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 1qwr_1_B DATA FIRST_RESID 3 DATA SEQUENCE QSPIFLTPVF KEKIWGGTAL RDRFGYSIPS ESTGECWAIS AHPKGPSTVA DATA SEQUENCE NGPYKGKTLI ELWEEHREVF GGVEGDRFPL LTKLLDVKED TSIKVHPDDY DATA SEQUENCE YAGENEEGEL GKTECWYIID CKENAEIIYG HTARSKTELV TXINSGDWEG DATA SEQUENCE LLRRIKIKPG DFYYVPSGTL HALCKGALVL ETQQNSDATY RVYDYDRLDS DATA SEQUENCE NGSPRELHFA KAVNAATVPH VDGYIDESTE SRKGITIKTF VQGEYFSVYK DATA SEQUENCE WDINGEAEXA QDESFLICSV IEGSGLLKYE DKTCPLKKGD HFILPAQXPD DATA SEQUENCE FTIKGTCTLI VSHI 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.959 176.000 -0.068 0.000 1.003 3 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 3 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 4 S N -0.525 115.105 115.700 -0.117 0.000 2.643 4 S HA 0.743 5.215 4.470 0.003 0.000 0.270 4 S C -3.035 171.442 174.600 -0.206 0.000 1.166 4 S CA -1.353 56.690 58.200 -0.262 0.000 0.815 4 S CB 1.518 64.704 63.200 -0.024 0.000 1.139 4 S HN 0.327 nan 8.310 nan 0.000 0.472 5 P HA 0.335 nan 4.420 nan 0.000 0.265 5 P C -1.065 176.186 177.300 -0.082 0.000 1.193 5 P CA 0.131 63.089 63.100 -0.236 0.000 0.765 5 P CB 0.089 31.528 31.700 -0.435 0.000 0.823 6 I N 3.994 124.522 120.570 -0.070 0.000 2.359 6 I HA 0.275 4.446 4.170 0.003 0.000 0.284 6 I C -0.020 176.124 176.117 0.046 0.000 1.018 6 I CA -0.573 60.754 61.300 0.045 0.000 1.173 6 I CB 0.235 38.251 38.000 0.027 0.000 1.326 6 I HN 0.197 nan 8.210 nan 0.000 0.462 7 F N 6.069 126.089 119.950 0.116 0.000 2.399 7 F HA 0.354 4.883 4.527 0.003 0.000 0.342 7 F C 0.042 175.923 175.800 0.135 0.000 1.106 7 F CA -0.367 57.732 58.000 0.165 0.000 1.196 7 F CB 0.812 39.881 39.000 0.115 0.000 1.163 7 F HN 0.151 nan 8.300 nan 0.000 0.547 8 L N 2.364 123.775 121.223 0.314 0.000 2.329 8 L HA 0.391 4.732 4.340 0.003 0.000 0.279 8 L C 0.007 176.989 176.870 0.186 0.000 1.014 8 L CA -0.622 54.330 54.840 0.186 0.000 0.814 8 L CB 1.451 43.565 42.059 0.091 0.000 1.257 8 L HN 0.527 nan 8.230 nan 0.000 0.424 9 T N 4.978 119.602 114.554 0.115 0.000 2.832 9 T HA 0.340 4.692 4.350 0.003 0.000 0.296 9 T C -2.168 172.521 174.700 -0.017 0.000 0.968 9 T CA -0.768 61.383 62.100 0.085 0.000 1.107 9 T CB 1.027 69.936 68.868 0.068 0.000 0.916 9 T HN 0.401 nan 8.240 nan 0.000 0.517 10 P HA 0.361 nan 4.420 nan 0.000 0.276 10 P C -1.051 175.955 177.300 -0.490 0.000 1.244 10 P CA -0.430 62.438 63.100 -0.387 0.000 0.801 10 P CB 0.841 32.142 31.700 -0.664 0.000 1.006 11 V N 2.389 121.932 119.914 -0.618 0.000 2.555 11 V HA 0.424 4.545 4.120 0.003 0.000 0.302 11 V C -0.237 175.374 176.094 -0.806 0.000 1.038 11 V CA -0.383 61.618 62.300 -0.499 0.000 0.887 11 V CB 1.185 32.844 31.823 -0.274 0.000 0.991 11 V HN 0.376 nan 8.190 nan 0.000 0.434 12 F N 3.216 123.050 119.950 -0.193 0.000 2.508 12 F HA 0.664 5.191 4.527 0.000 0.000 0.325 12 F C 0.316 175.959 175.800 -0.261 0.000 1.090 12 F CA -0.836 57.053 58.000 -0.185 0.000 0.945 12 F CB 1.870 40.795 39.000 -0.125 0.000 1.156 12 F HN 0.146 nan 8.300 nan 0.000 0.463 13 K N 2.290 122.637 120.400 -0.089 0.000 2.376 13 K HA 0.342 4.664 4.320 0.003 0.000 0.257 13 K C -0.673 175.852 176.600 -0.125 0.000 0.939 13 K CA -0.633 55.542 56.287 -0.187 0.000 0.809 13 K CB 2.077 34.414 32.500 -0.271 0.000 1.121 13 K HN 0.702 nan 8.250 nan 0.000 0.425 14 E N 2.143 122.256 120.200 -0.145 0.000 2.366 14 E HA 0.207 4.558 4.350 0.003 0.000 0.266 14 E C -0.281 176.152 176.600 -0.278 0.000 1.051 14 E CA -0.237 56.058 56.400 -0.175 0.000 0.884 14 E CB 0.878 30.497 29.700 -0.135 0.000 1.006 14 E HN 0.088 nan 8.360 nan 0.000 0.417 15 K N 2.014 122.165 120.400 -0.416 0.000 2.502 15 K HA 0.206 4.528 4.320 0.003 0.000 0.257 15 K C 0.865 177.141 176.600 -0.539 0.000 0.938 15 K CA -0.459 55.431 56.287 -0.661 0.000 0.819 15 K CB 1.719 33.325 32.500 -1.491 0.000 1.333 15 K HN 0.569 nan 8.250 nan 0.000 0.434 16 I N -1.057 119.279 120.570 -0.390 0.000 2.335 16 I HA -0.124 4.048 4.170 0.003 0.000 0.251 16 I C 1.432 177.494 176.117 -0.091 0.000 1.129 16 I CA 1.223 62.421 61.300 -0.170 0.000 1.402 16 I CB -0.180 37.793 38.000 -0.045 0.000 1.069 16 I HN 0.623 nan 8.210 nan 0.000 0.424 17 W N 2.440 123.723 121.300 -0.028 0.000 3.290 17 W HA 0.535 5.198 4.660 0.005 0.000 0.287 17 W C 0.722 177.226 176.519 -0.024 0.000 1.288 17 W CA -0.288 57.032 57.345 -0.041 0.000 1.725 17 W CB -1.299 28.130 29.460 -0.052 0.000 1.103 17 W HN 0.056 nan 8.180 nan 0.000 0.670 18 G N 1.349 110.048 108.800 -0.168 0.000 2.616 18 G HA2 0.470 4.431 3.960 0.003 0.000 0.268 18 G HA3 0.470 4.431 3.960 0.003 0.000 0.268 18 G C -0.131 174.773 174.900 0.007 0.000 1.213 18 G CA 0.252 45.298 45.100 -0.091 0.000 0.926 18 G HN 0.229 nan 8.290 nan 0.000 0.523 19 G N -2.071 106.750 108.800 0.035 0.000 3.187 19 G HA2 0.476 4.437 3.960 0.003 0.000 0.175 19 G HA3 0.476 4.437 3.960 0.003 0.000 0.175 19 G C 0.473 175.390 174.900 0.028 0.000 1.112 19 G CA 0.816 45.936 45.100 0.033 0.000 0.821 19 G HN 1.172 nan 8.290 nan 0.000 0.636 20 T N -2.488 112.089 114.554 0.039 0.000 3.091 20 T HA 0.493 4.844 4.350 0.003 0.000 0.277 20 T C 1.942 176.683 174.700 0.068 0.000 0.996 20 T CA 1.307 63.428 62.100 0.034 0.000 0.897 20 T CB 0.806 69.681 68.868 0.011 0.000 1.109 20 T HN 0.840 nan 8.240 nan 0.000 0.534 21 A N 1.903 124.783 122.820 0.099 0.000 1.978 21 A HA 0.134 4.455 4.320 0.003 0.000 0.220 21 A C 2.139 179.853 177.584 0.216 0.000 1.170 21 A CA 1.152 53.265 52.037 0.127 0.000 0.636 21 A CB -0.854 18.233 19.000 0.145 0.000 0.810 21 A HN 0.564 nan 8.150 nan 0.000 0.448 22 L N -1.271 120.124 121.223 0.288 0.000 2.131 22 L HA -0.152 4.189 4.340 0.003 0.000 0.210 22 L C 2.763 179.845 176.870 0.353 0.000 1.092 22 L CA 1.646 56.775 54.840 0.482 0.000 0.759 22 L CB -0.371 41.993 42.059 0.508 0.000 0.903 22 L HN 0.483 nan 8.230 nan 0.000 0.435 23 R N -0.019 120.579 120.500 0.162 0.000 2.066 23 R HA -0.104 4.237 4.340 0.003 0.000 0.224 23 R C 1.716 178.034 176.300 0.030 0.000 1.122 23 R CA 1.324 57.469 56.100 0.075 0.000 0.974 23 R CB 0.005 30.314 30.300 0.015 0.000 0.871 23 R HN 0.262 nan 8.270 nan 0.000 0.435 24 D N 0.333 120.746 120.400 0.021 0.000 2.178 24 D HA -0.112 4.530 4.640 0.003 0.000 0.202 24 D C 1.773 178.026 176.300 -0.078 0.000 0.974 24 D CA 1.129 55.117 54.000 -0.020 0.000 0.841 24 D CB 0.039 40.832 40.800 -0.012 0.000 0.953 24 D HN 0.333 nan 8.370 nan 0.000 0.478 25 R N -1.078 119.350 120.500 -0.120 0.000 2.225 25 R HA 0.163 4.504 4.340 0.003 0.000 0.194 25 R C 1.209 177.140 176.300 -0.615 0.000 0.957 25 R CA 0.213 56.100 56.100 -0.355 0.000 1.042 25 R CB 0.192 30.231 30.300 -0.435 0.000 1.004 25 R HN 0.139 nan 8.270 nan 0.000 0.509 26 F N -0.331 119.523 119.950 -0.159 0.000 2.706 26 F HA 0.337 4.865 4.527 0.002 0.000 0.308 26 F C 1.318 176.840 175.800 -0.463 0.000 1.095 26 F CA 0.311 58.073 58.000 -0.398 0.000 1.244 26 F CB 0.962 39.513 39.000 -0.749 0.000 1.063 26 F HN 0.156 nan 8.300 nan 0.000 0.582 27 G N 0.041 108.765 108.800 -0.127 0.000 2.160 27 G HA2 -0.321 3.640 3.960 0.003 0.000 0.251 27 G HA3 -0.321 3.640 3.960 0.003 0.000 0.251 27 G C -0.163 174.764 174.900 0.045 0.000 1.008 27 G CA -0.222 44.848 45.100 -0.049 0.000 0.724 27 G HN 0.235 nan 8.290 nan 0.000 0.514 28 Y N 0.802 121.183 120.300 0.135 0.000 2.301 28 Y HA 0.574 5.125 4.550 0.002 0.000 0.328 28 Y C 1.222 177.051 175.900 -0.118 0.000 1.242 28 Y CA -0.805 57.331 58.100 0.060 0.000 1.323 28 Y CB 1.061 39.577 38.460 0.094 0.000 1.266 28 Y HN 0.083 nan 8.280 nan 0.000 0.527 29 S N 3.781 119.498 115.700 0.029 0.000 2.448 29 S HA 0.442 4.914 4.470 0.003 0.000 0.279 29 S C -0.190 174.182 174.600 -0.381 0.000 1.195 29 S CA -0.677 57.462 58.200 -0.101 0.000 1.051 29 S CB -0.753 62.430 63.200 -0.028 0.000 0.948 29 S HN 0.497 nan 8.310 nan 0.000 0.493 30 I N 1.727 122.091 120.570 -0.342 0.000 2.648 30 I HA 0.543 4.714 4.170 0.003 0.000 0.304 30 I C -1.613 174.367 176.117 -0.228 0.000 1.009 30 I CA -2.550 58.471 61.300 -0.465 0.000 1.114 30 I CB 1.472 39.255 38.000 -0.361 0.000 1.293 30 I HN 0.320 nan 8.210 nan 0.000 0.449 31 P HA -0.038 nan 4.420 nan 0.000 0.223 31 P C 0.304 177.557 177.300 -0.078 0.000 1.151 31 P CA 0.948 63.994 63.100 -0.090 0.000 0.787 31 P CB 0.167 31.834 31.700 -0.054 0.000 0.788 32 S N -2.241 113.408 115.700 -0.085 0.000 2.655 32 S HA 0.252 4.724 4.470 0.003 0.000 0.266 32 S C 0.262 174.824 174.600 -0.064 0.000 1.149 32 S CA -0.724 57.435 58.200 -0.068 0.000 0.818 32 S CB 0.853 64.012 63.200 -0.067 0.000 1.130 32 S HN -0.252 nan 8.310 nan 0.000 0.476 33 E N 0.662 120.832 120.200 -0.051 0.000 2.511 33 E HA 0.194 4.546 4.350 0.003 0.000 0.196 33 E C 0.173 176.748 176.600 -0.042 0.000 1.066 33 E CA 0.338 56.714 56.400 -0.040 0.000 0.871 33 E CB 0.285 29.966 29.700 -0.031 0.000 0.863 33 E HN 0.447 nan 8.360 nan 0.000 0.520 34 S N 0.709 116.372 115.700 -0.062 0.000 2.272 34 S HA 0.166 4.637 4.470 0.003 0.000 0.207 34 S C -0.577 173.950 174.600 -0.123 0.000 1.336 34 S CA -0.325 57.824 58.200 -0.084 0.000 1.259 34 S CB 0.121 63.265 63.200 -0.094 0.000 1.130 34 S HN -0.098 nan 8.310 nan 0.000 0.444 35 T N 1.148 115.651 114.554 -0.085 0.000 2.738 35 T HA 0.385 4.737 4.350 0.003 0.000 0.298 35 T C 1.364 176.021 174.700 -0.073 0.000 0.962 35 T CA -0.391 61.664 62.100 -0.074 0.000 0.972 35 T CB 1.395 70.247 68.868 -0.026 0.000 0.928 35 T HN 0.473 nan 8.240 nan 0.000 0.474 36 G N 2.631 111.288 108.800 -0.237 0.000 2.545 36 G HA2 0.129 4.091 3.960 0.003 0.000 0.212 36 G HA3 0.129 4.091 3.960 0.003 0.000 0.212 36 G C 0.238 175.158 174.900 0.034 0.000 1.144 36 G CA -0.094 44.797 45.100 -0.348 0.000 0.813 36 G HN 0.626 nan 8.290 nan 0.000 0.531 37 E N -0.978 119.273 120.200 0.086 0.000 2.293 37 E HA 0.425 4.777 4.350 0.003 0.000 0.270 37 E C -1.631 175.119 176.600 0.249 0.000 0.879 37 E CA -0.853 55.702 56.400 0.259 0.000 0.756 37 E CB 2.406 32.355 29.700 0.415 0.000 1.208 37 E HN 0.015 nan 8.360 nan 0.000 0.428 38 C N 3.968 123.379 119.300 0.184 0.000 2.271 38 C HA 0.452 4.914 4.460 0.003 0.000 0.323 38 C C -1.031 173.931 174.990 -0.047 0.000 1.245 38 C CA -0.694 58.239 59.018 -0.142 0.000 1.548 38 C CB -0.941 26.714 27.740 -0.142 0.000 2.214 38 C HN 0.738 nan 8.230 nan 0.000 0.477 39 W N 5.514 126.550 121.300 -0.439 0.000 2.497 39 W HA 0.456 5.119 4.660 0.005 0.000 0.354 39 W C 0.838 177.100 176.519 -0.429 0.000 1.111 39 W CA -0.266 56.881 57.345 -0.331 0.000 1.510 39 W CB -0.157 29.155 29.460 -0.246 0.000 1.466 39 W HN 0.935 nan 8.180 nan 0.000 0.409 40 A N 2.781 125.404 122.820 -0.328 0.000 1.874 40 A HA 0.122 4.444 4.320 0.003 0.000 0.214 40 A C 0.603 177.975 177.584 -0.353 0.000 1.189 40 A CA 1.027 52.713 52.037 -0.585 0.000 0.615 40 A CB -0.116 18.195 19.000 -1.148 0.000 0.830 40 A HN 0.366 nan 8.150 nan 0.000 0.443 41 I N -0.076 120.352 120.570 -0.236 0.000 2.466 41 I HA 0.374 4.545 4.170 0.003 0.000 0.279 41 I C -0.319 175.730 176.117 -0.113 0.000 1.033 41 I CA 0.208 61.431 61.300 -0.128 0.000 1.123 41 I CB 1.899 39.876 38.000 -0.039 0.000 1.237 41 I HN 0.068 nan 8.210 nan 0.000 0.460 42 S N 3.960 119.588 115.700 -0.120 0.000 2.547 42 S HA 0.851 5.322 4.470 0.003 0.000 0.281 42 S C 0.030 174.567 174.600 -0.105 0.000 1.118 42 S CA -0.127 58.037 58.200 -0.061 0.000 0.947 42 S CB 1.730 64.992 63.200 0.103 0.000 1.053 42 S HN 0.599 nan 8.310 nan 0.000 0.482 43 A N 3.268 126.039 122.820 -0.080 0.000 2.609 43 A HA 0.309 4.630 4.320 0.003 0.000 0.286 43 A C 0.176 177.757 177.584 -0.006 0.000 1.138 43 A CA -0.229 51.741 52.037 -0.112 0.000 0.960 43 A CB -0.153 18.708 19.000 -0.232 0.000 1.208 43 A HN 0.884 nan 8.150 nan 0.000 0.541 44 H N 0.993 120.083 119.070 0.033 0.000 2.610 44 H HA 0.200 4.758 4.556 0.002 0.000 0.336 44 H C -1.956 173.443 175.328 0.118 0.000 1.087 44 H CA -1.312 54.787 56.048 0.085 0.000 1.405 44 H CB 1.580 31.433 29.762 0.151 0.000 1.460 44 H HN -0.009 nan 8.280 nan 0.000 0.538 45 P HA -0.152 nan 4.420 nan 0.000 0.217 45 P C 0.866 178.244 177.300 0.130 0.000 1.148 45 P CA 1.786 64.861 63.100 -0.042 0.000 0.828 45 P CB 0.258 31.870 31.700 -0.147 0.000 0.783 46 K N -1.789 118.863 120.400 0.420 0.000 2.439 46 K HA 0.152 4.474 4.320 0.003 0.000 0.197 46 K C 0.952 177.506 176.600 -0.077 0.000 1.041 46 K CA 0.813 57.224 56.287 0.206 0.000 0.970 46 K CB -0.091 32.564 32.500 0.258 0.000 0.773 46 K HN 0.146 nan 8.250 nan 0.000 0.479 47 G N 2.724 111.568 108.800 0.074 0.000 4.193 47 G HA2 0.072 4.033 3.960 0.003 0.000 0.265 47 G HA3 0.072 4.033 3.960 0.003 0.000 0.265 47 G C -3.172 171.811 174.900 0.138 0.000 3.257 47 G CA -0.681 44.364 45.100 -0.092 0.000 0.596 47 G HN -0.161 nan 8.290 nan 0.000 0.281 48 P HA 0.351 nan 4.420 nan 0.000 0.279 48 P C 0.335 177.635 177.300 -0.001 0.000 1.239 48 P CA 0.082 63.209 63.100 0.044 0.000 0.789 48 P CB 1.729 33.436 31.700 0.012 0.000 0.933 49 S N 1.474 117.160 115.700 -0.023 0.000 2.592 49 S HA 0.402 4.873 4.470 0.003 0.000 0.271 49 S C 0.667 175.257 174.600 -0.017 0.000 1.326 49 S CA -0.204 57.974 58.200 -0.036 0.000 1.024 49 S CB 0.098 63.264 63.200 -0.057 0.000 0.921 49 S HN 0.677 nan 8.310 nan 0.000 0.527 50 T N -1.690 112.867 114.554 0.006 0.000 2.885 50 T HA 0.571 4.922 4.350 0.003 0.000 0.285 50 T C -0.338 174.397 174.700 0.058 0.000 1.019 50 T CA -0.885 61.233 62.100 0.030 0.000 1.010 50 T CB 0.812 69.699 68.868 0.033 0.000 1.022 50 T HN 0.251 nan 8.240 nan 0.000 0.466 51 V N 2.783 122.744 119.914 0.078 0.000 2.479 51 V HA 0.424 4.546 4.120 0.003 0.000 0.281 51 V C 1.473 177.638 176.094 0.118 0.000 1.031 51 V CA 0.185 62.553 62.300 0.114 0.000 1.038 51 V CB 0.306 32.214 31.823 0.141 0.000 0.981 51 V HN 1.199 nan 8.190 nan 0.000 0.478 52 A N 4.786 127.695 122.820 0.147 0.000 2.218 52 A HA 0.193 4.514 4.320 0.003 0.000 0.209 52 A C 0.813 178.455 177.584 0.096 0.000 1.168 52 A CA 0.429 52.539 52.037 0.122 0.000 0.804 52 A CB -0.306 18.779 19.000 0.142 0.000 0.834 52 A HN 0.914 nan 8.150 nan 0.000 0.482 53 N N -2.613 116.160 118.700 0.121 0.000 3.106 53 N HA 0.462 5.203 4.740 0.003 0.000 0.253 53 N C 0.281 175.835 175.510 0.075 0.000 1.506 53 N CA 0.246 53.345 53.050 0.082 0.000 0.876 53 N CB 0.140 38.680 38.487 0.089 0.000 1.452 53 N HN 1.042 nan 8.380 nan 0.000 0.542 54 G N -0.010 108.808 108.800 0.030 0.000 2.698 54 G HA2 -0.209 3.753 3.960 0.003 0.000 0.233 54 G HA3 -0.209 3.753 3.960 0.003 0.000 0.233 54 G C -1.986 172.856 174.900 -0.097 0.000 1.352 54 G CA 0.071 45.157 45.100 -0.023 0.000 0.879 54 G HN 0.573 nan 8.290 nan 0.000 0.567 55 P HA -0.010 nan 4.420 nan 0.000 0.216 55 P C 1.171 178.232 177.300 -0.399 0.000 1.150 55 P CA 1.797 64.650 63.100 -0.411 0.000 0.837 55 P CB -0.111 31.160 31.700 -0.716 0.000 0.786 56 Y N -1.020 119.261 120.300 -0.033 0.000 2.462 56 Y HA 0.130 4.680 4.550 0.001 0.000 0.293 56 Y C 1.078 176.988 175.900 0.016 0.000 1.195 56 Y CA -0.668 57.422 58.100 -0.017 0.000 1.276 56 Y CB -0.433 38.004 38.460 -0.038 0.000 1.082 56 Y HN -0.156 nan 8.280 nan 0.000 0.514 57 K N 0.861 121.321 120.400 0.099 0.000 2.504 57 K HA 0.077 4.399 4.320 0.003 0.000 0.278 57 K C 1.224 177.876 176.600 0.088 0.000 1.025 57 K CA 1.349 57.687 56.287 0.086 0.000 1.093 57 K CB -0.068 32.459 32.500 0.045 0.000 0.873 57 K HN 0.555 nan 8.250 nan 0.000 0.483 58 G N 3.124 111.975 108.800 0.085 0.000 2.258 58 G HA2 -0.205 3.756 3.960 0.003 0.000 0.233 58 G HA3 -0.205 3.756 3.960 0.003 0.000 0.233 58 G C -0.274 174.674 174.900 0.079 0.000 1.006 58 G CA -0.176 44.968 45.100 0.072 0.000 0.620 58 G HN 0.538 nan 8.290 nan 0.000 0.511 59 K N 2.195 122.660 120.400 0.108 0.000 2.237 59 K HA 0.494 4.816 4.320 0.003 0.000 0.270 59 K C 0.996 177.638 176.600 0.069 0.000 1.015 59 K CA 0.532 56.880 56.287 0.101 0.000 0.949 59 K CB 0.938 33.521 32.500 0.139 0.000 0.976 59 K HN 0.591 nan 8.250 nan 0.000 0.472 60 T N -1.441 113.142 114.554 0.048 0.000 2.874 60 T HA 0.235 4.587 4.350 0.003 0.000 0.281 60 T C 1.593 176.300 174.700 0.011 0.000 0.994 60 T CA -0.802 61.311 62.100 0.021 0.000 1.015 60 T CB 0.721 69.595 68.868 0.010 0.000 1.028 60 T HN 0.465 nan 8.240 nan 0.000 0.523 61 L N 0.529 121.731 121.223 -0.035 0.000 2.191 61 L HA -0.004 4.338 4.340 0.003 0.000 0.212 61 L C 2.431 179.271 176.870 -0.049 0.000 1.103 61 L CA 1.123 55.913 54.840 -0.083 0.000 0.769 61 L CB -0.404 41.494 42.059 -0.268 0.000 0.908 61 L HN 0.733 nan 8.230 nan 0.000 0.438 62 I N -0.466 120.083 120.570 -0.036 0.000 2.202 62 I HA -0.305 3.866 4.170 0.003 0.000 0.242 62 I C 2.307 178.468 176.117 0.075 0.000 1.091 62 I CA 1.321 62.624 61.300 0.006 0.000 1.368 62 I CB -0.255 37.739 38.000 -0.009 0.000 1.058 62 I HN 0.276 nan 8.210 nan 0.000 0.410 63 E N 0.774 121.007 120.200 0.055 0.000 2.077 63 E HA -0.209 4.143 4.350 0.003 0.000 0.193 63 E C 2.353 179.003 176.600 0.082 0.000 0.989 63 E CA 1.015 57.452 56.400 0.062 0.000 0.800 63 E CB -0.080 29.655 29.700 0.058 0.000 0.746 63 E HN 0.453 nan 8.360 nan 0.000 0.452 64 L N 0.548 121.831 121.223 0.101 0.000 2.046 64 L HA -0.168 4.174 4.340 0.003 0.000 0.208 64 L C 2.344 179.386 176.870 0.286 0.000 1.077 64 L CA 1.059 55.981 54.840 0.137 0.000 0.747 64 L CB -0.270 41.865 42.059 0.128 0.000 0.896 64 L HN 0.464 nan 8.230 nan 0.000 0.432 65 W N 1.094 122.397 121.300 0.005 0.000 2.388 65 W HA -0.181 4.480 4.660 0.001 0.000 0.294 65 W C 1.975 178.446 176.519 -0.079 0.000 1.212 65 W CA 1.519 58.764 57.345 -0.167 0.000 1.271 65 W CB 0.105 29.389 29.460 -0.293 0.000 1.126 65 W HN 0.277 nan 8.180 nan 0.000 0.535 66 E N 0.085 120.337 120.200 0.086 0.000 2.060 66 E HA -0.156 4.196 4.350 0.003 0.000 0.189 66 E C 1.806 178.334 176.600 -0.120 0.000 0.974 66 E CA 1.097 57.483 56.400 -0.023 0.000 0.808 66 E CB -0.315 29.409 29.700 0.040 0.000 0.768 66 E HN 0.342 nan 8.360 nan 0.000 0.453 67 E N -0.223 119.897 120.200 -0.133 0.000 2.318 67 E HA 0.004 4.356 4.350 0.003 0.000 0.193 67 E C 0.181 176.386 176.600 -0.658 0.000 0.998 67 E CA 0.480 56.674 56.400 -0.343 0.000 0.859 67 E CB 0.402 29.917 29.700 -0.308 0.000 0.812 67 E HN 0.215 nan 8.360 nan 0.000 0.492 68 H N -0.410 118.610 119.070 -0.084 0.000 2.597 68 H HA 0.213 4.770 4.556 0.002 0.000 0.225 68 H C 0.361 175.675 175.328 -0.024 0.000 1.422 68 H CA -0.208 55.784 56.048 -0.094 0.000 1.335 68 H CB 0.666 30.275 29.762 -0.255 0.000 1.783 68 H HN -0.091 nan 8.280 nan 0.000 0.513 69 R N 1.736 122.218 120.500 -0.031 0.000 2.241 69 R HA -0.108 4.234 4.340 0.003 0.000 0.224 69 R C 2.052 178.389 176.300 0.062 0.000 1.101 69 R CA 1.201 57.257 56.100 -0.073 0.000 0.995 69 R CB 0.192 30.293 30.300 -0.331 0.000 0.870 69 R HN 0.524 nan 8.270 nan 0.000 0.463 70 E N -0.232 119.998 120.200 0.050 0.000 2.204 70 E HA -0.138 4.213 4.350 0.003 0.000 0.195 70 E C 1.654 178.265 176.600 0.018 0.000 0.990 70 E CA 1.280 57.708 56.400 0.047 0.000 0.821 70 E CB -0.646 29.090 29.700 0.059 0.000 0.750 70 E HN 0.219 nan 8.360 nan 0.000 0.477 71 V N 0.430 120.306 119.914 -0.063 0.000 2.469 71 V HA -0.212 3.910 4.120 0.003 0.000 0.251 71 V C 1.362 177.210 176.094 -0.411 0.000 1.064 71 V CA 1.635 63.742 62.300 -0.321 0.000 1.066 71 V CB -0.651 30.788 31.823 -0.640 0.000 0.667 71 V HN 0.190 nan 8.190 nan 0.000 0.461 72 F N -0.050 119.902 119.950 0.002 0.000 2.837 72 F HA 0.521 5.049 4.527 0.002 0.000 0.298 72 F C 1.568 177.502 175.800 0.224 0.000 1.161 72 F CA 0.379 58.436 58.000 0.096 0.000 1.353 72 F CB -0.110 38.847 39.000 -0.072 0.000 0.951 72 F HN 0.152 nan 8.300 nan 0.000 0.508 73 G N 0.315 109.266 108.800 0.251 0.000 2.187 73 G HA2 -0.159 3.802 3.960 0.003 0.000 0.261 73 G HA3 -0.159 3.802 3.960 0.003 0.000 0.261 73 G C 1.304 176.283 174.900 0.132 0.000 1.000 73 G CA 0.300 45.512 45.100 0.186 0.000 0.718 73 G HN 1.227 nan 8.290 nan 0.000 0.519 74 G N -2.116 106.737 108.800 0.088 0.000 2.168 74 G HA2 0.022 3.984 3.960 0.003 0.000 0.257 74 G HA3 0.022 3.984 3.960 0.003 0.000 0.257 74 G C 1.154 176.047 174.900 -0.012 0.000 0.997 74 G CA 1.444 46.544 45.100 0.000 0.000 0.708 74 G HN 2.368 nan 8.290 nan 0.000 0.520 75 V N -2.255 117.696 119.914 0.062 0.000 2.901 75 V HA 0.457 4.578 4.120 0.003 0.000 0.307 75 V C 0.662 176.773 176.094 0.028 0.000 1.084 75 V CA -0.236 62.133 62.300 0.114 0.000 1.184 75 V CB 0.840 32.852 31.823 0.314 0.000 0.941 75 V HN 0.418 nan 8.190 nan 0.000 0.493 76 E N 2.377 122.632 120.200 0.093 0.000 2.349 76 E HA 0.646 4.998 4.350 0.003 0.000 0.262 76 E C 0.356 177.100 176.600 0.239 0.000 1.088 76 E CA 0.232 56.688 56.400 0.094 0.000 0.899 76 E CB 1.320 31.066 29.700 0.076 0.000 1.044 76 E HN 1.402 nan 8.360 nan 0.000 0.420 77 G N 1.603 110.549 108.800 0.244 0.000 2.351 77 G HA2 -0.090 3.872 3.960 0.003 0.000 0.472 77 G HA3 -0.090 3.872 3.960 0.003 0.000 0.472 77 G C -0.254 174.895 174.900 0.415 0.000 1.570 77 G CA -0.394 44.902 45.100 0.326 0.000 0.921 77 G HN 0.600 nan 8.290 nan 0.000 0.674 78 D N -0.068 120.481 120.400 0.249 0.000 2.317 78 D HA 0.022 4.663 4.640 0.003 0.000 0.211 78 D C 0.940 177.389 176.300 0.248 0.000 0.966 78 D CA 0.794 54.931 54.000 0.229 0.000 0.876 78 D CB 0.489 41.351 40.800 0.103 0.000 0.927 78 D HN 0.553 nan 8.370 nan 0.000 0.519 79 R N -1.167 119.372 120.500 0.064 0.000 2.707 79 R HA 0.316 4.657 4.340 0.003 0.000 0.272 79 R C -1.253 174.341 176.300 -1.175 0.000 1.011 79 R CA -1.005 54.840 56.100 -0.425 0.000 0.893 79 R CB 1.662 31.816 30.300 -0.243 0.000 1.233 79 R HN -0.035 nan 8.270 nan 0.000 0.464 80 F N 5.379 124.161 119.950 -1.947 0.000 2.612 80 F HA 0.056 4.586 4.527 0.005 0.000 0.389 80 F C -1.338 173.926 175.800 -0.894 0.000 1.055 80 F CA -1.251 55.572 58.000 -1.962 0.000 1.232 80 F CB 0.887 39.214 39.000 -1.121 0.000 1.044 80 F HN 0.446 nan 8.300 nan 0.000 0.560 81 P HA -0.088 nan 4.420 nan 0.000 0.223 81 P C -0.175 176.919 177.300 -0.343 0.000 1.151 81 P CA 1.363 64.163 63.100 -0.500 0.000 0.787 81 P CB 0.422 31.935 31.700 -0.311 0.000 0.788 82 L N -1.116 119.810 121.223 -0.494 0.000 2.256 82 L HA 0.638 4.979 4.340 0.003 0.000 0.261 82 L C -0.503 176.417 176.870 0.083 0.000 1.022 82 L CA -1.384 53.366 54.840 -0.150 0.000 0.828 82 L CB 1.695 43.680 42.059 -0.124 0.000 1.374 82 L HN -0.258 nan 8.230 nan 0.000 0.436 83 L N -0.112 121.093 121.223 -0.029 0.000 2.526 83 L HA 0.606 4.947 4.340 0.003 0.000 0.263 83 L C -1.228 175.530 176.870 -0.188 0.000 0.943 83 L CA 0.253 55.033 54.840 -0.100 0.000 0.859 83 L CB 2.265 44.178 42.059 -0.244 0.000 1.313 83 L HN 0.492 nan 8.230 nan 0.000 0.406 84 T N 4.276 118.721 114.554 -0.181 0.000 2.812 84 T HA 0.635 4.986 4.350 0.003 0.000 0.282 84 T C -0.768 173.777 174.700 -0.257 0.000 0.990 84 T CA -0.692 61.291 62.100 -0.196 0.000 0.960 84 T CB 1.350 70.141 68.868 -0.129 0.000 0.948 84 T HN 0.566 nan 8.240 nan 0.000 0.438 85 K N 2.258 122.523 120.400 -0.226 0.000 2.395 85 K HA 0.671 4.992 4.320 0.003 0.000 0.247 85 K C -1.108 175.446 176.600 -0.076 0.000 0.973 85 K CA -0.928 55.243 56.287 -0.193 0.000 0.828 85 K CB 2.367 34.741 32.500 -0.210 0.000 1.272 85 K HN 0.349 nan 8.250 nan 0.000 0.439 86 L N 3.121 124.324 121.223 -0.033 0.000 2.313 86 L HA 0.487 4.829 4.340 0.003 0.000 0.283 86 L C -1.024 175.925 176.870 0.132 0.000 1.013 86 L CA -0.834 54.034 54.840 0.047 0.000 0.816 86 L CB 0.949 43.014 42.059 0.009 0.000 1.236 86 L HN 0.347 nan 8.230 nan 0.000 0.419 87 L N 2.867 124.182 121.223 0.153 0.000 2.333 87 L HA 0.400 4.742 4.340 0.003 0.000 0.280 87 L C -0.688 176.325 176.870 0.239 0.000 1.004 87 L CA -0.589 54.387 54.840 0.226 0.000 0.820 87 L CB 1.966 44.118 42.059 0.154 0.000 1.247 87 L HN 0.449 nan 8.230 nan 0.000 0.416 88 D N 3.201 123.795 120.400 0.323 0.000 2.485 88 D HA 0.236 4.877 4.640 0.003 0.000 0.221 88 D C -0.635 175.879 176.300 0.357 0.000 1.112 88 D CA -0.287 53.878 54.000 0.275 0.000 0.911 88 D CB 1.199 42.143 40.800 0.241 0.000 1.019 88 D HN 0.118 nan 8.370 nan 0.000 0.516 89 V N 6.039 126.079 119.914 0.210 0.000 2.299 89 V HA 0.145 4.266 4.120 0.003 0.000 0.255 89 V C 1.705 177.861 176.094 0.103 0.000 1.100 89 V CA -0.372 62.014 62.300 0.142 0.000 0.938 89 V CB 0.793 32.514 31.823 -0.169 0.000 1.139 89 V HN 0.486 nan 8.190 nan 0.000 0.490 90 K N 3.063 123.577 120.400 0.190 0.000 2.098 90 K HA 0.109 4.431 4.320 0.003 0.000 0.203 90 K C 0.586 177.217 176.600 0.051 0.000 1.051 90 K CA 0.870 57.216 56.287 0.099 0.000 0.957 90 K CB 0.485 33.046 32.500 0.102 0.000 0.738 90 K HN 0.750 nan 8.250 nan 0.000 0.447 91 E N 0.614 120.869 120.200 0.090 0.000 2.378 91 E HA 0.147 4.499 4.350 0.003 0.000 0.265 91 E C -1.291 175.254 176.600 -0.091 0.000 0.932 91 E CA -0.989 55.408 56.400 -0.005 0.000 0.795 91 E CB 1.276 30.989 29.700 0.022 0.000 1.296 91 E HN 0.066 nan 8.360 nan 0.000 0.438 92 D N 2.007 122.272 120.400 -0.226 0.000 2.472 92 D HA 0.013 4.654 4.640 0.003 0.000 0.237 92 D C 0.224 176.325 176.300 -0.332 0.000 1.141 92 D CA 0.487 54.299 54.000 -0.314 0.000 0.875 92 D CB 0.681 41.208 40.800 -0.455 0.000 1.192 92 D HN 0.402 nan 8.370 nan 0.000 0.450 93 T N -1.768 112.513 114.554 -0.455 0.000 2.862 93 T HA 0.452 4.804 4.350 0.003 0.000 0.276 93 T C 0.497 175.104 174.700 -0.156 0.000 0.974 93 T CA -0.945 60.800 62.100 -0.593 0.000 0.966 93 T CB 0.903 69.221 68.868 -0.916 0.000 1.072 93 T HN 0.303 nan 8.240 nan 0.000 0.538 94 S N 0.513 116.139 115.700 -0.124 0.000 2.593 94 S HA 0.369 4.841 4.470 0.003 0.000 0.269 94 S C 0.291 174.764 174.600 -0.211 0.000 1.334 94 S CA -1.027 57.090 58.200 -0.138 0.000 1.015 94 S CB -0.177 62.965 63.200 -0.097 0.000 0.912 94 S HN 0.613 nan 8.310 nan 0.000 0.541 95 I N 2.875 123.274 120.570 -0.283 0.000 2.416 95 I HA 0.388 4.559 4.170 0.003 0.000 0.288 95 I C 0.620 176.596 176.117 -0.236 0.000 1.051 95 I CA 0.052 61.189 61.300 -0.271 0.000 1.375 95 I CB -0.163 37.651 38.000 -0.310 0.000 1.407 95 I HN 0.921 nan 8.210 nan 0.000 0.516 96 K N 5.070 125.260 120.400 -0.350 0.000 2.533 96 K HA 0.812 5.134 4.320 0.003 0.000 0.284 96 K C -1.845 174.512 176.600 -0.406 0.000 1.025 96 K CA -0.831 55.261 56.287 -0.324 0.000 0.900 96 K CB 2.599 34.898 32.500 -0.334 0.000 1.519 96 K HN 0.238 nan 8.250 nan 0.000 0.432 97 V N 0.747 120.493 119.914 -0.280 0.000 2.932 97 V HA 0.433 4.555 4.120 0.003 0.000 0.307 97 V C -1.798 174.099 176.094 -0.329 0.000 1.147 97 V CA -0.553 61.632 62.300 -0.192 0.000 0.951 97 V CB 2.058 33.868 31.823 -0.023 0.000 1.031 97 V HN 0.851 nan 8.190 nan 0.000 0.426 98 H N 5.942 125.003 119.070 -0.015 0.000 2.457 98 H HA 0.547 5.105 4.556 0.002 0.000 0.335 98 H C -2.540 172.707 175.328 -0.136 0.000 1.115 98 H CA -1.837 54.118 56.048 -0.155 0.000 1.219 98 H CB 2.197 31.874 29.762 -0.142 0.000 1.471 98 H HN 0.546 nan 8.280 nan 0.000 0.491 99 P HA 0.015 nan 4.420 nan 0.000 0.276 99 P C -0.265 177.061 177.300 0.044 0.000 1.261 99 P CA -0.477 62.663 63.100 0.067 0.000 0.800 99 P CB 1.384 33.253 31.700 0.282 0.000 1.066 100 D N -0.065 120.390 120.400 0.090 0.000 2.478 100 D HA 0.049 4.690 4.640 0.003 0.000 0.269 100 D C 0.628 176.989 176.300 0.102 0.000 1.232 100 D CA -0.202 53.834 54.000 0.060 0.000 1.059 100 D CB -0.224 40.644 40.800 0.113 0.000 1.104 100 D HN 0.153 nan 8.370 nan 0.000 0.566 101 D N -1.202 119.258 120.400 0.099 0.000 2.117 101 D HA -0.186 4.456 4.640 0.003 0.000 0.197 101 D C 1.614 178.004 176.300 0.150 0.000 0.987 101 D CA 1.119 55.184 54.000 0.108 0.000 0.829 101 D CB -0.554 40.324 40.800 0.129 0.000 0.961 101 D HN 0.473 nan 8.370 nan 0.000 0.460 102 Y N 0.477 120.834 120.300 0.094 0.000 2.070 102 Y HA -0.324 4.228 4.550 0.003 0.000 0.280 102 Y C 2.347 178.314 175.900 0.111 0.000 1.148 102 Y CA 1.581 59.737 58.100 0.093 0.000 1.125 102 Y CB -0.923 37.598 38.460 0.101 0.000 0.975 102 Y HN -0.014 nan 8.280 nan 0.000 0.492 103 Y N 0.273 120.522 120.300 -0.084 0.000 2.224 103 Y HA -0.149 4.402 4.550 0.002 0.000 0.289 103 Y C 2.463 178.315 175.900 -0.080 0.000 1.146 103 Y CA 1.600 59.609 58.100 -0.151 0.000 1.182 103 Y CB -0.646 37.854 38.460 0.067 0.000 0.983 103 Y HN 0.242 nan 8.280 nan 0.000 0.524 104 A N -0.472 122.426 122.820 0.130 0.000 1.929 104 A HA -0.009 4.313 4.320 0.003 0.000 0.216 104 A C 2.442 180.008 177.584 -0.030 0.000 1.176 104 A CA 1.398 53.481 52.037 0.077 0.000 0.628 104 A CB -1.484 17.548 19.000 0.054 0.000 0.816 104 A HN 0.532 nan 8.150 nan 0.000 0.444 105 G N 0.706 109.468 108.800 -0.064 0.000 2.414 105 G HA2 -0.230 3.732 3.960 0.003 0.000 0.215 105 G HA3 -0.230 3.732 3.960 0.003 0.000 0.215 105 G C 1.303 176.114 174.900 -0.149 0.000 1.188 105 G CA 0.992 46.044 45.100 -0.080 0.000 0.783 105 G HN 0.785 nan 8.290 nan 0.000 0.537 106 E N -0.116 119.912 120.200 -0.287 0.000 2.526 106 E HA 0.071 4.423 4.350 0.003 0.000 0.198 106 E C 1.092 177.497 176.600 -0.325 0.000 1.091 106 E CA 0.526 56.723 56.400 -0.339 0.000 0.880 106 E CB -0.027 29.342 29.700 -0.551 0.000 0.873 106 E HN 0.405 nan 8.360 nan 0.000 0.527 107 N N -0.150 118.393 118.700 -0.262 0.000 2.113 107 N HA 0.005 4.746 4.740 0.003 0.000 0.236 107 N C -0.001 175.470 175.510 -0.065 0.000 1.263 107 N CA 0.079 53.004 53.050 -0.209 0.000 0.831 107 N CB 0.820 39.102 38.487 -0.341 0.000 1.259 107 N HN 0.061 nan 8.380 nan 0.000 0.469 108 E N 1.689 121.872 120.200 -0.029 0.000 2.736 108 E HA 0.163 4.514 4.350 0.003 0.000 0.208 108 E C -0.759 175.840 176.600 -0.001 0.000 0.996 108 E CA -0.110 56.299 56.400 0.015 0.000 1.104 108 E CB 0.090 29.819 29.700 0.047 0.000 1.111 108 E HN 0.241 nan 8.360 nan 0.000 0.455 109 E N 0.206 120.393 120.200 -0.022 0.000 2.240 109 E HA -0.252 4.099 4.350 0.003 0.000 0.194 109 E C 0.690 177.281 176.600 -0.016 0.000 1.385 109 E CA 0.313 56.702 56.400 -0.019 0.000 0.686 109 E CB -1.654 28.042 29.700 -0.007 0.000 1.125 109 E HN 0.597 nan 8.360 nan 0.000 0.359 110 G N 0.691 109.478 108.800 -0.022 0.000 2.189 110 G HA2 -0.410 3.552 3.960 0.003 0.000 0.267 110 G HA3 -0.410 3.552 3.960 0.003 0.000 0.267 110 G C 0.183 175.077 174.900 -0.009 0.000 0.975 110 G CA 0.745 45.836 45.100 -0.014 0.000 0.644 110 G HN 0.496 nan 8.290 nan 0.000 0.537 111 E N 0.142 120.339 120.200 -0.006 0.000 2.398 111 E HA 0.510 4.862 4.350 0.003 0.000 0.263 111 E C 1.197 177.794 176.600 -0.004 0.000 1.046 111 E CA -0.444 55.956 56.400 -0.000 0.000 0.908 111 E CB 0.221 29.931 29.700 0.016 0.000 0.963 111 E HN 0.373 nan 8.360 nan 0.000 0.431 112 L N 2.559 123.775 121.223 -0.011 0.000 2.472 112 L HA 0.321 4.663 4.340 0.003 0.000 0.260 112 L C 1.229 178.074 176.870 -0.041 0.000 1.209 112 L CA 0.021 54.849 54.840 -0.019 0.000 0.817 112 L CB 0.453 42.492 42.059 -0.033 0.000 1.106 112 L HN 0.696 nan 8.230 nan 0.000 0.479 113 G N 0.192 108.960 108.800 -0.054 0.000 2.553 113 G HA2 0.273 4.234 3.960 0.003 0.000 0.278 113 G HA3 0.273 4.234 3.960 0.003 0.000 0.278 113 G C -0.573 174.220 174.900 -0.179 0.000 1.349 113 G CA -0.254 44.794 45.100 -0.086 0.000 1.037 113 G HN 0.610 nan 8.290 nan 0.000 0.508 114 K N -0.078 120.188 120.400 -0.223 0.000 2.895 114 K HA 0.314 4.636 4.320 0.003 0.000 0.191 114 K C -0.446 175.934 176.600 -0.367 0.000 1.117 114 K CA -0.290 55.794 56.287 -0.338 0.000 0.988 114 K CB 0.502 32.693 32.500 -0.516 0.000 1.181 114 K HN 0.415 nan 8.250 nan 0.000 0.598 115 T N 2.183 116.481 114.554 -0.428 0.000 2.913 115 T HA 0.197 4.549 4.350 0.003 0.000 0.297 115 T C -0.382 174.174 174.700 -0.241 0.000 1.029 115 T CA -0.104 61.733 62.100 -0.438 0.000 1.104 115 T CB 0.850 69.313 68.868 -0.675 0.000 0.964 115 T HN 0.698 nan 8.240 nan 0.000 0.532 116 E N -0.008 120.010 120.200 -0.303 0.000 2.425 116 E HA 0.678 5.029 4.350 0.003 0.000 0.272 116 E C -1.371 175.001 176.600 -0.380 0.000 1.061 116 E CA -1.142 55.100 56.400 -0.263 0.000 0.877 116 E CB 1.117 30.564 29.700 -0.420 0.000 1.590 116 E HN 0.768 nan 8.360 nan 0.000 0.462 117 C N -1.911 117.112 119.300 -0.461 0.000 3.285 117 C HA 0.813 5.275 4.460 0.003 0.000 0.325 117 C C -1.754 172.985 174.990 -0.419 0.000 1.304 117 C CA -0.671 58.028 59.018 -0.532 0.000 1.319 117 C CB 0.924 28.559 27.740 -0.174 0.000 1.640 117 C HN 0.750 nan 8.230 nan 0.000 0.477 118 W N 1.281 122.319 121.300 -0.437 0.000 2.739 118 W HA 0.529 5.191 4.660 0.002 0.000 0.331 118 W C -0.987 175.364 176.519 -0.281 0.000 1.049 118 W CA -0.860 56.327 57.345 -0.264 0.000 1.234 118 W CB 1.308 30.684 29.460 -0.141 0.000 1.404 118 W HN 0.915 nan 8.180 nan 0.000 0.477 119 Y N 4.316 124.644 120.300 0.048 0.000 2.328 119 Y HA 0.471 5.022 4.550 0.002 0.000 0.337 119 Y C -0.191 175.746 175.900 0.062 0.000 0.966 119 Y CA -1.071 57.035 58.100 0.010 0.000 1.136 119 Y CB 0.840 39.317 38.460 0.029 0.000 1.170 119 Y HN 0.173 nan 8.280 nan 0.000 0.470 120 I N 8.720 128.891 120.570 -0.665 0.000 2.308 120 I HA 0.055 4.226 4.170 0.003 0.000 0.293 120 I C 1.090 176.887 176.117 -0.533 0.000 1.078 120 I CA 0.320 61.372 61.300 -0.413 0.000 1.292 120 I CB 0.305 38.166 38.000 -0.231 0.000 1.423 120 I HN 0.866 nan 8.210 nan 0.000 0.493 121 I N 3.494 123.988 120.570 -0.126 0.000 2.286 121 I HA -0.110 4.061 4.170 0.003 0.000 0.245 121 I C 0.597 176.753 176.117 0.064 0.000 1.104 121 I CA 1.379 62.753 61.300 0.124 0.000 1.397 121 I CB 0.100 38.283 38.000 0.305 0.000 1.072 121 I HN 0.580 nan 8.210 nan 0.000 0.417 122 D N -1.270 119.146 120.400 0.027 0.000 2.648 122 D HA 0.411 5.053 4.640 0.003 0.000 0.244 122 D C -1.632 174.664 176.300 -0.006 0.000 1.244 122 D CA -0.399 53.611 54.000 0.017 0.000 0.772 122 D CB 2.108 42.931 40.800 0.038 0.000 1.379 122 D HN 0.237 nan 8.370 nan 0.000 0.428 123 C N -0.067 119.226 119.300 -0.011 0.000 3.312 123 C HA 0.672 5.133 4.460 0.003 0.000 0.332 123 C C -0.796 174.185 174.990 -0.015 0.000 1.340 123 C CA -1.110 57.894 59.018 -0.023 0.000 1.265 123 C CB 0.741 28.455 27.740 -0.043 0.000 1.563 123 C HN 0.598 nan 8.230 nan 0.000 0.471 124 K N 0.979 121.368 120.400 -0.019 0.000 2.319 124 K HA 0.154 4.475 4.320 0.003 0.000 0.265 124 K C 1.077 177.670 176.600 -0.013 0.000 1.000 124 K CA 0.052 56.330 56.287 -0.014 0.000 0.943 124 K CB 0.805 33.294 32.500 -0.018 0.000 0.950 124 K HN 0.783 nan 8.250 nan 0.000 0.485 125 E N 1.317 121.513 120.200 -0.006 0.000 2.147 125 E HA -0.252 4.100 4.350 0.003 0.000 0.199 125 E C 1.084 177.681 176.600 -0.004 0.000 1.005 125 E CA 1.618 58.017 56.400 -0.002 0.000 0.810 125 E CB 0.030 29.731 29.700 0.002 0.000 0.736 125 E HN 0.534 nan 8.360 nan 0.000 0.460 126 N N 0.068 118.762 118.700 -0.009 0.000 2.268 126 N HA 0.074 4.816 4.740 0.003 0.000 0.204 126 N C -0.218 175.278 175.510 -0.022 0.000 1.124 126 N CA 0.253 53.296 53.050 -0.011 0.000 0.838 126 N CB 0.077 38.558 38.487 -0.011 0.000 0.994 126 N HN -0.043 nan 8.380 nan 0.000 0.489 127 A N 0.505 123.308 122.820 -0.029 0.000 2.520 127 A HA 0.282 4.603 4.320 0.003 0.000 0.235 127 A C 0.111 177.661 177.584 -0.057 0.000 1.065 127 A CA 0.153 52.160 52.037 -0.050 0.000 0.764 127 A CB 0.237 19.201 19.000 -0.059 0.000 1.002 127 A HN 0.483 nan 8.150 nan 0.000 0.502 128 E N -0.448 119.703 120.200 -0.082 0.000 2.456 128 E HA 0.688 5.039 4.350 0.003 0.000 0.276 128 E C -0.944 175.571 176.600 -0.143 0.000 0.981 128 E CA -0.651 55.695 56.400 -0.090 0.000 0.814 128 E CB 2.025 31.691 29.700 -0.057 0.000 1.382 128 E HN 0.736 nan 8.360 nan 0.000 0.459 129 I N -2.186 118.295 120.570 -0.148 0.000 2.969 129 I HA 0.577 4.748 4.170 0.003 0.000 0.307 129 I C -1.024 175.069 176.117 -0.039 0.000 1.149 129 I CA -1.177 60.029 61.300 -0.157 0.000 1.008 129 I CB 1.741 39.599 38.000 -0.236 0.000 1.232 129 I HN 0.407 nan 8.210 nan 0.000 0.435 130 I N 3.680 124.266 120.570 0.027 0.000 2.321 130 I HA 0.326 4.497 4.170 0.003 0.000 0.291 130 I C -1.464 174.763 176.117 0.184 0.000 0.998 130 I CA -0.494 60.850 61.300 0.073 0.000 1.227 130 I CB 1.291 39.313 38.000 0.037 0.000 1.368 130 I HN 0.551 nan 8.210 nan 0.000 0.466 131 Y N 6.389 126.675 120.300 -0.023 0.000 2.344 131 Y HA 0.569 5.120 4.550 0.002 0.000 0.328 131 Y C 0.197 175.922 175.900 -0.291 0.000 1.067 131 Y CA -0.064 57.997 58.100 -0.065 0.000 1.247 131 Y CB 1.095 39.523 38.460 -0.054 0.000 1.113 131 Y HN 0.782 nan 8.280 nan 0.000 0.465 132 G N 3.581 111.999 108.800 -0.637 0.000 2.728 132 G HA2 0.084 4.045 3.960 0.003 0.000 0.294 132 G HA3 0.084 4.045 3.960 0.003 0.000 0.294 132 G C -1.364 173.324 174.900 -0.354 0.000 1.342 132 G CA 0.014 44.481 45.100 -1.056 0.000 0.866 132 G HN 1.493 nan 8.290 nan 0.000 0.534 133 H N -4.307 114.644 119.070 -0.198 0.000 2.960 133 H HA 0.767 5.324 4.556 0.002 0.000 0.323 133 H C 0.896 176.253 175.328 0.049 0.000 1.326 133 H CA 0.366 56.400 56.048 -0.022 0.000 1.124 133 H CB 1.011 30.777 29.762 0.006 0.000 1.853 133 H HN 1.028 nan 8.280 nan 0.000 0.536 134 T N -2.133 112.550 114.554 0.216 0.000 3.086 134 T HA 0.501 4.852 4.350 0.003 0.000 0.250 134 T C 0.913 175.743 174.700 0.216 0.000 1.074 134 T CA -0.004 62.188 62.100 0.153 0.000 0.988 134 T CB -0.458 68.469 68.868 0.098 0.000 0.988 134 T HN 0.816 nan 8.240 nan 0.000 0.530 135 A N 1.615 124.690 122.820 0.426 0.000 2.520 135 A HA 0.426 4.748 4.320 0.003 0.000 0.245 135 A C 1.271 178.983 177.584 0.214 0.000 1.072 135 A CA -0.469 51.704 52.037 0.227 0.000 0.761 135 A CB 0.169 19.201 19.000 0.053 0.000 1.004 135 A HN 0.510 nan 8.150 nan 0.000 0.499 136 R N 0.743 121.307 120.500 0.107 0.000 2.254 136 R HA 0.099 4.441 4.340 0.003 0.000 0.195 136 R C 0.256 176.594 176.300 0.064 0.000 0.957 136 R CA 0.993 57.141 56.100 0.080 0.000 1.024 136 R CB 0.131 30.460 30.300 0.047 0.000 0.952 136 R HN 0.852 nan 8.270 nan 0.000 0.484 137 S N -1.475 114.254 115.700 0.048 0.000 2.607 137 S HA 0.318 4.789 4.470 0.003 0.000 0.273 137 S C 0.124 174.723 174.600 -0.002 0.000 1.148 137 S CA -1.085 57.129 58.200 0.023 0.000 0.833 137 S CB 2.238 65.443 63.200 0.008 0.000 1.130 137 S HN -0.125 nan 8.310 nan 0.000 0.470 138 K N 0.510 120.900 120.400 -0.017 0.000 2.147 138 K HA -0.057 4.264 4.320 0.003 0.000 0.205 138 K C 1.661 178.226 176.600 -0.058 0.000 1.049 138 K CA 1.723 57.980 56.287 -0.050 0.000 0.936 138 K CB -0.643 31.825 32.500 -0.054 0.000 0.722 138 K HN 0.696 nan 8.250 nan 0.000 0.446 139 T N 1.203 115.732 114.554 -0.042 0.000 2.788 139 T HA -0.166 4.185 4.350 0.003 0.000 0.268 139 T C 1.782 176.457 174.700 -0.040 0.000 1.044 139 T CA 1.361 63.436 62.100 -0.042 0.000 1.139 139 T CB -0.045 68.804 68.868 -0.031 0.000 0.867 139 T HN 0.404 nan 8.240 nan 0.000 0.454 140 E N 0.402 120.582 120.200 -0.034 0.000 2.106 140 E HA -0.100 4.252 4.350 0.003 0.000 0.192 140 E C 2.144 178.710 176.600 -0.057 0.000 0.984 140 E CA 0.577 56.956 56.400 -0.036 0.000 0.806 140 E CB -0.163 29.528 29.700 -0.015 0.000 0.750 140 E HN 0.291 nan 8.360 nan 0.000 0.458 141 L N 0.502 121.681 121.223 -0.074 0.000 2.012 141 L HA -0.162 4.180 4.340 0.003 0.000 0.210 141 L C 2.218 179.052 176.870 -0.061 0.000 1.073 141 L CA 1.528 56.298 54.840 -0.117 0.000 0.748 141 L CB -0.553 41.399 42.059 -0.179 0.000 0.891 141 L HN 0.059 nan 8.230 nan 0.000 0.431 142 V N -0.711 119.183 119.914 -0.033 0.000 2.407 142 V HA -0.195 3.926 4.120 0.003 0.000 0.248 142 V C 1.595 177.711 176.094 0.038 0.000 1.055 142 V CA 1.518 63.847 62.300 0.049 0.000 1.049 142 V CB -1.095 30.708 31.823 -0.033 0.000 0.662 142 V HN 0.505 nan 8.190 nan 0.000 0.455 146 N N 1.565 120.118 118.700 -0.245 0.000 2.142 146 N HA -0.078 4.664 4.740 0.003 0.000 0.186 146 N C 1.633 177.003 175.510 -0.233 0.000 1.023 146 N CA 2.069 55.006 53.050 -0.189 0.000 0.852 146 N CB -0.100 38.357 38.487 -0.050 0.000 0.998 146 N HN 0.438 nan 8.380 nan 0.000 0.424 147 S N -0.544 114.995 115.700 -0.269 0.000 2.710 147 S HA 0.229 4.700 4.470 0.003 0.000 0.224 147 S C 1.255 175.622 174.600 -0.388 0.000 0.948 147 S CA 0.209 58.256 58.200 -0.255 0.000 0.949 147 S CB -0.418 62.661 63.200 -0.201 0.000 0.778 147 S HN 0.382 nan 8.310 nan 0.000 0.498 148 G N 2.077 110.514 108.800 -0.606 0.000 2.361 148 G HA2 -0.314 3.648 3.960 0.003 0.000 0.294 148 G HA3 -0.314 3.648 3.960 0.003 0.000 0.294 148 G C -0.060 174.162 174.900 -1.129 0.000 1.004 148 G CA 0.482 44.987 45.100 -0.993 0.000 0.870 148 G HN 0.691 nan 8.290 nan 0.000 0.510 149 D N -0.465 119.412 120.400 -0.871 0.000 2.608 149 D HA 0.262 4.903 4.640 0.003 0.000 0.224 149 D C 1.321 177.332 176.300 -0.482 0.000 1.123 149 D CA -0.764 52.925 54.000 -0.518 0.000 1.030 149 D CB -0.538 40.077 40.800 -0.309 0.000 1.093 149 D HN 0.534 nan 8.370 nan 0.000 0.497 150 W N 1.023 122.244 121.300 -0.131 0.000 2.388 150 W HA -0.031 4.631 4.660 0.003 0.000 0.294 150 W C 2.218 178.712 176.519 -0.042 0.000 1.212 150 W CA 0.240 57.522 57.345 -0.106 0.000 1.271 150 W CB -0.055 29.325 29.460 -0.134 0.000 1.126 150 W HN 0.335 nan 8.180 nan 0.000 0.535 151 E N 0.339 120.631 120.200 0.153 0.000 2.110 151 E HA -0.150 4.201 4.350 0.003 0.000 0.193 151 E C 2.457 179.094 176.600 0.062 0.000 0.988 151 E CA 1.513 57.974 56.400 0.102 0.000 0.804 151 E CB -0.501 29.241 29.700 0.069 0.000 0.745 151 E HN 0.271 nan 8.360 nan 0.000 0.458 152 G N 0.764 109.575 108.800 0.018 0.000 2.408 152 G HA2 -0.175 3.787 3.960 0.003 0.000 0.215 152 G HA3 -0.175 3.787 3.960 0.003 0.000 0.215 152 G C 1.421 176.336 174.900 0.025 0.000 1.156 152 G CA 0.490 45.593 45.100 0.007 0.000 0.793 152 G HN 0.247 nan 8.290 nan 0.000 0.535 153 L N 0.548 121.783 121.223 0.020 0.000 2.007 153 L HA 0.354 4.696 4.340 0.003 0.000 0.205 153 L C 1.209 178.160 176.870 0.136 0.000 1.073 153 L CA 0.723 55.599 54.840 0.060 0.000 0.744 153 L CB -0.582 41.480 42.059 0.004 0.000 0.898 153 L HN 0.043 nan 8.230 nan 0.000 0.435 154 L N 1.239 122.560 121.223 0.164 0.000 2.456 154 L HA 0.147 4.489 4.340 0.003 0.000 0.272 154 L C 0.262 177.191 176.870 0.097 0.000 1.189 154 L CA 0.071 55.001 54.840 0.149 0.000 0.846 154 L CB 0.056 42.216 42.059 0.167 0.000 1.111 154 L HN 0.155 nan 8.230 nan 0.000 0.475 155 R N 2.886 123.423 120.500 0.062 0.000 2.294 155 R HA 0.512 4.854 4.340 0.003 0.000 0.319 155 R C -0.699 175.636 176.300 0.058 0.000 0.984 155 R CA -0.703 55.427 56.100 0.051 0.000 0.861 155 R CB 1.525 31.838 30.300 0.021 0.000 1.104 155 R HN 0.557 nan 8.270 nan 0.000 0.451 156 R N 2.653 123.187 120.500 0.055 0.000 2.664 156 R HA 0.549 4.891 4.340 0.003 0.000 0.286 156 R C -0.470 175.848 176.300 0.030 0.000 0.967 156 R CA -0.642 55.480 56.100 0.038 0.000 0.933 156 R CB 1.692 32.010 30.300 0.030 0.000 1.146 156 R HN 0.438 nan 8.270 nan 0.000 0.468 157 I N 2.141 122.707 120.570 -0.006 0.000 2.499 157 I HA 0.274 4.445 4.170 0.003 0.000 0.288 157 I C -0.406 175.689 176.117 -0.038 0.000 1.048 157 I CA -0.849 60.439 61.300 -0.020 0.000 1.062 157 I CB 2.191 40.141 38.000 -0.083 0.000 1.238 157 I HN 0.336 nan 8.210 nan 0.000 0.426 158 K N 6.898 127.300 120.400 0.004 0.000 2.339 158 K HA 0.438 4.759 4.320 0.003 0.000 0.286 158 K C -0.294 176.324 176.600 0.030 0.000 1.050 158 K CA -0.117 56.173 56.287 0.005 0.000 0.956 158 K CB 0.939 33.450 32.500 0.019 0.000 0.990 158 K HN 0.518 nan 8.250 nan 0.000 0.475 159 I N -0.311 120.265 120.570 0.011 0.000 3.076 159 I HA 0.552 4.724 4.170 0.003 0.000 0.313 159 I C -0.572 175.570 176.117 0.042 0.000 1.053 159 I CA -0.985 60.353 61.300 0.063 0.000 1.048 159 I CB 1.691 39.708 38.000 0.027 0.000 1.264 159 I HN 0.552 nan 8.210 nan 0.000 0.498 160 K N 1.247 121.677 120.400 0.051 0.000 2.555 160 K HA 0.639 4.960 4.320 0.003 0.000 0.279 160 K C -3.216 173.379 176.600 -0.008 0.000 0.986 160 K CA -1.846 54.454 56.287 0.021 0.000 0.880 160 K CB 1.416 33.936 32.500 0.034 0.000 1.474 160 K HN 0.225 nan 8.250 nan 0.000 0.433 161 P HA 0.051 nan 4.420 nan 0.000 0.265 161 P C 0.445 177.720 177.300 -0.041 0.000 1.193 161 P CA 1.469 64.543 63.100 -0.044 0.000 0.765 161 P CB 0.687 32.394 31.700 0.011 0.000 0.823 162 G N 1.843 110.537 108.800 -0.177 0.000 2.213 162 G HA2 -0.189 3.773 3.960 0.003 0.000 0.236 162 G HA3 -0.189 3.773 3.960 0.003 0.000 0.236 162 G C 0.049 174.917 174.900 -0.054 0.000 0.991 162 G CA -0.335 44.754 45.100 -0.018 0.000 0.629 162 G HN 0.489 nan 8.290 nan 0.000 0.517 163 D N -0.135 120.170 120.400 -0.159 0.000 2.399 163 D HA 0.540 5.182 4.640 0.003 0.000 0.241 163 D C -0.253 175.880 176.300 -0.278 0.000 1.133 163 D CA 0.373 54.272 54.000 -0.169 0.000 0.890 163 D CB 0.726 41.491 40.800 -0.058 0.000 1.201 163 D HN 0.204 nan 8.370 nan 0.000 0.432 164 F N 2.138 121.746 119.950 -0.571 0.000 2.547 164 F HA 0.407 4.936 4.527 0.002 0.000 0.316 164 F C -1.664 173.717 175.800 -0.699 0.000 1.121 164 F CA -0.759 56.911 58.000 -0.551 0.000 0.911 164 F CB 1.000 39.562 39.000 -0.729 0.000 1.179 164 F HN 0.164 nan 8.300 nan 0.000 0.443 165 Y N 5.898 125.767 120.300 -0.719 0.000 2.338 165 Y HA 0.328 4.880 4.550 0.002 0.000 0.333 165 Y C -1.187 174.313 175.900 -0.667 0.000 0.968 165 Y CA -1.047 56.757 58.100 -0.494 0.000 1.123 165 Y CB 1.220 39.542 38.460 -0.231 0.000 1.165 165 Y HN 0.563 nan 8.280 nan 0.000 0.452 166 Y N 3.063 123.175 120.300 -0.312 0.000 2.316 166 Y HA 0.564 5.115 4.550 0.003 0.000 0.331 166 Y C -0.607 175.252 175.900 -0.069 0.000 1.083 166 Y CA -1.014 56.988 58.100 -0.162 0.000 1.206 166 Y CB 0.971 39.483 38.460 0.086 0.000 1.195 166 Y HN 0.362 nan 8.280 nan 0.000 0.497 167 V N 8.944 128.476 119.914 -0.636 0.000 2.276 167 V HA 0.296 4.418 4.120 0.003 0.000 0.268 167 V C -2.383 173.320 176.094 -0.651 0.000 1.032 167 V CA -1.983 59.955 62.300 -0.604 0.000 0.810 167 V CB 0.518 31.754 31.823 -0.979 0.000 1.060 167 V HN 0.712 nan 8.190 nan 0.000 0.446 168 P HA 0.117 nan 4.420 nan 0.000 0.268 168 P C 0.392 177.545 177.300 -0.245 0.000 1.208 168 P CA 0.207 63.106 63.100 -0.335 0.000 0.777 168 P CB 0.440 32.096 31.700 -0.072 0.000 0.875 169 S N 1.030 116.607 115.700 -0.205 0.000 2.573 169 S HA 0.359 4.831 4.470 0.003 0.000 0.277 169 S C 1.373 175.938 174.600 -0.059 0.000 1.346 169 S CA 0.347 58.476 58.200 -0.119 0.000 1.034 169 S CB -0.353 62.776 63.200 -0.119 0.000 0.879 169 S HN 0.990 nan 8.310 nan 0.000 0.528 170 G N 1.140 109.924 108.800 -0.026 0.000 2.217 170 G HA2 -0.230 3.732 3.960 0.003 0.000 0.246 170 G HA3 -0.230 3.732 3.960 0.003 0.000 0.246 170 G C 0.158 175.065 174.900 0.011 0.000 0.990 170 G CA 0.051 45.147 45.100 -0.007 0.000 0.627 170 G HN 1.052 nan 8.290 nan 0.000 0.522 171 T N 2.083 116.621 114.554 -0.027 0.000 2.761 171 T HA 0.501 4.853 4.350 0.003 0.000 0.296 171 T C 0.258 174.984 174.700 0.044 0.000 0.934 171 T CA -0.156 61.913 62.100 -0.052 0.000 1.091 171 T CB 1.852 70.564 68.868 -0.260 0.000 0.896 171 T HN 0.532 nan 8.240 nan 0.000 0.515 172 L N 6.025 127.268 121.223 0.035 0.000 2.410 172 L HA 0.417 4.759 4.340 0.003 0.000 0.273 172 L C 0.046 176.922 176.870 0.010 0.000 1.152 172 L CA 0.539 55.396 54.840 0.028 0.000 0.855 172 L CB -0.350 41.767 42.059 0.096 0.000 1.129 172 L HN 0.938 nan 8.230 nan 0.000 0.463 173 H N 2.738 121.762 119.070 -0.077 0.000 2.932 173 H HA 0.911 5.468 4.556 0.002 0.000 0.307 173 H C -1.658 173.700 175.328 0.051 0.000 1.391 173 H CA -0.795 55.254 56.048 0.001 0.000 1.130 173 H CB 1.082 30.869 29.762 0.043 0.000 1.836 173 H HN 0.766 nan 8.280 nan 0.000 0.522 174 A N 1.068 123.970 122.820 0.137 0.000 2.582 174 A HA 0.486 4.808 4.320 0.003 0.000 0.297 174 A C -1.760 175.771 177.584 -0.089 0.000 1.059 174 A CA -0.870 51.152 52.037 -0.025 0.000 0.705 174 A CB 0.999 19.925 19.000 -0.123 0.000 1.279 174 A HN 0.659 nan 8.150 nan 0.000 0.404 175 L N 1.023 122.060 121.223 -0.309 0.000 2.375 175 L HA 0.501 4.843 4.340 0.003 0.000 0.271 175 L C -0.128 176.513 176.870 -0.382 0.000 1.107 175 L CA -0.497 54.029 54.840 -0.524 0.000 0.806 175 L CB 1.202 42.833 42.059 -0.712 0.000 1.146 175 L HN 0.803 nan 8.230 nan 0.000 0.447 176 C N 0.850 119.960 119.300 -0.316 0.000 2.630 176 C HA 0.370 4.832 4.460 0.003 0.000 0.346 176 C C -0.119 174.743 174.990 -0.212 0.000 1.245 176 C CA -1.361 57.516 59.018 -0.236 0.000 1.804 176 C CB 1.696 29.339 27.740 -0.162 0.000 2.279 176 C HN 0.810 nan 8.230 nan 0.000 0.498 177 K N 0.753 121.051 120.400 -0.169 0.000 2.561 177 K HA 0.346 4.667 4.320 0.003 0.000 0.280 177 K C 0.684 177.230 176.600 -0.090 0.000 0.975 177 K CA 0.998 57.216 56.287 -0.115 0.000 1.024 177 K CB -0.268 32.173 32.500 -0.099 0.000 0.883 177 K HN 1.547 nan 8.250 nan 0.000 0.496 178 G N 0.587 109.353 108.800 -0.057 0.000 2.204 178 G HA2 -0.059 3.902 3.960 0.003 0.000 0.244 178 G HA3 -0.059 3.902 3.960 0.003 0.000 0.244 178 G C -0.151 174.719 174.900 -0.050 0.000 1.062 178 G CA -0.093 44.982 45.100 -0.041 0.000 0.798 178 G HN 1.051 nan 8.290 nan 0.000 0.496 179 A N -0.764 122.020 122.820 -0.060 0.000 2.414 179 A HA 0.894 5.216 4.320 0.003 0.000 0.306 179 A C -0.778 176.791 177.584 -0.025 0.000 1.054 179 A CA -0.706 51.285 52.037 -0.077 0.000 0.724 179 A CB 2.021 20.919 19.000 -0.171 0.000 1.267 179 A HN 1.524 nan 8.150 nan 0.000 0.418 180 L N 2.971 124.198 121.223 0.006 0.000 2.342 180 L HA 0.700 5.041 4.340 0.003 0.000 0.276 180 L C -1.248 175.661 176.870 0.065 0.000 0.997 180 L CA -0.240 54.654 54.840 0.090 0.000 0.838 180 L CB 1.415 43.565 42.059 0.153 0.000 1.224 180 L HN 0.453 nan 8.230 nan 0.000 0.416 181 V N 5.325 125.268 119.914 0.048 0.000 2.680 181 V HA 0.487 4.608 4.120 0.003 0.000 0.309 181 V C -0.746 175.408 176.094 0.100 0.000 1.052 181 V CA -0.806 61.505 62.300 0.018 0.000 0.908 181 V CB 2.164 33.885 31.823 -0.171 0.000 1.001 181 V HN 0.568 nan 8.190 nan 0.000 0.431 182 L N 4.170 125.495 121.223 0.169 0.000 2.264 182 L HA 0.566 4.907 4.340 0.003 0.000 0.287 182 L C -0.126 176.835 176.870 0.151 0.000 1.039 182 L CA 0.138 55.080 54.840 0.169 0.000 0.829 182 L CB 0.843 43.050 42.059 0.247 0.000 1.211 182 L HN 0.943 nan 8.230 nan 0.000 0.427 183 E N 3.485 123.739 120.200 0.090 0.000 2.133 183 E HA 0.384 4.735 4.350 0.003 0.000 0.274 183 E C -1.118 175.429 176.600 -0.087 0.000 0.930 183 E CA -0.374 56.086 56.400 0.100 0.000 0.770 183 E CB 1.076 30.878 29.700 0.169 0.000 1.104 183 E HN 0.627 nan 8.360 nan 0.000 0.403 184 T N 5.359 119.793 114.554 -0.200 0.000 2.771 184 T HA 0.301 4.653 4.350 0.003 0.000 0.281 184 T C -0.631 173.729 174.700 -0.568 0.000 0.982 184 T CA -0.663 61.202 62.100 -0.391 0.000 0.978 184 T CB 1.158 69.730 68.868 -0.493 0.000 0.930 184 T HN 0.534 nan 8.240 nan 0.000 0.447 185 Q N 2.089 121.622 119.800 -0.446 0.000 2.565 185 Q HA 0.443 4.784 4.340 0.003 0.000 0.294 185 Q C -1.243 174.647 176.000 -0.183 0.000 1.005 185 Q CA -1.209 54.394 55.803 -0.333 0.000 0.771 185 Q CB 1.489 30.031 28.738 -0.326 0.000 1.486 185 Q HN 0.477 nan 8.270 nan 0.000 0.422 186 Q N 0.943 120.687 119.800 -0.095 0.000 2.454 186 Q HA 0.084 4.426 4.340 0.003 0.000 0.247 186 Q C -0.199 175.726 176.000 -0.125 0.000 1.028 186 Q CA -0.133 55.627 55.803 -0.071 0.000 0.910 186 Q CB 0.361 29.031 28.738 -0.113 0.000 1.276 186 Q HN 0.480 nan 8.270 nan 0.000 0.489 187 N N 1.432 120.080 118.700 -0.087 0.000 2.498 187 N HA 0.024 4.765 4.740 0.003 0.000 0.277 187 N C -1.607 173.915 175.510 0.021 0.000 1.208 187 N CA 0.328 53.357 53.050 -0.035 0.000 1.029 187 N CB 0.098 38.565 38.487 -0.033 0.000 1.403 187 N HN 0.496 nan 8.380 nan 0.000 0.500 188 S N 1.899 117.599 115.700 0.001 0.000 2.587 188 S HA 0.316 4.788 4.470 0.003 0.000 0.269 188 S C -1.070 173.452 174.600 -0.129 0.000 1.154 188 S CA -0.732 57.479 58.200 0.019 0.000 0.824 188 S CB 1.141 64.290 63.200 -0.086 0.000 1.118 188 S HN 0.371 nan 8.310 nan 0.000 0.462 189 D N 0.982 121.348 120.400 -0.055 0.000 2.582 189 D HA 0.436 5.077 4.640 0.003 0.000 0.246 189 D C 0.065 176.334 176.300 -0.052 0.000 1.334 189 D CA 0.105 54.026 54.000 -0.131 0.000 0.805 189 D CB 0.698 41.400 40.800 -0.163 0.000 1.087 189 D HN 0.754 nan 8.370 nan 0.000 0.499 190 A N 0.492 123.265 122.820 -0.078 0.000 2.438 190 A HA 0.534 4.856 4.320 0.003 0.000 0.280 190 A C 0.007 177.497 177.584 -0.157 0.000 1.160 190 A CA 0.315 52.261 52.037 -0.152 0.000 0.821 190 A CB 0.073 18.979 19.000 -0.158 0.000 1.101 190 A HN 0.172 nan 8.150 nan 0.000 0.515 191 T N 2.748 117.142 114.554 -0.267 0.000 2.971 191 T HA 0.517 4.868 4.350 0.003 0.000 0.304 191 T C -1.521 172.990 174.700 -0.316 0.000 1.038 191 T CA -0.160 61.814 62.100 -0.211 0.000 1.007 191 T CB 0.731 69.638 68.868 0.065 0.000 1.055 191 T HN 0.357 nan 8.240 nan 0.000 0.451 192 Y N 1.941 122.213 120.300 -0.047 0.000 2.328 192 Y HA 0.528 5.079 4.550 0.003 0.000 0.333 192 Y C 0.736 176.713 175.900 0.130 0.000 0.958 192 Y CA -1.436 56.700 58.100 0.060 0.000 1.167 192 Y CB 0.961 39.436 38.460 0.026 0.000 1.151 192 Y HN 0.319 nan 8.280 nan 0.000 0.470 193 R N 1.557 122.314 120.500 0.428 0.000 2.404 193 R HA 0.456 4.798 4.340 0.003 0.000 0.291 193 R C 0.824 177.199 176.300 0.126 0.000 1.025 193 R CA -0.420 55.771 56.100 0.151 0.000 0.991 193 R CB 1.682 32.026 30.300 0.074 0.000 1.053 193 R HN 0.651 nan 8.270 nan 0.000 0.479 194 V N 0.012 119.963 119.914 0.062 0.000 3.379 194 V HA 0.273 4.395 4.120 0.003 0.000 0.249 194 V C -0.317 175.806 176.094 0.048 0.000 1.184 194 V CA 0.534 62.892 62.300 0.098 0.000 1.106 194 V CB 0.020 31.951 31.823 0.180 0.000 0.826 194 V HN 0.668 nan 8.190 nan 0.000 0.465 195 Y N 0.321 120.449 120.300 -0.287 0.000 2.519 195 Y HA 0.649 5.201 4.550 0.003 0.000 0.336 195 Y C -1.114 174.481 175.900 -0.509 0.000 1.089 195 Y CA -1.222 56.593 58.100 -0.474 0.000 1.025 195 Y CB 2.274 40.159 38.460 -0.958 0.000 1.318 195 Y HN 0.131 nan 8.280 nan 0.000 0.452 196 D N 3.195 123.034 120.400 -0.935 0.000 2.692 196 D HA 0.148 4.790 4.640 0.003 0.000 0.290 196 D C -0.785 175.113 176.300 -0.669 0.000 1.455 196 D CA 0.046 53.655 54.000 -0.651 0.000 0.796 196 D CB -0.347 40.305 40.800 -0.247 0.000 1.131 196 D HN 0.564 nan 8.370 nan 0.000 0.467 197 Y N -0.016 119.395 120.300 -1.480 0.000 4.324 197 Y HA -0.316 4.235 4.550 0.002 0.000 0.224 197 Y C 0.122 175.789 175.900 -0.387 0.000 1.113 197 Y CA 0.683 58.229 58.100 -0.923 0.000 1.887 197 Y CB -2.265 35.916 38.460 -0.466 0.000 1.602 197 Y HN 0.149 nan 8.280 nan 0.000 0.654 198 D N -0.795 119.453 120.400 -0.253 0.000 2.716 198 D HA -0.190 4.451 4.640 0.003 0.000 0.239 198 D C 0.346 176.624 176.300 -0.038 0.000 1.125 198 D CA 1.278 55.233 54.000 -0.074 0.000 0.681 198 D CB -0.572 40.236 40.800 0.013 0.000 1.070 198 D HN 0.588 nan 8.370 nan 0.000 0.432 199 R N -0.331 120.142 120.500 -0.046 0.000 2.606 199 R HA 0.773 5.115 4.340 0.003 0.000 0.249 199 R C 0.285 176.576 176.300 -0.016 0.000 1.127 199 R CA -0.794 55.296 56.100 -0.016 0.000 1.133 199 R CB 0.634 30.936 30.300 0.003 0.000 1.243 199 R HN 0.091 nan 8.270 nan 0.000 0.558 200 L N -2.661 118.555 121.223 -0.011 0.000 2.371 200 L HA 0.616 4.957 4.340 0.003 0.000 0.262 200 L C -0.703 176.158 176.870 -0.015 0.000 1.006 200 L CA -0.967 53.865 54.840 -0.012 0.000 0.818 200 L CB 1.228 43.280 42.059 -0.012 0.000 1.354 200 L HN 0.320 nan 8.230 nan 0.000 0.415 201 D N 0.251 120.642 120.400 -0.016 0.000 2.440 201 D HA 0.297 4.938 4.640 0.003 0.000 0.269 201 D C 0.944 177.228 176.300 -0.028 0.000 1.249 201 D CA -0.106 53.879 54.000 -0.024 0.000 1.055 201 D CB 1.304 42.092 40.800 -0.020 0.000 1.104 201 D HN 0.737 nan 8.370 nan 0.000 0.561 202 S N 0.303 115.981 115.700 -0.035 0.000 2.368 202 S HA -0.170 4.302 4.470 0.003 0.000 0.225 202 S C 1.333 175.918 174.600 -0.026 0.000 1.030 202 S CA 0.952 59.131 58.200 -0.034 0.000 0.999 202 S CB -0.345 62.830 63.200 -0.041 0.000 0.844 202 S HN 0.497 nan 8.310 nan 0.000 0.459 203 N N 1.334 120.021 118.700 -0.022 0.000 2.567 203 N HA 0.030 4.772 4.740 0.003 0.000 0.195 203 N C 0.985 176.487 175.510 -0.013 0.000 1.242 203 N CA 0.923 53.963 53.050 -0.016 0.000 0.884 203 N CB -0.662 37.817 38.487 -0.013 0.000 1.007 203 N HN 0.449 nan 8.380 nan 0.000 0.450 204 G N -0.838 107.953 108.800 -0.015 0.000 2.166 204 G HA2 -0.277 3.684 3.960 0.003 0.000 0.260 204 G HA3 -0.277 3.684 3.960 0.003 0.000 0.260 204 G C -0.299 174.595 174.900 -0.010 0.000 0.986 204 G CA 0.551 45.644 45.100 -0.012 0.000 0.683 204 G HN 0.503 nan 8.290 nan 0.000 0.527 205 S N 0.981 116.675 115.700 -0.010 0.000 2.509 205 S HA 0.672 5.143 4.470 0.003 0.000 0.297 205 S C -2.061 172.533 174.600 -0.010 0.000 1.118 205 S CA -1.121 57.074 58.200 -0.008 0.000 1.074 205 S CB 2.436 65.633 63.200 -0.006 0.000 1.038 205 S HN 0.154 nan 8.310 nan 0.000 0.498 206 P HA 0.199 nan 4.420 nan 0.000 0.271 206 P C -0.513 176.777 177.300 -0.016 0.000 1.244 206 P CA -0.372 62.718 63.100 -0.017 0.000 0.793 206 P CB 0.484 32.170 31.700 -0.022 0.000 0.984 207 R N 0.902 121.390 120.500 -0.021 0.000 2.404 207 R HA 0.187 4.528 4.340 0.003 0.000 0.291 207 R C 0.390 176.665 176.300 -0.043 0.000 1.025 207 R CA -0.597 55.496 56.100 -0.012 0.000 0.991 207 R CB 0.592 30.898 30.300 0.011 0.000 1.053 207 R HN 0.583 nan 8.270 nan 0.000 0.479 208 E N 3.499 123.670 120.200 -0.048 0.000 2.414 208 E HA 0.095 4.446 4.350 0.003 0.000 0.263 208 E C -0.542 175.872 176.600 -0.310 0.000 1.000 208 E CA -0.033 56.282 56.400 -0.141 0.000 0.914 208 E CB 0.639 30.277 29.700 -0.102 0.000 0.948 208 E HN 0.318 nan 8.360 nan 0.000 0.444 209 L N 2.357 123.371 121.223 -0.349 0.000 2.332 209 L HA 0.378 4.720 4.340 0.003 0.000 0.269 209 L C 0.206 176.751 176.870 -0.543 0.000 1.016 209 L CA -1.111 53.526 54.840 -0.338 0.000 0.809 209 L CB 1.334 43.323 42.059 -0.117 0.000 1.280 209 L HN 0.680 nan 8.230 nan 0.000 0.447 210 H N 1.526 120.680 119.070 0.139 0.000 2.597 210 H HA 0.085 4.642 4.556 0.002 0.000 0.225 210 H C 0.464 175.883 175.328 0.151 0.000 1.422 210 H CA -0.372 55.750 56.048 0.124 0.000 1.335 210 H CB 0.594 30.450 29.762 0.157 0.000 1.783 210 H HN 0.542 nan 8.280 nan 0.000 0.513 211 F N 2.820 122.798 119.950 0.046 0.000 2.043 211 F HA -0.246 4.283 4.527 0.002 0.000 0.297 211 F C 2.252 178.046 175.800 -0.010 0.000 1.121 211 F CA 1.976 59.990 58.000 0.023 0.000 1.199 211 F CB -0.449 38.559 39.000 0.013 0.000 0.968 211 F HN 0.414 nan 8.300 nan 0.000 0.478 212 A N 0.058 122.819 122.820 -0.098 0.000 1.877 212 A HA -0.200 4.121 4.320 0.003 0.000 0.216 212 A C 2.305 179.777 177.584 -0.187 0.000 1.186 212 A CA 1.807 53.703 52.037 -0.236 0.000 0.620 212 A CB -0.705 18.209 19.000 -0.143 0.000 0.822 212 A HN 0.449 nan 8.150 nan 0.000 0.443 213 K N -0.282 120.001 120.400 -0.194 0.000 2.097 213 K HA -0.067 4.255 4.320 0.003 0.000 0.206 213 K C 2.270 178.610 176.600 -0.433 0.000 1.049 213 K CA 1.043 57.088 56.287 -0.403 0.000 0.933 213 K CB -0.307 31.638 32.500 -0.926 0.000 0.717 213 K HN 0.456 nan 8.250 nan 0.000 0.442 214 A N 1.020 123.736 122.820 -0.173 0.000 1.873 214 A HA -0.110 4.211 4.320 0.003 0.000 0.215 214 A C 2.368 179.920 177.584 -0.053 0.000 1.186 214 A CA 1.307 53.363 52.037 0.032 0.000 0.616 214 A CB -0.586 18.524 19.000 0.183 0.000 0.823 214 A HN 0.064 nan 8.150 nan 0.000 0.442 215 V N 1.035 120.878 119.914 -0.118 0.000 2.427 215 V HA -0.234 3.887 4.120 0.003 0.000 0.248 215 V C 2.274 178.271 176.094 -0.162 0.000 1.051 215 V CA 1.975 64.184 62.300 -0.153 0.000 1.048 215 V CB -0.888 30.773 31.823 -0.271 0.000 0.666 215 V HN 0.560 nan 8.190 nan 0.000 0.456 216 N N 0.461 119.041 118.700 -0.200 0.000 2.166 216 N HA -0.108 4.634 4.740 0.003 0.000 0.186 216 N C 1.810 177.118 175.510 -0.336 0.000 1.019 216 N CA 1.620 54.549 53.050 -0.202 0.000 0.856 216 N CB -0.132 38.288 38.487 -0.111 0.000 0.993 216 N HN 0.503 nan 8.380 nan 0.000 0.426 217 A N 0.702 123.244 122.820 -0.464 0.000 2.072 217 A HA 0.314 4.636 4.320 0.003 0.000 0.216 217 A C 1.117 178.614 177.584 -0.145 0.000 1.156 217 A CA 0.300 52.092 52.037 -0.409 0.000 0.701 217 A CB -0.193 18.628 19.000 -0.300 0.000 0.816 217 A HN 0.263 nan 8.150 nan 0.000 0.458 218 A N 0.292 123.056 122.820 -0.093 0.000 2.440 218 A HA 0.475 4.796 4.320 0.003 0.000 0.251 218 A C 0.362 177.956 177.584 0.017 0.000 1.089 218 A CA 0.118 52.144 52.037 -0.018 0.000 0.779 218 A CB -0.222 18.765 19.000 -0.022 0.000 1.022 218 A HN 0.234 nan 8.150 nan 0.000 0.492 219 T N 2.262 116.861 114.554 0.076 0.000 2.794 219 T HA 0.481 4.832 4.350 0.003 0.000 0.296 219 T C -0.298 174.523 174.700 0.200 0.000 0.949 219 T CA -0.012 62.145 62.100 0.096 0.000 1.101 219 T CB 0.396 69.308 68.868 0.074 0.000 0.905 219 T HN 0.468 nan 8.240 nan 0.000 0.516 220 V N 6.579 126.580 119.914 0.145 0.000 2.623 220 V HA 0.447 4.569 4.120 0.003 0.000 0.304 220 V C -1.921 174.238 176.094 0.107 0.000 1.054 220 V CA -1.619 60.803 62.300 0.203 0.000 0.882 220 V CB 1.979 33.883 31.823 0.135 0.000 1.002 220 V HN 0.776 nan 8.190 nan 0.000 0.424 221 P HA 0.288 nan 4.420 nan 0.000 0.276 221 P C -1.002 176.309 177.300 0.019 0.000 1.261 221 P CA -0.332 62.837 63.100 0.115 0.000 0.800 221 P CB 0.775 32.508 31.700 0.056 0.000 1.066 222 H N -0.182 118.742 119.070 -0.243 0.000 2.646 222 H HA 0.416 4.973 4.556 0.003 0.000 0.325 222 H C -1.006 174.249 175.328 -0.121 0.000 1.075 222 H CA -0.211 55.669 56.048 -0.280 0.000 1.421 222 H CB 0.375 29.786 29.762 -0.585 0.000 1.461 222 H HN 0.007 nan 8.280 nan 0.000 0.525 223 V N 5.750 125.208 119.914 -0.760 0.000 2.483 223 V HA 0.117 4.238 4.120 0.003 0.000 0.297 223 V C -0.528 175.262 176.094 -0.507 0.000 1.027 223 V CA -1.089 60.942 62.300 -0.448 0.000 0.855 223 V CB 1.624 33.336 31.823 -0.185 0.000 0.995 223 V HN 0.874 nan 8.190 nan 0.000 0.424 224 D N 3.758 124.038 120.400 -0.200 0.000 2.450 224 D HA 0.289 4.930 4.640 0.003 0.000 0.247 224 D C 0.533 176.899 176.300 0.110 0.000 1.162 224 D CA 0.611 54.680 54.000 0.115 0.000 0.879 224 D CB 1.705 42.655 40.800 0.250 0.000 1.163 224 D HN 0.730 nan 8.370 nan 0.000 0.472 225 G N 1.917 110.821 108.800 0.173 0.000 2.322 225 G HA2 0.272 4.234 3.960 0.003 0.000 0.309 225 G HA3 0.272 4.234 3.960 0.003 0.000 0.309 225 G C -0.810 174.206 174.900 0.194 0.000 1.121 225 G CA -0.515 44.681 45.100 0.159 0.000 0.886 225 G HN 0.373 nan 8.290 nan 0.000 0.447 226 Y N 2.902 123.236 120.300 0.056 0.000 2.335 226 Y HA 0.559 5.111 4.550 0.003 0.000 0.331 226 Y C -0.611 175.301 175.900 0.020 0.000 1.094 226 Y CA -0.841 57.285 58.100 0.043 0.000 1.253 226 Y CB 0.839 39.315 38.460 0.026 0.000 1.203 226 Y HN 0.305 nan 8.280 nan 0.000 0.508 227 I N 6.291 126.448 120.570 -0.688 0.000 2.447 227 I HA 0.170 4.341 4.170 0.003 0.000 0.287 227 I C -0.614 175.001 176.117 -0.837 0.000 1.023 227 I CA -0.815 60.122 61.300 -0.604 0.000 1.083 227 I CB 1.391 39.215 38.000 -0.293 0.000 1.245 227 I HN 0.587 nan 8.210 nan 0.000 0.434 228 D N 6.333 126.304 120.400 -0.715 0.000 2.424 228 D HA 0.087 4.728 4.640 0.003 0.000 0.244 228 D C -0.501 175.654 176.300 -0.241 0.000 1.134 228 D CA 0.274 54.025 54.000 -0.416 0.000 0.881 228 D CB 0.992 41.706 40.800 -0.142 0.000 1.191 228 D HN 0.487 nan 8.370 nan 0.000 0.445 229 E N 1.635 121.750 120.200 -0.142 0.000 2.145 229 E HA 0.333 4.684 4.350 0.003 0.000 0.270 229 E C -0.468 176.076 176.600 -0.094 0.000 0.906 229 E CA -0.763 55.565 56.400 -0.120 0.000 0.761 229 E CB 1.456 31.136 29.700 -0.033 0.000 1.116 229 E HN 0.415 nan 8.360 nan 0.000 0.408 230 S N 1.921 117.545 115.700 -0.126 0.000 2.648 230 S HA 0.678 5.149 4.470 0.003 0.000 0.305 230 S C -0.245 174.299 174.600 -0.094 0.000 1.094 230 S CA -0.699 57.454 58.200 -0.079 0.000 0.983 230 S CB 2.275 65.443 63.200 -0.053 0.000 1.101 230 S HN 0.359 nan 8.310 nan 0.000 0.514 231 T N 0.038 114.559 114.554 -0.055 0.000 2.916 231 T HA 0.608 4.960 4.350 0.003 0.000 0.305 231 T C -1.869 172.813 174.700 -0.029 0.000 1.119 231 T CA -0.542 61.528 62.100 -0.050 0.000 1.008 231 T CB 1.487 70.330 68.868 -0.042 0.000 1.129 231 T HN 0.969 nan 8.240 nan 0.000 0.480 232 E N 1.977 122.160 120.200 -0.028 0.000 2.331 232 E HA 0.728 5.080 4.350 0.003 0.000 0.275 232 E C -1.574 175.004 176.600 -0.037 0.000 0.895 232 E CA -0.827 55.555 56.400 -0.030 0.000 0.753 232 E CB 1.967 31.648 29.700 -0.032 0.000 1.216 232 E HN 0.407 nan 8.360 nan 0.000 0.434 233 S N 1.691 117.368 115.700 -0.038 0.000 2.542 233 S HA 0.741 5.213 4.470 0.003 0.000 0.293 233 S C -0.826 173.742 174.600 -0.052 0.000 1.089 233 S CA -0.925 57.250 58.200 -0.042 0.000 0.961 233 S CB 1.309 64.493 63.200 -0.026 0.000 1.062 233 S HN 0.697 nan 8.310 nan 0.000 0.483 234 R N 0.429 120.890 120.500 -0.065 0.000 2.781 234 R HA 0.508 4.849 4.340 0.003 0.000 0.268 234 R C -1.260 174.999 176.300 -0.069 0.000 1.047 234 R CA -1.235 54.823 56.100 -0.070 0.000 0.925 234 R CB 0.647 30.892 30.300 -0.092 0.000 1.246 234 R HN 0.454 nan 8.270 nan 0.000 0.456 235 K N 0.274 120.634 120.400 -0.067 0.000 2.504 235 K HA 0.051 4.373 4.320 0.003 0.000 0.278 235 K C 0.714 177.273 176.600 -0.068 0.000 1.025 235 K CA 1.858 58.110 56.287 -0.058 0.000 1.093 235 K CB -0.176 32.291 32.500 -0.056 0.000 0.873 235 K HN 0.824 nan 8.250 nan 0.000 0.483 236 G N 3.472 112.244 108.800 -0.047 0.000 2.220 236 G HA2 -0.302 3.659 3.960 0.003 0.000 0.269 236 G HA3 -0.302 3.659 3.960 0.003 0.000 0.269 236 G C 0.063 174.935 174.900 -0.046 0.000 0.977 236 G CA 0.605 45.680 45.100 -0.041 0.000 0.634 236 G HN 0.706 nan 8.290 nan 0.000 0.539 237 I N -0.505 120.026 120.570 -0.064 0.000 2.842 237 I HA 0.571 4.742 4.170 0.003 0.000 0.297 237 I C -1.215 174.869 176.117 -0.056 0.000 1.380 237 I CA -0.597 60.663 61.300 -0.068 0.000 1.018 237 I CB 2.102 40.009 38.000 -0.155 0.000 1.311 237 I HN -0.015 nan 8.210 nan 0.000 0.439 238 T N 7.215 121.758 114.554 -0.020 0.000 2.812 238 T HA 0.598 4.949 4.350 0.003 0.000 0.282 238 T C -0.560 174.149 174.700 0.015 0.000 0.990 238 T CA -0.277 61.817 62.100 -0.010 0.000 0.960 238 T CB 1.113 69.987 68.868 0.010 0.000 0.948 238 T HN 0.277 nan 8.240 nan 0.000 0.438 239 I N 3.219 123.791 120.570 0.003 0.000 2.362 239 I HA 0.431 4.603 4.170 0.003 0.000 0.289 239 I C 0.085 176.202 176.117 -0.001 0.000 0.994 239 I CA -0.842 60.498 61.300 0.068 0.000 1.158 239 I CB 1.672 39.710 38.000 0.064 0.000 1.315 239 I HN 0.318 nan 8.210 nan 0.000 0.451 240 K N 4.476 124.821 120.400 -0.091 0.000 2.185 240 K HA 0.448 4.769 4.320 0.003 0.000 0.269 240 K C -0.745 175.586 176.600 -0.448 0.000 0.987 240 K CA -0.331 55.759 56.287 -0.329 0.000 0.865 240 K CB 1.266 33.436 32.500 -0.550 0.000 1.090 240 K HN 0.490 nan 8.250 nan 0.000 0.450 241 T N 5.382 119.714 114.554 -0.369 0.000 2.753 241 T HA 0.252 4.603 4.350 0.003 0.000 0.297 241 T C 0.359 174.710 174.700 -0.581 0.000 0.981 241 T CA -0.436 61.432 62.100 -0.388 0.000 0.956 241 T CB 0.250 69.041 68.868 -0.128 0.000 0.936 241 T HN 0.421 nan 8.240 nan 0.000 0.463 242 F N 2.611 122.198 119.950 -0.605 0.000 2.219 242 F HA 0.335 4.863 4.527 0.002 0.000 0.294 242 F C 1.100 176.451 175.800 -0.749 0.000 1.086 242 F CA 0.148 57.610 58.000 -0.896 0.000 1.330 242 F CB 0.255 38.154 39.000 -1.834 0.000 1.047 242 F HN 0.329 nan 8.300 nan 0.000 0.495 243 V N -0.348 119.304 119.914 -0.436 0.000 3.098 243 V HA 0.395 4.517 4.120 0.003 0.000 0.294 243 V C -1.754 174.148 176.094 -0.320 0.000 1.351 243 V CA -0.574 61.543 62.300 -0.306 0.000 0.999 243 V CB 2.305 34.045 31.823 -0.138 0.000 1.104 243 V HN 0.107 nan 8.190 nan 0.000 0.438 244 Q N 4.031 123.669 119.800 -0.270 0.000 2.771 244 Q HA 0.557 4.899 4.340 0.003 0.000 0.247 244 Q C -0.024 175.846 176.000 -0.218 0.000 0.986 244 Q CA -0.088 55.589 55.803 -0.211 0.000 0.713 244 Q CB 1.818 30.476 28.738 -0.133 0.000 1.241 244 Q HN 0.993 nan 8.270 nan 0.000 0.488 245 G N 0.350 108.997 108.800 -0.255 0.000 2.705 245 G HA2 0.178 4.140 3.960 0.003 0.000 0.299 245 G HA3 0.178 4.140 3.960 0.003 0.000 0.299 245 G C 0.558 175.271 174.900 -0.311 0.000 1.315 245 G CA -0.321 44.599 45.100 -0.300 0.000 1.045 245 G HN 0.308 nan 8.290 nan 0.000 0.517 246 E N -0.746 119.212 120.200 -0.403 0.000 2.153 246 E HA -0.079 4.273 4.350 0.003 0.000 0.194 246 E C 1.755 177.932 176.600 -0.705 0.000 0.988 246 E CA 1.321 57.364 56.400 -0.595 0.000 0.811 246 E CB -0.069 29.122 29.700 -0.848 0.000 0.746 246 E HN 0.626 nan 8.360 nan 0.000 0.466 247 Y N -1.020 119.093 120.300 -0.311 0.000 2.524 247 Y HA 0.134 4.685 4.550 0.003 0.000 0.270 247 Y C 0.637 176.430 175.900 -0.179 0.000 1.094 247 Y CA -0.350 57.586 58.100 -0.272 0.000 1.276 247 Y CB 0.404 38.676 38.460 -0.314 0.000 1.130 247 Y HN -0.076 nan 8.280 nan 0.000 0.536 248 F N -3.785 116.208 119.950 0.071 0.000 2.807 248 F HA 0.712 5.241 4.527 0.003 0.000 0.316 248 F C -1.026 174.694 175.800 -0.133 0.000 1.162 248 F CA -2.215 55.758 58.000 -0.045 0.000 0.910 248 F CB 0.810 39.802 39.000 -0.014 0.000 1.314 248 F HN -0.447 nan 8.300 nan 0.000 0.454 249 S N 0.845 116.530 115.700 -0.025 0.000 2.521 249 S HA 0.857 5.328 4.470 0.003 0.000 0.295 249 S C -1.291 173.130 174.600 -0.297 0.000 1.098 249 S CA -0.712 57.319 58.200 -0.281 0.000 0.999 249 S CB 2.037 64.913 63.200 -0.540 0.000 1.034 249 S HN 0.628 nan 8.310 nan 0.000 0.483 250 V N 3.495 123.168 119.914 -0.401 0.000 2.735 250 V HA 0.647 4.769 4.120 0.003 0.000 0.310 250 V C -1.529 174.255 176.094 -0.518 0.000 1.061 250 V CA -0.634 61.519 62.300 -0.245 0.000 0.913 250 V CB 1.453 33.321 31.823 0.073 0.000 1.005 250 V HN 0.930 nan 8.190 nan 0.000 0.428 251 Y N 1.486 121.765 120.300 -0.035 0.000 2.644 251 Y HA 0.665 5.216 4.550 0.002 0.000 0.338 251 Y C -0.217 175.587 175.900 -0.160 0.000 1.119 251 Y CA -1.118 56.878 58.100 -0.173 0.000 1.060 251 Y CB 2.126 40.519 38.460 -0.112 0.000 1.294 251 Y HN 0.504 nan 8.280 nan 0.000 0.472 252 K N 1.012 121.369 120.400 -0.072 0.000 2.345 252 K HA 0.426 4.747 4.320 0.003 0.000 0.255 252 K C -2.097 174.606 176.600 0.173 0.000 0.934 252 K CA -0.563 55.717 56.287 -0.011 0.000 0.801 252 K CB 1.020 33.516 32.500 -0.006 0.000 1.137 252 K HN 0.567 nan 8.250 nan 0.000 0.424 253 W N 3.388 124.691 121.300 0.005 0.000 2.294 253 W HA 0.273 4.935 4.660 0.003 0.000 0.314 253 W C -0.499 176.036 176.519 0.026 0.000 1.044 253 W CA -0.908 56.443 57.345 0.010 0.000 1.284 253 W CB 1.141 30.621 29.460 0.035 0.000 1.231 253 W HN 0.507 nan 8.180 nan 0.000 0.419 254 D N 4.125 124.654 120.400 0.216 0.000 2.443 254 D HA 0.341 4.982 4.640 0.003 0.000 0.221 254 D C -0.464 175.902 176.300 0.110 0.000 1.097 254 D CA -0.144 53.944 54.000 0.147 0.000 0.865 254 D CB 0.514 41.378 40.800 0.107 0.000 1.034 254 D HN 0.213 nan 8.370 nan 0.000 0.511 255 I N 2.944 123.588 120.570 0.124 0.000 2.359 255 I HA 0.274 4.445 4.170 0.003 0.000 0.294 255 I C 0.250 176.409 176.117 0.070 0.000 0.987 255 I CA -0.594 60.755 61.300 0.082 0.000 1.225 255 I CB 1.235 39.300 38.000 0.108 0.000 1.366 255 I HN 0.142 nan 8.210 nan 0.000 0.466 256 N N 4.570 123.295 118.700 0.042 0.000 2.839 256 N HA 0.526 5.267 4.740 0.003 0.000 0.230 256 N C -0.603 174.920 175.510 0.022 0.000 1.388 256 N CA 0.262 53.335 53.050 0.038 0.000 0.747 256 N CB 0.972 39.482 38.487 0.038 0.000 1.411 256 N HN 0.948 nan 8.380 nan 0.000 0.556 257 G N 0.978 109.792 108.800 0.022 0.000 2.260 257 G HA2 0.016 3.978 3.960 0.003 0.000 0.250 257 G HA3 0.016 3.978 3.960 0.003 0.000 0.250 257 G C -1.764 173.140 174.900 0.008 0.000 1.340 257 G CA -0.829 44.278 45.100 0.011 0.000 1.056 257 G HN 0.348 nan 8.290 nan 0.000 0.471 258 E N 0.464 120.660 120.200 -0.007 0.000 2.102 258 E HA 0.617 4.969 4.350 0.003 0.000 0.263 258 E C 0.090 176.663 176.600 -0.045 0.000 0.894 258 E CA -0.317 56.075 56.400 -0.012 0.000 0.746 258 E CB 0.923 30.618 29.700 -0.009 0.000 1.129 258 E HN 0.979 nan 8.360 nan 0.000 0.416 259 A N 4.770 127.550 122.820 -0.066 0.000 2.301 259 A HA 0.390 4.711 4.320 0.003 0.000 0.312 259 A C -0.048 177.419 177.584 -0.194 0.000 1.182 259 A CA -0.683 51.272 52.037 -0.137 0.000 0.826 259 A CB 0.895 19.788 19.000 -0.179 0.000 1.134 259 A HN 0.677 nan 8.150 nan 0.000 0.501 263 Q N 1.302 121.207 119.800 0.174 0.000 2.466 263 Q HA 0.310 4.651 4.340 0.003 0.000 0.242 263 Q C -0.797 175.246 176.000 0.071 0.000 1.046 263 Q CA -0.112 55.804 55.803 0.188 0.000 0.841 263 Q CB 0.805 29.680 28.738 0.229 0.000 1.193 263 Q HN 0.685 nan 8.270 nan 0.000 0.508 264 D N 1.254 121.659 120.400 0.009 0.000 2.369 264 D HA 0.061 4.703 4.640 0.003 0.000 0.211 264 D C -0.063 176.196 176.300 -0.069 0.000 1.077 264 D CA 0.191 54.173 54.000 -0.029 0.000 0.842 264 D CB 1.048 41.818 40.800 -0.051 0.000 0.947 264 D HN 0.402 nan 8.370 nan 0.000 0.509 265 E N -0.064 120.074 120.200 -0.103 0.000 2.284 265 E HA 0.290 4.642 4.350 0.003 0.000 0.255 265 E C 1.048 177.619 176.600 -0.049 0.000 1.052 265 E CA -0.449 55.843 56.400 -0.181 0.000 0.904 265 E CB 0.958 30.397 29.700 -0.434 0.000 1.217 265 E HN -0.258 nan 8.360 nan 0.000 0.438 266 S N -0.339 115.339 115.700 -0.035 0.000 2.419 266 S HA -0.007 4.464 4.470 0.003 0.000 0.233 266 S C 0.274 175.086 174.600 0.353 0.000 1.016 266 S CA 1.165 59.462 58.200 0.162 0.000 0.974 266 S CB -0.340 63.009 63.200 0.250 0.000 0.786 266 S HN 0.436 nan 8.310 nan 0.000 0.492 267 F N -2.125 117.911 119.950 0.143 0.000 2.843 267 F HA 0.565 5.094 4.527 0.003 0.000 0.323 267 F C -2.214 173.689 175.800 0.172 0.000 1.142 267 F CA -1.548 56.546 58.000 0.156 0.000 0.925 267 F CB 0.670 39.814 39.000 0.240 0.000 1.277 267 F HN -0.262 nan 8.300 nan 0.000 0.446 268 L N 2.959 124.349 121.223 0.278 0.000 2.385 268 L HA 0.637 4.978 4.340 0.003 0.000 0.273 268 L C -0.838 176.142 176.870 0.183 0.000 0.990 268 L CA -0.869 54.062 54.840 0.152 0.000 0.821 268 L CB 2.161 44.289 42.059 0.115 0.000 1.279 268 L HN 0.615 nan 8.230 nan 0.000 0.412 269 I N 2.164 122.807 120.570 0.121 0.000 2.315 269 I HA 0.330 4.501 4.170 0.003 0.000 0.291 269 I C -0.665 175.328 176.117 -0.206 0.000 1.006 269 I CA -0.235 61.103 61.300 0.063 0.000 1.265 269 I CB 1.177 39.281 38.000 0.174 0.000 1.387 269 I HN 0.545 nan 8.210 nan 0.000 0.475 270 C N 4.031 123.060 119.300 -0.451 0.000 2.441 270 C HA 0.617 5.079 4.460 0.003 0.000 0.318 270 C C 0.045 174.696 174.990 -0.566 0.000 1.222 270 C CA -0.625 57.955 59.018 -0.731 0.000 1.474 270 C CB 1.268 28.135 27.740 -1.455 0.000 2.125 270 C HN 0.715 nan 8.230 nan 0.000 0.479 271 S N 1.416 116.936 115.700 -0.301 0.000 2.605 271 S HA 0.500 4.972 4.470 0.003 0.000 0.308 271 S C -0.526 174.024 174.600 -0.084 0.000 1.113 271 S CA -0.455 57.683 58.200 -0.103 0.000 1.049 271 S CB 1.455 64.735 63.200 0.133 0.000 1.001 271 S HN 0.521 nan 8.310 nan 0.000 0.480 272 V N 5.255 125.141 119.914 -0.046 0.000 2.389 272 V HA 0.222 4.343 4.120 0.003 0.000 0.264 272 V C 1.105 177.293 176.094 0.156 0.000 1.049 272 V CA -0.195 62.169 62.300 0.108 0.000 0.932 272 V CB 0.162 32.107 31.823 0.203 0.000 1.011 272 V HN 0.941 nan 8.190 nan 0.000 0.475 273 I N 0.169 120.862 120.570 0.204 0.000 3.968 273 I HA 0.471 4.642 4.170 0.003 0.000 0.328 273 I C 0.269 176.567 176.117 0.300 0.000 1.290 273 I CA 0.463 61.972 61.300 0.348 0.000 1.163 273 I CB 0.402 38.596 38.000 0.323 0.000 1.024 273 I HN 0.425 nan 8.210 nan 0.000 0.413 274 E N 1.368 121.690 120.200 0.203 0.000 2.375 274 E HA 0.490 4.841 4.350 0.003 0.000 0.280 274 E C -0.053 176.621 176.600 0.124 0.000 0.972 274 E CA 0.180 56.662 56.400 0.137 0.000 0.782 274 E CB 1.853 31.632 29.700 0.131 0.000 1.229 274 E HN 0.284 nan 8.360 nan 0.000 0.439 275 G N 1.771 110.624 108.800 0.088 0.000 2.562 275 G HA2 -0.135 3.827 3.960 0.003 0.000 0.250 275 G HA3 -0.135 3.827 3.960 0.003 0.000 0.250 275 G C -0.304 174.653 174.900 0.096 0.000 1.269 275 G CA 0.183 45.333 45.100 0.084 0.000 0.919 275 G HN 1.368 nan 8.290 nan 0.000 0.574 276 S N -2.091 113.668 115.700 0.098 0.000 2.636 276 S HA 1.014 5.486 4.470 0.003 0.000 0.268 276 S C -0.036 174.628 174.600 0.107 0.000 1.159 276 S CA 0.419 58.681 58.200 0.103 0.000 0.815 276 S CB 1.494 64.739 63.200 0.076 0.000 1.130 276 S HN 2.924 nan 8.310 nan 0.000 0.471 277 G N -0.510 108.355 108.800 0.109 0.000 2.320 277 G HA2 0.488 4.449 3.960 0.003 0.000 0.296 277 G HA3 0.488 4.449 3.960 0.003 0.000 0.296 277 G C -2.455 172.508 174.900 0.105 0.000 1.306 277 G CA -0.916 44.248 45.100 0.107 0.000 0.836 277 G HN 0.906 nan 8.290 nan 0.000 0.517 278 L N 0.554 121.839 121.223 0.102 0.000 2.349 278 L HA 0.581 4.922 4.340 0.003 0.000 0.278 278 L C -0.404 176.545 176.870 0.132 0.000 0.996 278 L CA -0.698 54.201 54.840 0.097 0.000 0.825 278 L CB 2.018 44.119 42.059 0.070 0.000 1.243 278 L HN 0.494 nan 8.230 nan 0.000 0.412 279 L N 4.638 125.946 121.223 0.143 0.000 2.260 279 L HA 0.406 4.747 4.340 0.003 0.000 0.289 279 L C -0.627 176.374 176.870 0.218 0.000 1.057 279 L CA -0.201 54.757 54.840 0.196 0.000 0.811 279 L CB 0.427 42.544 42.059 0.097 0.000 1.184 279 L HN 0.593 nan 8.230 nan 0.000 0.429 280 K N 5.660 126.212 120.400 0.254 0.000 2.270 280 K HA 0.522 4.844 4.320 0.003 0.000 0.255 280 K C -1.670 175.123 176.600 0.321 0.000 0.936 280 K CA -0.584 55.824 56.287 0.201 0.000 0.809 280 K CB 2.031 34.590 32.500 0.098 0.000 1.131 280 K HN 0.520 nan 8.250 nan 0.000 0.427 281 Y N -0.803 119.549 120.300 0.088 0.000 2.513 281 Y HA 0.361 4.912 4.550 0.002 0.000 0.340 281 Y C 0.204 176.138 175.900 0.056 0.000 1.055 281 Y CA -1.155 57.006 58.100 0.101 0.000 1.020 281 Y CB 1.136 39.658 38.460 0.105 0.000 1.301 281 Y HN 0.792 nan 8.280 nan 0.000 0.453 282 E N 0.707 120.935 120.200 0.047 0.000 3.360 282 E HA -0.331 4.020 4.350 0.003 0.000 0.397 282 E C -0.142 176.384 176.600 -0.124 0.000 1.549 282 E CA 2.000 58.377 56.400 -0.038 0.000 1.539 282 E CB -0.901 28.780 29.700 -0.032 0.000 1.621 282 E HN 0.983 nan 8.360 nan 0.000 0.465 283 D N 1.184 121.474 120.400 -0.182 0.000 2.463 283 D HA 0.109 4.751 4.640 0.003 0.000 0.224 283 D C -0.223 175.942 176.300 -0.225 0.000 1.174 283 D CA 0.091 53.998 54.000 -0.154 0.000 0.829 283 D CB 0.297 41.037 40.800 -0.099 0.000 0.993 283 D HN -0.000 nan 8.370 nan 0.000 0.497 284 K N -0.020 120.128 120.400 -0.419 0.000 2.156 284 K HA 0.582 4.903 4.320 0.003 0.000 0.250 284 K C -0.276 176.147 176.600 -0.296 0.000 0.955 284 K CA -0.513 55.499 56.287 -0.458 0.000 0.855 284 K CB 1.876 33.834 32.500 -0.903 0.000 1.101 284 K HN -0.128 nan 8.250 nan 0.000 0.434 285 T N 0.375 114.848 114.554 -0.135 0.000 2.881 285 T HA 0.222 4.574 4.350 0.003 0.000 0.290 285 T C -1.146 173.571 174.700 0.029 0.000 1.000 285 T CA -0.500 61.586 62.100 -0.024 0.000 0.978 285 T CB 1.024 69.880 68.868 -0.018 0.000 0.997 285 T HN 0.640 nan 8.240 nan 0.000 0.443 286 C N 6.453 125.804 119.300 0.086 0.000 2.437 286 C HA 0.560 5.021 4.460 0.003 0.000 0.307 286 C C -2.772 172.257 174.990 0.066 0.000 1.093 286 C CA -2.116 56.956 59.018 0.089 0.000 1.463 286 C CB -0.574 27.264 27.740 0.164 0.000 1.926 286 C HN 0.582 nan 8.230 nan 0.000 0.420 287 P HA 0.312 nan 4.420 nan 0.000 0.268 287 P C -0.898 176.435 177.300 0.055 0.000 1.204 287 P CA 0.463 63.583 63.100 0.033 0.000 0.768 287 P CB 0.469 32.171 31.700 0.003 0.000 0.842 288 L N 3.583 124.867 121.223 0.102 0.000 2.354 288 L HA 0.675 5.016 4.340 0.003 0.000 0.269 288 L C 0.380 177.338 176.870 0.148 0.000 1.005 288 L CA -0.778 54.160 54.840 0.164 0.000 0.819 288 L CB 1.951 44.140 42.059 0.218 0.000 1.311 288 L HN 0.381 nan 8.230 nan 0.000 0.423 289 K N 0.587 121.088 120.400 0.168 0.000 2.533 289 K HA 0.433 4.754 4.320 0.003 0.000 0.272 289 K C -1.223 175.475 176.600 0.164 0.000 0.985 289 K CA -1.159 55.210 56.287 0.137 0.000 0.876 289 K CB 2.218 34.775 32.500 0.095 0.000 1.452 289 K HN 0.331 nan 8.250 nan 0.000 0.439 290 K N 0.284 120.771 120.400 0.145 0.000 2.511 290 K HA 0.041 4.363 4.320 0.003 0.000 0.280 290 K C 0.590 177.335 176.600 0.243 0.000 1.008 290 K CA 1.944 58.348 56.287 0.196 0.000 1.050 290 K CB -0.249 32.322 32.500 0.119 0.000 0.889 290 K HN 0.896 nan 8.250 nan 0.000 0.484 291 G N 3.173 112.149 108.800 0.293 0.000 2.259 291 G HA2 -0.192 3.769 3.960 0.003 0.000 0.217 291 G HA3 -0.192 3.769 3.960 0.003 0.000 0.217 291 G C -0.445 174.511 174.900 0.094 0.000 1.001 291 G CA 0.022 45.244 45.100 0.204 0.000 0.627 291 G HN 0.703 nan 8.290 nan 0.000 0.501 292 D N 1.518 121.978 120.400 0.099 0.000 2.382 292 D HA 0.540 5.181 4.640 0.003 0.000 0.245 292 D C 0.144 176.393 176.300 -0.084 0.000 1.120 292 D CA 0.444 54.576 54.000 0.221 0.000 0.890 292 D CB 0.394 41.482 40.800 0.479 0.000 1.201 292 D HN 0.447 nan 8.370 nan 0.000 0.433 293 H N 1.554 120.858 119.070 0.390 0.000 2.667 293 H HA 0.440 4.997 4.556 0.002 0.000 0.353 293 H C -0.548 174.890 175.328 0.184 0.000 1.072 293 H CA -0.589 55.554 56.048 0.158 0.000 1.214 293 H CB 1.172 30.977 29.762 0.071 0.000 1.600 293 H HN 0.369 nan 8.280 nan 0.000 0.527 294 F N 0.198 120.106 119.950 -0.071 0.000 2.686 294 F HA 0.647 5.175 4.527 0.002 0.000 0.311 294 F C -1.710 174.000 175.800 -0.149 0.000 1.128 294 F CA -1.156 56.672 58.000 -0.286 0.000 0.946 294 F CB 1.385 39.837 39.000 -0.912 0.000 1.336 294 F HN 0.234 nan 8.300 nan 0.000 0.457 295 I N 2.715 123.328 120.570 0.072 0.000 2.404 295 I HA 0.395 4.566 4.170 0.003 0.000 0.293 295 I C -1.024 175.158 176.117 0.109 0.000 0.992 295 I CA -0.882 60.469 61.300 0.086 0.000 1.149 295 I CB 2.044 40.098 38.000 0.091 0.000 1.315 295 I HN 0.492 nan 8.210 nan 0.000 0.446 296 L N 8.260 129.560 121.223 0.128 0.000 2.265 296 L HA 0.412 4.753 4.340 0.003 0.000 0.289 296 L C -2.261 174.654 176.870 0.075 0.000 1.033 296 L CA -1.772 53.102 54.840 0.058 0.000 0.814 296 L CB 0.879 42.978 42.059 0.066 0.000 1.203 296 L HN 0.240 nan 8.230 nan 0.000 0.423 297 P HA 0.015 nan 4.420 nan 0.000 0.271 297 P C 0.407 177.740 177.300 0.056 0.000 1.244 297 P CA -0.133 62.950 63.100 -0.028 0.000 0.793 297 P CB 0.782 32.427 31.700 -0.091 0.000 0.984 298 A N 0.178 123.046 122.820 0.080 0.000 1.892 298 A HA -0.181 4.140 4.320 0.003 0.000 0.218 298 A C 1.212 178.835 177.584 0.066 0.000 1.188 298 A CA 1.629 53.731 52.037 0.108 0.000 0.631 298 A CB -0.788 18.284 19.000 0.120 0.000 0.822 298 A HN 0.527 nan 8.150 nan 0.000 0.447 302 D N 0.640 121.159 120.400 0.198 0.000 2.419 302 D HA 0.440 5.081 4.640 0.003 0.000 0.236 302 D C -0.131 176.348 176.300 0.298 0.000 1.165 302 D CA 0.826 54.930 54.000 0.174 0.000 0.882 302 D CB 0.148 40.972 40.800 0.041 0.000 1.201 302 D HN 0.348 nan 8.370 nan 0.000 0.443 303 F N -2.366 117.607 119.950 0.038 0.000 2.789 303 F HA 0.658 5.187 4.527 0.004 0.000 0.319 303 F C -0.562 175.253 175.800 0.024 0.000 1.168 303 F CA -1.087 56.957 58.000 0.073 0.000 0.934 303 F CB 1.166 40.227 39.000 0.102 0.000 1.375 303 F HN 0.219 nan 8.300 nan 0.000 0.480 304 T N -0.697 113.977 114.554 0.200 0.000 2.916 304 T HA 0.803 5.154 4.350 0.003 0.000 0.292 304 T C -1.137 173.694 174.700 0.218 0.000 1.055 304 T CA -0.696 61.434 62.100 0.050 0.000 1.009 304 T CB 2.026 70.913 68.868 0.033 0.000 1.118 304 T HN 0.762 nan 8.240 nan 0.000 0.497 305 I N 1.265 121.907 120.570 0.120 0.000 2.447 305 I HA 0.467 4.639 4.170 0.003 0.000 0.287 305 I C -0.455 175.716 176.117 0.090 0.000 1.023 305 I CA -0.808 60.595 61.300 0.171 0.000 1.083 305 I CB 2.129 40.260 38.000 0.218 0.000 1.245 305 I HN 0.614 nan 8.210 nan 0.000 0.434 306 K N 5.337 125.791 120.400 0.091 0.000 2.413 306 K HA 0.808 5.130 4.320 0.003 0.000 0.257 306 K C -0.402 176.239 176.600 0.069 0.000 0.946 306 K CA -0.287 56.037 56.287 0.061 0.000 0.823 306 K CB 1.954 34.482 32.500 0.047 0.000 1.109 306 K HN 0.891 nan 8.250 nan 0.000 0.427 307 G N 1.038 109.875 108.800 0.062 0.000 2.350 307 G HA2 0.033 3.995 3.960 0.003 0.000 0.282 307 G HA3 0.033 3.995 3.960 0.003 0.000 0.282 307 G C -1.476 173.465 174.900 0.068 0.000 1.314 307 G CA -0.835 44.304 45.100 0.065 0.000 0.915 307 G HN 0.353 nan 8.290 nan 0.000 0.499 308 T N 0.748 115.345 114.554 0.073 0.000 2.912 308 T HA 0.604 4.955 4.350 0.003 0.000 0.326 308 T C -0.119 174.637 174.700 0.094 0.000 1.080 308 T CA 0.312 62.457 62.100 0.075 0.000 1.000 308 T CB -0.318 68.586 68.868 0.059 0.000 1.008 308 T HN 1.674 nan 8.240 nan 0.000 0.473 309 C N 0.809 120.180 119.300 0.118 0.000 3.318 309 C HA 0.930 5.391 4.460 0.003 0.000 0.322 309 C C -0.511 174.578 174.990 0.165 0.000 1.398 309 C CA -0.831 58.273 59.018 0.143 0.000 1.339 309 C CB 1.353 29.194 27.740 0.167 0.000 1.668 309 C HN 0.615 nan 8.230 nan 0.000 0.462 310 T N 1.925 116.582 114.554 0.172 0.000 2.881 310 T HA 0.742 5.093 4.350 0.003 0.000 0.290 310 T C -1.000 173.796 174.700 0.159 0.000 1.000 310 T CA -0.218 61.986 62.100 0.172 0.000 0.978 310 T CB 1.251 70.212 68.868 0.155 0.000 0.997 310 T HN 0.628 nan 8.240 nan 0.000 0.443 311 L N 3.100 124.410 121.223 0.145 0.000 2.354 311 L HA 0.643 4.985 4.340 0.003 0.000 0.264 311 L C -0.735 176.063 176.870 -0.120 0.000 1.008 311 L CA -0.887 53.969 54.840 0.028 0.000 0.819 311 L CB 1.643 43.719 42.059 0.030 0.000 1.339 311 L HN 0.486 nan 8.230 nan 0.000 0.420 312 I N 2.615 123.081 120.570 -0.173 0.000 2.378 312 I HA 0.536 4.707 4.170 0.003 0.000 0.291 312 I C -0.432 175.514 176.117 -0.284 0.000 0.992 312 I CA -0.500 60.680 61.300 -0.199 0.000 1.154 312 I CB 1.751 39.671 38.000 -0.134 0.000 1.315 312 I HN 0.191 nan 8.210 nan 0.000 0.448 313 V N 5.419 125.130 119.914 -0.339 0.000 2.735 313 V HA 0.699 4.820 4.120 0.003 0.000 0.310 313 V C -0.047 176.010 176.094 -0.061 0.000 1.061 313 V CA -0.496 61.578 62.300 -0.377 0.000 0.913 313 V CB 2.235 33.519 31.823 -0.899 0.000 1.005 313 V HN 0.917 nan 8.190 nan 0.000 0.428 314 S N 2.288 117.969 115.700 -0.032 0.000 2.618 314 S HA 0.968 5.440 4.470 0.003 0.000 0.277 314 S C -1.049 173.590 174.600 0.065 0.000 1.138 314 S CA -0.751 57.463 58.200 0.022 0.000 0.844 314 S CB 2.428 65.595 63.200 -0.055 0.000 1.127 314 S HN 1.315 nan 8.310 nan 0.000 0.474 315 H N -1.151 117.939 119.070 0.034 0.000 2.981 315 H HA 0.685 5.242 4.556 0.002 0.000 0.327 315 H C -0.905 174.373 175.328 -0.083 0.000 1.342 315 H CA -1.174 54.782 56.048 -0.153 0.000 1.123 315 H CB -0.123 29.546 29.762 -0.155 0.000 1.851 315 H HN 0.521 nan 8.280 nan 0.000 0.531 316 I N 0.000 120.565 120.570 -0.008 0.000 2.984 316 I HA 0.000 4.172 4.170 0.003 0.000 0.288 316 I CA 0.000 61.329 61.300 0.048 0.000 1.566 316 I CB 0.000 38.014 38.000 0.023 0.000 1.214 316 I HN 0.000 nan 8.210 nan 0.000 0.494