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 2z46_1_A DATA FIRST_RESID 2 DATA SEQUENCE EFKKVAKETA ITLQSYLTYQ AVRLISQQLS ETNPGQAIWL GEFSKRHPIQ DATA SEQUENCE ESDLYLEAMM LENKELVLRI LTVRENLAEG VLEFLPEMVL SQIKQSNGNH DATA SEQUENCE RRSLLERLT 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.452 176.600 -0.247 0.000 1.382 2 E CA 0.000 56.146 56.400 -0.424 0.000 0.976 2 E CB 0.000 29.153 29.700 -0.912 0.000 0.812 3 F N 2.665 122.613 119.950 -0.003 0.000 2.118 3 F HA 0.104 4.630 4.527 -0.001 0.000 0.293 3 F C 2.106 177.905 175.800 -0.002 0.000 1.102 3 F CA 0.830 58.829 58.000 -0.003 0.000 1.247 3 F CB -0.489 38.510 39.000 -0.002 0.000 1.017 3 F HN -0.125 nan 8.300 nan 0.000 0.475 4 K N 0.719 121.226 120.400 0.178 0.000 2.189 4 K HA -0.213 4.106 4.320 -0.001 0.000 0.207 4 K C 2.009 178.650 176.600 0.069 0.000 1.046 4 K CA 1.030 57.378 56.287 0.102 0.000 0.928 4 K CB -0.459 32.080 32.500 0.065 0.000 0.720 4 K HN 0.154 nan 8.250 nan 0.000 0.458 5 K N 0.959 121.393 120.400 0.056 0.000 2.001 5 K HA -0.045 4.274 4.320 -0.001 0.000 0.208 5 K C 2.245 178.874 176.600 0.047 0.000 1.048 5 K CA 0.794 57.104 56.287 0.038 0.000 0.932 5 K CB -0.583 31.929 32.500 0.020 0.000 0.715 5 K HN -0.069 nan 8.250 nan 0.000 0.437 6 V N 1.497 121.452 119.914 0.068 0.000 2.233 6 V HA -0.274 3.846 4.120 -0.001 0.000 0.247 6 V C 2.471 178.598 176.094 0.055 0.000 1.050 6 V CA 2.151 64.491 62.300 0.067 0.000 1.010 6 V CB -0.899 30.984 31.823 0.101 0.000 0.637 6 V HN 0.393 nan 8.190 nan 0.000 0.444 7 A N -0.546 122.317 122.820 0.071 0.000 1.997 7 A HA -0.332 3.988 4.320 -0.001 0.000 0.221 7 A C 2.357 179.960 177.584 0.033 0.000 1.172 7 A CA 2.464 54.527 52.037 0.044 0.000 0.645 7 A CB -0.548 18.484 19.000 0.052 0.000 0.813 7 A HN 0.543 nan 8.150 nan 0.000 0.454 8 K N -0.380 120.042 120.400 0.037 0.000 2.007 8 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 8 K C 1.935 178.550 176.600 0.025 0.000 1.047 8 K CA 1.577 57.881 56.287 0.029 0.000 0.937 8 K CB -0.246 32.271 32.500 0.028 0.000 0.718 8 K HN 0.599 nan 8.250 nan 0.000 0.438 9 E N -0.148 120.066 120.200 0.024 0.000 2.085 9 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 9 E C 1.885 178.494 176.600 0.015 0.000 0.994 9 E CA 2.046 58.458 56.400 0.019 0.000 0.801 9 E CB -0.030 29.680 29.700 0.017 0.000 0.743 9 E HN 0.398 nan 8.360 nan 0.000 0.453 10 T N 0.706 115.269 114.554 0.014 0.000 2.652 10 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 10 T C 2.003 176.711 174.700 0.013 0.000 1.039 10 T CA 1.341 63.444 62.100 0.006 0.000 1.153 10 T CB -0.361 68.507 68.868 0.001 0.000 0.863 10 T HN 0.279 nan 8.240 nan 0.000 0.428 11 A N 0.978 123.809 122.820 0.018 0.000 1.908 11 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 11 A C 2.236 179.840 177.584 0.033 0.000 1.181 11 A CA 1.432 53.484 52.037 0.025 0.000 0.627 11 A CB -0.852 18.162 19.000 0.023 0.000 0.818 11 A HN 0.431 nan 8.150 nan 0.000 0.445 12 I N -0.622 119.967 120.570 0.031 0.000 2.226 12 I HA -0.202 3.968 4.170 -0.001 0.000 0.245 12 I C 2.630 178.773 176.117 0.044 0.000 1.100 12 I CA 1.979 63.301 61.300 0.036 0.000 1.374 12 I CB -0.591 37.427 38.000 0.031 0.000 1.057 12 I HN 0.241 nan 8.210 nan 0.000 0.413 13 T N 0.216 114.791 114.554 0.035 0.000 2.708 13 T HA -0.131 4.219 4.350 -0.001 0.000 0.266 13 T C 1.850 176.595 174.700 0.076 0.000 1.037 13 T CA 1.172 63.294 62.100 0.037 0.000 1.146 13 T CB -0.234 68.634 68.868 0.001 0.000 0.865 13 T HN 0.057 nan 8.240 nan 0.000 0.435 14 L N 1.297 122.562 121.223 0.071 0.000 2.079 14 L HA -0.067 4.273 4.340 -0.001 0.000 0.210 14 L C 2.581 179.535 176.870 0.140 0.000 1.081 14 L CA 1.645 56.557 54.840 0.119 0.000 0.752 14 L CB -0.885 41.221 42.059 0.079 0.000 0.896 14 L HN 0.322 nan 8.230 nan 0.000 0.433 15 Q N -1.193 118.664 119.800 0.095 0.000 2.061 15 Q HA -0.220 4.120 4.340 -0.001 0.000 0.204 15 Q C 2.245 178.305 176.000 0.100 0.000 0.984 15 Q CA 2.200 58.054 55.803 0.085 0.000 0.846 15 Q CB 0.031 28.808 28.738 0.064 0.000 0.902 15 Q HN 0.485 nan 8.270 nan 0.000 0.421 16 S N -0.450 115.314 115.700 0.106 0.000 2.368 16 S HA -0.154 4.316 4.470 -0.001 0.000 0.224 16 S C 1.504 176.193 174.600 0.149 0.000 1.029 16 S CA 1.086 59.348 58.200 0.104 0.000 0.988 16 S CB -0.415 62.833 63.200 0.080 0.000 0.838 16 S HN 0.479 nan 8.310 nan 0.000 0.462 17 Y N 2.206 122.541 120.300 0.060 0.000 2.163 17 Y HA 0.015 4.564 4.550 -0.001 0.000 0.288 17 Y C 1.839 177.845 175.900 0.177 0.000 1.136 17 Y CA 1.194 59.358 58.100 0.106 0.000 1.147 17 Y CB -0.414 38.084 38.460 0.063 0.000 0.987 17 Y HN 0.130 nan 8.280 nan 0.000 0.509 18 L N -0.877 120.420 121.223 0.124 0.000 2.265 18 L HA -0.206 4.133 4.340 -0.001 0.000 0.215 18 L C 2.144 179.005 176.870 -0.014 0.000 1.117 18 L CA 1.540 56.394 54.840 0.023 0.000 0.782 18 L CB -0.783 41.322 42.059 0.076 0.000 0.914 18 L HN 0.233 nan 8.230 nan 0.000 0.441 19 T N -1.133 113.439 114.554 0.031 0.000 2.812 19 T HA -0.234 4.116 4.350 -0.001 0.000 0.264 19 T C 1.702 176.398 174.700 -0.005 0.000 1.042 19 T CA 1.365 63.485 62.100 0.033 0.000 1.140 19 T CB -0.368 68.544 68.868 0.073 0.000 0.870 19 T HN 0.409 nan 8.240 nan 0.000 0.445 20 Y N 2.027 122.238 120.300 -0.149 0.000 2.207 20 Y HA -0.168 4.381 4.550 -0.001 0.000 0.287 20 Y C 2.455 178.236 175.900 -0.199 0.000 1.156 20 Y CA 1.250 59.234 58.100 -0.194 0.000 1.182 20 Y CB -0.375 37.949 38.460 -0.228 0.000 0.979 20 Y HN 0.067 nan 8.280 nan 0.000 0.521 21 Q N 0.394 119.885 119.800 -0.516 0.000 2.123 21 Q HA -0.092 4.248 4.340 -0.001 0.000 0.199 21 Q C 2.577 178.388 176.000 -0.315 0.000 0.966 21 Q CA 1.236 56.715 55.803 -0.539 0.000 0.845 21 Q CB -0.519 28.012 28.738 -0.346 0.000 0.907 21 Q HN 0.669 nan 8.270 nan 0.000 0.439 22 A N 0.464 123.172 122.820 -0.186 0.000 1.877 22 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 22 A C 2.423 179.951 177.584 -0.094 0.000 1.186 22 A CA 1.461 53.439 52.037 -0.098 0.000 0.620 22 A CB -0.698 18.281 19.000 -0.036 0.000 0.822 22 A HN 0.194 nan 8.150 nan 0.000 0.443 23 V N 0.182 120.037 119.914 -0.097 0.000 2.287 23 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 23 V C 2.673 178.705 176.094 -0.103 0.000 1.053 23 V CA 2.224 64.499 62.300 -0.040 0.000 1.027 23 V CB -0.853 30.991 31.823 0.035 0.000 0.646 23 V HN 0.496 nan 8.190 nan 0.000 0.447 24 R N -0.660 119.685 120.500 -0.258 0.000 2.082 24 R HA -0.141 4.198 4.340 -0.001 0.000 0.234 24 R C 2.353 178.571 176.300 -0.137 0.000 1.136 24 R CA 1.497 57.453 56.100 -0.240 0.000 0.935 24 R CB -0.736 29.312 30.300 -0.420 0.000 0.842 24 R HN 0.322 nan 8.270 nan 0.000 0.430 25 L N 1.191 122.330 121.223 -0.140 0.000 2.021 25 L HA -0.246 4.093 4.340 -0.001 0.000 0.215 25 L C 2.273 179.114 176.870 -0.049 0.000 1.074 25 L CA 1.907 56.698 54.840 -0.081 0.000 0.760 25 L CB -0.686 41.328 42.059 -0.074 0.000 0.889 25 L HN 0.255 nan 8.230 nan 0.000 0.433 26 I N -1.496 119.049 120.570 -0.041 0.000 2.286 26 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 26 I C 2.689 178.805 176.117 -0.001 0.000 1.104 26 I CA 1.037 62.327 61.300 -0.015 0.000 1.397 26 I CB -0.241 37.757 38.000 -0.003 0.000 1.072 26 I HN 0.184 nan 8.210 nan 0.000 0.417 27 S N 0.153 115.854 115.700 0.001 0.000 2.383 27 S HA -0.262 4.207 4.470 -0.001 0.000 0.229 27 S C 2.003 176.610 174.600 0.011 0.000 1.030 27 S CA 1.677 59.889 58.200 0.021 0.000 1.002 27 S CB -0.127 63.084 63.200 0.019 0.000 0.829 27 S HN 0.438 nan 8.310 nan 0.000 0.467 28 Q N 0.037 119.833 119.800 -0.007 0.000 2.046 28 Q HA -0.118 4.221 4.340 -0.001 0.000 0.200 28 Q C 2.466 178.465 176.000 -0.002 0.000 0.975 28 Q CA 1.476 57.276 55.803 -0.006 0.000 0.836 28 Q CB -0.224 28.504 28.738 -0.017 0.000 0.896 28 Q HN 0.568 nan 8.270 nan 0.000 0.428 29 Q N 0.398 120.195 119.800 -0.006 0.000 2.096 29 Q HA -0.136 4.203 4.340 -0.001 0.000 0.204 29 Q C 2.023 178.023 176.000 0.001 0.000 0.982 29 Q CA 1.116 56.917 55.803 -0.004 0.000 0.850 29 Q CB 0.005 28.738 28.738 -0.008 0.000 0.901 29 Q HN 0.355 nan 8.270 nan 0.000 0.422 30 L N 0.052 121.279 121.223 0.006 0.000 2.141 30 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 30 L C 2.470 179.351 176.870 0.018 0.000 1.094 30 L CA 1.158 56.006 54.840 0.012 0.000 0.763 30 L CB -0.505 41.569 42.059 0.024 0.000 0.908 30 L HN 0.320 nan 8.230 nan 0.000 0.437 31 S N -1.012 114.701 115.700 0.021 0.000 2.419 31 S HA -0.238 4.232 4.470 -0.001 0.000 0.233 31 S C 1.727 176.336 174.600 0.016 0.000 1.016 31 S CA 1.401 59.615 58.200 0.023 0.000 0.974 31 S CB -0.135 63.078 63.200 0.022 0.000 0.786 31 S HN 0.489 nan 8.310 nan 0.000 0.492 32 E N 0.679 120.885 120.200 0.010 0.000 2.057 32 E HA 0.009 4.359 4.350 -0.001 0.000 0.190 32 E C 1.873 178.476 176.600 0.004 0.000 0.969 32 E CA 1.178 57.581 56.400 0.006 0.000 0.812 32 E CB 0.003 29.705 29.700 0.003 0.000 0.777 32 E HN 0.544 nan 8.360 nan 0.000 0.455 33 T N 0.322 114.877 114.554 0.002 0.000 2.896 33 T HA -0.020 4.329 4.350 -0.001 0.000 0.263 33 T C 0.715 175.413 174.700 -0.003 0.000 1.050 33 T CA 0.802 62.901 62.100 -0.003 0.000 1.140 33 T CB 0.071 68.934 68.868 -0.007 0.000 0.877 33 T HN -0.029 nan 8.240 nan 0.000 0.457 34 N N 0.439 119.140 118.700 0.001 0.000 2.722 34 N HA 0.240 4.980 4.740 -0.001 0.000 0.242 34 N C -2.696 172.824 175.510 0.016 0.000 1.398 34 N CA -1.706 51.344 53.050 0.000 0.000 0.755 34 N CB 1.478 39.956 38.487 -0.014 0.000 1.268 34 N HN -0.109 nan 8.380 nan 0.000 0.522 35 P HA -0.086 nan 4.420 nan 0.000 0.216 35 P C 1.365 178.697 177.300 0.053 0.000 1.154 35 P CA 1.535 64.656 63.100 0.035 0.000 0.865 35 P CB 0.164 31.881 31.700 0.028 0.000 0.789 36 G N -0.331 108.496 108.800 0.046 0.000 2.476 36 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.218 36 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.218 36 G C 1.628 176.590 174.900 0.105 0.000 1.164 36 G CA 0.723 45.862 45.100 0.066 0.000 0.768 36 G HN 0.235 nan 8.290 nan 0.000 0.560 37 Q N 0.365 120.201 119.800 0.060 0.000 2.050 37 Q HA -0.028 4.311 4.340 -0.001 0.000 0.202 37 Q C 3.069 179.170 176.000 0.167 0.000 0.980 37 Q CA 1.446 57.291 55.803 0.070 0.000 0.840 37 Q CB -0.727 28.000 28.738 -0.018 0.000 0.898 37 Q HN 0.443 nan 8.270 nan 0.000 0.424 38 A N 1.162 124.051 122.820 0.114 0.000 1.908 38 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 38 A C 2.047 179.718 177.584 0.146 0.000 1.181 38 A CA 1.268 53.375 52.037 0.116 0.000 0.627 38 A CB -0.483 18.559 19.000 0.072 0.000 0.818 38 A HN 0.258 nan 8.150 nan 0.000 0.445 39 I N -2.332 118.325 120.570 0.145 0.000 2.202 39 I HA -0.208 3.962 4.170 -0.001 0.000 0.242 39 I C 2.301 178.527 176.117 0.180 0.000 1.091 39 I CA 0.948 62.329 61.300 0.135 0.000 1.368 39 I CB -1.644 36.421 38.000 0.109 0.000 1.058 39 I HN 0.726 nan 8.210 nan 0.000 0.410 40 W N 1.866 123.196 121.300 0.050 0.000 2.318 40 W HA -0.307 4.353 4.660 -0.001 0.000 0.313 40 W C 2.553 179.137 176.519 0.108 0.000 1.221 40 W CA 1.902 59.286 57.345 0.065 0.000 1.266 40 W CB -0.402 29.075 29.460 0.029 0.000 1.150 40 W HN 0.102 nan 8.180 nan 0.000 0.496 41 L N 1.270 122.796 121.223 0.504 0.000 2.079 41 L HA 0.007 4.346 4.340 -0.001 0.000 0.210 41 L C 2.315 179.310 176.870 0.208 0.000 1.081 41 L CA 2.732 57.802 54.840 0.382 0.000 0.752 41 L CB -1.477 40.785 42.059 0.338 0.000 0.896 41 L HN 0.097 nan 8.230 nan 0.000 0.433 42 G N -1.378 107.510 108.800 0.147 0.000 2.394 42 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.215 42 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.215 42 G C 1.417 176.343 174.900 0.044 0.000 1.165 42 G CA 0.447 45.607 45.100 0.100 0.000 0.784 42 G HN 0.414 nan 8.290 nan 0.000 0.535 43 E N 0.126 120.316 120.200 -0.017 0.000 2.085 43 E HA -0.127 4.223 4.350 -0.001 0.000 0.194 43 E C 2.057 178.575 176.600 -0.136 0.000 0.994 43 E CA 0.606 56.950 56.400 -0.093 0.000 0.801 43 E CB -0.372 29.238 29.700 -0.150 0.000 0.743 43 E HN 0.470 nan 8.360 nan 0.000 0.453 44 F N 2.127 121.846 119.950 -0.385 0.000 2.075 44 F HA -0.187 4.339 4.527 -0.001 0.000 0.297 44 F C 2.456 178.263 175.800 0.011 0.000 1.113 44 F CA 1.625 59.421 58.000 -0.339 0.000 1.218 44 F CB -0.262 38.333 39.000 -0.676 0.000 0.984 44 F HN -0.130 nan 8.300 nan 0.000 0.472 45 S N -0.051 115.786 115.700 0.228 0.000 2.465 45 S HA -0.229 4.241 4.470 -0.001 0.000 0.241 45 S C 1.900 176.533 174.600 0.055 0.000 1.000 45 S CA 1.264 59.617 58.200 0.255 0.000 0.964 45 S CB -0.403 62.949 63.200 0.254 0.000 0.763 45 S HN 0.382 nan 8.310 nan 0.000 0.512 46 K N 1.286 121.673 120.400 -0.022 0.000 2.007 46 K HA 0.059 4.378 4.320 -0.001 0.000 0.206 46 K C 1.930 178.447 176.600 -0.139 0.000 1.047 46 K CA 0.772 57.020 56.287 -0.064 0.000 0.937 46 K CB -0.004 32.459 32.500 -0.063 0.000 0.718 46 K HN 0.200 nan 8.250 nan 0.000 0.438 47 R N -0.368 119.994 120.500 -0.231 0.000 2.323 47 R HA 0.017 4.357 4.340 -0.001 0.000 0.198 47 R C -0.252 175.636 176.300 -0.687 0.000 0.988 47 R CA 0.466 56.330 56.100 -0.394 0.000 1.041 47 R CB -0.055 30.007 30.300 -0.397 0.000 0.926 47 R HN 0.238 nan 8.270 nan 0.000 0.476 48 H N -0.408 118.476 119.070 -0.310 0.000 3.240 48 H HA 0.208 4.764 4.556 -0.001 0.000 0.326 48 H C -2.619 172.716 175.328 0.011 0.000 1.015 48 H CA -2.008 53.916 56.048 -0.208 0.000 1.504 48 H CB 1.621 31.080 29.762 -0.504 0.000 1.754 48 H HN -0.145 nan 8.280 nan 0.000 0.505 49 P HA -0.043 nan 4.420 nan 0.000 0.257 49 P C 1.015 178.315 177.300 -0.001 0.000 1.227 49 P CA 0.069 63.184 63.100 0.024 0.000 0.981 49 P CB 0.309 32.013 31.700 0.006 0.000 1.044 50 I N 2.475 122.943 120.570 -0.170 0.000 2.761 50 I HA -0.237 3.932 4.170 -0.001 0.000 0.266 50 I C 1.763 177.760 176.117 -0.201 0.000 1.239 50 I CA 1.598 62.617 61.300 -0.469 0.000 1.451 50 I CB -0.318 37.385 38.000 -0.495 0.000 1.096 50 I HN 0.489 nan 8.210 nan 0.000 0.465 51 Q N 0.795 120.543 119.800 -0.087 0.000 2.137 51 Q HA -0.121 4.218 4.340 -0.001 0.000 0.198 51 Q C 0.324 176.330 176.000 0.009 0.000 0.960 51 Q CA 0.690 56.471 55.803 -0.035 0.000 0.847 51 Q CB 0.186 28.905 28.738 -0.033 0.000 0.915 51 Q HN 0.471 nan 8.270 nan 0.000 0.448 52 E N 1.587 121.807 120.200 0.033 0.000 2.053 52 E HA -0.036 4.314 4.350 -0.001 0.000 0.297 52 E C 0.953 177.626 176.600 0.121 0.000 1.173 52 E CA 0.298 56.742 56.400 0.074 0.000 1.219 52 E CB 0.303 30.057 29.700 0.090 0.000 1.103 52 E HN 0.292 nan 8.360 nan 0.000 0.476 53 S N 1.982 117.742 115.700 0.100 0.000 2.374 53 S HA -0.238 4.232 4.470 -0.001 0.000 0.227 53 S C 1.187 175.911 174.600 0.206 0.000 1.037 53 S CA 1.474 59.759 58.200 0.142 0.000 1.024 53 S CB 0.090 63.352 63.200 0.103 0.000 0.861 53 S HN 0.229 nan 8.310 nan 0.000 0.456 54 D N 1.230 121.718 120.400 0.146 0.000 2.103 54 D HA 0.048 4.687 4.640 -0.001 0.000 0.199 54 D C 2.143 178.527 176.300 0.140 0.000 0.978 54 D CA 0.757 54.833 54.000 0.126 0.000 0.829 54 D CB -0.373 40.479 40.800 0.087 0.000 0.981 54 D HN 0.282 nan 8.370 nan 0.000 0.464 55 L N 0.370 121.682 121.223 0.148 0.000 2.079 55 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 55 L C 2.323 179.314 176.870 0.203 0.000 1.081 55 L CA 1.322 56.255 54.840 0.154 0.000 0.752 55 L CB -1.183 40.964 42.059 0.147 0.000 0.896 55 L HN 0.145 nan 8.230 nan 0.000 0.433 56 Y N 0.803 121.174 120.300 0.119 0.000 2.049 56 Y HA -0.266 4.284 4.550 -0.001 0.000 0.277 56 Y C 2.615 178.613 175.900 0.164 0.000 1.143 56 Y CA 1.726 59.923 58.100 0.162 0.000 1.115 56 Y CB -0.442 38.120 38.460 0.169 0.000 0.975 56 Y HN 0.009 nan 8.280 nan 0.000 0.487 57 L N -0.015 121.307 121.223 0.165 0.000 2.083 57 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 57 L C 2.499 179.357 176.870 -0.021 0.000 1.083 57 L CA 1.680 56.533 54.840 0.021 0.000 0.752 57 L CB -0.598 41.517 42.059 0.093 0.000 0.899 57 L HN 0.323 nan 8.230 nan 0.000 0.433 58 E N 0.197 120.415 120.200 0.031 0.000 2.012 58 E HA -0.282 4.067 4.350 -0.001 0.000 0.197 58 E C 2.287 178.887 176.600 0.000 0.000 1.007 58 E CA 1.423 57.836 56.400 0.022 0.000 0.816 58 E CB -0.129 29.602 29.700 0.052 0.000 0.762 58 E HN 0.459 nan 8.360 nan 0.000 0.451 59 A N 0.882 123.707 122.820 0.009 0.000 1.917 59 A HA -0.260 4.060 4.320 -0.001 0.000 0.219 59 A C 2.182 179.753 177.584 -0.022 0.000 1.182 59 A CA 1.937 53.979 52.037 0.007 0.000 0.633 59 A CB -0.607 18.307 19.000 -0.143 0.000 0.819 59 A HN 0.413 nan 8.150 nan 0.000 0.448 60 M N -2.080 117.413 119.600 -0.178 0.000 2.229 60 M HA -0.106 4.373 4.480 -0.001 0.000 0.264 60 M C 2.164 178.325 176.300 -0.231 0.000 1.063 60 M CA 1.889 56.903 55.300 -0.476 0.000 1.114 60 M CB -0.124 32.018 32.600 -0.764 0.000 1.387 60 M HN 0.445 nan 8.290 nan 0.000 0.420 61 M N 0.607 120.122 119.600 -0.141 0.000 2.149 61 M HA -0.192 4.288 4.480 -0.001 0.000 0.261 61 M C 1.573 177.836 176.300 -0.062 0.000 1.064 61 M CA 1.834 57.080 55.300 -0.090 0.000 1.102 61 M CB -0.424 32.144 32.600 -0.053 0.000 1.369 61 M HN 0.298 nan 8.290 nan 0.000 0.408 62 L N -1.269 119.934 121.223 -0.033 0.000 2.156 62 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 62 L C 1.971 178.846 176.870 0.007 0.000 1.095 62 L CA 1.151 55.992 54.840 0.000 0.000 0.770 62 L CB -0.692 41.388 42.059 0.035 0.000 0.914 62 L HN 0.371 nan 8.230 nan 0.000 0.439 63 E N -0.982 119.224 120.200 0.009 0.000 2.290 63 E HA 0.040 4.390 4.350 -0.001 0.000 0.197 63 E C 0.370 176.920 176.600 -0.084 0.000 0.948 63 E CA 0.120 56.557 56.400 0.061 0.000 0.895 63 E CB 0.398 30.265 29.700 0.278 0.000 0.865 63 E HN 0.162 nan 8.360 nan 0.000 0.486 64 N N 0.682 119.269 118.700 -0.188 0.000 2.751 64 N HA 0.078 4.817 4.740 -0.001 0.000 0.238 64 N C -0.161 175.201 175.510 -0.248 0.000 1.351 64 N CA 0.067 52.911 53.050 -0.342 0.000 0.751 64 N CB 0.806 38.859 38.487 -0.724 0.000 1.342 64 N HN -0.187 nan 8.380 nan 0.000 0.540 65 K N 0.848 121.144 120.400 -0.174 0.000 2.032 65 K HA -0.116 4.203 4.320 -0.001 0.000 0.209 65 K C 1.239 177.763 176.600 -0.127 0.000 1.048 65 K CA 1.686 57.897 56.287 -0.127 0.000 0.927 65 K CB 0.198 32.642 32.500 -0.094 0.000 0.712 65 K HN 0.413 nan 8.250 nan 0.000 0.441 66 E N 0.196 120.311 120.200 -0.143 0.000 2.110 66 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 66 E C 1.757 178.284 176.600 -0.122 0.000 0.988 66 E CA 0.670 56.996 56.400 -0.122 0.000 0.804 66 E CB -0.195 29.428 29.700 -0.129 0.000 0.745 66 E HN 0.075 nan 8.360 nan 0.000 0.458 67 L N 0.149 121.273 121.223 -0.164 0.000 2.044 67 L HA -0.057 4.282 4.340 -0.001 0.000 0.205 67 L C 2.289 179.102 176.870 -0.095 0.000 1.075 67 L CA 1.338 56.096 54.840 -0.137 0.000 0.747 67 L CB -0.668 41.279 42.059 -0.187 0.000 0.903 67 L HN 0.180 nan 8.230 nan 0.000 0.435 68 V N -0.737 119.107 119.914 -0.116 0.000 2.407 68 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 68 V C 2.409 178.475 176.094 -0.047 0.000 1.055 68 V CA 1.850 64.102 62.300 -0.080 0.000 1.049 68 V CB -0.325 31.434 31.823 -0.107 0.000 0.662 68 V HN 0.470 nan 8.190 nan 0.000 0.455 69 L N -0.073 121.116 121.223 -0.056 0.000 2.079 69 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 69 L C 2.893 179.745 176.870 -0.030 0.000 1.081 69 L CA 2.407 57.223 54.840 -0.040 0.000 0.752 69 L CB -0.581 41.450 42.059 -0.046 0.000 0.896 69 L HN 0.378 nan 8.230 nan 0.000 0.433 70 R N 0.435 120.914 120.500 -0.036 0.000 2.090 70 R HA -0.119 4.221 4.340 -0.001 0.000 0.228 70 R C 2.298 178.591 176.300 -0.011 0.000 1.110 70 R CA 1.071 57.155 56.100 -0.026 0.000 0.973 70 R CB -0.116 30.165 30.300 -0.033 0.000 0.869 70 R HN 0.262 nan 8.270 nan 0.000 0.440 71 I N 1.057 121.625 120.570 -0.003 0.000 2.127 71 I HA -0.348 3.822 4.170 -0.001 0.000 0.241 71 I C 2.187 178.316 176.117 0.019 0.000 1.075 71 I CA 1.367 62.679 61.300 0.021 0.000 1.334 71 I CB -0.311 37.722 38.000 0.055 0.000 1.040 71 I HN 0.210 nan 8.210 nan 0.000 0.405 72 L N -0.008 121.224 121.223 0.014 0.000 1.990 72 L HA -0.266 4.074 4.340 -0.001 0.000 0.213 72 L C 2.672 179.547 176.870 0.009 0.000 1.072 72 L CA 1.985 56.834 54.840 0.015 0.000 0.755 72 L CB -1.368 40.695 42.059 0.008 0.000 0.889 72 L HN 0.322 nan 8.230 nan 0.000 0.432 73 T N -0.556 113.999 114.554 0.001 0.000 2.674 73 T HA -0.155 4.195 4.350 -0.001 0.000 0.265 73 T C 2.021 176.721 174.700 0.000 0.000 1.039 73 T CA 1.452 63.551 62.100 -0.001 0.000 1.150 73 T CB -0.475 68.389 68.868 -0.007 0.000 0.864 73 T HN 0.058 nan 8.240 nan 0.000 0.427 74 V N 3.014 122.927 119.914 -0.001 0.000 2.287 74 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 74 V C 2.767 178.860 176.094 -0.001 0.000 1.053 74 V CA 2.258 64.556 62.300 -0.004 0.000 1.027 74 V CB -0.822 30.996 31.823 -0.009 0.000 0.646 74 V HN 0.566 nan 8.190 nan 0.000 0.447 75 R N 0.704 121.206 120.500 0.005 0.000 2.096 75 R HA -0.206 4.133 4.340 -0.001 0.000 0.235 75 R C 2.163 178.471 176.300 0.013 0.000 1.127 75 R CA 2.070 58.175 56.100 0.009 0.000 0.968 75 R CB -0.643 29.670 30.300 0.021 0.000 0.861 75 R HN 0.605 nan 8.270 nan 0.000 0.440 76 E N 0.997 121.204 120.200 0.012 0.000 2.038 76 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 76 E C 1.555 178.160 176.600 0.008 0.000 1.000 76 E CA 1.483 57.890 56.400 0.011 0.000 0.803 76 E CB -0.023 29.682 29.700 0.008 0.000 0.750 76 E HN 0.461 nan 8.360 nan 0.000 0.448 77 N N 0.789 119.492 118.700 0.006 0.000 2.166 77 N HA -0.179 4.561 4.740 -0.001 0.000 0.186 77 N C 2.106 177.623 175.510 0.012 0.000 1.019 77 N CA 0.772 53.826 53.050 0.007 0.000 0.856 77 N CB -0.292 38.199 38.487 0.005 0.000 0.993 77 N HN 0.254 nan 8.380 nan 0.000 0.426 78 L N 1.111 122.342 121.223 0.012 0.000 1.994 78 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 78 L C 2.453 179.339 176.870 0.027 0.000 1.071 78 L CA 1.232 56.083 54.840 0.018 0.000 0.745 78 L CB -0.468 41.594 42.059 0.005 0.000 0.892 78 L HN 0.106 nan 8.230 nan 0.000 0.431 79 A N -0.244 122.589 122.820 0.023 0.000 1.859 79 A HA -0.319 4.000 4.320 -0.001 0.000 0.217 79 A C 2.031 179.619 177.584 0.006 0.000 1.198 79 A CA 2.195 54.246 52.037 0.023 0.000 0.629 79 A CB -0.799 18.213 19.000 0.021 0.000 0.830 79 A HN 0.520 nan 8.150 nan 0.000 0.446 80 E N -1.178 119.020 120.200 -0.004 0.000 2.048 80 E HA -0.194 4.155 4.350 -0.001 0.000 0.202 80 E C 2.140 178.717 176.600 -0.038 0.000 1.021 80 E CA 1.127 57.511 56.400 -0.025 0.000 0.825 80 E CB -0.479 29.210 29.700 -0.018 0.000 0.756 80 E HN 0.623 nan 8.360 nan 0.000 0.454 81 G N 0.370 109.172 108.800 0.004 0.000 2.448 81 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.219 81 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.219 81 G C 1.670 176.623 174.900 0.089 0.000 1.127 81 G CA 1.236 46.365 45.100 0.048 0.000 0.766 81 G HN 0.319 nan 8.290 nan 0.000 0.552 82 V N -2.119 117.835 119.914 0.068 0.000 2.949 82 V HA 0.300 4.420 4.120 -0.001 0.000 0.245 82 V C 2.499 178.620 176.094 0.044 0.000 1.086 82 V CA 0.451 62.824 62.300 0.121 0.000 1.097 82 V CB -0.297 31.599 31.823 0.122 0.000 0.762 82 V HN 0.230 nan 8.190 nan 0.000 0.470 83 L N 0.301 121.506 121.223 -0.030 0.000 2.275 83 L HA -0.067 4.273 4.340 -0.001 0.000 0.215 83 L C 2.697 179.480 176.870 -0.144 0.000 1.119 83 L CA 1.749 56.558 54.840 -0.052 0.000 0.790 83 L CB -0.422 41.613 42.059 -0.041 0.000 0.919 83 L HN 0.459 nan 8.230 nan 0.000 0.443 84 E N 0.315 120.317 120.200 -0.330 0.000 2.023 84 E HA -0.221 4.128 4.350 -0.001 0.000 0.196 84 E C 1.549 177.866 176.600 -0.472 0.000 1.003 84 E CA 1.738 57.798 56.400 -0.567 0.000 0.809 84 E CB 0.002 29.023 29.700 -1.132 0.000 0.755 84 E HN 0.470 nan 8.360 nan 0.000 0.449 85 F N -0.095 119.861 119.950 0.010 0.000 2.765 85 F HA 0.174 4.700 4.527 -0.002 0.000 0.302 85 F C 1.609 177.414 175.800 0.007 0.000 1.111 85 F CA -0.096 57.909 58.000 0.008 0.000 1.359 85 F CB -0.051 38.955 39.000 0.009 0.000 1.097 85 F HN 0.018 nan 8.300 nan 0.000 0.577 86 L N 0.954 122.245 121.223 0.113 0.000 1.976 86 L HA -0.104 4.235 4.340 -0.001 0.000 0.209 86 L C -0.034 176.866 176.870 0.048 0.000 1.071 86 L CA 1.683 56.572 54.840 0.081 0.000 0.746 86 L CB -1.566 40.522 42.059 0.049 0.000 0.890 86 L HN 0.037 nan 8.230 nan 0.000 0.432 87 P HA -0.268 nan 4.420 nan 0.000 0.219 87 P C 1.342 178.653 177.300 0.017 0.000 1.161 87 P CA 1.727 64.830 63.100 0.004 0.000 0.909 87 P CB 0.008 31.702 31.700 -0.009 0.000 0.793 88 E N -1.467 118.758 120.200 0.042 0.000 2.047 88 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 88 E C 2.042 178.668 176.600 0.042 0.000 0.987 88 E CA 1.006 57.432 56.400 0.045 0.000 0.799 88 E CB -0.376 29.366 29.700 0.069 0.000 0.752 88 E HN 0.146 nan 8.360 nan 0.000 0.449 89 M N 0.041 119.677 119.600 0.060 0.000 2.065 89 M HA -0.208 4.271 4.480 -0.001 0.000 0.259 89 M C 2.358 178.675 176.300 0.028 0.000 1.071 89 M CA 1.412 56.740 55.300 0.047 0.000 1.109 89 M CB -0.153 32.485 32.600 0.064 0.000 1.313 89 M HN 0.071 nan 8.290 nan 0.000 0.408 90 V N 0.338 120.267 119.914 0.024 0.000 2.392 90 V HA -0.267 3.852 4.120 -0.001 0.000 0.249 90 V C 2.262 178.357 176.094 0.000 0.000 1.059 90 V CA 1.513 63.818 62.300 0.007 0.000 1.051 90 V CB -0.847 30.974 31.823 -0.002 0.000 0.658 90 V HN 0.425 nan 8.190 nan 0.000 0.455 91 L N 1.214 122.437 121.223 -0.001 0.000 2.017 91 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 91 L C 2.719 179.589 176.870 0.001 0.000 1.073 91 L CA 2.525 57.361 54.840 -0.007 0.000 0.745 91 L CB -0.710 41.342 42.059 -0.012 0.000 0.894 91 L HN 0.518 nan 8.230 nan 0.000 0.432 92 S N -1.807 113.897 115.700 0.008 0.000 2.387 92 S HA -0.206 4.263 4.470 -0.001 0.000 0.226 92 S C 1.896 176.503 174.600 0.011 0.000 1.026 92 S CA 0.943 59.149 58.200 0.009 0.000 0.972 92 S CB -0.625 62.581 63.200 0.011 0.000 0.814 92 S HN 0.606 nan 8.310 nan 0.000 0.477 93 Q N 0.860 120.667 119.800 0.012 0.000 2.084 93 Q HA 0.019 4.358 4.340 -0.001 0.000 0.202 93 Q C 2.242 178.254 176.000 0.020 0.000 0.978 93 Q CA 1.752 57.564 55.803 0.015 0.000 0.844 93 Q CB -0.464 28.283 28.738 0.015 0.000 0.898 93 Q HN 0.598 nan 8.270 nan 0.000 0.426 94 I N 0.797 121.376 120.570 0.015 0.000 2.127 94 I HA -0.328 3.842 4.170 -0.001 0.000 0.241 94 I C 2.212 178.344 176.117 0.024 0.000 1.075 94 I CA 1.341 62.651 61.300 0.017 0.000 1.334 94 I CB -0.307 37.693 38.000 0.001 0.000 1.040 94 I HN 0.181 nan 8.210 nan 0.000 0.405 95 K N 0.104 120.513 120.400 0.015 0.000 2.113 95 K HA -0.283 4.036 4.320 -0.001 0.000 0.208 95 K C 2.158 178.772 176.600 0.023 0.000 1.047 95 K CA 1.651 57.948 56.287 0.016 0.000 0.928 95 K CB -0.192 32.314 32.500 0.010 0.000 0.716 95 K HN 0.219 nan 8.250 nan 0.000 0.446 96 Q N 0.664 120.477 119.800 0.022 0.000 1.990 96 Q HA -0.130 4.209 4.340 -0.001 0.000 0.200 96 Q C 2.203 178.225 176.000 0.035 0.000 0.980 96 Q CA 1.960 57.775 55.803 0.020 0.000 0.832 96 Q CB -0.408 28.337 28.738 0.012 0.000 0.897 96 Q HN 0.181 nan 8.270 nan 0.000 0.427 97 S N -0.171 115.563 115.700 0.058 0.000 2.374 97 S HA -0.232 4.237 4.470 -0.001 0.000 0.227 97 S C 1.679 176.415 174.600 0.226 0.000 1.037 97 S CA 1.686 59.962 58.200 0.127 0.000 1.024 97 S CB -0.432 62.863 63.200 0.159 0.000 0.861 97 S HN 0.449 nan 8.310 nan 0.000 0.456 98 N N 1.203 119.987 118.700 0.140 0.000 2.043 98 N HA -0.039 4.700 4.740 -0.001 0.000 0.193 98 N C 1.973 177.541 175.510 0.096 0.000 1.037 98 N CA 1.479 54.596 53.050 0.111 0.000 0.851 98 N CB -1.502 37.015 38.487 0.049 0.000 1.027 98 N HN 0.526 nan 8.380 nan 0.000 0.422 99 G N 1.796 110.630 108.800 0.057 0.000 2.529 99 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.219 99 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.219 99 G C 1.532 176.449 174.900 0.027 0.000 1.177 99 G CA 1.009 46.130 45.100 0.035 0.000 0.773 99 G HN 0.295 nan 8.290 nan 0.000 0.573 100 N N 0.460 119.165 118.700 0.009 0.000 2.043 100 N HA -0.103 4.637 4.740 -0.001 0.000 0.193 100 N C 1.913 177.391 175.510 -0.054 0.000 1.037 100 N CA 1.459 54.479 53.050 -0.049 0.000 0.851 100 N CB -0.766 37.652 38.487 -0.115 0.000 1.027 100 N HN 0.534 nan 8.380 nan 0.000 0.422 101 H N 0.619 119.688 119.070 -0.002 0.000 2.387 101 H HA -0.021 4.534 4.556 -0.001 0.000 0.299 101 H C 2.257 177.584 175.328 -0.001 0.000 1.099 101 H CA 1.714 57.761 56.048 -0.002 0.000 1.315 101 H CB 0.176 29.936 29.762 -0.002 0.000 1.380 101 H HN 0.289 nan 8.280 nan 0.000 0.513 102 R N 1.600 122.174 120.500 0.123 0.000 2.161 102 R HA -0.021 4.318 4.340 -0.001 0.000 0.213 102 R C 1.824 178.148 176.300 0.040 0.000 1.055 102 R CA 1.141 57.283 56.100 0.070 0.000 0.996 102 R CB -0.070 30.261 30.300 0.052 0.000 0.901 102 R HN 0.426 nan 8.270 nan 0.000 0.456 103 R N 0.584 121.099 120.500 0.026 0.000 2.200 103 R HA 0.075 4.414 4.340 -0.001 0.000 0.208 103 R C 2.145 178.448 176.300 0.004 0.000 1.033 103 R CA 1.139 57.246 56.100 0.011 0.000 1.000 103 R CB -0.361 29.941 30.300 0.003 0.000 0.906 103 R HN 0.161 nan 8.270 nan 0.000 0.462 104 S N 1.864 117.563 115.700 -0.002 0.000 2.351 104 S HA -0.152 4.317 4.470 -0.001 0.000 0.220 104 S C 1.972 176.579 174.600 0.011 0.000 1.035 104 S CA 1.213 59.407 58.200 -0.010 0.000 1.031 104 S CB -0.395 62.783 63.200 -0.037 0.000 0.928 104 S HN 0.463 nan 8.310 nan 0.000 0.433 105 L N 0.451 121.692 121.223 0.031 0.000 2.081 105 L HA -0.088 4.252 4.340 -0.001 0.000 0.212 105 L C 2.268 179.149 176.870 0.018 0.000 1.080 105 L CA 1.870 56.728 54.840 0.031 0.000 0.754 105 L CB -1.111 40.972 42.059 0.040 0.000 0.893 105 L HN 0.417 nan 8.230 nan 0.000 0.433 106 L N 0.524 121.756 121.223 0.015 0.000 2.044 106 L HA -0.150 4.189 4.340 -0.001 0.000 0.205 106 L C 2.677 179.551 176.870 0.007 0.000 1.075 106 L CA 2.118 56.964 54.840 0.011 0.000 0.747 106 L CB -0.674 41.391 42.059 0.010 0.000 0.903 106 L HN 0.484 nan 8.230 nan 0.000 0.435 107 E N -1.452 118.751 120.200 0.004 0.000 2.158 107 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 107 E C 2.175 178.776 176.600 0.002 0.000 0.982 107 E CA 0.713 57.113 56.400 0.002 0.000 0.823 107 E CB -0.558 29.141 29.700 -0.002 0.000 0.766 107 E HN 0.185 nan 8.360 nan 0.000 0.468 108 R N 0.306 120.808 120.500 0.004 0.000 2.303 108 R HA -0.024 4.315 4.340 -0.001 0.000 0.225 108 R C 1.652 177.955 176.300 0.006 0.000 1.114 108 R CA 0.861 56.964 56.100 0.005 0.000 1.007 108 R CB -0.214 30.091 30.300 0.009 0.000 0.861 108 R HN 0.296 nan 8.270 nan 0.000 0.471 109 L N -0.642 120.585 121.223 0.006 0.000 2.102 109 L HA -0.011 4.329 4.340 -0.001 0.000 0.202 109 L C 1.465 178.337 176.870 0.004 0.000 1.076 109 L CA 0.969 55.812 54.840 0.005 0.000 0.761 109 L CB -0.718 41.344 42.059 0.006 0.000 0.921 109 L HN 0.278 nan 8.230 nan 0.000 0.444 110 T N 0.000 114.556 114.554 0.003 0.000 3.816 110 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 110 T CA 0.000 62.101 62.100 0.002 0.000 1.349 110 T CB 0.000 68.869 68.868 0.001 0.000 0.612 110 T HN 0.000 nan 8.240 nan 0.000 0.658