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 1xi3_1_B DATA FIRST_RESID 2 DATA SEQUENCE NLRNKLKLYV ITDRRLKPEV ESVREALEGG ATAIQMRIKN APTREMYEIG DATA SEQUENCE KTLRQLTREY DALFFVDDRV DVALAVDADG VQLGPEDMPI EVAKEIAPNL DATA SEQUENCE IIGASVYSLE EALEAEKKGA DYLGAGSVFP TXXXXDARVI GLEGLRKIVE DATA SEQUENCE SVKIPVVAIG GINKDNAREV LKTGVDGIAV ISAVMGAEDV RKATEELRKI DATA SEQUENCE VEEVLG 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.533 175.510 0.039 0.000 1.280 2 N CA 0.000 53.068 53.050 0.030 0.000 0.885 2 N CB 0.000 38.506 38.487 0.032 0.000 1.341 3 L N 0.692 121.946 121.223 0.052 0.000 1.990 3 L HA 0.085 4.425 4.340 0.000 0.000 0.213 3 L C 2.475 179.366 176.870 0.035 0.000 1.072 3 L CA 2.121 56.999 54.840 0.064 0.000 0.755 3 L CB -0.835 41.281 42.059 0.094 0.000 0.889 3 L HN 0.684 nan 8.230 nan 0.000 0.432 4 R N -0.734 119.784 120.500 0.030 0.000 2.083 4 R HA -0.198 4.143 4.340 0.000 0.000 0.237 4 R C 2.129 178.436 176.300 0.011 0.000 1.137 4 R CA 1.847 57.956 56.100 0.015 0.000 0.951 4 R CB -0.267 30.044 30.300 0.020 0.000 0.851 4 R HN 0.513 nan 8.270 nan 0.000 0.434 5 N N 0.096 118.808 118.700 0.019 0.000 2.142 5 N HA -0.117 4.623 4.740 0.000 0.000 0.186 5 N C 1.602 177.127 175.510 0.025 0.000 1.023 5 N CA 1.274 54.336 53.050 0.019 0.000 0.852 5 N CB -0.073 38.426 38.487 0.020 0.000 0.998 5 N HN 0.064 nan 8.380 nan 0.000 0.424 6 K N 0.726 121.145 120.400 0.031 0.000 2.439 6 K HA 0.173 4.493 4.320 0.000 0.000 0.197 6 K C 1.907 178.540 176.600 0.056 0.000 1.041 6 K CA 0.083 56.395 56.287 0.042 0.000 0.970 6 K CB -0.354 32.174 32.500 0.048 0.000 0.773 6 K HN 0.311 nan 8.250 nan 0.000 0.479 7 L N 1.213 122.456 121.223 0.034 0.000 2.599 7 L HA 0.041 4.381 4.340 0.000 0.000 0.230 7 L C 2.361 179.268 176.870 0.060 0.000 1.141 7 L CA 0.592 55.455 54.840 0.038 0.000 0.877 7 L CB -0.396 41.599 42.059 -0.106 0.000 1.009 7 L HN 0.337 nan 8.230 nan 0.000 0.447 8 K N 0.634 121.061 120.400 0.045 0.000 2.032 8 K HA -0.159 4.161 4.320 0.000 0.000 0.209 8 K C 0.672 177.307 176.600 0.059 0.000 1.048 8 K CA 1.128 57.439 56.287 0.040 0.000 0.927 8 K CB -0.064 32.453 32.500 0.029 0.000 0.712 8 K HN 0.106 nan 8.250 nan 0.000 0.441 9 L N 1.040 122.306 121.223 0.072 0.000 2.377 9 L HA 0.324 4.664 4.340 0.000 0.000 0.270 9 L C -1.867 175.072 176.870 0.115 0.000 0.991 9 L CA -0.935 53.954 54.840 0.082 0.000 0.851 9 L CB 1.402 43.489 42.059 0.047 0.000 1.218 9 L HN 0.217 nan 8.230 nan 0.000 0.420 10 Y N 4.869 125.170 120.300 0.001 0.000 2.356 10 Y HA 0.688 5.238 4.550 0.000 0.000 0.334 10 Y C -1.026 174.890 175.900 0.027 0.000 0.958 10 Y CA -0.727 57.380 58.100 0.011 0.000 1.196 10 Y CB 1.380 39.819 38.460 -0.035 0.000 1.137 10 Y HN 0.347 nan 8.280 nan 0.000 0.485 11 V N 8.035 127.984 119.914 0.059 0.000 2.417 11 V HA 0.400 4.520 4.120 0.000 0.000 0.291 11 V C -0.171 175.968 176.094 0.075 0.000 1.024 11 V CA -0.754 61.594 62.300 0.080 0.000 0.861 11 V CB 1.507 33.342 31.823 0.020 0.000 0.985 11 V HN 0.635 nan 8.190 nan 0.000 0.436 12 I N 3.959 124.612 120.570 0.138 0.000 2.412 12 I HA 0.404 4.574 4.170 0.000 0.000 0.296 12 I C 0.847 177.023 176.117 0.097 0.000 0.987 12 I CA -0.407 60.979 61.300 0.144 0.000 1.180 12 I CB 2.238 40.350 38.000 0.186 0.000 1.340 12 I HN 0.730 nan 8.210 nan 0.000 0.455 13 T N 0.614 115.224 114.554 0.093 0.000 2.860 13 T HA 0.225 4.575 4.350 0.000 0.000 0.299 13 T C -0.427 174.312 174.700 0.065 0.000 1.045 13 T CA -0.438 61.704 62.100 0.070 0.000 1.071 13 T CB 1.354 70.266 68.868 0.074 0.000 0.985 13 T HN 0.608 nan 8.240 nan 0.000 0.537 14 D N 0.300 120.729 120.400 0.049 0.000 2.319 14 D HA 0.155 4.795 4.640 0.000 0.000 0.237 14 D C 1.066 177.386 176.300 0.034 0.000 1.353 14 D CA -0.783 53.244 54.000 0.044 0.000 0.992 14 D CB 1.047 41.873 40.800 0.043 0.000 1.368 14 D HN 0.753 nan 8.370 nan 0.000 0.564 15 R N 2.267 122.787 120.500 0.033 0.000 2.285 15 R HA 0.043 4.383 4.340 0.000 0.000 0.213 15 R C 1.318 177.631 176.300 0.022 0.000 1.068 15 R CA 0.518 56.634 56.100 0.026 0.000 1.004 15 R CB 0.007 30.323 30.300 0.027 0.000 0.873 15 R HN 0.151 nan 8.270 nan 0.000 0.467 16 R N 0.604 121.118 120.500 0.024 0.000 2.193 16 R HA 0.019 4.359 4.340 0.000 0.000 0.229 16 R C 1.749 178.060 176.300 0.018 0.000 1.110 16 R CA 1.200 57.313 56.100 0.020 0.000 0.988 16 R CB -0.118 30.195 30.300 0.022 0.000 0.871 16 R HN 0.315 nan 8.270 nan 0.000 0.458 17 L N -1.112 120.122 121.223 0.019 0.000 2.445 17 L HA 0.184 4.524 4.340 0.000 0.000 0.207 17 L C 0.308 177.185 176.870 0.012 0.000 1.053 17 L CA 0.543 55.392 54.840 0.016 0.000 0.841 17 L CB 0.343 42.413 42.059 0.018 0.000 1.074 17 L HN -0.092 nan 8.230 nan 0.000 0.479 18 K N -0.736 119.671 120.400 0.012 0.000 2.562 18 K HA 0.358 4.678 4.320 0.000 0.000 0.267 18 K C -2.671 173.935 176.600 0.008 0.000 0.938 18 K CA -1.691 54.600 56.287 0.008 0.000 0.840 18 K CB 2.582 35.084 32.500 0.004 0.000 1.390 18 K HN -0.338 nan 8.250 nan 0.000 0.428 19 P HA 0.000 nan 4.420 nan 0.000 0.267 19 P C -0.191 177.110 177.300 0.002 0.000 1.200 19 P CA 0.188 63.291 63.100 0.005 0.000 0.772 19 P CB 0.682 32.382 31.700 0.000 0.000 0.855 20 E N 1.018 121.222 120.200 0.006 0.000 2.051 20 E HA -0.147 4.203 4.350 0.000 0.000 0.192 20 E C 1.775 178.364 176.600 -0.018 0.000 0.991 20 E CA 1.290 57.693 56.400 0.005 0.000 0.799 20 E CB -0.713 28.999 29.700 0.020 0.000 0.748 20 E HN 0.144 nan 8.360 nan 0.000 0.449 21 V N 1.366 121.265 119.914 -0.025 0.000 2.261 21 V HA -0.295 3.825 4.120 0.000 0.000 0.246 21 V C 2.533 178.600 176.094 -0.045 0.000 1.047 21 V CA 2.177 64.450 62.300 -0.045 0.000 1.015 21 V CB -0.880 30.918 31.823 -0.041 0.000 0.642 21 V HN 0.465 nan 8.190 nan 0.000 0.446 22 E N 0.990 121.172 120.200 -0.031 0.000 2.077 22 E HA -0.252 4.098 4.350 0.000 0.000 0.193 22 E C 2.303 178.880 176.600 -0.039 0.000 0.989 22 E CA 1.631 58.012 56.400 -0.031 0.000 0.800 22 E CB -1.428 28.260 29.700 -0.020 0.000 0.746 22 E HN 0.905 nan 8.360 nan 0.000 0.452 23 S N 0.611 116.292 115.700 -0.032 0.000 2.383 23 S HA -0.110 4.360 4.470 0.000 0.000 0.227 23 S C 2.220 176.788 174.600 -0.054 0.000 1.026 23 S CA 1.135 59.315 58.200 -0.033 0.000 0.981 23 S CB -0.680 62.511 63.200 -0.015 0.000 0.818 23 S HN 0.348 nan 8.310 nan 0.000 0.472 24 V N 2.484 122.361 119.914 -0.062 0.000 2.427 24 V HA -0.106 4.014 4.120 0.000 0.000 0.248 24 V C 2.926 178.928 176.094 -0.154 0.000 1.051 24 V CA 2.017 64.259 62.300 -0.096 0.000 1.048 24 V CB -0.902 30.864 31.823 -0.096 0.000 0.666 24 V HN 0.537 nan 8.190 nan 0.000 0.456 25 R N 0.103 120.523 120.500 -0.133 0.000 2.083 25 R HA -0.185 4.155 4.340 0.000 0.000 0.237 25 R C 2.307 178.492 176.300 -0.193 0.000 1.137 25 R CA 1.787 57.789 56.100 -0.162 0.000 0.951 25 R CB -0.168 30.086 30.300 -0.077 0.000 0.851 25 R HN 0.483 nan 8.270 nan 0.000 0.434 26 E N 0.412 120.540 120.200 -0.121 0.000 2.077 26 E HA -0.155 4.195 4.350 0.000 0.000 0.193 26 E C 1.927 178.453 176.600 -0.124 0.000 0.989 26 E CA 1.289 57.629 56.400 -0.099 0.000 0.800 26 E CB -0.342 29.323 29.700 -0.058 0.000 0.746 26 E HN 0.477 nan 8.360 nan 0.000 0.452 27 A N 1.307 124.053 122.820 -0.124 0.000 1.902 27 A HA -0.144 4.176 4.320 0.000 0.000 0.217 27 A C 2.412 179.887 177.584 -0.181 0.000 1.181 27 A CA 1.152 53.120 52.037 -0.115 0.000 0.623 27 A CB -0.729 18.220 19.000 -0.086 0.000 0.818 27 A HN 0.171 nan 8.150 nan 0.000 0.443 28 L N -0.808 120.227 121.223 -0.313 0.000 2.056 28 L HA -0.200 4.140 4.340 0.000 0.000 0.207 28 L C 2.578 179.107 176.870 -0.568 0.000 1.078 28 L CA 1.593 56.110 54.840 -0.538 0.000 0.749 28 L CB -0.634 40.868 42.059 -0.928 0.000 0.901 28 L HN 0.465 nan 8.230 nan 0.000 0.433 29 E N -0.006 119.910 120.200 -0.474 0.000 2.130 29 E HA -0.210 4.140 4.350 0.000 0.000 0.196 29 E C 2.043 178.605 176.600 -0.063 0.000 0.998 29 E CA 1.176 57.482 56.400 -0.157 0.000 0.806 29 E CB -0.292 29.365 29.700 -0.071 0.000 0.738 29 E HN 0.570 nan 8.360 nan 0.000 0.459 30 G N -0.813 107.935 108.800 -0.086 0.000 2.920 30 G HA2 0.161 4.121 3.960 0.000 0.000 0.208 30 G HA3 0.161 4.121 3.960 0.000 0.000 0.208 30 G C 0.960 175.843 174.900 -0.028 0.000 1.159 30 G CA 0.314 45.389 45.100 -0.042 0.000 0.784 30 G HN 0.418 nan 8.290 nan 0.000 0.535 31 G N -1.375 107.402 108.800 -0.039 0.000 2.154 31 G HA2 0.185 4.145 3.960 0.000 0.000 0.186 31 G HA3 0.185 4.145 3.960 0.000 0.000 0.186 31 G C 0.478 175.369 174.900 -0.015 0.000 1.000 31 G CA 0.059 45.153 45.100 -0.010 0.000 0.664 31 G HN 1.256 nan 8.290 nan 0.000 0.513 32 A N 0.517 123.310 122.820 -0.045 0.000 2.540 32 A HA 0.559 4.879 4.320 0.000 0.000 0.239 32 A C 1.622 179.192 177.584 -0.023 0.000 1.061 32 A CA 1.822 53.838 52.037 -0.035 0.000 0.758 32 A CB 0.232 19.195 19.000 -0.061 0.000 0.991 32 A HN 1.579 nan 8.150 nan 0.000 0.502 33 T N -0.971 113.582 114.554 -0.002 0.000 3.014 33 T HA 0.543 4.893 4.350 0.000 0.000 0.250 33 T C 0.417 175.118 174.700 0.001 0.000 1.060 33 T CA 0.659 62.766 62.100 0.012 0.000 1.040 33 T CB 0.043 68.928 68.868 0.029 0.000 0.971 33 T HN 1.724 nan 8.240 nan 0.000 0.497 34 A N 1.153 123.948 122.820 -0.043 0.000 2.488 34 A HA 0.705 5.025 4.320 0.000 0.000 0.298 34 A C -1.358 176.090 177.584 -0.226 0.000 1.044 34 A CA -0.845 51.126 52.037 -0.111 0.000 0.693 34 A CB 1.254 20.172 19.000 -0.137 0.000 1.272 34 A HN 0.270 nan 8.150 nan 0.000 0.402 35 I N 1.460 121.959 120.570 -0.119 0.000 2.465 35 I HA 0.435 4.605 4.170 0.000 0.000 0.291 35 I C -0.086 176.067 176.117 0.060 0.000 1.014 35 I CA -0.228 61.048 61.300 -0.039 0.000 1.093 35 I CB 1.718 39.759 38.000 0.068 0.000 1.267 35 I HN 0.866 nan 8.210 nan 0.000 0.431 36 Q N 6.347 126.161 119.800 0.024 0.000 2.333 36 Q HA 0.453 4.793 4.340 0.000 0.000 0.268 36 Q C -1.002 175.106 176.000 0.179 0.000 1.007 36 Q CA -0.660 55.229 55.803 0.145 0.000 0.810 36 Q CB 2.189 31.069 28.738 0.237 0.000 1.264 36 Q HN 0.682 nan 8.270 nan 0.000 0.452 37 M N 4.621 124.335 119.600 0.190 0.000 2.143 37 M HA 0.248 4.728 4.480 0.000 0.000 0.348 37 M C -0.888 175.480 176.300 0.114 0.000 1.375 37 M CA 0.153 55.569 55.300 0.192 0.000 1.124 37 M CB 0.298 33.065 32.600 0.278 0.000 1.669 37 M HN 0.540 nan 8.290 nan 0.000 0.469 38 R N 6.671 127.235 120.500 0.106 0.000 2.467 38 R HA 0.530 4.870 4.340 0.000 0.000 0.299 38 R C -2.036 174.307 176.300 0.073 0.000 1.120 38 R CA -0.343 55.809 56.100 0.086 0.000 0.940 38 R CB 0.754 31.110 30.300 0.092 0.000 1.161 38 R HN 0.811 nan 8.270 nan 0.000 0.506 39 I N 4.503 125.112 120.570 0.065 0.000 2.410 39 I HA 0.276 4.446 4.170 0.000 0.000 0.286 39 I C 1.106 177.252 176.117 0.048 0.000 1.009 39 I CA -0.326 61.008 61.300 0.056 0.000 1.111 39 I CB 1.900 39.936 38.000 0.060 0.000 1.262 39 I HN 0.711 nan 8.210 nan 0.000 0.443 40 K N 4.458 124.883 120.400 0.042 0.000 2.031 40 K HA 0.063 4.383 4.320 0.000 0.000 0.205 40 K C 0.616 177.235 176.600 0.032 0.000 1.049 40 K CA 1.431 57.740 56.287 0.036 0.000 0.939 40 K CB -0.342 32.177 32.500 0.032 0.000 0.717 40 K HN 0.769 nan 8.250 nan 0.000 0.438 41 N N -0.847 117.872 118.700 0.031 0.000 2.685 41 N HA 0.547 5.287 4.740 0.000 0.000 0.252 41 N C -1.494 174.033 175.510 0.029 0.000 1.261 41 N CA 0.156 53.223 53.050 0.027 0.000 0.768 41 N CB 1.968 40.468 38.487 0.023 0.000 1.304 41 N HN 0.621 nan 8.380 nan 0.000 0.536 42 A N 1.591 124.431 122.820 0.033 0.000 2.587 42 A HA 0.816 5.136 4.320 0.000 0.000 0.293 42 A C -2.790 174.816 177.584 0.038 0.000 1.087 42 A CA -1.305 50.753 52.037 0.035 0.000 0.692 42 A CB 0.946 19.970 19.000 0.041 0.000 1.291 42 A HN 0.209 nan 8.150 nan 0.000 0.407 43 P HA 0.221 nan 4.420 nan 0.000 0.269 43 P C 0.916 178.247 177.300 0.051 0.000 1.209 43 P CA 0.127 63.250 63.100 0.038 0.000 0.776 43 P CB 0.358 32.080 31.700 0.036 0.000 0.876 44 T N 1.114 115.697 114.554 0.047 0.000 2.737 44 T HA -0.215 4.135 4.350 0.000 0.000 0.269 44 T C 1.759 176.517 174.700 0.096 0.000 1.040 44 T CA 1.691 63.827 62.100 0.061 0.000 1.142 44 T CB -0.316 68.573 68.868 0.035 0.000 0.861 44 T HN 0.394 nan 8.240 nan 0.000 0.456 45 R N 1.440 121.989 120.500 0.081 0.000 2.091 45 R HA -0.068 4.272 4.340 0.000 0.000 0.238 45 R C 2.256 178.655 176.300 0.165 0.000 1.136 45 R CA 1.911 58.084 56.100 0.122 0.000 0.959 45 R CB -0.493 29.854 30.300 0.079 0.000 0.856 45 R HN 0.587 nan 8.270 nan 0.000 0.437 46 E N -0.395 119.869 120.200 0.106 0.000 2.072 46 E HA -0.191 4.159 4.350 0.000 0.000 0.191 46 E C 1.872 178.526 176.600 0.091 0.000 0.985 46 E CA 1.484 57.935 56.400 0.085 0.000 0.801 46 E CB -0.075 29.660 29.700 0.059 0.000 0.750 46 E HN 0.393 nan 8.360 nan 0.000 0.452 47 M N -0.217 119.446 119.600 0.105 0.000 2.108 47 M HA -0.186 4.294 4.480 0.000 0.000 0.261 47 M C 2.255 178.637 176.300 0.137 0.000 1.066 47 M CA 1.619 56.985 55.300 0.109 0.000 1.107 47 M CB -0.487 32.176 32.600 0.105 0.000 1.356 47 M HN 0.268 nan 8.290 nan 0.000 0.406 48 Y N 1.397 121.727 120.300 0.049 0.000 2.145 48 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 48 Y C 2.358 178.289 175.900 0.051 0.000 1.145 48 Y CA 1.579 59.710 58.100 0.052 0.000 1.148 48 Y CB 0.012 38.494 38.460 0.037 0.000 0.981 48 Y HN 0.137 nan 8.280 nan 0.000 0.507 49 E N 0.647 120.791 120.200 -0.092 0.000 2.051 49 E HA -0.195 4.155 4.350 0.000 0.000 0.192 49 E C 2.323 178.839 176.600 -0.140 0.000 0.991 49 E CA 1.690 57.985 56.400 -0.175 0.000 0.799 49 E CB -0.397 29.296 29.700 -0.013 0.000 0.748 49 E HN 0.637 nan 8.360 nan 0.000 0.449 50 I N 0.770 121.310 120.570 -0.051 0.000 2.226 50 I HA -0.179 3.991 4.170 0.000 0.000 0.245 50 I C 2.535 178.629 176.117 -0.037 0.000 1.100 50 I CA 1.267 62.548 61.300 -0.031 0.000 1.374 50 I CB -0.666 37.343 38.000 0.016 0.000 1.057 50 I HN 0.114 nan 8.210 nan 0.000 0.413 51 G N 0.918 109.727 108.800 0.015 0.000 2.442 51 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 51 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 51 G C 1.748 176.635 174.900 -0.022 0.000 1.141 51 G CA 0.685 45.864 45.100 0.130 0.000 0.763 51 G HN 0.323 nan 8.290 nan 0.000 0.554 52 K N -0.290 119.997 120.400 -0.188 0.000 2.057 52 K HA -0.067 4.253 4.320 0.000 0.000 0.207 52 K C 2.794 179.284 176.600 -0.184 0.000 1.049 52 K CA 1.599 57.754 56.287 -0.219 0.000 0.931 52 K CB -0.255 32.035 32.500 -0.351 0.000 0.714 52 K HN 0.247 nan 8.250 nan 0.000 0.440 53 T N 1.882 116.331 114.554 -0.175 0.000 2.777 53 T HA -0.058 4.292 4.350 0.000 0.000 0.266 53 T C 1.816 176.381 174.700 -0.225 0.000 1.040 53 T CA 0.915 62.920 62.100 -0.158 0.000 1.141 53 T CB -0.105 68.694 68.868 -0.115 0.000 0.868 53 T HN 0.112 nan 8.240 nan 0.000 0.444 54 L N 0.686 121.715 121.223 -0.323 0.000 2.141 54 L HA -0.021 4.319 4.340 0.000 0.000 0.209 54 L C 2.787 179.148 176.870 -0.848 0.000 1.094 54 L CA 1.016 55.509 54.840 -0.579 0.000 0.763 54 L CB -0.473 41.179 42.059 -0.679 0.000 0.908 54 L HN 0.139 nan 8.230 nan 0.000 0.437 55 R N 0.655 120.728 120.500 -0.712 0.000 2.075 55 R HA -0.163 4.177 4.340 0.000 0.000 0.232 55 R C 2.205 178.355 176.300 -0.251 0.000 1.126 55 R CA 1.544 57.372 56.100 -0.453 0.000 0.963 55 R CB -0.295 29.941 30.300 -0.105 0.000 0.858 55 R HN 0.371 nan 8.270 nan 0.000 0.435 56 Q N -0.142 119.540 119.800 -0.198 0.000 2.050 56 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 56 Q C 2.203 178.145 176.000 -0.097 0.000 0.980 56 Q CA 1.818 57.550 55.803 -0.119 0.000 0.840 56 Q CB -0.171 28.509 28.738 -0.096 0.000 0.898 56 Q HN 0.337 nan 8.270 nan 0.000 0.424 57 L N 0.394 121.544 121.223 -0.122 0.000 2.017 57 L HA -0.196 4.144 4.340 0.000 0.000 0.208 57 L C 2.796 179.678 176.870 0.020 0.000 1.073 57 L CA 1.670 56.492 54.840 -0.029 0.000 0.745 57 L CB -0.938 41.070 42.059 -0.084 0.000 0.894 57 L HN 0.447 nan 8.230 nan 0.000 0.432 58 T N -2.472 112.007 114.554 -0.126 0.000 2.720 58 T HA -0.258 4.092 4.350 0.000 0.000 0.268 58 T C 1.970 176.671 174.700 0.001 0.000 1.037 58 T CA 1.129 63.187 62.100 -0.071 0.000 1.144 58 T CB -0.406 68.374 68.868 -0.147 0.000 0.864 58 T HN 0.250 nan 8.240 nan 0.000 0.444 59 R N 1.002 121.479 120.500 -0.038 0.000 2.091 59 R HA -0.061 4.279 4.340 0.000 0.000 0.238 59 R C 2.718 179.003 176.300 -0.025 0.000 1.136 59 R CA 1.697 57.780 56.100 -0.027 0.000 0.959 59 R CB -0.347 29.929 30.300 -0.041 0.000 0.856 59 R HN 0.655 nan 8.270 nan 0.000 0.437 60 E N -0.222 119.965 120.200 -0.023 0.000 2.153 60 E HA -0.198 4.152 4.350 0.000 0.000 0.194 60 E C 0.555 177.004 176.600 -0.251 0.000 0.988 60 E CA 1.172 57.501 56.400 -0.118 0.000 0.811 60 E CB 0.124 29.762 29.700 -0.104 0.000 0.746 60 E HN 0.438 nan 8.360 nan 0.000 0.466 61 Y N -0.244 120.023 120.300 -0.055 0.000 2.555 61 Y HA 0.140 4.690 4.550 0.000 0.000 0.259 61 Y C 0.071 175.949 175.900 -0.037 0.000 1.179 61 Y CA 0.110 58.184 58.100 -0.044 0.000 1.230 61 Y CB 0.681 39.113 38.460 -0.047 0.000 1.146 61 Y HN -0.020 nan 8.280 nan 0.000 0.526 62 D N 0.512 120.945 120.400 0.055 0.000 2.772 62 D HA -0.189 4.452 4.640 0.000 0.000 0.233 62 D C -0.175 176.147 176.300 0.038 0.000 1.143 62 D CA 0.728 54.745 54.000 0.027 0.000 0.700 62 D CB -0.814 39.993 40.800 0.012 0.000 1.076 62 D HN 0.350 nan 8.370 nan 0.000 0.430 63 A N -0.062 122.784 122.820 0.043 0.000 2.306 63 A HA 0.727 5.047 4.320 0.000 0.000 0.330 63 A C 0.304 177.883 177.584 -0.008 0.000 1.146 63 A CA -0.667 51.383 52.037 0.021 0.000 0.827 63 A CB 0.922 19.930 19.000 0.014 0.000 1.178 63 A HN 0.248 nan 8.150 nan 0.000 0.490 64 L N 0.907 122.115 121.223 -0.024 0.000 2.436 64 L HA 0.364 4.704 4.340 0.000 0.000 0.265 64 L C -0.582 176.218 176.870 -0.117 0.000 1.168 64 L CA -0.021 54.748 54.840 -0.117 0.000 0.815 64 L CB 0.583 42.576 42.059 -0.111 0.000 1.109 64 L HN 0.709 nan 8.230 nan 0.000 0.462 65 F N 2.646 122.297 119.950 -0.497 0.000 2.536 65 F HA 0.569 5.096 4.527 0.000 0.000 0.322 65 F C -1.167 174.278 175.800 -0.591 0.000 1.144 65 F CA -1.189 56.583 58.000 -0.380 0.000 0.924 65 F CB 1.062 39.936 39.000 -0.210 0.000 1.181 65 F HN 0.066 nan 8.300 nan 0.000 0.438 66 F N 4.610 124.320 119.950 -0.401 0.000 2.561 66 F HA 0.730 5.257 4.527 0.000 0.000 0.321 66 F C -0.592 174.879 175.800 -0.549 0.000 1.065 66 F CA -1.244 56.539 58.000 -0.361 0.000 0.934 66 F CB 2.074 41.063 39.000 -0.019 0.000 1.215 66 F HN 0.119 nan 8.300 nan 0.000 0.471 67 V N 1.065 120.867 119.914 -0.188 0.000 2.459 67 V HA 0.227 4.347 4.120 0.000 0.000 0.295 67 V C -0.731 175.378 176.094 0.026 0.000 1.029 67 V CA -0.850 61.368 62.300 -0.136 0.000 0.874 67 V CB 1.666 33.394 31.823 -0.159 0.000 0.985 67 V HN 0.633 nan 8.190 nan 0.000 0.438 68 D N 3.817 124.248 120.400 0.052 0.000 2.390 68 D HA 0.220 4.860 4.640 0.000 0.000 0.249 68 D C 0.859 177.184 176.300 0.041 0.000 1.144 68 D CA 1.139 55.176 54.000 0.062 0.000 0.880 68 D CB 0.730 41.572 40.800 0.071 0.000 1.182 68 D HN 0.760 nan 8.370 nan 0.000 0.451 69 D N 2.075 122.494 120.400 0.033 0.000 4.018 69 D HA -0.242 4.398 4.640 0.000 0.000 0.207 69 D C -0.416 175.897 176.300 0.022 0.000 1.219 69 D CA 1.141 55.156 54.000 0.024 0.000 2.366 69 D CB -0.552 40.264 40.800 0.028 0.000 1.202 69 D HN 0.440 nan 8.370 nan 0.000 0.414 70 R N 1.098 121.612 120.500 0.024 0.000 2.325 70 R HA 0.314 4.654 4.340 0.000 0.000 0.323 70 R C 1.400 177.712 176.300 0.021 0.000 1.177 70 R CA 0.047 56.162 56.100 0.024 0.000 1.018 70 R CB 0.429 30.749 30.300 0.033 0.000 1.070 70 R HN 0.242 nan 8.270 nan 0.000 0.495 71 V N 2.408 122.333 119.914 0.019 0.000 2.427 71 V HA -0.268 3.852 4.120 0.000 0.000 0.248 71 V C 2.032 178.139 176.094 0.022 0.000 1.051 71 V CA 2.198 64.509 62.300 0.019 0.000 1.048 71 V CB -0.377 31.456 31.823 0.016 0.000 0.666 71 V HN 0.649 nan 8.190 nan 0.000 0.456 72 D N 0.594 121.008 120.400 0.024 0.000 2.104 72 D HA -0.174 4.466 4.640 0.000 0.000 0.194 72 D C 2.041 178.370 176.300 0.049 0.000 0.994 72 D CA 1.688 55.705 54.000 0.028 0.000 0.830 72 D CB -0.839 39.973 40.800 0.020 0.000 0.959 72 D HN 0.353 nan 8.370 nan 0.000 0.452 73 V N 1.590 121.539 119.914 0.058 0.000 2.307 73 V HA -0.161 3.959 4.120 0.000 0.000 0.245 73 V C 2.956 179.098 176.094 0.079 0.000 1.045 73 V CA 1.775 64.132 62.300 0.095 0.000 1.024 73 V CB -1.000 30.876 31.823 0.089 0.000 0.651 73 V HN 0.392 nan 8.190 nan 0.000 0.449 74 A N 0.008 122.842 122.820 0.023 0.000 1.883 74 A HA -0.203 4.117 4.320 0.000 0.000 0.217 74 A C 2.232 179.830 177.584 0.025 0.000 1.186 74 A CA 2.047 54.074 52.037 -0.016 0.000 0.624 74 A CB -0.621 18.358 19.000 -0.035 0.000 0.822 74 A HN 0.499 nan 8.150 nan 0.000 0.444 75 L N -0.903 120.343 121.223 0.038 0.000 2.017 75 L HA -0.211 4.129 4.340 0.000 0.000 0.208 75 L C 3.112 180.027 176.870 0.076 0.000 1.073 75 L CA 1.177 56.044 54.840 0.045 0.000 0.745 75 L CB -0.601 41.478 42.059 0.034 0.000 0.894 75 L HN 0.444 nan 8.230 nan 0.000 0.432 76 A N -0.120 122.764 122.820 0.108 0.000 1.972 76 A HA -0.140 4.180 4.320 0.000 0.000 0.219 76 A C 2.048 179.787 177.584 0.258 0.000 1.169 76 A CA 1.856 54.000 52.037 0.177 0.000 0.635 76 A CB -0.698 18.426 19.000 0.207 0.000 0.810 76 A HN 0.371 nan 8.150 nan 0.000 0.446 77 V N -3.875 116.160 119.914 0.202 0.000 3.542 77 V HA 0.256 4.376 4.120 0.000 0.000 0.296 77 V C 0.397 176.570 176.094 0.131 0.000 1.364 77 V CA 0.825 63.219 62.300 0.157 0.000 1.118 77 V CB -0.436 31.486 31.823 0.165 0.000 0.972 77 V HN 0.458 nan 8.190 nan 0.000 0.430 78 D N 0.788 121.249 120.400 0.101 0.000 2.723 78 D HA -0.175 4.465 4.640 0.000 0.000 0.236 78 D C 0.505 176.849 176.300 0.074 0.000 1.138 78 D CA 0.931 54.973 54.000 0.070 0.000 0.676 78 D CB -1.112 39.722 40.800 0.058 0.000 1.069 78 D HN 1.153 nan 8.370 nan 0.000 0.430 79 A N 0.071 122.923 122.820 0.054 0.000 2.406 79 A HA 0.175 4.496 4.320 0.000 0.000 0.243 79 A C 1.431 178.954 177.584 -0.102 0.000 1.082 79 A CA 0.458 52.478 52.037 -0.029 0.000 0.786 79 A CB 0.412 19.218 19.000 -0.323 0.000 1.029 79 A HN 0.263 nan 8.150 nan 0.000 0.495 80 D N 0.372 120.640 120.400 -0.219 0.000 2.219 80 D HA 0.124 4.764 4.640 0.000 0.000 0.205 80 D C 0.933 177.120 176.300 -0.187 0.000 0.970 80 D CA 1.895 55.743 54.000 -0.253 0.000 0.851 80 D CB 0.176 40.727 40.800 -0.414 0.000 0.943 80 D HN 0.748 nan 8.370 nan 0.000 0.488 81 G N -0.778 107.895 108.800 -0.210 0.000 2.488 81 G HA2 0.413 4.373 3.960 0.000 0.000 0.301 81 G HA3 0.413 4.373 3.960 0.000 0.000 0.301 81 G C -2.022 173.033 174.900 0.259 0.000 1.339 81 G CA -0.377 44.828 45.100 0.176 0.000 0.803 81 G HN 0.052 nan 8.290 nan 0.000 0.482 82 V N -0.574 119.526 119.914 0.311 0.000 2.841 82 V HA 0.770 4.890 4.120 0.000 0.000 0.310 82 V C -1.223 174.946 176.094 0.126 0.000 1.090 82 V CA -0.684 61.721 62.300 0.174 0.000 0.930 82 V CB 2.066 33.931 31.823 0.069 0.000 1.014 82 V HN 1.003 nan 8.190 nan 0.000 0.425 83 Q N 4.496 124.342 119.800 0.076 0.000 2.290 83 Q HA 0.711 5.051 4.340 0.000 0.000 0.259 83 Q C -1.757 174.223 176.000 -0.034 0.000 0.941 83 Q CA -0.112 55.674 55.803 -0.027 0.000 0.912 83 Q CB 1.560 30.309 28.738 0.019 0.000 1.244 83 Q HN 0.755 nan 8.270 nan 0.000 0.441 84 L N 3.138 124.312 121.223 -0.081 0.000 2.385 84 L HA 0.850 5.190 4.340 0.000 0.000 0.273 84 L C 0.275 177.116 176.870 -0.049 0.000 0.990 84 L CA -0.913 53.898 54.840 -0.049 0.000 0.821 84 L CB 2.229 44.259 42.059 -0.049 0.000 1.279 84 L HN 0.777 nan 8.230 nan 0.000 0.412 85 G N 1.522 110.319 108.800 -0.006 0.000 2.932 85 G HA2 0.525 4.485 3.960 0.000 0.000 0.283 85 G HA3 0.525 4.485 3.960 0.000 0.000 0.283 85 G C -2.296 172.625 174.900 0.035 0.000 1.336 85 G CA -1.167 43.953 45.100 0.034 0.000 1.056 85 G HN 0.383 nan 8.290 nan 0.000 0.522 86 P HA -0.019 nan 4.420 nan 0.000 0.221 86 P C 1.013 178.320 177.300 0.011 0.000 1.145 86 P CA 1.093 64.211 63.100 0.030 0.000 0.795 86 P CB 0.349 32.065 31.700 0.027 0.000 0.775 87 E N -1.135 119.073 120.200 0.013 0.000 2.463 87 E HA 0.046 4.397 4.350 0.000 0.000 0.193 87 E C -0.023 176.581 176.600 0.007 0.000 1.041 87 E CA -0.056 56.347 56.400 0.005 0.000 0.879 87 E CB 0.116 29.818 29.700 0.003 0.000 0.997 87 E HN 0.349 nan 8.360 nan 0.000 0.478 88 D N 0.142 120.547 120.400 0.008 0.000 2.569 88 D HA 0.166 4.807 4.640 0.000 0.000 0.266 88 D C 0.004 176.305 176.300 0.002 0.000 1.164 88 D CA -0.775 53.229 54.000 0.006 0.000 1.071 88 D CB 0.597 41.401 40.800 0.006 0.000 1.183 88 D HN -0.106 nan 8.370 nan 0.000 0.613 89 M N 1.224 120.825 119.600 0.001 0.000 2.261 89 M HA 0.118 4.598 4.480 0.000 0.000 0.350 89 M C -2.350 173.946 176.300 -0.006 0.000 1.343 89 M CA -0.535 54.765 55.300 -0.001 0.000 1.003 89 M CB 0.353 32.954 32.600 0.001 0.000 1.848 89 M HN -0.020 nan 8.290 nan 0.000 0.456 90 P HA 0.027 nan 4.420 nan 0.000 0.267 90 P C 0.601 177.893 177.300 -0.013 0.000 1.200 90 P CA 0.201 63.295 63.100 -0.010 0.000 0.772 90 P CB 0.370 32.065 31.700 -0.007 0.000 0.855 91 I N 1.903 122.461 120.570 -0.020 0.000 2.151 91 I HA -0.300 3.870 4.170 0.000 0.000 0.243 91 I C 2.340 178.447 176.117 -0.016 0.000 1.080 91 I CA 1.684 62.969 61.300 -0.025 0.000 1.339 91 I CB -0.568 37.409 38.000 -0.037 0.000 1.039 91 I HN 0.529 nan 8.210 nan 0.000 0.409 92 E N 1.208 121.401 120.200 -0.013 0.000 2.153 92 E HA -0.164 4.186 4.350 0.000 0.000 0.194 92 E C 2.180 178.777 176.600 -0.004 0.000 0.988 92 E CA 1.588 57.983 56.400 -0.008 0.000 0.811 92 E CB -0.816 28.880 29.700 -0.007 0.000 0.746 92 E HN 0.402 nan 8.360 nan 0.000 0.466 93 V N 1.997 121.908 119.914 -0.004 0.000 2.379 93 V HA -0.126 3.994 4.120 0.000 0.000 0.245 93 V C 2.778 178.872 176.094 0.000 0.000 1.044 93 V CA 1.650 63.949 62.300 -0.002 0.000 1.036 93 V CB -0.880 30.942 31.823 -0.002 0.000 0.664 93 V HN 0.423 nan 8.190 nan 0.000 0.453 94 A N -0.010 122.810 122.820 -0.001 0.000 1.908 94 A HA -0.254 4.066 4.320 0.000 0.000 0.218 94 A C 2.296 179.883 177.584 0.006 0.000 1.181 94 A CA 2.039 54.078 52.037 0.003 0.000 0.627 94 A CB -0.459 18.541 19.000 0.001 0.000 0.818 94 A HN 0.535 nan 8.150 nan 0.000 0.445 95 K N -0.386 120.016 120.400 0.004 0.000 2.097 95 K HA -0.171 4.149 4.320 0.000 0.000 0.206 95 K C 1.978 178.583 176.600 0.008 0.000 1.049 95 K CA 1.658 57.949 56.287 0.007 0.000 0.933 95 K CB -0.184 32.318 32.500 0.004 0.000 0.717 95 K HN 0.656 nan 8.250 nan 0.000 0.442 96 E N 0.771 120.974 120.200 0.005 0.000 2.047 96 E HA -0.172 4.179 4.350 0.000 0.000 0.191 96 E C 2.081 178.685 176.600 0.007 0.000 0.987 96 E CA 1.420 57.823 56.400 0.005 0.000 0.799 96 E CB -0.176 29.526 29.700 0.003 0.000 0.752 96 E HN 0.464 nan 8.360 nan 0.000 0.449 97 I N -2.578 117.996 120.570 0.007 0.000 3.059 97 I HA 0.178 4.348 4.170 0.000 0.000 0.270 97 I C 0.972 177.095 176.117 0.011 0.000 1.238 97 I CA 0.287 61.592 61.300 0.008 0.000 1.478 97 I CB 0.449 38.453 38.000 0.007 0.000 1.097 97 I HN -0.144 nan 8.210 nan 0.000 0.455 98 A N 2.130 124.958 122.820 0.013 0.000 3.370 98 A HA 0.523 4.843 4.320 0.000 0.000 0.295 98 A C -1.959 175.638 177.584 0.020 0.000 1.030 98 A CA -0.803 51.244 52.037 0.017 0.000 0.883 98 A CB -0.171 18.841 19.000 0.020 0.000 1.191 98 A HN 0.113 nan 8.150 nan 0.000 0.507 99 P HA -0.077 nan 4.420 nan 0.000 0.226 99 P C 0.462 177.777 177.300 0.024 0.000 1.153 99 P CA 1.051 64.163 63.100 0.019 0.000 0.777 99 P CB 0.257 31.966 31.700 0.015 0.000 0.794 100 N N -0.710 118.005 118.700 0.025 0.000 2.280 100 N HA 0.099 4.839 4.740 0.000 0.000 0.192 100 N C 0.653 176.185 175.510 0.037 0.000 1.109 100 N CA 0.090 53.158 53.050 0.029 0.000 0.855 100 N CB 0.070 38.571 38.487 0.023 0.000 0.974 100 N HN 0.242 nan 8.380 nan 0.000 0.482 101 L N 1.321 122.569 121.223 0.041 0.000 2.397 101 L HA 0.282 4.622 4.340 0.000 0.000 0.271 101 L C 0.511 177.438 176.870 0.094 0.000 1.148 101 L CA -0.391 54.483 54.840 0.058 0.000 0.825 101 L CB 0.963 43.055 42.059 0.054 0.000 1.117 101 L HN -0.129 nan 8.230 nan 0.000 0.456 102 I N 3.872 124.534 120.570 0.153 0.000 2.496 102 I HA 0.117 4.287 4.170 0.000 0.000 0.285 102 I C 0.117 176.387 176.117 0.255 0.000 1.080 102 I CA 0.208 61.656 61.300 0.246 0.000 1.404 102 I CB 0.570 38.817 38.000 0.412 0.000 1.403 102 I HN 0.365 nan 8.210 nan 0.000 0.539 103 I N 5.923 126.570 120.570 0.129 0.000 2.330 103 I HA 0.325 4.495 4.170 0.000 0.000 0.289 103 I C 0.680 176.649 176.117 -0.247 0.000 1.001 103 I CA -0.275 61.020 61.300 -0.008 0.000 1.193 103 I CB 1.302 39.281 38.000 -0.035 0.000 1.345 103 I HN 0.610 nan 8.210 nan 0.000 0.461 104 G N 4.719 113.224 108.800 -0.491 0.000 2.348 104 G HA2 0.660 4.621 3.960 0.000 0.000 0.312 104 G HA3 0.660 4.621 3.960 0.000 0.000 0.312 104 G C -0.706 173.815 174.900 -0.631 0.000 1.126 104 G CA -0.376 43.963 45.100 -1.268 0.000 0.865 104 G HN 0.718 nan 8.290 nan 0.000 0.474 105 A N 1.801 124.282 122.820 -0.565 0.000 2.318 105 A HA 0.712 5.032 4.320 0.000 0.000 0.317 105 A C 0.290 177.699 177.584 -0.291 0.000 1.159 105 A CA -0.532 51.318 52.037 -0.311 0.000 0.799 105 A CB 1.212 20.080 19.000 -0.219 0.000 1.194 105 A HN 0.660 nan 8.150 nan 0.000 0.479 106 S N 1.157 116.724 115.700 -0.222 0.000 2.474 106 S HA 0.480 4.950 4.470 0.000 0.000 0.276 106 S C 0.173 174.603 174.600 -0.283 0.000 1.227 106 S CA -0.272 57.769 58.200 -0.265 0.000 1.050 106 S CB 0.498 63.607 63.200 -0.151 0.000 0.939 106 S HN 1.451 nan 8.310 nan 0.000 0.490 107 V N 1.689 121.329 119.914 -0.457 0.000 2.876 107 V HA 0.629 4.750 4.120 0.000 0.000 0.312 107 V C -1.329 174.455 176.094 -0.516 0.000 1.085 107 V CA -0.831 61.278 62.300 -0.317 0.000 0.945 107 V CB 1.378 33.094 31.823 -0.179 0.000 1.017 107 V HN 0.824 nan 8.190 nan 0.000 0.428 108 Y N 2.282 122.549 120.300 -0.055 0.000 2.738 108 Y HA 0.649 5.199 4.550 0.000 0.000 0.249 108 Y C 0.839 176.711 175.900 -0.046 0.000 1.157 108 Y CA 0.343 58.413 58.100 -0.050 0.000 1.189 108 Y CB 0.911 39.346 38.460 -0.042 0.000 1.262 108 Y HN 1.046 nan 8.280 nan 0.000 0.554 109 S N -1.651 114.077 115.700 0.048 0.000 2.578 109 S HA 0.227 4.697 4.470 0.000 0.000 0.272 109 S C -0.138 174.455 174.600 -0.012 0.000 1.145 109 S CA -0.855 57.358 58.200 0.020 0.000 0.835 109 S CB 0.830 64.049 63.200 0.033 0.000 1.104 109 S HN 0.049 nan 8.310 nan 0.000 0.458 110 L N 1.829 123.042 121.223 -0.016 0.000 2.046 110 L HA 0.133 4.473 4.340 0.000 0.000 0.208 110 L C 2.835 179.694 176.870 -0.019 0.000 1.077 110 L CA 3.125 57.952 54.840 -0.023 0.000 0.747 110 L CB -1.445 40.602 42.059 -0.020 0.000 0.896 110 L HN 1.072 nan 8.230 nan 0.000 0.432 111 E N -0.294 119.899 120.200 -0.011 0.000 2.058 111 E HA -0.285 4.065 4.350 0.000 0.000 0.194 111 E C 1.994 178.587 176.600 -0.012 0.000 0.997 111 E CA 1.744 58.139 56.400 -0.009 0.000 0.801 111 E CB -0.927 28.770 29.700 -0.004 0.000 0.746 111 E HN 0.773 nan 8.360 nan 0.000 0.450 112 E N -0.200 119.996 120.200 -0.007 0.000 2.077 112 E HA -0.029 4.321 4.350 0.000 0.000 0.193 112 E C 2.552 179.131 176.600 -0.035 0.000 0.989 112 E CA 0.766 57.160 56.400 -0.010 0.000 0.800 112 E CB -0.243 29.466 29.700 0.015 0.000 0.746 112 E HN 0.543 nan 8.360 nan 0.000 0.452 113 A N 1.510 124.303 122.820 -0.046 0.000 1.873 113 A HA -0.210 4.110 4.320 0.000 0.000 0.218 113 A C 2.233 179.789 177.584 -0.047 0.000 1.193 113 A CA 1.393 53.394 52.037 -0.060 0.000 0.629 113 A CB -0.834 18.130 19.000 -0.060 0.000 0.826 113 A HN 0.144 nan 8.150 nan 0.000 0.447 114 L N -1.026 120.177 121.223 -0.034 0.000 2.141 114 L HA -0.148 4.192 4.340 0.000 0.000 0.209 114 L C 2.791 179.646 176.870 -0.026 0.000 1.094 114 L CA 1.523 56.347 54.840 -0.027 0.000 0.763 114 L CB -0.592 41.455 42.059 -0.021 0.000 0.908 114 L HN 0.565 nan 8.230 nan 0.000 0.437 115 E N 0.193 120.378 120.200 -0.025 0.000 2.047 115 E HA -0.205 4.145 4.350 0.000 0.000 0.191 115 E C 2.298 178.880 176.600 -0.031 0.000 0.987 115 E CA 1.106 57.493 56.400 -0.023 0.000 0.799 115 E CB -0.224 29.465 29.700 -0.018 0.000 0.752 115 E HN 0.559 nan 8.360 nan 0.000 0.449 116 A N 0.605 123.400 122.820 -0.042 0.000 1.908 116 A HA -0.234 4.086 4.320 0.000 0.000 0.218 116 A C 2.295 179.847 177.584 -0.054 0.000 1.181 116 A CA 2.106 54.108 52.037 -0.057 0.000 0.627 116 A CB -0.795 18.154 19.000 -0.086 0.000 0.818 116 A HN 0.623 nan 8.150 nan 0.000 0.445 117 E N -0.337 119.835 120.200 -0.047 0.000 2.077 117 E HA -0.201 4.149 4.350 0.000 0.000 0.193 117 E C 2.222 178.807 176.600 -0.025 0.000 0.989 117 E CA 1.623 58.002 56.400 -0.035 0.000 0.800 117 E CB -0.069 29.614 29.700 -0.029 0.000 0.746 117 E HN 0.416 nan 8.360 nan 0.000 0.452 118 K N 0.709 121.095 120.400 -0.023 0.000 2.097 118 K HA -0.085 4.235 4.320 0.000 0.000 0.205 118 K C 1.825 178.415 176.600 -0.016 0.000 1.050 118 K CA 1.514 57.791 56.287 -0.016 0.000 0.938 118 K CB -0.218 32.274 32.500 -0.014 0.000 0.718 118 K HN 0.220 nan 8.250 nan 0.000 0.442 119 K N -1.438 118.949 120.400 -0.021 0.000 2.486 119 K HA 0.083 4.403 4.320 0.000 0.000 0.194 119 K C 1.040 177.629 176.600 -0.020 0.000 1.033 119 K CA 0.723 56.998 56.287 -0.020 0.000 1.004 119 K CB 0.284 32.770 32.500 -0.023 0.000 0.798 119 K HN 0.528 nan 8.250 nan 0.000 0.495 120 G N 0.874 109.662 108.800 -0.021 0.000 2.143 120 G HA2 -0.195 3.766 3.960 0.000 0.000 0.175 120 G HA3 -0.195 3.766 3.960 0.000 0.000 0.175 120 G C 0.118 175.004 174.900 -0.023 0.000 1.004 120 G CA -0.196 44.895 45.100 -0.015 0.000 0.671 120 G HN 0.400 nan 8.290 nan 0.000 0.512 121 A N 0.118 122.909 122.820 -0.047 0.000 2.531 121 A HA 0.474 4.794 4.320 0.000 0.000 0.236 121 A C 1.252 178.808 177.584 -0.047 0.000 1.062 121 A CA 1.044 53.032 52.037 -0.082 0.000 0.760 121 A CB 0.302 19.223 19.000 -0.132 0.000 0.995 121 A HN 0.252 nan 8.150 nan 0.000 0.501 122 D N -0.453 119.929 120.400 -0.030 0.000 2.240 122 D HA 0.112 4.753 4.640 0.000 0.000 0.206 122 D C 0.051 176.436 176.300 0.142 0.000 0.963 122 D CA 1.807 55.851 54.000 0.073 0.000 0.863 122 D CB 0.094 40.986 40.800 0.155 0.000 0.973 122 D HN 0.731 nan 8.370 nan 0.000 0.501 123 Y N -1.384 118.890 120.300 -0.043 0.000 2.638 123 Y HA 0.551 5.101 4.550 -0.000 0.000 0.335 123 Y C -1.762 174.065 175.900 -0.122 0.000 1.155 123 Y CA -1.384 56.669 58.100 -0.079 0.000 1.046 123 Y CB 0.747 39.153 38.460 -0.091 0.000 1.303 123 Y HN -0.357 nan 8.280 nan 0.000 0.460 124 L N 2.254 123.451 121.223 -0.044 0.000 2.334 124 L HA 0.772 5.112 4.340 0.000 0.000 0.276 124 L C 0.271 177.078 176.870 -0.106 0.000 1.014 124 L CA -1.185 53.555 54.840 -0.168 0.000 0.815 124 L CB 2.104 44.089 42.059 -0.124 0.000 1.268 124 L HN 1.034 nan 8.230 nan 0.000 0.428 125 G N 1.728 110.389 108.800 -0.231 0.000 2.504 125 G HA2 0.577 4.537 3.960 0.000 0.000 0.326 125 G HA3 0.577 4.537 3.960 0.000 0.000 0.326 125 G C -0.401 174.327 174.900 -0.287 0.000 1.073 125 G CA -0.251 44.705 45.100 -0.240 0.000 1.030 125 G HN 0.689 nan 8.290 nan 0.000 0.448 126 A N 2.196 124.874 122.820 -0.237 0.000 2.249 126 A HA 0.956 5.276 4.320 0.000 0.000 0.314 126 A C 0.587 178.025 177.584 -0.242 0.000 1.290 126 A CA 0.102 51.991 52.037 -0.247 0.000 0.893 126 A CB 1.087 19.987 19.000 -0.167 0.000 1.165 126 A HN 1.453 nan 8.150 nan 0.000 0.530 127 G N 0.163 108.779 108.800 -0.307 0.000 2.619 127 G HA2 0.509 4.469 3.960 0.000 0.000 0.305 127 G HA3 0.509 4.469 3.960 0.000 0.000 0.305 127 G C -0.838 174.033 174.900 -0.049 0.000 1.330 127 G CA -0.435 44.551 45.100 -0.189 0.000 0.789 127 G HN 0.702 nan 8.290 nan 0.000 0.487 128 S N -0.233 115.537 115.700 0.116 0.000 2.523 128 S HA 0.298 4.768 4.470 0.000 0.000 0.275 128 S C 1.543 176.103 174.600 -0.065 0.000 1.281 128 S CA -0.606 57.617 58.200 0.039 0.000 1.050 128 S CB 1.625 64.889 63.200 0.107 0.000 0.937 128 S HN 0.524 nan 8.310 nan 0.000 0.492 129 V N 2.924 122.738 119.914 -0.166 0.000 2.343 129 V HA -0.057 4.063 4.120 0.000 0.000 0.247 129 V C 0.141 175.861 176.094 -0.622 0.000 1.051 129 V CA 1.622 63.654 62.300 -0.447 0.000 1.036 129 V CB -0.577 30.887 31.823 -0.599 0.000 0.654 129 V HN 0.680 nan 8.190 nan 0.000 0.451 130 F N -1.702 118.256 119.950 0.014 0.000 2.593 130 F HA 0.601 5.128 4.527 0.000 0.000 0.320 130 F C -2.543 173.270 175.800 0.021 0.000 1.060 130 F CA -3.135 54.874 58.000 0.015 0.000 0.940 130 F CB 0.551 39.557 39.000 0.011 0.000 1.268 130 F HN -0.237 nan 8.300 nan 0.000 0.475 131 P HA 0.170 nan 4.420 nan 0.000 0.267 131 P C -0.458 176.907 177.300 0.109 0.000 1.200 131 P CA 0.081 63.253 63.100 0.121 0.000 0.772 131 P CB 0.503 32.257 31.700 0.091 0.000 0.855 138 A N 1.832 124.547 122.820 -0.175 0.000 2.238 138 A HA 0.055 4.375 4.320 0.000 0.000 0.208 138 A C 0.867 178.416 177.584 -0.058 0.000 1.177 138 A CA 0.394 52.381 52.037 -0.084 0.000 0.804 138 A CB -0.102 18.864 19.000 -0.056 0.000 0.823 138 A HN 0.361 nan 8.150 nan 0.000 0.482 139 R N -0.048 120.394 120.500 -0.098 0.000 2.484 139 R HA 0.296 4.636 4.340 0.000 0.000 0.293 139 R C -1.095 175.249 176.300 0.073 0.000 1.023 139 R CA 0.099 56.194 56.100 -0.009 0.000 1.037 139 R CB 0.584 30.884 30.300 0.000 0.000 0.951 139 R HN 0.105 nan 8.270 nan 0.000 0.418 140 V N 6.158 126.098 119.914 0.043 0.000 2.357 140 V HA 0.133 4.254 4.120 0.000 0.000 0.284 140 V C 1.190 177.285 176.094 0.000 0.000 1.018 140 V CA -0.443 61.875 62.300 0.030 0.000 0.841 140 V CB 1.354 33.192 31.823 0.026 0.000 0.991 140 V HN 0.758 nan 8.190 nan 0.000 0.437 141 I N 2.307 122.861 120.570 -0.028 0.000 2.852 141 I HA 0.568 4.738 4.170 0.000 0.000 0.264 141 I C 1.076 177.137 176.117 -0.093 0.000 1.179 141 I CA 0.706 61.976 61.300 -0.051 0.000 1.480 141 I CB -0.270 37.696 38.000 -0.057 0.000 1.111 141 I HN 0.769 nan 8.210 nan 0.000 0.441 142 G N 1.777 110.480 108.800 -0.161 0.000 2.855 142 G HA2 -0.268 3.692 3.960 0.000 0.000 0.352 142 G HA3 -0.268 3.692 3.960 0.000 0.000 0.352 142 G C 0.118 174.876 174.900 -0.235 0.000 1.415 142 G CA 0.021 44.990 45.100 -0.217 0.000 0.871 142 G HN 0.344 nan 8.290 nan 0.000 0.543 143 L N -0.181 120.914 121.223 -0.213 0.000 2.131 143 L HA -0.015 4.325 4.340 0.000 0.000 0.210 143 L C 3.079 179.899 176.870 -0.083 0.000 1.092 143 L CA 2.200 56.956 54.840 -0.141 0.000 0.759 143 L CB -0.652 41.371 42.059 -0.060 0.000 0.903 143 L HN 0.770 nan 8.230 nan 0.000 0.435 144 E N 0.412 120.575 120.200 -0.063 0.000 2.028 144 E HA -0.152 4.198 4.350 0.000 0.000 0.191 144 E C 2.163 178.734 176.600 -0.048 0.000 0.988 144 E CA 1.172 57.547 56.400 -0.042 0.000 0.799 144 E CB -0.734 28.950 29.700 -0.028 0.000 0.755 144 E HN 0.603 nan 8.360 nan 0.000 0.447 145 G N 0.449 109.214 108.800 -0.058 0.000 2.418 145 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 145 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 145 G C 1.578 176.437 174.900 -0.067 0.000 1.158 145 G CA 1.052 46.119 45.100 -0.055 0.000 0.771 145 G HN 0.458 nan 8.290 nan 0.000 0.545 146 L N 0.544 121.713 121.223 -0.091 0.000 2.012 146 L HA 0.031 4.371 4.340 0.000 0.000 0.210 146 L C 2.747 179.577 176.870 -0.068 0.000 1.073 146 L CA 2.208 56.992 54.840 -0.094 0.000 0.748 146 L CB -0.560 41.425 42.059 -0.124 0.000 0.891 146 L HN 0.219 nan 8.230 nan 0.000 0.431 147 R N -0.711 119.755 120.500 -0.057 0.000 2.091 147 R HA -0.166 4.174 4.340 0.000 0.000 0.238 147 R C 2.206 178.486 176.300 -0.034 0.000 1.136 147 R CA 1.340 57.416 56.100 -0.039 0.000 0.959 147 R CB -0.052 30.229 30.300 -0.031 0.000 0.856 147 R HN 0.288 nan 8.270 nan 0.000 0.437 148 K N 0.426 120.805 120.400 -0.035 0.000 2.057 148 K HA -0.130 4.190 4.320 0.000 0.000 0.207 148 K C 2.096 178.678 176.600 -0.031 0.000 1.049 148 K CA 1.230 57.499 56.287 -0.029 0.000 0.931 148 K CB -0.283 32.201 32.500 -0.027 0.000 0.714 148 K HN 0.303 nan 8.250 nan 0.000 0.440 149 I N 0.749 121.295 120.570 -0.040 0.000 2.179 149 I HA -0.268 3.902 4.170 0.000 0.000 0.242 149 I C 2.323 178.418 176.117 -0.038 0.000 1.088 149 I CA 0.917 62.191 61.300 -0.043 0.000 1.357 149 I CB -0.379 37.585 38.000 -0.060 0.000 1.051 149 I HN -0.163 nan 8.210 nan 0.000 0.409 150 V N 0.685 120.577 119.914 -0.038 0.000 2.332 150 V HA -0.303 3.817 4.120 0.000 0.000 0.248 150 V C 2.330 178.411 176.094 -0.021 0.000 1.055 150 V CA 2.029 64.311 62.300 -0.029 0.000 1.038 150 V CB -0.700 31.106 31.823 -0.028 0.000 0.651 150 V HN 0.451 nan 8.190 nan 0.000 0.450 151 E N -0.047 120.141 120.200 -0.021 0.000 2.153 151 E HA -0.144 4.206 4.350 0.000 0.000 0.194 151 E C 2.284 178.876 176.600 -0.014 0.000 0.988 151 E CA 1.509 57.899 56.400 -0.015 0.000 0.811 151 E CB -0.105 29.587 29.700 -0.015 0.000 0.746 151 E HN 0.574 nan 8.360 nan 0.000 0.466 152 S N 0.075 115.764 115.700 -0.018 0.000 2.470 152 S HA 0.016 4.486 4.470 0.000 0.000 0.222 152 S C 0.846 175.437 174.600 -0.016 0.000 1.024 152 S CA 0.134 58.324 58.200 -0.016 0.000 0.931 152 S CB 0.380 63.569 63.200 -0.019 0.000 0.791 152 S HN 0.177 nan 8.310 nan 0.000 0.513 153 V N -0.420 119.484 119.914 -0.018 0.000 2.966 153 V HA 0.584 4.704 4.120 0.000 0.000 0.317 153 V C 0.450 176.538 176.094 -0.010 0.000 1.070 153 V CA -0.746 61.544 62.300 -0.016 0.000 1.008 153 V CB 1.820 33.629 31.823 -0.023 0.000 1.070 153 V HN -0.070 nan 8.190 nan 0.000 0.457 154 K N 1.625 122.022 120.400 -0.005 0.000 2.367 154 K HA 0.435 4.755 4.320 0.000 0.000 0.195 154 K C 0.548 177.152 176.600 0.008 0.000 1.060 154 K CA 0.536 56.823 56.287 0.001 0.000 1.022 154 K CB -0.047 32.454 32.500 0.002 0.000 0.894 154 K HN 0.860 nan 8.250 nan 0.000 0.540 155 I N -0.379 120.197 120.570 0.009 0.000 2.764 155 I HA 0.419 4.589 4.170 0.000 0.000 0.294 155 I C -2.657 173.478 176.117 0.031 0.000 1.045 155 I CA -2.762 58.553 61.300 0.025 0.000 1.340 155 I CB 0.301 38.317 38.000 0.026 0.000 1.436 155 I HN -0.138 nan 8.210 nan 0.000 0.567 156 P HA 0.156 nan 4.420 nan 0.000 0.269 156 P C -0.938 176.394 177.300 0.052 0.000 1.215 156 P CA -0.129 62.999 63.100 0.047 0.000 0.780 156 P CB 0.765 32.494 31.700 0.049 0.000 0.898 157 V N 3.224 123.145 119.914 0.011 0.000 2.483 157 V HA 0.254 4.374 4.120 0.000 0.000 0.297 157 V C -0.139 175.930 176.094 -0.040 0.000 1.027 157 V CA -0.652 61.640 62.300 -0.012 0.000 0.855 157 V CB 2.162 33.963 31.823 -0.035 0.000 0.995 157 V HN 0.193 nan 8.190 nan 0.000 0.424 158 V N 4.178 124.054 119.914 -0.064 0.000 2.370 158 V HA 0.699 4.819 4.120 0.000 0.000 0.283 158 V C 0.683 176.694 176.094 -0.137 0.000 1.023 158 V CA -0.532 61.692 62.300 -0.127 0.000 0.857 158 V CB 1.588 33.251 31.823 -0.267 0.000 0.985 158 V HN 0.993 nan 8.190 nan 0.000 0.443 159 A N 6.004 128.761 122.820 -0.106 0.000 2.407 159 A HA 0.762 5.082 4.320 0.000 0.000 0.248 159 A C -0.439 177.083 177.584 -0.103 0.000 1.082 159 A CA -0.047 51.928 52.037 -0.104 0.000 0.785 159 A CB 0.373 19.329 19.000 -0.073 0.000 1.020 159 A HN 0.893 nan 8.150 nan 0.000 0.489 160 I N 0.144 120.649 120.570 -0.108 0.000 2.827 160 I HA 0.654 4.824 4.170 0.000 0.000 0.298 160 I C -0.163 175.937 176.117 -0.028 0.000 1.235 160 I CA 0.244 61.504 61.300 -0.066 0.000 1.021 160 I CB 2.314 40.253 38.000 -0.103 0.000 1.259 160 I HN 1.398 nan 8.210 nan 0.000 0.427 161 G N 4.122 112.946 108.800 0.040 0.000 3.152 161 G HA2 0.407 4.367 3.960 0.000 0.000 0.666 161 G HA3 0.407 4.367 3.960 0.000 0.000 0.666 161 G C 0.344 175.353 174.900 0.182 0.000 1.205 161 G CA -0.388 44.763 45.100 0.085 0.000 1.178 161 G HN 1.774 nan 8.290 nan 0.000 0.510 162 G N 0.293 109.194 108.800 0.168 0.000 2.179 162 G HA2 -0.211 3.749 3.960 0.000 0.000 0.257 162 G HA3 -0.211 3.749 3.960 0.000 0.000 0.257 162 G C 0.570 175.586 174.900 0.194 0.000 1.010 162 G CA 0.608 45.819 45.100 0.185 0.000 0.736 162 G HN 1.522 nan 8.290 nan 0.000 0.513 163 I N 1.151 121.834 120.570 0.189 0.000 2.441 163 I HA 0.424 4.594 4.170 0.000 0.000 0.287 163 I C 0.494 176.652 176.117 0.069 0.000 1.049 163 I CA -0.298 61.101 61.300 0.165 0.000 1.381 163 I CB 0.977 39.068 38.000 0.151 0.000 1.409 163 I HN 0.518 nan 8.210 nan 0.000 0.523 164 N N 4.055 122.773 118.700 0.030 0.000 3.243 164 N HA 0.238 4.979 4.740 0.000 0.000 0.280 164 N C -0.028 175.481 175.510 -0.001 0.000 1.545 164 N CA -1.079 51.974 53.050 0.005 0.000 0.854 164 N CB 0.567 39.042 38.487 -0.020 0.000 1.612 164 N HN 0.447 nan 8.380 nan 0.000 0.577 165 K N -1.395 119.002 120.400 -0.006 0.000 2.283 165 K HA -0.024 4.296 4.320 0.000 0.000 0.202 165 K C -0.178 176.414 176.600 -0.014 0.000 1.048 165 K CA 1.307 57.592 56.287 -0.003 0.000 0.948 165 K CB -0.186 32.312 32.500 -0.003 0.000 0.742 165 K HN 0.411 nan 8.250 nan 0.000 0.458 166 D N 1.565 121.944 120.400 -0.035 0.000 2.277 166 D HA -0.087 4.553 4.640 0.000 0.000 0.208 166 D C 0.900 177.164 176.300 -0.060 0.000 0.962 166 D CA 1.116 55.086 54.000 -0.049 0.000 0.865 166 D CB 0.016 40.775 40.800 -0.067 0.000 0.939 166 D HN 0.589 nan 8.370 nan 0.000 0.510 167 N N -0.253 118.406 118.700 -0.069 0.000 2.171 167 N HA 0.164 4.904 4.740 0.000 0.000 0.212 167 N C 1.325 176.877 175.510 0.070 0.000 1.184 167 N CA 0.297 53.324 53.050 -0.038 0.000 0.888 167 N CB 0.009 38.361 38.487 -0.226 0.000 1.038 167 N HN -0.077 nan 8.380 nan 0.000 0.517 168 A N 1.487 124.338 122.820 0.052 0.000 1.940 168 A HA -0.160 4.160 4.320 0.000 0.000 0.219 168 A C 2.275 179.896 177.584 0.061 0.000 1.176 168 A CA 1.505 53.583 52.037 0.068 0.000 0.631 168 A CB -0.668 18.359 19.000 0.044 0.000 0.814 168 A HN 0.372 nan 8.150 nan 0.000 0.446 169 R N 0.529 121.056 120.500 0.045 0.000 2.073 169 R HA -0.219 4.121 4.340 0.000 0.000 0.234 169 R C 2.196 178.525 176.300 0.048 0.000 1.134 169 R CA 2.022 58.144 56.100 0.037 0.000 0.952 169 R CB -0.426 29.890 30.300 0.026 0.000 0.850 169 R HN 0.788 nan 8.270 nan 0.000 0.433 170 E N -0.139 120.101 120.200 0.066 0.000 2.110 170 E HA -0.147 4.204 4.350 0.000 0.000 0.193 170 E C 1.869 178.517 176.600 0.081 0.000 0.988 170 E CA 1.527 57.974 56.400 0.079 0.000 0.804 170 E CB -0.351 29.413 29.700 0.107 0.000 0.745 170 E HN 0.205 nan 8.360 nan 0.000 0.458 171 V N 1.602 121.582 119.914 0.110 0.000 2.295 171 V HA -0.258 3.862 4.120 0.000 0.000 0.246 171 V C 2.517 178.628 176.094 0.028 0.000 1.049 171 V CA 1.751 64.091 62.300 0.067 0.000 1.024 171 V CB -0.535 31.347 31.823 0.097 0.000 0.648 171 V HN 0.262 nan 8.190 nan 0.000 0.447 172 L N -0.603 120.640 121.223 0.034 0.000 2.201 172 L HA -0.152 4.188 4.340 0.000 0.000 0.212 172 L C 2.501 179.379 176.870 0.013 0.000 1.105 172 L CA 1.437 56.288 54.840 0.019 0.000 0.775 172 L CB -0.538 41.534 42.059 0.022 0.000 0.913 172 L HN 0.271 nan 8.230 nan 0.000 0.440 173 K N -0.444 119.966 120.400 0.018 0.000 2.280 173 K HA -0.150 4.170 4.320 0.000 0.000 0.202 173 K C 2.005 178.608 176.600 0.005 0.000 1.047 173 K CA 1.701 57.996 56.287 0.013 0.000 0.942 173 K CB -0.283 32.227 32.500 0.018 0.000 0.739 173 K HN 0.472 nan 8.250 nan 0.000 0.457 174 T N -2.617 111.936 114.554 -0.000 0.000 3.051 174 T HA -0.009 4.341 4.350 0.000 0.000 0.269 174 T C 1.416 176.108 174.700 -0.014 0.000 1.127 174 T CA 0.994 63.087 62.100 -0.012 0.000 1.107 174 T CB -0.066 68.786 68.868 -0.027 0.000 0.898 174 T HN 0.381 nan 8.240 nan 0.000 0.517 175 G N 0.652 109.446 108.800 -0.009 0.000 2.176 175 G HA2 -0.212 3.749 3.960 0.000 0.000 0.232 175 G HA3 -0.212 3.749 3.960 0.000 0.000 0.232 175 G C 0.210 175.102 174.900 -0.012 0.000 0.986 175 G CA 0.031 45.125 45.100 -0.009 0.000 0.643 175 G HN 1.444 nan 8.290 nan 0.000 0.522 176 V N -1.715 118.188 119.914 -0.018 0.000 3.332 176 V HA 0.371 4.491 4.120 0.000 0.000 0.305 176 V C 1.135 177.220 176.094 -0.014 0.000 1.114 176 V CA 0.931 63.218 62.300 -0.023 0.000 1.194 176 V CB 0.823 32.626 31.823 -0.033 0.000 1.027 176 V HN 0.139 nan 8.190 nan 0.000 0.492 177 D N 1.653 122.042 120.400 -0.017 0.000 2.346 177 D HA 0.294 4.934 4.640 0.000 0.000 0.206 177 D C 0.697 176.991 176.300 -0.011 0.000 1.001 177 D CA 1.425 55.418 54.000 -0.011 0.000 0.871 177 D CB 1.002 41.795 40.800 -0.012 0.000 0.943 177 D HN 0.961 nan 8.370 nan 0.000 0.518 178 G N 0.829 109.617 108.800 -0.020 0.000 2.601 178 G HA2 0.507 4.467 3.960 0.000 0.000 0.291 178 G HA3 0.507 4.467 3.960 0.000 0.000 0.291 178 G C -1.438 173.452 174.900 -0.016 0.000 1.456 178 G CA -0.847 44.248 45.100 -0.009 0.000 0.804 178 G HN 0.075 nan 8.290 nan 0.000 0.499 179 I N -1.500 119.078 120.570 0.012 0.000 2.474 179 I HA 0.867 5.037 4.170 0.000 0.000 0.294 179 I C 0.108 176.250 176.117 0.042 0.000 1.005 179 I CA -1.242 60.067 61.300 0.014 0.000 1.113 179 I CB 2.242 40.265 38.000 0.037 0.000 1.289 179 I HN 0.689 nan 8.210 nan 0.000 0.436 180 A N 6.051 128.873 122.820 0.003 0.000 2.305 180 A HA 0.830 5.150 4.320 0.000 0.000 0.322 180 A C -0.277 177.355 177.584 0.080 0.000 1.187 180 A CA -0.533 51.540 52.037 0.061 0.000 0.825 180 A CB 1.339 20.280 19.000 -0.098 0.000 1.164 180 A HN 1.077 nan 8.150 nan 0.000 0.498 181 V N 0.717 120.703 119.914 0.120 0.000 2.876 181 V HA 0.727 4.847 4.120 0.000 0.000 0.312 181 V C 0.008 176.159 176.094 0.096 0.000 1.085 181 V CA -0.591 61.764 62.300 0.091 0.000 0.945 181 V CB 1.256 33.123 31.823 0.073 0.000 1.017 181 V HN 0.841 nan 8.190 nan 0.000 0.428 182 I N 1.065 121.681 120.570 0.076 0.000 4.274 182 I HA 0.114 4.285 4.170 0.000 0.000 0.246 182 I C 2.254 178.401 176.117 0.050 0.000 1.052 182 I CA 0.646 61.988 61.300 0.069 0.000 1.840 182 I CB -0.005 38.037 38.000 0.070 0.000 1.576 182 I HN 0.644 nan 8.210 nan 0.000 0.451 183 S N 1.604 117.331 115.700 0.045 0.000 2.383 183 S HA -0.160 4.310 4.470 0.000 0.000 0.229 183 S C 2.109 176.724 174.600 0.025 0.000 1.030 183 S CA 1.537 59.756 58.200 0.032 0.000 1.002 183 S CB -0.446 62.772 63.200 0.030 0.000 0.829 183 S HN 0.523 nan 8.310 nan 0.000 0.467 184 A N 0.572 123.409 122.820 0.028 0.000 1.978 184 A HA -0.038 4.282 4.320 0.000 0.000 0.220 184 A C 2.197 179.791 177.584 0.017 0.000 1.170 184 A CA 1.578 53.627 52.037 0.020 0.000 0.636 184 A CB -0.425 18.590 19.000 0.024 0.000 0.810 184 A HN 0.385 nan 8.150 nan 0.000 0.448 185 V N -1.216 118.711 119.914 0.021 0.000 2.627 185 V HA -0.045 4.075 4.120 0.000 0.000 0.239 185 V C 2.395 178.496 176.094 0.011 0.000 1.077 185 V CA 1.128 63.436 62.300 0.014 0.000 1.103 185 V CB -0.372 31.461 31.823 0.017 0.000 0.802 185 V HN 0.418 nan 8.190 nan 0.000 0.482 186 M N 0.724 120.335 119.600 0.018 0.000 2.296 186 M HA 0.013 4.493 4.480 0.000 0.000 0.265 186 M C 1.923 178.231 176.300 0.012 0.000 1.064 186 M CA 1.732 57.041 55.300 0.015 0.000 1.109 186 M CB -1.157 31.458 32.600 0.025 0.000 1.396 186 M HN 0.452 nan 8.290 nan 0.000 0.430 187 G N -0.405 108.403 108.800 0.013 0.000 3.088 187 G HA2 0.396 4.356 3.960 0.000 0.000 0.217 187 G HA3 0.396 4.356 3.960 0.000 0.000 0.217 187 G C 0.491 175.395 174.900 0.006 0.000 1.159 187 G CA 0.194 45.300 45.100 0.010 0.000 0.760 187 G HN 0.480 nan 8.290 nan 0.000 0.550 188 A N -0.347 122.476 122.820 0.004 0.000 2.351 188 A HA 0.594 4.914 4.320 0.000 0.000 0.257 188 A C 1.380 178.963 177.584 -0.000 0.000 1.087 188 A CA 0.688 52.726 52.037 0.001 0.000 0.798 188 A CB 0.367 19.367 19.000 0.000 0.000 1.033 188 A HN 0.442 nan 8.150 nan 0.000 0.488 189 E N 0.397 120.596 120.200 -0.001 0.000 2.150 189 E HA -0.094 4.256 4.350 0.000 0.000 0.193 189 E C 0.355 176.953 176.600 -0.003 0.000 0.985 189 E CA 1.530 57.928 56.400 -0.002 0.000 0.814 189 E CB -0.091 29.607 29.700 -0.002 0.000 0.752 189 E HN 0.692 nan 8.360 nan 0.000 0.466 190 D N -0.551 119.847 120.400 -0.004 0.000 2.408 190 D HA 0.296 4.936 4.640 0.000 0.000 0.261 190 D C 0.879 177.174 176.300 -0.008 0.000 1.190 190 D CA -0.311 53.685 54.000 -0.006 0.000 0.910 190 D CB 1.270 42.067 40.800 -0.005 0.000 1.097 190 D HN -0.007 nan 8.370 nan 0.000 0.522 191 V N 4.208 124.116 119.914 -0.011 0.000 2.287 191 V HA -0.221 3.899 4.120 0.000 0.000 0.248 191 V C 2.620 178.702 176.094 -0.020 0.000 1.053 191 V CA 1.953 64.244 62.300 -0.015 0.000 1.027 191 V CB -0.442 31.369 31.823 -0.020 0.000 0.646 191 V HN 0.522 nan 8.190 nan 0.000 0.447 192 R N 0.413 120.899 120.500 -0.024 0.000 2.081 192 R HA -0.228 4.112 4.340 0.000 0.000 0.235 192 R C 2.430 178.720 176.300 -0.017 0.000 1.131 192 R CA 2.190 58.274 56.100 -0.028 0.000 0.960 192 R CB -0.294 29.990 30.300 -0.027 0.000 0.856 192 R HN 0.514 nan 8.270 nan 0.000 0.436 193 K N -0.104 120.290 120.400 -0.011 0.000 2.057 193 K HA -0.105 4.215 4.320 0.000 0.000 0.207 193 K C 1.948 178.545 176.600 -0.005 0.000 1.049 193 K CA 1.365 57.648 56.287 -0.006 0.000 0.931 193 K CB -0.182 32.315 32.500 -0.004 0.000 0.714 193 K HN 0.268 nan 8.250 nan 0.000 0.440 194 A N 0.596 123.413 122.820 -0.005 0.000 1.908 194 A HA -0.164 4.156 4.320 0.000 0.000 0.218 194 A C 2.166 179.750 177.584 -0.000 0.000 1.181 194 A CA 2.294 54.330 52.037 -0.002 0.000 0.627 194 A CB -1.091 17.909 19.000 -0.001 0.000 0.818 194 A HN 0.468 nan 8.150 nan 0.000 0.445 195 T N -0.051 114.500 114.554 -0.006 0.000 2.777 195 T HA -0.129 4.221 4.350 0.000 0.000 0.266 195 T C 1.740 176.438 174.700 -0.002 0.000 1.040 195 T CA 1.583 63.680 62.100 -0.006 0.000 1.141 195 T CB -0.295 68.560 68.868 -0.021 0.000 0.868 195 T HN 0.666 nan 8.240 nan 0.000 0.444 196 E N 1.050 121.248 120.200 -0.004 0.000 2.085 196 E HA -0.177 4.173 4.350 0.000 0.000 0.194 196 E C 2.335 178.937 176.600 0.004 0.000 0.994 196 E CA 1.181 57.581 56.400 0.000 0.000 0.801 196 E CB -0.129 29.571 29.700 0.000 0.000 0.743 196 E HN 0.609 nan 8.360 nan 0.000 0.453 197 E N 0.516 120.719 120.200 0.003 0.000 2.077 197 E HA -0.171 4.179 4.350 0.000 0.000 0.193 197 E C 2.166 178.771 176.600 0.008 0.000 0.989 197 E CA 0.792 57.195 56.400 0.005 0.000 0.800 197 E CB -0.033 29.669 29.700 0.003 0.000 0.746 197 E HN 0.228 nan 8.360 nan 0.000 0.452 198 L N 0.346 121.576 121.223 0.011 0.000 2.109 198 L HA -0.123 4.217 4.340 0.000 0.000 0.207 198 L C 2.595 179.476 176.870 0.018 0.000 1.086 198 L CA 0.728 55.578 54.840 0.017 0.000 0.760 198 L CB -0.167 41.905 42.059 0.022 0.000 0.910 198 L HN 0.006 nan 8.230 nan 0.000 0.437 199 R N 0.941 121.450 120.500 0.015 0.000 2.096 199 R HA -0.195 4.145 4.340 0.000 0.000 0.235 199 R C 2.176 178.485 176.300 0.015 0.000 1.127 199 R CA 1.620 57.730 56.100 0.016 0.000 0.968 199 R CB -0.301 30.006 30.300 0.013 0.000 0.861 199 R HN 0.208 nan 8.270 nan 0.000 0.440 200 K N 0.032 120.439 120.400 0.013 0.000 2.026 200 K HA -0.110 4.210 4.320 0.000 0.000 0.208 200 K C 1.938 178.546 176.600 0.012 0.000 1.048 200 K CA 1.897 58.191 56.287 0.011 0.000 0.929 200 K CB -0.194 32.311 32.500 0.009 0.000 0.713 200 K HN 0.235 nan 8.250 nan 0.000 0.439 201 I N 0.737 121.315 120.570 0.014 0.000 2.179 201 I HA -0.275 3.895 4.170 0.000 0.000 0.242 201 I C 2.260 178.387 176.117 0.017 0.000 1.088 201 I CA 0.943 62.252 61.300 0.015 0.000 1.357 201 I CB -0.289 37.721 38.000 0.017 0.000 1.051 201 I HN 0.004 nan 8.210 nan 0.000 0.409 202 V N 0.755 120.680 119.914 0.019 0.000 2.282 202 V HA -0.276 3.845 4.120 0.000 0.000 0.249 202 V C 2.555 178.659 176.094 0.017 0.000 1.057 202 V CA 1.864 64.176 62.300 0.020 0.000 1.032 202 V CB -0.664 31.173 31.823 0.023 0.000 0.645 202 V HN 0.416 nan 8.190 nan 0.000 0.447 203 E N -0.102 120.108 120.200 0.016 0.000 2.110 203 E HA -0.226 4.124 4.350 0.000 0.000 0.193 203 E C 2.208 178.815 176.600 0.012 0.000 0.988 203 E CA 1.282 57.690 56.400 0.014 0.000 0.804 203 E CB -0.201 29.507 29.700 0.013 0.000 0.745 203 E HN 0.712 nan 8.360 nan 0.000 0.458 204 E N 0.147 120.354 120.200 0.012 0.000 2.047 204 E HA -0.118 4.232 4.350 0.000 0.000 0.191 204 E C 2.213 178.820 176.600 0.011 0.000 0.987 204 E CA 1.235 57.642 56.400 0.011 0.000 0.799 204 E CB 0.127 29.833 29.700 0.011 0.000 0.752 204 E HN 0.032 nan 8.360 nan 0.000 0.449 205 V N 1.091 121.013 119.914 0.013 0.000 2.407 205 V HA -0.169 3.951 4.120 0.000 0.000 0.245 205 V C 2.168 178.269 176.094 0.011 0.000 1.041 205 V CA 1.227 63.535 62.300 0.012 0.000 1.040 205 V CB -0.277 31.555 31.823 0.015 0.000 0.671 205 V HN 0.246 nan 8.190 nan 0.000 0.455 206 L N -0.378 120.852 121.223 0.011 0.000 2.249 206 L HA 0.379 4.719 4.340 0.000 0.000 0.207 206 L C 1.343 178.219 176.870 0.010 0.000 1.090 206 L CA 0.868 55.714 54.840 0.010 0.000 0.802 206 L CB -0.755 41.310 42.059 0.011 0.000 0.947 206 L HN 0.566 nan 8.230 nan 0.000 0.453 207 G N 0.000 108.806 108.800 0.010 0.000 5.446 207 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 207 G CA 0.000 45.106 45.100 0.009 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925