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 2prx_1_A DATA FIRST_RESID 6 DATA SEQUENCE FQDAYXXXXS HCYGXXXXXX XXXXLKSYWR GEQTIAHFXP KPFHTAIPGF DATA SEQUENCE VYGGLIASLI DCHGTGSASA AAQXXXXXXX XXXXXXPRFV TAALNIDYLA DATA SEQUENCE PTPXGVELEL VGEIKEVXXR KVVVEIALSA XXXLCARGHX VAVKXP 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.700 175.800 -0.166 0.000 0.967 6 F CA 0.000 57.864 58.000 -0.227 0.000 1.383 6 F CB 0.000 38.909 39.000 -0.152 0.000 1.145 7 Q N 0.585 120.272 119.800 -0.188 0.000 2.398 7 Q HA 0.081 4.410 4.340 -0.018 0.000 0.204 7 Q C 1.084 177.029 176.000 -0.091 0.000 0.932 7 Q CA 1.406 57.132 55.803 -0.129 0.000 0.916 7 Q CB 0.336 28.996 28.738 -0.130 0.000 1.024 7 Q HN 0.790 nan 8.270 nan 0.000 0.504 8 D N -0.034 120.314 120.400 -0.087 0.000 2.289 8 D HA 0.019 4.649 4.640 -0.018 0.000 0.207 8 D C 1.360 177.642 176.300 -0.029 0.000 0.966 8 D CA 0.899 54.873 54.000 -0.043 0.000 0.868 8 D CB 0.129 40.917 40.800 -0.019 0.000 0.943 8 D HN 0.267 nan 8.370 nan 0.000 0.514 9 A N -0.451 122.347 122.820 -0.037 0.000 2.016 9 A HA 0.291 4.601 4.320 -0.018 0.000 0.217 9 A C 0.980 178.550 177.584 -0.023 0.000 1.162 9 A CA 1.519 53.544 52.037 -0.019 0.000 0.662 9 A CB -0.357 18.634 19.000 -0.014 0.000 0.812 9 A HN 0.351 nan 8.150 nan 0.000 0.450 16 H N -0.104 118.982 119.070 0.028 0.000 2.528 16 H HA 0.456 5.002 4.556 -0.018 0.000 0.282 16 H C 0.773 176.129 175.328 0.047 0.000 1.097 16 H CA -0.277 55.792 56.048 0.035 0.000 1.121 16 H CB 0.153 29.932 29.762 0.027 0.000 1.590 16 H HN 0.348 nan 8.280 nan 0.000 0.553 17 C N 0.110 119.483 119.300 0.121 0.000 2.757 17 C HA 0.017 4.467 4.460 -0.018 0.000 0.303 17 C C 1.546 176.637 174.990 0.169 0.000 1.745 17 C CA -0.171 58.919 59.018 0.120 0.000 2.052 17 C CB 0.069 27.854 27.740 0.075 0.000 1.970 17 C HN 0.655 nan 8.230 nan 0.000 0.586 18 Y N 0.492 120.794 120.300 0.004 0.000 2.468 18 Y HA 0.336 4.875 4.550 -0.018 0.000 0.268 18 Y C 0.843 176.712 175.900 -0.053 0.000 1.177 18 Y CA -0.081 58.010 58.100 -0.014 0.000 1.265 18 Y CB -0.703 37.746 38.460 -0.019 0.000 1.103 18 Y HN 0.691 nan 8.280 nan 0.000 0.522 31 K N 2.767 123.128 120.400 -0.065 0.000 2.293 31 K HA 0.749 5.059 4.320 -0.018 0.000 0.267 31 K C -0.843 175.585 176.600 -0.288 0.000 1.010 31 K CA -0.390 55.793 56.287 -0.173 0.000 0.875 31 K CB 1.695 34.196 32.500 0.001 0.000 1.106 31 K HN 0.562 nan 8.250 nan 0.000 0.450 32 S N 2.504 117.917 115.700 -0.479 0.000 2.537 32 S HA 0.736 5.195 4.470 -0.018 0.000 0.301 32 S C -0.958 173.227 174.600 -0.692 0.000 1.092 32 S CA -0.670 57.326 58.200 -0.341 0.000 1.048 32 S CB 0.830 63.947 63.200 -0.137 0.000 1.053 32 S HN 0.401 nan 8.310 nan 0.000 0.501 33 Y N -1.384 118.878 120.300 -0.064 0.000 2.597 33 Y HA 0.400 4.940 4.550 -0.018 0.000 0.340 33 Y C -0.997 174.850 175.900 -0.088 0.000 1.097 33 Y CA -1.240 56.828 58.100 -0.054 0.000 1.037 33 Y CB 0.901 39.388 38.460 0.044 0.000 1.305 33 Y HN 0.686 nan 8.280 nan 0.000 0.463 34 W N 2.060 123.467 121.300 0.178 0.000 2.210 34 W HA 0.399 5.048 4.660 -0.018 0.000 0.330 34 W C 0.622 177.202 176.519 0.101 0.000 1.334 34 W CA -0.068 57.335 57.345 0.097 0.000 1.227 34 W CB 0.604 30.097 29.460 0.056 0.000 1.178 34 W HN 0.322 nan 8.180 nan 0.000 0.560 35 R N 3.343 124.082 120.500 0.399 0.000 2.868 35 R HA 0.404 4.734 4.340 -0.018 0.000 0.289 35 R C 0.759 177.192 176.300 0.221 0.000 1.443 35 R CA 0.598 56.844 56.100 0.243 0.000 1.651 35 R CB -0.330 30.071 30.300 0.168 0.000 1.242 35 R HN 0.773 nan 8.270 nan 0.000 0.621 36 G N 1.871 110.788 108.800 0.194 0.000 2.652 36 G HA2 -0.388 3.562 3.960 -0.018 0.000 0.278 36 G HA3 -0.388 3.562 3.960 -0.018 0.000 0.278 36 G C 0.476 175.420 174.900 0.072 0.000 1.263 36 G CA 0.382 45.532 45.100 0.082 0.000 0.966 36 G HN 0.504 nan 8.290 nan 0.000 0.544 37 E N 1.419 121.678 120.200 0.098 0.000 2.452 37 E HA 0.285 4.624 4.350 -0.018 0.000 0.197 37 E C 1.381 178.165 176.600 0.307 0.000 1.022 37 E CA 0.442 56.907 56.400 0.108 0.000 0.890 37 E CB 0.354 30.080 29.700 0.043 0.000 0.918 37 E HN 0.604 nan 8.360 nan 0.000 0.496 38 Q N 0.278 120.250 119.800 0.286 0.000 2.180 38 Q HA 0.405 4.734 4.340 -0.018 0.000 0.241 38 Q C -0.026 176.127 176.000 0.254 0.000 0.970 38 Q CA -0.505 55.431 55.803 0.221 0.000 0.919 38 Q CB 1.656 30.471 28.738 0.129 0.000 1.222 38 Q HN 0.081 nan 8.270 nan 0.000 0.482 39 T N -1.923 112.662 114.554 0.053 0.000 2.938 39 T HA 0.829 5.169 4.350 -0.018 0.000 0.285 39 T C -0.558 174.223 174.700 0.135 0.000 1.028 39 T CA -0.770 61.301 62.100 -0.048 0.000 1.005 39 T CB 1.187 69.811 68.868 -0.408 0.000 1.157 39 T HN 0.613 nan 8.240 nan 0.000 0.550 40 I N -0.445 120.240 120.570 0.191 0.000 2.908 40 I HA 0.683 4.842 4.170 -0.018 0.000 0.300 40 I C -1.792 174.320 176.117 -0.009 0.000 1.385 40 I CA -0.813 60.512 61.300 0.040 0.000 1.004 40 I CB 1.752 39.762 38.000 0.016 0.000 1.309 40 I HN 1.230 nan 8.210 nan 0.000 0.449 41 A N 3.752 126.351 122.820 -0.369 0.000 2.609 41 A HA 0.865 5.174 4.320 -0.018 0.000 0.291 41 A C -1.999 175.284 177.584 -0.503 0.000 1.096 41 A CA -0.394 51.485 52.037 -0.262 0.000 0.684 41 A CB 1.535 20.378 19.000 -0.262 0.000 1.282 41 A HN 0.852 nan 8.150 nan 0.000 0.412 42 H N -1.164 117.907 119.070 0.003 0.000 2.851 42 H HA 0.793 5.339 4.556 -0.016 0.000 0.372 42 H C -1.263 174.140 175.328 0.125 0.000 1.158 42 H CA -0.186 55.880 56.048 0.030 0.000 1.159 42 H CB 2.036 31.811 29.762 0.021 0.000 1.757 42 H HN 0.709 nan 8.280 nan 0.000 0.546 46 K N 1.445 121.733 120.400 -0.187 0.000 2.168 46 K HA 0.261 4.570 4.320 -0.018 0.000 0.258 46 K C -1.852 174.523 176.600 -0.375 0.000 1.010 46 K CA -1.408 54.672 56.287 -0.345 0.000 0.929 46 K CB 0.223 32.281 32.500 -0.736 0.000 0.998 46 K HN 0.163 nan 8.250 nan 0.000 0.479 47 P HA -0.157 nan 4.420 nan 0.000 0.220 47 P C 0.714 177.987 177.300 -0.044 0.000 1.144 47 P CA 1.262 64.299 63.100 -0.106 0.000 0.800 47 P CB -0.028 31.667 31.700 -0.008 0.000 0.772 48 F N -3.996 115.990 119.950 0.060 0.000 2.776 48 F HA 0.205 4.721 4.527 -0.018 0.000 0.300 48 F C 1.088 176.872 175.800 -0.027 0.000 1.116 48 F CA -0.158 57.835 58.000 -0.012 0.000 1.375 48 F CB -1.904 37.053 39.000 -0.072 0.000 1.109 48 F HN -0.070 nan 8.300 nan 0.000 0.585 49 H N 1.846 120.873 119.070 -0.071 0.000 3.383 49 H HA 0.132 4.677 4.556 -0.018 0.000 0.283 49 H C 0.611 176.035 175.328 0.159 0.000 1.218 49 H CA 0.217 56.328 56.048 0.105 0.000 1.223 49 H CB -0.819 28.994 29.762 0.085 0.000 1.352 49 H HN 0.302 nan 8.280 nan 0.000 0.654 50 T N -3.672 110.994 114.554 0.188 0.000 2.849 50 T HA 0.512 4.852 4.350 -0.018 0.000 0.284 50 T C 1.372 176.187 174.700 0.191 0.000 1.004 50 T CA -0.338 61.870 62.100 0.180 0.000 1.021 50 T CB 1.950 70.888 68.868 0.116 0.000 1.013 50 T HN 0.278 nan 8.240 nan 0.000 0.527 51 A N 1.430 124.389 122.820 0.231 0.000 2.051 51 A HA 0.556 4.865 4.320 -0.018 0.000 0.218 51 A C 1.057 178.731 177.584 0.149 0.000 1.575 51 A CA 0.021 52.198 52.037 0.233 0.000 0.700 51 A CB -0.182 18.967 19.000 0.249 0.000 1.245 51 A HN 0.961 nan 8.150 nan 0.000 0.536 52 I N -2.793 117.883 120.570 0.176 0.000 2.846 52 I HA 0.563 4.722 4.170 -0.018 0.000 0.307 52 I C -3.107 173.121 176.117 0.185 0.000 1.053 52 I CA -2.810 58.589 61.300 0.165 0.000 1.050 52 I CB 1.195 39.307 38.000 0.186 0.000 1.239 52 I HN -0.071 nan 8.210 nan 0.000 0.439 53 P HA 0.142 nan 4.420 nan 0.000 0.264 53 P C 0.763 178.051 177.300 -0.020 0.000 1.183 53 P CA 1.391 64.522 63.100 0.052 0.000 0.763 53 P CB 0.418 32.135 31.700 0.029 0.000 0.807 54 G N 0.832 109.550 108.800 -0.136 0.000 2.213 54 G HA2 -0.214 3.735 3.960 -0.018 0.000 0.236 54 G HA3 -0.214 3.735 3.960 -0.018 0.000 0.236 54 G C -0.153 174.358 174.900 -0.647 0.000 0.991 54 G CA -0.463 44.377 45.100 -0.434 0.000 0.629 54 G HN 0.423 nan 8.290 nan 0.000 0.517 55 F N -0.661 119.321 119.950 0.053 0.000 2.620 55 F HA 0.729 5.247 4.527 -0.015 0.000 0.320 55 F C 0.267 176.125 175.800 0.097 0.000 1.069 55 F CA -1.233 56.806 58.000 0.066 0.000 0.953 55 F CB 1.909 40.947 39.000 0.063 0.000 1.322 55 F HN 0.002 nan 8.300 nan 0.000 0.479 56 V N 1.635 121.746 119.914 0.328 0.000 2.439 56 V HA 0.129 4.238 4.120 -0.018 0.000 0.282 56 V C -0.646 175.625 176.094 0.295 0.000 1.039 56 V CA -0.835 61.627 62.300 0.271 0.000 0.913 56 V CB 0.992 32.943 31.823 0.214 0.000 0.983 56 V HN 0.574 nan 8.190 nan 0.000 0.460 57 Y N 3.765 124.173 120.300 0.180 0.000 2.805 57 Y HA 0.127 4.668 4.550 -0.016 0.000 0.331 57 Y C 1.429 177.410 175.900 0.135 0.000 1.241 57 Y CA 0.260 58.451 58.100 0.152 0.000 1.546 57 Y CB 0.806 39.383 38.460 0.195 0.000 1.248 57 Y HN 0.746 nan 8.280 nan 0.000 0.559 58 G N 4.359 112.990 108.800 -0.282 0.000 2.442 58 G HA2 -0.266 3.683 3.960 -0.018 0.000 0.219 58 G HA3 -0.266 3.683 3.960 -0.018 0.000 0.219 58 G C 1.627 176.204 174.900 -0.538 0.000 1.141 58 G CA 0.700 45.584 45.100 -0.360 0.000 0.763 58 G HN 0.966 nan 8.290 nan 0.000 0.554 59 G N 0.863 108.859 108.800 -1.340 0.000 2.446 59 G HA2 -0.180 3.770 3.960 -0.018 0.000 0.217 59 G HA3 -0.180 3.770 3.960 -0.018 0.000 0.217 59 G C 1.736 176.477 174.900 -0.265 0.000 1.168 59 G CA 1.097 45.740 45.100 -0.761 0.000 0.771 59 G HN 0.417 nan 8.290 nan 0.000 0.551 60 L N 0.941 122.048 121.223 -0.193 0.000 2.012 60 L HA -0.005 4.325 4.340 -0.018 0.000 0.210 60 L C 2.740 179.605 176.870 -0.008 0.000 1.073 60 L CA 1.424 56.320 54.840 0.093 0.000 0.748 60 L CB -0.471 41.747 42.059 0.266 0.000 0.891 60 L HN 0.288 nan 8.230 nan 0.000 0.431 61 I N -0.353 120.209 120.570 -0.013 0.000 2.127 61 I HA -0.331 3.828 4.170 -0.018 0.000 0.241 61 I C 2.578 178.686 176.117 -0.015 0.000 1.075 61 I CA 1.383 62.689 61.300 0.010 0.000 1.334 61 I CB -0.841 37.217 38.000 0.097 0.000 1.040 61 I HN 0.384 nan 8.210 nan 0.000 0.405 62 A N 0.233 123.062 122.820 0.015 0.000 1.972 62 A HA -0.183 4.126 4.320 -0.018 0.000 0.219 62 A C 2.473 180.043 177.584 -0.024 0.000 1.169 62 A CA 2.128 54.169 52.037 0.007 0.000 0.635 62 A CB -0.602 18.434 19.000 0.059 0.000 0.810 62 A HN 0.432 nan 8.150 nan 0.000 0.446 63 S N -0.066 115.621 115.700 -0.023 0.000 2.368 63 S HA -0.065 4.395 4.470 -0.018 0.000 0.224 63 S C 1.762 176.296 174.600 -0.109 0.000 1.029 63 S CA 1.452 59.643 58.200 -0.015 0.000 0.988 63 S CB -0.414 62.832 63.200 0.076 0.000 0.838 63 S HN 0.539 nan 8.310 nan 0.000 0.462 64 L N 0.706 121.824 121.223 -0.175 0.000 2.156 64 L HA 0.024 4.353 4.340 -0.018 0.000 0.208 64 L C 2.116 178.898 176.870 -0.147 0.000 1.095 64 L CA 0.782 55.466 54.840 -0.260 0.000 0.770 64 L CB -0.518 41.352 42.059 -0.315 0.000 0.914 64 L HN 0.260 nan 8.230 nan 0.000 0.439 65 I N -0.040 120.470 120.570 -0.100 0.000 2.252 65 I HA -0.281 3.879 4.170 -0.018 0.000 0.245 65 I C 2.353 178.438 176.117 -0.054 0.000 1.102 65 I CA 1.230 62.493 61.300 -0.061 0.000 1.385 65 I CB -0.257 37.698 38.000 -0.075 0.000 1.064 65 I HN 0.288 nan 8.210 nan 0.000 0.414 66 D N 0.602 120.964 120.400 -0.064 0.000 2.104 66 D HA -0.199 4.430 4.640 -0.018 0.000 0.194 66 D C 2.175 178.432 176.300 -0.073 0.000 0.994 66 D CA 1.639 55.604 54.000 -0.058 0.000 0.830 66 D CB -0.121 40.657 40.800 -0.036 0.000 0.959 66 D HN 0.343 nan 8.370 nan 0.000 0.452 67 C N -0.710 118.535 119.300 -0.092 0.000 2.464 67 C HA 0.030 4.479 4.460 -0.018 0.000 0.278 67 C C 2.495 177.418 174.990 -0.112 0.000 1.375 67 C CA 0.502 59.455 59.018 -0.109 0.000 1.761 67 C CB -1.357 26.293 27.740 -0.151 0.000 1.944 67 C HN 0.492 nan 8.230 nan 0.000 0.509 68 H N 1.177 120.129 119.070 -0.197 0.000 2.389 68 H HA 0.025 4.570 4.556 -0.019 0.000 0.299 68 H C 2.259 177.468 175.328 -0.198 0.000 1.081 68 H CA 1.894 57.818 56.048 -0.206 0.000 1.345 68 H CB -0.487 29.156 29.762 -0.197 0.000 1.393 68 H HN 0.334 nan 8.280 nan 0.000 0.520 69 G N -1.294 107.371 108.800 -0.226 0.000 2.408 69 G HA2 -0.202 3.747 3.960 -0.018 0.000 0.217 69 G HA3 -0.202 3.747 3.960 -0.018 0.000 0.217 69 G C 1.712 176.457 174.900 -0.258 0.000 1.150 69 G CA 1.076 46.019 45.100 -0.262 0.000 0.776 69 G HN 0.449 nan 8.290 nan 0.000 0.542 70 T N 0.726 115.167 114.554 -0.188 0.000 2.851 70 T HA 0.049 4.389 4.350 -0.018 0.000 0.262 70 T C 2.519 177.087 174.700 -0.219 0.000 1.043 70 T CA 1.225 63.242 62.100 -0.139 0.000 1.140 70 T CB -0.464 68.372 68.868 -0.054 0.000 0.872 70 T HN 0.319 nan 8.240 nan 0.000 0.446 71 G N 1.463 110.111 108.800 -0.254 0.000 2.491 71 G HA2 -0.237 3.713 3.960 -0.018 0.000 0.218 71 G HA3 -0.237 3.713 3.960 -0.018 0.000 0.218 71 G C 1.883 176.527 174.900 -0.428 0.000 1.180 71 G CA 1.283 46.200 45.100 -0.305 0.000 0.774 71 G HN 0.496 nan 8.290 nan 0.000 0.562 72 S N 1.249 116.617 115.700 -0.554 0.000 2.374 72 S HA -0.134 4.325 4.470 -0.018 0.000 0.227 72 S C 2.767 177.069 174.600 -0.497 0.000 1.037 72 S CA 1.484 59.316 58.200 -0.613 0.000 1.024 72 S CB -0.526 62.297 63.200 -0.629 0.000 0.861 72 S HN 0.661 nan 8.310 nan 0.000 0.456 73 A N 1.322 123.864 122.820 -0.462 0.000 1.858 73 A HA -0.104 4.205 4.320 -0.018 0.000 0.216 73 A C 2.401 179.503 177.584 -0.803 0.000 1.190 73 A CA 1.995 53.666 52.037 -0.609 0.000 0.617 73 A CB -1.121 17.530 19.000 -0.581 0.000 0.827 73 A HN 0.438 nan 8.150 nan 0.000 0.443 74 S N -0.485 114.837 115.700 -0.630 0.000 2.370 74 S HA -0.061 4.399 4.470 -0.018 0.000 0.226 74 S C 2.310 176.752 174.600 -0.263 0.000 1.033 74 S CA 1.284 59.230 58.200 -0.424 0.000 1.011 74 S CB -0.485 62.621 63.200 -0.157 0.000 0.852 74 S HN 0.798 nan 8.310 nan 0.000 0.457 75 A N 1.573 124.232 122.820 -0.269 0.000 1.858 75 A HA 0.045 4.355 4.320 -0.018 0.000 0.216 75 A C 2.380 180.007 177.584 0.072 0.000 1.190 75 A CA 1.874 53.844 52.037 -0.112 0.000 0.617 75 A CB -1.266 17.509 19.000 -0.375 0.000 0.827 75 A HN 0.535 nan 8.150 nan 0.000 0.443 76 A N -0.136 122.670 122.820 -0.023 0.000 1.883 76 A HA 0.073 4.382 4.320 -0.018 0.000 0.217 76 A C 2.533 180.122 177.584 0.008 0.000 1.186 76 A CA 2.479 54.573 52.037 0.094 0.000 0.624 76 A CB -1.130 17.853 19.000 -0.029 0.000 0.822 76 A HN 1.156 nan 8.150 nan 0.000 0.444 77 A N -0.954 121.787 122.820 -0.133 0.000 1.902 77 A HA -0.110 4.199 4.320 -0.018 0.000 0.217 77 A C 1.666 179.267 177.584 0.028 0.000 1.181 77 A CA 1.362 53.372 52.037 -0.046 0.000 0.623 77 A CB -0.521 18.458 19.000 -0.034 0.000 0.818 77 A HN 0.696 nan 8.150 nan 0.000 0.443 93 R N 1.511 122.092 120.500 0.135 0.000 2.298 93 R HA 0.680 5.010 4.340 -0.018 0.000 0.310 93 R C -0.581 175.811 176.300 0.154 0.000 1.068 93 R CA -0.154 56.019 56.100 0.122 0.000 0.957 93 R CB 0.564 30.890 30.300 0.043 0.000 1.003 93 R HN 0.215 nan 8.270 nan 0.000 0.454 94 F N 1.478 121.404 119.950 -0.040 0.000 2.561 94 F HA 0.507 5.022 4.527 -0.020 0.000 0.321 94 F C 0.051 175.825 175.800 -0.043 0.000 1.065 94 F CA -0.916 57.058 58.000 -0.044 0.000 0.934 94 F CB 2.061 41.025 39.000 -0.060 0.000 1.215 94 F HN 0.237 nan 8.300 nan 0.000 0.471 95 V N -1.270 118.675 119.914 0.050 0.000 2.914 95 V HA 0.660 4.769 4.120 -0.018 0.000 0.314 95 V C -0.367 175.747 176.094 0.033 0.000 1.084 95 V CA -0.835 61.480 62.300 0.025 0.000 0.963 95 V CB 1.336 33.146 31.823 -0.022 0.000 1.025 95 V HN 0.673 nan 8.190 nan 0.000 0.432 96 T N 2.705 117.270 114.554 0.018 0.000 2.851 96 T HA 0.567 4.906 4.350 -0.018 0.000 0.298 96 T C 1.005 175.706 174.700 0.002 0.000 0.977 96 T CA 0.552 62.657 62.100 0.008 0.000 1.126 96 T CB 1.443 70.309 68.868 -0.003 0.000 0.916 96 T HN 1.200 nan 8.240 nan 0.000 0.529 97 A N 2.711 125.531 122.820 0.001 0.000 1.993 97 A HA 0.728 5.037 4.320 -0.018 0.000 0.207 97 A C 1.006 178.594 177.584 0.007 0.000 1.224 97 A CA 0.338 52.375 52.037 0.000 0.000 0.749 97 A CB 0.287 19.286 19.000 -0.001 0.000 0.884 97 A HN 0.921 nan 8.150 nan 0.000 0.467 98 A N -0.750 122.074 122.820 0.007 0.000 2.520 98 A HA 0.658 4.967 4.320 -0.018 0.000 0.298 98 A C -1.756 175.830 177.584 0.004 0.000 1.051 98 A CA -0.337 51.712 52.037 0.019 0.000 0.690 98 A CB 1.308 20.334 19.000 0.043 0.000 1.281 98 A HN 0.826 nan 8.150 nan 0.000 0.402 99 L N 2.489 123.721 121.223 0.014 0.000 2.491 99 L HA 0.550 4.880 4.340 -0.018 0.000 0.267 99 L C -1.635 175.252 176.870 0.028 0.000 0.971 99 L CA -0.373 54.468 54.840 0.002 0.000 0.857 99 L CB 1.709 43.760 42.059 -0.015 0.000 1.226 99 L HN 0.660 nan 8.230 nan 0.000 0.408 100 N N 6.759 125.490 118.700 0.052 0.000 2.392 100 N HA 0.645 5.374 4.740 -0.018 0.000 0.283 100 N C -1.111 174.403 175.510 0.007 0.000 1.003 100 N CA -0.159 52.921 53.050 0.050 0.000 0.892 100 N CB 2.286 40.822 38.487 0.081 0.000 1.193 100 N HN 0.524 nan 8.380 nan 0.000 0.487 101 I N 0.945 121.496 120.570 -0.032 0.000 2.534 101 I HA 0.215 4.375 4.170 -0.018 0.000 0.288 101 I C -0.836 175.174 176.117 -0.178 0.000 1.077 101 I CA -0.781 60.422 61.300 -0.160 0.000 1.051 101 I CB 2.272 40.109 38.000 -0.271 0.000 1.234 101 I HN 0.157 nan 8.210 nan 0.000 0.425 102 D N 6.281 126.558 120.400 -0.206 0.000 2.274 102 D HA 0.239 4.869 4.640 -0.018 0.000 0.239 102 D C -1.008 175.143 176.300 -0.250 0.000 1.104 102 D CA -0.216 53.710 54.000 -0.122 0.000 0.840 102 D CB 1.532 42.297 40.800 -0.060 0.000 1.100 102 D HN 0.317 nan 8.370 nan 0.000 0.477 103 Y N 1.914 122.204 120.300 -0.018 0.000 2.595 103 Y HA 0.133 4.671 4.550 -0.019 0.000 0.347 103 Y C 1.498 177.384 175.900 -0.024 0.000 1.025 103 Y CA -0.366 57.720 58.100 -0.024 0.000 1.295 103 Y CB 0.703 39.144 38.460 -0.032 0.000 1.147 103 Y HN 0.292 nan 8.280 nan 0.000 0.515 104 L N 2.257 123.512 121.223 0.054 0.000 2.341 104 L HA 0.291 4.620 4.340 -0.018 0.000 0.214 104 L C 0.967 177.857 176.870 0.032 0.000 1.115 104 L CA 0.388 55.245 54.840 0.029 0.000 0.820 104 L CB -0.009 42.050 42.059 0.000 0.000 0.944 104 L HN 0.631 nan 8.230 nan 0.000 0.452 105 A N -0.963 121.883 122.820 0.044 0.000 2.601 105 A HA 0.652 4.962 4.320 -0.018 0.000 0.291 105 A C -2.720 174.867 177.584 0.006 0.000 1.075 105 A CA -0.929 51.118 52.037 0.017 0.000 0.671 105 A CB 0.448 19.462 19.000 0.023 0.000 1.277 105 A HN -0.207 nan 8.150 nan 0.000 0.417 106 P HA 0.360 nan 4.420 nan 0.000 0.271 106 P C -0.479 176.859 177.300 0.063 0.000 1.216 106 P CA 0.304 63.290 63.100 -0.190 0.000 0.776 106 P CB 0.473 31.744 31.700 -0.716 0.000 0.881 107 T N 4.585 119.243 114.554 0.173 0.000 2.781 107 T HA 0.347 4.686 4.350 -0.018 0.000 0.305 107 T C -2.174 172.755 174.700 0.382 0.000 1.001 107 T CA -1.335 60.910 62.100 0.242 0.000 0.950 107 T CB 0.326 69.300 68.868 0.177 0.000 0.955 107 T HN 0.274 nan 8.240 nan 0.000 0.471 111 V N 0.632 120.524 119.914 -0.036 0.000 2.735 111 V HA 0.452 4.561 4.120 -0.018 0.000 0.310 111 V C 0.086 176.165 176.094 -0.024 0.000 1.061 111 V CA -1.071 61.214 62.300 -0.026 0.000 0.913 111 V CB 2.250 34.071 31.823 -0.005 0.000 1.005 111 V HN 0.359 nan 8.190 nan 0.000 0.428 112 E N 3.472 123.657 120.200 -0.026 0.000 2.480 112 E HA 0.130 4.470 4.350 -0.018 0.000 0.258 112 E C -1.172 175.461 176.600 0.054 0.000 0.984 112 E CA -0.119 56.276 56.400 -0.008 0.000 0.930 112 E CB 0.443 30.134 29.700 -0.014 0.000 0.936 112 E HN 0.472 nan 8.360 nan 0.000 0.466 113 L N 4.347 125.616 121.223 0.077 0.000 2.307 113 L HA 0.360 4.690 4.340 -0.018 0.000 0.282 113 L C 0.321 177.231 176.870 0.066 0.000 1.051 113 L CA -0.382 54.506 54.840 0.080 0.000 0.804 113 L CB 1.245 43.359 42.059 0.092 0.000 1.197 113 L HN 0.587 nan 8.230 nan 0.000 0.431 114 E N 3.101 123.299 120.200 -0.002 0.000 2.166 114 E HA 0.535 4.874 4.350 -0.018 0.000 0.275 114 E C -1.581 174.867 176.600 -0.253 0.000 0.941 114 E CA -0.774 55.502 56.400 -0.205 0.000 0.784 114 E CB 1.445 31.080 29.700 -0.109 0.000 1.115 114 E HN 0.397 nan 8.360 nan 0.000 0.399 115 L N 4.689 125.661 121.223 -0.418 0.000 2.319 115 L HA 0.392 4.721 4.340 -0.018 0.000 0.281 115 L C -1.088 175.482 176.870 -0.501 0.000 1.005 115 L CA -0.655 53.913 54.840 -0.454 0.000 0.828 115 L CB 1.844 43.514 42.059 -0.649 0.000 1.227 115 L HN 0.354 nan 8.230 nan 0.000 0.415 116 V N 1.964 121.749 119.914 -0.216 0.000 2.540 116 V HA 0.804 4.913 4.120 -0.018 0.000 0.302 116 V C 0.394 176.549 176.094 0.102 0.000 1.035 116 V CA -0.665 61.617 62.300 -0.030 0.000 0.873 116 V CB 1.748 33.556 31.823 -0.025 0.000 0.992 116 V HN 0.779 nan 8.190 nan 0.000 0.428 117 G N 2.016 110.937 108.800 0.202 0.000 2.379 117 G HA2 0.609 4.559 3.960 -0.018 0.000 0.327 117 G HA3 0.609 4.559 3.960 -0.018 0.000 0.327 117 G C -1.019 173.889 174.900 0.013 0.000 1.145 117 G CA -0.279 44.857 45.100 0.059 0.000 0.905 117 G HN 0.561 nan 8.290 nan 0.000 0.466 118 E N 1.951 122.151 120.200 -0.000 0.000 2.134 118 E HA 0.312 4.651 4.350 -0.018 0.000 0.278 118 E C -0.117 176.478 176.600 -0.008 0.000 0.959 118 E CA -1.052 55.355 56.400 0.012 0.000 0.783 118 E CB 0.889 30.602 29.700 0.020 0.000 1.095 118 E HN 0.153 nan 8.360 nan 0.000 0.399 119 I N 5.958 126.536 120.570 0.014 0.000 2.363 119 I HA 0.083 4.243 4.170 -0.018 0.000 0.292 119 I C 1.039 177.165 176.117 0.015 0.000 1.075 119 I CA -0.146 61.156 61.300 0.002 0.000 1.333 119 I CB 0.650 38.674 38.000 0.040 0.000 1.415 119 I HN 0.417 nan 8.210 nan 0.000 0.502 120 K N 4.863 125.268 120.400 0.008 0.000 2.356 120 K HA 0.142 4.451 4.320 -0.018 0.000 0.195 120 K C 0.542 177.159 176.600 0.028 0.000 1.037 120 K CA 0.382 56.686 56.287 0.028 0.000 1.014 120 K CB 0.847 33.380 32.500 0.054 0.000 0.815 120 K HN 0.735 nan 8.250 nan 0.000 0.507 121 E N -0.158 120.053 120.200 0.019 0.000 2.472 121 E HA 0.202 4.542 4.350 -0.018 0.000 0.290 121 E C -1.612 175.000 176.600 0.019 0.000 1.059 121 E CA -0.352 56.062 56.400 0.023 0.000 0.861 121 E CB 1.085 30.805 29.700 0.033 0.000 1.213 121 E HN -0.201 nan 8.360 nan 0.000 0.425 126 K N 0.701 121.253 120.400 0.252 0.000 2.592 126 K HA 0.492 4.801 4.320 -0.018 0.000 0.265 126 K C -1.680 175.070 176.600 0.251 0.000 1.006 126 K CA -0.285 56.164 56.287 0.271 0.000 0.907 126 K CB 2.184 34.743 32.500 0.099 0.000 1.309 126 K HN 0.066 nan 8.250 nan 0.000 0.452 127 V N 3.097 123.163 119.914 0.254 0.000 2.581 127 V HA 0.520 4.630 4.120 -0.018 0.000 0.303 127 V C -0.208 175.887 176.094 0.002 0.000 1.041 127 V CA -0.991 61.330 62.300 0.036 0.000 0.907 127 V CB 1.701 33.431 31.823 -0.154 0.000 0.994 127 V HN 0.450 nan 8.190 nan 0.000 0.442 128 V N 4.644 124.541 119.914 -0.027 0.000 2.398 128 V HA 0.612 4.721 4.120 -0.018 0.000 0.286 128 V C -0.302 175.728 176.094 -0.108 0.000 1.026 128 V CA -0.315 61.940 62.300 -0.076 0.000 0.868 128 V CB 1.809 33.635 31.823 0.005 0.000 0.982 128 V HN 0.688 nan 8.190 nan 0.000 0.443 129 V N 3.971 123.766 119.914 -0.198 0.000 2.789 129 V HA 0.529 4.639 4.120 -0.018 0.000 0.311 129 V C -0.437 175.573 176.094 -0.140 0.000 1.073 129 V CA -0.801 61.406 62.300 -0.154 0.000 0.921 129 V CB 2.081 33.795 31.823 -0.181 0.000 1.009 129 V HN 0.930 nan 8.190 nan 0.000 0.426 130 E N 3.214 123.381 120.200 -0.054 0.000 2.158 130 E HA 0.714 5.053 4.350 -0.018 0.000 0.271 130 E C -1.762 174.828 176.600 -0.016 0.000 0.911 130 E CA -0.607 55.788 56.400 -0.008 0.000 0.767 130 E CB 1.620 31.346 29.700 0.043 0.000 1.120 130 E HN 0.606 nan 8.360 nan 0.000 0.405 131 I N 2.918 123.478 120.570 -0.017 0.000 2.569 131 I HA 0.531 4.691 4.170 -0.018 0.000 0.296 131 I C -0.712 175.390 176.117 -0.024 0.000 1.028 131 I CA -0.592 60.708 61.300 0.000 0.000 1.082 131 I CB 2.213 40.222 38.000 0.015 0.000 1.264 131 I HN 0.567 nan 8.210 nan 0.000 0.429 132 A N 6.263 129.064 122.820 -0.030 0.000 2.332 132 A HA 0.764 5.074 4.320 -0.018 0.000 0.300 132 A C -1.225 176.316 177.584 -0.072 0.000 1.153 132 A CA -0.475 51.534 52.037 -0.048 0.000 0.764 132 A CB 0.909 19.890 19.000 -0.032 0.000 1.174 132 A HN 0.745 nan 8.150 nan 0.000 0.467 133 L N 2.694 123.871 121.223 -0.076 0.000 2.295 133 L HA 0.726 5.056 4.340 -0.018 0.000 0.285 133 L C -0.220 176.626 176.870 -0.039 0.000 1.035 133 L CA 0.133 54.928 54.840 -0.074 0.000 0.806 133 L CB 1.612 43.630 42.059 -0.068 0.000 1.214 133 L HN 0.655 nan 8.230 nan 0.000 0.426 134 S N 3.301 118.983 115.700 -0.030 0.000 2.600 134 S HA 1.008 5.467 4.470 -0.018 0.000 0.300 134 S C -0.720 173.893 174.600 0.022 0.000 1.087 134 S CA -0.270 57.930 58.200 -0.000 0.000 0.965 134 S CB 1.948 65.146 63.200 -0.003 0.000 1.089 134 S HN 0.942 nan 8.310 nan 0.000 0.496 140 C N 2.617 121.922 119.300 0.007 0.000 2.820 140 C HA 0.899 5.348 4.460 -0.018 0.000 0.323 140 C C 0.824 175.811 174.990 -0.005 0.000 1.279 140 C CA 0.383 59.416 59.018 0.024 0.000 1.790 140 C CB 0.052 27.824 27.740 0.053 0.000 2.328 140 C HN 0.912 nan 8.230 nan 0.000 0.579 141 A N 0.247 123.031 122.820 -0.060 0.000 2.540 141 A HA 0.732 5.042 4.320 -0.018 0.000 0.297 141 A C -1.236 176.259 177.584 -0.149 0.000 1.056 141 A CA -0.357 51.582 52.037 -0.162 0.000 0.700 141 A CB 0.831 19.650 19.000 -0.302 0.000 1.280 141 A HN 0.124 nan 8.150 nan 0.000 0.398 142 R N 0.992 121.402 120.500 -0.150 0.000 2.255 142 R HA 0.620 4.950 4.340 -0.018 0.000 0.326 142 R C 0.275 176.502 176.300 -0.122 0.000 0.986 142 R CA 0.382 56.421 56.100 -0.102 0.000 0.847 142 R CB 1.256 31.518 30.300 -0.063 0.000 1.111 142 R HN 1.132 nan 8.270 nan 0.000 0.452 143 G N 2.025 110.772 108.800 -0.088 0.000 2.416 143 G HA2 0.425 4.375 3.960 -0.018 0.000 0.329 143 G HA3 0.425 4.375 3.960 -0.018 0.000 0.329 143 G C -1.344 173.560 174.900 0.006 0.000 1.173 143 G CA -0.278 44.782 45.100 -0.066 0.000 0.929 143 G HN 0.675 nan 8.290 nan 0.000 0.475 147 A N 4.522 127.367 122.820 0.042 0.000 2.330 147 A HA 1.011 5.320 4.320 -0.018 0.000 0.327 147 A C -0.381 177.357 177.584 0.256 0.000 1.155 147 A CA -0.409 51.722 52.037 0.157 0.000 0.803 147 A CB 1.854 20.978 19.000 0.206 0.000 1.208 147 A HN 1.776 nan 8.150 nan 0.000 0.477 148 V N 0.099 120.044 119.914 0.051 0.000 2.960 148 V HA 0.660 4.770 4.120 -0.018 0.000 0.315 148 V C 0.100 175.743 176.094 -0.751 0.000 1.087 148 V CA -1.028 61.125 62.300 -0.246 0.000 0.982 148 V CB 1.344 33.077 31.823 -0.149 0.000 1.039 148 V HN 1.074 nan 8.190 nan 0.000 0.437 151 P HA 0.000 nan 4.420 nan 0.000 0.216 151 P CA 0.000 63.056 63.100 -0.073 0.000 0.800 151 P CB 0.000 31.661 31.700 -0.064 0.000 0.726