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 2a0s_1_A DATA FIRST_RESID 18 DATA SEQUENCE DQIAELLVES PLFSFNCAHF IAFKGFRETL HGHNYNVSLR LRGNIQGDGY DATA SEQUENCE VIDFSILKEK VRKVCKQLDH HFILPMYSDV LNIQEVNDNF KITCEDNSEY DATA SEQUENCE SFPKRDCVQI PIKHSSTEEI GLYILNQLIE EIDLPFLKTR SVNYMEVTVS DATA SEQUENCE ESPSQKATVH RNI 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.290 176.300 -0.016 0.000 2.045 18 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 18 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 19 Q N 0.762 120.553 119.800 -0.015 0.000 2.303 19 Q HA 0.491 4.844 4.340 0.022 0.000 0.257 19 Q C 0.005 175.996 176.000 -0.015 0.000 0.941 19 Q CA -0.344 55.451 55.803 -0.013 0.000 0.931 19 Q CB 1.753 30.486 28.738 -0.009 0.000 1.215 19 Q HN 0.648 nan 8.270 nan 0.000 0.437 20 I N 1.715 122.275 120.570 -0.018 0.000 2.441 20 I HA 0.372 4.555 4.170 0.022 0.000 0.287 20 I C 0.124 176.231 176.117 -0.017 0.000 1.049 20 I CA -0.251 61.036 61.300 -0.021 0.000 1.381 20 I CB 1.034 39.016 38.000 -0.031 0.000 1.409 20 I HN 0.498 nan 8.210 nan 0.000 0.523 21 A N 5.710 128.522 122.820 -0.014 0.000 2.414 21 A HA 0.563 4.896 4.320 0.022 0.000 0.306 21 A C -0.816 176.767 177.584 -0.001 0.000 1.054 21 A CA -0.596 51.438 52.037 -0.004 0.000 0.724 21 A CB 1.507 20.508 19.000 0.002 0.000 1.267 21 A HN 0.728 nan 8.150 nan 0.000 0.418 22 E N 1.655 121.862 120.200 0.012 0.000 2.151 22 E HA 0.528 4.892 4.350 0.022 0.000 0.275 22 E C -1.613 175.026 176.600 0.065 0.000 0.936 22 E CA -0.571 55.847 56.400 0.031 0.000 0.777 22 E CB 0.850 30.562 29.700 0.019 0.000 1.108 22 E HN 0.476 nan 8.360 nan 0.000 0.401 23 L N 4.764 126.033 121.223 0.077 0.000 2.307 23 L HA 0.424 4.777 4.340 0.022 0.000 0.284 23 L C -0.895 176.095 176.870 0.199 0.000 1.023 23 L CA -0.651 54.277 54.840 0.146 0.000 0.810 23 L CB 1.441 43.508 42.059 0.013 0.000 1.231 23 L HN 0.532 nan 8.230 nan 0.000 0.423 24 L N 4.501 125.882 121.223 0.263 0.000 2.356 24 L HA 0.723 5.076 4.340 0.022 0.000 0.277 24 L C -1.263 175.707 176.870 0.166 0.000 0.996 24 L CA -0.431 54.515 54.840 0.177 0.000 0.822 24 L CB 1.971 44.095 42.059 0.109 0.000 1.256 24 L HN 0.310 nan 8.230 nan 0.000 0.413 25 V N 6.112 126.111 119.914 0.140 0.000 2.376 25 V HA 0.656 4.789 4.120 0.022 0.000 0.287 25 V C -1.053 175.162 176.094 0.201 0.000 1.015 25 V CA -0.048 62.328 62.300 0.126 0.000 0.834 25 V CB 1.549 33.458 31.823 0.144 0.000 1.001 25 V HN 0.957 nan 8.190 nan 0.000 0.428 26 E N 4.228 124.574 120.200 0.243 0.000 2.275 26 E HA 0.757 5.120 4.350 0.022 0.000 0.270 26 E C -1.187 175.517 176.600 0.173 0.000 0.882 26 E CA -0.730 55.832 56.400 0.271 0.000 0.758 26 E CB 2.246 32.023 29.700 0.129 0.000 1.195 26 E HN 0.463 nan 8.360 nan 0.000 0.419 27 S N 2.531 118.300 115.700 0.116 0.000 2.537 27 S HA 0.381 4.865 4.470 0.022 0.000 0.271 27 S C -2.403 172.083 174.600 -0.190 0.000 1.148 27 S CA -1.260 56.798 58.200 -0.237 0.000 0.868 27 S CB 1.544 64.292 63.200 -0.753 0.000 1.115 27 S HN 0.398 nan 8.310 nan 0.000 0.461 28 P HA -0.005 nan 4.420 nan 0.000 0.228 28 P C 1.321 178.547 177.300 -0.122 0.000 1.151 28 P CA 0.338 63.382 63.100 -0.094 0.000 0.770 28 P CB 0.119 31.774 31.700 -0.076 0.000 0.786 29 L N -1.457 119.600 121.223 -0.277 0.000 2.156 29 L HA 0.062 4.416 4.340 0.022 0.000 0.208 29 L C 0.678 177.460 176.870 -0.147 0.000 1.095 29 L CA 1.297 55.974 54.840 -0.273 0.000 0.770 29 L CB -1.174 40.634 42.059 -0.419 0.000 0.914 29 L HN -0.212 nan 8.230 nan 0.000 0.439 30 F N 0.851 120.836 119.950 0.057 0.000 2.662 30 F HA 0.354 4.889 4.527 0.013 0.000 0.365 30 F C 0.627 176.500 175.800 0.122 0.000 1.222 30 F CA -0.393 57.662 58.000 0.091 0.000 1.315 30 F CB -1.268 37.780 39.000 0.079 0.000 1.711 30 F HN -0.097 nan 8.300 nan 0.000 0.651 31 S N 1.426 117.289 115.700 0.272 0.000 2.570 31 S HA 0.796 5.280 4.470 0.022 0.000 0.286 31 S C -0.909 173.886 174.600 0.325 0.000 1.099 31 S CA -0.685 57.632 58.200 0.194 0.000 0.913 31 S CB 1.834 65.085 63.200 0.085 0.000 1.085 31 S HN 0.273 nan 8.310 nan 0.000 0.480 32 F N 0.097 120.156 119.950 0.182 0.000 2.579 32 F HA 0.605 5.145 4.527 0.022 0.000 0.325 32 F C -0.729 175.210 175.800 0.232 0.000 1.162 32 F CA -1.109 56.997 58.000 0.176 0.000 0.946 32 F CB 0.693 39.761 39.000 0.115 0.000 1.211 32 F HN 0.221 nan 8.300 nan 0.000 0.447 33 N N 4.059 122.913 118.700 0.258 0.000 2.415 33 N HA 0.398 5.151 4.740 0.022 0.000 0.246 33 N C -0.994 174.605 175.510 0.147 0.000 1.078 33 N CA -0.084 53.054 53.050 0.147 0.000 0.942 33 N CB 1.233 39.761 38.487 0.069 0.000 1.140 33 N HN 0.659 nan 8.380 nan 0.000 0.501 34 C N 0.692 120.129 119.300 0.229 0.000 2.889 34 C HA 0.837 5.311 4.460 0.022 0.000 0.307 34 C C 0.406 175.506 174.990 0.184 0.000 1.251 34 C CA -0.886 58.264 59.018 0.219 0.000 1.593 34 C CB 1.461 29.381 27.740 0.300 0.000 2.104 34 C HN 0.723 nan 8.230 nan 0.000 0.476 35 A N 1.915 124.812 122.820 0.128 0.000 2.303 35 A HA 0.913 5.247 4.320 0.022 0.000 0.317 35 A C -0.432 177.230 177.584 0.131 0.000 1.149 35 A CA 0.067 52.197 52.037 0.155 0.000 0.822 35 A CB 0.565 19.670 19.000 0.176 0.000 1.131 35 A HN 1.223 nan 8.150 nan 0.000 0.493 36 H N -0.840 118.197 119.070 -0.055 0.000 2.917 36 H HA 0.612 5.183 4.556 0.024 0.000 0.299 36 H C -2.003 173.338 175.328 0.022 0.000 1.418 36 H CA -1.028 54.893 56.048 -0.211 0.000 1.138 36 H CB 0.629 30.244 29.762 -0.245 0.000 1.830 36 H HN 1.127 nan 8.280 nan 0.000 0.514 37 F N 0.589 120.287 119.950 -0.420 0.000 2.628 37 F HA 0.601 5.142 4.527 0.022 0.000 0.309 37 F C -1.610 174.134 175.800 -0.094 0.000 1.108 37 F CA -1.351 56.410 58.000 -0.397 0.000 0.971 37 F CB 1.058 40.000 39.000 -0.096 0.000 1.279 37 F HN 0.299 nan 8.300 nan 0.000 0.441 38 I N 3.095 123.792 120.570 0.212 0.000 2.496 38 I HA 0.552 4.735 4.170 0.022 0.000 0.285 38 I C 0.187 176.530 176.117 0.377 0.000 1.080 38 I CA -0.390 61.124 61.300 0.357 0.000 1.404 38 I CB 0.672 38.988 38.000 0.527 0.000 1.403 38 I HN 0.904 nan 8.210 nan 0.000 0.539 39 A N 7.798 130.827 122.820 0.347 0.000 2.402 39 A HA 0.795 5.128 4.320 0.022 0.000 0.291 39 A C -0.884 176.960 177.584 0.435 0.000 1.051 39 A CA -0.446 51.759 52.037 0.280 0.000 0.716 39 A CB 1.163 20.334 19.000 0.284 0.000 1.223 39 A HN 0.579 nan 8.150 nan 0.000 0.425 40 F N 0.017 120.193 119.950 0.375 0.000 2.894 40 F HA 0.659 5.199 4.527 0.022 0.000 0.332 40 F C -0.139 175.812 175.800 0.250 0.000 1.192 40 F CA -1.455 56.744 58.000 0.331 0.000 0.980 40 F CB 0.815 39.969 39.000 0.257 0.000 1.448 40 F HN 0.329 nan 8.300 nan 0.000 0.514 41 K N 0.966 121.690 120.400 0.540 0.000 2.402 41 K HA 0.356 4.690 4.320 0.022 0.000 0.279 41 K C 0.731 177.503 176.600 0.287 0.000 1.082 41 K CA 1.141 57.626 56.287 0.329 0.000 1.080 41 K CB -0.234 32.432 32.500 0.276 0.000 0.899 41 K HN 1.082 nan 8.250 nan 0.000 0.469 42 G N 3.058 111.947 108.800 0.148 0.000 2.179 42 G HA2 -0.297 3.677 3.960 0.022 0.000 0.260 42 G HA3 -0.297 3.677 3.960 0.022 0.000 0.260 42 G C -0.356 174.595 174.900 0.085 0.000 0.977 42 G CA -0.025 45.145 45.100 0.116 0.000 0.641 42 G HN 0.576 nan 8.290 nan 0.000 0.533 43 F N 0.469 120.248 119.950 -0.284 0.000 2.574 43 F HA 0.788 5.329 4.527 0.023 0.000 0.313 43 F C -0.470 175.107 175.800 -0.372 0.000 1.130 43 F CA -1.240 56.494 58.000 -0.443 0.000 0.936 43 F CB 1.644 40.122 39.000 -0.870 0.000 1.219 43 F HN 0.156 nan 8.300 nan 0.000 0.445 44 R N 5.285 125.184 120.500 -1.002 0.000 2.548 44 R HA 0.346 4.699 4.340 0.022 0.000 0.280 44 R C -1.489 174.305 176.300 -0.843 0.000 1.061 44 R CA -0.540 55.156 56.100 -0.673 0.000 0.915 44 R CB 2.089 32.236 30.300 -0.254 0.000 1.210 44 R HN 0.896 nan 8.270 nan 0.000 0.442 45 E N 2.015 121.925 120.200 -0.484 0.000 2.232 45 E HA 0.357 4.720 4.350 0.022 0.000 0.264 45 E C -0.634 175.903 176.600 -0.105 0.000 0.973 45 E CA -0.877 55.377 56.400 -0.243 0.000 0.849 45 E CB 1.462 31.177 29.700 0.026 0.000 1.198 45 E HN 0.565 nan 8.360 nan 0.000 0.407 46 T N -0.332 114.196 114.554 -0.045 0.000 2.860 46 T HA 0.188 4.552 4.350 0.022 0.000 0.299 46 T C 0.402 175.196 174.700 0.157 0.000 1.045 46 T CA -0.948 61.148 62.100 -0.006 0.000 1.071 46 T CB 0.586 69.458 68.868 0.007 0.000 0.985 46 T HN 0.428 nan 8.240 nan 0.000 0.537 47 L N 4.273 125.579 121.223 0.138 0.000 2.513 47 L HA 0.265 4.618 4.340 0.022 0.000 0.272 47 L C 0.463 177.504 176.870 0.284 0.000 1.187 47 L CA 0.799 55.792 54.840 0.255 0.000 0.895 47 L CB -0.588 41.654 42.059 0.305 0.000 1.147 47 L HN 1.001 nan 8.230 nan 0.000 0.483 48 H N 2.695 121.835 119.070 0.117 0.000 3.318 48 H HA 0.879 5.448 4.556 0.021 0.000 0.291 48 H C -0.700 174.666 175.328 0.063 0.000 1.628 48 H CA -0.622 55.451 56.048 0.041 0.000 1.202 48 H CB 1.170 30.915 29.762 -0.028 0.000 1.802 48 H HN 0.645 nan 8.280 nan 0.000 0.671 49 G N -0.930 107.822 108.800 -0.081 0.000 2.649 49 G HA2 0.506 4.479 3.960 0.022 0.000 0.290 49 G HA3 0.506 4.479 3.960 0.022 0.000 0.290 49 G C -1.944 172.716 174.900 -0.401 0.000 1.426 49 G CA -0.630 44.400 45.100 -0.117 0.000 0.794 49 G HN 0.749 nan 8.290 nan 0.000 0.483 50 H N -0.170 118.881 119.070 -0.032 0.000 3.012 50 H HA 0.313 4.884 4.556 0.025 0.000 0.367 50 H C -0.791 174.390 175.328 -0.246 0.000 1.211 50 H CA -0.794 55.099 56.048 -0.258 0.000 1.139 50 H CB 2.212 31.521 29.762 -0.754 0.000 1.838 50 H HN 0.362 nan 8.280 nan 0.000 0.550 51 N N 2.301 120.938 118.700 -0.106 0.000 2.555 51 N HA 0.087 4.841 4.740 0.022 0.000 0.244 51 N C -0.598 174.771 175.510 -0.236 0.000 1.114 51 N CA 0.001 52.987 53.050 -0.107 0.000 0.963 51 N CB 0.003 38.457 38.487 -0.056 0.000 1.276 51 N HN 0.314 nan 8.380 nan 0.000 0.510 52 Y N 1.049 121.125 120.300 -0.373 0.000 2.397 52 Y HA 0.103 4.664 4.550 0.019 0.000 0.335 52 Y C 0.969 176.574 175.900 -0.493 0.000 1.213 52 Y CA 0.062 57.787 58.100 -0.626 0.000 1.391 52 Y CB 0.751 38.322 38.460 -1.483 0.000 1.293 52 Y HN 0.364 nan 8.280 nan 0.000 0.557 53 N N 0.516 119.144 118.700 -0.121 0.000 2.260 53 N HA 0.628 5.382 4.740 0.022 0.000 0.293 53 N C -2.085 173.490 175.510 0.108 0.000 1.058 53 N CA -0.534 52.524 53.050 0.014 0.000 0.824 53 N CB 1.508 40.007 38.487 0.019 0.000 1.551 53 N HN 0.262 nan 8.380 nan 0.000 0.475 54 V N 1.948 121.985 119.914 0.205 0.000 2.448 54 V HA 0.592 4.726 4.120 0.022 0.000 0.295 54 V C -0.384 175.811 176.094 0.168 0.000 1.025 54 V CA -0.682 61.733 62.300 0.193 0.000 0.859 54 V CB 1.294 33.247 31.823 0.217 0.000 0.988 54 V HN 0.795 nan 8.190 nan 0.000 0.431 55 S N 5.061 120.825 115.700 0.106 0.000 2.503 55 S HA 0.858 5.341 4.470 0.022 0.000 0.301 55 S C -1.081 173.531 174.600 0.020 0.000 1.087 55 S CA -0.744 57.505 58.200 0.081 0.000 1.042 55 S CB 2.073 65.334 63.200 0.101 0.000 1.043 55 S HN 0.600 nan 8.310 nan 0.000 0.489 56 L N 2.111 123.324 121.223 -0.017 0.000 2.341 56 L HA 0.655 5.009 4.340 0.022 0.000 0.278 56 L C -0.483 176.408 176.870 0.035 0.000 1.005 56 L CA -0.464 54.363 54.840 -0.022 0.000 0.818 56 L CB 1.524 43.530 42.059 -0.088 0.000 1.259 56 L HN 0.865 nan 8.230 nan 0.000 0.418 57 R N 4.492 125.021 120.500 0.049 0.000 2.534 57 R HA 0.793 5.146 4.340 0.022 0.000 0.301 57 R C -1.629 174.734 176.300 0.105 0.000 0.961 57 R CA -0.781 55.378 56.100 0.098 0.000 0.871 57 R CB 1.741 32.123 30.300 0.137 0.000 1.170 57 R HN 0.513 nan 8.270 nan 0.000 0.446 58 L N 2.306 123.602 121.223 0.120 0.000 2.388 58 L HA 0.574 4.928 4.340 0.022 0.000 0.264 58 L C -0.436 176.517 176.870 0.138 0.000 0.998 58 L CA -0.552 54.359 54.840 0.119 0.000 0.817 58 L CB 2.177 44.259 42.059 0.039 0.000 1.338 58 L HN 0.417 nan 8.230 nan 0.000 0.414 59 R N 0.707 121.311 120.500 0.173 0.000 2.599 59 R HA 0.894 5.247 4.340 0.022 0.000 0.295 59 R C -0.469 175.858 176.300 0.045 0.000 0.963 59 R CA -0.769 55.381 56.100 0.083 0.000 0.883 59 R CB 2.224 32.542 30.300 0.031 0.000 1.171 59 R HN 0.840 nan 8.270 nan 0.000 0.450 60 G N 1.185 109.987 108.800 0.003 0.000 2.488 60 G HA2 0.160 4.134 3.960 0.022 0.000 0.301 60 G HA3 0.160 4.134 3.960 0.022 0.000 0.301 60 G C -1.619 173.267 174.900 -0.023 0.000 1.339 60 G CA -0.823 44.269 45.100 -0.014 0.000 0.803 60 G HN 0.413 nan 8.290 nan 0.000 0.482 61 N N -0.137 118.545 118.700 -0.029 0.000 2.509 61 N HA 0.377 5.130 4.740 0.022 0.000 0.287 61 N C 0.023 175.516 175.510 -0.028 0.000 1.121 61 N CA -0.348 52.685 53.050 -0.027 0.000 0.977 61 N CB 1.875 40.345 38.487 -0.028 0.000 1.167 61 N HN 0.387 nan 8.380 nan 0.000 0.476 62 I N 2.404 122.962 120.570 -0.020 0.000 2.587 62 I HA -0.072 4.111 4.170 0.022 0.000 0.284 62 I C 1.102 177.205 176.117 -0.022 0.000 1.134 62 I CA -0.028 61.264 61.300 -0.013 0.000 1.410 62 I CB 0.221 38.219 38.000 -0.003 0.000 1.392 62 I HN 0.143 nan 8.210 nan 0.000 0.545 63 Q N 4.483 124.268 119.800 -0.026 0.000 2.316 63 Q HA 0.173 4.526 4.340 0.022 0.000 0.215 63 Q C 1.395 177.365 176.000 -0.050 0.000 1.020 63 Q CA -0.002 55.777 55.803 -0.040 0.000 0.970 63 Q CB 0.543 29.254 28.738 -0.045 0.000 1.187 63 Q HN 0.824 nan 8.270 nan 0.000 0.546 64 G N 0.586 109.354 108.800 -0.053 0.000 2.535 64 G HA2 -0.216 3.758 3.960 0.022 0.000 0.218 64 G HA3 -0.216 3.758 3.960 0.022 0.000 0.218 64 G C 0.517 175.365 174.900 -0.086 0.000 1.122 64 G CA 0.982 46.047 45.100 -0.058 0.000 0.769 64 G HN 0.654 nan 8.290 nan 0.000 0.549 65 D N -1.464 118.864 120.400 -0.119 0.000 2.339 65 D HA 0.232 4.886 4.640 0.022 0.000 0.217 65 D C 1.712 177.813 176.300 -0.333 0.000 1.050 65 D CA 0.586 54.460 54.000 -0.210 0.000 0.856 65 D CB -0.314 40.352 40.800 -0.222 0.000 0.922 65 D HN 0.387 nan 8.370 nan 0.000 0.518 66 G N -0.767 107.914 108.800 -0.199 0.000 2.213 66 G HA2 -0.258 3.716 3.960 0.022 0.000 0.236 66 G HA3 -0.258 3.716 3.960 0.022 0.000 0.236 66 G C -0.308 174.597 174.900 0.009 0.000 0.991 66 G CA 0.066 45.083 45.100 -0.139 0.000 0.629 66 G HN 0.271 nan 8.290 nan 0.000 0.517 67 Y N -0.184 120.080 120.300 -0.060 0.000 2.387 67 Y HA 0.637 5.203 4.550 0.025 0.000 0.330 67 Y C 1.569 177.400 175.900 -0.115 0.000 1.133 67 Y CA -0.964 57.073 58.100 -0.105 0.000 1.152 67 Y CB 1.516 39.907 38.460 -0.116 0.000 1.215 67 Y HN -0.075 nan 8.280 nan 0.000 0.466 68 V N 2.186 122.111 119.914 0.019 0.000 2.283 68 V HA -0.049 4.085 4.120 0.022 0.000 0.243 68 V C 0.467 176.516 176.094 -0.075 0.000 1.039 68 V CA 1.450 63.720 62.300 -0.050 0.000 1.016 68 V CB -0.100 31.673 31.823 -0.084 0.000 0.650 68 V HN 0.694 nan 8.190 nan 0.000 0.449 69 I N -0.918 119.573 120.570 -0.132 0.000 2.787 69 I HA 0.308 4.492 4.170 0.022 0.000 0.294 69 I C -1.501 174.452 176.117 -0.273 0.000 1.365 69 I CA -0.717 60.505 61.300 -0.129 0.000 1.029 69 I CB 2.077 40.002 38.000 -0.126 0.000 1.313 69 I HN 0.002 nan 8.210 nan 0.000 0.431 70 D N 5.470 125.782 120.400 -0.146 0.000 2.450 70 D HA 0.050 4.703 4.640 0.022 0.000 0.247 70 D C 0.878 177.044 176.300 -0.223 0.000 1.162 70 D CA 0.646 54.464 54.000 -0.305 0.000 0.879 70 D CB 0.657 41.461 40.800 0.007 0.000 1.163 70 D HN 0.438 nan 8.370 nan 0.000 0.472 71 F N 1.537 121.345 119.950 -0.236 0.000 2.161 71 F HA -0.279 4.260 4.527 0.019 0.000 0.300 71 F C 2.751 178.533 175.800 -0.031 0.000 1.089 71 F CA 1.198 59.133 58.000 -0.108 0.000 1.282 71 F CB -0.012 38.923 39.000 -0.107 0.000 1.010 71 F HN 0.433 nan 8.300 nan 0.000 0.485 72 S N 0.592 116.385 115.700 0.154 0.000 2.383 72 S HA -0.215 4.268 4.470 0.022 0.000 0.229 72 S C 1.820 176.480 174.600 0.100 0.000 1.030 72 S CA 1.401 59.673 58.200 0.121 0.000 1.002 72 S CB -1.068 62.187 63.200 0.092 0.000 0.829 72 S HN 0.433 nan 8.310 nan 0.000 0.467 73 I N 1.564 122.184 120.570 0.083 0.000 2.202 73 I HA -0.129 4.055 4.170 0.022 0.000 0.242 73 I C 2.474 178.626 176.117 0.058 0.000 1.091 73 I CA 1.132 62.473 61.300 0.067 0.000 1.368 73 I CB -0.511 37.551 38.000 0.103 0.000 1.058 73 I HN 0.259 nan 8.210 nan 0.000 0.410 74 L N 0.532 121.797 121.223 0.071 0.000 2.046 74 L HA -0.212 4.141 4.340 0.022 0.000 0.208 74 L C 2.578 179.438 176.870 -0.018 0.000 1.077 74 L CA 1.532 56.391 54.840 0.032 0.000 0.747 74 L CB -0.672 41.432 42.059 0.074 0.000 0.896 74 L HN 0.186 nan 8.230 nan 0.000 0.432 75 K N -0.124 120.331 120.400 0.093 0.000 2.097 75 K HA -0.225 4.108 4.320 0.022 0.000 0.206 75 K C 2.058 178.774 176.600 0.192 0.000 1.049 75 K CA 1.378 57.791 56.287 0.211 0.000 0.933 75 K CB -0.070 32.631 32.500 0.335 0.000 0.717 75 K HN 0.343 nan 8.250 nan 0.000 0.442 76 E N 0.953 121.218 120.200 0.108 0.000 2.072 76 E HA -0.156 4.208 4.350 0.022 0.000 0.190 76 E C 1.646 178.270 176.600 0.040 0.000 0.982 76 E CA 0.981 57.429 56.400 0.080 0.000 0.803 76 E CB 0.327 30.056 29.700 0.048 0.000 0.755 76 E HN 0.059 nan 8.360 nan 0.000 0.453 77 K N 0.218 120.615 120.400 -0.005 0.000 2.116 77 K HA -0.035 4.299 4.320 0.022 0.000 0.203 77 K C 2.190 178.753 176.600 -0.062 0.000 1.052 77 K CA 0.641 56.906 56.287 -0.037 0.000 0.952 77 K CB -0.210 32.261 32.500 -0.049 0.000 0.729 77 K HN 0.116 nan 8.250 nan 0.000 0.446 78 V N 1.850 121.688 119.914 -0.127 0.000 2.427 78 V HA -0.179 3.954 4.120 0.022 0.000 0.248 78 V C 2.629 178.723 176.094 -0.001 0.000 1.051 78 V CA 1.549 63.729 62.300 -0.200 0.000 1.048 78 V CB -0.540 30.898 31.823 -0.642 0.000 0.666 78 V HN 0.324 nan 8.190 nan 0.000 0.456 79 R N 0.599 121.179 120.500 0.135 0.000 2.091 79 R HA -0.229 4.124 4.340 0.022 0.000 0.238 79 R C 2.407 178.779 176.300 0.120 0.000 1.136 79 R CA 2.143 58.382 56.100 0.232 0.000 0.959 79 R CB -0.238 30.203 30.300 0.235 0.000 0.856 79 R HN 0.488 nan 8.270 nan 0.000 0.437 80 K N -0.000 120.435 120.400 0.059 0.000 2.057 80 K HA -0.078 4.255 4.320 0.022 0.000 0.206 80 K C 1.944 178.546 176.600 0.002 0.000 1.050 80 K CA 1.404 57.706 56.287 0.025 0.000 0.935 80 K CB 0.099 32.599 32.500 -0.000 0.000 0.715 80 K HN 0.066 nan 8.250 nan 0.000 0.439 81 V N 0.732 120.631 119.914 -0.025 0.000 2.358 81 V HA -0.306 3.828 4.120 0.022 0.000 0.246 81 V C 2.450 178.501 176.094 -0.072 0.000 1.047 81 V CA 1.621 63.877 62.300 -0.073 0.000 1.035 81 V CB -0.440 31.312 31.823 -0.118 0.000 0.658 81 V HN 0.503 nan 8.190 nan 0.000 0.452 82 C N -0.164 119.145 119.300 0.015 0.000 2.429 82 C HA -0.139 4.334 4.460 0.022 0.000 0.277 82 C C 2.818 177.871 174.990 0.106 0.000 1.262 82 C CA 1.281 60.360 59.018 0.102 0.000 1.733 82 C CB -0.805 27.122 27.740 0.312 0.000 2.010 82 C HN 0.548 nan 8.230 nan 0.000 0.483 83 K N 1.169 121.628 120.400 0.099 0.000 2.097 83 K HA -0.164 4.170 4.320 0.022 0.000 0.206 83 K C 2.012 178.668 176.600 0.093 0.000 1.049 83 K CA 1.577 57.925 56.287 0.102 0.000 0.933 83 K CB -0.410 32.136 32.500 0.077 0.000 0.717 83 K HN 0.576 nan 8.250 nan 0.000 0.442 84 Q N -0.359 119.463 119.800 0.036 0.000 2.170 84 Q HA -0.078 4.276 4.340 0.022 0.000 0.203 84 Q C 1.954 177.956 176.000 0.004 0.000 0.976 84 Q CA 1.495 57.306 55.803 0.015 0.000 0.858 84 Q CB -0.039 28.683 28.738 -0.026 0.000 0.907 84 Q HN 0.297 nan 8.270 nan 0.000 0.433 85 L N -0.050 121.143 121.223 -0.050 0.000 2.202 85 L HA 0.033 4.386 4.340 0.022 0.000 0.205 85 L C 0.797 177.799 176.870 0.220 0.000 1.083 85 L CA -0.190 54.593 54.840 -0.095 0.000 0.790 85 L CB -0.192 41.497 42.059 -0.617 0.000 0.942 85 L HN 0.131 nan 8.230 nan 0.000 0.452 86 D N -0.245 120.320 120.400 0.275 0.000 2.571 86 D HA -0.127 4.526 4.640 0.022 0.000 0.231 86 D C 0.215 176.697 176.300 0.305 0.000 1.133 86 D CA 0.652 54.864 54.000 0.353 0.000 0.862 86 D CB 0.200 41.178 40.800 0.297 0.000 1.179 86 D HN 0.181 nan 8.370 nan 0.000 0.474 87 H N 0.477 119.580 119.070 0.055 0.000 2.826 87 H HA -0.195 4.374 4.556 0.022 0.000 0.306 87 H C -0.926 174.180 175.328 -0.370 0.000 1.235 87 H CA 1.290 57.262 56.048 -0.127 0.000 1.150 87 H CB -1.669 27.991 29.762 -0.169 0.000 1.409 87 H HN 0.494 nan 8.280 nan 0.000 0.420 88 H N -1.756 117.379 119.070 0.108 0.000 2.985 88 H HA 0.402 4.971 4.556 0.022 0.000 0.360 88 H C -0.675 174.683 175.328 0.050 0.000 1.221 88 H CA -0.884 55.209 56.048 0.075 0.000 1.121 88 H CB 0.954 30.750 29.762 0.055 0.000 1.854 88 H HN 0.110 nan 8.280 nan 0.000 0.551 89 F N 2.350 122.309 119.950 0.016 0.000 2.438 89 F HA 0.333 4.875 4.527 0.024 0.000 0.356 89 F C -0.457 175.303 175.800 -0.067 0.000 1.099 89 F CA -0.493 57.434 58.000 -0.123 0.000 1.185 89 F CB 0.174 38.917 39.000 -0.428 0.000 1.115 89 F HN 0.354 nan 8.300 nan 0.000 0.526 90 I N 7.949 128.052 120.570 -0.779 0.000 2.406 90 I HA 0.056 4.239 4.170 0.022 0.000 0.293 90 I C -0.697 174.817 176.117 -1.006 0.000 1.101 90 I CA -0.303 60.585 61.300 -0.687 0.000 1.334 90 I CB 0.513 38.226 38.000 -0.477 0.000 1.421 90 I HN 0.436 nan 8.210 nan 0.000 0.513 91 L N 10.872 131.750 121.223 -0.576 0.000 2.262 91 L HA 0.551 4.905 4.340 0.022 0.000 0.288 91 L C -2.481 174.168 176.870 -0.368 0.000 1.035 91 L CA -2.112 52.509 54.840 -0.366 0.000 0.820 91 L CB 0.754 42.747 42.059 -0.110 0.000 1.204 91 L HN 0.226 nan 8.230 nan 0.000 0.424 92 P HA 0.242 nan 4.420 nan 0.000 0.281 92 P C 0.510 177.618 177.300 -0.319 0.000 1.286 92 P CA -0.077 62.835 63.100 -0.314 0.000 0.772 92 P CB 0.779 32.330 31.700 -0.250 0.000 0.862 93 M N 2.262 121.602 119.600 -0.433 0.000 2.175 93 M HA -0.113 4.380 4.480 0.022 0.000 0.264 93 M C 0.596 176.636 176.300 -0.433 0.000 1.063 93 M CA 2.011 56.989 55.300 -0.536 0.000 1.119 93 M CB -0.389 31.707 32.600 -0.840 0.000 1.377 93 M HN 0.370 nan 8.290 nan 0.000 0.415 94 Y N -0.733 119.482 120.300 -0.142 0.000 2.625 94 Y HA 0.257 4.820 4.550 0.021 0.000 0.285 94 Y C 0.948 176.764 175.900 -0.139 0.000 1.168 94 Y CA -0.858 57.172 58.100 -0.117 0.000 1.250 94 Y CB 0.217 38.617 38.460 -0.100 0.000 1.130 94 Y HN -0.004 nan 8.280 nan 0.000 0.526 95 S N 1.719 117.384 115.700 -0.059 0.000 2.533 95 S HA -0.058 4.425 4.470 0.022 0.000 0.282 95 S C 1.040 175.626 174.600 -0.023 0.000 1.304 95 S CA -0.451 57.687 58.200 -0.103 0.000 1.063 95 S CB 0.337 63.472 63.200 -0.109 0.000 0.881 95 S HN 0.570 nan 8.310 nan 0.000 0.493 96 D N 3.358 123.753 120.400 -0.009 0.000 2.340 96 D HA -0.047 4.606 4.640 0.022 0.000 0.220 96 D C 1.296 177.636 176.300 0.066 0.000 1.039 96 D CA 0.611 54.636 54.000 0.040 0.000 0.866 96 D CB -0.248 40.586 40.800 0.056 0.000 0.913 96 D HN 0.405 nan 8.370 nan 0.000 0.523 97 V N -2.860 117.099 119.914 0.075 0.000 3.432 97 V HA 0.377 4.510 4.120 0.022 0.000 0.298 97 V C 0.335 176.486 176.094 0.095 0.000 1.464 97 V CA -0.498 61.862 62.300 0.100 0.000 1.046 97 V CB -0.286 31.624 31.823 0.145 0.000 0.887 97 V HN -0.050 nan 8.190 nan 0.000 0.441 98 L N 2.068 123.334 121.223 0.071 0.000 2.322 98 L HA 0.582 4.936 4.340 0.022 0.000 0.281 98 L C -0.358 176.545 176.870 0.055 0.000 1.014 98 L CA -0.332 54.555 54.840 0.079 0.000 0.815 98 L CB 1.700 43.796 42.059 0.062 0.000 1.247 98 L HN 0.075 nan 8.230 nan 0.000 0.421 99 N N 4.503 123.243 118.700 0.067 0.000 2.437 99 N HA 0.347 5.101 4.740 0.022 0.000 0.243 99 N C -0.934 174.607 175.510 0.053 0.000 1.041 99 N CA -0.256 52.824 53.050 0.051 0.000 0.940 99 N CB 0.677 39.194 38.487 0.050 0.000 1.133 99 N HN 0.486 nan 8.380 nan 0.000 0.506 100 I N 2.611 123.201 120.570 0.032 0.000 2.306 100 I HA 0.193 4.376 4.170 0.022 0.000 0.288 100 I C 0.513 176.673 176.117 0.073 0.000 1.036 100 I CA -0.457 60.861 61.300 0.030 0.000 1.221 100 I CB 1.131 39.093 38.000 -0.064 0.000 1.385 100 I HN 0.297 nan 8.210 nan 0.000 0.472 101 Q N 5.872 125.740 119.800 0.114 0.000 2.274 101 Q HA 0.361 4.714 4.340 0.022 0.000 0.260 101 Q C -0.841 175.274 176.000 0.193 0.000 0.974 101 Q CA -0.731 55.143 55.803 0.119 0.000 0.876 101 Q CB 1.705 30.485 28.738 0.071 0.000 1.297 101 Q HN 0.523 nan 8.270 nan 0.000 0.446 102 E N 2.469 122.764 120.200 0.158 0.000 2.044 102 E HA 0.261 4.625 4.350 0.022 0.000 0.282 102 E C -1.244 175.371 176.600 0.025 0.000 1.031 102 E CA -0.352 56.111 56.400 0.105 0.000 0.824 102 E CB 1.425 31.178 29.700 0.088 0.000 1.076 102 E HN 0.280 nan 8.360 nan 0.000 0.395 103 V N 5.606 125.515 119.914 -0.008 0.000 2.350 103 V HA 0.119 4.253 4.120 0.022 0.000 0.285 103 V C 0.541 176.605 176.094 -0.050 0.000 1.014 103 V CA -0.758 61.530 62.300 -0.021 0.000 0.831 103 V CB 0.708 32.524 31.823 -0.012 0.000 1.000 103 V HN 0.774 nan 8.190 nan 0.000 0.433 104 N N 3.802 122.475 118.700 -0.045 0.000 1.518 104 N HA -0.252 4.502 4.740 0.022 0.000 0.146 104 N C 0.493 175.952 175.510 -0.086 0.000 0.621 104 N CA 2.087 55.105 53.050 -0.052 0.000 1.108 104 N CB -0.530 37.933 38.487 -0.040 0.000 1.310 104 N HN 0.770 nan 8.380 nan 0.000 0.457 105 D N 2.058 122.404 120.400 -0.089 0.000 2.463 105 D HA 0.245 4.898 4.640 0.022 0.000 0.224 105 D C -0.411 175.788 176.300 -0.167 0.000 1.174 105 D CA 0.076 54.002 54.000 -0.122 0.000 0.829 105 D CB -0.324 40.432 40.800 -0.074 0.000 0.993 105 D HN 0.254 nan 8.370 nan 0.000 0.497 106 N N -0.354 118.242 118.700 -0.173 0.000 2.328 106 N HA 0.396 5.150 4.740 0.022 0.000 0.299 106 N C -0.997 174.383 175.510 -0.218 0.000 1.179 106 N CA -0.478 52.481 53.050 -0.152 0.000 0.793 106 N CB 1.469 39.926 38.487 -0.051 0.000 1.366 106 N HN -0.142 nan 8.380 nan 0.000 0.493 107 F N 0.636 120.616 119.950 0.049 0.000 2.405 107 F HA 0.349 4.890 4.527 0.023 0.000 0.355 107 F C 0.828 176.605 175.800 -0.038 0.000 1.121 107 F CA -0.707 57.315 58.000 0.036 0.000 1.112 107 F CB 1.204 40.267 39.000 0.105 0.000 1.126 107 F HN 0.066 nan 8.300 nan 0.000 0.481 108 K N 5.578 126.075 120.400 0.163 0.000 2.240 108 K HA 0.564 4.898 4.320 0.022 0.000 0.271 108 K C -1.137 175.501 176.600 0.063 0.000 1.018 108 K CA -0.423 55.887 56.287 0.039 0.000 0.874 108 K CB 0.776 33.287 32.500 0.018 0.000 1.098 108 K HN 0.633 nan 8.250 nan 0.000 0.458 109 I N 3.815 124.408 120.570 0.038 0.000 2.355 109 I HA 0.189 4.373 4.170 0.022 0.000 0.288 109 I C -0.465 175.744 176.117 0.154 0.000 0.999 109 I CA -0.638 60.731 61.300 0.116 0.000 1.163 109 I CB 2.025 40.126 38.000 0.168 0.000 1.316 109 I HN 0.510 nan 8.210 nan 0.000 0.454 110 T N 4.871 119.496 114.554 0.118 0.000 2.771 110 T HA 0.389 4.752 4.350 0.022 0.000 0.281 110 T C -0.068 174.705 174.700 0.122 0.000 0.982 110 T CA -0.403 61.755 62.100 0.096 0.000 0.978 110 T CB 0.899 69.795 68.868 0.047 0.000 0.930 110 T HN 0.521 nan 8.240 nan 0.000 0.447 111 C N 1.944 121.321 119.300 0.129 0.000 2.365 111 C HA 0.332 4.805 4.460 0.022 0.000 0.374 111 C C 2.171 177.202 174.990 0.069 0.000 1.318 111 C CA -0.828 58.268 59.018 0.129 0.000 2.239 111 C CB 0.620 28.449 27.740 0.149 0.000 2.144 111 C HN 0.866 nan 8.230 nan 0.000 0.581 112 E N 1.321 121.559 120.200 0.063 0.000 2.204 112 E HA -0.140 4.224 4.350 0.022 0.000 0.194 112 E C 1.114 177.725 176.600 0.018 0.000 0.989 112 E CA 1.233 57.658 56.400 0.042 0.000 0.824 112 E CB -0.372 29.357 29.700 0.048 0.000 0.756 112 E HN 0.770 nan 8.360 nan 0.000 0.477 113 D N -0.240 120.161 120.400 0.001 0.000 2.319 113 D HA -0.054 4.600 4.640 0.022 0.000 0.230 113 D C 0.193 176.476 176.300 -0.028 0.000 1.094 113 D CA -0.098 53.890 54.000 -0.020 0.000 0.856 113 D CB -0.267 40.506 40.800 -0.044 0.000 0.915 113 D HN -0.091 nan 8.370 nan 0.000 0.517 114 N N -0.331 118.360 118.700 -0.015 0.000 2.909 114 N HA -0.172 4.581 4.740 0.022 0.000 0.242 114 N C -0.560 174.917 175.510 -0.055 0.000 0.975 114 N CA 1.074 54.109 53.050 -0.025 0.000 0.921 114 N CB -1.829 36.641 38.487 -0.027 0.000 1.112 114 N HN 0.537 nan 8.380 nan 0.000 0.581 115 S N 0.372 116.029 115.700 -0.072 0.000 2.562 115 S HA 0.298 4.781 4.470 0.022 0.000 0.281 115 S C 0.134 174.638 174.600 -0.159 0.000 1.333 115 S CA -0.290 57.817 58.200 -0.155 0.000 1.052 115 S CB 2.567 65.649 63.200 -0.197 0.000 0.884 115 S HN 0.249 nan 8.310 nan 0.000 0.506 116 E N 1.838 121.865 120.200 -0.288 0.000 2.187 116 E HA 0.415 4.779 4.350 0.022 0.000 0.268 116 E C -1.757 174.571 176.600 -0.454 0.000 0.896 116 E CA -0.706 55.555 56.400 -0.231 0.000 0.766 116 E CB 0.993 30.596 29.700 -0.162 0.000 1.142 116 E HN 0.766 nan 8.360 nan 0.000 0.408 117 Y N 0.999 121.160 120.300 -0.231 0.000 2.524 117 Y HA 0.435 4.999 4.550 0.023 0.000 0.344 117 Y C 0.024 175.590 175.900 -0.556 0.000 1.012 117 Y CA -0.760 57.072 58.100 -0.446 0.000 1.068 117 Y CB 2.486 40.618 38.460 -0.547 0.000 1.249 117 Y HN 0.334 nan 8.280 nan 0.000 0.468 118 S N 2.934 118.290 115.700 -0.573 0.000 2.736 118 S HA 0.720 5.204 4.470 0.022 0.000 0.285 118 S C -1.674 172.643 174.600 -0.473 0.000 1.163 118 S CA -0.548 57.384 58.200 -0.446 0.000 1.025 118 S CB -0.044 63.043 63.200 -0.188 0.000 1.030 118 S HN 0.496 nan 8.310 nan 0.000 0.486 119 F N 3.562 123.537 119.950 0.041 0.000 2.546 119 F HA 0.558 5.099 4.527 0.024 0.000 0.320 119 F C -2.290 173.537 175.800 0.045 0.000 1.076 119 F CA -2.608 55.410 58.000 0.031 0.000 0.928 119 F CB 1.580 40.580 39.000 0.001 0.000 1.189 119 F HN 0.307 nan 8.300 nan 0.000 0.465 120 P HA 0.070 nan 4.420 nan 0.000 0.266 120 P C 0.078 177.447 177.300 0.114 0.000 1.195 120 P CA -0.060 63.102 63.100 0.103 0.000 0.768 120 P CB 0.775 32.532 31.700 0.094 0.000 0.838 121 K N 2.595 122.951 120.400 -0.073 0.000 2.103 121 K HA -0.213 4.121 4.320 0.022 0.000 0.207 121 K C 1.922 178.583 176.600 0.102 0.000 1.048 121 K CA 1.631 57.823 56.287 -0.158 0.000 0.930 121 K CB -0.181 32.028 32.500 -0.484 0.000 0.716 121 K HN 0.500 nan 8.250 nan 0.000 0.444 122 R N 0.569 121.120 120.500 0.086 0.000 2.189 122 R HA -0.071 4.282 4.340 0.022 0.000 0.223 122 R C 0.756 177.214 176.300 0.262 0.000 1.092 122 R CA 1.714 57.900 56.100 0.142 0.000 0.989 122 R CB -0.151 30.210 30.300 0.102 0.000 0.876 122 R HN 0.055 nan 8.270 nan 0.000 0.457 123 D N 0.128 120.681 120.400 0.255 0.000 2.347 123 D HA 0.060 4.713 4.640 0.022 0.000 0.213 123 D C -0.190 176.348 176.300 0.397 0.000 0.985 123 D CA 0.477 54.651 54.000 0.290 0.000 0.879 123 D CB 0.261 41.166 40.800 0.175 0.000 0.919 123 D HN 0.230 nan 8.370 nan 0.000 0.526 124 C N 0.124 119.647 119.300 0.372 0.000 2.366 124 C HA 0.629 5.103 4.460 0.022 0.000 0.345 124 C C 0.113 175.155 174.990 0.087 0.000 1.209 124 C CA -1.120 58.099 59.018 0.336 0.000 2.050 124 C CB 1.697 29.746 27.740 0.516 0.000 2.359 124 C HN 0.003 nan 8.230 nan 0.000 0.527 125 V N 4.013 123.889 119.914 -0.064 0.000 2.378 125 V HA 0.319 4.453 4.120 0.022 0.000 0.288 125 V C -0.324 175.634 176.094 -0.227 0.000 1.016 125 V CA -0.038 62.124 62.300 -0.230 0.000 0.840 125 V CB 1.267 32.881 31.823 -0.349 0.000 0.994 125 V HN 0.957 nan 8.190 nan 0.000 0.431 126 Q N 6.412 126.090 119.800 -0.204 0.000 2.323 126 Q HA 0.453 4.806 4.340 0.022 0.000 0.257 126 Q C -0.851 174.941 176.000 -0.347 0.000 1.022 126 Q CA 0.116 55.752 55.803 -0.280 0.000 0.919 126 Q CB 1.239 29.837 28.738 -0.233 0.000 1.220 126 Q HN 0.692 nan 8.270 nan 0.000 0.427 127 I N 5.483 125.783 120.570 -0.451 0.000 2.378 127 I HA 0.241 4.424 4.170 0.022 0.000 0.291 127 I C -1.922 173.882 176.117 -0.521 0.000 0.992 127 I CA -2.538 58.393 61.300 -0.616 0.000 1.154 127 I CB 1.942 39.460 38.000 -0.803 0.000 1.315 127 I HN 0.382 nan 8.210 nan 0.000 0.448 128 P HA 0.107 nan 4.420 nan 0.000 0.235 128 P C -0.753 176.530 177.300 -0.030 0.000 1.720 128 P CA 0.499 63.438 63.100 -0.267 0.000 1.003 128 P CB -0.827 30.909 31.700 0.060 0.000 1.968 129 I N -3.063 117.419 120.570 -0.145 0.000 3.074 129 I HA 0.438 4.621 4.170 0.022 0.000 0.310 129 I C 0.694 176.785 176.117 -0.042 0.000 1.153 129 I CA -1.470 59.814 61.300 -0.026 0.000 0.993 129 I CB 2.502 40.439 38.000 -0.105 0.000 1.237 129 I HN -0.316 nan 8.210 nan 0.000 0.443 130 K N 0.191 120.567 120.400 -0.039 0.000 2.166 130 K HA 0.197 4.531 4.320 0.022 0.000 0.201 130 K C -0.504 175.782 176.600 -0.524 0.000 1.052 130 K CA 0.693 56.832 56.287 -0.248 0.000 0.969 130 K CB 0.055 32.391 32.500 -0.272 0.000 0.761 130 K HN 0.635 nan 8.250 nan 0.000 0.459 131 H N -1.225 117.857 119.070 0.020 0.000 2.806 131 H HA 0.120 4.689 4.556 0.022 0.000 0.367 131 H C -0.450 174.874 175.328 -0.007 0.000 1.136 131 H CA -0.818 55.252 56.048 0.037 0.000 1.178 131 H CB 1.758 31.587 29.762 0.112 0.000 1.718 131 H HN -0.072 nan 8.280 nan 0.000 0.540 132 S N 0.747 116.505 115.700 0.098 0.000 3.033 132 S HA 0.085 4.569 4.470 0.022 0.000 0.258 132 S C 0.316 174.983 174.600 0.111 0.000 1.207 132 S CA -0.534 57.680 58.200 0.024 0.000 1.248 132 S CB -1.034 62.153 63.200 -0.021 0.000 0.932 132 S HN 0.602 nan 8.310 nan 0.000 0.472 133 S N 0.430 116.214 115.700 0.140 0.000 2.617 133 S HA 0.265 4.748 4.470 0.022 0.000 0.269 133 S C 1.227 175.871 174.600 0.072 0.000 1.292 133 S CA -0.422 57.857 58.200 0.132 0.000 1.010 133 S CB 0.604 63.870 63.200 0.110 0.000 0.944 133 S HN 0.332 nan 8.310 nan 0.000 0.536 134 T N 1.671 116.274 114.554 0.081 0.000 2.788 134 T HA -0.108 4.256 4.350 0.022 0.000 0.268 134 T C 1.449 176.186 174.700 0.062 0.000 1.044 134 T CA 1.954 64.105 62.100 0.085 0.000 1.139 134 T CB -0.523 68.386 68.868 0.069 0.000 0.867 134 T HN 0.754 nan 8.240 nan 0.000 0.454 135 E N 1.246 121.473 120.200 0.045 0.000 2.031 135 E HA -0.113 4.251 4.350 0.022 0.000 0.193 135 E C 2.360 178.981 176.600 0.035 0.000 0.994 135 E CA 1.191 57.609 56.400 0.031 0.000 0.800 135 E CB -0.138 29.570 29.700 0.012 0.000 0.752 135 E HN 0.578 nan 8.360 nan 0.000 0.447 136 E N -0.037 120.190 120.200 0.045 0.000 2.107 136 E HA -0.081 4.282 4.350 0.022 0.000 0.191 136 E C 2.117 178.744 176.600 0.044 0.000 0.982 136 E CA 0.559 56.988 56.400 0.049 0.000 0.809 136 E CB -0.036 29.706 29.700 0.071 0.000 0.756 136 E HN 0.264 nan 8.360 nan 0.000 0.459 137 I N 0.932 121.515 120.570 0.021 0.000 2.286 137 I HA -0.183 4.001 4.170 0.022 0.000 0.248 137 I C 2.525 178.692 176.117 0.082 0.000 1.115 137 I CA 1.099 62.409 61.300 0.017 0.000 1.392 137 I CB -0.496 37.473 38.000 -0.051 0.000 1.065 137 I HN 0.147 nan 8.210 nan 0.000 0.418 138 G N 1.205 110.047 108.800 0.071 0.000 2.446 138 G HA2 -0.213 3.760 3.960 0.022 0.000 0.217 138 G HA3 -0.213 3.760 3.960 0.022 0.000 0.217 138 G C 1.706 176.624 174.900 0.029 0.000 1.168 138 G CA 0.588 45.723 45.100 0.058 0.000 0.771 138 G HN 0.264 nan 8.290 nan 0.000 0.551 139 L N -0.948 120.293 121.223 0.030 0.000 2.042 139 L HA -0.110 4.243 4.340 0.022 0.000 0.210 139 L C 2.607 179.490 176.870 0.022 0.000 1.076 139 L CA 1.476 56.322 54.840 0.011 0.000 0.749 139 L CB -0.510 41.559 42.059 0.017 0.000 0.893 139 L HN 0.341 nan 8.230 nan 0.000 0.432 140 Y N 0.735 120.997 120.300 -0.062 0.000 2.145 140 Y HA -0.256 4.307 4.550 0.021 0.000 0.286 140 Y C 2.356 178.199 175.900 -0.095 0.000 1.145 140 Y CA 1.549 59.600 58.100 -0.081 0.000 1.148 140 Y CB -0.207 38.189 38.460 -0.108 0.000 0.981 140 Y HN 0.012 nan 8.280 nan 0.000 0.507 141 I N -0.603 119.871 120.570 -0.161 0.000 2.252 141 I HA -0.270 3.913 4.170 0.022 0.000 0.245 141 I C 2.321 178.309 176.117 -0.214 0.000 1.102 141 I CA 1.167 62.324 61.300 -0.240 0.000 1.385 141 I CB -0.471 37.482 38.000 -0.077 0.000 1.064 141 I HN 0.315 nan 8.210 nan 0.000 0.414 142 L N 1.274 122.415 121.223 -0.137 0.000 2.012 142 L HA -0.243 4.110 4.340 0.022 0.000 0.210 142 L C 2.132 178.912 176.870 -0.150 0.000 1.073 142 L CA 2.000 56.766 54.840 -0.124 0.000 0.748 142 L CB -0.884 41.118 42.059 -0.096 0.000 0.891 142 L HN 0.220 nan 8.230 nan 0.000 0.431 143 N N -0.647 117.950 118.700 -0.171 0.000 2.120 143 N HA -0.167 4.587 4.740 0.022 0.000 0.188 143 N C 1.810 177.189 175.510 -0.218 0.000 1.024 143 N CA 1.236 54.184 53.050 -0.169 0.000 0.852 143 N CB -0.320 38.082 38.487 -0.143 0.000 1.003 143 N HN 0.485 nan 8.380 nan 0.000 0.424 144 Q N 0.439 120.030 119.800 -0.349 0.000 2.123 144 Q HA 0.059 4.412 4.340 0.022 0.000 0.199 144 Q C 2.330 178.201 176.000 -0.216 0.000 0.966 144 Q CA 0.505 56.101 55.803 -0.346 0.000 0.845 144 Q CB -0.278 28.129 28.738 -0.553 0.000 0.907 144 Q HN 0.415 nan 8.270 nan 0.000 0.439 145 L N 0.133 121.241 121.223 -0.192 0.000 2.093 145 L HA -0.146 4.207 4.340 0.022 0.000 0.208 145 L C 2.319 179.133 176.870 -0.094 0.000 1.085 145 L CA 0.747 55.508 54.840 -0.133 0.000 0.755 145 L CB -0.283 41.702 42.059 -0.124 0.000 0.904 145 L HN 0.170 nan 8.230 nan 0.000 0.435 146 I N -0.468 120.046 120.570 -0.094 0.000 2.286 146 I HA -0.277 3.907 4.170 0.022 0.000 0.248 146 I C 2.302 178.391 176.117 -0.047 0.000 1.115 146 I CA 1.314 62.578 61.300 -0.061 0.000 1.392 146 I CB -0.217 37.744 38.000 -0.065 0.000 1.065 146 I HN 0.280 nan 8.210 nan 0.000 0.418 147 E N 0.214 120.372 120.200 -0.070 0.000 2.152 147 E HA -0.229 4.135 4.350 0.022 0.000 0.192 147 E C 1.935 178.501 176.600 -0.058 0.000 0.983 147 E CA 0.799 57.164 56.400 -0.059 0.000 0.818 147 E CB 0.056 29.712 29.700 -0.074 0.000 0.758 147 E HN 0.336 nan 8.360 nan 0.000 0.467 148 E N 0.946 121.103 120.200 -0.072 0.000 2.072 148 E HA -0.078 4.286 4.350 0.022 0.000 0.190 148 E C 1.774 178.339 176.600 -0.059 0.000 0.982 148 E CA 0.772 57.130 56.400 -0.070 0.000 0.803 148 E CB 0.058 29.709 29.700 -0.081 0.000 0.755 148 E HN 0.202 nan 8.360 nan 0.000 0.453 149 I N -0.004 120.547 120.570 -0.032 0.000 2.617 149 I HA -0.036 4.147 4.170 0.022 0.000 0.256 149 I C -0.099 176.051 176.117 0.055 0.000 1.167 149 I CA 0.506 61.815 61.300 0.015 0.000 1.469 149 I CB -0.127 37.917 38.000 0.074 0.000 1.098 149 I HN 0.119 nan 8.210 nan 0.000 0.436 150 D N -0.223 120.199 120.400 0.037 0.000 7.225 150 D HA -0.142 4.511 4.640 0.022 0.000 0.244 150 D C 0.465 176.829 176.300 0.107 0.000 2.037 150 D CA 0.029 54.063 54.000 0.057 0.000 1.877 150 D CB -0.072 40.753 40.800 0.041 0.000 0.736 150 D HN -0.034 nan 8.370 nan 0.000 0.444 151 L N 5.837 127.092 121.223 0.053 0.000 1.989 151 L HA 0.000 4.354 4.340 0.022 0.000 0.211 151 L C -0.695 176.205 176.870 0.050 0.000 1.071 151 L CA 2.552 57.414 54.840 0.038 0.000 0.749 151 L CB -1.824 40.241 42.059 0.010 0.000 0.890 151 L HN 0.564 nan 8.230 nan 0.000 0.431 152 P HA -0.205 nan 4.420 nan 0.000 0.223 152 P C 1.733 179.086 177.300 0.089 0.000 1.151 152 P CA 1.108 64.242 63.100 0.056 0.000 0.787 152 P CB -0.351 31.381 31.700 0.054 0.000 0.788 153 F N 0.910 120.851 119.950 -0.015 0.000 2.206 153 F HA -0.041 4.499 4.527 0.021 0.000 0.298 153 F C 2.091 177.883 175.800 -0.014 0.000 1.090 153 F CA 1.046 59.038 58.000 -0.013 0.000 1.323 153 F CB -0.829 38.162 39.000 -0.015 0.000 1.028 153 F HN -0.297 nan 8.300 nan 0.000 0.492 154 L N 0.122 121.306 121.223 -0.066 0.000 2.093 154 L HA -0.180 4.174 4.340 0.022 0.000 0.208 154 L C 2.402 179.181 176.870 -0.151 0.000 1.085 154 L CA 1.298 56.051 54.840 -0.146 0.000 0.755 154 L CB -0.591 41.449 42.059 -0.030 0.000 0.904 154 L HN 0.000 nan 8.230 nan 0.000 0.435 155 K N -0.472 119.874 120.400 -0.091 0.000 2.217 155 K HA -0.109 4.224 4.320 0.022 0.000 0.202 155 K C 2.091 178.634 176.600 -0.095 0.000 1.051 155 K CA 1.726 57.971 56.287 -0.070 0.000 0.952 155 K CB -0.157 32.324 32.500 -0.033 0.000 0.736 155 K HN 0.471 nan 8.250 nan 0.000 0.453 156 T N -0.778 113.695 114.554 -0.136 0.000 2.951 156 T HA -0.013 4.351 4.350 0.022 0.000 0.268 156 T C 1.609 176.197 174.700 -0.186 0.000 1.073 156 T CA 0.517 62.533 62.100 -0.140 0.000 1.134 156 T CB 0.055 68.847 68.868 -0.127 0.000 0.884 156 T HN -0.015 nan 8.240 nan 0.000 0.479 157 R N 1.624 121.962 120.500 -0.269 0.000 2.334 157 R HA 0.231 4.584 4.340 0.022 0.000 0.220 157 R C 1.529 177.745 176.300 -0.141 0.000 0.917 157 R CA 0.729 56.687 56.100 -0.236 0.000 1.073 157 R CB -0.604 29.489 30.300 -0.344 0.000 1.056 157 R HN 0.790 nan 8.270 nan 0.000 0.506 158 S N -1.874 113.759 115.700 -0.111 0.000 3.490 158 S HA -0.142 4.341 4.470 0.022 0.000 0.301 158 S C 0.253 174.822 174.600 -0.051 0.000 1.233 158 S CA 0.670 58.829 58.200 -0.067 0.000 0.914 158 S CB -2.526 60.642 63.200 -0.053 0.000 1.047 158 S HN 0.026 nan 8.310 nan 0.000 0.602 159 V N 3.119 122.995 119.914 -0.064 0.000 2.521 159 V HA 0.391 4.525 4.120 0.022 0.000 0.286 159 V C 1.378 177.472 176.094 -0.001 0.000 1.034 159 V CA 0.321 62.603 62.300 -0.031 0.000 1.045 159 V CB 0.724 32.519 31.823 -0.047 0.000 0.974 159 V HN 0.810 nan 8.190 nan 0.000 0.480 160 N N 3.167 121.891 118.700 0.040 0.000 2.159 160 N HA 0.081 4.834 4.740 0.022 0.000 0.217 160 N C -0.635 174.963 175.510 0.148 0.000 1.223 160 N CA -0.196 52.892 53.050 0.064 0.000 0.896 160 N CB 0.448 38.964 38.487 0.049 0.000 1.064 160 N HN 0.597 nan 8.380 nan 0.000 0.518 161 Y N 0.773 121.066 120.300 -0.011 0.000 2.399 161 Y HA 0.563 5.120 4.550 0.012 0.000 0.327 161 Y C -1.701 174.202 175.900 0.006 0.000 1.111 161 Y CA -0.913 57.188 58.100 0.002 0.000 1.047 161 Y CB 1.378 39.828 38.460 -0.016 0.000 1.259 161 Y HN -0.163 nan 8.280 nan 0.000 0.434 162 M N 5.252 124.590 119.600 -0.436 0.000 2.393 162 M HA 0.407 4.900 4.480 0.022 0.000 0.316 162 M C -1.329 174.679 176.300 -0.487 0.000 1.087 162 M CA -0.495 54.610 55.300 -0.324 0.000 0.937 162 M CB 2.085 34.582 32.600 -0.172 0.000 1.668 162 M HN 0.832 nan 8.290 nan 0.000 0.438 163 E N 2.602 122.643 120.200 -0.265 0.000 2.291 163 E HA 0.549 4.912 4.350 0.022 0.000 0.276 163 E C -1.712 174.865 176.600 -0.038 0.000 0.896 163 E CA -0.602 55.710 56.400 -0.146 0.000 0.774 163 E CB 2.473 32.153 29.700 -0.032 0.000 1.227 163 E HN 0.584 nan 8.360 nan 0.000 0.413 164 V N 1.249 121.149 119.914 -0.022 0.000 2.513 164 V HA 0.722 4.855 4.120 0.022 0.000 0.299 164 V C -0.527 175.588 176.094 0.035 0.000 1.035 164 V CA -0.305 61.995 62.300 0.001 0.000 0.889 164 V CB 1.703 33.517 31.823 -0.016 0.000 0.988 164 V HN 0.600 nan 8.190 nan 0.000 0.440 165 T N 4.617 119.201 114.554 0.050 0.000 2.770 165 T HA 0.629 4.992 4.350 0.022 0.000 0.283 165 T C -0.408 174.339 174.700 0.078 0.000 0.988 165 T CA -0.310 61.828 62.100 0.063 0.000 0.957 165 T CB 1.347 70.253 68.868 0.062 0.000 0.930 165 T HN 0.728 nan 8.240 nan 0.000 0.443 166 V N 3.913 123.878 119.914 0.085 0.000 2.417 166 V HA 0.594 4.728 4.120 0.022 0.000 0.291 166 V C 0.210 176.353 176.094 0.082 0.000 1.024 166 V CA -0.865 61.504 62.300 0.116 0.000 0.861 166 V CB 1.764 33.686 31.823 0.164 0.000 0.985 166 V HN 1.024 nan 8.190 nan 0.000 0.436 167 S N 2.266 117.998 115.700 0.054 0.000 2.437 167 S HA 0.434 4.918 4.470 0.022 0.000 0.305 167 S C 0.492 175.029 174.600 -0.105 0.000 1.109 167 S CA -0.598 57.593 58.200 -0.014 0.000 1.099 167 S CB 1.855 65.040 63.200 -0.025 0.000 1.004 167 S HN 0.786 nan 8.310 nan 0.000 0.475 168 E N 2.233 122.311 120.200 -0.203 0.000 2.112 168 E HA -0.010 4.353 4.350 0.022 0.000 0.190 168 E C 0.474 176.783 176.600 -0.485 0.000 0.979 168 E CA 0.906 56.960 56.400 -0.577 0.000 0.814 168 E CB 0.223 29.593 29.700 -0.551 0.000 0.762 168 E HN 0.864 nan 8.360 nan 0.000 0.460 169 S N -1.747 113.817 115.700 -0.226 0.000 2.638 169 S HA 0.323 4.806 4.470 0.022 0.000 0.274 169 S C -2.521 172.041 174.600 -0.064 0.000 1.157 169 S CA -1.282 56.856 58.200 -0.103 0.000 0.826 169 S CB 1.533 64.714 63.200 -0.032 0.000 1.139 169 S HN -0.222 nan 8.310 nan 0.000 0.474 170 P HA -0.062 nan 4.420 nan 0.000 0.224 170 P C 1.202 178.493 177.300 -0.014 0.000 1.142 170 P CA 1.466 64.553 63.100 -0.021 0.000 0.778 170 P CB -0.082 31.610 31.700 -0.014 0.000 0.764 171 S N -3.038 112.652 115.700 -0.016 0.000 2.497 171 S HA 0.109 4.593 4.470 0.022 0.000 0.221 171 S C 0.823 175.417 174.600 -0.011 0.000 1.037 171 S CA -0.141 58.054 58.200 -0.008 0.000 0.920 171 S CB -0.310 62.889 63.200 -0.002 0.000 0.800 171 S HN 0.105 nan 8.310 nan 0.000 0.505 172 Q N 1.101 120.886 119.800 -0.025 0.000 2.341 172 Q HA 0.550 4.904 4.340 0.022 0.000 0.268 172 Q C -1.365 174.619 176.000 -0.027 0.000 1.013 172 Q CA -0.236 55.552 55.803 -0.026 0.000 0.798 172 Q CB 1.848 30.564 28.738 -0.037 0.000 1.253 172 Q HN 0.267 nan 8.270 nan 0.000 0.457 173 K N 1.080 121.477 120.400 -0.005 0.000 2.375 173 K HA 0.825 5.158 4.320 0.022 0.000 0.249 173 K C -1.304 175.308 176.600 0.020 0.000 0.942 173 K CA -0.763 55.529 56.287 0.009 0.000 0.806 173 K CB 2.205 34.715 32.500 0.017 0.000 1.227 173 K HN 0.564 nan 8.250 nan 0.000 0.430 174 A N 1.431 124.271 122.820 0.033 0.000 2.371 174 A HA 0.657 4.991 4.320 0.022 0.000 0.311 174 A C -0.948 176.665 177.584 0.048 0.000 1.068 174 A CA -0.602 51.457 52.037 0.038 0.000 0.744 174 A CB 1.486 20.508 19.000 0.037 0.000 1.239 174 A HN 0.535 nan 8.150 nan 0.000 0.435 175 T N 1.953 116.538 114.554 0.051 0.000 2.841 175 T HA 0.610 4.973 4.350 0.022 0.000 0.285 175 T C -0.275 174.468 174.700 0.072 0.000 0.991 175 T CA -0.372 61.768 62.100 0.066 0.000 0.966 175 T CB 1.090 70.007 68.868 0.082 0.000 0.962 175 T HN 1.420 nan 8.240 nan 0.000 0.438 176 V N 1.039 120.983 119.914 0.051 0.000 3.001 176 V HA 0.851 4.984 4.120 0.022 0.000 0.314 176 V C -0.777 175.324 176.094 0.011 0.000 1.099 176 V CA -0.992 61.310 62.300 0.004 0.000 0.989 176 V CB 2.120 33.913 31.823 -0.049 0.000 1.040 176 V HN 1.081 nan 8.190 nan 0.000 0.434 177 H N 1.715 120.735 119.070 -0.083 0.000 2.985 177 H HA 0.738 5.307 4.556 0.023 0.000 0.360 177 H C -1.533 173.681 175.328 -0.191 0.000 1.221 177 H CA -1.105 54.815 56.048 -0.213 0.000 1.121 177 H CB 2.596 32.206 29.762 -0.254 0.000 1.854 177 H HN 0.880 nan 8.280 nan 0.000 0.551 178 R N 1.567 121.971 120.500 -0.159 0.000 2.564 178 R HA 0.219 4.572 4.340 0.022 0.000 0.284 178 R C -1.380 174.891 176.300 -0.048 0.000 1.031 178 R CA -0.756 55.288 56.100 -0.093 0.000 0.904 178 R CB 1.635 31.870 30.300 -0.107 0.000 1.199 178 R HN 0.715 nan 8.270 nan 0.000 0.443 179 N N 5.711 124.461 118.700 0.084 0.000 2.411 179 N HA 0.211 4.964 4.740 0.022 0.000 0.259 179 N C 0.068 175.610 175.510 0.054 0.000 1.103 179 N CA 0.089 53.214 53.050 0.125 0.000 0.954 179 N CB 1.039 39.626 38.487 0.166 0.000 1.085 179 N HN 0.471 nan 8.380 nan 0.000 0.485 180 I N 0.000 120.595 120.570 0.042 0.000 2.984 180 I HA 0.000 4.183 4.170 0.022 0.000 0.288 180 I CA 0.000 61.310 61.300 0.017 0.000 1.566 180 I CB 0.000 37.997 38.000 -0.006 0.000 1.214 180 I HN 0.000 nan 8.210 nan 0.000 0.494