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 2xuy_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYR 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 0.000 4 S C 0.000 174.595 174.600 -0.009 0.000 0.000 4 S CA 0.000 58.193 58.200 -0.012 0.000 0.000 4 S CB 0.000 63.204 63.200 0.007 0.000 0.000 5 L N 4.706 125.913 121.223 -0.027 0.000 2.908 5 L HA -0.041 4.300 4.340 0.000 0.000 0.288 5 L C 1.403 178.302 176.870 0.049 0.000 1.067 5 L CA 1.194 56.033 54.840 -0.002 0.000 1.021 5 L CB -0.096 41.975 42.059 0.019 0.000 1.453 5 L HN 0.859 nan 8.230 nan 0.000 0.448 6 K N 3.276 123.692 120.400 0.027 0.000 2.353 6 K HA 0.060 4.380 4.320 0.000 0.000 0.195 6 K C 0.132 176.751 176.600 0.031 0.000 1.031 6 K CA 0.249 56.553 56.287 0.028 0.000 1.079 6 K CB 0.435 32.943 32.500 0.014 0.000 0.857 6 K HN 0.288 nan 8.250 nan 0.000 0.535 7 K N 0.889 121.310 120.400 0.035 0.000 2.753 7 K HA 0.479 4.799 4.320 0.000 0.000 0.185 7 K C -0.749 175.884 176.600 0.055 0.000 1.071 7 K CA 0.292 56.599 56.287 0.035 0.000 0.999 7 K CB 0.868 33.380 32.500 0.021 0.000 1.244 7 K HN 0.460 nan 8.250 nan 0.000 0.594 8 G N -0.970 107.873 108.800 0.072 0.000 2.316 8 G HA2 -0.011 3.949 3.960 0.000 0.000 0.349 8 G HA3 -0.011 3.949 3.960 0.000 0.000 0.349 8 G C -0.929 174.055 174.900 0.140 0.000 1.274 8 G CA -0.376 44.783 45.100 0.098 0.000 1.018 8 G HN 0.136 nan 8.290 nan 0.000 0.486 9 V N 0.528 120.536 119.914 0.157 0.000 3.699 9 V HA 0.216 4.336 4.120 0.000 0.000 0.323 9 V C 0.979 176.934 176.094 -0.232 0.000 1.574 9 V CA 0.978 63.331 62.300 0.088 0.000 1.240 9 V CB -0.350 31.448 31.823 -0.041 0.000 1.014 9 V HN 2.039 nan 8.190 nan 0.000 0.469 10 F N -0.093 119.851 119.950 -0.009 0.000 2.790 10 F HA -0.220 4.307 4.527 0.000 0.000 0.210 10 F C -0.046 175.742 175.800 -0.020 0.000 1.055 10 F CA 0.621 58.614 58.000 -0.013 0.000 0.786 10 F CB -1.887 37.108 39.000 -0.007 0.000 0.625 10 F HN 0.115 nan 8.300 nan 0.000 0.816 11 V N 2.318 122.024 119.914 -0.346 0.000 2.372 11 V HA 0.200 4.320 4.120 0.000 0.000 0.261 11 V C 0.557 176.529 176.094 -0.204 0.000 1.055 11 V CA -0.621 61.465 62.300 -0.357 0.000 0.930 11 V CB 0.271 31.921 31.823 -0.288 0.000 1.031 11 V HN 0.345 nan 8.190 nan 0.000 0.479 12 D N 5.549 125.821 120.400 -0.213 0.000 2.793 12 D HA -0.080 4.560 4.640 0.000 0.000 0.230 12 D C 1.140 177.275 176.300 -0.275 0.000 1.139 12 D CA 0.671 54.500 54.000 -0.284 0.000 0.838 12 D CB 0.774 41.283 40.800 -0.485 0.000 1.149 12 D HN 0.637 nan 8.370 nan 0.000 0.526 13 D N 1.333 121.619 120.400 -0.190 0.000 2.178 13 D HA -0.172 4.468 4.640 0.000 0.000 0.201 13 D C 1.641 177.920 176.300 -0.035 0.000 0.980 13 D CA 0.796 54.742 54.000 -0.091 0.000 0.842 13 D CB -0.142 40.635 40.800 -0.038 0.000 0.948 13 D HN 0.738 nan 8.370 nan 0.000 0.472 14 H N -0.295 118.786 119.070 0.019 0.000 2.568 14 H HA 0.015 4.571 4.556 0.000 0.000 0.281 14 H C 1.578 176.918 175.328 0.020 0.000 1.028 14 H CA 0.007 56.070 56.048 0.025 0.000 1.199 14 H CB 0.186 29.976 29.762 0.048 0.000 1.352 14 H HN 0.141 nan 8.280 nan 0.000 0.605 15 L N -0.152 121.135 121.223 0.107 0.000 2.541 15 L HA 0.009 4.349 4.340 0.000 0.000 0.187 15 L C 2.251 179.124 176.870 0.005 0.000 1.098 15 L CA 0.186 55.072 54.840 0.078 0.000 0.846 15 L CB -0.420 41.658 42.059 0.032 0.000 1.151 15 L HN 0.242 nan 8.230 nan 0.000 0.492 16 L N 0.739 121.947 121.223 -0.025 0.000 2.127 16 L HA -0.225 4.115 4.340 0.000 0.000 0.211 16 L C 2.494 179.350 176.870 -0.023 0.000 1.089 16 L CA 1.649 56.469 54.840 -0.032 0.000 0.757 16 L CB -0.540 41.495 42.059 -0.040 0.000 0.899 16 L HN 0.330 nan 8.230 nan 0.000 0.434 17 E N -0.257 119.939 120.200 -0.006 0.000 2.028 17 E HA -0.274 4.076 4.350 0.000 0.000 0.191 17 E C 2.044 178.640 176.600 -0.007 0.000 0.988 17 E CA 1.024 57.424 56.400 0.000 0.000 0.799 17 E CB 0.051 29.763 29.700 0.019 0.000 0.755 17 E HN 0.141 nan 8.360 nan 0.000 0.447 18 K N -0.078 120.325 120.400 0.004 0.000 2.442 18 K HA -0.023 4.297 4.320 0.000 0.000 0.198 18 K C 1.530 178.094 176.600 -0.060 0.000 1.042 18 K CA 0.453 56.731 56.287 -0.016 0.000 0.958 18 K CB 0.145 32.650 32.500 0.009 0.000 0.766 18 K HN 0.055 nan 8.250 nan 0.000 0.474 19 V N -0.235 119.639 119.914 -0.067 0.000 2.795 19 V HA 0.027 4.147 4.120 0.000 0.000 0.243 19 V C 1.614 177.633 176.094 -0.125 0.000 1.069 19 V CA 0.749 62.973 62.300 -0.128 0.000 1.089 19 V CB 0.014 31.775 31.823 -0.102 0.000 0.756 19 V HN 0.222 nan 8.190 nan 0.000 0.471 20 L N 0.449 121.630 121.223 -0.070 0.000 2.270 20 L HA -0.022 4.318 4.340 0.000 0.000 0.210 20 L C 2.418 179.261 176.870 -0.045 0.000 1.104 20 L CA 1.321 56.131 54.840 -0.049 0.000 0.804 20 L CB -0.568 41.474 42.059 -0.028 0.000 0.937 20 L HN 0.509 nan 8.230 nan 0.000 0.450 21 E N 0.380 120.552 120.200 -0.046 0.000 2.338 21 E HA -0.156 4.194 4.350 0.000 0.000 0.197 21 E C 1.364 177.936 176.600 -0.047 0.000 1.007 21 E CA 0.802 57.180 56.400 -0.037 0.000 0.849 21 E CB 0.122 29.804 29.700 -0.030 0.000 0.774 21 E HN 0.328 nan 8.360 nan 0.000 0.506 22 L N 1.073 122.249 121.223 -0.080 0.000 3.110 22 L HA 0.265 4.605 4.340 0.000 0.000 0.266 22 L C 0.714 177.524 176.870 -0.100 0.000 1.257 22 L CA 0.109 54.892 54.840 -0.096 0.000 1.038 22 L CB 0.140 42.117 42.059 -0.137 0.000 1.395 22 L HN 0.152 nan 8.230 nan 0.000 0.566 23 N N 0.570 119.236 118.700 -0.056 0.000 2.250 23 N HA 0.111 4.851 4.740 0.000 0.000 0.190 23 N C 0.821 176.335 175.510 0.007 0.000 1.116 23 N CA 0.221 53.268 53.050 -0.005 0.000 0.881 23 N CB 0.699 39.183 38.487 -0.005 0.000 1.006 23 N HN 0.176 nan 8.380 nan 0.000 0.491 24 A N 0.795 123.611 122.820 -0.006 0.000 3.015 24 A HA 0.413 4.733 4.320 0.000 0.000 0.293 24 A C 0.189 177.774 177.584 0.002 0.000 1.572 24 A CA -0.221 51.815 52.037 -0.002 0.000 1.274 24 A CB -0.551 18.444 19.000 -0.007 0.000 1.156 24 A HN 0.333 nan 8.150 nan 0.000 0.562 25 K N 0.325 120.732 120.400 0.011 0.000 3.423 25 K HA -0.140 4.180 4.320 0.000 0.000 0.275 25 K C 0.737 177.352 176.600 0.026 0.000 1.344 25 K CA 0.428 56.723 56.287 0.014 0.000 0.911 25 K CB -1.907 30.598 32.500 0.007 0.000 1.503 25 K HN 1.799 nan 8.250 nan 0.000 0.499 26 G N 2.001 110.823 108.800 0.036 0.000 2.046 26 G HA2 -0.298 3.662 3.960 0.000 0.000 0.245 26 G HA3 -0.298 3.662 3.960 0.000 0.000 0.245 26 G C 0.472 175.417 174.900 0.076 0.000 0.738 26 G CA 1.388 46.534 45.100 0.076 0.000 1.089 26 G HN 0.460 nan 8.290 nan 0.000 0.355 27 E N 1.017 121.236 120.200 0.032 0.000 4.034 27 E HA 0.173 4.524 4.350 0.000 0.000 0.567 27 E C 2.099 178.728 176.600 0.047 0.000 0.339 27 E CA 0.246 56.663 56.400 0.030 0.000 3.626 27 E CB 0.062 29.768 29.700 0.010 0.000 2.218 27 E HN 0.345 nan 8.360 nan 0.000 0.331 28 K N 0.184 120.599 120.400 0.026 0.000 2.430 28 K HA -0.091 4.229 4.320 0.000 0.000 0.245 28 K C 0.777 177.408 176.600 0.053 0.000 0.792 28 K CA 1.131 57.435 56.287 0.028 0.000 0.929 28 K CB -0.132 32.371 32.500 0.006 0.000 0.816 28 K HN 0.339 nan 8.250 nan 0.000 0.874 29 R N -1.318 119.194 120.500 0.020 0.000 2.452 29 R HA 0.150 4.490 4.340 0.000 0.000 0.087 29 R C 0.065 176.354 176.300 -0.019 0.000 0.511 29 R CA 0.019 56.136 56.100 0.028 0.000 0.736 29 R CB -1.683 28.654 30.300 0.062 0.000 1.019 29 R HN 0.299 nan 8.270 nan 0.000 0.551 30 L N 2.231 123.434 121.223 -0.033 0.000 2.869 30 L HA 0.303 4.644 4.340 0.000 0.000 0.240 30 L C -0.181 176.636 176.870 -0.087 0.000 1.448 30 L CA 0.213 55.021 54.840 -0.054 0.000 1.158 30 L CB -0.099 41.935 42.059 -0.042 0.000 1.497 30 L HN 0.368 nan 8.230 nan 0.000 0.447 31 I N 2.014 122.524 120.570 -0.100 0.000 2.313 31 I HA 0.114 4.284 4.170 0.000 0.000 0.286 31 I C -0.031 175.971 176.117 -0.190 0.000 1.091 31 I CA -0.563 60.664 61.300 -0.121 0.000 1.216 31 I CB 0.067 38.007 38.000 -0.100 0.000 1.434 31 I HN 0.224 nan 8.210 nan 0.000 0.487 32 K N 5.631 125.862 120.400 -0.283 0.000 2.220 32 K HA 0.185 4.505 4.320 0.000 0.000 0.283 32 K C 0.087 176.344 176.600 -0.572 0.000 1.098 32 K CA -0.089 55.842 56.287 -0.593 0.000 0.928 32 K CB 0.813 32.849 32.500 -0.773 0.000 1.214 32 K HN 0.504 nan 8.250 nan 0.000 0.442 33 T N 0.583 114.894 114.554 -0.405 0.000 2.922 33 T HA 0.320 4.670 4.350 0.000 0.000 0.281 33 T C -0.067 174.537 174.700 -0.160 0.000 1.005 33 T CA -0.555 61.455 62.100 -0.150 0.000 0.982 33 T CB 0.640 69.539 68.868 0.051 0.000 1.158 33 T HN 0.648 nan 8.240 nan 0.000 0.566 34 W N 0.570 121.978 121.300 0.180 0.000 2.592 34 W HA 0.207 4.867 4.660 -0.000 0.000 0.306 34 W C 1.223 177.879 176.519 0.228 0.000 0.991 34 W CA -0.054 57.425 57.345 0.222 0.000 1.430 34 W CB -0.183 29.348 29.460 0.120 0.000 1.017 34 W HN 0.752 nan 8.180 nan 0.000 0.557 35 S N 2.155 118.107 115.700 0.419 0.000 4.085 35 S HA 0.051 4.521 4.470 0.000 0.000 0.189 35 S C 1.329 176.045 174.600 0.193 0.000 1.392 35 S CA -0.342 58.030 58.200 0.287 0.000 0.972 35 S CB -0.520 62.790 63.200 0.183 0.000 1.482 35 S HN 0.367 nan 8.310 nan 0.000 0.446 36 R N 1.576 122.198 120.500 0.203 0.000 2.241 36 R HA -0.101 4.239 4.340 0.000 0.000 0.224 36 R C 1.361 177.741 176.300 0.134 0.000 1.101 36 R CA 1.111 57.302 56.100 0.152 0.000 0.995 36 R CB -0.559 29.825 30.300 0.140 0.000 0.870 36 R HN 0.603 nan 8.270 nan 0.000 0.463 37 R N 1.192 121.787 120.500 0.159 0.000 2.310 37 R HA 0.102 4.442 4.340 0.000 0.000 0.202 37 R C 0.170 176.595 176.300 0.207 0.000 0.933 37 R CA 0.445 56.669 56.100 0.206 0.000 1.054 37 R CB 0.197 30.632 30.300 0.225 0.000 0.985 37 R HN 0.196 nan 8.270 nan 0.000 0.489 38 S N -0.402 115.304 115.700 0.010 0.000 2.509 38 S HA 0.355 4.825 4.470 0.000 0.000 0.297 38 S C 0.041 174.487 174.600 -0.258 0.000 1.118 38 S CA -0.864 57.174 58.200 -0.269 0.000 1.074 38 S CB 1.808 64.874 63.200 -0.224 0.000 1.038 38 S HN 0.040 nan 8.310 nan 0.000 0.498 39 T N 2.604 116.867 114.554 -0.485 0.000 2.906 39 T HA 0.107 4.457 4.350 0.000 0.000 0.320 39 T C 0.483 175.114 174.700 -0.114 0.000 1.088 39 T CA 0.133 62.081 62.100 -0.253 0.000 1.120 39 T CB -0.142 68.557 68.868 -0.282 0.000 1.000 39 T HN 0.581 nan 8.240 nan 0.000 0.550 40 I N 3.780 124.339 120.570 -0.018 0.000 2.421 40 I HA 0.043 4.213 4.170 0.000 0.000 0.291 40 I C 0.870 176.984 176.117 -0.006 0.000 1.089 40 I CA -0.385 60.932 61.300 0.028 0.000 1.354 40 I CB 0.566 38.636 38.000 0.117 0.000 1.413 40 I HN 0.503 nan 8.210 nan 0.000 0.513 41 V N 7.168 127.072 119.914 -0.017 0.000 2.938 41 V HA -0.089 4.031 4.120 0.000 0.000 0.284 41 V C -1.843 174.243 176.094 -0.013 0.000 1.027 41 V CA -0.763 61.525 62.300 -0.020 0.000 1.208 41 V CB -0.558 31.263 31.823 -0.004 0.000 0.806 41 V HN 0.665 nan 8.190 nan 0.000 0.445 42 P HA 0.022 nan 4.420 nan 0.000 0.240 42 P C 0.605 177.898 177.300 -0.010 0.000 1.186 42 P CA 1.440 64.532 63.100 -0.014 0.000 0.755 42 P CB 0.168 31.857 31.700 -0.019 0.000 0.870 43 E N -2.713 117.482 120.200 -0.008 0.000 3.968 43 E HA 0.173 4.523 4.350 0.000 0.000 0.219 43 E C -0.131 176.466 176.600 -0.006 0.000 1.310 43 E CA -0.425 55.972 56.400 -0.006 0.000 1.622 43 E CB -0.458 29.244 29.700 0.002 0.000 1.730 43 E HN -0.133 nan 8.360 nan 0.000 0.629 44 M N 3.319 122.935 119.600 0.027 0.000 2.487 44 M HA -0.010 4.470 4.480 0.000 0.000 0.398 44 M C 0.027 176.304 176.300 -0.038 0.000 1.685 44 M CA 0.439 55.789 55.300 0.083 0.000 0.988 44 M CB -0.679 32.035 32.600 0.190 0.000 2.129 44 M HN 0.144 nan 8.290 nan 0.000 0.485 45 V N 1.043 120.831 119.914 -0.210 0.000 3.234 45 V HA 1.024 5.144 4.120 0.000 0.000 0.317 45 V C 1.119 176.859 176.094 -0.590 0.000 1.147 45 V CA -0.166 61.959 62.300 -0.292 0.000 1.037 45 V CB 0.894 32.598 31.823 -0.198 0.000 1.148 45 V HN 0.989 nan 8.190 nan 0.000 0.455 46 G N 0.101 108.481 108.800 -0.701 0.000 4.236 46 G HA2 -0.292 3.668 3.960 0.000 0.000 0.222 46 G HA3 -0.292 3.668 3.960 0.000 0.000 0.222 46 G C 0.373 174.775 174.900 -0.829 0.000 1.354 46 G CA 0.648 45.182 45.100 -0.945 0.000 0.966 46 G HN 1.389 nan 8.290 nan 0.000 0.624 47 H N 3.526 122.381 119.070 -0.358 0.000 3.327 47 H HA 0.240 4.796 4.556 0.000 0.000 0.229 47 H C 1.231 176.411 175.328 -0.246 0.000 0.895 47 H CA 1.121 57.032 56.048 -0.229 0.000 1.380 47 H CB -1.226 28.446 29.762 -0.150 0.000 1.545 47 H HN 0.729 nan 8.280 nan 0.000 0.509 48 T N 1.745 116.238 114.554 -0.103 0.000 2.853 48 T HA 0.421 4.771 4.350 0.000 0.000 0.298 48 T C 0.695 175.379 174.700 -0.027 0.000 0.978 48 T CA -0.661 61.404 62.100 -0.058 0.000 1.152 48 T CB 0.407 69.305 68.868 0.049 0.000 0.914 48 T HN 0.389 nan 8.240 nan 0.000 0.539 49 I N 2.482 123.040 120.570 -0.020 0.000 2.406 49 I HA 0.454 4.624 4.170 0.000 0.000 0.290 49 I C 0.979 177.078 176.117 -0.030 0.000 0.999 49 I CA -1.406 59.875 61.300 -0.032 0.000 1.124 49 I CB 1.733 39.726 38.000 -0.012 0.000 1.289 49 I HN 0.806 nan 8.210 nan 0.000 0.441 50 A N 6.090 128.845 122.820 -0.109 0.000 2.233 50 A HA 0.184 4.504 4.320 0.000 0.000 0.230 50 A C 0.719 178.297 177.584 -0.011 0.000 1.347 50 A CA -0.202 51.761 52.037 -0.123 0.000 1.087 50 A CB -0.918 17.849 19.000 -0.389 0.000 0.871 50 A HN 0.548 nan 8.150 nan 0.000 0.519 51 V N 0.828 120.765 119.914 0.039 0.000 2.795 51 V HA -0.217 3.903 4.120 0.000 0.000 0.298 51 V C 0.588 176.794 176.094 0.186 0.000 1.107 51 V CA 0.829 63.193 62.300 0.107 0.000 1.270 51 V CB -1.260 30.635 31.823 0.120 0.000 0.831 51 V HN 0.570 nan 8.190 nan 0.000 0.473 52 Y N 6.431 126.766 120.300 0.058 0.000 2.299 52 Y HA 0.408 4.958 4.550 0.000 0.000 0.335 52 Y C 0.862 176.794 175.900 0.054 0.000 1.287 52 Y CA -0.777 57.316 58.100 -0.012 0.000 1.424 52 Y CB 1.017 39.338 38.460 -0.232 0.000 1.326 52 Y HN 0.850 nan 8.280 nan 0.000 0.567 53 N N 1.314 119.674 118.700 -0.566 0.000 2.697 53 N HA 0.250 4.990 4.740 0.000 0.000 0.253 53 N C 0.412 175.614 175.510 -0.513 0.000 1.604 53 N CA -0.151 52.692 53.050 -0.344 0.000 0.772 53 N CB 0.627 39.003 38.487 -0.185 0.000 1.267 53 N HN 0.939 nan 8.380 nan 0.000 0.510 54 G N 0.449 108.925 108.800 -0.540 0.000 2.542 54 G HA2 -0.523 3.437 3.960 0.000 0.000 0.251 54 G HA3 -0.523 3.437 3.960 0.000 0.000 0.251 54 G C 1.024 175.721 174.900 -0.339 0.000 1.016 54 G CA 1.674 46.644 45.100 -0.217 0.000 0.646 54 G HN 0.697 nan 8.290 nan 0.000 0.553 55 K N 0.343 120.383 120.400 -0.599 0.000 2.230 55 K HA 0.325 4.645 4.320 0.000 0.000 0.219 55 K C 1.258 177.696 176.600 -0.270 0.000 1.033 55 K CA 1.365 57.482 56.287 -0.284 0.000 0.937 55 K CB -0.001 32.391 32.500 -0.180 0.000 1.018 55 K HN 0.703 nan 8.250 nan 0.000 0.463 56 Q N -0.788 118.776 119.800 -0.394 0.000 2.565 56 Q HA 0.293 4.633 4.340 0.000 0.000 0.294 56 Q C -1.148 174.804 176.000 -0.079 0.000 1.005 56 Q CA -0.964 54.802 55.803 -0.063 0.000 0.771 56 Q CB 0.952 29.696 28.738 0.010 0.000 1.486 56 Q HN 0.138 nan 8.270 nan 0.000 0.422 57 H N 1.331 120.509 119.070 0.181 0.000 2.944 57 H HA 0.190 4.746 4.556 0.000 0.000 0.278 57 H C -0.122 175.212 175.328 0.011 0.000 1.083 57 H CA -0.055 56.031 56.048 0.063 0.000 1.479 57 H CB 0.824 30.567 29.762 -0.032 0.000 1.486 57 H HN 0.448 nan 8.280 nan 0.000 0.493 58 V N 3.853 123.838 119.914 0.118 0.000 2.352 58 V HA 0.179 4.299 4.120 0.000 0.000 0.253 58 V C -2.156 173.984 176.094 0.077 0.000 1.083 58 V CA -2.058 60.286 62.300 0.074 0.000 0.993 58 V CB 0.308 32.165 31.823 0.057 0.000 1.111 58 V HN 0.484 nan 8.190 nan 0.000 0.490 59 P HA 0.053 nan 4.420 nan 0.000 0.254 59 P C -0.406 176.934 177.300 0.068 0.000 1.186 59 P CA 0.764 63.896 63.100 0.053 0.000 0.868 59 P CB 1.136 32.864 31.700 0.046 0.000 0.856 60 V N 5.983 125.942 119.914 0.075 0.000 2.531 60 V HA 0.319 4.439 4.120 0.000 0.000 0.301 60 V C -0.280 175.878 176.094 0.107 0.000 1.034 60 V CA -1.051 61.309 62.300 0.100 0.000 0.865 60 V CB 1.482 33.380 31.823 0.124 0.000 0.995 60 V HN 0.351 nan 8.190 nan 0.000 0.424 61 Y N 5.832 126.108 120.300 -0.040 0.000 2.390 61 Y HA 0.436 4.986 4.550 0.000 0.000 0.428 61 Y C 0.479 176.324 175.900 -0.091 0.000 1.338 61 Y CA 0.887 58.951 58.100 -0.060 0.000 1.977 61 Y CB 0.792 39.206 38.460 -0.075 0.000 1.730 61 Y HN 0.640 nan 8.280 nan 0.000 0.674 62 I N 1.815 122.247 120.570 -0.230 0.000 2.850 62 I HA 0.132 4.302 4.170 0.000 0.000 0.282 62 I C -0.050 176.002 176.117 -0.109 0.000 1.629 62 I CA 0.049 61.214 61.300 -0.225 0.000 0.792 62 I CB -0.414 37.431 38.000 -0.258 0.000 1.776 62 I HN 0.723 nan 8.210 nan 0.000 0.578 63 T N -0.230 114.451 114.554 0.211 0.000 2.914 63 T HA -0.031 4.319 4.350 0.000 0.000 0.412 63 T C 1.023 175.744 174.700 0.035 0.000 1.085 63 T CA 1.062 63.272 62.100 0.183 0.000 1.115 63 T CB 0.376 69.289 68.868 0.075 0.000 1.248 63 T HN 0.615 nan 8.240 nan 0.000 0.513 64 E N -0.179 120.037 120.200 0.026 0.000 2.075 64 E HA -0.099 4.251 4.350 0.000 0.000 0.190 64 E C 2.268 178.874 176.600 0.011 0.000 0.969 64 E CA 0.248 56.653 56.400 0.007 0.000 0.815 64 E CB -0.099 29.605 29.700 0.007 0.000 0.776 64 E HN 0.571 nan 8.360 nan 0.000 0.457 65 N N 1.572 120.281 118.700 0.014 0.000 2.011 65 N HA -0.172 4.568 4.740 0.000 0.000 0.199 65 N C 1.121 176.676 175.510 0.076 0.000 1.047 65 N CA 1.573 54.644 53.050 0.035 0.000 0.863 65 N CB -0.475 38.025 38.487 0.021 0.000 1.056 65 N HN 0.360 nan 8.380 nan 0.000 0.427 66 M N 1.426 121.058 119.600 0.052 0.000 2.982 66 M HA 0.049 4.529 4.480 0.000 0.000 0.293 66 M C 0.594 176.991 176.300 0.161 0.000 1.611 66 M CA 0.286 55.684 55.300 0.165 0.000 1.576 66 M CB -0.274 32.327 32.600 0.001 0.000 1.555 66 M HN -0.226 nan 8.290 nan 0.000 0.485 67 V N 3.673 123.676 119.914 0.148 0.000 2.391 67 V HA 0.062 4.182 4.120 0.000 0.000 0.237 67 V C 2.367 178.455 176.094 -0.009 0.000 1.046 67 V CA 2.137 64.465 62.300 0.046 0.000 1.053 67 V CB -0.667 31.166 31.823 0.016 0.000 0.704 67 V HN 0.882 nan 8.190 nan 0.000 0.475 68 G N -0.560 108.156 108.800 -0.141 0.000 2.396 68 G HA2 -0.075 3.885 3.960 0.000 0.000 0.214 68 G HA3 -0.075 3.885 3.960 0.000 0.000 0.214 68 G C 0.638 175.441 174.900 -0.161 0.000 1.166 68 G CA 0.014 45.000 45.100 -0.191 0.000 0.793 68 G HN 0.563 nan 8.290 nan 0.000 0.533 69 H N 1.361 120.501 119.070 0.116 0.000 3.177 69 H HA 0.015 4.571 4.556 0.000 0.000 0.313 69 H C 0.290 175.688 175.328 0.117 0.000 0.983 69 H CA 0.536 56.655 56.048 0.117 0.000 1.358 69 H CB 0.471 30.353 29.762 0.200 0.000 1.294 69 H HN 0.099 nan 8.280 nan 0.000 0.587 70 K N 4.257 124.742 120.400 0.142 0.000 2.298 70 K HA 0.071 4.391 4.320 0.000 0.000 0.280 70 K C 1.787 178.442 176.600 0.092 0.000 1.032 70 K CA -0.473 55.874 56.287 0.100 0.000 0.958 70 K CB 1.164 33.724 32.500 0.099 0.000 0.978 70 K HN 0.497 nan 8.250 nan 0.000 0.472 71 L N 1.673 122.979 121.223 0.138 0.000 2.040 71 L HA -0.350 3.990 4.340 0.000 0.000 0.228 71 L C 2.234 179.169 176.870 0.108 0.000 1.092 71 L CA 2.184 57.142 54.840 0.197 0.000 0.805 71 L CB -1.098 41.052 42.059 0.151 0.000 0.905 71 L HN 0.965 nan 8.230 nan 0.000 0.443 72 G N -0.395 108.431 108.800 0.043 0.000 2.606 72 G HA2 -0.329 3.631 3.960 0.000 0.000 0.221 72 G HA3 -0.329 3.631 3.960 0.000 0.000 0.221 72 G C 1.243 176.040 174.900 -0.172 0.000 1.152 72 G CA 1.124 46.215 45.100 -0.015 0.000 0.765 72 G HN 0.537 nan 8.290 nan 0.000 0.595 73 E N -0.303 119.674 120.200 -0.371 0.000 2.492 73 E HA -0.085 4.265 4.350 0.000 0.000 0.204 73 E C 0.169 176.063 176.600 -1.177 0.000 1.073 73 E CA 0.318 56.319 56.400 -0.664 0.000 0.887 73 E CB -0.179 29.086 29.700 -0.726 0.000 0.813 73 E HN 0.627 nan 8.360 nan 0.000 0.562 74 F N -0.414 119.557 119.950 0.035 0.000 2.879 74 F HA 0.417 4.944 4.527 0.000 0.000 0.354 74 F C 0.280 176.095 175.800 0.024 0.000 1.291 74 F CA -0.552 57.464 58.000 0.025 0.000 1.238 74 F CB 1.038 40.060 39.000 0.036 0.000 1.005 74 F HN -0.165 nan 8.300 nan 0.000 0.508 75 A N 0.835 123.675 122.820 0.034 0.000 3.426 75 A HA 0.396 4.717 4.320 0.000 0.000 0.222 75 A C -2.654 174.927 177.584 -0.005 0.000 1.090 75 A CA -0.919 51.143 52.037 0.040 0.000 1.026 75 A CB -0.287 18.747 19.000 0.058 0.000 1.342 75 A HN -0.001 nan 8.150 nan 0.000 0.695 76 P HA -0.058 nan 4.420 nan 0.000 0.265 76 P C 0.924 178.208 177.300 -0.026 0.000 1.167 76 P CA 1.196 64.282 63.100 -0.023 0.000 0.760 76 P CB 0.535 32.226 31.700 -0.016 0.000 0.783 77 T N 0.673 115.211 114.554 -0.026 0.000 3.044 77 T HA 0.094 4.444 4.350 0.000 0.000 0.255 77 T C 0.917 175.604 174.700 -0.021 0.000 1.073 77 T CA 0.204 62.285 62.100 -0.031 0.000 1.125 77 T CB 0.189 69.044 68.868 -0.022 0.000 0.908 77 T HN 0.349 nan 8.240 nan 0.000 0.480 78 R N 1.125 121.621 120.500 -0.008 0.000 2.598 78 R HA 0.639 4.979 4.340 0.000 0.000 0.279 78 R C -0.541 175.773 176.300 0.022 0.000 0.984 78 R CA -0.539 55.566 56.100 0.008 0.000 0.999 78 R CB 1.092 31.401 30.300 0.015 0.000 1.114 78 R HN 0.045 nan 8.270 nan 0.000 0.493 79 T N 1.113 115.694 114.554 0.045 0.000 2.927 79 T HA 0.160 4.510 4.350 0.000 0.000 0.281 79 T C -0.816 173.982 174.700 0.164 0.000 0.998 79 T CA -0.200 61.946 62.100 0.078 0.000 1.019 79 T CB 0.253 69.161 68.868 0.067 0.000 1.061 79 T HN 0.646 nan 8.240 nan 0.000 0.518 80 Y N 1.903 122.199 120.300 -0.008 0.000 3.038 80 Y HA -0.233 4.317 4.550 0.000 0.000 0.176 80 Y C 0.231 176.128 175.900 -0.006 0.000 1.628 80 Y CA -0.346 57.751 58.100 -0.006 0.000 1.020 80 Y CB -0.983 37.474 38.460 -0.005 0.000 1.423 80 Y HN 0.511 nan 8.280 nan 0.000 0.418 81 R N 0.000 120.422 120.500 -0.130 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 56.014 56.100 -0.144 0.000 0.921 81 R CB 0.000 30.251 30.300 -0.082 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535