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 1bsb_1_C DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADVNYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.026 176.094 -0.113 0.000 1.182 3 V CA 0.000 62.226 62.300 -0.124 0.000 1.235 3 V CB 0.000 31.767 31.823 -0.093 0.000 1.184 4 I N 2.624 123.117 120.570 -0.129 0.000 2.465 4 I HA 0.736 4.905 4.170 -0.000 0.000 0.291 4 I C 0.345 176.442 176.117 -0.033 0.000 1.014 4 I CA -0.560 60.696 61.300 -0.074 0.000 1.093 4 I CB 2.332 40.278 38.000 -0.091 0.000 1.267 4 I HN 0.545 nan 8.210 nan 0.000 0.431 5 N N 2.062 120.745 118.700 -0.029 0.000 2.286 5 N HA 0.054 4.794 4.740 -0.000 0.000 0.245 5 N C -0.365 175.109 175.510 -0.060 0.000 1.363 5 N CA -0.391 52.650 53.050 -0.014 0.000 0.822 5 N CB 0.059 38.494 38.487 -0.087 0.000 1.345 5 N HN 0.561 nan 8.380 nan 0.000 0.494 6 T N -3.432 111.094 114.554 -0.048 0.000 2.912 6 T HA 0.477 4.827 4.350 -0.000 0.000 0.280 6 T C 0.920 175.582 174.700 -0.062 0.000 0.989 6 T CA -0.584 61.468 62.100 -0.080 0.000 0.995 6 T CB 0.594 69.464 68.868 0.004 0.000 1.077 6 T HN -0.143 nan 8.240 nan 0.000 0.531 7 F N 0.739 120.723 119.950 0.056 0.000 2.075 7 F HA -0.043 4.484 4.527 -0.000 0.000 0.297 7 F C 2.512 178.346 175.800 0.057 0.000 1.113 7 F CA 1.611 59.646 58.000 0.059 0.000 1.218 7 F CB -0.617 38.410 39.000 0.046 0.000 0.984 7 F HN 0.613 nan 8.300 nan 0.000 0.472 8 D N -0.230 120.306 120.400 0.226 0.000 2.117 8 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 8 D C 2.486 178.854 176.300 0.113 0.000 0.987 8 D CA 1.542 55.627 54.000 0.140 0.000 0.829 8 D CB -0.830 40.031 40.800 0.102 0.000 0.961 8 D HN 0.373 nan 8.370 nan 0.000 0.460 9 G N 1.118 109.978 108.800 0.099 0.000 2.459 9 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 9 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 9 G C 1.907 176.879 174.900 0.119 0.000 1.183 9 G CA 0.910 46.065 45.100 0.093 0.000 0.776 9 G HN 0.214 nan 8.290 nan 0.000 0.552 10 V N 1.545 121.521 119.914 0.103 0.000 2.323 10 V HA -0.058 4.062 4.120 -0.000 0.000 0.244 10 V C 3.337 179.495 176.094 0.107 0.000 1.041 10 V CA 1.883 64.241 62.300 0.096 0.000 1.025 10 V CB -0.974 30.881 31.823 0.054 0.000 0.656 10 V HN 0.490 nan 8.190 nan 0.000 0.451 11 A N 0.169 123.066 122.820 0.128 0.000 1.873 11 A HA -0.320 3.999 4.320 -0.000 0.000 0.218 11 A C 2.019 179.646 177.584 0.071 0.000 1.193 11 A CA 2.378 54.490 52.037 0.125 0.000 0.629 11 A CB -0.790 18.296 19.000 0.143 0.000 0.826 11 A HN 0.535 nan 8.150 nan 0.000 0.447 12 D N -2.082 118.356 120.400 0.063 0.000 2.117 12 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 12 D C 1.698 177.960 176.300 -0.064 0.000 0.987 12 D CA 1.476 55.476 54.000 -0.001 0.000 0.829 12 D CB -0.391 40.422 40.800 0.022 0.000 0.961 12 D HN 0.616 nan 8.370 nan 0.000 0.460 13 Y N 1.174 121.432 120.300 -0.071 0.000 2.163 13 Y HA -0.129 4.420 4.550 -0.000 0.000 0.288 13 Y C 2.309 178.108 175.900 -0.168 0.000 1.136 13 Y CA 1.256 59.340 58.100 -0.028 0.000 1.147 13 Y CB -0.344 38.154 38.460 0.063 0.000 0.987 13 Y HN -0.100 nan 8.280 nan 0.000 0.509 14 L N -0.099 121.113 121.223 -0.018 0.000 2.042 14 L HA -0.300 4.040 4.340 -0.000 0.000 0.210 14 L C 2.476 178.979 176.870 -0.611 0.000 1.076 14 L CA 1.709 56.412 54.840 -0.227 0.000 0.749 14 L CB -0.579 41.436 42.059 -0.074 0.000 0.893 14 L HN 0.347 nan 8.230 nan 0.000 0.432 15 Q N -1.104 118.455 119.800 -0.401 0.000 2.167 15 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 15 Q C 2.047 177.678 176.000 -0.614 0.000 0.970 15 Q CA 1.838 57.397 55.803 -0.407 0.000 0.855 15 Q CB -0.050 28.596 28.738 -0.152 0.000 0.911 15 Q HN 0.536 nan 8.270 nan 0.000 0.438 16 T N -0.631 113.453 114.554 -0.783 0.000 2.983 16 T HA -0.023 4.327 4.350 -0.000 0.000 0.250 16 T C 0.851 174.614 174.700 -1.562 0.000 1.037 16 T CA 0.793 62.234 62.100 -1.098 0.000 1.142 16 T CB -0.045 68.105 68.868 -1.197 0.000 0.876 16 T HN 0.252 nan 8.240 nan 0.000 0.455 17 Y N 0.116 119.771 120.300 -1.075 0.000 2.467 17 Y HA 0.302 4.852 4.550 -0.000 0.000 0.250 17 Y C 0.434 175.819 175.900 -0.858 0.000 1.155 17 Y CA -1.111 56.400 58.100 -0.982 0.000 1.249 17 Y CB -0.686 37.204 38.460 -0.949 0.000 1.146 17 Y HN 0.402 nan 8.280 nan 0.000 0.524 18 H N 0.222 118.962 119.070 -0.550 0.000 2.791 18 H HA -0.209 4.347 4.556 -0.000 0.000 0.302 18 H C -0.108 175.170 175.328 -0.084 0.000 1.198 18 H CA 0.804 56.459 56.048 -0.656 0.000 1.145 18 H CB -1.704 27.848 29.762 -0.349 0.000 1.385 18 H HN 0.479 nan 8.280 nan 0.000 0.409 19 K N -1.066 119.342 120.400 0.014 0.000 2.685 19 K HA 0.499 4.819 4.320 -0.000 0.000 0.290 19 K C -1.252 175.477 176.600 0.216 0.000 1.018 19 K CA -1.109 55.295 56.287 0.194 0.000 0.860 19 K CB 1.395 34.015 32.500 0.200 0.000 1.498 19 K HN 0.025 nan 8.250 nan 0.000 0.390 20 L N 1.368 122.669 121.223 0.130 0.000 2.453 20 L HA 0.377 4.716 4.340 -0.000 0.000 0.261 20 L C -1.967 174.947 176.870 0.072 0.000 1.179 20 L CA -1.893 52.958 54.840 0.018 0.000 0.813 20 L CB 0.503 42.470 42.059 -0.153 0.000 1.110 20 L HN 0.583 nan 8.230 nan 0.000 0.466 21 P HA 0.023 nan 4.420 nan 0.000 0.273 21 P C -0.298 176.986 177.300 -0.027 0.000 1.250 21 P CA -0.294 62.551 63.100 -0.425 0.000 0.793 21 P CB 0.467 31.829 31.700 -0.563 0.000 1.011 22 D N 0.183 120.526 120.400 -0.094 0.000 2.309 22 D HA -0.120 4.520 4.640 -0.000 0.000 0.212 22 D C 1.159 177.431 176.300 -0.046 0.000 0.968 22 D CA 0.917 54.899 54.000 -0.030 0.000 0.882 22 D CB -0.448 40.328 40.800 -0.040 0.000 0.918 22 D HN 0.489 nan 8.370 nan 0.000 0.503 23 N N -0.070 118.559 118.700 -0.118 0.000 2.515 23 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 23 N C -0.129 175.169 175.510 -0.353 0.000 1.182 23 N CA 0.060 52.971 53.050 -0.232 0.000 0.879 23 N CB -0.235 38.074 38.487 -0.297 0.000 0.984 23 N HN 0.160 nan 8.380 nan 0.000 0.453 24 Y N 0.990 121.254 120.300 -0.061 0.000 2.419 24 Y HA 0.562 5.112 4.550 -0.000 0.000 0.328 24 Y C 0.600 176.478 175.900 -0.035 0.000 1.162 24 Y CA -1.036 57.036 58.100 -0.046 0.000 1.174 24 Y CB 1.362 39.812 38.460 -0.017 0.000 1.228 24 Y HN -0.040 nan 8.280 nan 0.000 0.473 25 I N -1.549 119.087 120.570 0.110 0.000 2.827 25 I HA 0.602 4.772 4.170 -0.000 0.000 0.298 25 I C -0.222 175.926 176.117 0.053 0.000 1.235 25 I CA -1.130 60.203 61.300 0.054 0.000 1.021 25 I CB 2.049 40.041 38.000 -0.013 0.000 1.259 25 I HN 0.543 nan 8.210 nan 0.000 0.427 26 T N 0.186 114.779 114.554 0.065 0.000 2.788 26 T HA 0.381 4.730 4.350 -0.000 0.000 0.287 26 T C 0.747 175.477 174.700 0.050 0.000 1.007 26 T CA -0.337 61.805 62.100 0.071 0.000 1.005 26 T CB 1.133 70.055 68.868 0.090 0.000 1.012 26 T HN 0.808 nan 8.240 nan 0.000 0.530 27 K N 0.477 120.932 120.400 0.091 0.000 2.057 27 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 27 K C 2.789 179.543 176.600 0.257 0.000 1.049 27 K CA 1.552 57.953 56.287 0.190 0.000 0.931 27 K CB -0.358 32.334 32.500 0.320 0.000 0.714 27 K HN 0.769 nan 8.250 nan 0.000 0.440 28 S N 0.892 116.698 115.700 0.177 0.000 2.402 28 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 28 S C 1.964 176.642 174.600 0.128 0.000 1.021 28 S CA 1.104 59.391 58.200 0.145 0.000 0.974 28 S CB -0.078 63.184 63.200 0.104 0.000 0.800 28 S HN 0.262 nan 8.310 nan 0.000 0.484 29 E N 1.555 121.820 120.200 0.109 0.000 2.028 29 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 29 E C 2.340 179.000 176.600 0.100 0.000 0.988 29 E CA 1.093 57.544 56.400 0.085 0.000 0.799 29 E CB -0.464 29.272 29.700 0.060 0.000 0.755 29 E HN 0.677 nan 8.360 nan 0.000 0.447 30 A N 0.439 123.327 122.820 0.112 0.000 1.933 30 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 30 A C 2.037 179.814 177.584 0.322 0.000 1.175 30 A CA 1.562 53.690 52.037 0.151 0.000 0.628 30 A CB -0.493 18.475 19.000 -0.052 0.000 0.814 30 A HN 0.230 nan 8.150 nan 0.000 0.444 31 Q N -0.632 119.383 119.800 0.359 0.000 2.084 31 Q HA -0.083 4.256 4.340 -0.000 0.000 0.202 31 Q C 2.405 178.491 176.000 0.143 0.000 0.978 31 Q CA 1.496 57.447 55.803 0.245 0.000 0.844 31 Q CB -0.405 28.433 28.738 0.167 0.000 0.898 31 Q HN 0.691 nan 8.270 nan 0.000 0.426 32 A N 0.629 123.523 122.820 0.123 0.000 1.908 32 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 32 A C 1.918 179.549 177.584 0.079 0.000 1.181 32 A CA 1.086 53.172 52.037 0.082 0.000 0.627 32 A CB -0.671 18.372 19.000 0.071 0.000 0.818 32 A HN 0.366 nan 8.150 nan 0.000 0.445 33 L N -1.164 120.116 121.223 0.094 0.000 2.622 33 L HA 0.060 4.400 4.340 -0.000 0.000 0.233 33 L C 1.461 178.386 176.870 0.092 0.000 1.156 33 L CA 0.657 55.546 54.840 0.082 0.000 0.866 33 L CB -0.271 41.836 42.059 0.079 0.000 0.980 33 L HN 0.677 nan 8.230 nan 0.000 0.448 34 G N -1.151 107.714 108.800 0.110 0.000 2.167 34 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.194 34 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.194 34 G C -0.390 174.599 174.900 0.148 0.000 1.027 34 G CA -0.258 44.900 45.100 0.097 0.000 0.717 34 G HN 0.322 nan 8.290 nan 0.000 0.501 35 W N 1.184 122.487 121.300 0.004 0.000 2.311 35 W HA 0.579 5.239 4.660 -0.000 0.000 0.310 35 W C -0.347 176.176 176.519 0.007 0.000 1.274 35 W CA -0.998 56.347 57.345 -0.000 0.000 1.215 35 W CB 1.115 30.574 29.460 -0.002 0.000 1.227 35 W HN 0.379 nan 8.180 nan 0.000 0.523 36 V N 9.315 129.013 119.914 -0.360 0.000 2.357 36 V HA 0.325 4.445 4.120 -0.000 0.000 0.281 36 V C 1.056 176.831 176.094 -0.533 0.000 1.015 36 V CA -0.212 61.831 62.300 -0.428 0.000 0.827 36 V CB 0.139 31.863 31.823 -0.165 0.000 1.018 36 V HN 0.883 nan 8.190 nan 0.000 0.432 37 A N 3.672 125.975 122.820 -0.861 0.000 1.869 37 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 37 A C 2.271 179.851 177.584 -0.006 0.000 1.203 37 A CA 2.755 54.477 52.037 -0.526 0.000 0.638 37 A CB -0.597 18.076 19.000 -0.545 0.000 0.831 37 A HN 0.694 nan 8.150 nan 0.000 0.450 38 S N -0.665 115.032 115.700 -0.005 0.000 2.469 38 S HA 0.004 4.473 4.470 -0.000 0.000 0.238 38 S C 2.041 176.809 174.600 0.279 0.000 0.998 38 S CA 1.677 59.975 58.200 0.163 0.000 0.957 38 S CB -0.266 62.963 63.200 0.048 0.000 0.764 38 S HN 0.855 nan 8.310 nan 0.000 0.514 39 K N 0.536 120.986 120.400 0.083 0.000 2.367 39 K HA 0.464 4.784 4.320 -0.000 0.000 0.194 39 K C 1.215 177.650 176.600 -0.275 0.000 1.027 39 K CA 0.665 56.951 56.287 -0.002 0.000 1.075 39 K CB -1.011 31.471 32.500 -0.029 0.000 0.845 39 K HN 0.540 nan 8.250 nan 0.000 0.529 40 G N 2.493 111.010 108.800 -0.472 0.000 2.305 40 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.287 40 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.287 40 G C 0.384 175.090 174.900 -0.323 0.000 1.036 40 G CA 0.549 45.092 45.100 -0.930 0.000 0.887 40 G HN 0.883 nan 8.290 nan 0.000 0.505 41 N N -0.410 118.265 118.700 -0.042 0.000 2.251 41 N HA 0.198 4.938 4.740 -0.000 0.000 0.217 41 N C 1.705 177.321 175.510 0.176 0.000 1.124 41 N CA 0.240 53.323 53.050 0.054 0.000 0.843 41 N CB 0.129 38.639 38.487 0.037 0.000 1.024 41 N HN 0.413 nan 8.380 nan 0.000 0.501 42 L N 1.211 122.596 121.223 0.270 0.000 1.997 42 L HA -0.106 4.233 4.340 -0.000 0.000 0.216 42 L C 2.140 179.080 176.870 0.117 0.000 1.074 42 L CA 2.188 57.109 54.840 0.136 0.000 0.763 42 L CB -0.901 41.039 42.059 -0.198 0.000 0.890 42 L HN 0.305 nan 8.230 nan 0.000 0.434 43 A N -1.753 121.168 122.820 0.169 0.000 2.209 43 A HA -0.111 4.209 4.320 -0.000 0.000 0.212 43 A C 1.746 179.351 177.584 0.035 0.000 1.158 43 A CA 1.371 53.459 52.037 0.084 0.000 0.742 43 A CB -0.600 18.408 19.000 0.013 0.000 0.790 43 A HN 0.555 nan 8.150 nan 0.000 0.472 44 D N -0.617 119.811 120.400 0.048 0.000 2.197 44 D HA -0.046 4.594 4.640 -0.000 0.000 0.212 44 D C 2.164 178.484 176.300 0.034 0.000 0.963 44 D CA 1.829 55.847 54.000 0.030 0.000 0.864 44 D CB -0.110 40.706 40.800 0.027 0.000 1.009 44 D HN 0.415 nan 8.370 nan 0.000 0.479 45 V N -2.048 117.900 119.914 0.056 0.000 3.354 45 V HA 0.503 4.623 4.120 -0.000 0.000 0.258 45 V C 0.904 177.020 176.094 0.036 0.000 1.159 45 V CA 0.742 63.075 62.300 0.054 0.000 1.125 45 V CB -0.008 31.869 31.823 0.090 0.000 0.774 45 V HN 0.084 nan 8.190 nan 0.000 0.464 46 A N 1.073 123.909 122.820 0.027 0.000 3.453 46 A HA 0.651 4.971 4.320 -0.000 0.000 0.262 46 A C -2.814 174.766 177.584 -0.007 0.000 1.026 46 A CA -1.114 50.923 52.037 -0.000 0.000 0.938 46 A CB -0.083 18.905 19.000 -0.021 0.000 1.246 46 A HN 0.369 nan 8.150 nan 0.000 0.546 47 P HA 0.173 nan 4.420 nan 0.000 0.261 47 P C 1.221 178.498 177.300 -0.038 0.000 1.173 47 P CA 2.336 65.424 63.100 -0.020 0.000 0.760 47 P CB 0.537 32.223 31.700 -0.023 0.000 0.783 48 G N 1.293 110.064 108.800 -0.048 0.000 2.179 48 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 48 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 48 G C 0.137 174.979 174.900 -0.096 0.000 0.977 48 G CA 0.183 45.239 45.100 -0.074 0.000 0.641 48 G HN 0.532 nan 8.290 nan 0.000 0.533 49 K N 0.862 121.213 120.400 -0.082 0.000 2.118 49 K HA 0.814 5.134 4.320 -0.000 0.000 0.267 49 K C 0.128 176.639 176.600 -0.149 0.000 0.991 49 K CA -0.346 55.856 56.287 -0.142 0.000 0.916 49 K CB 1.576 34.006 32.500 -0.118 0.000 1.041 49 K HN 0.154 nan 8.250 nan 0.000 0.455 50 S N 1.294 116.805 115.700 -0.315 0.000 2.568 50 S HA 0.520 4.990 4.470 -0.000 0.000 0.293 50 S C -0.563 173.880 174.600 -0.262 0.000 1.089 50 S CA -0.813 57.186 58.200 -0.336 0.000 0.945 50 S CB 1.095 64.044 63.200 -0.419 0.000 1.077 50 S HN 0.286 nan 8.310 nan 0.000 0.485 51 I N 2.648 123.056 120.570 -0.271 0.000 2.471 51 I HA 0.547 4.717 4.170 -0.000 0.000 0.286 51 I C 0.890 177.095 176.117 0.148 0.000 1.079 51 I CA 0.518 61.711 61.300 -0.178 0.000 1.398 51 I CB 0.005 37.797 38.000 -0.348 0.000 1.403 51 I HN 0.816 nan 8.210 nan 0.000 0.530 52 G N 2.755 111.687 108.800 0.219 0.000 2.579 52 G HA2 0.521 4.481 3.960 -0.000 0.000 0.292 52 G HA3 0.521 4.481 3.960 -0.000 0.000 0.292 52 G C -0.001 174.994 174.900 0.159 0.000 1.484 52 G CA 0.088 45.323 45.100 0.225 0.000 0.813 52 G HN 0.926 nan 8.290 nan 0.000 0.515 53 G N -0.306 108.589 108.800 0.158 0.000 2.176 53 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.232 53 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.232 53 G C -0.088 174.900 174.900 0.146 0.000 0.986 53 G CA 0.374 45.592 45.100 0.195 0.000 0.643 53 G HN 0.783 nan 8.290 nan 0.000 0.522 54 D N 0.772 121.249 120.400 0.129 0.000 2.313 54 D HA 0.390 5.029 4.640 -0.000 0.000 0.247 54 D C 1.186 177.542 176.300 0.093 0.000 1.094 54 D CA -0.300 53.766 54.000 0.109 0.000 0.925 54 D CB 1.042 41.916 40.800 0.124 0.000 1.188 54 D HN 0.075 nan 8.370 nan 0.000 0.430 55 I N 1.484 122.097 120.570 0.071 0.000 2.648 55 I HA -0.020 4.149 4.170 -0.000 0.000 0.284 55 I C 0.203 176.389 176.117 0.114 0.000 1.153 55 I CA 0.147 61.484 61.300 0.061 0.000 1.426 55 I CB -0.124 37.890 38.000 0.023 0.000 1.381 55 I HN 0.229 nan 8.210 nan 0.000 0.571 56 F N 5.698 125.626 119.950 -0.038 0.000 2.375 56 F HA 0.192 4.718 4.527 -0.000 0.000 0.361 56 F C 1.379 177.140 175.800 -0.065 0.000 1.117 56 F CA -0.536 57.421 58.000 -0.073 0.000 1.037 56 F CB 1.407 40.357 39.000 -0.083 0.000 1.192 56 F HN 0.589 nan 8.300 nan 0.000 0.452 57 S N 3.739 119.097 115.700 -0.571 0.000 2.383 57 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 57 S C 1.047 175.399 174.600 -0.413 0.000 1.030 57 S CA 1.382 59.337 58.200 -0.409 0.000 1.002 57 S CB -0.555 62.430 63.200 -0.358 0.000 0.829 57 S HN 0.896 nan 8.310 nan 0.000 0.467 58 N N 0.215 118.469 118.700 -0.743 0.000 2.816 58 N HA -0.168 4.571 4.740 -0.000 0.000 0.247 58 N C 0.530 175.900 175.510 -0.233 0.000 1.100 58 N CA 1.237 54.082 53.050 -0.341 0.000 0.687 58 N CB -1.934 36.454 38.487 -0.166 0.000 1.003 58 N HN 0.718 nan 8.380 nan 0.000 0.554 59 R N 0.251 120.592 120.500 -0.265 0.000 2.276 59 R HA 0.157 4.496 4.340 -0.000 0.000 0.196 59 R C 1.690 177.939 176.300 -0.085 0.000 0.961 59 R CA 1.448 57.459 56.100 -0.148 0.000 1.024 59 R CB -0.597 29.605 30.300 -0.163 0.000 0.940 59 R HN 0.719 nan 8.270 nan 0.000 0.480 60 E N -0.364 119.804 120.200 -0.054 0.000 2.371 60 E HA 0.087 4.437 4.350 -0.000 0.000 0.194 60 E C 0.985 177.589 176.600 0.007 0.000 1.012 60 E CA 0.230 56.633 56.400 0.004 0.000 0.860 60 E CB 0.263 29.994 29.700 0.053 0.000 0.811 60 E HN 0.606 nan 8.360 nan 0.000 0.502 61 G N 2.506 111.292 108.800 -0.024 0.000 2.283 61 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.280 61 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.280 61 G C 0.700 175.571 174.900 -0.048 0.000 1.029 61 G CA 0.888 45.962 45.100 -0.044 0.000 0.840 61 G HN 0.264 nan 8.290 nan 0.000 0.505 62 K N -1.241 119.143 120.400 -0.027 0.000 2.362 62 K HA 0.148 4.468 4.320 -0.000 0.000 0.200 62 K C 1.233 177.704 176.600 -0.214 0.000 1.046 62 K CA 0.509 56.797 56.287 0.001 0.000 0.952 62 K CB 0.140 32.793 32.500 0.255 0.000 0.753 62 K HN 0.481 nan 8.250 nan 0.000 0.466 63 L N 1.868 122.802 121.223 -0.480 0.000 2.334 63 L HA 0.313 4.653 4.340 -0.000 0.000 0.272 63 L C -2.346 174.314 176.870 -0.350 0.000 1.020 63 L CA -2.657 51.693 54.840 -0.816 0.000 0.812 63 L CB 1.067 42.112 42.059 -1.689 0.000 1.264 63 L HN -0.170 nan 8.230 nan 0.000 0.439 64 P HA 0.101 nan 4.420 nan 0.000 0.266 64 P C -0.216 177.242 177.300 0.262 0.000 1.215 64 P CA -0.026 63.121 63.100 0.079 0.000 0.763 64 P CB 0.664 32.430 31.700 0.109 0.000 0.806 65 G N 2.397 111.287 108.800 0.149 0.000 2.511 65 G HA2 0.681 4.641 3.960 -0.000 0.000 0.316 65 G HA3 0.681 4.641 3.960 -0.000 0.000 0.316 65 G C -0.970 173.961 174.900 0.051 0.000 1.210 65 G CA -0.541 44.646 45.100 0.145 0.000 0.969 65 G HN 0.623 nan 8.290 nan 0.000 0.492 66 K N -0.777 119.627 120.400 0.007 0.000 2.740 66 K HA 0.185 4.505 4.320 -0.000 0.000 0.279 66 K C -0.828 175.743 176.600 -0.049 0.000 1.038 66 K CA -0.625 55.645 56.287 -0.028 0.000 0.887 66 K CB 0.873 33.341 32.500 -0.054 0.000 1.411 66 K HN 0.496 nan 8.250 nan 0.000 0.381 67 S N 1.306 116.981 115.700 -0.041 0.000 2.737 67 S HA 0.210 4.680 4.470 -0.000 0.000 0.315 67 S C 1.122 175.683 174.600 -0.065 0.000 1.236 67 S CA 1.490 59.663 58.200 -0.044 0.000 1.093 67 S CB 0.161 63.341 63.200 -0.033 0.000 0.832 67 S HN 1.009 nan 8.310 nan 0.000 0.507 68 G N 2.974 111.733 108.800 -0.068 0.000 2.155 68 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 68 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 68 G C 0.093 174.914 174.900 -0.132 0.000 0.983 68 G CA 0.456 45.505 45.100 -0.085 0.000 0.676 68 G HN 0.776 nan 8.290 nan 0.000 0.528 69 R N 0.782 121.187 120.500 -0.158 0.000 2.265 69 R HA 0.515 4.855 4.340 -0.000 0.000 0.314 69 R C -0.523 175.607 176.300 -0.284 0.000 1.053 69 R CA 0.266 56.203 56.100 -0.271 0.000 0.931 69 R CB 0.460 30.558 30.300 -0.337 0.000 1.024 69 R HN 0.108 nan 8.270 nan 0.000 0.457 70 T N 4.175 118.516 114.554 -0.355 0.000 2.823 70 T HA 0.336 4.685 4.350 -0.000 0.000 0.279 70 T C -1.065 173.400 174.700 -0.391 0.000 0.998 70 T CA -0.401 61.541 62.100 -0.263 0.000 0.994 70 T CB 0.778 69.529 68.868 -0.195 0.000 0.960 70 T HN 0.529 nan 8.240 nan 0.000 0.448 71 W N 1.811 123.010 121.300 -0.169 0.000 2.520 71 W HA 0.659 5.319 4.660 -0.000 0.000 0.323 71 W C 0.522 176.902 176.519 -0.233 0.000 1.062 71 W CA -0.919 56.303 57.345 -0.205 0.000 1.215 71 W CB 1.312 30.715 29.460 -0.094 0.000 1.340 71 W HN 0.345 nan 8.180 nan 0.000 0.516 72 R N 1.517 121.892 120.500 -0.208 0.000 2.837 72 R HA 0.501 4.841 4.340 -0.000 0.000 0.271 72 R C -0.770 175.306 176.300 -0.373 0.000 0.993 72 R CA -1.179 54.694 56.100 -0.379 0.000 0.931 72 R CB 2.606 32.542 30.300 -0.606 0.000 1.206 72 R HN 0.606 nan 8.270 nan 0.000 0.474 73 E N 0.468 120.636 120.200 -0.053 0.000 2.359 73 E HA 0.832 5.182 4.350 -0.000 0.000 0.266 73 E C -1.557 175.176 176.600 0.222 0.000 0.920 73 E CA -1.298 55.168 56.400 0.109 0.000 0.788 73 E CB 2.252 32.036 29.700 0.139 0.000 1.279 73 E HN 0.558 nan 8.360 nan 0.000 0.438 74 A N 1.573 124.522 122.820 0.216 0.000 2.517 74 A HA 0.453 4.773 4.320 -0.000 0.000 0.297 74 A C -1.659 176.017 177.584 0.154 0.000 1.050 74 A CA -0.955 51.153 52.037 0.119 0.000 0.694 74 A CB 1.427 20.312 19.000 -0.192 0.000 1.277 74 A HN 0.611 nan 8.150 nan 0.000 0.400 75 D N 0.923 121.442 120.400 0.197 0.000 2.389 75 D HA 0.399 5.039 4.640 -0.000 0.000 0.247 75 D C 0.120 176.494 176.300 0.123 0.000 1.128 75 D CA 0.534 54.607 54.000 0.121 0.000 0.884 75 D CB 1.663 42.493 40.800 0.050 0.000 1.194 75 D HN 0.774 nan 8.370 nan 0.000 0.441 76 V N 1.184 121.066 119.914 -0.053 0.000 2.823 76 V HA 0.484 4.604 4.120 -0.000 0.000 0.312 76 V C -0.132 175.838 176.094 -0.207 0.000 1.072 76 V CA -0.700 61.472 62.300 -0.213 0.000 0.937 76 V CB 1.811 33.296 31.823 -0.563 0.000 1.013 76 V HN 0.654 nan 8.190 nan 0.000 0.430 77 N N 1.442 120.040 118.700 -0.169 0.000 2.878 77 N HA -0.230 4.510 4.740 -0.000 0.000 0.247 77 N C -0.536 174.961 175.510 -0.022 0.000 1.021 77 N CA 1.548 54.535 53.050 -0.106 0.000 0.873 77 N CB -1.797 36.613 38.487 -0.128 0.000 1.128 77 N HN 1.015 nan 8.380 nan 0.000 0.571 78 Y N 1.671 121.907 120.300 -0.107 0.000 2.377 78 Y HA 0.343 4.893 4.550 -0.000 0.000 0.330 78 Y C 1.872 177.715 175.900 -0.096 0.000 1.108 78 Y CA 1.194 59.242 58.100 -0.086 0.000 1.308 78 Y CB 0.730 39.133 38.460 -0.095 0.000 1.216 78 Y HN 0.198 nan 8.280 nan 0.000 0.518 79 T N -0.351 113.728 114.554 -0.791 0.000 3.232 79 T HA 0.351 4.700 4.350 -0.000 0.000 0.259 79 T C 0.089 174.242 174.700 -0.912 0.000 0.987 79 T CA 0.451 62.181 62.100 -0.616 0.000 1.096 79 T CB -0.346 68.336 68.868 -0.310 0.000 1.131 79 T HN 0.687 nan 8.240 nan 0.000 0.445 80 S N -0.717 114.374 115.700 -1.015 0.000 2.611 80 S HA 0.677 5.146 4.470 -0.000 0.000 0.268 80 S C 0.316 174.745 174.600 -0.285 0.000 1.156 80 S CA -0.040 57.777 58.200 -0.638 0.000 0.817 80 S CB 1.159 64.198 63.200 -0.267 0.000 1.122 80 S HN 1.790 nan 8.310 nan 0.000 0.466 81 G N 0.671 109.462 108.800 -0.015 0.000 2.499 81 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.232 81 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.232 81 G C -0.663 174.321 174.900 0.140 0.000 1.251 81 G CA -0.246 44.864 45.100 0.016 0.000 0.917 81 G HN 1.151 nan 8.290 nan 0.000 0.580 82 F N 2.226 122.330 119.950 0.258 0.000 2.459 82 F HA 0.509 5.036 4.527 -0.000 0.000 0.346 82 F C 1.831 177.826 175.800 0.326 0.000 1.128 82 F CA 0.044 58.202 58.000 0.264 0.000 1.268 82 F CB 0.564 39.672 39.000 0.181 0.000 1.161 82 F HN 0.462 nan 8.300 nan 0.000 0.583 83 R N 2.021 122.776 120.500 0.425 0.000 2.698 83 R HA -0.015 4.325 4.340 -0.000 0.000 0.266 83 R C 0.259 176.740 176.300 0.302 0.000 1.026 83 R CA -0.215 56.036 56.100 0.252 0.000 1.102 83 R CB 0.081 30.480 30.300 0.165 0.000 0.978 83 R HN 0.708 nan 8.270 nan 0.000 0.436 84 N N -0.310 118.526 118.700 0.227 0.000 2.443 84 N HA 0.000 4.740 4.740 -0.000 0.000 0.294 84 N C 0.222 175.699 175.510 -0.054 0.000 1.289 84 N CA -0.361 52.764 53.050 0.127 0.000 0.966 84 N CB 0.290 38.839 38.487 0.103 0.000 1.122 84 N HN 0.456 nan 8.380 nan 0.000 0.569 85 S N -3.152 112.416 115.700 -0.220 0.000 2.568 85 S HA 0.213 4.683 4.470 -0.000 0.000 0.232 85 S C -0.800 173.545 174.600 -0.424 0.000 0.975 85 S CA -0.657 57.115 58.200 -0.714 0.000 0.949 85 S CB -0.514 62.160 63.200 -0.876 0.000 0.829 85 S HN 0.452 nan 8.310 nan 0.000 0.479 86 D N 2.761 123.053 120.400 -0.179 0.000 2.225 86 D HA 0.495 5.134 4.640 -0.000 0.000 0.248 86 D C 0.083 176.361 176.300 -0.037 0.000 1.096 86 D CA -0.068 53.914 54.000 -0.029 0.000 0.863 86 D CB 0.796 41.594 40.800 -0.003 0.000 1.156 86 D HN 0.179 nan 8.370 nan 0.000 0.450 87 R N 1.691 122.237 120.500 0.075 0.000 2.651 87 R HA 0.505 4.845 4.340 -0.000 0.000 0.278 87 R C -0.740 175.756 176.300 0.327 0.000 1.010 87 R CA -0.809 55.358 56.100 0.112 0.000 0.896 87 R CB 2.236 32.548 30.300 0.020 0.000 1.211 87 R HN 0.450 nan 8.270 nan 0.000 0.456 88 I N 2.952 123.707 120.570 0.308 0.000 2.359 88 I HA 0.296 4.466 4.170 -0.000 0.000 0.294 88 I C -0.837 175.490 176.117 0.350 0.000 0.987 88 I CA -0.872 60.668 61.300 0.401 0.000 1.225 88 I CB 0.887 39.102 38.000 0.357 0.000 1.366 88 I HN 0.264 nan 8.210 nan 0.000 0.466 89 L N 8.849 130.277 121.223 0.341 0.000 2.313 89 L HA 0.438 4.778 4.340 -0.000 0.000 0.283 89 L C -1.075 176.104 176.870 0.515 0.000 1.013 89 L CA -0.603 54.378 54.840 0.235 0.000 0.816 89 L CB 1.178 43.160 42.059 -0.129 0.000 1.236 89 L HN 0.573 nan 8.230 nan 0.000 0.419 90 Y N 0.760 121.301 120.300 0.402 0.000 2.442 90 Y HA 0.685 5.235 4.550 -0.000 0.000 0.344 90 Y C 0.011 175.921 175.900 0.017 0.000 0.976 90 Y CA -1.287 56.997 58.100 0.307 0.000 1.040 90 Y CB 1.120 39.735 38.460 0.259 0.000 1.228 90 Y HN 0.555 nan 8.280 nan 0.000 0.451 91 S N 0.573 116.033 115.700 -0.401 0.000 2.669 91 S HA 0.268 4.738 4.470 -0.000 0.000 0.270 91 S C 0.918 175.025 174.600 -0.820 0.000 1.225 91 S CA -0.181 57.452 58.200 -0.945 0.000 0.991 91 S CB 1.227 63.599 63.200 -1.380 0.000 0.987 91 S HN 0.981 nan 8.310 nan 0.000 0.552 92 S N 0.173 115.400 115.700 -0.787 0.000 2.419 92 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 92 S C 0.842 174.907 174.600 -0.891 0.000 1.016 92 S CA 1.041 58.793 58.200 -0.746 0.000 0.974 92 S CB -0.761 62.168 63.200 -0.451 0.000 0.786 92 S HN 0.903 nan 8.310 nan 0.000 0.492 93 D N -0.754 119.216 120.400 -0.718 0.000 2.463 93 D HA 0.050 4.689 4.640 -0.000 0.000 0.224 93 D C -0.418 175.713 176.300 -0.282 0.000 1.174 93 D CA -0.761 52.972 54.000 -0.445 0.000 0.829 93 D CB -1.362 39.292 40.800 -0.244 0.000 0.993 93 D HN 0.603 nan 8.370 nan 0.000 0.497 94 W N 0.432 121.716 121.300 -0.028 0.000 5.121 94 W HA -0.238 4.422 4.660 -0.000 0.000 0.372 94 W C -0.486 176.074 176.519 0.068 0.000 1.394 94 W CA -0.372 57.002 57.345 0.048 0.000 0.885 94 W CB -2.482 27.016 29.460 0.064 0.000 2.520 94 W HN 0.060 nan 8.180 nan 0.000 1.455 95 L N 2.008 123.292 121.223 0.101 0.000 2.349 95 L HA 0.477 4.817 4.340 -0.000 0.000 0.275 95 L C 0.940 178.057 176.870 0.412 0.000 1.115 95 L CA -0.803 54.181 54.840 0.241 0.000 0.820 95 L CB 0.334 42.559 42.059 0.276 0.000 1.135 95 L HN -0.090 nan 8.230 nan 0.000 0.445 96 I N 2.651 123.471 120.570 0.416 0.000 2.436 96 I HA 0.401 4.570 4.170 -0.000 0.000 0.289 96 I C -0.736 175.567 176.117 0.310 0.000 1.010 96 I CA -0.464 61.094 61.300 0.431 0.000 1.098 96 I CB 1.408 39.578 38.000 0.284 0.000 1.266 96 I HN 0.448 nan 8.210 nan 0.000 0.434 97 Y N 4.532 124.982 120.300 0.250 0.000 2.602 97 Y HA 0.587 5.137 4.550 -0.000 0.000 0.342 97 Y C 0.048 176.049 175.900 0.169 0.000 1.029 97 Y CA -0.954 57.236 58.100 0.151 0.000 1.080 97 Y CB 2.201 40.678 38.460 0.028 0.000 1.284 97 Y HN 0.513 nan 8.280 nan 0.000 0.485 98 K N -0.889 119.659 120.400 0.247 0.000 2.482 98 K HA 0.840 5.160 4.320 -0.000 0.000 0.257 98 K C -1.375 175.303 176.600 0.132 0.000 0.969 98 K CA -0.906 55.467 56.287 0.143 0.000 0.842 98 K CB 2.411 34.687 32.500 -0.373 0.000 1.359 98 K HN 0.514 nan 8.250 nan 0.000 0.441 99 T N -0.068 114.524 114.554 0.062 0.000 2.912 99 T HA 0.390 4.740 4.350 -0.000 0.000 0.299 99 T C -0.406 174.234 174.700 -0.099 0.000 1.052 99 T CA -0.324 61.675 62.100 -0.168 0.000 0.996 99 T CB 1.457 70.022 68.868 -0.505 0.000 1.070 99 T HN 0.818 nan 8.240 nan 0.000 0.465 100 T N -0.186 114.273 114.554 -0.157 0.000 3.170 100 T HA 0.276 4.625 4.350 -0.000 0.000 0.288 100 T C -0.031 174.575 174.700 -0.157 0.000 0.992 100 T CA -0.083 61.965 62.100 -0.087 0.000 0.909 100 T CB -0.092 68.766 68.868 -0.015 0.000 1.133 100 T HN 0.617 nan 8.240 nan 0.000 0.530 101 D N 0.067 120.336 120.400 -0.219 0.000 2.908 101 D HA 0.100 4.740 4.640 -0.000 0.000 0.361 101 D C -0.083 176.148 176.300 -0.115 0.000 1.416 101 D CA -0.682 53.229 54.000 -0.149 0.000 0.796 101 D CB -1.144 39.597 40.800 -0.098 0.000 1.185 101 D HN 0.372 nan 8.370 nan 0.000 0.451 102 H N 0.890 119.785 119.070 -0.293 0.000 2.672 102 H HA -0.243 4.313 4.556 -0.000 0.000 0.325 102 H C -0.261 174.875 175.328 -0.320 0.000 1.158 102 H CA 1.124 56.926 56.048 -0.409 0.000 1.134 102 H CB -1.870 27.831 29.762 -0.102 0.000 1.553 102 H HN 0.423 nan 8.280 nan 0.000 0.419 103 Y N -2.911 117.309 120.300 -0.133 0.000 4.604 103 Y HA -0.369 4.181 4.550 -0.000 0.000 0.230 103 Y C 1.750 177.444 175.900 -0.343 0.000 1.066 103 Y CA 1.359 59.280 58.100 -0.299 0.000 1.990 103 Y CB -2.172 36.438 38.460 0.250 0.000 1.619 103 Y HN 0.523 nan 8.280 nan 0.000 0.649 104 Q N 0.113 119.785 119.800 -0.215 0.000 2.062 104 Q HA -0.007 4.333 4.340 -0.000 0.000 0.196 104 Q C 1.131 177.007 176.000 -0.206 0.000 0.967 104 Q CA 1.625 57.359 55.803 -0.115 0.000 0.832 104 Q CB 0.255 28.963 28.738 -0.049 0.000 0.899 104 Q HN 0.621 nan 8.270 nan 0.000 0.442 105 T N -2.162 112.166 114.554 -0.377 0.000 2.900 105 T HA 0.639 4.989 4.350 -0.000 0.000 0.295 105 T C -0.838 173.530 174.700 -0.552 0.000 1.044 105 T CA -0.805 61.118 62.100 -0.295 0.000 0.995 105 T CB 1.313 70.105 68.868 -0.128 0.000 1.072 105 T HN -0.055 nan 8.240 nan 0.000 0.473 106 F N 0.134 120.096 119.950 0.021 0.000 2.577 106 F HA 0.733 5.259 4.527 -0.000 0.000 0.318 106 F C 0.398 176.260 175.800 0.103 0.000 1.065 106 F CA -0.699 57.334 58.000 0.054 0.000 0.929 106 F CB 2.906 41.936 39.000 0.050 0.000 1.237 106 F HN 0.674 nan 8.300 nan 0.000 0.468 107 T N 1.106 115.826 114.554 0.277 0.000 2.893 107 T HA 0.277 4.627 4.350 -0.000 0.000 0.293 107 T C -0.991 173.631 174.700 -0.131 0.000 1.027 107 T CA -1.012 61.138 62.100 0.083 0.000 0.988 107 T CB 1.909 70.745 68.868 -0.052 0.000 1.043 107 T HN 0.494 nan 8.240 nan 0.000 0.461 108 K N 3.093 123.244 120.400 -0.416 0.000 2.297 108 K HA 0.349 4.669 4.320 -0.000 0.000 0.286 108 K C 0.774 177.145 176.600 -0.382 0.000 1.053 108 K CA -0.342 55.410 56.287 -0.890 0.000 0.940 108 K CB 0.278 32.261 32.500 -0.863 0.000 1.019 108 K HN 0.743 nan 8.250 nan 0.000 0.475 109 I N 0.323 120.722 120.570 -0.286 0.000 4.187 109 I HA 0.272 4.442 4.170 -0.000 0.000 0.326 109 I C 0.086 176.165 176.117 -0.062 0.000 1.302 109 I CA -0.552 60.671 61.300 -0.128 0.000 1.196 109 I CB 0.381 38.327 38.000 -0.090 0.000 1.095 109 I HN 0.329 nan 8.210 nan 0.000 0.411 110 R N 0.000 120.468 120.500 -0.053 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.106 56.100 0.009 0.000 0.921 110 R CB 0.000 30.341 30.300 0.068 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535