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 2wwk_1_T DATA FIRST_RESID 0 DATA SEQUENCE SRGIPPKIEA LPSDISIDEG KVLTVACAFT GEPTPEVTWS CGGRKIHSQE DATA SEQUENCE QGRFHIENTD DLTTLIIMDV QKQDGGLYTL SLGNEFGSDS ATVNIHIRS 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.576 174.600 -0.041 0.000 1.055 0 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 0 S CB 0.000 63.202 63.200 0.004 0.000 0.593 1 R N 1.545 122.003 120.500 -0.071 0.000 2.460 1 R HA 0.715 5.053 4.340 -0.004 0.000 0.303 1 R C 0.602 176.768 176.300 -0.224 0.000 0.968 1 R CA -0.145 55.869 56.100 -0.144 0.000 0.889 1 R CB 1.034 31.256 30.300 -0.129 0.000 1.123 1 R HN 0.751 nan 8.270 nan 0.000 0.455 2 G N 3.518 112.025 108.800 -0.488 0.000 2.491 2 G HA2 0.367 4.325 3.960 -0.004 0.000 0.242 2 G HA3 0.367 4.325 3.960 -0.004 0.000 0.242 2 G C -0.432 174.114 174.900 -0.589 0.000 1.266 2 G CA -0.302 44.287 45.100 -0.851 0.000 0.844 2 G HN 0.561 nan 8.290 nan 0.000 0.571 3 I N 3.047 123.462 120.570 -0.258 0.000 2.439 3 I HA 0.238 4.406 4.170 -0.004 0.000 0.285 3 I C -2.284 173.852 176.117 0.032 0.000 1.021 3 I CA -2.156 59.084 61.300 -0.099 0.000 1.091 3 I CB 2.822 40.805 38.000 -0.028 0.000 1.242 3 I HN 0.274 nan 8.210 nan 0.000 0.439 4 P HA 0.153 nan 4.420 nan 0.000 0.269 4 P C -2.516 174.823 177.300 0.066 0.000 1.215 4 P CA -1.071 62.090 63.100 0.101 0.000 0.780 4 P CB -0.264 31.479 31.700 0.072 0.000 0.898 5 P HA 0.228 nan 4.420 nan 0.000 0.271 5 P C -0.727 176.584 177.300 0.019 0.000 1.218 5 P CA 0.230 63.343 63.100 0.022 0.000 0.780 5 P CB 0.281 31.948 31.700 -0.055 0.000 0.901 6 K N 2.899 123.328 120.400 0.048 0.000 2.615 6 K HA 0.422 4.739 4.320 -0.004 0.000 0.249 6 K C -1.230 175.422 176.600 0.087 0.000 0.977 6 K CA -0.362 55.954 56.287 0.047 0.000 0.833 6 K CB 0.298 32.827 32.500 0.048 0.000 1.208 6 K HN 0.287 nan 8.250 nan 0.000 0.443 7 I N 3.891 124.490 120.570 0.048 0.000 2.441 7 I HA 0.143 4.311 4.170 -0.004 0.000 0.287 7 I C 0.976 177.137 176.117 0.072 0.000 1.049 7 I CA -0.199 61.147 61.300 0.077 0.000 1.381 7 I CB 0.963 38.964 38.000 0.002 0.000 1.409 7 I HN 0.598 nan 8.210 nan 0.000 0.523 8 E N 3.871 124.128 120.200 0.094 0.000 3.218 8 E HA 0.461 4.809 4.350 -0.004 0.000 0.265 8 E C 0.036 176.669 176.600 0.055 0.000 1.393 8 E CA -0.894 55.543 56.400 0.061 0.000 1.160 8 E CB 0.401 30.131 29.700 0.051 0.000 1.272 8 E HN 0.696 nan 8.360 nan 0.000 0.720 9 A N 0.702 123.550 122.820 0.046 0.000 2.498 9 A HA 0.261 4.579 4.320 -0.004 0.000 0.239 9 A C -0.630 176.991 177.584 0.061 0.000 1.068 9 A CA 0.167 52.231 52.037 0.046 0.000 0.766 9 A CB -0.080 18.942 19.000 0.037 0.000 1.003 9 A HN 0.296 nan 8.150 nan 0.000 0.497 10 L N 3.974 125.235 121.223 0.063 0.000 2.436 10 L HA 0.632 4.970 4.340 -0.004 0.000 0.268 10 L C -2.458 174.460 176.870 0.079 0.000 0.974 10 L CA -1.468 53.423 54.840 0.085 0.000 0.826 10 L CB 1.800 43.913 42.059 0.090 0.000 1.291 10 L HN 0.514 nan 8.230 nan 0.000 0.406 11 P HA 0.204 nan 4.420 nan 0.000 0.265 11 P C 0.353 177.703 177.300 0.084 0.000 1.187 11 P CA 0.048 63.192 63.100 0.074 0.000 0.766 11 P CB 0.664 32.407 31.700 0.071 0.000 0.820 12 S N 0.099 115.845 115.700 0.076 0.000 2.414 12 S HA -0.012 4.455 4.470 -0.004 0.000 0.227 12 S C 0.070 174.735 174.600 0.108 0.000 1.022 12 S CA 0.507 58.757 58.200 0.084 0.000 0.958 12 S CB -0.299 62.944 63.200 0.071 0.000 0.797 12 S HN 0.529 nan 8.310 nan 0.000 0.493 13 D N 0.403 120.873 120.400 0.117 0.000 2.934 13 D HA 0.671 5.309 4.640 -0.004 0.000 0.230 13 D C -0.775 175.614 176.300 0.149 0.000 1.204 13 D CA -0.570 53.537 54.000 0.177 0.000 0.873 13 D CB 2.261 43.191 40.800 0.217 0.000 1.645 13 D HN 0.489 nan 8.370 nan 0.000 0.502 14 I N -2.217 118.456 120.570 0.172 0.000 2.969 14 I HA 0.821 4.989 4.170 -0.004 0.000 0.307 14 I C -1.070 175.137 176.117 0.150 0.000 1.149 14 I CA -0.702 60.664 61.300 0.111 0.000 1.008 14 I CB 2.421 40.445 38.000 0.039 0.000 1.232 14 I HN 0.161 nan 8.210 nan 0.000 0.435 15 S N 3.449 119.203 115.700 0.089 0.000 2.548 15 S HA 0.849 5.317 4.470 -0.004 0.000 0.286 15 S C -1.019 173.600 174.600 0.031 0.000 1.098 15 S CA -0.497 57.755 58.200 0.086 0.000 0.930 15 S CB 2.156 65.394 63.200 0.062 0.000 1.070 15 S HN 0.642 nan 8.310 nan 0.000 0.480 16 I N 1.658 122.243 120.570 0.025 0.000 2.775 16 I HA 0.435 4.603 4.170 -0.004 0.000 0.295 16 I C -1.791 174.328 176.117 0.004 0.000 1.287 16 I CA -0.428 60.870 61.300 -0.003 0.000 1.029 16 I CB 2.048 40.028 38.000 -0.033 0.000 1.282 16 I HN 0.434 nan 8.210 nan 0.000 0.426 17 D N 5.185 125.583 120.400 -0.004 0.000 2.345 17 D HA 0.164 4.802 4.640 -0.004 0.000 0.247 17 D C -0.304 175.992 176.300 -0.007 0.000 1.108 17 D CA 0.068 54.067 54.000 -0.001 0.000 0.894 17 D CB 0.803 41.600 40.800 -0.005 0.000 1.203 17 D HN 0.518 nan 8.370 nan 0.000 0.430 18 E N 0.508 120.708 120.200 -0.000 0.000 2.452 18 E HA 0.164 4.511 4.350 -0.004 0.000 0.261 18 E C 0.911 177.504 176.600 -0.011 0.000 0.987 18 E CA 0.614 57.012 56.400 -0.003 0.000 0.926 18 E CB 0.167 29.870 29.700 0.006 0.000 0.934 18 E HN 0.656 nan 8.360 nan 0.000 0.452 19 G N 3.648 112.437 108.800 -0.019 0.000 2.213 19 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.236 19 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.236 19 G C 0.020 174.902 174.900 -0.031 0.000 0.991 19 G CA 0.259 45.346 45.100 -0.022 0.000 0.629 19 G HN 0.471 nan 8.290 nan 0.000 0.517 20 K N 0.112 120.490 120.400 -0.037 0.000 2.210 20 K HA 0.753 5.071 4.320 -0.004 0.000 0.236 20 K C 0.321 176.883 176.600 -0.063 0.000 1.016 20 K CA -0.758 55.503 56.287 -0.043 0.000 0.913 20 K CB 1.544 34.023 32.500 -0.035 0.000 1.141 20 K HN 0.176 nan 8.250 nan 0.000 0.462 21 V N 1.877 121.752 119.914 -0.065 0.000 2.439 21 V HA 0.279 4.397 4.120 -0.004 0.000 0.282 21 V C -0.346 175.694 176.094 -0.091 0.000 1.039 21 V CA -0.905 61.345 62.300 -0.085 0.000 0.913 21 V CB 1.194 32.974 31.823 -0.071 0.000 0.983 21 V HN 0.469 nan 8.190 nan 0.000 0.460 22 L N 4.840 125.989 121.223 -0.124 0.000 2.341 22 L HA 0.758 5.096 4.340 -0.004 0.000 0.278 22 L C -0.086 176.698 176.870 -0.143 0.000 1.005 22 L CA 0.467 55.230 54.840 -0.129 0.000 0.818 22 L CB 2.109 44.072 42.059 -0.160 0.000 1.259 22 L HN 0.724 nan 8.230 nan 0.000 0.418 23 T N 4.396 118.883 114.554 -0.111 0.000 2.824 23 T HA 0.704 5.052 4.350 -0.004 0.000 0.282 23 T C -1.036 173.608 174.700 -0.094 0.000 0.993 23 T CA -0.429 61.608 62.100 -0.106 0.000 0.967 23 T CB 1.586 70.413 68.868 -0.068 0.000 0.960 23 T HN 0.350 nan 8.240 nan 0.000 0.441 24 V N 2.216 122.061 119.914 -0.114 0.000 2.531 24 V HA 0.838 4.956 4.120 -0.004 0.000 0.301 24 V C -0.124 175.987 176.094 0.029 0.000 1.034 24 V CA -0.960 61.312 62.300 -0.047 0.000 0.865 24 V CB 1.480 33.260 31.823 -0.072 0.000 0.995 24 V HN 1.085 nan 8.190 nan 0.000 0.424 25 A N 3.241 126.107 122.820 0.077 0.000 2.350 25 A HA 0.866 5.183 4.320 -0.004 0.000 0.324 25 A C -0.718 176.961 177.584 0.158 0.000 1.118 25 A CA -0.514 51.594 52.037 0.118 0.000 0.783 25 A CB 1.672 20.710 19.000 0.064 0.000 1.236 25 A HN 1.042 nan 8.150 nan 0.000 0.457 26 C N 1.770 121.192 119.300 0.204 0.000 2.701 26 C HA 0.771 5.229 4.460 -0.004 0.000 0.336 26 C C 0.352 175.434 174.990 0.154 0.000 1.123 26 C CA 0.223 59.354 59.018 0.188 0.000 1.326 26 C CB 0.403 28.291 27.740 0.246 0.000 1.833 26 C HN 1.392 nan 8.230 nan 0.000 0.473 27 A N 3.917 126.777 122.820 0.067 0.000 2.264 27 A HA 1.010 5.328 4.320 -0.004 0.000 0.304 27 A C -0.754 176.862 177.584 0.053 0.000 1.100 27 A CA -0.251 51.742 52.037 -0.073 0.000 0.839 27 A CB 0.527 19.477 19.000 -0.083 0.000 1.121 27 A HN 1.549 nan 8.150 nan 0.000 0.496 28 F N -1.959 118.000 119.950 0.014 0.000 2.741 28 F HA 0.748 5.272 4.527 -0.005 0.000 0.313 28 F C -0.203 175.601 175.800 0.007 0.000 1.153 28 F CA -0.384 57.618 58.000 0.003 0.000 0.931 28 F CB 1.050 40.044 39.000 -0.010 0.000 1.335 28 F HN 0.711 nan 8.300 nan 0.000 0.460 29 T N -1.614 113.111 114.554 0.285 0.000 2.926 29 T HA 0.961 5.309 4.350 -0.004 0.000 0.289 29 T C -0.345 174.496 174.700 0.234 0.000 1.054 29 T CA -0.655 61.562 62.100 0.195 0.000 1.015 29 T CB 1.459 70.381 68.868 0.090 0.000 1.167 29 T HN 2.158 nan 8.240 nan 0.000 0.526 30 G N 0.033 108.932 108.800 0.166 0.000 2.282 30 G HA2 0.416 4.374 3.960 -0.004 0.000 0.274 30 G HA3 0.416 4.374 3.960 -0.004 0.000 0.274 30 G C -1.970 173.007 174.900 0.129 0.000 1.718 30 G CA -0.856 44.326 45.100 0.137 0.000 0.927 30 G HN 0.789 nan 8.290 nan 0.000 0.733 31 E N 1.633 121.906 120.200 0.122 0.000 2.281 31 E HA 0.637 4.985 4.350 -0.004 0.000 0.266 31 E C -2.488 174.251 176.600 0.231 0.000 0.893 31 E CA -1.604 54.872 56.400 0.127 0.000 0.798 31 E CB 2.946 32.687 29.700 0.067 0.000 1.245 31 E HN 0.352 nan 8.360 nan 0.000 0.410 32 P HA 0.077 nan 4.420 nan 0.000 0.271 32 P C -0.563 176.805 177.300 0.113 0.000 1.233 32 P CA -0.361 62.817 63.100 0.131 0.000 0.789 32 P CB 0.428 32.185 31.700 0.096 0.000 0.951 33 T N 3.473 118.091 114.554 0.106 0.000 2.849 33 T HA 0.077 4.425 4.350 -0.004 0.000 0.289 33 T C -2.010 172.740 174.700 0.084 0.000 1.010 33 T CA -0.195 61.984 62.100 0.131 0.000 1.161 33 T CB -0.927 68.020 68.868 0.133 0.000 0.989 33 T HN 0.346 nan 8.240 nan 0.000 0.523 34 P HA 0.243 nan 4.420 nan 0.000 0.274 34 P C -0.190 177.044 177.300 -0.111 0.000 1.231 34 P CA -0.602 62.453 63.100 -0.075 0.000 0.790 34 P CB 0.539 32.116 31.700 -0.205 0.000 0.951 35 E N 1.100 121.235 120.200 -0.108 0.000 2.316 35 E HA 0.243 4.591 4.350 -0.004 0.000 0.275 35 E C -0.957 175.540 176.600 -0.171 0.000 1.029 35 E CA -0.534 55.808 56.400 -0.096 0.000 0.871 35 E CB 0.443 30.103 29.700 -0.066 0.000 1.022 35 E HN 0.086 nan 8.360 nan 0.000 0.418 36 V N 4.396 124.224 119.914 -0.143 0.000 2.439 36 V HA 0.303 4.421 4.120 -0.004 0.000 0.282 36 V C -0.138 175.891 176.094 -0.108 0.000 1.039 36 V CA -0.407 61.780 62.300 -0.190 0.000 0.913 36 V CB 1.768 33.528 31.823 -0.104 0.000 0.983 36 V HN 0.753 nan 8.190 nan 0.000 0.460 37 T N 4.019 118.464 114.554 -0.182 0.000 2.881 37 T HA 0.422 4.770 4.350 -0.004 0.000 0.291 37 T C -1.019 173.583 174.700 -0.162 0.000 0.990 37 T CA -0.335 61.698 62.100 -0.111 0.000 0.976 37 T CB 0.800 69.601 68.868 -0.112 0.000 0.970 37 T HN 0.575 nan 8.240 nan 0.000 0.438 38 W N 2.643 123.920 121.300 -0.038 0.000 2.469 38 W HA 0.599 5.258 4.660 -0.003 0.000 0.320 38 W C 0.579 177.075 176.519 -0.039 0.000 1.086 38 W CA -0.338 57.012 57.345 0.008 0.000 1.211 38 W CB 1.424 30.927 29.460 0.072 0.000 1.298 38 W HN 0.707 nan 8.180 nan 0.000 0.525 39 S N 1.909 117.738 115.700 0.216 0.000 2.595 39 S HA 0.776 5.243 4.470 -0.004 0.000 0.281 39 S C -1.408 173.158 174.600 -0.058 0.000 1.117 39 S CA -0.916 57.304 58.200 0.033 0.000 0.873 39 S CB 1.890 65.070 63.200 -0.033 0.000 1.108 39 S HN 0.632 nan 8.310 nan 0.000 0.477 40 C N 1.207 120.377 119.300 -0.217 0.000 2.701 40 C HA 0.775 5.233 4.460 -0.004 0.000 0.336 40 C C 1.133 175.973 174.990 -0.249 0.000 1.123 40 C CA 0.922 59.694 59.018 -0.409 0.000 1.326 40 C CB 0.234 27.436 27.740 -0.898 0.000 1.833 40 C HN 2.394 nan 8.230 nan 0.000 0.473 41 G N 3.532 112.216 108.800 -0.193 0.000 2.225 41 G HA2 0.159 4.117 3.960 -0.004 0.000 0.267 41 G HA3 0.159 4.117 3.960 -0.004 0.000 0.267 41 G C 1.292 176.136 174.900 -0.092 0.000 1.024 41 G CA 1.310 46.336 45.100 -0.123 0.000 0.784 41 G HN 2.832 nan 8.290 nan 0.000 0.507 42 G N -1.796 106.950 108.800 -0.089 0.000 2.143 42 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.249 42 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.249 42 G C 0.221 175.082 174.900 -0.065 0.000 0.981 42 G CA 0.928 45.988 45.100 -0.067 0.000 0.665 42 G HN 1.187 nan 8.290 nan 0.000 0.528 43 R N -0.167 120.283 120.500 -0.082 0.000 2.561 43 R HA 0.487 4.824 4.340 -0.004 0.000 0.297 43 R C 0.109 176.351 176.300 -0.096 0.000 0.969 43 R CA -0.941 55.115 56.100 -0.073 0.000 0.879 43 R CB 1.752 32.012 30.300 -0.067 0.000 1.178 43 R HN 0.189 nan 8.270 nan 0.000 0.445 44 K N 3.080 123.418 120.400 -0.104 0.000 2.448 44 K HA 0.073 4.390 4.320 -0.004 0.000 0.278 44 K C -0.115 176.321 176.600 -0.273 0.000 1.009 44 K CA -0.087 56.082 56.287 -0.197 0.000 0.995 44 K CB 0.523 32.840 32.500 -0.306 0.000 0.917 44 K HN 0.397 nan 8.250 nan 0.000 0.481 45 I N 5.430 125.878 120.570 -0.204 0.000 2.371 45 I HA 0.091 4.259 4.170 -0.004 0.000 0.290 45 I C 0.212 176.190 176.117 -0.231 0.000 1.028 45 I CA -0.201 60.992 61.300 -0.179 0.000 1.345 45 I CB 0.822 38.805 38.000 -0.028 0.000 1.407 45 I HN 0.596 nan 8.210 nan 0.000 0.501 46 H N 3.911 122.952 119.070 -0.047 0.000 2.504 46 H HA 0.186 4.740 4.556 -0.004 0.000 0.322 46 H C 0.052 175.383 175.328 0.005 0.000 1.055 46 H CA -0.285 55.758 56.048 -0.007 0.000 1.231 46 H CB 1.911 31.659 29.762 -0.023 0.000 1.417 46 H HN 0.491 nan 8.280 nan 0.000 0.472 47 S N 3.433 119.213 115.700 0.134 0.000 2.531 47 S HA 0.133 4.601 4.470 -0.004 0.000 0.279 47 S C -0.198 174.463 174.600 0.102 0.000 1.305 47 S CA -0.285 57.976 58.200 0.102 0.000 1.058 47 S CB 0.317 63.592 63.200 0.125 0.000 0.899 47 S HN 0.598 nan 8.310 nan 0.000 0.493 48 Q N 2.650 122.485 119.800 0.059 0.000 2.359 48 Q HA 0.245 4.583 4.340 -0.004 0.000 0.274 48 Q C 0.396 176.496 176.000 0.167 0.000 1.074 48 Q CA -0.724 55.130 55.803 0.085 0.000 0.810 48 Q CB 1.885 30.654 28.738 0.051 0.000 1.342 48 Q HN 0.752 nan 8.270 nan 0.000 0.427 49 E N 0.877 121.177 120.200 0.166 0.000 2.038 49 E HA -0.190 4.158 4.350 -0.004 0.000 0.195 49 E C -0.090 176.636 176.600 0.210 0.000 1.000 49 E CA 1.254 57.763 56.400 0.182 0.000 0.803 49 E CB 0.245 30.003 29.700 0.096 0.000 0.750 49 E HN 0.422 nan 8.360 nan 0.000 0.448 50 Q N -0.201 119.678 119.800 0.133 0.000 2.306 50 Q HA 0.430 4.768 4.340 -0.004 0.000 0.241 50 Q C 0.119 176.183 176.000 0.106 0.000 0.948 50 Q CA 0.036 55.908 55.803 0.115 0.000 0.886 50 Q CB 1.636 30.414 28.738 0.067 0.000 1.227 50 Q HN 0.287 nan 8.270 nan 0.000 0.457 51 G N 0.515 109.372 108.800 0.095 0.000 2.541 51 G HA2 -0.178 3.779 3.960 -0.004 0.000 0.686 51 G HA3 -0.178 3.779 3.960 -0.004 0.000 0.686 51 G C -0.312 174.595 174.900 0.012 0.000 1.286 51 G CA -0.769 44.364 45.100 0.054 0.000 0.894 51 G HN 0.647 nan 8.290 nan 0.000 0.575 52 R N -0.981 119.510 120.500 -0.015 0.000 2.290 52 R HA 0.261 4.599 4.340 -0.004 0.000 0.197 52 R C 0.111 176.155 176.300 -0.427 0.000 0.913 52 R CA 0.348 56.366 56.100 -0.138 0.000 1.040 52 R CB 0.362 30.560 30.300 -0.170 0.000 0.992 52 R HN 0.277 nan 8.270 nan 0.000 0.500 53 F N 0.772 120.484 119.950 -0.398 0.000 2.415 53 F HA 0.308 4.834 4.527 -0.002 0.000 0.348 53 F C 0.020 175.411 175.800 -0.681 0.000 1.119 53 F CA -0.647 57.130 58.000 -0.371 0.000 1.069 53 F CB 1.149 40.043 39.000 -0.177 0.000 1.124 53 F HN -0.079 nan 8.300 nan 0.000 0.472 54 H N 3.237 122.346 119.070 0.066 0.000 2.679 54 H HA 0.677 5.230 4.556 -0.005 0.000 0.360 54 H C -0.952 174.378 175.328 0.003 0.000 1.105 54 H CA -0.703 55.368 56.048 0.037 0.000 1.196 54 H CB 2.045 31.805 29.762 -0.002 0.000 1.636 54 H HN 0.430 nan 8.280 nan 0.000 0.531 55 I N 2.292 122.944 120.570 0.138 0.000 2.499 55 I HA 0.266 4.434 4.170 -0.004 0.000 0.288 55 I C -0.853 175.344 176.117 0.134 0.000 1.048 55 I CA -0.628 60.734 61.300 0.103 0.000 1.062 55 I CB 2.054 40.133 38.000 0.132 0.000 1.238 55 I HN 0.529 nan 8.210 nan 0.000 0.426 56 E N 5.322 125.598 120.200 0.127 0.000 2.155 56 E HA 0.418 4.765 4.350 -0.004 0.000 0.264 56 E C -1.193 175.500 176.600 0.154 0.000 0.886 56 E CA -0.672 55.799 56.400 0.118 0.000 0.752 56 E CB 1.177 30.924 29.700 0.079 0.000 1.133 56 E HN 0.323 nan 8.360 nan 0.000 0.414 57 N N 1.702 120.497 118.700 0.158 0.000 2.342 57 N HA 0.390 5.128 4.740 -0.004 0.000 0.293 57 N C -0.498 175.104 175.510 0.152 0.000 1.026 57 N CA -0.406 52.764 53.050 0.200 0.000 0.857 57 N CB 1.893 40.509 38.487 0.215 0.000 1.256 57 N HN 0.568 nan 8.380 nan 0.000 0.484 58 T N -2.682 111.956 114.554 0.140 0.000 2.735 58 T HA 0.251 4.599 4.350 -0.004 0.000 0.262 58 T C 0.866 175.630 174.700 0.107 0.000 0.955 58 T CA -0.490 61.658 62.100 0.081 0.000 1.022 58 T CB 0.703 69.578 68.868 0.012 0.000 1.455 58 T HN 0.408 nan 8.240 nan 0.000 0.583 59 D N 0.226 120.650 120.400 0.040 0.000 2.264 59 D HA -0.070 4.568 4.640 -0.004 0.000 0.208 59 D C 0.539 176.805 176.300 -0.057 0.000 0.966 59 D CA 1.360 55.396 54.000 0.059 0.000 0.864 59 D CB -0.243 40.574 40.800 0.027 0.000 0.933 59 D HN 0.769 nan 8.370 nan 0.000 0.499 60 D N -0.901 119.269 120.400 -0.384 0.000 2.615 60 D HA 0.221 4.859 4.640 -0.004 0.000 0.274 60 D C -0.223 175.422 176.300 -1.092 0.000 1.512 60 D CA -0.593 52.890 54.000 -0.863 0.000 0.803 60 D CB -0.465 40.112 40.800 -0.372 0.000 1.182 60 D HN 0.167 nan 8.370 nan 0.000 0.473 61 L N -0.019 120.697 121.223 -0.845 0.000 2.472 61 L HA 0.731 5.069 4.340 -0.004 0.000 0.260 61 L C -1.575 175.349 176.870 0.090 0.000 0.963 61 L CA -0.060 54.571 54.840 -0.347 0.000 0.829 61 L CB 2.552 44.528 42.059 -0.138 0.000 1.348 61 L HN -0.015 nan 8.230 nan 0.000 0.408 62 T N 2.110 116.848 114.554 0.306 0.000 2.861 62 T HA 0.795 5.143 4.350 -0.004 0.000 0.287 62 T C -1.082 173.817 174.700 0.332 0.000 1.003 62 T CA -0.153 62.196 62.100 0.414 0.000 0.977 62 T CB 1.060 70.283 68.868 0.591 0.000 0.996 62 T HN 0.721 nan 8.240 nan 0.000 0.448 63 T N 5.207 119.901 114.554 0.234 0.000 2.809 63 T HA 0.557 4.905 4.350 -0.004 0.000 0.284 63 T C -1.029 173.678 174.700 0.011 0.000 0.992 63 T CA -0.577 61.592 62.100 0.115 0.000 0.957 63 T CB 1.160 70.064 68.868 0.059 0.000 0.942 63 T HN 0.552 nan 8.240 nan 0.000 0.439 64 L N 4.922 126.040 121.223 -0.175 0.000 2.296 64 L HA 0.719 5.057 4.340 -0.004 0.000 0.286 64 L C -1.274 175.437 176.870 -0.265 0.000 1.023 64 L CA -0.494 54.105 54.840 -0.401 0.000 0.812 64 L CB 0.504 41.943 42.059 -1.033 0.000 1.223 64 L HN 0.640 nan 8.230 nan 0.000 0.421 65 I N 6.250 126.718 120.570 -0.170 0.000 2.465 65 I HA 0.441 4.608 4.170 -0.004 0.000 0.291 65 I C -0.777 175.221 176.117 -0.198 0.000 1.014 65 I CA -0.465 60.755 61.300 -0.133 0.000 1.093 65 I CB 1.902 39.888 38.000 -0.024 0.000 1.267 65 I HN 0.498 nan 8.210 nan 0.000 0.431 66 I N 6.288 126.681 120.570 -0.296 0.000 2.410 66 I HA 0.413 4.581 4.170 -0.004 0.000 0.286 66 I C -0.294 175.625 176.117 -0.330 0.000 1.009 66 I CA -0.445 60.543 61.300 -0.520 0.000 1.111 66 I CB 1.560 39.169 38.000 -0.650 0.000 1.262 66 I HN 0.423 nan 8.210 nan 0.000 0.443 67 M N 4.011 123.446 119.600 -0.276 0.000 2.342 67 M HA 0.215 4.693 4.480 -0.004 0.000 0.332 67 M C 0.217 176.427 176.300 -0.149 0.000 1.166 67 M CA -0.169 55.044 55.300 -0.144 0.000 1.086 67 M CB 0.534 33.108 32.600 -0.043 0.000 1.541 67 M HN 0.592 nan 8.290 nan 0.000 0.462 68 D N 1.596 121.940 120.400 -0.094 0.000 2.802 68 D HA -0.123 4.515 4.640 -0.004 0.000 0.229 68 D C -0.684 175.570 176.300 -0.078 0.000 1.203 68 D CA 0.255 54.214 54.000 -0.067 0.000 0.712 68 D CB -0.567 40.207 40.800 -0.043 0.000 0.973 68 D HN 0.455 nan 8.370 nan 0.000 0.407 69 V N -0.687 119.172 119.914 -0.090 0.000 2.763 69 V HA 0.275 4.393 4.120 -0.004 0.000 0.306 69 V C 0.648 176.723 176.094 -0.031 0.000 1.059 69 V CA 0.128 62.376 62.300 -0.088 0.000 1.138 69 V CB 1.005 32.775 31.823 -0.087 0.000 0.940 69 V HN 0.343 nan 8.190 nan 0.000 0.489 70 Q N 2.482 122.281 119.800 -0.002 0.000 2.351 70 Q HA 0.447 4.785 4.340 -0.004 0.000 0.273 70 Q C 0.549 176.577 176.000 0.046 0.000 1.077 70 Q CA -0.962 54.857 55.803 0.027 0.000 0.843 70 Q CB 2.491 31.255 28.738 0.043 0.000 1.367 70 Q HN 0.713 nan 8.270 nan 0.000 0.449 71 K N 0.672 121.097 120.400 0.043 0.000 2.152 71 K HA -0.265 4.053 4.320 -0.004 0.000 0.206 71 K C 1.841 178.480 176.600 0.064 0.000 1.048 71 K CA 1.901 58.217 56.287 0.049 0.000 0.933 71 K CB 0.023 32.547 32.500 0.040 0.000 0.721 71 K HN 0.595 nan 8.250 nan 0.000 0.447 72 Q N 0.571 120.413 119.800 0.069 0.000 2.437 72 Q HA -0.146 4.192 4.340 -0.004 0.000 0.210 72 Q C 0.478 176.549 176.000 0.118 0.000 0.972 72 Q CA 1.358 57.208 55.803 0.077 0.000 0.903 72 Q CB 0.094 28.874 28.738 0.069 0.000 0.967 72 Q HN 0.209 nan 8.270 nan 0.000 0.486 73 D N 1.391 121.888 120.400 0.161 0.000 2.323 73 D HA 0.050 4.688 4.640 -0.004 0.000 0.209 73 D C 0.711 177.179 176.300 0.280 0.000 0.973 73 D CA 0.833 54.997 54.000 0.274 0.000 0.874 73 D CB -0.194 40.753 40.800 0.246 0.000 0.930 73 D HN 0.396 nan 8.370 nan 0.000 0.521 74 G N -0.332 108.567 108.800 0.164 0.000 2.491 74 G HA2 0.436 4.394 3.960 -0.004 0.000 0.238 74 G HA3 0.436 4.394 3.960 -0.004 0.000 0.238 74 G C 0.524 175.502 174.900 0.129 0.000 1.277 74 G CA 0.473 45.653 45.100 0.133 0.000 0.851 74 G HN 0.368 nan 8.290 nan 0.000 0.573 75 G N -0.246 108.625 108.800 0.118 0.000 2.362 75 G HA2 0.370 4.328 3.960 -0.004 0.000 0.288 75 G HA3 0.370 4.328 3.960 -0.004 0.000 0.288 75 G C -1.458 173.503 174.900 0.102 0.000 1.305 75 G CA -0.711 44.414 45.100 0.042 0.000 0.910 75 G HN 1.141 nan 8.290 nan 0.000 0.518 76 L N 0.772 122.004 121.223 0.015 0.000 2.278 76 L HA 0.714 5.052 4.340 -0.004 0.000 0.287 76 L C -0.897 175.997 176.870 0.040 0.000 1.072 76 L CA -0.653 54.226 54.840 0.064 0.000 0.819 76 L CB -0.044 42.026 42.059 0.018 0.000 1.176 76 L HN 0.460 nan 8.230 nan 0.000 0.435 77 Y N 2.795 123.147 120.300 0.087 0.000 2.342 77 Y HA 0.537 5.085 4.550 -0.003 0.000 0.334 77 Y C 0.521 176.525 175.900 0.174 0.000 1.067 77 Y CA -0.637 57.568 58.100 0.175 0.000 1.128 77 Y CB 1.842 40.469 38.460 0.278 0.000 1.200 77 Y HN 0.482 nan 8.280 nan 0.000 0.464 78 T N 4.825 119.518 114.554 0.233 0.000 2.797 78 T HA 0.411 4.759 4.350 -0.004 0.000 0.279 78 T C -1.242 173.401 174.700 -0.093 0.000 0.991 78 T CA -0.570 61.564 62.100 0.056 0.000 0.979 78 T CB 0.874 69.733 68.868 -0.016 0.000 0.943 78 T HN 0.358 nan 8.240 nan 0.000 0.444 79 L N 3.509 124.506 121.223 -0.378 0.000 2.282 79 L HA 0.690 5.028 4.340 -0.004 0.000 0.288 79 L C -0.491 176.113 176.870 -0.444 0.000 1.033 79 L CA 0.201 54.563 54.840 -0.798 0.000 0.807 79 L CB 1.002 42.405 42.059 -1.093 0.000 1.209 79 L HN 0.565 nan 8.230 nan 0.000 0.423 80 S N 5.740 121.196 115.700 -0.406 0.000 2.526 80 S HA 0.771 5.239 4.470 -0.004 0.000 0.293 80 S C -0.854 173.567 174.600 -0.298 0.000 1.092 80 S CA -0.619 57.418 58.200 -0.272 0.000 0.980 80 S CB 1.541 64.629 63.200 -0.187 0.000 1.048 80 S HN 0.555 nan 8.310 nan 0.000 0.483 81 L N 1.797 122.865 121.223 -0.259 0.000 2.386 81 L HA 0.861 5.199 4.340 -0.004 0.000 0.271 81 L C 0.231 176.993 176.870 -0.180 0.000 0.993 81 L CA -0.716 53.956 54.840 -0.281 0.000 0.819 81 L CB 2.208 44.056 42.059 -0.351 0.000 1.294 81 L HN 0.809 nan 8.230 nan 0.000 0.414 82 G N 1.247 109.952 108.800 -0.158 0.000 2.638 82 G HA2 0.641 4.599 3.960 -0.004 0.000 0.302 82 G HA3 0.641 4.599 3.960 -0.004 0.000 0.302 82 G C -1.467 173.384 174.900 -0.081 0.000 1.365 82 G CA -0.329 44.710 45.100 -0.102 0.000 0.987 82 G HN 0.648 nan 8.290 nan 0.000 0.495 83 N N -0.337 118.332 118.700 -0.052 0.000 3.316 83 N HA 0.268 5.006 4.740 -0.004 0.000 0.300 83 N C 0.296 175.747 175.510 -0.099 0.000 1.567 83 N CA -0.837 52.186 53.050 -0.045 0.000 0.821 83 N CB 0.780 39.279 38.487 0.020 0.000 1.748 83 N HN 0.213 nan 8.380 nan 0.000 0.603 84 E N -1.024 119.051 120.200 -0.207 0.000 2.472 84 E HA 0.153 4.501 4.350 -0.004 0.000 0.200 84 E C -0.196 176.021 176.600 -0.638 0.000 1.046 84 E CA 1.009 57.137 56.400 -0.453 0.000 0.871 84 E CB -0.399 28.920 29.700 -0.635 0.000 0.806 84 E HN 0.510 nan 8.360 nan 0.000 0.533 85 F N -1.399 118.543 119.950 -0.014 0.000 2.746 85 F HA 0.481 5.006 4.527 -0.004 0.000 0.320 85 F C 0.958 176.748 175.800 -0.017 0.000 1.097 85 F CA 0.170 58.163 58.000 -0.012 0.000 1.195 85 F CB 1.214 40.210 39.000 -0.006 0.000 1.056 85 F HN -0.013 nan 8.300 nan 0.000 0.562 86 G N -0.200 108.653 108.800 0.088 0.000 2.343 86 G HA2 0.401 4.359 3.960 -0.004 0.000 0.289 86 G HA3 0.401 4.359 3.960 -0.004 0.000 0.289 86 G C -1.423 173.478 174.900 0.002 0.000 1.295 86 G CA -0.294 44.832 45.100 0.044 0.000 0.869 86 G HN 0.284 nan 8.290 nan 0.000 0.522 87 S N -0.850 114.842 115.700 -0.014 0.000 2.651 87 S HA 0.854 5.322 4.470 -0.004 0.000 0.279 87 S C -1.638 172.934 174.600 -0.047 0.000 1.148 87 S CA -0.377 57.797 58.200 -0.045 0.000 0.837 87 S CB 2.938 66.107 63.200 -0.053 0.000 1.138 87 S HN 1.087 nan 8.310 nan 0.000 0.478 88 D N -0.538 119.817 120.400 -0.075 0.000 2.609 88 D HA 0.715 5.352 4.640 -0.004 0.000 0.239 88 D C -1.427 174.812 176.300 -0.102 0.000 1.229 88 D CA -0.006 53.951 54.000 -0.072 0.000 0.808 88 D CB 2.398 43.162 40.800 -0.060 0.000 1.448 88 D HN 0.901 nan 8.370 nan 0.000 0.433 89 S N 0.312 115.960 115.700 -0.087 0.000 2.556 89 S HA 0.982 5.450 4.470 -0.004 0.000 0.271 89 S C -1.282 173.270 174.600 -0.081 0.000 1.135 89 S CA -0.614 57.522 58.200 -0.107 0.000 0.858 89 S CB 1.676 64.821 63.200 -0.092 0.000 1.114 89 S HN 0.838 nan 8.310 nan 0.000 0.468 90 A N 1.083 123.845 122.820 -0.095 0.000 2.594 90 A HA 0.958 5.276 4.320 -0.004 0.000 0.291 90 A C -0.307 177.258 177.584 -0.032 0.000 1.105 90 A CA -0.450 51.557 52.037 -0.050 0.000 0.694 90 A CB 1.349 20.326 19.000 -0.037 0.000 1.291 90 A HN 1.826 nan 8.150 nan 0.000 0.410 91 T N -2.011 112.556 114.554 0.022 0.000 2.907 91 T HA 0.733 5.081 4.350 -0.004 0.000 0.292 91 T C -1.075 173.694 174.700 0.114 0.000 1.043 91 T CA -0.671 61.472 62.100 0.073 0.000 1.003 91 T CB 1.383 70.288 68.868 0.062 0.000 1.084 91 T HN 1.953 nan 8.240 nan 0.000 0.483 92 V N 1.927 121.950 119.914 0.182 0.000 2.638 92 V HA 0.646 4.764 4.120 -0.004 0.000 0.306 92 V C -1.350 174.842 176.094 0.163 0.000 1.052 92 V CA -0.892 61.509 62.300 0.168 0.000 0.885 92 V CB 1.922 33.859 31.823 0.190 0.000 0.999 92 V HN 1.052 nan 8.190 nan 0.000 0.424 93 N N 6.111 124.866 118.700 0.092 0.000 2.426 93 N HA 0.468 5.206 4.740 -0.004 0.000 0.257 93 N C -0.827 174.590 175.510 -0.156 0.000 1.002 93 N CA -0.256 52.786 53.050 -0.013 0.000 0.942 93 N CB 0.799 39.277 38.487 -0.015 0.000 1.112 93 N HN 0.700 nan 8.380 nan 0.000 0.499 94 I N 3.929 124.417 120.570 -0.137 0.000 2.321 94 I HA 0.185 4.353 4.170 -0.004 0.000 0.291 94 I C -0.054 175.917 176.117 -0.242 0.000 0.998 94 I CA -0.643 60.576 61.300 -0.134 0.000 1.227 94 I CB 0.743 38.675 38.000 -0.114 0.000 1.368 94 I HN 0.335 nan 8.210 nan 0.000 0.466 95 H N 6.898 125.996 119.070 0.047 0.000 2.511 95 H HA 0.436 4.992 4.556 -0.000 0.000 0.328 95 H C -0.520 174.823 175.328 0.025 0.000 1.044 95 H CA -0.681 55.392 56.048 0.042 0.000 1.212 95 H CB 2.166 31.947 29.762 0.032 0.000 1.428 95 H HN 0.271 nan 8.280 nan 0.000 0.483 96 I N 3.544 124.189 120.570 0.124 0.000 2.336 96 I HA 0.253 4.421 4.170 -0.004 0.000 0.292 96 I C 0.703 176.861 176.117 0.070 0.000 0.991 96 I CA -0.554 60.790 61.300 0.073 0.000 1.227 96 I CB 0.984 39.016 38.000 0.053 0.000 1.366 96 I HN 0.375 nan 8.210 nan 0.000 0.466 97 R N 3.649 124.178 120.500 0.048 0.000 2.265 97 R HA 0.386 4.724 4.340 -0.004 0.000 0.319 97 R C 0.559 176.873 176.300 0.023 0.000 1.006 97 R CA -0.375 55.745 56.100 0.034 0.000 0.880 97 R CB 1.177 31.491 30.300 0.023 0.000 1.077 97 R HN 0.606 nan 8.270 nan 0.000 0.454 98 S N 0.000 115.714 115.700 0.023 0.000 2.498 98 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 98 S CA 0.000 58.211 58.200 0.017 0.000 1.107 98 S CB 0.000 63.209 63.200 0.016 0.000 0.593 98 S HN 0.000 nan 8.310 nan 0.000 0.517