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 1u4m_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYSSDTTPcc FAYIARPLPR AHIKEYFYTS GKcSNPAVVF VTRKNRQVcA DATA SEQUENCE NPEKKWVREY INSLEMS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.414 177.300 0.191 0.000 1.155 2 P CA 0.000 63.158 63.100 0.097 0.000 0.800 2 P CB 0.000 31.732 31.700 0.054 0.000 0.726 3 Y N -0.757 119.543 120.300 0.000 0.000 2.741 3 Y HA 0.439 4.992 4.550 0.005 0.000 0.339 3 Y C -0.205 175.694 175.900 -0.000 0.000 1.226 3 Y CA -0.415 57.685 58.100 0.000 0.000 1.072 3 Y CB 1.846 40.308 38.460 0.003 0.000 1.331 3 Y HN 0.548 nan 8.280 nan 0.000 0.453 4 S N 0.922 116.402 115.700 -0.366 0.000 2.552 4 S HA 0.120 4.592 4.470 0.004 0.000 0.289 4 S C 0.728 175.359 174.600 0.052 0.000 1.304 4 S CA 0.469 58.567 58.200 -0.169 0.000 1.063 4 S CB 0.160 63.197 63.200 -0.273 0.000 0.848 4 S HN 0.779 nan 8.310 nan 0.000 0.499 5 S N 2.407 118.125 115.700 0.030 0.000 2.605 5 S HA 0.215 4.687 4.470 0.004 0.000 0.217 5 S C -0.140 174.487 174.600 0.045 0.000 0.958 5 S CA -0.528 57.704 58.200 0.055 0.000 0.919 5 S CB -0.165 63.055 63.200 0.034 0.000 0.780 5 S HN 0.686 nan 8.310 nan 0.000 0.507 6 D N 3.128 123.547 120.400 0.032 0.000 2.294 6 D HA 0.388 5.031 4.640 0.004 0.000 0.250 6 D C 0.453 176.787 176.300 0.057 0.000 1.058 6 D CA 0.017 54.033 54.000 0.027 0.000 0.950 6 D CB 1.253 42.053 40.800 -0.000 0.000 1.158 6 D HN 0.323 nan 8.370 nan 0.000 0.453 7 T N -1.399 113.186 114.554 0.052 0.000 2.903 7 T HA 0.395 4.748 4.350 0.004 0.000 0.314 7 T C 0.052 174.800 174.700 0.081 0.000 1.078 7 T CA -0.452 61.690 62.100 0.070 0.000 1.114 7 T CB 0.474 69.377 68.868 0.060 0.000 0.987 7 T HN 0.196 nan 8.240 nan 0.000 0.548 8 T N 3.300 117.917 114.554 0.106 0.000 2.886 8 T HA 0.566 4.919 4.350 0.004 0.000 0.292 8 T C -2.473 172.290 174.700 0.104 0.000 1.012 8 T CA -1.021 61.149 62.100 0.117 0.000 0.982 8 T CB 1.542 70.524 68.868 0.190 0.000 1.018 8 T HN 0.724 nan 8.240 nan 0.000 0.451 9 P HA 0.528 nan 4.420 nan 0.000 0.276 9 P C -0.997 176.349 177.300 0.077 0.000 1.230 9 P CA -0.303 62.866 63.100 0.116 0.000 0.776 9 P CB 0.432 32.235 31.700 0.171 0.000 0.888 10 c N 2.131 120.732 118.600 0.002 0.000 2.889 10 c HA 0.539 5.111 4.570 0.004 0.000 0.307 10 c C 0.000 173.897 174.090 -0.322 0.000 1.251 10 c CA -0.274 55.945 56.329 -0.184 0.000 1.593 10 c CB 1.907 44.235 42.510 -0.303 0.000 2.104 10 c HN 0.652 nan 8.230 nan 0.000 0.476 11 c N 1.140 119.450 118.600 -0.483 0.000 2.382 11 c HA 0.610 5.183 4.570 0.004 0.000 0.327 11 c C 0.190 173.831 174.090 -0.747 0.000 1.250 11 c CA -0.287 55.783 56.329 -0.432 0.000 1.707 11 c CB -0.165 42.205 42.510 -0.233 0.000 2.272 11 c HN 0.910 nan 8.230 nan 0.000 0.506 12 F N 1.221 121.079 119.950 -0.155 0.000 2.729 12 F HA 0.511 5.039 4.527 0.003 0.000 0.315 12 F C 0.952 176.594 175.800 -0.264 0.000 1.102 12 F CA 0.142 58.032 58.000 -0.183 0.000 1.204 12 F CB 0.066 39.007 39.000 -0.099 0.000 1.052 12 F HN 0.681 nan 8.300 nan 0.000 0.551 13 A N -0.842 121.838 122.820 -0.234 0.000 2.604 13 A HA 0.740 5.063 4.320 0.004 0.000 0.295 13 A C -2.087 175.313 177.584 -0.307 0.000 1.067 13 A CA -0.501 51.383 52.037 -0.255 0.000 0.683 13 A CB 0.957 19.931 19.000 -0.045 0.000 1.281 13 A HN 0.016 nan 8.150 nan 0.000 0.407 14 Y N 0.318 120.645 120.300 0.046 0.000 2.393 14 Y HA 0.541 5.093 4.550 0.002 0.000 0.341 14 Y C 0.439 176.397 175.900 0.097 0.000 0.988 14 Y CA -1.162 56.970 58.100 0.052 0.000 1.078 14 Y CB 1.603 40.085 38.460 0.036 0.000 1.203 14 Y HN 0.713 nan 8.280 nan 0.000 0.453 15 I N 2.754 123.508 120.570 0.308 0.000 2.741 15 I HA 0.018 4.191 4.170 0.004 0.000 0.288 15 I C 1.170 177.441 176.117 0.258 0.000 1.192 15 I CA 0.374 61.821 61.300 0.245 0.000 1.426 15 I CB 0.916 39.073 38.000 0.262 0.000 1.367 15 I HN 0.947 nan 8.210 nan 0.000 0.563 16 A N 6.429 129.345 122.820 0.160 0.000 1.933 16 A HA -0.008 4.315 4.320 0.004 0.000 0.218 16 A C 1.396 179.032 177.584 0.086 0.000 1.175 16 A CA 1.994 54.107 52.037 0.127 0.000 0.628 16 A CB -0.400 18.643 19.000 0.072 0.000 0.814 16 A HN 0.804 nan 8.150 nan 0.000 0.444 17 R N -0.840 119.646 120.500 -0.023 0.000 2.888 17 R HA 0.633 4.976 4.340 0.004 0.000 0.266 17 R C -3.260 172.664 176.300 -0.626 0.000 1.020 17 R CA -1.874 54.079 56.100 -0.244 0.000 0.963 17 R CB -0.825 29.353 30.300 -0.204 0.000 1.197 17 R HN 0.167 nan 8.270 nan 0.000 0.481 18 P HA 0.203 nan 4.420 nan 0.000 0.264 18 P C -0.572 176.237 177.300 -0.819 0.000 1.193 18 P CA -0.177 61.803 63.100 -1.867 0.000 0.763 18 P CB 0.379 31.199 31.700 -1.466 0.000 0.810 19 L N 6.009 126.876 121.223 -0.593 0.000 2.439 19 L HA 0.319 4.661 4.340 0.004 0.000 0.261 19 L C -1.860 174.944 176.870 -0.108 0.000 1.153 19 L CA -2.047 52.688 54.840 -0.174 0.000 0.808 19 L CB 0.061 42.128 42.059 0.014 0.000 1.126 19 L HN 0.227 nan 8.230 nan 0.000 0.460 20 P HA 0.038 nan 4.420 nan 0.000 0.266 20 P C -0.081 177.055 177.300 -0.274 0.000 1.215 20 P CA -0.175 62.735 63.100 -0.317 0.000 0.763 20 P CB 0.721 31.975 31.700 -0.744 0.000 0.806 21 R N 5.827 126.141 120.500 -0.309 0.000 2.113 21 R HA -0.223 4.120 4.340 0.004 0.000 0.244 21 R C 1.783 177.887 176.300 -0.328 0.000 1.142 21 R CA 2.433 58.189 56.100 -0.574 0.000 0.953 21 R CB -1.432 28.482 30.300 -0.644 0.000 0.860 21 R HN 0.467 nan 8.270 nan 0.000 0.438 22 A N -0.679 122.010 122.820 -0.218 0.000 2.178 22 A HA -0.125 4.198 4.320 0.004 0.000 0.218 22 A C 1.372 179.011 177.584 0.092 0.000 1.157 22 A CA 1.464 53.458 52.037 -0.072 0.000 0.689 22 A CB -0.788 18.189 19.000 -0.039 0.000 0.787 22 A HN 0.687 nan 8.150 nan 0.000 0.465 23 H N -1.506 117.517 119.070 -0.078 0.000 2.539 23 H HA 0.317 4.875 4.556 0.004 0.000 0.269 23 H C -0.354 174.963 175.328 -0.018 0.000 0.980 23 H CA -0.416 55.611 56.048 -0.035 0.000 1.152 23 H CB 0.283 30.033 29.762 -0.020 0.000 1.407 23 H HN 0.369 nan 8.280 nan 0.000 0.564 24 I N 2.135 122.740 120.570 0.057 0.000 2.354 24 I HA 0.080 4.252 4.170 0.004 0.000 0.292 24 I C 0.834 176.989 176.117 0.063 0.000 0.989 24 I CA -0.215 61.116 61.300 0.052 0.000 1.188 24 I CB 1.811 39.776 38.000 -0.057 0.000 1.342 24 I HN 0.212 nan 8.210 nan 0.000 0.457 25 K N 3.976 124.446 120.400 0.116 0.000 2.399 25 K HA 0.417 4.740 4.320 0.004 0.000 0.196 25 K C 0.151 176.848 176.600 0.160 0.000 1.103 25 K CA -0.082 56.271 56.287 0.110 0.000 0.986 25 K CB 0.831 33.383 32.500 0.087 0.000 0.952 25 K HN 0.559 nan 8.250 nan 0.000 0.541 26 E N -0.305 120.031 120.200 0.226 0.000 2.458 26 E HA 0.376 4.728 4.350 0.004 0.000 0.278 26 E C -1.848 174.999 176.600 0.412 0.000 1.004 26 E CA -1.209 55.354 56.400 0.272 0.000 0.823 26 E CB 1.927 31.739 29.700 0.187 0.000 1.396 26 E HN 0.163 nan 8.360 nan 0.000 0.463 27 Y N -0.514 119.908 120.300 0.203 0.000 2.624 27 Y HA 0.716 5.268 4.550 0.005 0.000 0.334 27 Y C -2.000 173.976 175.900 0.127 0.000 1.155 27 Y CA -1.426 56.717 58.100 0.073 0.000 1.046 27 Y CB 1.095 39.570 38.460 0.025 0.000 1.316 27 Y HN 0.558 nan 8.280 nan 0.000 0.457 28 F N -0.247 119.543 119.950 -0.266 0.000 2.678 28 F HA 0.696 5.226 4.527 0.005 0.000 0.308 28 F C -2.377 173.344 175.800 -0.132 0.000 1.118 28 F CA -1.871 55.960 58.000 -0.283 0.000 0.959 28 F CB 0.889 39.789 39.000 -0.168 0.000 1.305 28 F HN 0.539 nan 8.300 nan 0.000 0.443 29 Y N 1.430 121.805 120.300 0.125 0.000 2.299 29 Y HA 0.471 5.023 4.550 0.003 0.000 0.326 29 Y C 1.073 177.081 175.900 0.179 0.000 1.164 29 Y CA -0.065 58.066 58.100 0.052 0.000 1.234 29 Y CB 1.609 40.106 38.460 0.061 0.000 1.219 29 Y HN 0.853 nan 8.280 nan 0.000 0.497 30 T N -0.710 113.965 114.554 0.203 0.000 2.860 30 T HA 0.127 4.479 4.350 0.004 0.000 0.299 30 T C 0.486 175.300 174.700 0.190 0.000 1.045 30 T CA -0.933 61.300 62.100 0.222 0.000 1.071 30 T CB 1.019 69.933 68.868 0.076 0.000 0.985 30 T HN 0.640 nan 8.240 nan 0.000 0.537 31 S N 0.422 116.220 115.700 0.162 0.000 2.558 31 S HA 0.214 4.686 4.470 0.004 0.000 0.287 31 S C 1.750 176.384 174.600 0.057 0.000 1.321 31 S CA -0.132 58.144 58.200 0.125 0.000 1.048 31 S CB -0.217 63.072 63.200 0.148 0.000 0.844 31 S HN 1.010 nan 8.310 nan 0.000 0.512 32 G N 3.666 112.489 108.800 0.038 0.000 2.559 32 G HA2 -0.092 3.870 3.960 0.004 0.000 0.216 32 G HA3 -0.092 3.870 3.960 0.004 0.000 0.216 32 G C 1.389 176.262 174.900 -0.045 0.000 1.126 32 G CA 0.136 45.236 45.100 -0.001 0.000 0.778 32 G HN 0.685 nan 8.290 nan 0.000 0.543 33 K N -0.086 120.258 120.400 -0.093 0.000 2.217 33 K HA 0.021 4.343 4.320 0.004 0.000 0.202 33 K C 1.093 177.635 176.600 -0.097 0.000 1.051 33 K CA -0.003 56.185 56.287 -0.166 0.000 0.952 33 K CB -0.416 31.866 32.500 -0.363 0.000 0.736 33 K HN 0.295 nan 8.250 nan 0.000 0.453 34 c N 1.730 120.290 118.600 -0.066 0.000 2.689 34 c HA 0.011 4.583 4.570 0.004 0.000 0.409 34 c C 2.376 176.433 174.090 -0.055 0.000 1.293 34 c CA -0.205 56.082 56.329 -0.070 0.000 2.136 34 c CB 0.782 43.230 42.510 -0.104 0.000 2.719 34 c HN 0.527 nan 8.230 nan 0.000 0.644 35 S N 1.787 117.459 115.700 -0.047 0.000 2.402 35 S HA -0.103 4.370 4.470 0.004 0.000 0.229 35 S C 0.262 174.851 174.600 -0.019 0.000 1.021 35 S CA 0.866 59.063 58.200 -0.005 0.000 0.974 35 S CB -0.544 62.697 63.200 0.069 0.000 0.800 35 S HN 0.867 nan 8.310 nan 0.000 0.484 36 N N 2.471 121.127 118.700 -0.074 0.000 2.361 36 N HA 0.498 5.240 4.740 0.004 0.000 0.302 36 N C -3.007 172.508 175.510 0.008 0.000 1.074 36 N CA -1.877 51.157 53.050 -0.026 0.000 0.850 36 N CB 1.827 40.265 38.487 -0.082 0.000 1.228 36 N HN 0.215 nan 8.380 nan 0.000 0.491 37 P HA 0.380 nan 4.420 nan 0.000 0.277 37 P C -1.427 175.943 177.300 0.117 0.000 1.240 37 P CA -0.309 62.841 63.100 0.083 0.000 0.798 37 P CB 1.289 33.032 31.700 0.070 0.000 0.979 38 A N 1.225 124.096 122.820 0.085 0.000 2.599 38 A HA 0.517 4.840 4.320 0.004 0.000 0.294 38 A C -1.540 175.896 177.584 -0.247 0.000 1.055 38 A CA -0.546 51.486 52.037 -0.008 0.000 0.683 38 A CB 1.067 20.102 19.000 0.058 0.000 1.278 38 A HN 0.247 nan 8.150 nan 0.000 0.412 39 V N 1.106 120.738 119.914 -0.469 0.000 2.459 39 V HA 0.566 4.689 4.120 0.004 0.000 0.295 39 V C -0.449 175.180 176.094 -0.776 0.000 1.029 39 V CA -0.555 61.253 62.300 -0.820 0.000 0.874 39 V CB 1.622 32.815 31.823 -1.051 0.000 0.985 39 V HN 0.733 nan 8.190 nan 0.000 0.438 40 V N 5.659 125.029 119.914 -0.906 0.000 2.357 40 V HA 0.464 4.587 4.120 0.004 0.000 0.284 40 V C -0.581 175.139 176.094 -0.623 0.000 1.018 40 V CA -0.442 61.376 62.300 -0.803 0.000 0.841 40 V CB 1.168 32.262 31.823 -1.214 0.000 0.991 40 V HN 0.628 nan 8.190 nan 0.000 0.437 41 F N 3.917 123.809 119.950 -0.097 0.000 2.394 41 F HA 0.494 5.023 4.527 0.003 0.000 0.340 41 F C 0.352 176.197 175.800 0.076 0.000 1.105 41 F CA -0.657 57.373 58.000 0.052 0.000 1.124 41 F CB 1.559 40.642 39.000 0.140 0.000 1.145 41 F HN 0.156 nan 8.300 nan 0.000 0.505 42 V N 2.917 123.022 119.914 0.319 0.000 2.350 42 V HA 0.319 4.441 4.120 0.004 0.000 0.276 42 V C 0.294 176.512 176.094 0.206 0.000 1.028 42 V CA -0.837 61.603 62.300 0.234 0.000 0.860 42 V CB 1.101 33.056 31.823 0.222 0.000 0.990 42 V HN 0.901 nan 8.190 nan 0.000 0.453 43 T N 2.475 117.128 114.554 0.166 0.000 2.816 43 T HA 0.294 4.646 4.350 0.004 0.000 0.282 43 T C 1.066 175.815 174.700 0.083 0.000 0.993 43 T CA -0.498 61.679 62.100 0.129 0.000 0.994 43 T CB 0.842 69.777 68.868 0.112 0.000 1.025 43 T HN 0.553 nan 8.240 nan 0.000 0.529 44 R N 0.429 120.958 120.500 0.047 0.000 2.285 44 R HA 0.046 4.389 4.340 0.004 0.000 0.213 44 R C 2.292 178.591 176.300 -0.001 0.000 1.068 44 R CA 1.116 57.227 56.100 0.018 0.000 1.004 44 R CB -0.463 29.832 30.300 -0.007 0.000 0.873 44 R HN 0.788 nan 8.270 nan 0.000 0.467 45 K N 0.820 121.216 120.400 -0.007 0.000 2.417 45 K HA 0.046 4.369 4.320 0.004 0.000 0.196 45 K C 0.435 177.048 176.600 0.023 0.000 1.023 45 K CA 0.094 56.376 56.287 -0.007 0.000 1.122 45 K CB -0.468 32.017 32.500 -0.024 0.000 0.850 45 K HN 0.286 nan 8.250 nan 0.000 0.521 46 N N 0.260 118.986 118.700 0.044 0.000 2.776 46 N HA -0.147 4.596 4.740 0.004 0.000 0.250 46 N C -0.699 174.857 175.510 0.077 0.000 1.112 46 N CA 0.759 53.847 53.050 0.063 0.000 0.733 46 N CB -1.089 37.427 38.487 0.049 0.000 1.097 46 N HN 0.666 nan 8.380 nan 0.000 0.558 47 R N 0.625 121.174 120.500 0.082 0.000 2.560 47 R HA 0.316 4.658 4.340 0.004 0.000 0.270 47 R C 0.357 176.730 176.300 0.121 0.000 1.074 47 R CA -0.027 56.128 56.100 0.091 0.000 1.140 47 R CB 0.728 31.080 30.300 0.085 0.000 1.073 47 R HN 0.153 nan 8.270 nan 0.000 0.527 48 Q N 1.159 121.031 119.800 0.119 0.000 2.327 48 Q HA 0.362 4.705 4.340 0.004 0.000 0.270 48 Q C -1.283 174.780 176.000 0.105 0.000 1.022 48 Q CA -0.617 55.261 55.803 0.126 0.000 0.773 48 Q CB 2.536 31.360 28.738 0.144 0.000 1.251 48 Q HN 0.247 nan 8.270 nan 0.000 0.457 49 V N 2.071 122.059 119.914 0.123 0.000 2.448 49 V HA 0.312 4.435 4.120 0.004 0.000 0.295 49 V C -0.122 176.025 176.094 0.088 0.000 1.025 49 V CA -0.852 61.534 62.300 0.142 0.000 0.859 49 V CB 1.664 33.628 31.823 0.235 0.000 0.988 49 V HN 0.903 nan 8.190 nan 0.000 0.431 50 c N 4.424 123.067 118.600 0.072 0.000 2.527 50 c HA 0.801 5.373 4.570 0.004 0.000 0.396 50 c C 0.780 174.967 174.090 0.161 0.000 1.289 50 c CA -0.151 56.203 56.329 0.041 0.000 2.047 50 c CB -0.171 42.362 42.510 0.037 0.000 2.568 50 c HN 1.049 nan 8.230 nan 0.000 0.573 51 A N 3.096 125.949 122.820 0.056 0.000 2.539 51 A HA 0.645 4.968 4.320 0.004 0.000 0.296 51 A C -0.698 176.663 177.584 -0.371 0.000 1.073 51 A CA -0.485 51.541 52.037 -0.019 0.000 0.700 51 A CB 0.836 19.791 19.000 -0.075 0.000 1.296 51 A HN 0.776 nan 8.150 nan 0.000 0.405 52 N N 2.106 120.367 118.700 -0.732 0.000 2.411 52 N HA 0.225 4.967 4.740 0.004 0.000 0.259 52 N C -1.709 173.399 175.510 -0.669 0.000 1.103 52 N CA -1.863 50.515 53.050 -1.121 0.000 0.954 52 N CB 1.339 39.170 38.487 -1.093 0.000 1.085 52 N HN 0.331 nan 8.380 nan 0.000 0.485 53 P HA -0.054 nan 4.420 nan 0.000 0.231 53 P C 0.629 177.778 177.300 -0.251 0.000 1.158 53 P CA 1.052 63.963 63.100 -0.316 0.000 0.763 53 P CB 0.225 31.875 31.700 -0.083 0.000 0.805 54 E N 0.155 120.187 120.200 -0.280 0.000 2.474 54 E HA 0.021 4.373 4.350 0.004 0.000 0.194 54 E C 1.015 177.484 176.600 -0.219 0.000 1.041 54 E CA 0.329 56.611 56.400 -0.198 0.000 0.874 54 E CB -0.389 29.218 29.700 -0.154 0.000 0.914 54 E HN 0.145 nan 8.360 nan 0.000 0.498 55 K N 0.580 120.778 120.400 -0.337 0.000 2.298 55 K HA 0.186 4.509 4.320 0.004 0.000 0.280 55 K C 0.902 177.295 176.600 -0.345 0.000 1.032 55 K CA -0.046 56.033 56.287 -0.348 0.000 0.958 55 K CB 1.720 33.885 32.500 -0.557 0.000 0.978 55 K HN 0.235 nan 8.250 nan 0.000 0.472 56 K N 3.633 123.930 120.400 -0.171 0.000 2.032 56 K HA -0.138 4.184 4.320 0.004 0.000 0.209 56 K C 1.819 178.358 176.600 -0.101 0.000 1.048 56 K CA 1.624 57.854 56.287 -0.095 0.000 0.927 56 K CB -0.088 32.409 32.500 -0.004 0.000 0.712 56 K HN 0.762 nan 8.250 nan 0.000 0.441 57 W N 0.480 121.679 121.300 -0.168 0.000 2.374 57 W HA -0.119 4.542 4.660 0.001 0.000 0.288 57 W C 1.317 177.600 176.519 -0.394 0.000 1.218 57 W CA 0.469 57.632 57.345 -0.303 0.000 1.245 57 W CB -0.920 28.286 29.460 -0.423 0.000 1.126 57 W HN -0.124 nan 8.180 nan 0.000 0.545 58 V N 2.548 121.805 119.914 -1.094 0.000 2.295 58 V HA -0.283 3.839 4.120 0.004 0.000 0.246 58 V C 2.907 178.817 176.094 -0.306 0.000 1.049 58 V CA 2.358 64.130 62.300 -0.880 0.000 1.024 58 V CB -0.901 30.330 31.823 -0.987 0.000 0.648 58 V HN 0.105 nan 8.190 nan 0.000 0.447 59 R N -0.097 120.247 120.500 -0.262 0.000 2.096 59 R HA -0.160 4.182 4.340 0.004 0.000 0.235 59 R C 2.292 178.572 176.300 -0.034 0.000 1.127 59 R CA 1.650 57.677 56.100 -0.122 0.000 0.968 59 R CB -0.309 29.933 30.300 -0.095 0.000 0.861 59 R HN 0.647 nan 8.270 nan 0.000 0.440 60 E N -0.201 120.006 120.200 0.012 0.000 2.072 60 E HA -0.190 4.163 4.350 0.004 0.000 0.191 60 E C 1.776 178.497 176.600 0.202 0.000 0.985 60 E CA 1.067 57.530 56.400 0.106 0.000 0.801 60 E CB -0.150 29.640 29.700 0.150 0.000 0.750 60 E HN 0.312 nan 8.360 nan 0.000 0.452 61 Y N 0.941 121.232 120.300 -0.014 0.000 2.165 61 Y HA -0.188 4.366 4.550 0.006 0.000 0.286 61 Y C 2.172 178.029 175.900 -0.071 0.000 1.155 61 Y CA 0.564 58.635 58.100 -0.048 0.000 1.164 61 Y CB -0.540 37.839 38.460 -0.135 0.000 0.978 61 Y HN 0.049 nan 8.280 nan 0.000 0.513 62 I N -0.061 120.529 120.570 0.035 0.000 2.179 62 I HA -0.369 3.804 4.170 0.004 0.000 0.242 62 I C 1.955 178.005 176.117 -0.111 0.000 1.088 62 I CA 1.676 62.808 61.300 -0.279 0.000 1.357 62 I CB -0.522 37.237 38.000 -0.402 0.000 1.051 62 I HN 0.289 nan 8.210 nan 0.000 0.409 63 N N -0.128 118.559 118.700 -0.023 0.000 2.104 63 N HA -0.216 4.526 4.740 0.004 0.000 0.190 63 N C 1.996 177.523 175.510 0.028 0.000 1.024 63 N CA 1.467 54.527 53.050 0.017 0.000 0.853 63 N CB -0.112 38.390 38.487 0.025 0.000 1.008 63 N HN 0.229 nan 8.380 nan 0.000 0.424 64 S N 1.042 116.756 115.700 0.024 0.000 2.345 64 S HA -0.012 4.460 4.470 0.004 0.000 0.220 64 S C 1.925 176.537 174.600 0.020 0.000 1.031 64 S CA 0.733 58.937 58.200 0.008 0.000 0.996 64 S CB -0.285 62.895 63.200 -0.033 0.000 0.882 64 S HN 0.203 nan 8.310 nan 0.000 0.445 65 L N 1.351 122.594 121.223 0.033 0.000 2.127 65 L HA -0.078 4.265 4.340 0.004 0.000 0.211 65 L C 2.537 179.496 176.870 0.148 0.000 1.089 65 L CA 1.213 56.115 54.840 0.104 0.000 0.757 65 L CB -0.489 41.685 42.059 0.192 0.000 0.899 65 L HN 0.312 nan 8.230 nan 0.000 0.434 66 E N -0.631 119.653 120.200 0.140 0.000 2.418 66 E HA -0.116 4.236 4.350 0.004 0.000 0.197 66 E C 2.075 178.732 176.600 0.095 0.000 1.026 66 E CA 0.723 57.214 56.400 0.152 0.000 0.862 66 E CB 0.068 29.856 29.700 0.147 0.000 0.799 66 E HN 0.455 nan 8.360 nan 0.000 0.518 67 M N -0.004 119.637 119.600 0.069 0.000 2.429 67 M HA 0.064 4.547 4.480 0.004 0.000 0.265 67 M C 1.274 177.600 176.300 0.043 0.000 1.120 67 M CA 0.409 55.738 55.300 0.047 0.000 1.173 67 M CB -0.470 32.149 32.600 0.032 0.000 1.343 67 M HN -0.205 nan 8.290 nan 0.000 0.464 68 S N 0.000 115.727 115.700 0.045 0.000 2.498 68 S HA 0.000 4.473 4.470 0.004 0.000 0.327 68 S CA 0.000 58.223 58.200 0.039 0.000 1.107 68 S CB 0.000 63.223 63.200 0.038 0.000 0.593 68 S HN 0.000 nan 8.310 nan 0.000 0.517