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 3gox_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKNDDFVIA KNQLGNIVPN SVGVIRAVNG KSAMVLFIGL NELKRVDFSE DATA SEQUENCE LEAIDIYRTG KGYDKKICNI CHILKNTDGF EINQTDAKGR KTTRPSCREC DATA SEQUENCE RKNIDGVKLS STEKKKMDEI APPKGSVFTC PICEKRSIVG VTANLVHDHN DATA SEQUENCE HDTGWGREWI CDSCNTGLGR FKDNPKFLEK VIEYLKKYE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.186 176.300 -0.190 0.000 1.140 1 M CA 0.000 55.187 55.300 -0.188 0.000 0.988 1 M CB 0.000 32.502 32.600 -0.164 0.000 1.302 2 L N 2.376 123.421 121.223 -0.297 0.000 2.490 2 L HA 0.302 4.642 4.340 0.000 0.000 0.274 2 L C -0.087 176.713 176.870 -0.116 0.000 1.201 2 L CA 0.287 55.006 54.840 -0.202 0.000 0.869 2 L CB 0.259 42.182 42.059 -0.227 0.000 1.123 2 L HN 0.617 nan 8.230 nan 0.000 0.484 3 K N 2.232 122.587 120.400 -0.075 0.000 2.328 3 K HA 0.348 4.668 4.320 0.000 0.000 0.246 3 K C -0.713 175.851 176.600 -0.061 0.000 0.955 3 K CA -1.141 55.116 56.287 -0.051 0.000 0.817 3 K CB 1.390 33.865 32.500 -0.043 0.000 1.208 3 K HN 0.402 nan 8.250 nan 0.000 0.432 4 N N 2.594 121.263 118.700 -0.052 0.000 2.293 4 N HA -0.089 4.651 4.740 0.000 0.000 0.253 4 N C -0.383 175.064 175.510 -0.104 0.000 1.248 4 N CA 1.223 54.227 53.050 -0.077 0.000 0.845 4 N CB 0.167 38.621 38.487 -0.055 0.000 1.073 4 N HN 0.664 nan 8.380 nan 0.000 0.464 5 D N -1.081 119.215 120.400 -0.174 0.000 2.553 5 D HA -0.150 4.490 4.640 0.000 0.000 0.178 5 D C -0.696 175.409 176.300 -0.325 0.000 0.951 5 D CA 0.901 54.762 54.000 -0.232 0.000 1.015 5 D CB -0.978 39.757 40.800 -0.107 0.000 1.069 5 D HN 0.518 nan 8.370 nan 0.000 0.463 6 D N -0.400 119.856 120.400 -0.239 0.000 2.368 6 D HA 0.326 4.966 4.640 0.000 0.000 0.240 6 D C 0.401 176.473 176.300 -0.381 0.000 1.169 6 D CA 0.411 54.303 54.000 -0.180 0.000 0.906 6 D CB 0.215 40.962 40.800 -0.088 0.000 1.187 6 D HN -0.013 nan 8.370 nan 0.000 0.435 7 F N -0.024 119.881 119.950 -0.074 0.000 2.458 7 F HA 0.455 4.982 4.527 0.000 0.000 0.330 7 F C 0.491 176.256 175.800 -0.058 0.000 1.082 7 F CA -0.762 57.189 58.000 -0.080 0.000 0.995 7 F CB 1.491 40.432 39.000 -0.098 0.000 1.170 7 F HN 0.018 nan 8.300 nan 0.000 0.478 8 V N 1.031 121.019 119.914 0.123 0.000 3.130 8 V HA 0.723 4.843 4.120 0.000 0.000 0.310 8 V C -0.700 175.481 176.094 0.144 0.000 1.158 8 V CA -1.251 61.105 62.300 0.093 0.000 1.029 8 V CB 1.932 33.783 31.823 0.046 0.000 1.057 8 V HN 0.708 nan 8.190 nan 0.000 0.436 9 I N 0.121 120.779 120.570 0.146 0.000 2.562 9 I HA 0.938 5.108 4.170 0.000 0.000 0.301 9 I C 0.480 176.729 176.117 0.219 0.000 1.003 9 I CA -0.990 60.425 61.300 0.191 0.000 1.127 9 I CB 1.858 39.933 38.000 0.124 0.000 1.304 9 I HN 0.968 nan 8.210 nan 0.000 0.446 10 A N 4.838 127.819 122.820 0.269 0.000 2.522 10 A HA 0.174 4.494 4.320 0.000 0.000 0.256 10 A C 1.001 178.635 177.584 0.082 0.000 1.086 10 A CA -0.141 51.993 52.037 0.160 0.000 0.763 10 A CB 0.041 19.027 19.000 -0.023 0.000 1.024 10 A HN 0.936 nan 8.150 nan 0.000 0.502 11 K N 1.540 121.986 120.400 0.076 0.000 2.155 11 K HA -0.041 4.279 4.320 0.000 0.000 0.203 11 K C 0.290 176.906 176.600 0.026 0.000 1.052 11 K CA 0.990 57.307 56.287 0.050 0.000 0.948 11 K CB -0.000 32.531 32.500 0.053 0.000 0.728 11 K HN 0.779 nan 8.250 nan 0.000 0.448 12 N N 0.123 118.831 118.700 0.014 0.000 2.697 12 N HA 0.049 4.789 4.740 0.000 0.000 0.272 12 N C -1.212 174.279 175.510 -0.033 0.000 1.381 12 N CA -0.663 52.383 53.050 -0.005 0.000 0.797 12 N CB 1.381 39.868 38.487 0.001 0.000 1.523 12 N HN -0.149 nan 8.380 nan 0.000 0.518 13 Q N 0.923 120.700 119.800 -0.039 0.000 2.274 13 Q HA 0.210 4.550 4.340 0.000 0.000 0.280 13 Q C -1.101 174.860 176.000 -0.066 0.000 1.047 13 Q CA 0.687 56.453 55.803 -0.062 0.000 0.907 13 Q CB 0.088 28.798 28.738 -0.047 0.000 1.171 13 Q HN 0.416 nan 8.270 nan 0.000 0.381 14 L N 5.494 126.652 121.223 -0.107 0.000 2.384 14 L HA 0.482 4.822 4.340 0.000 0.000 0.261 14 L C 0.984 177.796 176.870 -0.097 0.000 1.024 14 L CA -0.248 54.535 54.840 -0.095 0.000 0.899 14 L CB 0.495 42.483 42.059 -0.118 0.000 1.243 14 L HN 1.018 nan 8.230 nan 0.000 0.449 15 G N 2.645 111.409 108.800 -0.060 0.000 2.646 15 G HA2 -0.403 3.558 3.960 0.000 0.000 0.324 15 G HA3 -0.403 3.558 3.960 0.000 0.000 0.324 15 G C 0.852 175.714 174.900 -0.063 0.000 1.195 15 G CA 0.691 45.761 45.100 -0.049 0.000 0.976 15 G HN 0.602 nan 8.290 nan 0.000 0.546 16 N N 1.082 119.742 118.700 -0.067 0.000 2.494 16 N HA 0.076 4.816 4.740 0.000 0.000 0.182 16 N C 0.801 176.248 175.510 -0.106 0.000 1.076 16 N CA 0.691 53.700 53.050 -0.067 0.000 0.908 16 N CB 0.117 38.577 38.487 -0.045 0.000 0.967 16 N HN 0.435 nan 8.380 nan 0.000 0.449 17 I N 2.668 123.133 120.570 -0.175 0.000 2.312 17 I HA 0.109 4.279 4.170 0.000 0.000 0.291 17 I C 0.748 176.729 176.117 -0.226 0.000 1.031 17 I CA -0.968 60.158 61.300 -0.289 0.000 1.293 17 I CB 0.445 38.068 38.000 -0.627 0.000 1.403 17 I HN -0.245 nan 8.210 nan 0.000 0.484 18 V N 6.420 126.240 119.914 -0.158 0.000 3.003 18 V HA 0.440 4.560 4.120 0.000 0.000 0.305 18 V C -2.316 173.719 176.094 -0.098 0.000 1.078 18 V CA -1.665 60.574 62.300 -0.102 0.000 1.083 18 V CB 0.075 31.860 31.823 -0.063 0.000 1.039 18 V HN 0.496 nan 8.190 nan 0.000 0.481 19 P HA 0.205 nan 4.420 nan 0.000 0.268 19 P C 0.043 177.340 177.300 -0.004 0.000 1.208 19 P CA 0.447 63.530 63.100 -0.028 0.000 0.777 19 P CB 0.062 31.754 31.700 -0.013 0.000 0.875 20 N N -2.059 116.658 118.700 0.027 0.000 2.909 20 N HA -0.138 4.602 4.740 0.000 0.000 0.242 20 N C -0.663 174.895 175.510 0.080 0.000 0.975 20 N CA 0.952 54.034 53.050 0.053 0.000 0.921 20 N CB -2.036 36.474 38.487 0.038 0.000 1.112 20 N HN 0.314 nan 8.380 nan 0.000 0.581 21 S N 0.766 116.509 115.700 0.071 0.000 2.537 21 S HA 0.261 4.731 4.470 0.000 0.000 0.286 21 S C 0.811 175.593 174.600 0.303 0.000 1.299 21 S CA -0.368 57.914 58.200 0.137 0.000 1.067 21 S CB 1.515 64.716 63.200 0.002 0.000 0.864 21 S HN 0.129 nan 8.310 nan 0.000 0.494 22 V N 3.289 123.383 119.914 0.301 0.000 2.546 22 V HA 0.673 4.793 4.120 0.000 0.000 0.284 22 V C 0.880 177.160 176.094 0.310 0.000 1.050 22 V CA -0.192 62.284 62.300 0.294 0.000 0.981 22 V CB 1.136 33.097 31.823 0.231 0.000 0.990 22 V HN 0.973 nan 8.190 nan 0.000 0.474 23 G N 2.432 111.310 108.800 0.131 0.000 2.619 23 G HA2 0.604 4.564 3.960 0.000 0.000 0.296 23 G HA3 0.604 4.564 3.960 0.000 0.000 0.296 23 G C -1.621 173.159 174.900 -0.200 0.000 1.334 23 G CA -0.598 44.361 45.100 -0.236 0.000 0.934 23 G HN 0.640 nan 8.290 nan 0.000 0.476 24 V N 2.082 121.783 119.914 -0.354 0.000 2.513 24 V HA 0.515 4.635 4.120 0.000 0.000 0.299 24 V C -0.286 175.564 176.094 -0.407 0.000 1.035 24 V CA -1.094 60.865 62.300 -0.568 0.000 0.889 24 V CB 1.328 32.750 31.823 -0.668 0.000 0.988 24 V HN 0.561 nan 8.190 nan 0.000 0.440 25 I N 7.895 128.246 120.570 -0.365 0.000 2.452 25 I HA 0.378 4.548 4.170 0.000 0.000 0.287 25 I C 1.043 177.046 176.117 -0.189 0.000 1.079 25 I CA 0.248 61.415 61.300 -0.222 0.000 1.387 25 I CB 0.971 38.882 38.000 -0.149 0.000 1.404 25 I HN 0.693 nan 8.210 nan 0.000 0.522 26 R N 4.131 124.546 120.500 -0.142 0.000 2.344 26 R HA 0.488 4.828 4.340 0.000 0.000 0.209 26 R C 0.053 176.313 176.300 -0.067 0.000 0.886 26 R CA 0.080 56.115 56.100 -0.107 0.000 1.040 26 R CB 0.573 30.812 30.300 -0.102 0.000 1.114 26 R HN 0.691 nan 8.270 nan 0.000 0.547 27 A N 0.015 122.804 122.820 -0.051 0.000 2.605 27 A HA 0.630 4.950 4.320 0.000 0.000 0.294 27 A C -1.404 176.182 177.584 0.003 0.000 1.062 27 A CA -0.521 51.501 52.037 -0.025 0.000 0.682 27 A CB 1.716 20.700 19.000 -0.027 0.000 1.278 27 A HN -0.118 nan 8.150 nan 0.000 0.410 28 V N 2.730 122.661 119.914 0.029 0.000 2.656 28 V HA 0.584 4.704 4.120 0.000 0.000 0.307 28 V C -0.344 175.787 176.094 0.062 0.000 1.051 28 V CA -0.623 61.733 62.300 0.093 0.000 0.893 28 V CB 1.763 33.667 31.823 0.134 0.000 0.999 28 V HN 1.156 nan 8.190 nan 0.000 0.426 29 N N 2.947 121.670 118.700 0.039 0.000 3.100 29 N HA 0.441 5.181 4.740 0.000 0.000 0.344 29 N C 1.137 176.692 175.510 0.074 0.000 1.413 29 N CA -0.010 53.051 53.050 0.018 0.000 0.752 29 N CB 0.999 39.461 38.487 -0.042 0.000 1.519 29 N HN 0.511 nan 8.380 nan 0.000 0.620 30 G N -1.233 107.594 108.800 0.045 0.000 2.509 30 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 30 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 30 G C 0.828 175.820 174.900 0.153 0.000 1.124 30 G CA 1.249 46.419 45.100 0.117 0.000 0.776 30 G HN 0.815 nan 8.290 nan 0.000 0.547 31 K N -1.036 119.268 120.400 -0.161 0.000 2.554 31 K HA 0.305 4.625 4.320 0.000 0.000 0.211 31 K C 0.254 176.154 176.600 -1.167 0.000 1.226 31 K CA 0.217 56.277 56.287 -0.378 0.000 1.025 31 K CB 0.780 33.188 32.500 -0.154 0.000 1.021 31 K HN 0.235 nan 8.250 nan 0.000 0.600 32 S N -0.253 114.646 115.700 -1.336 0.000 2.596 32 S HA 0.837 5.307 4.470 0.000 0.000 0.270 32 S C -1.261 172.936 174.600 -0.671 0.000 1.155 32 S CA -0.697 56.879 58.200 -1.040 0.000 0.827 32 S CB 1.856 64.796 63.200 -0.433 0.000 1.130 32 S HN 0.285 nan 8.310 nan 0.000 0.467 33 A N 1.650 124.303 122.820 -0.278 0.000 2.413 33 A HA 0.794 5.114 4.320 0.000 0.000 0.307 33 A C -0.574 176.975 177.584 -0.058 0.000 1.087 33 A CA -0.908 51.109 52.037 -0.034 0.000 0.750 33 A CB 1.177 20.250 19.000 0.122 0.000 1.296 33 A HN 0.760 nan 8.150 nan 0.000 0.423 34 M N 2.322 121.891 119.600 -0.051 0.000 2.105 34 M HA 0.340 4.820 4.480 0.000 0.000 0.350 34 M C -0.794 175.444 176.300 -0.104 0.000 1.308 34 M CA -0.174 55.090 55.300 -0.061 0.000 1.108 34 M CB 0.431 33.000 32.600 -0.051 0.000 1.622 34 M HN 0.333 nan 8.290 nan 0.000 0.468 35 V N 5.348 125.173 119.914 -0.147 0.000 2.448 35 V HA 0.366 4.486 4.120 0.000 0.000 0.295 35 V C -0.447 175.431 176.094 -0.361 0.000 1.025 35 V CA -0.970 61.131 62.300 -0.330 0.000 0.859 35 V CB 2.087 33.588 31.823 -0.538 0.000 0.988 35 V HN 0.692 nan 8.190 nan 0.000 0.431 36 L N 6.057 127.081 121.223 -0.331 0.000 2.268 36 L HA 0.542 4.882 4.340 0.000 0.000 0.289 36 L C -0.684 176.012 176.870 -0.290 0.000 1.064 36 L CA 0.270 54.981 54.840 -0.216 0.000 0.824 36 L CB -0.016 41.962 42.059 -0.134 0.000 1.202 36 L HN 0.436 nan 8.230 nan 0.000 0.433 37 F N 5.952 125.898 119.950 -0.005 0.000 2.471 37 F HA 0.232 4.759 4.527 0.000 0.000 0.365 37 F C 1.345 177.144 175.800 -0.002 0.000 1.095 37 F CA -0.011 57.996 58.000 0.011 0.000 1.174 37 F CB 0.440 39.451 39.000 0.019 0.000 1.105 37 F HN 0.509 nan 8.300 nan 0.000 0.535 38 I N 2.274 122.919 120.570 0.125 0.000 2.353 38 I HA -0.115 4.055 4.170 0.000 0.000 0.248 38 I C 2.479 178.596 176.117 -0.001 0.000 1.119 38 I CA 1.255 62.533 61.300 -0.037 0.000 1.417 38 I CB -0.556 37.288 38.000 -0.259 0.000 1.078 38 I HN 0.811 nan 8.210 nan 0.000 0.421 39 G N 1.136 110.010 108.800 0.124 0.000 2.446 39 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 39 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 39 G C 1.595 176.556 174.900 0.103 0.000 1.168 39 G CA 0.615 45.810 45.100 0.159 0.000 0.771 39 G HN 0.298 nan 8.290 nan 0.000 0.551 40 L N -0.330 120.952 121.223 0.098 0.000 2.567 40 L HA 0.206 4.546 4.340 0.000 0.000 0.225 40 L C 1.041 177.953 176.870 0.069 0.000 1.119 40 L CA 0.105 54.988 54.840 0.071 0.000 0.871 40 L CB -0.144 41.947 42.059 0.053 0.000 1.036 40 L HN 0.255 nan 8.230 nan 0.000 0.459 41 N N 1.958 120.703 118.700 0.074 0.000 2.740 41 N HA -0.216 4.524 4.740 0.000 0.000 0.248 41 N C -0.345 175.204 175.510 0.065 0.000 1.062 41 N CA 0.617 53.700 53.050 0.054 0.000 0.704 41 N CB -0.788 37.721 38.487 0.037 0.000 0.968 41 N HN 0.451 nan 8.380 nan 0.000 0.547 42 E N 0.292 120.558 120.200 0.109 0.000 2.145 42 E HA 0.350 4.700 4.350 0.000 0.000 0.270 42 E C -0.449 176.238 176.600 0.145 0.000 0.906 42 E CA -0.842 55.628 56.400 0.118 0.000 0.761 42 E CB 1.564 31.340 29.700 0.127 0.000 1.116 42 E HN 0.265 nan 8.360 nan 0.000 0.408 43 L N 3.909 125.181 121.223 0.082 0.000 2.272 43 L HA 0.390 4.730 4.340 0.000 0.000 0.289 43 L C -0.940 175.972 176.870 0.070 0.000 1.032 43 L CA -0.147 54.722 54.840 0.049 0.000 0.810 43 L CB 0.314 42.375 42.059 0.004 0.000 1.205 43 L HN 0.374 nan 8.230 nan 0.000 0.422 44 K N 4.319 124.777 120.400 0.096 0.000 2.426 44 K HA 0.457 4.777 4.320 0.000 0.000 0.251 44 K C -1.068 175.566 176.600 0.057 0.000 0.941 44 K CA -0.942 55.407 56.287 0.105 0.000 0.808 44 K CB 2.387 35.010 32.500 0.205 0.000 1.265 44 K HN 0.455 nan 8.250 nan 0.000 0.432 45 R N 2.147 122.664 120.500 0.029 0.000 2.267 45 R HA 0.266 4.606 4.340 0.000 0.000 0.319 45 R C -1.144 175.162 176.300 0.010 0.000 1.067 45 R CA -0.241 55.856 56.100 -0.005 0.000 0.936 45 R CB 0.421 30.705 30.300 -0.026 0.000 1.006 45 R HN 0.312 nan 8.270 nan 0.000 0.452 46 V N 4.440 124.354 119.914 -0.000 0.000 2.588 46 V HA 0.132 4.252 4.120 0.000 0.000 0.304 46 V C -0.014 176.048 176.094 -0.055 0.000 1.042 46 V CA -0.997 61.318 62.300 0.025 0.000 0.877 46 V CB 1.723 33.621 31.823 0.125 0.000 0.996 46 V HN 0.809 nan 8.190 nan 0.000 0.425 47 D N 2.349 122.715 120.400 -0.056 0.000 2.443 47 D HA 0.044 4.684 4.640 0.000 0.000 0.239 47 D C 0.633 176.931 176.300 -0.003 0.000 1.136 47 D CA -0.016 53.917 54.000 -0.111 0.000 0.879 47 D CB 0.854 41.625 40.800 -0.048 0.000 1.195 47 D HN 0.375 nan 8.370 nan 0.000 0.443 48 F N 1.498 121.456 119.950 0.014 0.000 2.192 48 F HA -0.220 4.307 4.527 0.000 0.000 0.301 48 F C 2.786 178.597 175.800 0.019 0.000 1.079 48 F CA 1.114 59.122 58.000 0.013 0.000 1.303 48 F CB -1.160 37.843 39.000 0.006 0.000 1.024 48 F HN 0.382 nan 8.300 nan 0.000 0.494 49 S N -0.852 114.964 115.700 0.195 0.000 2.507 49 S HA -0.101 4.369 4.470 0.000 0.000 0.235 49 S C 1.352 176.008 174.600 0.092 0.000 0.988 49 S CA 0.940 59.211 58.200 0.119 0.000 0.944 49 S CB -0.337 62.912 63.200 0.081 0.000 0.762 49 S HN 0.426 nan 8.310 nan 0.000 0.526 50 E N 0.459 120.718 120.200 0.100 0.000 2.501 50 E HA 0.358 4.708 4.350 0.000 0.000 0.201 50 E C -0.269 176.400 176.600 0.115 0.000 1.016 50 E CA -0.007 56.445 56.400 0.087 0.000 0.920 50 E CB 0.432 30.175 29.700 0.072 0.000 1.023 50 E HN 0.564 nan 8.360 nan 0.000 0.474 51 L N 0.707 122.010 121.223 0.134 0.000 2.354 51 L HA 0.445 4.785 4.340 0.000 0.000 0.269 51 L C -0.156 176.774 176.870 0.100 0.000 1.005 51 L CA -0.641 54.282 54.840 0.139 0.000 0.819 51 L CB 2.321 44.477 42.059 0.162 0.000 1.311 51 L HN -0.151 nan 8.230 nan 0.000 0.423 52 E N 1.572 121.824 120.200 0.087 0.000 2.224 52 E HA 0.582 4.932 4.350 0.000 0.000 0.265 52 E C -0.815 175.815 176.600 0.051 0.000 0.878 52 E CA -0.773 55.661 56.400 0.057 0.000 0.759 52 E CB 1.991 31.722 29.700 0.052 0.000 1.164 52 E HN 0.691 nan 8.360 nan 0.000 0.414 53 A N 4.628 127.464 122.820 0.028 0.000 2.540 53 A HA 0.331 4.651 4.320 0.000 0.000 0.239 53 A C 0.146 177.748 177.584 0.030 0.000 1.061 53 A CA 0.139 52.191 52.037 0.025 0.000 0.758 53 A CB -0.301 18.700 19.000 0.002 0.000 0.991 53 A HN 0.616 nan 8.150 nan 0.000 0.502 54 I N -1.181 119.414 120.570 0.041 0.000 2.785 54 I HA 0.587 4.757 4.170 0.000 0.000 0.302 54 I C -0.783 175.324 176.117 -0.016 0.000 1.069 54 I CA -0.995 60.311 61.300 0.009 0.000 1.045 54 I CB 2.264 40.265 38.000 0.001 0.000 1.236 54 I HN 0.413 nan 8.210 nan 0.000 0.429 55 D N 4.814 125.177 120.400 -0.061 0.000 2.428 55 D HA 0.294 4.934 4.640 0.000 0.000 0.221 55 D C 1.104 177.269 176.300 -0.225 0.000 1.123 55 D CA -0.543 53.398 54.000 -0.097 0.000 0.869 55 D CB 0.985 41.754 40.800 -0.052 0.000 1.032 55 D HN 0.685 nan 8.370 nan 0.000 0.506 56 I N 0.832 121.172 120.570 -0.384 0.000 2.567 56 I HA -0.188 3.982 4.170 0.000 0.000 0.257 56 I C 0.760 176.552 176.117 -0.542 0.000 1.184 56 I CA 0.819 61.782 61.300 -0.562 0.000 1.451 56 I CB -0.417 37.042 38.000 -0.902 0.000 1.089 56 I HN 0.178 nan 8.210 nan 0.000 0.441 57 Y N 1.822 121.992 120.300 -0.217 0.000 2.546 57 Y HA 0.186 4.736 4.550 0.000 0.000 0.287 57 Y C 1.444 177.121 175.900 -0.370 0.000 1.158 57 Y CA 0.210 58.188 58.100 -0.204 0.000 1.307 57 Y CB -0.288 38.109 38.460 -0.106 0.000 1.036 57 Y HN 0.136 nan 8.280 nan 0.000 0.532 58 R N 0.606 120.833 120.500 -0.455 0.000 3.039 58 R HA 0.217 4.557 4.340 0.000 0.000 0.336 58 R C -0.126 175.461 176.300 -1.189 0.000 1.258 58 R CA 0.037 55.447 56.100 -1.149 0.000 1.125 58 R CB 0.027 30.011 30.300 -0.528 0.000 1.427 58 R HN 0.132 nan 8.270 nan 0.000 0.588 59 T N -3.609 110.453 114.554 -0.820 0.000 2.896 59 T HA 0.781 5.131 4.350 0.000 0.000 0.297 59 T C 0.539 175.153 174.700 -0.144 0.000 1.108 59 T CA -0.115 61.758 62.100 -0.379 0.000 1.004 59 T CB 2.593 71.308 68.868 -0.255 0.000 1.159 59 T HN 0.330 nan 8.240 nan 0.000 0.499 60 G N 1.392 110.162 108.800 -0.049 0.000 2.499 60 G HA2 -0.145 3.815 3.960 0.000 0.000 0.232 60 G HA3 -0.145 3.815 3.960 0.000 0.000 0.232 60 G C -0.349 174.601 174.900 0.083 0.000 1.251 60 G CA -0.159 44.912 45.100 -0.049 0.000 0.917 60 G HN 1.062 nan 8.290 nan 0.000 0.580 61 K N 1.498 121.917 120.400 0.031 0.000 2.472 61 K HA 0.386 4.706 4.320 0.000 0.000 0.280 61 K C 1.483 178.076 176.600 -0.012 0.000 1.028 61 K CA 1.572 57.858 56.287 -0.001 0.000 1.045 61 K CB -0.383 32.104 32.500 -0.021 0.000 0.902 61 K HN 2.435 nan 8.250 nan 0.000 0.478 62 G N 2.682 111.408 108.800 -0.123 0.000 2.194 62 G HA2 -0.264 3.696 3.960 0.000 0.000 0.236 62 G HA3 -0.264 3.696 3.960 0.000 0.000 0.236 62 G C -0.665 173.920 174.900 -0.525 0.000 0.987 62 G CA 0.243 45.135 45.100 -0.347 0.000 0.635 62 G HN 0.592 nan 8.290 nan 0.000 0.520 63 Y N -0.270 120.006 120.300 -0.040 0.000 2.630 63 Y HA 0.639 5.189 4.550 0.000 0.000 0.337 63 Y C 0.688 176.569 175.900 -0.032 0.000 1.051 63 Y CA -0.886 57.194 58.100 -0.033 0.000 1.121 63 Y CB 1.145 39.583 38.460 -0.037 0.000 1.299 63 Y HN -0.086 nan 8.280 nan 0.000 0.498 64 D N 0.267 120.764 120.400 0.162 0.000 2.349 64 D HA 0.124 4.764 4.640 0.000 0.000 0.214 64 D C -0.366 175.981 176.300 0.078 0.000 1.063 64 D CA 0.707 54.759 54.000 0.086 0.000 0.847 64 D CB 0.383 41.223 40.800 0.067 0.000 0.933 64 D HN 0.425 nan 8.370 nan 0.000 0.513 65 K N 0.205 120.651 120.400 0.076 0.000 2.482 65 K HA 0.509 4.829 4.320 0.000 0.000 0.257 65 K C -0.548 176.043 176.600 -0.014 0.000 0.969 65 K CA -0.781 55.535 56.287 0.049 0.000 0.842 65 K CB 3.196 35.717 32.500 0.036 0.000 1.359 65 K HN -0.251 nan 8.250 nan 0.000 0.441 66 K N 2.119 122.499 120.400 -0.033 0.000 2.523 66 K HA 0.415 4.735 4.320 0.000 0.000 0.257 66 K C -1.396 175.161 176.600 -0.073 0.000 0.932 66 K CA -0.611 55.549 56.287 -0.212 0.000 0.812 66 K CB 1.425 33.527 32.500 -0.662 0.000 1.326 66 K HN 0.529 nan 8.250 nan 0.000 0.433 67 I N 3.426 123.924 120.570 -0.121 0.000 2.325 67 I HA 0.146 4.316 4.170 0.000 0.000 0.291 67 I C 0.453 176.539 176.117 -0.052 0.000 1.019 67 I CA -0.847 60.427 61.300 -0.044 0.000 1.302 67 I CB 1.108 39.050 38.000 -0.096 0.000 1.401 67 I HN 0.600 nan 8.210 nan 0.000 0.485 68 C N 7.464 126.832 119.300 0.114 0.000 2.653 68 C HA 0.024 4.484 4.460 0.000 0.000 0.421 68 C C 1.926 176.734 174.990 -0.303 0.000 1.334 68 C CA -0.433 58.655 59.018 0.116 0.000 1.885 68 C CB -0.276 27.522 27.740 0.096 0.000 2.645 68 C HN 0.951 nan 8.230 nan 0.000 0.601 69 N N 4.962 123.532 118.700 -0.218 0.000 2.521 69 N HA -0.080 4.660 4.740 0.000 0.000 0.188 69 N C 0.949 176.380 175.510 -0.132 0.000 1.146 69 N CA 0.958 53.818 53.050 -0.316 0.000 0.893 69 N CB -0.073 38.355 38.487 -0.098 0.000 0.975 69 N HN 0.694 nan 8.380 nan 0.000 0.451 70 I N 0.882 121.413 120.570 -0.064 0.000 3.578 70 I HA -0.025 4.145 4.170 0.000 0.000 0.238 70 I C 2.515 178.716 176.117 0.139 0.000 1.080 70 I CA 0.534 61.871 61.300 0.061 0.000 1.538 70 I CB -1.450 36.561 38.000 0.017 0.000 1.477 70 I HN 0.288 nan 8.210 nan 0.000 0.464 71 C N -0.229 119.108 119.300 0.062 0.000 2.437 71 C HA 0.007 4.467 4.460 0.000 0.000 0.283 71 C C 1.286 176.381 174.990 0.175 0.000 1.424 71 C CA -0.005 59.069 59.018 0.094 0.000 1.782 71 C CB -2.099 25.658 27.740 0.029 0.000 1.833 71 C HN 0.680 nan 8.230 nan 0.000 0.532 72 H N 0.152 119.260 119.070 0.064 0.000 2.626 72 H HA -0.134 4.422 4.556 0.000 0.000 0.317 72 H C -0.203 175.176 175.328 0.085 0.000 1.140 72 H CA 1.101 57.194 56.048 0.075 0.000 1.134 72 H CB -1.729 28.082 29.762 0.082 0.000 1.486 72 H HN 0.685 nan 8.280 nan 0.000 0.417 73 I N 0.539 121.173 120.570 0.107 0.000 2.412 73 I HA 0.152 4.322 4.170 0.000 0.000 0.296 73 I C 0.276 176.446 176.117 0.088 0.000 0.987 73 I CA -1.119 60.234 61.300 0.089 0.000 1.180 73 I CB 1.441 39.468 38.000 0.045 0.000 1.340 73 I HN 0.026 nan 8.210 nan 0.000 0.455 74 L N 7.755 129.027 121.223 0.082 0.000 2.369 74 L HA 0.311 4.651 4.340 0.000 0.000 0.279 74 L C -0.484 176.440 176.870 0.089 0.000 1.108 74 L CA 0.662 55.548 54.840 0.078 0.000 0.852 74 L CB -0.334 41.754 42.059 0.050 0.000 1.169 74 L HN 0.509 nan 8.230 nan 0.000 0.452 75 K N 3.483 123.976 120.400 0.154 0.000 2.400 75 K HA 0.453 4.773 4.320 0.000 0.000 0.246 75 K C -0.691 176.027 176.600 0.197 0.000 0.995 75 K CA -1.263 55.113 56.287 0.147 0.000 0.840 75 K CB 1.203 33.757 32.500 0.090 0.000 1.293 75 K HN 0.448 nan 8.250 nan 0.000 0.445 76 N N 0.865 119.646 118.700 0.135 0.000 2.441 76 N HA -0.024 4.716 4.740 0.000 0.000 0.251 76 N C 0.790 176.441 175.510 0.235 0.000 1.242 76 N CA 0.410 53.540 53.050 0.134 0.000 0.898 76 N CB 0.624 39.159 38.487 0.080 0.000 1.100 76 N HN 0.499 nan 8.380 nan 0.000 0.443 77 T N 0.301 114.958 114.554 0.172 0.000 2.699 77 T HA -0.215 4.135 4.350 0.000 0.000 0.268 77 T C 1.020 175.863 174.700 0.239 0.000 1.036 77 T CA 1.825 64.031 62.100 0.177 0.000 1.147 77 T CB -0.315 68.594 68.868 0.068 0.000 0.862 77 T HN 0.690 nan 8.240 nan 0.000 0.446 78 D N 1.012 121.498 120.400 0.143 0.000 2.378 78 D HA 0.030 4.670 4.640 0.000 0.000 0.222 78 D C 1.852 178.196 176.300 0.073 0.000 0.980 78 D CA 0.625 54.683 54.000 0.097 0.000 0.907 78 D CB -0.929 39.901 40.800 0.050 0.000 0.899 78 D HN 0.454 nan 8.370 nan 0.000 0.527 79 G N -1.243 107.605 108.800 0.080 0.000 2.956 79 G HA2 0.159 4.119 3.960 0.000 0.000 0.207 79 G HA3 0.159 4.119 3.960 0.000 0.000 0.207 79 G C -0.228 174.443 174.900 -0.381 0.000 1.162 79 G CA -0.268 44.745 45.100 -0.145 0.000 0.796 79 G HN 0.216 nan 8.290 nan 0.000 0.527 80 F N -0.793 119.143 119.950 -0.022 0.000 2.565 80 F HA 0.393 4.920 4.527 0.000 0.000 0.313 80 F C 0.110 175.896 175.800 -0.023 0.000 1.091 80 F CA -1.238 56.746 58.000 -0.027 0.000 0.915 80 F CB 2.034 41.017 39.000 -0.029 0.000 1.208 80 F HN -0.131 nan 8.300 nan 0.000 0.453 81 E N 3.114 123.395 120.200 0.135 0.000 2.316 81 E HA 0.307 4.657 4.350 0.000 0.000 0.275 81 E C -0.451 176.191 176.600 0.069 0.000 1.029 81 E CA -0.401 56.041 56.400 0.070 0.000 0.871 81 E CB 0.758 30.477 29.700 0.032 0.000 1.022 81 E HN 0.500 nan 8.360 nan 0.000 0.418 82 I N 4.722 125.320 120.570 0.046 0.000 2.710 82 I HA -0.085 4.085 4.170 0.000 0.000 0.286 82 I C 1.472 177.599 176.117 0.017 0.000 1.181 82 I CA 0.605 61.921 61.300 0.027 0.000 1.430 82 I CB 0.270 38.280 38.000 0.017 0.000 1.367 82 I HN 0.682 nan 8.210 nan 0.000 0.577 83 N N 3.373 122.078 118.700 0.009 0.000 2.272 83 N HA 0.080 4.820 4.740 0.000 0.000 0.228 83 N C 0.143 175.651 175.510 -0.003 0.000 1.206 83 N CA 0.147 53.199 53.050 0.003 0.000 0.855 83 N CB 0.995 39.484 38.487 0.004 0.000 1.248 83 N HN 0.588 nan 8.380 nan 0.000 0.476 84 Q N -0.112 119.684 119.800 -0.006 0.000 2.737 84 Q HA 0.388 4.728 4.340 0.000 0.000 0.307 84 Q C -1.546 174.448 176.000 -0.011 0.000 0.905 84 Q CA -0.286 55.511 55.803 -0.009 0.000 0.753 84 Q CB 2.122 30.853 28.738 -0.012 0.000 1.463 84 Q HN 0.018 nan 8.270 nan 0.000 0.455 85 T N 1.287 115.834 114.554 -0.012 0.000 2.886 85 T HA 0.409 4.759 4.350 0.000 0.000 0.292 85 T C -0.859 173.832 174.700 -0.015 0.000 1.012 85 T CA -0.815 61.276 62.100 -0.014 0.000 0.982 85 T CB 1.248 70.109 68.868 -0.011 0.000 1.018 85 T HN 0.578 nan 8.240 nan 0.000 0.451 86 D N 1.443 121.832 120.400 -0.017 0.000 2.506 86 D HA 0.548 5.188 4.640 0.000 0.000 0.272 86 D C 1.423 177.714 176.300 -0.015 0.000 1.214 86 D CA -0.748 53.241 54.000 -0.017 0.000 1.067 86 D CB 0.350 41.138 40.800 -0.020 0.000 1.117 86 D HN 0.445 nan 8.370 nan 0.000 0.578 87 A N -0.512 122.299 122.820 -0.015 0.000 2.067 87 A HA -0.118 4.202 4.320 0.000 0.000 0.219 87 A C 1.678 179.253 177.584 -0.015 0.000 1.158 87 A CA 1.148 53.177 52.037 -0.013 0.000 0.661 87 A CB -0.567 18.427 19.000 -0.012 0.000 0.801 87 A HN 0.452 nan 8.150 nan 0.000 0.452 88 K N -1.119 119.271 120.400 -0.018 0.000 2.487 88 K HA 0.277 4.597 4.320 0.000 0.000 0.192 88 K C 1.107 177.695 176.600 -0.021 0.000 1.027 88 K CA 0.712 56.987 56.287 -0.020 0.000 1.054 88 K CB -0.058 32.427 32.500 -0.024 0.000 0.824 88 K HN 0.646 nan 8.250 nan 0.000 0.510 89 G N 1.110 109.899 108.800 -0.019 0.000 2.159 89 G HA2 -0.338 3.622 3.960 0.000 0.000 0.256 89 G HA3 -0.338 3.622 3.960 0.000 0.000 0.256 89 G C -0.198 174.689 174.900 -0.021 0.000 0.977 89 G CA -0.011 45.078 45.100 -0.018 0.000 0.652 89 G HN 0.289 nan 8.290 nan 0.000 0.531 90 R N 0.367 120.852 120.500 -0.026 0.000 2.490 90 R HA 0.508 4.848 4.340 0.000 0.000 0.278 90 R C 0.274 176.559 176.300 -0.026 0.000 1.069 90 R CA -0.465 55.617 56.100 -0.030 0.000 1.080 90 R CB 0.631 30.907 30.300 -0.039 0.000 1.030 90 R HN -0.027 nan 8.270 nan 0.000 0.491 91 K N 1.575 121.960 120.400 -0.025 0.000 2.174 91 K HA 0.216 4.536 4.320 0.000 0.000 0.275 91 K C -0.333 176.251 176.600 -0.025 0.000 1.015 91 K CA -0.086 56.189 56.287 -0.020 0.000 0.933 91 K CB 1.606 34.098 32.500 -0.014 0.000 1.025 91 K HN 0.539 nan 8.250 nan 0.000 0.463 92 T N 1.545 116.086 114.554 -0.022 0.000 2.797 92 T HA 0.323 4.673 4.350 0.000 0.000 0.279 92 T C 0.107 174.795 174.700 -0.021 0.000 0.991 92 T CA -0.771 61.311 62.100 -0.029 0.000 0.979 92 T CB 1.278 70.129 68.868 -0.028 0.000 0.943 92 T HN 0.602 nan 8.240 nan 0.000 0.444 93 T N 0.844 115.379 114.554 -0.032 0.000 2.943 93 T HA 0.565 4.915 4.350 0.000 0.000 0.284 93 T C 0.296 174.997 174.700 0.002 0.000 1.015 93 T CA -1.192 60.909 62.100 0.002 0.000 1.042 93 T CB 0.854 69.735 68.868 0.021 0.000 1.055 93 T HN 0.455 nan 8.240 nan 0.000 0.500 94 R N 1.915 122.450 120.500 0.058 0.000 2.756 94 R HA 0.149 4.489 4.340 0.000 0.000 0.264 94 R C -1.311 175.042 176.300 0.088 0.000 1.026 94 R CA -1.335 54.801 56.100 0.060 0.000 1.121 94 R CB 0.156 30.499 30.300 0.072 0.000 0.999 94 R HN 0.583 nan 8.270 nan 0.000 0.449 95 P HA -0.026 nan 4.420 nan 0.000 0.229 95 P C -0.452 176.943 177.300 0.157 0.000 1.160 95 P CA 0.837 63.947 63.100 0.017 0.000 0.777 95 P CB 0.471 32.153 31.700 -0.029 0.000 0.814 96 S N 0.562 116.362 115.700 0.168 0.000 2.462 96 S HA 0.330 4.800 4.470 0.000 0.000 0.294 96 S C 0.864 175.513 174.600 0.080 0.000 1.144 96 S CA -0.706 57.566 58.200 0.121 0.000 1.088 96 S CB 0.529 63.737 63.200 0.014 0.000 1.009 96 S HN 0.356 nan 8.310 nan 0.000 0.484 97 C N 3.360 122.543 119.300 -0.195 0.000 2.705 97 C HA 0.341 4.801 4.460 0.000 0.000 0.365 97 C C 1.985 176.779 174.990 -0.328 0.000 1.353 97 C CA -0.598 58.005 59.018 -0.691 0.000 2.339 97 C CB -0.471 26.767 27.740 -0.837 0.000 2.576 97 C HN 1.032 nan 8.230 nan 0.000 0.716 98 R N 0.560 120.863 120.500 -0.328 0.000 2.105 98 R HA -0.127 4.213 4.340 0.000 0.000 0.239 98 R C 2.060 178.275 176.300 -0.143 0.000 1.135 98 R CA 2.345 58.339 56.100 -0.178 0.000 0.967 98 R CB -0.270 29.939 30.300 -0.151 0.000 0.861 98 R HN 0.794 nan 8.270 nan 0.000 0.442 99 E N 0.018 120.121 120.200 -0.162 0.000 2.047 99 E HA -0.142 4.208 4.350 0.000 0.000 0.191 99 E C 2.013 178.556 176.600 -0.096 0.000 0.987 99 E CA 1.251 57.582 56.400 -0.114 0.000 0.799 99 E CB -0.335 29.299 29.700 -0.110 0.000 0.752 99 E HN 0.279 nan 8.360 nan 0.000 0.449 100 C N 0.753 119.990 119.300 -0.106 0.000 2.432 100 C HA 0.012 4.472 4.460 0.000 0.000 0.280 100 C C 2.257 177.203 174.990 -0.074 0.000 1.353 100 C CA 0.153 59.125 59.018 -0.077 0.000 1.766 100 C CB -0.694 27.006 27.740 -0.066 0.000 1.924 100 C HN 0.319 nan 8.230 nan 0.000 0.509 101 R N 1.432 121.882 120.500 -0.083 0.000 2.189 101 R HA -0.060 4.280 4.340 0.000 0.000 0.223 101 R C 1.982 178.233 176.300 -0.080 0.000 1.092 101 R CA 0.884 56.939 56.100 -0.075 0.000 0.989 101 R CB -0.416 29.844 30.300 -0.066 0.000 0.876 101 R HN 0.635 nan 8.270 nan 0.000 0.457 102 K N 0.420 120.775 120.400 -0.075 0.000 2.097 102 K HA -0.065 4.255 4.320 0.000 0.000 0.206 102 K C 1.655 178.206 176.600 -0.082 0.000 1.049 102 K CA 1.182 57.428 56.287 -0.070 0.000 0.933 102 K CB -0.041 32.424 32.500 -0.058 0.000 0.717 102 K HN 0.209 nan 8.250 nan 0.000 0.442 103 N N 0.843 119.495 118.700 -0.080 0.000 2.270 103 N HA -0.061 4.679 4.740 0.000 0.000 0.181 103 N C 1.874 177.299 175.510 -0.141 0.000 1.016 103 N CA 0.984 53.984 53.050 -0.083 0.000 0.870 103 N CB 0.005 38.462 38.487 -0.051 0.000 0.979 103 N HN 0.188 nan 8.380 nan 0.000 0.431 104 I N 1.347 121.828 120.570 -0.148 0.000 2.286 104 I HA -0.177 3.993 4.170 0.000 0.000 0.245 104 I C 1.566 177.471 176.117 -0.353 0.000 1.104 104 I CA 1.026 62.202 61.300 -0.208 0.000 1.397 104 I CB -0.103 37.821 38.000 -0.127 0.000 1.072 104 I HN -0.092 nan 8.210 nan 0.000 0.417 105 D N 0.749 121.010 120.400 -0.231 0.000 2.149 105 D HA -0.005 4.635 4.640 0.000 0.000 0.201 105 D C 1.541 177.707 176.300 -0.224 0.000 0.972 105 D CA 1.238 55.125 54.000 -0.189 0.000 0.835 105 D CB -0.439 40.314 40.800 -0.078 0.000 0.966 105 D HN 0.404 nan 8.370 nan 0.000 0.476 106 G N 0.309 108.984 108.800 -0.209 0.000 2.596 106 G HA2 -0.335 3.625 3.960 0.000 0.000 0.295 106 G HA3 -0.335 3.625 3.960 0.000 0.000 0.295 106 G C 0.047 174.953 174.900 0.011 0.000 1.240 106 G CA 0.273 45.312 45.100 -0.102 0.000 0.985 106 G HN 0.248 nan 8.290 nan 0.000 0.555 107 V N 2.371 122.336 119.914 0.084 0.000 2.465 107 V HA 0.460 4.580 4.120 0.000 0.000 0.279 107 V C 0.968 177.174 176.094 0.186 0.000 1.045 107 V CA 0.300 62.649 62.300 0.082 0.000 0.938 107 V CB 1.167 33.005 31.823 0.025 0.000 0.986 107 V HN 0.991 nan 8.190 nan 0.000 0.467 108 K N 4.049 124.490 120.400 0.067 0.000 2.219 108 K HA 0.427 4.747 4.320 0.000 0.000 0.258 108 K C -0.284 176.173 176.600 -0.239 0.000 1.008 108 K CA -0.705 55.547 56.287 -0.058 0.000 0.928 108 K CB 0.536 32.995 32.500 -0.069 0.000 0.983 108 K HN 0.389 nan 8.250 nan 0.000 0.484 109 L N 2.510 123.336 121.223 -0.661 0.000 2.534 109 L HA 0.018 4.358 4.340 0.000 0.000 0.271 109 L C -0.130 176.624 176.870 -0.194 0.000 1.178 109 L CA 0.765 55.316 54.840 -0.482 0.000 0.907 109 L CB 0.233 41.958 42.059 -0.557 0.000 1.164 109 L HN 0.884 nan 8.230 nan 0.000 0.482 110 S N 2.878 118.537 115.700 -0.069 0.000 2.579 110 S HA 0.129 4.599 4.470 0.000 0.000 0.275 110 S C 1.260 175.834 174.600 -0.045 0.000 1.345 110 S CA 0.068 58.257 58.200 -0.018 0.000 1.031 110 S CB 0.974 64.214 63.200 0.067 0.000 0.892 110 S HN 0.766 nan 8.310 nan 0.000 0.529 111 S N 1.643 117.326 115.700 -0.029 0.000 2.370 111 S HA -0.144 4.326 4.470 0.000 0.000 0.226 111 S C 2.252 176.834 174.600 -0.029 0.000 1.033 111 S CA 1.860 60.041 58.200 -0.032 0.000 1.011 111 S CB -1.102 62.090 63.200 -0.014 0.000 0.852 111 S HN 1.022 nan 8.310 nan 0.000 0.457 112 T N 0.337 114.884 114.554 -0.012 0.000 2.857 112 T HA 0.029 4.379 4.350 0.000 0.000 0.266 112 T C 1.561 176.248 174.700 -0.023 0.000 1.048 112 T CA 0.830 62.923 62.100 -0.012 0.000 1.139 112 T CB -0.232 68.635 68.868 -0.003 0.000 0.874 112 T HN 0.190 nan 8.240 nan 0.000 0.455 113 E N 1.412 121.602 120.200 -0.017 0.000 2.107 113 E HA -0.039 4.311 4.350 0.000 0.000 0.191 113 E C 2.154 178.698 176.600 -0.092 0.000 0.982 113 E CA 0.853 57.236 56.400 -0.028 0.000 0.809 113 E CB -0.237 29.486 29.700 0.038 0.000 0.756 113 E HN 0.630 nan 8.360 nan 0.000 0.459 114 K N 1.412 121.725 120.400 -0.146 0.000 2.057 114 K HA -0.152 4.168 4.320 0.000 0.000 0.207 114 K C 1.994 178.522 176.600 -0.120 0.000 1.049 114 K CA 1.314 57.449 56.287 -0.253 0.000 0.931 114 K CB 0.114 32.461 32.500 -0.256 0.000 0.714 114 K HN -0.068 nan 8.250 nan 0.000 0.440 115 K N 0.507 120.876 120.400 -0.052 0.000 2.057 115 K HA -0.127 4.193 4.320 0.000 0.000 0.206 115 K C 2.095 178.708 176.600 0.021 0.000 1.050 115 K CA 1.459 57.745 56.287 -0.002 0.000 0.935 115 K CB -0.017 32.482 32.500 -0.000 0.000 0.715 115 K HN 0.123 nan 8.250 nan 0.000 0.439 116 K N 0.556 120.959 120.400 0.005 0.000 2.063 116 K HA -0.106 4.214 4.320 0.000 0.000 0.208 116 K C 2.147 178.793 176.600 0.078 0.000 1.048 116 K CA 1.585 57.887 56.287 0.026 0.000 0.928 116 K CB -0.079 32.421 32.500 0.000 0.000 0.713 116 K HN 0.149 nan 8.250 nan 0.000 0.442 117 M N 0.606 120.247 119.600 0.068 0.000 2.200 117 M HA -0.137 4.343 4.480 0.000 0.000 0.265 117 M C 1.278 177.838 176.300 0.433 0.000 1.066 117 M CA 1.250 56.666 55.300 0.194 0.000 1.127 117 M CB -0.178 32.385 32.600 -0.062 0.000 1.379 117 M HN 0.036 nan 8.290 nan 0.000 0.420 118 D N 0.658 121.227 120.400 0.282 0.000 2.218 118 D HA -0.127 4.513 4.640 0.000 0.000 0.204 118 D C 1.699 178.105 176.300 0.177 0.000 0.976 118 D CA 1.074 55.253 54.000 0.298 0.000 0.853 118 D CB -0.213 40.702 40.800 0.191 0.000 0.939 118 D HN 0.447 nan 8.370 nan 0.000 0.481 119 E N 0.025 120.305 120.200 0.133 0.000 2.265 119 E HA -0.108 4.242 4.350 0.000 0.000 0.196 119 E C 1.605 178.248 176.600 0.072 0.000 0.996 119 E CA 0.587 57.036 56.400 0.081 0.000 0.832 119 E CB 0.047 29.785 29.700 0.062 0.000 0.756 119 E HN 0.492 nan 8.360 nan 0.000 0.491 120 I N -3.391 117.251 120.570 0.120 0.000 3.833 120 I HA 0.402 4.572 4.170 0.000 0.000 0.328 120 I C 0.229 176.318 176.117 -0.046 0.000 1.554 120 I CA -0.753 60.593 61.300 0.077 0.000 1.116 120 I CB 0.639 38.719 38.000 0.132 0.000 1.182 120 I HN -0.253 nan 8.210 nan 0.000 0.459 121 A N 2.607 125.335 122.820 -0.154 0.000 2.488 121 A HA 0.474 4.794 4.320 0.000 0.000 0.249 121 A C -2.230 174.994 177.584 -0.600 0.000 1.083 121 A CA -0.828 50.767 52.037 -0.737 0.000 0.768 121 A CB -0.658 18.023 19.000 -0.532 0.000 1.017 121 A HN 0.259 nan 8.150 nan 0.000 0.496 122 P HA 0.244 nan 4.420 nan 0.000 0.267 122 P C -2.408 174.686 177.300 -0.343 0.000 1.209 122 P CA -0.579 62.288 63.100 -0.389 0.000 0.763 122 P CB -0.153 31.325 31.700 -0.371 0.000 0.816 123 P HA 0.035 nan 4.420 nan 0.000 0.266 123 P C 0.053 177.273 177.300 -0.133 0.000 1.195 123 P CA -0.006 63.009 63.100 -0.143 0.000 0.768 123 P CB 0.446 32.097 31.700 -0.083 0.000 0.838 124 K N 1.934 122.265 120.400 -0.115 0.000 2.489 124 K HA 0.160 4.480 4.320 0.000 0.000 0.278 124 K C 1.184 177.750 176.600 -0.057 0.000 1.000 124 K CA 1.102 57.337 56.287 -0.087 0.000 1.012 124 K CB -0.494 31.968 32.500 -0.063 0.000 0.903 124 K HN 0.791 nan 8.250 nan 0.000 0.485 125 G N 2.114 110.888 108.800 -0.044 0.000 2.179 125 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 125 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 125 G C 0.014 174.906 174.900 -0.013 0.000 0.977 125 G CA 0.550 45.636 45.100 -0.023 0.000 0.641 125 G HN 0.800 nan 8.290 nan 0.000 0.533 126 S N -1.065 114.624 115.700 -0.018 0.000 2.652 126 S HA 0.721 5.191 4.470 0.000 0.000 0.270 126 S C 0.203 174.829 174.600 0.044 0.000 1.243 126 S CA -0.337 57.867 58.200 0.006 0.000 0.999 126 S CB 2.455 65.654 63.200 -0.001 0.000 0.973 126 S HN 0.930 nan 8.310 nan 0.000 0.544 127 V N 2.557 122.505 119.914 0.057 0.000 2.385 127 V HA 0.446 4.566 4.120 0.000 0.000 0.269 127 V C -0.563 175.614 176.094 0.139 0.000 1.043 127 V CA -0.359 61.990 62.300 0.082 0.000 0.906 127 V CB -0.108 31.742 31.823 0.045 0.000 0.995 127 V HN 0.773 nan 8.190 nan 0.000 0.467 128 F N 3.937 123.883 119.950 -0.008 0.000 2.522 128 F HA 0.710 5.237 4.527 -0.000 0.000 0.324 128 F C 0.168 175.977 175.800 0.014 0.000 1.077 128 F CA -0.230 57.769 58.000 -0.001 0.000 0.944 128 F CB 2.246 41.244 39.000 -0.002 0.000 1.175 128 F HN 0.403 nan 8.300 nan 0.000 0.468 129 T N 4.584 118.707 114.554 -0.717 0.000 2.815 129 T HA 0.215 4.565 4.350 0.000 0.000 0.289 129 T C -0.959 173.197 174.700 -0.906 0.000 1.000 129 T CA -0.428 61.347 62.100 -0.541 0.000 0.958 129 T CB 0.699 69.396 68.868 -0.285 0.000 0.944 129 T HN 0.834 nan 8.240 nan 0.000 0.442 130 C N 7.045 126.079 119.300 -0.442 0.000 2.648 130 C HA 0.250 4.710 4.460 0.000 0.000 0.419 130 C C -0.589 174.333 174.990 -0.114 0.000 1.352 130 C CA -1.652 57.274 59.018 -0.153 0.000 1.816 130 C CB 0.093 27.938 27.740 0.174 0.000 2.598 130 C HN 0.665 nan 8.230 nan 0.000 0.598 131 P HA -0.045 nan 4.420 nan 0.000 0.226 131 P C 1.198 178.514 177.300 0.026 0.000 1.153 131 P CA 1.446 64.540 63.100 -0.009 0.000 0.777 131 P CB 0.150 31.877 31.700 0.045 0.000 0.794 132 I N 0.170 120.774 120.570 0.056 0.000 2.594 132 I HA -0.089 4.081 4.170 0.000 0.000 0.237 132 I C 2.635 178.781 176.117 0.048 0.000 1.071 132 I CA 1.078 62.413 61.300 0.059 0.000 1.427 132 I CB -0.766 37.283 38.000 0.082 0.000 1.218 132 I HN 0.008 nan 8.210 nan 0.000 0.444 133 C N 0.037 119.373 119.300 0.060 0.000 2.539 133 C HA 0.182 4.642 4.460 0.000 0.000 0.268 133 C C 1.200 176.209 174.990 0.032 0.000 1.395 133 C CA -0.351 58.699 59.018 0.053 0.000 1.757 133 C CB -1.216 26.565 27.740 0.069 0.000 1.851 133 C HN 0.672 nan 8.230 nan 0.000 0.545 134 E N -0.306 119.901 120.200 0.011 0.000 3.496 134 E HA -0.209 4.141 4.350 0.000 0.000 0.300 134 E C -0.342 176.251 176.600 -0.011 0.000 0.877 134 E CA 0.789 57.179 56.400 -0.016 0.000 1.050 134 E CB -1.302 28.392 29.700 -0.009 0.000 1.532 134 E HN 0.775 nan 8.360 nan 0.000 0.447 135 K N 1.222 121.630 120.400 0.015 0.000 2.249 135 K HA 0.331 4.651 4.320 0.000 0.000 0.280 135 K C 0.369 176.985 176.600 0.026 0.000 1.033 135 K CA -0.270 56.035 56.287 0.029 0.000 0.946 135 K CB 0.886 33.419 32.500 0.056 0.000 1.005 135 K HN 0.043 nan 8.250 nan 0.000 0.469 136 R N 0.993 121.508 120.500 0.024 0.000 2.490 136 R HA 0.230 4.570 4.340 0.000 0.000 0.278 136 R C -0.093 176.255 176.300 0.079 0.000 1.069 136 R CA -0.178 55.941 56.100 0.033 0.000 1.080 136 R CB 1.181 31.491 30.300 0.016 0.000 1.030 136 R HN 0.832 nan 8.270 nan 0.000 0.491 137 S N 1.071 116.844 115.700 0.122 0.000 2.615 137 S HA 0.481 4.951 4.470 0.000 0.000 0.269 137 S C -0.673 173.997 174.600 0.117 0.000 1.161 137 S CA -0.987 57.287 58.200 0.124 0.000 0.817 137 S CB 1.039 64.334 63.200 0.157 0.000 1.131 137 S HN 0.424 nan 8.310 nan 0.000 0.467 138 I N 1.971 122.585 120.570 0.073 0.000 2.312 138 I HA 0.313 4.483 4.170 0.000 0.000 0.290 138 I C -0.398 175.734 176.117 0.026 0.000 1.008 138 I CA -1.094 60.235 61.300 0.049 0.000 1.226 138 I CB 1.648 39.665 38.000 0.028 0.000 1.371 138 I HN 0.476 nan 8.210 nan 0.000 0.468 139 V N 6.706 126.621 119.914 0.002 0.000 2.509 139 V HA 0.083 4.203 4.120 0.000 0.000 0.297 139 V C 1.368 177.430 176.094 -0.055 0.000 1.014 139 V CA 1.250 63.509 62.300 -0.067 0.000 1.127 139 V CB 0.073 31.812 31.823 -0.141 0.000 0.925 139 V HN 1.177 nan 8.190 nan 0.000 0.480 140 G N 3.557 112.328 108.800 -0.049 0.000 2.162 140 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 140 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 140 G C 0.378 175.269 174.900 -0.014 0.000 0.976 140 G CA 0.396 45.477 45.100 -0.031 0.000 0.655 140 G HN 0.702 nan 8.290 nan 0.000 0.533 141 V N -0.327 119.584 119.914 -0.006 0.000 3.029 141 V HA 0.197 4.317 4.120 0.000 0.000 0.230 141 V C 2.314 178.415 176.094 0.011 0.000 1.254 141 V CA 2.395 64.696 62.300 0.003 0.000 1.276 141 V CB 0.440 32.265 31.823 0.003 0.000 1.080 141 V HN 0.789 nan 8.190 nan 0.000 0.495 142 T N -2.259 112.307 114.554 0.020 0.000 3.044 142 T HA 0.695 5.045 4.350 0.000 0.000 0.260 142 T C 0.174 174.898 174.700 0.039 0.000 1.019 142 T CA 0.550 62.668 62.100 0.029 0.000 0.921 142 T CB 0.625 69.514 68.868 0.034 0.000 1.053 142 T HN 0.649 nan 8.240 nan 0.000 0.533 143 A N 1.065 123.907 122.820 0.037 0.000 2.577 143 A HA 0.661 4.981 4.320 0.000 0.000 0.297 143 A C -1.561 176.028 177.584 0.009 0.000 1.060 143 A CA -0.993 51.068 52.037 0.040 0.000 0.697 143 A CB 0.998 20.047 19.000 0.081 0.000 1.281 143 A HN 0.158 nan 8.150 nan 0.000 0.402 144 N N 1.045 119.749 118.700 0.007 0.000 2.479 144 N HA 0.644 5.384 4.740 0.000 0.000 0.285 144 N C -0.660 174.845 175.510 -0.009 0.000 1.075 144 N CA -0.143 52.901 53.050 -0.010 0.000 0.967 144 N CB 1.244 39.730 38.487 -0.001 0.000 1.137 144 N HN 0.607 nan 8.380 nan 0.000 0.472 145 L N 0.756 121.964 121.223 -0.025 0.000 2.334 145 L HA 0.718 5.058 4.340 0.000 0.000 0.270 145 L C 0.111 177.057 176.870 0.126 0.000 1.018 145 L CA -1.235 53.617 54.840 0.019 0.000 0.811 145 L CB 1.634 43.627 42.059 -0.109 0.000 1.271 145 L HN 0.231 nan 8.230 nan 0.000 0.443 146 V N -2.054 117.929 119.914 0.114 0.000 3.007 146 V HA 0.454 4.574 4.120 0.000 0.000 0.311 146 V C -1.023 174.831 176.094 -0.401 0.000 1.120 146 V CA -0.912 61.319 62.300 -0.115 0.000 0.980 146 V CB 1.616 33.369 31.823 -0.117 0.000 1.033 146 V HN 0.840 nan 8.190 nan 0.000 0.429 147 H N -0.016 118.647 119.070 -0.678 0.000 2.820 147 H HA 0.685 5.241 4.556 0.000 0.000 0.278 147 H C -0.364 174.760 175.328 -0.340 0.000 1.142 147 H CA -0.600 54.902 56.048 -0.910 0.000 1.346 147 H CB -0.025 29.040 29.762 -1.161 0.000 1.438 147 H HN 0.840 nan 8.280 nan 0.000 0.473 148 D N 2.613 122.962 120.400 -0.086 0.000 2.399 148 D HA 0.085 4.725 4.640 0.000 0.000 0.241 148 D C 0.052 176.417 176.300 0.108 0.000 1.133 148 D CA 0.103 54.124 54.000 0.034 0.000 0.890 148 D CB 0.494 41.301 40.800 0.012 0.000 1.201 148 D HN 0.868 nan 8.370 nan 0.000 0.432 149 H N 1.188 120.261 119.070 0.004 0.000 3.016 149 H HA 0.300 4.856 4.556 0.000 0.000 0.362 149 H C -1.224 174.100 175.328 -0.007 0.000 1.233 149 H CA -1.026 55.029 56.048 0.011 0.000 1.124 149 H CB 0.786 30.560 29.762 0.021 0.000 1.850 149 H HN 0.359 nan 8.280 nan 0.000 0.549 150 N N 1.493 120.143 118.700 -0.084 0.000 2.422 150 N HA -0.030 4.710 4.740 0.000 0.000 0.264 150 N C 0.675 176.059 175.510 -0.211 0.000 1.063 150 N CA -0.139 52.778 53.050 -0.223 0.000 0.959 150 N CB 0.340 38.772 38.487 -0.091 0.000 1.087 150 N HN 0.836 nan 8.380 nan 0.000 0.483 151 H N 1.598 120.513 119.070 -0.259 0.000 2.526 151 H HA 0.159 4.715 4.556 0.000 0.000 0.274 151 H C -0.534 174.744 175.328 -0.084 0.000 0.999 151 H CA -0.223 55.741 56.048 -0.140 0.000 1.157 151 H CB 0.614 30.281 29.762 -0.158 0.000 1.407 151 H HN 0.450 nan 8.280 nan 0.000 0.568 152 D N 1.502 121.878 120.400 -0.040 0.000 2.216 152 D HA -0.072 4.568 4.640 0.000 0.000 0.208 152 D C 2.122 178.305 176.300 -0.195 0.000 0.960 152 D CA 1.825 55.788 54.000 -0.061 0.000 0.861 152 D CB 0.285 41.026 40.800 -0.097 0.000 0.985 152 D HN 0.577 nan 8.370 nan 0.000 0.493 153 T N -3.555 110.801 114.554 -0.330 0.000 3.000 153 T HA 0.338 4.688 4.350 0.000 0.000 0.248 153 T C 1.737 176.049 174.700 -0.645 0.000 1.034 153 T CA 0.845 62.510 62.100 -0.725 0.000 1.060 153 T CB 0.856 68.958 68.868 -1.277 0.000 0.983 153 T HN 0.161 nan 8.240 nan 0.000 0.482 154 G N 0.618 109.286 108.800 -0.221 0.000 2.159 154 G HA2 -0.174 3.786 3.960 0.000 0.000 0.256 154 G HA3 -0.174 3.786 3.960 0.000 0.000 0.256 154 G C -0.179 174.814 174.900 0.155 0.000 0.977 154 G CA -0.095 45.012 45.100 0.012 0.000 0.652 154 G HN 0.472 nan 8.290 nan 0.000 0.531 155 W N 0.787 122.137 121.300 0.084 0.000 2.381 155 W HA 0.686 5.346 4.660 0.000 0.000 0.329 155 W C 0.953 177.505 176.519 0.056 0.000 1.157 155 W CA -1.057 56.312 57.345 0.040 0.000 1.240 155 W CB 0.451 29.924 29.460 0.021 0.000 1.199 155 W HN 0.429 nan 8.180 nan 0.000 0.579 156 G N 2.139 111.083 108.800 0.240 0.000 2.544 156 G HA2 0.335 4.295 3.960 0.000 0.000 0.242 156 G HA3 0.335 4.295 3.960 0.000 0.000 0.242 156 G C 0.515 175.484 174.900 0.115 0.000 1.247 156 G CA -0.379 44.793 45.100 0.120 0.000 0.840 156 G HN 0.437 nan 8.290 nan 0.000 0.578 157 R N 0.410 120.954 120.500 0.074 0.000 1.888 157 R HA 0.363 4.703 4.340 0.000 0.000 0.123 157 R C -0.046 176.283 176.300 0.048 0.000 1.949 157 R CA -0.335 55.802 56.100 0.061 0.000 1.713 157 R CB 0.337 30.665 30.300 0.047 0.000 1.367 157 R HN 0.630 nan 8.270 nan 0.000 0.489 158 E N -0.428 119.802 120.200 0.049 0.000 2.392 158 E HA 0.187 4.537 4.350 0.000 0.000 0.269 158 E C -1.472 175.174 176.600 0.076 0.000 0.924 158 E CA -0.704 55.758 56.400 0.104 0.000 0.784 158 E CB 1.471 31.270 29.700 0.165 0.000 1.292 158 E HN 0.167 nan 8.360 nan 0.000 0.447 159 W N 3.075 124.476 121.300 0.169 0.000 2.381 159 W HA 0.229 4.889 4.660 0.000 0.000 0.321 159 W C 0.250 176.918 176.519 0.248 0.000 1.407 159 W CA 0.054 57.494 57.345 0.158 0.000 1.274 159 W CB 0.011 29.544 29.460 0.123 0.000 1.310 159 W HN 0.304 nan 8.180 nan 0.000 0.551 160 I N 1.940 122.719 120.570 0.349 0.000 3.174 160 I HA 0.621 4.791 4.170 0.000 0.000 0.313 160 I C 0.055 176.315 176.117 0.239 0.000 1.155 160 I CA -1.540 59.964 61.300 0.340 0.000 0.977 160 I CB 1.264 39.389 38.000 0.209 0.000 1.248 160 I HN 0.352 nan 8.210 nan 0.000 0.453 161 C N 1.133 120.587 119.300 0.256 0.000 2.657 161 C HA 0.271 4.731 4.460 0.000 0.000 0.404 161 C C 1.560 176.609 174.990 0.099 0.000 1.291 161 C CA 0.311 59.424 59.018 0.159 0.000 2.218 161 C CB 0.518 28.369 27.740 0.186 0.000 2.687 161 C HN 1.058 nan 8.230 nan 0.000 0.634 162 D N 1.084 121.521 120.400 0.062 0.000 2.149 162 D HA -0.164 4.476 4.640 0.000 0.000 0.198 162 D C 2.223 178.548 176.300 0.041 0.000 0.990 162 D CA 1.965 55.988 54.000 0.038 0.000 0.839 162 D CB 0.112 40.924 40.800 0.021 0.000 0.948 162 D HN 0.760 nan 8.370 nan 0.000 0.460 163 S N -1.287 114.444 115.700 0.052 0.000 2.353 163 S HA -0.206 4.264 4.470 0.000 0.000 0.222 163 S C 2.208 176.843 174.600 0.059 0.000 1.035 163 S CA 1.527 59.757 58.200 0.050 0.000 1.025 163 S CB -0.810 62.425 63.200 0.059 0.000 0.902 163 S HN 0.558 nan 8.310 nan 0.000 0.440 164 C N 1.402 120.750 119.300 0.079 0.000 2.429 164 C HA 0.013 4.473 4.460 0.000 0.000 0.277 164 C C 2.670 177.704 174.990 0.073 0.000 1.262 164 C CA 1.162 60.233 59.018 0.088 0.000 1.733 164 C CB -1.969 25.834 27.740 0.106 0.000 2.010 164 C HN 0.802 nan 8.230 nan 0.000 0.483 165 N N 1.038 119.775 118.700 0.062 0.000 2.104 165 N HA -0.153 4.587 4.740 0.000 0.000 0.190 165 N C 1.708 177.232 175.510 0.024 0.000 1.024 165 N CA 2.609 55.684 53.050 0.042 0.000 0.853 165 N CB -0.292 38.213 38.487 0.030 0.000 1.008 165 N HN 0.643 nan 8.380 nan 0.000 0.424 166 T N -3.920 110.643 114.554 0.014 0.000 3.055 166 T HA 0.131 4.481 4.350 0.000 0.000 0.265 166 T C 1.932 176.607 174.700 -0.041 0.000 1.111 166 T CA 0.796 62.887 62.100 -0.014 0.000 1.118 166 T CB -0.588 68.270 68.868 -0.016 0.000 0.909 166 T HN 0.198 nan 8.240 nan 0.000 0.501 167 G N 1.834 110.632 108.800 -0.004 0.000 2.394 167 G HA2 0.025 3.985 3.960 0.000 0.000 0.214 167 G HA3 0.025 3.985 3.960 0.000 0.000 0.214 167 G C 1.456 176.370 174.900 0.023 0.000 1.176 167 G CA 0.430 45.532 45.100 0.003 0.000 0.786 167 G HN 0.497 nan 8.290 nan 0.000 0.533 168 L N 0.911 122.181 121.223 0.079 0.000 2.043 168 L HA -0.074 4.266 4.340 0.000 0.000 0.212 168 L C 3.146 180.048 176.870 0.053 0.000 1.075 168 L CA 1.247 56.154 54.840 0.112 0.000 0.752 168 L CB -0.743 41.361 42.059 0.075 0.000 0.891 168 L HN 0.334 nan 8.230 nan 0.000 0.432 169 G N -0.367 108.425 108.800 -0.014 0.000 2.432 169 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 169 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 169 G C 1.707 176.518 174.900 -0.147 0.000 1.135 169 G CA 0.376 45.452 45.100 -0.040 0.000 0.767 169 G HN 0.303 nan 8.290 nan 0.000 0.550 170 R N -0.703 119.609 120.500 -0.313 0.000 2.152 170 R HA -0.018 4.322 4.340 0.000 0.000 0.232 170 R C 0.948 176.821 176.300 -0.712 0.000 1.117 170 R CA 0.862 56.609 56.100 -0.589 0.000 0.981 170 R CB -0.226 29.564 30.300 -0.851 0.000 0.870 170 R HN 0.424 nan 8.270 nan 0.000 0.451 171 F N 0.587 120.523 119.950 -0.023 0.000 2.684 171 F HA 0.281 4.808 4.527 0.000 0.000 0.298 171 F C 0.170 176.009 175.800 0.064 0.000 1.120 171 F CA -0.702 57.298 58.000 0.000 0.000 1.332 171 F CB 0.013 39.059 39.000 0.078 0.000 0.986 171 F HN -0.171 nan 8.300 nan 0.000 0.524 172 K N -0.462 119.994 120.400 0.093 0.000 3.088 172 K HA -0.296 4.024 4.320 0.000 0.000 0.273 172 K C -0.630 176.091 176.600 0.202 0.000 1.111 172 K CA 0.887 57.256 56.287 0.136 0.000 0.803 172 K CB -1.743 30.836 32.500 0.132 0.000 1.226 172 K HN 0.282 nan 8.250 nan 0.000 0.485 173 D N -0.304 120.193 120.400 0.162 0.000 2.811 173 D HA -0.187 4.453 4.640 0.000 0.000 0.231 173 D C -0.487 175.864 176.300 0.084 0.000 1.157 173 D CA 1.400 55.448 54.000 0.080 0.000 0.716 173 D CB -0.808 39.947 40.800 -0.075 0.000 1.077 173 D HN 0.490 nan 8.370 nan 0.000 0.428 174 N N -0.513 118.299 118.700 0.187 0.000 2.442 174 N HA 0.290 5.030 4.740 0.000 0.000 0.274 174 N C -1.982 173.598 175.510 0.116 0.000 1.002 174 N CA -2.071 51.077 53.050 0.163 0.000 0.910 174 N CB 1.878 40.544 38.487 0.297 0.000 1.244 174 N HN -0.280 nan 8.380 nan 0.000 0.492 175 P HA -0.186 nan 4.420 nan 0.000 0.217 175 P C 1.219 178.482 177.300 -0.061 0.000 1.148 175 P CA 1.213 64.309 63.100 -0.006 0.000 0.828 175 P CB 0.444 32.132 31.700 -0.021 0.000 0.783 176 K N -0.728 119.583 120.400 -0.148 0.000 2.044 176 K HA -0.187 4.133 4.320 0.000 0.000 0.210 176 K C 1.656 178.051 176.600 -0.341 0.000 1.049 176 K CA 1.701 57.798 56.287 -0.317 0.000 0.927 176 K CB -0.520 31.651 32.500 -0.548 0.000 0.713 176 K HN 0.046 nan 8.250 nan 0.000 0.443 177 F N 0.937 120.894 119.950 0.011 0.000 2.367 177 F HA 0.028 4.555 4.527 0.000 0.000 0.298 177 F C 1.963 177.683 175.800 -0.134 0.000 1.094 177 F CA 0.500 58.498 58.000 -0.003 0.000 1.409 177 F CB -0.210 38.856 39.000 0.112 0.000 1.064 177 F HN -0.042 nan 8.300 nan 0.000 0.528 178 L N -0.434 120.792 121.223 0.006 0.000 2.093 178 L HA -0.138 4.202 4.340 0.000 0.000 0.208 178 L C 2.421 179.228 176.870 -0.105 0.000 1.085 178 L CA 1.069 55.829 54.840 -0.134 0.000 0.755 178 L CB -0.515 41.510 42.059 -0.057 0.000 0.904 178 L HN 0.027 nan 8.230 nan 0.000 0.435 179 E N 0.445 120.605 120.200 -0.067 0.000 2.106 179 E HA -0.183 4.167 4.350 0.000 0.000 0.192 179 E C 2.136 178.716 176.600 -0.034 0.000 0.984 179 E CA 0.958 57.327 56.400 -0.051 0.000 0.806 179 E CB -0.019 29.647 29.700 -0.056 0.000 0.750 179 E HN 0.473 nan 8.360 nan 0.000 0.458 180 K N 0.503 120.885 120.400 -0.029 0.000 2.097 180 K HA -0.081 4.239 4.320 0.000 0.000 0.206 180 K C 2.247 178.862 176.600 0.025 0.000 1.049 180 K CA 0.960 57.259 56.287 0.020 0.000 0.933 180 K CB -0.092 32.449 32.500 0.068 0.000 0.717 180 K HN -0.042 nan 8.250 nan 0.000 0.442 181 V N 1.930 121.800 119.914 -0.074 0.000 2.332 181 V HA -0.262 3.858 4.120 0.000 0.000 0.248 181 V C 2.201 178.318 176.094 0.038 0.000 1.055 181 V CA 1.655 63.897 62.300 -0.097 0.000 1.038 181 V CB -0.401 31.207 31.823 -0.359 0.000 0.651 181 V HN 0.276 nan 8.190 nan 0.000 0.450 182 I N -0.359 120.209 120.570 -0.003 0.000 2.179 182 I HA -0.190 3.980 4.170 0.000 0.000 0.242 182 I C 2.673 178.818 176.117 0.047 0.000 1.088 182 I CA 1.337 62.649 61.300 0.019 0.000 1.357 182 I CB -0.416 37.580 38.000 -0.007 0.000 1.051 182 I HN 0.296 nan 8.210 nan 0.000 0.409 183 E N 0.160 120.389 120.200 0.049 0.000 2.110 183 E HA -0.258 4.092 4.350 0.000 0.000 0.193 183 E C 1.947 178.593 176.600 0.077 0.000 0.988 183 E CA 1.358 57.784 56.400 0.043 0.000 0.804 183 E CB -0.553 29.168 29.700 0.035 0.000 0.745 183 E HN 0.574 nan 8.360 nan 0.000 0.458 184 Y N 1.291 121.603 120.300 0.020 0.000 2.145 184 Y HA -0.177 4.373 4.550 0.000 0.000 0.286 184 Y C 2.202 178.185 175.900 0.138 0.000 1.145 184 Y CA 1.487 59.639 58.100 0.087 0.000 1.148 184 Y CB -0.314 38.212 38.460 0.110 0.000 0.981 184 Y HN -0.066 nan 8.280 nan 0.000 0.507 185 L N 0.205 121.546 121.223 0.196 0.000 2.017 185 L HA -0.234 4.106 4.340 0.000 0.000 0.208 185 L C 2.471 179.351 176.870 0.016 0.000 1.073 185 L CA 1.710 56.612 54.840 0.105 0.000 0.745 185 L CB -0.568 41.569 42.059 0.130 0.000 0.894 185 L HN 0.152 nan 8.230 nan 0.000 0.432 186 K N 0.258 120.654 120.400 -0.007 0.000 2.097 186 K HA -0.237 4.083 4.320 0.000 0.000 0.206 186 K C 2.127 178.653 176.600 -0.123 0.000 1.049 186 K CA 1.244 57.504 56.287 -0.045 0.000 0.933 186 K CB -0.140 32.339 32.500 -0.035 0.000 0.717 186 K HN 0.183 nan 8.250 nan 0.000 0.442 187 K N 0.248 120.511 120.400 -0.228 0.000 2.211 187 K HA -0.174 4.146 4.320 0.000 0.000 0.204 187 K C 0.590 176.803 176.600 -0.645 0.000 1.047 187 K CA 1.450 57.453 56.287 -0.472 0.000 0.935 187 K CB 0.080 32.180 32.500 -0.668 0.000 0.728 187 K HN 0.166 nan 8.250 nan 0.000 0.452 188 Y N 0.709 120.920 120.300 -0.148 0.000 2.660 188 Y HA 0.280 4.830 4.550 0.000 0.000 0.254 188 Y C 0.201 176.051 175.900 -0.083 0.000 1.176 188 Y CA -0.766 57.255 58.100 -0.132 0.000 1.195 188 Y CB 0.156 38.495 38.460 -0.201 0.000 1.190 188 Y HN 0.060 nan 8.280 nan 0.000 0.535 189 E N 0.000 120.211 120.200 0.018 0.000 2.725 189 E HA 0.000 4.350 4.350 0.000 0.000 0.291 189 E CA 0.000 56.409 56.400 0.015 0.000 0.976 189 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 189 E HN 0.000 nan 8.360 nan 0.000 0.440