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 1bsa_1_B DATA FIRST_RESID 4 DATA SEQUENCE INTFDGVADY LQTYHKLPDN YITKSEAQAL GWVASKGNLA DVAPGKSVGG DATA SEQUENCE DIFSNREGKL PGKSGRTWRE ADINYTSGFR NSDRILYSSD WLIYKTTDHY 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 0.000 176.096 176.117 -0.036 0.000 1.063 4 I CA 0.000 61.263 61.300 -0.061 0.000 1.566 4 I CB 0.000 37.952 38.000 -0.080 0.000 1.214 5 N N 2.577 121.257 118.700 -0.034 0.000 2.301 5 N HA 0.084 4.823 4.740 -0.000 0.000 0.247 5 N C -0.346 175.129 175.510 -0.058 0.000 1.347 5 N CA -0.244 52.793 53.050 -0.022 0.000 0.844 5 N CB 0.612 39.033 38.487 -0.111 0.000 1.332 5 N HN 0.541 nan 8.380 nan 0.000 0.494 6 T N -2.908 111.619 114.554 -0.044 0.000 2.934 6 T HA 0.455 4.805 4.350 -0.000 0.000 0.283 6 T C 0.984 175.658 174.700 -0.043 0.000 1.005 6 T CA -0.581 61.472 62.100 -0.078 0.000 1.041 6 T CB 0.688 69.558 68.868 0.004 0.000 1.042 6 T HN -0.144 nan 8.240 nan 0.000 0.505 7 F N 0.838 120.823 119.950 0.060 0.000 2.091 7 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 7 F C 2.330 178.165 175.800 0.059 0.000 1.103 7 F CA 1.673 59.710 58.000 0.062 0.000 1.228 7 F CB -0.562 38.468 39.000 0.049 0.000 0.984 7 F HN 0.594 nan 8.300 nan 0.000 0.477 8 D N -0.529 120.015 120.400 0.241 0.000 2.123 8 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 8 D C 2.530 178.902 176.300 0.120 0.000 0.976 8 D CA 1.388 55.479 54.000 0.152 0.000 0.831 8 D CB -0.929 39.937 40.800 0.110 0.000 0.974 8 D HN 0.318 nan 8.370 nan 0.000 0.469 9 G N 0.972 109.835 108.800 0.105 0.000 2.459 9 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.217 9 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.217 9 G C 1.866 176.845 174.900 0.131 0.000 1.183 9 G CA 0.978 46.140 45.100 0.102 0.000 0.776 9 G HN 0.231 nan 8.290 nan 0.000 0.552 10 V N 1.530 121.507 119.914 0.106 0.000 2.358 10 V HA -0.079 4.041 4.120 -0.000 0.000 0.246 10 V C 3.315 179.473 176.094 0.105 0.000 1.047 10 V CA 1.909 64.262 62.300 0.088 0.000 1.035 10 V CB -0.832 31.020 31.823 0.047 0.000 0.658 10 V HN 0.495 nan 8.190 nan 0.000 0.452 11 A N 0.051 122.948 122.820 0.128 0.000 1.877 11 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 11 A C 2.017 179.647 177.584 0.077 0.000 1.186 11 A CA 2.115 54.227 52.037 0.124 0.000 0.620 11 A CB -0.630 18.457 19.000 0.145 0.000 0.822 11 A HN 0.529 nan 8.150 nan 0.000 0.443 12 D N -1.775 118.669 120.400 0.074 0.000 2.097 12 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 12 D C 1.720 178.012 176.300 -0.013 0.000 0.989 12 D CA 1.444 55.455 54.000 0.018 0.000 0.827 12 D CB -0.485 40.336 40.800 0.036 0.000 0.966 12 D HN 0.555 nan 8.370 nan 0.000 0.456 13 Y N 1.265 121.551 120.300 -0.022 0.000 2.128 13 Y HA -0.158 4.392 4.550 -0.000 0.000 0.284 13 Y C 2.293 178.132 175.900 -0.101 0.000 1.154 13 Y CA 1.273 59.395 58.100 0.037 0.000 1.149 13 Y CB -0.395 38.113 38.460 0.080 0.000 0.976 13 Y HN -0.087 nan 8.280 nan 0.000 0.505 14 L N -0.307 120.952 121.223 0.060 0.000 2.046 14 L HA -0.269 4.071 4.340 -0.000 0.000 0.208 14 L C 2.470 179.017 176.870 -0.539 0.000 1.077 14 L CA 1.590 56.337 54.840 -0.154 0.000 0.747 14 L CB -0.568 41.457 42.059 -0.057 0.000 0.896 14 L HN 0.273 nan 8.230 nan 0.000 0.432 15 Q N -0.989 118.587 119.800 -0.374 0.000 2.224 15 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 15 Q C 2.019 177.541 176.000 -0.797 0.000 0.970 15 Q CA 1.805 57.324 55.803 -0.474 0.000 0.865 15 Q CB -0.076 28.569 28.738 -0.154 0.000 0.922 15 Q HN 0.554 nan 8.270 nan 0.000 0.445 16 T N -0.598 113.430 114.554 -0.876 0.000 2.866 16 T HA -0.037 4.312 4.350 -0.000 0.000 0.250 16 T C 1.061 174.847 174.700 -1.523 0.000 1.033 16 T CA 0.842 62.279 62.100 -1.104 0.000 1.145 16 T CB -0.163 68.013 68.868 -1.153 0.000 0.866 16 T HN 0.257 nan 8.240 nan 0.000 0.434 17 Y N 0.346 120.097 120.300 -0.915 0.000 2.478 17 Y HA 0.257 4.807 4.550 -0.000 0.000 0.261 17 Y C 0.541 176.057 175.900 -0.640 0.000 1.127 17 Y CA -0.710 56.964 58.100 -0.710 0.000 1.288 17 Y CB -0.642 37.419 38.460 -0.664 0.000 1.084 17 Y HN 0.409 nan 8.280 nan 0.000 0.530 18 H N -0.492 118.297 119.070 -0.468 0.000 2.791 18 H HA -0.157 4.399 4.556 -0.000 0.000 0.302 18 H C -0.190 175.160 175.328 0.036 0.000 1.198 18 H CA 0.465 56.163 56.048 -0.584 0.000 1.145 18 H CB -1.972 27.541 29.762 -0.416 0.000 1.385 18 H HN 0.205 nan 8.280 nan 0.000 0.409 19 K N -1.715 118.766 120.400 0.135 0.000 2.658 19 K HA 0.614 4.934 4.320 -0.000 0.000 0.293 19 K C -0.819 175.881 176.600 0.166 0.000 1.026 19 K CA -0.881 55.533 56.287 0.212 0.000 0.871 19 K CB 1.129 33.758 32.500 0.215 0.000 1.524 19 K HN 0.163 nan 8.250 nan 0.000 0.400 20 L N 1.796 123.055 121.223 0.060 0.000 2.418 20 L HA 0.509 4.849 4.340 -0.000 0.000 0.265 20 L C -1.852 174.957 176.870 -0.101 0.000 1.143 20 L CA -2.327 52.455 54.840 -0.097 0.000 0.809 20 L CB 1.168 43.107 42.059 -0.201 0.000 1.124 20 L HN 0.653 nan 8.230 nan 0.000 0.456 21 P HA 0.002 nan 4.420 nan 0.000 0.270 21 P C -0.345 176.892 177.300 -0.105 0.000 1.227 21 P CA -0.225 62.504 63.100 -0.619 0.000 0.788 21 P CB 0.491 31.749 31.700 -0.736 0.000 0.926 22 D N 0.067 120.400 120.400 -0.112 0.000 2.351 22 D HA -0.121 4.519 4.640 -0.000 0.000 0.216 22 D C 1.266 177.532 176.300 -0.057 0.000 0.968 22 D CA 0.858 54.834 54.000 -0.041 0.000 0.899 22 D CB -0.506 40.265 40.800 -0.047 0.000 0.907 22 D HN 0.495 nan 8.370 nan 0.000 0.514 23 N N -0.075 118.547 118.700 -0.129 0.000 2.461 23 N HA -0.152 4.587 4.740 -0.000 0.000 0.188 23 N C -0.263 175.041 175.510 -0.345 0.000 1.134 23 N CA -0.001 52.908 53.050 -0.235 0.000 0.878 23 N CB -0.208 38.097 38.487 -0.304 0.000 0.972 23 N HN 0.133 nan 8.380 nan 0.000 0.456 24 Y N 1.623 121.876 120.300 -0.078 0.000 2.323 24 Y HA 0.489 5.039 4.550 -0.000 0.000 0.331 24 Y C 0.741 176.614 175.900 -0.044 0.000 1.092 24 Y CA -0.985 57.079 58.100 -0.060 0.000 1.150 24 Y CB 1.225 39.660 38.460 -0.042 0.000 1.200 24 Y HN -0.001 nan 8.280 nan 0.000 0.472 25 I N -0.334 120.295 120.570 0.098 0.000 2.769 25 I HA 0.627 4.797 4.170 -0.000 0.000 0.298 25 I C -0.239 175.907 176.117 0.049 0.000 1.128 25 I CA -1.077 60.251 61.300 0.047 0.000 1.031 25 I CB 2.235 40.225 38.000 -0.016 0.000 1.235 25 I HN 0.558 nan 8.210 nan 0.000 0.423 26 T N 0.976 115.567 114.554 0.061 0.000 2.813 26 T HA 0.304 4.654 4.350 -0.000 0.000 0.297 26 T C 0.849 175.576 174.700 0.045 0.000 1.036 26 T CA -0.368 61.774 62.100 0.070 0.000 1.044 26 T CB 1.354 70.273 68.868 0.084 0.000 0.993 26 T HN 0.816 nan 8.240 nan 0.000 0.535 27 K N 0.650 121.097 120.400 0.078 0.000 2.074 27 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 27 K C 2.770 179.496 176.600 0.210 0.000 1.048 27 K CA 1.707 58.088 56.287 0.157 0.000 0.926 27 K CB -0.445 32.207 32.500 0.253 0.000 0.713 27 K HN 0.524 nan 8.250 nan 0.000 0.444 28 S N 0.980 116.768 115.700 0.147 0.000 2.368 28 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 28 S C 1.765 176.434 174.600 0.115 0.000 1.030 28 S CA 1.324 59.601 58.200 0.128 0.000 0.999 28 S CB -0.132 63.123 63.200 0.092 0.000 0.844 28 S HN 0.323 nan 8.310 nan 0.000 0.459 29 E N 0.957 121.210 120.200 0.088 0.000 2.150 29 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 29 E C 2.286 178.931 176.600 0.074 0.000 0.985 29 E CA 0.841 57.281 56.400 0.068 0.000 0.814 29 E CB -0.199 29.530 29.700 0.048 0.000 0.752 29 E HN 0.497 nan 8.360 nan 0.000 0.466 30 A N 1.172 124.037 122.820 0.074 0.000 1.877 30 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 30 A C 2.071 179.816 177.584 0.268 0.000 1.186 30 A CA 1.452 53.531 52.037 0.069 0.000 0.620 30 A CB -0.486 18.403 19.000 -0.184 0.000 0.822 30 A HN 0.153 nan 8.150 nan 0.000 0.443 31 Q N -0.795 119.215 119.800 0.350 0.000 2.112 31 Q HA -0.159 4.180 4.340 -0.000 0.000 0.206 31 Q C 2.267 178.366 176.000 0.163 0.000 0.987 31 Q CA 1.607 57.582 55.803 0.287 0.000 0.858 31 Q CB -0.380 28.488 28.738 0.216 0.000 0.905 31 Q HN 0.697 nan 8.270 nan 0.000 0.420 32 A N 0.020 122.916 122.820 0.126 0.000 2.121 32 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 32 A C 1.701 179.331 177.584 0.077 0.000 1.154 32 A CA 0.812 52.899 52.037 0.084 0.000 0.679 32 A CB -0.229 18.813 19.000 0.069 0.000 0.795 32 A HN 0.317 nan 8.150 nan 0.000 0.458 33 L N -1.850 119.431 121.223 0.098 0.000 2.592 33 L HA 0.238 4.578 4.340 -0.000 0.000 0.227 33 L C 1.573 178.505 176.870 0.103 0.000 1.127 33 L CA 0.595 55.486 54.840 0.086 0.000 0.884 33 L CB 0.078 42.180 42.059 0.072 0.000 1.065 33 L HN 0.550 nan 8.230 nan 0.000 0.457 34 G N -0.907 107.968 108.800 0.124 0.000 2.163 34 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.213 34 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.213 34 G C -0.245 174.754 174.900 0.164 0.000 0.991 34 G CA -0.345 44.820 45.100 0.109 0.000 0.653 34 G HN 0.287 nan 8.290 nan 0.000 0.518 35 W N 1.805 123.109 121.300 0.007 0.000 2.303 35 W HA 0.558 5.218 4.660 -0.000 0.000 0.318 35 W C -0.251 176.274 176.519 0.011 0.000 1.362 35 W CA -0.838 56.509 57.345 0.004 0.000 1.234 35 W CB 0.932 30.394 29.460 0.003 0.000 1.248 35 W HN 0.265 nan 8.180 nan 0.000 0.546 36 V N 9.470 129.140 119.914 -0.407 0.000 2.313 36 V HA 0.294 4.414 4.120 -0.000 0.000 0.278 36 V C 1.120 176.780 176.094 -0.724 0.000 1.017 36 V CA 0.047 62.051 62.300 -0.493 0.000 0.823 36 V CB 0.256 31.962 31.823 -0.194 0.000 1.010 36 V HN 0.876 nan 8.190 nan 0.000 0.443 37 A N 3.763 125.948 122.820 -1.057 0.000 1.940 37 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 37 A C 2.172 179.717 177.584 -0.065 0.000 1.176 37 A CA 2.289 53.927 52.037 -0.666 0.000 0.631 37 A CB -0.268 18.334 19.000 -0.663 0.000 0.814 37 A HN 0.720 nan 8.150 nan 0.000 0.446 38 S N -0.578 115.087 115.700 -0.059 0.000 2.507 38 S HA -0.036 4.434 4.470 -0.000 0.000 0.235 38 S C 1.551 176.290 174.600 0.231 0.000 0.988 38 S CA 1.307 59.590 58.200 0.138 0.000 0.944 38 S CB -0.033 63.191 63.200 0.039 0.000 0.762 38 S HN 0.654 nan 8.310 nan 0.000 0.526 39 K N 0.302 120.718 120.400 0.026 0.000 2.354 39 K HA 0.234 4.554 4.320 -0.000 0.000 0.194 39 K C 1.010 177.366 176.600 -0.407 0.000 1.045 39 K CA 0.364 56.596 56.287 -0.090 0.000 1.026 39 K CB 0.373 32.827 32.500 -0.078 0.000 0.866 39 K HN 0.308 nan 8.250 nan 0.000 0.530 40 G N 3.556 112.108 108.800 -0.413 0.000 2.314 40 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.292 40 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.292 40 G C -0.111 174.713 174.900 -0.127 0.000 1.059 40 G CA 0.615 45.411 45.100 -0.507 0.000 0.982 40 G HN 0.481 nan 8.290 nan 0.000 0.505 41 N N -0.488 118.268 118.700 0.094 0.000 2.328 41 N HA 0.229 4.969 4.740 -0.000 0.000 0.247 41 N C 1.558 177.212 175.510 0.239 0.000 1.165 41 N CA -0.006 53.120 53.050 0.127 0.000 0.873 41 N CB 0.275 38.803 38.487 0.068 0.000 1.125 41 N HN 0.391 nan 8.380 nan 0.000 0.513 42 L N 0.981 122.379 121.223 0.292 0.000 2.042 42 L HA 0.038 4.378 4.340 -0.000 0.000 0.210 42 L C 2.189 179.096 176.870 0.061 0.000 1.076 42 L CA 1.945 56.807 54.840 0.037 0.000 0.749 42 L CB -0.857 40.986 42.059 -0.359 0.000 0.893 42 L HN 0.305 nan 8.230 nan 0.000 0.432 43 A N -1.247 121.651 122.820 0.131 0.000 2.067 43 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 43 A C 1.934 179.537 177.584 0.031 0.000 1.158 43 A CA 1.720 53.798 52.037 0.069 0.000 0.661 43 A CB -0.619 18.395 19.000 0.023 0.000 0.801 43 A HN 0.587 nan 8.150 nan 0.000 0.452 44 D N -0.265 120.161 120.400 0.043 0.000 2.162 44 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 44 D C 2.249 178.570 176.300 0.035 0.000 0.964 44 D CA 1.766 55.783 54.000 0.029 0.000 0.847 44 D CB -0.274 40.544 40.800 0.030 0.000 0.988 44 D HN 0.463 nan 8.370 nan 0.000 0.480 45 V N -0.625 119.324 119.914 0.058 0.000 2.488 45 V HA 0.249 4.369 4.120 -0.000 0.000 0.246 45 V C 1.098 177.210 176.094 0.030 0.000 1.046 45 V CA 1.181 63.516 62.300 0.057 0.000 1.053 45 V CB -0.383 31.502 31.823 0.103 0.000 0.679 45 V HN 0.081 nan 8.190 nan 0.000 0.458 46 A N 2.082 124.910 122.820 0.013 0.000 3.030 46 A HA 0.704 5.024 4.320 -0.000 0.000 0.335 46 A C -2.693 174.877 177.584 -0.022 0.000 1.089 46 A CA -1.487 50.541 52.037 -0.015 0.000 0.807 46 A CB -0.078 18.898 19.000 -0.041 0.000 1.099 46 A HN 0.455 nan 8.150 nan 0.000 0.474 47 P HA 0.148 nan 4.420 nan 0.000 0.264 47 P C 1.149 178.423 177.300 -0.043 0.000 1.183 47 P CA 2.038 65.122 63.100 -0.026 0.000 0.763 47 P CB 0.685 32.370 31.700 -0.025 0.000 0.807 48 G N 0.986 109.754 108.800 -0.053 0.000 2.184 48 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.264 48 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.264 48 G C 0.199 175.036 174.900 -0.104 0.000 0.975 48 G CA 0.247 45.300 45.100 -0.078 0.000 0.642 48 G HN 0.542 nan 8.290 nan 0.000 0.536 49 K N 0.696 121.041 120.400 -0.092 0.000 2.098 49 K HA 0.800 5.120 4.320 -0.000 0.000 0.261 49 K C 0.124 176.631 176.600 -0.155 0.000 0.987 49 K CA -0.464 55.736 56.287 -0.146 0.000 0.916 49 K CB 1.504 33.929 32.500 -0.126 0.000 1.039 49 K HN 0.134 nan 8.250 nan 0.000 0.455 50 S N 0.032 115.555 115.700 -0.294 0.000 2.542 50 S HA 0.449 4.919 4.470 -0.000 0.000 0.293 50 S C -0.853 173.609 174.600 -0.231 0.000 1.089 50 S CA -0.820 57.189 58.200 -0.319 0.000 0.961 50 S CB 1.843 64.744 63.200 -0.499 0.000 1.062 50 S HN 0.208 nan 8.310 nan 0.000 0.483 51 V N 2.181 121.946 119.914 -0.249 0.000 2.583 51 V HA 0.740 4.860 4.120 -0.000 0.000 0.287 51 V C 0.726 176.914 176.094 0.157 0.000 1.051 51 V CA 0.416 62.631 62.300 -0.142 0.000 1.010 51 V CB 0.868 32.507 31.823 -0.307 0.000 0.988 51 V HN 1.060 nan 8.190 nan 0.000 0.478 52 G N 2.248 111.172 108.800 0.207 0.000 2.596 52 G HA2 0.587 4.546 3.960 -0.000 0.000 0.296 52 G HA3 0.587 4.546 3.960 -0.000 0.000 0.296 52 G C 0.146 175.134 174.900 0.146 0.000 1.513 52 G CA 0.290 45.510 45.100 0.199 0.000 0.851 52 G HN 1.314 nan 8.290 nan 0.000 0.548 53 G N 0.242 109.140 108.800 0.162 0.000 2.284 53 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.201 53 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.201 53 G C -0.069 174.909 174.900 0.129 0.000 0.998 53 G CA 0.267 45.478 45.100 0.184 0.000 0.651 53 G HN 0.799 nan 8.290 nan 0.000 0.489 54 D N 0.739 121.209 120.400 0.116 0.000 2.362 54 D HA 0.393 5.033 4.640 -0.000 0.000 0.242 54 D C 0.852 177.195 176.300 0.072 0.000 1.132 54 D CA -0.063 53.994 54.000 0.095 0.000 0.907 54 D CB 1.403 42.271 40.800 0.113 0.000 1.195 54 D HN 0.240 nan 8.370 nan 0.000 0.429 55 I N 1.219 121.822 120.570 0.054 0.000 2.648 55 I HA -0.072 4.097 4.170 -0.000 0.000 0.284 55 I C 0.246 176.426 176.117 0.104 0.000 1.153 55 I CA 0.201 61.527 61.300 0.044 0.000 1.426 55 I CB 0.210 38.218 38.000 0.013 0.000 1.381 55 I HN 0.187 nan 8.210 nan 0.000 0.571 56 F N 5.590 125.516 119.950 -0.040 0.000 2.404 56 F HA 0.285 4.812 4.527 -0.000 0.000 0.354 56 F C 1.244 177.011 175.800 -0.056 0.000 1.122 56 F CA -0.067 57.898 58.000 -0.059 0.000 1.080 56 F CB 1.390 40.351 39.000 -0.066 0.000 1.131 56 F HN 0.456 nan 8.300 nan 0.000 0.471 57 S N 3.431 118.719 115.700 -0.688 0.000 2.406 57 S HA -0.145 4.324 4.470 -0.000 0.000 0.228 57 S C 0.816 175.161 174.600 -0.425 0.000 1.020 57 S CA 1.205 59.126 58.200 -0.465 0.000 0.965 57 S CB -0.479 62.482 63.200 -0.399 0.000 0.798 57 S HN 0.837 nan 8.310 nan 0.000 0.488 58 N N -0.204 118.061 118.700 -0.725 0.000 2.780 58 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 58 N C 0.750 176.109 175.510 -0.252 0.000 1.102 58 N CA 1.115 53.948 53.050 -0.362 0.000 0.697 58 N CB -1.685 36.703 38.487 -0.165 0.000 1.028 58 N HN 0.417 nan 8.380 nan 0.000 0.554 59 R N 0.403 120.720 120.500 -0.305 0.000 2.094 59 R HA -0.063 4.277 4.340 -0.000 0.000 0.239 59 R C 1.973 178.208 176.300 -0.108 0.000 1.137 59 R CA 2.189 58.181 56.100 -0.181 0.000 0.943 59 R CB -1.266 28.926 30.300 -0.180 0.000 0.850 59 R HN 0.704 nan 8.270 nan 0.000 0.433 60 E N -0.706 119.443 120.200 -0.085 0.000 2.515 60 E HA 0.140 4.490 4.350 -0.000 0.000 0.201 60 E C 1.139 177.725 176.600 -0.024 0.000 1.071 60 E CA 0.595 56.980 56.400 -0.026 0.000 0.880 60 E CB -0.141 29.577 29.700 0.030 0.000 0.828 60 E HN 0.776 nan 8.360 nan 0.000 0.540 61 G N 0.145 108.909 108.800 -0.061 0.000 2.341 61 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.292 61 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.292 61 G C 0.931 175.788 174.900 -0.072 0.000 1.021 61 G CA 0.823 45.882 45.100 -0.069 0.000 0.905 61 G HN 0.466 nan 8.290 nan 0.000 0.508 62 K N -0.995 119.365 120.400 -0.066 0.000 2.459 62 K HA 0.647 4.966 4.320 -0.000 0.000 0.193 62 K C 0.985 177.430 176.600 -0.258 0.000 1.030 62 K CA 1.227 57.499 56.287 -0.026 0.000 1.026 62 K CB 0.186 32.813 32.500 0.213 0.000 0.809 62 K HN 0.645 nan 8.250 nan 0.000 0.504 63 L N 0.836 121.761 121.223 -0.498 0.000 2.334 63 L HA 0.395 4.735 4.340 -0.000 0.000 0.273 63 L C -2.508 174.144 176.870 -0.362 0.000 1.013 63 L CA -2.701 51.637 54.840 -0.837 0.000 0.816 63 L CB 2.104 43.152 42.059 -1.685 0.000 1.278 63 L HN -0.073 nan 8.230 nan 0.000 0.431 64 P HA 0.035 nan 4.420 nan 0.000 0.260 64 P C 0.049 177.509 177.300 0.267 0.000 1.207 64 P CA 0.029 63.192 63.100 0.105 0.000 0.780 64 P CB 0.291 32.121 31.700 0.217 0.000 0.789 65 G N 2.937 111.830 108.800 0.155 0.000 2.599 65 G HA2 0.532 4.492 3.960 -0.000 0.000 0.264 65 G HA3 0.532 4.492 3.960 -0.000 0.000 0.264 65 G C -0.655 174.297 174.900 0.086 0.000 1.200 65 G CA -0.372 44.817 45.100 0.148 0.000 0.896 65 G HN 0.630 nan 8.290 nan 0.000 0.536 66 K N -0.801 119.621 120.400 0.037 0.000 2.707 66 K HA 0.199 4.519 4.320 -0.000 0.000 0.275 66 K C -0.471 176.110 176.600 -0.032 0.000 1.060 66 K CA -0.500 55.786 56.287 -0.002 0.000 0.969 66 K CB 0.626 33.118 32.500 -0.013 0.000 1.379 66 K HN 0.855 nan 8.250 nan 0.000 0.409 67 S N 2.703 118.388 115.700 -0.026 0.000 2.931 67 S HA 0.173 4.642 4.470 -0.000 0.000 0.342 67 S C 1.262 175.828 174.600 -0.056 0.000 1.220 67 S CA 2.090 60.270 58.200 -0.034 0.000 1.045 67 S CB -0.729 62.456 63.200 -0.025 0.000 0.758 67 S HN 1.601 nan 8.310 nan 0.000 0.508 68 G N 3.974 112.739 108.800 -0.059 0.000 2.168 68 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.263 68 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.263 68 G C 0.118 174.946 174.900 -0.120 0.000 0.977 68 G CA 0.587 45.642 45.100 -0.075 0.000 0.659 68 G HN 1.026 nan 8.290 nan 0.000 0.533 69 R N 0.505 120.919 120.500 -0.143 0.000 2.340 69 R HA 0.533 4.873 4.340 -0.000 0.000 0.300 69 R C -0.404 175.740 176.300 -0.261 0.000 1.069 69 R CA 0.252 56.198 56.100 -0.258 0.000 0.984 69 R CB 0.540 30.659 30.300 -0.301 0.000 1.003 69 R HN 0.087 nan 8.270 nan 0.000 0.459 70 T N 3.634 117.982 114.554 -0.343 0.000 2.932 70 T HA 0.463 4.812 4.350 -0.000 0.000 0.289 70 T C -1.446 173.019 174.700 -0.393 0.000 1.039 70 T CA -0.324 61.632 62.100 -0.241 0.000 1.024 70 T CB 0.683 69.451 68.868 -0.167 0.000 1.090 70 T HN 0.551 nan 8.240 nan 0.000 0.496 71 W N 1.282 122.489 121.300 -0.154 0.000 2.819 71 W HA 0.692 5.352 4.660 -0.000 0.000 0.337 71 W C 0.150 176.527 176.519 -0.236 0.000 1.077 71 W CA -0.877 56.353 57.345 -0.191 0.000 1.226 71 W CB 1.475 30.888 29.460 -0.079 0.000 1.419 71 W HN 0.332 nan 8.180 nan 0.000 0.502 72 R N 1.307 121.645 120.500 -0.270 0.000 2.837 72 R HA 0.508 4.847 4.340 -0.000 0.000 0.271 72 R C -0.827 175.202 176.300 -0.451 0.000 0.993 72 R CA -1.178 54.656 56.100 -0.445 0.000 0.931 72 R CB 2.710 32.572 30.300 -0.729 0.000 1.206 72 R HN 0.629 nan 8.270 nan 0.000 0.474 73 E N 0.545 120.674 120.200 -0.118 0.000 2.336 73 E HA 0.801 5.151 4.350 -0.000 0.000 0.267 73 E C -1.631 175.091 176.600 0.204 0.000 0.906 73 E CA -1.172 55.277 56.400 0.082 0.000 0.781 73 E CB 2.273 32.057 29.700 0.141 0.000 1.261 73 E HN 0.568 nan 8.360 nan 0.000 0.436 74 A N 2.133 125.086 122.820 0.222 0.000 2.520 74 A HA 0.462 4.782 4.320 -0.000 0.000 0.298 74 A C -1.543 176.137 177.584 0.159 0.000 1.051 74 A CA -0.948 51.164 52.037 0.124 0.000 0.690 74 A CB 1.508 20.405 19.000 -0.172 0.000 1.281 74 A HN 0.653 nan 8.150 nan 0.000 0.402 75 D N 1.256 121.789 120.400 0.222 0.000 2.345 75 D HA 0.497 5.137 4.640 -0.000 0.000 0.247 75 D C 0.022 176.409 176.300 0.145 0.000 1.108 75 D CA 0.427 54.513 54.000 0.143 0.000 0.894 75 D CB 0.748 41.590 40.800 0.069 0.000 1.203 75 D HN 0.295 nan 8.370 nan 0.000 0.430 76 I N 2.176 122.732 120.570 -0.022 0.000 2.603 76 I HA 0.212 4.382 4.170 -0.000 0.000 0.300 76 I C 0.514 176.527 176.117 -0.174 0.000 1.017 76 I CA -0.609 60.569 61.300 -0.203 0.000 1.098 76 I CB 1.499 39.044 38.000 -0.757 0.000 1.279 76 I HN 0.360 nan 8.210 nan 0.000 0.437 77 N N 2.214 120.812 118.700 -0.169 0.000 2.741 77 N HA -0.292 4.448 4.740 -0.000 0.000 0.251 77 N C -0.531 174.961 175.510 -0.029 0.000 1.112 77 N CA 0.791 53.775 53.050 -0.111 0.000 0.750 77 N CB -1.702 36.709 38.487 -0.126 0.000 1.119 77 N HN 0.641 nan 8.380 nan 0.000 0.561 78 Y N 0.996 121.228 120.300 -0.112 0.000 2.304 78 Y HA 0.432 4.982 4.550 -0.000 0.000 0.328 78 Y C 1.810 177.648 175.900 -0.103 0.000 1.123 78 Y CA 0.991 59.036 58.100 -0.091 0.000 1.218 78 Y CB 0.872 39.279 38.460 -0.090 0.000 1.207 78 Y HN 0.181 nan 8.280 nan 0.000 0.495 79 T N -0.447 113.583 114.554 -0.874 0.000 3.232 79 T HA 0.334 4.683 4.350 -0.000 0.000 0.259 79 T C 0.149 174.318 174.700 -0.884 0.000 0.987 79 T CA 0.491 62.212 62.100 -0.632 0.000 1.096 79 T CB -0.378 68.298 68.868 -0.321 0.000 1.131 79 T HN 0.663 nan 8.240 nan 0.000 0.445 80 S N -0.606 114.515 115.700 -0.965 0.000 2.643 80 S HA 0.695 5.165 4.470 -0.000 0.000 0.270 80 S C 0.490 174.927 174.600 -0.271 0.000 1.166 80 S CA -0.029 57.843 58.200 -0.546 0.000 0.815 80 S CB 1.093 64.154 63.200 -0.232 0.000 1.139 80 S HN 1.777 nan 8.310 nan 0.000 0.472 81 G N 0.450 109.258 108.800 0.012 0.000 2.562 81 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.250 81 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.250 81 G C -0.502 174.537 174.900 0.232 0.000 1.269 81 G CA -0.113 45.014 45.100 0.044 0.000 0.919 81 G HN 1.122 nan 8.290 nan 0.000 0.574 82 F N 1.662 121.770 119.950 0.264 0.000 2.545 82 F HA 0.397 4.924 4.527 -0.000 0.000 0.348 82 F C 1.901 177.904 175.800 0.338 0.000 1.163 82 F CA 0.336 58.502 58.000 0.276 0.000 1.331 82 F CB 0.384 39.497 39.000 0.189 0.000 1.138 82 F HN 0.446 nan 8.300 nan 0.000 0.602 83 R N 1.988 122.766 120.500 0.463 0.000 2.570 83 R HA 0.027 4.367 4.340 -0.000 0.000 0.277 83 R C 0.247 176.721 176.300 0.289 0.000 1.039 83 R CA -0.350 55.909 56.100 0.265 0.000 1.065 83 R CB 0.117 30.532 30.300 0.191 0.000 0.964 83 R HN 0.697 nan 8.270 nan 0.000 0.428 84 N N 0.080 118.917 118.700 0.228 0.000 2.381 84 N HA -0.024 4.716 4.740 -0.000 0.000 0.289 84 N C 0.251 175.710 175.510 -0.085 0.000 1.288 84 N CA -0.369 52.748 53.050 0.112 0.000 0.960 84 N CB 0.339 38.890 38.487 0.106 0.000 1.116 84 N HN 0.434 nan 8.380 nan 0.000 0.557 85 S N -3.111 112.448 115.700 -0.234 0.000 2.602 85 S HA 0.217 4.687 4.470 -0.000 0.000 0.240 85 S C -0.926 173.438 174.600 -0.393 0.000 0.992 85 S CA -0.727 57.074 58.200 -0.665 0.000 0.971 85 S CB -0.553 62.170 63.200 -0.795 0.000 0.855 85 S HN 0.465 nan 8.310 nan 0.000 0.481 86 D N 2.645 122.941 120.400 -0.173 0.000 2.232 86 D HA 0.495 5.135 4.640 -0.000 0.000 0.242 86 D C 0.068 176.351 176.300 -0.028 0.000 1.093 86 D CA -0.163 53.827 54.000 -0.016 0.000 0.845 86 D CB 0.908 41.719 40.800 0.018 0.000 1.124 86 D HN 0.182 nan 8.370 nan 0.000 0.467 87 R N 1.537 122.086 120.500 0.082 0.000 2.771 87 R HA 0.557 4.896 4.340 -0.000 0.000 0.274 87 R C -0.630 175.856 176.300 0.310 0.000 0.987 87 R CA -0.844 55.317 56.100 0.102 0.000 0.908 87 R CB 2.479 32.766 30.300 -0.021 0.000 1.213 87 R HN 0.434 nan 8.270 nan 0.000 0.468 88 I N 2.471 123.211 120.570 0.283 0.000 2.412 88 I HA 0.340 4.509 4.170 -0.000 0.000 0.296 88 I C -0.945 175.377 176.117 0.341 0.000 0.987 88 I CA -0.945 60.584 61.300 0.381 0.000 1.180 88 I CB 1.132 39.344 38.000 0.354 0.000 1.340 88 I HN 0.208 nan 8.210 nan 0.000 0.455 89 L N 8.180 129.609 121.223 0.344 0.000 2.341 89 L HA 0.464 4.804 4.340 -0.000 0.000 0.278 89 L C -1.102 176.099 176.870 0.552 0.000 1.005 89 L CA -0.655 54.343 54.840 0.263 0.000 0.818 89 L CB 1.306 43.315 42.059 -0.083 0.000 1.259 89 L HN 0.555 nan 8.230 nan 0.000 0.418 90 Y N 0.429 120.966 120.300 0.396 0.000 2.457 90 Y HA 0.697 5.247 4.550 -0.000 0.000 0.343 90 Y C -0.158 175.744 175.900 0.005 0.000 0.994 90 Y CA -1.205 57.062 58.100 0.278 0.000 1.031 90 Y CB 1.366 39.965 38.460 0.231 0.000 1.246 90 Y HN 0.552 nan 8.280 nan 0.000 0.449 91 S N 0.661 116.117 115.700 -0.406 0.000 2.687 91 S HA 0.323 4.792 4.470 -0.000 0.000 0.283 91 S C 0.728 174.808 174.600 -0.866 0.000 1.170 91 S CA -0.199 57.406 58.200 -0.992 0.000 1.008 91 S CB 1.363 63.583 63.200 -1.633 0.000 1.026 91 S HN 0.956 nan 8.310 nan 0.000 0.541 92 S N 0.227 115.454 115.700 -0.789 0.000 2.440 92 S HA -0.139 4.331 4.470 -0.000 0.000 0.238 92 S C 0.597 174.658 174.600 -0.899 0.000 1.010 92 S CA 1.096 58.852 58.200 -0.739 0.000 0.972 92 S CB -0.815 62.126 63.200 -0.433 0.000 0.774 92 S HN 0.909 nan 8.310 nan 0.000 0.501 93 D N -0.829 119.118 120.400 -0.754 0.000 2.615 93 D HA 0.132 4.772 4.640 -0.000 0.000 0.236 93 D C -0.567 175.521 176.300 -0.352 0.000 1.233 93 D CA -0.982 52.723 54.000 -0.492 0.000 0.829 93 D CB -1.483 39.177 40.800 -0.233 0.000 1.024 93 D HN 0.546 nan 8.370 nan 0.000 0.490 94 W N 0.549 121.842 121.300 -0.012 0.000 5.950 94 W HA -0.251 4.409 4.660 -0.000 0.000 0.383 94 W C -0.443 176.115 176.519 0.064 0.000 1.418 94 W CA -0.311 57.068 57.345 0.055 0.000 0.994 94 W CB -2.300 27.213 29.460 0.088 0.000 2.552 94 W HN 0.121 nan 8.180 nan 0.000 1.551 95 L N 1.936 123.212 121.223 0.088 0.000 2.371 95 L HA 0.496 4.836 4.340 -0.000 0.000 0.272 95 L C 0.867 177.954 176.870 0.362 0.000 1.124 95 L CA -0.865 54.098 54.840 0.204 0.000 0.816 95 L CB 0.371 42.566 42.059 0.227 0.000 1.129 95 L HN -0.099 nan 8.230 nan 0.000 0.448 96 I N 2.559 123.335 120.570 0.343 0.000 2.466 96 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 96 I C -0.677 175.603 176.117 0.272 0.000 1.026 96 I CA -0.476 61.049 61.300 0.375 0.000 1.078 96 I CB 1.564 39.721 38.000 0.262 0.000 1.249 96 I HN 0.463 nan 8.210 nan 0.000 0.429 97 Y N 4.442 124.892 120.300 0.250 0.000 2.633 97 Y HA 0.593 5.143 4.550 -0.000 0.000 0.339 97 Y C -0.020 175.973 175.900 0.155 0.000 1.045 97 Y CA -0.784 57.404 58.100 0.146 0.000 1.098 97 Y CB 2.241 40.722 38.460 0.036 0.000 1.296 97 Y HN 0.481 nan 8.280 nan 0.000 0.494 98 K N -0.775 119.777 120.400 0.254 0.000 2.480 98 K HA 0.836 5.156 4.320 -0.000 0.000 0.258 98 K C -1.417 175.272 176.600 0.149 0.000 0.990 98 K CA -1.023 55.340 56.287 0.127 0.000 0.857 98 K CB 2.445 34.687 32.500 -0.431 0.000 1.384 98 K HN 0.503 nan 8.250 nan 0.000 0.446 99 T N -0.260 114.338 114.554 0.075 0.000 2.933 99 T HA 0.364 4.714 4.350 -0.000 0.000 0.305 99 T C -0.483 174.182 174.700 -0.058 0.000 1.092 99 T CA -0.354 61.673 62.100 -0.123 0.000 1.008 99 T CB 1.528 70.166 68.868 -0.383 0.000 1.102 99 T HN 0.809 nan 8.240 nan 0.000 0.469 100 T N -0.166 114.321 114.554 -0.112 0.000 3.231 100 T HA 0.279 4.629 4.350 -0.000 0.000 0.292 100 T C -0.033 174.592 174.700 -0.124 0.000 1.001 100 T CA -0.115 61.958 62.100 -0.046 0.000 0.920 100 T CB -0.073 68.808 68.868 0.022 0.000 1.140 100 T HN 0.617 nan 8.240 nan 0.000 0.525 101 D N -0.093 120.192 120.400 -0.192 0.000 2.819 101 D HA 0.136 4.776 4.640 -0.000 0.000 0.326 101 D C -0.056 176.182 176.300 -0.103 0.000 1.408 101 D CA -0.672 53.246 54.000 -0.137 0.000 0.811 101 D CB -1.301 39.441 40.800 -0.097 0.000 1.148 101 D HN 0.508 nan 8.370 nan 0.000 0.457 102 H N -0.092 118.824 119.070 -0.257 0.000 2.819 102 H HA -0.239 4.317 4.556 -0.000 0.000 0.315 102 H C -0.467 174.767 175.328 -0.156 0.000 1.242 102 H CA 0.632 56.503 56.048 -0.295 0.000 1.157 102 H CB -2.141 27.599 29.762 -0.037 0.000 1.451 102 H HN 0.259 nan 8.280 nan 0.000 0.430 103 Y N -5.647 114.610 120.300 -0.071 0.000 4.409 103 Y HA -0.367 4.183 4.550 -0.000 0.000 0.228 103 Y C 1.693 177.409 175.900 -0.307 0.000 1.108 103 Y CA 1.387 59.350 58.100 -0.229 0.000 1.955 103 Y CB -2.289 36.307 38.460 0.228 0.000 1.615 103 Y HN 0.709 nan 8.280 nan 0.000 0.665 104 Q N 0.869 120.570 119.800 -0.166 0.000 2.096 104 Q HA 0.216 4.556 4.340 -0.000 0.000 0.197 104 Q C 1.240 177.088 176.000 -0.253 0.000 0.964 104 Q CA 1.704 57.440 55.803 -0.112 0.000 0.838 104 Q CB -0.080 28.625 28.738 -0.055 0.000 0.906 104 Q HN 0.811 nan 8.270 nan 0.000 0.444 105 T N -3.134 111.150 114.554 -0.450 0.000 2.900 105 T HA 0.714 5.064 4.350 -0.000 0.000 0.303 105 T C -1.055 173.258 174.700 -0.646 0.000 1.142 105 T CA -0.779 61.086 62.100 -0.391 0.000 1.007 105 T CB 1.300 70.076 68.868 -0.154 0.000 1.156 105 T HN 0.248 nan 8.240 nan 0.000 0.490 106 F N 0.273 120.234 119.950 0.019 0.000 2.546 106 F HA 0.699 5.225 4.527 -0.000 0.000 0.320 106 F C 0.443 176.326 175.800 0.137 0.000 1.076 106 F CA -0.747 57.292 58.000 0.066 0.000 0.928 106 F CB 2.760 41.777 39.000 0.029 0.000 1.189 106 F HN 0.621 nan 8.300 nan 0.000 0.465 107 T N 1.727 116.459 114.554 0.296 0.000 2.848 107 T HA 0.261 4.611 4.350 -0.000 0.000 0.285 107 T C -0.675 173.977 174.700 -0.080 0.000 0.995 107 T CA -0.971 61.185 62.100 0.094 0.000 0.970 107 T CB 1.512 70.354 68.868 -0.042 0.000 0.976 107 T HN 0.499 nan 8.240 nan 0.000 0.441 108 K N 3.409 123.590 120.400 -0.365 0.000 2.368 108 K HA 0.302 4.621 4.320 -0.000 0.000 0.282 108 K C 0.803 177.208 176.600 -0.326 0.000 1.035 108 K CA -0.184 55.643 56.287 -0.768 0.000 0.973 108 K CB 0.200 32.245 32.500 -0.760 0.000 0.957 108 K HN 0.748 nan 8.250 nan 0.000 0.474 109 I N 0.165 120.593 120.570 -0.237 0.000 4.439 109 I HA 0.305 4.475 4.170 -0.000 0.000 0.331 109 I C -0.125 175.965 176.117 -0.045 0.000 1.345 109 I CA -0.678 60.558 61.300 -0.107 0.000 1.193 109 I CB 0.420 38.374 38.000 -0.075 0.000 1.221 109 I HN 0.325 nan 8.210 nan 0.000 0.429 110 R N 0.000 120.477 120.500 -0.039 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.108 56.100 0.013 0.000 0.921 110 R CB 0.000 30.341 30.300 0.069 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535