A HN 0.986 nan 8.150 nan 0.000 0.436 77 G N 0.069 109.023 108.800 0.257 0.000 2.848 77 G HA2 0.287 4.247 3.960 -0.001 0.000 0.208 77 G HA3 0.287 4.247 3.960 -0.001 0.000 0.208 77 G C 0.433 175.426 174.900 0.155 0.000 1.152 77 G CA 0.760 45.975 45.100 0.192 0.000 0.789 77 G HN 0.891 nan 8.290 nan 0.000 0.531 78 K N -0.465 120.015 120.400 0.133 0.000 2.533 78 K HA 0.444 4.764 4.320 -0.001 0.000 0.272 78 K C -1.281 175.361 176.600 0.068 0.000 0.985 78 K CA -0.933 55.416 56.287 0.104 0.000 0.876 78 K CB 1.587 34.161 32.500 0.123 0.000 1.452 78 K HN -0.030 nan 8.250 nan 0.000 0.439 79 E N 1.617 121.863 120.200 0.076 0.000 2.324 79 E HA 0.143 4.492 4.350 -0.001 0.000 0.271 79 E C -0.432 176.204 176.600 0.060 0.000 1.028 79 E CA -0.271 56.184 56.400 0.092 0.000 0.890 79 E CB 0.684 30.427 29.700 0.071 0.000 1.004 79 E HN 0.260 nan 8.360 nan 0.000 0.431 80 L N 2.692 123.947 121.223 0.053 0.000 2.421 80 L HA 0.359 4.699 4.340 -0.001 0.000 0.263 80 L C 0.766 177.610 176.870 -0.043 0.000 1.122 80 L CA -0.654 54.132 54.840 -0.090 0.000 0.804 80 L CB 0.681 42.535 42.059 -0.343 0.000 1.150 80 L HN 0.414 nan 8.230 nan 0.000 0.457 81 R N 1.294 121.767 120.500 -0.045 0.000 2.401 81 R HA 0.027 4.366 4.340 -0.001 0.000 0.299 81 R C -0.196 176.069 176.300 -0.058 0.000 1.064 81 R CA -0.274 55.811 56.100 -0.026 0.000 1.000 81 R CB 0.758 31.054 30.300 -0.006 0.000 0.973 81 R HN 0.376 nan 8.270 nan 0.000 0.438 82 K N 4.277 124.654 120.400 -0.039 0.000 2.511 82 K HA -0.081 4.239 4.320 -0.001 0.000 0.280 82 K C 0.114 176.660 176.600 -0.090 0.000 1.008 82 K CA 0.842 57.097 56.287 -0.054 0.000 1.050 82 K CB -0.124 32.359 32.500 -0.029 0.000 0.889 82 K HN 0.994 nan 8.250 nan 0.000 0.484 83 N N -0.953 117.664 118.700 -0.139 0.000 2.909 83 N HA -0.189 4.551 4.740 -0.001 0.000 0.242 83 N C -0.076 175.222 175.510 -0.353 0.000 0.975 83 N CA 1.301 54.211 53.050 -0.232 0.000 0.921 83 N CB -2.089 36.301 38.487 -0.161 0.000 1.112 83 N HN 0.925 nan 8.380 nan 0.000 0.581 84 A N -0.136 122.544 122.820 -0.232 0.000 2.466 84 A HA 0.380 4.700 4.320 -0.001 0.000 0.238 84 A C -0.096 177.322 177.584 -0.277 0.000 1.074 84 A CA 0.245 52.179 52.037 -0.171 0.000 0.774 84 A CB 0.062 19.027 19.000 -0.059 0.000 1.015 84 A HN 0.205 nan 8.150 nan 0.000 0.498 85 Y N 0.400 120.752 120.300 0.086 0.000 2.342 85 Y HA 0.563 5.112 4.550 -0.000 0.000 0.334 85 Y C -0.038 175.919 175.900 0.094 0.000 1.067 85 Y CA -0.385 57.782 58.100 0.112 0.000 1.128 85 Y CB 1.410 39.971 38.460 0.168 0.000 1.200 85 Y HN 0.502 nan 8.280 nan 0.000 0.464 86 L N 3.336 124.680 121.223 0.201 0.000 2.370 86 L HA 0.496 4.835 4.340 -0.001 0.000 0.266 86 L C -0.721 176.141 176.870 -0.013 0.000 1.002 86 L CA -1.016 53.871 54.840 0.079 0.000 0.818 86 L CB 2.112 44.134 42.059 -0.060 0.000 1.325 86 L HN 0.516 nan 8.230 nan 0.000 0.418 87 K N 2.423 122.756 120.400 -0.112 0.000 2.265 87 K HA 0.674 4.994 4.320 -0.001 0.000 0.267 87 K C -1.662 174.739 176.600 -0.331 0.000 0.994 87 K CA -0.520 55.530 56.287 -0.394 0.000 0.860 87 K CB 1.280 33.541 32.500 -0.398 0.000 1.099 87 K HN 0.410 nan 8.250 nan 0.000 0.448 88 V N 5.084 124.755 119.914 -0.403 0.000 2.357 88 V HA 0.266 4.386 4.120 -0.001 0.000 0.284 88 V C -0.192 175.744 176.094 -0.263 0.000 1.018 88 V CA -0.825 61.269 62.300 -0.344 0.000 0.841 88 V CB 1.190 32.731 31.823 -0.470 0.000 0.991 88 V HN 0.720 nan 8.190 nan 0.000 0.437 89 K N 3.702 123.984 120.400 -0.197 0.000 2.201 89 K HA 0.780 5.099 4.320 -0.001 0.000 0.278 89 K C -0.359 176.161 176.600 -0.133 0.000 1.027 89 K CA -0.249 55.944 56.287 -0.155 0.000 0.909 89 K CB 1.338 33.764 32.500 -0.125 0.000 1.062 89 K HN 0.840 nan 8.250 nan 0.000 0.465 90 A N 3.815 126.570 122.820 -0.109 0.000 2.413 90 A HA 0.595 4.914 4.320 -0.001 0.000 0.307 90 A C -1.445 176.115 177.584 -0.040 0.000 1.087 90 A CA -0.951 51.036 52.037 -0.085 0.000 0.750 90 A CB 1.344 20.295 19.000 -0.081 0.000 1.296 90 A HN 0.603 nan 8.150 nan 0.000 0.423 91 K N 1.160 121.580 120.400 0.034 0.000 2.358 91 K HA 0.597 4.916 4.320 -0.001 0.000 0.260 91 K C 0.802 177.461 176.600 0.098 0.000 0.956 91 K CA 0.291 56.624 56.287 0.075 0.000 0.834 91 K CB 1.174 33.757 32.500 0.139 0.000 1.102 91 K HN 1.688 nan 8.250 nan 0.000 0.431 92 G N 2.559 111.386 108.800 0.045 0.000 2.622 92 G HA2 -0.448 3.512 3.960 -0.001 0.000 0.307 92 G HA3 -0.448 3.512 3.960 -0.001 0.000 0.307 92 G C 0.522 175.438 174.900 0.025 0.000 1.226 92 G CA 1.002 46.132 45.100 0.050 0.000 0.997 92 G HN 0.535 nan 8.290 nan 0.000 0.551 93 K N -0.473 119.974 120.400 0.078 0.000 2.387 93 K HA 0.429 4.749 4.320 -0.001 0.000 0.198 93 K C 0.429 177.114 176.600 0.142 0.000 1.022 93 K CA 0.776 57.110 56.287 0.079 0.000 1.128 93 K CB -0.093 32.451 32.500 0.074 0.000 0.853 93 K HN 1.389 nan 8.250 nan 0.000 0.523 94 Y N 1.197 121.508 120.300 0.018 0.000 2.353 94 Y HA 0.505 5.055 4.550 -0.001 0.000 0.340 94 Y C -0.285 175.636 175.900 0.035 0.000 0.972 94 Y CA -1.850 56.272 58.100 0.037 0.000 1.157 94 Y CB 1.221 39.704 38.460 0.038 0.000 1.157 94 Y HN -0.052 nan 8.280 nan 0.000 0.495 95 V N 7.753 127.492 119.914 -0.293 0.000 2.572 95 V HA 0.030 4.149 4.120 -0.001 0.000 0.291 95 V C 0.568 176.286 176.094 -0.626 0.000 1.039 95 V CA 0.475 62.583 62.300 -0.321 0.000 1.055 95 V CB 1.085 32.846 31.823 -0.105 0.000 0.969 95 V HN 0.941 nan 8.190 nan 0.000 0.482 96 E N 1.981 121.960 120.200 -0.369 0.000 2.306 96 E HA 0.128 4.478 4.350 -0.001 0.000 0.201 96 E C 0.503 177.033 176.600 -0.117 0.000 0.874 96 E CA 0.769 56.997 56.400 -0.286 0.000 0.972 96 E CB 1.068 30.678 29.700 -0.150 0.000 0.957 96 E HN 0.849 nan 8.360 nan 0.000 0.492 97 T N -1.401 113.102 114.554 -0.086 0.000 2.868 97 T HA 0.430 4.780 4.350 -0.001 0.000 0.306 97 T C -1.379 173.311 174.700 -0.016 0.000 1.224 97 T CA -1.131 60.933 62.100 -0.060 0.000 1.012 97 T CB 1.630 70.420 68.868 -0.130 0.000 1.221 97 T HN 0.267 nan 8.240 nan 0.000 0.499 98 W N 1.429 122.659 121.300 -0.118 0.000 2.706 98 W HA 0.848 5.507 4.660 -0.001 0.000 0.346 98 W C -1.212 175.235 176.519 -0.121 0.000 1.071 98 W CA -0.981 56.251 57.345 -0.190 0.000 1.206 98 W CB 1.311 30.671 29.460 -0.165 0.000 1.413 98 W HN 1.091 nan 8.180 nan 0.000 0.542 99 E N 1.580 121.809 120.200 0.048 0.000 2.321 99 E HA 0.113 4.463 4.350 -0.001 0.000 0.281 99 E C -1.472 175.213 176.600 0.141 0.000 0.910 99 E CA -0.451 55.895 56.400 -0.090 0.000 0.770 99 E CB 2.606 32.220 29.700 -0.143 0.000 1.225 99 E HN 0.572 nan 8.360 nan 0.000 0.417 100 E N 3.188 123.510 120.200 0.204 0.000 2.360 100 E HA 0.295 4.644 4.350 -0.001 0.000 0.269 100 E C -0.510 176.176 176.600 0.143 0.000 1.022 100 E CA -0.454 56.079 56.400 0.222 0.000 0.887 100 E CB 1.018 30.864 29.700 0.243 0.000 0.990 100 E HN 0.355 nan 8.360 nan 0.000 0.426 101 V N 1.053 121.073 119.914 0.177 0.000 3.126 101 V HA 0.605 4.725 4.120 -0.001 0.000 0.314 101 V C -0.867 175.344 176.094 0.195 0.000 1.138 101 V CA -1.193 61.203 62.300 0.161 0.000 1.034 101 V CB 1.942 33.873 31.823 0.179 0.000 1.075 101 V HN 0.470 nan 8.190 nan 0.000 0.442 102 K N 0.838 121.317 120.400 0.132 0.000 2.098 102 K HA 0.419 4.739 4.320 -0.001 0.000 0.258 102 K C 0.317 176.932 176.600 0.025 0.000 0.973 102 K CA -0.618 55.751 56.287 0.137 0.000 0.898 102 K CB 1.620 34.183 32.500 0.104 0.000 1.057 102 K HN 0.837 nan 8.250 nan 0.000 0.447 103 F N 3.097 122.911 119.950 -0.226 0.000 2.091 103 F HA -0.254 4.273 4.527 -0.001 0.000 0.299 103 F C 2.081 177.715 175.800 -0.278 0.000 1.103 103 F CA 2.040 59.732 58.000 -0.513 0.000 1.228 103 F CB 0.203 38.861 39.000 -0.570 0.000 0.984 103 F HN 0.693 nan 8.300 nan 0.000 0.477 104 E N 0.053 120.246 120.200 -0.012 0.000 2.409 104 E HA -0.124 4.226 4.350 -0.001 0.000 0.198 104 E C -0.071 176.438 176.600 -0.152 0.000 1.024 104 E CA 0.849 57.209 56.400 -0.067 0.000 0.861 104 E CB -0.766 28.962 29.700 0.047 0.000 0.788 104 E HN 0.424 nan 8.360 nan 0.000 0.521 108 D N -0.448 119.802 120.400 -0.249 0.000 2.104 108 D HA -0.120 4.520 4.640 -0.001 0.000 0.194 108 D C 1.474 177.645 176.300 -0.215 0.000 0.994 108 D CA 1.866 55.735 54.000 -0.219 0.000 0.830 108 D CB -0.098 40.616 40.800 -0.143 0.000 0.959 108 D HN 0.270 nan 8.370 nan 0.000 0.452 109 S N -0.531 115.060 115.700 -0.182 0.000 2.423 109 S HA -0.067 4.402 4.470 -0.001 0.000 0.231 109 S C 2.202 176.657 174.600 -0.241 0.000 1.014 109 S CA 0.259 58.356 58.200 -0.172 0.000 0.965 109 S CB 0.014 63.144 63.200 -0.117 0.000 0.785 109 S HN 0.088 nan 8.310 nan 0.000 0.495 110 V N 1.976 121.726 119.914 -0.274 0.000 2.358 110 V HA -0.195 3.924 4.120 -0.001 0.000 0.246 110 V C 2.454 178.342 176.094 -0.344 0.000 1.047 110 V CA 1.514 63.631 62.300 -0.305 0.000 1.035 110 V CB -0.741 30.887 31.823 -0.326 0.000 0.658 110 V HN 0.478 nan 8.190 nan 0.000 0.452 111 Q N 0.018 119.543 119.800 -0.458 0.000 2.077 111 Q HA -0.219 4.120 4.340 -0.001 0.000 0.206 111 Q C 2.502 178.417 176.000 -0.142 0.000 0.989 111 Q CA 2.098 57.547 55.803 -0.589 0.000 0.853 111 Q CB -0.351 27.923 28.738 -0.774 0.000 0.907 111 Q HN 0.588 nan 8.270 nan 0.000 0.418 112 S N 0.665 116.278 115.700 -0.146 0.000 2.383 112 S HA -0.148 4.322 4.470 -0.001 0.000 0.229 112 S C 1.728 176.268 174.600 -0.101 0.000 1.030 112 S CA 1.338 59.491 58.200 -0.078 0.000 1.002 112 S CB -0.054 63.085 63.200 -0.101 0.000 0.829 112 S HN 0.261 nan 8.310 nan 0.000 0.467 113 K N 0.476 120.732 120.400 -0.240 0.000 2.186 113 K HA 0.227 4.547 4.320 -0.001 0.000 0.202 113 K C 1.582 178.084 176.600 -0.163 0.000 1.052 113 K CA 0.561 56.627 56.287 -0.367 0.000 0.965 113 K CB 0.001 31.877 32.500 -1.041 0.000 0.746 113 K HN 0.250 nan 8.250 nan 0.000 0.457 114 L N 1.495 122.702 121.223 -0.027 0.000 2.529 114 L HA 0.058 4.397 4.340 -0.001 0.000 0.223 114 L C 0.843 177.904 176.870 0.318 0.000 1.113 114 L CA -0.158 54.812 54.840 0.218 0.000 0.861 114 L CB -0.145 42.102 42.059 0.314 0.000 1.012 114 L HN 0.161 nan 8.230 nan 0.000 0.461 115 K N 0.000 120.574 120.400 0.291 0.000 2.780 115 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 115 K CA 0.000 56.392 56.287 0.175 0.000 0.838 115 K CB 0.000 32.588 32.500 0.147 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543