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 1tfg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALDAAYcFRN VQDNccLRPL YIDFKRDLGW KWIHEPKGYN ANFcAGAcPY DATA SEQUENCE LWSSDTQHSR VLSLYNTINP EASASPCcVS QDLEPLTILY YIGKTPKIEQ DATA SEQUENCE LSNMIVKScK cS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.498 177.584 -0.143 0.000 1.274 1 A CA 0.000 51.929 52.037 -0.180 0.000 0.836 1 A CB 0.000 18.934 19.000 -0.111 0.000 0.831 2 L N 3.090 124.263 121.223 -0.083 0.000 2.423 2 L HA 0.338 4.678 4.340 0.001 0.000 0.249 2 L C -0.035 176.854 176.870 0.032 0.000 1.276 2 L CA 0.425 55.296 54.840 0.052 0.000 1.199 2 L CB -1.072 41.028 42.059 0.069 0.000 1.407 2 L HN 0.785 nan 8.230 nan 0.000 0.410 3 D N -0.592 119.810 120.400 0.004 0.000 2.712 3 D HA 0.470 5.110 4.640 0.001 0.000 0.252 3 D C 1.098 177.235 176.300 -0.271 0.000 1.123 3 D CA -0.155 53.777 54.000 -0.114 0.000 1.109 3 D CB 0.455 41.186 40.800 -0.114 0.000 1.313 3 D HN -0.011 nan 8.370 nan 0.000 0.629 4 A N -0.124 122.372 122.820 -0.542 0.000 1.908 4 A HA 0.030 4.351 4.320 0.001 0.000 0.218 4 A C 2.152 179.429 177.584 -0.511 0.000 1.181 4 A CA 2.905 54.293 52.037 -1.082 0.000 0.627 4 A CB -1.474 16.926 19.000 -1.000 0.000 0.818 4 A HN 0.686 nan 8.150 nan 0.000 0.445 5 A N -1.684 120.992 122.820 -0.239 0.000 1.902 5 A HA -0.121 4.199 4.320 0.001 0.000 0.217 5 A C 2.196 179.786 177.584 0.009 0.000 1.181 5 A CA 1.810 53.798 52.037 -0.082 0.000 0.623 5 A CB -0.734 18.242 19.000 -0.041 0.000 0.818 5 A HN 0.766 nan 8.150 nan 0.000 0.443 6 Y N -0.440 119.799 120.300 -0.102 0.000 2.269 6 Y HA -0.111 4.440 4.550 0.001 0.000 0.294 6 Y C 2.385 178.288 175.900 0.004 0.000 1.120 6 Y CA 1.216 59.292 58.100 -0.040 0.000 1.159 6 Y CB -0.416 38.020 38.460 -0.040 0.000 1.024 6 Y HN 0.360 nan 8.280 nan 0.000 0.532 7 c N -0.576 117.977 118.600 -0.079 0.000 2.504 7 c HA 0.036 4.606 4.570 0.001 0.000 0.279 7 c C 2.442 176.617 174.090 0.141 0.000 1.358 7 c CA -0.078 56.220 56.329 -0.053 0.000 1.747 7 c CB -1.390 41.162 42.510 0.070 0.000 2.037 7 c HN 0.465 nan 8.230 nan 0.000 0.503 8 F N 1.705 121.606 119.950 -0.082 0.000 2.234 8 F HA 0.039 4.567 4.527 0.001 0.000 0.296 8 F C 2.524 178.280 175.800 -0.074 0.000 1.089 8 F CA 0.787 58.743 58.000 -0.074 0.000 1.343 8 F CB -1.253 37.717 39.000 -0.050 0.000 1.040 8 F HN 0.170 nan 8.300 nan 0.000 0.498 9 R N -0.086 120.485 120.500 0.118 0.000 2.103 9 R HA -0.190 4.150 4.340 0.001 0.000 0.242 9 R C 0.096 176.397 176.300 0.001 0.000 1.142 9 R CA 1.554 57.679 56.100 0.042 0.000 0.960 9 R CB -0.278 30.032 30.300 0.017 0.000 0.858 9 R HN 0.140 nan 8.270 nan 0.000 0.439 10 N N -1.104 117.579 118.700 -0.027 0.000 2.578 10 N HA 0.077 4.818 4.740 0.001 0.000 0.282 10 N C -1.571 173.899 175.510 -0.068 0.000 1.119 10 N CA -0.237 52.787 53.050 -0.044 0.000 0.948 10 N CB 1.601 40.063 38.487 -0.042 0.000 1.546 10 N HN -0.234 nan 8.380 nan 0.000 0.525 11 V N 3.543 123.426 119.914 -0.053 0.000 2.617 11 V HA 0.074 4.194 4.120 0.001 0.000 0.304 11 V C 0.569 176.627 176.094 -0.060 0.000 1.040 11 V CA 0.604 62.871 62.300 -0.055 0.000 1.149 11 V CB 0.298 32.092 31.823 -0.048 0.000 0.914 11 V HN 0.731 nan 8.190 nan 0.000 0.487 12 Q N 3.027 122.788 119.800 -0.065 0.000 2.496 12 Q HA 0.520 4.861 4.340 0.001 0.000 0.286 12 Q C -0.407 175.553 176.000 -0.066 0.000 1.103 12 Q CA -0.979 54.784 55.803 -0.067 0.000 0.813 12 Q CB 1.660 30.353 28.738 -0.075 0.000 1.444 12 Q HN 0.435 nan 8.270 nan 0.000 0.443 13 D N 0.002 120.348 120.400 -0.090 0.000 2.289 13 D HA 0.025 4.666 4.640 0.001 0.000 0.207 13 D C -0.216 175.999 176.300 -0.141 0.000 0.966 13 D CA 0.612 54.554 54.000 -0.097 0.000 0.868 13 D CB 0.115 40.857 40.800 -0.097 0.000 0.943 13 D HN 0.354 nan 8.370 nan 0.000 0.514 14 N N 0.273 118.832 118.700 -0.236 0.000 2.424 14 N HA -0.012 4.728 4.740 0.001 0.000 0.257 14 N C -0.029 175.428 175.510 -0.088 0.000 1.250 14 N CA -0.404 52.419 53.050 -0.380 0.000 0.946 14 N CB 0.568 38.409 38.487 -1.078 0.000 1.175 14 N HN 0.036 nan 8.380 nan 0.000 0.477 15 c N 0.899 119.501 118.600 0.003 0.000 2.437 15 c HA 0.180 4.751 4.570 0.001 0.000 0.399 15 c C 0.514 174.805 174.090 0.334 0.000 1.478 15 c CA -0.099 56.353 56.329 0.205 0.000 1.538 15 c CB -1.882 40.816 42.510 0.314 0.000 2.506 15 c HN 0.599 nan 8.230 nan 0.000 0.603 16 c N 6.319 125.033 118.600 0.190 0.000 3.312 16 c HA 0.392 4.962 4.570 0.001 0.000 0.332 16 c C -0.496 173.635 174.090 0.069 0.000 1.340 16 c CA -0.879 55.556 56.329 0.176 0.000 1.265 16 c CB 1.128 43.727 42.510 0.148 0.000 1.563 16 c HN 1.006 nan 8.230 nan 0.000 0.471 17 L N 3.381 124.651 121.223 0.079 0.000 2.426 17 L HA 0.457 4.798 4.340 0.001 0.000 0.271 17 L C -0.360 176.559 176.870 0.081 0.000 1.169 17 L CA 0.451 55.331 54.840 0.066 0.000 0.836 17 L CB 0.308 42.413 42.059 0.076 0.000 1.112 17 L HN 0.660 nan 8.230 nan 0.000 0.465 18 R N 4.978 125.361 120.500 -0.194 0.000 2.599 18 R HA 0.503 4.843 4.340 0.001 0.000 0.295 18 R C -2.578 173.471 176.300 -0.417 0.000 0.963 18 R CA -2.169 53.645 56.100 -0.477 0.000 0.883 18 R CB 1.617 31.177 30.300 -1.233 0.000 1.171 18 R HN 0.396 nan 8.270 nan 0.000 0.450 19 P HA 0.281 nan 4.420 nan 0.000 0.275 19 P C -0.547 176.677 177.300 -0.126 0.000 1.227 19 P CA -0.297 62.516 63.100 -0.478 0.000 0.781 19 P CB 1.227 32.433 31.700 -0.824 0.000 0.906 20 L N 3.666 124.877 121.223 -0.020 0.000 2.737 20 L HA 0.302 4.642 4.340 0.001 0.000 0.261 20 L C -1.723 175.107 176.870 -0.067 0.000 0.949 20 L CA -0.862 53.997 54.840 0.031 0.000 0.952 20 L CB 1.615 43.769 42.059 0.158 0.000 1.337 20 L HN 0.360 nan 8.230 nan 0.000 0.430 21 Y N 5.673 125.863 120.300 -0.182 0.000 2.335 21 Y HA 0.563 5.114 4.550 0.001 0.000 0.339 21 Y C -0.540 175.181 175.900 -0.299 0.000 0.987 21 Y CA -0.373 57.578 58.100 -0.248 0.000 1.140 21 Y CB 1.061 39.417 38.460 -0.173 0.000 1.173 21 Y HN 0.401 nan 8.280 nan 0.000 0.486 22 I N 6.319 126.303 120.570 -0.977 0.000 2.354 22 I HA 0.173 4.343 4.170 0.001 0.000 0.292 22 I C -0.542 175.037 176.117 -0.897 0.000 0.989 22 I CA -0.656 60.186 61.300 -0.764 0.000 1.188 22 I CB 1.226 38.789 38.000 -0.728 0.000 1.342 22 I HN 0.585 nan 8.210 nan 0.000 0.457 23 D N 6.117 126.235 120.400 -0.469 0.000 2.317 23 D HA 0.133 4.773 4.640 0.001 0.000 0.234 23 D C 0.782 176.945 176.300 -0.228 0.000 1.112 23 D CA -0.274 53.559 54.000 -0.280 0.000 0.840 23 D CB 0.950 41.735 40.800 -0.026 0.000 1.078 23 D HN 0.244 nan 8.370 nan 0.000 0.486 24 F N 3.641 123.547 119.950 -0.073 0.000 2.027 24 F HA -0.255 4.272 4.527 0.001 0.000 0.297 24 F C 2.578 178.355 175.800 -0.039 0.000 1.129 24 F CA 1.675 59.630 58.000 -0.075 0.000 1.195 24 F CB -0.545 38.442 39.000 -0.021 0.000 0.960 24 F HN 0.509 nan 8.300 nan 0.000 0.485 25 K N 0.185 120.715 120.400 0.217 0.000 2.103 25 K HA -0.136 4.185 4.320 0.001 0.000 0.204 25 K C 2.285 178.938 176.600 0.089 0.000 1.052 25 K CA 1.203 57.587 56.287 0.162 0.000 0.945 25 K CB -0.415 32.178 32.500 0.155 0.000 0.722 25 K HN 0.145 nan 8.250 nan 0.000 0.443 26 R N 0.873 121.404 120.500 0.052 0.000 2.073 26 R HA -0.097 4.244 4.340 0.001 0.000 0.229 26 R C 0.959 177.251 176.300 -0.012 0.000 1.120 26 R CA 1.935 58.048 56.100 0.022 0.000 0.967 26 R CB -0.035 30.275 30.300 0.017 0.000 0.862 26 R HN 0.358 nan 8.270 nan 0.000 0.436 27 D N -0.303 120.063 120.400 -0.056 0.000 2.277 27 D HA 0.014 4.655 4.640 0.001 0.000 0.209 27 D C 1.605 177.825 176.300 -0.133 0.000 0.970 27 D CA 0.667 54.606 54.000 -0.102 0.000 0.874 27 D CB 0.409 41.113 40.800 -0.160 0.000 0.982 27 D HN 0.256 nan 8.370 nan 0.000 0.504 28 L N -0.833 120.288 121.223 -0.170 0.000 2.817 28 L HA 0.305 4.645 4.340 0.001 0.000 0.248 28 L C 1.430 178.251 176.870 -0.082 0.000 1.133 28 L CA 0.274 54.941 54.840 -0.288 0.000 0.935 28 L CB 0.751 42.316 42.059 -0.823 0.000 1.266 28 L HN 0.043 nan 8.230 nan 0.000 0.535 29 G N -0.678 108.161 108.800 0.065 0.000 2.184 29 G HA2 -0.268 3.693 3.960 0.001 0.000 0.264 29 G HA3 -0.268 3.693 3.960 0.001 0.000 0.264 29 G C -0.251 174.898 174.900 0.415 0.000 0.975 29 G CA -0.264 44.958 45.100 0.203 0.000 0.642 29 G HN 0.217 nan 8.290 nan 0.000 0.536 30 W N 1.725 123.145 121.300 0.200 0.000 2.585 30 W HA 0.595 5.255 4.660 0.000 0.000 0.337 30 W C 1.155 177.735 176.519 0.101 0.000 1.226 30 W CA -0.700 56.796 57.345 0.252 0.000 1.463 30 W CB 0.099 29.639 29.460 0.133 0.000 1.458 30 W HN 0.170 nan 8.180 nan 0.000 0.458 31 K N 2.615 123.254 120.400 0.399 0.000 2.393 31 K HA -0.029 4.292 4.320 0.001 0.000 0.193 31 K C 1.689 178.420 176.600 0.218 0.000 1.026 31 K CA 0.246 56.681 56.287 0.246 0.000 1.064 31 K CB 0.054 32.687 32.500 0.221 0.000 0.833 31 K HN 0.498 nan 8.250 nan 0.000 0.521 32 W N 1.108 122.451 121.300 0.071 0.000 2.595 32 W HA 0.100 4.760 4.660 -0.001 0.000 0.257 32 W C 0.121 176.683 176.519 0.073 0.000 1.267 32 W CA 0.054 57.419 57.345 0.032 0.000 1.300 32 W CB -0.697 28.702 29.460 -0.101 0.000 1.120 32 W HN -0.194 nan 8.180 nan 0.000 0.618 33 I N 1.876 122.126 120.570 -0.533 0.000 2.352 33 I HA 0.005 4.176 4.170 0.001 0.000 0.290 33 I C 1.602 177.705 176.117 -0.024 0.000 1.036 33 I CA -0.275 60.748 61.300 -0.462 0.000 1.336 33 I CB 1.005 38.398 38.000 -1.011 0.000 1.407 33 I HN -0.149 nan 8.210 nan 0.000 0.497 34 H N 4.524 123.604 119.070 0.016 0.000 2.431 34 H HA 0.168 4.725 4.556 0.002 0.000 0.295 34 H C -0.008 175.377 175.328 0.096 0.000 1.038 34 H CA 0.982 57.100 56.048 0.117 0.000 1.360 34 H CB 0.536 30.457 29.762 0.265 0.000 1.433 34 H HN 0.618 nan 8.280 nan 0.000 0.536 35 E N 0.218 120.411 120.200 -0.012 0.000 2.321 35 E HA 0.305 4.655 4.350 0.001 0.000 0.281 35 E C -2.875 173.744 176.600 0.033 0.000 0.910 35 E CA -2.458 53.919 56.400 -0.038 0.000 0.770 35 E CB 2.032 31.688 29.700 -0.074 0.000 1.225 35 E HN 0.062 nan 8.360 nan 0.000 0.417 36 P HA 0.303 nan 4.420 nan 0.000 0.279 36 P C -0.126 177.314 177.300 0.234 0.000 1.276 36 P CA -0.442 62.742 63.100 0.140 0.000 0.801 36 P CB 1.041 32.842 31.700 0.169 0.000 1.127 37 K N -0.811 119.698 120.400 0.182 0.000 2.217 37 K HA 0.226 4.547 4.320 0.001 0.000 0.202 37 K C 1.090 177.782 176.600 0.153 0.000 1.051 37 K CA 1.078 57.487 56.287 0.202 0.000 0.952 37 K CB -0.482 32.101 32.500 0.139 0.000 0.736 37 K HN 0.758 nan 8.250 nan 0.000 0.453 38 G N -1.743 107.068 108.800 0.019 0.000 2.550 38 G HA2 0.478 4.438 3.960 0.001 0.000 0.293 38 G HA3 0.478 4.438 3.960 0.001 0.000 0.293 38 G C -1.897 172.823 174.900 -0.301 0.000 1.402 38 G CA -0.562 44.256 45.100 -0.470 0.000 0.784 38 G HN 0.055 nan 8.290 nan 0.000 0.482 39 Y N -1.776 117.946 120.300 -0.964 0.000 2.713 39 Y HA 0.614 5.164 4.550 0.001 0.000 0.335 39 Y C -1.204 174.427 175.900 -0.448 0.000 1.222 39 Y CA -1.983 55.858 58.100 -0.431 0.000 1.061 39 Y CB 0.737 39.075 38.460 -0.202 0.000 1.314 39 Y HN 0.363 nan 8.280 nan 0.000 0.453 40 N N 1.596 120.182 118.700 -0.190 0.000 2.555 40 N HA 0.375 5.116 4.740 0.001 0.000 0.244 40 N C 0.473 175.825 175.510 -0.265 0.000 1.114 40 N CA 0.531 53.482 53.050 -0.165 0.000 0.963 40 N CB 1.687 40.230 38.487 0.095 0.000 1.276 40 N HN 0.886 nan 8.380 nan 0.000 0.510 41 A N 2.854 125.308 122.820 -0.609 0.000 1.872 41 A HA -0.076 4.244 4.320 0.001 0.000 0.214 41 A C 0.736 178.305 177.584 -0.025 0.000 1.187 41 A CA 0.870 52.704 52.037 -0.339 0.000 0.614 41 A CB -0.178 18.541 19.000 -0.469 0.000 0.826 41 A HN 0.731 nan 8.150 nan 0.000 0.442 42 N N -2.629 116.073 118.700 0.003 0.000 6.535 42 N HA -0.121 4.619 4.740 0.001 0.000 0.409 42 N C -0.448 175.216 175.510 0.257 0.000 0.975 42 N CA 1.671 54.795 53.050 0.123 0.000 1.813 42 N CB -1.077 37.491 38.487 0.135 0.000 0.751 42 N HN 1.080 nan 8.380 nan 0.000 0.467 43 F N -3.142 116.832 119.950 0.040 0.000 2.741 43 F HA 0.699 5.227 4.527 0.001 0.000 0.311 43 F C -1.068 174.774 175.800 0.069 0.000 1.149 43 F CA -1.191 56.833 58.000 0.040 0.000 0.930 43 F CB 0.821 39.827 39.000 0.010 0.000 1.312 43 F HN 0.570 nan 8.300 nan 0.000 0.450 44 c N 2.318 121.026 118.600 0.180 0.000 2.376 44 c HA 1.016 5.586 4.570 0.001 0.000 0.335 44 c C 0.056 174.240 174.090 0.158 0.000 1.229 44 c CA 0.166 56.542 56.329 0.079 0.000 1.867 44 c CB 0.289 42.867 42.510 0.113 0.000 2.319 44 c HN 1.163 nan 8.230 nan 0.000 0.515 45 A N 2.090 124.956 122.820 0.076 0.000 2.594 45 A HA 0.931 5.252 4.320 0.001 0.000 0.296 45 A C -0.541 177.088 177.584 0.075 0.000 1.056 45 A CA 0.333 52.450 52.037 0.134 0.000 0.693 45 A CB 0.947 20.100 19.000 0.254 0.000 1.278 45 A HN 2.358 nan 8.150 nan 0.000 0.408 46 G N -0.864 107.978 108.800 0.071 0.000 2.326 46 G HA2 0.632 4.593 3.960 0.001 0.000 0.413 46 G HA3 0.632 4.593 3.960 0.001 0.000 0.413 46 G C -0.137 174.768 174.900 0.008 0.000 1.444 46 G CA 0.020 45.135 45.100 0.024 0.000 1.002 46 G HN 2.334 nan 8.290 nan 0.000 0.649 47 A N -0.975 121.810 122.820 -0.057 0.000 2.406 47 A HA 0.532 4.853 4.320 0.001 0.000 0.243 47 A C 0.627 178.156 177.584 -0.091 0.000 1.082 47 A CA 0.597 52.591 52.037 -0.072 0.000 0.786 47 A CB 0.380 19.310 19.000 -0.116 0.000 1.029 47 A HN 1.787 nan 8.150 nan 0.000 0.495 48 c N 3.430 122.021 118.600 -0.015 0.000 2.621 48 c HA 0.444 5.014 4.570 0.001 0.000 0.272 48 c C -2.239 171.898 174.090 0.077 0.000 1.119 48 c CA -1.030 55.337 56.329 0.064 0.000 1.593 48 c CB -0.448 42.139 42.510 0.128 0.000 1.749 48 c HN 0.690 nan 8.230 nan 0.000 0.420 49 P HA 0.034 nan 4.420 nan 0.000 0.275 49 P C -0.467 176.968 177.300 0.225 0.000 1.266 49 P CA -0.385 62.772 63.100 0.094 0.000 0.793 49 P CB 0.356 32.066 31.700 0.016 0.000 1.074 50 Y N 1.843 122.198 120.300 0.090 0.000 2.802 50 Y HA -0.013 4.538 4.550 0.001 0.000 0.333 50 Y C 1.239 177.220 175.900 0.135 0.000 1.244 50 Y CA 0.509 58.667 58.100 0.096 0.000 1.558 50 Y CB -0.832 37.665 38.460 0.062 0.000 1.233 50 Y HN 0.276 nan 8.280 nan 0.000 0.547 51 L N 5.059 126.108 121.223 -0.290 0.000 4.696 51 L HA -0.329 4.011 4.340 0.001 0.000 0.425 51 L C 0.121 176.973 176.870 -0.031 0.000 1.115 51 L CA 0.548 55.212 54.840 -0.293 0.000 0.996 51 L CB -1.502 40.251 42.059 -0.510 0.000 2.077 51 L HN 0.753 nan 8.230 nan 0.000 0.792 52 W N 2.514 123.766 121.300 -0.081 0.000 2.585 52 W HA 0.270 4.931 4.660 0.001 0.000 0.337 52 W C 0.938 177.438 176.519 -0.032 0.000 1.226 52 W CA 0.849 58.171 57.345 -0.039 0.000 1.463 52 W CB 0.554 30.019 29.460 0.008 0.000 1.458 52 W HN 0.264 nan 8.180 nan 0.000 0.458 53 S N 3.181 118.713 115.700 -0.280 0.000 3.559 53 S HA -0.217 4.253 4.470 0.001 0.000 0.369 53 S C 0.315 174.884 174.600 -0.051 0.000 0.987 53 S CA 0.908 58.983 58.200 -0.208 0.000 1.187 53 S CB -1.582 61.467 63.200 -0.252 0.000 0.914 53 S HN 0.498 nan 8.310 nan 0.000 0.480 54 S N 1.185 116.862 115.700 -0.038 0.000 2.516 54 S HA 0.082 4.553 4.470 0.001 0.000 0.282 54 S C 1.234 175.833 174.600 -0.002 0.000 1.286 54 S CA -0.464 57.738 58.200 0.002 0.000 1.066 54 S CB 0.982 64.173 63.200 -0.015 0.000 0.884 54 S HN 0.537 nan 8.310 nan 0.000 0.491 55 D N 2.360 122.776 120.400 0.028 0.000 2.106 55 D HA -0.025 4.615 4.640 0.001 0.000 0.203 55 D C 1.185 177.503 176.300 0.029 0.000 0.977 55 D CA 1.294 55.309 54.000 0.026 0.000 0.844 55 D CB 0.195 41.021 40.800 0.043 0.000 1.002 55 D HN 0.674 nan 8.370 nan 0.000 0.461 56 T N -3.225 111.361 114.554 0.053 0.000 2.864 56 T HA 0.277 4.627 4.350 0.001 0.000 0.289 56 T C 0.810 175.553 174.700 0.073 0.000 1.082 56 T CA -0.747 61.389 62.100 0.059 0.000 1.009 56 T CB 1.396 70.311 68.868 0.078 0.000 1.234 56 T HN -0.198 nan 8.240 nan 0.000 0.526 57 Q N -0.086 119.757 119.800 0.071 0.000 2.181 57 Q HA -0.184 4.156 4.340 0.001 0.000 0.205 57 Q C 1.882 177.936 176.000 0.089 0.000 0.980 57 Q CA 1.771 57.616 55.803 0.069 0.000 0.862 57 Q CB -0.718 28.057 28.738 0.061 0.000 0.905 57 Q HN 0.812 nan 8.270 nan 0.000 0.429 58 H N 0.477 119.565 119.070 0.032 0.000 2.353 58 H HA -0.058 4.499 4.556 0.001 0.000 0.300 58 H C 1.824 177.182 175.328 0.050 0.000 1.090 58 H CA 1.768 57.835 56.048 0.032 0.000 1.327 58 H CB 0.488 30.261 29.762 0.020 0.000 1.383 58 H HN 0.170 nan 8.280 nan 0.000 0.508 59 S N 0.694 116.485 115.700 0.150 0.000 2.368 59 S HA -0.121 4.349 4.470 0.001 0.000 0.225 59 S C 2.198 176.845 174.600 0.078 0.000 1.030 59 S CA 1.023 59.291 58.200 0.114 0.000 0.999 59 S CB -0.114 63.154 63.200 0.113 0.000 0.844 59 S HN 0.460 nan 8.310 nan 0.000 0.459 60 R N 0.699 121.241 120.500 0.071 0.000 2.070 60 R HA -0.058 4.283 4.340 0.001 0.000 0.232 60 R C 2.344 178.756 176.300 0.187 0.000 1.138 60 R CA 1.562 57.725 56.100 0.104 0.000 0.936 60 R CB -0.940 29.403 30.300 0.071 0.000 0.839 60 R HN 0.266 nan 8.270 nan 0.000 0.429 61 V N 1.602 121.566 119.914 0.082 0.000 2.287 61 V HA -0.232 3.889 4.120 0.001 0.000 0.248 61 V C 2.385 178.495 176.094 0.028 0.000 1.053 61 V CA 1.494 63.822 62.300 0.046 0.000 1.027 61 V CB -0.501 31.296 31.823 -0.043 0.000 0.646 61 V HN 0.295 nan 8.190 nan 0.000 0.447 62 L N 1.073 122.247 121.223 -0.081 0.000 2.131 62 L HA -0.115 4.226 4.340 0.001 0.000 0.210 62 L C 2.765 179.705 176.870 0.117 0.000 1.092 62 L CA 2.436 57.257 54.840 -0.032 0.000 0.759 62 L CB -1.470 40.496 42.059 -0.155 0.000 0.903 62 L HN 0.665 nan 8.230 nan 0.000 0.435 63 S N -0.680 115.112 115.700 0.153 0.000 2.383 63 S HA -0.180 4.290 4.470 0.001 0.000 0.227 63 S C 2.038 176.761 174.600 0.206 0.000 1.026 63 S CA 0.736 59.060 58.200 0.208 0.000 0.981 63 S CB -0.604 62.749 63.200 0.254 0.000 0.818 63 S HN 0.391 nan 8.310 nan 0.000 0.472 64 L N -0.377 120.957 121.223 0.184 0.000 2.005 64 L HA -0.044 4.296 4.340 0.001 0.000 0.207 64 L C 2.583 179.438 176.870 -0.026 0.000 1.072 64 L CA 1.976 56.760 54.840 -0.093 0.000 0.744 64 L CB -0.565 41.339 42.059 -0.259 0.000 0.895 64 L HN 0.365 nan 8.230 nan 0.000 0.433 65 Y N 1.110 121.374 120.300 -0.060 0.000 2.114 65 Y HA -0.387 4.164 4.550 0.001 0.000 0.282 65 Y C 2.429 178.311 175.900 -0.030 0.000 1.165 65 Y CA 2.436 60.507 58.100 -0.049 0.000 1.148 65 Y CB -0.323 38.111 38.460 -0.045 0.000 0.972 65 Y HN 0.367 nan 8.280 nan 0.000 0.504 66 N N -1.055 117.720 118.700 0.124 0.000 2.289 66 N HA -0.151 4.589 4.740 0.001 0.000 0.184 66 N C 1.520 177.009 175.510 -0.035 0.000 1.016 66 N CA 1.887 54.971 53.050 0.056 0.000 0.872 66 N CB -0.275 38.276 38.487 0.108 0.000 0.973 66 N HN 0.358 nan 8.380 nan 0.000 0.433 67 T N -0.014 114.513 114.554 -0.044 0.000 2.812 67 T HA 0.035 4.386 4.350 0.001 0.000 0.264 67 T C 1.799 176.434 174.700 -0.108 0.000 1.042 67 T CA 1.020 63.085 62.100 -0.059 0.000 1.140 67 T CB -0.086 68.752 68.868 -0.051 0.000 0.870 67 T HN 0.226 nan 8.240 nan 0.000 0.445 68 I N 0.980 121.447 120.570 -0.172 0.000 2.500 68 I HA 0.021 4.192 4.170 0.001 0.000 0.252 68 I C 0.612 176.583 176.117 -0.243 0.000 1.142 68 I CA 0.809 61.987 61.300 -0.203 0.000 1.451 68 I CB -0.007 37.851 38.000 -0.236 0.000 1.093 68 I HN 0.146 nan 8.210 nan 0.000 0.430 69 N N 1.277 119.771 118.700 -0.343 0.000 2.765 69 N HA 0.181 4.922 4.740 0.001 0.000 0.277 69 N C -2.096 173.317 175.510 -0.163 0.000 1.750 69 N CA -0.903 51.958 53.050 -0.315 0.000 0.827 69 N CB 0.892 39.013 38.487 -0.610 0.000 1.200 69 N HN 0.041 nan 8.380 nan 0.000 0.494 70 P HA -0.178 nan 4.420 nan 0.000 0.219 70 P C 1.468 178.767 177.300 -0.002 0.000 1.146 70 P CA 1.280 64.362 63.100 -0.030 0.000 0.808 70 P CB 0.343 32.026 31.700 -0.028 0.000 0.779 71 E N 0.745 120.939 120.200 -0.010 0.000 2.268 71 E HA -0.125 4.225 4.350 0.001 0.000 0.195 71 E C 1.694 178.317 176.600 0.038 0.000 0.995 71 E CA 1.424 57.829 56.400 0.009 0.000 0.836 71 E CB -1.179 28.520 29.700 -0.000 0.000 0.763 71 E HN 0.188 nan 8.360 nan 0.000 0.491 72 A N 0.836 123.696 122.820 0.068 0.000 2.119 72 A HA 0.036 4.357 4.320 0.001 0.000 0.217 72 A C 1.272 178.920 177.584 0.106 0.000 1.153 72 A CA 0.924 53.035 52.037 0.122 0.000 0.692 72 A CB -0.286 18.872 19.000 0.264 0.000 0.799 72 A HN 0.219 nan 8.150 nan 0.000 0.458 73 S N -2.739 113.014 115.700 0.088 0.000 3.635 73 S HA -0.205 4.266 4.470 0.001 0.000 0.328 73 S C 0.726 175.379 174.600 0.088 0.000 1.135 73 S CA 0.657 58.902 58.200 0.074 0.000 0.942 73 S CB -1.803 61.429 63.200 0.054 0.000 0.930 73 S HN 1.586 nan 8.310 nan 0.000 0.512 74 A N 0.343 123.237 122.820 0.124 0.000 2.507 74 A HA 0.580 4.901 4.320 0.001 0.000 0.270 74 A C 0.753 178.410 177.584 0.122 0.000 1.318 74 A CA 0.550 52.659 52.037 0.120 0.000 0.924 74 A CB 0.214 19.288 19.000 0.122 0.000 1.061 74 A HN 0.636 nan 8.150 nan 0.000 0.516 75 S N 1.174 116.939 115.700 0.109 0.000 2.568 75 S HA 0.356 4.827 4.470 0.001 0.000 0.282 75 S C -2.285 172.379 174.600 0.106 0.000 1.338 75 S CA -0.883 57.379 58.200 0.104 0.000 1.045 75 S CB 0.210 63.460 63.200 0.082 0.000 0.873 75 S HN 0.285 nan 8.310 nan 0.000 0.516 76 P HA 0.256 nan 4.420 nan 0.000 0.272 76 P C -0.840 176.526 177.300 0.110 0.000 1.240 76 P CA -0.511 62.664 63.100 0.124 0.000 0.791 76 P CB 0.372 32.151 31.700 0.132 0.000 0.978 77 C N 1.287 120.651 119.300 0.107 0.000 2.493 77 C HA 0.413 4.874 4.460 0.001 0.000 0.326 77 C C 0.353 175.407 174.990 0.108 0.000 1.200 77 C CA -0.535 58.542 59.018 0.098 0.000 1.739 77 C CB 0.619 28.411 27.740 0.086 0.000 2.300 77 C HN 0.726 nan 8.230 nan 0.000 0.500 78 c N 6.462 125.130 118.600 0.112 0.000 2.540 78 c HA 0.618 5.188 4.570 0.001 0.000 0.377 78 c C 0.230 174.390 174.090 0.117 0.000 1.274 78 c CA 0.061 56.465 56.329 0.125 0.000 1.718 78 c CB -2.203 40.384 42.510 0.128 0.000 2.391 78 c HN 0.764 nan 8.230 nan 0.000 0.565 79 V N 4.043 124.021 119.914 0.106 0.000 3.141 79 V HA 0.702 4.823 4.120 0.001 0.000 0.312 79 V C 0.125 176.272 176.094 0.088 0.000 1.157 79 V CA -0.651 61.708 62.300 0.098 0.000 1.041 79 V CB 1.309 33.182 31.823 0.083 0.000 1.071 79 V HN 0.694 nan 8.190 nan 0.000 0.441 80 S N 0.722 116.474 115.700 0.087 0.000 2.563 80 S HA 0.171 4.641 4.470 0.001 0.000 0.284 80 S C 0.403 175.038 174.600 0.057 0.000 1.331 80 S CA 0.453 58.699 58.200 0.076 0.000 1.047 80 S CB 1.015 64.263 63.200 0.081 0.000 0.859 80 S HN 0.964 nan 8.310 nan 0.000 0.514 81 Q N 1.032 120.860 119.800 0.046 0.000 2.642 81 Q HA 0.114 4.455 4.340 0.001 0.000 0.202 81 Q C -0.807 175.209 176.000 0.027 0.000 0.845 81 Q CA 0.097 55.918 55.803 0.030 0.000 0.873 81 Q CB 0.471 29.218 28.738 0.015 0.000 1.190 81 Q HN 0.657 nan 8.270 nan 0.000 0.642 82 D N 1.235 121.649 120.400 0.023 0.000 2.193 82 D HA 0.441 5.081 4.640 0.001 0.000 0.244 82 D C -0.827 175.496 176.300 0.038 0.000 1.064 82 D CA -0.054 53.960 54.000 0.023 0.000 0.845 82 D CB 1.879 42.685 40.800 0.010 0.000 1.148 82 D HN 0.174 nan 8.370 nan 0.000 0.464 83 L N 1.061 122.310 121.223 0.044 0.000 2.327 83 L HA 0.466 4.807 4.340 0.001 0.000 0.258 83 L C 0.112 177.016 176.870 0.057 0.000 1.024 83 L CA -0.754 54.122 54.840 0.060 0.000 0.825 83 L CB 2.322 44.422 42.059 0.068 0.000 1.386 83 L HN 0.174 nan 8.230 nan 0.000 0.417 84 E N 1.219 121.462 120.200 0.072 0.000 2.312 84 E HA 0.487 4.838 4.350 0.001 0.000 0.267 84 E C -2.555 174.088 176.600 0.071 0.000 0.894 84 E CA -1.801 54.638 56.400 0.065 0.000 0.773 84 E CB 2.577 32.318 29.700 0.068 0.000 1.241 84 E HN 0.253 nan 8.360 nan 0.000 0.432 85 P HA 0.293 nan 4.420 nan 0.000 0.279 85 P C -1.241 176.083 177.300 0.040 0.000 1.276 85 P CA -0.551 62.576 63.100 0.045 0.000 0.801 85 P CB 0.884 32.604 31.700 0.034 0.000 1.127 86 L N -0.640 120.590 121.223 0.013 0.000 2.493 86 L HA 0.472 4.812 4.340 0.001 0.000 0.265 86 L C -0.940 175.923 176.870 -0.012 0.000 0.954 86 L CA -0.027 54.805 54.840 -0.013 0.000 0.844 86 L CB 1.972 43.961 42.059 -0.116 0.000 1.302 86 L HN 0.223 nan 8.230 nan 0.000 0.405 87 T N 5.935 120.490 114.554 0.002 0.000 2.829 87 T HA 0.722 5.073 4.350 0.001 0.000 0.282 87 T C -0.215 174.484 174.700 -0.001 0.000 0.990 87 T CA -0.161 61.941 62.100 0.003 0.000 1.028 87 T CB 0.735 69.607 68.868 0.006 0.000 0.951 87 T HN 0.597 nan 8.240 nan 0.000 0.460 88 I N 0.452 121.021 120.570 -0.002 0.000 2.892 88 I HA 0.860 5.031 4.170 0.001 0.000 0.306 88 I C -1.574 174.538 176.117 -0.008 0.000 1.078 88 I CA -1.582 59.712 61.300 -0.010 0.000 1.032 88 I CB 1.947 39.908 38.000 -0.065 0.000 1.229 88 I HN 0.406 nan 8.210 nan 0.000 0.435 89 L N 4.971 126.182 121.223 -0.019 0.000 2.376 89 L HA 0.632 4.973 4.340 0.001 0.000 0.275 89 L C -1.406 175.442 176.870 -0.036 0.000 0.987 89 L CA -0.251 54.523 54.840 -0.108 0.000 0.828 89 L CB 1.568 43.587 42.059 -0.066 0.000 1.249 89 L HN 0.689 nan 8.230 nan 0.000 0.409 90 Y N 2.409 122.596 120.300 -0.189 0.000 2.553 90 Y HA 0.733 5.283 4.550 -0.000 0.000 0.347 90 Y C -1.846 173.923 175.900 -0.220 0.000 1.019 90 Y CA -1.449 56.606 58.100 -0.074 0.000 1.032 90 Y CB 1.093 39.635 38.460 0.136 0.000 1.284 90 Y HN 0.455 nan 8.280 nan 0.000 0.466 91 Y N 2.659 123.083 120.300 0.207 0.000 2.352 91 Y HA 0.512 5.065 4.550 0.004 0.000 0.339 91 Y C -0.462 175.527 175.900 0.149 0.000 0.992 91 Y CA -1.182 56.962 58.100 0.073 0.000 1.100 91 Y CB 1.614 40.068 38.460 -0.011 0.000 1.192 91 Y HN 0.471 nan 8.280 nan 0.000 0.458 92 I N 4.216 124.915 120.570 0.215 0.000 2.316 92 I HA 0.245 4.416 4.170 0.001 0.000 0.286 92 I C 1.042 177.232 176.117 0.122 0.000 1.107 92 I CA 0.001 61.394 61.300 0.155 0.000 1.219 92 I CB -0.237 37.822 38.000 0.097 0.000 1.455 92 I HN 0.997 nan 8.210 nan 0.000 0.498 93 G N 7.007 115.876 108.800 0.115 0.000 3.729 93 G HA2 -0.327 3.634 3.960 0.001 0.000 0.327 93 G HA3 -0.327 3.634 3.960 0.001 0.000 0.327 93 G C 0.754 175.694 174.900 0.067 0.000 1.293 93 G CA 0.620 45.761 45.100 0.067 0.000 1.011 93 G HN 0.561 nan 8.290 nan 0.000 0.673 94 K N 1.023 121.465 120.400 0.070 0.000 2.676 94 K HA 0.389 4.709 4.320 0.001 0.000 0.205 94 K C -0.420 176.261 176.600 0.135 0.000 1.084 94 K CA 0.386 56.711 56.287 0.063 0.000 1.057 94 K CB 0.514 33.020 32.500 0.010 0.000 0.791 94 K HN 0.483 nan 8.250 nan 0.000 0.484 95 T N 3.559 118.220 114.554 0.177 0.000 2.809 95 T HA 0.339 4.690 4.350 0.001 0.000 0.296 95 T C -2.895 171.805 174.700 0.001 0.000 1.015 95 T CA -1.729 60.425 62.100 0.090 0.000 0.954 95 T CB 1.927 70.804 68.868 0.015 0.000 0.950 95 T HN 0.015 nan 8.240 nan 0.000 0.450 96 P HA 0.272 nan 4.420 nan 0.000 0.276 96 P C -0.601 176.424 177.300 -0.458 0.000 1.243 96 P CA -0.513 62.254 63.100 -0.555 0.000 0.768 96 P CB 0.566 32.080 31.700 -0.311 0.000 0.856 97 K N 3.957 123.949 120.400 -0.680 0.000 2.413 97 K HA 0.467 4.787 4.320 0.001 0.000 0.257 97 K C -0.324 175.892 176.600 -0.639 0.000 0.946 97 K CA -0.733 55.142 56.287 -0.686 0.000 0.823 97 K CB 1.896 33.754 32.500 -1.069 0.000 1.109 97 K HN 0.396 nan 8.250 nan 0.000 0.427 98 I N 2.107 122.473 120.570 -0.339 0.000 2.359 98 I HA 0.299 4.469 4.170 0.001 0.000 0.294 98 I C -0.017 176.038 176.117 -0.103 0.000 0.987 98 I CA -0.295 60.890 61.300 -0.191 0.000 1.225 98 I CB 1.453 39.379 38.000 -0.123 0.000 1.366 98 I HN 0.602 nan 8.210 nan 0.000 0.466 99 E N 5.116 125.304 120.200 -0.020 0.000 2.278 99 E HA 0.201 4.551 4.350 0.001 0.000 0.272 99 E C -1.138 175.484 176.600 0.037 0.000 0.890 99 E CA -0.583 55.843 56.400 0.045 0.000 0.770 99 E CB 1.972 31.774 29.700 0.169 0.000 1.212 99 E HN 0.531 nan 8.360 nan 0.000 0.415 100 Q N 5.633 125.448 119.800 0.025 0.000 2.377 100 Q HA 0.290 4.630 4.340 0.001 0.000 0.249 100 Q C -1.065 174.952 176.000 0.029 0.000 1.005 100 Q CA -0.461 55.355 55.803 0.021 0.000 0.912 100 Q CB 0.504 29.251 28.738 0.015 0.000 1.223 100 Q HN 0.528 nan 8.270 nan 0.000 0.459 101 L N 3.493 124.732 121.223 0.027 0.000 2.281 101 L HA 0.280 4.621 4.340 0.001 0.000 0.285 101 L C 0.524 177.414 176.870 0.034 0.000 1.074 101 L CA -0.509 54.351 54.840 0.033 0.000 0.817 101 L CB 1.067 43.144 42.059 0.030 0.000 1.168 101 L HN 0.660 nan 8.230 nan 0.000 0.434 102 S N 2.508 118.232 115.700 0.040 0.000 2.603 102 S HA 0.206 4.677 4.470 0.001 0.000 0.268 102 S C 0.469 175.103 174.600 0.056 0.000 1.317 102 S CA -0.805 57.421 58.200 0.043 0.000 1.012 102 S CB 0.739 63.962 63.200 0.038 0.000 0.926 102 S HN 0.744 nan 8.310 nan 0.000 0.539 103 N N 0.314 119.050 118.700 0.060 0.000 2.688 103 N HA -0.135 4.605 4.740 0.001 0.000 0.258 103 N C 0.032 175.602 175.510 0.101 0.000 1.016 103 N CA 0.743 53.838 53.050 0.075 0.000 0.747 103 N CB -0.936 37.592 38.487 0.068 0.000 0.895 103 N HN 0.620 nan 8.380 nan 0.000 0.543 104 M N -0.624 119.043 119.600 0.112 0.000 2.545 104 M HA 0.231 4.712 4.480 0.001 0.000 0.264 104 M C 0.802 177.267 176.300 0.275 0.000 1.155 104 M CA 0.636 56.035 55.300 0.164 0.000 1.162 104 M CB 0.347 32.983 32.600 0.059 0.000 1.330 104 M HN 0.155 nan 8.290 nan 0.000 0.479 105 I N 0.498 121.197 120.570 0.214 0.000 2.378 105 I HA 0.247 4.417 4.170 0.001 0.000 0.291 105 I C -0.390 175.809 176.117 0.136 0.000 0.992 105 I CA -0.735 60.688 61.300 0.205 0.000 1.154 105 I CB 2.393 40.514 38.000 0.203 0.000 1.315 105 I HN -0.269 nan 8.210 nan 0.000 0.448 106 V N 7.593 127.582 119.914 0.124 0.000 2.465 106 V HA 0.317 4.438 4.120 0.001 0.000 0.279 106 V C 0.665 176.807 176.094 0.080 0.000 1.045 106 V CA 0.015 62.374 62.300 0.099 0.000 0.938 106 V CB 1.127 33.013 31.823 0.105 0.000 0.986 106 V HN 0.723 nan 8.190 nan 0.000 0.467 107 K N 3.944 124.375 120.400 0.051 0.000 2.370 107 K HA 0.274 4.595 4.320 0.001 0.000 0.194 107 K C 0.383 176.976 176.600 -0.011 0.000 1.070 107 K CA 0.748 57.045 56.287 0.017 0.000 0.998 107 K CB 0.730 33.236 32.500 0.010 0.000 0.911 107 K HN 0.838 nan 8.250 nan 0.000 0.533 108 S N -0.810 114.895 115.700 0.008 0.000 2.596 108 S HA 0.581 5.052 4.470 0.001 0.000 0.270 108 S C -0.409 174.206 174.600 0.026 0.000 1.155 108 S CA -0.983 57.218 58.200 0.001 0.000 0.827 108 S CB 1.645 64.835 63.200 -0.017 0.000 1.130 108 S HN 0.091 nan 8.310 nan 0.000 0.467 109 c N 0.800 119.419 118.600 0.033 0.000 2.822 109 c HA 1.012 5.583 4.570 0.001 0.000 0.341 109 c C -0.564 173.553 174.090 0.045 0.000 1.301 109 c CA -0.742 55.621 56.329 0.056 0.000 1.706 109 c CB 1.486 44.048 42.510 0.087 0.000 2.178 109 c HN 1.219 nan 8.230 nan 0.000 0.481 110 K N -0.875 119.565 120.400 0.068 0.000 2.607 110 K HA 0.597 4.917 4.320 0.001 0.000 0.287 110 K C -1.986 174.674 176.600 0.101 0.000 0.996 110 K CA -0.435 55.887 56.287 0.059 0.000 0.876 110 K CB 0.617 33.134 32.500 0.029 0.000 1.496 110 K HN 0.575 nan 8.250 nan 0.000 0.415 111 c N 1.624 120.292 118.600 0.113 0.000 2.239 111 c HA 0.606 5.176 4.570 0.001 0.000 0.325 111 c C 0.220 174.374 174.090 0.107 0.000 1.231 111 c CA -0.066 56.345 56.329 0.137 0.000 1.652 111 c CB 0.291 42.913 42.510 0.188 0.000 2.284 111 c HN 0.714 nan 8.230 nan 0.000 0.499 112 S N 0.000 115.763 115.700 0.104 0.000 2.498 112 S HA 0.000 4.471 4.470 0.001 0.000 0.327 112 S CA 0.000 58.260 58.200 0.099 0.000 1.107 112 S CB 0.000 63.245 63.200 0.075 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517