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 1bxn_1_K DATA FIRST_RESID 1 DATA SEQUENCE MRITQGTFSF LPELTDEQIT KQLEYCLNQG WAVGLEYTDD PHPRNTYWEM DATA SEQUENCE FGLPMFDLRD AAGILMEINN ARNTFPNHYI RVTAFDSTHT VESVVMSFIV DATA SEQUENCE NRPADEPGFR LVRQEEPGRT LRYSIESYA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 R N 2.744 123.273 120.500 0.048 0.000 3.170 2 R HA 0.366 4.706 4.340 -0.000 0.000 0.257 2 R C -2.038 174.323 176.300 0.102 0.000 1.139 2 R CA -0.684 55.453 56.100 0.062 0.000 1.158 2 R CB 1.336 31.634 30.300 -0.004 0.000 1.269 2 R HN 0.602 nan 8.270 nan 0.000 0.459 3 I N 3.477 124.146 120.570 0.166 0.000 2.578 3 I HA 0.046 4.216 4.170 -0.000 0.000 0.286 3 I C 0.866 177.068 176.117 0.142 0.000 1.126 3 I CA 0.901 62.303 61.300 0.169 0.000 1.380 3 I CB 1.479 39.567 38.000 0.146 0.000 1.408 3 I HN 0.538 nan 8.210 nan 0.000 0.532 4 T N 5.783 120.411 114.554 0.123 0.000 3.284 4 T HA 0.053 4.403 4.350 -0.000 0.000 0.249 4 T C 0.804 175.562 174.700 0.098 0.000 0.944 4 T CA -0.091 62.096 62.100 0.145 0.000 0.919 4 T CB -0.567 68.442 68.868 0.234 0.000 1.089 4 T HN 0.546 nan 8.240 nan 0.000 0.576 5 Q N 1.894 121.737 119.800 0.072 0.000 3.170 5 Q HA 0.444 4.784 4.340 -0.000 0.000 0.346 5 Q C 0.102 176.082 176.000 -0.033 0.000 1.333 5 Q CA -0.507 55.304 55.803 0.013 0.000 0.958 5 Q CB -0.499 28.260 28.738 0.036 0.000 1.600 5 Q HN 0.615 nan 8.270 nan 0.000 0.482 6 G N -0.022 108.756 108.800 -0.038 0.000 2.377 6 G HA2 0.098 4.058 3.960 -0.000 0.000 0.297 6 G HA3 0.098 4.058 3.960 -0.000 0.000 0.297 6 G C -0.923 173.901 174.900 -0.127 0.000 1.547 6 G CA -0.846 44.192 45.100 -0.104 0.000 0.833 6 G HN 0.131 nan 8.290 nan 0.000 0.583 7 T N 0.865 115.248 114.554 -0.284 0.000 2.926 7 T HA 0.357 4.707 4.350 -0.000 0.000 0.307 7 T C 0.978 175.404 174.700 -0.455 0.000 1.059 7 T CA 1.244 63.014 62.100 -0.549 0.000 1.122 7 T CB -0.072 68.202 68.868 -0.990 0.000 0.972 7 T HN 1.119 nan 8.240 nan 0.000 0.545 8 F N -0.571 119.423 119.950 0.073 0.000 2.825 8 F HA -0.289 4.238 4.527 -0.000 0.000 0.358 8 F C 1.849 177.730 175.800 0.135 0.000 0.639 8 F CA 0.450 58.511 58.000 0.101 0.000 1.153 8 F CB -2.277 36.780 39.000 0.095 0.000 1.610 8 F HN 0.555 nan 8.300 nan 0.000 0.305 9 S N -0.521 115.327 115.700 0.247 0.000 2.595 9 S HA -0.023 4.447 4.470 -0.000 0.000 0.235 9 S C 1.058 175.794 174.600 0.226 0.000 0.974 9 S CA 0.569 58.900 58.200 0.218 0.000 0.942 9 S CB -0.309 62.991 63.200 0.167 0.000 0.766 9 S HN 0.429 nan 8.310 nan 0.000 0.536 10 F N 1.152 121.162 119.950 0.099 0.000 2.727 10 F HA 0.410 4.937 4.527 -0.000 0.000 0.302 10 F C 0.449 176.300 175.800 0.084 0.000 1.097 10 F CA -0.064 57.983 58.000 0.078 0.000 1.330 10 F CB 0.209 39.245 39.000 0.060 0.000 1.084 10 F HN 0.048 nan 8.300 nan 0.000 0.578 11 L N 0.423 121.785 121.223 0.231 0.000 2.304 11 L HA 0.461 4.801 4.340 -0.000 0.000 0.268 11 L C -1.973 174.960 176.870 0.106 0.000 1.010 11 L CA -2.240 52.694 54.840 0.158 0.000 0.813 11 L CB 0.694 42.854 42.059 0.167 0.000 1.315 11 L HN -0.255 nan 8.230 nan 0.000 0.445 12 P HA 0.036 nan 4.420 nan 0.000 0.270 12 P C -0.818 176.525 177.300 0.072 0.000 1.223 12 P CA -0.393 62.738 63.100 0.052 0.000 0.785 12 P CB 0.476 32.195 31.700 0.032 0.000 0.923 13 E N 1.005 121.247 120.200 0.070 0.000 2.529 13 E HA 0.001 4.351 4.350 -0.000 0.000 0.259 13 E C 0.321 176.966 176.600 0.074 0.000 0.966 13 E CA 0.347 56.804 56.400 0.094 0.000 0.937 13 E CB 0.160 29.907 29.700 0.078 0.000 0.923 13 E HN 0.359 nan 8.360 nan 0.000 0.468 14 L N 2.541 123.829 121.223 0.108 0.000 2.461 14 L HA 0.034 4.374 4.340 -0.000 0.000 0.272 14 L C 1.207 178.070 176.870 -0.011 0.000 1.197 14 L CA 0.068 54.938 54.840 0.050 0.000 0.836 14 L CB 0.029 42.150 42.059 0.103 0.000 1.105 14 L HN 0.547 nan 8.230 nan 0.000 0.477 15 T N -2.907 111.622 114.554 -0.042 0.000 2.934 15 T HA 0.160 4.510 4.350 -0.000 0.000 0.283 15 T C 0.675 175.316 174.700 -0.098 0.000 1.005 15 T CA -0.928 61.135 62.100 -0.061 0.000 1.041 15 T CB 1.499 70.340 68.868 -0.046 0.000 1.042 15 T HN 0.469 nan 8.240 nan 0.000 0.505 16 D N 0.845 121.180 120.400 -0.109 0.000 2.228 16 D HA -0.110 4.530 4.640 -0.000 0.000 0.203 16 D C 1.718 177.963 176.300 -0.091 0.000 0.988 16 D CA 1.291 55.214 54.000 -0.127 0.000 0.864 16 D CB -0.029 40.711 40.800 -0.100 0.000 0.928 16 D HN 0.694 nan 8.370 nan 0.000 0.469 17 E N 0.523 120.683 120.200 -0.067 0.000 2.072 17 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 17 E C 2.198 178.766 176.600 -0.054 0.000 0.985 17 E CA 0.782 57.151 56.400 -0.051 0.000 0.801 17 E CB -0.163 29.511 29.700 -0.043 0.000 0.750 17 E HN 0.393 nan 8.360 nan 0.000 0.452 18 Q N -0.057 119.705 119.800 -0.064 0.000 2.079 18 Q HA -0.061 4.279 4.340 -0.000 0.000 0.200 18 Q C 2.296 178.264 176.000 -0.053 0.000 0.974 18 Q CA 0.995 56.755 55.803 -0.072 0.000 0.840 18 Q CB -0.119 28.568 28.738 -0.085 0.000 0.898 18 Q HN 0.318 nan 8.270 nan 0.000 0.430 19 I N 1.074 121.605 120.570 -0.064 0.000 2.163 19 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 19 I C 2.557 178.679 176.117 0.007 0.000 1.085 19 I CA 1.673 62.947 61.300 -0.043 0.000 1.347 19 I CB -0.776 37.056 38.000 -0.281 0.000 1.044 19 I HN 0.361 nan 8.210 nan 0.000 0.408 20 T N -0.695 113.845 114.554 -0.024 0.000 2.720 20 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 20 T C 1.784 176.500 174.700 0.027 0.000 1.037 20 T CA 1.188 63.291 62.100 0.005 0.000 1.144 20 T CB -0.416 68.445 68.868 -0.011 0.000 0.864 20 T HN 0.338 nan 8.240 nan 0.000 0.444 21 K N 0.718 121.123 120.400 0.009 0.000 2.032 21 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 21 K C 2.869 179.504 176.600 0.059 0.000 1.048 21 K CA 1.352 57.645 56.287 0.011 0.000 0.927 21 K CB -0.179 32.303 32.500 -0.031 0.000 0.712 21 K HN 0.313 nan 8.250 nan 0.000 0.441 22 Q N 0.911 120.759 119.800 0.080 0.000 2.050 22 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 22 Q C 2.339 178.475 176.000 0.225 0.000 0.980 22 Q CA 1.297 57.211 55.803 0.184 0.000 0.840 22 Q CB -0.434 28.444 28.738 0.234 0.000 0.898 22 Q HN 0.361 nan 8.270 nan 0.000 0.424 23 L N 0.749 122.076 121.223 0.173 0.000 2.043 23 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 23 L C 2.355 179.287 176.870 0.103 0.000 1.075 23 L CA 1.428 56.357 54.840 0.149 0.000 0.752 23 L CB -0.505 41.626 42.059 0.120 0.000 0.891 23 L HN 0.291 nan 8.230 nan 0.000 0.432 24 E N -0.840 119.411 120.200 0.087 0.000 2.051 24 E HA -0.275 4.075 4.350 -0.000 0.000 0.192 24 E C 2.070 178.697 176.600 0.045 0.000 0.991 24 E CA 1.499 57.931 56.400 0.053 0.000 0.799 24 E CB -0.285 29.443 29.700 0.046 0.000 0.748 24 E HN 0.387 nan 8.360 nan 0.000 0.449 25 Y N 1.441 121.708 120.300 -0.056 0.000 2.081 25 Y HA -0.358 4.192 4.550 -0.000 0.000 0.280 25 Y C 2.282 178.019 175.900 -0.273 0.000 1.163 25 Y CA 1.269 59.296 58.100 -0.122 0.000 1.135 25 Y CB -0.763 37.668 38.460 -0.048 0.000 0.970 25 Y HN 0.104 nan 8.280 nan 0.000 0.498 26 C N 0.153 119.315 119.300 -0.230 0.000 2.442 26 C HA -0.197 4.263 4.460 -0.000 0.000 0.279 26 C C 2.888 177.647 174.990 -0.384 0.000 1.237 26 C CA 1.262 60.068 59.018 -0.352 0.000 1.722 26 C CB -1.589 26.249 27.740 0.164 0.000 2.056 26 C HN 0.596 nan 8.230 nan 0.000 0.469 27 L N 1.150 122.287 121.223 -0.142 0.000 2.127 27 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 27 L C 2.146 178.914 176.870 -0.170 0.000 1.089 27 L CA 1.757 56.541 54.840 -0.094 0.000 0.757 27 L CB -0.865 41.185 42.059 -0.015 0.000 0.899 27 L HN 0.526 nan 8.230 nan 0.000 0.434 28 N N -0.918 117.645 118.700 -0.229 0.000 2.244 28 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 28 N C 1.625 176.930 175.510 -0.341 0.000 1.016 28 N CA 0.643 53.562 53.050 -0.218 0.000 0.866 28 N CB 0.076 38.469 38.487 -0.157 0.000 0.980 28 N HN 0.324 nan 8.380 nan 0.000 0.430 29 Q N -0.301 119.103 119.800 -0.661 0.000 2.451 29 Q HA 0.125 4.465 4.340 -0.000 0.000 0.206 29 Q C 0.848 176.518 176.000 -0.550 0.000 0.947 29 Q CA 0.462 55.757 55.803 -0.847 0.000 0.937 29 Q CB 0.445 28.036 28.738 -1.912 0.000 1.025 29 Q HN 0.418 nan 8.270 nan 0.000 0.511 30 G N 0.768 109.365 108.800 -0.338 0.000 2.212 30 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.255 30 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.255 30 G C -0.804 174.206 174.900 0.183 0.000 1.062 30 G CA -0.201 44.873 45.100 -0.043 0.000 0.815 30 G HN 0.104 nan 8.290 nan 0.000 0.497 31 W N 0.004 121.300 121.300 -0.007 0.000 2.417 31 W HA 0.767 5.427 4.660 -0.000 0.000 0.317 31 W C 0.511 177.042 176.519 0.019 0.000 1.121 31 W CA -1.500 55.849 57.345 0.007 0.000 1.208 31 W CB 1.056 30.484 29.460 -0.053 0.000 1.253 31 W HN 0.661 nan 8.180 nan 0.000 0.533 32 A N 2.738 125.716 122.820 0.263 0.000 2.450 32 A HA 0.527 4.847 4.320 -0.000 0.000 0.255 32 A C -0.505 177.145 177.584 0.109 0.000 1.096 32 A CA -0.324 51.730 52.037 0.028 0.000 0.778 32 A CB 0.250 19.036 19.000 -0.355 0.000 1.031 32 A HN 0.399 nan 8.150 nan 0.000 0.494 33 V N 2.367 122.310 119.914 0.048 0.000 2.435 33 V HA 0.727 4.847 4.120 -0.000 0.000 0.290 33 V C 0.791 176.950 176.094 0.109 0.000 1.030 33 V CA 0.142 62.486 62.300 0.073 0.000 0.881 33 V CB 1.583 33.467 31.823 0.102 0.000 0.983 33 V HN 1.185 nan 8.190 nan 0.000 0.445 34 G N 3.668 112.556 108.800 0.147 0.000 2.574 34 G HA2 0.771 4.731 3.960 -0.000 0.000 0.299 34 G HA3 0.771 4.731 3.960 -0.000 0.000 0.299 34 G C -1.512 173.507 174.900 0.198 0.000 1.298 34 G CA -0.748 44.489 45.100 0.229 0.000 0.952 34 G HN 0.581 nan 8.290 nan 0.000 0.477 35 L N 0.547 121.934 121.223 0.274 0.000 2.346 35 L HA 0.649 4.989 4.340 -0.000 0.000 0.276 35 L C -0.183 176.919 176.870 0.387 0.000 1.006 35 L CA -0.665 54.368 54.840 0.321 0.000 0.817 35 L CB 2.208 44.524 42.059 0.428 0.000 1.272 35 L HN 0.528 nan 8.230 nan 0.000 0.421 36 E N 1.690 122.117 120.200 0.377 0.000 2.416 36 E HA 0.627 4.976 4.350 -0.000 0.000 0.273 36 E C -1.833 175.166 176.600 0.664 0.000 0.935 36 E CA -0.778 55.905 56.400 0.473 0.000 0.784 36 E CB 2.999 32.912 29.700 0.355 0.000 1.301 36 E HN 0.475 nan 8.360 nan 0.000 0.454 37 Y N -2.204 118.342 120.300 0.411 0.000 2.592 37 Y HA 0.802 5.352 4.550 -0.000 0.000 0.334 37 Y C -1.113 174.720 175.900 -0.111 0.000 1.136 37 Y CA -0.701 57.507 58.100 0.179 0.000 1.042 37 Y CB 1.853 40.282 38.460 -0.050 0.000 1.325 37 Y HN 0.407 nan 8.280 nan 0.000 0.457 38 T N 1.236 115.575 114.554 -0.358 0.000 2.786 38 T HA 0.176 4.526 4.350 -0.000 0.000 0.316 38 T C -0.671 173.811 174.700 -0.364 0.000 1.503 38 T CA -0.379 61.409 62.100 -0.520 0.000 1.019 38 T CB 1.634 69.872 68.868 -1.049 0.000 1.415 38 T HN 0.835 nan 8.240 nan 0.000 0.496 39 D N -0.607 119.582 120.400 -0.352 0.000 2.389 39 D HA 0.034 4.674 4.640 -0.000 0.000 0.206 39 D C -0.059 176.136 176.300 -0.174 0.000 1.055 39 D CA 0.069 53.892 54.000 -0.295 0.000 0.856 39 D CB 0.458 41.028 40.800 -0.382 0.000 0.957 39 D HN 0.418 nan 8.370 nan 0.000 0.509 40 D N 2.351 122.609 120.400 -0.236 0.000 2.493 40 D HA 0.138 4.778 4.640 -0.000 0.000 0.235 40 D C -2.085 174.109 176.300 -0.176 0.000 1.117 40 D CA -2.237 51.677 54.000 -0.143 0.000 0.930 40 D CB 1.367 42.113 40.800 -0.091 0.000 1.010 40 D HN -0.048 nan 8.370 nan 0.000 0.514 41 P HA 0.015 nan 4.420 nan 0.000 0.226 41 P C -0.143 177.301 177.300 0.241 0.000 1.758 41 P CA -0.353 62.658 63.100 -0.148 0.000 0.896 41 P CB -0.494 30.845 31.700 -0.602 0.000 1.784 42 H N 2.372 121.543 119.070 0.168 0.000 2.964 42 H HA 0.123 4.679 4.556 -0.000 0.000 0.328 42 H C -2.086 173.222 175.328 -0.033 0.000 1.030 42 H CA -1.401 54.712 56.048 0.109 0.000 1.445 42 H CB 0.336 30.129 29.762 0.052 0.000 1.449 42 H HN 0.016 nan 8.280 nan 0.000 0.581 43 P HA -0.037 nan 4.420 nan 0.000 0.258 43 P C -0.127 177.154 177.300 -0.032 0.000 1.187 43 P CA 0.452 63.367 63.100 -0.308 0.000 0.767 43 P CB 0.162 31.552 31.700 -0.518 0.000 0.770 44 R N 2.333 122.848 120.500 0.025 0.000 3.281 44 R HA -0.166 4.174 4.340 -0.000 0.000 0.271 44 R C -0.483 175.876 176.300 0.098 0.000 1.099 44 R CA 0.324 56.446 56.100 0.037 0.000 0.732 44 R CB -2.440 27.863 30.300 0.006 0.000 1.269 44 R HN 0.649 nan 8.270 nan 0.000 0.412 45 N N 0.763 119.558 118.700 0.158 0.000 3.301 45 N HA 0.084 4.824 4.740 -0.000 0.000 0.289 45 N C -0.521 175.079 175.510 0.149 0.000 1.343 45 N CA -0.126 53.015 53.050 0.152 0.000 1.136 45 N CB 0.490 39.102 38.487 0.208 0.000 1.402 45 N HN 0.083 nan 8.380 nan 0.000 0.516 46 T N 1.644 116.143 114.554 -0.092 0.000 2.855 46 T HA -0.042 4.308 4.350 -0.000 0.000 0.322 46 T C -0.486 174.059 174.700 -0.258 0.000 1.088 46 T CA 0.593 62.491 62.100 -0.337 0.000 1.104 46 T CB 0.100 68.516 68.868 -0.752 0.000 0.996 46 T HN 0.423 nan 8.240 nan 0.000 0.549 47 Y N -2.718 117.657 120.300 0.125 0.000 3.101 47 Y HA -0.101 4.449 4.550 -0.000 0.000 0.165 47 Y C -0.066 175.967 175.900 0.221 0.000 1.901 47 Y CA -0.779 57.399 58.100 0.129 0.000 1.173 47 Y CB -2.957 35.544 38.460 0.069 0.000 1.568 47 Y HN 0.589 nan 8.280 nan 0.000 0.405 48 W N 0.825 122.157 121.300 0.053 0.000 1.992 48 W HA 0.488 5.148 4.660 -0.000 0.000 0.360 48 W C 0.843 177.302 176.519 -0.100 0.000 1.369 48 W CA -0.648 56.672 57.345 -0.042 0.000 1.403 48 W CB 0.396 29.833 29.460 -0.039 0.000 1.215 48 W HN 0.132 nan 8.180 nan 0.000 0.643 49 E N 0.655 120.774 120.200 -0.135 0.000 2.289 49 E HA 0.168 4.518 4.350 -0.000 0.000 0.278 49 E C -0.234 176.277 176.600 -0.148 0.000 1.032 49 E CA -0.005 56.191 56.400 -0.340 0.000 0.854 49 E CB 0.331 29.511 29.700 -0.868 0.000 1.046 49 E HN 0.093 nan 8.360 nan 0.000 0.409 50 M N 3.306 122.955 119.600 0.082 0.000 2.219 50 M HA 0.147 4.627 4.480 -0.000 0.000 0.353 50 M C -0.317 176.239 176.300 0.426 0.000 1.304 50 M CA -0.029 55.417 55.300 0.243 0.000 1.115 50 M CB 0.365 33.066 32.600 0.169 0.000 1.664 50 M HN 0.472 nan 8.290 nan 0.000 0.459 51 F N 3.690 123.864 119.950 0.374 0.000 2.359 51 F HA 0.527 5.054 4.527 -0.000 0.000 0.355 51 F C 0.590 176.535 175.800 0.242 0.000 1.132 51 F CA 0.187 58.414 58.000 0.380 0.000 1.246 51 F CB -0.097 39.124 39.000 0.369 0.000 1.569 51 F HN 0.774 nan 8.300 nan 0.000 0.561 52 G N 4.179 112.939 108.800 -0.067 0.000 2.755 52 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 52 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 52 G C -0.769 174.168 174.900 0.061 0.000 1.427 52 G CA -0.686 44.367 45.100 -0.078 0.000 0.873 52 G HN 0.719 nan 8.290 nan 0.000 0.580 53 L N 1.427 122.685 121.223 0.058 0.000 2.473 53 L HA 0.303 4.643 4.340 -0.000 0.000 0.268 53 L C -1.491 175.436 176.870 0.094 0.000 1.215 53 L CA -1.481 53.415 54.840 0.093 0.000 0.823 53 L CB 0.266 42.395 42.059 0.116 0.000 1.099 53 L HN 0.362 nan 8.230 nan 0.000 0.483 54 P HA 0.012 nan 4.420 nan 0.000 0.264 54 P C -0.497 176.754 177.300 -0.081 0.000 1.193 54 P CA 0.045 63.092 63.100 -0.089 0.000 0.763 54 P CB 0.340 31.780 31.700 -0.433 0.000 0.810 55 M N 3.999 123.598 119.600 -0.001 0.000 3.070 55 M HA 0.111 4.591 4.480 -0.000 0.000 0.275 55 M C 0.524 176.854 176.300 0.050 0.000 1.510 55 M CA 0.250 55.593 55.300 0.071 0.000 1.608 55 M CB -1.646 31.011 32.600 0.094 0.000 1.266 55 M HN 0.279 nan 8.290 nan 0.000 0.514 56 F N 1.982 121.994 119.950 0.104 0.000 1.979 56 F HA -0.186 4.341 4.527 -0.000 0.000 0.295 56 F C 1.558 177.408 175.800 0.084 0.000 1.222 56 F CA 1.790 59.849 58.000 0.098 0.000 1.165 56 F CB -0.249 38.792 39.000 0.068 0.000 0.968 56 F HN 0.424 nan 8.300 nan 0.000 0.493 57 D N 0.563 121.141 120.400 0.296 0.000 3.057 57 D HA 0.128 4.768 4.640 -0.000 0.000 0.246 57 D C -0.795 175.578 176.300 0.121 0.000 1.238 57 D CA 0.135 54.236 54.000 0.168 0.000 0.949 57 D CB -0.569 40.304 40.800 0.122 0.000 1.086 57 D HN 0.056 nan 8.370 nan 0.000 0.487 58 L N 2.390 123.684 121.223 0.117 0.000 2.314 58 L HA 0.328 4.668 4.340 -0.000 0.000 0.275 58 L C 0.190 177.102 176.870 0.070 0.000 1.068 58 L CA -0.957 53.937 54.840 0.089 0.000 0.894 58 L CB 0.117 42.231 42.059 0.093 0.000 1.275 58 L HN 0.077 nan 8.230 nan 0.000 0.432 59 R N 0.683 121.216 120.500 0.056 0.000 4.980 59 R HA 0.187 4.527 4.340 -0.000 0.000 0.190 59 R C -0.970 175.352 176.300 0.036 0.000 2.095 59 R CA -0.098 56.027 56.100 0.041 0.000 1.717 59 R CB -0.835 29.485 30.300 0.033 0.000 1.337 59 R HN 0.386 nan 8.270 nan 0.000 0.820 60 D N -0.754 119.671 120.400 0.042 0.000 2.312 60 D HA 0.270 4.910 4.640 -0.000 0.000 0.229 60 D C 0.509 176.836 176.300 0.045 0.000 1.337 60 D CA -0.039 53.983 54.000 0.038 0.000 0.964 60 D CB 0.868 41.690 40.800 0.036 0.000 1.456 60 D HN 0.078 nan 8.370 nan 0.000 0.547 61 A N 2.983 125.828 122.820 0.041 0.000 1.986 61 A HA -0.003 4.317 4.320 -0.000 0.000 0.220 61 A C 2.233 179.844 177.584 0.045 0.000 1.171 61 A CA 2.115 54.181 52.037 0.049 0.000 0.640 61 A CB -0.542 18.484 19.000 0.043 0.000 0.811 61 A HN 0.674 nan 8.150 nan 0.000 0.451 62 A N -0.494 122.346 122.820 0.033 0.000 1.940 62 A HA 0.082 4.402 4.320 -0.000 0.000 0.219 62 A C 2.424 180.031 177.584 0.038 0.000 1.176 62 A CA 1.992 54.045 52.037 0.026 0.000 0.631 62 A CB -1.404 17.608 19.000 0.019 0.000 0.814 62 A HN 0.770 nan 8.150 nan 0.000 0.446 63 G N 0.137 108.965 108.800 0.047 0.000 2.440 63 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 63 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 63 G C 1.520 176.467 174.900 0.077 0.000 1.154 63 G CA 1.195 46.330 45.100 0.058 0.000 0.767 63 G HN 0.508 nan 8.290 nan 0.000 0.552 64 I N 0.385 121.007 120.570 0.086 0.000 2.202 64 I HA -0.099 4.071 4.170 -0.000 0.000 0.242 64 I C 2.595 178.778 176.117 0.111 0.000 1.091 64 I CA 0.429 61.798 61.300 0.116 0.000 1.368 64 I CB -0.309 37.765 38.000 0.124 0.000 1.058 64 I HN 0.076 nan 8.210 nan 0.000 0.410 65 L N 0.947 122.211 121.223 0.069 0.000 2.129 65 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 65 L C 2.434 179.321 176.870 0.029 0.000 1.087 65 L CA 2.001 56.855 54.840 0.023 0.000 0.757 65 L CB -0.572 41.481 42.059 -0.011 0.000 0.896 65 L HN 0.392 nan 8.230 nan 0.000 0.434 66 M N -0.466 119.164 119.600 0.050 0.000 2.067 66 M HA -0.224 4.256 4.480 -0.000 0.000 0.260 66 M C 1.964 178.319 176.300 0.093 0.000 1.069 66 M CA 1.811 57.144 55.300 0.055 0.000 1.117 66 M CB -0.242 32.392 32.600 0.058 0.000 1.334 66 M HN 0.171 nan 8.290 nan 0.000 0.407 67 E N 0.758 121.045 120.200 0.147 0.000 2.118 67 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 67 E C 1.966 178.704 176.600 0.229 0.000 0.992 67 E CA 1.526 58.082 56.400 0.260 0.000 0.804 67 E CB -0.611 29.273 29.700 0.307 0.000 0.741 67 E HN 0.663 nan 8.360 nan 0.000 0.458 68 I N 1.677 122.337 120.570 0.150 0.000 2.076 68 I HA -0.314 3.856 4.170 -0.000 0.000 0.237 68 I C 2.205 178.325 176.117 0.005 0.000 1.059 68 I CA 1.142 62.503 61.300 0.101 0.000 1.317 68 I CB -0.463 37.575 38.000 0.063 0.000 1.037 68 I HN 0.097 nan 8.210 nan 0.000 0.398 69 N N 0.826 119.520 118.700 -0.009 0.000 2.149 69 N HA -0.241 4.499 4.740 -0.000 0.000 0.188 69 N C 1.650 177.137 175.510 -0.038 0.000 1.019 69 N CA 1.685 54.716 53.050 -0.031 0.000 0.857 69 N CB -0.623 37.847 38.487 -0.027 0.000 0.997 69 N HN 0.482 nan 8.380 nan 0.000 0.426 70 N N 0.782 119.485 118.700 0.004 0.000 2.069 70 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 70 N C 1.817 177.264 175.510 -0.105 0.000 1.031 70 N CA 1.170 54.236 53.050 0.027 0.000 0.852 70 N CB 0.015 38.607 38.487 0.176 0.000 1.018 70 N HN 0.163 nan 8.380 nan 0.000 0.423 71 A N 1.379 123.997 122.820 -0.337 0.000 1.877 71 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 71 A C 2.131 179.492 177.584 -0.372 0.000 1.186 71 A CA 1.161 52.691 52.037 -0.844 0.000 0.620 71 A CB -0.569 17.717 19.000 -1.191 0.000 0.822 71 A HN 0.353 nan 8.150 nan 0.000 0.443 72 R N -0.194 120.195 120.500 -0.185 0.000 2.117 72 R HA -0.134 4.206 4.340 -0.000 0.000 0.243 72 R C 1.971 178.207 176.300 -0.107 0.000 1.143 72 R CA 1.473 57.524 56.100 -0.083 0.000 0.968 72 R CB -0.474 29.805 30.300 -0.034 0.000 0.863 72 R HN 0.615 nan 8.270 nan 0.000 0.444 73 N N -0.220 118.398 118.700 -0.135 0.000 2.106 73 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 73 N C 1.576 176.954 175.510 -0.221 0.000 1.029 73 N CA 1.772 54.742 53.050 -0.134 0.000 0.848 73 N CB -0.068 38.358 38.487 -0.103 0.000 1.007 73 N HN 0.209 nan 8.380 nan 0.000 0.423 74 T N 0.214 114.551 114.554 -0.361 0.000 2.777 74 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 74 T C 0.514 174.677 174.700 -0.895 0.000 1.040 74 T CA 1.072 62.770 62.100 -0.671 0.000 1.141 74 T CB -0.131 68.184 68.868 -0.920 0.000 0.868 74 T HN 0.131 nan 8.240 nan 0.000 0.444 75 F N 0.729 120.493 119.950 -0.311 0.000 2.550 75 F HA 0.371 4.898 4.527 -0.000 0.000 0.348 75 F C -2.221 173.490 175.800 -0.149 0.000 1.219 75 F CA -2.379 55.403 58.000 -0.364 0.000 1.203 75 F CB 1.709 40.272 39.000 -0.729 0.000 1.436 75 F HN -0.047 nan 8.300 nan 0.000 0.541 76 P HA -0.066 nan 4.420 nan 0.000 0.215 76 P C 0.324 177.678 177.300 0.091 0.000 1.157 76 P CA 1.130 64.258 63.100 0.046 0.000 0.856 76 P CB 0.239 31.945 31.700 0.009 0.000 0.786 77 N N 0.367 119.161 118.700 0.157 0.000 3.111 77 N HA 0.055 4.795 4.740 -0.000 0.000 0.302 77 N C -0.367 175.241 175.510 0.164 0.000 1.317 77 N CA 0.350 53.467 53.050 0.113 0.000 1.151 77 N CB -0.818 37.724 38.487 0.092 0.000 1.456 77 N HN 0.322 nan 8.380 nan 0.000 0.547 78 H N -0.906 118.149 119.070 -0.024 0.000 3.008 78 H HA 0.179 4.735 4.556 -0.000 0.000 0.354 78 H C -0.984 174.310 175.328 -0.056 0.000 1.252 78 H CA -0.623 55.431 56.048 0.010 0.000 1.117 78 H CB 1.198 31.027 29.762 0.112 0.000 1.857 78 H HN 0.046 nan 8.280 nan 0.000 0.547 79 Y N 1.049 121.386 120.300 0.061 0.000 2.323 79 Y HA 0.379 4.929 4.550 -0.000 0.000 0.331 79 Y C 0.353 176.401 175.900 0.246 0.000 1.092 79 Y CA -0.186 57.971 58.100 0.094 0.000 1.150 79 Y CB 0.918 39.352 38.460 -0.045 0.000 1.200 79 Y HN 0.215 nan 8.280 nan 0.000 0.472 80 I N 4.440 125.295 120.570 0.475 0.000 2.608 80 I HA 0.627 4.797 4.170 -0.000 0.000 0.295 80 I C -0.819 175.492 176.117 0.323 0.000 1.049 80 I CA -1.087 60.486 61.300 0.454 0.000 1.063 80 I CB 2.421 40.603 38.000 0.304 0.000 1.248 80 I HN 0.596 nan 8.210 nan 0.000 0.424 81 R N 3.672 124.288 120.500 0.194 0.000 2.707 81 R HA 0.790 5.130 4.340 -0.000 0.000 0.272 81 R C -2.144 174.021 176.300 -0.224 0.000 1.011 81 R CA -0.841 55.129 56.100 -0.217 0.000 0.893 81 R CB 1.965 32.080 30.300 -0.308 0.000 1.233 81 R HN 0.286 nan 8.270 nan 0.000 0.464 82 V N 1.741 121.402 119.914 -0.422 0.000 2.427 82 V HA 0.497 4.617 4.120 -0.000 0.000 0.286 82 V C -0.279 175.692 176.094 -0.205 0.000 1.034 82 V CA -0.197 62.010 62.300 -0.155 0.000 0.893 82 V CB 1.861 33.698 31.823 0.024 0.000 0.982 82 V HN 0.978 nan 8.190 nan 0.000 0.452 83 T N 2.423 116.847 114.554 -0.216 0.000 2.841 83 T HA 0.849 5.199 4.350 -0.000 0.000 0.283 83 T C -0.520 173.818 174.700 -0.603 0.000 1.000 83 T CA -0.647 61.182 62.100 -0.451 0.000 0.977 83 T CB 1.888 70.423 68.868 -0.555 0.000 0.979 83 T HN 0.922 nan 8.240 nan 0.000 0.446 84 A N 2.878 125.320 122.820 -0.630 0.000 2.304 84 A HA 0.765 5.085 4.320 -0.000 0.000 0.314 84 A C -0.942 176.188 177.584 -0.758 0.000 1.187 84 A CA -0.868 50.888 52.037 -0.468 0.000 0.810 84 A CB 0.297 19.290 19.000 -0.012 0.000 1.183 84 A HN 0.740 nan 8.150 nan 0.000 0.487 85 F N 1.167 121.013 119.950 -0.173 0.000 2.443 85 F HA 0.383 4.910 4.527 -0.000 0.000 0.335 85 F C 0.336 175.989 175.800 -0.246 0.000 1.104 85 F CA -0.701 57.169 58.000 -0.217 0.000 1.013 85 F CB 1.640 40.571 39.000 -0.114 0.000 1.136 85 F HN 0.485 nan 8.300 nan 0.000 0.470 86 D N 1.632 121.932 120.400 -0.167 0.000 2.396 86 D HA 0.134 4.774 4.640 -0.000 0.000 0.225 86 D C -0.425 175.913 176.300 0.063 0.000 1.121 86 D CA -0.094 53.827 54.000 -0.132 0.000 0.853 86 D CB 0.965 41.615 40.800 -0.251 0.000 1.043 86 D HN 0.377 nan 8.370 nan 0.000 0.500 87 S N 2.664 118.453 115.700 0.148 0.000 4.051 87 S HA 0.115 4.585 4.470 -0.000 0.000 0.215 87 S C 1.193 175.812 174.600 0.033 0.000 1.289 87 S CA -0.095 58.179 58.200 0.124 0.000 0.907 87 S CB -0.242 63.071 63.200 0.188 0.000 1.603 87 S HN 0.675 nan 8.310 nan 0.000 0.453 88 T N -2.921 111.603 114.554 -0.050 0.000 3.265 88 T HA 0.134 4.484 4.350 -0.000 0.000 0.263 88 T C 0.639 175.044 174.700 -0.491 0.000 0.862 88 T CA -0.250 61.697 62.100 -0.256 0.000 0.900 88 T CB 0.222 68.914 68.868 -0.292 0.000 1.260 88 T HN 0.501 nan 8.240 nan 0.000 0.547 89 H N 0.866 119.952 119.070 0.027 0.000 3.787 89 H HA 0.309 4.865 4.556 -0.000 0.000 0.262 89 H C -0.351 174.985 175.328 0.013 0.000 1.181 89 H CA 0.623 56.679 56.048 0.014 0.000 1.159 89 H CB 0.730 30.494 29.762 0.003 0.000 1.563 89 H HN 0.329 nan 8.280 nan 0.000 0.699 90 T N 1.595 116.212 114.554 0.105 0.000 2.851 90 T HA -0.076 4.274 4.350 -0.000 0.000 0.470 90 T C 0.064 174.818 174.700 0.090 0.000 0.782 90 T CA 0.836 62.989 62.100 0.089 0.000 2.467 90 T CB -1.765 67.139 68.868 0.059 0.000 1.668 90 T HN 0.407 nan 8.240 nan 0.000 0.572 91 V N -1.696 118.260 119.914 0.070 0.000 3.159 91 V HA 0.931 5.051 4.120 -0.000 0.000 0.308 91 V C -0.513 175.547 176.094 -0.056 0.000 1.190 91 V CA -1.500 60.810 62.300 0.017 0.000 1.037 91 V CB 2.435 34.242 31.823 -0.027 0.000 1.060 91 V HN 0.272 nan 8.190 nan 0.000 0.437 92 E N 1.019 121.149 120.200 -0.117 0.000 2.283 92 E HA 0.644 4.994 4.350 -0.000 0.000 0.278 92 E C 0.355 176.730 176.600 -0.375 0.000 1.027 92 E CA 0.079 56.304 56.400 -0.292 0.000 0.843 92 E CB 1.762 31.299 29.700 -0.271 0.000 1.062 92 E HN 0.748 nan 8.360 nan 0.000 0.401 93 S N 0.277 115.639 115.700 -0.564 0.000 2.564 93 S HA 0.236 4.706 4.470 -0.000 0.000 0.231 93 S C 0.044 174.429 174.600 -0.357 0.000 1.067 93 S CA -0.232 57.599 58.200 -0.615 0.000 0.908 93 S CB 0.828 63.172 63.200 -1.427 0.000 0.809 93 S HN 0.243 nan 8.310 nan 0.000 0.491 94 V N 1.351 121.082 119.914 -0.304 0.000 3.012 94 V HA 0.640 4.760 4.120 -0.000 0.000 0.307 94 V C -1.450 174.518 176.094 -0.210 0.000 1.166 94 V CA -0.637 61.584 62.300 -0.131 0.000 0.974 94 V CB 2.258 34.166 31.823 0.142 0.000 1.040 94 V HN -0.003 nan 8.190 nan 0.000 0.428 95 V N 5.207 124.988 119.914 -0.222 0.000 2.697 95 V HA 0.591 4.711 4.120 -0.000 0.000 0.296 95 V C -0.803 175.138 176.094 -0.254 0.000 1.140 95 V CA -0.393 61.746 62.300 -0.268 0.000 0.921 95 V CB 1.845 33.472 31.823 -0.328 0.000 1.036 95 V HN 0.896 nan 8.190 nan 0.000 0.438 96 M N 2.864 122.326 119.600 -0.231 0.000 2.518 96 M HA 0.758 5.238 4.480 -0.000 0.000 0.300 96 M C -0.883 175.225 176.300 -0.320 0.000 1.175 96 M CA -0.332 54.875 55.300 -0.156 0.000 0.890 96 M CB 1.977 34.668 32.600 0.151 0.000 1.710 96 M HN 0.379 nan 8.290 nan 0.000 0.453 97 S N 1.706 117.329 115.700 -0.129 0.000 2.610 97 S HA 0.682 5.152 4.470 -0.000 0.000 0.273 97 S C 0.006 174.637 174.600 0.051 0.000 1.274 97 S CA -0.453 57.698 58.200 -0.081 0.000 1.023 97 S CB 0.985 64.278 63.200 0.154 0.000 0.962 97 S HN 0.709 nan 8.310 nan 0.000 0.523 98 F N -0.071 119.986 119.950 0.178 0.000 2.294 98 F HA 0.421 4.948 4.527 -0.000 0.000 0.241 98 F C 0.657 176.519 175.800 0.104 0.000 1.009 98 F CA -0.679 57.398 58.000 0.128 0.000 1.165 98 F CB 0.150 39.215 39.000 0.109 0.000 1.445 98 F HN 0.327 nan 8.300 nan 0.000 0.632 99 I N 2.798 123.568 120.570 0.333 0.000 2.428 99 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 99 I C -0.434 175.730 176.117 0.079 0.000 1.019 99 I CA -0.344 61.051 61.300 0.159 0.000 1.351 99 I CB 1.245 39.314 38.000 0.115 0.000 1.412 99 I HN -0.109 nan 8.210 nan 0.000 0.513 100 V N 4.858 124.736 119.914 -0.059 0.000 2.628 100 V HA 0.547 4.667 4.120 -0.000 0.000 0.306 100 V C 0.100 175.910 176.094 -0.473 0.000 1.045 100 V CA -1.194 60.895 62.300 -0.353 0.000 0.905 100 V CB 1.615 33.357 31.823 -0.135 0.000 0.997 100 V HN 0.767 nan 8.190 nan 0.000 0.436 101 N N 2.888 121.036 118.700 -0.921 0.000 2.305 101 N HA -0.011 4.729 4.740 -0.000 0.000 0.232 101 N C 0.318 175.675 175.510 -0.256 0.000 1.274 101 N CA 0.257 53.011 53.050 -0.494 0.000 0.870 101 N CB 0.109 38.305 38.487 -0.485 0.000 1.105 101 N HN 0.793 nan 8.380 nan 0.000 0.436 102 R N 2.769 123.184 120.500 -0.141 0.000 2.501 102 R HA -0.044 4.296 4.340 -0.000 0.000 0.319 102 R C -1.792 174.460 176.300 -0.081 0.000 0.913 102 R CA -0.405 55.644 56.100 -0.086 0.000 1.104 102 R CB -0.326 29.940 30.300 -0.057 0.000 0.901 102 R HN 0.583 nan 8.270 nan 0.000 0.407 103 P HA -0.294 nan 4.420 nan 0.000 0.015 103 P C -0.373 176.903 177.300 -0.040 0.000 0.566 103 P CA 1.381 64.454 63.100 -0.045 0.000 1.034 103 P CB -0.885 30.792 31.700 -0.039 0.000 1.905 104 A N 0.218 123.014 122.820 -0.039 0.000 1.991 104 A HA -0.310 4.010 4.320 -0.000 0.000 0.257 104 A C 1.847 179.420 177.584 -0.018 0.000 1.283 104 A CA 1.221 53.268 52.037 0.017 0.000 0.762 104 A CB -1.000 18.063 19.000 0.105 0.000 1.135 104 A HN 0.469 nan 8.150 nan 0.000 0.321 105 D N 0.303 120.677 120.400 -0.044 0.000 4.769 105 D HA -0.247 4.393 4.640 -0.000 0.000 0.434 105 D C 0.731 176.964 176.300 -0.111 0.000 1.471 105 D CA 2.312 56.267 54.000 -0.074 0.000 1.222 105 D CB 0.056 40.818 40.800 -0.064 0.000 0.703 105 D HN 0.954 nan 8.370 nan 0.000 0.751 106 E N -1.149 118.986 120.200 -0.109 0.000 2.738 106 E HA 0.152 4.502 4.350 -0.000 0.000 0.347 106 E C -2.223 174.322 176.600 -0.090 0.000 1.077 106 E CA -0.841 55.491 56.400 -0.114 0.000 0.755 106 E CB 2.278 31.782 29.700 -0.327 0.000 1.576 106 E HN -0.008 nan 8.360 nan 0.000 0.379 107 P HA -0.054 nan 4.420 nan 0.000 0.230 107 P C 0.786 178.187 177.300 0.167 0.000 1.158 107 P CA 0.549 63.617 63.100 -0.053 0.000 0.769 107 P CB 0.296 32.039 31.700 0.071 0.000 0.807 108 G N -0.166 108.731 108.800 0.161 0.000 3.209 108 G HA2 0.177 4.137 3.960 -0.000 0.000 0.274 108 G HA3 0.177 4.137 3.960 -0.000 0.000 0.274 108 G C -0.323 174.809 174.900 0.385 0.000 0.850 108 G CA -0.385 44.868 45.100 0.255 0.000 1.907 108 G HN -0.032 nan 8.290 nan 0.000 0.591 109 F N 0.587 120.610 119.950 0.123 0.000 2.650 109 F HA 0.024 4.551 4.527 -0.000 0.000 0.355 109 F C 1.730 177.485 175.800 -0.076 0.000 1.163 109 F CA -0.111 57.899 58.000 0.016 0.000 1.374 109 F CB 0.591 39.548 39.000 -0.072 0.000 1.065 109 F HN 0.428 nan 8.300 nan 0.000 0.616 110 R N 2.303 122.657 120.500 -0.244 0.000 2.370 110 R HA 0.413 4.753 4.340 -0.000 0.000 0.309 110 R C -1.024 175.262 176.300 -0.023 0.000 1.059 110 R CA -0.737 55.243 56.100 -0.201 0.000 0.981 110 R CB 0.167 30.188 30.300 -0.464 0.000 0.972 110 R HN 0.519 nan 8.270 nan 0.000 0.437 111 L N 4.543 125.795 121.223 0.047 0.000 2.261 111 L HA 0.204 4.544 4.340 -0.000 0.000 0.289 111 L C -0.730 176.197 176.870 0.096 0.000 1.059 111 L CA -0.446 54.441 54.840 0.078 0.000 0.816 111 L CB 1.434 43.547 42.059 0.091 0.000 1.191 111 L HN 0.494 nan 8.230 nan 0.000 0.431 112 V N 6.198 126.168 119.914 0.093 0.000 2.546 112 V HA 0.453 4.573 4.120 -0.000 0.000 0.284 112 V C 0.267 176.399 176.094 0.063 0.000 1.050 112 V CA -0.510 61.827 62.300 0.061 0.000 0.981 112 V CB 1.150 32.992 31.823 0.033 0.000 0.990 112 V HN 0.670 nan 8.190 nan 0.000 0.474 113 R N 3.628 124.123 120.500 -0.008 0.000 2.352 113 R HA 0.351 4.691 4.340 -0.000 0.000 0.304 113 R C -0.450 175.769 176.300 -0.135 0.000 1.104 113 R CA -0.389 55.629 56.100 -0.135 0.000 0.991 113 R CB 1.373 31.610 30.300 -0.105 0.000 1.140 113 R HN 0.754 nan 8.270 nan 0.000 0.540 114 Q N 2.484 122.193 119.800 -0.151 0.000 2.288 114 Q HA 0.067 4.407 4.340 -0.000 0.000 0.258 114 Q C -0.692 175.229 176.000 -0.131 0.000 0.957 114 Q CA -0.149 55.590 55.803 -0.106 0.000 0.919 114 Q CB 0.898 29.590 28.738 -0.078 0.000 1.185 114 Q HN 0.423 nan 8.270 nan 0.000 0.408 115 E N 4.034 124.178 120.200 -0.093 0.000 2.003 115 E HA 0.052 4.402 4.350 -0.000 0.000 0.279 115 E C -0.501 176.058 176.600 -0.068 0.000 1.132 115 E CA -0.196 56.153 56.400 -0.086 0.000 0.888 115 E CB 0.678 30.341 29.700 -0.061 0.000 1.056 115 E HN 0.499 nan 8.360 nan 0.000 0.399 116 E N 3.392 123.547 120.200 -0.076 0.000 2.351 116 E HA 0.230 4.580 4.350 -0.000 0.000 0.255 116 E C -1.990 174.585 176.600 -0.041 0.000 1.188 116 E CA -1.858 54.509 56.400 -0.055 0.000 0.940 116 E CB 0.068 29.733 29.700 -0.058 0.000 1.094 116 E HN 0.337 nan 8.360 nan 0.000 0.474 117 P HA 0.077 nan 4.420 nan 0.000 0.269 117 P C 0.481 177.767 177.300 -0.022 0.000 1.209 117 P CA 0.494 63.580 63.100 -0.023 0.000 0.776 117 P CB 0.511 32.200 31.700 -0.018 0.000 0.876 118 G N 2.602 111.390 108.800 -0.019 0.000 2.488 118 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.237 118 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.237 118 G C 0.303 175.191 174.900 -0.019 0.000 1.209 118 G CA 0.207 45.298 45.100 -0.015 0.000 0.929 118 G HN 0.680 nan 8.290 nan 0.000 0.578 119 R N 0.849 121.339 120.500 -0.016 0.000 2.507 119 R HA 0.430 4.770 4.340 -0.000 0.000 0.298 119 R C 0.929 177.213 176.300 -0.026 0.000 0.999 119 R CA 0.929 57.018 56.100 -0.018 0.000 1.082 119 R CB -0.467 29.829 30.300 -0.007 0.000 1.246 119 R HN 0.628 nan 8.270 nan 0.000 0.553 120 T N 0.689 115.223 114.554 -0.032 0.000 2.907 120 T HA 0.363 4.713 4.350 -0.000 0.000 0.298 120 T C -0.205 174.436 174.700 -0.099 0.000 1.017 120 T CA 0.022 62.096 62.100 -0.043 0.000 1.118 120 T CB 0.947 69.797 68.868 -0.030 0.000 0.948 120 T HN 0.075 nan 8.240 nan 0.000 0.531 121 L N 2.310 123.432 121.223 -0.169 0.000 2.362 121 L HA 0.631 4.971 4.340 -0.000 0.000 0.271 121 L C -0.020 176.608 176.870 -0.404 0.000 1.002 121 L CA -1.070 53.553 54.840 -0.362 0.000 0.818 121 L CB 2.091 43.766 42.059 -0.640 0.000 1.298 121 L HN 0.430 nan 8.230 nan 0.000 0.420 122 R N 1.836 122.132 120.500 -0.339 0.000 2.247 122 R HA 0.398 4.738 4.340 -0.000 0.000 0.329 122 R C -1.411 174.772 176.300 -0.195 0.000 1.014 122 R CA -0.269 55.724 56.100 -0.179 0.000 0.907 122 R CB 0.240 30.487 30.300 -0.089 0.000 1.146 122 R HN 0.296 nan 8.270 nan 0.000 0.499 123 Y N 1.205 121.500 120.300 -0.009 0.000 2.300 123 Y HA 0.412 4.962 4.550 -0.000 0.000 0.328 123 Y C 0.408 176.306 175.900 -0.003 0.000 1.270 123 Y CA -0.160 57.935 58.100 -0.009 0.000 1.352 123 Y CB 1.770 40.220 38.460 -0.017 0.000 1.286 123 Y HN 0.442 nan 8.280 nan 0.000 0.536 124 S N 2.268 118.079 115.700 0.184 0.000 2.737 124 S HA 0.424 4.894 4.470 -0.000 0.000 0.269 124 S C -0.877 173.788 174.600 0.108 0.000 1.150 124 S CA -0.638 57.632 58.200 0.117 0.000 1.077 124 S CB 0.198 63.437 63.200 0.065 0.000 1.075 124 S HN 0.430 nan 8.310 nan 0.000 0.476 125 I N 2.807 123.443 120.570 0.109 0.000 2.371 125 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 125 I C 0.374 176.596 176.117 0.175 0.000 1.028 125 I CA 0.074 61.386 61.300 0.019 0.000 1.345 125 I CB 0.896 38.727 38.000 -0.281 0.000 1.407 125 I HN 0.551 nan 8.210 nan 0.000 0.501 126 E N 4.387 124.690 120.200 0.172 0.000 2.290 126 E HA 0.355 4.705 4.350 -0.000 0.000 0.274 126 E C -1.083 175.644 176.600 0.213 0.000 0.889 126 E CA -0.555 55.982 56.400 0.228 0.000 0.760 126 E CB 1.681 31.419 29.700 0.062 0.000 1.206 126 E HN 0.589 nan 8.360 nan 0.000 0.419 127 S N 2.149 118.028 115.700 0.299 0.000 2.584 127 S HA 0.025 4.495 4.470 -0.000 0.000 0.270 127 S C 0.324 174.866 174.600 -0.095 0.000 1.346 127 S CA -0.115 58.072 58.200 -0.022 0.000 1.018 127 S CB 0.204 63.378 63.200 -0.044 0.000 0.899 127 S HN 0.498 nan 8.310 nan 0.000 0.542 128 Y N 0.575 120.815 120.300 -0.099 0.000 2.519 128 Y HA 0.356 4.906 4.550 -0.000 0.000 0.311 128 Y C 0.983 176.858 175.900 -0.041 0.000 1.207 128 Y CA 0.417 58.488 58.100 -0.049 0.000 1.289 128 Y CB -0.298 38.126 38.460 -0.061 0.000 1.059 128 Y HN 0.697 nan 8.280 nan 0.000 0.507 129 A N 0.000 122.856 122.820 0.060 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.053 52.037 0.026 0.000 0.836 129 A CB 0.000 19.005 19.000 0.009 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486