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 2goo_1_A DATA FIRST_RESID 12 DATA SEQUENCE SScKRHPLYV DFSDVGWNDW IVAPPGYHAF YcHGEcPFPL 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 0.000 174.657 174.600 0.095 0.000 1.055 12 S CA 0.000 58.258 58.200 0.096 0.000 1.107 12 S CB 0.000 63.283 63.200 0.139 0.000 0.593 13 S N 1.692 117.437 115.700 0.074 0.000 2.603 13 S HA 0.267 4.738 4.470 0.001 0.000 0.268 13 S C 0.572 175.219 174.600 0.078 0.000 1.317 13 S CA -0.214 58.024 58.200 0.063 0.000 1.012 13 S CB 0.563 63.798 63.200 0.058 0.000 0.926 13 S HN 0.953 nan 8.310 nan 0.000 0.539 14 c N 4.888 123.523 118.600 0.057 0.000 2.409 14 c HA 0.234 4.804 4.570 0.001 0.000 0.398 14 c C 0.198 174.326 174.090 0.062 0.000 1.507 14 c CA 0.270 56.636 56.329 0.061 0.000 1.460 14 c CB -2.290 40.236 42.510 0.028 0.000 2.472 14 c HN 0.858 nan 8.230 nan 0.000 0.614 15 K N 4.704 125.135 120.400 0.052 0.000 2.571 15 K HA 0.453 4.773 4.320 0.001 0.000 0.289 15 K C -1.169 175.346 176.600 -0.142 0.000 1.028 15 K CA -0.985 55.261 56.287 -0.069 0.000 0.895 15 K CB 0.753 33.154 32.500 -0.165 0.000 1.534 15 K HN 0.652 nan 8.250 nan 0.000 0.421 16 R N 1.200 121.571 120.500 -0.215 0.000 2.340 16 R HA 0.222 4.563 4.340 0.001 0.000 0.300 16 R C -1.051 175.002 176.300 -0.413 0.000 1.069 16 R CA -0.062 55.904 56.100 -0.223 0.000 0.984 16 R CB 0.356 30.520 30.300 -0.226 0.000 1.003 16 R HN 0.651 nan 8.270 nan 0.000 0.459 17 H N 3.520 122.421 119.070 -0.282 0.000 2.621 17 H HA 0.376 4.932 4.556 0.001 0.000 0.360 17 H C -2.141 173.117 175.328 -0.116 0.000 1.163 17 H CA -1.960 53.886 56.048 -0.337 0.000 1.194 17 H CB 1.657 30.945 29.762 -0.790 0.000 1.649 17 H HN 0.516 nan 8.280 nan 0.000 0.532 18 P HA 0.145 nan 4.420 nan 0.000 0.271 18 P C -1.076 176.330 177.300 0.176 0.000 1.218 18 P CA -0.334 62.883 63.100 0.195 0.000 0.780 18 P CB 1.073 32.856 31.700 0.139 0.000 0.901 19 L N 3.550 124.796 121.223 0.040 0.000 2.849 19 L HA 0.359 4.699 4.340 0.001 0.000 0.256 19 L C -2.029 174.734 176.870 -0.178 0.000 0.951 19 L CA -0.783 54.075 54.840 0.030 0.000 1.003 19 L CB 0.859 43.023 42.059 0.175 0.000 1.408 19 L HN 0.250 nan 8.230 nan 0.000 0.463 20 Y N 5.002 125.138 120.300 -0.274 0.000 2.341 20 Y HA 0.682 5.232 4.550 0.001 0.000 0.340 20 Y C -0.654 174.968 175.900 -0.462 0.000 0.997 20 Y CA -0.473 57.332 58.100 -0.492 0.000 1.149 20 Y CB 1.370 39.524 38.460 -0.510 0.000 1.171 20 Y HN 0.395 nan 8.280 nan 0.000 0.494 21 V N 7.068 126.304 119.914 -1.129 0.000 2.348 21 V HA 0.127 4.247 4.120 0.001 0.000 0.270 21 V C -0.232 175.167 176.094 -1.158 0.000 1.037 21 V CA -0.631 61.132 62.300 -0.896 0.000 0.872 21 V CB 0.827 32.194 31.823 -0.759 0.000 1.002 21 V HN 0.720 nan 8.190 nan 0.000 0.464 22 D N 3.881 123.889 120.400 -0.654 0.000 2.274 22 D HA 0.273 4.913 4.640 0.001 0.000 0.239 22 D C 0.701 176.839 176.300 -0.270 0.000 1.104 22 D CA -0.366 53.378 54.000 -0.426 0.000 0.840 22 D CB 1.280 42.068 40.800 -0.020 0.000 1.100 22 D HN 0.409 nan 8.370 nan 0.000 0.477 23 F N 1.568 121.500 119.950 -0.030 0.000 2.365 23 F HA -0.139 4.389 4.527 0.001 0.000 0.300 23 F C 2.600 178.429 175.800 0.048 0.000 1.090 23 F CA 0.052 58.080 58.000 0.046 0.000 1.408 23 F CB 0.245 39.336 39.000 0.151 0.000 1.060 23 F HN 0.312 nan 8.300 nan 0.000 0.534 24 S N 0.104 115.909 115.700 0.175 0.000 2.356 24 S HA -0.194 4.277 4.470 0.001 0.000 0.223 24 S C 1.479 176.105 174.600 0.044 0.000 1.032 24 S CA 1.507 59.774 58.200 0.112 0.000 1.005 24 S CB -0.335 62.914 63.200 0.082 0.000 0.867 24 S HN 0.321 nan 8.310 nan 0.000 0.449 25 D N 0.947 121.345 120.400 -0.003 0.000 2.158 25 D HA -0.105 4.535 4.640 0.001 0.000 0.197 25 D C 1.834 178.072 176.300 -0.104 0.000 0.995 25 D CA 1.382 55.350 54.000 -0.052 0.000 0.846 25 D CB -0.313 40.440 40.800 -0.079 0.000 0.941 25 D HN 0.480 nan 8.370 nan 0.000 0.456 26 V N -3.872 115.946 119.914 -0.160 0.000 3.647 26 V HA 0.469 4.590 4.120 0.001 0.000 0.279 26 V C 1.326 177.221 176.094 -0.330 0.000 1.314 26 V CA 0.453 62.544 62.300 -0.347 0.000 1.125 26 V CB -0.125 31.305 31.823 -0.655 0.000 0.907 26 V HN 0.208 nan 8.190 nan 0.000 0.434 27 G N -0.583 108.170 108.800 -0.079 0.000 2.171 27 G HA2 -0.233 3.727 3.960 0.001 0.000 0.238 27 G HA3 -0.233 3.727 3.960 0.001 0.000 0.238 27 G C -0.210 174.887 174.900 0.329 0.000 1.039 27 G CA 0.298 45.447 45.100 0.081 0.000 0.759 27 G HN 0.565 nan 8.290 nan 0.000 0.501 28 W N 0.181 121.593 121.300 0.186 0.000 2.991 28 W HA 0.347 5.007 4.660 0.000 0.000 0.391 28 W C 1.372 177.998 176.519 0.178 0.000 1.054 28 W CA -0.949 56.539 57.345 0.239 0.000 1.856 28 W CB -0.654 28.948 29.460 0.236 0.000 1.132 28 W HN 0.325 nan 8.180 nan 0.000 0.601 29 N N 1.483 120.398 118.700 0.359 0.000 2.205 29 N HA -0.160 4.581 4.740 0.001 0.000 0.186 29 N C 1.226 176.854 175.510 0.196 0.000 1.015 29 N CA 1.902 55.098 53.050 0.243 0.000 0.862 29 N CB -0.086 38.513 38.487 0.187 0.000 0.986 29 N HN 0.250 nan 8.380 nan 0.000 0.429 30 D N -1.606 118.928 120.400 0.224 0.000 2.348 30 D HA -0.149 4.491 4.640 0.001 0.000 0.216 30 D C 1.631 178.073 176.300 0.237 0.000 0.970 30 D CA 0.461 54.576 54.000 0.191 0.000 0.889 30 D CB -0.532 40.372 40.800 0.173 0.000 0.912 30 D HN 0.428 nan 8.370 nan 0.000 0.524 31 W N 0.984 122.296 121.300 0.020 0.000 3.283 31 W HA 0.364 5.025 4.660 0.001 0.000 0.235 31 W C -0.226 176.276 176.519 -0.029 0.000 1.123 31 W CA -0.378 56.946 57.345 -0.035 0.000 1.534 31 W CB 0.322 29.694 29.460 -0.147 0.000 0.839 31 W HN -0.302 nan 8.180 nan 0.000 0.734 32 I N 2.762 123.140 120.570 -0.320 0.000 2.312 32 I HA 0.084 4.254 4.170 0.001 0.000 0.290 32 I C 1.412 177.443 176.117 -0.143 0.000 1.008 32 I CA -0.428 60.589 61.300 -0.472 0.000 1.226 32 I CB 1.697 39.231 38.000 -0.776 0.000 1.371 32 I HN -0.041 nan 8.210 nan 0.000 0.468 33 V N 5.016 124.870 119.914 -0.100 0.000 2.788 33 V HA 0.381 4.501 4.120 0.001 0.000 0.251 33 V C 0.727 176.831 176.094 0.016 0.000 1.068 33 V CA 1.224 63.513 62.300 -0.018 0.000 1.090 33 V CB 0.084 31.896 31.823 -0.018 0.000 0.710 33 V HN 0.767 nan 8.190 nan 0.000 0.467 34 A N 0.485 123.307 122.820 0.004 0.000 2.577 34 A HA 0.783 5.103 4.320 0.001 0.000 0.297 34 A C -3.213 174.414 177.584 0.072 0.000 1.060 34 A CA -1.041 51.032 52.037 0.061 0.000 0.697 34 A CB 1.132 20.159 19.000 0.045 0.000 1.281 34 A HN 0.198 nan 8.150 nan 0.000 0.402 35 P HA 0.346 nan 4.420 nan 0.000 0.277 35 P C -2.089 175.376 177.300 0.276 0.000 1.271 35 P CA -1.105 62.105 63.100 0.184 0.000 0.795 35 P CB 0.402 32.201 31.700 0.165 0.000 1.101 36 P HA 0.060 nan 4.420 nan 0.000 0.226 36 P C 0.718 178.027 177.300 0.016 0.000 1.153 36 P CA 1.167 64.380 63.100 0.188 0.000 0.777 36 P CB -0.082 31.695 31.700 0.128 0.000 0.794 37 G N -1.133 107.543 108.800 -0.208 0.000 2.320 37 G HA2 0.479 4.439 3.960 0.001 0.000 0.296 37 G HA3 0.479 4.439 3.960 0.001 0.000 0.296 37 G C -2.268 172.313 174.900 -0.531 0.000 1.306 37 G CA -0.708 43.847 45.100 -0.909 0.000 0.836 37 G HN 0.184 nan 8.290 nan 0.000 0.517 38 Y N -1.477 118.139 120.300 -1.140 0.000 2.624 38 Y HA 0.690 5.240 4.550 0.000 0.000 0.334 38 Y C -0.975 174.513 175.900 -0.687 0.000 1.155 38 Y CA -1.460 56.284 58.100 -0.594 0.000 1.046 38 Y CB 1.060 39.379 38.460 -0.236 0.000 1.316 38 Y HN 0.627 nan 8.280 nan 0.000 0.457 39 H N 2.565 121.467 119.070 -0.281 0.000 3.015 39 H HA 0.417 4.973 4.556 0.000 0.000 0.268 39 H C 0.252 175.216 175.328 -0.607 0.000 1.113 39 H CA 0.731 56.454 56.048 -0.543 0.000 1.479 39 H CB 1.761 31.201 29.762 -0.537 0.000 1.493 39 H HN 0.924 nan 8.280 nan 0.000 0.486 40 A N 4.354 126.761 122.820 -0.688 0.000 1.943 40 A HA 0.166 4.486 4.320 0.001 0.000 0.213 40 A C 0.216 177.867 177.584 0.112 0.000 1.181 40 A CA -0.018 51.850 52.037 -0.282 0.000 0.653 40 A CB -0.064 18.689 19.000 -0.411 0.000 0.833 40 A HN 0.692 nan 8.150 nan 0.000 0.451 41 F N -3.444 116.547 119.950 0.068 0.000 2.182 41 F HA -0.112 4.415 4.527 0.000 0.000 0.318 41 F C -0.047 175.884 175.800 0.219 0.000 0.197 41 F CA 1.154 59.221 58.000 0.111 0.000 0.911 41 F CB -1.186 37.849 39.000 0.057 0.000 4.132 41 F HN 0.705 nan 8.300 nan 0.000 0.140 42 Y N -2.295 118.189 120.300 0.307 0.000 2.638 42 Y HA 0.751 5.302 4.550 0.001 0.000 0.335 42 Y C -1.160 174.900 175.900 0.267 0.000 1.155 42 Y CA -1.958 56.276 58.100 0.223 0.000 1.046 42 Y CB 1.118 39.665 38.460 0.145 0.000 1.303 42 Y HN 0.766 nan 8.280 nan 0.000 0.460 43 c N 3.019 121.822 118.600 0.339 0.000 2.355 43 c HA 0.721 5.292 4.570 0.001 0.000 0.332 43 c C -0.789 173.551 174.090 0.416 0.000 1.255 43 c CA -0.046 56.440 56.329 0.262 0.000 1.792 43 c CB 0.199 42.816 42.510 0.179 0.000 2.300 43 c HN 0.935 nan 8.230 nan 0.000 0.515 44 H N 0.262 119.500 119.070 0.279 0.000 3.112 44 H HA 0.579 5.135 4.556 0.001 0.000 0.347 44 H C -0.380 175.097 175.328 0.249 0.000 1.188 44 H CA 0.889 57.080 56.048 0.238 0.000 1.240 44 H CB 1.850 31.708 29.762 0.159 0.000 1.920 44 H HN 1.109 nan 8.280 nan 0.000 0.535 45 G N 2.718 111.388 108.800 -0.218 0.000 2.339 45 G HA2 -0.022 3.939 3.960 0.001 0.000 0.381 45 G HA3 -0.022 3.939 3.960 0.001 0.000 0.381 45 G C -1.140 173.715 174.900 -0.074 0.000 1.400 45 G CA -0.574 44.508 45.100 -0.030 0.000 1.002 45 G HN 0.653 nan 8.290 nan 0.000 0.633 46 E N -1.049 119.140 120.200 -0.017 0.000 2.398 46 E HA 0.360 4.711 4.350 0.001 0.000 0.263 46 E C -0.250 176.349 176.600 -0.001 0.000 1.046 46 E CA -0.262 56.132 56.400 -0.011 0.000 0.908 46 E CB 0.469 30.178 29.700 0.015 0.000 0.963 46 E HN 0.519 nan 8.360 nan 0.000 0.431 47 c N 7.261 125.859 118.600 -0.002 0.000 2.184 47 c HA 0.428 4.998 4.570 0.001 0.000 0.328 47 c C -2.081 172.019 174.090 0.016 0.000 1.081 47 c CA -1.416 54.912 56.329 -0.001 0.000 1.533 47 c CB -0.464 42.046 42.510 -0.001 0.000 1.905 47 c HN 0.603 nan 8.230 nan 0.000 0.439 48 P HA 0.334 nan 4.420 nan 0.000 0.281 48 P C -0.775 176.567 177.300 0.070 0.000 1.281 48 P CA -0.562 62.566 63.100 0.046 0.000 0.811 48 P CB 0.835 32.553 31.700 0.029 0.000 1.154 49 F N 2.262 122.202 119.950 -0.017 0.000 2.410 49 F HA 0.438 4.966 4.527 0.001 0.000 0.348 49 F C -1.804 173.988 175.800 -0.014 0.000 1.106 49 F CA -1.889 56.100 58.000 -0.019 0.000 1.163 49 F CB 0.234 39.224 39.000 -0.018 0.000 1.129 49 F HN 0.208 nan 8.300 nan 0.000 0.516 50 P HA 0.317 nan 4.420 nan 0.000 0.278 50 P C -1.383 175.683 177.300 -0.391 0.000 1.266 50 P CA -0.573 61.896 63.100 -1.052 0.000 0.807 50 P CB 1.311 32.389 31.700 -1.036 0.000 1.094 51 L N 0.758 121.822 121.223 -0.265 0.000 2.260 51 L HA 0.451 4.791 4.340 0.001 0.000 0.289 51 L C 0.940 177.688 176.870 -0.204 0.000 1.057 51 L CA -0.745 53.988 54.840 -0.179 0.000 0.811 51 L CB 0.704 42.698 42.059 -0.108 0.000 1.184 51 L HN 0.477 nan 8.230 nan 0.000 0.429 52 A N 2.254 124.928 122.820 -0.243 0.000 2.346 52 A HA 0.025 4.345 4.320 0.001 0.000 0.252 52 A C 1.234 178.664 177.584 -0.256 0.000 1.089 52 A CA -0.232 51.667 52.037 -0.230 0.000 0.797 52 A CB 0.292 19.178 19.000 -0.189 0.000 1.047 52 A HN 0.875 nan 8.150 nan 0.000 0.494 53 D N -0.000 120.324 120.400 -0.126 0.000 2.133 53 D HA -0.270 4.370 4.640 0.001 0.000 0.192 53 D C 1.422 177.679 176.300 -0.072 0.000 1.001 53 D CA 2.280 56.240 54.000 -0.066 0.000 0.844 53 D CB -0.181 40.620 40.800 0.002 0.000 0.944 53 D HN 0.878 nan 8.370 nan 0.000 0.447 54 H N -0.814 118.236 119.070 -0.034 0.000 2.559 54 H HA 0.107 4.664 4.556 0.001 0.000 0.273 54 H C 1.954 177.265 175.328 -0.028 0.000 1.000 54 H CA 0.351 56.380 56.048 -0.033 0.000 1.195 54 H CB -0.495 29.243 29.762 -0.039 0.000 1.368 54 H HN 0.183 nan 8.280 nan 0.000 0.592 55 L N 0.208 121.210 121.223 -0.368 0.000 2.591 55 L HA 0.040 4.381 4.340 0.001 0.000 0.228 55 L C 0.280 177.094 176.870 -0.094 0.000 1.133 55 L CA -0.090 54.622 54.840 -0.213 0.000 0.880 55 L CB -0.276 41.628 42.059 -0.257 0.000 1.033 55 L HN 0.333 nan 8.230 nan 0.000 0.450 56 N N 1.291 119.947 118.700 -0.074 0.000 2.698 56 N HA -0.156 4.584 4.740 0.001 0.000 0.258 56 N C -0.111 175.386 175.510 -0.022 0.000 0.978 56 N CA 0.651 53.682 53.050 -0.032 0.000 0.777 56 N CB -0.815 37.667 38.487 -0.008 0.000 0.907 56 N HN 0.228 nan 8.380 nan 0.000 0.543 57 S N -0.109 115.571 115.700 -0.032 0.000 2.592 57 S HA 0.309 4.779 4.470 0.001 0.000 0.271 57 S C 1.210 175.814 174.600 0.008 0.000 1.326 57 S CA -0.583 57.610 58.200 -0.011 0.000 1.024 57 S CB 1.339 64.527 63.200 -0.021 0.000 0.921 57 S HN 0.429 nan 8.310 nan 0.000 0.527 58 T N 0.765 115.338 114.554 0.031 0.000 2.828 58 T HA 0.221 4.571 4.350 0.001 0.000 0.290 58 T C 1.148 175.878 174.700 0.050 0.000 1.019 58 T CA -0.767 61.361 62.100 0.047 0.000 1.031 58 T CB 0.269 69.181 68.868 0.074 0.000 1.001 58 T HN 0.437 nan 8.240 nan 0.000 0.531 59 N N 0.346 119.077 118.700 0.052 0.000 2.137 59 N HA -0.200 4.540 4.740 0.001 0.000 0.190 59 N C 1.682 177.224 175.510 0.053 0.000 1.017 59 N CA 1.396 54.474 53.050 0.046 0.000 0.859 59 N CB -0.782 37.732 38.487 0.045 0.000 1.002 59 N HN 0.761 nan 8.380 nan 0.000 0.428 60 H N 0.828 119.906 119.070 0.013 0.000 2.321 60 H HA -0.026 4.531 4.556 0.001 0.000 0.300 60 H C 1.727 177.065 175.328 0.016 0.000 1.087 60 H CA 1.767 57.823 56.048 0.014 0.000 1.319 60 H CB 0.061 29.830 29.762 0.012 0.000 1.379 60 H HN 0.195 nan 8.280 nan 0.000 0.501 61 A N 0.974 123.842 122.820 0.081 0.000 1.933 61 A HA -0.108 4.212 4.320 0.001 0.000 0.218 61 A C 2.754 180.325 177.584 -0.021 0.000 1.175 61 A CA 1.357 53.414 52.037 0.034 0.000 0.628 61 A CB -0.735 18.304 19.000 0.065 0.000 0.814 61 A HN 0.451 nan 8.150 nan 0.000 0.444 62 I N -0.658 119.907 120.570 -0.009 0.000 2.179 62 I HA -0.207 3.963 4.170 0.001 0.000 0.242 62 I C 2.355 178.470 176.117 -0.003 0.000 1.088 62 I CA 1.112 62.422 61.300 0.016 0.000 1.357 62 I CB -0.237 37.779 38.000 0.026 0.000 1.051 62 I HN 0.161 nan 8.210 nan 0.000 0.409 63 V N 0.261 120.133 119.914 -0.070 0.000 2.295 63 V HA -0.333 3.788 4.120 0.001 0.000 0.246 63 V C 2.439 178.450 176.094 -0.139 0.000 1.049 63 V CA 2.034 64.273 62.300 -0.102 0.000 1.024 63 V CB -0.726 31.018 31.823 -0.131 0.000 0.648 63 V HN 0.503 nan 8.190 nan 0.000 0.447 64 Q N -0.320 119.342 119.800 -0.231 0.000 2.135 64 Q HA -0.223 4.118 4.340 0.001 0.000 0.204 64 Q C 2.255 178.213 176.000 -0.070 0.000 0.981 64 Q CA 2.262 57.959 55.803 -0.176 0.000 0.856 64 Q CB -0.181 28.431 28.738 -0.210 0.000 0.902 64 Q HN 0.680 nan 8.270 nan 0.000 0.425 65 T N 1.156 115.693 114.554 -0.028 0.000 2.746 65 T HA -0.137 4.214 4.350 0.001 0.000 0.267 65 T C 1.755 176.458 174.700 0.005 0.000 1.039 65 T CA 1.173 63.291 62.100 0.029 0.000 1.142 65 T CB -0.152 68.778 68.868 0.103 0.000 0.866 65 T HN 0.241 nan 8.240 nan 0.000 0.444 66 L N 0.547 121.756 121.223 -0.024 0.000 2.093 66 L HA -0.047 4.294 4.340 0.001 0.000 0.208 66 L C 2.620 179.422 176.870 -0.113 0.000 1.085 66 L CA 0.695 55.461 54.840 -0.123 0.000 0.755 66 L CB -0.479 41.514 42.059 -0.110 0.000 0.904 66 L HN 0.139 nan 8.230 nan 0.000 0.435 67 V N 0.163 120.028 119.914 -0.081 0.000 2.358 67 V HA -0.293 3.827 4.120 0.001 0.000 0.246 67 V C 2.340 178.401 176.094 -0.055 0.000 1.047 67 V CA 1.999 64.258 62.300 -0.068 0.000 1.035 67 V CB -0.797 30.989 31.823 -0.062 0.000 0.658 67 V HN 0.604 nan 8.190 nan 0.000 0.452 68 N N 0.376 119.049 118.700 -0.045 0.000 2.149 68 N HA -0.189 4.551 4.740 0.001 0.000 0.188 68 N C 1.868 177.354 175.510 -0.040 0.000 1.019 68 N CA 1.886 54.918 53.050 -0.030 0.000 0.857 68 N CB -0.019 38.460 38.487 -0.013 0.000 0.997 68 N HN 0.451 nan 8.380 nan 0.000 0.426 69 S N -0.115 115.545 115.700 -0.066 0.000 2.400 69 S HA -0.059 4.412 4.470 0.001 0.000 0.232 69 S C 1.969 176.519 174.600 -0.084 0.000 1.025 69 S CA 0.878 59.022 58.200 -0.093 0.000 0.993 69 S CB -0.017 63.067 63.200 -0.192 0.000 0.808 69 S HN 0.224 nan 8.310 nan 0.000 0.478 70 V N 0.996 120.862 119.914 -0.080 0.000 2.725 70 V HA 0.179 4.299 4.120 0.001 0.000 0.247 70 V C 0.556 176.624 176.094 -0.044 0.000 1.058 70 V CA 0.654 62.914 62.300 -0.066 0.000 1.080 70 V CB -0.212 31.571 31.823 -0.068 0.000 0.713 70 V HN 0.391 nan 8.190 nan 0.000 0.465 71 N N -0.748 117.930 118.700 -0.037 0.000 2.616 71 N HA 0.054 4.795 4.740 0.001 0.000 0.281 71 N C 0.576 176.074 175.510 -0.019 0.000 1.145 71 N CA 0.562 53.597 53.050 -0.025 0.000 0.919 71 N CB 1.957 40.431 38.487 -0.021 0.000 1.509 71 N HN 0.104 nan 8.380 nan 0.000 0.537 72 S N 2.252 117.944 115.700 -0.014 0.000 2.603 72 S HA 0.001 4.471 4.470 0.001 0.000 0.229 72 S C 1.251 175.849 174.600 -0.003 0.000 0.972 72 S CA 0.395 58.590 58.200 -0.008 0.000 0.935 72 S CB -0.002 63.195 63.200 -0.005 0.000 0.769 72 S HN 0.543 nan 8.310 nan 0.000 0.536 73 K N 0.572 120.969 120.400 -0.004 0.000 2.147 73 K HA 0.051 4.372 4.320 0.001 0.000 0.205 73 K C 0.173 176.774 176.600 0.002 0.000 1.049 73 K CA 0.580 56.867 56.287 -0.000 0.000 0.936 73 K CB -0.226 32.274 32.500 -0.001 0.000 0.722 73 K HN 0.401 nan 8.250 nan 0.000 0.446 74 I N 3.772 124.341 120.570 -0.001 0.000 2.436 74 I HA 0.083 4.253 4.170 0.001 0.000 0.289 74 I C -2.134 173.985 176.117 0.003 0.000 1.083 74 I CA -3.252 58.049 61.300 0.001 0.000 1.372 74 I CB -0.008 37.987 38.000 -0.007 0.000 1.408 74 I HN -0.093 nan 8.210 nan 0.000 0.516 75 P HA 0.101 nan 4.420 nan 0.000 0.269 75 P C -0.229 177.079 177.300 0.013 0.000 1.215 75 P CA -0.418 62.690 63.100 0.013 0.000 0.780 75 P CB 0.795 32.507 31.700 0.020 0.000 0.898 76 K N 0.823 121.230 120.400 0.012 0.000 2.380 76 K HA 0.323 4.644 4.320 0.001 0.000 0.267 76 K C 0.779 177.391 176.600 0.020 0.000 0.990 76 K CA -0.319 55.976 56.287 0.014 0.000 0.946 76 K CB 0.194 32.702 32.500 0.013 0.000 0.937 76 K HN 0.527 nan 8.250 nan 0.000 0.491 77 A N 1.337 124.171 122.820 0.023 0.000 2.475 77 A HA -0.001 4.319 4.320 0.001 0.000 0.239 77 A C -0.086 177.512 177.584 0.022 0.000 1.087 77 A CA -0.216 51.841 52.037 0.034 0.000 0.779 77 A CB 0.250 19.270 19.000 0.033 0.000 1.036 77 A HN 0.798 nan 8.150 nan 0.000 0.506 78 C N 0.131 119.448 119.300 0.028 0.000 2.493 78 C HA 0.569 5.029 4.460 0.001 0.000 0.326 78 C C 0.316 175.318 174.990 0.019 0.000 1.200 78 C CA -0.684 58.344 59.018 0.017 0.000 1.739 78 C CB 0.466 28.222 27.740 0.026 0.000 2.300 78 C HN 0.965 nan 8.230 nan 0.000 0.500 79 c N 6.626 125.231 118.600 0.009 0.000 2.373 79 c HA 0.710 5.281 4.570 0.001 0.000 0.354 79 c C 0.089 174.216 174.090 0.061 0.000 1.249 79 c CA 0.063 56.408 56.329 0.027 0.000 1.784 79 c CB -1.831 40.689 42.510 0.016 0.000 2.408 79 c HN 0.843 nan 8.230 nan 0.000 0.542 80 V N 4.087 124.040 119.914 0.064 0.000 3.159 80 V HA 0.756 4.877 4.120 0.001 0.000 0.308 80 V C -2.960 173.181 176.094 0.079 0.000 1.190 80 V CA -2.491 59.858 62.300 0.081 0.000 1.037 80 V CB 1.626 33.490 31.823 0.068 0.000 1.060 80 V HN 0.580 nan 8.190 nan 0.000 0.437 81 P HA 0.277 nan 4.420 nan 0.000 0.271 81 P C 0.573 177.911 177.300 0.063 0.000 1.220 81 P CA 0.410 63.560 63.100 0.083 0.000 0.768 81 P CB 0.763 32.527 31.700 0.107 0.000 0.848 82 T N -0.917 113.665 114.554 0.048 0.000 3.010 82 T HA 0.192 4.542 4.350 0.001 0.000 0.257 82 T C 0.225 174.947 174.700 0.036 0.000 1.020 82 T CA -0.021 62.102 62.100 0.038 0.000 0.938 82 T CB 0.205 69.089 68.868 0.028 0.000 1.049 82 T HN 0.412 nan 8.240 nan 0.000 0.522 83 E N 0.464 120.687 120.200 0.039 0.000 2.304 83 E HA 0.581 4.932 4.350 0.001 0.000 0.277 83 E C -1.990 174.643 176.600 0.054 0.000 0.898 83 E CA -0.761 55.662 56.400 0.039 0.000 0.764 83 E CB 1.683 31.397 29.700 0.023 0.000 1.216 83 E HN 0.200 nan 8.360 nan 0.000 0.419 84 L N 1.878 123.140 121.223 0.066 0.000 2.350 84 L HA 0.587 4.927 4.340 0.001 0.000 0.260 84 L C -0.344 176.580 176.870 0.090 0.000 1.015 84 L CA -0.595 54.300 54.840 0.092 0.000 0.821 84 L CB 2.113 44.238 42.059 0.110 0.000 1.370 84 L HN 0.618 nan 8.230 nan 0.000 0.416 85 S N -0.061 115.707 115.700 0.115 0.000 2.671 85 S HA 0.974 5.444 4.470 0.001 0.000 0.299 85 S C -0.643 174.027 174.600 0.116 0.000 1.116 85 S CA -0.513 57.750 58.200 0.105 0.000 0.912 85 S CB 1.876 65.137 63.200 0.102 0.000 1.130 85 S HN 0.840 nan 8.310 nan 0.000 0.501 86 A N 0.676 123.552 122.820 0.093 0.000 2.269 86 A HA 0.874 5.194 4.320 0.001 0.000 0.319 86 A C -0.088 177.538 177.584 0.070 0.000 1.110 86 A CA -1.025 51.062 52.037 0.084 0.000 0.847 86 A CB 0.131 19.171 19.000 0.065 0.000 1.161 86 A HN 1.446 nan 8.150 nan 0.000 0.497 87 I N -2.141 118.458 120.570 0.048 0.000 2.865 87 I HA 0.637 4.807 4.170 0.001 0.000 0.302 87 I C -0.406 175.744 176.117 0.054 0.000 1.140 87 I CA -0.564 60.745 61.300 0.016 0.000 1.021 87 I CB 2.318 40.248 38.000 -0.117 0.000 1.233 87 I HN 0.339 nan 8.210 nan 0.000 0.427 88 S N 5.691 121.419 115.700 0.047 0.000 2.545 88 S HA 0.645 5.115 4.470 0.001 0.000 0.275 88 S C -0.289 174.352 174.600 0.068 0.000 1.299 88 S CA -0.479 57.756 58.200 0.058 0.000 1.048 88 S CB 0.662 63.885 63.200 0.038 0.000 0.938 88 S HN 0.526 nan 8.310 nan 0.000 0.496 89 M N 2.861 122.528 119.600 0.112 0.000 2.501 89 M HA 0.472 4.952 4.480 0.001 0.000 0.293 89 M C -1.695 174.652 176.300 0.078 0.000 1.192 89 M CA -0.795 54.557 55.300 0.087 0.000 0.886 89 M CB 1.935 34.585 32.600 0.083 0.000 1.710 89 M HN 0.342 nan 8.290 nan 0.000 0.457 90 L N 3.659 124.885 121.223 0.006 0.000 2.333 90 L HA 0.673 5.013 4.340 0.001 0.000 0.280 90 L C -1.285 175.535 176.870 -0.082 0.000 1.004 90 L CA -0.307 54.502 54.840 -0.052 0.000 0.820 90 L CB 1.282 43.309 42.059 -0.053 0.000 1.247 90 L HN 0.628 nan 8.230 nan 0.000 0.416 91 Y N 2.606 122.770 120.300 -0.226 0.000 2.644 91 Y HA 0.774 5.324 4.550 0.001 0.000 0.338 91 Y C -1.767 174.046 175.900 -0.145 0.000 1.119 91 Y CA -1.605 56.281 58.100 -0.357 0.000 1.060 91 Y CB 1.164 39.183 38.460 -0.734 0.000 1.294 91 Y HN 0.306 nan 8.280 nan 0.000 0.472 92 L N 3.554 124.842 121.223 0.108 0.000 2.272 92 L HA 0.354 4.694 4.340 0.001 0.000 0.289 92 L C -0.473 176.616 176.870 0.365 0.000 1.032 92 L CA -0.814 54.113 54.840 0.145 0.000 0.810 92 L CB 1.010 43.162 42.059 0.156 0.000 1.205 92 L HN 0.815 nan 8.230 nan 0.000 0.422 93 D N 1.185 121.688 120.400 0.172 0.000 2.398 93 D HA -0.055 4.585 4.640 0.001 0.000 0.264 93 D C 0.815 177.194 176.300 0.132 0.000 1.263 93 D CA -0.431 53.700 54.000 0.220 0.000 1.037 93 D CB 0.539 41.402 40.800 0.104 0.000 1.101 93 D HN 0.545 nan 8.370 nan 0.000 0.551 94 E N -1.186 119.064 120.200 0.083 0.000 2.331 94 E HA -0.171 4.180 4.350 0.001 0.000 0.199 94 E C 0.354 176.968 176.600 0.024 0.000 1.008 94 E CA 0.660 57.079 56.400 0.031 0.000 0.843 94 E CB -0.023 29.684 29.700 0.012 0.000 0.761 94 E HN 0.339 nan 8.360 nan 0.000 0.507 95 N N 0.570 119.286 118.700 0.027 0.000 2.273 95 N HA 0.014 4.755 4.740 0.001 0.000 0.231 95 N C -0.719 174.801 175.510 0.017 0.000 1.134 95 N CA 0.081 53.141 53.050 0.016 0.000 0.856 95 N CB 0.802 39.293 38.487 0.007 0.000 1.068 95 N HN 0.150 nan 8.380 nan 0.000 0.510 96 E N 0.504 120.723 120.200 0.033 0.000 2.722 96 E HA -0.193 4.158 4.350 0.001 0.000 0.265 96 E C -0.637 175.969 176.600 0.011 0.000 1.081 96 E CA 0.902 57.322 56.400 0.034 0.000 0.781 96 E CB -0.653 29.064 29.700 0.029 0.000 1.372 96 E HN 0.373 nan 8.360 nan 0.000 0.423 97 K N 0.882 121.279 120.400 -0.005 0.000 2.172 97 K HA 0.339 4.660 4.320 0.001 0.000 0.276 97 K C 0.177 176.727 176.600 -0.083 0.000 1.013 97 K CA -0.274 55.990 56.287 -0.037 0.000 0.913 97 K CB 2.054 34.530 32.500 -0.040 0.000 1.055 97 K HN 0.046 nan 8.250 nan 0.000 0.461 98 V N 2.189 122.042 119.914 -0.101 0.000 2.614 98 V HA 0.256 4.377 4.120 0.001 0.000 0.291 98 V C -0.456 175.490 176.094 -0.246 0.000 1.049 98 V CA -0.227 61.971 62.300 -0.169 0.000 1.038 98 V CB 1.171 32.923 31.823 -0.118 0.000 0.980 98 V HN 0.394 nan 8.190 nan 0.000 0.481 99 V N 6.944 126.593 119.914 -0.441 0.000 2.588 99 V HA 0.481 4.601 4.120 0.001 0.000 0.304 99 V C -0.309 175.531 176.094 -0.422 0.000 1.042 99 V CA -0.630 61.362 62.300 -0.513 0.000 0.877 99 V CB 1.464 32.753 31.823 -0.889 0.000 0.996 99 V HN 0.992 nan 8.190 nan 0.000 0.425 100 L N 4.898 125.987 121.223 -0.225 0.000 2.295 100 L HA 0.717 5.058 4.340 0.001 0.000 0.285 100 L C -0.419 176.400 176.870 -0.086 0.000 1.035 100 L CA 0.230 54.997 54.840 -0.122 0.000 0.806 100 L CB 1.037 43.046 42.059 -0.082 0.000 1.214 100 L HN 0.740 nan 8.230 nan 0.000 0.426 101 K N 3.736 124.118 120.400 -0.029 0.000 2.525 101 K HA 0.431 4.752 4.320 0.001 0.000 0.254 101 K C -1.226 175.324 176.600 -0.083 0.000 0.934 101 K CA -0.495 55.728 56.287 -0.106 0.000 0.802 101 K CB 1.298 33.658 32.500 -0.234 0.000 1.295 101 K HN 0.768 nan 8.250 nan 0.000 0.433 102 N N 3.107 121.739 118.700 -0.113 0.000 2.406 102 N HA 0.146 4.887 4.740 0.001 0.000 0.251 102 N C -1.390 174.057 175.510 -0.104 0.000 1.069 102 N CA -0.387 52.636 53.050 -0.045 0.000 0.947 102 N CB 0.526 38.998 38.487 -0.024 0.000 1.111 102 N HN 0.297 nan 8.380 nan 0.000 0.497 103 Y N 1.877 122.161 120.300 -0.027 0.000 2.365 103 Y HA 0.079 4.630 4.550 0.000 0.000 0.340 103 Y C 0.730 176.626 175.900 -0.008 0.000 1.016 103 Y CA -0.502 57.583 58.100 -0.025 0.000 1.196 103 Y CB 0.561 38.986 38.460 -0.058 0.000 1.167 103 Y HN 0.305 nan 8.280 nan 0.000 0.509 104 Q N 2.382 122.254 119.800 0.120 0.000 2.368 104 Q HA 0.083 4.423 4.340 0.001 0.000 0.237 104 Q C 0.024 176.100 176.000 0.126 0.000 0.987 104 Q CA -0.097 55.764 55.803 0.097 0.000 0.896 104 Q CB 0.552 29.325 28.738 0.059 0.000 1.241 104 Q HN 0.729 nan 8.270 nan 0.000 0.485 105 D N 0.724 121.192 120.400 0.113 0.000 2.746 105 D HA -0.171 4.469 4.640 0.001 0.000 0.236 105 D C 0.441 176.835 176.300 0.156 0.000 1.129 105 D CA 0.505 54.580 54.000 0.124 0.000 0.691 105 D CB -0.341 40.525 40.800 0.109 0.000 1.077 105 D HN 0.449 nan 8.370 nan 0.000 0.432 106 M N -0.943 118.759 119.600 0.170 0.000 2.534 106 M HA 0.088 4.568 4.480 0.001 0.000 0.263 106 M C 0.753 177.265 176.300 0.354 0.000 1.152 106 M CA 0.696 56.126 55.300 0.218 0.000 1.145 106 M CB 0.704 33.343 32.600 0.066 0.000 1.333 106 M HN -0.129 nan 8.290 nan 0.000 0.477 107 V N 1.372 121.468 119.914 0.304 0.000 2.444 107 V HA 0.292 4.413 4.120 0.001 0.000 0.294 107 V C -0.072 176.192 176.094 0.283 0.000 1.022 107 V CA -1.063 61.461 62.300 0.373 0.000 0.850 107 V CB 2.290 34.341 31.823 0.379 0.000 0.992 107 V HN -0.111 nan 8.190 nan 0.000 0.426 108 V N 5.215 125.315 119.914 0.310 0.000 2.450 108 V HA 0.112 4.232 4.120 0.001 0.000 0.281 108 V C 1.176 177.291 176.094 0.035 0.000 1.019 108 V CA 0.294 62.699 62.300 0.174 0.000 1.062 108 V CB 0.484 32.416 31.823 0.182 0.000 0.979 108 V HN 0.932 nan 8.190 nan 0.000 0.477 109 E N 3.365 123.572 120.200 0.013 0.000 2.307 109 E HA 0.215 4.566 4.350 0.001 0.000 0.195 109 E C 0.916 177.468 176.600 -0.080 0.000 0.975 109 E CA 0.704 57.071 56.400 -0.055 0.000 0.878 109 E CB 1.044 30.741 29.700 -0.006 0.000 0.845 109 E HN 0.788 nan 8.360 nan 0.000 0.488 110 G N -0.028 108.751 108.800 -0.035 0.000 2.733 110 G HA2 0.451 4.412 3.960 0.001 0.000 0.297 110 G HA3 0.451 4.412 3.960 0.001 0.000 0.297 110 G C -0.953 173.949 174.900 0.003 0.000 1.422 110 G CA -0.492 44.592 45.100 -0.027 0.000 0.942 110 G HN 0.048 nan 8.290 nan 0.000 0.510 111 c N -0.080 118.524 118.600 0.007 0.000 2.454 111 c HA 1.069 5.639 4.570 0.001 0.000 0.336 111 c C 0.854 174.963 174.090 0.031 0.000 1.189 111 c CA 0.191 56.538 56.329 0.030 0.000 1.877 111 c CB 1.186 43.715 42.510 0.033 0.000 2.348 111 c HN 1.213 nan 8.230 nan 0.000 0.508 112 G N -0.147 108.669 108.800 0.027 0.000 2.645 112 G HA2 0.599 4.559 3.960 0.001 0.000 0.292 112 G HA3 0.599 4.559 3.960 0.001 0.000 0.292 112 G C -1.758 173.146 174.900 0.005 0.000 1.415 112 G CA -0.297 44.806 45.100 0.003 0.000 0.785 112 G HN 0.786 nan 8.290 nan 0.000 0.483 113 c N 0.743 119.336 118.600 -0.012 0.000 2.303 113 c HA 0.905 5.475 4.570 0.001 0.000 0.326 113 c C 0.215 174.316 174.090 0.019 0.000 1.285 113 c CA -0.825 55.505 56.329 0.001 0.000 1.675 113 c CB 0.381 42.882 42.510 -0.015 0.000 2.289 113 c HN 0.635 nan 8.230 nan 0.000 0.512 114 R N 0.000 120.522 120.500 0.037 0.000 2.786 114 R HA 0.000 4.340 4.340 0.001 0.000 0.208 114 R CA 0.000 56.134 56.100 0.057 0.000 0.921 114 R CB 0.000 30.328 30.300 0.046 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535