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 1fp4_1_A DATA FIRST_RESID 5 DATA SEQUENCE SREEVESLIQ EVLEVYPEKA RKDRNKHLAV NXXXXXXXXX CIISNKKSQP DATA SEQUENCE GLMTIRGCAY AGSKGVVWGP IKDMIHISHG PVGCGQYSRA GRRNYYIGTT DATA SEQUENCE GVNAFVTMNF TSDFQEKDIV FGGDKKLAKL IDEVETLFPL NKGISVQSEC DATA SEQUENCE PIGLIGDDIE SVSKVKGAEL SKTIVPVRCE GFRGVSQSLG QHIANDAVRD DATA SEQUENCE WVLGKRDEDT TFASTPYDVA IIGDYNIGGD AWSSRILLEE MGLRCVAQWS DATA SEQUENCE GDGSISEIEL TPKVKLNLVH CYRSMNYISR HMEEKYGIPW MEYNFFGPTK DATA SEQUENCE TIESLRAIAA KFDESIQKKC EEVIAKYKPE WEAVVAKYRP RLEGKRVMLY DATA SEQUENCE IGGLRPRHVI GAYEDLGMEV VGTGYEFAHN DDYDRTMKEM GDSTLLYDDV DATA SEQUENCE TGYEFEEFVK RIKPDLIGSG IKEKFIFQKM GIPFREMHSW DYSGPYHGFD DATA SEQUENCE GFAIFARDMD MTLNNPCWKK LQAPWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.596 174.600 -0.007 0.000 1.055 5 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 5 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 6 R N 1.608 122.104 120.500 -0.008 0.000 2.228 6 R HA -0.169 4.145 4.340 -0.042 0.000 0.259 6 R C 1.679 177.978 176.300 -0.002 0.000 1.183 6 R CA 2.477 58.573 56.100 -0.007 0.000 1.002 6 R CB -1.614 28.683 30.300 -0.006 0.000 0.879 6 R HN 0.709 nan 8.270 nan 0.000 0.467 7 E N -0.380 119.820 120.200 0.001 0.000 2.250 7 E HA -0.046 4.278 4.350 -0.042 0.000 0.192 7 E C 1.981 178.585 176.600 0.008 0.000 0.986 7 E CA 0.686 57.089 56.400 0.005 0.000 0.849 7 E CB 0.025 29.728 29.700 0.005 0.000 0.797 7 E HN 0.743 nan 8.360 nan 0.000 0.482 8 E N 1.124 121.327 120.200 0.005 0.000 2.077 8 E HA -0.153 4.172 4.350 -0.042 0.000 0.193 8 E C 1.855 178.462 176.600 0.012 0.000 0.989 8 E CA 1.292 57.697 56.400 0.009 0.000 0.800 8 E CB 0.076 29.779 29.700 0.004 0.000 0.746 8 E HN 0.166 nan 8.360 nan 0.000 0.452 9 V N 0.997 120.912 119.914 0.001 0.000 2.358 9 V HA -0.189 3.906 4.120 -0.042 0.000 0.246 9 V C 2.496 178.593 176.094 0.005 0.000 1.047 9 V CA 2.059 64.353 62.300 -0.010 0.000 1.035 9 V CB -0.619 31.186 31.823 -0.029 0.000 0.658 9 V HN 0.207 nan 8.190 nan 0.000 0.452 10 E N 0.174 120.380 120.200 0.010 0.000 2.110 10 E HA -0.195 4.129 4.350 -0.042 0.000 0.193 10 E C 2.413 179.034 176.600 0.034 0.000 0.988 10 E CA 1.450 57.862 56.400 0.020 0.000 0.804 10 E CB -0.271 29.438 29.700 0.015 0.000 0.745 10 E HN 0.473 nan 8.360 nan 0.000 0.458 11 S N -0.837 114.882 115.700 0.031 0.000 2.436 11 S HA 0.024 4.469 4.470 -0.042 0.000 0.228 11 S C 1.783 176.414 174.600 0.052 0.000 1.014 11 S CA 0.321 58.543 58.200 0.036 0.000 0.950 11 S CB -0.151 63.064 63.200 0.026 0.000 0.784 11 S HN 0.322 nan 8.310 nan 0.000 0.504 12 L N 0.826 122.088 121.223 0.065 0.000 2.005 12 L HA -0.037 4.277 4.340 -0.042 0.000 0.207 12 L C 2.187 179.160 176.870 0.172 0.000 1.072 12 L CA 1.450 56.355 54.840 0.108 0.000 0.744 12 L CB -0.367 41.761 42.059 0.116 0.000 0.895 12 L HN 0.369 nan 8.230 nan 0.000 0.433 13 I N -0.561 120.117 120.570 0.180 0.000 2.118 13 I HA -0.401 3.743 4.170 -0.042 0.000 0.241 13 I C 2.687 178.897 176.117 0.156 0.000 1.070 13 I CA 1.616 63.055 61.300 0.231 0.000 1.327 13 I CB -0.447 37.641 38.000 0.146 0.000 1.034 13 I HN 0.473 nan 8.210 nan 0.000 0.405 14 Q N 0.934 120.794 119.800 0.100 0.000 2.096 14 Q HA -0.268 4.047 4.340 -0.042 0.000 0.204 14 Q C 2.060 178.089 176.000 0.048 0.000 0.982 14 Q CA 1.897 57.741 55.803 0.068 0.000 0.850 14 Q CB -0.046 28.723 28.738 0.052 0.000 0.901 14 Q HN 0.562 nan 8.270 nan 0.000 0.422 15 E N -0.591 119.637 120.200 0.046 0.000 2.051 15 E HA -0.160 4.164 4.350 -0.042 0.000 0.192 15 E C 2.149 178.754 176.600 0.008 0.000 0.991 15 E CA 1.419 57.835 56.400 0.026 0.000 0.799 15 E CB 0.057 29.773 29.700 0.027 0.000 0.748 15 E HN 0.183 nan 8.360 nan 0.000 0.449 16 V N 1.678 121.594 119.914 0.003 0.000 2.287 16 V HA -0.267 3.828 4.120 -0.042 0.000 0.248 16 V C 2.261 178.309 176.094 -0.076 0.000 1.053 16 V CA 1.533 63.803 62.300 -0.050 0.000 1.027 16 V CB -0.455 31.260 31.823 -0.180 0.000 0.646 16 V HN 0.316 nan 8.190 nan 0.000 0.447 17 L N -0.307 120.861 121.223 -0.092 0.000 2.456 17 L HA -0.133 4.181 4.340 -0.042 0.000 0.224 17 L C 2.305 179.078 176.870 -0.163 0.000 1.148 17 L CA 1.022 55.753 54.840 -0.181 0.000 0.825 17 L CB -0.675 41.422 42.059 0.064 0.000 0.937 17 L HN 0.448 nan 8.230 nan 0.000 0.450 18 E N -0.267 119.874 120.200 -0.099 0.000 2.274 18 E HA -0.121 4.204 4.350 -0.042 0.000 0.194 18 E C 2.127 178.669 176.600 -0.097 0.000 0.996 18 E CA 0.517 56.881 56.400 -0.059 0.000 0.840 18 E CB 0.160 29.845 29.700 -0.026 0.000 0.772 18 E HN 0.280 nan 8.360 nan 0.000 0.491 19 V N 0.838 120.622 119.914 -0.217 0.000 2.970 19 V HA -0.157 3.938 4.120 -0.042 0.000 0.260 19 V C 0.860 176.860 176.094 -0.155 0.000 1.100 19 V CA 0.928 63.075 62.300 -0.254 0.000 1.122 19 V CB -0.617 30.922 31.823 -0.474 0.000 0.721 19 V HN 0.223 nan 8.190 nan 0.000 0.483 20 Y N 0.274 120.502 120.300 -0.119 0.000 2.357 20 Y HA 0.223 4.747 4.550 -0.042 0.000 0.340 20 Y C -1.265 174.599 175.900 -0.060 0.000 1.260 20 Y CA -2.401 55.643 58.100 -0.094 0.000 1.425 20 Y CB -0.152 38.277 38.460 -0.052 0.000 1.326 20 Y HN 0.128 nan 8.280 nan 0.000 0.580 21 P HA -0.056 nan 4.420 nan 0.000 0.272 21 P C 0.320 177.652 177.300 0.053 0.000 1.248 21 P CA -0.034 63.096 63.100 0.050 0.000 0.799 21 P CB 0.721 32.425 31.700 0.007 0.000 0.997 22 E N 1.024 121.240 120.200 0.026 0.000 2.031 22 E HA -0.195 4.130 4.350 -0.042 0.000 0.193 22 E C 1.599 178.203 176.600 0.007 0.000 0.994 22 E CA 1.671 58.084 56.400 0.022 0.000 0.800 22 E CB -0.525 29.182 29.700 0.011 0.000 0.752 22 E HN 0.576 nan 8.360 nan 0.000 0.447 23 K N 0.519 120.909 120.400 -0.016 0.000 2.365 23 K HA 0.132 4.426 4.320 -0.042 0.000 0.199 23 K C 2.031 178.594 176.600 -0.061 0.000 1.045 23 K CA 1.145 57.413 56.287 -0.033 0.000 0.962 23 K CB -0.049 32.430 32.500 -0.035 0.000 0.759 23 K HN 0.025 nan 8.250 nan 0.000 0.469 24 A N 2.110 124.877 122.820 -0.089 0.000 1.854 24 A HA -0.046 4.249 4.320 -0.042 0.000 0.214 24 A C 2.199 179.713 177.584 -0.116 0.000 1.192 24 A CA 1.031 52.947 52.037 -0.202 0.000 0.611 24 A CB -0.450 18.322 19.000 -0.380 0.000 0.832 24 A HN 0.269 nan 8.150 nan 0.000 0.442 25 R N -0.188 120.351 120.500 0.065 0.000 2.103 25 R HA -0.161 4.153 4.340 -0.042 0.000 0.242 25 R C 2.101 178.461 176.300 0.100 0.000 1.142 25 R CA 1.720 57.942 56.100 0.203 0.000 0.960 25 R CB -0.215 30.182 30.300 0.162 0.000 0.858 25 R HN 0.391 nan 8.270 nan 0.000 0.439 26 K N 0.185 120.604 120.400 0.030 0.000 2.025 26 K HA -0.142 4.153 4.320 -0.042 0.000 0.207 26 K C 1.695 178.270 176.600 -0.043 0.000 1.049 26 K CA 1.398 57.685 56.287 0.000 0.000 0.933 26 K CB -0.441 32.050 32.500 -0.014 0.000 0.714 26 K HN 0.182 nan 8.250 nan 0.000 0.438 27 D N 0.660 121.009 120.400 -0.085 0.000 2.144 27 D HA -0.101 4.513 4.640 -0.042 0.000 0.200 27 D C 1.805 177.952 176.300 -0.255 0.000 0.978 27 D CA 0.844 54.729 54.000 -0.192 0.000 0.833 27 D CB 0.303 40.996 40.800 -0.178 0.000 0.961 27 D HN -0.067 nan 8.370 nan 0.000 0.470 28 R N 0.307 120.760 120.500 -0.078 0.000 2.193 28 R HA 0.009 4.323 4.340 -0.042 0.000 0.213 28 R C 1.957 178.334 176.300 0.128 0.000 1.055 28 R CA 0.321 56.461 56.100 0.066 0.000 0.995 28 R CB -1.139 29.289 30.300 0.214 0.000 0.893 28 R HN 0.451 nan 8.270 nan 0.000 0.459 29 N N 1.311 120.063 118.700 0.087 0.000 2.188 29 N HA -0.123 4.592 4.740 -0.042 0.000 0.184 29 N C 1.163 176.709 175.510 0.060 0.000 1.018 29 N CA 0.885 53.990 53.050 0.092 0.000 0.858 29 N CB 0.190 38.718 38.487 0.068 0.000 0.989 29 N HN 0.184 nan 8.380 nan 0.000 0.426 30 K N -0.464 119.932 120.400 -0.006 0.000 2.211 30 K HA -0.093 4.201 4.320 -0.042 0.000 0.203 30 K C 0.627 177.298 176.600 0.118 0.000 1.050 30 K CA 0.839 57.121 56.287 -0.008 0.000 0.945 30 K CB -0.005 32.428 32.500 -0.112 0.000 0.732 30 K HN 0.297 nan 8.250 nan 0.000 0.451 31 H N -0.307 118.784 119.070 0.035 0.000 2.519 31 H HA 0.272 4.802 4.556 -0.043 0.000 0.289 31 H C -0.544 174.837 175.328 0.088 0.000 1.040 31 H CA 0.109 56.178 56.048 0.035 0.000 1.165 31 H CB -0.121 29.681 29.762 0.068 0.000 1.462 31 H HN -0.031 nan 8.280 nan 0.000 0.555 32 L N 0.438 121.778 121.223 0.195 0.000 2.406 32 L HA 0.708 5.023 4.340 -0.042 0.000 0.272 32 L C -0.415 176.509 176.870 0.089 0.000 0.980 32 L CA -0.872 54.075 54.840 0.178 0.000 0.831 32 L CB 2.053 44.261 42.059 0.248 0.000 1.253 32 L HN 0.015 nan 8.230 nan 0.000 0.406 33 A N 2.922 125.769 122.820 0.044 0.000 2.498 33 A HA 0.874 5.168 4.320 -0.042 0.000 0.298 33 A C -1.126 176.451 177.584 -0.011 0.000 1.075 33 A CA -0.564 51.479 52.037 0.010 0.000 0.714 33 A CB 2.100 21.093 19.000 -0.011 0.000 1.299 33 A HN 0.309 nan 8.150 nan 0.000 0.407 34 V N 2.248 122.155 119.914 -0.012 0.000 2.394 34 V HA 0.273 4.368 4.120 -0.042 0.000 0.282 34 V C 0.524 176.609 176.094 -0.016 0.000 1.031 34 V CA -0.657 61.630 62.300 -0.021 0.000 0.881 34 V CB 1.158 32.972 31.823 -0.016 0.000 0.982 34 V HN 0.963 nan 8.190 nan 0.000 0.451 46 I N 1.514 122.031 120.570 -0.089 0.000 2.827 46 I HA 0.750 4.895 4.170 -0.042 0.000 0.298 46 I C -0.882 175.142 176.117 -0.154 0.000 1.235 46 I CA -1.317 59.901 61.300 -0.137 0.000 1.021 46 I CB 2.010 39.850 38.000 -0.265 0.000 1.259 46 I HN 0.958 nan 8.210 nan 0.000 0.427 47 I N 3.289 123.825 120.570 -0.057 0.000 2.488 47 I HA 0.741 4.885 4.170 -0.042 0.000 0.299 47 I C -0.132 175.903 176.117 -0.137 0.000 0.984 47 I CA -0.041 61.240 61.300 -0.031 0.000 1.250 47 I CB 1.770 39.821 38.000 0.086 0.000 1.389 47 I HN 0.589 nan 8.210 nan 0.000 0.488 48 S N 2.082 117.680 115.700 -0.170 0.000 2.806 48 S HA 0.398 4.843 4.470 -0.042 0.000 0.306 48 S C -0.038 174.470 174.600 -0.153 0.000 1.167 48 S CA -0.859 57.190 58.200 -0.252 0.000 0.847 48 S CB 0.968 64.058 63.200 -0.183 0.000 1.216 48 S HN 0.959 nan 8.310 nan 0.000 0.532 49 N N 0.434 119.047 118.700 -0.146 0.000 2.702 49 N HA -0.210 4.505 4.740 -0.042 0.000 0.261 49 N C -0.286 175.158 175.510 -0.110 0.000 0.965 49 N CA 0.666 53.615 53.050 -0.168 0.000 0.795 49 N CB -0.686 37.573 38.487 -0.381 0.000 0.909 49 N HN 0.529 nan 8.380 nan 0.000 0.546 50 K N 0.061 120.450 120.400 -0.018 0.000 2.082 50 K HA 0.332 4.626 4.320 -0.042 0.000 0.246 50 K C -0.364 176.273 176.600 0.062 0.000 1.061 50 K CA -0.851 55.456 56.287 0.033 0.000 0.952 50 K CB 0.465 33.035 32.500 0.117 0.000 1.513 50 K HN 0.130 nan 8.250 nan 0.000 0.631 51 K N 0.790 121.236 120.400 0.076 0.000 2.380 51 K HA 0.116 4.411 4.320 -0.042 0.000 0.267 51 K C -0.737 175.929 176.600 0.110 0.000 0.990 51 K CA 0.227 56.564 56.287 0.082 0.000 0.946 51 K CB 0.835 33.369 32.500 0.057 0.000 0.937 51 K HN 0.321 nan 8.250 nan 0.000 0.491 52 S N 1.468 117.222 115.700 0.091 0.000 2.586 52 S HA 0.053 4.497 4.470 -0.042 0.000 0.274 52 S C -0.305 174.322 174.600 0.046 0.000 1.281 52 S CA -0.635 57.618 58.200 0.088 0.000 1.035 52 S CB 1.253 64.506 63.200 0.088 0.000 0.962 52 S HN 0.582 nan 8.310 nan 0.000 0.512 53 Q N 2.190 122.002 119.800 0.020 0.000 2.267 53 Q HA 0.358 4.672 4.340 -0.042 0.000 0.255 53 Q C -2.565 173.416 176.000 -0.032 0.000 0.923 53 Q CA -1.830 53.953 55.803 -0.032 0.000 0.925 53 Q CB 0.393 29.074 28.738 -0.095 0.000 1.195 53 Q HN 0.257 nan 8.270 nan 0.000 0.417 54 P HA 0.132 nan 4.420 nan 0.000 0.265 54 P C 0.041 177.323 177.300 -0.030 0.000 1.193 54 P CA 0.845 63.933 63.100 -0.019 0.000 0.765 54 P CB 0.722 32.412 31.700 -0.017 0.000 0.823 55 G N 2.358 111.151 108.800 -0.013 0.000 2.153 55 G HA2 -0.257 3.678 3.960 -0.042 0.000 0.252 55 G HA3 -0.257 3.678 3.960 -0.042 0.000 0.252 55 G C 0.396 175.290 174.900 -0.010 0.000 0.994 55 G CA -0.043 45.050 45.100 -0.011 0.000 0.698 55 G HN 0.524 nan 8.290 nan 0.000 0.521 56 L N -0.622 120.597 121.223 -0.007 0.000 2.818 56 L HA 0.483 4.798 4.340 -0.042 0.000 0.243 56 L C 1.462 178.366 176.870 0.058 0.000 1.185 56 L CA 0.017 54.862 54.840 0.009 0.000 0.988 56 L CB 0.163 42.193 42.059 -0.048 0.000 1.292 56 L HN 0.406 nan 8.230 nan 0.000 0.519 57 M N 1.191 120.823 119.600 0.055 0.000 2.573 57 M HA -0.176 4.278 4.480 -0.042 0.000 0.184 57 M C -0.149 176.206 176.300 0.092 0.000 0.953 57 M CA 0.268 55.610 55.300 0.070 0.000 0.592 57 M CB -0.881 31.762 32.600 0.071 0.000 1.151 57 M HN 0.208 nan 8.290 nan 0.000 0.850 58 T N 1.299 115.910 114.554 0.094 0.000 2.932 58 T HA 0.181 4.506 4.350 -0.042 0.000 0.312 58 T C 1.406 176.195 174.700 0.149 0.000 1.071 58 T CA -0.020 62.156 62.100 0.126 0.000 1.128 58 T CB 0.676 69.614 68.868 0.118 0.000 0.984 58 T HN 0.481 nan 8.240 nan 0.000 0.549 59 I N 1.231 121.928 120.570 0.212 0.000 3.226 59 I HA 0.068 4.213 4.170 -0.042 0.000 0.277 59 I C 1.462 177.720 176.117 0.235 0.000 1.243 59 I CA 0.232 61.682 61.300 0.250 0.000 1.459 59 I CB 0.044 38.286 38.000 0.404 0.000 1.093 59 I HN 0.403 nan 8.210 nan 0.000 0.453 60 R N 1.512 122.156 120.500 0.240 0.000 2.640 60 R HA 0.154 4.469 4.340 -0.042 0.000 0.270 60 R C 0.589 176.983 176.300 0.156 0.000 1.024 60 R CA 0.245 56.481 56.100 0.228 0.000 1.085 60 R CB 0.305 30.736 30.300 0.219 0.000 0.963 60 R HN 0.191 nan 8.270 nan 0.000 0.426 61 G N 0.989 109.871 108.800 0.136 0.000 2.606 61 G HA2 0.380 4.315 3.960 -0.042 0.000 0.262 61 G HA3 0.380 4.315 3.960 -0.042 0.000 0.262 61 G C -0.193 174.739 174.900 0.053 0.000 1.394 61 G CA -0.595 44.554 45.100 0.082 0.000 1.044 61 G HN 0.827 nan 8.290 nan 0.000 0.553 62 C N -3.113 116.215 119.300 0.046 0.000 2.451 62 C HA 0.812 5.246 4.460 -0.042 0.000 0.391 62 C C 2.069 177.053 174.990 -0.011 0.000 1.286 62 C CA 0.100 59.139 59.018 0.035 0.000 1.935 62 C CB 1.177 28.961 27.740 0.073 0.000 2.188 62 C HN 0.973 nan 8.230 nan 0.000 0.523 63 A N -0.701 122.105 122.820 -0.022 0.000 2.067 63 A HA -0.059 4.235 4.320 -0.042 0.000 0.219 63 A C 1.848 179.406 177.584 -0.044 0.000 1.158 63 A CA 1.680 53.680 52.037 -0.061 0.000 0.661 63 A CB -0.998 17.950 19.000 -0.087 0.000 0.801 63 A HN 1.145 nan 8.150 nan 0.000 0.452 64 Y N 0.527 120.768 120.300 -0.098 0.000 2.200 64 Y HA -0.014 4.524 4.550 -0.020 0.000 0.290 64 Y C 2.507 178.368 175.900 -0.065 0.000 1.137 64 Y CA 1.160 59.212 58.100 -0.080 0.000 1.163 64 Y CB -0.486 37.934 38.460 -0.066 0.000 0.988 64 Y HN 0.279 nan 8.280 nan 0.000 0.518 65 A N 0.358 123.121 122.820 -0.096 0.000 1.933 65 A HA -0.097 4.197 4.320 -0.042 0.000 0.218 65 A C 2.429 179.864 177.584 -0.248 0.000 1.175 65 A CA 1.678 53.611 52.037 -0.175 0.000 0.628 65 A CB -1.699 17.280 19.000 -0.034 0.000 0.814 65 A HN 0.613 nan 8.150 nan 0.000 0.444 66 G N -1.462 107.200 108.800 -0.231 0.000 2.443 66 G HA2 -0.057 3.878 3.960 -0.042 0.000 0.219 66 G HA3 -0.057 3.878 3.960 -0.042 0.000 0.219 66 G C 1.802 176.585 174.900 -0.196 0.000 1.131 66 G CA 1.433 46.380 45.100 -0.254 0.000 0.775 66 G HN 0.534 nan 8.290 nan 0.000 0.547 67 S N -0.093 115.501 115.700 -0.177 0.000 2.357 67 S HA 0.038 4.483 4.470 -0.042 0.000 0.209 67 S C 2.246 176.788 174.600 -0.097 0.000 1.023 67 S CA 1.367 59.531 58.200 -0.060 0.000 0.933 67 S CB -0.084 63.094 63.200 -0.036 0.000 0.897 67 S HN 0.279 nan 8.310 nan 0.000 0.529 68 K N 1.109 121.309 120.400 -0.333 0.000 2.026 68 K HA 0.076 4.371 4.320 -0.042 0.000 0.208 68 K C 1.896 178.311 176.600 -0.307 0.000 1.048 68 K CA 2.178 58.236 56.287 -0.383 0.000 0.929 68 K CB -1.282 30.777 32.500 -0.734 0.000 0.713 68 K HN 0.344 nan 8.250 nan 0.000 0.439 69 G N -0.015 108.579 108.800 -0.344 0.000 2.394 69 G HA2 -0.148 3.786 3.960 -0.042 0.000 0.215 69 G HA3 -0.148 3.786 3.960 -0.042 0.000 0.215 69 G C 1.500 176.279 174.900 -0.201 0.000 1.165 69 G CA 1.057 46.028 45.100 -0.215 0.000 0.784 69 G HN 0.345 nan 8.290 nan 0.000 0.535 70 V N -1.472 118.285 119.914 -0.262 0.000 2.806 70 V HA 0.167 4.261 4.120 -0.042 0.000 0.239 70 V C 2.426 178.324 176.094 -0.327 0.000 1.113 70 V CA 1.262 63.329 62.300 -0.388 0.000 1.137 70 V CB 0.001 31.496 31.823 -0.546 0.000 0.865 70 V HN 0.077 nan 8.190 nan 0.000 0.482 71 V N -0.507 119.280 119.914 -0.213 0.000 2.326 71 V HA 0.002 4.097 4.120 -0.042 0.000 0.238 71 V C 2.249 178.149 176.094 -0.322 0.000 1.038 71 V CA 2.267 64.462 62.300 -0.176 0.000 1.032 71 V CB -0.789 30.897 31.823 -0.228 0.000 0.675 71 V HN 0.631 nan 8.190 nan 0.000 0.467 72 W N 0.855 122.014 121.300 -0.234 0.000 2.413 72 W HA 0.090 4.726 4.660 -0.041 0.000 0.315 72 W C 2.638 178.759 176.519 -0.663 0.000 1.186 72 W CA 1.537 58.628 57.345 -0.423 0.000 1.326 72 W CB -1.277 27.889 29.460 -0.492 0.000 1.153 72 W HN 0.312 nan 8.180 nan 0.000 0.489 73 G N 1.554 110.131 108.800 -0.373 0.000 2.663 73 G HA2 -0.326 3.609 3.960 -0.042 0.000 0.222 73 G HA3 -0.326 3.609 3.960 -0.042 0.000 0.222 73 G C -0.629 174.269 174.900 -0.004 0.000 1.146 73 G CA 1.641 46.606 45.100 -0.225 0.000 0.764 73 G HN 0.176 nan 8.290 nan 0.000 0.608 74 P HA -0.017 nan 4.420 nan 0.000 0.223 74 P C 0.707 178.031 177.300 0.039 0.000 1.144 74 P CA 0.604 63.727 63.100 0.039 0.000 0.783 74 P CB -0.082 31.665 31.700 0.079 0.000 0.771 75 I N 0.874 121.507 120.570 0.105 0.000 2.471 75 I HA 0.017 4.162 4.170 -0.042 0.000 0.294 75 I C 2.020 178.227 176.117 0.150 0.000 1.123 75 I CA -0.049 61.322 61.300 0.119 0.000 1.336 75 I CB 0.158 38.251 38.000 0.155 0.000 1.430 75 I HN -0.119 nan 8.210 nan 0.000 0.533 76 K N 4.545 124.948 120.400 0.006 0.000 2.015 76 K HA -0.236 4.059 4.320 -0.042 0.000 0.216 76 K C 1.113 177.697 176.600 -0.027 0.000 1.052 76 K CA 2.349 58.581 56.287 -0.091 0.000 0.937 76 K CB 0.078 32.561 32.500 -0.029 0.000 0.719 76 K HN 0.787 nan 8.250 nan 0.000 0.446 77 D N -0.478 119.945 120.400 0.037 0.000 2.370 77 D HA 0.057 4.671 4.640 -0.042 0.000 0.230 77 D C 0.169 176.581 176.300 0.187 0.000 1.143 77 D CA 0.232 54.304 54.000 0.120 0.000 0.834 77 D CB -0.015 40.828 40.800 0.073 0.000 0.944 77 D HN 0.167 nan 8.370 nan 0.000 0.504 78 M N 0.129 119.760 119.600 0.053 0.000 2.602 78 M HA 0.446 4.901 4.480 -0.042 0.000 0.312 78 M C -0.582 175.381 176.300 -0.562 0.000 1.181 78 M CA -0.910 54.258 55.300 -0.219 0.000 0.910 78 M CB 2.969 35.449 32.600 -0.201 0.000 1.723 78 M HN -0.235 nan 8.290 nan 0.000 0.459 79 I N 2.183 122.262 120.570 -0.818 0.000 2.336 79 I HA 0.271 4.416 4.170 -0.042 0.000 0.292 79 I C -0.664 174.924 176.117 -0.881 0.000 0.991 79 I CA -0.688 59.927 61.300 -1.142 0.000 1.227 79 I CB 0.808 37.897 38.000 -1.519 0.000 1.366 79 I HN 0.503 nan 8.210 nan 0.000 0.466 80 H N 6.964 125.813 119.070 -0.368 0.000 2.476 80 H HA 0.432 4.960 4.556 -0.046 0.000 0.328 80 H C -0.458 174.791 175.328 -0.131 0.000 1.073 80 H CA -0.667 55.262 56.048 -0.199 0.000 1.229 80 H CB 1.917 31.645 29.762 -0.057 0.000 1.432 80 H HN 0.273 nan 8.280 nan 0.000 0.477 81 I N 2.601 123.147 120.570 -0.041 0.000 2.328 81 I HA 0.087 4.231 4.170 -0.042 0.000 0.287 81 I C 0.480 176.636 176.117 0.066 0.000 1.012 81 I CA -0.427 60.877 61.300 0.006 0.000 1.195 81 I CB 0.761 38.714 38.000 -0.077 0.000 1.350 81 I HN 0.311 nan 8.210 nan 0.000 0.464 82 S N 5.509 121.290 115.700 0.135 0.000 2.416 82 S HA 0.098 4.543 4.470 -0.042 0.000 0.302 82 S C 0.052 174.702 174.600 0.083 0.000 1.120 82 S CA -0.145 58.151 58.200 0.159 0.000 1.067 82 S CB -0.495 62.821 63.200 0.193 0.000 1.057 82 S HN 0.423 nan 8.310 nan 0.000 0.518 83 H N 2.584 121.603 119.070 -0.085 0.000 2.820 83 H HA 0.590 5.122 4.556 -0.039 0.000 0.278 83 H C 0.534 175.612 175.328 -0.416 0.000 1.142 83 H CA 0.851 56.791 56.048 -0.180 0.000 1.346 83 H CB -0.313 29.364 29.762 -0.141 0.000 1.438 83 H HN 0.809 nan 8.280 nan 0.000 0.473 84 G N 4.039 112.432 108.800 -0.680 0.000 2.368 84 G HA2 0.037 3.972 3.960 -0.042 0.000 0.269 84 G HA3 0.037 3.972 3.960 -0.042 0.000 0.269 84 G C -2.959 171.691 174.900 -0.417 0.000 1.291 84 G CA -1.018 43.516 45.100 -0.944 0.000 0.903 84 G HN 0.394 nan 8.290 nan 0.000 0.483 85 P HA 0.288 nan 4.420 nan 0.000 0.272 85 P C 1.086 178.328 177.300 -0.097 0.000 1.254 85 P CA -0.224 62.838 63.100 -0.064 0.000 0.795 85 P CB 0.986 32.660 31.700 -0.044 0.000 1.022 86 V N 0.929 120.803 119.914 -0.068 0.000 2.809 86 V HA -0.081 4.014 4.120 -0.042 0.000 0.256 86 V C 2.046 178.012 176.094 -0.214 0.000 1.080 86 V CA 2.475 64.712 62.300 -0.105 0.000 1.102 86 V CB -1.457 30.325 31.823 -0.069 0.000 0.705 86 V HN 0.738 nan 8.190 nan 0.000 0.475 87 G N -0.258 108.407 108.800 -0.225 0.000 2.628 87 G HA2 -0.346 3.589 3.960 -0.042 0.000 0.217 87 G HA3 -0.346 3.589 3.960 -0.042 0.000 0.217 87 G C 1.758 176.307 174.900 -0.585 0.000 1.240 87 G CA 1.556 46.407 45.100 -0.415 0.000 0.792 87 G HN 0.565 nan 8.290 nan 0.000 0.593 88 C N 0.984 120.129 119.300 -0.259 0.000 2.385 88 C HA -0.030 4.404 4.460 -0.042 0.000 0.275 88 C C 3.244 178.196 174.990 -0.064 0.000 1.207 88 C CA 0.753 59.645 59.018 -0.210 0.000 1.760 88 C CB -1.536 25.777 27.740 -0.713 0.000 2.051 88 C HN 0.561 nan 8.230 nan 0.000 0.467 89 G N -0.702 108.042 108.800 -0.093 0.000 2.442 89 G HA2 -0.215 3.719 3.960 -0.042 0.000 0.219 89 G HA3 -0.215 3.719 3.960 -0.042 0.000 0.219 89 G C 1.678 176.545 174.900 -0.056 0.000 1.141 89 G CA 0.787 45.897 45.100 0.016 0.000 0.763 89 G HN 0.548 nan 8.290 nan 0.000 0.554 90 Q N -0.093 119.563 119.800 -0.240 0.000 2.016 90 Q HA -0.044 4.271 4.340 -0.042 0.000 0.200 90 Q C 2.390 178.304 176.000 -0.143 0.000 0.978 90 Q CA 1.192 56.837 55.803 -0.263 0.000 0.833 90 Q CB -0.489 27.977 28.738 -0.455 0.000 0.895 90 Q HN 0.767 nan 8.270 nan 0.000 0.427 91 Y N 0.554 120.887 120.300 0.056 0.000 2.293 91 Y HA -0.145 4.413 4.550 0.013 0.000 0.291 91 Y C 2.485 178.436 175.900 0.086 0.000 1.137 91 Y CA 0.950 59.088 58.100 0.064 0.000 1.202 91 Y CB -0.041 38.453 38.460 0.057 0.000 0.990 91 Y HN 0.164 nan 8.280 nan 0.000 0.537 92 S N -0.088 115.743 115.700 0.220 0.000 2.575 92 S HA 0.041 4.486 4.470 -0.042 0.000 0.215 92 S C 0.802 175.478 174.600 0.128 0.000 0.966 92 S CA -0.446 57.863 58.200 0.180 0.000 0.911 92 S CB -0.107 63.224 63.200 0.218 0.000 0.780 92 S HN 0.165 nan 8.310 nan 0.000 0.514 93 R N 1.759 122.320 120.500 0.101 0.000 2.404 93 R HA 0.307 4.621 4.340 -0.042 0.000 0.315 93 R C 0.757 177.117 176.300 0.099 0.000 1.032 93 R CA 0.830 56.980 56.100 0.084 0.000 0.992 93 R CB -0.227 30.100 30.300 0.045 0.000 0.959 93 R HN 0.529 nan 8.270 nan 0.000 0.428 94 A N 3.215 126.104 122.820 0.114 0.000 2.798 94 A HA -0.228 4.066 4.320 -0.042 0.000 0.282 94 A C 1.319 178.987 177.584 0.141 0.000 1.464 94 A CA 1.324 53.442 52.037 0.135 0.000 0.844 94 A CB -1.957 17.119 19.000 0.128 0.000 1.006 94 A HN 0.940 nan 8.150 nan 0.000 0.577 95 G N -1.198 107.679 108.800 0.129 0.000 2.408 95 G HA2 0.148 4.083 3.960 -0.042 0.000 0.215 95 G HA3 0.148 4.083 3.960 -0.042 0.000 0.215 95 G C 0.759 175.734 174.900 0.125 0.000 1.156 95 G CA 0.880 46.059 45.100 0.133 0.000 0.793 95 G HN 0.751 nan 8.290 nan 0.000 0.535 96 R N 0.307 120.867 120.500 0.100 0.000 2.407 96 R HA 0.417 4.732 4.340 -0.042 0.000 0.303 96 R C -0.208 176.155 176.300 0.105 0.000 0.981 96 R CA -0.666 55.472 56.100 0.065 0.000 0.905 96 R CB 0.741 31.050 30.300 0.014 0.000 1.099 96 R HN 0.022 nan 8.270 nan 0.000 0.459 97 R N 3.549 124.088 120.500 0.065 0.000 4.071 97 R HA 0.124 4.438 4.340 -0.042 0.000 0.220 97 R C -0.576 175.736 176.300 0.020 0.000 1.614 97 R CA -0.324 55.845 56.100 0.116 0.000 1.505 97 R CB -0.171 30.139 30.300 0.017 0.000 1.384 97 R HN 0.492 nan 8.270 nan 0.000 0.758 98 N N 2.312 121.104 118.700 0.154 0.000 2.719 98 N HA 0.005 4.720 4.740 -0.042 0.000 0.243 98 N C -0.495 175.206 175.510 0.318 0.000 1.104 98 N CA -0.150 52.981 53.050 0.135 0.000 0.981 98 N CB 0.299 38.860 38.487 0.123 0.000 1.290 98 N HN 0.313 nan 8.380 nan 0.000 0.513 99 Y N 1.837 122.118 120.300 -0.031 0.000 2.578 99 Y HA 0.025 4.549 4.550 -0.044 0.000 0.339 99 Y C 0.277 176.214 175.900 0.062 0.000 1.231 99 Y CA -0.723 57.357 58.100 -0.033 0.000 1.461 99 Y CB 0.502 38.814 38.460 -0.246 0.000 1.323 99 Y HN 0.504 nan 8.280 nan 0.000 0.590 100 Y N 0.320 120.754 120.300 0.224 0.000 2.609 100 Y HA 0.618 5.143 4.550 -0.042 0.000 0.336 100 Y C -1.844 174.255 175.900 0.331 0.000 1.129 100 Y CA -1.732 56.561 58.100 0.321 0.000 1.040 100 Y CB 0.923 39.489 38.460 0.177 0.000 1.310 100 Y HN 0.185 nan 8.280 nan 0.000 0.460 101 I N 2.716 123.520 120.570 0.391 0.000 2.339 101 I HA 0.812 4.957 4.170 -0.042 0.000 0.290 101 I C 0.347 176.584 176.117 0.199 0.000 0.994 101 I CA -0.263 61.121 61.300 0.139 0.000 1.191 101 I CB 0.583 38.626 38.000 0.072 0.000 1.343 101 I HN 0.996 nan 8.210 nan 0.000 0.458 102 G N 4.232 113.089 108.800 0.095 0.000 2.349 102 G HA2 0.383 4.318 3.960 -0.042 0.000 0.294 102 G HA3 0.383 4.318 3.960 -0.042 0.000 0.294 102 G C -1.479 173.452 174.900 0.051 0.000 1.380 102 G CA -0.494 44.681 45.100 0.125 0.000 0.811 102 G HN 0.322 nan 8.290 nan 0.000 0.519 103 T N 1.750 116.316 114.554 0.021 0.000 2.947 103 T HA 0.517 4.841 4.350 -0.042 0.000 0.337 103 T C 0.218 174.904 174.700 -0.022 0.000 1.139 103 T CA -0.219 61.882 62.100 0.001 0.000 0.992 103 T CB 0.792 69.656 68.868 -0.006 0.000 1.043 103 T HN 0.572 nan 8.240 nan 0.000 0.498 104 T N 2.483 117.064 114.554 0.045 0.000 2.928 104 T HA 0.408 4.733 4.350 -0.042 0.000 0.305 104 T C 1.574 176.314 174.700 0.067 0.000 1.035 104 T CA 0.898 63.030 62.100 0.053 0.000 1.145 104 T CB 0.557 69.526 68.868 0.169 0.000 0.963 104 T HN 0.940 nan 8.240 nan 0.000 0.545 105 G N 1.746 110.614 108.800 0.112 0.000 2.253 105 G HA2 -0.285 3.649 3.960 -0.042 0.000 0.251 105 G HA3 -0.285 3.649 3.960 -0.042 0.000 0.251 105 G C 0.734 175.908 174.900 0.455 0.000 0.998 105 G CA 0.366 45.700 45.100 0.391 0.000 0.621 105 G HN 0.621 nan 8.290 nan 0.000 0.524 106 V N 0.675 120.672 119.914 0.137 0.000 2.939 106 V HA 0.196 4.290 4.120 -0.042 0.000 0.228 106 V C 1.954 178.063 176.094 0.025 0.000 1.162 106 V CA 2.234 64.622 62.300 0.146 0.000 1.222 106 V CB 0.150 32.014 31.823 0.068 0.000 1.053 106 V HN 0.654 nan 8.190 nan 0.000 0.504 107 N N 0.144 118.710 118.700 -0.222 0.000 2.257 107 N HA 0.383 5.098 4.740 -0.042 0.000 0.200 107 N C 0.131 175.221 175.510 -0.699 0.000 1.163 107 N CA 0.615 53.507 53.050 -0.263 0.000 0.891 107 N CB 0.713 39.158 38.487 -0.070 0.000 1.067 107 N HN 0.447 nan 8.380 nan 0.000 0.497 108 A N -0.249 122.051 122.820 -0.866 0.000 2.356 108 A HA 0.695 4.990 4.320 -0.042 0.000 0.323 108 A C -1.141 175.854 177.584 -0.981 0.000 1.119 108 A CA -0.702 50.905 52.037 -0.718 0.000 0.790 108 A CB 0.749 19.691 19.000 -0.097 0.000 1.273 108 A HN 0.304 nan 8.150 nan 0.000 0.452 109 F N 0.924 120.834 119.950 -0.067 0.000 2.936 109 F HA 0.134 4.636 4.527 -0.042 0.000 0.334 109 F C 1.381 177.178 175.800 -0.005 0.000 1.170 109 F CA -0.082 57.931 58.000 0.022 0.000 1.104 109 F CB 0.182 39.202 39.000 0.033 0.000 1.216 109 F HN 0.327 nan 8.300 nan 0.000 0.518 110 V N 0.470 120.292 119.914 -0.153 0.000 2.324 110 V HA -0.305 3.789 4.120 -0.042 0.000 0.250 110 V C 2.423 178.578 176.094 0.102 0.000 1.060 110 V CA 2.823 65.050 62.300 -0.121 0.000 1.042 110 V CB -0.917 30.531 31.823 -0.624 0.000 0.650 110 V HN 0.594 nan 8.190 nan 0.000 0.450 111 T N -3.194 111.469 114.554 0.182 0.000 3.169 111 T HA 0.265 4.590 4.350 -0.042 0.000 0.250 111 T C 0.473 175.244 174.700 0.118 0.000 1.111 111 T CA 0.068 62.282 62.100 0.189 0.000 1.010 111 T CB -0.251 68.758 68.868 0.236 0.000 0.984 111 T HN 0.299 nan 8.240 nan 0.000 0.537 112 M N 1.965 121.625 119.600 0.100 0.000 2.368 112 M HA 0.420 4.875 4.480 -0.042 0.000 0.311 112 M C -0.071 176.178 176.300 -0.086 0.000 1.168 112 M CA -0.833 54.427 55.300 -0.066 0.000 1.044 112 M CB 0.766 33.219 32.600 -0.245 0.000 1.506 112 M HN -0.068 nan 8.290 nan 0.000 0.475 113 N N 1.597 120.157 118.700 -0.233 0.000 2.564 113 N HA 0.372 5.087 4.740 -0.042 0.000 0.248 113 N C -2.090 173.272 175.510 -0.247 0.000 0.986 113 N CA -0.226 52.749 53.050 -0.125 0.000 0.921 113 N CB 0.286 38.729 38.487 -0.073 0.000 1.136 113 N HN 0.380 nan 8.380 nan 0.000 0.509 114 F N 1.269 121.190 119.950 -0.048 0.000 2.405 114 F HA 0.444 4.944 4.527 -0.045 0.000 0.355 114 F C 1.171 176.957 175.800 -0.023 0.000 1.121 114 F CA -0.414 57.543 58.000 -0.072 0.000 1.112 114 F CB 1.876 40.781 39.000 -0.158 0.000 1.126 114 F HN 0.155 nan 8.300 nan 0.000 0.481 115 T N 0.241 114.881 114.554 0.142 0.000 2.900 115 T HA 0.312 4.637 4.350 -0.042 0.000 0.303 115 T C 0.526 175.306 174.700 0.133 0.000 1.142 115 T CA -0.394 61.772 62.100 0.110 0.000 1.007 115 T CB 1.332 70.227 68.868 0.046 0.000 1.156 115 T HN 0.565 nan 8.240 nan 0.000 0.490 116 S N 1.964 117.772 115.700 0.181 0.000 2.558 116 S HA 0.130 4.574 4.470 -0.042 0.000 0.217 116 S C 0.593 175.361 174.600 0.278 0.000 0.975 116 S CA 0.675 59.039 58.200 0.274 0.000 0.912 116 S CB -0.467 63.048 63.200 0.524 0.000 0.776 116 S HN 0.927 nan 8.310 nan 0.000 0.526 117 D N 1.148 121.661 120.400 0.188 0.000 2.886 117 D HA -0.212 4.402 4.640 -0.042 0.000 0.221 117 D C -0.864 175.568 176.300 0.220 0.000 1.227 117 D CA 0.310 54.397 54.000 0.146 0.000 0.746 117 D CB -2.094 38.750 40.800 0.073 0.000 0.935 117 D HN 0.563 nan 8.370 nan 0.000 0.399 118 F N 0.956 120.873 119.950 -0.054 0.000 2.602 118 F HA 0.004 4.483 4.527 -0.080 0.000 0.385 118 F C 1.723 177.493 175.800 -0.050 0.000 1.063 118 F CA 0.008 57.972 58.000 -0.061 0.000 1.233 118 F CB 0.461 39.408 39.000 -0.089 0.000 1.067 118 F HN 0.134 nan 8.300 nan 0.000 0.564 119 Q N 2.260 122.043 119.800 -0.029 0.000 2.385 119 Q HA 0.142 4.457 4.340 -0.042 0.000 0.262 119 Q C 0.992 176.950 176.000 -0.070 0.000 1.050 119 Q CA -0.599 55.178 55.803 -0.044 0.000 0.903 119 Q CB 0.853 29.542 28.738 -0.081 0.000 1.325 119 Q HN 0.660 nan 8.270 nan 0.000 0.485 120 E N 0.637 120.804 120.200 -0.054 0.000 2.153 120 E HA -0.188 4.137 4.350 -0.042 0.000 0.194 120 E C 1.375 177.921 176.600 -0.091 0.000 0.988 120 E CA 1.274 57.647 56.400 -0.044 0.000 0.811 120 E CB 0.253 29.937 29.700 -0.028 0.000 0.746 120 E HN 0.485 nan 8.360 nan 0.000 0.466 121 K N 0.189 120.488 120.400 -0.169 0.000 2.147 121 K HA -0.161 4.134 4.320 -0.042 0.000 0.205 121 K C 1.193 177.626 176.600 -0.278 0.000 1.049 121 K CA 1.601 57.719 56.287 -0.282 0.000 0.936 121 K CB 0.009 32.276 32.500 -0.389 0.000 0.722 121 K HN 0.038 nan 8.250 nan 0.000 0.446 122 D N 1.344 121.544 120.400 -0.334 0.000 2.194 122 D HA -0.044 4.570 4.640 -0.042 0.000 0.204 122 D C 2.070 178.180 176.300 -0.318 0.000 0.964 122 D CA 0.689 54.378 54.000 -0.518 0.000 0.846 122 D CB 0.022 40.107 40.800 -1.192 0.000 0.962 122 D HN 0.175 nan 8.370 nan 0.000 0.490 123 I N 0.932 121.431 120.570 -0.118 0.000 2.252 123 I HA -0.157 3.988 4.170 -0.042 0.000 0.245 123 I C 2.472 178.640 176.117 0.085 0.000 1.102 123 I CA 0.674 62.019 61.300 0.075 0.000 1.385 123 I CB -0.771 37.286 38.000 0.095 0.000 1.064 123 I HN -0.099 nan 8.210 nan 0.000 0.414 124 V N -0.053 119.920 119.914 0.098 0.000 2.379 124 V HA -0.197 3.898 4.120 -0.042 0.000 0.245 124 V C 2.147 178.410 176.094 0.282 0.000 1.044 124 V CA 1.687 64.099 62.300 0.186 0.000 1.036 124 V CB -0.514 31.449 31.823 0.233 0.000 0.664 124 V HN 0.228 nan 8.190 nan 0.000 0.453 125 F N -0.200 119.718 119.950 -0.054 0.000 2.714 125 F HA 0.487 4.991 4.527 -0.039 0.000 0.294 125 F C 1.271 177.050 175.800 -0.035 0.000 1.120 125 F CA 0.517 58.490 58.000 -0.045 0.000 1.398 125 F CB 0.596 39.561 39.000 -0.059 0.000 1.120 125 F HN 0.332 nan 8.300 nan 0.000 0.589 126 G N 0.145 109.030 108.800 0.141 0.000 2.784 126 G HA2 -0.003 3.932 3.960 -0.042 0.000 0.686 126 G HA3 -0.003 3.932 3.960 -0.042 0.000 0.686 126 G C 0.305 175.235 174.900 0.050 0.000 1.156 126 G CA -0.617 44.547 45.100 0.106 0.000 0.757 126 G HN 0.340 nan 8.290 nan 0.000 0.642 127 G N -0.439 108.436 108.800 0.125 0.000 3.371 127 G HA2 0.388 4.322 3.960 -0.042 0.000 0.248 127 G HA3 0.388 4.322 3.960 -0.042 0.000 0.248 127 G C 0.777 175.827 174.900 0.250 0.000 1.161 127 G CA 1.097 46.273 45.100 0.126 0.000 0.796 127 G HN 0.605 nan 8.290 nan 0.000 0.539 128 D N 1.040 121.542 120.400 0.170 0.000 2.194 128 D HA -0.009 4.605 4.640 -0.042 0.000 0.204 128 D C 2.212 178.550 176.300 0.064 0.000 0.964 128 D CA 0.734 54.805 54.000 0.117 0.000 0.846 128 D CB 0.242 41.094 40.800 0.086 0.000 0.962 128 D HN 0.285 nan 8.370 nan 0.000 0.490 129 K N 0.610 121.042 120.400 0.053 0.000 2.116 129 K HA -0.026 4.269 4.320 -0.042 0.000 0.203 129 K C 2.028 178.641 176.600 0.022 0.000 1.052 129 K CA 0.536 56.841 56.287 0.031 0.000 0.952 129 K CB 0.176 32.695 32.500 0.031 0.000 0.729 129 K HN -0.046 nan 8.250 nan 0.000 0.446 130 K N 0.988 121.403 120.400 0.026 0.000 2.097 130 K HA -0.136 4.159 4.320 -0.042 0.000 0.206 130 K C 2.066 178.702 176.600 0.059 0.000 1.049 130 K CA 0.823 57.125 56.287 0.025 0.000 0.933 130 K CB -0.004 32.490 32.500 -0.009 0.000 0.717 130 K HN -0.002 nan 8.250 nan 0.000 0.442 131 L N 0.963 122.234 121.223 0.080 0.000 2.056 131 L HA -0.070 4.244 4.340 -0.042 0.000 0.207 131 L C 2.179 179.023 176.870 -0.043 0.000 1.078 131 L CA 2.005 56.839 54.840 -0.010 0.000 0.749 131 L CB -0.758 41.228 42.059 -0.122 0.000 0.901 131 L HN 0.184 nan 8.230 nan 0.000 0.433 132 A N -0.433 122.372 122.820 -0.025 0.000 1.908 132 A HA -0.305 3.990 4.320 -0.042 0.000 0.218 132 A C 2.420 179.991 177.584 -0.021 0.000 1.181 132 A CA 2.193 54.213 52.037 -0.029 0.000 0.627 132 A CB -0.636 18.357 19.000 -0.013 0.000 0.818 132 A HN 0.489 nan 8.150 nan 0.000 0.445 133 K N -0.381 120.015 120.400 -0.007 0.000 2.155 133 K HA 0.052 4.347 4.320 -0.042 0.000 0.203 133 K C 1.852 178.453 176.600 0.002 0.000 1.052 133 K CA 1.115 57.401 56.287 -0.002 0.000 0.948 133 K CB -0.361 32.140 32.500 0.001 0.000 0.728 133 K HN 0.427 nan 8.250 nan 0.000 0.448 134 L N 0.591 121.818 121.223 0.006 0.000 2.046 134 L HA -0.120 4.194 4.340 -0.042 0.000 0.208 134 L C 1.978 178.843 176.870 -0.008 0.000 1.077 134 L CA 1.367 56.217 54.840 0.017 0.000 0.747 134 L CB -0.159 41.915 42.059 0.024 0.000 0.896 134 L HN 0.249 nan 8.230 nan 0.000 0.432 135 I N -0.131 120.413 120.570 -0.044 0.000 2.226 135 I HA -0.291 3.853 4.170 -0.042 0.000 0.245 135 I C 2.026 178.119 176.117 -0.040 0.000 1.100 135 I CA 1.262 62.522 61.300 -0.068 0.000 1.374 135 I CB -0.511 37.437 38.000 -0.088 0.000 1.057 135 I HN 0.321 nan 8.210 nan 0.000 0.413 136 D N 0.749 121.135 120.400 -0.023 0.000 2.117 136 D HA -0.175 4.439 4.640 -0.042 0.000 0.197 136 D C 2.067 178.367 176.300 0.001 0.000 0.987 136 D CA 1.230 55.223 54.000 -0.013 0.000 0.829 136 D CB -0.190 40.604 40.800 -0.010 0.000 0.961 136 D HN 0.429 nan 8.370 nan 0.000 0.460 137 E N 0.354 120.564 120.200 0.016 0.000 2.077 137 E HA -0.120 4.205 4.350 -0.042 0.000 0.193 137 E C 2.334 178.983 176.600 0.081 0.000 0.989 137 E CA 0.520 56.943 56.400 0.038 0.000 0.800 137 E CB 0.090 29.823 29.700 0.056 0.000 0.746 137 E HN 0.029 nan 8.360 nan 0.000 0.452 138 V N 1.792 121.766 119.914 0.101 0.000 2.282 138 V HA -0.265 3.830 4.120 -0.042 0.000 0.249 138 V C 2.210 178.375 176.094 0.119 0.000 1.057 138 V CA 1.811 64.210 62.300 0.163 0.000 1.032 138 V CB -0.398 31.401 31.823 -0.040 0.000 0.645 138 V HN 0.238 nan 8.190 nan 0.000 0.447 139 E N 0.202 120.416 120.200 0.024 0.000 2.150 139 E HA -0.168 4.156 4.350 -0.042 0.000 0.193 139 E C 2.443 179.044 176.600 0.002 0.000 0.985 139 E CA 1.828 58.232 56.400 0.007 0.000 0.814 139 E CB -0.461 29.232 29.700 -0.012 0.000 0.752 139 E HN 0.832 nan 8.360 nan 0.000 0.466 140 T N -1.599 112.947 114.554 -0.014 0.000 2.978 140 T HA 0.032 4.357 4.350 -0.042 0.000 0.262 140 T C 2.074 176.713 174.700 -0.101 0.000 1.063 140 T CA 0.404 62.479 62.100 -0.041 0.000 1.140 140 T CB -0.188 68.657 68.868 -0.038 0.000 0.886 140 T HN 0.045 nan 8.240 nan 0.000 0.470 141 L N -1.172 119.946 121.223 -0.176 0.000 2.307 141 L HA 0.396 4.710 4.340 -0.042 0.000 0.211 141 L C 0.155 176.574 176.870 -0.751 0.000 1.099 141 L CA 0.351 54.899 54.840 -0.487 0.000 0.816 141 L CB 0.122 41.796 42.059 -0.643 0.000 0.952 141 L HN 0.203 nan 8.230 nan 0.000 0.455 142 F N -0.783 119.194 119.950 0.045 0.000 2.550 142 F HA 0.331 4.832 4.527 -0.043 0.000 0.348 142 F C -1.849 173.977 175.800 0.043 0.000 1.219 142 F CA -1.785 56.263 58.000 0.080 0.000 1.203 142 F CB 0.375 39.362 39.000 -0.020 0.000 1.436 142 F HN -0.197 nan 8.300 nan 0.000 0.541 143 P HA -0.136 nan 4.420 nan 0.000 0.218 143 P C 1.496 178.867 177.300 0.118 0.000 1.149 143 P CA 0.980 64.133 63.100 0.089 0.000 0.817 143 P CB 0.357 32.088 31.700 0.052 0.000 0.785 144 L N -0.653 120.684 121.223 0.190 0.000 2.610 144 L HA 0.029 4.344 4.340 -0.042 0.000 0.232 144 L C 0.731 177.757 176.870 0.259 0.000 1.149 144 L CA 0.258 55.217 54.840 0.198 0.000 0.872 144 L CB -2.008 40.167 42.059 0.192 0.000 0.992 144 L HN 0.058 nan 8.230 nan 0.000 0.447 145 N N -0.842 118.012 118.700 0.256 0.000 2.492 145 N HA -0.016 4.699 4.740 -0.042 0.000 0.260 145 N C 0.514 176.064 175.510 0.068 0.000 1.215 145 N CA 0.135 53.282 53.050 0.163 0.000 0.923 145 N CB 0.463 38.822 38.487 -0.214 0.000 1.092 145 N HN -0.073 nan 8.380 nan 0.000 0.448 146 K N 0.728 121.167 120.400 0.066 0.000 2.372 146 K HA 0.266 4.560 4.320 -0.042 0.000 0.200 146 K C 0.176 176.773 176.600 -0.005 0.000 1.022 146 K CA -0.069 56.238 56.287 0.034 0.000 1.125 146 K CB 0.403 32.932 32.500 0.049 0.000 0.855 146 K HN 0.813 nan 8.250 nan 0.000 0.524 147 G N 0.836 109.600 108.800 -0.059 0.000 2.325 147 G HA2 0.358 4.293 3.960 -0.042 0.000 0.297 147 G HA3 0.358 4.293 3.960 -0.042 0.000 0.297 147 G C -1.795 172.988 174.900 -0.195 0.000 1.448 147 G CA -0.937 44.110 45.100 -0.088 0.000 0.838 147 G HN 0.018 nan 8.290 nan 0.000 0.579 148 I N 0.561 121.003 120.570 -0.214 0.000 2.569 148 I HA 0.496 4.640 4.170 -0.042 0.000 0.290 148 I C -0.122 175.814 176.117 -0.303 0.000 1.088 148 I CA -0.741 60.374 61.300 -0.308 0.000 1.047 148 I CB 2.500 40.320 38.000 -0.299 0.000 1.237 148 I HN 0.440 nan 8.210 nan 0.000 0.421 149 S N 4.110 119.626 115.700 -0.307 0.000 2.578 149 S HA 0.604 5.048 4.470 -0.042 0.000 0.301 149 S C -0.726 173.666 174.600 -0.346 0.000 1.091 149 S CA -0.692 57.262 58.200 -0.411 0.000 1.032 149 S CB 2.556 65.490 63.200 -0.443 0.000 1.064 149 S HN 0.453 nan 8.310 nan 0.000 0.508 150 V N 3.358 123.031 119.914 -0.401 0.000 2.357 150 V HA 0.368 4.463 4.120 -0.042 0.000 0.281 150 V C -1.191 174.746 176.094 -0.261 0.000 1.015 150 V CA -0.576 61.545 62.300 -0.298 0.000 0.827 150 V CB 1.277 32.892 31.823 -0.348 0.000 1.018 150 V HN 0.807 nan 8.190 nan 0.000 0.432 151 Q N 4.181 123.886 119.800 -0.158 0.000 2.369 151 Q HA 0.349 4.664 4.340 -0.042 0.000 0.247 151 Q C 0.289 176.314 176.000 0.042 0.000 1.083 151 Q CA 0.156 55.912 55.803 -0.079 0.000 0.905 151 Q CB 1.206 29.940 28.738 -0.006 0.000 1.305 151 Q HN 0.782 nan 8.270 nan 0.000 0.465 152 S N 2.867 118.567 115.700 -0.001 0.000 2.510 152 S HA 0.088 4.533 4.470 -0.042 0.000 0.279 152 S C 0.390 174.981 174.600 -0.016 0.000 1.284 152 S CA -0.229 57.968 58.200 -0.005 0.000 1.059 152 S CB 0.772 63.953 63.200 -0.031 0.000 0.901 152 S HN 0.384 nan 8.310 nan 0.000 0.491 153 E N 1.077 121.195 120.200 -0.136 0.000 2.322 153 E HA 0.178 4.502 4.350 -0.042 0.000 0.257 153 E C 0.971 177.491 176.600 -0.134 0.000 1.155 153 E CA -0.815 55.452 56.400 -0.222 0.000 0.936 153 E CB 0.429 29.905 29.700 -0.374 0.000 1.130 153 E HN 0.648 nan 8.360 nan 0.000 0.465 154 C N 1.117 120.387 119.300 -0.050 0.000 2.363 154 C HA -0.175 4.259 4.460 -0.042 0.000 0.274 154 C C -0.413 174.694 174.990 0.194 0.000 1.183 154 C CA 0.931 60.062 59.018 0.189 0.000 1.771 154 C CB -1.972 25.903 27.740 0.225 0.000 2.059 154 C HN 0.726 nan 8.230 nan 0.000 0.455 155 P HA -0.113 nan 4.420 nan 0.000 0.216 155 P C 1.554 178.861 177.300 0.011 0.000 1.150 155 P CA 1.366 64.459 63.100 -0.012 0.000 0.843 155 P CB -0.296 31.355 31.700 -0.083 0.000 0.787 156 I N -0.483 120.044 120.570 -0.070 0.000 2.113 156 I HA -0.204 3.941 4.170 -0.042 0.000 0.242 156 I C 2.437 178.609 176.117 0.092 0.000 1.064 156 I CA 2.362 63.649 61.300 -0.022 0.000 1.320 156 I CB -2.313 35.642 38.000 -0.075 0.000 1.028 156 I HN 0.040 nan 8.210 nan 0.000 0.406 157 G N 0.650 109.554 108.800 0.174 0.000 2.394 157 G HA2 -0.104 3.830 3.960 -0.042 0.000 0.215 157 G HA3 -0.104 3.830 3.960 -0.042 0.000 0.215 157 G C 1.864 176.873 174.900 0.182 0.000 1.165 157 G CA 0.285 45.533 45.100 0.248 0.000 0.784 157 G HN 0.339 nan 8.290 nan 0.000 0.535 158 L N 0.852 122.143 121.223 0.113 0.000 2.046 158 L HA 0.010 4.324 4.340 -0.042 0.000 0.208 158 L C 2.666 179.536 176.870 0.001 0.000 1.077 158 L CA 1.065 55.876 54.840 -0.050 0.000 0.747 158 L CB -0.411 41.566 42.059 -0.137 0.000 0.896 158 L HN 0.412 nan 8.230 nan 0.000 0.432 159 I N -2.655 117.942 120.570 0.045 0.000 3.684 159 I HA 0.290 4.435 4.170 -0.042 0.000 0.304 159 I C 1.088 177.240 176.117 0.059 0.000 1.278 159 I CA 0.416 61.749 61.300 0.055 0.000 1.272 159 I CB -0.593 37.465 38.000 0.097 0.000 1.029 159 I HN 0.228 nan 8.210 nan 0.000 0.458 160 G N 1.933 110.771 108.800 0.063 0.000 2.298 160 G HA2 -0.228 3.707 3.960 -0.042 0.000 0.287 160 G HA3 -0.228 3.707 3.960 -0.042 0.000 0.287 160 G C -0.527 174.416 174.900 0.071 0.000 1.075 160 G CA 0.160 45.296 45.100 0.060 0.000 0.960 160 G HN 0.524 nan 8.290 nan 0.000 0.502 161 D N -0.263 120.193 120.400 0.093 0.000 2.313 161 D HA 0.476 5.090 4.640 -0.042 0.000 0.247 161 D C 0.056 176.406 176.300 0.084 0.000 1.094 161 D CA -0.122 53.942 54.000 0.107 0.000 0.925 161 D CB 1.239 42.137 40.800 0.164 0.000 1.188 161 D HN 0.185 nan 8.370 nan 0.000 0.430 162 D N 0.530 120.973 120.400 0.071 0.000 2.458 162 D HA 0.189 4.804 4.640 -0.042 0.000 0.258 162 D C 1.243 177.560 176.300 0.028 0.000 1.134 162 D CA -0.339 53.690 54.000 0.048 0.000 0.915 162 D CB 0.124 40.950 40.800 0.043 0.000 1.028 162 D HN 0.350 nan 8.370 nan 0.000 0.508 163 I N -0.794 119.783 120.570 0.011 0.000 2.830 163 I HA 0.022 4.166 4.170 -0.042 0.000 0.263 163 I C 1.294 177.343 176.117 -0.113 0.000 1.230 163 I CA 0.618 61.883 61.300 -0.058 0.000 1.480 163 I CB 0.126 38.073 38.000 -0.087 0.000 1.095 163 I HN 0.057 nan 8.210 nan 0.000 0.455 164 E N 1.799 121.962 120.200 -0.062 0.000 2.072 164 E HA -0.118 4.207 4.350 -0.042 0.000 0.191 164 E C 2.371 178.982 176.600 0.018 0.000 0.985 164 E CA 1.637 58.018 56.400 -0.033 0.000 0.801 164 E CB -0.185 29.582 29.700 0.111 0.000 0.750 164 E HN 0.490 nan 8.360 nan 0.000 0.452 165 S N -0.073 115.644 115.700 0.028 0.000 2.359 165 S HA -0.156 4.288 4.470 -0.042 0.000 0.224 165 S C 2.144 176.747 174.600 0.005 0.000 1.035 165 S CA 1.290 59.510 58.200 0.033 0.000 1.018 165 S CB -0.365 62.852 63.200 0.029 0.000 0.876 165 S HN 0.069 nan 8.310 nan 0.000 0.448 166 V N 1.829 121.727 119.914 -0.028 0.000 2.295 166 V HA -0.167 3.927 4.120 -0.042 0.000 0.246 166 V C 2.422 178.466 176.094 -0.083 0.000 1.049 166 V CA 1.960 64.229 62.300 -0.052 0.000 1.024 166 V CB -1.079 30.701 31.823 -0.071 0.000 0.648 166 V HN 0.424 nan 8.190 nan 0.000 0.447 167 S N -0.530 115.085 115.700 -0.142 0.000 2.383 167 S HA -0.222 4.223 4.470 -0.042 0.000 0.229 167 S C 1.996 176.551 174.600 -0.073 0.000 1.030 167 S CA 1.628 59.708 58.200 -0.201 0.000 1.002 167 S CB -0.250 62.684 63.200 -0.443 0.000 0.829 167 S HN 0.605 nan 8.310 nan 0.000 0.467 168 K N 0.433 120.852 120.400 0.032 0.000 2.076 168 K HA 0.059 4.354 4.320 -0.042 0.000 0.204 168 K C 2.070 178.709 176.600 0.063 0.000 1.051 168 K CA 0.862 57.225 56.287 0.127 0.000 0.949 168 K CB -0.208 32.395 32.500 0.171 0.000 0.726 168 K HN 0.125 nan 8.250 nan 0.000 0.443 169 V N 1.837 121.770 119.914 0.032 0.000 2.283 169 V HA -0.202 3.892 4.120 -0.042 0.000 0.243 169 V C 2.147 178.244 176.094 0.005 0.000 1.039 169 V CA 1.534 63.845 62.300 0.019 0.000 1.016 169 V CB -0.288 31.542 31.823 0.012 0.000 0.650 169 V HN 0.205 nan 8.190 nan 0.000 0.449 170 K N 0.575 120.967 120.400 -0.014 0.000 2.057 170 K HA -0.087 4.207 4.320 -0.042 0.000 0.207 170 K C 2.236 178.822 176.600 -0.022 0.000 1.049 170 K CA 1.521 57.792 56.287 -0.027 0.000 0.931 170 K CB -0.989 31.479 32.500 -0.054 0.000 0.714 170 K HN 0.536 nan 8.250 nan 0.000 0.440 171 G N 0.964 109.754 108.800 -0.016 0.000 2.422 171 G HA2 -0.224 3.711 3.960 -0.042 0.000 0.218 171 G HA3 -0.224 3.711 3.960 -0.042 0.000 0.218 171 G C 1.659 176.572 174.900 0.022 0.000 1.146 171 G CA 1.128 46.229 45.100 0.002 0.000 0.769 171 G HN 0.378 nan 8.290 nan 0.000 0.547 172 A N 0.591 123.428 122.820 0.029 0.000 1.872 172 A HA 0.063 4.358 4.320 -0.042 0.000 0.214 172 A C 2.131 179.724 177.584 0.016 0.000 1.187 172 A CA 1.802 53.856 52.037 0.028 0.000 0.614 172 A CB -0.474 18.544 19.000 0.032 0.000 0.826 172 A HN 0.424 nan 8.150 nan 0.000 0.442 173 E N -0.124 120.082 120.200 0.010 0.000 2.097 173 E HA -0.181 4.143 4.350 -0.042 0.000 0.196 173 E C 1.382 177.983 176.600 0.002 0.000 1.000 173 E CA 1.392 57.794 56.400 0.004 0.000 0.804 173 E CB -0.137 29.562 29.700 -0.001 0.000 0.740 173 E HN 0.620 nan 8.360 nan 0.000 0.454 174 L N -0.219 121.003 121.223 -0.002 0.000 2.693 174 L HA 0.175 4.490 4.340 -0.042 0.000 0.235 174 L C 0.687 177.557 176.870 0.001 0.000 1.127 174 L CA -0.182 54.656 54.840 -0.005 0.000 0.914 174 L CB 0.537 42.586 42.059 -0.016 0.000 1.193 174 L HN -0.100 nan 8.230 nan 0.000 0.502 175 S N 0.802 116.507 115.700 0.008 0.000 3.614 175 S HA -0.198 4.247 4.470 -0.042 0.000 0.360 175 S C 0.187 174.794 174.600 0.013 0.000 1.023 175 S CA 0.933 59.142 58.200 0.015 0.000 1.114 175 S CB -0.965 62.245 63.200 0.015 0.000 0.907 175 S HN 0.421 nan 8.310 nan 0.000 0.470 176 K N 0.982 121.386 120.400 0.006 0.000 2.371 176 K HA 0.551 4.846 4.320 -0.042 0.000 0.251 176 K C -0.389 176.212 176.600 0.000 0.000 0.934 176 K CA -0.434 55.850 56.287 -0.004 0.000 0.798 176 K CB 1.304 33.788 32.500 -0.028 0.000 1.204 176 K HN -0.011 nan 8.250 nan 0.000 0.427 177 T N 4.290 118.848 114.554 0.006 0.000 2.752 177 T HA 0.351 4.675 4.350 -0.042 0.000 0.295 177 T C -0.011 174.658 174.700 -0.052 0.000 0.923 177 T CA 0.077 62.191 62.100 0.023 0.000 1.112 177 T CB -0.357 68.541 68.868 0.051 0.000 0.884 177 T HN 0.348 nan 8.240 nan 0.000 0.525 178 I N 4.007 124.522 120.570 -0.092 0.000 2.420 178 I HA 0.270 4.415 4.170 -0.042 0.000 0.282 178 I C -0.346 175.526 176.117 -0.408 0.000 1.019 178 I CA -0.957 60.205 61.300 -0.230 0.000 1.130 178 I CB 1.691 39.560 38.000 -0.218 0.000 1.262 178 I HN 0.279 nan 8.210 nan 0.000 0.454 179 V N 8.608 128.230 119.914 -0.488 0.000 2.368 179 V HA 0.259 4.354 4.120 -0.042 0.000 0.266 179 V C -2.003 173.581 176.094 -0.850 0.000 1.045 179 V CA -1.559 60.292 62.300 -0.748 0.000 0.899 179 V CB 0.771 32.193 31.823 -0.668 0.000 1.006 179 V HN 0.530 nan 8.190 nan 0.000 0.470 180 P HA 0.293 nan 4.420 nan 0.000 0.287 180 P C -0.876 176.125 177.300 -0.499 0.000 1.294 180 P CA -0.178 62.529 63.100 -0.655 0.000 0.776 180 P CB 1.603 32.953 31.700 -0.584 0.000 0.889 181 V N 5.771 125.447 119.914 -0.398 0.000 2.407 181 V HA 0.349 4.444 4.120 -0.042 0.000 0.291 181 V C 0.870 176.862 176.094 -0.170 0.000 1.018 181 V CA -0.592 61.535 62.300 -0.288 0.000 0.842 181 V CB 1.523 33.098 31.823 -0.412 0.000 0.996 181 V HN 0.406 nan 8.190 nan 0.000 0.426 182 R N 3.271 123.705 120.500 -0.110 0.000 3.171 182 R HA 0.237 4.551 4.340 -0.042 0.000 0.241 182 R C 0.355 176.590 176.300 -0.108 0.000 1.421 182 R CA -0.211 55.836 56.100 -0.089 0.000 1.444 182 R CB 0.265 30.533 30.300 -0.054 0.000 1.247 182 R HN 0.927 nan 8.270 nan 0.000 0.636 183 C N -0.692 118.545 119.300 -0.105 0.000 2.469 183 C HA 0.304 4.738 4.460 -0.042 0.000 0.298 183 C C 0.072 174.994 174.990 -0.115 0.000 1.436 183 C CA -1.124 57.835 59.018 -0.099 0.000 1.783 183 C CB -1.244 26.459 27.740 -0.062 0.000 2.726 183 C HN 0.461 nan 8.230 nan 0.000 0.541 184 E N 1.240 121.292 120.200 -0.248 0.000 2.558 184 E HA 0.326 4.650 4.350 -0.042 0.000 0.255 184 E C 1.589 177.961 176.600 -0.380 0.000 0.968 184 E CA 0.947 57.133 56.400 -0.356 0.000 0.939 184 E CB 0.509 29.788 29.700 -0.702 0.000 0.921 184 E HN 0.608 nan 8.360 nan 0.000 0.477 185 G N 2.865 111.581 108.800 -0.140 0.000 2.499 185 G HA2 -0.302 3.632 3.960 -0.042 0.000 0.221 185 G HA3 -0.302 3.632 3.960 -0.042 0.000 0.221 185 G C 1.121 176.010 174.900 -0.019 0.000 1.109 185 G CA 1.066 46.143 45.100 -0.039 0.000 0.749 185 G HN 0.658 nan 8.290 nan 0.000 0.568 186 F N 0.227 120.181 119.950 0.007 0.000 2.367 186 F HA 0.368 4.865 4.527 -0.049 0.000 0.298 186 F C 1.283 177.089 175.800 0.010 0.000 1.094 186 F CA -0.822 57.182 58.000 0.006 0.000 1.409 186 F CB -0.349 38.650 39.000 -0.002 0.000 1.064 186 F HN -0.137 nan 8.300 nan 0.000 0.528 187 R N 1.666 121.899 120.500 -0.446 0.000 2.570 187 R HA 0.372 4.687 4.340 -0.042 0.000 0.277 187 R C 0.845 177.092 176.300 -0.088 0.000 1.039 187 R CA 0.983 56.926 56.100 -0.262 0.000 1.065 187 R CB -0.208 29.837 30.300 -0.425 0.000 0.964 187 R HN 0.698 nan 8.270 nan 0.000 0.428 188 G N 0.961 109.749 108.800 -0.020 0.000 2.698 188 G HA2 -0.290 3.645 3.960 -0.042 0.000 0.233 188 G HA3 -0.290 3.645 3.960 -0.042 0.000 0.233 188 G C 0.328 175.242 174.900 0.023 0.000 1.352 188 G CA -0.251 44.847 45.100 -0.003 0.000 0.879 188 G HN 0.815 nan 8.290 nan 0.000 0.567 189 V N -3.399 116.531 119.914 0.025 0.000 3.604 189 V HA 0.691 4.786 4.120 -0.042 0.000 0.277 189 V C 0.901 177.031 176.094 0.061 0.000 1.399 189 V CA 1.764 64.092 62.300 0.045 0.000 1.034 189 V CB -0.183 31.665 31.823 0.042 0.000 0.824 189 V HN 2.432 nan 8.190 nan 0.000 0.439 190 S N -0.870 114.858 115.700 0.047 0.000 2.724 190 S HA 0.407 4.851 4.470 -0.042 0.000 0.278 190 S C 0.133 174.703 174.600 -0.051 0.000 1.190 190 S CA -0.184 58.048 58.200 0.053 0.000 0.860 190 S CB 1.550 64.843 63.200 0.155 0.000 1.206 190 S HN 0.042 nan 8.310 nan 0.000 0.507 191 Q N 0.938 120.620 119.800 -0.197 0.000 2.291 191 Q HA 0.055 4.369 4.340 -0.042 0.000 0.206 191 Q C 2.070 177.837 176.000 -0.388 0.000 0.976 191 Q CA 1.480 57.044 55.803 -0.398 0.000 0.875 191 Q CB -0.471 27.800 28.738 -0.778 0.000 0.927 191 Q HN 0.635 nan 8.270 nan 0.000 0.450 192 S N 0.065 115.601 115.700 -0.273 0.000 2.359 192 S HA -0.139 4.305 4.470 -0.042 0.000 0.224 192 S C 1.622 176.250 174.600 0.047 0.000 1.035 192 S CA 0.924 59.118 58.200 -0.009 0.000 1.018 192 S CB -0.234 63.137 63.200 0.284 0.000 0.876 192 S HN 0.460 nan 8.310 nan 0.000 0.448 193 L N 0.807 122.039 121.223 0.015 0.000 2.093 193 L HA -0.030 4.285 4.340 -0.042 0.000 0.208 193 L C 2.494 179.352 176.870 -0.019 0.000 1.085 193 L CA 1.611 56.449 54.840 -0.004 0.000 0.755 193 L CB -1.318 40.726 42.059 -0.024 0.000 0.904 193 L HN 0.539 nan 8.230 nan 0.000 0.435 194 G N -0.992 107.775 108.800 -0.056 0.000 2.432 194 G HA2 -0.272 3.663 3.960 -0.042 0.000 0.219 194 G HA3 -0.272 3.663 3.960 -0.042 0.000 0.219 194 G C 1.397 176.273 174.900 -0.040 0.000 1.135 194 G CA 0.355 45.416 45.100 -0.065 0.000 0.767 194 G HN 0.447 nan 8.290 nan 0.000 0.550 195 Q N -0.762 119.018 119.800 -0.032 0.000 2.046 195 Q HA -0.105 4.210 4.340 -0.042 0.000 0.200 195 Q C 2.294 178.334 176.000 0.068 0.000 0.975 195 Q CA 1.388 57.211 55.803 0.033 0.000 0.836 195 Q CB -0.266 28.527 28.738 0.092 0.000 0.896 195 Q HN 0.646 nan 8.270 nan 0.000 0.428 196 H N 0.575 119.555 119.070 -0.149 0.000 2.319 196 H HA -0.109 4.421 4.556 -0.043 0.000 0.299 196 H C 1.756 176.943 175.328 -0.234 0.000 1.092 196 H CA 1.785 57.524 56.048 -0.516 0.000 1.302 196 H CB -0.078 29.252 29.762 -0.720 0.000 1.373 196 H HN 0.161 nan 8.280 nan 0.000 0.497 197 I N -0.259 120.254 120.570 -0.095 0.000 2.315 197 I HA -0.234 3.910 4.170 -0.042 0.000 0.248 197 I C 2.586 178.714 176.117 0.018 0.000 1.117 197 I CA 0.967 62.233 61.300 -0.057 0.000 1.404 197 I CB -0.298 37.686 38.000 -0.027 0.000 1.071 197 I HN 0.402 nan 8.210 nan 0.000 0.419 198 A N 0.483 123.353 122.820 0.084 0.000 1.929 198 A HA -0.172 4.123 4.320 -0.042 0.000 0.216 198 A C 2.057 179.758 177.584 0.195 0.000 1.176 198 A CA 1.558 53.772 52.037 0.296 0.000 0.628 198 A CB -0.758 18.369 19.000 0.212 0.000 0.816 198 A HN 0.456 nan 8.150 nan 0.000 0.444 199 N N -0.077 118.646 118.700 0.039 0.000 2.106 199 N HA -0.144 4.571 4.740 -0.042 0.000 0.188 199 N C 0.840 176.346 175.510 -0.007 0.000 1.029 199 N CA 1.358 54.425 53.050 0.028 0.000 0.848 199 N CB -0.212 38.290 38.487 0.025 0.000 1.007 199 N HN 0.371 nan 8.380 nan 0.000 0.423 200 D N 1.033 121.360 120.400 -0.121 0.000 2.178 200 D HA -0.054 4.560 4.640 -0.042 0.000 0.202 200 D C 1.823 178.168 176.300 0.076 0.000 0.974 200 D CA 0.484 54.423 54.000 -0.101 0.000 0.841 200 D CB -0.237 40.454 40.800 -0.180 0.000 0.953 200 D HN 0.230 nan 8.370 nan 0.000 0.478 201 A N 0.525 123.464 122.820 0.198 0.000 1.930 201 A HA -0.117 4.178 4.320 -0.042 0.000 0.217 201 A C 2.418 180.310 177.584 0.513 0.000 1.175 201 A CA 1.272 53.531 52.037 0.371 0.000 0.627 201 A CB -0.556 18.642 19.000 0.331 0.000 0.815 201 A HN 0.177 nan 8.150 nan 0.000 0.443 202 V N 0.015 120.201 119.914 0.455 0.000 2.427 202 V HA -0.202 3.892 4.120 -0.042 0.000 0.248 202 V C 2.553 178.777 176.094 0.218 0.000 1.051 202 V CA 1.926 64.422 62.300 0.326 0.000 1.048 202 V CB -1.003 30.863 31.823 0.073 0.000 0.666 202 V HN 0.608 nan 8.190 nan 0.000 0.456 203 R N 0.612 121.177 120.500 0.107 0.000 2.073 203 R HA -0.191 4.123 4.340 -0.042 0.000 0.234 203 R C 1.955 178.227 176.300 -0.047 0.000 1.134 203 R CA 2.275 58.344 56.100 -0.051 0.000 0.952 203 R CB -0.451 29.677 30.300 -0.286 0.000 0.850 203 R HN 0.534 nan 8.270 nan 0.000 0.433 204 D N -1.313 119.067 120.400 -0.034 0.000 2.194 204 D HA -0.125 4.490 4.640 -0.042 0.000 0.204 204 D C 1.220 177.310 176.300 -0.351 0.000 0.964 204 D CA 1.029 54.893 54.000 -0.226 0.000 0.846 204 D CB -0.123 40.504 40.800 -0.288 0.000 0.962 204 D HN 0.372 nan 8.370 nan 0.000 0.490 205 W N -0.246 121.081 121.300 0.044 0.000 2.871 205 W HA 0.228 4.867 4.660 -0.036 0.000 0.340 205 W C 1.503 178.063 176.519 0.068 0.000 1.058 205 W CA -0.133 57.237 57.345 0.042 0.000 1.633 205 W CB 0.563 30.032 29.460 0.015 0.000 1.067 205 W HN -0.243 nan 8.180 nan 0.000 0.554 206 V N -1.107 118.963 119.914 0.259 0.000 3.177 206 V HA -0.011 4.084 4.120 -0.042 0.000 0.219 206 V C 1.579 177.753 176.094 0.135 0.000 1.344 206 V CA 0.130 62.544 62.300 0.190 0.000 1.324 206 V CB -0.629 31.313 31.823 0.198 0.000 1.165 206 V HN -0.122 nan 8.190 nan 0.000 0.510 207 L N 2.101 123.419 121.223 0.157 0.000 2.079 207 L HA -0.036 4.279 4.340 -0.042 0.000 0.210 207 L C 2.063 179.055 176.870 0.203 0.000 1.081 207 L CA 2.569 57.525 54.840 0.193 0.000 0.752 207 L CB -0.905 41.330 42.059 0.293 0.000 0.896 207 L HN 0.374 nan 8.230 nan 0.000 0.433 208 G N -1.756 107.159 108.800 0.192 0.000 2.813 208 G HA2 -0.182 3.752 3.960 -0.042 0.000 0.209 208 G HA3 -0.182 3.752 3.960 -0.042 0.000 0.209 208 G C 1.597 176.571 174.900 0.123 0.000 1.150 208 G CA 0.349 45.566 45.100 0.195 0.000 0.785 208 G HN 0.378 nan 8.290 nan 0.000 0.535 209 K N 0.504 120.960 120.400 0.092 0.000 2.160 209 K HA -0.058 4.236 4.320 -0.042 0.000 0.206 209 K C 1.783 178.417 176.600 0.057 0.000 1.047 209 K CA 0.797 57.124 56.287 0.067 0.000 0.930 209 K CB -0.048 32.489 32.500 0.062 0.000 0.720 209 K HN 0.180 nan 8.250 nan 0.000 0.450 210 R N 0.329 120.860 120.500 0.051 0.000 2.609 210 R HA 0.049 4.364 4.340 -0.042 0.000 0.326 210 R C 0.170 176.501 176.300 0.052 0.000 1.090 210 R CA -0.179 55.944 56.100 0.038 0.000 1.072 210 R CB 0.476 30.779 30.300 0.006 0.000 1.330 210 R HN 0.176 nan 8.270 nan 0.000 0.572 211 D N 1.477 121.931 120.400 0.090 0.000 2.219 211 D HA -0.145 4.470 4.640 -0.042 0.000 0.205 211 D C 1.407 177.762 176.300 0.091 0.000 0.970 211 D CA 1.188 55.264 54.000 0.126 0.000 0.851 211 D CB 0.343 41.246 40.800 0.172 0.000 0.943 211 D HN 0.339 nan 8.370 nan 0.000 0.488 212 E N 0.342 120.583 120.200 0.069 0.000 2.086 212 E HA -0.065 4.260 4.350 -0.042 0.000 0.190 212 E C 0.564 177.196 176.600 0.053 0.000 0.975 212 E CA 0.128 56.561 56.400 0.055 0.000 0.813 212 E CB 0.110 29.837 29.700 0.045 0.000 0.768 212 E HN 0.178 nan 8.360 nan 0.000 0.457 213 D N 1.576 122.008 120.400 0.054 0.000 2.434 213 D HA -0.044 4.571 4.640 -0.042 0.000 0.252 213 D C 0.517 176.859 176.300 0.069 0.000 1.185 213 D CA 0.507 54.541 54.000 0.058 0.000 0.886 213 D CB 0.898 41.731 40.800 0.055 0.000 1.148 213 D HN 0.047 nan 8.370 nan 0.000 0.483 214 T N -0.865 113.730 114.554 0.068 0.000 3.129 214 T HA 0.007 4.332 4.350 -0.042 0.000 0.267 214 T C 1.371 176.119 174.700 0.081 0.000 1.018 214 T CA 0.094 62.238 62.100 0.074 0.000 0.903 214 T CB -0.085 68.815 68.868 0.054 0.000 1.067 214 T HN 0.338 nan 8.240 nan 0.000 0.549 215 T N -0.799 113.810 114.554 0.091 0.000 3.129 215 T HA 0.262 4.586 4.350 -0.042 0.000 0.251 215 T C 0.169 174.938 174.700 0.115 0.000 1.117 215 T CA -0.613 61.536 62.100 0.081 0.000 1.034 215 T CB -0.778 68.131 68.868 0.069 0.000 0.968 215 T HN 0.347 nan 8.240 nan 0.000 0.526 216 F N 3.117 123.074 119.950 0.012 0.000 2.472 216 F HA 0.574 5.076 4.527 -0.041 0.000 0.364 216 F C 0.459 176.265 175.800 0.011 0.000 1.090 216 F CA -2.018 55.990 58.000 0.012 0.000 1.188 216 F CB 0.293 39.299 39.000 0.010 0.000 1.105 216 F HN 0.189 nan 8.300 nan 0.000 0.536 217 A N 6.057 128.478 122.820 -0.664 0.000 2.671 217 A HA 0.436 4.731 4.320 -0.042 0.000 0.306 217 A C 0.203 177.343 177.584 -0.740 0.000 1.473 217 A CA -0.122 51.604 52.037 -0.519 0.000 1.155 217 A CB -1.173 17.628 19.000 -0.332 0.000 1.123 217 A HN 0.817 nan 8.150 nan 0.000 0.545 218 S N 1.763 117.197 115.700 -0.443 0.000 2.617 218 S HA 0.655 5.100 4.470 -0.042 0.000 0.259 218 S C 0.465 174.995 174.600 -0.118 0.000 1.301 218 S CA 0.169 58.248 58.200 -0.201 0.000 0.984 218 S CB 0.922 64.171 63.200 0.082 0.000 0.954 218 S HN 1.314 nan 8.310 nan 0.000 0.572 219 T N -3.497 111.034 114.554 -0.038 0.000 2.883 219 T HA 0.533 4.858 4.350 -0.042 0.000 0.296 219 T C -2.569 172.066 174.700 -0.108 0.000 1.117 219 T CA -1.871 60.191 62.100 -0.064 0.000 1.006 219 T CB 1.557 70.421 68.868 -0.006 0.000 1.191 219 T HN 0.362 nan 8.240 nan 0.000 0.508 220 P HA -0.053 nan 4.420 nan 0.000 0.226 220 P C 0.260 177.332 177.300 -0.380 0.000 1.146 220 P CA 1.016 63.866 63.100 -0.417 0.000 0.773 220 P CB -0.277 31.044 31.700 -0.631 0.000 0.772 221 Y N -0.644 119.717 120.300 0.100 0.000 2.636 221 Y HA 0.232 4.756 4.550 -0.043 0.000 0.260 221 Y C 0.442 176.339 175.900 -0.005 0.000 1.177 221 Y CA -1.061 57.008 58.100 -0.053 0.000 1.209 221 Y CB -0.044 38.300 38.460 -0.194 0.000 1.166 221 Y HN -0.157 nan 8.280 nan 0.000 0.531 222 D N 1.037 121.545 120.400 0.180 0.000 2.350 222 D HA 0.323 4.937 4.640 -0.042 0.000 0.249 222 D C -0.348 176.064 176.300 0.186 0.000 1.119 222 D CA 0.391 54.497 54.000 0.176 0.000 0.886 222 D CB 2.284 43.203 40.800 0.199 0.000 1.195 222 D HN -0.046 nan 8.370 nan 0.000 0.437 223 V N 0.365 120.360 119.914 0.135 0.000 3.181 223 V HA 0.829 4.923 4.120 -0.042 0.000 0.308 223 V C -1.368 174.765 176.094 0.065 0.000 1.214 223 V CA -0.687 61.680 62.300 0.111 0.000 1.053 223 V CB 2.304 34.183 31.823 0.094 0.000 1.069 223 V HN 0.697 nan 8.190 nan 0.000 0.441 224 A N 2.910 125.747 122.820 0.029 0.000 2.455 224 A HA 0.810 5.105 4.320 -0.042 0.000 0.300 224 A C -1.184 176.389 177.584 -0.019 0.000 1.040 224 A CA -0.516 51.532 52.037 0.020 0.000 0.697 224 A CB 1.276 20.270 19.000 -0.008 0.000 1.265 224 A HN 0.681 nan 8.150 nan 0.000 0.407 225 I N 3.452 124.033 120.570 0.018 0.000 2.337 225 I HA 0.220 4.365 4.170 -0.042 0.000 0.291 225 I C -0.601 175.512 176.117 -0.008 0.000 1.046 225 I CA -0.194 61.116 61.300 0.016 0.000 1.324 225 I CB 0.573 38.596 38.000 0.038 0.000 1.409 225 I HN 0.362 nan 8.210 nan 0.000 0.494 226 I N 5.661 126.183 120.570 -0.079 0.000 2.355 226 I HA 0.314 4.458 4.170 -0.042 0.000 0.288 226 I C 0.950 176.980 176.117 -0.144 0.000 0.999 226 I CA -0.342 60.818 61.300 -0.233 0.000 1.163 226 I CB 0.760 38.520 38.000 -0.398 0.000 1.316 226 I HN 0.891 nan 8.210 nan 0.000 0.454 227 G N 4.503 113.173 108.800 -0.217 0.000 2.171 227 G HA2 -0.188 3.747 3.960 -0.042 0.000 0.238 227 G HA3 -0.188 3.747 3.960 -0.042 0.000 0.238 227 G C -0.238 174.437 174.900 -0.375 0.000 1.039 227 G CA -0.217 44.689 45.100 -0.324 0.000 0.759 227 G HN 0.633 nan 8.290 nan 0.000 0.501 228 D N -0.724 119.398 120.400 -0.464 0.000 2.481 228 D HA 0.501 5.116 4.640 -0.042 0.000 0.246 228 D C 0.433 176.462 176.300 -0.451 0.000 1.109 228 D CA -0.741 53.112 54.000 -0.244 0.000 0.845 228 D CB 0.775 41.535 40.800 -0.067 0.000 1.160 228 D HN 0.162 nan 8.370 nan 0.000 0.534 229 Y N 2.422 122.735 120.300 0.023 0.000 2.532 229 Y HA 0.219 4.745 4.550 -0.041 0.000 0.283 229 Y C 1.328 177.164 175.900 -0.107 0.000 1.181 229 Y CA -0.379 57.699 58.100 -0.037 0.000 1.256 229 Y CB -0.406 38.031 38.460 -0.038 0.000 1.112 229 Y HN 0.527 nan 8.280 nan 0.000 0.521 230 N N 1.437 120.083 118.700 -0.090 0.000 2.714 230 N HA -0.192 4.523 4.740 -0.042 0.000 0.252 230 N C -0.879 174.469 175.510 -0.270 0.000 1.014 230 N CA -0.257 52.638 53.050 -0.260 0.000 0.735 230 N CB -0.505 37.722 38.487 -0.433 0.000 0.924 230 N HN 0.123 nan 8.380 nan 0.000 0.540 231 I N 1.172 121.620 120.570 -0.204 0.000 2.494 231 I HA 0.067 4.212 4.170 -0.042 0.000 0.289 231 I C 1.872 177.821 176.117 -0.279 0.000 1.106 231 I CA 1.226 62.353 61.300 -0.287 0.000 1.369 231 I CB -0.370 37.406 38.000 -0.374 0.000 1.410 231 I HN 0.482 nan 8.210 nan 0.000 0.523 232 G N 5.149 113.534 108.800 -0.692 0.000 2.153 232 G HA2 -0.157 3.778 3.960 -0.042 0.000 0.252 232 G HA3 -0.157 3.778 3.960 -0.042 0.000 0.252 232 G C 0.968 175.702 174.900 -0.277 0.000 0.994 232 G CA 0.428 45.131 45.100 -0.662 0.000 0.698 232 G HN 1.569 nan 8.290 nan 0.000 0.521 233 G N -1.126 107.503 108.800 -0.285 0.000 2.159 233 G HA2 -0.230 3.704 3.960 -0.042 0.000 0.227 233 G HA3 -0.230 3.704 3.960 -0.042 0.000 0.227 233 G C 0.820 175.681 174.900 -0.065 0.000 0.986 233 G CA 0.845 45.921 45.100 -0.040 0.000 0.651 233 G HN 0.594 nan 8.290 nan 0.000 0.523 234 D N 0.752 121.047 120.400 -0.176 0.000 2.157 234 D HA -0.133 4.481 4.640 -0.042 0.000 0.191 234 D C 2.634 178.902 176.300 -0.053 0.000 1.004 234 D CA 2.142 55.981 54.000 -0.269 0.000 0.854 234 D CB -0.483 39.942 40.800 -0.625 0.000 0.936 234 D HN 0.828 nan 8.370 nan 0.000 0.446 235 A N 0.034 122.800 122.820 -0.090 0.000 1.968 235 A HA -0.135 4.160 4.320 -0.042 0.000 0.217 235 A C 1.953 179.642 177.584 0.176 0.000 1.169 235 A CA 0.736 52.783 52.037 0.017 0.000 0.638 235 A CB -0.787 18.154 19.000 -0.098 0.000 0.812 235 A HN 0.248 nan 8.150 nan 0.000 0.446 236 W N 0.441 121.807 121.300 0.110 0.000 2.402 236 W HA 0.025 4.660 4.660 -0.042 0.000 0.286 236 W C 2.249 178.831 176.519 0.106 0.000 1.221 236 W CA 0.880 58.290 57.345 0.108 0.000 1.257 236 W CB -1.239 28.291 29.460 0.117 0.000 1.120 236 W HN 0.323 nan 8.180 nan 0.000 0.551 237 S N -0.384 115.511 115.700 0.324 0.000 2.489 237 S HA -0.064 4.380 4.470 -0.042 0.000 0.228 237 S C 1.946 176.654 174.600 0.180 0.000 0.995 237 S CA 1.028 59.356 58.200 0.214 0.000 0.934 237 S CB 0.035 63.335 63.200 0.166 0.000 0.771 237 S HN 0.069 nan 8.310 nan 0.000 0.522 238 S N 1.354 117.209 115.700 0.257 0.000 2.371 238 S HA 0.052 4.496 4.470 -0.042 0.000 0.219 238 S C 1.891 176.659 174.600 0.281 0.000 1.040 238 S CA 0.318 58.741 58.200 0.371 0.000 0.958 238 S CB -0.172 63.218 63.200 0.317 0.000 0.860 238 S HN 0.478 nan 8.310 nan 0.000 0.487 239 R N 1.236 121.865 120.500 0.216 0.000 2.091 239 R HA -0.052 4.263 4.340 -0.042 0.000 0.238 239 R C 2.284 178.672 176.300 0.145 0.000 1.136 239 R CA 1.460 57.662 56.100 0.169 0.000 0.959 239 R CB -0.497 29.929 30.300 0.210 0.000 0.856 239 R HN 0.434 nan 8.270 nan 0.000 0.437 240 I N 0.819 121.484 120.570 0.157 0.000 2.208 240 I HA -0.297 3.848 4.170 -0.042 0.000 0.245 240 I C 1.875 178.062 176.117 0.117 0.000 1.097 240 I CA 1.326 62.704 61.300 0.130 0.000 1.363 240 I CB 0.038 38.127 38.000 0.147 0.000 1.051 240 I HN 0.292 nan 8.210 nan 0.000 0.413 241 L N 0.026 121.307 121.223 0.097 0.000 2.056 241 L HA -0.201 4.114 4.340 -0.042 0.000 0.207 241 L C 2.465 179.386 176.870 0.086 0.000 1.078 241 L CA 1.139 56.016 54.840 0.061 0.000 0.749 241 L CB -0.612 41.403 42.059 -0.074 0.000 0.901 241 L HN 0.295 nan 8.230 nan 0.000 0.433 242 L N -0.621 120.664 121.223 0.104 0.000 2.109 242 L HA -0.141 4.173 4.340 -0.042 0.000 0.207 242 L C 2.443 179.314 176.870 0.003 0.000 1.086 242 L CA 1.117 55.986 54.840 0.048 0.000 0.760 242 L CB -0.403 41.664 42.059 0.013 0.000 0.910 242 L HN 0.266 nan 8.230 nan 0.000 0.437 243 E N -0.037 120.181 120.200 0.029 0.000 2.216 243 E HA -0.155 4.170 4.350 -0.042 0.000 0.192 243 E C 1.932 178.533 176.600 0.003 0.000 0.988 243 E CA 0.524 56.930 56.400 0.009 0.000 0.834 243 E CB 0.122 29.844 29.700 0.036 0.000 0.772 243 E HN 0.518 nan 8.360 nan 0.000 0.479 244 E N 0.646 120.868 120.200 0.038 0.000 2.150 244 E HA -0.131 4.194 4.350 -0.042 0.000 0.193 244 E C 1.821 178.428 176.600 0.011 0.000 0.985 244 E CA 0.653 57.080 56.400 0.046 0.000 0.814 244 E CB -0.025 29.746 29.700 0.118 0.000 0.752 244 E HN 0.146 nan 8.360 nan 0.000 0.466 245 M N -0.696 118.902 119.600 -0.002 0.000 2.659 245 M HA 0.002 4.457 4.480 -0.042 0.000 0.243 245 M C 0.923 177.139 176.300 -0.141 0.000 1.111 245 M CA 1.107 56.380 55.300 -0.045 0.000 1.070 245 M CB 0.318 32.905 32.600 -0.022 0.000 1.525 245 M HN 0.270 nan 8.290 nan 0.000 0.517 246 G N 0.374 109.081 108.800 -0.155 0.000 2.232 246 G HA2 -0.215 3.720 3.960 -0.042 0.000 0.226 246 G HA3 -0.215 3.720 3.960 -0.042 0.000 0.226 246 G C 0.057 174.778 174.900 -0.298 0.000 0.996 246 G CA 0.004 44.948 45.100 -0.260 0.000 0.626 246 G HN 0.412 nan 8.290 nan 0.000 0.509 247 L N 0.528 121.603 121.223 -0.247 0.000 2.436 247 L HA 0.536 4.851 4.340 -0.042 0.000 0.265 247 L C 1.063 177.899 176.870 -0.057 0.000 1.168 247 L CA -0.572 54.150 54.840 -0.197 0.000 0.815 247 L CB 0.866 42.780 42.059 -0.241 0.000 1.109 247 L HN 0.232 nan 8.230 nan 0.000 0.462 248 R N 1.138 121.649 120.500 0.017 0.000 2.295 248 R HA 0.359 4.674 4.340 -0.042 0.000 0.324 248 R C -1.351 174.995 176.300 0.077 0.000 0.968 248 R CA -0.546 55.592 56.100 0.064 0.000 0.837 248 R CB 0.988 31.352 30.300 0.107 0.000 1.133 248 R HN 0.642 nan 8.270 nan 0.000 0.450 249 C N 5.366 124.711 119.300 0.075 0.000 2.227 249 C HA 0.156 4.591 4.460 -0.042 0.000 0.333 249 C C 1.801 176.855 174.990 0.107 0.000 1.145 249 C CA -0.746 58.321 59.018 0.083 0.000 1.643 249 C CB -0.008 27.780 27.740 0.080 0.000 2.185 249 C HN 0.778 nan 8.230 nan 0.000 0.497 250 V N 2.807 122.788 119.914 0.111 0.000 2.379 250 V HA 0.025 4.120 4.120 -0.042 0.000 0.245 250 V C 1.306 177.448 176.094 0.079 0.000 1.044 250 V CA 1.853 64.213 62.300 0.101 0.000 1.036 250 V CB -0.403 31.461 31.823 0.069 0.000 0.664 250 V HN 0.929 nan 8.190 nan 0.000 0.453 251 A N -0.761 122.126 122.820 0.111 0.000 2.454 251 A HA 0.739 5.034 4.320 -0.042 0.000 0.302 251 A C -0.866 176.844 177.584 0.211 0.000 1.079 251 A CA -0.541 51.597 52.037 0.169 0.000 0.731 251 A CB 1.620 20.798 19.000 0.297 0.000 1.299 251 A HN 0.286 nan 8.150 nan 0.000 0.413 252 Q N 0.784 120.704 119.800 0.201 0.000 2.320 252 Q HA 0.271 4.586 4.340 -0.042 0.000 0.268 252 Q C -1.936 174.155 176.000 0.152 0.000 1.023 252 Q CA -0.117 55.788 55.803 0.171 0.000 0.744 252 Q CB 1.825 30.633 28.738 0.117 0.000 1.246 252 Q HN 0.697 nan 8.270 nan 0.000 0.462 253 W N 2.140 123.348 121.300 -0.154 0.000 2.357 253 W HA 0.199 4.834 4.660 -0.041 0.000 0.317 253 W C 0.931 177.247 176.519 -0.338 0.000 1.101 253 W CA 0.243 57.460 57.345 -0.213 0.000 1.380 253 W CB 0.729 30.065 29.460 -0.207 0.000 1.266 253 W HN 0.854 nan 8.180 nan 0.000 0.419 254 S N 1.395 117.020 115.700 -0.126 0.000 1.402 254 S HA -0.202 4.243 4.470 -0.042 0.000 0.247 254 S C 1.051 175.635 174.600 -0.027 0.000 0.661 254 S CA 1.401 59.548 58.200 -0.088 0.000 1.198 254 S CB -1.644 61.637 63.200 0.134 0.000 1.282 254 S HN 0.818 nan 8.310 nan 0.000 0.501 255 G N 1.794 110.571 108.800 -0.038 0.000 2.255 255 G HA2 0.339 4.273 3.960 -0.042 0.000 0.267 255 G HA3 0.339 4.273 3.960 -0.042 0.000 0.267 255 G C 0.181 175.072 174.900 -0.015 0.000 1.177 255 G CA 1.112 46.197 45.100 -0.024 0.000 1.027 255 G HN 0.901 nan 8.290 nan 0.000 0.437 256 D N 0.377 120.819 120.400 0.070 0.000 2.911 256 D HA -0.131 4.484 4.640 -0.042 0.000 0.227 256 D C 0.970 177.359 176.300 0.148 0.000 1.164 256 D CA 1.611 55.730 54.000 0.198 0.000 0.782 256 D CB -1.102 39.892 40.800 0.323 0.000 1.094 256 D HN 0.803 nan 8.370 nan 0.000 0.425 257 G N -0.330 108.498 108.800 0.047 0.000 2.377 257 G HA2 0.537 4.471 3.960 -0.042 0.000 0.299 257 G HA3 0.537 4.471 3.960 -0.042 0.000 0.299 257 G C 0.109 174.993 174.900 -0.027 0.000 1.150 257 G CA 0.109 45.197 45.100 -0.019 0.000 0.847 257 G HN 0.512 nan 8.290 nan 0.000 0.501 258 S N 1.573 117.253 115.700 -0.032 0.000 2.690 258 S HA 0.365 4.809 4.470 -0.042 0.000 0.291 258 S C 1.405 175.954 174.600 -0.085 0.000 1.138 258 S CA -0.833 57.351 58.200 -0.027 0.000 1.013 258 S CB 1.727 64.932 63.200 0.008 0.000 1.053 258 S HN 0.557 nan 8.310 nan 0.000 0.539 259 I N 1.314 121.853 120.570 -0.051 0.000 2.315 259 I HA -0.181 3.963 4.170 -0.042 0.000 0.248 259 I C 2.293 178.368 176.117 -0.070 0.000 1.117 259 I CA 1.728 62.990 61.300 -0.064 0.000 1.404 259 I CB -0.339 37.661 38.000 -0.001 0.000 1.071 259 I HN 0.904 nan 8.210 nan 0.000 0.419 260 S N -0.324 115.351 115.700 -0.042 0.000 2.447 260 S HA -0.151 4.293 4.470 -0.042 0.000 0.233 260 S C 1.678 176.234 174.600 -0.073 0.000 1.006 260 S CA 0.895 59.071 58.200 -0.041 0.000 0.957 260 S CB -0.391 62.802 63.200 -0.012 0.000 0.773 260 S HN 0.566 nan 8.310 nan 0.000 0.507 261 E N 0.767 120.919 120.200 -0.080 0.000 2.107 261 E HA -0.013 4.312 4.350 -0.042 0.000 0.191 261 E C 1.825 178.372 176.600 -0.088 0.000 0.982 261 E CA 0.906 57.260 56.400 -0.077 0.000 0.809 261 E CB -0.140 29.531 29.700 -0.049 0.000 0.756 261 E HN 0.430 nan 8.360 nan 0.000 0.459 262 I N 1.537 121.977 120.570 -0.215 0.000 2.179 262 I HA -0.233 3.911 4.170 -0.042 0.000 0.242 262 I C 2.046 178.131 176.117 -0.053 0.000 1.088 262 I CA 1.519 62.631 61.300 -0.312 0.000 1.357 262 I CB -1.147 36.517 38.000 -0.560 0.000 1.051 262 I HN 0.135 nan 8.210 nan 0.000 0.409 263 E N 0.191 120.349 120.200 -0.070 0.000 2.204 263 E HA -0.195 4.129 4.350 -0.042 0.000 0.195 263 E C 1.929 178.480 176.600 -0.081 0.000 0.990 263 E CA 0.760 57.138 56.400 -0.037 0.000 0.821 263 E CB -0.006 29.676 29.700 -0.030 0.000 0.750 263 E HN 0.219 nan 8.360 nan 0.000 0.477 264 L N 0.107 121.248 121.223 -0.136 0.000 2.446 264 L HA -0.003 4.312 4.340 -0.042 0.000 0.219 264 L C 2.028 178.758 176.870 -0.234 0.000 1.116 264 L CA 1.296 55.965 54.840 -0.285 0.000 0.844 264 L CB -0.448 41.349 42.059 -0.437 0.000 0.970 264 L HN 0.029 nan 8.230 nan 0.000 0.457 265 T N 0.992 115.517 114.554 -0.049 0.000 2.803 265 T HA -0.095 4.230 4.350 -0.042 0.000 0.269 265 T C -0.698 173.929 174.700 -0.121 0.000 1.052 265 T CA 1.304 63.414 62.100 0.017 0.000 1.136 265 T CB -0.970 68.074 68.868 0.294 0.000 0.864 265 T HN 0.289 nan 8.240 nan 0.000 0.467 266 P HA -0.057 nan 4.420 nan 0.000 0.229 266 P C 0.880 177.971 177.300 -0.348 0.000 1.150 266 P CA 0.982 63.730 63.100 -0.586 0.000 0.765 266 P CB 0.009 31.034 31.700 -1.125 0.000 0.783 267 K N -0.201 120.081 120.400 -0.197 0.000 2.367 267 K HA 0.111 4.406 4.320 -0.042 0.000 0.194 267 K C 1.167 177.795 176.600 0.047 0.000 1.027 267 K CA 0.063 56.322 56.287 -0.046 0.000 1.075 267 K CB -0.108 32.359 32.500 -0.055 0.000 0.845 267 K HN 0.197 nan 8.250 nan 0.000 0.529 268 V N -0.688 119.231 119.914 0.008 0.000 3.083 268 V HA 0.252 4.347 4.120 -0.042 0.000 0.306 268 V C 1.092 177.226 176.094 0.068 0.000 1.077 268 V CA -0.561 61.780 62.300 0.069 0.000 1.073 268 V CB 1.222 33.078 31.823 0.054 0.000 1.081 268 V HN -0.114 nan 8.190 nan 0.000 0.474 269 K N 0.898 121.363 120.400 0.108 0.000 2.262 269 K HA 0.360 4.655 4.320 -0.042 0.000 0.200 269 K C -0.128 176.515 176.600 0.072 0.000 1.049 269 K CA 0.640 56.981 56.287 0.090 0.000 0.979 269 K CB 0.046 32.630 32.500 0.139 0.000 0.773 269 K HN 0.641 nan 8.250 nan 0.000 0.474 270 L N 0.502 121.794 121.223 0.116 0.000 2.482 270 L HA 0.311 4.626 4.340 -0.042 0.000 0.263 270 L C -1.828 175.092 176.870 0.084 0.000 0.957 270 L CA -0.427 54.469 54.840 0.094 0.000 0.836 270 L CB 2.096 44.229 42.059 0.123 0.000 1.324 270 L HN -0.063 nan 8.230 nan 0.000 0.406 271 N N 4.460 123.209 118.700 0.082 0.000 2.424 271 N HA 0.603 5.317 4.740 -0.042 0.000 0.271 271 N C -1.315 174.254 175.510 0.097 0.000 0.985 271 N CA -0.495 52.578 53.050 0.039 0.000 0.921 271 N CB 1.308 39.788 38.487 -0.012 0.000 1.149 271 N HN 0.470 nan 8.380 nan 0.000 0.492 272 L N 3.066 124.315 121.223 0.044 0.000 2.270 272 L HA 0.364 4.679 4.340 -0.042 0.000 0.286 272 L C -0.507 176.526 176.870 0.272 0.000 1.059 272 L CA -0.850 54.048 54.840 0.097 0.000 0.839 272 L CB 0.710 42.649 42.059 -0.199 0.000 1.221 272 L HN 0.239 nan 8.230 nan 0.000 0.431 273 V N 3.173 123.271 119.914 0.307 0.000 2.405 273 V HA 0.024 4.119 4.120 -0.042 0.000 0.264 273 V C 1.033 177.192 176.094 0.110 0.000 1.048 273 V CA -0.067 62.343 62.300 0.184 0.000 0.966 273 V CB 0.718 32.660 31.823 0.198 0.000 1.015 273 V HN 0.756 nan 8.190 nan 0.000 0.477 274 H N 3.356 122.318 119.070 -0.179 0.000 2.297 274 H HA 0.055 4.586 4.556 -0.043 0.000 0.317 274 H C 1.169 176.357 175.328 -0.233 0.000 1.062 274 H CA 0.898 56.639 56.048 -0.510 0.000 1.431 274 H CB 0.722 30.176 29.762 -0.513 0.000 1.452 274 H HN 0.622 nan 8.280 nan 0.000 0.565 275 C N 2.360 121.615 119.300 -0.075 0.000 2.416 275 C HA 0.045 4.479 4.460 -0.042 0.000 0.355 275 C C 1.566 176.512 174.990 -0.073 0.000 1.211 275 C CA -0.522 58.454 59.018 -0.069 0.000 1.699 275 C CB -1.875 25.941 27.740 0.127 0.000 2.310 275 C HN 0.617 nan 8.230 nan 0.000 0.539 276 Y N 4.647 124.812 120.300 -0.225 0.000 2.206 276 Y HA 0.017 4.542 4.550 -0.042 0.000 0.292 276 Y C 2.412 178.137 175.900 -0.292 0.000 1.123 276 Y CA 1.961 59.924 58.100 -0.229 0.000 1.142 276 Y CB -0.326 38.023 38.460 -0.184 0.000 1.006 276 Y HN 0.689 nan 8.280 nan 0.000 0.518 277 R N 0.920 121.253 120.500 -0.278 0.000 2.127 277 R HA -0.132 4.183 4.340 -0.042 0.000 0.238 277 R C 2.080 178.161 176.300 -0.366 0.000 1.134 277 R CA 2.030 57.915 56.100 -0.359 0.000 0.975 277 R CB -0.975 29.282 30.300 -0.073 0.000 0.865 277 R HN 0.492 nan 8.270 nan 0.000 0.447 278 S N -2.159 113.423 115.700 -0.198 0.000 2.503 278 S HA 0.144 4.589 4.470 -0.042 0.000 0.215 278 S C 1.397 175.933 174.600 -0.106 0.000 1.003 278 S CA 0.100 58.266 58.200 -0.058 0.000 0.910 278 S CB 0.375 63.618 63.200 0.071 0.000 0.790 278 S HN 0.189 nan 8.310 nan 0.000 0.514 279 M N 2.055 121.477 119.600 -0.297 0.000 2.289 279 M HA 0.269 4.724 4.480 -0.042 0.000 0.335 279 M C 1.035 176.997 176.300 -0.562 0.000 0.961 279 M CA 0.275 55.389 55.300 -0.310 0.000 1.018 279 M CB -0.261 32.207 32.600 -0.219 0.000 1.678 279 M HN 0.598 nan 8.290 nan 0.000 0.589 280 N N 0.398 118.565 118.700 -0.890 0.000 2.244 280 N HA -0.181 4.534 4.740 -0.042 0.000 0.183 280 N C 1.454 176.524 175.510 -0.734 0.000 1.016 280 N CA 1.522 53.961 53.050 -1.018 0.000 0.866 280 N CB -0.642 37.003 38.487 -1.402 0.000 0.980 280 N HN 0.328 nan 8.380 nan 0.000 0.430 281 Y N 0.014 120.102 120.300 -0.354 0.000 2.070 281 Y HA -0.145 4.379 4.550 -0.043 0.000 0.280 281 Y C 2.236 178.017 175.900 -0.199 0.000 1.148 281 Y CA 0.618 58.600 58.100 -0.196 0.000 1.125 281 Y CB -0.371 38.022 38.460 -0.112 0.000 0.975 281 Y HN 0.129 nan 8.280 nan 0.000 0.492 282 I N -0.491 120.042 120.570 -0.063 0.000 2.676 282 I HA -0.191 3.953 4.170 -0.042 0.000 0.259 282 I C 2.113 178.107 176.117 -0.204 0.000 1.194 282 I CA 1.075 62.332 61.300 -0.073 0.000 1.473 282 I CB -0.372 37.585 38.000 -0.071 0.000 1.096 282 I HN 0.028 nan 8.210 nan 0.000 0.443 283 S N 0.374 115.789 115.700 -0.474 0.000 2.387 283 S HA -0.092 4.352 4.470 -0.042 0.000 0.226 283 S C 2.055 176.257 174.600 -0.662 0.000 1.026 283 S CA 1.000 58.764 58.200 -0.726 0.000 0.972 283 S CB -0.203 62.234 63.200 -1.272 0.000 0.814 283 S HN 0.454 nan 8.310 nan 0.000 0.477 284 R N 0.414 120.612 120.500 -0.504 0.000 2.075 284 R HA -0.073 4.242 4.340 -0.042 0.000 0.232 284 R C 2.410 178.718 176.300 0.013 0.000 1.126 284 R CA 1.397 57.452 56.100 -0.075 0.000 0.963 284 R CB -0.569 29.737 30.300 0.010 0.000 0.858 284 R HN 0.537 nan 8.270 nan 0.000 0.435 285 H N 0.898 119.930 119.070 -0.063 0.000 2.353 285 H HA -0.060 4.471 4.556 -0.042 0.000 0.300 285 H C 1.829 177.154 175.328 -0.004 0.000 1.090 285 H CA 1.658 57.689 56.048 -0.029 0.000 1.327 285 H CB 0.075 29.821 29.762 -0.026 0.000 1.383 285 H HN 0.158 nan 8.280 nan 0.000 0.508 286 M N 0.288 119.819 119.600 -0.116 0.000 2.476 286 M HA -0.084 4.371 4.480 -0.042 0.000 0.262 286 M C 2.270 178.594 176.300 0.040 0.000 1.079 286 M CA 1.111 56.414 55.300 0.005 0.000 1.104 286 M CB 0.033 32.699 32.600 0.111 0.000 1.409 286 M HN 0.359 nan 8.290 nan 0.000 0.467 287 E N 0.341 120.568 120.200 0.045 0.000 2.158 287 E HA -0.144 4.181 4.350 -0.042 0.000 0.191 287 E C 1.685 178.293 176.600 0.014 0.000 0.982 287 E CA 0.674 57.139 56.400 0.108 0.000 0.823 287 E CB 0.386 30.245 29.700 0.265 0.000 0.766 287 E HN 0.365 nan 8.360 nan 0.000 0.468 288 E N 1.022 121.186 120.200 -0.060 0.000 2.006 288 E HA -0.193 4.131 4.350 -0.042 0.000 0.192 288 E C 1.984 178.469 176.600 -0.191 0.000 0.993 288 E CA 1.046 57.388 56.400 -0.097 0.000 0.808 288 E CB -0.318 29.328 29.700 -0.090 0.000 0.764 288 E HN 0.165 nan 8.360 nan 0.000 0.449 289 K N -0.274 119.882 120.400 -0.408 0.000 2.097 289 K HA -0.112 4.183 4.320 -0.042 0.000 0.205 289 K C 1.495 177.775 176.600 -0.533 0.000 1.050 289 K CA 1.175 57.116 56.287 -0.576 0.000 0.938 289 K CB 0.028 31.935 32.500 -0.988 0.000 0.718 289 K HN 0.136 nan 8.250 nan 0.000 0.442 290 Y N -1.609 118.622 120.300 -0.114 0.000 2.445 290 Y HA 0.265 4.790 4.550 -0.043 0.000 0.247 290 Y C 1.195 177.077 175.900 -0.030 0.000 1.129 290 Y CA -0.071 57.997 58.100 -0.054 0.000 1.251 290 Y CB 1.501 39.935 38.460 -0.043 0.000 1.176 290 Y HN 0.264 nan 8.280 nan 0.000 0.522 291 G N 1.397 110.251 108.800 0.090 0.000 2.184 291 G HA2 -0.314 3.621 3.960 -0.042 0.000 0.264 291 G HA3 -0.314 3.621 3.960 -0.042 0.000 0.264 291 G C 0.115 175.059 174.900 0.073 0.000 0.975 291 G CA 0.085 45.222 45.100 0.062 0.000 0.642 291 G HN 0.327 nan 8.290 nan 0.000 0.536 292 I N 3.551 124.186 120.570 0.108 0.000 2.494 292 I HA 0.189 4.334 4.170 -0.042 0.000 0.289 292 I C -1.108 175.084 176.117 0.125 0.000 1.106 292 I CA -1.700 59.656 61.300 0.093 0.000 1.369 292 I CB 0.519 38.570 38.000 0.085 0.000 1.410 292 I HN -0.002 nan 8.210 nan 0.000 0.523 293 P HA 0.016 nan 4.420 nan 0.000 0.269 293 P C -1.150 176.231 177.300 0.135 0.000 1.215 293 P CA -0.000 63.121 63.100 0.035 0.000 0.780 293 P CB 0.643 32.304 31.700 -0.066 0.000 0.898 294 W N 2.853 124.131 121.300 -0.036 0.000 3.033 294 W HA 0.656 5.292 4.660 -0.041 0.000 0.336 294 W C -1.491 175.021 176.519 -0.012 0.000 1.173 294 W CA -1.362 55.965 57.345 -0.030 0.000 1.185 294 W CB 1.004 30.442 29.460 -0.038 0.000 1.425 294 W HN 0.351 nan 8.180 nan 0.000 0.536 295 M N 0.679 120.403 119.600 0.207 0.000 2.531 295 M HA 0.584 5.039 4.480 -0.042 0.000 0.286 295 M C -1.424 175.033 176.300 0.263 0.000 1.232 295 M CA -0.726 54.630 55.300 0.093 0.000 0.877 295 M CB 3.235 35.837 32.600 0.004 0.000 1.726 295 M HN 0.422 nan 8.290 nan 0.000 0.463 296 E N 1.919 122.232 120.200 0.187 0.000 2.249 296 E HA 0.529 4.853 4.350 -0.042 0.000 0.280 296 E C -1.639 175.080 176.600 0.198 0.000 1.016 296 E CA -0.368 56.150 56.400 0.197 0.000 0.830 296 E CB 1.250 31.008 29.700 0.095 0.000 1.081 296 E HN 0.620 nan 8.360 nan 0.000 0.395 297 Y N 0.410 120.732 120.300 0.036 0.000 2.638 297 Y HA 0.657 5.181 4.550 -0.042 0.000 0.339 297 Y C -1.158 174.774 175.900 0.054 0.000 1.084 297 Y CA -1.421 56.674 58.100 -0.008 0.000 1.068 297 Y CB 1.566 39.951 38.460 -0.126 0.000 1.294 297 Y HN 0.308 nan 8.280 nan 0.000 0.480 298 N N 1.436 120.130 118.700 -0.010 0.000 2.533 298 N HA 0.280 4.995 4.740 -0.042 0.000 0.289 298 N C -1.965 173.687 175.510 0.237 0.000 1.103 298 N CA -0.779 52.197 53.050 -0.122 0.000 0.877 298 N CB 0.710 38.896 38.487 -0.502 0.000 1.419 298 N HN 0.861 nan 8.380 nan 0.000 0.517 299 F N 2.536 122.436 119.950 -0.083 0.000 2.925 299 F HA 0.362 4.864 4.527 -0.042 0.000 0.302 299 F C -0.231 175.286 175.800 -0.471 0.000 1.189 299 F CA -0.526 57.278 58.000 -0.327 0.000 1.346 299 F CB 0.323 39.071 39.000 -0.419 0.000 0.954 299 F HN 0.323 nan 8.300 nan 0.000 0.506 300 F N 1.076 120.972 119.950 -0.090 0.000 2.313 300 F HA 0.537 5.038 4.527 -0.043 0.000 0.369 300 F C 0.689 176.288 175.800 -0.335 0.000 1.109 300 F CA -0.362 57.522 58.000 -0.194 0.000 1.132 300 F CB 0.765 39.667 39.000 -0.163 0.000 1.291 300 F HN 0.176 nan 8.300 nan 0.000 0.496 301 G N 4.546 113.197 108.800 -0.247 0.000 2.730 301 G HA2 -0.177 3.757 3.960 -0.042 0.000 0.686 301 G HA3 -0.177 3.757 3.960 -0.042 0.000 0.686 301 G C -2.512 171.923 174.900 -0.775 0.000 1.343 301 G CA -1.203 43.575 45.100 -0.535 0.000 0.826 301 G HN 0.414 nan 8.290 nan 0.000 0.582 302 P HA -0.080 nan 4.420 nan 0.000 0.213 302 P C 2.174 179.019 177.300 -0.758 0.000 1.170 302 P CA 2.680 65.133 63.100 -1.078 0.000 0.898 302 P CB -0.134 30.518 31.700 -1.747 0.000 0.787 303 T N 0.247 114.414 114.554 -0.645 0.000 2.620 303 T HA -0.205 4.119 4.350 -0.042 0.000 0.267 303 T C 1.697 176.227 174.700 -0.284 0.000 1.044 303 T CA 1.725 63.593 62.100 -0.387 0.000 1.161 303 T CB -0.625 68.067 68.868 -0.294 0.000 0.862 303 T HN 0.122 nan 8.240 nan 0.000 0.438 304 K N 0.511 120.737 120.400 -0.289 0.000 2.103 304 K HA 0.060 4.355 4.320 -0.042 0.000 0.204 304 K C 2.534 179.033 176.600 -0.168 0.000 1.052 304 K CA 1.019 57.189 56.287 -0.195 0.000 0.945 304 K CB -0.766 31.628 32.500 -0.177 0.000 0.722 304 K HN 0.336 nan 8.250 nan 0.000 0.443 305 T N 1.937 116.272 114.554 -0.366 0.000 2.904 305 T HA 0.026 4.350 4.350 -0.042 0.000 0.267 305 T C 2.023 176.495 174.700 -0.381 0.000 1.059 305 T CA 0.692 62.454 62.100 -0.564 0.000 1.137 305 T CB -0.023 68.095 68.868 -1.250 0.000 0.879 305 T HN 0.097 nan 8.240 nan 0.000 0.467 306 I N 1.411 121.811 120.570 -0.283 0.000 2.233 306 I HA -0.147 3.998 4.170 -0.042 0.000 0.243 306 I C 2.784 178.883 176.117 -0.029 0.000 1.093 306 I CA 1.358 62.606 61.300 -0.086 0.000 1.380 306 I CB -0.291 37.671 38.000 -0.064 0.000 1.067 306 I HN 0.437 nan 8.210 nan 0.000 0.413 307 E N 0.402 120.574 120.200 -0.047 0.000 2.152 307 E HA -0.132 4.193 4.350 -0.042 0.000 0.192 307 E C 2.035 178.658 176.600 0.039 0.000 0.983 307 E CA 1.334 57.729 56.400 -0.009 0.000 0.818 307 E CB -0.204 29.477 29.700 -0.032 0.000 0.758 307 E HN 0.254 nan 8.360 nan 0.000 0.467 308 S N 1.171 116.924 115.700 0.088 0.000 2.355 308 S HA -0.036 4.409 4.470 -0.042 0.000 0.222 308 S C 1.944 176.656 174.600 0.187 0.000 1.031 308 S CA 0.930 59.246 58.200 0.193 0.000 0.993 308 S CB -0.259 63.196 63.200 0.426 0.000 0.859 308 S HN 0.224 nan 8.310 nan 0.000 0.453 309 L N 0.930 122.265 121.223 0.186 0.000 2.083 309 L HA -0.102 4.213 4.340 -0.042 0.000 0.209 309 L C 2.707 179.636 176.870 0.098 0.000 1.083 309 L CA 1.198 56.123 54.840 0.142 0.000 0.752 309 L CB -0.377 41.735 42.059 0.088 0.000 0.899 309 L HN 0.243 nan 8.230 nan 0.000 0.433 310 R N -0.401 120.147 120.500 0.079 0.000 2.090 310 R HA -0.076 4.239 4.340 -0.042 0.000 0.228 310 R C 2.391 178.730 176.300 0.065 0.000 1.110 310 R CA 1.221 57.360 56.100 0.065 0.000 0.973 310 R CB -0.339 29.989 30.300 0.048 0.000 0.869 310 R HN 0.321 nan 8.270 nan 0.000 0.440 311 A N 0.937 123.794 122.820 0.061 0.000 1.929 311 A HA -0.062 4.232 4.320 -0.042 0.000 0.216 311 A C 2.078 179.700 177.584 0.064 0.000 1.176 311 A CA 0.932 52.998 52.037 0.048 0.000 0.628 311 A CB -0.289 18.733 19.000 0.037 0.000 0.816 311 A HN 0.147 nan 8.150 nan 0.000 0.444 312 I N -0.296 120.327 120.570 0.087 0.000 2.252 312 I HA -0.219 3.925 4.170 -0.042 0.000 0.245 312 I C 2.914 179.193 176.117 0.269 0.000 1.102 312 I CA 0.956 62.337 61.300 0.135 0.000 1.385 312 I CB -0.245 37.794 38.000 0.065 0.000 1.064 312 I HN 0.335 nan 8.210 nan 0.000 0.414 313 A N 0.741 123.680 122.820 0.199 0.000 1.972 313 A HA -0.125 4.169 4.320 -0.042 0.000 0.219 313 A C 2.491 180.211 177.584 0.227 0.000 1.169 313 A CA 1.643 53.815 52.037 0.225 0.000 0.635 313 A CB -0.731 18.338 19.000 0.115 0.000 0.810 313 A HN 0.421 nan 8.150 nan 0.000 0.446 314 A N -0.543 122.355 122.820 0.130 0.000 2.070 314 A HA -0.093 4.201 4.320 -0.042 0.000 0.220 314 A C 1.889 179.488 177.584 0.026 0.000 1.159 314 A CA 1.494 53.573 52.037 0.071 0.000 0.656 314 A CB -0.245 18.775 19.000 0.033 0.000 0.800 314 A HN 0.320 nan 8.150 nan 0.000 0.453 315 K N -1.141 119.255 120.400 -0.006 0.000 2.432 315 K HA 0.133 4.427 4.320 -0.042 0.000 0.196 315 K C -0.069 176.260 176.600 -0.451 0.000 1.038 315 K CA 0.419 56.559 56.287 -0.246 0.000 0.986 315 K CB -0.252 32.024 32.500 -0.373 0.000 0.782 315 K HN 0.541 nan 8.250 nan 0.000 0.485 316 F N 0.599 120.582 119.950 0.056 0.000 2.809 316 F HA 0.125 4.627 4.527 -0.043 0.000 0.347 316 F C 1.024 176.879 175.800 0.092 0.000 1.306 316 F CA -1.163 56.898 58.000 0.101 0.000 1.084 316 F CB 0.026 39.137 39.000 0.184 0.000 1.761 316 F HN -0.105 nan 8.300 nan 0.000 0.485 317 D N -0.872 119.751 120.400 0.371 0.000 2.511 317 D HA 0.177 4.792 4.640 -0.042 0.000 0.276 317 D C 0.404 176.796 176.300 0.154 0.000 1.220 317 D CA -0.359 53.769 54.000 0.213 0.000 1.077 317 D CB 0.123 41.054 40.800 0.218 0.000 1.126 317 D HN 0.504 nan 8.370 nan 0.000 0.583 318 E N -0.840 119.421 120.200 0.102 0.000 2.204 318 E HA -0.144 4.181 4.350 -0.042 0.000 0.194 318 E C 1.857 178.484 176.600 0.046 0.000 0.989 318 E CA 1.179 57.619 56.400 0.066 0.000 0.824 318 E CB -0.113 29.616 29.700 0.048 0.000 0.756 318 E HN 0.527 nan 8.360 nan 0.000 0.477 319 S N 0.553 116.278 115.700 0.042 0.000 2.453 319 S HA -0.067 4.378 4.470 -0.042 0.000 0.231 319 S C 1.869 176.428 174.600 -0.069 0.000 1.005 319 S CA 0.454 58.646 58.200 -0.013 0.000 0.949 319 S CB -0.030 63.157 63.200 -0.023 0.000 0.774 319 S HN 0.083 nan 8.310 nan 0.000 0.510 320 I N 1.714 122.252 120.570 -0.054 0.000 2.703 320 I HA 0.063 4.208 4.170 -0.042 0.000 0.259 320 I C 2.577 178.686 176.117 -0.012 0.000 1.151 320 I CA 0.756 61.999 61.300 -0.096 0.000 1.470 320 I CB -1.496 36.449 38.000 -0.092 0.000 1.112 320 I HN 0.400 nan 8.210 nan 0.000 0.437 321 Q N 0.639 120.461 119.800 0.037 0.000 2.230 321 Q HA -0.138 4.177 4.340 -0.042 0.000 0.202 321 Q C 2.087 178.103 176.000 0.026 0.000 0.963 321 Q CA 1.156 56.985 55.803 0.044 0.000 0.866 321 Q CB 0.080 28.851 28.738 0.055 0.000 0.931 321 Q HN 0.440 nan 8.270 nan 0.000 0.452 322 K N 0.636 121.042 120.400 0.011 0.000 2.031 322 K HA -0.067 4.228 4.320 -0.042 0.000 0.205 322 K C 1.916 178.515 176.600 -0.002 0.000 1.049 322 K CA 0.853 57.143 56.287 0.004 0.000 0.939 322 K CB 0.095 32.593 32.500 -0.003 0.000 0.717 322 K HN 0.002 nan 8.250 nan 0.000 0.438 323 K N 0.462 120.850 120.400 -0.021 0.000 2.148 323 K HA -0.142 4.152 4.320 -0.042 0.000 0.204 323 K C 2.310 178.913 176.600 0.005 0.000 1.050 323 K CA 1.009 57.282 56.287 -0.024 0.000 0.942 323 K CB -0.237 32.223 32.500 -0.067 0.000 0.724 323 K HN 0.219 nan 8.250 nan 0.000 0.446 324 C N 1.731 121.039 119.300 0.013 0.000 2.436 324 C HA -0.106 4.329 4.460 -0.042 0.000 0.277 324 C C 2.360 177.387 174.990 0.062 0.000 1.241 324 C CA 1.087 60.132 59.018 0.045 0.000 1.721 324 C CB -0.533 27.237 27.740 0.049 0.000 2.043 324 C HN 0.414 nan 8.230 nan 0.000 0.472 325 E N 0.614 120.841 120.200 0.046 0.000 2.204 325 E HA -0.137 4.188 4.350 -0.042 0.000 0.194 325 E C 2.042 178.665 176.600 0.038 0.000 0.989 325 E CA 1.126 57.554 56.400 0.047 0.000 0.824 325 E CB -0.470 29.250 29.700 0.034 0.000 0.756 325 E HN 0.754 nan 8.360 nan 0.000 0.477 326 E N 0.136 120.352 120.200 0.027 0.000 2.072 326 E HA -0.080 4.245 4.350 -0.042 0.000 0.190 326 E C 2.196 178.813 176.600 0.029 0.000 0.982 326 E CA 0.761 57.169 56.400 0.014 0.000 0.803 326 E CB 0.105 29.806 29.700 0.001 0.000 0.755 326 E HN 0.009 nan 8.360 nan 0.000 0.453 327 V N 1.654 121.611 119.914 0.073 0.000 2.343 327 V HA -0.258 3.836 4.120 -0.042 0.000 0.247 327 V C 2.254 178.455 176.094 0.178 0.000 1.051 327 V CA 1.485 63.880 62.300 0.159 0.000 1.036 327 V CB -0.352 31.580 31.823 0.181 0.000 0.654 327 V HN 0.278 nan 8.190 nan 0.000 0.451 328 I N 0.268 120.920 120.570 0.137 0.000 2.208 328 I HA -0.270 3.875 4.170 -0.042 0.000 0.245 328 I C 2.612 178.762 176.117 0.054 0.000 1.097 328 I CA 1.537 62.917 61.300 0.132 0.000 1.363 328 I CB -0.501 37.590 38.000 0.152 0.000 1.051 328 I HN 0.316 nan 8.210 nan 0.000 0.413 329 A N 0.593 123.426 122.820 0.022 0.000 1.898 329 A HA -0.249 4.045 4.320 -0.042 0.000 0.216 329 A C 2.379 179.902 177.584 -0.101 0.000 1.181 329 A CA 1.814 53.831 52.037 -0.032 0.000 0.620 329 A CB -0.475 18.507 19.000 -0.030 0.000 0.819 329 A HN 0.368 nan 8.150 nan 0.000 0.442 330 K N -1.396 118.929 120.400 -0.124 0.000 2.002 330 K HA -0.178 4.116 4.320 -0.042 0.000 0.209 330 K C 1.589 177.952 176.600 -0.394 0.000 1.048 330 K CA 1.874 58.001 56.287 -0.266 0.000 0.930 330 K CB -0.368 31.936 32.500 -0.326 0.000 0.714 330 K HN 0.519 nan 8.250 nan 0.000 0.438 331 Y N 0.947 121.045 120.300 -0.336 0.000 2.583 331 Y HA 0.014 4.539 4.550 -0.042 0.000 0.293 331 Y C 2.182 177.831 175.900 -0.419 0.000 1.157 331 Y CA 0.645 58.456 58.100 -0.483 0.000 1.315 331 Y CB 0.105 37.859 38.460 -1.178 0.000 1.021 331 Y HN 0.122 nan 8.280 nan 0.000 0.536 332 K N 1.179 121.421 120.400 -0.263 0.000 2.026 332 K HA -0.136 4.158 4.320 -0.042 0.000 0.208 332 K C -0.825 175.349 176.600 -0.710 0.000 1.048 332 K CA 1.309 57.273 56.287 -0.538 0.000 0.929 332 K CB -1.030 31.322 32.500 -0.248 0.000 0.713 332 K HN 0.162 nan 8.250 nan 0.000 0.439 333 P HA -0.184 nan 4.420 nan 0.000 0.216 333 P C 0.620 177.770 177.300 -0.250 0.000 1.150 333 P CA 1.578 64.491 63.100 -0.312 0.000 0.843 333 P CB -0.026 31.548 31.700 -0.211 0.000 0.787 334 E N -0.319 119.771 120.200 -0.184 0.000 2.028 334 E HA -0.134 4.191 4.350 -0.042 0.000 0.191 334 E C 2.314 178.989 176.600 0.126 0.000 0.988 334 E CA 1.184 57.577 56.400 -0.012 0.000 0.799 334 E CB -0.601 29.135 29.700 0.059 0.000 0.755 334 E HN 0.512 nan 8.360 nan 0.000 0.447 335 W N 1.302 122.687 121.300 0.143 0.000 2.467 335 W HA 0.010 4.644 4.660 -0.042 0.000 0.275 335 W C 1.030 177.682 176.519 0.222 0.000 1.239 335 W CA 0.449 57.956 57.345 0.270 0.000 1.266 335 W CB -0.377 29.239 29.460 0.260 0.000 1.112 335 W HN -0.001 nan 8.180 nan 0.000 0.576 336 E N 1.175 121.155 120.200 -0.366 0.000 2.204 336 E HA -0.100 4.224 4.350 -0.042 0.000 0.194 336 E C 2.564 179.143 176.600 -0.036 0.000 0.989 336 E CA 1.222 57.435 56.400 -0.310 0.000 0.824 336 E CB -0.112 29.231 29.700 -0.594 0.000 0.756 336 E HN 0.326 nan 8.360 nan 0.000 0.477 337 A N 0.799 123.612 122.820 -0.012 0.000 1.929 337 A HA -0.080 4.215 4.320 -0.042 0.000 0.216 337 A C 2.448 180.088 177.584 0.094 0.000 1.176 337 A CA 0.661 52.708 52.037 0.017 0.000 0.628 337 A CB -0.388 18.614 19.000 0.003 0.000 0.816 337 A HN 0.085 nan 8.150 nan 0.000 0.444 338 V N 0.538 120.587 119.914 0.224 0.000 2.295 338 V HA -0.260 3.835 4.120 -0.042 0.000 0.246 338 V C 2.758 179.054 176.094 0.338 0.000 1.049 338 V CA 2.183 64.675 62.300 0.321 0.000 1.024 338 V CB -0.974 31.082 31.823 0.388 0.000 0.648 338 V HN 0.574 nan 8.190 nan 0.000 0.447 339 V N -0.865 119.300 119.914 0.418 0.000 2.515 339 V HA -0.075 4.020 4.120 -0.042 0.000 0.250 339 V C 2.477 178.684 176.094 0.190 0.000 1.058 339 V CA 1.694 64.214 62.300 0.367 0.000 1.064 339 V CB -1.422 30.671 31.823 0.449 0.000 0.675 339 V HN 0.388 nan 8.190 nan 0.000 0.461 340 A N 0.311 123.200 122.820 0.114 0.000 2.019 340 A HA -0.162 4.132 4.320 -0.042 0.000 0.219 340 A C 2.395 179.951 177.584 -0.046 0.000 1.164 340 A CA 2.160 54.214 52.037 0.027 0.000 0.644 340 A CB -0.459 18.537 19.000 -0.006 0.000 0.805 340 A HN 0.640 nan 8.150 nan 0.000 0.449 341 K N -2.092 118.233 120.400 -0.125 0.000 2.099 341 K HA 0.020 4.315 4.320 -0.042 0.000 0.203 341 K C 1.553 177.901 176.600 -0.421 0.000 1.047 341 K CA 1.069 57.135 56.287 -0.370 0.000 0.963 341 K CB -0.131 31.972 32.500 -0.663 0.000 0.759 341 K HN 0.542 nan 8.250 nan 0.000 0.451 342 Y N -0.283 120.015 120.300 -0.004 0.000 2.503 342 Y HA 0.157 4.682 4.550 -0.042 0.000 0.277 342 Y C 2.306 178.200 175.900 -0.009 0.000 1.102 342 Y CA 0.132 58.212 58.100 -0.034 0.000 1.261 342 Y CB 0.234 38.632 38.460 -0.104 0.000 1.096 342 Y HN -0.023 nan 8.280 nan 0.000 0.546 343 R N 0.858 121.455 120.500 0.161 0.000 2.081 343 R HA -0.112 4.203 4.340 -0.042 0.000 0.235 343 R C -0.976 175.374 176.300 0.084 0.000 1.131 343 R CA 1.471 57.650 56.100 0.132 0.000 0.960 343 R CB -1.148 29.244 30.300 0.154 0.000 0.856 343 R HN 0.180 nan 8.270 nan 0.000 0.436 344 P HA -0.156 nan 4.420 nan 0.000 0.217 344 P C 0.426 177.746 177.300 0.034 0.000 1.148 344 P CA 1.543 64.662 63.100 0.032 0.000 0.828 344 P CB -0.037 31.668 31.700 0.008 0.000 0.783 345 R N -1.375 119.151 120.500 0.044 0.000 2.240 345 R HA 0.161 4.476 4.340 -0.042 0.000 0.203 345 R C 1.525 177.857 176.300 0.054 0.000 1.011 345 R CA 0.725 56.856 56.100 0.052 0.000 1.007 345 R CB -0.208 30.139 30.300 0.078 0.000 0.911 345 R HN 0.275 nan 8.270 nan 0.000 0.468 346 L N -0.264 120.993 121.223 0.058 0.000 2.966 346 L HA 0.198 4.512 4.340 -0.042 0.000 0.262 346 L C 0.134 177.032 176.870 0.048 0.000 1.165 346 L CA -0.333 54.533 54.840 0.044 0.000 0.978 346 L CB 0.512 42.592 42.059 0.035 0.000 1.337 346 L HN -0.041 nan 8.230 nan 0.000 0.563 347 E N 1.145 121.376 120.200 0.051 0.000 2.529 347 E HA 0.184 4.509 4.350 -0.042 0.000 0.259 347 E C 1.342 177.962 176.600 0.033 0.000 0.966 347 E CA 1.257 57.686 56.400 0.048 0.000 0.937 347 E CB 0.410 30.136 29.700 0.044 0.000 0.923 347 E HN 0.308 nan 8.360 nan 0.000 0.468 348 G N 3.735 112.554 108.800 0.031 0.000 2.189 348 G HA2 -0.294 3.640 3.960 -0.042 0.000 0.267 348 G HA3 -0.294 3.640 3.960 -0.042 0.000 0.267 348 G C -0.078 174.825 174.900 0.005 0.000 0.975 348 G CA 0.486 45.596 45.100 0.017 0.000 0.644 348 G HN 0.436 nan 8.290 nan 0.000 0.537 349 K N 0.538 120.942 120.400 0.008 0.000 2.350 349 K HA 0.417 4.712 4.320 -0.042 0.000 0.279 349 K C 0.735 177.318 176.600 -0.028 0.000 1.027 349 K CA -0.194 56.085 56.287 -0.012 0.000 0.969 349 K CB 0.729 33.223 32.500 -0.009 0.000 0.954 349 K HN 0.395 nan 8.250 nan 0.000 0.474 350 R N 0.862 121.328 120.500 -0.056 0.000 2.265 350 R HA 0.369 4.684 4.340 -0.042 0.000 0.319 350 R C -0.448 175.777 176.300 -0.125 0.000 1.006 350 R CA -0.579 55.473 56.100 -0.080 0.000 0.880 350 R CB 1.124 31.383 30.300 -0.070 0.000 1.077 350 R HN 0.195 nan 8.270 nan 0.000 0.454 351 V N 4.342 124.152 119.914 -0.174 0.000 2.459 351 V HA 0.419 4.514 4.120 -0.042 0.000 0.295 351 V C -0.044 175.919 176.094 -0.219 0.000 1.029 351 V CA -0.657 61.486 62.300 -0.262 0.000 0.874 351 V CB 1.716 33.233 31.823 -0.511 0.000 0.985 351 V HN 0.710 nan 8.190 nan 0.000 0.438 352 M N 5.288 124.783 119.600 -0.175 0.000 2.227 352 M HA 0.598 5.052 4.480 -0.042 0.000 0.335 352 M C -1.183 175.122 176.300 0.007 0.000 1.053 352 M CA -0.324 54.950 55.300 -0.043 0.000 0.973 352 M CB 1.645 34.243 32.600 -0.004 0.000 1.623 352 M HN 0.488 nan 8.290 nan 0.000 0.434 353 L N 2.902 124.170 121.223 0.075 0.000 2.319 353 L HA 0.625 4.940 4.340 -0.042 0.000 0.267 353 L C -1.495 175.530 176.870 0.260 0.000 1.011 353 L CA -0.998 53.886 54.840 0.074 0.000 0.818 353 L CB 2.038 44.022 42.059 -0.125 0.000 1.316 353 L HN 0.587 nan 8.230 nan 0.000 0.432 354 Y N 2.022 122.337 120.300 0.025 0.000 2.252 354 Y HA 0.488 5.012 4.550 -0.043 0.000 0.321 354 Y C -1.391 174.486 175.900 -0.038 0.000 1.208 354 Y CA -0.710 57.356 58.100 -0.056 0.000 1.258 354 Y CB 0.541 38.864 38.460 -0.229 0.000 1.235 354 Y HN 0.384 nan 8.280 nan 0.000 0.408 355 I N 2.088 122.312 120.570 -0.577 0.000 4.162 355 I HA 0.751 4.896 4.170 -0.042 0.000 0.236 355 I C 1.302 176.989 176.117 -0.716 0.000 1.052 355 I CA -0.121 60.855 61.300 -0.539 0.000 1.457 355 I CB 0.461 38.151 38.000 -0.516 0.000 1.329 355 I HN 0.496 nan 8.210 nan 0.000 0.422 356 G N -0.811 107.595 108.800 -0.657 0.000 2.760 356 G HA2 0.389 4.323 3.960 -0.042 0.000 0.214 356 G HA3 0.389 4.323 3.960 -0.042 0.000 0.214 356 G C 0.923 175.092 174.900 -1.217 0.000 1.212 356 G CA 0.668 45.166 45.100 -1.002 0.000 0.858 356 G HN 0.786 nan 8.290 nan 0.000 0.611 357 G N -1.034 107.366 108.800 -0.667 0.000 4.000 357 G HA2 0.386 4.320 3.960 -0.042 0.000 0.260 357 G HA3 0.386 4.320 3.960 -0.042 0.000 0.260 357 G C 0.541 175.430 174.900 -0.018 0.000 1.047 357 G CA 0.674 45.603 45.100 -0.285 0.000 0.860 357 G HN 0.413 nan 8.290 nan 0.000 0.464 358 L N -1.163 120.031 121.223 -0.049 0.000 2.437 358 L HA 0.548 4.863 4.340 -0.042 0.000 0.188 358 L C 2.215 178.964 176.870 -0.202 0.000 1.123 358 L CA 0.526 55.288 54.840 -0.130 0.000 0.981 358 L CB -0.237 41.694 42.059 -0.213 0.000 1.935 358 L HN -0.079 nan 8.230 nan 0.000 0.494 359 R N 0.764 121.133 120.500 -0.217 0.000 2.133 359 R HA -0.129 4.185 4.340 -0.042 0.000 0.247 359 R C -0.957 175.131 176.300 -0.353 0.000 1.151 359 R CA 2.430 58.379 56.100 -0.253 0.000 0.971 359 R CB -1.533 28.634 30.300 -0.222 0.000 0.866 359 R HN 0.335 nan 8.270 nan 0.000 0.447 360 P HA -0.236 nan 4.420 nan 0.000 0.218 360 P C 0.722 177.715 177.300 -0.512 0.000 1.146 360 P CA 1.392 64.050 63.100 -0.736 0.000 0.820 360 P CB 0.024 30.810 31.700 -1.524 0.000 0.778 361 R N -1.950 118.347 120.500 -0.338 0.000 2.121 361 R HA 0.018 4.333 4.340 -0.042 0.000 0.206 361 R C 2.149 178.428 176.300 -0.035 0.000 1.094 361 R CA 0.545 56.574 56.100 -0.118 0.000 1.055 361 R CB -0.509 29.809 30.300 0.029 0.000 0.964 361 R HN 0.252 nan 8.270 nan 0.000 0.473 362 H N 0.268 119.209 119.070 -0.216 0.000 2.423 362 H HA -0.065 4.466 4.556 -0.042 0.000 0.297 362 H C 1.896 177.039 175.328 -0.308 0.000 1.075 362 H CA 1.616 57.543 56.048 -0.203 0.000 1.342 362 H CB 0.539 30.210 29.762 -0.151 0.000 1.395 362 H HN 0.164 nan 8.280 nan 0.000 0.530 363 V N -1.413 118.269 119.914 -0.387 0.000 3.306 363 V HA -0.065 4.030 4.120 -0.042 0.000 0.264 363 V C 2.092 178.165 176.094 -0.035 0.000 1.149 363 V CA 0.607 62.635 62.300 -0.454 0.000 1.143 363 V CB -0.663 30.923 31.823 -0.396 0.000 0.767 363 V HN 0.272 nan 8.190 nan 0.000 0.476 364 I N 2.316 122.883 120.570 -0.005 0.000 2.194 364 I HA -0.178 3.967 4.170 -0.042 0.000 0.246 364 I C 2.806 178.962 176.117 0.065 0.000 1.093 364 I CA 1.991 63.326 61.300 0.059 0.000 1.355 364 I CB -1.076 36.899 38.000 -0.041 0.000 1.046 364 I HN 0.453 nan 8.210 nan 0.000 0.413 365 G N 0.594 109.374 108.800 -0.033 0.000 2.476 365 G HA2 -0.299 3.635 3.960 -0.042 0.000 0.218 365 G HA3 -0.299 3.635 3.960 -0.042 0.000 0.218 365 G C 1.856 176.727 174.900 -0.050 0.000 1.164 365 G CA 0.990 46.052 45.100 -0.063 0.000 0.768 365 G HN 0.520 nan 8.290 nan 0.000 0.560 366 A N -0.154 122.610 122.820 -0.092 0.000 1.933 366 A HA 0.024 4.319 4.320 -0.042 0.000 0.218 366 A C 2.230 179.902 177.584 0.147 0.000 1.175 366 A CA 1.550 53.531 52.037 -0.094 0.000 0.628 366 A CB -0.613 18.070 19.000 -0.529 0.000 0.814 366 A HN 0.452 nan 8.150 nan 0.000 0.444 367 Y N 0.139 120.549 120.300 0.183 0.000 2.224 367 Y HA -0.166 4.359 4.550 -0.043 0.000 0.289 367 Y C 2.485 178.467 175.900 0.138 0.000 1.146 367 Y CA 1.758 59.997 58.100 0.231 0.000 1.182 367 Y CB -0.135 38.402 38.460 0.129 0.000 0.983 367 Y HN 0.414 nan 8.280 nan 0.000 0.524 368 E N -0.281 120.052 120.200 0.220 0.000 2.204 368 E HA -0.170 4.154 4.350 -0.042 0.000 0.194 368 E C 1.122 177.786 176.600 0.107 0.000 0.989 368 E CA 1.001 57.475 56.400 0.124 0.000 0.824 368 E CB -0.082 29.652 29.700 0.057 0.000 0.756 368 E HN 0.492 nan 8.360 nan 0.000 0.477 369 D N 0.222 120.689 120.400 0.111 0.000 2.348 369 D HA -0.041 4.573 4.640 -0.042 0.000 0.216 369 D C 1.106 177.563 176.300 0.261 0.000 0.970 369 D CA 0.705 54.771 54.000 0.109 0.000 0.889 369 D CB 0.289 41.055 40.800 -0.056 0.000 0.912 369 D HN 0.198 nan 8.370 nan 0.000 0.524 370 L N -0.669 120.714 121.223 0.267 0.000 2.965 370 L HA 0.284 4.598 4.340 -0.042 0.000 0.254 370 L C 1.072 178.036 176.870 0.157 0.000 1.220 370 L CA -0.238 54.738 54.840 0.226 0.000 1.023 370 L CB 0.432 42.598 42.059 0.179 0.000 1.355 370 L HN -0.050 nan 8.230 nan 0.000 0.545 371 G N 0.832 109.716 108.800 0.141 0.000 2.249 371 G HA2 -0.281 3.654 3.960 -0.042 0.000 0.273 371 G HA3 -0.281 3.654 3.960 -0.042 0.000 0.273 371 G C 0.221 175.178 174.900 0.095 0.000 1.036 371 G CA 0.282 45.444 45.100 0.102 0.000 0.824 371 G HN 0.277 nan 8.290 nan 0.000 0.504 372 M N -0.249 119.429 119.600 0.130 0.000 2.423 372 M HA 0.450 4.905 4.480 -0.042 0.000 0.335 372 M C 0.243 176.587 176.300 0.072 0.000 1.177 372 M CA -0.496 54.875 55.300 0.117 0.000 1.038 372 M CB 1.794 34.529 32.600 0.224 0.000 1.641 372 M HN 0.249 nan 8.290 nan 0.000 0.455 373 E N 1.852 122.059 120.200 0.012 0.000 2.166 373 E HA 0.410 4.735 4.350 -0.042 0.000 0.275 373 E C -1.493 175.058 176.600 -0.081 0.000 0.941 373 E CA -0.568 55.819 56.400 -0.022 0.000 0.784 373 E CB 1.755 31.441 29.700 -0.023 0.000 1.115 373 E HN 0.458 nan 8.360 nan 0.000 0.399 374 V N 6.263 126.113 119.914 -0.107 0.000 2.339 374 V HA 0.025 4.119 4.120 -0.042 0.000 0.261 374 V C 1.216 177.239 176.094 -0.119 0.000 1.058 374 V CA -0.223 61.972 62.300 -0.175 0.000 0.897 374 V CB 0.679 32.378 31.823 -0.207 0.000 1.052 374 V HN 0.681 nan 8.190 nan 0.000 0.480 375 V N 2.000 121.853 119.914 -0.102 0.000 3.541 375 V HA 0.528 4.623 4.120 -0.042 0.000 0.267 375 V C 0.823 176.888 176.094 -0.048 0.000 1.213 375 V CA 0.945 63.205 62.300 -0.067 0.000 1.149 375 V CB -0.239 31.551 31.823 -0.056 0.000 0.822 375 V HN 0.799 nan 8.190 nan 0.000 0.462 376 G N -1.441 107.333 108.800 -0.044 0.000 2.768 376 G HA2 0.540 4.474 3.960 -0.042 0.000 0.297 376 G HA3 0.540 4.474 3.960 -0.042 0.000 0.297 376 G C -1.227 173.617 174.900 -0.093 0.000 1.430 376 G CA 0.220 45.323 45.100 0.005 0.000 1.030 376 G HN 0.249 nan 8.290 nan 0.000 0.553 377 T N -0.843 113.478 114.554 -0.389 0.000 2.821 377 T HA 0.894 5.219 4.350 -0.042 0.000 0.306 377 T C -0.356 173.803 174.700 -0.901 0.000 1.313 377 T CA 0.358 62.168 62.100 -0.484 0.000 1.012 377 T CB 1.872 70.517 68.868 -0.372 0.000 1.298 377 T HN 1.961 nan 8.240 nan 0.000 0.502 378 G N 1.163 109.577 108.800 -0.643 0.000 2.519 378 G HA2 0.553 4.488 3.960 -0.042 0.000 0.292 378 G HA3 0.553 4.488 3.960 -0.042 0.000 0.292 378 G C -2.473 172.220 174.900 -0.346 0.000 1.507 378 G CA -0.615 44.256 45.100 -0.382 0.000 0.806 378 G HN 0.574 nan 8.290 nan 0.000 0.523 379 Y N 0.133 120.321 120.300 -0.187 0.000 2.487 379 Y HA 0.488 5.012 4.550 -0.043 0.000 0.337 379 Y C 1.498 177.203 175.900 -0.325 0.000 1.076 379 Y CA -0.757 57.084 58.100 -0.432 0.000 1.115 379 Y CB 2.197 40.378 38.460 -0.465 0.000 1.235 379 Y HN 0.673 nan 8.280 nan 0.000 0.468 380 E N 1.357 121.309 120.200 -0.413 0.000 2.014 380 E HA -0.098 4.227 4.350 -0.042 0.000 0.190 380 E C 0.596 177.232 176.600 0.059 0.000 0.980 380 E CA 1.409 57.745 56.400 -0.107 0.000 0.807 380 E CB -0.048 29.634 29.700 -0.030 0.000 0.770 380 E HN 0.716 nan 8.360 nan 0.000 0.451 381 F N -0.947 119.048 119.950 0.074 0.000 2.683 381 F HA 0.576 5.079 4.527 -0.040 0.000 0.306 381 F C 0.287 176.137 175.800 0.083 0.000 1.102 381 F CA -0.980 57.064 58.000 0.073 0.000 1.244 381 F CB -0.096 38.942 39.000 0.064 0.000 1.029 381 F HN -0.197 nan 8.300 nan 0.000 0.545 382 A N 0.744 123.528 122.820 -0.060 0.000 2.386 382 A HA 0.491 4.786 4.320 -0.042 0.000 0.248 382 A C -0.376 177.277 177.584 0.115 0.000 1.082 382 A CA -0.177 51.808 52.037 -0.088 0.000 0.789 382 A CB 0.034 18.547 19.000 -0.811 0.000 1.025 382 A HN 0.489 nan 8.150 nan 0.000 0.490 383 H N -0.182 118.854 119.070 -0.056 0.000 2.497 383 H HA 0.249 4.779 4.556 -0.043 0.000 0.348 383 H C 1.161 176.550 175.328 0.101 0.000 1.335 383 H CA -0.263 55.809 56.048 0.040 0.000 1.395 383 H CB 0.364 30.154 29.762 0.047 0.000 1.658 383 H HN 0.801 nan 8.280 nan 0.000 0.613 384 N N 0.171 119.015 118.700 0.240 0.000 2.244 384 N HA -0.146 4.569 4.740 -0.042 0.000 0.183 384 N C 0.692 176.290 175.510 0.146 0.000 1.016 384 N CA 1.215 54.380 53.050 0.191 0.000 0.866 384 N CB 0.083 38.629 38.487 0.098 0.000 0.980 384 N HN 0.574 nan 8.380 nan 0.000 0.430 385 D N -0.248 120.228 120.400 0.126 0.000 2.310 385 D HA -0.139 4.475 4.640 -0.042 0.000 0.212 385 D C 0.663 176.946 176.300 -0.028 0.000 0.965 385 D CA 0.786 54.827 54.000 0.068 0.000 0.879 385 D CB -0.290 40.595 40.800 0.142 0.000 0.921 385 D HN 0.439 nan 8.370 nan 0.000 0.510 386 D N -0.081 120.268 120.400 -0.084 0.000 2.183 386 D HA -0.086 4.529 4.640 -0.042 0.000 0.205 386 D C 1.639 177.721 176.300 -0.363 0.000 0.962 386 D CA 0.563 54.370 54.000 -0.321 0.000 0.849 386 D CB -0.183 40.188 40.800 -0.714 0.000 0.978 386 D HN 0.302 nan 8.370 nan 0.000 0.488 387 Y N 1.650 121.827 120.300 -0.206 0.000 2.439 387 Y HA -0.084 4.440 4.550 -0.043 0.000 0.292 387 Y C 1.918 177.785 175.900 -0.055 0.000 1.130 387 Y CA 0.578 58.616 58.100 -0.104 0.000 1.254 387 Y CB 0.179 38.587 38.460 -0.088 0.000 1.000 387 Y HN -0.133 nan 8.280 nan 0.000 0.554 388 D N -0.284 120.159 120.400 0.071 0.000 2.183 388 D HA -0.077 4.538 4.640 -0.042 0.000 0.203 388 D C 1.977 178.267 176.300 -0.017 0.000 0.969 388 D CA 0.910 54.925 54.000 0.024 0.000 0.842 388 D CB -0.163 40.640 40.800 0.005 0.000 0.957 388 D HN 0.288 nan 8.370 nan 0.000 0.484 389 R N 0.013 120.479 120.500 -0.057 0.000 2.148 389 R HA 0.009 4.324 4.340 -0.042 0.000 0.223 389 R C 2.092 178.370 176.300 -0.037 0.000 1.088 389 R CA 1.094 57.150 56.100 -0.073 0.000 0.985 389 R CB -0.060 30.165 30.300 -0.124 0.000 0.880 389 R HN 0.102 nan 8.270 nan 0.000 0.451 390 T N 0.790 115.335 114.554 -0.015 0.000 2.857 390 T HA -0.054 4.271 4.350 -0.042 0.000 0.266 390 T C 1.800 176.502 174.700 0.003 0.000 1.048 390 T CA 0.803 62.907 62.100 0.006 0.000 1.139 390 T CB 0.004 68.901 68.868 0.050 0.000 0.874 390 T HN 0.060 nan 8.240 nan 0.000 0.455 391 M N 1.575 121.188 119.600 0.020 0.000 2.089 391 M HA -0.167 4.287 4.480 -0.042 0.000 0.257 391 M C 2.084 178.379 176.300 -0.009 0.000 1.071 391 M CA 1.848 57.156 55.300 0.013 0.000 1.096 391 M CB -0.921 31.689 32.600 0.016 0.000 1.330 391 M HN 0.263 nan 8.290 nan 0.000 0.403 392 K N -0.363 120.027 120.400 -0.017 0.000 2.097 392 K HA -0.114 4.181 4.320 -0.042 0.000 0.205 392 K C 1.983 178.564 176.600 -0.032 0.000 1.050 392 K CA 0.877 57.149 56.287 -0.026 0.000 0.938 392 K CB -0.047 32.434 32.500 -0.032 0.000 0.718 392 K HN 0.291 nan 8.250 nan 0.000 0.442 393 E N 0.069 120.247 120.200 -0.036 0.000 2.112 393 E HA -0.020 4.305 4.350 -0.042 0.000 0.190 393 E C 0.740 177.313 176.600 -0.046 0.000 0.979 393 E CA 0.684 57.058 56.400 -0.044 0.000 0.814 393 E CB 0.114 29.784 29.700 -0.050 0.000 0.762 393 E HN 0.210 nan 8.360 nan 0.000 0.460 394 M N 0.471 120.044 119.600 -0.046 0.000 2.255 394 M HA 0.263 4.718 4.480 -0.042 0.000 0.336 394 M C 0.944 177.221 176.300 -0.039 0.000 1.135 394 M CA -0.157 55.112 55.300 -0.051 0.000 1.145 394 M CB 0.721 33.286 32.600 -0.058 0.000 1.473 394 M HN -0.102 nan 8.290 nan 0.000 0.462 395 G N 0.964 109.740 108.800 -0.040 0.000 2.563 395 G HA2 0.246 4.181 3.960 -0.042 0.000 0.283 395 G HA3 0.246 4.181 3.960 -0.042 0.000 0.283 395 G C -0.925 173.958 174.900 -0.028 0.000 1.309 395 G CA -0.520 44.562 45.100 -0.030 0.000 1.022 395 G HN 0.644 nan 8.290 nan 0.000 0.501 396 D N -0.904 119.482 120.400 -0.023 0.000 2.399 396 D HA 0.336 4.950 4.640 -0.042 0.000 0.241 396 D C 0.946 177.233 176.300 -0.023 0.000 1.133 396 D CA 1.063 55.051 54.000 -0.020 0.000 0.890 396 D CB 0.743 41.534 40.800 -0.015 0.000 1.201 396 D HN 0.290 nan 8.370 nan 0.000 0.432 397 S N -0.350 115.337 115.700 -0.022 0.000 3.402 397 S HA -0.206 4.238 4.470 -0.042 0.000 0.329 397 S C 0.430 175.011 174.600 -0.033 0.000 1.194 397 S CA 1.061 59.246 58.200 -0.024 0.000 0.951 397 S CB -2.169 61.020 63.200 -0.019 0.000 0.975 397 S HN 0.715 nan 8.310 nan 0.000 0.574 398 T N -0.277 114.254 114.554 -0.039 0.000 2.909 398 T HA 0.652 4.977 4.350 -0.042 0.000 0.289 398 T C -0.052 174.612 174.700 -0.061 0.000 1.005 398 T CA -0.948 61.122 62.100 -0.050 0.000 1.084 398 T CB 1.428 70.262 68.868 -0.058 0.000 0.975 398 T HN 0.185 nan 8.240 nan 0.000 0.509 399 L N 2.811 123.994 121.223 -0.067 0.000 2.319 399 L HA 0.495 4.809 4.340 -0.042 0.000 0.280 399 L C -0.760 176.025 176.870 -0.143 0.000 1.099 399 L CA -0.393 54.401 54.840 -0.078 0.000 0.828 399 L CB 0.026 42.031 42.059 -0.090 0.000 1.150 399 L HN 0.654 nan 8.230 nan 0.000 0.442 400 L N 6.534 127.682 121.223 -0.125 0.000 2.329 400 L HA 0.521 4.836 4.340 -0.042 0.000 0.279 400 L C -1.334 175.506 176.870 -0.050 0.000 1.014 400 L CA -0.909 53.816 54.840 -0.192 0.000 0.814 400 L CB 1.406 43.454 42.059 -0.019 0.000 1.257 400 L HN 0.628 nan 8.230 nan 0.000 0.424 401 Y N -0.532 119.838 120.300 0.116 0.000 2.362 401 Y HA 0.480 5.005 4.550 -0.043 0.000 0.326 401 Y C -1.068 174.987 175.900 0.257 0.000 1.083 401 Y CA -1.538 56.651 58.100 0.147 0.000 1.073 401 Y CB 1.027 39.562 38.460 0.125 0.000 1.211 401 Y HN 0.464 nan 8.280 nan 0.000 0.433 402 D N 2.917 123.506 120.400 0.315 0.000 2.233 402 D HA 0.261 4.875 4.640 -0.042 0.000 0.240 402 D C -0.250 176.188 176.300 0.229 0.000 1.074 402 D CA 0.009 54.159 54.000 0.251 0.000 0.838 402 D CB 0.996 41.737 40.800 -0.097 0.000 1.124 402 D HN 0.731 nan 8.370 nan 0.000 0.475 403 D N 2.782 123.372 120.400 0.317 0.000 2.735 403 D HA -0.206 4.408 4.640 -0.042 0.000 0.235 403 D C -0.814 175.638 176.300 0.255 0.000 1.175 403 D CA 0.289 54.474 54.000 0.309 0.000 0.683 403 D CB -0.864 40.043 40.800 0.178 0.000 1.008 403 D HN 0.180 nan 8.370 nan 0.000 0.416 404 V N 1.462 121.484 119.914 0.180 0.000 2.673 404 V HA 0.225 4.320 4.120 -0.042 0.000 0.303 404 V C 1.381 177.450 176.094 -0.041 0.000 1.046 404 V CA 0.793 63.070 62.300 -0.038 0.000 1.126 404 V CB 0.864 32.406 31.823 -0.468 0.000 0.934 404 V HN 0.558 nan 8.190 nan 0.000 0.487 405 T N 3.540 118.129 114.554 0.059 0.000 2.882 405 T HA 0.374 4.698 4.350 -0.042 0.000 0.287 405 T C 1.420 176.171 174.700 0.085 0.000 1.014 405 T CA -0.070 62.093 62.100 0.107 0.000 1.049 405 T CB 1.367 70.362 68.868 0.211 0.000 1.001 405 T HN 0.885 nan 8.240 nan 0.000 0.525 406 G N -0.007 108.864 108.800 0.119 0.000 2.440 406 G HA2 -0.257 3.677 3.960 -0.042 0.000 0.218 406 G HA3 -0.257 3.677 3.960 -0.042 0.000 0.218 406 G C 1.142 176.103 174.900 0.101 0.000 1.154 406 G CA 1.019 46.190 45.100 0.118 0.000 0.767 406 G HN 0.878 nan 8.290 nan 0.000 0.552 407 Y N 1.342 121.647 120.300 0.008 0.000 2.114 407 Y HA -0.094 4.430 4.550 -0.043 0.000 0.284 407 Y C 2.732 178.543 175.900 -0.149 0.000 1.143 407 Y CA 2.240 60.313 58.100 -0.044 0.000 1.135 407 Y CB -0.321 38.139 38.460 -0.000 0.000 0.980 407 Y HN 0.360 nan 8.280 nan 0.000 0.499 408 E N -0.734 119.281 120.200 -0.309 0.000 2.038 408 E HA -0.219 4.106 4.350 -0.042 0.000 0.195 408 E C 2.047 178.189 176.600 -0.764 0.000 1.000 408 E CA 1.346 57.316 56.400 -0.717 0.000 0.803 408 E CB -0.458 29.013 29.700 -0.382 0.000 0.750 408 E HN 0.431 nan 8.360 nan 0.000 0.448 409 F N 2.008 121.686 119.950 -0.453 0.000 2.171 409 F HA -0.159 4.343 4.527 -0.043 0.000 0.300 409 F C 2.232 177.978 175.800 -0.091 0.000 1.090 409 F CA 1.425 59.273 58.000 -0.254 0.000 1.293 409 F CB -0.317 38.614 39.000 -0.114 0.000 1.013 409 F HN 0.017 nan 8.300 nan 0.000 0.486 410 E N -0.238 119.949 120.200 -0.021 0.000 2.077 410 E HA -0.199 4.126 4.350 -0.042 0.000 0.193 410 E C 1.919 178.413 176.600 -0.177 0.000 0.989 410 E CA 1.278 57.648 56.400 -0.050 0.000 0.800 410 E CB 0.024 29.655 29.700 -0.116 0.000 0.746 410 E HN 0.263 nan 8.360 nan 0.000 0.452 411 E N -0.166 119.783 120.200 -0.418 0.000 2.208 411 E HA -0.118 4.206 4.350 -0.042 0.000 0.193 411 E C 1.793 178.260 176.600 -0.221 0.000 0.988 411 E CA 0.555 56.696 56.400 -0.431 0.000 0.828 411 E CB -0.180 29.066 29.700 -0.757 0.000 0.763 411 E HN 0.315 nan 8.360 nan 0.000 0.478 412 F N 0.327 120.182 119.950 -0.158 0.000 2.128 412 F HA -0.092 4.410 4.527 -0.042 0.000 0.295 412 F C 2.446 178.169 175.800 -0.128 0.000 1.100 412 F CA 0.276 58.203 58.000 -0.121 0.000 1.260 412 F CB -1.130 37.796 39.000 -0.124 0.000 1.009 412 F HN -0.163 nan 8.300 nan 0.000 0.476 413 V N -0.013 119.900 119.914 -0.002 0.000 2.343 413 V HA -0.305 3.789 4.120 -0.042 0.000 0.247 413 V C 2.440 178.498 176.094 -0.060 0.000 1.051 413 V CA 1.918 64.144 62.300 -0.123 0.000 1.036 413 V CB -0.666 30.976 31.823 -0.302 0.000 0.654 413 V HN 0.168 nan 8.190 nan 0.000 0.451 414 K N -0.076 120.302 120.400 -0.038 0.000 2.074 414 K HA -0.237 4.057 4.320 -0.042 0.000 0.209 414 K C 2.276 178.866 176.600 -0.018 0.000 1.048 414 K CA 1.809 58.079 56.287 -0.029 0.000 0.926 414 K CB -0.183 32.288 32.500 -0.048 0.000 0.713 414 K HN 0.246 nan 8.250 nan 0.000 0.444 415 R N 0.182 120.681 120.500 -0.001 0.000 2.052 415 R HA 0.177 4.492 4.340 -0.042 0.000 0.224 415 R C 2.024 178.326 176.300 0.004 0.000 1.149 415 R CA 1.436 57.543 56.100 0.012 0.000 0.962 415 R CB -0.316 30.010 30.300 0.043 0.000 0.856 415 R HN 0.183 nan 8.270 nan 0.000 0.433 416 I N 1.027 121.603 120.570 0.009 0.000 2.493 416 I HA -0.149 3.995 4.170 -0.042 0.000 0.254 416 I C 0.111 176.207 176.117 -0.035 0.000 1.160 416 I CA 0.869 62.163 61.300 -0.011 0.000 1.445 416 I CB -0.277 37.718 38.000 -0.008 0.000 1.086 416 I HN 0.196 nan 8.210 nan 0.000 0.433 417 K N 0.014 120.384 120.400 -0.049 0.000 3.372 417 K HA -0.125 4.170 4.320 -0.042 0.000 0.272 417 K C -2.346 174.206 176.600 -0.080 0.000 1.037 417 K CA -0.218 56.034 56.287 -0.059 0.000 0.777 417 K CB -1.599 30.877 32.500 -0.039 0.000 1.347 417 K HN 0.315 nan 8.250 nan 0.000 0.460 418 P HA 0.120 nan 4.420 nan 0.000 0.278 418 P C -0.099 177.113 177.300 -0.147 0.000 1.258 418 P CA -0.232 62.790 63.100 -0.130 0.000 0.811 418 P CB 0.709 32.307 31.700 -0.170 0.000 1.063 419 D N -0.262 120.055 120.400 -0.138 0.000 2.289 419 D HA 0.096 4.710 4.640 -0.042 0.000 0.207 419 D C 0.394 176.572 176.300 -0.203 0.000 0.966 419 D CA 0.984 54.894 54.000 -0.150 0.000 0.868 419 D CB 0.571 41.310 40.800 -0.101 0.000 0.943 419 D HN 0.181 nan 8.370 nan 0.000 0.514 420 L N 1.262 122.363 121.223 -0.203 0.000 2.482 420 L HA 0.311 4.625 4.340 -0.042 0.000 0.263 420 L C -1.660 175.053 176.870 -0.263 0.000 0.957 420 L CA -0.570 54.135 54.840 -0.224 0.000 0.836 420 L CB 2.783 44.748 42.059 -0.156 0.000 1.324 420 L HN -0.276 nan 8.230 nan 0.000 0.406 421 I N 2.704 123.083 120.570 -0.320 0.000 2.433 421 I HA 0.469 4.614 4.170 -0.042 0.000 0.292 421 I C 0.469 176.228 176.117 -0.597 0.000 1.001 421 I CA -0.441 60.621 61.300 -0.397 0.000 1.119 421 I CB 1.683 39.394 38.000 -0.482 0.000 1.289 421 I HN 0.660 nan 8.210 nan 0.000 0.438 422 G N 3.228 111.790 108.800 -0.398 0.000 2.744 422 G HA2 0.530 4.464 3.960 -0.042 0.000 0.309 422 G HA3 0.530 4.464 3.960 -0.042 0.000 0.309 422 G C -0.487 174.331 174.900 -0.137 0.000 1.328 422 G CA -0.126 44.748 45.100 -0.377 0.000 1.034 422 G HN 0.615 nan 8.290 nan 0.000 0.518 423 S N 0.949 116.566 115.700 -0.139 0.000 3.642 423 S HA 0.876 5.321 4.470 -0.042 0.000 0.312 423 S C 0.675 175.644 174.600 0.614 0.000 1.117 423 S CA 0.212 58.683 58.200 0.451 0.000 1.104 423 S CB 0.740 64.449 63.200 0.848 0.000 1.397 423 S HN 0.943 nan 8.310 nan 0.000 0.756 424 G N 0.591 109.743 108.800 0.587 0.000 2.642 424 G HA2 0.494 4.428 3.960 -0.042 0.000 0.291 424 G HA3 0.494 4.428 3.960 -0.042 0.000 0.291 424 G C 0.505 175.517 174.900 0.187 0.000 1.345 424 G CA -0.333 44.908 45.100 0.234 0.000 1.043 424 G HN 0.571 nan 8.290 nan 0.000 0.528 425 I N -0.699 119.877 120.570 0.010 0.000 2.394 425 I HA 0.003 4.147 4.170 -0.042 0.000 0.251 425 I C 2.323 178.430 176.117 -0.016 0.000 1.136 425 I CA 1.321 62.610 61.300 -0.020 0.000 1.425 425 I CB -0.051 37.981 38.000 0.054 0.000 1.079 425 I HN 0.434 nan 8.210 nan 0.000 0.425 426 K N 0.001 120.425 120.400 0.039 0.000 2.525 426 K HA -0.060 4.234 4.320 -0.042 0.000 0.192 426 K C 1.186 177.808 176.600 0.037 0.000 1.029 426 K CA 0.662 56.986 56.287 0.061 0.000 1.029 426 K CB 0.158 32.710 32.500 0.085 0.000 0.814 426 K HN 0.315 nan 8.250 nan 0.000 0.503 427 E N 0.057 120.267 120.200 0.016 0.000 2.399 427 E HA 0.011 4.335 4.350 -0.042 0.000 0.205 427 E C 1.367 177.692 176.600 -0.459 0.000 0.906 427 E CA 0.243 56.651 56.400 0.013 0.000 0.998 427 E CB 0.204 30.238 29.700 0.558 0.000 1.002 427 E HN 0.062 nan 8.360 nan 0.000 0.501 428 K N 0.549 120.390 120.400 -0.932 0.000 2.015 428 K HA -0.182 4.113 4.320 -0.042 0.000 0.216 428 K C 1.272 177.252 176.600 -1.034 0.000 1.052 428 K CA 1.820 57.050 56.287 -1.762 0.000 0.937 428 K CB -0.292 31.320 32.500 -1.479 0.000 0.719 428 K HN 0.127 nan 8.250 nan 0.000 0.446 429 F N 0.504 120.260 119.950 -0.324 0.000 2.558 429 F HA 0.045 4.545 4.527 -0.044 0.000 0.298 429 F C 1.913 177.592 175.800 -0.202 0.000 1.119 429 F CA 0.116 58.012 58.000 -0.173 0.000 1.451 429 F CB -0.045 38.892 39.000 -0.105 0.000 1.091 429 F HN 0.014 nan 8.300 nan 0.000 0.563 430 I N -0.499 119.920 120.570 -0.252 0.000 2.133 430 I HA -0.293 3.852 4.170 -0.042 0.000 0.238 430 I C 2.011 177.869 176.117 -0.432 0.000 1.074 430 I CA 1.728 62.766 61.300 -0.437 0.000 1.342 430 I CB -0.532 36.980 38.000 -0.814 0.000 1.053 430 I HN 0.049 nan 8.210 nan 0.000 0.404 431 F N 0.640 120.536 119.950 -0.090 0.000 2.325 431 F HA -0.140 4.361 4.527 -0.042 0.000 0.299 431 F C 2.673 178.494 175.800 0.035 0.000 1.090 431 F CA 0.696 58.669 58.000 -0.044 0.000 1.392 431 F CB -0.371 38.630 39.000 0.002 0.000 1.053 431 F HN 0.081 nan 8.300 nan 0.000 0.521 432 Q N 0.499 120.437 119.800 0.230 0.000 2.167 432 Q HA -0.173 4.142 4.340 -0.042 0.000 0.202 432 Q C 1.930 178.140 176.000 0.350 0.000 0.970 432 Q CA 1.111 57.162 55.803 0.413 0.000 0.855 432 Q CB -0.180 28.814 28.738 0.427 0.000 0.911 432 Q HN 0.433 nan 8.270 nan 0.000 0.438 433 K N 0.149 120.658 120.400 0.181 0.000 2.217 433 K HA -0.008 4.286 4.320 -0.042 0.000 0.202 433 K C 1.700 178.366 176.600 0.111 0.000 1.051 433 K CA 0.833 57.192 56.287 0.120 0.000 0.952 433 K CB 0.111 32.640 32.500 0.048 0.000 0.736 433 K HN 0.198 nan 8.250 nan 0.000 0.453 434 M N -0.676 118.993 119.600 0.114 0.000 2.618 434 M HA 0.057 4.512 4.480 -0.042 0.000 0.240 434 M C 0.886 177.260 176.300 0.123 0.000 1.123 434 M CA 0.687 56.047 55.300 0.101 0.000 1.060 434 M CB 0.640 33.305 32.600 0.109 0.000 1.535 434 M HN 0.419 nan 8.290 nan 0.000 0.507 435 G N 0.939 109.864 108.800 0.208 0.000 2.176 435 G HA2 -0.190 3.744 3.960 -0.042 0.000 0.253 435 G HA3 -0.190 3.744 3.960 -0.042 0.000 0.253 435 G C 0.041 174.944 174.900 0.004 0.000 0.979 435 G CA -0.428 44.825 45.100 0.255 0.000 0.641 435 G HN 0.353 nan 8.290 nan 0.000 0.530 436 I N 1.471 121.986 120.570 -0.092 0.000 2.352 436 I HA 0.305 4.450 4.170 -0.042 0.000 0.290 436 I C -1.923 173.802 176.117 -0.653 0.000 1.036 436 I CA -3.262 57.866 61.300 -0.287 0.000 1.336 436 I CB 0.339 38.262 38.000 -0.129 0.000 1.407 436 I HN -0.169 nan 8.210 nan 0.000 0.497 437 P HA 0.057 nan 4.420 nan 0.000 0.264 437 P C -0.895 176.239 177.300 -0.276 0.000 1.183 437 P CA 0.486 62.966 63.100 -1.034 0.000 0.763 437 P CB 0.284 31.486 31.700 -0.831 0.000 0.807 438 F N 3.579 123.452 119.950 -0.128 0.000 2.561 438 F HA 0.525 5.026 4.527 -0.042 0.000 0.313 438 F C -0.398 175.450 175.800 0.079 0.000 1.126 438 F CA -0.788 57.214 58.000 0.004 0.000 0.918 438 F CB 1.587 40.629 39.000 0.070 0.000 1.199 438 F HN 0.036 nan 8.300 nan 0.000 0.444 439 R N 4.192 124.519 120.500 -0.288 0.000 2.513 439 R HA 0.265 4.580 4.340 -0.042 0.000 0.301 439 R C -0.987 175.189 176.300 -0.206 0.000 0.968 439 R CA -0.827 55.236 56.100 -0.061 0.000 0.872 439 R CB 1.847 32.159 30.300 0.021 0.000 1.177 439 R HN 0.765 nan 8.270 nan 0.000 0.444 440 E N 3.154 123.458 120.200 0.174 0.000 2.324 440 E HA 0.075 4.400 4.350 -0.042 0.000 0.271 440 E C 0.520 177.263 176.600 0.238 0.000 1.028 440 E CA 0.063 56.614 56.400 0.251 0.000 0.890 440 E CB 0.755 30.558 29.700 0.172 0.000 1.004 440 E HN 0.182 nan 8.360 nan 0.000 0.431 441 M N 2.636 122.375 119.600 0.230 0.000 2.475 441 M HA 0.100 4.554 4.480 -0.042 0.000 0.283 441 M C 0.682 176.905 176.300 -0.128 0.000 1.165 441 M CA 0.350 55.807 55.300 0.263 0.000 0.976 441 M CB -0.492 32.234 32.600 0.209 0.000 1.428 441 M HN 0.557 nan 8.290 nan 0.000 0.495 442 H N -0.872 118.048 119.070 -0.250 0.000 2.336 442 H HA 0.178 4.709 4.556 -0.041 0.000 0.307 442 H C 1.672 176.610 175.328 -0.650 0.000 1.056 442 H CA 1.437 57.239 56.048 -0.411 0.000 1.471 442 H CB 0.340 29.999 29.762 -0.173 0.000 1.502 442 H HN 0.357 nan 8.280 nan 0.000 0.630 443 S N -0.430 115.120 115.700 -0.249 0.000 2.593 443 S HA -0.085 4.360 4.470 -0.042 0.000 0.217 443 S C 0.299 174.746 174.600 -0.256 0.000 0.966 443 S CA -0.122 57.899 58.200 -0.299 0.000 0.914 443 S CB -0.666 62.410 63.200 -0.207 0.000 0.776 443 S HN 0.661 nan 8.310 nan 0.000 0.523 444 W N 0.963 122.106 121.300 -0.260 0.000 3.520 444 W HA -0.205 4.432 4.660 -0.039 0.000 0.305 444 W C -0.086 176.257 176.519 -0.293 0.000 1.150 444 W CA 0.056 57.164 57.345 -0.396 0.000 0.656 444 W CB -2.387 26.663 29.460 -0.683 0.000 2.198 444 W HN 0.313 nan 8.180 nan 0.000 1.417 445 D N -0.735 119.546 120.400 -0.199 0.000 2.689 445 D HA -0.253 4.361 4.640 -0.042 0.000 0.237 445 D C 0.217 176.283 176.300 -0.389 0.000 1.148 445 D CA 2.240 55.970 54.000 -0.450 0.000 0.656 445 D CB -1.441 39.344 40.800 -0.025 0.000 1.050 445 D HN 0.670 nan 8.370 nan 0.000 0.426 446 Y N -3.273 117.127 120.300 0.167 0.000 4.409 446 Y HA -0.329 4.194 4.550 -0.043 0.000 0.228 446 Y C 1.339 177.338 175.900 0.166 0.000 1.108 446 Y CA 0.843 59.038 58.100 0.158 0.000 1.955 446 Y CB -2.036 36.517 38.460 0.155 0.000 1.615 446 Y HN 0.231 nan 8.280 nan 0.000 0.665 447 S N -0.761 115.045 115.700 0.178 0.000 4.093 447 S HA 0.820 5.264 4.470 -0.042 0.000 0.213 447 S C 0.859 175.532 174.600 0.121 0.000 1.039 447 S CA 0.512 58.817 58.200 0.174 0.000 1.687 447 S CB 0.972 64.282 63.200 0.184 0.000 0.882 447 S HN 1.565 nan 8.310 nan 0.000 0.701 448 G N 1.349 110.180 108.800 0.052 0.000 2.814 448 G HA2 -0.110 3.825 3.960 -0.042 0.000 0.677 448 G HA3 -0.110 3.825 3.960 -0.042 0.000 0.677 448 G C -3.032 171.936 174.900 0.112 0.000 1.429 448 G CA -0.392 44.681 45.100 -0.046 0.000 0.868 448 G HN 0.606 nan 8.290 nan 0.000 0.553 449 P HA 0.160 nan 4.420 nan 0.000 0.269 449 P C -0.155 177.204 177.300 0.098 0.000 1.209 449 P CA 0.174 63.302 63.100 0.046 0.000 0.776 449 P CB 0.436 32.184 31.700 0.079 0.000 0.876 450 Y N -0.989 119.068 120.300 -0.406 0.000 2.444 450 Y HA 0.091 4.617 4.550 -0.041 0.000 0.249 450 Y C 1.482 177.232 175.900 -0.250 0.000 1.134 450 Y CA -0.432 57.422 58.100 -0.410 0.000 1.261 450 Y CB 0.338 38.285 38.460 -0.855 0.000 1.143 450 Y HN 0.441 nan 8.280 nan 0.000 0.523 451 H N -0.272 118.685 119.070 -0.187 0.000 2.547 451 H HA 0.386 4.916 4.556 -0.042 0.000 0.362 451 H C 0.833 176.035 175.328 -0.209 0.000 1.181 451 H CA 0.006 55.869 56.048 -0.309 0.000 1.376 451 H CB 1.048 30.673 29.762 -0.228 0.000 1.488 451 H HN 0.370 nan 8.280 nan 0.000 0.583 452 G N 0.562 109.222 108.800 -0.233 0.000 2.645 452 G HA2 -0.332 3.603 3.960 -0.042 0.000 0.239 452 G HA3 -0.332 3.603 3.960 -0.042 0.000 0.239 452 G C 0.219 174.854 174.900 -0.443 0.000 1.331 452 G CA 0.370 45.149 45.100 -0.534 0.000 0.890 452 G HN 0.566 nan 8.290 nan 0.000 0.572 453 F N 0.070 119.851 119.950 -0.282 0.000 2.149 453 F HA 0.074 4.576 4.527 -0.042 0.000 0.294 453 F C 2.675 178.536 175.800 0.100 0.000 1.095 453 F CA 1.528 59.472 58.000 -0.092 0.000 1.276 453 F CB -0.152 38.739 39.000 -0.183 0.000 1.023 453 F HN 0.356 nan 8.300 nan 0.000 0.480 454 D N 0.072 120.629 120.400 0.261 0.000 2.178 454 D HA -0.112 4.502 4.640 -0.042 0.000 0.201 454 D C 2.428 178.827 176.300 0.165 0.000 0.980 454 D CA 1.339 55.480 54.000 0.234 0.000 0.842 454 D CB -0.894 40.035 40.800 0.215 0.000 0.948 454 D HN 0.340 nan 8.370 nan 0.000 0.472 455 G N 0.028 108.899 108.800 0.119 0.000 2.422 455 G HA2 -0.255 3.679 3.960 -0.042 0.000 0.218 455 G HA3 -0.255 3.679 3.960 -0.042 0.000 0.218 455 G C 1.388 176.321 174.900 0.055 0.000 1.140 455 G CA 0.032 45.177 45.100 0.076 0.000 0.775 455 G HN 0.222 nan 8.290 nan 0.000 0.545 456 F N 2.428 122.349 119.950 -0.047 0.000 2.234 456 F HA 0.153 4.654 4.527 -0.043 0.000 0.299 456 F C 2.642 178.457 175.800 0.025 0.000 1.087 456 F CA 0.845 58.827 58.000 -0.030 0.000 1.340 456 F CB -0.170 38.830 39.000 0.000 0.000 1.031 456 F HN 0.212 nan 8.300 nan 0.000 0.500 457 A N 0.570 123.398 122.820 0.014 0.000 1.898 457 A HA -0.115 4.180 4.320 -0.042 0.000 0.216 457 A C 2.268 179.727 177.584 -0.208 0.000 1.181 457 A CA 1.886 53.877 52.037 -0.077 0.000 0.620 457 A CB -1.085 17.976 19.000 0.101 0.000 0.819 457 A HN 0.454 nan 8.150 nan 0.000 0.442 458 I N -1.820 118.671 120.570 -0.131 0.000 2.252 458 I HA -0.176 3.968 4.170 -0.042 0.000 0.245 458 I C 2.325 178.221 176.117 -0.368 0.000 1.102 458 I CA 1.345 62.561 61.300 -0.141 0.000 1.385 458 I CB -0.387 37.634 38.000 0.035 0.000 1.064 458 I HN 0.434 nan 8.210 nan 0.000 0.414 459 F N 2.198 121.664 119.950 -0.807 0.000 2.095 459 F HA -0.282 4.219 4.527 -0.043 0.000 0.298 459 F C 2.448 177.722 175.800 -0.876 0.000 1.104 459 F CA 1.636 58.858 58.000 -1.298 0.000 1.232 459 F CB -0.433 37.824 39.000 -1.238 0.000 0.987 459 F HN 0.004 nan 8.300 nan 0.000 0.475 460 A N 0.574 122.829 122.820 -0.943 0.000 1.930 460 A HA -0.157 4.137 4.320 -0.042 0.000 0.217 460 A C 2.428 179.310 177.584 -1.170 0.000 1.175 460 A CA 1.483 52.896 52.037 -1.039 0.000 0.627 460 A CB -0.866 17.561 19.000 -0.956 0.000 0.815 460 A HN 0.502 nan 8.150 nan 0.000 0.443 461 R N -0.354 119.516 120.500 -1.051 0.000 2.081 461 R HA -0.159 4.156 4.340 -0.042 0.000 0.235 461 R C 1.139 177.134 176.300 -0.508 0.000 1.131 461 R CA 1.850 57.414 56.100 -0.893 0.000 0.960 461 R CB -0.277 29.770 30.300 -0.421 0.000 0.856 461 R HN 0.423 nan 8.270 nan 0.000 0.436 462 D N 0.039 120.171 120.400 -0.447 0.000 2.149 462 D HA -0.113 4.501 4.640 -0.042 0.000 0.201 462 D C 1.882 178.016 176.300 -0.277 0.000 0.972 462 D CA 0.938 54.785 54.000 -0.255 0.000 0.835 462 D CB -0.039 40.690 40.800 -0.118 0.000 0.966 462 D HN 0.180 nan 8.370 nan 0.000 0.476 463 M N 0.558 119.856 119.600 -0.503 0.000 2.279 463 M HA -0.098 4.357 4.480 -0.042 0.000 0.264 463 M C 1.607 177.774 176.300 -0.222 0.000 1.062 463 M CA 1.069 56.135 55.300 -0.391 0.000 1.099 463 M CB -0.783 31.459 32.600 -0.598 0.000 1.394 463 M HN -0.018 nan 8.290 nan 0.000 0.426 464 D N 0.525 120.778 120.400 -0.245 0.000 2.120 464 D HA -0.130 4.485 4.640 -0.042 0.000 0.202 464 D C 2.120 178.423 176.300 0.005 0.000 0.972 464 D CA 1.360 55.313 54.000 -0.079 0.000 0.837 464 D CB -0.099 40.693 40.800 -0.015 0.000 0.989 464 D HN 0.423 nan 8.370 nan 0.000 0.469 465 M N -1.040 118.552 119.600 -0.014 0.000 2.213 465 M HA -0.074 4.381 4.480 -0.042 0.000 0.263 465 M C 1.612 177.987 176.300 0.125 0.000 1.062 465 M CA 1.720 57.055 55.300 0.058 0.000 1.105 465 M CB -0.441 32.185 32.600 0.044 0.000 1.385 465 M HN -0.181 nan 8.290 nan 0.000 0.417 466 T N 1.384 116.013 114.554 0.125 0.000 2.901 466 T HA 0.049 4.374 4.350 -0.042 0.000 0.252 466 T C 1.722 176.578 174.700 0.260 0.000 1.035 466 T CA 1.013 63.265 62.100 0.253 0.000 1.142 466 T CB -0.238 68.742 68.868 0.187 0.000 0.869 466 T HN 0.330 nan 8.240 nan 0.000 0.442 467 L N 2.133 123.397 121.223 0.069 0.000 2.131 467 L HA 0.096 4.411 4.340 -0.042 0.000 0.210 467 L C 0.554 177.483 176.870 0.098 0.000 1.092 467 L CA 1.794 56.628 54.840 -0.009 0.000 0.759 467 L CB -1.152 40.879 42.059 -0.046 0.000 0.903 467 L HN 0.149 nan 8.230 nan 0.000 0.435 468 N N -0.355 118.432 118.700 0.145 0.000 2.328 468 N HA 0.103 4.817 4.740 -0.042 0.000 0.247 468 N C -0.181 175.443 175.510 0.190 0.000 1.165 468 N CA -0.135 53.008 53.050 0.155 0.000 0.873 468 N CB -0.161 38.385 38.487 0.099 0.000 1.125 468 N HN 0.282 nan 8.380 nan 0.000 0.513 469 N N 1.789 120.668 118.700 0.299 0.000 2.513 469 N HA 0.044 4.758 4.740 -0.042 0.000 0.268 469 N C -1.390 174.180 175.510 0.101 0.000 1.180 469 N CA -1.270 51.889 53.050 0.181 0.000 0.948 469 N CB 1.233 39.808 38.487 0.146 0.000 1.083 469 N HN 0.059 nan 8.380 nan 0.000 0.455 470 P HA -0.148 nan 4.420 nan 0.000 0.218 470 P C 1.608 178.862 177.300 -0.076 0.000 1.146 470 P CA 1.049 64.146 63.100 -0.005 0.000 0.813 470 P CB -0.226 31.468 31.700 -0.010 0.000 0.778 471 C N -3.328 115.836 119.300 -0.227 0.000 2.435 471 C HA 0.025 4.459 4.460 -0.042 0.000 0.279 471 C C 2.487 177.257 174.990 -0.366 0.000 1.321 471 C CA -0.442 58.361 59.018 -0.358 0.000 1.752 471 C CB -2.425 24.983 27.740 -0.553 0.000 1.959 471 C HN 0.202 nan 8.230 nan 0.000 0.500 472 W N 1.464 122.781 121.300 0.030 0.000 2.525 472 W HA 0.093 4.727 4.660 -0.043 0.000 0.259 472 W C 2.467 178.994 176.519 0.012 0.000 1.253 472 W CA 0.579 57.940 57.345 0.026 0.000 1.262 472 W CB -0.262 29.217 29.460 0.031 0.000 1.122 472 W HN 0.271 nan 8.180 nan 0.000 0.607 473 K N 0.273 120.755 120.400 0.136 0.000 2.444 473 K HA 0.026 4.321 4.320 -0.042 0.000 0.193 473 K C 0.820 177.438 176.600 0.029 0.000 1.024 473 K CA 0.557 56.895 56.287 0.085 0.000 1.077 473 K CB 0.063 32.601 32.500 0.063 0.000 0.833 473 K HN -0.011 nan 8.250 nan 0.000 0.517 474 K N 0.614 121.015 120.400 0.002 0.000 2.726 474 K HA 0.193 4.487 4.320 -0.042 0.000 0.209 474 K C 0.363 176.936 176.600 -0.044 0.000 1.082 474 K CA -0.143 56.121 56.287 -0.038 0.000 1.081 474 K CB 0.689 33.155 32.500 -0.056 0.000 0.830 474 K HN -0.012 nan 8.250 nan 0.000 0.470 475 L N 0.557 121.779 121.223 -0.002 0.000 2.395 475 L HA 0.037 4.352 4.340 -0.042 0.000 0.218 475 L C 0.735 177.578 176.870 -0.045 0.000 1.130 475 L CA 1.456 56.299 54.840 0.005 0.000 0.826 475 L CB -0.090 42.019 42.059 0.084 0.000 0.941 475 L HN 0.402 nan 8.230 nan 0.000 0.451 476 Q N -0.224 119.528 119.800 -0.080 0.000 2.337 476 Q HA 0.531 4.845 4.340 -0.042 0.000 0.266 476 Q C -0.625 175.221 176.000 -0.257 0.000 1.023 476 Q CA -0.496 55.220 55.803 -0.144 0.000 0.829 476 Q CB 2.581 31.256 28.738 -0.104 0.000 1.306 476 Q HN 0.185 nan 8.270 nan 0.000 0.449 477 A N 4.477 127.037 122.820 -0.434 0.000 2.477 477 A HA 0.282 4.577 4.320 -0.042 0.000 0.246 477 A C -1.928 175.205 177.584 -0.750 0.000 1.078 477 A CA -1.088 50.431 52.037 -0.864 0.000 0.770 477 A CB -0.020 18.096 19.000 -1.473 0.000 1.011 477 A HN 0.717 nan 8.150 nan 0.000 0.494 478 P HA -0.062 nan 4.420 nan 0.000 0.236 478 P C 0.352 177.660 177.300 0.012 0.000 1.172 478 P CA 1.238 64.234 63.100 -0.174 0.000 0.759 478 P CB -0.096 31.605 31.700 0.002 0.000 0.843 479 W N -2.455 118.851 121.300 0.010 0.000 2.725 479 W HA 0.517 5.151 4.660 -0.043 0.000 0.336 479 W C -0.371 176.154 176.519 0.010 0.000 1.012 479 W CA -0.243 57.107 57.345 0.009 0.000 1.566 479 W CB -0.125 29.340 29.460 0.007 0.000 1.068 479 W HN -0.269 nan 8.180 nan 0.000 0.546 480 E N 0.000 120.052 120.200 -0.246 0.000 2.725 480 E HA 0.000 4.325 4.350 -0.042 0.000 0.291 480 E CA 0.000 56.311 56.400 -0.148 0.000 0.976 480 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 480 E HN 0.000 nan 8.360 nan 0.000 0.440