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 1qhf_1_B DATA FIRST_RESID 1 DATA SEQUENCE PKLVLVRHGQ SEWNEKNLFT GWVDVKLSAK GQQEAARAGE LLKEKKVYPD DATA SEQUENCE VLYTSKLSRA IQTANIALEK ADRLWIPVNR SWRLNERHYG DLQGKDKAET DATA SEQUENCE LKKFGEEKFN TYRRSFDVPP PPIDASSPFS QKGDERYKYV DPNVLPETES DATA SEQUENCE LALVIDRLLP YWQDVIAKDL LSGKTVMIAA HGNSLRGLVK HLEGISDADI DATA SEQUENCE AKLNIPTGIP LVFELDENLK PSKPSYYLDP EAAAAGAAAV 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.339 177.300 0.064 0.000 1.155 1 P CA 0.000 63.127 63.100 0.045 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 K N 0.562 120.999 120.400 0.062 0.000 2.378 2 K HA 0.673 4.997 4.320 0.006 0.000 0.252 2 K C -1.552 175.092 176.600 0.073 0.000 0.931 2 K CA -0.761 55.567 56.287 0.068 0.000 0.794 2 K CB 1.731 34.262 32.500 0.052 0.000 1.181 2 K HN 0.429 nan 8.250 nan 0.000 0.425 3 L N 4.411 125.691 121.223 0.095 0.000 2.362 3 L HA 0.544 4.888 4.340 0.006 0.000 0.275 3 L C -1.700 175.220 176.870 0.084 0.000 0.998 3 L CA -0.574 54.331 54.840 0.108 0.000 0.820 3 L CB 2.041 44.186 42.059 0.143 0.000 1.270 3 L HN 0.382 nan 8.230 nan 0.000 0.415 4 V N 6.094 126.044 119.914 0.060 0.000 2.487 4 V HA 0.513 4.637 4.120 0.006 0.000 0.298 4 V C -0.321 175.797 176.094 0.039 0.000 1.028 4 V CA -0.554 61.756 62.300 0.018 0.000 0.860 4 V CB 1.628 33.450 31.823 -0.001 0.000 0.991 4 V HN 0.615 nan 8.190 nan 0.000 0.427 5 L N 5.112 126.354 121.223 0.031 0.000 2.329 5 L HA 0.770 5.114 4.340 0.006 0.000 0.279 5 L C -0.910 175.976 176.870 0.027 0.000 1.014 5 L CA -0.838 54.025 54.840 0.038 0.000 0.814 5 L CB 2.123 44.217 42.059 0.058 0.000 1.257 5 L HN 0.355 nan 8.230 nan 0.000 0.424 6 V N 3.228 123.157 119.914 0.024 0.000 2.525 6 V HA 0.413 4.537 4.120 0.006 0.000 0.299 6 V C -0.187 175.903 176.094 -0.006 0.000 1.034 6 V CA -0.649 61.664 62.300 0.021 0.000 0.863 6 V CB 2.093 33.927 31.823 0.019 0.000 0.999 6 V HN 0.718 nan 8.190 nan 0.000 0.423 7 R N 2.962 123.452 120.500 -0.017 0.000 2.349 7 R HA 0.453 4.797 4.340 0.006 0.000 0.299 7 R C 0.104 176.330 176.300 -0.123 0.000 1.027 7 R CA -0.572 55.463 56.100 -0.108 0.000 0.958 7 R CB 0.794 31.032 30.300 -0.102 0.000 1.047 7 R HN 0.992 nan 8.270 nan 0.000 0.468 8 H N 1.250 120.285 119.070 -0.059 0.000 2.745 8 H HA 0.331 4.890 4.556 0.006 0.000 0.373 8 H C 0.486 175.820 175.328 0.010 0.000 1.226 8 H CA -0.103 55.924 56.048 -0.034 0.000 1.435 8 H CB 0.443 30.168 29.762 -0.062 0.000 1.461 8 H HN 0.709 nan 8.280 nan 0.000 0.616 9 G N -0.122 108.789 108.800 0.186 0.000 2.525 9 G HA2 0.137 4.100 3.960 0.006 0.000 0.287 9 G HA3 0.137 4.100 3.960 0.006 0.000 0.287 9 G C -0.669 174.373 174.900 0.236 0.000 1.350 9 G CA -0.919 44.259 45.100 0.130 0.000 1.039 9 G HN 0.926 nan 8.290 nan 0.000 0.513 10 Q N -0.308 119.579 119.800 0.145 0.000 2.283 10 Q HA 0.200 4.544 4.340 0.006 0.000 0.301 10 Q C 0.673 176.761 176.000 0.147 0.000 1.063 10 Q CA 0.003 55.895 55.803 0.147 0.000 0.952 10 Q CB 0.314 29.107 28.738 0.092 0.000 1.166 10 Q HN 0.573 nan 8.270 nan 0.000 0.381 11 S N 2.573 118.370 115.700 0.162 0.000 2.693 11 S HA 0.149 4.623 4.470 0.006 0.000 0.276 11 S C 0.584 175.253 174.600 0.115 0.000 1.192 11 S CA -0.447 57.814 58.200 0.103 0.000 0.994 11 S CB 1.287 64.539 63.200 0.086 0.000 1.012 11 S HN 0.790 nan 8.310 nan 0.000 0.550 12 E N -0.145 120.115 120.200 0.100 0.000 2.204 12 E HA -0.106 4.248 4.350 0.006 0.000 0.195 12 E C 0.724 177.508 176.600 0.307 0.000 0.990 12 E CA 1.117 57.613 56.400 0.159 0.000 0.821 12 E CB -0.110 29.676 29.700 0.144 0.000 0.750 12 E HN 0.782 nan 8.360 nan 0.000 0.477 13 W N 1.106 122.410 121.300 0.006 0.000 2.863 13 W HA 0.060 4.726 4.660 0.009 0.000 0.258 13 W C 1.955 178.461 176.519 -0.022 0.000 1.298 13 W CA -0.219 57.115 57.345 -0.018 0.000 1.451 13 W CB -0.539 28.903 29.460 -0.030 0.000 1.107 13 W HN 0.080 nan 8.180 nan 0.000 0.641 14 N N 1.043 119.878 118.700 0.224 0.000 2.270 14 N HA -0.158 4.585 4.740 0.006 0.000 0.181 14 N C 1.358 176.911 175.510 0.072 0.000 1.016 14 N CA 1.248 54.376 53.050 0.129 0.000 0.870 14 N CB -0.066 38.503 38.487 0.136 0.000 0.979 14 N HN 0.261 nan 8.380 nan 0.000 0.431 15 E N 0.231 120.482 120.200 0.086 0.000 2.153 15 E HA -0.089 4.265 4.350 0.006 0.000 0.194 15 E C 1.217 177.827 176.600 0.017 0.000 0.988 15 E CA 0.860 57.290 56.400 0.051 0.000 0.811 15 E CB 0.134 29.872 29.700 0.062 0.000 0.746 15 E HN 0.331 nan 8.360 nan 0.000 0.466 16 K N 0.153 120.556 120.400 0.006 0.000 2.404 16 K HA 0.066 4.390 4.320 0.006 0.000 0.194 16 K C 0.143 176.668 176.600 -0.124 0.000 1.023 16 K CA -0.047 56.203 56.287 -0.062 0.000 1.094 16 K CB 0.158 32.595 32.500 -0.105 0.000 0.841 16 K HN 0.108 nan 8.250 nan 0.000 0.523 17 N N 0.965 119.600 118.700 -0.108 0.000 2.815 17 N HA -0.164 4.579 4.740 0.006 0.000 0.248 17 N C -1.252 174.087 175.510 -0.285 0.000 1.110 17 N CA 0.017 52.966 53.050 -0.168 0.000 0.699 17 N CB -0.788 37.610 38.487 -0.149 0.000 1.040 17 N HN 0.092 nan 8.380 nan 0.000 0.555 18 L N 0.920 121.974 121.223 -0.282 0.000 2.334 18 L HA 0.554 4.898 4.340 0.006 0.000 0.276 18 L C 0.196 176.947 176.870 -0.199 0.000 1.014 18 L CA -0.877 53.734 54.840 -0.383 0.000 0.815 18 L CB 0.862 42.503 42.059 -0.698 0.000 1.268 18 L HN -0.115 nan 8.230 nan 0.000 0.428 19 F N 0.924 120.788 119.950 -0.145 0.000 2.538 19 F HA 0.102 4.633 4.527 0.006 0.000 0.371 19 F C 1.409 177.264 175.800 0.092 0.000 1.087 19 F CA 0.249 58.143 58.000 -0.178 0.000 1.250 19 F CB 0.752 39.437 39.000 -0.525 0.000 1.110 19 F HN 0.516 nan 8.300 nan 0.000 0.570 20 T N 1.115 115.906 114.554 0.395 0.000 3.053 20 T HA 0.356 4.710 4.350 0.006 0.000 0.236 20 T C 1.433 176.283 174.700 0.250 0.000 0.996 20 T CA 0.564 62.878 62.100 0.356 0.000 1.185 20 T CB -0.572 68.444 68.868 0.248 0.000 0.892 20 T HN 0.943 nan 8.240 nan 0.000 0.432 21 G N 1.001 109.998 108.800 0.328 0.000 2.583 21 G HA2 -0.265 3.699 3.960 0.006 0.000 0.292 21 G HA3 -0.265 3.699 3.960 0.006 0.000 0.292 21 G C 0.280 175.310 174.900 0.216 0.000 1.203 21 G CA 0.436 45.690 45.100 0.257 0.000 0.987 21 G HN 0.437 nan 8.290 nan 0.000 0.554 22 W N 1.038 122.234 121.300 -0.174 0.000 3.180 22 W HA 0.471 5.136 4.660 0.009 0.000 0.254 22 W C 1.327 177.807 176.519 -0.065 0.000 1.318 22 W CA 0.018 57.304 57.345 -0.098 0.000 1.608 22 W CB -0.774 28.665 29.460 -0.035 0.000 1.124 22 W HN 0.361 nan 8.180 nan 0.000 0.694 23 V N 1.655 121.621 119.914 0.086 0.000 2.655 23 V HA -0.129 3.995 4.120 0.006 0.000 0.300 23 V C 0.420 176.412 176.094 -0.171 0.000 1.044 23 V CA 0.047 62.316 62.300 -0.052 0.000 1.095 23 V CB 0.679 32.349 31.823 -0.255 0.000 0.952 23 V HN -0.177 nan 8.190 nan 0.000 0.485 24 D N 3.878 124.195 120.400 -0.138 0.000 2.713 24 D HA 0.263 4.907 4.640 0.006 0.000 0.229 24 D C 0.034 176.195 176.300 -0.231 0.000 1.136 24 D CA -0.142 53.770 54.000 -0.148 0.000 1.010 24 D CB 0.131 40.887 40.800 -0.074 0.000 1.084 24 D HN 0.476 nan 8.370 nan 0.000 0.495 25 V N -0.577 119.129 119.914 -0.347 0.000 2.997 25 V HA 0.510 4.634 4.120 0.006 0.000 0.311 25 V C 0.451 176.420 176.094 -0.208 0.000 1.066 25 V CA -0.793 61.286 62.300 -0.367 0.000 1.039 25 V CB 1.469 32.899 31.823 -0.655 0.000 1.081 25 V HN 0.023 nan 8.190 nan 0.000 0.467 26 K N 1.780 122.096 120.400 -0.141 0.000 2.109 26 K HA 0.580 4.904 4.320 0.006 0.000 0.243 26 K C -0.541 176.025 176.600 -0.057 0.000 1.006 26 K CA -0.805 55.430 56.287 -0.087 0.000 0.917 26 K CB 1.395 33.864 32.500 -0.051 0.000 1.081 26 K HN 0.609 nan 8.250 nan 0.000 0.468 27 L N 1.671 122.869 121.223 -0.041 0.000 2.461 27 L HA -0.011 4.333 4.340 0.006 0.000 0.272 27 L C 1.080 177.964 176.870 0.022 0.000 1.197 27 L CA -0.043 54.795 54.840 -0.003 0.000 0.836 27 L CB 0.657 42.719 42.059 0.005 0.000 1.105 27 L HN 0.802 nan 8.230 nan 0.000 0.477 28 S N 1.951 117.678 115.700 0.046 0.000 2.633 28 S HA 0.255 4.729 4.470 0.006 0.000 0.257 28 S C 1.178 175.800 174.600 0.038 0.000 1.265 28 S CA -0.142 58.087 58.200 0.048 0.000 0.980 28 S CB 1.097 64.333 63.200 0.060 0.000 1.017 28 S HN 0.685 nan 8.310 nan 0.000 0.577 29 A N 0.668 123.509 122.820 0.035 0.000 1.908 29 A HA -0.121 4.203 4.320 0.006 0.000 0.218 29 A C 2.204 179.806 177.584 0.030 0.000 1.181 29 A CA 1.930 53.984 52.037 0.029 0.000 0.627 29 A CB -1.032 17.984 19.000 0.026 0.000 0.818 29 A HN 0.926 nan 8.150 nan 0.000 0.445 30 K N -0.675 119.746 120.400 0.034 0.000 2.057 30 K HA -0.090 4.234 4.320 0.006 0.000 0.206 30 K C 2.072 178.696 176.600 0.040 0.000 1.050 30 K CA 1.329 57.636 56.287 0.034 0.000 0.935 30 K CB -0.574 31.948 32.500 0.035 0.000 0.715 30 K HN 0.372 nan 8.250 nan 0.000 0.439 31 G N 0.989 109.820 108.800 0.050 0.000 2.476 31 G HA2 -0.312 3.652 3.960 0.006 0.000 0.218 31 G HA3 -0.312 3.652 3.960 0.006 0.000 0.218 31 G C 1.314 176.243 174.900 0.049 0.000 1.164 31 G CA 0.896 46.033 45.100 0.063 0.000 0.768 31 G HN 0.449 nan 8.290 nan 0.000 0.560 32 Q N -0.243 119.579 119.800 0.036 0.000 2.135 32 Q HA -0.160 4.184 4.340 0.006 0.000 0.204 32 Q C 2.730 178.746 176.000 0.027 0.000 0.981 32 Q CA 1.456 57.276 55.803 0.027 0.000 0.856 32 Q CB -0.209 28.541 28.738 0.021 0.000 0.902 32 Q HN 0.612 nan 8.270 nan 0.000 0.425 33 Q N 0.483 120.299 119.800 0.027 0.000 2.119 33 Q HA -0.148 4.196 4.340 0.006 0.000 0.201 33 Q C 1.794 177.809 176.000 0.025 0.000 0.972 33 Q CA 0.948 56.765 55.803 0.024 0.000 0.847 33 Q CB 0.072 28.823 28.738 0.022 0.000 0.903 33 Q HN 0.458 nan 8.270 nan 0.000 0.433 34 E N 0.697 120.915 120.200 0.029 0.000 2.106 34 E HA -0.155 4.199 4.350 0.006 0.000 0.192 34 E C 1.952 178.571 176.600 0.031 0.000 0.984 34 E CA 0.856 57.273 56.400 0.029 0.000 0.806 34 E CB -0.077 29.644 29.700 0.035 0.000 0.750 34 E HN 0.324 nan 8.360 nan 0.000 0.458 35 A N 1.486 124.327 122.820 0.035 0.000 1.930 35 A HA -0.069 4.255 4.320 0.006 0.000 0.217 35 A C 2.375 179.974 177.584 0.025 0.000 1.175 35 A CA 1.527 53.582 52.037 0.031 0.000 0.627 35 A CB -0.480 18.538 19.000 0.030 0.000 0.815 35 A HN 0.283 nan 8.150 nan 0.000 0.443 36 A N -0.337 122.497 122.820 0.024 0.000 1.930 36 A HA -0.096 4.227 4.320 0.006 0.000 0.217 36 A C 2.162 179.760 177.584 0.023 0.000 1.175 36 A CA 1.922 53.972 52.037 0.022 0.000 0.627 36 A CB -0.400 18.613 19.000 0.021 0.000 0.815 36 A HN 0.436 nan 8.150 nan 0.000 0.443 37 R N 0.262 120.776 120.500 0.023 0.000 2.081 37 R HA -0.038 4.306 4.340 0.006 0.000 0.235 37 R C 2.159 178.474 176.300 0.025 0.000 1.131 37 R CA 1.866 57.980 56.100 0.023 0.000 0.960 37 R CB -0.842 29.470 30.300 0.020 0.000 0.856 37 R HN 0.396 nan 8.270 nan 0.000 0.436 38 A N -0.486 122.349 122.820 0.026 0.000 1.908 38 A HA -0.059 4.265 4.320 0.006 0.000 0.218 38 A C 2.372 179.972 177.584 0.025 0.000 1.181 38 A CA 1.765 53.819 52.037 0.028 0.000 0.627 38 A CB -1.394 17.623 19.000 0.028 0.000 0.818 38 A HN 0.530 nan 8.150 nan 0.000 0.445 39 G N -0.545 108.270 108.800 0.025 0.000 2.418 39 G HA2 -0.210 3.754 3.960 0.006 0.000 0.217 39 G HA3 -0.210 3.754 3.960 0.006 0.000 0.217 39 G C 1.421 176.341 174.900 0.033 0.000 1.158 39 G CA 0.993 46.109 45.100 0.027 0.000 0.771 39 G HN 0.661 nan 8.290 nan 0.000 0.545 40 E N 0.008 120.227 120.200 0.031 0.000 2.077 40 E HA -0.048 4.306 4.350 0.006 0.000 0.193 40 E C 2.561 179.179 176.600 0.030 0.000 0.989 40 E CA 0.552 56.972 56.400 0.033 0.000 0.800 40 E CB -0.185 29.532 29.700 0.028 0.000 0.746 40 E HN 0.389 nan 8.360 nan 0.000 0.452 41 L N 0.638 121.876 121.223 0.026 0.000 2.083 41 L HA -0.196 4.147 4.340 0.006 0.000 0.209 41 L C 2.419 179.294 176.870 0.009 0.000 1.083 41 L CA 0.792 55.646 54.840 0.022 0.000 0.752 41 L CB -0.364 41.713 42.059 0.030 0.000 0.899 41 L HN 0.171 nan 8.230 nan 0.000 0.433 42 L N -0.071 121.157 121.223 0.007 0.000 2.012 42 L HA -0.278 4.065 4.340 0.006 0.000 0.210 42 L C 2.718 179.567 176.870 -0.035 0.000 1.073 42 L CA 1.631 56.460 54.840 -0.018 0.000 0.748 42 L CB -0.546 41.517 42.059 0.007 0.000 0.891 42 L HN 0.259 nan 8.230 nan 0.000 0.431 43 K N 0.316 120.736 120.400 0.034 0.000 2.026 43 K HA -0.243 4.081 4.320 0.006 0.000 0.208 43 K C 2.116 178.741 176.600 0.041 0.000 1.048 43 K CA 1.647 57.986 56.287 0.088 0.000 0.929 43 K CB -0.060 32.507 32.500 0.112 0.000 0.713 43 K HN 0.238 nan 8.250 nan 0.000 0.439 44 E N 0.128 120.343 120.200 0.025 0.000 2.110 44 E HA -0.159 4.195 4.350 0.006 0.000 0.193 44 E C 0.964 177.560 176.600 -0.007 0.000 0.988 44 E CA 0.989 57.400 56.400 0.018 0.000 0.804 44 E CB 0.279 29.991 29.700 0.020 0.000 0.745 44 E HN 0.106 nan 8.360 nan 0.000 0.458 45 K N 0.680 121.061 120.400 -0.032 0.000 2.417 45 K HA 0.042 4.366 4.320 0.006 0.000 0.196 45 K C -0.164 176.360 176.600 -0.127 0.000 1.023 45 K CA 0.114 56.373 56.287 -0.047 0.000 1.122 45 K CB 0.292 32.786 32.500 -0.010 0.000 0.850 45 K HN 0.108 nan 8.250 nan 0.000 0.521 46 K N 0.370 120.629 120.400 -0.235 0.000 3.257 46 K HA -0.131 4.193 4.320 0.006 0.000 0.270 46 K C -0.718 175.449 176.600 -0.720 0.000 0.984 46 K CA 0.187 56.140 56.287 -0.557 0.000 0.739 46 K CB -1.809 30.533 32.500 -0.264 0.000 1.351 46 K HN -0.106 nan 8.250 nan 0.000 0.463 47 V N 2.159 121.720 119.914 -0.589 0.000 2.311 47 V HA 0.266 4.390 4.120 0.006 0.000 0.275 47 V C -0.619 175.280 176.094 -0.326 0.000 1.022 47 V CA -0.477 61.615 62.300 -0.347 0.000 0.830 47 V CB 0.255 31.992 31.823 -0.143 0.000 1.012 47 V HN 0.166 nan 8.190 nan 0.000 0.452 48 Y N 6.137 126.448 120.300 0.019 0.000 2.464 48 Y HA 0.495 5.048 4.550 0.005 0.000 0.326 48 Y C -2.202 173.686 175.900 -0.021 0.000 0.969 48 Y CA -3.680 54.420 58.100 -0.000 0.000 1.270 48 Y CB 1.016 39.492 38.460 0.027 0.000 1.103 48 Y HN 0.479 nan 8.280 nan 0.000 0.491 49 P HA 0.085 nan 4.420 nan 0.000 0.269 49 P C 0.121 177.396 177.300 -0.042 0.000 1.215 49 P CA 0.088 63.197 63.100 0.016 0.000 0.780 49 P CB 1.477 33.167 31.700 -0.016 0.000 0.898 50 D N -0.195 120.190 120.400 -0.026 0.000 2.388 50 D HA 0.110 4.754 4.640 0.006 0.000 0.208 50 D C 0.094 176.340 176.300 -0.089 0.000 1.035 50 D CA 0.621 54.593 54.000 -0.047 0.000 0.875 50 D CB 0.862 41.684 40.800 0.036 0.000 0.984 50 D HN 0.117 nan 8.370 nan 0.000 0.508 51 V N 1.004 120.878 119.914 -0.067 0.000 3.048 51 V HA 0.446 4.569 4.120 0.006 0.000 0.303 51 V C -2.073 173.967 176.094 -0.089 0.000 1.214 51 V CA -0.934 61.306 62.300 -0.100 0.000 0.984 51 V CB 2.714 34.502 31.823 -0.059 0.000 1.054 51 V HN -0.084 nan 8.190 nan 0.000 0.430 52 L N 6.190 127.303 121.223 -0.184 0.000 2.346 52 L HA 0.741 5.085 4.340 0.006 0.000 0.276 52 L C -1.728 174.985 176.870 -0.263 0.000 1.006 52 L CA -0.082 54.684 54.840 -0.124 0.000 0.817 52 L CB 1.802 43.791 42.059 -0.115 0.000 1.272 52 L HN 0.691 nan 8.230 nan 0.000 0.421 53 Y N 2.504 122.822 120.300 0.031 0.000 2.376 53 Y HA 0.688 5.239 4.550 0.001 0.000 0.340 53 Y C 0.364 176.292 175.900 0.047 0.000 0.965 53 Y CA -0.263 57.880 58.100 0.073 0.000 1.078 53 Y CB 2.263 40.800 38.460 0.129 0.000 1.193 53 Y HN 0.751 nan 8.280 nan 0.000 0.452 54 T N -1.504 113.141 114.554 0.151 0.000 2.887 54 T HA 0.675 5.029 4.350 0.006 0.000 0.292 54 T C 0.060 174.803 174.700 0.072 0.000 1.087 54 T CA -0.828 61.321 62.100 0.082 0.000 1.009 54 T CB 1.288 70.171 68.868 0.025 0.000 1.203 54 T HN 0.579 nan 8.240 nan 0.000 0.518 55 S N 0.370 116.104 115.700 0.057 0.000 2.632 55 S HA 0.378 4.852 4.470 0.006 0.000 0.267 55 S C 0.561 175.180 174.600 0.031 0.000 1.193 55 S CA -0.873 57.357 58.200 0.051 0.000 1.003 55 S CB 0.121 63.430 63.200 0.181 0.000 1.073 55 S HN 0.750 nan 8.310 nan 0.000 0.553 56 K N 0.108 120.512 120.400 0.007 0.000 2.446 56 K HA 0.334 4.658 4.320 0.006 0.000 0.203 56 K C -0.663 175.913 176.600 -0.039 0.000 1.027 56 K CA 0.020 56.296 56.287 -0.018 0.000 1.166 56 K CB -0.394 32.094 32.500 -0.019 0.000 0.869 56 K HN 0.461 nan 8.250 nan 0.000 0.504 57 L N 0.676 121.901 121.223 0.004 0.000 2.282 57 L HA 0.159 4.503 4.340 0.006 0.000 0.288 57 L C 1.358 178.222 176.870 -0.011 0.000 1.033 57 L CA -0.332 54.502 54.840 -0.011 0.000 0.807 57 L CB 1.780 43.836 42.059 -0.004 0.000 1.209 57 L HN 0.022 nan 8.230 nan 0.000 0.423 58 S N 2.133 117.800 115.700 -0.054 0.000 2.387 58 S HA -0.222 4.252 4.470 0.006 0.000 0.230 58 S C 1.923 176.472 174.600 -0.084 0.000 1.035 58 S CA 1.841 60.003 58.200 -0.064 0.000 1.014 58 S CB -0.272 62.886 63.200 -0.071 0.000 0.836 58 S HN 0.737 nan 8.310 nan 0.000 0.466 59 R N 1.791 122.211 120.500 -0.133 0.000 2.105 59 R HA 0.007 4.351 4.340 0.006 0.000 0.239 59 R C 2.250 178.415 176.300 -0.225 0.000 1.135 59 R CA 1.452 57.412 56.100 -0.233 0.000 0.967 59 R CB -0.670 29.371 30.300 -0.431 0.000 0.861 59 R HN 0.365 nan 8.270 nan 0.000 0.442 60 A N 1.556 124.269 122.820 -0.179 0.000 1.968 60 A HA 0.061 4.385 4.320 0.006 0.000 0.217 60 A C 2.230 179.782 177.584 -0.054 0.000 1.169 60 A CA 0.826 52.792 52.037 -0.118 0.000 0.638 60 A CB -0.270 18.608 19.000 -0.203 0.000 0.812 60 A HN 0.295 nan 8.150 nan 0.000 0.446 61 I N -0.651 119.893 120.570 -0.044 0.000 2.286 61 I HA -0.272 3.901 4.170 0.006 0.000 0.245 61 I C 2.730 178.830 176.117 -0.028 0.000 1.104 61 I CA 1.203 62.485 61.300 -0.030 0.000 1.397 61 I CB -0.460 37.523 38.000 -0.028 0.000 1.072 61 I HN 0.406 nan 8.210 nan 0.000 0.417 62 Q N 0.279 120.059 119.800 -0.034 0.000 2.096 62 Q HA -0.192 4.152 4.340 0.006 0.000 0.204 62 Q C 2.269 178.262 176.000 -0.012 0.000 0.982 62 Q CA 2.219 58.008 55.803 -0.024 0.000 0.850 62 Q CB -0.294 28.426 28.738 -0.030 0.000 0.901 62 Q HN 0.491 nan 8.270 nan 0.000 0.422 63 T N 0.937 115.487 114.554 -0.007 0.000 2.652 63 T HA -0.215 4.139 4.350 0.006 0.000 0.267 63 T C 1.892 176.595 174.700 0.006 0.000 1.039 63 T CA 1.447 63.555 62.100 0.015 0.000 1.153 63 T CB -0.384 68.512 68.868 0.047 0.000 0.863 63 T HN 0.433 nan 8.240 nan 0.000 0.428 64 A N 1.772 124.590 122.820 -0.004 0.000 1.940 64 A HA -0.173 4.151 4.320 0.006 0.000 0.219 64 A C 2.137 179.712 177.584 -0.016 0.000 1.176 64 A CA 1.963 53.993 52.037 -0.011 0.000 0.631 64 A CB -0.896 18.094 19.000 -0.017 0.000 0.814 64 A HN 0.653 nan 8.150 nan 0.000 0.446 65 N N -0.443 118.247 118.700 -0.016 0.000 2.142 65 N HA -0.066 4.678 4.740 0.006 0.000 0.186 65 N C 1.613 177.118 175.510 -0.007 0.000 1.023 65 N CA 1.346 54.386 53.050 -0.015 0.000 0.852 65 N CB -0.259 38.220 38.487 -0.014 0.000 0.998 65 N HN 0.507 nan 8.380 nan 0.000 0.424 66 I N 0.998 121.568 120.570 -0.001 0.000 2.286 66 I HA -0.184 3.990 4.170 0.006 0.000 0.245 66 I C 2.476 178.598 176.117 0.008 0.000 1.104 66 I CA 0.563 61.867 61.300 0.006 0.000 1.397 66 I CB -0.277 37.729 38.000 0.010 0.000 1.072 66 I HN 0.140 nan 8.210 nan 0.000 0.417 67 A N 0.950 123.775 122.820 0.007 0.000 1.902 67 A HA -0.145 4.179 4.320 0.006 0.000 0.217 67 A C 2.255 179.842 177.584 0.006 0.000 1.181 67 A CA 1.400 53.443 52.037 0.010 0.000 0.623 67 A CB -0.836 18.170 19.000 0.010 0.000 0.818 67 A HN 0.394 nan 8.150 nan 0.000 0.443 68 L N -0.814 120.403 121.223 -0.010 0.000 2.291 68 L HA -0.112 4.232 4.340 0.006 0.000 0.214 68 L C 2.512 179.374 176.870 -0.013 0.000 1.120 68 L CA 1.265 56.089 54.840 -0.026 0.000 0.799 68 L CB -0.346 41.673 42.059 -0.066 0.000 0.925 68 L HN 0.608 nan 8.230 nan 0.000 0.446 69 E N 0.455 120.655 120.200 -0.000 0.000 2.072 69 E HA -0.191 4.163 4.350 0.006 0.000 0.190 69 E C 1.838 178.453 176.600 0.025 0.000 0.982 69 E CA 0.819 57.227 56.400 0.014 0.000 0.803 69 E CB 0.326 30.034 29.700 0.014 0.000 0.755 69 E HN 0.231 nan 8.360 nan 0.000 0.453 70 K N 0.169 120.584 120.400 0.025 0.000 2.217 70 K HA -0.011 4.313 4.320 0.006 0.000 0.202 70 K C 1.653 178.282 176.600 0.049 0.000 1.051 70 K CA 0.996 57.304 56.287 0.034 0.000 0.952 70 K CB -0.190 32.329 32.500 0.031 0.000 0.736 70 K HN 0.144 nan 8.250 nan 0.000 0.453 71 A N 0.883 123.734 122.820 0.050 0.000 2.251 71 A HA 0.018 4.342 4.320 0.006 0.000 0.209 71 A C -0.355 177.283 177.584 0.091 0.000 1.187 71 A CA 0.282 52.371 52.037 0.087 0.000 0.823 71 A CB -0.271 18.780 19.000 0.085 0.000 0.846 71 A HN 0.339 nan 8.150 nan 0.000 0.486 72 D N -1.294 119.140 120.400 0.058 0.000 2.699 72 D HA -0.136 4.508 4.640 0.006 0.000 0.239 72 D C 0.343 176.673 176.300 0.049 0.000 1.136 72 D CA 0.770 54.807 54.000 0.061 0.000 0.668 72 D CB -0.637 40.205 40.800 0.070 0.000 1.060 72 D HN 0.492 nan 8.370 nan 0.000 0.429 73 R N 0.096 120.568 120.500 -0.047 0.000 2.688 73 R HA 0.208 4.552 4.340 0.006 0.000 0.396 73 R C 1.149 177.210 176.300 -0.398 0.000 1.081 73 R CA -0.314 55.614 56.100 -0.286 0.000 1.093 73 R CB 0.218 30.361 30.300 -0.262 0.000 1.338 73 R HN 0.255 nan 8.270 nan 0.000 0.613 74 L N 0.653 121.784 121.223 -0.154 0.000 2.291 74 L HA -0.089 4.255 4.340 0.006 0.000 0.214 74 L C 2.167 178.984 176.870 -0.089 0.000 1.120 74 L CA 1.069 55.851 54.840 -0.096 0.000 0.799 74 L CB -0.210 41.861 42.059 0.020 0.000 0.925 74 L HN 0.503 nan 8.230 nan 0.000 0.446 75 W N 1.840 123.133 121.300 -0.012 0.000 2.699 75 W HA 0.047 4.706 4.660 -0.001 0.000 0.249 75 W C 0.971 177.479 176.519 -0.019 0.000 1.280 75 W CA -0.462 56.873 57.345 -0.017 0.000 1.345 75 W CB -1.120 28.328 29.460 -0.020 0.000 1.128 75 W HN 0.045 nan 8.180 nan 0.000 0.642 76 I N 1.510 121.741 120.570 -0.565 0.000 2.836 76 I HA 0.230 4.404 4.170 0.006 0.000 0.285 76 I C -1.814 174.215 176.117 -0.147 0.000 1.174 76 I CA -2.033 59.000 61.300 -0.446 0.000 1.405 76 I CB -0.422 37.214 38.000 -0.607 0.000 1.385 76 I HN -0.370 nan 8.210 nan 0.000 0.594 77 P HA 0.206 nan 4.420 nan 0.000 0.269 77 P C -0.851 176.361 177.300 -0.146 0.000 1.209 77 P CA -0.187 62.870 63.100 -0.071 0.000 0.776 77 P CB 0.971 32.637 31.700 -0.056 0.000 0.876 78 V N 3.363 123.196 119.914 -0.134 0.000 2.588 78 V HA 0.406 4.530 4.120 0.006 0.000 0.304 78 V C -0.217 175.772 176.094 -0.175 0.000 1.042 78 V CA -0.618 61.583 62.300 -0.165 0.000 0.877 78 V CB 1.806 33.571 31.823 -0.096 0.000 0.996 78 V HN 0.518 nan 8.190 nan 0.000 0.425 79 N N 3.956 122.489 118.700 -0.278 0.000 2.269 79 N HA 0.638 5.381 4.740 0.006 0.000 0.304 79 N C -0.973 174.528 175.510 -0.014 0.000 1.072 79 N CA -0.782 52.168 53.050 -0.167 0.000 0.802 79 N CB 3.017 41.342 38.487 -0.271 0.000 1.348 79 N HN 0.572 nan 8.380 nan 0.000 0.484 80 R N 0.125 120.664 120.500 0.064 0.000 2.807 80 R HA 0.670 5.014 4.340 0.006 0.000 0.276 80 R C -0.794 175.529 176.300 0.039 0.000 0.979 80 R CA -0.848 55.290 56.100 0.063 0.000 0.928 80 R CB 2.232 32.548 30.300 0.026 0.000 1.191 80 R HN 0.507 nan 8.270 nan 0.000 0.471 81 S N 0.884 116.543 115.700 -0.068 0.000 2.537 81 S HA 0.223 4.697 4.470 0.006 0.000 0.270 81 S C 0.191 174.694 174.600 -0.162 0.000 1.142 81 S CA -0.936 57.114 58.200 -0.250 0.000 0.870 81 S CB 0.843 63.457 63.200 -0.977 0.000 1.112 81 S HN 0.854 nan 8.310 nan 0.000 0.466 82 W N 4.564 125.782 121.300 -0.136 0.000 2.465 82 W HA 0.019 4.680 4.660 0.000 0.000 0.268 82 W C 0.877 177.281 176.519 -0.192 0.000 1.242 82 W CA 0.425 57.684 57.345 -0.143 0.000 1.248 82 W CB -0.530 28.919 29.460 -0.019 0.000 1.118 82 W HN 0.689 nan 8.180 nan 0.000 0.587 83 R N 0.999 120.851 120.500 -1.080 0.000 2.285 83 R HA 0.002 4.346 4.340 0.006 0.000 0.213 83 R C 2.037 178.058 176.300 -0.465 0.000 1.068 83 R CA 0.886 56.351 56.100 -1.058 0.000 1.004 83 R CB -0.272 29.405 30.300 -1.038 0.000 0.873 83 R HN 0.295 nan 8.270 nan 0.000 0.467 84 L N 0.376 121.408 121.223 -0.318 0.000 2.592 84 L HA 0.078 4.422 4.340 0.006 0.000 0.227 84 L C 0.032 176.906 176.870 0.005 0.000 1.127 84 L CA -0.330 54.451 54.840 -0.098 0.000 0.884 84 L CB -0.187 41.858 42.059 -0.024 0.000 1.065 84 L HN 0.047 nan 8.230 nan 0.000 0.457 85 N N 1.177 119.814 118.700 -0.106 0.000 2.416 85 N HA -0.029 4.715 4.740 0.006 0.000 0.246 85 N C 0.336 175.767 175.510 -0.131 0.000 1.260 85 N CA 0.094 53.006 53.050 -0.230 0.000 0.897 85 N CB 0.352 38.400 38.487 -0.732 0.000 1.110 85 N HN 0.014 nan 8.380 nan 0.000 0.439 86 E N 1.002 120.956 120.200 -0.410 0.000 2.485 86 E HA -0.141 4.213 4.350 0.006 0.000 0.266 86 E C 0.081 176.762 176.600 0.134 0.000 1.137 86 E CA -0.049 56.265 56.400 -0.143 0.000 1.010 86 E CB 0.517 30.045 29.700 -0.285 0.000 0.986 86 E HN 0.286 nan 8.360 nan 0.000 0.460 87 R N 2.824 123.385 120.500 0.102 0.000 2.623 87 R HA -0.067 4.277 4.340 0.006 0.000 0.271 87 R C -0.447 175.939 176.300 0.143 0.000 1.043 87 R CA -0.072 56.080 56.100 0.086 0.000 1.083 87 R CB 0.091 30.309 30.300 -0.136 0.000 0.974 87 R HN 0.687 nan 8.270 nan 0.000 0.436 88 H N 4.101 123.170 119.070 -0.002 0.000 2.767 88 H HA -0.025 4.534 4.556 0.006 0.000 0.316 88 H C -0.443 174.759 175.328 -0.211 0.000 1.059 88 H CA 0.257 56.156 56.048 -0.249 0.000 1.461 88 H CB 0.537 29.869 29.762 -0.716 0.000 1.475 88 H HN 0.564 nan 8.280 nan 0.000 0.531 89 Y N 4.043 124.207 120.300 -0.227 0.000 2.470 89 Y HA 0.087 4.642 4.550 0.007 0.000 0.284 89 Y C 1.704 177.509 175.900 -0.158 0.000 1.188 89 Y CA 0.652 58.643 58.100 -0.182 0.000 1.269 89 Y CB -0.103 38.247 38.460 -0.183 0.000 1.094 89 Y HN 1.092 nan 8.280 nan 0.000 0.518 90 G N 0.694 109.611 108.800 0.196 0.000 2.614 90 G HA2 -0.486 3.478 3.960 0.006 0.000 0.303 90 G HA3 -0.486 3.478 3.960 0.006 0.000 0.303 90 G C 0.873 175.816 174.900 0.071 0.000 1.270 90 G CA 0.707 45.886 45.100 0.131 0.000 0.988 90 G HN 0.359 nan 8.290 nan 0.000 0.551 91 D N 0.408 120.809 120.400 0.002 0.000 2.371 91 D HA 0.135 4.779 4.640 0.006 0.000 0.221 91 D C 2.506 178.822 176.300 0.027 0.000 0.986 91 D CA 0.776 54.797 54.000 0.035 0.000 0.899 91 D CB -0.156 40.659 40.800 0.024 0.000 0.902 91 D HN 0.379 nan 8.370 nan 0.000 0.530 92 L N -0.040 121.146 121.223 -0.063 0.000 2.478 92 L HA 0.058 4.402 4.340 0.006 0.000 0.223 92 L C 0.753 177.592 176.870 -0.051 0.000 1.140 92 L CA 0.250 55.005 54.840 -0.143 0.000 0.842 92 L CB -0.321 41.381 42.059 -0.595 0.000 0.953 92 L HN 0.001 nan 8.230 nan 0.000 0.452 93 Q N 0.627 120.437 119.800 0.018 0.000 2.286 93 Q HA 0.140 4.484 4.340 0.006 0.000 0.290 93 Q C 1.151 177.100 176.000 -0.085 0.000 1.049 93 Q CA 0.822 56.660 55.803 0.058 0.000 0.923 93 Q CB 0.462 29.253 28.738 0.088 0.000 1.183 93 Q HN 0.414 nan 8.270 nan 0.000 0.383 94 G N 2.475 111.120 108.800 -0.259 0.000 2.176 94 G HA2 -0.267 3.697 3.960 0.006 0.000 0.253 94 G HA3 -0.267 3.697 3.960 0.006 0.000 0.253 94 G C -0.076 174.531 174.900 -0.490 0.000 0.979 94 G CA -0.077 44.448 45.100 -0.958 0.000 0.641 94 G HN 0.468 nan 8.290 nan 0.000 0.530 95 K N 0.632 120.938 120.400 -0.158 0.000 2.118 95 K HA 0.379 4.703 4.320 0.006 0.000 0.254 95 K C -0.615 175.935 176.600 -0.084 0.000 0.961 95 K CA -0.803 55.470 56.287 -0.023 0.000 0.876 95 K CB 1.313 33.908 32.500 0.158 0.000 1.077 95 K HN 0.173 nan 8.250 nan 0.000 0.440 96 D N 2.183 122.523 120.400 -0.099 0.000 2.383 96 D HA -0.001 4.643 4.640 0.006 0.000 0.252 96 D C 0.346 176.569 176.300 -0.127 0.000 1.166 96 D CA 0.328 54.230 54.000 -0.164 0.000 0.879 96 D CB 0.966 41.695 40.800 -0.119 0.000 1.164 96 D HN 0.391 nan 8.370 nan 0.000 0.462 97 K N 2.633 122.837 120.400 -0.328 0.000 2.148 97 K HA -0.111 4.213 4.320 0.006 0.000 0.204 97 K C 1.783 178.381 176.600 -0.004 0.000 1.050 97 K CA 1.071 57.200 56.287 -0.264 0.000 0.942 97 K CB 0.083 32.319 32.500 -0.439 0.000 0.724 97 K HN 0.451 nan 8.250 nan 0.000 0.446 98 A N 1.694 124.460 122.820 -0.091 0.000 1.897 98 A HA -0.144 4.180 4.320 0.006 0.000 0.215 98 A C 1.894 179.438 177.584 -0.066 0.000 1.181 98 A CA 1.213 53.186 52.037 -0.107 0.000 0.620 98 A CB -0.165 18.776 19.000 -0.097 0.000 0.821 98 A HN 0.125 nan 8.150 nan 0.000 0.443 99 E N 0.057 120.245 120.200 -0.021 0.000 2.077 99 E HA -0.123 4.231 4.350 0.006 0.000 0.193 99 E C 2.092 178.740 176.600 0.080 0.000 0.989 99 E CA 1.721 58.125 56.400 0.007 0.000 0.800 99 E CB -1.177 28.525 29.700 0.002 0.000 0.746 99 E HN 0.582 nan 8.360 nan 0.000 0.452 100 T N 2.375 117.056 114.554 0.212 0.000 2.720 100 T HA -0.164 4.190 4.350 0.006 0.000 0.268 100 T C 1.908 176.870 174.700 0.438 0.000 1.037 100 T CA 1.264 63.636 62.100 0.453 0.000 1.144 100 T CB -0.328 69.006 68.868 0.775 0.000 0.864 100 T HN 0.063 nan 8.240 nan 0.000 0.444 101 L N 1.352 122.627 121.223 0.087 0.000 2.046 101 L HA -0.019 4.325 4.340 0.006 0.000 0.208 101 L C 2.089 178.909 176.870 -0.084 0.000 1.077 101 L CA 1.804 56.450 54.840 -0.324 0.000 0.747 101 L CB -0.588 40.939 42.059 -0.887 0.000 0.896 101 L HN 0.089 nan 8.230 nan 0.000 0.432 102 K N -0.471 119.891 120.400 -0.062 0.000 2.147 102 K HA -0.195 4.129 4.320 0.006 0.000 0.205 102 K C 2.137 178.725 176.600 -0.019 0.000 1.049 102 K CA 1.534 57.797 56.287 -0.040 0.000 0.936 102 K CB -0.159 32.314 32.500 -0.045 0.000 0.722 102 K HN 0.347 nan 8.250 nan 0.000 0.446 103 K N -0.209 120.185 120.400 -0.010 0.000 2.211 103 K HA -0.003 4.320 4.320 0.006 0.000 0.201 103 K C 1.007 177.498 176.600 -0.181 0.000 1.052 103 K CA 0.827 57.038 56.287 -0.125 0.000 0.973 103 K CB 0.259 32.634 32.500 -0.208 0.000 0.766 103 K HN 0.002 nan 8.250 nan 0.000 0.466 104 F N 0.231 120.246 119.950 0.107 0.000 2.720 104 F HA 0.310 4.841 4.527 0.007 0.000 0.301 104 F C 0.745 176.584 175.800 0.065 0.000 1.103 104 F CA 0.523 58.588 58.000 0.110 0.000 1.291 104 F CB 1.192 40.304 39.000 0.187 0.000 1.086 104 F HN 0.175 nan 8.300 nan 0.000 0.592 105 G N 0.722 109.646 108.800 0.208 0.000 2.730 105 G HA2 -0.226 3.737 3.960 0.006 0.000 0.686 105 G HA3 -0.226 3.737 3.960 0.006 0.000 0.686 105 G C 0.559 175.535 174.900 0.127 0.000 1.343 105 G CA -0.083 45.084 45.100 0.111 0.000 0.826 105 G HN 0.194 nan 8.290 nan 0.000 0.582 106 E N -0.288 119.950 120.200 0.064 0.000 2.070 106 E HA -0.232 4.122 4.350 0.006 0.000 0.197 106 E C 2.104 178.780 176.600 0.127 0.000 1.004 106 E CA 1.872 58.322 56.400 0.082 0.000 0.805 106 E CB -0.069 29.656 29.700 0.042 0.000 0.744 106 E HN 0.663 nan 8.360 nan 0.000 0.451 107 E N 0.597 120.840 120.200 0.072 0.000 2.038 107 E HA -0.238 4.116 4.350 0.006 0.000 0.195 107 E C 2.085 178.670 176.600 -0.024 0.000 1.000 107 E CA 1.331 57.750 56.400 0.031 0.000 0.803 107 E CB -0.003 29.705 29.700 0.014 0.000 0.750 107 E HN 0.110 nan 8.360 nan 0.000 0.448 108 K N -0.462 119.905 120.400 -0.055 0.000 2.097 108 K HA -0.141 4.183 4.320 0.006 0.000 0.206 108 K C 2.080 178.446 176.600 -0.389 0.000 1.049 108 K CA 1.213 57.312 56.287 -0.312 0.000 0.933 108 K CB -0.272 32.079 32.500 -0.249 0.000 0.717 108 K HN 0.151 nan 8.250 nan 0.000 0.442 109 F N 3.304 123.160 119.950 -0.157 0.000 2.113 109 F HA -0.228 4.304 4.527 0.007 0.000 0.297 109 F C 1.918 177.725 175.800 0.012 0.000 1.103 109 F CA 1.788 59.782 58.000 -0.011 0.000 1.248 109 F CB -0.252 38.824 39.000 0.127 0.000 0.999 109 F HN 0.121 nan 8.300 nan 0.000 0.475 110 N N -0.815 118.003 118.700 0.196 0.000 2.331 110 N HA -0.127 4.617 4.740 0.006 0.000 0.180 110 N C 1.470 176.976 175.510 -0.007 0.000 1.019 110 N CA 1.767 54.879 53.050 0.102 0.000 0.881 110 N CB -1.510 37.070 38.487 0.154 0.000 0.972 110 N HN 0.234 nan 8.380 nan 0.000 0.435 111 T N 0.536 115.040 114.554 -0.083 0.000 2.674 111 T HA -0.100 4.254 4.350 0.006 0.000 0.265 111 T C 1.263 175.936 174.700 -0.045 0.000 1.039 111 T CA 1.278 63.316 62.100 -0.103 0.000 1.150 111 T CB -0.415 68.319 68.868 -0.223 0.000 0.864 111 T HN 0.143 nan 8.240 nan 0.000 0.427 112 Y N 1.600 121.809 120.300 -0.152 0.000 2.224 112 Y HA 0.007 4.562 4.550 0.007 0.000 0.289 112 Y C 2.599 178.402 175.900 -0.162 0.000 1.146 112 Y CA 0.386 58.365 58.100 -0.201 0.000 1.182 112 Y CB -0.543 37.726 38.460 -0.319 0.000 0.983 112 Y HN 0.132 nan 8.280 nan 0.000 0.524 113 R N -0.375 120.110 120.500 -0.025 0.000 2.073 113 R HA -0.012 4.332 4.340 0.006 0.000 0.229 113 R C 1.468 177.788 176.300 0.033 0.000 1.120 113 R CA 1.221 57.325 56.100 0.007 0.000 0.967 113 R CB -0.047 30.208 30.300 -0.074 0.000 0.862 113 R HN 0.234 nan 8.270 nan 0.000 0.436 114 R N 0.174 120.692 120.500 0.029 0.000 2.566 114 R HA 0.113 4.457 4.340 0.006 0.000 0.388 114 R C -0.047 176.287 176.300 0.058 0.000 0.989 114 R CA -0.079 56.050 56.100 0.049 0.000 1.164 114 R CB 1.253 31.592 30.300 0.064 0.000 1.459 114 R HN 0.090 nan 8.270 nan 0.000 0.553 115 S N -0.484 115.242 115.700 0.044 0.000 2.589 115 S HA 0.031 4.505 4.470 0.006 0.000 0.265 115 S C 0.799 175.469 174.600 0.118 0.000 1.342 115 S CA -0.522 57.720 58.200 0.070 0.000 1.005 115 S CB 0.651 63.877 63.200 0.043 0.000 0.909 115 S HN 0.221 nan 8.310 nan 0.000 0.555 116 F N 1.510 121.454 119.950 -0.010 0.000 2.187 116 F HA 0.089 4.619 4.527 0.006 0.000 0.295 116 F C 1.353 177.143 175.800 -0.017 0.000 1.091 116 F CA 1.517 59.509 58.000 -0.013 0.000 1.308 116 F CB -0.133 38.862 39.000 -0.008 0.000 1.030 116 F HN 0.753 nan 8.300 nan 0.000 0.487 117 D N -0.672 119.688 120.400 -0.067 0.000 2.563 117 D HA 0.161 4.805 4.640 0.006 0.000 0.237 117 D C -0.705 175.544 176.300 -0.084 0.000 1.282 117 D CA 0.197 54.089 54.000 -0.180 0.000 0.816 117 D CB -0.562 40.166 40.800 -0.121 0.000 1.066 117 D HN 0.027 nan 8.370 nan 0.000 0.501 118 V N 2.518 122.411 119.914 -0.036 0.000 2.328 118 V HA 0.415 4.539 4.120 0.006 0.000 0.278 118 V C -2.228 173.867 176.094 0.001 0.000 1.021 118 V CA -1.453 60.848 62.300 0.001 0.000 0.838 118 V CB 1.617 33.463 31.823 0.037 0.000 0.999 118 V HN 0.044 nan 8.190 nan 0.000 0.447 119 P HA 0.402 nan 4.420 nan 0.000 0.276 119 P C -2.743 174.453 177.300 -0.175 0.000 1.244 119 P CA -2.003 61.027 63.100 -0.117 0.000 0.801 119 P CB 0.234 31.851 31.700 -0.138 0.000 1.006 120 P HA 0.217 nan 4.420 nan 0.000 0.271 120 P C -2.400 174.620 177.300 -0.468 0.000 1.244 120 P CA -1.335 61.311 63.100 -0.757 0.000 0.793 120 P CB -1.472 29.907 31.700 -0.534 0.000 0.984 121 P HA 0.135 nan 4.420 nan 0.000 0.269 121 P C -2.314 174.899 177.300 -0.145 0.000 1.209 121 P CA -1.160 61.813 63.100 -0.210 0.000 0.776 121 P CB -1.172 30.456 31.700 -0.120 0.000 0.876 122 P HA 0.100 nan 4.420 nan 0.000 0.268 122 P C 0.226 177.499 177.300 -0.046 0.000 1.205 122 P CA 0.175 63.220 63.100 -0.092 0.000 0.771 122 P CB 0.569 32.213 31.700 -0.092 0.000 0.858 123 I N 1.552 122.109 120.570 -0.023 0.000 2.882 123 I HA 0.062 4.236 4.170 0.006 0.000 0.286 123 I C 0.618 176.740 176.117 0.009 0.000 1.139 123 I CA 0.003 61.324 61.300 0.034 0.000 1.379 123 I CB 0.575 38.645 38.000 0.117 0.000 1.410 123 I HN 0.310 nan 8.210 nan 0.000 0.594 124 D N 3.292 123.709 120.400 0.028 0.000 2.294 124 D HA 0.398 5.042 4.640 0.006 0.000 0.250 124 D C 0.749 177.052 176.300 0.004 0.000 1.058 124 D CA 0.231 54.236 54.000 0.008 0.000 0.950 124 D CB 1.750 42.556 40.800 0.011 0.000 1.158 124 D HN 0.587 nan 8.370 nan 0.000 0.453 125 A N 1.106 123.919 122.820 -0.012 0.000 1.933 125 A HA -0.147 4.177 4.320 0.006 0.000 0.218 125 A C 2.083 179.660 177.584 -0.012 0.000 1.175 125 A CA 2.009 54.036 52.037 -0.017 0.000 0.628 125 A CB -0.948 18.036 19.000 -0.026 0.000 0.814 125 A HN 0.584 nan 8.150 nan 0.000 0.444 126 S N -0.041 115.653 115.700 -0.011 0.000 2.356 126 S HA -0.093 4.381 4.470 0.006 0.000 0.223 126 S C 1.298 175.883 174.600 -0.026 0.000 1.032 126 S CA 0.880 59.069 58.200 -0.017 0.000 1.005 126 S CB -1.164 62.027 63.200 -0.014 0.000 0.867 126 S HN 0.745 nan 8.310 nan 0.000 0.449 127 S N 3.572 119.267 115.700 -0.009 0.000 2.930 127 S HA -0.032 4.441 4.470 0.006 0.000 0.351 127 S C -1.132 173.409 174.600 -0.098 0.000 1.210 127 S CA -0.092 58.100 58.200 -0.015 0.000 0.993 127 S CB 0.447 63.692 63.200 0.075 0.000 0.682 127 S HN 0.441 nan 8.310 nan 0.000 0.484 128 P HA 0.066 nan 4.420 nan 0.000 0.233 128 P C 0.351 177.325 177.300 -0.543 0.000 1.167 128 P CA 0.849 63.670 63.100 -0.465 0.000 0.770 128 P CB -0.025 31.267 31.700 -0.680 0.000 0.837 129 F N -0.239 119.778 119.950 0.111 0.000 2.668 129 F HA 0.269 4.799 4.527 0.006 0.000 0.297 129 F C 1.355 177.218 175.800 0.105 0.000 1.124 129 F CA -0.650 57.431 58.000 0.134 0.000 1.353 129 F CB -0.517 38.592 39.000 0.182 0.000 0.992 129 F HN -0.171 nan 8.300 nan 0.000 0.524 130 S N -0.106 115.696 115.700 0.170 0.000 2.616 130 S HA 0.306 4.780 4.470 0.006 0.000 0.277 130 S C 0.781 175.474 174.600 0.154 0.000 1.234 130 S CA -0.283 58.008 58.200 0.151 0.000 1.028 130 S CB 1.400 64.646 63.200 0.077 0.000 0.988 130 S HN 0.252 nan 8.310 nan 0.000 0.522 131 Q N 1.354 121.261 119.800 0.179 0.000 2.219 131 Q HA 0.303 4.647 4.340 0.006 0.000 0.209 131 Q C -0.245 175.856 176.000 0.169 0.000 0.854 131 Q CA 0.042 55.990 55.803 0.241 0.000 0.960 131 Q CB 0.233 29.229 28.738 0.430 0.000 1.116 131 Q HN 0.657 nan 8.270 nan 0.000 0.500 132 K N 0.296 120.734 120.400 0.064 0.000 2.453 132 K HA 0.183 4.507 4.320 0.006 0.000 0.280 132 K C 0.662 177.283 176.600 0.035 0.000 1.045 132 K CA 1.119 57.413 56.287 0.012 0.000 1.059 132 K CB -0.207 32.275 32.500 -0.031 0.000 0.901 132 K HN 0.345 nan 8.250 nan 0.000 0.475 133 G N 3.073 111.896 108.800 0.038 0.000 2.157 133 G HA2 -0.260 3.704 3.960 0.006 0.000 0.248 133 G HA3 -0.260 3.704 3.960 0.006 0.000 0.248 133 G C -0.098 174.824 174.900 0.037 0.000 0.979 133 G CA 0.179 45.291 45.100 0.020 0.000 0.650 133 G HN 0.804 nan 8.290 nan 0.000 0.529 134 D N 0.416 120.882 120.400 0.109 0.000 2.455 134 D HA 0.115 4.759 4.640 0.006 0.000 0.241 134 D C 1.296 177.580 176.300 -0.027 0.000 1.138 134 D CA 0.325 54.371 54.000 0.077 0.000 0.877 134 D CB 0.597 41.514 40.800 0.194 0.000 1.187 134 D HN 0.419 nan 8.370 nan 0.000 0.451 135 E N 3.232 123.382 120.200 -0.083 0.000 2.160 135 E HA -0.231 4.122 4.350 0.006 0.000 0.195 135 E C 1.904 178.388 176.600 -0.194 0.000 0.991 135 E CA 0.805 57.130 56.400 -0.125 0.000 0.810 135 E CB 0.114 29.758 29.700 -0.094 0.000 0.742 135 E HN 0.533 nan 8.360 nan 0.000 0.466 136 R N -0.642 119.671 120.500 -0.312 0.000 2.316 136 R HA -0.112 4.232 4.340 0.006 0.000 0.202 136 R C 0.445 176.442 176.300 -0.504 0.000 1.029 136 R CA 0.966 56.813 56.100 -0.422 0.000 1.018 136 R CB -0.165 29.811 30.300 -0.541 0.000 0.888 136 R HN 0.229 nan 8.270 nan 0.000 0.471 137 Y N 1.537 121.815 120.300 -0.036 0.000 2.584 137 Y HA 0.230 4.783 4.550 0.004 0.000 0.254 137 Y C 1.420 177.244 175.900 -0.125 0.000 1.177 137 Y CA -0.840 57.225 58.100 -0.059 0.000 1.216 137 Y CB 0.518 38.947 38.460 -0.052 0.000 1.172 137 Y HN 0.114 nan 8.280 nan 0.000 0.529 138 K N -0.784 119.530 120.400 -0.143 0.000 2.362 138 K HA -0.145 4.179 4.320 0.006 0.000 0.200 138 K C 0.134 176.464 176.600 -0.449 0.000 1.046 138 K CA 1.585 57.673 56.287 -0.331 0.000 0.952 138 K CB -0.357 31.837 32.500 -0.510 0.000 0.753 138 K HN 0.274 nan 8.250 nan 0.000 0.466 139 Y N 1.157 121.481 120.300 0.041 0.000 2.485 139 Y HA 0.241 4.803 4.550 0.020 0.000 0.260 139 Y C 0.345 176.277 175.900 0.054 0.000 1.173 139 Y CA -0.731 57.396 58.100 0.044 0.000 1.252 139 Y CB 0.578 39.067 38.460 0.048 0.000 1.123 139 Y HN -0.200 nan 8.280 nan 0.000 0.524 140 V N 0.401 120.384 119.914 0.115 0.000 2.716 140 V HA 0.083 4.207 4.120 0.006 0.000 0.304 140 V C 0.064 176.158 176.094 0.000 0.000 1.053 140 V CA -1.315 61.022 62.300 0.061 0.000 0.984 140 V CB 1.423 33.187 31.823 -0.098 0.000 1.021 140 V HN 0.029 nan 8.190 nan 0.000 0.467 141 D N 5.245 125.651 120.400 0.010 0.000 2.570 141 D HA 0.008 4.651 4.640 0.006 0.000 0.243 141 D C -1.399 174.851 176.300 -0.084 0.000 1.171 141 D CA -1.199 52.792 54.000 -0.016 0.000 0.879 141 D CB 1.417 42.221 40.800 0.007 0.000 1.143 141 D HN 0.220 nan 8.370 nan 0.000 0.511 142 P HA -0.135 nan 4.420 nan 0.000 0.219 142 P C 0.794 178.016 177.300 -0.131 0.000 1.146 142 P CA 0.890 63.925 63.100 -0.109 0.000 0.808 142 P CB 0.160 31.815 31.700 -0.076 0.000 0.779 143 N N -0.543 118.098 118.700 -0.098 0.000 2.453 143 N HA -0.067 4.677 4.740 0.006 0.000 0.183 143 N C 1.502 176.942 175.510 -0.117 0.000 1.041 143 N CA 0.624 53.617 53.050 -0.095 0.000 0.900 143 N CB -0.241 38.212 38.487 -0.057 0.000 0.961 143 N HN 0.088 nan 8.380 nan 0.000 0.443 144 V N 1.265 121.094 119.914 -0.140 0.000 3.608 144 V HA 0.142 4.266 4.120 0.006 0.000 0.269 144 V C 0.627 176.545 176.094 -0.293 0.000 1.245 144 V CA 0.095 62.313 62.300 -0.137 0.000 1.138 144 V CB -0.067 31.741 31.823 -0.026 0.000 0.841 144 V HN 0.089 nan 8.190 nan 0.000 0.451 145 L N 3.776 124.762 121.223 -0.395 0.000 2.455 145 L HA 0.289 4.633 4.340 0.006 0.000 0.272 145 L C -1.736 174.831 176.870 -0.505 0.000 1.174 145 L CA -1.216 53.296 54.840 -0.546 0.000 0.869 145 L CB 0.171 41.928 42.059 -0.503 0.000 1.130 145 L HN 0.183 nan 8.230 nan 0.000 0.474 146 P HA 0.130 nan 4.420 nan 0.000 0.277 146 P C -0.420 176.320 177.300 -0.933 0.000 1.240 146 P CA -0.385 62.322 63.100 -0.654 0.000 0.798 146 P CB 1.295 32.652 31.700 -0.572 0.000 0.979 147 E N -0.666 119.118 120.200 -0.693 0.000 2.476 147 E HA 0.110 4.464 4.350 0.006 0.000 0.199 147 E C 0.176 176.420 176.600 -0.592 0.000 1.021 147 E CA 0.346 56.356 56.400 -0.650 0.000 0.907 147 E CB 0.701 30.207 29.700 -0.322 0.000 0.974 147 E HN 0.484 nan 8.360 nan 0.000 0.489 148 T N -0.018 114.208 114.554 -0.547 0.000 2.927 148 T HA 0.175 4.529 4.350 0.006 0.000 0.350 148 T C -2.071 172.490 174.700 -0.231 0.000 1.746 148 T CA -0.626 61.332 62.100 -0.236 0.000 1.081 148 T CB 1.498 70.265 68.868 -0.170 0.000 1.551 148 T HN -0.042 nan 8.240 nan 0.000 0.489 149 E N 1.020 121.120 120.200 -0.166 0.000 2.390 149 E HA 0.615 4.969 4.350 0.006 0.000 0.277 149 E C -0.922 175.566 176.600 -0.187 0.000 0.939 149 E CA -0.979 55.327 56.400 -0.158 0.000 0.769 149 E CB 2.263 31.907 29.700 -0.093 0.000 1.251 149 E HN 0.735 nan 8.360 nan 0.000 0.450 150 S N 0.913 116.503 115.700 -0.183 0.000 2.745 150 S HA 0.296 4.770 4.470 0.006 0.000 0.292 150 S C 0.749 175.219 174.600 -0.217 0.000 1.133 150 S CA -0.743 57.334 58.200 -0.205 0.000 0.998 150 S CB 1.247 64.314 63.200 -0.222 0.000 1.087 150 S HN 0.522 nan 8.310 nan 0.000 0.551 151 L N 1.320 122.410 121.223 -0.221 0.000 2.046 151 L HA 0.063 4.407 4.340 0.006 0.000 0.208 151 L C 2.587 179.269 176.870 -0.313 0.000 1.077 151 L CA 2.427 57.162 54.840 -0.176 0.000 0.747 151 L CB -1.592 40.447 42.059 -0.032 0.000 0.896 151 L HN 0.937 nan 8.230 nan 0.000 0.432 152 A N -0.448 121.938 122.820 -0.724 0.000 1.917 152 A HA -0.218 4.106 4.320 0.006 0.000 0.219 152 A C 2.275 179.669 177.584 -0.317 0.000 1.182 152 A CA 2.254 53.815 52.037 -0.794 0.000 0.633 152 A CB -0.951 17.386 19.000 -1.104 0.000 0.819 152 A HN 0.528 nan 8.150 nan 0.000 0.448 153 L N -0.783 120.297 121.223 -0.238 0.000 2.109 153 L HA -0.123 4.221 4.340 0.006 0.000 0.207 153 L C 2.510 179.338 176.870 -0.071 0.000 1.086 153 L CA 0.773 55.538 54.840 -0.127 0.000 0.760 153 L CB -0.562 41.430 42.059 -0.111 0.000 0.910 153 L HN 0.240 nan 8.230 nan 0.000 0.437 154 V N 0.458 120.328 119.914 -0.073 0.000 2.287 154 V HA -0.326 3.798 4.120 0.006 0.000 0.248 154 V C 2.344 178.410 176.094 -0.046 0.000 1.053 154 V CA 2.012 64.297 62.300 -0.024 0.000 1.027 154 V CB -0.335 31.478 31.823 -0.017 0.000 0.646 154 V HN 0.323 nan 8.190 nan 0.000 0.447 155 I N -0.027 120.509 120.570 -0.056 0.000 2.286 155 I HA -0.233 3.941 4.170 0.006 0.000 0.248 155 I C 2.252 178.334 176.117 -0.059 0.000 1.115 155 I CA 1.528 62.798 61.300 -0.049 0.000 1.392 155 I CB -0.459 37.546 38.000 0.008 0.000 1.065 155 I HN 0.340 nan 8.210 nan 0.000 0.418 156 D N 0.899 121.270 120.400 -0.047 0.000 2.117 156 D HA -0.173 4.471 4.640 0.006 0.000 0.197 156 D C 2.177 178.459 176.300 -0.030 0.000 0.987 156 D CA 1.224 55.205 54.000 -0.031 0.000 0.829 156 D CB -0.190 40.598 40.800 -0.021 0.000 0.961 156 D HN 0.414 nan 8.370 nan 0.000 0.460 157 R N 0.515 120.995 120.500 -0.034 0.000 2.240 157 R HA 0.119 4.463 4.340 0.006 0.000 0.203 157 R C 2.099 178.282 176.300 -0.196 0.000 1.011 157 R CA 0.418 56.468 56.100 -0.083 0.000 1.007 157 R CB -0.966 29.318 30.300 -0.027 0.000 0.911 157 R HN 0.202 nan 8.270 nan 0.000 0.468 158 L N -0.108 121.026 121.223 -0.148 0.000 2.127 158 L HA 0.160 4.504 4.340 0.006 0.000 0.203 158 L C 1.874 178.717 176.870 -0.045 0.000 1.080 158 L CA 0.936 55.696 54.840 -0.133 0.000 0.768 158 L CB -0.065 41.929 42.059 -0.108 0.000 0.924 158 L HN 0.211 nan 8.230 nan 0.000 0.444 159 L N 0.163 121.344 121.223 -0.070 0.000 2.079 159 L HA -0.156 4.188 4.340 0.006 0.000 0.210 159 L C -0.369 176.528 176.870 0.045 0.000 1.081 159 L CA 1.283 56.094 54.840 -0.049 0.000 0.752 159 L CB -1.765 40.201 42.059 -0.155 0.000 0.896 159 L HN 0.288 nan 8.230 nan 0.000 0.433 160 P HA -0.199 nan 4.420 nan 0.000 0.218 160 P C 1.248 178.577 177.300 0.048 0.000 1.149 160 P CA 1.226 64.345 63.100 0.031 0.000 0.817 160 P CB -0.029 31.692 31.700 0.034 0.000 0.785 161 Y N -0.760 119.495 120.300 -0.076 0.000 2.200 161 Y HA -0.156 4.393 4.550 -0.003 0.000 0.290 161 Y C 2.364 178.204 175.900 -0.100 0.000 1.137 161 Y CA 1.285 59.327 58.100 -0.096 0.000 1.163 161 Y CB -0.896 37.480 38.460 -0.139 0.000 0.988 161 Y HN 0.023 nan 8.280 nan 0.000 0.518 162 W N 1.242 122.442 121.300 -0.167 0.000 2.335 162 W HA -0.269 4.399 4.660 0.013 0.000 0.311 162 W C 1.658 178.038 176.519 -0.231 0.000 1.213 162 W CA 2.236 59.436 57.345 -0.242 0.000 1.274 162 W CB -0.380 28.962 29.460 -0.198 0.000 1.148 162 W HN 0.246 nan 8.180 nan 0.000 0.498 163 Q N -0.149 119.522 119.800 -0.216 0.000 2.119 163 Q HA -0.183 4.161 4.340 0.006 0.000 0.201 163 Q C 1.587 177.395 176.000 -0.319 0.000 0.972 163 Q CA 1.967 57.597 55.803 -0.287 0.000 0.847 163 Q CB -0.171 28.529 28.738 -0.062 0.000 0.903 163 Q HN 0.163 nan 8.270 nan 0.000 0.433 164 D N -1.316 118.922 120.400 -0.270 0.000 2.379 164 D HA 0.008 4.651 4.640 0.006 0.000 0.218 164 D C 1.580 177.698 176.300 -0.303 0.000 1.006 164 D CA 0.491 54.352 54.000 -0.232 0.000 0.893 164 D CB 0.567 41.285 40.800 -0.136 0.000 1.019 164 D HN 0.010 nan 8.370 nan 0.000 0.503 165 V N 0.410 120.049 119.914 -0.459 0.000 2.627 165 V HA 0.093 4.217 4.120 0.006 0.000 0.239 165 V C 2.291 178.046 176.094 -0.565 0.000 1.077 165 V CA 0.307 62.309 62.300 -0.497 0.000 1.103 165 V CB 0.050 31.393 31.823 -0.800 0.000 0.802 165 V HN 0.046 nan 8.190 nan 0.000 0.482 166 I N 1.135 121.205 120.570 -0.833 0.000 2.252 166 I HA -0.168 4.006 4.170 0.006 0.000 0.245 166 I C 2.697 178.403 176.117 -0.685 0.000 1.102 166 I CA 1.439 62.245 61.300 -0.823 0.000 1.385 166 I CB -0.522 37.008 38.000 -0.784 0.000 1.064 166 I HN 0.294 nan 8.210 nan 0.000 0.414 167 A N 0.979 123.283 122.820 -0.859 0.000 1.940 167 A HA -0.284 4.039 4.320 0.006 0.000 0.219 167 A C 2.366 179.709 177.584 -0.403 0.000 1.176 167 A CA 2.066 53.659 52.037 -0.740 0.000 0.631 167 A CB -0.551 18.021 19.000 -0.714 0.000 0.814 167 A HN 0.382 nan 8.150 nan 0.000 0.446 168 K N -0.480 119.727 120.400 -0.322 0.000 2.063 168 K HA -0.212 4.112 4.320 0.006 0.000 0.208 168 K C 1.348 177.866 176.600 -0.138 0.000 1.048 168 K CA 1.807 57.979 56.287 -0.192 0.000 0.928 168 K CB -0.193 32.217 32.500 -0.150 0.000 0.713 168 K HN 0.368 nan 8.250 nan 0.000 0.442 169 D N 0.664 120.988 120.400 -0.126 0.000 2.117 169 D HA -0.130 4.514 4.640 0.006 0.000 0.198 169 D C 1.973 178.236 176.300 -0.062 0.000 0.982 169 D CA 0.992 54.962 54.000 -0.050 0.000 0.828 169 D CB -0.075 40.749 40.800 0.041 0.000 0.967 169 D HN 0.230 nan 8.370 nan 0.000 0.464 170 L N 0.162 121.311 121.223 -0.124 0.000 2.046 170 L HA -0.117 4.227 4.340 0.006 0.000 0.208 170 L C 2.380 179.205 176.870 -0.076 0.000 1.077 170 L CA 0.698 55.480 54.840 -0.096 0.000 0.747 170 L CB -0.286 41.684 42.059 -0.150 0.000 0.896 170 L HN 0.021 nan 8.230 nan 0.000 0.432 171 L N -1.351 119.808 121.223 -0.107 0.000 2.465 171 L HA -0.061 4.283 4.340 0.006 0.000 0.224 171 L C 2.073 178.915 176.870 -0.048 0.000 1.145 171 L CA 0.354 55.149 54.840 -0.075 0.000 0.834 171 L CB -0.250 41.751 42.059 -0.096 0.000 0.944 171 L HN 0.108 nan 8.230 nan 0.000 0.451 172 S N -0.234 115.440 115.700 -0.043 0.000 2.593 172 S HA 0.183 4.657 4.470 0.006 0.000 0.217 172 S C 1.456 176.053 174.600 -0.005 0.000 0.966 172 S CA 0.653 58.840 58.200 -0.022 0.000 0.914 172 S CB 0.357 63.545 63.200 -0.019 0.000 0.776 172 S HN 0.630 nan 8.310 nan 0.000 0.523 173 G N 1.808 110.605 108.800 -0.004 0.000 2.132 173 G HA2 -0.237 3.727 3.960 0.006 0.000 0.234 173 G HA3 -0.237 3.727 3.960 0.006 0.000 0.234 173 G C -0.136 174.780 174.900 0.025 0.000 0.989 173 G CA -0.230 44.877 45.100 0.013 0.000 0.676 173 G HN 0.449 nan 8.290 nan 0.000 0.522 174 K N 0.595 121.008 120.400 0.022 0.000 2.144 174 K HA 0.500 4.824 4.320 0.006 0.000 0.270 174 K C 0.153 176.778 176.600 0.043 0.000 1.005 174 K CA -0.197 56.113 56.287 0.038 0.000 0.932 174 K CB 0.882 33.405 32.500 0.039 0.000 1.021 174 K HN 0.074 nan 8.250 nan 0.000 0.462 175 T N 1.968 116.553 114.554 0.053 0.000 2.749 175 T HA 0.201 4.555 4.350 0.006 0.000 0.295 175 T C -0.277 174.458 174.700 0.058 0.000 0.936 175 T CA -0.538 61.595 62.100 0.054 0.000 1.060 175 T CB 0.618 69.522 68.868 0.059 0.000 0.904 175 T HN 0.138 nan 8.240 nan 0.000 0.500 176 V N 5.338 125.296 119.914 0.073 0.000 2.435 176 V HA 0.496 4.620 4.120 0.006 0.000 0.290 176 V C 0.017 176.177 176.094 0.109 0.000 1.030 176 V CA -0.887 61.481 62.300 0.114 0.000 0.881 176 V CB 1.643 33.545 31.823 0.133 0.000 0.983 176 V HN 0.864 nan 8.190 nan 0.000 0.445 177 M N 6.194 125.863 119.600 0.115 0.000 2.336 177 M HA 0.645 5.129 4.480 0.006 0.000 0.342 177 M C -1.517 174.869 176.300 0.145 0.000 1.128 177 M CA -0.354 55.002 55.300 0.092 0.000 1.016 177 M CB 1.305 33.928 32.600 0.039 0.000 1.665 177 M HN 0.539 nan 8.290 nan 0.000 0.445 178 I N 4.465 125.107 120.570 0.120 0.000 2.389 178 I HA 0.495 4.669 4.170 0.006 0.000 0.288 178 I C -0.423 175.735 176.117 0.068 0.000 0.999 178 I CA -0.729 60.649 61.300 0.131 0.000 1.129 178 I CB 1.852 39.920 38.000 0.113 0.000 1.288 178 I HN 0.825 nan 8.210 nan 0.000 0.444 179 A N 5.570 128.422 122.820 0.053 0.000 2.256 179 A HA 0.902 5.226 4.320 0.006 0.000 0.317 179 A C -0.109 177.447 177.584 -0.046 0.000 1.318 179 A CA -0.084 51.954 52.037 0.001 0.000 0.894 179 A CB 0.744 19.743 19.000 -0.002 0.000 1.165 179 A HN 0.875 nan 8.150 nan 0.000 0.525 180 A N 2.504 125.261 122.820 -0.105 0.000 3.613 180 A HA 0.868 5.191 4.320 0.006 0.000 0.276 180 A C -0.666 176.699 177.584 -0.365 0.000 1.115 180 A CA -0.538 51.367 52.037 -0.221 0.000 0.652 180 A CB 0.714 19.710 19.000 -0.007 0.000 1.498 180 A HN 0.812 nan 8.150 nan 0.000 0.710 181 H N -1.383 117.730 119.070 0.072 0.000 2.771 181 H HA 0.440 4.999 4.556 0.005 0.000 0.367 181 H C 1.411 176.733 175.328 -0.010 0.000 1.172 181 H CA -0.078 55.996 56.048 0.045 0.000 1.186 181 H CB 1.598 31.438 29.762 0.130 0.000 1.790 181 H HN 0.843 nan 8.280 nan 0.000 0.556 182 G N 0.757 109.611 108.800 0.090 0.000 2.529 182 G HA2 -0.313 3.651 3.960 0.006 0.000 0.219 182 G HA3 -0.313 3.651 3.960 0.006 0.000 0.219 182 G C 1.192 176.139 174.900 0.077 0.000 1.177 182 G CA 0.731 45.867 45.100 0.059 0.000 0.773 182 G HN 0.552 nan 8.290 nan 0.000 0.573 183 N N 0.682 119.437 118.700 0.091 0.000 2.300 183 N HA -0.084 4.659 4.740 0.006 0.000 0.179 183 N C 2.641 178.182 175.510 0.052 0.000 1.016 183 N CA 1.422 54.506 53.050 0.057 0.000 0.876 183 N CB -0.157 38.343 38.487 0.021 0.000 0.979 183 N HN 0.482 nan 8.380 nan 0.000 0.432 184 S N 0.787 116.535 115.700 0.080 0.000 2.406 184 S HA 0.056 4.530 4.470 0.006 0.000 0.228 184 S C 2.102 176.712 174.600 0.017 0.000 1.020 184 S CA 0.396 58.625 58.200 0.048 0.000 0.965 184 S CB -0.455 62.790 63.200 0.075 0.000 0.798 184 S HN 0.175 nan 8.310 nan 0.000 0.488 185 L N 0.825 122.066 121.223 0.030 0.000 2.131 185 L HA 0.151 4.495 4.340 0.006 0.000 0.206 185 L C 2.988 179.861 176.870 0.005 0.000 1.087 185 L CA 1.083 55.926 54.840 0.005 0.000 0.767 185 L CB -0.395 41.677 42.059 0.022 0.000 0.917 185 L HN 0.306 nan 8.230 nan 0.000 0.441 186 R N 0.601 121.118 120.500 0.030 0.000 2.081 186 R HA -0.127 4.217 4.340 0.006 0.000 0.235 186 R C 2.230 178.545 176.300 0.025 0.000 1.131 186 R CA 1.570 57.694 56.100 0.040 0.000 0.960 186 R CB -0.535 29.799 30.300 0.056 0.000 0.856 186 R HN 0.300 nan 8.270 nan 0.000 0.436 187 G N 1.008 109.817 108.800 0.015 0.000 2.421 187 G HA2 -0.275 3.689 3.960 0.006 0.000 0.216 187 G HA3 -0.275 3.689 3.960 0.006 0.000 0.216 187 G C 1.267 176.133 174.900 -0.057 0.000 1.171 187 G CA 0.818 45.922 45.100 0.006 0.000 0.775 187 G HN 0.318 nan 8.290 nan 0.000 0.543 188 L N 0.684 121.833 121.223 -0.124 0.000 2.056 188 L HA 0.044 4.388 4.340 0.006 0.000 0.207 188 L C 2.930 179.637 176.870 -0.272 0.000 1.078 188 L CA 1.261 55.940 54.840 -0.269 0.000 0.749 188 L CB -0.435 41.428 42.059 -0.328 0.000 0.901 188 L HN 0.084 nan 8.230 nan 0.000 0.433 189 V N -0.163 119.659 119.914 -0.154 0.000 2.407 189 V HA -0.301 3.823 4.120 0.006 0.000 0.248 189 V C 2.627 178.689 176.094 -0.053 0.000 1.055 189 V CA 1.961 64.214 62.300 -0.079 0.000 1.049 189 V CB -0.692 31.177 31.823 0.076 0.000 0.662 189 V HN 0.524 nan 8.190 nan 0.000 0.455 190 K N -0.305 120.077 120.400 -0.029 0.000 2.063 190 K HA -0.286 4.037 4.320 0.006 0.000 0.208 190 K C 2.227 178.802 176.600 -0.041 0.000 1.048 190 K CA 2.210 58.486 56.287 -0.019 0.000 0.928 190 K CB -0.250 32.261 32.500 0.018 0.000 0.713 190 K HN 0.644 nan 8.250 nan 0.000 0.442 191 H N 0.364 119.337 119.070 -0.161 0.000 2.326 191 H HA -0.008 4.553 4.556 0.007 0.000 0.301 191 H C 1.913 177.110 175.328 -0.218 0.000 1.081 191 H CA 1.840 57.773 56.048 -0.191 0.000 1.334 191 H CB -0.073 29.526 29.762 -0.272 0.000 1.385 191 H HN 0.123 nan 8.280 nan 0.000 0.504 192 L N -0.052 120.969 121.223 -0.336 0.000 2.056 192 L HA -0.097 4.246 4.340 0.006 0.000 0.207 192 L C 2.040 178.797 176.870 -0.188 0.000 1.078 192 L CA 1.605 56.225 54.840 -0.365 0.000 0.749 192 L CB -0.249 41.459 42.059 -0.586 0.000 0.901 192 L HN 0.419 nan 8.230 nan 0.000 0.433 193 E N -0.490 119.654 120.200 -0.094 0.000 2.447 193 E HA 0.050 4.404 4.350 0.006 0.000 0.195 193 E C 1.076 177.644 176.600 -0.054 0.000 1.028 193 E CA 0.443 56.836 56.400 -0.012 0.000 0.876 193 E CB 0.333 30.071 29.700 0.064 0.000 0.885 193 E HN 0.517 nan 8.360 nan 0.000 0.500 194 G N 2.229 110.967 108.800 -0.103 0.000 2.198 194 G HA2 -0.284 3.680 3.960 0.006 0.000 0.257 194 G HA3 -0.284 3.680 3.960 0.006 0.000 0.257 194 G C 0.170 175.026 174.900 -0.073 0.000 1.042 194 G CA -0.037 45.003 45.100 -0.099 0.000 0.791 194 G HN 0.201 nan 8.290 nan 0.000 0.502 195 I N 1.770 122.300 120.570 -0.066 0.000 2.556 195 I HA 0.240 4.414 4.170 0.006 0.000 0.284 195 I C 1.548 177.601 176.117 -0.107 0.000 1.114 195 I CA 0.290 61.550 61.300 -0.066 0.000 1.418 195 I CB 0.892 38.866 38.000 -0.043 0.000 1.394 195 I HN 0.451 nan 8.210 nan 0.000 0.552 196 S N 3.604 119.237 115.700 -0.112 0.000 2.589 196 S HA 0.049 4.523 4.470 0.006 0.000 0.265 196 S C 0.737 175.175 174.600 -0.270 0.000 1.342 196 S CA -0.658 57.445 58.200 -0.161 0.000 1.005 196 S CB 0.991 64.120 63.200 -0.118 0.000 0.909 196 S HN 0.586 nan 8.310 nan 0.000 0.555 197 D N 1.541 121.695 120.400 -0.411 0.000 2.182 197 D HA -0.072 4.572 4.640 0.006 0.000 0.201 197 D C 2.097 178.161 176.300 -0.393 0.000 0.986 197 D CA 1.816 55.372 54.000 -0.740 0.000 0.847 197 D CB -0.807 39.535 40.800 -0.763 0.000 0.942 197 D HN 0.700 nan 8.370 nan 0.000 0.467 198 A N 0.779 123.476 122.820 -0.205 0.000 1.897 198 A HA -0.131 4.192 4.320 0.006 0.000 0.215 198 A C 1.738 179.279 177.584 -0.073 0.000 1.181 198 A CA 1.382 53.359 52.037 -0.100 0.000 0.620 198 A CB -0.210 18.751 19.000 -0.065 0.000 0.821 198 A HN -0.013 nan 8.150 nan 0.000 0.443 199 D N 0.107 120.456 120.400 -0.084 0.000 2.234 199 D HA -0.055 4.589 4.640 0.006 0.000 0.205 199 D C 1.510 177.788 176.300 -0.036 0.000 0.962 199 D CA 1.032 55.002 54.000 -0.050 0.000 0.855 199 D CB -0.309 40.463 40.800 -0.046 0.000 0.951 199 D HN 0.571 nan 8.370 nan 0.000 0.500 200 I N -0.698 119.839 120.570 -0.055 0.000 3.334 200 I HA 0.080 4.254 4.170 0.006 0.000 0.282 200 I C 2.008 178.144 176.117 0.031 0.000 1.313 200 I CA 0.067 61.363 61.300 -0.006 0.000 1.396 200 I CB -1.001 37.005 38.000 0.011 0.000 1.054 200 I HN -0.167 nan 8.210 nan 0.000 0.495 201 A N 0.782 123.621 122.820 0.031 0.000 2.067 201 A HA -0.119 4.205 4.320 0.006 0.000 0.219 201 A C 2.299 179.910 177.584 0.045 0.000 1.158 201 A CA 1.250 53.318 52.037 0.051 0.000 0.661 201 A CB -0.482 18.547 19.000 0.049 0.000 0.801 201 A HN 0.464 nan 8.150 nan 0.000 0.452 202 K N -1.274 119.145 120.400 0.032 0.000 2.374 202 K HA 0.227 4.551 4.320 0.006 0.000 0.196 202 K C -0.244 176.377 176.600 0.036 0.000 1.023 202 K CA -0.317 55.989 56.287 0.032 0.000 1.103 202 K CB -0.018 32.495 32.500 0.021 0.000 0.848 202 K HN 0.390 nan 8.250 nan 0.000 0.528 203 L N 1.685 122.932 121.223 0.041 0.000 2.290 203 L HA 0.263 4.607 4.340 0.006 0.000 0.284 203 L C -0.948 175.957 176.870 0.058 0.000 1.078 203 L CA 0.070 54.940 54.840 0.050 0.000 0.815 203 L CB 0.806 42.897 42.059 0.053 0.000 1.162 203 L HN -0.051 nan 8.230 nan 0.000 0.435 204 N N 4.814 123.549 118.700 0.058 0.000 2.249 204 N HA 0.475 5.219 4.740 0.006 0.000 0.296 204 N C -1.415 174.134 175.510 0.065 0.000 1.051 204 N CA -0.387 52.696 53.050 0.054 0.000 0.815 204 N CB 1.844 40.354 38.487 0.039 0.000 1.487 204 N HN 0.557 nan 8.380 nan 0.000 0.475 205 I N 4.107 124.720 120.570 0.071 0.000 2.339 205 I HA 0.346 4.520 4.170 0.006 0.000 0.290 205 I C -1.850 174.284 176.117 0.029 0.000 0.994 205 I CA -1.918 59.446 61.300 0.108 0.000 1.191 205 I CB 2.054 40.134 38.000 0.132 0.000 1.343 205 I HN 0.299 nan 8.210 nan 0.000 0.458 206 P HA 0.042 nan 4.420 nan 0.000 0.269 206 P C -0.344 176.936 177.300 -0.033 0.000 1.215 206 P CA -0.205 62.843 63.100 -0.087 0.000 0.780 206 P CB 0.430 31.996 31.700 -0.224 0.000 0.898 207 T N -2.111 112.422 114.554 -0.036 0.000 2.832 207 T HA 0.443 4.797 4.350 0.006 0.000 0.296 207 T C 1.215 175.910 174.700 -0.008 0.000 0.968 207 T CA 0.255 62.338 62.100 -0.028 0.000 1.107 207 T CB 0.098 68.953 68.868 -0.022 0.000 0.916 207 T HN 0.829 nan 8.240 nan 0.000 0.517 208 G N 2.420 111.225 108.800 0.007 0.000 2.162 208 G HA2 -0.180 3.784 3.960 0.006 0.000 0.260 208 G HA3 -0.180 3.784 3.960 0.006 0.000 0.260 208 G C 0.018 174.938 174.900 0.033 0.000 0.976 208 G CA 0.048 45.161 45.100 0.022 0.000 0.655 208 G HN 0.788 nan 8.290 nan 0.000 0.533 209 I N 1.010 121.612 120.570 0.053 0.000 2.389 209 I HA 0.368 4.542 4.170 0.006 0.000 0.288 209 I C -2.292 173.926 176.117 0.169 0.000 0.999 209 I CA -3.353 58.004 61.300 0.094 0.000 1.129 209 I CB 1.368 39.409 38.000 0.067 0.000 1.288 209 I HN -0.207 nan 8.210 nan 0.000 0.444 210 P HA 0.168 nan 4.420 nan 0.000 0.268 210 P C -0.586 176.722 177.300 0.014 0.000 1.204 210 P CA -0.257 62.874 63.100 0.052 0.000 0.768 210 P CB 0.709 32.417 31.700 0.013 0.000 0.842 211 L N 5.405 126.559 121.223 -0.116 0.000 2.305 211 L HA 0.426 4.770 4.340 0.006 0.000 0.284 211 L C -1.075 175.561 176.870 -0.390 0.000 1.013 211 L CA -0.406 54.165 54.840 -0.448 0.000 0.819 211 L CB 1.375 43.132 42.059 -0.503 0.000 1.227 211 L HN 0.043 nan 8.230 nan 0.000 0.417 212 V N 5.883 125.404 119.914 -0.655 0.000 2.435 212 V HA 0.466 4.590 4.120 0.006 0.000 0.290 212 V C -0.525 175.134 176.094 -0.724 0.000 1.030 212 V CA -0.308 61.609 62.300 -0.638 0.000 0.881 212 V CB 1.316 32.577 31.823 -0.937 0.000 0.983 212 V HN 0.542 nan 8.190 nan 0.000 0.445 213 F N 2.272 122.031 119.950 -0.319 0.000 2.458 213 F HA 0.486 5.017 4.527 0.008 0.000 0.336 213 F C 0.602 176.345 175.800 -0.095 0.000 1.114 213 F CA -0.569 57.319 58.000 -0.187 0.000 0.987 213 F CB 1.648 40.583 39.000 -0.109 0.000 1.130 213 F HN 0.446 nan 8.300 nan 0.000 0.458 214 E N 4.971 125.248 120.200 0.128 0.000 2.134 214 E HA 0.514 4.868 4.350 0.006 0.000 0.278 214 E C -0.992 175.695 176.600 0.145 0.000 0.959 214 E CA -0.471 56.007 56.400 0.130 0.000 0.783 214 E CB 1.754 31.538 29.700 0.140 0.000 1.095 214 E HN 0.482 nan 8.360 nan 0.000 0.399 215 L N 2.376 123.673 121.223 0.124 0.000 2.319 215 L HA 0.379 4.723 4.340 0.006 0.000 0.267 215 L C 0.231 177.148 176.870 0.077 0.000 1.011 215 L CA -1.055 53.852 54.840 0.112 0.000 0.818 215 L CB 1.271 43.402 42.059 0.120 0.000 1.316 215 L HN 0.556 nan 8.230 nan 0.000 0.432 216 D N -0.367 120.071 120.400 0.064 0.000 2.507 216 D HA 0.027 4.671 4.640 0.006 0.000 0.280 216 D C 0.766 177.087 176.300 0.034 0.000 1.219 216 D CA -0.453 53.573 54.000 0.044 0.000 1.085 216 D CB 0.204 41.026 40.800 0.037 0.000 1.134 216 D HN 0.604 nan 8.370 nan 0.000 0.583 217 E N -0.462 119.752 120.200 0.023 0.000 2.409 217 E HA -0.171 4.183 4.350 0.006 0.000 0.198 217 E C 0.229 176.835 176.600 0.009 0.000 1.024 217 E CA 0.666 57.073 56.400 0.011 0.000 0.861 217 E CB -0.459 29.245 29.700 0.007 0.000 0.788 217 E HN 0.335 nan 8.360 nan 0.000 0.521 218 N N 0.779 119.491 118.700 0.020 0.000 2.280 218 N HA 0.158 4.902 4.740 0.006 0.000 0.192 218 N C 0.342 175.881 175.510 0.048 0.000 1.109 218 N CA 0.085 53.150 53.050 0.025 0.000 0.855 218 N CB 0.519 39.019 38.487 0.023 0.000 0.974 218 N HN 0.160 nan 8.380 nan 0.000 0.482 219 L N -0.459 120.799 121.223 0.058 0.000 3.898 219 L HA -0.233 4.111 4.340 0.006 0.000 0.407 219 L C -0.458 176.480 176.870 0.114 0.000 1.207 219 L CA 0.839 55.746 54.840 0.112 0.000 0.931 219 L CB -1.088 41.072 42.059 0.169 0.000 2.014 219 L HN 0.013 nan 8.230 nan 0.000 0.858 220 K N 0.457 120.897 120.400 0.068 0.000 2.203 220 K HA 0.575 4.899 4.320 0.006 0.000 0.251 220 K C -2.266 174.375 176.600 0.068 0.000 0.944 220 K CA -2.072 54.241 56.287 0.043 0.000 0.829 220 K CB 1.318 33.831 32.500 0.022 0.000 1.125 220 K HN -0.286 nan 8.250 nan 0.000 0.430 221 P HA -0.024 nan 4.420 nan 0.000 0.264 221 P C 0.460 177.814 177.300 0.089 0.000 1.193 221 P CA 0.335 63.520 63.100 0.142 0.000 0.763 221 P CB 0.431 32.251 31.700 0.199 0.000 0.810 222 S N 2.482 118.235 115.700 0.088 0.000 2.517 222 S HA 0.088 4.561 4.470 0.006 0.000 0.214 222 S C 0.505 175.136 174.600 0.053 0.000 0.991 222 S CA 0.094 58.330 58.200 0.060 0.000 0.906 222 S CB -0.324 62.910 63.200 0.057 0.000 0.789 222 S HN 0.594 nan 8.310 nan 0.000 0.513 223 K N -0.081 120.358 120.400 0.065 0.000 2.607 223 K HA 0.570 4.894 4.320 0.006 0.000 0.287 223 K C -3.622 173.006 176.600 0.047 0.000 0.996 223 K CA -1.808 54.508 56.287 0.048 0.000 0.876 223 K CB 0.220 32.748 32.500 0.047 0.000 1.496 223 K HN -0.176 nan 8.250 nan 0.000 0.415 224 P HA 0.019 nan 4.420 nan 0.000 0.269 224 P C -0.674 176.595 177.300 -0.051 0.000 1.209 224 P CA -0.190 62.902 63.100 -0.013 0.000 0.776 224 P CB 0.725 32.421 31.700 -0.007 0.000 0.876 225 S N 2.004 117.532 115.700 -0.287 0.000 2.584 225 S HA 0.419 4.893 4.470 0.006 0.000 0.270 225 S C -0.497 173.915 174.600 -0.313 0.000 1.346 225 S CA -0.149 57.653 58.200 -0.663 0.000 1.018 225 S CB -0.194 62.167 63.200 -1.398 0.000 0.899 225 S HN 0.492 nan 8.310 nan 0.000 0.542 226 Y N -2.356 117.662 120.300 -0.470 0.000 2.534 226 Y HA 0.699 5.253 4.550 0.008 0.000 0.345 226 Y C -1.436 174.250 175.900 -0.357 0.000 1.031 226 Y CA -1.862 56.058 58.100 -0.301 0.000 1.022 226 Y CB 0.343 38.708 38.460 -0.158 0.000 1.292 226 Y HN 0.579 nan 8.280 nan 0.000 0.459 227 Y N 2.120 122.441 120.300 0.034 0.000 2.307 227 Y HA 0.358 4.912 4.550 0.007 0.000 0.324 227 Y C 1.152 177.098 175.900 0.078 0.000 1.238 227 Y CA -0.677 57.422 58.100 -0.002 0.000 1.280 227 Y CB 1.313 39.768 38.460 -0.008 0.000 1.248 227 Y HN 0.702 nan 8.280 nan 0.000 0.508 228 L N 0.940 122.284 121.223 0.200 0.000 2.478 228 L HA -0.002 4.342 4.340 0.006 0.000 0.223 228 L C 0.182 177.123 176.870 0.117 0.000 1.140 228 L CA 0.976 55.904 54.840 0.147 0.000 0.842 228 L CB 0.088 42.198 42.059 0.084 0.000 0.953 228 L HN 0.598 nan 8.230 nan 0.000 0.452 229 D N -0.864 119.612 120.400 0.126 0.000 2.405 229 D HA 0.188 4.832 4.640 0.006 0.000 0.264 229 D C -1.949 174.384 176.300 0.056 0.000 1.240 229 D CA -1.705 52.335 54.000 0.067 0.000 0.893 229 D CB 1.351 42.172 40.800 0.034 0.000 1.198 229 D HN -0.179 nan 8.370 nan 0.000 0.514 230 P HA -0.108 nan 4.420 nan 0.000 0.215 230 P C 1.030 178.330 177.300 -0.001 0.000 1.153 230 P CA 1.095 64.233 63.100 0.063 0.000 0.853 230 P CB 0.573 32.315 31.700 0.069 0.000 0.788 231 E N 0.124 120.323 120.200 -0.001 0.000 2.033 231 E HA -0.192 4.162 4.350 0.006 0.000 0.199 231 E C 2.002 178.580 176.600 -0.036 0.000 1.011 231 E CA 1.496 57.887 56.400 -0.015 0.000 0.815 231 E CB -0.858 28.837 29.700 -0.008 0.000 0.755 231 E HN 0.140 nan 8.360 nan 0.000 0.451 232 A N 1.286 124.081 122.820 -0.042 0.000 2.248 232 A HA 0.157 4.481 4.320 0.006 0.000 0.210 232 A C 1.211 178.726 177.584 -0.115 0.000 1.174 232 A CA 0.635 52.636 52.037 -0.060 0.000 0.750 232 A CB -0.706 18.267 19.000 -0.044 0.000 0.780 232 A HN 0.281 nan 8.150 nan 0.000 0.478 233 A N -0.859 121.861 122.820 -0.166 0.000 2.454 233 A HA 0.465 4.789 4.320 0.006 0.000 0.256 233 A C 1.012 178.486 177.584 -0.183 0.000 1.132 233 A CA 0.486 52.355 52.037 -0.281 0.000 0.810 233 A CB -0.641 18.193 19.000 -0.277 0.000 1.083 233 A HN 2.429 nan 8.150 nan 0.000 0.516 234 A N -2.720 119.982 122.820 -0.197 0.000 2.435 234 A HA 0.416 4.740 4.320 0.006 0.000 0.686 234 A C 0.379 177.908 177.584 -0.091 0.000 0.138 234 A CA 0.385 52.356 52.037 -0.109 0.000 0.024 234 A CB -1.462 17.498 19.000 -0.067 0.000 3.974 234 A HN 2.606 nan 8.150 nan 0.000 0.548 235 A N 2.134 124.919 122.820 -0.060 0.000 2.423 235 A HA 0.562 4.886 4.320 0.006 0.000 0.246 235 A C 1.936 179.515 177.584 -0.008 0.000 1.278 235 A CA 1.352 53.369 52.037 -0.033 0.000 0.903 235 A CB -0.545 18.444 19.000 -0.018 0.000 0.997 235 A HN 2.498 nan 8.150 nan 0.000 0.510 236 G N -0.287 108.508 108.800 -0.009 0.000 2.625 236 G HA2 0.291 4.255 3.960 0.006 0.000 0.214 236 G HA3 0.291 4.255 3.960 0.006 0.000 0.214 236 G C 0.676 175.580 174.900 0.006 0.000 1.132 236 G CA 0.779 45.882 45.100 0.004 0.000 0.782 236 G HN 0.785 nan 8.290 nan 0.000 0.538 237 A N -1.151 121.668 122.820 -0.000 0.000 2.306 237 A HA 0.720 5.044 4.320 0.006 0.000 0.314 237 A C 1.113 178.703 177.584 0.010 0.000 1.164 237 A CA 0.450 52.489 52.037 0.003 0.000 0.822 237 A CB 0.810 19.807 19.000 -0.004 0.000 1.130 237 A HN 1.819 nan 8.150 nan 0.000 0.496 238 A N 0.338 123.166 122.820 0.015 0.000 3.031 238 A HA 0.429 4.753 4.320 0.006 0.000 0.244 238 A C 0.829 178.431 177.584 0.030 0.000 1.341 238 A CA 1.203 53.253 52.037 0.022 0.000 0.943 238 A CB -2.060 16.955 19.000 0.025 0.000 1.122 238 A HN 3.109 nan 8.150 nan 0.000 0.760 239 A N -3.224 119.615 122.820 0.030 0.000 2.425 239 A HA 0.510 4.833 4.320 0.006 0.000 0.683 239 A C 0.063 177.674 177.584 0.045 0.000 0.139 239 A CA -0.128 51.935 52.037 0.043 0.000 0.044 239 A CB -1.501 17.535 19.000 0.059 0.000 3.957 239 A HN 1.877 nan 8.150 nan 0.000 0.546 240 V N 0.000 119.943 119.914 0.048 0.000 2.409 240 V HA 0.000 4.124 4.120 0.006 0.000 0.244 240 V CA 0.000 62.326 62.300 0.043 0.000 1.235 240 V CB 0.000 31.848 31.823 0.042 0.000 1.184 240 V HN 0.000 nan 8.190 nan 0.000 0.556