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 1qs8_1_A DATA FIRST_RESID 1 DATA SEQUENCE SENDVIELDD VANIMFYGEG EVGDNHQKFM LIFDTGSANL WVPSKKcNSS DATA SEQUENCE GcSIKNLYDS SKSKSYEKDG TKVDITYGSG TVKGFFSKDL VTLGHLSMPY DATA SEQUENCE KFIEVIDTDD LEPIYSSVEF DGILGLGWKD LSIGSIDPIV VELKNQNKID DATA SEQUENCE NALFTFYLPV HDVHAGYLTI GGIEEKFYEG NITYEKLNHD LYWQIDLDVH DATA SEQUENCE FGKQTMEKAN VIVDSGTTTI TAPSEFLNKF FANLNVIKVP FLPFYVTTcD DATA SEQUENCE NKEMPTLEFK SANNTYTLEP EYYMNPILEV DDTLcMITML PVDIDSNTFI DATA SEQUENCE LGDPFMRKYF TVFDYDKESV GFAIAKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 2 E N 0.489 120.714 120.200 0.043 0.000 2.358 2 E HA 0.016 4.365 4.350 -0.001 0.000 0.195 2 E C -0.275 176.430 176.600 0.175 0.000 1.010 2 E CA 0.202 56.663 56.400 0.102 0.000 0.856 2 E CB -0.002 29.744 29.700 0.077 0.000 0.795 2 E HN 0.376 nan 8.360 nan 0.000 0.504 3 N N 2.279 121.053 118.700 0.124 0.000 2.412 3 N HA -0.073 4.667 4.740 -0.001 0.000 0.254 3 N C -0.715 174.909 175.510 0.190 0.000 1.232 3 N CA 0.483 53.607 53.050 0.123 0.000 0.880 3 N CB 0.704 39.249 38.487 0.097 0.000 1.076 3 N HN 0.130 nan 8.380 nan 0.000 0.458 4 D N 1.692 122.127 120.400 0.059 0.000 2.347 4 D HA 0.234 4.874 4.640 -0.001 0.000 0.235 4 D C -0.843 175.456 176.300 -0.002 0.000 1.149 4 D CA -0.373 53.577 54.000 -0.083 0.000 0.850 4 D CB 0.639 41.224 40.800 -0.357 0.000 1.061 4 D HN 0.020 nan 8.370 nan 0.000 0.487 5 V N 5.320 125.287 119.914 0.088 0.000 2.481 5 V HA 0.431 4.551 4.120 -0.001 0.000 0.286 5 V C 0.417 176.537 176.094 0.044 0.000 1.042 5 V CA -0.635 61.716 62.300 0.085 0.000 0.928 5 V CB 1.503 33.409 31.823 0.138 0.000 0.986 5 V HN 0.489 nan 8.190 nan 0.000 0.462 6 I N 3.398 123.949 120.570 -0.032 0.000 2.468 6 I HA 0.365 4.534 4.170 -0.001 0.000 0.285 6 I C 0.062 176.092 176.117 -0.145 0.000 1.039 6 I CA -0.412 60.806 61.300 -0.135 0.000 1.074 6 I CB 1.927 39.693 38.000 -0.391 0.000 1.228 6 I HN 0.658 nan 8.210 nan 0.000 0.436 7 E N 6.739 126.874 120.200 -0.107 0.000 2.373 7 E HA 0.318 4.668 4.350 -0.001 0.000 0.267 7 E C -1.228 175.156 176.600 -0.360 0.000 1.032 7 E CA -0.376 55.822 56.400 -0.335 0.000 0.889 7 E CB 0.938 30.476 29.700 -0.270 0.000 0.984 7 E HN 0.486 nan 8.360 nan 0.000 0.425 8 L N 4.703 125.633 121.223 -0.489 0.000 2.277 8 L HA 0.306 4.646 4.340 -0.001 0.000 0.284 8 L C -0.673 175.950 176.870 -0.412 0.000 1.028 8 L CA -0.931 53.684 54.840 -0.375 0.000 0.835 8 L CB 1.182 42.977 42.059 -0.440 0.000 1.215 8 L HN 0.434 nan 8.230 nan 0.000 0.425 9 D N 2.228 122.314 120.400 -0.524 0.000 2.308 9 D HA 0.090 4.730 4.640 -0.001 0.000 0.251 9 D C -0.227 175.797 176.300 -0.460 0.000 1.127 9 D CA -0.035 53.634 54.000 -0.552 0.000 0.876 9 D CB 1.643 42.020 40.800 -0.705 0.000 1.176 9 D HN 0.399 nan 8.370 nan 0.000 0.446 10 D N 1.353 121.603 120.400 -0.250 0.000 2.255 10 D HA 0.218 4.857 4.640 -0.001 0.000 0.249 10 D C -1.093 175.138 176.300 -0.115 0.000 1.078 10 D CA -0.388 53.527 54.000 -0.141 0.000 0.896 10 D CB 1.244 41.954 40.800 -0.150 0.000 1.194 10 D HN -0.049 nan 8.370 nan 0.000 0.429 11 V N 2.974 122.865 119.914 -0.039 0.000 2.409 11 V HA 0.424 4.544 4.120 -0.001 0.000 0.290 11 V C 0.672 176.742 176.094 -0.040 0.000 1.017 11 V CA -0.304 61.995 62.300 -0.001 0.000 0.841 11 V CB 0.766 32.670 31.823 0.134 0.000 1.003 11 V HN 0.870 nan 8.190 nan 0.000 0.426 12 A N 4.884 127.636 122.820 -0.113 0.000 2.799 12 A HA -0.262 4.057 4.320 -0.001 0.000 0.287 12 A C 1.072 178.660 177.584 0.006 0.000 1.484 12 A CA 1.196 53.206 52.037 -0.045 0.000 0.813 12 A CB -2.150 16.863 19.000 0.021 0.000 1.009 12 A HN 2.009 nan 8.150 nan 0.000 0.545 13 N N -1.743 116.922 118.700 -0.058 0.000 2.701 13 N HA -0.240 4.500 4.740 -0.001 0.000 0.257 13 N C 0.441 176.004 175.510 0.087 0.000 0.969 13 N CA 2.158 55.242 53.050 0.056 0.000 0.786 13 N CB -1.186 37.422 38.487 0.201 0.000 0.917 13 N HN 1.561 nan 8.380 nan 0.000 0.541 14 I N -6.131 114.481 120.570 0.070 0.000 4.922 14 I HA 0.404 4.574 4.170 -0.001 0.000 0.331 14 I C 0.273 176.422 176.117 0.053 0.000 1.260 14 I CA -0.470 60.878 61.300 0.081 0.000 1.366 14 I CB 0.161 38.208 38.000 0.078 0.000 1.386 14 I HN 0.140 nan 8.210 nan 0.000 0.483 15 M N 1.991 121.609 119.600 0.029 0.000 2.622 15 M HA 0.675 5.154 4.480 -0.001 0.000 0.276 15 M C -2.060 174.235 176.300 -0.008 0.000 1.265 15 M CA -0.842 54.411 55.300 -0.078 0.000 0.850 15 M CB 2.483 35.029 32.600 -0.089 0.000 1.720 15 M HN 0.225 nan 8.290 nan 0.000 0.465 16 F N 1.153 121.108 119.950 0.008 0.000 2.601 16 F HA 0.867 5.394 4.527 -0.001 0.000 0.309 16 F C -1.810 174.001 175.800 0.019 0.000 1.089 16 F CA -1.148 56.807 58.000 -0.074 0.000 0.940 16 F CB 0.786 39.720 39.000 -0.110 0.000 1.273 16 F HN 0.696 nan 8.300 nan 0.000 0.450 17 Y N 0.060 120.529 120.300 0.282 0.000 2.669 17 Y HA 1.022 5.572 4.550 -0.001 0.000 0.335 17 Y C -0.503 175.593 175.900 0.327 0.000 1.116 17 Y CA -1.895 56.354 58.100 0.248 0.000 1.081 17 Y CB 1.455 39.993 38.460 0.130 0.000 1.297 17 Y HN 1.022 nan 8.280 nan 0.000 0.484 18 G N -0.258 108.949 108.800 0.678 0.000 2.733 18 G HA2 0.493 4.452 3.960 -0.001 0.000 0.288 18 G HA3 0.493 4.452 3.960 -0.001 0.000 0.288 18 G C -2.059 173.207 174.900 0.610 0.000 1.373 18 G CA -1.101 44.346 45.100 0.578 0.000 0.895 18 G HN 0.832 nan 8.290 nan 0.000 0.479 19 E N -0.771 119.663 120.200 0.390 0.000 2.204 19 E HA 0.622 4.972 4.350 -0.001 0.000 0.276 19 E C -0.119 176.661 176.600 0.299 0.000 0.974 19 E CA -0.695 55.884 56.400 0.298 0.000 0.815 19 E CB 1.561 31.374 29.700 0.189 0.000 1.119 19 E HN 0.698 nan 8.360 nan 0.000 0.393 20 G N 2.743 111.693 108.800 0.249 0.000 2.660 20 G HA2 0.425 4.384 3.960 -0.001 0.000 0.294 20 G HA3 0.425 4.384 3.960 -0.001 0.000 0.294 20 G C -1.337 173.696 174.900 0.222 0.000 1.369 20 G CA -0.572 44.659 45.100 0.218 0.000 0.912 20 G HN 0.542 nan 8.290 nan 0.000 0.479 21 E N -0.668 119.650 120.200 0.197 0.000 2.288 21 E HA 0.621 4.971 4.350 -0.001 0.000 0.268 21 E C -1.154 175.560 176.600 0.190 0.000 0.885 21 E CA -0.818 55.727 56.400 0.242 0.000 0.767 21 E CB 3.171 33.030 29.700 0.264 0.000 1.220 21 E HN 0.266 nan 8.360 nan 0.000 0.427 22 V N 1.250 121.307 119.914 0.239 0.000 2.709 22 V HA 0.809 4.929 4.120 -0.001 0.000 0.308 22 V C 0.088 176.315 176.094 0.221 0.000 1.062 22 V CA -0.243 62.103 62.300 0.075 0.000 0.901 22 V CB 1.582 33.244 31.823 -0.268 0.000 1.003 22 V HN 0.935 nan 8.190 nan 0.000 0.425 23 G N 3.793 112.697 108.800 0.172 0.000 2.692 23 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.686 23 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.686 23 G C -0.003 174.847 174.900 -0.083 0.000 1.243 23 G CA 0.020 45.232 45.100 0.187 0.000 0.782 23 G HN 1.048 nan 8.290 nan 0.000 0.625 24 D N -0.002 120.357 120.400 -0.069 0.000 2.312 24 D HA -0.109 4.531 4.640 -0.001 0.000 0.211 24 D C 1.678 177.824 176.300 -0.258 0.000 0.964 24 D CA 1.443 55.321 54.000 -0.204 0.000 0.877 24 D CB -0.209 40.569 40.800 -0.035 0.000 0.924 24 D HN 0.601 nan 8.370 nan 0.000 0.515 25 N N 0.151 118.783 118.700 -0.114 0.000 2.398 25 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 25 N C -0.258 175.288 175.510 0.060 0.000 1.122 25 N CA 0.166 53.210 53.050 -0.010 0.000 0.866 25 N CB -0.675 37.817 38.487 0.009 0.000 0.970 25 N HN 0.214 nan 8.380 nan 0.000 0.462 26 H N 0.268 119.383 119.070 0.075 0.000 2.765 26 H HA -0.119 4.436 4.556 -0.001 0.000 0.332 26 H C -0.773 174.570 175.328 0.026 0.000 1.180 26 H CA 0.521 56.607 56.048 0.064 0.000 1.142 26 H CB -2.079 27.709 29.762 0.044 0.000 1.576 26 H HN 0.576 nan 8.280 nan 0.000 0.420 27 Q N 1.440 121.307 119.800 0.111 0.000 2.297 27 Q HA 0.226 4.566 4.340 -0.001 0.000 0.267 27 Q C 0.508 176.376 176.000 -0.220 0.000 1.006 27 Q CA 0.111 55.882 55.803 -0.054 0.000 0.896 27 Q CB 1.303 30.060 28.738 0.032 0.000 1.186 27 Q HN 0.276 nan 8.270 nan 0.000 0.392 28 K N 2.181 122.351 120.400 -0.383 0.000 2.144 28 K HA 0.502 4.821 4.320 -0.001 0.000 0.270 28 K C -0.877 175.260 176.600 -0.771 0.000 1.005 28 K CA -0.110 55.970 56.287 -0.345 0.000 0.932 28 K CB 0.780 33.183 32.500 -0.161 0.000 1.021 28 K HN 0.340 nan 8.250 nan 0.000 0.462 29 F N 0.823 120.775 119.950 0.004 0.000 2.619 29 F HA 0.372 4.899 4.527 -0.001 0.000 0.308 29 F C -0.312 175.472 175.800 -0.027 0.000 1.097 29 F CA -0.922 57.057 58.000 -0.035 0.000 0.953 29 F CB 1.508 40.465 39.000 -0.071 0.000 1.287 29 F HN 0.173 nan 8.300 nan 0.000 0.446 30 M N 4.115 123.783 119.600 0.114 0.000 2.113 30 M HA 0.545 5.024 4.480 -0.001 0.000 0.352 30 M C -1.181 175.166 176.300 0.078 0.000 1.170 30 M CA -0.123 55.203 55.300 0.043 0.000 1.053 30 M CB 0.862 33.297 32.600 -0.275 0.000 1.601 30 M HN 0.373 nan 8.290 nan 0.000 0.459 31 L N 3.632 124.903 121.223 0.080 0.000 2.341 31 L HA 0.626 4.965 4.340 -0.001 0.000 0.267 31 L C -0.565 176.158 176.870 -0.244 0.000 1.009 31 L CA -1.150 53.580 54.840 -0.182 0.000 0.819 31 L CB 2.124 43.878 42.059 -0.508 0.000 1.323 31 L HN 0.515 nan 8.230 nan 0.000 0.425 32 I N 1.852 122.196 120.570 -0.378 0.000 2.371 32 I HA 0.174 4.344 4.170 -0.001 0.000 0.290 32 I C -0.401 175.470 176.117 -0.410 0.000 1.028 32 I CA 0.045 61.132 61.300 -0.356 0.000 1.345 32 I CB 0.682 38.347 38.000 -0.559 0.000 1.407 32 I HN 0.340 nan 8.210 nan 0.000 0.501 33 F N 4.409 124.411 119.950 0.086 0.000 2.377 33 F HA 0.171 4.697 4.527 -0.001 0.000 0.360 33 F C 0.672 176.564 175.800 0.154 0.000 1.147 33 F CA -0.518 57.572 58.000 0.151 0.000 1.170 33 F CB 0.225 39.370 39.000 0.241 0.000 1.339 33 F HN 0.357 nan 8.300 nan 0.000 0.552 34 D N 2.059 122.504 120.400 0.075 0.000 2.443 34 D HA 0.080 4.719 4.640 -0.001 0.000 0.221 34 D C 1.266 177.615 176.300 0.082 0.000 1.097 34 D CA -0.157 53.869 54.000 0.043 0.000 0.865 34 D CB 0.996 41.819 40.800 0.037 0.000 1.034 34 D HN 0.547 nan 8.370 nan 0.000 0.511 35 T N -0.142 114.417 114.554 0.008 0.000 3.072 35 T HA 0.014 4.364 4.350 -0.001 0.000 0.266 35 T C 1.638 176.546 174.700 0.348 0.000 1.127 35 T CA 0.464 62.643 62.100 0.130 0.000 1.107 35 T CB 0.047 68.827 68.868 -0.148 0.000 0.910 35 T HN 0.297 nan 8.240 nan 0.000 0.513 36 G N 0.914 109.874 108.800 0.266 0.000 3.088 36 G HA2 0.408 4.368 3.960 -0.001 0.000 0.212 36 G HA3 0.408 4.368 3.960 -0.001 0.000 0.212 36 G C 0.309 175.402 174.900 0.322 0.000 1.173 36 G CA 0.104 45.426 45.100 0.370 0.000 0.779 36 G HN 0.787 nan 8.290 nan 0.000 0.540 37 S N -2.473 113.372 115.700 0.242 0.000 2.638 37 S HA 0.700 5.169 4.470 -0.001 0.000 0.274 37 S C -0.225 174.469 174.600 0.156 0.000 1.157 37 S CA -0.117 58.184 58.200 0.168 0.000 0.826 37 S CB 1.866 65.234 63.200 0.279 0.000 1.139 37 S HN 0.638 nan 8.310 nan 0.000 0.474 38 A N 0.665 123.554 122.820 0.116 0.000 2.610 38 A HA 0.591 4.911 4.320 -0.001 0.000 0.291 38 A C -0.353 177.333 177.584 0.170 0.000 1.116 38 A CA -0.439 51.685 52.037 0.144 0.000 0.963 38 A CB -0.705 18.361 19.000 0.110 0.000 1.220 38 A HN 0.684 nan 8.150 nan 0.000 0.530 39 N N -0.731 118.087 118.700 0.196 0.000 2.265 39 N HA 0.642 5.381 4.740 -0.001 0.000 0.300 39 N C -1.207 174.469 175.510 0.278 0.000 1.148 39 N CA -0.461 52.731 53.050 0.237 0.000 0.772 39 N CB 2.232 40.849 38.487 0.216 0.000 1.434 39 N HN 0.208 nan 8.380 nan 0.000 0.481 40 L N 2.316 123.712 121.223 0.288 0.000 2.317 40 L HA 0.768 5.108 4.340 -0.001 0.000 0.281 40 L C -1.506 175.532 176.870 0.280 0.000 1.024 40 L CA -0.502 54.461 54.840 0.204 0.000 0.810 40 L CB 0.543 42.739 42.059 0.228 0.000 1.240 40 L HN 0.648 nan 8.230 nan 0.000 0.427 41 W N 5.340 126.632 121.300 -0.013 0.000 3.296 41 W HA 0.701 5.360 4.660 -0.001 0.000 0.314 41 W C -2.059 174.345 176.519 -0.191 0.000 1.238 41 W CA -1.054 56.253 57.345 -0.063 0.000 1.193 41 W CB 0.706 30.132 29.460 -0.057 0.000 1.383 41 W HN 0.627 nan 8.180 nan 0.000 0.545 42 V N -0.572 119.328 119.914 -0.023 0.000 2.925 42 V HA 0.666 4.785 4.120 -0.001 0.000 0.311 42 V C -2.528 173.595 176.094 0.048 0.000 1.104 42 V CA -2.845 59.247 62.300 -0.347 0.000 0.954 42 V CB 2.055 33.188 31.823 -1.150 0.000 1.022 42 V HN 0.378 nan 8.190 nan 0.000 0.427 43 P HA 0.119 nan 4.420 nan 0.000 0.267 43 P C -0.058 177.362 177.300 0.200 0.000 1.205 43 P CA 0.567 63.815 63.100 0.246 0.000 0.765 43 P CB 1.291 33.176 31.700 0.309 0.000 0.828 44 S N 2.127 117.931 115.700 0.175 0.000 2.586 44 S HA 0.142 4.611 4.470 -0.001 0.000 0.274 44 S C 1.415 176.133 174.600 0.196 0.000 1.281 44 S CA -0.517 57.813 58.200 0.217 0.000 1.035 44 S CB 0.711 64.015 63.200 0.173 0.000 0.962 44 S HN 0.328 nan 8.310 nan 0.000 0.512 45 K N 3.087 123.601 120.400 0.190 0.000 2.160 45 K HA -0.050 4.269 4.320 -0.001 0.000 0.206 45 K C 1.247 177.911 176.600 0.108 0.000 1.047 45 K CA 1.786 58.145 56.287 0.119 0.000 0.930 45 K CB -0.139 32.396 32.500 0.058 0.000 0.720 45 K HN 0.643 nan 8.250 nan 0.000 0.450 46 K N -0.442 120.044 120.400 0.142 0.000 2.505 46 K HA 0.045 4.365 4.320 -0.001 0.000 0.192 46 K C 0.021 176.691 176.600 0.118 0.000 1.025 46 K CA -0.002 56.363 56.287 0.130 0.000 1.086 46 K CB -0.255 32.353 32.500 0.181 0.000 0.840 46 K HN 0.123 nan 8.250 nan 0.000 0.514 47 c N 2.382 121.052 118.600 0.115 0.000 2.566 47 c HA 0.169 4.739 4.570 -0.001 0.000 0.393 47 c C 1.072 175.206 174.090 0.073 0.000 1.309 47 c CA -0.615 55.770 56.329 0.093 0.000 1.801 47 c CB -0.629 41.944 42.510 0.105 0.000 2.493 47 c HN 0.447 nan 8.230 nan 0.000 0.575 48 N N 2.873 121.607 118.700 0.056 0.000 2.280 48 N HA 0.027 4.766 4.740 -0.001 0.000 0.192 48 N C 0.352 175.887 175.510 0.042 0.000 1.109 48 N CA 0.099 53.175 53.050 0.043 0.000 0.855 48 N CB 0.299 38.805 38.487 0.032 0.000 0.974 48 N HN 0.614 nan 8.380 nan 0.000 0.482 49 S N 0.816 116.547 115.700 0.051 0.000 2.549 49 S HA -0.018 4.451 4.470 -0.001 0.000 0.286 49 S C 1.606 176.244 174.600 0.063 0.000 1.314 49 S CA -0.283 57.950 58.200 0.056 0.000 1.062 49 S CB 1.097 64.340 63.200 0.072 0.000 0.865 49 S HN 0.411 nan 8.310 nan 0.000 0.498 50 S N 3.420 119.150 115.700 0.050 0.000 2.383 50 S HA -0.139 4.330 4.470 -0.001 0.000 0.229 50 S C 2.086 176.707 174.600 0.036 0.000 1.030 50 S CA 1.131 59.352 58.200 0.036 0.000 1.002 50 S CB -1.080 62.136 63.200 0.027 0.000 0.829 50 S HN 0.860 nan 8.310 nan 0.000 0.467 51 G N 0.503 109.348 108.800 0.075 0.000 2.442 51 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.219 51 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.219 51 G C 1.482 176.390 174.900 0.013 0.000 1.141 51 G CA 1.011 46.141 45.100 0.051 0.000 0.763 51 G HN 0.644 nan 8.290 nan 0.000 0.554 52 c N 1.458 120.132 118.600 0.123 0.000 2.432 52 c HA 0.021 4.590 4.570 -0.001 0.000 0.282 52 c C 3.317 177.432 174.090 0.041 0.000 1.388 52 c CA 1.124 57.521 56.329 0.115 0.000 1.777 52 c CB -0.835 41.759 42.510 0.140 0.000 1.882 52 c HN 0.613 nan 8.230 nan 0.000 0.520 53 S N 1.464 117.174 115.700 0.017 0.000 2.507 53 S HA -0.046 4.423 4.470 -0.001 0.000 0.235 53 S C 1.146 175.731 174.600 -0.026 0.000 0.988 53 S CA 1.181 59.382 58.200 0.001 0.000 0.944 53 S CB -0.695 62.506 63.200 0.001 0.000 0.762 53 S HN 0.825 nan 8.310 nan 0.000 0.526 54 I N -3.000 117.534 120.570 -0.060 0.000 3.947 54 I HA 0.522 4.691 4.170 -0.001 0.000 0.327 54 I C -0.608 175.437 176.117 -0.120 0.000 1.519 54 I CA -0.770 60.477 61.300 -0.089 0.000 1.122 54 I CB 0.375 38.309 38.000 -0.111 0.000 1.146 54 I HN -0.097 nan 8.210 nan 0.000 0.442 55 K N 1.691 122.040 120.400 -0.087 0.000 2.340 55 K HA 0.440 4.759 4.320 -0.001 0.000 0.244 55 K C -0.766 175.843 176.600 0.015 0.000 0.973 55 K CA -0.764 55.479 56.287 -0.073 0.000 0.828 55 K CB 1.346 33.806 32.500 -0.066 0.000 1.226 55 K HN 0.040 nan 8.250 nan 0.000 0.437 56 N N 2.315 121.039 118.700 0.040 0.000 2.431 56 N HA 0.138 4.877 4.740 -0.001 0.000 0.265 56 N C -0.145 175.547 175.510 0.303 0.000 1.184 56 N CA 0.130 53.214 53.050 0.056 0.000 0.943 56 N CB 0.502 38.928 38.487 -0.101 0.000 1.080 56 N HN 0.277 nan 8.380 nan 0.000 0.477 57 L N 1.852 123.225 121.223 0.249 0.000 2.358 57 L HA 0.402 4.741 4.340 -0.001 0.000 0.268 57 L C -0.147 177.012 176.870 0.482 0.000 1.032 57 L CA -1.094 53.959 54.840 0.355 0.000 0.805 57 L CB 0.763 42.939 42.059 0.196 0.000 1.253 57 L HN 0.451 nan 8.230 nan 0.000 0.452 58 Y N 0.825 121.326 120.300 0.336 0.000 2.331 58 Y HA 0.247 4.797 4.550 -0.001 0.000 0.338 58 Y C -0.547 175.448 175.900 0.159 0.000 0.992 58 Y CA -0.539 57.756 58.100 0.325 0.000 1.121 58 Y CB 1.194 39.789 38.460 0.226 0.000 1.184 58 Y HN 0.440 nan 8.280 nan 0.000 0.469 59 D N 4.204 124.335 120.400 -0.448 0.000 2.454 59 D HA 0.082 4.721 4.640 -0.001 0.000 0.225 59 D C 0.528 176.331 176.300 -0.828 0.000 1.081 59 D CA 0.020 53.748 54.000 -0.452 0.000 0.864 59 D CB 1.310 41.976 40.800 -0.224 0.000 1.040 59 D HN 0.772 nan 8.370 nan 0.000 0.517 60 S N 1.487 116.663 115.700 -0.872 0.000 2.507 60 S HA -0.159 4.310 4.470 -0.001 0.000 0.235 60 S C 1.761 175.999 174.600 -0.604 0.000 0.988 60 S CA 0.863 58.510 58.200 -0.923 0.000 0.944 60 S CB -0.148 62.329 63.200 -1.205 0.000 0.762 60 S HN 0.389 nan 8.310 nan 0.000 0.526 61 S N 1.693 117.175 115.700 -0.363 0.000 2.470 61 S HA 0.139 4.608 4.470 -0.001 0.000 0.225 61 S C 1.335 175.868 174.600 -0.112 0.000 1.006 61 S CA -0.036 58.060 58.200 -0.175 0.000 0.934 61 S CB -0.426 62.707 63.200 -0.111 0.000 0.778 61 S HN 0.544 nan 8.310 nan 0.000 0.517 62 K N 1.483 121.792 120.400 -0.152 0.000 2.504 62 K HA 0.272 4.592 4.320 -0.001 0.000 0.199 62 K C -0.018 176.552 176.600 -0.050 0.000 1.028 62 K CA -0.051 56.183 56.287 -0.088 0.000 1.164 62 K CB 0.265 32.707 32.500 -0.096 0.000 0.877 62 K HN 0.262 nan 8.250 nan 0.000 0.508 63 S N 0.681 116.366 115.700 -0.024 0.000 2.707 63 S HA 0.222 4.691 4.470 -0.001 0.000 0.303 63 S C 0.482 175.161 174.600 0.131 0.000 1.132 63 S CA -0.765 57.474 58.200 0.065 0.000 1.046 63 S CB 0.759 64.040 63.200 0.134 0.000 1.004 63 S HN -0.018 nan 8.310 nan 0.000 0.483 64 K N 2.193 122.655 120.400 0.103 0.000 2.365 64 K HA 0.019 4.338 4.320 -0.001 0.000 0.199 64 K C 1.743 178.423 176.600 0.132 0.000 1.045 64 K CA 1.038 57.390 56.287 0.109 0.000 0.962 64 K CB -0.318 32.225 32.500 0.072 0.000 0.759 64 K HN 0.706 nan 8.250 nan 0.000 0.469 65 S N -0.376 115.413 115.700 0.148 0.000 2.593 65 S HA -0.020 4.450 4.470 -0.001 0.000 0.217 65 S C 0.624 175.348 174.600 0.208 0.000 0.966 65 S CA -0.556 57.732 58.200 0.146 0.000 0.914 65 S CB -0.606 62.667 63.200 0.121 0.000 0.776 65 S HN 0.269 nan 8.310 nan 0.000 0.523 66 Y N 3.570 123.959 120.300 0.149 0.000 2.632 66 Y HA 0.221 4.771 4.550 -0.001 0.000 0.329 66 Y C -0.100 175.886 175.900 0.143 0.000 1.174 66 Y CA -0.407 57.814 58.100 0.201 0.000 1.469 66 Y CB 0.090 38.683 38.460 0.222 0.000 1.242 66 Y HN 0.224 nan 8.280 nan 0.000 0.540 67 E N 6.841 126.772 120.200 -0.448 0.000 2.114 67 E HA 0.163 4.513 4.350 -0.001 0.000 0.266 67 E C -0.854 175.303 176.600 -0.737 0.000 0.896 67 E CA -0.947 55.172 56.400 -0.468 0.000 0.750 67 E CB 1.214 30.802 29.700 -0.186 0.000 1.121 67 E HN 0.547 nan 8.360 nan 0.000 0.413 68 K N 2.831 122.785 120.400 -0.744 0.000 2.382 68 K HA -0.025 4.294 4.320 -0.001 0.000 0.275 68 K C -0.169 176.342 176.600 -0.148 0.000 1.009 68 K CA 0.294 56.339 56.287 -0.404 0.000 0.970 68 K CB 0.760 33.192 32.500 -0.113 0.000 0.934 68 K HN 0.493 nan 8.250 nan 0.000 0.479 69 D N 1.501 121.897 120.400 -0.006 0.000 3.163 69 D HA 0.141 4.781 4.640 -0.001 0.000 0.228 69 D C 0.888 177.240 176.300 0.086 0.000 1.521 69 D CA 1.205 55.223 54.000 0.030 0.000 1.334 69 D CB 0.384 41.219 40.800 0.059 0.000 1.126 69 D HN 0.780 nan 8.370 nan 0.000 0.304 70 G N 0.336 109.260 108.800 0.207 0.000 2.254 70 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.225 70 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.225 70 G C 0.427 175.415 174.900 0.147 0.000 1.003 70 G CA 0.592 45.757 45.100 0.109 0.000 0.622 70 G HN 0.465 nan 8.290 nan 0.000 0.507 71 T N 2.991 117.659 114.554 0.189 0.000 2.866 71 T HA 0.340 4.689 4.350 -0.001 0.000 0.293 71 T C 0.665 175.489 174.700 0.206 0.000 1.005 71 T CA 0.663 62.878 62.100 0.192 0.000 1.162 71 T CB 0.738 69.754 68.868 0.247 0.000 0.968 71 T HN 0.442 nan 8.240 nan 0.000 0.530 72 K N 1.786 122.253 120.400 0.112 0.000 2.237 72 K HA 0.599 4.918 4.320 -0.001 0.000 0.270 72 K C -0.422 176.170 176.600 -0.013 0.000 1.015 72 K CA -0.595 55.723 56.287 0.051 0.000 0.949 72 K CB 1.256 33.771 32.500 0.025 0.000 0.976 72 K HN 0.344 nan 8.250 nan 0.000 0.472 73 V N 2.082 121.915 119.914 -0.134 0.000 3.098 73 V HA 0.264 4.383 4.120 -0.001 0.000 0.294 73 V C -2.022 173.933 176.094 -0.231 0.000 1.351 73 V CA -0.781 61.402 62.300 -0.196 0.000 0.999 73 V CB 2.358 33.934 31.823 -0.412 0.000 1.104 73 V HN 0.775 nan 8.190 nan 0.000 0.438 74 D N 5.354 125.645 120.400 -0.182 0.000 2.457 74 D HA 0.587 5.226 4.640 -0.001 0.000 0.240 74 D C -0.999 175.175 176.300 -0.210 0.000 1.041 74 D CA -0.230 53.652 54.000 -0.196 0.000 0.861 74 D CB 2.500 43.216 40.800 -0.140 0.000 1.394 74 D HN 0.388 nan 8.370 nan 0.000 0.473 75 I N 1.451 121.868 120.570 -0.255 0.000 2.439 75 I HA 0.171 4.341 4.170 -0.001 0.000 0.285 75 I C -0.025 175.890 176.117 -0.336 0.000 1.021 75 I CA -0.363 60.747 61.300 -0.317 0.000 1.091 75 I CB 1.433 39.221 38.000 -0.353 0.000 1.242 75 I HN 0.076 nan 8.210 nan 0.000 0.439 76 T N 6.757 121.117 114.554 -0.323 0.000 2.744 76 T HA 0.566 4.915 4.350 -0.001 0.000 0.291 76 T C -0.486 174.053 174.700 -0.269 0.000 0.957 76 T CA -0.121 61.859 62.100 -0.199 0.000 1.002 76 T CB 0.462 69.266 68.868 -0.108 0.000 0.919 76 T HN 0.184 nan 8.240 nan 0.000 0.468 77 Y N 0.184 120.489 120.300 0.008 0.000 2.602 77 Y HA 0.536 5.086 4.550 -0.001 0.000 0.330 77 Y C 1.666 177.586 175.900 0.033 0.000 1.114 77 Y CA -1.089 57.037 58.100 0.044 0.000 1.182 77 Y CB 0.808 39.309 38.460 0.068 0.000 1.305 77 Y HN 0.661 nan 8.280 nan 0.000 0.502 78 G N -0.327 108.600 108.800 0.211 0.000 2.450 78 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.220 78 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.220 78 G C 1.217 176.181 174.900 0.106 0.000 1.130 78 G CA 1.331 46.501 45.100 0.116 0.000 0.760 78 G HN 0.550 nan 8.290 nan 0.000 0.557 79 S N -0.182 115.598 115.700 0.135 0.000 2.593 79 S HA 0.456 4.925 4.470 -0.001 0.000 0.217 79 S C 0.847 175.508 174.600 0.103 0.000 0.966 79 S CA 0.521 58.781 58.200 0.099 0.000 0.914 79 S CB 0.197 63.446 63.200 0.081 0.000 0.776 79 S HN 1.026 nan 8.310 nan 0.000 0.523 80 G N -0.094 108.786 108.800 0.134 0.000 2.369 80 G HA2 0.240 4.200 3.960 -0.001 0.000 0.307 80 G HA3 0.240 4.200 3.960 -0.001 0.000 0.307 80 G C -1.219 173.763 174.900 0.136 0.000 1.327 80 G CA -0.959 44.201 45.100 0.099 0.000 0.963 80 G HN 0.014 nan 8.290 nan 0.000 0.590 81 T N 0.037 114.617 114.554 0.043 0.000 2.855 81 T HA 0.746 5.096 4.350 -0.001 0.000 0.281 81 T C 0.264 174.898 174.700 -0.110 0.000 1.007 81 T CA 0.065 62.158 62.100 -0.010 0.000 1.009 81 T CB 1.493 70.330 68.868 -0.052 0.000 0.983 81 T HN 1.731 nan 8.240 nan 0.000 0.455 82 V N 0.467 120.257 119.914 -0.207 0.000 2.864 82 V HA 0.811 4.930 4.120 -0.001 0.000 0.314 82 V C -0.906 174.971 176.094 -0.362 0.000 1.073 82 V CA -1.058 61.000 62.300 -0.404 0.000 0.956 82 V CB 1.846 33.161 31.823 -0.846 0.000 1.023 82 V HN 0.779 nan 8.190 nan 0.000 0.435 83 K N 1.672 121.877 120.400 -0.325 0.000 2.395 83 K HA 0.943 5.262 4.320 -0.001 0.000 0.247 83 K C -0.045 176.415 176.600 -0.232 0.000 0.973 83 K CA -0.231 55.910 56.287 -0.244 0.000 0.828 83 K CB 2.419 34.831 32.500 -0.147 0.000 1.272 83 K HN 1.305 nan 8.250 nan 0.000 0.439 84 G N 0.692 109.378 108.800 -0.189 0.000 2.441 84 G HA2 0.438 4.397 3.960 -0.001 0.000 0.225 84 G HA3 0.438 4.397 3.960 -0.001 0.000 0.225 84 G C -2.000 172.862 174.900 -0.063 0.000 1.200 84 G CA -0.750 44.268 45.100 -0.137 0.000 0.947 84 G HN 0.498 nan 8.290 nan 0.000 0.484 85 F N -1.545 118.278 119.950 -0.212 0.000 2.645 85 F HA 0.844 5.370 4.527 -0.001 0.000 0.310 85 F C -0.982 174.657 175.800 -0.270 0.000 1.102 85 F CA -2.095 55.777 58.000 -0.213 0.000 0.952 85 F CB 0.855 39.810 39.000 -0.074 0.000 1.326 85 F HN 0.427 nan 8.300 nan 0.000 0.456 86 F N 1.176 121.106 119.950 -0.034 0.000 2.450 86 F HA 0.599 5.125 4.527 -0.001 0.000 0.339 86 F C 0.750 176.426 175.800 -0.207 0.000 1.146 86 F CA 0.535 58.412 58.000 -0.206 0.000 1.267 86 F CB 1.275 40.185 39.000 -0.150 0.000 1.178 86 F HN 0.645 nan 8.300 nan 0.000 0.585 87 S N 0.738 116.264 115.700 -0.291 0.000 2.688 87 S HA 0.560 5.029 4.470 -0.001 0.000 0.275 87 S C -1.454 172.826 174.600 -0.534 0.000 1.175 87 S CA -1.104 56.873 58.200 -0.373 0.000 0.818 87 S CB 2.343 65.298 63.200 -0.408 0.000 1.157 87 S HN 0.515 nan 8.310 nan 0.000 0.482 88 K N 1.230 121.476 120.400 -0.256 0.000 2.588 88 K HA 0.562 4.882 4.320 -0.001 0.000 0.250 88 K C -2.248 174.503 176.600 0.251 0.000 0.972 88 K CA -0.313 55.973 56.287 -0.001 0.000 0.821 88 K CB 1.413 33.882 32.500 -0.051 0.000 1.249 88 K HN 0.635 nan 8.250 nan 0.000 0.442 89 D N 2.566 123.270 120.400 0.507 0.000 2.752 89 D HA 0.272 4.912 4.640 -0.001 0.000 0.313 89 D C -1.561 174.912 176.300 0.288 0.000 1.225 89 D CA -0.615 53.647 54.000 0.436 0.000 0.976 89 D CB 1.380 42.561 40.800 0.635 0.000 1.443 89 D HN 0.387 nan 8.370 nan 0.000 0.515 90 L N 1.189 122.529 121.223 0.196 0.000 2.410 90 L HA 0.403 4.742 4.340 -0.001 0.000 0.273 90 L C -0.884 176.037 176.870 0.085 0.000 1.152 90 L CA 0.082 54.995 54.840 0.122 0.000 0.855 90 L CB 0.703 42.797 42.059 0.060 0.000 1.129 90 L HN 0.168 nan 8.230 nan 0.000 0.463 91 V N 4.340 124.306 119.914 0.086 0.000 2.459 91 V HA 0.525 4.645 4.120 -0.001 0.000 0.295 91 V C -0.020 176.107 176.094 0.055 0.000 1.029 91 V CA -0.534 61.790 62.300 0.040 0.000 0.874 91 V CB 1.757 33.598 31.823 0.029 0.000 0.985 91 V HN 0.851 nan 8.190 nan 0.000 0.438 92 T N 6.631 121.239 114.554 0.089 0.000 2.809 92 T HA 0.675 5.025 4.350 -0.001 0.000 0.284 92 T C -0.593 174.150 174.700 0.071 0.000 0.992 92 T CA -0.309 61.855 62.100 0.106 0.000 0.957 92 T CB 0.862 69.862 68.868 0.219 0.000 0.942 92 T HN 0.377 nan 8.240 nan 0.000 0.439 93 L N 3.132 124.365 121.223 0.017 0.000 2.372 93 L HA 0.626 4.965 4.340 -0.001 0.000 0.274 93 L C 1.134 177.969 176.870 -0.058 0.000 0.988 93 L CA -0.670 54.171 54.840 0.001 0.000 0.833 93 L CB 1.236 43.278 42.059 -0.028 0.000 1.236 93 L HN 0.953 nan 8.230 nan 0.000 0.410 94 G N 2.372 111.156 108.800 -0.027 0.000 2.611 94 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.301 94 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.301 94 G C 0.560 175.460 174.900 0.001 0.000 1.233 94 G CA 0.578 45.665 45.100 -0.023 0.000 0.993 94 G HN 0.950 nan 8.290 nan 0.000 0.553 95 H N 0.494 119.564 119.070 -0.000 0.000 2.524 95 H HA 0.523 5.079 4.556 -0.001 0.000 0.280 95 H C 0.889 176.222 175.328 0.009 0.000 1.018 95 H CA 0.270 56.318 56.048 -0.001 0.000 1.165 95 H CB -0.180 29.581 29.762 -0.002 0.000 1.411 95 H HN 0.397 nan 8.280 nan 0.000 0.569 96 L N 0.640 121.750 121.223 -0.188 0.000 2.330 96 L HA 0.486 4.826 4.340 -0.001 0.000 0.271 96 L C 0.072 176.926 176.870 -0.027 0.000 1.013 96 L CA -0.828 53.946 54.840 -0.111 0.000 0.816 96 L CB 2.117 44.068 42.059 -0.181 0.000 1.287 96 L HN 0.078 nan 8.230 nan 0.000 0.435 97 S N 2.198 117.905 115.700 0.011 0.000 2.607 97 S HA 0.867 5.337 4.470 -0.001 0.000 0.273 97 S C -1.218 173.403 174.600 0.036 0.000 1.148 97 S CA -0.599 57.630 58.200 0.049 0.000 0.833 97 S CB 1.932 65.203 63.200 0.118 0.000 1.130 97 S HN 0.660 nan 8.310 nan 0.000 0.470 98 M N 2.301 121.931 119.600 0.049 0.000 2.635 98 M HA 0.344 4.824 4.480 -0.001 0.000 0.283 98 M C -3.113 173.253 176.300 0.110 0.000 1.014 98 M CA -0.838 54.498 55.300 0.060 0.000 0.850 98 M CB 1.835 34.449 32.600 0.024 0.000 1.798 98 M HN 0.389 nan 8.290 nan 0.000 0.552 99 P HA 0.215 nan 4.420 nan 0.000 0.267 99 P C -2.089 175.369 177.300 0.264 0.000 1.209 99 P CA 0.422 63.623 63.100 0.169 0.000 0.763 99 P CB 0.021 31.792 31.700 0.118 0.000 0.816 100 Y N 2.375 122.745 120.300 0.117 0.000 2.433 100 Y HA 0.315 4.865 4.550 -0.001 0.000 0.337 100 Y C -0.054 175.972 175.900 0.210 0.000 1.026 100 Y CA -1.397 56.776 58.100 0.122 0.000 1.037 100 Y CB 1.810 40.329 38.460 0.098 0.000 1.245 100 Y HN 0.135 nan 8.280 nan 0.000 0.443 101 K N 6.013 126.243 120.400 -0.282 0.000 2.412 101 K HA 0.357 4.676 4.320 -0.001 0.000 0.281 101 K C -1.251 175.284 176.600 -0.108 0.000 1.027 101 K CA 0.247 56.392 56.287 -0.237 0.000 0.989 101 K CB 0.173 32.449 32.500 -0.373 0.000 0.935 101 K HN 0.549 nan 8.250 nan 0.000 0.475 102 F N 2.164 122.118 119.950 0.006 0.000 2.754 102 F HA 0.583 5.110 4.527 -0.001 0.000 0.320 102 F C -1.309 174.530 175.800 0.064 0.000 1.156 102 F CA -1.368 56.664 58.000 0.053 0.000 0.950 102 F CB 0.794 39.788 39.000 -0.011 0.000 1.388 102 F HN 0.173 nan 8.300 nan 0.000 0.485 103 I N 1.127 121.771 120.570 0.124 0.000 2.441 103 I HA 0.329 4.498 4.170 -0.001 0.000 0.295 103 I C -0.902 175.167 176.117 -0.079 0.000 0.994 103 I CA -0.703 60.459 61.300 -0.231 0.000 1.144 103 I CB 1.962 39.781 38.000 -0.301 0.000 1.314 103 I HN 0.589 nan 8.210 nan 0.000 0.445 104 E N 5.280 125.201 120.200 -0.467 0.000 2.055 104 E HA 0.309 4.658 4.350 -0.001 0.000 0.274 104 E C -1.015 175.355 176.600 -0.383 0.000 0.949 104 E CA -0.551 55.628 56.400 -0.367 0.000 0.775 104 E CB 1.940 31.238 29.700 -0.671 0.000 1.097 104 E HN 0.266 nan 8.360 nan 0.000 0.404 105 V N 5.394 125.231 119.914 -0.129 0.000 2.488 105 V HA 0.075 4.194 4.120 -0.001 0.000 0.277 105 V C 1.150 177.201 176.094 -0.071 0.000 1.046 105 V CA 0.178 62.369 62.300 -0.182 0.000 0.986 105 V CB 0.553 32.196 31.823 -0.299 0.000 0.989 105 V HN 0.660 nan 8.190 nan 0.000 0.475 106 I N -0.100 120.435 120.570 -0.058 0.000 4.082 106 I HA 0.519 4.688 4.170 -0.001 0.000 0.337 106 I C 0.055 176.166 176.117 -0.011 0.000 1.352 106 I CA 0.138 61.456 61.300 0.030 0.000 1.097 106 I CB 0.759 38.833 38.000 0.123 0.000 1.048 106 I HN 0.546 nan 8.210 nan 0.000 0.393 107 D N 1.428 121.775 120.400 -0.087 0.000 2.763 107 D HA 0.261 4.901 4.640 -0.001 0.000 0.235 107 D C 0.374 176.569 176.300 -0.175 0.000 1.334 107 D CA -0.078 53.867 54.000 -0.093 0.000 0.950 107 D CB 1.853 42.606 40.800 -0.077 0.000 1.433 107 D HN 0.182 nan 8.370 nan 0.000 0.580 108 T N -0.370 114.101 114.554 -0.138 0.000 3.043 108 T HA 0.137 4.486 4.350 -0.001 0.000 0.272 108 T C 0.865 175.509 174.700 -0.092 0.000 0.990 108 T CA -0.266 61.703 62.100 -0.218 0.000 0.897 108 T CB 0.159 68.838 68.868 -0.315 0.000 1.111 108 T HN 0.140 nan 8.240 nan 0.000 0.529 109 D N 2.586 122.964 120.400 -0.037 0.000 2.149 109 D HA -0.160 4.479 4.640 -0.001 0.000 0.194 109 D C 1.407 177.706 176.300 -0.002 0.000 1.001 109 D CA 1.549 55.550 54.000 0.001 0.000 0.849 109 D CB -0.278 40.522 40.800 -0.000 0.000 0.939 109 D HN 0.493 nan 8.370 nan 0.000 0.449 110 D N -0.547 119.835 120.400 -0.029 0.000 2.371 110 D HA -0.070 4.569 4.640 -0.001 0.000 0.234 110 D C 1.272 177.572 176.300 -0.001 0.000 1.049 110 D CA 0.043 54.035 54.000 -0.014 0.000 0.907 110 D CB 0.023 40.807 40.800 -0.026 0.000 0.891 110 D HN 0.023 nan 8.370 nan 0.000 0.531 111 L N -0.005 121.211 121.223 -0.012 0.000 2.693 111 L HA 0.286 4.626 4.340 -0.001 0.000 0.235 111 L C 0.137 177.072 176.870 0.109 0.000 1.127 111 L CA 0.152 55.005 54.840 0.022 0.000 0.914 111 L CB 0.108 42.113 42.059 -0.090 0.000 1.193 111 L HN -0.173 nan 8.230 nan 0.000 0.502 112 E N 0.602 120.861 120.200 0.098 0.000 2.318 112 E HA 0.284 4.633 4.350 -0.001 0.000 0.265 112 E C -1.542 175.115 176.600 0.094 0.000 1.069 112 E CA -1.548 54.924 56.400 0.119 0.000 0.893 112 E CB 0.392 30.151 29.700 0.097 0.000 1.076 112 E HN 0.051 nan 8.360 nan 0.000 0.414 113 P HA 0.045 nan 4.420 nan 0.000 0.245 113 P C 1.217 178.592 177.300 0.126 0.000 1.212 113 P CA 0.231 63.391 63.100 0.101 0.000 0.774 113 P CB 0.408 32.160 31.700 0.087 0.000 0.999 114 I N 0.021 120.683 120.570 0.153 0.000 2.091 114 I HA -0.299 3.871 4.170 -0.001 0.000 0.239 114 I C 2.519 178.784 176.117 0.247 0.000 1.061 114 I CA 1.639 63.054 61.300 0.193 0.000 1.317 114 I CB -1.731 36.393 38.000 0.208 0.000 1.031 114 I HN -0.009 nan 8.210 nan 0.000 0.401 115 Y N 1.697 122.056 120.300 0.099 0.000 2.062 115 Y HA -0.382 4.167 4.550 -0.001 0.000 0.276 115 Y C 2.880 178.737 175.900 -0.071 0.000 1.189 115 Y CA 2.266 60.363 58.100 -0.006 0.000 1.130 115 Y CB 0.050 38.491 38.460 -0.031 0.000 0.959 115 Y HN 0.144 nan 8.280 nan 0.000 0.499 116 S N -0.869 114.789 115.700 -0.070 0.000 2.470 116 S HA -0.120 4.350 4.470 -0.001 0.000 0.225 116 S C 1.964 176.514 174.600 -0.084 0.000 1.006 116 S CA 0.821 58.920 58.200 -0.168 0.000 0.934 116 S CB -0.243 62.909 63.200 -0.080 0.000 0.778 116 S HN 0.659 nan 8.310 nan 0.000 0.517 117 S N 1.380 117.082 115.700 0.003 0.000 2.436 117 S HA 0.047 4.517 4.470 -0.001 0.000 0.228 117 S C 0.890 175.512 174.600 0.036 0.000 1.014 117 S CA 0.370 58.587 58.200 0.029 0.000 0.950 117 S CB -0.697 62.545 63.200 0.070 0.000 0.784 117 S HN 0.370 nan 8.310 nan 0.000 0.504 118 V N 0.240 120.192 119.914 0.064 0.000 3.193 118 V HA 0.664 4.784 4.120 -0.001 0.000 0.320 118 V C -0.595 175.528 176.094 0.047 0.000 1.112 118 V CA -1.290 61.076 62.300 0.110 0.000 1.026 118 V CB 1.521 33.486 31.823 0.237 0.000 1.128 118 V HN 0.469 nan 8.190 nan 0.000 0.452 119 E N 2.104 122.355 120.200 0.084 0.000 2.121 119 E HA 0.632 4.981 4.350 -0.001 0.000 0.255 119 E C -1.177 175.431 176.600 0.014 0.000 0.906 119 E CA -0.503 55.870 56.400 -0.044 0.000 0.745 119 E CB 1.054 30.686 29.700 -0.113 0.000 1.155 119 E HN 0.863 nan 8.360 nan 0.000 0.424 120 F N 0.187 120.028 119.950 -0.183 0.000 2.650 120 F HA 0.427 4.953 4.527 -0.001 0.000 0.310 120 F C -0.522 175.219 175.800 -0.098 0.000 1.112 120 F CA -1.142 56.761 58.000 -0.161 0.000 0.986 120 F CB 1.310 40.249 39.000 -0.101 0.000 1.285 120 F HN -0.010 nan 8.300 nan 0.000 0.440 121 D N 1.524 121.852 120.400 -0.120 0.000 2.269 121 D HA 0.276 4.916 4.640 -0.001 0.000 0.220 121 D C 0.850 177.030 176.300 -0.200 0.000 0.962 121 D CA 1.285 55.220 54.000 -0.108 0.000 0.884 121 D CB 0.477 41.353 40.800 0.126 0.000 1.023 121 D HN 0.783 nan 8.370 nan 0.000 0.484 122 G N -0.259 108.338 108.800 -0.337 0.000 3.086 122 G HA2 0.677 4.636 3.960 -0.001 0.000 0.282 122 G HA3 0.677 4.636 3.960 -0.001 0.000 0.282 122 G C -1.321 173.064 174.900 -0.859 0.000 1.343 122 G CA -0.565 43.902 45.100 -1.055 0.000 0.895 122 G HN 0.011 nan 8.290 nan 0.000 0.557 123 I N 0.025 119.798 120.570 -1.329 0.000 2.619 123 I HA 0.357 4.526 4.170 -0.001 0.000 0.292 123 I C -1.439 174.365 176.117 -0.521 0.000 1.100 123 I CA -0.728 60.120 61.300 -0.753 0.000 1.043 123 I CB 2.444 40.148 38.000 -0.494 0.000 1.239 123 I HN 0.311 nan 8.210 nan 0.000 0.420 124 L N 5.767 126.728 121.223 -0.437 0.000 2.298 124 L HA 0.719 5.058 4.340 -0.001 0.000 0.284 124 L C 0.233 177.046 176.870 -0.095 0.000 1.013 124 L CA 0.078 54.756 54.840 -0.269 0.000 0.824 124 L CB 1.180 42.993 42.059 -0.409 0.000 1.221 124 L HN 0.637 nan 8.230 nan 0.000 0.418 125 G N 4.891 113.723 108.800 0.053 0.000 2.432 125 G HA2 0.440 4.399 3.960 -0.001 0.000 0.257 125 G HA3 0.440 4.399 3.960 -0.001 0.000 0.257 125 G C 0.062 175.030 174.900 0.115 0.000 1.238 125 G CA -0.442 44.732 45.100 0.123 0.000 0.838 125 G HN 0.724 nan 8.290 nan 0.000 0.547 126 L N 2.441 123.750 121.223 0.144 0.000 3.267 126 L HA 0.272 4.611 4.340 -0.001 0.000 0.289 126 L C 1.586 178.755 176.870 0.498 0.000 1.260 126 L CA -0.343 54.591 54.840 0.155 0.000 1.034 126 L CB 0.395 42.321 42.059 -0.221 0.000 1.413 126 L HN 0.694 nan 8.230 nan 0.000 0.594 127 G N -0.484 108.551 108.800 0.392 0.000 2.546 127 G HA2 0.164 4.124 3.960 -0.001 0.000 0.239 127 G HA3 0.164 4.124 3.960 -0.001 0.000 0.239 127 G C -1.124 173.905 174.900 0.215 0.000 1.476 127 G CA -0.193 45.130 45.100 0.373 0.000 1.064 127 G HN 0.018 nan 8.290 nan 0.000 0.561 128 W N -1.316 119.983 121.300 -0.002 0.000 2.578 128 W HA 0.571 5.230 4.660 -0.001 0.000 0.364 128 W C 1.560 178.102 176.519 0.037 0.000 1.144 128 W CA -0.793 56.580 57.345 0.047 0.000 1.242 128 W CB 1.645 31.035 29.460 -0.117 0.000 1.382 128 W HN 0.524 nan 8.180 nan 0.000 0.625 129 K N 0.177 120.759 120.400 0.303 0.000 2.034 129 K HA -0.253 4.066 4.320 -0.001 0.000 0.214 129 K C 0.946 177.608 176.600 0.103 0.000 1.051 129 K CA 2.343 58.730 56.287 0.166 0.000 0.931 129 K CB -0.190 32.398 32.500 0.146 0.000 0.715 129 K HN 0.405 nan 8.250 nan 0.000 0.446 130 D N 0.398 120.856 120.400 0.096 0.000 2.378 130 D HA -0.106 4.534 4.640 -0.001 0.000 0.222 130 D C 1.330 177.610 176.300 -0.033 0.000 0.980 130 D CA 0.424 54.436 54.000 0.020 0.000 0.907 130 D CB 0.117 40.918 40.800 0.001 0.000 0.899 130 D HN 0.173 nan 8.370 nan 0.000 0.527 131 L N -0.141 121.058 121.223 -0.040 0.000 2.567 131 L HA 0.149 4.489 4.340 -0.001 0.000 0.225 131 L C 0.597 177.418 176.870 -0.082 0.000 1.119 131 L CA 0.181 54.929 54.840 -0.154 0.000 0.871 131 L CB -0.229 41.675 42.059 -0.259 0.000 1.036 131 L HN -0.141 nan 8.230 nan 0.000 0.459 132 S N -0.724 114.972 115.700 -0.007 0.000 2.672 132 S HA 0.533 5.003 4.470 -0.001 0.000 0.276 132 S C -0.017 174.593 174.600 0.018 0.000 1.207 132 S CA -0.687 57.527 58.200 0.024 0.000 1.002 132 S CB 1.102 64.340 63.200 0.063 0.000 0.998 132 S HN 0.125 nan 8.310 nan 0.000 0.542 133 I N 1.630 122.233 120.570 0.055 0.000 2.330 133 I HA 0.545 4.714 4.170 -0.001 0.000 0.289 133 I C 1.033 177.246 176.117 0.161 0.000 1.001 133 I CA -0.065 61.283 61.300 0.079 0.000 1.193 133 I CB 0.923 38.961 38.000 0.063 0.000 1.345 133 I HN 1.131 nan 8.210 nan 0.000 0.461 134 G N 3.357 112.182 108.800 0.041 0.000 2.143 134 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.175 134 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.175 134 G C 0.344 175.150 174.900 -0.156 0.000 1.004 134 G CA -0.208 44.821 45.100 -0.118 0.000 0.671 134 G HN 0.601 nan 8.290 nan 0.000 0.512 135 S N -0.626 115.033 115.700 -0.070 0.000 3.356 135 S HA -0.204 4.265 4.470 -0.001 0.000 0.376 135 S C 0.465 175.018 174.600 -0.078 0.000 0.924 135 S CA 1.296 59.463 58.200 -0.055 0.000 1.316 135 S CB -1.109 62.057 63.200 -0.057 0.000 0.922 135 S HN 0.937 nan 8.310 nan 0.000 0.553 136 I N 1.490 122.029 120.570 -0.053 0.000 2.354 136 I HA 0.292 4.461 4.170 -0.001 0.000 0.292 136 I C 0.192 176.327 176.117 0.030 0.000 0.989 136 I CA -0.883 60.375 61.300 -0.070 0.000 1.188 136 I CB 1.424 39.351 38.000 -0.122 0.000 1.342 136 I HN 0.157 nan 8.210 nan 0.000 0.457 137 D N 8.235 128.664 120.400 0.047 0.000 2.390 137 D HA 0.173 4.812 4.640 -0.001 0.000 0.249 137 D C -2.380 174.011 176.300 0.152 0.000 1.144 137 D CA -0.632 53.416 54.000 0.080 0.000 0.880 137 D CB 0.413 41.244 40.800 0.052 0.000 1.182 137 D HN 0.219 nan 8.370 nan 0.000 0.451 138 P HA -0.041 nan 4.420 nan 0.000 0.264 138 P C 0.745 178.010 177.300 -0.059 0.000 1.183 138 P CA 0.054 63.169 63.100 0.025 0.000 0.763 138 P CB 0.566 32.183 31.700 -0.139 0.000 0.807 139 I N 3.935 124.431 120.570 -0.123 0.000 2.264 139 I HA -0.236 3.933 4.170 -0.001 0.000 0.248 139 I C 1.467 177.445 176.117 -0.231 0.000 1.111 139 I CA 1.589 62.674 61.300 -0.360 0.000 1.382 139 I CB 0.161 37.733 38.000 -0.714 0.000 1.060 139 I HN 0.096 nan 8.210 nan 0.000 0.418 140 V N 0.319 120.120 119.914 -0.189 0.000 2.515 140 V HA -0.227 3.892 4.120 -0.001 0.000 0.250 140 V C 2.377 178.333 176.094 -0.230 0.000 1.058 140 V CA 1.473 63.694 62.300 -0.132 0.000 1.064 140 V CB -0.299 31.572 31.823 0.080 0.000 0.675 140 V HN 0.318 nan 8.190 nan 0.000 0.461 141 V N -0.444 119.224 119.914 -0.411 0.000 2.427 141 V HA -0.156 3.963 4.120 -0.001 0.000 0.248 141 V C 2.577 178.575 176.094 -0.160 0.000 1.051 141 V CA 1.563 63.646 62.300 -0.362 0.000 1.048 141 V CB -0.520 31.044 31.823 -0.433 0.000 0.666 141 V HN 0.536 nan 8.190 nan 0.000 0.456 142 E N 0.345 120.473 120.200 -0.120 0.000 2.031 142 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 142 E C 2.283 178.853 176.600 -0.050 0.000 0.994 142 E CA 1.337 57.708 56.400 -0.049 0.000 0.800 142 E CB -0.414 29.277 29.700 -0.014 0.000 0.752 142 E HN 0.495 nan 8.360 nan 0.000 0.447 143 L N 1.065 122.243 121.223 -0.075 0.000 2.043 143 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 143 L C 2.721 179.574 176.870 -0.029 0.000 1.075 143 L CA 1.246 56.054 54.840 -0.053 0.000 0.752 143 L CB -0.607 41.412 42.059 -0.067 0.000 0.891 143 L HN 0.065 nan 8.230 nan 0.000 0.432 144 K N 0.571 120.950 120.400 -0.035 0.000 2.026 144 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 144 K C 1.808 178.405 176.600 -0.005 0.000 1.048 144 K CA 1.536 57.816 56.287 -0.011 0.000 0.929 144 K CB -0.342 32.151 32.500 -0.012 0.000 0.713 144 K HN 0.339 nan 8.250 nan 0.000 0.439 145 N N 1.071 119.762 118.700 -0.015 0.000 2.166 145 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 145 N C 1.364 176.877 175.510 0.005 0.000 1.019 145 N CA 0.913 53.962 53.050 -0.002 0.000 0.856 145 N CB -0.113 38.371 38.487 -0.005 0.000 0.993 145 N HN 0.280 nan 8.380 nan 0.000 0.426 146 Q N 1.099 120.901 119.800 0.003 0.000 2.329 146 Q HA 0.103 4.442 4.340 -0.001 0.000 0.208 146 Q C -0.283 175.725 176.000 0.012 0.000 0.934 146 Q CA -0.173 55.635 55.803 0.009 0.000 0.951 146 Q CB -0.442 28.302 28.738 0.010 0.000 1.017 146 Q HN 0.257 nan 8.270 nan 0.000 0.490 147 N N 1.144 119.851 118.700 0.012 0.000 2.716 147 N HA -0.203 4.536 4.740 -0.001 0.000 0.250 147 N C 0.109 175.631 175.510 0.020 0.000 1.033 147 N CA 0.795 53.855 53.050 0.017 0.000 0.727 147 N CB -0.404 38.094 38.487 0.020 0.000 0.950 147 N HN 0.427 nan 8.380 nan 0.000 0.541 148 K N -0.197 120.212 120.400 0.014 0.000 2.361 148 K HA 0.193 4.513 4.320 -0.001 0.000 0.194 148 K C 1.087 177.701 176.600 0.022 0.000 1.032 148 K CA 0.585 56.882 56.287 0.018 0.000 1.048 148 K CB 0.499 33.000 32.500 0.002 0.000 0.842 148 K HN 0.465 nan 8.250 nan 0.000 0.526 149 I N -3.234 117.349 120.570 0.022 0.000 2.894 149 I HA 0.323 4.492 4.170 -0.001 0.000 0.302 149 I C -0.399 175.743 176.117 0.041 0.000 1.188 149 I CA -0.939 60.382 61.300 0.034 0.000 1.014 149 I CB 2.145 40.162 38.000 0.028 0.000 1.242 149 I HN -0.298 nan 8.210 nan 0.000 0.430 150 D N 2.012 122.443 120.400 0.051 0.000 2.117 150 D HA -0.027 4.612 4.640 -0.001 0.000 0.197 150 D C -0.019 176.314 176.300 0.056 0.000 0.987 150 D CA 1.717 55.747 54.000 0.050 0.000 0.829 150 D CB 0.042 40.873 40.800 0.052 0.000 0.961 150 D HN 0.540 nan 8.370 nan 0.000 0.460 151 N N -0.805 117.937 118.700 0.070 0.000 2.242 151 N HA 0.425 5.164 4.740 -0.001 0.000 0.292 151 N C -1.114 174.459 175.510 0.104 0.000 1.125 151 N CA -0.496 52.604 53.050 0.084 0.000 0.783 151 N CB 2.200 40.743 38.487 0.094 0.000 1.558 151 N HN -0.154 nan 8.380 nan 0.000 0.472 152 A N 1.669 124.558 122.820 0.116 0.000 2.990 152 A HA 0.435 4.755 4.320 -0.001 0.000 0.282 152 A C -0.217 177.548 177.584 0.302 0.000 1.688 152 A CA 0.044 52.166 52.037 0.142 0.000 1.391 152 A CB -1.261 17.785 19.000 0.077 0.000 1.112 152 A HN 0.520 nan 8.150 nan 0.000 0.588 153 L N -1.359 120.029 121.223 0.276 0.000 2.568 153 L HA 1.019 5.358 4.340 -0.001 0.000 0.257 153 L C -0.878 176.155 176.870 0.272 0.000 1.024 153 L CA -1.156 53.826 54.840 0.236 0.000 0.854 153 L CB 1.134 43.268 42.059 0.125 0.000 1.460 153 L HN 0.432 nan 8.230 nan 0.000 0.409 154 F N -1.863 118.158 119.950 0.119 0.000 2.645 154 F HA 0.971 5.497 4.527 -0.001 0.000 0.310 154 F C -0.613 175.232 175.800 0.074 0.000 1.102 154 F CA -0.118 57.916 58.000 0.056 0.000 0.952 154 F CB 1.706 40.703 39.000 -0.005 0.000 1.326 154 F HN 0.842 nan 8.300 nan 0.000 0.456 155 T N -1.128 113.566 114.554 0.233 0.000 2.906 155 T HA 0.730 5.079 4.350 -0.001 0.000 0.295 155 T C -1.659 173.035 174.700 -0.010 0.000 1.061 155 T CA -0.619 61.513 62.100 0.053 0.000 1.000 155 T CB 1.839 70.736 68.868 0.049 0.000 1.103 155 T HN 0.563 nan 8.240 nan 0.000 0.486 156 F N 2.217 122.047 119.950 -0.199 0.000 2.427 156 F HA 0.544 5.070 4.527 -0.001 0.000 0.348 156 F C -0.924 174.781 175.800 -0.159 0.000 1.125 156 F CA -0.953 56.961 58.000 -0.144 0.000 0.989 156 F CB 1.741 40.711 39.000 -0.049 0.000 1.165 156 F HN 0.723 nan 8.300 nan 0.000 0.442 157 Y N 5.897 126.109 120.300 -0.147 0.000 2.464 157 Y HA 0.550 5.099 4.550 -0.001 0.000 0.326 157 Y C -1.097 174.727 175.900 -0.126 0.000 0.969 157 Y CA -1.195 56.864 58.100 -0.069 0.000 1.270 157 Y CB 0.535 38.718 38.460 -0.461 0.000 1.103 157 Y HN 0.396 nan 8.280 nan 0.000 0.491 158 L N 8.201 129.193 121.223 -0.385 0.000 2.417 158 L HA 0.350 4.690 4.340 -0.001 0.000 0.268 158 L C -2.001 174.514 176.870 -0.593 0.000 1.158 158 L CA -1.831 52.714 54.840 -0.492 0.000 0.819 158 L CB 0.553 42.445 42.059 -0.278 0.000 1.112 158 L HN 0.488 nan 8.230 nan 0.000 0.458 159 P HA 0.186 nan 4.420 nan 0.000 0.274 159 P C -1.107 175.918 177.300 -0.459 0.000 1.256 159 P CA -0.326 62.433 63.100 -0.569 0.000 0.795 159 P CB 0.840 32.310 31.700 -0.384 0.000 1.038 160 V N 0.344 119.932 119.914 -0.542 0.000 2.509 160 V HA 0.151 4.271 4.120 -0.001 0.000 0.289 160 V C -0.139 175.920 176.094 -0.059 0.000 1.026 160 V CA -0.604 61.578 62.300 -0.198 0.000 0.872 160 V CB 0.577 32.370 31.823 -0.049 0.000 1.017 160 V HN 0.651 nan 8.190 nan 0.000 0.436 161 H N 4.887 123.906 119.070 -0.085 0.000 3.173 161 H HA -0.076 4.479 4.556 -0.001 0.000 0.311 161 H C 0.558 175.877 175.328 -0.014 0.000 0.972 161 H CA 0.954 56.977 56.048 -0.043 0.000 1.384 161 H CB 0.433 30.188 29.762 -0.012 0.000 1.349 161 H HN 0.848 nan 8.280 nan 0.000 0.582 162 D N 2.698 123.255 120.400 0.261 0.000 2.911 162 D HA -0.178 4.462 4.640 -0.001 0.000 0.227 162 D C 0.417 176.754 176.300 0.061 0.000 1.164 162 D CA 1.075 55.117 54.000 0.071 0.000 0.782 162 D CB -1.166 39.550 40.800 -0.140 0.000 1.094 162 D HN 0.326 nan 8.370 nan 0.000 0.425 163 V N -1.151 118.827 119.914 0.106 0.000 3.279 163 V HA 0.180 4.299 4.120 -0.001 0.000 0.213 163 V C 0.452 176.710 176.094 0.274 0.000 1.335 163 V CA 0.921 63.327 62.300 0.176 0.000 1.317 163 V CB 0.826 32.792 31.823 0.239 0.000 1.209 163 V HN 0.480 nan 8.190 nan 0.000 0.525 164 H N -0.744 118.378 119.070 0.088 0.000 3.003 164 H HA 0.776 5.331 4.556 -0.001 0.000 0.327 164 H C -0.756 174.615 175.328 0.071 0.000 1.353 164 H CA -0.216 55.903 56.048 0.118 0.000 1.142 164 H CB 1.378 31.257 29.762 0.195 0.000 1.864 164 H HN 0.297 nan 8.280 nan 0.000 0.529 165 A N 0.572 123.419 122.820 0.045 0.000 2.252 165 A HA 0.736 5.055 4.320 -0.001 0.000 0.305 165 A C 0.592 178.064 177.584 -0.186 0.000 1.097 165 A CA -0.056 51.875 52.037 -0.178 0.000 0.849 165 A CB 0.577 19.449 19.000 -0.213 0.000 1.142 165 A HN 0.968 nan 8.150 nan 0.000 0.499 166 G N -1.634 106.908 108.800 -0.431 0.000 2.509 166 G HA2 0.611 4.570 3.960 -0.001 0.000 0.328 166 G HA3 0.611 4.570 3.960 -0.001 0.000 0.328 166 G C -1.539 173.025 174.900 -0.560 0.000 1.194 166 G CA -0.372 44.519 45.100 -0.349 0.000 0.967 166 G HN 0.524 nan 8.290 nan 0.000 0.488 167 Y N -1.074 119.136 120.300 -0.150 0.000 2.470 167 Y HA 0.427 4.976 4.550 -0.001 0.000 0.341 167 Y C -0.496 175.163 175.900 -0.402 0.000 1.021 167 Y CA -0.938 57.030 58.100 -0.220 0.000 1.025 167 Y CB 2.453 40.886 38.460 -0.047 0.000 1.266 167 Y HN 0.500 nan 8.280 nan 0.000 0.448 168 L N 3.168 124.170 121.223 -0.369 0.000 2.255 168 L HA 0.643 4.983 4.340 -0.001 0.000 0.289 168 L C -0.533 176.170 176.870 -0.277 0.000 1.046 168 L CA 0.142 54.603 54.840 -0.632 0.000 0.816 168 L CB 0.607 42.076 42.059 -0.984 0.000 1.197 168 L HN 0.650 nan 8.230 nan 0.000 0.427 169 T N 6.767 121.257 114.554 -0.107 0.000 2.771 169 T HA 0.579 4.929 4.350 -0.001 0.000 0.281 169 T C 0.002 174.753 174.700 0.084 0.000 0.982 169 T CA -0.116 62.024 62.100 0.066 0.000 0.978 169 T CB 0.695 69.722 68.868 0.265 0.000 0.930 169 T HN 0.438 nan 8.240 nan 0.000 0.447 170 I N 2.446 123.047 120.570 0.051 0.000 2.378 170 I HA 0.556 4.725 4.170 -0.001 0.000 0.291 170 I C 1.205 177.375 176.117 0.089 0.000 0.992 170 I CA -0.181 61.169 61.300 0.082 0.000 1.154 170 I CB 1.488 39.482 38.000 -0.010 0.000 1.315 170 I HN 0.919 nan 8.210 nan 0.000 0.448 171 G N 4.366 113.241 108.800 0.125 0.000 2.376 171 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.208 171 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.208 171 G C 0.226 175.193 174.900 0.111 0.000 1.032 171 G CA -0.208 44.953 45.100 0.102 0.000 0.641 171 G HN 1.088 nan 8.290 nan 0.000 0.503 172 G N -0.781 108.096 108.800 0.129 0.000 2.660 172 G HA2 0.613 4.572 3.960 -0.001 0.000 0.290 172 G HA3 0.613 4.572 3.960 -0.001 0.000 0.290 172 G C -1.230 173.777 174.900 0.178 0.000 1.432 172 G CA -0.614 44.564 45.100 0.130 0.000 0.807 172 G HN 0.701 nan 8.290 nan 0.000 0.485 173 I N 1.631 122.312 120.570 0.185 0.000 2.297 173 I HA 0.223 4.393 4.170 -0.001 0.000 0.291 173 I C -0.268 175.956 176.117 0.179 0.000 1.033 173 I CA -0.532 60.928 61.300 0.266 0.000 1.253 173 I CB 1.366 39.536 38.000 0.283 0.000 1.396 173 I HN 0.225 nan 8.210 nan 0.000 0.476 174 E N 6.753 127.046 120.200 0.156 0.000 2.105 174 E HA 0.100 4.449 4.350 -0.001 0.000 0.285 174 E C 0.405 176.794 176.600 -0.353 0.000 1.055 174 E CA -0.107 56.184 56.400 -0.182 0.000 0.843 174 E CB 1.034 30.445 29.700 -0.482 0.000 1.067 174 E HN 0.559 nan 8.360 nan 0.000 0.398 175 E N 1.976 121.961 120.200 -0.359 0.000 2.401 175 E HA -0.194 4.155 4.350 -0.001 0.000 0.199 175 E C 1.407 177.522 176.600 -0.809 0.000 1.023 175 E CA 0.753 56.780 56.400 -0.622 0.000 0.859 175 E CB 0.034 29.489 29.700 -0.409 0.000 0.780 175 E HN 0.396 nan 8.360 nan 0.000 0.523 176 K N -0.062 119.880 120.400 -0.763 0.000 2.486 176 K HA -0.027 4.293 4.320 -0.001 0.000 0.194 176 K C 1.225 177.407 176.600 -0.697 0.000 1.033 176 K CA 0.667 56.537 56.287 -0.695 0.000 1.004 176 K CB 0.012 32.122 32.500 -0.650 0.000 0.798 176 K HN 0.116 nan 8.250 nan 0.000 0.495 177 F N 0.700 120.221 119.950 -0.714 0.000 2.569 177 F HA 0.080 4.607 4.527 -0.001 0.000 0.295 177 F C 0.632 176.134 175.800 -0.495 0.000 1.115 177 F CA -0.630 56.862 58.000 -0.847 0.000 1.450 177 F CB 0.220 38.635 39.000 -0.974 0.000 1.107 177 F HN 0.035 nan 8.300 nan 0.000 0.563 178 Y N -1.485 118.608 120.300 -0.345 0.000 2.644 178 Y HA 0.620 5.169 4.550 -0.001 0.000 0.338 178 Y C -0.763 175.077 175.900 -0.101 0.000 1.119 178 Y CA -2.084 55.919 58.100 -0.162 0.000 1.060 178 Y CB 0.407 38.755 38.460 -0.186 0.000 1.294 178 Y HN -0.208 nan 8.280 nan 0.000 0.472 179 E N 0.782 121.076 120.200 0.157 0.000 2.280 179 E HA 0.497 4.846 4.350 -0.001 0.000 0.261 179 E C 0.447 177.186 176.600 0.232 0.000 1.088 179 E CA -0.297 56.154 56.400 0.084 0.000 0.915 179 E CB 1.078 30.820 29.700 0.069 0.000 1.141 179 E HN 1.119 nan 8.360 nan 0.000 0.433 180 G N 1.617 110.498 108.800 0.135 0.000 2.582 180 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.300 180 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.300 180 G C -0.243 174.824 174.900 0.280 0.000 1.300 180 G CA -0.124 45.075 45.100 0.164 0.000 0.959 180 G HN 0.571 nan 8.290 nan 0.000 0.548 181 N N -0.581 118.253 118.700 0.223 0.000 2.328 181 N HA 0.519 5.259 4.740 -0.001 0.000 0.299 181 N C -0.126 175.436 175.510 0.087 0.000 1.179 181 N CA -0.650 52.528 53.050 0.214 0.000 0.793 181 N CB 1.594 40.176 38.487 0.160 0.000 1.366 181 N HN 0.490 nan 8.380 nan 0.000 0.493 182 I N 1.330 121.879 120.570 -0.035 0.000 2.471 182 I HA 0.058 4.228 4.170 -0.001 0.000 0.286 182 I C 0.745 176.801 176.117 -0.101 0.000 1.079 182 I CA -0.042 61.147 61.300 -0.185 0.000 1.398 182 I CB 0.509 38.284 38.000 -0.376 0.000 1.403 182 I HN 0.418 nan 8.210 nan 0.000 0.530 183 T N 2.966 117.490 114.554 -0.051 0.000 2.824 183 T HA 0.541 4.891 4.350 -0.001 0.000 0.280 183 T C -0.646 174.037 174.700 -0.029 0.000 0.995 183 T CA -0.681 61.468 62.100 0.083 0.000 1.009 183 T CB 1.042 70.031 68.868 0.202 0.000 0.955 183 T HN 0.207 nan 8.240 nan 0.000 0.452 184 Y N 0.432 120.814 120.300 0.136 0.000 2.453 184 Y HA 0.587 5.137 4.550 -0.001 0.000 0.326 184 Y C 0.653 176.645 175.900 0.152 0.000 1.186 184 Y CA -1.026 57.134 58.100 0.100 0.000 1.200 184 Y CB 1.463 39.944 38.460 0.035 0.000 1.247 184 Y HN 0.572 nan 8.280 nan 0.000 0.482 185 E N 1.440 121.822 120.200 0.303 0.000 2.241 185 E HA 0.227 4.576 4.350 -0.001 0.000 0.263 185 E C -1.229 175.479 176.600 0.180 0.000 0.882 185 E CA -1.199 55.342 56.400 0.235 0.000 0.769 185 E CB 2.378 32.232 29.700 0.257 0.000 1.185 185 E HN 0.353 nan 8.360 nan 0.000 0.415 186 K N 2.277 122.754 120.400 0.128 0.000 2.382 186 K HA 0.199 4.518 4.320 -0.001 0.000 0.275 186 K C -0.175 176.457 176.600 0.054 0.000 1.009 186 K CA -0.153 56.183 56.287 0.082 0.000 0.970 186 K CB 0.362 32.887 32.500 0.041 0.000 0.934 186 K HN 0.434 nan 8.250 nan 0.000 0.479 187 L N 3.933 125.169 121.223 0.022 0.000 2.417 187 L HA 0.113 4.452 4.340 -0.001 0.000 0.268 187 L C 1.186 178.004 176.870 -0.087 0.000 1.158 187 L CA -0.277 54.546 54.840 -0.029 0.000 0.819 187 L CB 0.539 42.511 42.059 -0.145 0.000 1.112 187 L HN 0.837 nan 8.230 nan 0.000 0.458 188 N N -0.217 118.452 118.700 -0.051 0.000 2.424 188 N HA -0.020 4.719 4.740 -0.001 0.000 0.178 188 N C -0.349 174.929 175.510 -0.386 0.000 1.060 188 N CA 0.407 53.379 53.050 -0.130 0.000 0.901 188 N CB 0.186 38.681 38.487 0.014 0.000 0.979 188 N HN 0.629 nan 8.380 nan 0.000 0.451 189 H N -1.669 117.290 119.070 -0.184 0.000 3.085 189 H HA 0.314 4.869 4.556 -0.001 0.000 0.356 189 H C -1.640 173.400 175.328 -0.480 0.000 1.178 189 H CA -0.912 54.986 56.048 -0.251 0.000 1.214 189 H CB 1.061 30.729 29.762 -0.157 0.000 1.881 189 H HN -0.049 nan 8.280 nan 0.000 0.538 190 D N 2.483 122.553 120.400 -0.549 0.000 2.741 190 D HA 0.131 4.771 4.640 -0.001 0.000 0.233 190 D C 0.143 175.983 176.300 -0.767 0.000 1.160 190 D CA 0.131 53.363 54.000 -1.279 0.000 1.003 190 D CB 0.687 40.661 40.800 -1.377 0.000 1.064 190 D HN 0.250 nan 8.370 nan 0.000 0.503 191 L N 0.297 121.218 121.223 -0.503 0.000 3.534 191 L HA 0.346 4.686 4.340 -0.001 0.000 0.174 191 L C -0.469 176.306 176.870 -0.157 0.000 1.215 191 L CA 0.507 55.220 54.840 -0.210 0.000 0.857 191 L CB -0.159 41.828 42.059 -0.120 0.000 1.502 191 L HN -0.007 nan 8.230 nan 0.000 0.614 192 Y N -1.853 118.403 120.300 -0.074 0.000 2.496 192 Y HA 0.294 4.843 4.550 -0.001 0.000 0.325 192 Y C -0.862 175.020 175.900 -0.029 0.000 1.271 192 Y CA -0.388 57.738 58.100 0.045 0.000 1.368 192 Y CB 0.244 38.750 38.460 0.077 0.000 1.415 192 Y HN 0.065 nan 8.280 nan 0.000 0.527 193 W N 2.671 124.224 121.300 0.422 0.000 2.247 193 W HA 0.339 4.998 4.660 -0.001 0.000 0.394 193 W C -0.613 176.017 176.519 0.185 0.000 0.939 193 W CA -0.394 57.150 57.345 0.332 0.000 1.548 193 W CB -0.105 29.623 29.460 0.446 0.000 1.610 193 W HN 0.239 nan 8.180 nan 0.000 0.336 194 Q N 3.624 123.558 119.800 0.222 0.000 2.340 194 Q HA 0.765 5.104 4.340 -0.001 0.000 0.268 194 Q C -0.432 175.620 176.000 0.087 0.000 1.031 194 Q CA -0.938 54.938 55.803 0.122 0.000 0.804 194 Q CB 2.231 31.017 28.738 0.081 0.000 1.286 194 Q HN 0.551 nan 8.270 nan 0.000 0.448 195 I N -1.770 118.833 120.570 0.055 0.000 3.145 195 I HA 0.585 4.754 4.170 -0.001 0.000 0.313 195 I C -1.246 174.877 176.117 0.011 0.000 1.122 195 I CA -1.299 60.026 61.300 0.042 0.000 0.987 195 I CB 2.447 40.484 38.000 0.061 0.000 1.236 195 I HN 0.407 nan 8.210 nan 0.000 0.453 196 D N 3.749 124.157 120.400 0.013 0.000 2.249 196 D HA 0.706 5.346 4.640 -0.001 0.000 0.246 196 D C -0.654 175.641 176.300 -0.008 0.000 1.114 196 D CA 0.196 54.195 54.000 -0.002 0.000 0.854 196 D CB 1.984 42.786 40.800 0.003 0.000 1.132 196 D HN 0.419 nan 8.370 nan 0.000 0.461 197 L N 1.537 122.738 121.223 -0.036 0.000 2.472 197 L HA 0.253 4.593 4.340 -0.001 0.000 0.260 197 L C -0.777 176.046 176.870 -0.078 0.000 0.963 197 L CA -1.059 53.767 54.840 -0.022 0.000 0.829 197 L CB 2.641 44.699 42.059 -0.002 0.000 1.348 197 L HN 0.063 nan 8.230 nan 0.000 0.408 198 D N 2.137 122.499 120.400 -0.063 0.000 2.317 198 D HA 0.270 4.910 4.640 -0.001 0.000 0.252 198 D C -0.368 175.749 176.300 -0.306 0.000 1.174 198 D CA -0.033 53.856 54.000 -0.185 0.000 0.866 198 D CB 2.168 42.909 40.800 -0.099 0.000 1.127 198 D HN -0.013 nan 8.370 nan 0.000 0.467 199 V N 4.497 124.117 119.914 -0.489 0.000 2.432 199 V HA 0.124 4.244 4.120 -0.001 0.000 0.275 199 V C 0.151 175.918 176.094 -0.544 0.000 1.043 199 V CA -0.397 61.570 62.300 -0.556 0.000 0.925 199 V CB 0.879 32.115 31.823 -0.978 0.000 0.985 199 V HN 0.475 nan 8.190 nan 0.000 0.466 200 H N 5.384 124.345 119.070 -0.182 0.000 2.762 200 H HA 0.350 4.906 4.556 -0.001 0.000 0.310 200 H C -1.203 174.190 175.328 0.109 0.000 1.004 200 H CA -0.487 55.552 56.048 -0.016 0.000 1.267 200 H CB 1.227 30.939 29.762 -0.083 0.000 1.437 200 H HN 0.484 nan 8.280 nan 0.000 0.498 201 F N 2.180 122.123 119.950 -0.011 0.000 2.387 201 F HA 0.328 4.855 4.527 -0.001 0.000 0.332 201 F C 1.354 177.261 175.800 0.179 0.000 1.174 201 F CA 0.014 57.959 58.000 -0.092 0.000 1.257 201 F CB 0.454 39.192 39.000 -0.438 0.000 1.569 201 F HN 0.940 nan 8.300 nan 0.000 0.554 202 G N 2.146 111.131 108.800 0.308 0.000 2.523 202 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.271 202 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.271 202 G C 1.258 176.280 174.900 0.204 0.000 1.146 202 G CA 0.112 45.373 45.100 0.269 0.000 0.961 202 G HN 0.397 nan 8.290 nan 0.000 0.549 203 K N 0.974 121.475 120.400 0.167 0.000 2.365 203 K HA 0.109 4.428 4.320 -0.001 0.000 0.197 203 K C 1.295 177.957 176.600 0.104 0.000 1.042 203 K CA 0.357 56.714 56.287 0.117 0.000 0.987 203 K CB 0.079 32.623 32.500 0.074 0.000 0.779 203 K HN 0.493 nan 8.250 nan 0.000 0.484 204 Q N 1.165 121.020 119.800 0.091 0.000 2.297 204 Q HA 0.067 4.407 4.340 -0.001 0.000 0.267 204 Q C -0.795 175.247 176.000 0.070 0.000 1.006 204 Q CA 0.464 56.236 55.803 -0.051 0.000 0.896 204 Q CB 1.185 29.693 28.738 -0.384 0.000 1.186 204 Q HN -0.034 nan 8.270 nan 0.000 0.392 205 T N 2.725 117.323 114.554 0.075 0.000 2.893 205 T HA 0.590 4.939 4.350 -0.001 0.000 0.291 205 T C -1.052 173.697 174.700 0.082 0.000 1.028 205 T CA -0.688 61.426 62.100 0.023 0.000 0.995 205 T CB 1.185 70.038 68.868 -0.024 0.000 1.051 205 T HN 0.465 nan 8.240 nan 0.000 0.470 206 M N 2.756 122.311 119.600 -0.075 0.000 2.073 206 M HA 0.360 4.839 4.480 -0.001 0.000 0.261 206 M C -0.832 175.361 176.300 -0.178 0.000 0.928 206 M CA -0.255 55.007 55.300 -0.064 0.000 1.006 206 M CB 0.967 33.511 32.600 -0.094 0.000 1.893 206 M HN 0.486 nan 8.290 nan 0.000 0.440 207 E N 2.677 122.810 120.200 -0.111 0.000 2.390 207 E HA 0.116 4.465 4.350 -0.001 0.000 0.261 207 E C -0.271 176.285 176.600 -0.074 0.000 1.076 207 E CA -0.272 56.068 56.400 -0.101 0.000 0.905 207 E CB 0.611 30.282 29.700 -0.048 0.000 0.984 207 E HN 0.609 nan 8.360 nan 0.000 0.427 208 K N 0.199 120.560 120.400 -0.065 0.000 3.156 208 K HA -0.262 4.057 4.320 -0.001 0.000 0.266 208 K C -0.825 175.750 176.600 -0.042 0.000 0.966 208 K CA 0.180 56.443 56.287 -0.041 0.000 0.719 208 K CB -1.148 31.340 32.500 -0.020 0.000 1.333 208 K HN 0.558 nan 8.250 nan 0.000 0.468 209 A N 1.168 123.941 122.820 -0.079 0.000 2.313 209 A HA 0.281 4.600 4.320 -0.001 0.000 0.261 209 A C 0.100 177.673 177.584 -0.018 0.000 1.090 209 A CA -0.095 51.913 52.037 -0.048 0.000 0.807 209 A CB 0.516 19.409 19.000 -0.179 0.000 1.055 209 A HN 0.553 nan 8.150 nan 0.000 0.492 210 N N 0.422 119.142 118.700 0.033 0.000 2.439 210 N HA 0.428 5.167 4.740 -0.001 0.000 0.249 210 N C -1.290 174.228 175.510 0.013 0.000 1.003 210 N CA -0.123 52.933 53.050 0.011 0.000 0.942 210 N CB 0.845 39.324 38.487 -0.013 0.000 1.115 210 N HN 0.278 nan 8.380 nan 0.000 0.505 211 V N 4.978 124.874 119.914 -0.030 0.000 2.384 211 V HA 0.432 4.552 4.120 -0.001 0.000 0.287 211 V C 0.345 176.393 176.094 -0.077 0.000 1.020 211 V CA -0.772 61.484 62.300 -0.073 0.000 0.850 211 V CB 1.083 32.796 31.823 -0.183 0.000 0.987 211 V HN 0.568 nan 8.190 nan 0.000 0.436 212 I N 4.675 125.189 120.570 -0.093 0.000 2.331 212 I HA 0.342 4.512 4.170 -0.001 0.000 0.292 212 I C -0.289 175.812 176.117 -0.025 0.000 0.998 212 I CA -0.668 60.603 61.300 -0.049 0.000 1.267 212 I CB 1.840 39.739 38.000 -0.169 0.000 1.386 212 I HN 0.294 nan 8.210 nan 0.000 0.476 213 V N 5.323 125.295 119.914 0.097 0.000 2.334 213 V HA 0.219 4.338 4.120 -0.001 0.000 0.267 213 V C -0.373 175.838 176.094 0.196 0.000 1.040 213 V CA -0.162 62.197 62.300 0.098 0.000 0.866 213 V CB 1.025 32.939 31.823 0.152 0.000 1.019 213 V HN 0.622 nan 8.190 nan 0.000 0.468 214 D N 3.075 123.531 120.400 0.093 0.000 2.505 214 D HA 0.249 4.889 4.640 -0.001 0.000 0.250 214 D C 1.097 177.395 176.300 -0.003 0.000 1.164 214 D CA -0.149 53.895 54.000 0.074 0.000 0.870 214 D CB 2.141 42.993 40.800 0.086 0.000 1.160 214 D HN 0.453 nan 8.370 nan 0.000 0.549 215 S N 1.523 117.141 115.700 -0.137 0.000 2.447 215 S HA -0.013 4.456 4.470 -0.001 0.000 0.233 215 S C 1.819 176.380 174.600 -0.065 0.000 1.006 215 S CA 0.675 58.764 58.200 -0.185 0.000 0.957 215 S CB 0.018 62.769 63.200 -0.748 0.000 0.773 215 S HN 0.430 nan 8.310 nan 0.000 0.507 216 G N 0.500 109.260 108.800 -0.066 0.000 2.920 216 G HA2 0.252 4.211 3.960 -0.001 0.000 0.208 216 G HA3 0.252 4.211 3.960 -0.001 0.000 0.208 216 G C 0.130 174.981 174.900 -0.080 0.000 1.159 216 G CA 0.067 45.108 45.100 -0.099 0.000 0.784 216 G HN 0.480 nan 8.290 nan 0.000 0.535 217 T N 0.360 114.899 114.554 -0.025 0.000 2.779 217 T HA 0.367 4.717 4.350 -0.001 0.000 0.280 217 T C 1.298 176.011 174.700 0.022 0.000 0.987 217 T CA -0.060 62.042 62.100 0.004 0.000 0.966 217 T CB 1.620 70.506 68.868 0.031 0.000 0.933 217 T HN 0.129 nan 8.240 nan 0.000 0.442 218 T N -0.386 114.184 114.554 0.026 0.000 3.169 218 T HA 0.204 4.554 4.350 -0.001 0.000 0.250 218 T C 0.874 175.647 174.700 0.121 0.000 1.111 218 T CA -0.134 62.004 62.100 0.065 0.000 1.010 218 T CB -0.355 68.543 68.868 0.051 0.000 0.984 218 T HN 0.709 nan 8.240 nan 0.000 0.537 219 T N -0.857 113.769 114.554 0.120 0.000 2.696 219 T HA 0.691 5.040 4.350 -0.001 0.000 0.291 219 T C -1.136 173.648 174.700 0.140 0.000 1.095 219 T CA -1.126 61.066 62.100 0.154 0.000 1.026 219 T CB 1.289 70.250 68.868 0.154 0.000 1.390 219 T HN -0.004 nan 8.240 nan 0.000 0.513 220 I N 2.695 123.360 120.570 0.158 0.000 2.339 220 I HA 0.446 4.615 4.170 -0.001 0.000 0.290 220 I C 0.789 176.987 176.117 0.135 0.000 0.994 220 I CA -0.342 61.051 61.300 0.156 0.000 1.191 220 I CB 0.925 39.040 38.000 0.192 0.000 1.343 220 I HN 1.049 nan 8.210 nan 0.000 0.458 221 T N 2.884 117.489 114.554 0.084 0.000 2.925 221 T HA 0.935 5.284 4.350 -0.001 0.000 0.285 221 T C -0.370 174.276 174.700 -0.090 0.000 1.021 221 T CA -0.702 61.396 62.100 -0.003 0.000 1.042 221 T CB 2.544 71.377 68.868 -0.057 0.000 1.037 221 T HN 0.773 nan 8.240 nan 0.000 0.481 222 A N 2.202 124.860 122.820 -0.270 0.000 2.587 222 A HA 0.839 5.158 4.320 -0.001 0.000 0.293 222 A C -3.184 174.044 177.584 -0.594 0.000 1.087 222 A CA -2.025 49.600 52.037 -0.687 0.000 0.692 222 A CB 0.934 19.601 19.000 -0.556 0.000 1.291 222 A HN 0.652 nan 8.150 nan 0.000 0.407 223 P HA 0.149 nan 4.420 nan 0.000 0.267 223 P C 0.824 177.982 177.300 -0.236 0.000 1.200 223 P CA 0.265 63.105 63.100 -0.434 0.000 0.772 223 P CB 0.764 32.197 31.700 -0.445 0.000 0.855 224 S N 1.666 117.277 115.700 -0.149 0.000 2.368 224 S HA -0.268 4.201 4.470 -0.001 0.000 0.226 224 S C 1.706 176.276 174.600 -0.050 0.000 1.044 224 S CA 1.744 59.897 58.200 -0.079 0.000 1.062 224 S CB -0.729 62.448 63.200 -0.038 0.000 0.931 224 S HN 0.676 nan 8.310 nan 0.000 0.440 225 E N -0.204 119.974 120.200 -0.036 0.000 2.118 225 E HA -0.212 4.138 4.350 -0.001 0.000 0.195 225 E C 1.855 178.458 176.600 0.005 0.000 0.992 225 E CA 1.199 57.592 56.400 -0.011 0.000 0.804 225 E CB -0.188 29.507 29.700 -0.008 0.000 0.741 225 E HN 0.541 nan 8.360 nan 0.000 0.458 226 F N 0.505 120.350 119.950 -0.174 0.000 2.163 226 F HA -0.083 4.444 4.527 -0.001 0.000 0.297 226 F C 1.952 177.615 175.800 -0.229 0.000 1.094 226 F CA 0.908 58.792 58.000 -0.193 0.000 1.290 226 F CB -0.257 38.592 39.000 -0.251 0.000 1.017 226 F HN 0.102 nan 8.300 nan 0.000 0.483 227 L N 0.920 122.159 121.223 0.026 0.000 2.109 227 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 227 L C 2.036 178.702 176.870 -0.339 0.000 1.086 227 L CA 1.599 56.294 54.840 -0.241 0.000 0.760 227 L CB -1.071 40.762 42.059 -0.376 0.000 0.910 227 L HN 0.070 nan 8.230 nan 0.000 0.437 228 N N -0.093 118.520 118.700 -0.146 0.000 2.166 228 N HA -0.181 4.558 4.740 -0.001 0.000 0.186 228 N C 1.703 177.218 175.510 0.009 0.000 1.019 228 N CA 1.230 54.270 53.050 -0.017 0.000 0.856 228 N CB -0.140 38.372 38.487 0.042 0.000 0.993 228 N HN 0.447 nan 8.380 nan 0.000 0.426 229 K N 0.255 120.627 120.400 -0.046 0.000 2.002 229 K HA -0.122 4.198 4.320 -0.001 0.000 0.209 229 K C 1.926 178.527 176.600 0.001 0.000 1.048 229 K CA 0.852 57.113 56.287 -0.044 0.000 0.930 229 K CB -0.416 32.009 32.500 -0.124 0.000 0.714 229 K HN 0.054 nan 8.250 nan 0.000 0.438 230 F N 1.435 121.249 119.950 -0.226 0.000 2.063 230 F HA -0.241 4.286 4.527 -0.001 0.000 0.298 230 F C 1.844 177.718 175.800 0.123 0.000 1.109 230 F CA 1.599 59.528 58.000 -0.119 0.000 1.212 230 F CB -0.508 38.384 39.000 -0.180 0.000 0.973 230 F HN -0.026 nan 8.300 nan 0.000 0.480 231 F N -0.464 119.518 119.950 0.054 0.000 2.365 231 F HA -0.082 4.445 4.527 -0.001 0.000 0.300 231 F C 2.444 178.222 175.800 -0.036 0.000 1.090 231 F CA 0.042 58.025 58.000 -0.029 0.000 1.408 231 F CB -0.674 38.385 39.000 0.097 0.000 1.060 231 F HN 0.129 nan 8.300 nan 0.000 0.534 232 A N 0.970 123.885 122.820 0.159 0.000 1.851 232 A HA -0.229 4.091 4.320 -0.001 0.000 0.216 232 A C 1.830 179.436 177.584 0.036 0.000 1.195 232 A CA 1.852 53.941 52.037 0.087 0.000 0.622 232 A CB -0.761 18.271 19.000 0.053 0.000 0.831 232 A HN 0.309 nan 8.150 nan 0.000 0.444 233 N N -0.477 118.222 118.700 -0.003 0.000 2.398 233 N HA 0.141 4.881 4.740 -0.001 0.000 0.188 233 N C 0.671 176.153 175.510 -0.046 0.000 1.122 233 N CA 0.325 53.362 53.050 -0.022 0.000 0.866 233 N CB 0.276 38.748 38.487 -0.025 0.000 0.970 233 N HN 0.448 nan 8.380 nan 0.000 0.462 234 L N -0.005 121.177 121.223 -0.068 0.000 2.769 234 L HA 0.206 4.546 4.340 -0.001 0.000 0.240 234 L C -0.239 176.604 176.870 -0.044 0.000 1.163 234 L CA -0.028 54.759 54.840 -0.089 0.000 0.962 234 L CB -0.366 41.569 42.059 -0.206 0.000 1.258 234 L HN 0.066 nan 8.230 nan 0.000 0.513 235 N N 0.260 118.950 118.700 -0.017 0.000 2.714 235 N HA -0.149 4.590 4.740 -0.001 0.000 0.253 235 N C -0.633 174.861 175.510 -0.026 0.000 1.024 235 N CA -0.202 52.841 53.050 -0.011 0.000 0.726 235 N CB -0.646 37.834 38.487 -0.012 0.000 0.908 235 N HN 0.016 nan 8.380 nan 0.000 0.542 236 V N 2.156 122.051 119.914 -0.032 0.000 2.370 236 V HA 0.429 4.549 4.120 -0.001 0.000 0.283 236 V C 0.434 176.504 176.094 -0.039 0.000 1.023 236 V CA -0.599 61.633 62.300 -0.114 0.000 0.857 236 V CB 1.528 33.118 31.823 -0.388 0.000 0.985 236 V HN 0.134 nan 8.190 nan 0.000 0.443 237 I N 4.342 124.891 120.570 -0.036 0.000 2.392 237 I HA 0.464 4.633 4.170 -0.001 0.000 0.295 237 I C 0.102 176.188 176.117 -0.051 0.000 0.985 237 I CA -0.761 60.530 61.300 -0.016 0.000 1.221 237 I CB 1.516 39.498 38.000 -0.030 0.000 1.366 237 I HN 0.604 nan 8.210 nan 0.000 0.467 238 K N 5.100 125.452 120.400 -0.080 0.000 2.183 238 K HA 0.460 4.780 4.320 -0.001 0.000 0.274 238 K C -0.982 175.466 176.600 -0.253 0.000 1.009 238 K CA -0.513 55.589 56.287 -0.309 0.000 0.888 238 K CB 1.366 33.691 32.500 -0.291 0.000 1.078 238 K HN 0.387 nan 8.250 nan 0.000 0.459 239 V N 6.899 126.652 119.914 -0.269 0.000 2.521 239 V HA 0.094 4.213 4.120 -0.001 0.000 0.286 239 V C -2.069 173.822 176.094 -0.340 0.000 1.034 239 V CA -1.535 60.633 62.300 -0.220 0.000 1.045 239 V CB 0.629 32.391 31.823 -0.102 0.000 0.974 239 V HN 0.840 nan 8.190 nan 0.000 0.480 240 P HA -0.023 nan 4.420 nan 0.000 0.263 240 P C 0.278 176.873 177.300 -1.175 0.000 1.175 240 P CA 0.235 62.831 63.100 -0.841 0.000 0.761 240 P CB -0.074 30.978 31.700 -1.081 0.000 0.794 241 F N 0.041 119.985 119.950 -0.010 0.000 3.099 241 F HA -0.238 4.288 4.527 -0.001 0.000 0.276 241 F C -0.623 175.171 175.800 -0.010 0.000 0.914 241 F CA 0.228 58.225 58.000 -0.004 0.000 0.948 241 F CB -2.489 36.516 39.000 0.009 0.000 0.983 241 F HN 0.135 nan 8.300 nan 0.000 0.638 242 L N 1.630 122.822 121.223 -0.052 0.000 2.431 242 L HA 0.410 4.749 4.340 -0.001 0.000 0.266 242 L C -1.707 175.032 176.870 -0.218 0.000 0.978 242 L CA -1.948 52.863 54.840 -0.049 0.000 0.822 242 L CB 2.657 44.766 42.059 0.083 0.000 1.310 242 L HN -0.355 nan 8.230 nan 0.000 0.409 243 P HA 0.039 nan 4.420 nan 0.000 0.286 243 P C -0.805 176.126 177.300 -0.614 0.000 1.577 243 P CA 0.360 63.224 63.100 -0.393 0.000 0.805 243 P CB -0.471 31.005 31.700 -0.373 0.000 1.706 244 F N 0.124 119.988 119.950 -0.144 0.000 2.520 244 F HA 0.447 4.974 4.527 -0.001 0.000 0.322 244 F C 0.115 175.695 175.800 -0.367 0.000 1.103 244 F CA -1.078 56.870 58.000 -0.087 0.000 0.926 244 F CB 1.418 40.386 39.000 -0.053 0.000 1.154 244 F HN -0.144 nan 8.300 nan 0.000 0.453 245 Y N 1.873 122.286 120.300 0.188 0.000 2.391 245 Y HA 0.670 5.219 4.550 -0.001 0.000 0.341 245 Y C -0.265 175.614 175.900 -0.034 0.000 0.965 245 Y CA -1.389 56.703 58.100 -0.013 0.000 1.067 245 Y CB 1.997 40.326 38.460 -0.220 0.000 1.199 245 Y HN 0.481 nan 8.280 nan 0.000 0.450 246 V N -0.472 119.463 119.914 0.036 0.000 3.102 246 V HA 0.993 5.113 4.120 -0.001 0.000 0.312 246 V C -0.692 175.389 176.094 -0.023 0.000 1.135 246 V CA -0.382 61.927 62.300 0.015 0.000 1.022 246 V CB 2.018 33.842 31.823 0.002 0.000 1.056 246 V HN 0.822 nan 8.190 nan 0.000 0.436 247 T N 0.595 115.143 114.554 -0.010 0.000 2.665 247 T HA 0.575 4.924 4.350 -0.001 0.000 0.303 247 T C -0.378 174.319 174.700 -0.006 0.000 1.334 247 T CA 0.269 62.359 62.100 -0.016 0.000 1.011 247 T CB 1.498 70.354 68.868 -0.019 0.000 1.573 247 T HN 1.669 nan 8.240 nan 0.000 0.492 248 T N 0.248 114.798 114.554 -0.007 0.000 2.907 248 T HA 0.275 4.624 4.350 -0.001 0.000 0.298 248 T C 1.618 176.315 174.700 -0.005 0.000 1.017 248 T CA -0.433 61.663 62.100 -0.007 0.000 1.118 248 T CB 0.211 69.074 68.868 -0.008 0.000 0.948 248 T HN 0.686 nan 8.240 nan 0.000 0.531 249 c N 1.994 120.589 118.600 -0.008 0.000 2.432 249 c HA -0.019 4.551 4.570 -0.001 0.000 0.280 249 c C 2.009 176.088 174.090 -0.018 0.000 1.353 249 c CA 0.827 57.148 56.329 -0.013 0.000 1.766 249 c CB -1.548 40.953 42.510 -0.016 0.000 1.924 249 c HN 1.071 nan 8.230 nan 0.000 0.509 250 D N -0.071 120.321 120.400 -0.014 0.000 2.319 250 D HA -0.024 4.615 4.640 -0.001 0.000 0.230 250 D C 0.465 176.758 176.300 -0.011 0.000 1.094 250 D CA -0.028 53.964 54.000 -0.014 0.000 0.856 250 D CB -0.783 40.010 40.800 -0.012 0.000 0.915 250 D HN 0.257 nan 8.370 nan 0.000 0.517 251 N N 1.371 120.066 118.700 -0.009 0.000 2.406 251 N HA -0.010 4.730 4.740 -0.001 0.000 0.265 251 N C 0.110 175.619 175.510 -0.002 0.000 1.203 251 N CA 0.013 53.061 53.050 -0.004 0.000 0.945 251 N CB 0.796 39.283 38.487 0.001 0.000 1.165 251 N HN 0.000 nan 8.380 nan 0.000 0.485 252 K N 2.165 122.564 120.400 -0.001 0.000 2.444 252 K HA 0.065 4.385 4.320 -0.001 0.000 0.193 252 K C 0.703 177.311 176.600 0.014 0.000 1.024 252 K CA 0.400 56.689 56.287 0.003 0.000 1.077 252 K CB 0.479 32.980 32.500 0.002 0.000 0.833 252 K HN 0.437 nan 8.250 nan 0.000 0.517 253 E N -0.024 120.184 120.200 0.014 0.000 2.478 253 E HA 0.100 4.450 4.350 -0.001 0.000 0.194 253 E C -0.206 176.421 176.600 0.045 0.000 1.045 253 E CA 0.238 56.651 56.400 0.022 0.000 0.868 253 E CB 0.109 29.811 29.700 0.004 0.000 0.885 253 E HN 0.108 nan 8.360 nan 0.000 0.505 254 M N 2.766 122.404 119.600 0.064 0.000 2.307 254 M HA 0.128 4.607 4.480 -0.001 0.000 0.346 254 M C -2.074 174.341 176.300 0.192 0.000 1.552 254 M CA -2.030 53.362 55.300 0.155 0.000 1.116 254 M CB -0.540 32.152 32.600 0.152 0.000 1.889 254 M HN -0.103 nan 8.290 nan 0.000 0.460 255 P HA 0.167 nan 4.420 nan 0.000 0.276 255 P C -0.494 176.968 177.300 0.270 0.000 1.261 255 P CA -0.305 62.938 63.100 0.238 0.000 0.800 255 P CB 0.586 32.440 31.700 0.257 0.000 1.066 256 T N 1.605 116.263 114.554 0.174 0.000 2.780 256 T HA 0.312 4.662 4.350 -0.001 0.000 0.294 256 T C 0.392 175.150 174.700 0.097 0.000 0.949 256 T CA -0.279 61.921 62.100 0.166 0.000 1.074 256 T CB -0.196 68.739 68.868 0.113 0.000 0.910 256 T HN 0.161 nan 8.240 nan 0.000 0.501 257 L N 3.841 125.103 121.223 0.066 0.000 2.397 257 L HA 0.384 4.724 4.340 -0.001 0.000 0.271 257 L C 0.748 177.472 176.870 -0.243 0.000 1.148 257 L CA -0.106 54.597 54.840 -0.228 0.000 0.825 257 L CB 0.347 42.184 42.059 -0.369 0.000 1.117 257 L HN 0.565 nan 8.230 nan 0.000 0.456 258 E N 2.709 122.660 120.200 -0.416 0.000 2.234 258 E HA 0.485 4.834 4.350 -0.001 0.000 0.266 258 E C -1.592 174.694 176.600 -0.522 0.000 0.877 258 E CA -0.525 55.701 56.400 -0.289 0.000 0.758 258 E CB 2.102 31.739 29.700 -0.106 0.000 1.170 258 E HN 0.261 nan 8.360 nan 0.000 0.415 259 F N 2.311 122.323 119.950 0.103 0.000 2.500 259 F HA 0.381 4.907 4.527 -0.001 0.000 0.349 259 F C -0.033 175.789 175.800 0.037 0.000 1.127 259 F CA -0.869 57.157 58.000 0.042 0.000 0.998 259 F CB 1.243 40.234 39.000 -0.015 0.000 1.237 259 F HN 0.037 nan 8.300 nan 0.000 0.439 260 K N 2.044 122.537 120.400 0.154 0.000 2.270 260 K HA 0.714 5.034 4.320 -0.001 0.000 0.255 260 K C -0.291 176.341 176.600 0.053 0.000 0.936 260 K CA -0.796 55.527 56.287 0.060 0.000 0.809 260 K CB 2.245 34.782 32.500 0.063 0.000 1.131 260 K HN 0.625 nan 8.250 nan 0.000 0.427 261 S N 0.579 116.293 115.700 0.023 0.000 2.786 261 S HA 0.528 4.997 4.470 -0.001 0.000 0.307 261 S C 1.212 175.822 174.600 0.017 0.000 1.121 261 S CA -0.381 57.843 58.200 0.041 0.000 0.975 261 S CB 1.288 64.538 63.200 0.085 0.000 1.220 261 S HN 0.594 nan 8.310 nan 0.000 0.550 262 A N 1.238 124.072 122.820 0.024 0.000 1.883 262 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 262 A C 1.783 179.370 177.584 0.005 0.000 1.186 262 A CA 2.011 54.058 52.037 0.015 0.000 0.624 262 A CB -1.522 17.490 19.000 0.020 0.000 0.822 262 A HN 0.911 nan 8.150 nan 0.000 0.444 263 N N -1.132 117.573 118.700 0.009 0.000 2.388 263 N HA 0.052 4.791 4.740 -0.001 0.000 0.176 263 N C -0.338 175.147 175.510 -0.042 0.000 1.062 263 N CA 0.036 53.086 53.050 -0.001 0.000 0.895 263 N CB 0.213 38.717 38.487 0.028 0.000 1.018 263 N HN 0.420 nan 8.380 nan 0.000 0.456 264 N N 0.065 118.713 118.700 -0.087 0.000 2.380 264 N HA 0.362 5.101 4.740 -0.001 0.000 0.290 264 N C -1.147 174.110 175.510 -0.421 0.000 1.236 264 N CA -0.114 52.781 53.050 -0.259 0.000 0.780 264 N CB 2.005 40.309 38.487 -0.306 0.000 1.438 264 N HN -0.221 nan 8.380 nan 0.000 0.491 265 T N 0.960 115.142 114.554 -0.620 0.000 2.886 265 T HA 0.521 4.871 4.350 -0.001 0.000 0.292 265 T C -1.395 172.855 174.700 -0.751 0.000 1.012 265 T CA -0.403 61.392 62.100 -0.509 0.000 0.982 265 T CB 0.685 69.425 68.868 -0.214 0.000 1.018 265 T HN 0.270 nan 8.240 nan 0.000 0.451 266 Y N 1.466 121.770 120.300 0.007 0.000 2.361 266 Y HA 0.586 5.135 4.550 -0.001 0.000 0.337 266 Y C 0.747 176.789 175.900 0.237 0.000 0.965 266 Y CA -1.055 57.029 58.100 -0.026 0.000 1.091 266 Y CB 1.841 40.107 38.460 -0.324 0.000 1.182 266 Y HN 0.720 nan 8.280 nan 0.000 0.450 267 T N 0.267 115.079 114.554 0.429 0.000 2.942 267 T HA 0.789 5.138 4.350 -0.001 0.000 0.289 267 T C -1.489 173.440 174.700 0.382 0.000 1.044 267 T CA -0.889 61.416 62.100 0.342 0.000 1.023 267 T CB 2.026 71.011 68.868 0.195 0.000 1.123 267 T HN 0.426 nan 8.240 nan 0.000 0.512 268 L N 1.647 123.062 121.223 0.319 0.000 2.518 268 L HA 0.533 4.872 4.340 -0.001 0.000 0.262 268 L C -0.782 176.294 176.870 0.343 0.000 0.982 268 L CA -0.409 54.608 54.840 0.295 0.000 0.873 268 L CB 1.409 43.733 42.059 0.441 0.000 1.198 268 L HN 0.725 nan 8.230 nan 0.000 0.427 269 E N 4.893 125.303 120.200 0.350 0.000 2.418 269 E HA 0.158 4.507 4.350 -0.001 0.000 0.261 269 E C -1.773 174.915 176.600 0.146 0.000 1.070 269 E CA -1.306 55.257 56.400 0.271 0.000 0.931 269 E CB 0.290 30.146 29.700 0.259 0.000 0.954 269 E HN 0.376 nan 8.360 nan 0.000 0.439 270 P HA -0.238 nan 4.420 nan 0.000 0.217 270 P C 0.830 177.844 177.300 -0.477 0.000 1.148 270 P CA 1.554 64.237 63.100 -0.695 0.000 0.828 270 P CB 0.123 31.588 31.700 -0.392 0.000 0.783 271 E N -1.183 118.881 120.200 -0.226 0.000 2.204 271 E HA -0.231 4.119 4.350 -0.001 0.000 0.195 271 E C 1.062 177.527 176.600 -0.225 0.000 0.990 271 E CA 1.205 57.458 56.400 -0.245 0.000 0.821 271 E CB -1.140 28.373 29.700 -0.311 0.000 0.750 271 E HN 0.321 nan 8.360 nan 0.000 0.477 272 Y N -0.199 120.083 120.300 -0.029 0.000 2.544 272 Y HA -0.018 4.531 4.550 -0.001 0.000 0.286 272 Y C 0.928 176.945 175.900 0.194 0.000 1.141 272 Y CA 0.687 58.839 58.100 0.086 0.000 1.299 272 Y CB 0.087 38.626 38.460 0.132 0.000 1.030 272 Y HN 0.340 nan 8.280 nan 0.000 0.543 273 Y N -3.225 117.216 120.300 0.236 0.000 2.707 273 Y HA 0.596 5.145 4.550 -0.001 0.000 0.249 273 Y C -0.480 175.523 175.900 0.172 0.000 1.166 273 Y CA -1.370 56.858 58.100 0.213 0.000 1.184 273 Y CB -0.410 38.185 38.460 0.225 0.000 1.240 273 Y HN -0.175 nan 8.280 nan 0.000 0.547 274 M N 1.970 121.622 119.600 0.087 0.000 2.464 274 M HA 0.450 4.930 4.480 -0.001 0.000 0.308 274 M C -1.426 174.904 176.300 0.049 0.000 1.127 274 M CA -0.539 54.802 55.300 0.068 0.000 0.913 274 M CB 2.180 34.750 32.600 -0.050 0.000 1.689 274 M HN 0.095 nan 8.290 nan 0.000 0.445 275 N N 2.394 121.133 118.700 0.065 0.000 2.369 275 N HA 0.458 5.197 4.740 -0.001 0.000 0.287 275 N C -2.937 172.589 175.510 0.026 0.000 1.067 275 N CA -1.291 51.784 53.050 0.042 0.000 0.888 275 N CB 2.346 40.873 38.487 0.066 0.000 1.616 275 N HN 0.183 nan 8.380 nan 0.000 0.482 276 P HA 0.220 nan 4.420 nan 0.000 0.268 276 P C 0.895 178.193 177.300 -0.004 0.000 1.204 276 P CA -0.114 62.985 63.100 -0.002 0.000 0.768 276 P CB 1.101 32.796 31.700 -0.008 0.000 0.842 277 I N 1.954 122.516 120.570 -0.014 0.000 2.193 277 I HA -0.117 4.052 4.170 -0.001 0.000 0.240 277 I C 1.027 177.126 176.117 -0.030 0.000 1.084 277 I CA 1.151 62.433 61.300 -0.031 0.000 1.365 277 I CB -0.225 37.747 38.000 -0.047 0.000 1.064 277 I HN 0.225 nan 8.210 nan 0.000 0.410 278 L N 0.726 121.934 121.223 -0.024 0.000 2.379 278 L HA 0.176 4.516 4.340 -0.001 0.000 0.269 278 L C 1.023 177.885 176.870 -0.013 0.000 1.084 278 L CA -0.171 54.657 54.840 -0.020 0.000 0.802 278 L CB 1.129 43.176 42.059 -0.019 0.000 1.175 278 L HN 0.094 nan 8.230 nan 0.000 0.448 279 E N 0.873 121.068 120.200 -0.010 0.000 2.481 279 E HA -0.043 4.306 4.350 -0.001 0.000 0.195 279 E C 1.069 177.663 176.600 -0.009 0.000 1.047 279 E CA 0.328 56.724 56.400 -0.007 0.000 0.867 279 E CB 0.463 30.162 29.700 -0.002 0.000 0.858 279 E HN 0.513 nan 8.360 nan 0.000 0.513 280 V N 0.072 119.980 119.914 -0.010 0.000 3.484 280 V HA 0.027 4.146 4.120 -0.001 0.000 0.252 280 V C 0.111 176.199 176.094 -0.011 0.000 1.282 280 V CA 0.178 62.473 62.300 -0.010 0.000 1.104 280 V CB 0.800 32.618 31.823 -0.008 0.000 0.868 280 V HN 0.053 nan 8.190 nan 0.000 0.457 281 D N 0.882 121.275 120.400 -0.012 0.000 2.441 281 D HA 0.276 4.916 4.640 -0.001 0.000 0.231 281 D C -0.759 175.533 176.300 -0.013 0.000 1.073 281 D CA -0.301 53.691 54.000 -0.012 0.000 0.850 281 D CB 1.334 42.126 40.800 -0.013 0.000 1.062 281 D HN 0.148 nan 8.370 nan 0.000 0.524 282 D N 2.310 122.702 120.400 -0.013 0.000 2.706 282 D HA 0.045 4.684 4.640 -0.001 0.000 0.236 282 D C 1.325 177.617 176.300 -0.013 0.000 1.231 282 D CA 0.073 54.065 54.000 -0.014 0.000 0.828 282 D CB 0.750 41.541 40.800 -0.015 0.000 1.015 282 D HN 0.315 nan 8.370 nan 0.000 0.484 283 T N -0.843 113.703 114.554 -0.013 0.000 2.781 283 T HA 0.099 4.449 4.350 -0.001 0.000 0.252 283 T C 0.688 175.381 174.700 -0.012 0.000 1.039 283 T CA 0.527 62.620 62.100 -0.012 0.000 1.147 283 T CB 0.024 68.884 68.868 -0.012 0.000 0.865 283 T HN 0.090 nan 8.240 nan 0.000 0.423 284 L N 1.186 122.402 121.223 -0.013 0.000 2.325 284 L HA 0.491 4.830 4.340 -0.001 0.000 0.279 284 L C -0.552 176.314 176.870 -0.007 0.000 1.054 284 L CA -1.057 53.776 54.840 -0.011 0.000 0.804 284 L CB 1.483 43.532 42.059 -0.016 0.000 1.200 284 L HN 0.313 nan 8.230 nan 0.000 0.436 285 c N 3.160 121.762 118.600 0.003 0.000 2.561 285 c HA 0.499 5.068 4.570 -0.001 0.000 0.319 285 c C 0.307 174.422 174.090 0.042 0.000 1.198 285 c CA -0.809 55.531 56.329 0.018 0.000 1.665 285 c CB 1.898 44.418 42.510 0.017 0.000 2.258 285 c HN 0.785 nan 8.230 nan 0.000 0.493 286 M N 3.919 123.558 119.600 0.064 0.000 2.249 286 M HA 0.481 4.960 4.480 -0.001 0.000 0.351 286 M C -1.022 175.385 176.300 0.179 0.000 1.180 286 M CA 0.035 55.404 55.300 0.116 0.000 1.127 286 M CB 0.464 33.133 32.600 0.116 0.000 1.546 286 M HN 0.471 nan 8.290 nan 0.000 0.461 287 I N 4.504 125.211 120.570 0.228 0.000 2.315 287 I HA 0.155 4.325 4.170 -0.001 0.000 0.291 287 I C 0.359 176.687 176.117 0.353 0.000 1.006 287 I CA -0.180 61.306 61.300 0.309 0.000 1.265 287 I CB 1.199 39.334 38.000 0.225 0.000 1.387 287 I HN 0.660 nan 8.210 nan 0.000 0.475 288 T N 7.845 122.626 114.554 0.379 0.000 4.309 288 T HA 0.357 4.707 4.350 -0.001 0.000 0.242 288 T C 0.423 175.296 174.700 0.288 0.000 1.142 288 T CA 0.162 62.460 62.100 0.329 0.000 1.042 288 T CB -0.564 68.495 68.868 0.319 0.000 1.366 288 T HN 0.397 nan 8.240 nan 0.000 0.942 289 M N 1.732 121.511 119.600 0.298 0.000 2.619 289 M HA 0.709 5.189 4.480 -0.001 0.000 0.297 289 M C -1.430 174.986 176.300 0.193 0.000 1.229 289 M CA -1.145 54.303 55.300 0.246 0.000 0.860 289 M CB 2.815 35.617 32.600 0.336 0.000 1.741 289 M HN 0.142 nan 8.290 nan 0.000 0.462 290 L N 3.104 124.386 121.223 0.099 0.000 2.565 290 L HA 0.616 4.955 4.340 -0.001 0.000 0.261 290 L C -2.733 174.130 176.870 -0.011 0.000 0.932 290 L CA -1.003 53.881 54.840 0.074 0.000 0.878 290 L CB 2.582 44.702 42.059 0.101 0.000 1.333 290 L HN 0.329 nan 8.230 nan 0.000 0.409 291 P HA 0.251 nan 4.420 nan 0.000 0.282 291 P C -1.344 175.925 177.300 -0.052 0.000 1.274 291 P CA -0.089 62.973 63.100 -0.063 0.000 0.770 291 P CB 1.404 33.098 31.700 -0.010 0.000 0.867 292 V N 4.280 124.124 119.914 -0.116 0.000 2.524 292 V HA 0.198 4.317 4.120 -0.001 0.000 0.297 292 V C -0.330 175.670 176.094 -0.158 0.000 1.035 292 V CA -0.436 61.801 62.300 -0.105 0.000 0.867 292 V CB 2.060 33.825 31.823 -0.097 0.000 1.004 292 V HN 0.454 nan 8.190 nan 0.000 0.426 293 D N 5.244 125.572 120.400 -0.119 0.000 2.485 293 D HA 0.424 5.064 4.640 -0.001 0.000 0.221 293 D C 0.846 177.075 176.300 -0.119 0.000 1.112 293 D CA -0.067 53.852 54.000 -0.135 0.000 0.911 293 D CB 1.913 42.654 40.800 -0.098 0.000 1.019 293 D HN 0.388 nan 8.370 nan 0.000 0.516 294 I N 0.844 121.323 120.570 -0.151 0.000 2.385 294 I HA -0.104 4.065 4.170 -0.001 0.000 0.244 294 I C 0.712 176.758 176.117 -0.118 0.000 1.089 294 I CA 0.863 62.087 61.300 -0.127 0.000 1.410 294 I CB 0.283 38.185 38.000 -0.163 0.000 1.117 294 I HN 0.302 nan 8.210 nan 0.000 0.429 295 D N -1.959 118.353 120.400 -0.146 0.000 2.825 295 D HA 0.074 4.713 4.640 -0.001 0.000 0.327 295 D C 0.607 176.818 176.300 -0.149 0.000 1.277 295 D CA 0.042 53.969 54.000 -0.122 0.000 0.950 295 D CB 0.448 41.186 40.800 -0.104 0.000 1.438 295 D HN -0.065 nan 8.370 nan 0.000 0.526 296 S N -0.696 114.934 115.700 -0.115 0.000 2.419 296 S HA -0.168 4.302 4.470 -0.001 0.000 0.233 296 S C 0.875 175.385 174.600 -0.150 0.000 1.016 296 S CA 1.321 59.452 58.200 -0.116 0.000 0.974 296 S CB -0.763 62.396 63.200 -0.068 0.000 0.786 296 S HN 0.709 nan 8.310 nan 0.000 0.492 297 N N 0.082 118.698 118.700 -0.139 0.000 2.466 297 N HA 0.120 4.860 4.740 -0.001 0.000 0.272 297 N C -1.193 174.274 175.510 -0.072 0.000 1.455 297 N CA -0.312 52.680 53.050 -0.096 0.000 0.875 297 N CB 0.205 38.691 38.487 -0.001 0.000 1.372 297 N HN 0.080 nan 8.380 nan 0.000 0.492 298 T N 1.249 115.655 114.554 -0.245 0.000 2.795 298 T HA 0.516 4.866 4.350 -0.001 0.000 0.282 298 T C -0.818 173.652 174.700 -0.384 0.000 0.980 298 T CA -0.032 61.953 62.100 -0.192 0.000 1.012 298 T CB 0.609 69.348 68.868 -0.215 0.000 0.936 298 T HN 0.087 nan 8.240 nan 0.000 0.457 299 F N 1.768 121.570 119.950 -0.246 0.000 2.561 299 F HA 0.634 5.160 4.527 -0.001 0.000 0.321 299 F C 0.107 175.780 175.800 -0.210 0.000 1.065 299 F CA -1.243 56.613 58.000 -0.240 0.000 0.934 299 F CB 1.600 40.456 39.000 -0.240 0.000 1.215 299 F HN 0.283 nan 8.300 nan 0.000 0.471 300 I N 3.775 124.344 120.570 -0.002 0.000 2.411 300 I HA 0.278 4.447 4.170 -0.001 0.000 0.284 300 I C -1.032 175.055 176.117 -0.050 0.000 1.012 300 I CA -0.480 60.788 61.300 -0.054 0.000 1.119 300 I CB 1.481 39.446 38.000 -0.057 0.000 1.261 300 I HN 0.342 nan 8.210 nan 0.000 0.448 301 L N 6.512 127.641 121.223 -0.157 0.000 2.295 301 L HA 0.406 4.745 4.340 -0.001 0.000 0.288 301 L C 0.992 177.832 176.870 -0.051 0.000 1.079 301 L CA -0.116 54.586 54.840 -0.230 0.000 0.830 301 L CB 0.692 42.309 42.059 -0.737 0.000 1.200 301 L HN 0.707 nan 8.230 nan 0.000 0.438 302 G N 1.417 110.253 108.800 0.060 0.000 2.714 302 G HA2 0.067 4.027 3.960 -0.001 0.000 0.197 302 G HA3 0.067 4.027 3.960 -0.001 0.000 0.197 302 G C 0.464 175.474 174.900 0.184 0.000 1.449 302 G CA -0.184 44.978 45.100 0.103 0.000 1.065 302 G HN 0.536 nan 8.290 nan 0.000 0.575 303 D N 0.505 121.014 120.400 0.181 0.000 2.149 303 D HA -0.074 4.565 4.640 -0.001 0.000 0.198 303 D C -0.130 176.320 176.300 0.249 0.000 0.990 303 D CA 1.227 55.367 54.000 0.234 0.000 0.839 303 D CB -1.205 39.742 40.800 0.244 0.000 0.948 303 D HN 0.099 nan 8.370 nan 0.000 0.460 304 P HA -0.145 nan 4.420 nan 0.000 0.216 304 P C 1.481 178.950 177.300 0.282 0.000 1.153 304 P CA 0.786 64.062 63.100 0.293 0.000 0.858 304 P CB -0.136 31.754 31.700 0.316 0.000 0.789 305 F N -0.512 119.519 119.950 0.134 0.000 2.206 305 F HA -0.032 4.495 4.527 -0.001 0.000 0.298 305 F C 1.974 177.851 175.800 0.128 0.000 1.090 305 F CA 1.378 59.435 58.000 0.095 0.000 1.323 305 F CB -0.594 38.398 39.000 -0.013 0.000 1.028 305 F HN -0.248 nan 8.300 nan 0.000 0.492 306 M N -0.121 119.661 119.600 0.304 0.000 2.557 306 M HA -0.049 4.431 4.480 -0.001 0.000 0.259 306 M C 1.768 178.122 176.300 0.091 0.000 1.086 306 M CA 0.990 56.416 55.300 0.210 0.000 1.096 306 M CB -0.252 32.488 32.600 0.233 0.000 1.424 306 M HN 0.048 nan 8.290 nan 0.000 0.488 307 R N 0.100 120.654 120.500 0.090 0.000 2.236 307 R HA -0.043 4.296 4.340 -0.001 0.000 0.208 307 R C 2.057 178.382 176.300 0.042 0.000 1.036 307 R CA 0.748 56.903 56.100 0.091 0.000 1.001 307 R CB -0.038 30.373 30.300 0.185 0.000 0.896 307 R HN 0.378 nan 8.270 nan 0.000 0.464 308 K N -0.104 120.200 120.400 -0.160 0.000 2.190 308 K HA 0.039 4.358 4.320 -0.001 0.000 0.202 308 K C -0.343 176.012 176.600 -0.409 0.000 1.045 308 K CA 0.489 56.521 56.287 -0.424 0.000 0.976 308 K CB 0.427 32.312 32.500 -1.024 0.000 0.849 308 K HN -0.065 nan 8.250 nan 0.000 0.468 309 Y N 0.500 120.625 120.300 -0.291 0.000 2.331 309 Y HA 0.222 4.772 4.550 -0.001 0.000 0.338 309 Y C -0.250 175.704 175.900 0.089 0.000 0.976 309 Y CA -1.330 56.715 58.100 -0.092 0.000 1.137 309 Y CB 0.808 39.158 38.460 -0.184 0.000 1.172 309 Y HN -0.018 nan 8.280 nan 0.000 0.478 310 F N 4.099 124.165 119.950 0.194 0.000 2.563 310 F HA 0.339 4.866 4.527 -0.001 0.000 0.363 310 F C 0.337 176.169 175.800 0.052 0.000 1.123 310 F CA -0.070 58.044 58.000 0.189 0.000 1.307 310 F CB 0.603 39.763 39.000 0.267 0.000 1.115 310 F HN 0.519 nan 8.300 nan 0.000 0.592 311 T N 3.581 117.700 114.554 -0.725 0.000 2.863 311 T HA 0.705 5.054 4.350 -0.001 0.000 0.285 311 T C -1.055 173.062 174.700 -0.971 0.000 1.009 311 T CA -0.909 60.713 62.100 -0.797 0.000 0.989 311 T CB 1.458 70.016 68.868 -0.516 0.000 1.004 311 T HN 0.486 nan 8.240 nan 0.000 0.455 312 V N 2.866 122.151 119.914 -1.047 0.000 2.487 312 V HA 0.539 4.659 4.120 -0.001 0.000 0.298 312 V C -1.144 174.293 176.094 -1.094 0.000 1.028 312 V CA -0.897 60.952 62.300 -0.752 0.000 0.860 312 V CB 1.115 32.683 31.823 -0.424 0.000 0.991 312 V HN 0.924 nan 8.190 nan 0.000 0.427 313 F N 2.707 122.075 119.950 -0.971 0.000 2.366 313 F HA 0.420 4.946 4.527 -0.001 0.000 0.366 313 F C 0.242 175.479 175.800 -0.938 0.000 1.096 313 F CA -0.470 56.615 58.000 -1.525 0.000 1.060 313 F CB 1.210 38.485 39.000 -2.875 0.000 1.282 313 F HN 0.403 nan 8.300 nan 0.000 0.450 314 D N 2.900 123.179 120.400 -0.202 0.000 2.373 314 D HA 0.114 4.754 4.640 -0.001 0.000 0.227 314 D C 0.442 176.985 176.300 0.404 0.000 1.091 314 D CA -0.179 53.895 54.000 0.124 0.000 0.840 314 D CB 0.773 41.645 40.800 0.119 0.000 1.060 314 D HN 0.429 nan 8.370 nan 0.000 0.502 315 Y N 1.912 122.432 120.300 0.366 0.000 2.163 315 Y HA -0.155 4.394 4.550 -0.001 0.000 0.288 315 Y C 2.001 178.104 175.900 0.339 0.000 1.136 315 Y CA 0.867 59.148 58.100 0.301 0.000 1.147 315 Y CB 0.107 38.530 38.460 -0.062 0.000 0.987 315 Y HN 0.382 nan 8.280 nan 0.000 0.509 316 D N 0.301 120.921 120.400 0.368 0.000 2.104 316 D HA -0.159 4.480 4.640 -0.001 0.000 0.194 316 D C 1.683 178.100 176.300 0.194 0.000 0.994 316 D CA 1.530 55.672 54.000 0.237 0.000 0.830 316 D CB -0.311 40.579 40.800 0.150 0.000 0.959 316 D HN 0.338 nan 8.370 nan 0.000 0.452 317 K N 0.477 120.969 120.400 0.154 0.000 2.486 317 K HA -0.001 4.319 4.320 -0.001 0.000 0.194 317 K C -0.050 176.636 176.600 0.142 0.000 1.033 317 K CA 0.098 56.428 56.287 0.071 0.000 1.004 317 K CB 0.141 32.592 32.500 -0.082 0.000 0.798 317 K HN 0.188 nan 8.250 nan 0.000 0.495 318 E N 0.927 121.304 120.200 0.295 0.000 2.228 318 E HA -0.179 4.170 4.350 -0.001 0.000 0.213 318 E C -1.016 175.723 176.600 0.231 0.000 1.282 318 E CA 0.170 56.752 56.400 0.304 0.000 0.707 318 E CB -1.327 28.428 29.700 0.092 0.000 1.150 318 E HN 0.175 nan 8.360 nan 0.000 0.362 319 S N -0.825 115.075 115.700 0.334 0.000 2.618 319 S HA 0.636 5.105 4.470 -0.001 0.000 0.277 319 S C -0.444 174.313 174.600 0.262 0.000 1.138 319 S CA -0.817 57.548 58.200 0.275 0.000 0.844 319 S CB 2.641 65.976 63.200 0.225 0.000 1.127 319 S HN 0.076 nan 8.310 nan 0.000 0.474 320 V N 1.197 121.156 119.914 0.075 0.000 2.555 320 V HA 0.810 4.929 4.120 -0.001 0.000 0.302 320 V C 0.498 176.238 176.094 -0.591 0.000 1.038 320 V CA -0.415 61.624 62.300 -0.434 0.000 0.887 320 V CB 1.628 33.157 31.823 -0.491 0.000 0.991 320 V HN 1.016 nan 8.190 nan 0.000 0.434 321 G N 2.828 111.019 108.800 -1.015 0.000 2.420 321 G HA2 0.766 4.725 3.960 -0.001 0.000 0.331 321 G HA3 0.766 4.725 3.960 -0.001 0.000 0.331 321 G C -1.486 172.684 174.900 -1.218 0.000 1.168 321 G CA -0.355 44.044 45.100 -1.169 0.000 0.936 321 G HN 0.383 nan 8.290 nan 0.000 0.479 322 F N 0.244 119.920 119.950 -0.457 0.000 2.563 322 F HA 0.825 5.351 4.527 -0.001 0.000 0.316 322 F C 0.381 176.169 175.800 -0.019 0.000 1.076 322 F CA -0.683 57.173 58.000 -0.240 0.000 0.921 322 F CB 2.822 41.581 39.000 -0.401 0.000 1.209 322 F HN 0.763 nan 8.300 nan 0.000 0.462 323 A N 1.744 124.775 122.820 0.352 0.000 2.605 323 A HA 0.668 4.988 4.320 -0.001 0.000 0.294 323 A C -1.603 176.204 177.584 0.371 0.000 1.062 323 A CA -0.730 51.490 52.037 0.305 0.000 0.682 323 A CB 1.054 20.027 19.000 -0.045 0.000 1.278 323 A HN 0.543 nan 8.150 nan 0.000 0.410 324 I N 1.794 122.500 120.570 0.228 0.000 2.598 324 I HA 0.292 4.461 4.170 -0.001 0.000 0.284 324 I C 1.176 177.404 176.117 0.184 0.000 1.140 324 I CA 0.403 61.720 61.300 0.027 0.000 1.420 324 I CB 0.384 38.374 38.000 -0.016 0.000 1.387 324 I HN 0.796 nan 8.210 nan 0.000 0.553 325 A N 7.945 130.871 122.820 0.176 0.000 2.388 325 A HA 0.261 4.581 4.320 -0.001 0.000 0.257 325 A C 0.446 178.184 177.584 0.256 0.000 1.095 325 A CA -0.533 51.713 52.037 0.348 0.000 0.791 325 A CB 0.267 19.493 19.000 0.377 0.000 1.029 325 A HN 0.706 nan 8.150 nan 0.000 0.489 326 K N 2.267 122.835 120.400 0.280 0.000 2.270 326 K HA 0.268 4.588 4.320 -0.001 0.000 0.276 326 K C -0.185 176.486 176.600 0.119 0.000 1.023 326 K CA -0.171 56.195 56.287 0.130 0.000 0.955 326 K CB 0.262 32.764 32.500 0.004 0.000 0.975 326 K HN 0.878 nan 8.250 nan 0.000 0.471 327 N N 0.000 118.724 118.700 0.041 0.000 1.763 327 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 327 N CA 0.000 53.059 53.050 0.015 0.000 0.885 327 N CB 0.000 38.401 38.487 -0.143 0.000 1.341 327 N HN 0.000 nan 8.380 nan 0.000 0.667