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 3ce6_1_C DATA FIRST_RESID 11 DATA SEQUENCE LTPDVRNGID FKIADLSLAD FGRKELRIAE HEMPGLMSLR REYAEVQPLK DATA SEQUENCE GARISGSLHM TVQTAVLIET LTALGAEVRW ASCNIFSTQD HAAAAVVVGP DATA SEQUENCE HGTPDEPKGV PVFAWKGETL EEYWWAAEQM LTWPDPDKPA NMILDDGGDA DATA SEQUENCE TMLVLRGMQY EKAGVVPPAE EDDPAEWKVF LNLLRTRFET DKDKWTKIAE DATA SEQUENCE SVKGVTEETT TGVLRLYQFA AAGDLAFPAI NVNDSVTKSK FDNKYGTRHS DATA SEQUENCE LIDGINRGTD ALIGGKKVLI CGYGDVGKGC AEAMKGQGAR VSVTEIDPIN DATA SEQUENCE ALQAMMEGFD VVTVEEAIGD ADIVVTATGN KDIIMLEHIK AMKDHAILGN DATA SEQUENCE IGHFDNEIDM AGLERSGATR VNVKPQVDLW TFGDTGRSII VLSEGRLLNL DATA SEQUENCE GNATGHPSFV MSNSFANQTI AQIELWTKND EYDNEVYRLP KHLDEKVARI DATA SEQUENCE HVEALGGHLT KLTKEQAEYL GVDVEGPYKP DHYRY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.672 176.870 -0.330 0.000 1.165 11 L CA 0.000 54.534 54.840 -0.509 0.000 0.813 11 L CB 0.000 41.457 42.059 -1.003 0.000 0.961 12 T N 0.387 114.869 114.554 -0.121 0.000 2.906 12 T HA 0.759 5.106 4.350 -0.004 0.000 0.295 12 T C -2.904 171.967 174.700 0.285 0.000 1.061 12 T CA -2.180 60.033 62.100 0.188 0.000 1.000 12 T CB 2.113 71.038 68.868 0.095 0.000 1.103 12 T HN 0.097 nan 8.240 nan 0.000 0.486 13 P HA 0.274 nan 4.420 nan 0.000 0.269 13 P C -0.536 176.772 177.300 0.013 0.000 1.209 13 P CA -0.202 63.100 63.100 0.338 0.000 0.776 13 P CB 0.330 32.223 31.700 0.322 0.000 0.876 14 D N 0.731 120.984 120.400 -0.246 0.000 2.341 14 D HA 0.258 4.895 4.640 -0.004 0.000 0.245 14 D C -0.340 175.575 176.300 -0.641 0.000 1.106 14 D CA 0.235 53.919 54.000 -0.527 0.000 0.905 14 D CB 0.812 41.100 40.800 -0.854 0.000 1.202 14 D HN -0.025 nan 8.370 nan 0.000 0.426 15 V N 2.811 122.510 119.914 -0.358 0.000 2.623 15 V HA 0.479 4.597 4.120 -0.004 0.000 0.304 15 V C -0.153 175.946 176.094 0.009 0.000 1.054 15 V CA -0.756 61.454 62.300 -0.151 0.000 0.882 15 V CB 1.934 33.726 31.823 -0.051 0.000 1.002 15 V HN 0.414 nan 8.190 nan 0.000 0.424 16 R N 3.109 123.724 120.500 0.191 0.000 2.584 16 R HA 0.426 4.764 4.340 -0.004 0.000 0.276 16 R C -0.062 176.329 176.300 0.151 0.000 1.046 16 R CA -1.015 55.205 56.100 0.200 0.000 0.906 16 R CB 1.420 31.890 30.300 0.284 0.000 1.215 16 R HN 0.729 nan 8.270 nan 0.000 0.449 17 N N 1.067 119.819 118.700 0.088 0.000 2.710 17 N HA -0.235 4.502 4.740 -0.004 0.000 0.249 17 N C 0.582 176.128 175.510 0.059 0.000 1.059 17 N CA 1.760 54.846 53.050 0.060 0.000 0.720 17 N CB -0.818 37.696 38.487 0.045 0.000 0.983 17 N HN 1.086 nan 8.380 nan 0.000 0.544 18 G N -1.930 106.909 108.800 0.064 0.000 2.159 18 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.256 18 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.256 18 G C 0.095 175.034 174.900 0.066 0.000 0.977 18 G CA 0.389 45.521 45.100 0.054 0.000 0.652 18 G HN 0.542 nan 8.290 nan 0.000 0.531 19 I N 1.995 122.629 120.570 0.107 0.000 2.433 19 I HA 0.372 4.539 4.170 -0.004 0.000 0.292 19 I C -0.608 175.637 176.117 0.212 0.000 1.001 19 I CA -1.130 60.253 61.300 0.139 0.000 1.119 19 I CB 1.671 39.753 38.000 0.136 0.000 1.289 19 I HN 0.176 nan 8.210 nan 0.000 0.438 20 D N 6.857 127.336 120.400 0.131 0.000 2.210 20 D HA 0.585 5.223 4.640 -0.004 0.000 0.249 20 D C -0.674 175.639 176.300 0.021 0.000 1.078 20 D CA -0.219 53.818 54.000 0.062 0.000 0.875 20 D CB 1.647 42.538 40.800 0.150 0.000 1.175 20 D HN 0.358 nan 8.370 nan 0.000 0.440 21 F N -1.705 118.140 119.950 -0.176 0.000 2.773 21 F HA 0.686 5.211 4.527 -0.004 0.000 0.314 21 F C -1.562 174.119 175.800 -0.198 0.000 1.160 21 F CA -1.310 56.314 58.000 -0.627 0.000 0.920 21 F CB 1.603 40.378 39.000 -0.375 0.000 1.323 21 F HN 0.200 nan 8.300 nan 0.000 0.457 22 K N 2.556 122.989 120.400 0.055 0.000 2.652 22 K HA 0.704 5.021 4.320 -0.004 0.000 0.249 22 K C -1.608 175.258 176.600 0.444 0.000 0.986 22 K CA -0.349 56.152 56.287 0.356 0.000 0.867 22 K CB 1.309 34.257 32.500 0.747 0.000 1.201 22 K HN 0.882 nan 8.250 nan 0.000 0.450 23 I N -0.296 120.476 120.570 0.335 0.000 3.174 23 I HA 0.723 4.891 4.170 -0.004 0.000 0.313 23 I C 0.523 176.710 176.117 0.117 0.000 1.155 23 I CA -1.065 60.415 61.300 0.300 0.000 0.977 23 I CB 2.038 40.160 38.000 0.202 0.000 1.248 23 I HN 0.443 nan 8.210 nan 0.000 0.453 24 A N 1.137 124.050 122.820 0.155 0.000 1.858 24 A HA -0.055 4.262 4.320 -0.004 0.000 0.216 24 A C 0.604 178.213 177.584 0.042 0.000 1.190 24 A CA 2.261 54.331 52.037 0.055 0.000 0.617 24 A CB -0.453 18.635 19.000 0.147 0.000 0.827 24 A HN 0.891 nan 8.150 nan 0.000 0.443 25 D N -2.220 118.222 120.400 0.070 0.000 2.333 25 D HA 0.301 4.939 4.640 -0.004 0.000 0.225 25 D C 0.443 176.766 176.300 0.038 0.000 1.345 25 D CA -0.390 53.643 54.000 0.054 0.000 0.971 25 D CB 0.070 40.905 40.800 0.059 0.000 1.451 25 D HN 0.045 nan 8.370 nan 0.000 0.561 26 L N 1.904 123.135 121.223 0.013 0.000 2.129 26 L HA -0.179 4.158 4.340 -0.004 0.000 0.212 26 L C 2.349 179.212 176.870 -0.012 0.000 1.087 26 L CA 1.728 56.543 54.840 -0.042 0.000 0.757 26 L CB -0.403 41.615 42.059 -0.068 0.000 0.896 26 L HN 0.478 nan 8.230 nan 0.000 0.434 27 S N -0.300 115.412 115.700 0.020 0.000 2.500 27 S HA -0.122 4.346 4.470 -0.004 0.000 0.239 27 S C 1.685 176.324 174.600 0.065 0.000 0.989 27 S CA 0.728 58.948 58.200 0.034 0.000 0.951 27 S CB -0.535 62.686 63.200 0.035 0.000 0.759 27 S HN 0.467 nan 8.310 nan 0.000 0.523 28 L N 0.614 121.888 121.223 0.085 0.000 2.610 28 L HA 0.213 4.550 4.340 -0.004 0.000 0.232 28 L C 2.787 179.740 176.870 0.138 0.000 1.149 28 L CA 0.447 55.385 54.840 0.162 0.000 0.872 28 L CB -0.637 41.538 42.059 0.193 0.000 0.992 28 L HN 0.448 nan 8.230 nan 0.000 0.447 29 A N 0.287 123.139 122.820 0.052 0.000 1.933 29 A HA -0.222 4.096 4.320 -0.004 0.000 0.218 29 A C 1.878 179.479 177.584 0.029 0.000 1.175 29 A CA 1.854 53.889 52.037 -0.003 0.000 0.628 29 A CB -0.304 18.667 19.000 -0.047 0.000 0.814 29 A HN 0.315 nan 8.150 nan 0.000 0.444 30 D N -0.895 119.549 120.400 0.074 0.000 2.092 30 D HA -0.144 4.493 4.640 -0.004 0.000 0.193 30 D C 1.616 178.024 176.300 0.179 0.000 0.994 30 D CA 1.306 55.364 54.000 0.096 0.000 0.828 30 D CB -0.544 40.309 40.800 0.088 0.000 0.963 30 D HN 0.400 nan 8.370 nan 0.000 0.450 31 F N 1.855 121.840 119.950 0.058 0.000 2.069 31 F HA -0.107 4.418 4.527 -0.004 0.000 0.298 31 F C 2.277 178.179 175.800 0.169 0.000 1.113 31 F CA 1.921 59.983 58.000 0.102 0.000 1.214 31 F CB -0.943 38.112 39.000 0.092 0.000 0.978 31 F HN -0.018 nan 8.300 nan 0.000 0.474 32 G N -0.076 108.691 108.800 -0.055 0.000 2.476 32 G HA2 -0.378 3.580 3.960 -0.004 0.000 0.218 32 G HA3 -0.378 3.580 3.960 -0.004 0.000 0.218 32 G C 1.803 176.582 174.900 -0.202 0.000 1.164 32 G CA 1.090 46.008 45.100 -0.303 0.000 0.768 32 G HN 0.352 nan 8.290 nan 0.000 0.560 33 R N 0.804 121.253 120.500 -0.086 0.000 2.096 33 R HA 0.042 4.380 4.340 -0.004 0.000 0.235 33 R C 2.460 178.749 176.300 -0.018 0.000 1.127 33 R CA 1.639 57.700 56.100 -0.065 0.000 0.968 33 R CB -0.433 29.845 30.300 -0.038 0.000 0.861 33 R HN 0.374 nan 8.270 nan 0.000 0.440 34 K N 0.133 120.561 120.400 0.047 0.000 2.026 34 K HA -0.128 4.190 4.320 -0.004 0.000 0.208 34 K C 1.987 178.625 176.600 0.064 0.000 1.048 34 K CA 1.844 58.182 56.287 0.085 0.000 0.929 34 K CB -0.086 32.512 32.500 0.164 0.000 0.713 34 K HN 0.322 nan 8.250 nan 0.000 0.439 35 E N 0.530 120.745 120.200 0.025 0.000 2.150 35 E HA -0.168 4.179 4.350 -0.004 0.000 0.193 35 E C 1.981 178.559 176.600 -0.036 0.000 0.985 35 E CA 0.722 57.122 56.400 0.000 0.000 0.814 35 E CB -0.030 29.648 29.700 -0.037 0.000 0.752 35 E HN 0.103 nan 8.360 nan 0.000 0.466 36 L N 1.037 122.205 121.223 -0.092 0.000 2.042 36 L HA -0.193 4.145 4.340 -0.004 0.000 0.210 36 L C 2.368 179.221 176.870 -0.028 0.000 1.076 36 L CA 1.652 56.440 54.840 -0.087 0.000 0.749 36 L CB -0.426 41.557 42.059 -0.128 0.000 0.893 36 L HN 0.000 nan 8.230 nan 0.000 0.432 37 R N -0.821 119.681 120.500 0.003 0.000 2.081 37 R HA -0.112 4.226 4.340 -0.004 0.000 0.235 37 R C 2.309 178.697 176.300 0.147 0.000 1.131 37 R CA 1.404 57.535 56.100 0.052 0.000 0.960 37 R CB -0.424 29.917 30.300 0.067 0.000 0.856 37 R HN 0.333 nan 8.270 nan 0.000 0.436 38 I N 0.377 121.028 120.570 0.135 0.000 2.252 38 I HA -0.232 3.935 4.170 -0.004 0.000 0.245 38 I C 2.569 178.782 176.117 0.159 0.000 1.102 38 I CA 1.070 62.472 61.300 0.169 0.000 1.385 38 I CB -0.334 37.730 38.000 0.106 0.000 1.064 38 I HN 0.181 nan 8.210 nan 0.000 0.414 39 A N 0.527 123.400 122.820 0.087 0.000 1.908 39 A HA -0.252 4.065 4.320 -0.004 0.000 0.218 39 A C 2.160 179.777 177.584 0.056 0.000 1.181 39 A CA 1.805 53.882 52.037 0.066 0.000 0.627 39 A CB -0.641 18.374 19.000 0.025 0.000 0.818 39 A HN 0.448 nan 8.150 nan 0.000 0.445 40 E N -1.153 119.053 120.200 0.011 0.000 2.160 40 E HA -0.239 4.108 4.350 -0.004 0.000 0.195 40 E C 1.746 178.286 176.600 -0.100 0.000 0.991 40 E CA 1.480 57.841 56.400 -0.064 0.000 0.810 40 E CB -0.282 29.336 29.700 -0.137 0.000 0.742 40 E HN 0.845 nan 8.360 nan 0.000 0.466 41 H N -0.018 119.077 119.070 0.042 0.000 2.462 41 H HA 0.009 4.563 4.556 -0.004 0.000 0.292 41 H C 1.362 176.756 175.328 0.110 0.000 1.049 41 H CA 0.838 56.923 56.048 0.061 0.000 1.334 41 H CB 0.361 30.156 29.762 0.054 0.000 1.404 41 H HN -0.002 nan 8.280 nan 0.000 0.544 42 E N -0.116 120.215 120.200 0.217 0.000 2.463 42 E HA 0.117 4.465 4.350 -0.004 0.000 0.193 42 E C -0.177 176.536 176.600 0.189 0.000 1.041 42 E CA 0.208 56.787 56.400 0.298 0.000 0.879 42 E CB 0.494 30.344 29.700 0.250 0.000 0.997 42 E HN 0.514 nan 8.360 nan 0.000 0.478 43 M N 1.514 121.151 119.600 0.061 0.000 2.746 43 M HA 0.183 4.661 4.480 -0.004 0.000 0.209 43 M C -1.951 174.307 176.300 -0.070 0.000 1.077 43 M CA -1.395 53.889 55.300 -0.027 0.000 0.695 43 M CB 1.583 34.186 32.600 0.004 0.000 1.416 43 M HN -0.231 nan 8.290 nan 0.000 0.459 44 P HA -0.047 nan 4.420 nan 0.000 0.226 44 P C 1.320 178.477 177.300 -0.240 0.000 1.153 44 P CA 1.138 64.134 63.100 -0.174 0.000 0.777 44 P CB 0.213 31.804 31.700 -0.182 0.000 0.794 45 G N 1.019 109.661 108.800 -0.264 0.000 2.433 45 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.216 45 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.216 45 G C 1.659 176.544 174.900 -0.024 0.000 1.186 45 G CA 0.448 45.475 45.100 -0.121 0.000 0.779 45 G HN 0.212 nan 8.290 nan 0.000 0.543 46 L N 0.004 121.227 121.223 0.001 0.000 2.056 46 L HA -0.053 4.285 4.340 -0.004 0.000 0.207 46 L C 3.085 179.947 176.870 -0.014 0.000 1.078 46 L CA 0.704 55.550 54.840 0.008 0.000 0.749 46 L CB -0.350 41.718 42.059 0.015 0.000 0.901 46 L HN 0.155 nan 8.230 nan 0.000 0.433 47 M N -0.822 118.755 119.600 -0.040 0.000 2.175 47 M HA -0.155 4.322 4.480 -0.004 0.000 0.264 47 M C 2.580 178.862 176.300 -0.030 0.000 1.063 47 M CA 1.513 56.785 55.300 -0.047 0.000 1.119 47 M CB -1.418 31.139 32.600 -0.072 0.000 1.377 47 M HN 0.194 nan 8.290 nan 0.000 0.415 48 S N 0.444 116.122 115.700 -0.038 0.000 2.383 48 S HA -0.040 4.427 4.470 -0.004 0.000 0.227 48 S C 1.982 176.593 174.600 0.020 0.000 1.026 48 S CA 0.840 59.025 58.200 -0.025 0.000 0.981 48 S CB -0.086 63.083 63.200 -0.053 0.000 0.818 48 S HN 0.455 nan 8.310 nan 0.000 0.472 49 L N 0.597 121.850 121.223 0.051 0.000 2.156 49 L HA 0.041 4.378 4.340 -0.004 0.000 0.208 49 L C 2.914 179.877 176.870 0.154 0.000 1.095 49 L CA 0.930 55.860 54.840 0.149 0.000 0.770 49 L CB -0.385 41.751 42.059 0.128 0.000 0.914 49 L HN 0.236 nan 8.230 nan 0.000 0.439 50 R N -0.072 120.468 120.500 0.067 0.000 2.073 50 R HA -0.144 4.193 4.340 -0.004 0.000 0.234 50 R C 2.464 178.799 176.300 0.057 0.000 1.134 50 R CA 1.461 57.592 56.100 0.051 0.000 0.952 50 R CB -0.263 30.040 30.300 0.005 0.000 0.850 50 R HN 0.334 nan 8.270 nan 0.000 0.433 51 R N 0.276 120.793 120.500 0.028 0.000 2.075 51 R HA -0.151 4.186 4.340 -0.004 0.000 0.232 51 R C 2.309 178.606 176.300 -0.005 0.000 1.126 51 R CA 1.461 57.564 56.100 0.007 0.000 0.963 51 R CB -0.221 30.073 30.300 -0.010 0.000 0.858 51 R HN 0.370 nan 8.270 nan 0.000 0.435 52 E N -0.049 120.143 120.200 -0.013 0.000 2.077 52 E HA -0.192 4.155 4.350 -0.004 0.000 0.193 52 E C 0.661 177.130 176.600 -0.219 0.000 0.989 52 E CA 1.225 57.543 56.400 -0.137 0.000 0.800 52 E CB 0.123 29.709 29.700 -0.190 0.000 0.746 52 E HN 0.380 nan 8.360 nan 0.000 0.452 53 Y N -0.897 119.406 120.300 0.005 0.000 2.531 53 Y HA 0.398 4.945 4.550 -0.004 0.000 0.249 53 Y C 1.652 177.558 175.900 0.009 0.000 1.168 53 Y CA 0.124 58.231 58.100 0.012 0.000 1.226 53 Y CB 0.438 38.907 38.460 0.015 0.000 1.177 53 Y HN 0.149 nan 8.280 nan 0.000 0.527 54 A N 0.448 123.338 122.820 0.117 0.000 1.896 54 A HA -0.305 4.012 4.320 -0.004 0.000 0.220 54 A C 2.144 179.765 177.584 0.062 0.000 1.206 54 A CA 2.471 54.550 52.037 0.070 0.000 0.647 54 A CB -0.438 18.584 19.000 0.037 0.000 0.828 54 A HN 0.505 nan 8.150 nan 0.000 0.455 55 E N -0.850 119.378 120.200 0.047 0.000 2.072 55 E HA -0.064 4.284 4.350 -0.004 0.000 0.190 55 E C 2.028 178.663 176.600 0.058 0.000 0.982 55 E CA 1.036 57.459 56.400 0.038 0.000 0.803 55 E CB -0.054 29.657 29.700 0.017 0.000 0.755 55 E HN 0.391 nan 8.360 nan 0.000 0.453 56 V N 0.816 120.781 119.914 0.086 0.000 2.427 56 V HA -0.207 3.910 4.120 -0.004 0.000 0.248 56 V C 0.529 176.699 176.094 0.127 0.000 1.051 56 V CA 1.026 63.398 62.300 0.119 0.000 1.048 56 V CB -0.335 31.608 31.823 0.201 0.000 0.666 56 V HN 0.392 nan 8.190 nan 0.000 0.456 57 Q N -1.671 118.207 119.800 0.131 0.000 2.459 57 Q HA -0.191 4.147 4.340 -0.004 0.000 0.322 57 Q C -1.479 174.583 176.000 0.104 0.000 1.427 57 Q CA 1.062 56.922 55.803 0.095 0.000 0.861 57 Q CB -1.696 27.084 28.738 0.069 0.000 1.137 57 Q HN 0.518 nan 8.270 nan 0.000 0.394 58 P HA -0.100 nan 4.420 nan 0.000 0.223 58 P C 1.096 178.495 177.300 0.166 0.000 1.151 58 P CA 0.816 63.986 63.100 0.117 0.000 0.787 58 P CB 0.202 31.900 31.700 -0.003 0.000 0.788 59 L N -0.947 120.298 121.223 0.035 0.000 2.653 59 L HA 0.208 4.546 4.340 -0.004 0.000 0.231 59 L C 1.253 178.044 176.870 -0.133 0.000 1.153 59 L CA -0.383 54.384 54.840 -0.121 0.000 0.933 59 L CB -0.356 41.566 42.059 -0.228 0.000 1.175 59 L HN -0.121 nan 8.230 nan 0.000 0.473 60 K N 1.082 121.513 120.400 0.052 0.000 2.511 60 K HA 0.088 4.405 4.320 -0.004 0.000 0.280 60 K C 1.228 177.928 176.600 0.167 0.000 1.008 60 K CA 1.110 57.440 56.287 0.072 0.000 1.050 60 K CB 0.285 32.847 32.500 0.102 0.000 0.889 60 K HN 0.274 nan 8.250 nan 0.000 0.484 61 G N 1.916 110.744 108.800 0.047 0.000 2.225 61 G HA2 -0.300 3.657 3.960 -0.004 0.000 0.254 61 G HA3 -0.300 3.657 3.960 -0.004 0.000 0.254 61 G C 0.111 174.889 174.900 -0.203 0.000 0.988 61 G CA 0.114 45.280 45.100 0.111 0.000 0.625 61 G HN 0.926 nan 8.290 nan 0.000 0.527 62 A N 0.243 122.604 122.820 -0.764 0.000 2.425 62 A HA 0.722 5.040 4.320 -0.004 0.000 0.249 62 A C 0.687 177.860 177.584 -0.686 0.000 1.084 62 A CA 0.251 51.510 52.037 -1.296 0.000 0.781 62 A CB 0.280 18.423 19.000 -1.427 0.000 1.019 62 A HN 0.496 nan 8.150 nan 0.000 0.490 63 R N 2.348 122.396 120.500 -0.753 0.000 2.415 63 R HA 0.332 4.669 4.340 -0.004 0.000 0.292 63 R C -1.347 174.585 176.300 -0.613 0.000 1.295 63 R CA -0.109 55.426 56.100 -0.941 0.000 1.137 63 R CB 0.956 30.252 30.300 -1.674 0.000 1.135 63 R HN 0.704 nan 8.270 nan 0.000 0.560 64 I N 1.586 122.087 120.570 -0.114 0.000 2.325 64 I HA 0.157 4.324 4.170 -0.004 0.000 0.291 64 I C 0.288 176.550 176.117 0.242 0.000 1.019 64 I CA -0.162 61.132 61.300 -0.011 0.000 1.302 64 I CB 1.662 39.645 38.000 -0.028 0.000 1.401 64 I HN 0.304 nan 8.210 nan 0.000 0.485 65 S N 4.557 120.331 115.700 0.124 0.000 2.452 65 S HA 0.492 4.960 4.470 -0.004 0.000 0.284 65 S C 0.326 174.744 174.600 -0.304 0.000 1.171 65 S CA -0.599 57.627 58.200 0.044 0.000 1.064 65 S CB 1.224 64.487 63.200 0.106 0.000 0.967 65 S HN 0.812 nan 8.310 nan 0.000 0.484 66 G N 1.483 109.851 108.800 -0.720 0.000 2.422 66 G HA2 0.490 4.448 3.960 -0.004 0.000 0.317 66 G HA3 0.490 4.448 3.960 -0.004 0.000 0.317 66 G C -0.720 173.277 174.900 -1.505 0.000 1.210 66 G CA -0.445 43.661 45.100 -1.656 0.000 0.930 66 G HN 0.564 nan 8.290 nan 0.000 0.468 67 S N 2.566 117.735 115.700 -0.884 0.000 2.601 67 S HA 0.708 5.175 4.470 -0.004 0.000 0.312 67 S C -0.745 173.639 174.600 -0.361 0.000 1.107 67 S CA -0.627 57.236 58.200 -0.561 0.000 1.129 67 S CB -0.041 62.967 63.200 -0.320 0.000 0.982 67 S HN 0.584 nan 8.310 nan 0.000 0.469 68 L N 4.979 126.083 121.223 -0.198 0.000 2.705 68 L HA 0.330 4.667 4.340 -0.004 0.000 0.260 68 L C -0.863 176.148 176.870 0.235 0.000 0.921 68 L CA -0.776 54.088 54.840 0.040 0.000 0.948 68 L CB 1.305 43.531 42.059 0.279 0.000 1.427 68 L HN 0.723 nan 8.230 nan 0.000 0.432 69 H N 4.268 123.474 119.070 0.228 0.000 3.167 69 H HA -0.168 4.385 4.556 -0.004 0.000 0.263 69 H C 0.304 175.753 175.328 0.201 0.000 0.830 69 H CA 0.510 56.669 56.048 0.184 0.000 1.436 69 H CB 0.225 30.073 29.762 0.144 0.000 1.325 69 H HN 0.425 nan 8.280 nan 0.000 0.520 70 M N 4.717 124.484 119.600 0.280 0.000 3.237 70 M HA 0.056 4.533 4.480 -0.004 0.000 0.266 70 M C 0.017 176.372 176.300 0.091 0.000 1.456 70 M CA -0.218 55.182 55.300 0.166 0.000 1.593 70 M CB -0.659 32.044 32.600 0.172 0.000 1.129 70 M HN 0.607 nan 8.290 nan 0.000 0.547 71 T N -1.442 113.161 114.554 0.081 0.000 2.922 71 T HA 0.478 4.826 4.350 -0.004 0.000 0.281 71 T C 1.109 175.776 174.700 -0.055 0.000 1.005 71 T CA -0.903 61.221 62.100 0.040 0.000 0.982 71 T CB 0.793 69.720 68.868 0.098 0.000 1.158 71 T HN 0.111 nan 8.240 nan 0.000 0.566 72 V N 1.215 121.073 119.914 -0.094 0.000 2.332 72 V HA -0.196 3.922 4.120 -0.004 0.000 0.248 72 V C 2.912 178.974 176.094 -0.054 0.000 1.055 72 V CA 2.049 64.260 62.300 -0.148 0.000 1.038 72 V CB -1.136 30.602 31.823 -0.141 0.000 0.651 72 V HN 0.802 nan 8.190 nan 0.000 0.450 73 Q N -0.349 119.480 119.800 0.048 0.000 2.079 73 Q HA -0.142 4.195 4.340 -0.004 0.000 0.200 73 Q C 2.350 178.510 176.000 0.267 0.000 0.974 73 Q CA 2.181 58.086 55.803 0.169 0.000 0.840 73 Q CB -0.761 28.090 28.738 0.189 0.000 0.898 73 Q HN 0.609 nan 8.270 nan 0.000 0.430 74 T N 0.474 115.142 114.554 0.190 0.000 2.821 74 T HA -0.122 4.226 4.350 -0.004 0.000 0.267 74 T C 1.842 176.315 174.700 -0.377 0.000 1.046 74 T CA 1.085 63.096 62.100 -0.149 0.000 1.139 74 T CB -0.421 68.389 68.868 -0.097 0.000 0.871 74 T HN 0.417 nan 8.240 nan 0.000 0.454 75 A N 1.060 123.709 122.820 -0.285 0.000 1.917 75 A HA -0.107 4.211 4.320 -0.004 0.000 0.219 75 A C 2.547 179.962 177.584 -0.281 0.000 1.182 75 A CA 1.659 53.501 52.037 -0.326 0.000 0.633 75 A CB -1.025 17.817 19.000 -0.262 0.000 0.819 75 A HN 0.386 nan 8.150 nan 0.000 0.448 76 V N -0.353 119.453 119.914 -0.179 0.000 2.453 76 V HA -0.185 3.933 4.120 -0.004 0.000 0.247 76 V C 2.444 178.443 176.094 -0.158 0.000 1.048 76 V CA 1.689 63.912 62.300 -0.127 0.000 1.049 76 V CB -0.829 30.966 31.823 -0.047 0.000 0.672 76 V HN 0.606 nan 8.190 nan 0.000 0.457 77 L N 0.415 121.509 121.223 -0.216 0.000 1.989 77 L HA -0.166 4.171 4.340 -0.004 0.000 0.211 77 L C 2.227 178.873 176.870 -0.373 0.000 1.071 77 L CA 2.008 56.648 54.840 -0.333 0.000 0.749 77 L CB -0.593 41.033 42.059 -0.721 0.000 0.890 77 L HN 0.207 nan 8.230 nan 0.000 0.431 78 I N -0.218 120.025 120.570 -0.545 0.000 2.151 78 I HA -0.341 3.826 4.170 -0.004 0.000 0.243 78 I C 2.293 178.229 176.117 -0.302 0.000 1.080 78 I CA 1.921 62.887 61.300 -0.558 0.000 1.339 78 I CB -0.426 37.115 38.000 -0.764 0.000 1.039 78 I HN 0.404 nan 8.210 nan 0.000 0.409 79 E N -0.334 119.710 120.200 -0.259 0.000 2.482 79 E HA -0.101 4.247 4.350 -0.004 0.000 0.196 79 E C 1.896 178.415 176.600 -0.136 0.000 1.047 79 E CA 0.933 57.224 56.400 -0.181 0.000 0.869 79 E CB 0.039 29.634 29.700 -0.175 0.000 0.836 79 E HN 0.502 nan 8.360 nan 0.000 0.520 80 T N 1.003 115.474 114.554 -0.139 0.000 2.894 80 T HA 0.004 4.352 4.350 -0.004 0.000 0.258 80 T C 1.932 176.577 174.700 -0.091 0.000 1.043 80 T CA 0.399 62.442 62.100 -0.095 0.000 1.141 80 T CB 0.013 68.833 68.868 -0.080 0.000 0.873 80 T HN 0.082 nan 8.240 nan 0.000 0.449 81 L N 1.502 122.656 121.223 -0.116 0.000 2.012 81 L HA -0.138 4.200 4.340 -0.004 0.000 0.210 81 L C 3.137 179.957 176.870 -0.083 0.000 1.073 81 L CA 1.800 56.581 54.840 -0.099 0.000 0.748 81 L CB -1.317 40.694 42.059 -0.080 0.000 0.891 81 L HN 0.441 nan 8.230 nan 0.000 0.431 82 T N -2.368 112.137 114.554 -0.082 0.000 2.788 82 T HA -0.130 4.217 4.350 -0.004 0.000 0.268 82 T C 1.972 176.645 174.700 -0.046 0.000 1.044 82 T CA 0.921 62.986 62.100 -0.058 0.000 1.139 82 T CB -0.464 68.367 68.868 -0.061 0.000 0.867 82 T HN 0.307 nan 8.240 nan 0.000 0.454 83 A N 1.692 124.483 122.820 -0.049 0.000 1.986 83 A HA 0.128 4.446 4.320 -0.004 0.000 0.220 83 A C 2.334 179.914 177.584 -0.007 0.000 1.171 83 A CA 1.361 53.383 52.037 -0.025 0.000 0.640 83 A CB -0.852 18.132 19.000 -0.027 0.000 0.811 83 A HN 0.608 nan 8.150 nan 0.000 0.451 84 L N -1.840 119.370 121.223 -0.021 0.000 2.591 84 L HA 0.228 4.565 4.340 -0.004 0.000 0.228 84 L C 1.625 178.483 176.870 -0.019 0.000 1.133 84 L CA 0.568 55.402 54.840 -0.011 0.000 0.880 84 L CB -0.150 41.877 42.059 -0.052 0.000 1.033 84 L HN 0.610 nan 8.230 nan 0.000 0.450 85 G N -0.193 108.590 108.800 -0.028 0.000 2.184 85 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.206 85 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.206 85 G C 0.412 175.274 174.900 -0.063 0.000 0.995 85 G CA -0.112 44.973 45.100 -0.025 0.000 0.651 85 G HN 0.433 nan 8.290 nan 0.000 0.511 86 A N 0.106 122.864 122.820 -0.104 0.000 2.386 86 A HA 0.652 4.970 4.320 -0.004 0.000 0.248 86 A C 0.382 177.938 177.584 -0.047 0.000 1.082 86 A CA 0.366 52.317 52.037 -0.143 0.000 0.789 86 A CB 0.354 19.248 19.000 -0.177 0.000 1.025 86 A HN 0.477 nan 8.150 nan 0.000 0.490 87 E N -0.799 119.393 120.200 -0.012 0.000 2.248 87 E HA 0.517 4.864 4.350 -0.004 0.000 0.272 87 E C -0.520 176.266 176.600 0.310 0.000 1.008 87 E CA -0.591 55.906 56.400 0.161 0.000 0.856 87 E CB 1.841 31.718 29.700 0.294 0.000 1.120 87 E HN 0.698 nan 8.360 nan 0.000 0.397 88 V N -0.512 119.604 119.914 0.338 0.000 3.114 88 V HA 0.699 4.817 4.120 -0.004 0.000 0.308 88 V C -1.238 174.934 176.094 0.131 0.000 1.168 88 V CA -0.919 61.592 62.300 0.353 0.000 1.015 88 V CB 2.168 34.188 31.823 0.328 0.000 1.050 88 V HN 0.635 nan 8.190 nan 0.000 0.433 89 R N 2.906 123.477 120.500 0.118 0.000 2.574 89 R HA 0.522 4.859 4.340 -0.004 0.000 0.288 89 R C -1.825 174.569 176.300 0.158 0.000 1.004 89 R CA -0.450 55.629 56.100 -0.036 0.000 0.895 89 R CB 2.276 32.291 30.300 -0.475 0.000 1.191 89 R HN 0.883 nan 8.270 nan 0.000 0.444 90 W N 1.636 122.936 121.300 0.000 0.000 2.844 90 W HA 0.730 5.387 4.660 -0.004 0.000 0.340 90 W C -1.345 175.209 176.519 0.059 0.000 1.093 90 W CA -0.411 56.932 57.345 -0.002 0.000 1.212 90 W CB 2.358 31.787 29.460 -0.052 0.000 1.422 90 W HN 0.668 nan 8.180 nan 0.000 0.515 91 A N 2.013 124.751 122.820 -0.137 0.000 2.566 91 A HA 0.571 4.889 4.320 -0.004 0.000 0.292 91 A C -0.890 176.661 177.584 -0.055 0.000 1.112 91 A CA -0.473 51.546 52.037 -0.030 0.000 0.707 91 A CB 1.755 20.634 19.000 -0.201 0.000 1.302 91 A HN 0.387 nan 8.150 nan 0.000 0.409 92 S N -1.117 114.586 115.700 0.005 0.000 2.614 92 S HA 0.279 4.747 4.470 -0.004 0.000 0.265 92 S C 0.966 175.531 174.600 -0.058 0.000 1.303 92 S CA 0.105 58.328 58.200 0.038 0.000 1.000 92 S CB 0.244 63.500 63.200 0.093 0.000 0.935 92 S HN 1.628 nan 8.310 nan 0.000 0.551 93 C N 2.729 121.985 119.300 -0.073 0.000 2.778 93 C HA 0.550 5.008 4.460 -0.004 0.000 0.294 93 C C 0.298 175.329 174.990 0.069 0.000 1.331 93 C CA -0.989 58.040 59.018 0.019 0.000 1.741 93 C CB -2.015 25.647 27.740 -0.131 0.000 2.106 93 C HN 0.718 nan 8.230 nan 0.000 0.603 94 N N 0.861 119.630 118.700 0.114 0.000 2.331 94 N HA 0.334 5.071 4.740 -0.004 0.000 0.280 94 N C 0.611 176.087 175.510 -0.057 0.000 1.155 94 N CA -0.422 52.609 53.050 -0.032 0.000 0.822 94 N CB 1.694 40.224 38.487 0.071 0.000 1.619 94 N HN 0.351 nan 8.380 nan 0.000 0.476 95 I N -1.136 119.233 120.570 -0.334 0.000 2.756 95 I HA 0.031 4.199 4.170 -0.004 0.000 0.262 95 I C 0.129 176.068 176.117 -0.298 0.000 1.225 95 I CA 1.150 62.214 61.300 -0.393 0.000 1.472 95 I CB -0.226 37.393 38.000 -0.635 0.000 1.094 95 I HN 0.209 nan 8.210 nan 0.000 0.454 96 F N 1.038 120.999 119.950 0.017 0.000 2.706 96 F HA 0.230 4.754 4.527 -0.004 0.000 0.313 96 F C 2.317 178.149 175.800 0.052 0.000 1.096 96 F CA -0.201 57.821 58.000 0.036 0.000 1.219 96 F CB -0.287 38.730 39.000 0.027 0.000 1.051 96 F HN 0.110 nan 8.300 nan 0.000 0.568 97 S N -1.939 113.891 115.700 0.216 0.000 2.501 97 S HA 0.035 4.502 4.470 -0.004 0.000 0.220 97 S C 0.984 175.689 174.600 0.176 0.000 0.997 97 S CA 0.056 58.356 58.200 0.167 0.000 0.919 97 S CB -0.831 62.484 63.200 0.192 0.000 0.778 97 S HN 0.085 nan 8.310 nan 0.000 0.523 98 T N 3.255 117.921 114.554 0.185 0.000 2.946 98 T HA 0.110 4.458 4.350 -0.004 0.000 0.311 98 T C -0.255 174.548 174.700 0.172 0.000 1.063 98 T CA 0.404 62.609 62.100 0.174 0.000 1.139 98 T CB 0.399 69.370 68.868 0.170 0.000 0.994 98 T HN 0.433 nan 8.240 nan 0.000 0.547 99 Q N 2.040 121.931 119.800 0.153 0.000 2.394 99 Q HA 0.191 4.528 4.340 -0.004 0.000 0.259 99 Q C 0.286 176.412 176.000 0.210 0.000 1.021 99 Q CA -0.698 55.224 55.803 0.199 0.000 0.805 99 Q CB 1.261 30.116 28.738 0.195 0.000 1.226 99 Q HN 0.524 nan 8.270 nan 0.000 0.476 100 D N 1.354 121.903 120.400 0.249 0.000 2.158 100 D HA -0.223 4.414 4.640 -0.004 0.000 0.197 100 D C 1.713 178.125 176.300 0.187 0.000 0.995 100 D CA 1.550 55.679 54.000 0.215 0.000 0.846 100 D CB 0.165 41.093 40.800 0.215 0.000 0.941 100 D HN 0.672 nan 8.370 nan 0.000 0.456 101 H N 0.290 119.346 119.070 -0.023 0.000 2.395 101 H HA 0.185 4.738 4.556 -0.004 0.000 0.299 101 H C 1.933 177.169 175.328 -0.153 0.000 1.070 101 H CA 1.309 57.290 56.048 -0.111 0.000 1.356 101 H CB -0.832 28.718 29.762 -0.353 0.000 1.401 101 H HN 0.060 nan 8.280 nan 0.000 0.524 102 A N 1.964 124.443 122.820 -0.569 0.000 1.908 102 A HA -0.035 4.282 4.320 -0.004 0.000 0.218 102 A C 2.820 180.269 177.584 -0.223 0.000 1.181 102 A CA 2.296 54.076 52.037 -0.428 0.000 0.627 102 A CB -1.171 17.607 19.000 -0.370 0.000 0.818 102 A HN 0.631 nan 8.150 nan 0.000 0.445 103 A N -0.168 122.585 122.820 -0.111 0.000 1.877 103 A HA 0.135 4.453 4.320 -0.004 0.000 0.216 103 A C 2.529 180.046 177.584 -0.111 0.000 1.186 103 A CA 2.246 54.245 52.037 -0.065 0.000 0.620 103 A CB -1.071 17.956 19.000 0.045 0.000 0.822 103 A HN 1.085 nan 8.150 nan 0.000 0.443 104 A N -0.191 122.576 122.820 -0.088 0.000 1.877 104 A HA 0.163 4.481 4.320 -0.004 0.000 0.216 104 A C 2.510 180.001 177.584 -0.156 0.000 1.186 104 A CA 2.128 54.096 52.037 -0.115 0.000 0.620 104 A CB -1.049 17.925 19.000 -0.044 0.000 0.822 104 A HN 1.104 nan 8.150 nan 0.000 0.443 105 A N -0.707 122.018 122.820 -0.159 0.000 1.972 105 A HA 0.025 4.343 4.320 -0.004 0.000 0.219 105 A C 2.193 179.661 177.584 -0.193 0.000 1.169 105 A CA 1.724 53.659 52.037 -0.171 0.000 0.635 105 A CB -0.768 18.117 19.000 -0.191 0.000 0.810 105 A HN 0.374 nan 8.150 nan 0.000 0.446 106 V N -0.659 119.127 119.914 -0.212 0.000 2.427 106 V HA -0.182 3.935 4.120 -0.004 0.000 0.248 106 V C 2.540 178.503 176.094 -0.218 0.000 1.051 106 V CA 1.818 63.982 62.300 -0.226 0.000 1.048 106 V CB -0.441 31.229 31.823 -0.256 0.000 0.666 106 V HN 0.377 nan 8.190 nan 0.000 0.456 107 V N -0.461 119.305 119.914 -0.247 0.000 2.323 107 V HA -0.174 3.944 4.120 -0.004 0.000 0.244 107 V C 2.398 178.324 176.094 -0.279 0.000 1.041 107 V CA 1.752 63.862 62.300 -0.317 0.000 1.025 107 V CB -0.197 31.309 31.823 -0.528 0.000 0.656 107 V HN 0.392 nan 8.190 nan 0.000 0.451 108 V N -0.214 119.551 119.914 -0.248 0.000 2.427 108 V HA 0.136 4.254 4.120 -0.004 0.000 0.248 108 V C 1.279 177.290 176.094 -0.138 0.000 1.051 108 V CA 1.301 63.494 62.300 -0.179 0.000 1.048 108 V CB -1.334 30.403 31.823 -0.144 0.000 0.666 108 V HN 0.822 nan 8.190 nan 0.000 0.456 109 G N -0.158 108.548 108.800 -0.156 0.000 2.781 109 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.683 109 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.683 109 G C -1.690 173.099 174.900 -0.185 0.000 1.390 109 G CA -0.181 44.823 45.100 -0.160 0.000 0.850 109 G HN 0.219 nan 8.290 nan 0.000 0.557 110 P HA 0.015 nan 4.420 nan 0.000 0.226 110 P C 0.779 177.825 177.300 -0.424 0.000 1.153 110 P CA 1.562 64.410 63.100 -0.418 0.000 0.777 110 P CB 0.051 31.368 31.700 -0.638 0.000 0.794 111 H N -2.266 116.780 119.070 -0.040 0.000 3.233 111 H HA 0.370 4.924 4.556 -0.004 0.000 0.263 111 H C 1.233 176.543 175.328 -0.030 0.000 1.168 111 H CA -0.114 55.917 56.048 -0.029 0.000 1.159 111 H CB 0.245 29.993 29.762 -0.023 0.000 1.593 111 H HN 0.044 nan 8.280 nan 0.000 0.580 112 G N 0.836 109.656 108.800 0.033 0.000 2.543 112 G HA2 0.425 4.382 3.960 -0.004 0.000 0.290 112 G HA3 0.425 4.382 3.960 -0.004 0.000 0.290 112 G C 0.060 174.957 174.900 -0.004 0.000 1.310 112 G CA 0.014 45.117 45.100 0.005 0.000 1.025 112 G HN 0.251 nan 8.290 nan 0.000 0.502 113 T N -3.325 111.220 114.554 -0.015 0.000 2.887 113 T HA 0.553 4.900 4.350 -0.004 0.000 0.292 113 T C -2.285 172.394 174.700 -0.035 0.000 1.087 113 T CA -1.457 60.634 62.100 -0.015 0.000 1.009 113 T CB 2.232 71.099 68.868 -0.000 0.000 1.203 113 T HN 0.124 nan 8.240 nan 0.000 0.518 114 P HA -0.037 nan 4.420 nan 0.000 0.216 114 P C 0.849 178.139 177.300 -0.017 0.000 1.150 114 P CA 1.006 64.081 63.100 -0.041 0.000 0.837 114 P CB 0.031 31.720 31.700 -0.019 0.000 0.786 115 D N -0.960 119.441 120.400 0.001 0.000 2.183 115 D HA -0.088 4.550 4.640 -0.004 0.000 0.203 115 D C 0.786 177.097 176.300 0.019 0.000 0.969 115 D CA 1.073 55.082 54.000 0.016 0.000 0.842 115 D CB -0.057 40.753 40.800 0.016 0.000 0.957 115 D HN 0.297 nan 8.370 nan 0.000 0.484 116 E N 0.788 120.992 120.200 0.006 0.000 3.108 116 E HA 0.189 4.536 4.350 -0.004 0.000 0.228 116 E C -2.664 173.930 176.600 -0.010 0.000 1.176 116 E CA -2.009 54.396 56.400 0.009 0.000 0.881 116 E CB 1.501 31.208 29.700 0.012 0.000 1.354 116 E HN -0.098 nan 8.360 nan 0.000 0.400 117 P HA 0.066 nan 4.420 nan 0.000 0.271 117 P C -0.610 176.663 177.300 -0.045 0.000 1.218 117 P CA -0.116 62.939 63.100 -0.074 0.000 0.780 117 P CB 0.878 32.481 31.700 -0.162 0.000 0.901 118 K N 1.068 121.436 120.400 -0.054 0.000 2.860 118 K HA 0.311 4.628 4.320 -0.004 0.000 0.204 118 K C 0.828 177.395 176.600 -0.054 0.000 1.127 118 K CA -0.325 55.944 56.287 -0.030 0.000 1.050 118 K CB 1.068 33.570 32.500 0.005 0.000 0.745 118 K HN 0.524 nan 8.250 nan 0.000 0.459 119 G N 0.810 109.554 108.800 -0.092 0.000 3.392 119 G HA2 0.543 4.500 3.960 -0.004 0.000 0.188 119 G HA3 0.543 4.500 3.960 -0.004 0.000 0.188 119 G C -0.328 174.517 174.900 -0.092 0.000 1.485 119 G CA -0.036 44.997 45.100 -0.111 0.000 0.943 119 G HN 0.061 nan 8.290 nan 0.000 0.627 120 V N -3.323 116.523 119.914 -0.114 0.000 3.114 120 V HA 0.712 4.830 4.120 -0.004 0.000 0.308 120 V C -3.066 172.969 176.094 -0.097 0.000 1.168 120 V CA -2.493 59.759 62.300 -0.080 0.000 1.015 120 V CB 1.904 33.691 31.823 -0.060 0.000 1.050 120 V HN 0.385 nan 8.190 nan 0.000 0.433 121 P HA 0.341 nan 4.420 nan 0.000 0.266 121 P C -0.849 176.338 177.300 -0.189 0.000 1.215 121 P CA 0.301 63.316 63.100 -0.143 0.000 0.763 121 P CB 0.785 32.456 31.700 -0.049 0.000 0.806 122 V N 5.380 125.066 119.914 -0.381 0.000 2.588 122 V HA 0.453 4.570 4.120 -0.004 0.000 0.304 122 V C -0.584 175.194 176.094 -0.527 0.000 1.042 122 V CA -0.347 61.814 62.300 -0.231 0.000 0.877 122 V CB 1.577 33.352 31.823 -0.080 0.000 0.996 122 V HN 0.298 nan 8.190 nan 0.000 0.425 123 F N 3.367 123.431 119.950 0.191 0.000 2.552 123 F HA 0.833 5.358 4.527 -0.004 0.000 0.369 123 F C 0.270 176.194 175.800 0.207 0.000 1.112 123 F CA -0.328 57.826 58.000 0.257 0.000 1.129 123 F CB 1.708 40.737 39.000 0.049 0.000 1.360 123 F HN 0.621 nan 8.300 nan 0.000 0.473 124 A N 2.870 125.951 122.820 0.436 0.000 2.573 124 A HA 0.724 5.041 4.320 -0.004 0.000 0.299 124 A C -2.067 175.792 177.584 0.458 0.000 1.060 124 A CA -0.837 51.333 52.037 0.222 0.000 0.736 124 A CB 0.588 19.699 19.000 0.185 0.000 1.280 124 A HN 0.773 nan 8.150 nan 0.000 0.401 125 W N 1.045 122.453 121.300 0.180 0.000 3.137 125 W HA 0.741 5.399 4.660 -0.004 0.000 0.324 125 W C -0.736 175.892 176.519 0.183 0.000 1.253 125 W CA -0.885 56.559 57.345 0.165 0.000 1.183 125 W CB 1.146 30.698 29.460 0.154 0.000 1.424 125 W HN 0.743 nan 8.180 nan 0.000 0.566 126 K N 1.575 122.189 120.400 0.358 0.000 2.322 126 K HA 0.463 4.780 4.320 -0.004 0.000 0.283 126 K C 0.788 177.604 176.600 0.360 0.000 1.042 126 K CA 0.785 57.244 56.287 0.286 0.000 0.958 126 K CB 0.395 33.050 32.500 0.259 0.000 0.984 126 K HN 1.333 nan 8.250 nan 0.000 0.473 127 G N 3.007 112.037 108.800 0.384 0.000 2.207 127 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.216 127 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.216 127 G C -0.492 174.592 174.900 0.307 0.000 1.053 127 G CA -0.310 45.065 45.100 0.458 0.000 0.764 127 G HN 0.693 nan 8.290 nan 0.000 0.495 128 E N 1.038 121.242 120.200 0.006 0.000 2.398 128 E HA 0.409 4.757 4.350 -0.004 0.000 0.263 128 E C 1.443 178.075 176.600 0.052 0.000 1.046 128 E CA 0.506 56.849 56.400 -0.094 0.000 0.908 128 E CB 0.644 30.120 29.700 -0.373 0.000 0.963 128 E HN 0.498 nan 8.360 nan 0.000 0.431 129 T N -0.446 114.196 114.554 0.147 0.000 2.788 129 T HA 0.113 4.460 4.350 -0.004 0.000 0.287 129 T C 1.385 176.151 174.700 0.110 0.000 1.007 129 T CA -0.587 61.587 62.100 0.125 0.000 1.005 129 T CB 0.472 69.437 68.868 0.162 0.000 1.012 129 T HN 0.414 nan 8.240 nan 0.000 0.530 130 L N 0.164 121.461 121.223 0.123 0.000 2.046 130 L HA -0.088 4.249 4.340 -0.004 0.000 0.208 130 L C 2.978 180.062 176.870 0.356 0.000 1.077 130 L CA 1.603 56.567 54.840 0.206 0.000 0.747 130 L CB -0.677 41.509 42.059 0.211 0.000 0.896 130 L HN 0.725 nan 8.230 nan 0.000 0.432 131 E N 0.227 120.596 120.200 0.282 0.000 2.077 131 E HA -0.212 4.135 4.350 -0.004 0.000 0.193 131 E C 2.095 178.900 176.600 0.341 0.000 0.989 131 E CA 1.169 57.749 56.400 0.300 0.000 0.800 131 E CB -0.075 29.742 29.700 0.195 0.000 0.746 131 E HN 0.444 nan 8.360 nan 0.000 0.452 132 E N -0.591 119.776 120.200 0.280 0.000 2.106 132 E HA -0.199 4.149 4.350 -0.004 0.000 0.192 132 E C 1.792 178.538 176.600 0.244 0.000 0.984 132 E CA 0.841 57.428 56.400 0.312 0.000 0.806 132 E CB -0.197 29.702 29.700 0.333 0.000 0.750 132 E HN 0.319 nan 8.360 nan 0.000 0.458 133 Y N -0.179 120.113 120.300 -0.013 0.000 2.128 133 Y HA -0.270 4.278 4.550 -0.004 0.000 0.284 133 Y C 1.604 177.375 175.900 -0.215 0.000 1.154 133 Y CA 1.755 59.725 58.100 -0.216 0.000 1.149 133 Y CB -0.343 37.909 38.460 -0.347 0.000 0.976 133 Y HN 0.067 nan 8.280 nan 0.000 0.505 134 W N -1.296 120.130 121.300 0.210 0.000 2.436 134 W HA -0.115 4.542 4.660 -0.004 0.000 0.284 134 W C 2.267 178.831 176.519 0.074 0.000 1.225 134 W CA 0.941 58.354 57.345 0.114 0.000 1.271 134 W CB -0.980 28.613 29.460 0.222 0.000 1.114 134 W HN 0.308 nan 8.180 nan 0.000 0.559 135 W N 1.301 122.701 121.300 0.167 0.000 2.335 135 W HA -0.272 4.386 4.660 -0.004 0.000 0.311 135 W C 2.361 178.865 176.519 -0.025 0.000 1.213 135 W CA 3.172 60.570 57.345 0.089 0.000 1.274 135 W CB -0.710 28.824 29.460 0.123 0.000 1.148 135 W HN -0.144 nan 8.180 nan 0.000 0.498 136 A N 0.770 123.624 122.820 0.057 0.000 1.902 136 A HA -0.090 4.228 4.320 -0.004 0.000 0.217 136 A C 2.101 179.431 177.584 -0.423 0.000 1.181 136 A CA 2.653 54.542 52.037 -0.248 0.000 0.623 136 A CB -1.587 17.397 19.000 -0.026 0.000 0.818 136 A HN 0.489 nan 8.150 nan 0.000 0.443 137 A N -0.389 122.177 122.820 -0.424 0.000 1.902 137 A HA -0.210 4.107 4.320 -0.004 0.000 0.217 137 A C 2.034 179.500 177.584 -0.198 0.000 1.181 137 A CA 1.907 53.723 52.037 -0.368 0.000 0.623 137 A CB -0.570 18.165 19.000 -0.440 0.000 0.818 137 A HN 0.675 nan 8.150 nan 0.000 0.443 138 E N -0.785 119.327 120.200 -0.146 0.000 2.110 138 E HA -0.220 4.128 4.350 -0.004 0.000 0.193 138 E C 2.148 178.547 176.600 -0.335 0.000 0.988 138 E CA 1.150 57.506 56.400 -0.073 0.000 0.804 138 E CB -0.091 29.604 29.700 -0.008 0.000 0.745 138 E HN 0.575 nan 8.360 nan 0.000 0.458 139 Q N 0.037 119.395 119.800 -0.737 0.000 2.124 139 Q HA -0.178 4.159 4.340 -0.004 0.000 0.202 139 Q C 2.133 177.617 176.000 -0.859 0.000 0.977 139 Q CA 1.207 56.355 55.803 -1.092 0.000 0.850 139 Q CB -0.364 27.128 28.738 -2.077 0.000 0.901 139 Q HN 0.436 nan 8.270 nan 0.000 0.429 140 M N -0.060 119.189 119.600 -0.584 0.000 2.296 140 M HA -0.079 4.399 4.480 -0.004 0.000 0.265 140 M C 1.437 177.622 176.300 -0.191 0.000 1.064 140 M CA 1.210 56.338 55.300 -0.287 0.000 1.109 140 M CB -0.171 32.321 32.600 -0.181 0.000 1.396 140 M HN 0.162 nan 8.290 nan 0.000 0.430 141 L N 0.147 121.306 121.223 -0.107 0.000 2.567 141 L HA 0.074 4.412 4.340 -0.004 0.000 0.225 141 L C -0.041 176.910 176.870 0.135 0.000 1.119 141 L CA 0.196 55.096 54.840 0.100 0.000 0.871 141 L CB 0.165 42.363 42.059 0.232 0.000 1.036 141 L HN 0.102 nan 8.230 nan 0.000 0.459 142 T N -0.434 114.079 114.554 -0.069 0.000 2.947 142 T HA 0.187 4.535 4.350 -0.004 0.000 0.337 142 T C -0.762 173.873 174.700 -0.108 0.000 1.139 142 T CA -0.462 61.586 62.100 -0.087 0.000 0.992 142 T CB 0.081 68.828 68.868 -0.202 0.000 1.043 142 T HN 0.015 nan 8.240 nan 0.000 0.498 143 W N 4.283 125.518 121.300 -0.109 0.000 2.184 143 W HA 0.282 4.939 4.660 -0.004 0.000 0.338 143 W C -0.921 175.557 176.519 -0.069 0.000 1.257 143 W CA -1.723 55.579 57.345 -0.072 0.000 1.243 143 W CB 0.331 29.754 29.460 -0.061 0.000 1.122 143 W HN 0.406 nan 8.180 nan 0.000 0.585 144 P HA -0.157 nan 4.420 nan 0.000 0.217 144 P C 0.102 177.439 177.300 0.061 0.000 1.151 144 P CA 1.421 64.548 63.100 0.045 0.000 0.828 144 P CB 0.230 31.953 31.700 0.038 0.000 0.788 145 D N 0.867 121.330 120.400 0.104 0.000 2.347 145 D HA 0.088 4.725 4.640 -0.004 0.000 0.235 145 D C -1.349 174.979 176.300 0.046 0.000 1.149 145 D CA -2.548 51.490 54.000 0.064 0.000 0.850 145 D CB 1.198 42.039 40.800 0.067 0.000 1.061 145 D HN 0.025 nan 8.370 nan 0.000 0.487 146 P HA -0.104 nan 4.420 nan 0.000 0.223 146 P C 0.302 177.594 177.300 -0.013 0.000 1.144 146 P CA 0.643 63.736 63.100 -0.011 0.000 0.783 146 P CB 0.565 32.249 31.700 -0.027 0.000 0.771 147 D N -0.125 120.272 120.400 -0.005 0.000 2.355 147 D HA 0.029 4.666 4.640 -0.004 0.000 0.218 147 D C 0.592 176.882 176.300 -0.017 0.000 1.004 147 D CA 0.784 54.778 54.000 -0.010 0.000 0.880 147 D CB 0.045 40.843 40.800 -0.005 0.000 0.911 147 D HN 0.282 nan 8.370 nan 0.000 0.528 148 K N 1.056 121.448 120.400 -0.013 0.000 2.842 148 K HA 0.244 4.562 4.320 -0.004 0.000 0.176 148 K C -2.630 173.917 176.600 -0.087 0.000 1.080 148 K CA -1.379 54.877 56.287 -0.052 0.000 0.954 148 K CB 2.328 34.810 32.500 -0.030 0.000 1.203 148 K HN -0.013 nan 8.250 nan 0.000 0.611 149 P HA 0.068 nan 4.420 nan 0.000 0.286 149 P C -0.287 176.782 177.300 -0.386 0.000 1.293 149 P CA -0.552 62.480 63.100 -0.113 0.000 0.770 149 P CB 0.468 32.124 31.700 -0.072 0.000 1.206 150 A N 1.127 123.695 122.820 -0.420 0.000 2.561 150 A HA 0.054 4.372 4.320 -0.004 0.000 0.234 150 A C 0.816 178.145 177.584 -0.424 0.000 1.055 150 A CA 0.432 52.080 52.037 -0.649 0.000 0.756 150 A CB -0.894 18.023 19.000 -0.138 0.000 0.986 150 A HN 0.745 nan 8.150 nan 0.000 0.505 151 N N 0.207 118.631 118.700 -0.460 0.000 2.159 151 N HA 0.249 4.987 4.740 -0.004 0.000 0.217 151 N C -0.360 175.024 175.510 -0.210 0.000 1.223 151 N CA 0.040 52.938 53.050 -0.254 0.000 0.896 151 N CB 0.278 38.701 38.487 -0.107 0.000 1.064 151 N HN 0.561 nan 8.380 nan 0.000 0.518 152 M N 0.311 119.733 119.600 -0.296 0.000 2.622 152 M HA 0.484 4.961 4.480 -0.004 0.000 0.276 152 M C -1.532 174.621 176.300 -0.245 0.000 1.265 152 M CA -0.669 54.480 55.300 -0.253 0.000 0.850 152 M CB 2.989 35.449 32.600 -0.233 0.000 1.720 152 M HN -0.174 nan 8.290 nan 0.000 0.465 153 I N 1.788 122.210 120.570 -0.246 0.000 2.569 153 I HA 0.524 4.692 4.170 -0.004 0.000 0.296 153 I C -1.346 174.675 176.117 -0.160 0.000 1.028 153 I CA -0.802 60.380 61.300 -0.196 0.000 1.082 153 I CB 2.458 40.345 38.000 -0.188 0.000 1.264 153 I HN 0.525 nan 8.210 nan 0.000 0.429 154 L N 5.489 126.598 121.223 -0.191 0.000 2.342 154 L HA 0.548 4.886 4.340 -0.004 0.000 0.276 154 L C -1.503 175.244 176.870 -0.205 0.000 0.997 154 L CA -0.193 54.553 54.840 -0.158 0.000 0.838 154 L CB 1.017 43.004 42.059 -0.121 0.000 1.224 154 L HN 0.517 nan 8.230 nan 0.000 0.416 155 D N 2.577 122.909 120.400 -0.114 0.000 2.419 155 D HA 0.410 5.047 4.640 -0.004 0.000 0.234 155 D C -1.628 174.624 176.300 -0.080 0.000 1.014 155 D CA -0.073 53.860 54.000 -0.112 0.000 0.919 155 D CB 2.461 43.228 40.800 -0.055 0.000 1.366 155 D HN 0.461 nan 8.370 nan 0.000 0.490 156 D N 0.542 120.875 120.400 -0.111 0.000 2.386 156 D HA 0.463 5.101 4.640 -0.004 0.000 0.247 156 D C 0.635 176.761 176.300 -0.290 0.000 1.336 156 D CA -0.037 53.884 54.000 -0.132 0.000 0.976 156 D CB 0.413 41.179 40.800 -0.057 0.000 1.257 156 D HN 0.540 nan 8.370 nan 0.000 0.570 157 G N 2.155 110.679 108.800 -0.460 0.000 2.213 157 G HA2 -0.031 3.926 3.960 -0.004 0.000 0.226 157 G HA3 -0.031 3.926 3.960 -0.004 0.000 0.226 157 G C 1.126 175.935 174.900 -0.152 0.000 0.992 157 G CA 0.543 45.182 45.100 -0.769 0.000 0.632 157 G HN 1.669 nan 8.290 nan 0.000 0.511 158 G N -0.237 108.541 108.800 -0.037 0.000 2.179 158 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.260 158 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.260 158 G C 0.748 175.771 174.900 0.205 0.000 0.977 158 G CA 1.101 46.262 45.100 0.102 0.000 0.641 158 G HN 0.662 nan 8.290 nan 0.000 0.533 159 D N 0.487 121.028 120.400 0.235 0.000 2.178 159 D HA 0.100 4.738 4.640 -0.004 0.000 0.201 159 D C 2.628 179.109 176.300 0.301 0.000 0.980 159 D CA 1.643 55.856 54.000 0.354 0.000 0.842 159 D CB -0.455 40.541 40.800 0.327 0.000 0.948 159 D HN 0.703 nan 8.370 nan 0.000 0.472 160 A N 0.124 123.023 122.820 0.133 0.000 1.898 160 A HA -0.130 4.187 4.320 -0.004 0.000 0.216 160 A C 2.356 180.011 177.584 0.119 0.000 1.181 160 A CA 1.876 53.963 52.037 0.083 0.000 0.620 160 A CB -0.814 18.167 19.000 -0.031 0.000 0.819 160 A HN 0.193 nan 8.150 nan 0.000 0.442 161 T N -0.259 114.375 114.554 0.133 0.000 2.746 161 T HA -0.170 4.178 4.350 -0.004 0.000 0.267 161 T C 1.951 176.721 174.700 0.116 0.000 1.039 161 T CA 1.686 63.876 62.100 0.151 0.000 1.142 161 T CB -0.285 68.688 68.868 0.175 0.000 0.866 161 T HN 0.494 nan 8.240 nan 0.000 0.444 162 M N 0.395 120.138 119.600 0.240 0.000 2.117 162 M HA -0.041 4.437 4.480 -0.004 0.000 0.262 162 M C 2.124 178.560 176.300 0.227 0.000 1.065 162 M CA 1.376 56.860 55.300 0.307 0.000 1.114 162 M CB -0.192 32.588 32.600 0.300 0.000 1.361 162 M HN 0.202 nan 8.290 nan 0.000 0.408 163 L N 0.038 121.400 121.223 0.232 0.000 2.017 163 L HA -0.132 4.206 4.340 -0.004 0.000 0.208 163 L C 2.118 178.702 176.870 -0.476 0.000 1.073 163 L CA 1.568 56.378 54.840 -0.051 0.000 0.745 163 L CB -0.770 41.282 42.059 -0.011 0.000 0.894 163 L HN 0.152 nan 8.230 nan 0.000 0.432 164 V N -0.213 119.581 119.914 -0.199 0.000 2.220 164 V HA -0.341 3.777 4.120 -0.004 0.000 0.246 164 V C 2.538 178.589 176.094 -0.072 0.000 1.049 164 V CA 2.312 64.601 62.300 -0.019 0.000 1.003 164 V CB -0.664 31.280 31.823 0.200 0.000 0.634 164 V HN 0.430 nan 8.190 nan 0.000 0.444 165 L N -0.786 120.344 121.223 -0.156 0.000 2.027 165 L HA -0.125 4.213 4.340 -0.004 0.000 0.206 165 L C 2.890 179.613 176.870 -0.245 0.000 1.074 165 L CA 1.375 56.035 54.840 -0.301 0.000 0.745 165 L CB -0.735 40.861 42.059 -0.770 0.000 0.898 165 L HN 0.244 nan 8.230 nan 0.000 0.433 166 R N 0.474 120.866 120.500 -0.180 0.000 2.081 166 R HA -0.090 4.247 4.340 -0.004 0.000 0.235 166 R C 2.310 178.218 176.300 -0.653 0.000 1.131 166 R CA 1.437 57.323 56.100 -0.356 0.000 0.960 166 R CB -1.321 28.928 30.300 -0.085 0.000 0.856 166 R HN 0.425 nan 8.270 nan 0.000 0.436 167 G N 1.314 109.810 108.800 -0.507 0.000 2.446 167 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.217 167 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.217 167 G C 1.550 176.397 174.900 -0.088 0.000 1.168 167 G CA 0.970 45.763 45.100 -0.512 0.000 0.771 167 G HN 0.331 nan 8.290 nan 0.000 0.551 168 M N 0.064 119.655 119.600 -0.015 0.000 2.086 168 M HA -0.087 4.391 4.480 -0.004 0.000 0.261 168 M C 2.632 178.899 176.300 -0.054 0.000 1.067 168 M CA 2.319 57.645 55.300 0.045 0.000 1.116 168 M CB -0.302 32.325 32.600 0.045 0.000 1.348 168 M HN 0.386 nan 8.290 nan 0.000 0.407 169 Q N -0.446 119.252 119.800 -0.171 0.000 2.062 169 Q HA -0.249 4.088 4.340 -0.004 0.000 0.209 169 Q C 1.749 177.675 176.000 -0.123 0.000 0.996 169 Q CA 2.443 58.135 55.803 -0.185 0.000 0.859 169 Q CB -0.425 28.146 28.738 -0.279 0.000 0.920 169 Q HN 0.692 nan 8.270 nan 0.000 0.415 170 Y N 1.022 121.254 120.300 -0.113 0.000 2.242 170 Y HA -0.120 4.427 4.550 -0.004 0.000 0.291 170 Y C 2.130 177.797 175.900 -0.388 0.000 1.137 170 Y CA 1.265 59.223 58.100 -0.236 0.000 1.181 170 Y CB -0.573 37.702 38.460 -0.308 0.000 0.989 170 Y HN 0.288 nan 8.280 nan 0.000 0.527 171 E N 0.328 120.433 120.200 -0.159 0.000 2.085 171 E HA -0.217 4.131 4.350 -0.004 0.000 0.194 171 E C 1.941 178.557 176.600 0.027 0.000 0.994 171 E CA 1.500 57.836 56.400 -0.107 0.000 0.801 171 E CB -0.185 29.601 29.700 0.144 0.000 0.743 171 E HN 0.478 nan 8.360 nan 0.000 0.453 172 K N 0.138 120.554 120.400 0.027 0.000 2.228 172 K HA 0.040 4.358 4.320 -0.004 0.000 0.202 172 K C 1.949 178.576 176.600 0.044 0.000 1.051 172 K CA 0.745 57.060 56.287 0.047 0.000 0.960 172 K CB 0.155 32.674 32.500 0.032 0.000 0.743 172 K HN 0.020 nan 8.250 nan 0.000 0.458 173 A N 0.614 123.451 122.820 0.030 0.000 2.167 173 A HA 0.117 4.434 4.320 -0.004 0.000 0.214 173 A C 1.596 179.203 177.584 0.039 0.000 1.151 173 A CA 0.990 53.051 52.037 0.040 0.000 0.735 173 A CB -0.492 18.546 19.000 0.063 0.000 0.802 173 A HN 0.405 nan 8.150 nan 0.000 0.467 174 G N -2.081 106.742 108.800 0.038 0.000 2.168 174 G HA2 -0.109 3.848 3.960 -0.004 0.000 0.263 174 G HA3 -0.109 3.848 3.960 -0.004 0.000 0.263 174 G C 0.237 175.215 174.900 0.131 0.000 0.977 174 G CA 0.693 45.891 45.100 0.163 0.000 0.659 174 G HN 1.652 nan 8.290 nan 0.000 0.533 175 V N -0.602 119.241 119.914 -0.119 0.000 3.048 175 V HA 0.648 4.766 4.120 -0.004 0.000 0.303 175 V C -0.461 175.438 176.094 -0.325 0.000 1.214 175 V CA -0.517 61.714 62.300 -0.115 0.000 0.984 175 V CB 2.378 34.194 31.823 -0.011 0.000 1.054 175 V HN 0.592 nan 8.190 nan 0.000 0.430 176 V N 7.862 127.571 119.914 -0.341 0.000 2.432 176 V HA 0.456 4.574 4.120 -0.004 0.000 0.275 176 V C -1.991 173.826 176.094 -0.462 0.000 1.043 176 V CA -1.339 60.612 62.300 -0.582 0.000 0.925 176 V CB 1.456 33.002 31.823 -0.462 0.000 0.985 176 V HN 0.868 nan 8.190 nan 0.000 0.466 177 P HA 0.262 nan 4.420 nan 0.000 0.271 177 P C -2.609 174.570 177.300 -0.202 0.000 1.218 177 P CA -1.461 61.475 63.100 -0.274 0.000 0.780 177 P CB 0.048 31.634 31.700 -0.191 0.000 0.901 178 P HA 0.080 nan 4.420 nan 0.000 0.269 178 P C -0.367 176.923 177.300 -0.017 0.000 1.215 178 P CA 0.023 63.085 63.100 -0.064 0.000 0.780 178 P CB 0.335 32.016 31.700 -0.030 0.000 0.898 179 A N 2.092 124.910 122.820 -0.004 0.000 2.316 179 A HA 0.252 4.570 4.320 -0.004 0.000 0.284 179 A C 0.380 178.013 177.584 0.082 0.000 1.115 179 A CA -0.589 51.498 52.037 0.085 0.000 0.812 179 A CB 0.049 19.089 19.000 0.065 0.000 1.064 179 A HN 0.544 nan 8.150 nan 0.000 0.489 180 E N 1.412 121.680 120.200 0.114 0.000 2.354 180 E HA 0.042 4.389 4.350 -0.004 0.000 0.269 180 E C 0.670 177.307 176.600 0.062 0.000 1.036 180 E CA 0.048 56.487 56.400 0.066 0.000 0.876 180 E CB 0.806 30.535 29.700 0.047 0.000 1.009 180 E HN 0.846 nan 8.360 nan 0.000 0.416 181 E N 2.797 123.020 120.200 0.039 0.000 2.208 181 E HA -0.276 4.071 4.350 -0.004 0.000 0.202 181 E C 0.549 177.169 176.600 0.034 0.000 1.014 181 E CA 1.775 58.195 56.400 0.033 0.000 0.819 181 E CB -0.097 29.616 29.700 0.022 0.000 0.735 181 E HN 0.557 nan 8.360 nan 0.000 0.469 182 D N 0.323 120.740 120.400 0.028 0.000 2.479 182 D HA 0.076 4.714 4.640 -0.004 0.000 0.218 182 D C -0.187 176.121 176.300 0.013 0.000 1.177 182 D CA -0.448 53.563 54.000 0.017 0.000 0.830 182 D CB -0.137 40.664 40.800 0.002 0.000 1.014 182 D HN -0.105 nan 8.370 nan 0.000 0.503 183 D N 2.396 122.820 120.400 0.041 0.000 2.400 183 D HA 0.133 4.771 4.640 -0.004 0.000 0.238 183 D C -2.094 174.255 176.300 0.082 0.000 1.157 183 D CA -0.816 53.220 54.000 0.060 0.000 0.889 183 D CB 0.887 41.817 40.800 0.216 0.000 1.199 183 D HN 0.063 nan 8.370 nan 0.000 0.436 184 P HA 0.061 nan 4.420 nan 0.000 0.269 184 P C 0.030 177.405 177.300 0.125 0.000 1.215 184 P CA -0.162 62.984 63.100 0.077 0.000 0.780 184 P CB 0.607 32.332 31.700 0.042 0.000 0.898 185 A N 2.304 125.179 122.820 0.092 0.000 1.948 185 A HA -0.258 4.060 4.320 -0.004 0.000 0.220 185 A C 2.075 179.733 177.584 0.122 0.000 1.177 185 A CA 1.903 53.998 52.037 0.097 0.000 0.636 185 A CB -1.103 17.947 19.000 0.083 0.000 0.815 185 A HN 0.699 nan 8.150 nan 0.000 0.449 186 E N -1.484 118.800 120.200 0.140 0.000 2.158 186 E HA -0.151 4.197 4.350 -0.004 0.000 0.191 186 E C 1.852 178.557 176.600 0.175 0.000 0.982 186 E CA 0.377 56.888 56.400 0.185 0.000 0.823 186 E CB -0.274 29.546 29.700 0.200 0.000 0.766 186 E HN 0.822 nan 8.360 nan 0.000 0.468 187 W N 2.167 123.452 121.300 -0.025 0.000 2.321 187 W HA -0.267 4.391 4.660 -0.004 0.000 0.306 187 W C 1.588 178.114 176.519 0.013 0.000 1.217 187 W CA 1.721 59.044 57.345 -0.036 0.000 1.257 187 W CB 0.036 29.460 29.460 -0.061 0.000 1.145 187 W HN 0.035 nan 8.180 nan 0.000 0.509 188 K N -0.201 120.223 120.400 0.040 0.000 2.057 188 K HA -0.187 4.131 4.320 -0.004 0.000 0.207 188 K C 1.766 178.295 176.600 -0.117 0.000 1.049 188 K CA 1.802 58.050 56.287 -0.066 0.000 0.931 188 K CB -0.880 31.631 32.500 0.018 0.000 0.714 188 K HN 0.038 nan 8.250 nan 0.000 0.440 189 V N 1.404 121.291 119.914 -0.045 0.000 2.295 189 V HA -0.254 3.863 4.120 -0.004 0.000 0.246 189 V C 2.038 178.000 176.094 -0.221 0.000 1.049 189 V CA 1.777 64.056 62.300 -0.035 0.000 1.024 189 V CB -0.537 31.372 31.823 0.143 0.000 0.648 189 V HN 0.215 nan 8.190 nan 0.000 0.447 190 F N 0.442 120.011 119.950 -0.636 0.000 2.069 190 F HA -0.204 4.321 4.527 -0.004 0.000 0.298 190 F C 2.095 177.466 175.800 -0.715 0.000 1.113 190 F CA 1.852 59.246 58.000 -1.010 0.000 1.214 190 F CB -0.337 37.954 39.000 -1.181 0.000 0.978 190 F HN 0.010 nan 8.300 nan 0.000 0.474 191 L N 0.130 120.948 121.223 -0.674 0.000 2.131 191 L HA -0.240 4.097 4.340 -0.004 0.000 0.210 191 L C 2.168 178.786 176.870 -0.420 0.000 1.092 191 L CA 1.088 55.541 54.840 -0.644 0.000 0.759 191 L CB -0.893 40.793 42.059 -0.622 0.000 0.903 191 L HN 0.199 nan 8.230 nan 0.000 0.435 192 N N 0.401 118.923 118.700 -0.297 0.000 2.166 192 N HA -0.202 4.535 4.740 -0.004 0.000 0.186 192 N C 1.855 177.284 175.510 -0.136 0.000 1.019 192 N CA 1.122 54.073 53.050 -0.164 0.000 0.856 192 N CB -0.369 38.069 38.487 -0.083 0.000 0.993 192 N HN 0.268 nan 8.380 nan 0.000 0.426 193 L N 0.672 121.783 121.223 -0.188 0.000 2.012 193 L HA -0.113 4.224 4.340 -0.004 0.000 0.210 193 L C 2.009 178.820 176.870 -0.099 0.000 1.073 193 L CA 1.236 56.011 54.840 -0.110 0.000 0.748 193 L CB -0.214 41.759 42.059 -0.144 0.000 0.891 193 L HN 0.110 nan 8.230 nan 0.000 0.431 194 L N -0.875 120.188 121.223 -0.267 0.000 2.109 194 L HA -0.169 4.169 4.340 -0.004 0.000 0.207 194 L C 2.791 179.666 176.870 0.008 0.000 1.086 194 L CA 1.103 55.855 54.840 -0.146 0.000 0.760 194 L CB -0.433 41.414 42.059 -0.353 0.000 0.910 194 L HN 0.266 nan 8.230 nan 0.000 0.437 195 R N -0.423 120.030 120.500 -0.079 0.000 2.075 195 R HA -0.130 4.207 4.340 -0.004 0.000 0.232 195 R C 2.259 178.604 176.300 0.076 0.000 1.126 195 R CA 1.857 57.959 56.100 0.003 0.000 0.963 195 R CB -0.146 30.111 30.300 -0.073 0.000 0.858 195 R HN 0.247 nan 8.270 nan 0.000 0.435 196 T N 0.294 114.871 114.554 0.039 0.000 2.746 196 T HA -0.162 4.185 4.350 -0.004 0.000 0.267 196 T C 1.704 176.449 174.700 0.074 0.000 1.039 196 T CA 1.595 63.724 62.100 0.049 0.000 1.142 196 T CB -0.230 68.662 68.868 0.040 0.000 0.866 196 T HN 0.179 nan 8.240 nan 0.000 0.444 197 R N 0.726 121.295 120.500 0.115 0.000 2.092 197 R HA 0.071 4.409 4.340 -0.004 0.000 0.231 197 R C 1.867 178.252 176.300 0.141 0.000 1.119 197 R CA 1.046 57.218 56.100 0.120 0.000 0.970 197 R CB -1.119 29.298 30.300 0.196 0.000 0.864 197 R HN 0.358 nan 8.270 nan 0.000 0.440 198 F N 1.717 121.695 119.950 0.047 0.000 2.408 198 F HA -0.047 4.478 4.527 -0.004 0.000 0.300 198 F C 1.364 177.170 175.800 0.010 0.000 1.090 198 F CA 1.396 59.420 58.000 0.041 0.000 1.427 198 F CB -0.019 39.013 39.000 0.053 0.000 1.070 198 F HN 0.188 nan 8.300 nan 0.000 0.549 199 E N -1.038 119.132 120.200 -0.051 0.000 2.150 199 E HA -0.148 4.200 4.350 -0.004 0.000 0.193 199 E C 1.833 178.343 176.600 -0.150 0.000 0.985 199 E CA 1.710 58.037 56.400 -0.122 0.000 0.814 199 E CB -0.132 29.544 29.700 -0.039 0.000 0.752 199 E HN 0.480 nan 8.360 nan 0.000 0.466 200 T N -2.777 111.710 114.554 -0.111 0.000 3.003 200 T HA 0.087 4.435 4.350 -0.004 0.000 0.261 200 T C 0.127 174.759 174.700 -0.113 0.000 1.003 200 T CA -0.358 61.684 62.100 -0.098 0.000 0.917 200 T CB 0.634 69.468 68.868 -0.058 0.000 1.084 200 T HN -0.161 nan 8.240 nan 0.000 0.522 201 D N 0.545 120.868 120.400 -0.128 0.000 2.470 201 D HA 0.280 4.918 4.640 -0.004 0.000 0.233 201 D C 0.295 176.546 176.300 -0.082 0.000 1.372 201 D CA -0.415 53.519 54.000 -0.110 0.000 0.994 201 D CB 1.717 42.447 40.800 -0.117 0.000 1.377 201 D HN -0.155 nan 8.370 nan 0.000 0.586 202 K N 1.389 121.728 120.400 -0.102 0.000 2.400 202 K HA 0.058 4.375 4.320 -0.004 0.000 0.194 202 K C 0.374 177.097 176.600 0.206 0.000 1.033 202 K CA 0.470 56.752 56.287 -0.009 0.000 1.021 202 K CB 0.762 33.198 32.500 -0.105 0.000 0.808 202 K HN 0.425 nan 8.250 nan 0.000 0.505 203 D N -0.518 119.930 120.400 0.079 0.000 2.636 203 D HA 0.017 4.655 4.640 -0.004 0.000 0.270 203 D C 1.111 177.403 176.300 -0.013 0.000 1.430 203 D CA -0.282 53.763 54.000 0.075 0.000 0.796 203 D CB 0.137 40.967 40.800 0.050 0.000 1.117 203 D HN -0.112 nan 8.370 nan 0.000 0.480 204 K N 0.413 120.737 120.400 -0.126 0.000 2.001 204 K HA -0.182 4.135 4.320 -0.004 0.000 0.214 204 K C 1.041 177.443 176.600 -0.330 0.000 1.050 204 K CA 1.812 57.876 56.287 -0.372 0.000 0.934 204 K CB -0.172 31.876 32.500 -0.752 0.000 0.718 204 K HN 0.215 nan 8.250 nan 0.000 0.443 205 W N 0.626 121.948 121.300 0.036 0.000 2.436 205 W HA -0.060 4.598 4.660 -0.004 0.000 0.284 205 W C 2.356 178.888 176.519 0.022 0.000 1.225 205 W CA 0.893 58.249 57.345 0.018 0.000 1.271 205 W CB -0.479 28.978 29.460 -0.005 0.000 1.114 205 W HN 0.120 nan 8.180 nan 0.000 0.559 206 T N 0.739 115.411 114.554 0.197 0.000 2.720 206 T HA -0.200 4.147 4.350 -0.004 0.000 0.268 206 T C 1.754 176.504 174.700 0.083 0.000 1.037 206 T CA 1.418 63.591 62.100 0.122 0.000 1.144 206 T CB -0.238 68.686 68.868 0.094 0.000 0.864 206 T HN 0.054 nan 8.240 nan 0.000 0.444 207 K N 0.780 121.204 120.400 0.041 0.000 2.057 207 K HA 0.057 4.375 4.320 -0.004 0.000 0.206 207 K C 2.307 178.919 176.600 0.020 0.000 1.050 207 K CA 0.971 57.266 56.287 0.013 0.000 0.935 207 K CB -0.535 31.948 32.500 -0.028 0.000 0.715 207 K HN 0.384 nan 8.250 nan 0.000 0.439 208 I N 1.372 121.961 120.570 0.031 0.000 2.163 208 I HA -0.284 3.884 4.170 -0.004 0.000 0.243 208 I C 2.589 178.761 176.117 0.093 0.000 1.085 208 I CA 1.296 62.629 61.300 0.055 0.000 1.347 208 I CB -0.470 37.602 38.000 0.120 0.000 1.044 208 I HN 0.082 nan 8.210 nan 0.000 0.408 209 A N -0.045 122.883 122.820 0.179 0.000 1.902 209 A HA -0.236 4.081 4.320 -0.004 0.000 0.217 209 A C 2.340 180.058 177.584 0.224 0.000 1.181 209 A CA 1.617 53.823 52.037 0.282 0.000 0.623 209 A CB -0.532 18.618 19.000 0.250 0.000 0.818 209 A HN 0.388 nan 8.150 nan 0.000 0.443 210 E N -0.339 119.936 120.200 0.124 0.000 2.153 210 E HA -0.136 4.212 4.350 -0.004 0.000 0.194 210 E C 2.220 178.854 176.600 0.057 0.000 0.988 210 E CA 1.245 57.697 56.400 0.086 0.000 0.811 210 E CB -0.089 29.642 29.700 0.052 0.000 0.746 210 E HN 0.563 nan 8.360 nan 0.000 0.466 211 S N -0.349 115.364 115.700 0.022 0.000 2.425 211 S HA -0.012 4.455 4.470 -0.004 0.000 0.225 211 S C 0.864 175.429 174.600 -0.058 0.000 1.024 211 S CA -0.001 58.186 58.200 -0.022 0.000 0.951 211 S CB 0.207 63.373 63.200 -0.057 0.000 0.796 211 S HN -0.038 nan 8.310 nan 0.000 0.498 212 V N 3.261 123.108 119.914 -0.113 0.000 2.493 212 V HA 0.070 4.188 4.120 -0.004 0.000 0.292 212 V C 0.887 176.857 176.094 -0.207 0.000 1.016 212 V CA 0.612 62.735 62.300 -0.295 0.000 1.097 212 V CB 0.769 32.166 31.823 -0.711 0.000 0.947 212 V HN 0.424 nan 8.190 nan 0.000 0.479 213 K N 3.227 123.557 120.400 -0.117 0.000 2.379 213 K HA 0.377 4.695 4.320 -0.004 0.000 0.194 213 K C 0.729 177.315 176.600 -0.024 0.000 1.031 213 K CA 0.545 56.827 56.287 -0.008 0.000 1.037 213 K CB 0.691 33.235 32.500 0.074 0.000 0.824 213 K HN 0.873 nan 8.250 nan 0.000 0.516 214 G N 0.244 108.950 108.800 -0.158 0.000 2.442 214 G HA2 0.333 4.290 3.960 -0.004 0.000 0.296 214 G HA3 0.333 4.290 3.960 -0.004 0.000 0.296 214 G C -2.183 172.602 174.900 -0.192 0.000 1.564 214 G CA -0.603 44.441 45.100 -0.093 0.000 0.828 214 G HN -0.089 nan 8.290 nan 0.000 0.571 215 V N 0.564 120.459 119.914 -0.031 0.000 2.735 215 V HA 0.904 5.021 4.120 -0.004 0.000 0.310 215 V C 0.001 176.100 176.094 0.009 0.000 1.061 215 V CA 0.131 62.412 62.300 -0.032 0.000 0.913 215 V CB 2.212 34.097 31.823 0.103 0.000 1.005 215 V HN 1.508 nan 8.190 nan 0.000 0.428 216 T N 2.491 117.034 114.554 -0.018 0.000 2.824 216 T HA 0.757 5.105 4.350 -0.004 0.000 0.280 216 T C -0.708 173.998 174.700 0.009 0.000 0.995 216 T CA -0.553 61.549 62.100 0.004 0.000 1.009 216 T CB 1.654 70.520 68.868 -0.004 0.000 0.955 216 T HN 0.793 nan 8.240 nan 0.000 0.452 217 E N 1.012 121.225 120.200 0.021 0.000 2.199 217 E HA 0.284 4.631 4.350 -0.004 0.000 0.265 217 E C 0.397 177.000 176.600 0.005 0.000 0.882 217 E CA -0.654 55.747 56.400 0.001 0.000 0.759 217 E CB 1.747 31.442 29.700 -0.008 0.000 1.148 217 E HN 0.717 nan 8.360 nan 0.000 0.412 218 E N 2.561 122.763 120.200 0.005 0.000 2.340 218 E HA 0.044 4.392 4.350 -0.004 0.000 0.194 218 E C -0.342 176.264 176.600 0.011 0.000 0.996 218 E CA 0.478 56.908 56.400 0.050 0.000 0.869 218 E CB 0.639 30.411 29.700 0.121 0.000 0.835 218 E HN 0.475 nan 8.360 nan 0.000 0.493 219 T N -1.283 113.235 114.554 -0.061 0.000 2.906 219 T HA 0.214 4.562 4.350 -0.004 0.000 0.295 219 T C 0.840 175.471 174.700 -0.115 0.000 1.061 219 T CA -0.302 61.746 62.100 -0.086 0.000 1.000 219 T CB 1.734 70.531 68.868 -0.117 0.000 1.103 219 T HN -0.095 nan 8.240 nan 0.000 0.486 220 T N 2.108 116.615 114.554 -0.079 0.000 2.653 220 T HA -0.153 4.194 4.350 -0.004 0.000 0.268 220 T C 1.972 176.608 174.700 -0.106 0.000 1.035 220 T CA 2.327 64.382 62.100 -0.074 0.000 1.154 220 T CB -0.660 68.189 68.868 -0.033 0.000 0.862 220 T HN 0.710 nan 8.240 nan 0.000 0.441 221 T N 1.121 115.601 114.554 -0.122 0.000 2.746 221 T HA -0.010 4.338 4.350 -0.004 0.000 0.267 221 T C 2.315 176.931 174.700 -0.140 0.000 1.039 221 T CA 1.294 63.330 62.100 -0.107 0.000 1.142 221 T CB -0.899 67.891 68.868 -0.129 0.000 0.866 221 T HN 0.572 nan 8.240 nan 0.000 0.444 222 G N 0.867 109.531 108.800 -0.227 0.000 2.418 222 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.217 222 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.217 222 G C 1.681 176.490 174.900 -0.152 0.000 1.158 222 G CA 0.802 45.809 45.100 -0.156 0.000 0.771 222 G HN 0.441 nan 8.290 nan 0.000 0.545 223 V N 0.757 120.539 119.914 -0.219 0.000 2.427 223 V HA -0.112 4.006 4.120 -0.004 0.000 0.248 223 V C 2.658 178.358 176.094 -0.657 0.000 1.051 223 V CA 1.521 63.588 62.300 -0.388 0.000 1.048 223 V CB -0.318 31.296 31.823 -0.348 0.000 0.666 223 V HN 0.380 nan 8.190 nan 0.000 0.456 224 L N 0.470 121.452 121.223 -0.401 0.000 2.042 224 L HA -0.158 4.180 4.340 -0.004 0.000 0.210 224 L C 2.494 179.265 176.870 -0.166 0.000 1.076 224 L CA 1.946 56.633 54.840 -0.255 0.000 0.749 224 L CB -0.603 41.414 42.059 -0.071 0.000 0.893 224 L HN 0.174 nan 8.230 nan 0.000 0.432 225 R N -0.971 119.443 120.500 -0.143 0.000 2.148 225 R HA -0.020 4.317 4.340 -0.004 0.000 0.223 225 R C 2.259 178.516 176.300 -0.072 0.000 1.088 225 R CA 1.262 57.275 56.100 -0.145 0.000 0.985 225 R CB -0.334 29.921 30.300 -0.076 0.000 0.880 225 R HN 0.397 nan 8.270 nan 0.000 0.451 226 L N -0.553 120.656 121.223 -0.024 0.000 2.027 226 L HA -0.176 4.162 4.340 -0.004 0.000 0.206 226 L C 2.019 178.975 176.870 0.143 0.000 1.074 226 L CA 1.169 56.069 54.840 0.099 0.000 0.745 226 L CB -0.441 41.621 42.059 0.006 0.000 0.898 226 L HN 0.159 nan 8.230 nan 0.000 0.433 227 Y N 0.424 120.747 120.300 0.037 0.000 2.224 227 Y HA -0.257 4.290 4.550 -0.004 0.000 0.289 227 Y C 2.712 178.603 175.900 -0.014 0.000 1.146 227 Y CA 0.769 58.874 58.100 0.009 0.000 1.182 227 Y CB -0.997 37.459 38.460 -0.008 0.000 0.983 227 Y HN 0.285 nan 8.280 nan 0.000 0.524 228 Q N -1.298 118.559 119.800 0.096 0.000 2.079 228 Q HA -0.158 4.180 4.340 -0.004 0.000 0.200 228 Q C 2.037 178.005 176.000 -0.054 0.000 0.974 228 Q CA 1.481 57.256 55.803 -0.046 0.000 0.840 228 Q CB -0.392 28.245 28.738 -0.168 0.000 0.898 228 Q HN 0.351 nan 8.270 nan 0.000 0.430 229 F N 0.553 120.507 119.950 0.006 0.000 2.102 229 F HA -0.176 4.349 4.527 -0.004 0.000 0.298 229 F C 2.387 178.173 175.800 -0.023 0.000 1.105 229 F CA 1.131 59.115 58.000 -0.027 0.000 1.239 229 F CB -0.849 38.117 39.000 -0.057 0.000 0.991 229 F HN 0.059 nan 8.300 nan 0.000 0.474 230 A N -0.141 122.799 122.820 0.202 0.000 1.902 230 A HA -0.071 4.247 4.320 -0.004 0.000 0.217 230 A C 2.419 180.044 177.584 0.068 0.000 1.181 230 A CA 1.839 53.943 52.037 0.112 0.000 0.623 230 A CB -1.318 17.752 19.000 0.116 0.000 0.818 230 A HN 0.305 nan 8.150 nan 0.000 0.443 231 A N -0.252 122.606 122.820 0.063 0.000 1.930 231 A HA 0.219 4.537 4.320 -0.004 0.000 0.217 231 A C 2.350 179.947 177.584 0.022 0.000 1.175 231 A CA 1.762 53.813 52.037 0.024 0.000 0.627 231 A CB -0.847 18.160 19.000 0.010 0.000 0.815 231 A HN 1.107 nan 8.150 nan 0.000 0.443 232 A N -1.565 121.278 122.820 0.038 0.000 2.209 232 A HA 0.358 4.676 4.320 -0.004 0.000 0.212 232 A C 1.854 179.461 177.584 0.038 0.000 1.158 232 A CA 1.325 53.385 52.037 0.037 0.000 0.742 232 A CB -1.102 17.929 19.000 0.051 0.000 0.790 232 A HN 1.930 nan 8.150 nan 0.000 0.472 233 G N -1.032 107.790 108.800 0.036 0.000 2.147 233 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.244 233 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.244 233 G C 0.142 175.047 174.900 0.008 0.000 1.005 233 G CA 0.526 45.637 45.100 0.019 0.000 0.713 233 G HN 0.442 nan 8.290 nan 0.000 0.515 234 D N -0.832 119.586 120.400 0.029 0.000 2.469 234 D HA 0.181 4.819 4.640 -0.004 0.000 0.215 234 D C 0.851 177.052 176.300 -0.165 0.000 1.154 234 D CA -0.309 53.682 54.000 -0.016 0.000 0.832 234 D CB 0.470 41.341 40.800 0.118 0.000 1.008 234 D HN 0.393 nan 8.370 nan 0.000 0.506 235 L N 1.334 122.477 121.223 -0.134 0.000 2.342 235 L HA 0.371 4.709 4.340 -0.004 0.000 0.285 235 L C 1.078 177.730 176.870 -0.364 0.000 1.095 235 L CA -0.141 54.531 54.840 -0.280 0.000 0.843 235 L CB 0.655 42.657 42.059 -0.095 0.000 1.201 235 L HN -0.085 nan 8.230 nan 0.000 0.445 236 A N 5.389 127.804 122.820 -0.674 0.000 2.169 236 A HA 0.268 4.585 4.320 -0.004 0.000 0.212 236 A C 0.117 177.508 177.584 -0.321 0.000 1.153 236 A CA 0.592 52.343 52.037 -0.478 0.000 0.756 236 A CB -0.617 18.130 19.000 -0.422 0.000 0.813 236 A HN 0.689 nan 8.150 nan 0.000 0.471 237 F N -4.553 115.395 119.950 -0.003 0.000 2.686 237 F HA 0.688 5.212 4.527 -0.004 0.000 0.311 237 F C -3.442 172.390 175.800 0.053 0.000 1.128 237 F CA -3.845 54.168 58.000 0.021 0.000 0.946 237 F CB 0.174 39.176 39.000 0.002 0.000 1.336 237 F HN -0.334 nan 8.300 nan 0.000 0.457 238 P HA 0.472 nan 4.420 nan 0.000 0.272 238 P C -1.174 176.290 177.300 0.274 0.000 1.223 238 P CA -0.062 63.215 63.100 0.295 0.000 0.784 238 P CB 0.987 32.812 31.700 0.209 0.000 0.923 239 A N 2.361 125.348 122.820 0.279 0.000 2.414 239 A HA 0.717 5.034 4.320 -0.004 0.000 0.306 239 A C -0.942 176.776 177.584 0.223 0.000 1.054 239 A CA -0.691 51.471 52.037 0.209 0.000 0.724 239 A CB 0.868 19.983 19.000 0.192 0.000 1.267 239 A HN 0.418 nan 8.150 nan 0.000 0.418 240 I N 2.199 122.843 120.570 0.123 0.000 2.362 240 I HA 0.223 4.391 4.170 -0.004 0.000 0.289 240 I C -0.164 176.017 176.117 0.107 0.000 0.994 240 I CA -0.794 60.591 61.300 0.141 0.000 1.158 240 I CB 1.769 39.813 38.000 0.072 0.000 1.315 240 I HN 0.697 nan 8.210 nan 0.000 0.451 241 N N 6.407 125.184 118.700 0.129 0.000 2.402 241 N HA 0.094 4.832 4.740 -0.004 0.000 0.259 241 N C 0.331 175.891 175.510 0.083 0.000 1.167 241 N CA 0.105 53.205 53.050 0.084 0.000 0.949 241 N CB 1.290 39.843 38.487 0.109 0.000 1.212 241 N HN 0.421 nan 8.380 nan 0.000 0.493 242 V N 3.628 123.579 119.914 0.061 0.000 2.725 242 V HA -0.090 4.028 4.120 -0.004 0.000 0.247 242 V C 2.317 178.446 176.094 0.058 0.000 1.058 242 V CA 0.752 63.092 62.300 0.065 0.000 1.080 242 V CB -0.777 31.089 31.823 0.072 0.000 0.713 242 V HN 0.756 nan 8.190 nan 0.000 0.465 243 N N 0.938 119.663 118.700 0.041 0.000 2.091 243 N HA -0.244 4.494 4.740 -0.004 0.000 0.193 243 N C 1.022 176.559 175.510 0.045 0.000 1.021 243 N CA 1.966 55.035 53.050 0.032 0.000 0.862 243 N CB -0.044 38.444 38.487 0.002 0.000 1.018 243 N HN 0.438 nan 8.380 nan 0.000 0.429 244 D N 0.328 120.764 120.400 0.061 0.000 2.328 244 D HA 0.087 4.724 4.640 -0.004 0.000 0.221 244 D C -0.060 176.291 176.300 0.085 0.000 1.072 244 D CA 0.045 54.093 54.000 0.079 0.000 0.850 244 D CB 0.132 40.996 40.800 0.107 0.000 0.922 244 D HN 0.047 nan 8.370 nan 0.000 0.516 245 S N 0.321 116.065 115.700 0.073 0.000 2.573 245 S HA -0.036 4.431 4.470 -0.004 0.000 0.297 245 S C 1.944 176.577 174.600 0.055 0.000 1.280 245 S CA -0.399 57.835 58.200 0.057 0.000 1.061 245 S CB 1.579 64.801 63.200 0.037 0.000 0.812 245 S HN -0.025 nan 8.310 nan 0.000 0.500 246 V N 3.481 123.416 119.914 0.034 0.000 2.332 246 V HA -0.195 3.923 4.120 -0.004 0.000 0.248 246 V C 2.508 178.674 176.094 0.121 0.000 1.055 246 V CA 2.254 64.556 62.300 0.003 0.000 1.038 246 V CB -1.325 30.372 31.823 -0.209 0.000 0.651 246 V HN 1.077 nan 8.190 nan 0.000 0.450 247 T N -2.759 111.816 114.554 0.034 0.000 3.160 247 T HA -0.026 4.322 4.350 -0.004 0.000 0.257 247 T C 1.523 176.257 174.700 0.057 0.000 1.147 247 T CA 0.688 62.752 62.100 -0.060 0.000 1.064 247 T CB 0.181 68.878 68.868 -0.284 0.000 0.949 247 T HN 0.327 nan 8.240 nan 0.000 0.526 248 K N 1.877 122.336 120.400 0.099 0.000 2.290 248 K HA 0.101 4.418 4.320 -0.004 0.000 0.225 248 K C 2.603 179.261 176.600 0.096 0.000 1.060 248 K CA 1.287 57.618 56.287 0.073 0.000 0.903 248 K CB -0.530 31.996 32.500 0.043 0.000 1.158 248 K HN 0.374 nan 8.250 nan 0.000 0.460 249 S N 1.913 117.649 115.700 0.061 0.000 2.380 249 S HA -0.119 4.349 4.470 -0.004 0.000 0.229 249 S C 1.618 176.178 174.600 -0.066 0.000 1.043 249 S CA 1.160 59.364 58.200 0.006 0.000 1.038 249 S CB -0.260 62.947 63.200 0.010 0.000 0.872 249 S HN 0.218 nan 8.310 nan 0.000 0.456 250 K N -0.035 120.330 120.400 -0.058 0.000 2.444 250 K HA 0.315 4.632 4.320 -0.004 0.000 0.193 250 K C 0.722 176.892 176.600 -0.716 0.000 1.024 250 K CA 0.288 56.372 56.287 -0.338 0.000 1.077 250 K CB -0.158 32.133 32.500 -0.347 0.000 0.833 250 K HN 0.537 nan 8.250 nan 0.000 0.517 251 F N 0.161 120.003 119.950 -0.179 0.000 2.522 251 F HA 0.026 4.551 4.527 -0.003 0.000 0.275 251 F C 2.187 177.909 175.800 -0.129 0.000 0.890 251 F CA 0.037 57.989 58.000 -0.078 0.000 1.157 251 F CB -0.279 38.746 39.000 0.042 0.000 1.117 251 F HN -0.083 nan 8.300 nan 0.000 0.787 252 D N 0.949 121.404 120.400 0.092 0.000 2.088 252 D HA -0.194 4.444 4.640 -0.004 0.000 0.191 252 D C 1.434 177.687 176.300 -0.080 0.000 0.992 252 D CA 2.044 56.039 54.000 -0.009 0.000 0.831 252 D CB -0.378 40.458 40.800 0.061 0.000 0.973 252 D HN 0.114 nan 8.370 nan 0.000 0.447 253 N N 0.230 118.909 118.700 -0.035 0.000 2.223 253 N HA -0.117 4.621 4.740 -0.004 0.000 0.185 253 N C 1.648 177.075 175.510 -0.139 0.000 1.016 253 N CA 0.965 53.999 53.050 -0.027 0.000 0.863 253 N CB -0.122 38.337 38.487 -0.045 0.000 0.983 253 N HN 0.364 nan 8.380 nan 0.000 0.429 254 K N -0.538 119.686 120.400 -0.294 0.000 2.054 254 K HA 0.006 4.323 4.320 -0.004 0.000 0.207 254 K C 1.309 177.704 176.600 -0.343 0.000 1.031 254 K CA 0.612 56.651 56.287 -0.414 0.000 0.952 254 K CB -0.182 31.893 32.500 -0.708 0.000 0.775 254 K HN 0.003 nan 8.250 nan 0.000 0.447 255 Y N 0.740 120.955 120.300 -0.143 0.000 2.314 255 Y HA 0.077 4.624 4.550 -0.005 0.000 0.293 255 Y C 2.319 178.120 175.900 -0.165 0.000 1.129 255 Y CA 0.857 58.896 58.100 -0.102 0.000 1.201 255 Y CB -1.105 37.336 38.460 -0.032 0.000 0.999 255 Y HN 0.312 nan 8.280 nan 0.000 0.541 256 G N -0.439 108.205 108.800 -0.260 0.000 2.491 256 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.218 256 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.218 256 G C 1.768 176.302 174.900 -0.610 0.000 1.180 256 G CA 1.855 46.437 45.100 -0.864 0.000 0.774 256 G HN 0.349 nan 8.290 nan 0.000 0.562 257 T N 0.017 114.364 114.554 -0.345 0.000 2.821 257 T HA -0.049 4.299 4.350 -0.004 0.000 0.267 257 T C 2.287 177.008 174.700 0.035 0.000 1.046 257 T CA 1.100 63.216 62.100 0.027 0.000 1.139 257 T CB -0.117 68.777 68.868 0.044 0.000 0.871 257 T HN 0.310 nan 8.240 nan 0.000 0.454 258 R N 0.136 120.647 120.500 0.019 0.000 2.117 258 R HA -0.205 4.132 4.340 -0.004 0.000 0.243 258 R C 2.390 178.741 176.300 0.084 0.000 1.143 258 R CA 1.563 57.700 56.100 0.062 0.000 0.968 258 R CB -0.315 30.053 30.300 0.113 0.000 0.863 258 R HN 0.515 nan 8.270 nan 0.000 0.444 259 H N -0.403 118.674 119.070 0.012 0.000 2.317 259 H HA -0.025 4.529 4.556 -0.004 0.000 0.304 259 H C 1.929 177.286 175.328 0.048 0.000 1.067 259 H CA 1.991 58.056 56.048 0.029 0.000 1.352 259 H CB 0.056 29.833 29.762 0.026 0.000 1.398 259 H HN 0.374 nan 8.280 nan 0.000 0.510 260 S N 0.303 116.164 115.700 0.269 0.000 2.503 260 S HA -0.038 4.430 4.470 -0.004 0.000 0.217 260 S C 2.177 176.858 174.600 0.136 0.000 0.999 260 S CA 0.406 58.765 58.200 0.264 0.000 0.914 260 S CB -0.263 63.154 63.200 0.362 0.000 0.782 260 S HN 0.271 nan 8.310 nan 0.000 0.520 261 L N 2.732 124.016 121.223 0.102 0.000 1.994 261 L HA 0.079 4.416 4.340 -0.004 0.000 0.208 261 L C 2.199 179.086 176.870 0.029 0.000 1.071 261 L CA 1.964 56.837 54.840 0.055 0.000 0.745 261 L CB -0.803 41.278 42.059 0.037 0.000 0.892 261 L HN 0.508 nan 8.230 nan 0.000 0.431 262 I N -2.497 118.078 120.570 0.009 0.000 2.394 262 I HA -0.155 4.013 4.170 -0.004 0.000 0.251 262 I C 2.080 178.190 176.117 -0.012 0.000 1.136 262 I CA 1.852 63.146 61.300 -0.010 0.000 1.425 262 I CB -0.992 36.992 38.000 -0.027 0.000 1.079 262 I HN 0.250 nan 8.210 nan 0.000 0.425 263 D N 1.345 121.736 120.400 -0.015 0.000 2.104 263 D HA -0.134 4.504 4.640 -0.004 0.000 0.194 263 D C 2.299 178.615 176.300 0.026 0.000 0.994 263 D CA 1.864 55.866 54.000 0.004 0.000 0.830 263 D CB -0.568 40.258 40.800 0.043 0.000 0.959 263 D HN 0.456 nan 8.370 nan 0.000 0.452 264 G N 0.401 109.223 108.800 0.037 0.000 2.418 264 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.217 264 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.217 264 G C 1.943 176.856 174.900 0.022 0.000 1.158 264 G CA 0.665 45.784 45.100 0.032 0.000 0.771 264 G HN 0.375 nan 8.290 nan 0.000 0.545 265 I N 0.824 121.406 120.570 0.019 0.000 2.439 265 I HA -0.115 4.053 4.170 -0.004 0.000 0.251 265 I C 2.454 178.580 176.117 0.015 0.000 1.139 265 I CA 0.501 61.812 61.300 0.017 0.000 1.438 265 I CB -0.198 37.812 38.000 0.015 0.000 1.085 265 I HN 0.050 nan 8.210 nan 0.000 0.427 266 N N 1.293 120.000 118.700 0.010 0.000 2.058 266 N HA -0.143 4.595 4.740 -0.004 0.000 0.191 266 N C 1.900 177.417 175.510 0.012 0.000 1.037 266 N CA 1.347 54.403 53.050 0.009 0.000 0.848 266 N CB -0.317 38.171 38.487 0.002 0.000 1.021 266 N HN 0.322 nan 8.380 nan 0.000 0.422 267 R N -0.145 120.364 120.500 0.014 0.000 2.115 267 R HA 0.019 4.357 4.340 -0.004 0.000 0.230 267 R C 2.178 178.484 176.300 0.010 0.000 1.111 267 R CA 1.165 57.274 56.100 0.015 0.000 0.976 267 R CB -0.462 29.851 30.300 0.021 0.000 0.870 267 R HN 0.250 nan 8.270 nan 0.000 0.445 268 G N 0.067 108.873 108.800 0.010 0.000 2.408 268 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.215 268 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.215 268 G C 1.403 176.310 174.900 0.011 0.000 1.156 268 G CA 1.344 46.448 45.100 0.006 0.000 0.793 268 G HN 0.466 nan 8.290 nan 0.000 0.535 269 T N -4.370 110.195 114.554 0.017 0.000 2.992 269 T HA 0.131 4.478 4.350 -0.004 0.000 0.255 269 T C 0.760 175.474 174.700 0.024 0.000 0.938 269 T CA 0.840 62.955 62.100 0.025 0.000 0.895 269 T CB 0.309 69.196 68.868 0.032 0.000 1.221 269 T HN 0.105 nan 8.240 nan 0.000 0.512 270 D N 1.960 122.371 120.400 0.018 0.000 2.792 270 D HA -0.141 4.496 4.640 -0.004 0.000 0.231 270 D C 0.300 176.612 176.300 0.019 0.000 1.160 270 D CA 0.974 54.983 54.000 0.016 0.000 0.697 270 D CB -1.375 39.433 40.800 0.014 0.000 1.070 270 D HN 0.867 nan 8.370 nan 0.000 0.426 271 A N 0.393 123.226 122.820 0.023 0.000 2.366 271 A HA 0.436 4.754 4.320 -0.004 0.000 0.272 271 A C 0.449 178.045 177.584 0.020 0.000 1.135 271 A CA -0.545 51.508 52.037 0.026 0.000 0.804 271 A CB 0.778 19.799 19.000 0.035 0.000 1.064 271 A HN 0.262 nan 8.150 nan 0.000 0.499 272 L N 3.026 124.259 121.223 0.018 0.000 2.578 272 L HA 0.037 4.375 4.340 -0.004 0.000 0.279 272 L C 0.752 177.632 176.870 0.017 0.000 1.227 272 L CA 0.810 55.659 54.840 0.015 0.000 0.900 272 L CB -0.073 41.994 42.059 0.014 0.000 1.144 272 L HN 0.736 nan 8.230 nan 0.000 0.496 273 I N 3.414 123.993 120.570 0.014 0.000 2.729 273 I HA 0.143 4.310 4.170 -0.004 0.000 0.256 273 I C 1.466 177.594 176.117 0.018 0.000 1.115 273 I CA 0.495 61.804 61.300 0.015 0.000 1.446 273 I CB -0.504 37.503 38.000 0.012 0.000 1.176 273 I HN 0.850 nan 8.210 nan 0.000 0.446 274 G N 0.350 109.160 108.800 0.018 0.000 2.287 274 G HA2 0.257 4.215 3.960 -0.004 0.000 0.235 274 G HA3 0.257 4.215 3.960 -0.004 0.000 0.235 274 G C 1.122 176.034 174.900 0.020 0.000 1.258 274 G CA 0.432 45.544 45.100 0.020 0.000 0.884 274 G HN 0.666 nan 8.290 nan 0.000 0.518 275 G N 1.379 110.193 108.800 0.023 0.000 2.267 275 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.257 275 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.257 275 G C 0.688 175.601 174.900 0.022 0.000 0.998 275 G CA 0.787 45.900 45.100 0.021 0.000 0.620 275 G HN 0.778 nan 8.290 nan 0.000 0.529 276 K N 0.902 121.315 120.400 0.022 0.000 2.118 276 K HA 0.457 4.775 4.320 -0.004 0.000 0.264 276 K C 0.389 177.002 176.600 0.022 0.000 1.000 276 K CA -0.484 55.816 56.287 0.022 0.000 0.929 276 K CB 1.022 33.534 32.500 0.021 0.000 1.021 276 K HN 0.277 nan 8.250 nan 0.000 0.463 277 K N 1.376 121.787 120.400 0.019 0.000 2.312 277 K HA 0.251 4.569 4.320 -0.004 0.000 0.287 277 K C -0.555 176.049 176.600 0.008 0.000 1.062 277 K CA -0.353 55.944 56.287 0.016 0.000 0.934 277 K CB 0.853 33.361 32.500 0.013 0.000 1.027 277 K HN 0.171 nan 8.250 nan 0.000 0.478 278 V N 4.822 124.735 119.914 -0.001 0.000 2.540 278 V HA 0.312 4.430 4.120 -0.004 0.000 0.302 278 V C -0.942 175.129 176.094 -0.037 0.000 1.035 278 V CA -1.025 61.265 62.300 -0.017 0.000 0.873 278 V CB 1.671 33.480 31.823 -0.023 0.000 0.992 278 V HN 0.532 nan 8.190 nan 0.000 0.428 279 L N 6.469 127.668 121.223 -0.039 0.000 2.298 279 L HA 0.618 4.956 4.340 -0.004 0.000 0.284 279 L C -0.750 176.086 176.870 -0.057 0.000 1.013 279 L CA 0.016 54.826 54.840 -0.051 0.000 0.824 279 L CB 1.078 43.109 42.059 -0.045 0.000 1.221 279 L HN 0.422 nan 8.230 nan 0.000 0.418 280 I N 4.901 125.425 120.570 -0.076 0.000 2.312 280 I HA 0.214 4.381 4.170 -0.004 0.000 0.290 280 I C -0.388 175.707 176.117 -0.036 0.000 1.008 280 I CA -0.370 60.894 61.300 -0.060 0.000 1.226 280 I CB 0.994 38.944 38.000 -0.084 0.000 1.371 280 I HN 0.584 nan 8.210 nan 0.000 0.468 281 C N 5.574 124.860 119.300 -0.023 0.000 2.289 281 C HA 0.688 5.146 4.460 -0.004 0.000 0.340 281 C C 0.981 175.978 174.990 0.012 0.000 1.152 281 C CA -0.336 58.675 59.018 -0.013 0.000 1.650 281 C CB -0.915 26.811 27.740 -0.023 0.000 2.203 281 C HN 1.067 nan 8.230 nan 0.000 0.511 282 G N 2.272 111.093 108.800 0.035 0.000 2.784 282 G HA2 -0.040 3.917 3.960 -0.004 0.000 0.686 282 G HA3 -0.040 3.917 3.960 -0.004 0.000 0.686 282 G C -1.175 173.802 174.900 0.128 0.000 1.156 282 G CA -0.668 44.470 45.100 0.063 0.000 0.757 282 G HN 0.778 nan 8.290 nan 0.000 0.642 283 Y N 2.316 122.600 120.300 -0.027 0.000 2.658 283 Y HA 0.523 5.072 4.550 -0.002 0.000 0.273 283 Y C 1.174 177.063 175.900 -0.018 0.000 0.992 283 Y CA 0.390 58.474 58.100 -0.028 0.000 1.105 283 Y CB 0.097 38.551 38.460 -0.011 0.000 1.188 283 Y HN 0.994 nan 8.280 nan 0.000 0.616 284 G N 0.063 108.817 108.800 -0.077 0.000 2.546 284 G HA2 0.016 3.974 3.960 -0.004 0.000 0.239 284 G HA3 0.016 3.974 3.960 -0.004 0.000 0.239 284 G C 0.587 175.358 174.900 -0.215 0.000 1.476 284 G CA 0.146 45.177 45.100 -0.115 0.000 1.064 284 G HN 0.253 nan 8.290 nan 0.000 0.561 285 D N -1.027 119.274 120.400 -0.166 0.000 2.117 285 D HA -0.107 4.531 4.640 -0.004 0.000 0.198 285 D C 2.755 178.933 176.300 -0.204 0.000 0.982 285 D CA 0.744 54.616 54.000 -0.214 0.000 0.828 285 D CB -0.236 40.454 40.800 -0.184 0.000 0.967 285 D HN 0.054 nan 8.370 nan 0.000 0.464 286 V N 1.340 121.179 119.914 -0.125 0.000 2.261 286 V HA -0.165 3.953 4.120 -0.004 0.000 0.246 286 V C 2.638 178.666 176.094 -0.109 0.000 1.047 286 V CA 2.122 64.373 62.300 -0.082 0.000 1.015 286 V CB -1.054 30.755 31.823 -0.024 0.000 0.642 286 V HN 0.228 nan 8.190 nan 0.000 0.446 287 G N -0.481 108.247 108.800 -0.120 0.000 2.440 287 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.218 287 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.218 287 G C 1.652 176.420 174.900 -0.221 0.000 1.154 287 G CA 0.913 45.952 45.100 -0.101 0.000 0.767 287 G HN 0.468 nan 8.290 nan 0.000 0.552 288 K N 0.081 120.163 120.400 -0.529 0.000 2.044 288 K HA -0.094 4.223 4.320 -0.004 0.000 0.210 288 K C 2.748 179.216 176.600 -0.221 0.000 1.049 288 K CA 1.146 57.054 56.287 -0.631 0.000 0.927 288 K CB -0.445 31.669 32.500 -0.643 0.000 0.713 288 K HN 0.291 nan 8.250 nan 0.000 0.443 289 G N 0.836 109.522 108.800 -0.189 0.000 2.402 289 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.216 289 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.216 289 G C 1.649 176.522 174.900 -0.044 0.000 1.162 289 G CA 0.911 45.952 45.100 -0.098 0.000 0.777 289 G HN 0.313 nan 8.290 nan 0.000 0.539 290 C N 0.962 120.229 119.300 -0.056 0.000 2.413 290 C HA 0.105 4.562 4.460 -0.004 0.000 0.277 290 C C 3.560 178.516 174.990 -0.058 0.000 1.228 290 C CA 1.057 60.051 59.018 -0.040 0.000 1.731 290 C CB -1.006 26.708 27.740 -0.042 0.000 2.042 290 C HN 0.564 nan 8.230 nan 0.000 0.468 291 A N 0.004 122.765 122.820 -0.099 0.000 1.902 291 A HA -0.239 4.078 4.320 -0.004 0.000 0.217 291 A C 2.132 179.691 177.584 -0.042 0.000 1.181 291 A CA 1.963 53.852 52.037 -0.247 0.000 0.623 291 A CB -0.724 17.984 19.000 -0.487 0.000 0.818 291 A HN 0.733 nan 8.150 nan 0.000 0.443 292 E N -0.177 120.072 120.200 0.082 0.000 2.077 292 E HA -0.138 4.209 4.350 -0.004 0.000 0.193 292 E C 2.156 178.816 176.600 0.101 0.000 0.989 292 E CA 1.028 57.523 56.400 0.159 0.000 0.800 292 E CB -0.241 29.540 29.700 0.136 0.000 0.746 292 E HN 0.544 nan 8.360 nan 0.000 0.452 293 A N 1.013 123.864 122.820 0.052 0.000 1.877 293 A HA -0.179 4.139 4.320 -0.004 0.000 0.216 293 A C 2.195 179.798 177.584 0.032 0.000 1.186 293 A CA 1.591 53.650 52.037 0.036 0.000 0.620 293 A CB -0.379 18.633 19.000 0.019 0.000 0.822 293 A HN 0.266 nan 8.150 nan 0.000 0.443 294 M N -0.390 119.221 119.600 0.018 0.000 2.132 294 M HA -0.107 4.370 4.480 -0.004 0.000 0.263 294 M C 2.170 178.504 176.300 0.058 0.000 1.065 294 M CA 1.814 57.124 55.300 0.018 0.000 1.122 294 M CB -1.044 31.544 32.600 -0.021 0.000 1.365 294 M HN 0.544 nan 8.290 nan 0.000 0.411 295 K N 0.377 120.842 120.400 0.109 0.000 2.097 295 K HA -0.124 4.194 4.320 -0.004 0.000 0.206 295 K C 1.923 178.591 176.600 0.114 0.000 1.049 295 K CA 1.619 58.013 56.287 0.179 0.000 0.933 295 K CB -0.315 32.389 32.500 0.339 0.000 0.717 295 K HN 0.387 nan 8.250 nan 0.000 0.442 296 G N 0.357 109.212 108.800 0.091 0.000 2.471 296 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.219 296 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.219 296 G C 1.230 176.154 174.900 0.040 0.000 1.125 296 G CA 0.182 45.318 45.100 0.060 0.000 0.775 296 G HN 0.304 nan 8.290 nan 0.000 0.548 297 Q N -0.168 119.654 119.800 0.037 0.000 2.246 297 Q HA 0.197 4.535 4.340 -0.004 0.000 0.202 297 Q C 1.502 177.520 176.000 0.029 0.000 0.883 297 Q CA 0.474 56.292 55.803 0.025 0.000 0.952 297 Q CB 0.539 29.287 28.738 0.016 0.000 1.078 297 Q HN 0.515 nan 8.270 nan 0.000 0.493 298 G N 0.701 109.526 108.800 0.041 0.000 2.136 298 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.242 298 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.242 298 G C 0.339 175.266 174.900 0.044 0.000 0.989 298 G CA 0.173 45.298 45.100 0.040 0.000 0.682 298 G HN 0.544 nan 8.290 nan 0.000 0.522 299 A N -0.294 122.557 122.820 0.052 0.000 2.366 299 A HA 0.722 5.040 4.320 -0.004 0.000 0.249 299 A C 0.802 178.430 177.584 0.073 0.000 1.084 299 A CA 0.006 52.073 52.037 0.050 0.000 0.794 299 A CB 0.337 19.358 19.000 0.035 0.000 1.034 299 A HN 0.504 nan 8.150 nan 0.000 0.491 300 R N 0.943 121.479 120.500 0.059 0.000 2.280 300 R HA 0.406 4.743 4.340 -0.004 0.000 0.326 300 R C -1.296 175.049 176.300 0.075 0.000 1.080 300 R CA -0.280 55.864 56.100 0.075 0.000 1.002 300 R CB 0.912 31.241 30.300 0.048 0.000 1.136 300 R HN 0.425 nan 8.270 nan 0.000 0.509 301 V N 2.453 122.444 119.914 0.127 0.000 2.439 301 V HA 0.307 4.425 4.120 -0.004 0.000 0.282 301 V C 0.117 176.251 176.094 0.067 0.000 1.039 301 V CA -0.319 62.000 62.300 0.031 0.000 0.913 301 V CB 1.724 33.462 31.823 -0.142 0.000 0.983 301 V HN 0.698 nan 8.190 nan 0.000 0.460 302 S N 3.111 118.798 115.700 -0.022 0.000 2.638 302 S HA 0.823 5.291 4.470 -0.004 0.000 0.302 302 S C -0.697 173.844 174.600 -0.099 0.000 1.096 302 S CA -0.677 57.513 58.200 -0.017 0.000 0.953 302 S CB 2.229 65.427 63.200 -0.004 0.000 1.107 302 S HN 0.433 nan 8.310 nan 0.000 0.503 303 V N 1.814 121.673 119.914 -0.092 0.000 2.709 303 V HA 0.645 4.762 4.120 -0.004 0.000 0.308 303 V C 0.123 176.177 176.094 -0.067 0.000 1.062 303 V CA -0.795 61.437 62.300 -0.113 0.000 0.901 303 V CB 2.007 33.700 31.823 -0.217 0.000 1.003 303 V HN 1.058 nan 8.190 nan 0.000 0.425 304 T N 1.002 115.530 114.554 -0.045 0.000 2.902 304 T HA 0.823 5.171 4.350 -0.004 0.000 0.283 304 T C -0.728 173.970 174.700 -0.002 0.000 1.009 304 T CA -0.523 61.558 62.100 -0.031 0.000 1.051 304 T CB 2.218 71.063 68.868 -0.039 0.000 0.999 304 T HN 0.621 nan 8.240 nan 0.000 0.474 305 E N 0.913 121.113 120.200 -0.001 0.000 2.390 305 E HA 0.290 4.637 4.350 -0.004 0.000 0.280 305 E C 0.275 176.883 176.600 0.013 0.000 0.992 305 E CA -0.572 55.841 56.400 0.021 0.000 0.790 305 E CB 1.946 31.667 29.700 0.035 0.000 1.248 305 E HN 0.790 nan 8.360 nan 0.000 0.447 306 I N -1.868 118.714 120.570 0.019 0.000 3.645 306 I HA 0.310 4.478 4.170 -0.004 0.000 0.300 306 I C 0.612 176.740 176.117 0.017 0.000 1.260 306 I CA 0.209 61.517 61.300 0.014 0.000 1.365 306 I CB 0.391 38.399 38.000 0.013 0.000 1.077 306 I HN 0.079 nan 8.210 nan 0.000 0.439 307 D N 2.748 123.165 120.400 0.027 0.000 2.280 307 D HA 0.254 4.891 4.640 -0.004 0.000 0.236 307 D C -1.660 174.657 176.300 0.029 0.000 1.082 307 D CA -2.472 51.545 54.000 0.028 0.000 0.834 307 D CB 2.079 42.901 40.800 0.036 0.000 1.100 307 D HN -0.033 nan 8.370 nan 0.000 0.486 308 P HA -0.085 nan 4.420 nan 0.000 0.220 308 P C 1.809 179.124 177.300 0.025 0.000 1.148 308 P CA 0.669 63.779 63.100 0.017 0.000 0.803 308 P CB 0.686 32.392 31.700 0.010 0.000 0.782 309 I N 0.360 120.949 120.570 0.031 0.000 2.163 309 I HA -0.211 3.957 4.170 -0.004 0.000 0.240 309 I C 2.412 178.569 176.117 0.067 0.000 1.081 309 I CA 1.345 62.668 61.300 0.038 0.000 1.353 309 I CB -0.816 37.204 38.000 0.032 0.000 1.054 309 I HN -0.046 nan 8.210 nan 0.000 0.407 310 N N 1.176 119.928 118.700 0.087 0.000 2.149 310 N HA -0.171 4.567 4.740 -0.004 0.000 0.188 310 N C 1.936 177.542 175.510 0.160 0.000 1.019 310 N CA 1.477 54.630 53.050 0.171 0.000 0.857 310 N CB -0.169 38.421 38.487 0.171 0.000 0.997 310 N HN 0.355 nan 8.380 nan 0.000 0.426 311 A N 1.540 124.399 122.820 0.065 0.000 1.902 311 A HA -0.103 4.214 4.320 -0.004 0.000 0.217 311 A C 2.222 179.796 177.584 -0.018 0.000 1.181 311 A CA 0.909 52.945 52.037 -0.001 0.000 0.623 311 A CB -0.593 18.404 19.000 -0.005 0.000 0.818 311 A HN 0.190 nan 8.150 nan 0.000 0.443 312 L N -0.188 121.042 121.223 0.012 0.000 2.141 312 L HA -0.157 4.181 4.340 -0.004 0.000 0.209 312 L C 2.481 179.361 176.870 0.017 0.000 1.094 312 L CA 1.970 56.813 54.840 0.005 0.000 0.763 312 L CB -0.575 41.492 42.059 0.013 0.000 0.908 312 L HN 0.491 nan 8.230 nan 0.000 0.437 313 Q N -0.802 119.039 119.800 0.069 0.000 2.050 313 Q HA -0.207 4.131 4.340 -0.004 0.000 0.202 313 Q C 2.284 178.338 176.000 0.091 0.000 0.980 313 Q CA 1.710 57.593 55.803 0.134 0.000 0.840 313 Q CB -0.404 28.501 28.738 0.278 0.000 0.898 313 Q HN 0.675 nan 8.270 nan 0.000 0.424 314 A N 0.937 123.679 122.820 -0.130 0.000 1.902 314 A HA -0.196 4.121 4.320 -0.004 0.000 0.217 314 A C 2.083 179.584 177.584 -0.139 0.000 1.181 314 A CA 1.510 53.275 52.037 -0.453 0.000 0.623 314 A CB -0.516 18.011 19.000 -0.788 0.000 0.818 314 A HN 0.294 nan 8.150 nan 0.000 0.443 315 M N -1.266 118.272 119.600 -0.102 0.000 2.175 315 M HA -0.102 4.375 4.480 -0.004 0.000 0.264 315 M C 1.961 178.200 176.300 -0.102 0.000 1.063 315 M CA 1.144 56.393 55.300 -0.085 0.000 1.119 315 M CB -0.469 32.098 32.600 -0.055 0.000 1.377 315 M HN 0.296 nan 8.290 nan 0.000 0.415 316 M N -0.108 119.452 119.600 -0.066 0.000 2.460 316 M HA -0.090 4.387 4.480 -0.004 0.000 0.263 316 M C 0.959 177.201 176.300 -0.096 0.000 1.071 316 M CA 1.357 56.621 55.300 -0.059 0.000 1.096 316 M CB -0.994 31.596 32.600 -0.016 0.000 1.408 316 M HN 0.308 nan 8.290 nan 0.000 0.463 317 E N -0.473 119.641 120.200 -0.144 0.000 2.463 317 E HA 0.268 4.616 4.350 -0.004 0.000 0.193 317 E C 0.889 177.061 176.600 -0.714 0.000 1.041 317 E CA 0.164 56.411 56.400 -0.255 0.000 0.879 317 E CB 0.219 29.922 29.700 0.005 0.000 0.997 317 E HN 0.604 nan 8.360 nan 0.000 0.478 318 G N 1.201 109.668 108.800 -0.555 0.000 2.130 318 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.216 318 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.216 318 G C -0.354 174.150 174.900 -0.660 0.000 0.999 318 G CA -0.403 44.358 45.100 -0.566 0.000 0.686 318 G HN 0.132 nan 8.290 nan 0.000 0.515 319 F N 1.252 121.149 119.950 -0.089 0.000 2.482 319 F HA 0.515 5.041 4.527 -0.002 0.000 0.331 319 F C 0.321 176.055 175.800 -0.110 0.000 1.115 319 F CA -2.012 55.924 58.000 -0.106 0.000 0.955 319 F CB 1.242 40.136 39.000 -0.176 0.000 1.136 319 F HN -0.124 nan 8.300 nan 0.000 0.452 320 D N 1.711 122.169 120.400 0.097 0.000 2.472 320 D HA 0.173 4.811 4.640 -0.004 0.000 0.237 320 D C -0.378 175.931 176.300 0.015 0.000 1.141 320 D CA 0.410 54.429 54.000 0.032 0.000 0.875 320 D CB 1.104 41.920 40.800 0.026 0.000 1.192 320 D HN 0.126 nan 8.370 nan 0.000 0.450 321 V N 3.193 123.098 119.914 -0.015 0.000 2.334 321 V HA 0.359 4.477 4.120 -0.004 0.000 0.281 321 V C 0.261 176.340 176.094 -0.025 0.000 1.016 321 V CA -0.573 61.708 62.300 -0.033 0.000 0.832 321 V CB 1.286 33.083 31.823 -0.043 0.000 0.999 321 V HN 0.410 nan 8.190 nan 0.000 0.439 322 V N 2.178 122.074 119.914 -0.029 0.000 3.126 322 V HA 0.865 4.982 4.120 -0.004 0.000 0.314 322 V C 0.096 176.168 176.094 -0.036 0.000 1.138 322 V CA -0.624 61.659 62.300 -0.028 0.000 1.034 322 V CB 2.113 33.921 31.823 -0.025 0.000 1.075 322 V HN 0.778 nan 8.190 nan 0.000 0.442 323 T N -1.057 113.475 114.554 -0.037 0.000 2.918 323 T HA 0.480 4.828 4.350 -0.004 0.000 0.283 323 T C 1.084 175.737 174.700 -0.079 0.000 1.001 323 T CA 0.053 62.123 62.100 -0.050 0.000 1.041 323 T CB 1.458 70.304 68.868 -0.035 0.000 1.028 323 T HN 0.725 nan 8.240 nan 0.000 0.511 324 V N 1.707 121.544 119.914 -0.127 0.000 2.282 324 V HA -0.184 3.933 4.120 -0.004 0.000 0.249 324 V C 2.731 178.708 176.094 -0.196 0.000 1.057 324 V CA 2.214 64.379 62.300 -0.226 0.000 1.032 324 V CB -1.068 30.503 31.823 -0.421 0.000 0.645 324 V HN 0.905 nan 8.190 nan 0.000 0.447 325 E N 0.254 120.381 120.200 -0.120 0.000 2.110 325 E HA -0.236 4.111 4.350 -0.004 0.000 0.193 325 E C 2.229 178.817 176.600 -0.019 0.000 0.988 325 E CA 1.493 57.879 56.400 -0.023 0.000 0.804 325 E CB -0.325 29.395 29.700 0.034 0.000 0.745 325 E HN 0.890 nan 8.360 nan 0.000 0.458 326 E N -0.091 120.092 120.200 -0.029 0.000 2.208 326 E HA -0.080 4.267 4.350 -0.004 0.000 0.193 326 E C 1.586 178.173 176.600 -0.023 0.000 0.988 326 E CA 1.193 57.581 56.400 -0.020 0.000 0.828 326 E CB 0.013 29.703 29.700 -0.017 0.000 0.763 326 E HN 0.197 nan 8.360 nan 0.000 0.478 327 A N 0.356 123.154 122.820 -0.038 0.000 2.259 327 A HA 0.207 4.524 4.320 -0.004 0.000 0.213 327 A C 1.880 179.443 177.584 -0.035 0.000 1.209 327 A CA -0.143 51.874 52.037 -0.033 0.000 0.910 327 A CB -0.033 18.943 19.000 -0.039 0.000 0.946 327 A HN 0.255 nan 8.150 nan 0.000 0.497 328 I N 0.828 121.369 120.570 -0.048 0.000 2.286 328 I HA -0.123 4.044 4.170 -0.004 0.000 0.248 328 I C 2.210 178.319 176.117 -0.014 0.000 1.115 328 I CA 1.646 62.920 61.300 -0.043 0.000 1.392 328 I CB -0.461 37.501 38.000 -0.062 0.000 1.065 328 I HN 0.226 nan 8.210 nan 0.000 0.418 329 G N -0.796 107.999 108.800 -0.008 0.000 2.448 329 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.219 329 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.219 329 G C 1.206 176.108 174.900 0.004 0.000 1.127 329 G CA 1.019 46.118 45.100 -0.001 0.000 0.766 329 G HN 0.381 nan 8.290 nan 0.000 0.552 330 D N -0.179 120.222 120.400 0.002 0.000 2.433 330 D HA 0.338 4.976 4.640 -0.004 0.000 0.211 330 D C 1.155 177.460 176.300 0.008 0.000 1.114 330 D CA -0.096 53.909 54.000 0.007 0.000 0.837 330 D CB 0.596 41.399 40.800 0.004 0.000 0.984 330 D HN 0.267 nan 8.370 nan 0.000 0.505 331 A N 0.863 123.685 122.820 0.004 0.000 2.450 331 A HA 0.104 4.422 4.320 -0.004 0.000 0.255 331 A C 0.955 178.549 177.584 0.016 0.000 1.096 331 A CA 0.050 52.089 52.037 0.004 0.000 0.778 331 A CB 0.473 19.468 19.000 -0.008 0.000 1.031 331 A HN -0.068 nan 8.150 nan 0.000 0.494 332 D N 1.222 121.634 120.400 0.019 0.000 2.240 332 D HA 0.117 4.754 4.640 -0.004 0.000 0.206 332 D C 0.186 176.503 176.300 0.029 0.000 0.963 332 D CA 1.358 55.376 54.000 0.030 0.000 0.863 332 D CB 0.239 41.056 40.800 0.029 0.000 0.973 332 D HN 0.578 nan 8.370 nan 0.000 0.501 333 I N 0.970 121.551 120.570 0.017 0.000 2.569 333 I HA 0.216 4.383 4.170 -0.004 0.000 0.290 333 I C -0.982 175.137 176.117 0.002 0.000 1.088 333 I CA -0.796 60.512 61.300 0.014 0.000 1.047 333 I CB 3.071 41.078 38.000 0.012 0.000 1.237 333 I HN -0.409 nan 8.210 nan 0.000 0.421 334 V N 6.658 126.574 119.914 0.004 0.000 2.444 334 V HA 0.497 4.615 4.120 -0.004 0.000 0.294 334 V C -0.322 175.770 176.094 -0.003 0.000 1.022 334 V CA -0.666 61.630 62.300 -0.007 0.000 0.850 334 V CB 2.115 33.933 31.823 -0.009 0.000 0.992 334 V HN 0.423 nan 8.190 nan 0.000 0.426 335 V N 3.649 123.556 119.914 -0.012 0.000 2.487 335 V HA 0.533 4.651 4.120 -0.004 0.000 0.298 335 V C 0.251 176.341 176.094 -0.007 0.000 1.028 335 V CA -0.554 61.743 62.300 -0.005 0.000 0.860 335 V CB 2.351 34.169 31.823 -0.008 0.000 0.991 335 V HN 0.982 nan 8.190 nan 0.000 0.427 336 T N 1.346 115.902 114.554 0.002 0.000 2.767 336 T HA 0.707 5.055 4.350 -0.004 0.000 0.288 336 T C 0.238 174.945 174.700 0.011 0.000 0.963 336 T CA 0.031 62.135 62.100 0.006 0.000 1.019 336 T CB 1.602 70.478 68.868 0.013 0.000 0.923 336 T HN 1.002 nan 8.240 nan 0.000 0.468 337 A N 2.671 125.496 122.820 0.009 0.000 2.610 337 A HA 0.438 4.755 4.320 -0.004 0.000 0.290 337 A C 1.491 179.083 177.584 0.013 0.000 1.001 337 A CA 0.055 52.097 52.037 0.009 0.000 1.004 337 A CB -0.175 18.824 19.000 -0.002 0.000 1.220 337 A HN 0.972 nan 8.150 nan 0.000 0.507 338 T N -4.951 109.616 114.554 0.022 0.000 3.023 338 T HA 0.377 4.725 4.350 -0.004 0.000 0.249 338 T C 1.635 176.354 174.700 0.031 0.000 1.050 338 T CA 1.175 63.290 62.100 0.025 0.000 1.088 338 T CB 0.015 68.898 68.868 0.025 0.000 0.946 338 T HN 1.713 nan 8.240 nan 0.000 0.480 339 G N 1.626 110.452 108.800 0.044 0.000 2.168 339 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.263 339 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.263 339 G C 0.063 175.006 174.900 0.072 0.000 0.977 339 G CA 0.363 45.500 45.100 0.063 0.000 0.659 339 G HN 0.805 nan 8.290 nan 0.000 0.533 340 N N 0.365 119.099 118.700 0.056 0.000 2.741 340 N HA 0.661 5.399 4.740 -0.004 0.000 0.310 340 N C 0.197 175.734 175.510 0.045 0.000 1.295 340 N CA -0.264 52.812 53.050 0.044 0.000 0.893 340 N CB 0.982 39.486 38.487 0.028 0.000 1.247 340 N HN 0.572 nan 8.380 nan 0.000 0.596 341 K N -0.563 119.852 120.400 0.025 0.000 2.238 341 K HA 0.481 4.799 4.320 -0.004 0.000 0.239 341 K C -1.122 175.487 176.600 0.014 0.000 0.987 341 K CA -0.502 55.794 56.287 0.016 0.000 0.857 341 K CB 1.013 33.506 32.500 -0.011 0.000 1.154 341 K HN 0.350 nan 8.250 nan 0.000 0.439 342 D N 0.631 121.040 120.400 0.014 0.000 2.746 342 D HA -0.132 4.506 4.640 -0.004 0.000 0.236 342 D C 0.581 176.910 176.300 0.049 0.000 1.129 342 D CA 0.548 54.560 54.000 0.021 0.000 0.691 342 D CB -0.858 39.945 40.800 0.004 0.000 1.077 342 D HN 0.543 nan 8.370 nan 0.000 0.432 343 I N -0.761 119.838 120.570 0.049 0.000 2.339 343 I HA -0.034 4.134 4.170 -0.004 0.000 0.245 343 I C 1.274 177.441 176.117 0.083 0.000 1.096 343 I CA 0.827 62.156 61.300 0.047 0.000 1.408 343 I CB -0.066 37.945 38.000 0.019 0.000 1.092 343 I HN 0.105 nan 8.210 nan 0.000 0.423 344 I N 3.093 123.724 120.570 0.103 0.000 2.405 344 I HA 0.273 4.440 4.170 -0.004 0.000 0.280 344 I C 0.063 176.294 176.117 0.190 0.000 1.027 344 I CA -0.356 61.056 61.300 0.188 0.000 1.161 344 I CB 1.086 39.126 38.000 0.066 0.000 1.300 344 I HN -0.017 nan 8.210 nan 0.000 0.463 345 M N 4.216 123.987 119.600 0.285 0.000 2.267 345 M HA 0.201 4.679 4.480 -0.004 0.000 0.303 345 M C 1.355 177.601 176.300 -0.089 0.000 1.164 345 M CA -0.694 54.586 55.300 -0.033 0.000 1.060 345 M CB 0.807 33.280 32.600 -0.212 0.000 1.455 345 M HN 0.395 nan 8.290 nan 0.000 0.483 346 L N 1.540 122.702 121.223 -0.102 0.000 2.013 346 L HA -0.199 4.139 4.340 -0.004 0.000 0.212 346 L C 2.113 178.900 176.870 -0.137 0.000 1.073 346 L CA 2.117 56.908 54.840 -0.082 0.000 0.753 346 L CB -0.853 41.172 42.059 -0.058 0.000 0.890 346 L HN 0.846 nan 8.230 nan 0.000 0.432 347 E N -1.472 118.597 120.200 -0.219 0.000 2.130 347 E HA -0.287 4.060 4.350 -0.004 0.000 0.196 347 E C 2.010 178.498 176.600 -0.187 0.000 0.998 347 E CA 1.721 57.980 56.400 -0.235 0.000 0.806 347 E CB -0.152 29.377 29.700 -0.284 0.000 0.738 347 E HN 0.772 nan 8.360 nan 0.000 0.459 348 H N -0.445 118.580 119.070 -0.075 0.000 2.363 348 H HA -0.022 4.532 4.556 -0.004 0.000 0.301 348 H C 2.193 177.471 175.328 -0.083 0.000 1.074 348 H CA 1.211 57.218 56.048 -0.068 0.000 1.354 348 H CB 0.097 29.831 29.762 -0.046 0.000 1.397 348 H HN 0.172 nan 8.280 nan 0.000 0.516 349 I N 1.093 121.685 120.570 0.036 0.000 2.286 349 I HA -0.236 3.931 4.170 -0.004 0.000 0.248 349 I C 1.878 177.899 176.117 -0.160 0.000 1.115 349 I CA 1.285 62.582 61.300 -0.004 0.000 1.392 349 I CB -0.197 37.830 38.000 0.045 0.000 1.065 349 I HN 0.202 nan 8.210 nan 0.000 0.418 350 K N 1.055 121.232 120.400 -0.372 0.000 2.280 350 K HA -0.089 4.229 4.320 -0.004 0.000 0.202 350 K C 2.040 178.445 176.600 -0.324 0.000 1.047 350 K CA 1.287 57.176 56.287 -0.663 0.000 0.942 350 K CB -0.180 31.963 32.500 -0.595 0.000 0.739 350 K HN 0.334 nan 8.250 nan 0.000 0.457 351 A N 0.880 123.606 122.820 -0.158 0.000 2.169 351 A HA 0.063 4.381 4.320 -0.004 0.000 0.212 351 A C 0.986 178.547 177.584 -0.039 0.000 1.153 351 A CA 0.158 52.150 52.037 -0.075 0.000 0.756 351 A CB -0.220 18.768 19.000 -0.018 0.000 0.813 351 A HN 0.141 nan 8.150 nan 0.000 0.471 352 M N 0.805 120.386 119.600 -0.031 0.000 2.240 352 M HA 0.130 4.608 4.480 -0.004 0.000 0.317 352 M C 0.651 176.965 176.300 0.023 0.000 1.087 352 M CA 0.059 55.364 55.300 0.008 0.000 1.176 352 M CB 0.484 33.103 32.600 0.031 0.000 1.439 352 M HN 0.399 nan 8.290 nan 0.000 0.452 353 K N 0.666 121.088 120.400 0.037 0.000 2.219 353 K HA 0.141 4.458 4.320 -0.004 0.000 0.258 353 K C -0.548 176.105 176.600 0.089 0.000 1.008 353 K CA -0.788 55.531 56.287 0.054 0.000 0.928 353 K CB 0.461 32.989 32.500 0.047 0.000 0.983 353 K HN 0.417 nan 8.250 nan 0.000 0.484 354 D N 0.775 121.242 120.400 0.112 0.000 2.425 354 D HA -0.043 4.595 4.640 -0.004 0.000 0.247 354 D C -0.099 176.348 176.300 0.245 0.000 1.147 354 D CA 0.789 54.896 54.000 0.180 0.000 0.879 354 D CB 0.048 40.963 40.800 0.192 0.000 1.179 354 D HN 0.803 nan 8.370 nan 0.000 0.456 355 H N -0.035 119.079 119.070 0.073 0.000 3.211 355 H HA -0.204 4.349 4.556 -0.004 0.000 0.240 355 H C 0.126 175.488 175.328 0.057 0.000 1.148 355 H CA 0.650 56.735 56.048 0.063 0.000 1.160 355 H CB -1.539 28.250 29.762 0.046 0.000 1.232 355 H HN 0.511 nan 8.280 nan 0.000 0.321 356 A N 0.946 123.830 122.820 0.107 0.000 2.448 356 A HA 0.451 4.768 4.320 -0.004 0.000 0.239 356 A C 0.743 178.361 177.584 0.057 0.000 1.080 356 A CA 0.243 52.324 52.037 0.074 0.000 0.779 356 A CB 0.411 19.446 19.000 0.059 0.000 1.026 356 A HN 0.303 nan 8.150 nan 0.000 0.499 357 I N 0.740 121.340 120.570 0.049 0.000 2.441 357 I HA 0.405 4.572 4.170 -0.004 0.000 0.295 357 I C -0.726 175.415 176.117 0.039 0.000 0.994 357 I CA -0.552 60.775 61.300 0.045 0.000 1.144 357 I CB 1.740 39.765 38.000 0.041 0.000 1.314 357 I HN 0.539 nan 8.210 nan 0.000 0.445 358 L N 5.808 127.057 121.223 0.044 0.000 2.381 358 L HA 0.926 5.264 4.340 -0.004 0.000 0.274 358 L C -0.377 176.516 176.870 0.038 0.000 0.988 358 L CA 0.128 54.989 54.840 0.036 0.000 0.824 358 L CB 1.657 43.738 42.059 0.037 0.000 1.263 358 L HN 0.648 nan 8.230 nan 0.000 0.410 359 G N 2.568 111.386 108.800 0.030 0.000 2.692 359 G HA2 0.444 4.402 3.960 -0.004 0.000 0.291 359 G HA3 0.444 4.402 3.960 -0.004 0.000 0.291 359 G C -2.038 172.879 174.900 0.027 0.000 1.423 359 G CA -0.739 44.381 45.100 0.034 0.000 0.843 359 G HN 0.687 nan 8.290 nan 0.000 0.486 360 N N -0.466 118.253 118.700 0.032 0.000 2.284 360 N HA 0.506 5.244 4.740 -0.004 0.000 0.300 360 N C -0.131 175.391 175.510 0.021 0.000 1.047 360 N CA -0.809 52.257 53.050 0.027 0.000 0.821 360 N CB 2.057 40.564 38.487 0.035 0.000 1.337 360 N HN 0.338 nan 8.380 nan 0.000 0.482 361 I N 1.194 121.773 120.570 0.015 0.000 4.154 361 I HA 0.449 4.616 4.170 -0.004 0.000 0.334 361 I C 0.894 177.014 176.117 0.005 0.000 1.371 361 I CA -0.340 60.965 61.300 0.009 0.000 1.110 361 I CB -0.006 38.004 38.000 0.018 0.000 1.085 361 I HN 0.653 nan 8.210 nan 0.000 0.398 362 G N -0.706 108.101 108.800 0.013 0.000 2.684 362 G HA2 -0.123 3.835 3.960 -0.004 0.000 0.255 362 G HA3 -0.123 3.835 3.960 -0.004 0.000 0.255 362 G C 0.451 175.346 174.900 -0.009 0.000 1.219 362 G CA 0.121 45.233 45.100 0.020 0.000 0.901 362 G HN 0.424 nan 8.290 nan 0.000 0.548 363 H N -0.924 118.073 119.070 -0.121 0.000 2.423 363 H HA 0.118 4.672 4.556 -0.004 0.000 0.297 363 H C -0.050 175.077 175.328 -0.335 0.000 1.075 363 H CA 0.950 56.827 56.048 -0.284 0.000 1.342 363 H CB -0.003 29.465 29.762 -0.490 0.000 1.395 363 H HN 0.189 nan 8.280 nan 0.000 0.530 364 F N 0.614 120.547 119.950 -0.028 0.000 2.522 364 F HA 0.166 4.690 4.527 -0.004 0.000 0.324 364 F C 1.070 176.841 175.800 -0.048 0.000 1.077 364 F CA -1.387 56.570 58.000 -0.072 0.000 0.944 364 F CB 1.493 40.504 39.000 0.018 0.000 1.175 364 F HN 0.197 nan 8.300 nan 0.000 0.468 365 D N 0.278 120.782 120.400 0.173 0.000 2.351 365 D HA -0.194 4.443 4.640 -0.004 0.000 0.216 365 D C 0.887 177.226 176.300 0.064 0.000 0.968 365 D CA 0.936 54.986 54.000 0.084 0.000 0.899 365 D CB -0.443 40.391 40.800 0.056 0.000 0.907 365 D HN 0.549 nan 8.370 nan 0.000 0.514 366 N N 1.252 119.992 118.700 0.067 0.000 2.571 366 N HA -0.147 4.590 4.740 -0.004 0.000 0.189 366 N C 1.076 176.606 175.510 0.033 0.000 1.154 366 N CA 0.292 53.358 53.050 0.026 0.000 0.907 366 N CB -0.405 38.073 38.487 -0.015 0.000 0.977 366 N HN 0.349 nan 8.380 nan 0.000 0.449 367 E N 0.005 120.238 120.200 0.055 0.000 2.204 367 E HA 0.031 4.379 4.350 -0.004 0.000 0.194 367 E C 0.216 176.835 176.600 0.033 0.000 0.989 367 E CA 0.605 57.032 56.400 0.044 0.000 0.824 367 E CB 0.291 30.020 29.700 0.048 0.000 0.756 367 E HN 0.486 nan 8.360 nan 0.000 0.477 368 I N 1.360 121.946 120.570 0.027 0.000 2.441 368 I HA 0.056 4.223 4.170 -0.004 0.000 0.295 368 I C -0.107 176.009 176.117 -0.002 0.000 0.994 368 I CA -0.716 60.593 61.300 0.016 0.000 1.144 368 I CB 1.702 39.709 38.000 0.012 0.000 1.314 368 I HN -0.230 nan 8.210 nan 0.000 0.445 369 D N 6.565 126.957 120.400 -0.013 0.000 2.671 369 D HA 0.071 4.708 4.640 -0.004 0.000 0.228 369 D C 1.184 177.442 176.300 -0.069 0.000 1.102 369 D CA 0.041 54.020 54.000 -0.035 0.000 1.044 369 D CB 0.481 41.259 40.800 -0.037 0.000 1.113 369 D HN 0.315 nan 8.370 nan 0.000 0.480 370 M N 0.825 120.387 119.600 -0.063 0.000 2.159 370 M HA -0.114 4.363 4.480 -0.004 0.000 0.263 370 M C 2.046 178.291 176.300 -0.092 0.000 1.063 370 M CA 0.890 56.132 55.300 -0.096 0.000 1.110 370 M CB -1.141 31.442 32.600 -0.029 0.000 1.374 370 M HN 0.412 nan 8.290 nan 0.000 0.411 371 A N 0.439 123.231 122.820 -0.047 0.000 1.902 371 A HA -0.022 4.295 4.320 -0.004 0.000 0.217 371 A C 2.470 180.027 177.584 -0.045 0.000 1.181 371 A CA 2.028 54.048 52.037 -0.029 0.000 0.623 371 A CB -1.426 17.567 19.000 -0.013 0.000 0.818 371 A HN 0.506 nan 8.150 nan 0.000 0.443 372 G N -0.349 108.416 108.800 -0.057 0.000 2.402 372 G HA2 -0.118 3.839 3.960 -0.004 0.000 0.216 372 G HA3 -0.118 3.839 3.960 -0.004 0.000 0.216 372 G C 1.476 176.327 174.900 -0.080 0.000 1.162 372 G CA 1.140 46.208 45.100 -0.053 0.000 0.777 372 G HN 0.441 nan 8.290 nan 0.000 0.539 373 L N 0.885 122.008 121.223 -0.166 0.000 2.012 373 L HA -0.048 4.289 4.340 -0.004 0.000 0.210 373 L C 2.653 179.295 176.870 -0.380 0.000 1.073 373 L CA 2.176 56.816 54.840 -0.335 0.000 0.748 373 L CB -0.737 40.956 42.059 -0.609 0.000 0.891 373 L HN 0.383 nan 8.230 nan 0.000 0.431 374 E N -0.879 119.163 120.200 -0.263 0.000 2.153 374 E HA -0.170 4.178 4.350 -0.004 0.000 0.194 374 E C 1.612 178.246 176.600 0.057 0.000 0.988 374 E CA 0.952 57.337 56.400 -0.026 0.000 0.811 374 E CB -0.041 29.703 29.700 0.073 0.000 0.746 374 E HN 0.478 nan 8.360 nan 0.000 0.466 375 R N 0.205 120.712 120.500 0.012 0.000 2.468 375 R HA 0.105 4.443 4.340 -0.004 0.000 0.280 375 R C 1.659 177.983 176.300 0.040 0.000 0.963 375 R CA 0.341 56.463 56.100 0.037 0.000 1.083 375 R CB 0.560 30.875 30.300 0.025 0.000 1.200 375 R HN 0.083 nan 8.270 nan 0.000 0.541 376 S N -0.800 114.925 115.700 0.041 0.000 2.527 376 S HA 0.080 4.548 4.470 -0.004 0.000 0.222 376 S C 1.535 176.199 174.600 0.106 0.000 0.985 376 S CA 0.588 58.838 58.200 0.084 0.000 0.921 376 S CB 0.439 63.730 63.200 0.150 0.000 0.772 376 S HN 0.450 nan 8.310 nan 0.000 0.529 377 G N 0.972 109.821 108.800 0.081 0.000 2.199 377 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.254 377 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.254 377 G C 0.349 175.272 174.900 0.038 0.000 0.982 377 G CA -0.009 45.135 45.100 0.073 0.000 0.632 377 G HN 1.299 nan 8.290 nan 0.000 0.529 378 A N 0.473 123.267 122.820 -0.044 0.000 2.466 378 A HA 0.637 4.955 4.320 -0.004 0.000 0.238 378 A C 0.911 178.526 177.584 0.053 0.000 1.074 378 A CA 1.423 53.323 52.037 -0.229 0.000 0.774 378 A CB 0.169 18.742 19.000 -0.712 0.000 1.015 378 A HN 1.736 nan 8.150 nan 0.000 0.498 379 T N -0.137 114.395 114.554 -0.036 0.000 2.888 379 T HA 0.645 4.992 4.350 -0.004 0.000 0.284 379 T C -0.241 174.259 174.700 -0.333 0.000 1.017 379 T CA -0.790 61.245 62.100 -0.109 0.000 1.022 379 T CB 1.318 70.126 68.868 -0.101 0.000 1.013 379 T HN 0.764 nan 8.240 nan 0.000 0.465 380 R N 1.432 121.557 120.500 -0.625 0.000 2.460 380 R HA 0.660 4.997 4.340 -0.004 0.000 0.303 380 R C -1.656 174.319 176.300 -0.543 0.000 0.968 380 R CA -0.725 54.771 56.100 -1.006 0.000 0.889 380 R CB 1.260 30.654 30.300 -1.511 0.000 1.123 380 R HN 0.587 nan 8.270 nan 0.000 0.455 381 V N 5.070 124.715 119.914 -0.447 0.000 2.407 381 V HA 0.198 4.316 4.120 -0.004 0.000 0.291 381 V C -0.129 175.818 176.094 -0.246 0.000 1.018 381 V CA -0.978 61.161 62.300 -0.268 0.000 0.842 381 V CB 1.478 33.198 31.823 -0.172 0.000 0.996 381 V HN 0.810 nan 8.190 nan 0.000 0.426 382 N N 3.600 122.183 118.700 -0.196 0.000 2.475 382 N HA 0.112 4.849 4.740 -0.004 0.000 0.267 382 N C 0.674 176.126 175.510 -0.097 0.000 1.169 382 N CA -0.109 52.856 53.050 -0.141 0.000 0.947 382 N CB 1.875 40.297 38.487 -0.108 0.000 1.061 382 N HN 0.415 nan 8.380 nan 0.000 0.466 383 V N 4.212 124.078 119.914 -0.079 0.000 2.426 383 V HA -0.025 4.092 4.120 -0.004 0.000 0.242 383 V C 0.660 176.730 176.094 -0.040 0.000 1.036 383 V CA 1.343 63.614 62.300 -0.049 0.000 1.044 383 V CB -0.372 31.430 31.823 -0.034 0.000 0.688 383 V HN 0.824 nan 8.190 nan 0.000 0.462 384 K N -1.201 119.172 120.400 -0.046 0.000 2.614 384 K HA 0.412 4.730 4.320 -0.004 0.000 0.293 384 K C -3.323 173.242 176.600 -0.059 0.000 1.045 384 K CA -1.899 54.363 56.287 -0.041 0.000 0.880 384 K CB 0.725 33.208 32.500 -0.029 0.000 1.552 384 K HN -0.218 nan 8.250 nan 0.000 0.404 385 P HA 0.012 nan 4.420 nan 0.000 0.262 385 P C -0.904 176.309 177.300 -0.145 0.000 1.182 385 P CA 0.627 63.668 63.100 -0.099 0.000 0.761 385 P CB 0.402 32.060 31.700 -0.070 0.000 0.795 386 Q N -1.149 118.506 119.800 -0.241 0.000 2.452 386 Q HA -0.152 4.186 4.340 -0.004 0.000 0.248 386 Q C -0.600 175.329 176.000 -0.117 0.000 0.874 386 Q CA 1.057 56.701 55.803 -0.264 0.000 1.208 386 Q CB -2.221 26.331 28.738 -0.309 0.000 1.569 386 Q HN 0.272 nan 8.270 nan 0.000 0.579 387 V N 0.624 120.490 119.914 -0.079 0.000 2.577 387 V HA 0.555 4.672 4.120 -0.004 0.000 0.303 387 V C -0.328 175.742 176.094 -0.039 0.000 1.042 387 V CA -0.778 61.501 62.300 -0.034 0.000 0.872 387 V CB 2.247 34.054 31.823 -0.027 0.000 0.998 387 V HN 0.086 nan 8.190 nan 0.000 0.423 388 D N 3.429 123.825 120.400 -0.005 0.000 2.738 388 D HA 0.479 5.117 4.640 -0.004 0.000 0.237 388 D C -1.179 175.089 176.300 -0.054 0.000 1.123 388 D CA -0.471 53.482 54.000 -0.077 0.000 0.856 388 D CB 3.286 44.027 40.800 -0.098 0.000 1.552 388 D HN 0.346 nan 8.370 nan 0.000 0.480 389 L N 2.240 123.362 121.223 -0.168 0.000 2.272 389 L HA 0.450 4.788 4.340 -0.004 0.000 0.289 389 L C -1.542 175.206 176.870 -0.204 0.000 1.032 389 L CA -0.408 54.362 54.840 -0.118 0.000 0.810 389 L CB 0.771 42.755 42.059 -0.126 0.000 1.205 389 L HN 0.303 nan 8.230 nan 0.000 0.422 390 W N 4.090 125.316 121.300 -0.122 0.000 2.478 390 W HA 0.643 5.301 4.660 -0.004 0.000 0.318 390 W C -0.183 176.205 176.519 -0.217 0.000 1.062 390 W CA -0.389 56.849 57.345 -0.178 0.000 1.210 390 W CB 2.047 31.395 29.460 -0.186 0.000 1.325 390 W HN 0.391 nan 8.180 nan 0.000 0.496 391 T N 3.842 118.362 114.554 -0.057 0.000 2.824 391 T HA 0.449 4.796 4.350 -0.004 0.000 0.282 391 T C -1.125 173.462 174.700 -0.188 0.000 0.993 391 T CA -0.620 61.447 62.100 -0.055 0.000 0.967 391 T CB 0.624 69.484 68.868 -0.013 0.000 0.960 391 T HN -0.041 nan 8.240 nan 0.000 0.441 392 F N 1.855 121.862 119.950 0.095 0.000 2.371 392 F HA 0.442 4.967 4.527 -0.004 0.000 0.363 392 F C 1.487 177.321 175.800 0.057 0.000 1.122 392 F CA -0.680 57.365 58.000 0.075 0.000 1.129 392 F CB 1.137 40.171 39.000 0.057 0.000 1.173 392 F HN 0.796 nan 8.300 nan 0.000 0.489 393 G N 1.652 110.552 108.800 0.167 0.000 2.534 393 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.217 393 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.217 393 G C 1.304 176.275 174.900 0.119 0.000 1.128 393 G CA 0.674 45.842 45.100 0.114 0.000 0.784 393 G HN 0.661 nan 8.290 nan 0.000 0.542 394 D N 0.985 121.474 120.400 0.148 0.000 2.144 394 D HA -0.132 4.505 4.640 -0.004 0.000 0.200 394 D C 2.215 178.567 176.300 0.085 0.000 0.978 394 D CA 1.898 55.959 54.000 0.102 0.000 0.833 394 D CB -0.979 39.875 40.800 0.089 0.000 0.961 394 D HN 0.380 nan 8.370 nan 0.000 0.470 395 T N -5.260 109.361 114.554 0.113 0.000 2.990 395 T HA 0.441 4.789 4.350 -0.004 0.000 0.250 395 T C 1.805 176.563 174.700 0.096 0.000 1.041 395 T CA 0.488 62.636 62.100 0.080 0.000 1.010 395 T CB 0.366 69.265 68.868 0.052 0.000 1.003 395 T HN 0.428 nan 8.240 nan 0.000 0.499 396 G N 1.790 110.668 108.800 0.129 0.000 2.176 396 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.253 396 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.253 396 G C 0.189 175.176 174.900 0.146 0.000 0.979 396 G CA -0.149 45.022 45.100 0.118 0.000 0.641 396 G HN 0.665 nan 8.290 nan 0.000 0.530 397 R N 0.428 121.036 120.500 0.180 0.000 2.500 397 R HA 0.650 4.987 4.340 -0.004 0.000 0.275 397 R C -0.354 176.087 176.300 0.235 0.000 1.051 397 R CA 0.054 56.270 56.100 0.193 0.000 1.088 397 R CB 1.230 31.624 30.300 0.156 0.000 1.063 397 R HN 0.206 nan 8.270 nan 0.000 0.511 398 S N 1.845 117.641 115.700 0.160 0.000 2.568 398 S HA 0.581 5.049 4.470 -0.004 0.000 0.293 398 S C -0.719 173.890 174.600 0.015 0.000 1.089 398 S CA -0.763 57.471 58.200 0.057 0.000 0.945 398 S CB 1.535 64.656 63.200 -0.132 0.000 1.077 398 S HN 0.300 nan 8.310 nan 0.000 0.485 399 I N 1.961 122.576 120.570 0.074 0.000 2.608 399 I HA 0.485 4.652 4.170 -0.004 0.000 0.295 399 I C -0.578 175.578 176.117 0.065 0.000 1.049 399 I CA -0.879 60.465 61.300 0.074 0.000 1.063 399 I CB 1.622 39.716 38.000 0.156 0.000 1.248 399 I HN 0.594 nan 8.210 nan 0.000 0.424 400 I N 4.929 125.518 120.570 0.031 0.000 2.331 400 I HA 0.318 4.486 4.170 -0.004 0.000 0.292 400 I C -0.279 175.899 176.117 0.102 0.000 0.998 400 I CA -0.583 60.749 61.300 0.052 0.000 1.267 400 I CB 1.486 39.499 38.000 0.023 0.000 1.386 400 I HN 0.128 nan 8.210 nan 0.000 0.476 401 V N 7.688 127.701 119.914 0.165 0.000 2.417 401 V HA 0.380 4.498 4.120 -0.004 0.000 0.291 401 V C 0.080 176.244 176.094 0.117 0.000 1.024 401 V CA -0.635 61.760 62.300 0.158 0.000 0.861 401 V CB 1.700 33.664 31.823 0.235 0.000 0.985 401 V HN 0.469 nan 8.190 nan 0.000 0.436 402 L N 3.819 125.089 121.223 0.078 0.000 2.292 402 L HA 0.386 4.723 4.340 -0.004 0.000 0.284 402 L C 1.087 177.994 176.870 0.062 0.000 1.065 402 L CA -0.151 54.720 54.840 0.051 0.000 0.806 402 L CB 1.387 43.469 42.059 0.038 0.000 1.175 402 L HN 0.859 nan 8.230 nan 0.000 0.431 403 S N 1.508 117.218 115.700 0.017 0.000 3.476 403 S HA -0.208 4.260 4.470 -0.004 0.000 0.309 403 S C 0.607 175.343 174.600 0.226 0.000 1.222 403 S CA 1.169 59.391 58.200 0.037 0.000 0.922 403 S CB -1.251 62.021 63.200 0.120 0.000 1.023 403 S HN 0.939 nan 8.310 nan 0.000 0.591 404 E N -1.537 118.774 120.200 0.186 0.000 2.403 404 E HA -0.277 4.071 4.350 -0.004 0.000 0.241 404 E C 1.021 177.736 176.600 0.193 0.000 1.201 404 E CA 0.732 57.281 56.400 0.249 0.000 0.721 404 E CB -2.024 27.887 29.700 0.352 0.000 1.245 404 E HN 1.413 nan 8.360 nan 0.000 0.392 405 G N -0.702 108.183 108.800 0.141 0.000 2.225 405 G HA2 -0.373 3.584 3.960 -0.004 0.000 0.254 405 G HA3 -0.373 3.584 3.960 -0.004 0.000 0.254 405 G C 0.440 175.397 174.900 0.096 0.000 0.988 405 G CA 0.539 45.696 45.100 0.095 0.000 0.625 405 G HN 0.223 nan 8.290 nan 0.000 0.527 406 R N 0.528 121.117 120.500 0.148 0.000 2.637 406 R HA 0.611 4.949 4.340 -0.004 0.000 0.269 406 R C 1.410 177.756 176.300 0.078 0.000 1.089 406 R CA -0.449 55.713 56.100 0.104 0.000 1.177 406 R CB 0.141 30.524 30.300 0.140 0.000 1.091 406 R HN 0.718 nan 8.270 nan 0.000 0.540 407 L N 1.930 123.159 121.223 0.010 0.000 2.559 407 L HA 0.053 4.391 4.340 -0.004 0.000 0.274 407 L C 0.590 177.466 176.870 0.010 0.000 1.205 407 L CA -0.202 54.628 54.840 -0.017 0.000 0.907 407 L CB 0.088 42.098 42.059 -0.083 0.000 1.153 407 L HN 0.685 nan 8.230 nan 0.000 0.490 408 L N 1.829 123.062 121.223 0.017 0.000 2.307 408 L HA 0.053 4.390 4.340 -0.004 0.000 0.211 408 L C 2.273 179.154 176.870 0.019 0.000 1.099 408 L CA 1.077 55.935 54.840 0.030 0.000 0.816 408 L CB -1.115 40.964 42.059 0.032 0.000 0.952 408 L HN 0.813 nan 8.230 nan 0.000 0.455 409 N N 1.556 120.260 118.700 0.006 0.000 2.084 409 N HA -0.216 4.522 4.740 -0.004 0.000 0.190 409 N C 1.712 177.218 175.510 -0.006 0.000 1.030 409 N CA 2.200 55.260 53.050 0.017 0.000 0.849 409 N CB -0.904 37.609 38.487 0.042 0.000 1.012 409 N HN 0.506 nan 8.380 nan 0.000 0.423 410 L N -0.047 121.136 121.223 -0.067 0.000 2.270 410 L HA 0.171 4.509 4.340 -0.004 0.000 0.210 410 L C 2.645 179.524 176.870 0.016 0.000 1.104 410 L CA 0.901 55.697 54.840 -0.074 0.000 0.804 410 L CB -0.541 41.371 42.059 -0.246 0.000 0.937 410 L HN 0.311 nan 8.230 nan 0.000 0.450 411 G N -0.108 108.721 108.800 0.049 0.000 2.434 411 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.214 411 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.214 411 G C 1.369 176.284 174.900 0.025 0.000 1.202 411 G CA 0.554 45.711 45.100 0.095 0.000 0.788 411 G HN 0.293 nan 8.290 nan 0.000 0.539 412 N N 0.713 119.422 118.700 0.015 0.000 2.424 412 N HA 0.219 4.956 4.740 -0.004 0.000 0.178 412 N C 1.062 176.587 175.510 0.024 0.000 1.060 412 N CA 0.784 53.837 53.050 0.005 0.000 0.901 412 N CB 0.607 39.098 38.487 0.006 0.000 0.979 412 N HN 0.420 nan 8.380 nan 0.000 0.451 413 A N 0.126 122.969 122.820 0.038 0.000 3.955 413 A HA 0.416 4.734 4.320 -0.004 0.000 0.175 413 A C 0.649 178.272 177.584 0.065 0.000 0.682 413 A CA 0.187 52.258 52.037 0.055 0.000 0.834 413 A CB -0.037 19.002 19.000 0.065 0.000 1.657 413 A HN 0.122 nan 8.150 nan 0.000 0.820 414 T N -2.554 112.048 114.554 0.080 0.000 3.200 414 T HA 0.523 4.870 4.350 -0.004 0.000 0.284 414 T C 0.993 175.725 174.700 0.053 0.000 1.009 414 T CA 1.212 63.360 62.100 0.081 0.000 0.907 414 T CB -0.465 68.466 68.868 0.106 0.000 1.120 414 T HN 2.564 nan 8.240 nan 0.000 0.534 415 G N 1.482 110.302 108.800 0.034 0.000 2.750 415 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.228 415 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.228 415 G C -0.530 174.428 174.900 0.097 0.000 1.367 415 G CA -0.579 44.506 45.100 -0.024 0.000 0.871 415 G HN 0.801 nan 8.290 nan 0.000 0.560 416 H N 1.739 120.797 119.070 -0.020 0.000 2.852 416 H HA 0.281 4.834 4.556 -0.004 0.000 0.362 416 H C -1.497 173.771 175.328 -0.101 0.000 1.122 416 H CA -0.237 55.782 56.048 -0.047 0.000 1.419 416 H CB 0.569 30.285 29.762 -0.075 0.000 1.401 416 H HN 0.461 nan 8.280 nan 0.000 0.609 417 P HA 0.002 nan 4.420 nan 0.000 0.274 417 P C 0.186 177.463 177.300 -0.038 0.000 1.237 417 P CA -0.256 62.754 63.100 -0.151 0.000 0.793 417 P CB 1.088 32.532 31.700 -0.426 0.000 0.977 418 S N 0.779 116.484 115.700 0.008 0.000 2.374 418 S HA -0.213 4.254 4.470 -0.004 0.000 0.227 418 S C 1.538 176.162 174.600 0.041 0.000 1.037 418 S CA 1.365 59.584 58.200 0.031 0.000 1.024 418 S CB -1.144 62.096 63.200 0.068 0.000 0.861 418 S HN 0.535 nan 8.310 nan 0.000 0.456 419 F N 1.809 121.740 119.950 -0.032 0.000 2.269 419 F HA -0.086 4.439 4.527 -0.004 0.000 0.301 419 F C 2.095 177.860 175.800 -0.058 0.000 1.082 419 F CA 0.692 58.692 58.000 0.000 0.000 1.360 419 F CB -0.164 38.845 39.000 0.015 0.000 1.041 419 F HN -0.038 nan 8.300 nan 0.000 0.512 420 V N 0.020 119.956 119.914 0.036 0.000 2.283 420 V HA -0.300 3.818 4.120 -0.004 0.000 0.243 420 V C 2.352 178.329 176.094 -0.195 0.000 1.039 420 V CA 1.630 63.897 62.300 -0.056 0.000 1.016 420 V CB -0.479 31.327 31.823 -0.028 0.000 0.650 420 V HN 0.232 nan 8.190 nan 0.000 0.449 421 M N -0.192 119.281 119.600 -0.212 0.000 2.435 421 M HA -0.117 4.360 4.480 -0.004 0.000 0.262 421 M C 2.374 178.431 176.300 -0.405 0.000 1.065 421 M CA 1.451 56.474 55.300 -0.462 0.000 1.076 421 M CB -1.727 30.543 32.600 -0.550 0.000 1.403 421 M HN 0.445 nan 8.290 nan 0.000 0.454 422 S N 0.768 116.320 115.700 -0.247 0.000 2.383 422 S HA -0.125 4.342 4.470 -0.004 0.000 0.227 422 S C 1.706 176.202 174.600 -0.173 0.000 1.026 422 S CA 1.407 59.531 58.200 -0.127 0.000 0.981 422 S CB -0.042 63.082 63.200 -0.128 0.000 0.818 422 S HN 0.457 nan 8.310 nan 0.000 0.472 423 N N 1.303 119.725 118.700 -0.464 0.000 2.080 423 N HA 0.016 4.753 4.740 -0.004 0.000 0.189 423 N C 1.975 177.378 175.510 -0.179 0.000 1.036 423 N CA 1.682 54.474 53.050 -0.430 0.000 0.846 423 N CB -0.761 37.434 38.487 -0.488 0.000 1.015 423 N HN 0.318 nan 8.380 nan 0.000 0.423 424 S N 0.178 115.766 115.700 -0.187 0.000 2.368 424 S HA -0.038 4.430 4.470 -0.004 0.000 0.225 424 S C 1.508 176.190 174.600 0.137 0.000 1.030 424 S CA 0.835 58.981 58.200 -0.089 0.000 0.999 424 S CB -0.285 62.764 63.200 -0.252 0.000 0.844 424 S HN 0.233 nan 8.310 nan 0.000 0.459 425 F N 1.498 121.440 119.950 -0.014 0.000 2.335 425 F HA 0.299 4.824 4.527 -0.004 0.000 0.296 425 F C 2.478 178.271 175.800 -0.012 0.000 1.091 425 F CA -0.337 57.660 58.000 -0.005 0.000 1.399 425 F CB -1.377 37.616 39.000 -0.012 0.000 1.067 425 F HN 0.164 nan 8.300 nan 0.000 0.520 426 A N 0.601 123.519 122.820 0.163 0.000 1.898 426 A HA -0.214 4.103 4.320 -0.004 0.000 0.216 426 A C 2.043 179.672 177.584 0.075 0.000 1.181 426 A CA 1.887 53.982 52.037 0.097 0.000 0.620 426 A CB -1.174 17.884 19.000 0.097 0.000 0.819 426 A HN 0.419 nan 8.150 nan 0.000 0.442 427 N N -0.710 118.029 118.700 0.065 0.000 2.061 427 N HA -0.255 4.483 4.740 -0.004 0.000 0.193 427 N C 2.015 177.565 175.510 0.067 0.000 1.030 427 N CA 1.776 54.858 53.050 0.053 0.000 0.856 427 N CB -0.198 38.313 38.487 0.040 0.000 1.023 427 N HN 0.687 nan 8.380 nan 0.000 0.424 428 Q N -0.058 119.809 119.800 0.112 0.000 2.119 428 Q HA -0.065 4.273 4.340 -0.004 0.000 0.201 428 Q C 1.653 177.672 176.000 0.032 0.000 0.972 428 Q CA 1.350 57.208 55.803 0.092 0.000 0.847 428 Q CB 0.133 28.961 28.738 0.149 0.000 0.903 428 Q HN 0.313 nan 8.270 nan 0.000 0.433 429 T N 0.699 115.268 114.554 0.024 0.000 2.708 429 T HA -0.121 4.226 4.350 -0.004 0.000 0.266 429 T C 1.691 176.359 174.700 -0.054 0.000 1.037 429 T CA 1.363 63.445 62.100 -0.031 0.000 1.146 429 T CB -0.194 68.658 68.868 -0.027 0.000 0.865 429 T HN 0.264 nan 8.240 nan 0.000 0.435 430 I N 1.319 121.876 120.570 -0.021 0.000 2.286 430 I HA -0.188 3.980 4.170 -0.004 0.000 0.248 430 I C 2.865 178.970 176.117 -0.019 0.000 1.115 430 I CA 1.086 62.372 61.300 -0.025 0.000 1.392 430 I CB -0.427 37.581 38.000 0.013 0.000 1.065 430 I HN 0.201 nan 8.210 nan 0.000 0.418 431 A N -0.126 122.691 122.820 -0.005 0.000 1.930 431 A HA -0.192 4.125 4.320 -0.004 0.000 0.217 431 A C 2.298 179.860 177.584 -0.037 0.000 1.175 431 A CA 1.165 53.197 52.037 -0.009 0.000 0.627 431 A CB -0.404 18.601 19.000 0.009 0.000 0.815 431 A HN 0.369 nan 8.150 nan 0.000 0.443 432 Q N -0.342 119.435 119.800 -0.038 0.000 2.119 432 Q HA -0.099 4.238 4.340 -0.004 0.000 0.201 432 Q C 2.144 178.136 176.000 -0.013 0.000 0.972 432 Q CA 1.275 57.052 55.803 -0.044 0.000 0.847 432 Q CB -0.301 28.398 28.738 -0.065 0.000 0.903 432 Q HN 0.774 nan 8.270 nan 0.000 0.433 433 I N 0.895 121.435 120.570 -0.050 0.000 2.179 433 I HA -0.254 3.913 4.170 -0.004 0.000 0.242 433 I C 2.208 178.340 176.117 0.025 0.000 1.088 433 I CA 1.061 62.327 61.300 -0.056 0.000 1.357 433 I CB -0.231 37.630 38.000 -0.232 0.000 1.051 433 I HN 0.144 nan 8.210 nan 0.000 0.409 434 E N 0.720 120.929 120.200 0.016 0.000 2.072 434 E HA -0.139 4.209 4.350 -0.004 0.000 0.191 434 E C 2.355 178.969 176.600 0.024 0.000 0.985 434 E CA 1.053 57.493 56.400 0.066 0.000 0.801 434 E CB -0.277 29.483 29.700 0.100 0.000 0.750 434 E HN 0.483 nan 8.360 nan 0.000 0.452 435 L N -0.074 121.078 121.223 -0.118 0.000 2.141 435 L HA -0.099 4.238 4.340 -0.004 0.000 0.209 435 L C 2.404 179.253 176.870 -0.035 0.000 1.094 435 L CA 0.874 55.546 54.840 -0.279 0.000 0.763 435 L CB -0.210 41.691 42.059 -0.262 0.000 0.908 435 L HN 0.317 nan 8.230 nan 0.000 0.437 436 W N 0.498 121.720 121.300 -0.130 0.000 2.481 436 W HA -0.161 4.497 4.660 -0.004 0.000 0.293 436 W C 2.321 178.807 176.519 -0.054 0.000 1.201 436 W CA 1.723 59.009 57.345 -0.098 0.000 1.328 436 W CB 0.071 29.470 29.460 -0.102 0.000 1.112 436 W HN 0.243 nan 8.180 nan 0.000 0.546 437 T N -1.876 112.667 114.554 -0.018 0.000 3.057 437 T HA 0.105 4.453 4.350 -0.004 0.000 0.254 437 T C 1.016 175.672 174.700 -0.074 0.000 1.094 437 T CA 0.466 62.508 62.100 -0.098 0.000 1.088 437 T CB -0.086 68.801 68.868 0.031 0.000 0.934 437 T HN -0.013 nan 8.240 nan 0.000 0.497 438 K N 1.087 121.489 120.400 0.002 0.000 2.934 438 K HA 0.310 4.628 4.320 -0.004 0.000 0.210 438 K C 1.186 177.864 176.600 0.130 0.000 1.122 438 K CA -0.267 56.057 56.287 0.063 0.000 1.033 438 K CB 0.204 32.780 32.500 0.125 0.000 0.779 438 K HN 0.201 nan 8.250 nan 0.000 0.459 439 N N 1.713 120.419 118.700 0.010 0.000 2.166 439 N HA -0.166 4.571 4.740 -0.004 0.000 0.186 439 N C 0.545 176.116 175.510 0.102 0.000 1.019 439 N CA 1.342 54.413 53.050 0.035 0.000 0.856 439 N CB 0.313 38.720 38.487 -0.134 0.000 0.993 439 N HN 0.233 nan 8.380 nan 0.000 0.426 440 D N 0.933 121.344 120.400 0.019 0.000 2.263 440 D HA -0.123 4.515 4.640 -0.004 0.000 0.208 440 D C 1.199 177.501 176.300 0.003 0.000 0.971 440 D CA 0.760 54.766 54.000 0.009 0.000 0.867 440 D CB -0.188 40.596 40.800 -0.026 0.000 0.929 440 D HN 0.535 nan 8.370 nan 0.000 0.492 441 E N -0.647 119.535 120.200 -0.031 0.000 2.347 441 E HA -0.093 4.255 4.350 -0.004 0.000 0.196 441 E C -0.141 176.255 176.600 -0.339 0.000 1.008 441 E CA 0.396 56.668 56.400 -0.213 0.000 0.852 441 E CB 0.124 29.609 29.700 -0.358 0.000 0.783 441 E HN 0.361 nan 8.360 nan 0.000 0.505 442 Y N 1.099 121.331 120.300 -0.113 0.000 2.341 442 Y HA 0.180 4.728 4.550 -0.004 0.000 0.337 442 Y C 0.540 176.492 175.900 0.087 0.000 1.014 442 Y CA -1.128 56.890 58.100 -0.138 0.000 1.111 442 Y CB 0.975 39.291 38.460 -0.241 0.000 1.194 442 Y HN -0.184 nan 8.280 nan 0.000 0.462 443 D N 0.718 121.356 120.400 0.396 0.000 2.447 443 D HA 0.081 4.719 4.640 -0.004 0.000 0.265 443 D C -0.336 176.170 176.300 0.343 0.000 1.250 443 D CA -0.252 53.931 54.000 0.305 0.000 1.046 443 D CB 0.562 41.499 40.800 0.228 0.000 1.095 443 D HN 0.443 nan 8.370 nan 0.000 0.555 444 N N 1.355 120.173 118.700 0.198 0.000 3.124 444 N HA 0.135 4.873 4.740 -0.004 0.000 0.284 444 N C -0.447 175.127 175.510 0.106 0.000 1.209 444 N CA 0.151 53.288 53.050 0.144 0.000 1.149 444 N CB 0.258 38.778 38.487 0.055 0.000 1.434 444 N HN 0.307 nan 8.380 nan 0.000 0.529 445 E N -1.014 119.276 120.200 0.150 0.000 2.456 445 E HA 0.467 4.815 4.350 -0.004 0.000 0.276 445 E C -0.838 175.755 176.600 -0.011 0.000 0.981 445 E CA -0.955 55.428 56.400 -0.028 0.000 0.814 445 E CB 1.851 31.409 29.700 -0.237 0.000 1.382 445 E HN -0.114 nan 8.360 nan 0.000 0.459 446 V N 1.751 121.623 119.914 -0.070 0.000 2.439 446 V HA 0.338 4.455 4.120 -0.004 0.000 0.282 446 V C -1.065 174.975 176.094 -0.089 0.000 1.039 446 V CA -0.303 62.036 62.300 0.066 0.000 0.913 446 V CB 0.080 32.025 31.823 0.203 0.000 0.983 446 V HN 0.500 nan 8.190 nan 0.000 0.460 447 Y N 3.371 123.781 120.300 0.183 0.000 2.598 447 Y HA 0.710 5.258 4.550 -0.004 0.000 0.340 447 Y C 0.437 176.435 175.900 0.164 0.000 1.038 447 Y CA -0.949 57.265 58.100 0.190 0.000 1.100 447 Y CB 1.959 40.583 38.460 0.274 0.000 1.281 447 Y HN 0.446 nan 8.280 nan 0.000 0.488 448 R N 1.077 121.773 120.500 0.327 0.000 2.778 448 R HA 0.565 4.902 4.340 -0.004 0.000 0.277 448 R C -1.258 175.168 176.300 0.210 0.000 0.977 448 R CA -1.043 55.191 56.100 0.224 0.000 0.950 448 R CB 1.704 32.110 30.300 0.177 0.000 1.165 448 R HN 0.546 nan 8.270 nan 0.000 0.474 449 L N 3.512 124.823 121.223 0.147 0.000 2.461 449 L HA 0.188 4.525 4.340 -0.004 0.000 0.272 449 L C -1.653 175.265 176.870 0.080 0.000 1.197 449 L CA -1.523 53.377 54.840 0.101 0.000 0.836 449 L CB 0.083 42.169 42.059 0.045 0.000 1.105 449 L HN 0.331 nan 8.230 nan 0.000 0.477 450 P HA 0.019 nan 4.420 nan 0.000 0.272 450 P C -0.016 177.290 177.300 0.011 0.000 1.223 450 P CA -0.435 62.705 63.100 0.067 0.000 0.784 450 P CB 0.779 32.561 31.700 0.137 0.000 0.923 451 K N 1.459 121.918 120.400 0.099 0.000 2.147 451 K HA -0.200 4.117 4.320 -0.004 0.000 0.205 451 K C 2.008 178.648 176.600 0.067 0.000 1.049 451 K CA 1.213 57.560 56.287 0.099 0.000 0.936 451 K CB -0.351 32.237 32.500 0.146 0.000 0.722 451 K HN 0.592 nan 8.250 nan 0.000 0.446 452 H N 0.259 119.348 119.070 0.032 0.000 2.456 452 H HA -0.100 4.453 4.556 -0.004 0.000 0.296 452 H C 1.839 177.186 175.328 0.032 0.000 1.079 452 H CA 1.100 57.154 56.048 0.009 0.000 1.322 452 H CB -0.296 29.458 29.762 -0.013 0.000 1.388 452 H HN 0.251 nan 8.280 nan 0.000 0.538 453 L N 0.559 121.473 121.223 -0.516 0.000 2.131 453 L HA -0.093 4.244 4.340 -0.004 0.000 0.206 453 L C 2.103 178.909 176.870 -0.106 0.000 1.087 453 L CA 0.942 55.592 54.840 -0.317 0.000 0.767 453 L CB -0.206 41.651 42.059 -0.335 0.000 0.917 453 L HN 0.133 nan 8.230 nan 0.000 0.441 454 D N 0.340 120.695 120.400 -0.076 0.000 2.097 454 D HA -0.187 4.450 4.640 -0.004 0.000 0.195 454 D C 2.071 178.360 176.300 -0.019 0.000 0.989 454 D CA 1.147 55.124 54.000 -0.038 0.000 0.827 454 D CB -0.035 40.751 40.800 -0.022 0.000 0.966 454 D HN 0.320 nan 8.370 nan 0.000 0.456 455 E N 0.454 120.671 120.200 0.028 0.000 2.118 455 E HA -0.206 4.142 4.350 -0.004 0.000 0.195 455 E C 1.980 178.623 176.600 0.073 0.000 0.992 455 E CA 0.856 57.306 56.400 0.084 0.000 0.804 455 E CB -0.029 29.757 29.700 0.143 0.000 0.741 455 E HN 0.238 nan 8.360 nan 0.000 0.458 456 K N 1.066 121.499 120.400 0.055 0.000 2.057 456 K HA -0.146 4.171 4.320 -0.004 0.000 0.207 456 K C 2.058 178.682 176.600 0.040 0.000 1.049 456 K CA 1.219 57.540 56.287 0.057 0.000 0.931 456 K CB 0.038 32.569 32.500 0.053 0.000 0.714 456 K HN -0.035 nan 8.250 nan 0.000 0.440 457 V N 1.442 121.371 119.914 0.025 0.000 2.358 457 V HA -0.211 3.906 4.120 -0.004 0.000 0.246 457 V C 2.532 178.682 176.094 0.095 0.000 1.047 457 V CA 1.888 64.216 62.300 0.047 0.000 1.035 457 V CB -0.683 31.143 31.823 0.005 0.000 0.658 457 V HN 0.526 nan 8.190 nan 0.000 0.452 458 A N 0.081 122.898 122.820 -0.006 0.000 1.908 458 A HA -0.286 4.031 4.320 -0.004 0.000 0.218 458 A C 2.412 180.033 177.584 0.062 0.000 1.181 458 A CA 2.205 54.220 52.037 -0.038 0.000 0.627 458 A CB -0.621 18.326 19.000 -0.088 0.000 0.818 458 A HN 0.483 nan 8.150 nan 0.000 0.445 459 R N -0.320 120.218 120.500 0.064 0.000 2.091 459 R HA -0.115 4.223 4.340 -0.004 0.000 0.238 459 R C 1.936 178.257 176.300 0.035 0.000 1.136 459 R CA 1.789 57.929 56.100 0.067 0.000 0.959 459 R CB -0.425 29.922 30.300 0.079 0.000 0.856 459 R HN 0.571 nan 8.270 nan 0.000 0.437 460 I N -0.298 120.259 120.570 -0.021 0.000 2.226 460 I HA -0.275 3.892 4.170 -0.004 0.000 0.245 460 I C 1.732 177.718 176.117 -0.218 0.000 1.100 460 I CA 1.592 62.805 61.300 -0.146 0.000 1.374 460 I CB -0.231 37.597 38.000 -0.287 0.000 1.057 460 I HN 0.314 nan 8.210 nan 0.000 0.413 461 H N -0.913 118.144 119.070 -0.021 0.000 2.482 461 H HA -0.007 4.546 4.556 -0.004 0.000 0.286 461 H C 2.209 177.657 175.328 0.200 0.000 1.017 461 H CA 0.785 56.882 56.048 0.081 0.000 1.322 461 H CB -0.057 29.646 29.762 -0.097 0.000 1.426 461 H HN 0.026 nan 8.280 nan 0.000 0.546 462 V N 0.929 120.957 119.914 0.190 0.000 2.287 462 V HA -0.257 3.860 4.120 -0.004 0.000 0.248 462 V C 2.432 178.594 176.094 0.112 0.000 1.053 462 V CA 2.201 64.583 62.300 0.136 0.000 1.027 462 V CB -0.300 31.582 31.823 0.099 0.000 0.646 462 V HN 0.394 nan 8.190 nan 0.000 0.447 463 E N 0.941 121.197 120.200 0.093 0.000 2.110 463 E HA -0.160 4.188 4.350 -0.004 0.000 0.193 463 E C 2.082 178.736 176.600 0.090 0.000 0.988 463 E CA 1.661 58.111 56.400 0.083 0.000 0.804 463 E CB -0.535 29.196 29.700 0.052 0.000 0.745 463 E HN 0.496 nan 8.360 nan 0.000 0.458 464 A N 0.408 123.298 122.820 0.117 0.000 1.972 464 A HA -0.099 4.218 4.320 -0.004 0.000 0.219 464 A C 2.165 179.823 177.584 0.124 0.000 1.169 464 A CA 1.402 53.537 52.037 0.163 0.000 0.635 464 A CB -0.587 18.599 19.000 0.311 0.000 0.810 464 A HN 0.357 nan 8.150 nan 0.000 0.446 465 L N -1.407 119.879 121.223 0.104 0.000 2.599 465 L HA 0.201 4.538 4.340 -0.004 0.000 0.230 465 L C 1.570 178.420 176.870 -0.034 0.000 1.141 465 L CA 0.493 55.313 54.840 -0.034 0.000 0.877 465 L CB -0.228 41.790 42.059 -0.068 0.000 1.009 465 L HN 0.577 nan 8.230 nan 0.000 0.447 466 G N 0.158 108.963 108.800 0.009 0.000 2.132 466 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.228 466 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.228 466 G C 0.470 175.288 174.900 -0.137 0.000 1.000 466 G CA -0.171 44.923 45.100 -0.010 0.000 0.693 466 G HN 0.500 nan 8.290 nan 0.000 0.515 467 G N -1.023 107.735 108.800 -0.069 0.000 2.507 467 G HA2 0.564 4.521 3.960 -0.004 0.000 0.271 467 G HA3 0.564 4.521 3.960 -0.004 0.000 0.271 467 G C -0.522 174.372 174.900 -0.011 0.000 1.189 467 G CA -0.542 44.477 45.100 -0.135 0.000 0.859 467 G HN 0.567 nan 8.290 nan 0.000 0.542 468 H N 0.705 119.787 119.070 0.019 0.000 2.718 468 H HA 0.268 4.821 4.556 -0.004 0.000 0.295 468 H C -0.043 175.291 175.328 0.010 0.000 1.051 468 H CA -0.818 55.239 56.048 0.014 0.000 1.260 468 H CB 1.351 31.118 29.762 0.009 0.000 1.403 468 H HN 0.157 nan 8.280 nan 0.000 0.488 469 L N 2.864 124.163 121.223 0.127 0.000 2.416 469 L HA 0.125 4.462 4.340 -0.004 0.000 0.272 469 L C 0.587 177.481 176.870 0.040 0.000 1.161 469 L CA -0.065 54.812 54.840 0.061 0.000 0.845 469 L CB 0.693 42.777 42.059 0.042 0.000 1.119 469 L HN 0.602 nan 8.230 nan 0.000 0.464 470 T N 3.047 117.606 114.554 0.007 0.000 2.897 470 T HA 0.135 4.482 4.350 -0.004 0.000 0.294 470 T C 0.088 174.775 174.700 -0.022 0.000 1.004 470 T CA -0.363 61.733 62.100 -0.006 0.000 1.106 470 T CB 0.965 69.824 68.868 -0.015 0.000 0.949 470 T HN 0.399 nan 8.240 nan 0.000 0.520 471 K N 3.433 123.831 120.400 -0.004 0.000 2.211 471 K HA 0.390 4.707 4.320 -0.004 0.000 0.275 471 K C -0.272 176.333 176.600 0.008 0.000 1.024 471 K CA -0.636 55.656 56.287 0.009 0.000 0.887 471 K CB 0.592 33.105 32.500 0.022 0.000 1.084 471 K HN 0.518 nan 8.250 nan 0.000 0.463 472 L N 3.426 124.660 121.223 0.019 0.000 2.483 472 L HA 0.043 4.380 4.340 -0.004 0.000 0.276 472 L C 1.054 177.945 176.870 0.035 0.000 1.213 472 L CA -0.020 54.838 54.840 0.029 0.000 0.843 472 L CB 0.693 42.794 42.059 0.070 0.000 1.107 472 L HN 0.823 nan 8.230 nan 0.000 0.487 473 T N -1.023 113.545 114.554 0.024 0.000 2.788 473 T HA 0.094 4.442 4.350 -0.004 0.000 0.287 473 T C 0.968 175.689 174.700 0.036 0.000 1.007 473 T CA -0.616 61.497 62.100 0.022 0.000 1.005 473 T CB 1.090 69.962 68.868 0.007 0.000 1.012 473 T HN 0.685 nan 8.240 nan 0.000 0.530 474 K N 0.337 120.756 120.400 0.032 0.000 2.063 474 K HA -0.167 4.150 4.320 -0.004 0.000 0.208 474 K C 2.146 178.773 176.600 0.045 0.000 1.048 474 K CA 1.602 57.912 56.287 0.038 0.000 0.928 474 K CB -0.134 32.383 32.500 0.028 0.000 0.713 474 K HN 0.730 nan 8.250 nan 0.000 0.442 475 E N 0.449 120.670 120.200 0.035 0.000 2.051 475 E HA -0.218 4.130 4.350 -0.004 0.000 0.192 475 E C 2.254 178.892 176.600 0.064 0.000 0.991 475 E CA 1.370 57.795 56.400 0.041 0.000 0.799 475 E CB -0.021 29.686 29.700 0.013 0.000 0.748 475 E HN 0.463 nan 8.360 nan 0.000 0.449 476 Q N 0.251 120.074 119.800 0.039 0.000 2.084 476 Q HA -0.146 4.191 4.340 -0.004 0.000 0.202 476 Q C 2.192 178.270 176.000 0.130 0.000 0.978 476 Q CA 1.416 57.256 55.803 0.063 0.000 0.844 476 Q CB -0.181 28.571 28.738 0.022 0.000 0.898 476 Q HN 0.212 nan 8.270 nan 0.000 0.426 477 A N 1.027 123.909 122.820 0.104 0.000 1.933 477 A HA -0.240 4.078 4.320 -0.004 0.000 0.218 477 A C 1.895 179.544 177.584 0.108 0.000 1.175 477 A CA 1.488 53.593 52.037 0.114 0.000 0.628 477 A CB -0.454 18.606 19.000 0.099 0.000 0.814 477 A HN 0.389 nan 8.150 nan 0.000 0.444 478 E N -1.730 118.531 120.200 0.103 0.000 2.110 478 E HA -0.222 4.125 4.350 -0.004 0.000 0.193 478 E C 1.744 178.420 176.600 0.127 0.000 0.988 478 E CA 1.253 57.709 56.400 0.093 0.000 0.804 478 E CB -0.239 29.510 29.700 0.082 0.000 0.745 478 E HN 0.748 nan 8.360 nan 0.000 0.458 479 Y N 0.680 120.992 120.300 0.019 0.000 2.242 479 Y HA -0.110 4.437 4.550 -0.005 0.000 0.291 479 Y C 1.797 177.708 175.900 0.019 0.000 1.137 479 Y CA 1.313 59.423 58.100 0.017 0.000 1.181 479 Y CB 0.068 38.537 38.460 0.016 0.000 0.989 479 Y HN 0.014 nan 8.280 nan 0.000 0.527 480 L N -0.601 120.715 121.223 0.155 0.000 2.478 480 L HA 0.103 4.440 4.340 -0.004 0.000 0.223 480 L C 1.552 178.429 176.870 0.012 0.000 1.140 480 L CA 0.736 55.614 54.840 0.062 0.000 0.842 480 L CB -0.890 41.242 42.059 0.122 0.000 0.953 480 L HN 0.474 nan 8.230 nan 0.000 0.452 481 G N 1.476 110.288 108.800 0.020 0.000 2.295 481 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.287 481 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.287 481 G C 0.057 174.968 174.900 0.020 0.000 1.055 481 G CA 0.465 45.572 45.100 0.011 0.000 0.922 481 G HN 0.327 nan 8.290 nan 0.000 0.503 482 V N -3.862 116.079 119.914 0.046 0.000 3.001 482 V HA 0.850 4.967 4.120 -0.004 0.000 0.314 482 V C -0.074 176.041 176.094 0.036 0.000 1.099 482 V CA -1.610 60.713 62.300 0.039 0.000 0.989 482 V CB 2.184 34.064 31.823 0.094 0.000 1.040 482 V HN 0.040 nan 8.190 nan 0.000 0.434 483 D N 1.242 121.634 120.400 -0.014 0.000 2.341 483 D HA 0.315 4.952 4.640 -0.004 0.000 0.245 483 D C 1.259 177.589 176.300 0.050 0.000 1.106 483 D CA -0.103 53.893 54.000 -0.007 0.000 0.905 483 D CB 2.081 42.848 40.800 -0.056 0.000 1.202 483 D HN 0.409 nan 8.370 nan 0.000 0.426 484 V N 2.041 122.006 119.914 0.085 0.000 2.469 484 V HA -0.202 3.916 4.120 -0.004 0.000 0.251 484 V C 1.808 178.035 176.094 0.221 0.000 1.064 484 V CA 1.549 63.947 62.300 0.163 0.000 1.066 484 V CB -0.270 31.614 31.823 0.102 0.000 0.667 484 V HN 0.503 nan 8.190 nan 0.000 0.461 485 E N 0.027 120.272 120.200 0.074 0.000 2.476 485 E HA 0.268 4.615 4.350 -0.004 0.000 0.191 485 E C 1.172 177.651 176.600 -0.202 0.000 1.064 485 E CA 0.721 57.143 56.400 0.037 0.000 0.866 485 E CB -0.122 29.581 29.700 0.005 0.000 0.952 485 E HN 0.612 nan 8.360 nan 0.000 0.492 486 G N 2.800 111.250 108.800 -0.583 0.000 2.782 486 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.228 486 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.228 486 G C -2.476 172.153 174.900 -0.450 0.000 1.372 486 G CA -0.576 43.850 45.100 -1.124 0.000 0.862 486 G HN 0.069 nan 8.290 nan 0.000 0.547 487 P HA 0.373 nan 4.420 nan 0.000 0.274 487 P C -0.375 176.664 177.300 -0.435 0.000 1.237 487 P CA 0.008 62.877 63.100 -0.385 0.000 0.793 487 P CB 0.389 32.041 31.700 -0.080 0.000 0.977 488 Y N -0.878 119.439 120.300 0.029 0.000 2.467 488 Y HA 0.236 4.783 4.550 -0.004 0.000 0.250 488 Y C 0.997 176.825 175.900 -0.120 0.000 1.155 488 Y CA 0.300 58.385 58.100 -0.025 0.000 1.249 488 Y CB 0.386 38.840 38.460 -0.010 0.000 1.146 488 Y HN 0.075 nan 8.280 nan 0.000 0.524 489 K N 0.383 120.768 120.400 -0.024 0.000 2.435 489 K HA 0.448 4.766 4.320 -0.004 0.000 0.251 489 K C -2.995 173.530 176.600 -0.124 0.000 0.954 489 K CA -2.078 54.073 56.287 -0.226 0.000 0.820 489 K CB 1.466 33.689 32.500 -0.463 0.000 1.292 489 K HN -0.219 nan 8.250 nan 0.000 0.436 490 P HA 0.067 nan 4.420 nan 0.000 0.272 490 P C 0.321 177.552 177.300 -0.115 0.000 1.230 490 P CA -0.050 62.961 63.100 -0.148 0.000 0.788 490 P CB 0.592 32.093 31.700 -0.331 0.000 0.949 491 D N -0.057 120.346 120.400 0.006 0.000 2.218 491 D HA -0.200 4.437 4.640 -0.004 0.000 0.204 491 D C 1.284 177.654 176.300 0.117 0.000 0.976 491 D CA 1.299 55.354 54.000 0.092 0.000 0.853 491 D CB -0.287 40.594 40.800 0.134 0.000 0.939 491 D HN 0.608 nan 8.370 nan 0.000 0.481 492 H N -2.740 116.401 119.070 0.118 0.000 2.533 492 H HA 0.119 4.672 4.556 -0.004 0.000 0.271 492 H C -0.102 175.292 175.328 0.111 0.000 1.000 492 H CA -0.507 55.602 56.048 0.101 0.000 1.149 492 H CB -0.979 28.821 29.762 0.064 0.000 1.375 492 H HN 0.103 nan 8.280 nan 0.000 0.582 493 Y N 2.282 122.390 120.300 -0.320 0.000 2.497 493 Y HA 0.075 4.623 4.550 -0.004 0.000 0.334 493 Y C 0.984 176.788 175.900 -0.160 0.000 1.199 493 Y CA -0.123 57.773 58.100 -0.340 0.000 1.425 493 Y CB 0.659 38.811 38.460 -0.513 0.000 1.291 493 Y HN 0.156 nan 8.280 nan 0.000 0.562 494 R N 3.400 123.490 120.500 -0.683 0.000 2.404 494 R HA 0.106 4.443 4.340 -0.004 0.000 0.237 494 R C -0.817 175.395 176.300 -0.146 0.000 0.907 494 R CA -0.201 55.748 56.100 -0.251 0.000 1.063 494 R CB 0.085 30.275 30.300 -0.183 0.000 1.134 494 R HN 0.807 nan 8.270 nan 0.000 0.529 495 Y N 0.000 119.949 120.300 -0.586 0.000 2.660 495 Y HA 0.000 4.547 4.550 -0.004 0.000 0.201 495 Y CA 0.000 58.005 58.100 -0.158 0.000 1.940 495 Y CB 0.000 38.538 38.460 0.130 0.000 1.050 495 Y HN 0.000 nan 8.280 nan 0.000 0.758