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 2o1n_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 0.000 174.655 174.600 0.092 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 2 L N 0.830 122.133 121.223 0.133 0.000 2.189 2 L HA 0.006 4.344 4.340 -0.004 0.000 0.214 2 L C 2.104 179.069 176.870 0.158 0.000 1.097 2 L CA 1.436 56.400 54.840 0.206 0.000 0.764 2 L CB -0.978 41.178 42.059 0.160 0.000 0.900 2 L HN 0.740 nan 8.230 nan 0.000 0.436 3 L N -1.297 119.974 121.223 0.080 0.000 2.156 3 L HA -0.153 4.185 4.340 -0.004 0.000 0.208 3 L C 2.364 179.274 176.870 0.067 0.000 1.095 3 L CA 1.406 56.277 54.840 0.053 0.000 0.770 3 L CB -1.038 41.028 42.059 0.011 0.000 0.914 3 L HN 0.352 nan 8.230 nan 0.000 0.439 4 E N -1.031 119.204 120.200 0.058 0.000 2.086 4 E HA -0.159 4.189 4.350 -0.004 0.000 0.190 4 E C 1.942 178.707 176.600 0.274 0.000 0.975 4 E CA 0.489 56.954 56.400 0.108 0.000 0.813 4 E CB -0.185 29.406 29.700 -0.182 0.000 0.768 4 E HN 0.178 nan 8.360 nan 0.000 0.457 5 F N 1.503 121.526 119.950 0.121 0.000 2.126 5 F HA -0.093 4.432 4.527 -0.003 0.000 0.299 5 F C 1.991 177.851 175.800 0.099 0.000 1.096 5 F CA 1.772 59.859 58.000 0.145 0.000 1.255 5 F CB -0.907 38.206 39.000 0.189 0.000 0.997 5 F HN 0.013 nan 8.300 nan 0.000 0.479 6 G N 0.099 108.937 108.800 0.063 0.000 2.480 6 G HA2 -0.380 3.577 3.960 -0.004 0.000 0.216 6 G HA3 -0.380 3.577 3.960 -0.004 0.000 0.216 6 G C 1.777 176.661 174.900 -0.026 0.000 1.200 6 G CA 0.990 46.054 45.100 -0.061 0.000 0.782 6 G HN 0.435 nan 8.290 nan 0.000 0.554 7 K N -0.313 120.122 120.400 0.058 0.000 2.152 7 K HA -0.043 4.274 4.320 -0.004 0.000 0.206 7 K C 2.447 179.115 176.600 0.114 0.000 1.048 7 K CA 1.450 57.787 56.287 0.085 0.000 0.933 7 K CB -0.243 32.326 32.500 0.116 0.000 0.721 7 K HN 0.380 nan 8.250 nan 0.000 0.447 8 M N 0.592 120.274 119.600 0.137 0.000 2.086 8 M HA -0.140 4.338 4.480 -0.004 0.000 0.261 8 M C 1.903 178.202 176.300 -0.002 0.000 1.067 8 M CA 1.563 56.916 55.300 0.088 0.000 1.116 8 M CB -0.052 32.572 32.600 0.040 0.000 1.348 8 M HN 0.200 nan 8.290 nan 0.000 0.407 9 I N 0.030 120.540 120.570 -0.101 0.000 2.208 9 I HA -0.316 3.852 4.170 -0.004 0.000 0.245 9 I C 2.283 178.359 176.117 -0.067 0.000 1.097 9 I CA 0.837 62.046 61.300 -0.152 0.000 1.363 9 I CB -0.461 37.337 38.000 -0.336 0.000 1.051 9 I HN 0.355 nan 8.210 nan 0.000 0.413 10 L N 1.095 122.296 121.223 -0.037 0.000 1.976 10 L HA -0.223 4.114 4.340 -0.004 0.000 0.209 10 L C 2.427 179.302 176.870 0.008 0.000 1.071 10 L CA 1.915 56.749 54.840 -0.010 0.000 0.746 10 L CB -0.783 41.276 42.059 -0.000 0.000 0.890 10 L HN 0.218 nan 8.230 nan 0.000 0.432 11 E N -0.742 119.477 120.200 0.031 0.000 2.086 11 E HA -0.261 4.087 4.350 -0.004 0.000 0.200 11 E C 2.018 178.637 176.600 0.031 0.000 1.012 11 E CA 1.507 57.934 56.400 0.044 0.000 0.812 11 E CB -0.244 29.506 29.700 0.085 0.000 0.743 11 E HN 0.532 nan 8.360 nan 0.000 0.453 12 E N -0.117 120.098 120.200 0.025 0.000 2.028 12 E HA -0.115 4.232 4.350 -0.004 0.000 0.191 12 E C 2.305 178.917 176.600 0.021 0.000 0.988 12 E CA 1.899 58.312 56.400 0.021 0.000 0.799 12 E CB -0.274 29.436 29.700 0.017 0.000 0.755 12 E HN 0.417 nan 8.360 nan 0.000 0.447 13 T N -2.419 112.144 114.554 0.014 0.000 3.069 13 T HA 0.392 4.739 4.350 -0.004 0.000 0.252 13 T C 0.988 175.684 174.700 -0.008 0.000 1.053 13 T CA 0.545 62.656 62.100 0.019 0.000 0.964 13 T CB 0.371 69.273 68.868 0.057 0.000 1.005 13 T HN 0.296 nan 8.240 nan 0.000 0.532 17 L N 3.002 124.192 121.223 -0.054 0.000 2.456 17 L HA 0.082 4.420 4.340 -0.004 0.000 0.277 17 L C 1.601 178.465 176.870 -0.011 0.000 1.124 17 L CA 0.114 54.937 54.840 -0.028 0.000 0.880 17 L CB 0.771 42.816 42.059 -0.023 0.000 1.192 17 L HN 0.949 nan 8.230 nan 0.000 0.463 18 A N 4.431 127.249 122.820 -0.003 0.000 1.997 18 A HA -0.207 4.111 4.320 -0.004 0.000 0.221 18 A C 1.990 179.598 177.584 0.039 0.000 1.172 18 A CA 1.487 53.531 52.037 0.012 0.000 0.645 18 A CB -0.363 18.572 19.000 -0.108 0.000 0.813 18 A HN 0.673 nan 8.150 nan 0.000 0.454 19 I N 0.054 120.641 120.570 0.029 0.000 2.054 19 I HA -0.113 4.054 4.170 -0.004 0.000 0.231 19 I C -0.169 175.978 176.117 0.051 0.000 1.052 19 I CA 1.022 62.351 61.300 0.048 0.000 1.320 19 I CB -2.266 35.757 38.000 0.039 0.000 1.063 19 I HN 0.096 nan 8.210 nan 0.000 0.393 20 P HA -0.115 nan 4.420 nan 0.000 0.205 20 P C 2.055 179.378 177.300 0.039 0.000 1.181 20 P CA 2.112 65.232 63.100 0.035 0.000 0.933 20 P CB -0.163 31.544 31.700 0.012 0.000 0.775 21 S N -1.375 114.302 115.700 -0.038 0.000 2.427 21 S HA -0.246 4.222 4.470 -0.004 0.000 0.261 21 S C 1.582 176.060 174.600 -0.203 0.000 1.091 21 S CA 2.030 60.131 58.200 -0.165 0.000 1.251 21 S CB -1.530 61.409 63.200 -0.434 0.000 1.160 21 S HN 0.263 nan 8.310 nan 0.000 0.436 22 Y N 0.590 120.876 120.300 -0.024 0.000 2.607 22 Y HA 0.286 4.832 4.550 -0.006 0.000 0.266 22 Y C 2.014 177.962 175.900 0.081 0.000 1.178 22 Y CA 0.074 58.135 58.100 -0.066 0.000 1.226 22 Y CB 0.120 38.327 38.460 -0.422 0.000 1.144 22 Y HN 0.348 nan 8.280 nan 0.000 0.528 23 S N -1.291 114.537 115.700 0.213 0.000 2.503 23 S HA 0.014 4.482 4.470 -0.004 0.000 0.217 23 S C 0.982 175.733 174.600 0.252 0.000 0.999 23 S CA 0.451 58.784 58.200 0.222 0.000 0.914 23 S CB -0.097 63.204 63.200 0.168 0.000 0.782 23 S HN 0.201 nan 8.310 nan 0.000 0.520 24 S N -0.325 115.523 115.700 0.247 0.000 2.828 24 S HA 0.353 4.821 4.470 -0.004 0.000 0.240 24 S C -0.844 173.897 174.600 0.235 0.000 0.912 24 S CA -0.743 57.599 58.200 0.238 0.000 1.100 24 S CB -0.755 62.558 63.200 0.189 0.000 1.271 24 S HN 0.418 nan 8.310 nan 0.000 0.476 25 Y N 2.520 122.891 120.300 0.118 0.000 2.334 25 Y HA 0.595 5.142 4.550 -0.004 0.000 0.328 25 Y C 1.104 177.016 175.900 0.021 0.000 1.130 25 Y CA 1.116 59.244 58.100 0.048 0.000 1.163 25 Y CB 0.758 39.204 38.460 -0.023 0.000 1.207 25 Y HN 0.719 nan 8.280 nan 0.000 0.471 26 G N 2.820 111.459 108.800 -0.268 0.000 2.582 26 G HA2 -0.347 3.610 3.960 -0.004 0.000 0.300 26 G HA3 -0.347 3.610 3.960 -0.004 0.000 0.300 26 G C 0.779 175.604 174.900 -0.125 0.000 1.300 26 G CA 0.250 45.119 45.100 -0.385 0.000 0.959 26 G HN 0.920 nan 8.290 nan 0.000 0.548 27 c N -1.646 116.888 118.600 -0.109 0.000 2.634 27 c HA 0.393 4.961 4.570 -0.004 0.000 0.268 27 c C 1.963 175.907 174.090 -0.243 0.000 1.322 27 c CA 1.222 57.472 56.329 -0.131 0.000 1.737 27 c CB -0.995 41.401 42.510 -0.190 0.000 1.976 27 c HN 0.501 nan 8.230 nan 0.000 0.547 28 Y N -1.324 119.077 120.300 0.168 0.000 2.426 28 Y HA 0.252 4.799 4.550 -0.005 0.000 0.249 28 Y C 1.390 177.457 175.900 0.279 0.000 1.103 28 Y CA -0.405 57.839 58.100 0.241 0.000 1.256 28 Y CB -0.184 38.440 38.460 0.273 0.000 1.208 28 Y HN 0.080 nan 8.280 nan 0.000 0.519 29 C N 2.092 121.635 119.300 0.406 0.000 2.595 29 C HA 0.434 4.892 4.460 -0.004 0.000 0.374 29 C C 1.673 176.885 174.990 0.370 0.000 1.250 29 C CA 0.861 60.125 59.018 0.410 0.000 1.595 29 C CB -1.182 26.822 27.740 0.440 0.000 2.257 29 C HN 0.942 nan 8.230 nan 0.000 0.568 30 G N 2.325 111.346 108.800 0.369 0.000 2.217 30 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.246 30 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.246 30 G C 0.271 175.368 174.900 0.327 0.000 0.990 30 G CA 0.617 45.916 45.100 0.332 0.000 0.627 30 G HN 0.663 nan 8.290 nan 0.000 0.522 31 W N -0.117 121.281 121.300 0.163 0.000 5.056 31 W HA 0.467 5.125 4.660 -0.003 0.000 0.174 31 W C 1.610 178.195 176.519 0.111 0.000 2.712 31 W CA 1.385 58.804 57.345 0.122 0.000 2.038 31 W CB -0.373 29.136 29.460 0.082 0.000 1.247 31 W HN 0.754 nan 8.180 nan 0.000 0.926 32 G N 1.010 110.217 108.800 0.678 0.000 2.548 32 G HA2 0.213 4.170 3.960 -0.004 0.000 0.243 32 G HA3 0.213 4.170 3.960 -0.004 0.000 0.243 32 G C 0.546 175.558 174.900 0.187 0.000 0.801 32 G CA 0.650 45.928 45.100 0.296 0.000 0.977 32 G HN 0.797 nan 8.290 nan 0.000 0.363 33 G N 1.352 110.197 108.800 0.075 0.000 4.299 33 G HA2 0.559 4.517 3.960 -0.004 0.000 0.290 33 G HA3 0.559 4.517 3.960 -0.004 0.000 0.290 33 G C 0.128 175.078 174.900 0.083 0.000 1.019 33 G CA 0.422 45.613 45.100 0.152 0.000 0.790 33 G HN 1.065 nan 8.290 nan 0.000 0.452 34 K N -1.656 118.638 120.400 -0.177 0.000 2.680 34 K HA 0.697 5.015 4.320 -0.004 0.000 0.295 34 K C 0.304 176.861 176.600 -0.071 0.000 1.052 34 K CA -0.163 56.127 56.287 0.006 0.000 0.863 34 K CB 0.891 33.413 32.500 0.037 0.000 1.549 34 K HN 1.305 nan 8.250 nan 0.000 0.391 35 G N -0.141 108.707 108.800 0.079 0.000 2.615 35 G HA2 -0.101 3.857 3.960 -0.004 0.000 0.218 35 G HA3 -0.101 3.857 3.960 -0.004 0.000 0.218 35 G C -1.082 173.887 174.900 0.114 0.000 1.339 35 G CA -0.266 44.867 45.100 0.054 0.000 0.884 35 G HN 0.747 nan 8.290 nan 0.000 0.559 36 T N 3.296 117.873 114.554 0.040 0.000 2.771 36 T HA 0.619 4.967 4.350 -0.004 0.000 0.281 36 T C -2.350 172.342 174.700 -0.012 0.000 0.982 36 T CA -0.551 61.532 62.100 -0.028 0.000 0.978 36 T CB 1.815 70.646 68.868 -0.062 0.000 0.930 36 T HN 0.491 nan 8.240 nan 0.000 0.447 37 P HA 0.106 nan 4.420 nan 0.000 0.265 37 P C 0.773 177.984 177.300 -0.147 0.000 1.193 37 P CA -0.284 62.796 63.100 -0.032 0.000 0.765 37 P CB 0.636 32.254 31.700 -0.136 0.000 0.823 38 K N 1.839 122.072 120.400 -0.279 0.000 2.155 38 K HA -0.012 4.306 4.320 -0.004 0.000 0.203 38 K C 0.635 177.014 176.600 -0.369 0.000 1.052 38 K CA 1.486 57.480 56.287 -0.489 0.000 0.948 38 K CB -0.357 31.444 32.500 -1.165 0.000 0.728 38 K HN 0.678 nan 8.250 nan 0.000 0.448 39 D N -3.377 116.875 120.400 -0.247 0.000 2.779 39 D HA 0.234 4.872 4.640 -0.004 0.000 0.331 39 D C 0.656 176.947 176.300 -0.014 0.000 1.331 39 D CA 0.003 53.949 54.000 -0.089 0.000 0.866 39 D CB 0.123 40.910 40.800 -0.023 0.000 1.409 39 D HN -0.140 nan 8.370 nan 0.000 0.486 40 A N 0.134 122.969 122.820 0.025 0.000 1.870 40 A HA -0.242 4.076 4.320 -0.004 0.000 0.219 40 A C 2.002 179.626 177.584 0.067 0.000 1.224 40 A CA 3.601 55.662 52.037 0.041 0.000 0.650 40 A CB -1.810 17.224 19.000 0.058 0.000 0.836 40 A HN 0.686 nan 8.150 nan 0.000 0.454 41 T N -0.544 114.069 114.554 0.099 0.000 2.699 41 T HA -0.198 4.150 4.350 -0.004 0.000 0.268 41 T C 1.679 176.482 174.700 0.172 0.000 1.036 41 T CA 1.865 64.054 62.100 0.148 0.000 1.147 41 T CB -0.500 68.318 68.868 -0.084 0.000 0.862 41 T HN 0.612 nan 8.240 nan 0.000 0.446 42 D N 0.493 120.982 120.400 0.147 0.000 2.144 42 D HA -0.023 4.614 4.640 -0.004 0.000 0.200 42 D C 2.387 178.783 176.300 0.160 0.000 0.978 42 D CA 0.799 54.916 54.000 0.195 0.000 0.833 42 D CB -0.049 40.800 40.800 0.082 0.000 0.961 42 D HN 0.245 nan 8.370 nan 0.000 0.470 43 R N -0.441 120.102 120.500 0.072 0.000 2.081 43 R HA -0.094 4.244 4.340 -0.004 0.000 0.235 43 R C 2.533 178.877 176.300 0.073 0.000 1.131 43 R CA 1.213 57.342 56.100 0.048 0.000 0.960 43 R CB -0.633 29.669 30.300 0.003 0.000 0.856 43 R HN 0.314 nan 8.270 nan 0.000 0.436 44 c N -0.043 118.572 118.600 0.024 0.000 2.393 44 c HA -0.202 4.365 4.570 -0.004 0.000 0.276 44 c C 2.982 177.029 174.090 -0.071 0.000 1.215 44 c CA 0.454 56.721 56.329 -0.103 0.000 1.743 44 c CB -0.993 41.360 42.510 -0.262 0.000 2.044 44 c HN 0.622 nan 8.230 nan 0.000 0.464 45 C N -0.014 119.339 119.300 0.089 0.000 2.413 45 C HA -0.153 4.304 4.460 -0.004 0.000 0.276 45 C C 2.433 177.509 174.990 0.143 0.000 1.248 45 C CA 1.182 60.322 59.018 0.202 0.000 1.742 45 C CB -1.730 26.241 27.740 0.385 0.000 2.017 45 C HN 0.672 nan 8.230 nan 0.000 0.481 46 F N 1.719 121.623 119.950 -0.077 0.000 2.091 46 F HA -0.182 4.343 4.527 -0.004 0.000 0.299 46 F C 2.211 177.862 175.800 -0.248 0.000 1.103 46 F CA 1.912 59.678 58.000 -0.390 0.000 1.228 46 F CB -0.589 38.025 39.000 -0.643 0.000 0.984 46 F HN 0.053 nan 8.300 nan 0.000 0.477 47 V N 0.283 120.057 119.914 -0.233 0.000 2.307 47 V HA -0.324 3.794 4.120 -0.004 0.000 0.245 47 V C 2.582 178.486 176.094 -0.317 0.000 1.045 47 V CA 2.288 64.404 62.300 -0.307 0.000 1.024 47 V CB -1.069 30.671 31.823 -0.139 0.000 0.651 47 V HN 0.527 nan 8.190 nan 0.000 0.449 48 H N 0.085 118.946 119.070 -0.348 0.000 2.319 48 H HA -0.218 4.336 4.556 -0.004 0.000 0.297 48 H C 2.108 177.117 175.328 -0.531 0.000 1.097 48 H CA 2.144 57.916 56.048 -0.461 0.000 1.285 48 H CB 0.048 29.550 29.762 -0.433 0.000 1.368 48 H HN 0.399 nan 8.280 nan 0.000 0.495 49 D N -0.131 120.032 120.400 -0.396 0.000 2.144 49 D HA -0.118 4.520 4.640 -0.004 0.000 0.199 49 D C 2.493 178.585 176.300 -0.347 0.000 0.984 49 D CA 0.879 54.677 54.000 -0.336 0.000 0.834 49 D CB -0.613 40.140 40.800 -0.078 0.000 0.955 49 D HN 0.359 nan 8.370 nan 0.000 0.465 50 c N -0.138 118.181 118.600 -0.468 0.000 2.440 50 c HA -0.111 4.456 4.570 -0.004 0.000 0.278 50 c C 3.007 176.932 174.090 -0.275 0.000 1.295 50 c CA -0.003 56.081 56.329 -0.407 0.000 1.738 50 c CB -0.931 41.254 42.510 -0.540 0.000 1.987 50 c HN 0.478 nan 8.230 nan 0.000 0.492 51 c N -0.071 118.338 118.600 -0.317 0.000 2.413 51 c HA -0.145 4.423 4.570 -0.004 0.000 0.276 51 c C 2.626 176.651 174.090 -0.108 0.000 1.248 51 c CA 1.029 57.216 56.329 -0.237 0.000 1.742 51 c CB -1.448 40.875 42.510 -0.312 0.000 2.017 51 c HN 0.657 nan 8.230 nan 0.000 0.481 52 Y N 1.058 121.161 120.300 -0.328 0.000 2.293 52 Y HA 0.045 4.592 4.550 -0.005 0.000 0.291 52 Y C 2.688 178.481 175.900 -0.178 0.000 1.137 52 Y CA 1.149 59.089 58.100 -0.266 0.000 1.202 52 Y CB -1.581 36.700 38.460 -0.298 0.000 0.990 52 Y HN 0.421 nan 8.280 nan 0.000 0.537 53 G N 0.044 108.838 108.800 -0.011 0.000 2.479 53 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.220 53 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.220 53 G C 1.474 176.349 174.900 -0.042 0.000 1.115 53 G CA 0.896 45.974 45.100 -0.036 0.000 0.757 53 G HN 0.331 nan 8.290 nan 0.000 0.560 54 N N 0.080 118.751 118.700 -0.049 0.000 2.398 54 N HA 0.076 4.813 4.740 -0.004 0.000 0.188 54 N C 0.438 175.921 175.510 -0.045 0.000 1.122 54 N CA 0.299 53.320 53.050 -0.048 0.000 0.866 54 N CB 0.341 38.794 38.487 -0.057 0.000 0.970 54 N HN 0.296 nan 8.380 nan 0.000 0.462 55 L N 1.187 122.382 121.223 -0.047 0.000 2.679 55 L HA 0.414 4.752 4.340 -0.004 0.000 0.238 55 L C -2.396 174.436 176.870 -0.065 0.000 1.330 55 L CA -1.575 53.229 54.840 -0.060 0.000 0.935 55 L CB 0.988 42.998 42.059 -0.082 0.000 1.243 55 L HN -0.305 nan 8.230 nan 0.000 0.484 68 P HA -0.185 nan 4.420 nan 0.000 0.212 68 P C 1.447 178.626 177.300 -0.201 0.000 1.178 68 P CA 1.492 64.300 63.100 -0.487 0.000 0.915 68 P CB 0.394 31.243 31.700 -1.418 0.000 0.788 69 K N -0.175 120.140 120.400 -0.141 0.000 2.173 69 K HA -0.125 4.193 4.320 -0.004 0.000 0.207 69 K C 1.946 178.546 176.600 -0.000 0.000 1.046 69 K CA 2.208 58.493 56.287 -0.003 0.000 0.929 69 K CB -1.148 31.355 32.500 0.003 0.000 0.720 69 K HN 0.374 nan 8.250 nan 0.000 0.453 70 S N -0.848 114.834 115.700 -0.031 0.000 2.554 70 S HA 0.039 4.506 4.470 -0.004 0.000 0.227 70 S C 0.398 174.986 174.600 -0.020 0.000 1.050 70 S CA -0.509 57.679 58.200 -0.020 0.000 0.927 70 S CB 0.286 63.472 63.200 -0.023 0.000 0.859 70 S HN 0.065 nan 8.310 nan 0.000 0.494 71 D N 2.873 123.260 120.400 -0.022 0.000 2.383 71 D HA 0.194 4.832 4.640 -0.004 0.000 0.252 71 D C -0.212 176.097 176.300 0.014 0.000 1.166 71 D CA 0.052 54.052 54.000 0.000 0.000 0.879 71 D CB 0.684 41.487 40.800 0.006 0.000 1.164 71 D HN 0.258 nan 8.370 nan 0.000 0.462 72 R N 3.022 123.519 120.500 -0.006 0.000 2.500 72 R HA 0.400 4.738 4.340 -0.004 0.000 0.277 72 R C -0.341 175.970 176.300 0.018 0.000 1.026 72 R CA -0.633 55.423 56.100 -0.073 0.000 1.058 72 R CB 1.082 31.338 30.300 -0.074 0.000 1.078 72 R HN 0.498 nan 8.270 nan 0.000 0.509 73 Y N -1.724 118.616 120.300 0.066 0.000 2.705 73 Y HA 0.596 5.146 4.550 0.000 0.000 0.332 73 Y C -0.977 174.981 175.900 0.096 0.000 1.157 73 Y CA -1.483 56.661 58.100 0.073 0.000 1.091 73 Y CB 1.075 39.583 38.460 0.081 0.000 1.301 73 Y HN 0.145 nan 8.280 nan 0.000 0.488 74 K N 0.976 121.618 120.400 0.403 0.000 2.267 74 K HA 0.508 4.826 4.320 -0.004 0.000 0.246 74 K C -1.795 175.044 176.600 0.398 0.000 0.954 74 K CA -0.730 55.708 56.287 0.253 0.000 0.824 74 K CB 2.596 35.164 32.500 0.113 0.000 1.167 74 K HN 0.954 nan 8.250 nan 0.000 0.431 75 Y N -1.344 119.066 120.300 0.183 0.000 2.558 75 Y HA 0.492 5.042 4.550 -0.000 0.000 0.333 75 Y C -1.154 174.801 175.900 0.093 0.000 1.125 75 Y CA -1.245 56.941 58.100 0.145 0.000 1.039 75 Y CB 1.251 39.831 38.460 0.200 0.000 1.331 75 Y HN 0.593 nan 8.280 nan 0.000 0.456 76 K N 2.139 122.671 120.400 0.220 0.000 2.346 76 K HA 0.817 5.135 4.320 -0.004 0.000 0.238 76 K C -1.261 175.468 176.600 0.214 0.000 1.039 76 K CA -1.370 54.981 56.287 0.106 0.000 0.861 76 K CB 2.466 35.001 32.500 0.058 0.000 1.278 76 K HN 0.813 nan 8.250 nan 0.000 0.460 77 R N 0.641 121.221 120.500 0.133 0.000 2.561 77 R HA 0.392 4.729 4.340 -0.004 0.000 0.297 77 R C -1.267 175.077 176.300 0.073 0.000 0.969 77 R CA -1.040 55.136 56.100 0.127 0.000 0.879 77 R CB 2.193 32.569 30.300 0.127 0.000 1.178 77 R HN 0.339 nan 8.270 nan 0.000 0.445 78 V N 4.123 124.074 119.914 0.062 0.000 2.257 78 V HA 0.127 4.245 4.120 -0.004 0.000 0.269 78 V C -0.245 175.870 176.094 0.036 0.000 1.040 78 V CA -0.768 61.557 62.300 0.041 0.000 0.813 78 V CB 0.525 32.370 31.823 0.036 0.000 1.065 78 V HN 0.840 nan 8.190 nan 0.000 0.457 79 N N 3.943 122.663 118.700 0.033 0.000 2.758 79 N HA -0.193 4.545 4.740 -0.004 0.000 0.248 79 N C 1.203 176.732 175.510 0.032 0.000 1.076 79 N CA 1.668 54.734 53.050 0.028 0.000 0.696 79 N CB -1.230 37.270 38.487 0.021 0.000 0.979 79 N HN 1.300 nan 8.380 nan 0.000 0.550 80 G N -2.101 106.725 108.800 0.043 0.000 2.253 80 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.251 80 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.251 80 G C 0.312 175.240 174.900 0.046 0.000 0.998 80 G CA 0.638 45.766 45.100 0.046 0.000 0.621 80 G HN 1.376 nan 8.290 nan 0.000 0.524 81 A N 0.899 123.744 122.820 0.042 0.000 2.444 81 A HA 0.637 4.955 4.320 -0.004 0.000 0.273 81 A C 0.718 178.335 177.584 0.054 0.000 1.136 81 A CA -0.137 51.920 52.037 0.034 0.000 0.799 81 A CB 0.008 19.024 19.000 0.026 0.000 1.081 81 A HN 0.730 nan 8.150 nan 0.000 0.509 82 I N 2.849 123.441 120.570 0.036 0.000 2.618 82 I HA 0.130 4.298 4.170 -0.004 0.000 0.284 82 I C -0.412 175.736 176.117 0.051 0.000 1.146 82 I CA 0.270 61.596 61.300 0.044 0.000 1.425 82 I CB 0.814 38.767 38.000 -0.078 0.000 1.383 82 I HN 0.292 nan 8.210 nan 0.000 0.562 83 V N 6.347 126.337 119.914 0.127 0.000 2.482 83 V HA 0.194 4.312 4.120 -0.004 0.000 0.295 83 V C -0.226 175.955 176.094 0.144 0.000 1.026 83 V CA -0.708 61.651 62.300 0.098 0.000 0.856 83 V CB 1.492 33.368 31.823 0.088 0.000 1.001 83 V HN 0.814 nan 8.190 nan 0.000 0.424 84 c N 4.571 123.213 118.600 0.070 0.000 2.576 84 c HA 0.374 4.942 4.570 -0.004 0.000 0.401 84 c C 0.889 175.021 174.090 0.069 0.000 1.314 84 c CA -0.416 55.953 56.329 0.066 0.000 1.855 84 c CB -0.739 41.737 42.510 -0.057 0.000 2.537 84 c HN 0.848 nan 8.230 nan 0.000 0.578 85 E N 1.308 121.572 120.200 0.108 0.000 2.280 85 E HA 0.266 4.614 4.350 -0.004 0.000 0.264 85 E C -0.008 176.626 176.600 0.056 0.000 1.064 85 E CA -0.626 55.819 56.400 0.076 0.000 0.900 85 E CB 1.018 30.767 29.700 0.083 0.000 1.123 85 E HN 0.562 nan 8.360 nan 0.000 0.418 89 T N -1.307 113.263 114.554 0.026 0.000 2.813 89 T HA 0.428 4.776 4.350 -0.004 0.000 0.297 89 T C 1.689 176.389 174.700 0.000 0.000 1.036 89 T CA 1.034 63.140 62.100 0.011 0.000 1.044 89 T CB 1.383 70.257 68.868 0.010 0.000 0.993 89 T HN 1.165 nan 8.240 nan 0.000 0.535 90 S N -0.399 115.296 115.700 -0.009 0.000 2.365 90 S HA -0.169 4.298 4.470 -0.004 0.000 0.225 90 S C 2.170 176.753 174.600 -0.028 0.000 1.039 90 S CA 1.540 59.728 58.200 -0.019 0.000 1.033 90 S CB -1.044 62.144 63.200 -0.020 0.000 0.887 90 S HN 0.803 nan 8.310 nan 0.000 0.447 91 c N 1.388 119.972 118.600 -0.026 0.000 2.436 91 c HA -0.032 4.536 4.570 -0.004 0.000 0.277 91 c C 2.606 176.677 174.090 -0.031 0.000 1.241 91 c CA 1.100 57.407 56.329 -0.037 0.000 1.721 91 c CB -1.550 40.938 42.510 -0.037 0.000 2.043 91 c HN 0.706 nan 8.230 nan 0.000 0.472 92 E N 0.807 121.010 120.200 0.005 0.000 2.070 92 E HA -0.214 4.134 4.350 -0.004 0.000 0.197 92 E C 1.857 178.425 176.600 -0.053 0.000 1.004 92 E CA 1.382 57.811 56.400 0.048 0.000 0.805 92 E CB -0.263 29.502 29.700 0.108 0.000 0.744 92 E HN 0.617 nan 8.360 nan 0.000 0.451 93 N N 0.820 119.488 118.700 -0.053 0.000 2.058 93 N HA -0.143 4.595 4.740 -0.004 0.000 0.191 93 N C 1.768 177.194 175.510 -0.139 0.000 1.037 93 N CA 1.074 54.067 53.050 -0.095 0.000 0.848 93 N CB -0.330 38.126 38.487 -0.052 0.000 1.021 93 N HN 0.150 nan 8.380 nan 0.000 0.422 94 R N 0.588 121.028 120.500 -0.100 0.000 2.091 94 R HA 0.009 4.346 4.340 -0.004 0.000 0.238 94 R C 2.332 178.562 176.300 -0.117 0.000 1.136 94 R CA 0.863 56.905 56.100 -0.097 0.000 0.959 94 R CB -0.367 29.891 30.300 -0.070 0.000 0.856 94 R HN 0.280 nan 8.270 nan 0.000 0.437 95 I N -0.043 120.450 120.570 -0.129 0.000 2.202 95 I HA -0.337 3.831 4.170 -0.004 0.000 0.242 95 I C 2.798 178.759 176.117 -0.260 0.000 1.091 95 I CA 0.899 62.135 61.300 -0.106 0.000 1.368 95 I CB -0.413 37.556 38.000 -0.051 0.000 1.058 95 I HN 0.322 nan 8.210 nan 0.000 0.410 96 c N 1.299 119.515 118.600 -0.639 0.000 2.413 96 c HA -0.160 4.408 4.570 -0.004 0.000 0.277 96 c C 2.796 176.624 174.090 -0.436 0.000 1.265 96 c CA 1.171 56.869 56.329 -1.052 0.000 1.752 96 c CB -0.950 40.901 42.510 -1.099 0.000 1.998 96 c HN 0.439 nan 8.230 nan 0.000 0.489 97 E N -0.102 119.936 120.200 -0.270 0.000 2.047 97 E HA -0.154 4.194 4.350 -0.004 0.000 0.191 97 E C 2.330 178.850 176.600 -0.134 0.000 0.987 97 E CA 1.577 57.877 56.400 -0.167 0.000 0.799 97 E CB -0.852 28.774 29.700 -0.124 0.000 0.752 97 E HN 0.756 nan 8.360 nan 0.000 0.449 98 c N 1.507 120.040 118.600 -0.111 0.000 2.413 98 c HA -0.143 4.425 4.570 -0.004 0.000 0.276 98 c C 2.282 176.336 174.090 -0.059 0.000 1.248 98 c CA 0.719 56.995 56.329 -0.088 0.000 1.742 98 c CB -0.781 41.687 42.510 -0.070 0.000 2.017 98 c HN 0.412 nan 8.230 nan 0.000 0.481 99 D N 0.465 120.819 120.400 -0.076 0.000 2.084 99 D HA -0.132 4.506 4.640 -0.004 0.000 0.196 99 D C 2.119 178.396 176.300 -0.039 0.000 0.985 99 D CA 1.028 54.942 54.000 -0.143 0.000 0.826 99 D CB -0.589 40.232 40.800 0.034 0.000 0.978 99 D HN 0.505 nan 8.370 nan 0.000 0.456 100 K N 0.834 121.182 120.400 -0.087 0.000 2.077 100 K HA -0.261 4.057 4.320 -0.004 0.000 0.213 100 K C 2.007 178.546 176.600 -0.100 0.000 1.051 100 K CA 1.812 58.034 56.287 -0.108 0.000 0.929 100 K CB -0.140 32.279 32.500 -0.135 0.000 0.715 100 K HN 0.054 nan 8.250 nan 0.000 0.451 101 A N 0.813 123.566 122.820 -0.113 0.000 1.883 101 A HA -0.136 4.182 4.320 -0.004 0.000 0.217 101 A C 2.364 179.829 177.584 -0.198 0.000 1.186 101 A CA 2.148 54.106 52.037 -0.131 0.000 0.624 101 A CB -0.973 17.953 19.000 -0.124 0.000 0.822 101 A HN 0.546 nan 8.150 nan 0.000 0.444 102 A N -0.102 122.570 122.820 -0.248 0.000 1.892 102 A HA 0.049 4.367 4.320 -0.004 0.000 0.218 102 A C 2.542 179.767 177.584 -0.599 0.000 1.188 102 A CA 2.570 54.302 52.037 -0.508 0.000 0.631 102 A CB -1.167 17.505 19.000 -0.546 0.000 0.822 102 A HN 1.179 nan 8.150 nan 0.000 0.447 103 A N -0.262 122.437 122.820 -0.201 0.000 1.908 103 A HA -0.110 4.208 4.320 -0.004 0.000 0.218 103 A C 2.157 179.699 177.584 -0.069 0.000 1.181 103 A CA 1.626 53.625 52.037 -0.063 0.000 0.627 103 A CB -0.616 18.380 19.000 -0.007 0.000 0.818 103 A HN 0.521 nan 8.150 nan 0.000 0.445 104 I N -1.148 119.363 120.570 -0.099 0.000 2.202 104 I HA -0.288 3.880 4.170 -0.004 0.000 0.242 104 I C 2.699 178.772 176.117 -0.074 0.000 1.091 104 I CA 1.141 62.402 61.300 -0.066 0.000 1.368 104 I CB -0.488 37.471 38.000 -0.068 0.000 1.058 104 I HN 0.547 nan 8.210 nan 0.000 0.410 105 c N 1.024 119.527 118.600 -0.162 0.000 2.388 105 c HA -0.258 4.309 4.570 -0.004 0.000 0.277 105 c C 2.808 176.861 174.090 -0.063 0.000 1.210 105 c CA 0.973 57.205 56.329 -0.163 0.000 1.743 105 c CB -1.081 41.246 42.510 -0.304 0.000 2.047 105 c HN 0.430 nan 8.230 nan 0.000 0.458 106 F N 1.353 121.231 119.950 -0.120 0.000 2.087 106 F HA -0.130 4.394 4.527 -0.004 0.000 0.299 106 F C 2.502 178.282 175.800 -0.033 0.000 1.100 106 F CA 2.168 60.084 58.000 -0.140 0.000 1.226 106 F CB -1.430 37.324 39.000 -0.410 0.000 0.983 106 F HN 0.228 nan 8.300 nan 0.000 0.479 107 R N 0.933 121.525 120.500 0.154 0.000 2.097 107 R HA -0.237 4.100 4.340 -0.004 0.000 0.236 107 R C 2.128 178.478 176.300 0.084 0.000 1.135 107 R CA 2.088 58.245 56.100 0.094 0.000 0.934 107 R CB -1.191 29.137 30.300 0.048 0.000 0.846 107 R HN 0.401 nan 8.270 nan 0.000 0.431 108 Q N -0.479 119.356 119.800 0.059 0.000 2.443 108 Q HA -0.086 4.252 4.340 -0.004 0.000 0.213 108 Q C 0.138 176.179 176.000 0.069 0.000 0.982 108 Q CA 1.600 57.431 55.803 0.048 0.000 0.894 108 Q CB 0.058 28.808 28.738 0.020 0.000 0.947 108 Q HN 0.433 nan 8.270 nan 0.000 0.480 109 N N -0.834 117.932 118.700 0.110 0.000 2.241 109 N HA 0.092 4.830 4.740 -0.004 0.000 0.238 109 N C 0.694 176.306 175.510 0.170 0.000 1.244 109 N CA -0.034 53.093 53.050 0.128 0.000 0.880 109 N CB 0.508 39.074 38.487 0.133 0.000 1.179 109 N HN 0.241 nan 8.380 nan 0.000 0.513 110 L N 0.943 122.262 121.223 0.160 0.000 2.043 110 L HA -0.203 4.135 4.340 -0.004 0.000 0.212 110 L C 1.771 178.730 176.870 0.147 0.000 1.075 110 L CA 1.218 56.153 54.840 0.158 0.000 0.752 110 L CB -0.264 41.850 42.059 0.092 0.000 0.891 110 L HN 0.165 nan 8.230 nan 0.000 0.432 111 N N -0.548 118.218 118.700 0.110 0.000 2.417 111 N HA -0.151 4.587 4.740 -0.004 0.000 0.187 111 N C 1.541 177.124 175.510 0.122 0.000 1.027 111 N CA 1.877 54.984 53.050 0.096 0.000 0.891 111 N CB -0.250 38.280 38.487 0.070 0.000 0.956 111 N HN 0.520 nan 8.380 nan 0.000 0.442 112 T N -4.228 110.418 114.554 0.153 0.000 3.044 112 T HA 0.054 4.402 4.350 -0.004 0.000 0.260 112 T C 0.440 175.283 174.700 0.239 0.000 1.019 112 T CA -0.588 61.611 62.100 0.165 0.000 0.921 112 T CB -0.468 68.481 68.868 0.137 0.000 1.053 112 T HN 0.054 nan 8.240 nan 0.000 0.533 113 Y N 3.246 123.620 120.300 0.123 0.000 2.721 113 Y HA 0.368 4.916 4.550 -0.002 0.000 0.329 113 Y C 0.355 176.378 175.900 0.205 0.000 1.211 113 Y CA -0.278 57.915 58.100 0.155 0.000 1.512 113 Y CB 0.295 38.772 38.460 0.029 0.000 1.249 113 Y HN 0.244 nan 8.280 nan 0.000 0.549 114 S N 4.548 120.401 115.700 0.254 0.000 2.473 114 S HA 0.539 5.007 4.470 -0.004 0.000 0.307 114 S C 0.686 175.322 174.600 0.060 0.000 1.094 114 S CA -0.252 58.045 58.200 0.161 0.000 1.070 114 S CB 1.338 64.550 63.200 0.021 0.000 1.019 114 S HN 0.925 nan 8.310 nan 0.000 0.480 115 K N 3.913 124.386 120.400 0.123 0.000 2.211 115 K HA -0.039 4.279 4.320 -0.004 0.000 0.203 115 K C 1.707 178.255 176.600 -0.086 0.000 1.050 115 K CA 1.879 58.231 56.287 0.108 0.000 0.945 115 K CB -0.974 nan 32.500 nan 0.000 0.732 115 K HN 0.902 nan 8.250 nan 0.000 0.451 116 K N -1.063 119.203 120.400 -0.222 0.000 2.589 116 K HA -0.124 4.193 4.320 -0.004 0.000 0.195 116 K C 0.674 177.041 176.600 -0.388 0.000 1.040 116 K CA 1.312 57.414 56.287 -0.308 0.000 0.950 116 K CB -0.238 32.020 32.500 -0.403 0.000 0.781 116 K HN 0.439 nan 8.250 nan 0.000 0.486 117 Y N 0.815 120.898 120.300 -0.363 0.000 2.458 117 Y HA 0.342 4.890 4.550 -0.005 0.000 0.256 117 Y C 0.432 175.983 175.900 -0.582 0.000 1.159 117 Y CA -0.630 57.064 58.100 -0.676 0.000 1.261 117 Y CB 0.092 37.686 38.460 -1.444 0.000 1.119 117 Y HN -0.015 nan 8.280 nan 0.000 0.524 118 M N 0.345 119.853 119.600 -0.154 0.000 2.235 118 M HA 0.170 4.648 4.480 -0.004 0.000 0.351 118 M C 0.474 176.814 176.300 0.067 0.000 1.178 118 M CA -0.019 55.288 55.300 0.011 0.000 1.143 118 M CB 0.734 33.382 32.600 0.079 0.000 1.530 118 M HN 0.117 nan 8.290 nan 0.000 0.461 119 L N 1.541 122.825 121.223 0.102 0.000 3.717 119 L HA -0.274 4.063 4.340 -0.004 0.000 0.414 119 L C -0.582 176.354 176.870 0.111 0.000 1.228 119 L CA 0.038 54.936 54.840 0.097 0.000 0.918 119 L CB -2.151 39.947 42.059 0.065 0.000 1.865 119 L HN 0.628 nan 8.230 nan 0.000 0.922 120 Y N 3.611 123.902 120.300 -0.014 0.000 2.526 120 Y HA 0.239 4.786 4.550 -0.004 0.000 0.330 120 Y C -0.943 174.948 175.900 -0.014 0.000 1.156 120 Y CA -1.772 56.316 58.100 -0.020 0.000 1.419 120 Y CB 0.618 39.058 38.460 -0.034 0.000 1.250 120 Y HN 0.036 nan 8.280 nan 0.000 0.540 121 P HA -0.032 nan 4.420 nan 0.000 0.271 121 P C -0.180 177.062 177.300 -0.096 0.000 1.216 121 P CA -0.163 62.880 63.100 -0.094 0.000 0.776 121 P CB 0.879 32.639 31.700 0.100 0.000 0.881 125 L N 1.158 121.787 121.223 -0.991 0.000 2.552 125 L HA 0.143 4.481 4.340 -0.004 0.000 0.227 125 L C 0.145 176.894 176.870 -0.202 0.000 1.146 125 L CA 0.409 54.781 54.840 -0.781 0.000 0.858 125 L CB -0.255 41.263 42.059 -0.902 0.000 0.969 125 L HN 0.301 nan 8.230 nan 0.000 0.451 126 c N 1.670 120.198 118.600 -0.119 0.000 2.116 126 c HA 0.284 4.851 4.570 -0.004 0.000 0.367 126 c C 0.638 174.700 174.090 -0.047 0.000 1.039 126 c CA -0.867 55.440 56.329 -0.038 0.000 1.465 126 c CB -1.250 41.231 42.510 -0.048 0.000 1.783 126 c HN 0.226 nan 8.230 nan 0.000 0.470 127 K N 1.460 121.836 120.400 -0.039 0.000 2.208 127 K HA 0.815 5.132 4.320 -0.004 0.000 0.247 127 K C 0.277 176.872 176.600 -0.008 0.000 0.953 127 K CA -0.148 56.127 56.287 -0.021 0.000 0.837 127 K CB 2.009 34.494 32.500 -0.025 0.000 1.131 127 K HN 0.794 nan 8.250 nan 0.000 0.431 128 G N 0.907 109.709 108.800 0.003 0.000 2.408 128 G HA2 -0.067 3.890 3.960 -0.004 0.000 0.682 128 G HA3 -0.067 3.890 3.960 -0.004 0.000 0.682 128 G C -1.699 173.215 174.900 0.024 0.000 1.303 128 G CA -0.800 44.303 45.100 0.005 0.000 0.966 128 G HN 0.657 nan 8.290 nan 0.000 0.560 129 E N -0.859 119.353 120.200 0.019 0.000 2.317 129 E HA 0.772 5.120 4.350 -0.004 0.000 0.270 129 E C -2.015 174.597 176.600 0.020 0.000 0.885 129 E CA -1.105 55.320 56.400 0.041 0.000 0.760 129 E CB 2.424 32.146 29.700 0.037 0.000 1.227 129 E HN 1.149 nan 8.360 nan 0.000 0.434 130 L N 2.015 123.272 121.223 0.056 0.000 2.588 130 L HA 0.429 4.767 4.340 -0.004 0.000 0.263 130 L C -0.949 176.021 176.870 0.167 0.000 0.935 130 L CA -0.296 54.553 54.840 0.015 0.000 0.891 130 L CB 1.885 43.806 42.059 -0.229 0.000 1.318 130 L HN 0.756 nan 8.230 nan 0.000 0.409 133 c N 0.000 118.678 118.600 0.130 0.000 2.653 133 c HA 0.000 4.568 4.570 -0.004 0.000 0.325 133 c CA 0.000 56.340 56.329 0.018 0.000 1.963 133 c CB 0.000 42.429 42.510 -0.135 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568