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 1bsd_1_C DATA FIRST_RESID 4 DATA SEQUENCE INTFDGVADY LQTYHKLPDN YITKSEAQAL GWVASKGNLA DVAPGKSIGG DATA SEQUENCE DIFSNREGKL PGKSGRTWRE ADINYTSGFR NSDRILYSSD WLVYKTTDHY DATA SEQUENCE QTFTKIR 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.081 176.117 -0.060 0.000 1.063 4 I CA 0.000 61.254 61.300 -0.078 0.000 1.566 4 I CB 0.000 37.932 38.000 -0.113 0.000 1.214 5 N N 1.237 119.905 118.700 -0.053 0.000 2.305 5 N HA 0.076 4.816 4.740 -0.000 0.000 0.248 5 N C -0.054 175.413 175.510 -0.071 0.000 1.290 5 N CA -0.191 52.835 53.050 -0.041 0.000 0.873 5 N CB 0.538 38.956 38.487 -0.116 0.000 1.261 5 N HN 0.475 nan 8.380 nan 0.000 0.504 6 T N -3.202 111.322 114.554 -0.050 0.000 2.934 6 T HA 0.453 4.802 4.350 -0.000 0.000 0.283 6 T C 0.938 175.613 174.700 -0.042 0.000 1.005 6 T CA -0.585 61.474 62.100 -0.068 0.000 1.041 6 T CB 0.638 69.516 68.868 0.018 0.000 1.042 6 T HN -0.131 nan 8.240 nan 0.000 0.505 7 F N 0.555 120.537 119.950 0.053 0.000 2.069 7 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 7 F C 2.541 178.373 175.800 0.053 0.000 1.113 7 F CA 1.584 59.615 58.000 0.052 0.000 1.214 7 F CB -0.539 38.485 39.000 0.040 0.000 0.978 7 F HN 0.653 nan 8.300 nan 0.000 0.474 8 D N -0.249 120.300 120.400 0.248 0.000 2.097 8 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 8 D C 2.493 178.870 176.300 0.128 0.000 0.989 8 D CA 1.567 55.660 54.000 0.154 0.000 0.827 8 D CB -0.692 40.178 40.800 0.118 0.000 0.966 8 D HN 0.352 nan 8.370 nan 0.000 0.456 9 G N 0.832 109.698 108.800 0.111 0.000 2.440 9 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 9 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 9 G C 1.875 176.851 174.900 0.127 0.000 1.154 9 G CA 0.846 46.008 45.100 0.104 0.000 0.767 9 G HN 0.219 nan 8.290 nan 0.000 0.552 10 V N 1.383 121.360 119.914 0.106 0.000 2.323 10 V HA -0.017 4.103 4.120 -0.000 0.000 0.244 10 V C 3.295 179.464 176.094 0.126 0.000 1.041 10 V CA 1.770 64.124 62.300 0.090 0.000 1.025 10 V CB -0.893 30.949 31.823 0.032 0.000 0.656 10 V HN 0.472 nan 8.190 nan 0.000 0.451 11 A N 0.271 123.177 122.820 0.143 0.000 1.873 11 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 11 A C 2.022 179.683 177.584 0.128 0.000 1.193 11 A CA 2.296 54.422 52.037 0.148 0.000 0.629 11 A CB -0.845 18.248 19.000 0.156 0.000 0.826 11 A HN 0.521 nan 8.150 nan 0.000 0.447 12 D N -1.946 118.526 120.400 0.120 0.000 2.158 12 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 12 D C 1.670 178.031 176.300 0.103 0.000 0.995 12 D CA 1.566 55.619 54.000 0.087 0.000 0.846 12 D CB -0.374 40.474 40.800 0.081 0.000 0.941 12 D HN 0.637 nan 8.370 nan 0.000 0.456 13 Y N 0.994 121.338 120.300 0.073 0.000 2.200 13 Y HA -0.110 4.440 4.550 -0.000 0.000 0.290 13 Y C 2.335 178.293 175.900 0.096 0.000 1.137 13 Y CA 1.087 59.288 58.100 0.167 0.000 1.163 13 Y CB -0.235 38.279 38.460 0.091 0.000 0.988 13 Y HN -0.097 nan 8.280 nan 0.000 0.518 14 L N -0.311 121.034 121.223 0.203 0.000 2.079 14 L HA -0.287 4.053 4.340 -0.000 0.000 0.210 14 L C 2.304 179.044 176.870 -0.218 0.000 1.081 14 L CA 1.753 56.634 54.840 0.069 0.000 0.752 14 L CB -0.454 41.686 42.059 0.135 0.000 0.896 14 L HN 0.312 nan 8.230 nan 0.000 0.433 15 Q N -1.438 118.272 119.800 -0.150 0.000 2.302 15 Q HA -0.067 4.272 4.340 -0.000 0.000 0.202 15 Q C 2.140 177.848 176.000 -0.486 0.000 0.936 15 Q CA 1.383 57.024 55.803 -0.270 0.000 0.886 15 Q CB 0.203 28.914 28.738 -0.045 0.000 0.986 15 Q HN 0.478 nan 8.270 nan 0.000 0.487 16 T N -0.103 114.176 114.554 -0.459 0.000 2.737 16 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 16 T C 1.087 175.173 174.700 -1.023 0.000 1.038 16 T CA 1.266 62.941 62.100 -0.708 0.000 1.144 16 T CB -0.237 68.107 68.868 -0.874 0.000 0.866 16 T HN 0.305 nan 8.240 nan 0.000 0.434 17 Y N -0.121 119.711 120.300 -0.781 0.000 2.478 17 Y HA 0.254 4.804 4.550 -0.000 0.000 0.261 17 Y C 0.825 176.353 175.900 -0.619 0.000 1.127 17 Y CA -0.388 57.276 58.100 -0.725 0.000 1.288 17 Y CB -0.427 37.528 38.460 -0.843 0.000 1.084 17 Y HN 0.422 nan 8.280 nan 0.000 0.530 18 H N 0.017 118.807 119.070 -0.467 0.000 2.899 18 H HA -0.201 4.355 4.556 -0.000 0.000 0.282 18 H C -0.089 175.255 175.328 0.028 0.000 1.198 18 H CA 0.773 56.340 56.048 -0.802 0.000 1.140 18 H CB -1.565 27.849 29.762 -0.579 0.000 1.317 18 H HN 0.427 nan 8.280 nan 0.000 0.375 19 K N -0.497 120.018 120.400 0.191 0.000 2.579 19 K HA 0.557 4.877 4.320 -0.000 0.000 0.284 19 K C -1.079 175.702 176.600 0.302 0.000 0.990 19 K CA -1.081 55.391 56.287 0.308 0.000 0.880 19 K CB 1.788 34.448 32.500 0.266 0.000 1.488 19 K HN 0.011 nan 8.250 nan 0.000 0.425 20 L N 1.597 122.896 121.223 0.126 0.000 2.436 20 L HA 0.365 4.705 4.340 -0.000 0.000 0.265 20 L C -2.007 174.814 176.870 -0.081 0.000 1.168 20 L CA -1.932 52.863 54.840 -0.074 0.000 0.815 20 L CB 0.680 42.606 42.059 -0.222 0.000 1.109 20 L HN 0.580 nan 8.230 nan 0.000 0.462 21 P HA 0.138 nan 4.420 nan 0.000 0.274 21 P C 0.274 177.511 177.300 -0.105 0.000 1.246 21 P CA -0.052 62.692 63.100 -0.594 0.000 0.795 21 P CB 0.321 31.502 31.700 -0.865 0.000 1.006 22 D N 1.058 121.377 120.400 -0.135 0.000 2.203 22 D HA -0.230 4.410 4.640 -0.000 0.000 0.199 22 D C 1.088 177.343 176.300 -0.074 0.000 0.997 22 D CA 1.694 55.652 54.000 -0.069 0.000 0.863 22 D CB -1.070 39.678 40.800 -0.086 0.000 0.928 22 D HN 0.598 nan 8.370 nan 0.000 0.458 23 N N -1.024 117.589 118.700 -0.145 0.000 2.575 23 N HA 0.011 4.751 4.740 -0.000 0.000 0.192 23 N C -0.594 174.700 175.510 -0.360 0.000 1.200 23 N CA 0.133 53.032 53.050 -0.251 0.000 0.897 23 N CB -0.234 38.049 38.487 -0.339 0.000 0.990 23 N HN 0.524 nan 8.380 nan 0.000 0.449 24 Y N 1.125 121.367 120.300 -0.097 0.000 2.419 24 Y HA 0.577 5.127 4.550 -0.000 0.000 0.328 24 Y C 0.704 176.567 175.900 -0.062 0.000 1.162 24 Y CA -1.077 56.975 58.100 -0.081 0.000 1.174 24 Y CB 1.475 39.898 38.460 -0.062 0.000 1.228 24 Y HN -0.035 nan 8.280 nan 0.000 0.473 25 I N -1.478 119.150 120.570 0.097 0.000 2.913 25 I HA 0.586 4.756 4.170 -0.000 0.000 0.302 25 I C -0.522 175.617 176.117 0.036 0.000 1.246 25 I CA -1.135 60.191 61.300 0.043 0.000 1.010 25 I CB 2.267 40.258 38.000 -0.014 0.000 1.259 25 I HN 0.574 nan 8.210 nan 0.000 0.434 26 T N 0.386 114.969 114.554 0.049 0.000 2.868 26 T HA 0.310 4.660 4.350 -0.000 0.000 0.292 26 T C 0.815 175.538 174.700 0.039 0.000 1.028 26 T CA -0.430 61.703 62.100 0.055 0.000 1.059 26 T CB 1.516 70.427 68.868 0.073 0.000 0.991 26 T HN 0.829 nan 8.240 nan 0.000 0.531 27 K N 0.685 121.126 120.400 0.068 0.000 2.059 27 K HA -0.180 4.139 4.320 -0.000 0.000 0.212 27 K C 2.740 179.467 176.600 0.212 0.000 1.050 27 K CA 1.993 58.374 56.287 0.156 0.000 0.927 27 K CB -0.441 32.191 32.500 0.221 0.000 0.714 27 K HN 0.817 nan 8.250 nan 0.000 0.447 28 S N 0.637 116.423 115.700 0.144 0.000 2.406 28 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 28 S C 1.753 176.419 174.600 0.109 0.000 1.020 28 S CA 0.955 59.229 58.200 0.124 0.000 0.965 28 S CB -0.141 63.112 63.200 0.088 0.000 0.798 28 S HN 0.291 nan 8.310 nan 0.000 0.488 29 E N 1.685 121.937 120.200 0.087 0.000 2.072 29 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 29 E C 2.446 179.096 176.600 0.083 0.000 0.985 29 E CA 1.017 57.458 56.400 0.068 0.000 0.801 29 E CB -0.403 29.326 29.700 0.047 0.000 0.750 29 E HN 0.728 nan 8.360 nan 0.000 0.452 30 A N 1.229 124.107 122.820 0.096 0.000 1.930 30 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 30 A C 2.039 179.804 177.584 0.303 0.000 1.175 30 A CA 1.278 53.398 52.037 0.139 0.000 0.627 30 A CB -0.349 18.629 19.000 -0.036 0.000 0.815 30 A HN 0.163 nan 8.150 nan 0.000 0.443 31 Q N -0.640 119.345 119.800 0.308 0.000 2.079 31 Q HA -0.051 4.288 4.340 -0.000 0.000 0.200 31 Q C 2.369 178.447 176.000 0.129 0.000 0.974 31 Q CA 1.248 57.184 55.803 0.222 0.000 0.840 31 Q CB -0.390 28.446 28.738 0.163 0.000 0.898 31 Q HN 0.672 nan 8.270 nan 0.000 0.430 32 A N 0.736 123.620 122.820 0.107 0.000 2.024 32 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 32 A C 1.877 179.501 177.584 0.067 0.000 1.164 32 A CA 1.087 53.167 52.037 0.071 0.000 0.643 32 A CB -0.477 18.559 19.000 0.060 0.000 0.806 32 A HN 0.310 nan 8.150 nan 0.000 0.451 33 L N -1.846 119.429 121.223 0.087 0.000 2.558 33 L HA 0.199 4.539 4.340 -0.000 0.000 0.225 33 L C 1.653 178.575 176.870 0.085 0.000 1.128 33 L CA 0.596 55.483 54.840 0.078 0.000 0.868 33 L CB -0.006 42.100 42.059 0.078 0.000 1.006 33 L HN 0.588 nan 8.230 nan 0.000 0.454 34 G N -1.352 107.507 108.800 0.098 0.000 2.168 34 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.197 34 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.197 34 G C -0.172 174.798 174.900 0.116 0.000 0.997 34 G CA -0.394 44.752 45.100 0.077 0.000 0.658 34 G HN 0.266 nan 8.290 nan 0.000 0.513 35 W N 2.006 123.300 121.300 -0.009 0.000 2.322 35 W HA 0.488 5.148 4.660 -0.000 0.000 0.328 35 W C -0.083 176.429 176.519 -0.012 0.000 1.395 35 W CA -0.234 57.101 57.345 -0.017 0.000 1.267 35 W CB 0.730 30.177 29.460 -0.021 0.000 1.259 35 W HN 0.325 nan 8.180 nan 0.000 0.560 36 V N 9.335 128.876 119.914 -0.623 0.000 2.326 36 V HA 0.334 4.454 4.120 -0.000 0.000 0.281 36 V C 1.087 176.636 176.094 -0.907 0.000 1.015 36 V CA -0.200 61.723 62.300 -0.627 0.000 0.823 36 V CB 0.269 31.932 31.823 -0.267 0.000 1.009 36 V HN 0.862 nan 8.190 nan 0.000 0.436 37 A N 3.467 125.558 122.820 -1.215 0.000 1.917 37 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 37 A C 2.291 179.803 177.584 -0.119 0.000 1.182 37 A CA 2.505 54.156 52.037 -0.643 0.000 0.633 37 A CB -0.419 18.284 19.000 -0.494 0.000 0.819 37 A HN 0.693 nan 8.150 nan 0.000 0.448 38 S N -1.014 114.636 115.700 -0.083 0.000 2.469 38 S HA -0.020 4.450 4.470 -0.000 0.000 0.238 38 S C 1.963 176.671 174.600 0.180 0.000 0.998 38 S CA 1.710 59.978 58.200 0.113 0.000 0.957 38 S CB -0.213 63.005 63.200 0.030 0.000 0.764 38 S HN 0.848 nan 8.310 nan 0.000 0.514 39 K N 0.184 120.563 120.400 -0.034 0.000 2.358 39 K HA 0.499 4.819 4.320 -0.000 0.000 0.200 39 K C 1.037 177.408 176.600 -0.382 0.000 1.030 39 K CA 0.557 56.789 56.287 -0.091 0.000 1.097 39 K CB -0.760 31.694 32.500 -0.078 0.000 0.862 39 K HN 0.487 nan 8.250 nan 0.000 0.534 40 G N 2.685 111.030 108.800 -0.758 0.000 2.390 40 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.299 40 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.299 40 G C 0.523 175.280 174.900 -0.238 0.000 1.002 40 G CA 0.584 45.149 45.100 -0.892 0.000 0.979 40 G HN 0.858 nan 8.290 nan 0.000 0.513 41 N N -0.448 118.244 118.700 -0.013 0.000 2.270 41 N HA 0.144 4.884 4.740 -0.000 0.000 0.198 41 N C 1.793 177.414 175.510 0.185 0.000 1.117 41 N CA 0.368 53.464 53.050 0.076 0.000 0.845 41 N CB -0.009 38.505 38.487 0.046 0.000 0.980 41 N HN 0.426 nan 8.380 nan 0.000 0.486 42 L N 0.855 122.233 121.223 0.258 0.000 2.089 42 L HA -0.119 4.221 4.340 -0.000 0.000 0.213 42 L C 2.253 179.162 176.870 0.065 0.000 1.079 42 L CA 1.851 56.741 54.840 0.084 0.000 0.758 42 L CB -0.883 41.028 42.059 -0.247 0.000 0.891 42 L HN 0.304 nan 8.230 nan 0.000 0.433 43 A N -1.007 121.873 122.820 0.101 0.000 1.898 43 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 43 A C 1.985 179.583 177.584 0.023 0.000 1.181 43 A CA 1.773 53.837 52.037 0.045 0.000 0.620 43 A CB -0.736 18.264 19.000 -0.000 0.000 0.819 43 A HN 0.541 nan 8.150 nan 0.000 0.442 44 D N -0.247 120.173 120.400 0.034 0.000 2.117 44 D HA -0.122 4.517 4.640 -0.000 0.000 0.197 44 D C 2.109 178.428 176.300 0.031 0.000 0.987 44 D CA 2.061 56.076 54.000 0.026 0.000 0.829 44 D CB -0.432 40.385 40.800 0.027 0.000 0.961 44 D HN 0.505 nan 8.370 nan 0.000 0.460 45 V N -2.263 117.682 119.914 0.052 0.000 3.174 45 V HA 0.492 4.612 4.120 -0.000 0.000 0.254 45 V C 0.855 176.967 176.094 0.031 0.000 1.120 45 V CA 0.723 63.054 62.300 0.052 0.000 1.114 45 V CB 0.006 31.886 31.823 0.094 0.000 0.756 45 V HN 0.093 nan 8.190 nan 0.000 0.467 46 A N 0.968 123.797 122.820 0.014 0.000 3.300 46 A HA 0.731 5.051 4.320 -0.000 0.000 0.300 46 A C -2.985 174.584 177.584 -0.025 0.000 1.099 46 A CA -1.127 50.901 52.037 -0.014 0.000 0.846 46 A CB 0.158 19.137 19.000 -0.034 0.000 1.255 46 A HN 0.366 nan 8.150 nan 0.000 0.519 47 P HA 0.313 nan 4.420 nan 0.000 0.265 47 P C 1.269 178.540 177.300 -0.049 0.000 1.193 47 P CA 2.101 65.183 63.100 -0.030 0.000 0.765 47 P CB 0.871 32.555 31.700 -0.027 0.000 0.823 48 G N 1.271 110.035 108.800 -0.060 0.000 2.205 48 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.261 48 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.261 48 G C 0.079 174.909 174.900 -0.117 0.000 0.980 48 G CA -0.011 45.036 45.100 -0.087 0.000 0.632 48 G HN 0.538 nan 8.290 nan 0.000 0.533 49 K N 0.641 120.980 120.400 -0.102 0.000 2.123 49 K HA 0.747 5.067 4.320 -0.000 0.000 0.248 49 K C -0.293 176.228 176.600 -0.132 0.000 0.969 49 K CA -0.345 55.842 56.287 -0.166 0.000 0.882 49 K CB 1.874 34.278 32.500 -0.160 0.000 1.080 49 K HN 0.198 nan 8.250 nan 0.000 0.441 50 S N 1.001 116.520 115.700 -0.303 0.000 2.568 50 S HA 0.493 4.963 4.470 -0.000 0.000 0.293 50 S C 0.071 174.502 174.600 -0.282 0.000 1.089 50 S CA -0.944 57.038 58.200 -0.363 0.000 0.945 50 S CB 1.172 64.128 63.200 -0.407 0.000 1.077 50 S HN 0.341 nan 8.310 nan 0.000 0.485 51 I N 2.190 122.587 120.570 -0.289 0.000 2.529 51 I HA 0.570 4.740 4.170 -0.000 0.000 0.284 51 I C 0.876 177.098 176.117 0.175 0.000 1.082 51 I CA 0.550 61.766 61.300 -0.140 0.000 1.406 51 I CB -0.015 37.825 38.000 -0.267 0.000 1.405 51 I HN 0.889 nan 8.210 nan 0.000 0.548 52 G N 2.467 111.393 108.800 0.210 0.000 2.556 52 G HA2 0.503 4.463 3.960 -0.000 0.000 0.294 52 G HA3 0.503 4.463 3.960 -0.000 0.000 0.294 52 G C -0.055 174.914 174.900 0.115 0.000 1.516 52 G CA 0.113 45.305 45.100 0.154 0.000 0.824 52 G HN 0.966 nan 8.290 nan 0.000 0.535 53 G N -0.137 108.742 108.800 0.132 0.000 2.179 53 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.220 53 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.220 53 G C -0.105 174.869 174.900 0.125 0.000 0.990 53 G CA 0.337 45.539 45.100 0.170 0.000 0.646 53 G HN 0.798 nan 8.290 nan 0.000 0.517 54 D N 0.827 121.298 120.400 0.119 0.000 2.341 54 D HA 0.370 5.010 4.640 -0.000 0.000 0.245 54 D C 1.182 177.536 176.300 0.091 0.000 1.106 54 D CA -0.234 53.825 54.000 0.099 0.000 0.905 54 D CB 1.024 41.891 40.800 0.111 0.000 1.202 54 D HN 0.086 nan 8.370 nan 0.000 0.426 55 I N 1.537 122.141 120.570 0.057 0.000 2.692 55 I HA -0.037 4.133 4.170 -0.000 0.000 0.284 55 I C 0.207 176.389 176.117 0.108 0.000 1.159 55 I CA 0.117 61.444 61.300 0.046 0.000 1.423 55 I CB 0.061 38.059 38.000 -0.002 0.000 1.380 55 I HN 0.227 nan 8.210 nan 0.000 0.580 56 F N 5.152 125.099 119.950 -0.006 0.000 2.402 56 F HA 0.253 4.779 4.527 -0.000 0.000 0.355 56 F C 1.227 177.023 175.800 -0.007 0.000 1.123 56 F CA -0.263 57.733 58.000 -0.005 0.000 1.021 56 F CB 1.328 40.348 39.000 0.034 0.000 1.160 56 F HN 0.483 nan 8.300 nan 0.000 0.451 57 S N 3.340 118.604 115.700 -0.726 0.000 2.383 57 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 57 S C 0.772 175.038 174.600 -0.556 0.000 1.026 57 S CA 1.255 59.144 58.200 -0.519 0.000 0.981 57 S CB -0.509 62.463 63.200 -0.381 0.000 0.818 57 S HN 0.830 nan 8.310 nan 0.000 0.472 58 N N 0.128 118.251 118.700 -0.961 0.000 2.758 58 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 58 N C 0.747 176.099 175.510 -0.264 0.000 1.076 58 N CA 0.984 53.779 53.050 -0.424 0.000 0.696 58 N CB -1.611 36.749 38.487 -0.212 0.000 0.979 58 N HN 0.467 nan 8.380 nan 0.000 0.550 59 R N -0.032 120.287 120.500 -0.302 0.000 2.075 59 R HA 0.079 4.419 4.340 -0.000 0.000 0.232 59 R C 2.238 178.474 176.300 -0.107 0.000 1.126 59 R CA 2.354 58.347 56.100 -0.179 0.000 0.963 59 R CB -1.647 28.545 30.300 -0.181 0.000 0.858 59 R HN 0.753 nan 8.270 nan 0.000 0.435 60 E N -0.092 120.058 120.200 -0.084 0.000 2.502 60 E HA 0.334 4.684 4.350 -0.000 0.000 0.194 60 E C 1.757 178.334 176.600 -0.038 0.000 1.062 60 E CA 0.787 57.170 56.400 -0.029 0.000 0.867 60 E CB -1.052 28.664 29.700 0.028 0.000 0.888 60 E HN 1.565 nan 8.360 nan 0.000 0.510 61 G N 0.674 109.429 108.800 -0.076 0.000 2.233 61 G HA2 -0.404 3.555 3.960 -0.000 0.000 0.270 61 G HA3 -0.404 3.555 3.960 -0.000 0.000 0.270 61 G C 1.209 176.049 174.900 -0.100 0.000 1.011 61 G CA 1.026 46.077 45.100 -0.081 0.000 0.762 61 G HN 0.574 nan 8.290 nan 0.000 0.511 62 K N -1.083 119.245 120.400 -0.120 0.000 2.211 62 K HA 0.202 4.522 4.320 -0.000 0.000 0.203 62 K C 1.201 177.581 176.600 -0.367 0.000 1.050 62 K CA 0.571 56.780 56.287 -0.129 0.000 0.945 62 K CB 0.107 32.636 32.500 0.048 0.000 0.732 62 K HN 0.476 nan 8.250 nan 0.000 0.451 63 L N 1.947 122.810 121.223 -0.600 0.000 2.334 63 L HA 0.297 4.637 4.340 -0.000 0.000 0.275 63 L C -2.285 174.352 176.870 -0.389 0.000 1.036 63 L CA -2.700 51.604 54.840 -0.893 0.000 0.807 63 L CB 0.978 41.970 42.059 -1.779 0.000 1.231 63 L HN -0.128 nan 8.230 nan 0.000 0.438 64 P HA 0.010 nan 4.420 nan 0.000 0.258 64 P C -0.127 177.319 177.300 0.243 0.000 1.187 64 P CA 0.067 63.207 63.100 0.066 0.000 0.767 64 P CB 0.301 32.083 31.700 0.138 0.000 0.770 65 G N 2.932 111.812 108.800 0.133 0.000 2.476 65 G HA2 0.546 4.506 3.960 -0.000 0.000 0.286 65 G HA3 0.546 4.506 3.960 -0.000 0.000 0.286 65 G C -0.783 174.155 174.900 0.063 0.000 1.177 65 G CA -0.375 44.804 45.100 0.132 0.000 0.870 65 G HN 0.549 nan 8.290 nan 0.000 0.528 66 K N -0.262 120.149 120.400 0.019 0.000 2.598 66 K HA 0.315 4.635 4.320 -0.000 0.000 0.271 66 K C -0.882 175.693 176.600 -0.042 0.000 0.947 66 K CA -0.614 55.662 56.287 -0.018 0.000 0.854 66 K CB 1.849 34.327 32.500 -0.037 0.000 1.401 66 K HN 0.524 nan 8.250 nan 0.000 0.415 67 S N 0.563 116.239 115.700 -0.039 0.000 2.533 67 S HA 0.372 4.842 4.470 -0.000 0.000 0.282 67 S C 0.837 175.395 174.600 -0.069 0.000 1.304 67 S CA 1.661 59.833 58.200 -0.047 0.000 1.063 67 S CB 0.341 63.520 63.200 -0.035 0.000 0.881 67 S HN 0.892 nan 8.310 nan 0.000 0.493 68 G N 3.570 112.322 108.800 -0.081 0.000 2.147 68 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 68 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 68 G C 0.000 174.806 174.900 -0.158 0.000 1.005 68 G CA 0.388 45.426 45.100 -0.102 0.000 0.713 68 G HN 0.755 nan 8.290 nan 0.000 0.515 69 R N 0.748 121.136 120.500 -0.187 0.000 2.338 69 R HA 0.609 4.949 4.340 -0.000 0.000 0.317 69 R C -0.002 176.086 176.300 -0.354 0.000 0.968 69 R CA 0.303 56.213 56.100 -0.316 0.000 0.849 69 R CB 0.908 31.000 30.300 -0.346 0.000 1.128 69 R HN 0.287 nan 8.270 nan 0.000 0.448 70 T N 0.507 114.797 114.554 -0.440 0.000 2.908 70 T HA 0.474 4.824 4.350 -0.000 0.000 0.290 70 T C -0.752 173.617 174.700 -0.551 0.000 1.034 70 T CA -0.741 61.150 62.100 -0.348 0.000 1.010 70 T CB 1.144 69.887 68.868 -0.208 0.000 1.068 70 T HN 0.525 nan 8.240 nan 0.000 0.481 71 W N 0.993 122.187 121.300 -0.176 0.000 2.469 71 W HA 0.686 5.346 4.660 -0.000 0.000 0.320 71 W C 0.678 177.070 176.519 -0.211 0.000 1.086 71 W CA -0.910 56.328 57.345 -0.179 0.000 1.211 71 W CB 1.414 30.876 29.460 0.003 0.000 1.298 71 W HN 0.445 nan 8.180 nan 0.000 0.525 72 R N 1.695 122.052 120.500 -0.238 0.000 2.807 72 R HA 0.418 4.758 4.340 -0.000 0.000 0.276 72 R C -0.466 175.736 176.300 -0.164 0.000 0.979 72 R CA -1.007 54.875 56.100 -0.364 0.000 0.928 72 R CB 2.316 32.160 30.300 -0.760 0.000 1.191 72 R HN 0.588 nan 8.270 nan 0.000 0.471 73 E N 0.805 121.070 120.200 0.109 0.000 2.281 73 E HA 0.817 5.167 4.350 -0.000 0.000 0.262 73 E C -1.440 175.306 176.600 0.244 0.000 0.933 73 E CA -1.311 55.214 56.400 0.208 0.000 0.809 73 E CB 2.120 31.955 29.700 0.226 0.000 1.242 73 E HN 0.517 nan 8.360 nan 0.000 0.418 74 A N 1.621 124.544 122.820 0.171 0.000 2.540 74 A HA 0.394 4.714 4.320 -0.000 0.000 0.297 74 A C -1.636 175.997 177.584 0.083 0.000 1.056 74 A CA -0.961 51.104 52.037 0.046 0.000 0.700 74 A CB 1.358 20.217 19.000 -0.235 0.000 1.280 74 A HN 0.598 nan 8.150 nan 0.000 0.398 75 D N 1.418 121.910 120.400 0.152 0.000 2.414 75 D HA 0.447 5.087 4.640 -0.000 0.000 0.242 75 D C 0.077 176.420 176.300 0.073 0.000 1.129 75 D CA 0.626 54.670 54.000 0.074 0.000 0.885 75 D CB 0.644 41.443 40.800 -0.002 0.000 1.198 75 D HN 0.341 nan 8.370 nan 0.000 0.437 76 I N 2.355 122.876 120.570 -0.082 0.000 2.569 76 I HA 0.185 4.355 4.170 -0.000 0.000 0.296 76 I C 0.399 176.403 176.117 -0.187 0.000 1.028 76 I CA -0.567 60.568 61.300 -0.274 0.000 1.082 76 I CB 1.700 39.153 38.000 -0.911 0.000 1.264 76 I HN 0.366 nan 8.210 nan 0.000 0.429 77 N N 2.556 121.152 118.700 -0.173 0.000 2.800 77 N HA -0.284 4.456 4.740 -0.000 0.000 0.250 77 N C -0.515 174.994 175.510 -0.002 0.000 1.078 77 N CA 0.810 53.807 53.050 -0.087 0.000 0.804 77 N CB -1.603 36.837 38.487 -0.079 0.000 1.135 77 N HN 0.651 nan 8.380 nan 0.000 0.565 78 Y N 1.197 121.432 120.300 -0.108 0.000 2.299 78 Y HA 0.432 4.982 4.550 -0.000 0.000 0.326 78 Y C 1.831 177.670 175.900 -0.102 0.000 1.164 78 Y CA 1.034 59.081 58.100 -0.088 0.000 1.234 78 Y CB 0.873 39.270 38.460 -0.104 0.000 1.219 78 Y HN 0.168 nan 8.280 nan 0.000 0.497 79 T N -0.710 113.332 114.554 -0.854 0.000 3.176 79 T HA 0.336 4.686 4.350 -0.000 0.000 0.259 79 T C 0.090 174.196 174.700 -0.990 0.000 0.978 79 T CA 0.460 62.148 62.100 -0.685 0.000 1.050 79 T CB -0.340 68.334 68.868 -0.323 0.000 1.136 79 T HN 0.670 nan 8.240 nan 0.000 0.465 80 S N -0.613 114.463 115.700 -1.040 0.000 2.636 80 S HA 0.682 5.152 4.470 -0.000 0.000 0.268 80 S C 0.344 174.790 174.600 -0.256 0.000 1.159 80 S CA -0.085 57.781 58.200 -0.555 0.000 0.815 80 S CB 1.087 64.138 63.200 -0.248 0.000 1.130 80 S HN 1.752 nan 8.310 nan 0.000 0.471 81 G N 0.313 109.107 108.800 -0.010 0.000 2.593 81 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.237 81 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.237 81 G C -0.567 174.432 174.900 0.164 0.000 1.312 81 G CA -0.214 44.913 45.100 0.046 0.000 0.896 81 G HN 1.125 nan 8.290 nan 0.000 0.574 82 F N 1.303 121.395 119.950 0.237 0.000 2.444 82 F HA 0.471 4.998 4.527 -0.000 0.000 0.331 82 F C 1.821 177.807 175.800 0.310 0.000 1.167 82 F CA 0.128 58.278 58.000 0.250 0.000 1.262 82 F CB 0.528 39.628 39.000 0.167 0.000 1.196 82 F HN 0.412 nan 8.300 nan 0.000 0.583 83 R N 1.830 122.601 120.500 0.452 0.000 2.491 83 R HA 0.082 4.422 4.340 -0.000 0.000 0.283 83 R C 0.086 176.564 176.300 0.297 0.000 1.072 83 R CA -0.510 55.766 56.100 0.293 0.000 1.048 83 R CB 0.319 30.740 30.300 0.201 0.000 0.983 83 R HN 0.697 nan 8.270 nan 0.000 0.450 84 N N -0.094 118.757 118.700 0.252 0.000 2.431 84 N HA -0.026 4.714 4.740 -0.000 0.000 0.289 84 N C 0.362 175.987 175.510 0.192 0.000 1.277 84 N CA -0.418 52.750 53.050 0.197 0.000 0.972 84 N CB 0.355 38.938 38.487 0.161 0.000 1.143 84 N HN 0.428 nan 8.380 nan 0.000 0.578 85 S N -3.015 112.783 115.700 0.162 0.000 2.557 85 S HA 0.171 4.641 4.470 -0.000 0.000 0.223 85 S C -0.793 173.815 174.600 0.014 0.000 0.969 85 S CA -0.611 57.691 58.200 0.169 0.000 0.927 85 S CB -0.527 62.788 63.200 0.191 0.000 0.806 85 S HN 0.513 nan 8.310 nan 0.000 0.489 86 D N 2.553 122.966 120.400 0.022 0.000 2.193 86 D HA 0.533 5.173 4.640 -0.000 0.000 0.244 86 D C 0.015 176.281 176.300 -0.056 0.000 1.064 86 D CA -0.292 53.733 54.000 0.041 0.000 0.845 86 D CB 1.032 41.878 40.800 0.077 0.000 1.148 86 D HN 0.174 nan 8.370 nan 0.000 0.464 87 R N 1.445 121.937 120.500 -0.014 0.000 2.668 87 R HA 0.551 4.891 4.340 -0.000 0.000 0.272 87 R C -0.758 175.666 176.300 0.207 0.000 1.019 87 R CA -0.786 55.302 56.100 -0.021 0.000 0.894 87 R CB 1.988 32.145 30.300 -0.240 0.000 1.228 87 R HN 0.446 nan 8.270 nan 0.000 0.460 88 I N 1.997 122.697 120.570 0.216 0.000 2.562 88 I HA 0.403 4.573 4.170 -0.000 0.000 0.301 88 I C -0.973 175.329 176.117 0.308 0.000 1.003 88 I CA -1.035 60.462 61.300 0.329 0.000 1.127 88 I CB 1.269 39.447 38.000 0.296 0.000 1.304 88 I HN 0.237 nan 8.210 nan 0.000 0.446 89 L N 8.007 129.448 121.223 0.364 0.000 2.376 89 L HA 0.440 4.780 4.340 -0.000 0.000 0.275 89 L C -1.240 176.001 176.870 0.618 0.000 0.987 89 L CA -0.638 54.409 54.840 0.345 0.000 0.828 89 L CB 1.361 43.453 42.059 0.055 0.000 1.249 89 L HN 0.558 nan 8.230 nan 0.000 0.409 90 Y N 1.080 121.628 120.300 0.413 0.000 2.499 90 Y HA 0.782 5.332 4.550 -0.000 0.000 0.347 90 Y C -0.019 175.929 175.900 0.080 0.000 0.987 90 Y CA -1.254 57.038 58.100 0.321 0.000 1.044 90 Y CB 1.487 40.094 38.460 0.244 0.000 1.245 90 Y HN 0.545 nan 8.280 nan 0.000 0.461 91 S N 0.374 115.865 115.700 -0.348 0.000 2.718 91 S HA 0.375 4.845 4.470 -0.000 0.000 0.300 91 S C 0.685 174.766 174.600 -0.865 0.000 1.117 91 S CA -0.187 57.412 58.200 -1.001 0.000 1.002 91 S CB 1.168 63.416 63.200 -1.586 0.000 1.092 91 S HN 0.932 nan 8.310 nan 0.000 0.542 92 S N 0.646 115.849 115.700 -0.828 0.000 2.400 92 S HA -0.163 4.307 4.470 -0.000 0.000 0.232 92 S C 1.015 175.101 174.600 -0.857 0.000 1.025 92 S CA 1.305 59.059 58.200 -0.744 0.000 0.993 92 S CB -0.851 62.059 63.200 -0.483 0.000 0.808 92 S HN 0.921 nan 8.310 nan 0.000 0.478 93 D N -0.767 119.240 120.400 -0.654 0.000 2.358 93 D HA 0.002 4.642 4.640 -0.000 0.000 0.224 93 D C -0.476 175.706 176.300 -0.197 0.000 1.123 93 D CA -0.571 53.200 54.000 -0.383 0.000 0.833 93 D CB -1.113 39.559 40.800 -0.213 0.000 0.946 93 D HN 0.626 nan 8.370 nan 0.000 0.505 94 W N 0.286 121.557 121.300 -0.048 0.000 4.949 94 W HA -0.216 4.444 4.660 -0.000 0.000 0.380 94 W C -0.470 176.110 176.519 0.102 0.000 1.446 94 W CA -0.367 57.014 57.345 0.059 0.000 0.869 94 W CB -2.388 27.109 29.460 0.063 0.000 2.591 94 W HN 0.048 nan 8.180 nan 0.000 1.398 95 L N 0.434 121.764 121.223 0.177 0.000 2.375 95 L HA 0.650 4.990 4.340 -0.000 0.000 0.271 95 L C 0.758 177.897 176.870 0.449 0.000 1.107 95 L CA -1.147 53.879 54.840 0.311 0.000 0.806 95 L CB 0.663 42.975 42.059 0.422 0.000 1.146 95 L HN -0.216 nan 8.230 nan 0.000 0.447 96 V N 2.075 122.193 119.914 0.340 0.000 2.531 96 V HA 0.446 4.566 4.120 -0.000 0.000 0.301 96 V C -0.947 175.227 176.094 0.132 0.000 1.034 96 V CA -0.700 61.818 62.300 0.364 0.000 0.865 96 V CB 1.530 33.530 31.823 0.296 0.000 0.995 96 V HN 0.432 nan 8.190 nan 0.000 0.424 97 Y N 2.929 123.376 120.300 0.246 0.000 2.630 97 Y HA 0.802 5.352 4.550 -0.000 0.000 0.337 97 Y C 0.128 176.122 175.900 0.156 0.000 1.051 97 Y CA -1.108 57.083 58.100 0.152 0.000 1.121 97 Y CB 2.209 40.707 38.460 0.064 0.000 1.299 97 Y HN 0.724 nan 8.280 nan 0.000 0.498 98 K N -0.946 119.608 120.400 0.256 0.000 2.508 98 K HA 0.754 5.074 4.320 -0.000 0.000 0.260 98 K C -1.412 175.201 176.600 0.021 0.000 0.949 98 K CA -0.798 55.549 56.287 0.099 0.000 0.834 98 K CB 2.269 34.583 32.500 -0.309 0.000 1.365 98 K HN 0.514 nan 8.250 nan 0.000 0.437 99 T N -0.070 114.450 114.554 -0.057 0.000 2.900 99 T HA 0.495 4.845 4.350 -0.000 0.000 0.295 99 T C -0.442 174.188 174.700 -0.117 0.000 1.044 99 T CA -0.175 61.767 62.100 -0.262 0.000 0.995 99 T CB 1.502 70.007 68.868 -0.604 0.000 1.072 99 T HN 0.873 nan 8.240 nan 0.000 0.473 100 T N -0.458 114.015 114.554 -0.135 0.000 3.262 100 T HA 0.261 4.611 4.350 -0.000 0.000 0.300 100 T C -0.110 174.563 174.700 -0.044 0.000 0.959 100 T CA -0.136 61.950 62.100 -0.024 0.000 0.936 100 T CB -0.080 68.799 68.868 0.018 0.000 1.169 100 T HN 0.607 nan 8.240 nan 0.000 0.532 101 D N -0.003 120.333 120.400 -0.107 0.000 2.720 101 D HA 0.133 4.773 4.640 -0.000 0.000 0.285 101 D C 0.245 176.569 176.300 0.039 0.000 1.359 101 D CA -0.601 53.378 54.000 -0.035 0.000 0.818 101 D CB -0.989 39.774 40.800 -0.062 0.000 1.108 101 D HN 0.446 nan 8.370 nan 0.000 0.474 102 H N 0.923 119.887 119.070 -0.176 0.000 2.904 102 H HA -0.238 4.318 4.556 -0.000 0.000 0.333 102 H C -0.522 174.802 175.328 -0.006 0.000 1.271 102 H CA 0.785 56.752 56.048 -0.134 0.000 1.183 102 H CB -1.423 28.374 29.762 0.059 0.000 1.519 102 H HN 0.372 nan 8.280 nan 0.000 0.441 103 Y N -2.009 118.159 120.300 -0.219 0.000 3.825 103 Y HA -0.365 4.185 4.550 -0.000 0.000 0.221 103 Y C 1.572 177.302 175.900 -0.282 0.000 1.195 103 Y CA 1.472 59.399 58.100 -0.290 0.000 1.699 103 Y CB -2.239 36.292 38.460 0.119 0.000 1.531 103 Y HN 0.562 nan 8.280 nan 0.000 0.640 104 Q N -0.151 119.534 119.800 -0.192 0.000 2.339 104 Q HA 0.119 4.459 4.340 -0.000 0.000 0.205 104 Q C 0.882 176.762 176.000 -0.201 0.000 0.925 104 Q CA 1.243 56.994 55.803 -0.087 0.000 0.898 104 Q CB 0.655 29.383 28.738 -0.018 0.000 1.013 104 Q HN 0.600 nan 8.270 nan 0.000 0.504 105 T N -1.884 112.395 114.554 -0.458 0.000 2.923 105 T HA 0.639 4.989 4.350 -0.000 0.000 0.311 105 T C -1.082 173.227 174.700 -0.652 0.000 1.183 105 T CA -0.781 61.111 62.100 -0.347 0.000 1.020 105 T CB 1.230 70.018 68.868 -0.133 0.000 1.165 105 T HN -0.024 nan 8.240 nan 0.000 0.482 106 F N 0.641 120.586 119.950 -0.008 0.000 2.540 106 F HA 0.705 5.232 4.527 -0.000 0.000 0.317 106 F C 0.337 176.211 175.800 0.123 0.000 1.104 106 F CA -0.667 57.351 58.000 0.029 0.000 0.913 106 F CB 2.881 41.849 39.000 -0.053 0.000 1.170 106 F HN 0.725 nan 8.300 nan 0.000 0.450 107 T N 1.213 115.954 114.554 0.312 0.000 2.893 107 T HA 0.331 4.680 4.350 -0.000 0.000 0.293 107 T C -0.780 173.923 174.700 0.004 0.000 1.027 107 T CA -1.103 61.095 62.100 0.163 0.000 0.988 107 T CB 2.043 70.904 68.868 -0.012 0.000 1.043 107 T HN 0.481 nan 8.240 nan 0.000 0.461 108 K N 2.058 122.312 120.400 -0.244 0.000 2.270 108 K HA 0.387 4.707 4.320 -0.000 0.000 0.276 108 K C 0.644 177.050 176.600 -0.324 0.000 1.023 108 K CA -0.297 55.554 56.287 -0.727 0.000 0.955 108 K CB 0.276 32.451 32.500 -0.542 0.000 0.975 108 K HN 0.746 nan 8.250 nan 0.000 0.471 109 I N -0.643 119.760 120.570 -0.277 0.000 4.624 109 I HA 0.318 4.488 4.170 -0.000 0.000 0.327 109 I C 0.086 176.166 176.117 -0.062 0.000 1.295 109 I CA -0.612 60.615 61.300 -0.122 0.000 1.267 109 I CB 0.503 38.457 38.000 -0.077 0.000 1.249 109 I HN 0.272 nan 8.210 nan 0.000 0.440 110 R N 0.000 120.457 120.500 -0.072 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.104 56.100 0.007 0.000 0.921 110 R CB 0.000 30.347 30.300 0.078 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535