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 1qiq_1_A DATA FIRST_RESID 4 DATA SEQUENCE VSKANVPKID VSPLFGDDQA AKMRVAQQID AASRDTGFFY AVNHGINVQR DATA SEQUENCE LSQKTKEFHM SITPEEKWDL AIRAYNKEHQ DQVRAGYYLS IPGKKAVESF DATA SEQUENCE CYLNPNFTPD HPRIQAKTPT HEVNVWPDET KHPGFQDFAE QYYWDVFGLS DATA SEQUENCE SALLKGYALA LGKEENFFAR HFKPDDTLAS VVLIRYPYLD PYPEAAIKTA DATA SEQUENCE ADGTKLSFEW HEDVSLITVL YQSNVQNLQV ETAAGYQDIE ADDTGYLINC DATA SEQUENCE GSYMAHLTNN YYKAPIHRVK WVNAERQSLP FFVNLGYDSV IDPFDPREPN DATA SEQUENCE GKSDREPLSY GDYLQNGLVS LINKNGQT 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.105 176.094 0.019 0.000 1.182 4 V CA 0.000 62.315 62.300 0.025 0.000 1.235 4 V CB 0.000 31.842 31.823 0.031 0.000 1.184 5 S N 2.469 118.181 115.700 0.021 0.000 2.617 5 S HA 0.582 5.052 4.470 0.000 0.000 0.269 5 S C -0.261 174.347 174.600 0.013 0.000 1.292 5 S CA -0.586 57.623 58.200 0.014 0.000 1.010 5 S CB 1.365 64.572 63.200 0.012 0.000 0.944 5 S HN 0.844 nan 8.310 nan 0.000 0.536 6 K N 0.977 121.383 120.400 0.009 0.000 2.322 6 K HA 0.456 4.776 4.320 0.000 0.000 0.283 6 K C 0.151 176.756 176.600 0.009 0.000 1.042 6 K CA -0.437 55.855 56.287 0.008 0.000 0.958 6 K CB 0.287 32.792 32.500 0.009 0.000 0.984 6 K HN 0.795 nan 8.250 nan 0.000 0.473 7 A N 3.984 126.805 122.820 0.002 0.000 2.407 7 A HA 0.085 4.405 4.320 0.000 0.000 0.248 7 A C -0.061 177.535 177.584 0.021 0.000 1.082 7 A CA -0.527 51.512 52.037 0.002 0.000 0.785 7 A CB 0.251 19.233 19.000 -0.030 0.000 1.020 7 A HN 0.869 nan 8.150 nan 0.000 0.489 8 N N 1.517 120.236 118.700 0.032 0.000 2.402 8 N HA 0.268 5.008 4.740 0.000 0.000 0.259 8 N C -1.187 174.368 175.510 0.075 0.000 1.167 8 N CA 0.196 53.275 53.050 0.048 0.000 0.949 8 N CB 0.365 38.876 38.487 0.039 0.000 1.212 8 N HN 0.268 nan 8.380 nan 0.000 0.493 9 V N 6.274 126.247 119.914 0.098 0.000 2.327 9 V HA 0.316 4.436 4.120 0.000 0.000 0.272 9 V C -2.018 174.195 176.094 0.198 0.000 1.019 9 V CA -1.413 60.975 62.300 0.147 0.000 0.814 9 V CB 1.236 33.130 31.823 0.119 0.000 1.040 9 V HN 0.512 nan 8.190 nan 0.000 0.440 10 P HA 0.289 nan 4.420 nan 0.000 0.272 10 P C -0.796 176.652 177.300 0.247 0.000 1.223 10 P CA -0.428 62.771 63.100 0.165 0.000 0.784 10 P CB 0.941 32.696 31.700 0.092 0.000 0.923 11 K N 2.791 123.313 120.400 0.202 0.000 2.248 11 K HA 0.457 4.777 4.320 0.000 0.000 0.281 11 K C 0.090 176.792 176.600 0.170 0.000 1.054 11 K CA -0.324 56.102 56.287 0.232 0.000 0.903 11 K CB 0.566 33.160 32.500 0.158 0.000 1.077 11 K HN 0.475 nan 8.250 nan 0.000 0.474 12 I N 1.922 122.620 120.570 0.213 0.000 2.389 12 I HA 0.052 4.222 4.170 0.000 0.000 0.288 12 I C 0.082 176.287 176.117 0.147 0.000 0.999 12 I CA -0.923 60.441 61.300 0.107 0.000 1.129 12 I CB 1.646 39.619 38.000 -0.045 0.000 1.288 12 I HN 0.411 nan 8.210 nan 0.000 0.444 13 D N 6.521 126.979 120.400 0.096 0.000 2.359 13 D HA 0.050 4.691 4.640 0.000 0.000 0.250 13 D C 0.906 177.271 176.300 0.108 0.000 1.264 13 D CA -0.145 53.919 54.000 0.108 0.000 0.911 13 D CB 1.336 42.180 40.800 0.073 0.000 1.056 13 D HN 0.392 nan 8.370 nan 0.000 0.499 14 V N 1.895 121.910 119.914 0.168 0.000 3.623 14 V HA -0.011 4.109 4.120 0.000 0.000 0.271 14 V C 1.893 178.113 176.094 0.210 0.000 1.248 14 V CA 0.760 63.154 62.300 0.157 0.000 1.156 14 V CB -0.736 31.204 31.823 0.195 0.000 0.870 14 V HN 0.484 nan 8.190 nan 0.000 0.453 15 S N 1.512 117.359 115.700 0.245 0.000 2.383 15 S HA -0.074 4.396 4.470 0.000 0.000 0.229 15 S C 0.003 174.763 174.600 0.266 0.000 1.030 15 S CA 1.661 60.050 58.200 0.315 0.000 1.002 15 S CB -1.974 61.332 63.200 0.177 0.000 0.829 15 S HN 0.588 nan 8.310 nan 0.000 0.467 16 P HA 0.060 nan 4.420 nan 0.000 0.222 16 P C 1.184 178.533 177.300 0.083 0.000 1.147 16 P CA 0.707 63.869 63.100 0.103 0.000 0.790 16 P CB -0.240 31.493 31.700 0.056 0.000 0.780 17 L N -3.003 118.237 121.223 0.029 0.000 2.465 17 L HA -0.045 4.296 4.340 0.000 0.000 0.224 17 L C 1.470 178.251 176.870 -0.149 0.000 1.145 17 L CA 0.877 55.663 54.840 -0.091 0.000 0.834 17 L CB -0.670 41.273 42.059 -0.193 0.000 0.944 17 L HN -0.046 nan 8.230 nan 0.000 0.451 18 F N -0.439 119.545 119.950 0.058 0.000 2.776 18 F HA 0.214 4.742 4.527 0.003 0.000 0.300 18 F C 1.631 177.460 175.800 0.048 0.000 1.116 18 F CA -0.083 57.952 58.000 0.057 0.000 1.375 18 F CB -0.072 38.963 39.000 0.058 0.000 1.109 18 F HN -0.058 nan 8.300 nan 0.000 0.585 19 G N -0.980 107.934 108.800 0.191 0.000 2.971 19 G HA2 0.247 4.207 3.960 0.000 0.000 0.235 19 G HA3 0.247 4.207 3.960 0.000 0.000 0.235 19 G C -0.365 174.583 174.900 0.081 0.000 1.351 19 G CA -0.355 44.821 45.100 0.125 0.000 1.039 19 G HN -0.041 nan 8.290 nan 0.000 0.563 20 D N -0.317 120.121 120.400 0.062 0.000 2.538 20 D HA 0.113 4.753 4.640 0.000 0.000 0.231 20 D C -0.546 175.775 176.300 0.036 0.000 1.229 20 D CA -0.067 53.960 54.000 0.046 0.000 0.828 20 D CB 0.942 41.767 40.800 0.041 0.000 1.035 20 D HN 0.225 nan 8.370 nan 0.000 0.495 21 D N 1.681 122.103 120.400 0.037 0.000 2.441 21 D HA 0.033 4.673 4.640 0.000 0.000 0.221 21 D C 1.409 177.723 176.300 0.023 0.000 1.156 21 D CA -0.159 53.858 54.000 0.028 0.000 0.896 21 D CB 0.891 41.709 40.800 0.029 0.000 1.028 21 D HN -0.183 nan 8.370 nan 0.000 0.509 22 Q N 2.605 122.417 119.800 0.019 0.000 2.096 22 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 22 Q C 1.823 177.829 176.000 0.010 0.000 0.982 22 Q CA 1.395 57.207 55.803 0.015 0.000 0.850 22 Q CB -0.524 28.221 28.738 0.012 0.000 0.901 22 Q HN 0.612 nan 8.270 nan 0.000 0.422 23 A N 1.302 124.127 122.820 0.009 0.000 1.902 23 A HA -0.057 4.264 4.320 0.000 0.000 0.217 23 A C 2.378 179.965 177.584 0.005 0.000 1.181 23 A CA 1.987 54.027 52.037 0.006 0.000 0.623 23 A CB -0.714 18.289 19.000 0.006 0.000 0.818 23 A HN 0.374 nan 8.150 nan 0.000 0.443 24 A N -0.214 122.612 122.820 0.010 0.000 1.933 24 A HA -0.141 4.179 4.320 0.000 0.000 0.218 24 A C 2.089 179.676 177.584 0.005 0.000 1.175 24 A CA 1.712 53.755 52.037 0.010 0.000 0.628 24 A CB -0.402 18.609 19.000 0.019 0.000 0.814 24 A HN 0.549 nan 8.150 nan 0.000 0.444 25 K N -0.905 119.499 120.400 0.008 0.000 2.097 25 K HA -0.091 4.229 4.320 0.000 0.000 0.206 25 K C 1.995 178.589 176.600 -0.010 0.000 1.049 25 K CA 1.405 57.692 56.287 0.000 0.000 0.933 25 K CB -0.264 32.240 32.500 0.007 0.000 0.717 25 K HN 0.370 nan 8.250 nan 0.000 0.442 26 M N 0.584 120.181 119.600 -0.006 0.000 2.159 26 M HA -0.122 4.358 4.480 0.000 0.000 0.263 26 M C 1.926 178.214 176.300 -0.020 0.000 1.063 26 M CA 1.556 56.850 55.300 -0.010 0.000 1.110 26 M CB -0.772 31.825 32.600 -0.005 0.000 1.374 26 M HN 0.116 nan 8.290 nan 0.000 0.411 27 R N -0.537 119.952 120.500 -0.019 0.000 2.120 27 R HA -0.067 4.273 4.340 0.000 0.000 0.234 27 R C 2.200 178.471 176.300 -0.048 0.000 1.123 27 R CA 0.990 57.074 56.100 -0.026 0.000 0.975 27 R CB -0.391 29.900 30.300 -0.016 0.000 0.866 27 R HN 0.226 nan 8.270 nan 0.000 0.446 28 V N 0.757 120.640 119.914 -0.052 0.000 2.379 28 V HA -0.146 3.974 4.120 0.000 0.000 0.245 28 V C 2.430 178.440 176.094 -0.140 0.000 1.044 28 V CA 1.727 63.972 62.300 -0.091 0.000 1.036 28 V CB -0.550 31.232 31.823 -0.068 0.000 0.664 28 V HN 0.347 nan 8.190 nan 0.000 0.453 29 A N -0.415 122.346 122.820 -0.098 0.000 1.940 29 A HA -0.299 4.021 4.320 0.000 0.000 0.219 29 A C 2.255 179.778 177.584 -0.101 0.000 1.176 29 A CA 2.045 54.022 52.037 -0.099 0.000 0.631 29 A CB -0.552 18.431 19.000 -0.028 0.000 0.814 29 A HN 0.504 nan 8.150 nan 0.000 0.446 30 Q N -0.119 119.638 119.800 -0.072 0.000 2.124 30 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 30 Q C 2.076 178.008 176.000 -0.113 0.000 0.977 30 Q CA 2.148 57.916 55.803 -0.058 0.000 0.850 30 Q CB -0.305 28.411 28.738 -0.036 0.000 0.901 30 Q HN 0.828 nan 8.270 nan 0.000 0.429 31 Q N -0.161 119.542 119.800 -0.161 0.000 2.124 31 Q HA -0.099 4.242 4.340 0.000 0.000 0.202 31 Q C 2.285 178.059 176.000 -0.376 0.000 0.977 31 Q CA 1.381 57.051 55.803 -0.222 0.000 0.850 31 Q CB -0.066 28.543 28.738 -0.215 0.000 0.901 31 Q HN 0.416 nan 8.270 nan 0.000 0.429 32 I N 0.753 121.032 120.570 -0.485 0.000 2.226 32 I HA -0.271 3.899 4.170 0.000 0.000 0.245 32 I C 2.038 177.860 176.117 -0.491 0.000 1.100 32 I CA 1.360 62.239 61.300 -0.701 0.000 1.374 32 I CB -0.244 37.284 38.000 -0.788 0.000 1.057 32 I HN 0.227 nan 8.210 nan 0.000 0.413 33 D N 0.979 121.221 120.400 -0.264 0.000 2.104 33 D HA -0.210 4.430 4.640 0.000 0.000 0.194 33 D C 2.198 178.402 176.300 -0.160 0.000 0.994 33 D CA 1.682 55.615 54.000 -0.111 0.000 0.830 33 D CB 0.052 40.916 40.800 0.106 0.000 0.959 33 D HN 0.298 nan 8.370 nan 0.000 0.452 34 A N 0.444 123.185 122.820 -0.132 0.000 1.883 34 A HA -0.012 4.308 4.320 0.000 0.000 0.217 34 A C 2.394 179.902 177.584 -0.126 0.000 1.186 34 A CA 2.377 54.354 52.037 -0.100 0.000 0.624 34 A CB -1.209 17.745 19.000 -0.077 0.000 0.822 34 A HN 0.357 nan 8.150 nan 0.000 0.444 35 A N -0.667 122.051 122.820 -0.171 0.000 1.930 35 A HA -0.038 4.282 4.320 0.000 0.000 0.217 35 A C 2.407 179.919 177.584 -0.121 0.000 1.175 35 A CA 1.974 53.951 52.037 -0.100 0.000 0.627 35 A CB -0.802 18.155 19.000 -0.072 0.000 0.815 35 A HN 0.460 nan 8.150 nan 0.000 0.443 36 S N -0.344 115.190 115.700 -0.277 0.000 2.399 36 S HA -0.130 4.340 4.470 0.000 0.000 0.231 36 S C 1.915 176.341 174.600 -0.291 0.000 1.022 36 S CA 1.436 59.392 58.200 -0.406 0.000 0.983 36 S CB -0.237 62.312 63.200 -1.085 0.000 0.803 36 S HN 0.635 nan 8.310 nan 0.000 0.480 37 R N 0.388 120.749 120.500 -0.230 0.000 2.275 37 R HA 0.143 4.483 4.340 0.000 0.000 0.199 37 R C 1.320 177.574 176.300 -0.076 0.000 0.989 37 R CA 0.633 56.646 56.100 -0.144 0.000 1.016 37 R CB 0.047 30.273 30.300 -0.123 0.000 0.918 37 R HN 0.315 nan 8.270 nan 0.000 0.473 38 D N -0.512 119.852 120.400 -0.059 0.000 2.626 38 D HA -0.053 4.587 4.640 0.000 0.000 0.260 38 D C 1.653 177.955 176.300 0.003 0.000 1.281 38 D CA 1.369 55.357 54.000 -0.020 0.000 1.098 38 D CB -0.198 40.597 40.800 -0.008 0.000 0.923 38 D HN -0.034 nan 8.370 nan 0.000 0.233 39 T N -3.016 111.561 114.554 0.039 0.000 3.023 39 T HA 0.253 4.603 4.350 0.000 0.000 0.266 39 T C 1.587 176.363 174.700 0.126 0.000 1.093 39 T CA 1.249 63.404 62.100 0.092 0.000 1.129 39 T CB -0.032 68.918 68.868 0.136 0.000 0.899 39 T HN 0.599 nan 8.240 nan 0.000 0.491 40 G N 0.332 109.159 108.800 0.044 0.000 2.176 40 G HA2 -0.135 3.825 3.960 0.000 0.000 0.232 40 G HA3 -0.135 3.825 3.960 0.000 0.000 0.232 40 G C -0.138 174.633 174.900 -0.215 0.000 0.986 40 G CA -0.136 44.910 45.100 -0.091 0.000 0.643 40 G HN 0.552 nan 8.290 nan 0.000 0.522 41 F N 0.127 120.062 119.950 -0.025 0.000 2.563 41 F HA 0.816 5.343 4.527 -0.000 0.000 0.316 41 F C 0.115 175.941 175.800 0.043 0.000 1.076 41 F CA -1.103 56.851 58.000 -0.076 0.000 0.921 41 F CB 1.875 40.783 39.000 -0.153 0.000 1.209 41 F HN 0.252 nan 8.300 nan 0.000 0.462 42 F N 0.037 120.001 119.950 0.023 0.000 2.654 42 F HA 0.634 5.161 4.527 -0.000 0.000 0.308 42 F C -2.275 173.494 175.800 -0.051 0.000 1.108 42 F CA -1.713 56.286 58.000 -0.001 0.000 0.957 42 F CB 0.904 39.899 39.000 -0.009 0.000 1.309 42 F HN 0.286 nan 8.300 nan 0.000 0.446 43 Y N 2.142 122.591 120.300 0.250 0.000 2.341 43 Y HA 0.643 5.193 4.550 0.001 0.000 0.340 43 Y C 0.418 176.510 175.900 0.320 0.000 0.997 43 Y CA -0.628 57.573 58.100 0.168 0.000 1.149 43 Y CB 1.573 40.120 38.460 0.144 0.000 1.171 43 Y HN 0.959 nan 8.280 nan 0.000 0.494 44 A N 4.572 127.647 122.820 0.425 0.000 2.347 44 A HA 0.568 4.888 4.320 0.000 0.000 0.287 44 A C -0.249 177.648 177.584 0.521 0.000 1.199 44 A CA -0.414 51.913 52.037 0.482 0.000 0.851 44 A CB -0.538 18.694 19.000 0.388 0.000 1.118 44 A HN 0.658 nan 8.150 nan 0.000 0.525 45 V N 0.825 120.980 119.914 0.401 0.000 3.019 45 V HA 0.604 4.724 4.120 0.000 0.000 0.317 45 V C 0.256 176.457 176.094 0.178 0.000 1.094 45 V CA -1.045 61.431 62.300 0.293 0.000 1.000 45 V CB 1.415 33.343 31.823 0.175 0.000 1.060 45 V HN 0.905 nan 8.190 nan 0.000 0.443 46 N N 1.023 119.713 118.700 -0.017 0.000 2.740 46 N HA -0.231 4.509 4.740 0.000 0.000 0.248 46 N C 0.558 176.087 175.510 0.031 0.000 1.062 46 N CA 1.430 54.451 53.050 -0.049 0.000 0.704 46 N CB -1.349 37.160 38.487 0.037 0.000 0.968 46 N HN 1.235 nan 8.380 nan 0.000 0.547 47 H N -2.641 116.563 119.070 0.223 0.000 2.551 47 H HA 0.369 4.925 4.556 -0.000 0.000 0.266 47 H C 1.720 177.134 175.328 0.143 0.000 0.964 47 H CA 0.983 57.200 56.048 0.281 0.000 1.180 47 H CB 0.032 29.996 29.762 0.337 0.000 1.408 47 H HN 0.333 nan 8.280 nan 0.000 0.563 48 G N 0.486 109.294 108.800 0.014 0.000 2.179 48 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 48 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 48 G C 0.155 175.158 174.900 0.173 0.000 0.977 48 G CA 0.354 45.459 45.100 0.008 0.000 0.641 48 G HN 0.452 nan 8.290 nan 0.000 0.533 49 I N 0.847 121.713 120.570 0.493 0.000 2.440 49 I HA 0.222 4.392 4.170 0.000 0.000 0.294 49 I C 0.330 176.665 176.117 0.363 0.000 0.995 49 I CA -0.900 60.639 61.300 0.398 0.000 1.306 49 I CB 1.271 39.537 38.000 0.444 0.000 1.407 49 I HN 0.036 nan 8.210 nan 0.000 0.501 50 N N 5.546 124.392 118.700 0.244 0.000 2.508 50 N HA 0.047 4.787 4.740 0.000 0.000 0.253 50 N C 0.701 176.298 175.510 0.146 0.000 1.145 50 N CA -0.189 52.968 53.050 0.178 0.000 0.973 50 N CB 0.873 39.447 38.487 0.143 0.000 1.305 50 N HN 0.529 nan 8.380 nan 0.000 0.506 51 V N 1.106 121.088 119.914 0.113 0.000 2.871 51 V HA -0.049 4.071 4.120 0.000 0.000 0.256 51 V C 2.103 178.088 176.094 -0.183 0.000 1.082 51 V CA 0.841 63.078 62.300 -0.105 0.000 1.105 51 V CB -0.418 31.326 31.823 -0.132 0.000 0.713 51 V HN 0.486 nan 8.190 nan 0.000 0.473 52 Q N 1.563 121.342 119.800 -0.036 0.000 2.079 52 Q HA -0.219 4.121 4.340 0.000 0.000 0.200 52 Q C 2.462 178.423 176.000 -0.064 0.000 0.974 52 Q CA 2.264 58.047 55.803 -0.033 0.000 0.840 52 Q CB -0.201 28.543 28.738 0.011 0.000 0.898 52 Q HN 0.737 nan 8.270 nan 0.000 0.430 53 R N -0.030 120.450 120.500 -0.034 0.000 2.090 53 R HA -0.116 4.224 4.340 0.000 0.000 0.228 53 R C 2.537 178.757 176.300 -0.133 0.000 1.110 53 R CA 1.028 57.090 56.100 -0.064 0.000 0.973 53 R CB -0.293 30.020 30.300 0.023 0.000 0.869 53 R HN 0.278 nan 8.270 nan 0.000 0.440 54 L N 0.355 121.557 121.223 -0.035 0.000 2.012 54 L HA -0.169 4.172 4.340 0.000 0.000 0.210 54 L C 2.257 179.001 176.870 -0.211 0.000 1.073 54 L CA 2.354 57.157 54.840 -0.062 0.000 0.748 54 L CB -0.837 41.046 42.059 -0.293 0.000 0.891 54 L HN 0.159 nan 8.230 nan 0.000 0.431 55 S N -1.394 114.143 115.700 -0.272 0.000 2.368 55 S HA -0.256 4.214 4.470 0.000 0.000 0.225 55 S C 2.035 176.595 174.600 -0.066 0.000 1.030 55 S CA 1.422 59.536 58.200 -0.144 0.000 0.999 55 S CB -0.350 62.799 63.200 -0.085 0.000 0.844 55 S HN 0.695 nan 8.310 nan 0.000 0.459 56 Q N 1.235 120.976 119.800 -0.099 0.000 2.046 56 Q HA -0.028 4.312 4.340 0.000 0.000 0.200 56 Q C 2.023 177.950 176.000 -0.122 0.000 0.975 56 Q CA 1.671 57.422 55.803 -0.087 0.000 0.836 56 Q CB -0.222 28.459 28.738 -0.095 0.000 0.896 56 Q HN 0.303 nan 8.270 nan 0.000 0.428 57 K N -0.538 119.707 120.400 -0.258 0.000 2.097 57 K HA -0.042 4.278 4.320 0.000 0.000 0.205 57 K C 2.148 178.717 176.600 -0.050 0.000 1.050 57 K CA 1.633 57.745 56.287 -0.292 0.000 0.938 57 K CB -0.630 31.317 32.500 -0.922 0.000 0.718 57 K HN 0.288 nan 8.250 nan 0.000 0.442 58 T N 1.583 116.126 114.554 -0.018 0.000 2.777 58 T HA -0.126 4.224 4.350 0.000 0.000 0.266 58 T C 1.941 176.656 174.700 0.025 0.000 1.040 58 T CA 1.416 63.543 62.100 0.045 0.000 1.141 58 T CB -0.011 68.884 68.868 0.044 0.000 0.868 58 T HN 0.299 nan 8.240 nan 0.000 0.444 59 K N 1.111 121.549 120.400 0.064 0.000 2.057 59 K HA -0.156 4.164 4.320 0.000 0.000 0.207 59 K C 2.186 178.827 176.600 0.069 0.000 1.049 59 K CA 1.502 57.851 56.287 0.103 0.000 0.931 59 K CB -0.063 32.482 32.500 0.075 0.000 0.714 59 K HN 0.390 nan 8.250 nan 0.000 0.440 60 E N -0.223 120.001 120.200 0.040 0.000 2.070 60 E HA -0.229 4.121 4.350 0.000 0.000 0.197 60 E C 1.844 178.479 176.600 0.058 0.000 1.004 60 E CA 1.643 58.064 56.400 0.036 0.000 0.805 60 E CB -0.261 29.453 29.700 0.023 0.000 0.744 60 E HN 0.332 nan 8.360 nan 0.000 0.451 61 F N 1.061 120.933 119.950 -0.130 0.000 2.075 61 F HA -0.188 4.338 4.527 -0.001 0.000 0.297 61 F C 2.073 177.787 175.800 -0.144 0.000 1.113 61 F CA 2.024 59.850 58.000 -0.290 0.000 1.218 61 F CB -0.533 38.033 39.000 -0.724 0.000 0.984 61 F HN 0.043 nan 8.300 nan 0.000 0.472 62 H N -1.031 117.901 119.070 -0.230 0.000 2.387 62 H HA -0.155 4.402 4.556 0.001 0.000 0.299 62 H C 1.876 177.076 175.328 -0.213 0.000 1.099 62 H CA 1.446 57.330 56.048 -0.275 0.000 1.315 62 H CB 0.002 29.751 29.762 -0.022 0.000 1.380 62 H HN 0.210 nan 8.280 nan 0.000 0.513 63 M N 0.024 119.629 119.600 0.010 0.000 2.541 63 M HA 0.014 4.495 4.480 0.000 0.000 0.252 63 M C 1.882 178.146 176.300 -0.060 0.000 1.125 63 M CA 0.620 55.910 55.300 -0.018 0.000 1.091 63 M CB -0.170 32.438 32.600 0.013 0.000 1.420 63 M HN 0.238 nan 8.290 nan 0.000 0.486 64 S N -0.887 114.764 115.700 -0.081 0.000 2.505 64 S HA 0.233 4.703 4.470 0.000 0.000 0.216 64 S C 0.734 175.289 174.600 -0.075 0.000 1.018 64 S CA -0.521 57.633 58.200 -0.077 0.000 0.911 64 S CB 0.176 63.325 63.200 -0.086 0.000 0.818 64 S HN 0.414 nan 8.310 nan 0.000 0.497 65 I N 4.115 124.595 120.570 -0.151 0.000 2.648 65 I HA 0.199 4.369 4.170 0.000 0.000 0.284 65 I C 0.470 176.456 176.117 -0.219 0.000 1.153 65 I CA 0.063 61.236 61.300 -0.212 0.000 1.426 65 I CB 1.145 38.775 38.000 -0.618 0.000 1.381 65 I HN 0.404 nan 8.210 nan 0.000 0.571 66 T N 3.869 118.326 114.554 -0.162 0.000 2.912 66 T HA 0.458 4.808 4.350 0.000 0.000 0.280 66 T C -1.944 172.640 174.700 -0.193 0.000 0.989 66 T CA -1.626 60.388 62.100 -0.144 0.000 0.995 66 T CB 1.384 70.208 68.868 -0.074 0.000 1.077 66 T HN 0.366 nan 8.240 nan 0.000 0.531 67 P HA -0.085 nan 4.420 nan 0.000 0.216 67 P C 1.478 178.715 177.300 -0.106 0.000 1.150 67 P CA 0.980 63.965 63.100 -0.191 0.000 0.837 67 P CB 0.086 31.739 31.700 -0.077 0.000 0.786 68 E N 0.373 120.590 120.200 0.028 0.000 2.058 68 E HA -0.245 4.105 4.350 0.000 0.000 0.194 68 E C 1.731 178.381 176.600 0.084 0.000 0.997 68 E CA 1.302 57.778 56.400 0.128 0.000 0.801 68 E CB -0.243 29.509 29.700 0.087 0.000 0.746 68 E HN 0.301 nan 8.360 nan 0.000 0.450 69 E N 0.361 120.552 120.200 -0.015 0.000 2.106 69 E HA -0.172 4.178 4.350 0.000 0.000 0.192 69 E C 2.153 178.685 176.600 -0.113 0.000 0.984 69 E CA 1.050 57.432 56.400 -0.030 0.000 0.806 69 E CB 0.020 29.690 29.700 -0.051 0.000 0.750 69 E HN 0.224 nan 8.360 nan 0.000 0.458 70 K N 0.202 120.410 120.400 -0.320 0.000 2.057 70 K HA -0.159 4.161 4.320 0.000 0.000 0.207 70 K C 1.871 178.360 176.600 -0.186 0.000 1.049 70 K CA 1.488 57.474 56.287 -0.501 0.000 0.931 70 K CB -0.221 31.792 32.500 -0.811 0.000 0.714 70 K HN 0.228 nan 8.250 nan 0.000 0.440 71 W N 1.852 123.136 121.300 -0.027 0.000 2.358 71 W HA -0.170 4.491 4.660 0.001 0.000 0.303 71 W C 1.727 178.320 176.519 0.123 0.000 1.208 71 W CA 0.381 57.748 57.345 0.038 0.000 1.274 71 W CB -0.144 29.322 29.460 0.009 0.000 1.138 71 W HN 0.083 nan 8.180 nan 0.000 0.515 72 D N -0.165 120.440 120.400 0.343 0.000 2.264 72 D HA -0.074 4.566 4.640 0.000 0.000 0.208 72 D C 1.809 178.318 176.300 0.349 0.000 0.966 72 D CA 1.149 55.348 54.000 0.332 0.000 0.864 72 D CB -0.279 40.650 40.800 0.215 0.000 0.933 72 D HN 0.229 nan 8.370 nan 0.000 0.499 73 L N -0.121 121.278 121.223 0.294 0.000 2.693 73 L HA 0.314 4.654 4.340 0.000 0.000 0.235 73 L C 0.774 177.861 176.870 0.362 0.000 1.127 73 L CA -0.361 54.651 54.840 0.288 0.000 0.914 73 L CB 0.255 42.504 42.059 0.315 0.000 1.193 73 L HN -0.164 nan 8.230 nan 0.000 0.502 74 A N 1.615 124.694 122.820 0.431 0.000 2.498 74 A HA 0.258 4.578 4.320 0.000 0.000 0.239 74 A C 0.565 178.394 177.584 0.408 0.000 1.068 74 A CA -0.331 51.952 52.037 0.411 0.000 0.766 74 A CB -0.152 19.089 19.000 0.401 0.000 1.003 74 A HN 0.344 nan 8.150 nan 0.000 0.497 75 I N 0.192 120.914 120.570 0.252 0.000 3.194 75 I HA 0.214 4.384 4.170 0.000 0.000 0.283 75 I C 1.571 177.772 176.117 0.140 0.000 1.199 75 I CA -0.226 61.144 61.300 0.117 0.000 1.328 75 I CB 0.486 38.389 38.000 -0.161 0.000 1.404 75 I HN 0.915 nan 8.210 nan 0.000 0.618 76 R N 2.688 123.227 120.500 0.066 0.000 2.193 76 R HA -0.056 4.284 4.340 0.000 0.000 0.229 76 R C 1.705 177.981 176.300 -0.040 0.000 1.110 76 R CA 1.292 57.415 56.100 0.039 0.000 0.988 76 R CB -0.618 29.698 30.300 0.027 0.000 0.871 76 R HN 0.825 nan 8.270 nan 0.000 0.458 77 A N 0.430 123.164 122.820 -0.144 0.000 2.019 77 A HA -0.106 4.214 4.320 0.000 0.000 0.219 77 A C 1.050 178.377 177.584 -0.429 0.000 1.164 77 A CA 0.876 52.718 52.037 -0.324 0.000 0.644 77 A CB -0.398 18.308 19.000 -0.491 0.000 0.805 77 A HN 0.537 nan 8.150 nan 0.000 0.449 78 Y N -1.957 118.363 120.300 0.033 0.000 2.498 78 Y HA 0.267 4.817 4.550 0.001 0.000 0.259 78 Y C 0.690 176.713 175.900 0.205 0.000 1.086 78 Y CA 0.001 58.188 58.100 0.144 0.000 1.287 78 Y CB 0.543 39.094 38.460 0.152 0.000 1.146 78 Y HN 0.309 nan 8.280 nan 0.000 0.523 79 N N 0.425 119.255 118.700 0.216 0.000 2.549 79 N HA 0.138 4.878 4.740 0.000 0.000 0.281 79 N C 0.038 175.523 175.510 -0.042 0.000 1.084 79 N CA -0.151 52.934 53.050 0.058 0.000 0.862 79 N CB 1.190 39.668 38.487 -0.016 0.000 1.333 79 N HN 0.003 nan 8.380 nan 0.000 0.523 80 K N 1.379 121.747 120.400 -0.054 0.000 2.280 80 K HA -0.071 4.249 4.320 0.000 0.000 0.202 80 K C 0.571 177.143 176.600 -0.045 0.000 1.047 80 K CA 1.102 57.362 56.287 -0.044 0.000 0.942 80 K CB 0.368 32.840 32.500 -0.048 0.000 0.739 80 K HN 0.623 nan 8.250 nan 0.000 0.457 81 E N -0.502 119.632 120.200 -0.109 0.000 2.347 81 E HA -0.106 4.244 4.350 0.000 0.000 0.196 81 E C 0.033 176.694 176.600 0.103 0.000 1.008 81 E CA 0.627 56.995 56.400 -0.055 0.000 0.852 81 E CB 0.029 29.659 29.700 -0.116 0.000 0.783 81 E HN 0.485 nan 8.360 nan 0.000 0.505 82 H N 0.804 119.902 119.070 0.048 0.000 2.483 82 H HA 0.152 4.708 4.556 0.000 0.000 0.224 82 H C 0.841 176.188 175.328 0.030 0.000 1.690 82 H CA -0.729 55.349 56.048 0.050 0.000 1.217 82 H CB 0.472 30.279 29.762 0.076 0.000 1.619 82 H HN -0.002 nan 8.280 nan 0.000 0.528 83 Q N 0.536 120.412 119.800 0.126 0.000 2.226 83 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 83 Q C 0.846 176.876 176.000 0.050 0.000 0.975 83 Q CA 1.058 56.900 55.803 0.065 0.000 0.866 83 Q CB 0.198 28.961 28.738 0.041 0.000 0.915 83 Q HN 0.676 nan 8.270 nan 0.000 0.440 84 D N 0.420 120.852 120.400 0.054 0.000 2.347 84 D HA -0.042 4.598 4.640 0.000 0.000 0.213 84 D C 0.116 176.432 176.300 0.027 0.000 0.985 84 D CA 0.423 54.441 54.000 0.030 0.000 0.879 84 D CB 0.164 40.976 40.800 0.021 0.000 0.919 84 D HN 0.314 nan 8.370 nan 0.000 0.526 85 Q N 0.923 120.749 119.800 0.044 0.000 2.566 85 Q HA 0.189 4.530 4.340 0.000 0.000 0.221 85 Q C 0.820 176.832 176.000 0.020 0.000 1.195 85 Q CA -0.276 55.548 55.803 0.036 0.000 0.967 85 Q CB 1.507 30.280 28.738 0.059 0.000 1.337 85 Q HN -0.022 nan 8.270 nan 0.000 0.553 86 V N 1.655 121.574 119.914 0.007 0.000 2.575 86 V HA -0.090 4.030 4.120 0.000 0.000 0.242 86 V C 1.773 177.866 176.094 -0.003 0.000 1.045 86 V CA 1.340 63.633 62.300 -0.012 0.000 1.065 86 V CB 0.017 31.835 31.823 -0.007 0.000 0.717 86 V HN 0.576 nan 8.190 nan 0.000 0.467 87 R N 0.116 120.637 120.500 0.034 0.000 2.121 87 R HA 0.426 4.767 4.340 0.000 0.000 0.206 87 R C 0.964 177.345 176.300 0.136 0.000 1.094 87 R CA 0.684 56.840 56.100 0.093 0.000 1.055 87 R CB 0.060 30.394 30.300 0.057 0.000 0.964 87 R HN 0.397 nan 8.270 nan 0.000 0.473 88 A N 1.065 123.916 122.820 0.051 0.000 2.309 88 A HA 0.634 4.954 4.320 0.000 0.000 0.298 88 A C 0.219 177.795 177.584 -0.014 0.000 1.165 88 A CA 0.359 52.378 52.037 -0.029 0.000 0.821 88 A CB 0.730 19.681 19.000 -0.081 0.000 1.102 88 A HN 0.443 nan 8.150 nan 0.000 0.500 89 G N -0.019 108.729 108.800 -0.086 0.000 2.315 89 G HA2 0.206 4.166 3.960 0.000 0.000 0.296 89 G HA3 0.206 4.166 3.960 0.000 0.000 0.296 89 G C -1.240 173.863 174.900 0.337 0.000 1.289 89 G CA -0.672 44.491 45.100 0.105 0.000 0.996 89 G HN 1.023 nan 8.290 nan 0.000 0.487 90 Y N 0.254 120.782 120.300 0.380 0.000 2.308 90 Y HA 0.664 5.214 4.550 -0.000 0.000 0.329 90 Y C -0.479 175.606 175.900 0.310 0.000 1.111 90 Y CA -0.187 58.156 58.100 0.405 0.000 1.179 90 Y CB 1.110 39.725 38.460 0.259 0.000 1.201 90 Y HN 0.443 nan 8.280 nan 0.000 0.483 91 Y N 5.992 126.158 120.300 -0.223 0.000 2.402 91 Y HA 0.343 4.893 4.550 0.001 0.000 0.332 91 Y C -0.824 174.815 175.900 -0.435 0.000 0.960 91 Y CA -1.325 56.651 58.100 -0.206 0.000 1.228 91 Y CB 0.343 38.757 38.460 -0.076 0.000 1.120 91 Y HN 0.423 nan 8.280 nan 0.000 0.491 92 L N 2.561 123.295 121.223 -0.815 0.000 2.417 92 L HA 0.350 4.690 4.340 0.000 0.000 0.268 92 L C 0.807 177.445 176.870 -0.386 0.000 1.158 92 L CA 0.008 54.509 54.840 -0.565 0.000 0.819 92 L CB 0.726 42.289 42.059 -0.826 0.000 1.112 92 L HN 0.671 nan 8.230 nan 0.000 0.458 93 S N 2.110 117.693 115.700 -0.195 0.000 2.624 93 S HA 0.636 5.106 4.470 0.000 0.000 0.263 93 S C -0.151 174.398 174.600 -0.086 0.000 1.287 93 S CA -0.595 57.539 58.200 -0.110 0.000 0.990 93 S CB 0.609 63.751 63.200 -0.097 0.000 0.950 93 S HN 0.405 nan 8.310 nan 0.000 0.561 94 I N 1.391 121.947 120.570 -0.023 0.000 2.563 94 I HA 0.315 4.486 4.170 0.000 0.000 0.276 94 I C -2.724 173.385 176.117 -0.013 0.000 1.074 94 I CA -2.314 58.992 61.300 0.010 0.000 1.124 94 I CB 1.476 39.517 38.000 0.068 0.000 1.225 94 I HN 0.387 nan 8.210 nan 0.000 0.482 95 P HA 0.012 nan 4.420 nan 0.000 0.263 95 P C 1.094 178.372 177.300 -0.036 0.000 1.175 95 P CA 1.052 64.122 63.100 -0.050 0.000 0.761 95 P CB 0.632 32.304 31.700 -0.046 0.000 0.794 96 G N 2.440 111.207 108.800 -0.056 0.000 2.253 96 G HA2 -0.261 3.699 3.960 0.000 0.000 0.251 96 G HA3 -0.261 3.699 3.960 0.000 0.000 0.251 96 G C 1.002 175.885 174.900 -0.028 0.000 0.998 96 G CA 0.358 45.434 45.100 -0.041 0.000 0.621 96 G HN 0.525 nan 8.290 nan 0.000 0.524 97 K N -0.715 119.674 120.400 -0.017 0.000 2.567 97 K HA 0.227 4.547 4.320 0.000 0.000 0.199 97 K C 0.641 177.253 176.600 0.021 0.000 1.412 97 K CA 0.615 56.906 56.287 0.006 0.000 1.020 97 K CB 0.927 33.440 32.500 0.022 0.000 1.487 97 K HN 0.369 nan 8.250 nan 0.000 0.531 98 K N 0.790 121.201 120.400 0.018 0.000 2.545 98 K HA 0.491 4.811 4.320 0.000 0.000 0.252 98 K C 0.033 176.635 176.600 0.005 0.000 0.948 98 K CA -0.087 56.226 56.287 0.043 0.000 0.827 98 K CB 1.823 34.367 32.500 0.073 0.000 1.128 98 K HN -0.033 nan 8.250 nan 0.000 0.429 99 A N 4.104 126.940 122.820 0.027 0.000 1.903 99 A HA 0.061 4.381 4.320 0.000 0.000 0.213 99 A C 0.638 178.208 177.584 -0.024 0.000 1.185 99 A CA 0.397 52.420 52.037 -0.022 0.000 0.628 99 A CB 0.021 19.040 19.000 0.032 0.000 0.830 99 A HN 0.464 nan 8.150 nan 0.000 0.446 100 V N 1.586 121.490 119.914 -0.018 0.000 2.843 100 V HA 0.313 4.433 4.120 0.000 0.000 0.305 100 V C -0.111 175.878 176.094 -0.175 0.000 1.065 100 V CA 0.335 62.516 62.300 -0.198 0.000 1.116 100 V CB 0.835 32.470 31.823 -0.313 0.000 0.968 100 V HN 0.727 nan 8.190 nan 0.000 0.487 101 E N 4.533 124.586 120.200 -0.245 0.000 2.390 101 E HA 0.783 5.133 4.350 0.000 0.000 0.277 101 E C -1.298 175.115 176.600 -0.311 0.000 0.939 101 E CA -0.744 55.529 56.400 -0.213 0.000 0.769 101 E CB 2.282 31.924 29.700 -0.097 0.000 1.251 101 E HN 0.756 nan 8.360 nan 0.000 0.450 102 S N 0.907 116.358 115.700 -0.415 0.000 2.636 102 S HA 0.679 5.150 4.470 0.000 0.000 0.268 102 S C -1.594 172.726 174.600 -0.468 0.000 1.159 102 S CA -1.005 56.988 58.200 -0.345 0.000 0.815 102 S CB 1.292 64.294 63.200 -0.329 0.000 1.130 102 S HN 0.600 nan 8.310 nan 0.000 0.471 103 F N 1.030 120.844 119.950 -0.227 0.000 2.539 103 F HA 0.717 5.244 4.527 0.001 0.000 0.318 103 F C -0.598 175.219 175.800 0.028 0.000 1.135 103 F CA -0.782 57.192 58.000 -0.045 0.000 0.915 103 F CB 1.533 40.713 39.000 0.301 0.000 1.176 103 F HN 1.064 nan 8.300 nan 0.000 0.440 104 C N 7.958 126.938 119.300 -0.532 0.000 2.417 104 C HA 0.866 5.326 4.460 0.000 0.000 0.324 104 C C -1.361 173.304 174.990 -0.542 0.000 1.240 104 C CA -0.403 58.369 59.018 -0.411 0.000 1.632 104 C CB -0.087 27.495 27.740 -0.263 0.000 2.241 104 C HN 0.841 nan 8.230 nan 0.000 0.499 105 Y N 4.268 124.312 120.300 -0.427 0.000 2.553 105 Y HA 0.814 5.364 4.550 0.000 0.000 0.347 105 Y C -1.106 174.747 175.900 -0.078 0.000 1.019 105 Y CA -1.437 56.443 58.100 -0.366 0.000 1.032 105 Y CB 0.451 38.634 38.460 -0.462 0.000 1.284 105 Y HN 0.622 nan 8.280 nan 0.000 0.466 106 L N 1.204 122.432 121.223 0.007 0.000 2.491 106 L HA 0.448 4.788 4.340 0.000 0.000 0.264 106 L C 0.172 176.826 176.870 -0.361 0.000 1.053 106 L CA -1.563 53.252 54.840 -0.042 0.000 0.858 106 L CB 0.557 42.644 42.059 0.046 0.000 1.519 106 L HN 0.726 nan 8.230 nan 0.000 0.508 107 N N 1.289 119.587 118.700 -0.669 0.000 2.301 107 N HA -0.049 4.692 4.740 0.000 0.000 0.267 107 N C -1.947 173.111 175.510 -0.753 0.000 1.304 107 N CA -0.728 51.650 53.050 -1.120 0.000 0.851 107 N CB 1.021 38.648 38.487 -1.433 0.000 1.070 107 N HN 0.247 nan 8.380 nan 0.000 0.483 108 P HA -0.058 nan 4.420 nan 0.000 0.221 108 P C 0.465 177.767 177.300 0.003 0.000 1.145 108 P CA 0.919 63.921 63.100 -0.163 0.000 0.795 108 P CB 0.288 31.938 31.700 -0.083 0.000 0.775 109 N N -1.368 117.332 118.700 -0.000 0.000 2.515 109 N HA -0.023 4.717 4.740 0.000 0.000 0.185 109 N C -0.015 175.645 175.510 0.251 0.000 1.109 109 N CA 0.501 53.634 53.050 0.137 0.000 0.903 109 N CB -0.358 38.239 38.487 0.183 0.000 0.969 109 N HN 0.115 nan 8.380 nan 0.000 0.450 110 F N 2.052 121.996 119.950 -0.010 0.000 2.651 110 F HA 0.129 4.657 4.527 0.001 0.000 0.347 110 F C 1.328 177.141 175.800 0.022 0.000 1.284 110 F CA -0.969 56.969 58.000 -0.104 0.000 1.175 110 F CB -1.304 37.615 39.000 -0.135 0.000 1.542 110 F HN -0.209 nan 8.300 nan 0.000 0.661 111 T N -0.706 114.008 114.554 0.267 0.000 2.897 111 T HA 0.368 4.718 4.350 0.000 0.000 0.278 111 T C -1.767 173.028 174.700 0.159 0.000 0.981 111 T CA -2.102 60.111 62.100 0.189 0.000 0.973 111 T CB 1.777 70.745 68.868 0.166 0.000 1.092 111 T HN 0.000 nan 8.240 nan 0.000 0.543 112 P HA -0.079 nan 4.420 nan 0.000 0.219 112 P C 0.843 178.190 177.300 0.077 0.000 1.146 112 P CA 1.092 64.241 63.100 0.083 0.000 0.808 112 P CB -0.090 31.651 31.700 0.067 0.000 0.779 113 D N -3.597 116.856 120.400 0.088 0.000 2.339 113 D HA -0.088 4.552 4.640 0.000 0.000 0.217 113 D C 0.671 177.020 176.300 0.082 0.000 1.050 113 D CA 0.006 54.045 54.000 0.065 0.000 0.856 113 D CB -1.262 39.565 40.800 0.045 0.000 0.922 113 D HN 0.212 nan 8.370 nan 0.000 0.518 114 H N 1.412 120.500 119.070 0.030 0.000 2.848 114 H HA 0.062 4.618 4.556 0.000 0.000 0.341 114 H C -1.570 173.736 175.328 -0.036 0.000 1.060 114 H CA -1.052 55.013 56.048 0.027 0.000 1.444 114 H CB 1.639 31.454 29.762 0.088 0.000 1.446 114 H HN -0.181 nan 8.280 nan 0.000 0.583 115 P HA -0.131 nan 4.420 nan 0.000 0.218 115 P C 1.367 178.642 177.300 -0.041 0.000 1.148 115 P CA 1.178 64.223 63.100 -0.092 0.000 0.822 115 P CB 0.360 31.962 31.700 -0.164 0.000 0.784 116 R N -1.111 119.430 120.500 0.068 0.000 2.153 116 R HA 0.085 4.425 4.340 0.000 0.000 0.218 116 R C 2.069 178.175 176.300 -0.324 0.000 1.072 116 R CA 0.725 56.638 56.100 -0.311 0.000 0.990 116 R CB -1.012 28.801 30.300 -0.812 0.000 0.889 116 R HN 0.260 nan 8.270 nan 0.000 0.452 117 I N 1.211 121.696 120.570 -0.140 0.000 2.286 117 I HA -0.174 3.996 4.170 0.000 0.000 0.245 117 I C 2.277 178.354 176.117 -0.067 0.000 1.104 117 I CA 1.082 62.314 61.300 -0.115 0.000 1.397 117 I CB -0.890 37.091 38.000 -0.031 0.000 1.072 117 I HN 0.104 nan 8.210 nan 0.000 0.417 118 Q N 0.726 120.507 119.800 -0.033 0.000 2.135 118 Q HA -0.115 4.226 4.340 0.000 0.000 0.204 118 Q C 2.245 178.212 176.000 -0.056 0.000 0.981 118 Q CA 1.806 57.589 55.803 -0.032 0.000 0.856 118 Q CB -0.324 28.401 28.738 -0.023 0.000 0.902 118 Q HN 0.521 nan 8.270 nan 0.000 0.425 119 A N 0.660 123.427 122.820 -0.090 0.000 2.206 119 A HA -0.062 4.258 4.320 0.000 0.000 0.211 119 A C 0.477 177.996 177.584 -0.107 0.000 1.158 119 A CA 0.372 52.350 52.037 -0.099 0.000 0.761 119 A CB -0.127 18.797 19.000 -0.127 0.000 0.801 119 A HN 0.388 nan 8.150 nan 0.000 0.473 120 K N 0.263 120.592 120.400 -0.118 0.000 3.150 120 K HA -0.117 4.203 4.320 0.000 0.000 0.267 120 K C -0.687 175.835 176.600 -0.130 0.000 1.028 120 K CA 0.782 57.008 56.287 -0.101 0.000 0.753 120 K CB -2.480 29.986 32.500 -0.057 0.000 1.288 120 K HN 0.485 nan 8.250 nan 0.000 0.473 121 T N 2.164 116.577 114.554 -0.234 0.000 2.870 121 T HA 0.205 4.556 4.350 0.000 0.000 0.300 121 T C -2.123 172.488 174.700 -0.149 0.000 0.989 121 T CA -1.109 60.806 62.100 -0.308 0.000 1.139 121 T CB 0.756 69.226 68.868 -0.664 0.000 0.920 121 T HN -0.002 nan 8.240 nan 0.000 0.537 122 P HA 0.016 nan 4.420 nan 0.000 0.266 122 P C 0.990 178.340 177.300 0.082 0.000 1.186 122 P CA 0.766 63.884 63.100 0.030 0.000 0.767 122 P CB 0.166 31.930 31.700 0.106 0.000 0.820 123 T N -1.662 112.916 114.554 0.040 0.000 6.412 123 T HA -0.261 4.089 4.350 0.000 0.000 0.279 123 T C 0.026 174.618 174.700 -0.179 0.000 2.177 123 T CA 1.065 63.146 62.100 -0.031 0.000 3.599 123 T CB -2.925 65.948 68.868 0.007 0.000 1.259 123 T HN 0.617 nan 8.240 nan 0.000 1.146 124 H N 1.779 120.742 119.070 -0.179 0.000 2.476 124 H HA 0.842 5.398 4.556 0.000 0.000 0.328 124 H C 0.165 175.363 175.328 -0.216 0.000 1.073 124 H CA -0.399 55.428 56.048 -0.368 0.000 1.229 124 H CB 1.245 30.580 29.762 -0.711 0.000 1.432 124 H HN 0.599 nan 8.280 nan 0.000 0.477 125 E N 1.288 121.497 120.200 0.015 0.000 2.413 125 E HA 0.354 4.704 4.350 0.000 0.000 0.277 125 E C -1.005 175.667 176.600 0.120 0.000 0.958 125 E CA -1.055 55.373 56.400 0.047 0.000 0.779 125 E CB 2.851 32.578 29.700 0.045 0.000 1.278 125 E HN 0.197 nan 8.360 nan 0.000 0.456 126 V N 2.909 122.874 119.914 0.085 0.000 2.455 126 V HA 0.090 4.210 4.120 0.000 0.000 0.273 126 V C 0.255 176.387 176.094 0.063 0.000 1.045 126 V CA -0.721 61.645 62.300 0.110 0.000 0.976 126 V CB 0.387 32.267 31.823 0.095 0.000 0.993 126 V HN 0.565 nan 8.190 nan 0.000 0.475 127 N N 2.784 121.520 118.700 0.060 0.000 2.374 127 N HA 0.157 4.897 4.740 0.000 0.000 0.241 127 N C -0.232 175.179 175.510 -0.164 0.000 1.262 127 N CA 0.006 52.987 53.050 -0.116 0.000 0.880 127 N CB 1.200 39.609 38.487 -0.131 0.000 1.105 127 N HN 0.651 nan 8.380 nan 0.000 0.438 128 V N -1.319 118.396 119.914 -0.331 0.000 2.628 128 V HA 0.768 4.888 4.120 0.000 0.000 0.306 128 V C -0.989 174.937 176.094 -0.279 0.000 1.045 128 V CA -0.923 61.282 62.300 -0.159 0.000 0.905 128 V CB 1.086 32.894 31.823 -0.025 0.000 0.997 128 V HN 0.574 nan 8.190 nan 0.000 0.436 129 W N 2.860 124.299 121.300 0.232 0.000 2.950 129 W HA 0.745 5.406 4.660 0.002 0.000 0.340 129 W C -2.228 174.382 176.519 0.151 0.000 1.139 129 W CA -1.665 55.810 57.345 0.216 0.000 1.188 129 W CB 1.671 31.210 29.460 0.132 0.000 1.426 129 W HN 0.510 nan 8.180 nan 0.000 0.531 130 P HA 0.018 nan 4.420 nan 0.000 0.274 130 P C -0.578 176.887 177.300 0.275 0.000 1.260 130 P CA -0.141 63.099 63.100 0.232 0.000 0.793 130 P CB 0.743 32.471 31.700 0.046 0.000 1.048 131 D N -0.488 120.059 120.400 0.245 0.000 2.458 131 D HA -0.062 4.578 4.640 0.000 0.000 0.243 131 D C 1.260 177.682 176.300 0.203 0.000 1.146 131 D CA 0.097 54.214 54.000 0.195 0.000 0.877 131 D CB 0.567 41.455 40.800 0.147 0.000 1.176 131 D HN 0.301 nan 8.370 nan 0.000 0.461 132 E N 1.930 122.217 120.200 0.145 0.000 2.110 132 E HA -0.179 4.171 4.350 0.000 0.000 0.193 132 E C 1.490 178.142 176.600 0.088 0.000 0.988 132 E CA 1.756 58.225 56.400 0.116 0.000 0.804 132 E CB -0.182 29.557 29.700 0.066 0.000 0.745 132 E HN 0.605 nan 8.360 nan 0.000 0.458 133 T N 0.362 114.953 114.554 0.062 0.000 2.833 133 T HA -0.087 4.263 4.350 0.000 0.000 0.269 133 T C 1.549 176.243 174.700 -0.009 0.000 1.054 133 T CA 1.472 63.588 62.100 0.026 0.000 1.135 133 T CB -0.119 68.762 68.868 0.020 0.000 0.869 133 T HN 0.201 nan 8.240 nan 0.000 0.466 134 K N 0.007 120.401 120.400 -0.011 0.000 2.228 134 K HA 0.022 4.342 4.320 0.000 0.000 0.202 134 K C 0.518 176.870 176.600 -0.414 0.000 1.051 134 K CA 0.749 56.935 56.287 -0.169 0.000 0.960 134 K CB 0.207 32.636 32.500 -0.118 0.000 0.743 134 K HN 0.411 nan 8.250 nan 0.000 0.458 135 H N 0.552 119.650 119.070 0.047 0.000 2.379 135 H HA 0.205 4.761 4.556 -0.000 0.000 0.229 135 H C -2.632 172.756 175.328 0.100 0.000 1.423 135 H CA -2.148 53.941 56.048 0.067 0.000 1.375 135 H CB 0.624 30.436 29.762 0.083 0.000 1.592 135 H HN 0.007 nan 8.280 nan 0.000 0.507 136 P HA -0.001 nan 4.420 nan 0.000 0.263 136 P C 1.281 178.643 177.300 0.104 0.000 1.195 136 P CA 1.177 64.326 63.100 0.083 0.000 0.762 136 P CB 0.663 32.383 31.700 0.034 0.000 0.799 137 G N 3.017 111.866 108.800 0.082 0.000 2.212 137 G HA2 -0.396 3.564 3.960 0.000 0.000 0.266 137 G HA3 -0.396 3.564 3.960 0.000 0.000 0.266 137 G C 0.670 175.629 174.900 0.098 0.000 0.978 137 G CA 0.310 45.450 45.100 0.067 0.000 0.632 137 G HN 0.489 nan 8.290 nan 0.000 0.537 138 F N 1.245 121.195 119.950 0.001 0.000 2.075 138 F HA -0.025 4.501 4.527 -0.002 0.000 0.297 138 F C 2.672 178.381 175.800 -0.151 0.000 1.113 138 F CA 2.729 60.716 58.000 -0.021 0.000 1.218 138 F CB -0.397 38.591 39.000 -0.019 0.000 0.984 138 F HN 0.349 nan 8.300 nan 0.000 0.472 139 Q N 0.114 119.641 119.800 -0.455 0.000 2.061 139 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 139 Q C 1.837 177.345 176.000 -0.821 0.000 0.984 139 Q CA 2.189 57.349 55.803 -1.071 0.000 0.846 139 Q CB -0.314 27.791 28.738 -1.055 0.000 0.902 139 Q HN 0.434 nan 8.270 nan 0.000 0.421 140 D N -0.161 119.984 120.400 -0.425 0.000 2.117 140 D HA -0.157 4.483 4.640 0.000 0.000 0.197 140 D C 1.622 177.793 176.300 -0.214 0.000 0.987 140 D CA 0.923 54.762 54.000 -0.268 0.000 0.829 140 D CB -0.427 40.293 40.800 -0.133 0.000 0.961 140 D HN 0.285 nan 8.370 nan 0.000 0.460 141 F N 1.945 121.739 119.950 -0.261 0.000 2.095 141 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 141 F C 2.238 177.919 175.800 -0.197 0.000 1.104 141 F CA 1.699 59.593 58.000 -0.177 0.000 1.232 141 F CB -0.242 38.676 39.000 -0.135 0.000 0.987 141 F HN -0.066 nan 8.300 nan 0.000 0.475 142 A N -0.064 122.451 122.820 -0.509 0.000 1.930 142 A HA -0.165 4.155 4.320 0.000 0.000 0.217 142 A C 2.122 179.550 177.584 -0.259 0.000 1.175 142 A CA 1.761 53.517 52.037 -0.470 0.000 0.627 142 A CB -0.817 17.689 19.000 -0.823 0.000 0.815 142 A HN 0.575 nan 8.150 nan 0.000 0.443 143 E N -1.028 118.948 120.200 -0.373 0.000 2.072 143 E HA -0.227 4.124 4.350 0.000 0.000 0.191 143 E C 2.226 178.748 176.600 -0.129 0.000 0.985 143 E CA 1.299 57.573 56.400 -0.210 0.000 0.801 143 E CB -0.114 29.452 29.700 -0.225 0.000 0.750 143 E HN 0.686 nan 8.360 nan 0.000 0.452 144 Q N 0.245 119.963 119.800 -0.137 0.000 2.119 144 Q HA -0.215 4.126 4.340 0.000 0.000 0.201 144 Q C 1.827 177.751 176.000 -0.127 0.000 0.972 144 Q CA 1.349 57.124 55.803 -0.046 0.000 0.847 144 Q CB -0.404 28.282 28.738 -0.087 0.000 0.903 144 Q HN 0.376 nan 8.270 nan 0.000 0.433 145 Y N -0.394 119.658 120.300 -0.413 0.000 2.224 145 Y HA -0.276 4.274 4.550 -0.001 0.000 0.289 145 Y C 1.893 177.659 175.900 -0.224 0.000 1.146 145 Y CA 1.867 59.752 58.100 -0.357 0.000 1.182 145 Y CB -0.684 37.502 38.460 -0.457 0.000 0.983 145 Y HN 0.314 nan 8.280 nan 0.000 0.524 146 Y N -0.854 119.164 120.300 -0.471 0.000 2.114 146 Y HA -0.333 4.217 4.550 -0.001 0.000 0.282 146 Y C 1.895 177.355 175.900 -0.733 0.000 1.165 146 Y CA 2.272 59.959 58.100 -0.687 0.000 1.148 146 Y CB -0.844 37.222 38.460 -0.657 0.000 0.972 146 Y HN 0.219 nan 8.280 nan 0.000 0.504 147 W N 0.151 121.435 121.300 -0.028 0.000 2.436 147 W HA -0.123 4.536 4.660 -0.002 0.000 0.284 147 W C 2.026 178.470 176.519 -0.125 0.000 1.225 147 W CA 0.509 57.815 57.345 -0.066 0.000 1.271 147 W CB -0.188 29.227 29.460 -0.074 0.000 1.114 147 W HN 0.032 nan 8.180 nan 0.000 0.559 148 D N -0.081 120.284 120.400 -0.059 0.000 2.117 148 D HA -0.172 4.469 4.640 0.000 0.000 0.198 148 D C 2.241 178.385 176.300 -0.260 0.000 0.982 148 D CA 1.248 55.187 54.000 -0.101 0.000 0.828 148 D CB -0.867 39.879 40.800 -0.090 0.000 0.967 148 D HN 0.019 nan 8.370 nan 0.000 0.464 149 V N 0.118 119.623 119.914 -0.682 0.000 2.719 149 V HA -0.130 3.990 4.120 0.000 0.000 0.252 149 V C 1.891 177.560 176.094 -0.709 0.000 1.065 149 V CA 0.847 62.621 62.300 -0.876 0.000 1.086 149 V CB -0.395 30.608 31.823 -1.367 0.000 0.700 149 V HN 0.041 nan 8.190 nan 0.000 0.467 150 F N 1.734 121.273 119.950 -0.686 0.000 2.102 150 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 150 F C 2.146 178.011 175.800 0.109 0.000 1.105 150 F CA 2.026 59.953 58.000 -0.121 0.000 1.239 150 F CB -0.854 38.157 39.000 0.017 0.000 0.991 150 F HN 0.206 nan 8.300 nan 0.000 0.474 151 G N 0.487 109.477 108.800 0.316 0.000 2.421 151 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 151 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 151 G C 1.582 176.608 174.900 0.210 0.000 1.171 151 G CA 0.974 46.255 45.100 0.301 0.000 0.775 151 G HN 0.435 nan 8.290 nan 0.000 0.543 152 L N 1.224 122.530 121.223 0.139 0.000 2.046 152 L HA -0.011 4.329 4.340 0.000 0.000 0.208 152 L C 2.830 179.664 176.870 -0.061 0.000 1.077 152 L CA 2.494 57.393 54.840 0.099 0.000 0.747 152 L CB -0.748 41.297 42.059 -0.024 0.000 0.896 152 L HN 0.165 nan 8.230 nan 0.000 0.432 153 S N -0.771 114.879 115.700 -0.084 0.000 2.382 153 S HA -0.161 4.309 4.470 0.000 0.000 0.228 153 S C 1.985 176.506 174.600 -0.132 0.000 1.027 153 S CA 1.372 59.506 58.200 -0.110 0.000 0.991 153 S CB -0.368 62.810 63.200 -0.036 0.000 0.823 153 S HN 0.587 nan 8.310 nan 0.000 0.469 154 S N 1.703 117.381 115.700 -0.037 0.000 2.356 154 S HA -0.069 4.401 4.470 0.000 0.000 0.223 154 S C 2.296 176.874 174.600 -0.036 0.000 1.032 154 S CA 1.026 59.237 58.200 0.017 0.000 1.005 154 S CB -0.540 62.701 63.200 0.069 0.000 0.867 154 S HN 0.618 nan 8.310 nan 0.000 0.449 155 A N 1.489 124.217 122.820 -0.153 0.000 1.902 155 A HA -0.035 4.285 4.320 0.000 0.000 0.217 155 A C 2.118 179.603 177.584 -0.164 0.000 1.181 155 A CA 1.236 53.084 52.037 -0.314 0.000 0.623 155 A CB -0.791 17.652 19.000 -0.927 0.000 0.818 155 A HN 0.458 nan 8.150 nan 0.000 0.443 156 L N -0.663 120.506 121.223 -0.089 0.000 2.083 156 L HA -0.181 4.160 4.340 0.000 0.000 0.209 156 L C 2.492 179.475 176.870 0.189 0.000 1.083 156 L CA 0.983 55.860 54.840 0.062 0.000 0.752 156 L CB -0.536 41.595 42.059 0.120 0.000 0.899 156 L HN 0.372 nan 8.230 nan 0.000 0.433 157 L N -0.473 120.819 121.223 0.115 0.000 2.141 157 L HA -0.198 4.142 4.340 0.000 0.000 0.209 157 L C 2.586 179.643 176.870 0.312 0.000 1.094 157 L CA 1.192 56.154 54.840 0.203 0.000 0.763 157 L CB -0.419 41.678 42.059 0.064 0.000 0.908 157 L HN 0.234 nan 8.230 nan 0.000 0.437 158 K N 0.049 120.553 120.400 0.174 0.000 2.057 158 K HA -0.116 4.204 4.320 0.000 0.000 0.207 158 K C 2.168 178.855 176.600 0.145 0.000 1.049 158 K CA 1.320 57.696 56.287 0.148 0.000 0.931 158 K CB -0.471 32.064 32.500 0.059 0.000 0.714 158 K HN 0.377 nan 8.250 nan 0.000 0.440 159 G N 0.268 109.123 108.800 0.092 0.000 2.418 159 G HA2 -0.253 3.708 3.960 0.000 0.000 0.217 159 G HA3 -0.253 3.708 3.960 0.000 0.000 0.217 159 G C 1.216 176.161 174.900 0.076 0.000 1.158 159 G CA 0.799 45.911 45.100 0.019 0.000 0.771 159 G HN 0.220 nan 8.290 nan 0.000 0.545 160 Y N 1.274 121.683 120.300 0.181 0.000 2.181 160 Y HA 0.032 4.581 4.550 -0.000 0.000 0.288 160 Y C 3.165 179.334 175.900 0.448 0.000 1.146 160 Y CA 0.979 59.261 58.100 0.304 0.000 1.164 160 Y CB -0.334 38.266 38.460 0.234 0.000 0.982 160 Y HN 0.267 nan 8.280 nan 0.000 0.515 161 A N 0.152 123.345 122.820 0.623 0.000 1.883 161 A HA -0.185 4.135 4.320 0.000 0.000 0.217 161 A C 2.236 179.899 177.584 0.132 0.000 1.186 161 A CA 1.785 54.025 52.037 0.338 0.000 0.624 161 A CB -1.157 17.992 19.000 0.248 0.000 0.822 161 A HN 0.469 nan 8.150 nan 0.000 0.444 162 L N -0.797 120.502 121.223 0.127 0.000 2.083 162 L HA -0.209 4.131 4.340 0.000 0.000 0.209 162 L C 3.063 179.976 176.870 0.071 0.000 1.083 162 L CA 1.050 55.924 54.840 0.057 0.000 0.752 162 L CB -0.585 41.499 42.059 0.041 0.000 0.899 162 L HN 0.450 nan 8.230 nan 0.000 0.433 163 A N -0.109 122.792 122.820 0.135 0.000 1.972 163 A HA -0.125 4.195 4.320 0.000 0.000 0.219 163 A C 2.086 179.806 177.584 0.227 0.000 1.169 163 A CA 1.320 53.466 52.037 0.182 0.000 0.635 163 A CB -0.547 18.592 19.000 0.232 0.000 0.810 163 A HN 0.420 nan 8.150 nan 0.000 0.446 164 L N -1.240 120.102 121.223 0.197 0.000 2.612 164 L HA 0.234 4.574 4.340 0.000 0.000 0.230 164 L C 1.523 178.353 176.870 -0.066 0.000 1.140 164 L CA 0.491 55.389 54.840 0.096 0.000 0.896 164 L CB -0.025 42.133 42.059 0.165 0.000 1.065 164 L HN 0.563 nan 8.230 nan 0.000 0.447 165 G N -0.368 108.390 108.800 -0.069 0.000 2.136 165 G HA2 -0.211 3.749 3.960 0.000 0.000 0.242 165 G HA3 -0.211 3.749 3.960 0.000 0.000 0.242 165 G C 0.244 175.014 174.900 -0.217 0.000 0.989 165 G CA -0.078 44.945 45.100 -0.129 0.000 0.682 165 G HN 0.172 nan 8.290 nan 0.000 0.522 166 K N 0.426 120.659 120.400 -0.278 0.000 2.245 166 K HA 0.585 4.905 4.320 0.000 0.000 0.234 166 K C 0.610 177.119 176.600 -0.153 0.000 1.021 166 K CA -0.542 55.532 56.287 -0.355 0.000 0.898 166 K CB 0.915 32.947 32.500 -0.779 0.000 1.163 166 K HN 0.516 nan 8.250 nan 0.000 0.459 167 E N -0.010 120.139 120.200 -0.084 0.000 2.390 167 E HA -0.016 4.334 4.350 0.000 0.000 0.261 167 E C 0.719 177.345 176.600 0.043 0.000 1.076 167 E CA 0.074 56.471 56.400 -0.005 0.000 0.905 167 E CB 0.436 30.144 29.700 0.014 0.000 0.984 167 E HN 0.585 nan 8.360 nan 0.000 0.427 168 E N 2.392 122.623 120.200 0.053 0.000 2.265 168 E HA -0.273 4.077 4.350 0.000 0.000 0.196 168 E C 0.418 177.090 176.600 0.121 0.000 0.996 168 E CA 1.480 57.932 56.400 0.087 0.000 0.832 168 E CB -0.390 29.350 29.700 0.067 0.000 0.756 168 E HN 0.652 nan 8.360 nan 0.000 0.491 169 N N -0.366 118.395 118.700 0.102 0.000 2.370 169 N HA 0.072 4.813 4.740 0.000 0.000 0.198 169 N C 0.595 176.170 175.510 0.108 0.000 1.156 169 N CA -0.212 52.900 53.050 0.103 0.000 0.839 169 N CB -0.070 38.452 38.487 0.058 0.000 0.989 169 N HN 0.124 nan 8.380 nan 0.000 0.468 170 F N 0.545 120.454 119.950 -0.069 0.000 2.091 170 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 170 F C 1.099 176.823 175.800 -0.127 0.000 1.103 170 F CA 1.743 59.624 58.000 -0.198 0.000 1.228 170 F CB 0.022 38.763 39.000 -0.431 0.000 0.984 170 F HN 0.006 nan 8.300 nan 0.000 0.477 171 F N -0.428 119.681 119.950 0.264 0.000 2.317 171 F HA 0.255 4.783 4.527 0.000 0.000 0.290 171 F C 2.452 178.356 175.800 0.173 0.000 1.075 171 F CA 0.708 58.823 58.000 0.192 0.000 1.380 171 F CB -1.502 37.611 39.000 0.188 0.000 1.093 171 F HN -0.035 nan 8.300 nan 0.000 0.524 172 A N 1.342 124.361 122.820 0.332 0.000 1.978 172 A HA -0.219 4.101 4.320 0.000 0.000 0.220 172 A C 2.314 180.025 177.584 0.210 0.000 1.170 172 A CA 1.786 53.985 52.037 0.271 0.000 0.636 172 A CB -0.908 18.218 19.000 0.211 0.000 0.810 172 A HN 0.470 nan 8.150 nan 0.000 0.448 173 R N -1.249 119.300 120.500 0.082 0.000 2.241 173 R HA -0.127 4.213 4.340 0.000 0.000 0.224 173 R C 0.869 177.084 176.300 -0.141 0.000 1.101 173 R CA 1.651 57.709 56.100 -0.069 0.000 0.995 173 R CB -0.638 29.537 30.300 -0.207 0.000 0.870 173 R HN 0.665 nan 8.270 nan 0.000 0.463 174 H N -0.855 118.294 119.070 0.131 0.000 2.586 174 H HA 0.106 4.663 4.556 0.000 0.000 0.273 174 H C -0.646 174.819 175.328 0.228 0.000 0.997 174 H CA -0.123 56.008 56.048 0.139 0.000 1.177 174 H CB 0.321 30.143 29.762 0.099 0.000 1.471 174 H HN 0.088 nan 8.280 nan 0.000 0.538 175 F N 2.706 122.751 119.950 0.158 0.000 2.363 175 F HA 0.338 4.865 4.527 -0.000 0.000 0.366 175 F C -0.571 175.414 175.800 0.309 0.000 1.083 175 F CA -0.944 57.142 58.000 0.143 0.000 1.176 175 F CB 0.201 39.198 39.000 -0.004 0.000 1.432 175 F HN -0.280 nan 8.300 nan 0.000 0.482 176 K N 6.327 126.831 120.400 0.173 0.000 2.316 176 K HA 0.402 4.722 4.320 0.000 0.000 0.251 176 K C -2.153 174.518 176.600 0.119 0.000 0.934 176 K CA -1.896 54.505 56.287 0.190 0.000 0.802 176 K CB 2.006 34.595 32.500 0.148 0.000 1.171 176 K HN 0.108 nan 8.250 nan 0.000 0.426 177 P HA -0.186 nan 4.420 nan 0.000 0.216 177 P C 0.147 177.464 177.300 0.029 0.000 1.150 177 P CA 1.301 64.273 63.100 -0.212 0.000 0.843 177 P CB 0.271 31.657 31.700 -0.523 0.000 0.787 178 D N -1.059 119.382 120.400 0.068 0.000 2.312 178 D HA -0.091 4.549 4.640 0.000 0.000 0.211 178 D C 0.734 177.258 176.300 0.373 0.000 0.964 178 D CA 1.251 55.361 54.000 0.184 0.000 0.877 178 D CB -0.250 40.625 40.800 0.126 0.000 0.924 178 D HN 0.395 nan 8.370 nan 0.000 0.515 179 D N -2.230 118.373 120.400 0.339 0.000 2.530 179 D HA -0.019 4.621 4.640 0.000 0.000 0.253 179 D C 0.335 176.895 176.300 0.434 0.000 1.338 179 D CA -0.276 54.026 54.000 0.503 0.000 0.806 179 D CB -0.581 40.486 40.800 0.445 0.000 1.160 179 D HN -0.210 nan 8.370 nan 0.000 0.514 180 T N 0.642 115.359 114.554 0.270 0.000 2.946 180 T HA 0.118 4.468 4.350 0.000 0.000 0.311 180 T C 0.952 175.796 174.700 0.239 0.000 1.063 180 T CA -0.038 62.214 62.100 0.253 0.000 1.139 180 T CB 0.382 69.399 68.868 0.248 0.000 0.994 180 T HN 0.197 nan 8.240 nan 0.000 0.547 181 L N 3.747 125.105 121.223 0.224 0.000 2.629 181 L HA 0.340 4.680 4.340 0.000 0.000 0.230 181 L C 1.558 178.497 176.870 0.115 0.000 1.151 181 L CA -0.512 54.448 54.840 0.199 0.000 0.924 181 L CB -0.665 41.492 42.059 0.164 0.000 1.137 181 L HN 0.723 nan 8.230 nan 0.000 0.457 182 A N 0.394 123.270 122.820 0.093 0.000 2.466 182 A HA 0.376 4.696 4.320 0.000 0.000 0.238 182 A C 0.512 178.085 177.584 -0.019 0.000 1.074 182 A CA 0.249 52.227 52.037 -0.097 0.000 0.774 182 A CB 0.200 19.033 19.000 -0.278 0.000 1.015 182 A HN 0.349 nan 8.150 nan 0.000 0.498 183 S N -0.055 115.555 115.700 -0.151 0.000 2.569 183 S HA 0.682 5.152 4.470 0.000 0.000 0.280 183 S C -0.868 173.696 174.600 -0.060 0.000 1.111 183 S CA -0.737 57.457 58.200 -0.011 0.000 0.887 183 S CB 1.454 64.682 63.200 0.047 0.000 1.095 183 S HN 0.845 nan 8.310 nan 0.000 0.476 184 V N 1.849 121.670 119.914 -0.155 0.000 2.483 184 V HA 0.624 4.745 4.120 0.000 0.000 0.295 184 V C -0.657 175.325 176.094 -0.186 0.000 1.035 184 V CA -0.598 61.589 62.300 -0.189 0.000 0.896 184 V CB 1.569 33.097 31.823 -0.491 0.000 0.986 184 V HN 0.836 nan 8.190 nan 0.000 0.447 185 V N 6.014 125.906 119.914 -0.036 0.000 2.444 185 V HA 0.436 4.556 4.120 0.000 0.000 0.294 185 V C -0.305 175.850 176.094 0.102 0.000 1.022 185 V CA -0.519 61.777 62.300 -0.007 0.000 0.850 185 V CB 1.720 33.533 31.823 -0.017 0.000 0.992 185 V HN 0.653 nan 8.190 nan 0.000 0.426 186 L N 6.287 127.639 121.223 0.215 0.000 2.315 186 L HA 0.529 4.869 4.340 0.000 0.000 0.278 186 L C -0.392 176.688 176.870 0.349 0.000 1.088 186 L CA -0.037 55.003 54.840 0.333 0.000 0.899 186 L CB 0.283 42.594 42.059 0.422 0.000 1.277 186 L HN 0.492 nan 8.230 nan 0.000 0.431 187 I N 3.292 123.988 120.570 0.211 0.000 2.331 187 I HA 0.329 4.499 4.170 0.000 0.000 0.292 187 I C 0.429 176.544 176.117 -0.004 0.000 0.998 187 I CA -0.326 60.982 61.300 0.013 0.000 1.267 187 I CB 1.306 39.252 38.000 -0.090 0.000 1.386 187 I HN 0.567 nan 8.210 nan 0.000 0.476 188 R N 6.205 126.510 120.500 -0.325 0.000 2.255 188 R HA 0.348 4.689 4.340 0.000 0.000 0.326 188 R C -1.765 174.381 176.300 -0.257 0.000 0.986 188 R CA -0.499 55.368 56.100 -0.389 0.000 0.847 188 R CB 0.733 30.552 30.300 -0.802 0.000 1.111 188 R HN 0.461 nan 8.270 nan 0.000 0.452 189 Y N 6.421 126.710 120.300 -0.019 0.000 2.369 189 Y HA 0.342 4.892 4.550 -0.000 0.000 0.337 189 Y C -1.859 174.084 175.900 0.071 0.000 0.961 189 Y CA -2.150 55.978 58.100 0.048 0.000 1.186 189 Y CB 1.604 40.109 38.460 0.075 0.000 1.139 189 Y HN 0.520 nan 8.280 nan 0.000 0.494 190 P HA 0.081 nan 4.420 nan 0.000 0.282 190 P C -1.295 176.163 177.300 0.264 0.000 1.259 190 P CA -0.509 62.691 63.100 0.167 0.000 0.826 190 P CB 1.467 33.196 31.700 0.049 0.000 1.064 191 Y N 2.159 122.532 120.300 0.122 0.000 2.336 191 Y HA 0.458 5.009 4.550 0.001 0.000 0.335 191 Y C -0.917 175.049 175.900 0.110 0.000 1.046 191 Y CA 0.004 58.190 58.100 0.144 0.000 1.198 191 Y CB 0.268 38.778 38.460 0.085 0.000 1.182 191 Y HN 0.162 nan 8.280 nan 0.000 0.502 192 L N 6.012 126.948 121.223 -0.478 0.000 2.408 192 L HA 0.356 4.696 4.340 0.000 0.000 0.268 192 L C -1.243 175.320 176.870 -0.513 0.000 0.986 192 L CA -0.867 53.707 54.840 -0.444 0.000 0.820 192 L CB 2.034 43.827 42.059 -0.444 0.000 1.303 192 L HN 0.563 nan 8.230 nan 0.000 0.411 193 D N 3.491 123.697 120.400 -0.323 0.000 2.443 193 D HA 0.391 5.032 4.640 0.000 0.000 0.281 193 D C -2.387 173.886 176.300 -0.045 0.000 1.210 193 D CA -0.816 53.090 54.000 -0.156 0.000 0.875 193 D CB 0.891 41.657 40.800 -0.057 0.000 1.125 193 D HN 0.263 nan 8.370 nan 0.000 0.503 194 P HA 0.352 nan 4.420 nan 0.000 0.298 194 P C -1.358 175.951 177.300 0.016 0.000 1.334 194 P CA -0.707 62.398 63.100 0.009 0.000 0.942 194 P CB 1.272 32.985 31.700 0.021 0.000 1.162 195 Y N 3.787 124.079 120.300 -0.013 0.000 2.365 195 Y HA 0.244 4.793 4.550 -0.000 0.000 0.340 195 Y C -1.764 174.115 175.900 -0.035 0.000 1.016 195 Y CA -1.867 56.244 58.100 0.019 0.000 1.196 195 Y CB 0.636 39.208 38.460 0.187 0.000 1.167 195 Y HN 0.238 nan 8.280 nan 0.000 0.509 196 P HA 0.012 nan 4.420 nan 0.000 0.271 196 P C 0.019 177.342 177.300 0.038 0.000 1.220 196 P CA 0.051 63.155 63.100 0.007 0.000 0.768 196 P CB 1.194 32.861 31.700 -0.054 0.000 0.848 197 E N 2.881 123.067 120.200 -0.023 0.000 2.118 197 E HA -0.183 4.167 4.350 0.000 0.000 0.195 197 E C 1.895 178.458 176.600 -0.061 0.000 0.992 197 E CA 1.633 57.983 56.400 -0.083 0.000 0.804 197 E CB -0.715 28.937 29.700 -0.080 0.000 0.741 197 E HN 0.616 nan 8.360 nan 0.000 0.458 198 A N 1.294 124.098 122.820 -0.027 0.000 2.076 198 A HA -0.047 4.273 4.320 0.000 0.000 0.220 198 A C 2.222 179.812 177.584 0.010 0.000 1.160 198 A CA 1.628 53.658 52.037 -0.013 0.000 0.653 198 A CB -0.278 18.718 19.000 -0.006 0.000 0.801 198 A HN 0.232 nan 8.150 nan 0.000 0.455 199 A N -1.042 121.801 122.820 0.038 0.000 2.275 199 A HA 0.502 4.822 4.320 0.000 0.000 0.212 199 A C 0.515 178.174 177.584 0.125 0.000 1.201 199 A CA -0.078 52.025 52.037 0.110 0.000 0.843 199 A CB -0.222 18.863 19.000 0.141 0.000 0.873 199 A HN 0.398 nan 8.150 nan 0.000 0.492 200 I N 0.608 121.157 120.570 -0.036 0.000 2.389 200 I HA 0.274 4.444 4.170 0.000 0.000 0.288 200 I C -0.391 175.659 176.117 -0.113 0.000 0.999 200 I CA -0.542 60.641 61.300 -0.194 0.000 1.129 200 I CB 1.917 39.563 38.000 -0.591 0.000 1.288 200 I HN 0.048 nan 8.210 nan 0.000 0.444 201 K N 3.646 124.019 120.400 -0.046 0.000 2.106 201 K HA 0.686 5.006 4.320 0.000 0.000 0.246 201 K C -0.627 175.952 176.600 -0.035 0.000 0.987 201 K CA -0.713 55.558 56.287 -0.027 0.000 0.904 201 K CB 1.614 34.116 32.500 0.004 0.000 1.071 201 K HN 0.415 nan 8.250 nan 0.000 0.453 202 T N 1.044 115.581 114.554 -0.028 0.000 2.840 202 T HA 0.435 4.786 4.350 0.000 0.000 0.287 202 T C -0.562 174.133 174.700 -0.009 0.000 0.991 202 T CA -0.712 61.374 62.100 -0.023 0.000 0.964 202 T CB 1.517 70.366 68.868 -0.032 0.000 0.954 202 T HN 0.684 nan 8.240 nan 0.000 0.438 203 A N 2.174 124.988 122.820 -0.010 0.000 2.327 203 A HA 0.715 5.035 4.320 0.000 0.000 0.255 203 A C 1.776 179.358 177.584 -0.002 0.000 1.099 203 A CA 0.124 52.157 52.037 -0.006 0.000 0.801 203 A CB -0.230 18.736 19.000 -0.057 0.000 1.062 203 A HN 1.031 nan 8.150 nan 0.000 0.496 204 A N 0.264 123.091 122.820 0.012 0.000 1.940 204 A HA -0.152 4.168 4.320 0.000 0.000 0.219 204 A C 1.447 179.031 177.584 0.001 0.000 1.176 204 A CA 2.129 54.173 52.037 0.011 0.000 0.631 204 A CB -0.723 18.289 19.000 0.020 0.000 0.814 204 A HN 0.930 nan 8.150 nan 0.000 0.446 205 D N -2.109 118.286 120.400 -0.008 0.000 2.363 205 D HA 0.254 4.894 4.640 0.000 0.000 0.226 205 D C 1.164 177.459 176.300 -0.008 0.000 1.020 205 D CA 1.099 55.096 54.000 -0.004 0.000 0.892 205 D CB -0.539 40.263 40.800 0.003 0.000 0.900 205 D HN 0.822 nan 8.370 nan 0.000 0.531 206 G N -0.797 107.996 108.800 -0.012 0.000 2.194 206 G HA2 -0.252 3.708 3.960 0.000 0.000 0.236 206 G HA3 -0.252 3.708 3.960 0.000 0.000 0.236 206 G C 0.403 175.298 174.900 -0.008 0.000 0.987 206 G CA 0.187 45.282 45.100 -0.008 0.000 0.635 206 G HN 0.461 nan 8.290 nan 0.000 0.520 207 T N 2.333 116.874 114.554 -0.021 0.000 2.888 207 T HA 0.400 4.750 4.350 0.000 0.000 0.301 207 T C 0.565 175.269 174.700 0.007 0.000 1.001 207 T CA 0.264 62.356 62.100 -0.013 0.000 1.147 207 T CB 1.074 69.909 68.868 -0.056 0.000 0.931 207 T HN 0.360 nan 8.240 nan 0.000 0.541 208 K N 3.280 123.712 120.400 0.052 0.000 2.339 208 K HA 0.404 4.724 4.320 0.000 0.000 0.286 208 K C -0.330 176.348 176.600 0.130 0.000 1.050 208 K CA -0.151 56.183 56.287 0.078 0.000 0.956 208 K CB 0.463 33.051 32.500 0.147 0.000 0.990 208 K HN 0.451 nan 8.250 nan 0.000 0.475 209 L N 0.997 122.280 121.223 0.100 0.000 2.333 209 L HA 0.295 4.635 4.340 0.000 0.000 0.263 209 L C 0.730 177.714 176.870 0.189 0.000 1.014 209 L CA -0.589 54.331 54.840 0.134 0.000 0.820 209 L CB 2.162 44.268 42.059 0.078 0.000 1.352 209 L HN 0.594 nan 8.230 nan 0.000 0.421 210 S N 0.304 116.147 115.700 0.239 0.000 2.497 210 S HA 0.259 4.729 4.470 0.000 0.000 0.221 210 S C -0.447 174.390 174.600 0.396 0.000 1.037 210 S CA 0.245 58.642 58.200 0.328 0.000 0.920 210 S CB 0.367 63.785 63.200 0.365 0.000 0.800 210 S HN 0.408 nan 8.310 nan 0.000 0.505 211 F N 1.998 122.035 119.950 0.145 0.000 2.588 211 F HA 0.408 4.935 4.527 0.001 0.000 0.318 211 F C -0.445 175.413 175.800 0.096 0.000 1.155 211 F CA -0.917 57.150 58.000 0.111 0.000 0.967 211 F CB 1.153 40.230 39.000 0.129 0.000 1.236 211 F HN -0.210 nan 8.300 nan 0.000 0.455 212 E N 4.097 124.067 120.200 -0.382 0.000 2.397 212 E HA -0.002 4.348 4.350 0.000 0.000 0.254 212 E C -0.360 176.188 176.600 -0.087 0.000 1.231 212 E CA -0.208 56.054 56.400 -0.229 0.000 0.954 212 E CB 0.485 29.988 29.700 -0.328 0.000 1.024 212 E HN 0.675 nan 8.360 nan 0.000 0.481 213 W N 3.038 124.335 121.300 -0.006 0.000 2.293 213 W HA 0.070 4.730 4.660 0.000 0.000 0.342 213 W C -0.116 176.462 176.519 0.098 0.000 1.274 213 W CA 0.092 57.482 57.345 0.076 0.000 1.290 213 W CB -0.295 29.237 29.460 0.120 0.000 1.176 213 W HN 0.501 nan 8.180 nan 0.000 0.570 214 H N -0.565 118.558 119.070 0.088 0.000 2.987 214 H HA 0.406 4.962 4.556 0.000 0.000 0.316 214 H C -1.745 173.619 175.328 0.060 0.000 1.380 214 H CA -0.937 55.067 56.048 -0.073 0.000 1.160 214 H CB 0.766 30.446 29.762 -0.137 0.000 1.865 214 H HN 0.567 nan 8.280 nan 0.000 0.521 215 E N 0.796 121.077 120.200 0.135 0.000 2.202 215 E HA 0.224 4.574 4.350 0.000 0.000 0.272 215 E C -0.907 175.857 176.600 0.272 0.000 0.951 215 E CA -0.961 55.537 56.400 0.163 0.000 0.813 215 E CB 1.560 31.371 29.700 0.184 0.000 1.151 215 E HN 0.367 nan 8.360 nan 0.000 0.398 216 D N 1.026 121.627 120.400 0.333 0.000 2.372 216 D HA 0.086 4.726 4.640 0.000 0.000 0.243 216 D C -0.563 175.858 176.300 0.201 0.000 1.121 216 D CA -0.153 54.048 54.000 0.335 0.000 0.898 216 D CB 1.244 42.265 40.800 0.370 0.000 1.202 216 D HN 0.007 nan 8.370 nan 0.000 0.428 217 V N 2.510 122.463 119.914 0.065 0.000 2.299 217 V HA 0.396 4.516 4.120 0.000 0.000 0.255 217 V C 0.164 176.310 176.094 0.086 0.000 1.100 217 V CA -0.004 62.298 62.300 0.004 0.000 0.938 217 V CB -0.612 31.068 31.823 -0.239 0.000 1.139 217 V HN 0.709 nan 8.190 nan 0.000 0.490 218 S N 3.353 119.243 115.700 0.316 0.000 2.643 218 S HA 0.446 4.916 4.470 0.000 0.000 0.266 218 S C -0.259 174.484 174.600 0.239 0.000 1.130 218 S CA -0.593 57.787 58.200 0.300 0.000 0.817 218 S CB 1.690 65.028 63.200 0.229 0.000 1.107 218 S HN 0.266 nan 8.310 nan 0.000 0.471 219 L N 1.064 122.359 121.223 0.119 0.000 2.071 219 L HA 0.563 4.904 4.340 0.000 0.000 0.201 219 L C 0.533 177.278 176.870 -0.209 0.000 1.076 219 L CA 1.670 56.485 54.840 -0.042 0.000 0.755 219 L CB -0.486 41.467 42.059 -0.177 0.000 0.915 219 L HN 0.848 nan 8.230 nan 0.000 0.445 220 I N -4.551 115.863 120.570 -0.260 0.000 3.074 220 I HA 0.517 4.687 4.170 0.000 0.000 0.310 220 I C -0.972 175.052 176.117 -0.156 0.000 1.153 220 I CA -0.608 60.525 61.300 -0.279 0.000 0.993 220 I CB 2.084 39.832 38.000 -0.419 0.000 1.237 220 I HN -0.231 nan 8.210 nan 0.000 0.443 221 T N 2.924 117.401 114.554 -0.129 0.000 2.824 221 T HA 0.577 4.927 4.350 0.000 0.000 0.282 221 T C -0.677 173.943 174.700 -0.134 0.000 0.993 221 T CA -0.471 61.569 62.100 -0.099 0.000 0.967 221 T CB 1.933 70.808 68.868 0.012 0.000 0.960 221 T HN 0.432 nan 8.240 nan 0.000 0.441 222 V N 4.636 124.487 119.914 -0.105 0.000 2.325 222 V HA 0.481 4.601 4.120 0.000 0.000 0.280 222 V C -0.748 175.417 176.094 0.118 0.000 1.016 222 V CA -0.741 61.542 62.300 -0.029 0.000 0.818 222 V CB 1.012 32.797 31.823 -0.064 0.000 1.019 222 V HN 0.664 nan 8.190 nan 0.000 0.434 223 L N 5.605 126.940 121.223 0.187 0.000 2.341 223 L HA 0.640 4.980 4.340 0.000 0.000 0.278 223 L C -1.040 175.974 176.870 0.240 0.000 1.005 223 L CA -0.484 54.471 54.840 0.192 0.000 0.818 223 L CB 1.625 43.717 42.059 0.054 0.000 1.259 223 L HN 0.606 nan 8.230 nan 0.000 0.418 224 Y N 4.422 124.768 120.300 0.076 0.000 2.330 224 Y HA 0.643 5.194 4.550 0.002 0.000 0.336 224 Y C -0.740 175.151 175.900 -0.014 0.000 1.036 224 Y CA -0.141 57.879 58.100 -0.135 0.000 1.125 224 Y CB 1.069 39.384 38.460 -0.242 0.000 1.194 224 Y HN 0.688 nan 8.280 nan 0.000 0.469 225 Q N 3.253 122.526 119.800 -0.879 0.000 2.456 225 Q HA 0.423 4.763 4.340 0.000 0.000 0.283 225 Q C -0.675 174.808 176.000 -0.862 0.000 1.084 225 Q CA -1.198 54.229 55.803 -0.626 0.000 0.801 225 Q CB 2.438 31.038 28.738 -0.230 0.000 1.434 225 Q HN 0.754 nan 8.270 nan 0.000 0.419 226 S N 0.764 116.240 115.700 -0.373 0.000 2.598 226 S HA -0.015 4.456 4.470 0.000 0.000 0.256 226 S C 0.405 174.906 174.600 -0.164 0.000 1.350 226 S CA -0.363 57.727 58.200 -0.183 0.000 0.984 226 S CB 0.113 63.302 63.200 -0.018 0.000 0.930 226 S HN 0.637 nan 8.310 nan 0.000 0.577 227 N N 0.707 119.352 118.700 -0.091 0.000 3.259 227 N HA 0.220 4.960 4.740 0.000 0.000 0.308 227 N C -1.411 174.057 175.510 -0.069 0.000 1.334 227 N CA -0.213 52.788 53.050 -0.082 0.000 1.202 227 N CB -0.113 38.340 38.487 -0.057 0.000 1.485 227 N HN 0.147 nan 8.380 nan 0.000 0.549 228 V N 1.784 121.652 119.914 -0.077 0.000 2.443 228 V HA 0.158 4.278 4.120 0.000 0.000 0.293 228 V C 0.083 176.125 176.094 -0.088 0.000 1.021 228 V CA -0.918 61.335 62.300 -0.079 0.000 0.848 228 V CB 1.479 33.254 31.823 -0.080 0.000 0.998 228 V HN 0.381 nan 8.190 nan 0.000 0.424 229 Q N 4.741 124.493 119.800 -0.081 0.000 2.300 229 Q HA 0.119 4.460 4.340 0.000 0.000 0.280 229 Q C 0.435 176.378 176.000 -0.095 0.000 1.033 229 Q CA 0.696 56.454 55.803 -0.075 0.000 0.903 229 Q CB 0.688 29.390 28.738 -0.061 0.000 1.195 229 Q HN 1.010 nan 8.270 nan 0.000 0.386 230 N N 3.450 122.098 118.700 -0.087 0.000 1.895 230 N HA 0.007 4.747 4.740 0.000 0.000 0.243 230 N C -0.256 175.220 175.510 -0.056 0.000 1.350 230 N CA -0.095 52.897 53.050 -0.097 0.000 0.789 230 N CB 0.110 38.505 38.487 -0.153 0.000 1.195 230 N HN 0.319 nan 8.380 nan 0.000 0.489 231 L N 1.776 122.970 121.223 -0.049 0.000 2.375 231 L HA 0.402 4.742 4.340 0.000 0.000 0.271 231 L C -0.080 176.771 176.870 -0.032 0.000 1.107 231 L CA -0.212 54.612 54.840 -0.026 0.000 0.806 231 L CB 1.188 43.198 42.059 -0.082 0.000 1.146 231 L HN 0.068 nan 8.230 nan 0.000 0.447 232 Q N 1.490 121.312 119.800 0.036 0.000 2.397 232 Q HA 0.587 4.927 4.340 0.000 0.000 0.275 232 Q C -1.422 174.680 176.000 0.170 0.000 1.090 232 Q CA -0.661 55.195 55.803 0.088 0.000 0.809 232 Q CB 3.522 32.349 28.738 0.149 0.000 1.362 232 Q HN 0.406 nan 8.270 nan 0.000 0.431 233 V N 1.265 121.249 119.914 0.116 0.000 2.604 233 V HA 0.320 4.440 4.120 0.000 0.000 0.305 233 V C -0.935 175.162 176.094 0.006 0.000 1.043 233 V CA -0.488 61.883 62.300 0.118 0.000 0.888 233 V CB 1.863 33.688 31.823 0.004 0.000 0.995 233 V HN 0.831 nan 8.190 nan 0.000 0.429 234 E N 4.067 124.145 120.200 -0.204 0.000 2.259 234 E HA 0.469 4.820 4.350 0.000 0.000 0.281 234 E C -0.105 176.345 176.600 -0.249 0.000 1.037 234 E CA -0.097 55.937 56.400 -0.609 0.000 0.854 234 E CB 0.936 30.117 29.700 -0.864 0.000 1.051 234 E HN 0.962 nan 8.360 nan 0.000 0.409 235 T N 0.391 114.818 114.554 -0.212 0.000 2.807 235 T HA 0.561 4.911 4.350 0.000 0.000 0.277 235 T C 0.980 175.614 174.700 -0.110 0.000 1.006 235 T CA -0.175 61.861 62.100 -0.106 0.000 1.006 235 T CB 1.295 70.132 68.868 -0.051 0.000 1.274 235 T HN 0.325 nan 8.240 nan 0.000 0.569 236 A N -0.035 122.745 122.820 -0.067 0.000 2.067 236 A HA 0.387 4.707 4.320 0.000 0.000 0.219 236 A C 2.202 179.754 177.584 -0.053 0.000 1.158 236 A CA 1.357 53.359 52.037 -0.059 0.000 0.661 236 A CB -1.266 17.712 19.000 -0.037 0.000 0.801 236 A HN 1.276 nan 8.150 nan 0.000 0.452 237 A N -1.280 121.512 122.820 -0.046 0.000 2.337 237 A HA 0.507 4.827 4.320 0.000 0.000 0.227 237 A C 1.222 178.786 177.584 -0.035 0.000 1.259 237 A CA 1.003 53.021 52.037 -0.031 0.000 0.870 237 A CB -1.045 17.945 19.000 -0.017 0.000 0.927 237 A HN 2.011 nan 8.150 nan 0.000 0.497 238 G N -1.566 107.191 108.800 -0.071 0.000 2.549 238 G HA2 -0.090 3.870 3.960 0.000 0.000 0.404 238 G HA3 -0.090 3.870 3.960 0.000 0.000 0.404 238 G C -0.603 174.237 174.900 -0.100 0.000 1.292 238 G CA -0.717 44.341 45.100 -0.071 0.000 0.935 238 G HN 0.297 nan 8.290 nan 0.000 0.512 239 Y N 1.566 121.860 120.300 -0.011 0.000 2.442 239 Y HA 0.470 5.020 4.550 0.000 0.000 0.330 239 Y C 1.384 177.281 175.900 -0.005 0.000 1.129 239 Y CA 0.737 58.836 58.100 -0.002 0.000 1.365 239 Y CB 0.860 39.323 38.460 0.005 0.000 1.233 239 Y HN 0.525 nan 8.280 nan 0.000 0.529 240 Q N 2.191 122.068 119.800 0.127 0.000 2.394 240 Q HA 0.270 4.610 4.340 0.000 0.000 0.273 240 Q C -1.445 174.580 176.000 0.041 0.000 1.089 240 Q CA -1.244 54.596 55.803 0.061 0.000 0.812 240 Q CB 2.090 30.840 28.738 0.019 0.000 1.353 240 Q HN 0.552 nan 8.270 nan 0.000 0.438 241 D N 1.928 122.338 120.400 0.017 0.000 2.351 241 D HA 0.241 4.881 4.640 0.000 0.000 0.251 241 D C -0.409 175.867 176.300 -0.040 0.000 1.137 241 D CA 0.181 54.175 54.000 -0.009 0.000 0.879 241 D CB 0.892 41.688 40.800 -0.008 0.000 1.181 241 D HN 0.343 nan 8.370 nan 0.000 0.448 242 I N 2.509 123.030 120.570 -0.082 0.000 2.325 242 I HA 0.033 4.203 4.170 0.000 0.000 0.291 242 I C 0.716 176.816 176.117 -0.027 0.000 1.019 242 I CA -0.652 60.584 61.300 -0.107 0.000 1.302 242 I CB 0.877 38.714 38.000 -0.272 0.000 1.401 242 I HN 0.055 nan 8.210 nan 0.000 0.485 243 E N 4.613 124.832 120.200 0.032 0.000 2.413 243 E HA 0.274 4.624 4.350 0.000 0.000 0.263 243 E C -0.035 176.618 176.600 0.089 0.000 1.015 243 E CA 0.012 56.438 56.400 0.044 0.000 0.916 243 E CB 0.856 30.580 29.700 0.041 0.000 0.947 243 E HN 0.621 nan 8.360 nan 0.000 0.440 244 A N 3.060 125.888 122.820 0.014 0.000 2.351 244 A HA 0.396 4.716 4.320 0.000 0.000 0.257 244 A C -0.328 177.186 177.584 -0.117 0.000 1.087 244 A CA -0.147 51.887 52.037 -0.004 0.000 0.798 244 A CB 0.454 19.420 19.000 -0.056 0.000 1.033 244 A HN 0.516 nan 8.150 nan 0.000 0.488 245 D N 0.681 120.957 120.400 -0.207 0.000 2.318 245 D HA 0.137 4.777 4.640 0.000 0.000 0.233 245 D C -0.796 175.350 176.300 -0.258 0.000 1.348 245 D CA -0.340 53.432 54.000 -0.381 0.000 0.983 245 D CB 0.850 41.100 40.800 -0.917 0.000 1.416 245 D HN 0.502 nan 8.370 nan 0.000 0.558 246 D N 1.404 121.704 120.400 -0.167 0.000 2.323 246 D HA -0.053 4.587 4.640 0.000 0.000 0.239 246 D C 1.212 177.548 176.300 0.060 0.000 1.129 246 D CA 0.237 54.165 54.000 -0.120 0.000 0.865 246 D CB -0.062 40.699 40.800 -0.066 0.000 0.913 246 D HN 0.304 nan 8.370 nan 0.000 0.517 247 T N -4.632 109.930 114.554 0.014 0.000 2.990 247 T HA 0.361 4.711 4.350 0.000 0.000 0.250 247 T C 1.030 175.863 174.700 0.221 0.000 1.041 247 T CA 0.076 62.240 62.100 0.106 0.000 1.010 247 T CB 0.485 69.382 68.868 0.048 0.000 1.003 247 T HN 0.125 nan 8.240 nan 0.000 0.499 248 G N -0.437 108.438 108.800 0.125 0.000 2.735 248 G HA2 0.609 4.569 3.960 0.000 0.000 0.301 248 G HA3 0.609 4.569 3.960 0.000 0.000 0.301 248 G C -1.806 173.198 174.900 0.173 0.000 1.279 248 G CA -1.077 44.197 45.100 0.289 0.000 1.019 248 G HN 0.276 nan 8.290 nan 0.000 0.497 249 Y N -0.600 119.861 120.300 0.268 0.000 2.331 249 Y HA 0.424 4.973 4.550 -0.001 0.000 0.338 249 Y C 0.143 176.086 175.900 0.072 0.000 0.992 249 Y CA -0.552 57.627 58.100 0.131 0.000 1.121 249 Y CB 2.063 40.507 38.460 -0.027 0.000 1.184 249 Y HN 0.377 nan 8.280 nan 0.000 0.469 250 L N 5.733 126.986 121.223 0.050 0.000 2.313 250 L HA 0.414 4.754 4.340 0.000 0.000 0.282 250 L C -1.069 175.656 176.870 -0.242 0.000 1.092 250 L CA -0.035 54.604 54.840 -0.334 0.000 0.831 250 L CB -0.108 41.728 42.059 -0.370 0.000 1.159 250 L HN 0.373 nan 8.230 nan 0.000 0.442 251 I N 5.704 125.985 120.570 -0.482 0.000 2.474 251 I HA 0.512 4.682 4.170 0.000 0.000 0.294 251 I C -0.411 175.374 176.117 -0.554 0.000 1.005 251 I CA -0.519 60.444 61.300 -0.560 0.000 1.113 251 I CB 1.499 38.873 38.000 -1.044 0.000 1.289 251 I HN 0.800 nan 8.210 nan 0.000 0.436 252 N N 3.793 122.220 118.700 -0.455 0.000 2.708 252 N HA 0.356 5.096 4.740 0.000 0.000 0.257 252 N C -1.441 173.871 175.510 -0.330 0.000 1.373 252 N CA -0.421 52.289 53.050 -0.568 0.000 0.843 252 N CB 1.760 39.565 38.487 -1.137 0.000 1.503 252 N HN 0.426 nan 8.380 nan 0.000 0.504 253 C N 0.056 119.185 119.300 -0.285 0.000 2.459 253 C HA 0.778 5.238 4.460 0.000 0.000 0.374 253 C C 1.391 176.318 174.990 -0.104 0.000 1.241 253 C CA 0.058 58.952 59.018 -0.207 0.000 2.352 253 C CB 0.489 28.143 27.740 -0.144 0.000 2.490 253 C HN 0.774 nan 8.230 nan 0.000 0.583 254 G N 0.508 109.285 108.800 -0.039 0.000 2.552 254 G HA2 0.442 4.403 3.960 0.000 0.000 0.318 254 G HA3 0.442 4.403 3.960 0.000 0.000 0.318 254 G C 0.811 175.772 174.900 0.102 0.000 1.240 254 G CA 0.267 45.418 45.100 0.086 0.000 1.002 254 G HN 0.868 nan 8.290 nan 0.000 0.493 255 S N -1.390 114.424 115.700 0.190 0.000 2.474 255 S HA -0.167 4.303 4.470 0.000 0.000 0.235 255 S C 1.804 176.442 174.600 0.064 0.000 0.997 255 S CA 1.008 59.311 58.200 0.172 0.000 0.949 255 S CB -0.413 62.931 63.200 0.241 0.000 0.766 255 S HN 0.573 nan 8.310 nan 0.000 0.517 256 Y N 1.418 121.565 120.300 -0.254 0.000 2.263 256 Y HA 0.107 4.658 4.550 0.000 0.000 0.292 256 Y C 2.340 178.141 175.900 -0.165 0.000 1.130 256 Y CA 1.395 59.183 58.100 -0.520 0.000 1.179 256 Y CB -0.315 37.663 38.460 -0.802 0.000 0.998 256 Y HN 0.338 nan 8.280 nan 0.000 0.532 257 M N 0.081 119.661 119.600 -0.032 0.000 2.175 257 M HA -0.051 4.429 4.480 0.000 0.000 0.264 257 M C 2.196 178.458 176.300 -0.063 0.000 1.063 257 M CA 1.959 57.219 55.300 -0.067 0.000 1.119 257 M CB -0.605 31.928 32.600 -0.111 0.000 1.377 257 M HN 0.219 nan 8.290 nan 0.000 0.415 258 A N -1.284 121.519 122.820 -0.029 0.000 1.902 258 A HA -0.227 4.094 4.320 0.000 0.000 0.217 258 A C 2.075 179.622 177.584 -0.062 0.000 1.181 258 A CA 2.167 54.194 52.037 -0.016 0.000 0.623 258 A CB -1.256 17.762 19.000 0.030 0.000 0.818 258 A HN 0.739 nan 8.150 nan 0.000 0.443 259 H N 0.039 118.992 119.070 -0.194 0.000 2.321 259 H HA -0.010 4.546 4.556 0.000 0.000 0.300 259 H C 1.707 176.855 175.328 -0.300 0.000 1.087 259 H CA 2.035 57.935 56.048 -0.246 0.000 1.319 259 H CB -0.278 29.285 29.762 -0.332 0.000 1.379 259 H HN 0.356 nan 8.280 nan 0.000 0.501 260 L N -0.281 120.709 121.223 -0.389 0.000 2.201 260 L HA -0.083 4.257 4.340 0.000 0.000 0.212 260 L C 2.025 178.526 176.870 -0.614 0.000 1.105 260 L CA 1.631 56.235 54.840 -0.393 0.000 0.775 260 L CB -0.394 41.599 42.059 -0.109 0.000 0.913 260 L HN 0.509 nan 8.230 nan 0.000 0.440 261 T N -4.896 109.344 114.554 -0.523 0.000 3.105 261 T HA 0.096 4.447 4.350 0.000 0.000 0.253 261 T C 0.828 175.296 174.700 -0.388 0.000 1.047 261 T CA -0.089 61.623 62.100 -0.647 0.000 0.944 261 T CB -0.187 68.455 68.868 -0.377 0.000 1.016 261 T HN 0.268 nan 8.240 nan 0.000 0.544 262 N N 2.227 120.736 118.700 -0.318 0.000 2.740 262 N HA -0.240 4.500 4.740 0.000 0.000 0.248 262 N C 0.118 175.575 175.510 -0.088 0.000 1.062 262 N CA 0.960 53.893 53.050 -0.194 0.000 0.704 262 N CB -2.072 36.305 38.487 -0.184 0.000 0.968 262 N HN 0.563 nan 8.380 nan 0.000 0.547 263 N N -2.463 116.203 118.700 -0.058 0.000 2.828 263 N HA -0.287 4.453 4.740 0.000 0.000 0.248 263 N C 0.526 176.068 175.510 0.053 0.000 1.044 263 N CA 1.242 54.294 53.050 0.004 0.000 0.851 263 N CB -1.616 36.875 38.487 0.007 0.000 1.136 263 N HN 0.641 nan 8.380 nan 0.000 0.572 264 Y N 0.218 120.463 120.300 -0.093 0.000 2.163 264 Y HA -0.020 4.530 4.550 0.000 0.000 0.288 264 Y C 0.137 176.107 175.900 0.117 0.000 1.136 264 Y CA 1.673 59.734 58.100 -0.066 0.000 1.147 264 Y CB -0.005 38.331 38.460 -0.207 0.000 0.987 264 Y HN 0.152 nan 8.280 nan 0.000 0.509 265 Y N 2.717 122.971 120.300 -0.076 0.000 2.593 265 Y HA 0.351 4.901 4.550 0.001 0.000 0.331 265 Y C 0.106 175.963 175.900 -0.072 0.000 0.986 265 Y CA -1.850 56.176 58.100 -0.124 0.000 1.262 265 Y CB 0.029 38.469 38.460 -0.034 0.000 1.098 265 Y HN -0.032 nan 8.280 nan 0.000 0.506 266 K N 1.546 121.989 120.400 0.072 0.000 2.219 266 K HA 0.573 4.893 4.320 0.000 0.000 0.258 266 K C 0.052 176.662 176.600 0.017 0.000 1.008 266 K CA -0.490 55.819 56.287 0.037 0.000 0.928 266 K CB 0.732 33.245 32.500 0.020 0.000 0.983 266 K HN 0.639 nan 8.250 nan 0.000 0.484 267 A N 3.890 126.730 122.820 0.033 0.000 2.316 267 A HA 0.259 4.579 4.320 0.000 0.000 0.311 267 A C -2.168 175.451 177.584 0.059 0.000 1.339 267 A CA -1.604 50.453 52.037 0.034 0.000 0.960 267 A CB -0.330 18.721 19.000 0.085 0.000 1.152 267 A HN 0.395 nan 8.150 nan 0.000 0.547 268 P HA 0.124 nan 4.420 nan 0.000 0.268 268 P C -0.342 177.124 177.300 0.276 0.000 1.204 268 P CA 0.305 63.468 63.100 0.106 0.000 0.768 268 P CB 0.627 32.360 31.700 0.056 0.000 0.842 269 I N 5.145 125.847 120.570 0.220 0.000 2.496 269 I HA 0.163 4.333 4.170 0.000 0.000 0.285 269 I C 1.168 177.487 176.117 0.336 0.000 1.080 269 I CA 0.099 61.543 61.300 0.240 0.000 1.404 269 I CB 0.159 38.258 38.000 0.165 0.000 1.403 269 I HN 0.538 nan 8.210 nan 0.000 0.539 270 H N 6.142 125.309 119.070 0.162 0.000 3.008 270 H HA 0.735 5.292 4.556 0.000 0.000 0.354 270 H C -1.394 174.071 175.328 0.229 0.000 1.252 270 H CA -1.285 54.892 56.048 0.214 0.000 1.117 270 H CB 1.560 31.457 29.762 0.225 0.000 1.857 270 H HN 0.665 nan 8.280 nan 0.000 0.547 271 R N 0.215 120.905 120.500 0.317 0.000 2.781 271 R HA 0.662 5.003 4.340 0.000 0.000 0.269 271 R C -1.857 174.602 176.300 0.265 0.000 1.025 271 R CA -1.095 55.181 56.100 0.293 0.000 0.914 271 R CB 1.734 32.143 30.300 0.182 0.000 1.236 271 R HN 0.253 nan 8.270 nan 0.000 0.465 272 V N 2.152 122.227 119.914 0.267 0.000 2.334 272 V HA 0.314 4.434 4.120 0.000 0.000 0.281 272 V C -0.031 176.121 176.094 0.096 0.000 1.016 272 V CA -0.850 61.553 62.300 0.171 0.000 0.832 272 V CB 1.240 33.189 31.823 0.210 0.000 0.999 272 V HN 0.618 nan 8.190 nan 0.000 0.439 273 K N 2.999 123.416 120.400 0.029 0.000 2.258 273 K HA 0.145 4.465 4.320 0.000 0.000 0.264 273 K C -0.355 176.260 176.600 0.025 0.000 1.007 273 K CA -0.422 55.883 56.287 0.029 0.000 0.941 273 K CB 1.108 33.600 32.500 -0.013 0.000 0.966 273 K HN 0.694 nan 8.250 nan 0.000 0.480 274 W N 3.326 124.571 121.300 -0.092 0.000 2.304 274 W HA 0.298 4.959 4.660 0.001 0.000 0.313 274 W C -1.082 175.337 176.519 -0.167 0.000 1.323 274 W CA -0.325 56.936 57.345 -0.141 0.000 1.223 274 W CB 0.499 29.860 29.460 -0.165 0.000 1.237 274 W HN 0.130 nan 8.180 nan 0.000 0.535 275 V N 8.349 127.701 119.914 -0.936 0.000 2.686 275 V HA 0.254 4.374 4.120 0.000 0.000 0.306 275 V C -0.847 174.660 176.094 -0.977 0.000 1.065 275 V CA -0.974 60.744 62.300 -0.971 0.000 0.894 275 V CB 1.821 33.367 31.823 -0.462 0.000 1.004 275 V HN 0.535 nan 8.190 nan 0.000 0.424 276 N N 5.208 123.332 118.700 -0.960 0.000 2.807 276 N HA 0.641 5.381 4.740 0.000 0.000 0.259 276 N C -0.528 175.011 175.510 0.049 0.000 1.149 276 N CA 0.497 53.350 53.050 -0.328 0.000 1.042 276 N CB 0.659 39.051 38.487 -0.157 0.000 1.367 276 N HN 0.934 nan 8.380 nan 0.000 0.516 277 A N 1.799 124.675 122.820 0.093 0.000 2.547 277 A HA 0.390 4.710 4.320 0.000 0.000 0.297 277 A C -0.816 176.872 177.584 0.174 0.000 1.056 277 A CA -0.778 51.336 52.037 0.129 0.000 0.688 277 A CB 1.029 20.020 19.000 -0.015 0.000 1.282 277 A HN 0.414 nan 8.150 nan 0.000 0.400 278 E N 1.612 121.916 120.200 0.173 0.000 2.166 278 E HA 0.447 4.797 4.350 0.000 0.000 0.279 278 E C 0.267 176.937 176.600 0.117 0.000 1.095 278 E CA 0.329 56.824 56.400 0.158 0.000 0.888 278 E CB 0.039 29.814 29.700 0.125 0.000 1.041 278 E HN 0.624 nan 8.360 nan 0.000 0.414 279 R N 2.307 122.896 120.500 0.149 0.000 2.766 279 R HA 0.499 4.839 4.340 0.000 0.000 0.270 279 R C -0.913 175.507 176.300 0.200 0.000 1.035 279 R CA -1.060 55.122 56.100 0.138 0.000 0.911 279 R CB 1.049 31.396 30.300 0.079 0.000 1.243 279 R HN 0.355 nan 8.270 nan 0.000 0.460 280 Q N 0.383 120.301 119.800 0.196 0.000 2.365 280 Q HA 0.447 4.788 4.340 0.000 0.000 0.269 280 Q C -1.364 174.774 176.000 0.231 0.000 1.061 280 Q CA -0.981 54.978 55.803 0.259 0.000 0.816 280 Q CB 2.622 31.556 28.738 0.325 0.000 1.325 280 Q HN 0.564 nan 8.270 nan 0.000 0.446 281 S N 2.931 118.792 115.700 0.267 0.000 2.756 281 S HA 0.514 4.984 4.470 0.000 0.000 0.303 281 S C -1.154 173.568 174.600 0.204 0.000 1.135 281 S CA -0.558 57.773 58.200 0.218 0.000 1.066 281 S CB 0.210 63.581 63.200 0.285 0.000 1.008 281 S HN 0.546 nan 8.310 nan 0.000 0.482 282 L N 6.775 128.127 121.223 0.215 0.000 2.502 282 L HA 0.453 4.793 4.340 0.000 0.000 0.247 282 L C -2.366 174.598 176.870 0.156 0.000 1.180 282 L CA -1.754 53.214 54.840 0.212 0.000 0.956 282 L CB 1.169 43.390 42.059 0.270 0.000 1.282 282 L HN 0.422 nan 8.230 nan 0.000 0.470 283 P HA 0.130 nan 4.420 nan 0.000 0.278 283 P C -1.084 176.067 177.300 -0.248 0.000 1.238 283 P CA -0.204 62.755 63.100 -0.234 0.000 0.794 283 P CB 1.371 32.689 31.700 -0.637 0.000 0.955 284 F N 3.222 122.911 119.950 -0.435 0.000 2.403 284 F HA 0.465 4.993 4.527 0.002 0.000 0.355 284 F C -1.223 174.295 175.800 -0.470 0.000 1.119 284 F CA -1.372 56.395 58.000 -0.388 0.000 1.007 284 F CB 0.491 39.321 39.000 -0.283 0.000 1.194 284 F HN 0.043 nan 8.300 nan 0.000 0.443 285 F N 5.985 125.647 119.950 -0.480 0.000 2.404 285 F HA 0.364 4.892 4.527 0.001 0.000 0.358 285 F C 0.021 175.415 175.800 -0.677 0.000 1.120 285 F CA -0.888 56.868 58.000 -0.407 0.000 1.144 285 F CB 0.952 39.827 39.000 -0.209 0.000 1.133 285 F HN 0.066 nan 8.300 nan 0.000 0.495 286 V N 5.179 124.850 119.914 -0.405 0.000 2.352 286 V HA 0.143 4.263 4.120 0.000 0.000 0.253 286 V C -0.088 175.798 176.094 -0.346 0.000 1.083 286 V CA -0.322 61.670 62.300 -0.513 0.000 0.993 286 V CB -0.574 30.902 31.823 -0.579 0.000 1.111 286 V HN 0.606 nan 8.190 nan 0.000 0.490 287 N N 4.425 122.963 118.700 -0.270 0.000 2.370 287 N HA 0.633 5.373 4.740 0.000 0.000 0.303 287 N C -0.167 175.059 175.510 -0.474 0.000 1.103 287 N CA -0.612 52.189 53.050 -0.415 0.000 0.848 287 N CB 2.465 40.914 38.487 -0.063 0.000 1.235 287 N HN 0.348 nan 8.380 nan 0.000 0.496 288 L N -0.152 120.390 121.223 -1.135 0.000 2.855 288 L HA 0.546 4.886 4.340 0.000 0.000 0.204 288 L C 1.568 178.357 176.870 -0.136 0.000 1.206 288 L CA -0.866 53.712 54.840 -0.437 0.000 0.942 288 L CB -0.068 41.709 42.059 -0.470 0.000 1.832 288 L HN 0.441 nan 8.230 nan 0.000 0.522 289 G N -2.145 106.706 108.800 0.086 0.000 2.504 289 G HA2 0.126 4.086 3.960 0.000 0.000 0.288 289 G HA3 0.126 4.086 3.960 0.000 0.000 0.288 289 G C -0.012 175.063 174.900 0.292 0.000 1.182 289 G CA -0.203 45.045 45.100 0.246 0.000 0.894 289 G HN 0.536 nan 8.290 nan 0.000 0.521 290 Y N 0.426 120.883 120.300 0.262 0.000 2.165 290 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 290 Y C 2.265 178.289 175.900 0.207 0.000 1.155 290 Y CA 2.646 60.900 58.100 0.258 0.000 1.164 290 Y CB 0.257 38.927 38.460 0.351 0.000 0.978 290 Y HN 0.585 nan 8.280 nan 0.000 0.513 291 D N -1.908 118.645 120.400 0.256 0.000 2.349 291 D HA 0.094 4.734 4.640 0.000 0.000 0.214 291 D C 0.297 176.678 176.300 0.136 0.000 1.063 291 D CA 0.110 54.199 54.000 0.148 0.000 0.847 291 D CB -0.440 40.476 40.800 0.192 0.000 0.933 291 D HN -0.015 nan 8.370 nan 0.000 0.513 292 S N 0.355 116.150 115.700 0.159 0.000 2.525 292 S HA 0.233 4.703 4.470 0.000 0.000 0.285 292 S C -0.176 174.469 174.600 0.075 0.000 1.283 292 S CA -0.613 57.667 58.200 0.133 0.000 1.072 292 S CB 1.259 64.522 63.200 0.104 0.000 0.867 292 S HN 0.262 nan 8.310 nan 0.000 0.492 293 V N 6.379 126.310 119.914 0.029 0.000 2.525 293 V HA 0.579 4.699 4.120 0.000 0.000 0.299 293 V C -1.024 175.050 176.094 -0.034 0.000 1.034 293 V CA -0.728 61.611 62.300 0.065 0.000 0.863 293 V CB 1.194 33.068 31.823 0.085 0.000 0.999 293 V HN 0.824 nan 8.190 nan 0.000 0.423 294 I N 5.697 126.276 120.570 0.015 0.000 2.404 294 I HA 0.449 4.619 4.170 0.000 0.000 0.293 294 I C -0.459 175.700 176.117 0.070 0.000 0.992 294 I CA -0.655 60.624 61.300 -0.035 0.000 1.149 294 I CB 1.748 39.721 38.000 -0.045 0.000 1.315 294 I HN 0.541 nan 8.210 nan 0.000 0.446 295 D N 8.275 128.728 120.400 0.089 0.000 2.417 295 D HA 0.162 4.802 4.640 0.000 0.000 0.250 295 D C -2.218 174.188 176.300 0.177 0.000 1.166 295 D CA -0.954 53.111 54.000 0.108 0.000 0.881 295 D CB 0.647 41.504 40.800 0.095 0.000 1.164 295 D HN 0.144 nan 8.370 nan 0.000 0.467 296 P HA 0.098 nan 4.420 nan 0.000 0.267 296 P C -0.562 176.799 177.300 0.102 0.000 1.200 296 P CA 0.032 63.105 63.100 -0.045 0.000 0.772 296 P CB 0.326 31.857 31.700 -0.282 0.000 0.855 297 F N -0.753 119.142 119.950 -0.092 0.000 2.692 297 F HA 0.766 5.293 4.527 -0.000 0.000 0.320 297 F C -1.219 174.509 175.800 -0.120 0.000 1.123 297 F CA -1.228 56.717 58.000 -0.091 0.000 0.961 297 F CB 1.288 40.240 39.000 -0.079 0.000 1.383 297 F HN 0.048 nan 8.300 nan 0.000 0.483 298 D N 1.049 121.440 120.400 -0.015 0.000 2.479 298 D HA 0.389 5.029 4.640 0.000 0.000 0.246 298 D C -2.368 173.869 176.300 -0.106 0.000 1.336 298 D CA -2.233 51.673 54.000 -0.156 0.000 0.967 298 D CB 2.218 42.946 40.800 -0.121 0.000 1.275 298 D HN 0.238 nan 8.370 nan 0.000 0.577 299 P HA 0.090 nan 4.420 nan 0.000 0.242 299 P C 0.783 177.830 177.300 -0.422 0.000 1.197 299 P CA 0.335 63.238 63.100 -0.328 0.000 0.765 299 P CB 0.327 31.695 31.700 -0.554 0.000 0.936 300 R N -0.791 119.514 120.500 -0.326 0.000 2.334 300 R HA 0.148 4.488 4.340 0.000 0.000 0.212 300 R C 0.338 176.567 176.300 -0.117 0.000 0.897 300 R CA 0.084 56.057 56.100 -0.211 0.000 1.056 300 R CB 0.424 30.651 30.300 -0.122 0.000 1.046 300 R HN 0.182 nan 8.270 nan 0.000 0.513 301 E N 0.596 120.732 120.200 -0.106 0.000 2.191 301 E HA 0.154 4.504 4.350 0.000 0.000 0.278 301 E C -1.960 174.603 176.600 -0.061 0.000 0.972 301 E CA -2.219 54.141 56.400 -0.067 0.000 0.804 301 E CB 1.598 31.266 29.700 -0.053 0.000 1.110 301 E HN -0.177 nan 8.360 nan 0.000 0.394 302 P HA -0.205 nan 4.420 nan 0.000 0.216 302 P C 0.775 178.050 177.300 -0.042 0.000 1.154 302 P CA 1.516 64.590 63.100 -0.044 0.000 0.865 302 P CB 0.251 31.931 31.700 -0.033 0.000 0.789 303 N N -1.743 116.937 118.700 -0.034 0.000 2.398 303 N HA 0.076 4.817 4.740 0.000 0.000 0.188 303 N C 1.213 176.707 175.510 -0.028 0.000 1.122 303 N CA 0.849 53.882 53.050 -0.030 0.000 0.866 303 N CB -1.129 37.345 38.487 -0.022 0.000 0.970 303 N HN 0.181 nan 8.380 nan 0.000 0.462 304 G N -0.158 108.625 108.800 -0.029 0.000 2.166 304 G HA2 -0.352 3.608 3.960 0.000 0.000 0.260 304 G HA3 -0.352 3.608 3.960 0.000 0.000 0.260 304 G C -0.253 174.664 174.900 0.028 0.000 0.986 304 G CA 0.496 45.593 45.100 -0.004 0.000 0.683 304 G HN 0.498 nan 8.290 nan 0.000 0.527 305 K N 0.385 120.787 120.400 0.004 0.000 2.144 305 K HA 0.543 4.863 4.320 0.000 0.000 0.270 305 K C 0.263 176.856 176.600 -0.011 0.000 1.005 305 K CA 0.186 56.477 56.287 0.008 0.000 0.932 305 K CB 1.526 34.025 32.500 -0.001 0.000 1.021 305 K HN 0.217 nan 8.250 nan 0.000 0.462 306 S N 0.966 116.656 115.700 -0.017 0.000 2.568 306 S HA 0.223 4.694 4.470 0.000 0.000 0.302 306 S C -0.551 174.017 174.600 -0.053 0.000 1.082 306 S CA -0.813 57.352 58.200 -0.058 0.000 1.009 306 S CB 1.061 64.199 63.200 -0.103 0.000 1.069 306 S HN 0.468 nan 8.310 nan 0.000 0.500 307 D N 2.537 122.903 120.400 -0.057 0.000 2.894 307 D HA 0.274 4.914 4.640 0.000 0.000 0.248 307 D C -0.134 176.142 176.300 -0.039 0.000 1.291 307 D CA 0.080 54.058 54.000 -0.037 0.000 0.840 307 D CB 0.133 40.920 40.800 -0.023 0.000 1.044 307 D HN 0.363 nan 8.370 nan 0.000 0.484 308 R N 0.542 120.999 120.500 -0.072 0.000 2.664 308 R HA 0.310 4.650 4.340 0.000 0.000 0.286 308 R C 0.077 176.365 176.300 -0.020 0.000 0.967 308 R CA -0.740 55.319 56.100 -0.069 0.000 0.933 308 R CB 1.994 32.132 30.300 -0.271 0.000 1.146 308 R HN -0.095 nan 8.270 nan 0.000 0.468 309 E N 2.620 122.864 120.200 0.073 0.000 2.266 309 E HA 0.246 4.596 4.350 0.000 0.000 0.277 309 E C -2.231 174.461 176.600 0.154 0.000 1.018 309 E CA -2.212 54.239 56.400 0.085 0.000 0.840 309 E CB 0.949 30.693 29.700 0.074 0.000 1.082 309 E HN 0.274 nan 8.360 nan 0.000 0.395 310 P HA 0.058 nan 4.420 nan 0.000 0.266 310 P C -0.672 176.708 177.300 0.133 0.000 1.195 310 P CA -0.214 62.964 63.100 0.128 0.000 0.768 310 P CB 0.368 32.118 31.700 0.084 0.000 0.838 311 L N 2.440 123.755 121.223 0.153 0.000 2.439 311 L HA 0.436 4.776 4.340 0.000 0.000 0.270 311 L C -0.164 176.808 176.870 0.170 0.000 0.972 311 L CA -0.488 54.416 54.840 0.107 0.000 0.836 311 L CB 1.598 43.655 42.059 -0.003 0.000 1.255 311 L HN 0.425 nan 8.230 nan 0.000 0.404 312 S N 3.208 118.958 115.700 0.084 0.000 2.572 312 S HA 0.084 4.554 4.470 0.000 0.000 0.279 312 S C 1.027 175.635 174.600 0.013 0.000 1.341 312 S CA 0.033 58.265 58.200 0.053 0.000 1.043 312 S CB 0.321 63.494 63.200 -0.045 0.000 0.887 312 S HN 0.674 nan 8.310 nan 0.000 0.516 313 Y N 3.114 123.339 120.300 -0.125 0.000 2.224 313 Y HA 0.030 4.580 4.550 0.001 0.000 0.289 313 Y C 2.386 178.202 175.900 -0.141 0.000 1.146 313 Y CA 2.080 60.026 58.100 -0.257 0.000 1.182 313 Y CB -0.917 37.343 38.460 -0.334 0.000 0.983 313 Y HN 0.910 nan 8.280 nan 0.000 0.524 314 G N -0.458 108.238 108.800 -0.173 0.000 2.440 314 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 314 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 314 G C 1.328 176.067 174.900 -0.269 0.000 1.154 314 G CA 1.262 46.120 45.100 -0.404 0.000 0.767 314 G HN 0.328 nan 8.290 nan 0.000 0.552 315 D N -0.601 119.647 120.400 -0.255 0.000 2.097 315 D HA -0.123 4.517 4.640 0.000 0.000 0.195 315 D C 1.950 178.183 176.300 -0.111 0.000 0.989 315 D CA 0.891 54.813 54.000 -0.130 0.000 0.827 315 D CB -0.458 40.291 40.800 -0.086 0.000 0.966 315 D HN 0.380 nan 8.370 nan 0.000 0.456 316 Y N 1.218 121.366 120.300 -0.254 0.000 2.081 316 Y HA -0.239 4.311 4.550 -0.000 0.000 0.280 316 Y C 2.157 177.873 175.900 -0.307 0.000 1.163 316 Y CA 1.343 59.265 58.100 -0.297 0.000 1.135 316 Y CB -0.541 37.662 38.460 -0.428 0.000 0.970 316 Y HN -0.029 nan 8.280 nan 0.000 0.498 317 L N 0.763 121.718 121.223 -0.447 0.000 2.027 317 L HA -0.204 4.136 4.340 0.000 0.000 0.206 317 L C 2.323 179.027 176.870 -0.275 0.000 1.074 317 L CA 1.974 56.570 54.840 -0.407 0.000 0.745 317 L CB -0.986 41.020 42.059 -0.088 0.000 0.898 317 L HN 0.377 nan 8.230 nan 0.000 0.433 318 Q N -0.541 119.172 119.800 -0.145 0.000 2.030 318 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 318 Q C 1.983 177.899 176.000 -0.139 0.000 0.986 318 Q CA 1.907 57.657 55.803 -0.088 0.000 0.843 318 Q CB -0.396 28.335 28.738 -0.011 0.000 0.904 318 Q HN 0.563 nan 8.270 nan 0.000 0.420 319 N N 0.085 118.683 118.700 -0.171 0.000 2.120 319 N HA -0.110 4.630 4.740 0.000 0.000 0.188 319 N C 1.857 177.230 175.510 -0.228 0.000 1.024 319 N CA 1.456 54.405 53.050 -0.168 0.000 0.852 319 N CB -0.616 37.783 38.487 -0.147 0.000 1.003 319 N HN 0.352 nan 8.380 nan 0.000 0.424 320 G N 1.484 110.056 108.800 -0.379 0.000 2.418 320 G HA2 -0.134 3.826 3.960 0.000 0.000 0.217 320 G HA3 -0.134 3.826 3.960 0.000 0.000 0.217 320 G C 1.687 176.425 174.900 -0.270 0.000 1.158 320 G CA 0.288 45.150 45.100 -0.397 0.000 0.771 320 G HN 0.212 nan 8.290 nan 0.000 0.545 321 L N 0.236 121.311 121.223 -0.247 0.000 2.093 321 L HA -0.057 4.283 4.340 0.000 0.000 0.208 321 L C 2.955 179.752 176.870 -0.122 0.000 1.085 321 L CA 0.342 55.078 54.840 -0.173 0.000 0.755 321 L CB -0.482 41.490 42.059 -0.146 0.000 0.904 321 L HN 0.082 nan 8.230 nan 0.000 0.435 322 V N -0.747 119.098 119.914 -0.115 0.000 2.358 322 V HA -0.251 3.870 4.120 0.000 0.000 0.246 322 V C 2.565 178.604 176.094 -0.091 0.000 1.047 322 V CA 2.013 64.260 62.300 -0.088 0.000 1.035 322 V CB -0.309 31.467 31.823 -0.078 0.000 0.658 322 V HN 0.380 nan 8.190 nan 0.000 0.452 323 S N 0.039 115.674 115.700 -0.109 0.000 2.382 323 S HA -0.158 4.312 4.470 0.000 0.000 0.228 323 S C 1.846 176.379 174.600 -0.112 0.000 1.027 323 S CA 1.483 59.620 58.200 -0.104 0.000 0.991 323 S CB -0.364 62.772 63.200 -0.108 0.000 0.823 323 S HN 0.430 nan 8.310 nan 0.000 0.469 324 L N 1.686 122.841 121.223 -0.113 0.000 2.093 324 L HA 0.105 4.445 4.340 0.000 0.000 0.208 324 L C 1.832 178.655 176.870 -0.080 0.000 1.085 324 L CA 1.412 56.190 54.840 -0.103 0.000 0.755 324 L CB -0.480 41.527 42.059 -0.086 0.000 0.904 324 L HN 0.264 nan 8.230 nan 0.000 0.435 325 I N -0.356 120.178 120.570 -0.060 0.000 2.252 325 I HA -0.276 3.895 4.170 0.000 0.000 0.245 325 I C 2.014 178.092 176.117 -0.065 0.000 1.102 325 I CA 0.993 62.270 61.300 -0.039 0.000 1.385 325 I CB -0.478 37.501 38.000 -0.036 0.000 1.064 325 I HN 0.338 nan 8.210 nan 0.000 0.414 326 N N 0.861 119.514 118.700 -0.078 0.000 2.166 326 N HA -0.206 4.534 4.740 0.000 0.000 0.186 326 N C 1.768 177.214 175.510 -0.107 0.000 1.019 326 N CA 1.208 54.209 53.050 -0.081 0.000 0.856 326 N CB -0.268 38.174 38.487 -0.074 0.000 0.993 326 N HN 0.368 nan 8.380 nan 0.000 0.426 327 K N 0.417 120.729 120.400 -0.146 0.000 2.007 327 K HA 0.024 4.344 4.320 0.000 0.000 0.206 327 K C 0.417 176.860 176.600 -0.261 0.000 1.047 327 K CA 1.071 57.230 56.287 -0.213 0.000 0.937 327 K CB 0.154 32.478 32.500 -0.293 0.000 0.718 327 K HN 0.034 nan 8.250 nan 0.000 0.438 328 N N -0.518 118.015 118.700 -0.280 0.000 2.187 328 N HA 0.159 4.900 4.740 0.000 0.000 0.212 328 N C -0.648 174.756 175.510 -0.175 0.000 1.152 328 N CA 0.713 53.538 53.050 -0.375 0.000 0.872 328 N CB 1.527 39.539 38.487 -0.791 0.000 1.025 328 N HN 0.409 nan 8.380 nan 0.000 0.514 329 G N 0.929 109.682 108.800 -0.077 0.000 2.690 329 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 329 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 329 G C -0.743 174.191 174.900 0.056 0.000 1.277 329 G CA -0.898 44.199 45.100 -0.005 0.000 0.799 329 G HN 0.264 nan 8.290 nan 0.000 0.613 330 Q N 0.401 120.223 119.800 0.037 0.000 2.271 330 Q HA 0.538 4.878 4.340 0.000 0.000 0.273 330 Q C 1.238 177.327 176.000 0.148 0.000 1.051 330 Q CA 0.828 56.662 55.803 0.052 0.000 0.901 330 Q CB 0.410 29.119 28.738 -0.049 0.000 1.174 330 Q HN 1.335 nan 8.270 nan 0.000 0.385 331 T N 0.000 114.686 114.554 0.220 0.000 3.816 331 T HA 0.000 4.350 4.350 0.000 0.000 0.228 331 T CA 0.000 62.253 62.100 0.255 0.000 1.349 331 T CB 0.000 68.952 68.868 0.140 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658