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 1siv_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWRRPV VTAHIEGQPV EVLLDTGADD SIVTGIELGP HYTPKIVGGI DATA SEQUENCE GGFINTKEYK NVKIEVLGKR IKGTIMTGDT PINIFGRNLL 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 0.000 177.329 177.300 0.048 0.000 1.155 1 P CA 0.000 63.106 63.100 0.010 0.000 0.800 1 P CB 0.000 31.676 31.700 -0.040 0.000 0.726 2 Q N 0.652 120.413 119.800 -0.066 0.000 2.353 2 Q HA 0.659 4.998 4.340 -0.001 0.000 0.268 2 Q C -1.715 174.195 176.000 -0.150 0.000 1.045 2 Q CA -0.569 55.239 55.803 0.008 0.000 0.811 2 Q CB 1.394 30.134 28.738 0.004 0.000 1.305 2 Q HN 0.333 nan 8.270 nan 0.000 0.447 3 F N 2.188 122.154 119.950 0.026 0.000 2.434 3 F HA 0.293 4.820 4.527 -0.001 0.000 0.355 3 F C 0.465 176.283 175.800 0.030 0.000 1.115 3 F CA -0.497 57.511 58.000 0.013 0.000 1.010 3 F CB 1.746 40.734 39.000 -0.020 0.000 1.234 3 F HN 0.542 nan 8.300 nan 0.000 0.439 4 S N 2.638 118.424 115.700 0.143 0.000 2.641 4 S HA 0.579 5.048 4.470 -0.001 0.000 0.261 4 S C 0.031 174.722 174.600 0.151 0.000 1.257 4 S CA -0.667 57.635 58.200 0.170 0.000 0.983 4 S CB 0.945 64.286 63.200 0.235 0.000 0.990 4 S HN 0.587 nan 8.310 nan 0.000 0.572 5 L N 1.096 122.401 121.223 0.136 0.000 3.168 5 L HA 0.290 4.629 4.340 -0.001 0.000 0.277 5 L C 1.183 178.075 176.870 0.036 0.000 1.308 5 L CA -0.462 54.408 54.840 0.050 0.000 0.976 5 L CB -0.093 41.996 42.059 0.049 0.000 1.383 5 L HN 0.885 nan 8.230 nan 0.000 0.572 6 W N 1.598 122.918 121.300 0.035 0.000 2.519 6 W HA 0.032 4.691 4.660 -0.001 0.000 0.266 6 W C 0.495 177.028 176.519 0.024 0.000 1.253 6 W CA -0.121 57.237 57.345 0.022 0.000 1.274 6 W CB -0.369 29.099 29.460 0.013 0.000 1.114 6 W HN 0.261 nan 8.180 nan 0.000 0.596 7 R N 0.280 120.296 120.500 -0.808 0.000 2.867 7 R HA 0.571 4.910 4.340 -0.001 0.000 0.268 7 R C -0.467 175.603 176.300 -0.383 0.000 1.014 7 R CA -1.142 54.523 56.100 -0.725 0.000 0.946 7 R CB 0.923 30.432 30.300 -1.317 0.000 1.208 7 R HN -0.244 nan 8.270 nan 0.000 0.477 8 R N 1.507 121.860 120.500 -0.244 0.000 2.538 8 R HA 0.097 4.436 4.340 -0.001 0.000 0.282 8 R C -1.809 174.419 176.300 -0.119 0.000 1.009 8 R CA -1.059 54.951 56.100 -0.149 0.000 1.063 8 R CB 0.278 30.506 30.300 -0.120 0.000 0.945 8 R HN 0.485 nan 8.270 nan 0.000 0.414 9 P HA 0.064 nan 4.420 nan 0.000 0.247 9 P C -0.710 176.495 177.300 -0.158 0.000 1.756 9 P CA 0.024 63.086 63.100 -0.063 0.000 1.117 9 P CB 0.440 32.030 31.700 -0.184 0.000 1.869 10 V N 3.842 123.713 119.914 -0.072 0.000 2.472 10 V HA 0.423 4.542 4.120 -0.001 0.000 0.290 10 V C 0.534 176.602 176.094 -0.043 0.000 1.037 10 V CA -0.508 61.733 62.300 -0.100 0.000 0.908 10 V CB 2.210 33.980 31.823 -0.088 0.000 0.985 10 V HN 0.202 nan 8.190 nan 0.000 0.454 11 V N 3.024 122.872 119.914 -0.110 0.000 3.159 11 V HA 0.581 4.700 4.120 -0.001 0.000 0.308 11 V C -0.303 175.717 176.094 -0.124 0.000 1.190 11 V CA -0.538 61.725 62.300 -0.061 0.000 1.037 11 V CB 3.319 35.097 31.823 -0.075 0.000 1.060 11 V HN 0.957 nan 8.190 nan 0.000 0.437 12 T N 2.055 116.571 114.554 -0.062 0.000 2.799 12 T HA 0.853 5.202 4.350 -0.001 0.000 0.286 12 T C -0.284 174.394 174.700 -0.038 0.000 0.973 12 T CA -0.204 61.858 62.100 -0.063 0.000 1.035 12 T CB 1.465 70.335 68.868 0.004 0.000 0.932 12 T HN 1.103 nan 8.240 nan 0.000 0.469 13 A N 2.344 125.111 122.820 -0.089 0.000 2.469 13 A HA 0.742 5.062 4.320 -0.001 0.000 0.299 13 A C -1.369 176.227 177.584 0.019 0.000 1.098 13 A CA -0.961 51.089 52.037 0.023 0.000 0.737 13 A CB 1.053 19.999 19.000 -0.089 0.000 1.312 13 A HN 0.906 nan 8.150 nan 0.000 0.414 14 H N 0.279 119.376 119.070 0.045 0.000 2.646 14 H HA 0.539 5.095 4.556 -0.001 0.000 0.328 14 H C -0.891 174.475 175.328 0.062 0.000 0.998 14 H CA -0.286 55.783 56.048 0.036 0.000 1.225 14 H CB 1.149 30.926 29.762 0.025 0.000 1.457 14 H HN 0.458 nan 8.280 nan 0.000 0.505 15 I N 3.244 123.876 120.570 0.103 0.000 2.337 15 I HA 0.126 4.296 4.170 -0.001 0.000 0.285 15 I C -0.151 175.990 176.117 0.041 0.000 1.041 15 I CA -0.455 60.894 61.300 0.082 0.000 1.199 15 I CB 0.803 38.843 38.000 0.066 0.000 1.370 15 I HN 0.638 nan 8.210 nan 0.000 0.470 16 E N 4.997 125.225 120.200 0.047 0.000 2.297 16 E HA -0.263 4.086 4.350 -0.001 0.000 0.228 16 E C 1.078 177.702 176.600 0.038 0.000 1.213 16 E CA 0.970 57.387 56.400 0.028 0.000 0.712 16 E CB -1.309 28.386 29.700 -0.009 0.000 1.202 16 E HN 1.197 nan 8.360 nan 0.000 0.376 17 G N -0.252 108.598 108.800 0.084 0.000 2.363 17 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.238 17 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.238 17 G C 0.267 175.235 174.900 0.114 0.000 1.062 17 G CA 0.436 45.605 45.100 0.115 0.000 0.629 17 G HN 0.363 nan 8.290 nan 0.000 0.514 18 Q N 2.574 122.388 119.800 0.022 0.000 2.286 18 Q HA 0.395 4.734 4.340 -0.001 0.000 0.267 18 Q C -2.242 173.648 176.000 -0.183 0.000 1.028 18 Q CA -1.223 54.547 55.803 -0.057 0.000 0.901 18 Q CB 1.391 30.100 28.738 -0.049 0.000 1.183 18 Q HN 0.409 nan 8.270 nan 0.000 0.392 19 P HA 0.214 nan 4.420 nan 0.000 0.282 19 P C -1.057 176.099 177.300 -0.239 0.000 1.249 19 P CA -0.272 62.544 63.100 -0.474 0.000 0.806 19 P CB 1.499 32.895 31.700 -0.506 0.000 0.984 20 V N 2.052 121.835 119.914 -0.219 0.000 3.000 20 V HA 0.257 4.376 4.120 -0.001 0.000 0.300 20 V C -1.155 174.836 176.094 -0.172 0.000 1.251 20 V CA -0.809 61.399 62.300 -0.153 0.000 0.972 20 V CB 2.240 33.998 31.823 -0.109 0.000 1.065 20 V HN 0.445 nan 8.190 nan 0.000 0.431 21 E N 3.909 124.022 120.200 -0.145 0.000 2.290 21 E HA 0.558 4.907 4.350 -0.001 0.000 0.277 21 E C -0.720 175.760 176.600 -0.201 0.000 1.035 21 E CA 0.000 56.312 56.400 -0.148 0.000 0.873 21 E CB 1.778 31.415 29.700 -0.105 0.000 1.029 21 E HN 0.517 nan 8.360 nan 0.000 0.419 22 V N 4.376 124.122 119.914 -0.281 0.000 2.841 22 V HA 0.275 4.394 4.120 -0.001 0.000 0.310 22 V C -0.941 174.970 176.094 -0.303 0.000 1.090 22 V CA -0.893 61.180 62.300 -0.379 0.000 0.930 22 V CB 2.093 33.429 31.823 -0.812 0.000 1.014 22 V HN 0.602 nan 8.190 nan 0.000 0.425 23 L N 5.441 126.536 121.223 -0.213 0.000 2.264 23 L HA 0.464 4.803 4.340 -0.001 0.000 0.289 23 L C -1.058 175.727 176.870 -0.142 0.000 1.044 23 L CA -0.808 53.935 54.840 -0.161 0.000 0.807 23 L CB 1.332 43.329 42.059 -0.104 0.000 1.192 23 L HN 0.466 nan 8.230 nan 0.000 0.425 24 L N 4.914 126.024 121.223 -0.188 0.000 2.325 24 L HA 0.260 4.599 4.340 -0.001 0.000 0.284 24 L C 0.009 176.820 176.870 -0.100 0.000 1.089 24 L CA 0.308 55.063 54.840 -0.143 0.000 0.836 24 L CB 0.227 42.111 42.059 -0.292 0.000 1.184 24 L HN 0.457 nan 8.230 nan 0.000 0.444 25 D N 1.523 121.903 120.400 -0.033 0.000 2.461 25 D HA 0.158 4.797 4.640 -0.001 0.000 0.240 25 D C 1.184 177.474 176.300 -0.017 0.000 1.094 25 D CA -0.140 53.844 54.000 -0.027 0.000 0.868 25 D CB 1.326 42.118 40.800 -0.014 0.000 1.062 25 D HN 0.640 nan 8.370 nan 0.000 0.530 26 T N -0.181 114.359 114.554 -0.024 0.000 3.035 26 T HA 0.019 4.368 4.350 -0.001 0.000 0.268 26 T C 1.600 176.293 174.700 -0.013 0.000 1.109 26 T CA 0.579 62.669 62.100 -0.016 0.000 1.119 26 T CB 0.083 68.943 68.868 -0.013 0.000 0.900 26 T HN 0.304 nan 8.240 nan 0.000 0.503 27 G N 0.519 109.310 108.800 -0.016 0.000 3.233 27 G HA2 0.544 4.503 3.960 -0.001 0.000 0.227 27 G HA3 0.544 4.503 3.960 -0.001 0.000 0.227 27 G C 0.253 175.143 174.900 -0.017 0.000 1.175 27 G CA -0.027 45.063 45.100 -0.016 0.000 0.781 27 G HN 0.815 nan 8.290 nan 0.000 0.542 28 A N 0.093 122.905 122.820 -0.012 0.000 2.330 28 A HA 0.561 4.880 4.320 -0.001 0.000 0.313 28 A C 0.489 178.069 177.584 -0.008 0.000 1.124 28 A CA -0.591 51.440 52.037 -0.010 0.000 0.774 28 A CB 1.139 20.138 19.000 -0.002 0.000 1.198 28 A HN 0.098 nan 8.150 nan 0.000 0.465 29 D N 0.917 121.312 120.400 -0.008 0.000 2.249 29 D HA -0.016 4.623 4.640 -0.001 0.000 0.205 29 D C -0.405 175.889 176.300 -0.010 0.000 0.962 29 D CA 1.039 55.035 54.000 -0.007 0.000 0.860 29 D CB 0.420 41.219 40.800 -0.002 0.000 0.955 29 D HN 0.599 nan 8.370 nan 0.000 0.505 30 D N 0.199 120.594 120.400 -0.007 0.000 2.374 30 D HA 0.313 4.952 4.640 -0.001 0.000 0.239 30 D C -0.499 175.797 176.300 -0.007 0.000 0.991 30 D CA -0.410 53.584 54.000 -0.010 0.000 0.960 30 D CB 1.839 42.641 40.800 0.003 0.000 1.284 30 D HN -0.285 nan 8.370 nan 0.000 0.512 31 S N 0.284 115.972 115.700 -0.019 0.000 2.437 31 S HA 0.600 5.069 4.470 -0.001 0.000 0.305 31 S C -0.258 174.365 174.600 0.038 0.000 1.109 31 S CA -0.582 57.618 58.200 -0.000 0.000 1.099 31 S CB 0.416 63.537 63.200 -0.132 0.000 1.004 31 S HN 0.215 nan 8.310 nan 0.000 0.475 32 I N 2.793 123.405 120.570 0.071 0.000 2.582 32 I HA 0.657 4.826 4.170 -0.001 0.000 0.292 32 I C -0.282 175.879 176.117 0.073 0.000 1.066 32 I CA -0.657 60.677 61.300 0.057 0.000 1.053 32 I CB 1.766 39.785 38.000 0.031 0.000 1.241 32 I HN 0.377 nan 8.210 nan 0.000 0.421 33 V N 3.472 123.424 119.914 0.062 0.000 3.167 33 V HA 0.806 4.925 4.120 -0.001 0.000 0.310 33 V C -0.868 175.236 176.094 0.017 0.000 1.207 33 V CA -0.223 62.108 62.300 0.051 0.000 1.059 33 V CB 2.821 34.702 31.823 0.097 0.000 1.079 33 V HN 0.864 nan 8.190 nan 0.000 0.446 34 T N 0.131 114.684 114.554 -0.002 0.000 2.853 34 T HA 0.591 4.940 4.350 -0.001 0.000 0.311 34 T C 0.081 174.765 174.700 -0.026 0.000 1.307 34 T CA 0.698 62.789 62.100 -0.015 0.000 1.019 34 T CB 1.246 70.105 68.868 -0.015 0.000 1.264 34 T HN 2.269 nan 8.240 nan 0.000 0.497 35 G N 1.840 110.622 108.800 -0.031 0.000 2.182 35 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.248 35 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.248 35 G C -0.351 174.522 174.900 -0.044 0.000 1.042 35 G CA 0.343 45.422 45.100 -0.036 0.000 0.775 35 G HN 0.758 nan 8.290 nan 0.000 0.501 36 I N -0.123 120.416 120.570 -0.052 0.000 2.582 36 I HA 0.547 4.717 4.170 -0.001 0.000 0.292 36 I C -0.203 175.861 176.117 -0.089 0.000 1.066 36 I CA -0.979 60.282 61.300 -0.066 0.000 1.053 36 I CB 1.939 39.903 38.000 -0.060 0.000 1.241 36 I HN 0.165 nan 8.210 nan 0.000 0.421 37 E N 5.251 125.397 120.200 -0.091 0.000 2.266 37 E HA 0.623 4.973 4.350 -0.001 0.000 0.277 37 E C -1.154 175.339 176.600 -0.178 0.000 1.018 37 E CA -0.336 56.001 56.400 -0.106 0.000 0.840 37 E CB 1.383 31.044 29.700 -0.065 0.000 1.082 37 E HN 0.224 nan 8.360 nan 0.000 0.395 38 L N 0.464 121.527 121.223 -0.266 0.000 2.251 38 L HA 0.585 4.925 4.340 -0.001 0.000 0.244 38 L C -0.001 176.740 176.870 -0.216 0.000 1.095 38 L CA -0.595 53.971 54.840 -0.457 0.000 0.910 38 L CB 1.739 43.116 42.059 -1.135 0.000 1.516 38 L HN 0.601 nan 8.230 nan 0.000 0.429 39 G N 1.361 110.101 108.800 -0.100 0.000 2.741 39 G HA2 0.334 4.293 3.960 -0.001 0.000 0.301 39 G HA3 0.334 4.293 3.960 -0.001 0.000 0.301 39 G C -1.846 173.219 174.900 0.275 0.000 0.834 39 G CA -0.739 44.451 45.100 0.148 0.000 1.683 39 G HN 0.540 nan 8.290 nan 0.000 0.506 40 P HA -0.176 nan 4.420 nan 0.000 0.274 40 P C -0.352 176.862 177.300 -0.143 0.000 1.315 40 P CA 0.775 63.935 63.100 0.100 0.000 0.750 40 P CB -0.147 31.499 31.700 -0.091 0.000 1.153 41 H N 0.141 119.310 119.070 0.165 0.000 2.572 41 H HA 0.267 4.822 4.556 -0.002 0.000 0.248 41 H C 0.193 175.488 175.328 -0.055 0.000 1.397 41 H CA -0.668 55.373 56.048 -0.013 0.000 1.319 41 H CB -0.364 29.427 29.762 0.050 0.000 1.452 41 H HN 0.254 nan 8.280 nan 0.000 0.535 42 Y N -0.767 119.412 120.300 -0.202 0.000 2.605 42 Y HA 0.631 5.180 4.550 -0.002 0.000 0.343 42 Y C -0.236 175.504 175.900 -0.268 0.000 1.036 42 Y CA -1.399 56.374 58.100 -0.546 0.000 1.065 42 Y CB 1.405 39.298 38.460 -0.945 0.000 1.288 42 Y HN 0.147 nan 8.280 nan 0.000 0.481 43 T N 2.121 116.695 114.554 0.033 0.000 2.848 43 T HA 0.583 4.933 4.350 -0.001 0.000 0.285 43 T C -3.166 171.616 174.700 0.137 0.000 0.995 43 T CA -2.561 59.554 62.100 0.026 0.000 0.970 43 T CB 1.237 70.089 68.868 -0.026 0.000 0.976 43 T HN 0.519 nan 8.240 nan 0.000 0.441 44 P HA 0.431 nan 4.420 nan 0.000 0.267 44 P C -0.878 176.454 177.300 0.054 0.000 1.209 44 P CA -0.230 62.946 63.100 0.126 0.000 0.763 44 P CB 0.489 32.259 31.700 0.117 0.000 0.816 45 K N 2.661 123.083 120.400 0.037 0.000 2.466 45 K HA 0.669 4.988 4.320 -0.001 0.000 0.260 45 K C -1.329 175.294 176.600 0.039 0.000 1.011 45 K CA -0.781 55.524 56.287 0.030 0.000 0.871 45 K CB 1.428 33.943 32.500 0.025 0.000 1.404 45 K HN 0.252 nan 8.250 nan 0.000 0.450 46 I N 2.358 122.960 120.570 0.053 0.000 2.474 46 I HA 0.460 4.629 4.170 -0.001 0.000 0.294 46 I C -1.242 174.965 176.117 0.149 0.000 1.005 46 I CA -0.888 60.467 61.300 0.091 0.000 1.113 46 I CB 1.887 39.918 38.000 0.051 0.000 1.289 46 I HN 0.297 nan 8.210 nan 0.000 0.436 47 V N 5.936 125.952 119.914 0.171 0.000 2.483 47 V HA 0.551 4.670 4.120 -0.001 0.000 0.297 47 V C 0.507 176.661 176.094 0.099 0.000 1.027 47 V CA -0.713 61.666 62.300 0.132 0.000 0.855 47 V CB 1.674 33.529 31.823 0.052 0.000 0.995 47 V HN 0.874 nan 8.190 nan 0.000 0.424 48 G N 2.461 111.259 108.800 -0.004 0.000 2.395 48 G HA2 0.656 4.616 3.960 -0.001 0.000 0.283 48 G HA3 0.656 4.616 3.960 -0.001 0.000 0.283 48 G C 0.101 174.779 174.900 -0.369 0.000 1.178 48 G CA 0.326 45.060 45.100 -0.610 0.000 0.837 48 G HN 1.090 nan 8.290 nan 0.000 0.518 49 G N -0.017 108.531 108.800 -0.421 0.000 2.975 49 G HA2 0.466 4.425 3.960 -0.001 0.000 0.291 49 G HA3 0.466 4.425 3.960 -0.001 0.000 0.291 49 G C -0.988 173.780 174.900 -0.220 0.000 1.334 49 G CA -0.902 44.059 45.100 -0.232 0.000 0.843 49 G HN 0.647 nan 8.290 nan 0.000 0.548 50 I N 1.548 122.038 120.570 -0.135 0.000 2.587 50 I HA 0.396 4.566 4.170 -0.001 0.000 0.284 50 I C 1.339 177.395 176.117 -0.101 0.000 1.134 50 I CA 1.377 62.616 61.300 -0.102 0.000 1.410 50 I CB 0.512 38.472 38.000 -0.066 0.000 1.392 50 I HN 1.329 nan 8.210 nan 0.000 0.545 51 G N 4.335 113.077 108.800 -0.097 0.000 2.323 51 G HA2 0.125 4.085 3.960 -0.001 0.000 0.292 51 G HA3 0.125 4.085 3.960 -0.001 0.000 0.292 51 G C 0.365 175.213 174.900 -0.088 0.000 1.040 51 G CA 0.344 45.401 45.100 -0.072 0.000 0.942 51 G HN 1.590 nan 8.290 nan 0.000 0.506 52 G N -2.039 106.648 108.800 -0.188 0.000 2.369 52 G HA2 0.535 4.494 3.960 -0.001 0.000 0.293 52 G HA3 0.535 4.494 3.960 -0.001 0.000 0.293 52 G C -1.046 173.628 174.900 -0.377 0.000 1.301 52 G CA -0.533 44.483 45.100 -0.139 0.000 0.913 52 G HN 0.886 nan 8.290 nan 0.000 0.540 53 F N 0.016 119.965 119.950 -0.002 0.000 2.576 53 F HA 0.802 5.329 4.527 -0.000 0.000 0.313 53 F C 0.635 176.434 175.800 -0.003 0.000 1.078 53 F CA -0.717 57.282 58.000 -0.002 0.000 0.921 53 F CB 2.295 41.294 39.000 -0.001 0.000 1.232 53 F HN 0.643 nan 8.300 nan 0.000 0.459 54 I N -0.891 119.776 120.570 0.161 0.000 2.934 54 I HA 0.629 4.798 4.170 -0.001 0.000 0.306 54 I C -1.268 174.900 176.117 0.086 0.000 1.110 54 I CA -1.036 60.319 61.300 0.091 0.000 1.019 54 I CB 2.207 40.230 38.000 0.039 0.000 1.227 54 I HN 0.405 nan 8.210 nan 0.000 0.434 55 N N 1.599 120.330 118.700 0.052 0.000 2.488 55 N HA 0.500 5.239 4.740 -0.001 0.000 0.274 55 N C -0.803 174.714 175.510 0.013 0.000 1.111 55 N CA -0.027 53.043 53.050 0.034 0.000 0.974 55 N CB 1.419 39.919 38.487 0.022 0.000 1.089 55 N HN 0.644 nan 8.380 nan 0.000 0.465 56 T N 1.344 115.903 114.554 0.008 0.000 2.916 56 T HA 0.405 4.754 4.350 -0.001 0.000 0.292 56 T C -0.916 173.748 174.700 -0.060 0.000 1.055 56 T CA -0.735 61.356 62.100 -0.015 0.000 1.009 56 T CB 1.002 69.879 68.868 0.016 0.000 1.118 56 T HN 0.263 nan 8.240 nan 0.000 0.497 57 K N 2.351 122.677 120.400 -0.124 0.000 2.394 57 K HA 0.339 4.658 4.320 -0.001 0.000 0.260 57 K C -0.564 175.937 176.600 -0.164 0.000 0.967 57 K CA -0.554 55.554 56.287 -0.298 0.000 0.855 57 K CB 1.836 33.943 32.500 -0.654 0.000 1.101 57 K HN 0.514 nan 8.250 nan 0.000 0.433 58 E N 3.467 123.583 120.200 -0.140 0.000 2.174 58 E HA 0.177 4.526 4.350 -0.001 0.000 0.282 58 E C -1.324 175.139 176.600 -0.228 0.000 0.992 58 E CA -0.571 55.779 56.400 -0.083 0.000 0.803 58 E CB 0.680 30.365 29.700 -0.025 0.000 1.090 58 E HN 0.383 nan 8.360 nan 0.000 0.396 59 Y N 2.941 123.278 120.300 0.062 0.000 2.364 59 Y HA 0.330 4.879 4.550 -0.001 0.000 0.340 59 Y C 0.175 176.098 175.900 0.038 0.000 0.975 59 Y CA -0.865 57.278 58.100 0.071 0.000 1.089 59 Y CB 1.755 40.249 38.460 0.058 0.000 1.192 59 Y HN 0.413 nan 8.280 nan 0.000 0.454 60 K N 1.894 122.386 120.400 0.154 0.000 2.095 60 K HA 0.346 4.665 4.320 -0.001 0.000 0.252 60 K C 0.134 176.787 176.600 0.088 0.000 0.977 60 K CA -0.339 56.000 56.287 0.088 0.000 0.900 60 K CB 0.477 33.009 32.500 0.053 0.000 1.060 60 K HN 0.660 nan 8.250 nan 0.000 0.449 61 N N -0.073 118.656 118.700 0.048 0.000 2.696 61 N HA -0.188 4.551 4.740 -0.001 0.000 0.249 61 N C -0.987 174.545 175.510 0.038 0.000 1.090 61 N CA 0.621 53.692 53.050 0.035 0.000 0.716 61 N CB -1.475 37.032 38.487 0.034 0.000 1.020 61 N HN 0.182 nan 8.380 nan 0.000 0.548 62 V N 0.720 120.656 119.914 0.037 0.000 2.637 62 V HA 0.010 4.129 4.120 -0.001 0.000 0.296 62 V C 1.112 177.210 176.094 0.007 0.000 1.046 62 V CA 0.093 62.407 62.300 0.024 0.000 1.066 62 V CB 1.020 32.853 31.823 0.017 0.000 0.968 62 V HN 0.061 nan 8.190 nan 0.000 0.483 63 K N 5.218 125.627 120.400 0.015 0.000 2.258 63 K HA 0.586 4.905 4.320 -0.001 0.000 0.284 63 K C -0.871 175.749 176.600 0.034 0.000 1.051 63 K CA -0.115 56.184 56.287 0.019 0.000 0.923 63 K CB 0.894 33.408 32.500 0.023 0.000 1.046 63 K HN 0.475 nan 8.250 nan 0.000 0.474 64 I N 1.761 122.354 120.570 0.039 0.000 2.608 64 I HA 0.219 4.389 4.170 -0.001 0.000 0.295 64 I C -0.531 175.647 176.117 0.101 0.000 1.049 64 I CA -0.644 60.709 61.300 0.087 0.000 1.063 64 I CB 2.173 40.218 38.000 0.076 0.000 1.248 64 I HN 0.545 nan 8.210 nan 0.000 0.424 65 E N 5.406 125.689 120.200 0.138 0.000 2.182 65 E HA 0.672 5.022 4.350 -0.001 0.000 0.258 65 E C -1.883 174.806 176.600 0.148 0.000 0.879 65 E CA -0.547 55.913 56.400 0.100 0.000 0.754 65 E CB 1.999 31.721 29.700 0.036 0.000 1.162 65 E HN 0.429 nan 8.360 nan 0.000 0.419 66 V N 6.112 126.109 119.914 0.137 0.000 2.932 66 V HA 0.324 4.443 4.120 -0.001 0.000 0.307 66 V C -0.040 176.118 176.094 0.107 0.000 1.147 66 V CA -0.634 61.752 62.300 0.144 0.000 0.951 66 V CB 1.583 33.552 31.823 0.243 0.000 1.031 66 V HN 0.993 nan 8.190 nan 0.000 0.426 67 L N 6.036 127.315 121.223 0.094 0.000 3.737 67 L HA -0.236 4.103 4.340 -0.001 0.000 0.418 67 L C 1.372 178.286 176.870 0.073 0.000 1.216 67 L CA 1.026 55.925 54.840 0.097 0.000 0.915 67 L CB -1.105 41.026 42.059 0.119 0.000 1.834 67 L HN 1.496 nan 8.230 nan 0.000 0.943 68 G N -1.186 107.647 108.800 0.054 0.000 2.189 68 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.267 68 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.267 68 G C 0.340 175.259 174.900 0.031 0.000 0.975 68 G CA 0.925 46.045 45.100 0.033 0.000 0.644 68 G HN 0.423 nan 8.290 nan 0.000 0.537 69 K N 0.076 120.502 120.400 0.044 0.000 2.203 69 K HA 0.571 4.891 4.320 -0.001 0.000 0.251 69 K C 0.092 176.716 176.600 0.040 0.000 0.944 69 K CA -0.887 55.424 56.287 0.039 0.000 0.829 69 K CB 1.767 34.294 32.500 0.045 0.000 1.125 69 K HN 0.134 nan 8.250 nan 0.000 0.430 70 R N 1.666 122.183 120.500 0.028 0.000 2.346 70 R HA 0.495 4.835 4.340 -0.001 0.000 0.311 70 R C -0.443 175.872 176.300 0.024 0.000 0.983 70 R CA -0.749 55.368 56.100 0.027 0.000 0.880 70 R CB 0.953 31.264 30.300 0.017 0.000 1.100 70 R HN 0.490 nan 8.270 nan 0.000 0.453 71 I N 1.161 121.746 120.570 0.024 0.000 3.264 71 I HA 0.381 4.550 4.170 -0.001 0.000 0.315 71 I C -1.124 174.991 176.117 -0.004 0.000 1.154 71 I CA -0.672 60.632 61.300 0.007 0.000 0.962 71 I CB 2.322 40.327 38.000 0.010 0.000 1.265 71 I HN 0.367 nan 8.210 nan 0.000 0.463 72 K N 1.204 121.593 120.400 -0.018 0.000 2.464 72 K HA 0.831 5.150 4.320 -0.001 0.000 0.253 72 K C -1.175 175.401 176.600 -0.040 0.000 0.933 72 K CA -0.861 55.414 56.287 -0.019 0.000 0.801 72 K CB 2.241 34.738 32.500 -0.006 0.000 1.271 72 K HN 0.848 nan 8.250 nan 0.000 0.430 73 G N 0.251 109.025 108.800 -0.045 0.000 2.451 73 G HA2 0.169 4.128 3.960 -0.001 0.000 0.292 73 G HA3 0.169 4.128 3.960 -0.001 0.000 0.292 73 G C -1.390 173.486 174.900 -0.040 0.000 1.427 73 G CA -0.686 44.379 45.100 -0.059 0.000 0.792 73 G HN 0.322 nan 8.290 nan 0.000 0.498 74 T N 0.985 115.518 114.554 -0.035 0.000 2.752 74 T HA 0.467 4.816 4.350 -0.001 0.000 0.295 74 T C 0.351 175.040 174.700 -0.019 0.000 0.923 74 T CA 0.478 62.577 62.100 -0.002 0.000 1.112 74 T CB -0.120 68.749 68.868 0.001 0.000 0.884 74 T HN 0.793 nan 8.240 nan 0.000 0.525 75 I N 0.590 121.178 120.570 0.030 0.000 2.646 75 I HA 0.672 4.841 4.170 -0.001 0.000 0.299 75 I C -0.442 175.742 176.117 0.112 0.000 1.036 75 I CA -1.124 60.188 61.300 0.021 0.000 1.074 75 I CB 1.574 39.574 38.000 0.000 0.000 1.258 75 I HN 0.269 nan 8.210 nan 0.000 0.430 76 M N 3.494 123.143 119.600 0.082 0.000 2.336 76 M HA 0.418 4.897 4.480 -0.001 0.000 0.342 76 M C -0.300 176.051 176.300 0.086 0.000 1.128 76 M CA -0.232 55.121 55.300 0.088 0.000 1.016 76 M CB 1.460 34.087 32.600 0.045 0.000 1.665 76 M HN 0.728 nan 8.290 nan 0.000 0.445 77 T N 1.861 116.473 114.554 0.097 0.000 2.867 77 T HA 0.829 5.179 4.350 -0.001 0.000 0.282 77 T C 0.024 174.729 174.700 0.009 0.000 1.000 77 T CA -0.199 61.934 62.100 0.054 0.000 1.042 77 T CB 1.538 70.463 68.868 0.095 0.000 0.973 77 T HN 0.916 nan 8.240 nan 0.000 0.465 78 G N 1.564 110.364 108.800 0.000 0.000 2.466 78 G HA2 0.359 4.318 3.960 -0.001 0.000 0.291 78 G HA3 0.359 4.318 3.960 -0.001 0.000 0.291 78 G C -1.809 173.087 174.900 -0.007 0.000 1.460 78 G CA -0.796 44.300 45.100 -0.007 0.000 0.791 78 G HN 0.520 nan 8.290 nan 0.000 0.505 79 D N 1.480 121.876 120.400 -0.007 0.000 2.517 79 D HA 0.294 4.934 4.640 -0.001 0.000 0.220 79 D C 0.253 176.549 176.300 -0.007 0.000 1.158 79 D CA 0.398 54.393 54.000 -0.008 0.000 0.992 79 D CB 1.139 41.934 40.800 -0.007 0.000 1.058 79 D HN 0.318 nan 8.370 nan 0.000 0.516 80 T N 1.207 115.756 114.554 -0.008 0.000 2.837 80 T HA 0.272 4.621 4.350 -0.001 0.000 0.285 80 T C -1.175 173.515 174.700 -0.016 0.000 0.984 80 T CA -1.866 60.227 62.100 -0.011 0.000 1.049 80 T CB 1.601 70.465 68.868 -0.006 0.000 0.947 80 T HN 0.047 nan 8.240 nan 0.000 0.472 81 P HA 0.150 nan 4.420 nan 0.000 0.226 81 P C -0.310 176.974 177.300 -0.027 0.000 1.153 81 P CA 0.500 63.587 63.100 -0.023 0.000 0.777 81 P CB 0.025 31.712 31.700 -0.023 0.000 0.794 82 I N -0.729 119.825 120.570 -0.028 0.000 2.619 82 I HA 0.285 4.454 4.170 -0.001 0.000 0.292 82 I C -0.339 175.762 176.117 -0.028 0.000 1.100 82 I CA -1.159 60.120 61.300 -0.035 0.000 1.043 82 I CB 1.337 39.314 38.000 -0.039 0.000 1.239 82 I HN -0.332 nan 8.210 nan 0.000 0.420 83 N N 5.536 124.213 118.700 -0.038 0.000 2.430 83 N HA 0.501 5.241 4.740 -0.001 0.000 0.265 83 N C -0.820 174.679 175.510 -0.019 0.000 1.100 83 N CA -0.028 53.008 53.050 -0.024 0.000 0.961 83 N CB 1.156 39.610 38.487 -0.056 0.000 1.075 83 N HN 0.518 nan 8.380 nan 0.000 0.478 84 I N 2.321 122.921 120.570 0.050 0.000 2.404 84 I HA 0.313 4.483 4.170 -0.001 0.000 0.293 84 I C -0.661 175.624 176.117 0.279 0.000 0.992 84 I CA -0.686 60.668 61.300 0.090 0.000 1.149 84 I CB 1.160 39.188 38.000 0.047 0.000 1.315 84 I HN 0.179 nan 8.210 nan 0.000 0.446 85 F N 4.328 124.246 119.950 -0.054 0.000 2.347 85 F HA 0.527 5.053 4.527 -0.001 0.000 0.366 85 F C 0.791 176.560 175.800 -0.052 0.000 1.107 85 F CA -1.022 56.948 58.000 -0.049 0.000 1.058 85 F CB 1.246 40.210 39.000 -0.060 0.000 1.236 85 F HN 0.416 nan 8.300 nan 0.000 0.456 86 G N 3.361 112.202 108.800 0.067 0.000 2.525 86 G HA2 0.224 4.184 3.960 -0.001 0.000 0.287 86 G HA3 0.224 4.184 3.960 -0.001 0.000 0.287 86 G C 1.048 175.940 174.900 -0.013 0.000 1.350 86 G CA -0.581 44.529 45.100 0.016 0.000 1.039 86 G HN 0.601 nan 8.290 nan 0.000 0.513 87 R N 0.142 120.633 120.500 -0.015 0.000 2.139 87 R HA -0.159 4.180 4.340 -0.001 0.000 0.243 87 R C 2.432 178.712 176.300 -0.033 0.000 1.145 87 R CA 1.587 57.675 56.100 -0.019 0.000 0.976 87 R CB -0.188 30.104 30.300 -0.013 0.000 0.866 87 R HN 0.704 nan 8.270 nan 0.000 0.449 88 N N 1.169 119.840 118.700 -0.047 0.000 2.223 88 N HA -0.186 4.553 4.740 -0.001 0.000 0.185 88 N C 1.594 177.054 175.510 -0.084 0.000 1.016 88 N CA 1.484 54.499 53.050 -0.058 0.000 0.863 88 N CB -0.399 38.050 38.487 -0.063 0.000 0.983 88 N HN 0.295 nan 8.380 nan 0.000 0.429 89 L N -0.864 120.283 121.223 -0.128 0.000 2.354 89 L HA 0.117 4.456 4.340 -0.001 0.000 0.212 89 L C 1.992 178.823 176.870 -0.064 0.000 1.091 89 L CA 0.008 54.751 54.840 -0.161 0.000 0.828 89 L CB -0.246 41.572 42.059 -0.402 0.000 0.973 89 L HN 0.005 nan 8.230 nan 0.000 0.461 90 L N 0.437 121.644 121.223 -0.028 0.000 2.046 90 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 90 L C 2.919 179.787 176.870 -0.002 0.000 1.077 90 L CA 2.505 57.346 54.840 0.002 0.000 0.747 90 L CB -1.314 40.745 42.059 0.000 0.000 0.896 90 L HN 0.418 nan 8.230 nan 0.000 0.432 91 T N -3.227 111.320 114.554 -0.011 0.000 2.746 91 T HA -0.185 4.164 4.350 -0.001 0.000 0.267 91 T C 1.932 176.629 174.700 -0.005 0.000 1.039 91 T CA 1.099 63.196 62.100 -0.006 0.000 1.142 91 T CB -0.734 68.128 68.868 -0.010 0.000 0.866 91 T HN 0.245 nan 8.240 nan 0.000 0.444 92 A N 1.284 124.095 122.820 -0.015 0.000 2.019 92 A HA 0.182 4.501 4.320 -0.001 0.000 0.219 92 A C 2.373 179.958 177.584 0.002 0.000 1.164 92 A CA 1.149 53.178 52.037 -0.013 0.000 0.644 92 A CB -0.846 18.136 19.000 -0.031 0.000 0.805 92 A HN 0.562 nan 8.150 nan 0.000 0.449 93 L N -1.790 119.440 121.223 0.011 0.000 2.341 93 L HA 0.155 4.494 4.340 -0.001 0.000 0.214 93 L C 1.670 178.557 176.870 0.029 0.000 1.115 93 L CA 0.697 55.554 54.840 0.029 0.000 0.820 93 L CB -0.091 41.995 42.059 0.044 0.000 0.944 93 L HN 0.590 nan 8.230 nan 0.000 0.452 94 G N -0.024 108.789 108.800 0.021 0.000 2.140 94 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.211 94 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.211 94 G C 0.153 175.070 174.900 0.029 0.000 1.013 94 G CA -0.256 44.858 45.100 0.023 0.000 0.705 94 G HN 0.144 nan 8.290 nan 0.000 0.508 95 M N 0.585 120.201 119.600 0.027 0.000 2.255 95 M HA 0.587 5.067 4.480 -0.001 0.000 0.336 95 M C 0.641 176.956 176.300 0.025 0.000 1.135 95 M CA 0.027 55.345 55.300 0.030 0.000 1.145 95 M CB 1.695 34.306 32.600 0.017 0.000 1.473 95 M HN 0.354 nan 8.290 nan 0.000 0.462 96 S N 2.080 117.800 115.700 0.033 0.000 2.564 96 S HA 0.622 5.092 4.470 -0.001 0.000 0.274 96 S C -1.538 173.081 174.600 0.033 0.000 1.124 96 S CA -0.931 57.286 58.200 0.028 0.000 0.869 96 S CB 1.370 64.588 63.200 0.030 0.000 1.105 96 S HN 0.725 nan 8.310 nan 0.000 0.472 97 L N 3.403 124.641 121.223 0.026 0.000 2.272 97 L HA 0.568 4.907 4.340 -0.001 0.000 0.289 97 L C -1.069 175.819 176.870 0.030 0.000 1.032 97 L CA -0.475 54.382 54.840 0.028 0.000 0.810 97 L CB 1.029 43.099 42.059 0.018 0.000 1.205 97 L HN 0.785 nan 8.230 nan 0.000 0.422 98 N N 4.056 122.778 118.700 0.037 0.000 2.238 98 N HA 0.590 5.329 4.740 -0.001 0.000 0.302 98 N C -1.381 174.149 175.510 0.033 0.000 1.072 98 N CA -0.652 52.418 53.050 0.033 0.000 0.792 98 N CB 2.511 41.019 38.487 0.036 0.000 1.425 98 N HN 0.303 nan 8.380 nan 0.000 0.478 99 L N 0.000 121.239 121.223 0.027 0.000 2.949 99 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 99 L CA 0.000 54.855 54.840 0.025 0.000 0.813 99 L CB 0.000 42.072 42.059 0.021 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502