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 3l7w_1_A DATA FIRST_RESID 2 DATA SEQUENCE YYPVSALLIE YLILAIVSKH DSYGYDISQT IKLIASIKES TLYPILKKLE DATA SEQUENCE KAGYLSTYTQ EHQGRRRKYY HLTDSGEKHL VYLTKEWSVY KXTIDGIVEG DATA SEQUENCE RIRHD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.802 175.900 -0.164 0.000 1.272 2 Y CA 0.000 57.985 58.100 -0.192 0.000 1.940 2 Y CB 0.000 38.222 38.460 -0.396 0.000 1.050 3 Y N 4.898 125.230 120.300 0.054 0.000 2.411 3 Y HA 0.430 5.008 4.550 0.047 0.000 0.333 3 Y C -1.749 174.127 175.900 -0.040 0.000 1.186 3 Y CA -2.033 56.048 58.100 -0.032 0.000 1.381 3 Y CB -0.462 38.081 38.460 0.139 0.000 1.273 3 Y HN 0.064 nan 8.280 nan 0.000 0.546 4 P HA 0.240 nan 4.420 nan 0.000 0.274 4 P C -1.173 176.165 177.300 0.063 0.000 1.246 4 P CA -0.458 62.667 63.100 0.043 0.000 0.795 4 P CB 0.927 32.636 31.700 0.016 0.000 1.006 5 V N 1.074 120.996 119.914 0.012 0.000 2.357 5 V HA 0.246 4.395 4.120 0.047 0.000 0.284 5 V C 0.690 176.762 176.094 -0.036 0.000 1.018 5 V CA -0.546 61.741 62.300 -0.022 0.000 0.841 5 V CB 0.904 32.691 31.823 -0.059 0.000 0.991 5 V HN 0.787 nan 8.190 nan 0.000 0.437 6 S N 4.359 120.035 115.700 -0.039 0.000 2.584 6 S HA 0.406 4.905 4.470 0.047 0.000 0.270 6 S C 1.518 176.087 174.600 -0.053 0.000 1.346 6 S CA 0.149 58.327 58.200 -0.036 0.000 1.018 6 S CB 1.438 64.619 63.200 -0.033 0.000 0.899 6 S HN 1.090 nan 8.310 nan 0.000 0.542 7 A N 1.773 124.572 122.820 -0.036 0.000 1.917 7 A HA -0.044 4.305 4.320 0.047 0.000 0.219 7 A C 2.174 179.733 177.584 -0.042 0.000 1.182 7 A CA 1.612 53.627 52.037 -0.037 0.000 0.633 7 A CB -1.118 17.872 19.000 -0.017 0.000 0.819 7 A HN 0.862 nan 8.150 nan 0.000 0.448 8 L N -1.052 120.149 121.223 -0.035 0.000 2.083 8 L HA -0.171 4.197 4.340 0.047 0.000 0.209 8 L C 2.607 179.435 176.870 -0.071 0.000 1.083 8 L CA 1.144 55.963 54.840 -0.035 0.000 0.752 8 L CB -0.463 41.576 42.059 -0.033 0.000 0.899 8 L HN 0.416 nan 8.230 nan 0.000 0.433 9 L N -0.462 120.696 121.223 -0.109 0.000 2.109 9 L HA -0.191 4.177 4.340 0.047 0.000 0.207 9 L C 2.541 179.330 176.870 -0.135 0.000 1.086 9 L CA 0.751 55.501 54.840 -0.150 0.000 0.760 9 L CB -0.078 41.852 42.059 -0.215 0.000 0.910 9 L HN 0.231 nan 8.230 nan 0.000 0.437 10 I N 0.002 120.496 120.570 -0.126 0.000 2.208 10 I HA -0.313 3.886 4.170 0.047 0.000 0.245 10 I C 2.321 178.352 176.117 -0.144 0.000 1.097 10 I CA 1.554 62.767 61.300 -0.146 0.000 1.363 10 I CB -0.920 37.007 38.000 -0.122 0.000 1.051 10 I HN 0.385 nan 8.210 nan 0.000 0.413 11 E N 0.045 120.192 120.200 -0.089 0.000 2.031 11 E HA -0.274 4.104 4.350 0.047 0.000 0.193 11 E C 2.206 178.767 176.600 -0.065 0.000 0.994 11 E CA 1.403 57.767 56.400 -0.060 0.000 0.800 11 E CB -0.390 29.314 29.700 0.008 0.000 0.752 11 E HN 0.399 nan 8.360 nan 0.000 0.447 12 Y N 1.744 121.911 120.300 -0.220 0.000 2.069 12 Y HA -0.288 4.292 4.550 0.051 0.000 0.278 12 Y C 1.946 177.682 175.900 -0.274 0.000 1.175 12 Y CA 1.586 59.522 58.100 -0.275 0.000 1.134 12 Y CB -0.618 37.633 38.460 -0.347 0.000 0.965 12 Y HN -0.027 nan 8.280 nan 0.000 0.498 13 L N -0.653 120.319 121.223 -0.418 0.000 2.012 13 L HA -0.264 4.105 4.340 0.047 0.000 0.210 13 L C 2.596 179.240 176.870 -0.376 0.000 1.073 13 L CA 1.714 56.255 54.840 -0.498 0.000 0.748 13 L CB -0.659 41.172 42.059 -0.379 0.000 0.891 13 L HN 0.242 nan 8.230 nan 0.000 0.431 14 I N -0.766 119.630 120.570 -0.290 0.000 2.127 14 I HA -0.327 3.871 4.170 0.047 0.000 0.241 14 I C 2.401 178.374 176.117 -0.241 0.000 1.075 14 I CA 1.151 62.287 61.300 -0.274 0.000 1.334 14 I CB -0.255 37.587 38.000 -0.262 0.000 1.040 14 I HN 0.177 nan 8.210 nan 0.000 0.405 15 L N 0.719 121.828 121.223 -0.190 0.000 2.042 15 L HA -0.202 4.166 4.340 0.047 0.000 0.210 15 L C 2.652 179.410 176.870 -0.186 0.000 1.076 15 L CA 2.168 56.923 54.840 -0.141 0.000 0.749 15 L CB -1.397 40.610 42.059 -0.087 0.000 0.893 15 L HN 0.239 nan 8.230 nan 0.000 0.432 16 A N -0.704 121.945 122.820 -0.286 0.000 1.902 16 A HA -0.167 4.181 4.320 0.047 0.000 0.217 16 A C 2.335 179.758 177.584 -0.268 0.000 1.181 16 A CA 1.694 53.542 52.037 -0.315 0.000 0.623 16 A CB -0.628 18.044 19.000 -0.545 0.000 0.818 16 A HN 0.376 nan 8.150 nan 0.000 0.443 17 I N -0.387 120.007 120.570 -0.293 0.000 2.202 17 I HA -0.195 4.004 4.170 0.047 0.000 0.242 17 I C 2.233 178.174 176.117 -0.292 0.000 1.091 17 I CA 1.113 62.239 61.300 -0.290 0.000 1.368 17 I CB -0.261 37.560 38.000 -0.299 0.000 1.058 17 I HN 0.137 nan 8.210 nan 0.000 0.410 18 V N 0.806 120.580 119.914 -0.234 0.000 2.626 18 V HA -0.226 3.922 4.120 0.047 0.000 0.252 18 V C 2.592 178.602 176.094 -0.140 0.000 1.067 18 V CA 1.945 64.143 62.300 -0.170 0.000 1.081 18 V CB -0.741 31.024 31.823 -0.096 0.000 0.686 18 V HN 0.604 nan 8.190 nan 0.000 0.468 19 S N -0.101 115.513 115.700 -0.143 0.000 2.423 19 S HA -0.238 4.260 4.470 0.047 0.000 0.231 19 S C 1.983 176.538 174.600 -0.074 0.000 1.014 19 S CA 1.571 59.710 58.200 -0.101 0.000 0.965 19 S CB -0.276 62.870 63.200 -0.089 0.000 0.785 19 S HN 0.637 nan 8.310 nan 0.000 0.495 20 K N 1.371 121.697 120.400 -0.123 0.000 1.984 20 K HA -0.104 4.245 4.320 0.047 0.000 0.209 20 K C 0.376 176.998 176.600 0.036 0.000 1.046 20 K CA 1.602 57.848 56.287 -0.068 0.000 0.934 20 K CB -0.087 32.337 32.500 -0.126 0.000 0.717 20 K HN 0.863 nan 8.250 nan 0.000 0.438 21 H N -1.740 117.343 119.070 0.022 0.000 3.012 21 H HA 0.326 4.916 4.556 0.058 0.000 0.367 21 H C -1.441 173.956 175.328 0.114 0.000 1.211 21 H CA -1.282 54.812 56.048 0.075 0.000 1.139 21 H CB 0.473 30.281 29.762 0.076 0.000 1.838 21 H HN -0.104 nan 8.280 nan 0.000 0.550 22 D N 1.141 121.757 120.400 0.359 0.000 2.571 22 D HA 0.269 4.938 4.640 0.047 0.000 0.231 22 D C -0.225 176.358 176.300 0.472 0.000 1.133 22 D CA 0.908 55.161 54.000 0.422 0.000 0.862 22 D CB 0.394 41.531 40.800 0.562 0.000 1.179 22 D HN 0.664 nan 8.370 nan 0.000 0.474 23 S N 0.593 116.464 115.700 0.285 0.000 2.556 23 S HA 0.542 5.041 4.470 0.047 0.000 0.271 23 S C -0.811 173.695 174.600 -0.157 0.000 1.135 23 S CA -1.150 57.064 58.200 0.024 0.000 0.858 23 S CB 0.807 63.895 63.200 -0.186 0.000 1.114 23 S HN 0.406 nan 8.310 nan 0.000 0.468 24 Y N -0.125 119.938 120.300 -0.395 0.000 2.326 24 Y HA 0.754 5.322 4.550 0.031 0.000 0.324 24 Y C 1.494 177.404 175.900 0.017 0.000 1.291 24 Y CA -0.536 57.371 58.100 -0.323 0.000 1.348 24 Y CB -0.338 37.770 38.460 -0.587 0.000 1.294 24 Y HN 0.734 nan 8.280 nan 0.000 0.525 25 G N 0.174 109.221 108.800 0.412 0.000 2.446 25 G HA2 -0.365 3.624 3.960 0.047 0.000 0.217 25 G HA3 -0.365 3.624 3.960 0.047 0.000 0.217 25 G C 1.315 176.336 174.900 0.201 0.000 1.168 25 G CA 1.123 46.379 45.100 0.260 0.000 0.771 25 G HN 0.893 nan 8.290 nan 0.000 0.551 26 Y N 1.400 121.905 120.300 0.340 0.000 2.207 26 Y HA -0.155 4.418 4.550 0.038 0.000 0.287 26 Y C 2.437 178.386 175.900 0.082 0.000 1.156 26 Y CA 2.022 60.277 58.100 0.258 0.000 1.182 26 Y CB -0.164 38.485 38.460 0.314 0.000 0.979 26 Y HN 0.273 nan 8.280 nan 0.000 0.521 27 D N 0.129 120.509 120.400 -0.033 0.000 2.097 27 D HA -0.196 4.472 4.640 0.047 0.000 0.195 27 D C 2.051 178.170 176.300 -0.302 0.000 0.989 27 D CA 1.930 55.750 54.000 -0.300 0.000 0.827 27 D CB -0.299 40.079 40.800 -0.704 0.000 0.966 27 D HN 0.494 nan 8.370 nan 0.000 0.456 28 I N -0.065 120.330 120.570 -0.292 0.000 2.179 28 I HA -0.243 3.955 4.170 0.047 0.000 0.242 28 I C 2.535 178.477 176.117 -0.292 0.000 1.088 28 I CA 1.124 62.245 61.300 -0.298 0.000 1.357 28 I CB -0.371 37.427 38.000 -0.337 0.000 1.051 28 I HN 0.015 nan 8.210 nan 0.000 0.409 29 S N 0.318 115.842 115.700 -0.293 0.000 2.356 29 S HA -0.243 4.255 4.470 0.047 0.000 0.223 29 S C 2.129 176.565 174.600 -0.272 0.000 1.032 29 S CA 1.318 59.360 58.200 -0.263 0.000 1.005 29 S CB -0.224 62.867 63.200 -0.182 0.000 0.867 29 S HN 0.357 nan 8.310 nan 0.000 0.449 30 Q N 0.403 119.970 119.800 -0.387 0.000 2.135 30 Q HA -0.076 4.293 4.340 0.047 0.000 0.204 30 Q C 2.325 178.195 176.000 -0.217 0.000 0.981 30 Q CA 1.916 57.511 55.803 -0.348 0.000 0.856 30 Q CB -1.277 27.179 28.738 -0.471 0.000 0.902 30 Q HN 0.612 nan 8.270 nan 0.000 0.425 31 T N 0.873 115.299 114.554 -0.213 0.000 2.978 31 T HA 0.088 4.466 4.350 0.047 0.000 0.262 31 T C 1.933 176.533 174.700 -0.167 0.000 1.063 31 T CA 0.287 62.285 62.100 -0.170 0.000 1.140 31 T CB 0.039 68.799 68.868 -0.178 0.000 0.886 31 T HN 0.177 nan 8.240 nan 0.000 0.470 32 I N 0.674 121.129 120.570 -0.191 0.000 2.439 32 I HA -0.074 4.124 4.170 0.047 0.000 0.251 32 I C 2.350 178.385 176.117 -0.136 0.000 1.139 32 I CA 1.087 62.280 61.300 -0.178 0.000 1.438 32 I CB -0.193 37.687 38.000 -0.200 0.000 1.085 32 I HN 0.129 nan 8.210 nan 0.000 0.427 33 K N 0.340 120.663 120.400 -0.129 0.000 2.442 33 K HA -0.142 4.206 4.320 0.047 0.000 0.198 33 K C 1.843 178.400 176.600 -0.072 0.000 1.044 33 K CA 0.726 56.958 56.287 -0.093 0.000 0.948 33 K CB 0.037 32.482 32.500 -0.091 0.000 0.762 33 K HN 0.134 nan 8.250 nan 0.000 0.472 34 L N 0.355 121.529 121.223 -0.082 0.000 2.131 34 L HA -0.106 4.262 4.340 0.047 0.000 0.210 34 L C 1.865 178.709 176.870 -0.044 0.000 1.092 34 L CA 1.570 56.374 54.840 -0.059 0.000 0.759 34 L CB -0.143 41.876 42.059 -0.067 0.000 0.903 34 L HN 0.186 nan 8.230 nan 0.000 0.435 35 I N -2.500 118.036 120.570 -0.057 0.000 4.456 35 I HA 0.341 4.539 4.170 0.047 0.000 0.329 35 I C 0.525 176.623 176.117 -0.032 0.000 1.313 35 I CA -0.067 61.212 61.300 -0.035 0.000 1.205 35 I CB 0.511 38.482 38.000 -0.048 0.000 1.179 35 I HN 0.008 nan 8.210 nan 0.000 0.419 36 A N 0.028 122.816 122.820 -0.055 0.000 2.355 36 A HA 0.737 5.086 4.320 0.047 0.000 0.324 36 A C -0.485 177.073 177.584 -0.044 0.000 1.117 36 A CA -0.378 51.629 52.037 -0.051 0.000 0.785 36 A CB 1.207 20.161 19.000 -0.076 0.000 1.254 36 A HN 0.113 nan 8.150 nan 0.000 0.453 37 S N 1.407 117.086 115.700 -0.034 0.000 2.466 37 S HA 0.508 5.006 4.470 0.047 0.000 0.313 37 S C -0.552 174.030 174.600 -0.028 0.000 1.078 37 S CA -0.112 58.071 58.200 -0.028 0.000 1.115 37 S CB -0.465 62.722 63.200 -0.022 0.000 1.006 37 S HN 0.579 nan 8.310 nan 0.000 0.487 38 I N 2.924 123.476 120.570 -0.031 0.000 2.619 38 I HA 0.462 4.660 4.170 0.047 0.000 0.292 38 I C -0.978 175.133 176.117 -0.010 0.000 1.100 38 I CA -0.806 60.477 61.300 -0.028 0.000 1.043 38 I CB 1.549 39.518 38.000 -0.051 0.000 1.239 38 I HN 0.293 nan 8.210 nan 0.000 0.420 39 K N 5.764 126.169 120.400 0.008 0.000 2.154 39 K HA 0.233 4.581 4.320 0.047 0.000 0.264 39 K C 0.743 177.385 176.600 0.070 0.000 1.008 39 K CA -0.639 55.669 56.287 0.034 0.000 0.937 39 K CB 0.853 33.372 32.500 0.033 0.000 1.002 39 K HN 0.531 nan 8.250 nan 0.000 0.469 40 E N 0.678 120.951 120.200 0.123 0.000 2.130 40 E HA -0.211 4.168 4.350 0.047 0.000 0.196 40 E C 1.630 178.387 176.600 0.261 0.000 0.998 40 E CA 1.806 58.370 56.400 0.274 0.000 0.806 40 E CB -0.284 29.563 29.700 0.244 0.000 0.738 40 E HN 0.657 nan 8.360 nan 0.000 0.459 41 S N 0.306 116.083 115.700 0.128 0.000 2.507 41 S HA -0.058 4.440 4.470 0.047 0.000 0.235 41 S C 1.850 176.501 174.600 0.084 0.000 0.988 41 S CA 1.318 59.574 58.200 0.093 0.000 0.944 41 S CB -0.214 63.015 63.200 0.049 0.000 0.762 41 S HN 0.159 nan 8.310 nan 0.000 0.526 42 T N 1.615 116.212 114.554 0.070 0.000 3.034 42 T HA 0.302 4.681 4.350 0.047 0.000 0.248 42 T C 1.582 176.292 174.700 0.016 0.000 1.040 42 T CA 0.026 62.147 62.100 0.035 0.000 1.107 42 T CB -0.158 68.716 68.868 0.010 0.000 0.932 42 T HN 0.209 nan 8.240 nan 0.000 0.474 43 L N 0.197 121.427 121.223 0.012 0.000 2.023 43 L HA -0.007 4.361 4.340 0.047 0.000 0.205 43 L C 2.089 178.862 176.870 -0.161 0.000 1.073 43 L CA 1.916 56.687 54.840 -0.115 0.000 0.745 43 L CB -0.590 41.355 42.059 -0.190 0.000 0.900 43 L HN 0.279 nan 8.230 nan 0.000 0.435 44 Y N 0.544 120.829 120.300 -0.025 0.000 2.224 44 Y HA -0.137 4.440 4.550 0.045 0.000 0.289 44 Y C -0.264 175.639 175.900 0.006 0.000 1.146 44 Y CA 1.528 59.627 58.100 -0.002 0.000 1.182 44 Y CB -1.837 36.644 38.460 0.035 0.000 0.983 44 Y HN 0.291 nan 8.280 nan 0.000 0.524 45 P HA -0.185 nan 4.420 nan 0.000 0.216 45 P C 1.377 178.695 177.300 0.029 0.000 1.150 45 P CA 1.649 64.795 63.100 0.077 0.000 0.837 45 P CB -0.058 31.678 31.700 0.060 0.000 0.786 46 I N -1.488 119.072 120.570 -0.016 0.000 2.202 46 I HA -0.223 3.976 4.170 0.047 0.000 0.242 46 I C 2.271 178.343 176.117 -0.075 0.000 1.091 46 I CA 1.269 62.542 61.300 -0.046 0.000 1.368 46 I CB -0.735 37.217 38.000 -0.080 0.000 1.058 46 I HN -0.103 nan 8.210 nan 0.000 0.410 47 L N 0.783 121.906 121.223 -0.167 0.000 2.021 47 L HA -0.300 4.068 4.340 0.047 0.000 0.215 47 L C 2.657 179.518 176.870 -0.015 0.000 1.074 47 L CA 1.746 56.438 54.840 -0.247 0.000 0.760 47 L CB -0.618 41.141 42.059 -0.500 0.000 0.889 47 L HN 0.240 nan 8.230 nan 0.000 0.433 48 K N 0.566 121.006 120.400 0.066 0.000 2.026 48 K HA -0.255 4.093 4.320 0.047 0.000 0.208 48 K C 2.250 178.892 176.600 0.070 0.000 1.048 48 K CA 1.655 58.009 56.287 0.113 0.000 0.929 48 K CB -0.075 32.492 32.500 0.110 0.000 0.713 48 K HN 0.093 nan 8.250 nan 0.000 0.439 49 K N 0.719 121.145 120.400 0.045 0.000 2.044 49 K HA -0.183 4.165 4.320 0.047 0.000 0.210 49 K C 2.040 178.664 176.600 0.041 0.000 1.049 49 K CA 1.731 58.039 56.287 0.035 0.000 0.927 49 K CB -0.157 32.364 32.500 0.035 0.000 0.713 49 K HN 0.198 nan 8.250 nan 0.000 0.443 50 L N 0.542 121.804 121.223 0.066 0.000 2.141 50 L HA -0.136 4.232 4.340 0.047 0.000 0.209 50 L C 2.687 179.608 176.870 0.084 0.000 1.094 50 L CA 1.331 56.251 54.840 0.134 0.000 0.763 50 L CB -0.406 41.729 42.059 0.127 0.000 0.908 50 L HN 0.430 nan 8.230 nan 0.000 0.437 51 E N 0.812 121.066 120.200 0.090 0.000 2.028 51 E HA -0.275 4.103 4.350 0.047 0.000 0.191 51 E C 2.252 178.858 176.600 0.011 0.000 0.988 51 E CA 1.158 57.617 56.400 0.098 0.000 0.799 51 E CB 0.040 29.840 29.700 0.166 0.000 0.755 51 E HN 0.245 nan 8.360 nan 0.000 0.447 52 K N 0.139 120.540 120.400 0.001 0.000 2.074 52 K HA -0.166 4.182 4.320 0.047 0.000 0.209 52 K C 1.866 178.396 176.600 -0.115 0.000 1.048 52 K CA 1.347 57.613 56.287 -0.035 0.000 0.926 52 K CB -0.213 32.276 32.500 -0.018 0.000 0.713 52 K HN 0.188 nan 8.250 nan 0.000 0.444 53 A N -0.148 122.557 122.820 -0.192 0.000 2.209 53 A HA 0.112 4.460 4.320 0.047 0.000 0.212 53 A C 1.416 178.612 177.584 -0.646 0.000 1.158 53 A CA 1.242 53.028 52.037 -0.417 0.000 0.742 53 A CB -0.373 18.334 19.000 -0.488 0.000 0.790 53 A HN 0.620 nan 8.150 nan 0.000 0.472 54 G N -2.648 105.923 108.800 -0.382 0.000 2.175 54 G HA2 -0.318 3.671 3.960 0.047 0.000 0.244 54 G HA3 -0.318 3.671 3.960 0.047 0.000 0.244 54 G C 0.592 175.397 174.900 -0.158 0.000 0.982 54 G CA 0.572 45.520 45.100 -0.253 0.000 0.641 54 G HN 0.448 nan 8.290 nan 0.000 0.527 55 Y N -0.045 120.268 120.300 0.023 0.000 2.395 55 Y HA 0.474 5.052 4.550 0.047 0.000 0.293 55 Y C 1.748 177.685 175.900 0.060 0.000 1.123 55 Y CA 0.444 58.569 58.100 0.042 0.000 1.227 55 Y CB 0.134 38.630 38.460 0.059 0.000 1.012 55 Y HN 0.289 nan 8.280 nan 0.000 0.552 56 L N 0.234 121.582 121.223 0.208 0.000 2.365 56 L HA 0.462 4.831 4.340 0.047 0.000 0.273 56 L C 0.011 177.010 176.870 0.215 0.000 1.000 56 L CA -0.889 54.080 54.840 0.215 0.000 0.819 56 L CB 1.908 44.120 42.059 0.255 0.000 1.284 56 L HN -0.120 nan 8.230 nan 0.000 0.418 57 S N 0.383 116.239 115.700 0.260 0.000 2.681 57 S HA 0.873 5.371 4.470 0.047 0.000 0.299 57 S C -0.304 174.440 174.600 0.239 0.000 1.113 57 S CA -0.557 57.783 58.200 0.234 0.000 1.013 57 S CB 2.027 65.377 63.200 0.250 0.000 1.076 57 S HN 0.656 nan 8.310 nan 0.000 0.534 58 T N -0.838 113.802 114.554 0.145 0.000 2.906 58 T HA 0.780 5.159 4.350 0.047 0.000 0.295 58 T C -1.102 173.670 174.700 0.120 0.000 1.061 58 T CA -0.754 61.343 62.100 -0.006 0.000 1.000 58 T CB 1.106 69.862 68.868 -0.187 0.000 1.103 58 T HN 1.152 nan 8.240 nan 0.000 0.486 59 Y N -1.641 118.664 120.300 0.007 0.000 2.638 59 Y HA 0.773 5.350 4.550 0.044 0.000 0.335 59 Y C -0.295 175.645 175.900 0.068 0.000 1.155 59 Y CA -1.286 56.826 58.100 0.020 0.000 1.046 59 Y CB 0.698 39.160 38.460 0.003 0.000 1.303 59 Y HN 0.934 nan 8.280 nan 0.000 0.460 60 T N -0.315 114.362 114.554 0.204 0.000 2.943 60 T HA 0.660 5.038 4.350 0.047 0.000 0.284 60 T C -0.847 174.019 174.700 0.275 0.000 1.015 60 T CA -0.627 61.569 62.100 0.161 0.000 1.042 60 T CB 2.085 71.010 68.868 0.096 0.000 1.055 60 T HN 0.931 nan 8.240 nan 0.000 0.500 61 Q N 0.070 120.028 119.800 0.263 0.000 2.403 61 Q HA 0.328 4.697 4.340 0.047 0.000 0.267 61 Q C -1.533 174.608 176.000 0.235 0.000 0.991 61 Q CA -0.490 55.443 55.803 0.216 0.000 0.906 61 Q CB 2.222 31.014 28.738 0.091 0.000 1.422 61 Q HN 0.749 nan 8.270 nan 0.000 0.400 62 E N 1.707 121.997 120.200 0.151 0.000 2.384 62 E HA 0.106 4.484 4.350 0.047 0.000 0.266 62 E C -1.771 174.959 176.600 0.216 0.000 1.012 62 E CA 0.324 56.803 56.400 0.132 0.000 0.901 62 E CB 0.723 30.462 29.700 0.067 0.000 0.967 62 E HN 0.532 nan 8.360 nan 0.000 0.435 63 H N 2.203 121.315 119.070 0.071 0.000 3.108 63 H HA 0.250 4.827 4.556 0.036 0.000 0.329 63 H C -0.314 175.012 175.328 -0.003 0.000 0.978 63 H CA -0.094 55.999 56.048 0.076 0.000 1.413 63 H CB 0.552 30.387 29.762 0.122 0.000 1.670 63 H HN 0.735 nan 8.280 nan 0.000 0.512 64 Q N 3.785 123.373 119.800 -0.353 0.000 2.468 64 Q HA -0.216 4.153 4.340 0.047 0.000 0.289 64 Q C 0.858 176.786 176.000 -0.120 0.000 1.299 64 Q CA 1.026 56.673 55.803 -0.260 0.000 0.838 64 Q CB -1.582 26.970 28.738 -0.311 0.000 1.195 64 Q HN 1.295 nan 8.270 nan 0.000 0.456 65 G N 0.182 108.939 108.800 -0.072 0.000 2.148 65 G HA2 -0.369 3.619 3.960 0.047 0.000 0.254 65 G HA3 -0.369 3.619 3.960 0.047 0.000 0.254 65 G C -0.025 174.856 174.900 -0.033 0.000 0.981 65 G CA 0.646 45.721 45.100 -0.042 0.000 0.670 65 G HN 0.646 nan 8.290 nan 0.000 0.528 66 R N -0.850 119.633 120.500 -0.029 0.000 2.621 66 R HA 0.710 5.078 4.340 0.047 0.000 0.284 66 R C 0.059 176.360 176.300 0.001 0.000 0.998 66 R CA -1.155 54.929 56.100 -0.027 0.000 0.895 66 R CB 1.151 31.416 30.300 -0.058 0.000 1.195 66 R HN 0.050 nan 8.270 nan 0.000 0.450 67 R N 3.365 123.870 120.500 0.008 0.000 2.421 67 R HA 0.217 4.586 4.340 0.047 0.000 0.305 67 R C -0.360 175.945 176.300 0.009 0.000 1.039 67 R CA -0.390 55.733 56.100 0.038 0.000 1.003 67 R CB 0.262 30.581 30.300 0.032 0.000 0.959 67 R HN 0.516 nan 8.270 nan 0.000 0.427 68 R N 1.997 122.525 120.500 0.045 0.000 2.668 68 R HA 0.261 4.629 4.340 0.047 0.000 0.279 68 R C 0.041 176.331 176.300 -0.018 0.000 0.976 68 R CA -0.897 55.157 56.100 -0.076 0.000 0.978 68 R CB 1.550 31.663 30.300 -0.312 0.000 1.133 68 R HN 0.436 nan 8.270 nan 0.000 0.484 69 K N 2.541 122.877 120.400 -0.106 0.000 2.284 69 K HA 0.162 4.511 4.320 0.047 0.000 0.287 69 K C -0.972 175.416 176.600 -0.354 0.000 1.081 69 K CA -0.108 56.068 56.287 -0.185 0.000 0.910 69 K CB 0.312 32.699 32.500 -0.189 0.000 1.088 69 K HN 0.355 nan 8.250 nan 0.000 0.478 70 Y N 2.985 122.979 120.300 -0.510 0.000 2.310 70 Y HA 0.209 4.782 4.550 0.037 0.000 0.326 70 Y C -0.422 175.084 175.900 -0.656 0.000 1.151 70 Y CA -0.179 57.584 58.100 -0.562 0.000 1.195 70 Y CB 0.875 38.767 38.460 -0.947 0.000 1.210 70 Y HN 0.429 nan 8.280 nan 0.000 0.483 71 Y N 1.036 121.326 120.300 -0.016 0.000 2.420 71 Y HA 0.425 5.002 4.550 0.044 0.000 0.334 71 Y C -0.315 175.696 175.900 0.185 0.000 1.094 71 Y CA -0.717 57.417 58.100 0.055 0.000 1.126 71 Y CB 1.401 39.861 38.460 0.000 0.000 1.217 71 Y HN 0.593 nan 8.280 nan 0.000 0.462 72 H N 1.995 121.231 119.070 0.278 0.000 2.759 72 H HA 0.414 4.997 4.556 0.045 0.000 0.354 72 H C -1.834 173.614 175.328 0.200 0.000 1.074 72 H CA -1.010 55.194 56.048 0.260 0.000 1.226 72 H CB 1.275 31.238 29.762 0.334 0.000 1.648 72 H HN 0.621 nan 8.280 nan 0.000 0.529 73 L N 5.365 126.325 121.223 -0.438 0.000 2.433 73 L HA 0.226 4.595 4.340 0.047 0.000 0.275 73 L C 0.360 177.033 176.870 -0.329 0.000 1.128 73 L CA 0.256 54.933 54.840 -0.272 0.000 0.875 73 L CB 0.017 41.958 42.059 -0.195 0.000 1.171 73 L HN 0.919 nan 8.230 nan 0.000 0.463 74 T N 0.148 114.697 114.554 -0.008 0.000 2.766 74 T HA 0.119 4.497 4.350 0.047 0.000 0.295 74 T C 0.953 175.704 174.700 0.084 0.000 1.024 74 T CA -0.402 61.758 62.100 0.101 0.000 1.018 74 T CB 0.528 69.486 68.868 0.150 0.000 1.002 74 T HN 0.604 nan 8.240 nan 0.000 0.532 75 D N 0.481 120.943 120.400 0.104 0.000 2.123 75 D HA -0.122 4.546 4.640 0.047 0.000 0.196 75 D C 2.204 178.572 176.300 0.113 0.000 0.992 75 D CA 1.511 55.566 54.000 0.091 0.000 0.833 75 D CB -0.629 40.221 40.800 0.084 0.000 0.954 75 D HN 0.596 nan 8.370 nan 0.000 0.455 76 S N -0.261 115.522 115.700 0.139 0.000 2.383 76 S HA -0.115 4.384 4.470 0.047 0.000 0.229 76 S C 2.029 176.823 174.600 0.323 0.000 1.030 76 S CA 1.714 60.036 58.200 0.203 0.000 1.002 76 S CB -0.435 62.867 63.200 0.171 0.000 0.829 76 S HN 0.372 nan 8.310 nan 0.000 0.467 77 G N 0.366 109.340 108.800 0.291 0.000 2.394 77 G HA2 -0.112 3.877 3.960 0.047 0.000 0.215 77 G HA3 -0.112 3.877 3.960 0.047 0.000 0.215 77 G C 1.327 176.290 174.900 0.106 0.000 1.165 77 G CA 0.639 45.890 45.100 0.252 0.000 0.784 77 G HN 0.578 nan 8.290 nan 0.000 0.535 78 E N 0.084 120.332 120.200 0.079 0.000 2.058 78 E HA -0.146 4.232 4.350 0.047 0.000 0.194 78 E C 2.357 178.992 176.600 0.060 0.000 0.997 78 E CA 1.206 57.633 56.400 0.045 0.000 0.801 78 E CB -0.097 29.625 29.700 0.037 0.000 0.746 78 E HN 0.418 nan 8.360 nan 0.000 0.450 79 K N 0.028 120.481 120.400 0.088 0.000 2.063 79 K HA -0.267 4.082 4.320 0.047 0.000 0.208 79 K C 2.236 178.904 176.600 0.112 0.000 1.048 79 K CA 1.755 58.099 56.287 0.095 0.000 0.928 79 K CB -0.156 32.407 32.500 0.104 0.000 0.713 79 K HN 0.107 nan 8.250 nan 0.000 0.442 80 H N 0.213 119.255 119.070 -0.046 0.000 2.389 80 H HA -0.100 4.484 4.556 0.047 0.000 0.299 80 H C 1.750 177.035 175.328 -0.072 0.000 1.081 80 H CA 1.565 57.515 56.048 -0.163 0.000 1.345 80 H CB -0.188 29.166 29.762 -0.679 0.000 1.393 80 H HN 0.214 nan 8.280 nan 0.000 0.520 81 L N -0.160 121.007 121.223 -0.092 0.000 2.083 81 L HA -0.108 4.260 4.340 0.047 0.000 0.209 81 L C 2.194 179.048 176.870 -0.027 0.000 1.083 81 L CA 1.237 56.030 54.840 -0.078 0.000 0.752 81 L CB -0.794 41.251 42.059 -0.024 0.000 0.899 81 L HN 0.189 nan 8.230 nan 0.000 0.433 82 V N -0.872 119.045 119.914 0.006 0.000 2.295 82 V HA -0.331 3.818 4.120 0.047 0.000 0.246 82 V C 2.293 178.385 176.094 -0.003 0.000 1.049 82 V CA 2.097 64.410 62.300 0.022 0.000 1.024 82 V CB -0.921 30.931 31.823 0.049 0.000 0.648 82 V HN 0.666 nan 8.190 nan 0.000 0.447 83 Y N 0.622 120.856 120.300 -0.111 0.000 2.097 83 Y HA -0.246 4.332 4.550 0.047 0.000 0.282 83 Y C 2.208 177.978 175.900 -0.217 0.000 1.152 83 Y CA 1.831 59.851 58.100 -0.133 0.000 1.136 83 Y CB -0.391 38.004 38.460 -0.108 0.000 0.975 83 Y HN 0.153 nan 8.280 nan 0.000 0.498 84 L N -0.808 120.156 121.223 -0.432 0.000 2.083 84 L HA -0.248 4.120 4.340 0.047 0.000 0.209 84 L C 2.344 178.762 176.870 -0.753 0.000 1.083 84 L CA 1.830 56.301 54.840 -0.615 0.000 0.752 84 L CB -1.054 40.738 42.059 -0.444 0.000 0.899 84 L HN 0.241 nan 8.230 nan 0.000 0.433 85 T N -0.489 113.825 114.554 -0.400 0.000 2.708 85 T HA -0.241 4.138 4.350 0.047 0.000 0.266 85 T C 1.922 176.523 174.700 -0.164 0.000 1.037 85 T CA 1.530 63.518 62.100 -0.187 0.000 1.146 85 T CB -0.137 68.794 68.868 0.105 0.000 0.865 85 T HN 0.264 nan 8.240 nan 0.000 0.435 86 K N 0.797 121.082 120.400 -0.192 0.000 2.009 86 K HA -0.189 4.160 4.320 0.047 0.000 0.210 86 K C 2.229 178.682 176.600 -0.245 0.000 1.049 86 K CA 1.434 57.615 56.287 -0.178 0.000 0.929 86 K CB -0.053 32.352 32.500 -0.158 0.000 0.714 86 K HN 0.118 nan 8.250 nan 0.000 0.440 87 E N 0.173 120.122 120.200 -0.418 0.000 2.153 87 E HA -0.212 4.167 4.350 0.047 0.000 0.194 87 E C 1.549 178.030 176.600 -0.198 0.000 0.988 87 E CA 0.851 57.028 56.400 -0.372 0.000 0.811 87 E CB -0.322 29.024 29.700 -0.591 0.000 0.746 87 E HN 0.566 nan 8.360 nan 0.000 0.466 88 W N 0.922 121.939 121.300 -0.473 0.000 2.381 88 W HA -0.169 4.521 4.660 0.049 0.000 0.301 88 W C 2.234 178.667 176.519 -0.143 0.000 1.205 88 W CA 1.513 58.631 57.345 -0.378 0.000 1.285 88 W CB -0.074 29.016 29.460 -0.617 0.000 1.133 88 W HN 0.047 nan 8.180 nan 0.000 0.521 89 S N 0.556 116.111 115.700 -0.241 0.000 2.348 89 S HA -0.200 4.299 4.470 0.047 0.000 0.221 89 S C 1.832 176.272 174.600 -0.267 0.000 1.033 89 S CA 1.904 59.934 58.200 -0.284 0.000 1.010 89 S CB -0.784 62.336 63.200 -0.133 0.000 0.891 89 S HN 0.093 nan 8.310 nan 0.000 0.442 90 V N 0.874 120.678 119.914 -0.183 0.000 2.287 90 V HA -0.177 3.971 4.120 0.047 0.000 0.248 90 V C 2.051 178.060 176.094 -0.142 0.000 1.053 90 V CA 2.321 64.537 62.300 -0.140 0.000 1.027 90 V CB -0.960 30.802 31.823 -0.102 0.000 0.646 90 V HN 0.677 nan 8.190 nan 0.000 0.447 91 Y N 1.054 121.182 120.300 -0.286 0.000 2.081 91 Y HA -0.198 4.381 4.550 0.048 0.000 0.280 91 Y C 1.826 177.491 175.900 -0.392 0.000 1.163 91 Y CA 1.454 59.382 58.100 -0.287 0.000 1.135 91 Y CB -0.171 38.136 38.460 -0.256 0.000 0.970 91 Y HN 0.180 nan 8.280 nan 0.000 0.498 95 I N 2.305 122.688 120.570 -0.311 0.000 2.127 95 I HA -0.175 4.023 4.170 0.047 0.000 0.241 95 I C 2.085 178.083 176.117 -0.197 0.000 1.075 95 I CA 1.720 62.842 61.300 -0.297 0.000 1.334 95 I CB -0.255 37.501 38.000 -0.407 0.000 1.040 95 I HN 0.239 nan 8.210 nan 0.000 0.405 96 D N 0.887 121.175 120.400 -0.186 0.000 2.144 96 D HA -0.125 4.544 4.640 0.047 0.000 0.199 96 D C 2.142 178.379 176.300 -0.105 0.000 0.984 96 D CA 1.477 55.398 54.000 -0.130 0.000 0.834 96 D CB -0.530 40.196 40.800 -0.125 0.000 0.955 96 D HN 0.405 nan 8.370 nan 0.000 0.465 97 G N 0.715 109.447 108.800 -0.113 0.000 2.418 97 G HA2 -0.193 3.795 3.960 0.047 0.000 0.217 97 G HA3 -0.193 3.795 3.960 0.047 0.000 0.217 97 G C 1.791 176.644 174.900 -0.078 0.000 1.158 97 G CA 0.266 45.313 45.100 -0.089 0.000 0.771 97 G HN 0.256 nan 8.290 nan 0.000 0.545 98 I N 0.244 120.760 120.570 -0.091 0.000 2.163 98 I HA -0.140 4.058 4.170 0.047 0.000 0.240 98 I C 2.800 178.881 176.117 -0.060 0.000 1.081 98 I CA 0.533 61.790 61.300 -0.072 0.000 1.353 98 I CB -0.326 37.623 38.000 -0.085 0.000 1.054 98 I HN 0.012 nan 8.210 nan 0.000 0.407 99 V N 0.805 120.676 119.914 -0.071 0.000 2.392 99 V HA -0.293 3.856 4.120 0.047 0.000 0.249 99 V C 2.056 178.125 176.094 -0.042 0.000 1.059 99 V CA 1.968 64.236 62.300 -0.054 0.000 1.051 99 V CB -0.629 31.159 31.823 -0.060 0.000 0.658 99 V HN 0.442 nan 8.190 nan 0.000 0.455 100 E N -1.002 119.169 120.200 -0.048 0.000 2.478 100 E HA 0.228 4.607 4.350 0.047 0.000 0.194 100 E C 1.677 178.256 176.600 -0.035 0.000 1.045 100 E CA 0.620 56.997 56.400 -0.039 0.000 0.868 100 E CB 0.456 30.131 29.700 -0.042 0.000 0.885 100 E HN 0.640 nan 8.360 nan 0.000 0.505 101 G N 1.044 109.821 108.800 -0.038 0.000 2.213 101 G HA2 -0.316 3.673 3.960 0.047 0.000 0.226 101 G HA3 -0.316 3.673 3.960 0.047 0.000 0.226 101 G C 1.045 175.922 174.900 -0.038 0.000 0.992 101 G CA 0.233 45.313 45.100 -0.033 0.000 0.632 101 G HN 0.180 nan 8.290 nan 0.000 0.511 102 R N -0.070 120.405 120.500 -0.042 0.000 2.075 102 R HA 0.181 4.550 4.340 0.047 0.000 0.232 102 R C 1.118 177.389 176.300 -0.048 0.000 1.126 102 R CA 1.135 57.209 56.100 -0.044 0.000 0.963 102 R CB -0.067 30.205 30.300 -0.046 0.000 0.858 102 R HN 0.459 nan 8.270 nan 0.000 0.435 103 I N 2.084 122.624 120.570 -0.050 0.000 2.312 103 I HA 0.195 4.394 4.170 0.047 0.000 0.291 103 I C -0.069 176.025 176.117 -0.038 0.000 1.031 103 I CA -0.312 60.958 61.300 -0.049 0.000 1.293 103 I CB 0.825 38.790 38.000 -0.058 0.000 1.403 103 I HN 0.022 nan 8.210 nan 0.000 0.484 104 R N 4.707 125.183 120.500 -0.041 0.000 2.668 104 R HA 0.315 4.683 4.340 0.047 0.000 0.272 104 R C -0.432 175.838 176.300 -0.050 0.000 1.019 104 R CA -0.904 55.175 56.100 -0.035 0.000 0.894 104 R CB 1.673 31.918 30.300 -0.092 0.000 1.228 104 R HN 0.663 nan 8.270 nan 0.000 0.460 105 H N 0.150 119.204 119.070 -0.027 0.000 2.895 105 H HA 0.312 4.897 4.556 0.047 0.000 0.371 105 H C 0.159 175.476 175.328 -0.019 0.000 1.219 105 H CA 0.884 56.918 56.048 -0.023 0.000 1.431 105 H CB 0.183 29.933 29.762 -0.020 0.000 1.414 105 H HN 0.848 nan 8.280 nan 0.000 0.617 106 D N 0.000 120.374 120.400 -0.044 0.000 6.856 106 D HA 0.000 4.668 4.640 0.047 0.000 0.175 106 D CA 0.000 53.953 54.000 -0.078 0.000 0.868 106 D CB 0.000 40.658 40.800 -0.236 0.000 0.688 106 D HN 0.000 nan 8.370 nan 0.000 0.683