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 4upj_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTLEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.975 177.300 -0.541 0.000 1.155 1 P CA 0.000 62.868 63.100 -0.387 0.000 0.800 1 P CB 0.000 31.358 31.700 -0.570 0.000 0.726 2 Q N 1.585 121.196 119.800 -0.314 0.000 2.315 2 Q HA 0.314 4.654 4.340 0.001 0.000 0.289 2 Q C -1.190 174.615 176.000 -0.325 0.000 1.044 2 Q CA 0.967 56.663 55.803 -0.177 0.000 0.920 2 Q CB 0.219 28.905 28.738 -0.088 0.000 1.214 2 Q HN 0.294 nan 8.270 nan 0.000 0.392 3 F N 2.520 122.485 119.950 0.026 0.000 2.311 3 F HA 0.288 4.815 4.527 0.001 0.000 0.371 3 F C 0.176 175.992 175.800 0.027 0.000 1.083 3 F CA -0.502 57.513 58.000 0.025 0.000 1.113 3 F CB 1.415 40.421 39.000 0.010 0.000 1.349 3 F HN 0.407 nan 8.300 nan 0.000 0.470 4 S N 3.676 119.499 115.700 0.204 0.000 2.505 4 S HA 0.289 4.760 4.470 0.001 0.000 0.276 4 S C 0.989 175.681 174.600 0.153 0.000 1.274 4 S CA -0.517 57.806 58.200 0.203 0.000 1.053 4 S CB 0.379 63.779 63.200 0.334 0.000 0.919 4 S HN 0.641 nan 8.310 nan 0.000 0.490 5 L N 4.915 126.095 121.223 -0.072 0.000 2.660 5 L HA 0.108 4.448 4.340 0.001 0.000 0.238 5 L C 0.883 177.609 176.870 -0.239 0.000 1.161 5 L CA 0.014 54.764 54.840 -0.150 0.000 0.937 5 L CB -0.360 41.571 42.059 -0.213 0.000 1.122 5 L HN 0.781 nan 8.230 nan 0.000 0.435 6 W N 0.399 121.728 121.300 0.047 0.000 2.425 6 W HA -0.066 4.593 4.660 -0.001 0.000 0.277 6 W C 1.460 177.997 176.519 0.029 0.000 1.231 6 W CA 0.417 57.781 57.345 0.031 0.000 1.248 6 W CB 0.270 29.747 29.460 0.028 0.000 1.117 6 W HN -0.026 nan 8.180 nan 0.000 0.568 7 K N 0.982 121.519 120.400 0.228 0.000 2.292 7 K HA 0.260 4.581 4.320 0.001 0.000 0.257 7 K C -0.013 176.637 176.600 0.082 0.000 0.940 7 K CA -0.889 55.487 56.287 0.149 0.000 0.811 7 K CB 1.136 33.731 32.500 0.160 0.000 1.120 7 K HN -0.289 nan 8.250 nan 0.000 0.428 8 R N 4.508 125.029 120.500 0.035 0.000 2.523 8 R HA -0.016 4.325 4.340 0.001 0.000 0.281 8 R C -1.794 174.481 176.300 -0.042 0.000 0.969 8 R CA -0.607 55.482 56.100 -0.018 0.000 1.093 8 R CB 0.356 30.642 30.300 -0.023 0.000 0.917 8 R HN 0.362 nan 8.270 nan 0.000 0.408 9 P HA 0.029 nan 4.420 nan 0.000 0.235 9 P C -0.899 176.236 177.300 -0.275 0.000 1.765 9 P CA 0.061 62.976 63.100 -0.309 0.000 1.034 9 P CB 0.137 31.559 31.700 -0.463 0.000 1.984 10 V N 2.457 122.289 119.914 -0.136 0.000 2.472 10 V HA 0.435 4.555 4.120 0.001 0.000 0.290 10 V C 0.533 176.586 176.094 -0.069 0.000 1.037 10 V CA -0.585 61.646 62.300 -0.114 0.000 0.908 10 V CB 2.168 33.947 31.823 -0.074 0.000 0.985 10 V HN 0.176 nan 8.190 nan 0.000 0.454 11 V N 3.723 123.572 119.914 -0.108 0.000 3.159 11 V HA 0.643 4.763 4.120 0.001 0.000 0.308 11 V C -0.314 175.696 176.094 -0.139 0.000 1.190 11 V CA -0.236 62.027 62.300 -0.062 0.000 1.037 11 V CB 3.205 35.027 31.823 -0.003 0.000 1.060 11 V HN 0.919 nan 8.190 nan 0.000 0.437 12 T N 3.816 118.293 114.554 -0.129 0.000 2.767 12 T HA 0.832 5.182 4.350 0.001 0.000 0.284 12 T C -0.224 174.321 174.700 -0.259 0.000 0.973 12 T CA 0.276 62.250 62.100 -0.210 0.000 0.996 12 T CB 1.215 69.958 68.868 -0.209 0.000 0.927 12 T HN 1.169 nan 8.240 nan 0.000 0.456 13 A N 2.729 125.365 122.820 -0.307 0.000 2.435 13 A HA 0.833 5.153 4.320 0.001 0.000 0.296 13 A C -1.842 175.571 177.584 -0.285 0.000 1.147 13 A CA -0.811 51.096 52.037 -0.218 0.000 0.775 13 A CB 1.133 20.095 19.000 -0.062 0.000 1.340 13 A HN 0.761 nan 8.150 nan 0.000 0.427 14 Y N 0.129 120.467 120.300 0.064 0.000 2.328 14 Y HA 0.503 5.054 4.550 0.002 0.000 0.333 14 Y C -0.125 175.822 175.900 0.079 0.000 0.958 14 Y CA -0.399 57.731 58.100 0.050 0.000 1.167 14 Y CB 1.488 39.971 38.460 0.039 0.000 1.151 14 Y HN 0.411 nan 8.280 nan 0.000 0.470 15 I N 4.490 125.182 120.570 0.204 0.000 2.313 15 I HA 0.167 4.338 4.170 0.001 0.000 0.286 15 I C -0.238 175.939 176.117 0.100 0.000 1.091 15 I CA -0.261 61.130 61.300 0.153 0.000 1.216 15 I CB 0.514 38.591 38.000 0.128 0.000 1.434 15 I HN 0.651 nan 8.210 nan 0.000 0.487 16 E N 4.705 124.957 120.200 0.087 0.000 2.340 16 E HA -0.236 4.114 4.350 0.001 0.000 0.240 16 E C 1.075 177.701 176.600 0.044 0.000 1.154 16 E CA 0.887 57.313 56.400 0.044 0.000 0.717 16 E CB -1.239 28.468 29.700 0.011 0.000 1.250 16 E HN 1.154 nan 8.360 nan 0.000 0.386 17 G N -0.082 108.758 108.800 0.066 0.000 2.304 17 G HA2 -0.387 3.573 3.960 0.001 0.000 0.252 17 G HA3 -0.387 3.573 3.960 0.001 0.000 0.252 17 G C 0.230 175.211 174.900 0.136 0.000 1.014 17 G CA 0.741 45.860 45.100 0.031 0.000 0.619 17 G HN 0.456 nan 8.290 nan 0.000 0.525 18 Q N 1.566 121.451 119.800 0.141 0.000 2.279 18 Q HA 0.549 4.889 4.340 0.001 0.000 0.256 18 Q C -2.686 173.418 176.000 0.172 0.000 0.937 18 Q CA -2.092 53.791 55.803 0.133 0.000 0.933 18 Q CB 2.161 30.933 28.738 0.056 0.000 1.189 18 Q HN 0.375 nan 8.270 nan 0.000 0.417 19 P HA 0.191 nan 4.420 nan 0.000 0.279 19 P C -0.778 176.472 177.300 -0.084 0.000 1.239 19 P CA -0.272 62.797 63.100 -0.051 0.000 0.789 19 P CB 1.350 33.002 31.700 -0.080 0.000 0.933 20 V N 2.224 122.046 119.914 -0.153 0.000 3.012 20 V HA 0.291 4.412 4.120 0.001 0.000 0.307 20 V C -0.037 175.932 176.094 -0.209 0.000 1.166 20 V CA -0.770 61.444 62.300 -0.144 0.000 0.974 20 V CB 2.391 34.139 31.823 -0.125 0.000 1.040 20 V HN 0.474 nan 8.190 nan 0.000 0.428 21 E N 1.972 122.063 120.200 -0.182 0.000 2.200 21 E HA 0.576 4.926 4.350 0.001 0.000 0.283 21 E C -0.864 175.586 176.600 -0.250 0.000 1.015 21 E CA -0.260 56.023 56.400 -0.194 0.000 0.819 21 E CB 2.051 31.672 29.700 -0.132 0.000 1.081 21 E HN 0.624 nan 8.360 nan 0.000 0.397 22 V N 0.982 120.691 119.914 -0.342 0.000 3.001 22 V HA 0.569 4.689 4.120 0.001 0.000 0.314 22 V C -0.857 175.055 176.094 -0.302 0.000 1.099 22 V CA -1.233 60.811 62.300 -0.426 0.000 0.989 22 V CB 1.745 32.987 31.823 -0.970 0.000 1.040 22 V HN 0.472 nan 8.190 nan 0.000 0.434 23 L N 3.285 124.377 121.223 -0.218 0.000 2.282 23 L HA 0.582 4.922 4.340 0.001 0.000 0.288 23 L C -0.410 176.393 176.870 -0.112 0.000 1.033 23 L CA -0.311 54.437 54.840 -0.153 0.000 0.807 23 L CB 1.070 43.065 42.059 -0.107 0.000 1.209 23 L HN 0.725 nan 8.230 nan 0.000 0.423 24 L N 5.105 126.238 121.223 -0.150 0.000 2.325 24 L HA 0.291 4.632 4.340 0.001 0.000 0.284 24 L C -0.286 176.530 176.870 -0.091 0.000 1.089 24 L CA 0.031 54.808 54.840 -0.105 0.000 0.836 24 L CB 0.299 42.215 42.059 -0.238 0.000 1.184 24 L HN 0.587 nan 8.230 nan 0.000 0.444 25 D N 2.374 122.756 120.400 -0.030 0.000 2.461 25 D HA 0.102 4.742 4.640 0.001 0.000 0.240 25 D C 1.123 177.408 176.300 -0.026 0.000 1.094 25 D CA -0.249 53.730 54.000 -0.034 0.000 0.868 25 D CB 1.651 42.441 40.800 -0.017 0.000 1.062 25 D HN 0.597 nan 8.370 nan 0.000 0.530 26 T N -0.195 114.336 114.554 -0.037 0.000 3.113 26 T HA 0.031 4.382 4.350 0.001 0.000 0.263 26 T C 1.617 176.301 174.700 -0.026 0.000 1.143 26 T CA 0.541 62.624 62.100 -0.029 0.000 1.090 26 T CB 0.238 69.086 68.868 -0.032 0.000 0.922 26 T HN 0.308 nan 8.240 nan 0.000 0.521 27 G N 0.737 109.519 108.800 -0.029 0.000 2.744 27 G HA2 0.493 4.454 3.960 0.001 0.000 0.211 27 G HA3 0.493 4.454 3.960 0.001 0.000 0.211 27 G C 0.548 175.434 174.900 -0.025 0.000 1.146 27 G CA 0.064 45.147 45.100 -0.028 0.000 0.787 27 G HN 0.790 nan 8.290 nan 0.000 0.534 28 A N 0.604 123.412 122.820 -0.020 0.000 2.301 28 A HA 0.537 4.858 4.320 0.001 0.000 0.298 28 A C 0.557 178.135 177.584 -0.011 0.000 1.185 28 A CA -0.395 51.633 52.037 -0.015 0.000 0.830 28 A CB 0.811 19.807 19.000 -0.007 0.000 1.112 28 A HN 0.053 nan 8.150 nan 0.000 0.508 29 D N 0.634 121.028 120.400 -0.010 0.000 2.194 29 D HA 0.013 4.654 4.640 0.001 0.000 0.204 29 D C -0.013 176.282 176.300 -0.008 0.000 0.964 29 D CA 1.288 55.283 54.000 -0.008 0.000 0.846 29 D CB 0.213 41.011 40.800 -0.003 0.000 0.962 29 D HN 0.603 nan 8.370 nan 0.000 0.490 30 D N -0.451 119.948 120.400 -0.002 0.000 2.414 30 D HA 0.390 5.030 4.640 0.001 0.000 0.241 30 D C -0.456 175.853 176.300 0.015 0.000 1.008 30 D CA -0.451 53.550 54.000 0.003 0.000 1.001 30 D CB 1.793 42.601 40.800 0.013 0.000 1.277 30 D HN -0.261 nan 8.370 nan 0.000 0.538 31 S N 0.225 115.939 115.700 0.022 0.000 2.482 31 S HA 0.649 5.119 4.470 0.001 0.000 0.303 31 S C -0.226 174.431 174.600 0.095 0.000 1.091 31 S CA -0.727 57.518 58.200 0.075 0.000 1.057 31 S CB 1.243 64.458 63.200 0.025 0.000 1.031 31 S HN 0.428 nan 8.310 nan 0.000 0.485 32 I N 3.232 123.870 120.570 0.114 0.000 2.571 32 I HA 0.702 4.872 4.170 0.001 0.000 0.289 32 I C -1.472 174.696 176.117 0.085 0.000 1.115 32 I CA -0.883 60.470 61.300 0.090 0.000 1.045 32 I CB 1.377 39.409 38.000 0.053 0.000 1.238 32 I HN 0.512 nan 8.210 nan 0.000 0.424 33 V N 4.145 124.108 119.914 0.082 0.000 2.709 33 V HA 0.967 5.087 4.120 0.001 0.000 0.308 33 V C -0.187 175.923 176.094 0.026 0.000 1.062 33 V CA -0.308 62.021 62.300 0.048 0.000 0.901 33 V CB 1.209 33.071 31.823 0.065 0.000 1.003 33 V HN 0.906 nan 8.190 nan 0.000 0.425 34 A N 3.087 125.908 122.820 0.003 0.000 2.295 34 A HA 0.852 5.173 4.320 0.001 0.000 0.318 34 A C 1.273 178.850 177.584 -0.011 0.000 1.134 34 A CA 0.090 52.126 52.037 -0.002 0.000 0.827 34 A CB 0.758 19.753 19.000 -0.008 0.000 1.136 34 A HN 2.808 nan 8.150 nan 0.000 0.493 35 G N -0.120 108.673 108.800 -0.011 0.000 2.176 35 G HA2 -0.188 3.772 3.960 0.001 0.000 0.253 35 G HA3 -0.188 3.772 3.960 0.001 0.000 0.253 35 G C 0.158 175.046 174.900 -0.021 0.000 0.979 35 G CA 0.441 45.532 45.100 -0.016 0.000 0.641 35 G HN 1.770 nan 8.290 nan 0.000 0.530 36 I N -2.548 118.006 120.570 -0.027 0.000 2.525 36 I HA 0.795 4.966 4.170 0.001 0.000 0.301 36 I C -0.383 175.694 176.117 -0.067 0.000 0.992 36 I CA -1.270 60.006 61.300 -0.041 0.000 1.162 36 I CB 1.685 39.660 38.000 -0.042 0.000 1.332 36 I HN -0.190 nan 8.210 nan 0.000 0.458 37 E N 5.578 125.738 120.200 -0.067 0.000 2.014 37 E HA 0.305 4.655 4.350 0.001 0.000 0.275 37 E C 0.196 176.715 176.600 -0.134 0.000 0.997 37 E CA -0.149 56.205 56.400 -0.076 0.000 0.804 37 E CB 1.948 31.629 29.700 -0.032 0.000 1.090 37 E HN 0.737 nan 8.360 nan 0.000 0.401 38 L N 1.244 122.294 121.223 -0.289 0.000 2.463 38 L HA 0.227 4.568 4.340 0.001 0.000 0.219 38 L C 1.123 177.830 176.870 -0.272 0.000 1.088 38 L CA 0.436 55.016 54.840 -0.433 0.000 0.849 38 L CB 0.274 41.760 42.059 -0.955 0.000 1.012 38 L HN 0.667 nan 8.230 nan 0.000 0.468 39 G N -0.368 108.388 108.800 -0.073 0.000 2.293 39 G HA2 -0.166 3.794 3.960 0.001 0.000 0.282 39 G HA3 -0.166 3.794 3.960 0.001 0.000 0.282 39 G C -0.796 174.376 174.900 0.453 0.000 1.299 39 G CA -0.466 44.739 45.100 0.176 0.000 1.018 39 G HN -0.066 nan 8.290 nan 0.000 0.478 40 N N 0.375 119.295 118.700 0.367 0.000 2.214 40 N HA 0.142 4.883 4.740 0.001 0.000 0.214 40 N C 0.267 175.823 175.510 0.077 0.000 1.132 40 N CA -0.023 53.221 53.050 0.322 0.000 0.856 40 N CB 0.367 38.948 38.487 0.156 0.000 1.020 40 N HN 0.440 nan 8.380 nan 0.000 0.509 41 N N 0.916 119.737 118.700 0.203 0.000 3.234 41 N HA 0.118 4.858 4.740 0.001 0.000 0.272 41 N C -1.017 174.441 175.510 -0.087 0.000 1.254 41 N CA -0.441 52.621 53.050 0.019 0.000 1.087 41 N CB 0.169 38.720 38.487 0.106 0.000 1.356 41 N HN 0.228 nan 8.380 nan 0.000 0.511 42 Y N -1.744 118.417 120.300 -0.231 0.000 2.773 42 Y HA 0.792 5.343 4.550 0.001 0.000 0.323 42 Y C -0.262 175.476 175.900 -0.271 0.000 1.183 42 Y CA -1.635 56.157 58.100 -0.512 0.000 1.144 42 Y CB 1.158 39.182 38.460 -0.728 0.000 1.340 42 Y HN -0.098 nan 8.280 nan 0.000 0.531 43 S N 1.172 116.887 115.700 0.025 0.000 2.652 43 S HA 0.491 4.962 4.470 0.001 0.000 0.273 43 S C -3.326 171.312 174.600 0.063 0.000 1.172 43 S CA -1.186 57.029 58.200 0.025 0.000 1.009 43 S CB 0.947 64.119 63.200 -0.046 0.000 1.094 43 S HN 0.449 nan 8.310 nan 0.000 0.471 44 P HA 0.262 nan 4.420 nan 0.000 0.264 44 P C -0.677 176.640 177.300 0.028 0.000 1.193 44 P CA 0.067 63.200 63.100 0.055 0.000 0.763 44 P CB 0.427 32.164 31.700 0.061 0.000 0.810 45 K N 2.483 122.897 120.400 0.023 0.000 2.495 45 K HA 0.590 4.910 4.320 0.001 0.000 0.268 45 K C -0.774 175.852 176.600 0.044 0.000 1.008 45 K CA -0.776 55.528 56.287 0.028 0.000 0.882 45 K CB 2.024 34.539 32.500 0.024 0.000 1.443 45 K HN 0.252 nan 8.250 nan 0.000 0.447 46 I N 1.485 122.093 120.570 0.064 0.000 2.509 46 I HA 0.361 4.531 4.170 0.001 0.000 0.293 46 I C -0.604 175.597 176.117 0.141 0.000 1.020 46 I CA -0.930 60.436 61.300 0.110 0.000 1.088 46 I CB 1.828 39.897 38.000 0.116 0.000 1.267 46 I HN 0.227 nan 8.210 nan 0.000 0.430 47 V N 5.200 125.201 119.914 0.145 0.000 2.531 47 V HA 0.834 4.955 4.120 0.001 0.000 0.301 47 V C -0.116 175.990 176.094 0.021 0.000 1.034 47 V CA -0.243 62.112 62.300 0.091 0.000 0.865 47 V CB 1.814 33.656 31.823 0.032 0.000 0.995 47 V HN 0.871 nan 8.190 nan 0.000 0.424 48 G N 4.606 113.341 108.800 -0.107 0.000 2.329 48 G HA2 0.616 4.576 3.960 0.001 0.000 0.309 48 G HA3 0.616 4.576 3.960 0.001 0.000 0.309 48 G C 0.155 174.745 174.900 -0.517 0.000 1.110 48 G CA 0.147 44.748 45.100 -0.832 0.000 0.923 48 G HN 1.266 nan 8.290 nan 0.000 0.430 49 G N 1.004 109.504 108.800 -0.500 0.000 2.568 49 G HA2 0.391 4.351 3.960 0.001 0.000 0.293 49 G HA3 0.391 4.351 3.960 0.001 0.000 0.293 49 G C 0.795 175.530 174.900 -0.275 0.000 1.347 49 G CA -0.614 44.320 45.100 -0.276 0.000 1.039 49 G HN 0.468 nan 8.290 nan 0.000 0.523 50 I N 0.154 120.626 120.570 -0.164 0.000 2.493 50 I HA 0.081 4.251 4.170 0.001 0.000 0.254 50 I C 2.291 178.343 176.117 -0.109 0.000 1.160 50 I CA 1.601 62.829 61.300 -0.120 0.000 1.445 50 I CB -0.181 37.772 38.000 -0.078 0.000 1.086 50 I HN 0.447 nan 8.210 nan 0.000 0.433 51 G N -0.854 107.878 108.800 -0.113 0.000 3.020 51 G HA2 0.549 4.510 3.960 0.001 0.000 0.217 51 G HA3 0.549 4.510 3.960 0.001 0.000 0.217 51 G C 0.629 175.486 174.900 -0.073 0.000 1.144 51 G CA 0.439 45.494 45.100 -0.074 0.000 0.760 51 G HN 0.721 nan 8.290 nan 0.000 0.548 52 G N -0.977 107.726 108.800 -0.161 0.000 2.343 52 G HA2 0.359 4.319 3.960 0.001 0.000 0.289 52 G HA3 0.359 4.319 3.960 0.001 0.000 0.289 52 G C -1.729 172.979 174.900 -0.320 0.000 1.295 52 G CA -1.110 43.922 45.100 -0.114 0.000 0.869 52 G HN 0.059 nan 8.290 nan 0.000 0.522 53 F N 0.533 120.482 119.950 -0.001 0.000 2.450 53 F HA 0.771 5.298 4.527 0.001 0.000 0.332 53 F C 0.925 176.724 175.800 -0.000 0.000 1.093 53 F CA -0.737 57.263 58.000 -0.000 0.000 1.003 53 F CB 1.841 40.841 39.000 -0.000 0.000 1.151 53 F HN 0.564 nan 8.300 nan 0.000 0.474 54 I N -0.388 120.259 120.570 0.129 0.000 2.689 54 I HA 0.548 4.719 4.170 0.001 0.000 0.299 54 I C -0.840 175.328 176.117 0.086 0.000 1.059 54 I CA -0.958 60.391 61.300 0.081 0.000 1.055 54 I CB 1.999 40.017 38.000 0.031 0.000 1.243 54 I HN 0.397 nan 8.210 nan 0.000 0.425 55 N N 3.118 121.854 118.700 0.060 0.000 2.518 55 N HA 0.490 5.231 4.740 0.001 0.000 0.283 55 N C -0.572 174.956 175.510 0.030 0.000 1.119 55 N CA -0.024 53.054 53.050 0.046 0.000 0.983 55 N CB 1.846 40.350 38.487 0.030 0.000 1.139 55 N HN 0.880 nan 8.380 nan 0.000 0.465 56 T N -1.747 112.823 114.554 0.026 0.000 2.816 56 T HA 0.519 4.870 4.350 0.001 0.000 0.299 56 T C -0.691 174.011 174.700 0.002 0.000 1.230 56 T CA -0.878 61.235 62.100 0.021 0.000 1.007 56 T CB 1.040 69.931 68.868 0.039 0.000 1.289 56 T HN 0.171 nan 8.240 nan 0.000 0.508 57 L N 1.082 122.303 121.223 -0.002 0.000 2.313 57 L HA 0.557 4.898 4.340 0.001 0.000 0.283 57 L C 0.161 177.001 176.870 -0.050 0.000 1.013 57 L CA -0.805 53.992 54.840 -0.071 0.000 0.816 57 L CB 1.769 43.727 42.059 -0.168 0.000 1.236 57 L HN 0.803 nan 8.230 nan 0.000 0.419 58 E N 2.917 123.049 120.200 -0.115 0.000 2.167 58 E HA 0.273 4.623 4.350 0.001 0.000 0.284 58 E C -1.710 174.757 176.600 -0.222 0.000 1.016 58 E CA -0.519 55.836 56.400 -0.074 0.000 0.817 58 E CB 0.844 30.526 29.700 -0.031 0.000 1.080 58 E HN 0.370 nan 8.360 nan 0.000 0.397 59 Y N 3.597 123.939 120.300 0.069 0.000 2.328 59 Y HA 0.288 4.838 4.550 0.001 0.000 0.337 59 Y C 0.367 176.291 175.900 0.039 0.000 0.966 59 Y CA -0.893 57.247 58.100 0.068 0.000 1.136 59 Y CB 1.285 39.786 38.460 0.069 0.000 1.170 59 Y HN 0.248 nan 8.280 nan 0.000 0.470 60 K N 2.575 123.058 120.400 0.138 0.000 2.087 60 K HA 0.195 4.516 4.320 0.001 0.000 0.255 60 K C 0.026 176.679 176.600 0.088 0.000 0.988 60 K CA -0.518 55.818 56.287 0.082 0.000 0.915 60 K CB 0.658 33.183 32.500 0.041 0.000 1.043 60 K HN 0.771 nan 8.250 nan 0.000 0.457 61 N N -0.069 118.663 118.700 0.053 0.000 2.686 61 N HA -0.181 4.559 4.740 0.001 0.000 0.261 61 N C -0.686 174.853 175.510 0.047 0.000 1.001 61 N CA 0.468 53.541 53.050 0.039 0.000 0.764 61 N CB -1.332 37.174 38.487 0.032 0.000 0.898 61 N HN 0.185 nan 8.380 nan 0.000 0.544 62 V N 0.198 120.141 119.914 0.048 0.000 2.481 62 V HA 0.162 4.282 4.120 0.001 0.000 0.286 62 V C 0.928 177.038 176.094 0.027 0.000 1.042 62 V CA -0.754 61.572 62.300 0.044 0.000 0.928 62 V CB 2.088 33.942 31.823 0.051 0.000 0.986 62 V HN 0.277 nan 8.190 nan 0.000 0.462 63 E N 4.438 124.656 120.200 0.030 0.000 2.257 63 E HA 0.400 4.750 4.350 0.001 0.000 0.278 63 E C -1.138 175.496 176.600 0.057 0.000 1.049 63 E CA -0.154 56.266 56.400 0.034 0.000 0.876 63 E CB 0.557 30.275 29.700 0.030 0.000 1.035 63 E HN 0.575 nan 8.360 nan 0.000 0.419 64 I N 3.870 124.475 120.570 0.059 0.000 2.545 64 I HA 0.284 4.454 4.170 0.001 0.000 0.292 64 I C -0.479 175.713 176.117 0.124 0.000 1.040 64 I CA -0.691 60.672 61.300 0.106 0.000 1.068 64 I CB 2.121 40.148 38.000 0.045 0.000 1.251 64 I HN 0.558 nan 8.210 nan 0.000 0.424 65 E N 5.806 126.123 120.200 0.196 0.000 2.216 65 E HA 0.637 4.988 4.350 0.001 0.000 0.260 65 E C -1.965 174.771 176.600 0.227 0.000 0.880 65 E CA -0.502 56.018 56.400 0.199 0.000 0.765 65 E CB 2.695 32.535 29.700 0.233 0.000 1.174 65 E HN 0.414 nan 8.360 nan 0.000 0.417 66 V N 5.681 125.709 119.914 0.190 0.000 3.012 66 V HA 0.319 4.439 4.120 0.001 0.000 0.307 66 V C -0.118 176.066 176.094 0.150 0.000 1.166 66 V CA -0.578 61.831 62.300 0.181 0.000 0.974 66 V CB 1.630 33.626 31.823 0.288 0.000 1.040 66 V HN 0.997 nan 8.190 nan 0.000 0.428 67 L N 6.031 127.334 121.223 0.134 0.000 3.742 67 L HA -0.225 4.115 4.340 0.001 0.000 0.431 67 L C 1.024 177.952 176.870 0.097 0.000 1.220 67 L CA 0.956 55.870 54.840 0.123 0.000 0.863 67 L CB -1.351 40.803 42.059 0.158 0.000 1.751 67 L HN 1.052 nan 8.230 nan 0.000 0.922 68 N N -1.716 117.043 118.700 0.099 0.000 2.815 68 N HA -0.186 4.554 4.740 0.001 0.000 0.247 68 N C 0.310 175.864 175.510 0.074 0.000 1.030 68 N CA 1.804 54.906 53.050 0.085 0.000 0.881 68 N CB -0.432 38.093 38.487 0.063 0.000 1.134 68 N HN 0.548 nan 8.380 nan 0.000 0.582 69 K N 1.005 121.453 120.400 0.080 0.000 2.221 69 K HA 0.382 4.703 4.320 0.001 0.000 0.258 69 K C -0.076 176.565 176.600 0.068 0.000 0.944 69 K CA -0.368 55.957 56.287 0.063 0.000 0.823 69 K CB 1.674 34.208 32.500 0.055 0.000 1.113 69 K HN -0.007 nan 8.250 nan 0.000 0.431 70 K N 1.863 122.294 120.400 0.052 0.000 2.156 70 K HA 0.492 4.812 4.320 0.001 0.000 0.271 70 K C -0.531 176.088 176.600 0.031 0.000 0.995 70 K CA -0.837 55.479 56.287 0.050 0.000 0.890 70 K CB 1.301 33.824 32.500 0.039 0.000 1.073 70 K HN 0.381 nan 8.250 nan 0.000 0.454 71 V N -0.641 119.288 119.914 0.023 0.000 3.181 71 V HA 0.603 4.724 4.120 0.001 0.000 0.308 71 V C -1.048 175.043 176.094 -0.005 0.000 1.214 71 V CA -1.343 60.957 62.300 0.000 0.000 1.053 71 V CB 2.109 33.918 31.823 -0.023 0.000 1.069 71 V HN 0.713 nan 8.190 nan 0.000 0.441 72 R N 0.985 121.477 120.500 -0.013 0.000 2.451 72 R HA 0.884 5.225 4.340 0.001 0.000 0.307 72 R C -0.553 175.733 176.300 -0.023 0.000 0.965 72 R CA -0.187 55.908 56.100 -0.009 0.000 0.865 72 R CB 1.904 32.206 30.300 0.003 0.000 1.174 72 R HN 1.241 nan 8.270 nan 0.000 0.455 73 A N 1.514 124.314 122.820 -0.032 0.000 2.567 73 A HA 0.631 4.951 4.320 0.001 0.000 0.289 73 A C -0.732 176.842 177.584 -0.016 0.000 1.177 73 A CA -0.664 51.346 52.037 -0.044 0.000 0.694 73 A CB 1.777 20.716 19.000 -0.103 0.000 1.292 73 A HN 0.423 nan 8.150 nan 0.000 0.425 74 T N 1.718 116.264 114.554 -0.013 0.000 2.794 74 T HA 0.505 4.856 4.350 0.001 0.000 0.296 74 T C -0.276 174.439 174.700 0.024 0.000 0.949 74 T CA 0.361 62.475 62.100 0.024 0.000 1.101 74 T CB -0.114 68.764 68.868 0.017 0.000 0.905 74 T HN 0.354 nan 8.240 nan 0.000 0.516 75 I N 3.439 124.063 120.570 0.089 0.000 2.608 75 I HA 0.457 4.627 4.170 0.001 0.000 0.295 75 I C -0.281 175.940 176.117 0.172 0.000 1.049 75 I CA -0.873 60.491 61.300 0.107 0.000 1.063 75 I CB 2.160 40.230 38.000 0.117 0.000 1.248 75 I HN 0.576 nan 8.210 nan 0.000 0.424 76 M N 4.384 124.069 119.600 0.142 0.000 2.311 76 M HA 0.340 4.820 4.480 0.001 0.000 0.325 76 M C -0.317 176.068 176.300 0.143 0.000 1.061 76 M CA -0.544 54.846 55.300 0.149 0.000 0.957 76 M CB 2.227 34.879 32.600 0.087 0.000 1.646 76 M HN 0.636 nan 8.290 nan 0.000 0.434 77 T N 0.340 114.997 114.554 0.171 0.000 2.794 77 T HA 0.913 5.264 4.350 0.001 0.000 0.280 77 T C -0.083 174.655 174.700 0.064 0.000 0.987 77 T CA -0.663 61.503 62.100 0.110 0.000 0.993 77 T CB 1.467 70.403 68.868 0.113 0.000 0.939 77 T HN 0.846 nan 8.240 nan 0.000 0.449 78 G N 1.047 109.870 108.800 0.038 0.000 2.606 78 G HA2 0.459 4.419 3.960 0.001 0.000 0.300 78 G HA3 0.459 4.419 3.960 0.001 0.000 0.300 78 G C -1.735 173.172 174.900 0.011 0.000 1.360 78 G CA -0.838 44.275 45.100 0.021 0.000 0.783 78 G HN 0.601 nan 8.290 nan 0.000 0.484 79 D N 0.590 120.994 120.400 0.006 0.000 2.483 79 D HA 0.464 5.104 4.640 0.001 0.000 0.220 79 D C 0.056 176.355 176.300 -0.001 0.000 1.173 79 D CA 0.234 54.234 54.000 0.001 0.000 0.964 79 D CB 0.445 41.245 40.800 0.001 0.000 1.046 79 D HN 0.340 nan 8.370 nan 0.000 0.517 80 T N 2.597 117.149 114.554 -0.004 0.000 2.855 80 T HA 0.391 4.742 4.350 0.001 0.000 0.281 80 T C -1.218 173.473 174.700 -0.016 0.000 1.007 80 T CA -1.822 60.272 62.100 -0.009 0.000 1.009 80 T CB 1.504 70.369 68.868 -0.005 0.000 0.983 80 T HN 0.148 nan 8.240 nan 0.000 0.455 81 P HA 0.063 nan 4.420 nan 0.000 0.216 81 P C 0.174 177.457 177.300 -0.029 0.000 1.153 81 P CA 1.076 64.162 63.100 -0.023 0.000 0.848 81 P CB 0.133 31.818 31.700 -0.025 0.000 0.787 82 I N -1.814 118.736 120.570 -0.032 0.000 2.828 82 I HA 0.377 4.548 4.170 0.001 0.000 0.302 82 I C -0.478 175.614 176.117 -0.042 0.000 1.101 82 I CA -1.423 59.852 61.300 -0.042 0.000 1.031 82 I CB 1.568 39.540 38.000 -0.047 0.000 1.231 82 I HN -0.322 nan 8.210 nan 0.000 0.427 83 N N 4.131 122.794 118.700 -0.061 0.000 2.488 83 N HA 0.559 5.300 4.740 0.001 0.000 0.274 83 N C -0.894 174.574 175.510 -0.070 0.000 1.111 83 N CA -0.012 52.999 53.050 -0.065 0.000 0.974 83 N CB 1.563 39.984 38.487 -0.110 0.000 1.089 83 N HN 0.497 nan 8.380 nan 0.000 0.465 84 I N 2.027 122.598 120.570 0.002 0.000 2.498 84 I HA 0.306 4.477 4.170 0.001 0.000 0.290 84 I C -0.884 175.377 176.117 0.240 0.000 1.032 84 I CA -0.701 60.628 61.300 0.049 0.000 1.073 84 I CB 1.530 39.548 38.000 0.031 0.000 1.251 84 I HN 0.185 nan 8.210 nan 0.000 0.426 85 F N 4.363 124.285 119.950 -0.046 0.000 2.332 85 F HA 0.514 5.041 4.527 0.001 0.000 0.368 85 F C 0.832 176.607 175.800 -0.040 0.000 1.110 85 F CA -1.087 56.890 58.000 -0.037 0.000 1.087 85 F CB 1.140 40.114 39.000 -0.043 0.000 1.235 85 F HN 0.420 nan 8.300 nan 0.000 0.470 86 G N 3.608 112.458 108.800 0.085 0.000 2.535 86 G HA2 0.198 4.158 3.960 0.001 0.000 0.282 86 G HA3 0.198 4.158 3.960 0.001 0.000 0.282 86 G C 1.079 175.968 174.900 -0.018 0.000 1.350 86 G CA -0.540 44.572 45.100 0.020 0.000 1.039 86 G HN 0.591 nan 8.290 nan 0.000 0.509 87 R N 0.235 120.723 120.500 -0.019 0.000 2.152 87 R HA -0.125 4.215 4.340 0.001 0.000 0.232 87 R C 2.375 178.652 176.300 -0.038 0.000 1.117 87 R CA 1.347 57.433 56.100 -0.024 0.000 0.981 87 R CB -0.183 30.107 30.300 -0.017 0.000 0.870 87 R HN 0.704 nan 8.270 nan 0.000 0.451 88 N N 0.995 119.666 118.700 -0.049 0.000 2.364 88 N HA -0.182 4.559 4.740 0.001 0.000 0.183 88 N C 1.485 176.939 175.510 -0.093 0.000 1.022 88 N CA 1.395 54.410 53.050 -0.059 0.000 0.883 88 N CB -0.108 38.346 38.487 -0.055 0.000 0.965 88 N HN 0.305 nan 8.380 nan 0.000 0.438 89 I N 0.183 120.669 120.570 -0.139 0.000 2.927 89 I HA 0.038 4.208 4.170 0.001 0.000 0.268 89 I C 2.235 178.289 176.117 -0.105 0.000 1.153 89 I CA 0.015 61.195 61.300 -0.200 0.000 1.459 89 I CB 0.113 37.823 38.000 -0.482 0.000 1.149 89 I HN -0.049 nan 8.210 nan 0.000 0.443 90 L N 0.558 121.745 121.223 -0.060 0.000 2.083 90 L HA -0.196 4.144 4.340 0.001 0.000 0.209 90 L C 2.727 179.593 176.870 -0.008 0.000 1.083 90 L CA 2.037 56.869 54.840 -0.012 0.000 0.752 90 L CB -1.175 40.882 42.059 -0.002 0.000 0.899 90 L HN 0.422 nan 8.230 nan 0.000 0.433 91 T N -2.837 111.706 114.554 -0.019 0.000 2.951 91 T HA -0.024 4.326 4.350 0.001 0.000 0.268 91 T C 1.843 176.536 174.700 -0.011 0.000 1.073 91 T CA 0.802 62.896 62.100 -0.011 0.000 1.134 91 T CB -0.189 68.671 68.868 -0.014 0.000 0.884 91 T HN 0.304 nan 8.240 nan 0.000 0.479 92 A N 1.003 123.809 122.820 -0.024 0.000 2.119 92 A HA 0.403 4.724 4.320 0.001 0.000 0.216 92 A C 2.216 179.796 177.584 -0.007 0.000 1.152 92 A CA 0.446 52.471 52.037 -0.021 0.000 0.708 92 A CB -0.583 18.393 19.000 -0.040 0.000 0.805 92 A HN 0.552 nan 8.150 nan 0.000 0.460 93 L N -1.613 119.610 121.223 0.000 0.000 2.477 93 L HA 0.207 4.547 4.340 0.001 0.000 0.220 93 L C 1.589 178.477 176.870 0.030 0.000 1.106 93 L CA 0.602 55.456 54.840 0.024 0.000 0.851 93 L CB -0.135 41.951 42.059 0.045 0.000 0.994 93 L HN 0.535 nan 8.230 nan 0.000 0.462 94 G N 1.046 109.859 108.800 0.021 0.000 2.149 94 G HA2 -0.320 3.641 3.960 0.001 0.000 0.235 94 G HA3 -0.320 3.641 3.960 0.001 0.000 0.235 94 G C 0.084 175.004 174.900 0.032 0.000 1.018 94 G CA 0.092 45.205 45.100 0.023 0.000 0.728 94 G HN 0.259 nan 8.290 nan 0.000 0.508 95 M N 1.881 121.503 119.600 0.036 0.000 2.180 95 M HA 0.555 5.036 4.480 0.001 0.000 0.358 95 M C 0.794 177.115 176.300 0.035 0.000 1.233 95 M CA 0.249 55.578 55.300 0.049 0.000 1.114 95 M CB 0.774 33.410 32.600 0.061 0.000 1.594 95 M HN 0.616 nan 8.290 nan 0.000 0.467 96 S N 4.344 120.068 115.700 0.040 0.000 2.709 96 S HA 0.788 5.258 4.470 0.001 0.000 0.302 96 S C -1.193 173.426 174.600 0.032 0.000 1.127 96 S CA -1.077 57.141 58.200 0.028 0.000 0.905 96 S CB 1.837 65.052 63.200 0.025 0.000 1.151 96 S HN 0.711 nan 8.310 nan 0.000 0.510 97 L N 1.744 122.979 121.223 0.020 0.000 2.342 97 L HA 0.618 4.959 4.340 0.001 0.000 0.276 97 L C -1.337 175.541 176.870 0.013 0.000 0.997 97 L CA -0.246 54.602 54.840 0.015 0.000 0.838 97 L CB 0.749 42.808 42.059 -0.000 0.000 1.224 97 L HN 0.810 nan 8.230 nan 0.000 0.416 98 N N 3.419 122.131 118.700 0.019 0.000 2.417 98 N HA 0.746 5.487 4.740 0.001 0.000 0.300 98 N C -1.209 174.309 175.510 0.012 0.000 1.102 98 N CA -0.512 52.548 53.050 0.017 0.000 0.886 98 N CB 1.937 40.438 38.487 0.023 0.000 1.203 98 N HN 0.522 nan 8.380 nan 0.000 0.496 99 L N 0.000 121.230 121.223 0.011 0.000 2.949 99 L HA 0.000 4.341 4.340 0.001 0.000 0.249 99 L CA 0.000 54.846 54.840 0.010 0.000 0.813 99 L CB 0.000 42.062 42.059 0.004 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502