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 3hg6_1_A DATA FIRST_RESID 2 DATA SEQUENCE DWLTFQKKHI TNTRDVDcDN IMSTNLFHcK DKNTFIYSRP EPVKAIcKGI DATA SEQUENCE IASKNVLTTS EFYLSDcNVT SRPcKYKLKK STNKFcVTcE NQAPVHFVGV DATA SEQUENCE GSc 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.412 176.300 0.186 0.000 2.045 2 D CA 0.000 54.044 54.000 0.073 0.000 0.868 2 D CB 0.000 40.844 40.800 0.074 0.000 0.688 3 W N 0.357 121.663 121.300 0.010 0.000 2.381 3 W HA -0.140 4.493 4.660 -0.045 0.000 0.301 3 W C 1.172 177.757 176.519 0.109 0.000 1.205 3 W CA 0.530 57.901 57.345 0.043 0.000 1.285 3 W CB -0.042 29.419 29.460 0.002 0.000 1.133 3 W HN 0.410 nan 8.180 nan 0.000 0.521 4 L N 1.555 122.769 121.223 -0.016 0.000 2.046 4 L HA -0.172 3.877 4.340 -0.486 0.000 0.208 4 L C 2.361 179.158 176.870 -0.121 0.000 1.077 4 L CA 2.680 57.419 54.840 -0.168 0.000 0.747 4 L CB -1.147 40.873 42.059 -0.065 0.000 0.896 4 L HN -0.186 nan 8.230 nan 0.000 0.432 5 T N -1.089 113.452 114.554 -0.021 0.000 2.942 5 T HA -0.132 3.927 4.350 -0.486 0.000 0.265 5 T C 1.611 176.326 174.700 0.024 0.000 1.062 5 T CA 1.243 63.329 62.100 -0.022 0.000 1.139 5 T CB -0.447 68.421 68.868 0.000 0.000 0.883 5 T HN 0.367 nan 8.240 nan 0.000 0.468 6 F N 2.021 121.961 119.950 -0.017 0.000 2.126 6 F HA -0.163 4.112 4.527 -0.420 0.000 0.299 6 F C 2.471 178.274 175.800 0.004 0.000 1.096 6 F CA 1.413 59.474 58.000 0.101 0.000 1.255 6 F CB -0.218 38.905 39.000 0.204 0.000 0.997 6 F HN 0.105 nan 8.300 nan 0.000 0.479 7 Q N 0.188 119.964 119.800 -0.041 0.000 2.084 7 Q HA -0.209 3.839 4.340 -0.486 0.000 0.202 7 Q C 2.183 178.087 176.000 -0.161 0.000 0.978 7 Q CA 1.796 57.467 55.803 -0.220 0.000 0.844 7 Q CB -0.165 28.271 28.738 -0.502 0.000 0.898 7 Q HN 0.443 nan 8.270 nan 0.000 0.426 8 K N 0.596 120.905 120.400 -0.152 0.000 2.057 8 K HA -0.124 3.905 4.320 -0.486 0.000 0.206 8 K C 1.845 178.383 176.600 -0.104 0.000 1.050 8 K CA 1.079 57.299 56.287 -0.112 0.000 0.935 8 K CB 0.032 32.455 32.500 -0.128 0.000 0.715 8 K HN 0.079 nan 8.250 nan 0.000 0.439 9 K N -0.622 119.626 120.400 -0.253 0.000 2.314 9 K HA 0.010 4.039 4.320 -0.486 0.000 0.198 9 K C 1.067 177.075 176.600 -0.987 0.000 1.045 9 K CA 0.682 56.687 56.287 -0.471 0.000 0.988 9 K CB 0.337 32.457 32.500 -0.633 0.000 0.783 9 K HN 0.266 nan 8.250 nan 0.000 0.484 10 H N -1.362 117.427 119.070 -0.469 0.000 3.540 10 H HA 0.280 4.544 4.556 -0.486 0.000 0.259 10 H C -0.186 174.965 175.328 -0.295 0.000 1.197 10 H CA -0.115 55.527 56.048 -0.677 0.000 1.136 10 H CB 1.180 30.252 29.762 -1.150 0.000 1.605 10 H HN -0.038 nan 8.280 nan 0.000 0.657 11 I N 1.533 122.094 120.570 -0.015 0.000 2.433 11 I HA 0.226 4.104 4.170 -0.486 0.000 0.292 11 I C -0.065 176.140 176.117 0.146 0.000 1.001 11 I CA -0.359 60.997 61.300 0.094 0.000 1.119 11 I CB 2.523 40.571 38.000 0.081 0.000 1.289 11 I HN -0.091 nan 8.210 nan 0.000 0.438 12 T N 3.848 118.503 114.554 0.168 0.000 2.876 12 T HA 0.323 4.381 4.350 -0.486 0.000 0.289 12 T C 0.412 175.209 174.700 0.161 0.000 1.014 12 T CA -0.604 61.565 62.100 0.115 0.000 0.986 12 T CB 1.168 70.042 68.868 0.010 0.000 1.021 12 T HN 0.531 nan 8.240 nan 0.000 0.458 13 N N 1.953 120.721 118.700 0.113 0.000 2.336 13 N HA 0.090 4.539 4.740 -0.486 0.000 0.189 13 N C 0.117 175.794 175.510 0.280 0.000 1.113 13 N CA 0.232 53.375 53.050 0.154 0.000 0.858 13 N CB 0.758 39.288 38.487 0.071 0.000 0.970 13 N HN 0.626 nan 8.380 nan 0.000 0.471 14 T N -0.606 114.056 114.554 0.181 0.000 2.912 14 T HA 0.306 4.364 4.350 -0.486 0.000 0.299 14 T C 0.912 175.500 174.700 -0.187 0.000 1.052 14 T CA -0.646 61.447 62.100 -0.012 0.000 0.996 14 T CB 1.602 70.413 68.868 -0.094 0.000 1.070 14 T HN -0.078 nan 8.240 nan 0.000 0.465 15 R N 1.745 121.889 120.500 -0.594 0.000 2.120 15 R HA -0.002 4.047 4.340 -0.486 0.000 0.234 15 R C -0.117 176.018 176.300 -0.276 0.000 1.123 15 R CA 0.905 56.725 56.100 -0.465 0.000 0.975 15 R CB 0.015 29.956 30.300 -0.597 0.000 0.866 15 R HN 0.617 nan 8.270 nan 0.000 0.446 16 D N 1.800 122.044 120.400 -0.259 0.000 2.741 16 D HA 0.093 4.442 4.640 -0.486 0.000 0.233 16 D C -0.383 175.789 176.300 -0.213 0.000 1.160 16 D CA 0.023 53.902 54.000 -0.201 0.000 1.003 16 D CB 0.555 41.253 40.800 -0.169 0.000 1.064 16 D HN -0.153 nan 8.370 nan 0.000 0.503 17 V N 2.316 122.066 119.914 -0.274 0.000 2.673 17 V HA -0.089 3.740 4.120 -0.486 0.000 0.303 17 V C 0.843 176.761 176.094 -0.293 0.000 1.046 17 V CA -0.262 61.808 62.300 -0.382 0.000 1.126 17 V CB 0.635 32.066 31.823 -0.654 0.000 0.934 17 V HN 0.362 nan 8.190 nan 0.000 0.487 18 D N 3.698 123.941 120.400 -0.262 0.000 2.551 18 D HA 0.062 4.411 4.640 -0.486 0.000 0.223 18 D C 1.109 177.290 176.300 -0.198 0.000 1.144 18 D CA -0.329 53.563 54.000 -0.179 0.000 1.025 18 D CB 0.123 40.845 40.800 -0.131 0.000 1.085 18 D HN 0.450 nan 8.370 nan 0.000 0.506 19 c N 1.159 119.639 118.600 -0.201 0.000 2.385 19 c HA -0.185 4.093 4.570 -0.486 0.000 0.275 19 c C 1.927 175.919 174.090 -0.163 0.000 1.207 19 c CA 0.783 56.960 56.329 -0.254 0.000 1.760 19 c CB -0.418 41.987 42.510 -0.175 0.000 2.051 19 c HN 0.554 nan 8.230 nan 0.000 0.467 20 D N 0.180 120.587 120.400 0.012 0.000 2.269 20 D HA -0.068 4.280 4.640 -0.486 0.000 0.208 20 D C 1.978 178.300 176.300 0.038 0.000 0.963 20 D CA 0.741 54.809 54.000 0.112 0.000 0.864 20 D CB -0.538 40.319 40.800 0.095 0.000 0.936 20 D HN 0.509 nan 8.370 nan 0.000 0.505 21 N N 0.822 119.507 118.700 -0.025 0.000 2.176 21 N HA -0.026 4.422 4.740 -0.486 0.000 0.187 21 N C 1.786 177.278 175.510 -0.031 0.000 1.043 21 N CA 0.320 53.355 53.050 -0.025 0.000 0.851 21 N CB -0.186 38.276 38.487 -0.041 0.000 1.018 21 N HN 0.149 nan 8.380 nan 0.000 0.436 22 I N 0.509 121.024 120.570 -0.092 0.000 2.439 22 I HA -0.138 3.740 4.170 -0.486 0.000 0.251 22 I C 1.493 177.617 176.117 0.012 0.000 1.139 22 I CA 0.749 62.024 61.300 -0.041 0.000 1.438 22 I CB 0.048 37.960 38.000 -0.148 0.000 1.085 22 I HN 0.115 nan 8.210 nan 0.000 0.427 23 M N 0.141 119.631 119.600 -0.183 0.000 2.460 23 M HA -0.078 4.111 4.480 -0.486 0.000 0.263 23 M C 2.242 178.572 176.300 0.049 0.000 1.071 23 M CA 1.236 56.395 55.300 -0.234 0.000 1.096 23 M CB -1.211 30.891 32.600 -0.829 0.000 1.408 23 M HN 0.376 nan 8.290 nan 0.000 0.463 24 S N -1.140 114.612 115.700 0.086 0.000 2.556 24 S HA 0.040 4.219 4.470 -0.486 0.000 0.216 24 S C 0.931 175.593 174.600 0.105 0.000 0.970 24 S CA -0.102 58.167 58.200 0.116 0.000 0.912 24 S CB -0.669 62.593 63.200 0.103 0.000 0.790 24 S HN 0.502 nan 8.310 nan 0.000 0.504 25 T N 0.310 114.933 114.554 0.115 0.000 2.766 25 T HA 0.303 4.362 4.350 -0.486 0.000 0.295 25 T C 0.857 175.599 174.700 0.070 0.000 1.024 25 T CA -0.307 61.842 62.100 0.081 0.000 1.018 25 T CB 0.147 69.062 68.868 0.078 0.000 1.002 25 T HN 0.309 nan 8.240 nan 0.000 0.532 26 N N -0.333 118.388 118.700 0.034 0.000 2.223 26 N HA -0.089 4.359 4.740 -0.486 0.000 0.185 26 N C 1.689 177.207 175.510 0.012 0.000 1.016 26 N CA 0.496 53.573 53.050 0.045 0.000 0.863 26 N CB -0.294 38.199 38.487 0.011 0.000 0.983 26 N HN 0.444 nan 8.380 nan 0.000 0.429 27 L N -0.063 121.065 121.223 -0.157 0.000 2.127 27 L HA -0.102 3.947 4.340 -0.486 0.000 0.211 27 L C 0.874 177.371 176.870 -0.622 0.000 1.089 27 L CA 1.807 56.388 54.840 -0.432 0.000 0.757 27 L CB -0.246 41.388 42.059 -0.708 0.000 0.899 27 L HN 0.098 nan 8.230 nan 0.000 0.434 28 F N -1.497 118.368 119.950 -0.142 0.000 2.712 28 F HA 0.182 4.415 4.527 -0.490 0.000 0.297 28 F C 0.717 176.121 175.800 -0.660 0.000 1.114 28 F CA 0.102 57.874 58.000 -0.381 0.000 1.305 28 F CB -0.707 38.130 39.000 -0.273 0.000 1.086 28 F HN 0.376 nan 8.300 nan 0.000 0.599 29 H N -2.218 116.926 119.070 0.124 0.000 2.557 29 H HA -0.278 3.987 4.556 -0.486 0.000 0.319 29 H C 0.589 175.992 175.328 0.126 0.000 1.102 29 H CA -0.463 55.640 56.048 0.091 0.000 1.126 29 H CB -2.854 26.934 29.762 0.044 0.000 1.498 29 H HN 0.302 nan 8.280 nan 0.000 0.411 30 c N -1.325 117.358 118.600 0.139 0.000 4.397 30 c HA -0.256 4.023 4.570 -0.486 0.000 0.291 30 c C 1.418 175.632 174.090 0.207 0.000 1.408 30 c CA 0.989 57.450 56.329 0.220 0.000 1.971 30 c CB -2.399 40.222 42.510 0.186 0.000 1.258 30 c HN 1.060 nan 8.230 nan 0.000 0.795 31 K N 0.354 120.804 120.400 0.083 0.000 2.180 31 K HA 0.324 4.352 4.320 -0.486 0.000 0.251 31 K C 0.652 177.357 176.600 0.175 0.000 1.014 31 K CA 0.111 56.449 56.287 0.085 0.000 0.913 31 K CB 0.707 33.182 32.500 -0.040 0.000 1.008 31 K HN 0.092 nan 8.250 nan 0.000 0.490 32 D N -0.050 120.430 120.400 0.133 0.000 2.264 32 D HA -0.050 4.299 4.640 -0.486 0.000 0.208 32 D C -0.145 176.259 176.300 0.174 0.000 0.966 32 D CA 1.382 55.468 54.000 0.142 0.000 0.864 32 D CB 0.180 41.028 40.800 0.080 0.000 0.933 32 D HN 0.456 nan 8.370 nan 0.000 0.499 33 K N -0.405 120.053 120.400 0.097 0.000 2.562 33 K HA 0.356 4.384 4.320 -0.486 0.000 0.267 33 K C -1.994 174.548 176.600 -0.095 0.000 0.938 33 K CA -0.637 55.667 56.287 0.029 0.000 0.840 33 K CB 1.789 34.308 32.500 0.031 0.000 1.390 33 K HN -0.169 nan 8.250 nan 0.000 0.428 34 N N 0.461 119.031 118.700 -0.217 0.000 2.324 34 N HA 0.339 4.788 4.740 -0.486 0.000 0.285 34 N C -2.007 173.215 175.510 -0.480 0.000 1.076 34 N CA -0.306 52.495 53.050 -0.416 0.000 0.864 34 N CB 2.294 40.318 38.487 -0.771 0.000 1.632 34 N HN 0.386 nan 8.380 nan 0.000 0.478 35 T N 2.821 117.014 114.554 -0.602 0.000 2.767 35 T HA 0.490 4.548 4.350 -0.486 0.000 0.288 35 T C -0.767 173.450 174.700 -0.804 0.000 0.963 35 T CA -0.002 61.721 62.100 -0.628 0.000 1.019 35 T CB -0.031 68.323 68.868 -0.856 0.000 0.923 35 T HN 0.236 nan 8.240 nan 0.000 0.468 36 F N 2.008 121.741 119.950 -0.361 0.000 2.492 36 F HA 0.624 4.859 4.527 -0.486 0.000 0.327 36 F C 0.240 175.947 175.800 -0.156 0.000 1.079 36 F CA -1.345 56.492 58.000 -0.272 0.000 0.967 36 F CB 1.129 40.000 39.000 -0.214 0.000 1.169 36 F HN 0.340 nan 8.300 nan 0.000 0.472 37 I N 2.581 123.208 120.570 0.094 0.000 2.378 37 I HA 0.173 4.052 4.170 -0.486 0.000 0.291 37 I C -1.195 175.095 176.117 0.287 0.000 0.992 37 I CA -0.958 60.433 61.300 0.153 0.000 1.154 37 I CB 1.255 39.276 38.000 0.036 0.000 1.315 37 I HN 0.482 nan 8.210 nan 0.000 0.448 38 Y N 7.116 127.562 120.300 0.242 0.000 2.535 38 Y HA 0.582 4.844 4.550 -0.479 0.000 0.349 38 Y C -0.053 176.031 175.900 0.307 0.000 0.992 38 Y CA -0.010 58.217 58.100 0.212 0.000 1.248 38 Y CB 0.569 39.127 38.460 0.165 0.000 1.124 38 Y HN 0.601 nan 8.280 nan 0.000 0.520 39 S N 5.213 120.879 115.700 -0.057 0.000 2.580 39 S HA 0.522 4.700 4.470 -0.486 0.000 0.281 39 S C -1.258 173.359 174.600 0.027 0.000 1.129 39 S CA -1.045 57.178 58.200 0.038 0.000 0.862 39 S CB 0.719 64.137 63.200 0.363 0.000 1.090 39 S HN 0.731 nan 8.310 nan 0.000 0.451 40 R N 2.740 123.261 120.500 0.035 0.000 2.734 40 R HA 0.236 4.284 4.340 -0.486 0.000 0.266 40 R C -1.691 174.724 176.300 0.191 0.000 1.044 40 R CA -0.907 55.246 56.100 0.087 0.000 1.128 40 R CB 0.005 30.354 30.300 0.081 0.000 1.010 40 R HN 0.407 nan 8.270 nan 0.000 0.461 41 P HA -0.210 nan 4.420 nan 0.000 0.217 41 P C 0.539 178.089 177.300 0.417 0.000 1.150 41 P CA 1.253 64.585 63.100 0.387 0.000 0.832 41 P CB 0.096 32.015 31.700 0.366 0.000 0.787 42 E N -0.076 120.284 120.200 0.267 0.000 2.051 42 E HA -0.138 3.921 4.350 -0.486 0.000 0.192 42 E C -0.734 175.960 176.600 0.157 0.000 0.991 42 E CA 1.543 58.050 56.400 0.178 0.000 0.799 42 E CB -2.638 27.136 29.700 0.123 0.000 0.748 42 E HN 0.293 nan 8.360 nan 0.000 0.449 43 P HA -0.109 nan 4.420 nan 0.000 0.217 43 P C 1.862 179.376 177.300 0.358 0.000 1.148 43 P CA 1.005 64.259 63.100 0.256 0.000 0.828 43 P CB -0.023 31.845 31.700 0.279 0.000 0.783 44 V N 0.016 120.145 119.914 0.358 0.000 2.283 44 V HA -0.183 3.646 4.120 -0.486 0.000 0.243 44 V C 2.462 178.590 176.094 0.057 0.000 1.039 44 V CA 1.578 64.040 62.300 0.271 0.000 1.016 44 V CB -0.954 31.130 31.823 0.435 0.000 0.650 44 V HN 0.087 nan 8.190 nan 0.000 0.449 45 K N 0.295 120.660 120.400 -0.058 0.000 2.103 45 K HA -0.186 3.842 4.320 -0.486 0.000 0.207 45 K C 2.150 178.582 176.600 -0.280 0.000 1.048 45 K CA 1.496 57.483 56.287 -0.500 0.000 0.930 45 K CB -0.332 31.745 32.500 -0.704 0.000 0.716 45 K HN 0.447 nan 8.250 nan 0.000 0.444 46 A N 1.092 123.847 122.820 -0.109 0.000 2.076 46 A HA -0.143 3.886 4.320 -0.486 0.000 0.220 46 A C 1.905 179.444 177.584 -0.074 0.000 1.160 46 A CA 1.164 53.158 52.037 -0.072 0.000 0.653 46 A CB -0.549 18.448 19.000 -0.005 0.000 0.801 46 A HN 0.321 nan 8.150 nan 0.000 0.455 47 I N -1.079 119.447 120.570 -0.074 0.000 2.335 47 I HA -0.299 3.580 4.170 -0.486 0.000 0.251 47 I C 1.647 177.688 176.117 -0.126 0.000 1.129 47 I CA 1.008 62.254 61.300 -0.090 0.000 1.402 47 I CB -0.222 37.697 38.000 -0.134 0.000 1.069 47 I HN 0.354 nan 8.210 nan 0.000 0.424 48 c N 0.179 118.678 118.600 -0.168 0.000 2.855 48 c HA 0.141 4.420 4.570 -0.486 0.000 0.279 48 c C 1.199 175.200 174.090 -0.149 0.000 1.270 48 c CA -0.733 55.493 56.329 -0.171 0.000 1.702 48 c CB -1.323 41.047 42.510 -0.234 0.000 1.949 48 c HN 0.193 nan 8.230 nan 0.000 0.618 49 K N 1.167 121.487 120.400 -0.132 0.000 2.491 49 K HA 0.346 4.375 4.320 -0.486 0.000 0.279 49 K C 1.285 177.832 176.600 -0.087 0.000 1.026 49 K CA 1.399 57.620 56.287 -0.110 0.000 1.070 49 K CB -0.292 32.156 32.500 -0.086 0.000 0.887 49 K HN 0.497 nan 8.250 nan 0.000 0.481 50 G N 3.647 112.399 108.800 -0.081 0.000 2.225 50 G HA2 -0.285 3.384 3.960 -0.486 0.000 0.254 50 G HA3 -0.285 3.384 3.960 -0.486 0.000 0.254 50 G C 0.186 175.049 174.900 -0.061 0.000 0.988 50 G CA 0.254 45.316 45.100 -0.063 0.000 0.625 50 G HN 0.582 nan 8.290 nan 0.000 0.527 51 I N 2.298 122.824 120.570 -0.074 0.000 2.337 51 I HA 0.264 4.142 4.170 -0.486 0.000 0.291 51 I C 1.411 177.489 176.117 -0.064 0.000 1.046 51 I CA -0.843 60.417 61.300 -0.067 0.000 1.324 51 I CB 0.636 38.590 38.000 -0.077 0.000 1.409 51 I HN -0.039 nan 8.210 nan 0.000 0.494 52 I N 4.531 125.073 120.570 -0.048 0.000 3.325 52 I HA 0.194 4.073 4.170 -0.486 0.000 0.237 52 I C 1.499 177.597 176.117 -0.032 0.000 1.068 52 I CA 0.354 61.630 61.300 -0.040 0.000 1.511 52 I CB -1.098 36.882 38.000 -0.033 0.000 1.409 52 I HN 0.489 nan 8.210 nan 0.000 0.464 53 A N 1.591 124.396 122.820 -0.024 0.000 2.531 53 A HA 0.145 4.173 4.320 -0.486 0.000 0.236 53 A C 0.598 178.171 177.584 -0.017 0.000 1.062 53 A CA 0.166 52.194 52.037 -0.016 0.000 0.760 53 A CB -0.286 18.706 19.000 -0.013 0.000 0.995 53 A HN 0.400 nan 8.150 nan 0.000 0.501 54 S N 1.422 117.118 115.700 -0.006 0.000 2.544 54 S HA 0.249 4.428 4.470 -0.486 0.000 0.290 54 S C 0.175 174.771 174.600 -0.007 0.000 1.276 54 S CA 0.443 58.644 58.200 0.000 0.000 1.075 54 S CB 0.054 63.268 63.200 0.023 0.000 0.849 54 S HN 0.653 nan 8.310 nan 0.000 0.494 55 K N 2.953 123.343 120.400 -0.017 0.000 2.535 55 K HA 0.225 4.254 4.320 -0.486 0.000 0.251 55 K C -1.189 175.392 176.600 -0.031 0.000 0.942 55 K CA -0.473 55.799 56.287 -0.024 0.000 0.798 55 K CB 1.148 33.627 32.500 -0.034 0.000 1.267 55 K HN 0.637 nan 8.250 nan 0.000 0.434 56 N N 1.950 120.633 118.700 -0.028 0.000 2.514 56 N HA 0.286 4.734 4.740 -0.486 0.000 0.277 56 N C -1.224 174.253 175.510 -0.056 0.000 1.126 56 N CA -0.527 52.499 53.050 -0.039 0.000 0.978 56 N CB 1.488 39.955 38.487 -0.034 0.000 1.106 56 N HN 0.063 nan 8.380 nan 0.000 0.461 57 V N 2.665 122.532 119.914 -0.079 0.000 2.709 57 V HA 0.312 4.141 4.120 -0.486 0.000 0.308 57 V C -0.672 175.346 176.094 -0.127 0.000 1.062 57 V CA -0.818 61.425 62.300 -0.095 0.000 0.901 57 V CB 2.006 33.765 31.823 -0.106 0.000 1.003 57 V HN 0.432 nan 8.190 nan 0.000 0.425 58 L N 4.909 126.060 121.223 -0.120 0.000 2.264 58 L HA 0.591 4.640 4.340 -0.486 0.000 0.289 58 L C 0.836 177.602 176.870 -0.173 0.000 1.044 58 L CA 0.327 55.082 54.840 -0.143 0.000 0.807 58 L CB 1.524 43.531 42.059 -0.087 0.000 1.192 58 L HN 0.941 nan 8.230 nan 0.000 0.425 59 T N 0.681 115.062 114.554 -0.289 0.000 2.939 59 T HA -0.029 4.030 4.350 -0.486 0.000 0.312 59 T C 1.166 175.806 174.700 -0.100 0.000 1.064 59 T CA 0.421 62.376 62.100 -0.241 0.000 1.136 59 T CB 0.140 68.771 68.868 -0.394 0.000 1.035 59 T HN 0.765 nan 8.240 nan 0.000 0.538 60 T N 2.643 117.164 114.554 -0.054 0.000 2.812 60 T HA 0.028 4.087 4.350 -0.486 0.000 0.264 60 T C 1.115 175.796 174.700 -0.032 0.000 1.042 60 T CA 0.982 63.059 62.100 -0.039 0.000 1.140 60 T CB -0.055 68.792 68.868 -0.036 0.000 0.870 60 T HN 0.702 nan 8.240 nan 0.000 0.445 61 S N 0.855 116.543 115.700 -0.020 0.000 2.672 61 S HA 0.341 4.519 4.470 -0.486 0.000 0.276 61 S C -0.077 174.511 174.600 -0.020 0.000 1.207 61 S CA -0.795 57.356 58.200 -0.082 0.000 1.002 61 S CB 1.333 64.398 63.200 -0.226 0.000 0.998 61 S HN 0.335 nan 8.310 nan 0.000 0.542 62 E N 0.205 120.352 120.200 -0.088 0.000 2.283 62 E HA 0.465 4.523 4.350 -0.486 0.000 0.271 62 E C -1.301 175.255 176.600 -0.074 0.000 1.031 62 E CA -0.209 56.207 56.400 0.026 0.000 0.868 62 E CB 0.815 30.509 29.700 -0.010 0.000 1.094 62 E HN 0.335 nan 8.360 nan 0.000 0.401 63 F N 0.256 120.261 119.950 0.092 0.000 2.611 63 F HA 0.292 4.525 4.527 -0.490 0.000 0.324 63 F C -0.494 175.385 175.800 0.133 0.000 1.061 63 F CA -0.940 57.151 58.000 0.151 0.000 0.954 63 F CB 0.810 40.069 39.000 0.432 0.000 1.301 63 F HN 0.339 nan 8.300 nan 0.000 0.482 64 Y N 2.881 123.436 120.300 0.425 0.000 2.436 64 Y HA 0.428 4.686 4.550 -0.487 0.000 0.336 64 Y C -0.101 175.999 175.900 0.333 0.000 1.049 64 Y CA -0.191 58.111 58.100 0.337 0.000 1.294 64 Y CB 0.095 38.786 38.460 0.386 0.000 1.179 64 Y HN 0.186 nan 8.280 nan 0.000 0.520 65 L N 2.556 124.021 121.223 0.402 0.000 2.342 65 L HA 0.616 4.665 4.340 -0.486 0.000 0.271 65 L C -0.221 176.755 176.870 0.177 0.000 1.008 65 L CA -0.676 54.319 54.840 0.258 0.000 0.818 65 L CB 1.908 44.100 42.059 0.222 0.000 1.296 65 L HN 0.391 nan 8.230 nan 0.000 0.427 66 S N 0.757 116.533 115.700 0.126 0.000 2.774 66 S HA 0.314 4.492 4.470 -0.486 0.000 0.297 66 S C -1.281 173.372 174.600 0.089 0.000 1.143 66 S CA -0.712 57.532 58.200 0.074 0.000 1.090 66 S CB 1.054 64.265 63.200 0.019 0.000 1.019 66 S HN 0.491 nan 8.310 nan 0.000 0.482 67 D N 1.668 122.097 120.400 0.047 0.000 2.249 67 D HA 0.329 4.678 4.640 -0.486 0.000 0.246 67 D C -0.553 175.758 176.300 0.019 0.000 1.114 67 D CA -0.146 53.867 54.000 0.022 0.000 0.854 67 D CB 0.763 41.575 40.800 0.019 0.000 1.132 67 D HN 0.392 nan 8.370 nan 0.000 0.461 68 c N 3.863 122.460 118.600 -0.005 0.000 2.256 68 c HA 0.383 4.662 4.570 -0.486 0.000 0.333 68 c C -0.213 173.933 174.090 0.094 0.000 1.183 68 c CA -0.946 55.365 56.329 -0.030 0.000 1.692 68 c CB -1.288 41.061 42.510 -0.269 0.000 2.274 68 c HN 0.418 nan 8.230 nan 0.000 0.509 69 N N 2.069 120.890 118.700 0.202 0.000 2.417 69 N HA 0.301 4.750 4.740 -0.486 0.000 0.274 69 N C -0.296 175.334 175.510 0.200 0.000 0.987 69 N CA -0.359 52.806 53.050 0.192 0.000 0.912 69 N CB 1.828 40.369 38.487 0.090 0.000 1.177 69 N HN 0.443 nan 8.380 nan 0.000 0.490 70 V N 2.073 122.046 119.914 0.099 0.000 2.872 70 V HA 0.091 3.920 4.120 -0.486 0.000 0.307 70 V C 1.092 177.095 176.094 -0.152 0.000 1.072 70 V CA 0.285 62.424 62.300 -0.268 0.000 1.148 70 V CB 0.560 32.225 31.823 -0.264 0.000 0.954 70 V HN 0.918 nan 8.190 nan 0.000 0.490 71 T N 2.293 116.722 114.554 -0.210 0.000 2.891 71 T HA 0.214 4.272 4.350 -0.486 0.000 0.294 71 T C 1.361 175.998 174.700 -0.105 0.000 1.065 71 T CA 0.187 62.218 62.100 -0.116 0.000 0.936 71 T CB 0.656 69.463 68.868 -0.102 0.000 1.415 71 T HN 0.976 nan 8.240 nan 0.000 0.572 72 S N -1.010 114.647 115.700 -0.072 0.000 2.555 72 S HA 0.073 4.251 4.470 -0.486 0.000 0.230 72 S C 0.732 175.292 174.600 -0.067 0.000 0.978 72 S CA -0.263 57.903 58.200 -0.057 0.000 0.934 72 S CB -0.548 62.630 63.200 -0.038 0.000 0.766 72 S HN 0.606 nan 8.310 nan 0.000 0.533 73 R N 2.209 122.654 120.500 -0.091 0.000 2.229 73 R HA 0.407 4.456 4.340 -0.486 0.000 0.332 73 R C -2.989 173.232 176.300 -0.131 0.000 0.989 73 R CA -2.359 53.687 56.100 -0.090 0.000 0.842 73 R CB 0.611 30.864 30.300 -0.079 0.000 1.119 73 R HN 0.163 nan 8.270 nan 0.000 0.456 74 P HA -0.204 nan 4.420 nan 0.000 0.259 74 P C 0.017 177.239 177.300 -0.130 0.000 1.163 74 P CA 0.405 63.444 63.100 -0.102 0.000 0.760 74 P CB 0.313 31.985 31.700 -0.046 0.000 0.762 75 c N 1.900 120.378 118.600 -0.203 0.000 4.358 75 c HA -0.140 4.139 4.570 -0.486 0.000 0.287 75 c C 0.164 174.113 174.090 -0.235 0.000 1.414 75 c CA 0.935 57.176 56.329 -0.147 0.000 1.949 75 c CB -1.958 40.591 42.510 0.065 0.000 1.274 75 c HN 0.501 nan 8.230 nan 0.000 0.793 76 K N 0.111 120.227 120.400 -0.474 0.000 2.345 76 K HA 0.698 4.727 4.320 -0.486 0.000 0.255 76 K C -0.885 175.409 176.600 -0.511 0.000 0.934 76 K CA -0.149 55.961 56.287 -0.294 0.000 0.801 76 K CB 1.305 33.719 32.500 -0.144 0.000 1.137 76 K HN 0.408 nan 8.250 nan 0.000 0.424 77 Y N 0.412 120.694 120.300 -0.031 0.000 2.462 77 Y HA 0.378 4.638 4.550 -0.483 0.000 0.346 77 Y C 0.318 176.196 175.900 -0.036 0.000 0.976 77 Y CA -0.830 57.249 58.100 -0.036 0.000 1.044 77 Y CB 2.110 40.540 38.460 -0.051 0.000 1.230 77 Y HN 0.192 nan 8.280 nan 0.000 0.455 78 K N 2.579 123.042 120.400 0.105 0.000 2.227 78 K HA 0.353 4.382 4.320 -0.486 0.000 0.280 78 K C -1.139 175.499 176.600 0.064 0.000 1.041 78 K CA -0.850 55.473 56.287 0.060 0.000 0.905 78 K CB 1.245 33.763 32.500 0.030 0.000 1.068 78 K HN 0.444 nan 8.250 nan 0.000 0.470 79 L N 4.060 125.298 121.223 0.024 0.000 2.313 79 L HA 0.184 4.232 4.340 -0.486 0.000 0.282 79 L C -0.819 176.052 176.870 0.002 0.000 1.092 79 L CA 0.470 55.307 54.840 -0.005 0.000 0.831 79 L CB 0.264 42.295 42.059 -0.045 0.000 1.159 79 L HN 0.308 nan 8.230 nan 0.000 0.442 80 K N 5.535 125.943 120.400 0.013 0.000 2.450 80 K HA 0.413 4.442 4.320 -0.486 0.000 0.257 80 K C -0.922 175.698 176.600 0.033 0.000 0.953 80 K CA -0.439 55.863 56.287 0.024 0.000 0.844 80 K CB 1.600 34.122 32.500 0.037 0.000 1.103 80 K HN 0.585 nan 8.250 nan 0.000 0.429 81 K N 1.237 121.657 120.400 0.032 0.000 2.138 81 K HA 0.473 4.501 4.320 -0.486 0.000 0.263 81 K C -0.063 176.592 176.600 0.090 0.000 0.965 81 K CA -0.511 55.807 56.287 0.051 0.000 0.868 81 K CB 1.548 34.055 32.500 0.012 0.000 1.083 81 K HN 0.767 nan 8.250 nan 0.000 0.443 82 S N 0.264 116.049 115.700 0.141 0.000 2.596 82 S HA 0.394 4.572 4.470 -0.486 0.000 0.270 82 S C -0.890 173.843 174.600 0.222 0.000 1.155 82 S CA -0.875 57.420 58.200 0.158 0.000 0.827 82 S CB 1.806 65.085 63.200 0.132 0.000 1.130 82 S HN 0.337 nan 8.310 nan 0.000 0.467 83 T N 3.022 117.686 114.554 0.184 0.000 2.788 83 T HA 0.680 4.739 4.350 -0.486 0.000 0.296 83 T C -0.715 174.068 174.700 0.139 0.000 1.009 83 T CA -0.489 61.700 62.100 0.149 0.000 0.949 83 T CB 0.219 69.126 68.868 0.065 0.000 0.946 83 T HN 0.609 nan 8.240 nan 0.000 0.453 84 N N 1.796 120.616 118.700 0.198 0.000 2.927 84 N HA 0.311 4.760 4.740 -0.486 0.000 0.248 84 N C -1.080 174.596 175.510 0.276 0.000 1.443 84 N CA -0.722 52.447 53.050 0.199 0.000 0.870 84 N CB 2.035 40.637 38.487 0.193 0.000 1.444 84 N HN 0.357 nan 8.380 nan 0.000 0.519 85 K N 0.348 120.862 120.400 0.189 0.000 2.168 85 K HA 0.425 4.453 4.320 -0.486 0.000 0.258 85 K C -0.441 176.284 176.600 0.209 0.000 1.010 85 K CA -0.104 56.266 56.287 0.139 0.000 0.929 85 K CB 0.568 33.087 32.500 0.032 0.000 0.998 85 K HN 0.428 nan 8.250 nan 0.000 0.479 86 F N -2.054 117.919 119.950 0.039 0.000 2.664 86 F HA 0.548 4.774 4.527 -0.503 0.000 0.317 86 F C -1.013 174.671 175.800 -0.193 0.000 1.108 86 F CA -1.451 56.497 58.000 -0.087 0.000 0.957 86 F CB 0.739 39.691 39.000 -0.079 0.000 1.365 86 F HN 0.417 nan 8.300 nan 0.000 0.475 87 c N 3.469 122.014 118.600 -0.092 0.000 2.322 87 c HA 0.890 5.168 4.570 -0.486 0.000 0.324 87 c C -0.286 173.686 174.090 -0.197 0.000 1.284 87 c CA -0.340 55.895 56.329 -0.157 0.000 1.606 87 c CB -0.074 42.362 42.510 -0.123 0.000 2.251 87 c HN 0.920 nan 8.230 nan 0.000 0.502 88 V N 4.010 123.856 119.914 -0.112 0.000 2.881 88 V HA 0.688 4.516 4.120 -0.486 0.000 0.316 88 V C 0.166 176.230 176.094 -0.051 0.000 1.070 88 V CA -0.286 61.978 62.300 -0.060 0.000 0.976 88 V CB 1.457 33.258 31.823 -0.037 0.000 1.038 88 V HN 0.792 nan 8.190 nan 0.000 0.446 89 T N 2.267 116.829 114.554 0.014 0.000 2.761 89 T HA 0.334 4.392 4.350 -0.486 0.000 0.296 89 T C -0.064 174.608 174.700 -0.046 0.000 0.934 89 T CA 0.023 62.136 62.100 0.022 0.000 1.091 89 T CB 0.078 69.032 68.868 0.143 0.000 0.896 89 T HN 0.902 nan 8.240 nan 0.000 0.515 90 c N 3.882 122.440 118.600 -0.069 0.000 2.350 90 c HA 0.633 4.912 4.570 -0.486 0.000 0.348 90 c C 0.615 174.661 174.090 -0.073 0.000 1.260 90 c CA -0.633 55.631 56.329 -0.107 0.000 1.966 90 c CB -0.183 42.258 42.510 -0.116 0.000 2.380 90 c HN 0.910 nan 8.230 nan 0.000 0.535 91 E N 2.398 122.546 120.200 -0.086 0.000 2.311 91 E HA 0.186 4.244 4.350 -0.486 0.000 0.281 91 E C -0.482 176.077 176.600 -0.068 0.000 0.905 91 E CA -0.384 55.984 56.400 -0.053 0.000 0.778 91 E CB 0.702 30.391 29.700 -0.018 0.000 1.240 91 E HN 0.674 nan 8.360 nan 0.000 0.410 92 N N 3.944 122.609 118.700 -0.058 0.000 2.714 92 N HA -0.266 4.183 4.740 -0.486 0.000 0.252 92 N C -0.619 174.828 175.510 -0.105 0.000 1.014 92 N CA 1.934 54.945 53.050 -0.064 0.000 0.735 92 N CB -0.913 37.549 38.487 -0.042 0.000 0.924 92 N HN 0.809 nan 8.380 nan 0.000 0.540 93 Q N -4.775 114.949 119.800 -0.127 0.000 2.424 93 Q HA -0.230 3.818 4.340 -0.486 0.000 0.234 93 Q C -0.370 175.459 176.000 -0.284 0.000 0.748 93 Q CA 1.370 57.068 55.803 -0.175 0.000 1.286 93 Q CB -1.864 26.784 28.738 -0.150 0.000 1.494 93 Q HN 0.737 nan 8.270 nan 0.000 0.683 94 A N -0.140 122.500 122.820 -0.301 0.000 2.539 94 A HA 0.743 4.772 4.320 -0.486 0.000 0.296 94 A C -2.848 174.521 177.584 -0.357 0.000 1.073 94 A CA -1.542 50.201 52.037 -0.489 0.000 0.700 94 A CB 1.531 20.169 19.000 -0.603 0.000 1.296 94 A HN -0.140 nan 8.150 nan 0.000 0.405 95 P HA 0.217 nan 4.420 nan 0.000 0.271 95 P C 0.786 177.871 177.300 -0.359 0.000 1.226 95 P CA 0.173 62.948 63.100 -0.541 0.000 0.765 95 P CB 0.826 31.862 31.700 -1.107 0.000 0.835 96 V N 0.195 119.987 119.914 -0.204 0.000 3.612 96 V HA 0.342 4.170 4.120 -0.486 0.000 0.268 96 V C 0.214 176.200 176.094 -0.180 0.000 1.365 96 V CA 0.731 62.962 62.300 -0.114 0.000 1.044 96 V CB -0.423 31.314 31.823 -0.144 0.000 0.820 96 V HN 0.442 nan 8.190 nan 0.000 0.444 97 H N -0.488 118.736 119.070 0.257 0.000 2.996 97 H HA 0.473 4.742 4.556 -0.479 0.000 0.368 97 H C -1.896 173.647 175.328 0.359 0.000 1.185 97 H CA -0.802 55.444 56.048 0.331 0.000 1.160 97 H CB 2.333 32.195 29.762 0.166 0.000 1.820 97 H HN 0.261 nan 8.280 nan 0.000 0.547 98 F N 2.408 122.484 119.950 0.210 0.000 2.411 98 F HA 0.220 4.452 4.527 -0.491 0.000 0.350 98 F C 0.433 176.245 175.800 0.019 0.000 1.114 98 F CA -0.179 57.805 58.000 -0.026 0.000 1.135 98 F CB 0.683 39.199 39.000 -0.807 0.000 1.120 98 F HN 0.247 nan 8.300 nan 0.000 0.495 99 V N 4.279 124.007 119.914 -0.309 0.000 2.436 99 V HA 0.434 4.262 4.120 -0.486 0.000 0.240 99 V C 1.016 177.074 176.094 -0.061 0.000 1.040 99 V CA 0.891 63.128 62.300 -0.104 0.000 1.052 99 V CB -0.285 31.483 31.823 -0.091 0.000 0.707 99 V HN 0.951 nan 8.190 nan 0.000 0.469 100 G N -1.149 107.499 108.800 -0.253 0.000 2.387 100 G HA2 0.451 4.120 3.960 -0.486 0.000 0.294 100 G HA3 0.451 4.120 3.960 -0.486 0.000 0.294 100 G C -1.831 173.088 174.900 0.032 0.000 1.509 100 G CA -0.480 44.642 45.100 0.036 0.000 0.806 100 G HN -0.056 nan 8.290 nan 0.000 0.546 101 V N 1.090 121.134 119.914 0.217 0.000 2.546 101 V HA 0.612 4.441 4.120 -0.486 0.000 0.284 101 V C 1.570 177.753 176.094 0.148 0.000 1.050 101 V CA 1.725 64.171 62.300 0.242 0.000 0.981 101 V CB 0.644 32.624 31.823 0.262 0.000 0.990 101 V HN 2.459 nan 8.190 nan 0.000 0.474 102 G N 4.017 112.901 108.800 0.140 0.000 2.336 102 G HA2 -0.226 3.443 3.960 -0.486 0.000 0.233 102 G HA3 -0.226 3.443 3.960 -0.486 0.000 0.233 102 G C 0.326 175.255 174.900 0.047 0.000 1.053 102 G CA 0.453 45.608 45.100 0.091 0.000 0.625 102 G HN 1.286 nan 8.290 nan 0.000 0.511 103 S N -1.526 114.194 115.700 0.033 0.000 2.547 103 S HA 0.593 4.772 4.470 -0.486 0.000 0.270 103 S C 0.032 174.625 174.600 -0.011 0.000 1.150 103 S CA 0.210 58.414 58.200 0.007 0.000 0.850 103 S CB 0.942 64.150 63.200 0.014 0.000 1.118 103 S HN 0.984 nan 8.310 nan 0.000 0.461 104 c N 0.000 118.585 118.600 -0.024 0.000 2.653 104 c HA 0.000 4.279 4.570 -0.486 0.000 0.325 104 c CA 0.000 56.310 56.329 -0.031 0.000 1.963 104 c CB 0.000 42.486 42.510 -0.039 0.000 2.134 104 c HN 0.000 nan 8.230 nan 0.000 0.568