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 1ltb_1_A DATA FIRST_RESID 4 DATA SEQUENCE RLYRADSRPP DEIKRSGGLM PRGHNEYFDR GTQMNINLYD HARGTQTGFV DATA SEQUENCE RYDDGYVSTS LSLRSAHLAG QSILSGYSTY YIYVIATAPN MFNVNDVLGV DATA SEQUENCE YSPHPYEQEV SALGGIPYSQ IYGWYRVNFG VIDERLHRNR EYRDRYYRNL DATA SEQUENCE NIAPAEDGYR LAGFPPDHQA WREEPWIHHA PQGCG 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.135 176.300 -0.275 0.000 0.893 4 R CA 0.000 55.964 56.100 -0.227 0.000 0.921 4 R CB 0.000 30.065 30.300 -0.391 0.000 0.687 5 L N 0.737 121.703 121.223 -0.427 0.000 2.354 5 L HA 0.637 4.977 4.340 0.001 0.000 0.264 5 L C -1.350 175.211 176.870 -0.515 0.000 1.008 5 L CA -0.904 53.766 54.840 -0.284 0.000 0.819 5 L CB 1.702 43.719 42.059 -0.071 0.000 1.339 5 L HN 0.476 nan 8.230 nan 0.000 0.420 6 Y N 0.566 120.930 120.300 0.106 0.000 2.409 6 Y HA 0.656 5.207 4.550 0.001 0.000 0.343 6 Y C -0.300 175.699 175.900 0.166 0.000 0.973 6 Y CA -0.693 57.496 58.100 0.147 0.000 1.064 6 Y CB 2.104 40.640 38.460 0.127 0.000 1.207 6 Y HN 0.397 nan 8.280 nan 0.000 0.452 7 R N 2.058 122.754 120.500 0.326 0.000 2.514 7 R HA 0.809 5.150 4.340 0.001 0.000 0.296 7 R C -1.480 175.016 176.300 0.327 0.000 1.012 7 R CA -0.748 55.526 56.100 0.290 0.000 0.897 7 R CB 1.136 31.590 30.300 0.256 0.000 1.184 7 R HN 0.842 nan 8.270 nan 0.000 0.440 8 A N 3.633 126.594 122.820 0.237 0.000 2.362 8 A HA 0.290 4.611 4.320 0.001 0.000 0.276 8 A C -0.679 176.978 177.584 0.122 0.000 1.153 8 A CA -0.073 52.081 52.037 0.195 0.000 0.813 8 A CB 0.565 19.598 19.000 0.055 0.000 1.081 8 A HN 0.793 nan 8.150 nan 0.000 0.507 9 D N 1.121 121.644 120.400 0.205 0.000 2.732 9 D HA 0.297 4.938 4.640 0.001 0.000 0.229 9 D C 0.783 177.131 176.300 0.081 0.000 1.152 9 D CA 0.207 54.297 54.000 0.151 0.000 0.854 9 D CB 2.172 43.197 40.800 0.375 0.000 1.590 9 D HN 0.430 nan 8.370 nan 0.000 0.468 10 S N 1.781 117.386 115.700 -0.158 0.000 2.603 10 S HA 0.134 4.605 4.470 0.001 0.000 0.220 10 S C 0.751 175.403 174.600 0.087 0.000 0.967 10 S CA -0.116 57.985 58.200 -0.165 0.000 0.920 10 S CB 0.100 62.987 63.200 -0.522 0.000 0.773 10 S HN 0.272 nan 8.310 nan 0.000 0.529 11 R N 3.005 123.607 120.500 0.170 0.000 2.229 11 R HA 0.394 4.735 4.340 0.001 0.000 0.328 11 R C -2.657 173.686 176.300 0.072 0.000 1.009 11 R CA -2.179 54.001 56.100 0.132 0.000 0.864 11 R CB 0.829 31.203 30.300 0.123 0.000 1.085 11 R HN 0.300 nan 8.270 nan 0.000 0.453 12 P HA 0.105 nan 4.420 nan 0.000 0.275 12 P C -2.330 174.727 177.300 -0.404 0.000 1.228 12 P CA -1.523 61.392 63.100 -0.308 0.000 0.786 12 P CB 1.021 32.643 31.700 -0.130 0.000 0.927 13 P HA -0.265 nan 4.420 nan 0.000 0.217 13 P C 0.911 178.000 177.300 -0.352 0.000 1.158 13 P CA 2.176 64.856 63.100 -0.701 0.000 0.887 13 P CB -0.383 30.663 31.700 -1.090 0.000 0.792 14 D N -1.167 119.079 120.400 -0.257 0.000 2.219 14 D HA -0.162 4.479 4.640 0.001 0.000 0.205 14 D C 1.892 178.089 176.300 -0.172 0.000 0.970 14 D CA 0.656 54.551 54.000 -0.175 0.000 0.851 14 D CB -0.795 39.938 40.800 -0.111 0.000 0.943 14 D HN 0.306 nan 8.370 nan 0.000 0.488 15 E N 0.343 120.449 120.200 -0.157 0.000 2.028 15 E HA -0.148 4.203 4.350 0.001 0.000 0.190 15 E C 1.924 178.434 176.600 -0.150 0.000 0.984 15 E CA 0.530 56.859 56.400 -0.119 0.000 0.800 15 E CB 0.071 29.729 29.700 -0.071 0.000 0.758 15 E HN 0.113 nan 8.360 nan 0.000 0.448 16 I N 2.041 122.502 120.570 -0.182 0.000 2.315 16 I HA -0.289 3.882 4.170 0.001 0.000 0.251 16 I C 2.384 178.361 176.117 -0.234 0.000 1.125 16 I CA 1.440 62.627 61.300 -0.187 0.000 1.392 16 I CB -0.982 36.857 38.000 -0.269 0.000 1.065 16 I HN 0.193 nan 8.210 nan 0.000 0.424 17 K N 0.548 120.708 120.400 -0.400 0.000 2.031 17 K HA -0.159 4.162 4.320 0.001 0.000 0.205 17 K C 2.270 178.635 176.600 -0.391 0.000 1.049 17 K CA 0.941 56.797 56.287 -0.718 0.000 0.939 17 K CB -0.033 32.055 32.500 -0.687 0.000 0.717 17 K HN 0.105 nan 8.250 nan 0.000 0.438 18 R N 0.161 120.514 120.500 -0.246 0.000 2.127 18 R HA -0.053 4.287 4.340 0.001 0.000 0.238 18 R C 1.684 177.908 176.300 -0.127 0.000 1.134 18 R CA 1.721 57.730 56.100 -0.153 0.000 0.975 18 R CB -0.017 30.215 30.300 -0.113 0.000 0.865 18 R HN 0.021 nan 8.270 nan 0.000 0.447 19 S N -1.261 114.358 115.700 -0.136 0.000 2.548 19 S HA 0.160 4.631 4.470 0.001 0.000 0.215 19 S C 0.953 175.487 174.600 -0.111 0.000 0.976 19 S CA 0.556 58.689 58.200 -0.111 0.000 0.908 19 S CB 1.031 64.172 63.200 -0.097 0.000 0.781 19 S HN 0.707 nan 8.310 nan 0.000 0.519 20 G N 0.761 109.479 108.800 -0.136 0.000 2.179 20 G HA2 -0.028 3.932 3.960 0.001 0.000 0.260 20 G HA3 -0.028 3.932 3.960 0.001 0.000 0.260 20 G C 0.401 175.216 174.900 -0.141 0.000 0.977 20 G CA -0.079 44.953 45.100 -0.113 0.000 0.641 20 G HN 1.139 nan 8.290 nan 0.000 0.533 21 G N -1.704 107.026 108.800 -0.116 0.000 2.343 21 G HA2 0.456 4.417 3.960 0.001 0.000 0.289 21 G HA3 0.456 4.417 3.960 0.001 0.000 0.289 21 G C -0.975 173.847 174.900 -0.131 0.000 1.295 21 G CA -0.477 44.547 45.100 -0.126 0.000 0.869 21 G HN 0.930 nan 8.290 nan 0.000 0.522 22 L N 1.732 122.862 121.223 -0.155 0.000 2.342 22 L HA 0.408 4.748 4.340 0.001 0.000 0.285 22 L C 0.473 177.332 176.870 -0.019 0.000 1.095 22 L CA -0.409 54.360 54.840 -0.119 0.000 0.843 22 L CB 0.656 42.626 42.059 -0.149 0.000 1.201 22 L HN 0.365 nan 8.230 nan 0.000 0.445 23 M N 4.576 124.193 119.600 0.027 0.000 2.314 23 M HA 0.424 4.904 4.480 0.001 0.000 0.342 23 M C -2.076 174.290 176.300 0.109 0.000 1.171 23 M CA -2.567 52.787 55.300 0.089 0.000 1.098 23 M CB 0.674 33.310 32.600 0.060 0.000 1.559 23 M HN 0.123 nan 8.290 nan 0.000 0.459 24 P HA 0.093 nan 4.420 nan 0.000 0.272 24 P C -0.388 176.732 177.300 -0.300 0.000 1.248 24 P CA -0.346 62.705 63.100 -0.083 0.000 0.799 24 P CB 0.445 32.093 31.700 -0.087 0.000 0.997 25 R N 0.475 120.493 120.500 -0.804 0.000 2.537 25 R HA 0.299 4.640 4.340 0.001 0.000 0.280 25 R C 1.236 177.346 176.300 -0.317 0.000 1.058 25 R CA 1.147 56.727 56.100 -0.866 0.000 1.057 25 R CB -0.748 28.879 30.300 -1.121 0.000 0.973 25 R HN 0.786 nan 8.270 nan 0.000 0.438 26 G N 2.213 110.917 108.800 -0.161 0.000 2.579 26 G HA2 -0.330 3.631 3.960 0.001 0.000 0.222 26 G HA3 -0.330 3.631 3.960 0.001 0.000 0.222 26 G C -0.173 174.741 174.900 0.024 0.000 1.201 26 G CA 0.455 45.522 45.100 -0.057 0.000 0.710 26 G HN 0.768 nan 8.290 nan 0.000 0.516 27 H N 2.327 121.342 119.070 -0.091 0.000 3.086 27 H HA 0.388 4.945 4.556 0.001 0.000 0.265 27 H C 1.616 176.922 175.328 -0.036 0.000 1.092 27 H CA 0.548 56.559 56.048 -0.061 0.000 1.487 27 H CB 0.144 29.867 29.762 -0.066 0.000 1.514 27 H HN 0.345 nan 8.280 nan 0.000 0.497 28 N N 3.765 122.406 118.700 -0.099 0.000 2.149 28 N HA -0.135 4.606 4.740 0.001 0.000 0.188 28 N C -0.478 174.924 175.510 -0.180 0.000 1.019 28 N CA 1.330 54.311 53.050 -0.115 0.000 0.857 28 N CB 0.512 38.956 38.487 -0.072 0.000 0.997 28 N HN 0.868 nan 8.380 nan 0.000 0.426 29 E N -2.714 117.278 120.200 -0.347 0.000 2.412 29 E HA 0.063 4.413 4.350 0.001 0.000 0.279 29 E C -0.265 176.024 176.600 -0.519 0.000 0.984 29 E CA -0.831 55.395 56.400 -0.290 0.000 0.788 29 E CB 0.199 29.812 29.700 -0.145 0.000 1.277 29 E HN -0.097 nan 8.360 nan 0.000 0.455 30 Y N 1.187 121.222 120.300 -0.442 0.000 2.151 30 Y HA -0.125 4.425 4.550 0.001 0.000 0.284 30 Y C 0.839 176.550 175.900 -0.315 0.000 1.166 30 Y CA 1.675 59.523 58.100 -0.420 0.000 1.163 30 Y CB 0.073 38.199 38.460 -0.557 0.000 0.974 30 Y HN 0.629 nan 8.280 nan 0.000 0.511 31 F N 0.071 119.963 119.950 -0.097 0.000 2.693 31 F HA 0.143 4.670 4.527 0.001 0.000 0.303 31 F C 0.342 176.104 175.800 -0.063 0.000 1.097 31 F CA -0.333 57.595 58.000 -0.119 0.000 1.330 31 F CB -0.697 38.279 39.000 -0.039 0.000 1.067 31 F HN 0.020 nan 8.300 nan 0.000 0.565 32 D N 1.255 121.685 120.400 0.050 0.000 2.348 32 D HA 0.015 4.656 4.640 0.001 0.000 0.259 32 D C 0.908 177.299 176.300 0.150 0.000 1.296 32 D CA -0.214 53.817 54.000 0.052 0.000 0.931 32 D CB 0.440 41.190 40.800 -0.083 0.000 1.067 32 D HN 0.323 nan 8.370 nan 0.000 0.503 33 R N 2.789 123.347 120.500 0.096 0.000 2.555 33 R HA 0.215 4.555 4.340 0.001 0.000 0.272 33 R C 1.219 177.545 176.300 0.042 0.000 1.089 33 R CA -0.195 55.944 56.100 0.064 0.000 1.126 33 R CB 0.233 30.554 30.300 0.034 0.000 1.250 33 R HN 0.427 nan 8.270 nan 0.000 0.551 34 G N 0.527 109.357 108.800 0.050 0.000 3.141 34 G HA2 0.014 3.975 3.960 0.001 0.000 0.218 34 G HA3 0.014 3.975 3.960 0.001 0.000 0.218 34 G C -0.236 174.682 174.900 0.031 0.000 1.170 34 G CA 0.110 45.229 45.100 0.031 0.000 0.769 34 G HN 0.189 nan 8.290 nan 0.000 0.546 35 T N -0.027 114.552 114.554 0.042 0.000 3.143 35 T HA 0.279 4.629 4.350 0.001 0.000 0.312 35 T C -1.076 173.623 174.700 -0.002 0.000 0.986 35 T CA -0.544 61.572 62.100 0.027 0.000 1.024 35 T CB 2.212 71.112 68.868 0.053 0.000 1.030 35 T HN -0.014 nan 8.240 nan 0.000 0.448 36 Q N 3.486 123.277 119.800 -0.015 0.000 2.369 36 Q HA 0.370 4.710 4.340 0.001 0.000 0.247 36 Q C -0.200 175.772 176.000 -0.046 0.000 1.083 36 Q CA -0.000 55.782 55.803 -0.034 0.000 0.905 36 Q CB 0.414 29.139 28.738 -0.022 0.000 1.305 36 Q HN 0.677 nan 8.270 nan 0.000 0.465 37 M N 3.653 123.201 119.600 -0.086 0.000 2.211 37 M HA 0.170 4.651 4.480 0.001 0.000 0.356 37 M C -0.286 175.966 176.300 -0.080 0.000 1.216 37 M CA -0.012 55.224 55.300 -0.107 0.000 1.134 37 M CB 0.599 33.066 32.600 -0.220 0.000 1.564 37 M HN 0.581 nan 8.290 nan 0.000 0.463 38 N N 5.481 124.149 118.700 -0.053 0.000 2.442 38 N HA 0.253 4.993 4.740 0.001 0.000 0.265 38 N C -1.572 173.928 175.510 -0.017 0.000 1.138 38 N CA -0.117 52.918 53.050 -0.026 0.000 0.956 38 N CB 0.530 39.013 38.487 -0.007 0.000 1.067 38 N HN 0.638 nan 8.380 nan 0.000 0.474 39 I N 3.160 123.729 120.570 -0.001 0.000 2.382 39 I HA 0.251 4.422 4.170 0.001 0.000 0.285 39 I C -0.277 175.919 176.117 0.131 0.000 1.007 39 I CA -0.705 60.620 61.300 0.042 0.000 1.142 39 I CB 1.311 39.281 38.000 -0.050 0.000 1.289 39 I HN 0.458 nan 8.210 nan 0.000 0.453 40 N N 6.217 125.040 118.700 0.205 0.000 2.572 40 N HA 0.111 4.851 4.740 0.001 0.000 0.287 40 N C 0.003 175.532 175.510 0.031 0.000 1.136 40 N CA -0.470 52.656 53.050 0.126 0.000 0.900 40 N CB 1.925 40.456 38.487 0.074 0.000 1.484 40 N HN 0.498 nan 8.380 nan 0.000 0.526 41 L N 5.216 126.357 121.223 -0.136 0.000 2.012 41 L HA -0.060 4.281 4.340 0.001 0.000 0.210 41 L C 1.753 178.464 176.870 -0.265 0.000 1.073 41 L CA 1.945 56.454 54.840 -0.553 0.000 0.748 41 L CB -1.091 40.615 42.059 -0.587 0.000 0.891 41 L HN 0.722 nan 8.230 nan 0.000 0.431 42 Y N 0.637 120.727 120.300 -0.349 0.000 2.114 42 Y HA -0.264 4.287 4.550 0.001 0.000 0.284 42 Y C 2.376 178.162 175.900 -0.189 0.000 1.143 42 Y CA 2.084 59.975 58.100 -0.349 0.000 1.135 42 Y CB -0.577 37.600 38.460 -0.472 0.000 0.980 42 Y HN 0.330 nan 8.280 nan 0.000 0.499 43 D N -1.218 119.095 120.400 -0.146 0.000 2.149 43 D HA -0.234 4.407 4.640 0.001 0.000 0.198 43 D C 2.056 178.290 176.300 -0.110 0.000 0.990 43 D CA 1.931 55.843 54.000 -0.147 0.000 0.839 43 D CB -0.563 40.223 40.800 -0.024 0.000 0.948 43 D HN 0.581 nan 8.370 nan 0.000 0.460 44 H N 0.603 119.575 119.070 -0.163 0.000 2.321 44 H HA -0.004 4.553 4.556 0.001 0.000 0.300 44 H C 1.774 177.027 175.328 -0.126 0.000 1.087 44 H CA 2.255 58.229 56.048 -0.123 0.000 1.319 44 H CB -0.205 29.449 29.762 -0.179 0.000 1.379 44 H HN 0.046 nan 8.280 nan 0.000 0.501 45 A N 0.350 123.026 122.820 -0.241 0.000 2.121 45 A HA -0.065 4.256 4.320 0.001 0.000 0.218 45 A C 2.181 179.648 177.584 -0.196 0.000 1.154 45 A CA 1.303 53.196 52.037 -0.241 0.000 0.679 45 A CB -0.240 18.666 19.000 -0.155 0.000 0.795 45 A HN 0.530 nan 8.150 nan 0.000 0.458 46 R N -0.921 119.430 120.500 -0.248 0.000 2.308 46 R HA 0.144 4.484 4.340 0.001 0.000 0.202 46 R C 1.140 177.399 176.300 -0.068 0.000 0.898 46 R CA 0.301 56.287 56.100 -0.189 0.000 1.046 46 R CB 0.311 30.416 30.300 -0.325 0.000 1.026 46 R HN 0.417 nan 8.270 nan 0.000 0.512 47 G N 0.355 109.098 108.800 -0.096 0.000 2.599 47 G HA2 0.327 4.288 3.960 0.001 0.000 0.264 47 G HA3 0.327 4.288 3.960 0.001 0.000 0.264 47 G C -0.575 174.319 174.900 -0.010 0.000 1.200 47 G CA 0.067 45.139 45.100 -0.046 0.000 0.896 47 G HN -0.031 nan 8.290 nan 0.000 0.536 48 T N 0.418 114.986 114.554 0.023 0.000 2.993 48 T HA 0.531 4.882 4.350 0.001 0.000 0.312 48 T C -1.023 173.730 174.700 0.089 0.000 1.115 48 T CA -0.478 61.648 62.100 0.043 0.000 1.027 48 T CB 2.027 70.916 68.868 0.035 0.000 1.116 48 T HN 0.450 nan 8.240 nan 0.000 0.464 49 Q N 1.517 121.401 119.800 0.139 0.000 2.347 49 Q HA 0.564 4.905 4.340 0.001 0.000 0.271 49 Q C -0.455 175.650 176.000 0.175 0.000 1.064 49 Q CA -0.847 55.082 55.803 0.211 0.000 0.800 49 Q CB 1.716 30.693 28.738 0.400 0.000 1.304 49 Q HN 0.795 nan 8.270 nan 0.000 0.438 50 T N -1.167 113.477 114.554 0.149 0.000 2.884 50 T HA 0.528 4.879 4.350 0.001 0.000 0.298 50 T C 1.105 175.864 174.700 0.097 0.000 0.998 50 T CA 0.193 62.348 62.100 0.092 0.000 1.124 50 T CB 1.051 69.961 68.868 0.070 0.000 0.931 50 T HN 0.983 nan 8.240 nan 0.000 0.531 51 G N 1.406 110.194 108.800 -0.020 0.000 2.217 51 G HA2 -0.182 3.779 3.960 0.001 0.000 0.246 51 G HA3 -0.182 3.779 3.960 0.001 0.000 0.246 51 G C -0.156 174.411 174.900 -0.555 0.000 0.990 51 G CA -0.254 44.713 45.100 -0.222 0.000 0.627 51 G HN 0.720 nan 8.290 nan 0.000 0.522 52 F N -0.093 119.770 119.950 -0.145 0.000 2.588 52 F HA 0.623 5.151 4.527 0.001 0.000 0.310 52 F C 0.505 176.221 175.800 -0.139 0.000 1.082 52 F CA -1.020 56.823 58.000 -0.262 0.000 0.929 52 F CB 2.069 40.703 39.000 -0.610 0.000 1.254 52 F HN 0.065 nan 8.300 nan 0.000 0.455 53 V N 2.086 122.054 119.914 0.090 0.000 2.715 53 V HA 0.186 4.307 4.120 0.001 0.000 0.299 53 V C 0.662 176.868 176.094 0.187 0.000 1.054 53 V CA -0.884 61.473 62.300 0.095 0.000 1.077 53 V CB 0.397 32.273 31.823 0.088 0.000 0.972 53 V HN 0.603 nan 8.190 nan 0.000 0.484 54 R N 3.169 123.760 120.500 0.153 0.000 2.955 54 R HA -0.111 4.230 4.340 0.001 0.000 0.334 54 R C 0.001 176.539 176.300 0.398 0.000 0.778 54 R CA 0.573 56.768 56.100 0.158 0.000 1.110 54 R CB -0.264 29.965 30.300 -0.117 0.000 0.889 54 R HN 0.912 nan 8.270 nan 0.000 0.396 55 Y N -0.643 119.744 120.300 0.145 0.000 2.767 55 Y HA 0.395 4.945 4.550 0.001 0.000 0.254 55 Y C -0.557 175.414 175.900 0.118 0.000 1.133 55 Y CA -1.372 56.815 58.100 0.143 0.000 1.225 55 Y CB -0.050 38.389 38.460 -0.035 0.000 1.312 55 Y HN 0.251 nan 8.280 nan 0.000 0.560 56 D N 0.912 121.330 120.400 0.030 0.000 2.478 56 D HA 0.206 4.847 4.640 0.001 0.000 0.263 56 D C 0.045 176.416 176.300 0.119 0.000 1.153 56 D CA 0.371 54.305 54.000 -0.111 0.000 1.038 56 D CB 0.795 41.540 40.800 -0.093 0.000 1.120 56 D HN 0.236 nan 8.370 nan 0.000 0.564 57 D N 0.062 120.482 120.400 0.035 0.000 2.708 57 D HA -0.168 4.473 4.640 0.001 0.000 0.236 57 D C 0.767 177.159 176.300 0.152 0.000 1.146 57 D CA 1.279 55.331 54.000 0.086 0.000 0.662 57 D CB -1.158 39.712 40.800 0.117 0.000 1.059 57 D HN 0.745 nan 8.370 nan 0.000 0.428 58 G N -1.188 107.630 108.800 0.029 0.000 2.162 58 G HA2 -0.347 3.614 3.960 0.001 0.000 0.260 58 G HA3 -0.347 3.614 3.960 0.001 0.000 0.260 58 G C -0.095 174.697 174.900 -0.181 0.000 0.976 58 G CA 0.683 45.731 45.100 -0.087 0.000 0.655 58 G HN 0.456 nan 8.290 nan 0.000 0.533 59 Y N -1.557 118.594 120.300 -0.248 0.000 2.536 59 Y HA 0.667 5.218 4.550 0.001 0.000 0.347 59 Y C 0.163 175.918 175.900 -0.241 0.000 1.000 59 Y CA -1.227 56.632 58.100 -0.403 0.000 1.051 59 Y CB 2.295 40.185 38.460 -0.950 0.000 1.259 59 Y HN 0.095 nan 8.280 nan 0.000 0.468 60 V N 1.603 121.566 119.914 0.082 0.000 2.495 60 V HA 0.424 4.545 4.120 0.001 0.000 0.298 60 V C -0.231 176.018 176.094 0.259 0.000 1.031 60 V CA -0.747 61.683 62.300 0.217 0.000 0.871 60 V CB 1.791 33.705 31.823 0.151 0.000 0.988 60 V HN 0.796 nan 8.190 nan 0.000 0.432 61 S N 3.607 119.519 115.700 0.352 0.000 2.562 61 S HA 0.723 5.194 4.470 0.001 0.000 0.275 61 S C -0.003 174.726 174.600 0.214 0.000 1.281 61 S CA -0.141 58.245 58.200 0.311 0.000 1.045 61 S CB 0.926 64.305 63.200 0.298 0.000 0.962 61 S HN 1.040 nan 8.310 nan 0.000 0.503 62 T N 1.111 115.775 114.554 0.184 0.000 2.901 62 T HA 0.722 5.072 4.350 0.001 0.000 0.293 62 T C -0.690 174.107 174.700 0.162 0.000 1.084 62 T CA -0.807 61.392 62.100 0.164 0.000 1.008 62 T CB 1.409 70.353 68.868 0.127 0.000 1.170 62 T HN 0.450 nan 8.240 nan 0.000 0.509 63 S N 0.594 116.406 115.700 0.186 0.000 2.593 63 S HA 0.479 4.949 4.470 0.001 0.000 0.297 63 S C 1.079 175.816 174.600 0.228 0.000 1.112 63 S CA -0.947 57.363 58.200 0.185 0.000 1.043 63 S CB 1.245 64.551 63.200 0.176 0.000 1.054 63 S HN 0.671 nan 8.310 nan 0.000 0.516 64 L N 1.645 122.979 121.223 0.185 0.000 2.622 64 L HA 0.077 4.418 4.340 0.001 0.000 0.233 64 L C 0.744 177.767 176.870 0.255 0.000 1.156 64 L CA 0.373 55.328 54.840 0.193 0.000 0.866 64 L CB -0.215 41.919 42.059 0.124 0.000 0.980 64 L HN 0.757 nan 8.230 nan 0.000 0.448 65 S N -2.754 113.080 115.700 0.223 0.000 2.537 65 S HA 0.212 4.683 4.470 0.001 0.000 0.271 65 S C 0.081 174.475 174.600 -0.345 0.000 1.148 65 S CA -0.816 57.355 58.200 -0.048 0.000 0.868 65 S CB 1.429 64.606 63.200 -0.038 0.000 1.115 65 S HN -0.099 nan 8.310 nan 0.000 0.461 66 L N 2.235 122.917 121.223 -0.900 0.000 2.127 66 L HA -0.004 4.337 4.340 0.001 0.000 0.211 66 L C 2.660 179.374 176.870 -0.261 0.000 1.089 66 L CA 2.271 56.678 54.840 -0.722 0.000 0.757 66 L CB -0.830 40.765 42.059 -0.774 0.000 0.899 66 L HN 0.901 nan 8.230 nan 0.000 0.434 67 R N -2.051 118.347 120.500 -0.170 0.000 2.093 67 R HA 0.015 4.355 4.340 0.001 0.000 0.224 67 R C 1.937 178.250 176.300 0.021 0.000 1.101 67 R CA 1.286 57.365 56.100 -0.036 0.000 0.979 67 R CB -0.955 29.326 30.300 -0.031 0.000 0.877 67 R HN 0.270 nan 8.270 nan 0.000 0.441 68 S N 1.648 117.356 115.700 0.013 0.000 2.383 68 S HA -0.046 4.425 4.470 0.001 0.000 0.227 68 S C 2.232 176.880 174.600 0.081 0.000 1.026 68 S CA 1.049 59.280 58.200 0.051 0.000 0.981 68 S CB -0.140 63.102 63.200 0.070 0.000 0.818 68 S HN 0.548 nan 8.310 nan 0.000 0.472 69 A N 1.241 124.120 122.820 0.098 0.000 1.930 69 A HA -0.158 4.163 4.320 0.001 0.000 0.217 69 A C 1.934 179.623 177.584 0.175 0.000 1.175 69 A CA 1.519 53.647 52.037 0.151 0.000 0.627 69 A CB -0.924 18.204 19.000 0.213 0.000 0.815 69 A HN 0.689 nan 8.150 nan 0.000 0.443 70 H N -0.706 118.382 119.070 0.031 0.000 2.326 70 H HA -0.031 4.526 4.556 0.001 0.000 0.301 70 H C 2.075 177.433 175.328 0.050 0.000 1.081 70 H CA 1.249 57.330 56.048 0.054 0.000 1.334 70 H CB -0.073 29.684 29.762 -0.008 0.000 1.385 70 H HN 0.393 nan 8.280 nan 0.000 0.504 71 L N 0.444 121.685 121.223 0.030 0.000 1.997 71 L HA -0.283 4.058 4.340 0.001 0.000 0.216 71 L C 2.986 179.824 176.870 -0.052 0.000 1.074 71 L CA 1.387 56.191 54.840 -0.060 0.000 0.763 71 L CB -0.529 41.520 42.059 -0.017 0.000 0.890 71 L HN 0.394 nan 8.230 nan 0.000 0.434 72 A N -0.295 122.522 122.820 -0.004 0.000 1.908 72 A HA -0.177 4.143 4.320 0.001 0.000 0.218 72 A C 2.335 179.873 177.584 -0.076 0.000 1.181 72 A CA 1.838 53.863 52.037 -0.021 0.000 0.627 72 A CB -1.342 17.668 19.000 0.015 0.000 0.818 72 A HN 0.526 nan 8.150 nan 0.000 0.445 73 G N -1.331 107.429 108.800 -0.065 0.000 2.418 73 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 73 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 73 G C 1.480 176.262 174.900 -0.197 0.000 1.158 73 G CA 0.944 45.899 45.100 -0.241 0.000 0.771 73 G HN 0.460 nan 8.290 nan 0.000 0.545 74 Q N 0.570 120.324 119.800 -0.078 0.000 2.436 74 Q HA 0.071 4.412 4.340 0.001 0.000 0.209 74 Q C 2.672 178.636 176.000 -0.060 0.000 0.965 74 Q CA 0.753 56.520 55.803 -0.060 0.000 0.910 74 Q CB 0.105 28.751 28.738 -0.154 0.000 0.980 74 Q HN 0.465 nan 8.270 nan 0.000 0.491 75 S N 0.026 115.679 115.700 -0.078 0.000 2.387 75 S HA 0.094 4.565 4.470 0.001 0.000 0.221 75 S C 1.864 176.426 174.600 -0.062 0.000 1.041 75 S CA 0.279 58.443 58.200 -0.060 0.000 0.959 75 S CB 0.157 63.322 63.200 -0.058 0.000 0.843 75 S HN 0.223 nan 8.310 nan 0.000 0.488 76 I N 0.881 121.390 120.570 -0.101 0.000 3.030 76 I HA 0.133 4.304 4.170 0.001 0.000 0.270 76 I C 0.574 176.615 176.117 -0.126 0.000 1.211 76 I CA 0.924 62.161 61.300 -0.106 0.000 1.479 76 I CB 0.156 38.082 38.000 -0.122 0.000 1.105 76 I HN 0.121 nan 8.210 nan 0.000 0.447 77 L N -0.817 120.294 121.223 -0.186 0.000 3.202 77 L HA 0.278 4.619 4.340 0.001 0.000 0.278 77 L C 0.591 177.540 176.870 0.133 0.000 1.268 77 L CA -0.158 54.585 54.840 -0.162 0.000 1.034 77 L CB 0.349 41.922 42.059 -0.809 0.000 1.407 77 L HN -0.072 nan 8.230 nan 0.000 0.581 78 S N 0.245 116.002 115.700 0.096 0.000 2.564 78 S HA 0.395 4.865 4.470 0.001 0.000 0.278 78 S C 1.338 176.024 174.600 0.143 0.000 1.333 78 S CA 0.858 59.129 58.200 0.119 0.000 1.048 78 S CB 0.819 64.049 63.200 0.051 0.000 0.900 78 S HN 0.707 nan 8.310 nan 0.000 0.505 79 G N 2.650 111.542 108.800 0.154 0.000 2.184 79 G HA2 -0.270 3.691 3.960 0.001 0.000 0.264 79 G HA3 -0.270 3.691 3.960 0.001 0.000 0.264 79 G C -0.057 174.923 174.900 0.134 0.000 0.975 79 G CA 0.262 45.435 45.100 0.122 0.000 0.642 79 G HN 0.701 nan 8.290 nan 0.000 0.536 80 Y N 1.566 121.913 120.300 0.078 0.000 2.442 80 Y HA 0.333 4.883 4.550 0.001 0.000 0.330 80 Y C 2.085 177.986 175.900 0.003 0.000 1.129 80 Y CA 0.921 59.055 58.100 0.057 0.000 1.365 80 Y CB 1.114 39.643 38.460 0.115 0.000 1.233 80 Y HN 0.128 nan 8.280 nan 0.000 0.529 81 S N 0.972 116.707 115.700 0.058 0.000 2.368 81 S HA -0.091 4.380 4.470 0.001 0.000 0.225 81 S C 0.331 174.718 174.600 -0.355 0.000 1.030 81 S CA 1.532 59.607 58.200 -0.209 0.000 0.999 81 S CB -0.098 63.014 63.200 -0.148 0.000 0.844 81 S HN 0.707 nan 8.310 nan 0.000 0.459 82 T N 0.953 115.435 114.554 -0.120 0.000 2.916 82 T HA 0.642 4.993 4.350 0.001 0.000 0.305 82 T C -1.122 173.515 174.700 -0.106 0.000 1.119 82 T CA -0.787 61.163 62.100 -0.251 0.000 1.008 82 T CB 1.942 70.656 68.868 -0.256 0.000 1.129 82 T HN 0.392 nan 8.240 nan 0.000 0.480 83 Y N -0.554 119.501 120.300 -0.408 0.000 2.725 83 Y HA 0.798 5.349 4.550 0.001 0.000 0.333 83 Y C -2.454 173.103 175.900 -0.572 0.000 1.242 83 Y CA -1.845 56.027 58.100 -0.380 0.000 1.059 83 Y CB 0.841 39.099 38.460 -0.337 0.000 1.306 83 Y HN 0.598 nan 8.280 nan 0.000 0.454 84 Y N 0.937 121.287 120.300 0.082 0.000 2.545 84 Y HA 0.712 5.262 4.550 0.001 0.000 0.348 84 Y C -0.624 175.231 175.900 -0.076 0.000 1.002 84 Y CA -1.563 56.453 58.100 -0.141 0.000 1.039 84 Y CB 2.188 40.344 38.460 -0.508 0.000 1.271 84 Y HN 0.554 nan 8.280 nan 0.000 0.467 85 I N 2.840 123.479 120.570 0.114 0.000 2.354 85 I HA 0.267 4.438 4.170 0.001 0.000 0.292 85 I C -1.254 174.964 176.117 0.167 0.000 0.989 85 I CA -0.858 60.574 61.300 0.219 0.000 1.188 85 I CB 0.964 39.133 38.000 0.282 0.000 1.342 85 I HN 0.495 nan 8.210 nan 0.000 0.457 86 Y N 5.210 125.732 120.300 0.371 0.000 2.328 86 Y HA 0.375 4.926 4.550 0.001 0.000 0.337 86 Y C 0.156 176.169 175.900 0.189 0.000 1.008 86 Y CA -0.626 57.655 58.100 0.302 0.000 1.129 86 Y CB 1.581 40.160 38.460 0.199 0.000 1.185 86 Y HN 0.177 nan 8.280 nan 0.000 0.476 87 V N 6.112 126.169 119.914 0.240 0.000 2.407 87 V HA 0.404 4.525 4.120 0.001 0.000 0.278 87 V C -0.036 176.014 176.094 -0.072 0.000 1.037 87 V CA -0.671 61.585 62.300 -0.074 0.000 0.900 87 V CB 0.973 32.772 31.823 -0.041 0.000 0.983 87 V HN 0.587 nan 8.190 nan 0.000 0.459 88 I N 3.298 123.745 120.570 -0.205 0.000 2.608 88 I HA 0.703 4.873 4.170 0.001 0.000 0.295 88 I C 0.283 176.282 176.117 -0.196 0.000 1.049 88 I CA -0.706 60.508 61.300 -0.144 0.000 1.063 88 I CB 2.096 40.043 38.000 -0.087 0.000 1.248 88 I HN 0.658 nan 8.210 nan 0.000 0.424 89 A N 2.971 125.694 122.820 -0.162 0.000 2.327 89 A HA 0.578 4.899 4.320 0.001 0.000 0.283 89 A C 0.241 177.773 177.584 -0.086 0.000 1.127 89 A CA -0.389 51.583 52.037 -0.108 0.000 0.810 89 A CB 0.313 19.321 19.000 0.013 0.000 1.066 89 A HN 0.741 nan 8.150 nan 0.000 0.492 90 T N -0.127 114.404 114.554 -0.038 0.000 2.870 90 T HA 0.587 4.937 4.350 0.001 0.000 0.300 90 T C 0.024 174.740 174.700 0.028 0.000 0.989 90 T CA 0.229 62.315 62.100 -0.023 0.000 1.139 90 T CB 0.870 69.722 68.868 -0.026 0.000 0.920 90 T HN 1.746 nan 8.240 nan 0.000 0.537 91 A N 3.965 126.790 122.820 0.008 0.000 2.594 91 A HA 0.760 5.081 4.320 0.001 0.000 0.291 91 A C -2.504 175.042 177.584 -0.062 0.000 1.105 91 A CA -1.903 50.154 52.037 0.033 0.000 0.694 91 A CB 1.041 20.160 19.000 0.198 0.000 1.291 91 A HN 0.489 nan 8.150 nan 0.000 0.410 92 P HA -0.087 nan 4.420 nan 0.000 0.236 92 P C 0.642 177.794 177.300 -0.246 0.000 1.172 92 P CA 1.234 64.234 63.100 -0.167 0.000 0.759 92 P CB -0.014 31.626 31.700 -0.100 0.000 0.843 93 N N -2.041 116.572 118.700 -0.146 0.000 2.461 93 N HA -0.017 4.724 4.740 0.001 0.000 0.188 93 N C 0.323 175.701 175.510 -0.220 0.000 1.134 93 N CA 0.611 53.582 53.050 -0.131 0.000 0.878 93 N CB -0.440 38.051 38.487 0.007 0.000 0.972 93 N HN 0.074 nan 8.380 nan 0.000 0.456 94 M N 0.645 120.068 119.600 -0.295 0.000 2.363 94 M HA 0.383 4.864 4.480 0.001 0.000 0.343 94 M C -1.062 174.975 176.300 -0.438 0.000 1.165 94 M CA -0.834 54.352 55.300 -0.190 0.000 1.046 94 M CB 0.722 33.270 32.600 -0.088 0.000 1.648 94 M HN -0.156 nan 8.290 nan 0.000 0.452 95 F N 1.490 121.495 119.950 0.091 0.000 2.507 95 F HA 0.349 4.877 4.527 0.001 0.000 0.325 95 F C 0.696 176.531 175.800 0.060 0.000 1.116 95 F CA -0.949 57.094 58.000 0.071 0.000 0.930 95 F CB 1.200 40.260 39.000 0.100 0.000 1.146 95 F HN 0.499 nan 8.300 nan 0.000 0.447 96 N N 2.598 121.430 118.700 0.220 0.000 2.420 96 N HA 0.084 4.825 4.740 0.001 0.000 0.262 96 N C 0.784 176.389 175.510 0.158 0.000 1.144 96 N CA 0.136 53.277 53.050 0.153 0.000 0.952 96 N CB 1.474 40.026 38.487 0.107 0.000 1.081 96 N HN 0.480 nan 8.380 nan 0.000 0.480 97 V N 4.247 124.242 119.914 0.135 0.000 2.358 97 V HA -0.211 3.910 4.120 0.001 0.000 0.246 97 V C 1.848 178.004 176.094 0.104 0.000 1.047 97 V CA 1.347 63.708 62.300 0.102 0.000 1.035 97 V CB -0.515 31.358 31.823 0.084 0.000 0.658 97 V HN 0.655 nan 8.190 nan 0.000 0.452 98 N N 0.426 119.185 118.700 0.097 0.000 2.166 98 N HA -0.144 4.597 4.740 0.001 0.000 0.186 98 N C 1.519 177.115 175.510 0.144 0.000 1.019 98 N CA 1.494 54.604 53.050 0.101 0.000 0.856 98 N CB -0.413 38.118 38.487 0.072 0.000 0.993 98 N HN 0.485 nan 8.380 nan 0.000 0.426 99 D N -0.071 120.410 120.400 0.136 0.000 2.097 99 D HA -0.046 4.594 4.640 0.001 0.000 0.197 99 D C 2.047 178.492 176.300 0.241 0.000 0.984 99 D CA 0.601 54.692 54.000 0.152 0.000 0.826 99 D CB -0.300 40.560 40.800 0.099 0.000 0.973 99 D HN 0.019 nan 8.370 nan 0.000 0.460 100 V N 1.094 121.135 119.914 0.212 0.000 2.323 100 V HA -0.140 3.980 4.120 0.001 0.000 0.244 100 V C 2.446 178.849 176.094 0.516 0.000 1.041 100 V CA 1.063 63.533 62.300 0.283 0.000 1.025 100 V CB -0.317 31.554 31.823 0.081 0.000 0.656 100 V HN 0.194 nan 8.190 nan 0.000 0.451 101 L N -0.425 121.018 121.223 0.366 0.000 2.492 101 L HA 0.278 4.619 4.340 0.001 0.000 0.223 101 L C 1.618 178.883 176.870 0.658 0.000 1.132 101 L CA 0.663 55.769 54.840 0.443 0.000 0.850 101 L CB -1.089 41.090 42.059 0.200 0.000 0.966 101 L HN 0.570 nan 8.230 nan 0.000 0.454 102 G N 1.139 110.266 108.800 0.544 0.000 2.582 102 G HA2 -0.401 3.560 3.960 0.001 0.000 0.288 102 G HA3 -0.401 3.560 3.960 0.001 0.000 0.288 102 G C 0.845 175.870 174.900 0.209 0.000 1.247 102 G CA 0.823 46.172 45.100 0.414 0.000 0.972 102 G HN 0.253 nan 8.290 nan 0.000 0.557 103 V N -2.690 117.250 119.914 0.043 0.000 3.140 103 V HA 0.018 4.139 4.120 0.001 0.000 0.269 103 V C 1.956 177.883 176.094 -0.279 0.000 1.149 103 V CA 2.518 64.708 62.300 -0.183 0.000 1.162 103 V CB -0.899 30.737 31.823 -0.311 0.000 0.756 103 V HN 0.756 nan 8.190 nan 0.000 0.523 104 Y N 0.561 120.914 120.300 0.088 0.000 2.468 104 Y HA 0.446 4.996 4.550 0.001 0.000 0.268 104 Y C 1.716 177.673 175.900 0.096 0.000 1.177 104 Y CA -0.124 58.017 58.100 0.068 0.000 1.265 104 Y CB -0.374 38.083 38.460 -0.006 0.000 1.103 104 Y HN 0.268 nan 8.280 nan 0.000 0.522 105 S N 1.859 117.655 115.700 0.161 0.000 2.488 105 S HA 0.086 4.557 4.470 0.001 0.000 0.278 105 S C -1.482 173.076 174.600 -0.069 0.000 1.259 105 S CA -1.227 57.008 58.200 0.058 0.000 1.061 105 S CB 0.791 64.010 63.200 0.032 0.000 0.910 105 S HN 0.090 nan 8.310 nan 0.000 0.491 106 P HA -0.055 nan 4.420 nan 0.000 0.216 106 P C -0.116 176.768 177.300 -0.694 0.000 1.150 106 P CA 1.220 64.064 63.100 -0.427 0.000 0.837 106 P CB 0.109 31.468 31.700 -0.568 0.000 0.786 107 H N -2.730 116.147 119.070 -0.322 0.000 2.511 107 H HA 0.187 4.744 4.556 0.001 0.000 0.228 107 H C -1.702 173.086 175.328 -0.899 0.000 1.424 107 H CA -1.670 53.897 56.048 -0.802 0.000 1.321 107 H CB 0.504 30.001 29.762 -0.442 0.000 1.720 107 H HN 0.181 nan 8.280 nan 0.000 0.512 108 P HA -0.219 nan 4.420 nan 0.000 0.218 108 P C 1.223 178.431 177.300 -0.153 0.000 1.146 108 P CA 1.339 64.292 63.100 -0.245 0.000 0.813 108 P CB -0.036 31.596 31.700 -0.113 0.000 0.778 109 Y N 0.099 120.451 120.300 0.086 0.000 2.373 109 Y HA 0.093 4.643 4.550 0.001 0.000 0.293 109 Y C 2.225 178.166 175.900 0.067 0.000 1.129 109 Y CA 0.460 58.601 58.100 0.068 0.000 1.226 109 Y CB -1.746 36.751 38.460 0.061 0.000 1.000 109 Y HN -0.070 nan 8.280 nan 0.000 0.549 110 E N 0.378 120.687 120.200 0.183 0.000 2.358 110 E HA -0.088 4.262 4.350 0.001 0.000 0.195 110 E C 0.430 177.103 176.600 0.122 0.000 1.010 110 E CA 0.424 56.949 56.400 0.209 0.000 0.856 110 E CB -0.117 29.668 29.700 0.142 0.000 0.795 110 E HN 0.285 nan 8.360 nan 0.000 0.504 111 Q N 0.845 120.695 119.800 0.083 0.000 2.443 111 Q HA -0.227 4.114 4.340 0.001 0.000 0.337 111 Q C -1.073 174.984 176.000 0.095 0.000 1.401 111 Q CA 0.935 56.787 55.803 0.082 0.000 0.943 111 Q CB -1.626 27.166 28.738 0.090 0.000 1.177 111 Q HN 0.526 nan 8.270 nan 0.000 0.394 112 E N -0.527 119.729 120.200 0.095 0.000 2.319 112 E HA 0.485 4.835 4.350 0.001 0.000 0.268 112 E C -0.107 176.568 176.600 0.126 0.000 1.050 112 E CA -0.598 55.873 56.400 0.118 0.000 0.878 112 E CB 1.354 31.130 29.700 0.127 0.000 1.066 112 E HN 0.024 nan 8.360 nan 0.000 0.406 113 V N 2.110 122.108 119.914 0.140 0.000 2.407 113 V HA 0.221 4.341 4.120 0.001 0.000 0.291 113 V C -0.404 175.795 176.094 0.174 0.000 1.018 113 V CA -0.645 61.740 62.300 0.142 0.000 0.842 113 V CB 1.656 33.542 31.823 0.105 0.000 0.996 113 V HN 0.579 nan 8.190 nan 0.000 0.426 114 S N 3.175 119.009 115.700 0.223 0.000 2.525 114 S HA 0.799 5.269 4.470 0.001 0.000 0.290 114 S C 0.157 174.932 174.600 0.292 0.000 1.152 114 S CA -0.408 57.952 58.200 0.266 0.000 1.072 114 S CB 1.708 65.053 63.200 0.242 0.000 1.027 114 S HN 1.013 nan 8.310 nan 0.000 0.500 115 A N 2.592 125.534 122.820 0.203 0.000 2.288 115 A HA 0.598 4.918 4.320 0.001 0.000 0.320 115 A C -0.540 177.043 177.584 -0.003 0.000 1.217 115 A CA -0.635 51.466 52.037 0.107 0.000 0.840 115 A CB 0.300 19.323 19.000 0.038 0.000 1.179 115 A HN 0.658 nan 8.150 nan 0.000 0.504 116 L N 3.425 124.594 121.223 -0.090 0.000 2.433 116 L HA 0.541 4.882 4.340 0.001 0.000 0.275 116 L C 1.107 177.833 176.870 -0.240 0.000 1.128 116 L CA 1.560 56.104 54.840 -0.494 0.000 0.875 116 L CB -0.141 41.794 42.059 -0.205 0.000 1.171 116 L HN 1.562 nan 8.230 nan 0.000 0.463 117 G N 2.577 111.206 108.800 -0.285 0.000 2.175 117 G HA2 0.141 4.102 3.960 0.001 0.000 0.244 117 G HA3 0.141 4.102 3.960 0.001 0.000 0.244 117 G C 0.909 175.872 174.900 0.106 0.000 0.982 117 G CA 0.078 45.108 45.100 -0.116 0.000 0.641 117 G HN 2.157 nan 8.290 nan 0.000 0.527 118 G N -1.410 107.430 108.800 0.067 0.000 2.541 118 G HA2 0.298 4.258 3.960 0.001 0.000 0.686 118 G HA3 0.298 4.258 3.960 0.001 0.000 0.686 118 G C -0.746 174.160 174.900 0.010 0.000 1.286 118 G CA -0.212 44.946 45.100 0.096 0.000 0.894 118 G HN 1.196 nan 8.290 nan 0.000 0.575 119 I N 3.168 123.681 120.570 -0.095 0.000 2.330 119 I HA 0.415 4.586 4.170 0.001 0.000 0.289 119 I C -1.471 174.432 176.117 -0.356 0.000 1.001 119 I CA -2.038 59.157 61.300 -0.176 0.000 1.193 119 I CB 1.998 39.922 38.000 -0.126 0.000 1.345 119 I HN 0.375 nan 8.210 nan 0.000 0.461 120 P HA -0.081 nan 4.420 nan 0.000 0.269 120 P C 0.419 177.575 177.300 -0.239 0.000 1.209 120 P CA -0.021 62.679 63.100 -0.666 0.000 0.776 120 P CB 0.762 32.047 31.700 -0.692 0.000 0.876 121 Y N 2.748 122.900 120.300 -0.246 0.000 2.241 121 Y HA -0.262 4.289 4.550 0.001 0.000 0.286 121 Y C 2.411 178.306 175.900 -0.007 0.000 1.166 121 Y CA 2.524 60.563 58.100 -0.101 0.000 1.203 121 Y CB -0.849 37.574 38.460 -0.062 0.000 0.977 121 Y HN 0.329 nan 8.280 nan 0.000 0.529 122 S N -0.674 115.061 115.700 0.059 0.000 2.440 122 S HA -0.268 4.202 4.470 0.001 0.000 0.238 122 S C 1.809 176.401 174.600 -0.014 0.000 1.010 122 S CA 1.457 59.709 58.200 0.086 0.000 0.972 122 S CB -0.334 62.995 63.200 0.215 0.000 0.774 122 S HN 0.637 nan 8.310 nan 0.000 0.501 123 Q N 0.102 119.775 119.800 -0.212 0.000 2.402 123 Q HA 0.272 4.613 4.340 0.001 0.000 0.206 123 Q C -0.035 175.864 176.000 -0.169 0.000 0.919 123 Q CA -0.009 55.482 55.803 -0.521 0.000 0.923 123 Q CB 0.163 28.587 28.738 -0.523 0.000 1.048 123 Q HN 0.510 nan 8.270 nan 0.000 0.515 124 I N 1.867 122.369 120.570 -0.115 0.000 2.421 124 I HA -0.092 4.079 4.170 0.001 0.000 0.291 124 I C 0.502 176.549 176.117 -0.117 0.000 1.089 124 I CA -0.031 61.221 61.300 -0.081 0.000 1.354 124 I CB 0.437 38.378 38.000 -0.098 0.000 1.413 124 I HN 0.264 nan 8.210 nan 0.000 0.513 125 Y N 7.247 127.316 120.300 -0.385 0.000 2.263 125 Y HA 0.153 4.704 4.550 0.002 0.000 0.292 125 Y C 1.195 176.784 175.900 -0.518 0.000 1.130 125 Y CA 1.296 58.944 58.100 -0.754 0.000 1.179 125 Y CB 0.357 38.330 38.460 -0.811 0.000 0.998 125 Y HN 0.580 nan 8.280 nan 0.000 0.532 126 G N -2.150 106.484 108.800 -0.276 0.000 2.341 126 G HA2 0.366 4.326 3.960 0.001 0.000 0.299 126 G HA3 0.366 4.326 3.960 0.001 0.000 0.299 126 G C -2.244 172.614 174.900 -0.069 0.000 1.274 126 G CA -0.433 44.337 45.100 -0.551 0.000 0.853 126 G HN 0.338 nan 8.290 nan 0.000 0.493 127 W N -1.781 119.465 121.300 -0.090 0.000 3.213 127 W HA 0.802 5.463 4.660 0.001 0.000 0.318 127 W C -2.082 174.392 176.519 -0.076 0.000 1.248 127 W CA -1.775 55.516 57.345 -0.090 0.000 1.187 127 W CB 0.718 30.064 29.460 -0.190 0.000 1.403 127 W HN 0.556 nan 8.180 nan 0.000 0.556 128 Y N 1.365 121.845 120.300 0.299 0.000 2.446 128 Y HA 0.597 5.148 4.550 0.001 0.000 0.338 128 Y C 0.534 176.544 175.900 0.183 0.000 1.055 128 Y CA -1.366 56.871 58.100 0.230 0.000 1.101 128 Y CB 1.843 40.338 38.460 0.058 0.000 1.221 128 Y HN 0.464 nan 8.280 nan 0.000 0.460 129 R N 1.229 121.914 120.500 0.309 0.000 2.428 129 R HA 0.724 5.065 4.340 0.001 0.000 0.294 129 R C -1.826 174.326 176.300 -0.247 0.000 1.000 129 R CA -0.507 55.540 56.100 -0.087 0.000 0.960 129 R CB 0.869 31.157 30.300 -0.020 0.000 1.076 129 R HN 0.579 nan 8.270 nan 0.000 0.475 130 V N 4.286 123.885 119.914 -0.526 0.000 2.483 130 V HA 0.313 4.434 4.120 0.001 0.000 0.297 130 V C -1.098 174.649 176.094 -0.578 0.000 1.027 130 V CA -0.936 61.011 62.300 -0.587 0.000 0.855 130 V CB 1.805 33.041 31.823 -0.979 0.000 0.995 130 V HN 0.858 nan 8.190 nan 0.000 0.424 131 N N 4.434 122.891 118.700 -0.405 0.000 2.407 131 N HA 0.682 5.423 4.740 0.001 0.000 0.277 131 N C -0.405 174.906 175.510 -0.332 0.000 0.995 131 N CA -0.732 52.024 53.050 -0.490 0.000 0.903 131 N CB 0.950 39.205 38.487 -0.386 0.000 1.218 131 N HN 0.552 nan 8.380 nan 0.000 0.487 132 F N 1.204 121.119 119.950 -0.059 0.000 3.069 132 F HA -0.219 4.308 4.527 0.001 0.000 0.285 132 F C 1.520 177.321 175.800 0.003 0.000 0.827 132 F CA 1.145 59.138 58.000 -0.013 0.000 1.108 132 F CB -1.904 37.087 39.000 -0.015 0.000 1.252 132 F HN 0.849 nan 8.300 nan 0.000 0.483 133 G N -1.883 106.959 108.800 0.070 0.000 2.195 133 G HA2 -0.124 3.837 3.960 0.001 0.000 0.246 133 G HA3 -0.124 3.837 3.960 0.001 0.000 0.246 133 G C -0.093 174.885 174.900 0.130 0.000 0.984 133 G CA -0.152 45.022 45.100 0.123 0.000 0.633 133 G HN 0.820 nan 8.290 nan 0.000 0.525 134 V N 2.167 122.095 119.914 0.024 0.000 2.435 134 V HA 0.565 4.686 4.120 0.001 0.000 0.290 134 V C 0.796 176.799 176.094 -0.152 0.000 1.030 134 V CA -0.866 61.429 62.300 -0.008 0.000 0.881 134 V CB 1.764 33.611 31.823 0.039 0.000 0.983 134 V HN 0.298 nan 8.190 nan 0.000 0.445 135 I N 3.738 124.159 120.570 -0.249 0.000 2.363 135 I HA 0.158 4.329 4.170 0.001 0.000 0.292 135 I C 0.346 176.354 176.117 -0.182 0.000 1.075 135 I CA -0.114 60.991 61.300 -0.326 0.000 1.333 135 I CB 0.566 38.265 38.000 -0.502 0.000 1.415 135 I HN 0.605 nan 8.210 nan 0.000 0.502 136 D N 7.257 127.593 120.400 -0.107 0.000 2.346 136 D HA -0.054 4.587 4.640 0.001 0.000 0.260 136 D C 1.074 177.403 176.300 0.048 0.000 1.252 136 D CA -0.142 53.852 54.000 -0.010 0.000 0.895 136 D CB 0.815 41.637 40.800 0.037 0.000 1.097 136 D HN 0.657 nan 8.370 nan 0.000 0.489 137 E N 2.912 123.121 120.200 0.015 0.000 2.461 137 E HA -0.041 4.310 4.350 0.001 0.000 0.196 137 E C -0.037 176.664 176.600 0.169 0.000 1.129 137 E CA -0.039 56.403 56.400 0.069 0.000 0.902 137 E CB 0.114 29.807 29.700 -0.012 0.000 0.963 137 E HN 0.136 nan 8.360 nan 0.000 0.503 138 R N 1.629 122.188 120.500 0.098 0.000 2.198 138 R HA 0.257 4.598 4.340 0.001 0.000 0.339 138 R C -0.515 175.611 176.300 -0.290 0.000 1.020 138 R CA -1.001 55.048 56.100 -0.086 0.000 0.864 138 R CB 1.106 31.326 30.300 -0.132 0.000 1.105 138 R HN 0.192 nan 8.270 nan 0.000 0.463 139 L N 4.122 125.106 121.223 -0.397 0.000 2.360 139 L HA 0.162 4.503 4.340 0.001 0.000 0.276 139 L C -0.574 175.841 176.870 -0.759 0.000 1.121 139 L CA -0.065 54.342 54.840 -0.722 0.000 0.845 139 L CB 0.167 41.827 42.059 -0.664 0.000 1.143 139 L HN 0.476 nan 8.230 nan 0.000 0.452 140 H N 4.410 123.125 119.070 -0.592 0.000 2.552 140 H HA 0.502 5.059 4.556 0.001 0.000 0.311 140 H C -0.365 174.383 175.328 -0.968 0.000 1.071 140 H CA -0.467 55.192 56.048 -0.649 0.000 1.307 140 H CB 0.679 30.082 29.762 -0.598 0.000 1.416 140 H HN 0.502 nan 8.280 nan 0.000 0.464 141 R N 2.077 122.194 120.500 -0.639 0.000 2.410 141 R HA 0.127 4.467 4.340 0.001 0.000 0.288 141 R C -0.058 175.839 176.300 -0.673 0.000 1.051 141 R CA -0.716 54.953 56.100 -0.719 0.000 1.021 141 R CB 0.647 30.619 30.300 -0.547 0.000 1.032 141 R HN 0.541 nan 8.270 nan 0.000 0.481 142 N N 2.950 121.222 118.700 -0.714 0.000 2.415 142 N HA -0.013 4.728 4.740 0.001 0.000 0.246 142 N C 0.962 176.342 175.510 -0.217 0.000 1.078 142 N CA -0.291 52.504 53.050 -0.426 0.000 0.942 142 N CB 0.769 39.027 38.487 -0.381 0.000 1.140 142 N HN 0.483 nan 8.380 nan 0.000 0.501 143 R N 2.996 123.444 120.500 -0.088 0.000 2.280 143 R HA -0.011 4.329 4.340 0.001 0.000 0.207 143 R C 0.112 176.441 176.300 0.049 0.000 1.043 143 R CA 1.073 57.163 56.100 -0.017 0.000 1.006 143 R CB -0.216 30.091 30.300 0.011 0.000 0.885 143 R HN 0.593 nan 8.270 nan 0.000 0.467 144 E N 0.424 120.675 120.200 0.085 0.000 2.489 144 E HA -0.023 4.328 4.350 0.001 0.000 0.193 144 E C -0.556 176.106 176.600 0.103 0.000 1.057 144 E CA -0.393 56.085 56.400 0.130 0.000 0.866 144 E CB -0.040 29.829 29.700 0.282 0.000 0.916 144 E HN 0.215 nan 8.360 nan 0.000 0.500 145 Y N 1.955 122.216 120.300 -0.065 0.000 2.597 145 Y HA -0.020 4.531 4.550 0.001 0.000 0.336 145 Y C -0.063 175.890 175.900 0.089 0.000 1.216 145 Y CA 0.001 58.080 58.100 -0.035 0.000 1.463 145 Y CB 0.466 38.848 38.460 -0.130 0.000 1.303 145 Y HN -0.239 nan 8.280 nan 0.000 0.576 146 R N 5.826 126.036 120.500 -0.484 0.000 2.332 146 R HA 0.065 4.406 4.340 0.001 0.000 0.306 146 R C 0.638 176.687 176.300 -0.420 0.000 1.117 146 R CA -0.418 55.533 56.100 -0.249 0.000 1.108 146 R CB 0.490 30.793 30.300 0.005 0.000 1.126 146 R HN 0.877 nan 8.270 nan 0.000 0.548 147 D N 2.258 122.422 120.400 -0.394 0.000 2.106 147 D HA -0.219 4.422 4.640 0.001 0.000 0.191 147 D C 1.623 177.898 176.300 -0.042 0.000 0.997 147 D CA 1.475 55.365 54.000 -0.184 0.000 0.834 147 D CB 0.403 41.249 40.800 0.077 0.000 0.956 147 D HN 0.377 nan 8.370 nan 0.000 0.448 148 R N -0.970 119.518 120.500 -0.019 0.000 2.120 148 R HA -0.193 4.147 4.340 0.001 0.000 0.234 148 R C 2.280 178.583 176.300 0.005 0.000 1.123 148 R CA 0.966 57.070 56.100 0.008 0.000 0.975 148 R CB -0.261 30.045 30.300 0.011 0.000 0.866 148 R HN 0.265 nan 8.270 nan 0.000 0.446 149 Y N -0.317 119.853 120.300 -0.216 0.000 2.231 149 Y HA -0.093 4.458 4.550 0.001 0.000 0.294 149 Y C 1.116 176.744 175.900 -0.453 0.000 1.120 149 Y CA 1.118 59.008 58.100 -0.350 0.000 1.141 149 Y CB -0.272 37.904 38.460 -0.472 0.000 1.022 149 Y HN 0.004 nan 8.280 nan 0.000 0.523 150 Y N 0.159 120.357 120.300 -0.170 0.000 2.583 150 Y HA 0.039 4.589 4.550 0.001 0.000 0.293 150 Y C 2.485 178.340 175.900 -0.075 0.000 1.157 150 Y CA 0.791 58.787 58.100 -0.173 0.000 1.315 150 Y CB -0.447 37.984 38.460 -0.049 0.000 1.021 150 Y HN 0.051 nan 8.280 nan 0.000 0.536 151 R N 1.346 121.875 120.500 0.049 0.000 2.200 151 R HA -0.161 4.180 4.340 0.001 0.000 0.234 151 R C 1.313 177.621 176.300 0.013 0.000 1.127 151 R CA 1.831 57.970 56.100 0.065 0.000 0.989 151 R CB -0.084 30.245 30.300 0.049 0.000 0.869 151 R HN 0.513 nan 8.270 nan 0.000 0.459 152 N N -0.353 118.321 118.700 -0.043 0.000 2.332 152 N HA -0.000 4.740 4.740 0.001 0.000 0.190 152 N C 0.431 175.903 175.510 -0.064 0.000 1.117 152 N CA -0.087 52.932 53.050 -0.050 0.000 0.883 152 N CB 0.105 38.554 38.487 -0.063 0.000 1.089 152 N HN 0.080 nan 8.380 nan 0.000 0.480 153 L N 1.415 122.578 121.223 -0.100 0.000 2.439 153 L HA 0.197 4.538 4.340 0.001 0.000 0.269 153 L C 0.470 177.316 176.870 -0.040 0.000 1.179 153 L CA -0.027 54.752 54.840 -0.102 0.000 0.828 153 L CB 0.214 42.170 42.059 -0.172 0.000 1.106 153 L HN 0.148 nan 8.230 nan 0.000 0.467 154 N N 0.771 119.440 118.700 -0.051 0.000 2.701 154 N HA 0.535 5.276 4.740 0.001 0.000 0.290 154 N C -0.552 174.921 175.510 -0.061 0.000 1.338 154 N CA -0.697 52.328 53.050 -0.042 0.000 0.799 154 N CB 1.767 40.233 38.487 -0.037 0.000 1.491 154 N HN 0.349 nan 8.380 nan 0.000 0.540 155 I N 0.992 121.524 120.570 -0.064 0.000 3.060 155 I HA 0.102 4.273 4.170 0.001 0.000 0.285 155 I C 0.898 176.930 176.117 -0.143 0.000 1.190 155 I CA -0.299 60.936 61.300 -0.107 0.000 1.363 155 I CB 0.639 38.600 38.000 -0.066 0.000 1.396 155 I HN 0.490 nan 8.210 nan 0.000 0.607 156 A N 5.633 128.289 122.820 -0.274 0.000 2.388 156 A HA 0.468 4.789 4.320 0.001 0.000 0.257 156 A C -2.359 175.163 177.584 -0.104 0.000 1.095 156 A CA -1.182 50.698 52.037 -0.262 0.000 0.791 156 A CB -0.364 18.275 19.000 -0.602 0.000 1.029 156 A HN 0.385 nan 8.150 nan 0.000 0.489 157 P HA 0.271 nan 4.420 nan 0.000 0.271 157 P C 0.708 177.993 177.300 -0.025 0.000 1.218 157 P CA 0.306 63.396 63.100 -0.017 0.000 0.780 157 P CB 1.014 32.703 31.700 -0.017 0.000 0.901 158 A N 2.710 125.457 122.820 -0.121 0.000 2.024 158 A HA -0.230 4.091 4.320 0.001 0.000 0.220 158 A C 1.818 178.856 177.584 -0.910 0.000 1.164 158 A CA 1.640 53.452 52.037 -0.376 0.000 0.643 158 A CB -1.037 17.749 19.000 -0.358 0.000 0.806 158 A HN 0.548 nan 8.150 nan 0.000 0.451 159 E N 0.637 120.477 120.200 -0.600 0.000 2.097 159 E HA -0.195 4.156 4.350 0.001 0.000 0.196 159 E C 1.319 177.785 176.600 -0.224 0.000 1.000 159 E CA 1.618 57.761 56.400 -0.427 0.000 0.804 159 E CB -0.251 29.437 29.700 -0.020 0.000 0.740 159 E HN 0.585 nan 8.360 nan 0.000 0.454 160 D N -0.961 119.401 120.400 -0.064 0.000 2.269 160 D HA -0.011 4.630 4.640 0.001 0.000 0.208 160 D C 1.848 178.199 176.300 0.084 0.000 0.963 160 D CA 1.157 55.214 54.000 0.095 0.000 0.864 160 D CB -0.325 40.584 40.800 0.181 0.000 0.936 160 D HN 0.307 nan 8.370 nan 0.000 0.505 161 G N -0.394 108.368 108.800 -0.063 0.000 2.453 161 G HA2 -0.197 3.764 3.960 0.001 0.000 0.215 161 G HA3 -0.197 3.764 3.960 0.001 0.000 0.215 161 G C 1.181 175.994 174.900 -0.144 0.000 1.147 161 G CA 0.040 44.956 45.100 -0.306 0.000 0.802 161 G HN 0.167 nan 8.290 nan 0.000 0.535 162 Y N 1.991 122.263 120.300 -0.046 0.000 2.151 162 Y HA -0.199 4.352 4.550 0.001 0.000 0.284 162 Y C 2.923 178.977 175.900 0.257 0.000 1.166 162 Y CA 1.345 59.471 58.100 0.043 0.000 1.163 162 Y CB -0.508 37.752 38.460 -0.333 0.000 0.974 162 Y HN 0.309 nan 8.280 nan 0.000 0.511 163 R N 0.103 120.825 120.500 0.371 0.000 2.237 163 R HA -0.040 4.300 4.340 0.001 0.000 0.219 163 R C 1.321 177.781 176.300 0.266 0.000 1.080 163 R CA 1.328 57.646 56.100 0.364 0.000 0.995 163 R CB -0.713 29.744 30.300 0.263 0.000 0.875 163 R HN 0.344 nan 8.270 nan 0.000 0.462 164 L N 0.481 121.790 121.223 0.143 0.000 2.640 164 L HA 0.301 4.641 4.340 0.001 0.000 0.230 164 L C 2.320 179.175 176.870 -0.025 0.000 1.123 164 L CA 0.127 54.986 54.840 0.032 0.000 0.900 164 L CB 0.143 42.133 42.059 -0.115 0.000 1.146 164 L HN 0.223 nan 8.230 nan 0.000 0.484 165 A N 0.577 123.384 122.820 -0.023 0.000 1.997 165 A HA -0.155 4.166 4.320 0.001 0.000 0.221 165 A C 2.022 179.341 177.584 -0.440 0.000 1.172 165 A CA 1.601 53.437 52.037 -0.336 0.000 0.645 165 A CB -0.785 17.852 19.000 -0.605 0.000 0.813 165 A HN 0.572 nan 8.150 nan 0.000 0.454 166 G N -2.810 105.928 108.800 -0.103 0.000 2.162 166 G HA2 -0.275 3.686 3.960 0.001 0.000 0.260 166 G HA3 -0.275 3.686 3.960 0.001 0.000 0.260 166 G C 0.072 174.926 174.900 -0.077 0.000 0.976 166 G CA 0.159 45.255 45.100 -0.008 0.000 0.655 166 G HN 0.469 nan 8.290 nan 0.000 0.533 167 F N 2.100 121.865 119.950 -0.308 0.000 2.595 167 F HA 0.343 4.871 4.527 0.001 0.000 0.359 167 F C -0.550 175.231 175.800 -0.033 0.000 1.147 167 F CA -1.239 56.295 58.000 -0.776 0.000 1.341 167 F CB -0.025 38.001 39.000 -1.623 0.000 1.104 167 F HN -0.034 nan 8.300 nan 0.000 0.603 168 P HA 0.033 nan 4.420 nan 0.000 0.272 168 P C -2.075 175.450 177.300 0.376 0.000 1.240 168 P CA -1.321 61.934 63.100 0.258 0.000 0.791 168 P CB 0.270 32.079 31.700 0.180 0.000 0.978 169 P HA -0.214 nan 4.420 nan 0.000 0.217 169 P C 0.767 178.184 177.300 0.194 0.000 1.148 169 P CA 1.792 64.978 63.100 0.143 0.000 0.834 169 P CB -0.181 31.542 31.700 0.039 0.000 0.783 170 D N -2.857 117.636 120.400 0.155 0.000 2.368 170 D HA -0.061 4.580 4.640 0.001 0.000 0.218 170 D C 0.470 176.783 176.300 0.022 0.000 1.112 170 D CA -0.310 53.736 54.000 0.078 0.000 0.834 170 D CB -0.788 40.026 40.800 0.025 0.000 0.953 170 D HN 0.215 nan 8.370 nan 0.000 0.505 171 H N 1.875 120.914 119.070 -0.052 0.000 2.646 171 H HA 0.055 4.611 4.556 0.001 0.000 0.325 171 H C 1.158 176.229 175.328 -0.428 0.000 1.075 171 H CA 0.168 56.011 56.048 -0.342 0.000 1.421 171 H CB 1.711 31.113 29.762 -0.600 0.000 1.461 171 H HN 0.034 nan 8.280 nan 0.000 0.525 172 Q N 3.955 123.426 119.800 -0.549 0.000 2.224 172 Q HA -0.268 4.073 4.340 0.001 0.000 0.213 172 Q C 1.899 177.723 176.000 -0.293 0.000 0.998 172 Q CA 2.234 57.837 55.803 -0.334 0.000 0.895 172 Q CB -0.055 28.488 28.738 -0.325 0.000 0.926 172 Q HN 0.849 nan 8.270 nan 0.000 0.417 173 A N -0.030 122.430 122.820 -0.600 0.000 1.927 173 A HA -0.225 4.096 4.320 0.001 0.000 0.220 173 A C 1.536 178.807 177.584 -0.522 0.000 1.185 173 A CA 1.615 53.053 52.037 -0.998 0.000 0.639 173 A CB -1.390 15.853 19.000 -2.927 0.000 0.820 173 A HN 0.734 nan 8.150 nan 0.000 0.451 174 W N -1.134 119.981 121.300 -0.308 0.000 2.538 174 W HA -0.054 4.607 4.660 0.001 0.000 0.254 174 W C 2.004 178.510 176.519 -0.023 0.000 1.249 174 W CA 0.690 57.987 57.345 -0.080 0.000 1.253 174 W CB 0.083 29.502 29.460 -0.069 0.000 1.130 174 W HN 0.240 nan 8.180 nan 0.000 0.618 175 R N -0.324 120.274 120.500 0.163 0.000 2.446 175 R HA 0.075 4.416 4.340 0.001 0.000 0.254 175 R C 0.575 176.912 176.300 0.061 0.000 0.918 175 R CA 0.165 56.322 56.100 0.094 0.000 1.069 175 R CB 0.080 30.410 30.300 0.051 0.000 1.194 175 R HN 0.179 nan 8.270 nan 0.000 0.534 176 E N 0.246 120.505 120.200 0.097 0.000 2.316 176 E HA 0.280 4.631 4.350 0.001 0.000 0.258 176 E C -0.795 175.855 176.600 0.082 0.000 0.952 176 E CA -0.856 55.595 56.400 0.085 0.000 0.818 176 E CB 1.020 30.793 29.700 0.120 0.000 1.260 176 E HN -0.168 nan 8.360 nan 0.000 0.416 177 E N 1.365 121.552 120.200 -0.021 0.000 2.360 177 E HA 0.086 4.437 4.350 0.001 0.000 0.269 177 E C -1.526 174.867 176.600 -0.344 0.000 1.022 177 E CA -1.542 54.768 56.400 -0.150 0.000 0.887 177 E CB 1.283 30.929 29.700 -0.090 0.000 0.990 177 E HN 0.424 nan 8.360 nan 0.000 0.426 178 P HA 0.003 nan 4.420 nan 0.000 0.245 178 P C 0.903 177.971 177.300 -0.388 0.000 1.203 178 P CA 0.321 63.061 63.100 -0.599 0.000 0.792 178 P CB 0.216 31.407 31.700 -0.849 0.000 0.997 179 W N 1.469 122.663 121.300 -0.178 0.000 2.392 179 W HA -0.079 4.582 4.660 0.001 0.000 0.279 179 W C 2.099 178.776 176.519 0.263 0.000 1.225 179 W CA 0.541 57.933 57.345 0.078 0.000 1.233 179 W CB -1.086 28.362 29.460 -0.020 0.000 1.122 179 W HN 0.005 nan 8.180 nan 0.000 0.561 180 I N -0.665 120.045 120.570 0.232 0.000 2.194 180 I HA -0.331 3.839 4.170 0.001 0.000 0.246 180 I C 2.014 178.186 176.117 0.092 0.000 1.093 180 I CA 1.769 63.124 61.300 0.092 0.000 1.355 180 I CB -1.404 36.483 38.000 -0.189 0.000 1.046 180 I HN -0.045 nan 8.210 nan 0.000 0.413 181 H N 0.381 119.554 119.070 0.172 0.000 2.556 181 H HA 0.036 4.593 4.556 0.001 0.000 0.268 181 H C 0.527 175.797 175.328 -0.096 0.000 0.996 181 H CA 0.900 56.949 56.048 0.000 0.000 1.157 181 H CB -0.248 29.459 29.762 -0.091 0.000 1.355 181 H HN 0.670 nan 8.280 nan 0.000 0.597 182 H N -2.014 117.224 119.070 0.279 0.000 3.297 182 H HA 0.389 4.946 4.556 0.001 0.000 0.254 182 H C 0.484 175.964 175.328 0.252 0.000 1.192 182 H CA 0.029 56.245 56.048 0.281 0.000 1.058 182 H CB 0.504 30.493 29.762 0.378 0.000 1.777 182 H HN 0.170 nan 8.280 nan 0.000 0.696 183 A N 2.459 125.443 122.820 0.273 0.000 2.491 183 A HA 0.321 4.642 4.320 0.001 0.000 0.261 183 A C -1.921 175.514 177.584 -0.248 0.000 1.101 183 A CA -0.927 51.031 52.037 -0.132 0.000 0.772 183 A CB -0.081 18.836 19.000 -0.137 0.000 1.043 183 A HN 0.076 nan 8.150 nan 0.000 0.501 184 P HA 0.024 nan 4.420 nan 0.000 0.272 184 P C -0.361 176.801 177.300 -0.230 0.000 1.248 184 P CA -0.212 62.752 63.100 -0.227 0.000 0.799 184 P CB 0.331 31.906 31.700 -0.208 0.000 0.997 185 Q N 0.726 120.444 119.800 -0.136 0.000 2.257 185 Q HA 0.269 4.610 4.340 0.001 0.000 0.273 185 Q C 1.132 177.052 176.000 -0.133 0.000 1.153 185 Q CA 1.251 56.988 55.803 -0.110 0.000 0.922 185 Q CB -0.498 28.201 28.738 -0.065 0.000 1.242 185 Q HN 0.896 nan 8.270 nan 0.000 0.409 186 G N 1.862 110.570 108.800 -0.153 0.000 2.159 186 G HA2 -0.188 3.773 3.960 0.001 0.000 0.170 186 G HA3 -0.188 3.773 3.960 0.001 0.000 0.170 186 G C -0.091 174.690 174.900 -0.198 0.000 1.007 186 G CA -0.428 44.590 45.100 -0.136 0.000 0.672 186 G HN 0.583 nan 8.290 nan 0.000 0.507 187 C N 1.074 120.162 119.300 -0.353 0.000 2.345 187 C HA 0.876 5.337 4.460 0.001 0.000 0.323 187 C C 1.291 176.041 174.990 -0.399 0.000 1.276 187 C CA 0.159 58.809 59.018 -0.613 0.000 1.543 187 C CB 0.355 27.191 27.740 -1.507 0.000 2.211 187 C HN 2.049 nan 8.230 nan 0.000 0.493 188 G N 0.000 108.718 108.800 -0.136 0.000 5.446 188 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 188 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 188 G CA 0.000 45.106 45.100 0.010 0.000 0.502 188 G HN 0.000 nan 8.290 nan 0.000 0.925