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 3fic_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 DATA SEQUENCE E 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 0.000 176.167 176.300 -0.221 0.000 2.045 5 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 5 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 6 F N 1.034 120.988 119.950 0.007 0.000 3.124 6 F HA 0.390 4.917 4.527 -0.000 0.000 0.280 6 F C 2.058 177.860 175.800 0.004 0.000 1.519 6 F CA -0.736 57.267 58.000 0.004 0.000 0.994 6 F CB -0.287 38.713 39.000 0.000 0.000 1.823 6 F HN 0.394 nan 8.300 nan 0.000 0.390 7 E N 0.662 121.014 120.200 0.253 0.000 2.033 7 E HA -0.095 4.255 4.350 -0.000 0.000 0.189 7 E C -0.198 176.462 176.600 0.100 0.000 0.979 7 E CA 1.274 57.748 56.400 0.124 0.000 0.802 7 E CB -0.044 29.709 29.700 0.090 0.000 0.763 7 E HN 0.399 nan 8.360 nan 0.000 0.449 8 E N 0.035 120.293 120.200 0.096 0.000 2.689 8 E HA -0.248 4.102 4.350 -0.000 0.000 0.165 8 E C -1.106 175.522 176.600 0.048 0.000 1.609 8 E CA 0.382 56.823 56.400 0.069 0.000 0.674 8 E CB -1.026 28.729 29.700 0.091 0.000 1.103 8 E HN 0.137 nan 8.360 nan 0.000 0.373 9 K N 4.175 124.594 120.400 0.032 0.000 2.323 9 K HA 0.336 4.656 4.320 -0.000 0.000 0.259 9 K C 0.290 176.905 176.600 0.025 0.000 0.947 9 K CA -0.960 55.343 56.287 0.027 0.000 0.819 9 K CB 0.763 33.274 32.500 0.019 0.000 1.109 9 K HN 0.330 nan 8.250 nan 0.000 0.429 10 M N 5.901 125.521 119.600 0.034 0.000 2.146 10 M HA 0.129 4.609 4.480 -0.000 0.000 0.357 10 M C 0.168 176.491 176.300 0.037 0.000 1.261 10 M CA -0.091 55.236 55.300 0.045 0.000 1.106 10 M CB 0.263 32.899 32.600 0.061 0.000 1.612 10 M HN 0.598 nan 8.290 nan 0.000 0.470 11 I N 3.711 124.301 120.570 0.034 0.000 2.054 11 I HA -0.072 4.098 4.170 -0.000 0.000 0.231 11 I C 1.091 177.228 176.117 0.034 0.000 1.052 11 I CA 1.248 62.559 61.300 0.020 0.000 1.320 11 I CB -0.953 37.047 38.000 -0.000 0.000 1.063 11 I HN 0.780 nan 8.210 nan 0.000 0.393 12 L N -0.875 120.379 121.223 0.053 0.000 2.376 12 L HA 0.662 5.002 4.340 -0.000 0.000 0.258 12 L C -1.166 175.780 176.870 0.127 0.000 1.013 12 L CA -0.917 53.965 54.840 0.070 0.000 0.822 12 L CB 1.855 43.943 42.059 0.047 0.000 1.388 12 L HN -0.022 nan 8.230 nan 0.000 0.413 13 I N 2.085 122.731 120.570 0.125 0.000 2.582 13 I HA 0.705 4.875 4.170 -0.000 0.000 0.292 13 I C -0.016 176.208 176.117 0.178 0.000 1.066 13 I CA -0.141 61.258 61.300 0.164 0.000 1.053 13 I CB 1.940 40.007 38.000 0.111 0.000 1.241 13 I HN 0.905 nan 8.210 nan 0.000 0.421 14 R N 4.455 125.100 120.500 0.243 0.000 2.831 14 R HA 0.732 5.072 4.340 -0.000 0.000 0.266 14 R C -1.038 175.449 176.300 0.312 0.000 1.051 14 R CA -1.115 55.126 56.100 0.234 0.000 0.943 14 R CB 1.657 32.069 30.300 0.186 0.000 1.228 14 R HN 0.487 nan 8.270 nan 0.000 0.467 15 R N 1.710 122.347 120.500 0.229 0.000 2.363 15 R HA 0.164 4.504 4.340 -0.000 0.000 0.297 15 R C -0.566 175.756 176.300 0.036 0.000 1.208 15 R CA -0.241 55.926 56.100 0.112 0.000 1.121 15 R CB 1.240 31.670 30.300 0.217 0.000 1.124 15 R HN 0.866 nan 8.270 nan 0.000 0.561 16 T N 0.776 115.311 114.554 -0.032 0.000 2.698 16 T HA 0.645 4.995 4.350 -0.000 0.000 0.295 16 T C -0.036 174.614 174.700 -0.083 0.000 1.007 16 T CA -0.058 62.024 62.100 -0.030 0.000 0.980 16 T CB 1.310 70.162 68.868 -0.027 0.000 1.036 16 T HN 0.590 nan 8.240 nan 0.000 0.526 17 A N 1.227 123.972 122.820 -0.125 0.000 2.594 17 A HA 0.759 5.079 4.320 -0.000 0.000 0.295 17 A C -0.689 176.770 177.584 -0.209 0.000 1.071 17 A CA -1.276 50.604 52.037 -0.261 0.000 0.685 17 A CB 1.402 20.181 19.000 -0.368 0.000 1.285 17 A HN 1.188 nan 8.150 nan 0.000 0.405 18 R N 0.766 121.119 120.500 -0.245 0.000 2.795 18 R HA 0.865 5.205 4.340 -0.000 0.000 0.275 18 R C -1.019 175.175 176.300 -0.176 0.000 0.981 18 R CA -0.908 55.092 56.100 -0.165 0.000 0.917 18 R CB 1.157 31.385 30.300 -0.119 0.000 1.202 18 R HN 0.477 nan 8.270 nan 0.000 0.469 19 M N 1.685 121.211 119.600 -0.122 0.000 2.478 19 M HA 0.444 4.923 4.480 -0.000 0.000 0.327 19 M C -0.506 175.748 176.300 -0.076 0.000 1.187 19 M CA -0.262 54.975 55.300 -0.105 0.000 1.022 19 M CB 1.493 34.043 32.600 -0.082 0.000 1.629 19 M HN 0.780 nan 8.290 nan 0.000 0.461 20 Q N 1.085 120.845 119.800 -0.066 0.000 2.736 20 Q HA 0.448 4.787 4.340 -0.000 0.000 0.273 20 Q C -1.736 174.242 176.000 -0.036 0.000 0.948 20 Q CA -0.468 55.307 55.803 -0.045 0.000 0.854 20 Q CB 1.614 30.327 28.738 -0.042 0.000 1.569 20 Q HN 0.873 nan 8.270 nan 0.000 0.405 21 A N 0.922 123.727 122.820 -0.025 0.000 2.608 21 A HA 0.334 4.654 4.320 -0.000 0.000 0.239 21 A C 1.341 178.916 177.584 -0.015 0.000 1.018 21 A CA 2.122 54.148 52.037 -0.018 0.000 0.766 21 A CB -0.974 18.018 19.000 -0.012 0.000 0.928 21 A HN 1.907 nan 8.150 nan 0.000 0.512 22 G N 1.269 110.061 108.800 -0.012 0.000 2.363 22 G HA2 0.222 4.182 3.960 -0.000 0.000 0.238 22 G HA3 0.222 4.182 3.960 -0.000 0.000 0.238 22 G C 1.407 176.302 174.900 -0.007 0.000 1.062 22 G CA 0.918 46.014 45.100 -0.006 0.000 0.629 22 G HN 3.007 nan 8.290 nan 0.000 0.514 23 G N -1.082 107.705 108.800 -0.021 0.000 2.315 23 G HA2 0.649 4.609 3.960 -0.000 0.000 0.294 23 G HA3 0.649 4.609 3.960 -0.000 0.000 0.294 23 G C -0.740 174.112 174.900 -0.080 0.000 1.300 23 G CA 0.154 45.233 45.100 -0.034 0.000 0.843 23 G HN 1.163 nan 8.290 nan 0.000 0.527 24 R N -0.496 119.922 120.500 -0.138 0.000 2.428 24 R HA 0.831 5.171 4.340 -0.000 0.000 0.294 24 R C -0.338 175.748 176.300 -0.356 0.000 1.000 24 R CA -0.791 55.140 56.100 -0.281 0.000 0.960 24 R CB 1.921 31.978 30.300 -0.405 0.000 1.076 24 R HN 0.471 nan 8.270 nan 0.000 0.475 25 R N 1.966 122.260 120.500 -0.342 0.000 2.589 25 R HA 0.430 4.770 4.340 -0.000 0.000 0.293 25 R C -1.173 174.946 176.300 -0.302 0.000 0.963 25 R CA -0.407 55.583 56.100 -0.184 0.000 0.905 25 R CB 1.045 31.305 30.300 -0.065 0.000 1.144 25 R HN 0.526 nan 8.270 nan 0.000 0.459 26 F N 1.181 121.056 119.950 -0.124 0.000 2.518 26 F HA 0.680 5.207 4.527 -0.000 0.000 0.338 26 F C 0.494 176.093 175.800 -0.335 0.000 1.065 26 F CA -0.797 57.049 58.000 -0.257 0.000 1.012 26 F CB 1.127 39.922 39.000 -0.343 0.000 1.297 26 F HN 0.321 nan 8.300 nan 0.000 0.489 27 R N -0.341 119.945 120.500 -0.358 0.000 2.728 27 R HA 0.644 4.983 4.340 -0.000 0.000 0.274 27 R C -2.411 173.436 176.300 -0.755 0.000 1.030 27 R CA -0.722 55.148 56.100 -0.384 0.000 0.876 27 R CB 1.566 31.783 30.300 -0.138 0.000 1.259 27 R HN 0.522 nan 8.270 nan 0.000 0.468 28 F N -0.337 119.640 119.950 0.045 0.000 2.569 28 F HA 0.548 5.075 4.527 -0.000 0.000 0.312 28 F C 0.448 176.246 175.800 -0.002 0.000 1.109 28 F CA -0.736 57.289 58.000 0.042 0.000 0.919 28 F CB 2.625 41.647 39.000 0.037 0.000 1.211 28 F HN 0.576 nan 8.300 nan 0.000 0.446 29 G N 1.201 110.134 108.800 0.221 0.000 2.368 29 G HA2 0.677 4.637 3.960 -0.000 0.000 0.320 29 G HA3 0.677 4.637 3.960 -0.000 0.000 0.320 29 G C -1.484 173.604 174.900 0.313 0.000 1.158 29 G CA -0.766 44.405 45.100 0.118 0.000 0.912 29 G HN 0.871 nan 8.290 nan 0.000 0.456 30 A N 3.032 125.983 122.820 0.219 0.000 2.330 30 A HA 0.712 5.031 4.320 -0.000 0.000 0.313 30 A C -0.773 177.095 177.584 0.473 0.000 1.124 30 A CA -0.604 51.607 52.037 0.291 0.000 0.774 30 A CB 1.426 20.519 19.000 0.155 0.000 1.198 30 A HN 0.735 nan 8.150 nan 0.000 0.465 31 L N 4.256 125.726 121.223 0.412 0.000 2.280 31 L HA 0.655 4.995 4.340 -0.000 0.000 0.287 31 L C -1.304 175.659 176.870 0.155 0.000 1.023 31 L CA -0.484 54.554 54.840 0.330 0.000 0.819 31 L CB 1.276 43.380 42.059 0.074 0.000 1.212 31 L HN 0.510 nan 8.230 nan 0.000 0.420 32 V N 4.967 124.957 119.914 0.127 0.000 2.864 32 V HA 0.534 4.654 4.120 -0.000 0.000 0.314 32 V C -0.255 175.844 176.094 0.008 0.000 1.073 32 V CA -0.680 61.658 62.300 0.065 0.000 0.956 32 V CB 2.481 34.352 31.823 0.080 0.000 1.023 32 V HN 0.453 nan 8.190 nan 0.000 0.435 33 V N 3.126 123.033 119.914 -0.011 0.000 2.513 33 V HA 0.641 4.761 4.120 -0.000 0.000 0.299 33 V C -0.582 175.482 176.094 -0.049 0.000 1.035 33 V CA -0.587 61.683 62.300 -0.051 0.000 0.889 33 V CB 1.944 33.736 31.823 -0.052 0.000 0.988 33 V HN 0.582 nan 8.190 nan 0.000 0.440 34 V N 3.267 123.115 119.914 -0.110 0.000 2.488 34 V HA 0.829 4.949 4.120 -0.000 0.000 0.293 34 V C 0.288 176.205 176.094 -0.295 0.000 1.027 34 V CA -0.114 62.101 62.300 -0.141 0.000 0.862 34 V CB 1.661 33.390 31.823 -0.157 0.000 1.008 34 V HN 1.050 nan 8.190 nan 0.000 0.428 35 G N 2.420 111.140 108.800 -0.134 0.000 2.612 35 G HA2 0.550 4.510 3.960 -0.000 0.000 0.298 35 G HA3 0.550 4.510 3.960 -0.000 0.000 0.298 35 G C 0.220 175.240 174.900 0.200 0.000 1.336 35 G CA -0.145 44.890 45.100 -0.108 0.000 0.953 35 G HN 0.583 nan 8.290 nan 0.000 0.482 36 D N 0.017 120.648 120.400 0.385 0.000 2.110 36 D HA -0.046 4.593 4.640 -0.000 0.000 0.202 36 D C 1.029 177.433 176.300 0.174 0.000 0.975 36 D CA 0.294 54.558 54.000 0.441 0.000 0.839 36 D CB 0.320 41.368 40.800 0.414 0.000 0.996 36 D HN 0.547 nan 8.370 nan 0.000 0.464 37 R N -1.359 119.210 120.500 0.116 0.000 2.987 37 R HA -0.051 4.289 4.340 -0.000 0.000 0.485 37 R C 0.183 176.512 176.300 0.049 0.000 0.881 37 R CA 0.234 56.371 56.100 0.062 0.000 1.082 37 R CB -1.358 28.973 30.300 0.051 0.000 1.923 37 R HN 0.135 nan 8.270 nan 0.000 0.450 38 Q N -0.764 119.071 119.800 0.059 0.000 2.140 38 Q HA 0.282 4.622 4.340 -0.000 0.000 0.227 38 Q C 0.948 176.969 176.000 0.036 0.000 0.798 38 Q CA 0.973 56.802 55.803 0.044 0.000 0.987 38 Q CB 2.123 30.890 28.738 0.048 0.000 1.161 38 Q HN 0.473 nan 8.270 nan 0.000 0.480 39 G N 1.468 110.287 108.800 0.032 0.000 2.174 39 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.140 39 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.140 39 G C -0.237 174.666 174.900 0.005 0.000 1.031 39 G CA -0.744 44.365 45.100 0.015 0.000 0.728 39 G HN 0.072 nan 8.290 nan 0.000 0.496 40 R N 0.160 120.665 120.500 0.008 0.000 2.451 40 R HA 0.640 4.980 4.340 -0.000 0.000 0.307 40 R C -0.373 175.844 176.300 -0.137 0.000 0.965 40 R CA -0.564 55.511 56.100 -0.041 0.000 0.865 40 R CB 2.555 32.874 30.300 0.033 0.000 1.174 40 R HN 0.522 nan 8.270 nan 0.000 0.455 41 V N -0.952 118.860 119.914 -0.169 0.000 2.876 41 V HA 0.962 5.082 4.120 -0.000 0.000 0.312 41 V C -0.093 175.863 176.094 -0.230 0.000 1.085 41 V CA -0.944 61.233 62.300 -0.204 0.000 0.945 41 V CB 2.109 33.852 31.823 -0.133 0.000 1.017 41 V HN 0.765 nan 8.190 nan 0.000 0.428 42 G N 2.126 110.772 108.800 -0.256 0.000 2.571 42 G HA2 0.683 4.643 3.960 -0.000 0.000 0.304 42 G HA3 0.683 4.643 3.960 -0.000 0.000 0.304 42 G C -1.956 172.835 174.900 -0.182 0.000 1.314 42 G CA -0.813 44.153 45.100 -0.224 0.000 0.975 42 G HN 0.958 nan 8.290 nan 0.000 0.485 43 L N 2.066 123.177 121.223 -0.186 0.000 2.345 43 L HA 0.793 5.132 4.340 -0.000 0.000 0.274 43 L C 0.226 177.000 176.870 -0.159 0.000 0.999 43 L CA -0.638 54.079 54.840 -0.204 0.000 0.849 43 L CB 1.380 43.237 42.059 -0.338 0.000 1.220 43 L HN 0.678 nan 8.230 nan 0.000 0.422 44 G N 3.611 112.387 108.800 -0.040 0.000 2.530 44 G HA2 0.461 4.421 3.960 -0.000 0.000 0.316 44 G HA3 0.461 4.421 3.960 -0.000 0.000 0.316 44 G C -1.772 173.240 174.900 0.187 0.000 1.298 44 G CA -0.374 44.772 45.100 0.076 0.000 0.948 44 G HN 0.336 nan 8.290 nan 0.000 0.486 45 F N 3.175 123.129 119.950 0.007 0.000 2.361 45 F HA 0.697 5.224 4.527 -0.000 0.000 0.364 45 F C 0.380 176.164 175.800 -0.027 0.000 1.117 45 F CA -1.755 56.265 58.000 0.033 0.000 1.071 45 F CB 1.428 40.499 39.000 0.118 0.000 1.188 45 F HN 0.507 nan 8.300 nan 0.000 0.464 46 G N 5.191 113.883 108.800 -0.180 0.000 2.372 46 G HA2 0.577 4.537 3.960 -0.000 0.000 0.323 46 G HA3 0.577 4.537 3.960 -0.000 0.000 0.323 46 G C -1.410 173.269 174.900 -0.368 0.000 1.152 46 G CA -0.740 44.212 45.100 -0.247 0.000 0.906 46 G HN 0.483 nan 8.290 nan 0.000 0.460 47 K N 0.374 120.569 120.400 -0.343 0.000 2.324 47 K HA 0.863 5.183 4.320 -0.000 0.000 0.253 47 K C -0.234 176.335 176.600 -0.052 0.000 0.932 47 K CA -0.337 55.814 56.287 -0.228 0.000 0.799 47 K CB 2.446 34.756 32.500 -0.317 0.000 1.154 47 K HN 0.912 nan 8.250 nan 0.000 0.425 48 A N 2.410 125.256 122.820 0.043 0.000 2.569 48 A HA 0.443 4.763 4.320 -0.000 0.000 0.292 48 A C -2.486 175.211 177.584 0.188 0.000 1.032 48 A CA -1.134 50.956 52.037 0.089 0.000 0.669 48 A CB 0.369 19.422 19.000 0.088 0.000 1.290 48 A HN 0.434 nan 8.150 nan 0.000 0.422 49 P HA -0.102 nan 4.420 nan 0.000 0.220 49 P C 0.132 177.677 177.300 0.408 0.000 1.142 49 P CA 2.111 65.347 63.100 0.226 0.000 0.801 49 P CB 0.332 32.112 31.700 0.134 0.000 0.764 50 E N -2.997 117.386 120.200 0.305 0.000 2.335 50 E HA 0.177 4.527 4.350 -0.000 0.000 0.280 50 E C 0.789 177.306 176.600 -0.139 0.000 0.918 50 E CA -0.521 55.909 56.400 0.049 0.000 0.765 50 E CB 0.721 30.416 29.700 -0.008 0.000 1.218 50 E HN -0.364 nan 8.360 nan 0.000 0.425 51 V N 4.712 124.300 119.914 -0.542 0.000 2.240 51 V HA -0.303 3.817 4.120 -0.000 0.000 0.257 51 V C -1.079 174.940 176.094 -0.126 0.000 1.067 51 V CA 2.721 64.806 62.300 -0.359 0.000 1.067 51 V CB -1.631 29.951 31.823 -0.401 0.000 0.683 51 V HN 0.697 nan 8.190 nan 0.000 0.461 52 P HA -0.184 nan 4.420 nan 0.000 0.213 52 P C 2.002 179.297 177.300 -0.008 0.000 1.176 52 P CA 1.664 64.737 63.100 -0.046 0.000 0.919 52 P CB -0.182 31.490 31.700 -0.047 0.000 0.791 53 L N -1.173 120.051 121.223 0.000 0.000 2.010 53 L HA -0.317 4.023 4.340 -0.000 0.000 0.219 53 L C 2.507 179.412 176.870 0.058 0.000 1.077 53 L CA 2.060 56.919 54.840 0.032 0.000 0.773 53 L CB -1.501 40.585 42.059 0.044 0.000 0.892 53 L HN -0.009 nan 8.230 nan 0.000 0.436 54 A N -0.032 122.825 122.820 0.061 0.000 1.842 54 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 54 A C 2.277 179.908 177.584 0.079 0.000 1.206 54 A CA 2.405 54.486 52.037 0.073 0.000 0.630 54 A CB -1.172 17.884 19.000 0.094 0.000 0.839 54 A HN 0.179 nan 8.150 nan 0.000 0.447 55 V N 0.452 120.403 119.914 0.062 0.000 2.232 55 V HA -0.426 3.694 4.120 -0.000 0.000 0.254 55 V C 2.773 178.922 176.094 0.091 0.000 1.058 55 V CA 2.719 65.061 62.300 0.069 0.000 1.048 55 V CB -1.104 30.742 31.823 0.039 0.000 0.668 55 V HN 0.773 nan 8.190 nan 0.000 0.462 56 Q N 0.391 120.236 119.800 0.074 0.000 2.012 56 Q HA -0.317 4.023 4.340 -0.000 0.000 0.211 56 Q C 2.296 178.382 176.000 0.143 0.000 1.009 56 Q CA 2.666 58.519 55.803 0.083 0.000 0.866 56 Q CB -0.521 28.244 28.738 0.045 0.000 0.945 56 Q HN 0.698 nan 8.270 nan 0.000 0.414 57 K N -0.172 120.332 120.400 0.173 0.000 2.089 57 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 57 K C 2.121 179.000 176.600 0.465 0.000 1.048 57 K CA 1.539 58.021 56.287 0.326 0.000 0.926 57 K CB -0.333 32.407 32.500 0.400 0.000 0.714 57 K HN 0.363 nan 8.250 nan 0.000 0.448 58 A N 1.181 124.174 122.820 0.289 0.000 1.865 58 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 58 A C 2.427 180.139 177.584 0.214 0.000 1.191 58 A CA 2.143 54.326 52.037 0.244 0.000 0.623 58 A CB -1.388 17.714 19.000 0.171 0.000 0.826 58 A HN 0.458 nan 8.150 nan 0.000 0.444 59 G N -1.494 107.408 108.800 0.170 0.000 2.511 59 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.216 59 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.216 59 G C 1.534 176.521 174.900 0.144 0.000 1.218 59 G CA 1.422 46.602 45.100 0.134 0.000 0.788 59 G HN 0.544 nan 8.290 nan 0.000 0.560 60 Y N 0.950 121.261 120.300 0.018 0.000 2.040 60 Y HA -0.286 4.264 4.550 -0.000 0.000 0.275 60 Y C 2.733 178.583 175.900 -0.084 0.000 1.171 60 Y CA 1.868 59.923 58.100 -0.075 0.000 1.123 60 Y CB -0.921 37.422 38.460 -0.196 0.000 0.963 60 Y HN 0.301 nan 8.280 nan 0.000 0.493 61 Y N -0.252 120.003 120.300 -0.076 0.000 2.241 61 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 61 Y C 2.630 178.437 175.900 -0.155 0.000 1.166 61 Y CA 1.346 59.347 58.100 -0.166 0.000 1.203 61 Y CB -1.149 37.301 38.460 -0.016 0.000 0.977 61 Y HN 0.276 nan 8.280 nan 0.000 0.529 62 A N 0.736 123.585 122.820 0.049 0.000 1.828 62 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 62 A C 2.291 179.809 177.584 -0.110 0.000 1.203 62 A CA 1.906 53.924 52.037 -0.031 0.000 0.614 62 A CB -0.768 18.219 19.000 -0.021 0.000 0.844 62 A HN 0.429 nan 8.150 nan 0.000 0.445 63 R N -0.721 119.714 120.500 -0.108 0.000 2.140 63 R HA -0.225 4.115 4.340 -0.000 0.000 0.250 63 R C 2.333 178.554 176.300 -0.132 0.000 1.150 63 R CA 1.825 57.858 56.100 -0.112 0.000 0.966 63 R CB -0.462 29.843 30.300 0.008 0.000 0.869 63 R HN 0.555 nan 8.270 nan 0.000 0.445 64 R N 1.232 121.611 120.500 -0.201 0.000 2.328 64 R HA -0.070 4.269 4.340 -0.000 0.000 0.207 64 R C -0.273 175.957 176.300 -0.117 0.000 1.056 64 R CA 0.782 56.762 56.100 -0.200 0.000 1.016 64 R CB -0.022 30.067 30.300 -0.352 0.000 0.872 64 R HN 0.084 nan 8.270 nan 0.000 0.471 65 N N 0.054 118.689 118.700 -0.109 0.000 2.607 65 N HA 0.225 4.965 4.740 -0.000 0.000 0.271 65 N C -1.360 174.076 175.510 -0.123 0.000 1.142 65 N CA -0.427 52.569 53.050 -0.090 0.000 0.810 65 N CB 0.808 39.255 38.487 -0.066 0.000 1.306 65 N HN -0.049 nan 8.380 nan 0.000 0.536 66 M N 1.214 120.744 119.600 -0.117 0.000 2.744 66 M HA 0.615 5.094 4.480 -0.000 0.000 0.283 66 M C -1.319 174.919 176.300 -0.103 0.000 1.275 66 M CA -1.262 53.952 55.300 -0.143 0.000 0.796 66 M CB 2.179 34.665 32.600 -0.189 0.000 1.739 66 M HN 0.130 nan 8.290 nan 0.000 0.454 67 V N 0.935 120.787 119.914 -0.103 0.000 3.000 67 V HA 0.283 4.403 4.120 -0.000 0.000 0.300 67 V C -1.539 174.523 176.094 -0.053 0.000 1.251 67 V CA -0.578 61.681 62.300 -0.069 0.000 0.972 67 V CB 2.498 34.278 31.823 -0.071 0.000 1.065 67 V HN 0.891 nan 8.190 nan 0.000 0.431 68 E N 5.285 125.467 120.200 -0.029 0.000 1.858 68 E HA 0.327 4.677 4.350 -0.000 0.000 0.267 68 E C -0.651 175.942 176.600 -0.011 0.000 1.215 68 E CA -0.454 55.938 56.400 -0.013 0.000 0.952 68 E CB 0.981 30.679 29.700 -0.002 0.000 1.058 68 E HN 0.437 nan 8.360 nan 0.000 0.407 69 V N 6.110 126.015 119.914 -0.015 0.000 2.381 69 V HA 0.085 4.205 4.120 -0.000 0.000 0.257 69 V C -1.501 174.595 176.094 0.004 0.000 1.057 69 V CA -1.373 60.920 62.300 -0.011 0.000 1.013 69 V CB -0.066 31.746 31.823 -0.018 0.000 1.069 69 V HN 0.714 nan 8.190 nan 0.000 0.484 70 P HA 0.115 nan 4.420 nan 0.000 0.244 70 P C 0.302 177.616 177.300 0.023 0.000 1.723 70 P CA 0.055 63.167 63.100 0.020 0.000 1.110 70 P CB 0.239 31.956 31.700 0.028 0.000 1.972 71 L N 1.623 122.856 121.223 0.016 0.000 2.394 71 L HA 0.096 4.436 4.340 -0.000 0.000 0.229 71 L C 0.966 177.847 176.870 0.019 0.000 1.225 71 L CA 0.426 55.275 54.840 0.016 0.000 0.829 71 L CB -0.149 41.918 42.059 0.012 0.000 1.195 71 L HN 0.304 nan 8.230 nan 0.000 0.548 72 Q N 0.324 120.134 119.800 0.017 0.000 2.597 72 Q HA 0.088 4.428 4.340 -0.000 0.000 0.227 72 Q C -0.246 175.762 176.000 0.014 0.000 0.803 72 Q CA -0.139 55.673 55.803 0.016 0.000 1.030 72 Q CB 0.853 29.603 28.738 0.021 0.000 1.559 72 Q HN 0.717 nan 8.270 nan 0.000 0.481 73 N N 1.567 120.273 118.700 0.011 0.000 2.900 73 N HA -0.304 4.436 4.740 -0.000 0.000 0.240 73 N C 0.579 176.094 175.510 0.009 0.000 0.953 73 N CA 1.123 54.178 53.050 0.009 0.000 0.950 73 N CB -0.396 38.097 38.487 0.009 0.000 1.102 73 N HN 1.015 nan 8.380 nan 0.000 0.593 74 G N -1.723 107.083 108.800 0.009 0.000 2.192 74 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.193 74 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.193 74 G C -0.074 174.830 174.900 0.007 0.000 0.999 74 G CA 0.805 45.910 45.100 0.008 0.000 0.659 74 G HN 0.665 nan 8.290 nan 0.000 0.503 75 T N -0.624 113.936 114.554 0.009 0.000 2.804 75 T HA 0.710 5.060 4.350 -0.000 0.000 0.290 75 T C 0.067 174.776 174.700 0.014 0.000 1.099 75 T CA -0.316 61.789 62.100 0.009 0.000 1.011 75 T CB 1.611 70.485 68.868 0.010 0.000 1.291 75 T HN 0.497 nan 8.240 nan 0.000 0.523 76 I N 2.866 123.444 120.570 0.013 0.000 2.823 76 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 76 I C -0.956 175.196 176.117 0.059 0.000 1.091 76 I CA -2.346 58.967 61.300 0.022 0.000 1.365 76 I CB 2.003 39.996 38.000 -0.011 0.000 1.427 76 I HN 0.588 nan 8.210 nan 0.000 0.583 77 P HA -0.090 nan 4.420 nan 0.000 0.219 77 P C -0.484 176.977 177.300 0.269 0.000 1.150 77 P CA 1.587 64.793 63.100 0.176 0.000 0.814 77 P CB 0.210 32.034 31.700 0.206 0.000 0.787 78 H N -2.567 116.501 119.070 -0.003 0.000 2.932 78 H HA 0.398 4.954 4.556 -0.000 0.000 0.307 78 H C -1.062 174.265 175.328 -0.002 0.000 1.391 78 H CA -1.071 54.976 56.048 -0.002 0.000 1.130 78 H CB -0.163 29.599 29.762 -0.001 0.000 1.836 78 H HN -0.222 nan 8.280 nan 0.000 0.522 79 E N 1.842 122.034 120.200 -0.013 0.000 2.373 79 E HA 0.511 4.861 4.350 -0.000 0.000 0.267 79 E C 0.338 176.836 176.600 -0.170 0.000 1.032 79 E CA -0.334 56.017 56.400 -0.081 0.000 0.889 79 E CB 0.696 30.390 29.700 -0.010 0.000 0.984 79 E HN 0.625 nan 8.360 nan 0.000 0.425 80 I N -2.510 117.971 120.570 -0.148 0.000 2.722 80 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 80 I C -1.058 175.018 176.117 -0.069 0.000 1.267 80 I CA -1.056 60.164 61.300 -0.133 0.000 1.036 80 I CB 2.305 40.186 38.000 -0.199 0.000 1.281 80 I HN 0.307 nan 8.210 nan 0.000 0.423 81 E N 4.658 124.835 120.200 -0.039 0.000 2.176 81 E HA 0.674 5.024 4.350 -0.000 0.000 0.267 81 E C -1.385 175.213 176.600 -0.004 0.000 0.893 81 E CA -1.006 55.384 56.400 -0.016 0.000 0.761 81 E CB 3.298 32.995 29.700 -0.004 0.000 1.133 81 E HN 0.448 nan 8.360 nan 0.000 0.409 82 V N 3.457 123.376 119.914 0.008 0.000 2.524 82 V HA 0.149 4.269 4.120 -0.000 0.000 0.297 82 V C -0.602 175.531 176.094 0.065 0.000 1.035 82 V CA -0.688 61.630 62.300 0.031 0.000 0.867 82 V CB 1.744 33.578 31.823 0.018 0.000 1.004 82 V HN 0.645 nan 8.190 nan 0.000 0.426 83 E N 4.216 124.462 120.200 0.076 0.000 2.200 83 E HA 0.392 4.742 4.350 -0.000 0.000 0.283 83 E C -1.301 175.398 176.600 0.166 0.000 1.015 83 E CA -0.357 56.096 56.400 0.089 0.000 0.819 83 E CB 1.765 31.491 29.700 0.043 0.000 1.081 83 E HN 0.509 nan 8.360 nan 0.000 0.397 84 F N 3.540 123.488 119.950 -0.005 0.000 2.676 84 F HA 0.403 4.930 4.527 -0.000 0.000 0.371 84 F C 0.434 176.224 175.800 -0.017 0.000 1.141 84 F CA 0.228 58.226 58.000 -0.004 0.000 1.133 84 F CB 0.357 39.364 39.000 0.012 0.000 1.376 84 F HN 0.690 nan 8.300 nan 0.000 0.491 85 G N 3.181 111.753 108.800 -0.381 0.000 2.514 85 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.265 85 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.265 85 G C 0.937 175.747 174.900 -0.151 0.000 1.150 85 G CA 0.170 45.058 45.100 -0.354 0.000 0.959 85 G HN 1.352 nan 8.290 nan 0.000 0.556 86 A N -0.285 122.466 122.820 -0.115 0.000 1.968 86 A HA 0.473 4.793 4.320 -0.000 0.000 0.217 86 A C 1.823 179.397 177.584 -0.017 0.000 1.169 86 A CA 2.254 54.258 52.037 -0.056 0.000 0.638 86 A CB -0.583 18.388 19.000 -0.049 0.000 0.812 86 A HN 1.666 nan 8.150 nan 0.000 0.446 87 S N -0.307 115.400 115.700 0.012 0.000 2.592 87 S HA 0.466 4.936 4.470 -0.000 0.000 0.271 87 S C -0.054 174.589 174.600 0.070 0.000 1.326 87 S CA -0.338 57.895 58.200 0.056 0.000 1.024 87 S CB 1.179 64.443 63.200 0.107 0.000 0.921 87 S HN 0.538 nan 8.310 nan 0.000 0.527 88 K N 0.750 121.182 120.400 0.054 0.000 2.509 88 K HA 0.780 5.100 4.320 -0.000 0.000 0.266 88 K C -1.785 174.836 176.600 0.035 0.000 0.987 88 K CA -0.760 55.555 56.287 0.047 0.000 0.868 88 K CB 1.687 34.203 32.500 0.026 0.000 1.421 88 K HN 0.651 nan 8.250 nan 0.000 0.444 89 I N 2.015 122.599 120.570 0.025 0.000 2.753 89 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 89 I C -1.743 174.371 176.117 -0.005 0.000 1.425 89 I CA -0.849 60.456 61.300 0.008 0.000 1.039 89 I CB 2.025 40.028 38.000 0.005 0.000 1.349 89 I HN 0.391 nan 8.210 nan 0.000 0.430 90 V N 6.345 126.253 119.914 -0.011 0.000 2.581 90 V HA 0.656 4.775 4.120 -0.000 0.000 0.303 90 V C -0.915 175.162 176.094 -0.028 0.000 1.041 90 V CA -0.741 61.548 62.300 -0.019 0.000 0.907 90 V CB 1.695 33.510 31.823 -0.013 0.000 0.994 90 V HN 0.455 nan 8.190 nan 0.000 0.442 91 L N 3.982 125.180 121.223 -0.041 0.000 2.446 91 L HA 0.549 4.889 4.340 -0.000 0.000 0.268 91 L C -0.366 176.474 176.870 -0.051 0.000 0.975 91 L CA -0.325 54.486 54.840 -0.049 0.000 0.848 91 L CB 1.639 43.658 42.059 -0.068 0.000 1.225 91 L HN 0.670 nan 8.230 nan 0.000 0.410 92 K N 5.417 125.798 120.400 -0.032 0.000 2.413 92 K HA 0.532 4.852 4.320 -0.000 0.000 0.257 92 K C -2.564 174.029 176.600 -0.013 0.000 0.946 92 K CA -1.687 54.587 56.287 -0.021 0.000 0.823 92 K CB 2.220 34.713 32.500 -0.011 0.000 1.109 92 K HN 0.237 nan 8.250 nan 0.000 0.427 93 P HA 0.049 nan 4.420 nan 0.000 0.271 93 P C -1.090 176.213 177.300 0.006 0.000 1.226 93 P CA -0.145 62.958 63.100 0.004 0.000 0.765 93 P CB 1.180 32.891 31.700 0.018 0.000 0.835 94 A N 3.824 126.646 122.820 0.004 0.000 2.325 94 A HA 0.677 4.996 4.320 -0.000 0.000 0.333 94 A C 0.289 177.876 177.584 0.006 0.000 1.155 94 A CA -0.745 51.295 52.037 0.004 0.000 0.814 94 A CB 0.855 19.856 19.000 0.002 0.000 1.206 94 A HN 0.613 nan 8.150 nan 0.000 0.482 95 A N 2.464 125.288 122.820 0.006 0.000 2.555 95 A HA 0.476 4.796 4.320 -0.000 0.000 0.233 95 A C -2.222 175.365 177.584 0.005 0.000 1.060 95 A CA -0.551 51.490 52.037 0.006 0.000 0.759 95 A CB -0.888 18.115 19.000 0.005 0.000 0.995 95 A HN 0.605 nan 8.150 nan 0.000 0.506 96 P HA 0.165 nan 4.420 nan 0.000 0.267 96 P C 0.905 178.207 177.300 0.004 0.000 1.195 96 P CA 1.957 65.059 63.100 0.005 0.000 0.773 96 P CB 0.291 31.994 31.700 0.005 0.000 0.837 97 G N 1.029 109.831 108.800 0.003 0.000 2.295 97 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.287 97 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.287 97 G C 0.732 175.633 174.900 0.002 0.000 1.055 97 G CA 0.626 45.727 45.100 0.003 0.000 0.922 97 G HN 0.515 nan 8.290 nan 0.000 0.503 98 T N -0.928 113.628 114.554 0.002 0.000 3.044 98 T HA 0.558 4.908 4.350 -0.000 0.000 0.237 98 T C 1.342 176.042 174.700 0.001 0.000 1.001 98 T CA 1.582 63.683 62.100 0.002 0.000 1.160 98 T CB 0.426 69.295 68.868 0.002 0.000 0.889 98 T HN 2.085 nan 8.240 nan 0.000 0.442 99 G N 0.248 109.048 108.800 0.001 0.000 2.357 99 G HA2 0.124 4.084 3.960 -0.000 0.000 0.643 99 G HA3 0.124 4.084 3.960 -0.000 0.000 0.643 99 G C -1.366 173.533 174.900 -0.001 0.000 1.358 99 G CA -0.818 44.282 45.100 -0.000 0.000 0.986 99 G HN 0.224 nan 8.290 nan 0.000 0.620 100 V N 2.296 122.209 119.914 -0.002 0.000 2.217 100 V HA 0.325 4.445 4.120 -0.000 0.000 0.264 100 V C 0.917 177.008 176.094 -0.005 0.000 1.107 100 V CA -0.693 61.605 62.300 -0.004 0.000 0.913 100 V CB 0.678 32.499 31.823 -0.005 0.000 1.153 100 V HN 0.834 nan 8.190 nan 0.000 0.469 101 I N 1.894 122.461 120.570 -0.005 0.000 2.293 101 I HA 0.802 4.972 4.170 -0.000 0.000 0.299 101 I C 0.159 176.272 176.117 -0.006 0.000 1.153 101 I CA 0.307 61.604 61.300 -0.005 0.000 1.302 101 I CB -0.257 37.741 38.000 -0.004 0.000 1.460 101 I HN 0.462 nan 8.210 nan 0.000 0.552 102 A N 3.962 126.778 122.820 -0.007 0.000 2.599 102 A HA 0.823 5.143 4.320 -0.000 0.000 0.290 102 A C -0.065 177.515 177.584 -0.006 0.000 1.101 102 A CA -0.283 51.749 52.037 -0.008 0.000 0.674 102 A CB 0.873 19.865 19.000 -0.012 0.000 1.277 102 A HN 0.775 nan 8.150 nan 0.000 0.419 103 G N -0.635 108.162 108.800 -0.006 0.000 2.539 103 G HA2 0.578 4.538 3.960 -0.000 0.000 0.258 103 G HA3 0.578 4.538 3.960 -0.000 0.000 0.258 103 G C 1.224 176.120 174.900 -0.006 0.000 1.202 103 G CA 0.487 45.584 45.100 -0.004 0.000 0.851 103 G HN 2.049 nan 8.290 nan 0.000 0.556 104 A N 0.960 123.778 122.820 -0.003 0.000 1.913 104 A HA -0.239 4.081 4.320 -0.000 0.000 0.236 104 A C 2.541 180.120 177.584 -0.008 0.000 1.760 104 A CA 2.925 54.960 52.037 -0.003 0.000 0.740 104 A CB -1.115 17.886 19.000 0.000 0.000 0.847 104 A HN 0.810 nan 8.150 nan 0.000 0.508 105 V N 1.217 121.125 119.914 -0.010 0.000 2.216 105 V HA -0.169 3.951 4.120 -0.000 0.000 0.242 105 V C 0.162 176.240 176.094 -0.025 0.000 1.042 105 V CA 2.332 64.621 62.300 -0.018 0.000 0.991 105 V CB -1.894 29.918 31.823 -0.018 0.000 0.633 105 V HN 0.531 nan 8.190 nan 0.000 0.449 106 P HA -0.251 nan 4.420 nan 0.000 0.218 106 P C 1.521 178.804 177.300 -0.028 0.000 1.146 106 P CA 1.960 65.041 63.100 -0.031 0.000 0.820 106 P CB -0.049 31.636 31.700 -0.025 0.000 0.778 107 R N 0.596 121.084 120.500 -0.020 0.000 2.089 107 R HA -0.038 4.302 4.340 -0.000 0.000 0.222 107 R C 2.468 178.757 176.300 -0.018 0.000 1.151 107 R CA 1.742 57.832 56.100 -0.016 0.000 0.908 107 R CB -1.354 28.940 30.300 -0.010 0.000 0.813 107 R HN -0.023 nan 8.270 nan 0.000 0.440 108 A N 1.018 123.828 122.820 -0.016 0.000 1.969 108 A HA -0.269 4.051 4.320 -0.000 0.000 0.223 108 A C 2.288 179.856 177.584 -0.026 0.000 1.218 108 A CA 2.300 54.328 52.037 -0.015 0.000 0.667 108 A CB -0.921 18.071 19.000 -0.013 0.000 0.826 108 A HN 0.554 nan 8.150 nan 0.000 0.472 109 I N -1.047 119.500 120.570 -0.038 0.000 2.235 109 I HA -0.162 4.008 4.170 -0.000 0.000 0.241 109 I C 2.304 178.393 176.117 -0.047 0.000 1.085 109 I CA 0.951 62.219 61.300 -0.054 0.000 1.378 109 I CB -0.245 37.712 38.000 -0.073 0.000 1.076 109 I HN 0.291 nan 8.210 nan 0.000 0.415 110 L N 0.350 121.550 121.223 -0.038 0.000 2.201 110 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 110 L C 2.378 179.236 176.870 -0.020 0.000 1.105 110 L CA 1.142 55.964 54.840 -0.031 0.000 0.775 110 L CB -0.556 41.486 42.059 -0.028 0.000 0.913 110 L HN 0.313 nan 8.230 nan 0.000 0.440 111 E N 0.505 120.696 120.200 -0.015 0.000 2.023 111 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 111 E C 2.212 178.811 176.600 -0.002 0.000 1.003 111 E CA 1.212 57.609 56.400 -0.006 0.000 0.809 111 E CB -0.139 29.559 29.700 -0.002 0.000 0.755 111 E HN 0.467 nan 8.360 nan 0.000 0.449 112 L N 0.393 121.612 121.223 -0.006 0.000 2.362 112 L HA -0.042 4.297 4.340 -0.000 0.000 0.219 112 L C 2.530 179.396 176.870 -0.007 0.000 1.134 112 L CA 0.538 55.379 54.840 0.002 0.000 0.807 112 L CB -0.730 41.324 42.059 -0.008 0.000 0.927 112 L HN 0.108 nan 8.230 nan 0.000 0.447 113 A N 0.517 123.324 122.820 -0.021 0.000 1.940 113 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 113 A C 2.089 179.669 177.584 -0.006 0.000 1.176 113 A CA 2.008 54.030 52.037 -0.025 0.000 0.631 113 A CB -0.537 18.445 19.000 -0.031 0.000 0.814 113 A HN 0.576 nan 8.150 nan 0.000 0.446 114 G N -2.713 106.088 108.800 0.001 0.000 2.284 114 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.201 114 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.201 114 G C 0.315 175.218 174.900 0.005 0.000 0.998 114 G CA 0.100 45.205 45.100 0.009 0.000 0.651 114 G HN 1.394 nan 8.290 nan 0.000 0.489 115 V N 0.204 120.117 119.914 -0.001 0.000 2.740 115 V HA 0.629 4.749 4.120 -0.000 0.000 0.303 115 V C 1.149 177.243 176.094 -0.000 0.000 1.054 115 V CA 1.096 63.396 62.300 -0.001 0.000 1.106 115 V CB 1.141 32.960 31.823 -0.006 0.000 0.957 115 V HN 0.225 nan 8.190 nan 0.000 0.486 116 T N 1.048 115.603 114.554 0.001 0.000 2.959 116 T HA 0.202 4.552 4.350 -0.000 0.000 0.254 116 T C -0.044 174.656 174.700 0.001 0.000 1.003 116 T CA 0.237 62.339 62.100 0.002 0.000 0.950 116 T CB 0.125 68.995 68.868 0.004 0.000 1.090 116 T HN 0.852 nan 8.240 nan 0.000 0.503 117 D N 1.083 121.483 120.400 0.001 0.000 2.686 117 D HA 0.599 5.239 4.640 -0.000 0.000 0.249 117 D C -1.351 174.948 176.300 -0.002 0.000 1.260 117 D CA -0.314 53.686 54.000 0.000 0.000 0.910 117 D CB 2.580 43.382 40.800 0.002 0.000 1.323 117 D HN 0.111 nan 8.370 nan 0.000 0.561 118 I N 1.316 121.884 120.570 -0.004 0.000 2.753 118 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 118 I C -2.105 174.006 176.117 -0.009 0.000 1.425 118 I CA -0.367 60.929 61.300 -0.008 0.000 1.039 118 I CB 1.909 39.901 38.000 -0.013 0.000 1.349 118 I HN 0.297 nan 8.210 nan 0.000 0.430 119 L N 6.715 127.932 121.223 -0.010 0.000 2.295 119 L HA 0.779 5.119 4.340 -0.000 0.000 0.285 119 L C 0.173 177.036 176.870 -0.013 0.000 1.035 119 L CA -0.229 54.606 54.840 -0.009 0.000 0.806 119 L CB 1.641 43.696 42.059 -0.006 0.000 1.214 119 L HN 0.835 nan 8.230 nan 0.000 0.426 120 T N -0.092 114.455 114.554 -0.012 0.000 2.669 120 T HA 0.814 5.164 4.350 -0.000 0.000 0.283 120 T C -0.984 173.711 174.700 -0.009 0.000 1.019 120 T CA -0.853 61.239 62.100 -0.013 0.000 1.039 120 T CB 2.429 71.287 68.868 -0.016 0.000 1.374 120 T HN 0.353 nan 8.240 nan 0.000 0.523 121 K N 0.224 120.618 120.400 -0.009 0.000 2.663 121 K HA 0.241 4.561 4.320 -0.000 0.000 0.267 121 K C -1.887 174.711 176.600 -0.003 0.000 1.004 121 K CA -0.146 56.138 56.287 -0.005 0.000 0.947 121 K CB 1.195 33.692 32.500 -0.004 0.000 1.372 121 K HN 0.794 nan 8.250 nan 0.000 0.411 122 E N 4.499 124.698 120.200 -0.000 0.000 2.229 122 E HA 0.392 4.742 4.350 -0.000 0.000 0.283 122 E C -0.287 176.316 176.600 0.006 0.000 1.030 122 E CA -0.636 55.767 56.400 0.004 0.000 0.836 122 E CB 1.105 30.808 29.700 0.005 0.000 1.068 122 E HN 0.355 nan 8.360 nan 0.000 0.401 123 L N 1.609 122.837 121.223 0.010 0.000 2.341 123 L HA 0.567 4.907 4.340 -0.000 0.000 0.267 123 L C 0.802 177.679 176.870 0.011 0.000 1.009 123 L CA -0.620 54.225 54.840 0.008 0.000 0.819 123 L CB 1.764 43.827 42.059 0.007 0.000 1.323 123 L HN 0.879 nan 8.230 nan 0.000 0.425 124 G N 1.247 110.051 108.800 0.006 0.000 2.539 124 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.256 124 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.256 124 G C -0.030 174.873 174.900 0.004 0.000 1.233 124 G CA 0.041 45.143 45.100 0.004 0.000 0.936 124 G HN 0.748 nan 8.290 nan 0.000 0.571 125 S N -0.107 115.594 115.700 0.003 0.000 2.546 125 S HA 0.280 4.750 4.470 -0.000 0.000 0.290 125 S C 1.500 176.107 174.600 0.011 0.000 1.290 125 S CA 0.727 58.929 58.200 0.003 0.000 1.069 125 S CB 0.349 63.547 63.200 -0.003 0.000 0.846 125 S HN 0.618 nan 8.310 nan 0.000 0.495 126 R N 2.964 123.468 120.500 0.007 0.000 2.356 126 R HA 0.108 4.448 4.340 -0.000 0.000 0.234 126 R C 0.709 177.014 176.300 0.008 0.000 0.929 126 R CA -0.219 55.886 56.100 0.009 0.000 1.084 126 R CB -0.128 30.175 30.300 0.005 0.000 1.105 126 R HN 0.695 nan 8.270 nan 0.000 0.515 127 N N 2.008 120.712 118.700 0.007 0.000 2.292 127 N HA -0.069 4.671 4.740 -0.000 0.000 0.258 127 N C -1.963 173.548 175.510 0.002 0.000 1.261 127 N CA -0.749 52.301 53.050 0.001 0.000 0.845 127 N CB 1.149 39.633 38.487 -0.005 0.000 1.064 127 N HN -0.141 nan 8.380 nan 0.000 0.471 128 P HA -0.147 nan 4.420 nan 0.000 0.202 128 P C 1.642 178.931 177.300 -0.018 0.000 1.149 128 P CA 1.287 64.376 63.100 -0.019 0.000 0.931 128 P CB 0.101 31.781 31.700 -0.033 0.000 0.762 129 I N -0.797 119.731 120.570 -0.070 0.000 2.203 129 I HA -0.422 3.748 4.170 -0.000 0.000 0.237 129 I C 2.155 178.333 176.117 0.102 0.000 0.993 129 I CA 2.008 63.266 61.300 -0.071 0.000 1.277 129 I CB -1.074 36.790 38.000 -0.226 0.000 0.984 129 I HN 0.068 nan 8.210 nan 0.000 0.402 130 N N 0.473 119.216 118.700 0.073 0.000 2.166 130 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 130 N C 1.811 177.442 175.510 0.203 0.000 1.019 130 N CA 1.355 54.524 53.050 0.198 0.000 0.856 130 N CB -0.151 38.422 38.487 0.144 0.000 0.993 130 N HN 0.319 nan 8.380 nan 0.000 0.426 131 I N 1.447 122.078 120.570 0.101 0.000 2.315 131 I HA -0.149 4.020 4.170 -0.000 0.000 0.248 131 I C 2.320 178.449 176.117 0.021 0.000 1.117 131 I CA 0.410 61.747 61.300 0.061 0.000 1.404 131 I CB -1.461 36.556 38.000 0.028 0.000 1.071 131 I HN -0.021 nan 8.210 nan 0.000 0.419 132 A N 0.982 123.816 122.820 0.023 0.000 1.836 132 A HA -0.277 4.043 4.320 -0.000 0.000 0.215 132 A C 2.160 179.687 177.584 -0.095 0.000 1.214 132 A CA 1.787 53.799 52.037 -0.041 0.000 0.636 132 A CB -1.572 17.405 19.000 -0.038 0.000 0.847 132 A HN 0.357 nan 8.150 nan 0.000 0.451 133 Y N 0.223 120.384 120.300 -0.233 0.000 2.332 133 Y HA -0.215 4.334 4.550 -0.000 0.000 0.283 133 Y C 2.817 178.351 175.900 -0.610 0.000 1.186 133 Y CA 0.949 58.783 58.100 -0.443 0.000 1.266 133 Y CB -0.835 37.266 38.460 -0.599 0.000 0.973 133 Y HN 0.367 nan 8.280 nan 0.000 0.548 134 A N -0.572 122.102 122.820 -0.244 0.000 1.873 134 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 134 A C 2.350 179.857 177.584 -0.129 0.000 1.186 134 A CA 2.128 54.067 52.037 -0.164 0.000 0.616 134 A CB -1.195 17.829 19.000 0.041 0.000 0.823 134 A HN 0.398 nan 8.150 nan 0.000 0.442 135 T N 0.516 115.007 114.554 -0.105 0.000 2.684 135 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 135 T C 2.005 176.633 174.700 -0.121 0.000 1.036 135 T CA 1.798 63.842 62.100 -0.095 0.000 1.148 135 T CB -0.339 68.477 68.868 -0.087 0.000 0.863 135 T HN 0.293 nan 8.240 nan 0.000 0.436 136 M N 1.364 120.864 119.600 -0.167 0.000 2.399 136 M HA -0.115 4.364 4.480 -0.000 0.000 0.263 136 M C 2.299 178.516 176.300 -0.137 0.000 1.067 136 M CA 1.593 56.790 55.300 -0.171 0.000 1.084 136 M CB -1.480 30.978 32.600 -0.236 0.000 1.252 136 M HN 0.138 nan 8.290 nan 0.000 0.454 137 E N 0.119 120.222 120.200 -0.161 0.000 2.253 137 E HA -0.174 4.176 4.350 -0.000 0.000 0.202 137 E C 1.934 178.494 176.600 -0.067 0.000 1.014 137 E CA 1.443 57.780 56.400 -0.105 0.000 0.823 137 E CB -0.261 29.370 29.700 -0.114 0.000 0.736 137 E HN 0.530 nan 8.360 nan 0.000 0.478 138 A N 0.896 123.670 122.820 -0.077 0.000 1.835 138 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 138 A C 2.402 179.946 177.584 -0.065 0.000 1.199 138 A CA 1.338 53.337 52.037 -0.064 0.000 0.615 138 A CB -0.878 18.082 19.000 -0.067 0.000 0.838 138 A HN 0.215 nan 8.150 nan 0.000 0.444 139 L N -1.064 120.118 121.223 -0.068 0.000 1.971 139 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 139 L C 2.691 179.538 176.870 -0.037 0.000 1.072 139 L CA 1.995 56.802 54.840 -0.055 0.000 0.758 139 L CB -0.636 41.387 42.059 -0.061 0.000 0.889 139 L HN 0.422 nan 8.230 nan 0.000 0.433 140 R N 0.147 120.620 120.500 -0.045 0.000 2.438 140 R HA -0.190 4.150 4.340 -0.000 0.000 0.227 140 R C 1.421 177.716 176.300 -0.008 0.000 1.153 140 R CA 1.079 57.161 56.100 -0.030 0.000 1.059 140 R CB 0.004 30.279 30.300 -0.042 0.000 0.831 140 R HN 0.540 nan 8.270 nan 0.000 0.487 141 Q N -0.439 119.359 119.800 -0.004 0.000 2.159 141 Q HA 0.200 4.540 4.340 -0.000 0.000 0.217 141 Q C -0.500 175.536 176.000 0.060 0.000 0.818 141 Q CA -0.340 55.475 55.803 0.020 0.000 1.008 141 Q CB 0.823 29.567 28.738 0.010 0.000 1.148 141 Q HN 0.242 nan 8.270 nan 0.000 0.491 142 L N 1.227 122.492 121.223 0.069 0.000 2.453 142 L HA 0.332 4.672 4.340 -0.000 0.000 0.261 142 L C 0.273 177.286 176.870 0.238 0.000 1.179 142 L CA -0.178 54.785 54.840 0.205 0.000 0.813 142 L CB 0.439 42.570 42.059 0.119 0.000 1.110 142 L HN -0.009 nan 8.230 nan 0.000 0.466 143 R N -0.099 120.604 120.500 0.337 0.000 2.808 143 R HA 0.574 4.914 4.340 -0.000 0.000 0.272 143 R C -0.821 175.412 176.300 -0.111 0.000 0.995 143 R CA -0.761 55.336 56.100 -0.005 0.000 0.917 143 R CB 1.882 32.112 30.300 -0.118 0.000 1.217 143 R HN 0.718 nan 8.270 nan 0.000 0.471 144 T N -3.138 111.367 114.554 -0.081 0.000 2.908 144 T HA 0.293 4.643 4.350 -0.000 0.000 0.290 144 T C 0.918 175.570 174.700 -0.080 0.000 1.034 144 T CA -0.911 61.148 62.100 -0.068 0.000 1.010 144 T CB 2.370 71.223 68.868 -0.025 0.000 1.068 144 T HN 0.602 nan 8.240 nan 0.000 0.481 145 K N 0.717 121.076 120.400 -0.069 0.000 2.218 145 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 145 K C 1.990 178.565 176.600 -0.041 0.000 1.046 145 K CA 1.464 57.716 56.287 -0.058 0.000 0.933 145 K CB -0.667 31.808 32.500 -0.041 0.000 0.728 145 K HN 0.722 nan 8.250 nan 0.000 0.454 146 A N 2.342 125.143 122.820 -0.032 0.000 1.824 146 A HA -0.163 4.156 4.320 -0.000 0.000 0.215 146 A C 1.458 179.028 177.584 -0.022 0.000 1.244 146 A CA 1.734 53.758 52.037 -0.022 0.000 0.604 146 A CB -0.930 18.061 19.000 -0.015 0.000 0.900 146 A HN 0.611 nan 8.150 nan 0.000 0.455 147 D N -0.121 120.266 120.400 -0.021 0.000 2.411 147 D HA -0.050 4.590 4.640 -0.000 0.000 0.226 147 D C 1.259 177.544 176.300 -0.024 0.000 0.988 147 D CA 0.960 54.949 54.000 -0.017 0.000 0.938 147 D CB -0.523 40.270 40.800 -0.011 0.000 0.883 147 D HN 0.172 nan 8.370 nan 0.000 0.525 148 V N 1.016 120.908 119.914 -0.036 0.000 2.326 148 V HA -0.142 3.978 4.120 -0.000 0.000 0.238 148 V C 2.427 178.504 176.094 -0.028 0.000 1.038 148 V CA 1.643 63.917 62.300 -0.043 0.000 1.032 148 V CB -0.341 31.443 31.823 -0.066 0.000 0.675 148 V HN 0.322 nan 8.190 nan 0.000 0.467 149 E N 0.790 120.974 120.200 -0.026 0.000 2.358 149 E HA -0.220 4.129 4.350 -0.000 0.000 0.195 149 E C 2.150 178.742 176.600 -0.013 0.000 1.010 149 E CA 0.639 57.028 56.400 -0.018 0.000 0.856 149 E CB -0.389 29.300 29.700 -0.017 0.000 0.795 149 E HN 0.483 nan 8.360 nan 0.000 0.504 150 R N 1.426 121.918 120.500 -0.014 0.000 2.200 150 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 150 R C 1.848 178.143 176.300 -0.007 0.000 1.127 150 R CA 1.014 57.109 56.100 -0.009 0.000 0.989 150 R CB -0.111 30.183 30.300 -0.009 0.000 0.869 150 R HN 0.303 nan 8.270 nan 0.000 0.459 151 L N -0.511 120.707 121.223 -0.008 0.000 2.298 151 L HA 0.111 4.450 4.340 -0.000 0.000 0.209 151 L C 1.346 178.213 176.870 -0.005 0.000 1.084 151 L CA 0.449 55.286 54.840 -0.005 0.000 0.816 151 L CB -0.047 42.009 42.059 -0.006 0.000 0.967 151 L HN 0.007 nan 8.230 nan 0.000 0.460 152 R N 0.336 120.832 120.500 -0.007 0.000 3.081 152 R HA 0.087 4.426 4.340 -0.000 0.000 0.280 152 R C 1.114 177.411 176.300 -0.005 0.000 1.372 152 R CA -0.332 55.765 56.100 -0.006 0.000 1.242 152 R CB 0.108 30.404 30.300 -0.008 0.000 1.316 152 R HN 0.125 nan 8.270 nan 0.000 0.585 153 K N 0.904 121.301 120.400 -0.004 0.000 1.964 153 K HA -0.062 4.258 4.320 -0.000 0.000 0.218 153 K C 1.180 177.778 176.600 -0.003 0.000 1.043 153 K CA 1.584 57.868 56.287 -0.004 0.000 0.966 153 K CB -0.634 31.864 32.500 -0.003 0.000 0.739 153 K HN 0.507 nan 8.250 nan 0.000 0.443 154 G N 1.499 110.298 108.800 -0.002 0.000 2.385 154 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.294 154 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.294 154 G C -0.016 174.883 174.900 -0.001 0.000 1.070 154 G CA 1.337 46.437 45.100 -0.001 0.000 1.172 154 G HN 0.719 nan 8.290 nan 0.000 0.516 155 E N 0.000 120.199 120.200 -0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440