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 2x9j_1_B DATA FIRST_RESID 22 DATA SEQUENCE TIWQNYIDAL FETFPQLEIS EVWAKWDGGN VTKDGGDAKL TANIRTGEHF DATA SEQUENCE LKAREAHIVD PNSDIYNTIL YPKTGADLPC FGMDLMKFSD KKVIIVFDFQ DATA SEQUENCE HPREKYLFSV DGLPEDDGKY RFFEMGNHFS KNIFVRYCKP DEVDQYLDTF DATA SEQUENCE KLYLTKYKEM IDNNKPVGED TTVYSDFDTY MTELNPVRGY MKNKFGEGRS DATA SEQUENCE EAFVNDFLFS YK 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.649 174.700 -0.086 0.000 1.109 22 T CA 0.000 62.120 62.100 0.034 0.000 1.349 22 T CB 0.000 69.014 68.868 0.243 0.000 0.612 23 I N 0.157 120.558 120.570 -0.281 0.000 2.916 23 I HA 0.205 4.374 4.170 -0.002 0.000 0.267 23 I C 1.110 176.937 176.117 -0.483 0.000 1.263 23 I CA 0.589 61.620 61.300 -0.449 0.000 1.471 23 I CB -0.186 37.416 38.000 -0.663 0.000 1.089 23 I HN 0.624 nan 8.210 nan 0.000 0.468 24 W N 0.851 122.111 121.300 -0.066 0.000 3.290 24 W HA 0.192 4.851 4.660 -0.003 0.000 0.287 24 W C 2.295 178.753 176.519 -0.101 0.000 1.288 24 W CA -0.547 56.702 57.345 -0.159 0.000 1.725 24 W CB -0.010 29.227 29.460 -0.373 0.000 1.103 24 W HN 0.157 nan 8.180 nan 0.000 0.670 25 Q N 1.355 121.216 119.800 0.101 0.000 2.135 25 Q HA -0.200 4.139 4.340 -0.002 0.000 0.204 25 Q C 1.757 177.807 176.000 0.084 0.000 0.981 25 Q CA 1.784 57.632 55.803 0.076 0.000 0.856 25 Q CB -0.371 28.401 28.738 0.057 0.000 0.902 25 Q HN 0.181 nan 8.270 nan 0.000 0.425 26 N N -1.103 117.656 118.700 0.100 0.000 2.244 26 N HA -0.131 4.607 4.740 -0.002 0.000 0.183 26 N C 1.476 177.000 175.510 0.023 0.000 1.016 26 N CA 1.130 54.208 53.050 0.047 0.000 0.866 26 N CB -0.321 38.168 38.487 0.004 0.000 0.980 26 N HN 0.411 nan 8.380 nan 0.000 0.430 27 Y N 1.508 121.777 120.300 -0.053 0.000 2.145 27 Y HA -0.027 4.523 4.550 -0.001 0.000 0.286 27 Y C 2.384 178.236 175.900 -0.080 0.000 1.145 27 Y CA 0.743 58.735 58.100 -0.180 0.000 1.148 27 Y CB -0.280 37.898 38.460 -0.470 0.000 0.981 27 Y HN -0.042 nan 8.280 nan 0.000 0.507 28 I N -0.155 120.422 120.570 0.013 0.000 2.226 28 I HA -0.311 3.858 4.170 -0.002 0.000 0.245 28 I C 1.775 177.955 176.117 0.105 0.000 1.100 28 I CA 1.409 62.688 61.300 -0.034 0.000 1.374 28 I CB -0.371 37.566 38.000 -0.106 0.000 1.057 28 I HN 0.211 nan 8.210 nan 0.000 0.413 29 D N 1.081 121.549 120.400 0.113 0.000 2.117 29 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 29 D C 2.280 178.633 176.300 0.089 0.000 0.987 29 D CA 1.553 55.632 54.000 0.131 0.000 0.829 29 D CB -0.222 40.629 40.800 0.084 0.000 0.961 29 D HN 0.351 nan 8.370 nan 0.000 0.460 30 A N 0.850 123.705 122.820 0.059 0.000 1.908 30 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 30 A C 2.162 179.731 177.584 -0.025 0.000 1.181 30 A CA 1.151 53.202 52.037 0.023 0.000 0.627 30 A CB -0.765 18.273 19.000 0.064 0.000 0.818 30 A HN 0.258 nan 8.150 nan 0.000 0.445 31 L N -1.438 119.775 121.223 -0.018 0.000 2.012 31 L HA -0.092 4.247 4.340 -0.002 0.000 0.210 31 L C 1.907 178.614 176.870 -0.273 0.000 1.073 31 L CA 2.093 56.811 54.840 -0.203 0.000 0.748 31 L CB -0.710 41.127 42.059 -0.370 0.000 0.891 31 L HN 0.333 nan 8.230 nan 0.000 0.431 32 F N -0.609 119.425 119.950 0.140 0.000 2.743 32 F HA 0.111 4.637 4.527 -0.000 0.000 0.297 32 F C 2.379 178.214 175.800 0.059 0.000 1.131 32 F CA 0.513 58.584 58.000 0.118 0.000 1.426 32 F CB -0.549 38.513 39.000 0.104 0.000 1.116 32 F HN 0.196 nan 8.300 nan 0.000 0.583 33 E N 0.032 120.305 120.200 0.121 0.000 2.107 33 E HA -0.128 4.220 4.350 -0.002 0.000 0.191 33 E C 1.957 178.523 176.600 -0.056 0.000 0.982 33 E CA 1.580 58.003 56.400 0.039 0.000 0.809 33 E CB 0.035 29.736 29.700 0.003 0.000 0.756 33 E HN 0.202 nan 8.360 nan 0.000 0.459 34 T N -0.201 114.251 114.554 -0.170 0.000 2.857 34 T HA -0.060 4.289 4.350 -0.002 0.000 0.266 34 T C 0.049 174.391 174.700 -0.596 0.000 1.048 34 T CA 0.822 62.650 62.100 -0.453 0.000 1.139 34 T CB -0.025 68.441 68.868 -0.670 0.000 0.874 34 T HN 0.022 nan 8.240 nan 0.000 0.455 35 F N 1.525 121.521 119.950 0.077 0.000 2.449 35 F HA 0.344 4.870 4.527 -0.002 0.000 0.329 35 F C -1.894 174.022 175.800 0.193 0.000 1.245 35 F CA -2.865 55.218 58.000 0.139 0.000 1.193 35 F CB 1.395 40.450 39.000 0.091 0.000 1.425 35 F HN -0.030 nan 8.300 nan 0.000 0.544 36 P HA -0.165 nan 4.420 nan 0.000 0.229 36 P C 1.276 178.675 177.300 0.165 0.000 1.160 36 P CA 0.908 64.124 63.100 0.193 0.000 0.777 36 P CB 0.233 32.001 31.700 0.114 0.000 0.814 37 Q N 0.129 120.047 119.800 0.197 0.000 2.437 37 Q HA -0.058 4.281 4.340 -0.002 0.000 0.210 37 Q C 0.671 176.747 176.000 0.126 0.000 0.972 37 Q CA 0.641 56.534 55.803 0.150 0.000 0.903 37 Q CB -0.829 28.009 28.738 0.166 0.000 0.967 37 Q HN 0.333 nan 8.270 nan 0.000 0.486 38 L N 3.457 124.769 121.223 0.149 0.000 2.385 38 L HA 0.194 4.533 4.340 -0.002 0.000 0.285 38 L C 0.065 176.909 176.870 -0.043 0.000 1.125 38 L CA -0.007 54.875 54.840 0.070 0.000 0.890 38 L CB 0.287 42.434 42.059 0.147 0.000 1.251 38 L HN 0.089 nan 8.230 nan 0.000 0.445 39 E N 2.972 123.153 120.200 -0.032 0.000 2.202 39 E HA 0.296 4.645 4.350 -0.002 0.000 0.272 39 E C -0.398 176.166 176.600 -0.061 0.000 0.951 39 E CA -1.156 55.204 56.400 -0.067 0.000 0.813 39 E CB 2.978 32.664 29.700 -0.024 0.000 1.151 39 E HN 0.298 nan 8.360 nan 0.000 0.398 40 I N 2.189 122.713 120.570 -0.076 0.000 2.683 40 I HA -0.187 3.982 4.170 -0.002 0.000 0.286 40 I C 1.139 177.251 176.117 -0.008 0.000 1.175 40 I CA 0.857 62.133 61.300 -0.041 0.000 1.429 40 I CB 0.485 38.462 38.000 -0.040 0.000 1.371 40 I HN 0.556 nan 8.210 nan 0.000 0.569 41 S N 4.635 120.344 115.700 0.014 0.000 2.554 41 S HA 0.290 4.759 4.470 -0.002 0.000 0.227 41 S C 0.314 174.938 174.600 0.040 0.000 1.050 41 S CA -0.346 57.870 58.200 0.026 0.000 0.927 41 S CB 0.125 63.345 63.200 0.034 0.000 0.859 41 S HN 0.717 nan 8.310 nan 0.000 0.494 42 E N 0.456 120.689 120.200 0.055 0.000 2.354 42 E HA 0.430 4.779 4.350 -0.002 0.000 0.283 42 E C -1.996 174.651 176.600 0.078 0.000 0.938 42 E CA -0.657 55.786 56.400 0.071 0.000 0.777 42 E CB 2.344 32.112 29.700 0.114 0.000 1.222 42 E HN 0.058 nan 8.360 nan 0.000 0.423 43 V N 5.320 125.258 119.914 0.040 0.000 2.353 43 V HA 0.094 4.213 4.120 -0.002 0.000 0.264 43 V C 0.414 176.513 176.094 0.008 0.000 1.049 43 V CA -0.208 62.101 62.300 0.014 0.000 0.896 43 V CB 0.613 32.419 31.823 -0.028 0.000 1.025 43 V HN 0.837 nan 8.190 nan 0.000 0.475 44 W N 5.014 126.203 121.300 -0.185 0.000 2.453 44 W HA 0.390 5.049 4.660 -0.001 0.000 0.289 44 W C 0.781 177.086 176.519 -0.357 0.000 1.215 44 W CA 0.883 58.093 57.345 -0.226 0.000 1.297 44 W CB 0.374 29.678 29.460 -0.260 0.000 1.113 44 W HN 0.580 nan 8.180 nan 0.000 0.551 45 A N 0.824 123.430 122.820 -0.356 0.000 2.547 45 A HA 0.570 4.889 4.320 -0.002 0.000 0.297 45 A C -1.443 175.820 177.584 -0.535 0.000 1.056 45 A CA -0.831 50.781 52.037 -0.709 0.000 0.688 45 A CB 1.372 19.453 19.000 -1.531 0.000 1.282 45 A HN -0.114 nan 8.150 nan 0.000 0.400 46 K N 2.033 122.212 120.400 -0.369 0.000 2.572 46 K HA 0.374 4.693 4.320 -0.002 0.000 0.244 46 K C -1.815 174.803 176.600 0.030 0.000 0.965 46 K CA -0.040 56.145 56.287 -0.170 0.000 0.943 46 K CB 1.067 33.533 32.500 -0.058 0.000 1.154 46 K HN 0.662 nan 8.250 nan 0.000 0.447 47 W N 1.506 122.757 121.300 -0.081 0.000 2.761 47 W HA 0.396 5.055 4.660 -0.001 0.000 0.340 47 W C -0.137 176.464 176.519 0.136 0.000 1.072 47 W CA -0.774 56.562 57.345 -0.016 0.000 1.215 47 W CB 1.215 30.605 29.460 -0.117 0.000 1.420 47 W HN 0.345 nan 8.180 nan 0.000 0.519 48 D N 0.567 121.197 120.400 0.383 0.000 2.248 48 D HA 0.665 5.304 4.640 -0.002 0.000 0.246 48 D C 0.283 176.713 176.300 0.216 0.000 1.027 48 D CA -0.189 53.972 54.000 0.270 0.000 0.853 48 D CB 2.651 43.522 40.800 0.118 0.000 1.243 48 D HN 0.471 nan 8.370 nan 0.000 0.462 49 G N -0.755 108.046 108.800 0.001 0.000 2.753 49 G HA2 0.643 4.602 3.960 -0.002 0.000 0.303 49 G HA3 0.643 4.602 3.960 -0.002 0.000 0.303 49 G C 0.066 174.751 174.900 -0.357 0.000 1.242 49 G CA 0.139 45.024 45.100 -0.360 0.000 0.810 49 G HN 0.778 nan 8.290 nan 0.000 0.515 50 G N -0.352 108.174 108.800 -0.458 0.000 2.553 50 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.242 50 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.242 50 G C -0.275 174.518 174.900 -0.179 0.000 1.277 50 G CA 0.015 44.938 45.100 -0.295 0.000 0.910 50 G HN 1.058 nan 8.290 nan 0.000 0.576 51 N N -0.029 118.599 118.700 -0.120 0.000 2.520 51 N HA 0.364 5.103 4.740 -0.002 0.000 0.273 51 N C 0.143 175.613 175.510 -0.067 0.000 1.155 51 N CA -0.078 52.922 53.050 -0.083 0.000 0.967 51 N CB 1.654 40.106 38.487 -0.059 0.000 1.092 51 N HN 0.534 nan 8.380 nan 0.000 0.457 52 V N 1.920 121.799 119.914 -0.058 0.000 2.432 52 V HA 0.279 4.398 4.120 -0.002 0.000 0.275 52 V C 0.950 177.024 176.094 -0.032 0.000 1.043 52 V CA -0.342 61.931 62.300 -0.045 0.000 0.925 52 V CB 0.924 32.720 31.823 -0.044 0.000 0.985 52 V HN 0.839 nan 8.190 nan 0.000 0.466 53 T N 1.396 115.936 114.554 -0.025 0.000 2.804 53 T HA 0.359 4.708 4.350 -0.002 0.000 0.272 53 T C 1.017 175.708 174.700 -0.014 0.000 0.986 53 T CA -0.636 61.453 62.100 -0.018 0.000 0.999 53 T CB 1.307 70.167 68.868 -0.014 0.000 1.307 53 T HN 0.407 nan 8.240 nan 0.000 0.586 54 K N 0.050 120.444 120.400 -0.011 0.000 2.209 54 K HA -0.104 4.215 4.320 -0.002 0.000 0.204 54 K C -0.112 176.484 176.600 -0.007 0.000 1.048 54 K CA 1.366 57.648 56.287 -0.009 0.000 0.940 54 K CB -0.366 32.130 32.500 -0.007 0.000 0.729 54 K HN 0.505 nan 8.250 nan 0.000 0.451 55 D N 0.438 120.834 120.400 -0.006 0.000 2.894 55 D HA 0.194 4.833 4.640 -0.002 0.000 0.248 55 D C 0.598 176.896 176.300 -0.002 0.000 1.291 55 D CA 0.475 54.473 54.000 -0.003 0.000 0.840 55 D CB 0.285 41.085 40.800 -0.001 0.000 1.044 55 D HN 0.400 nan 8.370 nan 0.000 0.484 56 G N 0.290 109.086 108.800 -0.006 0.000 2.569 56 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.259 56 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.259 56 G C 0.537 175.430 174.900 -0.013 0.000 1.263 56 G CA -0.482 44.614 45.100 -0.007 0.000 0.928 56 G HN 0.551 nan 8.290 nan 0.000 0.572 57 G N -0.439 108.355 108.800 -0.010 0.000 2.432 57 G HA2 0.485 4.444 3.960 -0.002 0.000 0.257 57 G HA3 0.485 4.444 3.960 -0.002 0.000 0.257 57 G C 0.740 175.631 174.900 -0.016 0.000 1.238 57 G CA 1.050 46.133 45.100 -0.029 0.000 0.838 57 G HN 1.202 nan 8.290 nan 0.000 0.547 58 D N 0.011 120.391 120.400 -0.033 0.000 2.340 58 D HA 0.216 4.855 4.640 -0.002 0.000 0.220 58 D C 1.011 177.312 176.300 0.002 0.000 1.039 58 D CA 0.245 54.238 54.000 -0.012 0.000 0.866 58 D CB 0.272 41.064 40.800 -0.014 0.000 0.913 58 D HN 0.437 nan 8.370 nan 0.000 0.523 59 A N 0.407 123.214 122.820 -0.022 0.000 2.304 59 A HA 0.598 4.917 4.320 -0.002 0.000 0.323 59 A C -0.224 177.462 177.584 0.170 0.000 1.195 59 A CA -0.772 51.285 52.037 0.033 0.000 0.826 59 A CB 1.128 20.053 19.000 -0.126 0.000 1.184 59 A HN -0.035 nan 8.150 nan 0.000 0.496 60 K N 1.999 122.536 120.400 0.229 0.000 2.397 60 K HA 0.527 4.846 4.320 -0.002 0.000 0.253 60 K C -1.640 175.089 176.600 0.215 0.000 0.932 60 K CA -0.650 55.773 56.287 0.227 0.000 0.795 60 K CB 2.353 34.911 32.500 0.097 0.000 1.159 60 K HN 0.573 nan 8.250 nan 0.000 0.424 61 L N 1.025 122.328 121.223 0.134 0.000 2.322 61 L HA 0.504 4.843 4.340 -0.002 0.000 0.281 61 L C -0.886 175.882 176.870 -0.170 0.000 1.014 61 L CA 0.220 54.987 54.840 -0.122 0.000 0.815 61 L CB 2.030 43.768 42.059 -0.536 0.000 1.247 61 L HN 0.533 nan 8.230 nan 0.000 0.421 62 T N 4.828 119.308 114.554 -0.123 0.000 2.809 62 T HA 0.818 5.167 4.350 -0.002 0.000 0.284 62 T C -0.670 173.946 174.700 -0.140 0.000 0.992 62 T CA -0.288 61.741 62.100 -0.118 0.000 0.957 62 T CB 1.340 70.204 68.868 -0.007 0.000 0.942 62 T HN 0.830 nan 8.240 nan 0.000 0.439 63 A N 4.691 127.340 122.820 -0.284 0.000 2.332 63 A HA 0.745 5.064 4.320 -0.002 0.000 0.300 63 A C -0.207 177.222 177.584 -0.257 0.000 1.153 63 A CA -0.936 50.821 52.037 -0.466 0.000 0.764 63 A CB 0.647 18.997 19.000 -1.083 0.000 1.174 63 A HN 0.848 nan 8.150 nan 0.000 0.467 64 N N 2.082 120.820 118.700 0.064 0.000 2.405 64 N HA 0.671 5.410 4.740 -0.002 0.000 0.285 64 N C -1.410 174.272 175.510 0.286 0.000 1.262 64 N CA -0.615 52.532 53.050 0.161 0.000 0.773 64 N CB 1.855 40.391 38.487 0.081 0.000 1.490 64 N HN 0.394 nan 8.380 nan 0.000 0.486 65 I N 0.439 121.129 120.570 0.199 0.000 2.474 65 I HA 0.426 4.595 4.170 -0.002 0.000 0.294 65 I C -0.013 176.138 176.117 0.056 0.000 1.005 65 I CA -0.722 60.648 61.300 0.116 0.000 1.113 65 I CB 1.870 39.931 38.000 0.102 0.000 1.289 65 I HN 0.322 nan 8.210 nan 0.000 0.436 66 R N 2.973 123.489 120.500 0.028 0.000 2.803 66 R HA 0.764 5.103 4.340 -0.002 0.000 0.276 66 R C -0.787 175.525 176.300 0.021 0.000 0.978 66 R CA -0.732 55.372 56.100 0.007 0.000 0.939 66 R CB 2.563 32.851 30.300 -0.020 0.000 1.179 66 R HN 0.746 nan 8.270 nan 0.000 0.472 67 T N -1.848 112.725 114.554 0.030 0.000 2.865 67 T HA 0.891 5.240 4.350 -0.002 0.000 0.294 67 T C -0.112 174.634 174.700 0.076 0.000 1.119 67 T CA -0.736 61.403 62.100 0.065 0.000 1.007 67 T CB 2.483 71.388 68.868 0.063 0.000 1.225 67 T HN 0.810 nan 8.240 nan 0.000 0.515 68 G N -0.218 108.655 108.800 0.122 0.000 2.321 68 G HA2 0.383 4.342 3.960 -0.002 0.000 0.298 68 G HA3 0.383 4.342 3.960 -0.002 0.000 0.298 68 G C -1.410 173.584 174.900 0.157 0.000 1.385 68 G CA -0.925 44.250 45.100 0.124 0.000 0.856 68 G HN 0.997 nan 8.290 nan 0.000 0.584 69 E N 0.176 120.407 120.200 0.052 0.000 2.558 69 E HA 0.170 4.518 4.350 -0.002 0.000 0.255 69 E C 0.583 177.094 176.600 -0.148 0.000 0.968 69 E CA 0.630 56.936 56.400 -0.157 0.000 0.939 69 E CB 0.015 29.512 29.700 -0.339 0.000 0.921 69 E HN 0.706 nan 8.360 nan 0.000 0.477 70 H N 0.990 120.051 119.070 -0.015 0.000 3.636 70 H HA -0.196 4.359 4.556 -0.001 0.000 0.179 70 H C -0.928 174.123 175.328 -0.461 0.000 0.968 70 H CA 1.354 57.253 56.048 -0.248 0.000 1.220 70 H CB -2.027 27.496 29.762 -0.397 0.000 1.023 70 H HN 0.369 nan 8.280 nan 0.000 0.366 71 F N -0.052 119.950 119.950 0.087 0.000 2.508 71 F HA 0.348 4.874 4.527 -0.003 0.000 0.325 71 F C 1.637 177.478 175.800 0.069 0.000 1.090 71 F CA -0.745 57.294 58.000 0.065 0.000 0.945 71 F CB 1.252 40.274 39.000 0.036 0.000 1.156 71 F HN -0.178 nan 8.300 nan 0.000 0.463 72 L N 1.322 122.706 121.223 0.268 0.000 2.027 72 L HA -0.027 4.312 4.340 -0.002 0.000 0.206 72 L C 0.376 177.358 176.870 0.186 0.000 1.074 72 L CA 1.342 56.299 54.840 0.195 0.000 0.745 72 L CB -0.115 42.051 42.059 0.179 0.000 0.898 72 L HN 0.663 nan 8.230 nan 0.000 0.433 73 K N -1.718 118.812 120.400 0.216 0.000 2.625 73 K HA 0.607 4.926 4.320 -0.002 0.000 0.284 73 K C -1.674 174.994 176.600 0.113 0.000 0.984 73 K CA -0.754 55.601 56.287 0.114 0.000 0.865 73 K CB 1.551 34.050 32.500 -0.003 0.000 1.468 73 K HN -0.177 nan 8.250 nan 0.000 0.407 74 A N 2.015 124.843 122.820 0.014 0.000 2.331 74 A HA 0.649 4.968 4.320 -0.002 0.000 0.320 74 A C -0.953 176.609 177.584 -0.036 0.000 1.138 74 A CA -0.875 51.153 52.037 -0.015 0.000 0.790 74 A CB 1.140 20.113 19.000 -0.045 0.000 1.206 74 A HN 0.719 nan 8.150 nan 0.000 0.470 75 R N 2.959 123.389 120.500 -0.117 0.000 2.437 75 R HA 0.502 4.841 4.340 -0.002 0.000 0.310 75 R C -1.546 174.650 176.300 -0.173 0.000 0.955 75 R CA -0.103 55.846 56.100 -0.251 0.000 0.851 75 R CB 1.126 30.951 30.300 -0.791 0.000 1.161 75 R HN 0.723 nan 8.270 nan 0.000 0.446 76 E N 2.423 122.659 120.200 0.060 0.000 2.176 76 E HA 0.565 4.914 4.350 -0.002 0.000 0.267 76 E C -1.104 175.583 176.600 0.145 0.000 0.893 76 E CA -0.926 55.465 56.400 -0.014 0.000 0.761 76 E CB 2.209 31.979 29.700 0.117 0.000 1.133 76 E HN 0.731 nan 8.360 nan 0.000 0.409 77 A N 3.428 126.249 122.820 0.002 0.000 2.342 77 A HA 0.483 4.802 4.320 -0.002 0.000 0.323 77 A C -1.381 176.259 177.584 0.093 0.000 1.125 77 A CA -0.501 51.618 52.037 0.136 0.000 0.785 77 A CB 0.761 19.966 19.000 0.342 0.000 1.221 77 A HN 0.803 nan 8.150 nan 0.000 0.463 78 H N 1.956 121.069 119.070 0.072 0.000 3.013 78 H HA 0.558 5.113 4.556 -0.001 0.000 0.326 78 H C -1.705 173.688 175.328 0.107 0.000 0.973 78 H CA -0.672 55.472 56.048 0.161 0.000 1.369 78 H CB 0.772 30.693 29.762 0.265 0.000 1.598 78 H HN 0.523 nan 8.280 nan 0.000 0.518 79 I N 5.821 126.601 120.570 0.351 0.000 2.378 79 I HA 0.274 4.443 4.170 -0.002 0.000 0.291 79 I C -0.738 175.524 176.117 0.241 0.000 0.992 79 I CA -0.578 60.864 61.300 0.237 0.000 1.154 79 I CB 1.708 39.866 38.000 0.262 0.000 1.315 79 I HN 0.265 nan 8.210 nan 0.000 0.448 80 V N 5.339 125.347 119.914 0.158 0.000 2.709 80 V HA 0.662 4.781 4.120 -0.002 0.000 0.308 80 V C -0.875 175.297 176.094 0.131 0.000 1.062 80 V CA -0.530 61.842 62.300 0.119 0.000 0.901 80 V CB 2.032 33.856 31.823 0.001 0.000 1.003 80 V HN 0.878 nan 8.190 nan 0.000 0.425 81 D N 4.164 124.644 120.400 0.133 0.000 2.744 81 D HA 0.536 5.175 4.640 -0.002 0.000 0.304 81 D C -2.465 173.882 176.300 0.079 0.000 1.179 81 D CA -1.736 52.323 54.000 0.098 0.000 1.024 81 D CB 1.185 42.046 40.800 0.102 0.000 1.453 81 D HN 0.181 nan 8.370 nan 0.000 0.529 82 P HA 0.019 nan 4.420 nan 0.000 0.219 82 P C 0.221 177.557 177.300 0.060 0.000 1.146 82 P CA 1.330 64.458 63.100 0.047 0.000 0.808 82 P CB 0.109 31.829 31.700 0.033 0.000 0.779 83 N N -2.101 116.651 118.700 0.087 0.000 2.250 83 N HA 0.041 4.780 4.740 -0.002 0.000 0.190 83 N C -0.130 175.458 175.510 0.131 0.000 1.116 83 N CA 0.076 53.187 53.050 0.102 0.000 0.881 83 N CB 0.361 38.918 38.487 0.117 0.000 1.006 83 N HN 0.098 nan 8.380 nan 0.000 0.491 84 S N -1.030 114.761 115.700 0.151 0.000 2.599 84 S HA 0.597 5.066 4.470 -0.002 0.000 0.287 84 S C -1.758 172.938 174.600 0.160 0.000 1.105 84 S CA -0.919 57.384 58.200 0.171 0.000 0.899 84 S CB 2.886 66.249 63.200 0.271 0.000 1.100 84 S HN -0.043 nan 8.310 nan 0.000 0.482 85 D N 0.688 121.187 120.400 0.166 0.000 2.470 85 D HA 0.413 5.052 4.640 -0.002 0.000 0.233 85 D C -1.465 175.061 176.300 0.376 0.000 1.372 85 D CA -0.194 53.978 54.000 0.286 0.000 0.994 85 D CB 0.864 41.810 40.800 0.243 0.000 1.377 85 D HN 0.677 nan 8.370 nan 0.000 0.586 86 I N 3.398 124.146 120.570 0.296 0.000 2.465 86 I HA 0.326 4.495 4.170 -0.002 0.000 0.291 86 I C -1.251 174.912 176.117 0.077 0.000 1.014 86 I CA -1.115 60.227 61.300 0.071 0.000 1.093 86 I CB 2.116 40.083 38.000 -0.054 0.000 1.267 86 I HN 0.303 nan 8.210 nan 0.000 0.431 87 Y N 7.138 127.199 120.300 -0.399 0.000 2.332 87 Y HA 0.420 4.969 4.550 -0.002 0.000 0.326 87 Y C -0.813 174.864 175.900 -0.372 0.000 0.978 87 Y CA -0.709 57.117 58.100 -0.456 0.000 1.205 87 Y CB 1.043 39.055 38.460 -0.748 0.000 1.131 87 Y HN 0.502 nan 8.280 nan 0.000 0.462 88 N N 4.751 123.147 118.700 -0.507 0.000 2.479 88 N HA 0.411 5.150 4.740 -0.002 0.000 0.261 88 N C -1.689 173.508 175.510 -0.521 0.000 0.979 88 N CA 0.004 52.814 53.050 -0.399 0.000 0.930 88 N CB 1.543 39.916 38.487 -0.190 0.000 1.172 88 N HN 0.692 nan 8.380 nan 0.000 0.499 89 T N 3.966 118.213 114.554 -0.511 0.000 2.952 89 T HA 0.547 4.896 4.350 -0.002 0.000 0.305 89 T C -0.284 174.226 174.700 -0.317 0.000 1.064 89 T CA -0.394 61.437 62.100 -0.448 0.000 1.008 89 T CB 1.139 69.672 68.868 -0.559 0.000 1.078 89 T HN 0.333 nan 8.240 nan 0.000 0.459 90 I N 2.968 123.374 120.570 -0.274 0.000 2.545 90 I HA 0.415 4.583 4.170 -0.002 0.000 0.292 90 I C -1.241 174.733 176.117 -0.238 0.000 1.040 90 I CA -1.068 60.046 61.300 -0.310 0.000 1.068 90 I CB 2.016 39.775 38.000 -0.402 0.000 1.251 90 I HN 0.284 nan 8.210 nan 0.000 0.424 91 L N 6.727 127.816 121.223 -0.224 0.000 2.257 91 L HA 0.330 4.669 4.340 -0.002 0.000 0.290 91 L C -0.897 175.942 176.870 -0.052 0.000 1.044 91 L CA -0.126 54.657 54.840 -0.096 0.000 0.810 91 L CB 0.151 42.175 42.059 -0.058 0.000 1.193 91 L HN 0.307 nan 8.230 nan 0.000 0.425 92 Y N 5.517 125.841 120.300 0.039 0.000 2.385 92 Y HA 0.387 4.937 4.550 -0.001 0.000 0.341 92 Y C -1.864 174.145 175.900 0.182 0.000 0.965 92 Y CA -2.242 55.810 58.100 -0.079 0.000 1.180 92 Y CB 0.770 39.066 38.460 -0.274 0.000 1.139 92 Y HN 0.473 nan 8.280 nan 0.000 0.502 93 P HA 0.087 nan 4.420 nan 0.000 0.274 93 P C -0.611 176.761 177.300 0.120 0.000 1.237 93 P CA -0.606 62.524 63.100 0.049 0.000 0.793 93 P CB 1.199 32.836 31.700 -0.105 0.000 0.977 94 K N 0.214 120.608 120.400 -0.010 0.000 2.440 94 K HA 0.119 4.438 4.320 -0.002 0.000 0.270 94 K C 0.986 177.595 176.600 0.016 0.000 0.980 94 K CA 0.444 56.749 56.287 0.031 0.000 0.953 94 K CB -0.029 32.465 32.500 -0.009 0.000 0.925 94 K HN 0.556 nan 8.250 nan 0.000 0.497 95 T N -2.127 112.429 114.554 0.002 0.000 2.862 95 T HA 0.501 4.850 4.350 -0.002 0.000 0.276 95 T C 1.063 175.715 174.700 -0.079 0.000 0.974 95 T CA -0.068 61.991 62.100 -0.068 0.000 0.966 95 T CB 1.486 70.276 68.868 -0.130 0.000 1.072 95 T HN 0.784 nan 8.240 nan 0.000 0.538 96 G N -0.558 108.183 108.800 -0.099 0.000 2.201 96 G HA2 0.038 3.997 3.960 -0.002 0.000 0.212 96 G HA3 0.038 3.997 3.960 -0.002 0.000 0.212 96 G C 0.520 175.372 174.900 -0.081 0.000 0.994 96 G CA 0.015 45.066 45.100 -0.082 0.000 0.644 96 G HN 1.548 nan 8.290 nan 0.000 0.508 97 A N 0.013 122.779 122.820 -0.091 0.000 2.609 97 A HA 0.591 4.910 4.320 -0.002 0.000 0.286 97 A C 0.809 178.351 177.584 -0.070 0.000 1.138 97 A CA 1.521 53.508 52.037 -0.083 0.000 0.960 97 A CB 0.138 19.078 19.000 -0.100 0.000 1.208 97 A HN 1.230 nan 8.150 nan 0.000 0.541 98 D N -0.598 119.752 120.400 -0.082 0.000 2.751 98 D HA -0.156 4.482 4.640 -0.002 0.000 0.233 98 D C -0.280 175.984 176.300 -0.060 0.000 1.149 98 D CA 0.749 54.714 54.000 -0.057 0.000 0.682 98 D CB -1.655 39.144 40.800 -0.002 0.000 1.068 98 D HN 0.513 nan 8.370 nan 0.000 0.429 99 L N 0.061 121.205 121.223 -0.133 0.000 2.395 99 L HA 0.457 4.796 4.340 -0.002 0.000 0.269 99 L C -1.397 175.293 176.870 -0.299 0.000 1.133 99 L CA -1.596 53.156 54.840 -0.147 0.000 0.812 99 L CB 0.539 42.531 42.059 -0.111 0.000 1.125 99 L HN 0.004 nan 8.230 nan 0.000 0.452 100 P HA 0.125 nan 4.420 nan 0.000 0.276 100 P C -0.745 176.520 177.300 -0.059 0.000 1.244 100 P CA -0.640 62.238 63.100 -0.370 0.000 0.801 100 P CB 0.876 32.310 31.700 -0.443 0.000 1.006 101 C N 0.940 120.098 119.300 -0.237 0.000 2.639 101 C HA 0.361 4.819 4.460 -0.002 0.000 0.360 101 C C 0.507 175.358 174.990 -0.231 0.000 1.351 101 C CA 0.067 58.932 59.018 -0.255 0.000 2.408 101 C CB -0.958 26.383 27.740 -0.665 0.000 2.517 101 C HN 0.516 nan 8.230 nan 0.000 0.696 102 F N 0.836 120.469 119.950 -0.527 0.000 2.449 102 F HA 0.622 5.149 4.527 -0.001 0.000 0.342 102 F C 0.270 175.831 175.800 -0.399 0.000 1.127 102 F CA -0.463 57.157 58.000 -0.634 0.000 0.975 102 F CB 0.721 39.090 39.000 -1.052 0.000 1.146 102 F HN 0.629 nan 8.300 nan 0.000 0.444 103 G N 7.188 115.454 108.800 -0.890 0.000 2.482 103 G HA2 0.674 4.633 3.960 -0.002 0.000 0.317 103 G HA3 0.674 4.633 3.960 -0.002 0.000 0.317 103 G C -1.473 173.049 174.900 -0.630 0.000 1.241 103 G CA -0.995 43.746 45.100 -0.598 0.000 0.967 103 G HN 0.772 nan 8.290 nan 0.000 0.482 104 M N 0.704 120.063 119.600 -0.402 0.000 2.433 104 M HA 0.643 5.122 4.480 -0.002 0.000 0.290 104 M C -2.461 173.682 176.300 -0.262 0.000 1.173 104 M CA -0.885 54.248 55.300 -0.278 0.000 0.905 104 M CB 3.018 35.499 32.600 -0.197 0.000 1.692 104 M HN 0.354 nan 8.290 nan 0.000 0.462 105 D N 3.725 123.975 120.400 -0.250 0.000 2.358 105 D HA 0.517 5.156 4.640 -0.002 0.000 0.253 105 D C -1.693 174.372 176.300 -0.391 0.000 1.288 105 D CA -0.137 53.702 54.000 -0.268 0.000 0.950 105 D CB 1.130 41.838 40.800 -0.154 0.000 1.197 105 D HN 0.738 nan 8.370 nan 0.000 0.550 106 L N 3.611 124.465 121.223 -0.616 0.000 2.277 106 L HA 0.532 4.871 4.340 -0.002 0.000 0.284 106 L C -0.053 176.330 176.870 -0.812 0.000 1.028 106 L CA -0.362 53.811 54.840 -1.112 0.000 0.835 106 L CB 1.057 41.861 42.059 -2.092 0.000 1.215 106 L HN 0.206 nan 8.230 nan 0.000 0.425 107 M N 4.474 123.843 119.600 -0.385 0.000 2.085 107 M HA 0.341 4.820 4.480 -0.002 0.000 0.309 107 M C -0.504 175.681 176.300 -0.192 0.000 0.947 107 M CA -0.318 54.756 55.300 -0.376 0.000 0.918 107 M CB 2.183 34.407 32.600 -0.627 0.000 1.504 107 M HN 0.358 nan 8.290 nan 0.000 0.420 108 K N 3.006 123.393 120.400 -0.022 0.000 2.253 108 K HA 0.373 4.692 4.320 -0.002 0.000 0.277 108 K C -0.658 175.844 176.600 -0.163 0.000 1.053 108 K CA -0.186 56.079 56.287 -0.036 0.000 0.892 108 K CB 0.721 33.241 32.500 0.034 0.000 1.102 108 K HN 0.642 nan 8.250 nan 0.000 0.469 109 F N 1.386 121.424 119.950 0.146 0.000 2.656 109 F HA 0.034 4.560 4.527 -0.002 0.000 0.291 109 F C 1.023 176.892 175.800 0.116 0.000 1.122 109 F CA -0.202 57.877 58.000 0.132 0.000 1.427 109 F CB 0.985 40.060 39.000 0.127 0.000 1.125 109 F HN 0.614 nan 8.300 nan 0.000 0.583 110 S N -1.286 114.564 115.700 0.250 0.000 2.727 110 S HA 0.139 4.608 4.470 -0.002 0.000 0.278 110 S C -0.262 174.401 174.600 0.106 0.000 1.186 110 S CA -0.369 57.931 58.200 0.166 0.000 0.836 110 S CB 0.926 64.222 63.200 0.160 0.000 1.186 110 S HN 0.076 nan 8.310 nan 0.000 0.499 111 D N 0.031 120.477 120.400 0.077 0.000 2.363 111 D HA 0.081 4.720 4.640 -0.002 0.000 0.220 111 D C 0.942 177.272 176.300 0.050 0.000 0.994 111 D CA 0.639 54.668 54.000 0.047 0.000 0.890 111 D CB -0.177 40.644 40.800 0.035 0.000 0.906 111 D HN 0.595 nan 8.370 nan 0.000 0.530 112 K N -0.649 119.795 120.400 0.073 0.000 2.399 112 K HA 0.123 4.442 4.320 -0.002 0.000 0.196 112 K C 0.711 177.373 176.600 0.104 0.000 1.117 112 K CA -0.056 56.276 56.287 0.076 0.000 0.965 112 K CB 1.049 33.591 32.500 0.071 0.000 0.983 112 K HN -0.071 nan 8.250 nan 0.000 0.531 113 K N 1.886 122.369 120.400 0.139 0.000 2.450 113 K HA 0.323 4.641 4.320 -0.002 0.000 0.257 113 K C -1.518 175.209 176.600 0.211 0.000 0.953 113 K CA -0.398 56.005 56.287 0.193 0.000 0.844 113 K CB 1.581 34.220 32.500 0.233 0.000 1.103 113 K HN -0.221 nan 8.250 nan 0.000 0.429 114 V N 5.925 125.959 119.914 0.199 0.000 2.735 114 V HA 0.532 4.651 4.120 -0.002 0.000 0.310 114 V C -0.483 175.723 176.094 0.187 0.000 1.061 114 V CA -0.851 61.554 62.300 0.176 0.000 0.913 114 V CB 1.928 33.844 31.823 0.154 0.000 1.005 114 V HN 0.704 nan 8.190 nan 0.000 0.428 115 I N 4.830 125.463 120.570 0.105 0.000 2.466 115 I HA 0.512 4.681 4.170 -0.002 0.000 0.289 115 I C -0.817 175.218 176.117 -0.136 0.000 1.026 115 I CA -0.414 60.857 61.300 -0.049 0.000 1.078 115 I CB 2.084 40.087 38.000 0.007 0.000 1.249 115 I HN 0.401 nan 8.210 nan 0.000 0.429 116 I N 6.694 127.134 120.570 -0.217 0.000 2.321 116 I HA 0.426 4.595 4.170 -0.002 0.000 0.291 116 I C -0.676 175.251 176.117 -0.317 0.000 0.998 116 I CA -0.704 60.461 61.300 -0.226 0.000 1.227 116 I CB 1.634 39.602 38.000 -0.054 0.000 1.368 116 I HN 0.191 nan 8.210 nan 0.000 0.466 117 V N 7.479 127.223 119.914 -0.284 0.000 2.588 117 V HA 0.573 4.692 4.120 -0.002 0.000 0.304 117 V C -0.688 175.314 176.094 -0.154 0.000 1.042 117 V CA -0.656 61.457 62.300 -0.312 0.000 0.877 117 V CB 1.514 33.162 31.823 -0.292 0.000 0.996 117 V HN 0.597 nan 8.190 nan 0.000 0.425 118 F N 1.343 121.190 119.950 -0.172 0.000 2.631 118 F HA 0.981 5.506 4.527 -0.004 0.000 0.308 118 F C -1.101 174.552 175.800 -0.244 0.000 1.097 118 F CA -0.808 57.018 58.000 -0.290 0.000 0.952 118 F CB 2.031 40.885 39.000 -0.243 0.000 1.307 118 F HN 0.446 nan 8.300 nan 0.000 0.450 119 D N 0.347 120.641 120.400 -0.176 0.000 2.683 119 D HA 0.378 5.017 4.640 -0.002 0.000 0.246 119 D C -1.870 174.327 176.300 -0.171 0.000 1.238 119 D CA -0.629 53.365 54.000 -0.011 0.000 0.759 119 D CB 1.806 42.723 40.800 0.194 0.000 1.349 119 D HN 0.375 nan 8.370 nan 0.000 0.426 120 F N 1.434 121.591 119.950 0.344 0.000 2.445 120 F HA 0.328 4.854 4.527 -0.002 0.000 0.359 120 F C 0.854 176.641 175.800 -0.021 0.000 1.101 120 F CA -0.038 58.069 58.000 0.179 0.000 1.177 120 F CB 0.849 40.058 39.000 0.348 0.000 1.110 120 F HN -0.039 nan 8.300 nan 0.000 0.522 121 Q N 3.283 123.016 119.800 -0.111 0.000 2.425 121 Q HA 0.146 4.485 4.340 -0.002 0.000 0.254 121 Q C -0.503 175.247 176.000 -0.416 0.000 1.032 121 Q CA -0.502 55.095 55.803 -0.344 0.000 0.798 121 Q CB 1.312 29.693 28.738 -0.595 0.000 1.210 121 Q HN 0.558 nan 8.270 nan 0.000 0.491 122 H N 4.682 123.602 119.070 -0.251 0.000 2.683 122 H HA 0.084 4.638 4.556 -0.002 0.000 0.339 122 H C -1.632 173.649 175.328 -0.078 0.000 1.081 122 H CA -1.573 54.364 56.048 -0.184 0.000 1.432 122 H CB 1.439 31.198 29.762 -0.005 0.000 1.462 122 H HN 0.417 nan 8.280 nan 0.000 0.557 123 P HA -0.026 nan 4.420 nan 0.000 0.229 123 P C 0.086 177.558 177.300 0.286 0.000 1.160 123 P CA 0.639 63.731 63.100 -0.015 0.000 0.777 123 P CB 0.465 32.063 31.700 -0.171 0.000 0.814 124 R N 1.414 122.166 120.500 0.420 0.000 2.316 124 R HA 0.156 4.495 4.340 -0.002 0.000 0.314 124 R C 0.352 176.729 176.300 0.130 0.000 1.069 124 R CA -0.354 55.897 56.100 0.252 0.000 0.959 124 R CB 0.189 30.560 30.300 0.118 0.000 0.987 124 R HN 0.030 nan 8.270 nan 0.000 0.446 125 E N 3.223 123.481 120.200 0.096 0.000 2.529 125 E HA -0.143 4.206 4.350 -0.002 0.000 0.259 125 E C -0.118 176.427 176.600 -0.091 0.000 0.966 125 E CA 0.612 56.957 56.400 -0.092 0.000 0.937 125 E CB 0.298 30.047 29.700 0.081 0.000 0.923 125 E HN 0.314 nan 8.360 nan 0.000 0.468 126 K N 1.792 122.083 120.400 -0.181 0.000 3.407 126 K HA -0.285 4.034 4.320 -0.002 0.000 0.312 126 K C -0.816 175.788 176.600 0.007 0.000 1.302 126 K CA 0.908 57.159 56.287 -0.060 0.000 0.931 126 K CB -2.437 30.062 32.500 -0.001 0.000 1.257 126 K HN 0.638 nan 8.250 nan 0.000 0.454 127 Y N 1.241 121.459 120.300 -0.137 0.000 2.350 127 Y HA 0.418 4.967 4.550 -0.002 0.000 0.340 127 Y C 0.004 175.859 175.900 -0.074 0.000 1.006 127 Y CA -1.579 56.448 58.100 -0.122 0.000 1.166 127 Y CB 0.668 39.002 38.460 -0.210 0.000 1.168 127 Y HN 0.076 nan 8.280 nan 0.000 0.502 128 L N 9.001 129.889 121.223 -0.559 0.000 2.295 128 L HA 0.318 4.657 4.340 -0.002 0.000 0.288 128 L C -1.293 175.169 176.870 -0.679 0.000 1.079 128 L CA -0.099 54.482 54.840 -0.431 0.000 0.830 128 L CB -0.680 41.238 42.059 -0.236 0.000 1.200 128 L HN 0.611 nan 8.230 nan 0.000 0.438 129 F N 4.803 124.421 119.950 -0.553 0.000 2.399 129 F HA 0.761 5.289 4.527 0.001 0.000 0.328 129 F C 0.155 175.870 175.800 -0.141 0.000 1.084 129 F CA 0.098 57.866 58.000 -0.386 0.000 1.053 129 F CB 1.545 40.493 39.000 -0.087 0.000 1.209 129 F HN 0.636 nan 8.300 nan 0.000 0.502 130 S N 2.795 117.917 115.700 -0.963 0.000 2.588 130 S HA 0.775 5.244 4.470 -0.002 0.000 0.269 130 S C -2.010 172.113 174.600 -0.794 0.000 1.157 130 S CA -0.919 56.920 58.200 -0.602 0.000 0.824 130 S CB 1.509 64.534 63.200 -0.292 0.000 1.126 130 S HN 0.570 nan 8.310 nan 0.000 0.464 131 V N 2.007 121.673 119.914 -0.413 0.000 2.447 131 V HA 0.432 4.551 4.120 -0.002 0.000 0.292 131 V C -0.792 175.196 176.094 -0.177 0.000 1.021 131 V CA -0.538 61.564 62.300 -0.330 0.000 0.850 131 V CB 1.310 32.955 31.823 -0.298 0.000 1.005 131 V HN 1.006 nan 8.190 nan 0.000 0.426 132 D N 3.303 123.613 120.400 -0.150 0.000 2.424 132 D HA 0.465 5.104 4.640 -0.002 0.000 0.244 132 D C 1.182 177.445 176.300 -0.061 0.000 1.134 132 D CA 1.958 55.905 54.000 -0.088 0.000 0.881 132 D CB 1.532 42.286 40.800 -0.076 0.000 1.191 132 D HN 0.908 nan 8.370 nan 0.000 0.445 133 G N 2.064 110.846 108.800 -0.030 0.000 2.213 133 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.226 133 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.226 133 G C -0.025 174.881 174.900 0.010 0.000 0.992 133 G CA 0.058 45.153 45.100 -0.008 0.000 0.632 133 G HN 0.466 nan 8.290 nan 0.000 0.511 134 L N 1.821 123.041 121.223 -0.004 0.000 2.399 134 L HA 0.651 4.990 4.340 -0.002 0.000 0.265 134 L C -1.768 175.178 176.870 0.126 0.000 1.089 134 L CA -2.212 52.643 54.840 0.025 0.000 0.802 134 L CB 0.460 42.439 42.059 -0.134 0.000 1.180 134 L HN -0.124 nan 8.230 nan 0.000 0.454 135 P HA 0.082 nan 4.420 nan 0.000 0.264 135 P C -1.151 176.292 177.300 0.240 0.000 1.183 135 P CA 0.055 63.322 63.100 0.278 0.000 0.763 135 P CB 0.308 32.278 31.700 0.451 0.000 0.807 136 E N 1.320 121.616 120.200 0.160 0.000 2.207 136 E HA 0.467 4.816 4.350 -0.002 0.000 0.270 136 E C -0.826 175.838 176.600 0.107 0.000 0.927 136 E CA -0.663 55.813 56.400 0.128 0.000 0.799 136 E CB 1.523 31.272 29.700 0.081 0.000 1.172 136 E HN 0.338 nan 8.360 nan 0.000 0.404 137 D N 1.559 122.023 120.400 0.106 0.000 2.736 137 D HA 0.124 4.763 4.640 -0.002 0.000 0.243 137 D C -1.135 175.221 176.300 0.095 0.000 1.304 137 D CA -0.426 53.628 54.000 0.089 0.000 0.934 137 D CB 1.523 42.378 40.800 0.092 0.000 1.382 137 D HN 0.351 nan 8.370 nan 0.000 0.571 138 D N 1.818 122.254 120.400 0.060 0.000 2.388 138 D HA 0.267 4.906 4.640 -0.002 0.000 0.221 138 D C 0.872 177.179 176.300 0.012 0.000 1.133 138 D CA -0.228 53.799 54.000 0.045 0.000 0.831 138 D CB 0.372 41.188 40.800 0.026 0.000 0.962 138 D HN 0.445 nan 8.370 nan 0.000 0.502 139 G N 0.354 109.149 108.800 -0.007 0.000 2.653 139 G HA2 0.195 4.154 3.960 -0.002 0.000 0.265 139 G HA3 0.195 4.154 3.960 -0.002 0.000 0.265 139 G C -0.356 174.412 174.900 -0.220 0.000 1.237 139 G CA -0.464 44.536 45.100 -0.166 0.000 0.946 139 G HN 0.200 nan 8.290 nan 0.000 0.522 140 K N -0.812 119.334 120.400 -0.424 0.000 2.371 140 K HA 0.569 4.888 4.320 -0.002 0.000 0.251 140 K C -1.543 174.695 176.600 -0.604 0.000 0.934 140 K CA -0.769 55.341 56.287 -0.295 0.000 0.798 140 K CB 1.451 33.858 32.500 -0.154 0.000 1.204 140 K HN 0.491 nan 8.250 nan 0.000 0.427 141 Y N 0.740 121.027 120.300 -0.022 0.000 2.659 141 Y HA 0.346 4.894 4.550 -0.003 0.000 0.333 141 Y C 1.393 177.237 175.900 -0.093 0.000 1.064 141 Y CA -0.927 57.156 58.100 -0.028 0.000 1.141 141 Y CB 1.196 39.655 38.460 -0.001 0.000 1.316 141 Y HN 0.600 nan 8.280 nan 0.000 0.509 142 R N -0.111 120.389 120.500 -0.000 0.000 2.120 142 R HA -0.005 4.334 4.340 -0.002 0.000 0.234 142 R C -0.843 175.056 176.300 -0.668 0.000 1.123 142 R CA 1.379 57.238 56.100 -0.401 0.000 0.975 142 R CB 0.024 29.997 30.300 -0.545 0.000 0.866 142 R HN 0.477 nan 8.270 nan 0.000 0.446 143 F N -1.502 118.448 119.950 -0.000 0.000 2.640 143 F HA 0.427 4.952 4.527 -0.002 0.000 0.324 143 F C -0.225 175.517 175.800 -0.095 0.000 1.077 143 F CA -1.167 56.700 58.000 -0.221 0.000 0.965 143 F CB 0.699 39.388 39.000 -0.518 0.000 1.351 143 F HN -0.139 nan 8.300 nan 0.000 0.487 144 F N -0.396 119.652 119.950 0.163 0.000 2.181 144 F HA -0.208 4.319 4.527 -0.001 0.000 0.318 144 F C -0.056 175.851 175.800 0.178 0.000 0.417 144 F CA -0.084 57.984 58.000 0.114 0.000 0.911 144 F CB -0.223 38.835 39.000 0.096 0.000 4.129 144 F HN 0.580 nan 8.300 nan 0.000 0.141 145 E N 1.677 122.229 120.200 0.587 0.000 2.145 145 E HA 0.395 4.744 4.350 -0.002 0.000 0.262 145 E C -0.726 176.132 176.600 0.430 0.000 0.883 145 E CA -0.952 55.708 56.400 0.433 0.000 0.748 145 E CB 0.710 30.686 29.700 0.460 0.000 1.140 145 E HN 0.369 nan 8.360 nan 0.000 0.417 146 M N 2.421 122.191 119.600 0.283 0.000 2.249 146 M HA 0.127 4.605 4.480 -0.002 0.000 0.340 146 M C 1.372 177.805 176.300 0.222 0.000 1.166 146 M CA 1.348 56.800 55.300 0.254 0.000 1.115 146 M CB 0.008 32.718 32.600 0.184 0.000 1.606 146 M HN 0.961 nan 8.290 nan 0.000 0.448 147 G N 2.794 111.729 108.800 0.225 0.000 2.212 147 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.266 147 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.266 147 G C 0.193 175.136 174.900 0.072 0.000 0.978 147 G CA 0.481 45.659 45.100 0.129 0.000 0.632 147 G HN 0.698 nan 8.290 nan 0.000 0.537 148 N N 0.425 119.195 118.700 0.116 0.000 2.626 148 N HA 0.445 5.184 4.740 -0.002 0.000 0.242 148 N C 0.827 176.161 175.510 -0.292 0.000 1.005 148 N CA -0.361 52.603 53.050 -0.143 0.000 0.905 148 N CB -0.099 38.356 38.487 -0.053 0.000 1.128 148 N HN 0.312 nan 8.380 nan 0.000 0.512 149 H N 0.669 119.654 119.070 -0.142 0.000 3.211 149 H HA -0.225 4.330 4.556 -0.002 0.000 0.240 149 H C -0.905 174.169 175.328 -0.423 0.000 1.148 149 H CA 1.085 56.977 56.048 -0.260 0.000 1.160 149 H CB -1.831 27.726 29.762 -0.342 0.000 1.232 149 H HN 0.384 nan 8.280 nan 0.000 0.321 150 F N 0.224 120.259 119.950 0.142 0.000 2.565 150 F HA 0.434 4.959 4.527 -0.003 0.000 0.313 150 F C 0.672 176.566 175.800 0.156 0.000 1.091 150 F CA -0.237 57.851 58.000 0.146 0.000 0.915 150 F CB 1.772 40.854 39.000 0.137 0.000 1.208 150 F HN 0.042 nan 8.300 nan 0.000 0.453 151 S N 1.235 117.170 115.700 0.391 0.000 2.730 151 S HA 0.341 4.810 4.470 -0.002 0.000 0.284 151 S C 0.914 175.668 174.600 0.256 0.000 1.153 151 S CA -0.684 57.721 58.200 0.342 0.000 0.995 151 S CB 1.485 65.001 63.200 0.527 0.000 1.058 151 S HN 0.793 nan 8.310 nan 0.000 0.552 152 K N 0.126 120.624 120.400 0.164 0.000 2.442 152 K HA 0.007 4.326 4.320 -0.002 0.000 0.198 152 K C 0.457 177.158 176.600 0.168 0.000 1.042 152 K CA 1.224 57.583 56.287 0.120 0.000 0.958 152 K CB -0.496 32.025 32.500 0.035 0.000 0.766 152 K HN 0.721 nan 8.250 nan 0.000 0.474 153 N N 0.620 119.474 118.700 0.256 0.000 2.251 153 N HA 0.122 4.861 4.740 -0.002 0.000 0.217 153 N C -0.208 175.560 175.510 0.430 0.000 1.124 153 N CA -0.238 53.018 53.050 0.344 0.000 0.843 153 N CB 0.398 39.113 38.487 0.380 0.000 1.024 153 N HN 0.154 nan 8.380 nan 0.000 0.501 154 I N 1.230 121.984 120.570 0.306 0.000 2.906 154 I HA -0.159 4.010 4.170 -0.002 0.000 0.302 154 I C -0.704 175.436 176.117 0.037 0.000 1.220 154 I CA 0.512 61.922 61.300 0.182 0.000 1.441 154 I CB 0.254 38.319 38.000 0.107 0.000 1.336 154 I HN 0.040 nan 8.210 nan 0.000 0.565 155 F N 7.966 127.695 119.950 -0.368 0.000 2.375 155 F HA 0.513 5.039 4.527 -0.003 0.000 0.361 155 F C -0.966 174.404 175.800 -0.716 0.000 1.117 155 F CA -0.476 57.148 58.000 -0.627 0.000 1.037 155 F CB 1.040 39.257 39.000 -1.305 0.000 1.192 155 F HN 0.082 nan 8.300 nan 0.000 0.452 156 V N 6.866 126.252 119.914 -0.879 0.000 2.483 156 V HA 0.654 4.773 4.120 -0.002 0.000 0.297 156 V C -0.558 175.004 176.094 -0.886 0.000 1.027 156 V CA -0.754 61.056 62.300 -0.818 0.000 0.855 156 V CB 1.669 32.970 31.823 -0.870 0.000 0.995 156 V HN 0.565 nan 8.190 nan 0.000 0.424 157 R N 3.005 122.996 120.500 -0.849 0.000 2.725 157 R HA 0.562 4.901 4.340 -0.002 0.000 0.277 157 R C -1.748 174.191 176.300 -0.601 0.000 0.987 157 R CA -0.720 54.951 56.100 -0.715 0.000 0.901 157 R CB 2.382 32.116 30.300 -0.944 0.000 1.207 157 R HN 0.639 nan 8.270 nan 0.000 0.463 158 Y N 0.730 120.991 120.300 -0.065 0.000 2.341 158 Y HA 0.517 5.066 4.550 -0.002 0.000 0.337 158 Y C 0.826 176.790 175.900 0.107 0.000 1.014 158 Y CA -0.430 57.694 58.100 0.040 0.000 1.111 158 Y CB 1.488 39.979 38.460 0.051 0.000 1.194 158 Y HN 0.759 nan 8.280 nan 0.000 0.462 159 C N 0.112 119.572 119.300 0.268 0.000 3.276 159 C HA 0.663 5.122 4.460 -0.002 0.000 0.370 159 C C -1.407 173.689 174.990 0.178 0.000 1.624 159 C CA -1.520 57.643 59.018 0.243 0.000 1.179 159 C CB 1.473 29.409 27.740 0.327 0.000 1.909 159 C HN 0.781 nan 8.230 nan 0.000 0.434 160 K N 0.554 121.034 120.400 0.134 0.000 2.095 160 K HA 0.417 4.736 4.320 -0.002 0.000 0.252 160 K C -2.021 174.601 176.600 0.037 0.000 0.977 160 K CA -1.320 55.016 56.287 0.082 0.000 0.900 160 K CB 1.292 33.828 32.500 0.061 0.000 1.060 160 K HN 0.348 nan 8.250 nan 0.000 0.449 161 P HA -0.215 nan 4.420 nan 0.000 0.216 161 P C 0.314 177.553 177.300 -0.103 0.000 1.150 161 P CA 1.548 64.587 63.100 -0.102 0.000 0.843 161 P CB 0.063 31.706 31.700 -0.094 0.000 0.787 162 D N -1.351 119.021 120.400 -0.047 0.000 2.340 162 D HA -0.076 4.563 4.640 -0.002 0.000 0.220 162 D C 1.128 177.416 176.300 -0.020 0.000 1.039 162 D CA 0.515 54.490 54.000 -0.042 0.000 0.866 162 D CB -0.802 39.983 40.800 -0.026 0.000 0.913 162 D HN 0.251 nan 8.370 nan 0.000 0.523 163 E N -0.017 120.186 120.200 0.005 0.000 2.476 163 E HA 0.014 4.363 4.350 -0.002 0.000 0.199 163 E C 2.098 178.733 176.600 0.059 0.000 1.021 163 E CA 0.204 56.618 56.400 0.024 0.000 0.907 163 E CB 0.666 30.401 29.700 0.058 0.000 0.974 163 E HN 0.271 nan 8.360 nan 0.000 0.489 164 V N -0.208 119.756 119.914 0.084 0.000 2.469 164 V HA -0.247 3.872 4.120 -0.002 0.000 0.251 164 V C 1.345 177.647 176.094 0.347 0.000 1.064 164 V CA 1.880 64.325 62.300 0.241 0.000 1.066 164 V CB -0.307 31.555 31.823 0.065 0.000 0.667 164 V HN 0.034 nan 8.190 nan 0.000 0.461 165 D N 0.225 120.730 120.400 0.176 0.000 2.371 165 D HA -0.115 4.524 4.640 -0.002 0.000 0.221 165 D C 2.170 178.477 176.300 0.011 0.000 0.986 165 D CA 1.323 55.395 54.000 0.121 0.000 0.899 165 D CB -0.161 40.663 40.800 0.041 0.000 0.902 165 D HN 0.815 nan 8.370 nan 0.000 0.530 166 Q N -0.153 119.591 119.800 -0.093 0.000 2.291 166 Q HA -0.186 4.153 4.340 -0.002 0.000 0.206 166 Q C 0.604 176.410 176.000 -0.324 0.000 0.976 166 Q CA 1.148 56.789 55.803 -0.270 0.000 0.875 166 Q CB -0.012 28.458 28.738 -0.446 0.000 0.927 166 Q HN 0.339 nan 8.270 nan 0.000 0.450 167 Y N -0.571 119.869 120.300 0.233 0.000 2.458 167 Y HA 0.095 4.643 4.550 -0.003 0.000 0.256 167 Y C 1.372 177.348 175.900 0.127 0.000 1.159 167 Y CA -0.319 57.940 58.100 0.266 0.000 1.261 167 Y CB 0.238 38.979 38.460 0.468 0.000 1.119 167 Y HN 0.133 nan 8.280 nan 0.000 0.524 168 L N 0.481 121.736 121.223 0.054 0.000 2.083 168 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 168 L C 1.660 178.485 176.870 -0.076 0.000 1.083 168 L CA 1.954 56.651 54.840 -0.239 0.000 0.752 168 L CB -0.394 41.472 42.059 -0.321 0.000 0.899 168 L HN 0.102 nan 8.230 nan 0.000 0.433 169 D N -1.265 119.132 120.400 -0.005 0.000 2.178 169 D HA -0.146 4.493 4.640 -0.002 0.000 0.202 169 D C 1.998 178.333 176.300 0.057 0.000 0.974 169 D CA 1.700 55.709 54.000 0.015 0.000 0.841 169 D CB -0.079 40.738 40.800 0.028 0.000 0.953 169 D HN 0.391 nan 8.370 nan 0.000 0.478 170 T N 0.631 115.250 114.554 0.108 0.000 2.737 170 T HA -0.134 4.215 4.350 -0.002 0.000 0.265 170 T C 1.689 176.465 174.700 0.126 0.000 1.038 170 T CA 0.471 62.657 62.100 0.143 0.000 1.144 170 T CB -0.439 68.477 68.868 0.080 0.000 0.866 170 T HN 0.090 nan 8.240 nan 0.000 0.434 171 F N 2.282 122.102 119.950 -0.217 0.000 2.120 171 F HA -0.121 4.405 4.527 -0.001 0.000 0.300 171 F C 2.106 177.725 175.800 -0.301 0.000 1.095 171 F CA 1.358 58.993 58.000 -0.608 0.000 1.249 171 F CB -0.231 38.343 39.000 -0.711 0.000 0.995 171 F HN 0.011 nan 8.300 nan 0.000 0.480 172 K N -0.285 120.017 120.400 -0.163 0.000 2.147 172 K HA -0.174 4.145 4.320 -0.002 0.000 0.205 172 K C 1.946 178.464 176.600 -0.137 0.000 1.049 172 K CA 1.407 57.572 56.287 -0.203 0.000 0.936 172 K CB -0.502 31.935 32.500 -0.105 0.000 0.722 172 K HN 0.300 nan 8.250 nan 0.000 0.446 173 L N 0.143 121.362 121.223 -0.007 0.000 2.056 173 L HA -0.162 4.177 4.340 -0.002 0.000 0.207 173 L C 1.864 178.778 176.870 0.073 0.000 1.078 173 L CA 1.719 56.589 54.840 0.049 0.000 0.749 173 L CB -0.555 41.578 42.059 0.123 0.000 0.901 173 L HN 0.086 nan 8.230 nan 0.000 0.433 174 Y N -0.217 120.028 120.300 -0.093 0.000 2.165 174 Y HA -0.230 4.321 4.550 0.002 0.000 0.286 174 Y C 2.463 178.191 175.900 -0.287 0.000 1.155 174 Y CA 1.811 59.870 58.100 -0.070 0.000 1.164 174 Y CB -0.734 37.660 38.460 -0.110 0.000 0.978 174 Y HN 0.140 nan 8.280 nan 0.000 0.513 175 L N -1.146 119.829 121.223 -0.414 0.000 2.042 175 L HA -0.271 4.068 4.340 -0.002 0.000 0.210 175 L C 2.315 179.080 176.870 -0.175 0.000 1.076 175 L CA 1.848 56.425 54.840 -0.439 0.000 0.749 175 L CB -1.014 40.713 42.059 -0.553 0.000 0.893 175 L HN 0.204 nan 8.230 nan 0.000 0.432 176 T N -0.609 113.860 114.554 -0.141 0.000 2.720 176 T HA -0.153 4.196 4.350 -0.002 0.000 0.268 176 T C 1.924 176.614 174.700 -0.016 0.000 1.037 176 T CA 1.090 63.135 62.100 -0.091 0.000 1.144 176 T CB -0.050 68.776 68.868 -0.070 0.000 0.864 176 T HN 0.158 nan 8.240 nan 0.000 0.444 177 K N 0.459 120.887 120.400 0.047 0.000 2.148 177 K HA 0.012 4.331 4.320 -0.002 0.000 0.204 177 K C 1.952 178.648 176.600 0.160 0.000 1.050 177 K CA 0.945 57.277 56.287 0.076 0.000 0.942 177 K CB -0.690 31.860 32.500 0.083 0.000 0.724 177 K HN 0.415 nan 8.250 nan 0.000 0.446 178 Y N 2.341 122.715 120.300 0.123 0.000 2.200 178 Y HA -0.161 4.387 4.550 -0.004 0.000 0.290 178 Y C 2.419 178.454 175.900 0.225 0.000 1.137 178 Y CA 1.534 59.760 58.100 0.210 0.000 1.163 178 Y CB -0.102 38.461 38.460 0.171 0.000 0.988 178 Y HN 0.017 nan 8.280 nan 0.000 0.518 179 K N 0.336 120.855 120.400 0.199 0.000 2.097 179 K HA -0.209 4.110 4.320 -0.002 0.000 0.206 179 K C 1.833 178.422 176.600 -0.018 0.000 1.049 179 K CA 1.866 58.207 56.287 0.090 0.000 0.933 179 K CB -0.151 32.234 32.500 -0.190 0.000 0.717 179 K HN 0.430 nan 8.250 nan 0.000 0.442 180 E N 0.379 120.559 120.200 -0.033 0.000 2.085 180 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 180 E C 2.105 178.654 176.600 -0.085 0.000 0.994 180 E CA 1.796 58.164 56.400 -0.054 0.000 0.801 180 E CB -0.113 29.562 29.700 -0.042 0.000 0.743 180 E HN 0.368 nan 8.360 nan 0.000 0.453 181 M N 0.269 119.811 119.600 -0.096 0.000 2.117 181 M HA -0.175 4.304 4.480 -0.002 0.000 0.262 181 M C 2.237 178.399 176.300 -0.230 0.000 1.065 181 M CA 1.120 56.338 55.300 -0.137 0.000 1.114 181 M CB -0.167 32.355 32.600 -0.130 0.000 1.361 181 M HN 0.132 nan 8.290 nan 0.000 0.408 182 I N 0.426 120.806 120.570 -0.317 0.000 2.202 182 I HA -0.266 3.903 4.170 -0.002 0.000 0.242 182 I C 1.799 177.681 176.117 -0.392 0.000 1.091 182 I CA 1.695 62.748 61.300 -0.412 0.000 1.368 182 I CB -1.393 36.379 38.000 -0.380 0.000 1.058 182 I HN 0.268 nan 8.210 nan 0.000 0.410 183 D N 0.877 121.136 120.400 -0.236 0.000 2.178 183 D HA -0.132 4.507 4.640 -0.002 0.000 0.202 183 D C 1.810 178.002 176.300 -0.180 0.000 0.974 183 D CA 0.865 54.745 54.000 -0.199 0.000 0.841 183 D CB -0.322 40.435 40.800 -0.072 0.000 0.953 183 D HN 0.279 nan 8.370 nan 0.000 0.478 184 N N 0.367 118.976 118.700 -0.152 0.000 2.409 184 N HA -0.015 4.724 4.740 -0.002 0.000 0.179 184 N C 1.149 176.582 175.510 -0.129 0.000 1.032 184 N CA 0.435 53.415 53.050 -0.115 0.000 0.898 184 N CB 0.050 38.485 38.487 -0.086 0.000 0.971 184 N HN 0.271 nan 8.380 nan 0.000 0.441 185 N N 0.691 119.283 118.700 -0.180 0.000 2.463 185 N HA 0.058 4.797 4.740 -0.002 0.000 0.183 185 N C -0.420 174.971 175.510 -0.198 0.000 1.064 185 N CA 0.146 53.096 53.050 -0.167 0.000 0.879 185 N CB 0.667 39.058 38.487 -0.160 0.000 1.148 185 N HN 0.056 nan 8.380 nan 0.000 0.451 186 K N 1.341 121.542 120.400 -0.332 0.000 3.451 186 K HA -0.112 4.207 4.320 -0.002 0.000 0.273 186 K C -2.548 173.952 176.600 -0.167 0.000 0.944 186 K CA 0.044 56.116 56.287 -0.358 0.000 0.734 186 K CB -1.169 31.236 32.500 -0.159 0.000 1.437 186 K HN 0.349 nan 8.250 nan 0.000 0.454 187 P HA -0.027 nan 4.420 nan 0.000 0.268 187 P C 0.624 177.907 177.300 -0.028 0.000 1.205 187 P CA 0.078 63.116 63.100 -0.103 0.000 0.771 187 P CB 1.156 32.775 31.700 -0.134 0.000 0.858 188 V N -1.059 118.842 119.914 -0.021 0.000 3.398 188 V HA 0.388 4.507 4.120 -0.002 0.000 0.298 188 V C 0.856 176.944 176.094 -0.009 0.000 1.496 188 V CA 0.378 62.679 62.300 0.001 0.000 1.044 188 V CB -0.162 31.664 31.823 0.004 0.000 0.880 188 V HN 0.561 nan 8.190 nan 0.000 0.443 189 G N 0.755 109.540 108.800 -0.024 0.000 2.544 189 G HA2 0.442 4.401 3.960 -0.002 0.000 0.242 189 G HA3 0.442 4.401 3.960 -0.002 0.000 0.242 189 G C 0.082 174.971 174.900 -0.019 0.000 1.247 189 G CA -0.065 45.017 45.100 -0.031 0.000 0.840 189 G HN 0.564 nan 8.290 nan 0.000 0.578 190 E N 0.098 120.282 120.200 -0.027 0.000 2.995 190 E HA 0.026 4.375 4.350 -0.002 0.000 0.203 190 E C -0.745 175.818 176.600 -0.061 0.000 0.980 190 E CA -0.359 56.027 56.400 -0.025 0.000 1.172 190 E CB 0.782 30.476 29.700 -0.010 0.000 1.088 190 E HN 0.421 nan 8.360 nan 0.000 0.463 191 D N 1.818 122.168 120.400 -0.084 0.000 2.470 191 D HA -0.023 4.616 4.640 -0.002 0.000 0.226 191 D C 1.361 177.549 176.300 -0.186 0.000 1.196 191 D CA 0.104 54.032 54.000 -0.120 0.000 0.979 191 D CB 0.716 41.444 40.800 -0.120 0.000 1.059 191 D HN 0.142 nan 8.370 nan 0.000 0.515 192 T N -0.663 113.751 114.554 -0.232 0.000 2.929 192 T HA -0.217 4.132 4.350 -0.002 0.000 0.271 192 T C 1.808 176.334 174.700 -0.290 0.000 1.085 192 T CA 1.531 63.363 62.100 -0.447 0.000 1.125 192 T CB -0.554 67.895 68.868 -0.699 0.000 0.874 192 T HN 0.375 nan 8.240 nan 0.000 0.494 193 T N -0.012 114.440 114.554 -0.171 0.000 2.977 193 T HA -0.020 4.329 4.350 -0.002 0.000 0.271 193 T C 1.876 176.496 174.700 -0.133 0.000 1.105 193 T CA 0.735 62.777 62.100 -0.097 0.000 1.116 193 T CB -1.008 67.823 68.868 -0.062 0.000 0.878 193 T HN 0.268 nan 8.240 nan 0.000 0.509 194 V N 0.412 120.162 119.914 -0.272 0.000 2.453 194 V HA -0.163 3.956 4.120 -0.002 0.000 0.252 194 V C 1.867 177.713 176.094 -0.413 0.000 1.068 194 V CA 1.587 63.633 62.300 -0.423 0.000 1.070 194 V CB -0.891 30.533 31.823 -0.665 0.000 0.664 194 V HN 0.620 nan 8.190 nan 0.000 0.461 195 Y N -1.193 119.119 120.300 0.021 0.000 2.468 195 Y HA 0.197 4.746 4.550 -0.003 0.000 0.268 195 Y C 2.338 178.375 175.900 0.227 0.000 1.177 195 Y CA 0.432 58.654 58.100 0.203 0.000 1.265 195 Y CB -0.142 38.553 38.460 0.392 0.000 1.103 195 Y HN 0.155 nan 8.280 nan 0.000 0.522 196 S N 0.330 116.150 115.700 0.200 0.000 2.356 196 S HA -0.186 4.283 4.470 -0.002 0.000 0.223 196 S C 1.736 176.421 174.600 0.141 0.000 1.032 196 S CA 1.982 60.281 58.200 0.165 0.000 1.005 196 S CB -0.168 63.088 63.200 0.092 0.000 0.867 196 S HN 0.406 nan 8.310 nan 0.000 0.449 197 D N 0.432 120.912 120.400 0.134 0.000 2.123 197 D HA -0.080 4.558 4.640 -0.002 0.000 0.196 197 D C 1.575 177.915 176.300 0.067 0.000 0.992 197 D CA 1.054 55.135 54.000 0.134 0.000 0.833 197 D CB -0.600 40.310 40.800 0.184 0.000 0.954 197 D HN 0.491 nan 8.370 nan 0.000 0.455 198 F N 2.008 121.859 119.950 -0.166 0.000 2.069 198 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 198 F C 1.758 177.461 175.800 -0.163 0.000 1.113 198 F CA 1.476 59.201 58.000 -0.459 0.000 1.214 198 F CB -0.313 38.553 39.000 -0.224 0.000 0.978 198 F HN -0.202 nan 8.300 nan 0.000 0.474 199 D N -0.499 119.800 120.400 -0.167 0.000 2.144 199 D HA -0.124 4.514 4.640 -0.002 0.000 0.199 199 D C 2.327 178.483 176.300 -0.241 0.000 0.984 199 D CA 1.766 55.619 54.000 -0.246 0.000 0.834 199 D CB -0.553 40.301 40.800 0.090 0.000 0.955 199 D HN 0.301 nan 8.370 nan 0.000 0.465 200 T N -0.267 114.237 114.554 -0.085 0.000 2.708 200 T HA -0.199 4.150 4.350 -0.002 0.000 0.266 200 T C 1.772 176.436 174.700 -0.059 0.000 1.037 200 T CA 1.029 63.105 62.100 -0.041 0.000 1.146 200 T CB -0.536 68.355 68.868 0.039 0.000 0.865 200 T HN 0.255 nan 8.240 nan 0.000 0.435 201 Y N 1.426 121.614 120.300 -0.186 0.000 2.165 201 Y HA -0.163 4.386 4.550 -0.001 0.000 0.286 201 Y C 2.216 177.983 175.900 -0.222 0.000 1.155 201 Y CA 1.302 59.331 58.100 -0.118 0.000 1.164 201 Y CB -0.288 38.150 38.460 -0.036 0.000 0.978 201 Y HN 0.035 nan 8.280 nan 0.000 0.513 202 M N -0.451 118.885 119.600 -0.440 0.000 2.296 202 M HA -0.149 4.330 4.480 -0.002 0.000 0.265 202 M C 1.910 177.734 176.300 -0.794 0.000 1.064 202 M CA 1.625 56.438 55.300 -0.810 0.000 1.109 202 M CB -1.348 30.179 32.600 -1.789 0.000 1.396 202 M HN 0.254 nan 8.290 nan 0.000 0.430 203 T N 0.171 114.362 114.554 -0.604 0.000 2.904 203 T HA -0.048 4.301 4.350 -0.002 0.000 0.267 203 T C 0.469 175.070 174.700 -0.164 0.000 1.059 203 T CA 0.535 62.480 62.100 -0.257 0.000 1.137 203 T CB -0.139 68.667 68.868 -0.104 0.000 0.879 203 T HN 0.452 nan 8.240 nan 0.000 0.467 204 E N 1.738 121.823 120.200 -0.192 0.000 2.324 204 E HA 0.197 4.546 4.350 -0.002 0.000 0.271 204 E C -0.140 176.325 176.600 -0.225 0.000 1.028 204 E CA -0.407 55.895 56.400 -0.163 0.000 0.890 204 E CB 0.369 29.992 29.700 -0.128 0.000 1.004 204 E HN -0.012 nan 8.360 nan 0.000 0.431 205 L N 1.696 122.820 121.223 -0.165 0.000 3.970 205 L HA -0.278 4.061 4.340 -0.002 0.000 0.425 205 L C 0.051 176.696 176.870 -0.375 0.000 1.162 205 L CA 0.921 55.648 54.840 -0.189 0.000 0.968 205 L CB -2.292 39.683 42.059 -0.140 0.000 1.896 205 L HN 0.596 nan 8.230 nan 0.000 1.006 206 N N 1.360 119.845 118.700 -0.357 0.000 2.458 206 N HA 0.258 4.997 4.740 -0.002 0.000 0.270 206 N C -0.804 174.516 175.510 -0.315 0.000 1.102 206 N CA -1.619 51.202 53.050 -0.382 0.000 0.967 206 N CB 1.224 39.652 38.487 -0.097 0.000 1.078 206 N HN 0.032 nan 8.380 nan 0.000 0.471 207 P HA -0.063 nan 4.420 nan 0.000 0.230 207 P C 1.306 178.563 177.300 -0.072 0.000 1.158 207 P CA 0.369 63.236 63.100 -0.390 0.000 0.769 207 P CB 0.500 31.787 31.700 -0.689 0.000 0.807 208 V N 1.365 121.287 119.914 0.013 0.000 2.282 208 V HA -0.272 3.847 4.120 -0.002 0.000 0.249 208 V C 2.972 179.217 176.094 0.251 0.000 1.057 208 V CA 2.425 64.829 62.300 0.172 0.000 1.032 208 V CB -1.165 30.795 31.823 0.228 0.000 0.645 208 V HN 0.129 nan 8.190 nan 0.000 0.447 209 R N 0.528 121.140 120.500 0.186 0.000 2.091 209 R HA -0.132 4.207 4.340 -0.002 0.000 0.238 209 R C 2.280 178.698 176.300 0.197 0.000 1.136 209 R CA 1.988 58.212 56.100 0.206 0.000 0.959 209 R CB -0.946 29.437 30.300 0.139 0.000 0.856 209 R HN 0.511 nan 8.270 nan 0.000 0.437 210 G N -0.914 107.976 108.800 0.150 0.000 2.408 210 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.217 210 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.217 210 G C 1.331 176.330 174.900 0.166 0.000 1.150 210 G CA 0.734 45.912 45.100 0.129 0.000 0.776 210 G HN 0.516 nan 8.290 nan 0.000 0.542 211 Y N 0.719 121.076 120.300 0.096 0.000 2.163 211 Y HA -0.088 4.461 4.550 -0.001 0.000 0.288 211 Y C 2.783 178.781 175.900 0.165 0.000 1.136 211 Y CA 1.631 59.801 58.100 0.117 0.000 1.147 211 Y CB 0.019 38.566 38.460 0.144 0.000 0.987 211 Y HN 0.052 nan 8.280 nan 0.000 0.509 212 M N 0.854 120.730 119.600 0.460 0.000 2.159 212 M HA -0.200 4.279 4.480 -0.002 0.000 0.263 212 M C 2.202 178.669 176.300 0.279 0.000 1.063 212 M CA 1.595 57.156 55.300 0.434 0.000 1.110 212 M CB -1.086 31.772 32.600 0.430 0.000 1.374 212 M HN 0.314 nan 8.290 nan 0.000 0.411 213 K N 0.615 121.126 120.400 0.186 0.000 2.057 213 K HA -0.201 4.118 4.320 -0.002 0.000 0.207 213 K C 1.800 178.412 176.600 0.019 0.000 1.049 213 K CA 1.420 57.772 56.287 0.108 0.000 0.931 213 K CB -0.342 32.212 32.500 0.090 0.000 0.714 213 K HN 0.383 nan 8.250 nan 0.000 0.440 214 N N 0.970 119.646 118.700 -0.040 0.000 2.069 214 N HA -0.176 4.563 4.740 -0.002 0.000 0.191 214 N C 1.381 176.765 175.510 -0.210 0.000 1.031 214 N CA 1.474 54.449 53.050 -0.126 0.000 0.852 214 N CB 0.069 38.455 38.487 -0.168 0.000 1.018 214 N HN 0.248 nan 8.380 nan 0.000 0.423 215 K N -1.152 119.062 120.400 -0.310 0.000 2.243 215 K HA -0.002 4.317 4.320 -0.002 0.000 0.201 215 K C 0.846 177.008 176.600 -0.730 0.000 1.051 215 K CA 0.788 56.736 56.287 -0.564 0.000 0.970 215 K CB 0.166 32.212 32.500 -0.757 0.000 0.755 215 K HN 0.218 nan 8.250 nan 0.000 0.465 216 F N -0.125 119.781 119.950 -0.074 0.000 2.767 216 F HA 0.273 4.799 4.527 -0.002 0.000 0.323 216 F C 0.633 176.351 175.800 -0.136 0.000 1.091 216 F CA -0.032 57.914 58.000 -0.090 0.000 1.192 216 F CB 1.457 40.440 39.000 -0.028 0.000 1.056 216 F HN 0.024 nan 8.300 nan 0.000 0.571 217 G N 1.156 109.978 108.800 0.035 0.000 2.650 217 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.686 217 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.686 217 G C 0.179 175.099 174.900 0.033 0.000 1.205 217 G CA -0.180 44.918 45.100 -0.004 0.000 0.781 217 G HN 0.130 nan 8.290 nan 0.000 0.648 218 E N 0.493 120.706 120.200 0.022 0.000 2.038 218 E HA -0.031 4.318 4.350 -0.002 0.000 0.195 218 E C 2.610 179.247 176.600 0.061 0.000 1.000 218 E CA 3.209 59.637 56.400 0.047 0.000 0.803 218 E CB -0.903 28.816 29.700 0.031 0.000 0.750 218 E HN 1.248 nan 8.360 nan 0.000 0.448 219 G N 0.380 109.196 108.800 0.026 0.000 2.421 219 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.216 219 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.216 219 G C 1.708 176.646 174.900 0.064 0.000 1.171 219 G CA 0.914 46.036 45.100 0.036 0.000 0.775 219 G HN 0.199 nan 8.290 nan 0.000 0.543 220 R N 0.223 120.702 120.500 -0.035 0.000 2.073 220 R HA -0.063 4.276 4.340 -0.002 0.000 0.234 220 R C 2.906 179.381 176.300 0.292 0.000 1.134 220 R CA 1.402 57.436 56.100 -0.111 0.000 0.952 220 R CB -0.677 29.262 30.300 -0.603 0.000 0.850 220 R HN 0.407 nan 8.270 nan 0.000 0.433 221 S N 1.082 116.933 115.700 0.252 0.000 2.359 221 S HA -0.229 4.239 4.470 -0.002 0.000 0.224 221 S C 1.985 176.799 174.600 0.356 0.000 1.035 221 S CA 1.941 60.349 58.200 0.345 0.000 1.018 221 S CB -0.096 63.255 63.200 0.252 0.000 0.876 221 S HN 0.489 nan 8.310 nan 0.000 0.448 222 E N 1.044 121.396 120.200 0.254 0.000 2.077 222 E HA -0.052 4.297 4.350 -0.002 0.000 0.193 222 E C 1.994 178.746 176.600 0.253 0.000 0.989 222 E CA 1.521 58.049 56.400 0.213 0.000 0.800 222 E CB -0.771 29.019 29.700 0.149 0.000 0.746 222 E HN 0.504 nan 8.360 nan 0.000 0.452 223 A N 0.198 123.223 122.820 0.342 0.000 1.898 223 A HA -0.087 4.232 4.320 -0.002 0.000 0.216 223 A C 2.138 180.013 177.584 0.486 0.000 1.181 223 A CA 1.278 53.583 52.037 0.447 0.000 0.620 223 A CB -1.002 18.343 19.000 0.574 0.000 0.819 223 A HN 0.499 nan 8.150 nan 0.000 0.442 224 F N 0.959 121.157 119.950 0.413 0.000 2.069 224 F HA -0.191 4.335 4.527 -0.002 0.000 0.298 224 F C 2.256 178.028 175.800 -0.047 0.000 1.113 224 F CA 2.089 60.165 58.000 0.126 0.000 1.214 224 F CB -0.551 38.580 39.000 0.219 0.000 0.978 224 F HN 0.034 nan 8.300 nan 0.000 0.474 225 V N 0.785 120.701 119.914 0.002 0.000 2.307 225 V HA -0.293 3.826 4.120 -0.002 0.000 0.245 225 V C 2.109 178.114 176.094 -0.147 0.000 1.045 225 V CA 2.274 64.487 62.300 -0.145 0.000 1.024 225 V CB -0.739 31.147 31.823 0.104 0.000 0.651 225 V HN 0.376 nan 8.190 nan 0.000 0.449 226 N N -0.286 118.400 118.700 -0.024 0.000 2.395 226 N HA -0.048 4.691 4.740 -0.002 0.000 0.175 226 N C 1.095 176.559 175.510 -0.077 0.000 1.029 226 N CA 0.970 54.012 53.050 -0.014 0.000 0.897 226 N CB 0.012 38.532 38.487 0.055 0.000 0.991 226 N HN 0.469 nan 8.380 nan 0.000 0.441 227 D N -1.227 119.123 120.400 -0.084 0.000 2.407 227 D HA 0.095 4.734 4.640 -0.002 0.000 0.208 227 D C 0.785 176.831 176.300 -0.423 0.000 1.083 227 D CA -0.026 53.923 54.000 -0.084 0.000 0.844 227 D CB 0.456 41.397 40.800 0.234 0.000 0.967 227 D HN 0.138 nan 8.370 nan 0.000 0.506 228 F N 0.228 119.634 119.950 -0.906 0.000 2.423 228 F HA 0.238 4.764 4.527 -0.002 0.000 0.269 228 F C 1.637 176.828 175.800 -1.015 0.000 0.880 228 F CA 0.103 57.339 58.000 -1.272 0.000 1.134 228 F CB -0.240 37.614 39.000 -1.910 0.000 1.143 228 F HN -0.278 nan 8.300 nan 0.000 0.802 229 L N -0.346 120.129 121.223 -1.247 0.000 2.017 229 L HA -0.109 4.229 4.340 -0.002 0.000 0.208 229 L C 0.166 176.192 176.870 -1.407 0.000 1.073 229 L CA 1.400 55.299 54.840 -1.568 0.000 0.745 229 L CB -0.414 40.501 42.059 -1.907 0.000 0.894 229 L HN 0.091 nan 8.230 nan 0.000 0.432 230 F N -1.268 118.379 119.950 -0.504 0.000 2.564 230 F HA 0.172 4.698 4.527 -0.002 0.000 0.329 230 F C 1.122 176.716 175.800 -0.344 0.000 1.458 230 F CA -0.729 57.044 58.000 -0.378 0.000 1.117 230 F CB 0.053 38.878 39.000 -0.292 0.000 1.383 230 F HN -0.129 nan 8.300 nan 0.000 0.571 231 S N -1.773 113.688 115.700 -0.399 0.000 2.575 231 S HA -0.010 4.459 4.470 -0.002 0.000 0.215 231 S C 0.935 175.432 174.600 -0.171 0.000 0.966 231 S CA 0.309 58.316 58.200 -0.322 0.000 0.911 231 S CB -0.447 62.484 63.200 -0.448 0.000 0.780 231 S HN 0.360 nan 8.310 nan 0.000 0.514 232 Y N 2.354 122.599 120.300 -0.092 0.000 2.471 232 Y HA 0.424 4.973 4.550 -0.002 0.000 0.286 232 Y C 1.147 177.062 175.900 0.026 0.000 1.188 232 Y CA -1.322 56.761 58.100 -0.028 0.000 1.286 232 Y CB -0.649 37.818 38.460 0.011 0.000 1.072 232 Y HN 0.234 nan 8.280 nan 0.000 0.517 233 K N 0.000 120.487 120.400 0.145 0.000 2.780 233 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 233 K CA 0.000 56.347 56.287 0.100 0.000 0.838 233 K CB 0.000 32.536 32.500 0.060 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543