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 2o3l_1_A DATA FIRST_RESID 13 DATA SEQUENCE GEYKXXXARV AALPEDYQFV FKKIQNYXWN FSAGNGXDXL HIQYELIDLF DATA SEQUENCE EAGAAEGRQV LDITGEDVAS FADELVANAK TYV 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 13 G C 0.000 174.922 174.900 0.037 0.000 0.946 13 G CA 0.000 45.128 45.100 0.046 0.000 0.502 14 E N -1.066 119.162 120.200 0.047 0.000 2.038 14 E HA -0.182 4.163 4.350 -0.009 0.000 0.195 14 E C 2.018 178.598 176.600 -0.034 0.000 1.000 14 E CA 1.822 58.211 56.400 -0.019 0.000 0.803 14 E CB -0.217 29.505 29.700 0.036 0.000 0.750 14 E HN 0.402 nan 8.360 nan 0.000 0.448 15 Y N 1.284 121.599 120.300 0.024 0.000 2.145 15 Y HA -0.082 4.464 4.550 -0.006 0.000 0.286 15 Y C 1.289 177.214 175.900 0.043 0.000 1.145 15 Y CA 1.473 59.633 58.100 0.100 0.000 1.148 15 Y CB -0.035 38.536 38.460 0.186 0.000 0.981 15 Y HN -0.157 nan 8.280 nan 0.000 0.507 21 R N 0.465 120.878 120.500 -0.144 0.000 2.096 21 R HA -0.040 4.294 4.340 -0.009 0.000 0.235 21 R C 1.823 178.030 176.300 -0.155 0.000 1.127 21 R CA 1.648 57.664 56.100 -0.140 0.000 0.968 21 R CB -0.312 29.897 30.300 -0.151 0.000 0.861 21 R HN 0.370 nan 8.270 nan 0.000 0.440 22 V N 0.912 120.691 119.914 -0.224 0.000 2.358 22 V HA -0.204 3.911 4.120 -0.009 0.000 0.246 22 V C 2.314 178.351 176.094 -0.096 0.000 1.047 22 V CA 1.914 64.069 62.300 -0.242 0.000 1.035 22 V CB -0.587 30.955 31.823 -0.468 0.000 0.658 22 V HN 0.402 nan 8.190 nan 0.000 0.452 23 A N -0.350 122.424 122.820 -0.077 0.000 2.121 23 A HA 0.075 4.390 4.320 -0.009 0.000 0.218 23 A C 2.182 179.751 177.584 -0.024 0.000 1.154 23 A CA 1.583 53.606 52.037 -0.024 0.000 0.679 23 A CB -0.406 18.581 19.000 -0.021 0.000 0.795 23 A HN 0.567 nan 8.150 nan 0.000 0.458 24 A N -0.849 121.942 122.820 -0.049 0.000 2.195 24 A HA 0.473 4.787 4.320 -0.009 0.000 0.210 24 A C 0.896 178.446 177.584 -0.057 0.000 1.165 24 A CA -0.208 51.799 52.037 -0.049 0.000 0.806 24 A CB -0.188 18.775 19.000 -0.061 0.000 0.847 24 A HN 0.418 nan 8.150 nan 0.000 0.482 25 L N 0.373 121.563 121.223 -0.056 0.000 2.466 25 L HA 0.261 4.596 4.340 -0.009 0.000 0.257 25 L C -2.203 174.660 176.870 -0.012 0.000 1.189 25 L CA -2.095 52.697 54.840 -0.080 0.000 0.813 25 L CB 0.050 42.077 42.059 -0.055 0.000 1.118 25 L HN 0.001 nan 8.230 nan 0.000 0.471 26 P HA 0.050 nan 4.420 nan 0.000 0.268 26 P C 0.536 177.919 177.300 0.137 0.000 1.208 26 P CA 0.214 63.355 63.100 0.067 0.000 0.777 26 P CB 0.479 32.243 31.700 0.107 0.000 0.875 27 E N 1.465 121.726 120.200 0.103 0.000 2.118 27 E HA -0.264 4.080 4.350 -0.009 0.000 0.195 27 E C 1.389 178.080 176.600 0.151 0.000 0.992 27 E CA 2.024 58.492 56.400 0.112 0.000 0.804 27 E CB -1.435 28.303 29.700 0.062 0.000 0.741 27 E HN 0.526 nan 8.360 nan 0.000 0.458 28 D N -0.944 119.528 120.400 0.121 0.000 2.117 28 D HA -0.083 4.552 4.640 -0.009 0.000 0.197 28 D C 1.760 178.114 176.300 0.090 0.000 0.987 28 D CA 1.114 55.164 54.000 0.084 0.000 0.829 28 D CB -0.469 40.327 40.800 -0.006 0.000 0.961 28 D HN 0.616 nan 8.370 nan 0.000 0.460 29 Y N 1.453 121.756 120.300 0.004 0.000 2.181 29 Y HA -0.160 4.388 4.550 -0.004 0.000 0.288 29 Y C 2.594 178.604 175.900 0.182 0.000 1.146 29 Y CA 1.223 59.309 58.100 -0.024 0.000 1.164 29 Y CB -0.193 38.218 38.460 -0.081 0.000 0.982 29 Y HN 0.040 nan 8.280 nan 0.000 0.515 30 Q N -1.395 118.608 119.800 0.339 0.000 2.084 30 Q HA -0.225 4.110 4.340 -0.009 0.000 0.202 30 Q C 2.060 178.271 176.000 0.353 0.000 0.978 30 Q CA 1.808 57.802 55.803 0.318 0.000 0.844 30 Q CB -0.452 28.423 28.738 0.229 0.000 0.898 30 Q HN 0.498 nan 8.270 nan 0.000 0.426 31 F N 0.475 120.519 119.950 0.157 0.000 2.163 31 F HA -0.145 4.376 4.527 -0.010 0.000 0.297 31 F C 1.975 177.850 175.800 0.124 0.000 1.094 31 F CA 0.804 58.875 58.000 0.119 0.000 1.290 31 F CB -0.075 38.964 39.000 0.065 0.000 1.017 31 F HN -0.212 nan 8.300 nan 0.000 0.483 32 V N -0.008 120.008 119.914 0.171 0.000 2.358 32 V HA -0.280 3.835 4.120 -0.009 0.000 0.246 32 V C 2.216 178.403 176.094 0.154 0.000 1.047 32 V CA 1.934 64.281 62.300 0.078 0.000 1.035 32 V CB -1.009 30.835 31.823 0.035 0.000 0.658 32 V HN 0.426 nan 8.190 nan 0.000 0.452 33 F N 1.455 121.553 119.950 0.246 0.000 2.091 33 F HA -0.261 4.263 4.527 -0.006 0.000 0.299 33 F C 2.508 178.304 175.800 -0.008 0.000 1.103 33 F CA 2.472 60.575 58.000 0.172 0.000 1.228 33 F CB -0.278 38.851 39.000 0.214 0.000 0.984 33 F HN 0.020 nan 8.300 nan 0.000 0.477 34 K N 0.429 120.835 120.400 0.010 0.000 2.063 34 K HA -0.227 4.088 4.320 -0.009 0.000 0.208 34 K C 2.131 178.570 176.600 -0.268 0.000 1.048 34 K CA 1.726 57.936 56.287 -0.127 0.000 0.928 34 K CB -0.151 32.326 32.500 -0.039 0.000 0.713 34 K HN 0.261 nan 8.250 nan 0.000 0.442 35 K N 0.433 120.644 120.400 -0.316 0.000 2.032 35 K HA -0.131 4.184 4.320 -0.009 0.000 0.209 35 K C 2.130 178.639 176.600 -0.152 0.000 1.048 35 K CA 1.854 57.990 56.287 -0.252 0.000 0.927 35 K CB -0.176 32.161 32.500 -0.272 0.000 0.712 35 K HN 0.197 nan 8.250 nan 0.000 0.441 36 I N 0.957 121.401 120.570 -0.210 0.000 2.252 36 I HA -0.300 3.865 4.170 -0.009 0.000 0.245 36 I C 2.814 178.725 176.117 -0.343 0.000 1.102 36 I CA 1.197 62.372 61.300 -0.208 0.000 1.385 36 I CB -0.256 37.612 38.000 -0.221 0.000 1.064 36 I HN 0.294 nan 8.210 nan 0.000 0.414 37 Q N 1.093 120.505 119.800 -0.646 0.000 2.061 37 Q HA -0.231 4.104 4.340 -0.009 0.000 0.204 37 Q C 2.039 177.612 176.000 -0.712 0.000 0.984 37 Q CA 1.707 56.988 55.803 -0.871 0.000 0.846 37 Q CB 0.012 28.135 28.738 -1.025 0.000 0.902 37 Q HN 0.494 nan 8.270 nan 0.000 0.421 38 N N -0.482 118.028 118.700 -0.316 0.000 2.142 38 N HA -0.146 4.589 4.740 -0.009 0.000 0.186 38 N C 0.647 176.206 175.510 0.082 0.000 1.023 38 N CA 0.598 53.651 53.050 0.004 0.000 0.852 38 N CB -0.262 38.264 38.487 0.065 0.000 0.998 38 N HN 0.224 nan 8.380 nan 0.000 0.424 42 N N 0.684 119.393 118.700 0.015 0.000 2.171 42 N HA -0.023 4.712 4.740 -0.009 0.000 0.184 42 N C 1.256 176.440 175.510 -0.543 0.000 1.021 42 N CA 1.557 54.405 53.050 -0.337 0.000 0.854 42 N CB -0.577 37.593 38.487 -0.530 0.000 0.994 42 N HN 0.060 nan 8.380 nan 0.000 0.426 43 F N -0.119 119.694 119.950 -0.228 0.000 2.746 43 F HA 0.387 4.908 4.527 -0.009 0.000 0.313 43 F C 1.319 177.059 175.800 -0.099 0.000 1.095 43 F CA -0.345 57.517 58.000 -0.229 0.000 1.224 43 F CB -0.258 38.473 39.000 -0.449 0.000 1.060 43 F HN -0.213 nan 8.300 nan 0.000 0.584 44 S N 1.590 117.351 115.700 0.102 0.000 2.488 44 S HA 0.616 5.080 4.470 -0.009 0.000 0.278 44 S C 0.566 175.196 174.600 0.050 0.000 1.259 44 S CA -0.069 58.181 58.200 0.082 0.000 1.061 44 S CB -0.022 63.224 63.200 0.078 0.000 0.910 44 S HN 0.244 nan 8.310 nan 0.000 0.491 45 A N 2.567 125.413 122.820 0.042 0.000 2.249 45 A HA 0.973 5.287 4.320 -0.009 0.000 0.281 45 A C 1.110 178.706 177.584 0.020 0.000 1.127 45 A CA 0.271 52.321 52.037 0.022 0.000 0.833 45 A CB -0.350 nan 19.000 nan 0.000 1.140 45 A HN 2.698 nan 8.150 nan 0.000 0.502 46 G N -0.380 108.426 108.800 0.010 0.000 2.795 46 G HA2 -0.141 3.814 3.960 -0.009 0.000 0.664 46 G HA3 -0.141 3.814 3.960 -0.009 0.000 0.664 46 G C -0.209 174.694 174.900 0.004 0.000 1.381 46 G CA -0.130 44.974 45.100 0.007 0.000 0.853 46 G HN 1.167 nan 8.290 nan 0.000 0.545 47 N N 1.037 119.736 118.700 -0.000 0.000 2.483 47 N HA 0.386 5.121 4.740 -0.009 0.000 0.264 47 N C 1.366 176.866 175.510 -0.016 0.000 1.197 47 N CA 1.034 54.079 53.050 -0.009 0.000 0.927 47 N CB 0.621 39.105 38.487 -0.005 0.000 1.065 47 N HN 1.209 nan 8.380 nan 0.000 0.461 53 H N 0.712 119.538 119.070 -0.406 0.000 2.387 53 H HA -0.086 4.465 4.556 -0.009 0.000 0.299 53 H C 2.059 177.297 175.328 -0.150 0.000 1.099 53 H CA 2.043 57.944 56.048 -0.245 0.000 1.315 53 H CB 0.247 29.963 29.762 -0.076 0.000 1.380 53 H HN 0.265 nan 8.280 nan 0.000 0.513 54 I N 0.655 121.207 120.570 -0.029 0.000 2.252 54 I HA -0.259 3.906 4.170 -0.009 0.000 0.245 54 I C 2.216 178.316 176.117 -0.028 0.000 1.102 54 I CA 1.227 62.511 61.300 -0.027 0.000 1.385 54 I CB -0.228 37.736 38.000 -0.061 0.000 1.064 54 I HN 0.317 nan 8.210 nan 0.000 0.414 55 Q N -0.288 119.466 119.800 -0.077 0.000 2.170 55 Q HA -0.204 4.131 4.340 -0.009 0.000 0.203 55 Q C 2.146 178.293 176.000 0.244 0.000 0.976 55 Q CA 1.474 57.307 55.803 0.050 0.000 0.858 55 Q CB -0.143 28.622 28.738 0.044 0.000 0.907 55 Q HN 0.491 nan 8.270 nan 0.000 0.433 56 Y N 1.137 121.505 120.300 0.113 0.000 2.200 56 Y HA -0.131 4.414 4.550 -0.007 0.000 0.290 56 Y C 2.207 178.136 175.900 0.048 0.000 1.137 56 Y CA 0.635 58.785 58.100 0.082 0.000 1.163 56 Y CB -0.470 38.059 38.460 0.116 0.000 0.988 56 Y HN 0.090 nan 8.280 nan 0.000 0.518 57 E N -0.030 120.286 120.200 0.193 0.000 2.077 57 E HA -0.184 4.161 4.350 -0.009 0.000 0.193 57 E C 2.326 178.974 176.600 0.081 0.000 0.989 57 E CA 0.870 57.337 56.400 0.112 0.000 0.800 57 E CB -0.609 29.135 29.700 0.074 0.000 0.746 57 E HN 0.377 nan 8.360 nan 0.000 0.452 58 L N 0.865 122.120 121.223 0.053 0.000 2.141 58 L HA -0.091 4.244 4.340 -0.009 0.000 0.209 58 L C 2.173 178.978 176.870 -0.109 0.000 1.094 58 L CA 1.156 55.966 54.840 -0.050 0.000 0.763 58 L CB -0.225 41.763 42.059 -0.118 0.000 0.908 58 L HN 0.025 nan 8.230 nan 0.000 0.437 59 I N -0.729 119.840 120.570 -0.002 0.000 2.315 59 I HA -0.233 3.932 4.170 -0.009 0.000 0.248 59 I C 1.974 178.117 176.117 0.043 0.000 1.117 59 I CA 0.979 62.261 61.300 -0.029 0.000 1.404 59 I CB -0.473 37.475 38.000 -0.087 0.000 1.071 59 I HN 0.233 nan 8.210 nan 0.000 0.419 60 D N 0.750 121.184 120.400 0.057 0.000 2.104 60 D HA -0.193 4.441 4.640 -0.009 0.000 0.194 60 D C 2.039 178.402 176.300 0.105 0.000 0.994 60 D CA 1.269 55.307 54.000 0.062 0.000 0.830 60 D CB -0.229 40.606 40.800 0.060 0.000 0.959 60 D HN 0.173 nan 8.370 nan 0.000 0.452 61 L N -0.183 121.127 121.223 0.145 0.000 2.027 61 L HA -0.124 4.211 4.340 -0.009 0.000 0.206 61 L C 2.074 179.167 176.870 0.371 0.000 1.074 61 L CA 1.379 56.352 54.840 0.223 0.000 0.745 61 L CB -0.463 41.743 42.059 0.244 0.000 0.898 61 L HN -0.115 nan 8.230 nan 0.000 0.433 62 F N 0.544 120.581 119.950 0.146 0.000 2.134 62 F HA -0.155 4.367 4.527 -0.009 0.000 0.299 62 F C 2.562 178.336 175.800 -0.043 0.000 1.097 62 F CA 1.324 59.439 58.000 0.193 0.000 1.264 62 F CB -0.911 38.255 39.000 0.277 0.000 1.001 62 F HN 0.252 nan 8.300 nan 0.000 0.479 63 E N -0.208 120.068 120.200 0.126 0.000 2.077 63 E HA -0.190 4.154 4.350 -0.009 0.000 0.193 63 E C 2.401 178.975 176.600 -0.043 0.000 0.989 63 E CA 1.082 57.462 56.400 -0.033 0.000 0.800 63 E CB -0.264 29.421 29.700 -0.025 0.000 0.746 63 E HN 0.314 nan 8.360 nan 0.000 0.452 64 A N 1.136 123.972 122.820 0.026 0.000 1.873 64 A HA -0.099 4.216 4.320 -0.009 0.000 0.215 64 A C 2.450 180.041 177.584 0.012 0.000 1.186 64 A CA 1.731 53.780 52.037 0.021 0.000 0.616 64 A CB -1.193 17.838 19.000 0.052 0.000 0.823 64 A HN 0.367 nan 8.150 nan 0.000 0.442 65 G N -0.440 108.395 108.800 0.058 0.000 2.440 65 G HA2 -0.044 3.911 3.960 -0.009 0.000 0.218 65 G HA3 -0.044 3.911 3.960 -0.009 0.000 0.218 65 G C 1.755 176.646 174.900 -0.015 0.000 1.154 65 G CA 1.647 46.792 45.100 0.075 0.000 0.767 65 G HN 0.829 nan 8.290 nan 0.000 0.552 66 A N 1.151 123.815 122.820 -0.259 0.000 1.902 66 A HA 0.276 4.591 4.320 -0.009 0.000 0.217 66 A C 2.824 180.298 177.584 -0.184 0.000 1.181 66 A CA 2.234 54.020 52.037 -0.419 0.000 0.623 66 A CB -0.802 17.721 19.000 -0.796 0.000 0.818 66 A HN 0.849 nan 8.150 nan 0.000 0.443 67 A N -0.498 122.241 122.820 -0.134 0.000 1.972 67 A HA -0.142 4.173 4.320 -0.009 0.000 0.219 67 A C 1.843 179.401 177.584 -0.044 0.000 1.169 67 A CA 1.638 53.629 52.037 -0.076 0.000 0.635 67 A CB -0.330 18.636 19.000 -0.056 0.000 0.810 67 A HN 0.473 nan 8.150 nan 0.000 0.446 68 E N -1.513 118.671 120.200 -0.027 0.000 2.435 68 E HA 0.140 4.485 4.350 -0.009 0.000 0.195 68 E C 1.198 177.795 176.600 -0.004 0.000 1.029 68 E CA 0.730 57.125 56.400 -0.008 0.000 0.865 68 E CB -0.072 29.633 29.700 0.008 0.000 0.833 68 E HN 0.827 nan 8.360 nan 0.000 0.510 69 G N 2.030 110.825 108.800 -0.009 0.000 2.130 69 G HA2 -0.214 3.740 3.960 -0.009 0.000 0.216 69 G HA3 -0.214 3.740 3.960 -0.009 0.000 0.216 69 G C 0.178 175.096 174.900 0.030 0.000 0.999 69 G CA -0.234 44.869 45.100 0.004 0.000 0.686 69 G HN -0.009 nan 8.290 nan 0.000 0.515 70 R N 0.112 120.645 120.500 0.055 0.000 2.528 70 R HA 0.444 4.779 4.340 -0.009 0.000 0.271 70 R C 0.655 177.023 176.300 0.113 0.000 1.056 70 R CA -0.381 55.757 56.100 0.063 0.000 1.117 70 R CB 0.371 30.705 30.300 0.057 0.000 1.085 70 R HN 0.529 nan 8.270 nan 0.000 0.530 71 Q N 0.414 120.222 119.800 0.013 0.000 2.293 71 Q HA 0.069 4.404 4.340 -0.009 0.000 0.251 71 Q C 1.194 177.007 176.000 -0.312 0.000 0.930 71 Q CA -0.246 55.509 55.803 -0.081 0.000 0.893 71 Q CB 1.792 30.472 28.738 -0.096 0.000 1.215 71 Q HN 0.369 nan 8.270 nan 0.000 0.425 72 V N 4.328 123.781 119.914 -0.769 0.000 2.392 72 V HA -0.258 3.857 4.120 -0.009 0.000 0.249 72 V C 1.591 177.302 176.094 -0.637 0.000 1.059 72 V CA 1.893 63.472 62.300 -1.201 0.000 1.051 72 V CB -0.237 30.540 31.823 -1.744 0.000 0.658 72 V HN 0.741 nan 8.190 nan 0.000 0.455 73 L N -0.246 120.733 121.223 -0.407 0.000 2.376 73 L HA -0.078 4.256 4.340 -0.009 0.000 0.219 73 L C 2.127 178.870 176.870 -0.213 0.000 1.133 73 L CA 1.052 55.727 54.840 -0.275 0.000 0.816 73 L CB -0.693 41.257 42.059 -0.182 0.000 0.933 73 L HN 0.347 nan 8.230 nan 0.000 0.449 74 D N 0.553 120.838 120.400 -0.192 0.000 2.144 74 D HA -0.148 4.487 4.640 -0.009 0.000 0.199 74 D C 2.220 178.444 176.300 -0.128 0.000 0.984 74 D CA 1.262 55.187 54.000 -0.124 0.000 0.834 74 D CB 0.050 40.800 40.800 -0.083 0.000 0.955 74 D HN 0.327 nan 8.370 nan 0.000 0.465 75 I N 0.517 120.969 120.570 -0.197 0.000 2.235 75 I HA -0.178 3.987 4.170 -0.009 0.000 0.241 75 I C 2.413 178.341 176.117 -0.316 0.000 1.085 75 I CA 1.559 62.757 61.300 -0.170 0.000 1.378 75 I CB -0.525 37.387 38.000 -0.147 0.000 1.076 75 I HN 0.067 nan 8.210 nan 0.000 0.415 76 T N -1.410 112.833 114.554 -0.518 0.000 3.054 76 T HA 0.338 4.682 4.350 -0.009 0.000 0.259 76 T C 1.132 175.648 174.700 -0.306 0.000 1.092 76 T CA 0.379 61.992 62.100 -0.811 0.000 1.121 76 T CB -0.206 68.204 68.868 -0.763 0.000 0.912 76 T HN 0.584 nan 8.240 nan 0.000 0.489 77 G N 1.078 109.766 108.800 -0.186 0.000 2.814 77 G HA2 -0.197 3.758 3.960 -0.009 0.000 0.677 77 G HA3 -0.197 3.758 3.960 -0.009 0.000 0.677 77 G C 0.195 175.036 174.900 -0.098 0.000 1.429 77 G CA -0.014 45.029 45.100 -0.094 0.000 0.868 77 G HN 0.304 nan 8.290 nan 0.000 0.553 78 E N -0.370 119.793 120.200 -0.062 0.000 2.152 78 E HA -0.063 4.282 4.350 -0.009 0.000 0.192 78 E C 0.768 177.346 176.600 -0.037 0.000 0.983 78 E CA 0.758 57.127 56.400 -0.051 0.000 0.818 78 E CB 0.130 29.809 29.700 -0.034 0.000 0.758 78 E HN 0.430 nan 8.360 nan 0.000 0.467 79 D N 0.761 121.145 120.400 -0.028 0.000 2.470 79 D HA 0.011 4.646 4.640 -0.009 0.000 0.226 79 D C 0.826 177.110 176.300 -0.027 0.000 1.196 79 D CA -0.057 53.929 54.000 -0.023 0.000 0.979 79 D CB 0.876 41.665 40.800 -0.019 0.000 1.059 79 D HN -0.191 nan 8.370 nan 0.000 0.515 80 V N 3.491 123.381 119.914 -0.040 0.000 2.515 80 V HA -0.202 3.913 4.120 -0.009 0.000 0.250 80 V C 2.466 178.483 176.094 -0.129 0.000 1.058 80 V CA 1.814 64.090 62.300 -0.040 0.000 1.064 80 V CB -0.576 31.220 31.823 -0.046 0.000 0.675 80 V HN 0.606 nan 8.190 nan 0.000 0.461 81 A N -0.406 122.292 122.820 -0.203 0.000 1.902 81 A HA -0.237 4.078 4.320 -0.009 0.000 0.217 81 A C 2.567 179.834 177.584 -0.528 0.000 1.181 81 A CA 2.229 53.964 52.037 -0.505 0.000 0.623 81 A CB -0.715 18.169 19.000 -0.193 0.000 0.818 81 A HN 0.501 nan 8.150 nan 0.000 0.443 82 S N -1.700 113.864 115.700 -0.227 0.000 2.383 82 S HA -0.126 4.339 4.470 -0.009 0.000 0.227 82 S C 1.750 176.271 174.600 -0.131 0.000 1.026 82 S CA 1.349 59.454 58.200 -0.160 0.000 0.981 82 S CB -0.542 62.616 63.200 -0.070 0.000 0.818 82 S HN 0.546 nan 8.310 nan 0.000 0.472 83 F N 2.512 122.337 119.950 -0.208 0.000 2.069 83 F HA 0.000 4.522 4.527 -0.008 0.000 0.298 83 F C 2.371 178.043 175.800 -0.214 0.000 1.113 83 F CA 1.504 59.407 58.000 -0.162 0.000 1.214 83 F CB -0.986 37.947 39.000 -0.111 0.000 0.978 83 F HN 0.273 nan 8.300 nan 0.000 0.474 84 A N -0.591 122.047 122.820 -0.304 0.000 1.930 84 A HA -0.207 4.108 4.320 -0.009 0.000 0.217 84 A C 1.881 179.236 177.584 -0.383 0.000 1.175 84 A CA 1.928 53.718 52.037 -0.411 0.000 0.627 84 A CB -1.167 17.528 19.000 -0.509 0.000 0.815 84 A HN 0.514 nan 8.150 nan 0.000 0.443 85 D N -0.674 119.450 120.400 -0.461 0.000 2.117 85 D HA -0.161 4.474 4.640 -0.009 0.000 0.198 85 D C 1.925 178.132 176.300 -0.157 0.000 0.982 85 D CA 1.493 55.382 54.000 -0.186 0.000 0.828 85 D CB -0.125 40.560 40.800 -0.191 0.000 0.967 85 D HN 0.595 nan 8.370 nan 0.000 0.464 86 E N -1.030 119.032 120.200 -0.230 0.000 2.285 86 E HA -0.095 4.250 4.350 -0.009 0.000 0.194 86 E C 1.808 178.256 176.600 -0.254 0.000 0.997 86 E CA 0.095 56.370 56.400 -0.208 0.000 0.845 86 E CB 0.080 29.656 29.700 -0.207 0.000 0.782 86 E HN 0.210 nan 8.360 nan 0.000 0.491 87 L N 0.250 121.257 121.223 -0.359 0.000 2.068 87 L HA -0.101 4.234 4.340 -0.009 0.000 0.204 87 L C 2.481 179.251 176.870 -0.166 0.000 1.076 87 L CA 1.318 55.962 54.840 -0.327 0.000 0.753 87 L CB -0.461 41.316 42.059 -0.470 0.000 0.910 87 L HN 0.170 nan 8.230 nan 0.000 0.439 88 V N -2.416 117.434 119.914 -0.107 0.000 2.720 88 V HA -0.116 3.999 4.120 -0.009 0.000 0.256 88 V C 2.234 178.309 176.094 -0.032 0.000 1.082 88 V CA 1.527 63.808 62.300 -0.031 0.000 1.101 88 V CB -1.316 30.541 31.823 0.056 0.000 0.693 88 V HN 0.348 nan 8.190 nan 0.000 0.479 89 A N 1.161 123.949 122.820 -0.054 0.000 1.878 89 A HA -0.015 4.300 4.320 -0.009 0.000 0.213 89 A C 2.007 179.564 177.584 -0.046 0.000 1.192 89 A CA 1.484 53.496 52.037 -0.042 0.000 0.619 89 A CB -0.823 18.148 19.000 -0.048 0.000 0.837 89 A HN 0.687 nan 8.150 nan 0.000 0.446 90 N N 0.424 119.083 118.700 -0.068 0.000 2.521 90 N HA 0.113 4.847 4.740 -0.009 0.000 0.188 90 N C 1.653 177.134 175.510 -0.049 0.000 1.146 90 N CA 0.380 53.395 53.050 -0.059 0.000 0.893 90 N CB -0.040 38.401 38.487 -0.076 0.000 0.975 90 N HN 0.502 nan 8.380 nan 0.000 0.451 91 A N 2.153 124.944 122.820 -0.048 0.000 1.892 91 A HA -0.279 4.036 4.320 -0.009 0.000 0.218 91 A C 2.508 180.083 177.584 -0.014 0.000 1.188 91 A CA 2.423 54.441 52.037 -0.031 0.000 0.631 91 A CB -0.973 nan 19.000 nan 0.000 0.822 91 A HN 0.396 nan 8.150 nan 0.000 0.447 92 K N -1.443 118.949 120.400 -0.012 0.000 2.001 92 K HA -0.162 4.153 4.320 -0.009 0.000 0.214 92 K C 2.449 179.046 176.600 -0.005 0.000 1.050 92 K CA 3.095 59.379 56.287 -0.005 0.000 0.934 92 K CB -2.277 30.219 32.500 -0.006 0.000 0.718 92 K HN 0.821 nan 8.250 nan 0.000 0.443 93 T N -1.168 113.380 114.554 -0.011 0.000 2.788 93 T HA 0.098 4.443 4.350 -0.009 0.000 0.268 93 T C 2.368 177.063 174.700 -0.008 0.000 1.044 93 T CA 3.228 65.323 62.100 -0.009 0.000 1.139 93 T CB -0.744 68.116 68.868 -0.013 0.000 0.867 93 T HN 0.862 nan 8.240 nan 0.000 0.454 94 Y N 0.524 120.818 120.300 -0.010 0.000 2.177 94 Y HA 0.551 5.096 4.550 -0.009 0.000 0.291 94 Y C 2.056 177.956 175.900 0.000 0.000 1.117 94 Y CA 0.681 58.777 58.100 -0.007 0.000 1.114 94 Y CB -0.832 37.620 38.460 -0.012 0.000 1.017 94 Y HN 0.564 nan 8.280 nan 0.000 0.505 95 V N 0.000 119.920 119.914 0.009 0.000 2.409 95 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 95 V CA 0.000 62.317 62.300 0.028 0.000 1.235 95 V CB 0.000 31.863 31.823 0.068 0.000 1.184 95 V HN 0.000 nan 8.190 nan 0.000 0.556