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 2x4s_1_E DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRD 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 0.000 176.166 176.117 0.082 0.000 1.063 1 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 1 I CB 0.000 37.933 38.000 -0.111 0.000 1.214 2 Q N 5.709 125.572 119.800 0.106 0.000 2.289 2 Q HA 0.604 4.943 4.340 -0.001 0.000 0.270 2 Q C -1.449 174.665 176.000 0.189 0.000 1.038 2 Q CA -0.931 54.986 55.803 0.191 0.000 0.812 2 Q CB 3.220 32.052 28.738 0.156 0.000 1.300 2 Q HN 0.464 nan 8.270 nan 0.000 0.427 3 R N 1.318 121.979 120.500 0.268 0.000 2.502 3 R HA 0.389 4.728 4.340 -0.001 0.000 0.298 3 R C -0.845 175.583 176.300 0.213 0.000 1.018 3 R CA -0.616 55.608 56.100 0.206 0.000 0.899 3 R CB 1.843 32.247 30.300 0.174 0.000 1.181 3 R HN 0.467 nan 8.270 nan 0.000 0.444 4 T N 4.180 118.829 114.554 0.158 0.000 2.932 4 T HA 0.100 4.450 4.350 -0.001 0.000 0.312 4 T C -2.167 172.567 174.700 0.058 0.000 1.071 4 T CA -0.898 61.268 62.100 0.110 0.000 1.128 4 T CB 0.324 69.250 68.868 0.096 0.000 0.984 4 T HN 0.247 nan 8.240 nan 0.000 0.549 5 P HA 0.258 nan 4.420 nan 0.000 0.271 5 P C -0.102 177.212 177.300 0.024 0.000 1.220 5 P CA -0.318 62.773 63.100 -0.014 0.000 0.768 5 P CB 0.515 32.087 31.700 -0.212 0.000 0.848 6 K N 2.599 123.032 120.400 0.056 0.000 2.126 6 K HA 0.557 4.877 4.320 -0.001 0.000 0.257 6 K C -0.117 176.499 176.600 0.027 0.000 1.007 6 K CA -0.364 55.948 56.287 0.042 0.000 0.928 6 K CB 0.455 32.984 32.500 0.048 0.000 1.013 6 K HN 0.426 nan 8.250 nan 0.000 0.473 7 I N 1.829 122.433 120.570 0.057 0.000 2.649 7 I HA 0.148 4.317 4.170 -0.001 0.000 0.289 7 I C -1.176 175.037 176.117 0.159 0.000 1.222 7 I CA -0.587 60.764 61.300 0.085 0.000 1.046 7 I CB 2.184 40.217 38.000 0.056 0.000 1.272 7 I HN 0.435 nan 8.210 nan 0.000 0.425 8 Q N 5.263 125.225 119.800 0.269 0.000 2.292 8 Q HA 0.566 4.905 4.340 -0.001 0.000 0.270 8 Q C -1.302 175.002 176.000 0.507 0.000 1.024 8 Q CA -0.784 55.243 55.803 0.373 0.000 0.768 8 Q CB 3.523 32.494 28.738 0.388 0.000 1.250 8 Q HN 0.387 nan 8.270 nan 0.000 0.447 9 V N 4.297 124.468 119.914 0.430 0.000 2.394 9 V HA 0.589 4.709 4.120 -0.001 0.000 0.282 9 V C -0.738 175.761 176.094 0.674 0.000 1.031 9 V CA -0.386 62.152 62.300 0.398 0.000 0.881 9 V CB -0.074 31.946 31.823 0.328 0.000 0.982 9 V HN 0.752 nan 8.190 nan 0.000 0.451 10 Y N 1.721 122.259 120.300 0.396 0.000 2.779 10 Y HA 0.711 5.261 4.550 -0.000 0.000 0.340 10 Y C -0.459 175.641 175.900 0.333 0.000 1.252 10 Y CA -1.220 57.226 58.100 0.578 0.000 1.072 10 Y CB 0.961 39.613 38.460 0.320 0.000 1.343 10 Y HN 0.498 nan 8.280 nan 0.000 0.450 11 S N 0.644 116.686 115.700 0.569 0.000 2.549 11 S HA 0.442 4.911 4.470 -0.001 0.000 0.297 11 S C 0.654 175.417 174.600 0.271 0.000 1.115 11 S CA -0.612 57.762 58.200 0.290 0.000 1.059 11 S CB 2.252 65.769 63.200 0.528 0.000 1.046 11 S HN 1.005 nan 8.310 nan 0.000 0.506 12 R N 0.836 121.422 120.500 0.143 0.000 2.091 12 R HA -0.097 4.242 4.340 -0.001 0.000 0.238 12 R C 0.104 176.298 176.300 -0.177 0.000 1.136 12 R CA 1.396 57.481 56.100 -0.025 0.000 0.959 12 R CB -0.149 30.120 30.300 -0.052 0.000 0.856 12 R HN 0.778 nan 8.270 nan 0.000 0.437 13 H N -0.634 118.563 119.070 0.211 0.000 2.670 13 H HA 0.330 4.885 4.556 -0.001 0.000 0.361 13 H C -2.350 173.096 175.328 0.198 0.000 1.169 13 H CA -2.709 53.439 56.048 0.167 0.000 1.198 13 H CB 1.408 31.244 29.762 0.123 0.000 1.700 13 H HN 0.018 nan 8.280 nan 0.000 0.542 14 P HA -0.035 nan 4.420 nan 0.000 0.261 14 P C -0.607 176.832 177.300 0.231 0.000 1.173 14 P CA 0.161 63.395 63.100 0.223 0.000 0.760 14 P CB 0.305 32.095 31.700 0.149 0.000 0.783 15 A N 3.844 126.823 122.820 0.265 0.000 2.396 15 A HA 0.185 4.504 4.320 -0.001 0.000 0.279 15 A C 0.097 177.769 177.584 0.147 0.000 1.165 15 A CA -0.063 52.145 52.037 0.286 0.000 0.824 15 A CB -0.293 19.012 19.000 0.509 0.000 1.100 15 A HN 0.520 nan 8.150 nan 0.000 0.516 16 E N 3.045 123.293 120.200 0.079 0.000 2.145 16 E HA 0.152 4.502 4.350 -0.001 0.000 0.262 16 E C -0.792 175.809 176.600 0.001 0.000 0.883 16 E CA -0.958 55.462 56.400 0.034 0.000 0.748 16 E CB 0.986 30.692 29.700 0.011 0.000 1.140 16 E HN 0.687 nan 8.360 nan 0.000 0.417 17 N N 1.550 120.263 118.700 0.022 0.000 2.293 17 N HA -0.076 4.664 4.740 -0.001 0.000 0.253 17 N C 1.169 176.666 175.510 -0.022 0.000 1.248 17 N CA 1.643 54.699 53.050 0.010 0.000 0.845 17 N CB 0.899 39.406 38.487 0.032 0.000 1.073 17 N HN 0.934 nan 8.380 nan 0.000 0.464 18 G N 1.505 110.278 108.800 -0.045 0.000 2.234 18 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.260 18 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.260 18 G C -0.053 174.798 174.900 -0.081 0.000 0.987 18 G CA 0.271 45.339 45.100 -0.053 0.000 0.625 18 G HN 0.566 nan 8.290 nan 0.000 0.532 19 K N 1.700 122.039 120.400 -0.102 0.000 2.265 19 K HA 0.521 4.841 4.320 -0.001 0.000 0.267 19 K C 0.642 177.127 176.600 -0.192 0.000 0.994 19 K CA 0.153 56.368 56.287 -0.120 0.000 0.860 19 K CB 1.620 34.067 32.500 -0.090 0.000 1.099 19 K HN 0.443 nan 8.250 nan 0.000 0.448 20 S N 2.658 118.239 115.700 -0.198 0.000 2.563 20 S HA 0.055 4.524 4.470 -0.001 0.000 0.284 20 S C 0.167 174.612 174.600 -0.259 0.000 1.331 20 S CA -0.286 57.755 58.200 -0.265 0.000 1.047 20 S CB 0.584 63.656 63.200 -0.213 0.000 0.859 20 S HN 0.679 nan 8.310 nan 0.000 0.514 21 N N -0.193 118.307 118.700 -0.334 0.000 3.418 21 N HA 0.574 5.314 4.740 -0.001 0.000 0.316 21 N C -2.076 173.361 175.510 -0.121 0.000 1.601 21 N CA -0.897 52.087 53.050 -0.111 0.000 0.805 21 N CB 0.925 39.360 38.487 -0.086 0.000 1.873 21 N HN 0.584 nan 8.380 nan 0.000 0.615 22 F N 0.776 120.886 119.950 0.267 0.000 2.507 22 F HA 0.509 5.036 4.527 -0.001 0.000 0.325 22 F C -0.163 175.661 175.800 0.040 0.000 1.116 22 F CA -0.724 57.395 58.000 0.198 0.000 0.930 22 F CB 1.560 40.630 39.000 0.116 0.000 1.146 22 F HN 0.208 nan 8.300 nan 0.000 0.447 23 L N 5.307 126.463 121.223 -0.111 0.000 2.255 23 L HA 0.480 4.820 4.340 -0.001 0.000 0.289 23 L C -0.668 175.982 176.870 -0.365 0.000 1.046 23 L CA -0.146 54.268 54.840 -0.710 0.000 0.816 23 L CB -0.092 41.079 42.059 -1.479 0.000 1.197 23 L HN 0.433 nan 8.230 nan 0.000 0.427 24 N N 3.538 121.972 118.700 -0.444 0.000 2.508 24 N HA 0.396 5.135 4.740 -0.001 0.000 0.285 24 N C -1.165 174.141 175.510 -0.341 0.000 1.144 24 N CA -0.343 52.455 53.050 -0.420 0.000 0.978 24 N CB 1.680 39.646 38.487 -0.868 0.000 1.180 24 N HN 0.599 nan 8.380 nan 0.000 0.484 25 c N 3.229 121.797 118.600 -0.052 0.000 2.547 25 c HA 0.344 4.914 4.570 -0.001 0.000 0.327 25 c C -1.225 173.049 174.090 0.308 0.000 1.076 25 c CA -0.796 55.596 56.329 0.104 0.000 1.390 25 c CB -1.337 41.217 42.510 0.073 0.000 1.918 25 c HN 0.676 nan 8.230 nan 0.000 0.438 26 Y N 6.923 127.375 120.300 0.252 0.000 2.434 26 Y HA 0.554 5.103 4.550 -0.001 0.000 0.341 26 Y C 0.025 176.093 175.900 0.280 0.000 0.965 26 Y CA -0.575 57.713 58.100 0.313 0.000 1.205 26 Y CB 1.008 39.709 38.460 0.402 0.000 1.121 26 Y HN 0.663 nan 8.280 nan 0.000 0.507 27 V N 3.872 123.780 119.914 -0.010 0.000 2.427 27 V HA 0.932 5.051 4.120 -0.001 0.000 0.286 27 V C -0.406 175.656 176.094 -0.054 0.000 1.034 27 V CA -0.049 62.227 62.300 -0.040 0.000 0.893 27 V CB 0.775 32.599 31.823 0.002 0.000 0.982 27 V HN 0.844 nan 8.190 nan 0.000 0.452 28 S N 1.859 117.561 115.700 0.005 0.000 2.656 28 S HA 0.816 5.286 4.470 -0.001 0.000 0.273 28 S C 0.549 175.264 174.600 0.192 0.000 1.168 28 S CA -0.051 58.199 58.200 0.084 0.000 0.817 28 S CB 1.096 64.146 63.200 -0.251 0.000 1.146 28 S HN 2.632 nan 8.310 nan 0.000 0.475 29 G N 0.469 109.343 108.800 0.123 0.000 2.198 29 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.260 29 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.260 29 G C -0.285 174.706 174.900 0.151 0.000 1.025 29 G CA 0.648 45.808 45.100 0.100 0.000 0.769 29 G HN 1.740 nan 8.290 nan 0.000 0.507 30 F N -0.894 119.108 119.950 0.087 0.000 2.507 30 F HA 0.908 5.435 4.527 -0.001 0.000 0.327 30 F C -0.097 175.858 175.800 0.258 0.000 1.068 30 F CA -1.831 56.193 58.000 0.040 0.000 0.965 30 F CB 1.672 40.528 39.000 -0.241 0.000 1.192 30 F HN 0.177 nan 8.300 nan 0.000 0.476 31 H N 1.593 120.896 119.070 0.389 0.000 3.087 31 H HA 0.338 4.894 4.556 -0.001 0.000 0.348 31 H C -3.015 172.619 175.328 0.511 0.000 1.092 31 H CA -1.485 54.821 56.048 0.430 0.000 1.285 31 H CB 3.014 32.887 29.762 0.184 0.000 1.875 31 H HN 0.431 nan 8.280 nan 0.000 0.512 32 P HA 0.050 nan 4.420 nan 0.000 0.286 32 P C 0.750 178.237 177.300 0.311 0.000 1.293 32 P CA -0.095 63.133 63.100 0.214 0.000 0.770 32 P CB 0.726 32.514 31.700 0.147 0.000 1.206 33 S N -2.550 113.082 115.700 -0.113 0.000 2.489 33 S HA -0.041 4.428 4.470 -0.001 0.000 0.228 33 S C 0.057 174.724 174.600 0.112 0.000 0.995 33 S CA 0.294 58.307 58.200 -0.312 0.000 0.934 33 S CB -1.235 61.264 63.200 -1.169 0.000 0.771 33 S HN 0.349 nan 8.310 nan 0.000 0.522 34 D N 1.668 122.113 120.400 0.074 0.000 2.382 34 D HA 0.510 5.149 4.640 -0.001 0.000 0.259 34 D C -0.557 175.806 176.300 0.104 0.000 1.224 34 D CA 0.416 54.442 54.000 0.043 0.000 0.894 34 D CB 0.439 41.229 40.800 -0.017 0.000 1.127 34 D HN 0.413 nan 8.370 nan 0.000 0.487 35 I N 0.926 121.509 120.570 0.021 0.000 2.752 35 I HA 0.232 4.401 4.170 -0.001 0.000 0.295 35 I C -1.319 174.733 176.117 -0.109 0.000 1.219 35 I CA -0.795 60.460 61.300 -0.075 0.000 1.030 35 I CB 1.871 39.617 38.000 -0.424 0.000 1.259 35 I HN 0.158 nan 8.210 nan 0.000 0.423 36 E N 6.046 126.162 120.200 -0.140 0.000 2.114 36 E HA 0.528 4.877 4.350 -0.001 0.000 0.266 36 E C -1.421 175.021 176.600 -0.264 0.000 0.896 36 E CA -0.533 55.767 56.400 -0.166 0.000 0.750 36 E CB 2.243 31.874 29.700 -0.114 0.000 1.121 36 E HN 0.258 nan 8.360 nan 0.000 0.413 37 V N 3.366 123.017 119.914 -0.438 0.000 2.604 37 V HA 0.435 4.554 4.120 -0.001 0.000 0.305 37 V C -0.550 175.226 176.094 -0.530 0.000 1.043 37 V CA -0.800 61.121 62.300 -0.632 0.000 0.888 37 V CB 2.033 33.078 31.823 -1.297 0.000 0.995 37 V HN 0.661 nan 8.190 nan 0.000 0.429 38 D N 3.591 123.790 120.400 -0.336 0.000 2.964 38 D HA 0.481 5.120 4.640 -0.001 0.000 0.234 38 D C -0.958 175.255 176.300 -0.145 0.000 1.223 38 D CA -0.332 53.544 54.000 -0.206 0.000 0.889 38 D CB 2.812 43.532 40.800 -0.134 0.000 1.609 38 D HN 0.293 nan 8.370 nan 0.000 0.523 39 L N 1.998 123.159 121.223 -0.102 0.000 2.312 39 L HA 0.484 4.824 4.340 -0.001 0.000 0.281 39 L C -0.147 176.707 176.870 -0.026 0.000 1.070 39 L CA -0.580 54.222 54.840 -0.064 0.000 0.805 39 L CB 0.845 42.859 42.059 -0.074 0.000 1.174 39 L HN 0.128 nan 8.230 nan 0.000 0.434 40 L N 3.532 124.757 121.223 0.002 0.000 2.346 40 L HA 0.544 4.883 4.340 -0.001 0.000 0.274 40 L C -0.294 176.585 176.870 0.015 0.000 1.007 40 L CA -0.670 54.171 54.840 0.002 0.000 0.818 40 L CB 1.946 43.996 42.059 -0.015 0.000 1.284 40 L HN 0.510 nan 8.230 nan 0.000 0.424 41 K N 2.757 123.122 120.400 -0.058 0.000 2.339 41 K HA 0.322 4.641 4.320 -0.001 0.000 0.264 41 K C -0.549 175.919 176.600 -0.220 0.000 0.986 41 K CA -0.441 55.677 56.287 -0.281 0.000 0.866 41 K CB 0.503 32.895 32.500 -0.180 0.000 1.103 41 K HN 0.684 nan 8.250 nan 0.000 0.441 42 N N 3.475 122.024 118.700 -0.252 0.000 2.671 42 N HA -0.216 4.524 4.740 -0.001 0.000 0.261 42 N C 0.405 175.868 175.510 -0.078 0.000 1.053 42 N CA 0.577 53.545 53.050 -0.137 0.000 0.732 42 N CB -0.960 37.455 38.487 -0.120 0.000 0.887 42 N HN 1.059 nan 8.380 nan 0.000 0.546 43 G N -0.640 108.125 108.800 -0.058 0.000 2.212 43 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.267 43 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.267 43 G C -0.059 174.820 174.900 -0.036 0.000 1.002 43 G CA 1.101 46.179 45.100 -0.036 0.000 0.729 43 G HN 0.693 nan 8.290 nan 0.000 0.517 44 E N -0.911 119.263 120.200 -0.045 0.000 2.238 44 E HA 0.545 4.894 4.350 -0.001 0.000 0.267 44 E C 0.378 176.962 176.600 -0.027 0.000 0.887 44 E CA -1.163 55.216 56.400 -0.034 0.000 0.769 44 E CB 0.845 30.525 29.700 -0.034 0.000 1.187 44 E HN 0.234 nan 8.360 nan 0.000 0.416 45 R N 4.887 125.373 120.500 -0.023 0.000 2.291 45 R HA 0.176 4.516 4.340 -0.001 0.000 0.333 45 R C -0.425 175.868 176.300 -0.012 0.000 1.082 45 R CA -0.227 55.859 56.100 -0.023 0.000 0.948 45 R CB -0.023 30.260 30.300 -0.028 0.000 1.009 45 R HN 0.546 nan 8.270 nan 0.000 0.460 46 I N 4.936 125.504 120.570 -0.004 0.000 2.598 46 I HA -0.087 4.083 4.170 -0.001 0.000 0.284 46 I C 1.148 177.264 176.117 -0.002 0.000 1.140 46 I CA 0.533 61.839 61.300 0.010 0.000 1.420 46 I CB 1.070 39.083 38.000 0.023 0.000 1.387 46 I HN 0.717 nan 8.210 nan 0.000 0.553 47 E N 4.482 124.684 120.200 0.004 0.000 2.166 47 E HA -0.002 4.347 4.350 -0.001 0.000 0.192 47 E C 0.546 177.147 176.600 0.002 0.000 0.967 47 E CA 0.390 56.790 56.400 0.001 0.000 0.840 47 E CB 0.190 29.892 29.700 0.002 0.000 0.795 47 E HN 0.453 nan 8.360 nan 0.000 0.470 48 K N 1.930 122.332 120.400 0.003 0.000 3.233 48 K HA 0.118 4.438 4.320 -0.001 0.000 0.283 48 K C -0.946 175.639 176.600 -0.025 0.000 1.209 48 K CA -0.118 56.168 56.287 -0.002 0.000 1.197 48 K CB 0.161 32.665 32.500 0.008 0.000 1.431 48 K HN -0.097 nan 8.250 nan 0.000 0.326 49 V N 1.417 121.314 119.914 -0.029 0.000 2.394 49 V HA 0.191 4.310 4.120 -0.001 0.000 0.282 49 V C 0.294 176.334 176.094 -0.090 0.000 1.031 49 V CA -0.646 61.617 62.300 -0.061 0.000 0.881 49 V CB 1.495 33.320 31.823 0.003 0.000 0.982 49 V HN 0.375 nan 8.190 nan 0.000 0.451 50 E N 2.626 122.625 120.200 -0.335 0.000 2.281 50 E HA 0.705 5.055 4.350 -0.001 0.000 0.257 50 E C -1.182 175.199 176.600 -0.366 0.000 0.971 50 E CA -0.771 55.406 56.400 -0.372 0.000 0.839 50 E CB 2.322 31.705 29.700 -0.528 0.000 1.238 50 E HN 0.983 nan 8.360 nan 0.000 0.412 51 H N -2.671 116.250 119.070 -0.249 0.000 3.016 51 H HA 0.428 4.983 4.556 -0.001 0.000 0.362 51 H C -0.552 174.789 175.328 0.022 0.000 1.233 51 H CA -0.967 54.968 56.048 -0.188 0.000 1.124 51 H CB 0.951 30.242 29.762 -0.784 0.000 1.850 51 H HN 0.465 nan 8.280 nan 0.000 0.549 52 S N 0.477 116.193 115.700 0.026 0.000 2.602 52 S HA 0.144 4.613 4.470 -0.001 0.000 0.257 52 S C -0.330 174.218 174.600 -0.087 0.000 1.250 52 S CA -0.602 57.584 58.200 -0.023 0.000 0.986 52 S CB 0.268 63.501 63.200 0.055 0.000 1.040 52 S HN 0.702 nan 8.310 nan 0.000 0.562 53 D N 0.699 121.075 120.400 -0.041 0.000 2.168 53 D HA 0.322 4.961 4.640 -0.001 0.000 0.246 53 D C -0.313 175.980 176.300 -0.010 0.000 1.050 53 D CA -0.506 53.475 54.000 -0.032 0.000 0.857 53 D CB 1.285 42.062 40.800 -0.040 0.000 1.169 53 D HN 0.437 nan 8.370 nan 0.000 0.453 54 L N 2.078 123.310 121.223 0.015 0.000 2.628 54 L HA 0.022 4.362 4.340 -0.001 0.000 0.274 54 L C 0.289 177.136 176.870 -0.038 0.000 1.209 54 L CA 1.048 55.888 54.840 -0.000 0.000 0.930 54 L CB 0.107 42.160 42.059 -0.010 0.000 1.183 54 L HN 0.289 nan 8.230 nan 0.000 0.492 55 S N 3.838 119.392 115.700 -0.243 0.000 2.851 55 S HA 0.913 5.383 4.470 -0.001 0.000 0.317 55 S C -0.953 173.439 174.600 -0.346 0.000 1.144 55 S CA -0.369 57.582 58.200 -0.415 0.000 0.862 55 S CB 0.920 63.715 63.200 -0.675 0.000 1.259 55 S HN 0.538 nan 8.310 nan 0.000 0.564 56 F N -1.190 118.571 119.950 -0.314 0.000 2.745 56 F HA 0.816 5.342 4.527 -0.001 0.000 0.316 56 F C -0.416 175.439 175.800 0.092 0.000 1.155 56 F CA -0.972 56.940 58.000 -0.147 0.000 0.937 56 F CB 0.887 39.746 39.000 -0.235 0.000 1.361 56 F HN 0.400 nan 8.300 nan 0.000 0.472 57 S N -0.076 115.800 115.700 0.295 0.000 2.767 57 S HA 0.343 4.813 4.470 -0.001 0.000 0.300 57 S C 0.775 175.341 174.600 -0.057 0.000 1.123 57 S CA -0.850 57.424 58.200 0.124 0.000 0.992 57 S CB 1.672 64.938 63.200 0.110 0.000 1.138 57 S HN 0.774 nan 8.310 nan 0.000 0.550 58 K N 0.902 121.217 120.400 -0.142 0.000 2.211 58 K HA -0.152 4.168 4.320 -0.001 0.000 0.204 58 K C 0.526 176.869 176.600 -0.428 0.000 1.047 58 K CA 1.645 57.757 56.287 -0.291 0.000 0.935 58 K CB -0.135 32.252 32.500 -0.187 0.000 0.728 58 K HN 0.634 nan 8.250 nan 0.000 0.452 59 D N -1.784 118.474 120.400 -0.237 0.000 2.395 59 D HA -0.072 4.567 4.640 -0.001 0.000 0.226 59 D C -0.432 175.850 176.300 -0.030 0.000 1.146 59 D CA -0.250 53.666 54.000 -0.141 0.000 0.830 59 D CB -0.699 40.084 40.800 -0.028 0.000 0.958 59 D HN 0.359 nan 8.370 nan 0.000 0.501 60 W N 0.617 121.884 121.300 -0.056 0.000 2.902 60 W HA -0.282 4.378 4.660 -0.001 0.000 0.278 60 W C 0.228 176.507 176.519 -0.399 0.000 1.066 60 W CA 0.556 57.748 57.345 -0.256 0.000 0.570 60 W CB -2.646 26.584 29.460 -0.384 0.000 2.092 60 W HN 0.196 nan 8.180 nan 0.000 1.423 61 S N 0.315 115.982 115.700 -0.055 0.000 2.545 61 S HA 0.631 5.101 4.470 -0.001 0.000 0.275 61 S C -0.141 174.327 174.600 -0.221 0.000 1.299 61 S CA -0.846 57.282 58.200 -0.120 0.000 1.048 61 S CB 0.876 64.077 63.200 0.001 0.000 0.938 61 S HN 0.058 nan 8.310 nan 0.000 0.496 62 F N 1.712 121.480 119.950 -0.303 0.000 2.378 62 F HA 0.537 5.063 4.527 -0.000 0.000 0.319 62 F C 0.342 175.874 175.800 -0.446 0.000 1.155 62 F CA -0.613 57.090 58.000 -0.494 0.000 1.157 62 F CB 0.516 38.988 39.000 -0.879 0.000 1.252 62 F HN 0.759 nan 8.300 nan 0.000 0.550 63 Y N -0.812 119.516 120.300 0.046 0.000 2.562 63 Y HA 0.834 5.384 4.550 -0.001 0.000 0.345 63 Y C -1.960 174.105 175.900 0.275 0.000 1.045 63 Y CA -1.844 56.340 58.100 0.141 0.000 1.028 63 Y CB 1.238 39.767 38.460 0.116 0.000 1.297 63 Y HN 0.479 nan 8.280 nan 0.000 0.463 64 L N 3.441 124.965 121.223 0.502 0.000 2.482 64 L HA 0.475 4.814 4.340 -0.001 0.000 0.263 64 L C -1.732 175.402 176.870 0.440 0.000 0.957 64 L CA -1.038 54.038 54.840 0.393 0.000 0.836 64 L CB 2.542 44.812 42.059 0.352 0.000 1.324 64 L HN 0.735 nan 8.230 nan 0.000 0.406 65 L N 2.750 124.184 121.223 0.352 0.000 2.307 65 L HA 0.542 4.882 4.340 -0.001 0.000 0.284 65 L C -1.345 175.675 176.870 0.250 0.000 1.023 65 L CA -0.004 55.058 54.840 0.370 0.000 0.810 65 L CB 1.059 43.277 42.059 0.265 0.000 1.231 65 L HN 0.286 nan 8.230 nan 0.000 0.423 66 Y N 5.174 125.656 120.300 0.304 0.000 2.409 66 Y HA 0.648 5.197 4.550 -0.001 0.000 0.339 66 Y C -0.827 175.238 175.900 0.275 0.000 1.033 66 Y CA -0.306 57.950 58.100 0.260 0.000 1.094 66 Y CB 1.729 40.242 38.460 0.089 0.000 1.210 66 Y HN 0.594 nan 8.280 nan 0.000 0.456 67 Y N -0.920 119.457 120.300 0.127 0.000 2.480 67 Y HA 0.647 5.197 4.550 -0.001 0.000 0.329 67 Y C -1.040 174.921 175.900 0.101 0.000 1.127 67 Y CA -1.056 57.070 58.100 0.043 0.000 1.037 67 Y CB 1.554 40.008 38.460 -0.011 0.000 1.320 67 Y HN 0.532 nan 8.280 nan 0.000 0.446 68 T N 1.378 115.976 114.554 0.074 0.000 2.916 68 T HA 0.371 4.721 4.350 -0.001 0.000 0.292 68 T C -1.161 173.655 174.700 0.193 0.000 1.055 68 T CA -0.570 61.567 62.100 0.061 0.000 1.009 68 T CB 1.777 70.624 68.868 -0.034 0.000 1.118 68 T HN 0.845 nan 8.240 nan 0.000 0.497 69 E N 1.484 121.743 120.200 0.099 0.000 2.343 69 E HA 0.611 4.961 4.350 -0.001 0.000 0.269 69 E C -0.736 175.872 176.600 0.014 0.000 1.047 69 E CA -0.417 55.860 56.400 -0.206 0.000 0.874 69 E CB 0.542 30.012 29.700 -0.383 0.000 1.033 69 E HN 0.506 nan 8.360 nan 0.000 0.409 70 F N -0.828 118.922 119.950 -0.333 0.000 2.807 70 F HA 0.454 4.980 4.527 -0.001 0.000 0.316 70 F C -1.658 173.995 175.800 -0.245 0.000 1.162 70 F CA -0.946 56.894 58.000 -0.266 0.000 0.910 70 F CB 1.465 40.230 39.000 -0.392 0.000 1.314 70 F HN 0.176 nan 8.300 nan 0.000 0.454 71 T N 2.880 117.024 114.554 -0.684 0.000 2.892 71 T HA 0.416 4.765 4.350 -0.001 0.000 0.311 71 T C -2.907 171.439 174.700 -0.590 0.000 1.033 71 T CA -1.288 60.407 62.100 -0.674 0.000 0.991 71 T CB 1.326 70.031 68.868 -0.272 0.000 0.981 71 T HN 0.333 nan 8.240 nan 0.000 0.457 72 P HA 0.126 nan 4.420 nan 0.000 0.262 72 P C -0.065 177.263 177.300 0.045 0.000 1.182 72 P CA 0.031 63.058 63.100 -0.122 0.000 0.761 72 P CB 0.207 31.943 31.700 0.060 0.000 0.795 73 T N -1.281 113.393 114.554 0.200 0.000 2.885 73 T HA 0.247 4.596 4.350 -0.001 0.000 0.285 73 T C 0.947 175.746 174.700 0.164 0.000 1.019 73 T CA -0.839 61.347 62.100 0.144 0.000 1.010 73 T CB 1.779 70.724 68.868 0.129 0.000 1.022 73 T HN 0.417 nan 8.240 nan 0.000 0.466 74 E N 0.904 121.167 120.200 0.105 0.000 2.209 74 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 74 E C 1.308 177.965 176.600 0.094 0.000 0.993 74 E CA 1.234 57.688 56.400 0.091 0.000 0.819 74 E CB 0.112 29.846 29.700 0.057 0.000 0.745 74 E HN 0.654 nan 8.360 nan 0.000 0.477 75 K N -0.160 120.296 120.400 0.093 0.000 2.350 75 K HA 0.043 4.362 4.320 -0.001 0.000 0.196 75 K C -0.009 176.636 176.600 0.076 0.000 1.084 75 K CA -0.163 56.167 56.287 0.071 0.000 0.967 75 K CB 0.480 33.008 32.500 0.045 0.000 0.950 75 K HN -0.013 nan 8.250 nan 0.000 0.512 76 D N 2.579 123.042 120.400 0.105 0.000 2.425 76 D HA 0.028 4.668 4.640 -0.001 0.000 0.247 76 D C -0.459 175.879 176.300 0.064 0.000 1.147 76 D CA 0.611 54.633 54.000 0.037 0.000 0.879 76 D CB 0.848 41.673 40.800 0.042 0.000 1.179 76 D HN 0.055 nan 8.370 nan 0.000 0.456 77 E N 1.540 121.691 120.200 -0.080 0.000 2.175 77 E HA 0.331 4.681 4.350 -0.001 0.000 0.278 77 E C -0.740 175.761 176.600 -0.164 0.000 0.969 77 E CA -0.582 55.824 56.400 0.011 0.000 0.796 77 E CB 1.195 30.906 29.700 0.019 0.000 1.104 77 E HN 0.354 nan 8.360 nan 0.000 0.395 78 Y N 0.638 121.062 120.300 0.206 0.000 2.524 78 Y HA 0.721 5.271 4.550 -0.001 0.000 0.344 78 Y C 0.169 176.152 175.900 0.138 0.000 1.012 78 Y CA -0.668 57.505 58.100 0.122 0.000 1.068 78 Y CB 2.233 40.711 38.460 0.029 0.000 1.249 78 Y HN 0.616 nan 8.280 nan 0.000 0.468 79 A N 0.218 123.161 122.820 0.205 0.000 2.536 79 A HA 0.695 5.015 4.320 -0.001 0.000 0.293 79 A C -1.986 175.636 177.584 0.063 0.000 1.119 79 A CA -0.718 51.404 52.037 0.142 0.000 0.654 79 A CB 1.077 20.135 19.000 0.096 0.000 1.291 79 A HN 0.788 nan 8.150 nan 0.000 0.439 80 c N 0.252 118.878 118.600 0.044 0.000 2.441 80 c HA 0.820 5.389 4.570 -0.001 0.000 0.318 80 c C -0.123 173.950 174.090 -0.029 0.000 1.222 80 c CA -0.441 55.882 56.329 -0.010 0.000 1.474 80 c CB 0.704 43.213 42.510 -0.001 0.000 2.125 80 c HN 0.851 nan 8.230 nan 0.000 0.479 81 R N 4.351 124.808 120.500 -0.071 0.000 2.265 81 R HA 0.743 5.083 4.340 -0.001 0.000 0.328 81 R C -1.561 174.667 176.300 -0.120 0.000 0.969 81 R CA -0.262 55.793 56.100 -0.075 0.000 0.832 81 R CB 1.127 31.386 30.300 -0.069 0.000 1.139 81 R HN 0.646 nan 8.270 nan 0.000 0.457 82 V N 4.364 124.218 119.914 -0.100 0.000 2.487 82 V HA 0.354 4.473 4.120 -0.001 0.000 0.298 82 V C -0.642 175.401 176.094 -0.086 0.000 1.028 82 V CA -0.968 61.254 62.300 -0.129 0.000 0.860 82 V CB 1.763 33.507 31.823 -0.133 0.000 0.991 82 V HN 0.732 nan 8.190 nan 0.000 0.427 83 N N 2.623 121.270 118.700 -0.089 0.000 2.321 83 N HA 0.561 5.301 4.740 -0.001 0.000 0.299 83 N C -1.113 174.403 175.510 0.009 0.000 1.048 83 N CA -0.412 52.614 53.050 -0.040 0.000 0.836 83 N CB 1.416 39.872 38.487 -0.051 0.000 1.269 83 N HN 0.899 nan 8.380 nan 0.000 0.486 84 H N 1.964 120.980 119.070 -0.089 0.000 3.014 84 H HA 0.184 4.739 4.556 -0.001 0.000 0.337 84 H C -0.171 175.141 175.328 -0.027 0.000 1.320 84 H CA -0.566 55.436 56.048 -0.077 0.000 1.128 84 H CB 1.537 31.238 29.762 -0.101 0.000 1.862 84 H HN 0.302 nan 8.280 nan 0.000 0.536 85 V N 2.221 121.810 119.914 -0.541 0.000 2.407 85 V HA -0.200 3.919 4.120 -0.001 0.000 0.248 85 V C 2.181 178.234 176.094 -0.067 0.000 1.055 85 V CA 2.946 65.087 62.300 -0.265 0.000 1.049 85 V CB -0.578 31.070 31.823 -0.292 0.000 0.662 85 V HN 0.915 nan 8.190 nan 0.000 0.455 86 T N -1.765 112.832 114.554 0.071 0.000 3.155 86 T HA 0.070 4.420 4.350 -0.001 0.000 0.264 86 T C 0.515 175.281 174.700 0.109 0.000 1.160 86 T CA 0.416 62.604 62.100 0.148 0.000 1.075 86 T CB -0.548 68.475 68.868 0.259 0.000 0.921 86 T HN 0.355 nan 8.240 nan 0.000 0.533 87 L N 2.435 123.709 121.223 0.085 0.000 2.324 87 L HA 0.343 4.682 4.340 -0.001 0.000 0.274 87 L C 1.493 178.376 176.870 0.022 0.000 1.012 87 L CA -0.681 54.193 54.840 0.055 0.000 0.859 87 L CB 1.521 43.616 42.059 0.061 0.000 1.224 87 L HN 0.211 nan 8.230 nan 0.000 0.429 88 S N 1.959 117.670 115.700 0.018 0.000 2.440 88 S HA -0.183 4.286 4.470 -0.001 0.000 0.240 88 S C 0.487 175.087 174.600 0.001 0.000 1.014 88 S CA 0.911 59.115 58.200 0.007 0.000 0.980 88 S CB -0.306 62.900 63.200 0.009 0.000 0.775 88 S HN 0.770 nan 8.310 nan 0.000 0.499 89 Q N -1.426 118.376 119.800 0.003 0.000 2.633 89 Q HA 0.585 4.924 4.340 -0.001 0.000 0.289 89 Q C -3.588 172.410 176.000 -0.004 0.000 0.940 89 Q CA -2.386 53.414 55.803 -0.004 0.000 0.785 89 Q CB 0.315 29.051 28.738 -0.003 0.000 1.467 89 Q HN -0.062 nan 8.270 nan 0.000 0.401 90 P HA 0.004 nan 4.420 nan 0.000 0.264 90 P C -1.283 176.009 177.300 -0.012 0.000 1.193 90 P CA 0.139 63.228 63.100 -0.019 0.000 0.763 90 P CB 0.440 32.124 31.700 -0.028 0.000 0.810 91 K N 3.948 124.341 120.400 -0.013 0.000 2.211 91 K HA 0.420 4.740 4.320 -0.001 0.000 0.275 91 K C -0.675 175.920 176.600 -0.008 0.000 1.024 91 K CA -0.487 55.797 56.287 -0.004 0.000 0.887 91 K CB 0.488 32.989 32.500 0.002 0.000 1.084 91 K HN 0.417 nan 8.250 nan 0.000 0.463 92 I N 5.246 125.817 120.570 0.003 0.000 2.355 92 I HA 0.195 4.364 4.170 -0.001 0.000 0.288 92 I C -0.717 175.417 176.117 0.029 0.000 0.999 92 I CA -1.099 60.206 61.300 0.008 0.000 1.163 92 I CB 1.813 39.817 38.000 0.006 0.000 1.316 92 I HN 0.313 nan 8.210 nan 0.000 0.454 93 V N 7.242 127.181 119.914 0.042 0.000 2.370 93 V HA 0.262 4.382 4.120 -0.001 0.000 0.283 93 V C 0.098 176.254 176.094 0.104 0.000 1.023 93 V CA -0.895 61.448 62.300 0.071 0.000 0.857 93 V CB 1.399 33.273 31.823 0.085 0.000 0.985 93 V HN 0.642 nan 8.190 nan 0.000 0.443 94 K N 4.009 124.476 120.400 0.111 0.000 2.234 94 K HA 0.232 4.551 4.320 -0.001 0.000 0.282 94 K C -0.387 176.347 176.600 0.223 0.000 1.039 94 K CA -0.533 55.845 56.287 0.153 0.000 0.928 94 K CB 1.042 33.608 32.500 0.110 0.000 1.039 94 K HN 0.639 nan 8.250 nan 0.000 0.470 95 W N 3.677 125.030 121.300 0.088 0.000 2.293 95 W HA -0.082 4.578 4.660 -0.001 0.000 0.342 95 W C -0.301 176.285 176.519 0.111 0.000 1.274 95 W CA 0.646 58.050 57.345 0.100 0.000 1.290 95 W CB 0.348 29.869 29.460 0.100 0.000 1.176 95 W HN 0.558 nan 8.180 nan 0.000 0.570 96 D N 4.953 125.072 120.400 -0.468 0.000 2.473 96 D HA 0.231 4.870 4.640 -0.001 0.000 0.253 96 D C 1.150 176.981 176.300 -0.782 0.000 1.233 96 D CA -0.436 53.269 54.000 -0.492 0.000 0.908 96 D CB 0.826 41.522 40.800 -0.173 0.000 1.170 96 D HN 0.524 nan 8.370 nan 0.000 0.558 97 R N 1.585 121.508 120.500 -0.963 0.000 2.159 97 R HA -0.168 4.172 4.340 -0.001 0.000 0.249 97 R C 0.900 177.024 176.300 -0.295 0.000 1.136 97 R CA 1.366 57.032 56.100 -0.725 0.000 0.951 97 R CB -0.064 29.979 30.300 -0.430 0.000 0.876 97 R HN 0.529 nan 8.270 nan 0.000 0.440 98 D N 0.000 120.275 120.400 -0.208 0.000 6.856 98 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 98 D CA 0.000 53.942 54.000 -0.097 0.000 0.868 98 D CB 0.000 40.757 40.800 -0.071 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683