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 3ee7_1_C DATA FIRST_RESID 5 DATA SEQUENCE SPVALRQMSC AAGTTQTACT DDNALAYYNN SKXXRFVLAL LSDHQDLKWA DATA SEQUENCE RFPKSDGTGT IYTELEPPCR FVTDTPKGPK VKYLYFIKGL NNLNRGMVLE DATA SEQUENCE SLAATVRLQL EH 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.606 174.600 0.010 0.000 1.055 5 S CA 0.000 58.205 58.200 0.007 0.000 1.107 5 S CB 0.000 63.202 63.200 0.004 0.000 0.593 6 P HA 0.285 nan 4.420 nan 0.000 0.235 6 P C 0.465 177.780 177.300 0.025 0.000 1.725 6 P CA -0.046 63.064 63.100 0.017 0.000 0.894 6 P CB 0.081 31.794 31.700 0.021 0.000 1.704 7 V N -0.294 119.635 119.914 0.024 0.000 3.620 7 V HA 0.141 4.262 4.120 0.000 0.000 0.286 7 V C 1.380 177.486 176.094 0.019 0.000 1.288 7 V CA -0.002 62.321 62.300 0.037 0.000 1.178 7 V CB -1.163 30.683 31.823 0.038 0.000 0.986 7 V HN 0.326 nan 8.190 nan 0.000 0.431 8 A N 1.217 124.037 122.820 0.002 0.000 2.548 8 A HA 0.357 4.677 4.320 0.000 0.000 0.247 8 A C 0.144 177.699 177.584 -0.048 0.000 1.067 8 A CA 0.058 52.085 52.037 -0.018 0.000 0.757 8 A CB -0.163 18.824 19.000 -0.021 0.000 0.996 8 A HN 0.496 nan 8.150 nan 0.000 0.504 9 L N 3.348 124.545 121.223 -0.044 0.000 2.380 9 L HA 0.347 4.688 4.340 0.000 0.000 0.273 9 L C 0.901 177.676 176.870 -0.160 0.000 1.138 9 L CA 0.072 54.866 54.840 -0.077 0.000 0.832 9 L CB 0.389 42.469 42.059 0.035 0.000 1.124 9 L HN 0.790 nan 8.230 nan 0.000 0.454 10 R N 1.953 122.191 120.500 -0.437 0.000 2.873 10 R HA 0.580 4.920 4.340 0.000 0.000 0.264 10 R C -1.019 174.949 176.300 -0.553 0.000 1.026 10 R CA -0.884 54.891 56.100 -0.542 0.000 1.002 10 R CB 2.046 31.870 30.300 -0.795 0.000 1.174 10 R HN 0.584 nan 8.270 nan 0.000 0.488 11 Q N 1.316 120.937 119.800 -0.298 0.000 2.416 11 Q HA 0.680 5.020 4.340 0.000 0.000 0.279 11 Q C -0.801 175.232 176.000 0.055 0.000 1.101 11 Q CA -0.838 54.833 55.803 -0.219 0.000 0.830 11 Q CB 2.843 31.398 28.738 -0.305 0.000 1.402 11 Q HN 0.518 nan 8.270 nan 0.000 0.445 12 M N -1.837 117.803 119.600 0.067 0.000 2.569 12 M HA 0.405 4.885 4.480 0.000 0.000 0.287 12 M C -1.163 175.177 176.300 0.067 0.000 1.130 12 M CA -0.960 54.407 55.300 0.112 0.000 0.885 12 M CB 1.537 34.257 32.600 0.201 0.000 1.759 12 M HN 0.569 nan 8.290 nan 0.000 0.515 13 S N 1.251 116.976 115.700 0.041 0.000 2.603 13 S HA 0.846 5.316 4.470 0.000 0.000 0.268 13 S C 0.116 174.728 174.600 0.020 0.000 1.317 13 S CA 0.112 58.325 58.200 0.021 0.000 1.012 13 S CB 1.129 64.332 63.200 0.006 0.000 0.926 13 S HN 1.619 nan 8.310 nan 0.000 0.539 14 C N -0.438 118.845 119.300 -0.030 0.000 3.321 14 C HA 0.914 5.374 4.460 0.000 0.000 0.329 14 C C -0.129 174.740 174.990 -0.200 0.000 1.394 14 C CA -0.622 58.303 59.018 -0.155 0.000 1.291 14 C CB 0.613 28.206 27.740 -0.244 0.000 1.606 14 C HN 1.322 nan 8.230 nan 0.000 0.463 15 A N 0.825 123.452 122.820 -0.322 0.000 2.310 15 A HA 0.930 5.250 4.320 0.000 0.000 0.299 15 A C 0.126 177.566 177.584 -0.239 0.000 1.147 15 A CA 0.394 52.291 52.037 -0.233 0.000 0.818 15 A CB 0.426 19.290 19.000 -0.227 0.000 1.096 15 A HN 2.627 nan 8.150 nan 0.000 0.495 16 A N 0.786 123.530 122.820 -0.127 0.000 2.587 16 A HA 0.948 5.269 4.320 0.000 0.000 0.293 16 A C -0.182 177.377 177.584 -0.042 0.000 1.087 16 A CA -0.040 51.948 52.037 -0.081 0.000 0.692 16 A CB 1.524 20.456 19.000 -0.113 0.000 1.291 16 A HN 2.321 nan 8.150 nan 0.000 0.407 17 G N -1.378 107.437 108.800 0.025 0.000 2.623 17 G HA2 0.538 4.499 3.960 0.000 0.000 0.290 17 G HA3 0.538 4.499 3.960 0.000 0.000 0.290 17 G C 0.361 175.319 174.900 0.095 0.000 1.437 17 G CA 0.623 45.737 45.100 0.023 0.000 0.798 17 G HN 1.484 nan 8.290 nan 0.000 0.488 18 T N -2.780 111.804 114.554 0.050 0.000 3.067 18 T HA 0.266 4.616 4.350 0.000 0.000 0.261 18 T C 1.119 175.927 174.700 0.181 0.000 1.110 18 T CA 1.640 63.792 62.100 0.087 0.000 1.113 18 T CB -0.280 68.602 68.868 0.022 0.000 0.917 18 T HN 1.331 nan 8.240 nan 0.000 0.499 19 T N -2.224 112.405 114.554 0.125 0.000 2.864 19 T HA 0.449 4.800 4.350 0.000 0.000 0.299 19 T C 0.530 175.144 174.700 -0.144 0.000 1.166 19 T CA -0.926 61.190 62.100 0.027 0.000 1.007 19 T CB 2.141 70.984 68.868 -0.041 0.000 1.219 19 T HN -0.027 nan 8.240 nan 0.000 0.506 20 Q N 0.381 119.882 119.800 -0.499 0.000 2.096 20 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 20 Q C 2.346 178.177 176.000 -0.282 0.000 0.982 20 Q CA 2.310 57.715 55.803 -0.664 0.000 0.850 20 Q CB -0.450 27.540 28.738 -1.246 0.000 0.901 20 Q HN 0.976 nan 8.270 nan 0.000 0.422 21 T N -1.898 112.516 114.554 -0.233 0.000 2.995 21 T HA 0.051 4.401 4.350 0.000 0.000 0.269 21 T C 1.860 176.522 174.700 -0.064 0.000 1.091 21 T CA 0.776 62.804 62.100 -0.120 0.000 1.128 21 T CB -0.140 68.660 68.868 -0.113 0.000 0.891 21 T HN 0.258 nan 8.240 nan 0.000 0.492 22 A N 0.835 123.618 122.820 -0.062 0.000 2.015 22 A HA 0.114 4.434 4.320 0.000 0.000 0.219 22 A C 1.544 179.108 177.584 -0.032 0.000 1.163 22 A CA 0.383 52.395 52.037 -0.043 0.000 0.646 22 A CB -1.247 17.732 19.000 -0.037 0.000 0.806 22 A HN 0.712 nan 8.150 nan 0.000 0.448 23 C N 1.172 120.472 119.300 0.000 0.000 2.648 23 C HA 0.406 4.866 4.460 0.000 0.000 0.406 23 C C 1.713 176.689 174.990 -0.024 0.000 1.406 23 C CA 0.617 59.633 59.018 -0.004 0.000 1.610 23 C CB -1.022 26.747 27.740 0.049 0.000 2.451 23 C HN 0.660 nan 8.230 nan 0.000 0.608 24 T N -2.137 112.390 114.554 -0.046 0.000 3.147 24 T HA 0.176 4.526 4.350 0.000 0.000 0.275 24 T C -0.077 174.595 174.700 -0.046 0.000 0.879 24 T CA -0.016 62.058 62.100 -0.042 0.000 0.863 24 T CB 0.308 69.155 68.868 -0.035 0.000 1.236 24 T HN 0.654 nan 8.240 nan 0.000 0.582 25 D N 0.843 121.212 120.400 -0.050 0.000 3.158 25 D HA 0.250 4.890 4.640 0.000 0.000 0.314 25 D C -1.275 174.997 176.300 -0.046 0.000 1.308 25 D CA -0.541 53.435 54.000 -0.040 0.000 1.001 25 D CB 0.628 41.417 40.800 -0.019 0.000 1.389 25 D HN -0.003 nan 8.370 nan 0.000 0.595 26 D N 1.603 121.989 120.400 -0.024 0.000 2.517 26 D HA 0.149 4.789 4.640 0.000 0.000 0.220 26 D C 0.541 176.851 176.300 0.017 0.000 1.158 26 D CA -0.024 53.965 54.000 -0.018 0.000 0.992 26 D CB 0.337 41.132 40.800 -0.007 0.000 1.058 26 D HN 0.155 nan 8.370 nan 0.000 0.516 27 N N 0.449 119.159 118.700 0.017 0.000 2.376 27 N HA 0.012 4.752 4.740 0.000 0.000 0.177 27 N C 0.530 176.105 175.510 0.108 0.000 1.024 27 N CA 0.336 53.447 53.050 0.102 0.000 0.893 27 N CB 0.865 39.384 38.487 0.054 0.000 0.980 27 N HN 0.352 nan 8.380 nan 0.000 0.439 28 A N -0.059 122.784 122.820 0.038 0.000 2.533 28 A HA 0.635 4.955 4.320 0.000 0.000 0.293 28 A C -1.819 175.784 177.584 0.031 0.000 1.228 28 A CA -0.500 51.565 52.037 0.046 0.000 0.689 28 A CB 0.972 19.996 19.000 0.040 0.000 1.303 28 A HN 0.048 nan 8.150 nan 0.000 0.444 29 L N 0.300 121.551 121.223 0.046 0.000 2.325 29 L HA 0.793 5.133 4.340 0.000 0.000 0.281 29 L C 0.055 176.934 176.870 0.014 0.000 1.004 29 L CA -0.114 54.726 54.840 0.001 0.000 0.823 29 L CB 1.180 43.217 42.059 -0.037 0.000 1.236 29 L HN 1.102 nan 8.230 nan 0.000 0.415 30 A N 4.330 127.173 122.820 0.038 0.000 2.305 30 A HA 0.632 4.952 4.320 0.000 0.000 0.322 30 A C -1.542 176.042 177.584 0.001 0.000 1.187 30 A CA -0.317 51.799 52.037 0.133 0.000 0.825 30 A CB 0.371 19.577 19.000 0.343 0.000 1.164 30 A HN 0.633 nan 8.150 nan 0.000 0.498 31 Y N 1.754 122.124 120.300 0.118 0.000 2.328 31 Y HA 0.495 5.045 4.550 0.000 0.000 0.337 31 Y C -0.014 175.894 175.900 0.014 0.000 1.008 31 Y CA 0.331 58.444 58.100 0.022 0.000 1.129 31 Y CB 1.094 39.548 38.460 -0.011 0.000 1.185 31 Y HN 0.735 nan 8.280 nan 0.000 0.476 32 Y N 0.429 120.740 120.300 0.019 0.000 2.677 32 Y HA 0.683 5.233 4.550 0.000 0.000 0.334 32 Y C -1.328 174.562 175.900 -0.018 0.000 1.154 32 Y CA -1.372 56.679 58.100 -0.082 0.000 1.070 32 Y CB 1.308 39.686 38.460 -0.137 0.000 1.294 32 Y HN 0.403 nan 8.280 nan 0.000 0.475 33 N N -0.364 118.452 118.700 0.193 0.000 2.966 33 N HA 0.394 5.134 4.740 0.000 0.000 0.314 33 N C -1.409 174.289 175.510 0.313 0.000 1.397 33 N CA -0.913 52.249 53.050 0.187 0.000 0.776 33 N CB 1.493 40.131 38.487 0.252 0.000 1.576 33 N HN 0.809 nan 8.380 nan 0.000 0.592 34 N N -1.181 117.644 118.700 0.208 0.000 2.497 34 N HA 0.205 4.945 4.740 0.000 0.000 0.284 34 N C 0.104 175.688 175.510 0.123 0.000 1.459 34 N CA -0.132 53.019 53.050 0.168 0.000 0.899 34 N CB 0.613 39.178 38.487 0.130 0.000 1.316 34 N HN 0.220 nan 8.380 nan 0.000 0.500 35 S N 0.227 116.022 115.700 0.158 0.000 2.399 35 S HA -0.074 4.397 4.470 0.000 0.000 0.231 35 S C 0.854 175.466 174.600 0.019 0.000 1.022 35 S CA 1.216 59.471 58.200 0.091 0.000 0.983 35 S CB 0.266 63.539 63.200 0.121 0.000 0.803 35 S HN 0.433 nan 8.310 nan 0.000 0.480 40 F N 4.328 124.291 119.950 0.021 0.000 2.361 40 F HA 0.411 4.938 4.527 0.000 0.000 0.364 40 F C -0.558 175.277 175.800 0.057 0.000 1.117 40 F CA -0.985 57.022 58.000 0.012 0.000 1.071 40 F CB 1.163 40.186 39.000 0.038 0.000 1.188 40 F HN 0.156 nan 8.300 nan 0.000 0.464 41 V N 8.368 128.049 119.914 -0.388 0.000 2.461 41 V HA 0.079 4.199 4.120 0.000 0.000 0.275 41 V C 0.579 176.334 176.094 -0.566 0.000 1.047 41 V CA -0.110 61.969 62.300 -0.370 0.000 0.955 41 V CB 1.087 32.730 31.823 -0.301 0.000 0.988 41 V HN 0.802 nan 8.190 nan 0.000 0.471 42 L N 4.221 125.217 121.223 -0.378 0.000 2.425 42 L HA 0.614 4.954 4.340 0.000 0.000 0.215 42 L C 0.831 177.743 176.870 0.070 0.000 1.065 42 L CA 1.152 55.839 54.840 -0.254 0.000 0.842 42 L CB -0.141 41.817 42.059 -0.169 0.000 1.033 42 L HN 0.802 nan 8.230 nan 0.000 0.474 43 A N -0.835 122.071 122.820 0.142 0.000 2.601 43 A HA 0.706 5.026 4.320 0.000 0.000 0.291 43 A C -1.711 176.028 177.584 0.258 0.000 1.075 43 A CA -0.473 51.684 52.037 0.199 0.000 0.671 43 A CB 1.037 20.113 19.000 0.127 0.000 1.277 43 A HN -0.086 nan 8.150 nan 0.000 0.417 44 L N 0.840 122.208 121.223 0.241 0.000 2.354 44 L HA 0.705 5.045 4.340 0.000 0.000 0.269 44 L C -1.249 175.819 176.870 0.329 0.000 1.005 44 L CA -0.923 54.067 54.840 0.250 0.000 0.819 44 L CB 1.788 43.919 42.059 0.121 0.000 1.311 44 L HN 0.697 nan 8.230 nan 0.000 0.423 45 L N 1.878 123.283 121.223 0.302 0.000 2.362 45 L HA 0.774 5.114 4.340 0.000 0.000 0.275 45 L C -0.505 176.519 176.870 0.256 0.000 0.998 45 L CA 0.275 55.311 54.840 0.327 0.000 0.820 45 L CB 1.832 44.100 42.059 0.348 0.000 1.270 45 L HN 0.672 nan 8.230 nan 0.000 0.415 46 S N 2.260 118.134 115.700 0.290 0.000 2.587 46 S HA 0.423 4.893 4.470 0.000 0.000 0.269 46 S C -0.400 174.309 174.600 0.182 0.000 1.154 46 S CA -0.501 57.821 58.200 0.203 0.000 0.824 46 S CB 1.178 64.509 63.200 0.219 0.000 1.118 46 S HN 0.727 nan 8.310 nan 0.000 0.462 47 D N 0.642 121.040 120.400 -0.004 0.000 2.333 47 D HA 0.079 4.719 4.640 0.000 0.000 0.208 47 D C 0.005 176.297 176.300 -0.014 0.000 0.984 47 D CA 0.732 54.707 54.000 -0.042 0.000 0.873 47 D CB -0.083 40.593 40.800 -0.206 0.000 0.935 47 D HN 0.498 nan 8.370 nan 0.000 0.521 48 H N 1.194 120.338 119.070 0.123 0.000 2.582 48 H HA 0.105 4.661 4.556 0.000 0.000 0.345 48 H C 1.303 176.507 175.328 -0.208 0.000 1.104 48 H CA 0.221 56.261 56.048 -0.013 0.000 1.390 48 H CB 1.136 30.889 29.762 -0.015 0.000 1.461 48 H HN 0.188 nan 8.280 nan 0.000 0.551 49 Q N 0.868 120.437 119.800 -0.385 0.000 2.282 49 Q HA 0.058 4.398 4.340 0.000 0.000 0.206 49 Q C -0.255 175.606 176.000 -0.231 0.000 0.878 49 Q CA 0.313 55.596 55.803 -0.867 0.000 0.944 49 Q CB 0.524 28.619 28.738 -1.071 0.000 1.100 49 Q HN 0.411 nan 8.270 nan 0.000 0.509 50 D N 0.523 120.907 120.400 -0.026 0.000 2.599 50 D HA 0.246 4.886 4.640 0.000 0.000 0.249 50 D C -0.587 175.738 176.300 0.041 0.000 1.313 50 D CA -0.228 53.787 54.000 0.025 0.000 0.815 50 D CB 0.397 41.189 40.800 -0.013 0.000 1.077 50 D HN 0.153 nan 8.370 nan 0.000 0.492 51 L N 0.811 122.042 121.223 0.014 0.000 2.456 51 L HA 0.214 4.554 4.340 0.000 0.000 0.272 51 L C 1.497 178.292 176.870 -0.124 0.000 1.189 51 L CA 0.284 55.017 54.840 -0.179 0.000 0.846 51 L CB 0.884 42.605 42.059 -0.564 0.000 1.111 51 L HN -0.020 nan 8.230 nan 0.000 0.475 52 K N 1.673 122.025 120.400 -0.080 0.000 2.502 52 K HA 0.160 4.480 4.320 0.000 0.000 0.211 52 K C -0.795 175.530 176.600 -0.458 0.000 1.259 52 K CA 0.170 56.334 56.287 -0.206 0.000 0.983 52 K CB 0.983 33.408 32.500 -0.125 0.000 1.054 52 K HN 0.437 nan 8.250 nan 0.000 0.572 53 W N 0.791 122.076 121.300 -0.025 0.000 3.033 53 W HA 0.583 5.243 4.660 0.000 0.000 0.336 53 W C -1.027 175.479 176.519 -0.021 0.000 1.173 53 W CA -0.832 56.535 57.345 0.037 0.000 1.185 53 W CB 1.443 30.980 29.460 0.129 0.000 1.425 53 W HN -0.150 nan 8.180 nan 0.000 0.536 54 A N 2.389 125.366 122.820 0.262 0.000 2.330 54 A HA 0.815 5.135 4.320 0.000 0.000 0.313 54 A C -1.048 176.460 177.584 -0.127 0.000 1.124 54 A CA -0.961 51.086 52.037 0.017 0.000 0.774 54 A CB 1.166 20.277 19.000 0.186 0.000 1.198 54 A HN 0.694 nan 8.150 nan 0.000 0.465 55 R N 2.077 122.278 120.500 -0.498 0.000 2.346 55 R HA 0.686 5.026 4.340 0.000 0.000 0.311 55 R C -1.898 173.854 176.300 -0.912 0.000 0.983 55 R CA -0.235 55.466 56.100 -0.666 0.000 0.880 55 R CB 0.608 30.570 30.300 -0.564 0.000 1.100 55 R HN 0.571 nan 8.270 nan 0.000 0.453 56 F N 4.978 124.768 119.950 -0.266 0.000 2.561 56 F HA 0.402 4.929 4.527 0.000 0.000 0.313 56 F C -2.083 173.617 175.800 -0.167 0.000 1.126 56 F CA -2.509 55.388 58.000 -0.171 0.000 0.918 56 F CB 2.294 41.222 39.000 -0.119 0.000 1.199 56 F HN 0.438 nan 8.300 nan 0.000 0.444 57 P HA 0.101 nan 4.420 nan 0.000 0.271 57 P C -0.697 176.616 177.300 0.021 0.000 1.226 57 P CA -0.341 62.754 63.100 -0.007 0.000 0.765 57 P CB 0.542 32.233 31.700 -0.016 0.000 0.835 58 K N 1.944 122.351 120.400 0.012 0.000 2.561 58 K HA -0.013 4.307 4.320 0.000 0.000 0.280 58 K C 1.430 178.034 176.600 0.007 0.000 0.975 58 K CA 0.360 56.657 56.287 0.016 0.000 1.024 58 K CB 0.073 32.583 32.500 0.017 0.000 0.883 58 K HN 0.435 nan 8.250 nan 0.000 0.496 59 S N 1.966 117.667 115.700 0.001 0.000 2.389 59 S HA -0.205 4.265 4.470 0.000 0.000 0.229 59 S C 0.803 175.402 174.600 -0.002 0.000 1.048 59 S CA 1.997 60.193 58.200 -0.006 0.000 1.117 59 S CB -0.294 62.902 63.200 -0.007 0.000 1.020 59 S HN 0.848 nan 8.310 nan 0.000 0.430 60 D N 1.696 122.097 120.400 0.002 0.000 2.896 60 D HA 0.381 5.021 4.640 0.000 0.000 0.240 60 D C 1.100 177.402 176.300 0.004 0.000 1.193 60 D CA 0.419 54.421 54.000 0.003 0.000 0.983 60 D CB -0.561 40.242 40.800 0.004 0.000 1.074 60 D HN 0.342 nan 8.370 nan 0.000 0.496 61 G N 2.804 111.605 108.800 0.002 0.000 2.629 61 G HA2 -0.475 3.485 3.960 0.000 0.000 0.335 61 G HA3 -0.475 3.485 3.960 0.000 0.000 0.335 61 G C 0.865 175.768 174.900 0.005 0.000 1.347 61 G CA 2.778 47.879 45.100 0.002 0.000 0.979 61 G HN 1.445 nan 8.290 nan 0.000 0.534 62 T N -3.686 110.871 114.554 0.006 0.000 4.242 62 T HA 0.309 4.659 4.350 0.000 0.000 0.327 62 T C 1.689 176.397 174.700 0.013 0.000 0.837 62 T CA 1.812 63.917 62.100 0.009 0.000 1.949 62 T CB -1.856 67.018 68.868 0.010 0.000 1.943 62 T HN 3.223 nan 8.240 nan 0.000 0.863 63 G N -1.257 107.550 108.800 0.012 0.000 2.347 63 G HA2 0.499 4.459 3.960 0.000 0.000 0.477 63 G HA3 0.499 4.459 3.960 0.000 0.000 0.477 63 G C -0.441 174.467 174.900 0.014 0.000 1.349 63 G CA -0.033 45.079 45.100 0.020 0.000 1.000 63 G HN 2.167 nan 8.290 nan 0.000 0.605 64 T N -2.230 112.336 114.554 0.020 0.000 2.910 64 T HA 0.844 5.194 4.350 0.000 0.000 0.287 64 T C -0.284 174.410 174.700 -0.010 0.000 1.050 64 T CA -0.799 61.281 62.100 -0.033 0.000 1.011 64 T CB 1.931 70.727 68.868 -0.121 0.000 1.195 64 T HN 1.036 nan 8.240 nan 0.000 0.540 65 I N 0.983 121.502 120.570 -0.085 0.000 2.545 65 I HA 0.441 4.611 4.170 0.000 0.000 0.292 65 I C -1.489 174.569 176.117 -0.098 0.000 1.040 65 I CA -1.151 60.166 61.300 0.029 0.000 1.068 65 I CB 2.128 40.194 38.000 0.111 0.000 1.251 65 I HN 0.647 nan 8.210 nan 0.000 0.424 66 Y N 3.015 123.426 120.300 0.185 0.000 2.328 66 Y HA 0.439 4.989 4.550 0.000 0.000 0.333 66 Y C 0.149 176.342 175.900 0.489 0.000 0.958 66 Y CA -0.686 57.588 58.100 0.289 0.000 1.167 66 Y CB 2.107 40.611 38.460 0.074 0.000 1.151 66 Y HN 0.396 nan 8.280 nan 0.000 0.470 67 T N 2.911 117.806 114.554 0.568 0.000 2.867 67 T HA 0.256 4.606 4.350 0.000 0.000 0.282 67 T C -0.384 174.456 174.700 0.233 0.000 1.000 67 T CA -0.950 61.387 62.100 0.395 0.000 1.042 67 T CB 1.189 70.242 68.868 0.309 0.000 0.973 67 T HN 0.518 nan 8.240 nan 0.000 0.465 68 E N 2.136 122.312 120.200 -0.039 0.000 2.313 68 E HA 0.380 4.730 4.350 0.000 0.000 0.276 68 E C -0.603 175.874 176.600 -0.204 0.000 1.031 68 E CA -0.385 55.747 56.400 -0.447 0.000 0.857 68 E CB 0.574 29.991 29.700 -0.471 0.000 1.040 68 E HN 0.439 nan 8.360 nan 0.000 0.408 69 L N 2.722 123.793 121.223 -0.252 0.000 2.352 69 L HA 0.423 4.763 4.340 0.000 0.000 0.269 69 L C 0.403 177.279 176.870 0.009 0.000 1.034 69 L CA -0.782 54.035 54.840 -0.038 0.000 0.806 69 L CB 1.243 43.292 42.059 -0.017 0.000 1.244 69 L HN 0.495 nan 8.230 nan 0.000 0.447 70 E N 0.863 121.142 120.200 0.131 0.000 2.250 70 E HA 0.355 4.705 4.350 0.000 0.000 0.265 70 E C -2.358 174.331 176.600 0.149 0.000 1.033 70 E CA -1.890 54.579 56.400 0.114 0.000 0.888 70 E CB 0.884 30.671 29.700 0.146 0.000 1.151 70 E HN 0.318 nan 8.360 nan 0.000 0.412 71 P HA 0.009 nan 4.420 nan 0.000 0.266 71 P C -2.350 174.928 177.300 -0.038 0.000 1.195 71 P CA -0.568 62.564 63.100 0.053 0.000 0.768 71 P CB -0.062 31.659 31.700 0.035 0.000 0.838 72 P HA 0.136 nan 4.420 nan 0.000 0.276 72 P C -0.919 176.282 177.300 -0.164 0.000 1.252 72 P CA -0.183 62.608 63.100 -0.516 0.000 0.802 72 P CB 0.796 31.803 31.700 -1.155 0.000 1.035 73 C N 1.305 120.524 119.300 -0.135 0.000 2.329 73 C HA 0.500 4.960 4.460 0.000 0.000 0.329 73 C C 0.789 175.787 174.990 0.014 0.000 1.275 73 C CA -0.406 58.607 59.018 -0.009 0.000 1.726 73 C CB 0.100 27.846 27.740 0.010 0.000 2.291 73 C HN 0.594 nan 8.230 nan 0.000 0.514 74 R N 2.539 123.018 120.500 -0.035 0.000 2.407 74 R HA 0.727 5.067 4.340 0.000 0.000 0.303 74 R C -1.180 175.042 176.300 -0.130 0.000 0.981 74 R CA -0.193 55.718 56.100 -0.316 0.000 0.905 74 R CB 0.742 30.848 30.300 -0.323 0.000 1.099 74 R HN 0.760 nan 8.270 nan 0.000 0.459 75 F N 0.987 120.751 119.950 -0.310 0.000 2.645 75 F HA 0.540 5.067 4.527 0.000 0.000 0.310 75 F C -1.579 174.114 175.800 -0.179 0.000 1.102 75 F CA -1.249 56.636 58.000 -0.191 0.000 0.952 75 F CB 0.816 39.731 39.000 -0.141 0.000 1.326 75 F HN 0.078 nan 8.300 nan 0.000 0.456 76 V N 0.863 120.792 119.914 0.024 0.000 2.837 76 V HA 0.848 4.968 4.120 0.000 0.000 0.310 76 V C -0.272 175.896 176.094 0.123 0.000 1.059 76 V CA -0.404 61.873 62.300 -0.038 0.000 1.004 76 V CB 1.520 33.328 31.823 -0.024 0.000 1.045 76 V HN 1.009 nan 8.190 nan 0.000 0.465 77 T N 0.871 115.455 114.554 0.051 0.000 2.868 77 T HA 0.355 4.706 4.350 0.000 0.000 0.306 77 T C -1.255 173.467 174.700 0.036 0.000 1.224 77 T CA -0.670 61.489 62.100 0.099 0.000 1.012 77 T CB 1.965 70.927 68.868 0.157 0.000 1.221 77 T HN 0.694 nan 8.240 nan 0.000 0.499 78 D N 1.003 121.425 120.400 0.036 0.000 2.229 78 D HA 0.672 5.312 4.640 0.000 0.000 0.249 78 D C -0.511 175.800 176.300 0.017 0.000 1.027 78 D CA -0.010 54.001 54.000 0.018 0.000 0.923 78 D CB 1.980 42.789 40.800 0.015 0.000 1.174 78 D HN 0.364 nan 8.370 nan 0.000 0.443 79 T N 0.496 115.055 114.554 0.009 0.000 2.853 79 T HA 0.243 4.593 4.350 0.000 0.000 0.311 79 T C -1.839 172.863 174.700 0.004 0.000 1.307 79 T CA -0.908 61.197 62.100 0.008 0.000 1.019 79 T CB 2.112 70.981 68.868 0.003 0.000 1.264 79 T HN 0.138 nan 8.240 nan 0.000 0.497 80 P HA -0.101 nan 4.420 nan 0.000 0.216 80 P C 0.738 178.038 177.300 0.001 0.000 1.150 80 P CA 1.295 64.397 63.100 0.004 0.000 0.843 80 P CB 0.245 31.948 31.700 0.004 0.000 0.787 81 K N -0.654 119.746 120.400 -0.001 0.000 2.525 81 K HA 0.264 4.584 4.320 0.000 0.000 0.192 81 K C 1.182 177.779 176.600 -0.005 0.000 1.029 81 K CA 0.460 56.745 56.287 -0.003 0.000 1.029 81 K CB -0.026 32.472 32.500 -0.005 0.000 0.814 81 K HN 0.265 nan 8.250 nan 0.000 0.503 82 G N 1.291 110.088 108.800 -0.005 0.000 2.409 82 G HA2 -0.140 3.820 3.960 0.000 0.000 0.421 82 G HA3 -0.140 3.820 3.960 0.000 0.000 0.421 82 G C -2.992 171.902 174.900 -0.011 0.000 1.259 82 G CA -1.348 43.748 45.100 -0.007 0.000 1.011 82 G HN -0.156 nan 8.290 nan 0.000 0.497 83 P HA 0.373 nan 4.420 nan 0.000 0.266 83 P C -0.472 176.805 177.300 -0.038 0.000 1.195 83 P CA 0.453 63.539 63.100 -0.022 0.000 0.768 83 P CB 0.671 32.357 31.700 -0.024 0.000 0.838 84 K N 1.897 122.264 120.400 -0.056 0.000 2.553 84 K HA 0.381 4.701 4.320 0.000 0.000 0.250 84 K C -1.537 174.961 176.600 -0.170 0.000 0.953 84 K CA -0.738 55.496 56.287 -0.088 0.000 0.800 84 K CB 1.474 33.934 32.500 -0.065 0.000 1.243 84 K HN 0.065 nan 8.250 nan 0.000 0.435 85 V N 4.521 124.308 119.914 -0.212 0.000 2.432 85 V HA 0.256 4.376 4.120 0.000 0.000 0.271 85 V C -0.139 175.637 176.094 -0.530 0.000 1.046 85 V CA -0.202 61.872 62.300 -0.377 0.000 0.945 85 V CB 1.018 32.661 31.823 -0.300 0.000 0.992 85 V HN 0.682 nan 8.190 nan 0.000 0.471 86 K N 3.662 123.504 120.400 -0.930 0.000 2.306 86 K HA 0.678 4.998 4.320 0.000 0.000 0.236 86 K C -1.465 174.448 176.600 -1.145 0.000 1.013 86 K CA -0.599 55.139 56.287 -0.916 0.000 0.857 86 K CB 1.742 33.693 32.500 -0.915 0.000 1.214 86 K HN 0.488 nan 8.250 nan 0.000 0.449 87 Y N 0.760 120.872 120.300 -0.313 0.000 2.350 87 Y HA 0.462 5.012 4.550 0.000 0.000 0.338 87 Y C -0.976 174.939 175.900 0.025 0.000 0.961 87 Y CA -1.031 56.966 58.100 -0.172 0.000 1.100 87 Y CB 1.556 39.941 38.460 -0.125 0.000 1.179 87 Y HN 0.252 nan 8.280 nan 0.000 0.454 88 L N 4.748 126.042 121.223 0.118 0.000 2.296 88 L HA 0.545 4.885 4.340 0.000 0.000 0.286 88 L C -1.899 174.818 176.870 -0.257 0.000 1.023 88 L CA -0.957 53.901 54.840 0.030 0.000 0.812 88 L CB 0.285 42.292 42.059 -0.086 0.000 1.223 88 L HN 0.456 nan 8.230 nan 0.000 0.421 89 Y N 5.335 125.558 120.300 -0.128 0.000 2.345 89 Y HA 0.462 5.012 4.550 0.000 0.000 0.331 89 Y C -0.491 175.334 175.900 -0.124 0.000 0.959 89 Y CA -0.498 57.545 58.100 -0.095 0.000 1.204 89 Y CB 0.920 39.392 38.460 0.019 0.000 1.135 89 Y HN 0.426 nan 8.280 nan 0.000 0.477 90 F N 4.104 124.156 119.950 0.170 0.000 2.389 90 F HA 0.385 4.912 4.527 0.000 0.000 0.337 90 F C 0.983 176.846 175.800 0.105 0.000 1.112 90 F CA -1.126 56.935 58.000 0.102 0.000 1.192 90 F CB 0.716 39.746 39.000 0.050 0.000 1.185 90 F HN 0.376 nan 8.300 nan 0.000 0.552 91 I N 0.046 120.779 120.570 0.271 0.000 2.938 91 I HA 0.174 4.344 4.170 0.000 0.000 0.285 91 I C 0.244 176.451 176.117 0.151 0.000 1.182 91 I CA -0.866 60.536 61.300 0.170 0.000 1.388 91 I CB 0.510 38.589 38.000 0.131 0.000 1.390 91 I HN 0.556 nan 8.210 nan 0.000 0.600 92 K N 3.362 123.817 120.400 0.092 0.000 2.484 92 K HA 0.139 4.459 4.320 0.000 0.000 0.280 92 K C 1.021 177.669 176.600 0.079 0.000 1.013 92 K CA 1.082 57.409 56.287 0.066 0.000 1.029 92 K CB 0.026 32.536 32.500 0.017 0.000 0.902 92 K HN 1.087 nan 8.250 nan 0.000 0.481 93 G N 3.043 111.879 108.800 0.061 0.000 2.162 93 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 93 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 93 G C -0.094 174.836 174.900 0.050 0.000 0.976 93 G CA 0.185 45.315 45.100 0.049 0.000 0.655 93 G HN 0.580 nan 8.290 nan 0.000 0.533 94 L N 1.944 123.199 121.223 0.054 0.000 2.499 94 L HA 0.436 4.776 4.340 0.000 0.000 0.273 94 L C 0.869 177.705 176.870 -0.057 0.000 1.195 94 L CA -0.122 54.738 54.840 0.032 0.000 0.882 94 L CB 0.235 42.301 42.059 0.011 0.000 1.133 94 L HN 0.542 nan 8.230 nan 0.000 0.483 95 N N 2.827 121.509 118.700 -0.030 0.000 2.399 95 N HA 0.046 4.786 4.740 0.000 0.000 0.250 95 N C 0.442 175.872 175.510 -0.132 0.000 1.272 95 N CA -0.191 52.820 53.050 -0.064 0.000 0.928 95 N CB 0.136 38.606 38.487 -0.028 0.000 1.158 95 N HN 0.527 nan 8.380 nan 0.000 0.463 96 N N -0.240 118.383 118.700 -0.127 0.000 2.309 96 N HA -0.100 4.640 4.740 0.000 0.000 0.182 96 N C 1.310 176.745 175.510 -0.125 0.000 1.018 96 N CA 0.423 53.379 53.050 -0.157 0.000 0.876 96 N CB -0.396 38.022 38.487 -0.114 0.000 0.972 96 N HN 0.488 nan 8.380 nan 0.000 0.434 97 L N 1.961 123.137 121.223 -0.078 0.000 1.989 97 L HA -0.102 4.238 4.340 0.000 0.000 0.211 97 L C 1.645 178.484 176.870 -0.051 0.000 1.071 97 L CA 1.605 56.414 54.840 -0.051 0.000 0.749 97 L CB -0.692 41.351 42.059 -0.026 0.000 0.890 97 L HN 0.109 nan 8.230 nan 0.000 0.431 98 N N -0.526 118.148 118.700 -0.044 0.000 2.309 98 N HA -0.140 4.600 4.740 0.000 0.000 0.182 98 N C 1.912 177.373 175.510 -0.082 0.000 1.018 98 N CA 0.940 53.977 53.050 -0.023 0.000 0.876 98 N CB -0.144 38.369 38.487 0.044 0.000 0.972 98 N HN 0.402 nan 8.380 nan 0.000 0.434 99 R N 0.088 120.456 120.500 -0.219 0.000 2.073 99 R HA 0.024 4.364 4.340 0.000 0.000 0.229 99 R C 2.377 178.624 176.300 -0.090 0.000 1.120 99 R CA 1.199 57.088 56.100 -0.352 0.000 0.967 99 R CB -0.539 29.313 30.300 -0.747 0.000 0.862 99 R HN 0.168 nan 8.270 nan 0.000 0.436 100 G N 0.874 109.617 108.800 -0.095 0.000 2.440 100 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 100 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 100 G C 1.434 176.306 174.900 -0.047 0.000 1.154 100 G CA 0.754 45.820 45.100 -0.057 0.000 0.767 100 G HN 0.142 nan 8.290 nan 0.000 0.552 101 M N -0.022 119.553 119.600 -0.043 0.000 2.065 101 M HA -0.084 4.396 4.480 0.000 0.000 0.259 101 M C 2.711 178.966 176.300 -0.075 0.000 1.069 101 M CA 1.086 56.361 55.300 -0.042 0.000 1.110 101 M CB -0.580 32.008 32.600 -0.020 0.000 1.328 101 M HN 0.099 nan 8.290 nan 0.000 0.405 102 V N 1.099 120.971 119.914 -0.070 0.000 2.324 102 V HA -0.285 3.835 4.120 0.000 0.000 0.250 102 V C 2.365 178.311 176.094 -0.247 0.000 1.060 102 V CA 1.815 63.999 62.300 -0.193 0.000 1.042 102 V CB -0.689 31.127 31.823 -0.012 0.000 0.650 102 V HN 0.442 nan 8.190 nan 0.000 0.450 103 L N -0.185 120.970 121.223 -0.114 0.000 1.989 103 L HA -0.231 4.109 4.340 0.000 0.000 0.211 103 L C 2.676 179.463 176.870 -0.138 0.000 1.071 103 L CA 2.144 56.904 54.840 -0.134 0.000 0.749 103 L CB -0.625 41.392 42.059 -0.071 0.000 0.890 103 L HN 0.395 nan 8.230 nan 0.000 0.431 104 E N -0.268 119.872 120.200 -0.100 0.000 2.077 104 E HA -0.230 4.120 4.350 0.000 0.000 0.193 104 E C 2.271 178.825 176.600 -0.076 0.000 0.989 104 E CA 1.732 58.086 56.400 -0.076 0.000 0.800 104 E CB -0.228 29.440 29.700 -0.054 0.000 0.746 104 E HN 0.243 nan 8.360 nan 0.000 0.452 105 S N -1.047 114.595 115.700 -0.097 0.000 2.402 105 S HA -0.081 4.389 4.470 0.000 0.000 0.229 105 S C 1.761 176.329 174.600 -0.053 0.000 1.021 105 S CA 1.002 59.165 58.200 -0.062 0.000 0.974 105 S CB -0.342 62.817 63.200 -0.069 0.000 0.800 105 S HN 0.361 nan 8.310 nan 0.000 0.484 106 L N 1.416 122.539 121.223 -0.168 0.000 2.217 106 L HA 0.311 4.651 4.340 0.000 0.000 0.211 106 L C 2.314 179.143 176.870 -0.069 0.000 1.107 106 L CA 1.527 56.290 54.840 -0.129 0.000 0.783 106 L CB -0.801 41.092 42.059 -0.276 0.000 0.919 106 L HN 0.326 nan 8.230 nan 0.000 0.442 107 A N -0.836 121.935 122.820 -0.082 0.000 2.119 107 A HA 0.546 4.866 4.320 0.000 0.000 0.217 107 A C 1.032 178.601 177.584 -0.025 0.000 1.153 107 A CA 0.741 52.743 52.037 -0.059 0.000 0.692 107 A CB -0.525 18.436 19.000 -0.065 0.000 0.799 107 A HN 0.449 nan 8.150 nan 0.000 0.458 108 A N -1.077 121.737 122.820 -0.011 0.000 2.500 108 A HA 0.529 4.850 4.320 0.000 0.000 0.288 108 A C -0.255 177.338 177.584 0.015 0.000 1.045 108 A CA -0.408 51.630 52.037 0.002 0.000 0.830 108 A CB -0.015 18.982 19.000 -0.006 0.000 1.337 108 A HN 0.079 nan 8.150 nan 0.000 0.400 109 T N 1.569 116.137 114.554 0.023 0.000 2.888 109 T HA 0.441 4.791 4.350 0.000 0.000 0.301 109 T C -0.098 174.610 174.700 0.012 0.000 1.001 109 T CA 0.289 62.405 62.100 0.026 0.000 1.147 109 T CB 0.509 69.391 68.868 0.024 0.000 0.931 109 T HN 0.796 nan 8.240 nan 0.000 0.541 110 V N 4.649 124.569 119.914 0.009 0.000 2.612 110 V HA 0.326 4.446 4.120 0.000 0.000 0.301 110 V C 0.041 176.131 176.094 -0.007 0.000 1.059 110 V CA -1.018 61.282 62.300 0.000 0.000 0.886 110 V CB 2.023 33.846 31.823 -0.001 0.000 1.007 110 V HN 0.788 nan 8.190 nan 0.000 0.426 111 R N 4.151 124.644 120.500 -0.012 0.000 2.543 111 R HA 0.399 4.739 4.340 0.000 0.000 0.277 111 R C 0.637 176.926 176.300 -0.019 0.000 1.074 111 R CA -0.311 55.777 56.100 -0.020 0.000 1.076 111 R CB 0.904 31.191 30.300 -0.023 0.000 0.993 111 R HN 0.629 nan 8.270 nan 0.000 0.459 112 L N 1.615 122.823 121.223 -0.025 0.000 2.529 112 L HA 0.011 4.351 4.340 0.000 0.000 0.223 112 L C 0.637 177.497 176.870 -0.016 0.000 1.113 112 L CA 0.533 55.360 54.840 -0.021 0.000 0.861 112 L CB -0.098 41.945 42.059 -0.026 0.000 1.012 112 L HN 0.651 nan 8.230 nan 0.000 0.461 113 Q N -1.801 117.986 119.800 -0.020 0.000 2.451 113 Q HA 0.325 4.665 4.340 0.000 0.000 0.281 113 Q C 0.085 176.076 176.000 -0.014 0.000 1.099 113 Q CA -0.898 54.897 55.803 -0.015 0.000 0.806 113 Q CB 1.757 30.485 28.738 -0.017 0.000 1.419 113 Q HN -0.227 nan 8.270 nan 0.000 0.427 114 L N 0.085 121.305 121.223 -0.005 0.000 2.209 114 L HA 0.174 4.514 4.340 0.000 0.000 0.207 114 L C 0.919 177.793 176.870 0.006 0.000 1.094 114 L CA 1.232 56.072 54.840 0.001 0.000 0.790 114 L CB -1.142 40.921 42.059 0.006 0.000 0.932 114 L HN 0.778 nan 8.230 nan 0.000 0.447 115 E N -0.491 119.716 120.200 0.011 0.000 2.605 115 E HA -0.007 4.343 4.350 0.000 0.000 0.255 115 E C -0.002 176.618 176.600 0.033 0.000 1.369 115 E CA -0.322 56.099 56.400 0.035 0.000 1.017 115 E CB 0.303 30.033 29.700 0.050 0.000 1.086 115 E HN 0.204 nan 8.360 nan 0.000 0.605 116 H N 0.000 119.075 119.070 0.008 0.000 2.539 116 H HA 0.000 4.556 4.556 0.000 0.000 0.296 116 H CA 0.000 56.053 56.048 0.008 0.000 1.023 116 H CB 0.000 29.767 29.762 0.008 0.000 1.292 116 H HN 0.000 nan 8.280 nan 0.000 0.496