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 1ihj_1_A DATA FIRST_RESID 12 DATA SEQUENCE GELIHMVTLD KTGKKSFGIC IVRGEVKDSP NTKTTGIFIK GIVPDSPAHL DATA SEQUENCE CGRLKVGDRI LSLNGKDVRN STEQAVIDLI KEADFKIELE IQTF 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.892 3.960 -0.113 0.000 0.244 12 G C 0.000 174.908 174.900 0.013 0.000 0.946 12 G CA 0.000 45.106 45.100 0.010 0.000 0.502 13 E N -0.035 120.176 120.200 0.019 0.000 2.239 13 E HA 0.788 5.070 4.350 -0.113 0.000 0.261 13 E C -1.040 175.575 176.600 0.025 0.000 1.016 13 E CA -0.953 55.463 56.400 0.027 0.000 0.882 13 E CB 2.766 32.488 29.700 0.035 0.000 1.190 13 E HN 0.365 nan 8.360 nan 0.000 0.415 14 L N 0.984 122.232 121.223 0.041 0.000 2.545 14 L HA 0.424 4.696 4.340 -0.113 0.000 0.258 14 L C -1.871 175.067 176.870 0.112 0.000 0.942 14 L CA -0.225 54.644 54.840 0.050 0.000 0.855 14 L CB 1.838 43.904 42.059 0.012 0.000 1.374 14 L HN 0.523 nan 8.230 nan 0.000 0.411 15 I N 5.402 126.029 120.570 0.095 0.000 2.336 15 I HA 0.473 4.576 4.170 -0.113 0.000 0.292 15 I C -0.631 175.577 176.117 0.152 0.000 0.991 15 I CA -0.496 60.860 61.300 0.093 0.000 1.227 15 I CB 0.919 38.932 38.000 0.022 0.000 1.366 15 I HN 0.666 nan 8.210 nan 0.000 0.466 16 H N 5.688 124.743 119.070 -0.025 0.000 2.960 16 H HA 0.583 5.082 4.556 -0.096 0.000 0.338 16 H C -1.565 173.745 175.328 -0.029 0.000 1.261 16 H CA -1.404 54.630 56.048 -0.022 0.000 1.136 16 H CB 1.517 31.270 29.762 -0.016 0.000 1.875 16 H HN 0.253 nan 8.280 nan 0.000 0.550 17 M N 1.677 121.245 119.600 -0.052 0.000 2.336 17 M HA 0.437 4.849 4.480 -0.113 0.000 0.342 17 M C -0.742 175.503 176.300 -0.092 0.000 1.128 17 M CA -0.990 54.238 55.300 -0.120 0.000 1.016 17 M CB 1.721 34.290 32.600 -0.051 0.000 1.665 17 M HN 0.407 nan 8.290 nan 0.000 0.445 18 V N 2.126 121.959 119.914 -0.135 0.000 2.577 18 V HA 0.471 4.523 4.120 -0.113 0.000 0.303 18 V C -0.283 175.768 176.094 -0.072 0.000 1.042 18 V CA -0.583 61.675 62.300 -0.070 0.000 0.872 18 V CB 2.303 34.078 31.823 -0.079 0.000 0.998 18 V HN 0.889 nan 8.190 nan 0.000 0.423 19 T N 6.583 121.115 114.554 -0.038 0.000 2.771 19 T HA 0.678 4.960 4.350 -0.113 0.000 0.281 19 T C -0.434 174.264 174.700 -0.004 0.000 0.982 19 T CA -0.243 61.829 62.100 -0.045 0.000 0.978 19 T CB 0.768 69.614 68.868 -0.037 0.000 0.930 19 T HN 0.343 nan 8.240 nan 0.000 0.447 20 L N 3.088 124.311 121.223 0.001 0.000 2.329 20 L HA 0.581 4.853 4.340 -0.113 0.000 0.279 20 L C -0.287 176.723 176.870 0.234 0.000 1.014 20 L CA -0.913 54.002 54.840 0.125 0.000 0.814 20 L CB 1.698 43.865 42.059 0.181 0.000 1.257 20 L HN 0.516 nan 8.230 nan 0.000 0.424 21 D N 2.381 122.924 120.400 0.238 0.000 2.481 21 D HA 0.143 4.715 4.640 -0.113 0.000 0.246 21 D C 0.077 176.480 176.300 0.172 0.000 1.109 21 D CA -0.477 53.669 54.000 0.244 0.000 0.845 21 D CB 1.704 42.632 40.800 0.214 0.000 1.160 21 D HN 0.584 nan 8.370 nan 0.000 0.534 22 K N 1.334 121.748 120.400 0.024 0.000 2.469 22 K HA 0.146 4.398 4.320 -0.113 0.000 0.201 22 K C 0.142 176.697 176.600 -0.076 0.000 1.028 22 K CA -0.293 55.870 56.287 -0.206 0.000 1.170 22 K CB -0.100 31.934 32.500 -0.776 0.000 0.874 22 K HN 0.077 nan 8.250 nan 0.000 0.507 23 T N 1.978 116.567 114.554 0.059 0.000 2.822 23 T HA 0.133 4.415 4.350 -0.113 0.000 0.288 23 T C 1.186 175.877 174.700 -0.015 0.000 0.991 23 T CA 1.296 63.409 62.100 0.021 0.000 1.176 23 T CB 0.617 69.505 68.868 0.033 0.000 0.951 23 T HN 0.708 nan 8.240 nan 0.000 0.526 24 G N 2.791 111.568 108.800 -0.038 0.000 2.179 24 G HA2 -0.201 3.691 3.960 -0.113 0.000 0.260 24 G HA3 -0.201 3.691 3.960 -0.113 0.000 0.260 24 G C 0.071 174.950 174.900 -0.035 0.000 0.977 24 G CA -0.093 44.987 45.100 -0.033 0.000 0.641 24 G HN 0.587 nan 8.290 nan 0.000 0.533 25 K N -0.388 119.979 120.400 -0.055 0.000 2.385 25 K HA 0.512 4.765 4.320 -0.113 0.000 0.248 25 K C 0.778 177.323 176.600 -0.091 0.000 0.955 25 K CA -1.036 55.214 56.287 -0.062 0.000 0.816 25 K CB 1.495 33.959 32.500 -0.061 0.000 1.250 25 K HN -0.085 nan 8.250 nan 0.000 0.434 26 K N 0.476 120.835 120.400 -0.068 0.000 2.148 26 K HA -0.032 4.220 4.320 -0.113 0.000 0.204 26 K C 0.987 177.526 176.600 -0.102 0.000 1.050 26 K CA 0.949 57.196 56.287 -0.067 0.000 0.942 26 K CB 0.077 32.556 32.500 -0.035 0.000 0.724 26 K HN 0.819 nan 8.250 nan 0.000 0.446 27 S N -2.280 113.341 115.700 -0.132 0.000 2.661 27 S HA 0.319 4.721 4.470 -0.113 0.000 0.268 27 S C 0.458 174.933 174.600 -0.208 0.000 1.162 27 S CA -0.831 57.267 58.200 -0.171 0.000 0.817 27 S CB -0.129 63.057 63.200 -0.023 0.000 1.141 27 S HN -0.052 nan 8.310 nan 0.000 0.477 28 F N 1.291 121.257 119.950 0.027 0.000 2.325 28 F HA 0.351 4.859 4.527 -0.031 0.000 0.299 28 F C 2.228 178.046 175.800 0.031 0.000 1.090 28 F CA 1.143 59.159 58.000 0.027 0.000 1.392 28 F CB -0.277 38.732 39.000 0.014 0.000 1.053 28 F HN 1.136 nan 8.300 nan 0.000 0.521 29 G N 1.315 110.222 108.800 0.179 0.000 2.140 29 G HA2 -0.251 3.641 3.960 -0.113 0.000 0.211 29 G HA3 -0.251 3.641 3.960 -0.113 0.000 0.211 29 G C 0.049 175.011 174.900 0.103 0.000 1.013 29 G CA 0.060 45.229 45.100 0.114 0.000 0.705 29 G HN 0.472 nan 8.290 nan 0.000 0.508 30 I N -2.596 118.041 120.570 0.113 0.000 2.474 30 I HA 0.798 4.900 4.170 -0.113 0.000 0.294 30 I C 0.042 176.195 176.117 0.059 0.000 1.005 30 I CA -1.414 59.931 61.300 0.075 0.000 1.113 30 I CB 2.038 40.072 38.000 0.058 0.000 1.289 30 I HN 0.012 nan 8.210 nan 0.000 0.436 31 C N 6.816 126.144 119.300 0.046 0.000 2.379 31 C HA 0.755 5.147 4.460 -0.113 0.000 0.323 31 C C 0.212 175.228 174.990 0.043 0.000 1.262 31 C CA -0.559 58.483 59.018 0.040 0.000 1.581 31 C CB 0.764 28.523 27.740 0.032 0.000 2.221 31 C HN 0.797 nan 8.230 nan 0.000 0.497 32 I N 1.864 122.459 120.570 0.042 0.000 2.957 32 I HA 1.004 5.106 4.170 -0.113 0.000 0.310 32 I C -0.656 175.497 176.117 0.060 0.000 1.063 32 I CA -0.734 60.597 61.300 0.053 0.000 1.033 32 I CB 1.959 39.980 38.000 0.035 0.000 1.230 32 I HN 0.498 nan 8.210 nan 0.000 0.447 33 V N 0.162 120.132 119.914 0.092 0.000 3.120 33 V HA 0.604 4.656 4.120 -0.113 0.000 0.303 33 V C -0.691 175.488 176.094 0.141 0.000 1.238 33 V CA -0.958 61.395 62.300 0.088 0.000 1.008 33 V CB 1.907 33.767 31.823 0.063 0.000 1.064 33 V HN 0.875 nan 8.190 nan 0.000 0.434 34 R N 1.232 121.795 120.500 0.106 0.000 2.438 34 R HA 0.733 5.005 4.340 -0.113 0.000 0.287 34 R C 0.294 176.678 176.300 0.140 0.000 1.077 34 R CA 0.590 56.771 56.100 0.135 0.000 1.034 34 R CB 1.403 31.749 30.300 0.076 0.000 0.993 34 R HN 1.257 nan 8.270 nan 0.000 0.459 35 G N 0.861 109.805 108.800 0.240 0.000 2.721 35 G HA2 0.498 4.390 3.960 -0.113 0.000 0.296 35 G HA3 0.498 4.390 3.960 -0.113 0.000 0.296 35 G C -1.544 173.395 174.900 0.066 0.000 1.383 35 G CA -0.668 44.430 45.100 -0.004 0.000 0.788 35 G HN 0.555 nan 8.290 nan 0.000 0.500 36 E N -1.965 118.145 120.200 -0.151 0.000 2.366 36 E HA 0.629 4.911 4.350 -0.113 0.000 0.278 36 E C -1.122 175.414 176.600 -0.106 0.000 0.923 36 E CA -1.111 55.278 56.400 -0.018 0.000 0.761 36 E CB 2.411 32.115 29.700 0.006 0.000 1.231 36 E HN 1.014 nan 8.360 nan 0.000 0.443 37 V N -1.060 118.865 119.914 0.019 0.000 2.925 37 V HA 0.592 4.644 4.120 -0.113 0.000 0.311 37 V C -0.723 175.390 176.094 0.033 0.000 1.104 37 V CA -1.285 61.019 62.300 0.006 0.000 0.954 37 V CB 1.676 33.543 31.823 0.073 0.000 1.022 37 V HN 0.837 nan 8.190 nan 0.000 0.427 38 K N 1.098 121.507 120.400 0.014 0.000 2.273 38 K HA 0.434 4.687 4.320 -0.113 0.000 0.287 38 K C -1.144 175.471 176.600 0.025 0.000 1.089 38 K CA -0.282 56.016 56.287 0.017 0.000 0.909 38 K CB 0.690 33.193 32.500 0.005 0.000 1.123 38 K HN 0.643 nan 8.250 nan 0.000 0.473 39 D N 3.283 123.702 120.400 0.031 0.000 2.411 39 D HA 0.117 4.689 4.640 -0.113 0.000 0.225 39 D C -0.077 176.235 176.300 0.020 0.000 1.156 39 D CA 0.156 54.173 54.000 0.029 0.000 0.874 39 D CB 1.141 41.962 40.800 0.035 0.000 1.034 39 D HN 0.792 nan 8.370 nan 0.000 0.502 40 S N 2.010 117.719 115.700 0.016 0.000 2.806 40 S HA 0.524 4.927 4.470 -0.113 0.000 0.294 40 S C -2.027 172.579 174.600 0.010 0.000 1.239 40 S CA -0.607 57.600 58.200 0.011 0.000 1.052 40 S CB 0.630 63.835 63.200 0.010 0.000 1.332 40 S HN 0.188 nan 8.310 nan 0.000 0.516 41 P HA 0.464 nan 4.420 nan 0.000 0.220 41 P C -0.128 177.176 177.300 0.005 0.000 1.115 41 P CA 0.334 63.437 63.100 0.006 0.000 0.942 41 P CB 0.060 31.763 31.700 0.004 0.000 0.888 42 N N 0.614 119.317 118.700 0.005 0.000 2.282 42 N HA 0.113 4.785 4.740 -0.113 0.000 0.240 42 N C -0.053 175.461 175.510 0.006 0.000 1.182 42 N CA 0.326 53.379 53.050 0.005 0.000 0.874 42 N CB 1.160 39.649 38.487 0.004 0.000 1.126 42 N HN 0.425 nan 8.380 nan 0.000 0.516 43 T N -2.776 111.783 114.554 0.009 0.000 2.864 43 T HA 0.592 4.874 4.350 -0.113 0.000 0.299 43 T C -0.757 173.952 174.700 0.015 0.000 1.166 43 T CA -0.737 61.370 62.100 0.011 0.000 1.007 43 T CB 2.779 71.654 68.868 0.012 0.000 1.219 43 T HN -0.191 nan 8.240 nan 0.000 0.506 44 K N 0.349 120.760 120.400 0.019 0.000 2.435 44 K HA 0.716 4.968 4.320 -0.113 0.000 0.251 44 K C -1.116 175.506 176.600 0.037 0.000 0.954 44 K CA -0.937 55.365 56.287 0.026 0.000 0.820 44 K CB 2.583 35.094 32.500 0.020 0.000 1.292 44 K HN 0.729 nan 8.250 nan 0.000 0.436 45 T N 1.225 115.815 114.554 0.059 0.000 2.841 45 T HA 0.382 4.664 4.350 -0.113 0.000 0.283 45 T C -0.442 174.329 174.700 0.117 0.000 1.000 45 T CA -0.774 61.370 62.100 0.073 0.000 0.977 45 T CB 1.552 70.465 68.868 0.075 0.000 0.979 45 T HN 0.712 nan 8.240 nan 0.000 0.446 46 T N -0.178 114.438 114.554 0.103 0.000 2.945 46 T HA 0.927 5.209 4.350 -0.113 0.000 0.286 46 T C 0.216 175.000 174.700 0.140 0.000 1.025 46 T CA -0.650 61.536 62.100 0.143 0.000 1.039 46 T CB 1.890 70.810 68.868 0.085 0.000 1.068 46 T HN 0.985 nan 8.240 nan 0.000 0.497 47 G N 0.384 109.311 108.800 0.211 0.000 2.340 47 G HA2 0.446 4.338 3.960 -0.113 0.000 0.299 47 G HA3 0.446 4.338 3.960 -0.113 0.000 0.299 47 G C -1.847 173.074 174.900 0.035 0.000 1.291 47 G CA -0.971 44.139 45.100 0.016 0.000 0.841 47 G HN 0.745 nan 8.290 nan 0.000 0.500 48 I N 0.885 121.349 120.570 -0.177 0.000 2.315 48 I HA 0.525 4.627 4.170 -0.113 0.000 0.291 48 I C -0.804 175.149 176.117 -0.274 0.000 1.006 48 I CA -0.372 60.874 61.300 -0.090 0.000 1.265 48 I CB 0.445 38.390 38.000 -0.091 0.000 1.387 48 I HN 0.239 nan 8.210 nan 0.000 0.475 49 F N 5.644 125.588 119.950 -0.010 0.000 2.538 49 F HA 0.508 4.974 4.527 -0.103 0.000 0.325 49 F C 0.576 176.373 175.800 -0.005 0.000 1.066 49 F CA -0.816 57.180 58.000 -0.006 0.000 0.946 49 F CB 1.446 40.445 39.000 -0.002 0.000 1.199 49 F HN 0.173 nan 8.300 nan 0.000 0.473 50 I N 2.896 123.569 120.570 0.172 0.000 2.436 50 I HA 0.098 4.200 4.170 -0.113 0.000 0.289 50 I C 1.151 177.337 176.117 0.116 0.000 1.083 50 I CA 0.123 61.485 61.300 0.104 0.000 1.372 50 I CB 1.045 39.088 38.000 0.072 0.000 1.408 50 I HN 0.702 nan 8.210 nan 0.000 0.516 51 K N 4.799 125.249 120.400 0.083 0.000 2.348 51 K HA 0.217 4.470 4.320 -0.113 0.000 0.194 51 K C 0.486 177.108 176.600 0.036 0.000 1.052 51 K CA 0.249 56.570 56.287 0.057 0.000 1.004 51 K CB 0.698 33.225 32.500 0.045 0.000 0.873 51 K HN 0.820 nan 8.250 nan 0.000 0.523 52 G N 0.755 109.577 108.800 0.035 0.000 2.698 52 G HA2 0.528 4.420 3.960 -0.113 0.000 0.293 52 G HA3 0.528 4.420 3.960 -0.113 0.000 0.293 52 G C -1.659 173.253 174.900 0.021 0.000 1.437 52 G CA -0.682 44.430 45.100 0.020 0.000 0.852 52 G HN 0.050 nan 8.290 nan 0.000 0.499 53 I N 0.966 121.536 120.570 0.000 0.000 2.499 53 I HA 0.286 4.388 4.170 -0.113 0.000 0.288 53 I C -0.189 175.898 176.117 -0.051 0.000 1.048 53 I CA -1.084 60.216 61.300 0.000 0.000 1.062 53 I CB 2.414 40.425 38.000 0.018 0.000 1.238 53 I HN 0.170 nan 8.210 nan 0.000 0.426 54 V N 8.263 128.167 119.914 -0.017 0.000 2.508 54 V HA 0.147 4.199 4.120 -0.113 0.000 0.281 54 V C -1.850 174.196 176.094 -0.079 0.000 1.041 54 V CA -1.323 60.956 62.300 -0.035 0.000 1.016 54 V CB 0.479 32.308 31.823 0.010 0.000 0.984 54 V HN 0.549 nan 8.190 nan 0.000 0.478 55 P HA 0.042 nan 4.420 nan 0.000 0.265 55 P C 0.195 177.550 177.300 0.092 0.000 1.193 55 P CA 0.490 63.483 63.100 -0.177 0.000 0.765 55 P CB 0.442 32.063 31.700 -0.132 0.000 0.823 56 D N 0.085 120.708 120.400 0.372 0.000 3.079 56 D HA -0.157 4.415 4.640 -0.113 0.000 0.214 56 D C -0.049 176.335 176.300 0.139 0.000 1.145 56 D CA 1.547 55.682 54.000 0.225 0.000 0.958 56 D CB -1.290 39.581 40.800 0.119 0.000 1.117 56 D HN 0.499 nan 8.370 nan 0.000 0.416 57 S N -2.008 113.788 115.700 0.160 0.000 2.707 57 S HA 0.651 5.053 4.470 -0.113 0.000 0.276 57 S C -1.549 173.122 174.600 0.119 0.000 1.179 57 S CA -0.775 57.489 58.200 0.106 0.000 0.992 57 S CB 1.811 65.069 63.200 0.097 0.000 1.030 57 S HN -0.165 nan 8.310 nan 0.000 0.554 58 P HA -0.048 nan 4.420 nan 0.000 0.215 58 P C 1.589 178.968 177.300 0.131 0.000 1.153 58 P CA 2.019 65.186 63.100 0.111 0.000 0.853 58 P CB -0.278 31.507 31.700 0.140 0.000 0.788 59 A N -0.957 121.958 122.820 0.158 0.000 1.902 59 A HA -0.266 3.986 4.320 -0.113 0.000 0.217 59 A C 2.293 179.975 177.584 0.163 0.000 1.181 59 A CA 2.074 54.198 52.037 0.144 0.000 0.623 59 A CB -1.730 17.352 19.000 0.137 0.000 0.818 59 A HN 0.211 nan 8.150 nan 0.000 0.443 60 H N 0.018 119.120 119.070 0.054 0.000 2.307 60 H HA 0.081 4.566 4.556 -0.119 0.000 0.303 60 H C 1.729 177.081 175.328 0.039 0.000 1.073 60 H CA 1.788 57.861 56.048 0.042 0.000 1.338 60 H CB -0.374 29.409 29.762 0.036 0.000 1.389 60 H HN 0.336 nan 8.280 nan 0.000 0.503 61 L N -0.468 120.735 121.223 -0.033 0.000 2.191 61 L HA -0.183 4.089 4.340 -0.113 0.000 0.212 61 L C 2.977 179.818 176.870 -0.048 0.000 1.103 61 L CA 1.005 55.783 54.840 -0.105 0.000 0.769 61 L CB -0.666 41.374 42.059 -0.031 0.000 0.908 61 L HN 0.475 nan 8.230 nan 0.000 0.438 62 C N 0.638 119.945 119.300 0.012 0.000 2.398 62 C HA -0.126 4.266 4.460 -0.113 0.000 0.276 62 C C 2.321 177.321 174.990 0.016 0.000 1.222 62 C CA 1.042 60.077 59.018 0.029 0.000 1.746 62 C CB -1.255 26.520 27.740 0.059 0.000 2.039 62 C HN 0.813 nan 8.230 nan 0.000 0.470 63 G N -0.237 108.572 108.800 0.015 0.000 2.212 63 G HA2 -0.314 3.578 3.960 -0.113 0.000 0.266 63 G HA3 -0.314 3.578 3.960 -0.113 0.000 0.266 63 G C 0.979 175.904 174.900 0.042 0.000 0.978 63 G CA 0.674 45.782 45.100 0.014 0.000 0.632 63 G HN 0.661 nan 8.290 nan 0.000 0.537 64 R N -0.627 119.912 120.500 0.065 0.000 2.468 64 R HA 0.463 4.735 4.340 -0.113 0.000 0.280 64 R C 0.271 176.665 176.300 0.157 0.000 0.963 64 R CA -0.082 56.078 56.100 0.100 0.000 1.083 64 R CB 0.416 30.787 30.300 0.119 0.000 1.200 64 R HN 0.352 nan 8.270 nan 0.000 0.541 65 L N 1.457 122.748 121.223 0.113 0.000 2.341 65 L HA 0.472 4.744 4.340 -0.113 0.000 0.278 65 L C -0.427 176.502 176.870 0.098 0.000 1.005 65 L CA -0.897 54.006 54.840 0.105 0.000 0.818 65 L CB 1.651 43.756 42.059 0.076 0.000 1.259 65 L HN -0.199 nan 8.230 nan 0.000 0.418 66 K N 2.329 122.786 120.400 0.095 0.000 2.318 66 K HA 0.489 4.741 4.320 -0.113 0.000 0.249 66 K C -0.810 175.839 176.600 0.082 0.000 0.942 66 K CA -0.876 55.462 56.287 0.085 0.000 0.808 66 K CB 2.720 35.268 32.500 0.079 0.000 1.189 66 K HN 0.169 nan 8.250 nan 0.000 0.428 67 V N 1.414 121.371 119.914 0.072 0.000 2.599 67 V HA 0.198 4.250 4.120 -0.113 0.000 0.300 67 V C 1.481 177.627 176.094 0.087 0.000 1.034 67 V CA 1.738 64.080 62.300 0.070 0.000 1.115 67 V CB 0.248 32.099 31.823 0.048 0.000 0.934 67 V HN 1.083 nan 8.190 nan 0.000 0.485 68 G N 3.641 112.516 108.800 0.125 0.000 2.213 68 G HA2 -0.174 3.718 3.960 -0.113 0.000 0.226 68 G HA3 -0.174 3.718 3.960 -0.113 0.000 0.226 68 G C -0.035 175.028 174.900 0.272 0.000 0.992 68 G CA -0.042 45.162 45.100 0.174 0.000 0.632 68 G HN 0.653 nan 8.290 nan 0.000 0.511 69 D N 1.423 121.926 120.400 0.172 0.000 2.399 69 D HA 0.434 5.006 4.640 -0.113 0.000 0.241 69 D C 1.141 177.451 176.300 0.016 0.000 1.133 69 D CA 0.096 54.160 54.000 0.107 0.000 0.890 69 D CB 0.529 41.366 40.800 0.062 0.000 1.201 69 D HN 0.683 nan 8.370 nan 0.000 0.432 70 R N 1.377 121.776 120.500 -0.168 0.000 2.532 70 R HA 0.525 4.797 4.340 -0.113 0.000 0.295 70 R C -0.485 175.632 176.300 -0.305 0.000 0.968 70 R CA -0.673 55.119 56.100 -0.513 0.000 0.916 70 R CB 0.839 30.634 30.300 -0.842 0.000 1.124 70 R HN 0.330 nan 8.270 nan 0.000 0.463 71 I N 4.177 124.569 120.570 -0.297 0.000 2.304 71 I HA 0.093 4.195 4.170 -0.113 0.000 0.291 71 I C 1.291 177.290 176.117 -0.196 0.000 1.018 71 I CA -0.459 60.719 61.300 -0.204 0.000 1.260 71 I CB 1.380 39.284 38.000 -0.160 0.000 1.390 71 I HN 0.558 nan 8.210 nan 0.000 0.475 72 L N 4.447 125.570 121.223 -0.166 0.000 2.168 72 L HA 0.088 4.360 4.340 -0.113 0.000 0.203 72 L C 0.861 177.665 176.870 -0.111 0.000 1.078 72 L CA 0.617 55.376 54.840 -0.134 0.000 0.780 72 L CB -0.196 41.795 42.059 -0.113 0.000 0.939 72 L HN 0.742 nan 8.230 nan 0.000 0.451 73 S N -0.820 114.812 115.700 -0.113 0.000 2.607 73 S HA 0.630 5.032 4.470 -0.113 0.000 0.273 73 S C -1.265 173.268 174.600 -0.113 0.000 1.148 73 S CA -0.780 57.360 58.200 -0.099 0.000 0.833 73 S CB 2.583 65.733 63.200 -0.084 0.000 1.130 73 S HN -0.018 nan 8.310 nan 0.000 0.470 74 L N 2.002 123.162 121.223 -0.106 0.000 2.441 74 L HA 0.632 4.904 4.340 -0.113 0.000 0.270 74 L C -0.516 176.288 176.870 -0.110 0.000 0.973 74 L CA 0.198 54.964 54.840 -0.124 0.000 0.842 74 L CB 0.785 42.767 42.059 -0.128 0.000 1.239 74 L HN 0.861 nan 8.230 nan 0.000 0.406 75 N N 4.282 122.911 118.700 -0.118 0.000 2.727 75 N HA -0.204 4.468 4.740 -0.113 0.000 0.249 75 N C 1.005 176.470 175.510 -0.075 0.000 1.048 75 N CA 1.504 54.494 53.050 -0.099 0.000 0.714 75 N CB -1.107 37.320 38.487 -0.099 0.000 0.959 75 N HN 1.302 nan 8.380 nan 0.000 0.544 76 G N -1.126 107.631 108.800 -0.073 0.000 2.179 76 G HA2 -0.372 3.520 3.960 -0.113 0.000 0.260 76 G HA3 -0.372 3.520 3.960 -0.113 0.000 0.260 76 G C 0.028 174.896 174.900 -0.053 0.000 0.977 76 G CA 0.812 45.877 45.100 -0.058 0.000 0.641 76 G HN 0.669 nan 8.290 nan 0.000 0.533 77 K N 0.938 121.302 120.400 -0.059 0.000 2.240 77 K HA 0.431 4.683 4.320 -0.113 0.000 0.271 77 K C -0.574 175.992 176.600 -0.057 0.000 1.018 77 K CA -0.759 55.497 56.287 -0.052 0.000 0.874 77 K CB 0.674 33.144 32.500 -0.050 0.000 1.098 77 K HN 0.040 nan 8.250 nan 0.000 0.458 78 D N 3.733 124.104 120.400 -0.049 0.000 2.434 78 D HA -0.026 4.546 4.640 -0.113 0.000 0.252 78 D C 0.405 176.674 176.300 -0.052 0.000 1.185 78 D CA -0.038 53.931 54.000 -0.051 0.000 0.886 78 D CB 1.009 41.784 40.800 -0.041 0.000 1.148 78 D HN 0.312 nan 8.370 nan 0.000 0.483 79 V N 1.644 121.520 119.914 -0.064 0.000 3.159 79 V HA 0.284 4.336 4.120 -0.113 0.000 0.333 79 V C 1.771 177.826 176.094 -0.065 0.000 1.424 79 V CA -0.337 61.926 62.300 -0.061 0.000 1.125 79 V CB -0.209 31.571 31.823 -0.071 0.000 1.075 79 V HN 0.374 nan 8.190 nan 0.000 0.482 80 R N 1.294 121.755 120.500 -0.065 0.000 2.117 80 R HA -0.037 4.236 4.340 -0.113 0.000 0.243 80 R C 1.120 177.395 176.300 -0.040 0.000 1.143 80 R CA 1.908 57.969 56.100 -0.066 0.000 0.968 80 R CB -0.168 30.099 30.300 -0.055 0.000 0.863 80 R HN 0.569 nan 8.270 nan 0.000 0.444 81 N N -0.111 118.572 118.700 -0.027 0.000 2.234 81 N HA 0.103 4.775 4.740 -0.113 0.000 0.227 81 N C -0.640 174.865 175.510 -0.010 0.000 1.151 81 N CA 0.062 53.105 53.050 -0.012 0.000 0.865 81 N CB 1.089 39.571 38.487 -0.008 0.000 1.066 81 N HN -0.030 nan 8.380 nan 0.000 0.515 82 S N 0.628 116.318 115.700 -0.017 0.000 2.603 82 S HA 0.206 4.608 4.470 -0.113 0.000 0.268 82 S C 0.984 175.582 174.600 -0.004 0.000 1.317 82 S CA -0.438 57.754 58.200 -0.014 0.000 1.012 82 S CB 1.019 64.205 63.200 -0.024 0.000 0.926 82 S HN 0.377 nan 8.310 nan 0.000 0.539 83 T N 0.065 114.618 114.554 -0.001 0.000 2.849 83 T HA 0.290 4.572 4.350 -0.113 0.000 0.284 83 T C 0.852 175.556 174.700 0.006 0.000 1.004 83 T CA -0.595 61.509 62.100 0.006 0.000 1.021 83 T CB 0.436 69.308 68.868 0.006 0.000 1.013 83 T HN 0.516 nan 8.240 nan 0.000 0.527 84 E N 0.158 120.366 120.200 0.013 0.000 2.051 84 E HA -0.150 4.132 4.350 -0.113 0.000 0.192 84 E C 2.217 178.822 176.600 0.009 0.000 0.991 84 E CA 1.108 57.516 56.400 0.014 0.000 0.799 84 E CB -0.278 29.435 29.700 0.022 0.000 0.748 84 E HN 0.732 nan 8.360 nan 0.000 0.449 85 Q N 0.544 120.350 119.800 0.009 0.000 2.135 85 Q HA -0.107 4.165 4.340 -0.113 0.000 0.204 85 Q C 1.964 177.966 176.000 0.004 0.000 0.981 85 Q CA 1.834 57.642 55.803 0.009 0.000 0.856 85 Q CB -0.472 28.271 28.738 0.009 0.000 0.902 85 Q HN 0.289 nan 8.270 nan 0.000 0.425 86 A N -0.815 122.005 122.820 -0.000 0.000 1.933 86 A HA -0.126 4.126 4.320 -0.113 0.000 0.218 86 A C 2.239 179.816 177.584 -0.012 0.000 1.175 86 A CA 1.652 53.685 52.037 -0.005 0.000 0.628 86 A CB -0.698 18.297 19.000 -0.008 0.000 0.814 86 A HN 0.269 nan 8.150 nan 0.000 0.444 87 V N 0.418 120.323 119.914 -0.015 0.000 2.379 87 V HA -0.195 3.857 4.120 -0.113 0.000 0.245 87 V C 2.403 178.485 176.094 -0.020 0.000 1.044 87 V CA 1.458 63.742 62.300 -0.027 0.000 1.036 87 V CB -0.615 31.188 31.823 -0.033 0.000 0.664 87 V HN 0.491 nan 8.190 nan 0.000 0.453 88 I N 0.422 120.991 120.570 -0.003 0.000 2.226 88 I HA -0.197 3.905 4.170 -0.113 0.000 0.245 88 I C 2.317 178.444 176.117 0.016 0.000 1.100 88 I CA 1.631 62.939 61.300 0.012 0.000 1.374 88 I CB -1.274 36.739 38.000 0.021 0.000 1.057 88 I HN 0.359 nan 8.210 nan 0.000 0.413 89 D N 0.801 121.207 120.400 0.010 0.000 2.117 89 D HA -0.153 4.419 4.640 -0.113 0.000 0.197 89 D C 2.463 178.768 176.300 0.008 0.000 0.987 89 D CA 0.990 54.997 54.000 0.012 0.000 0.829 89 D CB -0.246 40.558 40.800 0.007 0.000 0.961 89 D HN 0.289 nan 8.370 nan 0.000 0.460 90 L N 0.573 121.791 121.223 -0.008 0.000 2.042 90 L HA -0.162 4.111 4.340 -0.113 0.000 0.210 90 L C 2.583 179.439 176.870 -0.023 0.000 1.076 90 L CA 0.806 55.633 54.840 -0.021 0.000 0.749 90 L CB -0.310 41.725 42.059 -0.041 0.000 0.893 90 L HN 0.023 nan 8.230 nan 0.000 0.432 91 I N -0.351 120.204 120.570 -0.026 0.000 2.226 91 I HA -0.293 3.809 4.170 -0.113 0.000 0.245 91 I C 2.403 178.573 176.117 0.088 0.000 1.100 91 I CA 1.390 62.675 61.300 -0.024 0.000 1.374 91 I CB -0.296 37.688 38.000 -0.026 0.000 1.057 91 I HN 0.205 nan 8.210 nan 0.000 0.413 92 K N 0.620 121.071 120.400 0.085 0.000 2.283 92 K HA -0.143 4.109 4.320 -0.113 0.000 0.202 92 K C 1.710 178.358 176.600 0.080 0.000 1.048 92 K CA 1.007 57.354 56.287 0.100 0.000 0.948 92 K CB -0.062 32.478 32.500 0.068 0.000 0.742 92 K HN 0.388 nan 8.250 nan 0.000 0.458 93 E N 0.549 120.781 120.200 0.054 0.000 2.435 93 E HA 0.022 4.304 4.350 -0.113 0.000 0.195 93 E C 0.234 176.863 176.600 0.049 0.000 1.029 93 E CA -0.201 56.224 56.400 0.041 0.000 0.865 93 E CB 0.316 30.027 29.700 0.020 0.000 0.833 93 E HN 0.233 nan 8.360 nan 0.000 0.510 94 A N 1.098 123.956 122.820 0.062 0.000 2.313 94 A HA 0.372 4.624 4.320 -0.113 0.000 0.261 94 A C 0.690 178.349 177.584 0.125 0.000 1.090 94 A CA 0.382 52.456 52.037 0.062 0.000 0.807 94 A CB 0.087 19.103 19.000 0.026 0.000 1.055 94 A HN 0.222 nan 8.150 nan 0.000 0.492 95 D N -0.143 120.326 120.400 0.116 0.000 1.966 95 D HA 0.248 4.820 4.640 -0.113 0.000 0.292 95 D C 0.910 177.392 176.300 0.302 0.000 1.078 95 D CA 1.495 55.625 54.000 0.216 0.000 0.850 95 D CB -0.471 40.507 40.800 0.296 0.000 1.006 95 D HN 0.996 nan 8.370 nan 0.000 0.362 96 F N -1.143 118.878 119.950 0.119 0.000 2.704 96 F HA 0.447 4.911 4.527 -0.104 0.000 0.304 96 F C 0.446 176.410 175.800 0.273 0.000 1.094 96 F CA -0.591 57.474 58.000 0.110 0.000 1.275 96 F CB 0.151 39.171 39.000 0.033 0.000 1.073 96 F HN -0.006 nan 8.300 nan 0.000 0.586 97 K N 2.067 122.298 120.400 -0.282 0.000 2.375 97 K HA 0.704 4.956 4.320 -0.113 0.000 0.249 97 K C -1.015 175.485 176.600 -0.166 0.000 0.942 97 K CA -0.941 55.237 56.287 -0.182 0.000 0.806 97 K CB 3.312 35.500 32.500 -0.520 0.000 1.227 97 K HN 0.238 nan 8.250 nan 0.000 0.430 98 I N -1.661 118.762 120.570 -0.246 0.000 2.619 98 I HA 0.444 4.546 4.170 -0.113 0.000 0.292 98 I C -1.006 174.962 176.117 -0.248 0.000 1.100 98 I CA -0.747 60.346 61.300 -0.345 0.000 1.043 98 I CB 2.288 39.894 38.000 -0.656 0.000 1.239 98 I HN 0.563 nan 8.210 nan 0.000 0.420 99 E N 6.393 126.477 120.200 -0.193 0.000 2.133 99 E HA 0.597 4.879 4.350 -0.113 0.000 0.274 99 E C -1.648 174.857 176.600 -0.159 0.000 0.930 99 E CA -0.750 55.561 56.400 -0.150 0.000 0.770 99 E CB 1.653 31.284 29.700 -0.115 0.000 1.104 99 E HN 0.670 nan 8.360 nan 0.000 0.403 100 L N 3.932 125.059 121.223 -0.161 0.000 2.322 100 L HA 0.401 4.673 4.340 -0.113 0.000 0.281 100 L C 0.019 176.780 176.870 -0.181 0.000 1.014 100 L CA -0.653 54.084 54.840 -0.171 0.000 0.815 100 L CB 1.703 43.654 42.059 -0.179 0.000 1.247 100 L HN 0.574 nan 8.230 nan 0.000 0.421 101 E N 4.172 124.272 120.200 -0.167 0.000 2.130 101 E HA 0.357 4.639 4.350 -0.113 0.000 0.284 101 E C -1.067 175.411 176.600 -0.202 0.000 1.018 101 E CA -0.601 55.698 56.400 -0.168 0.000 0.817 101 E CB 0.856 30.484 29.700 -0.120 0.000 1.078 101 E HN 0.341 nan 8.360 nan 0.000 0.396 102 I N 3.905 124.299 120.570 -0.293 0.000 2.441 102 I HA 0.216 4.318 4.170 -0.113 0.000 0.295 102 I C -0.164 175.861 176.117 -0.154 0.000 0.994 102 I CA -0.574 60.556 61.300 -0.282 0.000 1.144 102 I CB 1.643 39.373 38.000 -0.449 0.000 1.314 102 I HN 0.657 nan 8.210 nan 0.000 0.445 103 Q N 3.750 123.504 119.800 -0.077 0.000 2.348 103 Q HA 0.486 4.758 4.340 -0.113 0.000 0.265 103 Q C -0.917 175.116 176.000 0.054 0.000 0.998 103 Q CA -0.183 55.621 55.803 0.003 0.000 0.831 103 Q CB 1.818 30.533 28.738 -0.038 0.000 1.251 103 Q HN 0.786 nan 8.270 nan 0.000 0.456 104 T N 1.860 116.488 114.554 0.122 0.000 2.888 104 T HA 0.836 5.118 4.350 -0.113 0.000 0.288 104 T C -0.516 174.230 174.700 0.076 0.000 1.063 104 T CA 0.852 63.023 62.100 0.119 0.000 1.010 104 T CB 0.441 69.416 68.868 0.180 0.000 1.214 104 T HN 0.926 nan 8.240 nan 0.000 0.533 105 F N 0.000 119.989 119.950 0.065 0.000 2.286 105 F HA 0.000 4.459 4.527 -0.113 0.000 0.279 105 F CA 0.000 58.026 58.000 0.043 0.000 1.383 105 F CB 0.000 39.013 39.000 0.021 0.000 1.145 105 F HN 0.000 nan 8.300 nan 0.000 0.574