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 3ft1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVQVTFTVQK GSDPKKLVLD IKYTRPGDSL AEVELRQHGS EEWEPLTKKG DATA SEQUENCE NVWEVKSSKP LVGPFNFRFM SKGGMRNVFD EVIPTAFSIG KTYKPEEQEF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.554 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 V N 1.603 121.494 119.914 -0.039 0.000 2.347 2 V HA 0.498 4.618 4.120 0.000 0.000 0.280 2 V C -0.178 175.848 176.094 -0.114 0.000 1.021 2 V CA -0.118 62.087 62.300 -0.158 0.000 0.847 2 V CB 1.027 32.809 31.823 -0.069 0.000 0.990 2 V HN 0.789 nan 8.190 nan 0.000 0.444 3 Q N 3.111 122.747 119.800 -0.273 0.000 2.309 3 Q HA 0.815 5.155 4.340 0.000 0.000 0.264 3 Q C -1.176 174.588 176.000 -0.393 0.000 1.008 3 Q CA -0.595 55.073 55.803 -0.224 0.000 0.853 3 Q CB 3.095 31.732 28.738 -0.169 0.000 1.314 3 Q HN 0.535 nan 8.270 nan 0.000 0.448 4 V N 1.322 120.998 119.914 -0.396 0.000 3.012 4 V HA 0.722 4.842 4.120 0.000 0.000 0.307 4 V C -1.340 174.516 176.094 -0.396 0.000 1.166 4 V CA -0.301 61.664 62.300 -0.557 0.000 0.974 4 V CB 2.615 33.858 31.823 -0.968 0.000 1.040 4 V HN 0.967 nan 8.190 nan 0.000 0.428 5 T N 2.512 116.827 114.554 -0.399 0.000 2.893 5 T HA 0.780 5.130 4.350 0.000 0.000 0.291 5 T C -1.137 173.350 174.700 -0.353 0.000 1.028 5 T CA -0.453 61.520 62.100 -0.211 0.000 0.995 5 T CB 1.641 70.452 68.868 -0.096 0.000 1.051 5 T HN 0.409 nan 8.240 nan 0.000 0.470 6 F N 0.890 120.809 119.950 -0.051 0.000 2.460 6 F HA 0.516 5.043 4.527 -0.000 0.000 0.341 6 F C 0.399 176.233 175.800 0.057 0.000 1.130 6 F CA -0.756 57.216 58.000 -0.046 0.000 0.962 6 F CB 2.428 41.360 39.000 -0.114 0.000 1.171 6 F HN 0.574 nan 8.300 nan 0.000 0.436 7 T N 3.318 117.976 114.554 0.173 0.000 2.770 7 T HA 0.381 4.731 4.350 0.000 0.000 0.283 7 T C -0.249 174.539 174.700 0.147 0.000 0.988 7 T CA -0.596 61.594 62.100 0.149 0.000 0.957 7 T CB 1.431 70.343 68.868 0.073 0.000 0.930 7 T HN 0.188 nan 8.240 nan 0.000 0.443 8 V N 5.336 125.362 119.914 0.187 0.000 2.470 8 V HA 0.142 4.262 4.120 0.000 0.000 0.276 8 V C 0.382 176.545 176.094 0.115 0.000 1.040 8 V CA -0.312 62.067 62.300 0.131 0.000 1.008 8 V CB 0.568 32.512 31.823 0.203 0.000 0.990 8 V HN 0.735 nan 8.190 nan 0.000 0.477 9 Q N 3.391 123.240 119.800 0.081 0.000 2.222 9 Q HA 0.346 4.686 4.340 0.000 0.000 0.252 9 Q C -0.001 176.050 176.000 0.084 0.000 0.926 9 Q CA -0.721 55.127 55.803 0.074 0.000 0.899 9 Q CB 1.452 30.225 28.738 0.057 0.000 1.250 9 Q HN 0.623 nan 8.270 nan 0.000 0.441 10 K N -0.190 120.255 120.400 0.075 0.000 2.527 10 K HA 0.096 4.416 4.320 0.000 0.000 0.278 10 K C 0.703 177.343 176.600 0.067 0.000 0.981 10 K CA 1.337 57.669 56.287 0.075 0.000 1.009 10 K CB -0.043 32.491 32.500 0.057 0.000 0.895 10 K HN 0.844 nan 8.250 nan 0.000 0.493 11 G N 1.758 110.603 108.800 0.075 0.000 2.238 11 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 11 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 11 G C -0.113 174.837 174.900 0.085 0.000 0.996 11 G CA 0.041 45.181 45.100 0.066 0.000 0.632 11 G HN 0.621 nan 8.290 nan 0.000 0.503 12 S N 1.639 117.407 115.700 0.114 0.000 2.576 12 S HA 0.540 5.010 4.470 0.000 0.000 0.276 12 S C 0.130 174.870 174.600 0.234 0.000 1.339 12 S CA 0.776 59.073 58.200 0.162 0.000 1.039 12 S CB 1.308 64.615 63.200 0.179 0.000 0.902 12 S HN 0.965 nan 8.310 nan 0.000 0.516 13 D N 0.516 121.078 120.400 0.270 0.000 2.768 13 D HA 0.366 5.006 4.640 0.000 0.000 0.327 13 D C -2.773 173.691 176.300 0.273 0.000 1.302 13 D CA -1.231 52.901 54.000 0.220 0.000 0.897 13 D CB 0.047 40.917 40.800 0.116 0.000 1.420 13 D HN 0.083 nan 8.370 nan 0.000 0.494 14 P HA -0.063 nan 4.420 nan 0.000 0.221 14 P C 0.365 177.768 177.300 0.171 0.000 1.145 14 P CA 1.351 64.534 63.100 0.138 0.000 0.795 14 P CB 0.131 31.860 31.700 0.047 0.000 0.775 15 K N -1.416 119.061 120.400 0.128 0.000 2.373 15 K HA 0.160 4.480 4.320 0.000 0.000 0.202 15 K C 0.415 177.058 176.600 0.072 0.000 1.025 15 K CA -0.006 56.335 56.287 0.090 0.000 1.115 15 K CB 0.525 33.062 32.500 0.062 0.000 0.858 15 K HN -0.010 nan 8.250 nan 0.000 0.525 16 K N 1.337 121.795 120.400 0.096 0.000 2.588 16 K HA 0.280 4.599 4.320 0.000 0.000 0.250 16 K C -1.700 174.909 176.600 0.015 0.000 0.972 16 K CA -0.391 55.925 56.287 0.048 0.000 0.821 16 K CB 1.146 33.680 32.500 0.057 0.000 1.249 16 K HN -0.056 nan 8.250 nan 0.000 0.442 17 L N 4.701 125.872 121.223 -0.086 0.000 2.287 17 L HA 0.477 4.817 4.340 0.000 0.000 0.287 17 L C -0.776 176.054 176.870 -0.066 0.000 1.022 17 L CA -1.099 53.625 54.840 -0.193 0.000 0.814 17 L CB 1.799 43.658 42.059 -0.333 0.000 1.217 17 L HN 0.343 nan 8.230 nan 0.000 0.420 18 V N 6.004 125.894 119.914 -0.041 0.000 2.357 18 V HA 0.437 4.557 4.120 0.000 0.000 0.284 18 V C -0.093 176.021 176.094 0.032 0.000 1.018 18 V CA -0.375 61.938 62.300 0.022 0.000 0.841 18 V CB 1.612 33.456 31.823 0.034 0.000 0.991 18 V HN 0.520 nan 8.190 nan 0.000 0.437 19 L N 3.696 124.971 121.223 0.086 0.000 2.356 19 L HA 0.532 4.872 4.340 0.000 0.000 0.277 19 L C -0.503 176.457 176.870 0.150 0.000 0.996 19 L CA -0.619 54.283 54.840 0.104 0.000 0.822 19 L CB 2.176 44.297 42.059 0.103 0.000 1.256 19 L HN 0.501 nan 8.230 nan 0.000 0.413 20 D N 4.646 125.110 120.400 0.106 0.000 2.374 20 D HA 0.286 4.926 4.640 0.000 0.000 0.240 20 D C -0.454 175.872 176.300 0.044 0.000 1.229 20 D CA 0.120 54.176 54.000 0.095 0.000 0.895 20 D CB 0.463 41.297 40.800 0.057 0.000 1.046 20 D HN 0.264 nan 8.370 nan 0.000 0.498 21 I N 4.259 124.867 120.570 0.063 0.000 2.321 21 I HA 0.196 4.366 4.170 0.000 0.000 0.291 21 I C 0.469 176.527 176.117 -0.098 0.000 0.998 21 I CA -0.818 60.382 61.300 -0.166 0.000 1.227 21 I CB 1.158 38.986 38.000 -0.287 0.000 1.368 21 I HN -0.042 nan 8.210 nan 0.000 0.466 22 K N 7.051 127.336 120.400 -0.193 0.000 2.334 22 K HA 0.286 4.606 4.320 0.000 0.000 0.265 22 K C -1.203 175.284 176.600 -0.188 0.000 1.039 22 K CA -0.587 55.627 56.287 -0.122 0.000 0.920 22 K CB 1.517 33.953 32.500 -0.107 0.000 1.160 22 K HN 0.450 nan 8.250 nan 0.000 0.451 23 Y N 1.316 121.459 120.300 -0.261 0.000 2.335 23 Y HA 0.277 4.827 4.550 0.000 0.000 0.338 23 Y C -0.656 175.123 175.900 -0.202 0.000 0.977 23 Y CA -0.314 57.584 58.100 -0.337 0.000 1.114 23 Y CB 1.528 39.772 38.460 -0.361 0.000 1.182 23 Y HN 0.351 nan 8.280 nan 0.000 0.463 24 T N 7.922 122.122 114.554 -0.591 0.000 2.864 24 T HA 0.425 4.775 4.350 0.000 0.000 0.299 24 T C -1.056 173.331 174.700 -0.521 0.000 1.011 24 T CA -0.727 61.143 62.100 -0.385 0.000 0.975 24 T CB 0.541 69.262 68.868 -0.245 0.000 0.962 24 T HN 0.648 nan 8.240 nan 0.000 0.448 25 R N 3.772 124.074 120.500 -0.330 0.000 2.518 25 R HA 0.390 4.730 4.340 0.000 0.000 0.296 25 R C -3.095 173.171 176.300 -0.056 0.000 1.080 25 R CA -1.965 54.016 56.100 -0.199 0.000 0.922 25 R CB 1.325 31.541 30.300 -0.139 0.000 1.184 25 R HN 0.288 nan 8.270 nan 0.000 0.445 26 P HA 0.016 nan 4.420 nan 0.000 0.260 26 P C 0.437 177.731 177.300 -0.010 0.000 1.172 26 P CA 1.327 64.409 63.100 -0.030 0.000 0.760 26 P CB 0.728 32.407 31.700 -0.035 0.000 0.773 27 G N 1.223 110.023 108.800 0.000 0.000 2.155 27 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 27 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 27 G C 0.046 174.961 174.900 0.026 0.000 0.983 27 G CA 0.286 45.390 45.100 0.007 0.000 0.676 27 G HN 0.623 nan 8.290 nan 0.000 0.528 28 D N -0.719 119.712 120.400 0.052 0.000 2.592 28 D HA 0.777 5.417 4.640 0.000 0.000 0.263 28 D C 0.048 176.433 176.300 0.142 0.000 1.132 28 D CA 0.459 54.514 54.000 0.092 0.000 0.996 28 D CB 1.879 42.752 40.800 0.120 0.000 1.442 28 D HN 0.697 nan 8.370 nan 0.000 0.486 29 S N -0.011 115.774 115.700 0.142 0.000 2.625 29 S HA 0.550 5.020 4.470 0.000 0.000 0.271 29 S C -1.337 173.232 174.600 -0.053 0.000 1.161 29 S CA -0.858 57.418 58.200 0.127 0.000 0.820 29 S CB 1.228 64.476 63.200 0.079 0.000 1.137 29 S HN 0.330 nan 8.310 nan 0.000 0.470 30 L N 1.614 122.695 121.223 -0.237 0.000 2.416 30 L HA 0.705 5.045 4.340 0.000 0.000 0.272 30 L C 0.891 177.722 176.870 -0.065 0.000 1.161 30 L CA 0.715 55.286 54.840 -0.448 0.000 0.845 30 L CB 0.775 42.556 42.059 -0.464 0.000 1.119 30 L HN 1.060 nan 8.230 nan 0.000 0.464 31 A N 4.046 126.836 122.820 -0.050 0.000 1.970 31 A HA 0.329 4.649 4.320 0.000 0.000 0.204 31 A C 0.368 178.043 177.584 0.151 0.000 1.325 31 A CA 0.126 52.204 52.037 0.068 0.000 0.767 31 A CB 0.074 19.091 19.000 0.028 0.000 0.949 31 A HN 0.701 nan 8.150 nan 0.000 0.481 32 E N -0.672 119.546 120.200 0.030 0.000 2.317 32 E HA 0.585 4.935 4.350 0.000 0.000 0.270 32 E C -1.902 174.567 176.600 -0.218 0.000 0.885 32 E CA -0.687 55.719 56.400 0.011 0.000 0.760 32 E CB 2.750 32.450 29.700 -0.001 0.000 1.227 32 E HN 0.038 nan 8.360 nan 0.000 0.434 33 V N 2.118 121.832 119.914 -0.333 0.000 2.638 33 V HA 0.362 4.482 4.120 0.000 0.000 0.306 33 V C -0.733 175.253 176.094 -0.181 0.000 1.052 33 V CA -0.729 61.280 62.300 -0.485 0.000 0.885 33 V CB 1.942 33.240 31.823 -0.875 0.000 0.999 33 V HN 0.659 nan 8.190 nan 0.000 0.424 34 E N 2.883 122.998 120.200 -0.142 0.000 2.312 34 E HA 0.672 5.022 4.350 0.000 0.000 0.267 34 E C -1.380 175.332 176.600 0.187 0.000 0.894 34 E CA -0.908 55.531 56.400 0.065 0.000 0.773 34 E CB 2.988 32.749 29.700 0.103 0.000 1.241 34 E HN 0.511 nan 8.360 nan 0.000 0.432 35 L N 1.536 122.846 121.223 0.146 0.000 2.317 35 L HA 0.506 4.846 4.340 0.000 0.000 0.281 35 L C -0.914 175.911 176.870 -0.076 0.000 1.024 35 L CA -0.261 54.513 54.840 -0.109 0.000 0.810 35 L CB 1.197 43.113 42.059 -0.238 0.000 1.240 35 L HN 0.473 nan 8.230 nan 0.000 0.427 36 R N 3.882 124.171 120.500 -0.352 0.000 2.360 36 R HA 0.405 4.745 4.340 0.000 0.000 0.318 36 R C -0.846 175.250 176.300 -0.341 0.000 0.950 36 R CA -0.511 55.213 56.100 -0.627 0.000 0.837 36 R CB 0.970 30.385 30.300 -1.475 0.000 1.165 36 R HN 0.786 nan 8.270 nan 0.000 0.458 37 Q N 1.879 121.565 119.800 -0.190 0.000 2.421 37 Q HA -0.011 4.329 4.340 0.000 0.000 0.255 37 Q C -0.385 175.549 176.000 -0.110 0.000 1.013 37 Q CA -0.130 55.660 55.803 -0.023 0.000 0.895 37 Q CB 0.678 29.440 28.738 0.040 0.000 1.271 37 Q HN 0.528 nan 8.270 nan 0.000 0.460 38 H N -0.235 118.727 119.070 -0.180 0.000 2.964 38 H HA 0.145 4.701 4.556 0.000 0.000 0.328 38 H C 1.066 176.307 175.328 -0.145 0.000 1.030 38 H CA 1.743 57.679 56.048 -0.186 0.000 1.445 38 H CB 0.195 29.829 29.762 -0.214 0.000 1.449 38 H HN 0.823 nan 8.280 nan 0.000 0.581 39 G N 3.167 111.589 108.800 -0.630 0.000 2.148 39 G HA2 -0.296 3.664 3.960 0.000 0.000 0.254 39 G HA3 -0.296 3.664 3.960 0.000 0.000 0.254 39 G C 0.261 175.015 174.900 -0.243 0.000 0.981 39 G CA 0.537 45.386 45.100 -0.419 0.000 0.670 39 G HN 0.870 nan 8.290 nan 0.000 0.528 40 S N -1.041 114.512 115.700 -0.246 0.000 2.578 40 S HA 0.688 5.158 4.470 0.000 0.000 0.301 40 S C 0.907 175.345 174.600 -0.271 0.000 1.091 40 S CA 0.177 58.250 58.200 -0.212 0.000 1.032 40 S CB 1.641 64.730 63.200 -0.186 0.000 1.064 40 S HN 0.283 nan 8.310 nan 0.000 0.508 41 E N 0.851 120.913 120.200 -0.231 0.000 2.473 41 E HA 0.093 4.443 4.350 0.000 0.000 0.204 41 E C -0.103 176.319 176.600 -0.296 0.000 0.994 41 E CA -0.037 56.216 56.400 -0.246 0.000 0.945 41 E CB 0.453 30.067 29.700 -0.145 0.000 0.990 41 E HN 0.826 nan 8.360 nan 0.000 0.493 42 E N 0.419 120.463 120.200 -0.260 0.000 2.231 42 E HA 0.182 4.532 4.350 0.000 0.000 0.277 42 E C -1.069 175.349 176.600 -0.303 0.000 0.999 42 E CA -0.800 55.483 56.400 -0.196 0.000 0.827 42 E CB 0.662 30.319 29.700 -0.072 0.000 1.101 42 E HN -0.010 nan 8.360 nan 0.000 0.393 43 W N 2.091 123.367 121.300 -0.041 0.000 2.322 43 W HA 0.220 4.880 4.660 -0.000 0.000 0.307 43 W C -0.129 176.365 176.519 -0.040 0.000 1.220 43 W CA -0.431 56.883 57.345 -0.051 0.000 1.210 43 W CB 0.921 30.354 29.460 -0.045 0.000 1.223 43 W HN 0.458 nan 8.180 nan 0.000 0.511 44 E N 5.012 125.308 120.200 0.160 0.000 2.133 44 E HA 0.263 4.613 4.350 0.000 0.000 0.274 44 E C -2.264 174.404 176.600 0.113 0.000 0.930 44 E CA -2.161 54.296 56.400 0.095 0.000 0.770 44 E CB 1.136 30.854 29.700 0.029 0.000 1.104 44 E HN -0.022 nan 8.360 nan 0.000 0.403 45 P HA 0.042 nan 4.420 nan 0.000 0.271 45 P C -0.847 176.531 177.300 0.131 0.000 1.216 45 P CA -0.368 62.799 63.100 0.112 0.000 0.776 45 P CB 0.521 32.282 31.700 0.102 0.000 0.881 46 L N 2.504 123.836 121.223 0.181 0.000 2.375 46 L HA 0.362 4.702 4.340 0.000 0.000 0.271 46 L C 0.839 177.913 176.870 0.340 0.000 1.107 46 L CA 0.577 55.574 54.840 0.261 0.000 0.806 46 L CB 0.471 42.732 42.059 0.337 0.000 1.146 46 L HN 0.283 nan 8.230 nan 0.000 0.447 47 T N 2.253 116.947 114.554 0.234 0.000 2.799 47 T HA 0.241 4.591 4.350 0.000 0.000 0.286 47 T C -0.062 174.607 174.700 -0.052 0.000 0.973 47 T CA -0.609 61.553 62.100 0.104 0.000 1.035 47 T CB 0.694 69.582 68.868 0.032 0.000 0.932 47 T HN 0.351 nan 8.240 nan 0.000 0.469 48 K N 3.017 123.184 120.400 -0.388 0.000 2.312 48 K HA 0.181 4.501 4.320 0.000 0.000 0.287 48 K C -0.205 176.110 176.600 -0.475 0.000 1.062 48 K CA -0.191 55.544 56.287 -0.922 0.000 0.934 48 K CB 0.275 31.923 32.500 -1.420 0.000 1.027 48 K HN 0.448 nan 8.250 nan 0.000 0.478 49 K N 3.754 123.917 120.400 -0.395 0.000 2.682 49 K HA 0.176 4.496 4.320 0.000 0.000 0.189 49 K C 0.263 176.745 176.600 -0.197 0.000 1.062 49 K CA -0.132 56.024 56.287 -0.219 0.000 0.997 49 K CB 1.185 33.610 32.500 -0.125 0.000 1.405 49 K HN 1.032 nan 8.250 nan 0.000 0.588 50 G N 2.424 111.095 108.800 -0.216 0.000 2.609 50 G HA2 -0.375 3.585 3.960 0.000 0.000 0.288 50 G HA3 -0.375 3.585 3.960 0.000 0.000 0.288 50 G C 0.547 175.348 174.900 -0.166 0.000 1.211 50 G CA 0.188 45.194 45.100 -0.157 0.000 0.963 50 G HN 0.503 nan 8.290 nan 0.000 0.541 51 N N 1.317 119.955 118.700 -0.103 0.000 2.412 51 N HA 0.246 4.986 4.740 0.000 0.000 0.184 51 N C 0.863 176.352 175.510 -0.035 0.000 1.101 51 N CA 1.409 54.424 53.050 -0.057 0.000 0.881 51 N CB 0.555 39.029 38.487 -0.023 0.000 0.969 51 N HN 1.343 nan 8.380 nan 0.000 0.459 52 V N -3.880 115.980 119.914 -0.090 0.000 3.158 52 V HA 0.766 4.886 4.120 0.000 0.000 0.311 52 V C -1.702 174.319 176.094 -0.121 0.000 1.181 52 V CA -1.157 61.145 62.300 0.002 0.000 1.054 52 V CB 1.888 33.733 31.823 0.037 0.000 1.085 52 V HN -0.056 nan 8.190 nan 0.000 0.446 53 W N -0.040 121.259 121.300 -0.002 0.000 2.736 53 W HA 0.812 5.471 4.660 -0.001 0.000 0.335 53 W C -0.249 176.275 176.519 0.008 0.000 1.059 53 W CA -0.119 57.231 57.345 0.008 0.000 1.226 53 W CB 1.657 31.130 29.460 0.021 0.000 1.416 53 W HN 0.912 nan 8.180 nan 0.000 0.505 54 E N 1.557 121.889 120.200 0.221 0.000 2.293 54 E HA 0.662 5.012 4.350 0.000 0.000 0.270 54 E C -2.056 174.613 176.600 0.116 0.000 0.879 54 E CA -0.862 55.612 56.400 0.123 0.000 0.756 54 E CB 2.809 32.544 29.700 0.058 0.000 1.208 54 E HN 0.329 nan 8.360 nan 0.000 0.428 55 V N 3.998 123.951 119.914 0.065 0.000 2.686 55 V HA 0.527 4.647 4.120 0.000 0.000 0.306 55 V C -1.451 174.646 176.094 0.005 0.000 1.065 55 V CA -0.494 61.829 62.300 0.039 0.000 0.894 55 V CB 1.802 33.642 31.823 0.029 0.000 1.004 55 V HN 0.690 nan 8.190 nan 0.000 0.424 56 K N 3.234 123.643 120.400 0.015 0.000 2.281 56 K HA 0.808 5.128 4.320 0.000 0.000 0.242 56 K C -0.981 175.628 176.600 0.014 0.000 0.971 56 K CA -0.521 55.776 56.287 0.015 0.000 0.834 56 K CB 2.107 34.620 32.500 0.022 0.000 1.181 56 K HN 0.671 nan 8.250 nan 0.000 0.435 57 S N -0.517 115.195 115.700 0.020 0.000 2.595 57 S HA 0.181 4.651 4.470 0.000 0.000 0.281 57 S C 0.485 175.100 174.600 0.026 0.000 1.117 57 S CA -0.614 57.599 58.200 0.021 0.000 0.873 57 S CB 1.436 64.651 63.200 0.025 0.000 1.108 57 S HN 0.650 nan 8.310 nan 0.000 0.477 58 S N 2.042 117.755 115.700 0.022 0.000 2.522 58 S HA 0.288 4.758 4.470 0.000 0.000 0.227 58 S C 0.355 174.969 174.600 0.023 0.000 0.986 58 S CA 0.263 58.475 58.200 0.021 0.000 0.929 58 S CB -0.302 62.907 63.200 0.016 0.000 0.769 58 S HN 0.587 nan 8.310 nan 0.000 0.529 59 K N 1.033 121.449 120.400 0.028 0.000 2.395 59 K HA 0.565 4.885 4.320 0.000 0.000 0.247 59 K C -3.219 173.410 176.600 0.049 0.000 0.973 59 K CA -2.676 53.630 56.287 0.032 0.000 0.828 59 K CB 1.365 33.880 32.500 0.026 0.000 1.272 59 K HN -0.107 nan 8.250 nan 0.000 0.439 60 P HA -0.008 nan 4.420 nan 0.000 0.265 60 P C -0.777 176.591 177.300 0.114 0.000 1.193 60 P CA 0.118 63.266 63.100 0.081 0.000 0.765 60 P CB 0.368 32.105 31.700 0.062 0.000 0.823 61 L N 2.534 123.865 121.223 0.180 0.000 2.426 61 L HA 0.193 4.533 4.340 0.000 0.000 0.271 61 L C 0.184 177.267 176.870 0.353 0.000 1.169 61 L CA -0.345 54.662 54.840 0.278 0.000 0.836 61 L CB 0.416 42.635 42.059 0.266 0.000 1.112 61 L HN 0.097 nan 8.230 nan 0.000 0.465 62 V N 2.523 122.616 119.914 0.298 0.000 2.357 62 V HA 0.535 4.655 4.120 0.000 0.000 0.284 62 V C 0.651 176.635 176.094 -0.184 0.000 1.018 62 V CA -0.353 61.992 62.300 0.075 0.000 0.841 62 V CB 1.067 32.919 31.823 0.048 0.000 0.991 62 V HN 0.913 nan 8.190 nan 0.000 0.437 63 G N 5.720 114.131 108.800 -0.648 0.000 2.705 63 G HA2 0.713 4.673 3.960 0.000 0.000 0.299 63 G HA3 0.713 4.673 3.960 0.000 0.000 0.299 63 G C -2.812 171.721 174.900 -0.612 0.000 1.315 63 G CA -1.562 42.826 45.100 -1.186 0.000 1.045 63 G HN 0.525 nan 8.290 nan 0.000 0.517 64 P HA 0.252 nan 4.420 nan 0.000 0.272 64 P C -1.107 175.886 177.300 -0.513 0.000 1.223 64 P CA -0.124 62.649 63.100 -0.544 0.000 0.784 64 P CB 0.618 32.159 31.700 -0.265 0.000 0.923 65 F N 0.827 120.715 119.950 -0.103 0.000 2.404 65 F HA 0.324 4.851 4.527 -0.000 0.000 0.339 65 F C 1.154 176.778 175.800 -0.293 0.000 1.105 65 F CA -0.287 57.562 58.000 -0.251 0.000 1.087 65 F CB 0.473 39.283 39.000 -0.317 0.000 1.143 65 F HN 0.112 nan 8.300 nan 0.000 0.491 66 N N 2.608 121.180 118.700 -0.214 0.000 2.417 66 N HA 0.503 5.243 4.740 0.000 0.000 0.300 66 N C -1.484 173.869 175.510 -0.262 0.000 1.102 66 N CA -0.402 52.600 53.050 -0.080 0.000 0.886 66 N CB 1.893 40.385 38.487 0.008 0.000 1.203 66 N HN 0.325 nan 8.380 nan 0.000 0.496 67 F N 0.202 120.336 119.950 0.307 0.000 2.547 67 F HA 0.393 4.920 4.527 0.001 0.000 0.316 67 F C 0.523 176.328 175.800 0.008 0.000 1.121 67 F CA -0.933 57.157 58.000 0.150 0.000 0.911 67 F CB 2.046 41.026 39.000 -0.034 0.000 1.179 67 F HN 0.180 nan 8.300 nan 0.000 0.443 68 R N 3.208 123.587 120.500 -0.200 0.000 2.338 68 R HA 0.634 4.974 4.340 0.000 0.000 0.317 68 R C -1.837 174.193 176.300 -0.450 0.000 0.968 68 R CA -0.399 55.401 56.100 -0.499 0.000 0.849 68 R CB 0.733 30.287 30.300 -1.245 0.000 1.128 68 R HN 0.515 nan 8.270 nan 0.000 0.448 69 F N 3.950 123.889 119.950 -0.019 0.000 2.450 69 F HA 0.499 5.026 4.527 0.000 0.000 0.332 69 F C 0.228 175.975 175.800 -0.089 0.000 1.093 69 F CA -0.793 57.175 58.000 -0.053 0.000 1.003 69 F CB 1.825 40.882 39.000 0.095 0.000 1.151 69 F HN 0.155 nan 8.300 nan 0.000 0.474 70 M N 2.652 122.277 119.600 0.041 0.000 2.190 70 M HA 0.268 4.748 4.480 0.000 0.000 0.312 70 M C -0.259 176.027 176.300 -0.023 0.000 0.990 70 M CA -0.585 54.722 55.300 0.012 0.000 0.927 70 M CB 1.949 34.534 32.600 -0.026 0.000 1.571 70 M HN 0.694 nan 8.290 nan 0.000 0.427 71 S N 2.478 118.183 115.700 0.008 0.000 2.632 71 S HA 0.364 4.834 4.470 0.000 0.000 0.267 71 S C 0.986 175.591 174.600 0.007 0.000 1.276 71 S CA -0.371 57.816 58.200 -0.021 0.000 0.998 71 S CB 1.610 64.873 63.200 0.105 0.000 0.953 71 S HN 0.641 nan 8.310 nan 0.000 0.547 72 K N 1.412 121.818 120.400 0.011 0.000 2.103 72 K HA 0.062 4.382 4.320 0.000 0.000 0.207 72 K C 1.987 178.603 176.600 0.027 0.000 1.048 72 K CA 1.520 57.820 56.287 0.022 0.000 0.930 72 K CB -0.951 31.565 32.500 0.026 0.000 0.716 72 K HN 0.819 nan 8.250 nan 0.000 0.444 73 G N -1.200 107.623 108.800 0.037 0.000 2.848 73 G HA2 0.119 4.079 3.960 0.000 0.000 0.208 73 G HA3 0.119 4.079 3.960 0.000 0.000 0.208 73 G C 0.741 175.662 174.900 0.035 0.000 1.152 73 G CA 0.411 45.531 45.100 0.033 0.000 0.789 73 G HN 0.417 nan 8.290 nan 0.000 0.531 74 G N -0.989 107.835 108.800 0.040 0.000 2.132 74 G HA2 -0.216 3.744 3.960 0.000 0.000 0.228 74 G HA3 -0.216 3.744 3.960 0.000 0.000 0.228 74 G C 0.158 175.094 174.900 0.059 0.000 1.000 74 G CA 0.365 45.488 45.100 0.039 0.000 0.693 74 G HN 0.620 nan 8.290 nan 0.000 0.515 75 M N 1.107 120.758 119.600 0.084 0.000 2.144 75 M HA 0.626 5.106 4.480 0.000 0.000 0.356 75 M C 0.398 176.771 176.300 0.122 0.000 1.217 75 M CA -0.990 54.383 55.300 0.122 0.000 1.087 75 M CB 0.765 33.460 32.600 0.158 0.000 1.609 75 M HN 0.274 nan 8.290 nan 0.000 0.467 76 R N 4.124 124.683 120.500 0.098 0.000 2.346 76 R HA 0.522 4.862 4.340 0.000 0.000 0.311 76 R C -1.496 174.852 176.300 0.080 0.000 0.983 76 R CA -0.324 55.816 56.100 0.067 0.000 0.880 76 R CB 0.619 30.920 30.300 0.002 0.000 1.100 76 R HN 0.910 nan 8.270 nan 0.000 0.453 77 N N 1.884 120.667 118.700 0.139 0.000 2.260 77 N HA 0.327 5.067 4.740 0.000 0.000 0.293 77 N C -1.696 173.879 175.510 0.108 0.000 1.058 77 N CA -0.597 52.503 53.050 0.083 0.000 0.824 77 N CB 2.735 41.323 38.487 0.168 0.000 1.551 77 N HN 0.190 nan 8.380 nan 0.000 0.475 78 V N 2.364 122.238 119.914 -0.067 0.000 2.417 78 V HA 0.501 4.621 4.120 0.000 0.000 0.291 78 V C -1.035 175.024 176.094 -0.057 0.000 1.024 78 V CA -0.570 61.751 62.300 0.036 0.000 0.861 78 V CB 0.598 32.449 31.823 0.047 0.000 0.985 78 V HN 0.550 nan 8.190 nan 0.000 0.436 79 F N 2.731 122.895 119.950 0.356 0.000 2.402 79 F HA 0.456 4.984 4.527 0.000 0.000 0.355 79 F C 0.540 176.513 175.800 0.288 0.000 1.123 79 F CA -0.549 57.659 58.000 0.347 0.000 1.021 79 F CB 1.211 40.513 39.000 0.504 0.000 1.160 79 F HN 0.438 nan 8.300 nan 0.000 0.451 80 D N 3.886 124.475 120.400 0.316 0.000 2.177 80 D HA 0.130 4.770 4.640 0.000 0.000 0.247 80 D C -0.009 176.395 176.300 0.174 0.000 1.063 80 D CA -0.168 53.960 54.000 0.213 0.000 0.867 80 D CB 1.236 42.119 40.800 0.138 0.000 1.168 80 D HN 0.641 nan 8.370 nan 0.000 0.445 81 E N 0.417 120.685 120.200 0.113 0.000 2.228 81 E HA -0.167 4.183 4.350 0.000 0.000 0.213 81 E C 0.779 177.425 176.600 0.076 0.000 1.282 81 E CA -0.275 56.157 56.400 0.053 0.000 0.707 81 E CB -1.167 28.550 29.700 0.028 0.000 1.150 81 E HN 0.254 nan 8.360 nan 0.000 0.362 82 V N -0.438 119.541 119.914 0.109 0.000 2.535 82 V HA -0.001 4.119 4.120 0.000 0.000 0.246 82 V C 1.165 177.223 176.094 -0.060 0.000 1.045 82 V CA 1.248 63.581 62.300 0.056 0.000 1.058 82 V CB 0.103 31.878 31.823 -0.081 0.000 0.689 82 V HN 0.309 nan 8.190 nan 0.000 0.461 83 I N 2.098 122.626 120.570 -0.070 0.000 2.498 83 I HA 0.385 4.555 4.170 0.000 0.000 0.290 83 I C -2.643 173.419 176.117 -0.093 0.000 1.032 83 I CA -2.100 59.035 61.300 -0.274 0.000 1.073 83 I CB 2.704 40.590 38.000 -0.189 0.000 1.251 83 I HN 0.029 nan 8.210 nan 0.000 0.426 84 P HA 0.175 nan 4.420 nan 0.000 0.276 84 P C 0.459 177.748 177.300 -0.018 0.000 1.252 84 P CA -0.232 62.809 63.100 -0.099 0.000 0.802 84 P CB 0.932 32.625 31.700 -0.011 0.000 1.035 85 T N 0.756 115.193 114.554 -0.195 0.000 2.665 85 T HA -0.155 4.195 4.350 0.000 0.000 0.268 85 T C 1.330 176.031 174.700 0.002 0.000 1.035 85 T CA 2.048 64.097 62.100 -0.085 0.000 1.151 85 T CB -0.738 68.027 68.868 -0.172 0.000 0.862 85 T HN 0.597 nan 8.240 nan 0.000 0.438 86 A N 2.371 125.146 122.820 -0.074 0.000 3.118 86 A HA 0.492 4.812 4.320 0.000 0.000 0.256 86 A C 0.290 177.829 177.584 -0.075 0.000 1.667 86 A CA -0.766 51.177 52.037 -0.156 0.000 1.338 86 A CB -1.444 17.503 19.000 -0.089 0.000 1.127 86 A HN 0.474 nan 8.150 nan 0.000 0.634 87 F N -0.402 119.613 119.950 0.108 0.000 2.435 87 F HA 0.649 5.175 4.527 -0.001 0.000 0.316 87 F C 0.536 176.451 175.800 0.191 0.000 1.220 87 F CA -0.929 57.165 58.000 0.157 0.000 1.241 87 F CB 0.391 39.448 39.000 0.095 0.000 1.234 87 F HN 0.080 nan 8.300 nan 0.000 0.569 88 S N 1.395 117.432 115.700 0.561 0.000 2.532 88 S HA 0.551 5.021 4.470 0.000 0.000 0.299 88 S C -0.742 174.067 174.600 0.349 0.000 1.105 88 S CA -0.882 57.519 58.200 0.334 0.000 1.018 88 S CB 0.411 63.741 63.200 0.217 0.000 1.021 88 S HN 0.544 nan 8.310 nan 0.000 0.483 89 I N 3.941 124.667 120.570 0.260 0.000 2.741 89 I HA 0.196 4.366 4.170 0.000 0.000 0.288 89 I C 1.733 177.937 176.117 0.144 0.000 1.192 89 I CA 1.548 62.972 61.300 0.207 0.000 1.426 89 I CB -0.357 37.733 38.000 0.150 0.000 1.367 89 I HN 1.094 nan 8.210 nan 0.000 0.563 90 G N 5.239 114.116 108.800 0.129 0.000 2.175 90 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 90 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 90 G C 0.493 175.424 174.900 0.051 0.000 0.982 90 G CA 0.258 45.405 45.100 0.079 0.000 0.641 90 G HN 0.611 nan 8.290 nan 0.000 0.527 91 K N 0.865 121.304 120.400 0.065 0.000 2.118 91 K HA 0.601 4.921 4.320 0.000 0.000 0.267 91 K C -0.374 176.148 176.600 -0.131 0.000 0.991 91 K CA -0.092 56.150 56.287 -0.075 0.000 0.916 91 K CB 0.702 33.113 32.500 -0.149 0.000 1.041 91 K HN 0.027 nan 8.250 nan 0.000 0.455 92 T N 3.302 117.712 114.554 -0.241 0.000 2.794 92 T HA 0.324 4.674 4.350 0.000 0.000 0.280 92 T C -1.301 173.202 174.700 -0.327 0.000 0.987 92 T CA -0.329 61.686 62.100 -0.142 0.000 0.993 92 T CB 0.281 69.118 68.868 -0.051 0.000 0.939 92 T HN 0.342 nan 8.240 nan 0.000 0.449 93 Y N 2.065 122.438 120.300 0.121 0.000 2.331 93 Y HA 0.504 5.054 4.550 0.001 0.000 0.338 93 Y C 0.545 176.546 175.900 0.168 0.000 0.992 93 Y CA -0.857 57.318 58.100 0.124 0.000 1.121 93 Y CB 1.355 39.871 38.460 0.094 0.000 1.184 93 Y HN 0.389 nan 8.280 nan 0.000 0.469 94 K N 6.173 126.703 120.400 0.217 0.000 2.621 94 K HA 0.392 4.712 4.320 0.000 0.000 0.233 94 K C -2.973 173.717 176.600 0.150 0.000 0.972 94 K CA -1.888 54.487 56.287 0.147 0.000 0.988 94 K CB 1.022 33.557 32.500 0.059 0.000 1.187 94 K HN 0.364 nan 8.250 nan 0.000 0.471 95 P HA 0.041 nan 4.420 nan 0.000 0.274 95 P C -0.659 176.763 177.300 0.203 0.000 1.256 95 P CA -0.388 62.851 63.100 0.231 0.000 0.795 95 P CB 0.680 32.608 31.700 0.380 0.000 1.038 96 E N 0.403 120.730 120.200 0.212 0.000 2.413 96 E HA -0.022 4.328 4.350 0.000 0.000 0.263 96 E C 0.302 177.039 176.600 0.229 0.000 1.015 96 E CA -0.237 56.264 56.400 0.168 0.000 0.916 96 E CB 0.414 30.192 29.700 0.131 0.000 0.947 96 E HN 0.429 nan 8.360 nan 0.000 0.440 97 E N 3.440 123.728 120.200 0.148 0.000 2.422 97 E HA -0.077 4.273 4.350 0.000 0.000 0.260 97 E C -0.700 175.987 176.600 0.144 0.000 1.108 97 E CA 0.033 56.523 56.400 0.150 0.000 0.943 97 E CB 0.578 30.312 29.700 0.056 0.000 0.961 97 E HN 0.430 nan 8.360 nan 0.000 0.443 98 Q N 1.786 121.668 119.800 0.137 0.000 2.394 98 Q HA 0.161 4.501 4.340 0.000 0.000 0.259 98 Q C -0.973 175.049 176.000 0.036 0.000 1.021 98 Q CA -0.401 55.426 55.803 0.040 0.000 0.805 98 Q CB 1.586 30.284 28.738 -0.067 0.000 1.226 98 Q HN 0.520 nan 8.270 nan 0.000 0.476 99 E N 2.079 122.297 120.200 0.029 0.000 2.338 99 E HA 0.069 4.419 4.350 0.000 0.000 0.272 99 E C -0.315 176.323 176.600 0.063 0.000 1.029 99 E CA -0.196 56.236 56.400 0.054 0.000 0.872 99 E CB 0.899 30.625 29.700 0.043 0.000 1.015 99 E HN 0.395 nan 8.360 nan 0.000 0.417 100 F N 0.000 119.942 119.950 -0.013 0.000 2.286 100 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 100 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 100 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 100 F HN 0.000 nan 8.300 nan 0.000 0.574