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 3cg4_1_A DATA FIRST_RESID 4 DATA SEQUENCE HKGDVXIVDD DAHVRIAVKT ILSDAGFHII SADSGGQCID LLKKGFSGVV DATA SEQUENCE LLDIXXPGXD GWDTIRAILD NSLEQGIAIV XLTAKNAPDA KXIGLQEYVV DATA SEQUENCE DYITKPFDNE DLIEKTTFFX GFVRNQ 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.159 175.328 -0.282 0.000 0.993 4 H CA 0.000 55.895 56.048 -0.255 0.000 1.023 4 H CB 0.000 29.468 29.762 -0.489 0.000 1.292 5 K N 1.001 121.182 120.400 -0.365 0.000 2.525 5 K HA 0.328 4.648 4.320 -0.001 0.000 0.192 5 K C 0.343 176.778 176.600 -0.275 0.000 1.029 5 K CA 0.680 56.656 56.287 -0.519 0.000 1.029 5 K CB 0.177 32.052 32.500 -1.042 0.000 0.814 5 K HN 0.855 nan 8.250 nan 0.000 0.503 6 G N 1.218 109.954 108.800 -0.107 0.000 2.392 6 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.677 6 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.677 6 G C -1.942 173.209 174.900 0.418 0.000 1.334 6 G CA -1.070 44.099 45.100 0.116 0.000 0.961 6 G HN 0.017 nan 8.290 nan 0.000 0.616 7 D N -0.070 120.483 120.400 0.255 0.000 2.225 7 D HA 0.603 5.243 4.640 -0.001 0.000 0.248 7 D C 0.562 177.052 176.300 0.316 0.000 1.096 7 D CA 0.016 54.169 54.000 0.255 0.000 0.863 7 D CB 1.917 42.730 40.800 0.020 0.000 1.156 7 D HN 0.436 nan 8.370 nan 0.000 0.450 11 V N 7.126 126.993 119.914 -0.078 0.000 2.313 11 V HA 0.707 4.826 4.120 -0.001 0.000 0.278 11 V C -0.564 175.498 176.094 -0.054 0.000 1.017 11 V CA -0.302 61.950 62.300 -0.080 0.000 0.823 11 V CB 1.166 32.927 31.823 -0.104 0.000 1.010 11 V HN 0.711 nan 8.190 nan 0.000 0.443 12 D N 3.030 123.406 120.400 -0.039 0.000 2.886 12 D HA 0.129 4.768 4.640 -0.001 0.000 0.216 12 D C 0.210 176.497 176.300 -0.022 0.000 1.256 12 D CA -0.284 53.703 54.000 -0.021 0.000 0.844 12 D CB 2.751 43.553 40.800 0.004 0.000 1.669 12 D HN 0.607 nan 8.370 nan 0.000 0.513 13 D N 1.186 121.576 120.400 -0.017 0.000 2.312 13 D HA -0.137 4.503 4.640 -0.001 0.000 0.211 13 D C 0.145 176.438 176.300 -0.012 0.000 0.964 13 D CA 0.293 54.284 54.000 -0.016 0.000 0.877 13 D CB 0.404 41.198 40.800 -0.011 0.000 0.924 13 D HN 0.192 nan 8.370 nan 0.000 0.515 14 D N 0.364 120.762 120.400 -0.003 0.000 2.347 14 D HA 0.319 4.959 4.640 -0.001 0.000 0.235 14 D C 1.020 177.310 176.300 -0.018 0.000 1.149 14 D CA -0.251 53.753 54.000 0.008 0.000 0.850 14 D CB 1.657 42.478 40.800 0.035 0.000 1.061 14 D HN 0.033 nan 8.370 nan 0.000 0.487 15 A N 4.090 126.865 122.820 -0.074 0.000 1.940 15 A HA -0.236 4.084 4.320 -0.001 0.000 0.219 15 A C 1.618 179.101 177.584 -0.169 0.000 1.176 15 A CA 1.551 53.495 52.037 -0.153 0.000 0.631 15 A CB -0.696 18.154 19.000 -0.250 0.000 0.814 15 A HN 0.782 nan 8.150 nan 0.000 0.446 16 H N -1.281 117.781 119.070 -0.014 0.000 2.423 16 H HA -0.020 4.536 4.556 -0.001 0.000 0.297 16 H C 2.025 177.340 175.328 -0.022 0.000 1.075 16 H CA 1.296 57.333 56.048 -0.018 0.000 1.342 16 H CB -0.014 29.734 29.762 -0.023 0.000 1.395 16 H HN 0.289 nan 8.280 nan 0.000 0.530 17 V N 0.812 120.773 119.914 0.077 0.000 2.307 17 V HA -0.233 3.887 4.120 -0.001 0.000 0.245 17 V C 2.245 178.361 176.094 0.037 0.000 1.045 17 V CA 1.770 64.093 62.300 0.038 0.000 1.024 17 V CB -0.344 31.497 31.823 0.030 0.000 0.651 17 V HN 0.394 nan 8.190 nan 0.000 0.449 18 R N -0.200 120.310 120.500 0.016 0.000 2.091 18 R HA -0.116 4.224 4.340 -0.001 0.000 0.238 18 R C 2.269 178.577 176.300 0.013 0.000 1.136 18 R CA 1.776 57.880 56.100 0.008 0.000 0.959 18 R CB -0.538 29.751 30.300 -0.018 0.000 0.856 18 R HN 0.432 nan 8.270 nan 0.000 0.437 19 I N 0.768 121.340 120.570 0.003 0.000 2.179 19 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 19 I C 2.695 178.833 176.117 0.036 0.000 1.088 19 I CA 1.365 62.672 61.300 0.011 0.000 1.357 19 I CB -0.428 37.572 38.000 -0.000 0.000 1.051 19 I HN 0.190 nan 8.210 nan 0.000 0.409 20 A N 0.314 123.161 122.820 0.045 0.000 1.877 20 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 20 A C 2.432 180.056 177.584 0.066 0.000 1.186 20 A CA 1.836 53.901 52.037 0.048 0.000 0.620 20 A CB -1.016 18.000 19.000 0.028 0.000 0.822 20 A HN 0.234 nan 8.150 nan 0.000 0.443 21 V N 0.167 120.128 119.914 0.078 0.000 2.343 21 V HA -0.290 3.830 4.120 -0.001 0.000 0.247 21 V C 2.468 178.613 176.094 0.084 0.000 1.051 21 V CA 2.391 64.753 62.300 0.104 0.000 1.036 21 V CB -0.715 31.175 31.823 0.112 0.000 0.654 21 V HN 0.546 nan 8.190 nan 0.000 0.451 22 K N -0.270 120.169 120.400 0.065 0.000 2.032 22 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 22 K C 2.252 178.898 176.600 0.078 0.000 1.048 22 K CA 2.057 58.383 56.287 0.066 0.000 0.927 22 K CB -0.553 31.972 32.500 0.042 0.000 0.712 22 K HN 0.477 nan 8.250 nan 0.000 0.441 23 T N 1.930 116.524 114.554 0.067 0.000 2.622 23 T HA -0.144 4.205 4.350 -0.001 0.000 0.266 23 T C 1.867 176.620 174.700 0.088 0.000 1.047 23 T CA 1.281 63.422 62.100 0.068 0.000 1.159 23 T CB -0.161 68.740 68.868 0.055 0.000 0.863 23 T HN 0.044 nan 8.240 nan 0.000 0.422 24 I N 1.130 121.757 120.570 0.096 0.000 2.163 24 I HA -0.082 4.088 4.170 -0.001 0.000 0.243 24 I C 2.361 178.568 176.117 0.150 0.000 1.085 24 I CA 1.393 62.761 61.300 0.114 0.000 1.347 24 I CB -1.358 36.714 38.000 0.119 0.000 1.044 24 I HN 0.270 nan 8.210 nan 0.000 0.408 25 L N -0.363 120.955 121.223 0.159 0.000 2.217 25 L HA -0.096 4.243 4.340 -0.001 0.000 0.211 25 L C 2.524 179.590 176.870 0.326 0.000 1.107 25 L CA 0.591 55.578 54.840 0.245 0.000 0.783 25 L CB -0.446 41.686 42.059 0.123 0.000 0.919 25 L HN 0.139 nan 8.230 nan 0.000 0.442 26 S N -0.265 115.562 115.700 0.212 0.000 2.368 26 S HA -0.151 4.319 4.470 -0.001 0.000 0.224 26 S C 1.466 176.155 174.600 0.150 0.000 1.029 26 S CA 1.128 59.437 58.200 0.182 0.000 0.988 26 S CB -0.156 63.113 63.200 0.115 0.000 0.838 26 S HN 0.426 nan 8.310 nan 0.000 0.462 27 D N 1.813 122.290 120.400 0.129 0.000 2.178 27 D HA 0.014 4.654 4.640 -0.001 0.000 0.201 27 D C 1.845 178.208 176.300 0.106 0.000 0.980 27 D CA 1.049 55.109 54.000 0.100 0.000 0.842 27 D CB -0.302 40.550 40.800 0.087 0.000 0.948 27 D HN 0.406 nan 8.370 nan 0.000 0.472 28 A N -0.545 122.372 122.820 0.163 0.000 2.206 28 A HA 0.379 4.699 4.320 -0.001 0.000 0.211 28 A C 1.783 179.385 177.584 0.030 0.000 1.158 28 A CA 1.314 53.450 52.037 0.163 0.000 0.761 28 A CB -0.009 19.182 19.000 0.318 0.000 0.801 28 A HN 0.284 nan 8.150 nan 0.000 0.473 29 G N -2.606 106.215 108.800 0.035 0.000 2.192 29 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.193 29 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.193 29 G C -0.033 174.786 174.900 -0.135 0.000 0.999 29 G CA -0.120 44.919 45.100 -0.101 0.000 0.659 29 G HN 0.277 nan 8.290 nan 0.000 0.503 30 F N 1.026 121.071 119.950 0.158 0.000 2.380 30 F HA 0.624 5.151 4.527 -0.000 0.000 0.321 30 F C 1.153 177.129 175.800 0.293 0.000 1.103 30 F CA -0.518 57.602 58.000 0.200 0.000 1.067 30 F CB 0.739 39.836 39.000 0.161 0.000 1.265 30 F HN 0.021 nan 8.300 nan 0.000 0.517 31 H N 1.555 120.807 119.070 0.302 0.000 2.488 31 H HA 0.517 5.072 4.556 -0.001 0.000 0.322 31 H C -1.023 174.413 175.328 0.179 0.000 1.078 31 H CA -0.765 55.349 56.048 0.111 0.000 1.260 31 H CB 1.306 31.003 29.762 -0.110 0.000 1.425 31 H HN 0.262 nan 8.280 nan 0.000 0.471 32 I N 4.892 125.597 120.570 0.226 0.000 2.465 32 I HA 0.250 4.420 4.170 -0.001 0.000 0.291 32 I C 0.011 176.187 176.117 0.100 0.000 1.014 32 I CA -0.546 60.854 61.300 0.167 0.000 1.093 32 I CB 1.667 39.740 38.000 0.122 0.000 1.267 32 I HN 0.454 nan 8.210 nan 0.000 0.431 33 I N 1.742 122.363 120.570 0.084 0.000 2.797 33 I HA 0.922 5.092 4.170 -0.001 0.000 0.307 33 I C -0.360 175.736 176.117 -0.035 0.000 1.033 33 I CA -0.564 60.747 61.300 0.018 0.000 1.071 33 I CB 2.295 40.307 38.000 0.021 0.000 1.255 33 I HN 0.598 nan 8.210 nan 0.000 0.445 34 S N 2.532 118.204 115.700 -0.046 0.000 2.548 34 S HA 0.934 5.404 4.470 -0.001 0.000 0.286 34 S C -0.698 173.861 174.600 -0.069 0.000 1.098 34 S CA -0.685 57.481 58.200 -0.056 0.000 0.930 34 S CB 1.846 65.025 63.200 -0.034 0.000 1.070 34 S HN 1.211 nan 8.310 nan 0.000 0.480 35 A N 1.443 124.218 122.820 -0.076 0.000 2.422 35 A HA 0.679 4.999 4.320 -0.001 0.000 0.302 35 A C -0.098 177.451 177.584 -0.059 0.000 1.041 35 A CA -0.703 51.290 52.037 -0.073 0.000 0.708 35 A CB 1.217 20.159 19.000 -0.096 0.000 1.257 35 A HN 0.912 nan 8.150 nan 0.000 0.414 36 D N 0.404 120.774 120.400 -0.049 0.000 2.340 36 D HA 0.202 4.841 4.640 -0.001 0.000 0.217 36 D C 0.335 176.612 176.300 -0.038 0.000 1.081 36 D CA 0.804 54.779 54.000 -0.041 0.000 0.842 36 D CB 0.004 40.782 40.800 -0.038 0.000 0.934 36 D HN 0.704 nan 8.370 nan 0.000 0.511 37 S N -3.223 112.451 115.700 -0.043 0.000 2.615 37 S HA 0.519 4.989 4.470 -0.001 0.000 0.268 37 S C 1.048 175.620 174.600 -0.047 0.000 1.146 37 S CA -0.591 57.586 58.200 -0.039 0.000 0.818 37 S CB 0.960 64.142 63.200 -0.030 0.000 1.111 37 S HN -0.031 nan 8.310 nan 0.000 0.465 38 G N 0.499 109.274 108.800 -0.042 0.000 2.408 38 G HA2 0.166 4.126 3.960 -0.001 0.000 0.217 38 G HA3 0.166 4.126 3.960 -0.001 0.000 0.217 38 G C 1.312 176.188 174.900 -0.041 0.000 1.150 38 G CA 0.911 45.984 45.100 -0.045 0.000 0.776 38 G HN 1.288 nan 8.290 nan 0.000 0.542 39 G N 0.079 108.860 108.800 -0.031 0.000 2.446 39 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 39 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 39 G C 1.711 176.590 174.900 -0.035 0.000 1.168 39 G CA 1.192 46.276 45.100 -0.028 0.000 0.771 39 G HN 0.507 nan 8.290 nan 0.000 0.551 40 Q N -0.666 119.110 119.800 -0.040 0.000 2.167 40 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 40 Q C 2.581 178.541 176.000 -0.065 0.000 0.970 40 Q CA 1.312 57.086 55.803 -0.048 0.000 0.855 40 Q CB -0.398 28.311 28.738 -0.047 0.000 0.911 40 Q HN 0.518 nan 8.270 nan 0.000 0.438 41 C N 0.043 119.297 119.300 -0.077 0.000 2.413 41 C HA -0.157 4.303 4.460 -0.001 0.000 0.276 41 C C 2.386 177.324 174.990 -0.087 0.000 1.236 41 C CA 0.506 59.462 59.018 -0.104 0.000 1.735 41 C CB -1.057 26.621 27.740 -0.104 0.000 2.031 41 C HN 0.564 nan 8.230 nan 0.000 0.474 42 I N 1.523 122.057 120.570 -0.060 0.000 2.179 42 I HA -0.125 4.045 4.170 -0.001 0.000 0.242 42 I C 2.276 178.373 176.117 -0.034 0.000 1.088 42 I CA 1.842 63.117 61.300 -0.042 0.000 1.357 42 I CB -1.716 36.265 38.000 -0.031 0.000 1.051 42 I HN 0.398 nan 8.210 nan 0.000 0.409 43 D N 0.828 121.208 120.400 -0.034 0.000 2.116 43 D HA -0.187 4.452 4.640 -0.001 0.000 0.193 43 D C 2.442 178.726 176.300 -0.026 0.000 0.998 43 D CA 1.162 55.147 54.000 -0.026 0.000 0.836 43 D CB -0.316 40.468 40.800 -0.026 0.000 0.951 43 D HN 0.299 nan 8.370 nan 0.000 0.449 44 L N 0.071 121.264 121.223 -0.049 0.000 2.093 44 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 44 L C 2.530 179.383 176.870 -0.028 0.000 1.085 44 L CA 0.496 55.302 54.840 -0.056 0.000 0.755 44 L CB -0.276 41.710 42.059 -0.122 0.000 0.904 44 L HN 0.044 nan 8.230 nan 0.000 0.435 45 L N -0.396 120.806 121.223 -0.036 0.000 2.141 45 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 45 L C 2.481 179.383 176.870 0.052 0.000 1.094 45 L CA 1.145 56.003 54.840 0.030 0.000 0.763 45 L CB -0.380 41.687 42.059 0.013 0.000 0.908 45 L HN 0.198 nan 8.230 nan 0.000 0.437 46 K N 0.290 120.704 120.400 0.023 0.000 2.211 46 K HA -0.146 4.174 4.320 -0.001 0.000 0.203 46 K C 1.872 178.492 176.600 0.032 0.000 1.050 46 K CA 1.020 57.321 56.287 0.023 0.000 0.945 46 K CB 0.007 32.513 32.500 0.009 0.000 0.732 46 K HN 0.294 nan 8.250 nan 0.000 0.451 47 K N 0.028 120.451 120.400 0.039 0.000 2.439 47 K HA 0.017 4.337 4.320 -0.001 0.000 0.197 47 K C 0.280 176.920 176.600 0.066 0.000 1.041 47 K CA 0.465 56.779 56.287 0.045 0.000 0.970 47 K CB 0.353 32.878 32.500 0.042 0.000 0.773 47 K HN 0.259 nan 8.250 nan 0.000 0.479 48 G N 1.734 110.589 108.800 0.092 0.000 3.445 48 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.686 48 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.686 48 G C -1.274 173.743 174.900 0.195 0.000 1.113 48 G CA -0.924 44.241 45.100 0.108 0.000 0.974 48 G HN 0.155 nan 8.290 nan 0.000 0.492 49 F N 2.360 122.320 119.950 0.017 0.000 2.615 49 F HA 0.785 5.311 4.527 -0.000 0.000 0.312 49 F C -0.530 175.285 175.800 0.024 0.000 1.119 49 F CA -0.305 57.711 58.000 0.026 0.000 0.979 49 F CB 2.281 41.294 39.000 0.022 0.000 1.266 49 F HN 0.885 nan 8.300 nan 0.000 0.444 50 S N 3.969 119.195 115.700 -0.790 0.000 2.571 50 S HA 0.933 5.403 4.470 -0.001 0.000 0.284 50 S C -0.418 173.663 174.600 -0.864 0.000 1.128 50 S CA 0.397 58.240 58.200 -0.596 0.000 0.970 50 S CB 1.204 64.243 63.200 -0.267 0.000 1.039 50 S HN 1.774 nan 8.310 nan 0.000 0.485 51 G N 2.054 110.558 108.800 -0.493 0.000 2.334 51 G HA2 0.203 4.163 3.960 -0.001 0.000 0.249 51 G HA3 0.203 4.163 3.960 -0.001 0.000 0.249 51 G C -1.694 173.284 174.900 0.130 0.000 1.327 51 G CA -0.151 44.815 45.100 -0.223 0.000 0.979 51 G HN 1.008 nan 8.290 nan 0.000 0.471 52 V N 0.558 120.609 119.914 0.228 0.000 2.432 52 V HA 0.545 4.665 4.120 -0.001 0.000 0.275 52 V C 0.243 176.482 176.094 0.243 0.000 1.043 52 V CA -0.508 61.914 62.300 0.205 0.000 0.925 52 V CB 1.257 33.144 31.823 0.106 0.000 0.985 52 V HN 0.690 nan 8.190 nan 0.000 0.466 53 V N 6.949 126.943 119.914 0.132 0.000 2.328 53 V HA 0.376 4.496 4.120 -0.001 0.000 0.278 53 V C -0.048 176.008 176.094 -0.064 0.000 1.021 53 V CA -0.442 61.861 62.300 0.005 0.000 0.838 53 V CB 1.343 33.148 31.823 -0.030 0.000 0.999 53 V HN 0.625 nan 8.190 nan 0.000 0.447 54 L N 6.316 127.492 121.223 -0.078 0.000 2.268 54 L HA 0.449 4.789 4.340 -0.001 0.000 0.289 54 L C -0.482 176.325 176.870 -0.104 0.000 1.064 54 L CA -0.315 54.465 54.840 -0.099 0.000 0.824 54 L CB 0.975 42.987 42.059 -0.078 0.000 1.202 54 L HN 0.446 nan 8.230 nan 0.000 0.433 55 L N 3.687 124.829 121.223 -0.135 0.000 2.294 55 L HA 0.403 4.742 4.340 -0.001 0.000 0.283 55 L C -0.248 176.535 176.870 -0.145 0.000 1.015 55 L CA -0.261 54.490 54.840 -0.148 0.000 0.831 55 L CB 1.203 43.150 42.059 -0.188 0.000 1.217 55 L HN 0.358 nan 8.230 nan 0.000 0.420 56 D N 4.550 124.891 120.400 -0.098 0.000 2.450 56 D HA 0.104 4.744 4.640 -0.001 0.000 0.247 56 D C 0.564 176.788 176.300 -0.126 0.000 1.162 56 D CA 0.282 54.239 54.000 -0.072 0.000 0.879 56 D CB 0.545 41.323 40.800 -0.036 0.000 1.163 56 D HN 0.468 nan 8.370 nan 0.000 0.472 64 G N -0.462 108.247 108.800 -0.152 0.000 2.442 64 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.219 64 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.219 64 G C 0.884 175.613 174.900 -0.284 0.000 1.141 64 G CA 0.873 45.795 45.100 -0.297 0.000 0.763 64 G HN 0.532 nan 8.290 nan 0.000 0.554 65 W N 0.991 122.302 121.300 0.017 0.000 2.407 65 W HA 0.073 4.733 4.660 -0.000 0.000 0.305 65 W C 2.379 178.901 176.519 0.005 0.000 1.196 65 W CA 0.394 57.750 57.345 0.018 0.000 1.311 65 W CB -0.015 29.462 29.460 0.029 0.000 1.135 65 W HN 0.072 nan 8.180 nan 0.000 0.514 66 D N -0.144 120.383 120.400 0.211 0.000 2.149 66 D HA -0.163 4.477 4.640 -0.001 0.000 0.198 66 D C 1.946 178.281 176.300 0.057 0.000 0.990 66 D CA 2.123 56.190 54.000 0.111 0.000 0.839 66 D CB -0.835 40.009 40.800 0.074 0.000 0.948 66 D HN 0.135 nan 8.370 nan 0.000 0.460 67 T N 1.354 115.920 114.554 0.021 0.000 2.708 67 T HA -0.068 4.282 4.350 -0.001 0.000 0.266 67 T C 2.283 176.974 174.700 -0.016 0.000 1.037 67 T CA 0.511 62.600 62.100 -0.019 0.000 1.146 67 T CB -0.176 68.656 68.868 -0.060 0.000 0.865 67 T HN 0.172 nan 8.240 nan 0.000 0.435 68 I N 0.781 121.353 120.570 0.004 0.000 2.208 68 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 68 I C 2.839 178.959 176.117 0.005 0.000 1.097 68 I CA 1.311 62.620 61.300 0.015 0.000 1.363 68 I CB -0.389 37.670 38.000 0.098 0.000 1.051 68 I HN 0.147 nan 8.210 nan 0.000 0.413 69 R N 1.214 121.744 120.500 0.050 0.000 2.091 69 R HA -0.192 4.148 4.340 -0.001 0.000 0.238 69 R C 2.381 178.674 176.300 -0.011 0.000 1.136 69 R CA 1.709 57.823 56.100 0.023 0.000 0.959 69 R CB -0.254 30.076 30.300 0.051 0.000 0.856 69 R HN 0.361 nan 8.270 nan 0.000 0.437 70 A N 0.839 123.655 122.820 -0.006 0.000 1.933 70 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 70 A C 2.143 179.705 177.584 -0.036 0.000 1.175 70 A CA 1.347 53.373 52.037 -0.018 0.000 0.628 70 A CB -0.472 18.520 19.000 -0.014 0.000 0.814 70 A HN 0.372 nan 8.150 nan 0.000 0.444 71 I N -0.328 120.213 120.570 -0.048 0.000 2.163 71 I HA -0.289 3.881 4.170 -0.001 0.000 0.243 71 I C 2.395 178.457 176.117 -0.092 0.000 1.085 71 I CA 1.301 62.563 61.300 -0.063 0.000 1.347 71 I CB -0.362 37.597 38.000 -0.068 0.000 1.044 71 I HN 0.307 nan 8.210 nan 0.000 0.408 72 L N 0.093 121.235 121.223 -0.134 0.000 2.046 72 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 72 L C 2.171 178.987 176.870 -0.089 0.000 1.077 72 L CA 1.248 55.988 54.840 -0.167 0.000 0.747 72 L CB -0.770 41.154 42.059 -0.224 0.000 0.896 72 L HN 0.244 nan 8.230 nan 0.000 0.432 73 D N 0.048 120.414 120.400 -0.058 0.000 2.182 73 D HA -0.164 4.476 4.640 -0.001 0.000 0.201 73 D C 1.633 177.916 176.300 -0.028 0.000 0.986 73 D CA 1.104 55.084 54.000 -0.033 0.000 0.847 73 D CB -0.233 40.554 40.800 -0.021 0.000 0.942 73 D HN 0.335 nan 8.370 nan 0.000 0.467 74 N N 0.015 118.697 118.700 -0.031 0.000 2.336 74 N HA -0.008 4.732 4.740 -0.001 0.000 0.189 74 N C -0.287 175.211 175.510 -0.021 0.000 1.113 74 N CA 0.150 53.187 53.050 -0.021 0.000 0.858 74 N CB 0.622 39.098 38.487 -0.018 0.000 0.970 74 N HN -0.155 nan 8.380 nan 0.000 0.471 75 S N 0.265 115.946 115.700 -0.032 0.000 3.641 75 S HA -0.146 4.324 4.470 -0.001 0.000 0.346 75 S C 0.759 175.348 174.600 -0.017 0.000 1.074 75 S CA 0.261 58.445 58.200 -0.027 0.000 1.026 75 S CB -1.797 61.396 63.200 -0.012 0.000 0.908 75 S HN 0.391 nan 8.310 nan 0.000 0.479 76 L N 0.585 121.793 121.223 -0.025 0.000 2.769 76 L HA 0.147 4.487 4.340 -0.001 0.000 0.240 76 L C 2.163 179.039 176.870 0.010 0.000 1.163 76 L CA 0.162 55.002 54.840 -0.000 0.000 0.962 76 L CB -0.026 42.035 42.059 0.002 0.000 1.258 76 L HN 0.398 nan 8.230 nan 0.000 0.513 77 E N -0.399 119.793 120.200 -0.013 0.000 2.435 77 E HA -0.054 4.296 4.350 -0.001 0.000 0.195 77 E C 0.209 176.855 176.600 0.078 0.000 1.029 77 E CA 0.174 56.583 56.400 0.015 0.000 0.865 77 E CB 0.143 29.796 29.700 -0.079 0.000 0.833 77 E HN 0.335 nan 8.360 nan 0.000 0.510 78 Q N 0.625 120.460 119.800 0.057 0.000 2.332 78 Q HA 0.307 4.647 4.340 -0.001 0.000 0.263 78 Q C 0.821 176.844 176.000 0.038 0.000 0.979 78 Q CA 1.001 56.835 55.803 0.051 0.000 0.885 78 Q CB 0.909 29.666 28.738 0.031 0.000 1.218 78 Q HN 0.436 nan 8.270 nan 0.000 0.405 79 G N 2.060 110.868 108.800 0.013 0.000 2.148 79 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.254 79 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.254 79 G C 0.171 175.073 174.900 0.004 0.000 0.981 79 G CA 0.575 45.661 45.100 -0.023 0.000 0.670 79 G HN 0.664 nan 8.290 nan 0.000 0.528 80 I N -2.972 117.644 120.570 0.077 0.000 2.892 80 I HA 0.923 5.093 4.170 -0.001 0.000 0.306 80 I C -0.093 176.126 176.117 0.169 0.000 1.078 80 I CA -1.264 60.121 61.300 0.142 0.000 1.032 80 I CB 2.476 40.605 38.000 0.216 0.000 1.229 80 I HN 0.539 nan 8.210 nan 0.000 0.435 81 A N 5.674 128.606 122.820 0.186 0.000 2.319 81 A HA 0.769 5.088 4.320 -0.001 0.000 0.310 81 A C -0.755 176.855 177.584 0.043 0.000 1.152 81 A CA -0.531 51.617 52.037 0.184 0.000 0.783 81 A CB 0.726 19.912 19.000 0.310 0.000 1.184 81 A HN 0.691 nan 8.150 nan 0.000 0.474 82 I N 3.509 124.055 120.570 -0.039 0.000 2.304 82 I HA 0.379 4.549 4.170 -0.001 0.000 0.291 82 I C -0.146 175.809 176.117 -0.270 0.000 1.018 82 I CA -0.413 60.817 61.300 -0.116 0.000 1.260 82 I CB 1.325 39.273 38.000 -0.088 0.000 1.390 82 I HN 0.346 nan 8.210 nan 0.000 0.475 86 T N 1.084 115.707 114.554 0.116 0.000 2.762 86 T HA 0.989 5.339 4.350 -0.001 0.000 0.272 86 T C -0.942 173.818 174.700 0.100 0.000 0.982 86 T CA 0.239 62.407 62.100 0.113 0.000 1.013 86 T CB 2.193 71.156 68.868 0.158 0.000 1.309 86 T HN 0.851 nan 8.240 nan 0.000 0.572 87 A N 0.258 123.123 122.820 0.075 0.000 2.599 87 A HA 0.594 4.913 4.320 -0.001 0.000 0.290 87 A C 0.561 178.170 177.584 0.042 0.000 1.101 87 A CA -0.543 51.530 52.037 0.060 0.000 0.674 87 A CB 0.895 19.927 19.000 0.052 0.000 1.277 87 A HN 0.822 nan 8.150 nan 0.000 0.419 88 K N 0.287 120.706 120.400 0.031 0.000 2.103 88 K HA -0.094 4.225 4.320 -0.001 0.000 0.207 88 K C 0.011 176.624 176.600 0.021 0.000 1.048 88 K CA 1.414 57.712 56.287 0.019 0.000 0.930 88 K CB -0.043 32.466 32.500 0.014 0.000 0.716 88 K HN 0.535 nan 8.250 nan 0.000 0.444 89 N N 1.074 119.791 118.700 0.028 0.000 2.994 89 N HA 0.138 4.877 4.740 -0.001 0.000 0.306 89 N C -1.006 174.534 175.510 0.049 0.000 1.348 89 N CA 0.010 53.079 53.050 0.032 0.000 1.109 89 N CB 0.821 39.324 38.487 0.026 0.000 1.415 89 N HN 0.114 nan 8.380 nan 0.000 0.529 90 A N 1.768 124.625 122.820 0.063 0.000 2.363 90 A HA 0.425 4.745 4.320 -0.001 0.000 0.270 90 A C -1.884 175.780 177.584 0.133 0.000 1.121 90 A CA -1.017 51.083 52.037 0.105 0.000 0.800 90 A CB 0.193 19.270 19.000 0.128 0.000 1.052 90 A HN 0.131 nan 8.150 nan 0.000 0.493 91 P HA 0.190 nan 4.420 nan 0.000 0.271 91 P C -0.923 176.523 177.300 0.244 0.000 1.218 91 P CA -0.247 62.960 63.100 0.179 0.000 0.780 91 P CB 0.662 32.479 31.700 0.196 0.000 0.901 92 D N 0.283 120.723 120.400 0.067 0.000 2.313 92 D HA 0.298 4.937 4.640 -0.001 0.000 0.247 92 D C 0.376 176.447 176.300 -0.381 0.000 1.094 92 D CA -0.030 53.895 54.000 -0.124 0.000 0.925 92 D CB 0.727 41.449 40.800 -0.130 0.000 1.188 92 D HN 0.371 nan 8.370 nan 0.000 0.430 93 A N 1.891 124.087 122.820 -1.040 0.000 2.477 93 A HA 0.208 4.528 4.320 -0.001 0.000 0.246 93 A C 0.740 178.080 177.584 -0.408 0.000 1.078 93 A CA -0.160 51.266 52.037 -1.018 0.000 0.770 93 A CB 0.038 18.200 19.000 -1.396 0.000 1.011 93 A HN 0.555 nan 8.150 nan 0.000 0.494 97 G N 3.970 112.748 108.800 -0.037 0.000 2.176 97 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.232 97 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.232 97 G C 0.605 175.563 174.900 0.098 0.000 0.986 97 G CA 0.262 45.376 45.100 0.024 0.000 0.643 97 G HN 0.574 nan 8.290 nan 0.000 0.522 98 L N -0.029 121.245 121.223 0.086 0.000 2.187 98 L HA -0.132 4.207 4.340 -0.001 0.000 0.213 98 L C 2.923 180.005 176.870 0.353 0.000 1.100 98 L CA 1.947 56.931 54.840 0.240 0.000 0.765 98 L CB -0.325 41.894 42.059 0.267 0.000 0.904 98 L HN 0.335 nan 8.230 nan 0.000 0.437 99 Q N -0.338 119.601 119.800 0.231 0.000 2.297 99 Q HA -0.250 4.089 4.340 -0.001 0.000 0.208 99 Q C 1.942 178.030 176.000 0.147 0.000 0.981 99 Q CA 1.132 57.099 55.803 0.275 0.000 0.876 99 Q CB -0.200 28.645 28.738 0.178 0.000 0.921 99 Q HN 0.296 nan 8.270 nan 0.000 0.446 100 E N -0.418 119.831 120.200 0.082 0.000 2.209 100 E HA -0.182 4.168 4.350 -0.001 0.000 0.196 100 E C 0.331 176.752 176.600 -0.298 0.000 0.993 100 E CA 1.175 57.506 56.400 -0.115 0.000 0.819 100 E CB -0.042 29.555 29.700 -0.173 0.000 0.745 100 E HN 0.547 nan 8.360 nan 0.000 0.477 101 Y N -1.188 119.145 120.300 0.055 0.000 2.524 101 Y HA 0.266 4.816 4.550 -0.001 0.000 0.266 101 Y C -0.256 175.624 175.900 -0.035 0.000 1.180 101 Y CA -0.296 57.821 58.100 0.028 0.000 1.244 101 Y CB 0.876 39.365 38.460 0.048 0.000 1.125 101 Y HN -0.214 nan 8.280 nan 0.000 0.524 102 V N 1.307 121.220 119.914 -0.001 0.000 2.370 102 V HA 0.094 4.213 4.120 -0.001 0.000 0.283 102 V C 0.997 176.919 176.094 -0.285 0.000 1.023 102 V CA -0.563 61.625 62.300 -0.187 0.000 0.857 102 V CB 1.419 33.077 31.823 -0.274 0.000 0.985 102 V HN 0.181 nan 8.190 nan 0.000 0.443 103 V N 0.213 119.875 119.914 -0.422 0.000 3.052 103 V HA 0.313 4.432 4.120 -0.001 0.000 0.254 103 V C 0.430 176.156 176.094 -0.613 0.000 1.100 103 V CA 1.129 63.089 62.300 -0.566 0.000 1.112 103 V CB 0.104 31.407 31.823 -0.867 0.000 0.738 103 V HN 0.829 nan 8.190 nan 0.000 0.469 104 D N -2.652 117.373 120.400 -0.624 0.000 2.755 104 D HA 0.388 5.027 4.640 -0.001 0.000 0.277 104 D C -2.017 174.013 176.300 -0.451 0.000 1.261 104 D CA -0.515 53.262 54.000 -0.372 0.000 0.759 104 D CB 1.408 42.036 40.800 -0.286 0.000 1.279 104 D HN 0.117 nan 8.370 nan 0.000 0.420 105 Y N -0.091 120.155 120.300 -0.089 0.000 2.499 105 Y HA 0.656 5.206 4.550 -0.000 0.000 0.347 105 Y C -0.132 175.724 175.900 -0.074 0.000 0.987 105 Y CA -0.815 57.239 58.100 -0.077 0.000 1.044 105 Y CB 1.942 40.387 38.460 -0.025 0.000 1.245 105 Y HN 0.139 nan 8.280 nan 0.000 0.461 106 I N 2.205 122.801 120.570 0.043 0.000 2.436 106 I HA 0.312 4.481 4.170 -0.001 0.000 0.289 106 I C -0.646 175.511 176.117 0.067 0.000 1.010 106 I CA -0.685 60.588 61.300 -0.044 0.000 1.098 106 I CB 1.954 39.742 38.000 -0.354 0.000 1.266 106 I HN 0.570 nan 8.210 nan 0.000 0.434 107 T N 5.901 120.527 114.554 0.120 0.000 2.780 107 T HA 0.236 4.585 4.350 -0.001 0.000 0.294 107 T C 0.091 174.959 174.700 0.280 0.000 0.949 107 T CA -0.548 61.649 62.100 0.161 0.000 1.074 107 T CB 0.557 69.487 68.868 0.103 0.000 0.910 107 T HN 0.400 nan 8.240 nan 0.000 0.501 108 K N 4.324 124.878 120.400 0.257 0.000 2.298 108 K HA 0.294 4.613 4.320 -0.001 0.000 0.280 108 K C -1.974 174.674 176.600 0.080 0.000 1.032 108 K CA -1.455 54.947 56.287 0.191 0.000 0.958 108 K CB 0.421 32.989 32.500 0.113 0.000 0.978 108 K HN 0.412 nan 8.250 nan 0.000 0.472 109 P HA 0.158 nan 4.420 nan 0.000 0.278 109 P C -1.079 176.242 177.300 0.035 0.000 1.238 109 P CA -0.319 62.737 63.100 -0.074 0.000 0.794 109 P CB 0.425 32.071 31.700 -0.090 0.000 0.955 110 F N -1.075 118.885 119.950 0.017 0.000 2.593 110 F HA 0.580 5.106 4.527 -0.001 0.000 0.320 110 F C -0.355 175.457 175.800 0.020 0.000 1.060 110 F CA -1.336 56.676 58.000 0.020 0.000 0.940 110 F CB 0.759 39.774 39.000 0.025 0.000 1.268 110 F HN 0.050 nan 8.300 nan 0.000 0.475 111 D N 1.092 121.661 120.400 0.280 0.000 2.312 111 D HA 0.137 4.776 4.640 -0.001 0.000 0.248 111 D C 0.537 176.990 176.300 0.255 0.000 1.086 111 D CA -0.130 53.977 54.000 0.178 0.000 0.948 111 D CB 1.011 41.880 40.800 0.116 0.000 1.162 111 D HN 0.548 nan 8.370 nan 0.000 0.446 112 N N 1.013 119.812 118.700 0.166 0.000 2.104 112 N HA -0.190 4.549 4.740 -0.001 0.000 0.190 112 N C 1.429 177.024 175.510 0.142 0.000 1.024 112 N CA 0.957 54.106 53.050 0.165 0.000 0.853 112 N CB -0.001 38.552 38.487 0.110 0.000 1.008 112 N HN 0.445 nan 8.380 nan 0.000 0.424 113 E N 1.124 121.391 120.200 0.111 0.000 2.106 113 E HA -0.128 4.222 4.350 -0.001 0.000 0.192 113 E C 1.323 177.970 176.600 0.077 0.000 0.984 113 E CA 0.839 57.291 56.400 0.087 0.000 0.806 113 E CB -0.384 29.356 29.700 0.066 0.000 0.750 113 E HN 0.187 nan 8.360 nan 0.000 0.458 114 D N -0.677 119.775 120.400 0.087 0.000 2.117 114 D HA -0.150 4.490 4.640 -0.001 0.000 0.197 114 D C 1.941 178.238 176.300 -0.004 0.000 0.987 114 D CA 0.768 54.797 54.000 0.048 0.000 0.829 114 D CB -0.218 40.623 40.800 0.068 0.000 0.961 114 D HN 0.241 nan 8.370 nan 0.000 0.460 115 L N 0.494 121.724 121.223 0.010 0.000 1.989 115 L HA -0.117 4.223 4.340 -0.001 0.000 0.211 115 L C 2.277 179.136 176.870 -0.017 0.000 1.071 115 L CA 1.582 56.380 54.840 -0.070 0.000 0.749 115 L CB -0.618 41.489 42.059 0.080 0.000 0.890 115 L HN 0.123 nan 8.230 nan 0.000 0.431 116 I N -0.600 120.003 120.570 0.055 0.000 2.202 116 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 116 I C 2.544 178.722 176.117 0.102 0.000 1.091 116 I CA 1.616 62.974 61.300 0.097 0.000 1.368 116 I CB -0.425 37.664 38.000 0.148 0.000 1.058 116 I HN 0.457 nan 8.210 nan 0.000 0.410 117 E N 1.641 121.887 120.200 0.075 0.000 2.058 117 E HA -0.275 4.074 4.350 -0.001 0.000 0.194 117 E C 2.142 178.789 176.600 0.079 0.000 0.997 117 E CA 1.550 57.988 56.400 0.064 0.000 0.801 117 E CB 0.070 29.782 29.700 0.020 0.000 0.746 117 E HN 0.403 nan 8.360 nan 0.000 0.450 118 K N -0.370 120.074 120.400 0.074 0.000 2.062 118 K HA -0.059 4.261 4.320 -0.001 0.000 0.205 118 K C 2.321 179.066 176.600 0.243 0.000 1.051 118 K CA 1.628 58.022 56.287 0.178 0.000 0.941 118 K CB -0.152 32.441 32.500 0.154 0.000 0.719 118 K HN 0.144 nan 8.250 nan 0.000 0.440 119 T N 1.052 115.652 114.554 0.078 0.000 2.684 119 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 119 T C 2.150 176.889 174.700 0.065 0.000 1.036 119 T CA 2.102 64.183 62.100 -0.031 0.000 1.148 119 T CB -0.533 68.123 68.868 -0.353 0.000 0.863 119 T HN 0.495 nan 8.240 nan 0.000 0.436 120 T N 0.740 115.400 114.554 0.178 0.000 2.746 120 T HA -0.096 4.253 4.350 -0.001 0.000 0.267 120 T C 1.739 176.552 174.700 0.189 0.000 1.039 120 T CA 0.926 63.215 62.100 0.315 0.000 1.142 120 T CB -0.861 68.190 68.868 0.304 0.000 0.866 120 T HN 0.279 nan 8.240 nan 0.000 0.444 121 F N 1.838 121.759 119.950 -0.048 0.000 2.102 121 F HA 0.181 4.707 4.527 -0.001 0.000 0.298 121 F C 0.713 176.340 175.800 -0.287 0.000 1.105 121 F CA -0.011 57.842 58.000 -0.245 0.000 1.239 121 F CB -0.494 38.219 39.000 -0.479 0.000 0.991 121 F HN 0.059 nan 8.300 nan 0.000 0.474 125 F N 2.588 122.394 119.950 -0.239 0.000 2.095 125 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 125 F C 2.447 178.210 175.800 -0.062 0.000 1.104 125 F CA 2.391 60.300 58.000 -0.153 0.000 1.232 125 F CB -0.275 38.670 39.000 -0.092 0.000 0.987 125 F HN 0.016 nan 8.300 nan 0.000 0.475 126 V N 0.478 120.288 119.914 -0.174 0.000 2.295 126 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 126 V C 2.545 178.506 176.094 -0.220 0.000 1.049 126 V CA 2.282 64.433 62.300 -0.249 0.000 1.024 126 V CB -0.737 31.047 31.823 -0.065 0.000 0.648 126 V HN 0.227 nan 8.190 nan 0.000 0.447 127 R N 0.441 120.855 120.500 -0.144 0.000 2.115 127 R HA -0.084 4.256 4.340 -0.001 0.000 0.230 127 R C 2.148 178.367 176.300 -0.135 0.000 1.111 127 R CA 1.366 57.391 56.100 -0.125 0.000 0.976 127 R CB -0.301 29.943 30.300 -0.094 0.000 0.870 127 R HN 0.546 nan 8.270 nan 0.000 0.445 128 N N -0.201 118.407 118.700 -0.152 0.000 2.135 128 N HA -0.068 4.671 4.740 -0.001 0.000 0.186 128 N C 0.336 175.744 175.510 -0.170 0.000 1.027 128 N CA 0.960 53.928 53.050 -0.136 0.000 0.849 128 N CB 0.021 38.444 38.487 -0.106 0.000 1.002 128 N HN 0.222 nan 8.380 nan 0.000 0.425 129 Q N 0.000 119.629 119.800 -0.285 0.000 2.315 129 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 129 Q CA 0.000 55.625 55.803 -0.296 0.000 1.022 129 Q CB 0.000 28.445 28.738 -0.488 0.000 1.108 129 Q HN 0.000 nan 8.270 nan 0.000 0.481