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 1u9m_1_F DATA FIRST_RESID 3 DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKFLEEHPGG EEVLREQAGG DATA SEQUENCE DATENWEDVG 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 0.000 177.469 177.584 -0.191 0.000 1.274 3 A CA 0.000 51.953 52.037 -0.140 0.000 0.836 3 A CB 0.000 18.928 19.000 -0.119 0.000 0.831 4 V N 0.396 120.141 119.914 -0.281 0.000 3.177 4 V HA 0.678 4.800 4.120 0.003 0.000 0.287 4 V C -1.373 174.418 176.094 -0.505 0.000 1.465 4 V CA -0.451 61.617 62.300 -0.386 0.000 1.020 4 V CB 2.181 33.704 31.823 -0.499 0.000 1.152 4 V HN 1.252 nan 8.190 nan 0.000 0.448 5 K N 4.079 124.213 120.400 -0.444 0.000 2.274 5 K HA 0.652 4.973 4.320 0.003 0.000 0.262 5 K C -2.005 174.342 176.600 -0.422 0.000 0.961 5 K CA -0.482 55.544 56.287 -0.435 0.000 0.833 5 K CB 1.288 33.589 32.500 -0.332 0.000 1.102 5 K HN 0.605 nan 8.250 nan 0.000 0.436 6 Y N 2.552 122.670 120.300 -0.303 0.000 2.420 6 Y HA 0.367 4.920 4.550 0.003 0.000 0.334 6 Y C -0.778 174.947 175.900 -0.291 0.000 1.094 6 Y CA -0.721 57.248 58.100 -0.218 0.000 1.126 6 Y CB 1.211 39.545 38.460 -0.211 0.000 1.217 6 Y HN 0.436 nan 8.280 nan 0.000 0.462 7 Y N 0.079 120.534 120.300 0.259 0.000 2.425 7 Y HA 0.432 4.983 4.550 0.002 0.000 0.344 7 Y C 0.395 176.435 175.900 0.233 0.000 0.969 7 Y CA -1.204 57.032 58.100 0.228 0.000 1.052 7 Y CB 1.982 40.561 38.460 0.199 0.000 1.215 7 Y HN 0.602 nan 8.280 nan 0.000 0.451 8 T N 0.339 115.106 114.554 0.356 0.000 2.882 8 T HA 0.117 4.468 4.350 0.003 0.000 0.287 8 T C 1.038 175.869 174.700 0.218 0.000 1.014 8 T CA -0.805 61.431 62.100 0.226 0.000 1.049 8 T CB 0.983 69.922 68.868 0.118 0.000 1.001 8 T HN 0.626 nan 8.240 nan 0.000 0.525 9 L N 0.645 121.958 121.223 0.151 0.000 2.042 9 L HA -0.086 4.255 4.340 0.003 0.000 0.210 9 L C 2.547 179.490 176.870 0.122 0.000 1.076 9 L CA 2.119 57.040 54.840 0.136 0.000 0.749 9 L CB -1.345 40.770 42.059 0.095 0.000 0.893 9 L HN 1.058 nan 8.230 nan 0.000 0.432 10 E N 0.068 120.326 120.200 0.096 0.000 2.065 10 E HA -0.285 4.067 4.350 0.003 0.000 0.201 10 E C 1.888 178.546 176.600 0.096 0.000 1.016 10 E CA 2.120 58.565 56.400 0.076 0.000 0.818 10 E CB -0.043 29.690 29.700 0.055 0.000 0.749 10 E HN 0.745 nan 8.360 nan 0.000 0.453 11 E N 0.099 120.392 120.200 0.154 0.000 2.216 11 E HA -0.129 4.223 4.350 0.003 0.000 0.192 11 E C 2.264 178.996 176.600 0.219 0.000 0.988 11 E CA 0.760 57.271 56.400 0.185 0.000 0.834 11 E CB -0.319 29.547 29.700 0.276 0.000 0.772 11 E HN 0.392 nan 8.360 nan 0.000 0.479 12 I N 1.555 122.282 120.570 0.261 0.000 2.286 12 I HA -0.253 3.918 4.170 0.003 0.000 0.248 12 I C 2.388 178.603 176.117 0.163 0.000 1.115 12 I CA 1.275 62.751 61.300 0.293 0.000 1.392 12 I CB -0.313 37.861 38.000 0.289 0.000 1.065 12 I HN 0.110 nan 8.210 nan 0.000 0.418 13 Q N 0.763 120.623 119.800 0.100 0.000 2.364 13 Q HA -0.164 4.178 4.340 0.003 0.000 0.209 13 Q C 1.749 177.730 176.000 -0.032 0.000 0.977 13 Q CA 0.924 56.750 55.803 0.038 0.000 0.885 13 Q CB -0.082 28.674 28.738 0.030 0.000 0.941 13 Q HN 0.480 nan 8.270 nan 0.000 0.464 14 K N -0.049 120.303 120.400 -0.079 0.000 2.459 14 K HA 0.007 4.329 4.320 0.003 0.000 0.193 14 K C 0.067 176.390 176.600 -0.462 0.000 1.030 14 K CA 0.310 56.454 56.287 -0.238 0.000 1.026 14 K CB 0.371 32.707 32.500 -0.274 0.000 0.809 14 K HN 0.266 nan 8.250 nan 0.000 0.504 15 H N 1.564 120.429 119.070 -0.342 0.000 2.486 15 H HA 0.104 4.661 4.556 0.003 0.000 0.239 15 H C -0.179 175.012 175.328 -0.228 0.000 1.480 15 H CA -0.163 55.601 56.048 -0.473 0.000 1.324 15 H CB 0.080 29.178 29.762 -1.106 0.000 1.486 15 H HN 0.245 nan 8.280 nan 0.000 0.544 16 N N 1.486 120.123 118.700 -0.105 0.000 2.588 16 N HA 0.043 4.785 4.740 0.003 0.000 0.298 16 N C -0.905 174.576 175.510 -0.049 0.000 1.718 16 N CA -0.460 52.563 53.050 -0.046 0.000 0.888 16 N CB 0.107 38.572 38.487 -0.036 0.000 1.389 16 N HN 0.261 nan 8.380 nan 0.000 0.491 17 N N -0.937 117.729 118.700 -0.056 0.000 2.774 17 N HA 0.258 4.999 4.740 0.003 0.000 0.264 17 N C 0.727 176.223 175.510 -0.023 0.000 1.415 17 N CA -0.481 52.542 53.050 -0.044 0.000 0.815 17 N CB 1.234 39.682 38.487 -0.065 0.000 1.514 17 N HN 0.055 nan 8.380 nan 0.000 0.523 18 S N -0.342 115.348 115.700 -0.017 0.000 2.442 18 S HA -0.109 4.362 4.470 0.003 0.000 0.236 18 S C 1.041 175.642 174.600 0.002 0.000 1.007 18 S CA 0.999 59.197 58.200 -0.004 0.000 0.965 18 S CB -0.233 62.964 63.200 -0.005 0.000 0.773 18 S HN 0.459 nan 8.310 nan 0.000 0.504 19 K N 0.694 121.087 120.400 -0.012 0.000 2.167 19 K HA 0.178 4.499 4.320 0.003 0.000 0.203 19 K C 0.495 177.101 176.600 0.011 0.000 1.052 19 K CA 0.844 57.128 56.287 -0.006 0.000 0.956 19 K CB 0.011 32.493 32.500 -0.030 0.000 0.735 19 K HN 0.303 nan 8.250 nan 0.000 0.451 20 S N 0.709 116.407 115.700 -0.004 0.000 2.614 20 S HA 0.167 4.639 4.470 0.003 0.000 0.259 20 S C -1.430 173.180 174.600 0.017 0.000 1.118 20 S CA -0.653 57.567 58.200 0.033 0.000 1.065 20 S CB 1.358 64.567 63.200 0.015 0.000 1.121 20 S HN 0.011 nan 8.310 nan 0.000 0.458 21 T N 5.475 120.097 114.554 0.113 0.000 2.809 21 T HA 0.509 4.860 4.350 0.003 0.000 0.296 21 T C -1.219 173.670 174.700 0.315 0.000 1.015 21 T CA -0.283 61.894 62.100 0.127 0.000 0.954 21 T CB 0.176 69.083 68.868 0.065 0.000 0.950 21 T HN 0.505 nan 8.240 nan 0.000 0.450 22 W N 4.122 125.412 121.300 -0.015 0.000 2.706 22 W HA 0.783 5.445 4.660 0.002 0.000 0.346 22 W C -0.663 175.825 176.519 -0.051 0.000 1.071 22 W CA -1.546 55.757 57.345 -0.071 0.000 1.206 22 W CB 1.074 30.440 29.460 -0.157 0.000 1.413 22 W HN 0.517 nan 8.180 nan 0.000 0.542 23 L N 0.223 121.544 121.223 0.163 0.000 2.600 23 L HA 0.731 5.073 4.340 0.003 0.000 0.257 23 L C -1.270 175.629 176.870 0.049 0.000 1.048 23 L CA -1.539 53.338 54.840 0.061 0.000 0.869 23 L CB 1.205 43.241 42.059 -0.039 0.000 1.482 23 L HN 0.303 nan 8.230 nan 0.000 0.408 24 I N 1.707 122.280 120.570 0.006 0.000 2.412 24 I HA 0.593 4.764 4.170 0.003 0.000 0.296 24 I C -0.910 175.131 176.117 -0.127 0.000 0.987 24 I CA -0.565 60.746 61.300 0.018 0.000 1.180 24 I CB 1.744 39.764 38.000 0.034 0.000 1.340 24 I HN 0.415 nan 8.210 nan 0.000 0.455 25 L N 5.825 126.987 121.223 -0.102 0.000 2.404 25 L HA 0.424 4.766 4.340 0.003 0.000 0.272 25 L C -0.479 176.352 176.870 -0.065 0.000 0.980 25 L CA -0.839 53.824 54.840 -0.295 0.000 0.836 25 L CB 1.176 42.809 42.059 -0.711 0.000 1.238 25 L HN 0.648 nan 8.230 nan 0.000 0.408 26 H N 4.473 123.448 119.070 -0.159 0.000 2.506 26 H HA -0.238 4.320 4.556 0.003 0.000 0.323 26 H C 0.194 175.467 175.328 -0.091 0.000 1.076 26 H CA 1.103 57.030 56.048 -0.202 0.000 1.108 26 H CB -1.070 28.683 29.762 -0.016 0.000 1.569 26 H HN 0.803 nan 8.280 nan 0.000 0.399 27 Y N -3.721 116.665 120.300 0.142 0.000 4.535 27 Y HA -0.364 4.187 4.550 0.002 0.000 0.301 27 Y C 1.235 177.201 175.900 0.110 0.000 1.046 27 Y CA 1.653 59.821 58.100 0.113 0.000 1.970 27 Y CB -0.892 37.629 38.460 0.101 0.000 1.093 27 Y HN 0.240 nan 8.280 nan 0.000 0.460 28 K N 1.496 122.036 120.400 0.232 0.000 2.237 28 K HA 0.520 4.842 4.320 0.003 0.000 0.270 28 K C 0.190 176.833 176.600 0.071 0.000 1.015 28 K CA -0.270 56.071 56.287 0.089 0.000 0.949 28 K CB 1.311 33.791 32.500 -0.032 0.000 0.976 28 K HN -0.038 nan 8.250 nan 0.000 0.472 29 V N 3.811 123.667 119.914 -0.095 0.000 2.472 29 V HA 0.282 4.403 4.120 0.003 0.000 0.290 29 V C -0.822 175.054 176.094 -0.364 0.000 1.037 29 V CA -0.727 61.497 62.300 -0.128 0.000 0.908 29 V CB 0.530 32.217 31.823 -0.226 0.000 0.985 29 V HN 0.487 nan 8.190 nan 0.000 0.454 30 Y N 1.509 121.629 120.300 -0.300 0.000 2.409 30 Y HA 0.492 5.043 4.550 0.003 0.000 0.343 30 Y C -0.030 175.663 175.900 -0.345 0.000 0.973 30 Y CA -1.480 56.452 58.100 -0.280 0.000 1.064 30 Y CB 1.562 39.887 38.460 -0.225 0.000 1.207 30 Y HN 0.564 nan 8.280 nan 0.000 0.452 31 D N 3.534 123.822 120.400 -0.187 0.000 2.454 31 D HA 0.265 4.907 4.640 0.003 0.000 0.225 31 D C -0.033 176.253 176.300 -0.024 0.000 1.081 31 D CA -0.032 53.895 54.000 -0.121 0.000 0.864 31 D CB 0.805 41.509 40.800 -0.160 0.000 1.040 31 D HN 0.668 nan 8.370 nan 0.000 0.517 32 L N 2.723 123.912 121.223 -0.056 0.000 2.607 32 L HA 0.035 4.377 4.340 0.003 0.000 0.228 32 L C 2.049 178.873 176.870 -0.078 0.000 1.123 32 L CA -0.054 54.634 54.840 -0.253 0.000 0.890 32 L CB -0.086 41.838 42.059 -0.225 0.000 1.103 32 L HN 0.313 nan 8.230 nan 0.000 0.468 33 T N 0.546 115.128 114.554 0.048 0.000 2.602 33 T HA -0.303 4.048 4.350 0.003 0.000 0.264 33 T C 1.562 176.298 174.700 0.060 0.000 1.085 33 T CA 1.750 63.895 62.100 0.074 0.000 1.164 33 T CB -0.180 68.764 68.868 0.125 0.000 0.860 33 T HN 0.339 nan 8.240 nan 0.000 0.442 34 K N -0.266 120.187 120.400 0.090 0.000 2.504 34 K HA 0.216 4.538 4.320 0.003 0.000 0.199 34 K C 1.044 177.740 176.600 0.159 0.000 1.028 34 K CA 0.016 56.376 56.287 0.122 0.000 1.164 34 K CB 0.030 32.632 32.500 0.170 0.000 0.877 34 K HN 0.414 nan 8.250 nan 0.000 0.508 35 F N -0.075 119.800 119.950 -0.125 0.000 2.740 35 F HA 0.166 4.695 4.527 0.002 0.000 0.304 35 F C 1.295 177.052 175.800 -0.072 0.000 1.098 35 F CA -0.084 57.827 58.000 -0.150 0.000 1.258 35 F CB 0.351 38.997 39.000 -0.590 0.000 1.061 35 F HN -0.152 nan 8.300 nan 0.000 0.598 36 L N 0.622 121.800 121.223 -0.074 0.000 2.064 36 L HA -0.311 4.031 4.340 0.003 0.000 0.216 36 L C 1.975 178.765 176.870 -0.133 0.000 1.077 36 L CA 2.106 56.893 54.840 -0.089 0.000 0.766 36 L CB -0.709 41.333 42.059 -0.029 0.000 0.890 36 L HN 0.261 nan 8.230 nan 0.000 0.435 37 E N -0.832 119.292 120.200 -0.127 0.000 2.216 37 E HA -0.139 4.213 4.350 0.003 0.000 0.192 37 E C 2.025 178.521 176.600 -0.172 0.000 0.988 37 E CA 0.480 56.814 56.400 -0.109 0.000 0.834 37 E CB 0.160 29.826 29.700 -0.057 0.000 0.772 37 E HN 0.435 nan 8.360 nan 0.000 0.479 38 E N 0.204 120.215 120.200 -0.315 0.000 2.299 38 E HA -0.059 4.292 4.350 0.003 0.000 0.193 38 E C 0.511 176.822 176.600 -0.483 0.000 0.998 38 E CA 0.202 56.392 56.400 -0.350 0.000 0.851 38 E CB -0.263 29.259 29.700 -0.297 0.000 0.795 38 E HN 0.368 nan 8.360 nan 0.000 0.492 39 H N 2.672 121.210 119.070 -0.887 0.000 3.237 39 H HA -0.043 4.514 4.556 0.003 0.000 0.270 39 H C -1.560 173.671 175.328 -0.162 0.000 0.900 39 H CA -1.043 54.666 56.048 -0.565 0.000 1.415 39 H CB 0.919 30.487 29.762 -0.324 0.000 1.484 39 H HN -0.151 nan 8.280 nan 0.000 0.540 40 P HA -0.133 nan 4.420 nan 0.000 0.216 40 P C 1.366 178.427 177.300 -0.397 0.000 1.153 40 P CA 1.727 64.663 63.100 -0.274 0.000 0.858 40 P CB -0.023 31.599 31.700 -0.130 0.000 0.789 41 G N -1.574 106.734 108.800 -0.820 0.000 2.882 41 G HA2 0.310 4.271 3.960 0.003 0.000 0.206 41 G HA3 0.310 4.271 3.960 0.003 0.000 0.206 41 G C 0.596 175.380 174.900 -0.194 0.000 1.155 41 G CA 0.358 45.171 45.100 -0.478 0.000 0.800 41 G HN 0.594 nan 8.290 nan 0.000 0.524 42 G N 0.194 108.887 108.800 -0.178 0.000 2.705 42 G HA2 -0.137 3.824 3.960 0.003 0.000 0.686 42 G HA3 -0.137 3.824 3.960 0.003 0.000 0.686 42 G C 0.543 175.577 174.900 0.222 0.000 1.285 42 G CA 0.130 45.251 45.100 0.036 0.000 0.800 42 G HN 0.535 nan 8.290 nan 0.000 0.611 43 E N 0.244 120.502 120.200 0.098 0.000 2.285 43 E HA -0.061 4.290 4.350 0.003 0.000 0.194 43 E C 1.750 178.387 176.600 0.062 0.000 0.997 43 E CA 1.267 57.710 56.400 0.071 0.000 0.845 43 E CB 0.040 29.748 29.700 0.014 0.000 0.782 43 E HN 0.571 nan 8.360 nan 0.000 0.491 44 E N 1.687 121.923 120.200 0.059 0.000 2.049 44 E HA -0.219 4.133 4.350 0.003 0.000 0.198 44 E C 2.281 178.912 176.600 0.053 0.000 1.007 44 E CA 2.414 58.840 56.400 0.044 0.000 0.809 44 E CB -0.251 29.470 29.700 0.035 0.000 0.749 44 E HN 0.307 nan 8.360 nan 0.000 0.450 45 V N -0.688 119.278 119.914 0.086 0.000 2.568 45 V HA -0.212 3.909 4.120 0.003 0.000 0.253 45 V C 2.280 178.408 176.094 0.057 0.000 1.072 45 V CA 1.734 64.087 62.300 0.088 0.000 1.084 45 V CB -0.782 31.131 31.823 0.150 0.000 0.676 45 V HN 0.231 nan 8.190 nan 0.000 0.469 46 L N -0.608 120.637 121.223 0.036 0.000 2.068 46 L HA 0.010 4.352 4.340 0.003 0.000 0.204 46 L C 3.096 179.962 176.870 -0.007 0.000 1.076 46 L CA 1.498 56.324 54.840 -0.023 0.000 0.753 46 L CB -0.621 41.394 42.059 -0.072 0.000 0.910 46 L HN 0.176 nan 8.230 nan 0.000 0.439 47 R N 0.182 120.685 120.500 0.005 0.000 2.120 47 R HA -0.207 4.135 4.340 0.003 0.000 0.234 47 R C 2.109 178.412 176.300 0.005 0.000 1.123 47 R CA 1.320 57.422 56.100 0.004 0.000 0.975 47 R CB -0.249 30.053 30.300 0.005 0.000 0.866 47 R HN 0.441 nan 8.270 nan 0.000 0.446 48 E N 0.422 120.629 120.200 0.011 0.000 2.153 48 E HA -0.184 4.167 4.350 0.003 0.000 0.194 48 E C 1.531 178.137 176.600 0.009 0.000 0.988 48 E CA 0.948 57.355 56.400 0.012 0.000 0.811 48 E CB 0.311 30.022 29.700 0.019 0.000 0.746 48 E HN 0.224 nan 8.360 nan 0.000 0.466 49 Q N -0.244 119.560 119.800 0.006 0.000 2.402 49 Q HA 0.188 4.530 4.340 0.003 0.000 0.206 49 Q C 0.347 176.349 176.000 0.003 0.000 0.919 49 Q CA 0.529 56.333 55.803 0.001 0.000 0.923 49 Q CB 0.266 28.998 28.738 -0.009 0.000 1.048 49 Q HN 0.213 nan 8.270 nan 0.000 0.515 50 A N 0.772 123.596 122.820 0.006 0.000 2.591 50 A HA 0.274 4.596 4.320 0.003 0.000 0.244 50 A C 1.282 178.884 177.584 0.030 0.000 1.031 50 A CA 1.220 53.270 52.037 0.021 0.000 0.767 50 A CB -0.525 18.483 19.000 0.013 0.000 0.942 50 A HN 0.577 nan 8.150 nan 0.000 0.514 51 G N 1.214 110.052 108.800 0.064 0.000 2.159 51 G HA2 0.169 4.130 3.960 0.003 0.000 0.256 51 G HA3 0.169 4.130 3.960 0.003 0.000 0.256 51 G C 0.884 175.824 174.900 0.066 0.000 0.977 51 G CA 0.717 45.858 45.100 0.069 0.000 0.652 51 G HN 2.339 nan 8.290 nan 0.000 0.531 52 G N -1.302 107.529 108.800 0.052 0.000 2.921 52 G HA2 0.540 4.502 3.960 0.003 0.000 0.291 52 G HA3 0.540 4.502 3.960 0.003 0.000 0.291 52 G C -1.725 173.185 174.900 0.018 0.000 1.370 52 G CA 0.208 45.331 45.100 0.038 0.000 0.847 52 G HN 0.259 nan 8.290 nan 0.000 0.532 53 D N 0.373 120.774 120.400 0.001 0.000 2.339 53 D HA 0.480 5.122 4.640 0.003 0.000 0.241 53 D C 0.749 177.014 176.300 -0.058 0.000 1.183 53 D CA -0.070 53.906 54.000 -0.040 0.000 0.859 53 D CB 1.294 42.067 40.800 -0.045 0.000 1.067 53 D HN 0.446 nan 8.370 nan 0.000 0.484 54 A N 3.254 126.021 122.820 -0.089 0.000 2.500 54 A HA 0.115 4.437 4.320 0.003 0.000 0.267 54 A C 1.818 179.368 177.584 -0.057 0.000 1.290 54 A CA -0.182 51.817 52.037 -0.063 0.000 0.928 54 A CB -0.010 18.950 19.000 -0.067 0.000 1.066 54 A HN 0.565 nan 8.150 nan 0.000 0.516 55 T N 0.684 115.156 114.554 -0.137 0.000 2.624 55 T HA -0.202 4.149 4.350 0.003 0.000 0.268 55 T C 1.792 176.478 174.700 -0.023 0.000 1.041 55 T CA 1.962 63.952 62.100 -0.182 0.000 1.159 55 T CB -0.166 68.465 68.868 -0.395 0.000 0.863 55 T HN 0.534 nan 8.240 nan 0.000 0.434 56 E N 1.256 121.437 120.200 -0.031 0.000 2.058 56 E HA -0.124 4.228 4.350 0.003 0.000 0.194 56 E C 2.152 178.781 176.600 0.047 0.000 0.997 56 E CA 1.368 57.773 56.400 0.008 0.000 0.801 56 E CB -0.581 29.118 29.700 -0.001 0.000 0.746 56 E HN 0.585 nan 8.360 nan 0.000 0.450 57 N N 0.736 119.476 118.700 0.067 0.000 2.188 57 N HA -0.140 4.602 4.740 0.003 0.000 0.184 57 N C 1.556 177.168 175.510 0.169 0.000 1.018 57 N CA 1.055 54.160 53.050 0.092 0.000 0.858 57 N CB -0.489 38.049 38.487 0.085 0.000 0.989 57 N HN 0.372 nan 8.380 nan 0.000 0.426 58 W N 2.148 123.449 121.300 0.002 0.000 2.363 58 W HA -0.094 4.567 4.660 0.002 0.000 0.296 58 W C 0.645 177.242 176.519 0.130 0.000 1.212 58 W CA 1.158 58.528 57.345 0.041 0.000 1.260 58 W CB -0.038 29.339 29.460 -0.138 0.000 1.131 58 W HN 0.175 nan 8.180 nan 0.000 0.530 59 E N 0.116 120.290 120.200 -0.044 0.000 2.435 59 E HA -0.124 4.227 4.350 0.003 0.000 0.195 59 E C 1.477 178.023 176.600 -0.089 0.000 1.029 59 E CA 0.655 56.966 56.400 -0.150 0.000 0.865 59 E CB -0.038 29.669 29.700 0.012 0.000 0.833 59 E HN 0.152 nan 8.360 nan 0.000 0.510 60 D N 0.417 120.795 120.400 -0.036 0.000 2.123 60 D HA -0.122 4.520 4.640 0.003 0.000 0.200 60 D C 1.953 178.212 176.300 -0.068 0.000 0.976 60 D CA 1.051 55.031 54.000 -0.034 0.000 0.831 60 D CB 0.079 40.876 40.800 -0.006 0.000 0.974 60 D HN 0.159 nan 8.370 nan 0.000 0.469 61 V N -2.200 117.657 119.914 -0.095 0.000 3.630 61 V HA 0.370 4.491 4.120 0.003 0.000 0.273 61 V C 1.095 177.048 176.094 -0.235 0.000 1.248 61 V CA 0.396 62.599 62.300 -0.162 0.000 1.170 61 V CB -0.703 31.005 31.823 -0.192 0.000 0.899 61 V HN 0.199 nan 8.190 nan 0.000 0.457 62 G N 0.744 109.421 108.800 -0.205 0.000 2.351 62 G HA2 -0.280 3.681 3.960 0.003 0.000 0.297 62 G HA3 -0.280 3.681 3.960 0.003 0.000 0.297 62 G C -0.203 174.560 174.900 -0.229 0.000 1.054 62 G CA 0.567 45.555 45.100 -0.187 0.000 1.123 62 G HN 0.848 nan 8.290 nan 0.000 0.512 63 H N 0.573 119.456 119.070 -0.312 0.000 2.815 63 H HA 0.430 4.988 4.556 0.002 0.000 0.350 63 H C 1.527 176.750 175.328 -0.175 0.000 1.080 63 H CA 0.926 56.804 56.048 -0.283 0.000 1.433 63 H CB 0.811 30.211 29.762 -0.603 0.000 1.432 63 H HN 0.612 nan 8.280 nan 0.000 0.592 64 S N 1.334 117.063 115.700 0.048 0.000 2.608 64 S HA -0.009 4.462 4.470 0.003 0.000 0.261 64 S C 1.372 176.011 174.600 0.065 0.000 1.314 64 S CA -0.274 57.950 58.200 0.040 0.000 0.992 64 S CB 1.025 64.256 63.200 0.051 0.000 0.935 64 S HN 0.709 nan 8.310 nan 0.000 0.564 65 T N 1.226 115.811 114.554 0.051 0.000 2.759 65 T HA -0.105 4.247 4.350 0.003 0.000 0.269 65 T C 1.025 175.775 174.700 0.084 0.000 1.042 65 T CA 2.073 64.209 62.100 0.061 0.000 1.140 65 T CB -0.761 68.132 68.868 0.043 0.000 0.864 65 T HN 0.709 nan 8.240 nan 0.000 0.455 66 D N 1.212 121.663 120.400 0.085 0.000 2.097 66 D HA 0.026 4.668 4.640 0.003 0.000 0.195 66 D C 2.333 178.718 176.300 0.140 0.000 0.989 66 D CA 1.165 55.223 54.000 0.097 0.000 0.827 66 D CB -0.419 40.435 40.800 0.091 0.000 0.966 66 D HN 0.368 nan 8.370 nan 0.000 0.456 67 A N 0.900 123.831 122.820 0.184 0.000 1.908 67 A HA -0.241 4.081 4.320 0.003 0.000 0.218 67 A C 2.079 179.849 177.584 0.309 0.000 1.181 67 A CA 1.549 53.751 52.037 0.275 0.000 0.627 67 A CB -0.510 18.707 19.000 0.362 0.000 0.818 67 A HN 0.138 nan 8.150 nan 0.000 0.445 68 R N -0.718 119.956 120.500 0.290 0.000 2.096 68 R HA -0.147 4.195 4.340 0.003 0.000 0.235 68 R C 2.258 178.678 176.300 0.199 0.000 1.127 68 R CA 1.467 57.775 56.100 0.347 0.000 0.968 68 R CB -0.297 30.164 30.300 0.269 0.000 0.861 68 R HN 0.820 nan 8.270 nan 0.000 0.440 69 E N 1.019 121.296 120.200 0.129 0.000 2.072 69 E HA -0.168 4.184 4.350 0.003 0.000 0.190 69 E C 1.880 178.492 176.600 0.020 0.000 0.982 69 E CA 0.602 57.040 56.400 0.063 0.000 0.803 69 E CB 0.049 29.778 29.700 0.047 0.000 0.755 69 E HN 0.140 nan 8.360 nan 0.000 0.453 70 L N 1.008 122.255 121.223 0.041 0.000 2.201 70 L HA -0.102 4.239 4.340 0.003 0.000 0.212 70 L C 2.231 179.031 176.870 -0.116 0.000 1.105 70 L CA 2.071 56.891 54.840 -0.033 0.000 0.775 70 L CB -0.510 41.587 42.059 0.064 0.000 0.913 70 L HN 0.229 nan 8.230 nan 0.000 0.440 71 S N -1.557 114.147 115.700 0.006 0.000 2.423 71 S HA -0.127 4.345 4.470 0.003 0.000 0.231 71 S C 1.873 176.523 174.600 0.084 0.000 1.014 71 S CA 0.472 58.704 58.200 0.054 0.000 0.965 71 S CB -0.487 62.641 63.200 -0.120 0.000 0.785 71 S HN 0.396 nan 8.310 nan 0.000 0.495 72 K N 1.856 122.236 120.400 -0.032 0.000 2.209 72 K HA -0.044 4.277 4.320 0.003 0.000 0.204 72 K C 2.392 178.848 176.600 -0.240 0.000 1.048 72 K CA 1.652 57.878 56.287 -0.103 0.000 0.940 72 K CB -1.600 30.852 32.500 -0.080 0.000 0.729 72 K HN 0.797 nan 8.250 nan 0.000 0.451 73 T N -1.753 112.558 114.554 -0.405 0.000 3.098 73 T HA -0.042 4.309 4.350 0.003 0.000 0.266 73 T C 1.304 175.642 174.700 -0.605 0.000 1.145 73 T CA 0.540 62.316 62.100 -0.541 0.000 1.092 73 T CB -0.277 68.177 68.868 -0.689 0.000 0.908 73 T HN -0.002 nan 8.240 nan 0.000 0.526 74 F N 0.696 120.557 119.950 -0.147 0.000 2.695 74 F HA 0.518 5.046 4.527 0.003 0.000 0.303 74 F C 0.765 176.374 175.800 -0.319 0.000 1.091 74 F CA -1.821 56.084 58.000 -0.159 0.000 1.300 74 F CB -0.185 38.768 39.000 -0.078 0.000 1.071 74 F HN 0.137 nan 8.300 nan 0.000 0.578 75 I N 2.751 123.107 120.570 -0.356 0.000 2.598 75 I HA -0.014 4.158 4.170 0.003 0.000 0.284 75 I C 1.261 177.164 176.117 -0.357 0.000 1.140 75 I CA 0.321 61.273 61.300 -0.580 0.000 1.420 75 I CB 0.686 38.341 38.000 -0.575 0.000 1.387 75 I HN 0.171 nan 8.210 nan 0.000 0.553 76 I N 2.397 122.742 120.570 -0.374 0.000 4.154 76 I HA 0.623 4.794 4.170 0.003 0.000 0.334 76 I C 0.645 176.699 176.117 -0.105 0.000 1.371 76 I CA -0.186 60.957 61.300 -0.262 0.000 1.110 76 I CB 0.453 38.210 38.000 -0.405 0.000 1.085 76 I HN 0.649 nan 8.210 nan 0.000 0.398 77 G N 0.802 109.531 108.800 -0.117 0.000 2.333 77 G HA2 0.275 4.236 3.960 0.003 0.000 0.288 77 G HA3 0.275 4.236 3.960 0.003 0.000 0.288 77 G C -1.944 172.975 174.900 0.032 0.000 1.286 77 G CA -0.705 44.400 45.100 0.007 0.000 0.865 77 G HN 0.167 nan 8.290 nan 0.000 0.506 78 E N -1.001 119.284 120.200 0.142 0.000 2.299 78 E HA 0.551 4.903 4.350 0.003 0.000 0.265 78 E C -0.988 175.812 176.600 0.332 0.000 0.911 78 E CA -0.964 55.574 56.400 0.230 0.000 0.789 78 E CB 2.886 32.755 29.700 0.281 0.000 1.246 78 E HN 0.414 nan 8.360 nan 0.000 0.427 79 L N 2.650 124.033 121.223 0.267 0.000 2.410 79 L HA 0.068 4.410 4.340 0.003 0.000 0.273 79 L C 0.135 177.032 176.870 0.045 0.000 1.152 79 L CA 0.039 55.019 54.840 0.234 0.000 0.855 79 L CB 0.253 42.488 42.059 0.294 0.000 1.129 79 L HN 0.518 nan 8.230 nan 0.000 0.463 80 H N 6.715 125.740 119.070 -0.075 0.000 3.064 80 H HA 0.031 4.588 4.556 0.003 0.000 0.329 80 H C -1.867 173.211 175.328 -0.416 0.000 1.020 80 H CA -1.180 54.632 56.048 -0.394 0.000 1.402 80 H CB 1.064 30.731 29.762 -0.159 0.000 1.379 80 H HN 0.522 nan 8.280 nan 0.000 0.594 81 P HA -0.125 nan 4.420 nan 0.000 0.221 81 P C 0.747 178.028 177.300 -0.032 0.000 1.145 81 P CA 1.227 64.166 63.100 -0.268 0.000 0.795 81 P CB 0.360 31.850 31.700 -0.351 0.000 0.775 82 D N -1.187 119.327 120.400 0.191 0.000 2.312 82 D HA -0.087 4.555 4.640 0.003 0.000 0.211 82 D C 0.943 177.225 176.300 -0.030 0.000 0.964 82 D CA 1.030 55.025 54.000 -0.009 0.000 0.877 82 D CB -0.397 40.285 40.800 -0.196 0.000 0.924 82 D HN 0.211 nan 8.370 nan 0.000 0.515 83 D N -0.129 120.271 120.400 0.000 0.000 2.395 83 D HA 0.093 4.735 4.640 0.003 0.000 0.213 83 D C 0.716 177.062 176.300 0.075 0.000 1.110 83 D CA -0.063 53.958 54.000 0.035 0.000 0.835 83 D CB 0.950 41.791 40.800 0.068 0.000 0.965 83 D HN 0.174 nan 8.370 nan 0.000 0.505 84 R N 0.000 120.495 120.500 -0.008 0.000 2.786 84 R HA 0.000 4.342 4.340 0.003 0.000 0.208 84 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 84 R CB 0.000 29.938 30.300 -0.603 0.000 0.687 84 R HN 0.000 nan 8.270 nan 0.000 0.535