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 1de4_1_E DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 0.000 176.104 176.117 -0.022 0.000 1.063 1 I CA 0.000 61.270 61.300 -0.051 0.000 1.566 1 I CB 0.000 37.969 38.000 -0.051 0.000 1.214 2 Q N 6.053 125.893 119.800 0.066 0.000 2.417 2 Q HA 0.604 4.944 4.340 0.000 0.000 0.241 2 Q C -0.703 175.403 176.000 0.176 0.000 1.008 2 Q CA -0.413 55.487 55.803 0.163 0.000 0.901 2 Q CB 1.059 29.874 28.738 0.128 0.000 1.259 2 Q HN 0.495 nan 8.270 nan 0.000 0.489 3 R N 0.313 120.990 120.500 0.294 0.000 2.604 3 R HA 0.292 4.632 4.340 0.000 0.000 0.281 3 R C -0.962 175.560 176.300 0.370 0.000 1.020 3 R CA -0.523 55.737 56.100 0.267 0.000 0.899 3 R CB 2.111 32.544 30.300 0.222 0.000 1.205 3 R HN 0.485 nan 8.270 nan 0.000 0.450 4 T N 3.486 118.204 114.554 0.275 0.000 2.897 4 T HA 0.329 4.678 4.350 0.000 0.000 0.294 4 T C -2.000 172.815 174.700 0.192 0.000 1.004 4 T CA -1.713 60.553 62.100 0.277 0.000 1.106 4 T CB 0.737 69.716 68.868 0.185 0.000 0.949 4 T HN 0.319 nan 8.240 nan 0.000 0.520 5 P HA 0.196 nan 4.420 nan 0.000 0.271 5 P C -1.144 176.176 177.300 0.033 0.000 1.233 5 P CA -0.334 62.776 63.100 0.015 0.000 0.789 5 P CB 0.521 32.026 31.700 -0.326 0.000 0.951 6 K N 1.961 122.381 120.400 0.033 0.000 2.521 6 K HA 0.372 4.692 4.320 0.000 0.000 0.248 6 K C -0.833 175.772 176.600 0.008 0.000 0.978 6 K CA -0.757 55.551 56.287 0.035 0.000 0.947 6 K CB -0.041 32.496 32.500 0.061 0.000 1.165 6 K HN 0.196 nan 8.250 nan 0.000 0.445 7 I N 3.355 123.933 120.570 0.014 0.000 2.441 7 I HA 0.138 4.308 4.170 0.000 0.000 0.287 7 I C -0.071 176.110 176.117 0.108 0.000 1.049 7 I CA 0.245 61.565 61.300 0.034 0.000 1.381 7 I CB 1.356 39.365 38.000 0.016 0.000 1.409 7 I HN 0.516 nan 8.210 nan 0.000 0.523 8 Q N 5.283 125.195 119.800 0.187 0.000 2.337 8 Q HA 0.509 4.849 4.340 0.000 0.000 0.260 8 Q C -1.099 175.149 176.000 0.414 0.000 0.982 8 Q CA -0.735 55.234 55.803 0.276 0.000 0.734 8 Q CB 2.463 31.375 28.738 0.289 0.000 1.272 8 Q HN 0.630 nan 8.270 nan 0.000 0.461 9 V N 0.604 120.731 119.914 0.355 0.000 2.539 9 V HA 0.827 4.947 4.120 0.000 0.000 0.292 9 V C -0.713 175.683 176.094 0.504 0.000 1.045 9 V CA -0.251 62.236 62.300 0.312 0.000 0.945 9 V CB 0.188 32.157 31.823 0.243 0.000 0.993 9 V HN 0.738 nan 8.190 nan 0.000 0.464 10 Y N 1.048 121.357 120.300 0.016 0.000 2.895 10 Y HA 0.814 5.364 4.550 0.000 0.000 0.339 10 Y C -0.489 175.287 175.900 -0.207 0.000 1.363 10 Y CA -0.807 57.321 58.100 0.047 0.000 1.085 10 Y CB 0.445 38.973 38.460 0.113 0.000 1.500 10 Y HN 0.908 nan 8.280 nan 0.000 0.442 11 S N -0.073 115.661 115.700 0.057 0.000 2.607 11 S HA 0.539 5.009 4.470 0.000 0.000 0.303 11 S C 0.486 175.109 174.600 0.037 0.000 1.086 11 S CA -0.492 57.660 58.200 -0.080 0.000 0.995 11 S CB 2.580 65.837 63.200 0.094 0.000 1.084 11 S HN 1.048 nan 8.310 nan 0.000 0.507 12 R N 0.824 121.281 120.500 -0.072 0.000 2.066 12 R HA 0.027 4.367 4.340 0.000 0.000 0.232 12 R C -0.007 176.190 176.300 -0.172 0.000 1.131 12 R CA 1.324 57.301 56.100 -0.206 0.000 0.955 12 R CB -0.295 29.750 30.300 -0.424 0.000 0.851 12 R HN 0.864 nan 8.270 nan 0.000 0.432 13 H N -0.826 118.336 119.070 0.152 0.000 2.679 13 H HA 0.375 4.931 4.556 0.000 0.000 0.367 13 H C -2.433 172.997 175.328 0.171 0.000 1.162 13 H CA -2.967 53.163 56.048 0.137 0.000 1.181 13 H CB 1.702 31.534 29.762 0.117 0.000 1.693 13 H HN 0.021 nan 8.280 nan 0.000 0.538 14 P HA -0.040 nan 4.420 nan 0.000 0.260 14 P C -0.656 176.798 177.300 0.255 0.000 1.185 14 P CA 0.176 63.421 63.100 0.242 0.000 0.763 14 P CB 0.176 31.976 31.700 0.167 0.000 0.776 15 A N 3.951 126.976 122.820 0.343 0.000 2.584 15 A HA 0.004 4.324 4.320 0.000 0.000 0.239 15 A C 0.543 178.250 177.584 0.205 0.000 1.043 15 A CA 0.626 52.887 52.037 0.374 0.000 0.756 15 A CB -0.516 18.826 19.000 0.570 0.000 0.963 15 A HN 0.637 nan 8.150 nan 0.000 0.511 16 E N 3.531 123.817 120.200 0.143 0.000 2.874 16 E HA 0.075 4.425 4.350 0.000 0.000 0.320 16 E C -0.837 175.786 176.600 0.037 0.000 1.141 16 E CA -0.674 55.773 56.400 0.078 0.000 0.774 16 E CB 0.084 29.822 29.700 0.063 0.000 1.542 16 E HN 0.842 nan 8.360 nan 0.000 0.380 17 N N 1.717 120.443 118.700 0.042 0.000 1.903 17 N HA -0.205 4.535 4.740 0.000 0.000 0.309 17 N C 1.066 176.569 175.510 -0.011 0.000 1.241 17 N CA 2.331 55.390 53.050 0.015 0.000 0.802 17 N CB 0.587 39.089 38.487 0.026 0.000 1.026 17 N HN 0.945 nan 8.380 nan 0.000 0.492 18 G N 0.978 109.757 108.800 -0.036 0.000 2.320 18 G HA2 -0.319 3.641 3.960 0.000 0.000 0.242 18 G HA3 -0.319 3.641 3.960 0.000 0.000 0.242 18 G C -0.143 174.724 174.900 -0.055 0.000 1.033 18 G CA 0.467 45.544 45.100 -0.038 0.000 0.620 18 G HN 0.537 nan 8.290 nan 0.000 0.517 19 K N 1.505 121.869 120.400 -0.061 0.000 2.262 19 K HA 0.634 4.954 4.320 0.000 0.000 0.282 19 K C 0.306 176.834 176.600 -0.120 0.000 1.066 19 K CA 0.041 56.293 56.287 -0.059 0.000 0.901 19 K CB 1.710 34.199 32.500 -0.018 0.000 1.089 19 K HN 0.182 nan 8.250 nan 0.000 0.476 20 S N 2.826 118.457 115.700 -0.115 0.000 2.509 20 S HA 0.018 4.488 4.470 0.000 0.000 0.287 20 S C 0.090 174.614 174.600 -0.127 0.000 1.248 20 S CA -0.014 58.081 58.200 -0.174 0.000 1.089 20 S CB -0.321 62.803 63.200 -0.127 0.000 0.900 20 S HN 0.712 nan 8.310 nan 0.000 0.496 21 N N 2.815 121.393 118.700 -0.204 0.000 3.254 21 N HA 0.611 5.351 4.740 0.000 0.000 0.344 21 N C -1.550 173.977 175.510 0.029 0.000 1.417 21 N CA -0.763 52.307 53.050 0.034 0.000 0.646 21 N CB 0.536 39.083 38.487 0.099 0.000 1.493 21 N HN 0.487 nan 8.380 nan 0.000 0.547 22 F N 0.925 121.037 119.950 0.269 0.000 2.588 22 F HA 0.403 4.930 4.527 0.000 0.000 0.318 22 F C -1.090 174.434 175.800 -0.459 0.000 1.155 22 F CA -0.606 57.377 58.000 -0.027 0.000 0.967 22 F CB 1.637 40.568 39.000 -0.115 0.000 1.236 22 F HN 0.202 nan 8.300 nan 0.000 0.455 23 L N 5.896 126.654 121.223 -0.775 0.000 2.262 23 L HA 0.551 4.891 4.340 0.000 0.000 0.288 23 L C -0.898 175.638 176.870 -0.556 0.000 1.035 23 L CA -0.184 54.009 54.840 -1.078 0.000 0.820 23 L CB 0.144 41.215 42.059 -1.647 0.000 1.204 23 L HN 0.429 nan 8.230 nan 0.000 0.424 24 N N 3.881 122.214 118.700 -0.611 0.000 2.430 24 N HA 0.478 5.218 4.740 0.000 0.000 0.298 24 N C -1.280 174.011 175.510 -0.366 0.000 1.130 24 N CA -0.399 52.338 53.050 -0.522 0.000 0.894 24 N CB 1.918 39.793 38.487 -1.021 0.000 1.209 24 N HN 0.607 nan 8.380 nan 0.000 0.503 25 c N 2.457 121.013 118.600 -0.073 0.000 2.505 25 c HA 0.442 5.012 4.570 0.000 0.000 0.342 25 c C -1.483 172.766 174.090 0.265 0.000 1.121 25 c CA -0.751 55.626 56.329 0.079 0.000 1.306 25 c CB -1.013 41.504 42.510 0.012 0.000 1.897 25 c HN 0.741 nan 8.230 nan 0.000 0.446 26 Y N 7.400 127.824 120.300 0.206 0.000 2.555 26 Y HA 0.540 5.090 4.550 0.000 0.000 0.326 26 Y C -0.062 175.962 175.900 0.206 0.000 0.984 26 Y CA -0.764 57.485 58.100 0.248 0.000 1.298 26 Y CB 0.941 39.596 38.460 0.325 0.000 1.094 26 Y HN 0.736 nan 8.280 nan 0.000 0.500 27 V N 3.177 122.999 119.914 -0.154 0.000 2.686 27 V HA 0.856 4.976 4.120 0.000 0.000 0.295 27 V C -0.111 175.851 176.094 -0.220 0.000 1.055 27 V CA 0.286 62.448 62.300 -0.229 0.000 1.050 27 V CB 0.643 32.253 31.823 -0.355 0.000 0.984 27 V HN 0.848 nan 8.190 nan 0.000 0.482 28 S N 1.591 117.281 115.700 -0.017 0.000 2.656 28 S HA 0.791 5.261 4.470 0.000 0.000 0.273 28 S C 0.717 175.510 174.600 0.321 0.000 1.168 28 S CA 0.086 58.390 58.200 0.173 0.000 0.817 28 S CB 1.085 64.197 63.200 -0.146 0.000 1.146 28 S HN 2.568 nan 8.310 nan 0.000 0.475 29 G N 0.267 109.203 108.800 0.228 0.000 2.196 29 G HA2 -0.255 3.705 3.960 0.000 0.000 0.268 29 G HA3 -0.255 3.705 3.960 0.000 0.000 0.268 29 G C -0.044 174.977 174.900 0.202 0.000 0.975 29 G CA 0.883 46.081 45.100 0.163 0.000 0.648 29 G HN 1.704 nan 8.290 nan 0.000 0.538 30 F N -0.789 119.208 119.950 0.078 0.000 2.382 30 F HA 0.812 5.339 4.527 0.000 0.000 0.331 30 F C 0.927 176.872 175.800 0.240 0.000 1.121 30 F CA -1.095 56.941 58.000 0.060 0.000 1.183 30 F CB 0.331 39.181 39.000 -0.249 0.000 1.207 30 F HN 0.075 nan 8.300 nan 0.000 0.555 31 H N 1.172 120.413 119.070 0.284 0.000 2.396 31 H HA 0.353 4.909 4.556 0.000 0.000 0.330 31 H C -2.255 173.347 175.328 0.457 0.000 1.271 31 H CA -0.253 55.939 56.048 0.240 0.000 1.927 31 H CB -0.880 28.984 29.762 0.170 0.000 1.537 31 H HN 0.404 nan 8.280 nan 0.000 0.627 32 P HA -0.099 nan 4.420 nan 0.000 0.238 32 P C 0.546 177.961 177.300 0.192 0.000 1.090 32 P CA 1.067 64.201 63.100 0.057 0.000 0.944 32 P CB -0.117 31.675 31.700 0.154 0.000 0.881 33 S N 1.693 117.285 115.700 -0.181 0.000 2.428 33 S HA -0.261 4.209 4.470 0.000 0.000 0.240 33 S C 0.962 175.572 174.600 0.016 0.000 1.036 33 S CA 0.958 58.880 58.200 -0.464 0.000 1.009 33 S CB -0.776 61.606 63.200 -1.363 0.000 0.803 33 S HN 0.422 nan 8.310 nan 0.000 0.486 34 D N 1.547 121.974 120.400 0.045 0.000 2.402 34 D HA 0.250 4.890 4.640 0.000 0.000 0.268 34 D C -0.499 175.928 176.300 0.213 0.000 1.294 34 D CA 0.459 54.514 54.000 0.092 0.000 0.945 34 D CB -0.025 40.807 40.800 0.054 0.000 1.112 34 D HN 0.528 nan 8.370 nan 0.000 0.517 35 I N 2.184 122.840 120.570 0.143 0.000 2.841 35 I HA 0.236 4.406 4.170 0.000 0.000 0.298 35 I C -1.509 174.616 176.117 0.012 0.000 1.304 35 I CA -0.775 60.566 61.300 0.068 0.000 1.019 35 I CB 2.201 40.095 38.000 -0.176 0.000 1.282 35 I HN 0.287 nan 8.210 nan 0.000 0.432 36 E N 6.331 126.508 120.200 -0.038 0.000 2.238 36 E HA 0.729 5.079 4.350 0.000 0.000 0.267 36 E C -1.938 174.551 176.600 -0.184 0.000 0.887 36 E CA -0.749 55.612 56.400 -0.064 0.000 0.769 36 E CB 2.688 32.364 29.700 -0.039 0.000 1.187 36 E HN 0.304 nan 8.360 nan 0.000 0.416 37 V N 2.215 121.933 119.914 -0.326 0.000 2.760 37 V HA 0.413 4.533 4.120 0.000 0.000 0.309 37 V C -1.082 174.689 176.094 -0.538 0.000 1.077 37 V CA -0.853 61.116 62.300 -0.552 0.000 0.910 37 V CB 2.081 33.298 31.823 -1.009 0.000 1.008 37 V HN 0.795 nan 8.190 nan 0.000 0.424 38 D N 3.195 123.388 120.400 -0.345 0.000 2.738 38 D HA 0.538 5.178 4.640 0.000 0.000 0.237 38 D C -0.979 175.223 176.300 -0.164 0.000 1.123 38 D CA -0.330 53.540 54.000 -0.217 0.000 0.856 38 D CB 2.951 43.677 40.800 -0.123 0.000 1.552 38 D HN 0.299 nan 8.370 nan 0.000 0.480 39 L N 2.359 123.515 121.223 -0.111 0.000 2.272 39 L HA 0.357 4.697 4.340 0.000 0.000 0.289 39 L C -0.682 176.184 176.870 -0.007 0.000 1.032 39 L CA -0.772 54.027 54.840 -0.068 0.000 0.810 39 L CB 0.839 42.848 42.059 -0.084 0.000 1.205 39 L HN 0.082 nan 8.230 nan 0.000 0.422 40 L N 4.338 125.581 121.223 0.033 0.000 2.334 40 L HA 0.449 4.789 4.340 0.000 0.000 0.275 40 L C -0.017 176.946 176.870 0.155 0.000 1.036 40 L CA -0.116 54.763 54.840 0.066 0.000 0.807 40 L CB 1.351 43.432 42.059 0.037 0.000 1.231 40 L HN 0.415 nan 8.230 nan 0.000 0.438 41 K N 2.743 123.209 120.400 0.110 0.000 2.559 41 K HA 0.345 4.665 4.320 0.000 0.000 0.249 41 K C -0.440 176.126 176.600 -0.056 0.000 0.958 41 K CA -0.341 55.971 56.287 0.043 0.000 0.901 41 K CB 0.349 32.962 32.500 0.188 0.000 1.124 41 K HN 0.615 nan 8.250 nan 0.000 0.437 42 N N 2.943 121.571 118.700 -0.121 0.000 2.741 42 N HA -0.196 4.544 4.740 0.000 0.000 0.250 42 N C 0.405 175.896 175.510 -0.033 0.000 1.115 42 N CA 1.492 54.494 53.050 -0.081 0.000 0.724 42 N CB -1.159 37.281 38.487 -0.077 0.000 1.090 42 N HN 1.092 nan 8.380 nan 0.000 0.558 43 G N -1.251 107.541 108.800 -0.014 0.000 2.157 43 G HA2 -0.266 3.694 3.960 0.000 0.000 0.239 43 G HA3 -0.266 3.694 3.960 0.000 0.000 0.239 43 G C -0.397 174.504 174.900 0.001 0.000 0.982 43 G CA 0.395 45.493 45.100 -0.003 0.000 0.650 43 G HN 0.375 nan 8.290 nan 0.000 0.527 44 E N 0.275 120.479 120.200 0.006 0.000 2.199 44 E HA 0.430 4.780 4.350 0.000 0.000 0.269 44 E C 0.629 177.239 176.600 0.016 0.000 0.899 44 E CA -0.928 55.477 56.400 0.008 0.000 0.772 44 E CB 1.182 30.888 29.700 0.010 0.000 1.155 44 E HN 0.687 nan 8.360 nan 0.000 0.408 45 R N 2.341 122.843 120.500 0.004 0.000 2.401 45 R HA 0.329 4.669 4.340 0.000 0.000 0.299 45 R C 0.066 176.368 176.300 0.005 0.000 1.064 45 R CA -0.145 55.953 56.100 -0.004 0.000 1.000 45 R CB -0.036 30.253 30.300 -0.019 0.000 0.973 45 R HN 0.354 nan 8.270 nan 0.000 0.438 46 I N 2.519 123.094 120.570 0.008 0.000 2.472 46 I HA 0.137 4.307 4.170 0.000 0.000 0.290 46 I C 0.517 176.628 176.117 -0.009 0.000 1.016 46 I CA -0.529 60.778 61.300 0.012 0.000 1.348 46 I CB 1.272 39.283 38.000 0.019 0.000 1.417 46 I HN 0.680 nan 8.210 nan 0.000 0.521 47 E N 2.891 123.086 120.200 -0.008 0.000 3.099 47 E HA 0.417 4.767 4.350 0.000 0.000 0.259 47 E C 0.354 176.938 176.600 -0.027 0.000 1.274 47 E CA 0.070 56.459 56.400 -0.019 0.000 1.111 47 E CB 0.281 29.973 29.700 -0.014 0.000 1.327 47 E HN 0.453 nan 8.360 nan 0.000 0.652 48 K N -1.105 119.276 120.400 -0.033 0.000 3.071 48 K HA -0.127 4.193 4.320 0.000 0.000 0.262 48 K C -0.278 176.285 176.600 -0.060 0.000 0.977 48 K CA 1.126 57.389 56.287 -0.039 0.000 0.721 48 K CB -2.847 29.638 32.500 -0.024 0.000 1.293 48 K HN 0.193 nan 8.250 nan 0.000 0.475 49 V N 0.033 119.900 119.914 -0.078 0.000 2.716 49 V HA 0.638 4.758 4.120 0.000 0.000 0.304 49 V C 0.628 176.606 176.094 -0.194 0.000 1.053 49 V CA -0.927 61.308 62.300 -0.108 0.000 0.984 49 V CB 1.823 33.619 31.823 -0.045 0.000 1.021 49 V HN 0.650 nan 8.190 nan 0.000 0.467 50 E N 1.374 121.368 120.200 -0.343 0.000 2.336 50 E HA 0.669 5.019 4.350 0.000 0.000 0.267 50 E C -1.325 174.946 176.600 -0.548 0.000 0.906 50 E CA -0.772 55.330 56.400 -0.498 0.000 0.781 50 E CB 2.720 31.951 29.700 -0.781 0.000 1.261 50 E HN 1.017 nan 8.360 nan 0.000 0.436 51 H N -2.125 116.624 119.070 -0.534 0.000 3.046 51 H HA 0.482 5.038 4.556 0.000 0.000 0.361 51 H C -0.651 174.607 175.328 -0.118 0.000 1.235 51 H CA -1.069 54.708 56.048 -0.452 0.000 1.146 51 H CB 1.373 30.473 29.762 -1.102 0.000 1.859 51 H HN 0.531 nan 8.280 nan 0.000 0.548 52 S N 1.094 116.783 115.700 -0.019 0.000 2.598 52 S HA 0.142 4.612 4.470 0.000 0.000 0.267 52 S C -0.202 174.238 174.600 -0.267 0.000 1.189 52 S CA -0.788 57.379 58.200 -0.055 0.000 1.010 52 S CB 0.567 63.809 63.200 0.069 0.000 1.084 52 S HN 0.685 nan 8.310 nan 0.000 0.541 53 D N 1.045 121.361 120.400 -0.140 0.000 2.225 53 D HA 0.321 4.961 4.640 0.000 0.000 0.248 53 D C -0.098 176.141 176.300 -0.102 0.000 1.096 53 D CA -0.381 53.524 54.000 -0.158 0.000 0.863 53 D CB 1.210 41.949 40.800 -0.101 0.000 1.156 53 D HN 0.441 nan 8.370 nan 0.000 0.450 54 L N 2.188 123.344 121.223 -0.112 0.000 2.514 54 L HA 0.173 4.513 4.340 0.000 0.000 0.280 54 L C 0.093 176.887 176.870 -0.127 0.000 1.223 54 L CA 0.978 55.776 54.840 -0.071 0.000 0.864 54 L CB 0.541 42.559 42.059 -0.069 0.000 1.118 54 L HN 0.325 nan 8.230 nan 0.000 0.494 55 S N 3.092 118.633 115.700 -0.265 0.000 2.727 55 S HA 0.853 5.323 4.470 0.000 0.000 0.278 55 S C -1.347 172.968 174.600 -0.476 0.000 1.186 55 S CA -0.197 57.741 58.200 -0.436 0.000 0.836 55 S CB 0.671 63.518 63.200 -0.588 0.000 1.186 55 S HN 0.785 nan 8.310 nan 0.000 0.499 56 F N -0.454 119.257 119.950 -0.398 0.000 2.662 56 F HA 0.873 5.400 4.527 0.000 0.000 0.312 56 F C -0.433 175.339 175.800 -0.046 0.000 1.113 56 F CA -0.862 56.960 58.000 -0.295 0.000 0.951 56 F CB 0.933 39.675 39.000 -0.430 0.000 1.344 56 F HN 0.410 nan 8.300 nan 0.000 0.462 57 S N 0.450 116.324 115.700 0.291 0.000 2.745 57 S HA 0.363 4.833 4.470 0.000 0.000 0.292 57 S C 0.794 175.371 174.600 -0.037 0.000 1.133 57 S CA -0.966 57.327 58.200 0.156 0.000 0.998 57 S CB 1.540 64.825 63.200 0.142 0.000 1.087 57 S HN 0.718 nan 8.310 nan 0.000 0.551 58 K N 1.355 121.663 120.400 -0.153 0.000 2.107 58 K HA -0.197 4.123 4.320 0.000 0.000 0.211 58 K C 1.005 177.238 176.600 -0.611 0.000 1.049 58 K CA 1.862 57.932 56.287 -0.360 0.000 0.927 58 K CB -0.372 31.991 32.500 -0.229 0.000 0.714 58 K HN 0.685 nan 8.250 nan 0.000 0.452 59 D N -0.949 119.238 120.400 -0.355 0.000 2.323 59 D HA -0.125 4.515 4.640 0.000 0.000 0.239 59 D C -0.309 175.868 176.300 -0.206 0.000 1.129 59 D CA 0.012 53.840 54.000 -0.286 0.000 0.865 59 D CB -0.652 40.092 40.800 -0.094 0.000 0.913 59 D HN 0.429 nan 8.370 nan 0.000 0.517 60 W N 0.563 121.777 121.300 -0.144 0.000 2.902 60 W HA -0.276 4.384 4.660 0.000 0.000 0.278 60 W C 0.190 176.399 176.519 -0.517 0.000 1.066 60 W CA 0.471 57.570 57.345 -0.409 0.000 0.570 60 W CB -2.696 26.513 29.460 -0.418 0.000 2.092 60 W HN 0.167 nan 8.180 nan 0.000 1.423 61 S N 0.406 116.019 115.700 -0.146 0.000 2.523 61 S HA 0.593 5.063 4.470 0.000 0.000 0.275 61 S C -0.143 174.285 174.600 -0.286 0.000 1.281 61 S CA -0.792 57.301 58.200 -0.179 0.000 1.050 61 S CB 0.811 63.998 63.200 -0.022 0.000 0.937 61 S HN 0.053 nan 8.310 nan 0.000 0.492 62 F N 1.929 121.674 119.950 -0.343 0.000 2.403 62 F HA 0.534 5.061 4.527 0.000 0.000 0.320 62 F C 0.297 175.789 175.800 -0.513 0.000 1.176 62 F CA -0.562 57.101 58.000 -0.562 0.000 1.206 62 F CB 0.516 38.960 39.000 -0.927 0.000 1.235 62 F HN 0.758 nan 8.300 nan 0.000 0.565 63 Y N 0.634 121.007 120.300 0.120 0.000 2.482 63 Y HA 0.715 5.265 4.550 0.000 0.000 0.334 63 Y C -2.222 173.889 175.900 0.351 0.000 1.091 63 Y CA -1.920 56.355 58.100 0.290 0.000 1.027 63 Y CB 0.838 39.390 38.460 0.152 0.000 1.306 63 Y HN 0.573 nan 8.280 nan 0.000 0.446 64 L N 4.186 125.748 121.223 0.564 0.000 2.434 64 L HA 0.813 5.153 4.340 0.000 0.000 0.260 64 L C -2.177 174.989 176.870 0.492 0.000 0.983 64 L CA -0.964 54.149 54.840 0.456 0.000 0.820 64 L CB 2.345 44.648 42.059 0.405 0.000 1.361 64 L HN 0.876 nan 8.230 nan 0.000 0.410 65 L N 3.782 125.276 121.223 0.452 0.000 2.356 65 L HA 0.629 4.969 4.340 0.000 0.000 0.277 65 L C -1.761 175.336 176.870 0.379 0.000 0.996 65 L CA -0.024 55.107 54.840 0.484 0.000 0.822 65 L CB 1.423 43.720 42.059 0.397 0.000 1.256 65 L HN 0.539 nan 8.230 nan 0.000 0.413 66 Y N 4.929 125.395 120.300 0.276 0.000 2.446 66 Y HA 0.707 5.257 4.550 0.000 0.000 0.338 66 Y C -0.851 175.181 175.900 0.220 0.000 1.055 66 Y CA -0.200 58.020 58.100 0.201 0.000 1.101 66 Y CB 1.860 40.356 38.460 0.061 0.000 1.221 66 Y HN 0.590 nan 8.280 nan 0.000 0.460 67 Y N -1.492 118.858 120.300 0.084 0.000 2.474 67 Y HA 0.728 5.278 4.550 0.000 0.000 0.326 67 Y C -1.374 174.564 175.900 0.064 0.000 1.160 67 Y CA -1.354 56.743 58.100 -0.006 0.000 1.056 67 Y CB 0.936 39.347 38.460 -0.081 0.000 1.330 67 Y HN 0.447 nan 8.280 nan 0.000 0.447 68 T N 2.386 116.987 114.554 0.078 0.000 2.907 68 T HA 0.336 4.686 4.350 0.000 0.000 0.292 68 T C -1.251 173.427 174.700 -0.037 0.000 1.043 68 T CA -0.880 61.222 62.100 0.005 0.000 1.003 68 T CB 2.146 70.935 68.868 -0.131 0.000 1.084 68 T HN 0.771 nan 8.240 nan 0.000 0.483 69 E N 2.061 122.129 120.200 -0.219 0.000 2.289 69 E HA 0.478 4.828 4.350 0.000 0.000 0.278 69 E C -1.130 175.302 176.600 -0.279 0.000 1.032 69 E CA -0.549 55.359 56.400 -0.820 0.000 0.854 69 E CB 0.391 29.719 29.700 -0.621 0.000 1.046 69 E HN 0.459 nan 8.360 nan 0.000 0.409 70 F N 0.998 120.614 119.950 -0.558 0.000 2.686 70 F HA 0.460 4.987 4.527 0.000 0.000 0.311 70 F C -1.378 174.262 175.800 -0.267 0.000 1.128 70 F CA -1.452 56.332 58.000 -0.359 0.000 0.946 70 F CB 1.482 40.203 39.000 -0.465 0.000 1.336 70 F HN 0.172 nan 8.300 nan 0.000 0.457 71 T N 4.705 119.016 114.554 -0.405 0.000 2.809 71 T HA 0.557 4.907 4.350 0.000 0.000 0.296 71 T C -2.866 171.562 174.700 -0.454 0.000 1.015 71 T CA -1.715 60.117 62.100 -0.446 0.000 0.954 71 T CB 0.662 69.421 68.868 -0.181 0.000 0.950 71 T HN 0.639 nan 8.240 nan 0.000 0.450 72 P HA 0.333 nan 4.420 nan 0.000 0.275 72 P C -0.599 176.712 177.300 0.017 0.000 1.227 72 P CA -0.142 62.840 63.100 -0.197 0.000 0.781 72 P CB 0.986 32.583 31.700 -0.171 0.000 0.906 73 T N -1.630 113.005 114.554 0.135 0.000 2.896 73 T HA 0.300 4.650 4.350 0.000 0.000 0.297 73 T C 0.698 175.454 174.700 0.093 0.000 1.108 73 T CA -0.684 61.464 62.100 0.080 0.000 1.004 73 T CB 1.541 70.440 68.868 0.053 0.000 1.159 73 T HN 0.174 nan 8.240 nan 0.000 0.499 74 E N 0.389 120.619 120.200 0.050 0.000 2.427 74 E HA 0.055 4.405 4.350 0.000 0.000 0.196 74 E C 2.166 178.774 176.600 0.014 0.000 1.028 74 E CA 1.003 57.421 56.400 0.031 0.000 0.864 74 E CB -0.262 29.446 29.700 0.013 0.000 0.813 74 E HN 0.849 nan 8.360 nan 0.000 0.514 75 K N 1.059 121.466 120.400 0.011 0.000 2.067 75 K HA -0.022 4.298 4.320 0.000 0.000 0.203 75 K C 0.997 177.577 176.600 -0.033 0.000 1.048 75 K CA 0.847 57.129 56.287 -0.009 0.000 0.954 75 K CB -0.441 32.055 32.500 -0.007 0.000 0.737 75 K HN 0.035 nan 8.250 nan 0.000 0.444 76 D N 1.461 121.832 120.400 -0.048 0.000 2.382 76 D HA 0.171 4.811 4.640 0.000 0.000 0.245 76 D C -0.528 175.630 176.300 -0.235 0.000 1.120 76 D CA 0.065 53.962 54.000 -0.172 0.000 0.890 76 D CB 1.122 41.782 40.800 -0.232 0.000 1.201 76 D HN 0.324 nan 8.370 nan 0.000 0.433 77 E N 1.255 121.261 120.200 -0.323 0.000 2.199 77 E HA 0.341 4.691 4.350 0.000 0.000 0.269 77 E C -0.856 175.557 176.600 -0.312 0.000 0.899 77 E CA -0.688 55.600 56.400 -0.187 0.000 0.772 77 E CB 1.469 31.128 29.700 -0.067 0.000 1.155 77 E HN 0.309 nan 8.360 nan 0.000 0.408 78 Y N 0.081 120.542 120.300 0.268 0.000 2.425 78 Y HA 0.685 5.235 4.550 0.000 0.000 0.344 78 Y C 0.087 176.103 175.900 0.193 0.000 0.969 78 Y CA -0.771 57.460 58.100 0.218 0.000 1.052 78 Y CB 2.312 40.917 38.460 0.242 0.000 1.215 78 Y HN 0.602 nan 8.280 nan 0.000 0.451 79 A N 0.878 123.851 122.820 0.255 0.000 2.597 79 A HA 0.707 5.027 4.320 0.000 0.000 0.292 79 A C -1.465 176.161 177.584 0.071 0.000 1.057 79 A CA -0.806 51.327 52.037 0.159 0.000 0.674 79 A CB 0.341 19.418 19.000 0.129 0.000 1.278 79 A HN 1.101 nan 8.150 nan 0.000 0.416 80 c N 0.702 119.321 118.600 0.032 0.000 2.455 80 c HA 0.925 5.495 4.570 0.000 0.000 0.320 80 c C -0.036 174.030 174.090 -0.039 0.000 1.226 80 c CA -0.905 55.406 56.329 -0.031 0.000 1.569 80 c CB 0.865 43.329 42.510 -0.076 0.000 2.200 80 c HN 1.155 nan 8.230 nan 0.000 0.491 81 R N 2.000 122.462 120.500 -0.064 0.000 2.346 81 R HA 0.787 5.127 4.340 0.000 0.000 0.311 81 R C -1.597 174.641 176.300 -0.104 0.000 0.983 81 R CA -0.439 55.626 56.100 -0.060 0.000 0.880 81 R CB 1.127 31.401 30.300 -0.044 0.000 1.100 81 R HN 0.593 nan 8.270 nan 0.000 0.453 82 V N 3.522 123.379 119.914 -0.094 0.000 2.384 82 V HA 0.240 4.360 4.120 0.000 0.000 0.287 82 V C -0.454 175.593 176.094 -0.078 0.000 1.020 82 V CA -0.883 61.339 62.300 -0.130 0.000 0.850 82 V CB 1.421 33.148 31.823 -0.160 0.000 0.987 82 V HN 0.778 nan 8.190 nan 0.000 0.436 83 N N 3.786 122.445 118.700 -0.069 0.000 2.424 83 N HA 0.410 5.150 4.740 0.000 0.000 0.271 83 N C -1.002 174.541 175.510 0.056 0.000 0.985 83 N CA -0.196 52.849 53.050 -0.009 0.000 0.921 83 N CB 1.195 39.672 38.487 -0.016 0.000 1.149 83 N HN 0.918 nan 8.380 nan 0.000 0.492 84 H N 0.848 119.891 119.070 -0.045 0.000 2.908 84 H HA 0.223 4.779 4.556 0.000 0.000 0.350 84 H C 1.017 176.353 175.328 0.013 0.000 1.217 84 H CA -0.704 55.334 56.048 -0.016 0.000 1.168 84 H CB 1.927 31.684 29.762 -0.007 0.000 1.891 84 H HN 0.220 nan 8.280 nan 0.000 0.566 85 V N -0.714 118.933 119.914 -0.444 0.000 2.719 85 V HA -0.099 4.021 4.120 0.000 0.000 0.252 85 V C 1.814 177.791 176.094 -0.195 0.000 1.065 85 V CA 1.832 63.960 62.300 -0.286 0.000 1.086 85 V CB -1.077 30.566 31.823 -0.300 0.000 0.700 85 V HN 0.828 nan 8.190 nan 0.000 0.467 86 T N -0.955 113.464 114.554 -0.224 0.000 3.160 86 T HA 0.296 4.646 4.350 0.000 0.000 0.257 86 T C 0.407 175.138 174.700 0.052 0.000 1.147 86 T CA 0.272 62.370 62.100 -0.002 0.000 1.064 86 T CB -0.822 68.136 68.868 0.149 0.000 0.949 86 T HN 0.486 nan 8.240 nan 0.000 0.526 87 L N 0.610 121.858 121.223 0.041 0.000 2.365 87 L HA 0.466 4.806 4.340 0.000 0.000 0.273 87 L C 0.990 177.872 176.870 0.019 0.000 1.000 87 L CA -0.944 53.922 54.840 0.044 0.000 0.819 87 L CB 2.123 44.218 42.059 0.061 0.000 1.284 87 L HN -0.032 nan 8.230 nan 0.000 0.418 88 S N 0.914 116.624 115.700 0.017 0.000 2.335 88 S HA -0.070 4.400 4.470 0.000 0.000 0.216 88 S C 0.358 174.962 174.600 0.007 0.000 1.032 88 S CA 0.967 59.173 58.200 0.009 0.000 1.000 88 S CB -0.047 63.159 63.200 0.010 0.000 0.928 88 S HN 0.571 nan 8.310 nan 0.000 0.434 89 Q N 0.906 120.711 119.800 0.009 0.000 2.301 89 Q HA 0.401 4.741 4.340 0.000 0.000 0.267 89 Q C -2.771 173.233 176.000 0.006 0.000 1.035 89 Q CA -2.316 53.491 55.803 0.006 0.000 0.856 89 Q CB 0.614 29.355 28.738 0.005 0.000 1.337 89 Q HN 0.090 nan 8.270 nan 0.000 0.450 90 P HA -0.096 nan 4.420 nan 0.000 0.252 90 P C -0.691 176.606 177.300 -0.006 0.000 1.183 90 P CA 0.152 63.248 63.100 -0.007 0.000 0.973 90 P CB 0.087 31.777 31.700 -0.017 0.000 0.990 91 K N 4.532 124.932 120.400 -0.000 0.000 2.491 91 K HA 0.088 4.408 4.320 0.000 0.000 0.279 91 K C -0.102 176.496 176.600 -0.003 0.000 1.026 91 K CA 0.025 56.314 56.287 0.004 0.000 1.070 91 K CB 0.045 32.551 32.500 0.010 0.000 0.887 91 K HN 0.410 nan 8.250 nan 0.000 0.481 92 I N 4.081 124.656 120.570 0.008 0.000 2.562 92 I HA 0.296 4.466 4.170 0.000 0.000 0.301 92 I C -0.707 175.429 176.117 0.030 0.000 1.003 92 I CA -1.257 60.051 61.300 0.013 0.000 1.127 92 I CB 2.100 40.110 38.000 0.016 0.000 1.304 92 I HN 0.277 nan 8.210 nan 0.000 0.446 93 V N 5.515 125.456 119.914 0.045 0.000 2.524 93 V HA 0.291 4.411 4.120 0.000 0.000 0.297 93 V C -0.202 175.956 176.094 0.107 0.000 1.035 93 V CA -0.899 61.444 62.300 0.072 0.000 0.867 93 V CB 1.854 33.724 31.823 0.080 0.000 1.004 93 V HN 0.671 nan 8.190 nan 0.000 0.426 94 K N 2.703 123.173 120.400 0.116 0.000 2.107 94 K HA 0.303 4.623 4.320 0.000 0.000 0.251 94 K C -0.725 176.023 176.600 0.248 0.000 1.012 94 K CA -0.536 55.847 56.287 0.161 0.000 0.920 94 K CB 1.236 33.800 32.500 0.108 0.000 1.033 94 K HN 0.631 nan 8.250 nan 0.000 0.478 95 W N 3.234 124.598 121.300 0.107 0.000 2.387 95 W HA 0.107 4.767 4.660 0.000 0.000 0.310 95 W C -0.648 175.946 176.519 0.125 0.000 1.181 95 W CA -0.996 56.426 57.345 0.129 0.000 1.333 95 W CB 0.026 29.586 29.460 0.167 0.000 1.286 95 W HN 0.499 nan 8.180 nan 0.000 0.455 96 D N 5.162 125.480 120.400 -0.136 0.000 2.348 96 D HA 0.026 4.665 4.640 0.000 0.000 0.259 96 D C 1.540 177.464 176.300 -0.626 0.000 1.296 96 D CA 0.094 53.927 54.000 -0.279 0.000 0.931 96 D CB 0.842 41.601 40.800 -0.068 0.000 1.067 96 D HN 0.336 nan 8.370 nan 0.000 0.503 97 R N 3.235 123.233 120.500 -0.837 0.000 2.208 97 R HA -0.209 4.131 4.340 0.000 0.000 0.262 97 R C 0.825 176.916 176.300 -0.348 0.000 1.166 97 R CA 1.449 57.030 56.100 -0.865 0.000 0.987 97 R CB -0.573 29.432 30.300 -0.492 0.000 0.887 97 R HN 0.652 nan 8.270 nan 0.000 0.459 98 D N 0.206 120.492 120.400 -0.191 0.000 2.178 98 D HA -0.052 4.588 4.640 0.000 0.000 0.202 98 D C 1.196 177.528 176.300 0.053 0.000 0.974 98 D CA 1.010 54.985 54.000 -0.043 0.000 0.841 98 D CB 0.112 40.892 40.800 -0.033 0.000 0.953 98 D HN 0.275 nan 8.370 nan 0.000 0.478 99 M N 0.000 119.657 119.600 0.094 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.434 55.300 0.223 0.000 0.988 99 M CB 0.000 32.707 32.600 0.178 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411