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 3g1v_1_A DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAG FKVADIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMSHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GVGAQGGDPG ETLRFADAII VGRSIYLADN DATA SEQUENCE PAAAAAGIIE SIK 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.155 176.094 0.102 0.000 1.182 11 V CA 0.000 62.376 62.300 0.127 0.000 1.235 11 V CB 0.000 31.961 31.823 0.231 0.000 1.184 12 M N 4.790 124.436 119.600 0.078 0.000 2.284 12 M HA 0.165 4.659 4.480 0.023 0.000 0.351 12 M C 1.065 177.414 176.300 0.080 0.000 1.443 12 M CA 0.792 56.133 55.300 0.069 0.000 1.031 12 M CB -0.109 32.527 32.600 0.059 0.000 1.893 12 M HN 0.866 nan 8.290 nan 0.000 0.456 13 N N 3.111 121.856 118.700 0.075 0.000 2.713 13 N HA -0.240 4.514 4.740 0.023 0.000 0.251 13 N C -0.394 175.156 175.510 0.068 0.000 1.117 13 N CA 1.416 54.510 53.050 0.073 0.000 0.770 13 N CB -0.983 37.559 38.487 0.092 0.000 1.137 13 N HN 0.809 nan 8.380 nan 0.000 0.566 14 R N -2.468 118.081 120.500 0.083 0.000 3.741 14 R HA -0.218 4.136 4.340 0.023 0.000 0.292 14 R C -0.308 176.033 176.300 0.068 0.000 1.176 14 R CA 1.016 57.170 56.100 0.090 0.000 0.794 14 R CB -1.540 28.799 30.300 0.066 0.000 1.213 14 R HN 0.302 nan 8.270 nan 0.000 0.494 15 L N 0.924 122.188 121.223 0.069 0.000 2.343 15 L HA 0.529 4.883 4.340 0.023 0.000 0.278 15 L C -0.483 176.419 176.870 0.054 0.000 0.996 15 L CA -0.553 54.317 54.840 0.050 0.000 0.831 15 L CB 1.517 43.601 42.059 0.042 0.000 1.232 15 L HN 0.078 nan 8.230 nan 0.000 0.413 16 I N 5.618 126.210 120.570 0.037 0.000 2.362 16 I HA 0.293 4.477 4.170 0.023 0.000 0.289 16 I C -0.671 175.456 176.117 0.016 0.000 0.994 16 I CA -0.861 60.455 61.300 0.025 0.000 1.158 16 I CB 1.780 39.783 38.000 0.005 0.000 1.315 16 I HN 0.479 nan 8.210 nan 0.000 0.451 17 L N 7.229 128.466 121.223 0.023 0.000 2.319 17 L HA 0.509 4.863 4.340 0.023 0.000 0.280 17 L C 0.304 177.192 176.870 0.029 0.000 1.099 17 L CA 0.162 55.025 54.840 0.038 0.000 0.828 17 L CB 0.936 43.022 42.059 0.046 0.000 1.150 17 L HN 0.688 nan 8.230 nan 0.000 0.442 18 A N 6.294 129.152 122.820 0.064 0.000 2.391 18 A HA 0.459 4.793 4.320 0.023 0.000 0.316 18 A C -0.059 177.584 177.584 0.097 0.000 1.381 18 A CA -0.521 51.549 52.037 0.055 0.000 0.998 18 A CB -0.258 18.788 19.000 0.078 0.000 1.147 18 A HN 0.750 nan 8.150 nan 0.000 0.545 19 M N 3.122 122.703 119.600 -0.031 0.000 2.664 19 M HA 0.250 4.744 4.480 0.023 0.000 0.332 19 M C -0.671 175.486 176.300 -0.238 0.000 1.354 19 M CA -0.745 54.476 55.300 -0.132 0.000 1.399 19 M CB -0.366 32.187 32.600 -0.079 0.000 1.224 19 M HN 0.507 nan 8.290 nan 0.000 0.479 20 D N 3.736 123.891 120.400 -0.407 0.000 2.424 20 D HA 0.170 4.824 4.640 0.023 0.000 0.220 20 D C 0.152 176.214 176.300 -0.396 0.000 1.150 20 D CA 0.153 53.977 54.000 -0.293 0.000 0.831 20 D CB 0.188 40.962 40.800 -0.043 0.000 0.981 20 D HN 0.483 nan 8.370 nan 0.000 0.500 21 L N 0.235 121.124 121.223 -0.556 0.000 2.473 21 L HA 0.194 4.548 4.340 0.023 0.000 0.268 21 L C 1.518 178.309 176.870 -0.133 0.000 1.215 21 L CA 0.108 54.754 54.840 -0.324 0.000 0.823 21 L CB 0.703 42.606 42.059 -0.259 0.000 1.099 21 L HN -0.205 nan 8.230 nan 0.000 0.483 22 M N 1.718 121.283 119.600 -0.059 0.000 2.484 22 M HA 0.157 4.650 4.480 0.023 0.000 0.307 22 M C -0.696 175.608 176.300 0.006 0.000 1.149 22 M CA -0.127 55.162 55.300 -0.019 0.000 0.972 22 M CB -0.122 32.473 32.600 -0.008 0.000 1.400 22 M HN 0.654 nan 8.290 nan 0.000 0.508 23 N N -0.890 117.818 118.700 0.015 0.000 2.235 23 N HA 0.326 5.080 4.740 0.023 0.000 0.293 23 N C 0.420 175.963 175.510 0.055 0.000 1.083 23 N CA -1.064 52.005 53.050 0.032 0.000 0.801 23 N CB 1.066 39.568 38.487 0.025 0.000 1.559 23 N HN 0.072 nan 8.380 nan 0.000 0.472 24 R N 0.897 121.438 120.500 0.069 0.000 2.083 24 R HA -0.161 4.193 4.340 0.023 0.000 0.237 24 R C 0.141 176.488 176.300 0.078 0.000 1.137 24 R CA 1.599 57.758 56.100 0.098 0.000 0.951 24 R CB -0.697 29.654 30.300 0.086 0.000 0.851 24 R HN 0.504 nan 8.270 nan 0.000 0.434 25 D N 0.978 121.408 120.400 0.050 0.000 2.092 25 D HA -0.153 4.501 4.640 0.023 0.000 0.193 25 D C 1.560 177.887 176.300 0.044 0.000 0.994 25 D CA 1.592 55.615 54.000 0.038 0.000 0.828 25 D CB -0.478 40.339 40.800 0.028 0.000 0.963 25 D HN 0.292 nan 8.370 nan 0.000 0.450 26 D N 0.277 120.703 120.400 0.044 0.000 2.097 26 D HA -0.071 4.583 4.640 0.023 0.000 0.195 26 D C 2.029 178.360 176.300 0.052 0.000 0.989 26 D CA 1.349 55.374 54.000 0.042 0.000 0.827 26 D CB -0.423 40.396 40.800 0.031 0.000 0.966 26 D HN 0.142 nan 8.370 nan 0.000 0.456 27 A N 0.699 123.563 122.820 0.074 0.000 1.883 27 A HA -0.139 4.195 4.320 0.023 0.000 0.217 27 A C 2.396 180.075 177.584 0.157 0.000 1.186 27 A CA 1.067 53.188 52.037 0.141 0.000 0.624 27 A CB -0.827 18.319 19.000 0.243 0.000 0.822 27 A HN 0.212 nan 8.150 nan 0.000 0.444 28 L N -1.389 119.893 121.223 0.099 0.000 2.093 28 L HA -0.125 4.229 4.340 0.023 0.000 0.208 28 L C 2.804 179.722 176.870 0.080 0.000 1.085 28 L CA 1.515 56.376 54.840 0.036 0.000 0.755 28 L CB -0.457 41.598 42.059 -0.006 0.000 0.904 28 L HN 0.456 nan 8.230 nan 0.000 0.435 29 R N 0.076 120.610 120.500 0.057 0.000 2.073 29 R HA -0.141 4.213 4.340 0.023 0.000 0.234 29 R C 2.210 178.533 176.300 0.038 0.000 1.134 29 R CA 1.585 57.715 56.100 0.051 0.000 0.952 29 R CB -0.159 30.166 30.300 0.042 0.000 0.850 29 R HN 0.137 nan 8.270 nan 0.000 0.433 30 V N 0.387 120.322 119.914 0.037 0.000 2.358 30 V HA -0.203 3.931 4.120 0.023 0.000 0.246 30 V C 2.198 178.283 176.094 -0.015 0.000 1.047 30 V CA 2.239 64.561 62.300 0.037 0.000 1.035 30 V CB -0.505 31.361 31.823 0.072 0.000 0.658 30 V HN 0.473 nan 8.190 nan 0.000 0.452 31 T N 0.413 114.915 114.554 -0.088 0.000 2.788 31 T HA -0.117 4.247 4.350 0.023 0.000 0.268 31 T C 1.924 176.368 174.700 -0.427 0.000 1.044 31 T CA 1.505 63.416 62.100 -0.315 0.000 1.139 31 T CB -0.612 67.916 68.868 -0.566 0.000 0.867 31 T HN 0.620 nan 8.240 nan 0.000 0.454 32 G N 1.251 109.928 108.800 -0.206 0.000 2.422 32 G HA2 -0.194 3.780 3.960 0.023 0.000 0.218 32 G HA3 -0.194 3.780 3.960 0.023 0.000 0.218 32 G C 1.421 176.321 174.900 0.000 0.000 1.146 32 G CA 0.618 45.729 45.100 0.018 0.000 0.769 32 G HN 0.514 nan 8.290 nan 0.000 0.547 33 E N -0.286 119.919 120.200 0.008 0.000 2.153 33 E HA -0.074 4.290 4.350 0.023 0.000 0.194 33 E C 2.305 178.953 176.600 0.080 0.000 0.988 33 E CA 1.275 57.702 56.400 0.044 0.000 0.811 33 E CB 0.007 29.739 29.700 0.053 0.000 0.746 33 E HN 0.512 nan 8.360 nan 0.000 0.466 34 V N -0.948 119.002 119.914 0.060 0.000 3.319 34 V HA 0.171 4.305 4.120 0.023 0.000 0.317 34 V C 1.666 177.804 176.094 0.074 0.000 1.411 34 V CA -0.094 62.316 62.300 0.184 0.000 1.112 34 V CB -0.044 31.879 31.823 0.167 0.000 1.031 34 V HN 0.128 nan 8.190 nan 0.000 0.448 35 R N 2.410 122.874 120.500 -0.060 0.000 2.159 35 R HA -0.179 4.175 4.340 0.023 0.000 0.237 35 R C 1.764 178.014 176.300 -0.082 0.000 1.131 35 R CA 1.968 58.013 56.100 -0.091 0.000 0.982 35 R CB -0.609 29.666 30.300 -0.041 0.000 0.868 35 R HN 0.787 nan 8.270 nan 0.000 0.453 36 E N 0.201 120.281 120.200 -0.200 0.000 2.358 36 E HA -0.157 4.207 4.350 0.023 0.000 0.195 36 E C 0.703 177.086 176.600 -0.362 0.000 1.010 36 E CA 0.690 56.895 56.400 -0.324 0.000 0.856 36 E CB -0.195 29.209 29.700 -0.493 0.000 0.795 36 E HN 0.623 nan 8.360 nan 0.000 0.504 37 Y N 1.430 121.727 120.300 -0.004 0.000 2.478 37 Y HA 0.308 4.874 4.550 0.026 0.000 0.261 37 Y C 1.193 177.094 175.900 0.003 0.000 1.127 37 Y CA -0.533 57.567 58.100 -0.000 0.000 1.288 37 Y CB 0.450 38.907 38.460 -0.004 0.000 1.084 37 Y HN 0.098 nan 8.280 nan 0.000 0.530 38 I N -2.923 117.714 120.570 0.112 0.000 2.994 38 I HA 0.465 4.649 4.170 0.023 0.000 0.306 38 I C -0.658 175.490 176.117 0.051 0.000 1.195 38 I CA -0.936 60.412 61.300 0.079 0.000 1.001 38 I CB 2.651 40.691 38.000 0.067 0.000 1.244 38 I HN -0.121 nan 8.210 nan 0.000 0.437 39 D N 0.900 121.334 120.400 0.057 0.000 2.562 39 D HA 0.170 4.824 4.640 0.023 0.000 0.246 39 D C -0.466 175.873 176.300 0.066 0.000 1.347 39 D CA 0.015 54.051 54.000 0.060 0.000 0.800 39 D CB 0.781 41.612 40.800 0.052 0.000 1.111 39 D HN 0.595 nan 8.370 nan 0.000 0.508 40 T N 0.218 114.808 114.554 0.061 0.000 2.991 40 T HA 0.514 4.878 4.350 0.023 0.000 0.303 40 T C -0.902 173.819 174.700 0.034 0.000 1.015 40 T CA -0.515 61.616 62.100 0.052 0.000 1.007 40 T CB 2.407 71.311 68.868 0.061 0.000 1.034 40 T HN -0.101 nan 8.240 nan 0.000 0.446 41 V N 3.142 123.069 119.914 0.022 0.000 2.656 41 V HA 0.543 4.677 4.120 0.023 0.000 0.307 41 V C -0.146 175.896 176.094 -0.087 0.000 1.051 41 V CA -1.011 61.284 62.300 -0.008 0.000 0.893 41 V CB 2.157 34.013 31.823 0.054 0.000 0.999 41 V HN 0.748 nan 8.190 nan 0.000 0.426 42 K N 4.829 125.162 120.400 -0.111 0.000 2.234 42 K HA 0.644 4.978 4.320 0.023 0.000 0.277 42 K C -1.183 175.302 176.600 -0.192 0.000 1.038 42 K CA -0.414 55.773 56.287 -0.168 0.000 0.888 42 K CB 0.832 33.242 32.500 -0.151 0.000 1.091 42 K HN 0.628 nan 8.250 nan 0.000 0.467 43 I N 3.416 123.837 120.570 -0.249 0.000 2.404 43 I HA 0.384 4.568 4.170 0.023 0.000 0.293 43 I C 0.569 176.595 176.117 -0.152 0.000 0.992 43 I CA -0.651 60.500 61.300 -0.249 0.000 1.149 43 I CB 2.005 39.801 38.000 -0.339 0.000 1.315 43 I HN 0.785 nan 8.210 nan 0.000 0.446 44 G N 3.315 112.078 108.800 -0.061 0.000 3.175 44 G HA2 0.310 4.284 3.960 0.023 0.000 0.255 44 G HA3 0.310 4.284 3.960 0.023 0.000 0.255 44 G C 0.082 175.009 174.900 0.044 0.000 1.352 44 G CA -0.257 44.851 45.100 0.014 0.000 1.037 44 G HN 0.585 nan 8.290 nan 0.000 0.556 45 Y N 0.399 120.723 120.300 0.041 0.000 2.274 45 Y HA -0.052 4.514 4.550 0.026 0.000 0.290 45 Y C 0.021 175.881 175.900 -0.067 0.000 1.145 45 Y CA 1.009 59.044 58.100 -0.110 0.000 1.203 45 Y CB -0.566 37.788 38.460 -0.176 0.000 0.984 45 Y HN 0.310 nan 8.280 nan 0.000 0.533 46 P HA -0.221 nan 4.420 nan 0.000 0.215 46 P C 1.579 178.891 177.300 0.021 0.000 1.157 46 P CA 1.305 64.430 63.100 0.043 0.000 0.868 46 P CB 0.027 31.737 31.700 0.017 0.000 0.788 47 L N -1.053 120.173 121.223 0.005 0.000 2.068 47 L HA -0.042 4.312 4.340 0.023 0.000 0.204 47 L C 2.180 179.066 176.870 0.027 0.000 1.076 47 L CA 1.620 56.457 54.840 -0.004 0.000 0.753 47 L CB -1.117 40.909 42.059 -0.054 0.000 0.910 47 L HN -0.216 nan 8.230 nan 0.000 0.439 48 V N -0.162 119.785 119.914 0.054 0.000 2.343 48 V HA -0.282 3.852 4.120 0.023 0.000 0.247 48 V C 2.516 178.642 176.094 0.054 0.000 1.051 48 V CA 1.931 64.278 62.300 0.079 0.000 1.036 48 V CB -0.470 31.441 31.823 0.147 0.000 0.654 48 V HN 0.410 nan 8.190 nan 0.000 0.451 49 L N -0.599 120.651 121.223 0.045 0.000 2.156 49 L HA -0.089 4.265 4.340 0.023 0.000 0.208 49 L C 2.485 179.353 176.870 -0.003 0.000 1.095 49 L CA 1.277 56.113 54.840 -0.007 0.000 0.770 49 L CB -0.496 41.535 42.059 -0.046 0.000 0.914 49 L HN 0.304 nan 8.230 nan 0.000 0.439 50 S N -0.781 114.926 115.700 0.010 0.000 2.395 50 S HA -0.048 4.436 4.470 0.023 0.000 0.225 50 S C 1.614 176.225 174.600 0.019 0.000 1.027 50 S CA 0.849 59.055 58.200 0.010 0.000 0.965 50 S CB 0.099 63.306 63.200 0.012 0.000 0.812 50 S HN 0.380 nan 8.310 nan 0.000 0.482 51 E N 0.043 120.261 120.200 0.030 0.000 2.490 51 E HA 0.338 4.702 4.350 0.023 0.000 0.209 51 E C 0.804 177.430 176.600 0.043 0.000 0.971 51 E CA 0.295 56.720 56.400 0.041 0.000 0.988 51 E CB 0.925 30.662 29.700 0.061 0.000 1.029 51 E HN 0.407 nan 8.360 nan 0.000 0.496 52 G N 1.683 110.507 108.800 0.040 0.000 2.675 52 G HA2 -0.200 3.774 3.960 0.023 0.000 0.686 52 G HA3 -0.200 3.774 3.960 0.023 0.000 0.686 52 G C 0.565 175.503 174.900 0.062 0.000 1.215 52 G CA -0.199 44.926 45.100 0.042 0.000 0.777 52 G HN -0.078 nan 8.290 nan 0.000 0.638 53 M N 0.406 120.047 119.600 0.069 0.000 2.446 53 M HA -0.040 4.453 4.480 0.023 0.000 0.263 53 M C 1.796 178.147 176.300 0.084 0.000 1.066 53 M CA 1.548 56.905 55.300 0.094 0.000 1.087 53 M CB -0.861 31.800 32.600 0.101 0.000 1.406 53 M HN 0.610 nan 8.290 nan 0.000 0.459 54 D N 0.367 120.809 120.400 0.071 0.000 2.309 54 D HA -0.105 4.548 4.640 0.023 0.000 0.212 54 D C 1.752 178.107 176.300 0.093 0.000 0.968 54 D CA 0.581 54.623 54.000 0.070 0.000 0.882 54 D CB -0.256 40.577 40.800 0.055 0.000 0.918 54 D HN 0.292 nan 8.370 nan 0.000 0.503 55 I N 0.603 121.237 120.570 0.106 0.000 2.454 55 I HA -0.184 4.000 4.170 0.023 0.000 0.254 55 I C 1.923 178.159 176.117 0.198 0.000 1.156 55 I CA 0.755 62.154 61.300 0.166 0.000 1.433 55 I CB -0.015 38.070 38.000 0.143 0.000 1.082 55 I HN -0.049 nan 8.210 nan 0.000 0.432 56 I N 0.193 120.823 120.570 0.100 0.000 2.179 56 I HA -0.294 3.890 4.170 0.023 0.000 0.242 56 I C 2.564 178.767 176.117 0.143 0.000 1.088 56 I CA 1.364 62.708 61.300 0.073 0.000 1.357 56 I CB -0.665 37.354 38.000 0.031 0.000 1.051 56 I HN 0.253 nan 8.210 nan 0.000 0.409 57 A N 0.183 123.071 122.820 0.113 0.000 1.972 57 A HA -0.187 4.147 4.320 0.023 0.000 0.219 57 A C 2.209 179.852 177.584 0.098 0.000 1.169 57 A CA 1.396 53.489 52.037 0.093 0.000 0.635 57 A CB -0.387 18.651 19.000 0.064 0.000 0.810 57 A HN 0.334 nan 8.150 nan 0.000 0.446 58 E N -0.600 119.678 120.200 0.129 0.000 2.077 58 E HA -0.162 4.201 4.350 0.023 0.000 0.193 58 E C 1.694 178.321 176.600 0.045 0.000 0.989 58 E CA 1.020 57.465 56.400 0.074 0.000 0.800 58 E CB -0.477 29.288 29.700 0.107 0.000 0.746 58 E HN 0.662 nan 8.360 nan 0.000 0.452 59 F N 1.276 121.243 119.950 0.028 0.000 2.102 59 F HA -0.113 4.428 4.527 0.023 0.000 0.298 59 F C 2.554 178.411 175.800 0.096 0.000 1.105 59 F CA 1.205 59.292 58.000 0.146 0.000 1.239 59 F CB -0.272 38.874 39.000 0.242 0.000 0.991 59 F HN -0.059 nan 8.300 nan 0.000 0.474 60 R N -0.022 120.624 120.500 0.243 0.000 2.081 60 R HA -0.185 4.169 4.340 0.023 0.000 0.235 60 R C 2.215 178.539 176.300 0.040 0.000 1.131 60 R CA 1.606 57.791 56.100 0.141 0.000 0.960 60 R CB -0.398 29.964 30.300 0.104 0.000 0.856 60 R HN 0.235 nan 8.270 nan 0.000 0.436 61 K N 0.791 121.180 120.400 -0.020 0.000 2.103 61 K HA -0.081 4.253 4.320 0.023 0.000 0.204 61 K C 2.067 178.560 176.600 -0.179 0.000 1.052 61 K CA 1.032 57.274 56.287 -0.075 0.000 0.945 61 K CB 0.178 32.638 32.500 -0.067 0.000 0.722 61 K HN 0.050 nan 8.250 nan 0.000 0.443 62 R N -1.020 119.260 120.500 -0.367 0.000 2.119 62 R HA -0.007 4.347 4.340 0.023 0.000 0.222 62 R C 1.407 177.272 176.300 -0.724 0.000 1.088 62 R CA 1.217 56.912 56.100 -0.675 0.000 0.984 62 R CB 0.091 29.710 30.300 -1.134 0.000 0.884 62 R HN 0.211 nan 8.270 nan 0.000 0.447 63 F N -1.620 118.300 119.950 -0.051 0.000 2.746 63 F HA 0.337 4.881 4.527 0.028 0.000 0.313 63 F C 1.341 177.143 175.800 0.003 0.000 1.095 63 F CA 0.013 57.996 58.000 -0.029 0.000 1.224 63 F CB 0.894 39.879 39.000 -0.024 0.000 1.060 63 F HN 0.066 nan 8.300 nan 0.000 0.584 64 G N 1.690 110.566 108.800 0.126 0.000 2.225 64 G HA2 -0.340 3.634 3.960 0.023 0.000 0.267 64 G HA3 -0.340 3.634 3.960 0.023 0.000 0.267 64 G C 0.267 175.238 174.900 0.118 0.000 1.024 64 G CA 0.199 45.355 45.100 0.092 0.000 0.784 64 G HN 0.559 nan 8.290 nan 0.000 0.507 65 C N -1.392 118.015 119.300 0.178 0.000 2.382 65 C HA 0.884 5.358 4.460 0.023 0.000 0.363 65 C C 1.025 176.086 174.990 0.119 0.000 1.213 65 C CA -1.643 57.467 59.018 0.153 0.000 2.363 65 C CB 1.290 29.149 27.740 0.199 0.000 2.397 65 C HN 0.762 nan 8.230 nan 0.000 0.573 66 R N 1.484 122.034 120.500 0.083 0.000 2.490 66 R HA 0.518 4.872 4.340 0.023 0.000 0.280 66 R C -0.864 175.465 176.300 0.047 0.000 1.077 66 R CA -0.277 55.857 56.100 0.057 0.000 1.065 66 R CB 0.323 30.650 30.300 0.045 0.000 1.003 66 R HN 0.778 nan 8.270 nan 0.000 0.470 67 I N 6.435 127.019 120.570 0.023 0.000 2.389 67 I HA 0.308 4.492 4.170 0.023 0.000 0.288 67 I C -0.083 175.984 176.117 -0.083 0.000 0.999 67 I CA -0.768 60.515 61.300 -0.029 0.000 1.129 67 I CB 1.673 39.658 38.000 -0.025 0.000 1.288 67 I HN 0.641 nan 8.210 nan 0.000 0.444 68 I N 5.208 125.684 120.570 -0.157 0.000 2.339 68 I HA 0.387 4.571 4.170 0.023 0.000 0.290 68 I C 0.560 176.475 176.117 -0.336 0.000 0.994 68 I CA -0.645 60.509 61.300 -0.243 0.000 1.191 68 I CB 1.824 39.614 38.000 -0.350 0.000 1.343 68 I HN 0.612 nan 8.210 nan 0.000 0.458 69 A N 4.965 127.516 122.820 -0.447 0.000 2.376 69 A HA 0.467 4.801 4.320 0.023 0.000 0.298 69 A C 0.917 178.073 177.584 -0.714 0.000 1.271 69 A CA -0.351 51.180 52.037 -0.843 0.000 0.926 69 A CB -0.142 18.038 19.000 -1.366 0.000 1.141 69 A HN 0.933 nan 8.150 nan 0.000 0.539 70 G N 1.695 110.217 108.800 -0.463 0.000 3.401 70 G HA2 0.318 4.292 3.960 0.023 0.000 0.251 70 G HA3 0.318 4.292 3.960 0.023 0.000 0.251 70 G C 0.430 175.267 174.900 -0.105 0.000 0.960 70 G CA -0.166 44.785 45.100 -0.248 0.000 1.900 70 G HN 0.804 nan 8.290 nan 0.000 0.645 71 F N 0.197 119.921 119.950 -0.377 0.000 2.615 71 F HA 0.112 4.653 4.527 0.022 0.000 0.297 71 F C 1.402 177.121 175.800 -0.135 0.000 1.124 71 F CA -0.388 57.315 58.000 -0.494 0.000 1.451 71 F CB 0.145 38.878 39.000 -0.444 0.000 1.103 71 F HN 0.219 nan 8.300 nan 0.000 0.569 72 K N 1.364 121.799 120.400 0.058 0.000 3.451 72 K HA -0.180 4.154 4.320 0.023 0.000 0.273 72 K C -0.447 176.268 176.600 0.191 0.000 0.944 72 K CA -0.285 56.006 56.287 0.007 0.000 0.734 72 K CB -1.722 30.696 32.500 -0.138 0.000 1.437 72 K HN 0.016 nan 8.250 nan 0.000 0.454 73 V N 0.327 120.352 119.914 0.185 0.000 2.681 73 V HA 0.034 4.168 4.120 0.023 0.000 0.306 73 V C 1.183 177.410 176.094 0.221 0.000 1.077 73 V CA 1.308 63.728 62.300 0.199 0.000 1.224 73 V CB 0.951 32.859 31.823 0.142 0.000 0.879 73 V HN 0.599 nan 8.190 nan 0.000 0.494 74 A N 3.533 126.470 122.820 0.194 0.000 3.106 74 A HA 0.432 4.766 4.320 0.023 0.000 0.227 74 A C -0.210 177.431 177.584 0.094 0.000 0.920 74 A CA -0.416 51.719 52.037 0.163 0.000 1.088 74 A CB 0.027 19.122 19.000 0.158 0.000 1.233 74 A HN 0.742 nan 8.150 nan 0.000 0.503 75 D N 0.103 120.552 120.400 0.082 0.000 2.650 75 D HA 0.545 5.199 4.640 0.023 0.000 0.255 75 D C 0.555 176.882 176.300 0.045 0.000 1.135 75 D CA -0.379 53.651 54.000 0.050 0.000 1.099 75 D CB 1.478 42.302 40.800 0.041 0.000 1.273 75 D HN 0.468 nan 8.370 nan 0.000 0.628 76 I N -1.953 118.635 120.570 0.030 0.000 3.004 76 I HA 0.236 4.420 4.170 0.023 0.000 0.287 76 I C -1.787 174.348 176.117 0.030 0.000 1.144 76 I CA -1.383 59.932 61.300 0.025 0.000 1.353 76 I CB 0.338 38.347 38.000 0.016 0.000 1.417 76 I HN 0.117 nan 8.210 nan 0.000 0.602 77 P HA -0.239 nan 4.420 nan 0.000 0.215 77 P C 1.383 178.701 177.300 0.030 0.000 1.163 77 P CA 1.699 64.818 63.100 0.031 0.000 0.894 77 P CB 0.100 31.815 31.700 0.025 0.000 0.791 78 E N -0.877 119.337 120.200 0.023 0.000 2.085 78 E HA -0.158 4.206 4.350 0.023 0.000 0.194 78 E C 1.784 178.398 176.600 0.023 0.000 0.994 78 E CA 2.110 58.523 56.400 0.022 0.000 0.801 78 E CB -1.250 28.459 29.700 0.016 0.000 0.743 78 E HN 0.116 nan 8.360 nan 0.000 0.453 79 T N 0.501 115.068 114.554 0.021 0.000 2.857 79 T HA -0.041 4.323 4.350 0.023 0.000 0.266 79 T C 1.487 176.204 174.700 0.029 0.000 1.048 79 T CA 1.017 63.129 62.100 0.020 0.000 1.139 79 T CB -0.329 68.548 68.868 0.015 0.000 0.874 79 T HN 0.154 nan 8.240 nan 0.000 0.455 80 N N 1.271 119.993 118.700 0.037 0.000 2.104 80 N HA -0.101 4.653 4.740 0.023 0.000 0.190 80 N C 1.803 177.336 175.510 0.038 0.000 1.024 80 N CA 1.057 54.135 53.050 0.046 0.000 0.853 80 N CB -0.283 38.238 38.487 0.055 0.000 1.008 80 N HN 0.587 nan 8.380 nan 0.000 0.424 81 E N 0.916 121.139 120.200 0.039 0.000 2.077 81 E HA -0.180 4.184 4.350 0.023 0.000 0.193 81 E C 1.445 178.065 176.600 0.034 0.000 0.989 81 E CA 1.155 57.581 56.400 0.043 0.000 0.800 81 E CB 0.098 29.824 29.700 0.044 0.000 0.746 81 E HN 0.296 nan 8.360 nan 0.000 0.452 82 K N 0.180 120.597 120.400 0.028 0.000 2.057 82 K HA -0.115 4.219 4.320 0.023 0.000 0.207 82 K C 2.255 178.864 176.600 0.016 0.000 1.049 82 K CA 1.462 57.762 56.287 0.023 0.000 0.931 82 K CB -0.136 32.375 32.500 0.018 0.000 0.714 82 K HN 0.239 nan 8.250 nan 0.000 0.440 83 I N 0.777 121.358 120.570 0.018 0.000 2.179 83 I HA -0.349 3.835 4.170 0.023 0.000 0.242 83 I C 2.435 178.531 176.117 -0.035 0.000 1.088 83 I CA 0.952 62.269 61.300 0.028 0.000 1.357 83 I CB -0.377 37.664 38.000 0.068 0.000 1.051 83 I HN 0.256 nan 8.210 nan 0.000 0.409 84 C N 0.591 119.832 119.300 -0.099 0.000 2.429 84 C HA -0.130 4.344 4.460 0.023 0.000 0.277 84 C C 2.920 177.717 174.990 -0.321 0.000 1.262 84 C CA 0.745 59.555 59.018 -0.348 0.000 1.733 84 C CB -1.219 26.411 27.740 -0.183 0.000 2.010 84 C HN 0.417 nan 8.230 nan 0.000 0.483 85 R N 1.068 121.543 120.500 -0.041 0.000 2.083 85 R HA -0.132 4.221 4.340 0.023 0.000 0.237 85 R C 2.420 178.745 176.300 0.042 0.000 1.137 85 R CA 1.746 57.884 56.100 0.064 0.000 0.951 85 R CB -0.578 29.764 30.300 0.070 0.000 0.851 85 R HN 0.555 nan 8.270 nan 0.000 0.434 86 A N 0.362 123.190 122.820 0.014 0.000 1.902 86 A HA -0.148 4.186 4.320 0.023 0.000 0.217 86 A C 2.185 179.791 177.584 0.038 0.000 1.181 86 A CA 1.934 53.993 52.037 0.037 0.000 0.623 86 A CB -0.753 18.273 19.000 0.042 0.000 0.818 86 A HN 0.296 nan 8.150 nan 0.000 0.443 87 T N -0.425 114.110 114.554 -0.032 0.000 2.777 87 T HA -0.072 4.292 4.350 0.023 0.000 0.266 87 T C 1.491 176.163 174.700 -0.047 0.000 1.040 87 T CA 1.527 63.587 62.100 -0.067 0.000 1.141 87 T CB -0.389 68.342 68.868 -0.228 0.000 0.868 87 T HN 0.392 nan 8.240 nan 0.000 0.444 88 F N 1.607 121.574 119.950 0.027 0.000 2.206 88 F HA 0.154 4.694 4.527 0.020 0.000 0.298 88 F C 2.244 178.056 175.800 0.019 0.000 1.090 88 F CA 0.227 58.233 58.000 0.010 0.000 1.323 88 F CB -0.595 38.412 39.000 0.012 0.000 1.028 88 F HN 0.080 nan 8.300 nan 0.000 0.492 89 K N 0.025 120.543 120.400 0.197 0.000 2.147 89 K HA -0.074 4.260 4.320 0.023 0.000 0.205 89 K C 2.067 178.727 176.600 0.100 0.000 1.049 89 K CA 1.107 57.469 56.287 0.125 0.000 0.936 89 K CB -0.371 32.184 32.500 0.092 0.000 0.722 89 K HN 0.196 nan 8.250 nan 0.000 0.446 90 A N 0.140 123.018 122.820 0.098 0.000 2.206 90 A HA 0.119 4.453 4.320 0.023 0.000 0.211 90 A C 1.435 179.067 177.584 0.081 0.000 1.158 90 A CA 1.115 53.202 52.037 0.083 0.000 0.761 90 A CB -0.236 18.815 19.000 0.085 0.000 0.801 90 A HN 0.445 nan 8.150 nan 0.000 0.473 91 G N -2.382 106.478 108.800 0.100 0.000 2.184 91 G HA2 0.147 4.121 3.960 0.023 0.000 0.206 91 G HA3 0.147 4.121 3.960 0.023 0.000 0.206 91 G C 0.431 175.386 174.900 0.092 0.000 0.995 91 G CA 0.065 45.218 45.100 0.087 0.000 0.651 91 G HN 1.540 nan 8.290 nan 0.000 0.511 92 A N 0.545 123.432 122.820 0.111 0.000 2.511 92 A HA 0.496 4.830 4.320 0.023 0.000 0.242 92 A C 1.183 178.870 177.584 0.172 0.000 1.069 92 A CA 0.961 53.053 52.037 0.092 0.000 0.763 92 A CB 0.249 19.249 19.000 -0.001 0.000 1.001 92 A HN 0.246 nan 8.150 nan 0.000 0.498 93 D N 0.802 121.254 120.400 0.085 0.000 2.249 93 D HA 0.252 4.905 4.640 0.023 0.000 0.205 93 D C 0.721 177.076 176.300 0.091 0.000 0.962 93 D CA 1.721 55.752 54.000 0.051 0.000 0.860 93 D CB 0.282 41.102 40.800 0.034 0.000 0.955 93 D HN 0.713 nan 8.370 nan 0.000 0.505 94 A N 0.119 123.042 122.820 0.171 0.000 2.609 94 A HA 0.679 5.013 4.320 0.023 0.000 0.291 94 A C -1.563 176.134 177.584 0.189 0.000 1.096 94 A CA -0.592 51.608 52.037 0.272 0.000 0.684 94 A CB 1.914 21.109 19.000 0.324 0.000 1.282 94 A HN 0.071 nan 8.150 nan 0.000 0.412 95 I N 0.717 121.422 120.570 0.225 0.000 2.686 95 I HA 0.561 4.745 4.170 0.023 0.000 0.295 95 I C -1.402 174.741 176.117 0.044 0.000 1.114 95 I CA -1.073 60.210 61.300 -0.030 0.000 1.038 95 I CB 1.579 39.482 38.000 -0.161 0.000 1.238 95 I HN 0.629 nan 8.210 nan 0.000 0.420 96 I N 7.170 127.698 120.570 -0.070 0.000 2.365 96 I HA 0.372 4.556 4.170 0.023 0.000 0.291 96 I C -0.716 175.407 176.117 0.010 0.000 1.004 96 I CA -0.663 60.634 61.300 -0.005 0.000 1.311 96 I CB 1.540 39.483 38.000 -0.095 0.000 1.401 96 I HN 0.191 nan 8.210 nan 0.000 0.491 97 V N 5.379 125.322 119.914 0.047 0.000 2.540 97 V HA 0.297 4.430 4.120 0.023 0.000 0.302 97 V C -0.004 176.141 176.094 0.085 0.000 1.035 97 V CA -0.836 61.508 62.300 0.074 0.000 0.873 97 V CB 1.715 33.592 31.823 0.090 0.000 0.992 97 V HN 0.563 nan 8.190 nan 0.000 0.428 98 H N 2.587 121.723 119.070 0.112 0.000 2.764 98 H HA 0.191 4.763 4.556 0.026 0.000 0.341 98 H C 1.094 176.506 175.328 0.141 0.000 1.072 98 H CA 0.957 57.085 56.048 0.133 0.000 1.444 98 H CB 1.884 31.731 29.762 0.142 0.000 1.458 98 H HN 0.847 nan 8.280 nan 0.000 0.572 99 G N 3.140 112.140 108.800 0.333 0.000 2.662 99 G HA2 -0.175 3.799 3.960 0.023 0.000 0.212 99 G HA3 -0.175 3.799 3.960 0.023 0.000 0.212 99 G C 1.434 176.474 174.900 0.234 0.000 1.141 99 G CA -0.230 45.011 45.100 0.235 0.000 0.797 99 G HN 0.548 nan 8.290 nan 0.000 0.531 100 F N 2.390 122.416 119.950 0.128 0.000 2.192 100 F HA -0.007 4.534 4.527 0.023 0.000 0.301 100 F C -0.031 175.783 175.800 0.025 0.000 1.079 100 F CA 1.015 59.048 58.000 0.055 0.000 1.303 100 F CB -0.500 38.498 39.000 -0.002 0.000 1.024 100 F HN 0.131 nan 8.300 nan 0.000 0.494 101 P HA 0.177 nan 4.420 nan 0.000 0.242 101 P C -0.045 177.256 177.300 0.000 0.000 1.197 101 P CA 1.162 64.299 63.100 0.061 0.000 0.765 101 P CB -0.146 31.610 31.700 0.093 0.000 0.936 102 G N -1.258 107.538 108.800 -0.007 0.000 2.555 102 G HA2 0.064 4.038 3.960 0.023 0.000 0.686 102 G HA3 0.064 4.038 3.960 0.023 0.000 0.686 102 G C 0.726 175.634 174.900 0.015 0.000 1.275 102 G CA -0.476 44.613 45.100 -0.019 0.000 0.871 102 G HN 0.083 nan 8.290 nan 0.000 0.603 103 A N -0.261 122.564 122.820 0.008 0.000 1.933 103 A HA 0.066 4.400 4.320 0.023 0.000 0.218 103 A C 2.170 179.767 177.584 0.022 0.000 1.175 103 A CA 2.646 54.694 52.037 0.019 0.000 0.628 103 A CB -0.608 18.399 19.000 0.013 0.000 0.814 103 A HN 1.417 nan 8.150 nan 0.000 0.444 104 D N -0.165 120.245 120.400 0.017 0.000 2.144 104 D HA -0.096 4.557 4.640 0.023 0.000 0.199 104 D C 1.805 178.122 176.300 0.030 0.000 0.984 104 D CA 1.655 55.667 54.000 0.020 0.000 0.834 104 D CB -0.944 39.864 40.800 0.014 0.000 0.955 104 D HN 0.296 nan 8.370 nan 0.000 0.465 105 S N -0.362 115.358 115.700 0.035 0.000 2.402 105 S HA -0.048 4.436 4.470 0.023 0.000 0.229 105 S C 2.181 176.816 174.600 0.058 0.000 1.021 105 S CA 0.652 58.881 58.200 0.048 0.000 0.974 105 S CB -0.142 63.092 63.200 0.057 0.000 0.800 105 S HN 0.189 nan 8.310 nan 0.000 0.484 106 V N 1.573 121.521 119.914 0.055 0.000 2.379 106 V HA -0.075 4.058 4.120 0.023 0.000 0.245 106 V C 2.447 178.569 176.094 0.048 0.000 1.044 106 V CA 1.532 63.866 62.300 0.056 0.000 1.036 106 V CB -0.527 31.326 31.823 0.051 0.000 0.664 106 V HN 0.362 nan 8.190 nan 0.000 0.453 107 R N 0.264 120.788 120.500 0.039 0.000 2.105 107 R HA -0.174 4.179 4.340 0.023 0.000 0.239 107 R C 2.282 178.608 176.300 0.043 0.000 1.135 107 R CA 1.572 57.693 56.100 0.035 0.000 0.967 107 R CB -0.411 29.905 30.300 0.028 0.000 0.861 107 R HN 0.500 nan 8.270 nan 0.000 0.442 108 A N 0.226 123.074 122.820 0.046 0.000 1.908 108 A HA -0.204 4.130 4.320 0.023 0.000 0.218 108 A C 2.416 180.041 177.584 0.069 0.000 1.181 108 A CA 1.692 53.760 52.037 0.051 0.000 0.627 108 A CB -0.829 18.199 19.000 0.047 0.000 0.818 108 A HN 0.587 nan 8.150 nan 0.000 0.445 109 C N -0.874 118.471 119.300 0.076 0.000 2.466 109 C HA 0.037 4.511 4.460 0.023 0.000 0.278 109 C C 2.600 177.667 174.990 0.129 0.000 1.288 109 C CA 0.760 59.842 59.018 0.106 0.000 1.722 109 C CB -1.477 26.321 27.740 0.097 0.000 2.017 109 C HN 0.621 nan 8.230 nan 0.000 0.488 110 L N 1.325 122.598 121.223 0.083 0.000 2.083 110 L HA -0.159 4.195 4.340 0.023 0.000 0.209 110 L C 2.382 179.287 176.870 0.058 0.000 1.083 110 L CA 1.326 56.202 54.840 0.060 0.000 0.752 110 L CB -0.788 41.289 42.059 0.030 0.000 0.899 110 L HN 0.414 nan 8.230 nan 0.000 0.433 111 N N -0.068 118.668 118.700 0.060 0.000 2.069 111 N HA -0.154 4.600 4.740 0.023 0.000 0.191 111 N C 1.878 177.429 175.510 0.069 0.000 1.031 111 N CA 1.379 54.460 53.050 0.052 0.000 0.852 111 N CB -0.546 37.969 38.487 0.048 0.000 1.018 111 N HN 0.111 nan 8.380 nan 0.000 0.423 112 V N 1.486 121.470 119.914 0.117 0.000 2.358 112 V HA -0.148 3.985 4.120 0.023 0.000 0.246 112 V C 2.410 178.603 176.094 0.165 0.000 1.047 112 V CA 1.671 64.074 62.300 0.171 0.000 1.035 112 V CB -0.999 30.971 31.823 0.244 0.000 0.658 112 V HN 0.291 nan 8.190 nan 0.000 0.452 113 A N -0.324 122.600 122.820 0.173 0.000 1.902 113 A HA -0.280 4.054 4.320 0.023 0.000 0.217 113 A C 2.299 179.807 177.584 -0.128 0.000 1.181 113 A CA 2.059 54.055 52.037 -0.069 0.000 0.623 113 A CB -0.493 18.520 19.000 0.022 0.000 0.818 113 A HN 0.617 nan 8.150 nan 0.000 0.443 114 E N -0.418 119.757 120.200 -0.043 0.000 2.072 114 E HA -0.237 4.127 4.350 0.023 0.000 0.191 114 E C 2.056 178.627 176.600 -0.048 0.000 0.985 114 E CA 1.232 57.603 56.400 -0.048 0.000 0.801 114 E CB -0.173 29.515 29.700 -0.020 0.000 0.750 114 E HN 0.750 nan 8.360 nan 0.000 0.452 115 E N -0.078 120.109 120.200 -0.021 0.000 2.085 115 E HA -0.204 4.160 4.350 0.023 0.000 0.194 115 E C 1.740 178.320 176.600 -0.033 0.000 0.994 115 E CA 1.398 57.791 56.400 -0.011 0.000 0.801 115 E CB 0.003 29.716 29.700 0.021 0.000 0.743 115 E HN 0.341 nan 8.360 nan 0.000 0.453 116 M N -0.880 118.678 119.600 -0.070 0.000 2.428 116 M HA 0.187 4.681 4.480 0.023 0.000 0.239 116 M C 0.901 177.095 176.300 -0.176 0.000 1.121 116 M CA 0.571 55.807 55.300 -0.107 0.000 1.019 116 M CB 1.151 33.692 32.600 -0.098 0.000 1.485 116 M HN 0.262 nan 8.290 nan 0.000 0.484 117 G N 2.224 110.918 108.800 -0.177 0.000 2.272 117 G HA2 -0.204 3.770 3.960 0.023 0.000 0.280 117 G HA3 -0.204 3.770 3.960 0.023 0.000 0.280 117 G C -0.158 174.596 174.900 -0.244 0.000 1.067 117 G CA -0.054 44.945 45.100 -0.167 0.000 0.902 117 G HN 0.338 nan 8.290 nan 0.000 0.500 118 R N -0.693 119.567 120.500 -0.399 0.000 3.029 118 R HA 0.771 5.125 4.340 0.023 0.000 0.239 118 R C -0.098 176.018 176.300 -0.307 0.000 1.351 118 R CA -0.851 54.948 56.100 -0.502 0.000 1.052 118 R CB 0.680 30.222 30.300 -1.264 0.000 1.354 118 R HN 0.294 nan 8.270 nan 0.000 0.499 119 E N 0.468 120.579 120.200 -0.149 0.000 2.244 119 E HA 0.466 4.830 4.350 0.023 0.000 0.266 119 E C -0.790 175.911 176.600 0.169 0.000 0.914 119 E CA -0.973 55.429 56.400 0.004 0.000 0.794 119 E CB 2.593 32.325 29.700 0.054 0.000 1.210 119 E HN 0.104 nan 8.360 nan 0.000 0.414 120 V N 2.493 122.461 119.914 0.091 0.000 2.495 120 V HA 0.390 4.524 4.120 0.023 0.000 0.298 120 V C -0.898 175.210 176.094 0.023 0.000 1.031 120 V CA -0.657 61.727 62.300 0.140 0.000 0.871 120 V CB 0.893 32.760 31.823 0.073 0.000 0.988 120 V HN 0.469 nan 8.190 nan 0.000 0.432 121 F N 4.618 124.550 119.950 -0.030 0.000 2.444 121 F HA 0.574 5.111 4.527 0.016 0.000 0.342 121 F C -0.154 175.587 175.800 -0.099 0.000 1.121 121 F CA -0.699 57.259 58.000 -0.070 0.000 0.997 121 F CB 1.759 40.748 39.000 -0.019 0.000 1.130 121 F HN 0.294 nan 8.300 nan 0.000 0.454 122 L N 5.698 126.871 121.223 -0.083 0.000 2.260 122 L HA 0.474 4.827 4.340 0.023 0.000 0.289 122 L C -0.946 175.977 176.870 0.088 0.000 1.057 122 L CA -0.629 54.189 54.840 -0.037 0.000 0.811 122 L CB 0.705 42.666 42.059 -0.164 0.000 1.184 122 L HN 0.516 nan 8.230 nan 0.000 0.429 123 L N 5.160 126.440 121.223 0.094 0.000 2.315 123 L HA 0.352 4.706 4.340 0.023 0.000 0.283 123 L C 1.151 178.125 176.870 0.173 0.000 1.089 123 L CA 0.850 55.746 54.840 0.093 0.000 0.833 123 L CB 0.848 42.869 42.059 -0.064 0.000 1.170 123 L HN 0.915 nan 8.230 nan 0.000 0.442 124 T N 0.946 115.614 114.554 0.189 0.000 3.004 124 T HA 0.191 4.555 4.350 0.023 0.000 0.243 124 T C 0.526 175.334 174.700 0.180 0.000 1.020 124 T CA 0.187 62.406 62.100 0.199 0.000 1.145 124 T CB -0.011 68.967 68.868 0.183 0.000 0.876 124 T HN 0.581 nan 8.240 nan 0.000 0.449 125 E N -0.176 120.107 120.200 0.138 0.000 2.331 125 E HA 0.529 4.892 4.350 0.023 0.000 0.275 125 E C -1.290 175.372 176.600 0.104 0.000 0.895 125 E CA -0.741 55.726 56.400 0.111 0.000 0.753 125 E CB 2.063 31.802 29.700 0.064 0.000 1.216 125 E HN 0.275 nan 8.360 nan 0.000 0.434 126 M N 1.511 121.180 119.600 0.115 0.000 2.368 126 M HA 0.177 4.671 4.480 0.023 0.000 0.311 126 M C 1.253 177.616 176.300 0.106 0.000 1.168 126 M CA -0.207 55.188 55.300 0.157 0.000 1.044 126 M CB 1.444 34.237 32.600 0.321 0.000 1.506 126 M HN 0.665 nan 8.290 nan 0.000 0.475 127 S N -1.088 114.709 115.700 0.161 0.000 2.501 127 S HA -0.001 4.483 4.470 0.023 0.000 0.220 127 S C 0.625 175.286 174.600 0.102 0.000 0.997 127 S CA -0.084 58.176 58.200 0.101 0.000 0.919 127 S CB -0.462 62.789 63.200 0.085 0.000 0.778 127 S HN 0.769 nan 8.310 nan 0.000 0.523 128 H N 1.078 120.153 119.070 0.009 0.000 2.546 128 H HA 0.416 4.981 4.556 0.015 0.000 0.365 128 H C -2.296 173.028 175.328 -0.008 0.000 1.220 128 H CA -1.860 54.189 56.048 0.002 0.000 1.386 128 H CB -0.494 29.274 29.762 0.009 0.000 1.510 128 H HN -0.084 nan 8.280 nan 0.000 0.591 129 P HA -0.121 nan 4.420 nan 0.000 0.215 129 P C 1.749 178.902 177.300 -0.245 0.000 1.157 129 P CA 2.402 65.424 63.100 -0.130 0.000 0.874 129 P CB -0.412 31.265 31.700 -0.038 0.000 0.790 130 G N -0.124 108.521 108.800 -0.258 0.000 2.479 130 G HA2 -0.245 3.728 3.960 0.023 0.000 0.220 130 G HA3 -0.245 3.728 3.960 0.023 0.000 0.220 130 G C 1.570 176.241 174.900 -0.381 0.000 1.115 130 G CA 0.753 45.718 45.100 -0.226 0.000 0.757 130 G HN 0.359 nan 8.290 nan 0.000 0.560 131 A N 0.514 122.898 122.820 -0.727 0.000 2.070 131 A HA -0.036 4.298 4.320 0.023 0.000 0.220 131 A C 2.141 179.583 177.584 -0.237 0.000 1.159 131 A CA 1.853 53.635 52.037 -0.425 0.000 0.656 131 A CB -0.241 18.525 19.000 -0.389 0.000 0.800 131 A HN 0.390 nan 8.150 nan 0.000 0.453 132 E N 0.162 120.217 120.200 -0.240 0.000 2.150 132 E HA -0.160 4.204 4.350 0.023 0.000 0.193 132 E C 1.850 178.307 176.600 -0.238 0.000 0.985 132 E CA 1.154 57.443 56.400 -0.185 0.000 0.814 132 E CB -0.293 29.311 29.700 -0.160 0.000 0.752 132 E HN 0.719 nan 8.360 nan 0.000 0.466 133 M N -1.093 118.290 119.600 -0.362 0.000 2.067 133 M HA -0.140 4.354 4.480 0.023 0.000 0.260 133 M C 1.440 177.213 176.300 -0.878 0.000 1.069 133 M CA 1.901 56.776 55.300 -0.709 0.000 1.117 133 M CB -0.174 31.846 32.600 -0.967 0.000 1.334 133 M HN 0.094 nan 8.290 nan 0.000 0.407 134 F N -2.273 117.643 119.950 -0.057 0.000 2.671 134 F HA 0.245 4.786 4.527 0.022 0.000 0.303 134 F C 1.822 177.633 175.800 0.019 0.000 0.935 134 F CA -0.364 57.632 58.000 -0.007 0.000 1.136 134 F CB 0.006 38.974 39.000 -0.055 0.000 0.929 134 F HN -0.122 nan 8.300 nan 0.000 0.659 135 I N 0.719 121.304 120.570 0.025 0.000 2.202 135 I HA -0.279 3.904 4.170 0.023 0.000 0.242 135 I C 2.588 178.788 176.117 0.137 0.000 1.091 135 I CA 1.598 62.922 61.300 0.041 0.000 1.368 135 I CB -0.428 37.544 38.000 -0.047 0.000 1.058 135 I HN 0.237 nan 8.210 nan 0.000 0.410 136 Q N 1.164 120.991 119.800 0.046 0.000 2.077 136 Q HA -0.216 4.137 4.340 0.023 0.000 0.206 136 Q C 2.169 178.209 176.000 0.066 0.000 0.989 136 Q CA 2.152 57.976 55.803 0.035 0.000 0.853 136 Q CB -0.380 28.344 28.738 -0.023 0.000 0.907 136 Q HN 0.564 nan 8.270 nan 0.000 0.418 137 G N -0.665 108.186 108.800 0.085 0.000 2.509 137 G HA2 -0.096 3.878 3.960 0.023 0.000 0.218 137 G HA3 -0.096 3.878 3.960 0.023 0.000 0.218 137 G C 1.125 176.096 174.900 0.118 0.000 1.124 137 G CA 0.698 45.851 45.100 0.090 0.000 0.776 137 G HN 0.475 nan 8.290 nan 0.000 0.547 138 A N 0.000 122.933 122.820 0.188 0.000 2.288 138 A HA 0.699 5.033 4.320 0.023 0.000 0.216 138 A C 2.476 180.151 177.584 0.151 0.000 1.199 138 A CA 1.200 53.340 52.037 0.172 0.000 0.891 138 A CB -0.115 19.038 19.000 0.256 0.000 0.923 138 A HN 0.480 nan 8.150 nan 0.000 0.500 139 A N 1.022 123.933 122.820 0.152 0.000 1.892 139 A HA -0.249 4.084 4.320 0.023 0.000 0.218 139 A C 1.694 179.326 177.584 0.081 0.000 1.188 139 A CA 2.175 54.286 52.037 0.125 0.000 0.631 139 A CB -0.573 18.483 19.000 0.093 0.000 0.822 139 A HN 0.410 nan 8.150 nan 0.000 0.447 140 D N -0.966 119.463 120.400 0.049 0.000 2.117 140 D HA -0.139 4.515 4.640 0.023 0.000 0.197 140 D C 1.915 178.232 176.300 0.030 0.000 0.987 140 D CA 1.504 55.517 54.000 0.022 0.000 0.829 140 D CB -0.363 40.441 40.800 0.006 0.000 0.961 140 D HN 0.747 nan 8.370 nan 0.000 0.460 141 E N 0.097 120.319 120.200 0.037 0.000 2.150 141 E HA -0.105 4.258 4.350 0.023 0.000 0.193 141 E C 2.198 178.826 176.600 0.048 0.000 0.985 141 E CA 0.432 56.850 56.400 0.031 0.000 0.814 141 E CB -0.016 29.694 29.700 0.017 0.000 0.752 141 E HN 0.238 nan 8.360 nan 0.000 0.466 142 I N 0.823 121.438 120.570 0.075 0.000 2.226 142 I HA -0.249 3.935 4.170 0.023 0.000 0.245 142 I C 2.546 178.744 176.117 0.134 0.000 1.100 142 I CA 0.960 62.324 61.300 0.107 0.000 1.374 142 I CB -0.328 37.767 38.000 0.159 0.000 1.057 142 I HN 0.183 nan 8.210 nan 0.000 0.413 143 A N 0.939 123.831 122.820 0.120 0.000 1.902 143 A HA -0.200 4.134 4.320 0.023 0.000 0.217 143 A C 2.394 180.034 177.584 0.094 0.000 1.181 143 A CA 1.441 53.548 52.037 0.117 0.000 0.623 143 A CB -0.557 18.442 19.000 -0.002 0.000 0.818 143 A HN 0.312 nan 8.150 nan 0.000 0.443 144 R N -1.228 119.303 120.500 0.050 0.000 2.096 144 R HA -0.101 4.253 4.340 0.023 0.000 0.235 144 R C 2.331 178.670 176.300 0.065 0.000 1.127 144 R CA 1.515 57.639 56.100 0.039 0.000 0.968 144 R CB -0.452 29.860 30.300 0.020 0.000 0.861 144 R HN 0.719 nan 8.270 nan 0.000 0.440 145 M N 0.300 119.944 119.600 0.073 0.000 2.117 145 M HA -0.113 4.381 4.480 0.023 0.000 0.262 145 M C 2.057 178.415 176.300 0.096 0.000 1.065 145 M CA 2.192 57.533 55.300 0.068 0.000 1.114 145 M CB -0.363 32.272 32.600 0.059 0.000 1.361 145 M HN 0.223 nan 8.290 nan 0.000 0.408 146 G N -0.293 108.603 108.800 0.159 0.000 2.421 146 G HA2 -0.171 3.803 3.960 0.023 0.000 0.216 146 G HA3 -0.171 3.803 3.960 0.023 0.000 0.216 146 G C 1.330 176.358 174.900 0.215 0.000 1.171 146 G CA 1.046 46.263 45.100 0.196 0.000 0.775 146 G HN 0.407 nan 8.290 nan 0.000 0.543 147 V N 1.536 121.588 119.914 0.231 0.000 2.332 147 V HA -0.164 3.970 4.120 0.023 0.000 0.248 147 V C 2.487 178.637 176.094 0.092 0.000 1.055 147 V CA 2.170 64.565 62.300 0.159 0.000 1.038 147 V CB -0.413 31.452 31.823 0.070 0.000 0.651 147 V HN 0.283 nan 8.190 nan 0.000 0.450 148 D N -0.102 120.341 120.400 0.071 0.000 2.264 148 D HA -0.063 4.591 4.640 0.023 0.000 0.208 148 D C 1.768 178.092 176.300 0.041 0.000 0.966 148 D CA 1.020 55.047 54.000 0.046 0.000 0.864 148 D CB -0.037 40.784 40.800 0.036 0.000 0.933 148 D HN 0.371 nan 8.370 nan 0.000 0.499 149 L N -0.785 120.468 121.223 0.049 0.000 2.607 149 L HA 0.222 4.575 4.340 0.023 0.000 0.228 149 L C 1.317 178.203 176.870 0.028 0.000 1.123 149 L CA 0.175 55.035 54.840 0.033 0.000 0.890 149 L CB 0.194 42.271 42.059 0.030 0.000 1.103 149 L HN 0.072 nan 8.230 nan 0.000 0.468 150 G N 0.293 109.119 108.800 0.042 0.000 2.136 150 G HA2 -0.249 3.725 3.960 0.023 0.000 0.242 150 G HA3 -0.249 3.725 3.960 0.023 0.000 0.242 150 G C 0.271 175.182 174.900 0.018 0.000 0.989 150 G CA 0.047 45.167 45.100 0.033 0.000 0.682 150 G HN 0.099 nan 8.290 nan 0.000 0.522 151 V N 0.831 120.752 119.914 0.012 0.000 2.585 151 V HA 0.254 4.388 4.120 0.023 0.000 0.296 151 V C 1.344 177.403 176.094 -0.058 0.000 1.035 151 V CA 0.654 62.887 62.300 -0.112 0.000 1.084 151 V CB 1.436 33.102 31.823 -0.262 0.000 0.953 151 V HN 0.260 nan 8.190 nan 0.000 0.483 152 K N 2.356 122.676 120.400 -0.133 0.000 2.380 152 K HA 0.262 4.596 4.320 0.023 0.000 0.198 152 K C 0.032 176.612 176.600 -0.033 0.000 1.070 152 K CA 0.122 56.414 56.287 0.009 0.000 1.040 152 K CB 0.368 32.856 32.500 -0.020 0.000 0.903 152 K HN 0.581 nan 8.250 nan 0.000 0.549 153 N N 0.680 119.135 118.700 -0.409 0.000 2.342 153 N HA 0.295 5.048 4.740 0.023 0.000 0.293 153 N C -1.017 174.126 175.510 -0.611 0.000 1.026 153 N CA -0.342 52.386 53.050 -0.536 0.000 0.857 153 N CB 1.381 39.041 38.487 -1.378 0.000 1.256 153 N HN -0.133 nan 8.380 nan 0.000 0.484 154 Y N -0.522 119.745 120.300 -0.056 0.000 2.605 154 Y HA 0.564 5.123 4.550 0.015 0.000 0.343 154 Y C -0.128 175.856 175.900 0.140 0.000 1.036 154 Y CA -0.952 57.186 58.100 0.062 0.000 1.065 154 Y CB 1.729 40.203 38.460 0.023 0.000 1.288 154 Y HN 0.078 nan 8.280 nan 0.000 0.481 155 V N 1.217 121.297 119.914 0.277 0.000 2.531 155 V HA 0.901 5.035 4.120 0.023 0.000 0.301 155 V C -0.130 176.042 176.094 0.131 0.000 1.034 155 V CA -0.620 61.780 62.300 0.167 0.000 0.865 155 V CB 1.449 33.339 31.823 0.112 0.000 0.995 155 V HN 0.937 nan 8.190 nan 0.000 0.424 156 G N 4.056 112.907 108.800 0.085 0.000 2.642 156 G HA2 0.782 4.756 3.960 0.023 0.000 0.293 156 G HA3 0.782 4.756 3.960 0.023 0.000 0.293 156 G C -3.246 171.681 174.900 0.045 0.000 1.341 156 G CA -1.630 43.507 45.100 0.062 0.000 0.916 156 G HN 0.489 nan 8.290 nan 0.000 0.474 157 P HA 0.136 nan 4.420 nan 0.000 0.282 157 P C 0.698 178.016 177.300 0.029 0.000 1.274 157 P CA 0.019 63.138 63.100 0.032 0.000 0.770 157 P CB 2.016 33.731 31.700 0.025 0.000 0.867 158 S N 3.062 118.782 115.700 0.034 0.000 2.428 158 S HA -0.097 4.387 4.470 0.023 0.000 0.230 158 S C 1.636 176.256 174.600 0.033 0.000 1.014 158 S CA 1.863 60.087 58.200 0.040 0.000 0.957 158 S CB -0.985 62.233 63.200 0.030 0.000 0.784 158 S HN 0.614 nan 8.310 nan 0.000 0.499 159 T N -0.484 114.084 114.554 0.023 0.000 3.072 159 T HA 0.145 4.508 4.350 0.023 0.000 0.266 159 T C 0.789 175.492 174.700 0.004 0.000 1.127 159 T CA 0.272 62.380 62.100 0.014 0.000 1.107 159 T CB -0.273 68.602 68.868 0.012 0.000 0.910 159 T HN 0.323 nan 8.240 nan 0.000 0.513 160 R N 1.486 121.986 120.500 0.001 0.000 2.547 160 R HA 0.250 4.604 4.340 0.023 0.000 0.280 160 R C -2.140 174.143 176.300 -0.028 0.000 1.630 160 R CA -1.859 54.231 56.100 -0.017 0.000 1.470 160 R CB 1.380 31.662 30.300 -0.031 0.000 1.178 160 R HN 0.166 nan 8.270 nan 0.000 0.591 161 P HA -0.209 nan 4.420 nan 0.000 0.216 161 P C 0.441 177.639 177.300 -0.170 0.000 1.154 161 P CA 1.509 64.614 63.100 0.008 0.000 0.865 161 P CB 0.567 32.330 31.700 0.105 0.000 0.789 162 E N -0.877 119.243 120.200 -0.133 0.000 2.208 162 E HA -0.095 4.269 4.350 0.023 0.000 0.193 162 E C 2.300 178.772 176.600 -0.213 0.000 0.988 162 E CA 0.759 57.045 56.400 -0.190 0.000 0.828 162 E CB -0.433 29.207 29.700 -0.101 0.000 0.763 162 E HN 0.116 nan 8.360 nan 0.000 0.478 163 R N -0.071 120.338 120.500 -0.151 0.000 2.073 163 R HA -0.007 4.347 4.340 0.023 0.000 0.229 163 R C 2.243 178.446 176.300 -0.161 0.000 1.120 163 R CA 0.527 56.552 56.100 -0.124 0.000 0.967 163 R CB -0.816 29.442 30.300 -0.071 0.000 0.862 163 R HN 0.218 nan 8.270 nan 0.000 0.436 164 L N 0.916 122.029 121.223 -0.184 0.000 2.083 164 L HA -0.085 4.269 4.340 0.023 0.000 0.209 164 L C 2.382 179.032 176.870 -0.367 0.000 1.083 164 L CA 1.737 56.470 54.840 -0.178 0.000 0.752 164 L CB -0.712 41.308 42.059 -0.066 0.000 0.899 164 L HN 0.087 nan 8.230 nan 0.000 0.433 165 S N -0.856 114.384 115.700 -0.767 0.000 2.368 165 S HA -0.241 4.243 4.470 0.023 0.000 0.225 165 S C 2.273 176.630 174.600 -0.405 0.000 1.030 165 S CA 1.341 58.923 58.200 -1.029 0.000 0.999 165 S CB -0.326 62.112 63.200 -1.270 0.000 0.844 165 S HN 0.499 nan 8.310 nan 0.000 0.459 166 R N 0.938 121.265 120.500 -0.288 0.000 2.081 166 R HA 0.041 4.395 4.340 0.023 0.000 0.235 166 R C 2.154 178.372 176.300 -0.136 0.000 1.131 166 R CA 1.590 57.590 56.100 -0.166 0.000 0.960 166 R CB -1.234 28.991 30.300 -0.125 0.000 0.856 166 R HN 0.478 nan 8.270 nan 0.000 0.436 167 L N 0.685 121.825 121.223 -0.140 0.000 2.012 167 L HA -0.086 4.268 4.340 0.023 0.000 0.210 167 L C 2.285 179.068 176.870 -0.146 0.000 1.073 167 L CA 2.145 56.910 54.840 -0.124 0.000 0.748 167 L CB -0.791 41.214 42.059 -0.091 0.000 0.891 167 L HN 0.188 nan 8.230 nan 0.000 0.431 168 R N 0.294 120.724 120.500 -0.116 0.000 2.091 168 R HA -0.214 4.139 4.340 0.023 0.000 0.238 168 R C 2.277 178.535 176.300 -0.069 0.000 1.136 168 R CA 2.093 58.152 56.100 -0.067 0.000 0.959 168 R CB -0.792 29.531 30.300 0.038 0.000 0.856 168 R HN 0.666 nan 8.270 nan 0.000 0.437 169 E N -0.193 119.964 120.200 -0.072 0.000 2.077 169 E HA -0.176 4.188 4.350 0.023 0.000 0.193 169 E C 1.912 178.471 176.600 -0.068 0.000 0.989 169 E CA 1.658 58.026 56.400 -0.054 0.000 0.800 169 E CB -0.128 29.539 29.700 -0.054 0.000 0.746 169 E HN 0.487 nan 8.360 nan 0.000 0.452 170 I N 1.484 121.997 120.570 -0.095 0.000 2.252 170 I HA -0.242 3.942 4.170 0.023 0.000 0.245 170 I C 2.571 178.605 176.117 -0.138 0.000 1.102 170 I CA 1.022 62.261 61.300 -0.101 0.000 1.385 170 I CB -0.313 37.625 38.000 -0.104 0.000 1.064 170 I HN 0.298 nan 8.210 nan 0.000 0.414 171 I N -1.115 119.318 120.570 -0.227 0.000 3.059 171 I HA 0.314 4.497 4.170 0.023 0.000 0.270 171 I C 1.048 177.082 176.117 -0.138 0.000 1.238 171 I CA 0.427 61.544 61.300 -0.304 0.000 1.478 171 I CB -0.775 36.814 38.000 -0.684 0.000 1.097 171 I HN 0.243 nan 8.210 nan 0.000 0.455 172 G N 1.569 110.318 108.800 -0.085 0.000 2.746 172 G HA2 -0.197 3.777 3.960 0.023 0.000 0.685 172 G HA3 -0.197 3.777 3.960 0.023 0.000 0.685 172 G C 0.030 174.927 174.900 -0.005 0.000 1.350 172 G CA -0.059 45.023 45.100 -0.029 0.000 0.837 172 G HN 0.253 nan 8.290 nan 0.000 0.564 173 Q N -0.231 119.579 119.800 0.016 0.000 2.224 173 Q HA -0.039 4.315 4.340 0.023 0.000 0.203 173 Q C 1.934 177.965 176.000 0.051 0.000 0.970 173 Q CA 1.806 57.630 55.803 0.035 0.000 0.865 173 Q CB -0.051 28.707 28.738 0.033 0.000 0.922 173 Q HN 0.722 nan 8.270 nan 0.000 0.445 174 D N 0.471 120.899 120.400 0.047 0.000 2.317 174 D HA -0.001 4.653 4.640 0.023 0.000 0.211 174 D C 0.249 176.605 176.300 0.094 0.000 0.966 174 D CA 0.259 54.295 54.000 0.060 0.000 0.876 174 D CB 0.289 41.115 40.800 0.043 0.000 0.927 174 D HN 0.003 nan 8.370 nan 0.000 0.519 175 S N 0.386 116.147 115.700 0.102 0.000 2.592 175 S HA 0.187 4.671 4.470 0.023 0.000 0.271 175 S C -0.183 174.559 174.600 0.237 0.000 1.326 175 S CA -0.576 57.728 58.200 0.173 0.000 1.024 175 S CB 0.896 64.186 63.200 0.149 0.000 0.921 175 S HN 0.054 nan 8.310 nan 0.000 0.527 176 F N 2.896 122.901 119.950 0.092 0.000 2.410 176 F HA 0.613 5.172 4.527 0.055 0.000 0.349 176 F C -0.724 175.170 175.800 0.157 0.000 1.117 176 F CA -1.263 56.786 58.000 0.082 0.000 1.104 176 F CB 0.657 39.663 39.000 0.010 0.000 1.122 176 F HN 0.327 nan 8.300 nan 0.000 0.483 177 L N 8.853 129.885 121.223 -0.318 0.000 2.376 177 L HA 0.615 4.969 4.340 0.023 0.000 0.275 177 L C -1.081 175.571 176.870 -0.363 0.000 0.987 177 L CA -0.669 54.054 54.840 -0.195 0.000 0.828 177 L CB 1.340 43.375 42.059 -0.040 0.000 1.249 177 L HN 0.581 nan 8.230 nan 0.000 0.409 178 I N 0.983 121.436 120.570 -0.197 0.000 2.693 178 I HA 0.845 5.029 4.170 0.023 0.000 0.303 178 I C -0.639 175.455 176.117 -0.038 0.000 1.025 178 I CA -0.551 60.656 61.300 -0.155 0.000 1.086 178 I CB 2.183 40.114 38.000 -0.115 0.000 1.268 178 I HN 0.626 nan 8.210 nan 0.000 0.440 179 S N 5.312 120.994 115.700 -0.030 0.000 2.677 179 S HA 0.654 5.137 4.470 0.023 0.000 0.283 179 S C -2.878 171.722 174.600 0.000 0.000 1.159 179 S CA -1.039 57.162 58.200 0.001 0.000 1.001 179 S CB 1.895 65.106 63.200 0.019 0.000 1.032 179 S HN 0.668 nan 8.310 nan 0.000 0.487 180 P HA 0.613 nan 4.420 nan 0.000 0.285 180 P C 0.492 177.801 177.300 0.016 0.000 1.285 180 P CA 0.040 63.143 63.100 0.005 0.000 0.854 180 P CB 1.324 33.026 31.700 0.003 0.000 1.180 181 G N -1.141 107.666 108.800 0.012 0.000 2.168 181 G HA2 -0.141 3.832 3.960 0.023 0.000 0.197 181 G HA3 -0.141 3.832 3.960 0.023 0.000 0.197 181 G C -0.295 174.608 174.900 0.004 0.000 0.997 181 G CA -0.237 44.872 45.100 0.015 0.000 0.658 181 G HN 0.479 nan 8.290 nan 0.000 0.513 182 V N 0.928 120.840 119.914 -0.003 0.000 2.498 182 V HA 0.658 4.792 4.120 0.023 0.000 0.279 182 V C 1.542 177.620 176.094 -0.026 0.000 1.048 182 V CA 1.291 63.585 62.300 -0.011 0.000 0.967 182 V CB 0.533 32.349 31.823 -0.011 0.000 0.988 182 V HN 1.960 nan 8.190 nan 0.000 0.473 183 G N 4.884 113.667 108.800 -0.028 0.000 3.226 183 G HA2 -0.195 3.779 3.960 0.023 0.000 0.270 183 G HA3 -0.195 3.779 3.960 0.023 0.000 0.270 183 G C 1.150 176.025 174.900 -0.043 0.000 1.592 183 G CA 0.321 45.396 45.100 -0.042 0.000 1.055 183 G HN 1.330 nan 8.290 nan 0.000 0.582 184 A N -0.092 122.693 122.820 -0.058 0.000 1.917 184 A HA -0.071 4.263 4.320 0.023 0.000 0.219 184 A C 2.208 179.775 177.584 -0.029 0.000 1.182 184 A CA 2.657 54.661 52.037 -0.054 0.000 0.633 184 A CB -0.595 18.359 19.000 -0.076 0.000 0.819 184 A HN 0.786 nan 8.150 nan 0.000 0.448 185 Q N -2.093 117.697 119.800 -0.018 0.000 2.444 185 Q HA 0.275 4.629 4.340 0.023 0.000 0.206 185 Q C 1.195 177.194 176.000 -0.000 0.000 0.948 185 Q CA 0.420 56.222 55.803 -0.001 0.000 0.946 185 Q CB 0.182 28.928 28.738 0.014 0.000 1.027 185 Q HN 0.926 nan 8.270 nan 0.000 0.513 186 G N 0.131 108.927 108.800 -0.008 0.000 2.195 186 G HA2 -0.214 3.760 3.960 0.023 0.000 0.224 186 G HA3 -0.214 3.760 3.960 0.023 0.000 0.224 186 G C 0.388 175.287 174.900 -0.002 0.000 0.990 186 G CA -0.445 44.652 45.100 -0.006 0.000 0.639 186 G HN 0.513 nan 8.290 nan 0.000 0.514 187 G N 0.059 108.859 108.800 0.001 0.000 2.491 187 G HA2 0.450 4.424 3.960 0.023 0.000 0.242 187 G HA3 0.450 4.424 3.960 0.023 0.000 0.242 187 G C -0.448 174.453 174.900 0.001 0.000 1.266 187 G CA 0.651 45.755 45.100 0.007 0.000 0.844 187 G HN 0.431 nan 8.290 nan 0.000 0.571 188 D N 1.685 122.089 120.400 0.007 0.000 2.198 188 D HA 0.393 5.047 4.640 0.023 0.000 0.245 188 D C -1.341 174.957 176.300 -0.003 0.000 1.079 188 D CA -1.765 52.234 54.000 -0.001 0.000 0.854 188 D CB 2.144 42.944 40.800 0.001 0.000 1.148 188 D HN 0.026 nan 8.370 nan 0.000 0.456 189 P HA -0.075 nan 4.420 nan 0.000 0.213 189 P C 1.310 178.596 177.300 -0.022 0.000 1.170 189 P CA 1.384 64.474 63.100 -0.016 0.000 0.902 189 P CB 0.084 31.771 31.700 -0.023 0.000 0.789 190 G N -0.082 108.701 108.800 -0.028 0.000 2.446 190 G HA2 -0.249 3.725 3.960 0.023 0.000 0.217 190 G HA3 -0.249 3.725 3.960 0.023 0.000 0.217 190 G C 1.533 176.395 174.900 -0.062 0.000 1.168 190 G CA 0.692 45.767 45.100 -0.043 0.000 0.771 190 G HN 0.196 nan 8.290 nan 0.000 0.551 191 E N 0.426 120.603 120.200 -0.039 0.000 2.085 191 E HA -0.105 4.259 4.350 0.023 0.000 0.194 191 E C 2.797 179.380 176.600 -0.028 0.000 0.994 191 E CA 1.494 57.873 56.400 -0.034 0.000 0.801 191 E CB -0.807 28.906 29.700 0.022 0.000 0.743 191 E HN 0.353 nan 8.360 nan 0.000 0.453 192 T N 1.784 116.347 114.554 0.016 0.000 2.788 192 T HA -0.077 4.287 4.350 0.023 0.000 0.268 192 T C 1.921 176.625 174.700 0.006 0.000 1.044 192 T CA 0.681 62.818 62.100 0.061 0.000 1.139 192 T CB -0.148 68.745 68.868 0.043 0.000 0.867 192 T HN 0.107 nan 8.240 nan 0.000 0.454 193 L N 0.598 121.788 121.223 -0.056 0.000 2.622 193 L HA 0.105 4.459 4.340 0.023 0.000 0.233 193 L C 2.482 179.242 176.870 -0.183 0.000 1.156 193 L CA 0.420 55.212 54.840 -0.079 0.000 0.866 193 L CB -0.338 41.689 42.059 -0.053 0.000 0.980 193 L HN 0.166 nan 8.230 nan 0.000 0.448 194 R N -0.708 119.565 120.500 -0.379 0.000 2.148 194 R HA -0.035 4.319 4.340 0.023 0.000 0.223 194 R C 1.409 177.220 176.300 -0.815 0.000 1.088 194 R CA 1.275 56.956 56.100 -0.697 0.000 0.985 194 R CB 0.064 29.681 30.300 -1.139 0.000 0.880 194 R HN 0.330 nan 8.270 nan 0.000 0.451 195 F N -0.759 119.183 119.950 -0.013 0.000 2.577 195 F HA 0.361 4.878 4.527 -0.017 0.000 0.276 195 F C 1.002 176.785 175.800 -0.028 0.000 1.032 195 F CA -0.625 57.364 58.000 -0.019 0.000 1.297 195 F CB 0.023 39.009 39.000 -0.023 0.000 1.061 195 F HN -0.157 nan 8.300 nan 0.000 0.680 196 A N 0.689 123.580 122.820 0.117 0.000 2.302 196 A HA 0.252 4.586 4.320 0.023 0.000 0.285 196 A C 0.597 178.171 177.584 -0.017 0.000 1.105 196 A CA -0.327 51.725 52.037 0.025 0.000 0.816 196 A CB 0.192 19.198 19.000 0.010 0.000 1.067 196 A HN 0.257 nan 8.150 nan 0.000 0.489 197 D N 0.190 120.545 120.400 -0.076 0.000 2.249 197 D HA 0.265 4.919 4.640 0.023 0.000 0.205 197 D C 0.590 176.900 176.300 0.016 0.000 0.962 197 D CA 1.647 55.645 54.000 -0.004 0.000 0.860 197 D CB 0.319 41.159 40.800 0.067 0.000 0.955 197 D HN 0.669 nan 8.370 nan 0.000 0.505 198 A N 0.635 123.409 122.820 -0.076 0.000 2.594 198 A HA 0.601 4.935 4.320 0.023 0.000 0.295 198 A C -0.926 176.640 177.584 -0.030 0.000 1.071 198 A CA -0.820 51.214 52.037 -0.005 0.000 0.685 198 A CB 1.266 20.311 19.000 0.075 0.000 1.285 198 A HN 0.102 nan 8.150 nan 0.000 0.405 199 I N -0.766 119.803 120.570 -0.002 0.000 2.562 199 I HA 0.729 4.913 4.170 0.023 0.000 0.301 199 I C -0.826 175.288 176.117 -0.005 0.000 1.003 199 I CA -0.850 60.446 61.300 -0.007 0.000 1.127 199 I CB 1.594 39.592 38.000 -0.004 0.000 1.304 199 I HN 0.472 nan 8.210 nan 0.000 0.446 200 I N 5.553 126.116 120.570 -0.012 0.000 2.336 200 I HA 0.445 4.628 4.170 0.023 0.000 0.292 200 I C -0.658 175.455 176.117 -0.006 0.000 0.991 200 I CA -0.793 60.499 61.300 -0.013 0.000 1.227 200 I CB 1.798 39.782 38.000 -0.027 0.000 1.366 200 I HN 0.354 nan 8.210 nan 0.000 0.466 201 V N 5.650 125.564 119.914 0.001 0.000 2.577 201 V HA 0.549 4.683 4.120 0.023 0.000 0.303 201 V C 0.469 176.574 176.094 0.017 0.000 1.042 201 V CA -0.328 61.967 62.300 -0.007 0.000 0.872 201 V CB 1.372 33.183 31.823 -0.021 0.000 0.998 201 V HN 0.963 nan 8.190 nan 0.000 0.423 202 G N 3.125 111.921 108.800 -0.006 0.000 2.583 202 G HA2 0.132 4.105 3.960 0.023 0.000 0.214 202 G HA3 0.132 4.105 3.960 0.023 0.000 0.214 202 G C 1.066 175.716 174.900 -0.416 0.000 2.072 202 G CA -0.147 44.980 45.100 0.045 0.000 0.745 202 G HN 0.540 nan 8.290 nan 0.000 0.762 203 R N 0.593 120.651 120.500 -0.737 0.000 2.119 203 R HA -0.088 4.266 4.340 0.023 0.000 0.246 203 R C 2.820 178.821 176.300 -0.499 0.000 1.146 203 R CA 1.670 57.189 56.100 -0.968 0.000 0.962 203 R CB -0.455 29.535 30.300 -0.516 0.000 0.863 203 R HN 0.297 nan 8.270 nan 0.000 0.442 204 S N 0.252 115.785 115.700 -0.278 0.000 2.440 204 S HA -0.107 4.376 4.470 0.023 0.000 0.240 204 S C 1.756 176.270 174.600 -0.144 0.000 1.014 204 S CA 1.058 59.157 58.200 -0.167 0.000 0.980 204 S CB -0.078 63.055 63.200 -0.111 0.000 0.775 204 S HN 0.261 nan 8.310 nan 0.000 0.499 205 I N -0.421 120.057 120.570 -0.154 0.000 2.900 205 I HA 0.001 4.185 4.170 0.023 0.000 0.251 205 I C 2.065 178.175 176.117 -0.011 0.000 1.102 205 I CA 0.436 61.696 61.300 -0.066 0.000 1.457 205 I CB -0.378 37.615 38.000 -0.012 0.000 1.285 205 I HN 0.351 nan 8.210 nan 0.000 0.459 206 Y N 1.030 121.327 120.300 -0.005 0.000 2.574 206 Y HA 0.103 4.667 4.550 0.023 0.000 0.294 206 Y C 1.650 177.555 175.900 0.007 0.000 1.142 206 Y CA 0.870 58.974 58.100 0.006 0.000 1.314 206 Y CB -0.807 37.661 38.460 0.015 0.000 0.991 206 Y HN 0.067 nan 8.280 nan 0.000 0.555 207 L N 0.422 121.601 121.223 -0.074 0.000 2.693 207 L HA 0.474 4.828 4.340 0.023 0.000 0.235 207 L C 1.270 178.128 176.870 -0.020 0.000 1.127 207 L CA -0.179 54.654 54.840 -0.012 0.000 0.914 207 L CB -0.224 41.767 42.059 -0.113 0.000 1.193 207 L HN 0.259 nan 8.230 nan 0.000 0.502 208 A N 0.093 122.893 122.820 -0.033 0.000 2.425 208 A HA 0.025 4.359 4.320 0.023 0.000 0.242 208 A C 0.839 178.423 177.584 0.001 0.000 1.077 208 A CA -0.198 51.823 52.037 -0.025 0.000 0.781 208 A CB 0.245 19.223 19.000 -0.036 0.000 1.020 208 A HN 0.190 nan 8.150 nan 0.000 0.494 209 D N 0.183 120.582 120.400 -0.002 0.000 2.178 209 D HA -0.094 4.560 4.640 0.023 0.000 0.201 209 D C 0.119 176.426 176.300 0.012 0.000 0.980 209 D CA 1.408 55.412 54.000 0.007 0.000 0.842 209 D CB 0.150 40.951 40.800 0.003 0.000 0.948 209 D HN 0.512 nan 8.370 nan 0.000 0.472 210 N N -0.274 118.429 118.700 0.005 0.000 2.716 210 N HA 0.132 4.886 4.740 0.023 0.000 0.253 210 N C -2.237 173.275 175.510 0.004 0.000 1.170 210 N CA -1.711 51.345 53.050 0.010 0.000 0.807 210 N CB 1.869 40.360 38.487 0.006 0.000 1.183 210 N HN -0.277 nan 8.380 nan 0.000 0.524 211 P HA -0.126 nan 4.420 nan 0.000 0.216 211 P C 1.058 178.356 177.300 -0.003 0.000 1.153 211 P CA 1.467 64.576 63.100 0.016 0.000 0.858 211 P CB 0.395 32.124 31.700 0.049 0.000 0.789 212 A N -0.158 122.684 122.820 0.036 0.000 1.877 212 A HA -0.137 4.197 4.320 0.023 0.000 0.216 212 A C 2.335 179.870 177.584 -0.082 0.000 1.186 212 A CA 2.200 54.279 52.037 0.070 0.000 0.620 212 A CB -1.625 17.484 19.000 0.183 0.000 0.822 212 A HN 0.201 nan 8.150 nan 0.000 0.443 213 A N -0.243 122.551 122.820 -0.042 0.000 1.933 213 A HA 0.175 4.509 4.320 0.023 0.000 0.218 213 A C 2.491 180.004 177.584 -0.117 0.000 1.175 213 A CA 2.054 54.050 52.037 -0.068 0.000 0.628 213 A CB -0.962 18.021 19.000 -0.029 0.000 0.814 213 A HN 1.034 nan 8.150 nan 0.000 0.444 214 A N -0.071 122.688 122.820 -0.103 0.000 1.877 214 A HA 0.161 4.495 4.320 0.023 0.000 0.216 214 A C 2.524 180.010 177.584 -0.164 0.000 1.186 214 A CA 2.130 54.102 52.037 -0.107 0.000 0.620 214 A CB -1.061 17.892 19.000 -0.079 0.000 0.822 214 A HN 1.042 nan 8.150 nan 0.000 0.443 215 A N -0.182 122.498 122.820 -0.233 0.000 1.902 215 A HA 0.170 4.504 4.320 0.023 0.000 0.217 215 A C 2.505 179.796 177.584 -0.489 0.000 1.181 215 A CA 2.101 53.937 52.037 -0.335 0.000 0.623 215 A CB -1.033 17.736 19.000 -0.386 0.000 0.818 215 A HN 1.083 nan 8.150 nan 0.000 0.443 216 A N -0.518 121.909 122.820 -0.654 0.000 1.933 216 A HA 0.124 4.458 4.320 0.023 0.000 0.218 216 A C 2.368 179.822 177.584 -0.216 0.000 1.175 216 A CA 1.893 53.630 52.037 -0.499 0.000 0.628 216 A CB -1.286 17.515 19.000 -0.333 0.000 0.814 216 A HN 0.713 nan 8.150 nan 0.000 0.444 217 G N -0.024 108.674 108.800 -0.171 0.000 2.402 217 G HA2 -0.152 3.822 3.960 0.023 0.000 0.216 217 G HA3 -0.152 3.822 3.960 0.023 0.000 0.216 217 G C 1.516 176.363 174.900 -0.088 0.000 1.162 217 G CA 1.061 46.100 45.100 -0.101 0.000 0.777 217 G HN 0.478 nan 8.290 nan 0.000 0.539 218 I N 0.529 121.035 120.570 -0.105 0.000 2.179 218 I HA -0.128 4.056 4.170 0.023 0.000 0.242 218 I C 2.643 178.722 176.117 -0.063 0.000 1.088 218 I CA 0.846 62.100 61.300 -0.077 0.000 1.357 218 I CB -0.194 37.758 38.000 -0.079 0.000 1.051 218 I HN 0.137 nan 8.210 nan 0.000 0.409 219 I N 0.584 121.106 120.570 -0.080 0.000 2.286 219 I HA -0.282 3.902 4.170 0.023 0.000 0.248 219 I C 2.599 178.701 176.117 -0.024 0.000 1.115 219 I CA 1.307 62.583 61.300 -0.039 0.000 1.392 219 I CB -0.346 37.637 38.000 -0.028 0.000 1.065 219 I HN 0.248 nan 8.210 nan 0.000 0.418 220 E N 1.436 121.614 120.200 -0.036 0.000 2.110 220 E HA -0.225 4.139 4.350 0.023 0.000 0.193 220 E C 2.165 178.754 176.600 -0.019 0.000 0.988 220 E CA 1.941 58.328 56.400 -0.021 0.000 0.804 220 E CB -0.215 29.469 29.700 -0.026 0.000 0.745 220 E HN 0.482 nan 8.360 nan 0.000 0.458 221 S N 0.014 115.698 115.700 -0.027 0.000 2.515 221 S HA -0.096 4.388 4.470 0.023 0.000 0.231 221 S C 1.679 176.266 174.600 -0.021 0.000 0.987 221 S CA 0.812 58.997 58.200 -0.024 0.000 0.936 221 S CB -0.658 62.525 63.200 -0.029 0.000 0.766 221 S HN 0.537 nan 8.310 nan 0.000 0.528 222 I N -1.203 119.356 120.570 -0.019 0.000 3.947 222 I HA 0.404 4.588 4.170 0.023 0.000 0.327 222 I C 0.195 176.308 176.117 -0.007 0.000 1.519 222 I CA -1.097 60.194 61.300 -0.016 0.000 1.122 222 I CB -0.009 37.982 38.000 -0.015 0.000 1.146 222 I HN 0.078 nan 8.210 nan 0.000 0.442 223 K N 0.000 120.398 120.400 -0.004 0.000 2.780 223 K HA 0.000 4.334 4.320 0.023 0.000 0.191 223 K CA 0.000 56.289 56.287 0.004 0.000 0.838 223 K CB 0.000 32.504 32.500 0.007 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543