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 3i1t_1_X DATA FIRST_RESID 1 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.608 174.600 0.014 0.000 0.000 1 S CA 0.000 58.209 58.200 0.015 0.000 0.000 1 S CB 0.000 63.208 63.200 0.014 0.000 0.000 2 R N 0.409 120.917 120.500 0.012 0.000 3.538 2 R HA -0.160 4.180 4.340 -0.000 0.000 0.252 2 R C 0.537 176.840 176.300 0.005 0.000 1.050 2 R CA 1.130 57.235 56.100 0.007 0.000 0.699 2 R CB -2.840 27.467 30.300 0.011 0.000 1.066 2 R HN 1.157 nan 8.270 nan 0.000 0.477 3 V N -2.358 117.562 119.914 0.009 0.000 2.324 3 V HA 0.004 4.124 4.120 -0.000 0.000 0.244 3 V C 2.056 178.154 176.094 0.006 0.000 1.144 3 V CA -0.118 62.188 62.300 0.011 0.000 1.158 3 V CB 0.358 32.193 31.823 0.019 0.000 1.254 3 V HN 0.427 nan 8.190 nan 0.000 0.492 4 C N 3.226 122.524 119.300 -0.002 0.000 2.400 4 C HA -0.151 4.309 4.460 -0.000 0.000 0.291 4 C C 2.289 177.276 174.990 -0.005 0.000 1.372 4 C CA 1.638 60.650 59.018 -0.011 0.000 1.800 4 C CB -1.312 26.420 27.740 -0.015 0.000 1.869 4 C HN 1.229 nan 8.230 nan 0.000 0.533 5 Q N -1.735 118.069 119.800 0.007 0.000 2.070 5 Q HA -0.336 4.004 4.340 -0.000 0.000 0.177 5 Q C 1.483 177.483 176.000 -0.000 0.000 2.921 5 Q CA 3.041 58.854 55.803 0.016 0.000 0.206 5 Q CB -1.724 27.030 28.738 0.026 0.000 0.258 5 Q HN 0.585 nan 8.270 nan 0.000 0.373 6 V N -0.306 119.593 119.914 -0.026 0.000 2.283 6 V HA -0.107 4.013 4.120 -0.000 0.000 0.243 6 V C 1.708 177.781 176.094 -0.034 0.000 1.039 6 V CA 3.165 65.436 62.300 -0.049 0.000 1.016 6 V CB -0.290 31.482 31.823 -0.084 0.000 0.650 6 V HN 0.827 nan 8.190 nan 0.000 0.449 7 T N -3.607 110.931 114.554 -0.028 0.000 3.044 7 T HA 0.356 4.706 4.350 -0.000 0.000 0.260 7 T C 1.464 176.156 174.700 -0.013 0.000 1.019 7 T CA 0.774 62.860 62.100 -0.022 0.000 0.921 7 T CB 0.326 69.179 68.868 -0.025 0.000 1.053 7 T HN 1.539 nan 8.240 nan 0.000 0.533 8 G N 2.297 111.092 108.800 -0.009 0.000 2.225 8 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 8 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 8 G C -0.101 174.798 174.900 -0.002 0.000 1.024 8 G CA 0.227 45.325 45.100 -0.003 0.000 0.784 8 G HN 0.682 nan 8.290 nan 0.000 0.507 9 K N 0.136 120.533 120.400 -0.006 0.000 2.412 9 K HA 0.440 4.760 4.320 -0.000 0.000 0.281 9 K C 0.938 177.540 176.600 0.004 0.000 1.027 9 K CA 0.177 56.462 56.287 -0.003 0.000 0.989 9 K CB 0.644 33.140 32.500 -0.007 0.000 0.935 9 K HN 0.396 nan 8.250 nan 0.000 0.475 10 R N 2.286 122.792 120.500 0.011 0.000 2.892 10 R HA 0.375 4.715 4.340 -0.000 0.000 0.265 10 R C -2.516 173.803 176.300 0.031 0.000 1.025 10 R CA -2.210 53.900 56.100 0.018 0.000 0.982 10 R CB 1.016 31.326 30.300 0.016 0.000 1.185 10 R HN 0.462 nan 8.270 nan 0.000 0.484 11 P HA 0.003 nan 4.420 nan 0.000 0.266 11 P C -0.545 176.790 177.300 0.058 0.000 1.215 11 P CA 0.022 63.152 63.100 0.050 0.000 0.763 11 P CB 0.653 32.374 31.700 0.036 0.000 0.806 12 V N 0.991 120.962 119.914 0.094 0.000 2.604 12 V HA 0.647 4.767 4.120 -0.000 0.000 0.305 12 V C 0.130 176.308 176.094 0.140 0.000 1.043 12 V CA -0.784 61.578 62.300 0.104 0.000 0.888 12 V CB 1.502 33.388 31.823 0.104 0.000 0.995 12 V HN 0.598 nan 8.190 nan 0.000 0.429 13 T N 2.102 116.713 114.554 0.094 0.000 2.817 13 T HA 0.824 5.174 4.350 -0.000 0.000 0.293 13 T C 0.396 175.159 174.700 0.106 0.000 0.964 13 T CA 0.276 62.414 62.100 0.063 0.000 1.085 13 T CB 1.052 69.936 68.868 0.026 0.000 0.921 13 T HN 1.583 nan 8.240 nan 0.000 0.502 14 G N 2.033 110.866 108.800 0.055 0.000 3.058 14 G HA2 0.574 4.534 3.960 -0.000 0.000 0.282 14 G HA3 0.574 4.534 3.960 -0.000 0.000 0.282 14 G C -1.344 173.533 174.900 -0.038 0.000 1.248 14 G CA -0.932 44.238 45.100 0.117 0.000 0.822 14 G HN 0.710 nan 8.290 nan 0.000 0.579 15 N N 0.120 118.815 118.700 -0.007 0.000 2.272 15 N HA 0.281 5.021 4.740 -0.000 0.000 0.305 15 N C 0.319 175.783 175.510 -0.076 0.000 1.103 15 N CA -0.747 52.279 53.050 -0.041 0.000 0.791 15 N CB 2.442 40.935 38.487 0.011 0.000 1.356 15 N HN 0.371 nan 8.380 nan 0.000 0.486 16 N N 1.230 119.879 118.700 -0.086 0.000 2.092 16 N HA 0.009 4.749 4.740 -0.000 0.000 0.189 16 N C -0.381 175.099 175.510 -0.050 0.000 1.040 16 N CA 0.961 53.962 53.050 -0.082 0.000 0.845 16 N CB 0.068 38.509 38.487 -0.077 0.000 1.017 16 N HN 0.436 nan 8.380 nan 0.000 0.426 17 R N 1.229 121.704 120.500 -0.041 0.000 2.690 17 R HA -0.097 4.243 4.340 -0.000 0.000 0.306 17 R C 0.176 176.427 176.300 -0.082 0.000 0.979 17 R CA 0.197 56.273 56.100 -0.041 0.000 0.761 17 R CB -2.080 28.206 30.300 -0.022 0.000 2.077 17 R HN 0.454 nan 8.270 nan 0.000 0.486 18 S N 1.057 116.709 115.700 -0.080 0.000 2.549 18 S HA 0.333 4.803 4.470 -0.000 0.000 0.260 18 S C 0.594 175.077 174.600 -0.194 0.000 1.217 18 S CA -0.463 57.649 58.200 -0.146 0.000 1.001 18 S CB 0.497 63.683 63.200 -0.023 0.000 1.059 18 S HN 0.594 nan 8.310 nan 0.000 0.537 19 H N -0.721 118.353 119.070 0.006 0.000 2.671 19 H HA 0.564 5.120 4.556 -0.000 0.000 0.372 19 H C 1.381 176.711 175.328 0.005 0.000 1.227 19 H CA 0.232 56.284 56.048 0.006 0.000 1.426 19 H CB 0.007 29.772 29.762 0.006 0.000 1.480 19 H HN 0.980 nan 8.280 nan 0.000 0.611 20 A N 0.305 123.203 122.820 0.130 0.000 4.287 20 A HA -0.302 4.018 4.320 -0.000 0.000 0.258 20 A C 1.236 178.845 177.584 0.041 0.000 0.811 20 A CA 1.313 53.391 52.037 0.069 0.000 1.245 20 A CB -1.990 17.047 19.000 0.062 0.000 1.055 20 A HN 0.796 nan 8.150 nan 0.000 0.763 21 L N -2.657 118.584 121.223 0.030 0.000 4.447 21 L HA -0.175 4.165 4.340 -0.000 0.000 0.400 21 L C -0.123 176.749 176.870 0.004 0.000 1.110 21 L CA 0.262 55.106 54.840 0.008 0.000 1.010 21 L CB -2.022 40.044 42.059 0.011 0.000 2.154 21 L HN 0.748 nan 8.230 nan 0.000 0.685 22 N N 1.900 120.604 118.700 0.007 0.000 2.427 22 N HA 0.399 5.139 4.740 -0.000 0.000 0.269 22 N C 0.453 175.958 175.510 -0.007 0.000 1.235 22 N CA 0.833 53.884 53.050 0.003 0.000 0.934 22 N CB 1.068 39.559 38.487 0.007 0.000 1.121 22 N HN 0.355 nan 8.380 nan 0.000 0.480 23 A N 2.475 125.290 122.820 -0.007 0.000 2.276 23 A HA 0.503 4.823 4.320 -0.000 0.000 0.300 23 A C 0.294 177.869 177.584 -0.016 0.000 1.235 23 A CA -0.517 51.513 52.037 -0.012 0.000 0.867 23 A CB 0.172 19.169 19.000 -0.005 0.000 1.137 23 A HN 0.603 nan 8.150 nan 0.000 0.527 24 T N 0.838 115.376 114.554 -0.027 0.000 2.985 24 T HA 0.396 4.746 4.350 -0.000 0.000 0.315 24 T C -0.686 173.985 174.700 -0.050 0.000 1.001 24 T CA -1.116 60.965 62.100 -0.032 0.000 1.016 24 T CB 0.775 69.626 68.868 -0.029 0.000 0.993 24 T HN 0.486 nan 8.240 nan 0.000 0.454 25 K N 2.902 123.275 120.400 -0.045 0.000 2.427 25 K HA -0.152 4.168 4.320 -0.000 0.000 0.262 25 K C 1.299 177.838 176.600 -0.102 0.000 1.094 25 K CA 0.432 56.681 56.287 -0.062 0.000 1.184 25 K CB 0.328 32.803 32.500 -0.043 0.000 0.796 25 K HN 0.979 nan 8.250 nan 0.000 0.491 26 R N 2.378 122.774 120.500 -0.173 0.000 2.167 26 R HA 0.101 4.441 4.340 -0.000 0.000 0.201 26 R C -0.006 176.110 176.300 -0.306 0.000 1.024 26 R CA 0.007 55.956 56.100 -0.253 0.000 1.053 26 R CB 0.334 30.425 30.300 -0.347 0.000 0.987 26 R HN 0.563 nan 8.270 nan 0.000 0.493 27 R N 0.566 120.859 120.500 -0.346 0.000 1.654 27 R HA -0.143 4.197 4.340 -0.000 0.000 0.396 27 R C -1.596 174.518 176.300 -0.311 0.000 1.258 27 R CA 0.128 56.091 56.100 -0.228 0.000 1.036 27 R CB -0.878 29.360 30.300 -0.103 0.000 3.126 27 R HN 0.248 nan 8.270 nan 0.000 0.490 28 F N 5.526 125.477 119.950 0.001 0.000 2.368 28 F HA 0.689 5.216 4.527 -0.000 0.000 0.315 28 F C 0.825 176.628 175.800 0.004 0.000 1.145 28 F CA -0.347 57.655 58.000 0.003 0.000 1.095 28 F CB 0.706 39.706 39.000 0.002 0.000 1.286 28 F HN 0.438 nan 8.300 nan 0.000 0.530 29 L N -1.072 120.276 121.223 0.208 0.000 2.892 29 L HA 0.754 5.094 4.340 -0.000 0.000 0.269 29 L C -3.101 173.822 176.870 0.087 0.000 1.058 29 L CA -1.823 53.088 54.840 0.117 0.000 0.923 29 L CB -0.043 42.059 42.059 0.073 0.000 1.518 29 L HN 0.298 nan 8.230 nan 0.000 0.402 30 P HA 0.417 nan 4.420 nan 0.000 0.283 30 P C -1.626 175.687 177.300 0.022 0.000 1.271 30 P CA -0.497 62.622 63.100 0.031 0.000 0.841 30 P CB 0.943 32.648 31.700 0.009 0.000 1.122 31 N N 1.608 120.317 118.700 0.014 0.000 2.437 31 N HA 0.300 5.040 4.740 -0.000 0.000 0.243 31 N C -0.671 174.652 175.510 -0.312 0.000 1.041 31 N CA -0.783 52.273 53.050 0.010 0.000 0.940 31 N CB 0.433 39.055 38.487 0.224 0.000 1.133 31 N HN 0.136 nan 8.380 nan 0.000 0.506 32 L N 3.634 124.679 121.223 -0.297 0.000 2.313 32 L HA 0.316 4.656 4.340 -0.000 0.000 0.283 32 L C 0.359 177.031 176.870 -0.330 0.000 1.013 32 L CA -0.506 54.108 54.840 -0.376 0.000 0.816 32 L CB 0.600 42.587 42.059 -0.119 0.000 1.236 32 L HN 0.835 nan 8.230 nan 0.000 0.419 33 H N 0.195 119.299 119.070 0.057 0.000 3.377 33 H HA 0.263 4.819 4.556 -0.000 0.000 0.243 33 H C -0.097 175.267 175.328 0.060 0.000 1.264 33 H CA -0.362 55.715 56.048 0.049 0.000 1.021 33 H CB 0.476 30.261 29.762 0.038 0.000 2.781 33 H HN 0.513 nan 8.280 nan 0.000 0.643 34 S N 0.934 116.709 115.700 0.126 0.000 3.657 34 S HA -0.219 4.251 4.470 -0.000 0.000 0.793 34 S C -0.465 174.262 174.600 0.213 0.000 1.375 34 S CA 0.891 59.178 58.200 0.145 0.000 1.212 34 S CB -0.406 62.853 63.200 0.099 0.000 0.468 34 S HN 1.010 nan 8.310 nan 0.000 0.550 35 H N 0.258 119.356 119.070 0.047 0.000 3.098 35 H HA 0.335 4.891 4.556 -0.000 0.000 0.293 35 H C -0.845 174.401 175.328 -0.137 0.000 1.231 35 H CA -0.551 55.442 56.048 -0.091 0.000 1.592 35 H CB 0.543 30.207 29.762 -0.163 0.000 2.251 35 H HN 0.606 nan 8.280 nan 0.000 0.415 36 R N 4.198 124.497 120.500 -0.334 0.000 2.340 36 R HA 0.281 4.621 4.340 -0.000 0.000 0.300 36 R C -0.928 175.337 176.300 -0.059 0.000 1.069 36 R CA -0.162 55.880 56.100 -0.098 0.000 0.984 36 R CB 0.655 30.816 30.300 -0.233 0.000 1.003 36 R HN 0.194 nan 8.270 nan 0.000 0.459 37 F N 1.702 121.881 119.950 0.382 0.000 2.492 37 F HA 0.312 4.839 4.527 -0.000 0.000 0.327 37 F C 0.146 176.277 175.800 0.551 0.000 1.079 37 F CA -0.650 57.602 58.000 0.420 0.000 0.967 37 F CB 1.342 40.481 39.000 0.232 0.000 1.169 37 F HN 0.434 nan 8.300 nan 0.000 0.472 38 W N 4.281 125.837 121.300 0.427 0.000 2.417 38 W HA 0.469 5.129 4.660 -0.000 0.000 0.317 38 W C -0.086 176.484 176.519 0.085 0.000 1.121 38 W CA -0.768 56.653 57.345 0.127 0.000 1.208 38 W CB 1.775 31.272 29.460 0.061 0.000 1.253 38 W HN 0.475 nan 8.180 nan 0.000 0.533 39 V N 1.058 120.476 119.914 -0.827 0.000 3.484 39 V HA 0.138 4.258 4.120 -0.000 0.000 0.252 39 V C 1.104 176.658 176.094 -0.899 0.000 1.282 39 V CA 0.887 62.789 62.300 -0.663 0.000 1.104 39 V CB 0.528 32.109 31.823 -0.403 0.000 0.868 39 V HN 0.790 nan 8.190 nan 0.000 0.457 40 E N 0.661 119.872 120.200 -1.649 0.000 4.277 40 E HA -0.340 4.010 4.350 -0.000 0.000 0.189 40 E C 1.718 178.018 176.600 -0.499 0.000 1.264 40 E CA 2.460 58.309 56.400 -0.920 0.000 2.321 40 E CB -1.946 27.488 29.700 -0.444 0.000 1.841 40 E HN 0.652 nan 8.360 nan 0.000 0.373 41 S N 0.936 116.421 115.700 -0.358 0.000 2.492 41 S HA -0.264 4.206 4.470 -0.000 0.000 0.234 41 S C 1.833 176.319 174.600 -0.190 0.000 1.050 41 S CA 2.094 60.168 58.200 -0.210 0.000 1.203 41 S CB -0.485 62.618 63.200 -0.162 0.000 1.161 41 S HN 0.449 nan 8.310 nan 0.000 0.417 42 E N 0.680 120.769 120.200 -0.186 0.000 2.333 42 E HA -0.109 4.241 4.350 -0.000 0.000 0.198 42 E C 0.175 176.692 176.600 -0.139 0.000 1.007 42 E CA 0.574 56.905 56.400 -0.114 0.000 0.845 42 E CB 0.030 29.700 29.700 -0.051 0.000 0.766 42 E HN 0.238 nan 8.360 nan 0.000 0.507 43 K N -0.249 119.970 120.400 -0.302 0.000 3.200 43 K HA -0.199 4.121 4.320 -0.000 0.000 0.272 43 K C -1.136 175.431 176.600 -0.054 0.000 1.150 43 K CA 1.146 57.275 56.287 -0.264 0.000 0.801 43 K CB -1.375 31.100 32.500 -0.042 0.000 1.269 43 K HN 0.434 nan 8.250 nan 0.000 0.500 44 R N -1.595 118.815 120.500 -0.151 0.000 2.752 44 R HA 0.521 4.861 4.340 -0.000 0.000 0.271 44 R C -0.966 175.468 176.300 0.224 0.000 1.026 44 R CA -1.026 55.185 56.100 0.185 0.000 0.901 44 R CB 0.638 31.022 30.300 0.140 0.000 1.243 44 R HN -0.069 nan 8.270 nan 0.000 0.463 45 F N 1.304 121.509 119.950 0.424 0.000 2.427 45 F HA 0.353 4.880 4.527 -0.000 0.000 0.352 45 F C 0.310 176.249 175.800 0.232 0.000 1.100 45 F CA -0.513 57.694 58.000 0.347 0.000 1.191 45 F CB 2.020 41.155 39.000 0.225 0.000 1.128 45 F HN 0.286 nan 8.300 nan 0.000 0.533 46 V N 0.688 120.867 119.914 0.443 0.000 2.380 46 V HA 0.384 4.504 4.120 -0.000 0.000 0.286 46 V C -0.226 176.081 176.094 0.355 0.000 1.015 46 V CA -0.703 61.786 62.300 0.314 0.000 0.834 46 V CB 0.849 32.789 31.823 0.195 0.000 1.009 46 V HN 0.751 nan 8.190 nan 0.000 0.428 47 T N 6.461 121.181 114.554 0.276 0.000 2.832 47 T HA 0.687 5.037 4.350 -0.000 0.000 0.296 47 T C -0.624 174.223 174.700 0.246 0.000 0.968 47 T CA -0.067 62.185 62.100 0.253 0.000 1.107 47 T CB 0.174 69.130 68.868 0.147 0.000 0.916 47 T HN 0.676 nan 8.240 nan 0.000 0.517 48 L N 5.356 126.762 121.223 0.306 0.000 2.441 48 L HA 0.475 4.815 4.340 -0.000 0.000 0.270 48 L C 0.423 177.408 176.870 0.193 0.000 0.973 48 L CA -0.967 54.000 54.840 0.212 0.000 0.842 48 L CB 1.922 44.060 42.059 0.133 0.000 1.239 48 L HN 0.608 nan 8.230 nan 0.000 0.406 49 R N 2.784 123.354 120.500 0.116 0.000 2.543 49 R HA 0.170 4.510 4.340 -0.000 0.000 0.348 49 R C -0.045 176.275 176.300 0.034 0.000 0.981 49 R CA 0.029 56.168 56.100 0.065 0.000 1.019 49 R CB -0.079 30.245 30.300 0.039 0.000 0.944 49 R HN 0.483 nan 8.270 nan 0.000 0.425 50 V N -0.837 119.092 119.914 0.025 0.000 3.139 50 V HA 0.740 4.860 4.120 -0.000 0.000 0.310 50 V C -0.071 175.973 176.094 -0.083 0.000 1.260 50 V CA -0.937 61.361 62.300 -0.002 0.000 1.064 50 V CB 2.096 33.956 31.823 0.061 0.000 1.160 50 V HN 0.615 nan 8.190 nan 0.000 0.470 51 S N -0.205 115.464 115.700 -0.051 0.000 2.638 51 S HA 0.910 5.380 4.470 -0.000 0.000 0.302 51 S C 0.019 174.618 174.600 -0.002 0.000 1.096 51 S CA -0.284 57.881 58.200 -0.059 0.000 0.953 51 S CB 1.372 64.549 63.200 -0.039 0.000 1.107 51 S HN 2.115 nan 8.310 nan 0.000 0.503 52 A N 1.637 124.475 122.820 0.029 0.000 2.483 52 A HA 0.494 4.814 4.320 -0.000 0.000 0.238 52 A C 1.306 178.901 177.584 0.018 0.000 1.070 52 A CA 0.470 52.533 52.037 0.044 0.000 0.770 52 A CB -0.231 18.806 19.000 0.061 0.000 1.008 52 A HN 1.390 nan 8.150 nan 0.000 0.497 53 K N 0.348 120.756 120.400 0.014 0.000 4.378 53 K HA -0.245 4.075 4.320 -0.000 0.000 0.416 53 K C 1.234 177.830 176.600 -0.008 0.000 0.469 53 K CA 2.801 59.089 56.287 0.001 0.000 1.807 53 K CB -2.005 30.493 32.500 -0.003 0.000 0.965 53 K HN 1.457 nan 8.250 nan 0.000 0.530 54 G N 0.636 109.430 108.800 -0.009 0.000 2.559 54 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.216 54 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.216 54 G C 1.607 176.495 174.900 -0.019 0.000 1.126 54 G CA 1.019 46.107 45.100 -0.020 0.000 0.778 54 G HN 0.441 nan 8.290 nan 0.000 0.543 55 M N -1.347 118.255 119.600 0.004 0.000 2.800 55 M HA 0.222 4.702 4.480 -0.000 0.000 0.257 55 M C 2.403 178.708 176.300 0.009 0.000 1.309 55 M CA -0.015 55.299 55.300 0.023 0.000 1.202 55 M CB 0.194 32.817 32.600 0.038 0.000 1.273 55 M HN 0.121 nan 8.290 nan 0.000 0.528 56 R N 0.348 120.853 120.500 0.007 0.000 2.159 56 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 56 R C 1.804 178.099 176.300 -0.008 0.000 1.131 56 R CA 1.152 57.254 56.100 0.005 0.000 0.982 56 R CB -0.099 30.204 30.300 0.005 0.000 0.868 56 R HN 0.229 nan 8.270 nan 0.000 0.453 57 V N 0.599 120.501 119.914 -0.021 0.000 2.446 57 V HA -0.106 4.014 4.120 -0.000 0.000 0.244 57 V C 1.997 178.061 176.094 -0.049 0.000 1.039 57 V CA 1.365 63.645 62.300 -0.033 0.000 1.045 57 V CB -0.026 31.773 31.823 -0.039 0.000 0.681 57 V HN 0.313 nan 8.190 nan 0.000 0.459 58 I N 0.256 120.784 120.570 -0.069 0.000 2.614 58 I HA -0.146 4.024 4.170 -0.000 0.000 0.258 58 I C 1.778 177.864 176.117 -0.052 0.000 1.189 58 I CA 1.163 62.398 61.300 -0.109 0.000 1.462 58 I CB -0.479 37.392 38.000 -0.215 0.000 1.092 58 I HN 0.318 nan 8.210 nan 0.000 0.442 59 D N 0.855 121.248 120.400 -0.012 0.000 2.269 59 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 59 D C 1.900 178.201 176.300 0.001 0.000 0.963 59 D CA 0.970 54.977 54.000 0.013 0.000 0.864 59 D CB 0.218 41.033 40.800 0.024 0.000 0.936 59 D HN 0.355 nan 8.370 nan 0.000 0.505 60 K N 0.412 120.804 120.400 -0.014 0.000 2.467 60 K HA 0.104 4.424 4.320 -0.000 0.000 0.231 60 K C 1.695 178.280 176.600 -0.024 0.000 1.065 60 K CA -0.261 56.017 56.287 -0.014 0.000 1.004 60 K CB 0.346 32.838 32.500 -0.014 0.000 1.309 60 K HN -0.295 nan 8.250 nan 0.000 0.462 61 K N 0.039 120.420 120.400 -0.032 0.000 2.184 61 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 61 K C 0.263 176.836 176.600 -0.045 0.000 1.048 61 K CA 1.406 57.670 56.287 -0.038 0.000 0.931 61 K CB -0.344 32.128 32.500 -0.046 0.000 0.718 61 K HN 0.613 nan 8.250 nan 0.000 0.465 62 G N -0.407 108.361 108.800 -0.054 0.000 2.885 62 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.685 62 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.685 62 G C 0.378 175.222 174.900 -0.092 0.000 1.216 62 G CA -0.455 44.612 45.100 -0.057 0.000 0.790 62 G HN 0.019 nan 8.290 nan 0.000 0.631 63 I N 0.591 121.104 120.570 -0.095 0.000 2.151 63 I HA -0.244 3.926 4.170 -0.000 0.000 0.236 63 I C 2.058 178.069 176.117 -0.176 0.000 1.000 63 I CA 2.461 63.670 61.300 -0.151 0.000 1.285 63 I CB -0.787 37.152 38.000 -0.102 0.000 0.994 63 I HN 0.566 nan 8.210 nan 0.000 0.396 64 D N 0.200 120.521 120.400 -0.131 0.000 2.144 64 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 64 D C 2.222 178.466 176.300 -0.093 0.000 0.978 64 D CA 2.077 56.008 54.000 -0.116 0.000 0.833 64 D CB -0.259 40.489 40.800 -0.087 0.000 0.961 64 D HN 0.492 nan 8.370 nan 0.000 0.470 65 T N 0.815 115.320 114.554 -0.082 0.000 2.759 65 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 65 T C 2.187 176.841 174.700 -0.076 0.000 1.042 65 T CA 0.606 62.668 62.100 -0.064 0.000 1.140 65 T CB -0.117 68.718 68.868 -0.055 0.000 0.864 65 T HN -0.002 nan 8.240 nan 0.000 0.455 66 V N 0.950 120.793 119.914 -0.118 0.000 2.667 66 V HA 0.040 4.160 4.120 -0.000 0.000 0.252 66 V C 1.931 177.932 176.094 -0.155 0.000 1.065 66 V CA 1.129 63.344 62.300 -0.142 0.000 1.083 66 V CB -0.500 31.201 31.823 -0.204 0.000 0.692 66 V HN 0.433 nan 8.190 nan 0.000 0.468 67 L N -0.033 121.084 121.223 -0.176 0.000 2.627 67 L HA 0.236 4.576 4.340 -0.000 0.000 0.232 67 L C 2.233 179.139 176.870 0.060 0.000 1.150 67 L CA 0.538 55.289 54.840 -0.148 0.000 0.917 67 L CB -0.459 41.424 42.059 -0.294 0.000 1.104 67 L HN 0.257 nan 8.230 nan 0.000 0.445 68 A N 0.004 122.829 122.820 0.008 0.000 1.840 68 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 68 A C 1.356 178.967 177.584 0.045 0.000 1.198 68 A CA 0.704 52.756 52.037 0.024 0.000 0.608 68 A CB -0.145 18.852 19.000 -0.006 0.000 0.839 68 A HN 0.344 nan 8.150 nan 0.000 0.443 69 E N -1.100 119.118 120.200 0.029 0.000 3.473 69 E HA 0.364 4.714 4.350 -0.000 0.000 0.309 69 E C 0.960 177.617 176.600 0.094 0.000 1.502 69 E CA 0.288 56.710 56.400 0.037 0.000 1.525 69 E CB -0.037 29.670 29.700 0.012 0.000 1.183 69 E HN 0.312 nan 8.360 nan 0.000 0.757 70 L N -1.967 119.308 121.223 0.086 0.000 3.419 70 L HA -0.484 3.856 4.340 -0.000 0.000 0.211 70 L C 2.097 179.014 176.870 0.079 0.000 4.425 70 L CA 2.196 57.118 54.840 0.137 0.000 0.584 70 L CB -1.094 41.153 42.059 0.314 0.000 3.534 70 L HN 0.498 nan 8.230 nan 0.000 0.751 71 R N 0.493 121.044 120.500 0.085 0.000 2.189 71 R HA 0.035 4.375 4.340 -0.000 0.000 0.218 71 R C 1.952 178.235 176.300 -0.028 0.000 1.074 71 R CA 1.139 57.192 56.100 -0.078 0.000 0.991 71 R CB -0.094 30.144 30.300 -0.103 0.000 0.883 71 R HN 0.553 nan 8.270 nan 0.000 0.457 72 A N 0.130 122.957 122.820 0.012 0.000 2.239 72 A HA -0.017 4.303 4.320 -0.000 0.000 0.209 72 A C 1.254 178.836 177.584 -0.004 0.000 1.171 72 A CA 0.685 52.723 52.037 0.002 0.000 0.768 72 A CB 0.037 19.043 19.000 0.009 0.000 0.790 72 A HN 0.233 nan 8.150 nan 0.000 0.478 73 R N -2.082 118.415 120.500 -0.005 0.000 2.539 73 R HA 0.310 4.650 4.340 -0.000 0.000 0.342 73 R C 0.707 176.993 176.300 -0.023 0.000 0.941 73 R CA 0.573 56.668 56.100 -0.008 0.000 1.146 73 R CB 0.474 30.776 30.300 0.003 0.000 1.541 73 R HN 0.601 nan 8.270 nan 0.000 0.525 74 G N 1.842 110.614 108.800 -0.047 0.000 2.417 74 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.291 74 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.291 74 G C -0.494 174.360 174.900 -0.077 0.000 1.094 74 G CA -0.159 44.895 45.100 -0.078 0.000 1.146 74 G HN 0.373 nan 8.290 nan 0.000 0.519 75 E N 0.855 120.998 120.200 -0.094 0.000 3.312 75 E HA 0.321 4.671 4.350 -0.000 0.000 0.215 75 E C 1.003 177.554 176.600 -0.083 0.000 1.160 75 E CA -0.137 56.241 56.400 -0.036 0.000 1.267 75 E CB 0.301 30.034 29.700 0.054 0.000 1.361 75 E HN 0.958 nan 8.360 nan 0.000 0.433 76 K N 0.564 120.867 120.400 -0.161 0.000 2.147 76 K HA -0.394 3.926 4.320 -0.000 0.000 0.260 76 K C 0.075 176.458 176.600 -0.360 0.000 1.616 76 K CA 1.045 57.236 56.287 -0.161 0.000 0.716 76 K CB -1.557 30.939 32.500 -0.007 0.000 0.803 76 K HN 0.273 nan 8.250 nan 0.000 0.884 77 Y N 0.000 120.315 120.300 0.025 0.000 0.000 77 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 77 Y CA 0.000 58.119 58.100 0.031 0.000 0.000 77 Y CB 0.000 38.478 38.460 0.030 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000