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 3js7_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSAPIAKVTG PSTGAVGRNI EFSGKDSKDE DGKIVSYDWD FGDGATSRGK DATA SEQUENCE NSVHAYKKAG TYNVTLKVTD DKGATATESF TIEIKNE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.782 3.960 -0.297 0.000 0.244 -1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 -1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 0 S N -1.102 114.589 115.700 -0.014 0.000 2.593 0 S HA 0.523 4.815 4.470 -0.297 0.000 0.217 0 S C 1.061 175.647 174.600 -0.023 0.000 0.966 0 S CA 0.972 59.161 58.200 -0.017 0.000 0.914 0 S CB 0.127 63.317 63.200 -0.017 0.000 0.776 0 S HN 1.727 nan 8.310 nan 0.000 0.523 1 A N 3.257 126.063 122.820 -0.024 0.000 2.310 1 A HA 0.712 4.854 4.320 -0.297 0.000 0.299 1 A C -2.287 175.277 177.584 -0.034 0.000 1.147 1 A CA -1.977 50.041 52.037 -0.031 0.000 0.818 1 A CB 0.319 19.302 19.000 -0.029 0.000 1.096 1 A HN 0.340 nan 8.150 nan 0.000 0.495 2 P HA 0.405 nan 4.420 nan 0.000 0.274 2 P C -0.880 176.394 177.300 -0.044 0.000 1.246 2 P CA -0.008 63.061 63.100 -0.051 0.000 0.795 2 P CB 0.700 32.350 31.700 -0.082 0.000 1.006 3 I N 0.342 120.893 120.570 -0.032 0.000 2.436 3 I HA 0.442 4.434 4.170 -0.297 0.000 0.289 3 I C 0.235 176.341 176.117 -0.019 0.000 1.010 3 I CA -0.966 60.322 61.300 -0.021 0.000 1.098 3 I CB 1.803 39.801 38.000 -0.003 0.000 1.266 3 I HN 0.290 nan 8.210 nan 0.000 0.434 4 A N 7.132 129.935 122.820 -0.029 0.000 2.309 4 A HA 0.731 4.872 4.320 -0.297 0.000 0.298 4 A C -0.431 177.165 177.584 0.020 0.000 1.165 4 A CA -0.478 51.542 52.037 -0.028 0.000 0.821 4 A CB 0.542 19.495 19.000 -0.079 0.000 1.102 4 A HN 0.575 nan 8.150 nan 0.000 0.500 5 K N 1.758 122.193 120.400 0.059 0.000 2.443 5 K HA 0.513 4.655 4.320 -0.297 0.000 0.252 5 K C -1.548 175.149 176.600 0.162 0.000 0.933 5 K CA -0.566 55.786 56.287 0.110 0.000 0.792 5 K CB 2.243 34.811 32.500 0.114 0.000 1.185 5 K HN 0.388 nan 8.250 nan 0.000 0.425 6 V N 2.304 122.358 119.914 0.232 0.000 2.417 6 V HA 0.355 4.297 4.120 -0.297 0.000 0.291 6 V C -0.135 176.178 176.094 0.365 0.000 1.024 6 V CA -0.578 61.925 62.300 0.337 0.000 0.861 6 V CB 1.705 33.769 31.823 0.402 0.000 0.985 6 V HN 0.699 nan 8.190 nan 0.000 0.436 7 T N 3.849 118.571 114.554 0.280 0.000 2.794 7 T HA 0.810 4.982 4.350 -0.297 0.000 0.280 7 T C 0.313 175.011 174.700 -0.004 0.000 0.987 7 T CA -0.182 62.031 62.100 0.188 0.000 0.993 7 T CB 1.578 70.533 68.868 0.145 0.000 0.939 7 T HN 1.106 nan 8.240 nan 0.000 0.449 8 G N 3.076 111.793 108.800 -0.138 0.000 2.488 8 G HA2 0.683 4.465 3.960 -0.297 0.000 0.301 8 G HA3 0.683 4.465 3.960 -0.297 0.000 0.301 8 G C -3.259 171.607 174.900 -0.057 0.000 1.339 8 G CA -0.988 43.850 45.100 -0.436 0.000 0.803 8 G HN 0.523 nan 8.290 nan 0.000 0.482 9 P HA 0.256 nan 4.420 nan 0.000 0.288 9 P C 0.841 178.368 177.300 0.378 0.000 1.267 9 P CA -0.223 62.948 63.100 0.118 0.000 0.815 9 P CB 1.917 33.595 31.700 -0.036 0.000 0.989 10 S N 0.796 116.677 115.700 0.302 0.000 2.453 10 S HA 0.003 4.295 4.470 -0.297 0.000 0.231 10 S C 0.928 175.638 174.600 0.183 0.000 1.005 10 S CA 0.800 59.142 58.200 0.238 0.000 0.949 10 S CB -0.960 62.292 63.200 0.086 0.000 0.774 10 S HN 0.750 nan 8.310 nan 0.000 0.510 11 T N -2.751 111.885 114.554 0.137 0.000 2.883 11 T HA 0.781 4.953 4.350 -0.297 0.000 0.296 11 T C -0.300 174.441 174.700 0.068 0.000 1.117 11 T CA -0.317 61.839 62.100 0.092 0.000 1.006 11 T CB 1.725 70.626 68.868 0.054 0.000 1.191 11 T HN 0.558 nan 8.240 nan 0.000 0.508 12 G N -0.548 108.286 108.800 0.057 0.000 2.608 12 G HA2 0.746 4.528 3.960 -0.297 0.000 0.291 12 G HA3 0.746 4.528 3.960 -0.297 0.000 0.291 12 G C -1.497 173.426 174.900 0.039 0.000 1.425 12 G CA -0.492 44.630 45.100 0.038 0.000 0.787 12 G HN 1.118 nan 8.290 nan 0.000 0.484 13 A N -0.344 122.493 122.820 0.028 0.000 2.324 13 A HA 0.735 4.877 4.320 -0.297 0.000 0.330 13 A C 0.313 177.921 177.584 0.039 0.000 1.165 13 A CA -0.482 51.570 52.037 0.026 0.000 0.813 13 A CB 1.312 20.316 19.000 0.005 0.000 1.197 13 A HN 1.376 nan 8.150 nan 0.000 0.484 14 V N 1.894 121.835 119.914 0.046 0.000 2.720 14 V HA 0.296 4.238 4.120 -0.297 0.000 0.307 14 V C 1.730 177.831 176.094 0.010 0.000 1.071 14 V CA 2.124 64.454 62.300 0.050 0.000 1.199 14 V CB 0.244 32.098 31.823 0.051 0.000 0.900 14 V HN 2.022 nan 8.190 nan 0.000 0.494 15 G N 4.038 112.830 108.800 -0.014 0.000 2.189 15 G HA2 -0.236 3.546 3.960 -0.297 0.000 0.267 15 G HA3 -0.236 3.546 3.960 -0.297 0.000 0.267 15 G C 0.270 175.123 174.900 -0.079 0.000 0.975 15 G CA 0.171 45.237 45.100 -0.057 0.000 0.644 15 G HN 0.580 nan 8.290 nan 0.000 0.537 16 R N 0.287 120.748 120.500 -0.066 0.000 2.486 16 R HA 0.426 4.588 4.340 -0.297 0.000 0.286 16 R C -0.098 176.130 176.300 -0.120 0.000 0.999 16 R CA -1.329 54.723 56.100 -0.080 0.000 0.993 16 R CB 0.212 30.479 30.300 -0.055 0.000 1.084 16 R HN 0.154 nan 8.270 nan 0.000 0.487 17 N N 2.116 120.733 118.700 -0.138 0.000 2.452 17 N HA 0.095 4.657 4.740 -0.297 0.000 0.266 17 N C -0.197 175.208 175.510 -0.176 0.000 1.175 17 N CA 0.164 53.107 53.050 -0.178 0.000 0.945 17 N CB 0.535 38.926 38.487 -0.159 0.000 1.063 17 N HN 0.310 nan 8.380 nan 0.000 0.472 18 I N 1.688 122.135 120.570 -0.205 0.000 2.336 18 I HA 0.236 4.228 4.170 -0.297 0.000 0.292 18 I C 0.684 176.549 176.117 -0.421 0.000 0.991 18 I CA -0.477 60.651 61.300 -0.287 0.000 1.227 18 I CB 0.827 38.712 38.000 -0.191 0.000 1.366 18 I HN 0.277 nan 8.210 nan 0.000 0.466 19 E N 5.673 125.576 120.200 -0.494 0.000 2.197 19 E HA 0.550 4.722 4.350 -0.297 0.000 0.281 19 E C -1.313 174.877 176.600 -0.683 0.000 0.995 19 E CA -0.328 55.813 56.400 -0.431 0.000 0.808 19 E CB 1.532 31.073 29.700 -0.265 0.000 1.093 19 E HN 0.283 nan 8.360 nan 0.000 0.394 20 F N 0.610 120.371 119.950 -0.315 0.000 2.579 20 F HA 0.508 4.801 4.527 -0.390 0.000 0.324 20 F C 0.393 176.005 175.800 -0.313 0.000 1.058 20 F CA -0.791 56.981 58.000 -0.380 0.000 0.944 20 F CB 2.211 40.841 39.000 -0.617 0.000 1.245 20 F HN 0.258 nan 8.300 nan 0.000 0.477 21 S N -0.639 115.142 115.700 0.136 0.000 2.546 21 S HA 0.615 4.907 4.470 -0.297 0.000 0.274 21 S C 0.125 175.003 174.600 0.464 0.000 1.121 21 S CA -0.152 58.183 58.200 0.225 0.000 0.887 21 S CB 1.562 64.811 63.200 0.081 0.000 1.094 21 S HN 0.904 nan 8.310 nan 0.000 0.474 22 G N 2.383 111.424 108.800 0.401 0.000 3.277 22 G HA2 0.102 3.884 3.960 -0.297 0.000 0.243 22 G HA3 0.102 3.884 3.960 -0.297 0.000 0.243 22 G C 1.080 176.108 174.900 0.214 0.000 1.107 22 G CA 0.056 45.334 45.100 0.297 0.000 0.771 22 G HN 0.804 nan 8.290 nan 0.000 0.544 23 K N 0.382 120.848 120.400 0.110 0.000 2.218 23 K HA -0.133 4.009 4.320 -0.297 0.000 0.205 23 K C 0.884 177.556 176.600 0.121 0.000 1.046 23 K CA 1.591 57.930 56.287 0.087 0.000 0.933 23 K CB -0.082 32.446 32.500 0.047 0.000 0.728 23 K HN -0.003 nan 8.250 nan 0.000 0.454 24 D N 1.140 121.616 120.400 0.127 0.000 2.349 24 D HA 0.056 4.518 4.640 -0.297 0.000 0.224 24 D C -0.177 176.187 176.300 0.106 0.000 1.029 24 D CA 0.242 54.306 54.000 0.107 0.000 0.879 24 D CB 0.225 41.088 40.800 0.105 0.000 0.906 24 D HN 0.152 nan 8.370 nan 0.000 0.528 25 S N 0.801 116.583 115.700 0.136 0.000 2.572 25 S HA 0.217 4.508 4.470 -0.297 0.000 0.279 25 S C 0.469 175.115 174.600 0.077 0.000 1.341 25 S CA -0.155 58.106 58.200 0.102 0.000 1.043 25 S CB 0.927 64.202 63.200 0.125 0.000 0.887 25 S HN 0.253 nan 8.310 nan 0.000 0.516 26 K N 0.595 121.017 120.400 0.036 0.000 2.480 26 K HA 0.714 4.856 4.320 -0.297 0.000 0.258 26 K C -2.009 174.591 176.600 -0.001 0.000 0.990 26 K CA -0.947 55.355 56.287 0.025 0.000 0.857 26 K CB 1.846 34.363 32.500 0.027 0.000 1.384 26 K HN 0.399 nan 8.250 nan 0.000 0.446 27 D N 0.941 121.340 120.400 -0.002 0.000 2.738 27 D HA 0.036 4.498 4.640 -0.297 0.000 0.218 27 D C -0.376 175.920 176.300 -0.007 0.000 1.345 27 D CA -0.392 53.599 54.000 -0.014 0.000 0.943 27 D CB 1.758 42.541 40.800 -0.030 0.000 1.514 27 D HN 0.749 nan 8.370 nan 0.000 0.585 28 E N 1.662 121.858 120.200 -0.007 0.000 2.489 28 E HA 0.026 4.198 4.350 -0.297 0.000 0.193 28 E C -0.056 176.540 176.600 -0.006 0.000 1.057 28 E CA 0.047 56.445 56.400 -0.003 0.000 0.866 28 E CB 0.470 30.169 29.700 -0.002 0.000 0.916 28 E HN 0.103 nan 8.360 nan 0.000 0.500 29 D N 0.115 120.509 120.400 -0.011 0.000 2.945 29 D HA 0.318 4.780 4.640 -0.297 0.000 0.366 29 D C -0.362 175.928 176.300 -0.016 0.000 1.352 29 D CA 0.258 54.250 54.000 -0.012 0.000 0.810 29 D CB 0.615 41.407 40.800 -0.014 0.000 1.170 29 D HN 0.284 nan 8.370 nan 0.000 0.461 30 G N 0.261 109.052 108.800 -0.015 0.000 2.369 30 G HA2 0.104 3.886 3.960 -0.297 0.000 0.307 30 G HA3 0.104 3.886 3.960 -0.297 0.000 0.307 30 G C -1.389 173.500 174.900 -0.018 0.000 1.327 30 G CA -1.129 43.960 45.100 -0.018 0.000 0.963 30 G HN 0.091 nan 8.290 nan 0.000 0.590 31 K N -0.136 120.252 120.400 -0.019 0.000 2.159 31 K HA 0.591 4.733 4.320 -0.297 0.000 0.266 31 K C 0.094 176.669 176.600 -0.041 0.000 0.975 31 K CA -0.693 55.586 56.287 -0.015 0.000 0.865 31 K CB 2.208 34.708 32.500 -0.001 0.000 1.087 31 K HN 0.391 nan 8.250 nan 0.000 0.446 32 I N 3.409 123.946 120.570 -0.055 0.000 2.533 32 I HA -0.085 3.906 4.170 -0.297 0.000 0.284 32 I C 1.352 177.399 176.117 -0.116 0.000 1.109 32 I CA -0.007 61.205 61.300 -0.147 0.000 1.412 32 I CB 0.803 38.658 38.000 -0.243 0.000 1.396 32 I HN 0.538 nan 8.210 nan 0.000 0.543 33 V N 2.072 121.903 119.914 -0.139 0.000 3.523 33 V HA 0.254 4.196 4.120 -0.297 0.000 0.255 33 V C 0.553 176.615 176.094 -0.053 0.000 1.226 33 V CA 0.484 62.749 62.300 -0.059 0.000 1.092 33 V CB 0.078 31.877 31.823 -0.041 0.000 0.817 33 V HN 0.728 nan 8.190 nan 0.000 0.458 34 S N -0.822 114.766 115.700 -0.187 0.000 2.556 34 S HA 0.797 5.089 4.470 -0.297 0.000 0.271 34 S C -1.616 172.782 174.600 -0.335 0.000 1.135 34 S CA -0.584 57.549 58.200 -0.112 0.000 0.858 34 S CB 1.855 65.023 63.200 -0.054 0.000 1.114 34 S HN 0.270 nan 8.310 nan 0.000 0.468 35 Y N 0.228 120.486 120.300 -0.070 0.000 2.346 35 Y HA 0.535 4.907 4.550 -0.297 0.000 0.332 35 Y C -0.596 175.162 175.900 -0.237 0.000 0.985 35 Y CA -0.669 57.318 58.100 -0.188 0.000 1.112 35 Y CB 1.977 40.390 38.460 -0.079 0.000 1.170 35 Y HN 0.668 nan 8.280 nan 0.000 0.447 36 D N 2.867 123.096 120.400 -0.284 0.000 2.502 36 D HA 0.235 4.697 4.640 -0.297 0.000 0.249 36 D C -1.288 174.738 176.300 -0.456 0.000 1.092 36 D CA -0.311 53.549 54.000 -0.232 0.000 0.839 36 D CB 1.619 42.326 40.800 -0.156 0.000 1.264 36 D HN 0.480 nan 8.370 nan 0.000 0.511 37 W N 1.144 122.303 121.300 -0.234 0.000 2.606 37 W HA 0.304 4.792 4.660 -0.287 0.000 0.332 37 W C 0.149 176.311 176.519 -0.595 0.000 1.052 37 W CA -0.655 56.402 57.345 -0.481 0.000 1.223 37 W CB 1.591 30.594 29.460 -0.761 0.000 1.383 37 W HN 0.088 nan 8.180 nan 0.000 0.524 38 D N 1.909 122.091 120.400 -0.363 0.000 2.593 38 D HA 0.214 4.676 4.640 -0.297 0.000 0.251 38 D C -0.444 175.638 176.300 -0.362 0.000 1.140 38 D CA -0.495 53.306 54.000 -0.332 0.000 0.855 38 D CB 1.205 41.919 40.800 -0.145 0.000 1.267 38 D HN 0.220 nan 8.370 nan 0.000 0.532 39 F N 1.526 121.406 119.950 -0.118 0.000 2.765 39 F HA 0.242 4.601 4.527 -0.279 0.000 0.302 39 F C 2.172 178.025 175.800 0.089 0.000 1.111 39 F CA 0.458 58.366 58.000 -0.154 0.000 1.359 39 F CB 0.348 38.986 39.000 -0.604 0.000 1.097 39 F HN 0.699 nan 8.300 nan 0.000 0.577 40 G N 0.545 109.473 108.800 0.213 0.000 2.199 40 G HA2 -0.321 3.461 3.960 -0.297 0.000 0.254 40 G HA3 -0.321 3.461 3.960 -0.297 0.000 0.254 40 G C 0.646 175.768 174.900 0.370 0.000 0.982 40 G CA 0.578 45.851 45.100 0.288 0.000 0.632 40 G HN 0.437 nan 8.290 nan 0.000 0.529 41 D N -0.361 120.229 120.400 0.317 0.000 2.462 41 D HA 0.436 4.898 4.640 -0.297 0.000 0.221 41 D C 1.647 178.049 176.300 0.170 0.000 1.173 41 D CA 0.483 54.664 54.000 0.301 0.000 0.831 41 D CB -0.320 40.640 40.800 0.266 0.000 1.001 41 D HN 1.549 nan 8.370 nan 0.000 0.499 42 G N -0.333 108.539 108.800 0.119 0.000 2.217 42 G HA2 -0.139 3.643 3.960 -0.297 0.000 0.246 42 G HA3 -0.139 3.643 3.960 -0.297 0.000 0.246 42 G C 0.497 175.424 174.900 0.045 0.000 0.990 42 G CA 0.028 45.173 45.100 0.075 0.000 0.627 42 G HN 0.831 nan 8.290 nan 0.000 0.522 43 A N 0.314 123.147 122.820 0.022 0.000 2.316 43 A HA 0.871 5.013 4.320 -0.297 0.000 0.284 43 A C 0.606 178.211 177.584 0.034 0.000 1.115 43 A CA 1.060 53.107 52.037 0.016 0.000 0.812 43 A CB 0.772 19.707 19.000 -0.109 0.000 1.064 43 A HN 1.787 nan 8.150 nan 0.000 0.489 44 T N -1.411 113.173 114.554 0.049 0.000 2.901 44 T HA 0.817 4.988 4.350 -0.297 0.000 0.293 44 T C -0.180 174.571 174.700 0.085 0.000 1.084 44 T CA -0.206 61.868 62.100 -0.043 0.000 1.008 44 T CB 1.687 70.533 68.868 -0.035 0.000 1.170 44 T HN 1.224 nan 8.240 nan 0.000 0.509 45 S N -0.492 115.236 115.700 0.047 0.000 2.757 45 S HA 0.744 5.036 4.470 -0.297 0.000 0.285 45 S C -1.705 173.042 174.600 0.245 0.000 1.196 45 S CA -0.973 57.334 58.200 0.178 0.000 0.856 45 S CB 1.396 64.772 63.200 0.293 0.000 1.212 45 S HN 0.905 nan 8.310 nan 0.000 0.516 46 R N -0.257 120.411 120.500 0.280 0.000 2.799 46 R HA 0.735 4.897 4.340 -0.297 0.000 0.270 46 R C -0.618 175.893 176.300 0.352 0.000 1.010 46 R CA -0.501 55.798 56.100 0.332 0.000 0.916 46 R CB 1.710 32.116 30.300 0.177 0.000 1.228 46 R HN 1.222 nan 8.270 nan 0.000 0.469 47 G N 0.949 109.986 108.800 0.395 0.000 2.428 47 G HA2 -0.147 3.635 3.960 -0.297 0.000 0.681 47 G HA3 -0.147 3.635 3.960 -0.297 0.000 0.681 47 G C -0.065 174.934 174.900 0.166 0.000 1.340 47 G CA -0.259 44.992 45.100 0.253 0.000 0.915 47 G HN 0.606 nan 8.290 nan 0.000 0.645 48 K N -0.176 120.076 120.400 -0.246 0.000 2.074 48 K HA -0.095 4.047 4.320 -0.297 0.000 0.209 48 K C 1.001 177.503 176.600 -0.163 0.000 1.048 48 K CA 1.666 57.519 56.287 -0.724 0.000 0.926 48 K CB -0.178 31.988 32.500 -0.557 0.000 0.713 48 K HN 0.582 nan 8.250 nan 0.000 0.444 49 N N -0.294 118.371 118.700 -0.060 0.000 2.430 49 N HA 0.146 4.707 4.740 -0.297 0.000 0.298 49 N C -1.198 174.239 175.510 -0.120 0.000 1.130 49 N CA -0.642 52.372 53.050 -0.059 0.000 0.894 49 N CB 1.824 40.267 38.487 -0.073 0.000 1.209 49 N HN 0.126 nan 8.380 nan 0.000 0.503 50 S N -0.361 115.153 115.700 -0.311 0.000 2.607 50 S HA 0.636 4.928 4.470 -0.297 0.000 0.273 50 S C -1.351 173.146 174.600 -0.173 0.000 1.148 50 S CA -0.761 57.249 58.200 -0.316 0.000 0.833 50 S CB 1.882 64.618 63.200 -0.774 0.000 1.130 50 S HN 0.312 nan 8.310 nan 0.000 0.470 51 V N 1.214 121.062 119.914 -0.109 0.000 2.841 51 V HA 0.816 4.758 4.120 -0.297 0.000 0.310 51 V C -1.941 173.962 176.094 -0.318 0.000 1.090 51 V CA -0.251 61.947 62.300 -0.170 0.000 0.930 51 V CB 2.129 33.859 31.823 -0.155 0.000 1.014 51 V HN 1.248 nan 8.190 nan 0.000 0.425 52 H N 3.849 122.569 119.070 -0.584 0.000 3.029 52 H HA 0.792 5.147 4.556 -0.335 0.000 0.358 52 H C -0.681 174.295 175.328 -0.587 0.000 1.129 52 H CA 0.371 55.905 56.048 -0.856 0.000 1.230 52 H CB 2.011 30.662 29.762 -1.851 0.000 1.827 52 H HN 0.988 nan 8.280 nan 0.000 0.530 53 A N 4.376 126.567 122.820 -1.049 0.000 2.271 53 A HA 0.485 4.627 4.320 -0.297 0.000 0.317 53 A C -1.342 175.642 177.584 -0.999 0.000 1.245 53 A CA -0.512 51.083 52.037 -0.738 0.000 0.857 53 A CB -0.007 18.744 19.000 -0.415 0.000 1.175 53 A HN 0.599 nan 8.150 nan 0.000 0.512 54 Y N 1.601 121.614 120.300 -0.480 0.000 2.319 54 Y HA 0.207 4.853 4.550 0.161 0.000 0.328 54 Y C 1.479 177.271 175.900 -0.180 0.000 1.133 54 Y CA 0.112 58.013 58.100 -0.331 0.000 1.265 54 Y CB 1.326 39.616 38.460 -0.284 0.000 1.218 54 Y HN 0.717 nan 8.280 nan 0.000 0.508 55 K N 1.823 122.241 120.400 0.030 0.000 2.323 55 K HA 0.098 4.240 4.320 -0.297 0.000 0.197 55 K C -0.224 176.431 176.600 0.093 0.000 1.043 55 K CA 0.697 57.004 56.287 0.033 0.000 0.997 55 K CB 0.318 32.829 32.500 0.018 0.000 0.807 55 K HN 0.564 nan 8.250 nan 0.000 0.497 56 K N 0.244 120.749 120.400 0.175 0.000 2.375 56 K HA 0.437 4.579 4.320 -0.297 0.000 0.249 56 K C -1.056 175.692 176.600 0.246 0.000 0.942 56 K CA -0.673 55.726 56.287 0.187 0.000 0.806 56 K CB 2.234 34.854 32.500 0.200 0.000 1.227 56 K HN -0.069 nan 8.250 nan 0.000 0.430 57 A N 1.071 123.984 122.820 0.155 0.000 2.425 57 A HA 0.697 4.839 4.320 -0.297 0.000 0.242 57 A C 0.388 178.026 177.584 0.090 0.000 1.077 57 A CA 0.862 52.975 52.037 0.126 0.000 0.781 57 A CB 0.085 19.123 19.000 0.063 0.000 1.020 57 A HN 0.833 nan 8.150 nan 0.000 0.494 58 G N -0.617 108.189 108.800 0.010 0.000 2.356 58 G HA2 0.442 4.224 3.960 -0.297 0.000 0.300 58 G HA3 0.442 4.224 3.960 -0.297 0.000 0.300 58 G C -0.745 173.939 174.900 -0.362 0.000 1.331 58 G CA -0.237 44.730 45.100 -0.221 0.000 0.905 58 G HN 0.958 nan 8.290 nan 0.000 0.587 59 T N 0.685 114.966 114.554 -0.456 0.000 2.799 59 T HA 0.659 4.831 4.350 -0.297 0.000 0.286 59 T C -1.168 173.184 174.700 -0.581 0.000 0.973 59 T CA 0.239 62.133 62.100 -0.344 0.000 1.035 59 T CB 0.802 69.566 68.868 -0.173 0.000 0.932 59 T HN 0.397 nan 8.240 nan 0.000 0.469 60 Y N 1.408 121.685 120.300 -0.039 0.000 2.477 60 Y HA 0.395 4.751 4.550 -0.323 0.000 0.347 60 Y C 0.279 176.240 175.900 0.103 0.000 0.981 60 Y CA -1.211 56.902 58.100 0.021 0.000 1.033 60 Y CB 1.556 39.980 38.460 -0.060 0.000 1.245 60 Y HN 0.584 nan 8.280 nan 0.000 0.455 61 N N 1.325 120.186 118.700 0.268 0.000 2.425 61 N HA 0.536 5.098 4.740 -0.297 0.000 0.268 61 N C -1.519 174.128 175.510 0.228 0.000 0.991 61 N CA -0.526 52.652 53.050 0.212 0.000 0.931 61 N CB 1.564 40.127 38.487 0.128 0.000 1.130 61 N HN 0.215 nan 8.380 nan 0.000 0.493 62 V N 1.837 121.895 119.914 0.241 0.000 2.394 62 V HA 0.465 4.407 4.120 -0.297 0.000 0.282 62 V C 0.288 176.441 176.094 0.098 0.000 1.031 62 V CA -0.577 61.803 62.300 0.132 0.000 0.881 62 V CB 1.184 33.001 31.823 -0.010 0.000 0.982 62 V HN 0.775 nan 8.190 nan 0.000 0.451 63 T N 3.286 117.840 114.554 -0.001 0.000 2.829 63 T HA 0.773 4.944 4.350 -0.297 0.000 0.280 63 T C -0.942 173.642 174.700 -0.193 0.000 0.999 63 T CA -0.708 61.359 62.100 -0.055 0.000 0.983 63 T CB 1.779 70.610 68.868 -0.061 0.000 0.968 63 T HN 0.435 nan 8.240 nan 0.000 0.446 64 L N 1.637 122.683 121.223 -0.296 0.000 2.362 64 L HA 0.720 4.882 4.340 -0.297 0.000 0.275 64 L C -0.509 176.127 176.870 -0.389 0.000 0.998 64 L CA -0.701 53.768 54.840 -0.619 0.000 0.820 64 L CB 1.737 43.291 42.059 -0.842 0.000 1.270 64 L HN 0.889 nan 8.230 nan 0.000 0.415 65 K N 5.010 125.174 120.400 -0.392 0.000 2.307 65 K HA 0.672 4.814 4.320 -0.297 0.000 0.263 65 K C -1.200 175.216 176.600 -0.307 0.000 0.973 65 K CA -0.787 55.336 56.287 -0.273 0.000 0.846 65 K CB 1.483 33.861 32.500 -0.205 0.000 1.100 65 K HN 0.615 nan 8.250 nan 0.000 0.438 66 V N 0.739 120.482 119.914 -0.284 0.000 2.532 66 V HA 0.631 4.573 4.120 -0.297 0.000 0.295 66 V C -0.567 175.366 176.094 -0.269 0.000 1.041 66 V CA -0.349 61.733 62.300 -0.364 0.000 0.926 66 V CB 1.547 33.132 31.823 -0.397 0.000 0.992 66 V HN 0.737 nan 8.190 nan 0.000 0.457 67 T N 4.088 118.473 114.554 -0.282 0.000 2.861 67 T HA 0.558 4.730 4.350 -0.297 0.000 0.287 67 T C -0.740 173.853 174.700 -0.179 0.000 1.003 67 T CA -0.360 61.628 62.100 -0.186 0.000 0.977 67 T CB 1.516 70.299 68.868 -0.142 0.000 0.996 67 T HN 1.101 nan 8.240 nan 0.000 0.448 68 D N 0.376 120.699 120.400 -0.127 0.000 2.549 68 D HA 0.244 4.706 4.640 -0.297 0.000 0.270 68 D C 0.651 176.909 176.300 -0.070 0.000 1.181 68 D CA -0.749 53.191 54.000 -0.102 0.000 1.070 68 D CB 0.388 41.138 40.800 -0.083 0.000 1.154 68 D HN 0.446 nan 8.370 nan 0.000 0.602 69 D N -1.709 118.660 120.400 -0.051 0.000 2.371 69 D HA -0.128 4.334 4.640 -0.297 0.000 0.221 69 D C 0.980 177.261 176.300 -0.031 0.000 0.986 69 D CA 0.758 54.737 54.000 -0.036 0.000 0.899 69 D CB -0.407 40.379 40.800 -0.024 0.000 0.902 69 D HN 0.638 nan 8.370 nan 0.000 0.530 70 K N -1.147 119.231 120.400 -0.035 0.000 2.373 70 K HA 0.383 4.525 4.320 -0.297 0.000 0.202 70 K C 1.234 177.813 176.600 -0.035 0.000 1.025 70 K CA 0.107 56.376 56.287 -0.030 0.000 1.115 70 K CB 0.175 32.659 32.500 -0.026 0.000 0.858 70 K HN 0.040 nan 8.250 nan 0.000 0.525 71 G N 0.597 109.370 108.800 -0.044 0.000 2.157 71 G HA2 -0.305 3.477 3.960 -0.297 0.000 0.248 71 G HA3 -0.305 3.477 3.960 -0.297 0.000 0.248 71 G C 0.264 175.133 174.900 -0.053 0.000 0.979 71 G CA -0.033 45.039 45.100 -0.047 0.000 0.650 71 G HN 0.671 nan 8.290 nan 0.000 0.529 72 A N 0.238 123.025 122.820 -0.055 0.000 2.388 72 A HA 0.803 4.944 4.320 -0.297 0.000 0.257 72 A C 0.773 178.312 177.584 -0.076 0.000 1.095 72 A CA 1.188 53.191 52.037 -0.057 0.000 0.791 72 A CB 0.505 19.475 19.000 -0.050 0.000 1.029 72 A HN 1.820 nan 8.150 nan 0.000 0.489 73 T N -1.602 112.908 114.554 -0.074 0.000 2.916 73 T HA 0.853 5.024 4.350 -0.297 0.000 0.292 73 T C -0.526 174.123 174.700 -0.086 0.000 1.064 73 T CA -0.131 61.913 62.100 -0.093 0.000 1.011 73 T CB 1.858 70.672 68.868 -0.090 0.000 1.152 73 T HN 2.054 nan 8.240 nan 0.000 0.510 74 A N 0.971 123.729 122.820 -0.104 0.000 2.574 74 A HA 0.792 4.934 4.320 -0.297 0.000 0.297 74 A C -0.439 177.082 177.584 -0.107 0.000 1.062 74 A CA -0.874 51.110 52.037 -0.088 0.000 0.686 74 A CB 1.641 20.595 19.000 -0.077 0.000 1.285 74 A HN 0.950 nan 8.150 nan 0.000 0.403 75 T N 0.773 115.275 114.554 -0.085 0.000 2.908 75 T HA 0.757 4.929 4.350 -0.297 0.000 0.290 75 T C -0.878 173.786 174.700 -0.061 0.000 1.034 75 T CA -0.311 61.732 62.100 -0.094 0.000 1.010 75 T CB 1.785 70.603 68.868 -0.084 0.000 1.068 75 T HN 0.785 nan 8.240 nan 0.000 0.481 76 E N 0.162 120.326 120.200 -0.059 0.000 2.413 76 E HA 0.674 4.846 4.350 -0.297 0.000 0.277 76 E C -1.400 175.214 176.600 0.022 0.000 0.958 76 E CA -0.555 55.842 56.400 -0.005 0.000 0.779 76 E CB 1.933 31.647 29.700 0.022 0.000 1.278 76 E HN 0.523 nan 8.360 nan 0.000 0.456 77 S N 1.132 116.873 115.700 0.068 0.000 2.648 77 S HA 0.782 5.074 4.470 -0.297 0.000 0.305 77 S C -1.387 173.347 174.600 0.223 0.000 1.094 77 S CA -0.575 57.695 58.200 0.116 0.000 0.983 77 S CB 0.798 64.042 63.200 0.074 0.000 1.101 77 S HN 0.415 nan 8.310 nan 0.000 0.514 78 F N 1.030 121.038 119.950 0.098 0.000 2.588 78 F HA 0.452 4.782 4.527 -0.327 0.000 0.314 78 F C -0.841 175.050 175.800 0.152 0.000 1.134 78 F CA -0.161 57.928 58.000 0.149 0.000 0.961 78 F CB 1.534 40.673 39.000 0.232 0.000 1.239 78 F HN 0.461 nan 8.300 nan 0.000 0.448 79 T N 7.273 121.773 114.554 -0.089 0.000 2.771 79 T HA 0.571 4.743 4.350 -0.297 0.000 0.281 79 T C -0.823 173.951 174.700 0.124 0.000 0.982 79 T CA -0.369 61.771 62.100 0.067 0.000 0.978 79 T CB 1.099 69.947 68.868 -0.032 0.000 0.930 79 T HN 0.589 nan 8.240 nan 0.000 0.447 80 I N 2.341 123.106 120.570 0.326 0.000 2.569 80 I HA 0.473 4.465 4.170 -0.297 0.000 0.296 80 I C -0.480 175.736 176.117 0.165 0.000 1.028 80 I CA -0.889 60.622 61.300 0.351 0.000 1.082 80 I CB 1.903 40.233 38.000 0.550 0.000 1.264 80 I HN 0.569 nan 8.210 nan 0.000 0.429 81 E N 7.728 127.995 120.200 0.111 0.000 2.134 81 E HA 0.364 4.536 4.350 -0.297 0.000 0.278 81 E C -1.358 175.276 176.600 0.057 0.000 0.959 81 E CA -0.721 55.708 56.400 0.048 0.000 0.783 81 E CB 1.061 30.775 29.700 0.023 0.000 1.095 81 E HN 0.413 nan 8.360 nan 0.000 0.399 82 I N 4.573 125.174 120.570 0.053 0.000 2.354 82 I HA 0.320 4.312 4.170 -0.297 0.000 0.292 82 I C -0.084 176.068 176.117 0.059 0.000 0.989 82 I CA -0.568 60.771 61.300 0.065 0.000 1.188 82 I CB 1.180 39.232 38.000 0.087 0.000 1.342 82 I HN 0.531 nan 8.210 nan 0.000 0.457 83 K N 4.388 124.816 120.400 0.048 0.000 2.385 83 K HA 0.424 4.566 4.320 -0.297 0.000 0.248 83 K C -0.595 176.026 176.600 0.035 0.000 0.955 83 K CA -0.877 55.431 56.287 0.035 0.000 0.816 83 K CB 1.803 34.316 32.500 0.023 0.000 1.250 83 K HN 0.364 nan 8.250 nan 0.000 0.434 84 N N 1.536 120.254 118.700 0.029 0.000 2.475 84 N HA 0.026 4.588 4.740 -0.297 0.000 0.267 84 N C -0.696 174.823 175.510 0.015 0.000 1.169 84 N CA 0.211 53.275 53.050 0.023 0.000 0.947 84 N CB 0.664 39.164 38.487 0.021 0.000 1.061 84 N HN 0.372 nan 8.380 nan 0.000 0.466 85 E N 0.000 120.207 120.200 0.012 0.000 2.725 85 E HA 0.000 4.172 4.350 -0.297 0.000 0.291 85 E CA 0.000 56.404 56.400 0.006 0.000 0.976 85 E CB 0.000 29.702 29.700 0.003 0.000 0.812 85 E HN 0.000 nan 8.360 nan 0.000 0.440