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 1lr6_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKFLEEHPGG EEYLREQAGG DATA SEQUENCE DATENFEDVG HSTDARELSK TFIIGELHPD DR 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.495 177.584 -0.148 0.000 1.274 3 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 3 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 4 V N 1.853 121.637 119.914 -0.216 0.000 2.789 4 V HA 0.763 5.106 4.120 0.373 0.000 0.311 4 V C -0.415 175.380 176.094 -0.498 0.000 1.073 4 V CA -0.701 61.372 62.300 -0.378 0.000 0.921 4 V CB 1.803 33.316 31.823 -0.516 0.000 1.009 4 V HN 0.993 nan 8.190 nan 0.000 0.426 5 K N 4.779 124.888 120.400 -0.485 0.000 2.211 5 K HA 0.510 5.053 4.320 0.373 0.000 0.275 5 K C -1.861 174.367 176.600 -0.619 0.000 1.024 5 K CA -0.462 55.540 56.287 -0.475 0.000 0.887 5 K CB 0.990 33.266 32.500 -0.374 0.000 1.084 5 K HN 0.700 nan 8.250 nan 0.000 0.463 6 Y N 2.859 122.962 120.300 -0.328 0.000 2.341 6 Y HA 0.302 5.075 4.550 0.372 0.000 0.337 6 Y C -0.762 174.970 175.900 -0.280 0.000 1.014 6 Y CA -0.441 57.524 58.100 -0.226 0.000 1.111 6 Y CB 1.087 39.431 38.460 -0.194 0.000 1.194 6 Y HN 0.445 nan 8.280 nan 0.000 0.462 7 Y N 0.410 120.862 120.300 0.254 0.000 2.446 7 Y HA 0.503 5.278 4.550 0.376 0.000 0.338 7 Y C 0.547 176.595 175.900 0.248 0.000 1.055 7 Y CA -1.150 57.091 58.100 0.235 0.000 1.101 7 Y CB 1.862 40.451 38.460 0.216 0.000 1.221 7 Y HN 0.579 nan 8.280 nan 0.000 0.460 8 T N -1.131 113.638 114.554 0.359 0.000 2.902 8 T HA 0.342 4.915 4.350 0.373 0.000 0.280 8 T C 0.963 175.799 174.700 0.226 0.000 0.992 8 T CA -0.778 61.458 62.100 0.227 0.000 1.015 8 T CB 0.842 69.775 68.868 0.109 0.000 1.044 8 T HN 0.692 nan 8.240 nan 0.000 0.520 9 L N 0.169 121.487 121.223 0.159 0.000 2.131 9 L HA -0.064 4.499 4.340 0.373 0.000 0.210 9 L C 3.016 179.959 176.870 0.121 0.000 1.092 9 L CA 1.606 56.531 54.840 0.142 0.000 0.759 9 L CB -0.544 41.576 42.059 0.102 0.000 0.903 9 L HN 0.894 nan 8.230 nan 0.000 0.435 10 E N 0.552 120.810 120.200 0.098 0.000 2.058 10 E HA -0.265 4.309 4.350 0.373 0.000 0.194 10 E C 1.990 178.643 176.600 0.088 0.000 0.997 10 E CA 1.727 58.170 56.400 0.071 0.000 0.801 10 E CB 0.087 29.816 29.700 0.049 0.000 0.746 10 E HN 0.649 nan 8.360 nan 0.000 0.450 11 E N 0.164 120.455 120.200 0.151 0.000 2.152 11 E HA -0.150 4.424 4.350 0.373 0.000 0.192 11 E C 2.253 178.981 176.600 0.213 0.000 0.983 11 E CA 0.824 57.336 56.400 0.187 0.000 0.818 11 E CB -0.323 29.563 29.700 0.311 0.000 0.758 11 E HN 0.350 nan 8.360 nan 0.000 0.467 12 I N 2.535 123.265 120.570 0.267 0.000 2.226 12 I HA -0.296 4.098 4.170 0.373 0.000 0.245 12 I C 2.933 179.137 176.117 0.145 0.000 1.100 12 I CA 1.729 63.206 61.300 0.296 0.000 1.374 12 I CB -0.468 37.717 38.000 0.308 0.000 1.057 12 I HN 0.197 nan 8.210 nan 0.000 0.413 13 Q N 1.564 121.415 119.800 0.085 0.000 2.297 13 Q HA -0.229 4.335 4.340 0.373 0.000 0.208 13 Q C 1.678 177.640 176.000 -0.063 0.000 0.981 13 Q CA 1.387 57.204 55.803 0.023 0.000 0.876 13 Q CB -0.410 28.340 28.738 0.021 0.000 0.921 13 Q HN 0.470 nan 8.270 nan 0.000 0.446 14 K N 0.047 120.362 120.400 -0.142 0.000 2.432 14 K HA 0.006 4.549 4.320 0.373 0.000 0.196 14 K C 0.217 176.492 176.600 -0.542 0.000 1.038 14 K CA 0.365 56.463 56.287 -0.314 0.000 0.986 14 K CB 0.192 32.470 32.500 -0.371 0.000 0.782 14 K HN 0.383 nan 8.250 nan 0.000 0.485 15 H N 2.016 120.854 119.070 -0.387 0.000 2.588 15 H HA 0.098 4.877 4.556 0.371 0.000 0.223 15 H C -0.143 175.027 175.328 -0.263 0.000 1.804 15 H CA 0.009 55.736 56.048 -0.534 0.000 1.269 15 H CB -0.292 28.704 29.762 -1.277 0.000 1.670 15 H HN 0.289 nan 8.280 nan 0.000 0.539 16 N N 1.149 119.766 118.700 -0.139 0.000 2.636 16 N HA -0.033 4.930 4.740 0.373 0.000 0.287 16 N C -0.797 174.673 175.510 -0.066 0.000 1.817 16 N CA -0.509 52.505 53.050 -0.060 0.000 0.842 16 N CB -0.176 38.288 38.487 -0.038 0.000 1.353 16 N HN 0.371 nan 8.380 nan 0.000 0.500 17 N N -1.157 117.498 118.700 -0.076 0.000 3.091 17 N HA 0.331 5.295 4.740 0.373 0.000 0.329 17 N C 0.847 176.335 175.510 -0.035 0.000 1.430 17 N CA -0.234 52.779 53.050 -0.062 0.000 0.755 17 N CB 0.347 38.781 38.487 -0.087 0.000 1.626 17 N HN -0.085 nan 8.380 nan 0.000 0.614 18 S N -1.099 114.584 115.700 -0.029 0.000 2.419 18 S HA -0.229 4.464 4.470 0.373 0.000 0.233 18 S C 1.066 175.665 174.600 -0.002 0.000 1.016 18 S CA 1.359 59.551 58.200 -0.014 0.000 0.974 18 S CB -0.640 62.551 63.200 -0.014 0.000 0.786 18 S HN 0.794 nan 8.310 nan 0.000 0.492 19 K N -0.194 120.202 120.400 -0.006 0.000 2.358 19 K HA 0.370 4.914 4.320 0.373 0.000 0.200 19 K C 0.209 176.832 176.600 0.038 0.000 1.030 19 K CA -0.094 56.202 56.287 0.015 0.000 1.097 19 K CB 0.449 32.955 32.500 0.011 0.000 0.862 19 K HN 0.156 nan 8.250 nan 0.000 0.534 20 S N 0.391 116.104 115.700 0.021 0.000 2.603 20 S HA 0.328 5.021 4.470 0.373 0.000 0.274 20 S C -1.592 173.031 174.600 0.038 0.000 1.168 20 S CA -0.475 57.759 58.200 0.057 0.000 0.963 20 S CB 1.985 65.214 63.200 0.048 0.000 1.078 20 S HN 0.181 nan 8.310 nan 0.000 0.477 21 T N 5.103 119.744 114.554 0.144 0.000 2.906 21 T HA 0.537 5.110 4.350 0.373 0.000 0.302 21 T C -1.529 173.389 174.700 0.363 0.000 1.002 21 T CA -0.348 61.846 62.100 0.157 0.000 0.988 21 T CB 0.313 69.240 68.868 0.098 0.000 0.972 21 T HN 0.503 nan 8.240 nan 0.000 0.447 22 W N 3.736 125.046 121.300 0.016 0.000 2.799 22 W HA 0.832 5.713 4.660 0.368 0.000 0.349 22 W C -0.869 175.646 176.519 -0.006 0.000 1.100 22 W CA -1.438 55.889 57.345 -0.029 0.000 1.174 22 W CB 1.168 30.567 29.460 -0.102 0.000 1.427 22 W HN 0.563 nan 8.180 nan 0.000 0.547 23 L N -0.138 121.219 121.223 0.222 0.000 2.671 23 L HA 0.708 5.272 4.340 0.373 0.000 0.259 23 L C -1.307 175.638 176.870 0.125 0.000 1.021 23 L CA -1.469 53.448 54.840 0.128 0.000 0.871 23 L CB 1.075 43.157 42.059 0.038 0.000 1.472 23 L HN 0.303 nan 8.230 nan 0.000 0.410 24 I N 1.631 122.252 120.570 0.086 0.000 2.441 24 I HA 0.646 5.040 4.170 0.373 0.000 0.295 24 I C -0.936 175.169 176.117 -0.020 0.000 0.994 24 I CA -0.560 60.803 61.300 0.105 0.000 1.144 24 I CB 1.793 39.865 38.000 0.120 0.000 1.314 24 I HN 0.426 nan 8.210 nan 0.000 0.445 25 L N 5.862 127.093 121.223 0.013 0.000 2.441 25 L HA 0.431 4.994 4.340 0.373 0.000 0.270 25 L C -0.492 176.365 176.870 -0.022 0.000 0.973 25 L CA -0.766 53.945 54.840 -0.214 0.000 0.842 25 L CB 1.186 42.887 42.059 -0.597 0.000 1.239 25 L HN 0.654 nan 8.230 nan 0.000 0.406 26 H N 3.971 122.956 119.070 -0.143 0.000 2.692 26 H HA -0.224 4.556 4.556 0.375 0.000 0.316 26 H C -0.109 175.140 175.328 -0.132 0.000 1.176 26 H CA 0.948 56.856 56.048 -0.233 0.000 1.142 26 H CB -1.111 28.589 29.762 -0.104 0.000 1.475 26 H HN 0.793 nan 8.280 nan 0.000 0.423 27 Y N -3.320 117.058 120.300 0.130 0.000 4.881 27 Y HA -0.309 4.465 4.550 0.375 0.000 0.241 27 Y C 0.941 176.905 175.900 0.108 0.000 0.985 27 Y CA 1.327 59.498 58.100 0.118 0.000 1.976 27 Y CB -1.718 36.812 38.460 0.116 0.000 1.528 27 Y HN 0.361 nan 8.280 nan 0.000 0.581 28 K N 0.252 120.786 120.400 0.223 0.000 2.138 28 K HA 0.688 5.232 4.320 0.373 0.000 0.263 28 K C -0.209 176.390 176.600 -0.003 0.000 0.965 28 K CA -0.859 55.456 56.287 0.046 0.000 0.868 28 K CB 2.341 34.790 32.500 -0.084 0.000 1.083 28 K HN -0.157 nan 8.250 nan 0.000 0.443 29 V N 3.727 123.534 119.914 -0.178 0.000 2.407 29 V HA 0.257 4.601 4.120 0.373 0.000 0.278 29 V C -1.001 174.813 176.094 -0.467 0.000 1.037 29 V CA -0.664 61.511 62.300 -0.208 0.000 0.900 29 V CB 0.165 31.810 31.823 -0.297 0.000 0.983 29 V HN 0.550 nan 8.190 nan 0.000 0.459 30 Y N 1.885 122.022 120.300 -0.271 0.000 2.364 30 Y HA 0.473 5.251 4.550 0.380 0.000 0.340 30 Y C 0.106 175.814 175.900 -0.321 0.000 0.975 30 Y CA -1.334 56.615 58.100 -0.252 0.000 1.089 30 Y CB 1.470 39.828 38.460 -0.170 0.000 1.192 30 Y HN 0.571 nan 8.280 nan 0.000 0.454 31 D N 3.901 124.177 120.400 -0.208 0.000 2.443 31 D HA 0.241 5.105 4.640 0.373 0.000 0.221 31 D C -0.176 176.114 176.300 -0.017 0.000 1.097 31 D CA -0.030 53.868 54.000 -0.170 0.000 0.865 31 D CB 0.705 41.361 40.800 -0.241 0.000 1.034 31 D HN 0.659 nan 8.370 nan 0.000 0.511 32 L N 3.119 124.342 121.223 -0.000 0.000 2.741 32 L HA 0.080 4.644 4.340 0.373 0.000 0.237 32 L C 1.901 178.764 176.870 -0.011 0.000 1.178 32 L CA -0.141 54.625 54.840 -0.124 0.000 0.973 32 L CB -0.010 42.001 42.059 -0.081 0.000 1.255 32 L HN 0.298 nan 8.230 nan 0.000 0.498 33 T N 0.303 114.901 114.554 0.073 0.000 2.624 33 T HA -0.258 4.316 4.350 0.373 0.000 0.268 33 T C 1.754 176.491 174.700 0.062 0.000 1.041 33 T CA 1.726 63.880 62.100 0.089 0.000 1.159 33 T CB -0.084 68.864 68.868 0.134 0.000 0.863 33 T HN 0.357 nan 8.240 nan 0.000 0.434 34 K N -0.307 120.138 120.400 0.075 0.000 2.426 34 K HA 0.207 4.751 4.320 0.373 0.000 0.193 34 K C 1.579 178.244 176.600 0.109 0.000 1.028 34 K CA 0.152 56.497 56.287 0.097 0.000 1.047 34 K CB -0.017 32.571 32.500 0.148 0.000 0.821 34 K HN 0.376 nan 8.250 nan 0.000 0.513 35 F N 0.970 120.813 119.950 -0.177 0.000 2.619 35 F HA 0.092 4.842 4.527 0.372 0.000 0.293 35 F C 1.435 177.183 175.800 -0.087 0.000 1.119 35 F CA 0.139 58.007 58.000 -0.220 0.000 1.445 35 F CB 0.218 38.806 39.000 -0.687 0.000 1.119 35 F HN -0.146 nan 8.300 nan 0.000 0.573 36 L N 0.480 121.625 121.223 -0.129 0.000 2.010 36 L HA -0.324 4.240 4.340 0.373 0.000 0.219 36 L C 2.159 178.923 176.870 -0.177 0.000 1.077 36 L CA 2.043 56.796 54.840 -0.145 0.000 0.773 36 L CB -0.818 41.211 42.059 -0.050 0.000 0.892 36 L HN 0.211 nan 8.230 nan 0.000 0.436 37 E N -0.725 119.395 120.200 -0.134 0.000 2.274 37 E HA -0.155 4.419 4.350 0.373 0.000 0.194 37 E C 1.931 178.443 176.600 -0.146 0.000 0.996 37 E CA 0.581 56.919 56.400 -0.103 0.000 0.840 37 E CB 0.137 29.808 29.700 -0.048 0.000 0.772 37 E HN 0.467 nan 8.360 nan 0.000 0.491 38 E N 0.009 120.053 120.200 -0.259 0.000 2.400 38 E HA -0.039 4.534 4.350 0.373 0.000 0.195 38 E C 0.518 176.875 176.600 -0.405 0.000 1.012 38 E CA 0.121 56.367 56.400 -0.256 0.000 0.875 38 E CB -0.177 29.449 29.700 -0.124 0.000 0.859 38 E HN 0.369 nan 8.360 nan 0.000 0.498 39 H N 2.724 121.284 119.070 -0.849 0.000 3.145 39 H HA -0.018 4.750 4.556 0.354 0.000 0.288 39 H C -1.572 173.655 175.328 -0.169 0.000 0.969 39 H CA -1.200 54.470 56.048 -0.630 0.000 1.444 39 H CB 1.141 30.603 29.762 -0.499 0.000 1.500 39 H HN -0.185 nan 8.280 nan 0.000 0.552 40 P HA -0.129 nan 4.420 nan 0.000 0.216 40 P C 1.415 178.478 177.300 -0.396 0.000 1.153 40 P CA 1.736 64.670 63.100 -0.278 0.000 0.858 40 P CB -0.040 31.578 31.700 -0.138 0.000 0.789 41 G N -1.756 106.528 108.800 -0.860 0.000 2.679 41 G HA2 0.301 4.485 3.960 0.373 0.000 0.212 41 G HA3 0.301 4.485 3.960 0.373 0.000 0.212 41 G C 0.691 175.611 174.900 0.034 0.000 1.137 41 G CA 0.494 45.372 45.100 -0.370 0.000 0.787 41 G HN 0.635 nan 8.290 nan 0.000 0.534 42 G N -0.013 108.753 108.800 -0.057 0.000 2.603 42 G HA2 -0.082 4.102 3.960 0.373 0.000 0.686 42 G HA3 -0.082 4.102 3.960 0.373 0.000 0.686 42 G C 0.398 175.435 174.900 0.228 0.000 1.286 42 G CA 0.159 45.301 45.100 0.071 0.000 0.871 42 G HN 0.495 nan 8.290 nan 0.000 0.568 43 E N -0.773 119.458 120.200 0.053 0.000 2.415 43 E HA 0.143 4.716 4.350 0.373 0.000 0.197 43 E C 1.491 178.084 176.600 -0.011 0.000 1.007 43 E CA 0.569 56.990 56.400 0.036 0.000 0.890 43 E CB 0.176 29.867 29.700 -0.016 0.000 0.891 43 E HN 0.403 nan 8.360 nan 0.000 0.496 44 E N 0.994 121.125 120.200 -0.116 0.000 2.085 44 E HA -0.173 4.401 4.350 0.373 0.000 0.194 44 E C 1.583 178.108 176.600 -0.126 0.000 0.994 44 E CA 1.173 57.462 56.400 -0.185 0.000 0.801 44 E CB -0.276 29.219 29.700 -0.342 0.000 0.743 44 E HN 0.447 nan 8.360 nan 0.000 0.453 45 Y N 0.546 120.891 120.300 0.075 0.000 2.293 45 Y HA -0.086 4.479 4.550 0.025 0.000 0.291 45 Y C 2.385 178.315 175.900 0.050 0.000 1.137 45 Y CA 0.631 58.780 58.100 0.082 0.000 1.202 45 Y CB -0.498 38.051 38.460 0.148 0.000 0.990 45 Y HN -0.014 nan 8.280 nan 0.000 0.537 46 L N -0.852 120.464 121.223 0.154 0.000 2.068 46 L HA -0.108 4.456 4.340 0.373 0.000 0.204 46 L C 2.468 179.363 176.870 0.041 0.000 1.076 46 L CA 1.035 55.904 54.840 0.049 0.000 0.753 46 L CB -0.458 41.583 42.059 -0.030 0.000 0.910 46 L HN 0.036 nan 8.230 nan 0.000 0.439 47 R N 0.136 120.653 120.500 0.028 0.000 2.096 47 R HA -0.200 4.364 4.340 0.373 0.000 0.235 47 R C 2.154 178.468 176.300 0.025 0.000 1.127 47 R CA 1.350 57.461 56.100 0.018 0.000 0.968 47 R CB -0.215 30.085 30.300 -0.001 0.000 0.861 47 R HN 0.383 nan 8.270 nan 0.000 0.440 48 E N 0.363 120.584 120.200 0.036 0.000 2.204 48 E HA -0.192 4.382 4.350 0.373 0.000 0.195 48 E C 1.328 177.959 176.600 0.052 0.000 0.990 48 E CA 0.966 57.392 56.400 0.044 0.000 0.821 48 E CB 0.317 30.056 29.700 0.065 0.000 0.750 48 E HN 0.227 nan 8.360 nan 0.000 0.477 49 Q N -0.434 119.402 119.800 0.060 0.000 2.319 49 Q HA 0.237 4.801 4.340 0.373 0.000 0.209 49 Q C 0.087 176.115 176.000 0.047 0.000 0.884 49 Q CA 0.393 56.227 55.803 0.053 0.000 0.938 49 Q CB 0.859 29.631 28.738 0.056 0.000 1.098 49 Q HN 0.206 nan 8.270 nan 0.000 0.517 50 A N 0.381 123.229 122.820 0.047 0.000 2.565 50 A HA 0.358 4.901 4.320 0.373 0.000 0.237 50 A C 1.275 178.894 177.584 0.059 0.000 1.053 50 A CA 1.173 53.245 52.037 0.058 0.000 0.755 50 A CB -0.303 18.724 19.000 0.045 0.000 0.980 50 A HN 0.534 nan 8.150 nan 0.000 0.506 51 G N 0.966 109.822 108.800 0.092 0.000 2.176 51 G HA2 0.164 4.348 3.960 0.373 0.000 0.253 51 G HA3 0.164 4.348 3.960 0.373 0.000 0.253 51 G C 0.868 175.822 174.900 0.091 0.000 0.979 51 G CA 0.634 45.785 45.100 0.085 0.000 0.641 51 G HN 2.289 nan 8.290 nan 0.000 0.530 52 G N -1.182 107.670 108.800 0.087 0.000 2.870 52 G HA2 0.534 4.718 3.960 0.373 0.000 0.299 52 G HA3 0.534 4.718 3.960 0.373 0.000 0.299 52 G C -1.816 173.125 174.900 0.069 0.000 1.324 52 G CA 0.258 45.405 45.100 0.078 0.000 0.808 52 G HN 0.266 nan 8.290 nan 0.000 0.535 53 D N 0.265 120.699 120.400 0.056 0.000 2.316 53 D HA 0.515 5.379 4.640 0.373 0.000 0.245 53 D C 0.633 176.931 176.300 -0.003 0.000 1.171 53 D CA 0.031 54.048 54.000 0.027 0.000 0.856 53 D CB 1.414 42.235 40.800 0.036 0.000 1.090 53 D HN 0.485 nan 8.370 nan 0.000 0.476 54 A N 3.156 125.953 122.820 -0.040 0.000 2.594 54 A HA 0.148 4.692 4.320 0.373 0.000 0.287 54 A C 1.690 179.240 177.584 -0.056 0.000 1.227 54 A CA -0.240 51.779 52.037 -0.031 0.000 0.952 54 A CB 0.048 19.033 19.000 -0.026 0.000 1.161 54 A HN 0.559 nan 8.150 nan 0.000 0.524 55 T N 0.382 114.854 114.554 -0.136 0.000 2.607 55 T HA -0.204 4.370 4.350 0.373 0.000 0.267 55 T C 1.693 176.355 174.700 -0.064 0.000 1.049 55 T CA 2.049 64.013 62.100 -0.228 0.000 1.162 55 T CB -0.186 68.417 68.868 -0.443 0.000 0.863 55 T HN 0.664 nan 8.240 nan 0.000 0.424 56 E N 0.936 121.108 120.200 -0.047 0.000 2.085 56 E HA -0.167 4.407 4.350 0.373 0.000 0.194 56 E C 2.251 178.875 176.600 0.041 0.000 0.994 56 E CA 1.378 57.779 56.400 0.002 0.000 0.801 56 E CB -0.235 29.463 29.700 -0.002 0.000 0.743 56 E HN 0.504 nan 8.360 nan 0.000 0.453 57 N N 0.255 118.987 118.700 0.054 0.000 2.120 57 N HA -0.155 4.809 4.740 0.373 0.000 0.188 57 N C 1.502 177.083 175.510 0.118 0.000 1.024 57 N CA 0.833 53.923 53.050 0.067 0.000 0.852 57 N CB -0.336 38.194 38.487 0.071 0.000 1.003 57 N HN 0.102 nan 8.380 nan 0.000 0.424 58 F N 1.962 121.908 119.950 -0.007 0.000 2.095 58 F HA -0.131 4.615 4.527 0.365 0.000 0.298 58 F C 2.052 177.937 175.800 0.142 0.000 1.104 58 F CA 1.413 59.436 58.000 0.038 0.000 1.232 58 F CB 0.000 38.929 39.000 -0.119 0.000 0.987 58 F HN -0.032 nan 8.300 nan 0.000 0.475 59 E N -0.095 120.183 120.200 0.130 0.000 2.152 59 E HA -0.179 4.395 4.350 0.373 0.000 0.192 59 E C 1.802 178.392 176.600 -0.016 0.000 0.983 59 E CA 1.235 57.661 56.400 0.042 0.000 0.818 59 E CB -0.565 29.208 29.700 0.121 0.000 0.758 59 E HN 0.500 nan 8.360 nan 0.000 0.467 60 D N 0.240 120.637 120.400 -0.004 0.000 2.117 60 D HA -0.138 4.726 4.640 0.373 0.000 0.197 60 D C 2.053 178.307 176.300 -0.076 0.000 0.987 60 D CA 1.536 55.518 54.000 -0.029 0.000 0.829 60 D CB 0.264 41.054 40.800 -0.017 0.000 0.961 60 D HN 0.125 nan 8.370 nan 0.000 0.460 61 V N -2.853 116.995 119.914 -0.109 0.000 2.667 61 V HA 0.211 4.554 4.120 0.373 0.000 0.252 61 V C 1.332 177.279 176.094 -0.244 0.000 1.065 61 V CA 0.721 62.904 62.300 -0.194 0.000 1.083 61 V CB -1.098 30.571 31.823 -0.256 0.000 0.692 61 V HN 0.282 nan 8.190 nan 0.000 0.468 62 G N 0.623 109.286 108.800 -0.229 0.000 2.799 62 G HA2 -0.199 3.985 3.960 0.373 0.000 0.271 62 G HA3 -0.199 3.985 3.960 0.373 0.000 0.271 62 G C -0.437 174.281 174.900 -0.302 0.000 1.067 62 G CA 0.093 45.067 45.100 -0.211 0.000 1.251 62 G HN 0.865 nan 8.290 nan 0.000 0.560 63 H N 0.760 119.607 119.070 -0.372 0.000 2.629 63 H HA 0.530 5.306 4.556 0.365 0.000 0.357 63 H C 1.460 176.702 175.328 -0.144 0.000 1.121 63 H CA 0.731 56.597 56.048 -0.303 0.000 1.406 63 H CB 1.030 30.468 29.762 -0.540 0.000 1.456 63 H HN 0.705 nan 8.280 nan 0.000 0.579 64 S N 1.080 116.793 115.700 0.022 0.000 2.608 64 S HA -0.011 4.683 4.470 0.373 0.000 0.261 64 S C 1.215 175.857 174.600 0.069 0.000 1.314 64 S CA -0.212 58.006 58.200 0.030 0.000 0.992 64 S CB 0.864 64.081 63.200 0.028 0.000 0.935 64 S HN 0.699 nan 8.310 nan 0.000 0.564 65 T N 1.038 115.622 114.554 0.050 0.000 2.833 65 T HA -0.087 4.487 4.350 0.373 0.000 0.269 65 T C 1.145 175.886 174.700 0.067 0.000 1.054 65 T CA 1.511 63.644 62.100 0.055 0.000 1.135 65 T CB -0.525 68.363 68.868 0.033 0.000 0.869 65 T HN 0.627 nan 8.240 nan 0.000 0.466 66 D N 1.349 121.790 120.400 0.068 0.000 2.117 66 D HA -0.005 4.859 4.640 0.373 0.000 0.198 66 D C 2.432 178.796 176.300 0.108 0.000 0.982 66 D CA 1.179 55.224 54.000 0.074 0.000 0.828 66 D CB -0.281 40.560 40.800 0.068 0.000 0.967 66 D HN 0.404 nan 8.370 nan 0.000 0.464 67 A N 1.416 124.327 122.820 0.151 0.000 1.902 67 A HA -0.193 4.351 4.320 0.373 0.000 0.217 67 A C 2.196 179.897 177.584 0.195 0.000 1.181 67 A CA 1.221 53.389 52.037 0.219 0.000 0.623 67 A CB -0.462 18.740 19.000 0.337 0.000 0.818 67 A HN 0.128 nan 8.150 nan 0.000 0.443 68 R N -0.512 120.104 120.500 0.195 0.000 2.096 68 R HA -0.093 4.471 4.340 0.373 0.000 0.235 68 R C 2.044 178.407 176.300 0.104 0.000 1.127 68 R CA 1.285 57.498 56.100 0.188 0.000 0.968 68 R CB -0.253 30.155 30.300 0.180 0.000 0.861 68 R HN 0.484 nan 8.270 nan 0.000 0.440 69 E N 0.775 121.020 120.200 0.074 0.000 2.106 69 E HA -0.174 4.399 4.350 0.373 0.000 0.192 69 E C 1.975 178.576 176.600 0.002 0.000 0.984 69 E CA 0.850 57.268 56.400 0.031 0.000 0.806 69 E CB -0.126 29.589 29.700 0.024 0.000 0.750 69 E HN 0.151 nan 8.360 nan 0.000 0.458 70 L N 1.373 122.607 121.223 0.019 0.000 2.056 70 L HA -0.134 4.430 4.340 0.373 0.000 0.207 70 L C 2.383 179.199 176.870 -0.090 0.000 1.078 70 L CA 2.067 56.886 54.840 -0.035 0.000 0.749 70 L CB -0.813 41.275 42.059 0.048 0.000 0.901 70 L HN 0.069 nan 8.230 nan 0.000 0.433 71 S N -1.063 114.650 115.700 0.022 0.000 2.402 71 S HA -0.217 4.477 4.470 0.373 0.000 0.233 71 S C 1.926 176.632 174.600 0.175 0.000 1.030 71 S CA 0.992 59.257 58.200 0.108 0.000 1.003 71 S CB -0.646 62.540 63.200 -0.023 0.000 0.813 71 S HN 0.424 nan 8.310 nan 0.000 0.477 72 K N 1.617 122.043 120.400 0.043 0.000 2.211 72 K HA -0.058 4.485 4.320 0.373 0.000 0.204 72 K C 2.422 178.921 176.600 -0.168 0.000 1.047 72 K CA 1.664 57.935 56.287 -0.025 0.000 0.935 72 K CB -1.563 30.909 32.500 -0.046 0.000 0.728 72 K HN 0.848 nan 8.250 nan 0.000 0.452 73 T N -1.938 112.414 114.554 -0.337 0.000 3.072 73 T HA -0.034 4.540 4.350 0.373 0.000 0.266 73 T C 1.353 175.739 174.700 -0.523 0.000 1.127 73 T CA 0.480 62.290 62.100 -0.483 0.000 1.107 73 T CB -0.264 68.210 68.868 -0.657 0.000 0.910 73 T HN -0.012 nan 8.240 nan 0.000 0.513 74 F N 0.898 120.792 119.950 -0.093 0.000 2.727 74 F HA 0.517 5.271 4.527 0.379 0.000 0.302 74 F C 0.752 176.413 175.800 -0.232 0.000 1.097 74 F CA -1.860 56.078 58.000 -0.103 0.000 1.330 74 F CB -0.313 38.661 39.000 -0.042 0.000 1.084 74 F HN 0.140 nan 8.300 nan 0.000 0.578 75 I N 2.435 122.856 120.570 -0.249 0.000 2.556 75 I HA 0.024 4.418 4.170 0.373 0.000 0.284 75 I C 1.366 177.273 176.117 -0.350 0.000 1.114 75 I CA 0.201 61.191 61.300 -0.517 0.000 1.418 75 I CB 0.939 38.623 38.000 -0.527 0.000 1.394 75 I HN 0.162 nan 8.210 nan 0.000 0.552 76 I N 1.987 122.318 120.570 -0.399 0.000 4.327 76 I HA 0.598 4.992 4.170 0.373 0.000 0.331 76 I C 0.636 176.659 176.117 -0.158 0.000 1.348 76 I CA -0.116 61.005 61.300 -0.300 0.000 1.152 76 I CB 0.605 38.330 38.000 -0.459 0.000 1.151 76 I HN 0.650 nan 8.210 nan 0.000 0.410 77 G N 0.878 109.566 108.800 -0.187 0.000 2.336 77 G HA2 0.353 4.537 3.960 0.373 0.000 0.286 77 G HA3 0.353 4.537 3.960 0.373 0.000 0.286 77 G C -1.941 172.907 174.900 -0.086 0.000 1.269 77 G CA -0.618 44.433 45.100 -0.081 0.000 0.873 77 G HN 0.200 nan 8.290 nan 0.000 0.494 78 E N -1.188 118.999 120.200 -0.022 0.000 2.392 78 E HA 0.540 5.114 4.350 0.373 0.000 0.269 78 E C -1.161 175.632 176.600 0.323 0.000 0.924 78 E CA -0.979 55.490 56.400 0.115 0.000 0.784 78 E CB 2.920 32.687 29.700 0.110 0.000 1.292 78 E HN 0.442 nan 8.360 nan 0.000 0.447 79 L N 2.497 123.904 121.223 0.308 0.000 2.410 79 L HA 0.066 4.630 4.340 0.373 0.000 0.273 79 L C 0.080 177.095 176.870 0.241 0.000 1.152 79 L CA 0.108 55.121 54.840 0.288 0.000 0.855 79 L CB 0.198 42.400 42.059 0.238 0.000 1.129 79 L HN 0.525 nan 8.230 nan 0.000 0.463 80 H N 6.941 126.090 119.070 0.131 0.000 3.034 80 H HA 0.022 4.801 4.556 0.372 0.000 0.324 80 H C -1.852 173.355 175.328 -0.203 0.000 1.015 80 H CA -1.025 54.974 56.048 -0.081 0.000 1.429 80 H CB 1.029 30.775 29.762 -0.027 0.000 1.429 80 H HN 0.545 nan 8.280 nan 0.000 0.585 81 P HA -0.173 nan 4.420 nan 0.000 0.217 81 P C 0.936 178.226 177.300 -0.017 0.000 1.151 81 P CA 1.532 64.474 63.100 -0.263 0.000 0.849 81 P CB 0.342 31.790 31.700 -0.419 0.000 0.787 82 D N -1.218 119.346 120.400 0.274 0.000 2.264 82 D HA -0.113 4.751 4.640 0.373 0.000 0.208 82 D C 1.086 177.394 176.300 0.015 0.000 0.966 82 D CA 1.062 55.113 54.000 0.086 0.000 0.864 82 D CB -0.554 40.230 40.800 -0.027 0.000 0.933 82 D HN 0.197 nan 8.370 nan 0.000 0.499 83 D N -0.132 120.291 120.400 0.038 0.000 2.339 83 D HA 0.070 4.934 4.640 0.373 0.000 0.217 83 D C 0.807 177.108 176.300 0.002 0.000 1.050 83 D CA 0.029 54.042 54.000 0.021 0.000 0.856 83 D CB 0.594 41.429 40.800 0.058 0.000 0.922 83 D HN 0.176 nan 8.370 nan 0.000 0.518 84 R N 0.000 120.456 120.500 -0.074 0.000 2.786 84 R HA 0.000 4.564 4.340 0.373 0.000 0.208 84 R CA 0.000 56.001 56.100 -0.165 0.000 0.921 84 R CB 0.000 30.016 30.300 -0.473 0.000 0.687 84 R HN 0.000 nan 8.270 nan 0.000 0.535