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 3k1x_1_F DATA FIRST_RESID 1 DATA SEQUENCE KKPKLLYCSN GGHFLRILPD GTVDGTRDRS DQHIQLQLSA ESVGEVYIKS DATA SEQUENCE TETGQYLAMD TDGLLYGSQT PNEECLFLER LEENHYNTYI SKKHAEKNWF DATA SEQUENCE VGLKKNGSCK RGPRTHYGQK AILFLPLPVS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.597 176.600 -0.004 0.000 0.988 1 K CA 0.000 56.289 56.287 0.004 0.000 0.838 1 K CB 0.000 32.502 32.500 0.004 0.000 1.064 2 K N 0.055 120.453 120.400 -0.004 0.000 2.123 2 K HA 0.645 4.965 4.320 -0.000 0.000 0.259 2 K C -2.506 174.087 176.600 -0.012 0.000 0.960 2 K CA -2.028 54.253 56.287 -0.011 0.000 0.872 2 K CB 0.813 33.307 32.500 -0.009 0.000 1.079 2 K HN -0.252 nan 8.250 nan 0.000 0.440 3 P HA 0.153 nan 4.420 nan 0.000 0.272 3 P C -1.090 176.201 177.300 -0.015 0.000 1.240 3 P CA -0.534 62.551 63.100 -0.025 0.000 0.791 3 P CB 0.511 32.186 31.700 -0.041 0.000 0.978 4 K N 0.170 120.566 120.400 -0.008 0.000 2.477 4 K HA 0.559 4.879 4.320 -0.000 0.000 0.255 4 K C -0.861 175.754 176.600 0.026 0.000 0.952 4 K CA -0.760 55.538 56.287 0.017 0.000 0.826 4 K CB 1.609 34.132 32.500 0.039 0.000 1.331 4 K HN 0.311 nan 8.250 nan 0.000 0.437 5 L N 2.751 124.015 121.223 0.067 0.000 2.344 5 L HA 0.569 4.909 4.340 -0.000 0.000 0.272 5 L C -0.631 176.401 176.870 0.269 0.000 1.035 5 L CA -1.102 53.827 54.840 0.147 0.000 0.807 5 L CB 0.897 43.022 42.059 0.110 0.000 1.237 5 L HN 0.354 nan 8.230 nan 0.000 0.442 6 L N 2.387 123.816 121.223 0.343 0.000 2.319 6 L HA 0.391 4.731 4.340 -0.000 0.000 0.281 6 L C -1.184 176.041 176.870 0.591 0.000 1.005 6 L CA -0.544 54.534 54.840 0.396 0.000 0.828 6 L CB 1.505 43.633 42.059 0.115 0.000 1.227 6 L HN 0.450 nan 8.230 nan 0.000 0.415 7 Y N 3.932 124.485 120.300 0.421 0.000 2.342 7 Y HA 0.383 4.933 4.550 -0.000 0.000 0.338 7 Y C -0.243 175.677 175.900 0.034 0.000 0.965 7 Y CA -0.686 57.485 58.100 0.119 0.000 1.159 7 Y CB 1.341 39.829 38.460 0.047 0.000 1.157 7 Y HN 0.643 nan 8.280 nan 0.000 0.486 8 C N 6.137 125.031 119.300 -0.677 0.000 2.394 8 C HA 0.284 4.744 4.460 -0.000 0.000 0.362 8 C C 1.546 175.942 174.990 -0.990 0.000 1.268 8 C CA 0.110 58.620 59.018 -0.846 0.000 1.828 8 C CB -0.582 26.720 27.740 -0.730 0.000 2.442 8 C HN 1.154 nan 8.230 nan 0.000 0.549 9 S N 3.950 119.260 115.700 -0.650 0.000 2.378 9 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 9 S C 0.980 175.368 174.600 -0.353 0.000 1.052 9 S CA 1.574 59.529 58.200 -0.408 0.000 1.084 9 S CB -0.519 62.427 63.200 -0.423 0.000 0.950 9 S HN 0.914 nan 8.310 nan 0.000 0.440 10 N N 1.342 119.829 118.700 -0.356 0.000 2.394 10 N HA 0.246 4.986 4.740 -0.000 0.000 0.288 10 N C 0.897 176.306 175.510 -0.168 0.000 1.272 10 N CA 0.913 53.820 53.050 -0.237 0.000 1.004 10 N CB -0.548 37.799 38.487 -0.234 0.000 1.393 10 N HN 0.450 nan 8.380 nan 0.000 0.488 11 G N 2.038 110.756 108.800 -0.137 0.000 2.234 11 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 11 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 11 G C 0.748 175.482 174.900 -0.277 0.000 0.987 11 G CA 0.268 45.309 45.100 -0.098 0.000 0.625 11 G HN 1.506 nan 8.290 nan 0.000 0.532 12 G N -0.959 107.579 108.800 -0.436 0.000 2.212 12 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.255 12 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.255 12 G C -0.131 174.293 174.900 -0.793 0.000 1.062 12 G CA 0.899 45.607 45.100 -0.653 0.000 0.815 12 G HN 1.457 nan 8.290 nan 0.000 0.497 13 H N -1.119 117.578 119.070 -0.622 0.000 2.457 13 H HA 0.594 5.150 4.556 -0.000 0.000 0.335 13 H C 0.355 175.398 175.328 -0.475 0.000 1.115 13 H CA -0.673 55.126 56.048 -0.415 0.000 1.219 13 H CB 0.638 30.292 29.762 -0.180 0.000 1.471 13 H HN 0.170 nan 8.280 nan 0.000 0.491 14 F N 2.225 122.283 119.950 0.180 0.000 2.543 14 F HA 0.030 4.557 4.527 -0.000 0.000 0.375 14 F C 0.517 176.421 175.800 0.174 0.000 1.075 14 F CA -0.520 57.598 58.000 0.197 0.000 1.225 14 F CB 0.046 39.150 39.000 0.174 0.000 1.099 14 F HN 0.323 nan 8.300 nan 0.000 0.561 15 L N 4.830 126.252 121.223 0.332 0.000 2.455 15 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 15 L C 0.005 176.954 176.870 0.131 0.000 1.174 15 L CA 0.401 55.349 54.840 0.179 0.000 0.869 15 L CB 0.174 42.246 42.059 0.023 0.000 1.130 15 L HN 0.700 nan 8.230 nan 0.000 0.474 16 R N 5.259 125.815 120.500 0.094 0.000 2.538 16 R HA 0.550 4.890 4.340 -0.000 0.000 0.292 16 R C -1.451 174.878 176.300 0.048 0.000 1.008 16 R CA -0.558 55.599 56.100 0.094 0.000 0.896 16 R CB 0.996 31.372 30.300 0.125 0.000 1.187 16 R HN 0.716 nan 8.270 nan 0.000 0.440 17 I N 6.653 127.248 120.570 0.042 0.000 2.347 17 I HA 0.218 4.388 4.170 -0.000 0.000 0.283 17 I C -0.067 176.044 176.117 -0.010 0.000 1.058 17 I CA -0.592 60.715 61.300 0.012 0.000 1.202 17 I CB 1.030 39.025 38.000 -0.009 0.000 1.386 17 I HN 0.436 nan 8.210 nan 0.000 0.475 18 L N 7.644 128.832 121.223 -0.058 0.000 2.452 18 L HA 0.157 4.497 4.340 -0.000 0.000 0.267 18 L C -1.201 175.549 176.870 -0.201 0.000 1.188 18 L CA -1.256 53.459 54.840 -0.208 0.000 0.821 18 L CB 0.367 42.348 42.059 -0.131 0.000 1.102 18 L HN 0.314 nan 8.230 nan 0.000 0.470 19 P HA -0.153 nan 4.420 nan 0.000 0.226 19 P C 0.366 177.624 177.300 -0.069 0.000 1.146 19 P CA 0.950 63.954 63.100 -0.161 0.000 0.773 19 P CB 0.009 31.606 31.700 -0.172 0.000 0.772 20 D N -2.505 117.856 120.400 -0.064 0.000 2.349 20 D HA 0.110 4.750 4.640 -0.000 0.000 0.214 20 D C 1.397 177.706 176.300 0.015 0.000 1.063 20 D CA 0.488 54.476 54.000 -0.019 0.000 0.847 20 D CB -0.605 40.182 40.800 -0.022 0.000 0.933 20 D HN 0.187 nan 8.370 nan 0.000 0.513 21 G N -0.043 108.770 108.800 0.023 0.000 2.176 21 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.232 21 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.232 21 G C 0.346 175.296 174.900 0.083 0.000 0.986 21 G CA 0.180 45.329 45.100 0.082 0.000 0.643 21 G HN 0.406 nan 8.290 nan 0.000 0.522 22 T N 1.152 115.727 114.554 0.036 0.000 2.853 22 T HA 0.447 4.797 4.350 -0.000 0.000 0.298 22 T C 0.400 175.116 174.700 0.028 0.000 0.978 22 T CA 0.227 62.347 62.100 0.033 0.000 1.152 22 T CB 2.001 70.874 68.868 0.008 0.000 0.914 22 T HN 0.438 nan 8.240 nan 0.000 0.539 23 V N 5.723 125.660 119.914 0.038 0.000 2.417 23 V HA 0.529 4.649 4.120 -0.000 0.000 0.291 23 V C -0.142 175.960 176.094 0.013 0.000 1.024 23 V CA -0.667 61.646 62.300 0.022 0.000 0.861 23 V CB 1.519 33.351 31.823 0.016 0.000 0.985 23 V HN 1.064 nan 8.190 nan 0.000 0.436 24 D N 3.348 123.754 120.400 0.010 0.000 3.057 24 D HA 0.610 5.250 4.640 -0.000 0.000 0.328 24 D C -0.215 176.089 176.300 0.006 0.000 1.317 24 D CA -0.396 53.598 54.000 -0.009 0.000 0.973 24 D CB 1.639 42.430 40.800 -0.014 0.000 1.424 24 D HN 0.653 nan 8.370 nan 0.000 0.569 25 G N -1.521 107.256 108.800 -0.039 0.000 2.524 25 G HA2 0.525 4.485 3.960 -0.000 0.000 0.310 25 G HA3 0.525 4.485 3.960 -0.000 0.000 0.310 25 G C -1.264 173.740 174.900 0.173 0.000 1.279 25 G CA -0.541 44.581 45.100 0.037 0.000 0.974 25 G HN 0.481 nan 8.290 nan 0.000 0.484 26 T N -0.192 114.549 114.554 0.311 0.000 2.887 26 T HA 0.386 4.736 4.350 -0.000 0.000 0.288 26 T C 1.029 175.949 174.700 0.367 0.000 1.021 26 T CA -0.722 61.593 62.100 0.357 0.000 1.000 26 T CB 1.259 70.274 68.868 0.245 0.000 1.034 26 T HN 0.429 nan 8.240 nan 0.000 0.467 27 R N 1.735 122.360 120.500 0.208 0.000 2.313 27 R HA 0.102 4.442 4.340 -0.000 0.000 0.199 27 R C 0.104 176.580 176.300 0.294 0.000 0.958 27 R CA -0.051 56.111 56.100 0.103 0.000 1.047 27 R CB 0.133 30.380 30.300 -0.087 0.000 0.955 27 R HN 0.517 nan 8.270 nan 0.000 0.481 28 D N 0.996 121.560 120.400 0.274 0.000 2.316 28 D HA 0.060 4.700 4.640 -0.000 0.000 0.245 28 D C 0.457 176.833 176.300 0.127 0.000 1.171 28 D CA -0.140 53.971 54.000 0.184 0.000 0.856 28 D CB 0.987 41.856 40.800 0.115 0.000 1.090 28 D HN -0.098 nan 8.370 nan 0.000 0.476 29 R N 1.137 121.647 120.500 0.016 0.000 2.276 29 R HA -0.024 4.316 4.340 -0.000 0.000 0.203 29 R C 1.927 178.097 176.300 -0.216 0.000 1.017 29 R CA 0.664 56.587 56.100 -0.294 0.000 1.010 29 R CB 0.185 30.319 30.300 -0.276 0.000 0.900 29 R HN 0.359 nan 8.270 nan 0.000 0.469 30 S N -0.564 115.078 115.700 -0.098 0.000 2.517 30 S HA 0.007 4.477 4.470 -0.000 0.000 0.214 30 S C 0.614 175.168 174.600 -0.076 0.000 0.991 30 S CA -0.465 57.686 58.200 -0.083 0.000 0.906 30 S CB 0.088 63.260 63.200 -0.047 0.000 0.789 30 S HN 0.085 nan 8.310 nan 0.000 0.513 31 D N 2.163 122.532 120.400 -0.052 0.000 2.586 31 D HA -0.033 4.607 4.640 -0.000 0.000 0.234 31 D C 0.614 176.845 176.300 -0.116 0.000 1.132 31 D CA 0.377 54.353 54.000 -0.040 0.000 0.860 31 D CB 0.708 41.530 40.800 0.037 0.000 1.159 31 D HN 0.154 nan 8.370 nan 0.000 0.490 32 Q N 2.399 122.065 119.800 -0.224 0.000 2.472 32 Q HA -0.076 4.264 4.340 -0.000 0.000 0.208 32 Q C 0.732 176.450 176.000 -0.470 0.000 0.958 32 Q CA 0.819 56.405 55.803 -0.361 0.000 0.932 32 Q CB -0.083 28.390 28.738 -0.441 0.000 1.007 32 Q HN 0.640 nan 8.270 nan 0.000 0.508 33 H N -0.932 118.132 119.070 -0.010 0.000 2.586 33 H HA 0.172 4.728 4.556 -0.000 0.000 0.273 33 H C 1.604 176.931 175.328 -0.002 0.000 0.997 33 H CA 0.059 56.103 56.048 -0.007 0.000 1.177 33 H CB 0.423 30.188 29.762 0.005 0.000 1.471 33 H HN 0.216 nan 8.280 nan 0.000 0.538 34 I N -1.894 118.705 120.570 0.048 0.000 3.956 34 I HA 0.144 4.314 4.170 -0.000 0.000 0.333 34 I C -0.157 175.958 176.117 -0.002 0.000 1.302 34 I CA -0.079 61.253 61.300 0.054 0.000 1.122 34 I CB 0.175 38.225 38.000 0.084 0.000 1.013 34 I HN -0.020 nan 8.210 nan 0.000 0.405 35 Q N 2.964 122.739 119.800 -0.042 0.000 2.296 35 Q HA 0.543 4.882 4.340 -0.000 0.000 0.263 35 Q C -0.953 175.020 176.000 -0.045 0.000 1.026 35 Q CA 0.167 55.938 55.803 -0.054 0.000 0.912 35 Q CB 1.685 30.378 28.738 -0.076 0.000 1.198 35 Q HN 0.463 nan 8.270 nan 0.000 0.407 36 L N 1.987 123.185 121.223 -0.042 0.000 2.341 36 L HA 0.507 4.847 4.340 -0.000 0.000 0.267 36 L C -0.529 176.310 176.870 -0.051 0.000 1.009 36 L CA -0.861 53.944 54.840 -0.059 0.000 0.819 36 L CB 2.192 44.208 42.059 -0.073 0.000 1.323 36 L HN 0.534 nan 8.230 nan 0.000 0.425 37 Q N 1.676 121.438 119.800 -0.063 0.000 2.340 37 Q HA 0.616 4.956 4.340 -0.000 0.000 0.268 37 Q C -1.839 174.148 176.000 -0.021 0.000 1.031 37 Q CA -0.716 55.065 55.803 -0.037 0.000 0.804 37 Q CB 2.152 30.864 28.738 -0.044 0.000 1.286 37 Q HN 0.470 nan 8.270 nan 0.000 0.448 38 L N 2.744 123.974 121.223 0.012 0.000 2.296 38 L HA 0.537 4.877 4.340 -0.000 0.000 0.286 38 L C -0.678 176.243 176.870 0.084 0.000 1.023 38 L CA -0.110 54.758 54.840 0.046 0.000 0.812 38 L CB 1.955 44.043 42.059 0.049 0.000 1.223 38 L HN 0.689 nan 8.230 nan 0.000 0.421 39 S N 1.990 117.773 115.700 0.137 0.000 2.532 39 S HA 0.861 5.331 4.470 -0.000 0.000 0.299 39 S C -0.356 174.333 174.600 0.149 0.000 1.105 39 S CA -0.843 57.450 58.200 0.154 0.000 1.018 39 S CB 1.813 65.139 63.200 0.210 0.000 1.021 39 S HN 0.714 nan 8.310 nan 0.000 0.483 40 A N 2.297 125.178 122.820 0.102 0.000 2.451 40 A HA 0.406 4.726 4.320 -0.000 0.000 0.266 40 A C 0.819 178.434 177.584 0.052 0.000 1.119 40 A CA -0.366 51.708 52.037 0.060 0.000 0.786 40 A CB -0.063 18.968 19.000 0.050 0.000 1.061 40 A HN 0.857 nan 8.150 nan 0.000 0.503 41 E N 1.098 121.285 120.200 -0.021 0.000 2.419 41 E HA 0.271 4.620 4.350 -0.000 0.000 0.190 41 E C -0.623 175.962 176.600 -0.025 0.000 1.040 41 E CA 0.286 56.665 56.400 -0.035 0.000 0.900 41 E CB -0.017 29.561 29.700 -0.203 0.000 1.054 41 E HN 0.668 nan 8.360 nan 0.000 0.462 42 S N -1.377 114.319 115.700 -0.007 0.000 2.686 42 S HA -0.072 4.398 4.470 -0.000 0.000 0.271 42 S C -0.786 173.812 174.600 -0.003 0.000 0.709 42 S CA -0.435 57.757 58.200 -0.013 0.000 1.213 42 S CB 0.154 63.332 63.200 -0.036 0.000 1.505 42 S HN 0.108 nan 8.310 nan 0.000 0.485 43 V N 1.318 121.232 119.914 -0.000 0.000 2.485 43 V HA 0.626 4.746 4.120 -0.000 0.000 0.287 43 V C 1.446 177.542 176.094 0.005 0.000 1.022 43 V CA 1.051 63.355 62.300 0.007 0.000 1.067 43 V CB -0.075 31.752 31.823 0.008 0.000 0.967 43 V HN 2.459 nan 8.190 nan 0.000 0.479 44 G N 2.889 111.699 108.800 0.017 0.000 2.189 44 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.267 44 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.267 44 G C 0.097 175.014 174.900 0.028 0.000 0.975 44 G CA 0.613 45.727 45.100 0.024 0.000 0.644 44 G HN 0.926 nan 8.290 nan 0.000 0.537 45 E N 0.018 120.221 120.200 0.005 0.000 2.197 45 E HA 0.553 4.903 4.350 -0.000 0.000 0.281 45 E C 0.359 176.951 176.600 -0.014 0.000 0.995 45 E CA -0.173 56.215 56.400 -0.020 0.000 0.808 45 E CB 2.006 31.652 29.700 -0.090 0.000 1.093 45 E HN 0.729 nan 8.360 nan 0.000 0.394 46 V N 0.607 120.540 119.914 0.032 0.000 3.102 46 V HA 0.561 4.681 4.120 -0.000 0.000 0.312 46 V C -1.330 174.769 176.094 0.008 0.000 1.135 46 V CA -0.873 61.455 62.300 0.046 0.000 1.022 46 V CB 1.190 33.109 31.823 0.160 0.000 1.056 46 V HN 0.509 nan 8.190 nan 0.000 0.436 47 Y N 1.270 121.670 120.300 0.166 0.000 2.446 47 Y HA 0.745 5.295 4.550 -0.000 0.000 0.338 47 Y C 0.112 176.074 175.900 0.103 0.000 1.055 47 Y CA -1.071 57.158 58.100 0.216 0.000 1.101 47 Y CB 1.951 40.590 38.460 0.298 0.000 1.221 47 Y HN 0.567 nan 8.280 nan 0.000 0.460 48 I N 3.702 124.412 120.570 0.234 0.000 2.359 48 I HA 0.322 4.492 4.170 -0.000 0.000 0.284 48 I C -0.433 175.649 176.117 -0.058 0.000 1.018 48 I CA -0.554 60.724 61.300 -0.037 0.000 1.173 48 I CB 0.892 38.715 38.000 -0.296 0.000 1.326 48 I HN 0.371 nan 8.210 nan 0.000 0.462 49 K N 4.139 124.460 120.400 -0.131 0.000 2.270 49 K HA 0.384 4.704 4.320 -0.000 0.000 0.255 49 K C -0.254 176.230 176.600 -0.193 0.000 0.936 49 K CA -0.506 55.609 56.287 -0.286 0.000 0.809 49 K CB 1.950 34.185 32.500 -0.441 0.000 1.131 49 K HN 0.499 nan 8.250 nan 0.000 0.427 50 S N 1.977 117.572 115.700 -0.175 0.000 2.481 50 S HA -0.025 4.445 4.470 -0.000 0.000 0.282 50 S C 1.325 175.864 174.600 -0.102 0.000 1.243 50 S CA -0.075 58.068 58.200 -0.094 0.000 1.078 50 S CB 0.340 63.515 63.200 -0.041 0.000 0.916 50 S HN 0.715 nan 8.310 nan 0.000 0.495 51 T N 2.136 116.643 114.554 -0.078 0.000 2.962 51 T HA -0.110 4.240 4.350 -0.000 0.000 0.270 51 T C 1.417 176.087 174.700 -0.051 0.000 1.088 51 T CA 1.235 63.293 62.100 -0.069 0.000 1.127 51 T CB -0.270 68.562 68.868 -0.060 0.000 0.883 51 T HN 0.742 nan 8.240 nan 0.000 0.493 52 E N 2.341 122.522 120.200 -0.032 0.000 2.033 52 E HA -0.100 4.249 4.350 -0.000 0.000 0.189 52 E C 2.196 178.809 176.600 0.021 0.000 0.979 52 E CA 1.829 58.222 56.400 -0.011 0.000 0.802 52 E CB -0.522 29.162 29.700 -0.028 0.000 0.763 52 E HN 0.657 nan 8.360 nan 0.000 0.449 53 T N -4.361 110.213 114.554 0.034 0.000 3.001 53 T HA 0.375 4.725 4.350 -0.000 0.000 0.251 53 T C 1.558 176.244 174.700 -0.024 0.000 1.040 53 T CA 0.402 62.515 62.100 0.021 0.000 0.985 53 T CB 0.489 69.380 68.868 0.037 0.000 1.011 53 T HN 0.462 nan 8.240 nan 0.000 0.509 54 G N 1.249 110.002 108.800 -0.079 0.000 2.176 54 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.253 54 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.253 54 G C -0.044 174.715 174.900 -0.235 0.000 0.979 54 G CA 0.162 45.172 45.100 -0.151 0.000 0.641 54 G HN 0.687 nan 8.290 nan 0.000 0.530 55 Q N -0.864 118.853 119.800 -0.137 0.000 2.417 55 Q HA 0.552 4.891 4.340 -0.000 0.000 0.241 55 Q C -0.675 175.195 176.000 -0.217 0.000 1.008 55 Q CA 0.024 55.783 55.803 -0.072 0.000 0.901 55 Q CB 0.561 29.305 28.738 0.010 0.000 1.259 55 Q HN 0.416 nan 8.270 nan 0.000 0.489 56 Y N 0.511 120.790 120.300 -0.035 0.000 2.350 56 Y HA 0.271 4.821 4.550 -0.000 0.000 0.338 56 Y C -0.298 175.581 175.900 -0.034 0.000 0.961 56 Y CA -1.001 57.083 58.100 -0.027 0.000 1.100 56 Y CB 1.111 39.545 38.460 -0.044 0.000 1.179 56 Y HN 0.505 nan 8.280 nan 0.000 0.454 57 L N 3.325 124.613 121.223 0.108 0.000 2.506 57 L HA 0.536 4.875 4.340 -0.000 0.000 0.281 57 L C -0.178 176.792 176.870 0.167 0.000 1.228 57 L CA 0.513 55.373 54.840 0.033 0.000 0.850 57 L CB -0.013 41.975 42.059 -0.118 0.000 1.110 57 L HN 0.758 nan 8.230 nan 0.000 0.496 58 A N 6.014 128.790 122.820 -0.073 0.000 2.609 58 A HA 0.702 5.022 4.320 -0.000 0.000 0.291 58 A C -1.262 176.249 177.584 -0.123 0.000 1.096 58 A CA -0.652 51.269 52.037 -0.193 0.000 0.684 58 A CB 1.323 19.887 19.000 -0.727 0.000 1.282 58 A HN 0.774 nan 8.150 nan 0.000 0.412 59 M N 2.257 121.904 119.600 0.078 0.000 2.197 59 M HA 0.431 4.911 4.480 -0.000 0.000 0.301 59 M C -1.212 175.335 176.300 0.412 0.000 0.987 59 M CA -0.566 54.903 55.300 0.282 0.000 0.921 59 M CB 1.337 34.160 32.600 0.372 0.000 1.569 59 M HN 0.969 nan 8.290 nan 0.000 0.431 60 D N 2.128 122.826 120.400 0.497 0.000 2.445 60 D HA 0.197 4.837 4.640 -0.000 0.000 0.260 60 D C 0.986 177.526 176.300 0.401 0.000 1.243 60 D CA -0.095 54.163 54.000 0.430 0.000 1.032 60 D CB 0.348 41.295 40.800 0.246 0.000 1.090 60 D HN 0.673 nan 8.370 nan 0.000 0.544 61 T N -3.987 110.772 114.554 0.341 0.000 3.163 61 T HA -0.057 4.292 4.350 -0.000 0.000 0.260 61 T C 0.424 175.285 174.700 0.269 0.000 1.156 61 T CA 0.464 62.790 62.100 0.377 0.000 1.072 61 T CB -0.287 68.734 68.868 0.255 0.000 0.937 61 T HN 0.346 nan 8.240 nan 0.000 0.528 62 D N 1.021 121.525 120.400 0.174 0.000 2.363 62 D HA 0.248 4.888 4.640 -0.000 0.000 0.214 62 D C 1.579 177.807 176.300 -0.119 0.000 1.093 62 D CA 0.545 54.581 54.000 0.060 0.000 0.837 62 D CB 0.205 41.017 40.800 0.021 0.000 0.948 62 D HN 0.584 nan 8.370 nan 0.000 0.507 63 G N 1.326 110.106 108.800 -0.035 0.000 2.143 63 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 63 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 63 G C 0.151 175.000 174.900 -0.084 0.000 0.991 63 G CA -0.132 44.816 45.100 -0.253 0.000 0.689 63 G HN 0.311 nan 8.290 nan 0.000 0.522 64 L N 0.524 121.777 121.223 0.050 0.000 2.289 64 L HA 0.558 4.898 4.340 -0.000 0.000 0.285 64 L C 1.073 178.065 176.870 0.203 0.000 1.049 64 L CA -1.027 53.864 54.840 0.085 0.000 0.804 64 L CB 1.323 43.427 42.059 0.075 0.000 1.195 64 L HN 0.043 nan 8.230 nan 0.000 0.428 65 L N 4.411 125.728 121.223 0.156 0.000 2.416 65 L HA 0.247 4.587 4.340 -0.000 0.000 0.272 65 L C -0.572 176.418 176.870 0.200 0.000 1.161 65 L CA 0.025 54.954 54.840 0.148 0.000 0.845 65 L CB 0.056 42.156 42.059 0.069 0.000 1.119 65 L HN 0.523 nan 8.230 nan 0.000 0.464 66 Y N 0.632 120.991 120.300 0.099 0.000 2.655 66 Y HA 0.791 5.341 4.550 0.000 0.000 0.336 66 Y C -0.179 175.773 175.900 0.088 0.000 1.154 66 Y CA -1.418 56.725 58.100 0.071 0.000 1.055 66 Y CB 1.310 39.808 38.460 0.065 0.000 1.295 66 Y HN 0.441 nan 8.280 nan 0.000 0.465 67 G N 0.637 109.521 108.800 0.140 0.000 2.343 67 G HA2 0.460 4.420 3.960 -0.000 0.000 0.319 67 G HA3 0.460 4.420 3.960 -0.000 0.000 0.319 67 G C -1.323 173.699 174.900 0.205 0.000 1.126 67 G CA -0.690 44.450 45.100 0.066 0.000 0.889 67 G HN 0.726 nan 8.290 nan 0.000 0.457 68 S N 1.105 116.905 115.700 0.166 0.000 2.472 68 S HA 0.251 4.721 4.470 -0.000 0.000 0.303 68 S C 1.068 175.803 174.600 0.225 0.000 1.099 68 S CA -0.685 57.676 58.200 0.269 0.000 1.077 68 S CB 1.579 64.924 63.200 0.242 0.000 1.031 68 S HN 0.563 nan 8.310 nan 0.000 0.487 69 Q N 2.123 122.028 119.800 0.175 0.000 2.224 69 Q HA 0.021 4.361 4.340 -0.000 0.000 0.203 69 Q C 0.195 176.295 176.000 0.167 0.000 0.970 69 Q CA 1.025 56.916 55.803 0.146 0.000 0.865 69 Q CB -0.158 28.635 28.738 0.091 0.000 0.922 69 Q HN 0.647 nan 8.270 nan 0.000 0.445 70 T N 2.416 117.029 114.554 0.099 0.000 2.885 70 T HA 0.362 4.712 4.350 -0.000 0.000 0.285 70 T C -2.620 171.911 174.700 -0.281 0.000 1.019 70 T CA -1.556 60.523 62.100 -0.036 0.000 1.010 70 T CB 2.170 71.016 68.868 -0.037 0.000 1.022 70 T HN -0.037 nan 8.240 nan 0.000 0.466 71 P HA 0.175 nan 4.420 nan 0.000 0.271 71 P C -0.827 176.273 177.300 -0.334 0.000 1.216 71 P CA -0.195 62.341 63.100 -0.940 0.000 0.776 71 P CB 0.577 31.589 31.700 -1.146 0.000 0.881 72 N N 0.730 119.330 118.700 -0.166 0.000 3.243 72 N HA 0.088 4.828 4.740 -0.000 0.000 0.280 72 N C 0.676 176.181 175.510 -0.009 0.000 1.545 72 N CA -0.778 52.239 53.050 -0.054 0.000 0.854 72 N CB 1.001 39.480 38.487 -0.013 0.000 1.612 72 N HN 0.343 nan 8.380 nan 0.000 0.577 73 E N -0.036 120.148 120.200 -0.026 0.000 2.265 73 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 73 E C 0.568 177.104 176.600 -0.107 0.000 0.996 73 E CA 1.257 57.617 56.400 -0.067 0.000 0.832 73 E CB -0.283 29.370 29.700 -0.079 0.000 0.756 73 E HN 0.579 nan 8.360 nan 0.000 0.491 74 E N -0.235 119.932 120.200 -0.056 0.000 2.482 74 E HA -0.013 4.337 4.350 -0.000 0.000 0.196 74 E C 1.061 177.554 176.600 -0.178 0.000 1.047 74 E CA 0.356 56.714 56.400 -0.070 0.000 0.869 74 E CB 0.170 29.937 29.700 0.112 0.000 0.836 74 E HN 0.368 nan 8.360 nan 0.000 0.520 75 C N 0.555 119.795 119.300 -0.099 0.000 2.926 75 C HA 0.216 4.676 4.460 -0.000 0.000 0.272 75 C C 0.486 175.497 174.990 0.035 0.000 1.249 75 C CA -0.648 58.415 59.018 0.074 0.000 1.691 75 C CB -0.459 27.429 27.740 0.246 0.000 1.983 75 C HN 0.223 nan 8.230 nan 0.000 0.615 76 L N 1.381 122.436 121.223 -0.280 0.000 2.305 76 L HA 0.483 4.822 4.340 -0.000 0.000 0.281 76 L C -0.628 175.915 176.870 -0.545 0.000 1.085 76 L CA 0.100 54.720 54.840 -0.367 0.000 0.813 76 L CB -0.164 41.697 42.059 -0.329 0.000 1.157 76 L HN 0.125 nan 8.230 nan 0.000 0.436 77 F N 3.798 123.716 119.950 -0.053 0.000 2.551 77 F HA 0.483 5.010 4.527 -0.000 0.000 0.316 77 F C -0.245 175.581 175.800 0.044 0.000 1.089 77 F CA -0.835 57.187 58.000 0.037 0.000 0.915 77 F CB 1.431 40.505 39.000 0.123 0.000 1.186 77 F HN 0.105 nan 8.300 nan 0.000 0.456 78 L N 2.391 123.727 121.223 0.188 0.000 2.313 78 L HA 0.316 4.656 4.340 -0.000 0.000 0.282 78 L C 0.070 177.017 176.870 0.127 0.000 1.092 78 L CA -0.173 54.733 54.840 0.110 0.000 0.831 78 L CB 0.768 42.844 42.059 0.028 0.000 1.159 78 L HN 0.656 nan 8.230 nan 0.000 0.442 79 E N 4.282 124.534 120.200 0.088 0.000 2.197 79 E HA 0.367 4.717 4.350 -0.000 0.000 0.281 79 E C -0.951 175.603 176.600 -0.077 0.000 0.995 79 E CA -0.851 55.518 56.400 -0.051 0.000 0.808 79 E CB 0.842 30.578 29.700 0.061 0.000 1.093 79 E HN 0.386 nan 8.360 nan 0.000 0.394 80 R N 3.757 124.172 120.500 -0.142 0.000 2.628 80 R HA 0.392 4.732 4.340 -0.000 0.000 0.288 80 R C -0.784 175.470 176.300 -0.076 0.000 0.980 80 R CA -0.905 55.165 56.100 -0.050 0.000 0.891 80 R CB 1.053 31.377 30.300 0.040 0.000 1.188 80 R HN 0.637 nan 8.270 nan 0.000 0.450 81 L N 3.629 124.808 121.223 -0.074 0.000 2.278 81 L HA 0.198 4.538 4.340 -0.000 0.000 0.287 81 L C 0.459 177.267 176.870 -0.103 0.000 1.072 81 L CA -0.402 54.360 54.840 -0.130 0.000 0.819 81 L CB 0.727 42.653 42.059 -0.221 0.000 1.176 81 L HN 0.655 nan 8.230 nan 0.000 0.435 82 E N 2.324 122.500 120.200 -0.041 0.000 2.790 82 E HA 0.153 4.503 4.350 -0.000 0.000 0.256 82 E C 0.644 177.249 176.600 0.008 0.000 1.246 82 E CA -0.379 56.032 56.400 0.020 0.000 1.041 82 E CB 0.355 30.106 29.700 0.085 0.000 1.272 82 E HN 0.482 nan 8.360 nan 0.000 0.603 83 E N -0.281 119.956 120.200 0.060 0.000 2.086 83 E HA -0.246 4.104 4.350 -0.000 0.000 0.200 83 E C 0.679 177.359 176.600 0.132 0.000 1.012 83 E CA 1.919 58.366 56.400 0.078 0.000 0.812 83 E CB -0.316 29.431 29.700 0.078 0.000 0.743 83 E HN 0.479 nan 8.360 nan 0.000 0.453 84 N N -0.813 117.999 118.700 0.188 0.000 2.295 84 N HA 0.055 4.795 4.740 -0.000 0.000 0.221 84 N C -0.764 174.788 175.510 0.070 0.000 1.129 84 N CA 0.008 53.178 53.050 0.200 0.000 0.836 84 N CB 0.379 39.051 38.487 0.307 0.000 1.040 84 N HN 0.174 nan 8.380 nan 0.000 0.494 85 H N -2.564 116.481 119.070 -0.042 0.000 3.211 85 H HA -0.230 4.326 4.556 -0.000 0.000 0.240 85 H C -0.720 174.506 175.328 -0.170 0.000 1.148 85 H CA 0.619 56.603 56.048 -0.106 0.000 1.160 85 H CB -2.036 27.655 29.762 -0.118 0.000 1.232 85 H HN 0.345 nan 8.280 nan 0.000 0.321 86 Y N 0.297 120.640 120.300 0.073 0.000 2.357 86 Y HA 0.221 4.771 4.550 -0.000 0.000 0.340 86 Y C 1.268 177.183 175.900 0.025 0.000 1.260 86 Y CA -0.091 58.052 58.100 0.071 0.000 1.425 86 Y CB 0.446 38.938 38.460 0.054 0.000 1.326 86 Y HN 0.156 nan 8.280 nan 0.000 0.580 87 N N 0.300 119.136 118.700 0.226 0.000 2.443 87 N HA 0.323 5.063 4.740 -0.000 0.000 0.295 87 N C -0.633 174.883 175.510 0.010 0.000 1.076 87 N CA -0.478 52.589 53.050 0.029 0.000 0.919 87 N CB 1.572 40.058 38.487 -0.002 0.000 1.176 87 N HN 0.674 nan 8.380 nan 0.000 0.487 88 T N -1.271 113.189 114.554 -0.158 0.000 2.940 88 T HA 0.642 4.992 4.350 -0.000 0.000 0.288 88 T C -0.891 173.576 174.700 -0.390 0.000 1.033 88 T CA -0.572 61.502 62.100 -0.043 0.000 1.033 88 T CB 0.911 69.871 68.868 0.154 0.000 1.079 88 T HN 0.298 nan 8.240 nan 0.000 0.496 89 Y N 0.188 120.673 120.300 0.308 0.000 2.338 89 Y HA 0.618 5.168 4.550 -0.000 0.000 0.333 89 Y C -0.218 175.852 175.900 0.282 0.000 0.968 89 Y CA -1.090 57.129 58.100 0.198 0.000 1.123 89 Y CB 1.616 40.025 38.460 -0.085 0.000 1.165 89 Y HN 0.574 nan 8.280 nan 0.000 0.452 90 I N 1.992 122.738 120.570 0.295 0.000 2.441 90 I HA 0.236 4.406 4.170 -0.000 0.000 0.295 90 I C 0.146 176.397 176.117 0.223 0.000 0.994 90 I CA -0.847 60.490 61.300 0.061 0.000 1.144 90 I CB 1.878 39.720 38.000 -0.264 0.000 1.314 90 I HN 0.540 nan 8.210 nan 0.000 0.445 91 S N 5.453 121.271 115.700 0.198 0.000 2.596 91 S HA -0.066 4.404 4.470 -0.000 0.000 0.298 91 S C 1.251 175.764 174.600 -0.144 0.000 1.255 91 S CA 0.206 58.373 58.200 -0.056 0.000 1.083 91 S CB 0.253 63.543 63.200 0.151 0.000 0.837 91 S HN 0.736 nan 8.310 nan 0.000 0.499 92 K N 4.613 124.859 120.400 -0.255 0.000 2.026 92 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 92 K C 2.138 178.600 176.600 -0.230 0.000 1.048 92 K CA 1.394 57.559 56.287 -0.203 0.000 0.929 92 K CB -0.225 32.148 32.500 -0.212 0.000 0.713 92 K HN 0.697 nan 8.250 nan 0.000 0.439 93 K N -0.158 120.060 120.400 -0.303 0.000 2.074 93 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 93 K C 0.983 177.265 176.600 -0.531 0.000 1.048 93 K CA 1.439 57.474 56.287 -0.419 0.000 0.926 93 K CB -0.050 32.141 32.500 -0.515 0.000 0.713 93 K HN 0.368 nan 8.250 nan 0.000 0.444 94 H N -0.784 118.152 119.070 -0.224 0.000 2.524 94 H HA 0.209 4.765 4.556 -0.000 0.000 0.299 94 H C 1.221 176.343 175.328 -0.343 0.000 1.074 94 H CA 0.391 56.213 56.048 -0.376 0.000 1.115 94 H CB 0.539 29.989 29.762 -0.520 0.000 1.522 94 H HN 0.276 nan 8.280 nan 0.000 0.543 95 A N 0.941 123.655 122.820 -0.176 0.000 1.917 95 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 95 A C 2.291 179.784 177.584 -0.152 0.000 1.182 95 A CA 1.833 53.780 52.037 -0.150 0.000 0.633 95 A CB -0.162 18.764 19.000 -0.124 0.000 0.819 95 A HN 0.322 nan 8.150 nan 0.000 0.448 96 E N -0.293 119.815 120.200 -0.154 0.000 2.265 96 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 96 E C 1.761 178.283 176.600 -0.130 0.000 0.996 96 E CA 1.214 57.542 56.400 -0.120 0.000 0.832 96 E CB -0.026 29.605 29.700 -0.114 0.000 0.756 96 E HN 0.640 nan 8.360 nan 0.000 0.491 97 K N -0.486 119.767 120.400 -0.245 0.000 2.379 97 K HA 0.114 4.434 4.320 -0.000 0.000 0.194 97 K C -0.102 176.454 176.600 -0.074 0.000 1.031 97 K CA 0.379 56.503 56.287 -0.272 0.000 1.037 97 K CB 0.174 32.197 32.500 -0.795 0.000 0.824 97 K HN 0.084 nan 8.250 nan 0.000 0.516 98 N N 0.069 118.696 118.700 -0.121 0.000 2.780 98 N HA -0.138 4.602 4.740 -0.000 0.000 0.247 98 N C -1.560 173.890 175.510 -0.101 0.000 1.076 98 N CA 0.012 52.946 53.050 -0.194 0.000 0.688 98 N CB -0.617 37.826 38.487 -0.074 0.000 0.957 98 N HN 0.214 nan 8.380 nan 0.000 0.551 99 W N 1.100 122.236 121.300 -0.273 0.000 2.332 99 W HA 0.458 5.118 4.660 -0.000 0.000 0.306 99 W C 0.123 176.552 176.519 -0.151 0.000 1.149 99 W CA -0.467 56.815 57.345 -0.105 0.000 1.271 99 W CB -0.321 29.128 29.460 -0.018 0.000 1.243 99 W HN 0.018 nan 8.180 nan 0.000 0.459 100 F N 1.603 121.688 119.950 0.224 0.000 2.440 100 F HA 0.399 4.925 4.527 -0.000 0.000 0.328 100 F C 0.610 176.526 175.800 0.193 0.000 1.070 100 F CA -1.199 56.912 58.000 0.184 0.000 1.011 100 F CB 0.669 39.715 39.000 0.076 0.000 1.226 100 F HN -0.268 nan 8.300 nan 0.000 0.491 101 V N 2.041 122.201 119.914 0.410 0.000 2.540 101 V HA 0.401 4.521 4.120 -0.000 0.000 0.297 101 V C 0.492 176.822 176.094 0.394 0.000 1.024 101 V CA 0.269 62.719 62.300 0.250 0.000 1.105 101 V CB -0.304 31.490 31.823 -0.049 0.000 0.938 101 V HN 0.885 nan 8.190 nan 0.000 0.482 102 G N 4.373 113.349 108.800 0.292 0.000 2.718 102 G HA2 0.653 4.613 3.960 -0.000 0.000 0.295 102 G HA3 0.653 4.613 3.960 -0.000 0.000 0.295 102 G C -1.608 173.375 174.900 0.138 0.000 1.421 102 G CA -0.839 44.397 45.100 0.226 0.000 0.902 102 G HN 0.575 nan 8.290 nan 0.000 0.501 103 L N 1.863 123.105 121.223 0.030 0.000 2.319 103 L HA 0.421 4.761 4.340 -0.000 0.000 0.281 103 L C 0.647 177.446 176.870 -0.119 0.000 1.005 103 L CA -0.914 53.894 54.840 -0.055 0.000 0.828 103 L CB 1.900 43.911 42.059 -0.080 0.000 1.227 103 L HN 0.446 nan 8.230 nan 0.000 0.415 104 K N 1.663 121.999 120.400 -0.106 0.000 2.393 104 K HA -0.099 4.221 4.320 -0.000 0.000 0.264 104 K C 0.904 177.437 176.600 -0.113 0.000 0.979 104 K CA 0.195 56.420 56.287 -0.103 0.000 0.893 104 K CB 0.698 33.146 32.500 -0.086 0.000 0.967 104 K HN 0.430 nan 8.250 nan 0.000 0.521 105 K N 1.205 121.561 120.400 -0.073 0.000 2.147 105 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 105 K C 1.330 177.943 176.600 0.021 0.000 1.049 105 K CA 1.900 58.171 56.287 -0.028 0.000 0.936 105 K CB -0.060 32.424 32.500 -0.027 0.000 0.722 105 K HN 0.535 nan 8.250 nan 0.000 0.446 106 N N -0.854 117.821 118.700 -0.042 0.000 2.521 106 N HA 0.010 4.750 4.740 -0.000 0.000 0.188 106 N C 0.810 176.206 175.510 -0.189 0.000 1.146 106 N CA 0.960 53.986 53.050 -0.040 0.000 0.893 106 N CB 0.414 38.880 38.487 -0.035 0.000 0.975 106 N HN 0.235 nan 8.380 nan 0.000 0.451 107 G N -0.981 107.517 108.800 -0.503 0.000 2.157 107 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.239 107 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.239 107 G C -0.114 174.572 174.900 -0.356 0.000 0.982 107 G CA 0.314 44.897 45.100 -0.863 0.000 0.650 107 G HN 0.759 nan 8.290 nan 0.000 0.527 108 S N -0.788 114.786 115.700 -0.211 0.000 2.608 108 S HA 0.613 5.083 4.470 -0.000 0.000 0.291 108 S C 0.828 175.375 174.600 -0.089 0.000 1.146 108 S CA -0.282 57.850 58.200 -0.114 0.000 1.043 108 S CB 1.947 65.101 63.200 -0.076 0.000 1.037 108 S HN 1.618 nan 8.310 nan 0.000 0.520 109 C N 2.416 121.688 119.300 -0.047 0.000 2.634 109 C HA 0.333 4.793 4.460 -0.000 0.000 0.417 109 C C 0.622 175.596 174.990 -0.027 0.000 1.334 109 C CA -0.129 58.878 59.018 -0.017 0.000 1.829 109 C CB -1.118 26.625 27.740 0.006 0.000 2.665 109 C HN 0.970 nan 8.230 nan 0.000 0.614 110 K N 3.298 123.689 120.400 -0.015 0.000 2.185 110 K HA 0.355 4.675 4.320 -0.000 0.000 0.271 110 K C 0.290 176.861 176.600 -0.048 0.000 1.013 110 K CA -0.021 56.246 56.287 -0.033 0.000 0.943 110 K CB 0.546 33.033 32.500 -0.021 0.000 0.998 110 K HN 0.762 nan 8.250 nan 0.000 0.468 111 R N 1.272 121.711 120.500 -0.101 0.000 2.441 111 R HA 0.101 4.441 4.340 -0.000 0.000 0.284 111 R C 1.374 177.498 176.300 -0.293 0.000 1.070 111 R CA 0.007 55.997 56.100 -0.184 0.000 1.047 111 R CB 0.870 31.033 30.300 -0.228 0.000 1.016 111 R HN 0.948 nan 8.270 nan 0.000 0.477 112 G N 3.913 112.467 108.800 -0.409 0.000 2.606 112 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.221 112 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.221 112 G C -0.982 173.238 174.900 -1.133 0.000 1.152 112 G CA 0.743 45.462 45.100 -0.634 0.000 0.765 112 G HN 0.502 nan 8.290 nan 0.000 0.595 113 P HA -0.040 nan 4.420 nan 0.000 0.221 113 P C 1.562 178.711 177.300 -0.252 0.000 1.145 113 P CA 0.872 63.518 63.100 -0.757 0.000 0.795 113 P CB 0.161 31.532 31.700 -0.548 0.000 0.775 114 R N -0.986 119.382 120.500 -0.219 0.000 2.427 114 R HA 0.166 4.506 4.340 -0.000 0.000 0.262 114 R C 0.658 176.952 176.300 -0.010 0.000 0.943 114 R CA 0.301 56.355 56.100 -0.077 0.000 1.081 114 R CB -0.869 29.383 30.300 -0.079 0.000 1.166 114 R HN 0.269 nan 8.270 nan 0.000 0.534 115 T N -1.239 113.323 114.554 0.014 0.000 2.904 115 T HA 0.284 4.634 4.350 -0.000 0.000 0.290 115 T C -0.050 174.795 174.700 0.241 0.000 1.018 115 T CA -0.285 61.888 62.100 0.123 0.000 1.075 115 T CB 1.992 70.996 68.868 0.227 0.000 0.986 115 T HN 0.185 nan 8.240 nan 0.000 0.523 116 H N 0.647 119.741 119.070 0.040 0.000 3.046 116 H HA 0.214 4.770 4.556 -0.000 0.000 0.363 116 H C -1.181 174.082 175.328 -0.110 0.000 1.203 116 H CA -0.790 55.297 56.048 0.066 0.000 1.169 116 H CB 1.352 31.167 29.762 0.087 0.000 1.851 116 H HN 0.704 nan 8.280 nan 0.000 0.546 117 Y N 1.510 121.492 120.300 -0.528 0.000 2.904 117 Y HA 0.070 4.620 4.550 -0.000 0.000 0.336 117 Y C 1.754 177.593 175.900 -0.101 0.000 1.263 117 Y CA 2.718 60.606 58.100 -0.353 0.000 1.547 117 Y CB 0.276 38.565 38.460 -0.285 0.000 1.272 117 Y HN 0.965 nan 8.280 nan 0.000 0.596 118 G N 1.546 110.380 108.800 0.056 0.000 2.254 118 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.225 118 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.225 118 G C 0.094 174.979 174.900 -0.024 0.000 1.003 118 G CA -0.221 44.911 45.100 0.054 0.000 0.622 118 G HN 0.556 nan 8.290 nan 0.000 0.507 119 Q N 0.452 120.209 119.800 -0.072 0.000 2.332 119 Q HA 0.455 4.795 4.340 -0.000 0.000 0.263 119 Q C 1.249 177.137 176.000 -0.187 0.000 0.979 119 Q CA 0.099 55.834 55.803 -0.113 0.000 0.885 119 Q CB 1.188 29.858 28.738 -0.114 0.000 1.218 119 Q HN 0.356 nan 8.270 nan 0.000 0.405 120 K N 1.799 122.090 120.400 -0.181 0.000 2.209 120 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 120 K C 1.788 178.202 176.600 -0.310 0.000 1.048 120 K CA 1.103 57.240 56.287 -0.250 0.000 0.940 120 K CB -0.041 32.332 32.500 -0.213 0.000 0.729 120 K HN 0.747 nan 8.250 nan 0.000 0.451 121 A N 1.564 124.235 122.820 -0.248 0.000 2.032 121 A HA -0.170 4.150 4.320 -0.000 0.000 0.221 121 A C 1.930 179.339 177.584 -0.291 0.000 1.165 121 A CA 1.674 53.561 52.037 -0.249 0.000 0.645 121 A CB -0.796 18.114 19.000 -0.149 0.000 0.807 121 A HN 0.568 nan 8.150 nan 0.000 0.453 122 I N -3.070 117.326 120.570 -0.290 0.000 3.793 122 I HA 0.293 4.463 4.170 -0.000 0.000 0.315 122 I C -0.353 175.632 176.117 -0.220 0.000 1.275 122 I CA -0.126 61.046 61.300 -0.214 0.000 1.214 122 I CB -0.150 37.551 38.000 -0.499 0.000 1.018 122 I HN 0.027 nan 8.210 nan 0.000 0.439 123 L N 2.104 123.052 121.223 -0.458 0.000 2.257 123 L HA 0.488 4.828 4.340 -0.000 0.000 0.290 123 L C -1.094 175.485 176.870 -0.485 0.000 1.044 123 L CA -0.360 54.257 54.840 -0.371 0.000 0.810 123 L CB 0.745 42.499 42.059 -0.508 0.000 1.193 123 L HN -0.028 nan 8.230 nan 0.000 0.425 124 F N 3.555 123.588 119.950 0.139 0.000 2.495 124 F HA 0.509 5.036 4.527 -0.000 0.000 0.327 124 F C -0.254 175.781 175.800 0.392 0.000 1.103 124 F CA -0.823 57.320 58.000 0.239 0.000 0.949 124 F CB 1.843 40.996 39.000 0.256 0.000 1.142 124 F HN 0.186 nan 8.300 nan 0.000 0.457 125 L N 5.526 127.101 121.223 0.587 0.000 2.296 125 L HA 0.620 4.960 4.340 -0.000 0.000 0.286 125 L C -2.609 174.496 176.870 0.393 0.000 1.023 125 L CA -2.843 52.266 54.840 0.448 0.000 0.812 125 L CB 1.207 43.527 42.059 0.436 0.000 1.223 125 L HN 0.244 nan 8.230 nan 0.000 0.421 126 P HA 0.269 nan 4.420 nan 0.000 0.276 126 P C -1.181 176.225 177.300 0.177 0.000 1.243 126 P CA -0.216 63.021 63.100 0.228 0.000 0.768 126 P CB 0.790 32.595 31.700 0.176 0.000 0.856 127 L N 6.101 127.432 121.223 0.179 0.000 2.341 127 L HA 0.631 4.971 4.340 -0.000 0.000 0.267 127 L C -2.202 174.711 176.870 0.071 0.000 1.009 127 L CA -2.597 52.320 54.840 0.128 0.000 0.819 127 L CB 1.432 43.603 42.059 0.187 0.000 1.323 127 L HN 0.242 nan 8.230 nan 0.000 0.425 128 P HA 0.279 nan 4.420 nan 0.000 0.274 128 P C -0.526 176.758 177.300 -0.026 0.000 1.246 128 P CA -0.050 63.054 63.100 0.006 0.000 0.795 128 P CB 2.111 33.811 31.700 -0.001 0.000 1.006 129 V N 0.224 120.115 119.914 -0.039 0.000 3.528 129 V HA 0.398 4.517 4.120 -0.000 0.000 0.301 129 V C 0.444 176.512 176.094 -0.043 0.000 1.332 129 V CA -0.586 61.677 62.300 -0.062 0.000 1.004 129 V CB 1.276 33.046 31.823 -0.088 0.000 1.222 129 V HN 0.667 nan 8.190 nan 0.000 0.478 130 S N 0.000 115.672 115.700 -0.047 0.000 2.498 130 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 130 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 130 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517