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_J DATA FIRST_RESID 7 DATA SEQUENCE STALRELIEE LVNITQXXXX XLcNGSMVWS INLTXXMYcA ALESLINVSG DATA SEQUENCE cSAIEKTQRM LSGFcPHKVS AXXXXXXXXX XXKIEVAQFV 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 0.000 174.708 174.600 0.180 0.000 1.055 7 S CA 0.000 58.296 58.200 0.160 0.000 1.107 7 S CB 0.000 63.325 63.200 0.209 0.000 0.593 8 T N 3.428 118.043 114.554 0.103 0.000 2.746 8 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 8 T C 2.023 176.770 174.700 0.078 0.000 1.039 8 T CA 2.342 64.490 62.100 0.079 0.000 1.142 8 T CB -0.481 68.409 68.868 0.038 0.000 0.866 8 T HN 0.918 nan 8.240 nan 0.000 0.444 9 A N 1.029 123.889 122.820 0.067 0.000 1.972 9 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 9 A C 2.253 180.018 177.584 0.301 0.000 1.169 9 A CA 1.646 53.743 52.037 0.100 0.000 0.635 9 A CB -0.819 18.110 19.000 -0.118 0.000 0.810 9 A HN 0.548 nan 8.150 nan 0.000 0.446 10 L N -0.392 121.050 121.223 0.366 0.000 2.072 10 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 10 L C 2.341 179.261 176.870 0.083 0.000 1.079 10 L CA 2.322 57.350 54.840 0.313 0.000 0.752 10 L CB -0.678 41.600 42.059 0.365 0.000 0.906 10 L HN 0.392 nan 8.230 nan 0.000 0.436 11 R N 0.134 120.652 120.500 0.031 0.000 2.081 11 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 11 R C 2.119 178.359 176.300 -0.100 0.000 1.131 11 R CA 1.844 57.837 56.100 -0.177 0.000 0.960 11 R CB -0.480 29.753 30.300 -0.113 0.000 0.856 11 R HN 0.528 nan 8.270 nan 0.000 0.436 12 E N -0.065 120.131 120.200 -0.008 0.000 2.077 12 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 12 E C 1.848 178.454 176.600 0.010 0.000 0.989 12 E CA 1.342 57.745 56.400 0.004 0.000 0.800 12 E CB -0.248 29.471 29.700 0.030 0.000 0.746 12 E HN 0.214 nan 8.360 nan 0.000 0.452 13 L N 1.394 122.643 121.223 0.043 0.000 2.017 13 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 13 L C 2.098 178.959 176.870 -0.015 0.000 1.073 13 L CA 1.452 56.311 54.840 0.032 0.000 0.745 13 L CB -0.433 41.650 42.059 0.040 0.000 0.894 13 L HN 0.095 nan 8.230 nan 0.000 0.432 14 I N -0.479 120.055 120.570 -0.061 0.000 2.127 14 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 14 I C 2.465 178.533 176.117 -0.082 0.000 1.075 14 I CA 1.420 62.660 61.300 -0.099 0.000 1.334 14 I CB -0.453 37.420 38.000 -0.212 0.000 1.040 14 I HN 0.335 nan 8.210 nan 0.000 0.405 15 E N 0.400 120.547 120.200 -0.088 0.000 2.077 15 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 15 E C 1.957 178.539 176.600 -0.031 0.000 0.989 15 E CA 1.353 57.716 56.400 -0.062 0.000 0.800 15 E CB -0.270 29.395 29.700 -0.059 0.000 0.746 15 E HN 0.441 nan 8.360 nan 0.000 0.452 16 E N 1.385 121.575 120.200 -0.017 0.000 2.049 16 E HA -0.165 4.184 4.350 -0.000 0.000 0.198 16 E C 2.216 178.817 176.600 0.001 0.000 1.007 16 E CA 1.139 57.539 56.400 -0.001 0.000 0.809 16 E CB -0.374 29.333 29.700 0.013 0.000 0.749 16 E HN 0.205 nan 8.360 nan 0.000 0.450 17 L N -0.390 120.833 121.223 0.000 0.000 2.083 17 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 17 L C 2.514 179.382 176.870 -0.003 0.000 1.083 17 L CA 0.945 55.788 54.840 0.006 0.000 0.752 17 L CB -0.651 41.411 42.059 0.006 0.000 0.899 17 L HN 0.091 nan 8.230 nan 0.000 0.433 18 V N 0.173 120.077 119.914 -0.017 0.000 2.295 18 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 18 V C 2.412 178.500 176.094 -0.010 0.000 1.049 18 V CA 1.921 64.210 62.300 -0.018 0.000 1.024 18 V CB -0.690 31.114 31.823 -0.031 0.000 0.648 18 V HN 0.516 nan 8.190 nan 0.000 0.447 19 N N 0.598 119.292 118.700 -0.010 0.000 2.120 19 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 19 N C 1.794 177.304 175.510 0.000 0.000 1.024 19 N CA 2.135 55.181 53.050 -0.005 0.000 0.852 19 N CB -0.107 38.377 38.487 -0.005 0.000 1.003 19 N HN 0.714 nan 8.380 nan 0.000 0.424 20 I N -1.521 119.052 120.570 0.004 0.000 3.251 20 I HA 0.045 4.215 4.170 -0.000 0.000 0.277 20 I C 1.584 177.707 176.117 0.010 0.000 1.268 20 I CA 0.959 62.264 61.300 0.009 0.000 1.449 20 I CB -0.198 37.811 38.000 0.014 0.000 1.083 20 I HN -0.020 nan 8.210 nan 0.000 0.464 21 T N -2.724 111.835 114.554 0.008 0.000 3.018 21 T HA 0.122 4.472 4.350 -0.000 0.000 0.246 21 T C 1.065 175.767 174.700 0.004 0.000 1.026 21 T CA -0.071 62.034 62.100 0.008 0.000 1.081 21 T CB -0.016 68.858 68.868 0.010 0.000 0.970 21 T HN 0.444 nan 8.240 nan 0.000 0.475 29 c N 3.129 121.722 118.600 -0.011 0.000 2.548 29 c HA 0.426 4.996 4.570 -0.000 0.000 0.297 29 c C -0.132 173.944 174.090 -0.024 0.000 1.422 29 c CA -0.495 55.823 56.329 -0.019 0.000 1.785 29 c CB -1.865 40.629 42.510 -0.028 0.000 2.593 29 c HN 0.639 nan 8.230 nan 0.000 0.545 30 N N 0.655 119.343 118.700 -0.019 0.000 2.513 30 N HA -0.207 4.533 4.740 -0.000 0.000 0.300 30 N C 0.760 176.253 175.510 -0.028 0.000 1.359 30 N CA 1.106 54.144 53.050 -0.020 0.000 0.673 30 N CB -1.089 37.388 38.487 -0.017 0.000 0.980 30 N HN 1.033 nan 8.380 nan 0.000 0.515 31 G N 0.846 109.629 108.800 -0.029 0.000 2.270 31 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.268 31 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.268 31 G C 0.200 175.069 174.900 -0.052 0.000 0.982 31 G CA 0.841 45.919 45.100 -0.037 0.000 0.628 31 G HN 1.044 nan 8.290 nan 0.000 0.544 32 S N 2.322 117.989 115.700 -0.056 0.000 2.498 32 S HA 0.574 5.044 4.470 -0.000 0.000 0.281 32 S C 0.739 175.280 174.600 -0.098 0.000 1.265 32 S CA 0.177 58.331 58.200 -0.078 0.000 1.071 32 S CB 0.553 63.709 63.200 -0.073 0.000 0.894 32 S HN 0.356 nan 8.310 nan 0.000 0.491 33 M N 3.332 122.852 119.600 -0.134 0.000 2.654 33 M HA 0.642 5.122 4.480 -0.000 0.000 0.310 33 M C -0.180 175.975 176.300 -0.242 0.000 1.211 33 M CA -0.809 54.392 55.300 -0.166 0.000 0.947 33 M CB 1.287 33.778 32.600 -0.182 0.000 1.647 33 M HN 0.451 nan 8.290 nan 0.000 0.481 34 V N -2.084 117.675 119.914 -0.260 0.000 3.159 34 V HA 0.559 4.679 4.120 -0.000 0.000 0.308 34 V C -1.737 174.215 176.094 -0.235 0.000 1.190 34 V CA -1.270 60.834 62.300 -0.327 0.000 1.037 34 V CB 1.595 33.164 31.823 -0.423 0.000 1.060 34 V HN 0.955 nan 8.190 nan 0.000 0.437 35 W N 2.226 123.477 121.300 -0.082 0.000 2.381 35 W HA 0.501 5.161 4.660 -0.000 0.000 0.321 35 W C 1.195 177.781 176.519 0.112 0.000 1.407 35 W CA 0.413 57.761 57.345 0.004 0.000 1.274 35 W CB 1.035 30.495 29.460 0.001 0.000 1.310 35 W HN 0.890 nan 8.180 nan 0.000 0.551 36 S N 4.813 120.768 115.700 0.424 0.000 2.585 36 S HA 0.550 5.020 4.470 -0.000 0.000 0.273 36 S C -0.179 174.600 174.600 0.297 0.000 1.339 36 S CA -0.713 57.724 58.200 0.395 0.000 1.028 36 S CB 0.665 64.005 63.200 0.234 0.000 0.906 36 S HN 0.459 nan 8.310 nan 0.000 0.528 37 I N -0.343 120.349 120.570 0.203 0.000 3.654 37 I HA 0.662 4.832 4.170 -0.000 0.000 0.278 37 I C -0.190 175.899 176.117 -0.047 0.000 1.193 37 I CA -1.357 59.989 61.300 0.077 0.000 1.087 37 I CB 1.123 39.177 38.000 0.090 0.000 1.372 37 I HN 0.547 nan 8.210 nan 0.000 0.507 38 N N 1.026 119.670 118.700 -0.093 0.000 2.335 38 N HA 0.449 5.189 4.740 -0.000 0.000 0.304 38 N C -1.297 174.055 175.510 -0.265 0.000 1.135 38 N CA -0.607 52.359 53.050 -0.140 0.000 0.817 38 N CB 2.198 40.633 38.487 -0.087 0.000 1.294 38 N HN 0.696 nan 8.380 nan 0.000 0.497 39 L N 0.531 121.560 121.223 -0.324 0.000 2.369 39 L HA 0.529 4.869 4.340 -0.000 0.000 0.279 39 L C -0.179 176.519 176.870 -0.287 0.000 1.108 39 L CA 0.408 54.899 54.840 -0.581 0.000 0.852 39 L CB 0.295 42.090 42.059 -0.440 0.000 1.169 39 L HN 0.336 nan 8.230 nan 0.000 0.452 44 Y N 1.283 121.610 120.300 0.045 0.000 2.207 44 Y HA -0.227 4.323 4.550 -0.000 0.000 0.287 44 Y C 2.793 178.728 175.900 0.058 0.000 1.156 44 Y CA 2.438 60.556 58.100 0.030 0.000 1.182 44 Y CB -0.729 37.752 38.460 0.035 0.000 0.979 44 Y HN 0.493 nan 8.280 nan 0.000 0.521 45 c N -0.581 118.147 118.600 0.214 0.000 2.453 45 c HA -0.147 4.423 4.570 -0.000 0.000 0.277 45 c C 3.022 177.189 174.090 0.127 0.000 1.262 45 c CA 0.907 57.318 56.329 0.137 0.000 1.718 45 c CB -1.495 41.108 42.510 0.154 0.000 2.031 45 c HN 0.631 nan 8.230 nan 0.000 0.480 46 A N 0.501 123.393 122.820 0.120 0.000 1.972 46 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 46 A C 2.300 179.990 177.584 0.178 0.000 1.169 46 A CA 2.058 54.165 52.037 0.117 0.000 0.635 46 A CB -0.676 18.369 19.000 0.076 0.000 0.810 46 A HN 0.593 nan 8.150 nan 0.000 0.446 47 A N -0.694 122.244 122.820 0.196 0.000 1.930 47 A HA 0.133 4.453 4.320 -0.000 0.000 0.215 47 A C 2.072 179.805 177.584 0.249 0.000 1.176 47 A CA 1.457 53.699 52.037 0.342 0.000 0.632 47 A CB -0.482 18.663 19.000 0.241 0.000 0.819 47 A HN 0.696 nan 8.150 nan 0.000 0.445 48 L N 0.802 122.125 121.223 0.168 0.000 2.072 48 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 48 L C 2.254 179.165 176.870 0.069 0.000 1.079 48 L CA 2.820 57.725 54.840 0.108 0.000 0.752 48 L CB -0.705 41.407 42.059 0.089 0.000 0.906 48 L HN 0.601 nan 8.230 nan 0.000 0.436 49 E N -1.313 118.935 120.200 0.081 0.000 2.204 49 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 49 E C 1.854 178.492 176.600 0.064 0.000 0.989 49 E CA 1.480 57.924 56.400 0.073 0.000 0.824 49 E CB -0.604 29.151 29.700 0.093 0.000 0.756 49 E HN 0.411 nan 8.360 nan 0.000 0.477 50 S N 0.105 115.840 115.700 0.058 0.000 2.406 50 S HA 0.111 4.581 4.470 -0.000 0.000 0.228 50 S C 1.619 176.111 174.600 -0.180 0.000 1.020 50 S CA 0.719 58.902 58.200 -0.028 0.000 0.965 50 S CB -0.103 63.057 63.200 -0.066 0.000 0.798 50 S HN 0.270 nan 8.310 nan 0.000 0.488 51 L N 0.411 121.549 121.223 -0.142 0.000 2.509 51 L HA 0.273 4.613 4.340 -0.000 0.000 0.222 51 L C 1.870 178.702 176.870 -0.063 0.000 1.123 51 L CA 0.367 55.121 54.840 -0.144 0.000 0.856 51 L CB -0.134 41.886 42.059 -0.065 0.000 0.985 51 L HN 0.284 nan 8.230 nan 0.000 0.456 52 I N -0.041 120.514 120.570 -0.025 0.000 2.761 52 I HA -0.188 3.982 4.170 -0.000 0.000 0.261 52 I C 1.705 177.816 176.117 -0.010 0.000 1.198 52 I CA 0.836 62.133 61.300 -0.006 0.000 1.482 52 I CB 0.166 38.175 38.000 0.014 0.000 1.100 52 I HN 0.275 nan 8.210 nan 0.000 0.445 53 N N -0.132 118.557 118.700 -0.018 0.000 2.309 53 N HA -0.052 4.688 4.740 -0.000 0.000 0.182 53 N C 0.283 175.768 175.510 -0.042 0.000 1.018 53 N CA 0.405 53.444 53.050 -0.018 0.000 0.876 53 N CB 0.025 38.506 38.487 -0.010 0.000 0.972 53 N HN 0.042 nan 8.380 nan 0.000 0.434 54 V N 1.241 121.118 119.914 -0.062 0.000 2.540 54 V HA -0.043 4.077 4.120 -0.000 0.000 0.297 54 V C 1.205 177.277 176.094 -0.038 0.000 1.024 54 V CA 0.265 62.528 62.300 -0.062 0.000 1.105 54 V CB 1.035 32.814 31.823 -0.072 0.000 0.938 54 V HN 0.330 nan 8.190 nan 0.000 0.482 55 S N 4.058 119.738 115.700 -0.034 0.000 2.583 55 S HA 0.178 4.648 4.470 -0.000 0.000 0.203 55 S C 1.354 175.943 174.600 -0.019 0.000 0.952 55 S CA 0.472 58.659 58.200 -0.023 0.000 0.887 55 S CB -0.225 62.963 63.200 -0.021 0.000 0.857 55 S HN 0.894 nan 8.310 nan 0.000 0.611 56 G N 0.762 109.549 108.800 -0.021 0.000 3.515 56 G HA2 0.464 4.423 3.960 -0.000 0.000 0.288 56 G HA3 0.464 4.423 3.960 -0.000 0.000 0.288 56 G C -0.632 174.258 174.900 -0.017 0.000 1.012 56 G CA -0.392 44.698 45.100 -0.017 0.000 1.689 56 G HN 0.593 nan 8.290 nan 0.000 0.572 57 c N 2.288 120.879 118.600 -0.015 0.000 3.171 57 c HA 0.454 5.024 4.570 -0.000 0.000 0.336 57 c C 1.620 175.705 174.090 -0.007 0.000 1.035 57 c CA -0.193 56.128 56.329 -0.013 0.000 1.361 57 c CB 0.011 42.510 42.510 -0.018 0.000 1.804 57 c HN 0.671 nan 8.230 nan 0.000 0.535 58 S N 3.159 118.857 115.700 -0.005 0.000 2.453 58 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 58 S C 1.976 176.577 174.600 0.002 0.000 1.005 58 S CA 1.175 59.375 58.200 -0.001 0.000 0.949 58 S CB -0.128 63.071 63.200 -0.001 0.000 0.774 58 S HN 1.238 nan 8.310 nan 0.000 0.510 59 A N 2.756 125.578 122.820 0.002 0.000 1.948 59 A HA -0.036 4.284 4.320 -0.000 0.000 0.220 59 A C 2.253 179.843 177.584 0.010 0.000 1.177 59 A CA 1.707 53.747 52.037 0.005 0.000 0.636 59 A CB -0.918 18.086 19.000 0.005 0.000 0.815 59 A HN 0.986 nan 8.150 nan 0.000 0.449 60 I N -3.769 116.806 120.570 0.009 0.000 3.793 60 I HA 0.125 4.295 4.170 -0.000 0.000 0.315 60 I C 1.443 177.570 176.117 0.017 0.000 1.275 60 I CA 0.728 62.037 61.300 0.016 0.000 1.214 60 I CB -0.149 37.859 38.000 0.012 0.000 1.018 60 I HN 0.228 nan 8.210 nan 0.000 0.439 61 E N 2.003 122.210 120.200 0.012 0.000 2.118 61 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 61 E C 1.900 178.511 176.600 0.019 0.000 0.992 61 E CA 1.303 57.711 56.400 0.013 0.000 0.804 61 E CB -0.057 29.648 29.700 0.008 0.000 0.741 61 E HN 0.528 nan 8.360 nan 0.000 0.458 62 K N 0.305 120.716 120.400 0.019 0.000 2.097 62 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 62 K C 2.103 178.723 176.600 0.034 0.000 1.050 62 K CA 1.464 57.765 56.287 0.023 0.000 0.938 62 K CB 0.071 32.582 32.500 0.019 0.000 0.718 62 K HN 0.019 nan 8.250 nan 0.000 0.442 63 T N 1.096 115.673 114.554 0.038 0.000 2.701 63 T HA -0.149 4.201 4.350 -0.000 0.000 0.263 63 T C 1.728 176.466 174.700 0.063 0.000 1.040 63 T CA 1.304 63.436 62.100 0.054 0.000 1.147 63 T CB -0.178 68.724 68.868 0.058 0.000 0.865 63 T HN 0.339 nan 8.240 nan 0.000 0.426 64 Q N 0.604 120.435 119.800 0.051 0.000 2.062 64 Q HA -0.161 4.179 4.340 -0.000 0.000 0.209 64 Q C 2.560 178.589 176.000 0.048 0.000 0.996 64 Q CA 1.607 57.438 55.803 0.047 0.000 0.859 64 Q CB -0.220 28.536 28.738 0.029 0.000 0.920 64 Q HN 0.372 nan 8.270 nan 0.000 0.415 65 R N -0.371 120.152 120.500 0.039 0.000 2.200 65 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 65 R C 2.044 178.372 176.300 0.047 0.000 1.127 65 R CA 1.243 57.363 56.100 0.033 0.000 0.989 65 R CB -0.003 30.311 30.300 0.023 0.000 0.869 65 R HN 0.350 nan 8.270 nan 0.000 0.459 66 M N -0.625 119.018 119.600 0.071 0.000 2.429 66 M HA -0.018 4.462 4.480 -0.000 0.000 0.265 66 M C 1.931 178.345 176.300 0.190 0.000 1.120 66 M CA 0.939 56.307 55.300 0.112 0.000 1.173 66 M CB 0.108 32.775 32.600 0.111 0.000 1.343 66 M HN 0.075 nan 8.290 nan 0.000 0.464 67 L N -0.345 120.970 121.223 0.153 0.000 2.017 67 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 67 L C 2.745 179.708 176.870 0.155 0.000 1.073 67 L CA 1.526 56.470 54.840 0.174 0.000 0.745 67 L CB -0.954 41.194 42.059 0.149 0.000 0.894 67 L HN 0.397 nan 8.230 nan 0.000 0.432 68 S N 0.601 116.353 115.700 0.087 0.000 2.408 68 S HA -0.288 4.182 4.470 -0.000 0.000 0.241 68 S C 1.992 176.606 174.600 0.024 0.000 1.080 68 S CA 1.969 60.192 58.200 0.038 0.000 1.109 68 S CB -0.952 62.261 63.200 0.021 0.000 0.966 68 S HN 0.539 nan 8.310 nan 0.000 0.449 69 G N -1.370 107.446 108.800 0.027 0.000 2.534 69 G HA2 0.088 4.048 3.960 -0.000 0.000 0.217 69 G HA3 0.088 4.048 3.960 -0.000 0.000 0.217 69 G C 1.028 175.814 174.900 -0.191 0.000 1.128 69 G CA 0.556 45.610 45.100 -0.076 0.000 0.784 69 G HN 0.583 nan 8.290 nan 0.000 0.542 70 F N -0.074 119.780 119.950 -0.161 0.000 2.317 70 F HA 0.274 4.801 4.527 -0.000 0.000 0.290 70 F C 1.812 177.542 175.800 -0.115 0.000 1.075 70 F CA -0.510 57.339 58.000 -0.251 0.000 1.380 70 F CB -0.257 38.364 39.000 -0.632 0.000 1.093 70 F HN -0.034 nan 8.300 nan 0.000 0.524 71 c N 3.766 122.437 118.600 0.119 0.000 2.624 71 c HA 0.144 4.714 4.570 -0.000 0.000 0.397 71 c C -0.879 173.204 174.090 -0.012 0.000 1.331 71 c CA -1.426 54.931 56.329 0.047 0.000 1.716 71 c CB -0.037 42.449 42.510 -0.041 0.000 2.452 71 c HN 0.188 nan 8.230 nan 0.000 0.586 72 P HA -0.020 nan 4.420 nan 0.000 0.226 72 P C -0.049 177.304 177.300 0.088 0.000 1.153 72 P CA 1.215 64.349 63.100 0.056 0.000 0.777 72 P CB -0.135 31.621 31.700 0.093 0.000 0.794 73 H N -1.364 117.732 119.070 0.043 0.000 2.495 73 H HA 0.437 4.993 4.556 -0.000 0.000 0.348 73 H C -0.382 174.969 175.328 0.038 0.000 1.113 73 H CA -1.151 54.918 56.048 0.035 0.000 1.195 73 H CB 1.587 31.370 29.762 0.034 0.000 1.521 73 H HN -0.217 nan 8.280 nan 0.000 0.509 74 K N 2.303 122.749 120.400 0.076 0.000 2.414 74 K HA 0.236 4.556 4.320 -0.000 0.000 0.272 74 K C -0.784 175.855 176.600 0.064 0.000 0.993 74 K CA -0.292 56.014 56.287 0.031 0.000 0.964 74 K CB 0.648 33.179 32.500 0.051 0.000 0.925 74 K HN 0.418 nan 8.250 nan 0.000 0.487 75 V N 1.915 121.840 119.914 0.019 0.000 2.815 75 V HA 0.367 4.487 4.120 -0.000 0.000 0.314 75 V C -0.643 175.479 176.094 0.047 0.000 1.064 75 V CA -0.775 61.551 62.300 0.043 0.000 0.952 75 V CB 2.115 33.938 31.823 -0.000 0.000 1.020 75 V HN 0.816 nan 8.190 nan 0.000 0.439 76 S N 1.338 117.073 115.700 0.058 0.000 2.526 76 S HA 0.902 5.372 4.470 -0.000 0.000 0.293 76 S C -0.187 174.438 174.600 0.042 0.000 1.092 76 S CA -0.263 57.964 58.200 0.044 0.000 0.980 76 S CB 1.962 65.188 63.200 0.044 0.000 1.048 76 S HN 1.133 nan 8.310 nan 0.000 0.483 90 I N -1.583 118.978 120.570 -0.014 0.000 3.095 90 I HA 0.484 4.654 4.170 -0.000 0.000 0.310 90 I C 0.079 176.196 176.117 -0.000 0.000 1.196 90 I CA -1.167 60.146 61.300 0.022 0.000 0.985 90 I CB 1.939 39.995 38.000 0.093 0.000 1.250 90 I HN 0.380 nan 8.210 nan 0.000 0.446 91 E N 1.312 121.519 120.200 0.012 0.000 2.410 91 E HA 0.114 4.464 4.350 -0.000 0.000 0.255 91 E C 0.536 177.156 176.600 0.034 0.000 1.194 91 E CA -0.575 55.824 56.400 -0.002 0.000 0.955 91 E CB 1.223 30.926 29.700 0.005 0.000 0.988 91 E HN 0.469 nan 8.360 nan 0.000 0.461 92 V N 1.078 120.992 119.914 -0.000 0.000 2.667 92 V HA -0.202 3.918 4.120 -0.000 0.000 0.252 92 V C 1.774 177.921 176.094 0.089 0.000 1.065 92 V CA 2.018 64.328 62.300 0.018 0.000 1.083 92 V CB -0.715 31.087 31.823 -0.036 0.000 0.692 92 V HN 0.777 nan 8.190 nan 0.000 0.468 93 A N -0.158 122.698 122.820 0.060 0.000 1.832 93 A HA -0.288 4.032 4.320 -0.000 0.000 0.214 93 A C 2.178 179.809 177.584 0.078 0.000 1.200 93 A CA 2.036 54.107 52.037 0.057 0.000 0.610 93 A CB -0.676 18.342 19.000 0.030 0.000 0.842 93 A HN 0.479 nan 8.150 nan 0.000 0.444 94 Q N -1.456 118.389 119.800 0.075 0.000 2.173 94 Q HA -0.209 4.131 4.340 -0.000 0.000 0.208 94 Q C 1.670 177.722 176.000 0.087 0.000 0.989 94 Q CA 2.198 58.041 55.803 0.067 0.000 0.872 94 Q CB -0.461 28.314 28.738 0.062 0.000 0.909 94 Q HN 0.663 nan 8.270 nan 0.000 0.420 95 F N -1.174 118.772 119.950 -0.008 0.000 2.128 95 F HA -0.133 4.394 4.527 -0.000 0.000 0.295 95 F C 1.828 177.626 175.800 -0.003 0.000 1.100 95 F CA 1.234 59.231 58.000 -0.005 0.000 1.260 95 F CB -0.179 38.819 39.000 -0.002 0.000 1.009 95 F HN -0.080 nan 8.300 nan 0.000 0.476 96 V N 0.422 120.476 119.914 0.233 0.000 2.515 96 V HA -0.275 3.844 4.120 -0.000 0.000 0.250 96 V C 2.376 178.479 176.094 0.016 0.000 1.058 96 V CA 2.012 64.387 62.300 0.126 0.000 1.064 96 V CB -0.691 31.208 31.823 0.126 0.000 0.675 96 V HN 0.266 nan 8.190 nan 0.000 0.461 97 K N -0.032 120.375 120.400 0.011 0.000 2.001 97 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 97 K C 1.949 178.521 176.600 -0.046 0.000 1.048 97 K CA 1.824 58.104 56.287 -0.012 0.000 0.932 97 K CB -0.199 32.301 32.500 0.000 0.000 0.715 97 K HN 0.418 nan 8.250 nan 0.000 0.437 98 D N 0.844 121.192 120.400 -0.086 0.000 2.144 98 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 98 D C 1.881 178.097 176.300 -0.139 0.000 0.984 98 D CA 0.795 54.724 54.000 -0.118 0.000 0.834 98 D CB -0.164 40.537 40.800 -0.165 0.000 0.955 98 D HN 0.149 nan 8.370 nan 0.000 0.465 99 L N 0.765 121.860 121.223 -0.213 0.000 2.046 99 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 99 L C 2.109 178.946 176.870 -0.054 0.000 1.077 99 L CA 1.289 56.023 54.840 -0.178 0.000 0.747 99 L CB -0.713 41.204 42.059 -0.237 0.000 0.896 99 L HN -0.010 nan 8.230 nan 0.000 0.432 100 L N -0.586 120.611 121.223 -0.043 0.000 1.989 100 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 100 L C 2.359 179.218 176.870 -0.018 0.000 1.071 100 L CA 1.977 56.802 54.840 -0.025 0.000 0.749 100 L CB -0.778 41.269 42.059 -0.020 0.000 0.890 100 L HN 0.329 nan 8.230 nan 0.000 0.431 101 L N -0.926 120.289 121.223 -0.013 0.000 2.013 101 L HA -0.312 4.028 4.340 -0.000 0.000 0.212 101 L C 2.677 179.554 176.870 0.012 0.000 1.073 101 L CA 1.839 56.679 54.840 -0.001 0.000 0.753 101 L CB -0.797 41.261 42.059 -0.002 0.000 0.890 101 L HN 0.501 nan 8.230 nan 0.000 0.432 102 H N -0.614 118.407 119.070 -0.081 0.000 2.321 102 H HA -0.187 4.369 4.556 -0.000 0.000 0.300 102 H C 2.000 177.283 175.328 -0.074 0.000 1.087 102 H CA 1.695 57.688 56.048 -0.093 0.000 1.319 102 H CB 0.058 29.732 29.762 -0.146 0.000 1.379 102 H HN 0.029 nan 8.280 nan 0.000 0.501 103 L N 0.919 122.076 121.223 -0.111 0.000 2.046 103 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 103 L C 2.323 179.171 176.870 -0.037 0.000 1.077 103 L CA 1.633 56.408 54.840 -0.108 0.000 0.747 103 L CB -0.704 41.331 42.059 -0.040 0.000 0.896 103 L HN 0.241 nan 8.230 nan 0.000 0.432 104 K N -0.590 119.799 120.400 -0.018 0.000 2.074 104 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 104 K C 2.170 178.809 176.600 0.066 0.000 1.048 104 K CA 1.740 58.055 56.287 0.046 0.000 0.926 104 K CB -0.138 32.375 32.500 0.021 0.000 0.713 104 K HN 0.188 nan 8.250 nan 0.000 0.444 105 K N 1.133 121.512 120.400 -0.034 0.000 2.026 105 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 105 K C 2.034 178.585 176.600 -0.082 0.000 1.048 105 K CA 1.104 57.353 56.287 -0.064 0.000 0.929 105 K CB -0.062 32.377 32.500 -0.103 0.000 0.713 105 K HN 0.033 nan 8.250 nan 0.000 0.439 106 L N 0.218 121.341 121.223 -0.165 0.000 2.079 106 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 106 L C 2.380 179.270 176.870 0.034 0.000 1.081 106 L CA 1.056 55.835 54.840 -0.102 0.000 0.752 106 L CB -0.477 41.490 42.059 -0.154 0.000 0.896 106 L HN 0.228 nan 8.230 nan 0.000 0.433 107 F N 0.960 120.876 119.950 -0.056 0.000 2.102 107 F HA -0.189 4.338 4.527 0.000 0.000 0.298 107 F C 2.714 178.506 175.800 -0.014 0.000 1.105 107 F CA 1.509 59.501 58.000 -0.013 0.000 1.239 107 F CB -0.213 38.782 39.000 -0.008 0.000 0.991 107 F HN -0.143 nan 8.300 nan 0.000 0.474 108 R N 0.159 120.636 120.500 -0.038 0.000 2.096 108 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 108 R C 2.073 178.291 176.300 -0.137 0.000 1.127 108 R CA 1.713 57.742 56.100 -0.118 0.000 0.968 108 R CB -0.494 29.801 30.300 -0.009 0.000 0.861 108 R HN 0.423 nan 8.270 nan 0.000 0.440 109 E N -0.213 119.930 120.200 -0.095 0.000 2.208 109 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 109 E C 0.726 177.272 176.600 -0.090 0.000 0.988 109 E CA 0.519 56.873 56.400 -0.077 0.000 0.828 109 E CB 0.172 29.841 29.700 -0.052 0.000 0.763 109 E HN 0.437 nan 8.360 nan 0.000 0.478 110 G N 0.000 108.724 108.800 -0.127 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 45.028 45.100 -0.119 0.000 0.502 110 G HN 0.000 nan 8.290 nan 0.000 0.925