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 1reu_1_A DATA FIRST_RESID 12 DATA SEQUENCE SScKRHPLYV DFSDVGWNDW IVAPPGYHAF YcHGEcPFPP ADHLNSTNHA DATA SEQUENCE IVQTLVNSVN SKIPKACcVP TELSAISMLY LDENEKVVLK NYQDMVVEGc DATA SEQUENCE GcR 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.641 174.600 0.069 0.000 1.055 12 S CA 0.000 58.247 58.200 0.078 0.000 1.107 12 S CB 0.000 63.266 63.200 0.110 0.000 0.593 13 S N 0.848 116.582 115.700 0.057 0.000 2.641 13 S HA 0.482 4.951 4.470 -0.001 0.000 0.261 13 S C 0.800 175.433 174.600 0.054 0.000 1.257 13 S CA -0.608 57.617 58.200 0.042 0.000 0.983 13 S CB 0.736 63.954 63.200 0.030 0.000 0.990 13 S HN 0.863 nan 8.310 nan 0.000 0.572 14 c N 2.111 120.731 118.600 0.034 0.000 2.657 14 c HA 0.493 5.063 4.570 -0.001 0.000 0.404 14 c C 0.110 174.221 174.090 0.035 0.000 1.369 14 c CA 0.002 56.353 56.329 0.036 0.000 1.665 14 c CB -2.217 40.303 42.510 0.017 0.000 2.453 14 c HN 0.844 nan 8.230 nan 0.000 0.599 15 K N 3.589 124.022 120.400 0.055 0.000 2.499 15 K HA 0.430 4.749 4.320 -0.001 0.000 0.277 15 K C -1.041 175.506 176.600 -0.089 0.000 1.025 15 K CA -0.879 55.382 56.287 -0.044 0.000 0.900 15 K CB 1.488 33.914 32.500 -0.123 0.000 1.494 15 K HN 0.658 nan 8.250 nan 0.000 0.442 16 R N 1.222 121.612 120.500 -0.182 0.000 2.410 16 R HA 0.264 4.603 4.340 -0.001 0.000 0.288 16 R C -1.011 175.068 176.300 -0.369 0.000 1.051 16 R CA -0.133 55.870 56.100 -0.162 0.000 1.021 16 R CB 0.521 30.743 30.300 -0.130 0.000 1.032 16 R HN 0.575 nan 8.270 nan 0.000 0.481 17 H N 2.949 121.905 119.070 -0.190 0.000 2.690 17 H HA 0.376 4.931 4.556 -0.001 0.000 0.368 17 H C -2.320 173.063 175.328 0.093 0.000 1.150 17 H CA -2.003 53.926 56.048 -0.199 0.000 1.174 17 H CB 1.904 31.246 29.762 -0.701 0.000 1.684 17 H HN 0.527 nan 8.280 nan 0.000 0.538 18 P HA 0.154 nan 4.420 nan 0.000 0.271 18 P C -1.230 176.133 177.300 0.105 0.000 1.218 18 P CA -0.233 62.910 63.100 0.072 0.000 0.780 18 P CB 0.637 32.371 31.700 0.057 0.000 0.901 19 L N 4.048 125.178 121.223 -0.156 0.000 2.751 19 L HA 0.423 4.762 4.340 -0.001 0.000 0.261 19 L C -2.210 174.446 176.870 -0.357 0.000 0.927 19 L CA -0.661 54.103 54.840 -0.128 0.000 0.968 19 L CB 0.972 43.051 42.059 0.033 0.000 1.432 19 L HN 0.242 nan 8.230 nan 0.000 0.439 20 Y N 4.889 124.913 120.300 -0.460 0.000 2.335 20 Y HA 0.775 5.325 4.550 -0.001 0.000 0.338 20 Y C -0.919 174.684 175.900 -0.494 0.000 0.977 20 Y CA -0.602 57.135 58.100 -0.605 0.000 1.114 20 Y CB 1.665 39.751 38.460 -0.624 0.000 1.182 20 Y HN 0.432 nan 8.280 nan 0.000 0.463 21 V N 5.752 125.090 119.914 -0.960 0.000 2.427 21 V HA 0.209 4.328 4.120 -0.001 0.000 0.286 21 V C -0.850 174.810 176.094 -0.723 0.000 1.034 21 V CA -0.752 61.127 62.300 -0.702 0.000 0.893 21 V CB 1.576 32.973 31.823 -0.711 0.000 0.982 21 V HN 0.760 nan 8.190 nan 0.000 0.452 22 D N 2.589 122.775 120.400 -0.355 0.000 2.392 22 D HA 0.414 5.053 4.640 -0.001 0.000 0.228 22 D C 0.551 176.739 176.300 -0.188 0.000 1.074 22 D CA -0.436 53.450 54.000 -0.191 0.000 0.838 22 D CB 0.855 41.656 40.800 0.001 0.000 1.067 22 D HN 0.351 nan 8.370 nan 0.000 0.511 23 F N 1.602 121.580 119.950 0.047 0.000 2.346 23 F HA -0.143 4.383 4.527 -0.001 0.000 0.301 23 F C 2.346 178.199 175.800 0.089 0.000 1.070 23 F CA 0.518 58.572 58.000 0.090 0.000 1.407 23 F CB -0.451 38.607 39.000 0.096 0.000 1.072 23 F HN 0.341 nan 8.300 nan 0.000 0.543 24 S N -0.267 115.543 115.700 0.184 0.000 2.345 24 S HA -0.158 4.311 4.470 -0.001 0.000 0.219 24 S C 1.702 176.349 174.600 0.078 0.000 1.031 24 S CA 1.233 59.512 58.200 0.131 0.000 0.984 24 S CB -0.369 62.884 63.200 0.088 0.000 0.874 24 S HN 0.329 nan 8.310 nan 0.000 0.451 25 D N 1.636 122.049 120.400 0.022 0.000 2.149 25 D HA -0.116 4.523 4.640 -0.001 0.000 0.194 25 D C 1.947 178.225 176.300 -0.037 0.000 1.001 25 D CA 1.581 55.569 54.000 -0.020 0.000 0.849 25 D CB -0.552 40.212 40.800 -0.061 0.000 0.939 25 D HN 0.486 nan 8.370 nan 0.000 0.449 26 V N -2.819 117.060 119.914 -0.060 0.000 3.623 26 V HA 0.393 4.513 4.120 -0.001 0.000 0.271 26 V C 1.332 177.409 176.094 -0.028 0.000 1.248 26 V CA 0.493 62.704 62.300 -0.149 0.000 1.156 26 V CB -0.432 31.157 31.823 -0.391 0.000 0.870 26 V HN 0.208 nan 8.190 nan 0.000 0.453 27 G N -0.591 108.280 108.800 0.118 0.000 2.295 27 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.287 27 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.287 27 G C -0.076 175.122 174.900 0.495 0.000 1.055 27 G CA 0.590 45.830 45.100 0.234 0.000 0.922 27 G HN 0.618 nan 8.290 nan 0.000 0.503 28 W N 0.074 121.524 121.300 0.249 0.000 3.127 28 W HA 0.191 4.851 4.660 -0.001 0.000 0.344 28 W C 1.851 178.353 176.519 -0.030 0.000 1.151 28 W CA -0.043 57.487 57.345 0.308 0.000 1.765 28 W CB -0.544 29.122 29.460 0.343 0.000 1.085 28 W HN 0.679 nan 8.180 nan 0.000 0.596 29 N N 0.514 119.365 118.700 0.252 0.000 2.550 29 N HA -0.132 4.608 4.740 -0.001 0.000 0.186 29 N C 0.971 176.518 175.510 0.061 0.000 1.110 29 N CA 1.079 54.180 53.050 0.084 0.000 0.912 29 N CB -0.406 38.164 38.487 0.139 0.000 0.968 29 N HN 0.105 nan 8.380 nan 0.000 0.448 30 D N 0.664 121.169 120.400 0.175 0.000 2.347 30 D HA -0.135 4.505 4.640 -0.001 0.000 0.213 30 D C 1.098 177.537 176.300 0.231 0.000 0.985 30 D CA 0.226 54.341 54.000 0.191 0.000 0.879 30 D CB -0.357 40.580 40.800 0.229 0.000 0.919 30 D HN 0.750 nan 8.370 nan 0.000 0.526 31 W N 0.244 121.532 121.300 -0.021 0.000 2.199 31 W HA 0.380 5.040 4.660 -0.000 0.000 0.264 31 W C -0.439 176.045 176.519 -0.059 0.000 0.923 31 W CA -0.538 56.781 57.345 -0.043 0.000 1.221 31 W CB -0.055 29.351 29.460 -0.089 0.000 0.974 31 W HN -0.269 nan 8.180 nan 0.000 0.562 32 I N 2.686 122.735 120.570 -0.868 0.000 2.347 32 I HA 0.077 4.246 4.170 -0.001 0.000 0.283 32 I C 1.476 177.345 176.117 -0.414 0.000 1.058 32 I CA -0.512 60.249 61.300 -0.898 0.000 1.202 32 I CB 1.679 38.822 38.000 -1.430 0.000 1.386 32 I HN -0.367 nan 8.210 nan 0.000 0.475 33 V N 5.263 125.041 119.914 -0.228 0.000 2.252 33 V HA -0.221 3.898 4.120 -0.001 0.000 0.249 33 V C 1.076 177.112 176.094 -0.097 0.000 1.056 33 V CA 2.000 64.231 62.300 -0.115 0.000 1.022 33 V CB -0.569 31.210 31.823 -0.073 0.000 0.641 33 V HN 0.851 nan 8.190 nan 0.000 0.445 34 A N -1.294 121.454 122.820 -0.122 0.000 2.604 34 A HA 0.723 5.042 4.320 -0.001 0.000 0.295 34 A C -2.944 174.583 177.584 -0.094 0.000 1.067 34 A CA -1.174 50.829 52.037 -0.058 0.000 0.683 34 A CB 1.385 20.378 19.000 -0.012 0.000 1.281 34 A HN 0.087 nan 8.150 nan 0.000 0.407 35 P HA 0.295 nan 4.420 nan 0.000 0.286 35 P C -2.029 175.407 177.300 0.227 0.000 1.293 35 P CA -0.792 62.383 63.100 0.125 0.000 0.770 35 P CB 0.491 32.298 31.700 0.179 0.000 1.206 36 P HA 0.069 nan 4.420 nan 0.000 0.221 36 P C 0.766 178.296 177.300 0.382 0.000 1.155 36 P CA 1.212 64.481 63.100 0.282 0.000 0.812 36 P CB 0.112 31.926 31.700 0.190 0.000 0.801 37 G N -1.256 107.674 108.800 0.217 0.000 2.489 37 G HA2 0.522 4.482 3.960 -0.001 0.000 0.305 37 G HA3 0.522 4.482 3.960 -0.001 0.000 0.305 37 G C -2.126 172.633 174.900 -0.235 0.000 1.311 37 G CA -0.559 44.327 45.100 -0.357 0.000 0.813 37 G HN 0.208 nan 8.290 nan 0.000 0.480 38 Y N -2.084 117.610 120.300 -1.010 0.000 2.750 38 Y HA 0.704 5.253 4.550 -0.001 0.000 0.335 38 Y C -1.514 173.918 175.900 -0.781 0.000 1.252 38 Y CA -1.790 55.946 58.100 -0.607 0.000 1.064 38 Y CB 0.489 38.864 38.460 -0.141 0.000 1.321 38 Y HN 0.578 nan 8.280 nan 0.000 0.451 39 H N 1.518 120.275 119.070 -0.520 0.000 2.969 39 H HA 0.655 5.211 4.556 -0.001 0.000 0.269 39 H C 0.547 175.571 175.328 -0.506 0.000 1.223 39 H CA 0.341 56.059 56.048 -0.550 0.000 1.400 39 H CB 1.298 30.883 29.762 -0.294 0.000 1.500 39 H HN 0.867 nan 8.280 nan 0.000 0.486 40 A N 3.630 125.998 122.820 -0.755 0.000 1.984 40 A HA 0.193 4.512 4.320 -0.001 0.000 0.214 40 A C 0.142 177.872 177.584 0.244 0.000 1.173 40 A CA 0.037 51.895 52.037 -0.298 0.000 0.673 40 A CB -0.270 18.437 19.000 -0.488 0.000 0.830 40 A HN 0.632 nan 8.150 nan 0.000 0.453 41 F N -3.636 116.312 119.950 -0.003 0.000 2.182 41 F HA -0.077 4.449 4.527 -0.001 0.000 0.318 41 F C -0.066 175.887 175.800 0.255 0.000 0.140 41 F CA 1.306 59.387 58.000 0.136 0.000 0.912 41 F CB -1.069 37.989 39.000 0.096 0.000 4.133 41 F HN 0.806 nan 8.300 nan 0.000 0.139 42 Y N -2.512 117.966 120.300 0.298 0.000 2.741 42 Y HA 0.697 5.246 4.550 -0.001 0.000 0.339 42 Y C -1.385 174.661 175.900 0.243 0.000 1.226 42 Y CA -2.071 56.148 58.100 0.199 0.000 1.072 42 Y CB 0.930 39.457 38.460 0.112 0.000 1.331 42 Y HN 0.792 nan 8.280 nan 0.000 0.453 43 c N 2.647 121.360 118.600 0.189 0.000 2.417 43 c HA 0.781 5.350 4.570 -0.001 0.000 0.324 43 c C -0.874 173.333 174.090 0.196 0.000 1.240 43 c CA -0.145 56.249 56.329 0.109 0.000 1.632 43 c CB 0.557 43.135 42.510 0.114 0.000 2.241 43 c HN 0.945 nan 8.230 nan 0.000 0.499 44 H N 0.017 119.097 119.070 0.018 0.000 3.068 44 H HA 0.611 5.166 4.556 -0.001 0.000 0.342 44 H C -0.366 175.002 175.328 0.067 0.000 1.284 44 H CA 0.767 56.813 56.048 -0.003 0.000 1.181 44 H CB 2.150 31.827 29.762 -0.142 0.000 1.898 44 H HN 1.090 nan 8.280 nan 0.000 0.540 45 G N 2.349 111.031 108.800 -0.198 0.000 2.333 45 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.330 45 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.330 45 G C -1.520 173.325 174.900 -0.093 0.000 1.465 45 G CA -0.864 44.217 45.100 -0.032 0.000 0.996 45 G HN 0.526 nan 8.290 nan 0.000 0.655 46 E N -0.583 119.599 120.200 -0.029 0.000 2.283 46 E HA 0.411 4.760 4.350 -0.001 0.000 0.278 46 E C -0.164 176.437 176.600 0.000 0.000 1.027 46 E CA -0.523 55.864 56.400 -0.022 0.000 0.843 46 E CB 0.806 30.510 29.700 0.006 0.000 1.062 46 E HN 0.510 nan 8.360 nan 0.000 0.401 47 c N 7.738 126.338 118.600 0.001 0.000 2.416 47 c HA 0.255 4.824 4.570 -0.001 0.000 0.355 47 c C -1.709 172.410 174.090 0.048 0.000 1.211 47 c CA -1.446 54.895 56.329 0.019 0.000 1.699 47 c CB -0.860 41.657 42.510 0.011 0.000 2.310 47 c HN 0.614 nan 8.230 nan 0.000 0.539 48 P HA 0.060 nan 4.420 nan 0.000 0.271 48 P C -0.796 176.611 177.300 0.178 0.000 1.228 48 P CA 0.367 63.517 63.100 0.083 0.000 0.797 48 P CB 0.531 32.255 31.700 0.038 0.000 0.914 49 F N 0.546 120.485 119.950 -0.019 0.000 2.775 49 F HA 0.279 4.806 4.527 -0.001 0.000 0.339 49 F C -2.587 173.201 175.800 -0.019 0.000 1.159 49 F CA -1.862 56.126 58.000 -0.021 0.000 1.145 49 F CB 0.048 39.036 39.000 -0.020 0.000 1.408 49 F HN 0.224 nan 8.300 nan 0.000 0.597 50 P HA 0.210 nan 4.420 nan 0.000 0.265 50 P C -2.791 174.509 177.300 -0.001 0.000 1.187 50 P CA -0.624 62.326 63.100 -0.250 0.000 0.766 50 P CB -0.005 31.548 31.700 -0.245 0.000 0.820 51 P HA -0.001 nan 4.420 nan 0.000 0.261 51 P C 0.029 177.330 177.300 0.001 0.000 1.173 51 P CA 0.522 63.662 63.100 0.067 0.000 0.760 51 P CB 0.123 31.863 31.700 0.067 0.000 0.783 52 A N 3.761 126.578 122.820 -0.006 0.000 2.507 52 A HA 0.007 4.327 4.320 -0.001 0.000 0.235 52 A C 0.932 178.468 177.584 -0.081 0.000 1.070 52 A CA 0.327 52.337 52.037 -0.044 0.000 0.768 52 A CB -0.068 18.919 19.000 -0.022 0.000 1.011 52 A HN 0.540 nan 8.150 nan 0.000 0.502 53 D N -0.042 120.252 120.400 -0.176 0.000 2.128 53 D HA -0.035 4.605 4.640 -0.001 0.000 0.213 53 D C 0.946 177.116 176.300 -0.218 0.000 0.983 53 D CA 1.558 55.388 54.000 -0.284 0.000 0.889 53 D CB -0.291 40.153 40.800 -0.592 0.000 1.018 53 D HN 0.682 nan 8.370 nan 0.000 0.448 54 H N -0.094 118.975 119.070 -0.002 0.000 2.611 54 H HA 0.180 4.736 4.556 -0.001 0.000 0.283 54 H C -0.158 175.168 175.328 -0.003 0.000 1.075 54 H CA -0.018 56.028 56.048 -0.004 0.000 1.184 54 H CB -0.778 28.980 29.762 -0.007 0.000 1.294 54 H HN 0.035 nan 8.280 nan 0.000 0.619 55 L N 1.443 122.696 121.223 0.049 0.000 2.298 55 L HA 0.214 4.554 4.340 -0.001 0.000 0.284 55 L C 0.213 177.101 176.870 0.029 0.000 1.013 55 L CA -0.577 54.285 54.840 0.037 0.000 0.824 55 L CB 1.115 43.187 42.059 0.020 0.000 1.221 55 L HN 0.110 nan 8.230 nan 0.000 0.418 56 N N 2.930 121.648 118.700 0.031 0.000 2.357 56 N HA 0.118 4.857 4.740 -0.001 0.000 0.257 56 N C -0.777 174.749 175.510 0.026 0.000 1.250 56 N CA 0.493 53.559 53.050 0.027 0.000 0.862 56 N CB 0.382 38.883 38.487 0.024 0.000 1.066 56 N HN 0.631 nan 8.380 nan 0.000 0.468 57 S N 1.208 116.923 115.700 0.026 0.000 2.542 57 S HA 0.262 4.731 4.470 -0.001 0.000 0.276 57 S C -0.842 173.777 174.600 0.032 0.000 1.148 57 S CA -0.877 57.340 58.200 0.028 0.000 0.886 57 S CB 1.118 64.333 63.200 0.025 0.000 1.109 57 S HN 0.647 nan 8.310 nan 0.000 0.458 58 T N 1.776 116.355 114.554 0.041 0.000 2.922 58 T HA 0.411 4.761 4.350 -0.001 0.000 0.285 58 T C 1.237 175.970 174.700 0.055 0.000 1.005 58 T CA -0.512 61.618 62.100 0.050 0.000 1.061 58 T CB 0.641 69.548 68.868 0.064 0.000 1.007 58 T HN 0.671 nan 8.240 nan 0.000 0.502 59 N N 0.191 118.923 118.700 0.054 0.000 2.060 59 N HA -0.269 4.470 4.740 -0.001 0.000 0.195 59 N C 1.761 177.299 175.510 0.047 0.000 1.028 59 N CA 1.669 54.745 53.050 0.044 0.000 0.861 59 N CB -0.450 38.063 38.487 0.045 0.000 1.029 59 N HN 0.831 nan 8.380 nan 0.000 0.428 60 H N 0.372 119.442 119.070 -0.000 0.000 2.387 60 H HA -0.017 4.538 4.556 -0.001 0.000 0.299 60 H C 1.938 177.261 175.328 -0.008 0.000 1.099 60 H CA 1.718 57.764 56.048 -0.004 0.000 1.315 60 H CB -0.108 29.652 29.762 -0.003 0.000 1.380 60 H HN 0.290 nan 8.280 nan 0.000 0.513 61 A N 0.332 123.197 122.820 0.075 0.000 1.930 61 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 61 A C 2.472 180.032 177.584 -0.040 0.000 1.175 61 A CA 1.474 53.527 52.037 0.026 0.000 0.627 61 A CB -0.623 18.410 19.000 0.055 0.000 0.815 61 A HN 0.521 nan 8.150 nan 0.000 0.443 62 I N -0.596 119.956 120.570 -0.030 0.000 2.252 62 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 62 I C 2.279 178.347 176.117 -0.081 0.000 1.102 62 I CA 0.948 62.230 61.300 -0.030 0.000 1.385 62 I CB -0.264 37.734 38.000 -0.004 0.000 1.064 62 I HN 0.136 nan 8.210 nan 0.000 0.414 63 V N 0.350 120.188 119.914 -0.127 0.000 2.427 63 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 63 V C 2.423 178.383 176.094 -0.223 0.000 1.051 63 V CA 1.839 64.036 62.300 -0.170 0.000 1.048 63 V CB -0.635 31.068 31.823 -0.200 0.000 0.666 63 V HN 0.495 nan 8.190 nan 0.000 0.456 64 Q N -0.581 119.050 119.800 -0.282 0.000 2.172 64 Q HA -0.170 4.169 4.340 -0.001 0.000 0.200 64 Q C 2.247 178.138 176.000 -0.181 0.000 0.964 64 Q CA 1.775 57.437 55.803 -0.236 0.000 0.855 64 Q CB -0.029 28.583 28.738 -0.210 0.000 0.918 64 Q HN 0.620 nan 8.270 nan 0.000 0.444 65 T N 0.783 115.236 114.554 -0.168 0.000 2.867 65 T HA -0.098 4.252 4.350 -0.001 0.000 0.268 65 T C 1.530 175.997 174.700 -0.387 0.000 1.057 65 T CA 0.637 62.620 62.100 -0.196 0.000 1.136 65 T CB -0.001 68.809 68.868 -0.098 0.000 0.874 65 T HN 0.116 nan 8.240 nan 0.000 0.466 66 L N 0.690 121.711 121.223 -0.337 0.000 2.044 66 L HA 0.056 4.395 4.340 -0.001 0.000 0.205 66 L C 2.540 179.209 176.870 -0.334 0.000 1.075 66 L CA 1.168 55.758 54.840 -0.417 0.000 0.747 66 L CB -0.822 41.122 42.059 -0.192 0.000 0.903 66 L HN 0.093 nan 8.230 nan 0.000 0.435 67 V N 0.183 119.962 119.914 -0.225 0.000 2.469 67 V HA -0.310 3.809 4.120 -0.001 0.000 0.251 67 V C 2.417 178.407 176.094 -0.173 0.000 1.064 67 V CA 1.836 64.036 62.300 -0.166 0.000 1.066 67 V CB -0.799 30.945 31.823 -0.131 0.000 0.667 67 V HN 0.611 nan 8.190 nan 0.000 0.461 68 N N 0.717 119.291 118.700 -0.210 0.000 2.120 68 N HA -0.188 4.551 4.740 -0.001 0.000 0.188 68 N C 2.126 177.518 175.510 -0.198 0.000 1.024 68 N CA 1.920 54.863 53.050 -0.177 0.000 0.852 68 N CB -0.013 38.373 38.487 -0.167 0.000 1.003 68 N HN 0.617 nan 8.380 nan 0.000 0.424 69 S N 0.486 115.975 115.700 -0.351 0.000 2.400 69 S HA -0.129 4.340 4.470 -0.001 0.000 0.232 69 S C 2.251 176.780 174.600 -0.118 0.000 1.025 69 S CA 1.785 59.813 58.200 -0.286 0.000 0.993 69 S CB -0.847 61.982 63.200 -0.619 0.000 0.808 69 S HN 0.308 nan 8.310 nan 0.000 0.478 70 V N -0.817 119.024 119.914 -0.122 0.000 2.492 70 V HA 0.305 4.424 4.120 -0.001 0.000 0.241 70 V C 0.671 176.735 176.094 -0.049 0.000 1.041 70 V CA 0.835 63.099 62.300 -0.060 0.000 1.057 70 V CB -1.090 30.701 31.823 -0.053 0.000 0.711 70 V HN 0.482 nan 8.190 nan 0.000 0.468 71 N N 0.080 118.742 118.700 -0.063 0.000 2.372 71 N HA 0.374 5.113 4.740 -0.001 0.000 0.291 71 N C 0.221 175.701 175.510 -0.050 0.000 1.024 71 N CA 0.238 53.260 53.050 -0.046 0.000 0.873 71 N CB 2.029 40.489 38.487 -0.044 0.000 1.206 71 N HN 0.193 nan 8.380 nan 0.000 0.486 72 S N 2.192 117.872 115.700 -0.034 0.000 2.511 72 S HA 0.061 4.531 4.470 -0.001 0.000 0.214 72 S C 1.394 175.980 174.600 -0.024 0.000 0.997 72 S CA -0.171 58.011 58.200 -0.030 0.000 0.908 72 S CB 0.098 63.287 63.200 -0.019 0.000 0.803 72 S HN 0.681 nan 8.310 nan 0.000 0.504 73 K N 1.020 121.408 120.400 -0.021 0.000 2.280 73 K HA -0.026 4.293 4.320 -0.001 0.000 0.202 73 K C -0.387 176.203 176.600 -0.016 0.000 1.047 73 K CA 0.788 57.066 56.287 -0.015 0.000 0.942 73 K CB 0.016 32.509 32.500 -0.012 0.000 0.739 73 K HN 0.182 nan 8.250 nan 0.000 0.457 74 I N 3.428 123.983 120.570 -0.026 0.000 2.325 74 I HA 0.160 4.330 4.170 -0.001 0.000 0.291 74 I C -2.130 173.967 176.117 -0.034 0.000 1.019 74 I CA -3.004 58.279 61.300 -0.028 0.000 1.302 74 I CB 1.262 39.238 38.000 -0.041 0.000 1.401 74 I HN 0.053 nan 8.210 nan 0.000 0.485 75 P HA 0.077 nan 4.420 nan 0.000 0.272 75 P C -0.295 176.985 177.300 -0.032 0.000 1.223 75 P CA -0.497 62.590 63.100 -0.021 0.000 0.784 75 P CB 1.006 32.702 31.700 -0.006 0.000 0.923 76 K N 0.851 121.231 120.400 -0.034 0.000 2.132 76 K HA 0.381 4.701 4.320 -0.001 0.000 0.240 76 K C 0.468 177.054 176.600 -0.024 0.000 1.036 76 K CA -0.500 55.761 56.287 -0.043 0.000 0.888 76 K CB 0.166 32.647 32.500 -0.032 0.000 1.071 76 K HN 0.559 nan 8.250 nan 0.000 0.502 77 A N 0.635 123.443 122.820 -0.020 0.000 2.386 77 A HA 0.115 4.434 4.320 -0.001 0.000 0.248 77 A C -0.401 177.184 177.584 0.002 0.000 1.082 77 A CA -0.403 51.636 52.037 0.003 0.000 0.789 77 A CB 0.348 19.353 19.000 0.009 0.000 1.025 77 A HN 0.761 nan 8.150 nan 0.000 0.490 78 C N 1.340 120.648 119.300 0.013 0.000 2.365 78 C HA 0.495 4.954 4.460 -0.001 0.000 0.351 78 C C 0.679 175.672 174.990 0.006 0.000 1.240 78 C CA -0.671 58.348 59.018 0.002 0.000 2.062 78 C CB -0.266 27.482 27.740 0.014 0.000 2.387 78 C HN 0.893 nan 8.230 nan 0.000 0.537 79 c N 7.631 126.224 118.600 -0.013 0.000 2.442 79 c HA 0.673 5.243 4.570 -0.001 0.000 0.362 79 c C 0.123 174.232 174.090 0.033 0.000 1.242 79 c CA 0.007 56.337 56.329 0.001 0.000 1.741 79 c CB -2.060 40.432 42.510 -0.029 0.000 2.378 79 c HN 0.831 nan 8.230 nan 0.000 0.549 80 V N 3.903 123.844 119.914 0.045 0.000 3.181 80 V HA 0.742 4.861 4.120 -0.001 0.000 0.308 80 V C -2.970 173.162 176.094 0.062 0.000 1.214 80 V CA -2.552 59.787 62.300 0.065 0.000 1.053 80 V CB 1.534 33.392 31.823 0.059 0.000 1.069 80 V HN 0.547 nan 8.190 nan 0.000 0.441 81 P HA 0.263 nan 4.420 nan 0.000 0.267 81 P C 0.550 177.880 177.300 0.051 0.000 1.209 81 P CA 0.526 63.666 63.100 0.067 0.000 0.763 81 P CB 0.743 32.498 31.700 0.091 0.000 0.816 82 T N -0.847 113.728 114.554 0.036 0.000 2.975 82 T HA 0.222 4.572 4.350 -0.001 0.000 0.257 82 T C 0.264 174.979 174.700 0.025 0.000 1.003 82 T CA 0.013 62.131 62.100 0.030 0.000 0.932 82 T CB 0.116 68.998 68.868 0.024 0.000 1.087 82 T HN 0.316 nan 8.240 nan 0.000 0.512 83 E N 0.597 120.810 120.200 0.022 0.000 2.260 83 E HA 0.630 4.979 4.350 -0.001 0.000 0.266 83 E C -1.785 174.831 176.600 0.026 0.000 0.887 83 E CA -0.643 55.767 56.400 0.017 0.000 0.777 83 E CB 1.709 31.408 29.700 -0.003 0.000 1.205 83 E HN 0.310 nan 8.360 nan 0.000 0.414 84 L N 2.308 123.556 121.223 0.042 0.000 2.381 84 L HA 0.574 4.913 4.340 -0.001 0.000 0.268 84 L C -0.274 176.634 176.870 0.065 0.000 0.997 84 L CA -0.684 54.195 54.840 0.066 0.000 0.818 84 L CB 2.124 44.235 42.059 0.086 0.000 1.310 84 L HN 0.527 nan 8.230 nan 0.000 0.416 85 S N 0.963 116.713 115.700 0.083 0.000 2.677 85 S HA 0.945 5.414 4.470 -0.001 0.000 0.304 85 S C -0.499 174.163 174.600 0.104 0.000 1.108 85 S CA -0.629 57.619 58.200 0.079 0.000 0.944 85 S CB 2.140 65.382 63.200 0.069 0.000 1.127 85 S HN 0.729 nan 8.310 nan 0.000 0.511 86 A N 0.552 123.426 122.820 0.089 0.000 2.288 86 A HA 0.904 5.223 4.320 -0.001 0.000 0.328 86 A C -0.193 177.439 177.584 0.080 0.000 1.123 86 A CA -1.126 50.967 52.037 0.092 0.000 0.861 86 A CB 0.366 19.415 19.000 0.082 0.000 1.272 86 A HN 1.389 nan 8.150 nan 0.000 0.490 87 I N -2.314 118.289 120.570 0.056 0.000 2.730 87 I HA 0.668 4.837 4.170 -0.001 0.000 0.298 87 I C -0.490 175.654 176.117 0.046 0.000 1.089 87 I CA -0.584 60.729 61.300 0.022 0.000 1.041 87 I CB 2.373 40.315 38.000 -0.096 0.000 1.235 87 I HN 0.347 nan 8.210 nan 0.000 0.423 88 S N 5.711 121.440 115.700 0.048 0.000 2.585 88 S HA 0.731 5.200 4.470 -0.001 0.000 0.277 88 S C -0.330 174.291 174.600 0.035 0.000 1.241 88 S CA -0.705 57.541 58.200 0.076 0.000 1.041 88 S CB 1.188 64.426 63.200 0.064 0.000 0.987 88 S HN 0.569 nan 8.310 nan 0.000 0.512 89 M N 2.333 121.976 119.600 0.072 0.000 2.501 89 M HA 0.457 4.936 4.480 -0.001 0.000 0.293 89 M C -1.468 174.874 176.300 0.069 0.000 1.192 89 M CA -0.505 54.775 55.300 -0.034 0.000 0.886 89 M CB 1.878 34.295 32.600 -0.305 0.000 1.710 89 M HN 0.364 nan 8.290 nan 0.000 0.457 90 L N 3.043 124.261 121.223 -0.008 0.000 2.272 90 L HA 0.609 4.949 4.340 -0.001 0.000 0.289 90 L C -1.267 175.604 176.870 0.000 0.000 1.032 90 L CA -0.580 54.261 54.840 0.002 0.000 0.810 90 L CB 0.828 42.867 42.059 -0.033 0.000 1.205 90 L HN 0.706 nan 8.230 nan 0.000 0.422 91 Y N 2.390 122.616 120.300 -0.124 0.000 2.689 91 Y HA 0.699 5.248 4.550 -0.002 0.000 0.333 91 Y C -1.730 174.159 175.900 -0.019 0.000 1.190 91 Y CA -1.539 56.470 58.100 -0.153 0.000 1.063 91 Y CB 1.205 39.515 38.460 -0.250 0.000 1.294 91 Y HN 0.248 nan 8.280 nan 0.000 0.466 92 L N 3.208 124.479 121.223 0.080 0.000 2.296 92 L HA 0.394 4.733 4.340 -0.001 0.000 0.286 92 L C -0.482 176.506 176.870 0.196 0.000 1.023 92 L CA -0.712 54.138 54.840 0.016 0.000 0.812 92 L CB 1.202 43.306 42.059 0.074 0.000 1.223 92 L HN 0.853 nan 8.230 nan 0.000 0.421 93 D N 1.289 121.704 120.400 0.025 0.000 2.403 93 D HA -0.010 4.629 4.640 -0.001 0.000 0.278 93 D C 1.095 177.452 176.300 0.096 0.000 1.230 93 D CA -0.300 53.798 54.000 0.164 0.000 1.062 93 D CB 0.282 41.127 40.800 0.075 0.000 1.119 93 D HN 0.620 nan 8.370 nan 0.000 0.557 94 E N -0.309 119.927 120.200 0.059 0.000 2.118 94 E HA -0.277 4.072 4.350 -0.001 0.000 0.195 94 E C 0.539 177.147 176.600 0.014 0.000 0.992 94 E CA 1.409 57.822 56.400 0.021 0.000 0.804 94 E CB -0.794 28.908 29.700 0.004 0.000 0.741 94 E HN 0.482 nan 8.360 nan 0.000 0.458 95 N N 0.914 119.618 118.700 0.007 0.000 2.276 95 N HA 0.079 4.819 4.740 -0.001 0.000 0.212 95 N C -0.836 174.672 175.510 -0.003 0.000 1.127 95 N CA 0.173 53.222 53.050 -0.001 0.000 0.834 95 N CB 0.557 39.039 38.487 -0.008 0.000 1.014 95 N HN 0.165 nan 8.380 nan 0.000 0.491 96 E N -0.098 120.105 120.200 0.005 0.000 2.513 96 E HA -0.229 4.120 4.350 -0.001 0.000 0.257 96 E C -0.931 175.653 176.600 -0.026 0.000 1.098 96 E CA 0.566 56.966 56.400 0.001 0.000 0.752 96 E CB -1.119 28.585 29.700 0.007 0.000 1.324 96 E HN 0.480 nan 8.360 nan 0.000 0.403 97 K N 0.696 121.065 120.400 -0.051 0.000 2.234 97 K HA 0.361 4.681 4.320 -0.001 0.000 0.277 97 K C 0.094 176.611 176.600 -0.138 0.000 1.038 97 K CA -0.597 55.643 56.287 -0.078 0.000 0.888 97 K CB 1.831 34.285 32.500 -0.077 0.000 1.091 97 K HN -0.120 nan 8.250 nan 0.000 0.467 98 V N 3.796 123.637 119.914 -0.121 0.000 2.599 98 V HA 0.020 4.139 4.120 -0.001 0.000 0.300 98 V C 0.166 176.129 176.094 -0.218 0.000 1.034 98 V CA -0.008 62.198 62.300 -0.157 0.000 1.115 98 V CB 0.698 32.464 31.823 -0.096 0.000 0.934 98 V HN 0.430 nan 8.190 nan 0.000 0.485 99 V N 5.870 125.571 119.914 -0.354 0.000 2.709 99 V HA 0.436 4.556 4.120 -0.001 0.000 0.308 99 V C -0.602 175.371 176.094 -0.202 0.000 1.062 99 V CA -0.713 61.373 62.300 -0.356 0.000 0.901 99 V CB 1.943 33.374 31.823 -0.653 0.000 1.003 99 V HN 0.656 nan 8.190 nan 0.000 0.425 100 L N 4.915 126.099 121.223 -0.065 0.000 2.277 100 L HA 0.647 4.986 4.340 -0.001 0.000 0.284 100 L C -0.388 176.530 176.870 0.081 0.000 1.028 100 L CA 0.176 55.031 54.840 0.025 0.000 0.835 100 L CB 0.630 42.693 42.059 0.007 0.000 1.215 100 L HN 0.743 nan 8.230 nan 0.000 0.425 101 K N 3.526 124.047 120.400 0.202 0.000 2.375 101 K HA 0.474 4.793 4.320 -0.001 0.000 0.249 101 K C -0.951 175.752 176.600 0.172 0.000 0.942 101 K CA -0.800 55.589 56.287 0.170 0.000 0.806 101 K CB 1.535 34.181 32.500 0.243 0.000 1.227 101 K HN 0.543 nan 8.250 nan 0.000 0.430 102 N N 1.767 120.496 118.700 0.049 0.000 2.444 102 N HA 0.210 4.950 4.740 -0.001 0.000 0.271 102 N C -1.728 173.786 175.510 0.007 0.000 1.069 102 N CA -0.066 53.028 53.050 0.072 0.000 0.965 102 N CB 0.433 38.938 38.487 0.030 0.000 1.092 102 N HN 0.332 nan 8.380 nan 0.000 0.476 103 Y N 1.884 122.174 120.300 -0.017 0.000 2.342 103 Y HA 0.276 4.826 4.550 -0.001 0.000 0.338 103 Y C 0.422 176.323 175.900 0.001 0.000 0.965 103 Y CA -0.665 57.423 58.100 -0.021 0.000 1.159 103 Y CB 0.889 39.313 38.460 -0.060 0.000 1.157 103 Y HN 0.301 nan 8.280 nan 0.000 0.486 104 Q N 2.222 122.081 119.800 0.097 0.000 2.417 104 Q HA 0.076 4.415 4.340 -0.001 0.000 0.241 104 Q C -0.102 175.972 176.000 0.124 0.000 1.008 104 Q CA 0.016 55.872 55.803 0.088 0.000 0.901 104 Q CB 0.461 29.225 28.738 0.044 0.000 1.259 104 Q HN 0.714 nan 8.270 nan 0.000 0.489 105 D N 0.913 121.380 120.400 0.112 0.000 2.735 105 D HA -0.193 4.446 4.640 -0.001 0.000 0.235 105 D C 0.393 176.797 176.300 0.173 0.000 1.175 105 D CA 0.546 54.623 54.000 0.129 0.000 0.683 105 D CB -0.314 40.554 40.800 0.114 0.000 1.008 105 D HN 0.419 nan 8.370 nan 0.000 0.416 106 M N -1.118 118.596 119.600 0.191 0.000 2.638 106 M HA 0.085 4.564 4.480 -0.001 0.000 0.256 106 M C 0.674 177.211 176.300 0.395 0.000 1.282 106 M CA 0.605 56.059 55.300 0.257 0.000 1.155 106 M CB 0.683 33.347 32.600 0.106 0.000 1.345 106 M HN -0.098 nan 8.290 nan 0.000 0.523 107 V N 1.587 121.695 119.914 0.324 0.000 2.448 107 V HA 0.358 4.477 4.120 -0.001 0.000 0.295 107 V C 0.013 176.234 176.094 0.212 0.000 1.025 107 V CA -1.030 61.485 62.300 0.359 0.000 0.859 107 V CB 2.200 34.241 31.823 0.364 0.000 0.988 107 V HN -0.093 nan 8.190 nan 0.000 0.431 108 V N 4.659 124.698 119.914 0.208 0.000 2.470 108 V HA 0.227 4.347 4.120 -0.001 0.000 0.276 108 V C 0.911 176.938 176.094 -0.113 0.000 1.040 108 V CA 0.129 62.477 62.300 0.079 0.000 1.008 108 V CB 1.041 32.941 31.823 0.129 0.000 0.990 108 V HN 0.940 nan 8.190 nan 0.000 0.477 109 E N 3.004 123.148 120.200 -0.093 0.000 2.490 109 E HA 0.287 4.636 4.350 -0.001 0.000 0.209 109 E C 0.687 177.211 176.600 -0.127 0.000 0.971 109 E CA 0.445 56.750 56.400 -0.158 0.000 0.988 109 E CB 1.614 31.264 29.700 -0.084 0.000 1.029 109 E HN 0.822 nan 8.360 nan 0.000 0.496 110 G N 0.025 108.780 108.800 -0.074 0.000 2.732 110 G HA2 0.433 4.392 3.960 -0.001 0.000 0.296 110 G HA3 0.433 4.392 3.960 -0.001 0.000 0.296 110 G C -0.869 174.021 174.900 -0.017 0.000 1.448 110 G CA -0.512 44.557 45.100 -0.050 0.000 0.911 110 G HN 0.030 nan 8.290 nan 0.000 0.528 111 c N -0.130 118.463 118.600 -0.012 0.000 2.595 111 c HA 1.098 5.668 4.570 -0.001 0.000 0.338 111 c C 0.859 174.958 174.090 0.015 0.000 1.219 111 c CA 0.252 56.587 56.329 0.011 0.000 1.811 111 c CB 1.389 43.908 42.510 0.016 0.000 2.313 111 c HN 1.324 nan 8.230 nan 0.000 0.499 112 G N -0.520 108.294 108.800 0.023 0.000 2.600 112 G HA2 0.591 4.550 3.960 -0.001 0.000 0.293 112 G HA3 0.591 4.550 3.960 -0.001 0.000 0.293 112 G C -1.773 173.143 174.900 0.026 0.000 1.408 112 G CA -0.288 44.826 45.100 0.024 0.000 0.782 112 G HN 0.806 nan 8.290 nan 0.000 0.482 113 c N 0.533 119.149 118.600 0.026 0.000 2.341 113 c HA 0.931 5.500 4.570 -0.001 0.000 0.338 113 c C 0.232 174.344 174.090 0.035 0.000 1.257 113 c CA -0.764 55.581 56.329 0.026 0.000 1.883 113 c CB 0.661 43.184 42.510 0.023 0.000 2.334 113 c HN 0.649 nan 8.230 nan 0.000 0.524 114 R N 0.000 120.524 120.500 0.040 0.000 2.786 114 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 114 R CA 0.000 56.132 56.100 0.053 0.000 0.921 114 R CB 0.000 30.325 30.300 0.041 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535