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 1w4v_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTFNIQDGPD FQDRVVNSET PVVVDFHAQW CGPCKILGPR LEKMVAKQHG DATA SEQUENCE KVVMAKVDID DHTDLAIEYE VSAVPTVLAM KNGDVVDKFV GIKDEDQLEA DATA SEQUENCE FLKKLIG 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 0.000 174.759 174.700 0.099 0.000 1.109 1 T CA 0.000 62.171 62.100 0.119 0.000 1.349 1 T CB 0.000 68.912 68.868 0.073 0.000 0.612 2 T N 2.123 116.751 114.554 0.124 0.000 3.172 2 T HA 0.662 5.012 4.350 -0.000 0.000 0.320 2 T C -1.984 172.773 174.700 0.094 0.000 1.085 2 T CA -0.501 61.587 62.100 -0.020 0.000 1.052 2 T CB 0.833 69.675 68.868 -0.044 0.000 1.107 2 T HN 0.438 nan 8.240 nan 0.000 0.458 3 F N 0.990 120.917 119.950 -0.039 0.000 2.668 3 F HA 0.692 5.219 4.527 -0.000 0.000 0.309 3 F C -0.870 174.908 175.800 -0.036 0.000 1.117 3 F CA -1.226 56.754 58.000 -0.034 0.000 0.951 3 F CB 1.252 40.233 39.000 -0.032 0.000 1.323 3 F HN 0.188 nan 8.300 nan 0.000 0.451 4 N N 2.329 121.146 118.700 0.195 0.000 2.419 4 N HA 0.367 5.106 4.740 -0.000 0.000 0.277 4 N C -0.861 174.747 175.510 0.162 0.000 1.006 4 N CA -0.412 52.699 53.050 0.102 0.000 0.923 4 N CB 2.151 40.695 38.487 0.095 0.000 1.140 4 N HN 0.473 nan 8.380 nan 0.000 0.488 5 I N 2.857 123.473 120.570 0.076 0.000 2.517 5 I HA -0.009 4.161 4.170 -0.000 0.000 0.285 5 I C 1.646 177.791 176.117 0.048 0.000 1.106 5 I CA 0.208 61.538 61.300 0.050 0.000 1.402 5 I CB 0.927 38.872 38.000 -0.092 0.000 1.399 5 I HN 0.353 nan 8.210 nan 0.000 0.535 6 Q N 3.923 123.809 119.800 0.144 0.000 2.165 6 Q HA 0.015 4.355 4.340 -0.000 0.000 0.197 6 Q C 0.014 176.206 176.000 0.319 0.000 0.952 6 Q CA 1.017 56.942 55.803 0.203 0.000 0.848 6 Q CB 0.295 29.108 28.738 0.125 0.000 0.931 6 Q HN 0.874 nan 8.270 nan 0.000 0.470 7 D N -3.932 116.646 120.400 0.298 0.000 2.725 7 D HA 0.166 4.806 4.640 -0.000 0.000 0.292 7 D C 0.775 177.212 176.300 0.229 0.000 1.288 7 D CA 0.004 54.168 54.000 0.273 0.000 0.784 7 D CB -0.190 40.699 40.800 0.149 0.000 1.308 7 D HN -0.051 nan 8.370 nan 0.000 0.429 8 G N -0.589 108.325 108.800 0.190 0.000 2.418 8 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.217 8 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.217 8 G C -0.925 174.093 174.900 0.196 0.000 1.158 8 G CA 1.036 46.248 45.100 0.187 0.000 0.771 8 G HN 0.475 nan 8.290 nan 0.000 0.545 9 P HA -0.047 nan 4.420 nan 0.000 0.218 9 P C 1.167 178.530 177.300 0.105 0.000 1.148 9 P CA 1.424 64.589 63.100 0.108 0.000 0.822 9 P CB 0.091 31.835 31.700 0.073 0.000 0.784 10 D N -1.653 118.818 120.400 0.117 0.000 2.144 10 D HA -0.172 4.468 4.640 -0.000 0.000 0.200 10 D C 1.640 178.006 176.300 0.110 0.000 0.978 10 D CA 0.842 54.896 54.000 0.089 0.000 0.833 10 D CB -0.728 40.134 40.800 0.102 0.000 0.961 10 D HN 0.001 nan 8.370 nan 0.000 0.470 11 F N 0.761 120.734 119.950 0.038 0.000 2.134 11 F HA -0.148 4.378 4.527 -0.000 0.000 0.299 11 F C 2.328 178.162 175.800 0.057 0.000 1.097 11 F CA 1.433 59.458 58.000 0.042 0.000 1.264 11 F CB -0.367 38.657 39.000 0.040 0.000 1.001 11 F HN -0.055 nan 8.300 nan 0.000 0.479 12 Q N 0.658 120.565 119.800 0.177 0.000 2.084 12 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 12 Q C 1.813 177.795 176.000 -0.031 0.000 0.978 12 Q CA 2.322 58.173 55.803 0.080 0.000 0.844 12 Q CB -0.650 28.158 28.738 0.117 0.000 0.898 12 Q HN 0.529 nan 8.270 nan 0.000 0.426 13 D N -0.836 119.548 120.400 -0.026 0.000 2.085 13 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 13 D C 1.513 177.749 176.300 -0.107 0.000 0.981 13 D CA 1.313 55.279 54.000 -0.057 0.000 0.834 13 D CB 0.050 40.820 40.800 -0.049 0.000 0.992 13 D HN 0.223 nan 8.370 nan 0.000 0.457 14 R N -0.830 119.587 120.500 -0.137 0.000 2.276 14 R HA 0.163 4.503 4.340 -0.000 0.000 0.196 14 R C 1.657 177.898 176.300 -0.098 0.000 0.961 14 R CA 0.153 56.151 56.100 -0.171 0.000 1.024 14 R CB 0.659 30.775 30.300 -0.307 0.000 0.940 14 R HN 0.152 nan 8.270 nan 0.000 0.480 15 V N -1.121 118.635 119.914 -0.265 0.000 2.721 15 V HA -0.034 4.086 4.120 -0.000 0.000 0.236 15 V C 1.937 177.837 176.094 -0.324 0.000 1.116 15 V CA 0.551 62.612 62.300 -0.397 0.000 1.148 15 V CB 0.059 31.287 31.823 -0.990 0.000 0.886 15 V HN -0.055 nan 8.190 nan 0.000 0.490 16 V N 1.270 120.973 119.914 -0.351 0.000 2.295 16 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 16 V C 1.876 177.924 176.094 -0.075 0.000 1.049 16 V CA 2.131 64.349 62.300 -0.137 0.000 1.024 16 V CB -0.646 31.165 31.823 -0.020 0.000 0.648 16 V HN 0.549 nan 8.190 nan 0.000 0.447 17 N N -0.360 118.291 118.700 -0.083 0.000 2.336 17 N HA 0.072 4.812 4.740 -0.000 0.000 0.189 17 N C 0.729 176.205 175.510 -0.057 0.000 1.113 17 N CA 0.181 53.201 53.050 -0.051 0.000 0.858 17 N CB 0.239 38.703 38.487 -0.039 0.000 0.970 17 N HN 0.333 nan 8.380 nan 0.000 0.471 18 S N 0.780 116.439 115.700 -0.069 0.000 2.549 18 S HA 0.016 4.486 4.470 -0.000 0.000 0.286 18 S C 1.229 175.810 174.600 -0.032 0.000 1.314 18 S CA -0.141 58.029 58.200 -0.049 0.000 1.062 18 S CB 0.802 63.983 63.200 -0.033 0.000 0.865 18 S HN 0.095 nan 8.310 nan 0.000 0.498 19 E N 2.642 122.826 120.200 -0.026 0.000 2.371 19 E HA 0.047 4.397 4.350 -0.000 0.000 0.194 19 E C 0.308 176.901 176.600 -0.013 0.000 1.012 19 E CA 0.581 56.969 56.400 -0.019 0.000 0.860 19 E CB 0.178 29.867 29.700 -0.019 0.000 0.811 19 E HN 0.591 nan 8.360 nan 0.000 0.502 20 T N 2.235 116.784 114.554 -0.007 0.000 2.888 20 T HA 0.343 4.693 4.350 -0.000 0.000 0.284 20 T C -2.634 172.063 174.700 -0.005 0.000 1.017 20 T CA -1.702 60.398 62.100 -0.001 0.000 1.022 20 T CB 1.881 70.757 68.868 0.014 0.000 1.013 20 T HN -0.165 nan 8.240 nan 0.000 0.465 21 P HA 0.092 nan 4.420 nan 0.000 0.263 21 P C -0.973 176.319 177.300 -0.012 0.000 1.168 21 P CA -0.019 63.068 63.100 -0.021 0.000 0.759 21 P CB 0.245 31.925 31.700 -0.032 0.000 0.782 22 V N 3.732 123.632 119.914 -0.024 0.000 2.628 22 V HA 0.411 4.531 4.120 -0.000 0.000 0.306 22 V C 0.331 176.408 176.094 -0.028 0.000 1.045 22 V CA -0.868 61.414 62.300 -0.030 0.000 0.905 22 V CB 2.101 33.894 31.823 -0.050 0.000 0.997 22 V HN 0.401 nan 8.190 nan 0.000 0.436 23 V N 2.167 122.065 119.914 -0.027 0.000 2.435 23 V HA 0.734 4.854 4.120 -0.000 0.000 0.290 23 V C -0.374 175.676 176.094 -0.073 0.000 1.030 23 V CA -0.621 61.688 62.300 0.015 0.000 0.881 23 V CB 1.429 33.316 31.823 0.107 0.000 0.983 23 V HN 0.517 nan 8.190 nan 0.000 0.445 24 V N 4.104 123.989 119.914 -0.048 0.000 2.328 24 V HA 0.395 4.515 4.120 -0.000 0.000 0.278 24 V C -0.376 175.667 176.094 -0.085 0.000 1.021 24 V CA -0.060 62.178 62.300 -0.104 0.000 0.838 24 V CB 1.226 33.028 31.823 -0.036 0.000 0.999 24 V HN 1.065 nan 8.190 nan 0.000 0.447 25 D N 4.598 124.906 120.400 -0.154 0.000 2.443 25 D HA 0.336 4.976 4.640 -0.000 0.000 0.221 25 D C -0.670 175.597 176.300 -0.056 0.000 1.097 25 D CA -0.318 53.633 54.000 -0.082 0.000 0.865 25 D CB 0.476 41.211 40.800 -0.109 0.000 1.034 25 D HN 0.253 nan 8.370 nan 0.000 0.511 26 F N 3.964 123.882 119.950 -0.053 0.000 2.444 26 F HA 0.310 4.837 4.527 -0.000 0.000 0.360 26 F C 0.788 176.563 175.800 -0.043 0.000 1.106 26 F CA -0.193 57.776 58.000 -0.053 0.000 1.170 26 F CB 0.412 39.364 39.000 -0.080 0.000 1.113 26 F HN 0.450 nan 8.300 nan 0.000 0.521 27 H N 1.038 120.086 119.070 -0.037 0.000 2.977 27 H HA 0.948 5.504 4.556 -0.000 0.000 0.350 27 H C -1.632 173.549 175.328 -0.246 0.000 1.238 27 H CA -1.464 54.495 56.048 -0.150 0.000 1.124 27 H CB 1.648 31.325 29.762 -0.142 0.000 1.866 27 H HN 0.634 nan 8.280 nan 0.000 0.550 28 A N 0.612 123.168 122.820 -0.441 0.000 2.594 28 A HA 0.244 4.564 4.320 -0.000 0.000 0.295 28 A C 0.319 177.603 177.584 -0.500 0.000 1.071 28 A CA -0.750 50.877 52.037 -0.682 0.000 0.685 28 A CB 1.663 19.772 19.000 -1.485 0.000 1.285 28 A HN 0.868 nan 8.150 nan 0.000 0.405 29 Q N 0.758 120.366 119.800 -0.320 0.000 2.173 29 Q HA -0.199 4.141 4.340 -0.000 0.000 0.208 29 Q C 1.288 177.220 176.000 -0.113 0.000 0.989 29 Q CA 2.588 58.311 55.803 -0.133 0.000 0.872 29 Q CB -0.143 28.599 28.738 0.006 0.000 0.909 29 Q HN 0.931 nan 8.270 nan 0.000 0.420 30 W N -1.080 120.242 121.300 0.037 0.000 3.047 30 W HA 0.225 4.885 4.660 -0.000 0.000 0.250 30 W C 0.321 176.858 176.519 0.031 0.000 1.314 30 W CA -0.597 56.764 57.345 0.027 0.000 1.540 30 W CB -0.688 28.783 29.460 0.017 0.000 1.127 30 W HN 0.019 nan 8.180 nan 0.000 0.679 31 C N 3.909 123.052 119.300 -0.263 0.000 2.256 31 C HA 0.565 5.025 4.460 -0.000 0.000 0.333 31 C C 2.134 177.105 174.990 -0.031 0.000 1.183 31 C CA 0.479 59.400 59.018 -0.161 0.000 1.692 31 C CB -0.257 27.256 27.740 -0.378 0.000 2.274 31 C HN 0.468 nan 8.230 nan 0.000 0.509 32 G N 6.639 115.467 108.800 0.047 0.000 2.433 32 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.216 32 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.216 32 G C -0.534 174.376 174.900 0.016 0.000 1.186 32 G CA 1.042 46.164 45.100 0.037 0.000 0.779 32 G HN 0.630 nan 8.290 nan 0.000 0.543 33 P HA -0.086 nan 4.420 nan 0.000 0.216 33 P C 1.800 179.101 177.300 0.001 0.000 1.150 33 P CA 1.096 64.205 63.100 0.015 0.000 0.843 33 P CB -0.207 31.510 31.700 0.028 0.000 0.787 34 C N -0.667 118.622 119.300 -0.018 0.000 2.419 34 C HA -0.101 4.359 4.460 -0.000 0.000 0.281 34 C C 2.355 177.323 174.990 -0.038 0.000 1.336 34 C CA 0.743 59.742 59.018 -0.031 0.000 1.770 34 C CB -1.487 26.224 27.740 -0.049 0.000 1.929 34 C HN 0.322 nan 8.230 nan 0.000 0.509 35 K N 0.438 120.821 120.400 -0.028 0.000 2.211 35 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 35 K C 1.734 178.320 176.600 -0.023 0.000 1.050 35 K CA 0.957 57.228 56.287 -0.026 0.000 0.945 35 K CB -0.033 32.459 32.500 -0.013 0.000 0.732 35 K HN 0.439 nan 8.250 nan 0.000 0.451 36 I N 0.349 120.911 120.570 -0.015 0.000 2.385 36 I HA -0.135 4.035 4.170 -0.000 0.000 0.244 36 I C 2.231 178.340 176.117 -0.013 0.000 1.089 36 I CA 0.729 62.021 61.300 -0.012 0.000 1.410 36 I CB -0.692 37.305 38.000 -0.005 0.000 1.117 36 I HN 0.110 nan 8.210 nan 0.000 0.429 37 L N 1.480 122.700 121.223 -0.006 0.000 2.027 37 L HA 0.012 4.352 4.340 -0.000 0.000 0.206 37 L C 2.406 179.266 176.870 -0.017 0.000 1.074 37 L CA 2.093 56.938 54.840 0.007 0.000 0.745 37 L CB -1.143 40.940 42.059 0.040 0.000 0.898 37 L HN 0.206 nan 8.230 nan 0.000 0.433 38 G N -0.109 108.660 108.800 -0.051 0.000 2.553 38 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 38 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 38 G C -0.586 174.265 174.900 -0.080 0.000 1.195 38 G CA 1.114 46.155 45.100 -0.098 0.000 0.779 38 G HN 0.389 nan 8.290 nan 0.000 0.577 39 P HA -0.058 nan 4.420 nan 0.000 0.215 39 P C 1.878 179.159 177.300 -0.031 0.000 1.153 39 P CA 1.227 64.299 63.100 -0.046 0.000 0.853 39 P CB -0.086 31.592 31.700 -0.036 0.000 0.788 40 R N -0.334 120.152 120.500 -0.023 0.000 2.096 40 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 40 R C 2.224 178.519 176.300 -0.008 0.000 1.127 40 R CA 1.027 57.118 56.100 -0.015 0.000 0.968 40 R CB -0.852 29.439 30.300 -0.014 0.000 0.861 40 R HN 0.153 nan 8.270 nan 0.000 0.440 41 L N 0.630 121.849 121.223 -0.006 0.000 2.093 41 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 41 L C 1.981 178.843 176.870 -0.014 0.000 1.085 41 L CA 1.703 56.545 54.840 0.004 0.000 0.755 41 L CB -0.350 41.713 42.059 0.007 0.000 0.904 41 L HN 0.351 nan 8.230 nan 0.000 0.435 42 E N -0.199 119.981 120.200 -0.033 0.000 2.072 42 E HA -0.280 4.070 4.350 -0.000 0.000 0.191 42 E C 2.125 178.716 176.600 -0.015 0.000 0.985 42 E CA 1.236 57.616 56.400 -0.033 0.000 0.801 42 E CB 0.085 29.758 29.700 -0.045 0.000 0.750 42 E HN 0.287 nan 8.360 nan 0.000 0.452 43 K N 0.152 120.544 120.400 -0.012 0.000 2.020 43 K HA -0.217 4.102 4.320 -0.000 0.000 0.212 43 K C 1.910 178.507 176.600 -0.006 0.000 1.050 43 K CA 1.726 58.010 56.287 -0.005 0.000 0.929 43 K CB 0.021 32.517 32.500 -0.007 0.000 0.714 43 K HN 0.064 nan 8.250 nan 0.000 0.443 44 M N 0.537 120.134 119.600 -0.005 0.000 2.319 44 M HA -0.069 4.410 4.480 -0.000 0.000 0.265 44 M C 2.185 178.479 176.300 -0.009 0.000 1.068 44 M CA 0.838 56.134 55.300 -0.005 0.000 1.118 44 M CB -0.496 32.109 32.600 0.009 0.000 1.395 44 M HN 0.033 nan 8.290 nan 0.000 0.435 45 V N 0.408 120.322 119.914 -0.000 0.000 2.358 45 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 45 V C 2.622 178.708 176.094 -0.013 0.000 1.047 45 V CA 1.687 63.985 62.300 -0.002 0.000 1.035 45 V CB -1.166 30.656 31.823 -0.002 0.000 0.658 45 V HN 0.462 nan 8.190 nan 0.000 0.452 46 A N -0.437 122.382 122.820 -0.001 0.000 1.969 46 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 46 A C 2.199 179.782 177.584 -0.002 0.000 1.169 46 A CA 1.535 53.591 52.037 0.031 0.000 0.635 46 A CB -0.420 18.605 19.000 0.042 0.000 0.810 46 A HN 0.536 nan 8.150 nan 0.000 0.445 47 K N -0.342 120.005 120.400 -0.087 0.000 2.360 47 K HA -0.113 4.207 4.320 -0.000 0.000 0.201 47 K C 1.338 177.588 176.600 -0.583 0.000 1.046 47 K CA 1.017 57.147 56.287 -0.261 0.000 0.945 47 K CB -0.014 32.400 32.500 -0.143 0.000 0.750 47 K HN 0.460 nan 8.250 nan 0.000 0.464 48 Q N -0.062 119.539 119.800 -0.330 0.000 2.360 48 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 48 Q C -0.524 175.386 176.000 -0.151 0.000 0.915 48 Q CA 0.290 55.947 55.803 -0.244 0.000 0.943 48 Q CB 0.169 28.850 28.738 -0.095 0.000 1.064 48 Q HN 0.330 nan 8.270 nan 0.000 0.511 49 H N 0.026 119.102 119.070 0.009 0.000 2.604 49 H HA -0.186 4.370 4.556 -0.000 0.000 0.321 49 H C 1.185 176.518 175.328 0.009 0.000 1.132 49 H CA 1.204 57.257 56.048 0.008 0.000 1.129 49 H CB -2.071 27.695 29.762 0.005 0.000 1.526 49 H HN 0.543 nan 8.280 nan 0.000 0.415 50 G N -0.525 108.338 108.800 0.104 0.000 2.148 50 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.254 50 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.254 50 G C 1.294 176.219 174.900 0.041 0.000 0.981 50 G CA 0.636 45.775 45.100 0.065 0.000 0.670 50 G HN 0.553 nan 8.290 nan 0.000 0.528 51 K N -0.902 119.515 120.400 0.028 0.000 2.288 51 K HA 0.266 4.586 4.320 -0.000 0.000 0.201 51 K C 0.653 177.255 176.600 0.003 0.000 1.048 51 K CA 1.252 57.546 56.287 0.011 0.000 0.956 51 K CB 0.320 32.819 32.500 -0.002 0.000 0.746 51 K HN 0.385 nan 8.250 nan 0.000 0.461 52 V N 0.514 120.433 119.914 0.008 0.000 2.888 52 V HA 0.277 4.397 4.120 -0.000 0.000 0.309 52 V C -0.654 175.454 176.094 0.023 0.000 1.114 52 V CA -0.989 61.316 62.300 0.008 0.000 0.940 52 V CB 2.194 34.019 31.823 0.003 0.000 1.021 52 V HN -0.278 nan 8.190 nan 0.000 0.426 53 V N 4.285 124.217 119.914 0.030 0.000 2.919 53 V HA 0.670 4.789 4.120 -0.000 0.000 0.316 53 V C -0.442 175.617 176.094 -0.059 0.000 1.077 53 V CA -0.697 61.631 62.300 0.046 0.000 0.977 53 V CB 2.084 34.005 31.823 0.164 0.000 1.039 53 V HN 0.928 nan 8.190 nan 0.000 0.441 54 M N 4.349 123.837 119.600 -0.186 0.000 2.190 54 M HA 0.767 5.246 4.480 -0.000 0.000 0.312 54 M C -0.766 175.069 176.300 -0.774 0.000 0.990 54 M CA -0.576 54.529 55.300 -0.325 0.000 0.927 54 M CB 1.513 33.989 32.600 -0.208 0.000 1.571 54 M HN 0.703 nan 8.290 nan 0.000 0.427 55 A N 5.619 128.003 122.820 -0.726 0.000 2.256 55 A HA 0.541 4.861 4.320 -0.000 0.000 0.317 55 A C -0.839 176.469 177.584 -0.459 0.000 1.318 55 A CA -0.669 50.828 52.037 -0.900 0.000 0.894 55 A CB 0.475 19.175 19.000 -0.500 0.000 1.165 55 A HN 0.881 nan 8.150 nan 0.000 0.525 56 K N 1.308 121.481 120.400 -0.379 0.000 2.205 56 K HA 0.527 4.847 4.320 -0.000 0.000 0.279 56 K C -1.010 175.503 176.600 -0.145 0.000 1.027 56 K CA -0.284 55.888 56.287 -0.192 0.000 0.932 56 K CB 1.699 34.096 32.500 -0.172 0.000 1.032 56 K HN 0.391 nan 8.250 nan 0.000 0.466 57 V N 3.147 122.951 119.914 -0.184 0.000 2.409 57 V HA 0.039 4.159 4.120 -0.000 0.000 0.290 57 V C -0.601 175.266 176.094 -0.378 0.000 1.017 57 V CA -0.937 61.124 62.300 -0.400 0.000 0.841 57 V CB 1.432 32.729 31.823 -0.875 0.000 1.003 57 V HN 0.743 nan 8.190 nan 0.000 0.426 58 D N 4.046 124.274 120.400 -0.286 0.000 2.344 58 D HA 0.129 4.768 4.640 -0.000 0.000 0.253 58 D C 1.052 177.285 176.300 -0.112 0.000 1.255 58 D CA 0.044 53.750 54.000 -0.490 0.000 0.894 58 D CB 1.345 42.027 40.800 -0.196 0.000 1.067 58 D HN 0.565 nan 8.370 nan 0.000 0.492 59 I N 3.405 123.892 120.570 -0.137 0.000 2.361 59 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 59 I C 1.035 177.217 176.117 0.109 0.000 1.133 59 I CA 0.968 62.329 61.300 0.100 0.000 1.413 59 I CB 0.296 38.398 38.000 0.170 0.000 1.073 59 I HN 0.294 nan 8.210 nan 0.000 0.424 60 D N 0.419 120.862 120.400 0.071 0.000 2.309 60 D HA -0.183 4.457 4.640 -0.000 0.000 0.212 60 D C 1.186 177.492 176.300 0.010 0.000 0.968 60 D CA 1.104 55.165 54.000 0.101 0.000 0.882 60 D CB -0.147 40.722 40.800 0.115 0.000 0.918 60 D HN 0.400 nan 8.370 nan 0.000 0.503 61 D N -1.326 119.041 120.400 -0.057 0.000 2.469 61 D HA -0.007 4.633 4.640 -0.000 0.000 0.215 61 D C -0.259 175.645 176.300 -0.659 0.000 1.154 61 D CA 0.056 53.887 54.000 -0.282 0.000 0.832 61 D CB 0.265 40.883 40.800 -0.304 0.000 1.008 61 D HN 0.123 nan 8.370 nan 0.000 0.506 62 H N -0.500 118.578 119.070 0.013 0.000 2.947 62 H HA 0.161 4.717 4.556 -0.000 0.000 0.222 62 H C 0.876 176.237 175.328 0.054 0.000 1.414 62 H CA 0.003 56.059 56.048 0.014 0.000 1.224 62 H CB 0.290 30.035 29.762 -0.028 0.000 2.100 62 H HN -0.074 nan 8.280 nan 0.000 0.524 63 T N 0.959 115.562 114.554 0.082 0.000 2.699 63 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 63 T C 1.872 176.614 174.700 0.070 0.000 1.036 63 T CA 2.145 64.289 62.100 0.074 0.000 1.147 63 T CB 0.029 68.915 68.868 0.031 0.000 0.862 63 T HN 0.612 nan 8.240 nan 0.000 0.446 64 D N 1.572 122.006 120.400 0.057 0.000 2.104 64 D HA -0.119 4.521 4.640 -0.000 0.000 0.194 64 D C 1.969 178.293 176.300 0.040 0.000 0.994 64 D CA 0.996 55.017 54.000 0.035 0.000 0.830 64 D CB -0.793 40.025 40.800 0.030 0.000 0.959 64 D HN 0.242 nan 8.370 nan 0.000 0.452 65 L N 1.084 122.355 121.223 0.080 0.000 2.056 65 L HA 0.071 4.411 4.340 -0.000 0.000 0.207 65 L C 2.828 179.865 176.870 0.278 0.000 1.078 65 L CA 1.292 56.195 54.840 0.104 0.000 0.749 65 L CB -1.620 40.391 42.059 -0.080 0.000 0.901 65 L HN 0.166 nan 8.230 nan 0.000 0.433 66 A N -0.085 122.900 122.820 0.276 0.000 1.892 66 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 66 A C 2.371 179.942 177.584 -0.021 0.000 1.188 66 A CA 2.114 54.181 52.037 0.050 0.000 0.631 66 A CB -0.787 18.254 19.000 0.070 0.000 0.822 66 A HN 0.384 nan 8.150 nan 0.000 0.447 67 I N -0.921 119.650 120.570 0.002 0.000 2.315 67 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 67 I C 2.580 178.649 176.117 -0.080 0.000 1.117 67 I CA 1.676 62.954 61.300 -0.035 0.000 1.404 67 I CB -0.332 37.653 38.000 -0.026 0.000 1.071 67 I HN 0.559 nan 8.210 nan 0.000 0.419 68 E N 0.716 120.846 120.200 -0.116 0.000 2.077 68 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 68 E C 1.316 177.648 176.600 -0.447 0.000 0.989 68 E CA 1.504 57.719 56.400 -0.308 0.000 0.800 68 E CB 0.021 29.450 29.700 -0.453 0.000 0.746 68 E HN 0.535 nan 8.360 nan 0.000 0.452 69 Y N 0.462 120.732 120.300 -0.051 0.000 2.493 69 Y HA 0.218 4.768 4.550 -0.000 0.000 0.275 69 Y C -0.249 175.578 175.900 -0.122 0.000 1.183 69 Y CA 0.200 58.262 58.100 -0.063 0.000 1.258 69 Y CB 0.392 38.830 38.460 -0.036 0.000 1.108 69 Y HN 0.014 nan 8.280 nan 0.000 0.521 70 E N -0.557 119.620 120.200 -0.037 0.000 2.320 70 E HA -0.174 4.176 4.350 -0.000 0.000 0.234 70 E C -0.862 175.674 176.600 -0.106 0.000 1.183 70 E CA 0.093 56.457 56.400 -0.059 0.000 0.713 70 E CB -1.547 28.133 29.700 -0.032 0.000 1.226 70 E HN 0.053 nan 8.360 nan 0.000 0.382 71 V N 1.636 121.433 119.914 -0.195 0.000 2.455 71 V HA 0.129 4.249 4.120 -0.000 0.000 0.273 71 V C 1.291 177.293 176.094 -0.153 0.000 1.045 71 V CA 0.951 63.070 62.300 -0.301 0.000 0.976 71 V CB 1.488 32.896 31.823 -0.693 0.000 0.993 71 V HN 0.462 nan 8.190 nan 0.000 0.475 72 S N 2.803 118.445 115.700 -0.096 0.000 2.603 72 S HA 0.657 5.127 4.470 -0.000 0.000 0.232 72 S C 0.262 174.864 174.600 0.004 0.000 1.016 72 S CA 0.302 58.481 58.200 -0.035 0.000 0.976 72 S CB 0.649 63.833 63.200 -0.027 0.000 0.921 72 S HN 1.147 nan 8.310 nan 0.000 0.516 73 A N 0.864 123.684 122.820 -0.001 0.000 2.612 73 A HA 0.739 5.059 4.320 -0.000 0.000 0.293 73 A C -0.929 176.675 177.584 0.033 0.000 1.075 73 A CA -0.465 51.602 52.037 0.051 0.000 0.680 73 A CB 1.329 20.352 19.000 0.039 0.000 1.279 73 A HN 1.095 nan 8.150 nan 0.000 0.411 74 V N -0.950 119.004 119.914 0.067 0.000 2.769 74 V HA 0.897 5.016 4.120 -0.000 0.000 0.312 74 V C -2.772 173.327 176.094 0.009 0.000 1.061 74 V CA -2.207 60.096 62.300 0.006 0.000 0.931 74 V CB 1.509 33.279 31.823 -0.087 0.000 1.010 74 V HN 0.777 nan 8.190 nan 0.000 0.433 75 P HA 0.427 nan 4.420 nan 0.000 0.274 75 P C -0.437 176.839 177.300 -0.040 0.000 1.231 75 P CA 0.152 63.248 63.100 -0.007 0.000 0.790 75 P CB 1.067 32.766 31.700 -0.003 0.000 0.951 76 T N 0.818 115.340 114.554 -0.053 0.000 2.886 76 T HA 0.415 4.765 4.350 -0.000 0.000 0.292 76 T C -0.739 173.862 174.700 -0.165 0.000 1.012 76 T CA -0.402 61.602 62.100 -0.160 0.000 0.982 76 T CB 1.297 70.048 68.868 -0.195 0.000 1.018 76 T HN 0.093 nan 8.240 nan 0.000 0.451 77 V N 4.467 124.104 119.914 -0.461 0.000 2.483 77 V HA 0.521 4.640 4.120 -0.000 0.000 0.297 77 V C -0.588 175.351 176.094 -0.258 0.000 1.027 77 V CA -0.836 61.173 62.300 -0.485 0.000 0.855 77 V CB 1.502 32.733 31.823 -0.987 0.000 0.995 77 V HN 0.696 nan 8.190 nan 0.000 0.424 78 L N 4.013 125.228 121.223 -0.014 0.000 2.317 78 L HA 0.839 5.179 4.340 -0.000 0.000 0.281 78 L C 0.383 177.331 176.870 0.131 0.000 1.024 78 L CA -0.633 54.249 54.840 0.071 0.000 0.810 78 L CB 1.750 43.830 42.059 0.035 0.000 1.240 78 L HN 0.703 nan 8.230 nan 0.000 0.427 79 A N 5.255 128.181 122.820 0.177 0.000 2.260 79 A HA 0.794 5.114 4.320 -0.000 0.000 0.308 79 A C -0.347 177.240 177.584 0.005 0.000 1.254 79 A CA -0.407 51.666 52.037 0.059 0.000 0.874 79 A CB 0.594 19.513 19.000 -0.135 0.000 1.153 79 A HN 0.762 nan 8.150 nan 0.000 0.527 80 M N 2.566 122.156 119.600 -0.017 0.000 2.393 80 M HA 0.457 4.937 4.480 -0.000 0.000 0.316 80 M C -0.399 175.884 176.300 -0.028 0.000 1.087 80 M CA -0.312 54.977 55.300 -0.018 0.000 0.937 80 M CB 2.384 34.961 32.600 -0.038 0.000 1.668 80 M HN 0.744 nan 8.290 nan 0.000 0.438 81 K N 2.219 122.609 120.400 -0.016 0.000 2.498 81 K HA 0.396 4.716 4.320 -0.000 0.000 0.254 81 K C -0.629 175.967 176.600 -0.006 0.000 0.933 81 K CA -0.372 55.903 56.287 -0.019 0.000 0.806 81 K CB 1.323 33.807 32.500 -0.028 0.000 1.301 81 K HN 0.830 nan 8.250 nan 0.000 0.432 82 N N 2.223 120.918 118.700 -0.009 0.000 2.710 82 N HA -0.273 4.467 4.740 -0.000 0.000 0.249 82 N C 0.511 176.028 175.510 0.011 0.000 1.059 82 N CA 0.959 54.008 53.050 -0.002 0.000 0.720 82 N CB -0.919 37.569 38.487 0.002 0.000 0.983 82 N HN 1.038 nan 8.380 nan 0.000 0.544 83 G N -1.561 107.245 108.800 0.009 0.000 2.184 83 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.264 83 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.264 83 G C -0.351 174.601 174.900 0.087 0.000 0.975 83 G CA 0.547 45.668 45.100 0.035 0.000 0.642 83 G HN 0.539 nan 8.290 nan 0.000 0.536 84 D N -0.071 120.372 120.400 0.072 0.000 2.229 84 D HA 0.488 5.128 4.640 -0.000 0.000 0.249 84 D C 0.553 176.909 176.300 0.094 0.000 1.027 84 D CA -0.495 53.566 54.000 0.101 0.000 0.923 84 D CB 1.921 42.763 40.800 0.069 0.000 1.174 84 D HN 0.055 nan 8.370 nan 0.000 0.443 85 V N 1.907 121.906 119.914 0.141 0.000 2.446 85 V HA 0.022 4.142 4.120 -0.000 0.000 0.276 85 V C 1.444 177.585 176.094 0.077 0.000 1.030 85 V CA -0.004 62.364 62.300 0.112 0.000 1.033 85 V CB 0.979 32.910 31.823 0.181 0.000 0.993 85 V HN 0.521 nan 8.190 nan 0.000 0.477 86 V N 0.405 120.344 119.914 0.041 0.000 3.605 86 V HA 0.516 4.636 4.120 -0.000 0.000 0.284 86 V C 0.237 176.342 176.094 0.018 0.000 1.386 86 V CA 0.385 62.698 62.300 0.021 0.000 1.053 86 V CB 0.619 32.434 31.823 -0.012 0.000 0.857 86 V HN 0.754 nan 8.190 nan 0.000 0.436 87 D N 0.326 120.753 120.400 0.045 0.000 2.653 87 D HA 0.522 5.162 4.640 -0.000 0.000 0.258 87 D C -1.452 175.001 176.300 0.254 0.000 1.252 87 D CA -0.264 53.807 54.000 0.118 0.000 0.777 87 D CB 2.749 43.542 40.800 -0.011 0.000 1.339 87 D HN 0.500 nan 8.370 nan 0.000 0.422 88 K N 0.276 120.907 120.400 0.385 0.000 2.625 88 K HA 0.569 4.889 4.320 -0.000 0.000 0.284 88 K C -1.917 174.858 176.600 0.292 0.000 0.984 88 K CA -0.794 55.660 56.287 0.278 0.000 0.865 88 K CB 1.467 34.036 32.500 0.115 0.000 1.468 88 K HN 0.309 nan 8.250 nan 0.000 0.407 89 F N -0.685 119.262 119.950 -0.004 0.000 2.668 89 F HA 0.712 5.239 4.527 0.000 0.000 0.309 89 F C -2.058 173.696 175.800 -0.075 0.000 1.117 89 F CA -1.094 56.857 58.000 -0.081 0.000 0.951 89 F CB 1.362 40.233 39.000 -0.214 0.000 1.323 89 F HN 0.256 nan 8.300 nan 0.000 0.451 90 V N 2.571 122.592 119.914 0.179 0.000 2.769 90 V HA 0.935 5.055 4.120 -0.000 0.000 0.312 90 V C 0.192 176.401 176.094 0.191 0.000 1.061 90 V CA 0.448 62.794 62.300 0.077 0.000 0.931 90 V CB 0.987 32.831 31.823 0.035 0.000 1.010 90 V HN 2.159 nan 8.190 nan 0.000 0.433 91 G N 5.323 114.201 108.800 0.130 0.000 2.632 91 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.224 91 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.224 91 G C -0.498 174.517 174.900 0.191 0.000 1.341 91 G CA -0.109 45.068 45.100 0.127 0.000 0.880 91 G HN 1.045 nan 8.290 nan 0.000 0.566 92 I N 0.891 121.515 120.570 0.090 0.000 2.396 92 I HA 0.437 4.607 4.170 -0.000 0.000 0.292 92 I C 0.597 176.666 176.117 -0.080 0.000 0.999 92 I CA -0.333 60.992 61.300 0.042 0.000 1.310 92 I CB 1.552 39.560 38.000 0.012 0.000 1.404 92 I HN 0.414 nan 8.210 nan 0.000 0.496 93 K N 3.449 123.732 120.400 -0.194 0.000 2.267 93 K HA 0.313 4.633 4.320 -0.000 0.000 0.246 93 K C -0.949 175.544 176.600 -0.178 0.000 0.954 93 K CA -0.871 55.227 56.287 -0.314 0.000 0.824 93 K CB 1.714 33.803 32.500 -0.685 0.000 1.167 93 K HN 0.584 nan 8.250 nan 0.000 0.431 94 D N 0.182 120.495 120.400 -0.145 0.000 2.377 94 D HA -0.003 4.637 4.640 -0.000 0.000 0.245 94 D C 0.565 176.811 176.300 -0.090 0.000 1.196 94 D CA -0.101 53.843 54.000 -0.093 0.000 0.962 94 D CB 0.607 41.366 40.800 -0.069 0.000 1.127 94 D HN 0.507 nan 8.370 nan 0.000 0.471 95 E N -0.491 119.674 120.200 -0.057 0.000 2.070 95 E HA -0.222 4.127 4.350 -0.000 0.000 0.197 95 E C 1.224 177.799 176.600 -0.042 0.000 1.004 95 E CA 1.583 57.957 56.400 -0.043 0.000 0.805 95 E CB -0.076 29.607 29.700 -0.028 0.000 0.744 95 E HN 0.489 nan 8.360 nan 0.000 0.451 96 D N 0.417 120.792 120.400 -0.042 0.000 2.144 96 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 96 D C 1.953 178.229 176.300 -0.040 0.000 0.984 96 D CA 1.073 55.053 54.000 -0.034 0.000 0.834 96 D CB -0.139 40.643 40.800 -0.031 0.000 0.955 96 D HN 0.242 nan 8.370 nan 0.000 0.465 97 Q N -0.338 119.417 119.800 -0.074 0.000 2.123 97 Q HA 0.030 4.370 4.340 -0.000 0.000 0.199 97 Q C 2.405 178.346 176.000 -0.098 0.000 0.966 97 Q CA 0.503 56.243 55.803 -0.105 0.000 0.845 97 Q CB 0.086 28.711 28.738 -0.187 0.000 0.907 97 Q HN 0.291 nan 8.270 nan 0.000 0.439 98 L N 0.324 121.483 121.223 -0.107 0.000 2.109 98 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 98 L C 2.419 179.337 176.870 0.080 0.000 1.086 98 L CA 1.084 55.899 54.840 -0.040 0.000 0.760 98 L CB -0.216 41.820 42.059 -0.039 0.000 0.910 98 L HN 0.241 nan 8.230 nan 0.000 0.437 99 E N 0.651 120.869 120.200 0.031 0.000 2.077 99 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 99 E C 2.127 178.756 176.600 0.048 0.000 0.989 99 E CA 1.517 57.935 56.400 0.031 0.000 0.800 99 E CB -0.049 29.652 29.700 0.002 0.000 0.746 99 E HN 0.369 nan 8.360 nan 0.000 0.452 100 A N 0.059 122.909 122.820 0.050 0.000 1.902 100 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 100 A C 2.185 179.827 177.584 0.096 0.000 1.181 100 A CA 1.417 53.485 52.037 0.052 0.000 0.623 100 A CB -1.042 17.980 19.000 0.036 0.000 0.818 100 A HN 0.503 nan 8.150 nan 0.000 0.443 101 F N 0.596 120.532 119.950 -0.024 0.000 2.095 101 F HA -0.174 4.353 4.527 -0.001 0.000 0.298 101 F C 1.936 177.752 175.800 0.027 0.000 1.104 101 F CA 1.942 59.950 58.000 0.012 0.000 1.232 101 F CB -0.256 38.758 39.000 0.023 0.000 0.987 101 F HN 0.146 nan 8.300 nan 0.000 0.475 102 L N 0.059 121.380 121.223 0.163 0.000 2.046 102 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 102 L C 2.413 179.256 176.870 -0.046 0.000 1.077 102 L CA 1.521 56.382 54.840 0.034 0.000 0.747 102 L CB -0.705 41.404 42.059 0.084 0.000 0.896 102 L HN 0.059 nan 8.230 nan 0.000 0.432 103 K N 0.133 120.519 120.400 -0.022 0.000 2.097 103 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 103 K C 2.180 178.743 176.600 -0.062 0.000 1.049 103 K CA 1.340 57.605 56.287 -0.036 0.000 0.933 103 K CB -0.106 32.383 32.500 -0.018 0.000 0.717 103 K HN 0.179 nan 8.250 nan 0.000 0.442 104 K N 1.049 121.396 120.400 -0.088 0.000 2.057 104 K HA -0.147 4.172 4.320 -0.000 0.000 0.206 104 K C 2.159 178.674 176.600 -0.142 0.000 1.050 104 K CA 0.844 57.068 56.287 -0.104 0.000 0.935 104 K CB -0.066 32.367 32.500 -0.110 0.000 0.715 104 K HN -0.009 nan 8.250 nan 0.000 0.439 105 L N 1.777 122.868 121.223 -0.221 0.000 2.012 105 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 105 L C 1.912 178.716 176.870 -0.111 0.000 1.073 105 L CA 1.587 56.305 54.840 -0.202 0.000 0.748 105 L CB -0.368 41.532 42.059 -0.264 0.000 0.891 105 L HN 0.240 nan 8.230 nan 0.000 0.431 106 I N -0.658 119.860 120.570 -0.087 0.000 2.099 106 I HA -0.105 4.065 4.170 -0.000 0.000 0.239 106 I C 1.425 177.517 176.117 -0.042 0.000 1.066 106 I CA 1.268 62.536 61.300 -0.053 0.000 1.324 106 I CB -0.881 37.095 38.000 -0.040 0.000 1.037 106 I HN 0.437 nan 8.210 nan 0.000 0.401 107 G N 0.000 108.775 108.800 -0.041 0.000 5.446 107 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 107 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 107 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925