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 1zsz_1_C DATA FIRST_RESID 5 DATA SEQUENCE SSPKRPYYLR GFYDWLVDNS FTPYLVVDAT YLGVNVPVEY VKDGQIVLNL DATA SEQUENCE SASATGNLQL TNDFIQFNQR FKGVSRELYI PMGAALAIYA RENGDGMMFE DATA SEQUENCE PEEIYDELN 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.567 174.600 -0.055 0.000 1.055 5 S CA 0.000 58.170 58.200 -0.049 0.000 1.107 5 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 6 S N 1.053 116.722 115.700 -0.052 0.000 2.589 6 S HA 0.643 5.113 4.470 0.000 0.000 0.265 6 S C -2.531 172.038 174.600 -0.050 0.000 1.342 6 S CA -0.660 57.517 58.200 -0.040 0.000 1.005 6 S CB -0.915 62.292 63.200 0.012 0.000 0.909 6 S HN 0.673 nan 8.310 nan 0.000 0.555 7 P HA 0.301 nan 4.420 nan 0.000 0.272 7 P C -0.006 177.340 177.300 0.076 0.000 1.223 7 P CA -0.543 62.544 63.100 -0.022 0.000 0.784 7 P CB 0.446 32.081 31.700 -0.108 0.000 0.923 8 K N 1.269 121.715 120.400 0.076 0.000 2.314 8 K HA 0.008 4.328 4.320 0.000 0.000 0.198 8 K C 1.962 178.661 176.600 0.166 0.000 1.045 8 K CA 0.176 56.481 56.287 0.029 0.000 0.988 8 K CB 0.017 32.461 32.500 -0.094 0.000 0.783 8 K HN 0.310 nan 8.250 nan 0.000 0.484 9 R N 1.613 122.244 120.500 0.217 0.000 2.159 9 R HA -0.191 4.149 4.340 0.000 0.000 0.249 9 R C -1.026 175.220 176.300 -0.089 0.000 1.136 9 R CA 2.156 58.286 56.100 0.050 0.000 0.951 9 R CB -1.046 29.211 30.300 -0.071 0.000 0.876 9 R HN 0.067 nan 8.270 nan 0.000 0.440 10 P HA -0.141 nan 4.420 nan 0.000 0.216 10 P C 0.496 177.679 177.300 -0.195 0.000 1.150 10 P CA 1.420 64.408 63.100 -0.186 0.000 0.837 10 P CB -0.115 31.439 31.700 -0.243 0.000 0.786 11 Y N -2.475 117.778 120.300 -0.079 0.000 2.220 11 Y HA -0.121 4.429 4.550 0.000 0.000 0.291 11 Y C 2.480 178.397 175.900 0.029 0.000 1.129 11 Y CA 1.162 59.216 58.100 -0.077 0.000 1.161 11 Y CB -1.462 36.887 38.460 -0.185 0.000 0.997 11 Y HN -0.000 nan 8.280 nan 0.000 0.522 12 Y N -1.151 119.301 120.300 0.254 0.000 2.224 12 Y HA -0.248 4.302 4.550 0.000 0.000 0.289 12 Y C 2.364 178.476 175.900 0.354 0.000 1.146 12 Y CA 0.419 58.694 58.100 0.290 0.000 1.182 12 Y CB -0.253 38.398 38.460 0.319 0.000 0.983 12 Y HN 0.128 nan 8.280 nan 0.000 0.524 13 L N 0.683 122.141 121.223 0.391 0.000 1.994 13 L HA -0.207 4.133 4.340 0.000 0.000 0.208 13 L C 2.213 179.283 176.870 0.334 0.000 1.071 13 L CA 1.759 56.812 54.840 0.354 0.000 0.745 13 L CB -0.598 41.471 42.059 0.016 0.000 0.892 13 L HN 0.043 nan 8.230 nan 0.000 0.431 14 R N -0.871 119.735 120.500 0.176 0.000 2.075 14 R HA -0.066 4.274 4.340 0.000 0.000 0.232 14 R C 2.194 178.655 176.300 0.268 0.000 1.126 14 R CA 1.075 57.265 56.100 0.150 0.000 0.963 14 R CB -0.900 29.399 30.300 -0.002 0.000 0.858 14 R HN 0.576 nan 8.270 nan 0.000 0.435 15 G N 0.329 109.302 108.800 0.287 0.000 2.421 15 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 15 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 15 G C 1.208 176.322 174.900 0.357 0.000 1.171 15 G CA 0.360 45.640 45.100 0.300 0.000 0.775 15 G HN 0.223 nan 8.290 nan 0.000 0.543 16 F N -0.333 119.811 119.950 0.323 0.000 2.259 16 F HA 0.088 4.615 4.527 0.000 0.000 0.298 16 F C 2.286 178.316 175.800 0.384 0.000 1.088 16 F CA 0.868 59.072 58.000 0.340 0.000 1.358 16 F CB -0.111 39.054 39.000 0.275 0.000 1.040 16 F HN 0.219 nan 8.300 nan 0.000 0.505 17 Y N 0.962 121.480 120.300 0.364 0.000 2.181 17 Y HA -0.267 4.283 4.550 0.000 0.000 0.288 17 Y C 2.158 178.141 175.900 0.139 0.000 1.146 17 Y CA 2.098 60.340 58.100 0.236 0.000 1.164 17 Y CB -0.473 38.086 38.460 0.164 0.000 0.982 17 Y HN -0.012 nan 8.280 nan 0.000 0.515 18 D N -0.881 119.702 120.400 0.305 0.000 2.178 18 D HA -0.204 4.436 4.640 0.000 0.000 0.202 18 D C 1.702 178.032 176.300 0.049 0.000 0.974 18 D CA 1.245 55.345 54.000 0.167 0.000 0.841 18 D CB -0.835 40.077 40.800 0.188 0.000 0.953 18 D HN 0.593 nan 8.370 nan 0.000 0.478 19 W N 1.738 122.967 121.300 -0.118 0.000 2.358 19 W HA -0.088 4.572 4.660 0.000 0.000 0.303 19 W C 1.986 178.377 176.519 -0.213 0.000 1.208 19 W CA 1.003 58.225 57.345 -0.206 0.000 1.274 19 W CB -0.464 28.772 29.460 -0.373 0.000 1.138 19 W HN -0.118 nan 8.180 nan 0.000 0.515 20 L N -0.258 120.835 121.223 -0.216 0.000 1.989 20 L HA -0.276 4.064 4.340 0.000 0.000 0.211 20 L C 2.348 179.008 176.870 -0.350 0.000 1.071 20 L CA 1.576 56.260 54.840 -0.261 0.000 0.749 20 L CB -1.406 40.632 42.059 -0.034 0.000 0.890 20 L HN -0.143 nan 8.230 nan 0.000 0.431 21 V N -0.250 119.457 119.914 -0.344 0.000 2.295 21 V HA -0.296 3.824 4.120 0.000 0.000 0.246 21 V C 2.005 177.920 176.094 -0.298 0.000 1.049 21 V CA 1.950 64.066 62.300 -0.307 0.000 1.024 21 V CB -0.579 31.087 31.823 -0.261 0.000 0.648 21 V HN 0.440 nan 8.190 nan 0.000 0.447 22 D N 0.109 120.333 120.400 -0.295 0.000 2.263 22 D HA -0.100 4.540 4.640 0.000 0.000 0.208 22 D C 1.547 177.594 176.300 -0.420 0.000 0.971 22 D CA 0.889 54.719 54.000 -0.283 0.000 0.867 22 D CB -0.323 40.352 40.800 -0.207 0.000 0.929 22 D HN 0.402 nan 8.370 nan 0.000 0.492 23 N N 0.126 118.434 118.700 -0.655 0.000 2.279 23 N HA 0.021 4.761 4.740 0.000 0.000 0.226 23 N C -0.386 174.508 175.510 -1.027 0.000 1.126 23 N CA 0.038 52.553 53.050 -0.892 0.000 0.846 23 N CB 0.620 38.341 38.487 -1.277 0.000 1.050 23 N HN -0.196 nan 8.380 nan 0.000 0.502 24 S N 0.213 115.537 115.700 -0.626 0.000 3.581 24 S HA -0.192 4.278 4.470 0.000 0.000 0.354 24 S C 0.013 174.366 174.600 -0.412 0.000 1.059 24 S CA 0.646 58.574 58.200 -0.453 0.000 1.060 24 S CB -1.829 61.150 63.200 -0.368 0.000 0.908 24 S HN 0.379 nan 8.310 nan 0.000 0.475 25 F N 0.392 120.188 119.950 -0.257 0.000 2.440 25 F HA 0.393 4.920 4.527 0.000 0.000 0.328 25 F C 1.119 176.806 175.800 -0.189 0.000 1.070 25 F CA -1.063 56.807 58.000 -0.216 0.000 1.011 25 F CB 1.209 40.063 39.000 -0.242 0.000 1.226 25 F HN -0.122 nan 8.300 nan 0.000 0.491 26 T N 3.490 118.086 114.554 0.070 0.000 2.727 26 T HA 0.245 4.595 4.350 0.000 0.000 0.298 26 T C -2.612 172.084 174.700 -0.008 0.000 0.942 26 T CA -1.472 60.629 62.100 0.002 0.000 0.997 26 T CB 0.764 69.631 68.868 -0.002 0.000 0.917 26 T HN 0.104 nan 8.240 nan 0.000 0.487 27 P HA 0.226 nan 4.420 nan 0.000 0.271 27 P C -1.077 176.345 177.300 0.204 0.000 1.233 27 P CA -0.301 62.817 63.100 0.030 0.000 0.764 27 P CB 0.209 31.833 31.700 -0.127 0.000 0.825 28 Y N 2.886 123.010 120.300 -0.292 0.000 2.364 28 Y HA 0.515 5.065 4.550 0.000 0.000 0.340 28 Y C -0.130 175.533 175.900 -0.396 0.000 0.975 28 Y CA -1.245 56.594 58.100 -0.434 0.000 1.089 28 Y CB 1.652 39.601 38.460 -0.852 0.000 1.192 28 Y HN 0.200 nan 8.280 nan 0.000 0.454 29 L N 4.074 125.233 121.223 -0.107 0.000 2.313 29 L HA 0.698 5.039 4.340 0.000 0.000 0.283 29 L C -1.207 175.671 176.870 0.014 0.000 1.013 29 L CA -0.646 54.191 54.840 -0.006 0.000 0.816 29 L CB 1.423 43.518 42.059 0.061 0.000 1.236 29 L HN 0.359 nan 8.230 nan 0.000 0.419 30 V N 5.945 125.904 119.914 0.076 0.000 2.407 30 V HA 0.510 4.630 4.120 0.000 0.000 0.278 30 V C -0.236 175.905 176.094 0.079 0.000 1.037 30 V CA -0.481 61.880 62.300 0.102 0.000 0.900 30 V CB 1.462 33.371 31.823 0.142 0.000 0.983 30 V HN 0.544 nan 8.190 nan 0.000 0.459 31 V N 3.407 123.357 119.914 0.059 0.000 2.604 31 V HA 0.370 4.490 4.120 0.000 0.000 0.305 31 V C -0.303 175.813 176.094 0.037 0.000 1.043 31 V CA -0.806 61.512 62.300 0.031 0.000 0.888 31 V CB 2.210 34.045 31.823 0.020 0.000 0.995 31 V HN 0.891 nan 8.190 nan 0.000 0.429 32 D N 3.386 123.802 120.400 0.026 0.000 2.359 32 D HA 0.282 4.922 4.640 0.000 0.000 0.250 32 D C 1.036 177.390 176.300 0.089 0.000 1.264 32 D CA 0.275 54.315 54.000 0.067 0.000 0.911 32 D CB 1.584 42.441 40.800 0.096 0.000 1.056 32 D HN 0.644 nan 8.370 nan 0.000 0.499 33 A N 3.074 125.938 122.820 0.073 0.000 2.070 33 A HA -0.144 4.176 4.320 0.000 0.000 0.220 33 A C 1.950 179.582 177.584 0.080 0.000 1.159 33 A CA 1.803 53.880 52.037 0.068 0.000 0.656 33 A CB -0.562 18.469 19.000 0.052 0.000 0.800 33 A HN 0.638 nan 8.150 nan 0.000 0.453 34 T N -4.560 110.049 114.554 0.091 0.000 3.129 34 T HA 0.097 4.447 4.350 0.000 0.000 0.251 34 T C 0.484 175.241 174.700 0.095 0.000 1.117 34 T CA -0.150 61.995 62.100 0.075 0.000 1.034 34 T CB -0.531 68.371 68.868 0.056 0.000 0.968 34 T HN 0.322 nan 8.240 nan 0.000 0.526 35 Y N 1.806 122.115 120.300 0.016 0.000 2.442 35 Y HA 0.417 4.967 4.550 0.000 0.000 0.330 35 Y C 0.086 176.000 175.900 0.024 0.000 1.129 35 Y CA -1.505 56.607 58.100 0.020 0.000 1.365 35 Y CB 0.253 38.719 38.460 0.010 0.000 1.233 35 Y HN 0.019 nan 8.280 nan 0.000 0.529 36 L N 5.745 126.826 121.223 -0.237 0.000 2.453 36 L HA 0.210 4.550 4.340 0.000 0.000 0.272 36 L C 1.168 178.107 176.870 0.114 0.000 1.182 36 L CA 1.532 56.326 54.840 -0.077 0.000 0.858 36 L CB 0.544 42.507 42.059 -0.160 0.000 1.120 36 L HN 0.976 nan 8.230 nan 0.000 0.474 37 G N 2.042 110.917 108.800 0.126 0.000 2.254 37 G HA2 -0.216 3.744 3.960 0.000 0.000 0.225 37 G HA3 -0.216 3.744 3.960 0.000 0.000 0.225 37 G C 0.195 175.241 174.900 0.243 0.000 1.003 37 G CA -0.142 45.080 45.100 0.203 0.000 0.622 37 G HN 0.473 nan 8.290 nan 0.000 0.507 38 V N 1.632 121.661 119.914 0.191 0.000 2.540 38 V HA 0.288 4.408 4.120 0.000 0.000 0.297 38 V C 0.630 176.766 176.094 0.071 0.000 1.024 38 V CA 0.996 63.366 62.300 0.117 0.000 1.105 38 V CB 1.167 33.041 31.823 0.085 0.000 0.938 38 V HN 0.523 nan 8.190 nan 0.000 0.482 39 N N 4.378 123.109 118.700 0.052 0.000 2.623 39 N HA 0.602 5.342 4.740 0.000 0.000 0.256 39 N C -1.080 174.355 175.510 -0.125 0.000 1.045 39 N CA -0.465 52.571 53.050 -0.023 0.000 0.863 39 N CB 1.466 39.949 38.487 -0.007 0.000 1.182 39 N HN 0.585 nan 8.380 nan 0.000 0.523 40 V N 0.886 120.694 119.914 -0.177 0.000 3.147 40 V HA 0.698 4.818 4.120 0.000 0.000 0.306 40 V C -2.816 173.062 176.094 -0.361 0.000 1.209 40 V CA -2.170 59.922 62.300 -0.347 0.000 1.023 40 V CB 1.357 32.964 31.823 -0.360 0.000 1.059 40 V HN 0.343 nan 8.190 nan 0.000 0.435 41 P HA 0.150 nan 4.420 nan 0.000 0.263 41 P C 1.219 178.412 177.300 -0.179 0.000 1.195 41 P CA 0.488 63.363 63.100 -0.374 0.000 0.762 41 P CB 0.917 32.258 31.700 -0.599 0.000 0.799 42 V N 1.905 121.794 119.914 -0.042 0.000 2.453 42 V HA -0.252 3.868 4.120 0.000 0.000 0.252 42 V C 1.121 177.258 176.094 0.073 0.000 1.068 42 V CA 1.609 63.920 62.300 0.019 0.000 1.070 42 V CB -1.250 30.595 31.823 0.036 0.000 0.664 42 V HN 0.470 nan 8.190 nan 0.000 0.461 43 E N -1.150 119.124 120.200 0.124 0.000 2.322 43 E HA 0.087 4.437 4.350 0.000 0.000 0.195 43 E C 0.771 177.435 176.600 0.107 0.000 1.198 43 E CA 0.201 56.705 56.400 0.174 0.000 1.132 43 E CB -0.098 29.825 29.700 0.372 0.000 1.213 43 E HN 0.811 nan 8.360 nan 0.000 0.450 44 Y N -1.145 119.055 120.300 -0.166 0.000 2.589 44 Y HA 0.093 4.643 4.550 0.000 0.000 0.271 44 Y C 0.675 176.526 175.900 -0.081 0.000 1.107 44 Y CA -0.235 57.754 58.100 -0.186 0.000 1.273 44 Y CB 0.817 39.131 38.460 -0.242 0.000 1.266 44 Y HN -0.187 nan 8.280 nan 0.000 0.504 45 V N 2.821 122.799 119.914 0.108 0.000 2.572 45 V HA 0.116 4.236 4.120 0.000 0.000 0.291 45 V C -0.363 175.761 176.094 0.049 0.000 1.039 45 V CA -0.036 62.304 62.300 0.067 0.000 1.055 45 V CB 0.498 32.352 31.823 0.052 0.000 0.969 45 V HN 0.107 nan 8.190 nan 0.000 0.482 46 K N 3.399 123.824 120.400 0.042 0.000 2.652 46 K HA 0.306 4.626 4.320 0.000 0.000 0.249 46 K C -1.021 175.600 176.600 0.035 0.000 0.986 46 K CA -0.759 55.549 56.287 0.035 0.000 0.867 46 K CB 1.550 34.067 32.500 0.029 0.000 1.201 46 K HN 0.722 nan 8.250 nan 0.000 0.450 47 D N 1.945 122.364 120.400 0.032 0.000 2.716 47 D HA -0.173 4.467 4.640 0.000 0.000 0.239 47 D C 0.799 177.119 176.300 0.034 0.000 1.125 47 D CA 1.753 55.771 54.000 0.030 0.000 0.681 47 D CB -0.951 39.866 40.800 0.027 0.000 1.070 47 D HN 1.127 nan 8.370 nan 0.000 0.432 48 G N -0.473 108.349 108.800 0.037 0.000 2.189 48 G HA2 -0.361 3.599 3.960 0.000 0.000 0.267 48 G HA3 -0.361 3.599 3.960 0.000 0.000 0.267 48 G C 0.318 175.247 174.900 0.048 0.000 0.975 48 G CA 1.184 46.309 45.100 0.041 0.000 0.644 48 G HN 0.545 nan 8.290 nan 0.000 0.537 49 Q N -1.130 118.699 119.800 0.048 0.000 2.587 49 Q HA 0.841 5.181 4.340 0.000 0.000 0.293 49 Q C -0.713 175.321 176.000 0.056 0.000 1.083 49 Q CA -0.864 54.971 55.803 0.053 0.000 0.792 49 Q CB 2.764 31.535 28.738 0.054 0.000 1.484 49 Q HN 0.455 nan 8.270 nan 0.000 0.446 50 I N 0.030 120.637 120.570 0.061 0.000 2.775 50 I HA 0.406 4.577 4.170 0.000 0.000 0.295 50 I C -1.790 174.362 176.117 0.058 0.000 1.287 50 I CA -0.919 60.423 61.300 0.069 0.000 1.029 50 I CB 2.070 40.128 38.000 0.097 0.000 1.282 50 I HN 0.366 nan 8.210 nan 0.000 0.426 51 V N 7.587 127.515 119.914 0.023 0.000 2.357 51 V HA 0.474 4.594 4.120 0.000 0.000 0.284 51 V C -0.235 175.770 176.094 -0.150 0.000 1.018 51 V CA -0.443 61.833 62.300 -0.040 0.000 0.841 51 V CB 1.397 33.214 31.823 -0.011 0.000 0.991 51 V HN 0.470 nan 8.190 nan 0.000 0.437 52 L N 4.067 125.195 121.223 -0.158 0.000 2.329 52 L HA 0.572 4.912 4.340 0.000 0.000 0.279 52 L C 0.152 176.792 176.870 -0.385 0.000 1.014 52 L CA -0.556 54.203 54.840 -0.136 0.000 0.814 52 L CB 1.702 43.827 42.059 0.111 0.000 1.257 52 L HN 0.508 nan 8.230 nan 0.000 0.424 53 N N 3.398 121.872 118.700 -0.377 0.000 2.437 53 N HA 0.226 4.966 4.740 0.000 0.000 0.243 53 N C 0.024 175.413 175.510 -0.202 0.000 1.041 53 N CA -0.113 52.744 53.050 -0.322 0.000 0.940 53 N CB 0.999 39.382 38.487 -0.174 0.000 1.133 53 N HN 0.614 nan 8.380 nan 0.000 0.506 54 L N 1.818 122.966 121.223 -0.125 0.000 2.685 54 L HA 0.115 4.455 4.340 0.000 0.000 0.233 54 L C 1.007 177.897 176.870 0.033 0.000 1.173 54 L CA -0.256 54.489 54.840 -0.159 0.000 0.961 54 L CB -0.514 41.554 42.059 0.016 0.000 1.217 54 L HN 0.449 nan 8.230 nan 0.000 0.478 55 S N -0.211 115.506 115.700 0.028 0.000 2.573 55 S HA 0.211 4.681 4.470 0.000 0.000 0.277 55 S C 1.504 176.134 174.600 0.049 0.000 1.346 55 S CA 0.028 58.257 58.200 0.048 0.000 1.034 55 S CB 1.770 64.993 63.200 0.038 0.000 0.879 55 S HN 0.235 nan 8.310 nan 0.000 0.528 56 A N 2.346 125.208 122.820 0.071 0.000 1.908 56 A HA -0.080 4.240 4.320 0.000 0.000 0.218 56 A C 2.457 180.067 177.584 0.042 0.000 1.181 56 A CA 2.010 54.084 52.037 0.063 0.000 0.627 56 A CB -1.616 17.420 19.000 0.061 0.000 0.818 56 A HN 1.446 nan 8.150 nan 0.000 0.445 57 S N -0.817 114.904 115.700 0.035 0.000 2.515 57 S HA 0.316 4.786 4.470 0.000 0.000 0.231 57 S C 1.558 176.186 174.600 0.045 0.000 0.987 57 S CA 0.887 59.109 58.200 0.037 0.000 0.936 57 S CB -0.148 63.071 63.200 0.030 0.000 0.766 57 S HN 0.876 nan 8.310 nan 0.000 0.528 58 A N 1.159 124.003 122.820 0.040 0.000 2.303 58 A HA 0.432 4.752 4.320 0.000 0.000 0.217 58 A C 1.107 178.726 177.584 0.059 0.000 1.205 58 A CA 0.489 52.557 52.037 0.050 0.000 0.875 58 A CB -0.090 18.933 19.000 0.039 0.000 0.910 58 A HN 0.638 nan 8.150 nan 0.000 0.501 59 T N -4.125 110.451 114.554 0.037 0.000 2.887 59 T HA 0.682 5.032 4.350 0.000 0.000 0.292 59 T C -0.168 174.599 174.700 0.111 0.000 1.087 59 T CA -0.233 61.913 62.100 0.075 0.000 1.009 59 T CB 1.697 70.484 68.868 -0.135 0.000 1.203 59 T HN 0.730 nan 8.240 nan 0.000 0.518 60 G N -0.010 108.896 108.800 0.177 0.000 2.638 60 G HA2 0.526 4.486 3.960 0.000 0.000 0.302 60 G HA3 0.526 4.486 3.960 0.000 0.000 0.302 60 G C -0.332 174.659 174.900 0.152 0.000 1.365 60 G CA -0.983 44.197 45.100 0.133 0.000 0.987 60 G HN 0.862 nan 8.290 nan 0.000 0.495 61 N N -0.852 117.911 118.700 0.106 0.000 2.721 61 N HA -0.167 4.573 4.740 0.000 0.000 0.249 61 N C 0.227 175.815 175.510 0.131 0.000 1.072 61 N CA 0.483 53.594 53.050 0.101 0.000 0.710 61 N CB -0.761 37.782 38.487 0.093 0.000 0.993 61 N HN 0.588 nan 8.380 nan 0.000 0.547 62 L N 0.959 122.251 121.223 0.115 0.000 2.540 62 L HA 0.006 4.347 4.340 0.000 0.000 0.276 62 L C 0.425 177.325 176.870 0.050 0.000 1.212 62 L CA 0.950 55.851 54.840 0.103 0.000 0.893 62 L CB 0.349 42.389 42.059 -0.033 0.000 1.138 62 L HN 0.126 nan 8.230 nan 0.000 0.491 63 Q N 6.029 125.885 119.800 0.093 0.000 2.321 63 Q HA 0.501 4.841 4.340 0.000 0.000 0.270 63 Q C -1.269 174.708 176.000 -0.039 0.000 1.032 63 Q CA -0.470 55.356 55.803 0.038 0.000 0.784 63 Q CB 2.074 30.905 28.738 0.154 0.000 1.264 63 Q HN 0.632 nan 8.270 nan 0.000 0.448 64 L N 3.063 124.190 121.223 -0.160 0.000 2.435 64 L HA 0.338 4.678 4.340 0.000 0.000 0.253 64 L C 0.349 177.040 176.870 -0.299 0.000 1.087 64 L CA -0.480 54.226 54.840 -0.223 0.000 0.950 64 L CB 0.648 42.553 42.059 -0.256 0.000 1.304 64 L HN 0.682 nan 8.230 nan 0.000 0.453 65 T N -3.143 111.143 114.554 -0.446 0.000 2.849 65 T HA 0.235 4.585 4.350 0.000 0.000 0.276 65 T C 1.037 175.465 174.700 -0.454 0.000 0.971 65 T CA -0.601 61.186 62.100 -0.521 0.000 0.949 65 T CB 1.230 69.585 68.868 -0.855 0.000 1.093 65 T HN 0.238 nan 8.240 nan 0.000 0.545 66 N N 0.448 118.924 118.700 -0.374 0.000 2.396 66 N HA -0.002 4.738 4.740 0.000 0.000 0.180 66 N C 1.019 176.430 175.510 -0.166 0.000 1.028 66 N CA 0.789 53.685 53.050 -0.257 0.000 0.893 66 N CB -0.153 38.240 38.487 -0.157 0.000 0.967 66 N HN 0.590 nan 8.380 nan 0.000 0.440 67 D N -1.101 119.158 120.400 -0.236 0.000 2.423 67 D HA 0.104 4.744 4.640 0.000 0.000 0.208 67 D C 0.021 176.319 176.300 -0.002 0.000 1.068 67 D CA 0.289 54.261 54.000 -0.047 0.000 0.860 67 D CB 0.779 41.644 40.800 0.108 0.000 0.992 67 D HN 0.232 nan 8.370 nan 0.000 0.504 68 F N -0.842 119.037 119.950 -0.117 0.000 2.773 68 F HA 0.524 5.051 4.527 0.000 0.000 0.314 68 F C -1.972 173.701 175.800 -0.211 0.000 1.160 68 F CA -1.537 56.315 58.000 -0.247 0.000 0.920 68 F CB 0.555 39.332 39.000 -0.372 0.000 1.323 68 F HN -0.413 nan 8.300 nan 0.000 0.457 69 I N 1.845 122.465 120.570 0.083 0.000 2.433 69 I HA 0.576 4.746 4.170 0.000 0.000 0.292 69 I C -0.812 175.426 176.117 0.201 0.000 1.001 69 I CA -0.288 61.079 61.300 0.113 0.000 1.119 69 I CB 1.888 39.925 38.000 0.061 0.000 1.289 69 I HN 0.731 nan 8.210 nan 0.000 0.438 70 Q N 6.816 126.809 119.800 0.322 0.000 2.309 70 Q HA 0.741 5.081 4.340 0.000 0.000 0.273 70 Q C -1.880 174.285 176.000 0.276 0.000 1.040 70 Q CA -0.625 55.293 55.803 0.193 0.000 0.834 70 Q CB 2.398 31.273 28.738 0.227 0.000 1.345 70 Q HN 0.572 nan 8.270 nan 0.000 0.414 71 F N -0.244 119.733 119.950 0.046 0.000 2.807 71 F HA 0.561 5.088 4.527 0.000 0.000 0.316 71 F C -1.692 174.124 175.800 0.026 0.000 1.162 71 F CA -1.201 56.820 58.000 0.035 0.000 0.910 71 F CB 0.963 39.980 39.000 0.028 0.000 1.314 71 F HN 0.340 nan 8.300 nan 0.000 0.454 72 N N 1.406 120.239 118.700 0.222 0.000 2.456 72 N HA 0.489 5.229 4.740 0.000 0.000 0.296 72 N C -1.752 173.933 175.510 0.291 0.000 1.102 72 N CA -0.449 52.676 53.050 0.124 0.000 0.924 72 N CB 2.000 40.546 38.487 0.097 0.000 1.186 72 N HN 0.790 nan 8.380 nan 0.000 0.492 73 Q N 1.080 121.003 119.800 0.206 0.000 2.378 73 Q HA 0.221 4.561 4.340 0.000 0.000 0.262 73 Q C -1.474 174.659 176.000 0.221 0.000 0.978 73 Q CA -0.663 55.306 55.803 0.277 0.000 0.918 73 Q CB 1.798 30.813 28.738 0.462 0.000 1.415 73 Q HN 0.444 nan 8.270 nan 0.000 0.409 74 R N 2.450 123.076 120.500 0.209 0.000 2.340 74 R HA 0.382 4.722 4.340 0.000 0.000 0.300 74 R C -0.920 175.564 176.300 0.308 0.000 1.069 74 R CA -0.113 56.108 56.100 0.201 0.000 0.984 74 R CB 0.628 31.008 30.300 0.133 0.000 1.003 74 R HN 0.431 nan 8.270 nan 0.000 0.459 75 F N 2.925 122.949 119.950 0.124 0.000 2.539 75 F HA 0.224 4.751 4.527 0.000 0.000 0.328 75 F C -0.260 175.599 175.800 0.097 0.000 1.148 75 F CA -1.280 56.811 58.000 0.152 0.000 0.940 75 F CB 0.969 40.130 39.000 0.269 0.000 1.194 75 F HN 0.549 nan 8.300 nan 0.000 0.438 76 K N 4.979 125.136 120.400 -0.404 0.000 3.257 76 K HA -0.194 4.126 4.320 0.000 0.000 0.270 76 K C 0.975 177.465 176.600 -0.184 0.000 0.984 76 K CA 0.853 56.892 56.287 -0.413 0.000 0.739 76 K CB -1.522 30.543 32.500 -0.726 0.000 1.351 76 K HN 1.408 nan 8.250 nan 0.000 0.463 77 G N -1.541 107.215 108.800 -0.073 0.000 2.220 77 G HA2 -0.344 3.616 3.960 0.000 0.000 0.269 77 G HA3 -0.344 3.616 3.960 0.000 0.000 0.269 77 G C 0.187 175.088 174.900 0.002 0.000 0.977 77 G CA 0.352 45.436 45.100 -0.026 0.000 0.634 77 G HN 0.323 nan 8.290 nan 0.000 0.539 78 V N 0.936 120.861 119.914 0.017 0.000 2.459 78 V HA 0.703 4.823 4.120 0.000 0.000 0.295 78 V C 0.659 176.809 176.094 0.094 0.000 1.029 78 V CA -0.028 62.302 62.300 0.049 0.000 0.874 78 V CB 1.741 33.593 31.823 0.049 0.000 0.985 78 V HN 0.487 nan 8.190 nan 0.000 0.438 79 S N 5.644 121.387 115.700 0.071 0.000 2.523 79 S HA 0.627 5.097 4.470 0.000 0.000 0.275 79 S C -0.205 174.428 174.600 0.054 0.000 1.281 79 S CA -0.420 57.824 58.200 0.074 0.000 1.050 79 S CB 0.157 63.389 63.200 0.054 0.000 0.937 79 S HN 0.736 nan 8.310 nan 0.000 0.492 80 R N 2.297 122.824 120.500 0.045 0.000 2.808 80 R HA 0.414 4.754 4.340 0.000 0.000 0.272 80 R C -1.268 174.986 176.300 -0.077 0.000 0.995 80 R CA -0.854 55.236 56.100 -0.017 0.000 0.917 80 R CB 1.701 31.985 30.300 -0.027 0.000 1.217 80 R HN 0.676 nan 8.270 nan 0.000 0.471 81 E N 2.636 122.761 120.200 -0.125 0.000 2.151 81 E HA 0.309 4.659 4.350 0.000 0.000 0.275 81 E C -0.913 175.513 176.600 -0.291 0.000 0.936 81 E CA -0.500 55.788 56.400 -0.187 0.000 0.777 81 E CB 0.970 30.594 29.700 -0.127 0.000 1.108 81 E HN 0.319 nan 8.360 nan 0.000 0.401 82 L N 4.661 125.571 121.223 -0.523 0.000 2.322 82 L HA 0.419 4.759 4.340 0.000 0.000 0.279 82 L C -0.754 175.879 176.870 -0.396 0.000 1.036 82 L CA -0.996 53.500 54.840 -0.574 0.000 0.807 82 L CB 0.933 42.415 42.059 -0.961 0.000 1.226 82 L HN 0.642 nan 8.230 nan 0.000 0.433 83 Y N 3.771 123.870 120.300 -0.335 0.000 2.346 83 Y HA 0.588 5.138 4.550 0.000 0.000 0.332 83 Y C -0.901 174.919 175.900 -0.132 0.000 0.985 83 Y CA -0.657 57.302 58.100 -0.234 0.000 1.112 83 Y CB 1.394 39.704 38.460 -0.250 0.000 1.170 83 Y HN 0.400 nan 8.280 nan 0.000 0.447 84 I N 9.164 129.372 120.570 -0.604 0.000 2.439 84 I HA 0.382 4.552 4.170 0.000 0.000 0.283 84 I C -2.574 173.238 176.117 -0.508 0.000 1.023 84 I CA -2.278 58.778 61.300 -0.406 0.000 1.100 84 I CB 1.921 39.813 38.000 -0.180 0.000 1.238 84 I HN 0.468 nan 8.210 nan 0.000 0.445 85 P HA 0.099 nan 4.420 nan 0.000 0.269 85 P C 0.645 177.766 177.300 -0.299 0.000 1.209 85 P CA -0.364 62.610 63.100 -0.209 0.000 0.776 85 P CB 0.651 32.394 31.700 0.072 0.000 0.876 86 M N 3.451 122.910 119.600 -0.236 0.000 2.202 86 M HA -0.083 4.397 4.480 0.000 0.000 0.262 86 M C 1.845 177.673 176.300 -0.787 0.000 1.063 86 M CA 2.108 57.169 55.300 -0.399 0.000 1.097 86 M CB -1.552 30.903 32.600 -0.241 0.000 1.382 86 M HN 0.479 nan 8.290 nan 0.000 0.413 87 G N -1.159 107.135 108.800 -0.844 0.000 2.470 87 G HA2 -0.047 3.913 3.960 0.000 0.000 0.220 87 G HA3 -0.047 3.913 3.960 0.000 0.000 0.220 87 G C 1.409 175.562 174.900 -1.245 0.000 1.121 87 G CA 0.841 45.240 45.100 -1.167 0.000 0.766 87 G HN 0.658 nan 8.290 nan 0.000 0.553 88 A N 0.033 122.158 122.820 -1.157 0.000 2.132 88 A HA 0.681 5.001 4.320 0.000 0.000 0.213 88 A C 1.622 179.017 177.584 -0.315 0.000 1.154 88 A CA 0.855 52.474 52.037 -0.696 0.000 0.753 88 A CB -0.095 18.645 19.000 -0.434 0.000 0.826 88 A HN 0.687 nan 8.150 nan 0.000 0.469 89 A N 0.144 122.774 122.820 -0.316 0.000 2.444 89 A HA 0.542 4.862 4.320 0.000 0.000 0.273 89 A C 0.848 178.481 177.584 0.082 0.000 1.136 89 A CA -0.246 51.733 52.037 -0.097 0.000 0.799 89 A CB -0.106 18.803 19.000 -0.151 0.000 1.081 89 A HN 0.425 nan 8.150 nan 0.000 0.509 90 L N 1.571 122.898 121.223 0.173 0.000 2.316 90 L HA 0.424 4.764 4.340 0.000 0.000 0.207 90 L C 1.061 178.009 176.870 0.129 0.000 1.070 90 L CA 0.955 55.914 54.840 0.198 0.000 0.820 90 L CB -0.155 41.951 42.059 0.077 0.000 0.992 90 L HN 0.780 nan 8.230 nan 0.000 0.466 91 A N -0.157 122.686 122.820 0.039 0.000 2.601 91 A HA 0.679 4.999 4.320 0.000 0.000 0.291 91 A C -1.792 175.731 177.584 -0.101 0.000 1.075 91 A CA -0.344 51.502 52.037 -0.318 0.000 0.671 91 A CB 1.858 20.752 19.000 -0.177 0.000 1.277 91 A HN -0.007 nan 8.150 nan 0.000 0.417 92 I N 0.865 121.300 120.570 -0.225 0.000 2.619 92 I HA 0.792 4.962 4.170 0.000 0.000 0.292 92 I C -1.661 174.470 176.117 0.023 0.000 1.100 92 I CA -0.793 60.492 61.300 -0.025 0.000 1.043 92 I CB 1.983 40.086 38.000 0.172 0.000 1.239 92 I HN 0.998 nan 8.210 nan 0.000 0.420 93 Y N 5.185 125.548 120.300 0.106 0.000 2.689 93 Y HA 0.822 5.372 4.550 0.000 0.000 0.333 93 Y C -1.026 174.923 175.900 0.082 0.000 1.208 93 Y CA -1.261 56.904 58.100 0.109 0.000 1.055 93 Y CB 0.590 39.039 38.460 -0.018 0.000 1.304 93 Y HN 0.605 nan 8.280 nan 0.000 0.455 94 A N 2.824 125.780 122.820 0.228 0.000 2.409 94 A HA 0.386 4.706 4.320 0.000 0.000 0.262 94 A C 1.284 178.831 177.584 -0.062 0.000 1.113 94 A CA -0.410 51.572 52.037 -0.092 0.000 0.790 94 A CB 0.609 19.230 19.000 -0.631 0.000 1.046 94 A HN 0.893 nan 8.150 nan 0.000 0.496 95 R N 1.253 121.554 120.500 -0.331 0.000 2.075 95 R HA -0.133 4.207 4.340 0.000 0.000 0.232 95 R C 1.181 177.334 176.300 -0.246 0.000 1.126 95 R CA 2.055 57.841 56.100 -0.524 0.000 0.963 95 R CB -0.280 29.419 30.300 -1.002 0.000 0.858 95 R HN 0.879 nan 8.270 nan 0.000 0.435 96 E N 0.845 120.928 120.200 -0.195 0.000 2.070 96 E HA -0.204 4.146 4.350 0.000 0.000 0.197 96 E C 1.184 177.698 176.600 -0.143 0.000 1.004 96 E CA 2.130 58.461 56.400 -0.114 0.000 0.805 96 E CB -0.151 29.561 29.700 0.019 0.000 0.744 96 E HN 0.716 nan 8.360 nan 0.000 0.451 97 N N -3.003 115.547 118.700 -0.250 0.000 2.118 97 N HA 0.174 4.914 4.740 0.000 0.000 0.226 97 N C 0.881 176.282 175.510 -0.181 0.000 1.305 97 N CA 0.455 53.385 53.050 -0.200 0.000 0.890 97 N CB 0.892 39.252 38.487 -0.212 0.000 1.118 97 N HN 0.145 nan 8.380 nan 0.000 0.511 98 G N 0.084 108.786 108.800 -0.163 0.000 2.184 98 G HA2 -0.323 3.637 3.960 0.000 0.000 0.264 98 G HA3 -0.323 3.637 3.960 0.000 0.000 0.264 98 G C -0.448 174.394 174.900 -0.097 0.000 0.975 98 G CA 0.361 45.349 45.100 -0.187 0.000 0.642 98 G HN 0.600 nan 8.290 nan 0.000 0.536 99 D N 1.035 121.399 120.400 -0.059 0.000 2.401 99 D HA 0.535 5.175 4.640 0.000 0.000 0.254 99 D C 0.890 177.369 176.300 0.298 0.000 1.192 99 D CA 1.616 55.667 54.000 0.085 0.000 0.885 99 D CB 0.358 41.237 40.800 0.132 0.000 1.147 99 D HN 0.737 nan 8.370 nan 0.000 0.478 100 G N 2.117 111.030 108.800 0.189 0.000 2.604 100 G HA2 0.585 4.545 3.960 0.000 0.000 0.242 100 G HA3 0.585 4.545 3.960 0.000 0.000 0.242 100 G C -1.204 173.367 174.900 -0.549 0.000 1.208 100 G CA -0.262 44.825 45.100 -0.021 0.000 0.912 100 G HN 0.625 nan 8.290 nan 0.000 0.502 101 M N -1.167 117.958 119.600 -0.792 0.000 2.426 101 M HA 0.709 5.189 4.480 0.000 0.000 0.289 101 M C -1.532 174.321 176.300 -0.744 0.000 1.168 101 M CA -0.732 54.129 55.300 -0.732 0.000 0.933 101 M CB 1.994 34.057 32.600 -0.894 0.000 1.750 101 M HN 0.418 nan 8.290 nan 0.000 0.494 102 M N 2.782 122.063 119.600 -0.532 0.000 2.277 102 M HA 0.551 5.031 4.480 0.000 0.000 0.350 102 M C -1.361 174.663 176.300 -0.460 0.000 1.180 102 M CA -0.303 54.712 55.300 -0.475 0.000 1.103 102 M CB 1.172 33.631 32.600 -0.234 0.000 1.577 102 M HN 0.632 nan 8.290 nan 0.000 0.459 103 F N 1.066 120.966 119.950 -0.084 0.000 2.375 103 F HA 0.215 4.742 4.527 0.000 0.000 0.333 103 F C 0.934 176.727 175.800 -0.013 0.000 1.104 103 F CA -0.960 57.011 58.000 -0.048 0.000 1.149 103 F CB 0.582 39.573 39.000 -0.016 0.000 1.190 103 F HN 0.432 nan 8.300 nan 0.000 0.533 104 E N 2.228 122.557 120.200 0.214 0.000 2.383 104 E HA 0.140 4.490 4.350 0.000 0.000 0.264 104 E C -2.285 174.422 176.600 0.178 0.000 1.050 104 E CA -2.380 54.106 56.400 0.144 0.000 0.896 104 E CB -0.134 29.641 29.700 0.124 0.000 0.982 104 E HN 0.238 nan 8.360 nan 0.000 0.424 105 P HA 0.063 nan 4.420 nan 0.000 0.256 105 P C -0.715 176.681 177.300 0.159 0.000 1.688 105 P CA 0.147 63.337 63.100 0.151 0.000 1.162 105 P CB -0.055 31.709 31.700 0.106 0.000 1.870 106 E N 2.239 122.575 120.200 0.226 0.000 2.217 106 E HA -0.040 4.310 4.350 0.000 0.000 0.279 106 E C 1.194 177.845 176.600 0.085 0.000 1.068 106 E CA -0.262 56.219 56.400 0.136 0.000 0.882 106 E CB 0.605 30.366 29.700 0.102 0.000 1.039 106 E HN 0.373 nan 8.360 nan 0.000 0.418 107 E N 3.794 124.017 120.200 0.038 0.000 2.147 107 E HA -0.252 4.098 4.350 0.000 0.000 0.199 107 E C 1.584 178.181 176.600 -0.005 0.000 1.005 107 E CA 1.066 57.484 56.400 0.031 0.000 0.810 107 E CB 0.047 29.755 29.700 0.014 0.000 0.736 107 E HN 0.709 nan 8.360 nan 0.000 0.460 108 I N -0.131 120.371 120.570 -0.114 0.000 2.335 108 I HA -0.307 3.863 4.170 0.000 0.000 0.251 108 I C 1.666 177.703 176.117 -0.133 0.000 1.129 108 I CA 1.190 62.386 61.300 -0.173 0.000 1.402 108 I CB -0.130 37.685 38.000 -0.307 0.000 1.069 108 I HN 0.153 nan 8.210 nan 0.000 0.424 109 Y N 0.881 121.235 120.300 0.090 0.000 2.497 109 Y HA -0.113 4.438 4.550 0.000 0.000 0.292 109 Y C 0.775 176.800 175.900 0.207 0.000 1.137 109 Y CA -0.189 58.000 58.100 0.149 0.000 1.285 109 Y CB -0.172 38.352 38.460 0.108 0.000 0.991 109 Y HN 0.280 nan 8.280 nan 0.000 0.556 110 D N -0.623 119.918 120.400 0.236 0.000 2.387 110 D HA 0.114 4.754 4.640 0.000 0.000 0.251 110 D C 0.425 176.783 176.300 0.097 0.000 1.141 110 D CA -0.128 53.966 54.000 0.157 0.000 0.987 110 D CB 0.489 41.354 40.800 0.108 0.000 1.116 110 D HN 0.084 nan 8.370 nan 0.000 0.491 111 E N -1.129 119.103 120.200 0.053 0.000 3.916 111 E HA -0.226 4.124 4.350 0.000 0.000 0.331 111 E C 0.243 176.867 176.600 0.040 0.000 0.729 111 E CA 0.435 56.854 56.400 0.032 0.000 1.222 111 E CB -1.016 28.701 29.700 0.027 0.000 1.633 111 E HN 0.360 nan 8.360 nan 0.000 0.437 112 L N 0.950 122.218 121.223 0.075 0.000 3.141 112 L HA 0.253 4.594 4.340 0.000 0.000 0.267 112 L C 0.146 177.015 176.870 -0.003 0.000 1.281 112 L CA -0.393 54.511 54.840 0.107 0.000 1.037 112 L CB -0.182 42.026 42.059 0.248 0.000 1.407 112 L HN 0.156 nan 8.230 nan 0.000 0.566 113 N N 0.000 118.630 118.700 -0.117 0.000 1.763 113 N HA 0.000 4.740 4.740 0.000 0.000 0.220 113 N CA 0.000 52.879 53.050 -0.286 0.000 0.885 113 N CB 0.000 38.352 38.487 -0.225 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667