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 3kik_1_D DATA FIRST_RESID 5 DATA SEQUENCE TAQLKSQIQQ YLVESGNYEL ISNELKARLL QEGWVDKVKD LTKSEMNINE DATA SEQUENCE STNFTQILST VEPKALEMVS DSTRETVLKQ IREFLEEIVD TQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.702 174.700 0.004 0.000 1.109 5 T CA 0.000 62.102 62.100 0.004 0.000 1.349 5 T CB 0.000 68.871 68.868 0.006 0.000 0.612 6 A N 1.690 124.512 122.820 0.002 0.000 1.873 6 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 6 A C 2.069 179.653 177.584 0.001 0.000 1.186 6 A CA 2.060 54.097 52.037 -0.000 0.000 0.616 6 A CB -1.028 17.971 19.000 -0.002 0.000 0.823 6 A HN 0.913 nan 8.150 nan 0.000 0.442 7 Q N -0.484 119.318 119.800 0.003 0.000 2.135 7 Q HA -0.156 4.183 4.340 -0.000 0.000 0.204 7 Q C 1.899 177.906 176.000 0.011 0.000 0.981 7 Q CA 1.557 57.363 55.803 0.005 0.000 0.856 7 Q CB -0.608 28.135 28.738 0.008 0.000 0.902 7 Q HN 0.557 nan 8.270 nan 0.000 0.425 8 L N 0.514 121.745 121.223 0.015 0.000 2.109 8 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 8 L C 1.588 178.472 176.870 0.023 0.000 1.086 8 L CA 1.739 56.593 54.840 0.023 0.000 0.760 8 L CB -0.219 41.852 42.059 0.020 0.000 0.910 8 L HN 0.026 nan 8.230 nan 0.000 0.437 9 K N -1.085 119.322 120.400 0.012 0.000 2.026 9 K HA -0.155 4.164 4.320 -0.000 0.000 0.208 9 K C 2.314 178.916 176.600 0.003 0.000 1.048 9 K CA 1.593 57.884 56.287 0.007 0.000 0.929 9 K CB -0.456 32.044 32.500 -0.001 0.000 0.713 9 K HN 0.349 nan 8.250 nan 0.000 0.439 10 S N 0.652 116.349 115.700 -0.004 0.000 2.368 10 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 10 S C 2.055 176.640 174.600 -0.025 0.000 1.029 10 S CA 1.047 59.236 58.200 -0.017 0.000 0.988 10 S CB -0.048 63.139 63.200 -0.020 0.000 0.838 10 S HN 0.201 nan 8.310 nan 0.000 0.462 11 Q N 0.581 120.380 119.800 -0.003 0.000 2.030 11 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 11 Q C 2.228 178.274 176.000 0.076 0.000 0.986 11 Q CA 1.366 57.177 55.803 0.014 0.000 0.843 11 Q CB -0.482 28.302 28.738 0.078 0.000 0.904 11 Q HN 0.514 nan 8.270 nan 0.000 0.420 12 I N 0.728 121.357 120.570 0.098 0.000 2.315 12 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 12 I C 2.444 178.609 176.117 0.081 0.000 1.117 12 I CA 1.203 62.579 61.300 0.127 0.000 1.404 12 I CB -0.939 37.104 38.000 0.071 0.000 1.071 12 I HN 0.376 nan 8.210 nan 0.000 0.419 13 Q N 0.575 120.388 119.800 0.022 0.000 2.167 13 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 13 Q C 2.167 178.148 176.000 -0.031 0.000 0.970 13 Q CA 1.287 57.084 55.803 -0.010 0.000 0.855 13 Q CB 0.138 28.860 28.738 -0.026 0.000 0.911 13 Q HN 0.526 nan 8.270 nan 0.000 0.438 14 Q N -0.724 119.037 119.800 -0.065 0.000 2.030 14 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 14 Q C 1.697 177.626 176.000 -0.118 0.000 0.986 14 Q CA 1.733 57.454 55.803 -0.137 0.000 0.843 14 Q CB -0.109 28.466 28.738 -0.271 0.000 0.904 14 Q HN 0.468 nan 8.270 nan 0.000 0.420 15 Y N 0.256 120.557 120.300 0.002 0.000 2.352 15 Y HA -0.122 4.428 4.550 0.000 0.000 0.292 15 Y C 1.923 177.818 175.900 -0.008 0.000 1.136 15 Y CA 0.718 58.820 58.100 0.004 0.000 1.227 15 Y CB -0.089 38.373 38.460 0.003 0.000 0.991 15 Y HN 0.096 nan 8.280 nan 0.000 0.545 16 L N -1.586 119.706 121.223 0.116 0.000 2.156 16 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 16 L C 2.134 178.997 176.870 -0.010 0.000 1.095 16 L CA 0.550 55.414 54.840 0.039 0.000 0.770 16 L CB -0.526 41.535 42.059 0.003 0.000 0.914 16 L HN 0.051 nan 8.230 nan 0.000 0.439 17 V N -0.353 119.537 119.914 -0.040 0.000 2.379 17 V HA -0.225 3.894 4.120 -0.000 0.000 0.245 17 V C 2.294 178.370 176.094 -0.029 0.000 1.044 17 V CA 1.556 63.786 62.300 -0.116 0.000 1.036 17 V CB -0.426 31.276 31.823 -0.202 0.000 0.664 17 V HN 0.432 nan 8.190 nan 0.000 0.453 18 E N -0.031 120.201 120.200 0.053 0.000 2.118 18 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 18 E C 2.407 179.076 176.600 0.114 0.000 0.992 18 E CA 1.495 57.969 56.400 0.123 0.000 0.804 18 E CB -0.237 29.561 29.700 0.163 0.000 0.741 18 E HN 0.479 nan 8.360 nan 0.000 0.458 19 S N -1.438 114.316 115.700 0.090 0.000 2.399 19 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 19 S C 1.452 176.086 174.600 0.058 0.000 1.022 19 S CA 1.390 59.630 58.200 0.066 0.000 0.983 19 S CB 0.052 63.277 63.200 0.042 0.000 0.803 19 S HN 0.527 nan 8.310 nan 0.000 0.480 20 G N 0.258 109.091 108.800 0.054 0.000 2.370 20 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.174 20 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.174 20 G C -0.205 174.685 174.900 -0.016 0.000 1.002 20 G CA -0.276 44.878 45.100 0.091 0.000 0.730 20 G HN 0.396 nan 8.290 nan 0.000 0.497 21 N N 1.650 120.283 118.700 -0.112 0.000 3.303 21 N HA 0.241 4.981 4.740 -0.000 0.000 0.304 21 N C 1.249 176.568 175.510 -0.320 0.000 1.302 21 N CA 0.026 52.919 53.050 -0.262 0.000 1.213 21 N CB -0.284 38.104 38.487 -0.166 0.000 1.481 21 N HN 0.690 nan 8.380 nan 0.000 0.546 22 Y N -0.367 119.804 120.300 -0.215 0.000 2.639 22 Y HA 0.059 4.609 4.550 -0.000 0.000 0.297 22 Y C 1.263 177.031 175.900 -0.219 0.000 1.151 22 Y CA 0.307 58.188 58.100 -0.364 0.000 1.335 22 Y CB -0.248 37.980 38.460 -0.388 0.000 0.994 22 Y HN 0.030 nan 8.280 nan 0.000 0.548 23 E N 0.717 120.628 120.200 -0.482 0.000 2.268 23 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 23 E C 1.771 178.286 176.600 -0.142 0.000 0.995 23 E CA 0.765 57.016 56.400 -0.247 0.000 0.836 23 E CB -0.353 29.167 29.700 -0.300 0.000 0.763 23 E HN 0.422 nan 8.360 nan 0.000 0.491 24 L N 0.534 121.659 121.223 -0.164 0.000 2.191 24 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 24 L C 1.741 178.561 176.870 -0.083 0.000 1.103 24 L CA 1.339 56.111 54.840 -0.113 0.000 0.769 24 L CB -0.234 41.757 42.059 -0.114 0.000 0.908 24 L HN 0.182 nan 8.230 nan 0.000 0.438 25 I N -1.676 118.842 120.570 -0.086 0.000 2.179 25 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 25 I C 2.572 178.668 176.117 -0.035 0.000 1.088 25 I CA 1.590 62.857 61.300 -0.056 0.000 1.357 25 I CB -0.263 37.710 38.000 -0.045 0.000 1.051 25 I HN 0.318 nan 8.210 nan 0.000 0.409 26 S N 0.729 116.415 115.700 -0.023 0.000 2.387 26 S HA -0.130 4.340 4.470 -0.000 0.000 0.226 26 S C 1.811 176.398 174.600 -0.022 0.000 1.026 26 S CA 1.253 59.445 58.200 -0.013 0.000 0.972 26 S CB -0.226 62.980 63.200 0.010 0.000 0.814 26 S HN 0.369 nan 8.310 nan 0.000 0.477 27 N N 1.542 120.224 118.700 -0.031 0.000 2.084 27 N HA -0.100 4.639 4.740 -0.000 0.000 0.190 27 N C 1.745 177.238 175.510 -0.028 0.000 1.030 27 N CA 1.584 54.617 53.050 -0.030 0.000 0.849 27 N CB -0.618 37.843 38.487 -0.042 0.000 1.012 27 N HN 0.535 nan 8.380 nan 0.000 0.423 28 E N 0.425 120.604 120.200 -0.036 0.000 2.216 28 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 28 E C 1.773 178.349 176.600 -0.040 0.000 0.988 28 E CA 0.187 56.566 56.400 -0.034 0.000 0.834 28 E CB -0.259 29.418 29.700 -0.037 0.000 0.772 28 E HN 0.230 nan 8.360 nan 0.000 0.479 29 L N 0.701 121.894 121.223 -0.049 0.000 2.083 29 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 29 L C 2.041 178.865 176.870 -0.076 0.000 1.083 29 L CA 1.992 56.787 54.840 -0.075 0.000 0.752 29 L CB -0.631 41.378 42.059 -0.083 0.000 0.899 29 L HN 0.022 nan 8.230 nan 0.000 0.433 30 K N 0.397 120.773 120.400 -0.040 0.000 2.057 30 K HA -0.005 4.314 4.320 -0.000 0.000 0.206 30 K C 2.004 178.609 176.600 0.009 0.000 1.050 30 K CA 1.733 58.016 56.287 -0.007 0.000 0.935 30 K CB -0.756 31.752 32.500 0.014 0.000 0.715 30 K HN 0.371 nan 8.250 nan 0.000 0.439 31 A N 1.368 124.187 122.820 -0.002 0.000 1.908 31 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 31 A C 2.138 179.725 177.584 0.005 0.000 1.181 31 A CA 1.541 53.580 52.037 0.005 0.000 0.627 31 A CB -0.492 18.505 19.000 -0.005 0.000 0.818 31 A HN 0.288 nan 8.150 nan 0.000 0.445 32 R N -0.529 119.961 120.500 -0.017 0.000 2.073 32 R HA -0.065 4.274 4.340 -0.000 0.000 0.234 32 R C 2.119 178.413 176.300 -0.010 0.000 1.134 32 R CA 1.423 57.508 56.100 -0.025 0.000 0.952 32 R CB -0.878 29.387 30.300 -0.058 0.000 0.850 32 R HN 0.571 nan 8.270 nan 0.000 0.433 33 L N 0.587 121.795 121.223 -0.024 0.000 2.093 33 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 33 L C 2.517 179.499 176.870 0.187 0.000 1.085 33 L CA 0.951 55.811 54.840 0.033 0.000 0.755 33 L CB -0.358 41.669 42.059 -0.053 0.000 0.904 33 L HN 0.130 nan 8.230 nan 0.000 0.435 34 L N -0.923 120.378 121.223 0.130 0.000 2.109 34 L HA -0.199 4.140 4.340 -0.000 0.000 0.207 34 L C 2.611 179.534 176.870 0.089 0.000 1.086 34 L CA 0.825 55.737 54.840 0.120 0.000 0.760 34 L CB -0.261 41.847 42.059 0.081 0.000 0.910 34 L HN 0.252 nan 8.230 nan 0.000 0.437 35 Q N 0.672 120.511 119.800 0.065 0.000 2.119 35 Q HA -0.205 4.135 4.340 -0.000 0.000 0.201 35 Q C 1.718 177.751 176.000 0.055 0.000 0.972 35 Q CA 1.445 57.276 55.803 0.047 0.000 0.847 35 Q CB 0.057 28.812 28.738 0.028 0.000 0.903 35 Q HN 0.623 nan 8.270 nan 0.000 0.433 36 E N -1.847 118.397 120.200 0.074 0.000 2.445 36 E HA 0.152 4.502 4.350 -0.000 0.000 0.189 36 E C 0.599 177.268 176.600 0.115 0.000 1.069 36 E CA 0.427 56.877 56.400 0.084 0.000 0.871 36 E CB -0.088 29.661 29.700 0.081 0.000 0.991 36 E HN 0.309 nan 8.360 nan 0.000 0.481 37 G N 1.373 110.243 108.800 0.116 0.000 2.179 37 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 37 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 37 G C 0.217 175.195 174.900 0.131 0.000 1.010 37 G CA 0.334 45.493 45.100 0.098 0.000 0.736 37 G HN 0.606 nan 8.290 nan 0.000 0.513 38 W N -0.140 121.162 121.300 0.004 0.000 2.402 38 W HA 0.104 4.764 4.660 -0.000 0.000 0.286 38 W C 1.987 178.510 176.519 0.006 0.000 1.221 38 W CA 1.981 59.329 57.345 0.005 0.000 1.257 38 W CB -0.120 29.343 29.460 0.005 0.000 1.120 38 W HN 0.161 nan 8.180 nan 0.000 0.551 39 V N 0.857 120.847 119.914 0.127 0.000 2.427 39 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 39 V C 1.825 177.824 176.094 -0.158 0.000 1.051 39 V CA 2.310 64.576 62.300 -0.057 0.000 1.048 39 V CB -0.785 31.101 31.823 0.105 0.000 0.666 39 V HN 0.021 nan 8.190 nan 0.000 0.456 40 D N -0.121 120.229 120.400 -0.084 0.000 2.183 40 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 40 D C 2.251 178.470 176.300 -0.135 0.000 0.969 40 D CA 0.940 54.889 54.000 -0.085 0.000 0.842 40 D CB -0.105 40.674 40.800 -0.035 0.000 0.957 40 D HN 0.401 nan 8.370 nan 0.000 0.484 41 K N 0.150 120.441 120.400 -0.181 0.000 2.057 41 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 41 K C 2.065 178.494 176.600 -0.285 0.000 1.050 41 K CA 0.580 56.747 56.287 -0.200 0.000 0.935 41 K CB 0.035 32.425 32.500 -0.182 0.000 0.715 41 K HN -0.016 nan 8.250 nan 0.000 0.439 42 V N 1.861 121.480 119.914 -0.492 0.000 2.515 42 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 42 V C 1.990 177.918 176.094 -0.277 0.000 1.058 42 V CA 1.572 63.581 62.300 -0.484 0.000 1.064 42 V CB -0.372 30.957 31.823 -0.823 0.000 0.675 42 V HN 0.271 nan 8.190 nan 0.000 0.461 43 K N 0.019 120.281 120.400 -0.230 0.000 1.985 43 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 43 K C 1.983 178.522 176.600 -0.100 0.000 1.047 43 K CA 1.795 58.003 56.287 -0.132 0.000 0.932 43 K CB -0.364 32.077 32.500 -0.099 0.000 0.716 43 K HN 0.369 nan 8.250 nan 0.000 0.439 44 D N 1.004 121.346 120.400 -0.097 0.000 2.182 44 D HA -0.151 4.488 4.640 -0.000 0.000 0.201 44 D C 1.807 178.064 176.300 -0.071 0.000 0.986 44 D CA 0.717 54.674 54.000 -0.071 0.000 0.847 44 D CB -0.131 40.632 40.800 -0.062 0.000 0.942 44 D HN 0.042 nan 8.370 nan 0.000 0.467 45 L N 0.582 121.748 121.223 -0.096 0.000 2.056 45 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 45 L C 2.045 178.870 176.870 -0.074 0.000 1.078 45 L CA 1.730 56.518 54.840 -0.087 0.000 0.749 45 L CB -0.856 41.135 42.059 -0.114 0.000 0.901 45 L HN -0.105 nan 8.230 nan 0.000 0.433 46 T N -0.562 113.944 114.554 -0.081 0.000 2.770 46 T HA -0.134 4.216 4.350 -0.000 0.000 0.263 46 T C 1.891 176.567 174.700 -0.041 0.000 1.039 46 T CA 1.474 63.537 62.100 -0.061 0.000 1.142 46 T CB -0.134 68.700 68.868 -0.058 0.000 0.868 46 T HN 0.303 nan 8.240 nan 0.000 0.435 47 K N 0.958 121.334 120.400 -0.040 0.000 2.209 47 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 47 K C 2.641 179.226 176.600 -0.025 0.000 1.048 47 K CA 1.020 57.291 56.287 -0.027 0.000 0.940 47 K CB -0.053 32.431 32.500 -0.027 0.000 0.729 47 K HN 0.161 nan 8.250 nan 0.000 0.451 48 S N 0.924 116.605 115.700 -0.031 0.000 2.371 48 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 48 S C 1.617 176.202 174.600 -0.025 0.000 1.029 48 S CA 0.784 58.968 58.200 -0.027 0.000 0.978 48 S CB -0.009 63.173 63.200 -0.030 0.000 0.833 48 S HN 0.247 nan 8.310 nan 0.000 0.466 49 E N 1.125 121.307 120.200 -0.031 0.000 2.204 49 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 49 E C 1.874 178.460 176.600 -0.023 0.000 0.990 49 E CA 0.796 57.178 56.400 -0.030 0.000 0.821 49 E CB -0.196 29.480 29.700 -0.040 0.000 0.750 49 E HN 0.538 nan 8.360 nan 0.000 0.477 50 M N 0.261 119.849 119.600 -0.019 0.000 2.156 50 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 50 M C 1.738 178.033 176.300 -0.008 0.000 1.067 50 M CA 0.823 56.117 55.300 -0.010 0.000 1.131 50 M CB -0.181 32.417 32.600 -0.004 0.000 1.368 50 M HN -0.060 nan 8.290 nan 0.000 0.416 51 N N 0.798 119.492 118.700 -0.011 0.000 2.364 51 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 51 N C 1.596 177.100 175.510 -0.009 0.000 1.022 51 N CA 0.976 54.020 53.050 -0.009 0.000 0.883 51 N CB -0.207 38.274 38.487 -0.010 0.000 0.965 51 N HN 0.310 nan 8.380 nan 0.000 0.438 52 I N 0.725 121.288 120.570 -0.012 0.000 2.091 52 I HA -0.202 3.967 4.170 -0.000 0.000 0.239 52 I C 0.293 176.405 176.117 -0.009 0.000 1.061 52 I CA 1.222 62.515 61.300 -0.011 0.000 1.317 52 I CB -0.549 37.442 38.000 -0.014 0.000 1.031 52 I HN 0.085 nan 8.210 nan 0.000 0.401 53 N N 0.801 119.497 118.700 -0.008 0.000 2.400 53 N HA 0.073 4.812 4.740 -0.000 0.000 0.288 53 N C 0.877 176.385 175.510 -0.002 0.000 1.024 53 N CA -0.121 52.926 53.050 -0.006 0.000 0.894 53 N CB 1.927 40.410 38.487 -0.007 0.000 1.173 53 N HN 0.148 nan 8.380 nan 0.000 0.487 54 E N 1.384 121.584 120.200 -0.001 0.000 2.058 54 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 54 E C -0.051 176.551 176.600 0.004 0.000 0.997 54 E CA 0.894 57.294 56.400 0.001 0.000 0.801 54 E CB 0.139 29.839 29.700 0.001 0.000 0.746 54 E HN 0.388 nan 8.360 nan 0.000 0.450 55 S N 1.102 116.804 115.700 0.004 0.000 2.485 55 S HA 0.082 4.552 4.470 -0.000 0.000 0.312 55 S C -0.421 174.184 174.600 0.008 0.000 1.102 55 S CA -0.402 57.802 58.200 0.007 0.000 1.066 55 S CB 0.314 63.517 63.200 0.006 0.000 1.102 55 S HN 0.257 nan 8.310 nan 0.000 0.519 56 T N 2.788 117.350 114.554 0.014 0.000 2.753 56 T HA 0.434 4.784 4.350 -0.000 0.000 0.297 56 T C -0.442 174.280 174.700 0.036 0.000 0.981 56 T CA -0.939 61.172 62.100 0.018 0.000 0.956 56 T CB 0.630 69.510 68.868 0.020 0.000 0.936 56 T HN 0.516 nan 8.240 nan 0.000 0.463 57 N N 2.479 121.199 118.700 0.033 0.000 2.400 57 N HA 0.320 5.059 4.740 -0.000 0.000 0.288 57 N C 0.435 175.992 175.510 0.079 0.000 1.024 57 N CA -1.495 51.591 53.050 0.061 0.000 0.894 57 N CB 0.928 39.440 38.487 0.041 0.000 1.173 57 N HN 0.558 nan 8.380 nan 0.000 0.487 58 F N 2.940 122.889 119.950 -0.001 0.000 2.087 58 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 58 F C 1.701 177.502 175.800 0.001 0.000 1.100 58 F CA 2.003 60.003 58.000 -0.000 0.000 1.226 58 F CB -0.636 38.365 39.000 0.001 0.000 0.983 58 F HN 0.516 nan 8.300 nan 0.000 0.479 59 T N 0.358 114.849 114.554 -0.104 0.000 2.833 59 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 59 T C 1.864 176.453 174.700 -0.185 0.000 1.054 59 T CA 1.468 63.446 62.100 -0.205 0.000 1.135 59 T CB -0.303 68.556 68.868 -0.015 0.000 0.869 59 T HN 0.436 nan 8.240 nan 0.000 0.466 60 Q N 0.121 119.857 119.800 -0.106 0.000 1.975 60 Q HA -0.092 4.248 4.340 -0.000 0.000 0.205 60 Q C 2.424 178.353 176.000 -0.117 0.000 0.990 60 Q CA 1.249 57.003 55.803 -0.082 0.000 0.845 60 Q CB -0.229 28.485 28.738 -0.040 0.000 0.913 60 Q HN 0.389 nan 8.270 nan 0.000 0.420 61 I N 0.720 121.211 120.570 -0.132 0.000 2.127 61 I HA -0.280 3.890 4.170 -0.000 0.000 0.241 61 I C 2.495 178.498 176.117 -0.189 0.000 1.075 61 I CA 1.075 62.296 61.300 -0.132 0.000 1.334 61 I CB -1.181 36.758 38.000 -0.100 0.000 1.040 61 I HN 0.293 nan 8.210 nan 0.000 0.405 62 L N 0.631 121.648 121.223 -0.345 0.000 2.042 62 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 62 L C 2.781 179.530 176.870 -0.202 0.000 1.076 62 L CA 2.029 56.657 54.840 -0.353 0.000 0.749 62 L CB -0.748 40.912 42.059 -0.665 0.000 0.893 62 L HN 0.160 nan 8.230 nan 0.000 0.432 63 S N -1.897 113.695 115.700 -0.180 0.000 2.400 63 S HA -0.193 4.277 4.470 -0.000 0.000 0.232 63 S C 1.798 176.354 174.600 -0.072 0.000 1.025 63 S CA 1.922 60.060 58.200 -0.104 0.000 0.993 63 S CB -0.331 62.819 63.200 -0.083 0.000 0.808 63 S HN 0.699 nan 8.310 nan 0.000 0.478 64 T N 0.666 115.174 114.554 -0.076 0.000 2.939 64 T HA 0.108 4.458 4.350 -0.000 0.000 0.254 64 T C 1.791 176.462 174.700 -0.049 0.000 1.041 64 T CA 1.022 63.090 62.100 -0.053 0.000 1.142 64 T CB -0.183 68.655 68.868 -0.050 0.000 0.874 64 T HN 0.256 nan 8.240 nan 0.000 0.452 65 V N 1.627 121.501 119.914 -0.067 0.000 2.667 65 V HA -0.072 4.048 4.120 -0.000 0.000 0.252 65 V C 2.455 178.529 176.094 -0.034 0.000 1.065 65 V CA 1.415 63.679 62.300 -0.060 0.000 1.083 65 V CB -0.460 31.314 31.823 -0.082 0.000 0.692 65 V HN 0.517 nan 8.190 nan 0.000 0.468 66 E N 0.488 120.670 120.200 -0.031 0.000 2.028 66 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 66 E C -0.240 176.382 176.600 0.037 0.000 0.988 66 E CA 1.333 57.738 56.400 0.009 0.000 0.799 66 E CB -0.685 29.011 29.700 -0.006 0.000 0.755 66 E HN 0.452 nan 8.360 nan 0.000 0.447 67 P HA -0.172 nan 4.420 nan 0.000 0.216 67 P C 0.847 178.172 177.300 0.042 0.000 1.150 67 P CA 1.497 64.614 63.100 0.028 0.000 0.837 67 P CB -0.003 31.703 31.700 0.011 0.000 0.786 68 K N -0.453 119.964 120.400 0.029 0.000 2.026 68 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 68 K C 2.144 178.790 176.600 0.077 0.000 1.048 68 K CA 1.617 57.924 56.287 0.034 0.000 0.929 68 K CB -0.833 31.669 32.500 0.003 0.000 0.713 68 K HN 0.044 nan 8.250 nan 0.000 0.439 69 A N 1.747 124.619 122.820 0.087 0.000 1.908 69 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 69 A C 2.213 180.035 177.584 0.396 0.000 1.181 69 A CA 1.333 53.488 52.037 0.197 0.000 0.627 69 A CB -0.677 18.414 19.000 0.151 0.000 0.818 69 A HN 0.165 nan 8.150 nan 0.000 0.445 70 L N -0.923 120.442 121.223 0.237 0.000 2.056 70 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 70 L C 2.724 179.669 176.870 0.123 0.000 1.078 70 L CA 1.487 56.425 54.840 0.164 0.000 0.749 70 L CB -0.572 41.542 42.059 0.092 0.000 0.901 70 L HN 0.429 nan 8.230 nan 0.000 0.433 71 E N 0.496 120.760 120.200 0.107 0.000 2.160 71 E HA -0.233 4.116 4.350 -0.000 0.000 0.195 71 E C 2.139 178.803 176.600 0.107 0.000 0.991 71 E CA 1.350 57.798 56.400 0.080 0.000 0.810 71 E CB -0.021 29.715 29.700 0.060 0.000 0.742 71 E HN 0.480 nan 8.360 nan 0.000 0.466 72 M N 0.263 119.974 119.600 0.185 0.000 2.562 72 M HA -0.032 4.447 4.480 -0.000 0.000 0.257 72 M C 0.467 176.926 176.300 0.265 0.000 1.099 72 M CA 0.069 55.509 55.300 0.234 0.000 1.099 72 M CB 0.398 33.165 32.600 0.278 0.000 1.427 72 M HN -0.220 nan 8.290 nan 0.000 0.489 73 V N 1.908 121.913 119.914 0.152 0.000 2.585 73 V HA -0.020 4.099 4.120 -0.000 0.000 0.296 73 V C 0.847 176.932 176.094 -0.015 0.000 1.035 73 V CA -0.531 61.728 62.300 -0.068 0.000 1.084 73 V CB 0.384 32.066 31.823 -0.235 0.000 0.953 73 V HN 0.454 nan 8.190 nan 0.000 0.483 74 S N 3.137 118.826 115.700 -0.017 0.000 2.580 74 S HA 0.046 4.516 4.470 -0.000 0.000 0.266 74 S C 0.772 175.360 174.600 -0.020 0.000 1.354 74 S CA -0.312 57.888 58.200 -0.000 0.000 1.008 74 S CB 0.585 63.788 63.200 0.004 0.000 0.898 74 S HN 0.710 nan 8.310 nan 0.000 0.555 75 D N 1.105 121.500 120.400 -0.009 0.000 2.144 75 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 75 D C 2.344 178.631 176.300 -0.020 0.000 0.978 75 D CA 1.786 55.778 54.000 -0.013 0.000 0.833 75 D CB -0.648 40.149 40.800 -0.005 0.000 0.961 75 D HN 0.723 nan 8.370 nan 0.000 0.470 76 S N -0.446 115.243 115.700 -0.018 0.000 2.368 76 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 76 S C 2.069 176.649 174.600 -0.034 0.000 1.029 76 S CA 1.329 59.516 58.200 -0.021 0.000 0.988 76 S CB -0.681 62.511 63.200 -0.014 0.000 0.838 76 S HN 0.085 nan 8.310 nan 0.000 0.462 77 T N 2.010 116.535 114.554 -0.048 0.000 2.777 77 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 77 T C 1.908 176.559 174.700 -0.082 0.000 1.040 77 T CA 1.401 63.457 62.100 -0.074 0.000 1.141 77 T CB -0.299 68.502 68.868 -0.112 0.000 0.868 77 T HN 0.495 nan 8.240 nan 0.000 0.444 78 R N 0.863 121.317 120.500 -0.077 0.000 2.148 78 R HA -0.036 4.304 4.340 -0.000 0.000 0.227 78 R C 2.153 178.425 176.300 -0.046 0.000 1.103 78 R CA 1.251 57.309 56.100 -0.070 0.000 0.983 78 R CB 0.025 30.290 30.300 -0.058 0.000 0.874 78 R HN 0.472 nan 8.270 nan 0.000 0.451 79 E N -0.675 119.503 120.200 -0.037 0.000 2.033 79 E HA -0.119 4.231 4.350 -0.000 0.000 0.189 79 E C 1.956 178.541 176.600 -0.026 0.000 0.979 79 E CA 1.731 58.116 56.400 -0.026 0.000 0.802 79 E CB 0.039 29.727 29.700 -0.020 0.000 0.763 79 E HN 0.484 nan 8.360 nan 0.000 0.449 80 T N -0.968 113.569 114.554 -0.029 0.000 2.821 80 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 80 T C 2.042 176.725 174.700 -0.027 0.000 1.046 80 T CA 1.007 63.091 62.100 -0.026 0.000 1.139 80 T CB -0.433 68.418 68.868 -0.027 0.000 0.871 80 T HN -0.059 nan 8.240 nan 0.000 0.454 81 V N 1.151 121.044 119.914 -0.035 0.000 2.667 81 V HA 0.109 4.229 4.120 -0.000 0.000 0.252 81 V C 2.661 178.746 176.094 -0.015 0.000 1.065 81 V CA 0.930 63.211 62.300 -0.031 0.000 1.083 81 V CB -0.670 31.124 31.823 -0.049 0.000 0.692 81 V HN 0.438 nan 8.190 nan 0.000 0.468 82 L N -0.503 120.709 121.223 -0.018 0.000 2.141 82 L HA -0.123 4.216 4.340 -0.000 0.000 0.209 82 L C 2.588 179.459 176.870 0.001 0.000 1.094 82 L CA 1.405 56.241 54.840 -0.008 0.000 0.763 82 L CB -0.426 41.625 42.059 -0.014 0.000 0.908 82 L HN 0.296 nan 8.230 nan 0.000 0.437 83 K N -0.540 119.857 120.400 -0.005 0.000 2.025 83 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 83 K C 2.109 178.714 176.600 0.008 0.000 1.049 83 K CA 0.939 57.223 56.287 -0.004 0.000 0.933 83 K CB -0.145 32.346 32.500 -0.014 0.000 0.714 83 K HN 0.277 nan 8.250 nan 0.000 0.438 84 Q N 0.745 120.550 119.800 0.008 0.000 2.124 84 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 84 Q C 2.203 178.257 176.000 0.090 0.000 0.977 84 Q CA 1.262 57.078 55.803 0.022 0.000 0.850 84 Q CB -0.208 28.527 28.738 -0.005 0.000 0.901 84 Q HN 0.415 nan 8.270 nan 0.000 0.429 85 I N -0.080 120.541 120.570 0.086 0.000 2.286 85 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 85 I C 2.508 178.690 176.117 0.108 0.000 1.104 85 I CA 0.823 62.207 61.300 0.140 0.000 1.397 85 I CB -0.154 37.895 38.000 0.082 0.000 1.072 85 I HN 0.102 nan 8.210 nan 0.000 0.417 86 R N 0.588 121.119 120.500 0.051 0.000 2.061 86 R HA -0.137 4.203 4.340 -0.000 0.000 0.230 86 R C 2.315 178.629 176.300 0.022 0.000 1.140 86 R CA 1.227 57.338 56.100 0.018 0.000 0.940 86 R CB -0.296 30.006 30.300 0.003 0.000 0.839 86 R HN 0.241 nan 8.270 nan 0.000 0.429 87 E N 0.249 120.470 120.200 0.036 0.000 2.147 87 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 87 E C 1.730 178.388 176.600 0.096 0.000 1.005 87 E CA 1.184 57.605 56.400 0.034 0.000 0.810 87 E CB -0.265 29.441 29.700 0.009 0.000 0.736 87 E HN 0.231 nan 8.360 nan 0.000 0.460 88 F N 0.974 120.907 119.950 -0.029 0.000 2.259 88 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 88 F C 2.080 177.872 175.800 -0.014 0.000 1.088 88 F CA 0.733 58.724 58.000 -0.014 0.000 1.358 88 F CB -0.348 38.653 39.000 0.001 0.000 1.040 88 F HN -0.081 nan 8.300 nan 0.000 0.505 89 L N -0.027 121.074 121.223 -0.203 0.000 2.056 89 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 89 L C 2.272 179.028 176.870 -0.190 0.000 1.078 89 L CA 1.518 56.181 54.840 -0.293 0.000 0.749 89 L CB -0.619 41.346 42.059 -0.156 0.000 0.901 89 L HN 0.138 nan 8.230 nan 0.000 0.433 90 E N -0.377 119.765 120.200 -0.097 0.000 2.265 90 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 90 E C 1.898 178.464 176.600 -0.057 0.000 0.996 90 E CA 0.650 57.013 56.400 -0.062 0.000 0.832 90 E CB 0.142 29.822 29.700 -0.033 0.000 0.756 90 E HN 0.458 nan 8.360 nan 0.000 0.491 91 E N 0.539 120.704 120.200 -0.059 0.000 2.072 91 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 91 E C 2.160 178.719 176.600 -0.067 0.000 0.982 91 E CA 0.710 57.093 56.400 -0.029 0.000 0.803 91 E CB -0.167 29.555 29.700 0.037 0.000 0.755 91 E HN 0.359 nan 8.360 nan 0.000 0.453 92 I N 1.407 121.886 120.570 -0.151 0.000 2.193 92 I HA -0.137 4.033 4.170 -0.000 0.000 0.240 92 I C 1.560 177.613 176.117 -0.106 0.000 1.084 92 I CA 0.480 61.687 61.300 -0.155 0.000 1.365 92 I CB -0.309 37.530 38.000 -0.268 0.000 1.064 92 I HN -0.078 nan 8.210 nan 0.000 0.410 93 V N -1.045 118.804 119.914 -0.109 0.000 3.336 93 V HA 0.214 4.333 4.120 -0.000 0.000 0.304 93 V C -0.030 176.033 176.094 -0.053 0.000 1.073 93 V CA -0.900 61.355 62.300 -0.075 0.000 1.074 93 V CB 0.365 32.143 31.823 -0.075 0.000 1.161 93 V HN 0.047 nan 8.190 nan 0.000 0.460 94 D N 0.418 120.794 120.400 -0.040 0.000 2.377 94 D HA 0.266 4.906 4.640 -0.000 0.000 0.245 94 D C 0.297 176.581 176.300 -0.026 0.000 1.196 94 D CA 0.033 54.016 54.000 -0.028 0.000 0.962 94 D CB 0.582 41.369 40.800 -0.023 0.000 1.127 94 D HN 0.807 nan 8.370 nan 0.000 0.471 95 T N 1.620 116.162 114.554 -0.019 0.000 2.928 95 T HA 0.189 4.539 4.350 -0.000 0.000 0.305 95 T C 0.416 175.107 174.700 -0.016 0.000 1.035 95 T CA 0.074 62.164 62.100 -0.016 0.000 1.145 95 T CB 0.487 69.349 68.868 -0.010 0.000 0.963 95 T HN 0.205 nan 8.240 nan 0.000 0.545 96 Q N 0.000 119.790 119.800 -0.017 0.000 2.315 96 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 96 Q CA 0.000 55.794 55.803 -0.016 0.000 1.022 96 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 96 Q HN 0.000 nan 8.270 nan 0.000 0.481