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 2wtp_1_A DATA FIRST_RESID 13 DATA SEQUENCE STATAQAMAK RHATLYGDPA GQSQASRIID VKPGMRYVNV DSGETVAFRA DATA SEQUENCE GEKIVAWTFA QMVRDTSVDL GLLMPDLPGS AGVRVYIDRS DLF 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.599 174.600 -0.002 0.000 1.055 13 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 13 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 14 T N 3.180 117.733 114.554 -0.003 0.000 2.788 14 T HA 0.183 4.533 4.350 -0.001 0.000 0.268 14 T C 2.080 176.780 174.700 -0.000 0.000 1.044 14 T CA 1.708 63.807 62.100 -0.003 0.000 1.139 14 T CB -0.650 68.217 68.868 -0.003 0.000 0.867 14 T HN 0.741 nan 8.240 nan 0.000 0.454 15 A N 1.506 124.327 122.820 0.002 0.000 1.873 15 A HA -0.095 4.224 4.320 -0.001 0.000 0.215 15 A C 2.577 180.164 177.584 0.006 0.000 1.186 15 A CA 1.910 53.950 52.037 0.005 0.000 0.616 15 A CB -1.252 17.752 19.000 0.005 0.000 0.823 15 A HN 0.444 nan 8.150 nan 0.000 0.442 16 T N 0.333 114.890 114.554 0.005 0.000 2.788 16 T HA -0.018 4.331 4.350 -0.001 0.000 0.268 16 T C 2.150 176.854 174.700 0.006 0.000 1.044 16 T CA 1.508 63.611 62.100 0.006 0.000 1.139 16 T CB -0.378 68.493 68.868 0.004 0.000 0.867 16 T HN 0.580 nan 8.240 nan 0.000 0.454 17 A N 1.090 123.911 122.820 0.001 0.000 1.930 17 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 17 A C 2.258 179.843 177.584 0.002 0.000 1.175 17 A CA 1.275 53.310 52.037 -0.003 0.000 0.627 17 A CB -0.572 18.422 19.000 -0.010 0.000 0.815 17 A HN 0.492 nan 8.150 nan 0.000 0.443 18 Q N -0.786 119.016 119.800 0.005 0.000 2.124 18 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 18 Q C 2.333 178.347 176.000 0.022 0.000 0.977 18 Q CA 1.348 57.157 55.803 0.010 0.000 0.850 18 Q CB -0.302 28.441 28.738 0.009 0.000 0.901 18 Q HN 0.710 nan 8.270 nan 0.000 0.429 19 A N 0.074 122.908 122.820 0.022 0.000 1.930 19 A HA -0.109 4.211 4.320 -0.001 0.000 0.215 19 A C 1.941 179.550 177.584 0.041 0.000 1.176 19 A CA 0.895 52.950 52.037 0.031 0.000 0.632 19 A CB -0.169 18.846 19.000 0.024 0.000 0.819 19 A HN 0.232 nan 8.150 nan 0.000 0.445 20 M N -0.382 119.239 119.600 0.035 0.000 2.254 20 M HA -0.011 4.468 4.480 -0.001 0.000 0.265 20 M C 2.452 178.794 176.300 0.070 0.000 1.066 20 M CA 1.332 56.660 55.300 0.046 0.000 1.123 20 M CB -1.329 31.287 32.600 0.026 0.000 1.388 20 M HN 0.483 nan 8.290 nan 0.000 0.425 21 A N 0.365 123.214 122.820 0.049 0.000 1.933 21 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 21 A C 2.320 179.970 177.584 0.110 0.000 1.175 21 A CA 1.932 54.007 52.037 0.064 0.000 0.628 21 A CB -0.618 18.393 19.000 0.019 0.000 0.814 21 A HN 0.501 nan 8.150 nan 0.000 0.444 22 K N -0.516 119.938 120.400 0.089 0.000 2.103 22 K HA -0.096 4.223 4.320 -0.001 0.000 0.204 22 K C 2.246 178.925 176.600 0.132 0.000 1.052 22 K CA 1.012 57.364 56.287 0.109 0.000 0.945 22 K CB -0.178 32.373 32.500 0.084 0.000 0.722 22 K HN 0.420 nan 8.250 nan 0.000 0.443 23 R N -0.568 120.003 120.500 0.118 0.000 2.073 23 R HA -0.182 4.157 4.340 -0.001 0.000 0.234 23 R C 2.409 178.806 176.300 0.162 0.000 1.134 23 R CA 1.926 58.096 56.100 0.118 0.000 0.952 23 R CB -0.514 29.843 30.300 0.096 0.000 0.850 23 R HN 0.396 nan 8.270 nan 0.000 0.433 24 H N 0.450 119.579 119.070 0.098 0.000 2.319 24 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 24 H C 1.838 177.313 175.328 0.245 0.000 1.092 24 H CA 1.991 58.127 56.048 0.147 0.000 1.302 24 H CB -0.150 29.676 29.762 0.106 0.000 1.373 24 H HN 0.258 nan 8.280 nan 0.000 0.497 25 A N -0.715 122.240 122.820 0.225 0.000 1.940 25 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 25 A C 2.456 180.258 177.584 0.364 0.000 1.176 25 A CA 2.037 54.201 52.037 0.211 0.000 0.631 25 A CB -1.041 18.030 19.000 0.118 0.000 0.814 25 A HN 0.576 nan 8.150 nan 0.000 0.446 26 T N 0.554 115.265 114.554 0.262 0.000 2.929 26 T HA -0.055 4.294 4.350 -0.001 0.000 0.271 26 T C 1.502 176.264 174.700 0.104 0.000 1.085 26 T CA 1.193 63.408 62.100 0.191 0.000 1.125 26 T CB -0.389 68.543 68.868 0.106 0.000 0.874 26 T HN 0.420 nan 8.240 nan 0.000 0.494 27 L N -0.565 120.671 121.223 0.022 0.000 2.456 27 L HA 0.011 4.351 4.340 -0.001 0.000 0.224 27 L C 1.241 177.905 176.870 -0.343 0.000 1.148 27 L CA 1.051 55.767 54.840 -0.207 0.000 0.825 27 L CB -0.327 41.495 42.059 -0.396 0.000 0.937 27 L HN 0.335 nan 8.230 nan 0.000 0.450 28 Y N -0.804 119.571 120.300 0.124 0.000 2.481 28 Y HA 0.449 4.998 4.550 -0.002 0.000 0.247 28 Y C 1.189 177.341 175.900 0.420 0.000 1.151 28 Y CA 0.140 58.384 58.100 0.241 0.000 1.238 28 Y CB 0.963 39.532 38.460 0.182 0.000 1.179 28 Y HN 0.094 nan 8.280 nan 0.000 0.524 29 G N -0.617 108.399 108.800 0.359 0.000 2.278 29 G HA2 0.028 3.987 3.960 -0.001 0.000 0.265 29 G HA3 0.028 3.987 3.960 -0.001 0.000 0.265 29 G C -2.069 172.516 174.900 -0.524 0.000 1.329 29 G CA -0.935 44.138 45.100 -0.046 0.000 1.017 29 G HN -0.098 nan 8.290 nan 0.000 0.472 30 D N 0.659 120.263 120.400 -1.326 0.000 2.819 30 D HA 0.523 5.162 4.640 -0.001 0.000 0.232 30 D C -2.769 172.604 176.300 -1.544 0.000 1.160 30 D CA -0.912 52.388 54.000 -1.167 0.000 0.858 30 D CB 2.596 43.066 40.800 -0.549 0.000 1.610 30 D HN 0.138 nan 8.370 nan 0.000 0.481 31 P HA 0.199 nan 4.420 nan 0.000 0.265 31 P C -1.093 176.040 177.300 -0.278 0.000 1.187 31 P CA 0.081 62.950 63.100 -0.385 0.000 0.766 31 P CB 0.652 32.295 31.700 -0.095 0.000 0.820 32 A N 2.436 125.184 122.820 -0.120 0.000 2.485 32 A HA 0.782 5.102 4.320 -0.001 0.000 0.292 32 A C -0.123 177.459 177.584 -0.003 0.000 1.147 32 A CA -0.461 51.529 52.037 -0.079 0.000 0.750 32 A CB 1.284 20.244 19.000 -0.067 0.000 1.331 32 A HN 0.523 nan 8.150 nan 0.000 0.419 33 G N -0.885 107.911 108.800 -0.007 0.000 2.377 33 G HA2 0.417 4.376 3.960 -0.001 0.000 0.299 33 G HA3 0.417 4.376 3.960 -0.001 0.000 0.299 33 G C 0.456 175.371 174.900 0.026 0.000 1.150 33 G CA 0.057 45.165 45.100 0.014 0.000 0.847 33 G HN 0.879 nan 8.290 nan 0.000 0.501 34 Q N 1.132 120.954 119.800 0.036 0.000 2.248 34 Q HA -0.201 4.138 4.340 -0.001 0.000 0.208 34 Q C 2.337 178.349 176.000 0.020 0.000 0.984 34 Q CA 2.010 57.833 55.803 0.034 0.000 0.875 34 Q CB -0.083 28.677 28.738 0.036 0.000 0.910 34 Q HN 0.685 nan 8.270 nan 0.000 0.433 35 S N -0.774 114.935 115.700 0.014 0.000 2.507 35 S HA -0.055 4.414 4.470 -0.001 0.000 0.235 35 S C 1.436 176.040 174.600 0.007 0.000 0.988 35 S CA 0.480 58.685 58.200 0.009 0.000 0.944 35 S CB 0.208 63.412 63.200 0.006 0.000 0.762 35 S HN 0.349 nan 8.310 nan 0.000 0.526 36 Q N 0.546 120.350 119.800 0.007 0.000 2.282 36 Q HA 0.476 4.815 4.340 -0.001 0.000 0.206 36 Q C 0.506 176.514 176.000 0.014 0.000 0.878 36 Q CA 0.255 56.062 55.803 0.006 0.000 0.944 36 Q CB 0.709 29.445 28.738 -0.002 0.000 1.100 36 Q HN 0.691 nan 8.270 nan 0.000 0.509 37 A N 1.024 123.855 122.820 0.018 0.000 2.371 37 A HA 0.286 4.605 4.320 -0.001 0.000 0.257 37 A C 1.109 178.699 177.584 0.011 0.000 1.089 37 A CA 0.062 52.112 52.037 0.021 0.000 0.794 37 A CB 0.481 19.490 19.000 0.016 0.000 1.029 37 A HN 0.248 nan 8.150 nan 0.000 0.488 38 S N 0.696 116.405 115.700 0.014 0.000 2.524 38 S HA 0.230 4.699 4.470 -0.001 0.000 0.216 38 S C 0.575 175.170 174.600 -0.009 0.000 0.987 38 S CA 0.205 58.409 58.200 0.007 0.000 0.909 38 S CB -0.245 62.965 63.200 0.018 0.000 0.781 38 S HN 0.949 nan 8.310 nan 0.000 0.521 39 R N -0.438 120.046 120.500 -0.027 0.000 2.716 39 R HA 0.672 5.012 4.340 -0.001 0.000 0.271 39 R C -2.019 174.229 176.300 -0.087 0.000 1.028 39 R CA -1.007 55.063 56.100 -0.050 0.000 0.883 39 R CB 0.633 30.900 30.300 -0.055 0.000 1.250 39 R HN 0.124 nan 8.270 nan 0.000 0.465 40 I N 2.062 122.581 120.570 -0.085 0.000 2.389 40 I HA 0.400 4.569 4.170 -0.001 0.000 0.288 40 I C -0.403 175.643 176.117 -0.119 0.000 0.999 40 I CA -0.931 60.306 61.300 -0.105 0.000 1.129 40 I CB 1.953 39.926 38.000 -0.045 0.000 1.288 40 I HN 0.415 nan 8.210 nan 0.000 0.444 41 I N 5.383 125.833 120.570 -0.201 0.000 2.321 41 I HA 0.195 4.365 4.170 -0.001 0.000 0.291 41 I C -0.500 175.619 176.117 0.003 0.000 0.998 41 I CA -0.675 60.552 61.300 -0.121 0.000 1.227 41 I CB 1.090 38.966 38.000 -0.206 0.000 1.368 41 I HN 0.437 nan 8.210 nan 0.000 0.466 42 D N 6.437 126.849 120.400 0.020 0.000 2.348 42 D HA 0.119 4.759 4.640 -0.001 0.000 0.253 42 D C -0.215 176.132 176.300 0.077 0.000 1.161 42 D CA -0.008 54.020 54.000 0.048 0.000 0.876 42 D CB 1.833 42.646 40.800 0.022 0.000 1.160 42 D HN 0.053 nan 8.370 nan 0.000 0.459 43 V N 4.691 124.665 119.914 0.100 0.000 2.320 43 V HA 0.108 4.227 4.120 -0.001 0.000 0.265 43 V C 0.471 176.592 176.094 0.046 0.000 1.048 43 V CA -0.384 61.971 62.300 0.091 0.000 0.865 43 V CB 0.388 32.277 31.823 0.109 0.000 1.043 43 V HN 0.225 nan 8.190 nan 0.000 0.474 44 K N 5.281 125.699 120.400 0.029 0.000 2.156 44 K HA 0.556 4.875 4.320 -0.001 0.000 0.250 44 K C -2.636 173.968 176.600 0.008 0.000 0.955 44 K CA -2.673 53.623 56.287 0.014 0.000 0.855 44 K CB 1.704 34.208 32.500 0.007 0.000 1.101 44 K HN 0.190 nan 8.250 nan 0.000 0.434 45 P HA 0.019 nan 4.420 nan 0.000 0.262 45 P C 0.614 177.913 177.300 -0.002 0.000 1.182 45 P CA 1.050 64.151 63.100 0.001 0.000 0.761 45 P CB 0.414 32.114 31.700 0.001 0.000 0.795 46 G N 2.562 111.361 108.800 -0.002 0.000 2.254 46 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.225 46 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.225 46 G C 0.282 175.179 174.900 -0.006 0.000 1.003 46 G CA 0.037 45.136 45.100 -0.003 0.000 0.622 46 G HN 0.623 nan 8.290 nan 0.000 0.507 47 M N 1.447 121.042 119.600 -0.008 0.000 2.251 47 M HA 0.419 4.898 4.480 -0.001 0.000 0.343 47 M C 1.453 177.752 176.300 -0.002 0.000 1.245 47 M CA 0.347 55.636 55.300 -0.018 0.000 1.061 47 M CB 0.474 33.069 32.600 -0.009 0.000 1.723 47 M HN 0.195 nan 8.290 nan 0.000 0.449 48 R N 3.641 124.139 120.500 -0.004 0.000 2.194 48 R HA 0.207 4.547 4.340 -0.001 0.000 0.194 48 R C -0.555 175.845 176.300 0.167 0.000 0.985 48 R CA 0.763 56.907 56.100 0.075 0.000 1.104 48 R CB 0.360 30.733 30.300 0.123 0.000 1.092 48 R HN 0.861 nan 8.270 nan 0.000 0.555 49 Y N -2.936 117.375 120.300 0.018 0.000 2.638 49 Y HA 0.711 5.260 4.550 -0.001 0.000 0.335 49 Y C -1.153 174.771 175.900 0.040 0.000 1.155 49 Y CA -1.406 56.712 58.100 0.030 0.000 1.046 49 Y CB 1.284 39.767 38.460 0.040 0.000 1.303 49 Y HN -0.246 nan 8.280 nan 0.000 0.460 50 V N 1.808 121.846 119.914 0.206 0.000 3.078 50 V HA 0.585 4.704 4.120 -0.001 0.000 0.311 50 V C -1.680 174.559 176.094 0.243 0.000 1.138 50 V CA -0.884 61.493 62.300 0.129 0.000 1.007 50 V CB 2.322 34.227 31.823 0.138 0.000 1.045 50 V HN 0.910 nan 8.190 nan 0.000 0.432 51 N N 2.717 121.513 118.700 0.160 0.000 2.400 51 N HA 0.662 5.401 4.740 -0.001 0.000 0.288 51 N C -0.712 174.826 175.510 0.046 0.000 1.024 51 N CA -0.130 53.002 53.050 0.137 0.000 0.894 51 N CB 1.792 40.333 38.487 0.090 0.000 1.173 51 N HN 0.764 nan 8.380 nan 0.000 0.487 52 V N -1.227 118.677 119.914 -0.017 0.000 3.001 52 V HA 0.629 4.748 4.120 -0.001 0.000 0.314 52 V C -0.472 175.599 176.094 -0.039 0.000 1.099 52 V CA -0.992 61.246 62.300 -0.102 0.000 0.989 52 V CB 2.377 33.949 31.823 -0.419 0.000 1.040 52 V HN 0.320 nan 8.190 nan 0.000 0.434 53 D N 1.967 122.378 120.400 0.019 0.000 2.283 53 D HA 0.403 5.043 4.640 -0.001 0.000 0.248 53 D C 0.388 176.762 176.300 0.122 0.000 1.072 53 D CA 0.153 54.196 54.000 0.073 0.000 0.929 53 D CB 1.734 42.584 40.800 0.084 0.000 1.182 53 D HN 0.993 nan 8.370 nan 0.000 0.433 54 S N -0.237 115.547 115.700 0.140 0.000 2.563 54 S HA 0.299 4.769 4.470 -0.001 0.000 0.294 54 S C 1.390 176.104 174.600 0.190 0.000 1.279 54 S CA 0.038 58.354 58.200 0.193 0.000 1.069 54 S CB 0.698 64.002 63.200 0.174 0.000 0.828 54 S HN 0.825 nan 8.310 nan 0.000 0.497 55 G N 1.177 110.114 108.800 0.227 0.000 2.205 55 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.261 55 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.261 55 G C -0.074 174.934 174.900 0.179 0.000 0.980 55 G CA 0.371 45.569 45.100 0.162 0.000 0.632 55 G HN 0.981 nan 8.290 nan 0.000 0.533 56 E N 0.968 121.322 120.200 0.256 0.000 2.373 56 E HA 0.450 4.799 4.350 -0.001 0.000 0.267 56 E C -0.310 176.473 176.600 0.306 0.000 1.032 56 E CA 0.230 56.775 56.400 0.241 0.000 0.889 56 E CB 0.353 30.190 29.700 0.227 0.000 0.984 56 E HN 0.130 nan 8.360 nan 0.000 0.425 57 T N 3.463 118.130 114.554 0.188 0.000 2.756 57 T HA 0.394 4.743 4.350 -0.001 0.000 0.290 57 T C -0.876 173.915 174.700 0.153 0.000 0.985 57 T CA -0.583 61.611 62.100 0.157 0.000 0.955 57 T CB 0.970 69.876 68.868 0.064 0.000 0.930 57 T HN 0.191 nan 8.240 nan 0.000 0.451 58 V N 2.437 122.480 119.914 0.214 0.000 2.656 58 V HA 0.817 4.937 4.120 -0.001 0.000 0.307 58 V C -0.064 176.014 176.094 -0.027 0.000 1.051 58 V CA -1.104 61.220 62.300 0.040 0.000 0.893 58 V CB 1.880 33.718 31.823 0.025 0.000 0.999 58 V HN 1.021 nan 8.190 nan 0.000 0.426 59 A N 4.095 126.823 122.820 -0.153 0.000 2.312 59 A HA 0.916 5.235 4.320 -0.001 0.000 0.326 59 A C -1.156 176.269 177.584 -0.265 0.000 1.172 59 A CA -0.281 51.717 52.037 -0.064 0.000 0.821 59 A CB 0.574 19.574 19.000 -0.001 0.000 1.166 59 A HN 0.619 nan 8.150 nan 0.000 0.493 60 F N 0.816 120.823 119.950 0.095 0.000 2.482 60 F HA 0.631 5.158 4.527 -0.000 0.000 0.331 60 F C 0.577 176.407 175.800 0.049 0.000 1.115 60 F CA -0.298 57.744 58.000 0.071 0.000 0.955 60 F CB 2.060 41.102 39.000 0.071 0.000 1.136 60 F HN 0.640 nan 8.300 nan 0.000 0.452 61 R N 2.030 122.642 120.500 0.187 0.000 2.562 61 R HA 0.867 5.206 4.340 -0.001 0.000 0.298 61 R C -1.592 174.768 176.300 0.100 0.000 0.961 61 R CA -0.739 55.429 56.100 0.114 0.000 0.881 61 R CB 1.567 31.905 30.300 0.063 0.000 1.159 61 R HN 0.779 nan 8.270 nan 0.000 0.450 62 A N 3.286 126.152 122.820 0.076 0.000 2.340 62 A HA 0.614 4.933 4.320 -0.001 0.000 0.297 62 A C 0.541 178.148 177.584 0.039 0.000 1.195 62 A CA 0.058 52.127 52.037 0.053 0.000 0.769 62 A CB 1.080 20.107 19.000 0.045 0.000 1.163 62 A HN 1.060 nan 8.150 nan 0.000 0.472 63 G N 2.032 110.851 108.800 0.031 0.000 2.602 63 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.310 63 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.310 63 G C 0.446 175.362 174.900 0.026 0.000 1.183 63 G CA 0.757 45.871 45.100 0.024 0.000 0.979 63 G HN 0.754 nan 8.290 nan 0.000 0.545 64 E N 1.179 121.394 120.200 0.025 0.000 2.538 64 E HA 0.175 4.524 4.350 -0.001 0.000 0.207 64 E C 0.860 177.479 176.600 0.031 0.000 1.002 64 E CA -0.040 56.375 56.400 0.026 0.000 0.952 64 E CB 0.674 30.386 29.700 0.020 0.000 1.031 64 E HN 0.534 nan 8.360 nan 0.000 0.476 65 K N 1.546 121.968 120.400 0.036 0.000 2.258 65 K HA 0.345 4.665 4.320 -0.001 0.000 0.284 65 K C -0.529 176.108 176.600 0.061 0.000 1.051 65 K CA -0.125 56.188 56.287 0.044 0.000 0.923 65 K CB 0.486 33.010 32.500 0.041 0.000 1.046 65 K HN -0.090 nan 8.250 nan 0.000 0.474 66 I N 4.458 125.068 120.570 0.067 0.000 2.436 66 I HA 0.287 4.457 4.170 -0.001 0.000 0.289 66 I C -0.963 175.219 176.117 0.107 0.000 1.010 66 I CA -1.140 60.213 61.300 0.089 0.000 1.098 66 I CB 2.094 40.134 38.000 0.066 0.000 1.266 66 I HN 0.253 nan 8.210 nan 0.000 0.434 67 V N 4.973 124.983 119.914 0.160 0.000 2.588 67 V HA 0.766 4.886 4.120 -0.001 0.000 0.304 67 V C -0.085 176.176 176.094 0.278 0.000 1.042 67 V CA -0.493 61.916 62.300 0.182 0.000 0.877 67 V CB 1.782 33.699 31.823 0.157 0.000 0.996 67 V HN 0.835 nan 8.190 nan 0.000 0.425 68 A N 4.556 127.524 122.820 0.248 0.000 2.330 68 A HA 0.934 5.253 4.320 -0.001 0.000 0.329 68 A C -1.307 176.488 177.584 0.352 0.000 1.135 68 A CA -0.607 51.602 52.037 0.287 0.000 0.817 68 A CB 1.869 20.957 19.000 0.147 0.000 1.269 68 A HN 0.923 nan 8.150 nan 0.000 0.469 69 W N 0.812 122.162 121.300 0.082 0.000 3.138 69 W HA 0.482 5.142 4.660 -0.001 0.000 0.331 69 W C -1.582 174.835 176.519 -0.169 0.000 1.166 69 W CA -0.238 57.041 57.345 -0.110 0.000 1.212 69 W CB 2.274 31.594 29.460 -0.232 0.000 1.399 69 W HN 0.622 nan 8.180 nan 0.000 0.514 70 T N 5.306 119.497 114.554 -0.606 0.000 2.756 70 T HA 0.349 4.699 4.350 -0.001 0.000 0.290 70 T C -0.424 174.008 174.700 -0.447 0.000 0.985 70 T CA -0.206 61.687 62.100 -0.346 0.000 0.955 70 T CB 0.315 69.032 68.868 -0.253 0.000 0.930 70 T HN 0.108 nan 8.240 nan 0.000 0.451 71 F N 2.319 122.378 119.950 0.181 0.000 2.471 71 F HA 0.490 5.016 4.527 -0.002 0.000 0.353 71 F C 1.249 177.144 175.800 0.158 0.000 1.113 71 F CA -0.635 57.542 58.000 0.295 0.000 1.262 71 F CB 0.377 39.578 39.000 0.335 0.000 1.146 71 F HN 0.618 nan 8.300 nan 0.000 0.578 72 A N 2.490 125.505 122.820 0.325 0.000 2.346 72 A HA 0.214 4.533 4.320 -0.001 0.000 0.255 72 A C -0.102 177.604 177.584 0.204 0.000 1.113 72 A CA -0.581 51.566 52.037 0.184 0.000 0.798 72 A CB 0.179 19.262 19.000 0.137 0.000 1.073 72 A HN 0.637 nan 8.150 nan 0.000 0.502 73 Q N 0.709 120.604 119.800 0.158 0.000 2.390 73 Q HA 0.322 4.662 4.340 -0.001 0.000 0.249 73 Q C -0.838 175.342 176.000 0.301 0.000 0.996 73 Q CA -0.020 55.908 55.803 0.208 0.000 0.899 73 Q CB 1.104 29.918 28.738 0.126 0.000 1.216 73 Q HN 0.556 nan 8.270 nan 0.000 0.465 74 M N 1.910 121.659 119.600 0.247 0.000 2.264 74 M HA 0.145 4.625 4.480 -0.001 0.000 0.352 74 M C 1.275 177.537 176.300 -0.063 0.000 1.173 74 M CA -0.546 54.819 55.300 0.108 0.000 1.075 74 M CB 1.360 33.996 32.600 0.060 0.000 1.621 74 M HN 0.358 nan 8.290 nan 0.000 0.457 75 V N 4.252 123.915 119.914 -0.418 0.000 2.667 75 V HA -0.067 4.052 4.120 -0.001 0.000 0.252 75 V C 0.937 176.776 176.094 -0.424 0.000 1.065 75 V CA 1.530 63.267 62.300 -0.939 0.000 1.083 75 V CB -0.169 31.084 31.823 -0.949 0.000 0.692 75 V HN 0.908 nan 8.190 nan 0.000 0.468 76 R N -0.824 119.539 120.500 -0.228 0.000 2.836 76 R HA 0.459 4.798 4.340 -0.001 0.000 0.269 76 R C -1.306 174.942 176.300 -0.086 0.000 1.010 76 R CA -0.938 55.085 56.100 -0.128 0.000 0.930 76 R CB 0.588 30.821 30.300 -0.112 0.000 1.218 76 R HN -0.004 nan 8.270 nan 0.000 0.473 77 D N 0.922 121.284 120.400 -0.063 0.000 2.488 77 D HA 0.182 4.821 4.640 -0.001 0.000 0.238 77 D C -0.343 175.822 176.300 -0.225 0.000 1.138 77 D CA 0.953 54.875 54.000 -0.129 0.000 0.873 77 D CB 1.187 41.943 40.800 -0.072 0.000 1.183 77 D HN 0.513 nan 8.370 nan 0.000 0.458 78 T N -0.614 113.752 114.554 -0.312 0.000 2.821 78 T HA 0.589 4.938 4.350 -0.001 0.000 0.306 78 T C -1.254 173.269 174.700 -0.295 0.000 1.313 78 T CA -0.668 61.308 62.100 -0.207 0.000 1.012 78 T CB 1.031 69.915 68.868 0.026 0.000 1.298 78 T HN 0.338 nan 8.240 nan 0.000 0.502 79 S N 0.959 116.541 115.700 -0.197 0.000 2.634 79 S HA 0.912 5.381 4.470 -0.001 0.000 0.296 79 S C -1.150 173.291 174.600 -0.266 0.000 1.104 79 S CA -0.686 57.387 58.200 -0.211 0.000 0.920 79 S CB 1.692 64.782 63.200 -0.182 0.000 1.111 79 S HN 0.979 nan 8.310 nan 0.000 0.493 80 V N 0.653 120.366 119.914 -0.336 0.000 3.087 80 V HA 0.471 4.591 4.120 -0.001 0.000 0.306 80 V C -1.510 174.425 176.094 -0.265 0.000 1.187 80 V CA -0.803 61.207 62.300 -0.484 0.000 0.999 80 V CB 2.033 33.195 31.823 -1.102 0.000 1.049 80 V HN 1.130 nan 8.190 nan 0.000 0.431 81 D N 3.159 123.438 120.400 -0.201 0.000 2.351 81 D HA 0.086 4.725 4.640 -0.001 0.000 0.251 81 D C 0.818 176.987 176.300 -0.219 0.000 1.137 81 D CA -0.156 53.748 54.000 -0.160 0.000 0.879 81 D CB 1.853 42.584 40.800 -0.116 0.000 1.181 81 D HN 0.559 nan 8.370 nan 0.000 0.448 82 L N 4.788 125.871 121.223 -0.234 0.000 2.191 82 L HA 0.023 4.363 4.340 -0.001 0.000 0.212 82 L C 2.204 178.891 176.870 -0.305 0.000 1.103 82 L CA 1.881 56.507 54.840 -0.356 0.000 0.769 82 L CB -0.532 41.292 42.059 -0.391 0.000 0.908 82 L HN 0.635 nan 8.230 nan 0.000 0.438 83 G N -0.922 107.757 108.800 -0.202 0.000 2.509 83 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.218 83 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.218 83 G C 1.468 176.283 174.900 -0.142 0.000 1.124 83 G CA 0.857 45.866 45.100 -0.151 0.000 0.776 83 G HN 0.452 nan 8.290 nan 0.000 0.547 84 L N -0.400 120.729 121.223 -0.157 0.000 2.249 84 L HA 0.214 4.553 4.340 -0.001 0.000 0.207 84 L C 2.668 179.432 176.870 -0.177 0.000 1.090 84 L CA 0.095 54.870 54.840 -0.109 0.000 0.802 84 L CB -0.231 41.816 42.059 -0.021 0.000 0.947 84 L HN 0.157 nan 8.230 nan 0.000 0.453 85 L N -0.015 120.989 121.223 -0.366 0.000 2.056 85 L HA -0.074 4.265 4.340 -0.001 0.000 0.207 85 L C 1.251 177.870 176.870 -0.418 0.000 1.078 85 L CA 1.110 55.549 54.840 -0.668 0.000 0.749 85 L CB -0.190 41.137 42.059 -1.220 0.000 0.901 85 L HN 0.383 nan 8.230 nan 0.000 0.433 86 M N -1.984 117.440 119.600 -0.294 0.000 2.353 86 M HA 0.326 4.805 4.480 -0.001 0.000 0.218 86 M C -2.357 173.884 176.300 -0.099 0.000 1.044 86 M CA -1.471 53.740 55.300 -0.147 0.000 0.615 86 M CB 1.128 33.649 32.600 -0.131 0.000 1.531 86 M HN -0.272 nan 8.290 nan 0.000 0.378 87 P HA -0.090 nan 4.420 nan 0.000 0.222 87 P C 0.172 177.455 177.300 -0.028 0.000 1.147 87 P CA 1.212 64.282 63.100 -0.050 0.000 0.790 87 P CB 0.115 31.796 31.700 -0.033 0.000 0.780 88 D N -0.790 119.602 120.400 -0.014 0.000 2.339 88 D HA 0.063 4.703 4.640 -0.001 0.000 0.217 88 D C 0.485 176.787 176.300 0.003 0.000 1.050 88 D CA 0.062 54.062 54.000 0.000 0.000 0.856 88 D CB -0.097 40.711 40.800 0.014 0.000 0.922 88 D HN 0.165 nan 8.370 nan 0.000 0.518 89 L N 2.050 123.268 121.223 -0.007 0.000 2.261 89 L HA 0.338 4.677 4.340 -0.001 0.000 0.289 89 L C -2.514 174.352 176.870 -0.007 0.000 1.059 89 L CA -1.711 53.131 54.840 0.003 0.000 0.816 89 L CB 0.967 43.028 42.059 0.003 0.000 1.191 89 L HN -0.313 nan 8.230 nan 0.000 0.431 90 P HA 0.274 nan 4.420 nan 0.000 0.268 90 P C 0.591 177.889 177.300 -0.003 0.000 1.204 90 P CA 0.584 63.683 63.100 -0.002 0.000 0.768 90 P CB 0.906 32.610 31.700 0.005 0.000 0.842 91 G N 2.297 111.090 108.800 -0.012 0.000 2.176 91 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.253 91 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.253 91 G C 1.248 176.133 174.900 -0.025 0.000 0.979 91 G CA 0.572 45.665 45.100 -0.012 0.000 0.641 91 G HN 0.578 nan 8.290 nan 0.000 0.530 92 S N -0.075 115.598 115.700 -0.045 0.000 2.406 92 S HA 0.499 4.968 4.470 -0.001 0.000 0.228 92 S C 1.566 176.112 174.600 -0.091 0.000 1.020 92 S CA 1.450 59.599 58.200 -0.086 0.000 0.965 92 S CB -0.052 63.070 63.200 -0.130 0.000 0.798 92 S HN 1.968 nan 8.310 nan 0.000 0.488 93 A N 0.899 123.677 122.820 -0.070 0.000 2.488 93 A HA 0.551 4.870 4.320 -0.001 0.000 0.249 93 A C 1.458 179.011 177.584 -0.051 0.000 1.083 93 A CA 0.117 52.114 52.037 -0.067 0.000 0.768 93 A CB -0.832 18.136 19.000 -0.054 0.000 1.017 93 A HN 1.538 nan 8.150 nan 0.000 0.496 94 G N 1.108 109.877 108.800 -0.052 0.000 2.194 94 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.236 94 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.236 94 G C 0.177 175.065 174.900 -0.019 0.000 0.987 94 G CA 0.063 45.144 45.100 -0.031 0.000 0.635 94 G HN 1.392 nan 8.290 nan 0.000 0.520 95 V N 1.589 121.483 119.914 -0.034 0.000 2.432 95 V HA 0.545 4.665 4.120 -0.001 0.000 0.271 95 V C 0.842 176.924 176.094 -0.019 0.000 1.046 95 V CA -0.363 61.929 62.300 -0.013 0.000 0.945 95 V CB 1.336 33.143 31.823 -0.028 0.000 0.992 95 V HN 0.443 nan 8.190 nan 0.000 0.471 96 R N 3.760 124.284 120.500 0.039 0.000 2.312 96 R HA 0.593 4.932 4.340 -0.001 0.000 0.311 96 R C -1.129 175.215 176.300 0.074 0.000 1.004 96 R CA -0.437 55.679 56.100 0.028 0.000 0.902 96 R CB 1.492 31.822 30.300 0.050 0.000 1.073 96 R HN 0.562 nan 8.270 nan 0.000 0.457 97 V N 5.719 125.632 119.914 -0.000 0.000 2.383 97 V HA 0.152 4.271 4.120 -0.001 0.000 0.275 97 V C -0.642 175.462 176.094 0.016 0.000 1.036 97 V CA -0.552 61.762 62.300 0.023 0.000 0.889 97 V CB 0.876 32.672 31.823 -0.045 0.000 0.985 97 V HN 0.665 nan 8.190 nan 0.000 0.459 98 Y N 5.982 126.264 120.300 -0.030 0.000 2.383 98 Y HA 0.575 5.124 4.550 -0.001 0.000 0.344 98 Y C 0.037 175.892 175.900 -0.076 0.000 0.986 98 Y CA -0.432 57.640 58.100 -0.047 0.000 1.175 98 Y CB 0.883 39.319 38.460 -0.040 0.000 1.152 98 Y HN 0.545 nan 8.280 nan 0.000 0.511 99 I N 6.199 126.676 120.570 -0.154 0.000 2.328 99 I HA 0.151 4.320 4.170 -0.001 0.000 0.287 99 I C -0.373 175.741 176.117 -0.004 0.000 1.012 99 I CA -0.674 60.589 61.300 -0.062 0.000 1.195 99 I CB 0.980 38.986 38.000 0.010 0.000 1.350 99 I HN 0.608 nan 8.210 nan 0.000 0.464 100 D N 5.971 126.443 120.400 0.120 0.000 2.372 100 D HA 0.110 4.750 4.640 -0.001 0.000 0.243 100 D C 0.351 176.709 176.300 0.097 0.000 1.121 100 D CA -0.284 53.804 54.000 0.147 0.000 0.898 100 D CB 0.846 41.735 40.800 0.148 0.000 1.202 100 D HN 0.476 nan 8.370 nan 0.000 0.428 101 R N 1.476 122.026 120.500 0.082 0.000 2.694 101 R HA 0.231 4.570 4.340 -0.001 0.000 0.268 101 R C -0.007 176.368 176.300 0.125 0.000 1.061 101 R CA -0.626 55.517 56.100 0.071 0.000 1.133 101 R CB 0.448 30.762 30.300 0.023 0.000 1.020 101 R HN 0.266 nan 8.270 nan 0.000 0.475 102 S N 0.280 116.099 115.700 0.199 0.000 2.565 102 S HA -0.015 4.454 4.470 -0.001 0.000 0.276 102 S C 0.584 175.327 174.600 0.238 0.000 1.326 102 S CA -0.495 57.853 58.200 0.248 0.000 1.045 102 S CB 0.784 64.219 63.200 0.390 0.000 0.918 102 S HN 0.803 nan 8.310 nan 0.000 0.505 103 D N 4.245 124.730 120.400 0.143 0.000 2.363 103 D HA -0.059 4.580 4.640 -0.001 0.000 0.226 103 D C 1.295 177.640 176.300 0.074 0.000 1.020 103 D CA 0.526 54.590 54.000 0.107 0.000 0.892 103 D CB -0.275 40.565 40.800 0.066 0.000 0.900 103 D HN 0.566 nan 8.370 nan 0.000 0.531 104 L N -1.109 120.133 121.223 0.032 0.000 2.554 104 L HA 0.164 4.503 4.340 -0.001 0.000 0.226 104 L C 0.536 177.267 176.870 -0.232 0.000 1.137 104 L CA 0.024 54.779 54.840 -0.141 0.000 0.863 104 L CB -0.280 41.620 42.059 -0.265 0.000 0.985 104 L HN -0.109 nan 8.230 nan 0.000 0.451 105 F N 0.000 119.957 119.950 0.011 0.000 2.286 105 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 105 F CA 0.000 58.005 58.000 0.008 0.000 1.383 105 F CB 0.000 39.005 39.000 0.008 0.000 1.145 105 F HN 0.000 nan 8.300 nan 0.000 0.574