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 1rd9_1_G DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 1 T CB 0.000 68.869 68.868 0.001 0.000 0.612 2 P HA 0.327 nan 4.420 nan 0.000 0.271 2 P C 0.392 177.693 177.300 0.001 0.000 1.216 2 P CA -0.330 62.772 63.100 0.002 0.000 0.776 2 P CB 1.053 32.759 31.700 0.010 0.000 0.881 3 Q N 0.978 120.776 119.800 -0.003 0.000 2.398 3 Q HA 0.035 4.376 4.340 0.003 0.000 0.204 3 Q C 0.235 176.231 176.000 -0.006 0.000 0.932 3 Q CA 0.802 56.602 55.803 -0.004 0.000 0.916 3 Q CB 0.069 28.804 28.738 -0.006 0.000 1.024 3 Q HN 0.751 nan 8.270 nan 0.000 0.504 4 N N -2.172 116.523 118.700 -0.008 0.000 3.020 4 N HA 0.129 4.871 4.740 0.003 0.000 0.248 4 N C -0.009 175.491 175.510 -0.016 0.000 1.480 4 N CA -0.608 52.434 53.050 -0.012 0.000 0.874 4 N CB 0.158 38.636 38.487 -0.014 0.000 1.433 4 N HN -0.125 nan 8.380 nan 0.000 0.530 5 I N -0.459 120.096 120.570 -0.025 0.000 2.394 5 I HA -0.182 3.990 4.170 0.003 0.000 0.251 5 I C 0.977 177.070 176.117 -0.041 0.000 1.136 5 I CA 1.442 62.719 61.300 -0.038 0.000 1.425 5 I CB -0.090 37.879 38.000 -0.051 0.000 1.079 5 I HN 0.722 nan 8.210 nan 0.000 0.425 6 T N 0.615 115.147 114.554 -0.036 0.000 2.737 6 T HA -0.162 4.190 4.350 0.003 0.000 0.265 6 T C 1.427 176.112 174.700 -0.024 0.000 1.038 6 T CA 1.676 63.754 62.100 -0.036 0.000 1.144 6 T CB -0.293 68.555 68.868 -0.033 0.000 0.866 6 T HN 0.383 nan 8.240 nan 0.000 0.434 7 D N 0.974 121.364 120.400 -0.017 0.000 2.144 7 D HA -0.018 4.624 4.640 0.003 0.000 0.199 7 D C 2.051 178.352 176.300 0.002 0.000 0.984 7 D CA 0.475 54.469 54.000 -0.011 0.000 0.834 7 D CB -0.494 40.299 40.800 -0.011 0.000 0.955 7 D HN 0.248 nan 8.370 nan 0.000 0.465 8 L N 0.111 121.342 121.223 0.012 0.000 2.017 8 L HA -0.199 4.142 4.340 0.003 0.000 0.208 8 L C 2.480 179.416 176.870 0.110 0.000 1.073 8 L CA 1.370 56.245 54.840 0.058 0.000 0.745 8 L CB -0.277 41.805 42.059 0.039 0.000 0.894 8 L HN 0.103 nan 8.230 nan 0.000 0.432 9 c N -0.081 118.535 118.600 0.027 0.000 2.413 9 c HA -0.144 4.427 4.570 0.003 0.000 0.277 9 c C 2.928 177.056 174.090 0.062 0.000 1.265 9 c CA 0.852 57.182 56.329 0.002 0.000 1.752 9 c CB -1.117 41.343 42.510 -0.084 0.000 1.998 9 c HN 0.680 nan 8.230 nan 0.000 0.489 10 A N -0.544 122.291 122.820 0.025 0.000 2.209 10 A HA -0.061 4.261 4.320 0.003 0.000 0.212 10 A C 1.880 179.449 177.584 -0.024 0.000 1.158 10 A CA 0.989 53.030 52.037 0.006 0.000 0.742 10 A CB -0.519 18.474 19.000 -0.010 0.000 0.790 10 A HN 0.791 nan 8.150 nan 0.000 0.472 11 E N -1.640 118.535 120.200 -0.041 0.000 2.481 11 E HA 0.010 4.362 4.350 0.003 0.000 0.195 11 E C -0.800 175.511 176.600 -0.482 0.000 1.047 11 E CA 0.239 56.481 56.400 -0.263 0.000 0.867 11 E CB 0.064 29.546 29.700 -0.363 0.000 0.858 11 E HN 0.763 nan 8.360 nan 0.000 0.513 12 Y N -0.435 119.806 120.300 -0.098 0.000 2.485 12 Y HA 0.283 4.834 4.550 0.003 0.000 0.345 12 Y C 0.188 176.072 175.900 -0.028 0.000 0.998 12 Y CA -0.944 57.111 58.100 -0.075 0.000 1.059 12 Y CB 1.104 39.567 38.460 0.004 0.000 1.234 12 Y HN -0.086 nan 8.280 nan 0.000 0.461 13 H N 0.623 119.840 119.070 0.245 0.000 2.607 13 H HA 0.165 4.722 4.556 0.003 0.000 0.367 13 H C -0.100 175.373 175.328 0.242 0.000 1.181 13 H CA -0.043 56.113 56.048 0.180 0.000 1.402 13 H CB 0.301 30.145 29.762 0.136 0.000 1.474 13 H HN 0.731 nan 8.280 nan 0.000 0.596 14 N N -0.440 118.439 118.700 0.298 0.000 2.725 14 N HA -0.194 4.547 4.740 0.003 0.000 0.249 14 N C -0.938 174.683 175.510 0.185 0.000 1.103 14 N CA 0.720 53.908 53.050 0.229 0.000 0.707 14 N CB -0.822 37.838 38.487 0.289 0.000 1.043 14 N HN 0.690 nan 8.380 nan 0.000 0.553 15 T N -2.376 112.225 114.554 0.078 0.000 2.930 15 T HA 0.661 5.012 4.350 0.003 0.000 0.290 15 T C -0.516 174.133 174.700 -0.084 0.000 1.052 15 T CA -0.852 61.200 62.100 -0.079 0.000 1.017 15 T CB 2.765 71.519 68.868 -0.190 0.000 1.137 15 T HN 0.289 nan 8.240 nan 0.000 0.511 16 Q N 0.695 120.409 119.800 -0.142 0.000 2.482 16 Q HA 0.557 4.898 4.340 0.003 0.000 0.286 16 Q C -1.728 174.153 176.000 -0.198 0.000 1.007 16 Q CA -1.204 54.502 55.803 -0.162 0.000 0.801 16 Q CB 1.641 30.263 28.738 -0.193 0.000 1.455 16 Q HN 0.581 nan 8.270 nan 0.000 0.398 17 I N 2.603 123.056 120.570 -0.196 0.000 2.331 17 I HA 0.306 4.478 4.170 0.003 0.000 0.292 17 I C -0.266 175.700 176.117 -0.252 0.000 0.998 17 I CA -0.384 60.813 61.300 -0.172 0.000 1.267 17 I CB 0.889 38.822 38.000 -0.110 0.000 1.386 17 I HN 0.648 nan 8.210 nan 0.000 0.476 18 H N 4.577 123.622 119.070 -0.042 0.000 2.476 18 H HA 0.308 4.865 4.556 0.003 0.000 0.328 18 H C -0.370 174.893 175.328 -0.107 0.000 1.073 18 H CA -0.318 55.712 56.048 -0.029 0.000 1.229 18 H CB 1.541 31.322 29.762 0.032 0.000 1.432 18 H HN 0.392 nan 8.280 nan 0.000 0.477 19 T N 5.471 120.035 114.554 0.017 0.000 2.781 19 T HA 0.201 4.553 4.350 0.003 0.000 0.305 19 T C 1.549 176.204 174.700 -0.075 0.000 1.001 19 T CA -0.402 61.673 62.100 -0.042 0.000 0.950 19 T CB 0.563 69.413 68.868 -0.030 0.000 0.955 19 T HN 0.393 nan 8.240 nan 0.000 0.471 20 L N 2.261 123.387 121.223 -0.161 0.000 2.286 20 L HA 0.238 4.579 4.340 0.003 0.000 0.203 20 L C 0.963 177.763 176.870 -0.117 0.000 1.068 20 L CA -0.122 54.569 54.840 -0.249 0.000 0.811 20 L CB -0.163 41.502 42.059 -0.656 0.000 0.989 20 L HN 0.545 nan 8.230 nan 0.000 0.467 21 N N 2.095 120.752 118.700 -0.072 0.000 2.689 21 N HA -0.223 4.519 4.740 0.003 0.000 0.263 21 N C -0.725 174.804 175.510 0.030 0.000 0.987 21 N CA 1.129 54.172 53.050 -0.012 0.000 0.782 21 N CB -0.966 37.517 38.487 -0.008 0.000 0.903 21 N HN 0.408 nan 8.380 nan 0.000 0.547 22 D N -0.532 119.914 120.400 0.077 0.000 2.663 22 D HA 0.197 4.839 4.640 0.003 0.000 0.233 22 D C -0.698 175.785 176.300 0.304 0.000 1.240 22 D CA -0.695 53.410 54.000 0.176 0.000 0.774 22 D CB 1.101 42.028 40.800 0.212 0.000 1.443 22 D HN 0.206 nan 8.370 nan 0.000 0.441 23 K N 1.356 121.909 120.400 0.254 0.000 2.276 23 K HA 0.367 4.689 4.320 0.003 0.000 0.259 23 K C 0.163 176.929 176.600 0.275 0.000 1.001 23 K CA -0.444 55.981 56.287 0.230 0.000 0.927 23 K CB 0.656 33.223 32.500 0.111 0.000 0.969 23 K HN 0.384 nan 8.250 nan 0.000 0.490 24 I N 2.696 123.330 120.570 0.106 0.000 2.598 24 I HA -0.079 4.093 4.170 0.003 0.000 0.284 24 I C 0.938 177.125 176.117 0.118 0.000 1.140 24 I CA -0.129 61.075 61.300 -0.161 0.000 1.420 24 I CB 0.158 38.151 38.000 -0.010 0.000 1.387 24 I HN 0.682 nan 8.210 nan 0.000 0.553 25 F N 5.559 125.441 119.950 -0.112 0.000 2.234 25 F HA -0.035 4.494 4.527 0.003 0.000 0.296 25 F C 1.278 177.135 175.800 0.095 0.000 1.089 25 F CA 0.622 58.650 58.000 0.046 0.000 1.343 25 F CB 0.288 39.297 39.000 0.014 0.000 1.040 25 F HN 0.530 nan 8.300 nan 0.000 0.498 26 S N -1.465 114.190 115.700 -0.074 0.000 2.541 26 S HA 0.423 4.895 4.470 0.003 0.000 0.271 26 S C -1.601 172.786 174.600 -0.356 0.000 1.133 26 S CA -0.614 57.401 58.200 -0.308 0.000 0.876 26 S CB 1.637 64.731 63.200 -0.176 0.000 1.105 26 S HN 0.207 nan 8.310 nan 0.000 0.470 27 Y N 1.265 121.132 120.300 -0.721 0.000 2.338 27 Y HA 0.640 5.191 4.550 0.002 0.000 0.333 27 Y C -0.929 174.766 175.900 -0.342 0.000 0.968 27 Y CA -0.115 57.667 58.100 -0.531 0.000 1.123 27 Y CB 2.077 40.114 38.460 -0.704 0.000 1.165 27 Y HN 0.884 nan 8.280 nan 0.000 0.452 28 T N 6.493 120.571 114.554 -0.793 0.000 2.841 28 T HA 0.456 4.808 4.350 0.003 0.000 0.283 28 T C -1.336 172.943 174.700 -0.701 0.000 1.000 28 T CA -0.844 60.922 62.100 -0.557 0.000 0.977 28 T CB 1.472 70.151 68.868 -0.315 0.000 0.979 28 T HN 0.726 nan 8.240 nan 0.000 0.446 29 E N 0.702 120.667 120.200 -0.392 0.000 2.356 29 E HA 0.673 5.025 4.350 0.003 0.000 0.275 29 E C -1.449 175.088 176.600 -0.104 0.000 0.904 29 E CA -0.872 55.386 56.400 -0.236 0.000 0.757 29 E CB 2.046 31.679 29.700 -0.112 0.000 1.232 29 E HN 0.441 nan 8.360 nan 0.000 0.442 30 S N 2.117 117.776 115.700 -0.069 0.000 2.536 30 S HA 0.404 4.875 4.470 0.003 0.000 0.287 30 S C -0.118 174.472 174.600 -0.018 0.000 1.101 30 S CA -0.801 57.375 58.200 -0.041 0.000 0.950 30 S CB 1.016 64.189 63.200 -0.045 0.000 1.056 30 S HN 0.632 nan 8.310 nan 0.000 0.481 31 L N 2.792 124.009 121.223 -0.010 0.000 2.728 31 L HA 0.733 5.075 4.340 0.003 0.000 0.238 31 L C 0.713 177.581 176.870 -0.004 0.000 1.143 31 L CA -0.257 54.582 54.840 -0.002 0.000 0.937 31 L CB -0.443 41.618 42.059 0.002 0.000 1.225 31 L HN 0.559 nan 8.230 nan 0.000 0.507 32 A N 0.785 123.600 122.820 -0.008 0.000 2.445 32 A HA 0.570 4.892 4.320 0.003 0.000 0.242 32 A C 0.949 178.530 177.584 -0.004 0.000 1.075 32 A CA 0.204 52.236 52.037 -0.007 0.000 0.777 32 A CB -0.297 18.696 19.000 -0.011 0.000 1.013 32 A HN 0.438 nan 8.150 nan 0.000 0.493 33 G N 0.872 109.670 108.800 -0.003 0.000 2.340 33 G HA2 0.406 4.367 3.960 0.003 0.000 0.245 33 G HA3 0.406 4.367 3.960 0.003 0.000 0.245 33 G C 0.488 175.387 174.900 -0.001 0.000 1.294 33 G CA 0.050 45.150 45.100 -0.001 0.000 0.896 33 G HN 0.920 nan 8.290 nan 0.000 0.522 34 K N 0.578 120.980 120.400 0.002 0.000 3.472 34 K HA -0.151 4.170 4.320 0.003 0.000 0.315 34 K C 0.663 177.265 176.600 0.003 0.000 1.320 34 K CA 1.088 57.377 56.287 0.003 0.000 0.962 34 K CB -0.893 31.607 32.500 0.001 0.000 1.251 34 K HN 0.590 nan 8.250 nan 0.000 0.443 35 R N 0.939 121.440 120.500 0.000 0.000 2.734 35 R HA 0.127 4.469 4.340 0.003 0.000 0.395 35 R C -0.728 175.569 176.300 -0.004 0.000 1.096 35 R CA -0.232 55.867 56.100 -0.003 0.000 1.071 35 R CB 0.465 30.759 30.300 -0.010 0.000 1.348 35 R HN 0.158 nan 8.270 nan 0.000 0.600 36 E N 2.412 122.615 120.200 0.004 0.000 1.865 36 E HA 0.192 4.543 4.350 0.003 0.000 0.269 36 E C 0.542 177.147 176.600 0.008 0.000 1.177 36 E CA 0.145 56.547 56.400 0.005 0.000 0.932 36 E CB 0.335 30.041 29.700 0.010 0.000 1.066 36 E HN 0.282 nan 8.360 nan 0.000 0.405 37 M N -0.544 119.053 119.600 -0.004 0.000 2.721 37 M HA 0.854 5.335 4.480 0.003 0.000 0.271 37 M C -1.595 174.679 176.300 -0.043 0.000 1.259 37 M CA -1.234 54.064 55.300 -0.004 0.000 0.835 37 M CB 1.834 34.434 32.600 0.001 0.000 1.689 37 M HN 0.161 nan 8.290 nan 0.000 0.470 38 A N 1.476 124.269 122.820 -0.046 0.000 2.374 38 A HA 0.941 5.263 4.320 0.003 0.000 0.317 38 A C -1.299 176.210 177.584 -0.125 0.000 1.094 38 A CA -0.814 51.130 52.037 -0.155 0.000 0.765 38 A CB 1.406 20.342 19.000 -0.108 0.000 1.268 38 A HN 0.827 nan 8.150 nan 0.000 0.438 39 I N 2.307 122.739 120.570 -0.231 0.000 2.533 39 I HA 0.479 4.651 4.170 0.003 0.000 0.290 39 I C -0.568 175.448 176.117 -0.169 0.000 1.056 39 I CA -0.485 60.738 61.300 -0.130 0.000 1.057 39 I CB 1.914 39.844 38.000 -0.118 0.000 1.240 39 I HN 0.719 nan 8.210 nan 0.000 0.423 40 I N 2.288 122.847 120.570 -0.018 0.000 2.740 40 I HA 0.847 5.019 4.170 0.003 0.000 0.303 40 I C -0.275 175.858 176.117 0.025 0.000 1.044 40 I CA -0.354 60.933 61.300 -0.022 0.000 1.064 40 I CB 2.359 40.381 38.000 0.036 0.000 1.249 40 I HN 0.598 nan 8.210 nan 0.000 0.433 41 T N 0.590 115.112 114.554 -0.054 0.000 2.916 41 T HA 0.695 5.047 4.350 0.003 0.000 0.292 41 T C -0.838 173.783 174.700 -0.132 0.000 1.064 41 T CA -0.549 61.568 62.100 0.027 0.000 1.011 41 T CB 1.700 70.621 68.868 0.088 0.000 1.152 41 T HN 0.474 nan 8.240 nan 0.000 0.510 42 F N 0.193 120.256 119.950 0.189 0.000 2.557 42 F HA 0.613 5.141 4.527 0.003 0.000 0.336 42 F C 1.789 177.582 175.800 -0.010 0.000 1.058 42 F CA -1.345 56.758 58.000 0.172 0.000 0.988 42 F CB 1.846 40.941 39.000 0.158 0.000 1.275 42 F HN 0.681 nan 8.300 nan 0.000 0.488 43 K N 0.883 121.348 120.400 0.107 0.000 2.152 43 K HA -0.199 4.123 4.320 0.003 0.000 0.206 43 K C 1.518 178.017 176.600 -0.168 0.000 1.048 43 K CA 1.738 57.868 56.287 -0.260 0.000 0.933 43 K CB -0.149 32.287 32.500 -0.107 0.000 0.721 43 K HN 0.655 nan 8.250 nan 0.000 0.447 44 N N -0.497 118.199 118.700 -0.007 0.000 2.571 44 N HA -0.031 4.710 4.740 0.003 0.000 0.189 44 N C 1.020 176.509 175.510 -0.036 0.000 1.154 44 N CA 1.228 54.268 53.050 -0.017 0.000 0.907 44 N CB 0.206 38.705 38.487 0.019 0.000 0.977 44 N HN 0.355 nan 8.380 nan 0.000 0.449 45 G N -1.144 107.629 108.800 -0.045 0.000 2.217 45 G HA2 -0.223 3.739 3.960 0.003 0.000 0.246 45 G HA3 -0.223 3.739 3.960 0.003 0.000 0.246 45 G C 0.271 175.130 174.900 -0.068 0.000 0.990 45 G CA 0.226 45.288 45.100 -0.065 0.000 0.627 45 G HN 0.840 nan 8.290 nan 0.000 0.522 46 A N 0.440 123.241 122.820 -0.030 0.000 2.546 46 A HA 0.572 4.894 4.320 0.003 0.000 0.243 46 A C 0.591 178.021 177.584 -0.257 0.000 1.063 46 A CA 1.697 53.618 52.037 -0.193 0.000 0.757 46 A CB 0.225 19.186 19.000 -0.066 0.000 0.991 46 A HN 0.886 nan 8.150 nan 0.000 0.503 47 T N 2.205 116.345 114.554 -0.690 0.000 2.876 47 T HA 0.689 5.041 4.350 0.003 0.000 0.289 47 T C -1.053 173.116 174.700 -0.886 0.000 1.014 47 T CA 0.026 61.822 62.100 -0.507 0.000 0.986 47 T CB 0.633 69.326 68.868 -0.293 0.000 1.021 47 T HN 0.402 nan 8.240 nan 0.000 0.458 48 F N 1.488 121.463 119.950 0.042 0.000 2.601 48 F HA 0.522 5.051 4.527 0.002 0.000 0.309 48 F C -0.100 175.739 175.800 0.065 0.000 1.089 48 F CA -1.115 56.934 58.000 0.080 0.000 0.940 48 F CB 2.096 41.180 39.000 0.140 0.000 1.273 48 F HN 0.484 nan 8.300 nan 0.000 0.450 49 Q N 0.509 120.474 119.800 0.275 0.000 2.348 49 Q HA 0.829 5.170 4.340 0.003 0.000 0.271 49 Q C -1.855 174.261 176.000 0.195 0.000 1.067 49 Q CA -1.137 54.769 55.803 0.172 0.000 0.839 49 Q CB 2.546 31.356 28.738 0.120 0.000 1.354 49 Q HN 0.442 nan 8.270 nan 0.000 0.447 50 V N 2.280 122.275 119.914 0.136 0.000 2.364 50 V HA 0.165 4.286 4.120 0.003 0.000 0.272 50 V C 0.058 176.221 176.094 0.116 0.000 1.036 50 V CA -0.496 61.886 62.300 0.136 0.000 0.880 50 V CB 0.704 32.590 31.823 0.106 0.000 0.991 50 V HN 0.787 nan 8.190 nan 0.000 0.460 51 E N 2.637 122.929 120.200 0.154 0.000 2.415 51 E HA 0.143 4.495 4.350 0.003 0.000 0.262 51 E C -0.294 176.383 176.600 0.128 0.000 1.038 51 E CA -0.372 56.115 56.400 0.144 0.000 0.921 51 E CB 1.039 30.852 29.700 0.188 0.000 0.950 51 E HN 0.491 nan 8.360 nan 0.000 0.438 52 V N 4.583 124.556 119.914 0.098 0.000 2.617 52 V HA -0.027 4.095 4.120 0.003 0.000 0.304 52 V C -1.989 174.199 176.094 0.157 0.000 1.040 52 V CA -0.952 61.399 62.300 0.084 0.000 1.149 52 V CB -0.054 31.800 31.823 0.050 0.000 0.914 52 V HN 0.616 nan 8.190 nan 0.000 0.487 53 P HA 0.322 nan 4.420 nan 0.000 0.264 53 P C 0.232 177.660 177.300 0.213 0.000 1.193 53 P CA 0.618 63.834 63.100 0.194 0.000 0.763 53 P CB 0.594 32.324 31.700 0.050 0.000 0.810 54 G N 0.430 109.414 108.800 0.307 0.000 2.749 54 G HA2 0.364 4.325 3.960 0.003 0.000 0.300 54 G HA3 0.364 4.325 3.960 0.003 0.000 0.300 54 G C 0.639 175.530 174.900 -0.016 0.000 1.352 54 G CA -0.251 44.878 45.100 0.048 0.000 0.789 54 G HN 0.319 nan 8.290 nan 0.000 0.509 55 S N -0.473 115.191 115.700 -0.061 0.000 2.507 55 S HA -0.142 4.330 4.470 0.003 0.000 0.235 55 S C 1.850 176.387 174.600 -0.105 0.000 0.988 55 S CA 1.608 59.774 58.200 -0.056 0.000 0.944 55 S CB -0.101 63.073 63.200 -0.045 0.000 0.762 55 S HN 0.712 nan 8.310 nan 0.000 0.526 56 Q N 1.114 120.778 119.800 -0.228 0.000 2.436 56 Q HA -0.003 4.339 4.340 0.003 0.000 0.209 56 Q C -0.282 175.551 176.000 -0.279 0.000 0.965 56 Q CA 0.803 56.424 55.803 -0.303 0.000 0.910 56 Q CB -0.667 27.798 28.738 -0.455 0.000 0.980 56 Q HN 0.768 nan 8.270 nan 0.000 0.491 57 H N 1.080 120.103 119.070 -0.079 0.000 2.472 57 H HA 0.481 5.039 4.556 0.003 0.000 0.335 57 H C 0.219 175.533 175.328 -0.023 0.000 1.136 57 H CA -0.856 55.158 56.048 -0.058 0.000 1.264 57 H CB 1.443 31.177 29.762 -0.046 0.000 1.486 57 H HN 0.247 nan 8.280 nan 0.000 0.517 58 I N -1.179 119.474 120.570 0.138 0.000 2.783 58 I HA 0.221 4.392 4.170 0.003 0.000 0.312 58 I C 0.871 177.028 176.117 0.068 0.000 0.988 58 I CA -0.706 60.644 61.300 0.083 0.000 1.182 58 I CB 1.317 39.361 38.000 0.073 0.000 1.368 58 I HN 0.536 nan 8.210 nan 0.000 0.511 59 D N 1.941 122.369 120.400 0.047 0.000 2.133 59 D HA -0.221 4.421 4.640 0.003 0.000 0.195 59 D C 2.095 178.411 176.300 0.026 0.000 0.997 59 D CA 2.345 56.365 54.000 0.033 0.000 0.840 59 D CB 0.068 40.884 40.800 0.027 0.000 0.947 59 D HN 0.763 nan 8.370 nan 0.000 0.452 60 S N -0.758 114.963 115.700 0.034 0.000 2.474 60 S HA -0.152 4.319 4.470 0.003 0.000 0.235 60 S C 1.828 176.444 174.600 0.025 0.000 0.997 60 S CA 0.655 58.873 58.200 0.031 0.000 0.949 60 S CB -0.384 62.841 63.200 0.041 0.000 0.766 60 S HN 0.383 nan 8.310 nan 0.000 0.517 61 Q N 0.469 120.283 119.800 0.023 0.000 2.378 61 Q HA 0.097 4.438 4.340 0.003 0.000 0.205 61 Q C 1.700 177.660 176.000 -0.067 0.000 0.954 61 Q CA 0.423 56.220 55.803 -0.010 0.000 0.901 61 Q CB 0.005 28.737 28.738 -0.010 0.000 0.981 61 Q HN 0.359 nan 8.270 nan 0.000 0.483 62 K N 1.400 121.771 120.400 -0.049 0.000 2.009 62 K HA -0.142 4.179 4.320 0.003 0.000 0.210 62 K C 1.760 178.335 176.600 -0.042 0.000 1.049 62 K CA 1.363 57.615 56.287 -0.059 0.000 0.929 62 K CB -0.216 32.270 32.500 -0.025 0.000 0.714 62 K HN 0.157 nan 8.250 nan 0.000 0.440 63 K N 0.371 120.759 120.400 -0.019 0.000 2.148 63 K HA -0.008 4.314 4.320 0.003 0.000 0.204 63 K C 2.123 178.717 176.600 -0.009 0.000 1.050 63 K CA 1.000 57.282 56.287 -0.009 0.000 0.942 63 K CB -0.075 32.425 32.500 -0.000 0.000 0.724 63 K HN 0.136 nan 8.250 nan 0.000 0.446 64 A N 1.234 124.047 122.820 -0.012 0.000 1.969 64 A HA -0.099 4.222 4.320 0.003 0.000 0.218 64 A C 2.028 179.606 177.584 -0.010 0.000 1.169 64 A CA 1.026 53.060 52.037 -0.004 0.000 0.635 64 A CB -0.418 18.586 19.000 0.007 0.000 0.810 64 A HN 0.148 nan 8.150 nan 0.000 0.445 65 I N -0.198 120.346 120.570 -0.043 0.000 2.179 65 I HA -0.222 3.950 4.170 0.003 0.000 0.242 65 I C 2.412 178.524 176.117 -0.008 0.000 1.088 65 I CA 1.253 62.526 61.300 -0.045 0.000 1.357 65 I CB -0.281 37.639 38.000 -0.132 0.000 1.051 65 I HN 0.269 nan 8.210 nan 0.000 0.409 66 E N 0.540 120.734 120.200 -0.010 0.000 2.077 66 E HA -0.258 4.094 4.350 0.003 0.000 0.193 66 E C 2.148 178.759 176.600 0.018 0.000 0.989 66 E CA 1.069 57.474 56.400 0.008 0.000 0.800 66 E CB -0.476 29.227 29.700 0.004 0.000 0.746 66 E HN 0.443 nan 8.360 nan 0.000 0.452 67 R N 0.213 120.721 120.500 0.012 0.000 2.081 67 R HA -0.140 4.202 4.340 0.003 0.000 0.235 67 R C 2.306 178.621 176.300 0.025 0.000 1.131 67 R CA 1.635 57.745 56.100 0.015 0.000 0.960 67 R CB -0.185 30.121 30.300 0.011 0.000 0.856 67 R HN 0.073 nan 8.270 nan 0.000 0.436 68 M N 1.192 120.810 119.600 0.031 0.000 2.117 68 M HA -0.118 4.364 4.480 0.003 0.000 0.262 68 M C 1.609 177.953 176.300 0.072 0.000 1.065 68 M CA 1.817 57.145 55.300 0.047 0.000 1.114 68 M CB 0.005 32.637 32.600 0.053 0.000 1.361 68 M HN 0.013 nan 8.290 nan 0.000 0.408 69 K N -0.199 120.249 120.400 0.081 0.000 2.097 69 K HA -0.147 4.175 4.320 0.003 0.000 0.206 69 K C 1.609 178.266 176.600 0.096 0.000 1.049 69 K CA 1.480 57.844 56.287 0.129 0.000 0.933 69 K CB -0.358 32.215 32.500 0.123 0.000 0.717 69 K HN 0.368 nan 8.250 nan 0.000 0.442 70 D N 0.258 120.686 120.400 0.047 0.000 2.104 70 D HA -0.129 4.512 4.640 0.003 0.000 0.194 70 D C 1.880 178.173 176.300 -0.011 0.000 0.994 70 D CA 1.383 55.388 54.000 0.008 0.000 0.830 70 D CB -0.472 40.331 40.800 0.006 0.000 0.959 70 D HN 0.119 nan 8.370 nan 0.000 0.452 71 T N 1.174 115.735 114.554 0.011 0.000 2.746 71 T HA -0.061 4.291 4.350 0.003 0.000 0.267 71 T C 2.213 176.918 174.700 0.008 0.000 1.039 71 T CA 0.565 62.670 62.100 0.009 0.000 1.142 71 T CB -0.267 68.614 68.868 0.022 0.000 0.866 71 T HN 0.118 nan 8.240 nan 0.000 0.444 72 L N 0.490 121.739 121.223 0.044 0.000 2.046 72 L HA -0.067 4.274 4.340 0.003 0.000 0.208 72 L C 2.851 179.659 176.870 -0.104 0.000 1.077 72 L CA 1.339 56.224 54.840 0.076 0.000 0.747 72 L CB -0.525 41.675 42.059 0.236 0.000 0.896 72 L HN 0.178 nan 8.230 nan 0.000 0.432 73 R N 0.746 121.047 120.500 -0.332 0.000 2.073 73 R HA -0.182 4.160 4.340 0.003 0.000 0.234 73 R C 2.358 178.500 176.300 -0.263 0.000 1.134 73 R CA 1.614 57.305 56.100 -0.681 0.000 0.952 73 R CB -0.251 29.698 30.300 -0.584 0.000 0.850 73 R HN 0.315 nan 8.270 nan 0.000 0.433 74 I N 0.522 121.006 120.570 -0.144 0.000 2.439 74 I HA -0.145 4.027 4.170 0.003 0.000 0.251 74 I C 2.122 178.202 176.117 -0.062 0.000 1.139 74 I CA 1.200 62.449 61.300 -0.086 0.000 1.438 74 I CB -0.111 37.854 38.000 -0.059 0.000 1.085 74 I HN 0.333 nan 8.210 nan 0.000 0.427 75 A N 0.306 123.105 122.820 -0.034 0.000 1.902 75 A HA -0.315 4.007 4.320 0.003 0.000 0.217 75 A C 2.229 179.807 177.584 -0.010 0.000 1.181 75 A CA 1.878 53.912 52.037 -0.004 0.000 0.623 75 A CB -1.206 17.818 19.000 0.039 0.000 0.818 75 A HN 0.636 nan 8.150 nan 0.000 0.443 76 Y N 0.550 120.787 120.300 -0.106 0.000 2.128 76 Y HA -0.178 4.373 4.550 0.002 0.000 0.284 76 Y C 1.915 177.757 175.900 -0.097 0.000 1.154 76 Y CA 2.005 60.043 58.100 -0.102 0.000 1.149 76 Y CB -0.379 37.997 38.460 -0.139 0.000 0.976 76 Y HN 0.203 nan 8.280 nan 0.000 0.505 77 L N -0.363 120.713 121.223 -0.245 0.000 2.217 77 L HA -0.136 4.206 4.340 0.003 0.000 0.211 77 L C 2.199 178.925 176.870 -0.241 0.000 1.107 77 L CA 1.687 56.356 54.840 -0.284 0.000 0.783 77 L CB -0.733 41.261 42.059 -0.108 0.000 0.919 77 L HN 0.404 nan 8.230 nan 0.000 0.442 78 T N -4.554 109.897 114.554 -0.172 0.000 3.107 78 T HA 0.060 4.412 4.350 0.003 0.000 0.249 78 T C 0.644 175.272 174.700 -0.120 0.000 1.096 78 T CA -0.157 61.871 62.100 -0.120 0.000 1.012 78 T CB -0.031 68.793 68.868 -0.073 0.000 0.977 78 T HN 0.374 nan 8.240 nan 0.000 0.527 79 E N 0.354 120.451 120.200 -0.172 0.000 2.586 79 E HA -0.176 4.176 4.350 0.003 0.000 0.259 79 E C 0.226 176.802 176.600 -0.040 0.000 1.107 79 E CA 0.051 56.376 56.400 -0.124 0.000 0.754 79 E CB -2.141 27.489 29.700 -0.116 0.000 1.335 79 E HN 0.837 nan 8.360 nan 0.000 0.411 80 A N 1.514 124.319 122.820 -0.025 0.000 2.488 80 A HA 0.168 4.490 4.320 0.003 0.000 0.249 80 A C 0.495 178.109 177.584 0.050 0.000 1.083 80 A CA 0.158 52.201 52.037 0.010 0.000 0.768 80 A CB 0.448 19.454 19.000 0.009 0.000 1.017 80 A HN 0.239 nan 8.150 nan 0.000 0.496 81 K N 2.668 123.099 120.400 0.051 0.000 2.416 81 K HA 0.301 4.622 4.320 0.003 0.000 0.283 81 K C -0.689 175.963 176.600 0.086 0.000 1.037 81 K CA -0.169 56.165 56.287 0.078 0.000 0.995 81 K CB 0.272 32.803 32.500 0.052 0.000 0.938 81 K HN 0.434 nan 8.250 nan 0.000 0.475 82 V N 5.143 125.140 119.914 0.139 0.000 2.461 82 V HA 0.020 4.142 4.120 0.003 0.000 0.275 82 V C 1.311 177.421 176.094 0.026 0.000 1.047 82 V CA -0.148 62.218 62.300 0.110 0.000 0.955 82 V CB 1.181 33.143 31.823 0.233 0.000 0.988 82 V HN 0.966 nan 8.190 nan 0.000 0.471 83 E N 4.455 124.653 120.200 -0.003 0.000 2.022 83 E HA 0.054 4.406 4.350 0.003 0.000 0.190 83 E C 0.286 176.846 176.600 -0.066 0.000 0.973 83 E CA 0.779 57.162 56.400 -0.028 0.000 0.816 83 E CB 0.420 30.108 29.700 -0.019 0.000 0.781 83 E HN 0.644 nan 8.360 nan 0.000 0.456 84 K N 0.042 120.401 120.400 -0.069 0.000 2.435 84 K HA 0.508 4.829 4.320 0.003 0.000 0.251 84 K C -1.156 175.373 176.600 -0.117 0.000 0.954 84 K CA -0.563 55.668 56.287 -0.093 0.000 0.820 84 K CB 2.350 34.807 32.500 -0.071 0.000 1.292 84 K HN 0.018 nan 8.250 nan 0.000 0.436 85 L N 1.252 122.381 121.223 -0.156 0.000 2.365 85 L HA 0.482 4.824 4.340 0.003 0.000 0.273 85 L C -0.734 176.055 176.870 -0.136 0.000 1.000 85 L CA -1.060 53.667 54.840 -0.188 0.000 0.819 85 L CB 1.908 43.730 42.059 -0.396 0.000 1.284 85 L HN 0.680 nan 8.230 nan 0.000 0.418 86 c N 5.021 123.527 118.600 -0.157 0.000 2.307 86 c HA 0.771 5.343 4.570 0.003 0.000 0.340 86 c C 0.123 174.070 174.090 -0.239 0.000 1.275 86 c CA -0.412 55.798 56.329 -0.199 0.000 1.811 86 c CB 0.068 42.429 42.510 -0.247 0.000 2.372 86 c HN 0.624 nan 8.230 nan 0.000 0.531 87 V N 4.669 124.472 119.914 -0.185 0.000 2.962 87 V HA 0.689 4.811 4.120 0.003 0.000 0.313 87 V C -0.855 175.123 176.094 -0.192 0.000 1.099 87 V CA -0.884 61.362 62.300 -0.090 0.000 0.971 87 V CB 1.696 33.684 31.823 0.275 0.000 1.028 87 V HN 0.925 nan 8.190 nan 0.000 0.430 88 W N 3.608 124.922 121.300 0.023 0.000 2.311 88 W HA 0.338 5.000 4.660 0.002 0.000 0.310 88 W C 0.511 176.972 176.519 -0.096 0.000 1.274 88 W CA -0.053 57.281 57.345 -0.018 0.000 1.215 88 W CB 1.263 30.729 29.460 0.009 0.000 1.227 88 W HN 1.020 nan 8.180 nan 0.000 0.523 89 N N 1.303 119.998 118.700 -0.008 0.000 2.235 89 N HA -0.139 4.603 4.740 0.003 0.000 0.209 89 N C 0.358 175.839 175.510 -0.048 0.000 1.122 89 N CA 0.018 52.862 53.050 -0.344 0.000 0.845 89 N CB -0.517 37.703 38.487 -0.445 0.000 1.004 89 N HN 0.268 nan 8.380 nan 0.000 0.499 90 N N 0.381 119.129 118.700 0.081 0.000 2.313 90 N HA 0.033 4.775 4.740 0.003 0.000 0.207 90 N C -0.556 175.009 175.510 0.090 0.000 1.141 90 N CA 0.070 53.169 53.050 0.083 0.000 0.830 90 N CB 0.285 38.813 38.487 0.069 0.000 1.008 90 N HN 0.007 nan 8.380 nan 0.000 0.481 91 K N -0.274 120.213 120.400 0.144 0.000 2.477 91 K HA 0.466 4.787 4.320 0.003 0.000 0.255 91 K C -0.976 175.760 176.600 0.227 0.000 0.952 91 K CA -0.409 55.967 56.287 0.148 0.000 0.826 91 K CB 1.986 34.574 32.500 0.146 0.000 1.331 91 K HN -0.098 nan 8.250 nan 0.000 0.437 92 T N 2.737 117.377 114.554 0.143 0.000 2.879 92 T HA 0.422 4.773 4.350 0.003 0.000 0.290 92 T C -2.443 172.288 174.700 0.051 0.000 0.993 92 T CA -1.263 60.897 62.100 0.101 0.000 0.975 92 T CB 1.706 70.605 68.868 0.053 0.000 0.981 92 T HN 0.262 nan 8.240 nan 0.000 0.439 93 P HA 0.119 nan 4.420 nan 0.000 0.269 93 P C -0.063 177.337 177.300 0.166 0.000 1.217 93 P CA -0.265 62.831 63.100 -0.008 0.000 0.783 93 P CB 0.242 31.915 31.700 -0.045 0.000 0.898 94 H N -0.398 118.720 119.070 0.079 0.000 2.972 94 H HA 0.236 4.793 4.556 0.002 0.000 0.343 94 H C 0.284 175.809 175.328 0.329 0.000 1.054 94 H CA -0.618 55.573 56.048 0.239 0.000 1.412 94 H CB 0.424 30.395 29.762 0.349 0.000 1.385 94 H HN 0.442 nan 8.280 nan 0.000 0.600 95 A N 4.645 127.745 122.820 0.467 0.000 2.274 95 A HA 0.308 4.630 4.320 0.003 0.000 0.309 95 A C 0.160 178.009 177.584 0.442 0.000 1.226 95 A CA -0.666 51.633 52.037 0.437 0.000 0.853 95 A CB 0.135 19.396 19.000 0.435 0.000 1.146 95 A HN 0.656 nan 8.150 nan 0.000 0.518 96 I N 2.520 123.287 120.570 0.327 0.000 2.533 96 I HA 0.135 4.306 4.170 0.003 0.000 0.284 96 I C 1.323 177.515 176.117 0.125 0.000 1.109 96 I CA 0.218 61.615 61.300 0.161 0.000 1.412 96 I CB 1.391 39.459 38.000 0.115 0.000 1.396 96 I HN 0.797 nan 8.210 nan 0.000 0.543 97 A N 5.447 128.143 122.820 -0.207 0.000 2.035 97 A HA 0.702 5.024 4.320 0.003 0.000 0.208 97 A C 0.808 178.238 177.584 -0.257 0.000 1.206 97 A CA 0.717 52.470 52.037 -0.473 0.000 0.773 97 A CB 0.290 18.478 19.000 -1.354 0.000 0.878 97 A HN 0.748 nan 8.150 nan 0.000 0.469 98 A N -1.037 121.657 122.820 -0.210 0.000 2.612 98 A HA 0.691 5.013 4.320 0.003 0.000 0.293 98 A C -1.320 176.205 177.584 -0.099 0.000 1.075 98 A CA -0.274 51.685 52.037 -0.129 0.000 0.680 98 A CB 0.739 19.657 19.000 -0.138 0.000 1.279 98 A HN 0.656 nan 8.150 nan 0.000 0.411 99 I N 0.962 121.497 120.570 -0.059 0.000 2.647 99 I HA 0.685 4.856 4.170 0.003 0.000 0.295 99 I C -0.303 175.795 176.117 -0.032 0.000 1.078 99 I CA -0.361 60.913 61.300 -0.044 0.000 1.048 99 I CB 2.275 40.270 38.000 -0.009 0.000 1.239 99 I HN 0.864 nan 8.210 nan 0.000 0.421 100 S N 7.174 122.856 115.700 -0.031 0.000 2.513 100 S HA 0.726 5.198 4.470 0.003 0.000 0.299 100 S C -0.820 173.777 174.600 -0.006 0.000 1.087 100 S CA -0.887 57.301 58.200 -0.020 0.000 1.012 100 S CB 1.840 65.024 63.200 -0.027 0.000 1.044 100 S HN 0.611 nan 8.310 nan 0.000 0.485 101 M N 2.457 122.058 119.600 0.002 0.000 2.253 101 M HA 0.765 5.247 4.480 0.003 0.000 0.314 101 M C -0.485 175.818 176.300 0.006 0.000 1.019 101 M CA -0.462 54.846 55.300 0.012 0.000 0.932 101 M CB 2.115 34.727 32.600 0.019 0.000 1.606 101 M HN 1.029 nan 8.290 nan 0.000 0.430 102 A N 3.284 126.108 122.820 0.008 0.000 2.610 102 A HA 0.670 4.992 4.320 0.003 0.000 0.291 102 A C -1.618 175.971 177.584 0.008 0.000 1.086 102 A CA -0.906 51.134 52.037 0.005 0.000 0.677 102 A CB 1.580 20.579 19.000 -0.001 0.000 1.278 102 A HN 0.904 nan 8.150 nan 0.000 0.414 103 N N 0.000 118.704 118.700 0.006 0.000 1.763 103 N HA 0.000 4.742 4.740 0.003 0.000 0.220 103 N CA 0.000 53.055 53.050 0.008 0.000 0.885 103 N CB 0.000 38.491 38.487 0.007 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667