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 2x4q_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRD 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.152 176.117 0.058 0.000 1.063 1 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 1 I CB 0.000 37.902 38.000 -0.164 0.000 1.214 2 Q N 6.097 125.953 119.800 0.093 0.000 2.295 2 Q HA 0.509 4.853 4.340 0.006 0.000 0.259 2 Q C -1.328 174.791 176.000 0.199 0.000 0.966 2 Q CA -0.832 55.083 55.803 0.187 0.000 0.763 2 Q CB 2.854 31.679 28.738 0.145 0.000 1.283 2 Q HN 0.432 nan 8.270 nan 0.000 0.445 3 R N 1.160 121.829 120.500 0.282 0.000 2.514 3 R HA 0.487 4.830 4.340 0.006 0.000 0.301 3 R C -0.516 175.912 176.300 0.213 0.000 0.962 3 R CA -0.663 55.567 56.100 0.217 0.000 0.882 3 R CB 1.627 32.047 30.300 0.200 0.000 1.143 3 R HN 0.399 nan 8.270 nan 0.000 0.452 4 T N 4.482 119.119 114.554 0.137 0.000 2.832 4 T HA 0.184 4.538 4.350 0.006 0.000 0.296 4 T C -2.045 172.677 174.700 0.036 0.000 0.968 4 T CA -1.339 60.807 62.100 0.076 0.000 1.107 4 T CB 0.807 69.720 68.868 0.075 0.000 0.916 4 T HN 0.344 nan 8.240 nan 0.000 0.517 5 P HA 0.161 nan 4.420 nan 0.000 0.267 5 P C -0.377 176.923 177.300 -0.001 0.000 1.205 5 P CA -0.289 62.788 63.100 -0.038 0.000 0.765 5 P CB 0.733 32.252 31.700 -0.301 0.000 0.828 6 K N 2.905 123.330 120.400 0.042 0.000 2.118 6 K HA 0.548 4.871 4.320 0.006 0.000 0.264 6 K C 0.091 176.702 176.600 0.018 0.000 1.000 6 K CA -0.558 55.749 56.287 0.034 0.000 0.929 6 K CB 0.707 33.237 32.500 0.050 0.000 1.021 6 K HN 0.449 nan 8.250 nan 0.000 0.463 7 I N 2.033 122.629 120.570 0.045 0.000 2.534 7 I HA 0.201 4.374 4.170 0.006 0.000 0.288 7 I C -0.852 175.349 176.117 0.141 0.000 1.077 7 I CA -0.662 60.678 61.300 0.066 0.000 1.051 7 I CB 2.079 40.097 38.000 0.031 0.000 1.234 7 I HN 0.426 nan 8.210 nan 0.000 0.425 8 Q N 5.124 125.068 119.800 0.240 0.000 2.323 8 Q HA 0.642 4.985 4.340 0.006 0.000 0.271 8 Q C -1.429 174.824 176.000 0.422 0.000 1.048 8 Q CA -0.882 55.123 55.803 0.337 0.000 0.792 8 Q CB 3.647 32.616 28.738 0.385 0.000 1.280 8 Q HN 0.413 nan 8.270 nan 0.000 0.441 9 V N 3.332 123.479 119.914 0.388 0.000 2.409 9 V HA 0.632 4.755 4.120 0.006 0.000 0.291 9 V C -0.966 175.426 176.094 0.497 0.000 1.020 9 V CA -0.741 61.744 62.300 0.307 0.000 0.848 9 V CB 0.026 31.996 31.823 0.245 0.000 0.990 9 V HN 0.765 nan 8.190 nan 0.000 0.430 10 Y N 1.753 122.149 120.300 0.161 0.000 2.677 10 Y HA 0.773 5.327 4.550 0.006 0.000 0.334 10 Y C -0.246 175.655 175.900 0.002 0.000 1.196 10 Y CA -1.119 57.115 58.100 0.223 0.000 1.059 10 Y CB 1.051 39.630 38.460 0.198 0.000 1.315 10 Y HN 0.536 nan 8.280 nan 0.000 0.455 11 S N 1.197 117.034 115.700 0.229 0.000 2.646 11 S HA 0.420 4.893 4.470 0.006 0.000 0.276 11 S C 0.776 175.478 174.600 0.169 0.000 1.222 11 S CA -0.565 57.697 58.200 0.104 0.000 1.014 11 S CB 2.144 65.511 63.200 0.278 0.000 0.991 11 S HN 1.008 nan 8.310 nan 0.000 0.533 12 R N 0.695 121.230 120.500 0.058 0.000 2.066 12 R HA -0.044 4.299 4.340 0.006 0.000 0.232 12 R C 0.212 176.360 176.300 -0.254 0.000 1.131 12 R CA 1.147 57.170 56.100 -0.128 0.000 0.955 12 R CB -0.184 29.941 30.300 -0.292 0.000 0.851 12 R HN 0.806 nan 8.270 nan 0.000 0.432 13 H N -0.522 118.629 119.070 0.135 0.000 2.676 13 H HA 0.354 4.913 4.556 0.006 0.000 0.352 13 H C -2.317 173.094 175.328 0.139 0.000 1.193 13 H CA -2.703 53.410 56.048 0.107 0.000 1.243 13 H CB 0.826 30.631 29.762 0.073 0.000 1.751 13 H HN 0.031 nan 8.280 nan 0.000 0.567 14 P HA 0.010 nan 4.420 nan 0.000 0.264 14 P C -0.586 176.838 177.300 0.206 0.000 1.183 14 P CA -0.004 63.217 63.100 0.202 0.000 0.763 14 P CB 0.255 32.038 31.700 0.137 0.000 0.807 15 A N 3.722 126.696 122.820 0.257 0.000 2.444 15 A HA 0.098 4.421 4.320 0.006 0.000 0.287 15 A C 0.218 177.890 177.584 0.147 0.000 1.195 15 A CA 0.116 52.314 52.037 0.269 0.000 0.858 15 A CB -0.614 18.689 19.000 0.506 0.000 1.117 15 A HN 0.506 nan 8.150 nan 0.000 0.521 16 E N 2.844 123.091 120.200 0.078 0.000 2.129 16 E HA 0.160 4.514 4.350 0.006 0.000 0.268 16 E C -0.741 175.868 176.600 0.014 0.000 0.900 16 E CA -0.953 55.472 56.400 0.041 0.000 0.755 16 E CB 0.983 30.694 29.700 0.019 0.000 1.117 16 E HN 0.693 nan 8.360 nan 0.000 0.410 17 N N 1.165 119.884 118.700 0.031 0.000 2.412 17 N HA 0.020 4.764 4.740 0.006 0.000 0.254 17 N C 1.028 176.537 175.510 -0.003 0.000 1.232 17 N CA 1.173 54.238 53.050 0.026 0.000 0.880 17 N CB 0.859 39.372 38.487 0.044 0.000 1.076 17 N HN 0.879 nan 8.380 nan 0.000 0.458 18 G N 0.777 109.567 108.800 -0.017 0.000 2.155 18 G HA2 -0.307 3.656 3.960 0.006 0.000 0.257 18 G HA3 -0.307 3.656 3.960 0.006 0.000 0.257 18 G C -0.242 174.630 174.900 -0.047 0.000 0.983 18 G CA 0.345 45.429 45.100 -0.025 0.000 0.676 18 G HN 0.574 nan 8.290 nan 0.000 0.528 19 K N 0.890 121.246 120.400 -0.074 0.000 2.270 19 K HA 0.549 4.873 4.320 0.006 0.000 0.255 19 K C 0.511 177.031 176.600 -0.135 0.000 0.936 19 K CA -0.092 56.146 56.287 -0.083 0.000 0.809 19 K CB 1.828 34.291 32.500 -0.062 0.000 1.131 19 K HN 0.402 nan 8.250 nan 0.000 0.427 20 S N 2.364 118.002 115.700 -0.104 0.000 2.552 20 S HA 0.083 4.556 4.470 0.006 0.000 0.289 20 S C 0.086 174.648 174.600 -0.063 0.000 1.304 20 S CA -0.276 57.859 58.200 -0.108 0.000 1.063 20 S CB 0.337 63.510 63.200 -0.045 0.000 0.848 20 S HN 0.722 nan 8.310 nan 0.000 0.499 21 N N 0.460 119.099 118.700 -0.102 0.000 3.277 21 N HA 0.536 5.280 4.740 0.006 0.000 0.278 21 N C -2.173 173.437 175.510 0.166 0.000 1.544 21 N CA -0.911 52.189 53.050 0.084 0.000 0.869 21 N CB 0.998 39.395 38.487 -0.151 0.000 1.584 21 N HN 0.613 nan 8.380 nan 0.000 0.564 22 F N 0.751 120.813 119.950 0.187 0.000 2.529 22 F HA 0.502 5.032 4.527 0.005 0.000 0.320 22 F C -0.304 175.528 175.800 0.054 0.000 1.118 22 F CA -0.870 57.227 58.000 0.162 0.000 0.915 22 F CB 1.715 40.736 39.000 0.036 0.000 1.161 22 F HN 0.251 nan 8.300 nan 0.000 0.445 23 L N 5.507 126.640 121.223 -0.150 0.000 2.262 23 L HA 0.500 4.844 4.340 0.006 0.000 0.288 23 L C -0.870 175.773 176.870 -0.378 0.000 1.035 23 L CA -0.186 54.239 54.840 -0.691 0.000 0.820 23 L CB 0.074 41.212 42.059 -1.535 0.000 1.204 23 L HN 0.429 nan 8.230 nan 0.000 0.424 24 N N 3.731 122.164 118.700 -0.446 0.000 2.456 24 N HA 0.418 5.161 4.740 0.006 0.000 0.296 24 N C -1.264 174.038 175.510 -0.346 0.000 1.102 24 N CA -0.333 52.473 53.050 -0.406 0.000 0.924 24 N CB 1.791 39.778 38.487 -0.833 0.000 1.186 24 N HN 0.625 nan 8.380 nan 0.000 0.492 25 c N 3.330 121.896 118.600 -0.058 0.000 2.383 25 c HA 0.388 4.961 4.570 0.006 0.000 0.330 25 c C -1.152 173.118 174.090 0.301 0.000 1.168 25 c CA -0.765 55.613 56.329 0.081 0.000 1.374 25 c CB -1.201 41.336 42.510 0.044 0.000 2.014 25 c HN 0.663 nan 8.230 nan 0.000 0.439 26 Y N 6.727 127.160 120.300 0.222 0.000 2.385 26 Y HA 0.568 5.121 4.550 0.004 0.000 0.341 26 Y C -0.022 176.036 175.900 0.264 0.000 0.965 26 Y CA -0.608 57.675 58.100 0.305 0.000 1.180 26 Y CB 1.161 39.862 38.460 0.401 0.000 1.139 26 Y HN 0.659 nan 8.280 nan 0.000 0.502 27 V N 3.719 123.633 119.914 -0.000 0.000 2.435 27 V HA 0.926 5.050 4.120 0.006 0.000 0.290 27 V C -0.422 175.654 176.094 -0.030 0.000 1.030 27 V CA -0.272 61.987 62.300 -0.068 0.000 0.881 27 V CB 0.819 32.558 31.823 -0.140 0.000 0.983 27 V HN 0.812 nan 8.190 nan 0.000 0.445 28 S N 1.928 117.643 115.700 0.024 0.000 2.638 28 S HA 0.841 5.314 4.470 0.006 0.000 0.274 28 S C 0.638 175.384 174.600 0.244 0.000 1.157 28 S CA -0.039 58.229 58.200 0.115 0.000 0.826 28 S CB 1.236 64.287 63.200 -0.249 0.000 1.139 28 S HN 2.632 nan 8.310 nan 0.000 0.474 29 G N 0.401 109.298 108.800 0.163 0.000 2.179 29 G HA2 -0.195 3.768 3.960 0.006 0.000 0.257 29 G HA3 -0.195 3.768 3.960 0.006 0.000 0.257 29 G C -0.239 174.763 174.900 0.170 0.000 1.010 29 G CA 0.721 45.896 45.100 0.125 0.000 0.736 29 G HN 1.651 nan 8.290 nan 0.000 0.513 30 F N -0.869 119.134 119.950 0.088 0.000 2.440 30 F HA 0.910 5.440 4.527 0.004 0.000 0.328 30 F C 0.033 176.015 175.800 0.303 0.000 1.070 30 F CA -2.096 55.930 58.000 0.043 0.000 1.011 30 F CB 1.509 40.348 39.000 -0.268 0.000 1.226 30 F HN 0.189 nan 8.300 nan 0.000 0.491 31 H N 1.636 120.949 119.070 0.406 0.000 3.129 31 H HA 0.310 4.870 4.556 0.005 0.000 0.342 31 H C -3.038 172.566 175.328 0.460 0.000 1.092 31 H CA -1.483 54.824 56.048 0.432 0.000 1.310 31 H CB 3.038 32.937 29.762 0.229 0.000 1.932 31 H HN 0.493 nan 8.280 nan 0.000 0.507 32 P HA 0.014 nan 4.420 nan 0.000 0.282 32 P C 0.646 178.023 177.300 0.128 0.000 1.286 32 P CA -0.058 63.127 63.100 0.140 0.000 0.777 32 P CB 0.811 32.574 31.700 0.104 0.000 1.184 33 S N -2.556 112.959 115.700 -0.308 0.000 2.522 33 S HA -0.038 4.436 4.470 0.006 0.000 0.227 33 S C 0.177 174.792 174.600 0.024 0.000 0.986 33 S CA 0.150 58.104 58.200 -0.410 0.000 0.929 33 S CB -1.137 61.350 63.200 -1.189 0.000 0.769 33 S HN 0.340 nan 8.310 nan 0.000 0.529 34 D N 1.787 122.192 120.400 0.008 0.000 2.368 34 D HA 0.449 5.093 4.640 0.006 0.000 0.268 34 D C -0.588 175.753 176.300 0.069 0.000 1.298 34 D CA 0.534 54.536 54.000 0.003 0.000 0.938 34 D CB 0.229 40.998 40.800 -0.052 0.000 1.101 34 D HN 0.426 nan 8.370 nan 0.000 0.509 35 I N 1.109 121.696 120.570 0.028 0.000 2.722 35 I HA 0.252 4.425 4.170 0.006 0.000 0.295 35 I C -1.180 174.873 176.117 -0.107 0.000 1.161 35 I CA -0.784 60.490 61.300 -0.044 0.000 1.032 35 I CB 1.819 39.642 38.000 -0.296 0.000 1.244 35 I HN 0.106 nan 8.210 nan 0.000 0.421 36 E N 6.104 126.219 120.200 -0.142 0.000 2.114 36 E HA 0.507 4.860 4.350 0.006 0.000 0.266 36 E C -1.450 174.981 176.600 -0.281 0.000 0.896 36 E CA -0.559 55.740 56.400 -0.169 0.000 0.750 36 E CB 2.168 31.801 29.700 -0.112 0.000 1.121 36 E HN 0.291 nan 8.360 nan 0.000 0.413 37 V N 3.676 123.312 119.914 -0.463 0.000 2.487 37 V HA 0.364 4.488 4.120 0.006 0.000 0.298 37 V C -0.471 175.313 176.094 -0.516 0.000 1.028 37 V CA -0.851 61.046 62.300 -0.671 0.000 0.860 37 V CB 1.862 32.836 31.823 -1.415 0.000 0.991 37 V HN 0.644 nan 8.190 nan 0.000 0.427 38 D N 3.897 124.110 120.400 -0.312 0.000 2.619 38 D HA 0.542 5.185 4.640 0.006 0.000 0.241 38 D C -0.791 175.426 176.300 -0.137 0.000 1.087 38 D CA -0.337 53.554 54.000 -0.181 0.000 0.851 38 D CB 2.980 43.712 40.800 -0.114 0.000 1.474 38 D HN 0.306 nan 8.370 nan 0.000 0.478 39 L N 2.151 123.320 121.223 -0.090 0.000 2.307 39 L HA 0.480 4.824 4.340 0.006 0.000 0.282 39 L C -0.343 176.510 176.870 -0.028 0.000 1.051 39 L CA -0.648 54.154 54.840 -0.063 0.000 0.804 39 L CB 1.040 43.052 42.059 -0.078 0.000 1.197 39 L HN 0.140 nan 8.230 nan 0.000 0.431 40 L N 3.909 125.133 121.223 0.002 0.000 2.346 40 L HA 0.523 4.866 4.340 0.006 0.000 0.276 40 L C -0.339 176.541 176.870 0.016 0.000 1.006 40 L CA -0.638 54.203 54.840 0.003 0.000 0.817 40 L CB 2.047 44.101 42.059 -0.009 0.000 1.272 40 L HN 0.491 nan 8.230 nan 0.000 0.421 41 K N 3.035 123.405 120.400 -0.051 0.000 2.389 41 K HA 0.314 4.637 4.320 0.006 0.000 0.261 41 K C -0.369 176.114 176.600 -0.195 0.000 1.014 41 K CA -0.402 55.746 56.287 -0.233 0.000 0.920 41 K CB 0.448 32.859 32.500 -0.147 0.000 1.149 41 K HN 0.679 nan 8.250 nan 0.000 0.444 42 N N 3.478 122.046 118.700 -0.220 0.000 2.714 42 N HA -0.255 4.488 4.740 0.006 0.000 0.253 42 N C 0.524 175.992 175.510 -0.070 0.000 1.024 42 N CA 0.877 53.853 53.050 -0.124 0.000 0.726 42 N CB -0.818 37.601 38.487 -0.114 0.000 0.908 42 N HN 1.079 nan 8.380 nan 0.000 0.542 43 G N -1.185 107.583 108.800 -0.053 0.000 2.320 43 G HA2 -0.350 3.613 3.960 0.006 0.000 0.242 43 G HA3 -0.350 3.613 3.960 0.006 0.000 0.242 43 G C -0.060 174.821 174.900 -0.031 0.000 1.033 43 G CA 0.592 45.672 45.100 -0.033 0.000 0.620 43 G HN 0.547 nan 8.290 nan 0.000 0.517 44 E N 0.802 120.980 120.200 -0.037 0.000 2.319 44 E HA 0.453 4.807 4.350 0.006 0.000 0.268 44 E C 0.500 177.085 176.600 -0.026 0.000 1.050 44 E CA -0.832 55.551 56.400 -0.029 0.000 0.878 44 E CB 1.120 30.803 29.700 -0.028 0.000 1.066 44 E HN 0.365 nan 8.360 nan 0.000 0.406 45 R N 3.091 123.577 120.500 -0.023 0.000 2.401 45 R HA 0.130 4.474 4.340 0.006 0.000 0.299 45 R C -0.328 175.963 176.300 -0.016 0.000 1.064 45 R CA -0.225 55.861 56.100 -0.023 0.000 1.000 45 R CB 0.187 30.471 30.300 -0.025 0.000 0.973 45 R HN 0.501 nan 8.270 nan 0.000 0.438 46 I N 4.413 124.975 120.570 -0.014 0.000 2.575 46 I HA -0.031 4.142 4.170 0.006 0.000 0.285 46 I C 1.181 177.292 176.117 -0.010 0.000 1.085 46 I CA 0.218 61.514 61.300 -0.006 0.000 1.403 46 I CB 1.340 39.337 38.000 -0.004 0.000 1.409 46 I HN 0.755 nan 8.210 nan 0.000 0.557 47 E N 3.671 123.867 120.200 -0.007 0.000 2.132 47 E HA 0.023 4.376 4.350 0.006 0.000 0.193 47 E C 0.442 177.036 176.600 -0.010 0.000 0.951 47 E CA 0.354 56.751 56.400 -0.006 0.000 0.843 47 E CB 0.210 29.908 29.700 -0.004 0.000 0.807 47 E HN 0.430 nan 8.360 nan 0.000 0.467 48 K N 2.010 122.400 120.400 -0.016 0.000 3.000 48 K HA 0.148 4.471 4.320 0.006 0.000 0.265 48 K C -0.976 175.596 176.600 -0.046 0.000 1.260 48 K CA -0.117 56.155 56.287 -0.026 0.000 1.209 48 K CB 0.221 32.707 32.500 -0.023 0.000 1.484 48 K HN -0.102 nan 8.250 nan 0.000 0.283 49 V N 1.748 121.636 119.914 -0.043 0.000 2.435 49 V HA 0.214 4.338 4.120 0.006 0.000 0.290 49 V C 0.102 176.125 176.094 -0.117 0.000 1.030 49 V CA -0.715 61.546 62.300 -0.065 0.000 0.881 49 V CB 1.708 33.534 31.823 0.006 0.000 0.983 49 V HN 0.408 nan 8.190 nan 0.000 0.445 50 E N 2.938 122.927 120.200 -0.352 0.000 2.299 50 E HA 0.699 5.053 4.350 0.006 0.000 0.260 50 E C -1.452 174.744 176.600 -0.674 0.000 0.944 50 E CA -0.830 55.242 56.400 -0.547 0.000 0.815 50 E CB 2.591 31.859 29.700 -0.719 0.000 1.252 50 E HN 0.969 nan 8.360 nan 0.000 0.418 51 H N -2.486 116.271 119.070 -0.522 0.000 2.961 51 H HA 0.400 4.959 4.556 0.006 0.000 0.371 51 H C -0.536 174.731 175.328 -0.101 0.000 1.190 51 H CA -1.009 54.747 56.048 -0.486 0.000 1.138 51 H CB 0.952 30.084 29.762 -1.050 0.000 1.816 51 H HN 0.453 nan 8.280 nan 0.000 0.551 52 S N 1.042 116.861 115.700 0.197 0.000 2.598 52 S HA 0.047 4.521 4.470 0.006 0.000 0.256 52 S C -0.226 174.461 174.600 0.145 0.000 1.350 52 S CA -0.560 57.750 58.200 0.183 0.000 0.984 52 S CB 0.355 63.683 63.200 0.213 0.000 0.930 52 S HN 0.704 nan 8.310 nan 0.000 0.577 53 D N 0.682 121.140 120.400 0.097 0.000 2.304 53 D HA 0.218 4.861 4.640 0.006 0.000 0.250 53 D C 0.026 176.360 176.300 0.057 0.000 1.107 53 D CA -0.450 53.597 54.000 0.077 0.000 0.885 53 D CB 0.838 41.661 40.800 0.038 0.000 1.192 53 D HN 0.463 nan 8.370 nan 0.000 0.436 54 L N 2.147 123.406 121.223 0.059 0.000 2.628 54 L HA -0.008 4.335 4.340 0.006 0.000 0.274 54 L C 0.258 177.110 176.870 -0.030 0.000 1.209 54 L CA 1.061 55.918 54.840 0.028 0.000 0.930 54 L CB 0.030 42.110 42.059 0.036 0.000 1.183 54 L HN 0.265 nan 8.230 nan 0.000 0.492 55 S N 3.775 119.324 115.700 -0.252 0.000 2.811 55 S HA 0.908 5.381 4.470 0.006 0.000 0.311 55 S C -1.059 173.215 174.600 -0.543 0.000 1.152 55 S CA -0.447 57.471 58.200 -0.470 0.000 0.864 55 S CB 0.930 63.790 63.200 -0.567 0.000 1.226 55 S HN 0.507 nan 8.310 nan 0.000 0.541 56 F N -0.959 118.754 119.950 -0.395 0.000 2.686 56 F HA 0.810 5.340 4.527 0.005 0.000 0.311 56 F C -0.214 175.603 175.800 0.029 0.000 1.128 56 F CA -0.959 56.881 58.000 -0.267 0.000 0.946 56 F CB 0.818 39.579 39.000 -0.398 0.000 1.336 56 F HN 0.388 nan 8.300 nan 0.000 0.457 57 S N 0.118 115.995 115.700 0.296 0.000 2.694 57 S HA 0.322 4.795 4.470 0.006 0.000 0.278 57 S C 0.946 175.539 174.600 -0.013 0.000 1.152 57 S CA -0.812 57.488 58.200 0.167 0.000 1.010 57 S CB 1.286 64.567 63.200 0.135 0.000 1.104 57 S HN 0.754 nan 8.310 nan 0.000 0.547 58 K N 0.694 121.034 120.400 -0.100 0.000 2.209 58 K HA -0.128 4.196 4.320 0.006 0.000 0.204 58 K C 0.581 176.954 176.600 -0.378 0.000 1.048 58 K CA 1.472 57.612 56.287 -0.244 0.000 0.940 58 K CB -0.168 32.238 32.500 -0.157 0.000 0.729 58 K HN 0.595 nan 8.250 nan 0.000 0.451 59 D N -2.047 118.229 120.400 -0.206 0.000 2.325 59 D HA -0.088 4.555 4.640 0.006 0.000 0.225 59 D C -0.173 176.118 176.300 -0.015 0.000 1.096 59 D CA -0.106 53.818 54.000 -0.127 0.000 0.844 59 D CB -0.502 40.291 40.800 -0.012 0.000 0.925 59 D HN 0.368 nan 8.370 nan 0.000 0.513 60 W N 0.111 121.368 121.300 -0.072 0.000 1.446 60 W HA -0.305 4.358 4.660 0.005 0.000 0.238 60 W C 0.514 176.794 176.519 -0.398 0.000 0.976 60 W CA 0.583 57.764 57.345 -0.274 0.000 0.404 60 W CB -2.269 26.999 29.460 -0.320 0.000 1.980 60 W HN 0.198 nan 8.180 nan 0.000 1.274 61 S N 1.106 116.793 115.700 -0.023 0.000 2.562 61 S HA 0.474 4.948 4.470 0.006 0.000 0.281 61 S C -0.176 174.282 174.600 -0.237 0.000 1.333 61 S CA -0.434 57.715 58.200 -0.085 0.000 1.052 61 S CB 0.584 63.803 63.200 0.032 0.000 0.884 61 S HN 0.080 nan 8.310 nan 0.000 0.506 62 F N 1.912 121.632 119.950 -0.383 0.000 2.370 62 F HA 0.565 5.095 4.527 0.005 0.000 0.324 62 F C 0.222 175.655 175.800 -0.613 0.000 1.116 62 F CA -0.619 57.020 58.000 -0.602 0.000 1.123 62 F CB 0.864 39.290 39.000 -0.957 0.000 1.238 62 F HN 0.756 nan 8.300 nan 0.000 0.536 63 Y N -0.249 120.049 120.300 -0.003 0.000 2.504 63 Y HA 0.823 5.376 4.550 0.006 0.000 0.344 63 Y C -2.037 174.047 175.900 0.307 0.000 1.023 63 Y CA -1.868 56.330 58.100 0.162 0.000 1.020 63 Y CB 1.002 39.517 38.460 0.092 0.000 1.282 63 Y HN 0.472 nan 8.280 nan 0.000 0.454 64 L N 3.946 125.497 121.223 0.547 0.000 2.422 64 L HA 0.554 4.897 4.340 0.006 0.000 0.264 64 L C -1.541 175.636 176.870 0.511 0.000 0.984 64 L CA -1.134 53.963 54.840 0.428 0.000 0.819 64 L CB 2.540 44.793 42.059 0.324 0.000 1.330 64 L HN 0.762 nan 8.230 nan 0.000 0.410 65 L N 2.456 123.947 121.223 0.446 0.000 2.280 65 L HA 0.490 4.833 4.340 0.006 0.000 0.287 65 L C -1.263 175.793 176.870 0.310 0.000 1.023 65 L CA 0.128 55.252 54.840 0.473 0.000 0.819 65 L CB 0.707 43.001 42.059 0.393 0.000 1.212 65 L HN 0.283 nan 8.230 nan 0.000 0.420 66 Y N 5.566 126.033 120.300 0.279 0.000 2.308 66 Y HA 0.548 5.102 4.550 0.005 0.000 0.329 66 Y C -0.482 175.521 175.900 0.172 0.000 1.111 66 Y CA -0.039 58.156 58.100 0.158 0.000 1.179 66 Y CB 1.107 39.595 38.460 0.046 0.000 1.201 66 Y HN 0.624 nan 8.280 nan 0.000 0.483 67 Y N -0.772 119.614 120.300 0.144 0.000 2.597 67 Y HA 0.801 5.354 4.550 0.005 0.000 0.340 67 Y C -0.863 175.094 175.900 0.095 0.000 1.097 67 Y CA -1.232 56.923 58.100 0.092 0.000 1.037 67 Y CB 2.028 40.569 38.460 0.135 0.000 1.305 67 Y HN 0.503 nan 8.280 nan 0.000 0.463 68 T N 0.826 115.482 114.554 0.171 0.000 3.012 68 T HA 0.226 4.580 4.350 0.006 0.000 0.330 68 T C -1.709 172.811 174.700 -0.300 0.000 1.321 68 T CA -0.636 61.435 62.100 -0.048 0.000 1.067 68 T CB 1.632 70.428 68.868 -0.120 0.000 1.235 68 T HN 0.885 nan 8.240 nan 0.000 0.479 69 E N 2.602 122.476 120.200 -0.542 0.000 2.373 69 E HA 0.586 4.939 4.350 0.006 0.000 0.267 69 E C -0.618 175.863 176.600 -0.199 0.000 1.032 69 E CA -0.206 55.720 56.400 -0.790 0.000 0.889 69 E CB 0.435 29.743 29.700 -0.654 0.000 0.984 69 E HN 0.487 nan 8.360 nan 0.000 0.425 70 F N -0.243 119.455 119.950 -0.420 0.000 2.741 70 F HA 0.453 4.983 4.527 0.005 0.000 0.311 70 F C -1.488 174.203 175.800 -0.182 0.000 1.149 70 F CA -0.947 56.893 58.000 -0.267 0.000 0.930 70 F CB 1.628 40.415 39.000 -0.355 0.000 1.312 70 F HN 0.127 nan 8.300 nan 0.000 0.450 71 T N 3.325 117.622 114.554 -0.428 0.000 2.934 71 T HA 0.418 4.771 4.350 0.006 0.000 0.328 71 T C -2.799 171.692 174.700 -0.348 0.000 1.068 71 T CA -1.265 60.581 62.100 -0.422 0.000 1.018 71 T CB 1.196 69.978 68.868 -0.143 0.000 1.009 71 T HN 0.340 nan 8.240 nan 0.000 0.471 72 P HA 0.185 nan 4.420 nan 0.000 0.266 72 P C 0.004 177.378 177.300 0.123 0.000 1.193 72 P CA -0.077 63.015 63.100 -0.014 0.000 0.770 72 P CB 0.416 32.170 31.700 0.090 0.000 0.836 73 T N -2.454 112.255 114.554 0.257 0.000 2.907 73 T HA 0.288 4.642 4.350 0.006 0.000 0.290 73 T C 0.827 175.631 174.700 0.172 0.000 1.066 73 T CA -0.741 61.459 62.100 0.166 0.000 1.012 73 T CB 1.535 70.486 68.868 0.138 0.000 1.184 73 T HN 0.423 nan 8.240 nan 0.000 0.522 74 E N -0.227 120.036 120.200 0.106 0.000 2.418 74 E HA -0.029 4.324 4.350 0.006 0.000 0.197 74 E C 1.204 177.850 176.600 0.076 0.000 1.026 74 E CA 0.727 57.175 56.400 0.081 0.000 0.862 74 E CB 0.074 29.803 29.700 0.050 0.000 0.799 74 E HN 0.606 nan 8.360 nan 0.000 0.518 75 K N -0.216 120.235 120.400 0.085 0.000 2.474 75 K HA 0.094 4.418 4.320 0.006 0.000 0.204 75 K C -0.251 176.384 176.600 0.059 0.000 1.220 75 K CA -0.274 56.049 56.287 0.059 0.000 0.966 75 K CB 0.743 33.266 32.500 0.037 0.000 1.049 75 K HN -0.039 nan 8.250 nan 0.000 0.554 76 D N 3.085 123.540 120.400 0.092 0.000 2.383 76 D HA 0.034 4.678 4.640 0.006 0.000 0.252 76 D C -0.424 175.891 176.300 0.025 0.000 1.166 76 D CA 0.604 54.609 54.000 0.008 0.000 0.879 76 D CB 0.934 41.743 40.800 0.014 0.000 1.164 76 D HN 0.098 nan 8.370 nan 0.000 0.462 77 E N 1.570 121.712 120.200 -0.097 0.000 2.231 77 E HA 0.384 4.737 4.350 0.006 0.000 0.277 77 E C -0.790 175.715 176.600 -0.158 0.000 0.999 77 E CA -0.547 55.856 56.400 0.005 0.000 0.827 77 E CB 1.188 30.893 29.700 0.008 0.000 1.101 77 E HN 0.339 nan 8.360 nan 0.000 0.393 78 Y N 0.355 120.803 120.300 0.247 0.000 2.477 78 Y HA 0.658 5.211 4.550 0.005 0.000 0.347 78 Y C -0.139 175.851 175.900 0.149 0.000 0.981 78 Y CA -0.797 57.395 58.100 0.154 0.000 1.033 78 Y CB 2.276 40.789 38.460 0.088 0.000 1.245 78 Y HN 0.613 nan 8.280 nan 0.000 0.455 79 A N 0.902 123.841 122.820 0.198 0.000 2.594 79 A HA 0.718 5.042 4.320 0.006 0.000 0.291 79 A C -1.768 175.850 177.584 0.057 0.000 1.105 79 A CA -0.737 51.379 52.037 0.132 0.000 0.694 79 A CB 1.251 20.303 19.000 0.087 0.000 1.291 79 A HN 0.816 nan 8.150 nan 0.000 0.410 80 c N 0.817 119.440 118.600 0.039 0.000 2.322 80 c HA 0.792 5.366 4.570 0.006 0.000 0.324 80 c C 0.153 174.223 174.090 -0.035 0.000 1.284 80 c CA -0.473 55.845 56.329 -0.018 0.000 1.606 80 c CB 0.181 42.683 42.510 -0.013 0.000 2.251 80 c HN 0.838 nan 8.230 nan 0.000 0.502 81 R N 4.803 125.259 120.500 -0.073 0.000 2.343 81 R HA 0.714 5.057 4.340 0.006 0.000 0.320 81 R C -1.730 174.495 176.300 -0.124 0.000 0.956 81 R CA -0.298 55.755 56.100 -0.077 0.000 0.836 81 R CB 1.131 31.392 30.300 -0.064 0.000 1.151 81 R HN 0.630 nan 8.270 nan 0.000 0.450 82 V N 4.659 124.507 119.914 -0.109 0.000 2.409 82 V HA 0.329 4.453 4.120 0.006 0.000 0.291 82 V C -0.514 175.524 176.094 -0.094 0.000 1.020 82 V CA -0.976 61.238 62.300 -0.143 0.000 0.848 82 V CB 1.543 33.273 31.823 -0.155 0.000 0.990 82 V HN 0.716 nan 8.190 nan 0.000 0.430 83 N N 2.913 121.557 118.700 -0.093 0.000 2.314 83 N HA 0.512 5.255 4.740 0.006 0.000 0.304 83 N C -1.191 174.327 175.510 0.013 0.000 1.073 83 N CA -0.375 52.652 53.050 -0.039 0.000 0.822 83 N CB 1.475 39.933 38.487 -0.048 0.000 1.280 83 N HN 0.896 nan 8.380 nan 0.000 0.489 84 H N 1.979 121.001 119.070 -0.081 0.000 3.079 84 H HA 0.138 4.698 4.556 0.006 0.000 0.356 84 H C 0.043 175.361 175.328 -0.016 0.000 1.221 84 H CA -0.497 55.515 56.048 -0.061 0.000 1.185 84 H CB 1.683 31.399 29.762 -0.077 0.000 1.882 84 H HN 0.286 nan 8.280 nan 0.000 0.543 85 V N 3.535 123.181 119.914 -0.446 0.000 2.660 85 V HA -0.226 3.898 4.120 0.006 0.000 0.257 85 V C 1.896 177.955 176.094 -0.058 0.000 1.088 85 V CA 3.105 65.271 62.300 -0.224 0.000 1.106 85 V CB -0.635 31.039 31.823 -0.247 0.000 0.686 85 V HN 0.884 nan 8.190 nan 0.000 0.481 86 T N -2.439 112.162 114.554 0.079 0.000 3.067 86 T HA 0.222 4.575 4.350 0.006 0.000 0.257 86 T C 0.607 175.375 174.700 0.113 0.000 1.105 86 T CA 0.037 62.231 62.100 0.158 0.000 1.104 86 T CB -0.277 68.766 68.868 0.292 0.000 0.925 86 T HN 0.372 nan 8.240 nan 0.000 0.498 87 L N 2.845 124.130 121.223 0.104 0.000 2.292 87 L HA 0.383 4.726 4.340 0.006 0.000 0.284 87 L C 1.762 178.650 176.870 0.030 0.000 1.065 87 L CA -0.590 54.286 54.840 0.060 0.000 0.806 87 L CB 1.371 43.461 42.059 0.051 0.000 1.175 87 L HN 0.206 nan 8.230 nan 0.000 0.431 88 S N 1.785 117.499 115.700 0.023 0.000 2.453 88 S HA -0.072 4.402 4.470 0.006 0.000 0.231 88 S C 0.435 175.038 174.600 0.005 0.000 1.005 88 S CA 0.342 58.550 58.200 0.012 0.000 0.949 88 S CB -0.128 63.079 63.200 0.012 0.000 0.774 88 S HN 0.767 nan 8.310 nan 0.000 0.510 89 Q N -0.665 119.138 119.800 0.005 0.000 2.534 89 Q HA 0.649 4.993 4.340 0.006 0.000 0.290 89 Q C -3.497 172.500 176.000 -0.004 0.000 0.991 89 Q CA -2.544 53.258 55.803 -0.002 0.000 0.783 89 Q CB 0.521 29.258 28.738 -0.002 0.000 1.470 89 Q HN -0.053 nan 8.270 nan 0.000 0.406 90 P HA 0.050 nan 4.420 nan 0.000 0.267 90 P C -1.262 176.028 177.300 -0.018 0.000 1.205 90 P CA -0.051 63.036 63.100 -0.021 0.000 0.765 90 P CB 0.533 32.215 31.700 -0.030 0.000 0.828 91 K N 3.801 124.188 120.400 -0.021 0.000 2.201 91 K HA 0.410 4.733 4.320 0.006 0.000 0.278 91 K C -0.606 175.984 176.600 -0.017 0.000 1.027 91 K CA -0.492 55.787 56.287 -0.014 0.000 0.909 91 K CB 0.435 32.929 32.500 -0.011 0.000 1.062 91 K HN 0.430 nan 8.250 nan 0.000 0.465 92 I N 4.523 125.091 120.570 -0.004 0.000 2.378 92 I HA 0.247 4.420 4.170 0.006 0.000 0.291 92 I C -0.765 175.365 176.117 0.022 0.000 0.992 92 I CA -1.204 60.098 61.300 0.003 0.000 1.154 92 I CB 1.947 39.949 38.000 0.004 0.000 1.315 92 I HN 0.254 nan 8.210 nan 0.000 0.448 93 V N 6.653 126.589 119.914 0.037 0.000 2.376 93 V HA 0.286 4.410 4.120 0.006 0.000 0.287 93 V C 0.205 176.358 176.094 0.098 0.000 1.015 93 V CA -1.002 61.337 62.300 0.065 0.000 0.834 93 V CB 1.404 33.272 31.823 0.076 0.000 1.001 93 V HN 0.676 nan 8.190 nan 0.000 0.428 94 K N 2.760 123.221 120.400 0.103 0.000 2.276 94 K HA 0.135 4.458 4.320 0.006 0.000 0.259 94 K C -0.493 176.246 176.600 0.231 0.000 1.001 94 K CA -0.379 55.996 56.287 0.146 0.000 0.927 94 K CB 1.046 33.605 32.500 0.100 0.000 0.969 94 K HN 0.674 nan 8.250 nan 0.000 0.490 95 W N 3.210 124.564 121.300 0.091 0.000 2.332 95 W HA 0.119 4.782 4.660 0.006 0.000 0.306 95 W C -0.855 175.733 176.519 0.114 0.000 1.149 95 W CA -0.596 56.812 57.345 0.105 0.000 1.271 95 W CB 0.390 29.914 29.460 0.107 0.000 1.243 95 W HN 0.430 nan 8.180 nan 0.000 0.459 96 D N 5.307 125.576 120.400 -0.218 0.000 2.329 96 D HA 0.172 4.815 4.640 0.006 0.000 0.232 96 D C 1.373 177.338 176.300 -0.558 0.000 1.088 96 D CA -0.438 53.340 54.000 -0.369 0.000 0.835 96 D CB 1.135 41.862 40.800 -0.122 0.000 1.078 96 D HN 0.645 nan 8.370 nan 0.000 0.495 97 R N 2.326 122.353 120.500 -0.788 0.000 2.236 97 R HA 0.111 4.454 4.340 0.006 0.000 0.208 97 R C 0.018 176.217 176.300 -0.168 0.000 1.036 97 R CA 0.432 56.230 56.100 -0.505 0.000 1.001 97 R CB -0.215 29.753 30.300 -0.553 0.000 0.896 97 R HN 0.407 nan 8.270 nan 0.000 0.464 98 D N 0.000 120.304 120.400 -0.160 0.000 6.856 98 D HA 0.000 4.643 4.640 0.006 0.000 0.175 98 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 98 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683