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 1lit_1_A DATA FIRST_RESID 14 DATA SEQUENCE cPEGTNAYRS YcYYFNEDRE TWVDADLYcQ NMNSGNLVSV LTQAEGAFVA DATA SEQUENCE SLIKESGTDD FNVWIGLHDP KKNRRWHWSS GSLVSYKSWG IGAPSSVNPG DATA SEQUENCE YcVSLTSSTG FQKWKDVPcE DKFSFVcKFK N 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 14 c HA 0.000 nan 4.570 nan 0.000 0.325 14 c C 0.000 174.151 174.090 0.102 0.000 1.270 14 c CA 0.000 56.365 56.329 0.060 0.000 1.963 14 c CB 0.000 42.536 42.510 0.044 0.000 2.134 15 P HA 0.155 nan 4.420 nan 0.000 0.270 15 P C -0.330 177.032 177.300 0.102 0.000 1.223 15 P CA 0.192 63.366 63.100 0.122 0.000 0.785 15 P CB 0.491 32.276 31.700 0.142 0.000 0.923 16 E N 0.065 120.301 120.200 0.060 0.000 2.481 16 E HA 0.124 4.474 4.350 0.001 0.000 0.263 16 E C 1.039 177.663 176.600 0.039 0.000 0.992 16 E CA 0.955 57.382 56.400 0.045 0.000 0.938 16 E CB -0.443 29.271 29.700 0.023 0.000 0.933 16 E HN 0.779 nan 8.360 nan 0.000 0.453 17 G N 2.945 111.774 108.800 0.049 0.000 2.217 17 G HA2 -0.280 3.681 3.960 0.001 0.000 0.246 17 G HA3 -0.280 3.681 3.960 0.001 0.000 0.246 17 G C 0.268 175.236 174.900 0.114 0.000 0.990 17 G CA 0.546 45.670 45.100 0.040 0.000 0.627 17 G HN 0.884 nan 8.290 nan 0.000 0.522 18 T N -1.682 112.975 114.554 0.170 0.000 2.924 18 T HA 0.717 5.067 4.350 0.001 0.000 0.291 18 T C -0.696 174.156 174.700 0.253 0.000 1.045 18 T CA -0.485 61.797 62.100 0.305 0.000 1.015 18 T CB 2.414 71.544 68.868 0.436 0.000 1.103 18 T HN 0.187 nan 8.240 nan 0.000 0.496 19 N N 0.039 118.933 118.700 0.322 0.000 2.269 19 N HA 0.686 5.427 4.740 0.001 0.000 0.304 19 N C -0.923 174.801 175.510 0.357 0.000 1.072 19 N CA -0.571 52.672 53.050 0.323 0.000 0.802 19 N CB 1.984 40.705 38.487 0.390 0.000 1.348 19 N HN 1.044 nan 8.380 nan 0.000 0.484 20 A N 1.414 124.373 122.820 0.231 0.000 2.327 20 A HA 0.557 4.878 4.320 0.001 0.000 0.283 20 A C -1.413 176.203 177.584 0.053 0.000 1.127 20 A CA -0.079 52.041 52.037 0.138 0.000 0.810 20 A CB 0.036 19.061 19.000 0.042 0.000 1.066 20 A HN 0.707 nan 8.150 nan 0.000 0.492 21 Y N 2.138 122.338 120.300 -0.165 0.000 2.298 21 Y HA 0.400 4.950 4.550 0.001 0.000 0.322 21 Y C 0.195 176.002 175.900 -0.155 0.000 1.138 21 Y CA -0.663 57.128 58.100 -0.516 0.000 1.127 21 Y CB 0.934 38.358 38.460 -1.727 0.000 1.178 21 Y HN 0.885 nan 8.280 nan 0.000 0.428 22 R N 4.928 125.011 120.500 -0.695 0.000 3.022 22 R HA -0.239 4.102 4.340 0.001 0.000 0.248 22 R C 0.451 176.661 176.300 -0.151 0.000 0.874 22 R CA 1.143 56.944 56.100 -0.498 0.000 0.626 22 R CB -1.823 28.022 30.300 -0.758 0.000 1.255 22 R HN 0.989 nan 8.270 nan 0.000 0.496 23 S N -2.893 112.724 115.700 -0.138 0.000 2.427 23 S HA -0.226 4.244 4.470 0.001 0.000 0.253 23 S C -0.179 174.224 174.600 -0.328 0.000 1.246 23 S CA 1.861 59.949 58.200 -0.188 0.000 1.421 23 S CB -0.692 62.399 63.200 -0.181 0.000 1.769 23 S HN 0.562 nan 8.310 nan 0.000 0.620 24 Y N -0.170 120.050 120.300 -0.134 0.000 2.621 24 Y HA 0.648 5.199 4.550 0.001 0.000 0.334 24 Y C 0.572 176.320 175.900 -0.252 0.000 1.074 24 Y CA -0.984 56.967 58.100 -0.248 0.000 1.149 24 Y CB 1.085 39.324 38.460 -0.369 0.000 1.302 24 Y HN 0.270 nan 8.280 nan 0.000 0.501 25 c N 1.040 119.377 118.600 -0.439 0.000 2.493 25 c HA 0.707 5.278 4.570 0.001 0.000 0.326 25 c C -1.253 172.577 174.090 -0.434 0.000 1.200 25 c CA -1.215 54.851 56.329 -0.438 0.000 1.739 25 c CB -0.002 41.894 42.510 -1.025 0.000 2.300 25 c HN 0.607 nan 8.230 nan 0.000 0.500 26 Y N 0.698 121.044 120.300 0.076 0.000 2.524 26 Y HA 0.699 5.250 4.550 0.001 0.000 0.347 26 Y C -0.253 175.840 175.900 0.322 0.000 1.005 26 Y CA -0.810 57.404 58.100 0.190 0.000 1.025 26 Y CB 1.339 39.989 38.460 0.317 0.000 1.275 26 Y HN 0.783 nan 8.280 nan 0.000 0.460 27 Y N -0.103 120.423 120.300 0.376 0.000 2.581 27 Y HA 0.657 5.207 4.550 0.001 0.000 0.337 27 Y C -1.982 174.030 175.900 0.186 0.000 1.108 27 Y CA -2.231 56.023 58.100 0.257 0.000 1.033 27 Y CB 1.030 39.621 38.460 0.219 0.000 1.318 27 Y HN 0.493 nan 8.280 nan 0.000 0.459 28 F N 3.131 123.158 119.950 0.129 0.000 2.404 28 F HA 0.531 5.058 4.527 0.001 0.000 0.345 28 F C -0.730 175.027 175.800 -0.071 0.000 1.110 28 F CA -0.700 57.264 58.000 -0.060 0.000 1.130 28 F CB 1.080 40.006 39.000 -0.124 0.000 1.129 28 F HN 0.785 nan 8.300 nan 0.000 0.500 29 N N 4.221 122.250 118.700 -1.117 0.000 2.407 29 N HA 0.139 4.879 4.740 0.001 0.000 0.277 29 N C 0.086 174.724 175.510 -1.453 0.000 0.995 29 N CA -0.374 51.979 53.050 -1.161 0.000 0.903 29 N CB 1.104 38.729 38.487 -1.436 0.000 1.218 29 N HN 0.704 nan 8.380 nan 0.000 0.487 30 E N 2.243 121.841 120.200 -1.004 0.000 2.502 30 E HA -0.035 4.316 4.350 0.001 0.000 0.194 30 E C -0.627 175.773 176.600 -0.333 0.000 1.062 30 E CA 0.113 56.130 56.400 -0.639 0.000 0.867 30 E CB -0.199 29.326 29.700 -0.291 0.000 0.888 30 E HN 0.559 nan 8.360 nan 0.000 0.510 31 D N 0.747 120.923 120.400 -0.373 0.000 2.401 31 D HA -0.003 4.638 4.640 0.001 0.000 0.254 31 D C -0.550 175.790 176.300 0.067 0.000 1.192 31 D CA 0.073 53.997 54.000 -0.127 0.000 0.885 31 D CB 0.420 41.146 40.800 -0.123 0.000 1.147 31 D HN 0.029 nan 8.370 nan 0.000 0.478 32 R N 3.993 124.560 120.500 0.111 0.000 2.216 32 R HA 0.302 4.642 4.340 0.001 0.000 0.332 32 R C 0.094 176.520 176.300 0.210 0.000 1.056 32 R CA -0.399 55.819 56.100 0.195 0.000 0.901 32 R CB 1.013 31.401 30.300 0.147 0.000 1.039 32 R HN 0.478 nan 8.270 nan 0.000 0.456 33 E N 1.308 121.687 120.200 0.298 0.000 2.410 33 E HA 0.193 4.543 4.350 0.001 0.000 0.269 33 E C -0.236 176.543 176.600 0.299 0.000 0.937 33 E CA -0.819 55.701 56.400 0.199 0.000 0.793 33 E CB 1.749 31.483 29.700 0.057 0.000 1.314 33 E HN 0.545 nan 8.360 nan 0.000 0.447 34 T N -2.408 112.247 114.554 0.168 0.000 2.856 34 T HA -0.013 4.338 4.350 0.001 0.000 0.306 34 T C 0.868 175.529 174.700 -0.065 0.000 1.062 34 T CA -0.381 61.832 62.100 0.189 0.000 1.083 34 T CB 0.708 69.629 68.868 0.089 0.000 0.984 34 T HN 0.727 nan 8.240 nan 0.000 0.542 35 W N 1.657 122.582 121.300 -0.624 0.000 2.318 35 W HA -0.163 4.498 4.660 0.001 0.000 0.313 35 W C 2.133 178.267 176.519 -0.641 0.000 1.221 35 W CA 1.624 58.204 57.345 -1.275 0.000 1.266 35 W CB -0.742 27.882 29.460 -1.394 0.000 1.150 35 W HN 0.513 nan 8.180 nan 0.000 0.496 36 V N 1.009 120.881 119.914 -0.071 0.000 2.255 36 V HA -0.353 3.767 4.120 0.001 0.000 0.247 36 V C 2.022 177.944 176.094 -0.286 0.000 1.051 36 V CA 2.534 64.761 62.300 -0.121 0.000 1.018 36 V CB -0.895 30.954 31.823 0.043 0.000 0.641 36 V HN 0.107 nan 8.190 nan 0.000 0.445 37 D N -0.155 120.114 120.400 -0.218 0.000 2.178 37 D HA -0.083 4.557 4.640 0.001 0.000 0.202 37 D C 2.164 178.255 176.300 -0.348 0.000 0.974 37 D CA 1.454 55.336 54.000 -0.196 0.000 0.841 37 D CB -0.316 40.430 40.800 -0.091 0.000 0.953 37 D HN 0.455 nan 8.370 nan 0.000 0.478 38 A N 0.925 123.373 122.820 -0.620 0.000 1.858 38 A HA -0.228 4.092 4.320 0.001 0.000 0.216 38 A C 2.019 179.096 177.584 -0.844 0.000 1.190 38 A CA 2.044 53.377 52.037 -1.174 0.000 0.617 38 A CB -0.783 17.413 19.000 -1.339 0.000 0.827 38 A HN 0.147 nan 8.150 nan 0.000 0.443 39 D N -0.891 119.015 120.400 -0.822 0.000 2.149 39 D HA -0.141 4.500 4.640 0.001 0.000 0.198 39 D C 1.678 177.772 176.300 -0.344 0.000 0.990 39 D CA 1.021 54.633 54.000 -0.645 0.000 0.839 39 D CB -0.129 40.103 40.800 -0.947 0.000 0.948 39 D HN 0.201 nan 8.370 nan 0.000 0.460 40 L N -0.220 120.829 121.223 -0.289 0.000 2.083 40 L HA -0.110 4.231 4.340 0.001 0.000 0.209 40 L C 2.026 178.836 176.870 -0.099 0.000 1.083 40 L CA 1.358 56.103 54.840 -0.159 0.000 0.752 40 L CB -1.173 40.812 42.059 -0.123 0.000 0.899 40 L HN 0.227 nan 8.230 nan 0.000 0.433 41 Y N -0.704 119.480 120.300 -0.194 0.000 2.128 41 Y HA -0.336 4.215 4.550 0.001 0.000 0.284 41 Y C 2.687 178.587 175.900 0.000 0.000 1.154 41 Y CA 1.890 59.955 58.100 -0.058 0.000 1.149 41 Y CB -0.584 37.884 38.460 0.013 0.000 0.976 41 Y HN 0.200 nan 8.280 nan 0.000 0.505 42 c N 0.463 119.165 118.600 0.170 0.000 2.413 42 c HA -0.231 4.340 4.570 0.001 0.000 0.276 42 c C 2.625 176.699 174.090 -0.027 0.000 1.248 42 c CA 1.506 57.915 56.329 0.132 0.000 1.742 42 c CB -1.244 41.292 42.510 0.044 0.000 2.017 42 c HN 0.637 nan 8.230 nan 0.000 0.481 43 Q N 0.628 120.384 119.800 -0.073 0.000 2.084 43 Q HA -0.158 4.182 4.340 0.001 0.000 0.202 43 Q C 2.012 177.944 176.000 -0.114 0.000 0.978 43 Q CA 1.395 57.149 55.803 -0.082 0.000 0.844 43 Q CB -0.213 28.477 28.738 -0.081 0.000 0.898 43 Q HN 0.665 nan 8.270 nan 0.000 0.426 44 N N -0.197 118.410 118.700 -0.155 0.000 2.106 44 N HA -0.078 4.663 4.740 0.001 0.000 0.188 44 N C 1.589 176.960 175.510 -0.232 0.000 1.029 44 N CA 1.149 54.089 53.050 -0.184 0.000 0.848 44 N CB -0.044 38.317 38.487 -0.209 0.000 1.007 44 N HN 0.222 nan 8.380 nan 0.000 0.423 45 M N 0.102 119.509 119.600 -0.321 0.000 2.288 45 M HA 0.033 4.513 4.480 0.001 0.000 0.266 45 M C 0.249 176.372 176.300 -0.294 0.000 1.072 45 M CA 1.285 56.384 55.300 -0.335 0.000 1.132 45 M CB -0.771 31.568 32.600 -0.434 0.000 1.386 45 M HN 0.130 nan 8.290 nan 0.000 0.432 46 N N -1.369 117.152 118.700 -0.297 0.000 2.142 46 N HA 0.123 4.863 4.740 0.001 0.000 0.233 46 N C -0.274 175.087 175.510 -0.249 0.000 1.335 46 N CA -0.008 52.763 53.050 -0.465 0.000 0.837 46 N CB 0.756 38.548 38.487 -1.159 0.000 1.238 46 N HN -0.073 nan 8.380 nan 0.000 0.501 47 S N 0.187 115.806 115.700 -0.135 0.000 3.549 47 S HA -0.158 4.312 4.470 0.001 0.000 0.366 47 S C 0.715 175.326 174.600 0.018 0.000 1.012 47 S CA 0.759 58.929 58.200 -0.048 0.000 1.141 47 S CB -1.259 61.925 63.200 -0.026 0.000 0.910 47 S HN 0.695 nan 8.310 nan 0.000 0.471 48 G N -0.011 108.801 108.800 0.020 0.000 2.890 48 G HA2 0.768 4.729 3.960 0.001 0.000 0.189 48 G HA3 0.768 4.729 3.960 0.001 0.000 0.189 48 G C -0.392 174.529 174.900 0.036 0.000 1.342 48 G CA -0.622 44.543 45.100 0.108 0.000 1.026 48 G HN 0.453 nan 8.290 nan 0.000 0.579 49 N N -2.400 116.314 118.700 0.023 0.000 2.934 49 N HA 0.376 5.116 4.740 0.001 0.000 0.253 49 N C -0.887 174.590 175.510 -0.054 0.000 1.466 49 N CA -0.838 52.188 53.050 -0.039 0.000 0.858 49 N CB 1.986 40.464 38.487 -0.015 0.000 1.459 49 N HN 0.316 nan 8.380 nan 0.000 0.532 50 L N 1.306 122.452 121.223 -0.129 0.000 2.559 50 L HA 0.021 4.361 4.340 0.001 0.000 0.282 50 L C 0.449 177.322 176.870 0.005 0.000 1.232 50 L CA 0.076 54.869 54.840 -0.080 0.000 0.885 50 L CB 0.210 42.139 42.059 -0.218 0.000 1.131 50 L HN 0.349 nan 8.230 nan 0.000 0.498 51 V N 4.337 124.272 119.914 0.036 0.000 2.720 51 V HA -0.070 4.051 4.120 0.001 0.000 0.307 51 V C 0.557 176.556 176.094 -0.159 0.000 1.071 51 V CA 0.254 62.542 62.300 -0.019 0.000 1.199 51 V CB 1.247 33.133 31.823 0.104 0.000 0.900 51 V HN 0.795 nan 8.190 nan 0.000 0.494 52 S N 5.099 120.534 115.700 -0.443 0.000 2.462 52 S HA 0.547 5.017 4.470 0.001 0.000 0.294 52 S C -0.513 173.560 174.600 -0.880 0.000 1.144 52 S CA -0.536 56.925 58.200 -1.231 0.000 1.088 52 S CB 1.580 64.133 63.200 -1.078 0.000 1.009 52 S HN 0.668 nan 8.310 nan 0.000 0.484 53 V N 5.586 124.925 119.914 -0.960 0.000 2.311 53 V HA 0.290 4.411 4.120 0.001 0.000 0.275 53 V C 0.441 176.574 176.094 0.065 0.000 1.022 53 V CA -0.245 61.971 62.300 -0.139 0.000 0.830 53 V CB 0.722 32.741 31.823 0.326 0.000 1.012 53 V HN 0.873 nan 8.190 nan 0.000 0.452 54 L N 3.574 124.773 121.223 -0.041 0.000 2.638 54 L HA 0.264 4.604 4.340 0.001 0.000 0.232 54 L C 0.937 177.830 176.870 0.037 0.000 1.099 54 L CA 0.418 55.288 54.840 0.050 0.000 0.883 54 L CB 0.602 42.627 42.059 -0.057 0.000 1.136 54 L HN 0.815 nan 8.230 nan 0.000 0.492 55 T N -5.729 108.708 114.554 -0.196 0.000 2.864 55 T HA 0.139 4.490 4.350 0.001 0.000 0.299 55 T C 0.260 174.424 174.700 -0.893 0.000 1.166 55 T CA -0.629 61.235 62.100 -0.393 0.000 1.007 55 T CB 2.367 71.144 68.868 -0.151 0.000 1.219 55 T HN -0.053 nan 8.240 nan 0.000 0.506 56 Q N 0.277 119.565 119.800 -0.854 0.000 2.124 56 Q HA -0.057 4.284 4.340 0.001 0.000 0.202 56 Q C 2.274 178.095 176.000 -0.297 0.000 0.977 56 Q CA 1.834 57.247 55.803 -0.650 0.000 0.850 56 Q CB -0.622 27.987 28.738 -0.216 0.000 0.901 56 Q HN 0.869 nan 8.270 nan 0.000 0.429 57 A N 0.631 123.341 122.820 -0.184 0.000 1.930 57 A HA -0.218 4.103 4.320 0.001 0.000 0.217 57 A C 1.854 179.360 177.584 -0.130 0.000 1.175 57 A CA 1.545 53.536 52.037 -0.075 0.000 0.627 57 A CB -0.561 18.459 19.000 0.033 0.000 0.815 57 A HN 0.600 nan 8.150 nan 0.000 0.443 58 E N -0.478 119.644 120.200 -0.129 0.000 2.106 58 E HA -0.079 4.272 4.350 0.001 0.000 0.192 58 E C 2.006 178.514 176.600 -0.153 0.000 0.984 58 E CA 0.895 57.188 56.400 -0.179 0.000 0.806 58 E CB -0.386 29.309 29.700 -0.008 0.000 0.750 58 E HN 0.502 nan 8.360 nan 0.000 0.458 59 G N 0.555 109.285 108.800 -0.116 0.000 2.432 59 G HA2 -0.236 3.724 3.960 0.001 0.000 0.219 59 G HA3 -0.236 3.724 3.960 0.001 0.000 0.219 59 G C 1.598 176.483 174.900 -0.025 0.000 1.135 59 G CA 0.773 45.886 45.100 0.021 0.000 0.767 59 G HN 0.394 nan 8.290 nan 0.000 0.550 60 A N 0.525 123.298 122.820 -0.079 0.000 1.898 60 A HA 0.115 4.436 4.320 0.001 0.000 0.216 60 A C 2.128 179.624 177.584 -0.148 0.000 1.181 60 A CA 1.472 53.461 52.037 -0.080 0.000 0.620 60 A CB -0.551 18.410 19.000 -0.064 0.000 0.819 60 A HN 0.402 nan 8.150 nan 0.000 0.442 61 F N 0.964 120.677 119.950 -0.395 0.000 2.069 61 F HA -0.188 4.339 4.527 0.001 0.000 0.298 61 F C 2.194 177.747 175.800 -0.411 0.000 1.113 61 F CA 2.175 59.855 58.000 -0.533 0.000 1.214 61 F CB -0.477 37.841 39.000 -1.135 0.000 0.978 61 F HN 0.022 nan 8.300 nan 0.000 0.474 62 V N 0.678 120.330 119.914 -0.437 0.000 2.407 62 V HA -0.307 3.813 4.120 0.001 0.000 0.248 62 V C 2.756 178.651 176.094 -0.333 0.000 1.055 62 V CA 1.776 63.843 62.300 -0.389 0.000 1.049 62 V CB -1.593 30.173 31.823 -0.095 0.000 0.662 62 V HN 0.533 nan 8.190 nan 0.000 0.455 63 A N 0.396 123.097 122.820 -0.197 0.000 1.933 63 A HA -0.207 4.113 4.320 0.001 0.000 0.218 63 A C 2.569 180.038 177.584 -0.191 0.000 1.175 63 A CA 2.214 54.192 52.037 -0.098 0.000 0.628 63 A CB -0.688 18.326 19.000 0.023 0.000 0.814 63 A HN 0.665 nan 8.150 nan 0.000 0.444 64 S N -0.586 114.950 115.700 -0.275 0.000 2.406 64 S HA -0.093 4.377 4.470 0.001 0.000 0.228 64 S C 1.902 176.281 174.600 -0.369 0.000 1.020 64 S CA 1.232 59.266 58.200 -0.277 0.000 0.965 64 S CB -0.508 62.539 63.200 -0.255 0.000 0.798 64 S HN 0.424 nan 8.310 nan 0.000 0.488 65 L N 1.514 122.407 121.223 -0.551 0.000 2.017 65 L HA 0.114 4.454 4.340 0.001 0.000 0.208 65 L C 2.281 178.897 176.870 -0.424 0.000 1.073 65 L CA 1.704 56.243 54.840 -0.501 0.000 0.745 65 L CB -0.545 41.142 42.059 -0.620 0.000 0.894 65 L HN 0.389 nan 8.230 nan 0.000 0.432 66 I N -0.729 119.515 120.570 -0.544 0.000 2.226 66 I HA -0.314 3.857 4.170 0.001 0.000 0.245 66 I C 2.423 178.129 176.117 -0.685 0.000 1.100 66 I CA 1.422 62.188 61.300 -0.889 0.000 1.374 66 I CB -0.360 36.928 38.000 -1.185 0.000 1.057 66 I HN 0.237 nan 8.210 nan 0.000 0.413 67 K N 0.636 120.800 120.400 -0.392 0.000 2.097 67 K HA -0.177 4.143 4.320 0.001 0.000 0.205 67 K C 1.979 178.471 176.600 -0.181 0.000 1.050 67 K CA 1.278 57.452 56.287 -0.188 0.000 0.938 67 K CB -0.111 32.352 32.500 -0.062 0.000 0.718 67 K HN 0.300 nan 8.250 nan 0.000 0.442 68 E N 0.438 120.521 120.200 -0.194 0.000 2.204 68 E HA -0.160 4.191 4.350 0.001 0.000 0.195 68 E C 1.938 178.466 176.600 -0.119 0.000 0.990 68 E CA 1.310 57.627 56.400 -0.137 0.000 0.821 68 E CB 0.026 29.648 29.700 -0.131 0.000 0.750 68 E HN 0.325 nan 8.360 nan 0.000 0.477 69 S N -0.797 114.798 115.700 -0.176 0.000 2.423 69 S HA -0.056 4.414 4.470 0.001 0.000 0.231 69 S C 1.788 176.349 174.600 -0.066 0.000 1.014 69 S CA 0.863 59.006 58.200 -0.095 0.000 0.965 69 S CB -0.036 63.090 63.200 -0.124 0.000 0.785 69 S HN 0.393 nan 8.310 nan 0.000 0.495 70 G N 0.336 109.072 108.800 -0.105 0.000 2.176 70 G HA2 -0.256 3.704 3.960 0.001 0.000 0.253 70 G HA3 -0.256 3.704 3.960 0.001 0.000 0.253 70 G C 0.212 175.074 174.900 -0.064 0.000 0.979 70 G CA 0.378 45.438 45.100 -0.066 0.000 0.641 70 G HN 0.878 nan 8.290 nan 0.000 0.530 71 T N 0.173 114.664 114.554 -0.104 0.000 2.937 71 T HA 0.362 4.712 4.350 0.001 0.000 0.316 71 T C 0.871 175.528 174.700 -0.073 0.000 1.079 71 T CA 0.889 62.949 62.100 -0.067 0.000 1.131 71 T CB 0.335 69.139 68.868 -0.107 0.000 1.000 71 T HN 0.132 nan 8.240 nan 0.000 0.549 72 D N 2.309 122.657 120.400 -0.087 0.000 2.363 72 D HA 0.140 4.780 4.640 0.001 0.000 0.214 72 D C -0.092 176.011 176.300 -0.327 0.000 1.093 72 D CA -0.182 53.709 54.000 -0.181 0.000 0.837 72 D CB 0.259 40.953 40.800 -0.176 0.000 0.948 72 D HN 0.555 nan 8.370 nan 0.000 0.507 73 D N -0.345 119.961 120.400 -0.157 0.000 2.378 73 D HA -0.011 4.629 4.640 0.001 0.000 0.238 73 D C 0.995 177.179 176.300 -0.194 0.000 1.180 73 D CA 0.062 53.972 54.000 -0.150 0.000 0.895 73 D CB 0.626 41.460 40.800 0.056 0.000 1.192 73 D HN -0.044 nan 8.370 nan 0.000 0.438 74 F N -0.304 119.664 119.950 0.030 0.000 2.505 74 F HA 0.151 4.678 4.527 0.001 0.000 0.289 74 F C 0.972 176.707 175.800 -0.108 0.000 1.101 74 F CA 0.241 58.211 58.000 -0.051 0.000 1.446 74 F CB 0.211 39.158 39.000 -0.089 0.000 1.123 74 F HN 0.087 nan 8.300 nan 0.000 0.564 75 N N 0.094 118.724 118.700 -0.117 0.000 2.249 75 N HA 0.479 5.220 4.740 0.001 0.000 0.296 75 N C -1.509 173.760 175.510 -0.403 0.000 1.051 75 N CA -0.120 52.623 53.050 -0.511 0.000 0.815 75 N CB 3.222 40.734 38.487 -1.626 0.000 1.487 75 N HN -0.318 nan 8.380 nan 0.000 0.475 76 V N 1.921 121.752 119.914 -0.137 0.000 2.531 76 V HA 0.361 4.481 4.120 0.001 0.000 0.301 76 V C -0.554 175.656 176.094 0.194 0.000 1.034 76 V CA -0.911 61.421 62.300 0.054 0.000 0.865 76 V CB 1.514 33.374 31.823 0.061 0.000 0.995 76 V HN 0.586 nan 8.190 nan 0.000 0.424 77 W N 5.507 127.023 121.300 0.360 0.000 2.223 77 W HA 0.436 5.097 4.660 0.001 0.000 0.334 77 W C 0.487 177.160 176.519 0.257 0.000 1.334 77 W CA -0.225 57.338 57.345 0.364 0.000 1.246 77 W CB 0.488 30.141 29.460 0.322 0.000 1.184 77 W HN 0.569 nan 8.180 nan 0.000 0.563 78 I N -0.326 120.592 120.570 0.580 0.000 3.264 78 I HA 0.749 4.919 4.170 0.001 0.000 0.309 78 I C 1.071 177.508 176.117 0.533 0.000 1.099 78 I CA -1.239 60.302 61.300 0.401 0.000 0.989 78 I CB 1.493 39.632 38.000 0.232 0.000 1.250 78 I HN 0.507 nan 8.210 nan 0.000 0.478 79 G N 1.689 110.828 108.800 0.565 0.000 3.124 79 G HA2 0.193 4.153 3.960 0.001 0.000 0.212 79 G HA3 0.193 4.153 3.960 0.001 0.000 0.212 79 G C 0.025 175.416 174.900 0.819 0.000 1.181 79 G CA 0.034 45.533 45.100 0.665 0.000 0.803 79 G HN 0.360 nan 8.290 nan 0.000 0.529 80 L N 1.726 123.179 121.223 0.382 0.000 2.292 80 L HA 0.570 4.910 4.340 0.001 0.000 0.284 80 L C 0.118 177.103 176.870 0.192 0.000 1.065 80 L CA -0.921 53.833 54.840 -0.143 0.000 0.806 80 L CB 0.737 42.246 42.059 -0.916 0.000 1.175 80 L HN 0.540 nan 8.230 nan 0.000 0.431 81 H N 0.274 119.370 119.070 0.044 0.000 2.960 81 H HA 0.521 5.077 4.556 0.001 0.000 0.323 81 H C -1.550 173.771 175.328 -0.012 0.000 1.326 81 H CA -1.073 54.926 56.048 -0.081 0.000 1.124 81 H CB 1.406 30.657 29.762 -0.852 0.000 1.853 81 H HN 0.406 nan 8.280 nan 0.000 0.536 82 D N 1.700 121.857 120.400 -0.405 0.000 2.456 82 D HA 0.193 4.834 4.640 0.001 0.000 0.287 82 D C -1.732 174.257 176.300 -0.519 0.000 1.186 82 D CA -2.769 50.813 54.000 -0.696 0.000 0.916 82 D CB 1.152 41.313 40.800 -1.066 0.000 1.029 82 D HN 0.394 nan 8.370 nan 0.000 0.498 83 P HA -0.086 nan 4.420 nan 0.000 0.222 83 P C 0.587 177.691 177.300 -0.328 0.000 1.147 83 P CA 0.719 63.559 63.100 -0.434 0.000 0.790 83 P CB 0.491 31.923 31.700 -0.446 0.000 0.780 84 K N -0.266 119.940 120.400 -0.323 0.000 2.358 84 K HA 0.140 4.461 4.320 0.001 0.000 0.200 84 K C 0.315 176.716 176.600 -0.332 0.000 1.030 84 K CA -0.216 55.907 56.287 -0.274 0.000 1.097 84 K CB 0.185 32.567 32.500 -0.197 0.000 0.862 84 K HN -0.053 nan 8.250 nan 0.000 0.534 85 K N 1.600 121.723 120.400 -0.461 0.000 3.096 85 K HA -0.158 4.162 4.320 0.001 0.000 0.266 85 K C -0.382 176.083 176.600 -0.225 0.000 1.043 85 K CA 0.945 56.913 56.287 -0.532 0.000 0.758 85 K CB -1.544 30.456 32.500 -0.833 0.000 1.260 85 K HN 0.382 nan 8.250 nan 0.000 0.481 86 N N -0.135 118.429 118.700 -0.226 0.000 2.305 86 N HA 0.066 4.806 4.740 0.001 0.000 0.248 86 N C -0.418 174.973 175.510 -0.197 0.000 1.290 86 N CA -0.630 52.325 53.050 -0.158 0.000 0.873 86 N CB 0.527 38.933 38.487 -0.134 0.000 1.261 86 N HN 0.107 nan 8.380 nan 0.000 0.504 87 R N -0.563 119.745 120.500 -0.321 0.000 3.641 87 R HA -0.214 4.127 4.340 0.001 0.000 0.286 87 R C -0.647 175.358 176.300 -0.492 0.000 1.153 87 R CA 0.472 56.296 56.100 -0.459 0.000 0.775 87 R CB -2.668 27.564 30.300 -0.113 0.000 1.215 87 R HN 0.409 nan 8.270 nan 0.000 0.474 88 R N 0.296 120.486 120.500 -0.518 0.000 2.239 88 R HA 0.316 4.657 4.340 0.001 0.000 0.332 88 R C -0.734 175.253 176.300 -0.520 0.000 0.988 88 R CA -0.240 55.642 56.100 -0.362 0.000 0.859 88 R CB 0.372 30.584 30.300 -0.146 0.000 1.148 88 R HN 0.160 nan 8.270 nan 0.000 0.482 89 W N 3.714 124.866 121.300 -0.247 0.000 2.376 89 W HA 0.357 5.017 4.660 0.001 0.000 0.322 89 W C 0.443 176.588 176.519 -0.624 0.000 1.160 89 W CA -0.125 57.052 57.345 -0.280 0.000 1.218 89 W CB 0.978 30.376 29.460 -0.102 0.000 1.205 89 W HN 0.341 nan 8.180 nan 0.000 0.559 90 H N 0.540 119.610 119.070 0.001 0.000 2.851 90 H HA 0.178 4.735 4.556 0.001 0.000 0.372 90 H C -1.226 174.129 175.328 0.045 0.000 1.158 90 H CA -1.570 54.478 56.048 0.000 0.000 1.159 90 H CB 1.178 30.945 29.762 0.007 0.000 1.757 90 H HN 0.431 nan 8.280 nan 0.000 0.546 91 W N 1.571 123.090 121.300 0.365 0.000 2.272 91 W HA 0.070 4.730 4.660 0.001 0.000 0.318 91 W C 1.676 178.412 176.519 0.361 0.000 1.255 91 W CA -0.275 57.263 57.345 0.323 0.000 1.200 91 W CB 0.926 30.506 29.460 0.200 0.000 1.170 91 W HN 0.662 nan 8.180 nan 0.000 0.549 92 S N -0.390 115.680 115.700 0.618 0.000 2.419 92 S HA -0.240 4.230 4.470 0.001 0.000 0.233 92 S C 1.769 176.536 174.600 0.279 0.000 1.016 92 S CA 1.382 59.826 58.200 0.406 0.000 0.974 92 S CB -0.753 62.576 63.200 0.215 0.000 0.786 92 S HN 0.538 nan 8.310 nan 0.000 0.492 93 S N 0.545 116.412 115.700 0.279 0.000 2.522 93 S HA 0.369 4.840 4.470 0.001 0.000 0.227 93 S C 1.741 176.456 174.600 0.191 0.000 0.986 93 S CA 0.656 58.958 58.200 0.170 0.000 0.929 93 S CB -0.782 62.470 63.200 0.088 0.000 0.769 93 S HN 1.504 nan 8.310 nan 0.000 0.529 94 G N 0.481 109.449 108.800 0.280 0.000 2.176 94 G HA2 -0.263 3.697 3.960 0.001 0.000 0.253 94 G HA3 -0.263 3.697 3.960 0.001 0.000 0.253 94 G C 0.226 175.285 174.900 0.266 0.000 0.979 94 G CA 0.135 45.388 45.100 0.254 0.000 0.641 94 G HN 0.663 nan 8.290 nan 0.000 0.530 95 S N 0.590 116.454 115.700 0.274 0.000 2.566 95 S HA 0.452 4.923 4.470 0.001 0.000 0.280 95 S C 1.065 175.897 174.600 0.387 0.000 1.343 95 S CA -0.227 58.117 58.200 0.241 0.000 1.036 95 S CB 0.623 63.872 63.200 0.081 0.000 0.866 95 S HN 0.464 nan 8.310 nan 0.000 0.526 96 L N 1.748 123.149 121.223 0.296 0.000 2.467 96 L HA 0.175 4.516 4.340 0.001 0.000 0.270 96 L C -0.108 177.026 176.870 0.440 0.000 1.205 96 L CA -0.575 54.448 54.840 0.305 0.000 0.828 96 L CB 0.149 42.333 42.059 0.207 0.000 1.101 96 L HN 0.333 nan 8.230 nan 0.000 0.479 97 V N 1.659 121.797 119.914 0.373 0.000 2.313 97 V HA 0.021 4.141 4.120 0.001 0.000 0.252 97 V C 1.017 177.317 176.094 0.344 0.000 1.112 97 V CA 0.164 62.728 62.300 0.440 0.000 0.984 97 V CB 0.408 32.361 31.823 0.216 0.000 1.157 97 V HN 0.950 nan 8.190 nan 0.000 0.493 98 S N 2.875 118.803 115.700 0.379 0.000 2.556 98 S HA 0.223 4.694 4.470 0.001 0.000 0.216 98 S C -0.096 174.705 174.600 0.335 0.000 0.970 98 S CA -0.121 58.248 58.200 0.282 0.000 0.912 98 S CB -0.085 63.249 63.200 0.223 0.000 0.790 98 S HN 0.690 nan 8.310 nan 0.000 0.504 99 Y N 1.081 121.519 120.300 0.230 0.000 2.480 99 Y HA 0.529 5.079 4.550 0.001 0.000 0.329 99 Y C -1.858 174.129 175.900 0.145 0.000 1.127 99 Y CA -1.115 57.079 58.100 0.157 0.000 1.037 99 Y CB 1.058 39.622 38.460 0.174 0.000 1.320 99 Y HN -0.142 nan 8.280 nan 0.000 0.446 100 K N 3.521 123.402 120.400 -0.866 0.000 2.422 100 K HA 0.556 4.877 4.320 0.001 0.000 0.251 100 K C -1.163 174.375 176.600 -1.770 0.000 0.933 100 K CA -0.943 54.629 56.287 -1.192 0.000 0.798 100 K CB 2.256 34.429 32.500 -0.544 0.000 1.238 100 K HN 0.518 nan 8.250 nan 0.000 0.428 101 S N 2.251 116.456 115.700 -2.492 0.000 2.399 101 S HA 0.237 4.708 4.470 0.001 0.000 0.198 101 S C -1.179 172.681 174.600 -1.234 0.000 1.294 101 S CA -0.767 56.446 58.200 -1.646 0.000 1.237 101 S CB -0.012 62.347 63.200 -1.402 0.000 1.286 101 S HN 0.455 nan 8.310 nan 0.000 0.404 102 W N 1.603 122.492 121.300 -0.685 0.000 2.210 102 W HA 0.484 5.144 4.660 0.001 0.000 0.330 102 W C 1.291 177.680 176.519 -0.216 0.000 1.334 102 W CA -0.221 56.935 57.345 -0.315 0.000 1.227 102 W CB 0.414 29.743 29.460 -0.218 0.000 1.178 102 W HN 0.536 nan 8.180 nan 0.000 0.560 103 G N 2.203 111.106 108.800 0.172 0.000 2.588 103 G HA2 0.400 4.361 3.960 0.001 0.000 0.281 103 G HA3 0.400 4.361 3.960 0.001 0.000 0.281 103 G C -0.525 174.413 174.900 0.063 0.000 1.236 103 G CA -1.065 44.081 45.100 0.077 0.000 0.969 103 G HN 0.485 nan 8.290 nan 0.000 0.504 104 I N 0.954 121.536 120.570 0.020 0.000 2.742 104 I HA 0.205 4.375 4.170 0.001 0.000 0.287 104 I C 1.532 177.646 176.117 -0.005 0.000 1.186 104 I CA 1.813 63.112 61.300 -0.000 0.000 1.417 104 I CB 0.366 38.359 38.000 -0.011 0.000 1.377 104 I HN 0.887 nan 8.210 nan 0.000 0.556 105 G N 4.111 112.895 108.800 -0.027 0.000 2.157 105 G HA2 -0.143 3.818 3.960 0.001 0.000 0.248 105 G HA3 -0.143 3.818 3.960 0.001 0.000 0.248 105 G C 0.137 174.993 174.900 -0.073 0.000 0.979 105 G CA -0.052 45.020 45.100 -0.046 0.000 0.650 105 G HN 1.027 nan 8.290 nan 0.000 0.529 106 A N 0.448 123.222 122.820 -0.077 0.000 2.337 106 A HA 0.923 5.244 4.320 0.001 0.000 0.331 106 A C -2.142 175.115 177.584 -0.544 0.000 1.137 106 A CA -1.411 50.518 52.037 -0.180 0.000 0.807 106 A CB 1.686 20.739 19.000 0.088 0.000 1.250 106 A HN 0.180 nan 8.150 nan 0.000 0.468 107 P HA 0.145 nan 4.420 nan 0.000 0.275 107 P C -0.045 177.085 177.300 -0.284 0.000 1.228 107 P CA -0.009 62.671 63.100 -0.701 0.000 0.786 107 P CB 1.094 32.318 31.700 -0.794 0.000 0.927 108 S N 1.090 116.702 115.700 -0.147 0.000 2.531 108 S HA 0.131 4.602 4.470 0.001 0.000 0.279 108 S C 1.325 175.879 174.600 -0.077 0.000 1.305 108 S CA -0.046 58.098 58.200 -0.093 0.000 1.058 108 S CB -0.203 62.961 63.200 -0.060 0.000 0.899 108 S HN 0.474 nan 8.310 nan 0.000 0.493 109 S N 3.852 119.512 115.700 -0.066 0.000 2.517 109 S HA 0.076 4.547 4.470 0.001 0.000 0.214 109 S C 1.377 175.955 174.600 -0.036 0.000 0.991 109 S CA 0.082 58.255 58.200 -0.046 0.000 0.906 109 S CB 0.051 63.226 63.200 -0.042 0.000 0.789 109 S HN 0.502 nan 8.310 nan 0.000 0.513 110 V N 2.384 122.275 119.914 -0.038 0.000 2.341 110 V HA 0.143 4.264 4.120 0.001 0.000 0.240 110 V C 0.310 176.387 176.094 -0.029 0.000 1.035 110 V CA 1.043 63.326 62.300 -0.028 0.000 1.033 110 V CB -0.588 31.220 31.823 -0.025 0.000 0.678 110 V HN 0.504 nan 8.190 nan 0.000 0.464 111 N N 1.564 120.242 118.700 -0.038 0.000 3.044 111 N HA 0.259 5.000 4.740 0.001 0.000 0.254 111 N C -2.840 172.619 175.510 -0.085 0.000 1.253 111 N CA -1.081 51.943 53.050 -0.043 0.000 0.944 111 N CB 0.945 39.417 38.487 -0.025 0.000 1.217 111 N HN 0.374 nan 8.380 nan 0.000 0.498 112 P HA 0.091 nan 4.420 nan 0.000 0.271 112 P C 0.221 177.236 177.300 -0.475 0.000 1.226 112 P CA 0.034 62.977 63.100 -0.262 0.000 0.765 112 P CB 1.069 32.607 31.700 -0.270 0.000 0.835 113 G N 1.935 110.560 108.800 -0.293 0.000 2.451 113 G HA2 0.344 4.304 3.960 0.001 0.000 0.303 113 G HA3 0.344 4.304 3.960 0.001 0.000 0.303 113 G C -0.632 174.069 174.900 -0.331 0.000 1.166 113 G CA -0.393 44.542 45.100 -0.276 0.000 0.884 113 G HN 0.395 nan 8.290 nan 0.000 0.514 114 Y N -0.735 119.655 120.300 0.151 0.000 2.531 114 Y HA 0.355 4.905 4.550 0.001 0.000 0.249 114 Y C 1.052 176.995 175.900 0.072 0.000 1.168 114 Y CA -1.090 57.038 58.100 0.046 0.000 1.226 114 Y CB 0.146 38.544 38.460 -0.104 0.000 1.177 114 Y HN 0.382 nan 8.280 nan 0.000 0.527 115 c N -0.450 118.289 118.600 0.232 0.000 2.971 115 c HA 0.834 5.404 4.570 0.001 0.000 0.310 115 c C -0.232 174.097 174.090 0.399 0.000 1.285 115 c CA -1.096 55.257 56.329 0.039 0.000 1.593 115 c CB 1.978 44.248 42.510 -0.399 0.000 2.076 115 c HN -0.116 nan 8.230 nan 0.000 0.472 116 V N 2.323 122.479 119.914 0.403 0.000 2.540 116 V HA 0.719 4.839 4.120 0.001 0.000 0.302 116 V C -0.151 176.264 176.094 0.536 0.000 1.035 116 V CA -0.174 62.339 62.300 0.354 0.000 0.873 116 V CB 1.979 33.756 31.823 -0.077 0.000 0.992 116 V HN 1.053 nan 8.190 nan 0.000 0.428 117 S N 4.489 120.415 115.700 0.376 0.000 2.600 117 S HA 0.818 5.289 4.470 0.001 0.000 0.300 117 S C -0.796 173.906 174.600 0.169 0.000 1.087 117 S CA -0.895 57.456 58.200 0.252 0.000 0.965 117 S CB 1.717 64.903 63.200 -0.024 0.000 1.089 117 S HN 0.477 nan 8.310 nan 0.000 0.496 118 L N 2.260 123.595 121.223 0.188 0.000 2.326 118 L HA 0.482 4.823 4.340 0.001 0.000 0.278 118 L C 0.567 177.592 176.870 0.258 0.000 1.092 118 L CA -0.449 54.564 54.840 0.289 0.000 0.810 118 L CB 1.201 43.478 42.059 0.364 0.000 1.153 118 L HN 0.941 nan 8.230 nan 0.000 0.439 119 T N -2.385 112.261 114.554 0.153 0.000 2.794 119 T HA 0.216 4.566 4.350 0.001 0.000 0.280 119 T C 0.973 175.430 174.700 -0.405 0.000 0.987 119 T CA -0.377 61.700 62.100 -0.038 0.000 0.993 119 T CB 1.689 70.541 68.868 -0.026 0.000 0.939 119 T HN 0.660 nan 8.240 nan 0.000 0.449 120 S N 2.196 117.540 115.700 -0.594 0.000 2.423 120 S HA -0.164 4.306 4.470 0.001 0.000 0.231 120 S C 2.129 176.416 174.600 -0.521 0.000 1.014 120 S CA 0.972 58.512 58.200 -1.100 0.000 0.965 120 S CB -1.008 61.868 63.200 -0.539 0.000 0.785 120 S HN 0.985 nan 8.310 nan 0.000 0.495 121 S N 1.891 117.443 115.700 -0.247 0.000 2.469 121 S HA -0.083 4.388 4.470 0.001 0.000 0.238 121 S C 1.601 176.112 174.600 -0.149 0.000 0.998 121 S CA 1.146 59.258 58.200 -0.145 0.000 0.957 121 S CB -1.134 62.014 63.200 -0.087 0.000 0.764 121 S HN 0.813 nan 8.310 nan 0.000 0.514 122 T N -3.474 110.969 114.554 -0.186 0.000 3.174 122 T HA 0.579 4.930 4.350 0.001 0.000 0.269 122 T C 1.254 175.865 174.700 -0.149 0.000 1.017 122 T CA 0.262 62.286 62.100 -0.126 0.000 0.899 122 T CB -0.009 68.822 68.868 -0.062 0.000 1.077 122 T HN 1.107 nan 8.240 nan 0.000 0.552 123 G N 1.509 110.142 108.800 -0.278 0.000 2.143 123 G HA2 -0.270 3.691 3.960 0.001 0.000 0.248 123 G HA3 -0.270 3.691 3.960 0.001 0.000 0.248 123 G C 0.363 175.220 174.900 -0.073 0.000 0.991 123 G CA -0.234 44.743 45.100 -0.204 0.000 0.689 123 G HN 0.717 nan 8.290 nan 0.000 0.522 124 F N -1.775 118.163 119.950 -0.020 0.000 3.057 124 F HA -0.244 4.284 4.527 0.001 0.000 0.287 124 F C 1.576 177.406 175.800 0.050 0.000 0.834 124 F CA 1.733 59.733 58.000 0.001 0.000 1.147 124 F CB -1.944 37.021 39.000 -0.059 0.000 1.245 124 F HN 0.492 nan 8.300 nan 0.000 0.509 125 Q N -0.890 118.995 119.800 0.143 0.000 2.352 125 Q HA 0.132 4.472 4.340 0.001 0.000 0.212 125 Q C 0.781 176.845 176.000 0.107 0.000 0.888 125 Q CA 0.526 56.407 55.803 0.130 0.000 0.934 125 Q CB 0.604 29.375 28.738 0.055 0.000 1.093 125 Q HN 0.353 nan 8.270 nan 0.000 0.523 126 K N -0.377 120.086 120.400 0.106 0.000 2.352 126 K HA 0.358 4.678 4.320 0.001 0.000 0.240 126 K C -1.181 175.597 176.600 0.296 0.000 1.017 126 K CA -0.712 55.595 56.287 0.033 0.000 0.851 126 K CB 1.497 33.983 32.500 -0.023 0.000 1.261 126 K HN -0.139 nan 8.250 nan 0.000 0.451 127 W N 1.266 122.554 121.300 -0.021 0.000 2.639 127 W HA 0.528 5.188 4.660 0.001 0.000 0.347 127 W C -0.130 176.473 176.519 0.140 0.000 1.067 127 W CA -0.818 56.513 57.345 -0.022 0.000 1.218 127 W CB 0.960 30.198 29.460 -0.369 0.000 1.393 127 W HN 0.434 nan 8.180 nan 0.000 0.557 128 K N 2.196 122.835 120.400 0.399 0.000 2.464 128 K HA 0.216 4.537 4.320 0.001 0.000 0.253 128 K C -0.847 175.970 176.600 0.361 0.000 0.933 128 K CA -0.519 55.976 56.287 0.346 0.000 0.801 128 K CB 1.601 34.215 32.500 0.190 0.000 1.271 128 K HN 0.492 nan 8.250 nan 0.000 0.430 129 D N 3.470 124.067 120.400 0.329 0.000 2.308 129 D HA 0.272 4.913 4.640 0.001 0.000 0.251 129 D C 0.083 176.526 176.300 0.239 0.000 1.127 129 D CA -0.390 53.792 54.000 0.304 0.000 0.876 129 D CB 1.358 42.308 40.800 0.251 0.000 1.176 129 D HN 0.293 nan 8.370 nan 0.000 0.446 130 V N -1.917 118.185 119.914 0.312 0.000 3.160 130 V HA 0.618 4.739 4.120 0.001 0.000 0.310 130 V C -3.016 173.256 176.094 0.296 0.000 1.181 130 V CA -2.762 59.717 62.300 0.299 0.000 1.047 130 V CB 1.457 33.532 31.823 0.421 0.000 1.068 130 V HN 0.270 nan 8.190 nan 0.000 0.441 131 P HA 0.246 nan 4.420 nan 0.000 0.267 131 P C 0.581 178.096 177.300 0.357 0.000 1.205 131 P CA 0.044 63.275 63.100 0.218 0.000 0.765 131 P CB 0.511 32.302 31.700 0.151 0.000 0.828 132 c N 2.208 120.966 118.600 0.264 0.000 2.422 132 c HA -0.086 4.485 4.570 0.001 0.000 0.286 132 c C 1.924 176.161 174.090 0.245 0.000 1.412 132 c CA 0.731 57.177 56.329 0.195 0.000 1.786 132 c CB -1.318 41.211 42.510 0.031 0.000 1.835 132 c HN 0.618 nan 8.230 nan 0.000 0.533 133 E N 0.483 120.807 120.200 0.206 0.000 2.479 133 E HA 0.066 4.417 4.350 0.001 0.000 0.193 133 E C -0.471 176.201 176.600 0.119 0.000 1.049 133 E CA 0.204 56.694 56.400 0.149 0.000 0.870 133 E CB -0.486 29.274 29.700 0.100 0.000 0.944 133 E HN 0.487 nan 8.360 nan 0.000 0.492 134 D N 2.264 122.732 120.400 0.113 0.000 2.449 134 D HA 0.071 4.711 4.640 0.001 0.000 0.236 134 D C -0.037 176.119 176.300 -0.240 0.000 1.149 134 D CA 0.504 54.368 54.000 -0.227 0.000 0.878 134 D CB 0.730 41.090 40.800 -0.733 0.000 1.198 134 D HN -0.103 nan 8.370 nan 0.000 0.446 135 K N 2.131 122.293 120.400 -0.397 0.000 2.389 135 K HA 0.322 4.643 4.320 0.001 0.000 0.261 135 K C -0.908 175.572 176.600 -0.201 0.000 1.014 135 K CA -0.564 55.654 56.287 -0.115 0.000 0.920 135 K CB 0.830 33.341 32.500 0.019 0.000 1.149 135 K HN 0.201 nan 8.250 nan 0.000 0.444 136 F N -0.011 119.964 119.950 0.041 0.000 2.593 136 F HA 0.268 4.796 4.527 0.001 0.000 0.320 136 F C 1.119 176.981 175.800 0.103 0.000 1.060 136 F CA -1.260 56.639 58.000 -0.168 0.000 0.940 136 F CB 1.245 39.776 39.000 -0.783 0.000 1.268 136 F HN 0.394 nan 8.300 nan 0.000 0.475 137 S N 1.221 117.102 115.700 0.302 0.000 2.612 137 S HA 0.673 5.144 4.470 0.001 0.000 0.253 137 S C -0.757 174.084 174.600 0.401 0.000 1.346 137 S CA -0.226 58.078 58.200 0.173 0.000 0.976 137 S CB 0.363 63.557 63.200 -0.011 0.000 0.949 137 S HN 0.599 nan 8.310 nan 0.000 0.584 138 F N -3.816 116.145 119.950 0.018 0.000 2.719 138 F HA 0.695 5.223 4.527 0.001 0.000 0.309 138 F C -1.722 174.111 175.800 0.055 0.000 1.138 138 F CA -1.509 56.579 58.000 0.146 0.000 0.943 138 F CB 0.854 39.962 39.000 0.180 0.000 1.304 138 F HN 0.422 nan 8.300 nan 0.000 0.445 139 V N 1.528 121.633 119.914 0.318 0.000 2.495 139 V HA 0.520 4.641 4.120 0.001 0.000 0.298 139 V C -0.393 175.762 176.094 0.102 0.000 1.031 139 V CA -0.654 61.737 62.300 0.151 0.000 0.871 139 V CB 1.410 33.346 31.823 0.188 0.000 0.988 139 V HN 1.084 nan 8.190 nan 0.000 0.432 140 c N 4.280 122.779 118.600 -0.168 0.000 2.365 140 c HA 0.687 5.258 4.570 0.001 0.000 0.349 140 c C 0.152 174.155 174.090 -0.145 0.000 1.191 140 c CA -0.794 55.420 56.329 -0.191 0.000 2.114 140 c CB 1.069 43.316 42.510 -0.438 0.000 2.367 140 c HN 0.939 nan 8.230 nan 0.000 0.530 141 K N 1.878 122.230 120.400 -0.080 0.000 2.443 141 K HA 0.720 5.041 4.320 0.001 0.000 0.252 141 K C -1.427 175.214 176.600 0.068 0.000 0.933 141 K CA -0.276 55.859 56.287 -0.254 0.000 0.792 141 K CB 1.249 33.483 32.500 -0.442 0.000 1.185 141 K HN 0.731 nan 8.250 nan 0.000 0.425 142 F N 0.188 120.102 119.950 -0.060 0.000 2.645 142 F HA 0.518 5.045 4.527 0.001 0.000 0.310 142 F C -1.436 174.414 175.800 0.082 0.000 1.102 142 F CA -1.211 56.832 58.000 0.071 0.000 0.952 142 F CB 1.215 40.249 39.000 0.057 0.000 1.326 142 F HN 0.308 nan 8.300 nan 0.000 0.456 143 K N 2.747 123.231 120.400 0.140 0.000 2.248 143 K HA 0.562 4.882 4.320 0.001 0.000 0.281 143 K C -0.711 175.898 176.600 0.014 0.000 1.054 143 K CA 0.171 56.333 56.287 -0.209 0.000 0.903 143 K CB 0.204 32.553 32.500 -0.251 0.000 1.077 143 K HN 0.852 nan 8.250 nan 0.000 0.474 144 N N 0.000 118.641 118.700 -0.099 0.000 1.763 144 N HA 0.000 4.741 4.740 0.001 0.000 0.220 144 N CA 0.000 53.065 53.050 0.025 0.000 0.885 144 N CB 0.000 38.504 38.487 0.028 0.000 1.341 144 N HN 0.000 nan 8.380 nan 0.000 0.667