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 2otf_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.687 174.600 0.144 0.000 1.055 1 S CA 0.000 58.232 58.200 0.053 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 L N 0.868 122.200 121.223 0.183 0.000 2.129 2 L HA -0.018 4.322 4.340 -0.001 0.000 0.212 2 L C 2.282 179.271 176.870 0.199 0.000 1.087 2 L CA 1.441 56.437 54.840 0.259 0.000 0.757 2 L CB -1.255 40.930 42.059 0.210 0.000 0.896 2 L HN 0.723 nan 8.230 nan 0.000 0.434 3 L N -0.925 120.363 121.223 0.109 0.000 2.017 3 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 3 L C 2.532 179.452 176.870 0.084 0.000 1.073 3 L CA 1.579 56.462 54.840 0.071 0.000 0.745 3 L CB -1.265 40.809 42.059 0.024 0.000 0.894 3 L HN 0.276 nan 8.230 nan 0.000 0.432 4 E N -0.834 119.390 120.200 0.039 0.000 2.072 4 E HA -0.207 4.143 4.350 -0.001 0.000 0.191 4 E C 1.950 178.717 176.600 0.278 0.000 0.985 4 E CA 0.771 57.223 56.400 0.086 0.000 0.801 4 E CB -0.396 29.091 29.700 -0.354 0.000 0.750 4 E HN 0.237 nan 8.360 nan 0.000 0.452 5 F N 0.973 121.001 119.950 0.130 0.000 2.134 5 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 5 F C 2.126 177.987 175.800 0.101 0.000 1.097 5 F CA 1.697 59.788 58.000 0.152 0.000 1.264 5 F CB -0.833 38.289 39.000 0.203 0.000 1.001 5 F HN 0.059 nan 8.300 nan 0.000 0.479 6 G N -0.353 108.488 108.800 0.068 0.000 2.422 6 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.218 6 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.218 6 G C 1.778 176.667 174.900 -0.018 0.000 1.146 6 G CA 0.854 45.923 45.100 -0.053 0.000 0.769 6 G HN 0.409 nan 8.290 nan 0.000 0.547 7 K N -0.438 120.004 120.400 0.072 0.000 2.097 7 K HA 0.094 4.413 4.320 -0.001 0.000 0.205 7 K C 2.425 179.098 176.600 0.121 0.000 1.050 7 K CA 0.960 57.312 56.287 0.108 0.000 0.938 7 K CB -0.228 32.373 32.500 0.169 0.000 0.718 7 K HN 0.310 nan 8.250 nan 0.000 0.442 8 M N 0.669 120.337 119.600 0.113 0.000 2.086 8 M HA -0.156 4.323 4.480 -0.001 0.000 0.261 8 M C 1.888 178.166 176.300 -0.037 0.000 1.067 8 M CA 1.609 56.922 55.300 0.022 0.000 1.116 8 M CB -0.077 32.498 32.600 -0.041 0.000 1.348 8 M HN 0.188 nan 8.290 nan 0.000 0.407 9 I N -0.051 120.438 120.570 -0.134 0.000 2.163 9 I HA -0.323 3.847 4.170 -0.001 0.000 0.243 9 I C 2.336 178.409 176.117 -0.073 0.000 1.085 9 I CA 0.973 62.171 61.300 -0.170 0.000 1.347 9 I CB -0.586 37.202 38.000 -0.354 0.000 1.044 9 I HN 0.354 nan 8.210 nan 0.000 0.408 10 L N 1.112 122.309 121.223 -0.043 0.000 2.012 10 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 10 L C 2.379 179.253 176.870 0.007 0.000 1.073 10 L CA 1.936 56.770 54.840 -0.010 0.000 0.748 10 L CB -0.701 41.360 42.059 0.003 0.000 0.891 10 L HN 0.211 nan 8.230 nan 0.000 0.431 11 E N -0.832 119.385 120.200 0.028 0.000 2.077 11 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 11 E C 2.052 178.669 176.600 0.028 0.000 0.989 11 E CA 1.264 57.690 56.400 0.044 0.000 0.800 11 E CB -0.108 29.645 29.700 0.089 0.000 0.746 11 E HN 0.520 nan 8.360 nan 0.000 0.452 12 E N -0.172 120.037 120.200 0.016 0.000 2.046 12 E HA -0.114 4.235 4.350 -0.001 0.000 0.190 12 E C 2.311 178.918 176.600 0.012 0.000 0.982 12 E CA 1.859 58.266 56.400 0.011 0.000 0.800 12 E CB -0.198 29.503 29.700 0.002 0.000 0.756 12 E HN 0.387 nan 8.360 nan 0.000 0.449 13 T N -2.814 111.744 114.554 0.006 0.000 3.014 13 T HA 0.388 4.738 4.350 -0.001 0.000 0.250 13 T C 0.993 175.682 174.700 -0.017 0.000 1.060 13 T CA 0.644 62.747 62.100 0.005 0.000 1.040 13 T CB 0.613 69.499 68.868 0.029 0.000 0.971 13 T HN 0.307 nan 8.240 nan 0.000 0.497 17 L N 2.391 123.594 121.223 -0.033 0.000 2.331 17 L HA 0.255 4.595 4.340 -0.001 0.000 0.278 17 L C 1.573 178.453 176.870 0.017 0.000 1.106 17 L CA 0.009 54.844 54.840 -0.009 0.000 0.824 17 L CB 1.178 43.230 42.059 -0.011 0.000 1.142 17 L HN 0.976 nan 8.230 nan 0.000 0.443 18 A N 5.052 127.887 122.820 0.025 0.000 1.915 18 A HA -0.132 4.187 4.320 -0.001 0.000 0.220 18 A C 0.973 178.599 177.584 0.070 0.000 1.198 18 A CA 1.417 53.484 52.037 0.050 0.000 0.647 18 A CB -0.566 18.416 19.000 -0.031 0.000 0.825 18 A HN 0.610 nan 8.150 nan 0.000 0.456 19 I N 0.292 120.891 120.570 0.048 0.000 2.354 19 I HA 0.243 4.413 4.170 -0.001 0.000 0.292 19 I C -1.651 174.481 176.117 0.025 0.000 0.989 19 I CA -1.701 59.630 61.300 0.051 0.000 1.188 19 I CB 2.101 40.136 38.000 0.059 0.000 1.342 19 I HN 0.141 nan 8.210 nan 0.000 0.457 20 P HA 0.169 nan 4.420 nan 0.000 0.268 20 P C 0.748 178.060 177.300 0.021 0.000 1.329 20 P CA 0.099 63.218 63.100 0.032 0.000 0.899 20 P CB 0.685 32.402 31.700 0.029 0.000 1.378 21 S N -0.375 115.297 115.700 -0.047 0.000 2.383 21 S HA -0.070 4.400 4.470 -0.001 0.000 0.227 21 S C 0.728 175.132 174.600 -0.328 0.000 1.026 21 S CA 1.106 59.194 58.200 -0.186 0.000 0.981 21 S CB -0.563 62.380 63.200 -0.429 0.000 0.818 21 S HN 0.288 nan 8.310 nan 0.000 0.472 22 Y N 0.466 120.752 120.300 -0.024 0.000 2.682 22 Y HA 0.290 4.838 4.550 -0.003 0.000 0.251 22 Y C 1.733 177.662 175.900 0.049 0.000 1.172 22 Y CA -0.408 57.639 58.100 -0.089 0.000 1.186 22 Y CB 0.194 38.417 38.460 -0.394 0.000 1.216 22 Y HN 0.252 nan 8.280 nan 0.000 0.540 23 S N -1.722 114.093 115.700 0.192 0.000 2.511 23 S HA 0.068 4.538 4.470 -0.001 0.000 0.214 23 S C 0.987 175.708 174.600 0.201 0.000 0.997 23 S CA 0.410 58.731 58.200 0.201 0.000 0.908 23 S CB -0.038 63.256 63.200 0.156 0.000 0.803 23 S HN 0.174 nan 8.310 nan 0.000 0.504 24 S N -0.192 115.621 115.700 0.188 0.000 2.941 24 S HA 0.362 4.831 4.470 -0.001 0.000 0.248 24 S C -0.803 173.906 174.600 0.181 0.000 0.962 24 S CA -0.684 57.612 58.200 0.159 0.000 1.092 24 S CB -0.618 62.635 63.200 0.089 0.000 1.113 24 S HN 0.395 nan 8.310 nan 0.000 0.512 25 Y N 2.598 122.950 120.300 0.085 0.000 2.320 25 Y HA 0.577 5.126 4.550 -0.001 0.000 0.334 25 Y C 1.062 176.984 175.900 0.036 0.000 1.055 25 Y CA 1.028 59.150 58.100 0.036 0.000 1.143 25 Y CB 0.695 39.135 38.460 -0.032 0.000 1.193 25 Y HN 0.702 nan 8.280 nan 0.000 0.477 26 G N 3.129 111.799 108.800 -0.216 0.000 2.574 26 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.282 26 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.282 26 G C 0.755 175.651 174.900 -0.006 0.000 1.257 26 G CA 0.150 45.078 45.100 -0.286 0.000 0.956 26 G HN 0.861 nan 8.290 nan 0.000 0.560 27 c N -1.425 117.176 118.600 0.002 0.000 2.735 27 c HA 0.436 5.005 4.570 -0.001 0.000 0.271 27 c C 1.918 175.874 174.090 -0.224 0.000 1.281 27 c CA 1.248 57.549 56.329 -0.046 0.000 1.719 27 c CB -0.956 41.482 42.510 -0.119 0.000 2.024 27 c HN 0.498 nan 8.230 nan 0.000 0.566 28 Y N -1.383 119.051 120.300 0.222 0.000 2.426 28 Y HA 0.250 4.799 4.550 -0.002 0.000 0.249 28 Y C 1.292 177.361 175.900 0.282 0.000 1.103 28 Y CA -0.340 57.917 58.100 0.261 0.000 1.256 28 Y CB -0.132 38.498 38.460 0.282 0.000 1.208 28 Y HN 0.087 nan 8.280 nan 0.000 0.519 29 c N 1.976 120.823 118.600 0.411 0.000 2.345 29 c HA 0.585 5.154 4.570 -0.001 0.000 0.349 29 c C 1.515 175.814 174.090 0.347 0.000 1.130 29 c CA 0.601 57.166 56.329 0.394 0.000 1.574 29 c CB -1.077 41.675 42.510 0.404 0.000 2.108 29 c HN 0.935 nan 8.230 nan 0.000 0.516 30 G N 2.555 111.562 108.800 0.345 0.000 3.102 30 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.200 30 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.200 30 G C 0.631 175.753 174.900 0.370 0.000 1.685 30 G CA 0.342 45.638 45.100 0.328 0.000 1.299 30 G HN 0.495 nan 8.290 nan 0.000 0.576 31 W N 2.187 123.568 121.300 0.134 0.000 2.539 31 W HA 0.406 5.065 4.660 -0.002 0.000 0.281 31 W C 2.176 178.748 176.519 0.089 0.000 1.220 31 W CA 3.398 60.801 57.345 0.096 0.000 1.332 31 W CB 0.151 29.648 29.460 0.062 0.000 1.095 31 W HN 1.549 nan 8.180 nan 0.000 0.571 32 G N -0.014 108.920 108.800 0.223 0.000 4.951 32 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.295 32 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.295 32 G C 1.266 176.103 174.900 -0.104 0.000 1.540 32 G CA 1.349 46.519 45.100 0.117 0.000 1.044 32 G HN 1.157 nan 8.290 nan 0.000 0.731 33 G N 1.277 109.978 108.800 -0.165 0.000 2.684 33 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.332 33 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.332 33 G C 0.501 175.342 174.900 -0.098 0.000 1.306 33 G CA 2.784 47.775 45.100 -0.181 0.000 1.002 33 G HN 1.827 nan 8.290 nan 0.000 0.545 34 K N 0.516 120.873 120.400 -0.071 0.000 2.419 34 K HA 0.734 5.054 4.320 -0.001 0.000 0.246 34 K C 0.912 177.496 176.600 -0.027 0.000 1.037 34 K CA 0.107 56.396 56.287 0.004 0.000 0.982 34 K CB 0.083 32.624 32.500 0.069 0.000 1.283 34 K HN 2.383 nan 8.250 nan 0.000 0.500 35 G N -0.533 108.334 108.800 0.111 0.000 2.698 35 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.233 35 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.233 35 G C -0.856 174.172 174.900 0.213 0.000 1.352 35 G CA -0.283 44.894 45.100 0.128 0.000 0.879 35 G HN 0.668 nan 8.290 nan 0.000 0.567 36 T N 3.256 117.873 114.554 0.105 0.000 2.799 36 T HA 0.580 4.929 4.350 -0.001 0.000 0.286 36 T C -2.182 172.544 174.700 0.044 0.000 0.973 36 T CA -0.470 61.640 62.100 0.016 0.000 1.035 36 T CB 1.633 70.481 68.868 -0.034 0.000 0.932 36 T HN 0.520 nan 8.240 nan 0.000 0.469 37 P HA 0.119 nan 4.420 nan 0.000 0.264 37 P C 0.834 178.057 177.300 -0.127 0.000 1.193 37 P CA -0.313 62.780 63.100 -0.012 0.000 0.763 37 P CB 0.624 32.241 31.700 -0.138 0.000 0.810 38 K N 1.930 122.175 120.400 -0.257 0.000 2.097 38 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 38 K C 0.711 177.061 176.600 -0.416 0.000 1.050 38 K CA 1.661 57.646 56.287 -0.504 0.000 0.938 38 K CB -0.289 31.489 32.500 -1.203 0.000 0.718 38 K HN 0.675 nan 8.250 nan 0.000 0.442 39 D N -3.015 117.205 120.400 -0.300 0.000 2.921 39 D HA 0.238 4.878 4.640 -0.001 0.000 0.329 39 D C 0.640 176.920 176.300 -0.034 0.000 1.293 39 D CA -0.056 53.866 54.000 -0.130 0.000 0.964 39 D CB 0.103 40.853 40.800 -0.083 0.000 1.435 39 D HN -0.145 nan 8.370 nan 0.000 0.548 40 A N -0.225 122.605 122.820 0.018 0.000 1.902 40 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 40 A C 1.999 179.632 177.584 0.081 0.000 1.181 40 A CA 2.689 54.751 52.037 0.042 0.000 0.623 40 A CB -1.411 17.622 19.000 0.055 0.000 0.818 40 A HN 0.608 nan 8.150 nan 0.000 0.443 41 T N -0.287 114.327 114.554 0.099 0.000 2.746 41 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 41 T C 1.709 176.517 174.700 0.180 0.000 1.039 41 T CA 1.663 63.848 62.100 0.141 0.000 1.142 41 T CB -0.391 68.426 68.868 -0.085 0.000 0.866 41 T HN 0.538 nan 8.240 nan 0.000 0.444 42 D N 0.682 121.172 120.400 0.150 0.000 2.178 42 D HA -0.027 4.612 4.640 -0.001 0.000 0.202 42 D C 2.339 178.753 176.300 0.189 0.000 0.974 42 D CA 0.822 54.952 54.000 0.215 0.000 0.841 42 D CB -0.039 40.829 40.800 0.113 0.000 0.953 42 D HN 0.262 nan 8.370 nan 0.000 0.478 43 R N -0.590 119.968 120.500 0.097 0.000 2.115 43 R HA -0.039 4.300 4.340 -0.001 0.000 0.230 43 R C 2.514 178.879 176.300 0.108 0.000 1.111 43 R CA 0.933 57.074 56.100 0.068 0.000 0.976 43 R CB -0.424 29.881 30.300 0.007 0.000 0.870 43 R HN 0.290 nan 8.270 nan 0.000 0.445 44 c N -0.240 118.416 118.600 0.094 0.000 2.429 44 c HA -0.143 4.427 4.570 -0.001 0.000 0.277 44 c C 2.869 176.969 174.090 0.016 0.000 1.262 44 c CA 0.293 56.615 56.329 -0.011 0.000 1.733 44 c CB -0.813 41.634 42.510 -0.104 0.000 2.010 44 c HN 0.610 nan 8.230 nan 0.000 0.483 45 c N -0.237 118.484 118.600 0.201 0.000 2.457 45 c HA -0.064 4.505 4.570 -0.001 0.000 0.278 45 c C 2.406 176.608 174.090 0.187 0.000 1.309 45 c CA 0.599 57.085 56.329 0.262 0.000 1.735 45 c CB -1.616 41.145 42.510 0.417 0.000 1.992 45 c HN 0.668 nan 8.230 nan 0.000 0.493 46 F N 2.028 121.950 119.950 -0.046 0.000 2.069 46 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 46 F C 2.227 177.905 175.800 -0.204 0.000 1.113 46 F CA 1.915 59.710 58.000 -0.343 0.000 1.214 46 F CB -0.613 38.021 39.000 -0.610 0.000 0.978 46 F HN 0.039 nan 8.300 nan 0.000 0.474 47 V N 0.450 120.276 119.914 -0.147 0.000 2.407 47 V HA -0.338 3.782 4.120 -0.001 0.000 0.248 47 V C 2.583 178.521 176.094 -0.260 0.000 1.055 47 V CA 2.310 64.472 62.300 -0.230 0.000 1.049 47 V CB -1.129 30.647 31.823 -0.079 0.000 0.662 47 V HN 0.542 nan 8.190 nan 0.000 0.455 48 H N 0.062 118.951 119.070 -0.303 0.000 2.353 48 H HA -0.191 4.364 4.556 -0.001 0.000 0.300 48 H C 2.142 177.177 175.328 -0.488 0.000 1.090 48 H CA 2.000 57.799 56.048 -0.415 0.000 1.327 48 H CB 0.088 29.613 29.762 -0.394 0.000 1.383 48 H HN 0.398 nan 8.280 nan 0.000 0.508 49 D N -0.048 120.154 120.400 -0.330 0.000 2.117 49 D HA -0.129 4.510 4.640 -0.001 0.000 0.197 49 D C 2.510 178.622 176.300 -0.313 0.000 0.987 49 D CA 1.024 54.851 54.000 -0.288 0.000 0.829 49 D CB -0.637 40.093 40.800 -0.116 0.000 0.961 49 D HN 0.364 nan 8.370 nan 0.000 0.460 50 c N -0.033 118.305 118.600 -0.437 0.000 2.440 50 c HA -0.110 4.460 4.570 -0.001 0.000 0.278 50 c C 3.023 176.967 174.090 -0.244 0.000 1.295 50 c CA 0.004 56.108 56.329 -0.375 0.000 1.738 50 c CB -0.955 41.260 42.510 -0.492 0.000 1.987 50 c HN 0.483 nan 8.230 nan 0.000 0.492 51 c N -0.169 118.268 118.600 -0.271 0.000 2.429 51 c HA -0.131 4.438 4.570 -0.001 0.000 0.277 51 c C 2.648 176.689 174.090 -0.082 0.000 1.262 51 c CA 0.999 57.210 56.329 -0.196 0.000 1.733 51 c CB -1.461 40.897 42.510 -0.253 0.000 2.010 51 c HN 0.650 nan 8.230 nan 0.000 0.483 52 Y N 1.158 121.258 120.300 -0.334 0.000 2.242 52 Y HA 0.044 4.592 4.550 -0.002 0.000 0.291 52 Y C 2.707 178.494 175.900 -0.189 0.000 1.137 52 Y CA 1.279 59.212 58.100 -0.278 0.000 1.181 52 Y CB -1.516 36.761 38.460 -0.304 0.000 0.989 52 Y HN 0.419 nan 8.280 nan 0.000 0.527 53 G N -0.061 108.730 108.800 -0.015 0.000 2.479 53 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.220 53 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.220 53 G C 1.489 176.354 174.900 -0.059 0.000 1.115 53 G CA 0.848 45.917 45.100 -0.051 0.000 0.757 53 G HN 0.326 nan 8.290 nan 0.000 0.560 54 N N 0.165 118.826 118.700 -0.065 0.000 2.515 54 N HA 0.047 4.787 4.740 -0.001 0.000 0.185 54 N C 0.642 176.115 175.510 -0.061 0.000 1.109 54 N CA 0.368 53.380 53.050 -0.063 0.000 0.903 54 N CB 0.213 38.659 38.487 -0.069 0.000 0.969 54 N HN 0.304 nan 8.380 nan 0.000 0.450 55 L N 1.993 123.175 121.223 -0.068 0.000 2.825 55 L HA 0.358 4.697 4.340 -0.001 0.000 0.236 55 L C -2.141 174.679 176.870 -0.083 0.000 1.301 55 L CA -1.511 53.280 54.840 -0.081 0.000 0.977 55 L CB 0.741 42.734 42.059 -0.111 0.000 1.300 55 L HN -0.195 nan 8.230 nan 0.000 0.486 68 P HA -0.194 nan 4.420 nan 0.000 0.217 68 P C 0.984 178.171 177.300 -0.188 0.000 1.148 68 P CA 1.285 64.123 63.100 -0.438 0.000 0.828 68 P CB 0.531 31.445 31.700 -1.310 0.000 0.783 69 K N -0.043 120.293 120.400 -0.108 0.000 2.217 69 K HA -0.012 4.307 4.320 -0.001 0.000 0.202 69 K C 2.183 178.804 176.600 0.036 0.000 1.051 69 K CA 1.727 58.032 56.287 0.031 0.000 0.952 69 K CB -0.110 32.426 32.500 0.059 0.000 0.736 69 K HN 0.296 nan 8.250 nan 0.000 0.453 70 S N -0.591 115.110 115.700 0.002 0.000 2.549 70 S HA 0.018 4.487 4.470 -0.001 0.000 0.225 70 S C 0.287 174.888 174.600 0.001 0.000 1.039 70 S CA -0.422 57.783 58.200 0.008 0.000 0.942 70 S CB 0.231 63.434 63.200 0.005 0.000 0.881 70 S HN 0.020 nan 8.310 nan 0.000 0.503 71 D N 2.863 123.261 120.400 -0.004 0.000 2.339 71 D HA 0.222 4.862 4.640 -0.001 0.000 0.256 71 D C -0.228 176.091 176.300 0.031 0.000 1.214 71 D CA -0.018 53.989 54.000 0.011 0.000 0.877 71 D CB 0.560 41.365 40.800 0.007 0.000 1.111 71 D HN 0.243 nan 8.370 nan 0.000 0.478 72 R N 3.176 123.677 120.500 0.002 0.000 2.441 72 R HA 0.309 4.649 4.340 -0.001 0.000 0.284 72 R C -0.391 175.917 176.300 0.015 0.000 1.070 72 R CA -0.496 55.567 56.100 -0.062 0.000 1.047 72 R CB 0.804 31.065 30.300 -0.065 0.000 1.016 72 R HN 0.487 nan 8.270 nan 0.000 0.477 73 Y N -0.943 119.400 120.300 0.071 0.000 2.662 73 Y HA 0.601 5.153 4.550 0.003 0.000 0.335 73 Y C -0.778 175.185 175.900 0.105 0.000 1.066 73 Y CA -1.527 56.618 58.100 0.076 0.000 1.116 73 Y CB 1.040 39.547 38.460 0.080 0.000 1.308 73 Y HN 0.088 nan 8.280 nan 0.000 0.502 74 K N 1.450 122.060 120.400 0.349 0.000 2.259 74 K HA 0.410 4.730 4.320 -0.001 0.000 0.252 74 K C -1.662 175.161 176.600 0.371 0.000 0.936 74 K CA -0.670 55.752 56.287 0.224 0.000 0.810 74 K CB 2.163 34.722 32.500 0.098 0.000 1.143 74 K HN 0.951 nan 8.250 nan 0.000 0.427 75 Y N -0.855 119.562 120.300 0.195 0.000 2.571 75 Y HA 0.608 5.159 4.550 0.002 0.000 0.341 75 Y C -0.893 175.066 175.900 0.099 0.000 1.076 75 Y CA -1.202 56.995 58.100 0.161 0.000 1.029 75 Y CB 1.530 40.127 38.460 0.229 0.000 1.308 75 Y HN 0.569 nan 8.280 nan 0.000 0.461 76 K N 1.506 122.019 120.400 0.188 0.000 2.409 76 K HA 0.722 5.042 4.320 -0.001 0.000 0.252 76 K C -1.238 175.471 176.600 0.183 0.000 1.036 76 K CA -1.362 54.963 56.287 0.063 0.000 0.871 76 K CB 2.117 34.635 32.500 0.029 0.000 1.374 76 K HN 0.639 nan 8.250 nan 0.000 0.459 77 R N 1.049 121.614 120.500 0.107 0.000 2.393 77 R HA 0.337 4.676 4.340 -0.001 0.000 0.315 77 R C -1.100 175.239 176.300 0.064 0.000 0.952 77 R CA -0.841 55.325 56.100 0.109 0.000 0.842 77 R CB 1.799 32.159 30.300 0.100 0.000 1.163 77 R HN 0.436 nan 8.270 nan 0.000 0.450 78 V N 4.649 124.598 119.914 0.059 0.000 2.217 78 V HA 0.084 4.203 4.120 -0.001 0.000 0.264 78 V C -0.317 175.797 176.094 0.033 0.000 1.107 78 V CA -0.780 61.544 62.300 0.039 0.000 0.913 78 V CB -0.056 31.787 31.823 0.034 0.000 1.153 78 V HN 0.791 nan 8.190 nan 0.000 0.469 79 N N 4.184 122.902 118.700 0.030 0.000 2.641 79 N HA -0.192 4.548 4.740 -0.001 0.000 0.267 79 N C 1.125 176.651 175.510 0.027 0.000 1.087 79 N CA 1.583 54.649 53.050 0.025 0.000 0.731 79 N CB -1.003 37.496 38.487 0.019 0.000 0.886 79 N HN 1.118 nan 8.380 nan 0.000 0.547 80 G N -1.279 107.542 108.800 0.035 0.000 2.900 80 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.223 80 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.223 80 G C 0.424 175.349 174.900 0.042 0.000 1.293 80 G CA 0.480 45.601 45.100 0.036 0.000 0.792 80 G HN 1.474 nan 8.290 nan 0.000 0.527 81 A N 1.046 123.887 122.820 0.036 0.000 2.511 81 A HA 0.556 4.875 4.320 -0.001 0.000 0.242 81 A C 0.575 178.193 177.584 0.057 0.000 1.069 81 A CA 0.403 52.460 52.037 0.034 0.000 0.763 81 A CB -0.014 19.001 19.000 0.024 0.000 1.001 81 A HN 0.902 nan 8.150 nan 0.000 0.498 82 I N 2.464 123.061 120.570 0.045 0.000 2.416 82 I HA 0.244 4.413 4.170 -0.001 0.000 0.288 82 I C -0.534 175.624 176.117 0.068 0.000 1.051 82 I CA -0.080 61.263 61.300 0.070 0.000 1.375 82 I CB 1.240 39.219 38.000 -0.035 0.000 1.407 82 I HN 0.277 nan 8.210 nan 0.000 0.516 83 V N 6.257 126.251 119.914 0.133 0.000 2.409 83 V HA 0.197 4.316 4.120 -0.001 0.000 0.290 83 V C -0.176 175.998 176.094 0.134 0.000 1.017 83 V CA -0.726 61.631 62.300 0.095 0.000 0.841 83 V CB 1.375 33.245 31.823 0.079 0.000 1.003 83 V HN 0.813 nan 8.190 nan 0.000 0.426 84 c N 4.670 123.314 118.600 0.073 0.000 2.629 84 c HA 0.265 4.835 4.570 -0.001 0.000 0.410 84 c C 0.973 175.108 174.090 0.075 0.000 1.339 84 c CA -0.404 55.969 56.329 0.074 0.000 1.810 84 c CB -0.923 41.561 42.510 -0.044 0.000 2.549 84 c HN 0.814 nan 8.230 nan 0.000 0.589 85 E N 1.604 121.873 120.200 0.115 0.000 2.318 85 E HA 0.220 4.569 4.350 -0.001 0.000 0.265 85 E C 0.088 176.725 176.600 0.062 0.000 1.069 85 E CA -0.537 55.912 56.400 0.081 0.000 0.893 85 E CB 0.990 30.741 29.700 0.086 0.000 1.076 85 E HN 0.567 nan 8.360 nan 0.000 0.414 89 T N -1.085 113.483 114.554 0.024 0.000 2.766 89 T HA 0.410 4.759 4.350 -0.001 0.000 0.295 89 T C 1.990 176.689 174.700 -0.001 0.000 1.024 89 T CA 1.099 63.204 62.100 0.009 0.000 1.018 89 T CB 1.171 70.044 68.868 0.007 0.000 1.002 89 T HN 1.604 nan 8.240 nan 0.000 0.532 90 S N -0.430 115.263 115.700 -0.011 0.000 2.382 90 S HA -0.146 4.323 4.470 -0.001 0.000 0.228 90 S C 2.195 176.775 174.600 -0.032 0.000 1.027 90 S CA 1.027 59.214 58.200 -0.022 0.000 0.991 90 S CB -1.376 61.810 63.200 -0.024 0.000 0.823 90 S HN 0.794 nan 8.310 nan 0.000 0.469 91 c N 1.927 120.509 118.600 -0.030 0.000 2.432 91 c HA -0.004 4.566 4.570 -0.001 0.000 0.277 91 c C 2.902 176.970 174.090 -0.037 0.000 1.249 91 c CA 1.114 57.417 56.329 -0.043 0.000 1.725 91 c CB -1.367 41.118 42.510 -0.041 0.000 2.028 91 c HN 0.689 nan 8.230 nan 0.000 0.477 92 E N 0.752 120.952 120.200 0.001 0.000 2.085 92 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 92 E C 1.856 178.434 176.600 -0.035 0.000 0.994 92 E CA 1.246 57.674 56.400 0.047 0.000 0.801 92 E CB -0.176 29.586 29.700 0.102 0.000 0.743 92 E HN 0.601 nan 8.360 nan 0.000 0.453 93 N N 0.685 119.359 118.700 -0.043 0.000 2.120 93 N HA -0.135 4.605 4.740 -0.001 0.000 0.188 93 N C 1.704 177.138 175.510 -0.127 0.000 1.024 93 N CA 1.094 54.096 53.050 -0.080 0.000 0.852 93 N CB -0.210 38.249 38.487 -0.047 0.000 1.003 93 N HN 0.150 nan 8.380 nan 0.000 0.424 94 R N 0.403 120.841 120.500 -0.104 0.000 2.090 94 R HA 0.136 4.476 4.340 -0.001 0.000 0.228 94 R C 2.281 178.499 176.300 -0.136 0.000 1.110 94 R CA 0.613 56.648 56.100 -0.109 0.000 0.973 94 R CB -0.221 30.028 30.300 -0.084 0.000 0.869 94 R HN 0.226 nan 8.270 nan 0.000 0.440 95 I N 0.102 120.581 120.570 -0.151 0.000 2.179 95 I HA -0.354 3.815 4.170 -0.001 0.000 0.242 95 I C 2.722 178.668 176.117 -0.284 0.000 1.088 95 I CA 0.956 62.167 61.300 -0.149 0.000 1.357 95 I CB -0.380 37.569 38.000 -0.086 0.000 1.051 95 I HN 0.318 nan 8.210 nan 0.000 0.409 96 c N 1.264 119.494 118.600 -0.616 0.000 2.413 96 c HA -0.165 4.405 4.570 -0.001 0.000 0.276 96 c C 2.831 176.669 174.090 -0.420 0.000 1.248 96 c CA 1.186 56.931 56.329 -0.974 0.000 1.742 96 c CB -0.956 40.938 42.510 -1.027 0.000 2.017 96 c HN 0.444 nan 8.230 nan 0.000 0.481 97 E N -0.108 119.933 120.200 -0.266 0.000 2.110 97 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 97 E C 2.286 178.803 176.600 -0.139 0.000 0.988 97 E CA 1.566 57.865 56.400 -0.167 0.000 0.804 97 E CB -0.749 28.876 29.700 -0.125 0.000 0.745 97 E HN 0.767 nan 8.360 nan 0.000 0.458 98 c N 1.216 119.739 118.600 -0.129 0.000 2.432 98 c HA -0.124 4.446 4.570 -0.001 0.000 0.277 98 c C 2.283 176.334 174.090 -0.064 0.000 1.249 98 c CA 0.668 56.931 56.329 -0.111 0.000 1.725 98 c CB -0.763 41.684 42.510 -0.104 0.000 2.028 98 c HN 0.394 nan 8.230 nan 0.000 0.477 99 D N 0.570 120.928 120.400 -0.071 0.000 2.117 99 D HA -0.127 4.513 4.640 -0.001 0.000 0.198 99 D C 2.148 178.448 176.300 0.000 0.000 0.982 99 D CA 1.046 55.004 54.000 -0.069 0.000 0.828 99 D CB -0.505 40.315 40.800 0.034 0.000 0.967 99 D HN 0.532 nan 8.370 nan 0.000 0.464 100 K N 0.791 121.140 120.400 -0.086 0.000 2.032 100 K HA -0.161 4.159 4.320 -0.001 0.000 0.209 100 K C 2.003 178.540 176.600 -0.105 0.000 1.048 100 K CA 1.523 57.744 56.287 -0.108 0.000 0.927 100 K CB -0.110 32.311 32.500 -0.132 0.000 0.712 100 K HN 0.041 nan 8.250 nan 0.000 0.441 101 A N 1.021 123.775 122.820 -0.110 0.000 1.902 101 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 101 A C 2.355 179.821 177.584 -0.196 0.000 1.181 101 A CA 1.973 53.933 52.037 -0.127 0.000 0.623 101 A CB -0.845 18.087 19.000 -0.114 0.000 0.818 101 A HN 0.535 nan 8.150 nan 0.000 0.443 102 A N -0.162 122.519 122.820 -0.232 0.000 1.902 102 A HA 0.167 4.487 4.320 -0.001 0.000 0.217 102 A C 2.526 179.683 177.584 -0.712 0.000 1.181 102 A CA 2.114 53.836 52.037 -0.525 0.000 0.623 102 A CB -1.075 17.591 19.000 -0.556 0.000 0.818 102 A HN 1.084 nan 8.150 nan 0.000 0.443 103 A N -0.086 122.556 122.820 -0.298 0.000 1.908 103 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 103 A C 2.138 179.638 177.584 -0.140 0.000 1.181 103 A CA 1.640 53.575 52.037 -0.170 0.000 0.627 103 A CB -0.613 18.350 19.000 -0.061 0.000 0.818 103 A HN 0.505 nan 8.150 nan 0.000 0.445 104 I N -1.139 119.347 120.570 -0.139 0.000 2.252 104 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 104 I C 2.673 178.734 176.117 -0.093 0.000 1.102 104 I CA 1.103 62.351 61.300 -0.088 0.000 1.385 104 I CB -0.354 37.600 38.000 -0.077 0.000 1.064 104 I HN 0.558 nan 8.210 nan 0.000 0.414 105 c N 0.852 119.343 118.600 -0.182 0.000 2.429 105 c HA -0.210 4.360 4.570 -0.001 0.000 0.277 105 c C 2.793 176.853 174.090 -0.049 0.000 1.262 105 c CA 0.697 56.933 56.329 -0.155 0.000 1.733 105 c CB -1.063 41.294 42.510 -0.255 0.000 2.010 105 c HN 0.417 nan 8.230 nan 0.000 0.483 106 F N 1.385 121.269 119.950 -0.110 0.000 2.134 106 F HA -0.016 4.509 4.527 -0.002 0.000 0.299 106 F C 2.520 178.294 175.800 -0.043 0.000 1.097 106 F CA 1.814 59.738 58.000 -0.127 0.000 1.264 106 F CB -1.236 37.536 39.000 -0.380 0.000 1.001 106 F HN 0.184 nan 8.300 nan 0.000 0.479 107 R N 0.763 121.343 120.500 0.133 0.000 2.092 107 R HA -0.164 4.175 4.340 -0.001 0.000 0.231 107 R C 2.082 178.422 176.300 0.066 0.000 1.119 107 R CA 1.536 57.682 56.100 0.078 0.000 0.970 107 R CB -0.770 29.552 30.300 0.035 0.000 0.864 107 R HN 0.388 nan 8.270 nan 0.000 0.440 108 Q N -0.468 119.363 119.800 0.052 0.000 2.291 108 Q HA -0.013 4.326 4.340 -0.001 0.000 0.205 108 Q C 0.287 176.326 176.000 0.065 0.000 0.970 108 Q CA 1.266 57.094 55.803 0.042 0.000 0.876 108 Q CB 0.225 28.974 28.738 0.018 0.000 0.935 108 Q HN 0.381 nan 8.270 nan 0.000 0.455 109 N N -0.251 118.510 118.700 0.102 0.000 2.234 109 N HA 0.084 4.824 4.740 -0.001 0.000 0.227 109 N C 0.894 176.499 175.510 0.159 0.000 1.151 109 N CA -0.018 53.105 53.050 0.122 0.000 0.865 109 N CB 0.578 39.143 38.487 0.131 0.000 1.066 109 N HN 0.264 nan 8.380 nan 0.000 0.515 110 L N 0.777 122.087 121.223 0.144 0.000 2.079 110 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 110 L C 1.775 178.729 176.870 0.141 0.000 1.081 110 L CA 1.111 56.036 54.840 0.142 0.000 0.752 110 L CB -0.161 41.942 42.059 0.073 0.000 0.896 110 L HN 0.177 nan 8.230 nan 0.000 0.433 111 N N -0.516 118.248 118.700 0.106 0.000 2.205 111 N HA -0.159 4.581 4.740 -0.001 0.000 0.186 111 N C 1.604 177.186 175.510 0.119 0.000 1.015 111 N CA 2.007 55.113 53.050 0.094 0.000 0.862 111 N CB -0.284 38.244 38.487 0.068 0.000 0.986 111 N HN 0.480 nan 8.380 nan 0.000 0.429 112 T N -3.510 111.129 114.554 0.141 0.000 3.069 112 T HA 0.033 4.383 4.350 -0.001 0.000 0.252 112 T C 0.480 175.303 174.700 0.206 0.000 1.053 112 T CA -0.567 61.622 62.100 0.148 0.000 0.964 112 T CB -0.589 68.351 68.868 0.119 0.000 1.005 112 T HN 0.093 nan 8.240 nan 0.000 0.532 113 Y N 3.027 123.390 120.300 0.105 0.000 2.729 113 Y HA 0.364 4.915 4.550 0.001 0.000 0.331 113 Y C 0.259 176.270 175.900 0.186 0.000 1.208 113 Y CA -0.343 57.833 58.100 0.125 0.000 1.521 113 Y CB 0.233 38.702 38.460 0.014 0.000 1.233 113 Y HN 0.217 nan 8.280 nan 0.000 0.539 114 S N 5.516 121.240 115.700 0.040 0.000 2.519 114 S HA 0.323 4.792 4.470 -0.001 0.000 0.309 114 S C 0.494 175.038 174.600 -0.094 0.000 1.100 114 S CA -0.906 57.320 58.200 0.043 0.000 1.059 114 S CB 0.969 64.185 63.200 0.026 0.000 1.008 114 S HN 0.840 nan 8.310 nan 0.000 0.478 115 K N 2.981 123.388 120.400 0.012 0.000 2.360 115 K HA -0.107 4.212 4.320 -0.001 0.000 0.201 115 K C 1.807 178.324 176.600 -0.138 0.000 1.046 115 K CA 1.277 57.568 56.287 0.006 0.000 0.945 115 K CB -0.067 32.468 32.500 0.058 0.000 0.750 115 K HN 0.721 nan 8.250 nan 0.000 0.464 116 K N -0.301 119.943 120.400 -0.261 0.000 2.504 116 K HA -0.109 4.210 4.320 -0.001 0.000 0.195 116 K C 0.654 176.979 176.600 -0.459 0.000 1.036 116 K CA 1.100 57.176 56.287 -0.353 0.000 0.984 116 K CB 0.064 32.306 32.500 -0.429 0.000 0.788 116 K HN 0.084 nan 8.250 nan 0.000 0.488 117 Y N 0.832 120.887 120.300 -0.409 0.000 2.457 117 Y HA 0.325 4.874 4.550 -0.002 0.000 0.263 117 Y C 0.580 176.125 175.900 -0.592 0.000 1.164 117 Y CA -0.493 57.206 58.100 -0.669 0.000 1.274 117 Y CB 0.119 37.775 38.460 -1.340 0.000 1.097 117 Y HN -0.029 nan 8.280 nan 0.000 0.523 118 M N 0.584 120.038 119.600 -0.244 0.000 2.228 118 M HA 0.080 4.559 4.480 -0.001 0.000 0.351 118 M C 0.459 176.756 176.300 -0.004 0.000 1.233 118 M CA 0.374 55.630 55.300 -0.074 0.000 1.129 118 M CB 0.419 33.020 32.600 0.003 0.000 1.604 118 M HN 0.213 nan 8.290 nan 0.000 0.457 119 L N 2.274 123.515 121.223 0.029 0.000 3.717 119 L HA -0.283 4.056 4.340 -0.001 0.000 0.414 119 L C -0.504 176.388 176.870 0.036 0.000 1.228 119 L CA -0.022 54.830 54.840 0.020 0.000 0.918 119 L CB -2.234 39.823 42.059 -0.004 0.000 1.865 119 L HN 0.622 nan 8.230 nan 0.000 0.922 120 Y N 2.510 122.765 120.300 -0.075 0.000 2.717 120 Y HA 0.207 4.756 4.550 -0.001 0.000 0.330 120 Y C -1.251 174.612 175.900 -0.060 0.000 1.217 120 Y CA -1.571 56.489 58.100 -0.067 0.000 1.506 120 Y CB 0.496 38.922 38.460 -0.057 0.000 1.268 120 Y HN -0.013 nan 8.280 nan 0.000 0.561 121 P HA 0.014 nan 4.420 nan 0.000 0.271 121 P C -0.218 176.956 177.300 -0.211 0.000 1.216 121 P CA -0.231 62.730 63.100 -0.231 0.000 0.776 121 P CB 0.597 32.246 31.700 -0.086 0.000 0.881 125 L N 1.075 121.810 121.223 -0.814 0.000 2.591 125 L HA 0.228 4.567 4.340 -0.001 0.000 0.228 125 L C 0.128 176.928 176.870 -0.117 0.000 1.133 125 L CA 0.219 54.663 54.840 -0.659 0.000 0.880 125 L CB -0.012 41.523 42.059 -0.873 0.000 1.033 125 L HN 0.270 nan 8.230 nan 0.000 0.450 126 c N 2.671 121.257 118.600 -0.023 0.000 2.158 126 c HA 0.266 4.836 4.570 -0.001 0.000 0.350 126 c C 0.587 174.705 174.090 0.047 0.000 1.064 126 c CA -0.867 55.506 56.329 0.072 0.000 1.507 126 c CB -1.380 41.180 42.510 0.084 0.000 1.934 126 c HN 0.247 nan 8.230 nan 0.000 0.479 127 K N 2.324 122.747 120.400 0.039 0.000 2.385 127 K HA 0.914 5.233 4.320 -0.001 0.000 0.248 127 K C -0.166 176.460 176.600 0.044 0.000 0.955 127 K CA -0.389 55.924 56.287 0.042 0.000 0.816 127 K CB 2.319 34.837 32.500 0.030 0.000 1.250 127 K HN 0.706 nan 8.250 nan 0.000 0.434 128 G N 0.378 109.206 108.800 0.047 0.000 2.353 128 G HA2 0.005 3.965 3.960 -0.001 0.000 0.424 128 G HA3 0.005 3.965 3.960 -0.001 0.000 0.424 128 G C -1.865 173.064 174.900 0.049 0.000 1.320 128 G CA -0.780 44.342 45.100 0.037 0.000 0.995 128 G HN 0.470 nan 8.290 nan 0.000 0.580 129 E N -0.171 120.047 120.200 0.030 0.000 2.234 129 E HA 0.692 5.041 4.350 -0.001 0.000 0.266 129 E C -1.248 175.358 176.600 0.011 0.000 0.877 129 E CA -0.688 55.736 56.400 0.039 0.000 0.758 129 E CB 1.680 31.398 29.700 0.030 0.000 1.170 129 E HN 0.619 nan 8.360 nan 0.000 0.415 130 L N 3.969 125.215 121.223 0.038 0.000 2.753 130 L HA 0.326 4.665 4.340 -0.001 0.000 0.259 130 L C -0.469 176.499 176.870 0.162 0.000 0.958 130 L CA -0.286 54.543 54.840 -0.019 0.000 0.955 130 L CB 1.578 43.451 42.059 -0.311 0.000 1.317 130 L HN 0.373 nan 8.230 nan 0.000 0.436 133 c N 0.000 118.679 118.600 0.131 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 133 c CA 0.000 56.342 56.329 0.022 0.000 1.963 133 c CB 0.000 42.426 42.510 -0.140 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568