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 2woj_1_D DATA FIRST_RESID 5 DATA SEQUENCE VEPNLHSLIT STTHKWIFVG GKGGVGKTTS SCSIAIQMAL SQPNKQFLLI DATA SEQUENCE STDPAHNLSD AFGEKFGKDA RKVTGMNNLS CMEIDPSAAL KDMNDMAVSR DATA SEQUENCE XXXXXXXXXX XXXGSLLQGG ALADLTGSIP GIDEALSFME VMKHIKRXXX DATA SEQUENCE XXXXXFDTVI FDTAPTGHTL RFLQLPNTLS KLLEKFGXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXISG KLNELKANVE TIRQQFTDPD LTTFVCVCIS EFLSLYETER DATA SEQUENCE LIQELISYDM DVNSIIVNQL LFAENDQXXX CKRCQARWKM QKKYLDQIDE DATA SEQUENCE LYEDFHVVKM PLCAGEIRGL NNLTKFSQFL NKEYNPITDG KVIYELED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.135 176.094 0.068 0.000 1.182 5 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 5 V CB 0.000 31.725 31.823 -0.163 0.000 1.184 6 E N 6.758 127.080 120.200 0.204 0.000 2.392 6 E HA 0.355 4.707 4.350 0.004 0.000 0.264 6 E C -2.184 174.580 176.600 0.274 0.000 1.024 6 E CA -1.699 54.827 56.400 0.209 0.000 0.903 6 E CB 1.170 30.975 29.700 0.175 0.000 0.963 6 E HN 0.430 nan 8.360 nan 0.000 0.432 7 P HA 0.159 nan 4.420 nan 0.000 0.218 7 P C -1.635 175.756 177.300 0.151 0.000 1.793 7 P CA -0.085 63.119 63.100 0.174 0.000 0.941 7 P CB -0.533 31.250 31.700 0.138 0.000 1.919 8 N N -0.901 117.888 118.700 0.149 0.000 3.179 8 N HA 0.200 4.943 4.740 0.004 0.000 0.250 8 N C -0.658 174.830 175.510 -0.037 0.000 1.507 8 N CA -0.928 52.164 53.050 0.070 0.000 0.883 8 N CB 0.244 38.771 38.487 0.068 0.000 1.435 8 N HN -0.214 nan 8.380 nan 0.000 0.532 9 L N 0.205 121.393 121.223 -0.060 0.000 2.928 9 L HA 0.262 4.605 4.340 0.004 0.000 0.246 9 L C 1.168 177.961 176.870 -0.130 0.000 1.239 9 L CA -0.130 54.618 54.840 -0.153 0.000 1.035 9 L CB -0.769 41.220 42.059 -0.117 0.000 1.360 9 L HN 0.736 nan 8.230 nan 0.000 0.529 10 H N 0.285 119.263 119.070 -0.153 0.000 2.353 10 H HA -0.145 4.413 4.556 0.004 0.000 0.300 10 H C 2.269 177.531 175.328 -0.110 0.000 1.090 10 H CA 2.106 58.090 56.048 -0.106 0.000 1.327 10 H CB 0.413 30.138 29.762 -0.061 0.000 1.383 10 H HN 0.180 nan 8.280 nan 0.000 0.508 11 S N -0.039 115.566 115.700 -0.157 0.000 2.374 11 S HA -0.160 4.312 4.470 0.004 0.000 0.227 11 S C 2.070 176.546 174.600 -0.207 0.000 1.037 11 S CA 1.344 59.443 58.200 -0.168 0.000 1.024 11 S CB -0.448 62.695 63.200 -0.094 0.000 0.861 11 S HN 0.378 nan 8.310 nan 0.000 0.456 12 L N 1.622 122.697 121.223 -0.247 0.000 2.044 12 L HA 0.132 4.475 4.340 0.004 0.000 0.205 12 L C 1.892 178.623 176.870 -0.231 0.000 1.075 12 L CA 1.459 56.133 54.840 -0.277 0.000 0.747 12 L CB -0.577 41.309 42.059 -0.287 0.000 0.903 12 L HN 0.273 nan 8.230 nan 0.000 0.435 13 I N -0.484 119.951 120.570 -0.225 0.000 2.335 13 I HA -0.260 3.912 4.170 0.004 0.000 0.251 13 I C 1.630 177.626 176.117 -0.200 0.000 1.129 13 I CA 1.723 62.897 61.300 -0.209 0.000 1.402 13 I CB -0.584 37.305 38.000 -0.186 0.000 1.069 13 I HN 0.488 nan 8.210 nan 0.000 0.424 14 T N -3.149 111.247 114.554 -0.264 0.000 3.186 14 T HA 0.148 4.500 4.350 0.004 0.000 0.257 14 T C 0.680 175.323 174.700 -0.095 0.000 1.029 14 T CA -0.335 61.643 62.100 -0.204 0.000 0.916 14 T CB -0.128 68.537 68.868 -0.339 0.000 1.041 14 T HN 0.136 nan 8.240 nan 0.000 0.562 15 S N 2.061 117.727 115.700 -0.055 0.000 2.562 15 S HA 0.264 4.737 4.470 0.004 0.000 0.281 15 S C 1.155 175.809 174.600 0.089 0.000 1.333 15 S CA 0.146 58.379 58.200 0.055 0.000 1.052 15 S CB 0.536 63.831 63.200 0.159 0.000 0.884 15 S HN 0.600 nan 8.310 nan 0.000 0.506 16 T N 0.233 114.836 114.554 0.082 0.000 3.228 16 T HA 0.238 4.591 4.350 0.004 0.000 0.278 16 T C 0.993 175.714 174.700 0.036 0.000 1.014 16 T CA 0.190 62.322 62.100 0.053 0.000 0.904 16 T CB -0.214 68.670 68.868 0.026 0.000 1.110 16 T HN 0.710 nan 8.240 nan 0.000 0.541 17 T N -2.900 111.688 114.554 0.055 0.000 2.966 17 T HA 0.215 4.567 4.350 0.004 0.000 0.254 17 T C 0.482 175.138 174.700 -0.074 0.000 0.961 17 T CA -0.241 61.839 62.100 -0.033 0.000 0.915 17 T CB -0.300 68.515 68.868 -0.088 0.000 1.186 17 T HN 0.465 nan 8.240 nan 0.000 0.505 18 H N 1.782 120.860 119.070 0.014 0.000 2.803 18 H HA 0.319 4.877 4.556 0.004 0.000 0.330 18 H C 0.626 175.922 175.328 -0.053 0.000 1.057 18 H CA 0.339 56.400 56.048 0.022 0.000 1.458 18 H CB 1.353 31.144 29.762 0.048 0.000 1.470 18 H HN 0.286 nan 8.280 nan 0.000 0.560 19 K N 2.819 123.184 120.400 -0.058 0.000 2.399 19 K HA 0.043 4.366 4.320 0.004 0.000 0.196 19 K C -0.347 175.957 176.600 -0.493 0.000 1.117 19 K CA 0.416 56.459 56.287 -0.408 0.000 0.965 19 K CB 0.870 32.938 32.500 -0.721 0.000 0.983 19 K HN 0.470 nan 8.250 nan 0.000 0.531 20 W N 1.733 123.155 121.300 0.205 0.000 2.554 20 W HA 0.489 5.151 4.660 0.004 0.000 0.324 20 W C -0.749 175.843 176.519 0.121 0.000 1.018 20 W CA -0.552 56.905 57.345 0.187 0.000 1.243 20 W CB 0.859 30.482 29.460 0.271 0.000 1.345 20 W HN -0.214 nan 8.180 nan 0.000 0.441 21 I N 3.753 124.444 120.570 0.203 0.000 2.410 21 I HA 0.365 4.538 4.170 0.004 0.000 0.286 21 I C -0.859 175.229 176.117 -0.049 0.000 1.009 21 I CA -0.853 60.510 61.300 0.104 0.000 1.111 21 I CB 0.961 38.983 38.000 0.036 0.000 1.262 21 I HN 0.184 nan 8.210 nan 0.000 0.443 22 F N 5.628 125.593 119.950 0.025 0.000 2.408 22 F HA 0.498 5.027 4.527 0.004 0.000 0.344 22 F C 0.146 175.654 175.800 -0.487 0.000 1.112 22 F CA -0.770 57.113 58.000 -0.196 0.000 1.096 22 F CB 1.551 40.343 39.000 -0.346 0.000 1.129 22 F HN 0.015 nan 8.300 nan 0.000 0.486 23 V N 3.130 122.903 119.914 -0.235 0.000 2.350 23 V HA 0.791 4.914 4.120 0.004 0.000 0.285 23 V C 0.158 176.088 176.094 -0.274 0.000 1.014 23 V CA -0.453 61.681 62.300 -0.276 0.000 0.831 23 V CB 0.868 32.628 31.823 -0.105 0.000 1.000 23 V HN 0.944 nan 8.190 nan 0.000 0.433 24 G N 2.260 110.832 108.800 -0.380 0.000 2.949 24 G HA2 0.954 4.916 3.960 0.004 0.000 0.285 24 G HA3 0.954 4.916 3.960 0.004 0.000 0.285 24 G C -0.319 174.702 174.900 0.202 0.000 1.395 24 G CA -0.356 44.748 45.100 0.006 0.000 0.901 24 G HN 1.314 nan 8.290 nan 0.000 0.519 25 G N -1.226 107.716 108.800 0.236 0.000 2.369 25 G HA2 0.367 4.329 3.960 0.004 0.000 0.307 25 G HA3 0.367 4.329 3.960 0.004 0.000 0.307 25 G C -0.650 174.313 174.900 0.106 0.000 1.327 25 G CA -0.288 44.905 45.100 0.156 0.000 0.963 25 G HN 0.662 nan 8.290 nan 0.000 0.590 26 K N -0.149 120.293 120.400 0.069 0.000 2.344 26 K HA 0.440 4.762 4.320 0.004 0.000 0.260 26 K C 1.203 177.835 176.600 0.053 0.000 0.988 26 K CA 0.426 56.746 56.287 0.055 0.000 0.909 26 K CB -0.002 32.518 32.500 0.034 0.000 0.968 26 K HN 1.145 nan 8.250 nan 0.000 0.505 27 G N 0.277 109.107 108.800 0.050 0.000 2.414 27 G HA2 0.294 4.257 3.960 0.004 0.000 0.236 27 G HA3 0.294 4.257 3.960 0.004 0.000 0.236 27 G C 0.789 175.707 174.900 0.031 0.000 1.293 27 G CA 0.115 45.240 45.100 0.042 0.000 0.869 27 G HN 0.986 nan 8.290 nan 0.000 0.556 28 G N -0.082 108.732 108.800 0.024 0.000 2.168 28 G HA2 -0.249 3.713 3.960 0.004 0.000 0.263 28 G HA3 -0.249 3.713 3.960 0.004 0.000 0.263 28 G C 1.284 176.192 174.900 0.013 0.000 0.977 28 G CA 1.103 46.212 45.100 0.014 0.000 0.659 28 G HN 1.968 nan 8.290 nan 0.000 0.533 29 V N -2.659 117.269 119.914 0.022 0.000 3.041 29 V HA 0.508 4.630 4.120 0.004 0.000 0.260 29 V C 1.865 177.976 176.094 0.027 0.000 1.105 29 V CA 1.628 63.943 62.300 0.025 0.000 1.125 29 V CB -0.215 31.628 31.823 0.032 0.000 0.730 29 V HN 2.267 nan 8.190 nan 0.000 0.479 30 G N 0.092 108.904 108.800 0.021 0.000 2.186 30 G HA2 -0.172 3.790 3.960 0.004 0.000 0.130 30 G HA3 -0.172 3.790 3.960 0.004 0.000 0.130 30 G C 0.415 175.335 174.900 0.034 0.000 1.031 30 G CA 0.215 45.328 45.100 0.021 0.000 0.697 30 G HN 0.461 nan 8.290 nan 0.000 0.494 31 K N -0.382 120.034 120.400 0.028 0.000 2.002 31 K HA -0.059 4.263 4.320 0.004 0.000 0.209 31 K C 2.589 179.196 176.600 0.011 0.000 1.048 31 K CA 1.957 58.258 56.287 0.023 0.000 0.930 31 K CB -0.234 32.283 32.500 0.029 0.000 0.714 31 K HN 0.298 nan 8.250 nan 0.000 0.438 32 T N 0.668 115.225 114.554 0.005 0.000 2.777 32 T HA -0.111 4.241 4.350 0.004 0.000 0.266 32 T C 1.928 176.608 174.700 -0.032 0.000 1.040 32 T CA 1.742 63.837 62.100 -0.008 0.000 1.141 32 T CB -0.332 68.533 68.868 -0.006 0.000 0.868 32 T HN 0.283 nan 8.240 nan 0.000 0.444 33 T N 1.865 116.400 114.554 -0.033 0.000 2.708 33 T HA -0.086 4.266 4.350 0.004 0.000 0.266 33 T C 2.421 177.154 174.700 0.054 0.000 1.037 33 T CA 1.479 63.554 62.100 -0.040 0.000 1.146 33 T CB -0.391 68.425 68.868 -0.086 0.000 0.865 33 T HN 0.307 nan 8.240 nan 0.000 0.435 34 S N 1.630 117.380 115.700 0.084 0.000 2.383 34 S HA -0.101 4.372 4.470 0.004 0.000 0.227 34 S C 2.554 177.166 174.600 0.021 0.000 1.026 34 S CA 1.254 59.510 58.200 0.093 0.000 0.981 34 S CB -0.394 62.852 63.200 0.076 0.000 0.818 34 S HN 0.739 nan 8.310 nan 0.000 0.472 35 S N 1.121 116.819 115.700 -0.003 0.000 2.368 35 S HA -0.117 4.355 4.470 0.004 0.000 0.224 35 S C 2.088 176.670 174.600 -0.029 0.000 1.029 35 S CA 1.109 59.291 58.200 -0.030 0.000 0.988 35 S CB -1.116 62.064 63.200 -0.034 0.000 0.838 35 S HN 0.562 nan 8.310 nan 0.000 0.462 36 C N 1.809 121.097 119.300 -0.019 0.000 2.401 36 C HA -0.031 4.431 4.460 0.004 0.000 0.276 36 C C 3.298 178.291 174.990 0.004 0.000 1.233 36 C CA 1.214 60.233 59.018 0.001 0.000 1.753 36 C CB -1.750 25.882 27.740 -0.179 0.000 2.029 36 C HN 0.673 nan 8.230 nan 0.000 0.478 37 S N 0.703 116.404 115.700 0.001 0.000 2.368 37 S HA -0.075 4.398 4.470 0.004 0.000 0.225 37 S C 1.650 176.218 174.600 -0.054 0.000 1.030 37 S CA 1.332 59.534 58.200 0.004 0.000 0.999 37 S CB -0.346 62.892 63.200 0.062 0.000 0.844 37 S HN 0.567 nan 8.310 nan 0.000 0.459 38 I N 1.625 122.156 120.570 -0.066 0.000 2.179 38 I HA -0.233 3.940 4.170 0.004 0.000 0.242 38 I C 2.676 178.695 176.117 -0.163 0.000 1.088 38 I CA 1.174 62.407 61.300 -0.111 0.000 1.357 38 I CB -0.455 37.484 38.000 -0.101 0.000 1.051 38 I HN 0.269 nan 8.210 nan 0.000 0.409 39 A N 0.829 123.565 122.820 -0.141 0.000 1.902 39 A HA -0.168 4.154 4.320 0.004 0.000 0.217 39 A C 2.284 179.725 177.584 -0.237 0.000 1.181 39 A CA 1.483 53.397 52.037 -0.205 0.000 0.623 39 A CB -0.793 18.140 19.000 -0.112 0.000 0.818 39 A HN 0.383 nan 8.150 nan 0.000 0.443 40 I N -0.655 119.850 120.570 -0.108 0.000 2.226 40 I HA -0.261 3.912 4.170 0.004 0.000 0.245 40 I C 2.726 178.759 176.117 -0.141 0.000 1.100 40 I CA 1.119 62.371 61.300 -0.079 0.000 1.374 40 I CB -0.300 37.705 38.000 0.009 0.000 1.057 40 I HN 0.312 nan 8.210 nan 0.000 0.413 41 Q N 0.107 119.817 119.800 -0.151 0.000 2.096 41 Q HA -0.194 4.148 4.340 0.004 0.000 0.204 41 Q C 2.272 178.135 176.000 -0.230 0.000 0.982 41 Q CA 1.766 57.474 55.803 -0.158 0.000 0.850 41 Q CB -0.307 28.348 28.738 -0.139 0.000 0.901 41 Q HN 0.563 nan 8.270 nan 0.000 0.422 42 M N -0.470 118.912 119.600 -0.364 0.000 2.132 42 M HA -0.122 4.361 4.480 0.004 0.000 0.263 42 M C 2.265 178.143 176.300 -0.704 0.000 1.065 42 M CA 1.480 56.437 55.300 -0.572 0.000 1.122 42 M CB -0.353 31.738 32.600 -0.848 0.000 1.365 42 M HN 0.154 nan 8.290 nan 0.000 0.411 43 A N 0.553 122.947 122.820 -0.710 0.000 1.902 43 A HA -0.119 4.203 4.320 0.004 0.000 0.217 43 A C 2.085 179.624 177.584 -0.075 0.000 1.181 43 A CA 1.363 53.203 52.037 -0.328 0.000 0.623 43 A CB -0.946 17.976 19.000 -0.131 0.000 0.818 43 A HN 0.448 nan 8.150 nan 0.000 0.443 44 L N 0.274 121.436 121.223 -0.102 0.000 2.083 44 L HA -0.148 4.195 4.340 0.004 0.000 0.209 44 L C 2.653 179.507 176.870 -0.026 0.000 1.083 44 L CA 1.653 56.466 54.840 -0.044 0.000 0.752 44 L CB -0.342 41.687 42.059 -0.050 0.000 0.899 44 L HN 0.600 nan 8.230 nan 0.000 0.433 45 S N -2.060 113.610 115.700 -0.050 0.000 2.556 45 S HA 0.064 4.537 4.470 0.004 0.000 0.216 45 S C 0.816 175.426 174.600 0.015 0.000 0.970 45 S CA -0.362 57.825 58.200 -0.022 0.000 0.912 45 S CB 0.207 63.382 63.200 -0.041 0.000 0.790 45 S HN 0.441 nan 8.310 nan 0.000 0.504 46 Q N 0.896 120.734 119.800 0.063 0.000 3.075 46 Q HA 0.279 4.622 4.340 0.004 0.000 0.318 46 Q C -2.476 173.643 176.000 0.198 0.000 0.907 46 Q CA -1.782 54.113 55.803 0.154 0.000 0.882 46 Q CB 1.496 30.403 28.738 0.280 0.000 1.386 46 Q HN 0.251 nan 8.270 nan 0.000 0.408 47 P HA -0.140 nan 4.420 nan 0.000 0.221 47 P C 0.694 178.030 177.300 0.060 0.000 1.145 47 P CA 1.248 64.398 63.100 0.083 0.000 0.795 47 P CB 0.354 32.080 31.700 0.043 0.000 0.775 48 N N -1.438 117.287 118.700 0.042 0.000 2.353 48 N HA 0.043 4.786 4.740 0.004 0.000 0.185 48 N C 0.290 175.771 175.510 -0.047 0.000 1.098 48 N CA 0.342 53.390 53.050 -0.004 0.000 0.872 48 N CB 0.081 38.563 38.487 -0.009 0.000 0.970 48 N HN 0.072 nan 8.380 nan 0.000 0.467 49 K N -0.326 120.041 120.400 -0.054 0.000 2.211 49 K HA 0.371 4.693 4.320 0.004 0.000 0.237 49 K C -0.732 175.646 176.600 -0.370 0.000 1.002 49 K CA -0.723 55.413 56.287 -0.251 0.000 0.885 49 K CB 1.459 33.742 32.500 -0.362 0.000 1.136 49 K HN -0.165 nan 8.250 nan 0.000 0.448 50 Q N 1.235 120.714 119.800 -0.536 0.000 2.340 50 Q HA 0.417 4.759 4.340 0.004 0.000 0.268 50 Q C -1.811 173.946 176.000 -0.406 0.000 1.031 50 Q CA -0.395 55.220 55.803 -0.313 0.000 0.804 50 Q CB 0.862 29.491 28.738 -0.182 0.000 1.286 50 Q HN 0.343 nan 8.270 nan 0.000 0.448 51 F N 2.518 122.553 119.950 0.142 0.000 2.508 51 F HA 0.530 5.059 4.527 0.004 0.000 0.325 51 F C -0.539 175.197 175.800 -0.106 0.000 1.090 51 F CA -0.871 57.141 58.000 0.021 0.000 0.945 51 F CB 1.426 40.395 39.000 -0.052 0.000 1.156 51 F HN 0.320 nan 8.300 nan 0.000 0.463 52 L N 4.671 125.769 121.223 -0.209 0.000 2.343 52 L HA 0.475 4.817 4.340 0.004 0.000 0.278 52 L C -1.586 175.023 176.870 -0.436 0.000 0.996 52 L CA -1.093 53.390 54.840 -0.596 0.000 0.831 52 L CB 1.583 42.982 42.059 -1.099 0.000 1.232 52 L HN 0.487 nan 8.230 nan 0.000 0.413 53 L N 6.863 127.859 121.223 -0.378 0.000 2.260 53 L HA 0.476 4.818 4.340 0.004 0.000 0.289 53 L C -0.551 176.090 176.870 -0.383 0.000 1.057 53 L CA 0.231 54.869 54.840 -0.337 0.000 0.811 53 L CB 1.106 43.027 42.059 -0.231 0.000 1.184 53 L HN 0.511 nan 8.230 nan 0.000 0.429 54 I N 3.822 124.144 120.570 -0.414 0.000 2.433 54 I HA 0.380 4.552 4.170 0.004 0.000 0.292 54 I C -0.439 175.591 176.117 -0.144 0.000 1.001 54 I CA -0.301 60.808 61.300 -0.318 0.000 1.119 54 I CB 1.839 39.611 38.000 -0.379 0.000 1.289 54 I HN 0.693 nan 8.210 nan 0.000 0.438 55 S N 4.140 119.808 115.700 -0.053 0.000 2.452 55 S HA 0.241 4.714 4.470 0.004 0.000 0.284 55 S C 0.804 175.511 174.600 0.178 0.000 1.171 55 S CA -0.117 58.142 58.200 0.098 0.000 1.064 55 S CB 0.648 63.983 63.200 0.225 0.000 0.967 55 S HN 0.767 nan 8.310 nan 0.000 0.484 56 T N 0.684 115.303 114.554 0.109 0.000 3.145 56 T HA 0.187 4.539 4.350 0.004 0.000 0.255 56 T C 0.078 174.749 174.700 -0.049 0.000 1.039 56 T CA -0.438 61.670 62.100 0.013 0.000 0.928 56 T CB -0.152 68.639 68.868 -0.128 0.000 1.029 56 T HN 0.548 nan 8.240 nan 0.000 0.554 57 D N 2.563 122.938 120.400 -0.041 0.000 2.325 57 D HA 0.245 4.888 4.640 0.004 0.000 0.251 57 D C -1.710 174.355 176.300 -0.391 0.000 1.196 57 D CA -2.477 51.442 54.000 -0.134 0.000 0.866 57 D CB 1.970 42.732 40.800 -0.063 0.000 1.101 57 D HN 0.004 nan 8.370 nan 0.000 0.476 58 P HA -0.006 nan 4.420 nan 0.000 0.222 58 P C -0.251 176.778 177.300 -0.450 0.000 1.147 58 P CA 0.633 63.485 63.100 -0.414 0.000 0.790 58 P CB 0.224 31.796 31.700 -0.214 0.000 0.780 59 A N 0.738 123.384 122.820 -0.291 0.000 2.650 59 A HA 0.178 4.500 4.320 0.004 0.000 0.320 59 A C -0.103 177.394 177.584 -0.145 0.000 1.466 59 A CA -0.328 51.605 52.037 -0.173 0.000 1.099 59 A CB -0.914 18.036 19.000 -0.083 0.000 1.136 59 A HN 0.110 nan 8.150 nan 0.000 0.532 60 H N 1.717 120.797 119.070 0.018 0.000 2.652 60 H HA 0.189 4.747 4.556 0.004 0.000 0.349 60 H C 0.023 175.376 175.328 0.041 0.000 1.099 60 H CA -0.019 56.047 56.048 0.030 0.000 1.417 60 H CB 1.084 30.873 29.762 0.045 0.000 1.457 60 H HN 0.676 nan 8.280 nan 0.000 0.568 61 N N 2.080 120.888 118.700 0.181 0.000 2.143 61 N HA 0.054 4.796 4.740 0.004 0.000 0.229 61 N C 1.635 177.230 175.510 0.141 0.000 1.294 61 N CA -0.002 53.122 53.050 0.123 0.000 0.883 61 N CB 0.873 39.398 38.487 0.063 0.000 1.148 61 N HN 0.445 nan 8.380 nan 0.000 0.511 62 L N 0.373 121.705 121.223 0.182 0.000 2.056 62 L HA -0.076 4.267 4.340 0.004 0.000 0.207 62 L C 2.068 179.224 176.870 0.477 0.000 1.078 62 L CA 1.068 56.051 54.840 0.239 0.000 0.749 62 L CB -0.293 41.822 42.059 0.093 0.000 0.901 62 L HN 0.037 nan 8.230 nan 0.000 0.433 63 S N -0.226 115.763 115.700 0.482 0.000 2.359 63 S HA -0.200 4.272 4.470 0.004 0.000 0.224 63 S C 1.545 176.271 174.600 0.209 0.000 1.035 63 S CA 1.471 59.888 58.200 0.361 0.000 1.018 63 S CB -0.365 62.930 63.200 0.158 0.000 0.876 63 S HN 0.444 nan 8.310 nan 0.000 0.448 64 D N 1.805 122.295 120.400 0.150 0.000 2.123 64 D HA -0.079 4.563 4.640 0.004 0.000 0.196 64 D C 2.132 178.471 176.300 0.065 0.000 0.992 64 D CA 1.381 55.431 54.000 0.083 0.000 0.833 64 D CB -0.446 40.389 40.800 0.059 0.000 0.954 64 D HN 0.426 nan 8.370 nan 0.000 0.455 65 A N -0.008 122.852 122.820 0.066 0.000 1.897 65 A HA -0.097 4.226 4.320 0.004 0.000 0.215 65 A C 1.948 179.463 177.584 -0.114 0.000 1.181 65 A CA 0.866 52.861 52.037 -0.070 0.000 0.620 65 A CB -0.756 18.146 19.000 -0.163 0.000 0.821 65 A HN 0.143 nan 8.150 nan 0.000 0.443 66 F N -0.622 119.402 119.950 0.122 0.000 2.512 66 F HA 0.296 4.825 4.527 0.004 0.000 0.296 66 F C 1.846 177.679 175.800 0.055 0.000 1.110 66 F CA 0.757 58.831 58.000 0.123 0.000 1.446 66 F CB -0.054 39.105 39.000 0.266 0.000 1.092 66 F HN 0.368 nan 8.300 nan 0.000 0.554 67 G N 1.411 110.320 108.800 0.181 0.000 2.225 67 G HA2 -0.236 3.726 3.960 0.004 0.000 0.264 67 G HA3 -0.236 3.726 3.960 0.004 0.000 0.264 67 G C -0.166 174.740 174.900 0.011 0.000 1.060 67 G CA 0.421 45.565 45.100 0.073 0.000 0.833 67 G HN 0.504 nan 8.290 nan 0.000 0.498 68 E N -2.065 118.096 120.200 -0.065 0.000 2.437 68 E HA 0.701 5.053 4.350 0.004 0.000 0.280 68 E C -0.861 175.443 176.600 -0.493 0.000 1.044 68 E CA -1.471 54.780 56.400 -0.248 0.000 0.826 68 E CB 0.955 30.491 29.700 -0.274 0.000 1.358 68 E HN 0.101 nan 8.360 nan 0.000 0.459 69 K N 1.129 121.237 120.400 -0.487 0.000 2.234 69 K HA 0.426 4.748 4.320 0.004 0.000 0.277 69 K C -1.864 174.387 176.600 -0.583 0.000 1.038 69 K CA -0.248 55.794 56.287 -0.408 0.000 0.888 69 K CB 0.277 32.665 32.500 -0.187 0.000 1.091 69 K HN 0.400 nan 8.250 nan 0.000 0.467 70 F N 1.364 121.296 119.950 -0.030 0.000 2.585 70 F HA 0.814 5.343 4.527 0.004 0.000 0.350 70 F C 1.182 176.940 175.800 -0.070 0.000 1.074 70 F CA -0.203 57.762 58.000 -0.059 0.000 1.032 70 F CB 1.897 40.850 39.000 -0.078 0.000 1.330 70 F HN 0.631 nan 8.300 nan 0.000 0.495 71 G N 0.006 108.883 108.800 0.129 0.000 2.664 71 G HA2 0.285 4.248 3.960 0.004 0.000 0.303 71 G HA3 0.285 4.248 3.960 0.004 0.000 0.303 71 G C -0.329 174.567 174.900 -0.007 0.000 1.243 71 G CA -0.585 44.531 45.100 0.027 0.000 0.826 71 G HN 0.411 nan 8.290 nan 0.000 0.498 72 K N 0.096 120.498 120.400 0.003 0.000 2.211 72 K HA 0.054 4.377 4.320 0.004 0.000 0.203 72 K C 0.030 176.645 176.600 0.024 0.000 1.050 72 K CA 1.135 57.428 56.287 0.010 0.000 0.945 72 K CB -0.029 32.488 32.500 0.028 0.000 0.732 72 K HN 0.375 nan 8.250 nan 0.000 0.451 73 D N 0.429 120.850 120.400 0.035 0.000 2.192 73 D HA 0.254 4.897 4.640 0.004 0.000 0.246 73 D C -0.766 175.569 176.300 0.059 0.000 1.042 73 D CA -0.231 53.800 54.000 0.052 0.000 0.847 73 D CB 1.662 42.493 40.800 0.051 0.000 1.186 73 D HN 0.217 nan 8.370 nan 0.000 0.461 74 A N 2.964 125.828 122.820 0.073 0.000 2.498 74 A HA 0.326 4.648 4.320 0.004 0.000 0.239 74 A C 0.254 177.904 177.584 0.109 0.000 1.068 74 A CA 0.239 52.313 52.037 0.063 0.000 0.766 74 A CB 0.230 19.302 19.000 0.121 0.000 1.003 74 A HN 0.553 nan 8.150 nan 0.000 0.497 75 R N 1.068 121.636 120.500 0.113 0.000 2.698 75 R HA 0.346 4.688 4.340 0.004 0.000 0.275 75 R C -0.832 175.548 176.300 0.133 0.000 1.001 75 R CA -1.064 55.123 56.100 0.145 0.000 0.896 75 R CB 1.661 32.070 30.300 0.181 0.000 1.218 75 R HN 0.639 nan 8.270 nan 0.000 0.462 76 K N 1.126 121.587 120.400 0.101 0.000 2.380 76 K HA 0.105 4.427 4.320 0.004 0.000 0.267 76 K C -0.065 176.573 176.600 0.063 0.000 0.990 76 K CA -0.133 56.190 56.287 0.060 0.000 0.946 76 K CB 0.663 33.188 32.500 0.042 0.000 0.937 76 K HN 0.256 nan 8.250 nan 0.000 0.491 77 V N 2.890 122.779 119.914 -0.042 0.000 2.508 77 V HA -0.004 4.118 4.120 0.004 0.000 0.281 77 V C 0.453 176.514 176.094 -0.055 0.000 1.041 77 V CA -0.157 62.068 62.300 -0.124 0.000 1.016 77 V CB 0.788 32.367 31.823 -0.406 0.000 0.984 77 V HN 0.668 nan 8.190 nan 0.000 0.478 78 T N 4.892 119.429 114.554 -0.029 0.000 2.829 78 T HA 0.383 4.735 4.350 0.004 0.000 0.293 78 T C 1.178 175.883 174.700 0.009 0.000 0.970 78 T CA 1.080 63.175 62.100 -0.009 0.000 1.168 78 T CB 0.347 69.209 68.868 -0.011 0.000 0.911 78 T HN 1.333 nan 8.240 nan 0.000 0.535 79 G N 3.243 112.050 108.800 0.011 0.000 2.179 79 G HA2 -0.170 3.792 3.960 0.004 0.000 0.220 79 G HA3 -0.170 3.792 3.960 0.004 0.000 0.220 79 G C 0.023 174.935 174.900 0.020 0.000 0.990 79 G CA -0.535 44.578 45.100 0.021 0.000 0.646 79 G HN 0.556 nan 8.290 nan 0.000 0.517 80 M N 0.573 120.179 119.600 0.009 0.000 2.393 80 M HA 0.462 4.945 4.480 0.004 0.000 0.316 80 M C 0.374 176.684 176.300 0.017 0.000 1.087 80 M CA -0.801 54.506 55.300 0.013 0.000 0.937 80 M CB 1.491 34.091 32.600 0.001 0.000 1.668 80 M HN -0.020 nan 8.290 nan 0.000 0.438 81 N N 0.962 119.678 118.700 0.026 0.000 2.373 81 N HA -0.014 4.729 4.740 0.004 0.000 0.181 81 N C 0.642 176.179 175.510 0.045 0.000 1.082 81 N CA 0.598 53.664 53.050 0.027 0.000 0.885 81 N CB 0.311 38.810 38.487 0.021 0.000 0.977 81 N HN 0.588 nan 8.380 nan 0.000 0.462 82 N N -0.027 118.716 118.700 0.072 0.000 2.166 82 N HA 0.102 4.844 4.740 0.004 0.000 0.213 82 N C -0.970 174.663 175.510 0.206 0.000 1.222 82 N CA -0.095 53.035 53.050 0.133 0.000 0.900 82 N CB 0.739 39.318 38.487 0.153 0.000 1.055 82 N HN 0.014 nan 8.380 nan 0.000 0.515 83 L N 0.638 121.933 121.223 0.120 0.000 2.410 83 L HA 0.663 5.006 4.340 0.004 0.000 0.270 83 L C -1.091 175.776 176.870 -0.004 0.000 0.983 83 L CA -0.332 54.557 54.840 0.082 0.000 0.822 83 L CB 1.912 43.972 42.059 0.001 0.000 1.285 83 L HN -0.135 nan 8.230 nan 0.000 0.409 84 S N 2.828 118.505 115.700 -0.039 0.000 2.566 84 S HA 0.790 5.262 4.470 0.004 0.000 0.298 84 S C -1.135 173.255 174.600 -0.351 0.000 1.083 84 S CA -0.550 57.573 58.200 -0.127 0.000 0.978 84 S CB 1.627 64.849 63.200 0.035 0.000 1.073 84 S HN 0.751 nan 8.310 nan 0.000 0.491 85 C N 2.472 121.477 119.300 -0.491 0.000 2.614 85 C HA 0.798 5.260 4.460 0.004 0.000 0.320 85 C C -0.244 174.462 174.990 -0.474 0.000 1.200 85 C CA -0.706 57.880 59.018 -0.720 0.000 1.700 85 C CB 1.095 27.859 27.740 -1.627 0.000 2.275 85 C HN 0.942 nan 8.230 nan 0.000 0.492 86 M N 1.986 121.357 119.600 -0.382 0.000 2.378 86 M HA 0.457 4.939 4.480 0.004 0.000 0.289 86 M C -1.693 174.463 176.300 -0.240 0.000 1.136 86 M CA -0.007 55.161 55.300 -0.219 0.000 0.917 86 M CB 1.790 34.282 32.600 -0.181 0.000 1.669 86 M HN 0.778 nan 8.290 nan 0.000 0.461 87 E N 4.814 124.863 120.200 -0.253 0.000 2.207 87 E HA 0.359 4.712 4.350 0.004 0.000 0.250 87 E C -0.910 175.441 176.600 -0.415 0.000 0.890 87 E CA -0.467 55.567 56.400 -0.611 0.000 0.749 87 E CB 2.129 31.326 29.700 -0.838 0.000 1.193 87 E HN 0.690 nan 8.360 nan 0.000 0.423 88 I N 2.696 123.173 120.570 -0.156 0.000 2.741 88 I HA -0.105 4.067 4.170 0.004 0.000 0.288 88 I C -0.110 176.096 176.117 0.148 0.000 1.192 88 I CA 0.751 62.076 61.300 0.042 0.000 1.426 88 I CB 0.329 38.388 38.000 0.098 0.000 1.367 88 I HN 0.438 nan 8.210 nan 0.000 0.563 89 D N 9.686 130.141 120.400 0.092 0.000 2.477 89 D HA 0.301 4.943 4.640 0.004 0.000 0.239 89 D C -1.881 174.468 176.300 0.082 0.000 1.102 89 D CA -2.319 51.743 54.000 0.102 0.000 0.901 89 D CB 1.472 42.312 40.800 0.066 0.000 1.026 89 D HN 0.200 nan 8.370 nan 0.000 0.515 90 P HA -0.204 nan 4.420 nan 0.000 0.213 90 P C 1.593 178.924 177.300 0.053 0.000 1.170 90 P CA 1.770 64.909 63.100 0.065 0.000 0.902 90 P CB 0.101 31.834 31.700 0.054 0.000 0.789 91 S N -0.320 115.408 115.700 0.046 0.000 2.374 91 S HA -0.244 4.228 4.470 0.004 0.000 0.227 91 S C 2.104 176.727 174.600 0.038 0.000 1.037 91 S CA 1.702 59.925 58.200 0.038 0.000 1.024 91 S CB -1.563 61.657 63.200 0.033 0.000 0.861 91 S HN 0.151 nan 8.310 nan 0.000 0.456 92 A N 2.232 125.077 122.820 0.041 0.000 1.877 92 A HA 0.265 4.587 4.320 0.004 0.000 0.216 92 A C 2.626 180.234 177.584 0.039 0.000 1.186 92 A CA 2.034 54.093 52.037 0.038 0.000 0.620 92 A CB -1.611 17.412 19.000 0.038 0.000 0.822 92 A HN 1.007 nan 8.150 nan 0.000 0.443 93 A N -0.272 122.575 122.820 0.046 0.000 1.877 93 A HA -0.058 4.265 4.320 0.004 0.000 0.216 93 A C 2.184 179.794 177.584 0.044 0.000 1.186 93 A CA 1.548 53.614 52.037 0.048 0.000 0.620 93 A CB -0.647 18.389 19.000 0.060 0.000 0.822 93 A HN 0.475 nan 8.150 nan 0.000 0.443 94 L N -0.562 120.687 121.223 0.043 0.000 2.083 94 L HA -0.199 4.143 4.340 0.004 0.000 0.209 94 L C 2.650 179.539 176.870 0.032 0.000 1.083 94 L CA 1.873 56.736 54.840 0.038 0.000 0.752 94 L CB -0.429 41.652 42.059 0.037 0.000 0.899 94 L HN 0.495 nan 8.230 nan 0.000 0.433 95 K N 0.200 120.618 120.400 0.030 0.000 2.057 95 K HA -0.215 4.108 4.320 0.004 0.000 0.207 95 K C 1.596 178.210 176.600 0.024 0.000 1.049 95 K CA 1.891 58.194 56.287 0.025 0.000 0.931 95 K CB -0.021 32.494 32.500 0.024 0.000 0.714 95 K HN 0.264 nan 8.250 nan 0.000 0.440 96 D N 0.573 120.989 120.400 0.027 0.000 2.144 96 D HA -0.138 4.505 4.640 0.004 0.000 0.200 96 D C 2.014 178.329 176.300 0.025 0.000 0.978 96 D CA 1.184 55.199 54.000 0.025 0.000 0.833 96 D CB -0.114 40.702 40.800 0.027 0.000 0.961 96 D HN 0.318 nan 8.370 nan 0.000 0.470 97 M N 0.513 120.130 119.600 0.028 0.000 2.080 97 M HA -0.169 4.313 4.480 0.004 0.000 0.260 97 M C 2.021 178.335 176.300 0.023 0.000 1.068 97 M CA 1.021 56.338 55.300 0.027 0.000 1.109 97 M CB -0.251 32.368 32.600 0.033 0.000 1.342 97 M HN -0.058 nan 8.290 nan 0.000 0.405 98 N N 0.708 119.422 118.700 0.023 0.000 2.120 98 N HA -0.172 4.570 4.740 0.004 0.000 0.188 98 N C 1.126 176.646 175.510 0.017 0.000 1.024 98 N CA 1.631 54.693 53.050 0.020 0.000 0.852 98 N CB -0.283 38.215 38.487 0.019 0.000 1.003 98 N HN 0.226 nan 8.380 nan 0.000 0.424 99 D N 0.251 120.662 120.400 0.017 0.000 2.104 99 D HA -0.125 4.517 4.640 0.004 0.000 0.194 99 D C 2.047 178.355 176.300 0.014 0.000 0.994 99 D CA 1.048 55.057 54.000 0.015 0.000 0.830 99 D CB -0.205 40.603 40.800 0.015 0.000 0.959 99 D HN 0.416 nan 8.370 nan 0.000 0.452 100 M N 0.112 119.721 119.600 0.015 0.000 2.254 100 M HA -0.027 4.455 4.480 0.004 0.000 0.265 100 M C 2.281 178.589 176.300 0.012 0.000 1.066 100 M CA 0.993 56.301 55.300 0.013 0.000 1.123 100 M CB -0.142 32.466 32.600 0.014 0.000 1.388 100 M HN -0.041 nan 8.290 nan 0.000 0.425 101 A N 0.286 123.114 122.820 0.014 0.000 1.877 101 A HA -0.088 4.235 4.320 0.004 0.000 0.216 101 A C 2.265 179.856 177.584 0.011 0.000 1.186 101 A CA 1.566 53.611 52.037 0.013 0.000 0.620 101 A CB -0.940 18.068 19.000 0.014 0.000 0.822 101 A HN 0.285 nan 8.150 nan 0.000 0.443 102 V N -0.424 119.497 119.914 0.011 0.000 2.358 102 V HA -0.159 3.964 4.120 0.004 0.000 0.246 102 V C 2.440 178.539 176.094 0.009 0.000 1.047 102 V CA 2.295 64.601 62.300 0.010 0.000 1.035 102 V CB -0.443 31.387 31.823 0.010 0.000 0.658 102 V HN 0.517 nan 8.190 nan 0.000 0.452 103 S N -1.783 113.922 115.700 0.009 0.000 2.535 103 S HA 0.220 4.692 4.470 0.004 0.000 0.214 103 S C 0.875 175.479 174.600 0.007 0.000 0.980 103 S CA 0.056 58.261 58.200 0.008 0.000 0.907 103 S CB 0.229 63.433 63.200 0.008 0.000 0.790 103 S HN 0.337 nan 8.310 nan 0.000 0.510 119 S N 1.686 117.393 115.700 0.012 0.000 2.408 119 S HA -0.228 4.244 4.470 0.004 0.000 0.241 119 S C 2.402 177.009 174.600 0.012 0.000 1.080 119 S CA 2.059 60.266 58.200 0.012 0.000 1.109 119 S CB -0.239 62.968 63.200 0.011 0.000 0.966 119 S HN 0.556 nan 8.310 nan 0.000 0.449 120 L N 0.285 121.516 121.223 0.014 0.000 2.275 120 L HA 0.023 4.366 4.340 0.004 0.000 0.215 120 L C 1.934 178.813 176.870 0.015 0.000 1.119 120 L CA 0.730 55.579 54.840 0.015 0.000 0.790 120 L CB -0.219 41.850 42.059 0.017 0.000 0.919 120 L HN 0.392 nan 8.230 nan 0.000 0.443 121 L N -2.187 119.045 121.223 0.015 0.000 2.470 121 L HA 0.023 4.365 4.340 0.004 0.000 0.219 121 L C 2.295 179.173 176.870 0.013 0.000 1.071 121 L CA 0.011 54.860 54.840 0.015 0.000 0.850 121 L CB -0.248 41.820 42.059 0.015 0.000 1.040 121 L HN 0.101 nan 8.230 nan 0.000 0.475 122 Q N 1.352 121.159 119.800 0.012 0.000 2.096 122 Q HA -0.122 4.221 4.340 0.004 0.000 0.204 122 Q C 1.905 177.911 176.000 0.010 0.000 0.982 122 Q CA 1.936 57.745 55.803 0.010 0.000 0.850 122 Q CB -0.277 28.467 28.738 0.010 0.000 0.901 122 Q HN 0.400 nan 8.270 nan 0.000 0.422 123 G N -2.013 106.794 108.800 0.010 0.000 3.284 123 G HA2 0.326 4.288 3.960 0.004 0.000 0.236 123 G HA3 0.326 4.288 3.960 0.004 0.000 0.236 123 G C 0.703 175.610 174.900 0.011 0.000 1.158 123 G CA 0.133 45.239 45.100 0.010 0.000 0.774 123 G HN 0.608 nan 8.290 nan 0.000 0.545 124 G N -0.910 107.897 108.800 0.012 0.000 2.168 124 G HA2 -0.027 3.935 3.960 0.004 0.000 0.257 124 G HA3 -0.027 3.935 3.960 0.004 0.000 0.257 124 G C 0.900 175.808 174.900 0.014 0.000 0.997 124 G CA 0.484 45.592 45.100 0.013 0.000 0.708 124 G HN 1.316 nan 8.290 nan 0.000 0.520 125 A N -0.780 122.048 122.820 0.014 0.000 2.465 125 A HA 0.635 4.957 4.320 0.004 0.000 0.255 125 A C 1.927 179.520 177.584 0.016 0.000 1.274 125 A CA 1.034 53.080 52.037 0.014 0.000 0.920 125 A CB 0.028 19.035 19.000 0.013 0.000 1.033 125 A HN 1.200 nan 8.150 nan 0.000 0.516 126 L N 0.252 121.486 121.223 0.018 0.000 2.010 126 L HA -0.254 4.088 4.340 0.004 0.000 0.219 126 L C 2.504 179.387 176.870 0.022 0.000 1.077 126 L CA 2.782 57.634 54.840 0.020 0.000 0.773 126 L CB -0.573 41.499 42.059 0.022 0.000 0.892 126 L HN 0.380 nan 8.230 nan 0.000 0.436 127 A N -1.310 121.523 122.820 0.022 0.000 1.902 127 A HA -0.253 4.069 4.320 0.004 0.000 0.217 127 A C 2.173 179.770 177.584 0.021 0.000 1.181 127 A CA 1.846 53.897 52.037 0.024 0.000 0.623 127 A CB -0.914 18.100 19.000 0.024 0.000 0.818 127 A HN 0.615 nan 8.150 nan 0.000 0.443 128 D N -0.037 120.374 120.400 0.018 0.000 2.117 128 D HA -0.075 4.568 4.640 0.004 0.000 0.198 128 D C 1.862 178.172 176.300 0.016 0.000 0.982 128 D CA 1.101 55.111 54.000 0.016 0.000 0.828 128 D CB -0.111 40.698 40.800 0.014 0.000 0.967 128 D HN 0.452 nan 8.370 nan 0.000 0.464 129 L N -0.917 120.316 121.223 0.016 0.000 2.240 129 L HA 0.002 4.344 4.340 0.004 0.000 0.211 129 L C 2.255 179.135 176.870 0.018 0.000 1.106 129 L CA 1.005 55.855 54.840 0.016 0.000 0.793 129 L CB -0.004 42.065 42.059 0.016 0.000 0.927 129 L HN -0.004 nan 8.230 nan 0.000 0.446 130 T N -1.706 112.861 114.554 0.020 0.000 2.993 130 T HA 0.139 4.491 4.350 0.004 0.000 0.260 130 T C 1.609 176.324 174.700 0.025 0.000 0.939 130 T CA 0.538 62.652 62.100 0.023 0.000 0.886 130 T CB 0.252 69.136 68.868 0.026 0.000 1.209 130 T HN 0.305 nan 8.240 nan 0.000 0.518 131 G N 0.382 109.196 108.800 0.024 0.000 2.498 131 G HA2 -0.066 3.897 3.960 0.004 0.000 0.219 131 G HA3 -0.066 3.897 3.960 0.004 0.000 0.219 131 G C 1.343 176.255 174.900 0.020 0.000 1.119 131 G CA 0.974 46.089 45.100 0.025 0.000 0.766 131 G HN 0.510 nan 8.290 nan 0.000 0.552 132 S N -0.391 115.319 115.700 0.017 0.000 2.559 132 S HA 0.330 4.802 4.470 0.004 0.000 0.226 132 S C 0.665 175.273 174.600 0.013 0.000 1.000 132 S CA -0.627 57.580 58.200 0.012 0.000 0.948 132 S CB 0.231 63.437 63.200 0.010 0.000 0.870 132 S HN 0.255 nan 8.310 nan 0.000 0.497 133 I N 3.893 124.473 120.570 0.018 0.000 2.587 133 I HA 0.103 4.275 4.170 0.004 0.000 0.284 133 I C -2.402 173.727 176.117 0.021 0.000 1.134 133 I CA -1.873 59.438 61.300 0.020 0.000 1.410 133 I CB 0.274 38.288 38.000 0.023 0.000 1.392 133 I HN -0.067 nan 8.210 nan 0.000 0.545 134 P HA 0.032 nan 4.420 nan 0.000 0.262 134 P C 0.822 178.148 177.300 0.043 0.000 1.182 134 P CA 0.657 63.775 63.100 0.029 0.000 0.761 134 P CB 0.640 32.365 31.700 0.042 0.000 0.795 135 G N 2.909 111.739 108.800 0.049 0.000 2.238 135 G HA2 -0.298 3.664 3.960 0.004 0.000 0.217 135 G HA3 -0.298 3.664 3.960 0.004 0.000 0.217 135 G C 0.856 175.792 174.900 0.060 0.000 0.996 135 G CA 0.184 45.323 45.100 0.065 0.000 0.632 135 G HN 0.524 nan 8.290 nan 0.000 0.503 136 I N 2.134 122.731 120.570 0.045 0.000 2.286 136 I HA -0.006 4.166 4.170 0.004 0.000 0.248 136 I C 2.127 178.279 176.117 0.059 0.000 1.115 136 I CA 2.534 63.865 61.300 0.050 0.000 1.392 136 I CB -0.162 37.862 38.000 0.039 0.000 1.065 136 I HN 0.359 nan 8.210 nan 0.000 0.418 137 D N 0.054 120.476 120.400 0.036 0.000 2.144 137 D HA -0.191 4.451 4.640 0.004 0.000 0.200 137 D C 1.868 178.195 176.300 0.046 0.000 0.978 137 D CA 1.207 55.222 54.000 0.025 0.000 0.833 137 D CB -0.038 40.743 40.800 -0.031 0.000 0.961 137 D HN 0.424 nan 8.370 nan 0.000 0.470 138 E N 1.106 121.358 120.200 0.087 0.000 2.152 138 E HA -0.032 4.321 4.350 0.004 0.000 0.192 138 E C 2.055 178.836 176.600 0.301 0.000 0.983 138 E CA 0.763 57.282 56.400 0.198 0.000 0.818 138 E CB -0.252 29.607 29.700 0.264 0.000 0.758 138 E HN 0.213 nan 8.360 nan 0.000 0.467 139 A N 0.505 123.443 122.820 0.196 0.000 1.877 139 A HA -0.136 4.187 4.320 0.004 0.000 0.216 139 A C 2.152 179.887 177.584 0.251 0.000 1.186 139 A CA 1.105 53.263 52.037 0.201 0.000 0.620 139 A CB -0.605 18.466 19.000 0.120 0.000 0.822 139 A HN 0.209 nan 8.150 nan 0.000 0.443 140 L N -0.707 120.626 121.223 0.184 0.000 2.109 140 L HA -0.098 4.245 4.340 0.004 0.000 0.207 140 L C 2.806 179.794 176.870 0.196 0.000 1.086 140 L CA 1.172 56.112 54.840 0.167 0.000 0.760 140 L CB -0.370 41.759 42.059 0.116 0.000 0.910 140 L HN 0.327 nan 8.230 nan 0.000 0.437 141 S N -0.148 115.662 115.700 0.185 0.000 2.370 141 S HA -0.210 4.262 4.470 0.004 0.000 0.226 141 S C 1.773 176.617 174.600 0.406 0.000 1.033 141 S CA 1.421 59.721 58.200 0.167 0.000 1.011 141 S CB -0.340 62.762 63.200 -0.164 0.000 0.852 141 S HN 0.346 nan 8.310 nan 0.000 0.457 142 F N 1.909 122.115 119.950 0.426 0.000 2.186 142 F HA 0.014 4.543 4.527 0.003 0.000 0.299 142 F C 2.133 178.058 175.800 0.208 0.000 1.090 142 F CA 1.184 59.416 58.000 0.387 0.000 1.307 142 F CB -0.323 38.838 39.000 0.269 0.000 1.019 142 F HN 0.118 nan 8.300 nan 0.000 0.489 143 M N -0.298 119.448 119.600 0.243 0.000 2.149 143 M HA -0.215 4.267 4.480 0.004 0.000 0.261 143 M C 2.120 178.470 176.300 0.084 0.000 1.064 143 M CA 1.885 57.256 55.300 0.118 0.000 1.102 143 M CB -0.499 32.188 32.600 0.144 0.000 1.369 143 M HN 0.092 nan 8.290 nan 0.000 0.408 144 E N 0.417 120.703 120.200 0.143 0.000 2.077 144 E HA -0.124 4.229 4.350 0.004 0.000 0.193 144 E C 1.772 178.494 176.600 0.203 0.000 0.989 144 E CA 1.271 57.778 56.400 0.177 0.000 0.800 144 E CB -0.287 29.515 29.700 0.171 0.000 0.746 144 E HN 0.249 nan 8.360 nan 0.000 0.452 145 V N 0.692 120.692 119.914 0.143 0.000 2.252 145 V HA -0.340 3.783 4.120 0.004 0.000 0.249 145 V C 2.466 178.569 176.094 0.014 0.000 1.056 145 V CA 2.316 64.662 62.300 0.078 0.000 1.022 145 V CB -0.537 31.224 31.823 -0.105 0.000 0.641 145 V HN 0.387 nan 8.190 nan 0.000 0.445 146 M N -0.880 118.617 119.600 -0.171 0.000 2.267 146 M HA -0.231 4.251 4.480 0.004 0.000 0.263 146 M C 2.182 178.511 176.300 0.048 0.000 1.063 146 M CA 1.757 56.978 55.300 -0.132 0.000 1.090 146 M CB -0.492 31.996 32.600 -0.187 0.000 1.392 146 M HN 0.292 nan 8.290 nan 0.000 0.422 147 K N -0.794 119.682 120.400 0.126 0.000 2.103 147 K HA -0.097 4.225 4.320 0.004 0.000 0.204 147 K C 1.728 178.425 176.600 0.162 0.000 1.052 147 K CA 0.921 57.288 56.287 0.134 0.000 0.945 147 K CB -0.175 32.408 32.500 0.139 0.000 0.722 147 K HN 0.521 nan 8.250 nan 0.000 0.443 148 H N 0.096 119.273 119.070 0.179 0.000 2.502 148 H HA 0.009 4.567 4.556 0.004 0.000 0.283 148 H C 1.963 177.430 175.328 0.232 0.000 1.015 148 H CA 0.490 56.674 56.048 0.226 0.000 1.298 148 H CB 0.313 30.269 29.762 0.324 0.000 1.411 148 H HN 0.086 nan 8.280 nan 0.000 0.556 149 I N 1.477 122.262 120.570 0.359 0.000 2.133 149 I HA -0.239 3.933 4.170 0.004 0.000 0.238 149 I C 2.215 178.410 176.117 0.130 0.000 1.074 149 I CA 1.265 62.715 61.300 0.249 0.000 1.342 149 I CB -0.667 37.424 38.000 0.152 0.000 1.053 149 I HN 0.137 nan 8.210 nan 0.000 0.404 150 K N 0.146 120.596 120.400 0.084 0.000 2.218 150 K HA -0.170 4.152 4.320 0.004 0.000 0.205 150 K C 0.447 177.062 176.600 0.026 0.000 1.046 150 K CA 1.174 57.486 56.287 0.041 0.000 0.933 150 K CB 0.055 32.570 32.500 0.026 0.000 0.728 150 K HN 0.335 nan 8.250 nan 0.000 0.454 161 D N 0.566 120.878 120.400 -0.146 0.000 2.162 161 D HA 0.056 4.698 4.640 0.004 0.000 0.205 161 D C 0.336 176.466 176.300 -0.285 0.000 0.964 161 D CA 1.407 55.257 54.000 -0.251 0.000 0.847 161 D CB 0.502 41.084 40.800 -0.362 0.000 0.988 161 D HN 0.398 nan 8.370 nan 0.000 0.480 162 T N 0.455 114.823 114.554 -0.309 0.000 2.916 162 T HA 0.451 4.803 4.350 0.004 0.000 0.298 162 T C -0.550 174.055 174.700 -0.158 0.000 1.031 162 T CA -0.567 61.412 62.100 -0.203 0.000 0.993 162 T CB 3.074 71.961 68.868 0.032 0.000 1.045 162 T HN -0.339 nan 8.240 nan 0.000 0.454 163 V N 4.063 123.829 119.914 -0.246 0.000 2.409 163 V HA 0.537 4.660 4.120 0.004 0.000 0.291 163 V C -0.510 175.381 176.094 -0.338 0.000 1.020 163 V CA -0.760 61.323 62.300 -0.362 0.000 0.848 163 V CB 1.395 32.948 31.823 -0.450 0.000 0.990 163 V HN 0.764 nan 8.190 nan 0.000 0.430 164 I N 5.114 125.456 120.570 -0.381 0.000 2.354 164 I HA 0.459 4.631 4.170 0.004 0.000 0.292 164 I C -0.716 175.131 176.117 -0.450 0.000 0.989 164 I CA -0.113 61.014 61.300 -0.287 0.000 1.188 164 I CB 1.289 39.190 38.000 -0.164 0.000 1.342 164 I HN 0.396 nan 8.210 nan 0.000 0.457 165 F N 3.722 123.488 119.950 -0.307 0.000 2.405 165 F HA 0.236 4.765 4.527 0.003 0.000 0.355 165 F C 0.480 176.197 175.800 -0.138 0.000 1.121 165 F CA -0.649 57.205 58.000 -0.244 0.000 1.112 165 F CB 0.803 39.597 39.000 -0.344 0.000 1.126 165 F HN 0.392 nan 8.300 nan 0.000 0.481 166 D N 3.309 123.733 120.400 0.040 0.000 2.422 166 D HA 0.103 4.745 4.640 0.004 0.000 0.227 166 D C 0.116 176.467 176.300 0.085 0.000 1.190 166 D CA -0.159 53.866 54.000 0.040 0.000 0.905 166 D CB 0.391 41.200 40.800 0.015 0.000 1.034 166 D HN 0.552 nan 8.370 nan 0.000 0.507 167 T N 0.402 115.015 114.554 0.098 0.000 2.874 167 T HA 0.699 5.051 4.350 0.004 0.000 0.281 167 T C 0.653 175.404 174.700 0.085 0.000 0.994 167 T CA -0.850 61.323 62.100 0.122 0.000 1.015 167 T CB 1.392 70.373 68.868 0.187 0.000 1.028 167 T HN 0.328 nan 8.240 nan 0.000 0.523 168 A N 1.896 124.761 122.820 0.076 0.000 2.327 168 A HA 0.590 4.912 4.320 0.004 0.000 0.255 168 A C -2.244 175.407 177.584 0.111 0.000 1.099 168 A CA -1.539 50.537 52.037 0.064 0.000 0.801 168 A CB -1.041 17.986 19.000 0.045 0.000 1.062 168 A HN 0.736 nan 8.150 nan 0.000 0.496 169 P HA 0.074 nan 4.420 nan 0.000 0.269 169 P C 1.051 178.441 177.300 0.150 0.000 1.217 169 P CA 0.344 63.516 63.100 0.120 0.000 0.783 169 P CB 0.141 31.902 31.700 0.102 0.000 0.898 170 T N 1.619 116.252 114.554 0.131 0.000 2.616 170 T HA -0.299 4.053 4.350 0.004 0.000 0.261 170 T C 1.902 176.654 174.700 0.087 0.000 1.105 170 T CA 2.456 64.626 62.100 0.117 0.000 1.159 170 T CB -1.425 67.484 68.868 0.069 0.000 0.856 170 T HN 0.702 nan 8.240 nan 0.000 0.449 171 G N 0.348 109.170 108.800 0.038 0.000 2.446 171 G HA2 -0.267 3.695 3.960 0.004 0.000 0.217 171 G HA3 -0.267 3.695 3.960 0.004 0.000 0.217 171 G C 1.241 176.077 174.900 -0.107 0.000 1.168 171 G CA 1.308 46.364 45.100 -0.075 0.000 0.771 171 G HN 0.643 nan 8.290 nan 0.000 0.551 172 H N -0.718 118.397 119.070 0.074 0.000 2.482 172 H HA 0.124 4.682 4.556 0.004 0.000 0.286 172 H C 2.835 178.242 175.328 0.130 0.000 1.017 172 H CA 1.316 57.413 56.048 0.082 0.000 1.322 172 H CB 0.142 29.938 29.762 0.057 0.000 1.426 172 H HN 0.256 nan 8.280 nan 0.000 0.546 173 T N 0.948 115.650 114.554 0.247 0.000 2.821 173 T HA -0.114 4.239 4.350 0.004 0.000 0.267 173 T C 1.895 176.745 174.700 0.249 0.000 1.046 173 T CA 0.630 62.897 62.100 0.278 0.000 1.139 173 T CB -0.210 68.829 68.868 0.285 0.000 0.871 173 T HN 0.074 nan 8.240 nan 0.000 0.454 174 L N 1.555 122.880 121.223 0.171 0.000 2.043 174 L HA -0.075 4.267 4.340 0.004 0.000 0.212 174 L C 2.507 179.450 176.870 0.123 0.000 1.075 174 L CA 1.689 56.625 54.840 0.159 0.000 0.752 174 L CB -0.751 41.372 42.059 0.107 0.000 0.891 174 L HN 0.138 nan 8.230 nan 0.000 0.432 175 R N -1.709 118.852 120.500 0.102 0.000 2.075 175 R HA -0.177 4.165 4.340 0.004 0.000 0.232 175 R C 2.193 178.538 176.300 0.074 0.000 1.126 175 R CA 1.273 57.409 56.100 0.059 0.000 0.963 175 R CB -1.187 29.162 30.300 0.081 0.000 0.858 175 R HN 0.306 nan 8.270 nan 0.000 0.435 176 F N 1.803 121.765 119.950 0.019 0.000 2.095 176 F HA -0.153 4.376 4.527 0.003 0.000 0.298 176 F C 2.059 177.842 175.800 -0.029 0.000 1.104 176 F CA 1.409 59.422 58.000 0.021 0.000 1.232 176 F CB -0.361 38.688 39.000 0.082 0.000 0.987 176 F HN -0.110 nan 8.300 nan 0.000 0.475 177 L N -0.480 120.647 121.223 -0.160 0.000 2.291 177 L HA -0.135 4.208 4.340 0.004 0.000 0.214 177 L C 2.223 178.884 176.870 -0.349 0.000 1.120 177 L CA 0.825 55.484 54.840 -0.302 0.000 0.799 177 L CB -0.644 41.325 42.059 -0.151 0.000 0.925 177 L HN 0.204 nan 8.230 nan 0.000 0.446 178 Q N -0.465 119.096 119.800 -0.398 0.000 2.369 178 Q HA -0.152 4.191 4.340 0.004 0.000 0.206 178 Q C 2.053 177.810 176.000 -0.405 0.000 0.963 178 Q CA 0.549 56.019 55.803 -0.556 0.000 0.894 178 Q CB 0.101 28.562 28.738 -0.460 0.000 0.965 178 Q HN 0.312 nan 8.270 nan 0.000 0.475 179 L N 1.132 122.117 121.223 -0.397 0.000 2.017 179 L HA -0.082 4.261 4.340 0.004 0.000 0.208 179 L C -1.059 175.484 176.870 -0.546 0.000 1.073 179 L CA 1.944 56.502 54.840 -0.469 0.000 0.745 179 L CB -0.984 40.735 42.059 -0.567 0.000 0.894 179 L HN 0.063 nan 8.230 nan 0.000 0.432 180 P HA -0.127 nan 4.420 nan 0.000 0.215 180 P C 1.193 178.352 177.300 -0.236 0.000 1.157 180 P CA 1.522 64.425 63.100 -0.327 0.000 0.863 180 P CB -0.229 31.370 31.700 -0.167 0.000 0.787 181 N N -0.925 117.636 118.700 -0.232 0.000 2.244 181 N HA -0.114 4.628 4.740 0.004 0.000 0.183 181 N C 1.376 176.774 175.510 -0.186 0.000 1.016 181 N CA 1.955 54.892 53.050 -0.189 0.000 0.866 181 N CB -1.197 37.171 38.487 -0.200 0.000 0.980 181 N HN -0.025 nan 8.380 nan 0.000 0.430 182 T N 0.936 115.352 114.554 -0.230 0.000 2.770 182 T HA 0.061 4.413 4.350 0.004 0.000 0.263 182 T C 1.880 176.484 174.700 -0.159 0.000 1.039 182 T CA 0.886 62.873 62.100 -0.188 0.000 1.142 182 T CB -0.279 68.468 68.868 -0.200 0.000 0.868 182 T HN 0.146 nan 8.240 nan 0.000 0.435 183 L N 1.153 122.253 121.223 -0.205 0.000 2.042 183 L HA -0.149 4.193 4.340 0.004 0.000 0.210 183 L C 2.880 179.692 176.870 -0.097 0.000 1.076 183 L CA 1.316 56.059 54.840 -0.162 0.000 0.749 183 L CB -0.620 41.303 42.059 -0.227 0.000 0.893 183 L HN 0.331 nan 8.230 nan 0.000 0.432 184 S N -0.141 115.499 115.700 -0.099 0.000 2.383 184 S HA -0.213 4.259 4.470 0.004 0.000 0.229 184 S C 1.950 176.528 174.600 -0.036 0.000 1.030 184 S CA 1.421 59.587 58.200 -0.058 0.000 1.002 184 S CB -0.023 63.139 63.200 -0.063 0.000 0.829 184 S HN 0.388 nan 8.310 nan 0.000 0.467 185 K N 0.209 120.579 120.400 -0.050 0.000 2.166 185 K HA 0.177 4.500 4.320 0.004 0.000 0.201 185 K C 2.164 178.753 176.600 -0.018 0.000 1.052 185 K CA 0.722 56.989 56.287 -0.033 0.000 0.969 185 K CB -0.278 32.194 32.500 -0.046 0.000 0.761 185 K HN 0.372 nan 8.250 nan 0.000 0.459 186 L N 0.792 121.999 121.223 -0.026 0.000 2.027 186 L HA -0.192 4.150 4.340 0.004 0.000 0.206 186 L C 2.238 179.128 176.870 0.034 0.000 1.074 186 L CA 0.716 55.552 54.840 -0.007 0.000 0.745 186 L CB -0.464 41.582 42.059 -0.022 0.000 0.898 186 L HN 0.061 nan 8.230 nan 0.000 0.433 187 L N 0.068 121.312 121.223 0.034 0.000 2.042 187 L HA -0.243 4.100 4.340 0.004 0.000 0.210 187 L C 2.520 179.481 176.870 0.152 0.000 1.076 187 L CA 1.637 56.528 54.840 0.085 0.000 0.749 187 L CB -0.968 41.106 42.059 0.024 0.000 0.893 187 L HN 0.264 nan 8.230 nan 0.000 0.432 188 E N -0.546 119.704 120.200 0.085 0.000 2.171 188 E HA -0.232 4.120 4.350 0.004 0.000 0.197 188 E C 1.350 177.995 176.600 0.075 0.000 0.997 188 E CA 1.191 57.640 56.400 0.083 0.000 0.810 188 E CB 0.150 29.869 29.700 0.031 0.000 0.738 188 E HN 0.103 nan 8.360 nan 0.000 0.467 189 K N -0.708 119.726 120.400 0.057 0.000 2.387 189 K HA 0.084 4.406 4.320 0.004 0.000 0.198 189 K C 1.105 177.705 176.600 -0.001 0.000 1.022 189 K CA -0.066 56.222 56.287 0.003 0.000 1.128 189 K CB -0.502 31.993 32.500 -0.008 0.000 0.853 189 K HN 0.259 nan 8.250 nan 0.000 0.523 190 F N 0.462 120.403 119.950 -0.015 0.000 2.154 190 F HA -0.104 4.425 4.527 0.004 0.000 0.301 190 F C 1.136 176.931 175.800 -0.009 0.000 1.087 190 F CA 0.918 58.911 58.000 -0.011 0.000 1.274 190 F CB -0.792 38.203 39.000 -0.010 0.000 1.009 190 F HN 0.005 nan 8.300 nan 0.000 0.485 213 S N 1.336 117.019 115.700 -0.029 0.000 2.419 213 S HA -0.033 4.440 4.470 0.004 0.000 0.235 213 S C 1.929 176.469 174.600 -0.101 0.000 1.019 213 S CA 2.051 60.212 58.200 -0.066 0.000 0.982 213 S CB -0.842 62.336 63.200 -0.036 0.000 0.789 213 S HN 0.800 nan 8.310 nan 0.000 0.490 214 G N 1.393 110.156 108.800 -0.062 0.000 2.422 214 G HA2 -0.171 3.791 3.960 0.004 0.000 0.218 214 G HA3 -0.171 3.791 3.960 0.004 0.000 0.218 214 G C 1.600 176.464 174.900 -0.060 0.000 1.146 214 G CA 0.545 45.609 45.100 -0.059 0.000 0.769 214 G HN 0.392 nan 8.290 nan 0.000 0.547 215 K N 0.062 120.433 120.400 -0.047 0.000 2.097 215 K HA 0.080 4.402 4.320 0.004 0.000 0.205 215 K C 2.410 178.979 176.600 -0.051 0.000 1.050 215 K CA 0.444 56.711 56.287 -0.035 0.000 0.938 215 K CB -0.672 31.818 32.500 -0.017 0.000 0.718 215 K HN 0.381 nan 8.250 nan 0.000 0.442 216 L N 1.651 122.824 121.223 -0.083 0.000 2.046 216 L HA -0.220 4.123 4.340 0.004 0.000 0.208 216 L C 1.788 178.561 176.870 -0.162 0.000 1.077 216 L CA 1.531 56.297 54.840 -0.124 0.000 0.747 216 L CB -0.296 41.655 42.059 -0.181 0.000 0.896 216 L HN 0.264 nan 8.230 nan 0.000 0.432 217 N N -0.818 117.773 118.700 -0.181 0.000 2.069 217 N HA -0.279 4.464 4.740 0.004 0.000 0.191 217 N C 1.747 177.205 175.510 -0.088 0.000 1.031 217 N CA 1.498 54.453 53.050 -0.159 0.000 0.852 217 N CB -0.137 38.268 38.487 -0.137 0.000 1.018 217 N HN 0.421 nan 8.380 nan 0.000 0.423 218 E N 0.762 120.925 120.200 -0.061 0.000 2.106 218 E HA -0.180 4.172 4.350 0.004 0.000 0.192 218 E C 2.013 178.600 176.600 -0.022 0.000 0.984 218 E CA 0.532 56.911 56.400 -0.034 0.000 0.806 218 E CB 0.047 29.734 29.700 -0.022 0.000 0.750 218 E HN 0.199 nan 8.360 nan 0.000 0.458 219 L N 1.749 122.960 121.223 -0.020 0.000 2.017 219 L HA -0.184 4.158 4.340 0.004 0.000 0.208 219 L C 2.279 179.154 176.870 0.007 0.000 1.073 219 L CA 2.112 56.958 54.840 0.011 0.000 0.745 219 L CB -0.701 41.367 42.059 0.016 0.000 0.894 219 L HN -0.027 nan 8.230 nan 0.000 0.432 220 K N 0.330 120.713 120.400 -0.029 0.000 2.074 220 K HA -0.143 4.180 4.320 0.004 0.000 0.209 220 K C 1.930 178.519 176.600 -0.018 0.000 1.048 220 K CA 1.966 58.235 56.287 -0.030 0.000 0.926 220 K CB -0.801 31.662 32.500 -0.063 0.000 0.713 220 K HN 0.485 nan 8.250 nan 0.000 0.444 221 A N 0.390 123.197 122.820 -0.022 0.000 1.897 221 A HA -0.119 4.203 4.320 0.004 0.000 0.215 221 A C 1.923 179.498 177.584 -0.014 0.000 1.181 221 A CA 1.769 53.796 52.037 -0.016 0.000 0.620 221 A CB -0.702 18.288 19.000 -0.017 0.000 0.821 221 A HN 0.594 nan 8.150 nan 0.000 0.443 222 N N -0.263 118.430 118.700 -0.011 0.000 2.188 222 N HA -0.095 4.648 4.740 0.004 0.000 0.184 222 N C 1.544 177.034 175.510 -0.033 0.000 1.018 222 N CA 1.084 54.119 53.050 -0.026 0.000 0.858 222 N CB -0.165 38.304 38.487 -0.029 0.000 0.989 222 N HN 0.237 nan 8.380 nan 0.000 0.426 223 V N 1.869 121.800 119.914 0.027 0.000 2.332 223 V HA -0.206 3.916 4.120 0.004 0.000 0.248 223 V C 2.149 178.230 176.094 -0.023 0.000 1.055 223 V CA 1.622 63.966 62.300 0.072 0.000 1.038 223 V CB -0.380 31.480 31.823 0.063 0.000 0.651 223 V HN 0.288 nan 8.190 nan 0.000 0.450 224 E N 0.190 120.372 120.200 -0.029 0.000 2.110 224 E HA -0.184 4.168 4.350 0.004 0.000 0.193 224 E C 2.462 179.031 176.600 -0.051 0.000 0.988 224 E CA 1.917 58.294 56.400 -0.038 0.000 0.804 224 E CB -0.717 28.970 29.700 -0.021 0.000 0.745 224 E HN 0.789 nan 8.360 nan 0.000 0.458 225 T N -0.645 113.879 114.554 -0.051 0.000 2.812 225 T HA -0.030 4.322 4.350 0.004 0.000 0.264 225 T C 2.188 176.824 174.700 -0.107 0.000 1.042 225 T CA 0.711 62.785 62.100 -0.043 0.000 1.140 225 T CB -0.347 68.517 68.868 -0.007 0.000 0.870 225 T HN 0.045 nan 8.240 nan 0.000 0.445 226 I N 1.026 121.462 120.570 -0.222 0.000 2.127 226 I HA -0.156 4.016 4.170 0.004 0.000 0.241 226 I C 3.144 178.925 176.117 -0.559 0.000 1.075 226 I CA 1.703 62.685 61.300 -0.531 0.000 1.334 226 I CB -0.471 37.091 38.000 -0.729 0.000 1.040 226 I HN 0.234 nan 8.210 nan 0.000 0.405 227 R N 0.675 120.979 120.500 -0.326 0.000 2.117 227 R HA -0.264 4.079 4.340 0.004 0.000 0.243 227 R C 2.292 178.543 176.300 -0.082 0.000 1.143 227 R CA 1.885 57.867 56.100 -0.197 0.000 0.968 227 R CB -0.208 30.022 30.300 -0.116 0.000 0.863 227 R HN 0.449 nan 8.270 nan 0.000 0.444 228 Q N -0.053 119.712 119.800 -0.058 0.000 2.046 228 Q HA -0.190 4.153 4.340 0.004 0.000 0.200 228 Q C 2.145 178.191 176.000 0.076 0.000 0.975 228 Q CA 1.782 57.593 55.803 0.014 0.000 0.836 228 Q CB 0.131 28.879 28.738 0.017 0.000 0.896 228 Q HN 0.483 nan 8.270 nan 0.000 0.428 229 Q N -0.883 118.970 119.800 0.088 0.000 2.123 229 Q HA -0.112 4.230 4.340 0.004 0.000 0.199 229 Q C 1.712 177.962 176.000 0.417 0.000 0.966 229 Q CA 0.764 56.724 55.803 0.260 0.000 0.845 229 Q CB 0.071 29.040 28.738 0.385 0.000 0.907 229 Q HN 0.346 nan 8.270 nan 0.000 0.439 230 F N 0.628 120.615 119.950 0.061 0.000 2.451 230 F HA -0.072 4.457 4.527 0.004 0.000 0.299 230 F C 2.253 178.101 175.800 0.080 0.000 1.101 230 F CA 1.265 59.302 58.000 0.061 0.000 1.436 230 F CB -0.699 38.260 39.000 -0.069 0.000 1.074 230 F HN 0.101 nan 8.300 nan 0.000 0.553 231 T N -3.947 110.753 114.554 0.243 0.000 3.105 231 T HA 0.061 4.414 4.350 0.004 0.000 0.253 231 T C 0.310 175.092 174.700 0.136 0.000 1.047 231 T CA -0.257 61.937 62.100 0.157 0.000 0.944 231 T CB -0.065 68.866 68.868 0.105 0.000 1.016 231 T HN -0.081 nan 8.240 nan 0.000 0.544 232 D N 2.671 123.171 120.400 0.166 0.000 2.359 232 D HA 0.268 4.910 4.640 0.004 0.000 0.230 232 D C -1.892 174.478 176.300 0.116 0.000 1.118 232 D CA -2.412 51.664 54.000 0.126 0.000 0.844 232 D CB 2.189 43.067 40.800 0.130 0.000 1.059 232 D HN 0.012 nan 8.370 nan 0.000 0.493 233 P HA 0.003 nan 4.420 nan 0.000 0.230 233 P C 0.426 177.743 177.300 0.028 0.000 1.158 233 P CA 0.510 63.665 63.100 0.091 0.000 0.769 233 P CB 0.538 32.283 31.700 0.075 0.000 0.807 234 D N -1.000 119.368 120.400 -0.053 0.000 2.289 234 D HA 0.061 4.703 4.640 0.004 0.000 0.207 234 D C 1.752 177.768 176.300 -0.473 0.000 0.966 234 D CA 0.775 54.635 54.000 -0.235 0.000 0.868 234 D CB -0.016 40.719 40.800 -0.107 0.000 0.943 234 D HN 0.249 nan 8.370 nan 0.000 0.514 235 L N -0.334 120.790 121.223 -0.166 0.000 2.515 235 L HA 0.157 4.499 4.340 0.004 0.000 0.223 235 L C 0.847 177.840 176.870 0.205 0.000 1.079 235 L CA 0.325 55.153 54.840 -0.020 0.000 0.857 235 L CB 0.353 42.516 42.059 0.173 0.000 1.050 235 L HN -0.051 nan 8.230 nan 0.000 0.476 236 T N -3.296 111.431 114.554 0.288 0.000 2.956 236 T HA 0.551 4.903 4.350 0.004 0.000 0.312 236 T C -0.665 174.284 174.700 0.415 0.000 1.151 236 T CA -0.494 61.885 62.100 0.465 0.000 1.024 236 T CB 2.861 72.025 68.868 0.493 0.000 1.140 236 T HN -0.115 nan 8.240 nan 0.000 0.473 237 T N 1.816 116.625 114.554 0.425 0.000 2.868 237 T HA 0.637 4.989 4.350 0.004 0.000 0.306 237 T C -2.132 172.778 174.700 0.351 0.000 1.224 237 T CA -0.721 61.577 62.100 0.330 0.000 1.012 237 T CB 1.505 70.528 68.868 0.259 0.000 1.221 237 T HN 0.666 nan 8.240 nan 0.000 0.499 238 F N 3.717 123.756 119.950 0.148 0.000 2.402 238 F HA 0.685 5.214 4.527 0.004 0.000 0.355 238 F C -0.669 175.189 175.800 0.097 0.000 1.123 238 F CA -0.637 57.452 58.000 0.148 0.000 1.021 238 F CB 1.186 40.226 39.000 0.066 0.000 1.160 238 F HN 0.316 nan 8.300 nan 0.000 0.451 239 V N 6.111 126.056 119.914 0.051 0.000 2.368 239 V HA 0.139 4.261 4.120 0.004 0.000 0.266 239 V C -0.084 176.081 176.094 0.118 0.000 1.045 239 V CA -0.692 61.660 62.300 0.088 0.000 0.899 239 V CB 0.484 32.304 31.823 -0.004 0.000 1.006 239 V HN 0.851 nan 8.190 nan 0.000 0.470 240 C N 5.573 125.038 119.300 0.275 0.000 2.536 240 C HA 0.609 5.072 4.460 0.004 0.000 0.396 240 C C 0.473 175.532 174.990 0.116 0.000 1.279 240 C CA -0.566 58.613 59.018 0.268 0.000 2.148 240 C CB 0.546 28.395 27.740 0.181 0.000 2.584 240 C HN 0.659 nan 8.230 nan 0.000 0.579 241 V N 2.518 122.492 119.914 0.100 0.000 2.680 241 V HA 0.772 4.894 4.120 0.004 0.000 0.309 241 V C 0.110 176.231 176.094 0.045 0.000 1.052 241 V CA -0.342 61.995 62.300 0.062 0.000 0.908 241 V CB 1.407 33.265 31.823 0.057 0.000 1.001 241 V HN 1.200 nan 8.190 nan 0.000 0.431 242 C N 3.714 123.032 119.300 0.030 0.000 3.321 242 C HA 0.861 5.324 4.460 0.004 0.000 0.329 242 C C -0.729 174.271 174.990 0.016 0.000 1.394 242 C CA -0.991 58.032 59.018 0.010 0.000 1.291 242 C CB 0.970 28.694 27.740 -0.026 0.000 1.606 242 C HN 1.042 nan 8.230 nan 0.000 0.463 243 I N -0.714 119.858 120.570 0.003 0.000 2.863 243 I HA 0.686 4.858 4.170 0.004 0.000 0.311 243 I C 0.146 176.259 176.117 -0.007 0.000 1.026 243 I CA -0.255 61.052 61.300 0.012 0.000 1.077 243 I CB 2.013 40.024 38.000 0.018 0.000 1.262 243 I HN 0.681 nan 8.210 nan 0.000 0.461 244 S N 2.501 118.214 115.700 0.021 0.000 3.940 244 S HA 0.307 4.779 4.470 0.004 0.000 0.210 244 S C -0.406 174.227 174.600 0.055 0.000 1.419 244 S CA -0.319 57.906 58.200 0.043 0.000 0.912 244 S CB -0.988 62.255 63.200 0.072 0.000 1.489 244 S HN 0.683 nan 8.310 nan 0.000 0.469 245 E N 0.681 120.792 120.200 -0.148 0.000 2.393 245 E HA 0.228 4.580 4.350 0.004 0.000 0.273 245 E C -0.119 176.129 176.600 -0.586 0.000 0.918 245 E CA -0.764 55.477 56.400 -0.265 0.000 0.773 245 E CB 1.007 30.680 29.700 -0.045 0.000 1.275 245 E HN 0.385 nan 8.360 nan 0.000 0.451 246 F N 1.403 120.878 119.950 -0.792 0.000 2.065 246 F HA -0.269 4.260 4.527 0.004 0.000 0.298 246 F C 1.708 177.429 175.800 -0.132 0.000 1.112 246 F CA 1.664 59.358 58.000 -0.511 0.000 1.212 246 F CB 0.068 38.960 39.000 -0.179 0.000 0.975 246 F HN 0.424 nan 8.300 nan 0.000 0.476 247 L N -0.175 121.166 121.223 0.196 0.000 2.012 247 L HA -0.245 4.097 4.340 0.004 0.000 0.210 247 L C 2.821 179.703 176.870 0.020 0.000 1.073 247 L CA 2.132 57.065 54.840 0.154 0.000 0.748 247 L CB -1.437 40.694 42.059 0.120 0.000 0.891 247 L HN 0.286 nan 8.230 nan 0.000 0.431 248 S N -0.876 114.803 115.700 -0.035 0.000 2.356 248 S HA -0.179 4.293 4.470 0.004 0.000 0.223 248 S C 2.025 176.557 174.600 -0.113 0.000 1.032 248 S CA 1.334 59.501 58.200 -0.055 0.000 1.005 248 S CB -0.421 62.750 63.200 -0.049 0.000 0.867 248 S HN 0.282 nan 8.310 nan 0.000 0.449 249 L N 0.643 121.741 121.223 -0.210 0.000 2.013 249 L HA -0.068 4.274 4.340 0.004 0.000 0.212 249 L C 1.949 178.593 176.870 -0.376 0.000 1.073 249 L CA 2.051 56.711 54.840 -0.301 0.000 0.753 249 L CB -1.105 40.688 42.059 -0.443 0.000 0.890 249 L HN 0.454 nan 8.230 nan 0.000 0.432 250 Y N -0.328 119.754 120.300 -0.363 0.000 2.337 250 Y HA -0.149 4.403 4.550 0.004 0.000 0.293 250 Y C 2.657 178.463 175.900 -0.157 0.000 1.123 250 Y CA 1.479 59.394 58.100 -0.309 0.000 1.201 250 Y CB -0.204 37.972 38.460 -0.474 0.000 1.011 250 Y HN 0.373 nan 8.280 nan 0.000 0.545 251 E N -0.231 119.969 120.200 0.000 0.000 2.051 251 E HA -0.198 4.155 4.350 0.004 0.000 0.192 251 E C 1.876 178.452 176.600 -0.040 0.000 0.991 251 E CA 1.989 58.386 56.400 -0.004 0.000 0.799 251 E CB -0.056 29.650 29.700 0.009 0.000 0.748 251 E HN 0.329 nan 8.360 nan 0.000 0.449 252 T N 0.614 115.126 114.554 -0.070 0.000 2.746 252 T HA -0.217 4.136 4.350 0.004 0.000 0.267 252 T C 1.700 176.341 174.700 -0.098 0.000 1.039 252 T CA 1.528 63.576 62.100 -0.086 0.000 1.142 252 T CB -0.305 68.496 68.868 -0.113 0.000 0.866 252 T HN 0.364 nan 8.240 nan 0.000 0.444 253 E N 1.002 121.142 120.200 -0.100 0.000 2.085 253 E HA -0.196 4.157 4.350 0.004 0.000 0.194 253 E C 2.370 178.936 176.600 -0.056 0.000 0.994 253 E CA 1.048 57.416 56.400 -0.054 0.000 0.801 253 E CB -0.009 29.590 29.700 -0.168 0.000 0.743 253 E HN 0.409 nan 8.360 nan 0.000 0.453 254 R N 0.009 120.476 120.500 -0.055 0.000 2.075 254 R HA -0.120 4.222 4.340 0.004 0.000 0.232 254 R C 2.627 178.867 176.300 -0.100 0.000 1.126 254 R CA 1.141 57.209 56.100 -0.054 0.000 0.963 254 R CB -0.449 29.837 30.300 -0.023 0.000 0.858 254 R HN 0.244 nan 8.270 nan 0.000 0.435 255 L N 1.235 122.392 121.223 -0.111 0.000 2.012 255 L HA -0.143 4.199 4.340 0.004 0.000 0.210 255 L C 1.927 178.641 176.870 -0.260 0.000 1.073 255 L CA 1.729 56.462 54.840 -0.178 0.000 0.748 255 L CB -0.314 41.656 42.059 -0.147 0.000 0.891 255 L HN 0.109 nan 8.230 nan 0.000 0.431 256 I N -0.692 119.764 120.570 -0.189 0.000 2.315 256 I HA -0.231 3.942 4.170 0.004 0.000 0.248 256 I C 2.403 178.436 176.117 -0.140 0.000 1.117 256 I CA 0.677 61.881 61.300 -0.160 0.000 1.404 256 I CB -0.358 37.620 38.000 -0.037 0.000 1.071 256 I HN 0.382 nan 8.210 nan 0.000 0.419 257 Q N 0.247 119.976 119.800 -0.119 0.000 2.167 257 Q HA -0.225 4.117 4.340 0.004 0.000 0.202 257 Q C 2.011 177.885 176.000 -0.211 0.000 0.970 257 Q CA 1.362 57.096 55.803 -0.114 0.000 0.855 257 Q CB -0.201 28.491 28.738 -0.078 0.000 0.911 257 Q HN 0.447 nan 8.270 nan 0.000 0.438 258 E N 0.579 120.597 120.200 -0.304 0.000 2.028 258 E HA -0.067 4.285 4.350 0.004 0.000 0.191 258 E C 2.086 178.130 176.600 -0.927 0.000 0.988 258 E CA 0.688 56.765 56.400 -0.538 0.000 0.799 258 E CB -0.202 29.211 29.700 -0.477 0.000 0.755 258 E HN 0.238 nan 8.360 nan 0.000 0.447 259 L N 0.214 121.009 121.223 -0.713 0.000 2.042 259 L HA -0.205 4.138 4.340 0.004 0.000 0.210 259 L C 2.433 179.099 176.870 -0.339 0.000 1.076 259 L CA 1.120 55.600 54.840 -0.601 0.000 0.749 259 L CB -0.497 41.258 42.059 -0.506 0.000 0.893 259 L HN 0.224 nan 8.230 nan 0.000 0.432 260 I N -0.162 120.268 120.570 -0.232 0.000 2.264 260 I HA -0.291 3.881 4.170 0.004 0.000 0.248 260 I C 2.750 178.820 176.117 -0.079 0.000 1.111 260 I CA 1.661 62.900 61.300 -0.101 0.000 1.382 260 I CB -0.316 37.656 38.000 -0.046 0.000 1.060 260 I HN 0.383 nan 8.210 nan 0.000 0.418 261 S N 0.203 115.819 115.700 -0.141 0.000 2.453 261 S HA -0.135 4.337 4.470 0.004 0.000 0.231 261 S C 1.602 176.273 174.600 0.118 0.000 1.005 261 S CA 0.617 58.794 58.200 -0.038 0.000 0.949 261 S CB -0.423 62.747 63.200 -0.051 0.000 0.774 261 S HN 0.408 nan 8.310 nan 0.000 0.510 262 Y N 2.010 122.278 120.300 -0.053 0.000 2.462 262 Y HA 0.306 4.858 4.550 0.004 0.000 0.293 262 Y C 0.704 176.586 175.900 -0.031 0.000 1.195 262 Y CA -1.351 56.717 58.100 -0.053 0.000 1.276 262 Y CB -1.230 37.181 38.460 -0.083 0.000 1.082 262 Y HN 0.231 nan 8.280 nan 0.000 0.514 263 D N -0.442 120.022 120.400 0.107 0.000 2.911 263 D HA -0.246 4.396 4.640 0.004 0.000 0.227 263 D C 0.171 176.520 176.300 0.081 0.000 1.164 263 D CA 0.731 54.776 54.000 0.074 0.000 0.782 263 D CB -0.987 39.857 40.800 0.072 0.000 1.094 263 D HN 0.368 nan 8.370 nan 0.000 0.425 264 M N 1.234 120.876 119.600 0.069 0.000 2.233 264 M HA 0.238 4.721 4.480 0.004 0.000 0.355 264 M C -0.208 176.122 176.300 0.048 0.000 1.191 264 M CA -0.225 55.113 55.300 0.064 0.000 1.101 264 M CB 1.221 33.834 32.600 0.021 0.000 1.592 264 M HN -0.103 nan 8.290 nan 0.000 0.461 265 D N 3.000 123.456 120.400 0.094 0.000 2.348 265 D HA 0.396 5.038 4.640 0.004 0.000 0.253 265 D C -1.533 174.822 176.300 0.093 0.000 1.161 265 D CA 0.053 54.102 54.000 0.082 0.000 0.876 265 D CB 0.897 41.769 40.800 0.120 0.000 1.160 265 D HN 0.487 nan 8.370 nan 0.000 0.459 266 V N 5.503 125.427 119.914 0.016 0.000 2.567 266 V HA 0.394 4.516 4.120 0.004 0.000 0.298 266 V C -0.765 175.191 176.094 -0.230 0.000 1.047 266 V CA -0.465 61.851 62.300 0.026 0.000 0.880 266 V CB 1.302 33.164 31.823 0.065 0.000 1.009 266 V HN 0.830 nan 8.190 nan 0.000 0.429 267 N N 3.336 121.896 118.700 -0.234 0.000 2.240 267 N HA 0.206 4.948 4.740 0.004 0.000 0.240 267 N C -0.519 174.880 175.510 -0.184 0.000 1.277 267 N CA -0.484 52.218 53.050 -0.580 0.000 0.873 267 N CB 1.227 39.530 38.487 -0.307 0.000 1.222 267 N HN 0.452 nan 8.380 nan 0.000 0.507 268 S N 1.077 116.830 115.700 0.089 0.000 2.548 268 S HA 0.570 5.042 4.470 0.004 0.000 0.276 268 S C -0.838 173.892 174.600 0.218 0.000 1.129 268 S CA -0.567 57.763 58.200 0.217 0.000 0.931 268 S CB 1.984 65.269 63.200 0.142 0.000 1.068 268 S HN 0.181 nan 8.310 nan 0.000 0.480 269 I N 2.782 123.457 120.570 0.175 0.000 2.499 269 I HA 0.451 4.624 4.170 0.004 0.000 0.288 269 I C -1.103 175.057 176.117 0.072 0.000 1.048 269 I CA -0.614 60.727 61.300 0.068 0.000 1.062 269 I CB 1.752 39.698 38.000 -0.089 0.000 1.238 269 I HN 0.486 nan 8.210 nan 0.000 0.426 270 I N 6.427 127.033 120.570 0.060 0.000 2.315 270 I HA 0.254 4.426 4.170 0.004 0.000 0.291 270 I C -0.325 175.827 176.117 0.059 0.000 1.006 270 I CA -0.719 60.619 61.300 0.064 0.000 1.265 270 I CB 1.544 39.578 38.000 0.058 0.000 1.387 270 I HN 0.206 nan 8.210 nan 0.000 0.475 271 V N 6.302 126.258 119.914 0.071 0.000 2.334 271 V HA 0.273 4.395 4.120 0.004 0.000 0.267 271 V C 0.132 176.277 176.094 0.085 0.000 1.040 271 V CA -0.517 61.822 62.300 0.065 0.000 0.866 271 V CB 0.860 32.723 31.823 0.067 0.000 1.019 271 V HN 0.671 nan 8.190 nan 0.000 0.468 272 N N 2.824 121.574 118.700 0.083 0.000 2.485 272 N HA 0.357 5.099 4.740 0.004 0.000 0.280 272 N C 0.237 175.798 175.510 0.086 0.000 1.205 272 N CA -0.393 52.727 53.050 0.116 0.000 0.959 272 N CB 1.148 39.713 38.487 0.130 0.000 1.206 272 N HN 0.630 nan 8.380 nan 0.000 0.545 273 Q N -1.003 118.852 119.800 0.092 0.000 2.503 273 Q HA -0.188 4.154 4.340 0.004 0.000 0.267 273 Q C -0.785 175.239 176.000 0.040 0.000 1.030 273 Q CA 0.398 56.230 55.803 0.047 0.000 1.041 273 Q CB -1.858 26.898 28.738 0.030 0.000 1.406 273 Q HN 0.491 nan 8.270 nan 0.000 0.524 274 L N 0.570 121.808 121.223 0.025 0.000 2.397 274 L HA 0.131 4.474 4.340 0.004 0.000 0.271 274 L C 1.635 178.449 176.870 -0.094 0.000 1.148 274 L CA -0.139 54.652 54.840 -0.081 0.000 0.825 274 L CB 0.423 42.260 42.059 -0.369 0.000 1.117 274 L HN 0.193 nan 8.230 nan 0.000 0.456 275 L N 2.479 123.649 121.223 -0.088 0.000 2.249 275 L HA 0.069 4.411 4.340 0.004 0.000 0.207 275 L C 0.312 176.983 176.870 -0.331 0.000 1.090 275 L CA 0.235 55.014 54.840 -0.102 0.000 0.802 275 L CB -0.012 42.072 42.059 0.040 0.000 0.947 275 L HN 0.499 nan 8.230 nan 0.000 0.453 276 F N 0.079 119.368 119.950 -1.101 0.000 3.027 276 F HA -0.315 4.214 4.527 0.004 0.000 0.276 276 F C 1.538 176.640 175.800 -1.164 0.000 0.967 276 F CA 0.294 57.414 58.000 -1.466 0.000 0.929 276 F CB -1.828 36.858 39.000 -0.524 0.000 0.873 276 F HN 0.117 nan 8.300 nan 0.000 0.787 277 A N -0.622 121.400 122.820 -1.330 0.000 2.121 277 A HA -0.131 4.191 4.320 0.004 0.000 0.218 277 A C 2.017 179.437 177.584 -0.273 0.000 1.154 277 A CA 1.601 53.341 52.037 -0.495 0.000 0.679 277 A CB -0.326 18.589 19.000 -0.142 0.000 0.795 277 A HN 0.650 nan 8.150 nan 0.000 0.458 278 E N -0.078 119.942 120.200 -0.301 0.000 2.435 278 E HA -0.035 4.318 4.350 0.004 0.000 0.195 278 E C -0.439 176.144 176.600 -0.028 0.000 1.029 278 E CA -0.133 56.262 56.400 -0.008 0.000 0.865 278 E CB -0.023 29.777 29.700 0.167 0.000 0.833 278 E HN 0.656 nan 8.360 nan 0.000 0.510 279 N N 2.054 120.701 118.700 -0.088 0.000 2.422 279 N HA 0.090 4.832 4.740 0.004 0.000 0.264 279 N C -0.813 174.672 175.510 -0.043 0.000 1.063 279 N CA -0.044 52.968 53.050 -0.063 0.000 0.959 279 N CB 0.750 39.178 38.487 -0.098 0.000 1.087 279 N HN -0.059 nan 8.380 nan 0.000 0.483 280 D N 0.561 120.949 120.400 -0.021 0.000 10.579 280 D HA -0.190 4.452 4.640 0.004 0.000 0.361 280 D C -1.075 175.226 176.300 0.002 0.000 3.052 280 D CA 0.758 54.756 54.000 -0.004 0.000 2.480 280 D CB 0.070 40.878 40.800 0.014 0.000 1.162 280 D HN 0.624 nan 8.370 nan 0.000 0.997 286 K N 2.811 123.237 120.400 0.043 0.000 2.032 286 K HA -0.123 4.199 4.320 0.004 0.000 0.209 286 K C 2.187 178.820 176.600 0.054 0.000 1.048 286 K CA 2.334 58.649 56.287 0.045 0.000 0.927 286 K CB -0.156 32.366 32.500 0.036 0.000 0.712 286 K HN 0.781 nan 8.250 nan 0.000 0.441 287 R N -0.428 120.102 120.500 0.050 0.000 2.080 287 R HA -0.159 4.184 4.340 0.004 0.000 0.236 287 R C 2.168 178.512 176.300 0.074 0.000 1.137 287 R CA 2.134 58.267 56.100 0.055 0.000 0.943 287 R CB -0.786 29.541 30.300 0.047 0.000 0.846 287 R HN 0.307 nan 8.270 nan 0.000 0.431 288 C N 0.842 120.188 119.300 0.076 0.000 2.429 288 C HA -0.066 4.396 4.460 0.004 0.000 0.277 288 C C 2.729 177.806 174.990 0.144 0.000 1.262 288 C CA 0.506 59.583 59.018 0.098 0.000 1.733 288 C CB -0.705 27.079 27.740 0.072 0.000 2.010 288 C HN 0.578 nan 8.230 nan 0.000 0.483 289 Q N 0.774 120.650 119.800 0.126 0.000 2.061 289 Q HA -0.127 4.215 4.340 0.004 0.000 0.204 289 Q C 2.501 178.599 176.000 0.163 0.000 0.984 289 Q CA 2.089 57.990 55.803 0.164 0.000 0.846 289 Q CB -0.918 27.890 28.738 0.116 0.000 0.902 289 Q HN 0.738 nan 8.270 nan 0.000 0.421 290 A N 1.182 124.067 122.820 0.108 0.000 1.873 290 A HA -0.174 4.149 4.320 0.004 0.000 0.215 290 A C 2.182 179.819 177.584 0.087 0.000 1.186 290 A CA 1.323 53.407 52.037 0.078 0.000 0.616 290 A CB -0.440 18.593 19.000 0.055 0.000 0.823 290 A HN 0.261 nan 8.150 nan 0.000 0.442 291 R N -1.565 119.003 120.500 0.114 0.000 2.120 291 R HA -0.163 4.179 4.340 0.004 0.000 0.234 291 R C 2.167 178.568 176.300 0.168 0.000 1.123 291 R CA 1.407 57.581 56.100 0.123 0.000 0.975 291 R CB -0.359 30.013 30.300 0.120 0.000 0.866 291 R HN 0.886 nan 8.270 nan 0.000 0.446 292 W N 2.348 123.651 121.300 0.006 0.000 2.381 292 W HA -0.187 4.475 4.660 0.004 0.000 0.301 292 W C 1.789 178.300 176.519 -0.014 0.000 1.205 292 W CA 0.993 58.331 57.345 -0.012 0.000 1.285 292 W CB -0.054 29.405 29.460 -0.002 0.000 1.133 292 W HN 0.006 nan 8.180 nan 0.000 0.521 293 K N 0.725 121.069 120.400 -0.092 0.000 2.020 293 K HA -0.324 3.998 4.320 0.004 0.000 0.212 293 K C 2.345 178.790 176.600 -0.258 0.000 1.050 293 K CA 2.398 58.549 56.287 -0.226 0.000 0.929 293 K CB -0.804 31.647 32.500 -0.082 0.000 0.714 293 K HN 0.168 nan 8.250 nan 0.000 0.443 294 M N 0.888 120.412 119.600 -0.127 0.000 2.073 294 M HA -0.307 4.175 4.480 0.004 0.000 0.258 294 M C 2.115 178.342 176.300 -0.122 0.000 1.070 294 M CA 1.922 57.167 55.300 -0.092 0.000 1.103 294 M CB -0.147 32.490 32.600 0.061 0.000 1.321 294 M HN 0.260 nan 8.290 nan 0.000 0.405 295 Q N -0.148 119.585 119.800 -0.112 0.000 2.084 295 Q HA -0.251 4.091 4.340 0.004 0.000 0.202 295 Q C 2.119 177.910 176.000 -0.348 0.000 0.978 295 Q CA 2.005 57.741 55.803 -0.110 0.000 0.844 295 Q CB -0.307 28.412 28.738 -0.032 0.000 0.898 295 Q HN 0.559 nan 8.270 nan 0.000 0.426 296 K N 1.353 121.298 120.400 -0.759 0.000 2.147 296 K HA -0.202 4.120 4.320 0.004 0.000 0.205 296 K C 2.064 178.410 176.600 -0.424 0.000 1.049 296 K CA 1.250 57.063 56.287 -0.790 0.000 0.936 296 K CB 0.027 31.863 32.500 -1.105 0.000 0.722 296 K HN -0.008 nan 8.250 nan 0.000 0.446 297 K N -0.243 119.912 120.400 -0.409 0.000 2.009 297 K HA -0.208 4.114 4.320 0.004 0.000 0.210 297 K C 1.806 178.198 176.600 -0.348 0.000 1.049 297 K CA 1.826 57.873 56.287 -0.399 0.000 0.929 297 K CB -0.258 31.920 32.500 -0.537 0.000 0.714 297 K HN 0.148 nan 8.250 nan 0.000 0.440 298 Y N 1.094 121.331 120.300 -0.105 0.000 2.352 298 Y HA -0.097 4.456 4.550 0.004 0.000 0.292 298 Y C 2.077 177.923 175.900 -0.090 0.000 1.136 298 Y CA 0.766 58.822 58.100 -0.075 0.000 1.227 298 Y CB -0.244 38.191 38.460 -0.043 0.000 0.991 298 Y HN 0.050 nan 8.280 nan 0.000 0.545 299 L N -0.324 120.896 121.223 -0.006 0.000 2.046 299 L HA -0.237 4.105 4.340 0.004 0.000 0.208 299 L C 1.865 178.721 176.870 -0.022 0.000 1.077 299 L CA 1.399 56.227 54.840 -0.019 0.000 0.747 299 L CB -0.426 41.590 42.059 -0.073 0.000 0.896 299 L HN 0.160 nan 8.230 nan 0.000 0.432 300 D N -0.361 119.999 120.400 -0.067 0.000 2.149 300 D HA -0.228 4.415 4.640 0.004 0.000 0.198 300 D C 2.245 178.516 176.300 -0.049 0.000 0.990 300 D CA 1.178 55.143 54.000 -0.057 0.000 0.839 300 D CB -0.123 40.625 40.800 -0.086 0.000 0.948 300 D HN 0.409 nan 8.370 nan 0.000 0.460 301 Q N -0.300 119.473 119.800 -0.045 0.000 2.123 301 Q HA -0.002 4.341 4.340 0.004 0.000 0.199 301 Q C 2.368 178.321 176.000 -0.079 0.000 0.966 301 Q CA 0.549 56.317 55.803 -0.057 0.000 0.845 301 Q CB 0.097 28.823 28.738 -0.021 0.000 0.907 301 Q HN 0.325 nan 8.270 nan 0.000 0.439 302 I N 0.834 121.398 120.570 -0.010 0.000 2.252 302 I HA -0.251 3.921 4.170 0.004 0.000 0.245 302 I C 1.531 177.682 176.117 0.056 0.000 1.102 302 I CA 0.947 62.289 61.300 0.071 0.000 1.385 302 I CB -0.085 37.982 38.000 0.112 0.000 1.064 302 I HN 0.130 nan 8.210 nan 0.000 0.414 303 D N 0.411 120.827 120.400 0.027 0.000 2.144 303 D HA -0.202 4.440 4.640 0.004 0.000 0.199 303 D C 2.018 178.306 176.300 -0.020 0.000 0.984 303 D CA 1.157 55.174 54.000 0.029 0.000 0.834 303 D CB -0.049 40.770 40.800 0.032 0.000 0.955 303 D HN 0.376 nan 8.370 nan 0.000 0.465 304 E N -0.171 119.989 120.200 -0.067 0.000 2.015 304 E HA -0.128 4.225 4.350 0.004 0.000 0.191 304 E C 2.001 178.487 176.600 -0.190 0.000 0.991 304 E CA 0.316 56.654 56.400 -0.102 0.000 0.802 304 E CB -0.066 29.573 29.700 -0.103 0.000 0.759 304 E HN 0.001 nan 8.360 nan 0.000 0.447 305 L N -0.055 120.972 121.223 -0.328 0.000 2.042 305 L HA -0.158 4.184 4.340 0.004 0.000 0.210 305 L C 0.612 176.979 176.870 -0.838 0.000 1.076 305 L CA 1.741 56.195 54.840 -0.644 0.000 0.749 305 L CB -0.205 41.291 42.059 -0.938 0.000 0.893 305 L HN 0.237 nan 8.230 nan 0.000 0.432 306 Y N -0.837 119.299 120.300 -0.274 0.000 2.764 306 Y HA 0.256 4.808 4.550 0.004 0.000 0.350 306 Y C 1.640 177.483 175.900 -0.095 0.000 0.982 306 Y CA -0.447 57.404 58.100 -0.414 0.000 1.431 306 Y CB -0.479 37.627 38.460 -0.589 0.000 1.326 306 Y HN 0.255 nan 8.280 nan 0.000 0.550 307 E N 0.434 120.650 120.200 0.026 0.000 2.153 307 E HA -0.202 4.151 4.350 0.004 0.000 0.194 307 E C 0.440 177.119 176.600 0.132 0.000 0.988 307 E CA 1.476 57.916 56.400 0.066 0.000 0.811 307 E CB 0.249 29.960 29.700 0.018 0.000 0.746 307 E HN 0.474 nan 8.360 nan 0.000 0.466 308 D N -1.078 119.463 120.400 0.234 0.000 2.340 308 D HA 0.126 4.768 4.640 0.004 0.000 0.217 308 D C -0.646 175.820 176.300 0.277 0.000 1.081 308 D CA 0.126 54.260 54.000 0.223 0.000 0.842 308 D CB 0.138 41.053 40.800 0.191 0.000 0.934 308 D HN 0.078 nan 8.370 nan 0.000 0.511 309 F N 0.164 120.110 119.950 -0.006 0.000 2.440 309 F HA 0.279 4.809 4.527 0.004 0.000 0.328 309 F C 1.170 176.904 175.800 -0.110 0.000 1.070 309 F CA -1.188 56.792 58.000 -0.033 0.000 1.011 309 F CB 0.965 40.001 39.000 0.060 0.000 1.226 309 F HN -0.100 nan 8.300 nan 0.000 0.491 310 H N 1.907 121.090 119.070 0.189 0.000 3.015 310 H HA 0.181 4.739 4.556 0.004 0.000 0.268 310 H C -0.322 175.102 175.328 0.159 0.000 1.113 310 H CA -0.100 56.032 56.048 0.139 0.000 1.479 310 H CB 0.903 30.714 29.762 0.082 0.000 1.493 310 H HN 0.311 nan 8.280 nan 0.000 0.486 311 V N 4.560 124.614 119.914 0.233 0.000 2.370 311 V HA 0.317 4.440 4.120 0.004 0.000 0.279 311 V C -0.460 175.732 176.094 0.164 0.000 1.029 311 V CA -0.562 61.846 62.300 0.180 0.000 0.870 311 V CB 1.091 33.004 31.823 0.150 0.000 0.984 311 V HN 0.382 nan 8.190 nan 0.000 0.451 312 V N 7.282 127.281 119.914 0.141 0.000 2.357 312 V HA 0.479 4.602 4.120 0.004 0.000 0.284 312 V C 0.159 176.330 176.094 0.128 0.000 1.018 312 V CA -0.688 61.688 62.300 0.127 0.000 0.841 312 V CB 1.404 33.282 31.823 0.091 0.000 0.991 312 V HN 0.929 nan 8.190 nan 0.000 0.437 313 K N 5.929 126.433 120.400 0.174 0.000 2.211 313 K HA 0.669 4.991 4.320 0.004 0.000 0.275 313 K C -0.747 175.985 176.600 0.221 0.000 1.024 313 K CA -0.486 55.943 56.287 0.236 0.000 0.887 313 K CB 1.262 33.991 32.500 0.381 0.000 1.084 313 K HN 0.452 nan 8.250 nan 0.000 0.463 314 M N 3.948 123.648 119.600 0.167 0.000 2.465 314 M HA 0.397 4.880 4.480 0.004 0.000 0.316 314 M C -2.601 173.773 176.300 0.124 0.000 1.121 314 M CA -2.877 52.455 55.300 0.054 0.000 0.934 314 M CB 1.453 34.079 32.600 0.044 0.000 1.692 314 M HN 0.300 nan 8.290 nan 0.000 0.444 315 P HA 0.278 nan 4.420 nan 0.000 0.284 315 P C -0.536 176.785 177.300 0.035 0.000 1.253 315 P CA -0.715 62.370 63.100 -0.026 0.000 0.800 315 P CB 0.733 32.097 31.700 -0.560 0.000 0.961 316 L N 3.917 125.155 121.223 0.024 0.000 2.534 316 L HA 0.074 4.416 4.340 0.004 0.000 0.271 316 L C -0.268 176.553 176.870 -0.082 0.000 1.178 316 L CA 0.355 55.180 54.840 -0.025 0.000 0.907 316 L CB -0.590 41.460 42.059 -0.015 0.000 1.164 316 L HN 0.417 nan 8.230 nan 0.000 0.482 317 C N 3.638 122.865 119.300 -0.122 0.000 2.422 317 C HA 0.522 4.985 4.460 0.004 0.000 0.364 317 C C 1.647 176.543 174.990 -0.157 0.000 1.251 317 C CA -0.242 58.681 59.018 -0.159 0.000 2.441 317 C CB 0.843 28.488 27.740 -0.159 0.000 2.393 317 C HN 0.970 nan 8.230 nan 0.000 0.606 318 A N 0.746 123.449 122.820 -0.195 0.000 2.265 318 A HA 0.511 4.834 4.320 0.004 0.000 0.213 318 A C 0.800 178.354 177.584 -0.051 0.000 1.255 318 A CA 0.807 52.771 52.037 -0.122 0.000 0.862 318 A CB -0.826 18.098 19.000 -0.127 0.000 0.852 318 A HN 1.321 nan 8.150 nan 0.000 0.484 319 G N -0.773 107.982 108.800 -0.074 0.000 2.441 319 G HA2 0.438 4.400 3.960 0.004 0.000 0.294 319 G HA3 0.438 4.400 3.960 0.004 0.000 0.294 319 G C -0.853 173.990 174.900 -0.096 0.000 1.393 319 G CA -0.299 44.766 45.100 -0.059 0.000 0.796 319 G HN 0.367 nan 8.290 nan 0.000 0.494 320 E N -0.960 119.188 120.200 -0.086 0.000 2.392 320 E HA 0.400 4.753 4.350 0.004 0.000 0.256 320 E C -0.582 175.931 176.600 -0.145 0.000 1.145 320 E CA -0.344 55.986 56.400 -0.117 0.000 0.929 320 E CB 1.428 31.077 29.700 -0.085 0.000 0.998 320 E HN 0.322 nan 8.360 nan 0.000 0.442 321 I N 1.850 122.300 120.570 -0.199 0.000 2.412 321 I HA 0.318 4.491 4.170 0.004 0.000 0.279 321 I C -0.098 175.913 176.117 -0.177 0.000 1.063 321 I CA -0.389 60.778 61.300 -0.222 0.000 1.193 321 I CB 0.469 38.228 38.000 -0.402 0.000 1.370 321 I HN 0.310 nan 8.210 nan 0.000 0.479 322 R N 3.900 124.327 120.500 -0.122 0.000 2.744 322 R HA 0.814 5.156 4.340 0.004 0.000 0.279 322 R C -0.346 175.910 176.300 -0.074 0.000 0.977 322 R CA -0.962 55.072 56.100 -0.111 0.000 0.906 322 R CB 2.381 32.639 30.300 -0.071 0.000 1.197 322 R HN 0.713 nan 8.270 nan 0.000 0.463 323 G N 0.987 109.743 108.800 -0.073 0.000 2.692 323 G HA2 -0.195 3.768 3.960 0.004 0.000 0.686 323 G HA3 -0.195 3.768 3.960 0.004 0.000 0.686 323 G C -0.025 174.895 174.900 0.032 0.000 1.243 323 G CA -0.421 44.692 45.100 0.022 0.000 0.782 323 G HN 0.532 nan 8.290 nan 0.000 0.625 324 L N 1.363 122.686 121.223 0.167 0.000 2.013 324 L HA -0.086 4.256 4.340 0.004 0.000 0.212 324 L C 2.417 179.343 176.870 0.094 0.000 1.073 324 L CA 3.114 58.076 54.840 0.204 0.000 0.753 324 L CB -0.952 41.248 42.059 0.234 0.000 0.890 324 L HN 0.754 nan 8.230 nan 0.000 0.432 325 N N -0.566 118.173 118.700 0.066 0.000 2.043 325 N HA -0.229 4.513 4.740 0.004 0.000 0.193 325 N C 1.541 177.069 175.510 0.031 0.000 1.037 325 N CA 1.823 54.898 53.050 0.042 0.000 0.851 325 N CB -0.283 38.225 38.487 0.035 0.000 1.027 325 N HN 0.551 nan 8.380 nan 0.000 0.422 326 N N 0.649 119.360 118.700 0.018 0.000 2.142 326 N HA -0.072 4.670 4.740 0.004 0.000 0.186 326 N C 1.705 177.231 175.510 0.027 0.000 1.023 326 N CA 0.606 53.663 53.050 0.012 0.000 0.852 326 N CB -0.053 38.421 38.487 -0.023 0.000 0.998 326 N HN 0.134 nan 8.380 nan 0.000 0.424 327 L N 0.505 121.722 121.223 -0.009 0.000 2.046 327 L HA -0.166 4.177 4.340 0.004 0.000 0.208 327 L C 2.313 179.222 176.870 0.066 0.000 1.077 327 L CA 1.101 55.948 54.840 0.013 0.000 0.747 327 L CB -0.676 41.312 42.059 -0.119 0.000 0.896 327 L HN 0.228 nan 8.230 nan 0.000 0.432 328 T N -0.684 113.893 114.554 0.038 0.000 2.708 328 T HA -0.246 4.107 4.350 0.004 0.000 0.266 328 T C 1.896 176.583 174.700 -0.022 0.000 1.037 328 T CA 1.574 63.681 62.100 0.010 0.000 1.146 328 T CB -0.120 68.756 68.868 0.014 0.000 0.865 328 T HN 0.241 nan 8.240 nan 0.000 0.435 329 K N 0.222 120.625 120.400 0.005 0.000 2.044 329 K HA -0.146 4.176 4.320 0.004 0.000 0.210 329 K C 2.037 178.631 176.600 -0.010 0.000 1.049 329 K CA 1.482 57.761 56.287 -0.014 0.000 0.927 329 K CB -0.380 32.148 32.500 0.048 0.000 0.713 329 K HN 0.277 nan 8.250 nan 0.000 0.443 330 F N 1.560 121.478 119.950 -0.053 0.000 2.216 330 F HA -0.147 4.382 4.527 0.004 0.000 0.300 330 F C 2.228 178.008 175.800 -0.033 0.000 1.085 330 F CA 1.731 59.741 58.000 0.016 0.000 1.326 330 F CB -0.453 38.548 39.000 0.001 0.000 1.027 330 F HN 0.185 nan 8.300 nan 0.000 0.497 331 S N 0.319 115.959 115.700 -0.100 0.000 2.481 331 S HA -0.219 4.254 4.470 0.004 0.000 0.231 331 S C 1.884 176.320 174.600 -0.274 0.000 0.996 331 S CA 0.695 58.781 58.200 -0.191 0.000 0.942 331 S CB -0.977 62.173 63.200 -0.083 0.000 0.768 331 S HN 0.769 nan 8.310 nan 0.000 0.520 332 Q N 0.427 119.983 119.800 -0.407 0.000 2.226 332 Q HA -0.076 4.267 4.340 0.004 0.000 0.204 332 Q C 1.324 177.057 176.000 -0.445 0.000 0.975 332 Q CA 1.191 56.717 55.803 -0.462 0.000 0.866 332 Q CB -0.898 27.477 28.738 -0.605 0.000 0.915 332 Q HN 0.694 nan 8.270 nan 0.000 0.440 333 F N 0.802 120.661 119.950 -0.152 0.000 2.748 333 F HA 0.109 4.638 4.527 0.004 0.000 0.299 333 F C 1.707 177.420 175.800 -0.144 0.000 1.154 333 F CA 0.130 58.049 58.000 -0.135 0.000 1.446 333 F CB 0.115 39.016 39.000 -0.165 0.000 1.112 333 F HN -0.004 nan 8.300 nan 0.000 0.584 334 L N -0.399 120.784 121.223 -0.067 0.000 2.240 334 L HA -0.112 4.231 4.340 0.004 0.000 0.211 334 L C 2.053 178.911 176.870 -0.019 0.000 1.106 334 L CA 0.919 55.726 54.840 -0.055 0.000 0.793 334 L CB -0.449 41.549 42.059 -0.101 0.000 0.927 334 L HN 0.168 nan 8.230 nan 0.000 0.446 335 N N 0.833 119.519 118.700 -0.024 0.000 2.349 335 N HA -0.055 4.687 4.740 0.004 0.000 0.180 335 N C 0.317 175.844 175.510 0.029 0.000 1.024 335 N CA 0.575 53.638 53.050 0.022 0.000 0.869 335 N CB 0.413 38.906 38.487 0.009 0.000 1.022 335 N HN 0.250 nan 8.380 nan 0.000 0.433 336 K N 0.698 121.110 120.400 0.020 0.000 2.426 336 K HA 0.243 4.566 4.320 0.004 0.000 0.254 336 K C -0.861 175.826 176.600 0.145 0.000 0.936 336 K CA -0.875 55.437 56.287 0.042 0.000 0.801 336 K CB 1.534 34.040 32.500 0.009 0.000 1.139 336 K HN 0.004 nan 8.250 nan 0.000 0.424 337 E N 3.236 123.507 120.200 0.118 0.000 2.414 337 E HA -0.125 4.227 4.350 0.004 0.000 0.263 337 E C -0.802 175.893 176.600 0.158 0.000 1.000 337 E CA -0.295 56.191 56.400 0.143 0.000 0.914 337 E CB 0.282 30.038 29.700 0.095 0.000 0.948 337 E HN 0.641 nan 8.360 nan 0.000 0.444 338 Y N 3.163 123.434 120.300 -0.047 0.000 2.620 338 Y HA 0.008 4.560 4.550 0.004 0.000 0.330 338 Y C -0.149 175.542 175.900 -0.349 0.000 1.186 338 Y CA 0.244 58.101 58.100 -0.405 0.000 1.467 338 Y CB 0.510 38.583 38.460 -0.645 0.000 1.262 338 Y HN 0.526 nan 8.280 nan 0.000 0.550 339 N N 8.280 126.438 118.700 -0.903 0.000 2.524 339 N HA 0.288 5.031 4.740 0.004 0.000 0.261 339 N C -2.438 172.437 175.510 -1.059 0.000 0.998 339 N CA -2.239 50.360 53.050 -0.752 0.000 0.915 339 N CB 1.915 40.186 38.487 -0.360 0.000 1.187 339 N HN 0.323 nan 8.380 nan 0.000 0.507 340 P HA -0.026 nan 4.420 nan 0.000 0.219 340 P C 1.453 178.470 177.300 -0.470 0.000 1.146 340 P CA 0.890 63.442 63.100 -0.914 0.000 0.808 340 P CB 0.550 31.823 31.700 -0.712 0.000 0.779 341 I N -1.618 118.740 120.570 -0.354 0.000 2.252 341 I HA -0.189 3.984 4.170 0.004 0.000 0.245 341 I C 1.972 177.979 176.117 -0.184 0.000 1.102 341 I CA 1.626 62.803 61.300 -0.205 0.000 1.385 341 I CB -0.752 37.160 38.000 -0.146 0.000 1.064 341 I HN -0.024 nan 8.210 nan 0.000 0.414 342 T N -1.171 113.246 114.554 -0.228 0.000 3.023 342 T HA 0.016 4.369 4.350 0.004 0.000 0.249 342 T C 1.069 175.682 174.700 -0.144 0.000 1.050 342 T CA 0.565 62.573 62.100 -0.153 0.000 1.088 342 T CB 0.150 68.943 68.868 -0.126 0.000 0.946 342 T HN 0.171 nan 8.240 nan 0.000 0.480 343 D N 0.541 120.772 120.400 -0.281 0.000 2.398 343 D HA 0.220 4.862 4.640 0.004 0.000 0.210 343 D C 2.052 178.301 176.300 -0.086 0.000 1.094 343 D CA 0.114 54.002 54.000 -0.187 0.000 0.839 343 D CB -0.097 40.467 40.800 -0.393 0.000 0.963 343 D HN 0.386 nan 8.370 nan 0.000 0.506 344 G N 1.645 110.360 108.800 -0.143 0.000 2.505 344 G HA2 -0.349 3.614 3.960 0.004 0.000 0.220 344 G HA3 -0.349 3.614 3.960 0.004 0.000 0.220 344 G C 1.734 176.713 174.900 0.132 0.000 1.145 344 G CA 1.003 46.106 45.100 0.004 0.000 0.761 344 G HN 0.163 nan 8.290 nan 0.000 0.571 345 K N 0.615 121.101 120.400 0.143 0.000 2.211 345 K HA -0.030 4.292 4.320 0.004 0.000 0.204 345 K C 2.427 179.164 176.600 0.228 0.000 1.047 345 K CA 1.045 57.470 56.287 0.230 0.000 0.935 345 K CB -0.691 31.896 32.500 0.145 0.000 0.728 345 K HN 0.224 nan 8.250 nan 0.000 0.452 346 V N 1.993 122.023 119.914 0.192 0.000 2.568 346 V HA -0.257 3.865 4.120 0.004 0.000 0.253 346 V C 2.118 178.278 176.094 0.110 0.000 1.072 346 V CA 1.874 64.299 62.300 0.209 0.000 1.084 346 V CB -0.905 31.148 31.823 0.382 0.000 0.676 346 V HN 0.528 nan 8.190 nan 0.000 0.469 347 I N -2.722 117.826 120.570 -0.037 0.000 2.756 347 I HA -0.179 3.994 4.170 0.004 0.000 0.262 347 I C 1.944 177.836 176.117 -0.375 0.000 1.225 347 I CA 1.730 62.880 61.300 -0.250 0.000 1.472 347 I CB -0.531 37.231 38.000 -0.397 0.000 1.094 347 I HN 0.256 nan 8.210 nan 0.000 0.454 348 Y N 1.387 121.721 120.300 0.056 0.000 2.468 348 Y HA 0.293 4.845 4.550 0.004 0.000 0.268 348 Y C 1.473 177.397 175.900 0.040 0.000 1.177 348 Y CA -0.134 57.989 58.100 0.038 0.000 1.265 348 Y CB -0.182 38.296 38.460 0.030 0.000 1.103 348 Y HN 0.261 nan 8.280 nan 0.000 0.522 349 E N 0.341 120.623 120.200 0.137 0.000 2.465 349 E HA 0.175 4.527 4.350 0.004 0.000 0.195 349 E C -0.272 176.375 176.600 0.077 0.000 1.028 349 E CA -0.085 56.384 56.400 0.114 0.000 0.899 349 E CB 0.335 30.105 29.700 0.118 0.000 1.032 349 E HN 0.352 nan 8.360 nan 0.000 0.468 350 L N 2.085 123.343 121.223 0.058 0.000 2.416 350 L HA 0.126 4.468 4.340 0.004 0.000 0.272 350 L C 0.749 177.638 176.870 0.031 0.000 1.161 350 L CA 0.180 55.039 54.840 0.032 0.000 0.845 350 L CB 0.440 42.500 42.059 0.001 0.000 1.119 350 L HN 0.028 nan 8.230 nan 0.000 0.464 351 E N 1.825 122.039 120.200 0.024 0.000 2.374 351 E HA 0.057 4.410 4.350 0.004 0.000 0.260 351 E C -0.522 176.086 176.600 0.013 0.000 1.101 351 E CA -0.482 55.931 56.400 0.022 0.000 0.907 351 E CB 1.153 30.866 29.700 0.021 0.000 1.014 351 E HN 0.515 nan 8.360 nan 0.000 0.427 352 D N 0.000 120.408 120.400 0.014 0.000 6.856 352 D HA 0.000 4.642 4.640 0.004 0.000 0.175 352 D CA 0.000 54.005 54.000 0.009 0.000 0.868 352 D CB 0.000 40.806 40.800 0.011 0.000 0.688 352 D HN 0.000 nan 8.370 nan 0.000 0.683