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 2gm5_1_D DATA FIRST_RESID 2 DATA SEQUENCE ALFGYARVXX XQQSLDIQVR ALKDAGVKAN RIFTDKXXXX XXDRKGLDLL DATA SEQUENCE RXKVKEGDVI LVKKLDHLGR DTADXIQLIK EFDAQGVSIR FIDDGISTDS DATA SEQUENCE YIGKXVVTIL SAVAQAERQR ILERTN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.014 0.000 1.274 2 A CA 0.000 52.041 52.037 0.006 0.000 0.836 2 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 3 L N 1.351 122.491 121.223 -0.138 0.000 2.272 3 L HA 0.839 5.179 4.340 0.000 0.000 0.289 3 L C -1.187 175.544 176.870 -0.233 0.000 1.032 3 L CA -0.135 54.656 54.840 -0.082 0.000 0.810 3 L CB 0.231 42.245 42.059 -0.075 0.000 1.205 3 L HN 0.577 nan 8.230 nan 0.000 0.422 4 F N 2.040 121.990 119.950 0.000 0.000 2.594 4 F HA 0.832 5.359 4.527 0.000 0.000 0.335 4 F C 0.841 176.663 175.800 0.038 0.000 1.058 4 F CA -0.517 57.513 58.000 0.049 0.000 0.981 4 F CB 2.106 41.145 39.000 0.067 0.000 1.289 4 F HN 0.491 nan 8.300 nan 0.000 0.490 5 G N 0.134 109.117 108.800 0.304 0.000 2.591 5 G HA2 0.523 4.483 3.960 0.000 0.000 0.306 5 G HA3 0.523 4.483 3.960 0.000 0.000 0.306 5 G C -2.654 172.435 174.900 0.315 0.000 1.334 5 G CA -0.523 44.701 45.100 0.205 0.000 0.981 5 G HN 0.492 nan 8.290 nan 0.000 0.491 6 Y N 1.020 121.379 120.300 0.098 0.000 2.442 6 Y HA 0.700 5.250 4.550 0.000 0.000 0.344 6 Y C -0.486 175.472 175.900 0.096 0.000 0.976 6 Y CA -1.025 57.143 58.100 0.114 0.000 1.040 6 Y CB 2.300 40.805 38.460 0.074 0.000 1.228 6 Y HN 0.866 nan 8.280 nan 0.000 0.451 7 A N 6.773 129.239 122.820 -0.589 0.000 2.381 7 A HA 0.794 5.114 4.320 0.000 0.000 0.299 7 A C -1.230 175.974 177.584 -0.633 0.000 1.049 7 A CA -0.839 50.928 52.037 -0.450 0.000 0.715 7 A CB 1.300 20.158 19.000 -0.236 0.000 1.222 7 A HN 0.829 nan 8.150 nan 0.000 0.428 8 R N 0.798 121.051 120.500 -0.411 0.000 2.787 8 R HA 0.772 5.112 4.340 0.000 0.000 0.271 8 R C -0.929 175.249 176.300 -0.205 0.000 0.993 8 R CA -0.563 55.397 56.100 -0.233 0.000 0.993 8 R CB 2.266 32.558 30.300 -0.013 0.000 1.155 8 R HN 0.597 nan 8.270 nan 0.000 0.486 14 Q N 0.479 120.262 119.800 -0.029 0.000 2.124 14 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 14 Q C 1.825 177.804 176.000 -0.036 0.000 0.977 14 Q CA 2.058 57.844 55.803 -0.028 0.000 0.850 14 Q CB 0.011 28.738 28.738 -0.018 0.000 0.901 14 Q HN 0.437 nan 8.270 nan 0.000 0.429 15 S N 0.303 115.978 115.700 -0.042 0.000 2.447 15 S HA -0.099 4.371 4.470 0.000 0.000 0.233 15 S C 1.782 176.322 174.600 -0.101 0.000 1.006 15 S CA 0.564 58.730 58.200 -0.058 0.000 0.957 15 S CB -0.118 63.050 63.200 -0.053 0.000 0.773 15 S HN 0.216 nan 8.310 nan 0.000 0.507 16 L N 1.889 123.053 121.223 -0.098 0.000 2.209 16 L HA 0.132 4.472 4.340 0.000 0.000 0.207 16 L C 1.413 178.231 176.870 -0.086 0.000 1.094 16 L CA 1.504 56.274 54.840 -0.116 0.000 0.790 16 L CB -0.383 41.615 42.059 -0.102 0.000 0.932 16 L HN 0.070 nan 8.230 nan 0.000 0.447 17 D N -0.522 119.841 120.400 -0.062 0.000 2.183 17 D HA -0.084 4.556 4.640 0.000 0.000 0.203 17 D C 2.303 178.579 176.300 -0.040 0.000 0.969 17 D CA 1.227 55.199 54.000 -0.047 0.000 0.842 17 D CB 0.086 40.864 40.800 -0.036 0.000 0.957 17 D HN 0.378 nan 8.370 nan 0.000 0.484 18 I N 0.776 121.323 120.570 -0.039 0.000 2.252 18 I HA -0.245 3.925 4.170 0.000 0.000 0.245 18 I C 2.463 178.564 176.117 -0.025 0.000 1.102 18 I CA 0.984 62.269 61.300 -0.025 0.000 1.385 18 I CB -0.143 37.848 38.000 -0.016 0.000 1.064 18 I HN -0.066 nan 8.210 nan 0.000 0.414 19 Q N 0.048 119.820 119.800 -0.047 0.000 2.084 19 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 19 Q C 2.454 178.432 176.000 -0.036 0.000 0.978 19 Q CA 1.459 57.235 55.803 -0.044 0.000 0.844 19 Q CB -0.053 28.619 28.738 -0.111 0.000 0.898 19 Q HN 0.379 nan 8.270 nan 0.000 0.426 20 V N 0.737 120.620 119.914 -0.051 0.000 2.358 20 V HA -0.248 3.872 4.120 0.000 0.000 0.246 20 V C 2.175 178.248 176.094 -0.034 0.000 1.047 20 V CA 1.685 63.957 62.300 -0.046 0.000 1.035 20 V CB -0.433 31.356 31.823 -0.057 0.000 0.658 20 V HN 0.291 nan 8.190 nan 0.000 0.452 21 R N 0.049 120.531 120.500 -0.029 0.000 2.096 21 R HA -0.118 4.222 4.340 0.000 0.000 0.235 21 R C 2.400 178.692 176.300 -0.014 0.000 1.127 21 R CA 1.432 57.519 56.100 -0.022 0.000 0.968 21 R CB -0.552 29.736 30.300 -0.019 0.000 0.861 21 R HN 0.537 nan 8.270 nan 0.000 0.440 22 A N 0.998 123.813 122.820 -0.008 0.000 1.933 22 A HA -0.107 4.213 4.320 0.000 0.000 0.218 22 A C 2.115 179.702 177.584 0.004 0.000 1.175 22 A CA 1.096 53.136 52.037 0.004 0.000 0.628 22 A CB -0.368 18.642 19.000 0.018 0.000 0.814 22 A HN 0.175 nan 8.150 nan 0.000 0.444 23 L N -1.025 120.198 121.223 -0.000 0.000 2.109 23 L HA -0.117 4.223 4.340 0.000 0.000 0.207 23 L C 2.525 179.386 176.870 -0.014 0.000 1.086 23 L CA 1.289 56.129 54.840 -0.000 0.000 0.760 23 L CB -0.327 41.734 42.059 0.004 0.000 0.910 23 L HN 0.313 nan 8.230 nan 0.000 0.437 24 K N -0.061 120.326 120.400 -0.022 0.000 2.057 24 K HA -0.157 4.163 4.320 0.000 0.000 0.206 24 K C 1.578 178.164 176.600 -0.024 0.000 1.050 24 K CA 1.416 57.685 56.287 -0.030 0.000 0.935 24 K CB -0.103 32.377 32.500 -0.033 0.000 0.715 24 K HN 0.190 nan 8.250 nan 0.000 0.439 25 D N 0.424 120.814 120.400 -0.016 0.000 2.264 25 D HA -0.073 4.568 4.640 0.000 0.000 0.208 25 D C 1.441 177.735 176.300 -0.010 0.000 0.966 25 D CA 0.718 54.711 54.000 -0.012 0.000 0.864 25 D CB 0.027 40.822 40.800 -0.007 0.000 0.933 25 D HN 0.197 nan 8.370 nan 0.000 0.499 26 A N -0.569 122.246 122.820 -0.008 0.000 2.208 26 A HA 0.408 4.728 4.320 0.000 0.000 0.209 26 A C 1.796 179.371 177.584 -0.015 0.000 1.161 26 A CA 1.196 53.229 52.037 -0.007 0.000 0.782 26 A CB -0.006 18.994 19.000 0.000 0.000 0.816 26 A HN 0.258 nan 8.150 nan 0.000 0.477 27 G N -2.081 106.705 108.800 -0.022 0.000 2.192 27 G HA2 -0.153 3.807 3.960 0.000 0.000 0.193 27 G HA3 -0.153 3.807 3.960 0.000 0.000 0.193 27 G C 0.084 174.956 174.900 -0.046 0.000 0.999 27 G CA -0.085 44.996 45.100 -0.032 0.000 0.659 27 G HN 0.708 nan 8.290 nan 0.000 0.503 28 V N 2.282 122.169 119.914 -0.045 0.000 2.508 28 V HA 0.289 4.409 4.120 0.000 0.000 0.281 28 V C 1.027 177.075 176.094 -0.076 0.000 1.041 28 V CA -0.260 62.002 62.300 -0.064 0.000 1.016 28 V CB 1.238 33.038 31.823 -0.039 0.000 0.984 28 V HN 0.298 nan 8.190 nan 0.000 0.478 29 K N 3.373 123.710 120.400 -0.106 0.000 2.401 29 K HA 0.252 4.572 4.320 0.000 0.000 0.278 29 K C 1.415 177.949 176.600 -0.109 0.000 1.018 29 K CA 0.326 56.551 56.287 -0.103 0.000 0.981 29 K CB 0.828 33.257 32.500 -0.119 0.000 0.933 29 K HN 0.802 nan 8.250 nan 0.000 0.477 30 A N 3.288 126.051 122.820 -0.095 0.000 1.948 30 A HA -0.237 4.083 4.320 0.000 0.000 0.220 30 A C 1.643 179.136 177.584 -0.152 0.000 1.177 30 A CA 2.132 54.105 52.037 -0.106 0.000 0.636 30 A CB -0.550 18.400 19.000 -0.084 0.000 0.815 30 A HN 0.923 nan 8.150 nan 0.000 0.449 31 N N -0.837 117.777 118.700 -0.143 0.000 2.461 31 N HA -0.059 4.681 4.740 0.000 0.000 0.188 31 N C 1.014 176.401 175.510 -0.205 0.000 1.134 31 N CA 0.480 53.431 53.050 -0.166 0.000 0.878 31 N CB -0.299 38.134 38.487 -0.090 0.000 0.972 31 N HN 0.555 nan 8.380 nan 0.000 0.456 32 R N -0.077 120.310 120.500 -0.189 0.000 2.472 32 R HA 0.384 4.724 4.340 0.000 0.000 0.279 32 R C -0.135 176.175 176.300 0.017 0.000 0.953 32 R CA -0.210 55.843 56.100 -0.077 0.000 1.088 32 R CB 0.718 30.810 30.300 -0.347 0.000 1.197 32 R HN 0.199 nan 8.270 nan 0.000 0.536 33 I N 1.341 121.778 120.570 -0.222 0.000 2.331 33 I HA 0.267 4.437 4.170 0.000 0.000 0.292 33 I C -0.666 175.247 176.117 -0.340 0.000 0.998 33 I CA -0.397 60.831 61.300 -0.119 0.000 1.267 33 I CB 0.851 38.792 38.000 -0.099 0.000 1.386 33 I HN -0.188 nan 8.210 nan 0.000 0.476 34 F N 3.528 123.563 119.950 0.142 0.000 2.520 34 F HA 0.548 5.075 4.527 0.000 0.000 0.322 34 F C 0.346 176.185 175.800 0.066 0.000 1.103 34 F CA -0.596 57.498 58.000 0.157 0.000 0.926 34 F CB 2.324 41.476 39.000 0.253 0.000 1.154 34 F HN 0.337 nan 8.300 nan 0.000 0.453 35 T N -1.211 113.436 114.554 0.156 0.000 2.906 35 T HA 0.661 5.011 4.350 0.000 0.000 0.295 35 T C -1.451 173.250 174.700 0.002 0.000 1.061 35 T CA -0.879 61.182 62.100 -0.065 0.000 1.000 35 T CB 2.502 71.325 68.868 -0.075 0.000 1.103 35 T HN 0.384 nan 8.240 nan 0.000 0.486 36 D N 0.818 121.160 120.400 -0.096 0.000 2.671 36 D HA 0.438 5.078 4.640 0.000 0.000 0.232 36 D C -0.392 175.892 176.300 -0.026 0.000 1.114 36 D CA -0.614 53.393 54.000 0.011 0.000 0.858 36 D CB 2.887 43.756 40.800 0.114 0.000 1.544 36 D HN 0.511 nan 8.370 nan 0.000 0.471 45 R N 0.409 120.965 120.500 0.093 0.000 2.582 45 R HA 0.464 4.804 4.340 0.000 0.000 0.453 45 R C 1.099 177.460 176.300 0.101 0.000 0.969 45 R CA -0.393 55.776 56.100 0.115 0.000 1.113 45 R CB 0.190 30.533 30.300 0.072 0.000 1.507 45 R HN -0.169 nan 8.270 nan 0.000 0.587 46 K N 0.951 121.412 120.400 0.101 0.000 2.026 46 K HA -0.065 4.255 4.320 0.000 0.000 0.208 46 K C 1.902 178.583 176.600 0.135 0.000 1.048 46 K CA 1.986 58.330 56.287 0.095 0.000 0.929 46 K CB -0.165 32.387 32.500 0.086 0.000 0.713 46 K HN 0.446 nan 8.250 nan 0.000 0.439 47 G N 1.439 110.363 108.800 0.207 0.000 2.402 47 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 47 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 47 G C 1.428 176.490 174.900 0.270 0.000 1.162 47 G CA 0.385 45.680 45.100 0.324 0.000 0.777 47 G HN 0.143 nan 8.290 nan 0.000 0.539 48 L N 0.992 122.367 121.223 0.253 0.000 2.046 48 L HA -0.005 4.335 4.340 0.000 0.000 0.208 48 L C 2.084 178.908 176.870 -0.077 0.000 1.077 48 L CA 1.968 56.806 54.840 -0.003 0.000 0.747 48 L CB -0.492 41.534 42.059 -0.054 0.000 0.896 48 L HN 0.074 nan 8.230 nan 0.000 0.432 49 D N -0.653 119.726 120.400 -0.035 0.000 2.144 49 D HA -0.181 4.459 4.640 0.000 0.000 0.199 49 D C 2.312 178.542 176.300 -0.116 0.000 0.984 49 D CA 1.438 55.398 54.000 -0.066 0.000 0.834 49 D CB -0.122 40.662 40.800 -0.025 0.000 0.955 49 D HN 0.362 nan 8.370 nan 0.000 0.465 50 L N 0.141 121.284 121.223 -0.132 0.000 2.072 50 L HA -0.073 4.268 4.340 0.000 0.000 0.205 50 L C 2.588 179.076 176.870 -0.638 0.000 1.079 50 L CA 0.423 55.115 54.840 -0.246 0.000 0.752 50 L CB -0.270 41.764 42.059 -0.042 0.000 0.906 50 L HN 0.061 nan 8.230 nan 0.000 0.436 51 L N -0.192 120.528 121.223 -0.839 0.000 2.012 51 L HA -0.188 4.152 4.340 0.000 0.000 0.210 51 L C 1.845 178.446 176.870 -0.450 0.000 1.073 51 L CA 1.045 55.364 54.840 -0.869 0.000 0.748 51 L CB -0.116 41.646 42.059 -0.496 0.000 0.891 51 L HN 0.258 nan 8.230 nan 0.000 0.431 55 V N 3.238 122.895 119.914 -0.428 0.000 2.637 55 V HA 0.126 4.246 4.120 0.000 0.000 0.296 55 V C -0.037 175.969 176.094 -0.148 0.000 1.046 55 V CA 0.749 62.769 62.300 -0.467 0.000 1.066 55 V CB 0.767 32.292 31.823 -0.497 0.000 0.968 55 V HN 0.152 nan 8.190 nan 0.000 0.483 56 K N 3.447 123.812 120.400 -0.059 0.000 2.409 56 K HA 0.421 4.741 4.320 0.000 0.000 0.252 56 K C -0.667 175.947 176.600 0.023 0.000 1.036 56 K CA -0.881 55.408 56.287 0.004 0.000 0.871 56 K CB 1.633 34.155 32.500 0.037 0.000 1.374 56 K HN 0.723 nan 8.250 nan 0.000 0.459 57 E N 0.269 120.484 120.200 0.025 0.000 2.529 57 E HA -0.026 4.324 4.350 0.000 0.000 0.259 57 E C 0.426 177.047 176.600 0.036 0.000 0.966 57 E CA 1.374 57.791 56.400 0.028 0.000 0.937 57 E CB 0.072 29.785 29.700 0.022 0.000 0.923 57 E HN 0.748 nan 8.360 nan 0.000 0.468 58 G N 3.980 112.801 108.800 0.034 0.000 2.195 58 G HA2 -0.217 3.743 3.960 0.000 0.000 0.246 58 G HA3 -0.217 3.743 3.960 0.000 0.000 0.246 58 G C -0.032 174.896 174.900 0.048 0.000 0.984 58 G CA 0.161 45.283 45.100 0.036 0.000 0.633 58 G HN 0.635 nan 8.290 nan 0.000 0.525 59 D N -0.167 120.270 120.400 0.062 0.000 2.358 59 D HA 0.553 5.193 4.640 0.000 0.000 0.244 59 D C 0.432 176.766 176.300 0.055 0.000 1.163 59 D CA 0.190 54.255 54.000 0.109 0.000 0.945 59 D CB 1.717 42.615 40.800 0.164 0.000 1.152 59 D HN 0.261 nan 8.370 nan 0.000 0.451 60 V N 1.639 121.607 119.914 0.090 0.000 2.638 60 V HA 0.384 4.504 4.120 0.000 0.000 0.306 60 V C 0.008 176.120 176.094 0.030 0.000 1.052 60 V CA -0.755 61.552 62.300 0.011 0.000 0.885 60 V CB 1.717 33.540 31.823 0.000 0.000 0.999 60 V HN 0.318 nan 8.190 nan 0.000 0.424 61 I N 5.123 125.630 120.570 -0.106 0.000 2.336 61 I HA 0.412 4.582 4.170 0.000 0.000 0.292 61 I C -0.355 175.682 176.117 -0.133 0.000 0.991 61 I CA -0.364 60.871 61.300 -0.108 0.000 1.227 61 I CB 1.290 39.096 38.000 -0.323 0.000 1.366 61 I HN 0.322 nan 8.210 nan 0.000 0.466 62 L N 6.897 128.094 121.223 -0.043 0.000 2.312 62 L HA 0.585 4.925 4.340 0.000 0.000 0.281 62 L C -0.542 176.310 176.870 -0.029 0.000 1.070 62 L CA -0.744 54.058 54.840 -0.064 0.000 0.805 62 L CB 1.504 43.555 42.059 -0.014 0.000 1.174 62 L HN 0.316 nan 8.230 nan 0.000 0.434 63 V N 2.753 122.627 119.914 -0.067 0.000 2.638 63 V HA 0.185 4.306 4.120 0.000 0.000 0.306 63 V C 0.588 176.783 176.094 0.169 0.000 1.052 63 V CA -0.836 61.515 62.300 0.086 0.000 0.885 63 V CB 1.929 33.837 31.823 0.141 0.000 0.999 63 V HN 0.709 nan 8.190 nan 0.000 0.424 64 K N 3.825 124.345 120.400 0.201 0.000 2.009 64 K HA -0.012 4.308 4.320 0.000 0.000 0.210 64 K C 0.478 177.203 176.600 0.210 0.000 1.049 64 K CA 1.821 58.224 56.287 0.192 0.000 0.929 64 K CB 0.116 32.734 32.500 0.196 0.000 0.714 64 K HN 0.663 nan 8.250 nan 0.000 0.440 65 K N -0.504 120.030 120.400 0.223 0.000 2.375 65 K HA 0.202 4.522 4.320 0.000 0.000 0.249 65 K C 0.287 176.899 176.600 0.019 0.000 0.942 65 K CA -0.533 55.764 56.287 0.017 0.000 0.806 65 K CB 1.706 34.031 32.500 -0.292 0.000 1.227 65 K HN -0.116 nan 8.250 nan 0.000 0.430 66 L N 1.690 122.812 121.223 -0.168 0.000 2.081 66 L HA -0.252 4.088 4.340 0.000 0.000 0.212 66 L C 1.057 177.793 176.870 -0.223 0.000 1.080 66 L CA 2.019 56.584 54.840 -0.459 0.000 0.754 66 L CB -0.182 41.544 42.059 -0.555 0.000 0.893 66 L HN 0.669 nan 8.230 nan 0.000 0.433 67 D N -1.936 118.303 120.400 -0.269 0.000 2.351 67 D HA -0.150 4.490 4.640 0.000 0.000 0.216 67 D C 1.194 177.454 176.300 -0.066 0.000 0.968 67 D CA 1.151 55.023 54.000 -0.213 0.000 0.899 67 D CB -0.251 40.382 40.800 -0.279 0.000 0.907 67 D HN 0.585 nan 8.370 nan 0.000 0.514 68 H N -1.173 117.964 119.070 0.111 0.000 2.542 68 H HA 0.195 4.751 4.556 0.000 0.000 0.283 68 H C 1.335 176.808 175.328 0.242 0.000 1.059 68 H CA -0.490 55.637 56.048 0.132 0.000 1.162 68 H CB 0.838 30.655 29.762 0.091 0.000 1.539 68 H HN -0.021 nan 8.280 nan 0.000 0.543 69 L N 0.056 121.505 121.223 0.376 0.000 2.194 69 L HA 0.357 4.697 4.340 0.000 0.000 0.197 69 L C 1.248 178.319 176.870 0.335 0.000 1.106 69 L CA 1.184 56.283 54.840 0.431 0.000 0.785 69 L CB -0.365 41.951 42.059 0.428 0.000 0.960 69 L HN 0.169 nan 8.230 nan 0.000 0.465 70 G N -1.420 107.511 108.800 0.218 0.000 2.601 70 G HA2 0.372 4.332 3.960 0.000 0.000 0.317 70 G HA3 0.372 4.332 3.960 0.000 0.000 0.317 70 G C 0.395 175.372 174.900 0.129 0.000 1.246 70 G CA -0.168 45.027 45.100 0.157 0.000 1.012 70 G HN 0.377 nan 8.290 nan 0.000 0.494 71 R N -0.987 119.571 120.500 0.098 0.000 2.200 71 R HA 0.137 4.477 4.340 0.000 0.000 0.208 71 R C -0.143 176.189 176.300 0.053 0.000 1.033 71 R CA 1.050 57.196 56.100 0.076 0.000 1.000 71 R CB -0.190 30.148 30.300 0.064 0.000 0.906 71 R HN 0.577 nan 8.270 nan 0.000 0.462 72 D N -1.407 119.020 120.400 0.046 0.000 2.692 72 D HA 0.046 4.686 4.640 0.000 0.000 0.303 72 D C -0.027 176.287 176.300 0.023 0.000 1.278 72 D CA -0.606 53.411 54.000 0.028 0.000 0.852 72 D CB 0.848 41.661 40.800 0.022 0.000 1.375 72 D HN -0.214 nan 8.370 nan 0.000 0.453 73 T N 0.079 114.639 114.554 0.010 0.000 2.746 73 T HA -0.015 4.335 4.350 0.000 0.000 0.267 73 T C 1.896 176.604 174.700 0.014 0.000 1.039 73 T CA 2.398 64.501 62.100 0.005 0.000 1.142 73 T CB -0.542 68.323 68.868 -0.004 0.000 0.866 73 T HN 0.599 nan 8.240 nan 0.000 0.444 74 A N 1.538 124.366 122.820 0.013 0.000 1.883 74 A HA -0.086 4.234 4.320 0.000 0.000 0.217 74 A C 1.380 178.975 177.584 0.018 0.000 1.186 74 A CA 1.379 53.424 52.037 0.013 0.000 0.624 74 A CB -0.751 18.255 19.000 0.010 0.000 0.822 74 A HN 0.527 nan 8.150 nan 0.000 0.444 78 Q N 2.182 121.998 119.800 0.027 0.000 2.084 78 Q HA 0.026 4.366 4.340 0.000 0.000 0.202 78 Q C 2.222 178.214 176.000 -0.014 0.000 0.978 78 Q CA 1.974 57.777 55.803 0.000 0.000 0.844 78 Q CB -0.186 28.544 28.738 -0.012 0.000 0.898 78 Q HN 0.571 nan 8.270 nan 0.000 0.426 79 L N -0.445 120.788 121.223 0.016 0.000 2.046 79 L HA -0.180 4.161 4.340 0.000 0.000 0.208 79 L C 2.333 179.277 176.870 0.123 0.000 1.077 79 L CA 1.142 55.997 54.840 0.024 0.000 0.747 79 L CB -0.480 41.651 42.059 0.120 0.000 0.896 79 L HN 0.289 nan 8.230 nan 0.000 0.432 80 I N -0.138 120.529 120.570 0.162 0.000 2.179 80 I HA -0.324 3.846 4.170 0.000 0.000 0.242 80 I C 2.713 178.903 176.117 0.121 0.000 1.088 80 I CA 1.334 62.746 61.300 0.187 0.000 1.357 80 I CB -0.307 37.795 38.000 0.170 0.000 1.051 80 I HN 0.242 nan 8.210 nan 0.000 0.409 81 K N 1.139 121.576 120.400 0.062 0.000 2.044 81 K HA -0.299 4.021 4.320 0.000 0.000 0.210 81 K C 2.092 178.687 176.600 -0.008 0.000 1.049 81 K CA 2.184 58.487 56.287 0.027 0.000 0.927 81 K CB -0.116 32.388 32.500 0.006 0.000 0.713 81 K HN 0.312 nan 8.250 nan 0.000 0.443 82 E N -0.355 119.803 120.200 -0.071 0.000 2.031 82 E HA -0.194 4.156 4.350 0.000 0.000 0.193 82 E C 1.838 178.327 176.600 -0.186 0.000 0.994 82 E CA 1.582 57.872 56.400 -0.184 0.000 0.800 82 E CB -0.258 29.241 29.700 -0.335 0.000 0.752 82 E HN 0.384 nan 8.360 nan 0.000 0.447 83 F N 0.858 120.776 119.950 -0.055 0.000 2.171 83 F HA -0.136 4.392 4.527 0.000 0.000 0.300 83 F C 2.238 178.012 175.800 -0.043 0.000 1.090 83 F CA 1.282 59.242 58.000 -0.067 0.000 1.293 83 F CB -0.184 38.767 39.000 -0.082 0.000 1.013 83 F HN 0.184 nan 8.300 nan 0.000 0.486 84 D N 0.245 120.736 120.400 0.153 0.000 2.149 84 D HA -0.195 4.445 4.640 0.000 0.000 0.198 84 D C 2.142 178.474 176.300 0.053 0.000 0.990 84 D CA 1.269 55.324 54.000 0.091 0.000 0.839 84 D CB -0.114 40.733 40.800 0.079 0.000 0.948 84 D HN 0.169 nan 8.370 nan 0.000 0.460 85 A N -0.265 122.570 122.820 0.026 0.000 2.015 85 A HA -0.144 4.176 4.320 0.000 0.000 0.219 85 A C 2.047 179.632 177.584 0.001 0.000 1.163 85 A CA 1.118 53.156 52.037 0.001 0.000 0.646 85 A CB -0.428 18.556 19.000 -0.026 0.000 0.806 85 A HN 0.350 nan 8.150 nan 0.000 0.448 86 Q N -1.675 118.132 119.800 0.013 0.000 2.425 86 Q HA 0.228 4.568 4.340 0.000 0.000 0.204 86 Q C 0.984 177.005 176.000 0.035 0.000 0.933 86 Q CA 0.327 56.141 55.803 0.019 0.000 0.939 86 Q CB 0.131 28.887 28.738 0.031 0.000 1.044 86 Q HN 0.853 nan 8.270 nan 0.000 0.513 87 G N 0.697 109.523 108.800 0.043 0.000 2.160 87 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 87 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 87 G C -0.154 174.772 174.900 0.043 0.000 1.022 87 G CA 0.060 45.184 45.100 0.039 0.000 0.741 87 G HN 0.197 nan 8.290 nan 0.000 0.508 88 V N 1.253 121.206 119.914 0.064 0.000 2.417 88 V HA 0.750 4.870 4.120 0.000 0.000 0.291 88 V C 0.736 176.837 176.094 0.013 0.000 1.024 88 V CA -0.055 62.264 62.300 0.032 0.000 0.861 88 V CB 1.657 33.508 31.823 0.047 0.000 0.985 88 V HN 0.946 nan 8.190 nan 0.000 0.436 89 S N 5.742 121.422 115.700 -0.033 0.000 2.690 89 S HA 0.831 5.301 4.470 0.000 0.000 0.291 89 S C -0.722 173.795 174.600 -0.138 0.000 1.138 89 S CA -0.704 57.468 58.200 -0.046 0.000 1.013 89 S CB 1.638 64.825 63.200 -0.022 0.000 1.053 89 S HN 0.467 nan 8.310 nan 0.000 0.539 90 I N 1.022 121.494 120.570 -0.165 0.000 2.509 90 I HA 0.524 4.695 4.170 0.000 0.000 0.293 90 I C -0.019 175.867 176.117 -0.386 0.000 1.020 90 I CA -0.632 60.465 61.300 -0.338 0.000 1.088 90 I CB 2.060 39.810 38.000 -0.417 0.000 1.267 90 I HN 0.686 nan 8.210 nan 0.000 0.430 91 R N 5.541 125.784 120.500 -0.428 0.000 2.437 91 R HA 0.544 4.884 4.340 0.000 0.000 0.310 91 R C -1.755 174.292 176.300 -0.422 0.000 0.955 91 R CA -0.476 55.438 56.100 -0.309 0.000 0.851 91 R CB 0.961 31.185 30.300 -0.127 0.000 1.161 91 R HN 0.385 nan 8.270 nan 0.000 0.446 92 F N 5.981 125.942 119.950 0.018 0.000 2.371 92 F HA 0.298 4.825 4.527 -0.000 0.000 0.363 92 F C 1.267 177.076 175.800 0.016 0.000 1.122 92 F CA -0.642 57.371 58.000 0.021 0.000 1.129 92 F CB 0.916 39.924 39.000 0.013 0.000 1.173 92 F HN 0.486 nan 8.300 nan 0.000 0.489 93 I N 1.343 122.000 120.570 0.146 0.000 2.142 93 I HA -0.256 3.914 4.170 0.000 0.000 0.240 93 I C 1.653 177.824 176.117 0.090 0.000 1.078 93 I CA 1.406 62.760 61.300 0.090 0.000 1.343 93 I CB -0.145 37.895 38.000 0.066 0.000 1.046 93 I HN 0.516 nan 8.210 nan 0.000 0.405 94 D N 0.761 121.221 120.400 0.099 0.000 2.117 94 D HA -0.157 4.484 4.640 0.000 0.000 0.198 94 D C 1.791 178.122 176.300 0.051 0.000 0.982 94 D CA 1.205 55.243 54.000 0.064 0.000 0.828 94 D CB -0.306 40.525 40.800 0.051 0.000 0.967 94 D HN 0.352 nan 8.370 nan 0.000 0.464 95 D N -0.325 120.115 120.400 0.068 0.000 2.277 95 D HA 0.018 4.658 4.640 0.000 0.000 0.208 95 D C 1.103 177.434 176.300 0.052 0.000 0.962 95 D CA 1.019 55.041 54.000 0.036 0.000 0.865 95 D CB 0.275 41.074 40.800 -0.003 0.000 0.939 95 D HN 0.259 nan 8.370 nan 0.000 0.510 96 G N 1.629 110.477 108.800 0.080 0.000 2.289 96 G HA2 -0.228 3.732 3.960 0.000 0.000 0.280 96 G HA3 -0.228 3.732 3.960 0.000 0.000 0.280 96 G C -0.237 174.703 174.900 0.067 0.000 1.089 96 G CA 0.247 45.384 45.100 0.062 0.000 0.939 96 G HN 0.338 nan 8.290 nan 0.000 0.499 97 I N 0.006 120.645 120.570 0.114 0.000 2.841 97 I HA 0.724 4.894 4.170 0.000 0.000 0.298 97 I C -0.079 176.143 176.117 0.175 0.000 1.304 97 I CA -0.118 61.253 61.300 0.118 0.000 1.019 97 I CB 2.201 40.261 38.000 0.100 0.000 1.282 97 I HN 0.697 nan 8.210 nan 0.000 0.432 98 S N 2.165 117.931 115.700 0.109 0.000 2.638 98 S HA 0.557 5.027 4.470 0.000 0.000 0.302 98 S C 0.361 175.016 174.600 0.092 0.000 1.096 98 S CA 0.187 58.434 58.200 0.078 0.000 0.953 98 S CB 1.477 64.685 63.200 0.012 0.000 1.107 98 S HN 0.798 nan 8.310 nan 0.000 0.503 99 T N -1.866 112.734 114.554 0.077 0.000 3.272 99 T HA 0.157 4.507 4.350 0.000 0.000 0.250 99 T C 0.604 175.338 174.700 0.057 0.000 1.082 99 T CA -0.016 62.139 62.100 0.091 0.000 0.968 99 T CB -0.543 68.394 68.868 0.115 0.000 1.015 99 T HN 0.553 nan 8.240 nan 0.000 0.563 100 D N 2.600 123.020 120.400 0.033 0.000 2.106 100 D HA -0.082 4.558 4.640 0.000 0.000 0.191 100 D C 1.495 177.817 176.300 0.036 0.000 0.997 100 D CA 1.636 55.652 54.000 0.026 0.000 0.834 100 D CB -0.072 40.735 40.800 0.012 0.000 0.956 100 D HN 0.658 nan 8.370 nan 0.000 0.448 101 S N -0.614 115.094 115.700 0.014 0.000 2.745 101 S HA 0.231 4.701 4.470 0.000 0.000 0.292 101 S C 1.050 175.660 174.600 0.016 0.000 1.133 101 S CA -0.774 57.425 58.200 -0.002 0.000 0.998 101 S CB 0.781 63.915 63.200 -0.110 0.000 1.087 101 S HN 0.314 nan 8.310 nan 0.000 0.551 102 Y N -0.176 120.139 120.300 0.025 0.000 2.421 102 Y HA 0.156 4.706 4.550 0.000 0.000 0.292 102 Y C 1.529 177.444 175.900 0.025 0.000 1.136 102 Y CA 0.439 58.554 58.100 0.025 0.000 1.255 102 Y CB -0.557 37.915 38.460 0.019 0.000 0.991 102 Y HN 0.413 nan 8.280 nan 0.000 0.552 103 I N 1.367 121.656 120.570 -0.468 0.000 2.286 103 I HA -0.085 4.085 4.170 0.000 0.000 0.245 103 I C 2.631 178.687 176.117 -0.101 0.000 1.104 103 I CA 1.316 62.446 61.300 -0.284 0.000 1.397 103 I CB -1.733 36.055 38.000 -0.353 0.000 1.072 103 I HN 0.471 nan 8.210 nan 0.000 0.417 104 G N 1.518 110.272 108.800 -0.077 0.000 2.440 104 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 104 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 104 G C 1.234 176.160 174.900 0.043 0.000 1.154 104 G CA 0.352 45.452 45.100 -0.000 0.000 0.767 104 G HN 0.333 nan 8.290 nan 0.000 0.552 108 V N 0.868 120.773 119.914 -0.015 0.000 2.427 108 V HA -0.210 3.910 4.120 0.000 0.000 0.248 108 V C 2.529 178.580 176.094 -0.071 0.000 1.051 108 V CA 3.084 65.343 62.300 -0.067 0.000 1.048 108 V CB -0.668 31.154 31.823 -0.000 0.000 0.666 108 V HN 0.659 nan 8.190 nan 0.000 0.456 109 T N 0.412 114.954 114.554 -0.020 0.000 2.720 109 T HA -0.152 4.198 4.350 0.000 0.000 0.268 109 T C 1.823 176.506 174.700 -0.028 0.000 1.037 109 T CA 1.807 63.897 62.100 -0.016 0.000 1.144 109 T CB -0.266 68.608 68.868 0.009 0.000 0.864 109 T HN 0.339 nan 8.240 nan 0.000 0.444 110 I N 0.670 121.225 120.570 -0.026 0.000 2.142 110 I HA -0.140 4.030 4.170 0.000 0.000 0.240 110 I C 2.248 178.338 176.117 -0.044 0.000 1.078 110 I CA 1.309 62.593 61.300 -0.027 0.000 1.343 110 I CB -0.399 37.589 38.000 -0.019 0.000 1.046 110 I HN 0.191 nan 8.210 nan 0.000 0.405 111 L N -0.326 120.858 121.223 -0.066 0.000 2.131 111 L HA -0.193 4.147 4.340 0.000 0.000 0.210 111 L C 2.701 179.511 176.870 -0.100 0.000 1.092 111 L CA 1.153 55.941 54.840 -0.086 0.000 0.759 111 L CB -0.596 41.394 42.059 -0.115 0.000 0.903 111 L HN 0.236 nan 8.230 nan 0.000 0.435 112 S N -0.063 115.572 115.700 -0.108 0.000 2.368 112 S HA -0.160 4.311 4.470 0.000 0.000 0.224 112 S C 2.202 176.767 174.600 -0.057 0.000 1.029 112 S CA 1.176 59.319 58.200 -0.095 0.000 0.988 112 S CB -0.100 63.047 63.200 -0.088 0.000 0.838 112 S HN 0.423 nan 8.310 nan 0.000 0.462 113 A N 0.794 123.588 122.820 -0.043 0.000 1.940 113 A HA -0.031 4.289 4.320 0.000 0.000 0.219 113 A C 2.314 179.882 177.584 -0.028 0.000 1.176 113 A CA 1.885 53.905 52.037 -0.028 0.000 0.631 113 A CB -0.995 17.993 19.000 -0.020 0.000 0.814 113 A HN 0.466 nan 8.150 nan 0.000 0.446 114 V N -0.339 119.553 119.914 -0.035 0.000 2.270 114 V HA -0.202 3.918 4.120 0.000 0.000 0.245 114 V C 3.070 179.143 176.094 -0.035 0.000 1.043 114 V CA 1.854 64.135 62.300 -0.033 0.000 1.014 114 V CB -1.275 30.527 31.823 -0.036 0.000 0.645 114 V HN 0.612 nan 8.190 nan 0.000 0.447 115 A N -0.490 122.301 122.820 -0.048 0.000 1.908 115 A HA -0.349 3.971 4.320 0.000 0.000 0.218 115 A C 2.230 179.795 177.584 -0.033 0.000 1.181 115 A CA 2.423 54.431 52.037 -0.048 0.000 0.627 115 A CB -0.599 18.358 19.000 -0.072 0.000 0.818 115 A HN 0.621 nan 8.150 nan 0.000 0.445 116 Q N -0.556 119.226 119.800 -0.029 0.000 2.084 116 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 116 Q C 2.133 178.125 176.000 -0.012 0.000 0.978 116 Q CA 1.901 57.694 55.803 -0.017 0.000 0.844 116 Q CB -0.426 28.303 28.738 -0.015 0.000 0.898 116 Q HN 0.587 nan 8.270 nan 0.000 0.426 117 A N 0.405 123.216 122.820 -0.014 0.000 1.908 117 A HA -0.257 4.063 4.320 0.000 0.000 0.218 117 A C 1.959 179.537 177.584 -0.010 0.000 1.181 117 A CA 1.852 53.882 52.037 -0.011 0.000 0.627 117 A CB -0.808 18.185 19.000 -0.011 0.000 0.818 117 A HN 0.533 nan 8.150 nan 0.000 0.445 118 E N -0.050 120.143 120.200 -0.013 0.000 2.077 118 E HA -0.179 4.171 4.350 0.000 0.000 0.193 118 E C 2.164 178.760 176.600 -0.007 0.000 0.989 118 E CA 1.517 57.911 56.400 -0.011 0.000 0.800 118 E CB -0.268 29.424 29.700 -0.015 0.000 0.746 118 E HN 0.551 nan 8.360 nan 0.000 0.452 119 R N -0.326 120.170 120.500 -0.007 0.000 2.081 119 R HA -0.137 4.203 4.340 0.000 0.000 0.235 119 R C 2.423 178.723 176.300 0.001 0.000 1.131 119 R CA 1.882 57.981 56.100 -0.002 0.000 0.960 119 R CB -0.076 30.224 30.300 -0.000 0.000 0.856 119 R HN 0.320 nan 8.270 nan 0.000 0.436 120 Q N -0.756 119.043 119.800 -0.001 0.000 2.172 120 Q HA -0.157 4.183 4.340 0.000 0.000 0.200 120 Q C 2.073 178.073 176.000 -0.000 0.000 0.964 120 Q CA 1.289 57.092 55.803 0.000 0.000 0.855 120 Q CB -0.044 28.694 28.738 -0.001 0.000 0.918 120 Q HN 0.231 nan 8.270 nan 0.000 0.444 121 R N 0.925 121.424 120.500 -0.001 0.000 2.075 121 R HA -0.107 4.233 4.340 0.000 0.000 0.232 121 R C 1.982 178.282 176.300 -0.000 0.000 1.126 121 R CA 1.190 57.289 56.100 -0.001 0.000 0.963 121 R CB -0.167 30.131 30.300 -0.003 0.000 0.858 121 R HN 0.191 nan 8.270 nan 0.000 0.435 122 I N 0.712 121.282 120.570 0.000 0.000 2.226 122 I HA -0.269 3.901 4.170 0.000 0.000 0.245 122 I C 2.249 178.368 176.117 0.003 0.000 1.100 122 I CA 0.825 62.126 61.300 0.002 0.000 1.374 122 I CB -0.233 37.769 38.000 0.003 0.000 1.057 122 I HN 0.249 nan 8.210 nan 0.000 0.413 123 L N 0.730 121.955 121.223 0.004 0.000 2.083 123 L HA -0.202 4.138 4.340 0.000 0.000 0.209 123 L C 2.348 179.220 176.870 0.004 0.000 1.083 123 L CA 1.898 56.740 54.840 0.005 0.000 0.752 123 L CB -0.435 41.627 42.059 0.005 0.000 0.899 123 L HN 0.178 nan 8.230 nan 0.000 0.433 124 E N -0.626 119.576 120.200 0.003 0.000 2.107 124 E HA -0.203 4.147 4.350 0.000 0.000 0.191 124 E C 2.075 178.676 176.600 0.002 0.000 0.982 124 E CA 0.983 57.384 56.400 0.002 0.000 0.809 124 E CB -0.120 29.581 29.700 0.001 0.000 0.756 124 E HN 0.548 nan 8.360 nan 0.000 0.459 125 R N 0.465 120.966 120.500 0.002 0.000 2.280 125 R HA 0.018 4.358 4.340 0.000 0.000 0.207 125 R C 1.275 177.576 176.300 0.002 0.000 1.043 125 R CA 1.254 57.355 56.100 0.002 0.000 1.006 125 R CB -0.050 30.251 30.300 0.001 0.000 0.885 125 R HN -0.028 nan 8.270 nan 0.000 0.467 126 T N 0.070 114.626 114.554 0.003 0.000 3.004 126 T HA 0.001 4.351 4.350 0.000 0.000 0.243 126 T C 0.688 175.390 174.700 0.004 0.000 1.020 126 T CA 0.318 62.420 62.100 0.004 0.000 1.145 126 T CB -0.205 68.666 68.868 0.004 0.000 0.876 126 T HN 0.241 nan 8.240 nan 0.000 0.449 127 N N 0.000 118.702 118.700 0.004 0.000 1.763 127 N HA 0.000 4.740 4.740 0.000 0.000 0.220 127 N CA 0.000 53.052 53.050 0.004 0.000 0.885 127 N CB 0.000 38.489 38.487 0.004 0.000 1.341 127 N HN 0.000 nan 8.380 nan 0.000 0.667