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 2y0s_1_G DATA FIRST_RESID 7 DATA SEQUENCE QEIILScEIN SIERGSLKNL SIIHMScNDF NISFDIIDSI NIFSQKEKVK DATA SEQUENCE AFISKNRLSY TNDDFCGHGY IVTELKDSSS NNGNRYITII SLFGLLVKII DATA SEQUENCE SNKESFLKIH 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.993 176.000 -0.012 0.000 1.003 7 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 7 Q CB 0.000 28.730 28.738 -0.012 0.000 1.108 8 E N -0.115 120.079 120.200 -0.009 0.000 2.431 8 E HA 0.780 5.129 4.350 -0.001 0.000 0.268 8 E C -1.494 175.095 176.600 -0.019 0.000 0.953 8 E CA -1.001 55.398 56.400 -0.001 0.000 0.810 8 E CB 2.146 31.860 29.700 0.023 0.000 1.369 8 E HN 0.483 nan 8.360 nan 0.000 0.440 9 I N 2.326 122.881 120.570 -0.025 0.000 2.586 9 I HA 0.310 4.480 4.170 -0.001 0.000 0.288 9 I C -1.102 174.927 176.117 -0.145 0.000 1.147 9 I CA -0.626 60.627 61.300 -0.079 0.000 1.047 9 I CB 1.603 39.556 38.000 -0.078 0.000 1.244 9 I HN 0.327 nan 8.210 nan 0.000 0.429 10 I N 6.774 127.222 120.570 -0.203 0.000 2.406 10 I HA 0.546 4.716 4.170 -0.001 0.000 0.290 10 I C -0.407 175.536 176.117 -0.290 0.000 0.999 10 I CA -0.531 60.560 61.300 -0.349 0.000 1.124 10 I CB 1.579 39.388 38.000 -0.318 0.000 1.289 10 I HN 0.392 nan 8.210 nan 0.000 0.441 11 L N 4.347 125.375 121.223 -0.325 0.000 2.256 11 L HA 0.646 4.985 4.340 -0.001 0.000 0.261 11 L C -0.011 176.759 176.870 -0.167 0.000 1.022 11 L CA -0.348 54.372 54.840 -0.199 0.000 0.828 11 L CB 2.125 44.097 42.059 -0.145 0.000 1.374 11 L HN 0.697 nan 8.230 nan 0.000 0.436 12 S N -0.927 114.732 115.700 -0.069 0.000 2.461 12 S HA 0.545 5.014 4.470 -0.001 0.000 0.216 12 S C -0.910 173.711 174.600 0.035 0.000 1.201 12 S CA -0.819 57.370 58.200 -0.019 0.000 1.171 12 S CB 0.199 63.386 63.200 -0.022 0.000 1.169 12 S HN 0.483 nan 8.310 nan 0.000 0.456 13 c N 2.049 120.693 118.600 0.073 0.000 2.401 13 c HA 0.765 5.334 4.570 -0.001 0.000 0.356 13 c C 0.315 174.477 174.090 0.119 0.000 1.192 13 c CA -0.634 55.757 56.329 0.104 0.000 2.028 13 c CB 0.946 43.536 42.510 0.133 0.000 2.344 13 c HN 0.870 nan 8.230 nan 0.000 0.525 14 E N 0.517 120.788 120.200 0.118 0.000 2.248 14 E HA 0.512 4.862 4.350 -0.001 0.000 0.267 14 E C -1.174 175.508 176.600 0.136 0.000 0.877 14 E CA -0.327 56.142 56.400 0.115 0.000 0.759 14 E CB 1.744 31.495 29.700 0.085 0.000 1.182 14 E HN 0.489 nan 8.360 nan 0.000 0.418 15 I N 1.909 122.568 120.570 0.149 0.000 2.472 15 I HA 0.176 4.345 4.170 -0.001 0.000 0.290 15 I C -0.257 175.937 176.117 0.129 0.000 1.016 15 I CA -0.260 61.140 61.300 0.167 0.000 1.348 15 I CB 0.528 38.642 38.000 0.190 0.000 1.417 15 I HN 0.382 nan 8.210 nan 0.000 0.521 16 N N 4.502 123.283 118.700 0.135 0.000 2.573 16 N HA 0.336 5.075 4.740 -0.001 0.000 0.262 16 N C -1.063 174.510 175.510 0.105 0.000 1.029 16 N CA -0.433 52.678 53.050 0.102 0.000 0.882 16 N CB 1.480 40.017 38.487 0.083 0.000 1.204 16 N HN 0.831 nan 8.380 nan 0.000 0.519 17 S N 1.235 116.986 115.700 0.086 0.000 3.488 17 S HA -0.203 4.266 4.470 -0.001 0.000 0.855 17 S C -0.399 174.262 174.600 0.103 0.000 1.215 17 S CA -0.219 58.028 58.200 0.078 0.000 0.871 17 S CB -0.364 62.870 63.200 0.057 0.000 0.571 17 S HN 0.436 nan 8.310 nan 0.000 0.285 18 I N 1.863 122.478 120.570 0.075 0.000 2.371 18 I HA 0.431 4.600 4.170 -0.001 0.000 0.282 18 I C 0.606 176.759 176.117 0.060 0.000 1.031 18 I CA -0.283 61.056 61.300 0.066 0.000 1.180 18 I CB 0.576 38.586 38.000 0.018 0.000 1.336 18 I HN 0.737 nan 8.210 nan 0.000 0.467 19 E N 5.303 125.566 120.200 0.104 0.000 2.319 19 E HA 0.460 4.809 4.350 -0.001 0.000 0.268 19 E C -0.044 176.584 176.600 0.047 0.000 1.050 19 E CA -0.505 55.946 56.400 0.085 0.000 0.878 19 E CB 1.424 31.204 29.700 0.134 0.000 1.066 19 E HN 0.347 nan 8.360 nan 0.000 0.406 20 R N 0.637 121.152 120.500 0.025 0.000 2.596 20 R HA 0.561 4.901 4.340 -0.001 0.000 0.267 20 R C 0.513 176.815 176.300 0.004 0.000 1.026 20 R CA -0.491 55.609 56.100 0.001 0.000 1.087 20 R CB 1.256 31.552 30.300 -0.008 0.000 1.132 20 R HN 0.648 nan 8.270 nan 0.000 0.531 21 G N -0.263 108.529 108.800 -0.013 0.000 3.075 21 G HA2 0.116 4.076 3.960 -0.001 0.000 0.156 21 G HA3 0.116 4.076 3.960 -0.001 0.000 0.156 21 G C 0.588 175.480 174.900 -0.013 0.000 1.403 21 G CA 0.214 45.306 45.100 -0.013 0.000 1.033 21 G HN 0.600 nan 8.290 nan 0.000 0.589 22 S N -0.757 114.932 115.700 -0.018 0.000 2.885 22 S HA 0.262 4.731 4.470 -0.001 0.000 0.172 22 S C 0.710 175.299 174.600 -0.019 0.000 0.703 22 S CA -0.251 57.940 58.200 -0.016 0.000 0.820 22 S CB -0.907 62.284 63.200 -0.015 0.000 0.766 22 S HN 0.241 nan 8.310 nan 0.000 0.605 23 L N 3.418 124.628 121.223 -0.021 0.000 2.769 23 L HA 0.011 4.351 4.340 -0.001 0.000 0.293 23 L C 0.661 177.517 176.870 -0.023 0.000 1.224 23 L CA 0.546 55.373 54.840 -0.021 0.000 0.906 23 L CB -0.570 41.475 42.059 -0.023 0.000 1.193 23 L HN 0.348 nan 8.230 nan 0.000 0.488 24 K N 4.118 124.507 120.400 -0.019 0.000 2.561 24 K HA -0.113 4.207 4.320 -0.001 0.000 0.280 24 K C 0.669 177.254 176.600 -0.024 0.000 0.975 24 K CA 0.404 56.679 56.287 -0.020 0.000 1.024 24 K CB 0.002 32.493 32.500 -0.015 0.000 0.883 24 K HN 0.691 nan 8.250 nan 0.000 0.496 25 N N 0.431 119.114 118.700 -0.028 0.000 2.776 25 N HA -0.200 4.540 4.740 -0.001 0.000 0.250 25 N C -1.166 174.316 175.510 -0.047 0.000 1.112 25 N CA 0.738 53.766 53.050 -0.036 0.000 0.733 25 N CB -0.841 37.628 38.487 -0.030 0.000 1.097 25 N HN 0.389 nan 8.380 nan 0.000 0.558 26 L N 0.079 121.274 121.223 -0.047 0.000 2.409 26 L HA 0.565 4.905 4.340 -0.001 0.000 0.272 26 L C -0.733 176.100 176.870 -0.061 0.000 0.980 26 L CA -0.124 54.681 54.840 -0.058 0.000 0.826 26 L CB 2.033 44.062 42.059 -0.050 0.000 1.268 26 L HN -0.015 nan 8.230 nan 0.000 0.407 27 S N 5.386 121.036 115.700 -0.084 0.000 2.536 27 S HA 0.694 5.163 4.470 -0.001 0.000 0.287 27 S C -0.583 173.958 174.600 -0.097 0.000 1.101 27 S CA -0.579 57.572 58.200 -0.082 0.000 0.950 27 S CB 2.115 65.257 63.200 -0.097 0.000 1.056 27 S HN 0.443 nan 8.310 nan 0.000 0.481 28 I N 2.803 123.325 120.570 -0.080 0.000 2.359 28 I HA 0.424 4.594 4.170 -0.001 0.000 0.294 28 I C -0.422 175.632 176.117 -0.105 0.000 0.987 28 I CA -0.508 60.714 61.300 -0.131 0.000 1.225 28 I CB 1.031 38.909 38.000 -0.203 0.000 1.366 28 I HN 0.578 nan 8.210 nan 0.000 0.466 29 I N 6.110 126.651 120.570 -0.048 0.000 2.330 29 I HA 0.213 4.383 4.170 -0.001 0.000 0.286 29 I C -0.177 175.997 176.117 0.094 0.000 1.025 29 I CA -0.415 60.931 61.300 0.077 0.000 1.197 29 I CB 0.280 38.364 38.000 0.140 0.000 1.358 29 I HN 0.477 nan 8.210 nan 0.000 0.467 30 H N 6.736 125.892 119.070 0.144 0.000 2.562 30 H HA 0.522 5.077 4.556 -0.001 0.000 0.314 30 H C -0.298 175.108 175.328 0.130 0.000 1.079 30 H CA -0.047 56.069 56.048 0.112 0.000 1.349 30 H CB 1.044 30.844 29.762 0.064 0.000 1.432 30 H HN 0.456 nan 8.280 nan 0.000 0.479 31 M N 1.327 121.076 119.600 0.248 0.000 2.716 31 M HA 0.365 4.845 4.480 -0.001 0.000 0.307 31 M C -0.610 175.779 176.300 0.149 0.000 1.223 31 M CA -0.957 54.463 55.300 0.199 0.000 0.871 31 M CB 2.276 35.007 32.600 0.219 0.000 1.739 31 M HN 0.548 nan 8.290 nan 0.000 0.475 32 S N 0.080 115.854 115.700 0.124 0.000 2.640 32 S HA 0.596 5.065 4.470 -0.001 0.000 0.320 32 S C -0.878 173.780 174.600 0.097 0.000 1.097 32 S CA -0.824 57.432 58.200 0.094 0.000 1.092 32 S CB 1.211 64.454 63.200 0.072 0.000 0.988 32 S HN 0.795 nan 8.310 nan 0.000 0.470 33 c N 2.539 121.202 118.600 0.104 0.000 2.451 33 c HA 0.557 5.126 4.570 -0.001 0.000 0.391 33 c C 0.025 174.187 174.090 0.121 0.000 1.286 33 c CA -0.799 55.599 56.329 0.115 0.000 1.935 33 c CB 0.577 43.170 42.510 0.138 0.000 2.188 33 c HN 0.963 nan 8.230 nan 0.000 0.523 34 N N 2.582 121.360 118.700 0.129 0.000 2.454 34 N HA 0.179 4.918 4.740 -0.001 0.000 0.285 34 N C -0.226 175.418 175.510 0.223 0.000 1.233 34 N CA 0.638 53.769 53.050 0.136 0.000 1.036 34 N CB -0.575 37.975 38.487 0.103 0.000 1.423 34 N HN 0.587 nan 8.380 nan 0.000 0.495 35 D N -0.434 120.038 120.400 0.120 0.000 3.059 35 D HA -0.242 4.397 4.640 -0.001 0.000 0.220 35 D C -0.906 175.299 176.300 -0.158 0.000 1.169 35 D CA 0.985 54.988 54.000 0.005 0.000 0.902 35 D CB -1.675 39.129 40.800 0.007 0.000 1.116 35 D HN 0.476 nan 8.370 nan 0.000 0.417 36 F N 0.483 120.440 119.950 0.012 0.000 2.766 36 F HA 0.246 4.773 4.527 -0.001 0.000 0.355 36 F C 0.097 175.903 175.800 0.010 0.000 1.434 36 F CA -1.005 57.000 58.000 0.008 0.000 1.139 36 F CB 0.499 39.501 39.000 0.003 0.000 1.816 36 F HN -0.282 nan 8.300 nan 0.000 0.600 37 N N 2.469 121.229 118.700 0.100 0.000 2.412 37 N HA 0.251 4.990 4.740 -0.001 0.000 0.254 37 N C -0.352 175.210 175.510 0.087 0.000 1.232 37 N CA 0.696 53.799 53.050 0.088 0.000 0.880 37 N CB 0.980 39.499 38.487 0.054 0.000 1.076 37 N HN 0.399 nan 8.380 nan 0.000 0.458 38 I N 0.226 120.836 120.570 0.066 0.000 2.647 38 I HA 0.272 4.442 4.170 -0.001 0.000 0.295 38 I C -0.271 175.802 176.117 -0.074 0.000 1.078 38 I CA -0.654 60.631 61.300 -0.025 0.000 1.048 38 I CB 1.977 39.927 38.000 -0.083 0.000 1.239 38 I HN 0.491 nan 8.210 nan 0.000 0.421 39 S N 4.250 119.843 115.700 -0.178 0.000 2.570 39 S HA 0.793 5.262 4.470 -0.001 0.000 0.286 39 S C -1.105 173.315 174.600 -0.300 0.000 1.099 39 S CA -0.675 57.392 58.200 -0.221 0.000 0.913 39 S CB 1.779 64.829 63.200 -0.251 0.000 1.085 39 S HN 0.302 nan 8.310 nan 0.000 0.480 40 F N 0.343 120.316 119.950 0.038 0.000 2.538 40 F HA 0.540 5.067 4.527 -0.001 0.000 0.325 40 F C -0.129 175.573 175.800 -0.163 0.000 1.066 40 F CA -0.896 57.188 58.000 0.141 0.000 0.946 40 F CB 1.275 40.472 39.000 0.329 0.000 1.199 40 F HN 0.441 nan 8.300 nan 0.000 0.473 41 D N 2.491 122.809 120.400 -0.137 0.000 2.232 41 D HA 0.489 5.129 4.640 -0.001 0.000 0.242 41 D C -0.432 175.844 176.300 -0.039 0.000 1.093 41 D CA 0.078 53.988 54.000 -0.150 0.000 0.845 41 D CB 1.293 41.937 40.800 -0.261 0.000 1.124 41 D HN 0.124 nan 8.370 nan 0.000 0.467 42 I N 2.595 123.100 120.570 -0.109 0.000 2.730 42 I HA 0.375 4.544 4.170 -0.001 0.000 0.298 42 I C -0.163 175.862 176.117 -0.152 0.000 1.089 42 I CA -0.783 60.395 61.300 -0.205 0.000 1.041 42 I CB 1.869 39.641 38.000 -0.380 0.000 1.235 42 I HN 0.137 nan 8.210 nan 0.000 0.423 43 I N 3.539 124.023 120.570 -0.144 0.000 2.498 43 I HA 0.275 4.445 4.170 -0.001 0.000 0.301 43 I C 0.986 177.034 176.117 -0.115 0.000 0.984 43 I CA -0.369 60.875 61.300 -0.094 0.000 1.204 43 I CB 1.208 39.179 38.000 -0.049 0.000 1.362 43 I HN 0.459 nan 8.210 nan 0.000 0.471 44 D N 2.025 122.374 120.400 -0.085 0.000 2.144 44 D HA -0.147 4.492 4.640 -0.001 0.000 0.200 44 D C 2.044 178.305 176.300 -0.065 0.000 0.978 44 D CA 1.553 55.505 54.000 -0.080 0.000 0.833 44 D CB 0.064 40.831 40.800 -0.056 0.000 0.961 44 D HN 0.657 nan 8.370 nan 0.000 0.470 45 S N 0.252 115.926 115.700 -0.045 0.000 2.402 45 S HA -0.115 4.355 4.470 -0.001 0.000 0.229 45 S C 1.923 176.508 174.600 -0.025 0.000 1.021 45 S CA 0.242 58.427 58.200 -0.026 0.000 0.974 45 S CB -0.328 62.865 63.200 -0.012 0.000 0.800 45 S HN 0.046 nan 8.310 nan 0.000 0.484 46 I N 2.132 122.676 120.570 -0.044 0.000 2.756 46 I HA 0.147 4.316 4.170 -0.001 0.000 0.262 46 I C 0.591 176.663 176.117 -0.074 0.000 1.225 46 I CA 0.125 61.400 61.300 -0.042 0.000 1.472 46 I CB -1.578 36.387 38.000 -0.060 0.000 1.094 46 I HN 0.554 nan 8.210 nan 0.000 0.454 47 N N -0.923 117.714 118.700 -0.105 0.000 5.131 47 N HA -0.173 4.567 4.740 -0.001 0.000 0.362 47 N C -0.590 174.768 175.510 -0.253 0.000 1.524 47 N CA 0.974 53.958 53.050 -0.109 0.000 2.717 47 N CB -0.316 38.162 38.487 -0.015 0.000 0.499 47 N HN 0.168 nan 8.380 nan 0.000 0.748 48 I N -0.235 120.200 120.570 -0.225 0.000 3.436 48 I HA 0.675 4.845 4.170 -0.001 0.000 0.296 48 I C -0.159 175.897 176.117 -0.101 0.000 1.143 48 I CA -0.873 60.173 61.300 -0.424 0.000 1.009 48 I CB 0.667 38.500 38.000 -0.278 0.000 1.301 48 I HN 0.230 nan 8.210 nan 0.000 0.503 49 F N -0.226 119.675 119.950 -0.081 0.000 2.594 49 F HA 0.502 5.029 4.527 -0.001 0.000 0.335 49 F C 0.653 176.444 175.800 -0.014 0.000 1.058 49 F CA -1.644 56.332 58.000 -0.041 0.000 0.981 49 F CB 1.072 40.047 39.000 -0.041 0.000 1.289 49 F HN 0.274 nan 8.300 nan 0.000 0.490 50 S N 0.084 115.912 115.700 0.215 0.000 2.576 50 S HA 0.064 4.534 4.470 -0.001 0.000 0.276 50 S C 1.082 175.751 174.600 0.114 0.000 1.339 50 S CA -0.246 58.026 58.200 0.121 0.000 1.039 50 S CB 0.647 63.898 63.200 0.085 0.000 0.902 50 S HN 0.645 nan 8.310 nan 0.000 0.516 51 Q N 1.700 121.549 119.800 0.082 0.000 2.096 51 Q HA -0.147 4.193 4.340 -0.001 0.000 0.208 51 Q C 0.326 176.377 176.000 0.086 0.000 0.993 51 Q CA 1.518 57.368 55.803 0.077 0.000 0.862 51 Q CB -0.028 28.744 28.738 0.057 0.000 0.915 51 Q HN 0.526 nan 8.270 nan 0.000 0.416 52 K N 0.428 120.874 120.400 0.077 0.000 2.579 52 K HA 0.298 4.618 4.320 -0.001 0.000 0.250 52 K C -1.677 174.966 176.600 0.071 0.000 0.952 52 K CA -0.107 56.225 56.287 0.075 0.000 0.857 52 K CB 1.425 33.960 32.500 0.058 0.000 1.123 52 K HN -0.072 nan 8.250 nan 0.000 0.433 53 E N 3.275 123.524 120.200 0.082 0.000 2.352 53 E HA 0.187 4.536 4.350 -0.001 0.000 0.280 53 E C -1.457 175.186 176.600 0.071 0.000 0.930 53 E CA -0.756 55.684 56.400 0.067 0.000 0.765 53 E CB 1.497 31.235 29.700 0.063 0.000 1.219 53 E HN 0.355 nan 8.360 nan 0.000 0.434 54 K N 2.169 122.601 120.400 0.053 0.000 2.349 54 K HA 0.300 4.619 4.320 -0.001 0.000 0.289 54 K C -0.725 175.911 176.600 0.060 0.000 1.064 54 K CA -0.138 56.184 56.287 0.057 0.000 0.947 54 K CB 1.360 33.886 32.500 0.044 0.000 1.007 54 K HN 0.175 nan 8.250 nan 0.000 0.478 55 V N 3.297 123.264 119.914 0.087 0.000 3.126 55 V HA 0.400 4.520 4.120 -0.001 0.000 0.314 55 V C -1.234 174.934 176.094 0.123 0.000 1.138 55 V CA -0.913 61.452 62.300 0.109 0.000 1.034 55 V CB 2.213 34.123 31.823 0.144 0.000 1.075 55 V HN 0.652 nan 8.190 nan 0.000 0.442 56 K N 2.652 123.155 120.400 0.172 0.000 2.323 56 K HA 0.780 5.099 4.320 -0.001 0.000 0.259 56 K C -0.952 175.733 176.600 0.141 0.000 0.947 56 K CA -0.423 55.931 56.287 0.111 0.000 0.819 56 K CB 1.969 34.603 32.500 0.223 0.000 1.109 56 K HN 0.781 nan 8.250 nan 0.000 0.429 57 A N 3.720 126.517 122.820 -0.038 0.000 2.271 57 A HA 0.646 4.966 4.320 -0.001 0.000 0.317 57 A C -1.153 176.331 177.584 -0.167 0.000 1.245 57 A CA -0.521 51.549 52.037 0.055 0.000 0.857 57 A CB 0.020 19.066 19.000 0.077 0.000 1.175 57 A HN 0.567 nan 8.150 nan 0.000 0.512 58 F N 1.849 121.775 119.950 -0.039 0.000 2.458 58 F HA 0.645 5.172 4.527 -0.001 0.000 0.336 58 F C -0.221 175.537 175.800 -0.070 0.000 1.114 58 F CA -0.683 57.272 58.000 -0.076 0.000 0.987 58 F CB 1.946 40.866 39.000 -0.134 0.000 1.130 58 F HN 0.301 nan 8.300 nan 0.000 0.458 59 I N 2.591 123.208 120.570 0.079 0.000 2.503 59 I HA 0.465 4.635 4.170 -0.001 0.000 0.282 59 I C -0.316 175.829 176.117 0.047 0.000 1.059 59 I CA 0.070 61.393 61.300 0.039 0.000 1.081 59 I CB 1.683 39.672 38.000 -0.017 0.000 1.210 59 I HN 0.518 nan 8.210 nan 0.000 0.450 60 S N 3.801 119.549 115.700 0.079 0.000 2.656 60 S HA 0.562 5.032 4.470 -0.001 0.000 0.273 60 S C 0.126 174.781 174.600 0.093 0.000 1.168 60 S CA -0.626 57.607 58.200 0.054 0.000 0.817 60 S CB 1.615 64.830 63.200 0.025 0.000 1.146 60 S HN 0.585 nan 8.310 nan 0.000 0.475 61 K N 0.607 121.024 120.400 0.028 0.000 2.367 61 K HA 0.258 4.578 4.320 -0.001 0.000 0.195 61 K C 0.547 177.031 176.600 -0.193 0.000 1.060 61 K CA -0.141 56.166 56.287 0.034 0.000 1.022 61 K CB 0.030 32.559 32.500 0.049 0.000 0.894 61 K HN 0.337 nan 8.250 nan 0.000 0.540 62 N N 1.791 120.384 118.700 -0.178 0.000 2.571 62 N HA -0.002 4.737 4.740 -0.001 0.000 0.189 62 N C 0.224 175.519 175.510 -0.358 0.000 1.154 62 N CA 0.394 53.317 53.050 -0.212 0.000 0.907 62 N CB 0.158 38.577 38.487 -0.114 0.000 0.977 62 N HN 0.199 nan 8.380 nan 0.000 0.449 63 R N -1.561 118.550 120.500 -0.649 0.000 1.207 63 R HA -0.279 4.061 4.340 -0.001 0.000 0.017 63 R C -0.113 176.004 176.300 -0.305 0.000 0.961 63 R CA 1.483 57.116 56.100 -0.778 0.000 1.977 63 R CB -1.256 28.644 30.300 -0.667 0.000 0.138 63 R HN 0.180 nan 8.270 nan 0.000 0.729 64 L N 0.250 121.356 121.223 -0.195 0.000 0.591 64 L HA -0.178 4.162 4.340 -0.001 0.000 0.356 64 L C -0.030 176.830 176.870 -0.015 0.000 1.004 64 L CA 1.295 56.071 54.840 -0.107 0.000 1.223 64 L CB -0.395 41.583 42.059 -0.135 0.000 0.054 64 L HN 0.659 nan 8.230 nan 0.000 0.096 65 S N 3.437 119.120 115.700 -0.029 0.000 2.566 65 S HA 0.550 5.020 4.470 -0.001 0.000 0.280 65 S C -0.499 174.157 174.600 0.093 0.000 1.343 65 S CA 0.605 58.782 58.200 -0.038 0.000 1.036 65 S CB 0.824 63.973 63.200 -0.086 0.000 0.866 65 S HN 1.678 nan 8.310 nan 0.000 0.526 66 Y N -2.102 118.190 120.300 -0.013 0.000 2.544 66 Y HA 0.716 5.266 4.550 -0.001 0.000 0.342 66 Y C -0.479 175.427 175.900 0.010 0.000 1.062 66 Y CA -1.202 56.929 58.100 0.051 0.000 1.023 66 Y CB 0.562 39.045 38.460 0.040 0.000 1.308 66 Y HN 0.664 nan 8.280 nan 0.000 0.457 67 T N 0.802 115.414 114.554 0.097 0.000 2.923 67 T HA 0.223 4.572 4.350 -0.001 0.000 0.281 67 T C 0.567 175.330 174.700 0.105 0.000 0.995 67 T CA -0.997 61.107 62.100 0.006 0.000 0.985 67 T CB 0.662 69.486 68.868 -0.074 0.000 1.114 67 T HN 0.737 nan 8.240 nan 0.000 0.548 68 N N 1.244 119.978 118.700 0.056 0.000 2.571 68 N HA -0.047 4.693 4.740 -0.001 0.000 0.189 68 N C -0.046 175.510 175.510 0.077 0.000 1.154 68 N CA 0.511 53.612 53.050 0.084 0.000 0.907 68 N CB 0.020 38.537 38.487 0.050 0.000 0.977 68 N HN 0.500 nan 8.380 nan 0.000 0.449 69 D N 0.152 120.581 120.400 0.048 0.000 2.368 69 D HA 0.127 4.767 4.640 -0.001 0.000 0.218 69 D C -0.014 176.313 176.300 0.044 0.000 1.112 69 D CA 0.161 54.176 54.000 0.025 0.000 0.834 69 D CB 0.545 41.324 40.800 -0.034 0.000 0.953 69 D HN 0.144 nan 8.370 nan 0.000 0.505 70 D N -0.118 120.358 120.400 0.126 0.000 2.585 70 D HA 0.293 4.933 4.640 -0.001 0.000 0.254 70 D C -0.865 175.626 176.300 0.318 0.000 1.067 70 D CA -0.658 53.460 54.000 0.197 0.000 1.090 70 D CB 1.756 42.728 40.800 0.286 0.000 1.408 70 D HN -0.136 nan 8.370 nan 0.000 0.554 71 F N 1.420 121.483 119.950 0.190 0.000 2.460 71 F HA 0.494 5.021 4.527 -0.001 0.000 0.341 71 F C -1.368 174.464 175.800 0.053 0.000 1.130 71 F CA -0.731 57.357 58.000 0.148 0.000 0.962 71 F CB 0.578 39.715 39.000 0.229 0.000 1.171 71 F HN 0.248 nan 8.300 nan 0.000 0.436 72 C N 3.568 122.578 119.300 -0.483 0.000 2.994 72 C HA 1.026 5.486 4.460 -0.001 0.000 0.305 72 C C 0.311 175.010 174.990 -0.485 0.000 1.251 72 C CA -0.400 58.297 59.018 -0.536 0.000 1.478 72 C CB 1.217 28.708 27.740 -0.416 0.000 1.922 72 C HN 1.199 nan 8.230 nan 0.000 0.472 73 G N -0.019 108.552 108.800 -0.381 0.000 2.650 73 G HA2 0.803 4.763 3.960 -0.001 0.000 0.310 73 G HA3 0.803 4.763 3.960 -0.001 0.000 0.310 73 G C -1.710 173.109 174.900 -0.135 0.000 1.270 73 G CA -0.393 44.573 45.100 -0.223 0.000 0.810 73 G HN 1.234 nan 8.290 nan 0.000 0.493 74 H N -2.845 116.030 119.070 -0.324 0.000 3.094 74 H HA 0.787 5.342 4.556 -0.001 0.000 0.346 74 H C -0.063 175.044 175.328 -0.368 0.000 1.238 74 H CA -0.191 55.540 56.048 -0.529 0.000 1.209 74 H CB 1.562 30.646 29.762 -1.129 0.000 1.911 74 H HN 1.519 nan 8.280 nan 0.000 0.540 75 G N 0.330 108.879 108.800 -0.419 0.000 2.604 75 G HA2 0.375 4.335 3.960 -0.001 0.000 0.242 75 G HA3 0.375 4.335 3.960 -0.001 0.000 0.242 75 G C -1.924 172.710 174.900 -0.444 0.000 1.208 75 G CA -0.706 44.226 45.100 -0.281 0.000 0.912 75 G HN 0.470 nan 8.290 nan 0.000 0.502 76 Y N -1.221 119.052 120.300 -0.045 0.000 2.914 76 Y HA 0.827 5.376 4.550 -0.001 0.000 0.315 76 Y C 0.129 176.033 175.900 0.007 0.000 1.345 76 Y CA -0.943 57.148 58.100 -0.015 0.000 1.121 76 Y CB 1.510 39.962 38.460 -0.013 0.000 1.363 76 Y HN 0.386 nan 8.280 nan 0.000 0.566 77 I N 0.783 121.466 120.570 0.188 0.000 2.686 77 I HA 0.606 4.775 4.170 -0.001 0.000 0.295 77 I C -1.497 174.672 176.117 0.088 0.000 1.114 77 I CA -0.941 60.424 61.300 0.108 0.000 1.038 77 I CB 2.269 40.314 38.000 0.075 0.000 1.238 77 I HN 0.150 nan 8.210 nan 0.000 0.420 78 V N 2.956 122.910 119.914 0.066 0.000 2.925 78 V HA 0.658 4.777 4.120 -0.001 0.000 0.311 78 V C -0.527 175.592 176.094 0.042 0.000 1.104 78 V CA -0.531 61.798 62.300 0.048 0.000 0.954 78 V CB 2.229 34.073 31.823 0.035 0.000 1.022 78 V HN 0.765 nan 8.190 nan 0.000 0.427 79 T N 1.747 116.323 114.554 0.036 0.000 2.933 79 T HA 0.530 4.880 4.350 -0.001 0.000 0.305 79 T C 0.032 174.746 174.700 0.023 0.000 1.092 79 T CA -0.086 62.034 62.100 0.033 0.000 1.008 79 T CB 2.051 70.944 68.868 0.042 0.000 1.102 79 T HN 1.019 nan 8.240 nan 0.000 0.469 80 E N 2.447 122.657 120.200 0.016 0.000 3.275 80 E HA 0.231 4.580 4.350 -0.001 0.000 0.182 80 E C 0.396 176.994 176.600 -0.003 0.000 1.217 80 E CA -0.214 56.190 56.400 0.006 0.000 1.276 80 E CB 0.144 29.844 29.700 0.000 0.000 1.980 80 E HN 0.344 nan 8.360 nan 0.000 0.516 81 L N 0.679 121.894 121.223 -0.013 0.000 2.717 81 L HA 0.324 4.663 4.340 -0.001 0.000 0.239 81 L C 0.305 177.158 176.870 -0.029 0.000 1.086 81 L CA 0.356 55.176 54.840 -0.033 0.000 0.897 81 L CB 0.366 42.397 42.059 -0.047 0.000 1.214 81 L HN 0.196 nan 8.230 nan 0.000 0.508 82 K N -1.618 118.775 120.400 -0.011 0.000 2.443 82 K HA 0.464 4.784 4.320 -0.001 0.000 0.251 82 K C -1.110 175.503 176.600 0.022 0.000 0.972 82 K CA -0.835 55.453 56.287 0.002 0.000 0.833 82 K CB 2.187 34.684 32.500 -0.005 0.000 1.317 82 K HN -0.296 nan 8.250 nan 0.000 0.441 83 D N 1.042 121.468 120.400 0.042 0.000 2.283 83 D HA 0.196 4.836 4.640 -0.001 0.000 0.248 83 D C -1.014 175.313 176.300 0.046 0.000 1.072 83 D CA 0.072 54.103 54.000 0.051 0.000 0.929 83 D CB 1.472 42.315 40.800 0.072 0.000 1.182 83 D HN 0.645 nan 8.370 nan 0.000 0.433 84 S N 0.291 116.020 115.700 0.048 0.000 2.737 84 S HA 0.371 4.841 4.470 -0.001 0.000 0.269 84 S C -0.583 174.061 174.600 0.073 0.000 1.150 84 S CA -0.959 57.271 58.200 0.050 0.000 1.077 84 S CB 0.611 63.824 63.200 0.022 0.000 1.075 84 S HN 0.295 nan 8.310 nan 0.000 0.476 85 S N 1.885 117.654 115.700 0.114 0.000 2.541 85 S HA 0.753 5.222 4.470 -0.001 0.000 0.283 85 S C -0.156 174.567 174.600 0.205 0.000 1.196 85 S CA -0.602 57.678 58.200 0.133 0.000 1.062 85 S CB 1.511 64.771 63.200 0.099 0.000 1.009 85 S HN 0.930 nan 8.310 nan 0.000 0.502 86 S N 2.126 117.925 115.700 0.165 0.000 2.456 86 S HA 0.388 4.857 4.470 -0.001 0.000 0.316 86 S C -0.679 174.012 174.600 0.152 0.000 1.089 86 S CA -0.825 57.472 58.200 0.162 0.000 1.101 86 S CB -0.053 63.201 63.200 0.091 0.000 0.995 86 S HN 0.701 nan 8.310 nan 0.000 0.468 87 N N 4.171 122.991 118.700 0.201 0.000 3.050 87 N HA 0.184 4.924 4.740 -0.001 0.000 0.289 87 N C -0.384 175.131 175.510 0.008 0.000 1.209 87 N CA 0.016 53.105 53.050 0.063 0.000 1.154 87 N CB -0.853 37.729 38.487 0.159 0.000 1.444 87 N HN 0.746 nan 8.380 nan 0.000 0.529 88 N N 0.160 118.862 118.700 0.004 0.000 2.707 88 N HA -0.263 4.476 4.740 -0.001 0.000 0.253 88 N C 0.980 176.491 175.510 0.002 0.000 0.998 88 N CA 1.085 54.130 53.050 -0.008 0.000 0.751 88 N CB -0.856 37.600 38.487 -0.051 0.000 0.920 88 N HN 0.696 nan 8.380 nan 0.000 0.539 89 G N -1.797 107.013 108.800 0.015 0.000 4.020 89 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.195 89 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.195 89 G C -0.264 174.629 174.900 -0.012 0.000 1.819 89 G CA -0.266 44.835 45.100 0.002 0.000 1.109 89 G HN 0.326 nan 8.290 nan 0.000 0.385 90 N N 1.669 120.374 118.700 0.010 0.000 2.381 90 N HA 0.547 5.286 4.740 -0.001 0.000 0.241 90 N C 0.208 175.581 175.510 -0.229 0.000 1.279 90 N CA 0.425 53.423 53.050 -0.086 0.000 0.896 90 N CB 0.366 38.877 38.487 0.039 0.000 1.118 90 N HN 0.569 nan 8.380 nan 0.000 0.438 91 R N 0.619 120.805 120.500 -0.524 0.000 2.686 91 R HA 0.432 4.772 4.340 -0.001 0.000 0.286 91 R C -1.128 174.654 176.300 -0.864 0.000 0.969 91 R CA -0.669 55.162 56.100 -0.449 0.000 0.898 91 R CB 1.333 31.506 30.300 -0.213 0.000 1.183 91 R HN 0.525 nan 8.270 nan 0.000 0.456 92 Y N 2.674 122.964 120.300 -0.016 0.000 2.349 92 Y HA 0.359 4.909 4.550 -0.000 0.000 0.324 92 Y C -0.052 175.803 175.900 -0.075 0.000 1.005 92 Y CA -1.011 57.043 58.100 -0.077 0.000 1.240 92 Y CB 1.137 39.545 38.460 -0.087 0.000 1.117 92 Y HN 0.262 nan 8.280 nan 0.000 0.463 93 I N 2.764 123.336 120.570 0.004 0.000 2.532 93 I HA 0.337 4.506 4.170 -0.001 0.000 0.292 93 I C 0.163 176.294 176.117 0.024 0.000 1.014 93 I CA -0.323 60.983 61.300 0.011 0.000 1.340 93 I CB 1.324 39.324 38.000 0.000 0.000 1.422 93 I HN 0.566 nan 8.210 nan 0.000 0.528 94 T N 6.538 121.120 114.554 0.047 0.000 3.038 94 T HA 0.530 4.880 4.350 -0.001 0.000 0.344 94 T C -0.000 174.740 174.700 0.066 0.000 1.054 94 T CA -0.332 61.817 62.100 0.081 0.000 1.092 94 T CB 0.532 69.473 68.868 0.122 0.000 1.031 94 T HN 0.254 nan 8.240 nan 0.000 0.482 95 I N 3.365 123.956 120.570 0.034 0.000 2.396 95 I HA 0.527 4.697 4.170 -0.001 0.000 0.292 95 I C -0.420 175.631 176.117 -0.110 0.000 0.999 95 I CA -0.836 60.450 61.300 -0.023 0.000 1.310 95 I CB 1.036 39.025 38.000 -0.019 0.000 1.404 95 I HN 0.392 nan 8.210 nan 0.000 0.496 96 I N 3.640 124.108 120.570 -0.169 0.000 2.608 96 I HA 0.236 4.406 4.170 -0.001 0.000 0.295 96 I C 1.053 177.041 176.117 -0.216 0.000 1.049 96 I CA 0.123 61.230 61.300 -0.321 0.000 1.063 96 I CB 2.186 39.923 38.000 -0.438 0.000 1.248 96 I HN 0.541 nan 8.210 nan 0.000 0.424 97 S N 3.420 118.992 115.700 -0.214 0.000 2.359 97 S HA -0.016 4.454 4.470 -0.001 0.000 0.222 97 S C 0.212 174.726 174.600 -0.144 0.000 1.038 97 S CA 1.284 59.399 58.200 -0.142 0.000 1.051 97 S CB -0.137 62.996 63.200 -0.112 0.000 0.944 97 S HN 0.473 nan 8.310 nan 0.000 0.433 98 L N -0.717 120.421 121.223 -0.142 0.000 2.549 98 L HA 0.468 4.807 4.340 -0.001 0.000 0.259 98 L C -2.042 174.795 176.870 -0.054 0.000 0.934 98 L CA -0.484 54.248 54.840 -0.181 0.000 0.865 98 L CB 0.933 42.895 42.059 -0.162 0.000 1.352 98 L HN 0.208 nan 8.230 nan 0.000 0.410 99 F N 2.784 122.709 119.950 -0.042 0.000 2.110 99 F HA 0.266 4.792 4.527 -0.000 0.000 0.384 99 F C 0.686 176.484 175.800 -0.003 0.000 1.145 99 F CA 1.363 59.355 58.000 -0.013 0.000 1.279 99 F CB -1.304 37.696 39.000 -0.000 0.000 1.963 99 F HN 0.767 nan 8.300 nan 0.000 0.745 100 G N 1.141 110.056 108.800 0.192 0.000 2.554 100 G HA2 0.684 4.644 3.960 -0.001 0.000 0.306 100 G HA3 0.684 4.644 3.960 -0.001 0.000 0.306 100 G C -0.117 174.923 174.900 0.233 0.000 1.320 100 G CA -0.293 44.942 45.100 0.225 0.000 0.800 100 G HN 0.871 nan 8.290 nan 0.000 0.481 101 L N -1.733 119.685 121.223 0.325 0.000 3.417 101 L HA -0.249 4.091 4.340 -0.001 0.000 0.368 101 L C 2.623 179.569 176.870 0.126 0.000 0.810 101 L CA 2.314 57.275 54.840 0.202 0.000 3.108 101 L CB -2.144 40.004 42.059 0.149 0.000 0.687 101 L HN 0.657 nan 8.230 nan 0.000 0.756 102 L N -0.862 120.437 121.223 0.126 0.000 1.965 102 L HA -0.238 4.101 4.340 -0.001 0.000 0.226 102 L C 2.267 179.177 176.870 0.066 0.000 1.083 102 L CA 2.182 57.076 54.840 0.090 0.000 0.790 102 L CB -0.543 41.573 42.059 0.096 0.000 0.898 102 L HN 0.346 nan 8.230 nan 0.000 0.439 103 V N 0.145 120.103 119.914 0.072 0.000 0.734 103 V HA -0.400 3.719 4.120 -0.001 0.000 0.093 103 V C 0.420 176.523 176.094 0.015 0.000 0.773 103 V CA 2.032 64.355 62.300 0.037 0.000 3.077 103 V CB -0.482 31.348 31.823 0.010 0.000 0.219 103 V HN 0.726 nan 8.190 nan 0.000 0.084 104 K N 2.504 122.901 120.400 -0.005 0.000 2.320 104 K HA 0.223 4.542 4.320 -0.001 0.000 0.273 104 K C 0.146 176.749 176.600 0.005 0.000 1.146 104 K CA 0.653 56.937 56.287 -0.005 0.000 1.144 104 K CB -1.234 31.255 32.500 -0.018 0.000 0.878 104 K HN 0.545 nan 8.250 nan 0.000 0.458 105 I N 3.000 123.576 120.570 0.011 0.000 2.726 105 I HA -0.279 3.891 4.170 -0.001 0.000 0.126 105 I C 0.373 176.502 176.117 0.021 0.000 0.882 105 I CA 0.599 61.909 61.300 0.017 0.000 2.787 105 I CB -1.483 36.526 38.000 0.014 0.000 0.548 105 I HN 0.758 nan 8.210 nan 0.000 0.353 106 I N 2.952 123.538 120.570 0.027 0.000 2.618 106 I HA 0.084 4.254 4.170 -0.001 0.000 0.284 106 I C 0.643 176.782 176.117 0.036 0.000 1.146 106 I CA 1.002 62.320 61.300 0.031 0.000 1.425 106 I CB 0.790 38.814 38.000 0.040 0.000 1.383 106 I HN 0.379 nan 8.210 nan 0.000 0.562 107 S N 5.381 121.103 115.700 0.037 0.000 2.651 107 S HA 0.351 4.821 4.470 -0.001 0.000 0.279 107 S C -0.016 174.616 174.600 0.053 0.000 1.148 107 S CA -0.703 57.523 58.200 0.043 0.000 0.837 107 S CB 1.535 64.759 63.200 0.041 0.000 1.138 107 S HN 0.639 nan 8.310 nan 0.000 0.478 108 N N 1.497 120.234 118.700 0.062 0.000 2.683 108 N HA 0.138 4.877 4.740 -0.001 0.000 0.256 108 N C -0.312 175.271 175.510 0.122 0.000 1.270 108 N CA 0.355 53.456 53.050 0.084 0.000 0.954 108 N CB -0.139 38.391 38.487 0.072 0.000 1.289 108 N HN 0.261 nan 8.380 nan 0.000 0.508 109 K N 0.018 120.476 120.400 0.096 0.000 2.306 109 K HA 0.236 4.556 4.320 -0.001 0.000 0.236 109 K C -0.045 176.557 176.600 0.003 0.000 1.013 109 K CA -0.801 55.545 56.287 0.098 0.000 0.857 109 K CB 1.845 34.383 32.500 0.063 0.000 1.214 109 K HN 0.167 nan 8.250 nan 0.000 0.449 110 E N 1.323 121.454 120.200 -0.114 0.000 2.384 110 E HA 0.032 4.382 4.350 -0.001 0.000 0.266 110 E C -1.077 175.404 176.600 -0.199 0.000 1.012 110 E CA 0.035 56.184 56.400 -0.418 0.000 0.901 110 E CB 0.595 29.990 29.700 -0.508 0.000 0.967 110 E HN 0.567 nan 8.360 nan 0.000 0.435 111 S N 3.301 118.854 115.700 -0.245 0.000 2.548 111 S HA 0.422 4.892 4.470 -0.001 0.000 0.276 111 S C -0.943 173.592 174.600 -0.108 0.000 1.129 111 S CA -0.928 57.233 58.200 -0.065 0.000 0.931 111 S CB 0.573 63.752 63.200 -0.035 0.000 1.068 111 S HN 0.343 nan 8.310 nan 0.000 0.480 112 F N 2.368 122.266 119.950 -0.086 0.000 2.404 112 F HA 0.399 4.926 4.527 -0.001 0.000 0.359 112 F C 0.174 175.905 175.800 -0.115 0.000 1.134 112 F CA -1.009 56.941 58.000 -0.083 0.000 1.160 112 F CB 0.962 39.906 39.000 -0.093 0.000 1.186 112 F HN 0.515 nan 8.300 nan 0.000 0.526 113 L N 6.260 127.445 121.223 -0.063 0.000 2.334 113 L HA 0.299 4.638 4.340 -0.001 0.000 0.286 113 L C -0.425 176.332 176.870 -0.189 0.000 1.108 113 L CA -0.014 54.739 54.840 -0.144 0.000 0.875 113 L CB -0.662 41.199 42.059 -0.330 0.000 1.246 113 L HN 0.415 nan 8.230 nan 0.000 0.439 114 K N 4.798 125.143 120.400 -0.093 0.000 2.259 114 K HA 0.643 4.963 4.320 -0.001 0.000 0.249 114 K C -1.275 175.277 176.600 -0.080 0.000 0.942 114 K CA -0.916 55.256 56.287 -0.191 0.000 0.816 114 K CB 2.431 34.795 32.500 -0.228 0.000 1.155 114 K HN 0.306 nan 8.250 nan 0.000 0.428 115 I N 2.498 123.010 120.570 -0.097 0.000 2.499 115 I HA 0.232 4.402 4.170 -0.001 0.000 0.288 115 I C -0.359 175.845 176.117 0.144 0.000 1.048 115 I CA -0.542 60.830 61.300 0.120 0.000 1.062 115 I CB 1.355 39.526 38.000 0.284 0.000 1.238 115 I HN 0.519 nan 8.210 nan 0.000 0.426 116 H N 0.000 119.158 119.070 0.147 0.000 2.539 116 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 116 H CA 0.000 56.072 56.048 0.041 0.000 1.023 116 H CB 0.000 29.781 29.762 0.031 0.000 1.292 116 H HN 0.000 nan 8.280 nan 0.000 0.496