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 2pqr_1_A DATA FIRST_RESID 5 DATA SEQUENCE DFWPTLKDAY EPLYPQQLEI LRQQVVSEGG PTATIQSRFN YAWGLIKSTD DATA SEQUENCE VNDERLGVKI LTDIYKEAES RRRECLYYLT IGCYKLGEYS MAKRYVDT 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 175.781 176.300 -0.865 0.000 2.045 5 D CA 0.000 53.459 54.000 -0.902 0.000 0.868 5 D CB 0.000 40.143 40.800 -1.095 0.000 0.688 6 F N 2.071 121.758 119.950 -0.438 0.000 2.552 6 F HA 0.280 4.808 4.527 0.001 0.000 0.342 6 F C -0.388 175.418 175.800 0.009 0.000 1.257 6 F CA 0.020 57.901 58.000 -0.199 0.000 1.058 6 F CB 0.008 38.955 39.000 -0.089 0.000 1.288 6 F HN -0.132 nan 8.300 nan 0.000 0.627 7 W N 6.634 127.689 121.300 -0.407 0.000 2.576 7 W HA 0.429 5.090 4.660 0.002 0.000 0.360 7 W C -1.977 174.372 176.519 -0.283 0.000 1.109 7 W CA -2.571 54.590 57.345 -0.306 0.000 1.237 7 W CB 0.227 29.331 29.460 -0.593 0.000 1.369 7 W HN 0.306 nan 8.180 nan 0.000 0.609 8 P HA 0.213 nan 4.420 nan 0.000 0.277 8 P C -0.112 177.368 177.300 0.301 0.000 1.240 8 P CA -0.056 63.123 63.100 0.132 0.000 0.798 8 P CB 1.244 32.957 31.700 0.022 0.000 0.979 9 T N -1.547 113.144 114.554 0.228 0.000 2.897 9 T HA 0.296 4.647 4.350 0.001 0.000 0.278 9 T C 1.536 176.381 174.700 0.241 0.000 0.981 9 T CA -0.864 61.367 62.100 0.218 0.000 0.973 9 T CB 0.434 69.387 68.868 0.141 0.000 1.092 9 T HN 0.207 nan 8.240 nan 0.000 0.543 10 L N 0.504 121.828 121.223 0.169 0.000 2.042 10 L HA -0.153 4.187 4.340 0.001 0.000 0.210 10 L C 2.905 179.953 176.870 0.296 0.000 1.076 10 L CA 1.688 56.647 54.840 0.199 0.000 0.749 10 L CB -0.535 41.572 42.059 0.081 0.000 0.893 10 L HN 0.809 nan 8.230 nan 0.000 0.432 11 K N -0.444 120.073 120.400 0.195 0.000 2.059 11 K HA -0.280 4.041 4.320 0.001 0.000 0.212 11 K C 1.842 178.567 176.600 0.209 0.000 1.050 11 K CA 1.958 58.348 56.287 0.171 0.000 0.927 11 K CB -0.457 32.107 32.500 0.108 0.000 0.714 11 K HN 0.397 nan 8.250 nan 0.000 0.447 12 D N 0.991 121.525 120.400 0.223 0.000 2.097 12 D HA -0.144 4.497 4.640 0.001 0.000 0.195 12 D C 1.785 178.208 176.300 0.204 0.000 0.989 12 D CA 1.373 55.517 54.000 0.240 0.000 0.827 12 D CB 0.021 41.008 40.800 0.312 0.000 0.966 12 D HN 0.187 nan 8.370 nan 0.000 0.456 13 A N -0.818 122.124 122.820 0.203 0.000 2.178 13 A HA -0.163 4.157 4.320 0.001 0.000 0.218 13 A C 1.301 178.715 177.584 -0.283 0.000 1.157 13 A CA 0.830 52.778 52.037 -0.149 0.000 0.689 13 A CB -0.721 18.184 19.000 -0.157 0.000 0.787 13 A HN 0.413 nan 8.150 nan 0.000 0.465 14 Y N -0.282 119.990 120.300 -0.048 0.000 2.467 14 Y HA 0.234 4.784 4.550 0.001 0.000 0.250 14 Y C 0.148 176.020 175.900 -0.048 0.000 1.155 14 Y CA -0.205 57.867 58.100 -0.047 0.000 1.249 14 Y CB 0.568 39.026 38.460 -0.003 0.000 1.146 14 Y HN 0.297 nan 8.280 nan 0.000 0.524 15 E N 1.747 121.984 120.200 0.062 0.000 2.129 15 E HA 0.268 4.618 4.350 0.001 0.000 0.268 15 E C -2.588 173.987 176.600 -0.042 0.000 0.900 15 E CA -2.215 54.198 56.400 0.022 0.000 0.755 15 E CB 1.428 31.155 29.700 0.046 0.000 1.117 15 E HN -0.010 nan 8.360 nan 0.000 0.410 16 P HA 0.171 nan 4.420 nan 0.000 0.276 16 P C -0.614 176.625 177.300 -0.102 0.000 1.252 16 P CA -0.415 62.622 63.100 -0.106 0.000 0.802 16 P CB 0.789 32.420 31.700 -0.115 0.000 1.035 17 L N 0.170 121.348 121.223 -0.075 0.000 2.416 17 L HA 0.384 4.724 4.340 0.001 0.000 0.262 17 L C 0.514 177.354 176.870 -0.051 0.000 1.093 17 L CA -0.924 53.900 54.840 -0.026 0.000 0.801 17 L CB -0.032 42.054 42.059 0.045 0.000 1.191 17 L HN 0.296 nan 8.230 nan 0.000 0.459 18 Y N 0.968 121.276 120.300 0.014 0.000 2.550 18 Y HA -0.025 4.525 4.550 0.001 0.000 0.343 18 Y C -1.291 174.616 175.900 0.012 0.000 1.245 18 Y CA -0.634 57.473 58.100 0.012 0.000 1.462 18 Y CB -0.018 38.450 38.460 0.015 0.000 1.340 18 Y HN 0.465 nan 8.280 nan 0.000 0.604 19 P HA -0.230 nan 4.420 nan 0.000 0.216 19 P C 0.710 178.068 177.300 0.097 0.000 1.150 19 P CA 1.886 65.048 63.100 0.105 0.000 0.843 19 P CB 0.201 31.953 31.700 0.085 0.000 0.787 20 Q N -0.563 119.300 119.800 0.105 0.000 2.172 20 Q HA -0.118 4.222 4.340 0.001 0.000 0.200 20 Q C 2.176 178.210 176.000 0.056 0.000 0.964 20 Q CA 1.179 57.016 55.803 0.057 0.000 0.855 20 Q CB -1.063 27.688 28.738 0.021 0.000 0.918 20 Q HN 0.351 nan 8.270 nan 0.000 0.444 21 Q N 0.244 120.100 119.800 0.093 0.000 2.050 21 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 21 Q C 2.004 178.053 176.000 0.082 0.000 0.980 21 Q CA 1.231 57.088 55.803 0.090 0.000 0.840 21 Q CB -0.225 28.593 28.738 0.133 0.000 0.898 21 Q HN 0.313 nan 8.270 nan 0.000 0.424 22 L N 1.162 122.442 121.223 0.095 0.000 2.083 22 L HA -0.204 4.136 4.340 0.001 0.000 0.209 22 L C 2.145 179.067 176.870 0.087 0.000 1.083 22 L CA 1.916 56.823 54.840 0.112 0.000 0.752 22 L CB -0.393 41.732 42.059 0.110 0.000 0.899 22 L HN 0.133 nan 8.230 nan 0.000 0.433 23 E N 0.002 120.231 120.200 0.049 0.000 2.077 23 E HA -0.210 4.140 4.350 0.001 0.000 0.193 23 E C 2.110 178.684 176.600 -0.044 0.000 0.989 23 E CA 1.782 58.180 56.400 -0.002 0.000 0.800 23 E CB -0.401 29.304 29.700 0.009 0.000 0.746 23 E HN 0.614 nan 8.360 nan 0.000 0.452 24 I N 0.175 120.736 120.570 -0.015 0.000 2.163 24 I HA -0.314 3.857 4.170 0.001 0.000 0.243 24 I C 2.276 178.366 176.117 -0.046 0.000 1.085 24 I CA 1.113 62.400 61.300 -0.022 0.000 1.347 24 I CB -0.313 37.690 38.000 0.005 0.000 1.044 24 I HN 0.172 nan 8.210 nan 0.000 0.408 25 L N -0.053 121.155 121.223 -0.025 0.000 2.093 25 L HA -0.195 4.145 4.340 0.001 0.000 0.208 25 L C 2.763 179.482 176.870 -0.253 0.000 1.085 25 L CA 1.166 55.987 54.840 -0.031 0.000 0.755 25 L CB -0.608 41.514 42.059 0.105 0.000 0.904 25 L HN 0.209 nan 8.230 nan 0.000 0.435 26 R N -0.159 120.065 120.500 -0.460 0.000 2.070 26 R HA -0.172 4.168 4.340 0.001 0.000 0.233 26 R C 2.445 178.494 176.300 -0.417 0.000 1.137 26 R CA 1.435 57.020 56.100 -0.857 0.000 0.945 26 R CB -0.070 29.849 30.300 -0.636 0.000 0.845 26 R HN 0.379 nan 8.270 nan 0.000 0.430 27 Q N 0.158 119.823 119.800 -0.224 0.000 2.096 27 Q HA -0.250 4.090 4.340 0.001 0.000 0.204 27 Q C 2.066 178.002 176.000 -0.107 0.000 0.982 27 Q CA 1.577 57.301 55.803 -0.132 0.000 0.850 27 Q CB -0.227 28.463 28.738 -0.079 0.000 0.901 27 Q HN 0.320 nan 8.270 nan 0.000 0.422 28 Q N 0.527 120.269 119.800 -0.096 0.000 2.096 28 Q HA -0.122 4.218 4.340 0.001 0.000 0.204 28 Q C 2.065 178.029 176.000 -0.059 0.000 0.982 28 Q CA 1.366 57.136 55.803 -0.056 0.000 0.850 28 Q CB -0.314 28.408 28.738 -0.027 0.000 0.901 28 Q HN 0.184 nan 8.270 nan 0.000 0.422 29 V N -0.870 118.979 119.914 -0.109 0.000 2.233 29 V HA -0.275 3.845 4.120 0.001 0.000 0.247 29 V C 2.264 178.323 176.094 -0.059 0.000 1.050 29 V CA 1.760 64.013 62.300 -0.078 0.000 1.010 29 V CB -0.717 31.027 31.823 -0.131 0.000 0.637 29 V HN 0.263 nan 8.190 nan 0.000 0.444 30 V N -0.471 119.387 119.914 -0.093 0.000 2.282 30 V HA -0.318 3.802 4.120 0.001 0.000 0.249 30 V C 2.626 178.700 176.094 -0.034 0.000 1.057 30 V CA 2.454 64.720 62.300 -0.057 0.000 1.032 30 V CB -0.854 30.927 31.823 -0.069 0.000 0.645 30 V HN 0.547 nan 8.190 nan 0.000 0.447 31 S N -0.577 115.101 115.700 -0.037 0.000 2.368 31 S HA -0.281 4.190 4.470 0.001 0.000 0.226 31 S C 1.826 176.420 174.600 -0.010 0.000 1.044 31 S CA 2.088 60.275 58.200 -0.022 0.000 1.062 31 S CB -0.328 62.859 63.200 -0.022 0.000 0.931 31 S HN 0.753 nan 8.310 nan 0.000 0.440 32 E N -0.697 119.500 120.200 -0.006 0.000 2.481 32 E HA 0.205 4.555 4.350 0.001 0.000 0.195 32 E C 1.093 177.699 176.600 0.009 0.000 1.047 32 E CA 0.383 56.786 56.400 0.005 0.000 0.867 32 E CB 0.213 29.921 29.700 0.013 0.000 0.858 32 E HN 0.579 nan 8.360 nan 0.000 0.513 33 G N -0.130 108.673 108.800 0.005 0.000 2.155 33 G HA2 -0.069 3.891 3.960 0.001 0.000 0.130 33 G HA3 -0.069 3.891 3.960 0.001 0.000 0.130 33 G C 0.677 175.586 174.900 0.016 0.000 1.027 33 G CA -0.335 44.771 45.100 0.010 0.000 0.705 33 G HN 0.586 nan 8.290 nan 0.000 0.496 34 G N 0.360 109.168 108.800 0.014 0.000 2.565 34 G HA2 -0.222 3.739 3.960 0.001 0.000 0.295 34 G HA3 -0.222 3.739 3.960 0.001 0.000 0.295 34 G C -0.630 174.298 174.900 0.047 0.000 1.165 34 G CA 1.072 46.187 45.100 0.026 0.000 0.977 34 G HN 0.761 nan 8.290 nan 0.000 0.546 35 P HA 0.049 nan 4.420 nan 0.000 0.225 35 P C 1.776 179.106 177.300 0.051 0.000 1.148 35 P CA 2.691 65.825 63.100 0.056 0.000 0.779 35 P CB -0.205 31.523 31.700 0.048 0.000 0.780 36 T N -4.546 110.033 114.554 0.040 0.000 3.086 36 T HA 0.475 4.825 4.350 0.001 0.000 0.250 36 T C 0.868 175.590 174.700 0.036 0.000 1.074 36 T CA -0.293 61.829 62.100 0.036 0.000 0.988 36 T CB -0.518 68.367 68.868 0.027 0.000 0.988 36 T HN -0.018 nan 8.240 nan 0.000 0.530 37 A N 2.506 125.351 122.820 0.042 0.000 2.387 37 A HA 0.507 4.828 4.320 0.001 0.000 0.251 37 A C 1.071 178.686 177.584 0.052 0.000 1.113 37 A CA -0.047 52.015 52.037 0.042 0.000 0.794 37 A CB -0.438 18.587 19.000 0.043 0.000 1.069 37 A HN 0.706 nan 8.150 nan 0.000 0.506 38 T N -1.012 113.572 114.554 0.051 0.000 2.903 38 T HA 0.242 4.592 4.350 0.001 0.000 0.314 38 T C 1.253 176.001 174.700 0.080 0.000 1.078 38 T CA 0.329 62.463 62.100 0.056 0.000 1.114 38 T CB -0.012 68.886 68.868 0.050 0.000 0.987 38 T HN 0.368 nan 8.240 nan 0.000 0.548 39 I N 0.801 121.418 120.570 0.079 0.000 2.208 39 I HA -0.221 3.950 4.170 0.001 0.000 0.245 39 I C 2.945 179.149 176.117 0.145 0.000 1.097 39 I CA 1.697 63.059 61.300 0.105 0.000 1.363 39 I CB -0.526 37.520 38.000 0.076 0.000 1.051 39 I HN 0.699 nan 8.210 nan 0.000 0.413 40 Q N 0.924 120.793 119.800 0.115 0.000 2.061 40 Q HA -0.180 4.160 4.340 0.001 0.000 0.204 40 Q C 2.279 178.397 176.000 0.197 0.000 0.984 40 Q CA 2.359 58.249 55.803 0.144 0.000 0.846 40 Q CB -0.226 28.567 28.738 0.092 0.000 0.902 40 Q HN 0.366 nan 8.270 nan 0.000 0.421 41 S N -0.281 115.505 115.700 0.144 0.000 2.387 41 S HA -0.025 4.445 4.470 0.001 0.000 0.226 41 S C 1.786 176.486 174.600 0.166 0.000 1.026 41 S CA 0.874 59.154 58.200 0.133 0.000 0.972 41 S CB -0.136 63.112 63.200 0.080 0.000 0.814 41 S HN 0.365 nan 8.310 nan 0.000 0.477 42 R N 0.083 120.687 120.500 0.174 0.000 2.081 42 R HA -0.066 4.275 4.340 0.001 0.000 0.235 42 R C 2.086 178.512 176.300 0.210 0.000 1.131 42 R CA 1.553 57.772 56.100 0.198 0.000 0.960 42 R CB -0.492 29.908 30.300 0.166 0.000 0.856 42 R HN 0.440 nan 8.270 nan 0.000 0.436 43 F N 2.189 122.200 119.950 0.102 0.000 2.095 43 F HA -0.209 4.318 4.527 0.000 0.000 0.298 43 F C 1.624 177.488 175.800 0.107 0.000 1.104 43 F CA 1.714 59.760 58.000 0.076 0.000 1.232 43 F CB -0.429 38.584 39.000 0.021 0.000 0.987 43 F HN 0.016 nan 8.300 nan 0.000 0.475 44 N N -1.250 117.523 118.700 0.122 0.000 2.094 44 N HA -0.301 4.439 4.740 0.001 0.000 0.191 44 N C 1.809 177.342 175.510 0.038 0.000 1.023 44 N CA 1.462 54.552 53.050 0.066 0.000 0.857 44 N CB -0.533 38.058 38.487 0.173 0.000 1.013 44 N HN 0.347 nan 8.380 nan 0.000 0.426 45 Y N 1.725 121.991 120.300 -0.057 0.000 2.163 45 Y HA -0.021 4.529 4.550 0.001 0.000 0.288 45 Y C 2.342 178.177 175.900 -0.107 0.000 1.136 45 Y CA 0.980 59.045 58.100 -0.058 0.000 1.147 45 Y CB -0.790 37.657 38.460 -0.021 0.000 0.987 45 Y HN 0.014 nan 8.280 nan 0.000 0.509 46 A N 0.488 123.188 122.820 -0.200 0.000 1.908 46 A HA -0.258 4.062 4.320 0.001 0.000 0.218 46 A C 2.393 179.791 177.584 -0.311 0.000 1.181 46 A CA 1.683 53.541 52.037 -0.297 0.000 0.627 46 A CB -1.704 17.203 19.000 -0.154 0.000 0.818 46 A HN 0.815 nan 8.150 nan 0.000 0.445 47 W N 0.407 121.324 121.300 -0.639 0.000 2.379 47 W HA -0.117 4.543 4.660 -0.000 0.000 0.307 47 W C 2.226 178.555 176.519 -0.317 0.000 1.200 47 W CA 1.314 58.318 57.345 -0.568 0.000 1.297 47 W CB -0.395 28.587 29.460 -0.797 0.000 1.140 47 W HN 0.416 nan 8.180 nan 0.000 0.507 48 G N 1.068 109.765 108.800 -0.172 0.000 2.442 48 G HA2 -0.286 3.674 3.960 0.001 0.000 0.219 48 G HA3 -0.286 3.674 3.960 0.001 0.000 0.219 48 G C 1.564 176.312 174.900 -0.254 0.000 1.141 48 G CA 1.030 46.038 45.100 -0.153 0.000 0.763 48 G HN 0.247 nan 8.290 nan 0.000 0.554 49 L N -0.088 120.935 121.223 -0.334 0.000 2.056 49 L HA 0.049 4.389 4.340 0.001 0.000 0.207 49 L C 2.825 179.468 176.870 -0.378 0.000 1.078 49 L CA 0.609 55.231 54.840 -0.362 0.000 0.749 49 L CB -0.261 41.505 42.059 -0.489 0.000 0.901 49 L HN 0.184 nan 8.230 nan 0.000 0.433 50 I N -0.292 119.985 120.570 -0.490 0.000 2.286 50 I HA -0.296 3.874 4.170 0.001 0.000 0.248 50 I C 2.374 178.109 176.117 -0.636 0.000 1.115 50 I CA 1.330 62.278 61.300 -0.588 0.000 1.392 50 I CB -0.176 37.352 38.000 -0.788 0.000 1.065 50 I HN 0.206 nan 8.210 nan 0.000 0.418 51 K N 0.274 120.272 120.400 -0.669 0.000 2.211 51 K HA -0.064 4.257 4.320 0.001 0.000 0.203 51 K C 1.207 177.620 176.600 -0.311 0.000 1.050 51 K CA 0.298 56.290 56.287 -0.491 0.000 0.945 51 K CB -0.122 32.139 32.500 -0.398 0.000 0.732 51 K HN 0.172 nan 8.250 nan 0.000 0.451 52 S N 0.427 115.965 115.700 -0.270 0.000 2.549 52 S HA -0.086 4.384 4.470 0.001 0.000 0.278 52 S C 1.334 175.830 174.600 -0.172 0.000 1.344 52 S CA 0.503 58.592 58.200 -0.185 0.000 1.025 52 S CB 0.767 63.868 63.200 -0.164 0.000 0.851 52 S HN 0.447 nan 8.310 nan 0.000 0.530 53 T N -0.064 114.419 114.554 -0.119 0.000 3.081 53 T HA 0.142 4.492 4.350 0.001 0.000 0.250 53 T C 0.370 175.018 174.700 -0.087 0.000 1.100 53 T CA 0.161 62.205 62.100 -0.094 0.000 1.038 53 T CB -0.174 68.658 68.868 -0.060 0.000 0.962 53 T HN 0.616 nan 8.240 nan 0.000 0.516 54 D N 1.387 121.731 120.400 -0.095 0.000 2.316 54 D HA 0.155 4.795 4.640 0.001 0.000 0.245 54 D C 1.320 177.560 176.300 -0.100 0.000 1.171 54 D CA -0.257 53.694 54.000 -0.082 0.000 0.856 54 D CB 1.859 42.618 40.800 -0.069 0.000 1.090 54 D HN -0.036 nan 8.370 nan 0.000 0.476 55 V N 4.901 124.762 119.914 -0.089 0.000 2.370 55 V HA -0.287 3.834 4.120 0.001 0.000 0.252 55 V C 2.117 178.149 176.094 -0.102 0.000 1.068 55 V CA 1.485 63.725 62.300 -0.100 0.000 1.061 55 V CB -0.437 31.336 31.823 -0.084 0.000 0.656 55 V HN 0.617 nan 8.190 nan 0.000 0.455 56 N N -0.203 118.446 118.700 -0.085 0.000 2.270 56 N HA -0.117 4.623 4.740 0.001 0.000 0.181 56 N C 1.520 176.971 175.510 -0.098 0.000 1.016 56 N CA 1.264 54.266 53.050 -0.080 0.000 0.870 56 N CB -0.337 38.115 38.487 -0.058 0.000 0.979 56 N HN 0.485 nan 8.380 nan 0.000 0.431 57 D N 1.267 121.600 120.400 -0.112 0.000 2.097 57 D HA -0.122 4.518 4.640 0.001 0.000 0.195 57 D C 1.709 177.893 176.300 -0.194 0.000 0.989 57 D CA 0.974 54.883 54.000 -0.151 0.000 0.827 57 D CB -0.160 40.551 40.800 -0.148 0.000 0.966 57 D HN 0.445 nan 8.370 nan 0.000 0.456 58 E N 0.460 120.546 120.200 -0.189 0.000 2.077 58 E HA -0.144 4.206 4.350 0.001 0.000 0.193 58 E C 2.252 178.745 176.600 -0.177 0.000 0.989 58 E CA 0.705 56.975 56.400 -0.217 0.000 0.800 58 E CB -0.050 29.520 29.700 -0.217 0.000 0.746 58 E HN 0.224 nan 8.360 nan 0.000 0.452 59 R N 0.318 120.735 120.500 -0.139 0.000 2.081 59 R HA -0.142 4.198 4.340 0.001 0.000 0.235 59 R C 2.441 178.681 176.300 -0.100 0.000 1.131 59 R CA 0.936 56.972 56.100 -0.106 0.000 0.960 59 R CB -0.335 29.912 30.300 -0.087 0.000 0.856 59 R HN 0.121 nan 8.270 nan 0.000 0.436 60 L N 0.356 121.507 121.223 -0.120 0.000 2.056 60 L HA 0.022 4.362 4.340 0.001 0.000 0.207 60 L C 2.104 178.880 176.870 -0.157 0.000 1.078 60 L CA 2.011 56.778 54.840 -0.122 0.000 0.749 60 L CB -0.997 40.982 42.059 -0.132 0.000 0.901 60 L HN 0.165 nan 8.230 nan 0.000 0.433 61 G N -0.912 107.760 108.800 -0.215 0.000 2.446 61 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 61 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 61 G C 1.538 176.367 174.900 -0.118 0.000 1.168 61 G CA 1.174 46.135 45.100 -0.231 0.000 0.771 61 G HN 0.329 nan 8.290 nan 0.000 0.551 62 V N 0.965 120.824 119.914 -0.092 0.000 2.343 62 V HA -0.151 3.970 4.120 0.001 0.000 0.247 62 V C 2.788 178.880 176.094 -0.003 0.000 1.051 62 V CA 2.035 64.321 62.300 -0.023 0.000 1.036 62 V CB -0.353 31.455 31.823 -0.025 0.000 0.654 62 V HN 0.285 nan 8.190 nan 0.000 0.451 63 K N 0.416 120.802 120.400 -0.024 0.000 2.032 63 K HA -0.171 4.150 4.320 0.001 0.000 0.209 63 K C 2.045 178.654 176.600 0.014 0.000 1.048 63 K CA 1.947 58.231 56.287 -0.005 0.000 0.927 63 K CB -0.488 32.003 32.500 -0.015 0.000 0.712 63 K HN 0.468 nan 8.250 nan 0.000 0.441 64 I N 1.095 121.665 120.570 0.001 0.000 2.208 64 I HA -0.306 3.864 4.170 0.001 0.000 0.245 64 I C 2.211 178.377 176.117 0.081 0.000 1.097 64 I CA 0.614 61.934 61.300 0.034 0.000 1.363 64 I CB -0.235 37.768 38.000 0.006 0.000 1.051 64 I HN 0.082 nan 8.210 nan 0.000 0.413 65 L N 0.369 121.645 121.223 0.089 0.000 2.083 65 L HA -0.173 4.168 4.340 0.001 0.000 0.209 65 L C 2.609 179.564 176.870 0.142 0.000 1.083 65 L CA 1.985 56.924 54.840 0.165 0.000 0.752 65 L CB -1.403 40.773 42.059 0.195 0.000 0.899 65 L HN 0.247 nan 8.230 nan 0.000 0.433 66 T N -1.031 113.569 114.554 0.077 0.000 2.737 66 T HA -0.151 4.199 4.350 0.001 0.000 0.265 66 T C 1.464 176.230 174.700 0.110 0.000 1.038 66 T CA 1.336 63.463 62.100 0.045 0.000 1.144 66 T CB -0.234 68.638 68.868 0.008 0.000 0.866 66 T HN 0.285 nan 8.240 nan 0.000 0.434 67 D N 1.209 121.665 120.400 0.094 0.000 2.133 67 D HA -0.085 4.555 4.640 0.001 0.000 0.195 67 D C 2.075 178.444 176.300 0.116 0.000 0.997 67 D CA 0.760 54.817 54.000 0.096 0.000 0.840 67 D CB -0.288 40.559 40.800 0.078 0.000 0.947 67 D HN 0.255 nan 8.370 nan 0.000 0.452 68 I N 0.246 120.899 120.570 0.139 0.000 2.142 68 I HA -0.260 3.911 4.170 0.001 0.000 0.240 68 I C 2.361 178.554 176.117 0.127 0.000 1.078 68 I CA 0.866 62.250 61.300 0.140 0.000 1.343 68 I CB -1.550 36.564 38.000 0.189 0.000 1.046 68 I HN 0.073 nan 8.210 nan 0.000 0.405 69 Y N 2.019 122.337 120.300 0.030 0.000 2.139 69 Y HA -0.331 4.219 4.550 0.001 0.000 0.282 69 Y C 2.647 178.540 175.900 -0.010 0.000 1.179 69 Y CA 2.180 60.273 58.100 -0.012 0.000 1.161 69 Y CB -0.123 38.300 38.460 -0.063 0.000 0.970 69 Y HN 0.114 nan 8.280 nan 0.000 0.511 70 K N -0.174 120.362 120.400 0.226 0.000 1.984 70 K HA -0.228 4.092 4.320 0.001 0.000 0.209 70 K C 2.227 178.848 176.600 0.034 0.000 1.046 70 K CA 1.703 58.077 56.287 0.145 0.000 0.934 70 K CB -0.325 32.255 32.500 0.133 0.000 0.717 70 K HN 0.432 nan 8.250 nan 0.000 0.438 71 E N 0.708 120.931 120.200 0.038 0.000 2.072 71 E HA -0.112 4.238 4.350 0.001 0.000 0.191 71 E C -0.214 176.378 176.600 -0.013 0.000 0.985 71 E CA 0.724 57.135 56.400 0.018 0.000 0.801 71 E CB 0.139 29.861 29.700 0.036 0.000 0.750 71 E HN 0.227 nan 8.360 nan 0.000 0.452 72 A N 1.588 124.388 122.820 -0.033 0.000 2.412 72 A HA 0.147 4.467 4.320 0.001 0.000 0.334 72 A C 0.591 178.099 177.584 -0.127 0.000 1.419 72 A CA -0.398 51.606 52.037 -0.055 0.000 0.930 72 A CB 0.738 19.724 19.000 -0.023 0.000 1.149 72 A HN 0.320 nan 8.150 nan 0.000 0.515 73 E N 1.699 121.826 120.200 -0.121 0.000 2.130 73 E HA -0.205 4.145 4.350 0.001 0.000 0.196 73 E C 1.752 178.270 176.600 -0.136 0.000 0.998 73 E CA 1.743 58.051 56.400 -0.154 0.000 0.806 73 E CB 0.136 29.777 29.700 -0.098 0.000 0.738 73 E HN 0.850 nan 8.360 nan 0.000 0.459 74 S N -0.400 115.248 115.700 -0.088 0.000 2.603 74 S HA 0.052 4.522 4.470 0.001 0.000 0.229 74 S C 1.507 176.070 174.600 -0.062 0.000 0.972 74 S CA 0.136 58.298 58.200 -0.062 0.000 0.935 74 S CB 0.205 63.382 63.200 -0.038 0.000 0.769 74 S HN 0.121 nan 8.310 nan 0.000 0.536 75 R N 0.495 120.940 120.500 -0.091 0.000 2.476 75 R HA 0.346 4.686 4.340 0.001 0.000 0.276 75 R C 1.752 177.976 176.300 -0.127 0.000 0.941 75 R CA -0.153 55.904 56.100 -0.071 0.000 1.088 75 R CB -0.147 30.138 30.300 -0.025 0.000 1.216 75 R HN 0.429 nan 8.270 nan 0.000 0.533 76 R N 0.739 121.085 120.500 -0.256 0.000 2.080 76 R HA -0.099 4.242 4.340 0.001 0.000 0.236 76 R C 2.147 178.378 176.300 -0.116 0.000 1.137 76 R CA 1.353 57.184 56.100 -0.448 0.000 0.943 76 R CB -0.298 29.537 30.300 -0.775 0.000 0.846 76 R HN 0.109 nan 8.270 nan 0.000 0.431 77 R N 1.575 122.027 120.500 -0.080 0.000 2.097 77 R HA -0.219 4.121 4.340 0.001 0.000 0.236 77 R C 2.421 178.629 176.300 -0.154 0.000 1.135 77 R CA 2.384 58.469 56.100 -0.025 0.000 0.934 77 R CB -0.255 30.071 30.300 0.045 0.000 0.846 77 R HN 0.487 nan 8.270 nan 0.000 0.431 78 E N -0.536 119.543 120.200 -0.202 0.000 2.153 78 E HA -0.200 4.150 4.350 0.001 0.000 0.194 78 E C 2.042 178.008 176.600 -1.057 0.000 0.988 78 E CA 1.425 57.424 56.400 -0.668 0.000 0.811 78 E CB -0.510 28.994 29.700 -0.327 0.000 0.746 78 E HN 0.375 nan 8.360 nan 0.000 0.466 79 C N 0.905 119.950 119.300 -0.425 0.000 2.435 79 C HA 0.028 4.488 4.460 0.001 0.000 0.279 79 C C 2.615 177.540 174.990 -0.108 0.000 1.321 79 C CA 0.224 59.184 59.018 -0.097 0.000 1.752 79 C CB -1.001 26.860 27.740 0.201 0.000 1.959 79 C HN 0.475 nan 8.230 nan 0.000 0.500 80 L N -0.594 120.562 121.223 -0.111 0.000 2.042 80 L HA -0.219 4.121 4.340 0.001 0.000 0.210 80 L C 2.469 179.234 176.870 -0.175 0.000 1.076 80 L CA 1.919 56.661 54.840 -0.163 0.000 0.749 80 L CB -0.675 41.353 42.059 -0.051 0.000 0.893 80 L HN 0.431 nan 8.230 nan 0.000 0.432 81 Y N -0.526 119.478 120.300 -0.495 0.000 2.163 81 Y HA -0.317 4.234 4.550 0.001 0.000 0.288 81 Y C 2.477 178.200 175.900 -0.295 0.000 1.136 81 Y CA 1.670 59.429 58.100 -0.567 0.000 1.147 81 Y CB -0.298 37.379 38.460 -1.304 0.000 0.987 81 Y HN 0.066 nan 8.280 nan 0.000 0.509 82 Y N -0.112 120.120 120.300 -0.113 0.000 2.181 82 Y HA -0.241 4.309 4.550 0.000 0.000 0.288 82 Y C 2.431 178.400 175.900 0.115 0.000 1.146 82 Y CA 1.229 59.353 58.100 0.041 0.000 1.164 82 Y CB -1.285 37.261 38.460 0.143 0.000 0.982 82 Y HN 0.136 nan 8.280 nan 0.000 0.515 83 L N -0.825 120.503 121.223 0.175 0.000 2.042 83 L HA -0.247 4.093 4.340 0.001 0.000 0.210 83 L C 2.320 179.294 176.870 0.173 0.000 1.076 83 L CA 1.862 56.776 54.840 0.123 0.000 0.749 83 L CB -0.933 41.058 42.059 -0.113 0.000 0.893 83 L HN 0.219 nan 8.230 nan 0.000 0.432 84 T N 0.007 114.618 114.554 0.096 0.000 2.746 84 T HA -0.170 4.181 4.350 0.001 0.000 0.267 84 T C 1.893 176.627 174.700 0.057 0.000 1.039 84 T CA 1.426 63.573 62.100 0.078 0.000 1.142 84 T CB -0.210 68.633 68.868 -0.042 0.000 0.866 84 T HN 0.201 nan 8.240 nan 0.000 0.444 85 I N 1.048 121.613 120.570 -0.009 0.000 2.226 85 I HA -0.100 4.070 4.170 0.001 0.000 0.245 85 I C 2.888 179.063 176.117 0.098 0.000 1.100 85 I CA 1.316 62.648 61.300 0.052 0.000 1.374 85 I CB -0.660 37.421 38.000 0.134 0.000 1.057 85 I HN 0.320 nan 8.210 nan 0.000 0.413 86 G N -0.208 108.647 108.800 0.093 0.000 2.402 86 G HA2 -0.220 3.741 3.960 0.001 0.000 0.216 86 G HA3 -0.220 3.741 3.960 0.001 0.000 0.216 86 G C 1.705 176.590 174.900 -0.026 0.000 1.162 86 G CA 0.837 45.921 45.100 -0.026 0.000 0.777 86 G HN 0.396 nan 8.290 nan 0.000 0.539 87 C N -0.739 118.582 119.300 0.035 0.000 2.440 87 C HA 0.009 4.469 4.460 0.001 0.000 0.278 87 C C 2.339 177.290 174.990 -0.065 0.000 1.295 87 C CA 0.626 59.630 59.018 -0.023 0.000 1.738 87 C CB -1.118 26.625 27.740 0.004 0.000 1.987 87 C HN 0.548 nan 8.230 nan 0.000 0.492 88 Y N 2.004 122.270 120.300 -0.056 0.000 2.053 88 Y HA -0.294 4.256 4.550 0.001 0.000 0.277 88 Y C 2.632 178.516 175.900 -0.027 0.000 1.159 88 Y CA 2.352 60.471 58.100 0.033 0.000 1.125 88 Y CB -0.432 38.114 38.460 0.143 0.000 0.969 88 Y HN 0.203 nan 8.280 nan 0.000 0.492 89 K N 0.146 120.665 120.400 0.198 0.000 2.127 89 K HA -0.226 4.095 4.320 0.001 0.000 0.208 89 K C 1.779 178.302 176.600 -0.127 0.000 1.047 89 K CA 1.986 58.271 56.287 -0.003 0.000 0.927 89 K CB -0.424 31.898 32.500 -0.298 0.000 0.716 89 K HN 0.467 nan 8.250 nan 0.000 0.450 90 L N -0.552 120.559 121.223 -0.186 0.000 2.599 90 L HA 0.077 4.417 4.340 0.001 0.000 0.230 90 L C 1.090 177.766 176.870 -0.323 0.000 1.141 90 L CA 0.509 55.219 54.840 -0.217 0.000 0.877 90 L CB 0.142 42.089 42.059 -0.187 0.000 1.009 90 L HN 0.586 nan 8.230 nan 0.000 0.447 91 G N 0.383 108.848 108.800 -0.559 0.000 2.143 91 G HA2 -0.306 3.654 3.960 0.001 0.000 0.248 91 G HA3 -0.306 3.654 3.960 0.001 0.000 0.248 91 G C 0.249 174.517 174.900 -1.052 0.000 0.991 91 G CA 0.139 44.641 45.100 -0.997 0.000 0.689 91 G HN 0.319 nan 8.290 nan 0.000 0.522 92 E N 0.401 120.163 120.200 -0.730 0.000 2.232 92 E HA 0.537 4.888 4.350 0.001 0.000 0.296 92 E C 1.161 177.542 176.600 -0.364 0.000 1.372 92 E CA -0.821 55.321 56.400 -0.429 0.000 1.527 92 E CB -0.470 29.078 29.700 -0.254 0.000 1.424 92 E HN 0.503 nan 8.360 nan 0.000 0.485 93 Y N -0.440 119.792 120.300 -0.113 0.000 2.293 93 Y HA -0.114 4.436 4.550 0.000 0.000 0.291 93 Y C 2.290 178.132 175.900 -0.097 0.000 1.137 93 Y CA 0.787 58.829 58.100 -0.096 0.000 1.202 93 Y CB -0.297 38.102 38.460 -0.102 0.000 0.990 93 Y HN 0.244 nan 8.280 nan 0.000 0.537 94 S N -0.109 115.595 115.700 0.007 0.000 2.368 94 S HA -0.212 4.259 4.470 0.001 0.000 0.225 94 S C 2.036 176.536 174.600 -0.167 0.000 1.030 94 S CA 1.522 59.687 58.200 -0.057 0.000 0.999 94 S CB -0.363 62.798 63.200 -0.065 0.000 0.844 94 S HN 0.423 nan 8.310 nan 0.000 0.459 95 M N 0.978 120.428 119.600 -0.250 0.000 2.077 95 M HA -0.080 4.400 4.480 0.001 0.000 0.261 95 M C 2.515 178.468 176.300 -0.579 0.000 1.070 95 M CA 1.516 56.501 55.300 -0.526 0.000 1.125 95 M CB -0.556 31.770 32.600 -0.457 0.000 1.339 95 M HN 0.376 nan 8.290 nan 0.000 0.409 96 A N 0.691 123.379 122.820 -0.220 0.000 1.908 96 A HA -0.258 4.063 4.320 0.001 0.000 0.218 96 A C 2.085 179.673 177.584 0.007 0.000 1.181 96 A CA 2.309 54.334 52.037 -0.020 0.000 0.627 96 A CB -0.781 18.304 19.000 0.141 0.000 0.818 96 A HN 0.511 nan 8.150 nan 0.000 0.445 97 K N -0.525 119.873 120.400 -0.004 0.000 2.009 97 K HA -0.173 4.147 4.320 0.001 0.000 0.210 97 K C 2.296 178.886 176.600 -0.018 0.000 1.049 97 K CA 1.668 57.960 56.287 0.009 0.000 0.929 97 K CB -0.276 32.230 32.500 0.009 0.000 0.714 97 K HN 0.373 nan 8.250 nan 0.000 0.440 98 R N -0.968 119.471 120.500 -0.103 0.000 2.081 98 R HA -0.151 4.189 4.340 0.001 0.000 0.235 98 R C 2.223 178.551 176.300 0.047 0.000 1.131 98 R CA 1.765 57.816 56.100 -0.081 0.000 0.960 98 R CB -0.279 29.902 30.300 -0.198 0.000 0.856 98 R HN 0.303 nan 8.270 nan 0.000 0.436 99 Y N -0.578 119.708 120.300 -0.022 0.000 2.133 99 Y HA -0.172 4.378 4.550 0.000 0.000 0.287 99 Y C 2.293 178.185 175.900 -0.013 0.000 1.134 99 Y CA 0.509 58.586 58.100 -0.039 0.000 1.133 99 Y CB -1.123 37.296 38.460 -0.069 0.000 0.987 99 Y HN -0.124 nan 8.280 nan 0.000 0.502 100 V N 0.439 120.447 119.914 0.158 0.000 2.720 100 V HA -0.233 3.888 4.120 0.001 0.000 0.256 100 V C 1.624 177.774 176.094 0.093 0.000 1.082 100 V CA 2.052 64.413 62.300 0.101 0.000 1.101 100 V CB -0.437 31.429 31.823 0.072 0.000 0.693 100 V HN 0.311 nan 8.190 nan 0.000 0.479 101 D N -0.145 120.306 120.400 0.085 0.000 2.084 101 D HA -0.062 4.579 4.640 0.001 0.000 0.194 101 D C 1.396 177.743 176.300 0.079 0.000 0.990 101 D CA 1.255 55.297 54.000 0.071 0.000 0.826 101 D CB -0.526 40.306 40.800 0.053 0.000 0.971 101 D HN 0.450 nan 8.370 nan 0.000 0.453 102 T N 0.000 114.612 114.554 0.097 0.000 3.816 102 T HA 0.000 4.350 4.350 0.001 0.000 0.228 102 T CA 0.000 62.158 62.100 0.097 0.000 1.349 102 T CB 0.000 68.939 68.868 0.119 0.000 0.612 102 T HN 0.000 nan 8.240 nan 0.000 0.658