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 1gqm_1_B DATA FIRST_RESID 1 DATA SEQUENCE TKLEEHLEGI VNIFHQYSVR KGHFDTLSKG ELKQLLTKEL ANTIKNIKDK DATA SEQUENCE AVIDEIFQGL DANQDEQVDF QEFISLVAIA LKAAHYHT 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.690 174.700 -0.017 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 1 T CB 0.000 68.876 68.868 0.012 0.000 0.612 2 K N -0.291 120.104 120.400 -0.010 0.000 2.002 2 K HA -0.045 4.280 4.320 0.007 0.000 0.209 2 K C 2.096 178.703 176.600 0.012 0.000 1.048 2 K CA 1.638 57.901 56.287 -0.039 0.000 0.930 2 K CB -0.420 32.096 32.500 0.026 0.000 0.714 2 K HN 0.459 nan 8.250 nan 0.000 0.438 3 L N 2.047 123.330 121.223 0.099 0.000 2.042 3 L HA -0.218 4.126 4.340 0.007 0.000 0.210 3 L C 1.882 178.815 176.870 0.105 0.000 1.076 3 L CA 1.860 56.793 54.840 0.153 0.000 0.749 3 L CB -0.372 41.747 42.059 0.100 0.000 0.893 3 L HN 0.157 nan 8.230 nan 0.000 0.432 4 E N -0.555 119.674 120.200 0.048 0.000 2.085 4 E HA -0.241 4.113 4.350 0.007 0.000 0.194 4 E C 2.045 178.654 176.600 0.014 0.000 0.994 4 E CA 1.691 58.110 56.400 0.032 0.000 0.801 4 E CB -0.067 29.643 29.700 0.017 0.000 0.743 4 E HN 0.649 nan 8.360 nan 0.000 0.453 5 E N -0.354 119.820 120.200 -0.043 0.000 2.072 5 E HA -0.185 4.169 4.350 0.007 0.000 0.191 5 E C 2.075 178.627 176.600 -0.082 0.000 0.985 5 E CA 0.902 57.244 56.400 -0.097 0.000 0.801 5 E CB -0.157 29.440 29.700 -0.171 0.000 0.750 5 E HN 0.432 nan 8.360 nan 0.000 0.452 6 H N 0.819 119.911 119.070 0.035 0.000 2.353 6 H HA -0.082 4.478 4.556 0.006 0.000 0.300 6 H C 2.396 177.758 175.328 0.057 0.000 1.090 6 H CA 1.019 57.093 56.048 0.044 0.000 1.327 6 H CB -0.223 29.562 29.762 0.038 0.000 1.383 6 H HN 0.158 nan 8.280 nan 0.000 0.508 7 L N 0.459 121.784 121.223 0.170 0.000 2.046 7 L HA -0.163 4.182 4.340 0.007 0.000 0.208 7 L C 2.619 179.559 176.870 0.116 0.000 1.077 7 L CA 1.319 56.240 54.840 0.135 0.000 0.747 7 L CB -0.452 41.671 42.059 0.106 0.000 0.896 7 L HN 0.254 nan 8.230 nan 0.000 0.432 8 E N 0.350 120.596 120.200 0.076 0.000 2.160 8 E HA -0.192 4.163 4.350 0.007 0.000 0.195 8 E C 2.180 178.821 176.600 0.068 0.000 0.991 8 E CA 1.058 57.490 56.400 0.053 0.000 0.810 8 E CB -0.128 29.587 29.700 0.026 0.000 0.742 8 E HN 0.483 nan 8.360 nan 0.000 0.466 9 G N 1.290 110.140 108.800 0.084 0.000 2.446 9 G HA2 -0.270 3.694 3.960 0.007 0.000 0.217 9 G HA3 -0.270 3.694 3.960 0.007 0.000 0.217 9 G C 1.564 176.552 174.900 0.146 0.000 1.168 9 G CA 1.001 46.164 45.100 0.105 0.000 0.771 9 G HN 0.257 nan 8.290 nan 0.000 0.551 10 I N 0.307 120.989 120.570 0.187 0.000 2.315 10 I HA -0.134 4.040 4.170 0.007 0.000 0.248 10 I C 2.757 179.059 176.117 0.308 0.000 1.117 10 I CA 0.352 61.814 61.300 0.270 0.000 1.404 10 I CB -0.169 37.994 38.000 0.272 0.000 1.071 10 I HN 0.036 nan 8.210 nan 0.000 0.419 11 V N 1.145 121.174 119.914 0.192 0.000 2.295 11 V HA -0.266 3.858 4.120 0.007 0.000 0.246 11 V C 2.166 178.202 176.094 -0.097 0.000 1.049 11 V CA 1.875 64.175 62.300 0.002 0.000 1.024 11 V CB -0.823 30.908 31.823 -0.152 0.000 0.648 11 V HN 0.446 nan 8.190 nan 0.000 0.447 12 N N 0.218 118.927 118.700 0.014 0.000 2.104 12 N HA -0.104 4.640 4.740 0.007 0.000 0.190 12 N C 1.753 177.302 175.510 0.064 0.000 1.024 12 N CA 1.542 54.622 53.050 0.050 0.000 0.853 12 N CB -0.371 38.151 38.487 0.059 0.000 1.008 12 N HN 0.433 nan 8.380 nan 0.000 0.424 13 I N 0.022 120.664 120.570 0.120 0.000 2.286 13 I HA -0.266 3.909 4.170 0.007 0.000 0.248 13 I C 2.075 178.299 176.117 0.178 0.000 1.115 13 I CA 0.807 62.205 61.300 0.164 0.000 1.392 13 I CB -0.253 37.903 38.000 0.258 0.000 1.065 13 I HN 0.029 nan 8.210 nan 0.000 0.418 14 F N 1.462 121.394 119.950 -0.030 0.000 2.102 14 F HA -0.269 4.264 4.527 0.011 0.000 0.298 14 F C 2.471 178.211 175.800 -0.100 0.000 1.105 14 F CA 1.947 59.805 58.000 -0.237 0.000 1.239 14 F CB -0.470 38.257 39.000 -0.456 0.000 0.991 14 F HN 0.094 nan 8.300 nan 0.000 0.474 15 H N -0.943 118.178 119.070 0.085 0.000 2.389 15 H HA -0.157 4.402 4.556 0.005 0.000 0.299 15 H C 2.220 177.423 175.328 -0.208 0.000 1.081 15 H CA 0.995 57.003 56.048 -0.066 0.000 1.345 15 H CB -0.243 29.528 29.762 0.014 0.000 1.393 15 H HN 0.406 nan 8.280 nan 0.000 0.520 16 Q N 0.365 120.119 119.800 -0.077 0.000 2.217 16 Q HA -0.231 4.113 4.340 0.007 0.000 0.209 16 Q C 0.830 176.536 176.000 -0.491 0.000 0.988 16 Q CA 1.737 57.358 55.803 -0.303 0.000 0.878 16 Q CB 0.073 28.579 28.738 -0.385 0.000 0.909 16 Q HN 0.616 nan 8.270 nan 0.000 0.424 17 Y N -1.404 118.782 120.300 -0.189 0.000 2.507 17 Y HA 0.101 4.655 4.550 0.006 0.000 0.263 17 Y C 2.483 178.236 175.900 -0.245 0.000 1.093 17 Y CA 0.561 58.542 58.100 -0.199 0.000 1.285 17 Y CB 0.418 38.768 38.460 -0.183 0.000 1.115 17 Y HN 0.213 nan 8.280 nan 0.000 0.533 18 S N -0.533 115.026 115.700 -0.235 0.000 2.489 18 S HA -0.075 4.399 4.470 0.007 0.000 0.228 18 S C 1.641 176.194 174.600 -0.079 0.000 0.995 18 S CA 0.832 58.908 58.200 -0.207 0.000 0.934 18 S CB -0.990 62.000 63.200 -0.350 0.000 0.771 18 S HN 0.237 nan 8.310 nan 0.000 0.522 19 V N -0.245 119.553 119.914 -0.192 0.000 3.129 19 V HA 0.157 4.282 4.120 0.007 0.000 0.259 19 V C 2.395 178.368 176.094 -0.202 0.000 1.116 19 V CA 0.431 62.505 62.300 -0.377 0.000 1.127 19 V CB -1.051 30.365 31.823 -0.677 0.000 0.742 19 V HN 0.312 nan 8.190 nan 0.000 0.474 20 R N 1.704 122.141 120.500 -0.106 0.000 2.091 20 R HA -0.029 4.316 4.340 0.007 0.000 0.238 20 R C 1.241 177.556 176.300 0.025 0.000 1.136 20 R CA 1.654 57.725 56.100 -0.049 0.000 0.959 20 R CB -0.110 30.182 30.300 -0.013 0.000 0.856 20 R HN 0.636 nan 8.270 nan 0.000 0.437 21 K N -0.807 119.634 120.400 0.068 0.000 2.512 21 K HA 0.315 4.639 4.320 0.007 0.000 0.263 21 K C -0.105 176.577 176.600 0.136 0.000 0.966 21 K CA 0.013 56.358 56.287 0.096 0.000 0.851 21 K CB 1.945 34.479 32.500 0.057 0.000 1.395 21 K HN 0.133 nan 8.250 nan 0.000 0.440 22 G N 1.724 110.594 108.800 0.117 0.000 2.581 22 G HA2 -0.366 3.598 3.960 0.007 0.000 0.291 22 G HA3 -0.366 3.598 3.960 0.007 0.000 0.291 22 G C -0.415 174.572 174.900 0.145 0.000 1.277 22 G CA 0.663 45.832 45.100 0.115 0.000 0.959 22 G HN 1.059 nan 8.290 nan 0.000 0.554 23 H N 0.250 119.365 119.070 0.074 0.000 2.972 23 H HA 0.278 4.837 4.556 0.006 0.000 0.343 23 H C 1.336 176.794 175.328 0.217 0.000 1.054 23 H CA 0.578 56.668 56.048 0.070 0.000 1.412 23 H CB 0.012 29.820 29.762 0.076 0.000 1.385 23 H HN 0.333 nan 8.280 nan 0.000 0.600 24 F N 1.592 121.232 119.950 -0.516 0.000 2.456 24 F HA -0.082 4.448 4.527 0.006 0.000 0.298 24 F C 2.137 177.885 175.800 -0.085 0.000 1.104 24 F CA 1.036 58.877 58.000 -0.264 0.000 1.435 24 F CB -0.097 38.733 39.000 -0.282 0.000 1.078 24 F HN 0.697 nan 8.300 nan 0.000 0.546 25 D N -0.012 120.543 120.400 0.258 0.000 2.349 25 D HA 0.010 4.654 4.640 0.007 0.000 0.214 25 D C 0.004 176.699 176.300 0.657 0.000 1.063 25 D CA 0.415 54.734 54.000 0.531 0.000 0.847 25 D CB 0.617 41.727 40.800 0.516 0.000 0.933 25 D HN 0.275 nan 8.370 nan 0.000 0.513 26 T N -2.197 112.677 114.554 0.534 0.000 2.906 26 T HA 0.552 4.906 4.350 0.007 0.000 0.295 26 T C -0.267 174.553 174.700 0.200 0.000 1.075 26 T CA -0.846 61.496 62.100 0.403 0.000 1.005 26 T CB 2.007 71.058 68.868 0.304 0.000 1.136 26 T HN -0.097 nan 8.240 nan 0.000 0.498 27 L N 2.817 124.131 121.223 0.152 0.000 2.289 27 L HA 0.542 4.886 4.340 0.007 0.000 0.285 27 L C 0.958 177.938 176.870 0.183 0.000 1.049 27 L CA -0.710 54.175 54.840 0.076 0.000 0.804 27 L CB 1.561 43.660 42.059 0.068 0.000 1.195 27 L HN 1.007 nan 8.230 nan 0.000 0.428 28 S N 2.144 117.917 115.700 0.123 0.000 2.707 28 S HA 0.279 4.754 4.470 0.007 0.000 0.276 28 S C 0.900 175.489 174.600 -0.018 0.000 1.179 28 S CA -0.782 57.481 58.200 0.105 0.000 0.992 28 S CB 1.678 64.905 63.200 0.045 0.000 1.030 28 S HN 0.626 nan 8.310 nan 0.000 0.554 29 K N 0.648 120.849 120.400 -0.332 0.000 2.044 29 K HA -0.138 4.186 4.320 0.007 0.000 0.210 29 K C 2.142 178.574 176.600 -0.281 0.000 1.049 29 K CA 1.719 57.582 56.287 -0.707 0.000 0.927 29 K CB -1.314 30.568 32.500 -1.030 0.000 0.713 29 K HN 0.825 nan 8.250 nan 0.000 0.443 30 G N 1.366 110.058 108.800 -0.181 0.000 2.545 30 G HA2 -0.311 3.654 3.960 0.007 0.000 0.217 30 G HA3 -0.311 3.654 3.960 0.007 0.000 0.217 30 G C 1.198 176.064 174.900 -0.056 0.000 1.218 30 G CA 1.287 46.330 45.100 -0.096 0.000 0.787 30 G HN 0.489 nan 8.290 nan 0.000 0.571 31 E N -0.080 120.106 120.200 -0.023 0.000 2.130 31 E HA -0.164 4.190 4.350 0.007 0.000 0.196 31 E C 2.431 179.002 176.600 -0.047 0.000 0.998 31 E CA 0.949 57.350 56.400 0.002 0.000 0.806 31 E CB -0.214 29.497 29.700 0.018 0.000 0.738 31 E HN 0.358 nan 8.360 nan 0.000 0.459 32 L N 1.634 122.846 121.223 -0.018 0.000 2.027 32 L HA -0.191 4.153 4.340 0.007 0.000 0.206 32 L C 2.404 179.241 176.870 -0.055 0.000 1.074 32 L CA 1.861 56.705 54.840 0.006 0.000 0.745 32 L CB -0.272 41.889 42.059 0.170 0.000 0.898 32 L HN -0.066 nan 8.230 nan 0.000 0.433 33 K N -1.340 119.023 120.400 -0.062 0.000 2.103 33 K HA -0.237 4.087 4.320 0.007 0.000 0.207 33 K C 2.051 178.591 176.600 -0.099 0.000 1.048 33 K CA 1.595 57.843 56.287 -0.065 0.000 0.930 33 K CB -0.138 32.323 32.500 -0.065 0.000 0.716 33 K HN 0.355 nan 8.250 nan 0.000 0.444 34 Q N 0.795 120.519 119.800 -0.126 0.000 2.079 34 Q HA -0.146 4.198 4.340 0.007 0.000 0.200 34 Q C 2.266 178.025 176.000 -0.403 0.000 0.974 34 Q CA 1.449 57.160 55.803 -0.154 0.000 0.840 34 Q CB -0.360 28.362 28.738 -0.027 0.000 0.898 34 Q HN 0.463 nan 8.270 nan 0.000 0.430 35 L N 0.211 121.021 121.223 -0.689 0.000 2.017 35 L HA -0.185 4.159 4.340 0.007 0.000 0.208 35 L C 2.245 178.901 176.870 -0.358 0.000 1.073 35 L CA 1.070 55.334 54.840 -0.960 0.000 0.745 35 L CB -0.264 41.390 42.059 -0.674 0.000 0.894 35 L HN 0.165 nan 8.230 nan 0.000 0.432 36 L N -0.613 120.503 121.223 -0.179 0.000 1.994 36 L HA -0.207 4.137 4.340 0.007 0.000 0.208 36 L C 2.754 179.589 176.870 -0.058 0.000 1.071 36 L CA 2.045 56.847 54.840 -0.064 0.000 0.745 36 L CB -1.070 40.980 42.059 -0.016 0.000 0.892 36 L HN 0.498 nan 8.230 nan 0.000 0.431 37 T N -3.157 111.358 114.554 -0.065 0.000 2.915 37 T HA -0.214 4.140 4.350 0.007 0.000 0.269 37 T C 1.826 176.511 174.700 -0.024 0.000 1.071 37 T CA 1.079 63.159 62.100 -0.033 0.000 1.132 37 T CB -0.079 68.774 68.868 -0.025 0.000 0.878 37 T HN 0.187 nan 8.240 nan 0.000 0.479 38 K N 0.199 120.572 120.400 -0.045 0.000 2.323 38 K HA 0.115 4.440 4.320 0.007 0.000 0.197 38 K C 1.870 178.489 176.600 0.032 0.000 1.043 38 K CA 0.414 56.708 56.287 0.013 0.000 0.997 38 K CB 0.388 32.933 32.500 0.075 0.000 0.807 38 K HN 0.315 nan 8.250 nan 0.000 0.497 39 E N -0.284 119.916 120.200 0.000 0.000 2.465 39 E HA 0.034 4.388 4.350 0.007 0.000 0.209 39 E C 0.185 176.806 176.600 0.036 0.000 0.951 39 E CA 0.188 56.618 56.400 0.049 0.000 0.997 39 E CB 0.824 30.584 29.700 0.100 0.000 1.025 39 E HN 0.081 nan 8.360 nan 0.000 0.500 40 L N 0.340 121.573 121.223 0.016 0.000 3.066 40 L HA 0.333 4.677 4.340 0.007 0.000 0.265 40 L C 1.546 178.425 176.870 0.014 0.000 1.232 40 L CA -0.083 54.767 54.840 0.016 0.000 1.031 40 L CB 0.017 42.085 42.059 0.015 0.000 1.379 40 L HN -0.066 nan 8.230 nan 0.000 0.563 41 A N 0.202 123.030 122.820 0.014 0.000 2.024 41 A HA -0.139 4.185 4.320 0.007 0.000 0.220 41 A C 1.417 179.014 177.584 0.022 0.000 1.164 41 A CA 1.536 53.582 52.037 0.016 0.000 0.643 41 A CB -0.339 18.670 19.000 0.015 0.000 0.806 41 A HN 0.578 nan 8.150 nan 0.000 0.451 42 N N -1.001 117.710 118.700 0.018 0.000 2.321 42 N HA 0.084 4.829 4.740 0.007 0.000 0.242 42 N C 0.071 175.602 175.510 0.035 0.000 1.141 42 N CA 0.560 53.626 53.050 0.026 0.000 0.864 42 N CB 0.819 39.308 38.487 0.003 0.000 1.100 42 N HN 0.348 nan 8.380 nan 0.000 0.510 43 T N -0.196 114.380 114.554 0.036 0.000 3.075 43 T HA 0.342 4.696 4.350 0.007 0.000 0.251 43 T C 0.668 175.399 174.700 0.052 0.000 0.979 43 T CA 0.286 62.413 62.100 0.046 0.000 1.033 43 T CB 1.075 69.956 68.868 0.020 0.000 1.104 43 T HN 0.038 nan 8.240 nan 0.000 0.473 44 I N 2.577 123.168 120.570 0.035 0.000 2.389 44 I HA 0.317 4.492 4.170 0.007 0.000 0.288 44 I C -0.035 176.099 176.117 0.029 0.000 0.999 44 I CA -0.990 60.326 61.300 0.026 0.000 1.129 44 I CB 1.800 39.808 38.000 0.014 0.000 1.288 44 I HN 0.022 nan 8.210 nan 0.000 0.444 45 K N 6.003 126.420 120.400 0.030 0.000 2.561 45 K HA -0.092 4.232 4.320 0.007 0.000 0.280 45 K C 0.466 177.078 176.600 0.020 0.000 0.975 45 K CA 0.623 56.926 56.287 0.027 0.000 1.024 45 K CB 0.083 32.596 32.500 0.022 0.000 0.883 45 K HN 0.752 nan 8.250 nan 0.000 0.496 46 N N 1.803 120.514 118.700 0.019 0.000 2.661 46 N HA -0.260 4.484 4.740 0.007 0.000 0.249 46 N C 0.572 176.090 175.510 0.013 0.000 1.142 46 N CA 0.576 53.635 53.050 0.015 0.000 0.727 46 N CB -0.847 37.647 38.487 0.012 0.000 1.099 46 N HN 0.572 nan 8.380 nan 0.000 0.558 47 I N 0.698 121.276 120.570 0.014 0.000 2.597 47 I HA -0.280 3.894 4.170 0.007 0.000 0.262 47 I C 1.603 177.725 176.117 0.008 0.000 1.194 47 I CA 1.630 62.937 61.300 0.012 0.000 1.437 47 I CB -0.095 37.912 38.000 0.011 0.000 1.096 47 I HN 0.211 nan 8.210 nan 0.000 0.451 48 K N -0.027 120.377 120.400 0.008 0.000 2.305 48 K HA -0.005 4.320 4.320 0.007 0.000 0.199 48 K C 0.222 176.824 176.600 0.003 0.000 1.047 48 K CA 0.196 56.485 56.287 0.004 0.000 0.976 48 K CB -0.155 32.348 32.500 0.005 0.000 0.765 48 K HN 0.306 nan 8.250 nan 0.000 0.474 49 D N 1.807 122.210 120.400 0.006 0.000 2.424 49 D HA -0.016 4.628 4.640 0.007 0.000 0.244 49 D C 0.793 177.096 176.300 0.005 0.000 1.134 49 D CA 0.201 54.204 54.000 0.005 0.000 0.881 49 D CB 1.219 42.023 40.800 0.007 0.000 1.191 49 D HN -0.086 nan 8.370 nan 0.000 0.445 50 K N 1.910 122.311 120.400 0.002 0.000 2.020 50 K HA -0.254 4.070 4.320 0.007 0.000 0.212 50 K C 1.794 178.399 176.600 0.008 0.000 1.050 50 K CA 1.511 57.798 56.287 0.000 0.000 0.929 50 K CB -0.106 32.392 32.500 -0.003 0.000 0.714 50 K HN 0.454 nan 8.250 nan 0.000 0.443 51 A N 0.618 123.444 122.820 0.010 0.000 1.903 51 A HA -0.193 4.131 4.320 0.007 0.000 0.219 51 A C 2.287 179.884 177.584 0.023 0.000 1.191 51 A CA 2.160 54.206 52.037 0.016 0.000 0.638 51 A CB -0.881 18.126 19.000 0.013 0.000 0.823 51 A HN 0.222 nan 8.150 nan 0.000 0.451 52 V N -0.198 119.728 119.914 0.020 0.000 2.358 52 V HA -0.245 3.879 4.120 0.007 0.000 0.246 52 V C 2.422 178.537 176.094 0.035 0.000 1.047 52 V CA 1.968 64.282 62.300 0.023 0.000 1.035 52 V CB -0.637 31.196 31.823 0.017 0.000 0.658 52 V HN 0.577 nan 8.190 nan 0.000 0.452 53 I N 0.097 120.686 120.570 0.032 0.000 2.208 53 I HA -0.257 3.917 4.170 0.007 0.000 0.245 53 I C 2.264 178.431 176.117 0.082 0.000 1.097 53 I CA 1.686 63.013 61.300 0.044 0.000 1.363 53 I CB -0.423 37.587 38.000 0.015 0.000 1.051 53 I HN 0.337 nan 8.210 nan 0.000 0.413 54 D N 0.213 120.654 120.400 0.068 0.000 2.117 54 D HA -0.209 4.435 4.640 0.007 0.000 0.198 54 D C 2.009 178.393 176.300 0.139 0.000 0.982 54 D CA 1.122 55.188 54.000 0.110 0.000 0.828 54 D CB -0.203 40.638 40.800 0.069 0.000 0.967 54 D HN 0.440 nan 8.370 nan 0.000 0.464 55 E N 0.609 120.859 120.200 0.083 0.000 2.085 55 E HA -0.157 4.197 4.350 0.007 0.000 0.194 55 E C 2.257 178.897 176.600 0.067 0.000 0.994 55 E CA 0.729 57.166 56.400 0.063 0.000 0.801 55 E CB -0.047 29.674 29.700 0.036 0.000 0.743 55 E HN 0.235 nan 8.360 nan 0.000 0.453 56 I N 0.196 120.814 120.570 0.081 0.000 2.202 56 I HA -0.213 3.961 4.170 0.007 0.000 0.242 56 I C 2.296 178.476 176.117 0.105 0.000 1.091 56 I CA 0.841 62.185 61.300 0.074 0.000 1.368 56 I CB -0.380 37.663 38.000 0.072 0.000 1.058 56 I HN 0.186 nan 8.210 nan 0.000 0.410 57 F N 1.896 121.858 119.950 0.020 0.000 2.120 57 F HA -0.282 4.249 4.527 0.007 0.000 0.300 57 F C 2.668 178.483 175.800 0.026 0.000 1.095 57 F CA 1.728 59.746 58.000 0.030 0.000 1.249 57 F CB -0.296 38.719 39.000 0.025 0.000 0.995 57 F HN 0.066 nan 8.300 nan 0.000 0.480 58 Q N -0.036 119.804 119.800 0.066 0.000 2.224 58 Q HA -0.057 4.287 4.340 0.007 0.000 0.203 58 Q C 2.473 178.415 176.000 -0.096 0.000 0.970 58 Q CA 1.306 57.093 55.803 -0.027 0.000 0.865 58 Q CB -0.984 27.795 28.738 0.068 0.000 0.922 58 Q HN 0.574 nan 8.270 nan 0.000 0.445 59 G N 0.065 108.824 108.800 -0.069 0.000 2.453 59 G HA2 -0.068 3.897 3.960 0.007 0.000 0.215 59 G HA3 -0.068 3.897 3.960 0.007 0.000 0.215 59 G C 1.497 176.335 174.900 -0.104 0.000 1.147 59 G CA -0.032 45.026 45.100 -0.071 0.000 0.802 59 G HN 0.229 nan 8.290 nan 0.000 0.535 60 L N 0.454 121.598 121.223 -0.132 0.000 2.217 60 L HA 0.081 4.425 4.340 0.007 0.000 0.211 60 L C 1.099 177.863 176.870 -0.176 0.000 1.107 60 L CA 0.424 55.190 54.840 -0.122 0.000 0.783 60 L CB -0.114 41.905 42.059 -0.067 0.000 0.919 60 L HN 0.083 nan 8.230 nan 0.000 0.442 61 D N 0.755 120.965 120.400 -0.317 0.000 2.608 61 D HA 0.159 4.803 4.640 0.007 0.000 0.224 61 D C 1.241 177.442 176.300 -0.164 0.000 1.123 61 D CA 0.268 54.086 54.000 -0.303 0.000 1.030 61 D CB 0.884 41.349 40.800 -0.558 0.000 1.093 61 D HN 0.155 nan 8.370 nan 0.000 0.497 62 A N 3.430 126.186 122.820 -0.106 0.000 1.940 62 A HA -0.242 4.082 4.320 0.007 0.000 0.219 62 A C 1.866 179.419 177.584 -0.052 0.000 1.176 62 A CA 1.410 53.405 52.037 -0.070 0.000 0.631 62 A CB -0.450 18.518 19.000 -0.053 0.000 0.814 62 A HN 0.621 nan 8.150 nan 0.000 0.446 63 N N -1.198 117.475 118.700 -0.045 0.000 2.461 63 N HA -0.052 4.692 4.740 0.007 0.000 0.188 63 N C 0.033 175.529 175.510 -0.024 0.000 1.134 63 N CA 0.823 53.856 53.050 -0.027 0.000 0.878 63 N CB -0.208 38.270 38.487 -0.016 0.000 0.972 63 N HN 0.398 nan 8.380 nan 0.000 0.456 64 Q N -0.028 119.749 119.800 -0.039 0.000 2.481 64 Q HA -0.167 4.177 4.340 0.007 0.000 0.258 64 Q C -0.346 175.658 176.000 0.008 0.000 0.961 64 Q CA 1.457 57.247 55.803 -0.022 0.000 1.121 64 Q CB -2.119 26.614 28.738 -0.007 0.000 1.503 64 Q HN 0.847 nan 8.270 nan 0.000 0.544 65 D N -0.038 120.367 120.400 0.009 0.000 2.328 65 D HA -0.011 4.633 4.640 0.007 0.000 0.226 65 D C 0.229 176.583 176.300 0.089 0.000 1.066 65 D CA 0.391 54.414 54.000 0.038 0.000 0.861 65 D CB 0.289 41.104 40.800 0.025 0.000 0.912 65 D HN 0.227 nan 8.370 nan 0.000 0.521 66 E N -0.562 119.715 120.200 0.129 0.000 2.868 66 E HA -0.171 4.184 4.350 0.007 0.000 0.278 66 E C -0.552 176.292 176.600 0.407 0.000 1.009 66 E CA 0.677 57.274 56.400 0.329 0.000 0.856 66 E CB -1.739 28.111 29.700 0.250 0.000 1.428 66 E HN 0.574 nan 8.360 nan 0.000 0.423 67 Q N -0.618 119.315 119.800 0.223 0.000 2.389 67 Q HA 0.554 4.898 4.340 0.007 0.000 0.277 67 Q C -0.349 175.730 176.000 0.131 0.000 1.082 67 Q CA -0.716 55.226 55.803 0.231 0.000 0.810 67 Q CB 2.782 31.615 28.738 0.158 0.000 1.374 67 Q HN -0.016 nan 8.270 nan 0.000 0.422 68 V N 3.150 123.189 119.914 0.210 0.000 2.347 68 V HA 0.182 4.306 4.120 0.007 0.000 0.280 68 V C -0.321 175.943 176.094 0.282 0.000 1.021 68 V CA -0.494 61.910 62.300 0.174 0.000 0.847 68 V CB 1.305 33.262 31.823 0.224 0.000 0.990 68 V HN 0.753 nan 8.190 nan 0.000 0.444 69 D N 3.000 123.532 120.400 0.221 0.000 2.478 69 D HA 0.200 4.845 4.640 0.007 0.000 0.263 69 D C 0.944 177.383 176.300 0.231 0.000 1.153 69 D CA -0.760 53.411 54.000 0.286 0.000 1.038 69 D CB 0.713 41.626 40.800 0.189 0.000 1.120 69 D HN 0.219 nan 8.370 nan 0.000 0.564 70 F N 0.142 120.055 119.950 -0.062 0.000 2.095 70 F HA -0.211 4.319 4.527 0.005 0.000 0.298 70 F C 2.240 178.007 175.800 -0.054 0.000 1.104 70 F CA 1.702 59.515 58.000 -0.312 0.000 1.232 70 F CB -0.164 38.533 39.000 -0.506 0.000 0.987 70 F HN 0.174 nan 8.300 nan 0.000 0.475 71 Q N 0.401 120.203 119.800 0.002 0.000 2.135 71 Q HA -0.231 4.113 4.340 0.007 0.000 0.204 71 Q C 2.104 178.038 176.000 -0.110 0.000 0.981 71 Q CA 1.972 57.730 55.803 -0.076 0.000 0.856 71 Q CB -0.707 28.035 28.738 0.005 0.000 0.902 71 Q HN 0.599 nan 8.270 nan 0.000 0.425 72 E N -0.204 119.976 120.200 -0.034 0.000 2.150 72 E HA -0.113 4.241 4.350 0.007 0.000 0.193 72 E C 1.665 178.263 176.600 -0.003 0.000 0.985 72 E CA 0.421 56.810 56.400 -0.019 0.000 0.814 72 E CB -0.199 29.510 29.700 0.015 0.000 0.752 72 E HN 0.302 nan 8.360 nan 0.000 0.466 73 F N 1.259 121.099 119.950 -0.183 0.000 2.186 73 F HA -0.143 4.386 4.527 0.004 0.000 0.299 73 F C 1.960 177.589 175.800 -0.284 0.000 1.090 73 F CA 0.908 58.803 58.000 -0.175 0.000 1.307 73 F CB 0.074 38.966 39.000 -0.180 0.000 1.019 73 F HN -0.087 nan 8.300 nan 0.000 0.489 74 I N -0.234 120.073 120.570 -0.438 0.000 2.300 74 I HA -0.389 3.785 4.170 0.007 0.000 0.252 74 I C 2.409 178.325 176.117 -0.335 0.000 1.119 74 I CA 1.410 62.433 61.300 -0.461 0.000 1.384 74 I CB -0.672 37.105 38.000 -0.371 0.000 1.062 74 I HN 0.134 nan 8.210 nan 0.000 0.426 75 S N 0.664 116.220 115.700 -0.240 0.000 2.370 75 S HA -0.200 4.275 4.470 0.007 0.000 0.226 75 S C 1.895 176.370 174.600 -0.208 0.000 1.033 75 S CA 1.395 59.486 58.200 -0.180 0.000 1.011 75 S CB -0.370 62.757 63.200 -0.123 0.000 0.852 75 S HN 0.335 nan 8.310 nan 0.000 0.457 76 L N 1.791 122.852 121.223 -0.271 0.000 2.083 76 L HA 0.005 4.349 4.340 0.007 0.000 0.209 76 L C 2.078 178.744 176.870 -0.340 0.000 1.083 76 L CA 1.508 56.185 54.840 -0.272 0.000 0.752 76 L CB -0.681 41.218 42.059 -0.266 0.000 0.899 76 L HN 0.138 nan 8.230 nan 0.000 0.433 77 V N -0.048 119.563 119.914 -0.505 0.000 2.626 77 V HA -0.230 3.894 4.120 0.007 0.000 0.252 77 V C 2.707 178.672 176.094 -0.215 0.000 1.067 77 V CA 1.346 63.420 62.300 -0.376 0.000 1.081 77 V CB -1.299 30.286 31.823 -0.397 0.000 0.686 77 V HN 0.596 nan 8.190 nan 0.000 0.468 78 A N 0.201 122.904 122.820 -0.197 0.000 1.854 78 A HA -0.106 4.219 4.320 0.007 0.000 0.214 78 A C 2.150 179.673 177.584 -0.102 0.000 1.192 78 A CA 1.570 53.529 52.037 -0.129 0.000 0.611 78 A CB -0.464 18.465 19.000 -0.117 0.000 0.832 78 A HN 0.443 nan 8.150 nan 0.000 0.442 79 I N 0.162 120.669 120.570 -0.105 0.000 2.118 79 I HA -0.348 3.827 4.170 0.007 0.000 0.241 79 I C 3.003 179.083 176.117 -0.063 0.000 1.070 79 I CA 1.353 62.607 61.300 -0.077 0.000 1.327 79 I CB -0.393 37.562 38.000 -0.074 0.000 1.034 79 I HN 0.353 nan 8.210 nan 0.000 0.405 80 A N 0.568 123.342 122.820 -0.078 0.000 1.927 80 A HA -0.239 4.085 4.320 0.007 0.000 0.220 80 A C 2.368 179.936 177.584 -0.026 0.000 1.185 80 A CA 1.754 53.761 52.037 -0.050 0.000 0.639 80 A CB -1.053 17.907 19.000 -0.068 0.000 0.820 80 A HN 0.443 nan 8.150 nan 0.000 0.451 81 L N -1.042 120.156 121.223 -0.043 0.000 2.079 81 L HA -0.209 4.136 4.340 0.007 0.000 0.210 81 L C 2.712 179.596 176.870 0.024 0.000 1.081 81 L CA 1.792 56.622 54.840 -0.017 0.000 0.752 81 L CB -0.368 41.664 42.059 -0.044 0.000 0.896 81 L HN 0.471 nan 8.230 nan 0.000 0.433 82 K N -0.251 120.152 120.400 0.005 0.000 2.057 82 K HA -0.183 4.142 4.320 0.007 0.000 0.207 82 K C 2.096 178.748 176.600 0.087 0.000 1.049 82 K CA 1.356 57.663 56.287 0.033 0.000 0.931 82 K CB -0.039 32.449 32.500 -0.020 0.000 0.714 82 K HN 0.296 nan 8.250 nan 0.000 0.440 83 A N 1.146 123.999 122.820 0.054 0.000 1.877 83 A HA -0.138 4.186 4.320 0.007 0.000 0.216 83 A C 2.310 179.990 177.584 0.161 0.000 1.186 83 A CA 2.002 54.093 52.037 0.089 0.000 0.620 83 A CB -0.703 18.330 19.000 0.055 0.000 0.822 83 A HN 0.421 nan 8.150 nan 0.000 0.443 84 A N -1.328 121.561 122.820 0.114 0.000 1.902 84 A HA -0.241 4.084 4.320 0.007 0.000 0.217 84 A C 2.142 179.818 177.584 0.154 0.000 1.181 84 A CA 1.761 53.859 52.037 0.102 0.000 0.623 84 A CB -1.011 18.015 19.000 0.043 0.000 0.818 84 A HN 0.776 nan 8.150 nan 0.000 0.443 85 H N -2.460 116.660 119.070 0.084 0.000 2.421 85 H HA -0.187 4.374 4.556 0.008 0.000 0.298 85 H C 1.907 177.330 175.328 0.159 0.000 1.087 85 H CA 2.012 58.115 56.048 0.090 0.000 1.330 85 H CB -0.124 29.676 29.762 0.064 0.000 1.388 85 H HN 0.626 nan 8.280 nan 0.000 0.526 86 Y N 0.652 120.941 120.300 -0.018 0.000 2.184 86 Y HA -0.181 4.373 4.550 0.007 0.000 0.290 86 Y C 2.773 178.631 175.900 -0.069 0.000 1.129 86 Y CA 2.032 60.088 58.100 -0.073 0.000 1.144 86 Y CB -0.792 37.669 38.460 0.001 0.000 0.995 86 Y HN 0.294 nan 8.280 nan 0.000 0.513 87 H N -0.202 118.892 119.070 0.039 0.000 2.319 87 H HA -0.096 4.465 4.556 0.007 0.000 0.297 87 H C 0.932 176.177 175.328 -0.138 0.000 1.097 87 H CA 1.683 57.692 56.048 -0.065 0.000 1.285 87 H CB -0.390 29.376 29.762 0.006 0.000 1.368 87 H HN 0.277 nan 8.280 nan 0.000 0.495 88 T N 0.000 114.605 114.554 0.084 0.000 3.816 88 T HA 0.000 4.354 4.350 0.007 0.000 0.228 88 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 88 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658