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 1kpc_1_A DATA FIRST_RESID 16 DATA SEQUENCE DTIFGKIIRK EIPAKIIFED DRCLAFHDIS PQAPTHFLVI PKKHISQISV DATA SEQUENCE AEDDDESLLG HLMIVGKKCA ADLGLNKGYR MVVNEGSDGG QSVYHVHLHV DATA SEQUENCE LGGRQMHWPP G 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.357 176.300 0.094 0.000 2.045 16 D CA 0.000 54.017 54.000 0.028 0.000 0.868 16 D CB 0.000 nan 40.800 nan 0.000 0.688 17 T N -0.800 113.788 114.554 0.056 0.000 0.541 17 T HA -0.255 4.095 4.350 0.001 0.000 0.774 17 T C 1.321 176.037 174.700 0.027 0.000 0.992 17 T CA 2.675 64.790 62.100 0.025 0.000 4.077 17 T CB -1.586 67.282 68.868 0.000 0.000 2.303 17 T HN 1.753 nan 8.240 nan 0.000 0.398 18 I N -1.581 118.994 120.570 0.007 0.000 3.035 18 I HA 0.227 4.397 4.170 0.001 0.000 0.271 18 I C 2.336 178.544 176.117 0.153 0.000 1.190 18 I CA 0.846 62.172 61.300 0.044 0.000 1.472 18 I CB -1.799 36.217 38.000 0.027 0.000 1.116 18 I HN 0.514 nan 8.210 nan 0.000 0.443 19 F N 3.139 123.047 119.950 -0.070 0.000 2.069 19 F HA -0.009 4.519 4.527 0.001 0.000 0.298 19 F C 2.873 178.601 175.800 -0.120 0.000 1.113 19 F CA 1.307 59.227 58.000 -0.134 0.000 1.214 19 F CB -1.624 37.266 39.000 -0.183 0.000 0.978 19 F HN 0.179 nan 8.300 nan 0.000 0.474 20 G N -0.072 108.837 108.800 0.181 0.000 2.446 20 G HA2 -0.278 3.683 3.960 0.001 0.000 0.217 20 G HA3 -0.278 3.683 3.960 0.001 0.000 0.217 20 G C 1.711 176.627 174.900 0.027 0.000 1.168 20 G CA 0.866 46.029 45.100 0.105 0.000 0.771 20 G HN 0.339 nan 8.290 nan 0.000 0.551 21 K N -0.020 120.391 120.400 0.017 0.000 2.209 21 K HA 0.112 4.433 4.320 0.001 0.000 0.204 21 K C 2.261 178.823 176.600 -0.064 0.000 1.048 21 K CA 0.699 56.975 56.287 -0.018 0.000 0.940 21 K CB -0.118 32.374 32.500 -0.014 0.000 0.729 21 K HN 0.361 nan 8.250 nan 0.000 0.451 22 I N 0.661 121.166 120.570 -0.108 0.000 2.400 22 I HA -0.168 4.002 4.170 0.001 0.000 0.248 22 I C 2.132 178.115 176.117 -0.224 0.000 1.109 22 I CA 0.925 62.086 61.300 -0.231 0.000 1.425 22 I CB -0.097 37.617 38.000 -0.477 0.000 1.094 22 I HN 0.067 nan 8.210 nan 0.000 0.425 23 I N 0.541 121.007 120.570 -0.174 0.000 2.315 23 I HA -0.224 3.947 4.170 0.001 0.000 0.248 23 I C 2.292 178.364 176.117 -0.076 0.000 1.117 23 I CA 1.235 62.463 61.300 -0.120 0.000 1.404 23 I CB -0.347 37.615 38.000 -0.064 0.000 1.071 23 I HN 0.124 nan 8.210 nan 0.000 0.419 24 R N 0.982 121.449 120.500 -0.056 0.000 2.339 24 R HA -0.085 4.256 4.340 0.001 0.000 0.199 24 R C 0.437 176.706 176.300 -0.052 0.000 1.018 24 R CA 0.194 56.270 56.100 -0.040 0.000 1.036 24 R CB -0.029 30.257 30.300 -0.023 0.000 0.899 24 R HN 0.094 nan 8.270 nan 0.000 0.473 25 K N -0.434 119.920 120.400 -0.078 0.000 3.130 25 K HA -0.256 4.065 4.320 0.001 0.000 0.282 25 K C 0.540 177.105 176.600 -0.059 0.000 1.145 25 K CA 1.144 57.384 56.287 -0.078 0.000 0.831 25 K CB -1.329 31.134 32.500 -0.063 0.000 1.226 25 K HN 0.376 nan 8.250 nan 0.000 0.478 26 E N 0.010 120.178 120.200 -0.053 0.000 2.031 26 E HA -0.095 4.255 4.350 0.001 0.000 0.193 26 E C 1.045 177.620 176.600 -0.042 0.000 0.994 26 E CA 1.559 57.936 56.400 -0.039 0.000 0.800 26 E CB 0.050 29.732 29.700 -0.031 0.000 0.752 26 E HN 0.632 nan 8.360 nan 0.000 0.447 27 I N -0.897 119.640 120.570 -0.054 0.000 2.493 27 I HA 0.408 4.578 4.170 0.001 0.000 0.298 27 I C -2.580 173.492 176.117 -0.076 0.000 0.998 27 I CA -2.850 58.418 61.300 -0.053 0.000 1.137 27 I CB 1.891 39.865 38.000 -0.043 0.000 1.310 27 I HN -0.215 nan 8.210 nan 0.000 0.445 28 P HA 0.204 nan 4.420 nan 0.000 0.264 28 P C -0.879 176.386 177.300 -0.058 0.000 1.193 28 P CA 0.075 63.146 63.100 -0.050 0.000 0.763 28 P CB 1.095 32.781 31.700 -0.022 0.000 0.810 29 A N 3.629 126.411 122.820 -0.064 0.000 2.515 29 A HA 0.509 4.829 4.320 0.001 0.000 0.296 29 A C -0.266 177.358 177.584 0.066 0.000 1.094 29 A CA -0.760 51.256 52.037 -0.036 0.000 0.718 29 A CB 1.438 20.269 19.000 -0.282 0.000 1.307 29 A HN 0.333 nan 8.150 nan 0.000 0.408 30 K N 2.247 122.759 120.400 0.187 0.000 2.222 30 K HA 0.256 4.577 4.320 0.001 0.000 0.243 30 K C -0.568 176.190 176.600 0.263 0.000 1.160 30 K CA 0.166 56.591 56.287 0.229 0.000 1.090 30 K CB -0.382 32.289 32.500 0.285 0.000 1.694 30 K HN 0.599 nan 8.250 nan 0.000 0.361 31 I N 3.397 124.058 120.570 0.152 0.000 2.578 31 I HA -0.055 4.116 4.170 0.001 0.000 0.286 31 I C 1.580 177.725 176.117 0.048 0.000 1.126 31 I CA 0.141 61.504 61.300 0.105 0.000 1.380 31 I CB 0.244 38.265 38.000 0.035 0.000 1.408 31 I HN 0.345 nan 8.210 nan 0.000 0.532 32 I N 6.056 126.609 120.570 -0.029 0.000 2.585 32 I HA 0.073 4.243 4.170 0.001 0.000 0.254 32 I C 0.393 176.528 176.117 0.030 0.000 1.129 32 I CA 0.781 62.014 61.300 -0.112 0.000 1.455 32 I CB 0.173 37.894 38.000 -0.465 0.000 1.111 32 I HN 0.464 nan 8.210 nan 0.000 0.433 33 F N 0.524 120.401 119.950 -0.122 0.000 2.678 33 F HA 0.546 5.074 4.527 0.001 0.000 0.308 33 F C -1.236 174.548 175.800 -0.027 0.000 1.118 33 F CA -0.653 57.298 58.000 -0.082 0.000 0.959 33 F CB 1.569 40.496 39.000 -0.121 0.000 1.305 33 F HN -0.171 nan 8.300 nan 0.000 0.443 34 E N 3.215 122.658 120.200 -1.262 0.000 2.352 34 E HA 0.440 4.791 4.350 0.001 0.000 0.280 34 E C -2.291 173.690 176.600 -1.033 0.000 0.930 34 E CA -0.645 55.204 56.400 -0.919 0.000 0.765 34 E CB 2.139 31.614 29.700 -0.374 0.000 1.219 34 E HN 0.728 nan 8.360 nan 0.000 0.434 35 D N 1.980 122.078 120.400 -0.504 0.000 2.677 35 D HA 0.039 4.680 4.640 0.001 0.000 0.298 35 D C 0.461 176.730 176.300 -0.052 0.000 1.250 35 D CA -0.347 53.538 54.000 -0.191 0.000 0.888 35 D CB 0.265 41.103 40.800 0.064 0.000 1.397 35 D HN 0.511 nan 8.370 nan 0.000 0.461 36 D N 0.133 120.521 120.400 -0.020 0.000 2.239 36 D HA -0.256 4.385 4.640 0.001 0.000 0.202 36 D C 1.129 177.429 176.300 0.000 0.000 0.993 36 D CA 1.232 55.222 54.000 -0.016 0.000 0.874 36 D CB 0.043 40.831 40.800 -0.020 0.000 0.922 36 D HN 0.585 nan 8.370 nan 0.000 0.464 37 R N 0.048 120.562 120.500 0.022 0.000 2.225 37 R HA 0.262 4.603 4.340 0.001 0.000 0.194 37 R C 1.156 177.552 176.300 0.160 0.000 0.957 37 R CA 0.488 56.610 56.100 0.037 0.000 1.042 37 R CB 0.053 30.257 30.300 -0.160 0.000 1.004 37 R HN 0.379 nan 8.270 nan 0.000 0.509 38 C N -1.035 118.410 119.300 0.241 0.000 3.323 38 C HA 0.804 5.264 4.460 0.001 0.000 0.324 38 C C -1.485 173.608 174.990 0.171 0.000 1.428 38 C CA -1.438 57.726 59.018 0.242 0.000 1.368 38 C CB 1.482 29.424 27.740 0.337 0.000 1.731 38 C HN 0.244 nan 8.230 nan 0.000 0.455 39 L N 1.753 123.075 121.223 0.165 0.000 2.409 39 L HA 0.797 5.137 4.340 0.001 0.000 0.272 39 L C -0.173 176.845 176.870 0.247 0.000 0.980 39 L CA -0.491 54.447 54.840 0.163 0.000 0.826 39 L CB 1.471 43.585 42.059 0.092 0.000 1.268 39 L HN 1.311 nan 8.230 nan 0.000 0.407 40 A N 5.034 128.009 122.820 0.257 0.000 2.304 40 A HA 0.827 5.148 4.320 0.001 0.000 0.314 40 A C -1.261 176.394 177.584 0.119 0.000 1.187 40 A CA -0.357 51.757 52.037 0.129 0.000 0.810 40 A CB 0.292 19.357 19.000 0.107 0.000 1.183 40 A HN 0.646 nan 8.150 nan 0.000 0.487 41 F N -0.028 119.893 119.950 -0.048 0.000 2.599 41 F HA 0.546 5.073 4.527 0.001 0.000 0.311 41 F C -0.245 175.545 175.800 -0.017 0.000 1.076 41 F CA -1.186 56.772 58.000 -0.071 0.000 0.937 41 F CB 0.829 39.802 39.000 -0.044 0.000 1.282 41 F HN 0.527 nan 8.300 nan 0.000 0.460 42 H N 1.716 120.871 119.070 0.142 0.000 2.886 42 H HA 0.022 4.578 4.556 0.001 0.000 0.329 42 H C -0.546 174.811 175.328 0.048 0.000 1.044 42 H CA 0.560 56.673 56.048 0.107 0.000 1.456 42 H CB 0.909 30.735 29.762 0.107 0.000 1.464 42 H HN 0.636 nan 8.280 nan 0.000 0.573 43 D N 3.863 124.273 120.400 0.017 0.000 2.346 43 D HA -0.035 4.605 4.640 0.001 0.000 0.260 43 D C 1.630 177.934 176.300 0.008 0.000 1.252 43 D CA -0.246 53.659 54.000 -0.159 0.000 0.895 43 D CB 0.419 40.711 40.800 -0.847 0.000 1.097 43 D HN 0.588 nan 8.370 nan 0.000 0.489 44 I N 1.059 121.683 120.570 0.089 0.000 2.657 44 I HA -0.169 4.002 4.170 0.001 0.000 0.261 44 I C 0.381 176.547 176.117 0.083 0.000 1.212 44 I CA 0.646 62.007 61.300 0.100 0.000 1.453 44 I CB -0.126 37.941 38.000 0.113 0.000 1.092 44 I HN 0.042 nan 8.210 nan 0.000 0.452 45 S N 3.045 118.794 115.700 0.081 0.000 2.062 45 S HA 0.408 4.879 4.470 0.001 0.000 0.163 45 S C -2.326 172.375 174.600 0.169 0.000 1.612 45 S CA -1.146 57.115 58.200 0.102 0.000 1.251 45 S CB -0.115 63.142 63.200 0.095 0.000 1.174 45 S HN 0.259 nan 8.310 nan 0.000 0.428 46 P HA 0.095 nan 4.420 nan 0.000 0.266 46 P C -0.269 177.184 177.300 0.254 0.000 1.195 46 P CA 0.078 63.400 63.100 0.369 0.000 0.768 46 P CB 0.735 32.573 31.700 0.231 0.000 0.838 47 Q N 0.313 120.218 119.800 0.176 0.000 2.179 47 Q HA 0.466 4.807 4.340 0.001 0.000 0.213 47 Q C 0.190 176.143 176.000 -0.077 0.000 0.833 47 Q CA -0.101 55.687 55.803 -0.025 0.000 0.990 47 Q CB 0.949 29.602 28.738 -0.141 0.000 1.132 47 Q HN 0.641 nan 8.270 nan 0.000 0.493 48 A N -0.285 122.518 122.820 -0.028 0.000 2.597 48 A HA 0.515 4.836 4.320 0.001 0.000 0.292 48 A C -2.363 175.251 177.584 0.050 0.000 1.057 48 A CA -0.945 51.079 52.037 -0.021 0.000 0.674 48 A CB 0.614 19.570 19.000 -0.074 0.000 1.278 48 A HN -0.169 nan 8.150 nan 0.000 0.416 49 P HA -0.140 nan 4.420 nan 0.000 0.220 49 P C 0.483 177.844 177.300 0.102 0.000 1.155 49 P CA 2.098 65.237 63.100 0.064 0.000 0.880 49 P CB 0.165 31.896 31.700 0.052 0.000 0.790 50 T N -1.309 113.327 114.554 0.136 0.000 2.881 50 T HA 0.341 4.691 4.350 0.001 0.000 0.291 50 T C -1.053 173.811 174.700 0.273 0.000 0.990 50 T CA -0.516 61.721 62.100 0.229 0.000 0.976 50 T CB 0.950 69.959 68.868 0.235 0.000 0.970 50 T HN 0.076 nan 8.240 nan 0.000 0.438 51 H N 3.557 122.766 119.070 0.231 0.000 3.018 51 H HA 0.560 5.116 4.556 0.001 0.000 0.334 51 H C -1.466 173.999 175.328 0.229 0.000 0.983 51 H CA -1.115 55.014 56.048 0.134 0.000 1.363 51 H CB 0.800 30.617 29.762 0.092 0.000 1.668 51 H HN 0.613 nan 8.280 nan 0.000 0.513 52 F N 3.255 123.296 119.950 0.152 0.000 2.675 52 F HA 0.682 5.210 4.527 0.001 0.000 0.324 52 F C -2.178 173.503 175.800 -0.198 0.000 1.106 52 F CA -1.302 56.597 58.000 -0.169 0.000 0.970 52 F CB 1.396 40.180 39.000 -0.360 0.000 1.385 52 F HN 0.238 nan 8.300 nan 0.000 0.489 53 L N 2.151 123.199 121.223 -0.293 0.000 2.386 53 L HA 0.708 5.048 4.340 0.001 0.000 0.271 53 L C -1.251 175.421 176.870 -0.330 0.000 0.993 53 L CA -1.289 53.300 54.840 -0.419 0.000 0.819 53 L CB 2.178 43.864 42.059 -0.623 0.000 1.294 53 L HN 0.549 nan 8.230 nan 0.000 0.414 54 V N 4.403 124.209 119.914 -0.179 0.000 2.334 54 V HA 0.470 4.590 4.120 0.001 0.000 0.281 54 V C -0.060 176.003 176.094 -0.052 0.000 1.016 54 V CA -0.465 61.803 62.300 -0.053 0.000 0.832 54 V CB 1.496 33.312 31.823 -0.012 0.000 0.999 54 V HN 0.607 nan 8.190 nan 0.000 0.439 55 I N 3.483 124.035 120.570 -0.029 0.000 2.646 55 I HA 0.790 4.961 4.170 0.001 0.000 0.299 55 I C -2.699 173.496 176.117 0.130 0.000 1.036 55 I CA -2.772 58.540 61.300 0.020 0.000 1.074 55 I CB 3.033 40.891 38.000 -0.237 0.000 1.258 55 I HN 0.341 nan 8.210 nan 0.000 0.430 56 P HA 0.216 nan 4.420 nan 0.000 0.280 56 P C -0.499 176.965 177.300 0.273 0.000 1.244 56 P CA -0.289 62.955 63.100 0.240 0.000 0.784 56 P CB 1.657 33.471 31.700 0.191 0.000 0.913 57 K N 1.651 122.159 120.400 0.180 0.000 2.097 57 K HA -0.119 4.202 4.320 0.001 0.000 0.206 57 K C 1.162 177.897 176.600 0.226 0.000 1.049 57 K CA 1.171 57.554 56.287 0.160 0.000 0.933 57 K CB -0.095 32.461 32.500 0.093 0.000 0.717 57 K HN 0.413 nan 8.250 nan 0.000 0.442 58 K N 1.364 121.867 120.400 0.172 0.000 2.401 58 K HA -0.065 4.256 4.320 0.001 0.000 0.278 58 K C -0.684 175.989 176.600 0.122 0.000 1.018 58 K CA -0.011 56.360 56.287 0.141 0.000 0.981 58 K CB 0.439 32.982 32.500 0.073 0.000 0.933 58 K HN 0.093 nan 8.250 nan 0.000 0.477 59 H N 5.479 124.564 119.070 0.026 0.000 2.800 59 H HA 0.213 4.770 4.556 0.001 0.000 0.291 59 H C -0.681 174.535 175.328 -0.186 0.000 1.076 59 H CA -0.006 55.962 56.048 -0.132 0.000 1.452 59 H CB 0.294 30.071 29.762 0.024 0.000 1.461 59 H HN 0.474 nan 8.280 nan 0.000 0.488 60 I N 4.302 124.527 120.570 -0.576 0.000 2.468 60 I HA -0.024 4.147 4.170 0.001 0.000 0.284 60 I C 1.372 177.253 176.117 -0.392 0.000 1.038 60 I CA -0.372 60.750 61.300 -0.297 0.000 1.083 60 I CB 2.032 39.911 38.000 -0.202 0.000 1.223 60 I HN 0.555 nan 8.210 nan 0.000 0.443 61 S N 4.388 119.983 115.700 -0.174 0.000 2.356 61 S HA -0.148 4.323 4.470 0.001 0.000 0.223 61 S C 0.563 175.076 174.600 -0.146 0.000 1.032 61 S CA 0.780 58.924 58.200 -0.093 0.000 1.005 61 S CB -0.321 62.936 63.200 0.094 0.000 0.867 61 S HN 0.779 nan 8.310 nan 0.000 0.449 62 Q N -1.184 118.519 119.800 -0.162 0.000 2.377 62 Q HA 0.598 4.939 4.340 0.001 0.000 0.279 62 Q C 0.156 176.084 176.000 -0.120 0.000 1.049 62 Q CA -0.805 54.886 55.803 -0.187 0.000 0.825 62 Q CB 1.221 29.776 28.738 -0.306 0.000 1.401 62 Q HN 0.014 nan 8.270 nan 0.000 0.404 63 I N 2.147 122.657 120.570 -0.101 0.000 2.315 63 I HA -0.313 3.857 4.170 0.001 0.000 0.251 63 I C 1.945 178.028 176.117 -0.058 0.000 1.125 63 I CA 2.464 63.724 61.300 -0.068 0.000 1.392 63 I CB -0.052 37.914 38.000 -0.057 0.000 1.065 63 I HN 0.845 nan 8.210 nan 0.000 0.424 64 S N -0.222 115.437 115.700 -0.069 0.000 2.400 64 S HA -0.155 4.316 4.470 0.001 0.000 0.232 64 S C 1.692 176.268 174.600 -0.040 0.000 1.025 64 S CA 1.177 59.346 58.200 -0.051 0.000 0.993 64 S CB -1.281 61.883 63.200 -0.060 0.000 0.808 64 S HN 0.484 nan 8.310 nan 0.000 0.478 65 V N -1.453 118.433 119.914 -0.048 0.000 3.342 65 V HA 0.728 4.849 4.120 0.001 0.000 0.322 65 V C 0.462 176.538 176.094 -0.029 0.000 1.370 65 V CA -0.535 61.746 62.300 -0.032 0.000 1.170 65 V CB -0.918 30.890 31.823 -0.026 0.000 1.101 65 V HN 0.527 nan 8.190 nan 0.000 0.442 66 A N 0.900 123.700 122.820 -0.032 0.000 2.409 66 A HA 0.519 4.840 4.320 0.001 0.000 0.267 66 A C 0.392 177.967 177.584 -0.014 0.000 1.127 66 A CA -0.318 51.703 52.037 -0.026 0.000 0.795 66 A CB 0.001 18.985 19.000 -0.027 0.000 1.061 66 A HN 0.706 nan 8.150 nan 0.000 0.502 67 E N 1.421 121.615 120.200 -0.009 0.000 2.371 67 E HA 0.067 4.418 4.350 0.001 0.000 0.257 67 E C -0.184 176.415 176.600 -0.002 0.000 1.134 67 E CA -0.564 55.833 56.400 -0.004 0.000 0.919 67 E CB 0.570 30.270 29.700 -0.001 0.000 1.025 67 E HN 0.649 nan 8.360 nan 0.000 0.438 68 D N 1.137 121.536 120.400 -0.000 0.000 2.178 68 D HA -0.140 4.500 4.640 0.001 0.000 0.201 68 D C 0.806 177.108 176.300 0.003 0.000 0.980 68 D CA 1.051 55.052 54.000 0.001 0.000 0.842 68 D CB -0.062 40.739 40.800 0.002 0.000 0.948 68 D HN 0.360 nan 8.370 nan 0.000 0.472 69 D N 0.687 121.088 120.400 0.003 0.000 2.312 69 D HA -0.085 4.556 4.640 0.001 0.000 0.211 69 D C 1.071 177.374 176.300 0.005 0.000 0.964 69 D CA 0.475 54.478 54.000 0.004 0.000 0.877 69 D CB -0.025 40.776 40.800 0.003 0.000 0.924 69 D HN 0.124 nan 8.370 nan 0.000 0.515 70 D N 0.869 121.271 120.400 0.004 0.000 2.350 70 D HA -0.117 4.524 4.640 0.001 0.000 0.216 70 D C 1.782 178.089 176.300 0.012 0.000 0.968 70 D CA 0.270 54.273 54.000 0.006 0.000 0.894 70 D CB -0.031 40.769 40.800 0.000 0.000 0.909 70 D HN 0.409 nan 8.370 nan 0.000 0.520 71 E N 0.430 120.637 120.200 0.011 0.000 2.095 71 E HA -0.248 4.103 4.350 0.001 0.000 0.212 71 E C 1.708 178.324 176.600 0.027 0.000 1.044 71 E CA 1.740 58.149 56.400 0.016 0.000 0.857 71 E CB 0.017 29.724 29.700 0.012 0.000 0.764 71 E HN 0.011 nan 8.360 nan 0.000 0.462 72 S N -0.173 115.543 115.700 0.026 0.000 2.447 72 S HA -0.116 4.355 4.470 0.001 0.000 0.233 72 S C 1.628 176.270 174.600 0.070 0.000 1.006 72 S CA 0.797 59.021 58.200 0.039 0.000 0.957 72 S CB -0.209 63.004 63.200 0.023 0.000 0.773 72 S HN 0.295 nan 8.310 nan 0.000 0.507 73 L N 1.778 123.036 121.223 0.059 0.000 2.023 73 L HA 0.101 4.442 4.340 0.001 0.000 0.205 73 L C 1.851 178.804 176.870 0.138 0.000 1.073 73 L CA 1.553 56.451 54.840 0.097 0.000 0.745 73 L CB -0.773 41.318 42.059 0.053 0.000 0.900 73 L HN 0.244 nan 8.230 nan 0.000 0.435 74 L N -0.194 121.075 121.223 0.076 0.000 2.021 74 L HA -0.207 4.133 4.340 0.001 0.000 0.215 74 L C 2.505 179.406 176.870 0.052 0.000 1.074 74 L CA 1.614 56.486 54.840 0.052 0.000 0.760 74 L CB -1.564 40.510 42.059 0.026 0.000 0.889 74 L HN 0.502 nan 8.230 nan 0.000 0.433 75 G N -1.722 107.113 108.800 0.059 0.000 2.443 75 G HA2 -0.297 3.664 3.960 0.001 0.000 0.219 75 G HA3 -0.297 3.664 3.960 0.001 0.000 0.219 75 G C 1.324 176.261 174.900 0.061 0.000 1.131 75 G CA 0.882 46.010 45.100 0.048 0.000 0.775 75 G HN 0.460 nan 8.290 nan 0.000 0.547 76 H N 0.687 119.762 119.070 0.009 0.000 2.357 76 H HA 0.075 4.632 4.556 0.001 0.000 0.301 76 H C 2.463 177.793 175.328 0.003 0.000 1.082 76 H CA 1.325 57.380 56.048 0.012 0.000 1.342 76 H CB -0.250 29.531 29.762 0.032 0.000 1.389 76 H HN 0.249 nan 8.280 nan 0.000 0.511 77 L N -0.412 120.799 121.223 -0.020 0.000 2.042 77 L HA -0.215 4.125 4.340 0.001 0.000 0.210 77 L C 2.629 179.423 176.870 -0.127 0.000 1.076 77 L CA 1.371 56.163 54.840 -0.081 0.000 0.749 77 L CB -0.549 41.517 42.059 0.012 0.000 0.893 77 L HN 0.400 nan 8.230 nan 0.000 0.432 78 M N -0.440 119.114 119.600 -0.076 0.000 2.080 78 M HA -0.218 4.263 4.480 0.001 0.000 0.260 78 M C 2.420 178.666 176.300 -0.090 0.000 1.068 78 M CA 1.758 57.022 55.300 -0.060 0.000 1.109 78 M CB -0.502 32.087 32.600 -0.019 0.000 1.342 78 M HN 0.227 nan 8.290 nan 0.000 0.405 79 I N -0.322 120.175 120.570 -0.121 0.000 2.315 79 I HA -0.182 3.989 4.170 0.001 0.000 0.248 79 I C 2.496 178.467 176.117 -0.244 0.000 1.117 79 I CA 1.132 62.348 61.300 -0.140 0.000 1.404 79 I CB -1.057 36.876 38.000 -0.111 0.000 1.071 79 I HN 0.098 nan 8.210 nan 0.000 0.419 80 V N 1.274 120.958 119.914 -0.385 0.000 2.343 80 V HA -0.194 3.927 4.120 0.001 0.000 0.247 80 V C 2.708 178.598 176.094 -0.340 0.000 1.051 80 V CA 2.042 64.017 62.300 -0.541 0.000 1.036 80 V CB -1.346 30.081 31.823 -0.659 0.000 0.654 80 V HN 0.496 nan 8.190 nan 0.000 0.451 81 G N 0.877 109.563 108.800 -0.191 0.000 2.476 81 G HA2 -0.367 3.594 3.960 0.001 0.000 0.218 81 G HA3 -0.367 3.594 3.960 0.001 0.000 0.218 81 G C 1.520 176.332 174.900 -0.146 0.000 1.164 81 G CA 1.359 46.407 45.100 -0.086 0.000 0.768 81 G HN 0.650 nan 8.290 nan 0.000 0.560 82 K N 0.549 120.863 120.400 -0.144 0.000 2.211 82 K HA 0.050 4.371 4.320 0.001 0.000 0.203 82 K C 2.221 178.758 176.600 -0.104 0.000 1.050 82 K CA 1.433 57.663 56.287 -0.096 0.000 0.945 82 K CB -0.139 32.386 32.500 0.042 0.000 0.732 82 K HN 0.275 nan 8.250 nan 0.000 0.451 83 K N 0.315 120.621 120.400 -0.158 0.000 2.044 83 K HA -0.012 4.308 4.320 0.001 0.000 0.204 83 K C 2.231 178.721 176.600 -0.184 0.000 1.049 83 K CA 1.428 57.614 56.287 -0.169 0.000 0.945 83 K CB -0.284 32.069 32.500 -0.245 0.000 0.724 83 K HN 0.184 nan 8.250 nan 0.000 0.440 84 C N 0.923 120.074 119.300 -0.250 0.000 2.425 84 C HA -0.077 4.384 4.460 0.001 0.000 0.277 84 C C 2.876 177.734 174.990 -0.220 0.000 1.280 84 C CA 0.831 59.660 59.018 -0.315 0.000 1.744 84 C CB -0.920 26.475 27.740 -0.576 0.000 1.989 84 C HN 0.532 nan 8.230 nan 0.000 0.491 85 A N 0.417 123.191 122.820 -0.076 0.000 1.933 85 A HA 0.107 4.427 4.320 0.001 0.000 0.218 85 A C 2.328 179.891 177.584 -0.035 0.000 1.175 85 A CA 1.961 53.954 52.037 -0.073 0.000 0.628 85 A CB -0.685 17.984 19.000 -0.552 0.000 0.814 85 A HN 0.572 nan 8.150 nan 0.000 0.444 86 A N -0.345 122.456 122.820 -0.032 0.000 1.970 86 A HA -0.066 4.255 4.320 0.001 0.000 0.216 86 A C 1.716 179.298 177.584 -0.003 0.000 1.170 86 A CA 1.526 53.576 52.037 0.021 0.000 0.645 86 A CB -0.406 18.609 19.000 0.025 0.000 0.816 86 A HN 0.402 nan 8.150 nan 0.000 0.447 87 D N 0.336 120.708 120.400 -0.046 0.000 2.178 87 D HA -0.098 4.542 4.640 0.001 0.000 0.201 87 D C 1.560 177.842 176.300 -0.030 0.000 0.980 87 D CA 0.916 54.887 54.000 -0.048 0.000 0.842 87 D CB -0.196 40.549 40.800 -0.092 0.000 0.948 87 D HN 0.426 nan 8.370 nan 0.000 0.472 88 L N -0.511 120.693 121.223 -0.032 0.000 2.627 88 L HA 0.168 4.508 4.340 0.001 0.000 0.233 88 L C 1.276 178.174 176.870 0.047 0.000 1.144 88 L CA 0.365 55.213 54.840 0.013 0.000 0.892 88 L CB -0.450 41.625 42.059 0.027 0.000 1.039 88 L HN 0.083 nan 8.230 nan 0.000 0.442 89 G N 0.881 109.705 108.800 0.040 0.000 2.147 89 G HA2 -0.279 3.682 3.960 0.001 0.000 0.244 89 G HA3 -0.279 3.682 3.960 0.001 0.000 0.244 89 G C 0.449 175.394 174.900 0.075 0.000 1.005 89 G CA -0.168 44.962 45.100 0.050 0.000 0.713 89 G HN 0.351 nan 8.290 nan 0.000 0.515 90 L N 0.925 122.209 121.223 0.102 0.000 2.912 90 L HA 0.097 4.437 4.340 0.001 0.000 0.246 90 L C 1.830 178.806 176.870 0.177 0.000 1.371 90 L CA 0.373 55.308 54.840 0.158 0.000 1.196 90 L CB -0.786 41.399 42.059 0.210 0.000 1.596 90 L HN 0.430 nan 8.230 nan 0.000 0.429 91 N N 0.017 118.781 118.700 0.107 0.000 2.520 91 N HA -0.191 4.550 4.740 0.001 0.000 0.185 91 N C 1.170 176.710 175.510 0.049 0.000 1.068 91 N CA 0.903 53.998 53.050 0.076 0.000 0.911 91 N CB -0.130 38.387 38.487 0.049 0.000 0.961 91 N HN 0.380 nan 8.380 nan 0.000 0.446 92 K N -0.850 119.582 120.400 0.053 0.000 2.361 92 K HA 0.321 4.642 4.320 0.001 0.000 0.194 92 K C 0.476 177.071 176.600 -0.008 0.000 1.032 92 K CA 0.299 56.599 56.287 0.020 0.000 1.048 92 K CB 0.542 33.058 32.500 0.026 0.000 0.842 92 K HN 0.285 nan 8.250 nan 0.000 0.526 93 G N 0.773 109.580 108.800 0.011 0.000 2.357 93 G HA2 0.095 4.055 3.960 0.001 0.000 0.643 93 G HA3 0.095 4.055 3.960 0.001 0.000 0.643 93 G C -1.766 173.152 174.900 0.029 0.000 1.358 93 G CA -0.948 44.084 45.100 -0.114 0.000 0.986 93 G HN 0.157 nan 8.290 nan 0.000 0.620 94 Y N -2.643 117.645 120.300 -0.020 0.000 2.779 94 Y HA 0.867 5.417 4.550 0.001 0.000 0.340 94 Y C -0.700 175.173 175.900 -0.044 0.000 1.252 94 Y CA -1.297 56.784 58.100 -0.032 0.000 1.072 94 Y CB 1.164 39.609 38.460 -0.025 0.000 1.343 94 Y HN 0.836 nan 8.280 nan 0.000 0.450 95 R N 2.429 123.047 120.500 0.196 0.000 2.451 95 R HA 0.633 4.973 4.340 0.001 0.000 0.307 95 R C -1.588 174.772 176.300 0.100 0.000 0.965 95 R CA -0.701 55.463 56.100 0.106 0.000 0.865 95 R CB 1.176 31.500 30.300 0.041 0.000 1.174 95 R HN 0.905 nan 8.270 nan 0.000 0.455 96 M N 4.634 124.304 119.600 0.117 0.000 2.146 96 M HA 0.328 4.809 4.480 0.001 0.000 0.357 96 M C -0.827 175.495 176.300 0.038 0.000 1.261 96 M CA -0.631 54.701 55.300 0.054 0.000 1.106 96 M CB 1.662 34.303 32.600 0.069 0.000 1.612 96 M HN 0.300 nan 8.290 nan 0.000 0.470 97 V N 3.737 123.674 119.914 0.038 0.000 2.925 97 V HA 0.677 4.797 4.120 0.001 0.000 0.311 97 V C -0.679 175.454 176.094 0.064 0.000 1.104 97 V CA -0.812 61.525 62.300 0.062 0.000 0.954 97 V CB 2.684 34.545 31.823 0.063 0.000 1.022 97 V HN 0.628 nan 8.190 nan 0.000 0.427 98 V N 2.703 122.633 119.914 0.025 0.000 2.686 98 V HA 0.548 4.668 4.120 0.001 0.000 0.306 98 V C -1.015 175.068 176.094 -0.019 0.000 1.065 98 V CA -0.763 61.504 62.300 -0.056 0.000 0.894 98 V CB 2.337 34.122 31.823 -0.063 0.000 1.004 98 V HN 0.896 nan 8.190 nan 0.000 0.424 99 N N 2.844 121.526 118.700 -0.031 0.000 2.417 99 N HA 0.416 5.157 4.740 0.001 0.000 0.274 99 N C -0.654 174.847 175.510 -0.015 0.000 0.987 99 N CA -0.541 52.516 53.050 0.013 0.000 0.912 99 N CB 2.292 40.830 38.487 0.085 0.000 1.177 99 N HN 0.764 nan 8.380 nan 0.000 0.490 100 E N 1.444 121.629 120.200 -0.025 0.000 2.167 100 E HA 0.522 4.873 4.350 0.001 0.000 0.284 100 E C 0.869 177.449 176.600 -0.034 0.000 1.016 100 E CA -0.152 56.215 56.400 -0.056 0.000 0.817 100 E CB 0.447 30.115 29.700 -0.053 0.000 1.080 100 E HN 0.727 nan 8.360 nan 0.000 0.397 101 G N 3.283 112.037 108.800 -0.075 0.000 2.581 101 G HA2 -0.402 3.558 3.960 0.001 0.000 0.289 101 G HA3 -0.402 3.558 3.960 0.001 0.000 0.289 101 G C 1.060 176.024 174.900 0.106 0.000 1.303 101 G CA 0.304 45.414 45.100 0.017 0.000 0.931 101 G HN 0.757 nan 8.290 nan 0.000 0.555 102 S N -0.997 114.771 115.700 0.113 0.000 2.359 102 S HA -0.168 4.303 4.470 0.001 0.000 0.223 102 S C 1.881 176.515 174.600 0.056 0.000 1.039 102 S CA 2.388 60.643 58.200 0.092 0.000 1.042 102 S CB -0.431 62.813 63.200 0.073 0.000 0.915 102 S HN 0.593 nan 8.310 nan 0.000 0.439 103 D N 0.196 120.617 120.400 0.035 0.000 2.224 103 D HA 0.077 4.718 4.640 0.001 0.000 0.205 103 D C 1.969 178.277 176.300 0.014 0.000 0.965 103 D CA 1.034 55.044 54.000 0.017 0.000 0.852 103 D CB -0.793 40.011 40.800 0.005 0.000 0.947 103 D HN 0.549 nan 8.370 nan 0.000 0.494 104 G N -0.122 108.692 108.800 0.023 0.000 2.511 104 G HA2 0.136 4.096 3.960 0.001 0.000 0.217 104 G HA3 0.136 4.096 3.960 0.001 0.000 0.217 104 G C 1.158 176.085 174.900 0.045 0.000 1.133 104 G CA 0.528 45.641 45.100 0.021 0.000 0.792 104 G HN 0.429 nan 8.290 nan 0.000 0.539 105 G N -0.455 108.386 108.800 0.068 0.000 2.248 105 G HA2 -0.265 3.696 3.960 0.001 0.000 0.263 105 G HA3 -0.265 3.696 3.960 0.001 0.000 0.263 105 G C 0.071 175.061 174.900 0.150 0.000 1.082 105 G CA 0.311 45.465 45.100 0.089 0.000 0.863 105 G HN 0.707 nan 8.290 nan 0.000 0.495 106 Q N 0.333 120.248 119.800 0.192 0.000 2.307 106 Q HA 0.468 4.809 4.340 0.001 0.000 0.261 106 Q C 1.682 177.905 176.000 0.371 0.000 1.051 106 Q CA 0.339 56.313 55.803 0.286 0.000 0.911 106 Q CB 0.343 29.209 28.738 0.214 0.000 1.227 106 Q HN 0.566 nan 8.270 nan 0.000 0.418 107 S N 2.671 118.555 115.700 0.306 0.000 2.336 107 S HA 0.002 4.473 4.470 0.001 0.000 0.216 107 S C 0.746 175.415 174.600 0.115 0.000 1.032 107 S CA 0.316 58.617 58.200 0.167 0.000 0.973 107 S CB -0.125 63.150 63.200 0.125 0.000 0.888 107 S HN 0.455 nan 8.310 nan 0.000 0.455 108 V N 1.540 121.518 119.914 0.108 0.000 2.407 108 V HA 0.337 4.458 4.120 0.001 0.000 0.278 108 V C -0.622 175.682 176.094 0.350 0.000 1.037 108 V CA -0.816 61.455 62.300 -0.047 0.000 0.900 108 V CB -0.117 31.266 31.823 -0.733 0.000 0.983 108 V HN 0.334 nan 8.190 nan 0.000 0.459 109 Y N 4.069 124.378 120.300 0.014 0.000 2.971 109 Y HA 0.354 4.904 4.550 0.001 0.000 0.384 109 Y C 0.503 176.472 175.900 0.114 0.000 1.166 109 Y CA -0.319 57.832 58.100 0.085 0.000 1.973 109 Y CB -1.077 37.430 38.460 0.078 0.000 2.082 109 Y HN 0.851 nan 8.280 nan 0.000 0.420 110 H N -1.749 117.403 119.070 0.137 0.000 3.017 110 H HA 0.466 5.023 4.556 0.001 0.000 0.340 110 H C -1.155 174.327 175.328 0.256 0.000 1.014 110 H CA -0.781 55.268 56.048 0.002 0.000 1.341 110 H CB 1.117 30.953 29.762 0.123 0.000 1.739 110 H HN -0.054 nan 8.280 nan 0.000 0.506 111 V N 6.742 126.763 119.914 0.179 0.000 2.584 111 V HA 0.015 4.135 4.120 0.001 0.000 0.303 111 V C 0.138 176.526 176.094 0.491 0.000 1.035 111 V CA 0.885 63.324 62.300 0.232 0.000 1.172 111 V CB -0.525 31.303 31.823 0.008 0.000 0.896 111 V HN 0.789 nan 8.190 nan 0.000 0.486 112 H N 4.149 123.318 119.070 0.165 0.000 2.947 112 H HA 0.494 5.051 4.556 0.001 0.000 0.354 112 H C -1.391 173.862 175.328 -0.125 0.000 1.085 112 H CA -1.425 54.644 56.048 0.035 0.000 1.253 112 H CB 1.639 31.480 29.762 0.132 0.000 1.757 112 H HN 0.502 nan 8.280 nan 0.000 0.523 113 L N 4.415 125.540 121.223 -0.163 0.000 2.257 113 L HA 0.277 4.618 4.340 0.001 0.000 0.290 113 L C -0.360 176.373 176.870 -0.228 0.000 1.044 113 L CA -0.221 54.502 54.840 -0.195 0.000 0.810 113 L CB 0.317 42.307 42.059 -0.114 0.000 1.193 113 L HN 0.623 nan 8.230 nan 0.000 0.425 114 H N 4.505 123.508 119.070 -0.111 0.000 2.683 114 H HA 0.391 4.948 4.556 0.001 0.000 0.339 114 H C -0.782 174.405 175.328 -0.234 0.000 1.081 114 H CA -0.352 55.647 56.048 -0.081 0.000 1.432 114 H CB 1.481 31.275 29.762 0.054 0.000 1.462 114 H HN 0.418 nan 8.280 nan 0.000 0.557 115 V N 5.605 125.338 119.914 -0.302 0.000 2.443 115 V HA 0.205 4.325 4.120 0.001 0.000 0.293 115 V C -0.394 175.500 176.094 -0.333 0.000 1.021 115 V CA -0.694 61.287 62.300 -0.533 0.000 0.848 115 V CB 1.343 32.418 31.823 -1.247 0.000 0.998 115 V HN 0.393 nan 8.190 nan 0.000 0.424 116 L N 4.326 125.439 121.223 -0.183 0.000 2.346 116 L HA 1.039 5.380 4.340 0.001 0.000 0.276 116 L C 0.615 177.483 176.870 -0.004 0.000 1.006 116 L CA 0.252 55.007 54.840 -0.141 0.000 0.817 116 L CB 1.878 43.781 42.059 -0.259 0.000 1.272 116 L HN 0.812 nan 8.230 nan 0.000 0.421 117 G N -0.566 108.253 108.800 0.032 0.000 2.634 117 G HA2 0.528 4.489 3.960 0.001 0.000 0.309 117 G HA3 0.528 4.489 3.960 0.001 0.000 0.309 117 G C 0.184 175.124 174.900 0.067 0.000 1.299 117 G CA 0.160 45.312 45.100 0.085 0.000 0.798 117 G HN 0.958 nan 8.290 nan 0.000 0.490 118 G N -1.188 107.659 108.800 0.077 0.000 2.225 118 G HA2 0.060 4.021 3.960 0.001 0.000 0.254 118 G HA3 0.060 4.021 3.960 0.001 0.000 0.254 118 G C 0.390 175.313 174.900 0.038 0.000 0.988 118 G CA 1.628 46.765 45.100 0.062 0.000 0.625 118 G HN 1.781 nan 8.290 nan 0.000 0.527 119 R N -1.637 118.877 120.500 0.022 0.000 2.762 119 R HA 0.722 5.062 4.340 0.001 0.000 0.271 119 R C -0.662 175.634 176.300 -0.007 0.000 1.038 119 R CA -0.728 55.377 56.100 0.008 0.000 0.906 119 R CB 0.255 30.551 30.300 -0.008 0.000 1.259 119 R HN 0.247 nan 8.270 nan 0.000 0.457 120 Q N 1.472 121.274 119.800 0.003 0.000 2.296 120 Q HA 0.292 4.632 4.340 0.001 0.000 0.262 120 Q C -0.741 175.191 176.000 -0.114 0.000 0.981 120 Q CA 0.085 55.898 55.803 0.016 0.000 0.905 120 Q CB 0.842 29.655 28.738 0.126 0.000 1.186 120 Q HN 0.535 nan 8.270 nan 0.000 0.399 121 M N 3.224 122.771 119.600 -0.088 0.000 2.359 121 M HA 0.327 4.808 4.480 0.001 0.000 0.322 121 M C -0.342 175.948 176.300 -0.017 0.000 1.166 121 M CA -0.057 55.134 55.300 -0.181 0.000 1.067 121 M CB 0.869 33.434 32.600 -0.058 0.000 1.523 121 M HN 0.752 nan 8.290 nan 0.000 0.467 122 H N -0.935 118.195 119.070 0.099 0.000 2.651 122 H HA 0.440 4.997 4.556 0.001 0.000 0.353 122 H C -1.268 174.222 175.328 0.269 0.000 1.178 122 H CA -0.829 55.304 56.048 0.142 0.000 1.224 122 H CB 2.362 32.169 29.762 0.076 0.000 1.702 122 H HN 0.637 nan 8.280 nan 0.000 0.550 123 W N 3.732 125.107 121.300 0.126 0.000 2.475 123 W HA 0.257 4.918 4.660 0.001 0.000 0.317 123 W C -2.188 174.354 176.519 0.039 0.000 1.046 123 W CA -1.740 55.635 57.345 0.050 0.000 1.215 123 W CB 1.642 31.117 29.460 0.024 0.000 1.335 123 W HN 0.576 nan 8.180 nan 0.000 0.471 124 P HA 0.242 nan 4.420 nan 0.000 0.278 124 P C -2.447 174.555 177.300 -0.497 0.000 1.266 124 P CA -1.023 61.509 63.100 -0.946 0.000 0.807 124 P CB 0.745 31.954 31.700 -0.818 0.000 1.094 125 P HA 0.126 nan 4.420 nan 0.000 0.225 125 P C 0.264 177.452 177.300 -0.187 0.000 1.768 125 P CA 0.593 63.558 63.100 -0.226 0.000 0.943 125 P CB -0.526 31.081 31.700 -0.155 0.000 1.936 126 G N 0.000 108.702 108.800 -0.163 0.000 5.446 126 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 126 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 126 G CA 0.000 45.027 45.100 -0.122 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925