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_V 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 0.000 175.992 176.000 -0.014 0.000 1.003 7 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 7 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 8 E N -0.130 120.063 120.200 -0.011 0.000 2.431 8 E HA 0.785 5.135 4.350 0.000 0.000 0.268 8 E C -1.500 175.089 176.600 -0.020 0.000 0.953 8 E CA -1.006 55.393 56.400 -0.002 0.000 0.810 8 E CB 2.155 31.868 29.700 0.022 0.000 1.369 8 E HN 0.483 nan 8.360 nan 0.000 0.440 9 I N 2.275 122.830 120.570 -0.025 0.000 2.586 9 I HA 0.309 4.479 4.170 0.000 0.000 0.288 9 I C -1.144 174.886 176.117 -0.144 0.000 1.147 9 I CA -0.609 60.645 61.300 -0.078 0.000 1.047 9 I CB 1.603 39.556 38.000 -0.077 0.000 1.244 9 I HN 0.327 nan 8.210 nan 0.000 0.429 10 I N 6.742 127.191 120.570 -0.203 0.000 2.465 10 I HA 0.560 4.730 4.170 0.000 0.000 0.291 10 I C -0.422 175.522 176.117 -0.290 0.000 1.014 10 I CA -0.549 60.541 61.300 -0.350 0.000 1.093 10 I CB 1.637 39.445 38.000 -0.319 0.000 1.267 10 I HN 0.390 nan 8.210 nan 0.000 0.431 11 L N 4.206 125.235 121.223 -0.324 0.000 2.257 11 L HA 0.654 4.994 4.340 0.000 0.000 0.257 11 L C -0.065 176.705 176.870 -0.166 0.000 1.033 11 L CA -0.369 54.352 54.840 -0.198 0.000 0.835 11 L CB 2.129 44.103 42.059 -0.143 0.000 1.398 11 L HN 0.693 nan 8.230 nan 0.000 0.429 12 S N -0.967 114.693 115.700 -0.068 0.000 2.461 12 S HA 0.551 5.022 4.470 0.000 0.000 0.216 12 S C -0.926 173.695 174.600 0.036 0.000 1.201 12 S CA -0.806 57.383 58.200 -0.018 0.000 1.171 12 S CB 0.223 63.410 63.200 -0.022 0.000 1.169 12 S HN 0.482 nan 8.310 nan 0.000 0.456 13 c N 2.037 120.682 118.600 0.074 0.000 2.401 13 c HA 0.758 5.329 4.570 0.000 0.000 0.356 13 c C 0.317 174.478 174.090 0.119 0.000 1.192 13 c CA -0.623 55.768 56.329 0.104 0.000 2.028 13 c CB 1.012 43.602 42.510 0.134 0.000 2.344 13 c HN 0.873 nan 8.230 nan 0.000 0.525 14 E N 0.525 120.796 120.200 0.117 0.000 2.238 14 E HA 0.520 4.870 4.350 0.000 0.000 0.267 14 E C -1.137 175.545 176.600 0.137 0.000 0.887 14 E CA -0.325 56.144 56.400 0.116 0.000 0.769 14 E CB 1.723 31.474 29.700 0.085 0.000 1.187 14 E HN 0.485 nan 8.360 nan 0.000 0.416 15 I N 1.840 122.499 120.570 0.149 0.000 2.532 15 I HA 0.179 4.349 4.170 0.000 0.000 0.292 15 I C -0.257 175.938 176.117 0.129 0.000 1.014 15 I CA -0.281 61.120 61.300 0.167 0.000 1.340 15 I CB 0.558 38.672 38.000 0.189 0.000 1.422 15 I HN 0.395 nan 8.210 nan 0.000 0.528 16 N N 4.263 123.044 118.700 0.135 0.000 2.576 16 N HA 0.328 5.069 4.740 0.000 0.000 0.269 16 N C -1.112 174.461 175.510 0.105 0.000 1.058 16 N CA -0.430 52.681 53.050 0.101 0.000 0.860 16 N CB 1.498 40.034 38.487 0.082 0.000 1.249 16 N HN 0.832 nan 8.380 nan 0.000 0.525 17 S N 1.243 116.994 115.700 0.086 0.000 3.488 17 S HA -0.201 4.269 4.470 0.000 0.000 0.855 17 S C -0.430 174.232 174.600 0.102 0.000 1.215 17 S CA -0.229 58.018 58.200 0.077 0.000 0.871 17 S CB -0.367 62.867 63.200 0.056 0.000 0.571 17 S HN 0.436 nan 8.310 nan 0.000 0.285 18 I N 1.894 122.508 120.570 0.075 0.000 2.371 18 I HA 0.422 4.592 4.170 0.000 0.000 0.282 18 I C 0.565 176.718 176.117 0.060 0.000 1.031 18 I CA -0.292 61.047 61.300 0.065 0.000 1.180 18 I CB 0.567 38.578 38.000 0.017 0.000 1.336 18 I HN 0.736 nan 8.210 nan 0.000 0.467 19 E N 5.255 125.518 120.200 0.105 0.000 2.319 19 E HA 0.442 4.792 4.350 0.000 0.000 0.268 19 E C -0.014 176.614 176.600 0.047 0.000 1.050 19 E CA -0.497 55.953 56.400 0.084 0.000 0.878 19 E CB 1.354 31.132 29.700 0.130 0.000 1.066 19 E HN 0.334 nan 8.360 nan 0.000 0.406 20 R N 0.767 121.281 120.500 0.024 0.000 2.549 20 R HA 0.550 4.890 4.340 0.000 0.000 0.267 20 R C 0.534 176.836 176.300 0.004 0.000 1.045 20 R CA -0.453 55.647 56.100 0.001 0.000 1.115 20 R CB 1.217 31.512 30.300 -0.008 0.000 1.121 20 R HN 0.653 nan 8.270 nan 0.000 0.543 21 G N -0.239 108.553 108.800 -0.013 0.000 3.075 21 G HA2 0.121 4.081 3.960 0.000 0.000 0.156 21 G HA3 0.121 4.081 3.960 0.000 0.000 0.156 21 G C 0.601 175.493 174.900 -0.013 0.000 1.403 21 G CA 0.170 45.262 45.100 -0.014 0.000 1.033 21 G HN 0.600 nan 8.290 nan 0.000 0.589 22 S N -0.763 114.925 115.700 -0.019 0.000 2.696 22 S HA 0.257 4.727 4.470 0.000 0.000 0.172 22 S C 0.752 175.340 174.600 -0.019 0.000 0.767 22 S CA -0.258 57.932 58.200 -0.016 0.000 0.856 22 S CB -0.900 62.291 63.200 -0.016 0.000 0.782 22 S HN 0.234 nan 8.310 nan 0.000 0.582 23 L N 3.389 124.599 121.223 -0.022 0.000 2.720 23 L HA 0.006 4.346 4.340 0.000 0.000 0.289 23 L C 0.635 177.492 176.870 -0.023 0.000 1.232 23 L CA 0.557 55.385 54.840 -0.021 0.000 0.915 23 L CB -0.495 41.550 42.059 -0.024 0.000 1.184 23 L HN 0.340 nan 8.230 nan 0.000 0.491 24 K N 4.178 124.567 120.400 -0.019 0.000 2.561 24 K HA -0.097 4.223 4.320 0.000 0.000 0.280 24 K C 0.674 177.259 176.600 -0.024 0.000 0.975 24 K CA 0.361 56.636 56.287 -0.020 0.000 1.024 24 K CB 0.017 32.508 32.500 -0.016 0.000 0.883 24 K HN 0.679 nan 8.250 nan 0.000 0.496 25 N N 0.401 119.084 118.700 -0.028 0.000 2.829 25 N HA -0.193 4.547 4.740 0.000 0.000 0.250 25 N C -1.194 174.288 175.510 -0.047 0.000 1.090 25 N CA 0.682 53.710 53.050 -0.036 0.000 0.781 25 N CB -0.816 37.653 38.487 -0.030 0.000 1.124 25 N HN 0.397 nan 8.380 nan 0.000 0.559 26 L N 0.524 121.719 121.223 -0.047 0.000 2.376 26 L HA 0.533 4.873 4.340 0.000 0.000 0.275 26 L C -0.656 176.177 176.870 -0.061 0.000 0.987 26 L CA -0.079 54.727 54.840 -0.058 0.000 0.828 26 L CB 1.800 43.829 42.059 -0.049 0.000 1.249 26 L HN -0.028 nan 8.230 nan 0.000 0.409 27 S N 5.513 121.163 115.700 -0.083 0.000 2.526 27 S HA 0.667 5.137 4.470 0.000 0.000 0.293 27 S C -0.514 174.028 174.600 -0.097 0.000 1.092 27 S CA -0.583 57.568 58.200 -0.082 0.000 0.980 27 S CB 2.112 65.253 63.200 -0.097 0.000 1.048 27 S HN 0.418 nan 8.310 nan 0.000 0.483 28 I N 2.907 123.429 120.570 -0.080 0.000 2.359 28 I HA 0.407 4.577 4.170 0.000 0.000 0.294 28 I C -0.320 175.734 176.117 -0.104 0.000 0.987 28 I CA -0.541 60.681 61.300 -0.130 0.000 1.225 28 I CB 0.962 38.840 38.000 -0.203 0.000 1.366 28 I HN 0.586 nan 8.210 nan 0.000 0.466 29 I N 6.208 126.751 120.570 -0.046 0.000 2.307 29 I HA 0.202 4.372 4.170 0.000 0.000 0.287 29 I C -0.137 176.039 176.117 0.098 0.000 1.054 29 I CA -0.402 60.944 61.300 0.077 0.000 1.218 29 I CB 0.161 38.248 38.000 0.145 0.000 1.398 29 I HN 0.474 nan 8.210 nan 0.000 0.475 30 H N 6.664 125.819 119.070 0.142 0.000 2.562 30 H HA 0.520 5.076 4.556 0.000 0.000 0.314 30 H C -0.270 175.135 175.328 0.129 0.000 1.079 30 H CA -0.032 56.083 56.048 0.111 0.000 1.349 30 H CB 1.068 30.868 29.762 0.064 0.000 1.432 30 H HN 0.460 nan 8.280 nan 0.000 0.479 31 M N 1.319 121.067 119.600 0.248 0.000 2.716 31 M HA 0.369 4.849 4.480 0.000 0.000 0.307 31 M C -0.630 175.760 176.300 0.149 0.000 1.223 31 M CA -0.950 54.470 55.300 0.200 0.000 0.871 31 M CB 2.270 35.001 32.600 0.219 0.000 1.739 31 M HN 0.555 nan 8.290 nan 0.000 0.475 32 S N 0.043 115.818 115.700 0.124 0.000 2.596 32 S HA 0.591 5.061 4.470 0.000 0.000 0.318 32 S C -0.871 173.788 174.600 0.097 0.000 1.097 32 S CA -0.840 57.417 58.200 0.095 0.000 1.080 32 S CB 1.247 64.490 63.200 0.072 0.000 0.991 32 S HN 0.799 nan 8.310 nan 0.000 0.471 33 c N 2.460 121.124 118.600 0.106 0.000 2.547 33 c HA 0.556 5.126 4.570 0.000 0.000 0.411 33 c C 0.045 174.208 174.090 0.122 0.000 1.424 33 c CA -0.789 55.609 56.329 0.115 0.000 1.848 33 c CB 0.548 43.140 42.510 0.138 0.000 2.062 33 c HN 0.963 nan 8.230 nan 0.000 0.504 34 N N 2.516 121.294 118.700 0.131 0.000 2.454 34 N HA 0.186 4.926 4.740 0.000 0.000 0.285 34 N C -0.251 175.395 175.510 0.225 0.000 1.233 34 N CA 0.629 53.761 53.050 0.136 0.000 1.036 34 N CB -0.571 37.978 38.487 0.103 0.000 1.423 34 N HN 0.580 nan 8.380 nan 0.000 0.495 35 D N -0.393 120.081 120.400 0.125 0.000 3.059 35 D HA -0.243 4.397 4.640 0.000 0.000 0.220 35 D C -0.916 175.299 176.300 -0.142 0.000 1.169 35 D CA 0.989 54.997 54.000 0.014 0.000 0.902 35 D CB -1.639 39.173 40.800 0.021 0.000 1.116 35 D HN 0.472 nan 8.370 nan 0.000 0.417 36 F N 0.496 120.454 119.950 0.013 0.000 2.872 36 F HA 0.245 4.772 4.527 -0.000 0.000 0.363 36 F C 0.096 175.902 175.800 0.011 0.000 1.357 36 F CA -1.006 57.000 58.000 0.009 0.000 1.174 36 F CB 0.516 39.518 39.000 0.004 0.000 1.860 36 F HN -0.280 nan 8.300 nan 0.000 0.615 37 N N 2.530 121.289 118.700 0.099 0.000 2.407 37 N HA 0.281 5.021 4.740 0.000 0.000 0.250 37 N C -0.344 175.218 175.510 0.087 0.000 1.236 37 N CA 0.664 53.767 53.050 0.089 0.000 0.879 37 N CB 1.056 39.576 38.487 0.055 0.000 1.088 37 N HN 0.404 nan 8.380 nan 0.000 0.450 38 I N 0.141 120.752 120.570 0.067 0.000 2.686 38 I HA 0.277 4.447 4.170 0.000 0.000 0.295 38 I C -0.337 175.735 176.117 -0.075 0.000 1.114 38 I CA -0.653 60.633 61.300 -0.023 0.000 1.038 38 I CB 2.029 39.983 38.000 -0.078 0.000 1.238 38 I HN 0.503 nan 8.210 nan 0.000 0.420 39 S N 3.981 119.570 115.700 -0.185 0.000 2.569 39 S HA 0.784 5.254 4.470 0.000 0.000 0.280 39 S C -1.128 173.283 174.600 -0.315 0.000 1.111 39 S CA -0.698 57.367 58.200 -0.225 0.000 0.887 39 S CB 1.803 64.850 63.200 -0.255 0.000 1.095 39 S HN 0.302 nan 8.310 nan 0.000 0.476 40 F N 0.411 120.388 119.950 0.045 0.000 2.556 40 F HA 0.550 5.077 4.527 0.000 0.000 0.327 40 F C -0.042 175.662 175.800 -0.161 0.000 1.059 40 F CA -0.857 57.233 58.000 0.150 0.000 0.953 40 F CB 1.230 40.420 39.000 0.316 0.000 1.227 40 F HN 0.448 nan 8.300 nan 0.000 0.478 41 D N 2.328 122.645 120.400 -0.139 0.000 2.232 41 D HA 0.502 5.142 4.640 0.000 0.000 0.242 41 D C -0.436 175.843 176.300 -0.036 0.000 1.093 41 D CA 0.086 53.997 54.000 -0.148 0.000 0.845 41 D CB 1.341 41.986 40.800 -0.260 0.000 1.124 41 D HN 0.113 nan 8.370 nan 0.000 0.467 42 I N 2.358 122.864 120.570 -0.107 0.000 2.828 42 I HA 0.372 4.542 4.170 0.000 0.000 0.302 42 I C -0.248 175.780 176.117 -0.149 0.000 1.101 42 I CA -0.792 60.389 61.300 -0.198 0.000 1.031 42 I CB 1.897 39.671 38.000 -0.378 0.000 1.231 42 I HN 0.141 nan 8.210 nan 0.000 0.427 43 I N 3.304 123.789 120.570 -0.141 0.000 2.437 43 I HA 0.275 4.445 4.170 0.000 0.000 0.298 43 I C 0.983 177.033 176.117 -0.112 0.000 0.984 43 I CA -0.361 60.883 61.300 -0.093 0.000 1.214 43 I CB 1.140 39.111 38.000 -0.047 0.000 1.365 43 I HN 0.456 nan 8.210 nan 0.000 0.469 44 D N 2.160 122.510 120.400 -0.083 0.000 2.178 44 D HA -0.146 4.494 4.640 0.000 0.000 0.202 44 D C 2.029 178.290 176.300 -0.065 0.000 0.974 44 D CA 1.542 55.494 54.000 -0.080 0.000 0.841 44 D CB 0.096 40.863 40.800 -0.056 0.000 0.953 44 D HN 0.657 nan 8.370 nan 0.000 0.478 45 S N 0.171 115.844 115.700 -0.045 0.000 2.402 45 S HA -0.103 4.367 4.470 0.000 0.000 0.229 45 S C 1.903 176.488 174.600 -0.024 0.000 1.021 45 S CA 0.207 58.391 58.200 -0.026 0.000 0.974 45 S CB -0.299 62.894 63.200 -0.011 0.000 0.800 45 S HN 0.049 nan 8.310 nan 0.000 0.484 46 I N 2.148 122.692 120.570 -0.043 0.000 3.001 46 I HA 0.163 4.333 4.170 0.000 0.000 0.268 46 I C 0.555 176.628 176.117 -0.073 0.000 1.267 46 I CA 0.055 61.331 61.300 -0.039 0.000 1.472 46 I CB -1.571 36.395 38.000 -0.056 0.000 1.089 46 I HN 0.535 nan 8.210 nan 0.000 0.468 47 N N -0.868 117.769 118.700 -0.105 0.000 5.131 47 N HA -0.172 4.568 4.740 0.000 0.000 0.362 47 N C -0.609 174.751 175.510 -0.250 0.000 1.524 47 N CA 1.018 54.004 53.050 -0.107 0.000 2.717 47 N CB -0.336 38.142 38.487 -0.014 0.000 0.499 47 N HN 0.160 nan 8.380 nan 0.000 0.748 48 I N -0.404 120.033 120.570 -0.222 0.000 3.540 48 I HA 0.680 4.851 4.170 0.000 0.000 0.288 48 I C -0.217 175.833 176.117 -0.112 0.000 1.169 48 I CA -0.871 60.168 61.300 -0.435 0.000 1.038 48 I CB 0.715 38.546 38.000 -0.282 0.000 1.338 48 I HN 0.241 nan 8.210 nan 0.000 0.507 49 F N -0.278 119.622 119.950 -0.083 0.000 2.613 49 F HA 0.510 5.037 4.527 0.000 0.000 0.342 49 F C 0.630 176.421 175.800 -0.015 0.000 1.066 49 F CA -1.638 56.336 58.000 -0.042 0.000 1.002 49 F CB 1.026 40.000 39.000 -0.043 0.000 1.319 49 F HN 0.267 nan 8.300 nan 0.000 0.495 50 S N 0.019 115.848 115.700 0.216 0.000 2.576 50 S HA 0.076 4.546 4.470 0.000 0.000 0.276 50 S C 1.051 175.719 174.600 0.113 0.000 1.339 50 S CA -0.249 58.023 58.200 0.121 0.000 1.039 50 S CB 0.673 63.924 63.200 0.085 0.000 0.902 50 S HN 0.637 nan 8.310 nan 0.000 0.516 51 Q N 1.704 121.553 119.800 0.081 0.000 2.096 51 Q HA -0.145 4.195 4.340 0.000 0.000 0.208 51 Q C 0.317 176.369 176.000 0.087 0.000 0.993 51 Q CA 1.521 57.370 55.803 0.077 0.000 0.862 51 Q CB -0.031 28.741 28.738 0.057 0.000 0.915 51 Q HN 0.530 nan 8.270 nan 0.000 0.416 52 K N 0.433 120.879 120.400 0.077 0.000 2.535 52 K HA 0.298 4.618 4.320 0.000 0.000 0.253 52 K C -1.664 174.979 176.600 0.071 0.000 0.953 52 K CA -0.104 56.228 56.287 0.075 0.000 0.863 52 K CB 1.403 33.938 32.500 0.058 0.000 1.111 52 K HN -0.068 nan 8.250 nan 0.000 0.431 53 E N 3.242 123.491 120.200 0.083 0.000 2.363 53 E HA 0.177 4.527 4.350 0.000 0.000 0.281 53 E C -1.478 175.165 176.600 0.072 0.000 0.953 53 E CA -0.744 55.697 56.400 0.068 0.000 0.778 53 E CB 1.480 31.219 29.700 0.065 0.000 1.220 53 E HN 0.349 nan 8.360 nan 0.000 0.431 54 K N 2.203 122.635 120.400 0.054 0.000 2.349 54 K HA 0.305 4.625 4.320 0.000 0.000 0.289 54 K C -0.746 175.891 176.600 0.061 0.000 1.064 54 K CA -0.134 56.188 56.287 0.058 0.000 0.947 54 K CB 1.352 33.879 32.500 0.045 0.000 1.007 54 K HN 0.183 nan 8.250 nan 0.000 0.478 55 V N 3.319 123.287 119.914 0.089 0.000 3.126 55 V HA 0.402 4.522 4.120 0.000 0.000 0.314 55 V C -1.260 174.909 176.094 0.124 0.000 1.138 55 V CA -0.920 61.446 62.300 0.110 0.000 1.034 55 V CB 2.215 34.126 31.823 0.145 0.000 1.075 55 V HN 0.650 nan 8.190 nan 0.000 0.442 56 K N 2.725 123.229 120.400 0.174 0.000 2.323 56 K HA 0.775 5.095 4.320 0.000 0.000 0.259 56 K C -0.907 175.780 176.600 0.146 0.000 0.947 56 K CA -0.407 55.946 56.287 0.110 0.000 0.819 56 K CB 1.957 34.581 32.500 0.206 0.000 1.109 56 K HN 0.779 nan 8.250 nan 0.000 0.429 57 A N 3.811 126.618 122.820 -0.023 0.000 2.260 57 A HA 0.609 4.930 4.320 0.000 0.000 0.314 57 A C -1.106 176.389 177.584 -0.148 0.000 1.257 57 A CA -0.496 51.578 52.037 0.062 0.000 0.871 57 A CB -0.057 18.990 19.000 0.078 0.000 1.166 57 A HN 0.565 nan 8.150 nan 0.000 0.522 58 F N 1.834 121.762 119.950 -0.038 0.000 2.458 58 F HA 0.650 5.177 4.527 0.000 0.000 0.336 58 F C -0.174 175.585 175.800 -0.067 0.000 1.114 58 F CA -0.704 57.252 58.000 -0.074 0.000 0.987 58 F CB 1.941 40.862 39.000 -0.131 0.000 1.130 58 F HN 0.302 nan 8.300 nan 0.000 0.458 59 I N 2.506 123.125 120.570 0.081 0.000 2.503 59 I HA 0.440 4.611 4.170 0.000 0.000 0.282 59 I C -0.361 175.785 176.117 0.048 0.000 1.059 59 I CA 0.066 61.391 61.300 0.042 0.000 1.081 59 I CB 1.688 39.679 38.000 -0.014 0.000 1.210 59 I HN 0.505 nan 8.210 nan 0.000 0.450 60 S N 3.780 119.528 115.700 0.080 0.000 2.625 60 S HA 0.567 5.037 4.470 0.000 0.000 0.271 60 S C 0.166 174.817 174.600 0.085 0.000 1.161 60 S CA -0.641 57.590 58.200 0.051 0.000 0.820 60 S CB 1.594 64.807 63.200 0.022 0.000 1.137 60 S HN 0.586 nan 8.310 nan 0.000 0.470 61 K N 0.735 121.146 120.400 0.019 0.000 2.360 61 K HA 0.251 4.571 4.320 0.000 0.000 0.196 61 K C 0.630 177.099 176.600 -0.219 0.000 1.049 61 K CA -0.144 56.150 56.287 0.012 0.000 1.049 61 K CB 0.020 32.544 32.500 0.039 0.000 0.881 61 K HN 0.330 nan 8.250 nan 0.000 0.542 62 N N 1.754 120.339 118.700 -0.191 0.000 2.571 62 N HA -0.025 4.716 4.740 0.000 0.000 0.189 62 N C 0.258 175.548 175.510 -0.368 0.000 1.154 62 N CA 0.465 53.383 53.050 -0.220 0.000 0.907 62 N CB 0.132 38.548 38.487 -0.119 0.000 0.977 62 N HN 0.207 nan 8.380 nan 0.000 0.449 63 R N -1.750 118.365 120.500 -0.641 0.000 1.195 63 R HA -0.271 4.069 4.340 0.000 0.000 0.014 63 R C -0.188 175.935 176.300 -0.294 0.000 0.961 63 R CA 1.404 57.044 56.100 -0.767 0.000 1.984 63 R CB -1.232 28.669 30.300 -0.665 0.000 0.125 63 R HN 0.169 nan 8.270 nan 0.000 0.732 64 L N 0.262 121.372 121.223 -0.189 0.000 0.589 64 L HA -0.161 4.179 4.340 0.000 0.000 0.356 64 L C -0.087 176.776 176.870 -0.012 0.000 1.004 64 L CA 1.229 56.007 54.840 -0.104 0.000 1.223 64 L CB -0.449 41.530 42.059 -0.134 0.000 0.059 64 L HN 0.657 nan 8.230 nan 0.000 0.097 65 S N 3.597 119.281 115.700 -0.027 0.000 2.566 65 S HA 0.552 5.022 4.470 0.000 0.000 0.280 65 S C -0.474 174.181 174.600 0.091 0.000 1.343 65 S CA 0.637 58.813 58.200 -0.039 0.000 1.036 65 S CB 0.774 63.923 63.200 -0.086 0.000 0.866 65 S HN 1.687 nan 8.310 nan 0.000 0.526 66 Y N -2.170 118.124 120.300 -0.011 0.000 2.544 66 Y HA 0.728 5.278 4.550 0.000 0.000 0.342 66 Y C -0.479 175.428 175.900 0.012 0.000 1.062 66 Y CA -1.224 56.908 58.100 0.054 0.000 1.023 66 Y CB 0.589 39.074 38.460 0.041 0.000 1.308 66 Y HN 0.658 nan 8.280 nan 0.000 0.457 67 T N 0.746 115.366 114.554 0.110 0.000 2.948 67 T HA 0.230 4.580 4.350 0.000 0.000 0.285 67 T C 0.544 175.308 174.700 0.108 0.000 1.019 67 T CA -1.020 61.087 62.100 0.011 0.000 1.013 67 T CB 0.733 69.558 68.868 -0.071 0.000 1.117 67 T HN 0.730 nan 8.240 nan 0.000 0.533 68 N N 1.284 120.020 118.700 0.059 0.000 2.571 68 N HA -0.051 4.689 4.740 0.000 0.000 0.189 68 N C -0.046 175.511 175.510 0.078 0.000 1.154 68 N CA 0.547 53.648 53.050 0.085 0.000 0.907 68 N CB 0.023 38.540 38.487 0.051 0.000 0.977 68 N HN 0.503 nan 8.380 nan 0.000 0.449 69 D N 0.119 120.548 120.400 0.048 0.000 2.402 69 D HA 0.132 4.772 4.640 0.000 0.000 0.216 69 D C -0.006 176.319 176.300 0.041 0.000 1.128 69 D CA 0.118 54.133 54.000 0.024 0.000 0.833 69 D CB 0.572 41.352 40.800 -0.033 0.000 0.971 69 D HN 0.146 nan 8.370 nan 0.000 0.503 70 D N -0.106 120.368 120.400 0.123 0.000 2.687 70 D HA 0.305 4.945 4.640 0.000 0.000 0.264 70 D C -0.874 175.614 176.300 0.314 0.000 1.091 70 D CA -0.649 53.467 54.000 0.193 0.000 1.123 70 D CB 1.713 42.682 40.800 0.282 0.000 1.407 70 D HN -0.143 nan 8.370 nan 0.000 0.591 71 F N 1.417 121.474 119.950 0.179 0.000 2.496 71 F HA 0.480 5.007 4.527 0.000 0.000 0.341 71 F C -1.449 174.382 175.800 0.052 0.000 1.134 71 F CA -0.762 57.324 58.000 0.144 0.000 0.968 71 F CB 0.568 39.710 39.000 0.236 0.000 1.205 71 F HN 0.245 nan 8.300 nan 0.000 0.436 72 C N 3.359 122.373 119.300 -0.477 0.000 2.898 72 C HA 1.035 5.495 4.460 0.000 0.000 0.304 72 C C 0.335 175.029 174.990 -0.493 0.000 1.237 72 C CA -0.339 58.357 59.018 -0.536 0.000 1.529 72 C CB 1.260 28.748 27.740 -0.419 0.000 2.021 72 C HN 1.182 nan 8.230 nan 0.000 0.474 73 G N -0.046 108.521 108.800 -0.387 0.000 2.561 73 G HA2 0.785 4.745 3.960 0.000 0.000 0.310 73 G HA3 0.785 4.745 3.960 0.000 0.000 0.310 73 G C -1.721 173.086 174.900 -0.156 0.000 1.292 73 G CA -0.387 44.571 45.100 -0.236 0.000 0.811 73 G HN 1.238 nan 8.290 nan 0.000 0.482 74 H N -2.824 116.046 119.070 -0.334 0.000 3.094 74 H HA 0.776 5.333 4.556 0.000 0.000 0.346 74 H C -0.068 175.046 175.328 -0.357 0.000 1.238 74 H CA -0.123 55.604 56.048 -0.535 0.000 1.209 74 H CB 1.505 30.579 29.762 -1.145 0.000 1.911 74 H HN 1.533 nan 8.280 nan 0.000 0.540 75 G N 0.392 108.957 108.800 -0.391 0.000 2.635 75 G HA2 0.387 4.347 3.960 0.000 0.000 0.194 75 G HA3 0.387 4.347 3.960 0.000 0.000 0.194 75 G C -1.891 172.783 174.900 -0.377 0.000 1.198 75 G CA -0.635 44.330 45.100 -0.225 0.000 0.972 75 G HN 0.472 nan 8.290 nan 0.000 0.520 76 Y N -1.291 118.984 120.300 -0.042 0.000 2.944 76 Y HA 0.831 5.381 4.550 0.000 0.000 0.312 76 Y C 0.052 175.958 175.900 0.009 0.000 1.417 76 Y CA -0.965 57.129 58.100 -0.012 0.000 1.105 76 Y CB 1.408 39.863 38.460 -0.010 0.000 1.364 76 Y HN 0.397 nan 8.280 nan 0.000 0.540 77 I N 0.703 121.389 120.570 0.194 0.000 2.722 77 I HA 0.605 4.775 4.170 0.000 0.000 0.295 77 I C -1.578 174.592 176.117 0.089 0.000 1.161 77 I CA -0.923 60.443 61.300 0.110 0.000 1.032 77 I CB 2.400 40.447 38.000 0.077 0.000 1.244 77 I HN 0.164 nan 8.210 nan 0.000 0.421 78 V N 2.848 122.802 119.914 0.067 0.000 2.971 78 V HA 0.675 4.795 4.120 0.000 0.000 0.309 78 V C -0.586 175.533 176.094 0.042 0.000 1.130 78 V CA -0.526 61.803 62.300 0.048 0.000 0.964 78 V CB 2.290 34.134 31.823 0.036 0.000 1.029 78 V HN 0.780 nan 8.190 nan 0.000 0.427 79 T N 1.429 116.004 114.554 0.036 0.000 2.916 79 T HA 0.548 4.898 4.350 0.000 0.000 0.305 79 T C -0.018 174.696 174.700 0.023 0.000 1.119 79 T CA 0.051 62.171 62.100 0.033 0.000 1.008 79 T CB 2.167 71.060 68.868 0.042 0.000 1.129 79 T HN 1.023 nan 8.240 nan 0.000 0.480 80 E N 1.988 122.197 120.200 0.015 0.000 3.555 80 E HA 0.230 4.580 4.350 0.000 0.000 0.187 80 E C 0.408 177.006 176.600 -0.004 0.000 1.267 80 E CA -0.202 56.202 56.400 0.006 0.000 1.353 80 E CB 0.160 29.860 29.700 -0.000 0.000 2.031 80 E HN 0.336 nan 8.360 nan 0.000 0.522 81 L N 0.721 121.936 121.223 -0.014 0.000 2.717 81 L HA 0.334 4.674 4.340 0.000 0.000 0.239 81 L C 0.275 177.127 176.870 -0.030 0.000 1.086 81 L CA 0.335 55.155 54.840 -0.034 0.000 0.897 81 L CB 0.441 42.471 42.059 -0.048 0.000 1.214 81 L HN 0.189 nan 8.230 nan 0.000 0.508 82 K N -1.734 118.659 120.400 -0.012 0.000 2.443 82 K HA 0.471 4.791 4.320 0.000 0.000 0.251 82 K C -1.177 175.436 176.600 0.021 0.000 0.972 82 K CA -0.839 55.449 56.287 0.001 0.000 0.833 82 K CB 2.228 34.724 32.500 -0.006 0.000 1.317 82 K HN -0.298 nan 8.250 nan 0.000 0.441 83 D N 0.934 121.358 120.400 0.041 0.000 2.253 83 D HA 0.244 4.884 4.640 0.000 0.000 0.249 83 D C -1.074 175.254 176.300 0.046 0.000 1.049 83 D CA 0.019 54.049 54.000 0.051 0.000 0.929 83 D CB 1.576 42.419 40.800 0.072 0.000 1.176 83 D HN 0.645 nan 8.370 nan 0.000 0.437 84 S N 0.197 115.926 115.700 0.049 0.000 2.737 84 S HA 0.390 4.860 4.470 0.000 0.000 0.269 84 S C -0.649 173.995 174.600 0.074 0.000 1.150 84 S CA -0.960 57.271 58.200 0.051 0.000 1.077 84 S CB 0.643 63.856 63.200 0.023 0.000 1.075 84 S HN 0.303 nan 8.310 nan 0.000 0.476 85 S N 1.756 117.526 115.700 0.117 0.000 2.525 85 S HA 0.776 5.247 4.470 0.000 0.000 0.290 85 S C -0.210 174.515 174.600 0.207 0.000 1.152 85 S CA -0.624 57.657 58.200 0.136 0.000 1.072 85 S CB 1.563 64.825 63.200 0.103 0.000 1.027 85 S HN 0.991 nan 8.310 nan 0.000 0.500 86 S N 2.110 117.910 115.700 0.167 0.000 2.498 86 S HA 0.392 4.862 4.470 0.000 0.000 0.317 86 S C -0.728 173.966 174.600 0.156 0.000 1.090 86 S CA -0.817 57.480 58.200 0.162 0.000 1.089 86 S CB -0.043 63.209 63.200 0.088 0.000 0.997 86 S HN 0.692 nan 8.310 nan 0.000 0.470 87 N N 4.184 123.005 118.700 0.203 0.000 3.050 87 N HA 0.185 4.925 4.740 0.000 0.000 0.289 87 N C -0.427 175.088 175.510 0.008 0.000 1.209 87 N CA 0.015 53.103 53.050 0.064 0.000 1.154 87 N CB -0.860 37.718 38.487 0.152 0.000 1.444 87 N HN 0.756 nan 8.380 nan 0.000 0.529 88 N N 0.223 118.923 118.700 0.002 0.000 2.707 88 N HA -0.262 4.478 4.740 0.000 0.000 0.253 88 N C 0.985 176.493 175.510 -0.003 0.000 0.998 88 N CA 1.056 54.099 53.050 -0.013 0.000 0.751 88 N CB -0.817 37.636 38.487 -0.056 0.000 0.920 88 N HN 0.704 nan 8.380 nan 0.000 0.539 89 G N -1.663 107.144 108.800 0.011 0.000 3.532 89 G HA2 -0.218 3.742 3.960 0.000 0.000 0.196 89 G HA3 -0.218 3.742 3.960 0.000 0.000 0.196 89 G C -0.257 174.635 174.900 -0.014 0.000 2.074 89 G CA -0.264 44.836 45.100 -0.001 0.000 1.323 89 G HN 0.338 nan 8.290 nan 0.000 0.439 90 N N 1.644 120.348 118.700 0.007 0.000 2.381 90 N HA 0.548 5.288 4.740 0.000 0.000 0.241 90 N C 0.205 175.578 175.510 -0.227 0.000 1.279 90 N CA 0.436 53.433 53.050 -0.088 0.000 0.896 90 N CB 0.334 38.839 38.487 0.031 0.000 1.118 90 N HN 0.583 nan 8.380 nan 0.000 0.438 91 R N 0.503 120.683 120.500 -0.533 0.000 2.686 91 R HA 0.430 4.770 4.340 0.000 0.000 0.286 91 R C -1.167 174.632 176.300 -0.836 0.000 0.969 91 R CA -0.661 55.166 56.100 -0.454 0.000 0.898 91 R CB 1.354 31.526 30.300 -0.213 0.000 1.183 91 R HN 0.527 nan 8.270 nan 0.000 0.456 92 Y N 2.722 123.011 120.300 -0.018 0.000 2.349 92 Y HA 0.362 4.912 4.550 0.000 0.000 0.324 92 Y C -0.076 175.779 175.900 -0.075 0.000 1.005 92 Y CA -0.996 57.057 58.100 -0.078 0.000 1.240 92 Y CB 1.155 39.562 38.460 -0.088 0.000 1.117 92 Y HN 0.267 nan 8.280 nan 0.000 0.463 93 I N 2.692 123.264 120.570 0.004 0.000 2.532 93 I HA 0.357 4.527 4.170 0.000 0.000 0.292 93 I C 0.157 176.288 176.117 0.024 0.000 1.014 93 I CA -0.335 60.971 61.300 0.011 0.000 1.340 93 I CB 1.391 39.390 38.000 -0.000 0.000 1.422 93 I HN 0.561 nan 8.210 nan 0.000 0.528 94 T N 6.487 121.069 114.554 0.047 0.000 3.038 94 T HA 0.534 4.884 4.350 0.000 0.000 0.344 94 T C -0.012 174.726 174.700 0.064 0.000 1.054 94 T CA -0.328 61.820 62.100 0.081 0.000 1.092 94 T CB 0.597 69.538 68.868 0.123 0.000 1.031 94 T HN 0.251 nan 8.240 nan 0.000 0.482 95 I N 3.317 123.906 120.570 0.032 0.000 2.396 95 I HA 0.549 4.719 4.170 0.000 0.000 0.292 95 I C -0.442 175.606 176.117 -0.114 0.000 0.999 95 I CA -0.893 60.392 61.300 -0.026 0.000 1.310 95 I CB 1.128 39.116 38.000 -0.021 0.000 1.404 95 I HN 0.389 nan 8.210 nan 0.000 0.496 96 I N 3.291 123.757 120.570 -0.174 0.000 2.730 96 I HA 0.234 4.404 4.170 0.000 0.000 0.298 96 I C 1.026 177.012 176.117 -0.218 0.000 1.089 96 I CA 0.107 61.212 61.300 -0.325 0.000 1.041 96 I CB 2.184 39.916 38.000 -0.447 0.000 1.235 96 I HN 0.533 nan 8.210 nan 0.000 0.423 97 S N 3.227 118.799 115.700 -0.213 0.000 2.353 97 S HA -0.007 4.463 4.470 0.000 0.000 0.222 97 S C 0.212 174.726 174.600 -0.142 0.000 1.035 97 S CA 1.281 59.396 58.200 -0.142 0.000 1.025 97 S CB -0.140 62.994 63.200 -0.111 0.000 0.902 97 S HN 0.471 nan 8.310 nan 0.000 0.440 98 L N -0.779 120.359 121.223 -0.141 0.000 2.592 98 L HA 0.462 4.802 4.340 0.000 0.000 0.258 98 L C -2.042 174.798 176.870 -0.051 0.000 0.926 98 L CA -0.494 54.238 54.840 -0.180 0.000 0.885 98 L CB 0.911 42.875 42.059 -0.159 0.000 1.380 98 L HN 0.187 nan 8.230 nan 0.000 0.415 99 F N 2.744 122.669 119.950 -0.043 0.000 2.110 99 F HA 0.267 4.794 4.527 0.001 0.000 0.384 99 F C 0.703 176.500 175.800 -0.005 0.000 1.145 99 F CA 1.427 59.418 58.000 -0.014 0.000 1.279 99 F CB -1.237 37.762 39.000 -0.001 0.000 1.963 99 F HN 0.769 nan 8.300 nan 0.000 0.745 100 G N 1.292 110.206 108.800 0.190 0.000 2.554 100 G HA2 0.676 4.636 3.960 0.000 0.000 0.306 100 G HA3 0.676 4.636 3.960 0.000 0.000 0.306 100 G C -0.141 174.898 174.900 0.232 0.000 1.320 100 G CA -0.306 44.926 45.100 0.221 0.000 0.800 100 G HN 0.880 nan 8.290 nan 0.000 0.481 101 L N -1.725 119.694 121.223 0.327 0.000 3.417 101 L HA -0.250 4.090 4.340 0.000 0.000 0.368 101 L C 2.632 179.579 176.870 0.128 0.000 0.810 101 L CA 2.306 57.269 54.840 0.205 0.000 3.108 101 L CB -2.151 39.998 42.059 0.149 0.000 0.687 101 L HN 0.665 nan 8.230 nan 0.000 0.756 102 L N -0.852 120.447 121.223 0.127 0.000 1.965 102 L HA -0.248 4.092 4.340 0.000 0.000 0.226 102 L C 2.265 179.175 176.870 0.067 0.000 1.083 102 L CA 2.226 57.120 54.840 0.091 0.000 0.790 102 L CB -0.566 41.551 42.059 0.097 0.000 0.898 102 L HN 0.347 nan 8.230 nan 0.000 0.439 103 V N 0.056 120.014 119.914 0.073 0.000 0.734 103 V HA -0.400 3.720 4.120 0.000 0.000 0.093 103 V C 0.396 176.499 176.094 0.016 0.000 0.773 103 V CA 2.042 64.364 62.300 0.038 0.000 3.077 103 V CB -0.469 31.361 31.823 0.012 0.000 0.219 103 V HN 0.715 nan 8.190 nan 0.000 0.084 104 K N 2.522 122.919 120.400 -0.005 0.000 2.319 104 K HA 0.266 4.586 4.320 0.000 0.000 0.277 104 K C 0.154 176.757 176.600 0.005 0.000 1.111 104 K CA 0.602 56.886 56.287 -0.005 0.000 1.093 104 K CB -1.123 31.366 32.500 -0.018 0.000 0.910 104 K HN 0.536 nan 8.250 nan 0.000 0.452 105 I N 3.021 123.597 120.570 0.011 0.000 2.726 105 I HA -0.281 3.889 4.170 0.000 0.000 0.126 105 I C 0.366 176.496 176.117 0.021 0.000 0.882 105 I CA 0.613 61.923 61.300 0.017 0.000 2.787 105 I CB -1.486 36.522 38.000 0.014 0.000 0.548 105 I HN 0.767 nan 8.210 nan 0.000 0.353 106 I N 2.880 123.466 120.570 0.027 0.000 2.618 106 I HA 0.061 4.231 4.170 0.000 0.000 0.284 106 I C 0.666 176.805 176.117 0.036 0.000 1.146 106 I CA 1.016 62.335 61.300 0.031 0.000 1.425 106 I CB 0.731 38.755 38.000 0.041 0.000 1.383 106 I HN 0.381 nan 8.210 nan 0.000 0.562 107 S N 5.414 121.136 115.700 0.036 0.000 2.661 107 S HA 0.363 4.833 4.470 0.000 0.000 0.285 107 S C -0.111 174.521 174.600 0.053 0.000 1.138 107 S CA -0.707 57.519 58.200 0.043 0.000 0.855 107 S CB 1.536 64.760 63.200 0.040 0.000 1.136 107 S HN 0.638 nan 8.310 nan 0.000 0.484 108 N N 1.597 120.335 118.700 0.062 0.000 2.906 108 N HA 0.175 4.915 4.740 0.000 0.000 0.282 108 N C -0.404 175.177 175.510 0.120 0.000 1.293 108 N CA 0.260 53.361 53.050 0.085 0.000 1.059 108 N CB -0.133 38.398 38.487 0.074 0.000 1.388 108 N HN 0.265 nan 8.380 nan 0.000 0.533 109 K N -0.046 120.409 120.400 0.092 0.000 2.306 109 K HA 0.250 4.570 4.320 0.000 0.000 0.236 109 K C -0.077 176.514 176.600 -0.016 0.000 1.013 109 K CA -0.814 55.525 56.287 0.087 0.000 0.857 109 K CB 1.972 34.506 32.500 0.056 0.000 1.214 109 K HN 0.184 nan 8.250 nan 0.000 0.449 110 E N 1.255 121.369 120.200 -0.143 0.000 2.392 110 E HA 0.041 4.391 4.350 0.000 0.000 0.264 110 E C -1.082 175.400 176.600 -0.196 0.000 1.024 110 E CA 0.040 56.175 56.400 -0.441 0.000 0.903 110 E CB 0.610 30.000 29.700 -0.517 0.000 0.963 110 E HN 0.574 nan 8.360 nan 0.000 0.432 111 S N 3.083 118.645 115.700 -0.231 0.000 2.546 111 S HA 0.421 4.891 4.470 0.000 0.000 0.272 111 S C -0.997 173.550 174.600 -0.089 0.000 1.140 111 S CA -0.932 57.242 58.200 -0.045 0.000 0.920 111 S CB 0.556 63.740 63.200 -0.026 0.000 1.083 111 S HN 0.341 nan 8.310 nan 0.000 0.476 112 F N 2.337 122.237 119.950 -0.083 0.000 2.375 112 F HA 0.424 4.951 4.527 -0.000 0.000 0.362 112 F C 0.108 175.841 175.800 -0.111 0.000 1.129 112 F CA -1.037 56.915 58.000 -0.080 0.000 1.154 112 F CB 1.022 39.968 39.000 -0.091 0.000 1.205 112 F HN 0.531 nan 8.300 nan 0.000 0.513 113 L N 6.275 127.459 121.223 -0.064 0.000 2.312 113 L HA 0.343 4.683 4.340 0.000 0.000 0.287 113 L C -0.527 176.231 176.870 -0.188 0.000 1.091 113 L CA -0.084 54.673 54.840 -0.139 0.000 0.846 113 L CB -0.490 41.377 42.059 -0.320 0.000 1.219 113 L HN 0.428 nan 8.230 nan 0.000 0.439 114 K N 5.068 125.413 120.400 -0.093 0.000 2.259 114 K HA 0.668 4.988 4.320 0.000 0.000 0.249 114 K C -1.349 175.204 176.600 -0.078 0.000 0.942 114 K CA -0.914 55.260 56.287 -0.189 0.000 0.816 114 K CB 2.537 34.901 32.500 -0.227 0.000 1.155 114 K HN 0.334 nan 8.250 nan 0.000 0.428 115 I N 2.243 122.756 120.570 -0.094 0.000 2.534 115 I HA 0.226 4.396 4.170 0.000 0.000 0.288 115 I C -0.464 175.741 176.117 0.146 0.000 1.077 115 I CA -0.522 60.854 61.300 0.126 0.000 1.051 115 I CB 1.430 39.601 38.000 0.284 0.000 1.234 115 I HN 0.528 nan 8.210 nan 0.000 0.425 116 H N 0.000 119.159 119.070 0.148 0.000 2.539 116 H HA 0.000 4.556 4.556 0.000 0.000 0.296 116 H CA 0.000 56.072 56.048 0.041 0.000 1.023 116 H CB 0.000 29.784 29.762 0.036 0.000 1.292 116 H HN 0.000 nan 8.280 nan 0.000 0.496