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 2rfx_1_B 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 0.000 176.154 176.117 0.062 0.000 1.063 1 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 1 I CB 0.000 37.956 38.000 -0.074 0.000 1.214 2 Q N 6.164 126.018 119.800 0.089 0.000 2.423 2 Q HA 0.702 5.065 4.340 0.038 0.000 0.278 2 Q C -1.404 174.702 176.000 0.176 0.000 1.097 2 Q CA -0.876 55.032 55.803 0.174 0.000 0.809 2 Q CB 3.101 31.933 28.738 0.156 0.000 1.391 2 Q HN 0.562 nan 8.270 nan 0.000 0.428 3 R N 0.574 121.234 120.500 0.266 0.000 2.574 3 R HA 0.448 4.811 4.340 0.038 0.000 0.288 3 R C -0.936 175.504 176.300 0.233 0.000 1.004 3 R CA -0.766 55.461 56.100 0.212 0.000 0.895 3 R CB 2.071 32.480 30.300 0.181 0.000 1.191 3 R HN 0.406 nan 8.270 nan 0.000 0.444 4 T N 3.456 118.107 114.554 0.161 0.000 2.913 4 T HA 0.244 4.616 4.350 0.038 0.000 0.297 4 T C -2.245 172.491 174.700 0.060 0.000 1.029 4 T CA -1.382 60.787 62.100 0.115 0.000 1.104 4 T CB 0.674 69.600 68.868 0.096 0.000 0.964 4 T HN 0.267 nan 8.240 nan 0.000 0.532 5 P HA 0.291 nan 4.420 nan 0.000 0.276 5 P C -0.692 176.606 177.300 -0.003 0.000 1.235 5 P CA -0.339 62.734 63.100 -0.045 0.000 0.772 5 P CB 0.442 31.963 31.700 -0.299 0.000 0.871 6 K N 2.825 123.246 120.400 0.036 0.000 2.185 6 K HA 0.521 4.863 4.320 0.038 0.000 0.271 6 K C -0.129 176.476 176.600 0.008 0.000 1.013 6 K CA -0.317 55.987 56.287 0.027 0.000 0.943 6 K CB 0.505 33.029 32.500 0.040 0.000 0.998 6 K HN 0.421 nan 8.250 nan 0.000 0.468 7 I N 2.072 122.664 120.570 0.037 0.000 2.569 7 I HA 0.198 4.391 4.170 0.038 0.000 0.290 7 I C -0.834 175.367 176.117 0.140 0.000 1.088 7 I CA -0.634 60.703 61.300 0.062 0.000 1.047 7 I CB 2.118 40.136 38.000 0.030 0.000 1.237 7 I HN 0.397 nan 8.210 nan 0.000 0.421 8 Q N 5.178 125.126 119.800 0.248 0.000 2.304 8 Q HA 0.617 4.980 4.340 0.038 0.000 0.270 8 Q C -1.439 174.840 176.000 0.465 0.000 1.035 8 Q CA -0.843 55.173 55.803 0.354 0.000 0.781 8 Q CB 3.516 32.490 28.738 0.392 0.000 1.261 8 Q HN 0.433 nan 8.270 nan 0.000 0.444 9 V N 3.440 123.597 119.914 0.404 0.000 2.417 9 V HA 0.645 4.788 4.120 0.038 0.000 0.291 9 V C -0.869 175.559 176.094 0.556 0.000 1.024 9 V CA -0.699 61.807 62.300 0.343 0.000 0.861 9 V CB 0.096 32.079 31.823 0.267 0.000 0.985 9 V HN 0.758 nan 8.190 nan 0.000 0.436 10 Y N 1.554 122.030 120.300 0.293 0.000 2.750 10 Y HA 0.794 5.370 4.550 0.043 0.000 0.335 10 Y C -0.319 175.689 175.900 0.180 0.000 1.252 10 Y CA -1.177 57.145 58.100 0.371 0.000 1.064 10 Y CB 0.942 39.534 38.460 0.221 0.000 1.321 10 Y HN 0.593 nan 8.280 nan 0.000 0.451 11 S N 0.424 116.350 115.700 0.378 0.000 2.638 11 S HA 0.487 4.980 4.470 0.038 0.000 0.298 11 S C 0.655 175.381 174.600 0.210 0.000 1.111 11 S CA -0.587 57.718 58.200 0.174 0.000 1.027 11 S CB 2.263 65.668 63.200 0.343 0.000 1.064 11 S HN 0.999 nan 8.310 nan 0.000 0.525 12 R N 0.347 120.912 120.500 0.108 0.000 2.075 12 R HA -0.019 4.343 4.340 0.038 0.000 0.232 12 R C 0.134 176.283 176.300 -0.251 0.000 1.126 12 R CA 1.183 57.230 56.100 -0.088 0.000 0.963 12 R CB -0.139 30.067 30.300 -0.157 0.000 0.858 12 R HN 0.766 nan 8.270 nan 0.000 0.435 13 H N -0.681 118.494 119.070 0.175 0.000 2.731 13 H HA 0.317 4.893 4.556 0.033 0.000 0.368 13 H C -2.373 173.053 175.328 0.164 0.000 1.168 13 H CA -2.675 53.457 56.048 0.139 0.000 1.181 13 H CB 1.366 31.193 29.762 0.108 0.000 1.743 13 H HN -0.024 nan 8.280 nan 0.000 0.547 14 P HA -0.065 nan 4.420 nan 0.000 0.259 14 P C -0.510 176.919 177.300 0.215 0.000 1.163 14 P CA 0.253 63.477 63.100 0.206 0.000 0.760 14 P CB 0.118 31.905 31.700 0.144 0.000 0.762 15 A N 4.217 127.198 122.820 0.268 0.000 2.484 15 A HA 0.106 4.449 4.320 0.038 0.000 0.268 15 A C 0.272 177.954 177.584 0.163 0.000 1.114 15 A CA 0.252 52.462 52.037 0.288 0.000 0.780 15 A CB -0.354 18.956 19.000 0.518 0.000 1.061 15 A HN 0.530 nan 8.150 nan 0.000 0.505 16 E N 2.753 123.007 120.200 0.090 0.000 2.216 16 E HA 0.127 4.500 4.350 0.038 0.000 0.260 16 E C -0.894 175.713 176.600 0.012 0.000 0.880 16 E CA -0.540 55.889 56.400 0.047 0.000 0.765 16 E CB 1.285 30.999 29.700 0.023 0.000 1.174 16 E HN 0.836 nan 8.360 nan 0.000 0.417 17 N N 1.506 120.225 118.700 0.032 0.000 2.359 17 N HA -0.034 4.729 4.740 0.038 0.000 0.261 17 N C 0.919 176.418 175.510 -0.017 0.000 1.267 17 N CA 1.077 54.138 53.050 0.018 0.000 0.864 17 N CB 0.470 38.982 38.487 0.042 0.000 1.063 17 N HN 0.872 nan 8.380 nan 0.000 0.474 18 G N 1.968 110.739 108.800 -0.048 0.000 2.234 18 G HA2 -0.292 3.690 3.960 0.038 0.000 0.235 18 G HA3 -0.292 3.690 3.960 0.038 0.000 0.235 18 G C 0.204 175.049 174.900 -0.091 0.000 0.997 18 G CA -0.093 44.972 45.100 -0.059 0.000 0.623 18 G HN 0.558 nan 8.290 nan 0.000 0.514 19 K N 1.410 121.746 120.400 -0.107 0.000 2.172 19 K HA 0.578 4.920 4.320 0.038 0.000 0.276 19 K C 0.805 177.292 176.600 -0.189 0.000 1.013 19 K CA 0.195 56.411 56.287 -0.118 0.000 0.913 19 K CB 1.033 33.483 32.500 -0.083 0.000 1.055 19 K HN 0.202 nan 8.250 nan 0.000 0.461 20 S N 2.889 118.485 115.700 -0.174 0.000 2.558 20 S HA 0.001 4.494 4.470 0.038 0.000 0.291 20 S C -0.294 174.181 174.600 -0.208 0.000 1.306 20 S CA 0.092 58.162 58.200 -0.217 0.000 1.056 20 S CB 0.103 63.205 63.200 -0.163 0.000 0.836 20 S HN 0.741 nan 8.310 nan 0.000 0.504 21 N N 1.533 120.068 118.700 -0.275 0.000 3.116 21 N HA 0.456 5.218 4.740 0.038 0.000 0.244 21 N C -2.143 173.336 175.510 -0.051 0.000 1.485 21 N CA -0.578 52.433 53.050 -0.064 0.000 0.884 21 N CB 0.777 39.191 38.487 -0.123 0.000 1.415 21 N HN 0.511 nan 8.380 nan 0.000 0.524 22 F N 0.846 120.944 119.950 0.247 0.000 2.495 22 F HA 0.514 5.085 4.527 0.073 0.000 0.327 22 F C 0.027 175.807 175.800 -0.033 0.000 1.103 22 F CA -0.793 57.304 58.000 0.161 0.000 0.949 22 F CB 1.518 40.544 39.000 0.044 0.000 1.142 22 F HN 0.217 nan 8.300 nan 0.000 0.457 23 L N 5.003 126.085 121.223 -0.235 0.000 2.264 23 L HA 0.500 4.863 4.340 0.038 0.000 0.289 23 L C -0.889 175.760 176.870 -0.368 0.000 1.044 23 L CA -0.300 54.061 54.840 -0.798 0.000 0.807 23 L CB 0.247 41.396 42.059 -1.516 0.000 1.192 23 L HN 0.443 nan 8.230 nan 0.000 0.425 24 N N 3.770 122.194 118.700 -0.460 0.000 2.399 24 N HA 0.396 5.159 4.740 0.038 0.000 0.295 24 N C -1.281 174.013 175.510 -0.359 0.000 1.048 24 N CA -0.318 52.471 53.050 -0.435 0.000 0.886 24 N CB 1.801 39.752 38.487 -0.893 0.000 1.185 24 N HN 0.604 nan 8.380 nan 0.000 0.487 25 c N 3.308 121.877 118.600 -0.052 0.000 2.340 25 c HA 0.460 5.053 4.570 0.038 0.000 0.323 25 c C -1.110 173.168 174.090 0.313 0.000 1.260 25 c CA -0.718 55.671 56.329 0.100 0.000 1.464 25 c CB -1.019 41.526 42.510 0.059 0.000 2.156 25 c HN 0.690 nan 8.230 nan 0.000 0.476 26 Y N 6.986 127.439 120.300 0.255 0.000 2.478 26 Y HA 0.566 5.138 4.550 0.036 0.000 0.329 26 Y C -0.186 175.874 175.900 0.266 0.000 0.967 26 Y CA -0.794 57.499 58.100 0.322 0.000 1.255 26 Y CB 1.040 39.759 38.460 0.431 0.000 1.103 26 Y HN 0.648 nan 8.280 nan 0.000 0.497 27 V N 3.501 123.408 119.914 -0.011 0.000 2.439 27 V HA 0.906 5.048 4.120 0.038 0.000 0.282 27 V C -0.246 175.819 176.094 -0.049 0.000 1.039 27 V CA -0.249 62.009 62.300 -0.071 0.000 0.913 27 V CB 0.687 32.439 31.823 -0.118 0.000 0.983 27 V HN 0.794 nan 8.190 nan 0.000 0.460 28 S N 1.619 117.323 115.700 0.005 0.000 2.625 28 S HA 0.827 5.319 4.470 0.038 0.000 0.271 28 S C 0.530 175.263 174.600 0.221 0.000 1.161 28 S CA -0.042 58.219 58.200 0.102 0.000 0.820 28 S CB 1.270 64.322 63.200 -0.247 0.000 1.137 28 S HN 2.576 nan 8.310 nan 0.000 0.470 29 G N 0.370 109.263 108.800 0.155 0.000 2.160 29 G HA2 -0.176 3.807 3.960 0.038 0.000 0.251 29 G HA3 -0.176 3.807 3.960 0.038 0.000 0.251 29 G C -0.258 174.747 174.900 0.176 0.000 1.008 29 G CA 0.594 45.767 45.100 0.123 0.000 0.724 29 G HN 1.716 nan 8.290 nan 0.000 0.514 30 F N -0.897 119.110 119.950 0.095 0.000 2.523 30 F HA 0.920 5.470 4.527 0.039 0.000 0.329 30 F C -0.057 175.923 175.800 0.299 0.000 1.061 30 F CA -1.715 56.324 58.000 0.064 0.000 0.967 30 F CB 1.673 40.535 39.000 -0.230 0.000 1.218 30 F HN 0.186 nan 8.300 nan 0.000 0.480 31 H N 1.611 120.925 119.070 0.407 0.000 3.151 31 H HA 0.295 4.874 4.556 0.038 0.000 0.333 31 H C -3.000 172.616 175.328 0.481 0.000 1.093 31 H CA -1.317 54.990 56.048 0.432 0.000 1.342 31 H CB 3.028 32.906 29.762 0.193 0.000 1.983 31 H HN 0.489 nan 8.280 nan 0.000 0.503 32 P HA 0.021 nan 4.420 nan 0.000 0.282 32 P C 0.726 178.170 177.300 0.240 0.000 1.286 32 P CA -0.029 63.196 63.100 0.208 0.000 0.777 32 P CB 0.806 32.589 31.700 0.138 0.000 1.184 33 S N -2.590 112.991 115.700 -0.198 0.000 2.461 33 S HA -0.032 4.461 4.470 0.038 0.000 0.228 33 S C 0.551 175.177 174.600 0.044 0.000 1.005 33 S CA 0.290 58.211 58.200 -0.466 0.000 0.942 33 S CB -0.957 61.496 63.200 -1.245 0.000 0.776 33 S HN 0.303 nan 8.310 nan 0.000 0.514 34 D N 1.717 122.136 120.400 0.032 0.000 2.451 34 D HA 0.381 5.043 4.640 0.038 0.000 0.254 34 D C -0.610 175.768 176.300 0.129 0.000 1.204 34 D CA 0.707 54.726 54.000 0.032 0.000 0.896 34 D CB 0.305 41.084 40.800 -0.033 0.000 1.136 34 D HN 0.422 nan 8.370 nan 0.000 0.499 35 I N 1.500 122.101 120.570 0.051 0.000 2.752 35 I HA 0.175 4.368 4.170 0.038 0.000 0.295 35 I C -1.074 174.981 176.117 -0.103 0.000 1.219 35 I CA -0.649 60.628 61.300 -0.039 0.000 1.030 35 I CB 2.111 39.911 38.000 -0.333 0.000 1.259 35 I HN 0.093 nan 8.210 nan 0.000 0.423 36 E N 6.334 126.447 120.200 -0.145 0.000 2.141 36 E HA 0.489 4.861 4.350 0.038 0.000 0.259 36 E C -1.839 174.590 176.600 -0.285 0.000 0.883 36 E CA -0.526 55.768 56.400 -0.177 0.000 0.744 36 E CB 1.642 31.273 29.700 -0.115 0.000 1.150 36 E HN 0.369 nan 8.360 nan 0.000 0.420 37 V N 4.564 124.181 119.914 -0.496 0.000 2.409 37 V HA 0.368 4.511 4.120 0.038 0.000 0.291 37 V C -0.571 175.188 176.094 -0.559 0.000 1.020 37 V CA -0.813 61.086 62.300 -0.670 0.000 0.848 37 V CB 1.734 32.836 31.823 -1.202 0.000 0.990 37 V HN 0.621 nan 8.190 nan 0.000 0.430 38 D N 4.567 124.780 120.400 -0.312 0.000 2.646 38 D HA 0.547 5.209 4.640 0.038 0.000 0.245 38 D C -0.711 175.515 176.300 -0.124 0.000 1.099 38 D CA -0.378 53.512 54.000 -0.182 0.000 0.849 38 D CB 2.361 43.093 40.800 -0.113 0.000 1.448 38 D HN 0.312 nan 8.370 nan 0.000 0.489 39 L N -0.153 121.025 121.223 -0.075 0.000 2.322 39 L HA 0.637 4.999 4.340 0.038 0.000 0.279 39 L C -0.321 176.549 176.870 0.001 0.000 1.036 39 L CA -0.749 54.070 54.840 -0.036 0.000 0.807 39 L CB 0.423 42.453 42.059 -0.048 0.000 1.226 39 L HN 0.230 nan 8.230 nan 0.000 0.433 40 L N 1.822 123.062 121.223 0.029 0.000 2.333 40 L HA 0.613 4.975 4.340 0.038 0.000 0.269 40 L C -0.037 176.852 176.870 0.032 0.000 1.010 40 L CA -0.655 54.199 54.840 0.023 0.000 0.818 40 L CB 2.261 44.321 42.059 0.002 0.000 1.306 40 L HN 0.656 nan 8.230 nan 0.000 0.430 41 K N 2.204 122.577 120.400 -0.045 0.000 2.535 41 K HA 0.280 4.623 4.320 0.038 0.000 0.253 41 K C -0.514 175.982 176.600 -0.173 0.000 0.953 41 K CA -0.466 55.689 56.287 -0.220 0.000 0.863 41 K CB 0.677 33.103 32.500 -0.124 0.000 1.111 41 K HN 0.665 nan 8.250 nan 0.000 0.431 42 N N 3.069 121.643 118.700 -0.209 0.000 2.721 42 N HA -0.233 4.530 4.740 0.038 0.000 0.249 42 N C 0.515 175.987 175.510 -0.063 0.000 1.072 42 N CA 1.501 54.482 53.050 -0.116 0.000 0.710 42 N CB -1.034 37.392 38.487 -0.101 0.000 0.993 42 N HN 1.114 nan 8.380 nan 0.000 0.547 43 G N -1.068 107.702 108.800 -0.050 0.000 2.234 43 G HA2 -0.293 3.689 3.960 0.038 0.000 0.235 43 G HA3 -0.293 3.689 3.960 0.038 0.000 0.235 43 G C -0.159 174.726 174.900 -0.025 0.000 0.997 43 G CA 0.490 45.573 45.100 -0.028 0.000 0.623 43 G HN 0.520 nan 8.290 nan 0.000 0.514 44 E N 0.351 120.533 120.200 -0.030 0.000 2.214 44 E HA 0.496 4.869 4.350 0.038 0.000 0.274 44 E C 0.384 176.976 176.600 -0.015 0.000 0.977 44 E CA -0.923 55.465 56.400 -0.021 0.000 0.827 44 E CB 1.397 31.086 29.700 -0.019 0.000 1.130 44 E HN 0.325 nan 8.360 nan 0.000 0.394 45 R N 2.761 123.254 120.500 -0.012 0.000 2.491 45 R HA 0.148 4.510 4.340 0.038 0.000 0.283 45 R C -0.403 175.899 176.300 0.004 0.000 1.072 45 R CA -0.182 55.913 56.100 -0.009 0.000 1.048 45 R CB 0.288 30.579 30.300 -0.015 0.000 0.983 45 R HN 0.458 nan 8.270 nan 0.000 0.450 46 I N 4.046 124.624 120.570 0.014 0.000 2.519 46 I HA 0.001 4.193 4.170 0.038 0.000 0.287 46 I C 1.253 177.383 176.117 0.021 0.000 1.047 46 I CA -0.045 61.272 61.300 0.028 0.000 1.381 46 I CB 1.541 39.570 38.000 0.047 0.000 1.417 46 I HN 0.758 nan 8.210 nan 0.000 0.540 47 E N 4.072 124.286 120.200 0.024 0.000 2.021 47 E HA -0.049 4.324 4.350 0.038 0.000 0.189 47 E C 0.221 176.836 176.600 0.025 0.000 0.980 47 E CA 0.930 57.343 56.400 0.021 0.000 0.803 47 E CB 0.101 29.812 29.700 0.019 0.000 0.766 47 E HN 0.448 nan 8.360 nan 0.000 0.449 48 K N 1.926 122.343 120.400 0.028 0.000 2.142 48 K HA 0.201 4.544 4.320 0.038 0.000 0.250 48 K C -1.212 175.402 176.600 0.023 0.000 1.148 48 K CA -0.171 56.133 56.287 0.027 0.000 1.040 48 K CB 0.869 33.388 32.500 0.032 0.000 1.569 48 K HN -0.085 nan 8.250 nan 0.000 0.361 49 V N 3.187 123.114 119.914 0.022 0.000 2.313 49 V HA 0.140 4.282 4.120 0.038 0.000 0.278 49 V C 0.167 176.240 176.094 -0.035 0.000 1.017 49 V CA -0.869 61.439 62.300 0.014 0.000 0.823 49 V CB 0.907 32.778 31.823 0.079 0.000 1.010 49 V HN 0.566 nan 8.190 nan 0.000 0.443 50 E N 4.680 124.726 120.200 -0.257 0.000 2.349 50 E HA 0.433 4.806 4.350 0.038 0.000 0.265 50 E C -0.605 175.627 176.600 -0.614 0.000 1.064 50 E CA -0.481 55.643 56.400 -0.459 0.000 0.886 50 E CB 1.191 30.529 29.700 -0.603 0.000 1.036 50 E HN 0.868 nan 8.360 nan 0.000 0.413 51 H N -1.342 117.403 119.070 -0.541 0.000 2.851 51 H HA 0.318 4.896 4.556 0.036 0.000 0.372 51 H C -0.607 174.558 175.328 -0.271 0.000 1.158 51 H CA -1.039 54.645 56.048 -0.607 0.000 1.159 51 H CB 1.141 30.207 29.762 -1.159 0.000 1.757 51 H HN 0.503 nan 8.280 nan 0.000 0.546 52 S N 1.880 117.558 115.700 -0.036 0.000 2.589 52 S HA 0.026 4.519 4.470 0.038 0.000 0.265 52 S C 0.006 174.615 174.600 0.016 0.000 1.342 52 S CA -0.636 57.592 58.200 0.046 0.000 1.005 52 S CB 0.594 63.891 63.200 0.161 0.000 0.909 52 S HN 0.644 nan 8.310 nan 0.000 0.555 53 D N 0.679 121.083 120.400 0.006 0.000 2.382 53 D HA 0.156 4.819 4.640 0.038 0.000 0.245 53 D C 0.069 176.380 176.300 0.019 0.000 1.120 53 D CA -0.257 53.749 54.000 0.009 0.000 0.890 53 D CB 0.787 41.581 40.800 -0.011 0.000 1.201 53 D HN 0.482 nan 8.370 nan 0.000 0.433 54 L N 2.043 123.286 121.223 0.033 0.000 2.455 54 L HA 0.106 4.469 4.340 0.038 0.000 0.272 54 L C 0.091 176.939 176.870 -0.036 0.000 1.174 54 L CA 1.018 55.867 54.840 0.015 0.000 0.869 54 L CB 0.717 42.787 42.059 0.020 0.000 1.130 54 L HN 0.219 nan 8.230 nan 0.000 0.474 55 S N 3.401 118.986 115.700 -0.192 0.000 2.819 55 S HA 0.875 5.368 4.470 0.038 0.000 0.299 55 S C -1.280 173.125 174.600 -0.325 0.000 1.192 55 S CA -0.357 57.625 58.200 -0.365 0.000 0.847 55 S CB 0.877 63.717 63.200 -0.601 0.000 1.224 55 S HN 0.569 nan 8.310 nan 0.000 0.537 56 F N -0.767 118.998 119.950 -0.307 0.000 2.686 56 F HA 0.807 5.356 4.527 0.037 0.000 0.311 56 F C -0.300 175.513 175.800 0.021 0.000 1.128 56 F CA -0.960 56.930 58.000 -0.184 0.000 0.946 56 F CB 0.833 39.645 39.000 -0.313 0.000 1.336 56 F HN 0.380 nan 8.300 nan 0.000 0.457 57 S N 0.323 116.180 115.700 0.262 0.000 2.686 57 S HA 0.300 4.793 4.470 0.038 0.000 0.270 57 S C 0.831 175.395 174.600 -0.059 0.000 1.194 57 S CA -0.890 57.378 58.200 0.114 0.000 0.990 57 S CB 1.261 64.512 63.200 0.085 0.000 1.029 57 S HN 0.709 nan 8.310 nan 0.000 0.560 58 K N 1.055 121.357 120.400 -0.163 0.000 2.218 58 K HA -0.163 4.180 4.320 0.038 0.000 0.205 58 K C 0.925 177.203 176.600 -0.536 0.000 1.046 58 K CA 1.639 57.721 56.287 -0.341 0.000 0.933 58 K CB -0.277 32.097 32.500 -0.211 0.000 0.728 58 K HN 0.632 nan 8.250 nan 0.000 0.454 59 D N -1.429 118.786 120.400 -0.308 0.000 2.319 59 D HA -0.112 4.550 4.640 0.038 0.000 0.230 59 D C -0.181 176.056 176.300 -0.106 0.000 1.094 59 D CA -0.126 53.748 54.000 -0.211 0.000 0.856 59 D CB -0.441 40.327 40.800 -0.054 0.000 0.915 59 D HN 0.424 nan 8.370 nan 0.000 0.517 60 W N 0.079 121.346 121.300 -0.055 0.000 1.628 60 W HA -0.288 4.394 4.660 0.037 0.000 0.245 60 W C 0.329 176.622 176.519 -0.377 0.000 0.995 60 W CA 0.525 57.717 57.345 -0.255 0.000 0.424 60 W CB -2.437 26.821 29.460 -0.336 0.000 2.004 60 W HN 0.200 nan 8.180 nan 0.000 1.271 61 S N 0.912 116.591 115.700 -0.035 0.000 2.548 61 S HA 0.573 5.066 4.470 0.038 0.000 0.277 61 S C -0.180 174.273 174.600 -0.245 0.000 1.315 61 S CA -0.678 57.456 58.200 -0.111 0.000 1.050 61 S CB 0.681 63.892 63.200 0.018 0.000 0.918 61 S HN 0.065 nan 8.310 nan 0.000 0.497 62 F N 2.055 121.803 119.950 -0.336 0.000 2.382 62 F HA 0.492 5.042 4.527 0.037 0.000 0.331 62 F C 0.354 175.851 175.800 -0.505 0.000 1.121 62 F CA -0.610 57.061 58.000 -0.550 0.000 1.183 62 F CB 0.505 38.921 39.000 -0.974 0.000 1.207 62 F HN 0.748 nan 8.300 nan 0.000 0.555 63 Y N -0.127 120.192 120.300 0.033 0.000 2.524 63 Y HA 0.857 5.429 4.550 0.036 0.000 0.347 63 Y C -1.890 174.194 175.900 0.308 0.000 1.005 63 Y CA -1.823 56.379 58.100 0.170 0.000 1.025 63 Y CB 1.209 39.741 38.460 0.120 0.000 1.275 63 Y HN 0.492 nan 8.280 nan 0.000 0.460 64 L N 3.473 125.026 121.223 0.550 0.000 2.466 64 L HA 0.543 4.906 4.340 0.038 0.000 0.258 64 L C -1.762 175.415 176.870 0.513 0.000 0.973 64 L CA -1.090 54.016 54.840 0.444 0.000 0.826 64 L CB 2.680 44.983 42.059 0.408 0.000 1.372 64 L HN 0.751 nan 8.230 nan 0.000 0.409 65 L N 2.224 123.687 121.223 0.400 0.000 2.343 65 L HA 0.535 4.898 4.340 0.038 0.000 0.278 65 L C -1.495 175.511 176.870 0.228 0.000 0.996 65 L CA -0.001 55.097 54.840 0.430 0.000 0.831 65 L CB 1.064 43.369 42.059 0.410 0.000 1.232 65 L HN 0.263 nan 8.230 nan 0.000 0.413 66 Y N 5.447 125.875 120.300 0.213 0.000 2.341 66 Y HA 0.599 5.170 4.550 0.034 0.000 0.337 66 Y C -0.580 175.374 175.900 0.090 0.000 1.014 66 Y CA -0.255 57.891 58.100 0.077 0.000 1.111 66 Y CB 1.312 39.782 38.460 0.017 0.000 1.194 66 Y HN 0.582 nan 8.280 nan 0.000 0.462 67 Y N -0.660 119.727 120.300 0.145 0.000 2.562 67 Y HA 0.855 5.423 4.550 0.031 0.000 0.345 67 Y C -0.803 175.172 175.900 0.125 0.000 1.045 67 Y CA -1.156 56.991 58.100 0.079 0.000 1.028 67 Y CB 2.030 40.516 38.460 0.044 0.000 1.297 67 Y HN 0.498 nan 8.280 nan 0.000 0.463 68 T N 1.105 115.827 114.554 0.281 0.000 2.894 68 T HA 0.225 4.598 4.350 0.038 0.000 0.309 68 T C -1.723 173.072 174.700 0.158 0.000 1.208 68 T CA -0.763 61.461 62.100 0.207 0.000 1.016 68 T CB 1.779 70.681 68.868 0.057 0.000 1.192 68 T HN 0.840 nan 8.240 nan 0.000 0.491 69 E N 2.514 122.718 120.200 0.007 0.000 2.290 69 E HA 0.508 4.881 4.350 0.038 0.000 0.277 69 E C -0.915 175.646 176.600 -0.065 0.000 1.035 69 E CA -0.347 55.861 56.400 -0.320 0.000 0.873 69 E CB 0.385 29.856 29.700 -0.381 0.000 1.029 69 E HN 0.483 nan 8.360 nan 0.000 0.419 70 F N 0.611 120.333 119.950 -0.379 0.000 2.626 70 F HA 0.544 5.113 4.527 0.070 0.000 0.311 70 F C -1.166 174.455 175.800 -0.299 0.000 1.088 70 F CA -0.961 56.844 58.000 -0.324 0.000 0.949 70 F CB 1.872 40.564 39.000 -0.514 0.000 1.322 70 F HN 0.044 nan 8.300 nan 0.000 0.461 71 T N 4.049 118.309 114.554 -0.489 0.000 2.842 71 T HA 0.356 4.729 4.350 0.038 0.000 0.308 71 T C -2.702 171.691 174.700 -0.512 0.000 1.041 71 T CA -1.267 60.516 62.100 -0.528 0.000 0.964 71 T CB 0.938 69.674 68.868 -0.219 0.000 0.972 71 T HN 0.376 nan 8.240 nan 0.000 0.460 72 P HA 0.250 nan 4.420 nan 0.000 0.269 72 P C -0.492 176.815 177.300 0.013 0.000 1.209 72 P CA -0.108 62.812 63.100 -0.299 0.000 0.776 72 P CB 0.566 32.120 31.700 -0.242 0.000 0.876 73 T N -1.502 113.173 114.554 0.202 0.000 2.843 73 T HA 0.218 4.590 4.350 0.038 0.000 0.302 73 T C 0.750 175.557 174.700 0.178 0.000 1.232 73 T CA -0.548 61.642 62.100 0.150 0.000 1.009 73 T CB 1.606 70.544 68.868 0.117 0.000 1.254 73 T HN 0.217 nan 8.240 nan 0.000 0.504 74 E N 0.697 120.965 120.200 0.113 0.000 2.204 74 E HA -0.092 4.281 4.350 0.038 0.000 0.194 74 E C 1.792 178.446 176.600 0.091 0.000 0.989 74 E CA 1.488 57.945 56.400 0.095 0.000 0.824 74 E CB -0.028 29.708 29.700 0.060 0.000 0.756 74 E HN 0.688 nan 8.360 nan 0.000 0.477 75 K N -0.629 119.822 120.400 0.085 0.000 2.141 75 K HA 0.078 4.421 4.320 0.038 0.000 0.202 75 K C 0.098 176.736 176.600 0.064 0.000 1.045 75 K CA 0.369 56.693 56.287 0.061 0.000 0.971 75 K CB -0.048 32.475 32.500 0.039 0.000 0.795 75 K HN -0.087 nan 8.250 nan 0.000 0.459 76 D N 2.909 123.360 120.400 0.084 0.000 2.383 76 D HA 0.074 4.737 4.640 0.038 0.000 0.252 76 D C -0.646 175.670 176.300 0.026 0.000 1.166 76 D CA 0.433 54.432 54.000 -0.003 0.000 0.879 76 D CB 1.069 41.854 40.800 -0.025 0.000 1.164 76 D HN 0.207 nan 8.370 nan 0.000 0.462 77 E N 1.698 121.840 120.200 -0.098 0.000 2.216 77 E HA 0.302 4.675 4.350 0.038 0.000 0.279 77 E C -0.794 175.704 176.600 -0.169 0.000 0.997 77 E CA -0.522 55.886 56.400 0.013 0.000 0.817 77 E CB 1.169 30.883 29.700 0.024 0.000 1.096 77 E HN 0.344 nan 8.360 nan 0.000 0.393 78 Y N 0.560 121.013 120.300 0.255 0.000 2.485 78 Y HA 0.670 5.176 4.550 -0.073 0.000 0.345 78 Y C 0.126 176.126 175.900 0.166 0.000 0.998 78 Y CA -0.710 57.490 58.100 0.167 0.000 1.059 78 Y CB 2.185 40.695 38.460 0.083 0.000 1.234 78 Y HN 0.587 nan 8.280 nan 0.000 0.461 79 A N 0.598 123.551 122.820 0.221 0.000 2.583 79 A HA 0.740 5.082 4.320 0.038 0.000 0.289 79 A C -1.851 175.779 177.584 0.078 0.000 1.151 79 A CA -0.726 51.398 52.037 0.144 0.000 0.695 79 A CB 1.257 20.309 19.000 0.086 0.000 1.290 79 A HN 0.804 nan 8.150 nan 0.000 0.419 80 c N 0.345 118.976 118.600 0.053 0.000 2.408 80 c HA 0.822 5.414 4.570 0.038 0.000 0.321 80 c C -0.103 173.973 174.090 -0.023 0.000 1.245 80 c CA -0.472 55.857 56.329 0.000 0.000 1.523 80 c CB 0.622 43.138 42.510 0.011 0.000 2.178 80 c HN 0.869 nan 8.230 nan 0.000 0.488 81 R N 4.575 125.038 120.500 -0.063 0.000 2.310 81 R HA 0.743 5.106 4.340 0.038 0.000 0.324 81 R C -1.639 174.589 176.300 -0.120 0.000 0.955 81 R CA -0.267 55.790 56.100 -0.072 0.000 0.830 81 R CB 1.115 31.377 30.300 -0.063 0.000 1.154 81 R HN 0.643 nan 8.270 nan 0.000 0.458 82 V N 4.327 124.178 119.914 -0.106 0.000 2.540 82 V HA 0.406 4.549 4.120 0.038 0.000 0.302 82 V C -0.452 175.582 176.094 -0.099 0.000 1.035 82 V CA -0.889 61.325 62.300 -0.143 0.000 0.873 82 V CB 1.827 33.557 31.823 -0.156 0.000 0.992 82 V HN 0.835 nan 8.190 nan 0.000 0.428 83 N N 2.039 120.677 118.700 -0.104 0.000 2.296 83 N HA 0.546 5.309 4.740 0.038 0.000 0.294 83 N C -1.464 174.047 175.510 0.002 0.000 1.033 83 N CA -0.558 52.462 53.050 -0.050 0.000 0.839 83 N CB 1.351 39.802 38.487 -0.059 0.000 1.395 83 N HN 0.897 nan 8.380 nan 0.000 0.479 84 H N 2.200 121.214 119.070 -0.093 0.000 3.037 84 H HA 0.117 4.696 4.556 0.038 0.000 0.355 84 H C -0.019 175.294 175.328 -0.025 0.000 1.263 84 H CA -0.571 55.434 56.048 -0.072 0.000 1.129 84 H CB 2.074 31.784 29.762 -0.087 0.000 1.861 84 H HN 0.350 nan 8.280 nan 0.000 0.546 85 V N 2.692 122.302 119.914 -0.507 0.000 2.720 85 V HA -0.196 3.947 4.120 0.038 0.000 0.256 85 V C 2.069 178.106 176.094 -0.096 0.000 1.082 85 V CA 2.823 64.962 62.300 -0.268 0.000 1.101 85 V CB -0.563 31.089 31.823 -0.285 0.000 0.693 85 V HN 0.899 nan 8.190 nan 0.000 0.479 86 T N -2.351 112.215 114.554 0.021 0.000 3.088 86 T HA 0.161 4.534 4.350 0.038 0.000 0.259 86 T C 0.590 175.348 174.700 0.096 0.000 1.122 86 T CA 0.186 62.363 62.100 0.129 0.000 1.095 86 T CB -0.291 68.739 68.868 0.271 0.000 0.930 86 T HN 0.341 nan 8.240 nan 0.000 0.508 87 L N 1.908 123.178 121.223 0.079 0.000 2.265 87 L HA 0.437 4.799 4.340 0.038 0.000 0.289 87 L C 0.161 177.043 176.870 0.021 0.000 1.033 87 L CA -0.688 54.182 54.840 0.050 0.000 0.814 87 L CB 1.615 43.703 42.059 0.049 0.000 1.203 87 L HN 0.030 nan 8.230 nan 0.000 0.423 88 S N 3.837 119.547 115.700 0.017 0.000 2.416 88 S HA 0.329 4.822 4.470 0.038 0.000 0.302 88 S C -0.761 173.841 174.600 0.004 0.000 1.120 88 S CA -0.431 57.773 58.200 0.007 0.000 1.067 88 S CB -0.200 63.005 63.200 0.009 0.000 1.057 88 S HN 0.645 nan 8.310 nan 0.000 0.518 89 Q N 1.764 121.562 119.800 -0.002 0.000 3.242 89 Q HA -0.118 4.245 4.340 0.038 0.000 0.024 89 Q C -3.196 172.800 176.000 -0.007 0.000 1.714 89 Q CA -0.446 55.354 55.803 -0.006 0.000 0.238 89 Q CB -1.988 26.747 28.738 -0.005 0.000 0.593 89 Q HN 0.346 nan 8.270 nan 0.000 0.322 90 P HA 0.139 nan 4.420 nan 0.000 0.270 90 P C -0.720 176.571 177.300 -0.015 0.000 1.223 90 P CA -0.244 62.844 63.100 -0.020 0.000 0.785 90 P CB 0.634 32.316 31.700 -0.031 0.000 0.923 91 K N 2.687 123.075 120.400 -0.020 0.000 2.265 91 K HA 0.402 4.745 4.320 0.038 0.000 0.267 91 K C -0.602 175.990 176.600 -0.015 0.000 0.994 91 K CA -0.527 55.753 56.287 -0.012 0.000 0.860 91 K CB 0.608 33.102 32.500 -0.010 0.000 1.099 91 K HN 0.396 nan 8.250 nan 0.000 0.448 92 I N 4.133 124.702 120.570 -0.002 0.000 2.377 92 I HA 0.345 4.538 4.170 0.038 0.000 0.293 92 I C -0.087 176.044 176.117 0.022 0.000 0.987 92 I CA -1.057 60.246 61.300 0.006 0.000 1.185 92 I CB 1.566 39.570 38.000 0.008 0.000 1.341 92 I HN 0.092 nan 8.210 nan 0.000 0.455 93 V N 6.184 126.121 119.914 0.037 0.000 2.482 93 V HA 0.312 4.454 4.120 0.038 0.000 0.295 93 V C 0.113 176.264 176.094 0.095 0.000 1.026 93 V CA -1.016 61.321 62.300 0.061 0.000 0.856 93 V CB 1.893 33.758 31.823 0.070 0.000 1.001 93 V HN 0.654 nan 8.190 nan 0.000 0.424 94 K N 2.991 123.449 120.400 0.098 0.000 2.270 94 K HA 0.205 4.548 4.320 0.038 0.000 0.276 94 K C -0.462 176.259 176.600 0.201 0.000 1.023 94 K CA -0.370 56.001 56.287 0.141 0.000 0.955 94 K CB 1.174 33.734 32.500 0.100 0.000 0.975 94 K HN 0.694 nan 8.250 nan 0.000 0.471 95 W N 3.814 125.169 121.300 0.093 0.000 2.253 95 W HA 0.038 4.733 4.660 0.058 0.000 0.322 95 W C -0.501 176.090 176.519 0.120 0.000 1.342 95 W CA 0.156 57.562 57.345 0.103 0.000 1.218 95 W CB 0.484 30.001 29.460 0.094 0.000 1.205 95 W HN 0.432 nan 8.180 nan 0.000 0.551 96 D N 5.361 125.400 120.400 -0.601 0.000 2.593 96 D HA 0.163 4.825 4.640 0.038 0.000 0.251 96 D C 1.270 177.014 176.300 -0.927 0.000 1.140 96 D CA -0.639 52.960 54.000 -0.669 0.000 0.855 96 D CB 1.389 42.032 40.800 -0.261 0.000 1.267 96 D HN 0.658 nan 8.370 nan 0.000 0.532 97 R N 2.220 122.096 120.500 -1.041 0.000 2.241 97 R HA -0.049 4.314 4.340 0.038 0.000 0.224 97 R C -0.145 176.044 176.300 -0.184 0.000 1.101 97 R CA 0.888 56.642 56.100 -0.577 0.000 0.995 97 R CB 0.061 30.144 30.300 -0.362 0.000 0.870 97 R HN 0.190 nan 8.270 nan 0.000 0.463 98 D N 0.024 120.312 120.400 -0.186 0.000 2.340 98 D HA 0.138 4.800 4.640 0.038 0.000 0.220 98 D C 0.547 176.815 176.300 -0.052 0.000 1.039 98 D CA 0.607 54.557 54.000 -0.082 0.000 0.866 98 D CB 0.320 41.075 40.800 -0.075 0.000 0.913 98 D HN 0.239 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.562 119.600 -0.063 0.000 2.572 99 M HA 0.000 4.503 4.480 0.038 0.000 0.227 99 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 99 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411