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 1py4_1_D DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF YPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDR 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 0.000 176.129 176.117 0.020 0.000 1.063 1 I CA 0.000 61.281 61.300 -0.031 0.000 1.566 1 I CB 0.000 37.904 38.000 -0.160 0.000 1.214 2 Q N 3.424 123.244 119.800 0.033 0.000 2.685 2 Q HA 0.718 5.056 4.340 -0.003 0.000 0.301 2 Q C -1.568 174.538 176.000 0.177 0.000 0.924 2 Q CA -1.166 54.748 55.803 0.185 0.000 0.755 2 Q CB 3.294 32.162 28.738 0.215 0.000 1.470 2 Q HN 0.662 nan 8.270 nan 0.000 0.434 3 R N 0.348 121.033 120.500 0.309 0.000 2.633 3 R HA 0.356 4.695 4.340 -0.003 0.000 0.255 3 R C -1.336 175.138 176.300 0.291 0.000 1.106 3 R CA -0.503 55.748 56.100 0.252 0.000 0.959 3 R CB 2.131 32.555 30.300 0.207 0.000 1.259 3 R HN 0.784 nan 8.270 nan 0.000 0.453 4 T N 0.640 115.314 114.554 0.200 0.000 2.907 4 T HA 0.549 4.897 4.350 -0.003 0.000 0.284 4 T C -2.202 172.540 174.700 0.069 0.000 1.004 4 T CA -1.728 60.454 62.100 0.137 0.000 1.063 4 T CB 1.446 70.398 68.868 0.140 0.000 0.992 4 T HN 0.149 nan 8.240 nan 0.000 0.483 5 P HA 0.280 nan 4.420 nan 0.000 0.280 5 P C -0.796 176.525 177.300 0.036 0.000 1.278 5 P CA -0.443 62.643 63.100 -0.023 0.000 0.787 5 P CB 0.317 31.883 31.700 -0.223 0.000 1.163 6 K N 0.338 120.768 120.400 0.049 0.000 2.920 6 K HA 0.283 4.602 4.320 -0.003 0.000 0.175 6 K C -1.075 175.558 176.600 0.055 0.000 1.099 6 K CA -0.298 56.019 56.287 0.049 0.000 0.939 6 K CB 0.060 32.590 32.500 0.049 0.000 1.148 6 K HN 0.130 nan 8.250 nan 0.000 0.613 7 I N 2.586 123.182 120.570 0.044 0.000 2.742 7 I HA -0.026 4.142 4.170 -0.003 0.000 0.287 7 I C 0.423 176.599 176.117 0.098 0.000 1.186 7 I CA 0.214 61.555 61.300 0.069 0.000 1.417 7 I CB 0.181 38.213 38.000 0.054 0.000 1.377 7 I HN 0.563 nan 8.210 nan 0.000 0.556 8 Q N 3.942 123.831 119.800 0.147 0.000 3.230 8 Q HA 0.349 4.687 4.340 -0.003 0.000 0.303 8 Q C -0.478 175.637 176.000 0.191 0.000 0.884 8 Q CA -0.327 55.554 55.803 0.129 0.000 0.859 8 Q CB 1.730 30.520 28.738 0.086 0.000 1.432 8 Q HN 0.709 nan 8.270 nan 0.000 0.403 9 V N 1.687 121.736 119.914 0.225 0.000 3.332 9 V HA 0.162 4.281 4.120 -0.003 0.000 0.305 9 V C -0.043 176.306 176.094 0.424 0.000 1.114 9 V CA 0.731 63.222 62.300 0.320 0.000 1.194 9 V CB 0.062 32.034 31.823 0.248 0.000 1.027 9 V HN 0.698 nan 8.190 nan 0.000 0.492 10 Y N -0.332 120.052 120.300 0.140 0.000 2.817 10 Y HA 0.544 5.092 4.550 -0.003 0.000 0.383 10 Y C -0.876 175.121 175.900 0.162 0.000 1.437 10 Y CA -0.540 57.645 58.100 0.141 0.000 1.095 10 Y CB 1.160 39.668 38.460 0.079 0.000 3.434 10 Y HN 0.475 nan 8.280 nan 0.000 0.308 11 S N 0.905 116.346 115.700 -0.431 0.000 2.354 11 S HA 0.348 4.816 4.470 -0.003 0.000 0.306 11 S C -1.001 173.505 174.600 -0.158 0.000 0.900 11 S CA -0.900 57.018 58.200 -0.469 0.000 0.921 11 S CB 0.439 63.608 63.200 -0.052 0.000 1.209 11 S HN 0.846 nan 8.310 nan 0.000 0.433 12 R N 1.724 122.124 120.500 -0.167 0.000 3.264 12 R HA 0.053 4.392 4.340 -0.003 0.000 0.283 12 R C -0.016 176.420 176.300 0.226 0.000 1.014 12 R CA 0.473 56.672 56.100 0.163 0.000 1.177 12 R CB -0.133 30.293 30.300 0.209 0.000 1.151 12 R HN 0.759 nan 8.270 nan 0.000 0.517 13 H N -0.431 118.684 119.070 0.074 0.000 1.828 13 H HA -0.123 4.431 4.556 -0.003 0.000 0.285 13 H C -1.996 173.360 175.328 0.046 0.000 0.715 13 H CA -0.746 55.331 56.048 0.048 0.000 0.995 13 H CB -0.996 28.780 29.762 0.024 0.000 1.398 13 H HN 0.365 nan 8.280 nan 0.000 0.235 14 P HA -0.105 nan 4.420 nan 0.000 0.252 14 P C 0.002 177.378 177.300 0.128 0.000 1.136 14 P CA 1.217 64.389 63.100 0.120 0.000 0.778 14 P CB -0.097 31.647 31.700 0.074 0.000 0.722 15 A N 4.160 127.092 122.820 0.187 0.000 1.690 15 A HA -0.241 4.077 4.320 -0.003 0.000 0.343 15 A C 1.029 178.669 177.584 0.093 0.000 0.798 15 A CA 0.649 52.822 52.037 0.226 0.000 1.556 15 A CB -0.927 18.243 19.000 0.283 0.000 0.630 15 A HN 0.659 nan 8.150 nan 0.000 0.184 16 E N 2.547 122.764 120.200 0.028 0.000 3.460 16 E HA -0.054 4.294 4.350 -0.003 0.000 0.298 16 E C 0.266 176.828 176.600 -0.064 0.000 1.314 16 E CA 0.261 56.635 56.400 -0.044 0.000 1.393 16 E CB -0.956 28.664 29.700 -0.133 0.000 1.127 16 E HN 0.764 nan 8.360 nan 0.000 0.461 17 N N 0.867 119.555 118.700 -0.019 0.000 2.223 17 N HA -0.077 4.661 4.740 -0.003 0.000 0.271 17 N C 1.184 176.667 175.510 -0.046 0.000 1.315 17 N CA 0.957 53.992 53.050 -0.025 0.000 0.835 17 N CB 0.403 38.893 38.487 0.005 0.000 1.066 17 N HN 0.526 nan 8.380 nan 0.000 0.486 18 G N 1.510 110.271 108.800 -0.065 0.000 2.451 18 G HA2 -0.414 3.544 3.960 -0.003 0.000 0.253 18 G HA3 -0.414 3.544 3.960 -0.003 0.000 0.253 18 G C 0.260 175.114 174.900 -0.077 0.000 1.033 18 G CA 1.318 46.380 45.100 -0.064 0.000 0.633 18 G HN 0.698 nan 8.290 nan 0.000 0.537 19 K N 0.051 120.401 120.400 -0.083 0.000 2.177 19 K HA 0.735 5.054 4.320 -0.003 0.000 0.238 19 K C -0.355 176.159 176.600 -0.144 0.000 1.015 19 K CA -0.110 56.121 56.287 -0.094 0.000 0.922 19 K CB 1.589 34.047 32.500 -0.071 0.000 1.127 19 K HN 0.186 nan 8.250 nan 0.000 0.469 20 S N 0.017 115.618 115.700 -0.165 0.000 2.525 20 S HA 0.387 4.855 4.470 -0.003 0.000 0.290 20 S C -0.743 173.630 174.600 -0.378 0.000 1.152 20 S CA -0.722 57.339 58.200 -0.232 0.000 1.072 20 S CB 0.261 63.349 63.200 -0.187 0.000 1.027 20 S HN 0.889 nan 8.310 nan 0.000 0.500 21 N N 1.809 120.203 118.700 -0.509 0.000 3.682 21 N HA 0.445 5.183 4.740 -0.003 0.000 0.323 21 N C -1.731 173.076 175.510 -1.171 0.000 1.402 21 N CA -0.424 52.019 53.050 -1.011 0.000 0.619 21 N CB 0.299 38.451 38.487 -0.559 0.000 3.366 21 N HN 0.486 nan 8.380 nan 0.000 0.520 22 F N 0.225 120.101 119.950 -0.124 0.000 2.588 22 F HA 0.489 5.014 4.527 -0.003 0.000 0.314 22 F C -0.756 174.896 175.800 -0.245 0.000 1.134 22 F CA -0.909 56.977 58.000 -0.190 0.000 0.961 22 F CB 1.829 40.662 39.000 -0.278 0.000 1.239 22 F HN 0.362 nan 8.300 nan 0.000 0.448 23 L N 4.469 125.563 121.223 -0.215 0.000 2.321 23 L HA 0.595 4.933 4.340 -0.003 0.000 0.272 23 L C -1.120 175.591 176.870 -0.265 0.000 1.050 23 L CA -0.276 54.231 54.840 -0.554 0.000 0.893 23 L CB -0.184 40.983 42.059 -1.487 0.000 1.272 23 L HN 0.598 nan 8.230 nan 0.000 0.435 24 N N 3.153 121.740 118.700 -0.188 0.000 2.487 24 N HA 0.422 5.160 4.740 -0.003 0.000 0.292 24 N C -0.672 174.982 175.510 0.241 0.000 1.108 24 N CA -0.573 52.535 53.050 0.097 0.000 0.956 24 N CB 1.367 39.981 38.487 0.212 0.000 1.176 24 N HN 0.433 nan 8.380 nan 0.000 0.484 25 c N 1.020 119.813 118.600 0.321 0.000 2.335 25 c HA 0.480 5.048 4.570 -0.003 0.000 0.363 25 c C -0.947 173.436 174.090 0.488 0.000 1.198 25 c CA -0.278 56.268 56.329 0.362 0.000 2.279 25 c CB -0.188 42.484 42.510 0.269 0.000 2.334 25 c HN 0.756 nan 8.230 nan 0.000 0.559 26 Y N 2.467 122.888 120.300 0.203 0.000 2.541 26 Y HA 0.408 4.956 4.550 -0.003 0.000 0.350 26 Y C -0.264 175.715 175.900 0.132 0.000 1.075 26 Y CA -0.507 57.678 58.100 0.142 0.000 1.302 26 Y CB 0.748 39.224 38.460 0.027 0.000 1.094 26 Y HN 0.455 nan 8.280 nan 0.000 0.579 27 V N 3.124 123.030 119.914 -0.013 0.000 2.488 27 V HA 0.600 4.718 4.120 -0.003 0.000 0.277 27 V C 0.298 176.420 176.094 0.047 0.000 1.046 27 V CA -0.041 62.248 62.300 -0.018 0.000 0.986 27 V CB 0.862 32.616 31.823 -0.115 0.000 0.989 27 V HN 0.667 nan 8.190 nan 0.000 0.475 28 S N 2.944 118.742 115.700 0.163 0.000 2.685 28 S HA 0.743 5.212 4.470 -0.003 0.000 0.282 28 S C 0.753 175.543 174.600 0.316 0.000 1.159 28 S CA 0.459 58.775 58.200 0.194 0.000 0.833 28 S CB 1.641 64.823 63.200 -0.031 0.000 1.151 28 S HN 2.300 nan 8.310 nan 0.000 0.485 29 G N 0.586 109.508 108.800 0.203 0.000 2.168 29 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.263 29 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.263 29 G C -0.079 174.969 174.900 0.246 0.000 0.977 29 G CA 0.931 46.146 45.100 0.192 0.000 0.659 29 G HN 1.606 nan 8.290 nan 0.000 0.533 30 F N -1.067 118.979 119.950 0.160 0.000 2.458 30 F HA 0.848 5.374 4.527 -0.003 0.000 0.330 30 F C -0.370 175.673 175.800 0.405 0.000 1.082 30 F CA -2.586 55.497 58.000 0.139 0.000 0.995 30 F CB 1.304 40.222 39.000 -0.136 0.000 1.170 30 F HN 0.124 nan 8.300 nan 0.000 0.478 31 Y N 3.569 124.126 120.300 0.427 0.000 2.442 31 Y HA 0.481 5.031 4.550 -0.001 0.000 0.330 31 Y C -2.875 173.318 175.900 0.490 0.000 1.100 31 Y CA -2.178 56.201 58.100 0.465 0.000 1.034 31 Y CB 2.580 41.260 38.460 0.366 0.000 1.285 31 Y HN 0.474 nan 8.280 nan 0.000 0.440 32 P HA 0.227 nan 4.420 nan 0.000 0.338 32 P C 0.030 177.330 177.300 -0.000 0.000 1.308 32 P CA 0.062 63.119 63.100 -0.073 0.000 0.753 32 P CB 0.809 32.452 31.700 -0.095 0.000 1.579 33 S N -3.012 112.416 115.700 -0.453 0.000 2.503 33 S HA 0.049 4.517 4.470 -0.003 0.000 0.217 33 S C 0.681 175.240 174.600 -0.068 0.000 0.999 33 S CA 0.205 58.045 58.200 -0.599 0.000 0.914 33 S CB -0.847 61.440 63.200 -1.521 0.000 0.782 33 S HN 0.279 nan 8.310 nan 0.000 0.520 34 D N 1.680 122.049 120.400 -0.052 0.000 2.434 34 D HA 0.278 4.916 4.640 -0.003 0.000 0.252 34 D C -0.650 175.712 176.300 0.102 0.000 1.185 34 D CA 0.470 54.469 54.000 -0.001 0.000 0.886 34 D CB 0.195 40.968 40.800 -0.044 0.000 1.148 34 D HN 0.375 nan 8.370 nan 0.000 0.483 35 I N 2.770 123.383 120.570 0.071 0.000 2.775 35 I HA 0.149 4.317 4.170 -0.003 0.000 0.295 35 I C -0.938 175.191 176.117 0.020 0.000 1.287 35 I CA -0.712 60.609 61.300 0.035 0.000 1.029 35 I CB 2.275 40.182 38.000 -0.155 0.000 1.282 35 I HN 0.245 nan 8.210 nan 0.000 0.426 36 E N 4.193 124.381 120.200 -0.019 0.000 2.158 36 E HA 0.650 4.998 4.350 -0.003 0.000 0.271 36 E C -1.451 175.066 176.600 -0.139 0.000 0.911 36 E CA -0.370 55.995 56.400 -0.058 0.000 0.767 36 E CB 2.304 31.972 29.700 -0.053 0.000 1.120 36 E HN 0.248 nan 8.360 nan 0.000 0.405 37 V N 3.475 123.206 119.914 -0.305 0.000 3.040 37 V HA 0.509 4.627 4.120 -0.003 0.000 0.312 37 V C -0.912 174.831 176.094 -0.584 0.000 1.115 37 V CA -0.761 61.249 62.300 -0.483 0.000 0.998 37 V CB 2.456 33.823 31.823 -0.760 0.000 1.042 37 V HN 0.699 nan 8.190 nan 0.000 0.433 38 D N 1.768 121.941 120.400 -0.379 0.000 2.753 38 D HA 0.515 5.153 4.640 -0.003 0.000 0.224 38 D C -1.163 175.052 176.300 -0.141 0.000 1.213 38 D CA -0.330 53.513 54.000 -0.260 0.000 0.833 38 D CB 2.811 43.518 40.800 -0.155 0.000 1.607 38 D HN 0.225 nan 8.370 nan 0.000 0.463 39 L N 1.096 122.262 121.223 -0.094 0.000 2.365 39 L HA 0.659 4.998 4.340 -0.003 0.000 0.267 39 L C -0.479 176.378 176.870 -0.022 0.000 1.033 39 L CA -0.780 54.034 54.840 -0.044 0.000 0.802 39 L CB 1.243 43.290 42.059 -0.020 0.000 1.267 39 L HN 0.213 nan 8.230 nan 0.000 0.457 40 L N 0.667 121.884 121.223 -0.010 0.000 2.506 40 L HA 0.330 4.668 4.340 -0.003 0.000 0.257 40 L C -0.368 176.627 176.870 0.209 0.000 0.964 40 L CA -0.576 54.311 54.840 0.078 0.000 0.836 40 L CB 2.331 44.449 42.059 0.098 0.000 1.384 40 L HN 0.592 nan 8.230 nan 0.000 0.410 41 K N 0.653 121.237 120.400 0.306 0.000 2.564 41 K HA 0.368 4.686 4.320 -0.003 0.000 0.205 41 K C -0.235 176.641 176.600 0.460 0.000 1.053 41 K CA -0.291 56.341 56.287 0.574 0.000 1.072 41 K CB 0.698 33.368 32.500 0.283 0.000 0.822 41 K HN 0.584 nan 8.250 nan 0.000 0.497 42 N N 0.513 119.268 118.700 0.092 0.000 6.542 42 N HA -0.078 4.660 4.740 -0.003 0.000 0.227 42 N C 0.044 175.518 175.510 -0.060 0.000 0.932 42 N CA 0.679 53.616 53.050 -0.188 0.000 1.189 42 N CB -0.380 38.013 38.487 -0.157 0.000 1.545 42 N HN 0.501 nan 8.380 nan 0.000 1.007 43 G N 1.938 110.709 108.800 -0.048 0.000 2.420 43 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.305 43 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.305 43 G C 0.073 174.971 174.900 -0.004 0.000 0.971 43 G CA 1.643 46.733 45.100 -0.017 0.000 0.843 43 G HN 0.787 nan 8.290 nan 0.000 0.512 44 E N -1.163 119.044 120.200 0.011 0.000 2.272 44 E HA 0.581 4.929 4.350 -0.003 0.000 0.269 44 E C 0.281 176.891 176.600 0.017 0.000 0.877 44 E CA -1.363 55.045 56.400 0.013 0.000 0.755 44 E CB 0.715 30.426 29.700 0.018 0.000 1.192 44 E HN 0.318 nan 8.360 nan 0.000 0.422 45 R N 5.096 125.598 120.500 0.003 0.000 2.413 45 R HA 0.157 4.495 4.340 -0.003 0.000 0.333 45 R C -0.474 175.825 176.300 -0.002 0.000 1.074 45 R CA -0.246 55.850 56.100 -0.007 0.000 0.982 45 R CB -0.617 29.673 30.300 -0.018 0.000 0.981 45 R HN 0.422 nan 8.270 nan 0.000 0.452 46 I N 2.657 123.230 120.570 0.004 0.000 3.576 46 I HA -0.069 4.099 4.170 -0.003 0.000 0.231 46 I C 1.539 177.655 176.117 -0.001 0.000 1.331 46 I CA 0.291 61.598 61.300 0.011 0.000 1.063 46 I CB 0.091 38.102 38.000 0.018 0.000 1.517 46 I HN 0.866 nan 8.210 nan 0.000 0.817 47 E N -0.132 120.072 120.200 0.007 0.000 3.001 47 E HA 0.041 4.389 4.350 -0.003 0.000 0.211 47 E C 1.402 178.011 176.600 0.015 0.000 1.026 47 E CA -0.370 56.032 56.400 0.003 0.000 1.614 47 E CB -0.296 29.406 29.700 0.003 0.000 1.672 47 E HN 0.267 nan 8.360 nan 0.000 0.869 48 K N 1.691 122.106 120.400 0.024 0.000 2.163 48 K HA -0.073 4.246 4.320 -0.003 0.000 0.210 48 K C 1.352 177.990 176.600 0.062 0.000 1.048 48 K CA 0.826 57.134 56.287 0.036 0.000 0.928 48 K CB -0.752 31.768 32.500 0.034 0.000 0.716 48 K HN 0.144 nan 8.250 nan 0.000 0.459 49 V N 1.844 121.801 119.914 0.072 0.000 2.999 49 V HA -0.087 4.032 4.120 -0.003 0.000 0.307 49 V C 0.468 176.667 176.094 0.174 0.000 1.084 49 V CA 0.155 62.543 62.300 0.148 0.000 1.155 49 V CB 0.612 32.508 31.823 0.121 0.000 0.975 49 V HN 0.348 nan 8.190 nan 0.000 0.490 50 E N 4.716 125.120 120.200 0.340 0.000 2.412 50 E HA 0.640 4.988 4.350 -0.003 0.000 0.255 50 E C -1.292 175.256 176.600 -0.087 0.000 0.933 50 E CA -0.855 55.652 56.400 0.179 0.000 0.823 50 E CB 1.832 31.824 29.700 0.486 0.000 1.352 50 E HN 0.955 nan 8.360 nan 0.000 0.406 51 H N -2.130 116.755 119.070 -0.308 0.000 3.012 51 H HA 0.428 4.983 4.556 -0.003 0.000 0.367 51 H C -0.712 174.327 175.328 -0.482 0.000 1.211 51 H CA -1.250 54.449 56.048 -0.582 0.000 1.139 51 H CB 1.403 30.638 29.762 -0.878 0.000 1.838 51 H HN 0.572 nan 8.280 nan 0.000 0.550 52 S N 1.509 116.998 115.700 -0.352 0.000 2.572 52 S HA -0.063 4.405 4.470 -0.003 0.000 0.267 52 S C 0.078 174.438 174.600 -0.399 0.000 1.361 52 S CA -0.396 57.643 58.200 -0.269 0.000 1.009 52 S CB 0.455 63.551 63.200 -0.174 0.000 0.888 52 S HN 0.612 nan 8.310 nan 0.000 0.553 53 D N 0.185 120.414 120.400 -0.286 0.000 2.364 53 D HA 0.183 4.821 4.640 -0.003 0.000 0.236 53 D C 0.131 176.244 176.300 -0.311 0.000 1.221 53 D CA -0.155 53.665 54.000 -0.300 0.000 0.891 53 D CB 0.111 40.808 40.800 -0.171 0.000 1.190 53 D HN 0.518 nan 8.370 nan 0.000 0.449 54 L N 0.344 121.402 121.223 -0.274 0.000 2.399 54 L HA 0.368 4.706 4.340 -0.003 0.000 0.266 54 L C -0.314 176.430 176.870 -0.209 0.000 1.114 54 L CA 0.432 55.140 54.840 -0.220 0.000 0.804 54 L CB 1.156 43.136 42.059 -0.132 0.000 1.146 54 L HN 0.193 nan 8.230 nan 0.000 0.451 55 S N 2.815 118.312 115.700 -0.339 0.000 2.588 55 S HA 0.622 5.090 4.470 -0.003 0.000 0.275 55 S C -1.590 172.791 174.600 -0.365 0.000 1.130 55 S CA -0.405 57.537 58.200 -0.430 0.000 0.855 55 S CB 1.441 64.175 63.200 -0.776 0.000 1.116 55 S HN 0.501 nan 8.310 nan 0.000 0.472 56 F N 1.178 120.908 119.950 -0.366 0.000 2.547 56 F HA 0.676 5.200 4.527 -0.005 0.000 0.316 56 F C -0.389 175.340 175.800 -0.118 0.000 1.121 56 F CA -0.112 57.629 58.000 -0.432 0.000 0.911 56 F CB 1.747 40.345 39.000 -0.669 0.000 1.179 56 F HN 0.484 nan 8.300 nan 0.000 0.443 57 S N 4.664 120.000 115.700 -0.608 0.000 2.500 57 S HA 0.234 4.702 4.470 -0.003 0.000 0.301 57 S C 0.687 174.803 174.600 -0.806 0.000 1.092 57 S CA -0.840 57.087 58.200 -0.454 0.000 1.030 57 S CB 1.651 64.736 63.200 -0.192 0.000 1.031 57 S HN 0.843 nan 8.310 nan 0.000 0.483 58 K N 2.393 122.512 120.400 -0.469 0.000 2.218 58 K HA -0.168 4.150 4.320 -0.003 0.000 0.205 58 K C 0.132 176.470 176.600 -0.436 0.000 1.046 58 K CA 1.939 58.011 56.287 -0.359 0.000 0.933 58 K CB -0.053 32.341 32.500 -0.176 0.000 0.728 58 K HN 0.515 nan 8.250 nan 0.000 0.454 59 D N -0.479 119.563 120.400 -0.596 0.000 2.338 59 D HA -0.009 4.629 4.640 -0.003 0.000 0.224 59 D C 1.380 177.252 176.300 -0.713 0.000 0.967 59 D CA 0.802 54.314 54.000 -0.814 0.000 0.896 59 D CB -0.142 39.893 40.800 -1.275 0.000 1.028 59 D HN 0.445 nan 8.370 nan 0.000 0.493 60 W N 1.317 122.465 121.300 -0.253 0.000 3.211 60 W HA 0.206 4.865 4.660 -0.001 0.000 0.292 60 W C 0.652 177.026 176.519 -0.243 0.000 1.268 60 W CA -0.355 56.857 57.345 -0.222 0.000 1.702 60 W CB 0.436 29.741 29.460 -0.258 0.000 1.092 60 W HN -0.245 nan 8.180 nan 0.000 0.643 61 S N -0.672 114.853 115.700 -0.291 0.000 3.740 61 S HA -0.237 4.231 4.470 -0.003 0.000 0.637 61 S C -0.330 174.025 174.600 -0.409 0.000 2.126 61 S CA -0.348 57.567 58.200 -0.475 0.000 2.309 61 S CB -1.024 62.151 63.200 -0.040 0.000 0.330 61 S HN 0.100 nan 8.310 nan 0.000 1.786 62 F N 1.872 121.666 119.950 -0.260 0.000 2.545 62 F HA 0.447 4.972 4.527 -0.003 0.000 0.348 62 F C 0.574 176.055 175.800 -0.532 0.000 1.163 62 F CA 1.258 58.964 58.000 -0.490 0.000 1.331 62 F CB 0.355 38.769 39.000 -0.978 0.000 1.138 62 F HN 0.595 nan 8.300 nan 0.000 0.602 63 Y N 1.724 121.921 120.300 -0.172 0.000 2.294 63 Y HA 0.546 5.094 4.550 -0.004 0.000 0.316 63 Y C -2.056 173.828 175.900 -0.027 0.000 1.265 63 Y CA -1.950 56.141 58.100 -0.015 0.000 1.149 63 Y CB -0.053 38.325 38.460 -0.138 0.000 1.293 63 Y HN 0.565 nan 8.280 nan 0.000 0.416 64 L N 2.936 124.178 121.223 0.032 0.000 2.309 64 L HA 0.834 5.172 4.340 -0.003 0.000 0.261 64 L C -1.461 175.322 176.870 -0.145 0.000 1.021 64 L CA -1.474 53.283 54.840 -0.139 0.000 0.823 64 L CB 2.662 44.562 42.059 -0.265 0.000 1.366 64 L HN 0.877 nan 8.230 nan 0.000 0.423 65 L N 1.708 122.886 121.223 -0.076 0.000 2.272 65 L HA 0.491 4.829 4.340 -0.003 0.000 0.289 65 L C -1.407 175.403 176.870 -0.099 0.000 1.032 65 L CA -0.306 54.586 54.840 0.087 0.000 0.810 65 L CB 0.900 43.124 42.059 0.275 0.000 1.205 65 L HN 0.544 nan 8.230 nan 0.000 0.422 66 Y N 5.702 126.044 120.300 0.070 0.000 2.326 66 Y HA 0.398 4.946 4.550 -0.003 0.000 0.337 66 Y C -0.219 175.739 175.900 0.097 0.000 1.023 66 Y CA -0.276 57.833 58.100 0.014 0.000 1.143 66 Y CB 0.952 39.436 38.460 0.039 0.000 1.183 66 Y HN 0.513 nan 8.280 nan 0.000 0.485 67 Y N -0.067 120.349 120.300 0.195 0.000 2.605 67 Y HA 0.893 5.441 4.550 -0.003 0.000 0.343 67 Y C -0.707 175.226 175.900 0.055 0.000 1.036 67 Y CA -1.118 57.035 58.100 0.089 0.000 1.065 67 Y CB 2.448 40.937 38.460 0.049 0.000 1.288 67 Y HN 0.494 nan 8.280 nan 0.000 0.481 68 T N 0.081 114.751 114.554 0.193 0.000 2.754 68 T HA 0.230 4.579 4.350 -0.003 0.000 0.296 68 T C -1.637 173.078 174.700 0.023 0.000 1.205 68 T CA -0.628 61.510 62.100 0.062 0.000 1.009 68 T CB 1.771 70.654 68.868 0.025 0.000 1.368 68 T HN 0.665 nan 8.240 nan 0.000 0.509 69 E N 1.804 122.026 120.200 0.036 0.000 2.105 69 E HA 0.544 4.892 4.350 -0.003 0.000 0.285 69 E C -1.023 175.626 176.600 0.081 0.000 1.055 69 E CA -0.089 56.336 56.400 0.041 0.000 0.843 69 E CB -0.210 29.501 29.700 0.019 0.000 1.067 69 E HN 0.549 nan 8.360 nan 0.000 0.398 70 F N 1.304 121.121 119.950 -0.222 0.000 2.689 70 F HA 0.230 4.755 4.527 -0.003 0.000 0.314 70 F C -1.072 174.513 175.800 -0.358 0.000 1.068 70 F CA -0.506 57.311 58.000 -0.306 0.000 1.023 70 F CB 0.483 39.245 39.000 -0.397 0.000 1.264 70 F HN 0.233 nan 8.300 nan 0.000 0.474 71 T N 3.074 117.212 114.554 -0.692 0.000 2.797 71 T HA 0.604 4.952 4.350 -0.003 0.000 0.267 71 T C -2.748 171.364 174.700 -0.980 0.000 0.986 71 T CA -1.748 60.032 62.100 -0.532 0.000 0.999 71 T CB 1.177 69.848 68.868 -0.328 0.000 1.508 71 T HN 0.366 nan 8.240 nan 0.000 0.595 72 P HA 0.178 nan 4.420 nan 0.000 0.276 72 P C -0.166 177.032 177.300 -0.169 0.000 1.286 72 P CA 0.283 63.353 63.100 -0.050 0.000 0.883 72 P CB 0.156 31.871 31.700 0.025 0.000 1.125 73 T N -2.258 112.479 114.554 0.305 0.000 2.718 73 T HA 0.324 4.672 4.350 -0.003 0.000 0.306 73 T C -0.430 174.497 174.700 0.378 0.000 1.485 73 T CA -0.394 61.949 62.100 0.406 0.000 0.997 73 T CB 1.214 70.673 68.868 0.984 0.000 1.504 73 T HN 0.539 nan 8.240 nan 0.000 0.497 74 E N -0.362 120.014 120.200 0.293 0.000 2.067 74 E HA 0.189 4.538 4.350 -0.003 0.000 0.219 74 E C 0.502 177.175 176.600 0.123 0.000 1.054 74 E CA 0.092 56.595 56.400 0.173 0.000 1.472 74 E CB 0.320 30.080 29.700 0.099 0.000 3.768 74 E HN 0.359 nan 8.360 nan 0.000 1.006 75 K N 1.101 121.563 120.400 0.102 0.000 2.438 75 K HA 0.150 4.468 4.320 -0.003 0.000 0.205 75 K C -1.334 175.277 176.600 0.019 0.000 1.033 75 K CA 0.190 56.506 56.287 0.050 0.000 1.089 75 K CB 0.612 33.130 32.500 0.030 0.000 0.857 75 K HN -0.020 nan 8.250 nan 0.000 0.522 76 D N -0.097 120.315 120.400 0.019 0.000 2.732 76 D HA 0.211 4.849 4.640 -0.003 0.000 0.229 76 D C -0.711 175.308 176.300 -0.468 0.000 1.152 76 D CA -0.741 53.148 54.000 -0.185 0.000 0.854 76 D CB 1.595 42.307 40.800 -0.146 0.000 1.590 76 D HN -0.080 nan 8.370 nan 0.000 0.468 77 E N 0.228 120.071 120.200 -0.596 0.000 2.267 77 E HA 0.533 4.881 4.350 -0.003 0.000 0.258 77 E C -0.897 175.111 176.600 -0.986 0.000 1.074 77 E CA -0.839 55.287 56.400 -0.457 0.000 0.915 77 E CB 1.453 31.076 29.700 -0.129 0.000 1.186 77 E HN 0.474 nan 8.360 nan 0.000 0.439 78 Y N -0.873 119.607 120.300 0.300 0.000 2.265 78 Y HA 0.405 4.953 4.550 -0.003 0.000 0.324 78 Y C -0.531 175.495 175.900 0.210 0.000 1.197 78 Y CA -0.886 57.303 58.100 0.148 0.000 1.318 78 Y CB 1.044 39.414 38.460 -0.149 0.000 1.223 78 Y HN 0.523 nan 8.280 nan 0.000 0.419 79 A N 0.873 123.822 122.820 0.215 0.000 2.384 79 A HA 0.802 5.120 4.320 -0.003 0.000 0.312 79 A C -0.859 176.786 177.584 0.101 0.000 1.113 79 A CA -0.742 51.393 52.037 0.163 0.000 0.779 79 A CB 1.260 20.330 19.000 0.116 0.000 1.307 79 A HN 0.762 nan 8.150 nan 0.000 0.436 80 c N 0.286 118.938 118.600 0.086 0.000 2.405 80 c HA 0.680 5.248 4.570 -0.003 0.000 0.365 80 c C 0.654 174.752 174.090 0.015 0.000 1.233 80 c CA -0.294 56.062 56.329 0.046 0.000 2.230 80 c CB 0.285 42.834 42.510 0.064 0.000 2.443 80 c HN 0.821 nan 8.230 nan 0.000 0.556 81 R N 3.239 123.724 120.500 -0.025 0.000 2.352 81 R HA 0.589 4.927 4.340 -0.003 0.000 0.304 81 R C -1.528 174.728 176.300 -0.073 0.000 1.104 81 R CA -0.193 55.884 56.100 -0.040 0.000 0.991 81 R CB 0.846 31.119 30.300 -0.044 0.000 1.140 81 R HN 0.618 nan 8.270 nan 0.000 0.540 82 V N 3.777 123.660 119.914 -0.053 0.000 2.483 82 V HA 0.368 4.486 4.120 -0.003 0.000 0.295 82 V C -0.581 175.489 176.094 -0.039 0.000 1.035 82 V CA -0.789 61.469 62.300 -0.070 0.000 0.896 82 V CB 1.929 33.709 31.823 -0.071 0.000 0.986 82 V HN 0.678 nan 8.190 nan 0.000 0.447 83 N N 2.459 121.139 118.700 -0.034 0.000 2.461 83 N HA 0.577 5.315 4.740 -0.003 0.000 0.284 83 N C -1.370 174.172 175.510 0.054 0.000 1.049 83 N CA -0.490 52.563 53.050 0.004 0.000 0.889 83 N CB 1.119 39.596 38.487 -0.016 0.000 1.365 83 N HN 0.864 nan 8.380 nan 0.000 0.499 84 H N 2.219 121.260 119.070 -0.048 0.000 3.026 84 H HA 0.252 4.805 4.556 -0.004 0.000 0.352 84 H C 0.660 175.991 175.328 0.005 0.000 1.090 84 H CA -0.798 55.229 56.048 -0.036 0.000 1.268 84 H CB 0.798 30.520 29.762 -0.066 0.000 1.816 84 H HN 0.172 nan 8.280 nan 0.000 0.518 85 V N 2.388 122.017 119.914 -0.476 0.000 2.240 85 V HA -0.428 3.690 4.120 -0.003 0.000 0.257 85 V C 2.240 178.280 176.094 -0.089 0.000 1.067 85 V CA 2.615 64.741 62.300 -0.291 0.000 1.067 85 V CB -1.573 30.046 31.823 -0.340 0.000 0.683 85 V HN 0.922 nan 8.190 nan 0.000 0.461 86 T N -0.491 114.078 114.554 0.024 0.000 2.882 86 T HA -0.125 4.223 4.350 -0.003 0.000 0.268 86 T C 0.585 175.393 174.700 0.180 0.000 1.104 86 T CA 1.047 63.292 62.100 0.243 0.000 1.118 86 T CB -0.360 68.792 68.868 0.473 0.000 0.831 86 T HN 0.099 nan 8.240 nan 0.000 0.529 87 L N 1.064 122.385 121.223 0.162 0.000 2.333 87 L HA 0.323 4.661 4.340 -0.003 0.000 0.280 87 L C 1.407 178.311 176.870 0.057 0.000 1.004 87 L CA -0.169 54.734 54.840 0.106 0.000 0.820 87 L CB 1.988 44.113 42.059 0.110 0.000 1.247 87 L HN 0.176 nan 8.230 nan 0.000 0.416 88 S N 2.232 117.958 115.700 0.043 0.000 2.425 88 S HA -0.028 4.440 4.470 -0.003 0.000 0.225 88 S C 0.663 175.276 174.600 0.021 0.000 1.024 88 S CA 0.158 58.374 58.200 0.027 0.000 0.951 88 S CB 0.099 63.313 63.200 0.025 0.000 0.796 88 S HN 0.571 nan 8.310 nan 0.000 0.498 89 Q N 1.991 121.806 119.800 0.025 0.000 2.381 89 Q HA 0.451 4.789 4.340 -0.003 0.000 0.263 89 Q C -2.861 173.150 176.000 0.019 0.000 1.030 89 Q CA -2.687 53.127 55.803 0.019 0.000 0.772 89 Q CB 1.386 30.136 28.738 0.019 0.000 1.232 89 Q HN -0.029 nan 8.270 nan 0.000 0.476 90 P HA -0.223 nan 4.420 nan 0.000 0.072 90 P C -0.688 176.616 177.300 0.006 0.000 0.796 90 P CA 0.614 63.717 63.100 0.005 0.000 0.956 90 P CB -0.295 31.403 31.700 -0.003 0.000 1.695 91 K N 0.838 121.246 120.400 0.014 0.000 2.539 91 K HA -0.121 4.198 4.320 -0.003 0.000 0.271 91 K C 0.599 177.208 176.600 0.015 0.000 1.004 91 K CA 0.848 57.145 56.287 0.018 0.000 1.117 91 K CB 0.127 32.640 32.500 0.021 0.000 0.815 91 K HN 0.116 nan 8.250 nan 0.000 0.481 92 I N 2.367 122.951 120.570 0.023 0.000 2.797 92 I HA 0.464 4.632 4.170 -0.003 0.000 0.307 92 I C 0.466 176.610 176.117 0.046 0.000 1.033 92 I CA -0.947 60.370 61.300 0.030 0.000 1.071 92 I CB 1.759 39.776 38.000 0.028 0.000 1.255 92 I HN 0.315 nan 8.210 nan 0.000 0.445 93 V N 1.803 121.756 119.914 0.065 0.000 3.156 93 V HA 0.609 4.727 4.120 -0.003 0.000 0.306 93 V C -0.931 175.242 176.094 0.130 0.000 1.468 93 V CA -1.047 61.306 62.300 0.088 0.000 1.047 93 V CB 2.796 34.671 31.823 0.087 0.000 1.078 93 V HN 0.681 nan 8.190 nan 0.000 0.468 94 K N -0.106 120.395 120.400 0.167 0.000 2.557 94 K HA 0.268 4.586 4.320 -0.003 0.000 0.257 94 K C -1.473 175.325 176.600 0.329 0.000 0.933 94 K CA -0.566 55.877 56.287 0.259 0.000 0.820 94 K CB 2.006 34.632 32.500 0.210 0.000 1.330 94 K HN 0.847 nan 8.250 nan 0.000 0.432 95 W N 5.836 127.219 121.300 0.138 0.000 3.043 95 W HA 0.146 4.804 4.660 -0.003 0.000 0.435 95 W C 0.148 176.770 176.519 0.170 0.000 0.851 95 W CA -0.262 57.161 57.345 0.129 0.000 2.031 95 W CB 0.054 29.546 29.460 0.053 0.000 0.919 95 W HN 0.747 nan 8.180 nan 0.000 0.796 96 D N 1.434 121.773 120.400 -0.102 0.000 2.049 96 D HA -0.052 4.586 4.640 -0.003 0.000 0.233 96 D C 1.160 177.189 176.300 -0.452 0.000 0.994 96 D CA 1.588 55.382 54.000 -0.344 0.000 0.925 96 D CB 0.237 40.979 40.800 -0.096 0.000 1.146 96 D HN 0.058 nan 8.370 nan 0.000 0.472 97 R N 0.000 120.368 120.500 -0.219 0.000 2.786 97 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 97 R CA 0.000 55.998 56.100 -0.170 0.000 0.921 97 R CB 0.000 30.186 30.300 -0.190 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535