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 2wp0_1_C DATA FIRST_RESID 6 DATA SEQUENCE NIEKEILALV KQNPKVSLIE YENYFSQLKY NPNASKSDIA FFYAPNQVLC DATA SEQUENCE TTITAKYGAL LKEILSQNKX GMHLAHSVDV RIEVAP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.581 175.510 0.118 0.000 1.280 6 N CA 0.000 53.130 53.050 0.134 0.000 0.885 6 N CB 0.000 38.549 38.487 0.103 0.000 1.341 7 I N 2.212 122.834 120.570 0.087 0.000 2.462 7 I HA -0.187 3.984 4.170 0.000 0.000 0.259 7 I C 1.782 177.936 176.117 0.061 0.000 1.156 7 I CA 1.366 62.705 61.300 0.065 0.000 1.417 7 I CB -0.379 37.651 38.000 0.050 0.000 1.088 7 I HN 0.266 nan 8.210 nan 0.000 0.442 8 E N 1.021 121.270 120.200 0.083 0.000 2.516 8 E HA -0.127 4.223 4.350 0.000 0.000 0.199 8 E C 1.722 178.318 176.600 -0.008 0.000 1.069 8 E CA 0.262 56.687 56.400 0.042 0.000 0.876 8 E CB 0.040 29.794 29.700 0.091 0.000 0.843 8 E HN 0.490 nan 8.360 nan 0.000 0.530 9 K N 0.243 120.674 120.400 0.053 0.000 2.365 9 K HA -0.055 4.265 4.320 0.000 0.000 0.197 9 K C 1.184 177.807 176.600 0.038 0.000 1.042 9 K CA 0.224 56.549 56.287 0.064 0.000 0.987 9 K CB 0.254 32.827 32.500 0.122 0.000 0.779 9 K HN 0.052 nan 8.250 nan 0.000 0.484 10 E N 1.234 121.448 120.200 0.023 0.000 2.432 10 E HA -0.262 4.088 4.350 0.000 0.000 0.215 10 E C 1.614 178.203 176.600 -0.018 0.000 1.082 10 E CA 1.025 57.427 56.400 0.003 0.000 0.861 10 E CB -0.616 29.082 29.700 -0.004 0.000 0.755 10 E HN 0.468 nan 8.360 nan 0.000 0.499 11 I N 0.086 120.637 120.570 -0.032 0.000 2.143 11 I HA -0.350 3.820 4.170 0.000 0.000 0.245 11 I C 2.228 178.319 176.117 -0.044 0.000 1.068 11 I CA 1.325 62.596 61.300 -0.049 0.000 1.326 11 I CB -0.561 37.415 38.000 -0.041 0.000 1.028 11 I HN 0.127 nan 8.210 nan 0.000 0.412 12 L N 0.798 122.030 121.223 0.016 0.000 2.127 12 L HA -0.179 4.161 4.340 0.000 0.000 0.211 12 L C 2.727 179.645 176.870 0.079 0.000 1.089 12 L CA 1.905 56.810 54.840 0.109 0.000 0.757 12 L CB -0.827 41.356 42.059 0.205 0.000 0.899 12 L HN 0.233 nan 8.230 nan 0.000 0.434 13 A N -0.903 121.914 122.820 -0.006 0.000 1.968 13 A HA -0.088 4.232 4.320 0.000 0.000 0.217 13 A C 2.304 179.817 177.584 -0.118 0.000 1.169 13 A CA 1.074 53.061 52.037 -0.083 0.000 0.638 13 A CB -0.610 18.355 19.000 -0.058 0.000 0.812 13 A HN 0.349 nan 8.150 nan 0.000 0.446 14 L N -0.316 120.848 121.223 -0.099 0.000 2.131 14 L HA -0.155 4.185 4.340 0.000 0.000 0.210 14 L C 2.419 179.191 176.870 -0.164 0.000 1.092 14 L CA 1.024 55.795 54.840 -0.115 0.000 0.759 14 L CB -0.255 41.745 42.059 -0.099 0.000 0.903 14 L HN 0.301 nan 8.230 nan 0.000 0.435 15 V N -0.657 119.139 119.914 -0.196 0.000 2.302 15 V HA -0.250 3.870 4.120 0.000 0.000 0.243 15 V C 2.399 178.317 176.094 -0.293 0.000 1.036 15 V CA 1.506 63.615 62.300 -0.317 0.000 1.020 15 V CB -0.491 31.057 31.823 -0.458 0.000 0.657 15 V HN 0.362 nan 8.190 nan 0.000 0.453 16 K N 0.455 120.674 120.400 -0.301 0.000 2.020 16 K HA -0.295 4.025 4.320 0.000 0.000 0.212 16 K C 2.271 178.685 176.600 -0.310 0.000 1.050 16 K CA 2.243 58.215 56.287 -0.525 0.000 0.929 16 K CB -0.270 31.747 32.500 -0.804 0.000 0.714 16 K HN 0.635 nan 8.250 nan 0.000 0.443 17 Q N 0.749 120.407 119.800 -0.236 0.000 2.541 17 Q HA -0.108 4.232 4.340 0.000 0.000 0.215 17 Q C -0.079 175.840 176.000 -0.135 0.000 0.977 17 Q CA 0.448 56.153 55.803 -0.164 0.000 0.934 17 Q CB -0.091 28.569 28.738 -0.131 0.000 0.988 17 Q HN 0.167 nan 8.270 nan 0.000 0.521 18 N N 1.041 119.649 118.700 -0.154 0.000 2.472 18 N HA 0.089 4.829 4.740 0.000 0.000 0.277 18 N C -1.987 173.466 175.510 -0.095 0.000 1.081 18 N CA -1.588 51.387 53.050 -0.125 0.000 0.973 18 N CB 1.536 39.933 38.487 -0.150 0.000 1.105 18 N HN -0.099 nan 8.380 nan 0.000 0.470 19 P HA -0.187 nan 4.420 nan 0.000 0.214 19 P C 0.452 177.736 177.300 -0.028 0.000 1.164 19 P CA 2.035 65.111 63.100 -0.040 0.000 0.942 19 P CB 0.190 31.872 31.700 -0.030 0.000 0.791 20 K N -1.115 119.273 120.400 -0.020 0.000 2.616 20 K HA 0.074 4.394 4.320 0.000 0.000 0.192 20 K C 0.215 176.830 176.600 0.026 0.000 1.031 20 K CA 0.088 56.382 56.287 0.012 0.000 1.004 20 K CB -0.415 32.101 32.500 0.026 0.000 0.810 20 K HN 0.020 nan 8.250 nan 0.000 0.497 21 V N 0.776 120.679 119.914 -0.017 0.000 2.407 21 V HA 0.278 4.399 4.120 0.000 0.000 0.291 21 V C -0.322 175.783 176.094 0.018 0.000 1.018 21 V CA -0.764 61.530 62.300 -0.009 0.000 0.842 21 V CB 1.362 33.105 31.823 -0.134 0.000 0.996 21 V HN 0.253 nan 8.190 nan 0.000 0.426 22 S N 5.871 121.615 115.700 0.073 0.000 2.624 22 S HA 0.256 4.726 4.470 0.000 0.000 0.263 22 S C 0.953 175.614 174.600 0.102 0.000 1.287 22 S CA 0.046 58.290 58.200 0.073 0.000 0.990 22 S CB 1.363 64.616 63.200 0.089 0.000 0.950 22 S HN 0.949 nan 8.310 nan 0.000 0.561 23 L N 1.400 122.667 121.223 0.074 0.000 2.017 23 L HA -0.012 4.328 4.340 0.000 0.000 0.208 23 L C 2.166 179.127 176.870 0.152 0.000 1.073 23 L CA 1.998 56.894 54.840 0.093 0.000 0.745 23 L CB -1.127 40.959 42.059 0.045 0.000 0.894 23 L HN 0.909 nan 8.230 nan 0.000 0.432 24 I N -2.535 118.105 120.570 0.118 0.000 2.286 24 I HA -0.204 3.966 4.170 0.000 0.000 0.248 24 I C 2.124 178.330 176.117 0.149 0.000 1.115 24 I CA 1.477 62.842 61.300 0.109 0.000 1.392 24 I CB -1.119 36.929 38.000 0.081 0.000 1.065 24 I HN 0.272 nan 8.210 nan 0.000 0.418 25 E N -0.084 120.242 120.200 0.210 0.000 2.072 25 E HA -0.243 4.107 4.350 0.000 0.000 0.191 25 E C 2.130 178.926 176.600 0.327 0.000 0.985 25 E CA 1.577 58.157 56.400 0.299 0.000 0.801 25 E CB -0.410 29.446 29.700 0.261 0.000 0.750 25 E HN 0.690 nan 8.360 nan 0.000 0.452 26 Y N 1.587 122.018 120.300 0.220 0.000 2.181 26 Y HA -0.262 4.289 4.550 0.000 0.000 0.288 26 Y C 2.225 178.223 175.900 0.162 0.000 1.146 26 Y CA 1.903 60.157 58.100 0.257 0.000 1.164 26 Y CB 0.123 38.631 38.460 0.081 0.000 0.982 26 Y HN -0.042 nan 8.280 nan 0.000 0.515 27 E N 0.205 120.498 120.200 0.154 0.000 2.015 27 E HA -0.175 4.175 4.350 0.000 0.000 0.191 27 E C 1.877 178.421 176.600 -0.094 0.000 0.991 27 E CA 1.917 58.334 56.400 0.028 0.000 0.802 27 E CB -0.316 29.436 29.700 0.087 0.000 0.759 27 E HN 0.617 nan 8.360 nan 0.000 0.447 28 N N -1.700 116.932 118.700 -0.112 0.000 2.223 28 N HA -0.151 4.589 4.740 0.000 0.000 0.185 28 N C 1.009 176.236 175.510 -0.472 0.000 1.016 28 N CA 1.063 53.925 53.050 -0.313 0.000 0.863 28 N CB 0.051 38.288 38.487 -0.417 0.000 0.983 28 N HN 0.157 nan 8.380 nan 0.000 0.429 29 Y N -1.039 119.166 120.300 -0.158 0.000 2.687 29 Y HA 0.210 4.760 4.550 -0.000 0.000 0.246 29 Y C 1.593 177.282 175.900 -0.352 0.000 1.061 29 Y CA -0.057 57.873 58.100 -0.283 0.000 1.400 29 Y CB -0.659 37.549 38.460 -0.420 0.000 1.325 29 Y HN -0.151 nan 8.280 nan 0.000 0.498 30 F N 0.997 120.870 119.950 -0.127 0.000 2.171 30 F HA -0.230 4.297 4.527 0.001 0.000 0.300 30 F C 2.639 178.192 175.800 -0.412 0.000 1.090 30 F CA 1.605 59.427 58.000 -0.297 0.000 1.293 30 F CB -1.096 37.691 39.000 -0.355 0.000 1.013 30 F HN 0.074 nan 8.300 nan 0.000 0.486 31 S N -0.253 115.174 115.700 -0.455 0.000 2.402 31 S HA -0.276 4.194 4.470 0.000 0.000 0.233 31 S C 1.637 176.161 174.600 -0.127 0.000 1.030 31 S CA 1.316 59.294 58.200 -0.370 0.000 1.003 31 S CB -0.789 62.209 63.200 -0.337 0.000 0.813 31 S HN 0.559 nan 8.310 nan 0.000 0.477 32 Q N 0.044 119.788 119.800 -0.094 0.000 2.472 32 Q HA 0.256 4.596 4.340 0.000 0.000 0.208 32 Q C -0.285 175.736 176.000 0.036 0.000 0.958 32 Q CA -0.084 55.705 55.803 -0.024 0.000 0.932 32 Q CB -0.161 28.556 28.738 -0.033 0.000 1.007 32 Q HN 0.378 nan 8.270 nan 0.000 0.508 33 L N 2.208 123.452 121.223 0.035 0.000 2.395 33 L HA 0.183 4.523 4.340 0.000 0.000 0.269 33 L C -0.077 176.905 176.870 0.186 0.000 1.133 33 L CA 0.451 55.351 54.840 0.100 0.000 0.812 33 L CB 0.709 42.775 42.059 0.012 0.000 1.125 33 L HN 0.035 nan 8.230 nan 0.000 0.452 34 K N 2.824 123.416 120.400 0.320 0.000 2.527 34 K HA 0.293 4.613 4.320 0.000 0.000 0.260 34 K C -1.440 175.467 176.600 0.512 0.000 0.937 34 K CA -0.906 55.608 56.287 0.379 0.000 0.826 34 K CB 1.337 34.007 32.500 0.283 0.000 1.359 34 K HN 0.235 nan 8.250 nan 0.000 0.434 35 Y N 1.614 122.111 120.300 0.327 0.000 2.326 35 Y HA 0.199 4.749 4.550 0.000 0.000 0.333 35 Y C -0.513 175.445 175.900 0.096 0.000 1.240 35 Y CA -0.298 57.940 58.100 0.230 0.000 1.365 35 Y CB 1.128 39.717 38.460 0.215 0.000 1.289 35 Y HN 0.883 nan 8.280 nan 0.000 0.548 36 N N 5.988 124.239 118.700 -0.747 0.000 2.790 36 N HA 0.297 5.037 4.740 0.000 0.000 0.256 36 N C -2.410 172.648 175.510 -0.753 0.000 1.409 36 N CA -1.653 51.046 53.050 -0.584 0.000 0.799 36 N CB 0.942 39.094 38.487 -0.559 0.000 1.170 36 N HN 0.340 nan 8.380 nan 0.000 0.507 37 P HA -0.078 nan 4.420 nan 0.000 0.223 37 P C -0.713 176.456 177.300 -0.218 0.000 1.151 37 P CA 0.857 63.723 63.100 -0.391 0.000 0.787 37 P CB 0.106 31.711 31.700 -0.158 0.000 0.788 38 N N 0.672 119.257 118.700 -0.192 0.000 2.525 38 N HA 0.353 5.093 4.740 0.000 0.000 0.271 38 N C 0.335 175.696 175.510 -0.248 0.000 1.194 38 N CA -0.095 52.859 53.050 -0.160 0.000 0.964 38 N CB 0.613 39.034 38.487 -0.110 0.000 1.126 38 N HN -0.002 nan 8.380 nan 0.000 0.452 39 A N 1.574 124.242 122.820 -0.253 0.000 6.500 39 A HA -0.142 4.178 4.320 0.000 0.000 0.250 39 A C 0.394 177.905 177.584 -0.121 0.000 2.143 39 A CA 0.525 52.339 52.037 -0.372 0.000 0.705 39 A CB -1.619 16.811 19.000 -0.950 0.000 1.015 39 A HN 1.446 nan 8.150 nan 0.000 0.374 40 S N -1.327 114.543 115.700 0.283 0.000 3.131 40 S HA -0.064 4.407 4.470 0.000 0.000 0.767 40 S C -0.349 174.320 174.600 0.116 0.000 0.744 40 S CA 1.325 59.710 58.200 0.308 0.000 1.466 40 S CB -1.066 62.142 63.200 0.014 0.000 1.035 40 S HN 1.415 nan 8.310 nan 0.000 0.730 41 K N 3.298 123.781 120.400 0.139 0.000 3.301 41 K HA 0.324 4.644 4.320 0.000 0.000 0.170 41 K C 0.950 177.570 176.600 0.034 0.000 1.061 41 K CA 0.092 56.408 56.287 0.050 0.000 0.807 41 K CB 0.394 32.938 32.500 0.073 0.000 0.889 41 K HN 1.219 nan 8.250 nan 0.000 0.564 42 S N -0.388 115.282 115.700 -0.049 0.000 2.749 42 S HA -0.316 4.154 4.470 0.000 0.000 0.265 42 S C 0.781 175.462 174.600 0.134 0.000 1.307 42 S CA 2.276 60.473 58.200 -0.005 0.000 1.452 42 S CB -1.400 61.786 63.200 -0.022 0.000 1.834 42 S HN 0.716 nan 8.310 nan 0.000 0.691 43 D N 0.379 120.866 120.400 0.145 0.000 2.514 43 D HA 0.471 5.111 4.640 0.000 0.000 0.225 43 D C 0.313 176.673 176.300 0.101 0.000 1.159 43 D CA -0.002 54.071 54.000 0.121 0.000 0.823 43 D CB 0.154 41.001 40.800 0.078 0.000 1.097 43 D HN 0.708 nan 8.370 nan 0.000 0.519 44 I N 0.425 121.075 120.570 0.134 0.000 2.865 44 I HA 0.685 4.855 4.170 0.000 0.000 0.302 44 I C -1.018 175.171 176.117 0.120 0.000 1.140 44 I CA -1.714 59.586 61.300 0.001 0.000 1.021 44 I CB 2.369 40.269 38.000 -0.167 0.000 1.233 44 I HN -0.008 nan 8.210 nan 0.000 0.427 45 A N 4.253 126.976 122.820 -0.162 0.000 2.331 45 A HA 0.818 5.138 4.320 0.000 0.000 0.320 45 A C -1.374 175.859 177.584 -0.585 0.000 1.138 45 A CA -0.268 51.654 52.037 -0.192 0.000 0.790 45 A CB 0.595 19.362 19.000 -0.389 0.000 1.206 45 A HN 0.494 nan 8.150 nan 0.000 0.470 46 F N 1.432 121.086 119.950 -0.493 0.000 2.436 46 F HA 0.686 5.213 4.527 -0.000 0.000 0.340 46 F C -0.432 174.870 175.800 -0.830 0.000 1.113 46 F CA -0.085 57.585 58.000 -0.551 0.000 1.022 46 F CB 1.616 40.357 39.000 -0.433 0.000 1.128 46 F HN 0.493 nan 8.300 nan 0.000 0.466 47 F N 1.745 121.742 119.950 0.077 0.000 2.579 47 F HA 0.533 5.060 4.527 -0.000 0.000 0.324 47 F C -0.955 174.809 175.800 -0.060 0.000 1.058 47 F CA -1.253 56.784 58.000 0.061 0.000 0.944 47 F CB 1.245 40.333 39.000 0.147 0.000 1.245 47 F HN 0.197 nan 8.300 nan 0.000 0.477 48 Y N 1.003 121.497 120.300 0.323 0.000 2.387 48 Y HA 0.705 5.255 4.550 -0.000 0.000 0.336 48 Y C 0.087 176.095 175.900 0.179 0.000 1.067 48 Y CA -1.326 56.895 58.100 0.201 0.000 1.114 48 Y CB 1.654 40.192 38.460 0.130 0.000 1.208 48 Y HN 0.671 nan 8.280 nan 0.000 0.458 49 A N 4.322 127.337 122.820 0.325 0.000 2.374 49 A HA 0.621 4.941 4.320 0.000 0.000 0.317 49 A C -2.180 175.489 177.584 0.143 0.000 1.094 49 A CA -1.918 50.234 52.037 0.192 0.000 0.765 49 A CB 1.326 20.413 19.000 0.146 0.000 1.268 49 A HN 0.536 nan 8.150 nan 0.000 0.438 50 P HA -0.113 nan 4.420 nan 0.000 0.215 50 P C 0.055 177.378 177.300 0.038 0.000 1.153 50 P CA 1.899 65.026 63.100 0.045 0.000 0.853 50 P CB 0.025 31.740 31.700 0.026 0.000 0.788 51 N N -3.839 114.890 118.700 0.047 0.000 2.831 51 N HA 0.206 4.946 4.740 0.000 0.000 0.276 51 N C 0.577 176.119 175.510 0.054 0.000 1.416 51 N CA -0.774 52.300 53.050 0.040 0.000 0.799 51 N CB 0.034 38.536 38.487 0.024 0.000 1.554 51 N HN -0.383 nan 8.380 nan 0.000 0.541 52 Q N -0.237 119.590 119.800 0.044 0.000 2.046 52 Q HA 0.056 4.396 4.340 0.000 0.000 0.200 52 Q C 1.347 177.373 176.000 0.043 0.000 0.975 52 Q CA 1.743 57.573 55.803 0.046 0.000 0.836 52 Q CB -0.699 28.059 28.738 0.035 0.000 0.896 52 Q HN 0.555 nan 8.270 nan 0.000 0.428 53 V N 0.439 120.376 119.914 0.038 0.000 2.332 53 V HA -0.251 3.869 4.120 0.000 0.000 0.248 53 V C 2.239 178.369 176.094 0.060 0.000 1.055 53 V CA 1.409 63.734 62.300 0.040 0.000 1.038 53 V CB -0.588 31.257 31.823 0.037 0.000 0.651 53 V HN 0.371 nan 8.190 nan 0.000 0.450 54 L N -0.509 120.757 121.223 0.072 0.000 2.017 54 L HA -0.190 4.150 4.340 0.000 0.000 0.208 54 L C 2.683 179.599 176.870 0.077 0.000 1.073 54 L CA 2.350 57.252 54.840 0.103 0.000 0.745 54 L CB -1.684 40.426 42.059 0.085 0.000 0.894 54 L HN 0.582 nan 8.230 nan 0.000 0.432 55 C N -0.571 118.774 119.300 0.074 0.000 2.403 55 C HA -0.208 4.252 4.460 0.000 0.000 0.277 55 C C 2.869 177.884 174.990 0.042 0.000 1.248 55 C CA 1.743 60.807 59.018 0.077 0.000 1.762 55 C CB -0.743 27.055 27.740 0.098 0.000 2.014 55 C HN 0.566 nan 8.230 nan 0.000 0.486 56 T N -0.339 114.231 114.554 0.027 0.000 2.809 56 T HA -0.065 4.285 4.350 0.000 0.000 0.260 56 T C 1.822 176.494 174.700 -0.048 0.000 1.039 56 T CA 2.089 64.188 62.100 -0.002 0.000 1.141 56 T CB -0.419 68.451 68.868 0.003 0.000 0.869 56 T HN 0.630 nan 8.240 nan 0.000 0.437 57 T N 2.428 116.951 114.554 -0.052 0.000 2.737 57 T HA 0.073 4.423 4.350 0.000 0.000 0.265 57 T C 1.999 176.521 174.700 -0.297 0.000 1.038 57 T CA 0.798 62.809 62.100 -0.148 0.000 1.144 57 T CB -0.386 68.442 68.868 -0.067 0.000 0.866 57 T HN 0.258 nan 8.240 nan 0.000 0.434 58 I N 1.188 121.631 120.570 -0.211 0.000 2.091 58 I HA -0.252 3.918 4.170 0.000 0.000 0.239 58 I C 2.784 178.812 176.117 -0.149 0.000 1.061 58 I CA 1.393 62.572 61.300 -0.202 0.000 1.317 58 I CB -0.885 37.065 38.000 -0.082 0.000 1.031 58 I HN 0.249 nan 8.210 nan 0.000 0.401 59 T N 0.701 115.213 114.554 -0.071 0.000 2.699 59 T HA -0.241 4.109 4.350 0.000 0.000 0.268 59 T C 1.940 176.589 174.700 -0.086 0.000 1.036 59 T CA 1.750 63.828 62.100 -0.037 0.000 1.147 59 T CB -0.330 68.535 68.868 -0.005 0.000 0.862 59 T HN 0.532 nan 8.240 nan 0.000 0.446 60 A N 1.976 124.713 122.820 -0.139 0.000 1.873 60 A HA -0.104 4.216 4.320 0.000 0.000 0.215 60 A C 2.106 179.544 177.584 -0.243 0.000 1.186 60 A CA 1.830 53.772 52.037 -0.158 0.000 0.616 60 A CB -0.333 18.578 19.000 -0.148 0.000 0.823 60 A HN 0.709 nan 8.150 nan 0.000 0.442 61 K N -3.124 117.003 120.400 -0.455 0.000 2.361 61 K HA 0.163 4.483 4.320 0.000 0.000 0.194 61 K C 0.227 176.426 176.600 -0.668 0.000 1.032 61 K CA 0.599 56.479 56.287 -0.678 0.000 1.048 61 K CB 0.033 31.940 32.500 -0.987 0.000 0.842 61 K HN 0.459 nan 8.250 nan 0.000 0.526 62 Y N -0.350 119.907 120.300 -0.071 0.000 2.666 62 Y HA 0.338 4.888 4.550 0.000 0.000 0.260 62 Y C 2.022 177.952 175.900 0.050 0.000 1.089 62 Y CA -0.663 57.462 58.100 0.040 0.000 1.246 62 Y CB 0.260 38.810 38.460 0.151 0.000 1.353 62 Y HN 0.103 nan 8.280 nan 0.000 0.558 63 G N 0.803 109.664 108.800 0.102 0.000 2.469 63 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 63 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 63 G C 1.822 176.764 174.900 0.069 0.000 1.150 63 G CA 1.431 46.577 45.100 0.077 0.000 0.763 63 G HN 0.421 nan 8.290 nan 0.000 0.561 64 A N 0.267 123.120 122.820 0.055 0.000 1.897 64 A HA 0.215 4.535 4.320 0.000 0.000 0.215 64 A C 2.418 180.034 177.584 0.053 0.000 1.181 64 A CA 1.067 53.129 52.037 0.041 0.000 0.620 64 A CB -0.380 18.635 19.000 0.026 0.000 0.821 64 A HN 0.337 nan 8.150 nan 0.000 0.443 65 L N -0.947 120.331 121.223 0.091 0.000 2.043 65 L HA -0.233 4.107 4.340 0.000 0.000 0.212 65 L C 2.423 179.312 176.870 0.030 0.000 1.075 65 L CA 1.039 55.924 54.840 0.075 0.000 0.752 65 L CB -0.371 41.775 42.059 0.145 0.000 0.891 65 L HN 0.329 nan 8.230 nan 0.000 0.432 66 L N -0.830 120.430 121.223 0.061 0.000 2.044 66 L HA -0.165 4.175 4.340 0.000 0.000 0.205 66 L C 2.396 179.276 176.870 0.015 0.000 1.075 66 L CA 1.583 56.434 54.840 0.019 0.000 0.747 66 L CB -0.657 41.432 42.059 0.050 0.000 0.903 66 L HN 0.022 nan 8.230 nan 0.000 0.435 67 K N -0.200 120.217 120.400 0.029 0.000 2.015 67 K HA -0.269 4.051 4.320 0.000 0.000 0.216 67 K C 1.968 178.567 176.600 -0.002 0.000 1.052 67 K CA 1.994 58.287 56.287 0.011 0.000 0.937 67 K CB -0.306 32.201 32.500 0.012 0.000 0.719 67 K HN 0.318 nan 8.250 nan 0.000 0.446 68 E N 0.682 120.884 120.200 0.002 0.000 2.017 68 E HA -0.282 4.068 4.350 0.000 0.000 0.220 68 E C 1.822 178.410 176.600 -0.020 0.000 1.032 68 E CA 2.330 58.727 56.400 -0.005 0.000 0.888 68 E CB -0.303 29.396 29.700 -0.002 0.000 0.801 68 E HN 0.236 nan 8.360 nan 0.000 0.503 69 I N 0.566 121.115 120.570 -0.034 0.000 2.188 69 I HA -0.424 3.746 4.170 0.000 0.000 0.246 69 I C 2.600 178.687 176.117 -0.050 0.000 1.033 69 I CA 1.544 62.811 61.300 -0.055 0.000 1.307 69 I CB -0.521 37.425 38.000 -0.091 0.000 1.005 69 I HN 0.376 nan 8.210 nan 0.000 0.421 70 L N -0.308 120.887 121.223 -0.046 0.000 2.005 70 L HA -0.196 4.144 4.340 0.000 0.000 0.207 70 L C 2.707 179.553 176.870 -0.040 0.000 1.072 70 L CA 1.610 56.416 54.840 -0.056 0.000 0.744 70 L CB -0.533 41.478 42.059 -0.080 0.000 0.895 70 L HN 0.220 nan 8.230 nan 0.000 0.433 71 S N -0.798 114.887 115.700 -0.025 0.000 2.383 71 S HA -0.269 4.201 4.470 0.000 0.000 0.229 71 S C 1.783 176.377 174.600 -0.009 0.000 1.030 71 S CA 1.241 59.437 58.200 -0.007 0.000 1.002 71 S CB -0.271 62.935 63.200 0.009 0.000 0.829 71 S HN 0.429 nan 8.310 nan 0.000 0.467 72 Q N 0.813 120.604 119.800 -0.015 0.000 2.444 72 Q HA 0.081 4.421 4.340 0.000 0.000 0.206 72 Q C -0.531 175.455 176.000 -0.022 0.000 0.948 72 Q CA 0.303 56.096 55.803 -0.016 0.000 0.946 72 Q CB 0.149 28.876 28.738 -0.018 0.000 1.027 72 Q HN 0.386 nan 8.270 nan 0.000 0.513 73 N N 0.872 119.558 118.700 -0.024 0.000 2.357 73 N HA 0.128 4.868 4.740 0.000 0.000 0.284 73 N C -0.949 174.553 175.510 -0.012 0.000 1.236 73 N CA -0.508 52.529 53.050 -0.023 0.000 0.774 73 N CB 1.693 40.162 38.487 -0.030 0.000 1.534 73 N HN 0.082 nan 8.380 nan 0.000 0.478 77 M N 2.390 121.891 119.600 -0.165 0.000 2.879 77 M HA -0.140 4.340 4.480 0.000 0.000 0.218 77 M C -1.338 174.546 176.300 -0.694 0.000 0.518 77 M CA 1.070 56.169 55.300 -0.336 0.000 0.751 77 M CB -1.524 30.883 32.600 -0.322 0.000 2.742 77 M HN 0.785 nan 8.290 nan 0.000 0.557 78 H N 0.536 119.624 119.070 0.030 0.000 3.229 78 H HA 0.329 4.885 4.556 0.000 0.000 0.211 78 H C -0.391 174.934 175.328 -0.004 0.000 1.364 78 H CA -0.386 55.673 56.048 0.019 0.000 1.270 78 H CB -0.156 29.618 29.762 0.021 0.000 2.309 78 H HN 0.444 nan 8.280 nan 0.000 0.520 79 L N 1.047 122.303 121.223 0.054 0.000 2.998 79 L HA 0.474 4.814 4.340 0.000 0.000 0.234 79 L C 0.770 177.638 176.870 -0.003 0.000 1.350 79 L CA -0.189 54.653 54.840 0.004 0.000 1.202 79 L CB -0.210 41.842 42.059 -0.013 0.000 1.583 79 L HN 0.225 nan 8.230 nan 0.000 0.456 80 A N -1.417 121.423 122.820 0.033 0.000 2.337 80 A HA 0.421 4.741 4.320 0.000 0.000 0.331 80 A C 0.770 178.365 177.584 0.018 0.000 1.137 80 A CA -0.533 51.543 52.037 0.065 0.000 0.807 80 A CB 0.558 19.623 19.000 0.109 0.000 1.250 80 A HN 0.413 nan 8.150 nan 0.000 0.468 81 H N 0.621 119.707 119.070 0.026 0.000 2.546 81 H HA 0.027 4.583 4.556 0.000 0.000 0.277 81 H C 0.607 175.943 175.328 0.013 0.000 1.004 81 H CA 1.485 57.544 56.048 0.017 0.000 1.231 81 H CB 0.571 30.340 29.762 0.013 0.000 1.382 81 H HN 0.521 nan 8.280 nan 0.000 0.580 82 S N 0.558 116.335 115.700 0.128 0.000 3.078 82 S HA 0.044 4.514 4.470 0.000 0.000 0.248 82 S C -0.243 174.383 174.600 0.042 0.000 0.857 82 S CA -0.304 57.941 58.200 0.074 0.000 1.139 82 S CB -0.247 62.995 63.200 0.069 0.000 1.186 82 S HN 0.068 nan 8.310 nan 0.000 0.567 83 V N 2.755 122.690 119.914 0.036 0.000 2.814 83 V HA -0.021 4.099 4.120 0.000 0.000 0.298 83 V C 0.230 176.310 176.094 -0.023 0.000 1.195 83 V CA 1.012 63.319 62.300 0.011 0.000 1.323 83 V CB 0.385 32.188 31.823 -0.035 0.000 0.842 83 V HN 0.627 nan 8.190 nan 0.000 0.494 84 D N 4.261 124.642 120.400 -0.032 0.000 2.264 84 D HA 0.472 5.112 4.640 0.000 0.000 0.249 84 D C -0.409 175.829 176.300 -0.104 0.000 1.070 84 D CA 0.054 54.020 54.000 -0.057 0.000 0.912 84 D CB 1.785 42.548 40.800 -0.062 0.000 1.193 84 D HN 0.579 nan 8.370 nan 0.000 0.427 85 V N 1.220 121.093 119.914 -0.067 0.000 2.513 85 V HA 0.764 4.884 4.120 0.000 0.000 0.299 85 V C -0.528 175.500 176.094 -0.110 0.000 1.035 85 V CA -0.962 61.318 62.300 -0.033 0.000 0.889 85 V CB 1.593 33.517 31.823 0.167 0.000 0.988 85 V HN 0.528 nan 8.190 nan 0.000 0.440 86 R N 4.212 124.554 120.500 -0.262 0.000 2.473 86 R HA 0.698 5.038 4.340 0.000 0.000 0.303 86 R C -1.076 175.217 176.300 -0.012 0.000 1.002 86 R CA -0.477 55.478 56.100 -0.243 0.000 0.884 86 R CB 1.521 31.443 30.300 -0.630 0.000 1.173 86 R HN 1.101 nan 8.270 nan 0.000 0.464 87 I N 1.363 122.018 120.570 0.142 0.000 2.498 87 I HA 0.551 4.721 4.170 0.000 0.000 0.301 87 I C -0.850 175.380 176.117 0.189 0.000 0.984 87 I CA -0.188 61.248 61.300 0.226 0.000 1.204 87 I CB 1.554 39.702 38.000 0.247 0.000 1.362 87 I HN 0.726 nan 8.210 nan 0.000 0.471 88 E N 4.030 124.359 120.200 0.216 0.000 2.445 88 E HA 0.513 4.863 4.350 0.000 0.000 0.273 88 E C -1.372 175.419 176.600 0.318 0.000 0.961 88 E CA -0.984 55.562 56.400 0.242 0.000 0.807 88 E CB 2.397 32.248 29.700 0.251 0.000 1.362 88 E HN 0.460 nan 8.360 nan 0.000 0.453 89 V N 0.900 120.968 119.914 0.256 0.000 3.036 89 V HA 0.286 4.406 4.120 0.000 0.000 0.308 89 V C 0.831 177.017 176.094 0.153 0.000 1.070 89 V CA 0.282 62.696 62.300 0.189 0.000 1.056 89 V CB 1.303 33.184 31.823 0.098 0.000 1.084 89 V HN 0.954 nan 8.190 nan 0.000 0.471 90 A N 2.998 125.795 122.820 -0.038 0.000 1.831 90 A HA 0.260 4.580 4.320 0.000 0.000 0.213 90 A C -0.838 176.547 177.584 -0.332 0.000 1.223 90 A CA 1.136 52.952 52.037 -0.368 0.000 0.604 90 A CB -1.458 17.373 19.000 -0.282 0.000 0.878 90 A HN 0.824 nan 8.150 nan 0.000 0.450 91 P HA 0.000 nan 4.420 nan 0.000 0.216 91 P CA 0.000 63.029 63.100 -0.119 0.000 0.800 91 P CB 0.000 31.643 31.700 -0.095 0.000 0.726