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 1n36_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.478 176.300 0.296 0.000 2.045 5 D CA 0.000 54.016 54.000 0.027 0.000 0.868 5 D CB 0.000 40.745 40.800 -0.092 0.000 0.688 6 F N 1.762 121.718 119.950 0.011 0.000 2.449 6 F HA 0.401 4.928 4.527 0.000 0.000 0.342 6 F C 0.474 176.282 175.800 0.014 0.000 1.127 6 F CA -1.040 56.969 58.000 0.014 0.000 0.975 6 F CB 2.477 41.489 39.000 0.020 0.000 1.146 6 F HN -0.230 nan 8.300 nan 0.000 0.444 7 E N 3.986 124.288 120.200 0.170 0.000 2.313 7 E HA 0.213 4.563 4.350 0.000 0.000 0.272 7 E C -0.901 175.739 176.600 0.066 0.000 1.038 7 E CA -0.469 55.986 56.400 0.091 0.000 0.863 7 E CB 1.317 31.047 29.700 0.050 0.000 1.060 7 E HN 0.776 nan 8.360 nan 0.000 0.402 8 E N 3.306 123.541 120.200 0.059 0.000 2.281 8 E HA 0.536 4.886 4.350 0.000 0.000 0.262 8 E C -1.107 175.510 176.600 0.028 0.000 0.933 8 E CA -1.088 55.339 56.400 0.046 0.000 0.809 8 E CB 2.127 31.868 29.700 0.067 0.000 1.242 8 E HN 0.262 nan 8.360 nan 0.000 0.418 9 K N 1.534 121.946 120.400 0.021 0.000 2.569 9 K HA 0.216 4.536 4.320 0.000 0.000 0.259 9 K C -1.230 175.379 176.600 0.015 0.000 0.932 9 K CA -0.903 55.392 56.287 0.013 0.000 0.833 9 K CB 1.513 34.013 32.500 0.001 0.000 1.340 9 K HN 0.684 nan 8.250 nan 0.000 0.429 10 M N 4.479 124.090 119.600 0.018 0.000 2.233 10 M HA 0.284 4.764 4.480 0.000 0.000 0.355 10 M C -0.015 176.289 176.300 0.007 0.000 1.191 10 M CA -0.304 55.011 55.300 0.024 0.000 1.101 10 M CB 0.022 32.641 32.600 0.033 0.000 1.592 10 M HN 0.566 nan 8.290 nan 0.000 0.461 11 I N 2.893 123.462 120.570 -0.001 0.000 3.081 11 I HA 0.274 4.444 4.170 0.000 0.000 0.274 11 I C 0.481 176.588 176.117 -0.018 0.000 1.178 11 I CA 0.694 61.978 61.300 -0.026 0.000 1.460 11 I CB -0.713 37.249 38.000 -0.064 0.000 1.137 11 I HN 0.768 nan 8.210 nan 0.000 0.443 12 L N 0.158 121.384 121.223 0.005 0.000 3.055 12 L HA 0.505 4.845 4.340 0.000 0.000 0.260 12 L C -1.636 175.279 176.870 0.074 0.000 0.986 12 L CA -1.457 53.396 54.840 0.022 0.000 1.009 12 L CB 0.791 42.843 42.059 -0.011 0.000 1.508 12 L HN 0.038 nan 8.230 nan 0.000 0.407 13 I N -0.677 119.952 120.570 0.097 0.000 2.894 13 I HA 0.946 5.116 4.170 0.000 0.000 0.302 13 I C -0.325 175.896 176.117 0.174 0.000 1.188 13 I CA -0.667 60.733 61.300 0.165 0.000 1.014 13 I CB 2.225 40.315 38.000 0.150 0.000 1.242 13 I HN 0.947 nan 8.210 nan 0.000 0.430 14 R N 2.172 122.812 120.500 0.234 0.000 2.836 14 R HA 0.701 5.041 4.340 0.000 0.000 0.269 14 R C 0.292 176.711 176.300 0.197 0.000 1.010 14 R CA -1.026 55.188 56.100 0.189 0.000 0.930 14 R CB 1.733 32.114 30.300 0.136 0.000 1.218 14 R HN 0.714 nan 8.270 nan 0.000 0.473 15 R N 0.737 121.312 120.500 0.124 0.000 2.070 15 R HA -0.049 4.291 4.340 0.000 0.000 0.233 15 R C -0.010 176.238 176.300 -0.087 0.000 1.137 15 R CA 2.178 58.311 56.100 0.056 0.000 0.945 15 R CB -0.491 29.852 30.300 0.071 0.000 0.845 15 R HN 0.860 nan 8.270 nan 0.000 0.430 16 T N -2.382 112.127 114.554 -0.075 0.000 0.541 16 T HA -0.057 4.293 4.350 0.000 0.000 0.774 16 T C -0.578 173.952 174.700 -0.283 0.000 0.992 16 T CA 0.786 62.813 62.100 -0.122 0.000 4.077 16 T CB -0.966 67.863 68.868 -0.066 0.000 2.303 16 T HN 0.971 nan 8.240 nan 0.000 0.398 17 A N 1.255 123.918 122.820 -0.263 0.000 2.457 17 A HA 0.865 5.185 4.320 0.000 0.000 0.305 17 A C -0.530 176.916 177.584 -0.230 0.000 1.110 17 A CA 0.443 52.244 52.037 -0.393 0.000 0.616 17 A CB 1.324 20.029 19.000 -0.491 0.000 1.371 17 A HN 1.338 nan 8.150 nan 0.000 0.525 18 R N -0.345 120.020 120.500 -0.226 0.000 2.907 18 R HA 0.440 4.780 4.340 0.000 0.000 0.246 18 R C -2.091 174.147 176.300 -0.104 0.000 1.082 18 R CA -0.694 55.334 56.100 -0.121 0.000 1.003 18 R CB 0.851 31.106 30.300 -0.076 0.000 1.261 18 R HN 0.685 nan 8.270 nan 0.000 0.474 19 M N 2.727 122.286 119.600 -0.069 0.000 2.264 19 M HA 0.413 4.893 4.480 0.000 0.000 0.352 19 M C -0.778 175.510 176.300 -0.021 0.000 1.173 19 M CA -0.296 54.977 55.300 -0.046 0.000 1.075 19 M CB 1.502 34.077 32.600 -0.042 0.000 1.621 19 M HN 0.522 nan 8.290 nan 0.000 0.457 20 Q N 2.095 121.892 119.800 -0.005 0.000 2.309 20 Q HA 0.506 4.846 4.340 0.000 0.000 0.254 20 Q C -1.131 174.875 176.000 0.011 0.000 0.938 20 Q CA -0.346 55.461 55.803 0.005 0.000 0.789 20 Q CB 1.823 30.569 28.738 0.013 0.000 1.313 20 Q HN 0.904 nan 8.270 nan 0.000 0.438 21 A N 2.428 125.253 122.820 0.007 0.000 1.690 21 A HA 0.065 4.385 4.320 0.000 0.000 0.343 21 A C 0.943 178.535 177.584 0.013 0.000 0.798 21 A CA 1.530 53.572 52.037 0.009 0.000 1.556 21 A CB -1.315 17.690 19.000 0.009 0.000 0.630 21 A HN 1.681 nan 8.150 nan 0.000 0.184 22 G N 1.304 110.112 108.800 0.013 0.000 2.330 22 G HA2 0.503 4.463 3.960 0.000 0.000 0.239 22 G HA3 0.503 4.463 3.960 0.000 0.000 0.239 22 G C 1.348 176.263 174.900 0.026 0.000 0.818 22 G CA 1.120 46.230 45.100 0.017 0.000 1.189 22 G HN 3.335 nan 8.290 nan 0.000 0.337 23 G N 1.394 110.213 108.800 0.031 0.000 2.764 23 G HA2 0.439 4.399 3.960 0.000 0.000 0.678 23 G HA3 0.439 4.399 3.960 0.000 0.000 0.678 23 G C -0.381 174.555 174.900 0.059 0.000 1.341 23 G CA -0.462 44.670 45.100 0.053 0.000 0.836 23 G HN 1.108 nan 8.290 nan 0.000 0.632 24 R N 2.101 122.662 120.500 0.101 0.000 2.297 24 R HA 0.581 4.921 4.340 0.000 0.000 0.308 24 R C 0.322 176.749 176.300 0.211 0.000 1.029 24 R CA -0.616 55.521 56.100 0.063 0.000 0.929 24 R CB 1.148 31.445 30.300 -0.005 0.000 1.046 24 R HN 0.542 nan 8.270 nan 0.000 0.461 25 R N 1.588 122.150 120.500 0.104 0.000 2.607 25 R HA 0.559 4.899 4.340 0.000 0.000 0.261 25 R C -0.091 176.367 176.300 0.263 0.000 1.051 25 R CA -0.523 55.719 56.100 0.236 0.000 1.110 25 R CB 0.562 30.919 30.300 0.095 0.000 1.158 25 R HN 0.358 nan 8.270 nan 0.000 0.543 26 F N -0.826 119.065 119.950 -0.100 0.000 2.849 26 F HA 0.621 5.148 4.527 0.000 0.000 0.341 26 F C 0.233 175.891 175.800 -0.238 0.000 1.185 26 F CA -0.798 57.080 58.000 -0.202 0.000 1.007 26 F CB 1.199 40.016 39.000 -0.305 0.000 1.454 26 F HN 0.267 nan 8.300 nan 0.000 0.518 27 R N -0.732 119.643 120.500 -0.208 0.000 2.780 27 R HA 0.569 4.909 4.340 0.000 0.000 0.280 27 R C -2.286 173.661 176.300 -0.589 0.000 1.016 27 R CA -0.897 55.054 56.100 -0.247 0.000 0.854 27 R CB 1.634 31.893 30.300 -0.068 0.000 1.293 27 R HN 0.370 nan 8.270 nan 0.000 0.483 28 F N -0.595 119.403 119.950 0.080 0.000 2.591 28 F HA 0.609 5.136 4.527 0.000 0.000 0.309 28 F C 0.438 176.265 175.800 0.045 0.000 1.098 28 F CA -0.794 57.256 58.000 0.082 0.000 0.937 28 F CB 2.510 41.556 39.000 0.076 0.000 1.250 28 F HN 0.568 nan 8.300 nan 0.000 0.447 29 G N 0.856 109.825 108.800 0.282 0.000 2.372 29 G HA2 0.685 4.645 3.960 0.000 0.000 0.323 29 G HA3 0.685 4.645 3.960 0.000 0.000 0.323 29 G C -1.548 173.571 174.900 0.366 0.000 1.152 29 G CA -0.808 44.447 45.100 0.259 0.000 0.906 29 G HN 0.886 nan 8.290 nan 0.000 0.460 30 A N 2.814 125.779 122.820 0.241 0.000 2.353 30 A HA 0.694 5.014 4.320 0.000 0.000 0.299 30 A C -0.777 177.037 177.584 0.383 0.000 1.089 30 A CA -0.516 51.678 52.037 0.261 0.000 0.736 30 A CB 1.223 20.302 19.000 0.131 0.000 1.195 30 A HN 0.666 nan 8.150 nan 0.000 0.447 31 L N 3.855 125.262 121.223 0.308 0.000 2.287 31 L HA 0.617 4.957 4.340 0.000 0.000 0.287 31 L C -0.980 175.945 176.870 0.092 0.000 1.022 31 L CA -0.564 54.399 54.840 0.205 0.000 0.814 31 L CB 1.531 43.592 42.059 0.002 0.000 1.217 31 L HN 0.525 nan 8.230 nan 0.000 0.420 32 V N 4.454 124.420 119.914 0.087 0.000 2.960 32 V HA 0.446 4.566 4.120 0.000 0.000 0.315 32 V C 0.547 176.657 176.094 0.028 0.000 1.087 32 V CA -0.581 61.752 62.300 0.056 0.000 0.982 32 V CB 2.112 33.982 31.823 0.078 0.000 1.039 32 V HN 0.605 nan 8.190 nan 0.000 0.437 33 V N 0.339 120.259 119.914 0.009 0.000 2.868 33 V HA 0.295 4.415 4.120 0.000 0.000 0.227 33 V C 0.273 176.357 176.094 -0.017 0.000 1.136 33 V CA 0.213 62.504 62.300 -0.015 0.000 1.206 33 V CB -0.071 31.732 31.823 -0.035 0.000 0.997 33 V HN 0.824 nan 8.190 nan 0.000 0.505 34 V N 1.296 121.198 119.914 -0.020 0.000 3.699 34 V HA 0.148 4.268 4.120 0.000 0.000 0.464 34 V C 0.065 176.065 176.094 -0.157 0.000 0.681 34 V CA 0.383 62.662 62.300 -0.035 0.000 1.940 34 V CB -2.125 29.715 31.823 0.027 0.000 2.368 34 V HN 1.028 nan 8.190 nan 0.000 0.496 35 G N 2.350 111.038 108.800 -0.188 0.000 2.694 35 G HA2 0.786 4.746 3.960 0.000 0.000 0.290 35 G HA3 0.786 4.746 3.960 0.000 0.000 0.290 35 G C -0.142 174.590 174.900 -0.279 0.000 1.386 35 G CA 0.004 44.928 45.100 -0.294 0.000 0.872 35 G HN 0.884 nan 8.290 nan 0.000 0.475 36 D N -1.747 118.479 120.400 -0.289 0.000 2.342 36 D HA 0.086 4.726 4.640 0.000 0.000 0.221 36 D C 1.135 177.421 176.300 -0.023 0.000 1.101 36 D CA -0.643 53.302 54.000 -0.092 0.000 0.837 36 D CB 0.194 40.986 40.800 -0.013 0.000 0.938 36 D HN 0.456 nan 8.370 nan 0.000 0.508 37 R N -1.493 118.979 120.500 -0.046 0.000 3.913 37 R HA -0.270 4.070 4.340 0.000 0.000 0.308 37 R C 0.568 176.861 176.300 -0.011 0.000 1.225 37 R CA 1.284 57.370 56.100 -0.023 0.000 0.869 37 R CB -1.552 28.745 30.300 -0.005 0.000 1.266 37 R HN 0.263 nan 8.270 nan 0.000 0.534 38 Q N -1.284 118.507 119.800 -0.015 0.000 2.127 38 Q HA 0.265 4.605 4.340 0.000 0.000 0.222 38 Q C 0.858 176.853 176.000 -0.007 0.000 0.794 38 Q CA 0.807 56.611 55.803 0.001 0.000 1.010 38 Q CB 1.649 30.404 28.738 0.028 0.000 1.170 38 Q HN 0.410 nan 8.270 nan 0.000 0.479 39 G N 0.364 109.146 108.800 -0.029 0.000 2.205 39 G HA2 -0.171 3.789 3.960 0.000 0.000 0.180 39 G HA3 -0.171 3.789 3.960 0.000 0.000 0.180 39 G C -0.219 174.655 174.900 -0.043 0.000 1.004 39 G CA -0.447 44.636 45.100 -0.029 0.000 0.670 39 G HN 0.147 nan 8.290 nan 0.000 0.496 40 R N -0.258 120.195 120.500 -0.079 0.000 2.621 40 R HA 0.726 5.066 4.340 0.000 0.000 0.292 40 R C -0.624 175.567 176.300 -0.181 0.000 0.969 40 R CA -0.716 55.317 56.100 -0.111 0.000 0.887 40 R CB 2.828 33.058 30.300 -0.116 0.000 1.180 40 R HN 0.169 nan 8.270 nan 0.000 0.450 41 V N 0.221 120.047 119.914 -0.147 0.000 3.040 41 V HA 0.822 4.942 4.120 0.000 0.000 0.312 41 V C 0.173 176.190 176.094 -0.128 0.000 1.115 41 V CA -1.022 61.185 62.300 -0.155 0.000 0.998 41 V CB 2.212 33.975 31.823 -0.100 0.000 1.042 41 V HN 0.928 nan 8.190 nan 0.000 0.433 42 G N 1.198 109.926 108.800 -0.121 0.000 2.569 42 G HA2 0.781 4.741 3.960 0.000 0.000 0.300 42 G HA3 0.781 4.741 3.960 0.000 0.000 0.300 42 G C -1.677 173.207 174.900 -0.027 0.000 1.269 42 G CA -0.713 44.353 45.100 -0.056 0.000 0.959 42 G HN 0.776 nan 8.290 nan 0.000 0.478 43 L N 0.750 121.983 121.223 0.016 0.000 2.795 43 L HA 0.656 4.996 4.340 0.000 0.000 0.260 43 L C -0.803 176.112 176.870 0.076 0.000 0.935 43 L CA -0.187 54.665 54.840 0.020 0.000 0.985 43 L CB 1.156 43.212 42.059 -0.005 0.000 1.433 43 L HN 1.039 nan 8.230 nan 0.000 0.447 44 G N 3.492 112.347 108.800 0.091 0.000 2.682 44 G HA2 0.598 4.559 3.960 0.000 0.000 0.300 44 G HA3 0.598 4.559 3.960 0.000 0.000 0.300 44 G C -2.299 172.707 174.900 0.177 0.000 1.391 44 G CA -0.426 44.761 45.100 0.145 0.000 0.990 44 G HN 0.402 nan 8.290 nan 0.000 0.501 45 F N 2.570 122.499 119.950 -0.035 0.000 2.434 45 F HA 0.738 5.265 4.527 0.000 0.000 0.355 45 F C 0.167 175.917 175.800 -0.084 0.000 1.115 45 F CA -1.270 56.699 58.000 -0.052 0.000 1.010 45 F CB 1.545 40.495 39.000 -0.083 0.000 1.234 45 F HN 0.640 nan 8.300 nan 0.000 0.439 46 G N 4.376 112.970 108.800 -0.344 0.000 2.432 46 G HA2 0.625 4.585 3.960 0.000 0.000 0.331 46 G HA3 0.625 4.585 3.960 0.000 0.000 0.331 46 G C -1.638 173.009 174.900 -0.423 0.000 1.170 46 G CA -0.938 43.961 45.100 -0.335 0.000 0.943 46 G HN 0.455 nan 8.290 nan 0.000 0.483 47 K N -0.181 120.045 120.400 -0.290 0.000 2.324 47 K HA 0.822 5.142 4.320 0.000 0.000 0.253 47 K C -0.364 176.239 176.600 0.004 0.000 0.932 47 K CA -0.376 55.807 56.287 -0.173 0.000 0.799 47 K CB 2.385 34.761 32.500 -0.207 0.000 1.154 47 K HN 0.823 nan 8.250 nan 0.000 0.425 48 A N 2.122 124.991 122.820 0.081 0.000 2.604 48 A HA 0.532 4.852 4.320 0.000 0.000 0.295 48 A C -2.355 175.356 177.584 0.211 0.000 1.067 48 A CA -1.402 50.706 52.037 0.118 0.000 0.683 48 A CB 1.014 20.075 19.000 0.102 0.000 1.281 48 A HN 0.539 nan 8.150 nan 0.000 0.407 49 P HA -0.037 nan 4.420 nan 0.000 0.247 49 P C -0.096 177.450 177.300 0.410 0.000 1.215 49 P CA 1.498 64.748 63.100 0.251 0.000 0.752 49 P CB 0.069 31.858 31.700 0.148 0.000 0.927 50 E N -1.817 118.593 120.200 0.350 0.000 2.451 50 E HA 0.169 4.519 4.350 0.000 0.000 0.295 50 E C 0.774 177.195 176.600 -0.298 0.000 0.966 50 E CA -0.487 55.889 56.400 -0.040 0.000 0.808 50 E CB 0.665 30.340 29.700 -0.042 0.000 1.242 50 E HN -0.325 nan 8.360 nan 0.000 0.412 51 V N 4.250 123.623 119.914 -0.901 0.000 2.230 51 V HA -0.272 3.848 4.120 0.000 0.000 0.256 51 V C -1.010 174.972 176.094 -0.188 0.000 1.064 51 V CA 2.478 64.485 62.300 -0.489 0.000 1.050 51 V CB -1.800 29.732 31.823 -0.485 0.000 0.666 51 V HN 0.676 nan 8.190 nan 0.000 0.457 52 P HA -0.208 nan 4.420 nan 0.000 0.205 52 P C 2.085 179.363 177.300 -0.036 0.000 1.164 52 P CA 1.594 64.646 63.100 -0.080 0.000 0.938 52 P CB -0.229 31.423 31.700 -0.079 0.000 0.777 53 L N -1.607 119.600 121.223 -0.028 0.000 2.151 53 L HA -0.319 4.021 4.340 0.000 0.000 0.215 53 L C 2.218 179.107 176.870 0.033 0.000 1.084 53 L CA 1.755 56.598 54.840 0.006 0.000 0.764 53 L CB -0.909 41.159 42.059 0.015 0.000 0.891 53 L HN -0.023 nan 8.230 nan 0.000 0.435 54 A N -0.496 122.343 122.820 0.032 0.000 1.841 54 A HA -0.220 4.100 4.320 0.000 0.000 0.216 54 A C 2.206 179.827 177.584 0.063 0.000 1.199 54 A CA 2.507 54.581 52.037 0.062 0.000 0.621 54 A CB -1.183 17.871 19.000 0.089 0.000 0.835 54 A HN 0.366 nan 8.150 nan 0.000 0.445 55 V N -2.115 117.828 119.914 0.049 0.000 2.223 55 V HA -0.371 3.749 4.120 0.000 0.000 0.246 55 V C 2.268 178.409 176.094 0.079 0.000 1.045 55 V CA 2.645 64.984 62.300 0.064 0.000 1.004 55 V CB -1.663 30.186 31.823 0.043 0.000 0.641 55 V HN 0.472 nan 8.190 nan 0.000 0.457 56 Q N 0.515 120.350 119.800 0.058 0.000 2.290 56 Q HA -0.255 4.085 4.340 0.000 0.000 0.211 56 Q C 2.251 178.307 176.000 0.094 0.000 0.991 56 Q CA 2.483 58.324 55.803 0.064 0.000 0.893 56 Q CB -0.742 28.015 28.738 0.032 0.000 0.913 56 Q HN 0.839 nan 8.270 nan 0.000 0.428 57 K N -1.231 119.232 120.400 0.104 0.000 2.211 57 K HA -0.042 4.278 4.320 0.000 0.000 0.203 57 K C 1.677 178.426 176.600 0.248 0.000 1.050 57 K CA 0.997 57.370 56.287 0.144 0.000 0.945 57 K CB -0.067 32.519 32.500 0.144 0.000 0.732 57 K HN 0.224 nan 8.250 nan 0.000 0.451 58 A N 0.503 123.466 122.820 0.238 0.000 1.898 58 A HA 0.052 4.372 4.320 0.000 0.000 0.214 58 A C 2.327 180.059 177.584 0.246 0.000 1.183 58 A CA 1.288 53.501 52.037 0.294 0.000 0.622 58 A CB -1.037 18.068 19.000 0.175 0.000 0.824 58 A HN 0.476 nan 8.150 nan 0.000 0.444 59 G N -0.959 107.950 108.800 0.181 0.000 2.503 59 G HA2 -0.342 3.618 3.960 0.000 0.000 0.221 59 G HA3 -0.342 3.618 3.960 0.000 0.000 0.221 59 G C 1.498 176.524 174.900 0.209 0.000 1.131 59 G CA 1.494 46.692 45.100 0.163 0.000 0.756 59 G HN 0.543 nan 8.290 nan 0.000 0.572 60 Y N 0.939 121.258 120.300 0.032 0.000 2.060 60 Y HA -0.146 4.404 4.550 0.000 0.000 0.276 60 Y C 2.656 178.559 175.900 0.005 0.000 1.127 60 Y CA 1.113 59.189 58.100 -0.039 0.000 1.104 60 Y CB -1.195 37.159 38.460 -0.176 0.000 0.983 60 Y HN 0.279 nan 8.280 nan 0.000 0.483 61 Y N 0.482 120.675 120.300 -0.179 0.000 2.173 61 Y HA -0.314 4.236 4.550 0.000 0.000 0.282 61 Y C 2.752 178.601 175.900 -0.086 0.000 1.192 61 Y CA 1.657 59.607 58.100 -0.251 0.000 1.176 61 Y CB -1.371 37.021 38.460 -0.113 0.000 0.969 61 Y HN 0.280 nan 8.280 nan 0.000 0.519 62 A N 0.643 123.568 122.820 0.174 0.000 1.829 62 A HA -0.251 4.069 4.320 0.000 0.000 0.216 62 A C 2.320 179.967 177.584 0.104 0.000 1.207 62 A CA 2.080 54.195 52.037 0.130 0.000 0.622 62 A CB -0.823 18.254 19.000 0.129 0.000 0.846 62 A HN 0.422 nan 8.150 nan 0.000 0.447 63 R N -0.492 120.093 120.500 0.142 0.000 2.185 63 R HA -0.105 4.235 4.340 0.000 0.000 0.247 63 R C 0.126 176.504 176.300 0.131 0.000 1.159 63 R CA 0.782 56.989 56.100 0.178 0.000 0.988 63 R CB -0.400 30.050 30.300 0.251 0.000 0.871 63 R HN 0.376 nan 8.270 nan 0.000 0.458 64 R N 1.761 122.307 120.500 0.077 0.000 2.438 64 R HA 0.035 4.375 4.340 0.000 0.000 0.287 64 R C 0.004 176.329 176.300 0.042 0.000 1.077 64 R CA -0.353 55.765 56.100 0.031 0.000 1.034 64 R CB -0.027 30.222 30.300 -0.085 0.000 0.993 64 R HN 0.189 nan 8.270 nan 0.000 0.459 65 N N 1.373 120.097 118.700 0.040 0.000 2.729 65 N HA -0.141 4.599 4.740 0.000 0.000 0.259 65 N C -0.802 174.726 175.510 0.030 0.000 1.119 65 N CA 0.353 53.423 53.050 0.034 0.000 0.679 65 N CB -0.224 38.284 38.487 0.035 0.000 0.892 65 N HN 0.484 nan 8.380 nan 0.000 0.558 66 M N 0.127 119.743 119.600 0.026 0.000 2.513 66 M HA 0.724 5.204 4.480 0.000 0.000 0.250 66 M C 0.508 176.804 176.300 -0.005 0.000 1.145 66 M CA -0.854 54.446 55.300 0.001 0.000 0.948 66 M CB 0.920 33.523 32.600 0.005 0.000 1.405 66 M HN 0.375 nan 8.290 nan 0.000 0.546 67 V N -1.141 118.759 119.914 -0.024 0.000 2.882 67 V HA 0.434 4.554 4.120 0.000 0.000 0.295 67 V C -1.132 174.947 176.094 -0.025 0.000 1.273 67 V CA -1.058 61.231 62.300 -0.018 0.000 0.949 67 V CB 1.659 33.470 31.823 -0.020 0.000 1.071 67 V HN 0.695 nan 8.190 nan 0.000 0.432 68 E N 2.330 122.524 120.200 -0.010 0.000 2.180 68 E HA 0.586 4.936 4.350 0.000 0.000 0.283 68 E C -0.480 176.112 176.600 -0.012 0.000 1.061 68 E CA -0.013 56.382 56.400 -0.008 0.000 0.861 68 E CB 1.475 31.178 29.700 0.006 0.000 1.056 68 E HN 0.716 nan 8.360 nan 0.000 0.407 69 V N 6.086 125.988 119.914 -0.019 0.000 2.398 69 V HA 0.317 4.437 4.120 0.000 0.000 0.286 69 V C -2.105 173.981 176.094 -0.013 0.000 1.026 69 V CA -2.103 60.183 62.300 -0.022 0.000 0.868 69 V CB 1.700 33.504 31.823 -0.033 0.000 0.982 69 V HN 0.576 nan 8.190 nan 0.000 0.443 70 P HA 0.175 nan 4.420 nan 0.000 0.238 70 P C 0.710 178.009 177.300 -0.002 0.000 1.729 70 P CA 0.062 63.163 63.100 0.002 0.000 1.055 70 P CB -0.180 31.527 31.700 0.012 0.000 1.980 71 L N 0.206 121.426 121.223 -0.005 0.000 3.327 71 L HA -0.110 4.230 4.340 0.000 0.000 0.271 71 L C 1.364 178.234 176.870 0.000 0.000 1.182 71 L CA 0.434 55.270 54.840 -0.006 0.000 0.964 71 L CB -0.844 41.212 42.059 -0.006 0.000 1.300 71 L HN 0.360 nan 8.230 nan 0.000 0.416 72 Q N 2.716 122.518 119.800 0.005 0.000 2.413 72 Q HA -0.210 4.130 4.340 0.000 0.000 0.298 72 Q C 0.814 176.819 176.000 0.008 0.000 1.186 72 Q CA 0.774 56.583 55.803 0.010 0.000 1.014 72 Q CB -0.359 28.389 28.738 0.017 0.000 1.130 72 Q HN 0.629 nan 8.270 nan 0.000 0.410 73 N N 2.604 121.308 118.700 0.007 0.000 2.828 73 N HA -0.250 4.490 4.740 0.000 0.000 0.248 73 N C 0.365 175.877 175.510 0.003 0.000 1.044 73 N CA 0.726 53.779 53.050 0.005 0.000 0.851 73 N CB -0.962 37.529 38.487 0.007 0.000 1.136 73 N HN 0.935 nan 8.380 nan 0.000 0.572 74 G N -0.863 107.937 108.800 0.000 0.000 2.165 74 G HA2 -0.166 3.794 3.960 0.000 0.000 0.226 74 G HA3 -0.166 3.794 3.960 0.000 0.000 0.226 74 G C -0.151 174.746 174.900 -0.005 0.000 1.035 74 G CA 1.032 46.130 45.100 -0.003 0.000 0.744 74 G HN 0.875 nan 8.290 nan 0.000 0.501 75 T N -0.800 113.751 114.554 -0.006 0.000 2.827 75 T HA 0.520 4.870 4.350 0.000 0.000 0.328 75 T C 0.197 174.890 174.700 -0.010 0.000 1.598 75 T CA -0.120 61.974 62.100 -0.009 0.000 1.043 75 T CB 0.812 69.678 68.868 -0.003 0.000 1.447 75 T HN 1.331 nan 8.240 nan 0.000 0.491 76 I N 2.445 123.002 120.570 -0.021 0.000 2.692 76 I HA 0.393 4.563 4.170 0.000 0.000 0.284 76 I C -1.444 174.668 176.117 -0.008 0.000 1.159 76 I CA -1.683 59.596 61.300 -0.034 0.000 1.423 76 I CB 0.630 38.589 38.000 -0.068 0.000 1.380 76 I HN 0.422 nan 8.210 nan 0.000 0.580 77 P HA -0.024 nan 4.420 nan 0.000 0.249 77 P C -0.502 176.905 177.300 0.178 0.000 1.229 77 P CA 0.816 63.965 63.100 0.082 0.000 0.788 77 P CB -0.287 31.479 31.700 0.110 0.000 1.072 78 H N -2.568 116.501 119.070 -0.000 0.000 3.319 78 H HA 0.301 4.857 4.556 0.000 0.000 0.315 78 H C -0.908 174.421 175.328 0.001 0.000 1.434 78 H CA -1.090 54.959 56.048 0.001 0.000 1.602 78 H CB -0.544 29.219 29.762 0.001 0.000 2.265 78 H HN -0.265 nan 8.280 nan 0.000 0.368 79 E N 3.432 123.658 120.200 0.044 0.000 2.739 79 E HA 0.223 4.573 4.350 0.000 0.000 0.278 79 E C 0.292 176.894 176.600 0.004 0.000 0.978 79 E CA 1.254 57.656 56.400 0.004 0.000 0.978 79 E CB 0.422 30.142 29.700 0.033 0.000 0.982 79 E HN 0.757 nan 8.360 nan 0.000 0.469 80 I N -3.612 116.942 120.570 -0.027 0.000 3.395 80 I HA 0.605 4.776 4.170 0.000 0.000 0.318 80 I C -1.286 174.830 176.117 -0.001 0.000 1.262 80 I CA -1.456 59.839 61.300 -0.008 0.000 0.910 80 I CB 2.092 40.059 38.000 -0.055 0.000 1.329 80 I HN 0.422 nan 8.210 nan 0.000 0.485 81 E N 0.948 121.155 120.200 0.011 0.000 2.317 81 E HA 0.526 4.876 4.350 0.000 0.000 0.270 81 E C -1.669 174.947 176.600 0.028 0.000 0.899 81 E CA -0.667 55.743 56.400 0.017 0.000 0.814 81 E CB 2.710 32.423 29.700 0.022 0.000 1.296 81 E HN 0.393 nan 8.360 nan 0.000 0.404 82 V N 2.786 122.719 119.914 0.032 0.000 2.406 82 V HA 0.140 4.260 4.120 0.000 0.000 0.272 82 V C 0.167 176.312 176.094 0.085 0.000 1.043 82 V CA -0.265 62.070 62.300 0.057 0.000 0.915 82 V CB 1.319 33.173 31.823 0.051 0.000 0.988 82 V HN 0.687 nan 8.190 nan 0.000 0.466 83 E N 4.992 125.247 120.200 0.092 0.000 2.206 83 E HA 0.229 4.579 4.350 0.000 0.000 0.244 83 E C -1.042 175.631 176.600 0.121 0.000 1.055 83 E CA -0.468 55.983 56.400 0.084 0.000 0.970 83 E CB 0.261 29.985 29.700 0.040 0.000 1.256 83 E HN 0.566 nan 8.360 nan 0.000 0.456 84 F N 4.365 124.318 119.950 0.005 0.000 2.303 84 F HA 0.469 4.996 4.527 0.000 0.000 0.368 84 F C 0.767 176.573 175.800 0.009 0.000 1.105 84 F CA 0.752 58.757 58.000 0.008 0.000 1.153 84 F CB 0.254 39.269 39.000 0.026 0.000 1.362 84 F HN 0.617 nan 8.300 nan 0.000 0.511 85 G N 3.650 112.231 108.800 -0.364 0.000 2.509 85 G HA2 -0.254 3.706 3.960 0.000 0.000 0.259 85 G HA3 -0.254 3.706 3.960 0.000 0.000 0.259 85 G C 0.718 175.569 174.900 -0.082 0.000 1.169 85 G CA 0.082 45.021 45.100 -0.269 0.000 0.953 85 G HN 1.243 nan 8.290 nan 0.000 0.563 86 A N -0.404 122.400 122.820 -0.027 0.000 2.147 86 A HA 0.626 4.946 4.320 0.000 0.000 0.211 86 A C 1.558 179.160 177.584 0.030 0.000 1.160 86 A CA 1.750 53.785 52.037 -0.003 0.000 0.781 86 A CB -0.179 18.819 19.000 -0.004 0.000 0.842 86 A HN 1.517 nan 8.150 nan 0.000 0.475 87 S N 0.726 116.470 115.700 0.073 0.000 2.549 87 S HA 0.358 4.828 4.470 0.000 0.000 0.279 87 S C -0.052 174.610 174.600 0.104 0.000 1.321 87 S CA -0.098 58.163 58.200 0.101 0.000 1.054 87 S CB 0.687 63.988 63.200 0.168 0.000 0.899 87 S HN 0.497 nan 8.310 nan 0.000 0.497 88 K N 2.689 123.130 120.400 0.067 0.000 2.464 88 K HA 0.569 4.889 4.320 0.000 0.000 0.253 88 K C -1.770 174.853 176.600 0.038 0.000 0.933 88 K CA -0.665 55.655 56.287 0.055 0.000 0.801 88 K CB 1.175 33.696 32.500 0.034 0.000 1.271 88 K HN 0.469 nan 8.250 nan 0.000 0.430 89 I N 4.757 125.347 120.570 0.032 0.000 2.569 89 I HA 0.318 4.488 4.170 0.000 0.000 0.290 89 I C -1.369 174.751 176.117 0.005 0.000 1.088 89 I CA -0.756 60.551 61.300 0.012 0.000 1.047 89 I CB 2.002 40.002 38.000 0.001 0.000 1.237 89 I HN 0.498 nan 8.210 nan 0.000 0.421 90 V N 6.305 126.218 119.914 -0.002 0.000 2.448 90 V HA 0.643 4.763 4.120 0.000 0.000 0.295 90 V C -0.856 175.230 176.094 -0.014 0.000 1.025 90 V CA -0.707 61.590 62.300 -0.005 0.000 0.859 90 V CB 1.685 33.508 31.823 0.000 0.000 0.988 90 V HN 0.534 nan 8.190 nan 0.000 0.431 91 L N 4.097 125.306 121.223 -0.023 0.000 2.287 91 L HA 0.658 4.998 4.340 0.000 0.000 0.287 91 L C -0.125 176.729 176.870 -0.027 0.000 1.022 91 L CA -0.502 54.318 54.840 -0.033 0.000 0.814 91 L CB 1.705 43.731 42.059 -0.055 0.000 1.217 91 L HN 0.671 nan 8.230 nan 0.000 0.420 92 K N 6.330 126.719 120.400 -0.018 0.000 2.235 92 K HA 0.440 4.760 4.320 0.000 0.000 0.266 92 K C -2.519 174.075 176.600 -0.010 0.000 0.980 92 K CA -2.068 54.214 56.287 -0.009 0.000 0.849 92 K CB 1.484 33.982 32.500 -0.003 0.000 1.098 92 K HN 0.086 nan 8.250 nan 0.000 0.445 93 P HA 0.153 nan 4.420 nan 0.000 0.276 93 P C -1.215 176.087 177.300 0.002 0.000 1.253 93 P CA -0.262 62.837 63.100 -0.002 0.000 0.766 93 P CB 1.370 33.077 31.700 0.012 0.000 0.845 94 A N 3.578 126.397 122.820 -0.002 0.000 2.350 94 A HA 0.794 5.114 4.320 0.000 0.000 0.318 94 A C -0.211 177.374 177.584 0.001 0.000 1.132 94 A CA -0.705 51.332 52.037 -0.000 0.000 0.811 94 A CB 1.392 20.390 19.000 -0.003 0.000 1.313 94 A HN 0.574 nan 8.150 nan 0.000 0.454 95 A N 0.594 123.415 122.820 0.002 0.000 2.242 95 A HA 0.809 5.129 4.320 0.000 0.000 0.304 95 A C -2.632 174.952 177.584 0.001 0.000 1.100 95 A CA -1.823 50.215 52.037 0.002 0.000 0.860 95 A CB -0.329 18.673 19.000 0.003 0.000 1.168 95 A HN 0.557 nan 8.150 nan 0.000 0.503 96 P HA 0.268 nan 4.420 nan 0.000 0.267 96 P C 0.886 178.186 177.300 -0.000 0.000 1.200 96 P CA 2.007 65.108 63.100 0.000 0.000 0.772 96 P CB 0.535 32.235 31.700 0.001 0.000 0.855 97 G N 1.134 109.933 108.800 -0.001 0.000 2.176 97 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 97 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 97 G C 1.026 175.925 174.900 -0.002 0.000 0.979 97 G CA 0.734 45.834 45.100 -0.001 0.000 0.641 97 G HN 0.498 nan 8.290 nan 0.000 0.530 98 T N 0.062 114.615 114.554 -0.002 0.000 2.764 98 T HA 0.472 4.822 4.350 0.000 0.000 0.243 98 T C 1.516 176.214 174.700 -0.004 0.000 1.065 98 T CA 1.984 64.082 62.100 -0.003 0.000 1.219 98 T CB -0.343 68.523 68.868 -0.003 0.000 0.918 98 T HN 2.204 nan 8.240 nan 0.000 0.409 99 G N 0.550 109.346 108.800 -0.005 0.000 2.576 99 G HA2 0.030 3.990 3.960 0.000 0.000 0.686 99 G HA3 0.030 3.990 3.960 0.000 0.000 0.686 99 G C -0.418 174.476 174.900 -0.009 0.000 1.242 99 G CA -0.692 44.404 45.100 -0.007 0.000 0.819 99 G HN 0.999 nan 8.290 nan 0.000 0.655 100 V N -0.348 119.559 119.914 -0.011 0.000 2.416 100 V HA 0.446 4.566 4.120 0.000 0.000 0.260 100 V C 0.956 177.042 176.094 -0.014 0.000 1.018 100 V CA -0.142 62.149 62.300 -0.014 0.000 1.120 100 V CB -0.365 31.448 31.823 -0.017 0.000 1.081 100 V HN 0.641 nan 8.190 nan 0.000 0.474 101 I N 5.485 126.047 120.570 -0.013 0.000 2.347 101 I HA 0.795 4.965 4.170 0.000 0.000 0.283 101 I C 0.472 176.581 176.117 -0.014 0.000 1.058 101 I CA 0.100 61.393 61.300 -0.012 0.000 1.202 101 I CB 0.646 38.640 38.000 -0.010 0.000 1.386 101 I HN 0.878 nan 8.210 nan 0.000 0.475 102 A N 4.389 127.199 122.820 -0.016 0.000 2.536 102 A HA 0.851 5.171 4.320 0.000 0.000 0.293 102 A C -0.408 177.165 177.584 -0.019 0.000 1.119 102 A CA -0.309 51.717 52.037 -0.019 0.000 0.654 102 A CB 0.686 19.672 19.000 -0.024 0.000 1.291 102 A HN 0.581 nan 8.150 nan 0.000 0.439 103 G N -1.460 107.327 108.800 -0.022 0.000 2.606 103 G HA2 0.644 4.604 3.960 0.000 0.000 0.262 103 G HA3 0.644 4.604 3.960 0.000 0.000 0.262 103 G C 1.136 176.020 174.900 -0.027 0.000 1.394 103 G CA 0.578 45.665 45.100 -0.022 0.000 1.044 103 G HN 1.812 nan 8.290 nan 0.000 0.553 104 A N -1.055 121.748 122.820 -0.029 0.000 2.021 104 A HA -0.089 4.231 4.320 0.000 0.000 0.206 104 A C 2.569 180.126 177.584 -0.045 0.000 1.210 104 A CA 2.962 54.979 52.037 -0.034 0.000 0.733 104 A CB -1.326 17.653 19.000 -0.035 0.000 0.839 104 A HN 1.052 nan 8.150 nan 0.000 0.495 105 V N 0.953 120.833 119.914 -0.057 0.000 2.295 105 V HA -0.313 3.807 4.120 0.000 0.000 0.262 105 V C -0.093 175.958 176.094 -0.071 0.000 1.098 105 V CA 3.033 65.287 62.300 -0.077 0.000 1.095 105 V CB -2.011 29.758 31.823 -0.089 0.000 0.704 105 V HN 0.590 nan 8.190 nan 0.000 0.454 106 P HA -0.020 nan 4.420 nan 0.000 0.217 106 P C 1.631 178.904 177.300 -0.045 0.000 1.153 106 P CA 1.157 64.226 63.100 -0.052 0.000 0.843 106 P CB -0.096 31.578 31.700 -0.043 0.000 0.794 107 R N 0.859 121.336 120.500 -0.038 0.000 2.179 107 R HA -0.271 4.069 4.340 0.000 0.000 0.238 107 R C 1.972 178.251 176.300 -0.036 0.000 1.119 107 R CA 2.580 58.661 56.100 -0.032 0.000 0.915 107 R CB -1.395 28.889 30.300 -0.027 0.000 0.870 107 R HN 0.026 nan 8.270 nan 0.000 0.432 108 A N 1.354 124.151 122.820 -0.038 0.000 1.891 108 A HA -0.305 4.015 4.320 0.000 0.000 0.221 108 A C 2.137 179.694 177.584 -0.045 0.000 1.394 108 A CA 2.413 54.426 52.037 -0.039 0.000 0.730 108 A CB -1.100 17.874 19.000 -0.043 0.000 0.845 108 A HN 0.503 nan 8.150 nan 0.000 0.471 109 I N 0.025 120.562 120.570 -0.055 0.000 2.132 109 I HA -0.348 3.822 4.170 0.000 0.000 0.238 109 I C 2.564 178.649 176.117 -0.054 0.000 1.012 109 I CA 2.130 63.394 61.300 -0.059 0.000 1.288 109 I CB -1.973 35.988 38.000 -0.065 0.000 0.997 109 I HN 0.439 nan 8.210 nan 0.000 0.402 110 L N -0.299 120.895 121.223 -0.048 0.000 2.129 110 L HA -0.228 4.112 4.340 0.000 0.000 0.212 110 L C 2.390 179.237 176.870 -0.038 0.000 1.087 110 L CA 1.311 56.126 54.840 -0.042 0.000 0.757 110 L CB -0.606 41.430 42.059 -0.037 0.000 0.896 110 L HN 0.385 nan 8.230 nan 0.000 0.434 111 E N -0.033 120.146 120.200 -0.035 0.000 2.007 111 E HA -0.135 4.215 4.350 0.000 0.000 0.204 111 E C 2.050 178.627 176.600 -0.038 0.000 0.933 111 E CA 0.320 56.702 56.400 -0.030 0.000 0.924 111 E CB -0.177 29.508 29.700 -0.025 0.000 0.868 111 E HN 0.116 nan 8.360 nan 0.000 0.535 112 L N 0.724 121.923 121.223 -0.041 0.000 2.195 112 L HA -0.372 3.968 4.340 0.000 0.000 0.225 112 L C 2.401 179.225 176.870 -0.077 0.000 1.096 112 L CA 2.208 57.014 54.840 -0.056 0.000 0.814 112 L CB -1.609 40.413 42.059 -0.061 0.000 0.901 112 L HN 0.362 nan 8.230 nan 0.000 0.446 113 A N -1.169 121.609 122.820 -0.070 0.000 1.940 113 A HA 0.052 4.372 4.320 0.000 0.000 0.219 113 A C 1.553 179.100 177.584 -0.063 0.000 1.176 113 A CA 1.845 53.837 52.037 -0.074 0.000 0.631 113 A CB -0.556 18.408 19.000 -0.061 0.000 0.814 113 A HN 0.826 nan 8.150 nan 0.000 0.446 114 G N -2.017 106.755 108.800 -0.047 0.000 2.798 114 G HA2 0.189 4.149 3.960 0.000 0.000 0.167 114 G HA3 0.189 4.149 3.960 0.000 0.000 0.167 114 G C -0.464 174.421 174.900 -0.025 0.000 1.082 114 G CA -0.232 44.848 45.100 -0.033 0.000 0.905 114 G HN 1.007 nan 8.290 nan 0.000 0.514 115 V N -0.653 119.247 119.914 -0.025 0.000 3.141 115 V HA 0.889 5.009 4.120 0.000 0.000 0.312 115 V C 0.752 176.836 176.094 -0.016 0.000 1.157 115 V CA 0.204 62.492 62.300 -0.021 0.000 1.041 115 V CB 1.886 33.694 31.823 -0.025 0.000 1.071 115 V HN 0.487 nan 8.190 nan 0.000 0.441 116 T N -1.074 113.472 114.554 -0.013 0.000 2.992 116 T HA 0.231 4.581 4.350 0.000 0.000 0.255 116 T C -0.484 174.211 174.700 -0.009 0.000 0.938 116 T CA 0.255 62.349 62.100 -0.010 0.000 0.895 116 T CB 0.131 68.995 68.868 -0.006 0.000 1.221 116 T HN 0.746 nan 8.240 nan 0.000 0.512 117 D N 1.660 122.054 120.400 -0.010 0.000 2.323 117 D HA 0.403 5.043 4.640 0.000 0.000 0.242 117 D C -0.835 175.459 176.300 -0.010 0.000 1.347 117 D CA -0.172 53.823 54.000 -0.009 0.000 0.988 117 D CB 1.358 42.155 40.800 -0.005 0.000 1.314 117 D HN 0.452 nan 8.370 nan 0.000 0.564 118 I N 0.099 120.662 120.570 -0.013 0.000 3.145 118 I HA 0.535 4.705 4.170 0.000 0.000 0.313 118 I C -0.644 175.465 176.117 -0.013 0.000 1.122 118 I CA -1.100 60.191 61.300 -0.015 0.000 0.987 118 I CB 2.619 40.607 38.000 -0.021 0.000 1.236 118 I HN -0.026 nan 8.210 nan 0.000 0.453 119 L N 2.301 123.517 121.223 -0.012 0.000 2.385 119 L HA 0.678 5.018 4.340 0.000 0.000 0.273 119 L C -0.554 176.309 176.870 -0.012 0.000 0.990 119 L CA -0.280 54.554 54.840 -0.010 0.000 0.821 119 L CB 2.227 44.282 42.059 -0.006 0.000 1.279 119 L HN 0.825 nan 8.230 nan 0.000 0.412 120 T N -0.459 114.088 114.554 -0.012 0.000 2.787 120 T HA 0.764 5.114 4.350 0.000 0.000 0.297 120 T C -1.099 173.595 174.700 -0.010 0.000 1.221 120 T CA -0.957 61.136 62.100 -0.013 0.000 1.006 120 T CB 2.802 71.659 68.868 -0.018 0.000 1.328 120 T HN 0.337 nan 8.240 nan 0.000 0.509 121 K N 0.002 120.397 120.400 -0.009 0.000 2.561 121 K HA 0.418 4.738 4.320 0.000 0.000 0.254 121 K C -1.698 174.899 176.600 -0.005 0.000 0.942 121 K CA -0.282 56.001 56.287 -0.006 0.000 0.818 121 K CB 2.041 34.539 32.500 -0.003 0.000 1.306 121 K HN 0.757 nan 8.250 nan 0.000 0.435 122 E N 3.749 123.946 120.200 -0.006 0.000 2.174 122 E HA 0.426 4.776 4.350 0.000 0.000 0.282 122 E C -0.646 175.954 176.600 0.001 0.000 0.992 122 E CA -0.638 55.760 56.400 -0.003 0.000 0.803 122 E CB 1.184 30.879 29.700 -0.008 0.000 1.090 122 E HN 0.370 nan 8.360 nan 0.000 0.396 123 L N 1.960 123.188 121.223 0.007 0.000 2.370 123 L HA 0.599 4.939 4.340 0.000 0.000 0.266 123 L C 0.700 177.577 176.870 0.012 0.000 1.002 123 L CA -0.498 54.347 54.840 0.008 0.000 0.818 123 L CB 1.909 43.973 42.059 0.009 0.000 1.325 123 L HN 0.843 nan 8.230 nan 0.000 0.418 124 G N 1.180 109.985 108.800 0.008 0.000 2.539 124 G HA2 -0.292 3.668 3.960 0.000 0.000 0.256 124 G HA3 -0.292 3.668 3.960 0.000 0.000 0.256 124 G C -0.015 174.890 174.900 0.010 0.000 1.233 124 G CA -0.026 45.080 45.100 0.009 0.000 0.936 124 G HN 0.766 nan 8.290 nan 0.000 0.571 125 S N -0.050 115.658 115.700 0.013 0.000 2.596 125 S HA 0.283 4.753 4.470 0.000 0.000 0.298 125 S C 1.291 175.900 174.600 0.016 0.000 1.255 125 S CA 0.678 58.887 58.200 0.014 0.000 1.083 125 S CB 0.310 63.522 63.200 0.020 0.000 0.837 125 S HN 0.696 nan 8.310 nan 0.000 0.499 126 R N 3.469 123.972 120.500 0.004 0.000 2.480 126 R HA 0.211 4.551 4.340 0.000 0.000 0.277 126 R C 0.437 176.729 176.300 -0.014 0.000 1.008 126 R CA -0.139 55.959 56.100 -0.004 0.000 1.090 126 R CB -0.264 30.030 30.300 -0.010 0.000 1.234 126 R HN 0.618 nan 8.270 nan 0.000 0.549 127 N N 2.028 120.724 118.700 -0.007 0.000 2.416 127 N HA -0.031 4.709 4.740 0.000 0.000 0.271 127 N C -1.598 173.877 175.510 -0.058 0.000 1.245 127 N CA -1.060 51.974 53.050 -0.026 0.000 0.940 127 N CB 1.031 39.512 38.487 -0.010 0.000 1.175 127 N HN 0.044 nan 8.380 nan 0.000 0.483 128 P HA -0.239 nan 4.420 nan 0.000 0.216 128 P C 1.555 178.726 177.300 -0.215 0.000 1.167 128 P CA 1.435 64.456 63.100 -0.132 0.000 0.914 128 P CB 0.099 31.724 31.700 -0.125 0.000 0.793 129 I N -0.931 119.482 120.570 -0.262 0.000 2.874 129 I HA -0.246 3.924 4.170 0.000 0.000 0.271 129 I C 1.978 177.900 176.117 -0.326 0.000 1.263 129 I CA 1.160 62.212 61.300 -0.414 0.000 1.443 129 I CB -0.597 37.147 38.000 -0.427 0.000 1.100 129 I HN 0.097 nan 8.210 nan 0.000 0.480 130 N N -0.267 118.352 118.700 -0.134 0.000 2.742 130 N HA 0.100 4.840 4.740 0.000 0.000 0.233 130 N C 1.805 177.278 175.510 -0.063 0.000 1.033 130 N CA 0.150 53.240 53.050 0.067 0.000 0.993 130 N CB 0.023 38.690 38.487 0.299 0.000 1.544 130 N HN 0.008 nan 8.380 nan 0.000 0.459 131 I N 2.799 123.349 120.570 -0.034 0.000 2.285 131 I HA -0.282 3.888 4.170 0.000 0.000 0.253 131 I C 2.357 178.398 176.117 -0.127 0.000 1.104 131 I CA 1.034 62.303 61.300 -0.050 0.000 1.372 131 I CB -1.369 36.604 38.000 -0.044 0.000 1.057 131 I HN 0.057 nan 8.210 nan 0.000 0.431 132 A N 0.377 123.068 122.820 -0.214 0.000 1.829 132 A HA -0.268 4.052 4.320 0.000 0.000 0.216 132 A C 2.306 179.742 177.584 -0.247 0.000 1.207 132 A CA 1.826 53.706 52.037 -0.262 0.000 0.622 132 A CB -1.464 17.292 19.000 -0.407 0.000 0.846 132 A HN 0.416 nan 8.150 nan 0.000 0.447 133 Y N -0.264 119.831 120.300 -0.342 0.000 2.096 133 Y HA -0.343 4.207 4.550 0.000 0.000 0.276 133 Y C 2.979 178.537 175.900 -0.570 0.000 1.209 133 Y CA 0.997 58.760 58.100 -0.562 0.000 1.137 133 Y CB -0.460 37.380 38.460 -1.033 0.000 0.956 133 Y HN 0.411 nan 8.280 nan 0.000 0.506 134 A N -0.498 122.122 122.820 -0.334 0.000 1.986 134 A HA -0.233 4.087 4.320 0.000 0.000 0.220 134 A C 2.133 179.671 177.584 -0.077 0.000 1.171 134 A CA 2.340 54.298 52.037 -0.132 0.000 0.640 134 A CB -1.042 17.964 19.000 0.011 0.000 0.811 134 A HN 0.468 nan 8.150 nan 0.000 0.451 135 T N -0.759 113.739 114.554 -0.093 0.000 2.764 135 T HA -0.036 4.314 4.350 0.000 0.000 0.243 135 T C 1.948 176.609 174.700 -0.066 0.000 1.065 135 T CA 1.214 63.272 62.100 -0.070 0.000 1.219 135 T CB -0.295 68.527 68.868 -0.077 0.000 0.918 135 T HN 0.251 nan 8.240 nan 0.000 0.409 136 M N 1.477 121.036 119.600 -0.069 0.000 2.422 136 M HA -0.224 4.256 4.480 0.000 0.000 0.252 136 M C 2.119 178.392 176.300 -0.045 0.000 1.058 136 M CA 1.758 57.029 55.300 -0.048 0.000 1.060 136 M CB -1.305 31.282 32.600 -0.021 0.000 1.305 136 M HN 0.251 nan 8.290 nan 0.000 0.435 137 E N -0.349 119.817 120.200 -0.057 0.000 2.028 137 E HA -0.211 4.139 4.350 0.000 0.000 0.217 137 E C 1.884 178.467 176.600 -0.028 0.000 1.039 137 E CA 1.881 58.257 56.400 -0.041 0.000 0.882 137 E CB -0.684 28.991 29.700 -0.042 0.000 0.794 137 E HN 0.460 nan 8.360 nan 0.000 0.488 138 A N 1.619 124.422 122.820 -0.029 0.000 1.879 138 A HA -0.319 4.001 4.320 0.000 0.000 0.234 138 A C 2.593 180.148 177.584 -0.049 0.000 1.742 138 A CA 3.095 55.109 52.037 -0.037 0.000 0.775 138 A CB -1.521 17.452 19.000 -0.046 0.000 0.849 138 A HN 0.433 nan 8.150 nan 0.000 0.487 139 L N -1.419 119.772 121.223 -0.053 0.000 2.085 139 L HA -0.307 4.033 4.340 0.000 0.000 0.218 139 L C 2.785 179.632 176.870 -0.037 0.000 1.080 139 L CA 2.259 57.067 54.840 -0.052 0.000 0.776 139 L CB -0.636 41.395 42.059 -0.048 0.000 0.891 139 L HN 0.587 nan 8.230 nan 0.000 0.437 140 R N -0.313 120.172 120.500 -0.026 0.000 2.303 140 R HA -0.158 4.182 4.340 0.000 0.000 0.225 140 R C 2.173 178.471 176.300 -0.004 0.000 1.114 140 R CA 0.960 57.052 56.100 -0.013 0.000 1.007 140 R CB 0.130 30.425 30.300 -0.009 0.000 0.861 140 R HN 0.550 nan 8.270 nan 0.000 0.471 141 Q N 0.423 120.218 119.800 -0.010 0.000 2.063 141 Q HA 0.042 4.382 4.340 0.000 0.000 0.194 141 Q C 0.667 176.676 176.000 0.014 0.000 0.974 141 Q CA 0.069 55.877 55.803 0.008 0.000 0.827 141 Q CB -0.256 28.484 28.738 0.004 0.000 0.902 141 Q HN 0.252 nan 8.270 nan 0.000 0.462 142 L N 3.105 124.301 121.223 -0.045 0.000 4.090 142 L HA -0.219 4.121 4.340 0.000 0.000 0.501 142 L C 0.127 177.035 176.870 0.063 0.000 1.106 142 L CA 0.672 55.472 54.840 -0.066 0.000 0.621 142 L CB -0.420 41.587 42.059 -0.086 0.000 0.862 142 L HN 0.193 nan 8.230 nan 0.000 0.953 143 R N 1.860 122.480 120.500 0.199 0.000 2.725 143 R HA 0.602 4.942 4.340 0.000 0.000 0.277 143 R C -0.592 175.801 176.300 0.155 0.000 0.987 143 R CA -0.806 55.388 56.100 0.157 0.000 0.901 143 R CB 2.018 32.402 30.300 0.139 0.000 1.207 143 R HN 0.488 nan 8.270 nan 0.000 0.463 144 T N 1.017 115.619 114.554 0.080 0.000 2.925 144 T HA 0.222 4.572 4.350 0.000 0.000 0.285 144 T C 1.314 176.030 174.700 0.027 0.000 1.021 144 T CA -0.802 61.334 62.100 0.060 0.000 1.042 144 T CB 2.221 71.114 68.868 0.043 0.000 1.037 144 T HN 0.464 nan 8.240 nan 0.000 0.481 145 K N 1.139 121.548 120.400 0.015 0.000 2.207 145 K HA -0.256 4.064 4.320 0.000 0.000 0.208 145 K C 1.958 178.558 176.600 0.001 0.000 1.046 145 K CA 1.693 57.978 56.287 -0.003 0.000 0.929 145 K CB -0.392 32.108 32.500 -0.000 0.000 0.720 145 K HN 0.683 nan 8.250 nan 0.000 0.463 146 A N 2.030 124.856 122.820 0.009 0.000 1.904 146 A HA -0.237 4.083 4.320 0.000 0.000 0.207 146 A C 1.586 179.175 177.584 0.009 0.000 1.231 146 A CA 2.053 54.096 52.037 0.010 0.000 0.655 146 A CB -1.254 17.755 19.000 0.014 0.000 0.875 146 A HN 0.543 nan 8.150 nan 0.000 0.478 147 D N -0.067 120.341 120.400 0.014 0.000 2.248 147 D HA -0.209 4.431 4.640 0.000 0.000 0.191 147 D C 1.692 177.997 176.300 0.008 0.000 1.013 147 D CA 1.729 55.737 54.000 0.014 0.000 0.883 147 D CB -1.308 39.505 40.800 0.022 0.000 0.915 147 D HN 0.175 nan 8.370 nan 0.000 0.448 148 V N 0.906 120.822 119.914 0.003 0.000 2.219 148 V HA -0.321 3.799 4.120 0.000 0.000 0.248 148 V C 2.442 178.531 176.094 -0.008 0.000 1.053 148 V CA 2.262 64.556 62.300 -0.009 0.000 1.009 148 V CB -0.765 31.042 31.823 -0.027 0.000 0.636 148 V HN 0.209 nan 8.190 nan 0.000 0.445 149 E N -0.304 119.892 120.200 -0.007 0.000 2.136 149 E HA -0.312 4.038 4.350 0.000 0.000 0.208 149 E C 2.437 179.036 176.600 -0.002 0.000 1.035 149 E CA 2.029 58.426 56.400 -0.005 0.000 0.838 149 E CB -0.219 29.480 29.700 -0.002 0.000 0.748 149 E HN 0.546 nan 8.360 nan 0.000 0.459 150 R N 0.290 120.790 120.500 0.001 0.000 2.096 150 R HA -0.148 4.192 4.340 0.000 0.000 0.229 150 R C 2.672 178.973 176.300 0.002 0.000 1.134 150 R CA 1.376 57.478 56.100 0.003 0.000 0.917 150 R CB -0.941 29.362 30.300 0.005 0.000 0.832 150 R HN 0.216 nan 8.270 nan 0.000 0.430 151 L N 0.681 121.906 121.223 0.002 0.000 2.123 151 L HA -0.267 4.073 4.340 0.000 0.000 0.217 151 L C 2.703 179.573 176.870 -0.001 0.000 1.081 151 L CA 1.646 56.487 54.840 0.002 0.000 0.772 151 L CB -0.613 41.447 42.059 0.002 0.000 0.890 151 L HN 0.287 nan 8.230 nan 0.000 0.437 152 R N -0.597 119.901 120.500 -0.004 0.000 2.153 152 R HA -0.056 4.284 4.340 0.000 0.000 0.218 152 R C 2.320 178.618 176.300 -0.003 0.000 1.072 152 R CA 0.356 56.453 56.100 -0.005 0.000 0.990 152 R CB -0.075 30.220 30.300 -0.009 0.000 0.889 152 R HN 0.291 nan 8.270 nan 0.000 0.452 153 K N 0.488 120.887 120.400 -0.002 0.000 2.002 153 K HA -0.050 4.270 4.320 0.000 0.000 0.209 153 K C 1.133 177.733 176.600 -0.000 0.000 1.048 153 K CA 1.296 57.582 56.287 -0.001 0.000 0.930 153 K CB -0.558 31.942 32.500 0.000 0.000 0.714 153 K HN 0.345 nan 8.250 nan 0.000 0.438 154 G N 0.000 108.800 108.800 0.000 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.100 45.100 0.001 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925