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 1y0g_1_D DATA FIRST_RESID 23 DATA SEQUENCE ADYKIDKEGQ HAFVNFRIQH LGYSWLYGTF KDFDGTFTFD EKNPAADKVN DATA SEQUENCE VTINTTSVDT NHAERDKHLR SADFLNTAKY PQATFTSTSV KKDGDELDIT DATA SEQUENCE GDLTLNGVTK PVTLEAKLIG QGDDPWGGKR AGFEAEGKIK LKDFNIKTDL DATA SEQUENCE GPASQEVDLI ISVEGVQQK 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.579 177.584 -0.008 0.000 1.274 23 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 23 A CB 0.000 18.925 19.000 -0.126 0.000 0.831 24 D N 0.821 121.130 120.400 -0.153 0.000 2.256 24 D HA 0.612 5.252 4.640 0.000 0.000 0.250 24 D C -0.942 175.136 176.300 -0.370 0.000 1.093 24 D CA 0.980 54.908 54.000 -0.119 0.000 0.882 24 D CB 0.603 41.352 40.800 -0.085 0.000 1.185 24 D HN 0.358 nan 8.370 nan 0.000 0.437 25 Y N 0.312 120.416 120.300 -0.326 0.000 2.536 25 Y HA 0.399 4.948 4.550 -0.000 0.000 0.347 25 Y C 0.314 175.986 175.900 -0.381 0.000 1.000 25 Y CA -1.047 56.772 58.100 -0.468 0.000 1.051 25 Y CB 1.761 39.606 38.460 -1.025 0.000 1.259 25 Y HN 0.017 nan 8.280 nan 0.000 0.468 26 K N 2.138 122.501 120.400 -0.063 0.000 2.307 26 K HA 0.528 4.848 4.320 0.000 0.000 0.263 26 K C -1.001 175.640 176.600 0.069 0.000 0.973 26 K CA -0.303 55.981 56.287 -0.004 0.000 0.846 26 K CB 0.725 33.222 32.500 -0.004 0.000 1.100 26 K HN 0.602 nan 8.250 nan 0.000 0.438 27 I N 2.896 123.544 120.570 0.130 0.000 2.752 27 I HA -0.101 4.069 4.170 0.000 0.000 0.289 27 I C 0.394 176.559 176.117 0.080 0.000 1.197 27 I CA 0.305 61.722 61.300 0.194 0.000 1.432 27 I CB 0.375 38.501 38.000 0.209 0.000 1.359 27 I HN 0.635 nan 8.210 nan 0.000 0.571 28 D N 6.843 127.308 120.400 0.108 0.000 2.489 28 D HA -0.033 4.607 4.640 0.000 0.000 0.237 28 D C 0.960 177.226 176.300 -0.057 0.000 1.212 28 D CA 0.390 54.430 54.000 0.066 0.000 1.058 28 D CB 0.355 41.263 40.800 0.180 0.000 1.098 28 D HN 0.436 nan 8.370 nan 0.000 0.509 29 K N 2.057 122.384 120.400 -0.122 0.000 2.186 29 K HA -0.081 4.239 4.320 0.000 0.000 0.202 29 K C 1.191 177.686 176.600 -0.175 0.000 1.052 29 K CA 0.558 56.711 56.287 -0.224 0.000 0.965 29 K CB 0.389 32.749 32.500 -0.234 0.000 0.746 29 K HN 0.125 nan 8.250 nan 0.000 0.457 30 E N -0.027 120.105 120.200 -0.114 0.000 2.038 30 E HA -0.136 4.214 4.350 0.000 0.000 0.195 30 E C 1.750 178.275 176.600 -0.124 0.000 1.000 30 E CA 1.630 57.967 56.400 -0.104 0.000 0.803 30 E CB -0.316 29.335 29.700 -0.083 0.000 0.750 30 E HN 0.461 nan 8.360 nan 0.000 0.448 31 G N -0.479 108.258 108.800 -0.106 0.000 3.042 31 G HA2 -0.084 3.876 3.960 0.000 0.000 0.212 31 G HA3 -0.084 3.876 3.960 0.000 0.000 0.212 31 G C -0.001 174.630 174.900 -0.448 0.000 1.166 31 G CA -0.054 44.945 45.100 -0.168 0.000 0.767 31 G HN 0.118 nan 8.290 nan 0.000 0.546 32 Q N 0.345 119.939 119.800 -0.342 0.000 2.443 32 Q HA -0.243 4.097 4.340 0.000 0.000 0.337 32 Q C -0.526 175.130 176.000 -0.573 0.000 1.401 32 Q CA 0.471 56.014 55.803 -0.433 0.000 0.943 32 Q CB -2.403 26.113 28.738 -0.370 0.000 1.177 32 Q HN 0.764 nan 8.270 nan 0.000 0.394 33 H N -0.647 118.335 119.070 -0.146 0.000 2.452 33 H HA 0.681 5.237 4.556 -0.000 0.000 0.240 33 H C -0.130 175.183 175.328 -0.026 0.000 1.498 33 H CA 0.373 56.416 56.048 -0.008 0.000 1.142 33 H CB 0.642 30.461 29.762 0.095 0.000 1.599 33 H HN 0.426 nan 8.280 nan 0.000 0.527 34 A N 1.069 123.734 122.820 -0.259 0.000 2.555 34 A HA 0.605 4.925 4.320 0.000 0.000 0.297 34 A C -1.795 175.638 177.584 -0.252 0.000 1.060 34 A CA -0.609 51.424 52.037 -0.007 0.000 0.710 34 A CB 1.066 20.111 19.000 0.076 0.000 1.282 34 A HN 0.229 nan 8.150 nan 0.000 0.399 35 F N 0.925 121.100 119.950 0.375 0.000 2.574 35 F HA 0.527 5.054 4.527 -0.000 0.000 0.313 35 F C -0.143 175.649 175.800 -0.013 0.000 1.130 35 F CA -0.728 57.413 58.000 0.234 0.000 0.936 35 F CB 2.675 41.738 39.000 0.105 0.000 1.219 35 F HN 0.273 nan 8.300 nan 0.000 0.445 36 V N 3.705 123.587 119.914 -0.054 0.000 2.239 36 V HA 0.306 4.426 4.120 0.000 0.000 0.267 36 V C -0.387 175.772 176.094 0.108 0.000 1.056 36 V CA -0.691 61.507 62.300 -0.170 0.000 0.830 36 V CB 0.206 31.704 31.823 -0.543 0.000 1.090 36 V HN 0.769 nan 8.190 nan 0.000 0.459 37 N N 3.682 122.442 118.700 0.099 0.000 2.478 37 N HA 0.870 5.610 4.740 0.000 0.000 0.275 37 N C -0.850 174.746 175.510 0.144 0.000 1.221 37 N CA -0.556 52.518 53.050 0.040 0.000 0.979 37 N CB 1.632 40.106 38.487 -0.021 0.000 1.202 37 N HN 0.525 nan 8.380 nan 0.000 0.564 38 F N -2.235 117.738 119.950 0.037 0.000 2.741 38 F HA 0.594 5.122 4.527 0.000 0.000 0.311 38 F C -1.635 174.138 175.800 -0.044 0.000 1.149 38 F CA -1.339 56.659 58.000 -0.003 0.000 0.930 38 F CB 1.199 40.213 39.000 0.023 0.000 1.312 38 F HN 0.466 nan 8.300 nan 0.000 0.450 39 R N 2.271 122.874 120.500 0.172 0.000 2.643 39 R HA 0.893 5.233 4.340 0.000 0.000 0.269 39 R C -2.401 174.020 176.300 0.200 0.000 1.037 39 R CA -0.967 55.092 56.100 -0.069 0.000 0.894 39 R CB 2.557 32.416 30.300 -0.735 0.000 1.238 39 R HN 1.115 nan 8.270 nan 0.000 0.459 40 I N 1.208 121.957 120.570 0.298 0.000 2.775 40 I HA 0.199 4.369 4.170 0.000 0.000 0.295 40 I C -0.924 175.315 176.117 0.204 0.000 1.287 40 I CA -0.813 60.674 61.300 0.312 0.000 1.029 40 I CB 2.766 40.864 38.000 0.165 0.000 1.282 40 I HN 0.768 nan 8.210 nan 0.000 0.426 41 Q N 5.369 125.135 119.800 -0.056 0.000 2.392 41 Q HA 0.103 4.443 4.340 0.000 0.000 0.262 41 Q C -0.638 175.295 176.000 -0.112 0.000 1.003 41 Q CA 0.135 55.754 55.803 -0.306 0.000 0.888 41 Q CB 0.494 28.874 28.738 -0.598 0.000 1.260 41 Q HN 0.461 nan 8.270 nan 0.000 0.435 42 H N 4.209 123.163 119.070 -0.193 0.000 2.623 42 H HA 0.139 4.695 4.556 0.000 0.000 0.299 42 H C 0.117 175.305 175.328 -0.233 0.000 1.052 42 H CA -0.247 55.711 56.048 -0.149 0.000 1.231 42 H CB 0.108 29.822 29.762 -0.081 0.000 1.389 42 H HN 0.769 nan 8.280 nan 0.000 0.469 43 L N 4.174 125.020 121.223 -0.629 0.000 4.429 43 L HA -0.316 4.024 4.340 0.000 0.000 0.422 43 L C 1.267 177.678 176.870 -0.765 0.000 1.149 43 L CA 0.773 55.150 54.840 -0.772 0.000 0.972 43 L CB -1.805 39.604 42.059 -1.083 0.000 2.059 43 L HN 0.973 nan 8.230 nan 0.000 0.870 44 G N -1.571 106.955 108.800 -0.455 0.000 2.166 44 G HA2 -0.359 3.601 3.960 0.000 0.000 0.260 44 G HA3 -0.359 3.601 3.960 0.000 0.000 0.260 44 G C 0.400 175.219 174.900 -0.134 0.000 0.986 44 G CA 0.833 45.741 45.100 -0.320 0.000 0.683 44 G HN 0.642 nan 8.290 nan 0.000 0.527 45 Y N 0.571 120.760 120.300 -0.185 0.000 2.479 45 Y HA 0.324 4.874 4.550 -0.000 0.000 0.283 45 Y C 1.758 177.588 175.900 -0.117 0.000 1.109 45 Y CA 0.443 58.469 58.100 -0.123 0.000 1.239 45 Y CB 0.555 38.974 38.460 -0.068 0.000 1.108 45 Y HN 0.600 nan 8.280 nan 0.000 0.548 46 S N -2.122 113.586 115.700 0.013 0.000 2.688 46 S HA 0.337 4.808 4.470 0.000 0.000 0.275 46 S C -1.650 172.864 174.600 -0.143 0.000 1.175 46 S CA -1.109 57.075 58.200 -0.026 0.000 0.818 46 S CB 0.980 64.248 63.200 0.114 0.000 1.157 46 S HN 0.216 nan 8.310 nan 0.000 0.482 47 W N 0.740 122.048 121.300 0.014 0.000 2.390 47 W HA 0.637 5.297 4.660 0.000 0.000 0.312 47 W C -0.420 176.010 176.519 -0.148 0.000 1.123 47 W CA -0.618 56.648 57.345 -0.131 0.000 1.202 47 W CB 1.326 30.630 29.460 -0.261 0.000 1.251 47 W HN 0.623 nan 8.180 nan 0.000 0.511 48 L N 5.255 126.539 121.223 0.102 0.000 2.277 48 L HA 0.428 4.768 4.340 0.000 0.000 0.284 48 L C -1.063 175.766 176.870 -0.068 0.000 1.028 48 L CA -0.689 54.174 54.840 0.039 0.000 0.835 48 L CB 0.171 42.255 42.059 0.042 0.000 1.215 48 L HN 0.379 nan 8.230 nan 0.000 0.425 49 Y N 3.152 123.433 120.300 -0.032 0.000 2.335 49 Y HA 0.713 5.264 4.550 0.001 0.000 0.323 49 Y C 0.903 176.542 175.900 -0.436 0.000 1.224 49 Y CA 0.073 58.045 58.100 -0.215 0.000 1.241 49 Y CB 1.857 40.200 38.460 -0.195 0.000 1.235 49 Y HN 0.575 nan 8.280 nan 0.000 0.492 50 G N -0.144 108.180 108.800 -0.794 0.000 2.687 50 G HA2 0.561 4.521 3.960 0.000 0.000 0.291 50 G HA3 0.561 4.521 3.960 0.000 0.000 0.291 50 G C -1.527 172.698 174.900 -1.125 0.000 1.420 50 G CA -0.741 43.660 45.100 -1.166 0.000 0.796 50 G HN 0.542 nan 8.290 nan 0.000 0.485 51 T N -1.027 113.121 114.554 -0.677 0.000 2.885 51 T HA 0.565 4.916 4.350 0.000 0.000 0.322 51 T C -1.965 172.601 174.700 -0.222 0.000 1.387 51 T CA -0.444 61.488 62.100 -0.279 0.000 1.041 51 T CB 1.075 69.895 68.868 -0.081 0.000 1.287 51 T HN 0.329 nan 8.240 nan 0.000 0.491 52 F N 3.703 123.734 119.950 0.135 0.000 2.293 52 F HA 0.431 4.958 4.527 0.000 0.000 0.370 52 F C 1.564 177.480 175.800 0.194 0.000 1.090 52 F CA -0.702 57.385 58.000 0.145 0.000 1.133 52 F CB 1.229 40.279 39.000 0.082 0.000 1.360 52 F HN 0.509 nan 8.300 nan 0.000 0.489 53 K N 0.260 120.827 120.400 0.279 0.000 2.360 53 K HA -0.138 4.182 4.320 0.000 0.000 0.201 53 K C 0.044 176.794 176.600 0.250 0.000 1.046 53 K CA 0.952 57.381 56.287 0.237 0.000 0.945 53 K CB 0.046 32.623 32.500 0.129 0.000 0.750 53 K HN 0.368 nan 8.250 nan 0.000 0.464 54 D N 0.119 120.704 120.400 0.308 0.000 2.446 54 D HA 0.203 4.843 4.640 0.000 0.000 0.251 54 D C -1.186 175.304 176.300 0.317 0.000 1.137 54 D CA -0.627 53.504 54.000 0.218 0.000 0.890 54 D CB 0.228 41.115 40.800 0.145 0.000 1.071 54 D HN -0.017 nan 8.370 nan 0.000 0.528 55 F N 0.711 120.686 119.950 0.042 0.000 2.685 55 F HA 0.760 5.287 4.527 0.000 0.000 0.315 55 F C -1.322 174.491 175.800 0.022 0.000 1.126 55 F CA -0.926 57.093 58.000 0.031 0.000 0.950 55 F CB 1.745 40.764 39.000 0.032 0.000 1.360 55 F HN -0.024 nan 8.300 nan 0.000 0.469 56 D N -1.060 119.382 120.400 0.070 0.000 2.677 56 D HA 0.737 5.377 4.640 0.000 0.000 0.298 56 D C -0.753 175.627 176.300 0.134 0.000 1.250 56 D CA 0.216 54.194 54.000 -0.036 0.000 0.888 56 D CB 2.415 43.200 40.800 -0.024 0.000 1.397 56 D HN 1.226 nan 8.370 nan 0.000 0.461 57 G N -0.843 108.022 108.800 0.109 0.000 2.313 57 G HA2 0.515 4.475 3.960 0.000 0.000 0.296 57 G HA3 0.515 4.475 3.960 0.000 0.000 0.296 57 G C -1.357 173.647 174.900 0.172 0.000 1.356 57 G CA 0.042 45.245 45.100 0.171 0.000 0.833 57 G HN 0.715 nan 8.290 nan 0.000 0.552 58 T N -2.161 112.516 114.554 0.205 0.000 2.864 58 T HA 0.887 5.237 4.350 0.000 0.000 0.299 58 T C -0.975 173.915 174.700 0.316 0.000 1.166 58 T CA -0.499 61.706 62.100 0.175 0.000 1.007 58 T CB 2.143 71.066 68.868 0.091 0.000 1.219 58 T HN 2.099 nan 8.240 nan 0.000 0.506 59 F N -1.924 118.122 119.950 0.160 0.000 2.669 59 F HA 0.638 5.165 4.527 -0.000 0.000 0.315 59 F C -1.168 174.778 175.800 0.243 0.000 1.109 59 F CA -0.984 57.102 58.000 0.144 0.000 1.028 59 F CB 0.883 39.919 39.000 0.059 0.000 1.287 59 F HN 0.621 nan 8.300 nan 0.000 0.452 60 T N 4.201 118.980 114.554 0.375 0.000 2.799 60 T HA 0.491 4.841 4.350 0.000 0.000 0.286 60 T C -1.460 173.549 174.700 0.515 0.000 0.973 60 T CA -0.210 62.101 62.100 0.352 0.000 1.035 60 T CB 0.859 69.849 68.868 0.203 0.000 0.932 60 T HN 0.614 nan 8.240 nan 0.000 0.469 61 F N 3.480 123.669 119.950 0.400 0.000 2.553 61 F HA 0.419 4.946 4.527 0.000 0.000 0.335 61 F C -1.071 174.911 175.800 0.303 0.000 1.148 61 F CA -0.898 57.312 58.000 0.349 0.000 0.963 61 F CB 1.150 40.404 39.000 0.423 0.000 1.217 61 F HN 0.362 nan 8.300 nan 0.000 0.441 62 D N 5.361 125.642 120.400 -0.199 0.000 2.454 62 D HA 0.115 4.755 4.640 0.000 0.000 0.247 62 D C 0.631 176.678 176.300 -0.423 0.000 1.129 62 D CA -0.118 53.706 54.000 -0.294 0.000 0.877 62 D CB 1.608 42.364 40.800 -0.073 0.000 1.082 62 D HN 0.828 nan 8.370 nan 0.000 0.537 63 E N 2.275 122.076 120.200 -0.665 0.000 2.204 63 E HA -0.163 4.187 4.350 0.000 0.000 0.195 63 E C 1.041 177.579 176.600 -0.102 0.000 0.990 63 E CA 0.999 57.180 56.400 -0.364 0.000 0.821 63 E CB 0.460 29.997 29.700 -0.272 0.000 0.750 63 E HN 0.226 nan 8.360 nan 0.000 0.477 64 K N -0.032 120.310 120.400 -0.097 0.000 2.166 64 K HA 0.008 4.329 4.320 0.000 0.000 0.201 64 K C 0.746 177.336 176.600 -0.016 0.000 1.052 64 K CA 0.386 56.651 56.287 -0.036 0.000 0.969 64 K CB 0.001 32.480 32.500 -0.034 0.000 0.761 64 K HN -0.057 nan 8.250 nan 0.000 0.459 65 N N 1.936 120.621 118.700 -0.025 0.000 2.976 65 N HA 0.129 4.869 4.740 0.000 0.000 0.255 65 N C -2.072 173.450 175.510 0.019 0.000 1.312 65 N CA -2.072 50.978 53.050 0.001 0.000 0.897 65 N CB 0.978 39.465 38.487 -0.001 0.000 1.184 65 N HN -0.147 nan 8.380 nan 0.000 0.497 66 P HA -0.113 nan 4.420 nan 0.000 0.221 66 P C 0.764 178.105 177.300 0.069 0.000 1.145 66 P CA 0.679 63.827 63.100 0.080 0.000 0.795 66 P CB 0.347 32.102 31.700 0.092 0.000 0.775 67 A N 0.172 123.020 122.820 0.048 0.000 2.168 67 A HA 0.201 4.521 4.320 0.000 0.000 0.215 67 A C 2.240 179.848 177.584 0.041 0.000 1.152 67 A CA 1.205 53.266 52.037 0.040 0.000 0.716 67 A CB -0.946 18.071 19.000 0.029 0.000 0.794 67 A HN 0.246 nan 8.150 nan 0.000 0.465 68 A N -0.296 122.552 122.820 0.046 0.000 2.238 68 A HA 0.217 4.537 4.320 0.000 0.000 0.210 68 A C 0.019 177.648 177.584 0.075 0.000 1.179 68 A CA -0.110 51.956 52.037 0.048 0.000 0.827 68 A CB -0.148 18.875 19.000 0.038 0.000 0.856 68 A HN 0.358 nan 8.150 nan 0.000 0.488 69 D N 1.240 121.698 120.400 0.097 0.000 2.423 69 D HA 0.352 4.992 4.640 0.000 0.000 0.238 69 D C 0.197 176.562 176.300 0.109 0.000 1.142 69 D CA 0.852 54.935 54.000 0.139 0.000 0.884 69 D CB 0.633 41.524 40.800 0.151 0.000 1.199 69 D HN 0.310 nan 8.370 nan 0.000 0.438 70 K N -0.078 120.407 120.400 0.141 0.000 2.466 70 K HA 0.792 5.112 4.320 0.000 0.000 0.260 70 K C -1.446 175.248 176.600 0.157 0.000 1.011 70 K CA -1.119 55.235 56.287 0.112 0.000 0.871 70 K CB 3.019 35.579 32.500 0.101 0.000 1.404 70 K HN 0.145 nan 8.250 nan 0.000 0.450 71 V N 1.313 121.301 119.914 0.123 0.000 2.966 71 V HA 0.422 4.542 4.120 0.000 0.000 0.288 71 V C -2.222 173.944 176.094 0.121 0.000 1.380 71 V CA -0.505 61.899 62.300 0.175 0.000 0.966 71 V CB 2.104 34.030 31.823 0.172 0.000 1.115 71 V HN 0.858 nan 8.190 nan 0.000 0.436 72 N N 3.889 122.688 118.700 0.165 0.000 2.572 72 N HA 0.637 5.377 4.740 0.000 0.000 0.287 72 N C -1.329 174.283 175.510 0.171 0.000 1.136 72 N CA 0.120 53.241 53.050 0.118 0.000 0.900 72 N CB 2.028 40.560 38.487 0.074 0.000 1.484 72 N HN 0.961 nan 8.380 nan 0.000 0.526 73 V N 0.407 120.441 119.914 0.200 0.000 2.914 73 V HA 0.834 4.954 4.120 0.000 0.000 0.314 73 V C -0.463 175.726 176.094 0.159 0.000 1.084 73 V CA -0.357 62.069 62.300 0.209 0.000 0.963 73 V CB 1.847 33.819 31.823 0.249 0.000 1.025 73 V HN 0.473 nan 8.190 nan 0.000 0.432 74 T N 5.222 119.871 114.554 0.158 0.000 2.841 74 T HA 0.743 5.093 4.350 0.000 0.000 0.283 74 T C -0.581 174.201 174.700 0.137 0.000 1.000 74 T CA -0.172 61.994 62.100 0.111 0.000 0.977 74 T CB 1.153 70.074 68.868 0.088 0.000 0.979 74 T HN 0.709 nan 8.240 nan 0.000 0.446 75 I N 2.909 123.515 120.570 0.059 0.000 2.498 75 I HA 0.377 4.547 4.170 0.000 0.000 0.290 75 I C -0.070 176.068 176.117 0.034 0.000 1.032 75 I CA -0.818 60.506 61.300 0.041 0.000 1.073 75 I CB 2.012 39.895 38.000 -0.195 0.000 1.251 75 I HN 0.539 nan 8.210 nan 0.000 0.426 76 N N 3.914 122.680 118.700 0.109 0.000 2.521 76 N HA 0.087 4.827 4.740 0.000 0.000 0.236 76 N C 1.188 176.803 175.510 0.174 0.000 1.067 76 N CA -0.206 52.915 53.050 0.118 0.000 0.939 76 N CB 0.995 39.557 38.487 0.124 0.000 1.201 76 N HN 0.717 nan 8.380 nan 0.000 0.511 77 T N -1.973 112.662 114.554 0.135 0.000 2.869 77 T HA -0.240 4.111 4.350 0.000 0.000 0.270 77 T C 1.941 176.847 174.700 0.344 0.000 1.082 77 T CA 1.485 63.744 62.100 0.264 0.000 1.123 77 T CB -0.253 68.710 68.868 0.159 0.000 0.856 77 T HN 0.395 nan 8.240 nan 0.000 0.499 78 T N 2.095 116.781 114.554 0.220 0.000 2.929 78 T HA -0.094 4.256 4.350 0.000 0.000 0.271 78 T C 1.848 176.651 174.700 0.171 0.000 1.085 78 T CA 1.497 63.700 62.100 0.173 0.000 1.125 78 T CB -0.874 68.067 68.868 0.122 0.000 0.874 78 T HN 0.718 nan 8.240 nan 0.000 0.494 79 S N 0.734 116.565 115.700 0.219 0.000 2.720 79 S HA 0.190 4.660 4.470 0.000 0.000 0.222 79 S C 0.652 175.341 174.600 0.149 0.000 0.958 79 S CA -0.353 57.960 58.200 0.188 0.000 0.943 79 S CB -0.724 62.604 63.200 0.213 0.000 0.779 79 S HN 0.351 nan 8.310 nan 0.000 0.526 80 V N 1.987 121.965 119.914 0.107 0.000 2.788 80 V HA 0.283 4.403 4.120 0.000 0.000 0.307 80 V C -0.477 175.561 176.094 -0.093 0.000 1.069 80 V CA 0.433 62.622 62.300 -0.184 0.000 1.173 80 V CB 1.048 32.775 31.823 -0.160 0.000 0.925 80 V HN 0.596 nan 8.190 nan 0.000 0.492 81 D N 2.839 123.151 120.400 -0.147 0.000 2.764 81 D HA 0.353 4.993 4.640 0.000 0.000 0.227 81 D C 0.117 176.348 176.300 -0.116 0.000 1.347 81 D CA 0.212 54.163 54.000 -0.081 0.000 0.953 81 D CB 1.870 42.641 40.800 -0.048 0.000 1.476 81 D HN 0.683 nan 8.370 nan 0.000 0.585 82 T N 0.911 115.431 114.554 -0.057 0.000 3.200 82 T HA 0.213 4.563 4.350 0.000 0.000 0.284 82 T C 0.649 175.347 174.700 -0.004 0.000 1.009 82 T CA -0.313 61.752 62.100 -0.058 0.000 0.907 82 T CB -0.421 68.434 68.868 -0.021 0.000 1.120 82 T HN 0.360 nan 8.240 nan 0.000 0.534 83 N N 2.053 120.755 118.700 0.004 0.000 2.758 83 N HA -0.234 4.506 4.740 0.000 0.000 0.248 83 N C -0.852 174.715 175.510 0.095 0.000 1.076 83 N CA 0.848 53.913 53.050 0.025 0.000 0.696 83 N CB -2.037 36.454 38.487 0.008 0.000 0.979 83 N HN 0.862 nan 8.380 nan 0.000 0.550 84 H N -1.319 117.738 119.070 -0.022 0.000 3.289 84 H HA 0.438 4.995 4.556 0.000 0.000 0.330 84 H C 0.904 176.230 175.328 -0.003 0.000 1.187 84 H CA 0.233 56.272 56.048 -0.014 0.000 1.601 84 H CB 0.608 30.358 29.762 -0.020 0.000 1.997 84 H HN 0.189 nan 8.280 nan 0.000 0.489 85 A N 3.784 126.497 122.820 -0.179 0.000 1.884 85 A HA -0.287 4.033 4.320 0.000 0.000 0.219 85 A C 2.136 179.718 177.584 -0.003 0.000 1.197 85 A CA 2.309 54.294 52.037 -0.086 0.000 0.637 85 A CB -0.446 18.481 19.000 -0.122 0.000 0.827 85 A HN 0.813 nan 8.150 nan 0.000 0.450 86 E N -0.469 119.721 120.200 -0.016 0.000 2.023 86 E HA -0.271 4.079 4.350 0.000 0.000 0.196 86 E C 2.265 178.999 176.600 0.223 0.000 1.003 86 E CA 1.753 58.230 56.400 0.129 0.000 0.809 86 E CB -0.240 29.601 29.700 0.236 0.000 0.755 86 E HN 0.575 nan 8.360 nan 0.000 0.449 87 R N 0.126 120.855 120.500 0.383 0.000 2.091 87 R HA -0.185 4.156 4.340 0.000 0.000 0.238 87 R C 1.663 178.053 176.300 0.150 0.000 1.136 87 R CA 2.118 58.347 56.100 0.214 0.000 0.959 87 R CB -0.205 30.149 30.300 0.090 0.000 0.856 87 R HN 0.278 nan 8.270 nan 0.000 0.437 88 D N 0.181 120.659 120.400 0.130 0.000 2.144 88 D HA -0.163 4.478 4.640 0.000 0.000 0.200 88 D C 1.604 177.971 176.300 0.112 0.000 0.978 88 D CA 1.031 55.083 54.000 0.086 0.000 0.833 88 D CB -0.140 40.696 40.800 0.059 0.000 0.961 88 D HN 0.316 nan 8.370 nan 0.000 0.470 89 K N 0.086 120.558 120.400 0.120 0.000 2.147 89 K HA -0.173 4.148 4.320 0.000 0.000 0.205 89 K C 1.971 178.691 176.600 0.200 0.000 1.049 89 K CA 1.094 57.453 56.287 0.120 0.000 0.936 89 K CB -0.072 32.474 32.500 0.076 0.000 0.722 89 K HN 0.295 nan 8.250 nan 0.000 0.446 90 H N -0.230 118.906 119.070 0.110 0.000 2.428 90 H HA 0.023 4.579 4.556 0.000 0.000 0.296 90 H C 2.033 177.504 175.328 0.238 0.000 1.062 90 H CA 0.807 56.959 56.048 0.175 0.000 1.350 90 H CB 0.263 30.121 29.762 0.161 0.000 1.403 90 H HN 0.139 nan 8.280 nan 0.000 0.533 91 L N 0.084 121.412 121.223 0.175 0.000 2.201 91 L HA -0.123 4.217 4.340 0.000 0.000 0.212 91 L C 2.359 179.350 176.870 0.203 0.000 1.105 91 L CA 0.922 55.794 54.840 0.054 0.000 0.775 91 L CB -0.120 41.898 42.059 -0.068 0.000 0.913 91 L HN 0.242 nan 8.230 nan 0.000 0.440 92 R N -0.209 120.409 120.500 0.196 0.000 2.193 92 R HA -0.006 4.334 4.340 0.000 0.000 0.213 92 R C 1.373 177.792 176.300 0.197 0.000 1.055 92 R CA 0.476 56.687 56.100 0.184 0.000 0.995 92 R CB -0.129 30.258 30.300 0.145 0.000 0.893 92 R HN 0.374 nan 8.270 nan 0.000 0.459 93 S N 0.306 116.152 115.700 0.243 0.000 2.587 93 S HA 0.085 4.556 4.470 0.000 0.000 0.260 93 S C 1.363 176.070 174.600 0.179 0.000 1.353 93 S CA -0.064 58.268 58.200 0.220 0.000 0.995 93 S CB 1.319 64.704 63.200 0.308 0.000 0.912 93 S HN 0.238 nan 8.310 nan 0.000 0.568 94 A N 0.621 123.512 122.820 0.118 0.000 2.125 94 A HA -0.046 4.274 4.320 0.000 0.000 0.219 94 A C 1.569 179.157 177.584 0.007 0.000 1.156 94 A CA 1.427 53.509 52.037 0.075 0.000 0.671 94 A CB -0.826 18.205 19.000 0.052 0.000 0.794 94 A HN 0.858 nan 8.150 nan 0.000 0.459 95 D N -1.809 118.563 120.400 -0.047 0.000 2.317 95 D HA 0.093 4.733 4.640 0.000 0.000 0.211 95 D C 0.753 176.636 176.300 -0.695 0.000 0.966 95 D CA 0.873 54.659 54.000 -0.357 0.000 0.876 95 D CB 0.007 40.542 40.800 -0.441 0.000 0.927 95 D HN 0.568 nan 8.370 nan 0.000 0.519 96 F N -1.131 118.827 119.950 0.014 0.000 2.000 96 F HA 0.244 4.771 4.527 0.000 0.000 0.213 96 F C 1.851 177.678 175.800 0.046 0.000 1.269 96 F CA -0.563 57.441 58.000 0.007 0.000 1.273 96 F CB 0.021 39.005 39.000 -0.026 0.000 1.915 96 F HN -0.344 nan 8.300 nan 0.000 0.151 97 L N 0.258 121.665 121.223 0.307 0.000 2.217 97 L HA -0.022 4.318 4.340 0.000 0.000 0.211 97 L C 0.375 177.376 176.870 0.219 0.000 1.107 97 L CA 0.979 55.947 54.840 0.214 0.000 0.783 97 L CB -0.635 41.550 42.059 0.210 0.000 0.919 97 L HN 0.534 nan 8.230 nan 0.000 0.442 98 N N 0.348 119.175 118.700 0.212 0.000 2.714 98 N HA -0.224 4.517 4.740 0.000 0.000 0.253 98 N C 1.092 176.712 175.510 0.184 0.000 1.024 98 N CA 0.217 53.383 53.050 0.193 0.000 0.726 98 N CB -0.119 38.505 38.487 0.230 0.000 0.908 98 N HN 0.496 nan 8.380 nan 0.000 0.542 99 T N -3.147 111.503 114.554 0.159 0.000 2.881 99 T HA -0.046 4.305 4.350 0.000 0.000 0.270 99 T C 1.848 176.590 174.700 0.070 0.000 1.068 99 T CA 1.120 63.300 62.100 0.135 0.000 1.131 99 T CB -0.142 68.809 68.868 0.139 0.000 0.871 99 T HN 0.466 nan 8.240 nan 0.000 0.479 100 A N 1.611 124.457 122.820 0.042 0.000 1.930 100 A HA 0.028 4.348 4.320 0.000 0.000 0.217 100 A C 2.390 179.929 177.584 -0.075 0.000 1.175 100 A CA 1.720 53.757 52.037 -0.001 0.000 0.627 100 A CB -0.578 18.425 19.000 0.005 0.000 0.815 100 A HN 0.589 nan 8.150 nan 0.000 0.443 101 K N -2.148 118.159 120.400 -0.156 0.000 2.128 101 K HA 0.035 4.355 4.320 0.000 0.000 0.202 101 K C -0.663 175.534 176.600 -0.671 0.000 1.050 101 K CA 0.500 56.529 56.287 -0.430 0.000 0.966 101 K CB 0.082 32.250 32.500 -0.554 0.000 0.759 101 K HN 0.496 nan 8.250 nan 0.000 0.454 102 Y N 1.028 121.354 120.300 0.043 0.000 2.805 102 Y HA 0.262 4.812 4.550 0.000 0.000 0.339 102 Y C -1.996 173.930 175.900 0.043 0.000 1.012 102 Y CA -2.140 55.984 58.100 0.040 0.000 1.262 102 Y CB 1.650 40.134 38.460 0.040 0.000 1.100 102 Y HN 0.117 nan 8.280 nan 0.000 0.559 103 P HA -0.075 nan 4.420 nan 0.000 0.237 103 P C -0.466 176.897 177.300 0.104 0.000 1.178 103 P CA 0.884 64.044 63.100 0.100 0.000 0.766 103 P CB 0.686 32.424 31.700 0.064 0.000 0.876 104 Q N -0.786 119.082 119.800 0.114 0.000 2.379 104 Q HA 0.683 5.023 4.340 0.000 0.000 0.278 104 Q C -1.202 174.819 176.000 0.036 0.000 1.068 104 Q CA -0.797 55.047 55.803 0.069 0.000 0.816 104 Q CB 2.645 31.422 28.738 0.065 0.000 1.387 104 Q HN -0.085 nan 8.270 nan 0.000 0.413 105 A N 1.079 123.876 122.820 -0.039 0.000 2.340 105 A HA 0.886 5.206 4.320 0.000 0.000 0.331 105 A C -0.753 176.803 177.584 -0.046 0.000 1.140 105 A CA -0.425 51.556 52.037 -0.094 0.000 0.801 105 A CB 1.893 20.746 19.000 -0.246 0.000 1.234 105 A HN 0.485 nan 8.150 nan 0.000 0.469 106 T N 0.836 115.382 114.554 -0.013 0.000 2.912 106 T HA 0.586 4.936 4.350 0.000 0.000 0.299 106 T C -1.934 172.829 174.700 0.105 0.000 1.052 106 T CA -0.153 61.972 62.100 0.041 0.000 0.996 106 T CB 0.632 69.520 68.868 0.033 0.000 1.070 106 T HN 0.664 nan 8.240 nan 0.000 0.465 107 F N 3.015 122.941 119.950 -0.039 0.000 2.539 107 F HA 0.616 5.143 4.527 0.000 0.000 0.328 107 F C -0.629 175.167 175.800 -0.006 0.000 1.148 107 F CA -0.312 57.666 58.000 -0.036 0.000 0.940 107 F CB 1.755 40.716 39.000 -0.064 0.000 1.194 107 F HN 0.415 nan 8.300 nan 0.000 0.438 108 T N 4.381 118.554 114.554 -0.634 0.000 2.840 108 T HA 0.364 4.714 4.350 0.000 0.000 0.287 108 T C -0.457 173.842 174.700 -0.668 0.000 0.991 108 T CA -0.742 61.078 62.100 -0.467 0.000 0.964 108 T CB 1.142 69.881 68.868 -0.215 0.000 0.954 108 T HN 0.652 nan 8.240 nan 0.000 0.438 109 S N 2.006 117.405 115.700 -0.503 0.000 2.584 109 S HA 0.292 4.763 4.470 0.000 0.000 0.270 109 S C 1.206 175.692 174.600 -0.189 0.000 1.346 109 S CA 0.090 58.089 58.200 -0.335 0.000 1.018 109 S CB 0.701 63.839 63.200 -0.104 0.000 0.899 109 S HN 0.879 nan 8.310 nan 0.000 0.542 110 T N -2.662 111.816 114.554 -0.126 0.000 2.992 110 T HA 0.358 4.708 4.350 0.000 0.000 0.255 110 T C 0.338 175.018 174.700 -0.033 0.000 0.938 110 T CA 0.190 62.246 62.100 -0.073 0.000 0.895 110 T CB 0.178 69.004 68.868 -0.071 0.000 1.221 110 T HN 0.672 nan 8.240 nan 0.000 0.512 111 S N 0.084 115.772 115.700 -0.020 0.000 2.543 111 S HA 0.694 5.164 4.470 0.000 0.000 0.271 111 S C -1.853 172.758 174.600 0.018 0.000 1.148 111 S CA -0.456 57.746 58.200 0.003 0.000 0.914 111 S CB 1.922 65.126 63.200 0.007 0.000 1.096 111 S HN 0.310 nan 8.310 nan 0.000 0.471 112 V N 4.762 124.691 119.914 0.026 0.000 2.808 112 V HA 0.720 4.840 4.120 0.000 0.000 0.308 112 V C -1.018 175.098 176.094 0.037 0.000 1.099 112 V CA -0.845 61.475 62.300 0.034 0.000 0.920 112 V CB 2.015 33.862 31.823 0.041 0.000 1.014 112 V HN 0.932 nan 8.190 nan 0.000 0.425 113 K N 2.528 122.951 120.400 0.038 0.000 2.543 113 K HA 0.587 4.907 4.320 0.000 0.000 0.255 113 K C -1.074 175.553 176.600 0.045 0.000 0.934 113 K CA -0.997 55.314 56.287 0.040 0.000 0.810 113 K CB 2.602 35.121 32.500 0.031 0.000 1.315 113 K HN 0.512 nan 8.250 nan 0.000 0.433 114 K N 2.451 122.883 120.400 0.053 0.000 2.379 114 K HA -0.013 4.307 4.320 0.000 0.000 0.284 114 K C -0.923 175.704 176.600 0.046 0.000 1.044 114 K CA 0.004 56.327 56.287 0.060 0.000 0.974 114 K CB 0.641 33.182 32.500 0.068 0.000 0.962 114 K HN 0.760 nan 8.250 nan 0.000 0.474 115 D N 4.183 124.610 120.400 0.044 0.000 2.456 115 D HA 0.201 4.841 4.640 0.000 0.000 0.287 115 D C 0.446 176.768 176.300 0.036 0.000 1.186 115 D CA 0.509 54.530 54.000 0.035 0.000 0.916 115 D CB 0.412 41.230 40.800 0.029 0.000 1.029 115 D HN 0.945 nan 8.370 nan 0.000 0.498 116 G N 3.884 112.707 108.800 0.037 0.000 2.543 116 G HA2 -0.312 3.648 3.960 0.000 0.000 0.286 116 G HA3 -0.312 3.648 3.960 0.000 0.000 0.286 116 G C 0.560 175.488 174.900 0.046 0.000 1.153 116 G CA 0.148 45.269 45.100 0.036 0.000 0.968 116 G HN 0.479 nan 8.290 nan 0.000 0.544 117 D N 2.865 123.291 120.400 0.043 0.000 2.395 117 D HA 0.392 5.032 4.640 0.000 0.000 0.226 117 D C 0.821 177.156 176.300 0.059 0.000 1.146 117 D CA 0.563 54.593 54.000 0.051 0.000 0.830 117 D CB 0.142 40.964 40.800 0.038 0.000 0.958 117 D HN 0.549 nan 8.370 nan 0.000 0.501 118 E N -0.874 119.360 120.200 0.058 0.000 2.445 118 E HA 0.533 4.883 4.350 0.000 0.000 0.273 118 E C -0.724 175.912 176.600 0.061 0.000 0.961 118 E CA -0.881 55.553 56.400 0.057 0.000 0.807 118 E CB 2.141 31.861 29.700 0.034 0.000 1.362 118 E HN -0.104 nan 8.360 nan 0.000 0.453 119 L N 1.259 122.508 121.223 0.043 0.000 2.362 119 L HA 0.434 4.774 4.340 0.000 0.000 0.275 119 L C -1.151 175.724 176.870 0.009 0.000 0.998 119 L CA -0.900 53.957 54.840 0.029 0.000 0.820 119 L CB 1.619 43.677 42.059 -0.001 0.000 1.270 119 L HN 0.361 nan 8.230 nan 0.000 0.415 120 D N 4.349 124.760 120.400 0.019 0.000 2.412 120 D HA 0.418 5.058 4.640 0.000 0.000 0.224 120 D C -0.266 176.051 176.300 0.028 0.000 1.093 120 D CA 0.029 54.041 54.000 0.020 0.000 0.850 120 D CB 1.564 42.379 40.800 0.025 0.000 1.046 120 D HN 0.243 nan 8.370 nan 0.000 0.507 121 I N 2.048 122.639 120.570 0.034 0.000 2.306 121 I HA 0.145 4.315 4.170 0.000 0.000 0.288 121 I C 0.473 176.674 176.117 0.139 0.000 1.036 121 I CA -0.289 61.056 61.300 0.075 0.000 1.221 121 I CB 1.042 39.091 38.000 0.082 0.000 1.385 121 I HN -0.024 nan 8.210 nan 0.000 0.472 122 T N 4.744 119.358 114.554 0.099 0.000 2.845 122 T HA 0.693 5.043 4.350 0.000 0.000 0.288 122 T C 0.300 175.029 174.700 0.047 0.000 0.980 122 T CA -0.508 61.651 62.100 0.099 0.000 1.071 122 T CB 1.625 70.522 68.868 0.048 0.000 0.941 122 T HN 0.874 nan 8.240 nan 0.000 0.487 123 G N 1.456 110.278 108.800 0.036 0.000 2.623 123 G HA2 0.496 4.456 3.960 0.000 0.000 0.290 123 G HA3 0.496 4.456 3.960 0.000 0.000 0.290 123 G C -1.998 172.775 174.900 -0.212 0.000 1.437 123 G CA -0.797 44.113 45.100 -0.317 0.000 0.798 123 G HN 0.487 nan 8.290 nan 0.000 0.488 124 D N 0.866 121.078 120.400 -0.312 0.000 2.295 124 D HA 0.314 4.954 4.640 0.000 0.000 0.248 124 D C -0.180 176.107 176.300 -0.022 0.000 1.154 124 D CA 0.019 53.960 54.000 -0.099 0.000 0.857 124 D CB 2.115 42.865 40.800 -0.084 0.000 1.117 124 D HN 0.224 nan 8.370 nan 0.000 0.468 125 L N 2.335 123.675 121.223 0.196 0.000 2.287 125 L HA 0.321 4.661 4.340 0.000 0.000 0.287 125 L C -0.573 176.422 176.870 0.208 0.000 1.022 125 L CA -0.294 54.684 54.840 0.230 0.000 0.814 125 L CB 1.181 43.343 42.059 0.172 0.000 1.217 125 L HN 0.203 nan 8.230 nan 0.000 0.420 126 T N 6.606 121.216 114.554 0.092 0.000 2.801 126 T HA 0.443 4.793 4.350 0.000 0.000 0.306 126 T C -0.435 174.258 174.700 -0.012 0.000 1.020 126 T CA -0.212 61.933 62.100 0.075 0.000 0.948 126 T CB 0.778 69.664 68.868 0.031 0.000 0.962 126 T HN 0.417 nan 8.240 nan 0.000 0.465 127 L N 4.057 125.284 121.223 0.008 0.000 2.431 127 L HA 0.493 4.833 4.340 0.000 0.000 0.266 127 L C -0.126 176.702 176.870 -0.070 0.000 0.978 127 L CA -0.678 54.092 54.840 -0.116 0.000 0.822 127 L CB 1.618 43.447 42.059 -0.384 0.000 1.310 127 L HN 0.707 nan 8.230 nan 0.000 0.409 128 N N 3.268 121.863 118.700 -0.174 0.000 2.725 128 N HA -0.200 4.541 4.740 0.000 0.000 0.251 128 N C 0.793 175.853 175.510 -0.750 0.000 1.031 128 N CA 1.578 54.438 53.050 -0.318 0.000 0.720 128 N CB -0.797 37.666 38.487 -0.040 0.000 0.930 128 N HN 1.140 nan 8.380 nan 0.000 0.543 129 G N -2.357 105.749 108.800 -1.157 0.000 2.257 129 G HA2 -0.271 3.689 3.960 0.000 0.000 0.267 129 G HA3 -0.271 3.689 3.960 0.000 0.000 0.267 129 G C 0.301 175.034 174.900 -0.279 0.000 0.984 129 G CA 1.028 45.599 45.100 -0.881 0.000 0.626 129 G HN 1.552 nan 8.290 nan 0.000 0.540 130 V N 0.820 120.648 119.914 -0.143 0.000 2.513 130 V HA 0.838 4.958 4.120 0.000 0.000 0.299 130 V C -0.034 176.097 176.094 0.062 0.000 1.035 130 V CA 0.334 62.603 62.300 -0.053 0.000 0.889 130 V CB 1.979 33.732 31.823 -0.116 0.000 0.988 130 V HN 0.386 nan 8.190 nan 0.000 0.440 131 T N 7.421 121.981 114.554 0.010 0.000 2.758 131 T HA 0.551 4.901 4.350 0.000 0.000 0.285 131 T C -0.489 174.217 174.700 0.010 0.000 0.981 131 T CA -0.479 61.662 62.100 0.068 0.000 0.965 131 T CB 0.673 69.557 68.868 0.026 0.000 0.927 131 T HN 0.783 nan 8.240 nan 0.000 0.448 132 K N 3.423 123.885 120.400 0.103 0.000 2.502 132 K HA 0.426 4.746 4.320 0.000 0.000 0.257 132 K C -2.924 173.771 176.600 0.158 0.000 0.938 132 K CA -2.250 54.039 56.287 0.005 0.000 0.819 132 K CB 2.798 35.112 32.500 -0.310 0.000 1.333 132 K HN 0.274 nan 8.250 nan 0.000 0.434 133 P HA 0.073 nan 4.420 nan 0.000 0.276 133 P C -0.584 176.819 177.300 0.172 0.000 1.235 133 P CA -0.360 62.808 63.100 0.113 0.000 0.772 133 P CB 0.901 32.631 31.700 0.051 0.000 0.871 134 V N 0.896 120.952 119.914 0.238 0.000 2.789 134 V HA 0.756 4.876 4.120 0.000 0.000 0.311 134 V C -0.334 175.884 176.094 0.208 0.000 1.073 134 V CA -0.707 61.721 62.300 0.213 0.000 0.921 134 V CB 1.845 33.783 31.823 0.193 0.000 1.009 134 V HN 0.626 nan 8.190 nan 0.000 0.426 135 T N 3.467 118.091 114.554 0.116 0.000 2.824 135 T HA 0.787 5.137 4.350 0.000 0.000 0.280 135 T C -0.446 174.271 174.700 0.028 0.000 0.995 135 T CA -0.627 61.529 62.100 0.093 0.000 1.009 135 T CB 1.322 70.228 68.868 0.064 0.000 0.955 135 T HN 0.764 nan 8.240 nan 0.000 0.452 136 L N 1.899 123.129 121.223 0.011 0.000 2.334 136 L HA 0.575 4.915 4.340 0.000 0.000 0.273 136 L C 0.309 177.159 176.870 -0.034 0.000 1.013 136 L CA -0.936 53.868 54.840 -0.060 0.000 0.816 136 L CB 1.989 43.958 42.059 -0.149 0.000 1.278 136 L HN 0.751 nan 8.230 nan 0.000 0.431 137 E N 1.805 121.980 120.200 -0.042 0.000 2.102 137 E HA 0.589 4.939 4.350 0.000 0.000 0.263 137 E C -1.145 175.433 176.600 -0.037 0.000 0.894 137 E CA -0.455 55.929 56.400 -0.026 0.000 0.746 137 E CB 1.481 31.172 29.700 -0.015 0.000 1.129 137 E HN 0.680 nan 8.360 nan 0.000 0.416 138 A N 4.640 127.436 122.820 -0.040 0.000 2.299 138 A HA 0.714 5.034 4.320 0.000 0.000 0.332 138 A C -0.804 176.797 177.584 0.029 0.000 1.131 138 A CA -0.669 51.346 52.037 -0.037 0.000 0.844 138 A CB 1.352 20.270 19.000 -0.137 0.000 1.251 138 A HN 0.563 nan 8.150 nan 0.000 0.486 139 K N 0.792 121.248 120.400 0.094 0.000 2.550 139 K HA 0.425 4.745 4.320 0.000 0.000 0.252 139 K C -1.784 174.880 176.600 0.105 0.000 0.943 139 K CA -0.659 55.689 56.287 0.101 0.000 0.806 139 K CB 1.545 34.063 32.500 0.031 0.000 1.289 139 K HN 0.655 nan 8.250 nan 0.000 0.435 140 L N 5.904 127.135 121.223 0.014 0.000 2.462 140 L HA 0.190 4.531 4.340 0.000 0.000 0.272 140 L C 0.423 177.113 176.870 -0.300 0.000 1.166 140 L CA 0.592 55.161 54.840 -0.451 0.000 0.880 140 L CB 0.369 42.220 42.059 -0.347 0.000 1.142 140 L HN 0.814 nan 8.230 nan 0.000 0.473 141 I N 3.720 124.064 120.570 -0.377 0.000 2.628 141 I HA 0.306 4.476 4.170 0.000 0.000 0.255 141 I C 1.106 177.112 176.117 -0.184 0.000 1.119 141 I CA 0.662 61.839 61.300 -0.206 0.000 1.448 141 I CB -0.124 37.780 38.000 -0.160 0.000 1.133 141 I HN 0.776 nan 8.210 nan 0.000 0.438 142 G N 0.555 109.205 108.800 -0.250 0.000 2.519 142 G HA2 0.534 4.494 3.960 0.000 0.000 0.292 142 G HA3 0.534 4.494 3.960 0.000 0.000 0.292 142 G C -1.852 172.952 174.900 -0.160 0.000 1.507 142 G CA -0.550 44.456 45.100 -0.158 0.000 0.806 142 G HN 0.153 nan 8.290 nan 0.000 0.523 143 Q N -0.598 119.164 119.800 -0.064 0.000 2.462 143 Q HA 0.844 5.184 4.340 0.000 0.000 0.285 143 Q C -0.159 175.859 176.000 0.031 0.000 1.035 143 Q CA -0.725 55.082 55.803 0.007 0.000 0.799 143 Q CB 2.520 31.313 28.738 0.091 0.000 1.452 143 Q HN 2.316 nan 8.270 nan 0.000 0.404 144 G N 0.754 109.590 108.800 0.059 0.000 2.356 144 G HA2 0.146 4.107 3.960 0.000 0.000 0.288 144 G HA3 0.146 4.107 3.960 0.000 0.000 0.288 144 G C -1.775 173.140 174.900 0.024 0.000 1.302 144 G CA -0.798 44.322 45.100 0.033 0.000 0.887 144 G HN 0.586 nan 8.290 nan 0.000 0.521 145 D N 0.400 120.794 120.400 -0.009 0.000 2.382 145 D HA 0.470 5.110 4.640 0.000 0.000 0.240 145 D C -0.129 176.119 176.300 -0.087 0.000 1.146 145 D CA 0.250 54.230 54.000 -0.032 0.000 0.897 145 D CB 1.074 41.846 40.800 -0.046 0.000 1.197 145 D HN 0.288 nan 8.370 nan 0.000 0.432 146 D N -0.083 120.259 120.400 -0.097 0.000 2.253 146 D HA 0.232 4.872 4.640 0.000 0.000 0.249 146 D C -1.680 174.361 176.300 -0.432 0.000 1.049 146 D CA -1.921 51.949 54.000 -0.217 0.000 0.929 146 D CB 1.365 42.171 40.800 0.011 0.000 1.176 146 D HN -0.009 nan 8.370 nan 0.000 0.437 147 P HA 0.086 nan 4.420 nan 0.000 0.241 147 P C 0.299 177.096 177.300 -0.838 0.000 1.191 147 P CA 0.500 63.032 63.100 -0.946 0.000 0.771 147 P CB 0.244 31.165 31.700 -1.299 0.000 0.929 148 W N -1.444 119.857 121.300 0.002 0.000 2.991 148 W HA 0.498 5.158 4.660 0.000 0.000 0.391 148 W C 0.761 177.281 176.519 0.003 0.000 1.054 148 W CA 0.190 57.537 57.345 0.004 0.000 1.856 148 W CB -0.566 28.898 29.460 0.007 0.000 1.132 148 W HN 0.079 nan 8.180 nan 0.000 0.601 149 G N 0.744 109.581 108.800 0.062 0.000 2.141 149 G HA2 -0.176 3.784 3.960 0.000 0.000 0.231 149 G HA3 -0.176 3.784 3.960 0.000 0.000 0.231 149 G C 0.393 175.332 174.900 0.066 0.000 0.984 149 G CA -0.122 45.011 45.100 0.055 0.000 0.660 149 G HN 0.468 nan 8.290 nan 0.000 0.525 150 G N -0.882 107.975 108.800 0.094 0.000 2.667 150 G HA2 0.707 4.667 3.960 0.000 0.000 0.310 150 G HA3 0.707 4.667 3.960 0.000 0.000 0.310 150 G C -0.700 174.240 174.900 0.068 0.000 1.259 150 G CA -0.775 44.379 45.100 0.089 0.000 1.019 150 G HN 0.299 nan 8.290 nan 0.000 0.496 151 K N -0.101 120.341 120.400 0.070 0.000 2.270 151 K HA 0.649 4.969 4.320 0.000 0.000 0.255 151 K C -0.134 176.571 176.600 0.176 0.000 0.936 151 K CA -0.365 55.977 56.287 0.093 0.000 0.809 151 K CB 2.312 34.853 32.500 0.068 0.000 1.131 151 K HN 0.435 nan 8.250 nan 0.000 0.427 152 R N 0.854 121.478 120.500 0.206 0.000 2.837 152 R HA 0.867 5.207 4.340 0.000 0.000 0.271 152 R C -1.386 175.059 176.300 0.241 0.000 0.993 152 R CA -1.349 54.913 56.100 0.270 0.000 0.931 152 R CB 2.285 32.687 30.300 0.169 0.000 1.206 152 R HN 0.642 nan 8.270 nan 0.000 0.474 153 A N 0.546 123.474 122.820 0.179 0.000 2.437 153 A HA 0.722 5.042 4.320 0.000 0.000 0.293 153 A C -0.927 176.580 177.584 -0.127 0.000 1.038 153 A CA -0.580 51.420 52.037 -0.061 0.000 0.708 153 A CB 1.956 20.875 19.000 -0.136 0.000 1.251 153 A HN 0.757 nan 8.150 nan 0.000 0.409 154 G N 0.324 108.912 108.800 -0.353 0.000 2.453 154 G HA2 0.776 4.736 3.960 0.000 0.000 0.323 154 G HA3 0.776 4.736 3.960 0.000 0.000 0.323 154 G C -1.251 173.238 174.900 -0.685 0.000 1.198 154 G CA -0.580 44.355 45.100 -0.274 0.000 0.959 154 G HN 0.473 nan 8.290 nan 0.000 0.482 155 F N -0.750 119.085 119.950 -0.191 0.000 2.626 155 F HA 0.484 5.011 4.527 0.000 0.000 0.311 155 F C 0.057 175.773 175.800 -0.141 0.000 1.088 155 F CA -0.907 56.957 58.000 -0.227 0.000 0.949 155 F CB 2.533 41.308 39.000 -0.375 0.000 1.322 155 F HN 0.647 nan 8.300 nan 0.000 0.461 156 E N 1.310 121.556 120.200 0.077 0.000 2.227 156 E HA 0.906 5.256 4.350 0.000 0.000 0.268 156 E C -1.579 175.023 176.600 0.003 0.000 0.907 156 E CA -1.170 55.245 56.400 0.025 0.000 0.786 156 E CB 2.508 32.206 29.700 -0.003 0.000 1.191 156 E HN 0.743 nan 8.360 nan 0.000 0.411 157 A N 2.398 125.201 122.820 -0.029 0.000 2.594 157 A HA 0.626 4.947 4.320 0.000 0.000 0.291 157 A C -1.220 176.324 177.584 -0.067 0.000 1.105 157 A CA -0.797 51.203 52.037 -0.062 0.000 0.694 157 A CB 1.886 20.819 19.000 -0.111 0.000 1.291 157 A HN 0.717 nan 8.150 nan 0.000 0.410 158 E N -0.822 119.336 120.200 -0.071 0.000 2.367 158 E HA 0.671 5.021 4.350 0.000 0.000 0.273 158 E C -0.368 176.187 176.600 -0.076 0.000 0.903 158 E CA -0.713 55.647 56.400 -0.066 0.000 0.764 158 E CB 2.732 32.404 29.700 -0.048 0.000 1.252 158 E HN 1.215 nan 8.360 nan 0.000 0.446 159 G N 1.099 109.857 108.800 -0.069 0.000 2.506 159 G HA2 0.470 4.430 3.960 0.000 0.000 0.292 159 G HA3 0.470 4.430 3.960 0.000 0.000 0.292 159 G C -1.653 173.222 174.900 -0.041 0.000 1.425 159 G CA -0.708 44.353 45.100 -0.065 0.000 0.788 159 G HN 0.229 nan 8.290 nan 0.000 0.490 160 K N -0.295 120.092 120.400 -0.021 0.000 2.464 160 K HA 0.619 4.939 4.320 0.000 0.000 0.253 160 K C -1.266 175.342 176.600 0.014 0.000 0.933 160 K CA -0.745 55.544 56.287 0.003 0.000 0.801 160 K CB 2.957 35.474 32.500 0.027 0.000 1.271 160 K HN 0.369 nan 8.250 nan 0.000 0.430 161 I N 2.130 122.707 120.570 0.013 0.000 2.418 161 I HA 0.238 4.408 4.170 0.000 0.000 0.287 161 I C -0.205 175.970 176.117 0.097 0.000 1.008 161 I CA -0.918 60.407 61.300 0.042 0.000 1.104 161 I CB 1.716 39.652 38.000 -0.107 0.000 1.264 161 I HN 0.231 nan 8.210 nan 0.000 0.438 162 K N 6.424 126.927 120.400 0.171 0.000 2.316 162 K HA 0.279 4.599 4.320 0.000 0.000 0.289 162 K C 0.943 177.654 176.600 0.185 0.000 1.070 162 K CA -0.145 56.222 56.287 0.133 0.000 0.928 162 K CB 1.109 33.667 32.500 0.097 0.000 1.039 162 K HN 0.643 nan 8.250 nan 0.000 0.480 163 L N 3.157 124.456 121.223 0.126 0.000 2.043 163 L HA -0.281 4.059 4.340 0.000 0.000 0.212 163 L C 1.888 178.835 176.870 0.128 0.000 1.075 163 L CA 1.532 56.452 54.840 0.134 0.000 0.752 163 L CB -0.345 41.773 42.059 0.098 0.000 0.891 163 L HN 0.489 nan 8.230 nan 0.000 0.432 164 K N 0.067 120.509 120.400 0.069 0.000 2.147 164 K HA -0.161 4.159 4.320 0.000 0.000 0.205 164 K C 1.619 178.207 176.600 -0.020 0.000 1.049 164 K CA 1.202 57.501 56.287 0.021 0.000 0.936 164 K CB -0.364 32.136 32.500 -0.001 0.000 0.722 164 K HN 0.213 nan 8.250 nan 0.000 0.446 165 D N -0.687 119.689 120.400 -0.040 0.000 2.182 165 D HA -0.142 4.498 4.640 0.000 0.000 0.201 165 D C 0.338 176.346 176.300 -0.486 0.000 0.986 165 D CA 1.080 54.928 54.000 -0.252 0.000 0.847 165 D CB -0.016 40.600 40.800 -0.306 0.000 0.942 165 D HN 0.195 nan 8.370 nan 0.000 0.467 166 F N 0.332 120.260 119.950 -0.036 0.000 2.837 166 F HA 0.244 4.772 4.527 0.001 0.000 0.298 166 F C 0.490 176.257 175.800 -0.056 0.000 1.161 166 F CA -0.523 57.445 58.000 -0.053 0.000 1.353 166 F CB -0.269 38.697 39.000 -0.056 0.000 0.951 166 F HN -0.242 nan 8.300 nan 0.000 0.508 167 N N 1.133 119.846 118.700 0.022 0.000 2.725 167 N HA -0.227 4.513 4.740 0.000 0.000 0.249 167 N C -0.332 175.191 175.510 0.023 0.000 1.103 167 N CA 0.707 53.761 53.050 0.007 0.000 0.707 167 N CB -1.332 37.149 38.487 -0.010 0.000 1.043 167 N HN 0.390 nan 8.380 nan 0.000 0.553 168 I N 0.940 121.539 120.570 0.047 0.000 2.316 168 I HA 0.093 4.264 4.170 0.000 0.000 0.286 168 I C 1.335 177.442 176.117 -0.017 0.000 1.107 168 I CA -0.580 60.737 61.300 0.027 0.000 1.219 168 I CB 0.800 38.864 38.000 0.107 0.000 1.455 168 I HN -0.224 nan 8.210 nan 0.000 0.498 169 K N 1.831 122.191 120.400 -0.067 0.000 2.057 169 K HA -0.006 4.314 4.320 0.000 0.000 0.206 169 K C 0.773 177.312 176.600 -0.101 0.000 1.050 169 K CA 0.694 56.938 56.287 -0.073 0.000 0.935 169 K CB -0.639 31.817 32.500 -0.073 0.000 0.715 169 K HN 0.373 nan 8.250 nan 0.000 0.439 170 T N 3.394 117.821 114.554 -0.211 0.000 2.656 170 T HA -0.103 4.247 4.350 0.000 0.000 0.263 170 T C 0.064 174.724 174.700 -0.066 0.000 1.017 170 T CA 0.449 62.410 62.100 -0.232 0.000 1.216 170 T CB -0.234 68.272 68.868 -0.603 0.000 0.989 170 T HN 0.120 nan 8.240 nan 0.000 0.507 171 D N 2.316 122.696 120.400 -0.033 0.000 2.345 171 D HA 0.243 4.883 4.640 0.000 0.000 0.247 171 D C 0.741 177.057 176.300 0.027 0.000 1.108 171 D CA -0.294 53.707 54.000 0.001 0.000 0.894 171 D CB 0.595 41.385 40.800 -0.017 0.000 1.203 171 D HN 0.428 nan 8.370 nan 0.000 0.430 172 L N 2.292 123.530 121.223 0.026 0.000 2.906 172 L HA 0.470 4.810 4.340 0.000 0.000 0.255 172 L C 0.800 177.633 176.870 -0.062 0.000 1.166 172 L CA -0.055 54.790 54.840 0.008 0.000 0.977 172 L CB -0.001 42.081 42.059 0.039 0.000 1.313 172 L HN 0.676 nan 8.230 nan 0.000 0.549 173 G N 0.457 109.221 108.800 -0.060 0.000 2.459 173 G HA2 -0.100 3.860 3.960 0.000 0.000 0.685 173 G HA3 -0.100 3.860 3.960 0.000 0.000 0.685 173 G C -2.571 172.285 174.900 -0.074 0.000 1.303 173 G CA -0.449 44.596 45.100 -0.091 0.000 0.907 173 G HN -0.160 nan 8.290 nan 0.000 0.632 174 P HA -0.021 nan 4.420 nan 0.000 0.218 174 P C 1.672 178.935 177.300 -0.062 0.000 1.149 174 P CA 2.106 65.171 63.100 -0.057 0.000 0.817 174 P CB 0.104 31.771 31.700 -0.054 0.000 0.785 175 A N -0.339 122.424 122.820 -0.095 0.000 2.169 175 A HA 0.102 4.422 4.320 0.000 0.000 0.212 175 A C 1.479 179.001 177.584 -0.103 0.000 1.153 175 A CA 0.598 52.568 52.037 -0.112 0.000 0.756 175 A CB -0.507 18.391 19.000 -0.169 0.000 0.813 175 A HN 0.165 nan 8.150 nan 0.000 0.471 176 S N 0.441 116.093 115.700 -0.080 0.000 2.457 176 S HA 0.181 4.651 4.470 0.000 0.000 0.237 176 S C 0.694 175.294 174.600 -0.001 0.000 1.213 176 S CA -0.479 57.695 58.200 -0.042 0.000 1.218 176 S CB 0.357 63.523 63.200 -0.055 0.000 0.922 176 S HN 0.447 nan 8.310 nan 0.000 0.488 177 Q N 1.786 121.590 119.800 0.006 0.000 2.212 177 Q HA 0.071 4.411 4.340 0.000 0.000 0.199 177 Q C 0.664 176.689 176.000 0.042 0.000 0.950 177 Q CA 0.945 56.761 55.803 0.022 0.000 0.863 177 Q CB 0.215 28.961 28.738 0.014 0.000 0.944 177 Q HN 0.798 nan 8.270 nan 0.000 0.465 178 E N -0.581 119.650 120.200 0.051 0.000 2.299 178 E HA 0.579 4.929 4.350 0.000 0.000 0.265 178 E C -1.055 175.590 176.600 0.075 0.000 0.911 178 E CA -0.833 55.605 56.400 0.062 0.000 0.789 178 E CB 2.528 32.266 29.700 0.064 0.000 1.246 178 E HN -0.163 nan 8.360 nan 0.000 0.427 179 V N 1.349 121.295 119.914 0.053 0.000 2.459 179 V HA 0.239 4.359 4.120 0.000 0.000 0.295 179 V C -1.334 174.793 176.094 0.055 0.000 1.029 179 V CA -0.647 61.688 62.300 0.059 0.000 0.874 179 V CB 1.637 33.443 31.823 -0.029 0.000 0.985 179 V HN 0.659 nan 8.190 nan 0.000 0.438 180 D N 5.902 126.349 120.400 0.078 0.000 2.351 180 D HA 0.367 5.007 4.640 0.000 0.000 0.251 180 D C -0.277 176.047 176.300 0.041 0.000 1.137 180 D CA 0.446 54.456 54.000 0.016 0.000 0.879 180 D CB 1.187 41.932 40.800 -0.091 0.000 1.181 180 D HN 0.466 nan 8.370 nan 0.000 0.448 181 L N 3.345 124.569 121.223 0.003 0.000 2.265 181 L HA 0.442 4.783 4.340 0.000 0.000 0.289 181 L C -0.031 176.827 176.870 -0.021 0.000 1.033 181 L CA -0.583 54.262 54.840 0.007 0.000 0.814 181 L CB 0.893 42.912 42.059 -0.067 0.000 1.203 181 L HN 0.197 nan 8.230 nan 0.000 0.423 182 I N 5.255 125.828 120.570 0.006 0.000 2.371 182 I HA 0.388 4.558 4.170 0.000 0.000 0.282 182 I C -0.277 175.837 176.117 -0.006 0.000 1.031 182 I CA -0.052 61.238 61.300 -0.017 0.000 1.180 182 I CB 1.047 39.037 38.000 -0.016 0.000 1.336 182 I HN 0.460 nan 8.210 nan 0.000 0.467 183 I N 4.361 124.916 120.570 -0.026 0.000 2.493 183 I HA 0.466 4.636 4.170 0.000 0.000 0.298 183 I C -0.004 176.133 176.117 0.034 0.000 0.998 183 I CA -0.456 60.837 61.300 -0.012 0.000 1.137 183 I CB 2.130 40.076 38.000 -0.089 0.000 1.310 183 I HN 0.402 nan 8.210 nan 0.000 0.445 184 S N 5.298 121.070 115.700 0.120 0.000 2.720 184 S HA 0.635 5.105 4.470 0.000 0.000 0.278 184 S C -1.114 173.628 174.600 0.238 0.000 1.172 184 S CA -0.566 57.733 58.200 0.165 0.000 1.019 184 S CB 1.062 64.379 63.200 0.195 0.000 1.049 184 S HN 0.482 nan 8.310 nan 0.000 0.483 185 V N 2.145 122.163 119.914 0.174 0.000 2.656 185 V HA 0.771 4.891 4.120 0.000 0.000 0.307 185 V C -0.608 175.620 176.094 0.223 0.000 1.051 185 V CA -0.751 61.676 62.300 0.211 0.000 0.893 185 V CB 1.710 33.640 31.823 0.178 0.000 0.999 185 V HN 0.865 nan 8.190 nan 0.000 0.426 186 E N 2.554 122.914 120.200 0.268 0.000 2.158 186 E HA 0.716 5.066 4.350 0.000 0.000 0.271 186 E C -0.083 176.732 176.600 0.359 0.000 0.911 186 E CA -0.481 56.077 56.400 0.263 0.000 0.767 186 E CB 1.814 31.640 29.700 0.210 0.000 1.120 186 E HN 1.180 nan 8.360 nan 0.000 0.405 187 G N 1.888 110.955 108.800 0.444 0.000 2.432 187 G HA2 0.469 4.429 3.960 0.000 0.000 0.331 187 G HA3 0.469 4.429 3.960 0.000 0.000 0.331 187 G C -0.969 174.162 174.900 0.384 0.000 1.170 187 G CA -0.509 44.824 45.100 0.387 0.000 0.943 187 G HN 0.399 nan 8.290 nan 0.000 0.483 188 V N 1.937 122.014 119.914 0.271 0.000 2.350 188 V HA 0.237 4.358 4.120 0.000 0.000 0.276 188 V C 0.555 176.682 176.094 0.054 0.000 1.028 188 V CA -0.621 61.794 62.300 0.192 0.000 0.860 188 V CB 1.119 33.008 31.823 0.110 0.000 0.990 188 V HN 0.849 nan 8.190 nan 0.000 0.453 189 Q N 4.096 123.851 119.800 -0.075 0.000 2.263 189 Q HA 0.038 4.378 4.340 0.000 0.000 0.289 189 Q C -0.000 175.827 176.000 -0.288 0.000 1.061 189 Q CA 0.152 55.628 55.803 -0.545 0.000 0.927 189 Q CB 0.567 29.020 28.738 -0.475 0.000 1.154 189 Q HN 0.631 nan 8.270 nan 0.000 0.378 190 Q N 2.751 122.363 119.800 -0.313 0.000 2.189 190 Q HA 0.295 4.635 4.340 0.000 0.000 0.193 190 Q C -0.352 175.564 176.000 -0.140 0.000 1.034 190 Q CA -0.312 55.390 55.803 -0.168 0.000 1.062 190 Q CB 0.656 29.313 28.738 -0.136 0.000 1.118 190 Q HN 0.754 nan 8.270 nan 0.000 0.569 191 K N 0.000 120.347 120.400 -0.089 0.000 2.780 191 K HA 0.000 4.320 4.320 0.000 0.000 0.191 191 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 191 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543