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 3knn_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.562 174.600 -0.063 0.000 1.055 4 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 4 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 5 L N 2.753 123.936 121.223 -0.067 0.000 2.768 5 L HA -0.095 4.245 4.340 -0.000 0.000 0.566 5 L C -0.125 176.766 176.870 0.035 0.000 1.001 5 L CA 1.119 55.932 54.840 -0.046 0.000 1.287 5 L CB -0.097 41.867 42.059 -0.158 0.000 1.674 5 L HN 0.565 nan 8.230 nan 0.000 0.827 6 K N 2.831 123.253 120.400 0.036 0.000 2.644 6 K HA 0.334 4.654 4.320 -0.000 0.000 0.198 6 K C 0.230 176.857 176.600 0.044 0.000 1.113 6 K CA -0.201 56.112 56.287 0.044 0.000 1.073 6 K CB 0.458 32.973 32.500 0.025 0.000 0.811 6 K HN 0.448 nan 8.250 nan 0.000 0.508 7 K N 0.532 120.965 120.400 0.055 0.000 3.365 7 K HA 0.444 4.764 4.320 -0.000 0.000 0.187 7 K C -0.915 175.727 176.600 0.070 0.000 1.062 7 K CA 0.118 56.435 56.287 0.049 0.000 0.882 7 K CB 1.205 33.725 32.500 0.034 0.000 0.750 7 K HN 0.478 nan 8.250 nan 0.000 0.479 8 G N -1.316 107.543 108.800 0.099 0.000 2.347 8 G HA2 0.119 4.079 3.960 -0.000 0.000 0.303 8 G HA3 0.119 4.079 3.960 -0.000 0.000 0.303 8 G C -0.652 174.356 174.900 0.180 0.000 1.481 8 G CA -0.693 44.480 45.100 0.123 0.000 0.914 8 G HN -0.130 nan 8.290 nan 0.000 0.638 9 V N 1.405 121.372 119.914 0.088 0.000 3.578 9 V HA 0.179 4.299 4.120 -0.000 0.000 0.290 9 V C 1.856 177.708 176.094 -0.403 0.000 1.376 9 V CA 1.065 63.304 62.300 -0.102 0.000 1.083 9 V CB -1.623 30.113 31.823 -0.145 0.000 0.911 9 V HN 1.653 nan 8.190 nan 0.000 0.433 10 F N -0.856 119.101 119.950 0.011 0.000 3.116 10 F HA -0.303 4.224 4.527 -0.000 0.000 0.290 10 F C 0.518 176.325 175.800 0.013 0.000 0.812 10 F CA 0.684 58.694 58.000 0.015 0.000 0.912 10 F CB -2.200 36.813 39.000 0.022 0.000 1.277 10 F HN 0.122 nan 8.300 nan 0.000 0.411 11 V N 2.474 122.207 119.914 -0.301 0.000 2.763 11 V HA 0.108 4.228 4.120 -0.000 0.000 0.306 11 V C 0.733 176.760 176.094 -0.111 0.000 1.059 11 V CA -0.239 61.916 62.300 -0.242 0.000 1.138 11 V CB 0.502 32.172 31.823 -0.256 0.000 0.940 11 V HN 0.289 nan 8.190 nan 0.000 0.489 12 D N 4.500 124.824 120.400 -0.127 0.000 2.341 12 D HA 0.199 4.839 4.640 -0.000 0.000 0.245 12 D C 0.662 176.808 176.300 -0.257 0.000 1.106 12 D CA -0.165 53.732 54.000 -0.171 0.000 0.905 12 D CB 1.262 41.895 40.800 -0.278 0.000 1.202 12 D HN 0.677 nan 8.370 nan 0.000 0.426 13 D N 0.190 120.505 120.400 -0.142 0.000 2.084 13 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 13 D C 1.895 178.145 176.300 -0.084 0.000 0.985 13 D CA 1.118 55.073 54.000 -0.075 0.000 0.826 13 D CB -0.520 40.295 40.800 0.024 0.000 0.978 13 D HN 0.589 nan 8.370 nan 0.000 0.456 14 H N 1.171 120.250 119.070 0.016 0.000 2.444 14 H HA -0.145 4.411 4.556 -0.000 0.000 0.294 14 H C 1.769 177.103 175.328 0.011 0.000 1.125 14 H CA 0.925 56.983 56.048 0.017 0.000 1.230 14 H CB -0.659 29.123 29.762 0.034 0.000 1.361 14 H HN 0.156 nan 8.280 nan 0.000 0.508 15 L N 0.158 121.284 121.223 -0.162 0.000 2.068 15 L HA -0.026 4.314 4.340 -0.000 0.000 0.204 15 L C 2.820 179.640 176.870 -0.083 0.000 1.076 15 L CA 0.536 55.320 54.840 -0.093 0.000 0.753 15 L CB -1.629 40.344 42.059 -0.143 0.000 0.910 15 L HN 0.220 nan 8.230 nan 0.000 0.439 16 L N 0.781 121.942 121.223 -0.105 0.000 1.990 16 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 16 L C 2.694 179.529 176.870 -0.057 0.000 1.072 16 L CA 1.931 56.723 54.840 -0.081 0.000 0.755 16 L CB -0.712 41.301 42.059 -0.077 0.000 0.889 16 L HN 0.381 nan 8.230 nan 0.000 0.432 17 E N -0.850 119.329 120.200 -0.035 0.000 2.097 17 E HA -0.328 4.022 4.350 -0.000 0.000 0.196 17 E C 2.112 178.691 176.600 -0.036 0.000 1.000 17 E CA 1.542 57.928 56.400 -0.023 0.000 0.804 17 E CB -0.051 29.650 29.700 0.001 0.000 0.740 17 E HN 0.283 nan 8.360 nan 0.000 0.454 18 K N -0.036 120.340 120.400 -0.040 0.000 2.288 18 K HA -0.056 4.264 4.320 -0.000 0.000 0.201 18 K C 1.731 178.263 176.600 -0.113 0.000 1.048 18 K CA 0.681 56.932 56.287 -0.061 0.000 0.956 18 K CB -0.004 32.469 32.500 -0.045 0.000 0.746 18 K HN 0.028 nan 8.250 nan 0.000 0.461 19 V N 0.956 120.802 119.914 -0.114 0.000 2.358 19 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 19 V C 2.101 178.113 176.094 -0.137 0.000 1.047 19 V CA 1.695 63.902 62.300 -0.155 0.000 1.035 19 V CB -0.454 31.305 31.823 -0.107 0.000 0.658 19 V HN 0.235 nan 8.190 nan 0.000 0.452 20 L N -0.459 120.713 121.223 -0.085 0.000 2.049 20 L HA -0.074 4.266 4.340 -0.000 0.000 0.203 20 L C 2.505 179.342 176.870 -0.056 0.000 1.074 20 L CA 1.538 56.343 54.840 -0.058 0.000 0.749 20 L CB -0.982 41.053 42.059 -0.039 0.000 0.907 20 L HN 0.264 nan 8.230 nan 0.000 0.439 21 E N 0.657 120.825 120.200 -0.054 0.000 2.085 21 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 21 E C 2.186 178.754 176.600 -0.053 0.000 0.994 21 E CA 1.059 57.433 56.400 -0.044 0.000 0.801 21 E CB -0.066 29.613 29.700 -0.036 0.000 0.743 21 E HN 0.355 nan 8.360 nan 0.000 0.453 22 L N 0.941 122.109 121.223 -0.091 0.000 2.492 22 L HA -0.026 4.314 4.340 -0.000 0.000 0.223 22 L C 2.042 178.852 176.870 -0.101 0.000 1.132 22 L CA 0.811 55.587 54.840 -0.107 0.000 0.850 22 L CB -0.778 41.174 42.059 -0.178 0.000 0.966 22 L HN 0.181 nan 8.230 nan 0.000 0.454 23 N N 1.492 120.131 118.700 -0.102 0.000 2.171 23 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 23 N C 1.060 176.570 175.510 -0.000 0.000 1.021 23 N CA 0.834 53.862 53.050 -0.036 0.000 0.854 23 N CB 0.068 38.533 38.487 -0.037 0.000 0.994 23 N HN 0.172 nan 8.380 nan 0.000 0.426 24 A N 0.639 123.450 122.820 -0.015 0.000 2.618 24 A HA 0.208 4.528 4.320 -0.000 0.000 0.293 24 A C 0.336 177.921 177.584 0.002 0.000 1.413 24 A CA 0.106 52.140 52.037 -0.005 0.000 1.074 24 A CB -0.536 18.458 19.000 -0.011 0.000 1.087 24 A HN 0.406 nan 8.150 nan 0.000 0.553 25 K N 0.383 120.791 120.400 0.013 0.000 3.567 25 K HA -0.155 4.165 4.320 -0.000 0.000 0.263 25 K C 0.671 177.291 176.600 0.034 0.000 0.932 25 K CA 1.183 57.481 56.287 0.017 0.000 1.141 25 K CB -2.092 30.414 32.500 0.010 0.000 1.255 25 K HN 2.380 nan 8.250 nan 0.000 0.577 26 G N 2.432 111.263 108.800 0.052 0.000 2.531 26 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.283 26 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.283 26 G C -0.026 174.937 174.900 0.106 0.000 1.068 26 G CA 0.887 46.058 45.100 0.118 0.000 1.273 26 G HN 0.271 nan 8.290 nan 0.000 0.532 27 E N 0.585 120.830 120.200 0.075 0.000 4.126 27 E HA 0.573 4.922 4.350 -0.000 0.000 0.314 27 E C 1.612 178.257 176.600 0.075 0.000 1.438 27 E CA -0.508 55.920 56.400 0.047 0.000 1.682 27 E CB 0.283 29.988 29.700 0.007 0.000 1.454 27 E HN 0.279 nan 8.360 nan 0.000 0.810 28 K N 0.264 120.684 120.400 0.034 0.000 2.722 28 K HA 0.024 4.344 4.320 -0.000 0.000 0.298 28 K C 0.440 177.072 176.600 0.053 0.000 1.093 28 K CA 0.508 56.812 56.287 0.029 0.000 0.935 28 K CB -0.009 32.491 32.500 -0.001 0.000 1.038 28 K HN 0.388 nan 8.250 nan 0.000 0.465 29 R N -0.752 119.754 120.500 0.010 0.000 2.471 29 R HA 0.197 4.537 4.340 -0.000 0.000 0.340 29 R C 0.554 176.830 176.300 -0.041 0.000 0.743 29 R CA -0.057 56.043 56.100 -0.000 0.000 0.989 29 R CB -1.479 28.839 30.300 0.031 0.000 1.631 29 R HN 0.361 nan 8.270 nan 0.000 0.541 30 L N 1.581 122.779 121.223 -0.041 0.000 2.869 30 L HA 0.279 4.619 4.340 -0.000 0.000 0.259 30 L C 0.056 176.885 176.870 -0.068 0.000 1.162 30 L CA 0.124 54.934 54.840 -0.051 0.000 0.975 30 L CB -0.127 41.913 42.059 -0.032 0.000 1.217 30 L HN 0.424 nan 8.230 nan 0.000 0.418 31 I N 1.225 121.752 120.570 -0.071 0.000 2.483 31 I HA -0.038 4.132 4.170 -0.000 0.000 0.291 31 I C 0.431 176.471 176.117 -0.129 0.000 1.112 31 I CA -0.035 61.219 61.300 -0.076 0.000 1.350 31 I CB 0.107 38.067 38.000 -0.067 0.000 1.419 31 I HN 0.199 nan 8.210 nan 0.000 0.523 32 K N 4.733 125.033 120.400 -0.167 0.000 2.362 32 K HA 0.624 4.944 4.320 -0.000 0.000 0.245 32 K C -0.096 176.376 176.600 -0.213 0.000 1.040 32 K CA -0.338 55.722 56.287 -0.377 0.000 0.961 32 K CB 1.201 33.378 32.500 -0.537 0.000 1.252 32 K HN 0.676 nan 8.250 nan 0.000 0.503 33 T N -1.966 112.362 114.554 -0.377 0.000 2.636 33 T HA 0.242 4.592 4.350 -0.000 0.000 0.298 33 T C -1.699 172.926 174.700 -0.124 0.000 1.849 33 T CA -0.719 61.395 62.100 0.024 0.000 0.963 33 T CB 0.215 69.117 68.868 0.056 0.000 1.907 33 T HN 0.688 nan 8.240 nan 0.000 0.496 34 W N 1.456 122.853 121.300 0.161 0.000 1.213 34 W HA 0.231 4.891 4.660 -0.000 0.000 0.194 34 W C 0.900 177.534 176.519 0.192 0.000 0.748 34 W CA 0.158 57.605 57.345 0.170 0.000 0.971 34 W CB 0.191 29.692 29.460 0.067 0.000 0.862 34 W HN 0.786 nan 8.180 nan 0.000 0.427 35 S N 0.540 116.457 115.700 0.361 0.000 2.979 35 S HA 0.131 4.601 4.470 -0.000 0.000 0.210 35 S C 1.128 175.838 174.600 0.184 0.000 1.364 35 S CA -0.569 57.792 58.200 0.269 0.000 1.208 35 S CB -0.368 62.946 63.200 0.190 0.000 1.167 35 S HN 0.323 nan 8.310 nan 0.000 0.519 36 R N 1.401 122.018 120.500 0.194 0.000 2.395 36 R HA -0.043 4.297 4.340 -0.000 0.000 0.203 36 R C 1.725 178.127 176.300 0.170 0.000 1.076 36 R CA 0.757 56.955 56.100 0.164 0.000 1.059 36 R CB -0.687 29.705 30.300 0.152 0.000 0.860 36 R HN 0.718 nan 8.270 nan 0.000 0.476 37 R N 0.825 121.438 120.500 0.187 0.000 2.189 37 R HA 0.068 4.408 4.340 -0.000 0.000 0.203 37 R C 0.686 177.161 176.300 0.292 0.000 1.012 37 R CA 0.542 56.779 56.100 0.229 0.000 1.015 37 R CB -0.001 30.430 30.300 0.218 0.000 0.938 37 R HN 0.178 nan 8.270 nan 0.000 0.472 38 S N 0.580 116.369 115.700 0.148 0.000 2.606 38 S HA 0.155 4.625 4.470 -0.000 0.000 0.257 38 S C -0.012 174.520 174.600 -0.113 0.000 1.327 38 S CA -0.467 57.714 58.200 -0.032 0.000 0.984 38 S CB 1.195 64.352 63.200 -0.072 0.000 0.941 38 S HN 0.158 nan 8.310 nan 0.000 0.576 39 T N 1.240 115.582 114.554 -0.353 0.000 2.867 39 T HA 0.460 4.810 4.350 -0.000 0.000 0.282 39 T C 0.506 175.132 174.700 -0.123 0.000 1.000 39 T CA -0.572 61.368 62.100 -0.266 0.000 1.042 39 T CB 0.444 69.027 68.868 -0.475 0.000 0.973 39 T HN 0.532 nan 8.240 nan 0.000 0.465 40 I N 2.055 122.612 120.570 -0.022 0.000 3.045 40 I HA 0.049 4.219 4.170 -0.000 0.000 0.288 40 I C 0.158 176.241 176.117 -0.056 0.000 1.238 40 I CA -0.123 61.164 61.300 -0.021 0.000 1.396 40 I CB 0.348 38.351 38.000 0.005 0.000 1.355 40 I HN 0.264 nan 8.210 nan 0.000 0.601 41 V N 3.609 123.494 119.914 -0.048 0.000 2.435 41 V HA 0.269 4.389 4.120 -0.000 0.000 0.290 41 V C -2.340 173.740 176.094 -0.024 0.000 1.030 41 V CA -2.330 59.943 62.300 -0.046 0.000 0.881 41 V CB 0.947 32.742 31.823 -0.048 0.000 0.983 41 V HN 0.567 nan 8.190 nan 0.000 0.445 42 P HA -0.017 nan 4.420 nan 0.000 0.250 42 P C 0.309 177.611 177.300 0.002 0.000 1.161 42 P CA 0.935 64.027 63.100 -0.014 0.000 0.863 42 P CB -0.114 31.575 31.700 -0.018 0.000 0.827 43 E N 2.897 123.102 120.200 0.008 0.000 2.276 43 E HA -0.164 4.186 4.350 -0.000 0.000 0.222 43 E C -0.324 176.320 176.600 0.073 0.000 1.229 43 E CA 0.214 56.629 56.400 0.025 0.000 0.684 43 E CB -0.873 28.842 29.700 0.025 0.000 1.198 43 E HN 0.248 nan 8.360 nan 0.000 0.400 44 M N -0.003 119.637 119.600 0.067 0.000 2.371 44 M HA 0.090 4.570 4.480 -0.000 0.000 0.246 44 M C 0.543 176.893 176.300 0.084 0.000 1.103 44 M CA 0.224 55.613 55.300 0.149 0.000 1.010 44 M CB 0.208 32.847 32.600 0.065 0.000 1.457 44 M HN 0.233 nan 8.290 nan 0.000 0.486 45 V N -0.640 119.278 119.914 0.008 0.000 2.720 45 V HA 0.422 4.542 4.120 -0.000 0.000 0.307 45 V C 1.343 177.343 176.094 -0.158 0.000 1.071 45 V CA 0.562 62.850 62.300 -0.020 0.000 1.199 45 V CB -0.742 31.062 31.823 -0.032 0.000 0.900 45 V HN 0.782 nan 8.190 nan 0.000 0.494 46 G N 2.872 111.654 108.800 -0.030 0.000 2.336 46 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.233 46 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.233 46 G C 0.102 174.776 174.900 -0.376 0.000 1.053 46 G CA 0.331 45.296 45.100 -0.226 0.000 0.625 46 G HN 1.207 nan 8.290 nan 0.000 0.511 47 H N 2.045 121.095 119.070 -0.034 0.000 2.597 47 H HA 0.516 5.072 4.556 -0.000 0.000 0.303 47 H C 0.222 175.484 175.328 -0.110 0.000 1.057 47 H CA 0.529 56.528 56.048 -0.082 0.000 1.261 47 H CB 0.705 30.435 29.762 -0.054 0.000 1.397 47 H HN 0.416 nan 8.280 nan 0.000 0.461 48 T N 1.837 116.331 114.554 -0.100 0.000 2.733 48 T HA 0.494 4.844 4.350 -0.000 0.000 0.294 48 T C 0.397 175.049 174.700 -0.079 0.000 0.956 48 T CA -0.790 61.224 62.100 -0.144 0.000 0.987 48 T CB 0.100 68.777 68.868 -0.318 0.000 0.920 48 T HN 0.179 nan 8.240 nan 0.000 0.470 49 I N 2.712 123.249 120.570 -0.056 0.000 2.385 49 I HA 0.549 4.719 4.170 -0.000 0.000 0.294 49 I C 0.599 176.678 176.117 -0.064 0.000 0.988 49 I CA -1.026 60.236 61.300 -0.062 0.000 1.265 49 I CB 1.324 39.294 38.000 -0.050 0.000 1.388 49 I HN 0.836 nan 8.210 nan 0.000 0.480 50 A N 6.384 129.141 122.820 -0.105 0.000 2.366 50 A HA 0.644 4.964 4.320 -0.000 0.000 0.322 50 A C 0.029 177.546 177.584 -0.113 0.000 1.397 50 A CA -0.493 51.489 52.037 -0.091 0.000 0.984 50 A CB -0.209 18.718 19.000 -0.123 0.000 1.149 50 A HN 0.503 nan 8.150 nan 0.000 0.540 51 V N 1.439 121.347 119.914 -0.011 0.000 3.385 51 V HA 0.152 4.272 4.120 -0.000 0.000 0.301 51 V C -0.245 175.907 176.094 0.097 0.000 1.082 51 V CA -0.208 62.102 62.300 0.016 0.000 1.085 51 V CB 0.816 32.681 31.823 0.069 0.000 1.152 51 V HN 0.724 nan 8.190 nan 0.000 0.465 52 Y N 2.690 122.918 120.300 -0.120 0.000 2.338 52 Y HA 0.339 4.889 4.550 -0.000 0.000 0.328 52 Y C 1.150 177.023 175.900 -0.046 0.000 0.965 52 Y CA -1.241 56.766 58.100 -0.154 0.000 1.208 52 Y CB 1.011 39.191 38.460 -0.467 0.000 1.132 52 Y HN 0.707 nan 8.280 nan 0.000 0.469 53 N N 2.907 121.434 118.700 -0.288 0.000 2.461 53 N HA 0.128 4.868 4.740 -0.000 0.000 0.188 53 N C 1.109 176.448 175.510 -0.286 0.000 1.134 53 N CA 0.930 53.860 53.050 -0.201 0.000 0.878 53 N CB 0.659 39.052 38.487 -0.157 0.000 0.972 53 N HN 0.955 nan 8.380 nan 0.000 0.456 54 G N 0.580 108.981 108.800 -0.666 0.000 2.352 54 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.204 54 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.204 54 G C 0.843 175.351 174.900 -0.653 0.000 1.004 54 G CA 0.294 45.133 45.100 -0.434 0.000 0.648 54 G HN 0.430 nan 8.290 nan 0.000 0.491 55 K N 0.189 120.112 120.400 -0.795 0.000 2.273 55 K HA 0.325 4.645 4.320 -0.000 0.000 0.206 55 K C 1.318 177.673 176.600 -0.409 0.000 1.072 55 K CA 1.159 57.193 56.287 -0.423 0.000 0.953 55 K CB 0.132 32.505 32.500 -0.211 0.000 1.043 55 K HN 0.619 nan 8.250 nan 0.000 0.477 56 Q N -1.348 118.142 119.800 -0.517 0.000 2.943 56 Q HA 0.253 4.593 4.340 -0.000 0.000 0.341 56 Q C -1.129 174.753 176.000 -0.198 0.000 0.858 56 Q CA -0.974 54.697 55.803 -0.219 0.000 0.804 56 Q CB 1.011 29.690 28.738 -0.099 0.000 1.399 56 Q HN 0.034 nan 8.270 nan 0.000 0.511 57 H N 1.163 120.269 119.070 0.060 0.000 2.594 57 H HA 0.348 4.904 4.556 -0.000 0.000 0.304 57 H C -0.509 174.803 175.328 -0.026 0.000 1.068 57 H CA -0.440 55.608 56.048 -0.001 0.000 1.308 57 H CB 1.474 31.215 29.762 -0.034 0.000 1.409 57 H HN 0.467 nan 8.280 nan 0.000 0.460 58 V N 2.985 122.956 119.914 0.096 0.000 2.339 58 V HA 0.284 4.404 4.120 -0.000 0.000 0.261 58 V C -2.312 173.806 176.094 0.040 0.000 1.058 58 V CA -2.092 60.237 62.300 0.049 0.000 0.897 58 V CB 0.798 32.642 31.823 0.034 0.000 1.052 58 V HN 0.478 nan 8.190 nan 0.000 0.480 59 P HA 0.124 nan 4.420 nan 0.000 0.264 59 P C -0.189 177.118 177.300 0.011 0.000 1.537 59 P CA 0.463 63.563 63.100 -0.000 0.000 1.189 59 P CB 1.229 32.923 31.700 -0.010 0.000 1.687 60 V N 5.424 125.350 119.914 0.020 0.000 2.481 60 V HA 0.180 4.300 4.120 -0.000 0.000 0.286 60 V C 0.692 176.805 176.094 0.032 0.000 1.042 60 V CA -0.726 61.602 62.300 0.048 0.000 0.928 60 V CB 0.928 32.797 31.823 0.077 0.000 0.986 60 V HN 0.388 nan 8.190 nan 0.000 0.462 61 Y N 5.713 125.973 120.300 -0.066 0.000 3.089 61 Y HA 0.355 4.905 4.550 -0.000 0.000 0.520 61 Y C 0.387 176.202 175.900 -0.142 0.000 1.318 61 Y CA 0.671 58.721 58.100 -0.084 0.000 2.186 61 Y CB 0.495 38.916 38.460 -0.066 0.000 1.739 61 Y HN 0.583 nan 8.280 nan 0.000 0.671 62 I N -0.003 120.824 120.570 0.429 0.000 2.660 62 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 62 I C -1.278 174.814 176.117 -0.041 0.000 1.735 62 I CA 0.181 61.525 61.300 0.074 0.000 1.042 62 I CB 1.153 39.202 38.000 0.080 0.000 1.565 62 I HN 0.530 nan 8.210 nan 0.000 0.479 63 T N 4.126 118.606 114.554 -0.123 0.000 2.792 63 T HA 0.387 4.737 4.350 -0.000 0.000 0.303 63 T C 0.669 175.325 174.700 -0.073 0.000 1.310 63 T CA 0.207 62.227 62.100 -0.133 0.000 1.007 63 T CB 1.322 70.069 68.868 -0.202 0.000 1.335 63 T HN 0.781 nan 8.240 nan 0.000 0.504 64 E N 1.601 121.767 120.200 -0.057 0.000 2.233 64 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 64 E C 1.022 177.617 176.600 -0.007 0.000 1.004 64 E CA 2.133 58.515 56.400 -0.030 0.000 0.819 64 E CB -0.376 29.307 29.700 -0.029 0.000 0.738 64 E HN 0.592 nan 8.360 nan 0.000 0.478 65 N N 1.745 120.446 118.700 0.002 0.000 2.039 65 N HA -0.119 4.621 4.740 -0.000 0.000 0.193 65 N C 1.065 176.648 175.510 0.122 0.000 1.044 65 N CA 1.820 54.902 53.050 0.054 0.000 0.847 65 N CB -0.401 38.123 38.487 0.061 0.000 1.030 65 N HN 0.397 nan 8.380 nan 0.000 0.422 66 M N 0.342 120.023 119.600 0.135 0.000 2.821 66 M HA 0.273 4.753 4.480 -0.000 0.000 0.305 66 M C -0.581 175.777 176.300 0.097 0.000 1.466 66 M CA 0.112 55.563 55.300 0.252 0.000 1.526 66 M CB 0.388 33.013 32.600 0.042 0.000 1.321 66 M HN -0.103 nan 8.290 nan 0.000 0.492 67 V N 1.974 121.939 119.914 0.085 0.000 3.193 67 V HA 0.188 4.308 4.120 -0.000 0.000 0.237 67 V C 1.969 178.057 176.094 -0.009 0.000 1.447 67 V CA 0.915 63.224 62.300 0.014 0.000 1.227 67 V CB 0.350 32.165 31.823 -0.012 0.000 1.040 67 V HN 0.851 nan 8.190 nan 0.000 0.458 68 G N -0.293 108.447 108.800 -0.100 0.000 2.813 68 G HA2 0.023 3.983 3.960 -0.000 0.000 0.209 68 G HA3 0.023 3.983 3.960 -0.000 0.000 0.209 68 G C 0.562 175.379 174.900 -0.138 0.000 1.150 68 G CA 0.141 45.155 45.100 -0.144 0.000 0.785 68 G HN 0.473 nan 8.290 nan 0.000 0.535 69 H N 0.397 119.565 119.070 0.163 0.000 2.509 69 H HA 0.374 4.930 4.556 -0.000 0.000 0.359 69 H C -0.003 175.470 175.328 0.242 0.000 1.253 69 H CA -0.107 56.067 56.048 0.209 0.000 1.373 69 H CB 1.054 31.008 29.762 0.319 0.000 1.555 69 H HN -0.047 nan 8.280 nan 0.000 0.586 70 K N 1.613 122.225 120.400 0.353 0.000 2.110 70 K HA 0.203 4.523 4.320 -0.000 0.000 0.263 70 K C 1.264 178.072 176.600 0.345 0.000 0.975 70 K CA -0.665 55.788 56.287 0.278 0.000 0.895 70 K CB 1.238 33.880 32.500 0.237 0.000 1.060 70 K HN 0.469 nan 8.250 nan 0.000 0.448 71 L N 1.373 122.776 121.223 0.300 0.000 2.721 71 L HA -0.094 4.246 4.340 -0.000 0.000 0.241 71 L C 1.520 178.551 176.870 0.269 0.000 1.168 71 L CA 0.891 55.941 54.840 0.349 0.000 0.866 71 L CB -0.415 41.752 42.059 0.179 0.000 0.996 71 L HN 0.833 nan 8.230 nan 0.000 0.451 72 G N -1.072 107.828 108.800 0.167 0.000 2.986 72 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.213 72 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.213 72 G C 0.974 175.846 174.900 -0.046 0.000 1.156 72 G CA -0.230 44.916 45.100 0.077 0.000 0.763 72 G HN 0.368 nan 8.290 nan 0.000 0.547 73 E N -0.096 119.985 120.200 -0.199 0.000 2.349 73 E HA 0.272 4.622 4.350 -0.000 0.000 0.201 73 E C -0.393 175.491 176.600 -1.193 0.000 1.087 73 E CA -0.223 55.807 56.400 -0.617 0.000 1.128 73 E CB 0.103 29.362 29.700 -0.734 0.000 1.188 73 E HN 0.499 nan 8.360 nan 0.000 0.445 74 F N -0.796 119.150 119.950 -0.007 0.000 3.087 74 F HA 0.271 4.798 4.527 -0.000 0.000 0.371 74 F C 0.302 176.099 175.800 -0.005 0.000 1.144 74 F CA -0.513 57.482 58.000 -0.009 0.000 1.030 74 F CB 0.885 39.889 39.000 0.008 0.000 1.366 74 F HN -0.068 nan 8.300 nan 0.000 0.522 75 A N 2.613 125.483 122.820 0.084 0.000 2.709 75 A HA 0.608 4.928 4.320 -0.000 0.000 0.332 75 A C -2.571 175.008 177.584 -0.008 0.000 1.241 75 A CA -1.417 50.648 52.037 0.047 0.000 0.782 75 A CB -0.113 18.921 19.000 0.058 0.000 1.109 75 A HN -0.070 nan 8.150 nan 0.000 0.472 76 P HA 0.048 nan 4.420 nan 0.000 0.264 76 P C 0.540 177.817 177.300 -0.038 0.000 1.193 76 P CA 0.506 63.584 63.100 -0.037 0.000 0.763 76 P CB 0.769 32.450 31.700 -0.033 0.000 0.810 77 T N 0.743 115.276 114.554 -0.034 0.000 3.186 77 T HA 0.311 4.661 4.350 -0.000 0.000 0.257 77 T C 0.627 175.311 174.700 -0.027 0.000 1.029 77 T CA -0.343 61.736 62.100 -0.036 0.000 0.916 77 T CB 0.100 68.956 68.868 -0.020 0.000 1.041 77 T HN 0.391 nan 8.240 nan 0.000 0.562 78 R N -0.204 120.284 120.500 -0.021 0.000 2.781 78 R HA 0.546 4.886 4.340 -0.000 0.000 0.269 78 R C -1.304 175.003 176.300 0.012 0.000 1.025 78 R CA -0.810 55.288 56.100 -0.004 0.000 0.914 78 R CB 1.570 31.872 30.300 0.004 0.000 1.236 78 R HN 0.055 nan 8.270 nan 0.000 0.465 79 T N 1.610 116.185 114.554 0.036 0.000 2.767 79 T HA 0.358 4.708 4.350 -0.000 0.000 0.284 79 T C -1.183 173.623 174.700 0.177 0.000 0.973 79 T CA -0.189 61.958 62.100 0.078 0.000 0.996 79 T CB 0.240 69.144 68.868 0.061 0.000 0.927 79 T HN 0.582 nan 8.240 nan 0.000 0.456 80 Y N 2.747 123.037 120.300 -0.017 0.000 2.971 80 Y HA -0.202 4.348 4.550 -0.000 0.000 0.082 80 Y C 0.085 175.975 175.900 -0.016 0.000 2.260 80 Y CA -0.409 57.682 58.100 -0.015 0.000 1.084 80 Y CB -0.811 37.641 38.460 -0.013 0.000 1.755 80 Y HN 0.609 nan 8.280 nan 0.000 0.309 81 R N 1.057 121.450 120.500 -0.179 0.000 3.139 81 R HA 0.948 5.288 4.340 -0.000 0.000 0.218 81 R C 0.839 177.011 176.300 -0.214 0.000 1.637 81 R CA -0.452 55.557 56.100 -0.152 0.000 0.971 81 R CB 0.455 30.702 30.300 -0.089 0.000 2.211 81 R HN 0.700 nan 8.270 nan 0.000 0.535 82 G N 0.000 108.716 108.800 -0.141 0.000 5.446 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925