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 3e1a_1_T DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.007 176.300 -0.488 0.000 1.140 1 M CA 0.000 55.193 55.300 -0.178 0.000 0.988 1 M CB 0.000 32.532 32.600 -0.113 0.000 1.302 2 R N 0.171 120.395 120.500 -0.459 0.000 2.328 2 R HA 0.071 4.411 4.340 0.000 0.000 0.207 2 R C -0.246 175.707 176.300 -0.578 0.000 1.056 2 R CA 1.267 56.999 56.100 -0.613 0.000 1.016 2 R CB -0.820 28.912 30.300 -0.946 0.000 0.872 2 R HN 0.631 nan 8.270 nan 0.000 0.471 3 H N -3.846 115.074 119.070 -0.250 0.000 2.826 3 H HA -0.197 4.359 4.556 0.000 0.000 0.306 3 H C -1.000 174.250 175.328 -0.130 0.000 1.235 3 H CA 0.524 56.476 56.048 -0.160 0.000 1.150 3 H CB -2.881 26.774 29.762 -0.178 0.000 1.409 3 H HN 0.137 nan 8.280 nan 0.000 0.420 4 Y N 0.992 121.329 120.300 0.061 0.000 2.857 4 Y HA -0.051 4.499 4.550 0.000 0.000 0.381 4 Y C 1.197 177.130 175.900 0.055 0.000 1.369 4 Y CA 0.695 58.826 58.100 0.052 0.000 1.801 4 Y CB -0.084 38.401 38.460 0.042 0.000 1.271 4 Y HN 0.464 nan 8.280 nan 0.000 0.493 5 E N 4.749 125.051 120.200 0.169 0.000 1.881 5 E HA 0.143 4.493 4.350 0.000 0.000 0.264 5 E C -0.653 175.999 176.600 0.087 0.000 1.243 5 E CA -0.146 56.317 56.400 0.105 0.000 0.965 5 E CB -0.162 29.582 29.700 0.074 0.000 1.055 5 E HN 0.628 nan 8.360 nan 0.000 0.412 6 I N 5.055 125.662 120.570 0.061 0.000 2.354 6 I HA 0.234 4.404 4.170 0.000 0.000 0.286 6 I C -1.130 174.938 176.117 -0.081 0.000 1.007 6 I CA -0.914 60.390 61.300 0.006 0.000 1.167 6 I CB 0.989 39.008 38.000 0.031 0.000 1.320 6 I HN 0.157 nan 8.210 nan 0.000 0.458 7 V N 8.792 128.630 119.914 -0.127 0.000 2.383 7 V HA 0.341 4.461 4.120 0.000 0.000 0.275 7 V C -0.279 175.702 176.094 -0.189 0.000 1.036 7 V CA -0.391 61.776 62.300 -0.221 0.000 0.889 7 V CB 0.856 32.596 31.823 -0.137 0.000 0.985 7 V HN 0.581 nan 8.190 nan 0.000 0.459 8 F N 3.508 123.183 119.950 -0.458 0.000 2.532 8 F HA 0.844 5.371 4.527 0.000 0.000 0.321 8 F C -0.592 174.993 175.800 -0.358 0.000 1.089 8 F CA -1.397 56.267 58.000 -0.560 0.000 0.926 8 F CB 1.698 40.068 39.000 -1.051 0.000 1.168 8 F HN 0.281 nan 8.300 nan 0.000 0.459 9 M N 5.501 125.061 119.600 -0.067 0.000 2.078 9 M HA 0.446 4.926 4.480 0.000 0.000 0.320 9 M C -1.055 175.276 176.300 0.052 0.000 0.969 9 M CA -0.840 54.359 55.300 -0.168 0.000 0.929 9 M CB 1.782 34.178 32.600 -0.339 0.000 1.504 9 M HN 0.711 nan 8.290 nan 0.000 0.419 10 V N 3.370 123.373 119.914 0.148 0.000 2.966 10 V HA 0.357 4.477 4.120 0.000 0.000 0.317 10 V C 0.289 176.522 176.094 0.232 0.000 1.070 10 V CA -0.491 61.963 62.300 0.256 0.000 1.008 10 V CB 1.620 33.650 31.823 0.345 0.000 1.070 10 V HN 0.699 nan 8.190 nan 0.000 0.457 11 H N 5.202 124.333 119.070 0.100 0.000 3.173 11 H HA -0.026 4.530 4.556 0.000 0.000 0.311 11 H C -1.495 173.887 175.328 0.091 0.000 0.972 11 H CA 0.027 56.119 56.048 0.074 0.000 1.384 11 H CB 1.131 30.930 29.762 0.063 0.000 1.349 11 H HN 0.553 nan 8.280 nan 0.000 0.582 12 P HA -0.124 nan 4.420 nan 0.000 0.216 12 P C 0.485 177.846 177.300 0.102 0.000 1.153 12 P CA 1.170 64.308 63.100 0.064 0.000 0.844 12 P CB 0.442 32.112 31.700 -0.050 0.000 0.787 13 D N -0.641 119.798 120.400 0.065 0.000 2.360 13 D HA -0.022 4.618 4.640 0.000 0.000 0.210 13 D C 1.338 177.666 176.300 0.046 0.000 1.047 13 D CA 0.366 54.397 54.000 0.053 0.000 0.854 13 D CB -0.360 40.460 40.800 0.033 0.000 0.936 13 D HN 0.449 nan 8.370 nan 0.000 0.514 14 Q N 0.415 120.245 119.800 0.050 0.000 2.380 14 Q HA 0.214 4.554 4.340 0.000 0.000 0.254 14 Q C 0.937 176.903 176.000 -0.057 0.000 0.927 14 Q CA 0.003 55.816 55.803 0.017 0.000 0.950 14 Q CB 0.229 28.997 28.738 0.050 0.000 1.206 14 Q HN -0.259 nan 8.270 nan 0.000 0.414 15 S N 1.711 117.374 115.700 -0.061 0.000 2.444 15 S HA -0.201 4.269 4.470 0.000 0.000 0.244 15 S C 1.715 176.283 174.600 -0.053 0.000 1.025 15 S CA 1.821 59.975 58.200 -0.077 0.000 0.995 15 S CB -0.010 63.190 63.200 0.000 0.000 0.781 15 S HN 0.830 nan 8.310 nan 0.000 0.496 16 E N -0.185 119.999 120.200 -0.028 0.000 2.307 16 E HA 0.032 4.382 4.350 0.000 0.000 0.195 16 E C 1.853 178.445 176.600 -0.012 0.000 0.975 16 E CA 0.339 56.732 56.400 -0.012 0.000 0.878 16 E CB -0.508 29.192 29.700 -0.001 0.000 0.845 16 E HN 0.341 nan 8.360 nan 0.000 0.488 17 Q N 1.430 121.220 119.800 -0.015 0.000 2.096 17 Q HA -0.034 4.306 4.340 0.000 0.000 0.197 17 Q C 2.416 178.419 176.000 0.005 0.000 0.964 17 Q CA 1.821 57.622 55.803 -0.003 0.000 0.838 17 Q CB 0.005 28.747 28.738 0.006 0.000 0.906 17 Q HN 0.322 nan 8.270 nan 0.000 0.444 18 V N -1.613 118.282 119.914 -0.031 0.000 2.515 18 V HA -0.045 4.075 4.120 0.000 0.000 0.250 18 V C -0.878 175.235 176.094 0.032 0.000 1.058 18 V CA 0.907 63.200 62.300 -0.012 0.000 1.064 18 V CB -2.109 29.592 31.823 -0.203 0.000 0.675 18 V HN 0.123 nan 8.190 nan 0.000 0.461 19 P HA -0.020 nan 4.420 nan 0.000 0.215 19 P C 1.882 179.216 177.300 0.056 0.000 1.153 19 P CA 2.213 65.337 63.100 0.039 0.000 0.853 19 P CB -0.521 31.193 31.700 0.024 0.000 0.788 20 G N -1.020 107.804 108.800 0.040 0.000 2.430 20 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 20 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 20 G C 1.488 176.413 174.900 0.042 0.000 1.146 20 G CA 0.367 45.486 45.100 0.031 0.000 0.793 20 G HN 0.202 nan 8.290 nan 0.000 0.537 21 M N 0.247 119.893 119.600 0.076 0.000 2.254 21 M HA 0.104 4.584 4.480 0.000 0.000 0.265 21 M C 2.364 178.819 176.300 0.258 0.000 1.066 21 M CA 0.969 56.333 55.300 0.106 0.000 1.123 21 M CB -0.184 32.514 32.600 0.163 0.000 1.388 21 M HN 0.189 nan 8.290 nan 0.000 0.425 22 I N 0.376 121.145 120.570 0.331 0.000 2.163 22 I HA -0.336 3.834 4.170 0.000 0.000 0.243 22 I C 1.906 178.159 176.117 0.225 0.000 1.085 22 I CA 1.689 63.214 61.300 0.375 0.000 1.347 22 I CB -0.776 37.379 38.000 0.258 0.000 1.044 22 I HN 0.374 nan 8.210 nan 0.000 0.408 23 E N 0.325 120.598 120.200 0.121 0.000 2.171 23 E HA -0.260 4.090 4.350 0.000 0.000 0.197 23 E C 2.156 178.758 176.600 0.004 0.000 0.997 23 E CA 0.958 57.393 56.400 0.058 0.000 0.810 23 E CB -0.161 29.558 29.700 0.032 0.000 0.738 23 E HN 0.354 nan 8.360 nan 0.000 0.467 24 R N -0.757 119.710 120.500 -0.054 0.000 2.310 24 R HA 0.003 4.343 4.340 0.000 0.000 0.202 24 R C 0.881 176.922 176.300 -0.431 0.000 0.933 24 R CA 0.335 56.303 56.100 -0.220 0.000 1.054 24 R CB 0.297 30.443 30.300 -0.257 0.000 0.985 24 R HN 0.230 nan 8.270 nan 0.000 0.489 25 Y N -2.499 117.765 120.300 -0.059 0.000 2.464 25 Y HA 0.047 4.597 4.550 0.000 0.000 0.288 25 Y C 2.380 178.258 175.900 -0.036 0.000 1.133 25 Y CA 0.710 58.740 58.100 -0.117 0.000 1.223 25 Y CB 0.042 38.436 38.460 -0.110 0.000 1.187 25 Y HN -0.038 nan 8.280 nan 0.000 0.539 26 T N 0.127 114.786 114.554 0.175 0.000 2.881 26 T HA -0.197 4.153 4.350 0.000 0.000 0.270 26 T C 2.074 176.806 174.700 0.052 0.000 1.068 26 T CA 1.179 63.349 62.100 0.117 0.000 1.131 26 T CB -0.387 68.548 68.868 0.112 0.000 0.871 26 T HN 0.422 nan 8.240 nan 0.000 0.479 27 A N 0.972 123.800 122.820 0.014 0.000 1.940 27 A HA 0.105 4.425 4.320 0.000 0.000 0.219 27 A C 2.695 180.264 177.584 -0.024 0.000 1.176 27 A CA 2.034 54.061 52.037 -0.016 0.000 0.631 27 A CB -1.212 17.759 19.000 -0.048 0.000 0.814 27 A HN 0.621 nan 8.150 nan 0.000 0.446 28 A N 0.017 122.817 122.820 -0.035 0.000 1.908 28 A HA -0.105 4.215 4.320 0.000 0.000 0.218 28 A C 1.991 179.575 177.584 -0.000 0.000 1.181 28 A CA 1.758 53.777 52.037 -0.031 0.000 0.627 28 A CB -0.480 18.491 19.000 -0.048 0.000 0.818 28 A HN 0.434 nan 8.150 nan 0.000 0.445 29 I N -0.568 120.018 120.570 0.027 0.000 2.202 29 I HA -0.149 4.021 4.170 0.000 0.000 0.242 29 I C 2.691 178.828 176.117 0.034 0.000 1.091 29 I CA 2.099 63.427 61.300 0.045 0.000 1.368 29 I CB -1.918 36.129 38.000 0.077 0.000 1.058 29 I HN 0.408 nan 8.210 nan 0.000 0.410 30 T N 0.843 115.413 114.554 0.028 0.000 2.788 30 T HA -0.116 4.234 4.350 0.000 0.000 0.268 30 T C 2.032 176.738 174.700 0.009 0.000 1.044 30 T CA 1.762 63.873 62.100 0.018 0.000 1.139 30 T CB -0.653 68.224 68.868 0.015 0.000 0.867 30 T HN 0.442 nan 8.240 nan 0.000 0.454 31 G N 0.869 109.671 108.800 0.003 0.000 2.513 31 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 31 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 31 G C 1.879 176.780 174.900 0.001 0.000 1.160 31 G CA 1.120 46.218 45.100 -0.003 0.000 0.767 31 G HN 0.743 nan 8.290 nan 0.000 0.571 32 A N -0.761 122.063 122.820 0.007 0.000 2.186 32 A HA 0.093 4.413 4.320 0.000 0.000 0.219 32 A C 1.626 179.218 177.584 0.014 0.000 1.159 32 A CA 1.954 53.999 52.037 0.012 0.000 0.680 32 A CB -0.273 18.740 19.000 0.022 0.000 0.787 32 A HN 0.411 nan 8.150 nan 0.000 0.467 33 E N -2.284 117.924 120.200 0.013 0.000 3.680 33 E HA -0.196 4.154 4.350 0.000 0.000 0.309 33 E C 0.739 177.349 176.600 0.017 0.000 0.793 33 E CA 0.892 57.300 56.400 0.012 0.000 1.083 33 E CB -1.854 27.852 29.700 0.010 0.000 1.548 33 E HN 0.766 nan 8.360 nan 0.000 0.456 34 G N 0.374 109.190 108.800 0.027 0.000 2.634 34 G HA2 0.403 4.363 3.960 0.000 0.000 0.255 34 G HA3 0.403 4.363 3.960 0.000 0.000 0.255 34 G C -0.158 174.766 174.900 0.040 0.000 1.205 34 G CA -0.066 45.057 45.100 0.039 0.000 0.884 34 G HN 0.015 nan 8.290 nan 0.000 0.549 35 K N -0.680 119.749 120.400 0.048 0.000 2.527 35 K HA 0.361 4.681 4.320 0.000 0.000 0.260 35 K C -1.576 175.048 176.600 0.041 0.000 0.937 35 K CA -0.857 55.440 56.287 0.017 0.000 0.826 35 K CB 2.460 34.938 32.500 -0.038 0.000 1.359 35 K HN 0.207 nan 8.250 nan 0.000 0.434 36 I N 3.244 123.826 120.570 0.020 0.000 2.306 36 I HA 0.144 4.314 4.170 0.000 0.000 0.288 36 I C 1.400 177.539 176.117 0.036 0.000 1.036 36 I CA -0.154 61.190 61.300 0.072 0.000 1.221 36 I CB 0.338 38.383 38.000 0.075 0.000 1.385 36 I HN 0.617 nan 8.210 nan 0.000 0.472 37 H N 5.692 124.808 119.070 0.077 0.000 2.276 37 H HA 0.038 4.595 4.556 0.000 0.000 0.301 37 H C 0.676 176.037 175.328 0.055 0.000 1.073 37 H CA 1.195 57.283 56.048 0.068 0.000 1.311 37 H CB 0.313 30.124 29.762 0.081 0.000 1.379 37 H HN 0.503 nan 8.280 nan 0.000 0.494 38 R N 0.093 120.707 120.500 0.191 0.000 2.807 38 R HA 0.551 4.891 4.340 0.000 0.000 0.276 38 R C -1.710 174.637 176.300 0.077 0.000 0.979 38 R CA -0.968 55.199 56.100 0.110 0.000 0.928 38 R CB 1.932 32.292 30.300 0.100 0.000 1.191 38 R HN 0.055 nan 8.270 nan 0.000 0.471 39 L N 0.679 121.931 121.223 0.048 0.000 2.620 39 L HA 0.405 4.745 4.340 0.000 0.000 0.261 39 L C -1.619 175.247 176.870 -0.006 0.000 0.978 39 L CA -0.056 54.794 54.840 0.016 0.000 0.897 39 L CB 2.103 44.193 42.059 0.052 0.000 1.207 39 L HN 0.844 nan 8.230 nan 0.000 0.425 40 E N 3.263 123.413 120.200 -0.084 0.000 2.155 40 E HA 0.207 4.558 4.350 0.000 0.000 0.264 40 E C -1.187 175.328 176.600 -0.141 0.000 0.886 40 E CA -0.661 55.697 56.400 -0.069 0.000 0.752 40 E CB 1.630 31.301 29.700 -0.048 0.000 1.133 40 E HN 0.467 nan 8.360 nan 0.000 0.414 41 D N 3.413 123.811 120.400 -0.003 0.000 2.357 41 D HA -0.061 4.579 4.640 0.000 0.000 0.265 41 D C -0.052 176.323 176.300 0.126 0.000 1.334 41 D CA -0.030 53.998 54.000 0.046 0.000 0.984 41 D CB 0.235 41.108 40.800 0.121 0.000 1.077 41 D HN 0.542 nan 8.370 nan 0.000 0.514 42 W N 3.639 124.851 121.300 -0.147 0.000 2.937 42 W HA 0.173 4.833 4.660 0.000 0.000 0.245 42 W C 1.619 178.019 176.519 -0.199 0.000 1.306 42 W CA 0.502 57.748 57.345 -0.165 0.000 1.470 42 W CB -0.748 28.612 29.460 -0.167 0.000 1.132 42 W HN 0.614 nan 8.180 nan 0.000 0.675 43 G N 0.451 109.183 108.800 -0.113 0.000 2.750 43 G HA2 -0.358 3.602 3.960 0.000 0.000 0.228 43 G HA3 -0.358 3.602 3.960 0.000 0.000 0.228 43 G C 0.601 175.424 174.900 -0.128 0.000 1.367 43 G CA -0.101 44.898 45.100 -0.169 0.000 0.871 43 G HN 0.207 nan 8.290 nan 0.000 0.560 44 R N 0.390 120.901 120.500 0.019 0.000 2.514 44 R HA 0.041 4.381 4.340 0.000 0.000 0.216 44 R C 1.585 177.926 176.300 0.070 0.000 1.295 44 R CA 0.299 56.442 56.100 0.072 0.000 1.246 44 R CB -0.333 30.013 30.300 0.076 0.000 1.057 44 R HN 0.487 nan 8.270 nan 0.000 0.490 45 R N 1.399 121.954 120.500 0.092 0.000 2.678 45 R HA -0.133 4.207 4.340 0.000 0.000 0.264 45 R C 0.172 176.553 176.300 0.134 0.000 0.995 45 R CA 0.365 56.495 56.100 0.050 0.000 1.098 45 R CB 0.509 30.745 30.300 -0.106 0.000 0.949 45 R HN 0.232 nan 8.270 nan 0.000 0.422 46 Q N 2.598 122.443 119.800 0.076 0.000 2.500 46 Q HA 0.344 4.684 4.340 0.000 0.000 0.215 46 Q C -0.889 175.194 176.000 0.138 0.000 1.062 46 Q CA -0.063 55.808 55.803 0.114 0.000 0.996 46 Q CB 0.521 29.311 28.738 0.088 0.000 1.239 46 Q HN 0.476 nan 8.270 nan 0.000 0.578 47 L N 0.356 121.650 121.223 0.118 0.000 2.346 47 L HA 0.623 4.963 4.340 0.000 0.000 0.274 47 L C 0.733 177.589 176.870 -0.023 0.000 1.007 47 L CA -0.785 54.113 54.840 0.097 0.000 0.818 47 L CB 1.819 43.943 42.059 0.109 0.000 1.284 47 L HN 0.961 nan 8.230 nan 0.000 0.424 48 A N 2.218 124.961 122.820 -0.129 0.000 1.940 48 A HA -0.076 4.244 4.320 0.000 0.000 0.219 48 A C 0.231 177.373 177.584 -0.735 0.000 1.176 48 A CA 1.613 53.370 52.037 -0.467 0.000 0.631 48 A CB -0.317 18.336 19.000 -0.578 0.000 0.814 48 A HN 0.588 nan 8.150 nan 0.000 0.446 49 Y N -2.073 118.258 120.300 0.052 0.000 2.605 49 Y HA 0.488 5.039 4.550 0.000 0.000 0.343 49 Y C -2.450 173.477 175.900 0.045 0.000 1.036 49 Y CA -3.054 55.070 58.100 0.040 0.000 1.065 49 Y CB 0.940 39.421 38.460 0.035 0.000 1.288 49 Y HN -0.092 nan 8.280 nan 0.000 0.481 50 P HA 0.187 nan 4.420 nan 0.000 0.244 50 P C -0.790 176.578 177.300 0.113 0.000 1.769 50 P CA 0.287 63.462 63.100 0.125 0.000 1.102 50 P CB -0.629 31.126 31.700 0.092 0.000 1.937 51 I N -1.201 119.435 120.570 0.111 0.000 2.354 51 I HA 0.392 4.562 4.170 0.000 0.000 0.292 51 I C -0.253 175.896 176.117 0.053 0.000 0.989 51 I CA -0.971 60.377 61.300 0.081 0.000 1.188 51 I CB 0.808 38.861 38.000 0.089 0.000 1.342 51 I HN -0.027 nan 8.210 nan 0.000 0.457 52 N N 4.229 122.958 118.700 0.050 0.000 2.714 52 N HA -0.246 4.494 4.740 0.000 0.000 0.250 52 N C 0.361 175.880 175.510 0.015 0.000 1.117 52 N CA 1.224 54.299 53.050 0.041 0.000 0.719 52 N CB -1.055 37.467 38.487 0.058 0.000 1.081 52 N HN 0.907 nan 8.380 nan 0.000 0.557 53 K N -2.816 117.606 120.400 0.037 0.000 3.518 53 K HA -0.266 4.054 4.320 0.000 0.000 0.287 53 K C 0.359 176.995 176.600 0.061 0.000 0.935 53 K CA 1.886 58.204 56.287 0.051 0.000 1.201 53 K CB -1.210 31.317 32.500 0.046 0.000 1.453 53 K HN 0.403 nan 8.250 nan 0.000 0.443 54 L N 2.597 123.816 121.223 -0.007 0.000 2.718 54 L HA 0.064 4.404 4.340 0.000 0.000 0.242 54 L C 1.311 178.113 176.870 -0.113 0.000 1.203 54 L CA 0.650 55.458 54.840 -0.053 0.000 1.011 54 L CB -0.920 41.042 42.059 -0.162 0.000 1.250 54 L HN 0.333 nan 8.230 nan 0.000 0.437 55 H N -1.759 117.305 119.070 -0.010 0.000 3.427 55 H HA -0.287 4.269 4.556 0.000 0.000 0.265 55 H C -0.268 175.071 175.328 0.019 0.000 1.033 55 H CA 1.244 57.296 56.048 0.008 0.000 1.207 55 H CB -1.232 28.535 29.762 0.009 0.000 1.286 55 H HN 0.482 nan 8.280 nan 0.000 0.320 56 K N 0.267 120.630 120.400 -0.062 0.000 2.395 56 K HA 0.928 5.248 4.320 0.000 0.000 0.245 56 K C -0.499 176.085 176.600 -0.027 0.000 1.017 56 K CA -0.300 55.972 56.287 -0.024 0.000 0.852 56 K CB 2.596 35.033 32.500 -0.106 0.000 1.311 56 K HN 0.308 nan 8.250 nan 0.000 0.452 57 A N 0.153 122.985 122.820 0.019 0.000 2.485 57 A HA 0.407 4.727 4.320 0.000 0.000 0.292 57 A C -1.588 176.026 177.584 0.049 0.000 1.147 57 A CA -0.538 51.463 52.037 -0.060 0.000 0.750 57 A CB 1.122 19.908 19.000 -0.357 0.000 1.331 57 A HN 0.767 nan 8.150 nan 0.000 0.419 58 H N 1.126 120.200 119.070 0.007 0.000 2.908 58 H HA 0.324 4.880 4.556 0.000 0.000 0.269 58 H C -1.272 174.056 175.328 -0.000 0.000 1.303 58 H CA 0.187 56.272 56.048 0.061 0.000 1.341 58 H CB -0.289 29.510 29.762 0.062 0.000 1.519 58 H HN 0.504 nan 8.280 nan 0.000 0.505 59 Y N 3.149 123.292 120.300 -0.262 0.000 2.442 59 Y HA 0.142 4.692 4.550 0.000 0.000 0.330 59 Y C 0.323 175.961 175.900 -0.436 0.000 1.129 59 Y CA 0.061 58.039 58.100 -0.204 0.000 1.365 59 Y CB 0.927 39.461 38.460 0.124 0.000 1.233 59 Y HN 0.240 nan 8.280 nan 0.000 0.529 60 V N 5.519 125.082 119.914 -0.586 0.000 2.638 60 V HA 0.398 4.518 4.120 0.000 0.000 0.306 60 V C -0.985 174.536 176.094 -0.955 0.000 1.052 60 V CA -0.894 60.886 62.300 -0.866 0.000 0.885 60 V CB 1.873 32.927 31.823 -1.283 0.000 0.999 60 V HN 0.517 nan 8.190 nan 0.000 0.424 61 L N 6.470 127.155 121.223 -0.896 0.000 2.346 61 L HA 0.917 5.257 4.340 0.000 0.000 0.274 61 L C -0.464 176.211 176.870 -0.324 0.000 1.007 61 L CA -0.234 54.189 54.840 -0.696 0.000 0.818 61 L CB 1.775 43.201 42.059 -1.055 0.000 1.284 61 L HN 0.835 nan 8.230 nan 0.000 0.424 62 M N 2.101 121.622 119.600 -0.132 0.000 2.593 62 M HA 0.596 5.077 4.480 0.000 0.000 0.290 62 M C -1.451 174.886 176.300 0.062 0.000 1.244 62 M CA -0.683 54.618 55.300 0.003 0.000 0.857 62 M CB 2.063 34.713 32.600 0.083 0.000 1.738 62 M HN 0.480 nan 8.290 nan 0.000 0.461 63 N N 1.560 120.327 118.700 0.111 0.000 2.800 63 N HA 0.445 5.185 4.740 0.000 0.000 0.240 63 N C -1.129 174.521 175.510 0.233 0.000 1.096 63 N CA -0.471 52.667 53.050 0.146 0.000 0.877 63 N CB 1.567 40.118 38.487 0.108 0.000 1.138 63 N HN 0.596 nan 8.380 nan 0.000 0.509 64 V N -0.993 119.061 119.914 0.233 0.000 2.406 64 V HA 0.362 4.482 4.120 0.000 0.000 0.272 64 V C 0.728 176.957 176.094 0.226 0.000 1.043 64 V CA -0.714 61.735 62.300 0.249 0.000 0.915 64 V CB 1.511 33.462 31.823 0.214 0.000 0.988 64 V HN 0.540 nan 8.190 nan 0.000 0.466 65 E N 3.444 123.792 120.200 0.246 0.000 2.323 65 E HA 0.451 4.801 4.350 0.000 0.000 0.313 65 E C 0.219 176.846 176.600 0.045 0.000 1.236 65 E CA 0.113 56.561 56.400 0.081 0.000 1.333 65 E CB -0.231 29.596 29.700 0.210 0.000 1.138 65 E HN 1.020 nan 8.360 nan 0.000 0.492 66 A N 3.482 126.362 122.820 0.099 0.000 2.454 66 A HA 0.662 4.982 4.320 0.000 0.000 0.302 66 A C -2.675 175.032 177.584 0.206 0.000 1.079 66 A CA -1.509 50.614 52.037 0.143 0.000 0.731 66 A CB 1.678 20.778 19.000 0.166 0.000 1.299 66 A HN 0.256 nan 8.150 nan 0.000 0.413 67 P HA 0.182 nan 4.420 nan 0.000 0.281 67 P C 0.139 177.546 177.300 0.178 0.000 1.281 67 P CA -0.262 62.920 63.100 0.137 0.000 0.811 67 P CB 0.842 32.580 31.700 0.064 0.000 1.154 68 Q N 0.636 120.531 119.800 0.158 0.000 2.291 68 Q HA -0.166 4.174 4.340 0.000 0.000 0.205 68 Q C 1.174 177.187 176.000 0.021 0.000 0.970 68 Q CA 1.803 57.675 55.803 0.115 0.000 0.876 68 Q CB -0.878 27.925 28.738 0.110 0.000 0.935 68 Q HN 0.528 nan 8.270 nan 0.000 0.455 69 E N 1.264 121.476 120.200 0.020 0.000 2.265 69 E HA -0.117 4.233 4.350 0.000 0.000 0.196 69 E C 2.094 178.678 176.600 -0.027 0.000 0.996 69 E CA 1.520 57.917 56.400 -0.004 0.000 0.832 69 E CB -0.133 29.569 29.700 0.002 0.000 0.756 69 E HN 0.456 nan 8.360 nan 0.000 0.491 70 V N -0.706 119.187 119.914 -0.036 0.000 3.052 70 V HA -0.041 4.079 4.120 0.000 0.000 0.254 70 V C 2.157 178.183 176.094 -0.113 0.000 1.100 70 V CA 0.728 62.990 62.300 -0.063 0.000 1.112 70 V CB -0.553 31.244 31.823 -0.043 0.000 0.738 70 V HN 0.256 nan 8.190 nan 0.000 0.469 71 I N 0.424 120.891 120.570 -0.171 0.000 2.480 71 I HA 0.038 4.208 4.170 0.000 0.000 0.251 71 I C 1.736 177.759 176.117 -0.155 0.000 1.124 71 I CA 1.705 62.855 61.300 -0.250 0.000 1.444 71 I CB -0.994 36.712 38.000 -0.490 0.000 1.098 71 I HN 0.167 nan 8.210 nan 0.000 0.428 72 D N 1.378 121.706 120.400 -0.121 0.000 2.309 72 D HA -0.146 4.494 4.640 0.000 0.000 0.212 72 D C 1.855 178.084 176.300 -0.119 0.000 0.968 72 D CA 1.171 55.109 54.000 -0.103 0.000 0.882 72 D CB -0.241 40.511 40.800 -0.080 0.000 0.918 72 D HN 0.594 nan 8.370 nan 0.000 0.503 73 E N -0.222 119.910 120.200 -0.114 0.000 2.122 73 E HA -0.027 4.323 4.350 0.000 0.000 0.190 73 E C 1.728 178.233 176.600 -0.159 0.000 0.977 73 E CA 0.141 56.466 56.400 -0.126 0.000 0.820 73 E CB 0.066 29.706 29.700 -0.100 0.000 0.770 73 E HN 0.158 nan 8.360 nan 0.000 0.462 74 L N 1.456 122.593 121.223 -0.144 0.000 1.976 74 L HA -0.221 4.119 4.340 0.000 0.000 0.209 74 L C 2.498 179.323 176.870 -0.076 0.000 1.071 74 L CA 1.773 56.506 54.840 -0.179 0.000 0.746 74 L CB -0.531 41.512 42.059 -0.028 0.000 0.890 74 L HN 0.046 nan 8.230 nan 0.000 0.432 75 E N -0.579 119.640 120.200 0.033 0.000 2.086 75 E HA -0.263 4.087 4.350 0.000 0.000 0.205 75 E C 2.024 178.585 176.600 -0.066 0.000 1.027 75 E CA 2.527 58.952 56.400 0.042 0.000 0.830 75 E CB -0.599 29.079 29.700 -0.037 0.000 0.751 75 E HN 0.470 nan 8.360 nan 0.000 0.456 76 T N -0.521 113.907 114.554 -0.211 0.000 2.607 76 T HA -0.221 4.129 4.350 0.000 0.000 0.267 76 T C 1.867 176.380 174.700 -0.312 0.000 1.049 76 T CA 2.727 64.570 62.100 -0.429 0.000 1.162 76 T CB -0.964 67.634 68.868 -0.450 0.000 0.863 76 T HN 0.553 nan 8.240 nan 0.000 0.424 77 T N -0.538 113.887 114.554 -0.215 0.000 3.113 77 T HA 0.151 4.501 4.350 0.000 0.000 0.256 77 T C 1.485 176.116 174.700 -0.115 0.000 1.131 77 T CA 0.169 62.173 62.100 -0.159 0.000 1.074 77 T CB -0.449 68.270 68.868 -0.249 0.000 0.944 77 T HN 0.209 nan 8.240 nan 0.000 0.516 78 F N 1.674 121.644 119.950 0.034 0.000 2.118 78 F HA 0.333 4.860 4.527 0.000 0.000 0.293 78 F C 2.790 178.591 175.800 0.002 0.000 1.102 78 F CA 0.237 58.214 58.000 -0.038 0.000 1.247 78 F CB -0.523 38.348 39.000 -0.216 0.000 1.017 78 F HN 0.025 nan 8.300 nan 0.000 0.475 79 R N -0.299 120.291 120.500 0.150 0.000 2.080 79 R HA -0.177 4.163 4.340 0.000 0.000 0.236 79 R C 2.212 178.647 176.300 0.225 0.000 1.137 79 R CA 1.719 57.881 56.100 0.103 0.000 0.943 79 R CB -0.507 29.784 30.300 -0.015 0.000 0.846 79 R HN 0.122 nan 8.270 nan 0.000 0.431 80 F N 1.034 121.001 119.950 0.027 0.000 2.307 80 F HA -0.094 4.433 4.527 0.000 0.000 0.301 80 F C 1.004 176.807 175.800 0.005 0.000 1.076 80 F CA 0.360 58.363 58.000 0.004 0.000 1.383 80 F CB -1.114 37.875 39.000 -0.019 0.000 1.055 80 F HN 0.027 nan 8.300 nan 0.000 0.526 81 N N 1.423 120.245 118.700 0.203 0.000 2.402 81 N HA -0.027 4.713 4.740 0.000 0.000 0.259 81 N C 0.244 175.815 175.510 0.102 0.000 1.167 81 N CA 0.127 53.254 53.050 0.128 0.000 0.949 81 N CB 0.111 38.689 38.487 0.152 0.000 1.212 81 N HN 0.063 nan 8.380 nan 0.000 0.493 82 D N 2.149 122.576 120.400 0.046 0.000 2.411 82 D HA -0.104 4.536 4.640 0.000 0.000 0.226 82 D C 1.000 177.256 176.300 -0.073 0.000 0.988 82 D CA 0.847 54.851 54.000 0.006 0.000 0.938 82 D CB 0.226 41.011 40.800 -0.025 0.000 0.883 82 D HN 0.623 nan 8.370 nan 0.000 0.525 83 A N -0.103 122.674 122.820 -0.072 0.000 2.308 83 A HA 0.191 4.511 4.320 0.000 0.000 0.217 83 A C 0.548 178.224 177.584 0.154 0.000 1.216 83 A CA -0.131 51.820 52.037 -0.144 0.000 0.864 83 A CB 0.551 19.485 19.000 -0.110 0.000 0.902 83 A HN 0.066 nan 8.150 nan 0.000 0.499 84 V N 1.700 121.715 119.914 0.168 0.000 2.277 84 V HA 0.163 4.283 4.120 0.000 0.000 0.269 84 V C 1.296 177.474 176.094 0.140 0.000 1.036 84 V CA -0.377 62.033 62.300 0.185 0.000 0.821 84 V CB 0.154 32.102 31.823 0.209 0.000 1.052 84 V HN 0.517 nan 8.190 nan 0.000 0.462 85 I N 2.357 123.006 120.570 0.132 0.000 2.091 85 I HA -0.229 3.941 4.170 0.000 0.000 0.240 85 I C 1.378 177.518 176.117 0.038 0.000 1.046 85 I CA 1.893 63.237 61.300 0.073 0.000 1.306 85 I CB -0.042 37.968 38.000 0.017 0.000 1.018 85 I HN 0.555 nan 8.210 nan 0.000 0.404 86 R N -1.095 119.406 120.500 0.001 0.000 2.690 86 R HA 0.492 4.832 4.340 0.000 0.000 0.269 86 R C -1.842 174.413 176.300 -0.076 0.000 1.037 86 R CA -0.383 55.706 56.100 -0.017 0.000 0.877 86 R CB 2.023 32.322 30.300 -0.001 0.000 1.255 86 R HN -0.041 nan 8.270 nan 0.000 0.467 87 S N 2.192 117.827 115.700 -0.109 0.000 2.546 87 S HA 0.729 5.199 4.470 0.000 0.000 0.272 87 S C -1.350 173.154 174.600 -0.160 0.000 1.140 87 S CA -0.904 57.161 58.200 -0.226 0.000 0.920 87 S CB 1.472 64.386 63.200 -0.478 0.000 1.083 87 S HN 0.575 nan 8.310 nan 0.000 0.476 88 M N 0.578 120.094 119.600 -0.139 0.000 2.531 88 M HA 0.893 5.373 4.480 0.000 0.000 0.286 88 M C -1.873 174.397 176.300 -0.049 0.000 1.232 88 M CA -1.000 54.263 55.300 -0.062 0.000 0.877 88 M CB 1.960 34.555 32.600 -0.009 0.000 1.726 88 M HN 0.235 nan 8.290 nan 0.000 0.463 89 V N 3.073 122.985 119.914 -0.004 0.000 2.447 89 V HA 0.505 4.625 4.120 0.000 0.000 0.292 89 V C -0.274 175.875 176.094 0.091 0.000 1.021 89 V CA -0.537 61.789 62.300 0.043 0.000 0.850 89 V CB 1.524 33.363 31.823 0.026 0.000 1.005 89 V HN 0.910 nan 8.190 nan 0.000 0.426 90 M N 4.548 124.211 119.600 0.106 0.000 2.613 90 M HA 0.749 5.229 4.480 0.000 0.000 0.301 90 M C -0.080 176.307 176.300 0.145 0.000 1.205 90 M CA -0.514 54.850 55.300 0.106 0.000 0.950 90 M CB 2.221 34.865 32.600 0.073 0.000 1.585 90 M HN 0.846 nan 8.290 nan 0.000 0.490 91 R N -1.668 118.877 120.500 0.075 0.000 2.752 91 R HA 0.652 4.992 4.340 0.000 0.000 0.271 91 R C -0.131 176.146 176.300 -0.038 0.000 1.026 91 R CA -0.665 55.421 56.100 -0.024 0.000 0.901 91 R CB 0.789 31.021 30.300 -0.113 0.000 1.243 91 R HN 0.738 nan 8.270 nan 0.000 0.463 92 T N 0.560 115.084 114.554 -0.050 0.000 0.555 92 T HA -0.296 4.054 4.350 0.000 0.000 0.772 92 T C -0.689 173.976 174.700 -0.059 0.000 0.991 92 T CA 1.923 64.018 62.100 -0.008 0.000 4.066 92 T CB -0.499 68.356 68.868 -0.022 0.000 2.298 92 T HN 0.958 nan 8.240 nan 0.000 0.398 93 K N 2.119 122.452 120.400 -0.112 0.000 4.838 93 K HA -0.138 4.182 4.320 0.000 0.000 0.300 93 K C 0.521 177.019 176.600 -0.170 0.000 0.861 93 K CA 1.810 57.966 56.287 -0.218 0.000 0.929 93 K CB -2.066 30.340 32.500 -0.156 0.000 1.772 93 K HN 1.014 nan 8.250 nan 0.000 0.422 94 H N -2.403 116.543 119.070 -0.206 0.000 1.549 94 H HA -0.222 4.335 4.556 0.000 0.000 0.118 94 H C 0.470 175.504 175.328 -0.489 0.000 1.813 94 H CA 0.424 56.259 56.048 -0.355 0.000 1.858 94 H CB -0.500 29.129 29.762 -0.222 0.000 2.200 94 H HN 0.717 nan 8.280 nan 0.000 0.944 95 A N 0.687 123.249 122.820 -0.430 0.000 2.310 95 A HA 0.547 4.867 4.320 0.000 0.000 0.299 95 A C -0.209 177.247 177.584 -0.213 0.000 1.147 95 A CA -0.438 51.317 52.037 -0.469 0.000 0.818 95 A CB 0.876 19.402 19.000 -0.790 0.000 1.096 95 A HN 0.403 nan 8.150 nan 0.000 0.495 96 V N 2.175 122.012 119.914 -0.129 0.000 2.509 96 V HA 0.424 4.544 4.120 0.000 0.000 0.284 96 V C 0.771 176.881 176.094 0.026 0.000 1.047 96 V CA 0.278 62.562 62.300 -0.026 0.000 0.952 96 V CB 1.219 33.056 31.823 0.023 0.000 0.988 96 V HN 1.066 nan 8.190 nan 0.000 0.469 97 T N 1.372 115.969 114.554 0.072 0.000 3.010 97 T HA 0.144 4.494 4.350 0.000 0.000 0.253 97 T C 0.481 175.231 174.700 0.084 0.000 0.939 97 T CA -0.245 61.929 62.100 0.123 0.000 0.910 97 T CB 0.265 69.221 68.868 0.147 0.000 1.226 97 T HN 0.657 nan 8.240 nan 0.000 0.508 98 E N 2.312 122.548 120.200 0.061 0.000 2.366 98 E HA 0.453 4.803 4.350 0.000 0.000 0.266 98 E C 0.236 176.877 176.600 0.069 0.000 1.015 98 E CA -0.347 56.085 56.400 0.053 0.000 0.906 98 E CB 0.864 30.587 29.700 0.038 0.000 0.979 98 E HN 0.442 nan 8.360 nan 0.000 0.443 99 A N 3.634 126.497 122.820 0.072 0.000 2.521 99 A HA 0.048 4.368 4.320 0.000 0.000 0.237 99 A C 0.585 178.227 177.584 0.097 0.000 1.087 99 A CA -0.141 51.955 52.037 0.098 0.000 0.777 99 A CB 0.348 19.400 19.000 0.087 0.000 1.035 99 A HN 0.614 nan 8.150 nan 0.000 0.510 100 S N 0.000 115.786 115.700 0.143 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.260 58.200 0.100 0.000 1.107 100 S CB 0.000 63.287 63.200 0.144 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517