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 3l5w_1_I DATA FIRST_RESID 7 DATA SEQUENCE STALRELIEE LVNITQXXXA PLcNGSMVWS INLTAGMYcA ALESLINVSG DATA SEQUENCE cSAIEKTQRM LSGFcPHKVS AGQFSSLHVR DTKIEVAQFV KDLLLHLKKL DATA SEQUENCE FREG 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.719 174.600 0.199 0.000 1.055 7 S CA 0.000 58.283 58.200 0.138 0.000 1.107 7 S CB 0.000 63.332 63.200 0.220 0.000 0.593 8 T N 3.281 117.916 114.554 0.135 0.000 2.788 8 T HA -0.055 4.295 4.350 0.000 0.000 0.268 8 T C 2.171 176.953 174.700 0.137 0.000 1.044 8 T CA 1.583 63.759 62.100 0.126 0.000 1.139 8 T CB -0.408 68.500 68.868 0.067 0.000 0.867 8 T HN 0.799 nan 8.240 nan 0.000 0.454 9 A N 1.603 124.496 122.820 0.121 0.000 1.877 9 A HA -0.003 4.317 4.320 0.000 0.000 0.216 9 A C 2.264 180.070 177.584 0.370 0.000 1.186 9 A CA 1.338 53.446 52.037 0.118 0.000 0.620 9 A CB -0.877 18.038 19.000 -0.140 0.000 0.822 9 A HN 0.390 nan 8.150 nan 0.000 0.443 10 L N 0.060 121.588 121.223 0.508 0.000 2.042 10 L HA -0.144 4.196 4.340 0.000 0.000 0.210 10 L C 2.427 179.461 176.870 0.273 0.000 1.076 10 L CA 2.656 57.763 54.840 0.444 0.000 0.749 10 L CB -0.771 41.530 42.059 0.403 0.000 0.893 10 L HN 0.487 nan 8.230 nan 0.000 0.432 11 R N -0.355 120.304 120.500 0.265 0.000 2.081 11 R HA -0.139 4.201 4.340 0.000 0.000 0.235 11 R C 2.112 178.444 176.300 0.053 0.000 1.131 11 R CA 1.550 57.710 56.100 0.100 0.000 0.960 11 R CB -0.393 30.007 30.300 0.166 0.000 0.856 11 R HN 0.436 nan 8.270 nan 0.000 0.436 12 E N 0.511 120.770 120.200 0.099 0.000 2.085 12 E HA -0.223 4.127 4.350 0.000 0.000 0.194 12 E C 1.947 178.594 176.600 0.079 0.000 0.994 12 E CA 1.420 57.865 56.400 0.074 0.000 0.801 12 E CB -0.386 29.360 29.700 0.076 0.000 0.743 12 E HN 0.306 nan 8.360 nan 0.000 0.453 13 L N 1.132 122.435 121.223 0.133 0.000 2.017 13 L HA -0.123 4.217 4.340 0.000 0.000 0.208 13 L C 2.287 179.197 176.870 0.066 0.000 1.073 13 L CA 1.357 56.275 54.840 0.131 0.000 0.745 13 L CB -0.542 41.648 42.059 0.217 0.000 0.894 13 L HN 0.036 nan 8.230 nan 0.000 0.432 14 I N -0.265 120.325 120.570 0.033 0.000 2.118 14 I HA -0.351 3.819 4.170 0.000 0.000 0.241 14 I C 2.459 178.555 176.117 -0.034 0.000 1.070 14 I CA 1.805 63.087 61.300 -0.029 0.000 1.327 14 I CB -0.487 37.442 38.000 -0.119 0.000 1.034 14 I HN 0.378 nan 8.210 nan 0.000 0.405 15 E N 0.189 120.368 120.200 -0.034 0.000 2.118 15 E HA -0.303 4.047 4.350 0.000 0.000 0.195 15 E C 2.035 178.633 176.600 -0.004 0.000 0.992 15 E CA 1.536 57.920 56.400 -0.026 0.000 0.804 15 E CB -0.116 29.573 29.700 -0.020 0.000 0.741 15 E HN 0.413 nan 8.360 nan 0.000 0.458 16 E N 1.183 121.392 120.200 0.015 0.000 2.072 16 E HA -0.133 4.217 4.350 0.000 0.000 0.191 16 E C 2.010 178.622 176.600 0.021 0.000 0.985 16 E CA 0.831 57.245 56.400 0.023 0.000 0.801 16 E CB -0.193 29.531 29.700 0.039 0.000 0.750 16 E HN 0.188 nan 8.360 nan 0.000 0.452 17 L N -0.240 120.997 121.223 0.023 0.000 2.017 17 L HA -0.175 4.166 4.340 0.000 0.000 0.208 17 L C 2.469 179.343 176.870 0.007 0.000 1.073 17 L CA 1.145 55.998 54.840 0.021 0.000 0.745 17 L CB -0.714 41.358 42.059 0.023 0.000 0.894 17 L HN 0.102 nan 8.230 nan 0.000 0.432 18 V N 0.466 120.375 119.914 -0.007 0.000 2.282 18 V HA -0.359 3.761 4.120 0.000 0.000 0.249 18 V C 2.426 178.515 176.094 -0.007 0.000 1.057 18 V CA 2.322 64.614 62.300 -0.014 0.000 1.032 18 V CB -0.868 30.938 31.823 -0.029 0.000 0.645 18 V HN 0.609 nan 8.190 nan 0.000 0.447 19 N N 0.910 119.608 118.700 -0.003 0.000 2.069 19 N HA -0.183 4.557 4.740 0.000 0.000 0.191 19 N C 1.925 177.437 175.510 0.004 0.000 1.031 19 N CA 2.348 55.398 53.050 -0.000 0.000 0.852 19 N CB -0.086 38.403 38.487 0.003 0.000 1.018 19 N HN 0.700 nan 8.380 nan 0.000 0.423 20 I N -0.976 119.599 120.570 0.009 0.000 2.928 20 I HA 0.021 4.191 4.170 0.000 0.000 0.266 20 I C 1.424 177.547 176.117 0.010 0.000 1.234 20 I CA 1.253 62.559 61.300 0.011 0.000 1.483 20 I CB -0.366 37.644 38.000 0.018 0.000 1.097 20 I HN 0.046 nan 8.210 nan 0.000 0.455 21 T N -1.447 113.112 114.554 0.009 0.000 3.092 21 T HA 0.180 4.530 4.350 0.000 0.000 0.258 21 T C 0.872 175.573 174.700 0.002 0.000 1.031 21 T CA -0.502 61.603 62.100 0.008 0.000 0.925 21 T CB -0.230 68.644 68.868 0.010 0.000 1.036 21 T HN 0.666 nan 8.240 nan 0.000 0.544 27 P HA 0.194 nan 4.420 nan 0.000 0.269 27 P C 1.154 178.452 177.300 -0.003 0.000 1.263 27 P CA -0.300 62.799 63.100 -0.003 0.000 0.813 27 P CB 0.799 32.495 31.700 -0.006 0.000 0.868 28 L N 4.928 126.152 121.223 0.002 0.000 2.013 28 L HA -0.225 4.115 4.340 0.000 0.000 0.239 28 L C 0.893 177.762 176.870 -0.003 0.000 1.100 28 L CA 1.923 56.765 54.840 0.004 0.000 0.826 28 L CB -1.175 40.892 42.059 0.014 0.000 0.921 28 L HN 0.427 nan 8.230 nan 0.000 0.445 29 c N 1.466 120.060 118.600 -0.009 0.000 2.878 29 c HA 0.312 4.882 4.570 0.000 0.000 0.313 29 c C 0.232 174.306 174.090 -0.025 0.000 1.397 29 c CA -1.077 55.241 56.329 -0.019 0.000 1.636 29 c CB -1.966 40.528 42.510 -0.027 0.000 2.075 29 c HN 0.635 nan 8.230 nan 0.000 0.518 30 N N 1.693 120.381 118.700 -0.020 0.000 2.745 30 N HA -0.228 4.512 4.740 0.000 0.000 0.271 30 N C 1.002 176.495 175.510 -0.029 0.000 0.960 30 N CA 1.295 54.333 53.050 -0.021 0.000 0.833 30 N CB -0.758 37.719 38.487 -0.018 0.000 0.919 30 N HN 1.169 nan 8.380 nan 0.000 0.566 31 G N -1.175 107.605 108.800 -0.034 0.000 2.212 31 G HA2 -0.265 3.695 3.960 0.000 0.000 0.255 31 G HA3 -0.265 3.695 3.960 0.000 0.000 0.255 31 G C -0.171 174.694 174.900 -0.059 0.000 1.062 31 G CA 0.221 45.294 45.100 -0.044 0.000 0.815 31 G HN 0.498 nan 8.290 nan 0.000 0.497 32 S N 0.474 116.134 115.700 -0.066 0.000 2.509 32 S HA 0.847 5.317 4.470 0.000 0.000 0.297 32 S C 0.324 174.853 174.600 -0.118 0.000 1.118 32 S CA -0.677 57.469 58.200 -0.090 0.000 1.074 32 S CB 1.294 64.445 63.200 -0.082 0.000 1.038 32 S HN 0.353 nan 8.310 nan 0.000 0.498 33 M N 3.324 122.822 119.600 -0.170 0.000 2.456 33 M HA 0.552 5.032 4.480 0.000 0.000 0.324 33 M C -0.367 175.739 176.300 -0.322 0.000 1.124 33 M CA -0.856 54.306 55.300 -0.232 0.000 0.959 33 M CB 1.195 33.630 32.600 -0.274 0.000 1.692 33 M HN 0.513 nan 8.290 nan 0.000 0.444 34 V N -0.923 118.789 119.914 -0.336 0.000 3.046 34 V HA 0.702 4.822 4.120 0.000 0.000 0.316 34 V C -1.372 174.481 176.094 -0.401 0.000 1.104 34 V CA -1.027 61.025 62.300 -0.413 0.000 1.006 34 V CB 1.762 33.306 31.823 -0.465 0.000 1.058 34 V HN 0.904 nan 8.190 nan 0.000 0.440 35 W N 1.592 122.754 121.300 -0.231 0.000 2.218 35 W HA 0.591 5.251 4.660 0.000 0.000 0.326 35 W C 1.168 177.712 176.519 0.041 0.000 1.276 35 W CA 0.407 57.661 57.345 -0.152 0.000 1.210 35 W CB 1.053 30.282 29.460 -0.386 0.000 1.143 35 W HN 0.941 nan 8.180 nan 0.000 0.563 36 S N 2.500 118.431 115.700 0.386 0.000 2.596 36 S HA 0.660 5.130 4.470 0.000 0.000 0.260 36 S C -0.460 174.348 174.600 0.347 0.000 1.336 36 S CA -0.278 58.158 58.200 0.395 0.000 0.993 36 S CB 0.486 63.830 63.200 0.239 0.000 0.923 36 S HN 0.340 nan 8.310 nan 0.000 0.567 37 I N -1.224 119.498 120.570 0.253 0.000 3.279 37 I HA 0.467 4.637 4.170 0.000 0.000 0.315 37 I C -0.710 175.430 176.117 0.039 0.000 1.225 37 I CA -1.169 60.221 61.300 0.150 0.000 0.947 37 I CB 0.905 39.005 38.000 0.167 0.000 1.293 37 I HN 0.587 nan 8.210 nan 0.000 0.468 38 N N 1.653 120.362 118.700 0.015 0.000 2.406 38 N HA 0.260 5.000 4.740 0.000 0.000 0.265 38 N C 0.140 175.602 175.510 -0.081 0.000 1.203 38 N CA 0.258 53.292 53.050 -0.026 0.000 0.945 38 N CB 0.356 38.838 38.487 -0.009 0.000 1.165 38 N HN 0.723 nan 8.380 nan 0.000 0.485 39 L N 2.045 123.146 121.223 -0.204 0.000 2.558 39 L HA 0.039 4.379 4.340 0.000 0.000 0.225 39 L C 1.850 178.561 176.870 -0.264 0.000 1.128 39 L CA 0.320 54.948 54.840 -0.355 0.000 0.868 39 L CB -0.034 41.554 42.059 -0.785 0.000 1.006 39 L HN 0.503 nan 8.230 nan 0.000 0.454 40 T N -0.290 114.203 114.554 -0.101 0.000 3.085 40 T HA 0.177 4.527 4.350 0.000 0.000 0.263 40 T C 0.646 175.333 174.700 -0.023 0.000 1.127 40 T CA 0.467 62.565 62.100 -0.003 0.000 1.103 40 T CB -0.011 68.888 68.868 0.051 0.000 0.921 40 T HN 0.274 nan 8.240 nan 0.000 0.510 41 A N -0.158 122.641 122.820 -0.036 0.000 2.310 41 A HA 0.628 4.948 4.320 0.000 0.000 0.304 41 A C 0.911 178.489 177.584 -0.011 0.000 1.231 41 A CA -0.118 51.910 52.037 -0.015 0.000 0.799 41 A CB 0.236 19.234 19.000 -0.003 0.000 1.162 41 A HN 0.616 nan 8.150 nan 0.000 0.486 42 G N 2.925 111.726 108.800 0.002 0.000 2.372 42 G HA2 -0.293 3.667 3.960 0.000 0.000 0.297 42 G HA3 -0.293 3.667 3.960 0.000 0.000 0.297 42 G C 0.778 175.672 174.900 -0.010 0.000 1.005 42 G CA 0.694 45.813 45.100 0.030 0.000 1.173 42 G HN 1.323 nan 8.290 nan 0.000 0.511 43 M N -0.597 118.930 119.600 -0.121 0.000 2.088 43 M HA -0.231 4.249 4.480 0.000 0.000 0.256 43 M C 2.250 178.448 176.300 -0.169 0.000 1.071 43 M CA 2.522 57.679 55.300 -0.238 0.000 1.097 43 M CB -0.202 32.136 32.600 -0.436 0.000 1.315 43 M HN 0.524 nan 8.290 nan 0.000 0.406 44 Y N -0.165 120.113 120.300 -0.036 0.000 2.145 44 Y HA -0.285 4.265 4.550 0.001 0.000 0.286 44 Y C 2.730 178.648 175.900 0.029 0.000 1.145 44 Y CA 1.481 59.569 58.100 -0.020 0.000 1.148 44 Y CB -0.861 37.599 38.460 0.000 0.000 0.981 44 Y HN 0.437 nan 8.280 nan 0.000 0.507 45 c N -0.406 118.309 118.600 0.191 0.000 2.446 45 c HA -0.148 4.422 4.570 0.000 0.000 0.277 45 c C 3.021 177.194 174.090 0.138 0.000 1.275 45 c CA 0.787 57.188 56.329 0.120 0.000 1.727 45 c CB -1.518 41.065 42.510 0.122 0.000 2.010 45 c HN 0.638 nan 8.230 nan 0.000 0.486 46 A N 0.925 123.817 122.820 0.120 0.000 1.892 46 A HA -0.049 4.271 4.320 0.000 0.000 0.218 46 A C 2.382 180.072 177.584 0.176 0.000 1.188 46 A CA 2.421 54.529 52.037 0.119 0.000 0.631 46 A CB -1.018 18.022 19.000 0.066 0.000 0.822 46 A HN 0.599 nan 8.150 nan 0.000 0.447 47 A N -0.972 121.958 122.820 0.183 0.000 1.898 47 A HA 0.017 4.337 4.320 0.000 0.000 0.216 47 A C 2.122 179.826 177.584 0.200 0.000 1.181 47 A CA 1.710 53.929 52.037 0.304 0.000 0.620 47 A CB -0.561 18.576 19.000 0.228 0.000 0.819 47 A HN 0.592 nan 8.150 nan 0.000 0.442 48 L N -0.001 121.313 121.223 0.151 0.000 2.027 48 L HA -0.122 4.218 4.340 0.000 0.000 0.206 48 L C 2.254 179.169 176.870 0.074 0.000 1.074 48 L CA 2.108 57.011 54.840 0.104 0.000 0.745 48 L CB -0.768 41.349 42.059 0.098 0.000 0.898 48 L HN 0.370 nan 8.230 nan 0.000 0.433 49 E N -0.282 119.975 120.200 0.096 0.000 2.070 49 E HA -0.193 4.157 4.350 0.000 0.000 0.197 49 E C 2.108 178.733 176.600 0.041 0.000 1.004 49 E CA 1.731 58.182 56.400 0.085 0.000 0.805 49 E CB -0.387 29.378 29.700 0.108 0.000 0.744 49 E HN 0.559 nan 8.360 nan 0.000 0.451 50 S N 0.335 116.043 115.700 0.014 0.000 2.489 50 S HA 0.033 4.503 4.470 0.000 0.000 0.228 50 S C 1.964 176.394 174.600 -0.283 0.000 0.995 50 S CA 0.449 58.570 58.200 -0.131 0.000 0.934 50 S CB 0.118 63.171 63.200 -0.246 0.000 0.771 50 S HN 0.146 nan 8.310 nan 0.000 0.522 51 L N -0.112 121.002 121.223 -0.182 0.000 2.638 51 L HA 0.370 4.710 4.340 0.000 0.000 0.232 51 L C 1.662 178.489 176.870 -0.071 0.000 1.099 51 L CA 0.050 54.790 54.840 -0.168 0.000 0.883 51 L CB -0.019 41.979 42.059 -0.101 0.000 1.136 51 L HN 0.196 nan 8.230 nan 0.000 0.492 52 I N 0.566 121.118 120.570 -0.029 0.000 2.756 52 I HA -0.185 3.985 4.170 0.000 0.000 0.262 52 I C 1.633 177.746 176.117 -0.007 0.000 1.225 52 I CA 1.391 62.690 61.300 -0.001 0.000 1.472 52 I CB -0.164 37.852 38.000 0.026 0.000 1.094 52 I HN 0.265 nan 8.210 nan 0.000 0.454 53 N N -0.302 118.385 118.700 -0.022 0.000 2.236 53 N HA 0.125 4.865 4.740 0.000 0.000 0.196 53 N C -0.062 175.428 175.510 -0.035 0.000 1.114 53 N CA 0.077 53.118 53.050 -0.016 0.000 0.859 53 N CB 0.577 39.065 38.487 0.001 0.000 0.982 53 N HN 0.068 nan 8.380 nan 0.000 0.493 54 V N 2.452 122.334 119.914 -0.054 0.000 2.458 54 V HA -0.031 4.089 4.120 0.000 0.000 0.287 54 V C 1.575 177.648 176.094 -0.034 0.000 1.009 54 V CA 0.381 62.647 62.300 -0.058 0.000 1.091 54 V CB 0.739 32.520 31.823 -0.069 0.000 0.960 54 V HN 0.285 nan 8.190 nan 0.000 0.476 55 S N 3.001 118.683 115.700 -0.030 0.000 2.502 55 S HA 0.167 4.637 4.470 0.000 0.000 0.215 55 S C 1.253 175.844 174.600 -0.015 0.000 1.009 55 S CA 0.418 58.608 58.200 -0.018 0.000 0.908 55 S CB 0.566 63.758 63.200 -0.013 0.000 0.801 55 S HN 0.864 nan 8.310 nan 0.000 0.505 56 G N 0.410 109.199 108.800 -0.019 0.000 4.432 56 G HA2 0.407 4.367 3.960 0.000 0.000 0.294 56 G HA3 0.407 4.367 3.960 0.000 0.000 0.294 56 G C -0.583 174.308 174.900 -0.014 0.000 1.141 56 G CA -0.264 44.827 45.100 -0.015 0.000 0.895 56 G HN 0.453 nan 8.290 nan 0.000 0.548 57 c N 1.870 120.462 118.600 -0.014 0.000 2.437 57 c HA 0.566 5.136 4.570 0.000 0.000 0.307 57 c C 1.879 175.966 174.090 -0.006 0.000 1.093 57 c CA -0.008 56.314 56.329 -0.012 0.000 1.463 57 c CB -0.059 42.440 42.510 -0.017 0.000 1.926 57 c HN 0.469 nan 8.230 nan 0.000 0.420 58 S N 3.555 119.252 115.700 -0.003 0.000 2.447 58 S HA -0.065 4.405 4.470 0.000 0.000 0.233 58 S C 1.870 176.472 174.600 0.003 0.000 1.006 58 S CA 1.087 59.287 58.200 0.000 0.000 0.957 58 S CB -0.173 63.027 63.200 0.000 0.000 0.773 58 S HN 1.129 nan 8.310 nan 0.000 0.507 59 A N 0.972 123.793 122.820 0.003 0.000 2.070 59 A HA 0.141 4.461 4.320 0.000 0.000 0.220 59 A C 1.965 179.555 177.584 0.011 0.000 1.159 59 A CA 1.161 53.202 52.037 0.006 0.000 0.656 59 A CB -0.535 18.468 19.000 0.005 0.000 0.800 59 A HN 0.538 nan 8.150 nan 0.000 0.453 60 I N -0.848 119.728 120.570 0.010 0.000 3.860 60 I HA 0.093 4.263 4.170 0.000 0.000 0.319 60 I C 1.695 177.824 176.117 0.019 0.000 1.279 60 I CA 0.351 61.660 61.300 0.016 0.000 1.220 60 I CB -0.146 37.858 38.000 0.007 0.000 1.027 60 I HN 0.343 nan 8.210 nan 0.000 0.428 61 E N 0.486 120.695 120.200 0.014 0.000 2.038 61 E HA -0.304 4.046 4.350 0.000 0.000 0.195 61 E C 1.998 178.611 176.600 0.022 0.000 1.000 61 E CA 1.531 57.941 56.400 0.015 0.000 0.803 61 E CB -0.097 29.610 29.700 0.010 0.000 0.750 61 E HN 0.351 nan 8.360 nan 0.000 0.448 62 K N 0.336 120.749 120.400 0.023 0.000 2.032 62 K HA -0.167 4.153 4.320 0.000 0.000 0.209 62 K C 2.162 178.787 176.600 0.042 0.000 1.048 62 K CA 1.849 58.152 56.287 0.027 0.000 0.927 62 K CB -0.128 32.386 32.500 0.024 0.000 0.712 62 K HN 0.011 nan 8.250 nan 0.000 0.441 63 T N 1.366 115.949 114.554 0.048 0.000 2.624 63 T HA -0.232 4.118 4.350 0.000 0.000 0.268 63 T C 1.807 176.554 174.700 0.078 0.000 1.041 63 T CA 1.956 64.098 62.100 0.069 0.000 1.159 63 T CB -0.288 68.621 68.868 0.067 0.000 0.863 63 T HN 0.415 nan 8.240 nan 0.000 0.434 64 Q N 0.284 120.118 119.800 0.058 0.000 2.077 64 Q HA -0.127 4.213 4.340 0.000 0.000 0.206 64 Q C 2.671 178.703 176.000 0.054 0.000 0.989 64 Q CA 1.464 57.300 55.803 0.055 0.000 0.853 64 Q CB -0.199 28.560 28.738 0.034 0.000 0.907 64 Q HN 0.462 nan 8.270 nan 0.000 0.418 65 R N 0.037 120.561 120.500 0.040 0.000 2.073 65 R HA -0.088 4.252 4.340 0.000 0.000 0.234 65 R C 2.318 178.636 176.300 0.030 0.000 1.134 65 R CA 1.548 57.663 56.100 0.025 0.000 0.952 65 R CB -0.250 30.058 30.300 0.014 0.000 0.850 65 R HN 0.298 nan 8.270 nan 0.000 0.433 66 M N 0.467 120.100 119.600 0.056 0.000 2.108 66 M HA -0.195 4.285 4.480 0.000 0.000 0.261 66 M C 2.192 178.598 176.300 0.176 0.000 1.066 66 M CA 1.640 56.994 55.300 0.090 0.000 1.107 66 M CB -0.255 32.421 32.600 0.127 0.000 1.356 66 M HN 0.144 nan 8.290 nan 0.000 0.406 67 L N -0.367 120.971 121.223 0.192 0.000 2.141 67 L HA -0.172 4.169 4.340 0.000 0.000 0.209 67 L C 2.721 179.695 176.870 0.173 0.000 1.094 67 L CA 1.318 56.313 54.840 0.258 0.000 0.763 67 L CB -0.663 41.520 42.059 0.206 0.000 0.908 67 L HN 0.419 nan 8.230 nan 0.000 0.437 68 S N -0.425 115.318 115.700 0.071 0.000 2.447 68 S HA -0.097 4.373 4.470 0.000 0.000 0.233 68 S C 2.010 176.575 174.600 -0.058 0.000 1.006 68 S CA 0.859 59.063 58.200 0.006 0.000 0.957 68 S CB -0.682 62.516 63.200 -0.002 0.000 0.773 68 S HN 0.425 nan 8.310 nan 0.000 0.507 69 G N -0.015 108.713 108.800 -0.120 0.000 2.484 69 G HA2 0.053 4.013 3.960 0.000 0.000 0.218 69 G HA3 0.053 4.013 3.960 0.000 0.000 0.218 69 G C 0.898 175.534 174.900 -0.439 0.000 1.130 69 G CA 0.363 45.284 45.100 -0.299 0.000 0.784 69 G HN 0.610 nan 8.290 nan 0.000 0.543 70 F N -0.429 119.369 119.950 -0.253 0.000 2.746 70 F HA 0.338 4.865 4.527 0.000 0.000 0.297 70 F C 1.409 177.074 175.800 -0.225 0.000 1.113 70 F CA -0.911 56.846 58.000 -0.405 0.000 1.367 70 F CB 0.183 38.548 39.000 -1.059 0.000 1.111 70 F HN -0.010 nan 8.300 nan 0.000 0.590 71 c N 3.863 122.466 118.600 0.005 0.000 2.347 71 c HA 0.351 4.921 4.570 0.000 0.000 0.353 71 c C -1.013 172.999 174.090 -0.130 0.000 1.273 71 c CA -1.590 54.692 56.329 -0.079 0.000 1.861 71 c CB 0.266 42.663 42.510 -0.187 0.000 2.420 71 c HN 0.151 nan 8.230 nan 0.000 0.542 72 P HA 0.136 nan 4.420 nan 0.000 0.256 72 P C -0.618 176.708 177.300 0.042 0.000 1.384 72 P CA 0.600 63.691 63.100 -0.014 0.000 0.879 72 P CB -0.296 31.433 31.700 0.048 0.000 1.403 73 H N -2.715 116.379 119.070 0.041 0.000 2.980 73 H HA 0.554 5.110 4.556 -0.000 0.000 0.367 73 H C -0.510 174.839 175.328 0.035 0.000 1.206 73 H CA -1.333 54.736 56.048 0.034 0.000 1.126 73 H CB 1.058 30.842 29.762 0.037 0.000 1.838 73 H HN -0.308 nan 8.280 nan 0.000 0.552 74 K N 1.514 122.027 120.400 0.187 0.000 2.350 74 K HA 0.345 4.665 4.320 0.000 0.000 0.279 74 K C -1.046 175.676 176.600 0.203 0.000 1.027 74 K CA -0.488 55.873 56.287 0.123 0.000 0.969 74 K CB 0.579 33.132 32.500 0.088 0.000 0.954 74 K HN 0.475 nan 8.250 nan 0.000 0.474 75 V N 4.119 124.104 119.914 0.118 0.000 2.334 75 V HA 0.173 4.293 4.120 0.000 0.000 0.281 75 V C -0.579 175.567 176.094 0.087 0.000 1.016 75 V CA -0.606 61.774 62.300 0.133 0.000 0.832 75 V CB 1.279 33.164 31.823 0.103 0.000 0.999 75 V HN 0.798 nan 8.190 nan 0.000 0.439 76 S N 3.434 119.186 115.700 0.086 0.000 2.565 76 S HA 0.791 5.261 4.470 0.000 0.000 0.290 76 S C 0.411 175.045 174.600 0.057 0.000 1.150 76 S CA -0.420 57.817 58.200 0.062 0.000 1.058 76 S CB 1.833 65.067 63.200 0.058 0.000 1.032 76 S HN 0.970 nan 8.310 nan 0.000 0.510 77 A N 1.024 123.871 122.820 0.045 0.000 2.366 77 A HA 0.607 4.927 4.320 0.000 0.000 0.249 77 A C 1.392 179.005 177.584 0.048 0.000 1.084 77 A CA 0.113 52.175 52.037 0.041 0.000 0.794 77 A CB -0.920 18.098 19.000 0.030 0.000 1.034 77 A HN 1.935 nan 8.150 nan 0.000 0.491 78 G N -0.375 108.457 108.800 0.053 0.000 2.153 78 G HA2 -0.184 3.776 3.960 0.000 0.000 0.252 78 G HA3 -0.184 3.776 3.960 0.000 0.000 0.252 78 G C 0.094 175.045 174.900 0.084 0.000 0.994 78 G CA 0.509 45.648 45.100 0.064 0.000 0.698 78 G HN 0.798 nan 8.290 nan 0.000 0.521 79 Q N -0.939 118.913 119.800 0.086 0.000 2.227 79 Q HA 0.596 4.936 4.340 0.000 0.000 0.245 79 Q C 0.020 176.103 176.000 0.137 0.000 0.926 79 Q CA -1.007 54.860 55.803 0.107 0.000 0.895 79 Q CB 1.264 30.053 28.738 0.084 0.000 1.230 79 Q HN 0.348 nan 8.270 nan 0.000 0.450 80 F N 0.634 120.597 119.950 0.021 0.000 2.427 80 F HA 0.116 4.643 4.527 -0.000 0.000 0.352 80 F C 0.587 176.383 175.800 -0.007 0.000 1.100 80 F CA 0.512 58.518 58.000 0.010 0.000 1.191 80 F CB 0.790 39.786 39.000 -0.007 0.000 1.128 80 F HN 0.427 nan 8.300 nan 0.000 0.533 81 S N 2.105 117.292 115.700 -0.855 0.000 3.142 81 S HA 0.266 4.736 4.470 0.000 0.000 0.223 81 S C -0.263 173.643 174.600 -1.157 0.000 0.939 81 S CA 0.378 58.156 58.200 -0.704 0.000 0.826 81 S CB 0.193 63.161 63.200 -0.386 0.000 0.823 81 S HN 0.769 nan 8.310 nan 0.000 0.612 82 S N 0.454 115.332 115.700 -1.370 0.000 2.703 82 S HA 0.394 4.864 4.470 0.000 0.000 0.273 82 S C -0.279 173.882 174.600 -0.732 0.000 1.178 82 S CA -0.674 56.916 58.200 -1.017 0.000 0.838 82 S CB 0.545 63.311 63.200 -0.723 0.000 1.178 82 S HN 0.475 nan 8.310 nan 0.000 0.494 83 L N -1.530 119.487 121.223 -0.343 0.000 2.629 83 L HA 0.582 4.922 4.340 0.000 0.000 0.230 83 L C 0.045 176.714 176.870 -0.336 0.000 1.151 83 L CA 0.135 54.859 54.840 -0.193 0.000 0.924 83 L CB -1.487 40.558 42.059 -0.022 0.000 1.137 83 L HN 0.905 nan 8.230 nan 0.000 0.457 84 H N -1.599 117.127 119.070 -0.572 0.000 2.677 84 H HA -0.136 4.420 4.556 0.000 0.000 0.321 84 H C 1.167 176.241 175.328 -0.424 0.000 1.171 84 H CA 0.523 56.140 56.048 -0.717 0.000 1.139 84 H CB -1.819 26.922 29.762 -1.702 0.000 1.515 84 H HN 0.361 nan 8.280 nan 0.000 0.423 85 V N -0.299 119.515 119.914 -0.167 0.000 2.307 85 V HA -0.281 3.839 4.120 0.000 0.000 0.245 85 V C 2.437 178.529 176.094 -0.002 0.000 1.045 85 V CA 2.162 64.428 62.300 -0.058 0.000 1.024 85 V CB -0.378 31.417 31.823 -0.047 0.000 0.651 85 V HN 0.679 nan 8.190 nan 0.000 0.449 86 R N 0.680 121.173 120.500 -0.012 0.000 2.200 86 R HA 0.061 4.401 4.340 0.000 0.000 0.208 86 R C 0.568 176.914 176.300 0.076 0.000 1.033 86 R CA 0.454 56.571 56.100 0.027 0.000 1.000 86 R CB -0.554 29.752 30.300 0.010 0.000 0.906 86 R HN 0.408 nan 8.270 nan 0.000 0.462 87 D N 1.079 121.532 120.400 0.088 0.000 2.352 87 D HA 0.041 4.681 4.640 0.000 0.000 0.238 87 D C -0.352 176.167 176.300 0.365 0.000 1.286 87 D CA 0.757 54.890 54.000 0.222 0.000 0.923 87 D CB 1.035 41.993 40.800 0.263 0.000 1.146 87 D HN 0.061 nan 8.370 nan 0.000 0.471 88 T N -0.104 114.736 114.554 0.477 0.000 3.041 88 T HA 0.137 4.487 4.350 0.000 0.000 0.321 88 T C -1.128 173.664 174.700 0.153 0.000 1.184 88 T CA -0.884 61.413 62.100 0.327 0.000 1.050 88 T CB 1.006 69.976 68.868 0.170 0.000 1.159 88 T HN 0.032 nan 8.240 nan 0.000 0.469 89 K N 4.420 124.729 120.400 -0.152 0.000 2.339 89 K HA 0.450 4.770 4.320 0.000 0.000 0.286 89 K C 0.283 176.774 176.600 -0.181 0.000 1.050 89 K CA -0.198 55.841 56.287 -0.413 0.000 0.956 89 K CB 0.329 32.457 32.500 -0.620 0.000 0.990 89 K HN 0.699 nan 8.250 nan 0.000 0.475 90 I N -1.431 119.055 120.570 -0.140 0.000 3.145 90 I HA 0.412 4.582 4.170 0.000 0.000 0.313 90 I C -0.185 175.895 176.117 -0.063 0.000 1.122 90 I CA -1.207 60.063 61.300 -0.050 0.000 0.987 90 I CB 1.845 39.870 38.000 0.042 0.000 1.236 90 I HN 0.326 nan 8.210 nan 0.000 0.453 91 E N 1.281 121.464 120.200 -0.028 0.000 2.398 91 E HA 0.096 4.446 4.350 0.000 0.000 0.263 91 E C 0.858 177.464 176.600 0.010 0.000 1.046 91 E CA -0.333 56.050 56.400 -0.028 0.000 0.908 91 E CB 1.701 31.392 29.700 -0.014 0.000 0.963 91 E HN 0.496 nan 8.360 nan 0.000 0.431 92 V N 3.000 122.903 119.914 -0.018 0.000 2.324 92 V HA -0.358 3.762 4.120 0.000 0.000 0.250 92 V C 2.049 178.195 176.094 0.086 0.000 1.060 92 V CA 2.439 64.745 62.300 0.011 0.000 1.042 92 V CB -0.769 31.036 31.823 -0.029 0.000 0.650 92 V HN 0.876 nan 8.190 nan 0.000 0.450 93 A N -0.838 122.011 122.820 0.049 0.000 1.908 93 A HA -0.313 4.007 4.320 0.000 0.000 0.218 93 A C 2.190 179.812 177.584 0.063 0.000 1.181 93 A CA 2.135 54.201 52.037 0.050 0.000 0.627 93 A CB -0.480 18.534 19.000 0.023 0.000 0.818 93 A HN 0.666 nan 8.150 nan 0.000 0.445 94 Q N -2.019 117.821 119.800 0.067 0.000 2.079 94 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 94 Q C 1.961 178.009 176.000 0.079 0.000 0.974 94 Q CA 1.510 57.348 55.803 0.058 0.000 0.840 94 Q CB -0.299 28.471 28.738 0.053 0.000 0.898 94 Q HN 0.734 nan 8.270 nan 0.000 0.430 95 F N 0.903 120.845 119.950 -0.014 0.000 2.075 95 F HA -0.238 4.289 4.527 0.000 0.000 0.297 95 F C 2.091 177.888 175.800 -0.005 0.000 1.113 95 F CA 1.229 59.223 58.000 -0.010 0.000 1.218 95 F CB -0.190 38.799 39.000 -0.018 0.000 0.984 95 F HN -0.202 nan 8.300 nan 0.000 0.472 96 V N 0.469 120.528 119.914 0.243 0.000 2.343 96 V HA -0.312 3.808 4.120 0.000 0.000 0.247 96 V C 2.299 178.409 176.094 0.027 0.000 1.051 96 V CA 2.199 64.584 62.300 0.141 0.000 1.036 96 V CB -0.697 31.207 31.823 0.136 0.000 0.654 96 V HN 0.278 nan 8.190 nan 0.000 0.451 97 K N -0.408 120.003 120.400 0.017 0.000 2.097 97 K HA -0.206 4.114 4.320 0.000 0.000 0.206 97 K C 2.061 178.643 176.600 -0.031 0.000 1.049 97 K CA 1.599 57.882 56.287 -0.007 0.000 0.933 97 K CB -0.281 32.218 32.500 -0.001 0.000 0.717 97 K HN 0.446 nan 8.250 nan 0.000 0.442 98 D N 0.875 121.236 120.400 -0.065 0.000 2.084 98 D HA -0.157 4.483 4.640 0.000 0.000 0.194 98 D C 1.945 178.227 176.300 -0.030 0.000 0.990 98 D CA 0.865 54.823 54.000 -0.071 0.000 0.826 98 D CB 0.023 40.720 40.800 -0.171 0.000 0.971 98 D HN -0.008 nan 8.370 nan 0.000 0.453 99 L N 1.121 122.231 121.223 -0.187 0.000 2.013 99 L HA -0.200 4.140 4.340 0.000 0.000 0.212 99 L C 2.354 179.204 176.870 -0.034 0.000 1.073 99 L CA 1.450 56.194 54.840 -0.160 0.000 0.753 99 L CB -1.040 40.929 42.059 -0.152 0.000 0.890 99 L HN 0.081 nan 8.230 nan 0.000 0.432 100 L N -0.734 120.474 121.223 -0.024 0.000 2.013 100 L HA -0.244 4.096 4.340 0.000 0.000 0.212 100 L C 2.420 179.278 176.870 -0.020 0.000 1.073 100 L CA 1.986 56.815 54.840 -0.017 0.000 0.753 100 L CB -0.808 41.240 42.059 -0.018 0.000 0.890 100 L HN 0.353 nan 8.230 nan 0.000 0.432 101 L N -1.376 119.833 121.223 -0.023 0.000 2.013 101 L HA -0.308 4.032 4.340 0.000 0.000 0.212 101 L C 2.530 179.343 176.870 -0.095 0.000 1.073 101 L CA 1.711 56.511 54.840 -0.066 0.000 0.753 101 L CB -0.810 41.190 42.059 -0.099 0.000 0.890 101 L HN 0.385 nan 8.230 nan 0.000 0.432 102 H N -0.702 118.303 119.070 -0.108 0.000 2.387 102 H HA -0.109 4.447 4.556 -0.001 0.000 0.299 102 H C 2.227 177.481 175.328 -0.123 0.000 1.090 102 H CA 1.326 57.299 56.048 -0.124 0.000 1.332 102 H CB -0.037 29.621 29.762 -0.173 0.000 1.386 102 H HN 0.192 nan 8.280 nan 0.000 0.516 103 L N 0.122 121.349 121.223 0.006 0.000 2.072 103 L HA -0.143 4.197 4.340 0.000 0.000 0.205 103 L C 2.187 179.077 176.870 0.033 0.000 1.079 103 L CA 1.218 56.043 54.840 -0.024 0.000 0.752 103 L CB -0.302 41.739 42.059 -0.029 0.000 0.906 103 L HN 0.214 nan 8.230 nan 0.000 0.436 104 K N 0.349 120.755 120.400 0.009 0.000 2.063 104 K HA -0.243 4.077 4.320 0.000 0.000 0.208 104 K C 2.171 178.824 176.600 0.088 0.000 1.048 104 K CA 1.466 57.771 56.287 0.029 0.000 0.928 104 K CB -0.104 32.381 32.500 -0.025 0.000 0.713 104 K HN 0.158 nan 8.250 nan 0.000 0.442 105 K N 1.179 121.592 120.400 0.022 0.000 2.057 105 K HA -0.102 4.218 4.320 0.000 0.000 0.207 105 K C 2.035 178.659 176.600 0.040 0.000 1.049 105 K CA 0.968 57.262 56.287 0.011 0.000 0.931 105 K CB 0.017 32.483 32.500 -0.058 0.000 0.714 105 K HN 0.059 nan 8.250 nan 0.000 0.440 106 L N 0.338 121.585 121.223 0.040 0.000 2.083 106 L HA -0.183 4.157 4.340 0.000 0.000 0.209 106 L C 2.376 179.304 176.870 0.096 0.000 1.083 106 L CA 1.275 56.142 54.840 0.046 0.000 0.752 106 L CB -0.522 41.549 42.059 0.020 0.000 0.899 106 L HN 0.261 nan 8.230 nan 0.000 0.433 107 F N 1.022 120.974 119.950 0.003 0.000 2.102 107 F HA -0.198 4.328 4.527 -0.000 0.000 0.298 107 F C 2.780 178.587 175.800 0.012 0.000 1.105 107 F CA 1.517 59.528 58.000 0.019 0.000 1.239 107 F CB -0.145 38.865 39.000 0.018 0.000 0.991 107 F HN -0.126 nan 8.300 nan 0.000 0.474 108 R N 0.193 120.807 120.500 0.190 0.000 2.092 108 R HA -0.139 4.201 4.340 0.000 0.000 0.231 108 R C 2.095 178.389 176.300 -0.011 0.000 1.119 108 R CA 1.736 57.891 56.100 0.091 0.000 0.970 108 R CB -0.449 29.913 30.300 0.104 0.000 0.864 108 R HN 0.441 nan 8.270 nan 0.000 0.440 109 E N -0.243 119.952 120.200 -0.008 0.000 2.152 109 E HA 0.012 4.362 4.350 0.000 0.000 0.192 109 E C 0.790 177.360 176.600 -0.051 0.000 0.983 109 E CA 0.540 56.926 56.400 -0.024 0.000 0.818 109 E CB 0.133 29.827 29.700 -0.010 0.000 0.758 109 E HN 0.421 nan 8.360 nan 0.000 0.467 110 G N 0.000 108.748 108.800 -0.087 0.000 5.446 110 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 110 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 110 G CA 0.000 45.033 45.100 -0.112 0.000 0.502 110 G HN 0.000 nan 8.290 nan 0.000 0.925