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 3dxa_1_G 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 0.000 176.119 176.117 0.003 0.000 1.063 1 I CA 0.000 61.327 61.300 0.044 0.000 1.566 1 I CB 0.000 38.008 38.000 0.014 0.000 1.214 2 Q N 5.979 125.825 119.800 0.075 0.000 3.782 2 Q HA 0.305 4.645 4.340 -0.000 0.000 0.173 2 Q C -1.249 174.877 176.000 0.209 0.000 0.841 2 Q CA -0.443 55.467 55.803 0.179 0.000 0.810 2 Q CB 1.433 30.252 28.738 0.136 0.000 1.481 2 Q HN 0.606 nan 8.270 nan 0.000 0.465 3 R N 0.447 121.108 120.500 0.269 0.000 2.459 3 R HA 0.421 4.761 4.340 -0.000 0.000 0.281 3 R C 0.088 176.555 176.300 0.278 0.000 1.050 3 R CA -0.259 55.982 56.100 0.234 0.000 1.055 3 R CB 1.600 32.025 30.300 0.207 0.000 1.045 3 R HN 0.163 nan 8.270 nan 0.000 0.495 4 T N 3.223 117.893 114.554 0.195 0.000 2.922 4 T HA 0.363 4.713 4.350 -0.000 0.000 0.285 4 T C -2.174 172.574 174.700 0.080 0.000 1.005 4 T CA -1.845 60.346 62.100 0.152 0.000 1.061 4 T CB 1.129 70.072 68.868 0.124 0.000 1.007 4 T HN 0.392 nan 8.240 nan 0.000 0.502 5 P HA 0.404 nan 4.420 nan 0.000 0.278 5 P C -1.201 176.090 177.300 -0.016 0.000 1.258 5 P CA -0.630 62.432 63.100 -0.062 0.000 0.811 5 P CB 0.888 32.342 31.700 -0.409 0.000 1.063 6 K N 1.128 121.538 120.400 0.015 0.000 2.259 6 K HA 0.665 4.985 4.320 -0.000 0.000 0.252 6 K C -0.431 176.177 176.600 0.013 0.000 0.936 6 K CA -0.696 55.608 56.287 0.029 0.000 0.810 6 K CB 1.554 34.094 32.500 0.068 0.000 1.143 6 K HN 0.402 nan 8.250 nan 0.000 0.427 7 I N 2.105 122.701 120.570 0.043 0.000 2.545 7 I HA 0.246 4.416 4.170 -0.000 0.000 0.292 7 I C -0.774 175.434 176.117 0.152 0.000 1.040 7 I CA -0.724 60.617 61.300 0.068 0.000 1.068 7 I CB 2.144 40.158 38.000 0.024 0.000 1.251 7 I HN 0.395 nan 8.210 nan 0.000 0.424 8 Q N 5.097 125.052 119.800 0.257 0.000 2.347 8 Q HA 0.663 5.003 4.340 -0.000 0.000 0.271 8 Q C -1.509 174.767 176.000 0.461 0.000 1.064 8 Q CA -0.887 55.121 55.803 0.342 0.000 0.800 8 Q CB 3.541 32.492 28.738 0.354 0.000 1.304 8 Q HN 0.376 nan 8.270 nan 0.000 0.438 9 V N 3.096 123.271 119.914 0.435 0.000 2.487 9 V HA 0.680 4.800 4.120 -0.000 0.000 0.298 9 V C -0.981 175.483 176.094 0.616 0.000 1.028 9 V CA -0.722 61.804 62.300 0.378 0.000 0.860 9 V CB 0.523 32.515 31.823 0.282 0.000 0.991 9 V HN 0.810 nan 8.190 nan 0.000 0.427 10 Y N 1.430 121.926 120.300 0.327 0.000 2.779 10 Y HA 0.751 5.301 4.550 -0.000 0.000 0.340 10 Y C -0.439 175.616 175.900 0.258 0.000 1.252 10 Y CA -1.147 57.206 58.100 0.422 0.000 1.072 10 Y CB 1.075 39.688 38.460 0.256 0.000 1.343 10 Y HN 0.539 nan 8.280 nan 0.000 0.450 11 S N 0.708 116.711 115.700 0.505 0.000 2.509 11 S HA 0.453 4.923 4.470 -0.000 0.000 0.297 11 S C 0.613 175.379 174.600 0.276 0.000 1.118 11 S CA -0.629 57.756 58.200 0.309 0.000 1.074 11 S CB 2.289 65.757 63.200 0.446 0.000 1.038 11 S HN 1.003 nan 8.310 nan 0.000 0.498 12 R N 1.034 121.599 120.500 0.108 0.000 2.080 12 R HA -0.092 4.248 4.340 -0.000 0.000 0.236 12 R C 0.073 176.254 176.300 -0.199 0.000 1.137 12 R CA 1.380 57.405 56.100 -0.125 0.000 0.943 12 R CB -0.210 29.837 30.300 -0.421 0.000 0.846 12 R HN 0.788 nan 8.270 nan 0.000 0.431 13 H N 0.070 119.244 119.070 0.174 0.000 2.472 13 H HA 0.336 4.892 4.556 -0.000 0.000 0.338 13 H C -2.279 173.149 175.328 0.168 0.000 1.133 13 H CA -3.123 53.007 56.048 0.136 0.000 1.216 13 H CB 1.111 30.937 29.762 0.106 0.000 1.497 13 H HN 0.126 nan 8.280 nan 0.000 0.500 14 P HA 0.070 nan 4.420 nan 0.000 0.266 14 P C -0.524 176.903 177.300 0.212 0.000 1.195 14 P CA -0.047 63.184 63.100 0.218 0.000 0.768 14 P CB 0.511 32.300 31.700 0.148 0.000 0.838 15 A N 2.810 125.779 122.820 0.248 0.000 2.309 15 A HA 0.533 4.853 4.320 -0.000 0.000 0.298 15 A C 0.419 178.088 177.584 0.143 0.000 1.165 15 A CA -0.228 51.934 52.037 0.208 0.000 0.821 15 A CB 0.156 19.363 19.000 0.345 0.000 1.102 15 A HN 0.658 nan 8.150 nan 0.000 0.500 16 E N 1.585 121.839 120.200 0.090 0.000 2.458 16 E HA 0.411 4.761 4.350 -0.000 0.000 0.250 16 E C -1.084 175.538 176.600 0.036 0.000 0.883 16 E CA -1.110 55.334 56.400 0.074 0.000 0.868 16 E CB 0.685 30.418 29.700 0.055 0.000 1.593 16 E HN 0.421 nan 8.360 nan 0.000 0.410 17 N N 0.077 118.796 118.700 0.031 0.000 2.420 17 N HA 0.284 5.024 4.740 -0.000 0.000 0.249 17 N C 0.015 175.520 175.510 -0.008 0.000 1.033 17 N CA 0.641 53.707 53.050 0.027 0.000 0.944 17 N CB 1.081 39.597 38.487 0.049 0.000 1.113 17 N HN 0.879 nan 8.380 nan 0.000 0.502 18 G N 1.418 110.187 108.800 -0.052 0.000 2.221 18 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.265 18 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.265 18 G C 0.527 175.386 174.900 -0.068 0.000 1.041 18 G CA 0.238 45.297 45.100 -0.069 0.000 0.807 18 G HN 0.407 nan 8.290 nan 0.000 0.502 19 K N -0.134 120.220 120.400 -0.077 0.000 2.679 19 K HA 0.502 4.822 4.320 -0.000 0.000 0.280 19 K C 1.592 178.099 176.600 -0.154 0.000 1.040 19 K CA 0.036 56.275 56.287 -0.080 0.000 1.002 19 K CB -0.342 32.134 32.500 -0.041 0.000 1.276 19 K HN 0.099 nan 8.250 nan 0.000 0.492 20 S N -0.421 115.207 115.700 -0.119 0.000 2.503 20 S HA 0.033 4.503 4.470 -0.000 0.000 0.215 20 S C 0.529 175.029 174.600 -0.167 0.000 1.003 20 S CA 0.091 58.232 58.200 -0.098 0.000 0.910 20 S CB 0.059 63.252 63.200 -0.010 0.000 0.790 20 S HN 0.426 nan 8.310 nan 0.000 0.514 21 N N -0.719 117.821 118.700 -0.268 0.000 2.890 21 N HA 0.467 5.207 4.740 -0.000 0.000 0.317 21 N C -1.720 173.754 175.510 -0.061 0.000 1.355 21 N CA -0.467 52.515 53.050 -0.113 0.000 0.803 21 N CB 0.998 39.336 38.487 -0.247 0.000 1.465 21 N HN 0.059 nan 8.380 nan 0.000 0.591 22 F N 0.539 120.573 119.950 0.140 0.000 2.522 22 F HA 0.534 5.061 4.527 -0.000 0.000 0.324 22 F C -0.097 175.792 175.800 0.148 0.000 1.077 22 F CA -0.806 57.281 58.000 0.145 0.000 0.944 22 F CB 1.564 40.570 39.000 0.011 0.000 1.175 22 F HN 0.162 nan 8.300 nan 0.000 0.468 23 L N 4.009 125.273 121.223 0.068 0.000 2.381 23 L HA 0.590 4.930 4.340 -0.000 0.000 0.274 23 L C -1.415 175.304 176.870 -0.252 0.000 0.988 23 L CA -0.587 54.021 54.840 -0.388 0.000 0.824 23 L CB 1.239 42.615 42.059 -1.138 0.000 1.263 23 L HN 0.484 nan 8.230 nan 0.000 0.410 24 N N 3.169 121.631 118.700 -0.397 0.000 2.319 24 N HA 0.539 5.279 4.740 -0.000 0.000 0.305 24 N C -1.478 173.811 175.510 -0.368 0.000 1.103 24 N CA -0.292 52.515 53.050 -0.404 0.000 0.815 24 N CB 2.095 40.104 38.487 -0.798 0.000 1.288 24 N HN 0.649 nan 8.380 nan 0.000 0.493 25 c N 2.810 121.367 118.600 -0.072 0.000 2.455 25 c HA 0.369 4.939 4.570 -0.000 0.000 0.321 25 c C -1.082 173.154 174.090 0.244 0.000 1.102 25 c CA -0.773 55.591 56.329 0.058 0.000 1.413 25 c CB -1.422 41.092 42.510 0.007 0.000 1.952 25 c HN 0.694 nan 8.230 nan 0.000 0.428 26 Y N 6.936 127.375 120.300 0.233 0.000 2.454 26 Y HA 0.533 5.083 4.550 -0.000 0.000 0.345 26 Y C 0.135 176.180 175.900 0.241 0.000 0.970 26 Y CA -0.402 57.882 58.100 0.306 0.000 1.204 26 Y CB 0.811 39.514 38.460 0.404 0.000 1.122 26 Y HN 0.639 nan 8.280 nan 0.000 0.514 27 V N 3.848 123.674 119.914 -0.147 0.000 2.539 27 V HA 0.922 5.042 4.120 -0.000 0.000 0.292 27 V C -0.442 175.516 176.094 -0.226 0.000 1.045 27 V CA 0.088 62.264 62.300 -0.206 0.000 0.945 27 V CB 1.020 32.684 31.823 -0.265 0.000 0.993 27 V HN 0.886 nan 8.190 nan 0.000 0.464 28 S N 1.684 117.359 115.700 -0.043 0.000 2.588 28 S HA 0.768 5.238 4.470 -0.000 0.000 0.269 28 S C 0.419 175.194 174.600 0.292 0.000 1.157 28 S CA 0.006 58.273 58.200 0.112 0.000 0.824 28 S CB 1.077 64.170 63.200 -0.179 0.000 1.126 28 S HN 2.725 nan 8.310 nan 0.000 0.464 29 G N 0.714 109.655 108.800 0.236 0.000 2.246 29 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.273 29 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.273 29 G C -0.325 174.719 174.900 0.240 0.000 1.055 29 G CA 0.646 45.851 45.100 0.176 0.000 0.851 29 G HN 1.825 nan 8.290 nan 0.000 0.500 30 F N -1.810 118.209 119.950 0.115 0.000 2.611 30 F HA 0.927 5.454 4.527 -0.000 0.000 0.324 30 F C -0.288 175.695 175.800 0.305 0.000 1.061 30 F CA -1.688 56.355 58.000 0.073 0.000 0.954 30 F CB 1.866 40.741 39.000 -0.208 0.000 1.301 30 F HN 0.295 nan 8.300 nan 0.000 0.482 31 H N 0.618 119.875 119.070 0.312 0.000 3.153 31 H HA 0.315 4.871 4.556 -0.000 0.000 0.323 31 H C -3.269 172.319 175.328 0.434 0.000 1.096 31 H CA -1.354 54.911 56.048 0.362 0.000 1.385 31 H CB 2.794 32.700 29.762 0.240 0.000 2.027 31 H HN 0.439 nan 8.280 nan 0.000 0.499 32 P HA 0.062 nan 4.420 nan 0.000 0.286 32 P C 0.724 177.970 177.300 -0.089 0.000 1.293 32 P CA 0.073 63.072 63.100 -0.168 0.000 0.770 32 P CB 0.632 32.288 31.700 -0.075 0.000 1.206 33 S N -2.520 112.818 115.700 -0.603 0.000 2.527 33 S HA -0.016 4.454 4.470 -0.000 0.000 0.222 33 S C 0.226 174.745 174.600 -0.135 0.000 0.985 33 S CA 0.279 58.017 58.200 -0.771 0.000 0.921 33 S CB -1.075 61.283 63.200 -1.403 0.000 0.772 33 S HN 0.249 nan 8.310 nan 0.000 0.529 34 D N 1.971 122.342 120.400 -0.049 0.000 2.367 34 D HA 0.453 5.093 4.640 -0.000 0.000 0.255 34 D C -0.680 175.679 176.300 0.099 0.000 1.300 34 D CA 0.187 54.181 54.000 -0.010 0.000 0.959 34 D CB 0.267 41.034 40.800 -0.055 0.000 1.064 34 D HN 0.338 nan 8.370 nan 0.000 0.509 35 I N 0.879 121.485 120.570 0.059 0.000 2.740 35 I HA 0.313 4.483 4.170 -0.000 0.000 0.303 35 I C -0.811 175.260 176.117 -0.077 0.000 1.044 35 I CA -0.785 60.510 61.300 -0.008 0.000 1.064 35 I CB 2.078 39.970 38.000 -0.181 0.000 1.249 35 I HN 0.086 nan 8.210 nan 0.000 0.433 36 E N 5.670 125.794 120.200 -0.126 0.000 2.325 36 E HA 0.482 4.832 4.350 -0.000 0.000 0.248 36 E C -1.964 174.499 176.600 -0.230 0.000 0.912 36 E CA -0.461 55.856 56.400 -0.138 0.000 0.782 36 E CB 1.390 31.038 29.700 -0.088 0.000 1.264 36 E HN 0.437 nan 8.360 nan 0.000 0.417 37 V N 4.112 123.802 119.914 -0.374 0.000 2.435 37 V HA 0.422 4.542 4.120 -0.000 0.000 0.290 37 V C -0.260 175.623 176.094 -0.353 0.000 1.030 37 V CA -0.646 61.333 62.300 -0.535 0.000 0.881 37 V CB 1.800 32.897 31.823 -1.211 0.000 0.983 37 V HN 0.647 nan 8.190 nan 0.000 0.445 38 D N 3.744 124.010 120.400 -0.223 0.000 2.787 38 D HA 0.454 5.094 4.640 -0.000 0.000 0.246 38 D C -0.845 175.399 176.300 -0.093 0.000 1.150 38 D CA -0.335 53.598 54.000 -0.111 0.000 0.864 38 D CB 2.678 43.435 40.800 -0.071 0.000 1.481 38 D HN 0.329 nan 8.370 nan 0.000 0.509 39 L N 3.073 124.263 121.223 -0.055 0.000 2.281 39 L HA 0.370 4.710 4.340 -0.000 0.000 0.285 39 L C 0.178 177.034 176.870 -0.023 0.000 1.074 39 L CA -0.340 54.472 54.840 -0.046 0.000 0.817 39 L CB 0.747 42.771 42.059 -0.057 0.000 1.168 39 L HN 0.168 nan 8.230 nan 0.000 0.434 40 L N 3.809 125.025 121.223 -0.012 0.000 2.358 40 L HA 0.555 4.895 4.340 -0.000 0.000 0.268 40 L C -0.167 176.676 176.870 -0.045 0.000 1.032 40 L CA -0.779 54.048 54.840 -0.023 0.000 0.805 40 L CB 1.694 43.736 42.059 -0.028 0.000 1.253 40 L HN 0.514 nan 8.230 nan 0.000 0.452 41 K N 1.730 122.061 120.400 -0.114 0.000 2.613 41 K HA 0.255 4.575 4.320 -0.000 0.000 0.248 41 K C -0.349 176.121 176.600 -0.217 0.000 0.959 41 K CA -0.477 55.642 56.287 -0.281 0.000 0.855 41 K CB 0.713 33.089 32.500 -0.207 0.000 1.143 41 K HN 0.631 nan 8.250 nan 0.000 0.437 42 N N 3.035 121.585 118.700 -0.249 0.000 2.693 42 N HA -0.272 4.468 4.740 -0.000 0.000 0.249 42 N C 0.535 175.995 175.510 -0.083 0.000 1.119 42 N CA 1.631 54.596 53.050 -0.141 0.000 0.717 42 N CB -0.719 37.693 38.487 -0.124 0.000 1.071 42 N HN 1.099 nan 8.380 nan 0.000 0.555 43 G N -1.169 107.586 108.800 -0.075 0.000 2.493 43 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.206 43 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.206 43 G C 0.148 175.021 174.900 -0.045 0.000 1.109 43 G CA 0.354 45.426 45.100 -0.047 0.000 0.689 43 G HN 0.339 nan 8.290 nan 0.000 0.516 44 E N 0.347 120.516 120.200 -0.052 0.000 3.196 44 E HA 0.453 4.803 4.350 -0.000 0.000 0.268 44 E C 1.578 178.155 176.600 -0.038 0.000 1.430 44 E CA -0.368 56.008 56.400 -0.040 0.000 1.176 44 E CB 0.192 29.871 29.700 -0.036 0.000 1.228 44 E HN 0.368 nan 8.360 nan 0.000 0.730 45 R N 0.223 120.707 120.500 -0.027 0.000 2.276 45 R HA 0.149 4.489 4.340 -0.000 0.000 0.196 45 R C 0.356 176.647 176.300 -0.015 0.000 0.961 45 R CA -0.080 56.007 56.100 -0.021 0.000 1.024 45 R CB -0.731 29.560 30.300 -0.015 0.000 0.940 45 R HN 0.473 nan 8.270 nan 0.000 0.480 46 I N 0.964 121.527 120.570 -0.012 0.000 2.857 46 I HA -0.297 3.873 4.170 -0.000 0.000 0.180 46 I C 0.024 176.141 176.117 -0.001 0.000 0.909 46 I CA 0.777 62.078 61.300 0.001 0.000 2.666 46 I CB 0.113 38.127 38.000 0.024 0.000 0.664 46 I HN 0.146 nan 8.210 nan 0.000 0.357 47 E N 5.889 126.089 120.200 -0.001 0.000 2.373 47 E HA 0.114 4.464 4.350 -0.000 0.000 0.263 47 E C -0.163 176.435 176.600 -0.004 0.000 1.073 47 E CA -0.740 55.660 56.400 -0.002 0.000 0.894 47 E CB 0.543 30.242 29.700 -0.003 0.000 1.008 47 E HN 0.560 nan 8.360 nan 0.000 0.420 48 K N 0.392 120.791 120.400 -0.001 0.000 4.007 48 K HA -0.130 4.190 4.320 -0.000 0.000 0.279 48 K C -1.250 175.334 176.600 -0.027 0.000 0.919 48 K CA 0.377 56.658 56.287 -0.010 0.000 0.800 48 K CB -2.397 30.093 32.500 -0.015 0.000 1.572 48 K HN 0.238 nan 8.250 nan 0.000 0.443 49 V N 1.425 121.331 119.914 -0.014 0.000 2.406 49 V HA 0.115 4.235 4.120 -0.000 0.000 0.272 49 V C 1.193 177.216 176.094 -0.118 0.000 1.043 49 V CA -0.600 61.675 62.300 -0.043 0.000 0.915 49 V CB 1.246 33.083 31.823 0.024 0.000 0.988 49 V HN 0.311 nan 8.190 nan 0.000 0.466 50 E N 3.443 123.467 120.200 -0.294 0.000 2.398 50 E HA 0.297 4.647 4.350 -0.000 0.000 0.263 50 E C -0.561 175.597 176.600 -0.737 0.000 1.046 50 E CA -0.017 56.056 56.400 -0.544 0.000 0.908 50 E CB 0.551 29.822 29.700 -0.716 0.000 0.963 50 E HN 0.937 nan 8.360 nan 0.000 0.431 51 H N -1.548 117.116 119.070 -0.677 0.000 2.865 51 H HA 0.445 5.001 4.556 -0.000 0.000 0.372 51 H C -0.540 174.593 175.328 -0.325 0.000 1.173 51 H CA -1.016 54.576 56.048 -0.760 0.000 1.147 51 H CB 0.970 29.883 29.762 -1.415 0.000 1.805 51 H HN 0.395 nan 8.280 nan 0.000 0.553 52 S N 0.927 116.669 115.700 0.071 0.000 2.641 52 S HA 0.184 4.654 4.470 -0.000 0.000 0.261 52 S C -0.203 174.491 174.600 0.156 0.000 1.257 52 S CA -0.737 57.575 58.200 0.187 0.000 0.983 52 S CB 0.432 63.783 63.200 0.251 0.000 0.990 52 S HN 0.714 nan 8.310 nan 0.000 0.572 53 D N 0.376 120.839 120.400 0.104 0.000 2.362 53 D HA 0.294 4.934 4.640 -0.000 0.000 0.242 53 D C -0.185 176.151 176.300 0.060 0.000 1.132 53 D CA -0.278 53.768 54.000 0.077 0.000 0.907 53 D CB 0.488 41.312 40.800 0.040 0.000 1.195 53 D HN 0.411 nan 8.370 nan 0.000 0.429 54 L N 1.109 122.366 121.223 0.057 0.000 2.326 54 L HA 0.379 4.719 4.340 -0.000 0.000 0.278 54 L C 0.014 176.876 176.870 -0.014 0.000 1.092 54 L CA 0.555 55.423 54.840 0.047 0.000 0.810 54 L CB 0.974 43.089 42.059 0.094 0.000 1.153 54 L HN 0.319 nan 8.230 nan 0.000 0.439 55 S N 3.417 119.031 115.700 -0.144 0.000 2.752 55 S HA 0.876 5.346 4.470 -0.000 0.000 0.284 55 S C -1.350 173.094 174.600 -0.260 0.000 1.189 55 S CA -0.317 57.697 58.200 -0.309 0.000 0.835 55 S CB 0.855 63.752 63.200 -0.505 0.000 1.192 55 S HN 0.645 nan 8.310 nan 0.000 0.506 56 F N -0.803 119.040 119.950 -0.179 0.000 2.741 56 F HA 0.847 5.374 4.527 -0.000 0.000 0.313 56 F C -0.536 175.364 175.800 0.166 0.000 1.153 56 F CA -0.883 57.083 58.000 -0.057 0.000 0.931 56 F CB 0.852 39.606 39.000 -0.410 0.000 1.335 56 F HN 0.416 nan 8.300 nan 0.000 0.460 57 S N 0.344 116.287 115.700 0.404 0.000 2.758 57 S HA 0.349 4.819 4.470 -0.000 0.000 0.292 57 S C 0.665 175.276 174.600 0.018 0.000 1.131 57 S CA -0.770 57.530 58.200 0.166 0.000 0.997 57 S CB 1.586 64.828 63.200 0.070 0.000 1.111 57 S HN 0.682 nan 8.310 nan 0.000 0.552 58 K N 1.837 122.157 120.400 -0.133 0.000 2.107 58 K HA -0.190 4.130 4.320 -0.000 0.000 0.211 58 K C 1.125 177.362 176.600 -0.606 0.000 1.049 58 K CA 1.924 58.010 56.287 -0.335 0.000 0.927 58 K CB -0.412 31.950 32.500 -0.230 0.000 0.714 58 K HN 0.678 nan 8.250 nan 0.000 0.452 59 D N -1.197 118.978 120.400 -0.375 0.000 2.324 59 D HA -0.129 4.510 4.640 -0.000 0.000 0.235 59 D C -0.344 175.787 176.300 -0.281 0.000 1.095 59 D CA -0.076 53.709 54.000 -0.358 0.000 0.871 59 D CB -0.679 40.040 40.800 -0.134 0.000 0.906 59 D HN 0.537 nan 8.370 nan 0.000 0.522 60 W N 0.147 121.391 121.300 -0.093 0.000 2.560 60 W HA -0.272 4.388 4.660 0.000 0.000 0.279 60 W C 0.216 176.497 176.519 -0.397 0.000 1.090 60 W CA 0.298 57.437 57.345 -0.343 0.000 0.535 60 W CB -2.590 26.637 29.460 -0.389 0.000 2.121 60 W HN 0.222 nan 8.180 nan 0.000 1.314 61 S N 0.576 116.252 115.700 -0.040 0.000 2.513 61 S HA 0.644 5.114 4.470 -0.000 0.000 0.276 61 S C -0.118 174.412 174.600 -0.117 0.000 1.254 61 S CA -0.786 57.381 58.200 -0.055 0.000 1.053 61 S CB 0.707 63.930 63.200 0.038 0.000 0.958 61 S HN 0.090 nan 8.310 nan 0.000 0.491 62 F N 2.466 122.248 119.950 -0.281 0.000 2.406 62 F HA 0.489 5.016 4.527 -0.000 0.000 0.327 62 F C 0.264 175.902 175.800 -0.270 0.000 1.153 62 F CA -0.301 57.446 58.000 -0.422 0.000 1.218 62 F CB 0.664 39.108 39.000 -0.926 0.000 1.215 62 F HN 0.765 nan 8.300 nan 0.000 0.570 63 Y N 0.133 120.521 120.300 0.147 0.000 2.442 63 Y HA 0.744 5.294 4.550 -0.000 0.000 0.330 63 Y C -2.112 173.964 175.900 0.293 0.000 1.100 63 Y CA -1.609 56.627 58.100 0.227 0.000 1.034 63 Y CB 0.618 39.148 38.460 0.116 0.000 1.285 63 Y HN 0.425 nan 8.280 nan 0.000 0.440 64 L N 4.231 125.693 121.223 0.399 0.000 2.309 64 L HA 0.666 5.006 4.340 -0.000 0.000 0.261 64 L C -1.512 175.639 176.870 0.467 0.000 1.021 64 L CA -1.443 53.621 54.840 0.373 0.000 0.823 64 L CB 2.377 44.683 42.059 0.412 0.000 1.366 64 L HN 0.707 nan 8.230 nan 0.000 0.423 65 L N 1.296 122.790 121.223 0.453 0.000 2.372 65 L HA 0.479 4.819 4.340 -0.000 0.000 0.274 65 L C -1.572 175.549 176.870 0.418 0.000 0.988 65 L CA -0.172 54.965 54.840 0.494 0.000 0.833 65 L CB 1.091 43.422 42.059 0.455 0.000 1.236 65 L HN 0.235 nan 8.230 nan 0.000 0.410 66 Y N 5.988 126.418 120.300 0.218 0.000 2.385 66 Y HA 0.520 5.070 4.550 -0.000 0.000 0.341 66 Y C -0.599 175.362 175.900 0.101 0.000 0.965 66 Y CA -0.309 57.858 58.100 0.112 0.000 1.180 66 Y CB 0.752 39.231 38.460 0.032 0.000 1.139 66 Y HN 0.578 nan 8.280 nan 0.000 0.502 67 Y N 0.613 120.980 120.300 0.111 0.000 2.446 67 Y HA 0.883 5.433 4.550 -0.000 0.000 0.345 67 Y C -0.075 175.882 175.900 0.096 0.000 0.984 67 Y CA -0.949 57.206 58.100 0.091 0.000 1.058 67 Y CB 2.094 40.620 38.460 0.110 0.000 1.220 67 Y HN 0.518 nan 8.280 nan 0.000 0.455 68 T N 0.587 115.250 114.554 0.180 0.000 2.627 68 T HA 0.455 4.805 4.350 -0.000 0.000 0.294 68 T C -2.029 172.640 174.700 -0.051 0.000 1.230 68 T CA -0.685 61.440 62.100 0.042 0.000 1.084 68 T CB 1.435 70.272 68.868 -0.052 0.000 1.693 68 T HN 0.721 nan 8.240 nan 0.000 0.465 69 E N 0.792 120.931 120.200 -0.102 0.000 2.287 69 E HA 0.570 4.920 4.350 -0.000 0.000 0.274 69 E C -1.497 175.143 176.600 0.067 0.000 0.896 69 E CA -0.359 55.953 56.400 -0.146 0.000 0.788 69 E CB 1.822 31.395 29.700 -0.211 0.000 1.244 69 E HN 0.585 nan 8.360 nan 0.000 0.408 70 F N -1.275 118.510 119.950 -0.275 0.000 2.926 70 F HA 0.574 5.101 4.527 -0.000 0.000 0.321 70 F C -1.363 174.343 175.800 -0.156 0.000 1.168 70 F CA -1.017 56.863 58.000 -0.200 0.000 0.890 70 F CB 1.252 40.063 39.000 -0.314 0.000 1.357 70 F HN -0.013 nan 8.300 nan 0.000 0.468 71 T N 3.098 117.444 114.554 -0.347 0.000 2.809 71 T HA 0.456 4.806 4.350 -0.000 0.000 0.296 71 T C -2.768 171.723 174.700 -0.349 0.000 1.015 71 T CA -1.231 60.621 62.100 -0.414 0.000 0.954 71 T CB 1.336 70.129 68.868 -0.126 0.000 0.950 71 T HN 0.440 nan 8.240 nan 0.000 0.450 72 P HA 0.141 nan 4.420 nan 0.000 0.237 72 P C 0.183 177.582 177.300 0.166 0.000 1.788 72 P CA -0.393 62.685 63.100 -0.037 0.000 1.061 72 P CB -0.985 30.715 31.700 0.000 0.000 1.967 73 T N -1.529 113.139 114.554 0.190 0.000 2.913 73 T HA 0.170 4.520 4.350 -0.000 0.000 0.297 73 T C 0.947 175.773 174.700 0.210 0.000 1.029 73 T CA -0.671 61.524 62.100 0.160 0.000 1.104 73 T CB 1.063 70.004 68.868 0.121 0.000 0.964 73 T HN 0.254 nan 8.240 nan 0.000 0.532 74 E N 0.527 120.817 120.200 0.149 0.000 2.416 74 E HA 0.069 4.419 4.350 -0.000 0.000 0.189 74 E C 0.674 177.341 176.600 0.111 0.000 1.091 74 E CA -0.017 56.466 56.400 0.138 0.000 0.889 74 E CB -0.110 29.645 29.700 0.092 0.000 1.015 74 E HN 0.654 nan 8.360 nan 0.000 0.479 75 K N 0.710 121.176 120.400 0.111 0.000 2.413 75 K HA 0.151 4.470 4.320 -0.000 0.000 0.204 75 K C -0.588 176.059 176.600 0.077 0.000 1.041 75 K CA -0.075 56.260 56.287 0.079 0.000 1.082 75 K CB 0.733 33.267 32.500 0.057 0.000 0.871 75 K HN -0.040 nan 8.250 nan 0.000 0.535 76 D N 1.596 122.070 120.400 0.123 0.000 2.696 76 D HA 0.197 4.837 4.640 -0.000 0.000 0.251 76 D C -0.700 175.660 176.300 0.100 0.000 1.188 76 D CA -0.306 53.734 54.000 0.068 0.000 0.876 76 D CB 1.498 42.355 40.800 0.096 0.000 1.334 76 D HN -0.036 nan 8.370 nan 0.000 0.540 77 E N 1.376 121.554 120.200 -0.036 0.000 2.314 77 E HA 0.475 4.824 4.350 -0.000 0.000 0.262 77 E C -0.563 175.906 176.600 -0.217 0.000 1.093 77 E CA -0.449 55.976 56.400 0.043 0.000 0.908 77 E CB 1.441 31.162 29.700 0.034 0.000 1.091 77 E HN 0.389 nan 8.360 nan 0.000 0.425 78 Y N -1.265 119.154 120.300 0.197 0.000 3.175 78 Y HA 0.493 5.043 4.550 -0.000 0.000 0.294 78 Y C 0.608 176.568 175.900 0.101 0.000 1.750 78 Y CA -0.512 57.639 58.100 0.084 0.000 1.054 78 Y CB 0.644 39.049 38.460 -0.092 0.000 1.465 78 Y HN 0.579 nan 8.280 nan 0.000 0.535 79 A N -0.591 122.381 122.820 0.253 0.000 2.417 79 A HA 0.176 4.496 4.320 -0.000 0.000 0.224 79 A C 0.256 177.874 177.584 0.057 0.000 2.273 79 A CA 0.213 52.314 52.037 0.106 0.000 1.018 79 A CB -0.931 18.100 19.000 0.052 0.000 1.400 79 A HN 0.696 nan 8.150 nan 0.000 0.580 80 c N 1.594 120.214 118.600 0.032 0.000 2.012 80 c HA 0.177 4.747 4.570 -0.000 0.000 0.398 80 c C 0.856 174.930 174.090 -0.026 0.000 1.533 80 c CA 0.876 57.196 56.329 -0.015 0.000 1.483 80 c CB -1.565 40.940 42.510 -0.010 0.000 2.626 80 c HN 0.534 nan 8.230 nan 0.000 0.572 81 R N 4.396 124.856 120.500 -0.066 0.000 2.473 81 R HA 0.645 4.985 4.340 -0.000 0.000 0.303 81 R C -1.699 174.531 176.300 -0.116 0.000 1.002 81 R CA -0.499 55.559 56.100 -0.070 0.000 0.884 81 R CB 1.113 31.380 30.300 -0.056 0.000 1.173 81 R HN 0.593 nan 8.270 nan 0.000 0.464 82 V N 4.170 124.015 119.914 -0.115 0.000 2.495 82 V HA 0.388 4.508 4.120 -0.000 0.000 0.298 82 V C -0.614 175.413 176.094 -0.112 0.000 1.031 82 V CA -0.906 61.299 62.300 -0.158 0.000 0.871 82 V CB 1.834 33.544 31.823 -0.189 0.000 0.988 82 V HN 0.787 nan 8.190 nan 0.000 0.432 83 N N 2.590 121.224 118.700 -0.110 0.000 2.284 83 N HA 0.492 5.232 4.740 -0.000 0.000 0.300 83 N C -1.073 174.429 175.510 -0.013 0.000 1.047 83 N CA -0.514 52.502 53.050 -0.057 0.000 0.821 83 N CB 1.460 39.914 38.487 -0.055 0.000 1.337 83 N HN 0.874 nan 8.380 nan 0.000 0.482 84 H N 2.296 121.303 119.070 -0.106 0.000 2.946 84 H HA 0.251 4.807 4.556 -0.000 0.000 0.365 84 H C 0.219 175.524 175.328 -0.039 0.000 1.197 84 H CA -0.792 55.203 56.048 -0.089 0.000 1.131 84 H CB 2.021 31.723 29.762 -0.099 0.000 1.849 84 H HN 0.358 nan 8.280 nan 0.000 0.555 85 V N 2.459 121.961 119.914 -0.687 0.000 2.568 85 V HA -0.213 3.907 4.120 -0.000 0.000 0.253 85 V C 1.541 177.505 176.094 -0.216 0.000 1.072 85 V CA 2.837 64.889 62.300 -0.413 0.000 1.084 85 V CB -0.541 31.025 31.823 -0.429 0.000 0.676 85 V HN 0.873 nan 8.190 nan 0.000 0.469 86 T N 0.137 114.609 114.554 -0.137 0.000 2.851 86 T HA 0.136 4.486 4.350 -0.000 0.000 0.262 86 T C 0.842 175.572 174.700 0.050 0.000 1.043 86 T CA 0.393 62.524 62.100 0.051 0.000 1.140 86 T CB -0.220 68.770 68.868 0.203 0.000 0.872 86 T HN 0.328 nan 8.240 nan 0.000 0.446 87 L N 3.002 124.263 121.223 0.065 0.000 2.418 87 L HA 0.158 4.497 4.340 -0.000 0.000 0.274 87 L C 1.557 178.430 176.870 0.005 0.000 1.135 87 L CA -0.477 54.385 54.840 0.037 0.000 0.870 87 L CB 0.920 43.002 42.059 0.038 0.000 1.154 87 L HN 0.250 nan 8.230 nan 0.000 0.462 88 S N 1.845 117.547 115.700 0.003 0.000 2.528 88 S HA 0.011 4.481 4.470 -0.000 0.000 0.219 88 S C 0.409 175.004 174.600 -0.009 0.000 0.985 88 S CA -0.095 58.101 58.200 -0.006 0.000 0.914 88 S CB 0.166 63.365 63.200 -0.002 0.000 0.776 88 S HN 0.727 nan 8.310 nan 0.000 0.526 89 Q N 0.921 120.717 119.800 -0.007 0.000 2.295 89 Q HA 0.419 4.759 4.340 -0.000 0.000 0.268 89 Q C -3.183 172.810 176.000 -0.012 0.000 1.010 89 Q CA -1.991 53.806 55.803 -0.010 0.000 0.856 89 Q CB 1.656 30.389 28.738 -0.007 0.000 1.349 89 Q HN 0.036 nan 8.270 nan 0.000 0.412 90 P HA -0.088 nan 4.420 nan 0.000 0.259 90 P C -1.250 176.038 177.300 -0.021 0.000 1.163 90 P CA 0.448 63.532 63.100 -0.026 0.000 0.760 90 P CB 0.354 32.035 31.700 -0.032 0.000 0.762 91 K N 4.081 124.467 120.400 -0.024 0.000 2.276 91 K HA 0.313 4.633 4.320 -0.000 0.000 0.285 91 K C -0.465 176.123 176.600 -0.020 0.000 1.062 91 K CA -0.389 55.888 56.287 -0.017 0.000 0.918 91 K CB 0.202 32.693 32.500 -0.016 0.000 1.055 91 K HN 0.430 nan 8.250 nan 0.000 0.477 92 I N 4.874 125.439 120.570 -0.008 0.000 2.354 92 I HA 0.191 4.361 4.170 -0.000 0.000 0.286 92 I C -0.659 175.468 176.117 0.017 0.000 1.007 92 I CA -1.040 60.260 61.300 -0.002 0.000 1.167 92 I CB 1.792 39.791 38.000 -0.001 0.000 1.320 92 I HN 0.190 nan 8.210 nan 0.000 0.458 93 V N 7.104 127.035 119.914 0.029 0.000 2.357 93 V HA 0.287 4.407 4.120 -0.000 0.000 0.284 93 V C 0.323 176.473 176.094 0.092 0.000 1.018 93 V CA -0.807 61.527 62.300 0.056 0.000 0.841 93 V CB 1.589 33.449 31.823 0.061 0.000 0.991 93 V HN 0.642 nan 8.190 nan 0.000 0.437 94 K N 3.076 123.535 120.400 0.099 0.000 2.258 94 K HA 0.188 4.508 4.320 -0.000 0.000 0.264 94 K C -0.587 176.142 176.600 0.215 0.000 1.007 94 K CA -0.348 56.026 56.287 0.145 0.000 0.941 94 K CB 1.130 33.693 32.500 0.106 0.000 0.966 94 K HN 0.672 nan 8.250 nan 0.000 0.480 95 W N 2.479 123.829 121.300 0.083 0.000 2.376 95 W HA 0.193 4.853 4.660 -0.000 0.000 0.322 95 W C -0.815 175.768 176.519 0.106 0.000 1.160 95 W CA -0.097 57.305 57.345 0.096 0.000 1.218 95 W CB 0.901 30.418 29.460 0.094 0.000 1.205 95 W HN 0.397 nan 8.180 nan 0.000 0.559 96 D N 4.389 124.366 120.400 -0.705 0.000 2.763 96 D HA 0.133 4.773 4.640 -0.000 0.000 0.235 96 D C 0.947 176.719 176.300 -0.879 0.000 1.334 96 D CA -0.543 52.996 54.000 -0.768 0.000 0.950 96 D CB 1.450 42.073 40.800 -0.295 0.000 1.433 96 D HN 0.655 nan 8.370 nan 0.000 0.580 97 R N 2.195 122.092 120.500 -1.005 0.000 2.316 97 R HA -0.016 4.324 4.340 -0.000 0.000 0.202 97 R C -0.290 175.911 176.300 -0.164 0.000 1.029 97 R CA 0.678 56.530 56.100 -0.414 0.000 1.018 97 R CB 0.126 30.294 30.300 -0.220 0.000 0.888 97 R HN 0.134 nan 8.270 nan 0.000 0.471 98 D N 0.802 121.088 120.400 -0.190 0.000 2.317 98 D HA 0.060 4.700 4.640 -0.000 0.000 0.211 98 D C 0.817 177.077 176.300 -0.066 0.000 0.966 98 D CA 1.031 54.973 54.000 -0.097 0.000 0.876 98 D CB 0.166 40.910 40.800 -0.092 0.000 0.927 98 D HN 0.333 nan 8.370 nan 0.000 0.519 99 M N 0.000 119.553 119.600 -0.079 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 99 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411