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 3h84_1_B DATA FIRST_RESID 5 DATA SEQUENCE VEPNLHSLIT STTHKWIFVG GKGGVGKTTS SCSIAIQMAL SQPNKQFLLI DATA SEQUENCE STDPAHNLSD AFGEKFGKDA RKVTGMNNLS CMEIDPSAXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXLGSLLQGG ALADLTGSIP GIDEALSFME VMKHIKRQEQ DATA SEQUENCE GEGETFDTVI FDTAPTGHTL RFLQLPNTLS KLLEKFGEIT NKLGPMLNSF DATA SEQUENCE MGAGNVDISG KLNELKANVE TIRQQFTDPD LTTFVCVCIS EFLSLYETER DATA SEQUENCE LIQELISYDM DVNSIIVNQL LFAENDQEHN CKRCQARWKM QKKYLDQIDE DATA SEQUENCE LYEDFHVVKM PLCAGEIRGL NNLTKFSQFL NKEYNPITDG KVIYELE 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 0.000 176.120 176.094 0.043 0.000 1.182 5 V CA 0.000 62.265 62.300 -0.058 0.000 1.235 5 V CB 0.000 31.712 31.823 -0.184 0.000 1.184 6 E N 6.083 126.389 120.200 0.177 0.000 2.373 6 E HA 0.195 4.560 4.350 0.025 0.000 0.267 6 E C -2.014 174.750 176.600 0.273 0.000 1.032 6 E CA -1.542 54.987 56.400 0.215 0.000 0.889 6 E CB 1.205 31.029 29.700 0.206 0.000 0.984 6 E HN 0.440 nan 8.360 nan 0.000 0.425 7 P HA 0.025 nan 4.420 nan 0.000 0.228 7 P C -1.412 175.986 177.300 0.163 0.000 1.748 7 P CA 0.170 63.377 63.100 0.179 0.000 0.909 7 P CB -0.418 31.369 31.700 0.145 0.000 1.882 8 N N -0.957 117.845 118.700 0.170 0.000 3.020 8 N HA 0.216 4.971 4.740 0.025 0.000 0.248 8 N C -0.424 175.079 175.510 -0.012 0.000 1.480 8 N CA -0.982 52.122 53.050 0.091 0.000 0.874 8 N CB 0.303 38.839 38.487 0.081 0.000 1.433 8 N HN -0.225 nan 8.380 nan 0.000 0.530 9 L N 0.325 121.521 121.223 -0.046 0.000 2.791 9 L HA 0.211 4.566 4.340 0.025 0.000 0.239 9 L C 1.602 178.398 176.870 -0.124 0.000 1.203 9 L CA -0.249 54.503 54.840 -0.147 0.000 1.002 9 L CB -0.692 41.304 42.059 -0.105 0.000 1.295 9 L HN 0.728 nan 8.230 nan 0.000 0.504 10 H N 1.026 120.011 119.070 -0.143 0.000 2.352 10 H HA -0.195 4.376 4.556 0.025 0.000 0.299 10 H C 2.191 177.458 175.328 -0.103 0.000 1.097 10 H CA 2.111 58.100 56.048 -0.099 0.000 1.311 10 H CB 0.487 30.216 29.762 -0.055 0.000 1.377 10 H HN 0.487 nan 8.280 nan 0.000 0.504 11 S N 0.503 116.053 115.700 -0.250 0.000 2.402 11 S HA -0.102 4.383 4.470 0.025 0.000 0.229 11 S C 2.370 176.834 174.600 -0.227 0.000 1.021 11 S CA 0.854 58.905 58.200 -0.247 0.000 0.974 11 S CB -0.669 62.471 63.200 -0.100 0.000 0.800 11 S HN 0.438 nan 8.310 nan 0.000 0.484 12 L N 0.663 121.732 121.223 -0.257 0.000 2.044 12 L HA 0.095 4.450 4.340 0.025 0.000 0.205 12 L C 2.473 179.219 176.870 -0.207 0.000 1.075 12 L CA 1.434 56.113 54.840 -0.268 0.000 0.747 12 L CB -0.432 41.455 42.059 -0.287 0.000 0.903 12 L HN 0.340 nan 8.230 nan 0.000 0.435 13 I N -0.008 120.441 120.570 -0.200 0.000 2.335 13 I HA -0.298 3.887 4.170 0.025 0.000 0.251 13 I C 2.090 178.114 176.117 -0.154 0.000 1.129 13 I CA 1.946 63.144 61.300 -0.170 0.000 1.402 13 I CB -0.204 37.712 38.000 -0.140 0.000 1.069 13 I HN 0.416 nan 8.210 nan 0.000 0.424 14 T N -3.651 110.776 114.554 -0.211 0.000 3.069 14 T HA 0.137 4.502 4.350 0.025 0.000 0.252 14 T C 0.816 175.467 174.700 -0.082 0.000 1.053 14 T CA -0.257 61.745 62.100 -0.163 0.000 0.964 14 T CB -0.047 68.652 68.868 -0.282 0.000 1.005 14 T HN 0.113 nan 8.240 nan 0.000 0.532 15 S N 2.337 118.005 115.700 -0.053 0.000 2.549 15 S HA 0.218 4.703 4.470 0.025 0.000 0.286 15 S C 1.355 175.998 174.600 0.073 0.000 1.314 15 S CA 0.169 58.396 58.200 0.045 0.000 1.062 15 S CB 0.491 63.788 63.200 0.162 0.000 0.865 15 S HN 0.598 nan 8.310 nan 0.000 0.498 16 T N 0.528 115.115 114.554 0.055 0.000 3.054 16 T HA 0.108 4.473 4.350 0.025 0.000 0.255 16 T C 1.443 176.149 174.700 0.009 0.000 1.035 16 T CA 0.383 62.501 62.100 0.031 0.000 0.941 16 T CB -0.167 68.707 68.868 0.010 0.000 1.026 16 T HN 0.698 nan 8.240 nan 0.000 0.533 17 T N -1.507 113.061 114.554 0.024 0.000 3.034 17 T HA 0.130 4.495 4.350 0.025 0.000 0.248 17 T C 0.713 175.349 174.700 -0.107 0.000 1.040 17 T CA -0.123 61.943 62.100 -0.058 0.000 1.107 17 T CB -0.469 68.339 68.868 -0.101 0.000 0.932 17 T HN 0.473 nan 8.240 nan 0.000 0.474 18 H N 2.530 121.587 119.070 -0.022 0.000 2.848 18 H HA 0.242 4.813 4.556 0.025 0.000 0.317 18 H C 0.916 176.167 175.328 -0.129 0.000 1.046 18 H CA 0.361 56.394 56.048 -0.025 0.000 1.470 18 H CB 1.128 30.896 29.762 0.012 0.000 1.483 18 H HN 0.555 nan 8.280 nan 0.000 0.548 19 K N 2.359 122.650 120.400 -0.181 0.000 2.412 19 K HA 0.084 4.419 4.320 0.025 0.000 0.202 19 K C -0.531 175.651 176.600 -0.696 0.000 1.102 19 K CA -0.008 55.931 56.287 -0.581 0.000 1.027 19 K CB 0.814 32.767 32.500 -0.911 0.000 0.931 19 K HN 0.343 nan 8.250 nan 0.000 0.557 20 W N 2.549 123.953 121.300 0.173 0.000 2.587 20 W HA 0.475 5.151 4.660 0.027 0.000 0.324 20 W C -0.907 175.653 176.519 0.068 0.000 1.008 20 W CA -0.860 56.574 57.345 0.148 0.000 1.265 20 W CB 1.108 30.721 29.460 0.256 0.000 1.328 20 W HN -0.214 nan 8.180 nan 0.000 0.432 21 I N 3.874 124.518 120.570 0.125 0.000 2.382 21 I HA 0.369 4.554 4.170 0.025 0.000 0.286 21 I C -0.768 175.305 176.117 -0.074 0.000 1.002 21 I CA -1.232 60.094 61.300 0.044 0.000 1.135 21 I CB 0.347 38.329 38.000 -0.030 0.000 1.288 21 I HN 0.237 nan 8.210 nan 0.000 0.448 22 F N 5.154 125.100 119.950 -0.007 0.000 2.404 22 F HA 0.526 5.068 4.527 0.025 0.000 0.339 22 F C 0.407 175.820 175.800 -0.646 0.000 1.105 22 F CA -0.657 57.192 58.000 -0.252 0.000 1.087 22 F CB 1.765 40.551 39.000 -0.358 0.000 1.143 22 F HN 0.065 nan 8.300 nan 0.000 0.491 23 V N 2.161 121.851 119.914 -0.373 0.000 2.531 23 V HA 0.888 5.023 4.120 0.025 0.000 0.301 23 V C -0.072 175.860 176.094 -0.271 0.000 1.034 23 V CA -0.670 61.414 62.300 -0.360 0.000 0.865 23 V CB 1.453 33.197 31.823 -0.132 0.000 0.995 23 V HN 0.938 nan 8.190 nan 0.000 0.424 24 G N 1.822 110.527 108.800 -0.157 0.000 2.704 24 G HA2 0.816 4.791 3.960 0.025 0.000 0.293 24 G HA3 0.816 4.791 3.960 0.025 0.000 0.293 24 G C -0.626 174.427 174.900 0.255 0.000 1.421 24 G CA -0.293 44.932 45.100 0.208 0.000 0.870 24 G HN 1.261 nan 8.290 nan 0.000 0.492 25 G N 0.062 108.971 108.800 0.182 0.000 2.219 25 G HA2 0.445 4.420 3.960 0.025 0.000 0.304 25 G HA3 0.445 4.420 3.960 0.025 0.000 0.304 25 G C -1.280 173.667 174.900 0.079 0.000 1.712 25 G CA -0.790 44.382 45.100 0.120 0.000 0.905 25 G HN 0.586 nan 8.290 nan 0.000 0.706 26 K N 0.811 121.247 120.400 0.059 0.000 2.130 26 K HA 0.632 4.967 4.320 0.025 0.000 0.268 26 K C 0.872 177.491 176.600 0.031 0.000 0.983 26 K CA 0.256 56.566 56.287 0.038 0.000 0.893 26 K CB 1.261 33.776 32.500 0.025 0.000 1.066 26 K HN 1.921 nan 8.250 nan 0.000 0.450 27 G N 2.104 110.918 108.800 0.024 0.000 2.237 27 G HA2 -0.070 3.905 3.960 0.025 0.000 0.153 27 G HA3 -0.070 3.905 3.960 0.025 0.000 0.153 27 G C 0.398 175.307 174.900 0.016 0.000 1.039 27 G CA -0.049 45.062 45.100 0.019 0.000 0.719 27 G HN 1.236 nan 8.290 nan 0.000 0.491 28 G N -1.926 106.883 108.800 0.015 0.000 2.370 28 G HA2 0.063 4.038 3.960 0.025 0.000 0.295 28 G HA3 0.063 4.038 3.960 0.025 0.000 0.295 28 G C 0.678 175.584 174.900 0.010 0.000 1.045 28 G CA 0.547 45.653 45.100 0.009 0.000 1.199 28 G HN 1.652 nan 8.290 nan 0.000 0.513 29 V N 0.207 120.131 119.914 0.017 0.000 3.380 29 V HA 0.553 4.687 4.120 0.025 0.000 0.307 29 V C 1.856 177.967 176.094 0.028 0.000 1.434 29 V CA 1.535 63.849 62.300 0.023 0.000 1.075 29 V CB -0.022 31.820 31.823 0.031 0.000 0.954 29 V HN 2.305 nan 8.190 nan 0.000 0.444 30 G N 1.053 109.863 108.800 0.016 0.000 2.132 30 G HA2 -0.314 3.661 3.960 0.025 0.000 0.234 30 G HA3 -0.314 3.661 3.960 0.025 0.000 0.234 30 G C 1.020 175.937 174.900 0.029 0.000 0.989 30 G CA 0.713 45.822 45.100 0.014 0.000 0.676 30 G HN 0.479 nan 8.290 nan 0.000 0.522 31 K N 0.207 120.624 120.400 0.028 0.000 2.032 31 K HA -0.161 4.174 4.320 0.025 0.000 0.209 31 K C 2.755 179.367 176.600 0.020 0.000 1.048 31 K CA 2.452 58.760 56.287 0.034 0.000 0.927 31 K CB -0.437 32.089 32.500 0.043 0.000 0.712 31 K HN 0.628 nan 8.250 nan 0.000 0.441 32 T N -1.479 113.080 114.554 0.007 0.000 2.904 32 T HA -0.059 4.305 4.350 0.025 0.000 0.267 32 T C 1.845 176.528 174.700 -0.029 0.000 1.059 32 T CA 1.789 63.886 62.100 -0.004 0.000 1.137 32 T CB -0.496 68.370 68.868 -0.002 0.000 0.879 32 T HN 0.231 nan 8.240 nan 0.000 0.467 33 T N 1.957 116.488 114.554 -0.038 0.000 2.720 33 T HA -0.077 4.288 4.350 0.025 0.000 0.268 33 T C 2.354 177.074 174.700 0.033 0.000 1.037 33 T CA 1.686 63.758 62.100 -0.046 0.000 1.144 33 T CB -0.618 68.200 68.868 -0.082 0.000 0.864 33 T HN 0.465 nan 8.240 nan 0.000 0.444 34 S N 1.306 117.040 115.700 0.058 0.000 2.368 34 S HA -0.075 4.410 4.470 0.025 0.000 0.224 34 S C 2.524 177.133 174.600 0.015 0.000 1.029 34 S CA 0.997 59.235 58.200 0.063 0.000 0.988 34 S CB -0.368 62.867 63.200 0.059 0.000 0.838 34 S HN 0.437 nan 8.310 nan 0.000 0.462 35 S N 0.958 116.658 115.700 -0.001 0.000 2.353 35 S HA -0.149 4.336 4.470 0.025 0.000 0.222 35 S C 2.186 176.780 174.600 -0.011 0.000 1.035 35 S CA 1.337 59.526 58.200 -0.018 0.000 1.025 35 S CB -0.609 62.584 63.200 -0.012 0.000 0.902 35 S HN 0.627 nan 8.310 nan 0.000 0.440 36 C N 1.305 120.603 119.300 -0.004 0.000 2.429 36 C HA -0.022 4.453 4.460 0.025 0.000 0.277 36 C C 3.079 178.079 174.990 0.016 0.000 1.262 36 C CA 0.765 59.792 59.018 0.016 0.000 1.733 36 C CB -1.470 26.151 27.740 -0.198 0.000 2.010 36 C HN 0.538 nan 8.230 nan 0.000 0.483 37 S N 0.919 116.621 115.700 0.004 0.000 2.368 37 S HA -0.056 4.429 4.470 0.025 0.000 0.224 37 S C 1.641 176.219 174.600 -0.036 0.000 1.029 37 S CA 1.283 59.491 58.200 0.014 0.000 0.988 37 S CB -0.337 62.907 63.200 0.074 0.000 0.838 37 S HN 0.573 nan 8.310 nan 0.000 0.462 38 I N 1.689 122.230 120.570 -0.048 0.000 2.226 38 I HA -0.206 3.979 4.170 0.025 0.000 0.245 38 I C 2.672 178.705 176.117 -0.141 0.000 1.100 38 I CA 1.091 62.337 61.300 -0.092 0.000 1.374 38 I CB -0.457 37.493 38.000 -0.084 0.000 1.057 38 I HN 0.259 nan 8.210 nan 0.000 0.413 39 A N 0.973 123.723 122.820 -0.115 0.000 1.902 39 A HA -0.168 4.166 4.320 0.025 0.000 0.217 39 A C 2.293 179.750 177.584 -0.213 0.000 1.181 39 A CA 1.526 53.464 52.037 -0.164 0.000 0.623 39 A CB -0.796 18.156 19.000 -0.081 0.000 0.818 39 A HN 0.363 nan 8.150 nan 0.000 0.443 40 I N -0.717 119.797 120.570 -0.093 0.000 2.179 40 I HA -0.263 3.921 4.170 0.025 0.000 0.242 40 I C 2.753 178.776 176.117 -0.156 0.000 1.088 40 I CA 1.194 62.448 61.300 -0.077 0.000 1.357 40 I CB -0.326 37.687 38.000 0.021 0.000 1.051 40 I HN 0.297 nan 8.210 nan 0.000 0.409 41 Q N 0.111 119.819 119.800 -0.154 0.000 2.096 41 Q HA -0.201 4.154 4.340 0.025 0.000 0.204 41 Q C 2.261 178.117 176.000 -0.239 0.000 0.982 41 Q CA 1.798 57.503 55.803 -0.163 0.000 0.850 41 Q CB -0.299 28.359 28.738 -0.134 0.000 0.901 41 Q HN 0.570 nan 8.270 nan 0.000 0.422 42 M N -0.749 118.628 119.600 -0.372 0.000 2.156 42 M HA -0.086 4.409 4.480 0.025 0.000 0.264 42 M C 2.240 178.012 176.300 -0.880 0.000 1.067 42 M CA 1.321 56.274 55.300 -0.578 0.000 1.131 42 M CB -0.324 31.852 32.600 -0.708 0.000 1.368 42 M HN 0.132 nan 8.290 nan 0.000 0.416 43 A N 0.720 122.982 122.820 -0.931 0.000 1.873 43 A HA -0.099 4.235 4.320 0.025 0.000 0.215 43 A C 2.086 179.554 177.584 -0.194 0.000 1.186 43 A CA 1.285 52.968 52.037 -0.590 0.000 0.616 43 A CB -0.908 17.901 19.000 -0.319 0.000 0.823 43 A HN 0.437 nan 8.150 nan 0.000 0.442 44 L N -0.399 120.723 121.223 -0.168 0.000 2.083 44 L HA -0.137 4.218 4.340 0.025 0.000 0.209 44 L C 2.636 179.469 176.870 -0.062 0.000 1.083 44 L CA 1.466 56.257 54.840 -0.082 0.000 0.752 44 L CB -0.360 41.654 42.059 -0.074 0.000 0.899 44 L HN 0.314 nan 8.230 nan 0.000 0.433 45 S N -1.232 114.413 115.700 -0.091 0.000 2.461 45 S HA -0.035 4.449 4.470 0.025 0.000 0.228 45 S C 0.772 175.370 174.600 -0.004 0.000 1.005 45 S CA 0.707 58.878 58.200 -0.048 0.000 0.942 45 S CB 0.030 63.190 63.200 -0.067 0.000 0.776 45 S HN 0.458 nan 8.310 nan 0.000 0.514 46 Q N 0.688 120.504 119.800 0.027 0.000 3.122 46 Q HA 0.214 4.569 4.340 0.025 0.000 0.282 46 Q C -2.264 173.849 176.000 0.188 0.000 0.947 46 Q CA -1.651 54.233 55.803 0.134 0.000 0.812 46 Q CB 1.317 30.211 28.738 0.261 0.000 1.333 46 Q HN 0.194 nan 8.270 nan 0.000 0.430 47 P HA -0.179 nan 4.420 nan 0.000 0.225 47 P C 0.488 177.837 177.300 0.081 0.000 1.148 47 P CA 1.175 64.329 63.100 0.089 0.000 0.779 47 P CB 0.288 32.015 31.700 0.045 0.000 0.780 48 N N -0.790 117.950 118.700 0.066 0.000 2.463 48 N HA -0.022 4.733 4.740 0.025 0.000 0.181 48 N C 0.507 176.017 175.510 -0.000 0.000 1.078 48 N CA 0.605 53.671 53.050 0.027 0.000 0.902 48 N CB -0.140 38.354 38.487 0.012 0.000 0.970 48 N HN 0.048 nan 8.380 nan 0.000 0.451 49 K N 0.951 121.361 120.400 0.018 0.000 2.156 49 K HA 0.298 4.633 4.320 0.025 0.000 0.250 49 K C -0.074 176.408 176.600 -0.196 0.000 0.955 49 K CA -0.500 55.694 56.287 -0.155 0.000 0.855 49 K CB 1.586 33.906 32.500 -0.301 0.000 1.101 49 K HN 0.069 nan 8.250 nan 0.000 0.434 50 Q N 1.738 121.349 119.800 -0.315 0.000 2.271 50 Q HA 0.417 4.772 4.340 0.025 0.000 0.258 50 Q C -0.792 175.042 176.000 -0.277 0.000 0.936 50 Q CA -0.369 55.358 55.803 -0.127 0.000 0.909 50 Q CB 0.998 29.724 28.738 -0.020 0.000 1.253 50 Q HN 0.371 nan 8.270 nan 0.000 0.440 51 F N 1.720 121.717 119.950 0.079 0.000 2.508 51 F HA 0.458 5.000 4.527 0.025 0.000 0.325 51 F C -0.021 175.622 175.800 -0.261 0.000 1.090 51 F CA -0.905 57.054 58.000 -0.069 0.000 0.945 51 F CB 1.705 40.640 39.000 -0.108 0.000 1.156 51 F HN 0.193 nan 8.300 nan 0.000 0.463 52 L N 5.020 126.018 121.223 -0.376 0.000 2.362 52 L HA 0.607 4.962 4.340 0.025 0.000 0.275 52 L C -1.836 174.757 176.870 -0.463 0.000 0.998 52 L CA -0.955 53.443 54.840 -0.738 0.000 0.820 52 L CB 1.766 42.914 42.059 -1.519 0.000 1.270 52 L HN 0.643 nan 8.230 nan 0.000 0.415 53 L N 6.688 127.667 121.223 -0.406 0.000 2.305 53 L HA 0.604 4.959 4.340 0.025 0.000 0.284 53 L C -1.020 175.654 176.870 -0.328 0.000 1.013 53 L CA -0.066 54.582 54.840 -0.320 0.000 0.819 53 L CB 1.483 43.409 42.059 -0.223 0.000 1.227 53 L HN 0.631 nan 8.230 nan 0.000 0.417 54 I N 3.760 124.163 120.570 -0.278 0.000 2.545 54 I HA 0.645 4.830 4.170 0.025 0.000 0.292 54 I C -0.859 175.215 176.117 -0.072 0.000 1.040 54 I CA 0.024 61.208 61.300 -0.194 0.000 1.068 54 I CB 1.962 39.846 38.000 -0.194 0.000 1.251 54 I HN 0.703 nan 8.210 nan 0.000 0.424 55 S N 3.040 118.705 115.700 -0.058 0.000 2.566 55 S HA 0.576 5.061 4.470 0.025 0.000 0.298 55 S C 0.266 174.851 174.600 -0.025 0.000 1.083 55 S CA 0.027 58.219 58.200 -0.013 0.000 0.978 55 S CB 1.599 64.785 63.200 -0.023 0.000 1.073 55 S HN 0.739 nan 8.310 nan 0.000 0.491 56 T N -0.526 114.030 114.554 0.004 0.000 3.091 56 T HA 0.266 4.630 4.350 0.025 0.000 0.277 56 T C -0.157 174.516 174.700 -0.045 0.000 0.996 56 T CA -0.342 61.746 62.100 -0.020 0.000 0.897 56 T CB -0.146 68.745 68.868 0.039 0.000 1.109 56 T HN 0.474 nan 8.240 nan 0.000 0.534 57 D N 3.807 124.176 120.400 -0.053 0.000 2.401 57 D HA 0.180 4.834 4.640 0.025 0.000 0.254 57 D C -0.988 175.229 176.300 -0.139 0.000 1.192 57 D CA -2.081 51.887 54.000 -0.054 0.000 0.885 57 D CB 1.707 42.495 40.800 -0.021 0.000 1.147 57 D HN 0.074 nan 8.370 nan 0.000 0.478 58 P HA -0.098 nan 4.420 nan 0.000 0.225 58 P C 0.748 178.046 177.300 -0.004 0.000 1.148 58 P CA 0.544 63.593 63.100 -0.084 0.000 0.779 58 P CB 0.179 31.875 31.700 -0.006 0.000 0.780 59 A N -0.738 122.092 122.820 0.017 0.000 2.209 59 A HA -0.117 4.218 4.320 0.025 0.000 0.212 59 A C 0.539 178.228 177.584 0.175 0.000 1.158 59 A CA 0.241 52.331 52.037 0.089 0.000 0.742 59 A CB -1.351 17.683 19.000 0.056 0.000 0.790 59 A HN 0.292 nan 8.150 nan 0.000 0.472 60 H N -0.065 119.035 119.070 0.049 0.000 2.765 60 H HA -0.131 4.440 4.556 0.025 0.000 0.332 60 H C 0.800 176.179 175.328 0.085 0.000 1.180 60 H CA 0.669 56.760 56.048 0.072 0.000 1.142 60 H CB -1.395 28.410 29.762 0.072 0.000 1.576 60 H HN 0.881 nan 8.280 nan 0.000 0.420 61 N N 0.874 119.647 118.700 0.121 0.000 2.244 61 N HA -0.096 4.659 4.740 0.025 0.000 0.183 61 N C 1.878 177.468 175.510 0.135 0.000 1.016 61 N CA 0.981 54.090 53.050 0.098 0.000 0.866 61 N CB -0.364 38.154 38.487 0.052 0.000 0.980 61 N HN 0.539 nan 8.380 nan 0.000 0.430 62 L N 0.121 121.458 121.223 0.191 0.000 2.131 62 L HA 0.040 4.395 4.340 0.025 0.000 0.206 62 L C 2.357 179.556 176.870 0.547 0.000 1.087 62 L CA 0.738 55.764 54.840 0.309 0.000 0.767 62 L CB -0.461 41.707 42.059 0.182 0.000 0.917 62 L HN 0.105 nan 8.230 nan 0.000 0.441 63 S N -0.070 115.940 115.700 0.517 0.000 2.370 63 S HA -0.249 4.235 4.470 0.025 0.000 0.226 63 S C 1.592 176.324 174.600 0.220 0.000 1.033 63 S CA 1.879 60.309 58.200 0.383 0.000 1.011 63 S CB -0.275 63.068 63.200 0.238 0.000 0.852 63 S HN 0.483 nan 8.310 nan 0.000 0.457 64 D N 1.089 121.593 120.400 0.173 0.000 2.117 64 D HA -0.035 4.620 4.640 0.025 0.000 0.197 64 D C 1.955 178.290 176.300 0.059 0.000 0.987 64 D CA 1.253 55.307 54.000 0.090 0.000 0.829 64 D CB -0.255 40.586 40.800 0.069 0.000 0.961 64 D HN 0.326 nan 8.370 nan 0.000 0.460 65 A N -0.866 121.987 122.820 0.055 0.000 1.898 65 A HA -0.039 4.296 4.320 0.025 0.000 0.216 65 A C 1.861 179.344 177.584 -0.168 0.000 1.181 65 A CA 0.914 52.889 52.037 -0.102 0.000 0.620 65 A CB -0.815 18.066 19.000 -0.199 0.000 0.819 65 A HN 0.343 nan 8.150 nan 0.000 0.442 66 F N -0.935 119.092 119.950 0.127 0.000 2.619 66 F HA 0.320 4.861 4.527 0.024 0.000 0.293 66 F C 1.857 177.689 175.800 0.054 0.000 1.119 66 F CA 0.701 58.781 58.000 0.135 0.000 1.445 66 F CB 0.051 39.240 39.000 0.316 0.000 1.119 66 F HN 0.362 nan 8.300 nan 0.000 0.573 67 G N 1.335 110.238 108.800 0.173 0.000 2.182 67 G HA2 -0.246 3.728 3.960 0.025 0.000 0.248 67 G HA3 -0.246 3.728 3.960 0.025 0.000 0.248 67 G C -0.156 174.737 174.900 -0.010 0.000 1.042 67 G CA 0.359 45.495 45.100 0.059 0.000 0.775 67 G HN 0.488 nan 8.290 nan 0.000 0.501 68 E N -1.272 118.872 120.200 -0.092 0.000 2.413 68 E HA 0.602 4.967 4.350 0.025 0.000 0.277 68 E C -0.666 175.623 176.600 -0.519 0.000 0.958 68 E CA -1.412 54.806 56.400 -0.303 0.000 0.779 68 E CB 1.269 30.745 29.700 -0.374 0.000 1.278 68 E HN 0.099 nan 8.360 nan 0.000 0.456 69 K N 1.663 121.799 120.400 -0.440 0.000 2.338 69 K HA 0.273 4.608 4.320 0.025 0.000 0.290 69 K C -1.110 175.231 176.600 -0.433 0.000 1.069 69 K CA -0.035 56.051 56.287 -0.335 0.000 0.941 69 K CB 0.150 32.535 32.500 -0.190 0.000 1.023 69 K HN 0.232 nan 8.250 nan 0.000 0.477 70 F N 0.558 120.524 119.950 0.026 0.000 2.507 70 F HA 0.603 5.145 4.527 0.025 0.000 0.327 70 F C 1.046 176.891 175.800 0.074 0.000 1.068 70 F CA -0.491 57.532 58.000 0.037 0.000 0.965 70 F CB 2.015 41.041 39.000 0.043 0.000 1.192 70 F HN 0.593 nan 8.300 nan 0.000 0.476 71 G N 0.744 109.706 108.800 0.269 0.000 2.846 71 G HA2 0.273 4.248 3.960 0.025 0.000 0.299 71 G HA3 0.273 4.248 3.960 0.025 0.000 0.299 71 G C -0.037 174.926 174.900 0.105 0.000 1.242 71 G CA -0.597 44.611 45.100 0.180 0.000 0.800 71 G HN 0.535 nan 8.290 nan 0.000 0.538 72 K N -0.439 119.998 120.400 0.063 0.000 2.211 72 K HA 0.024 4.359 4.320 0.025 0.000 0.203 72 K C -0.340 176.298 176.600 0.064 0.000 1.050 72 K CA 0.995 57.289 56.287 0.011 0.000 0.945 72 K CB -0.019 32.492 32.500 0.018 0.000 0.732 72 K HN 0.228 nan 8.250 nan 0.000 0.451 73 D N 2.007 122.457 120.400 0.083 0.000 2.277 73 D HA 0.191 4.846 4.640 0.025 0.000 0.249 73 D C -0.571 175.790 176.300 0.101 0.000 1.134 73 D CA -0.035 54.020 54.000 0.092 0.000 0.863 73 D CB 1.550 42.397 40.800 0.079 0.000 1.143 73 D HN 0.329 nan 8.370 nan 0.000 0.458 74 A N 4.182 127.067 122.820 0.109 0.000 2.524 74 A HA 0.179 4.514 4.320 0.025 0.000 0.250 74 A C 0.377 178.037 177.584 0.126 0.000 1.078 74 A CA 0.119 52.222 52.037 0.111 0.000 0.761 74 A CB 0.319 19.442 19.000 0.205 0.000 1.012 74 A HN 0.472 nan 8.150 nan 0.000 0.500 75 R N 2.473 123.056 120.500 0.139 0.000 2.621 75 R HA 0.300 4.655 4.340 0.025 0.000 0.292 75 R C -0.773 175.616 176.300 0.147 0.000 0.969 75 R CA -1.055 55.142 56.100 0.162 0.000 0.887 75 R CB 1.869 32.298 30.300 0.214 0.000 1.180 75 R HN 0.655 nan 8.270 nan 0.000 0.450 76 K N 1.950 122.411 120.400 0.102 0.000 2.436 76 K HA 0.034 4.369 4.320 0.025 0.000 0.275 76 K C 0.435 177.085 176.600 0.084 0.000 0.999 76 K CA -0.051 56.274 56.287 0.062 0.000 0.980 76 K CB 0.922 33.451 32.500 0.048 0.000 0.919 76 K HN 0.451 nan 8.250 nan 0.000 0.484 77 V N 1.328 121.241 119.914 -0.002 0.000 2.555 77 V HA 0.079 4.214 4.120 0.025 0.000 0.286 77 V C 0.092 176.188 176.094 0.004 0.000 1.044 77 V CA -0.342 61.951 62.300 -0.011 0.000 1.026 77 V CB 0.568 32.169 31.823 -0.368 0.000 0.981 77 V HN 0.695 nan 8.190 nan 0.000 0.480 78 T N 5.898 120.465 114.554 0.021 0.000 2.871 78 T HA 0.465 4.830 4.350 0.025 0.000 0.296 78 T C 1.321 176.043 174.700 0.036 0.000 0.998 78 T CA 0.938 63.050 62.100 0.020 0.000 1.162 78 T CB 0.404 69.277 68.868 0.008 0.000 0.947 78 T HN 2.006 nan 8.240 nan 0.000 0.536 79 G N 2.848 111.665 108.800 0.028 0.000 2.213 79 G HA2 -0.180 3.795 3.960 0.025 0.000 0.226 79 G HA3 -0.180 3.795 3.960 0.025 0.000 0.226 79 G C 0.060 174.977 174.900 0.028 0.000 0.992 79 G CA -0.457 44.663 45.100 0.033 0.000 0.632 79 G HN 0.573 nan 8.290 nan 0.000 0.511 80 M N 1.294 120.907 119.600 0.022 0.000 2.465 80 M HA 0.411 4.906 4.480 0.025 0.000 0.316 80 M C 0.527 176.840 176.300 0.021 0.000 1.121 80 M CA -0.747 54.563 55.300 0.018 0.000 0.934 80 M CB 1.525 34.127 32.600 0.004 0.000 1.692 80 M HN 0.272 nan 8.290 nan 0.000 0.444 81 N N 0.173 118.890 118.700 0.028 0.000 2.214 81 N HA 0.020 4.775 4.740 0.025 0.000 0.214 81 N C 0.096 175.638 175.510 0.053 0.000 1.132 81 N CA 0.091 53.161 53.050 0.033 0.000 0.856 81 N CB 0.283 38.785 38.487 0.025 0.000 1.020 81 N HN 0.565 nan 8.380 nan 0.000 0.509 82 N N -0.061 118.679 118.700 0.067 0.000 2.297 82 N HA 0.183 4.938 4.740 0.025 0.000 0.208 82 N C -0.847 174.764 175.510 0.169 0.000 1.176 82 N CA -0.123 53.002 53.050 0.124 0.000 0.882 82 N CB 0.693 39.259 38.487 0.131 0.000 1.134 82 N HN 0.200 nan 8.380 nan 0.000 0.489 83 L N 0.837 122.105 121.223 0.075 0.000 2.341 83 L HA 0.646 5.000 4.340 0.025 0.000 0.278 83 L C -0.914 175.919 176.870 -0.062 0.000 1.005 83 L CA -0.304 54.546 54.840 0.018 0.000 0.818 83 L CB 1.821 43.843 42.059 -0.063 0.000 1.259 83 L HN -0.142 nan 8.230 nan 0.000 0.418 84 S N 2.833 118.468 115.700 -0.108 0.000 2.568 84 S HA 0.753 5.238 4.470 0.025 0.000 0.302 84 S C -1.094 173.267 174.600 -0.398 0.000 1.082 84 S CA -0.540 57.555 58.200 -0.176 0.000 1.009 84 S CB 1.515 64.707 63.200 -0.013 0.000 1.069 84 S HN 0.743 nan 8.310 nan 0.000 0.500 85 C N 2.332 121.313 119.300 -0.530 0.000 2.561 85 C HA 0.700 5.175 4.460 0.025 0.000 0.319 85 C C -0.250 174.469 174.990 -0.452 0.000 1.198 85 C CA -0.702 57.870 59.018 -0.742 0.000 1.665 85 C CB 0.714 27.485 27.740 -1.616 0.000 2.258 85 C HN 0.794 nan 8.230 nan 0.000 0.493 86 M N 1.794 121.193 119.600 -0.334 0.000 2.464 86 M HA 0.430 4.924 4.480 0.025 0.000 0.308 86 M C -0.938 175.295 176.300 -0.112 0.000 1.127 86 M CA -0.123 55.083 55.300 -0.156 0.000 0.913 86 M CB 2.169 34.687 32.600 -0.137 0.000 1.689 86 M HN 0.655 nan 8.290 nan 0.000 0.445 87 E N 3.990 124.178 120.200 -0.020 0.000 2.255 87 E HA 0.559 4.924 4.350 0.025 0.000 0.256 87 E C -1.419 175.135 176.600 -0.077 0.000 0.887 87 E CA -0.462 55.916 56.400 -0.036 0.000 0.782 87 E CB 2.146 31.886 29.700 0.066 0.000 1.214 87 E HN 0.589 nan 8.360 nan 0.000 0.417 88 I N -1.007 119.474 120.570 -0.148 0.000 2.689 88 I HA 0.579 4.763 4.170 0.025 0.000 0.299 88 I C -0.697 175.327 176.117 -0.154 0.000 1.059 88 I CA -1.112 60.062 61.300 -0.210 0.000 1.055 88 I CB 2.091 39.838 38.000 -0.421 0.000 1.243 88 I HN 0.176 nan 8.210 nan 0.000 0.425 89 D N 6.374 126.704 120.400 -0.116 0.000 2.396 89 D HA 0.382 5.036 4.640 0.025 0.000 0.225 89 D C -1.551 174.737 176.300 -0.021 0.000 1.121 89 D CA -2.222 51.747 54.000 -0.052 0.000 0.853 89 D CB 1.438 42.231 40.800 -0.011 0.000 1.043 89 D HN 0.384 nan 8.370 nan 0.000 0.500 90 P HA -0.054 nan 4.420 nan 0.000 0.231 90 P C 1.267 178.593 177.300 0.042 0.000 1.168 90 P CA 0.270 63.391 63.100 0.034 0.000 0.779 90 P CB 0.458 32.180 31.700 0.037 0.000 0.844 91 S N -0.572 115.148 115.700 0.033 0.000 2.402 91 S HA 0.068 4.553 4.470 0.025 0.000 0.229 91 S C 1.247 175.868 174.600 0.035 0.000 1.021 91 S CA 0.529 58.748 58.200 0.033 0.000 0.974 91 S CB -0.792 62.426 63.200 0.029 0.000 0.800 91 S HN 0.232 nan 8.310 nan 0.000 0.484 118 G N 0.462 109.257 108.800 -0.008 0.000 2.598 118 G HA2 -0.100 3.875 3.960 0.025 0.000 0.215 118 G HA3 -0.100 3.875 3.960 0.025 0.000 0.215 118 G C 1.124 176.018 174.900 -0.010 0.000 1.131 118 G CA 0.900 45.995 45.100 -0.009 0.000 0.785 118 G HN 0.612 nan 8.290 nan 0.000 0.539 119 S N -0.076 115.618 115.700 -0.010 0.000 2.428 119 S HA -0.012 4.473 4.470 0.025 0.000 0.230 119 S C 2.280 176.874 174.600 -0.010 0.000 1.014 119 S CA 0.369 58.563 58.200 -0.011 0.000 0.957 119 S CB -0.104 63.090 63.200 -0.011 0.000 0.784 119 S HN 0.131 nan 8.310 nan 0.000 0.499 120 L N 0.973 122.191 121.223 -0.008 0.000 2.141 120 L HA 0.063 4.418 4.340 0.025 0.000 0.209 120 L C 2.098 178.963 176.870 -0.008 0.000 1.094 120 L CA 1.244 56.080 54.840 -0.007 0.000 0.763 120 L CB -1.607 40.449 42.059 -0.005 0.000 0.908 120 L HN 0.338 nan 8.230 nan 0.000 0.437 121 L N -1.043 120.174 121.223 -0.010 0.000 2.109 121 L HA -0.136 4.219 4.340 0.025 0.000 0.207 121 L C 2.630 179.492 176.870 -0.014 0.000 1.086 121 L CA 1.031 55.864 54.840 -0.011 0.000 0.760 121 L CB -0.637 41.415 42.059 -0.012 0.000 0.910 121 L HN 0.202 nan 8.230 nan 0.000 0.437 122 Q N -0.447 119.344 119.800 -0.014 0.000 2.119 122 Q HA -0.097 4.258 4.340 0.025 0.000 0.201 122 Q C 2.183 178.173 176.000 -0.016 0.000 0.972 122 Q CA 1.704 57.497 55.803 -0.017 0.000 0.847 122 Q CB -0.417 28.311 28.738 -0.017 0.000 0.903 122 Q HN 0.448 nan 8.270 nan 0.000 0.433 123 G N -1.096 107.696 108.800 -0.013 0.000 2.396 123 G HA2 -0.119 3.856 3.960 0.025 0.000 0.214 123 G HA3 -0.119 3.856 3.960 0.025 0.000 0.214 123 G C 1.337 176.232 174.900 -0.009 0.000 1.166 123 G CA 0.451 45.545 45.100 -0.010 0.000 0.793 123 G HN 0.508 nan 8.290 nan 0.000 0.533 124 G N 1.124 109.919 108.800 -0.008 0.000 2.422 124 G HA2 0.057 4.032 3.960 0.025 0.000 0.218 124 G HA3 0.057 4.032 3.960 0.025 0.000 0.218 124 G C 2.002 176.897 174.900 -0.010 0.000 1.146 124 G CA 1.500 46.596 45.100 -0.007 0.000 0.769 124 G HN 0.607 nan 8.290 nan 0.000 0.547 125 A N 0.121 122.933 122.820 -0.014 0.000 1.930 125 A HA 0.146 4.481 4.320 0.025 0.000 0.217 125 A C 2.302 179.875 177.584 -0.018 0.000 1.175 125 A CA 1.370 53.396 52.037 -0.018 0.000 0.627 125 A CB -0.334 18.652 19.000 -0.024 0.000 0.815 125 A HN 0.343 nan 8.150 nan 0.000 0.443 126 L N -0.648 120.565 121.223 -0.017 0.000 2.156 126 L HA 0.077 4.432 4.340 0.025 0.000 0.208 126 L C 2.707 179.572 176.870 -0.008 0.000 1.095 126 L CA 1.570 56.400 54.840 -0.016 0.000 0.770 126 L CB -0.597 41.453 42.059 -0.016 0.000 0.914 126 L HN 0.352 nan 8.230 nan 0.000 0.439 127 A N -1.022 121.795 122.820 -0.005 0.000 1.930 127 A HA -0.244 4.091 4.320 0.025 0.000 0.217 127 A C 2.086 179.671 177.584 0.001 0.000 1.175 127 A CA 1.725 53.762 52.037 0.000 0.000 0.627 127 A CB -0.740 18.261 19.000 0.001 0.000 0.815 127 A HN 0.454 nan 8.150 nan 0.000 0.443 128 D N -0.790 119.608 120.400 -0.002 0.000 2.218 128 D HA -0.104 4.551 4.640 0.025 0.000 0.204 128 D C 1.534 177.833 176.300 -0.001 0.000 0.976 128 D CA 0.761 54.760 54.000 -0.002 0.000 0.853 128 D CB -0.064 40.732 40.800 -0.006 0.000 0.939 128 D HN 0.220 nan 8.370 nan 0.000 0.481 129 L N 0.178 121.399 121.223 -0.005 0.000 2.270 129 L HA 0.018 4.373 4.340 0.025 0.000 0.210 129 L C 2.584 179.456 176.870 0.003 0.000 1.104 129 L CA 1.351 56.188 54.840 -0.005 0.000 0.804 129 L CB -1.255 40.795 42.059 -0.014 0.000 0.937 129 L HN 0.204 nan 8.230 nan 0.000 0.450 130 T N -4.098 110.460 114.554 0.007 0.000 2.788 130 T HA -0.101 4.264 4.350 0.025 0.000 0.268 130 T C 1.943 176.656 174.700 0.021 0.000 1.044 130 T CA 1.106 63.215 62.100 0.016 0.000 1.139 130 T CB -0.856 68.023 68.868 0.018 0.000 0.867 130 T HN 0.301 nan 8.240 nan 0.000 0.454 131 G N 1.128 109.938 108.800 0.017 0.000 2.421 131 G HA2 -0.033 3.942 3.960 0.025 0.000 0.217 131 G HA3 -0.033 3.942 3.960 0.025 0.000 0.217 131 G C 1.828 176.739 174.900 0.018 0.000 1.143 131 G CA 0.962 46.074 45.100 0.019 0.000 0.784 131 G HN 0.715 nan 8.290 nan 0.000 0.541 132 S N -0.824 114.885 115.700 0.014 0.000 2.514 132 S HA 0.367 4.852 4.470 0.025 0.000 0.223 132 S C 0.648 175.254 174.600 0.011 0.000 1.046 132 S CA -0.361 57.846 58.200 0.012 0.000 0.914 132 S CB 0.260 63.466 63.200 0.009 0.000 0.807 132 S HN 0.128 nan 8.310 nan 0.000 0.497 133 I N 4.147 124.723 120.570 0.009 0.000 2.355 133 I HA 0.394 4.579 4.170 0.025 0.000 0.288 133 I C -2.672 173.453 176.117 0.013 0.000 0.999 133 I CA -2.652 58.653 61.300 0.007 0.000 1.163 133 I CB 1.970 39.970 38.000 0.000 0.000 1.316 133 I HN 0.005 nan 8.210 nan 0.000 0.454 134 P HA 0.136 nan 4.420 nan 0.000 0.271 134 P C 0.748 178.060 177.300 0.020 0.000 1.220 134 P CA 0.545 63.656 63.100 0.018 0.000 0.768 134 P CB 1.217 32.921 31.700 0.007 0.000 0.848 135 G N 2.849 111.671 108.800 0.036 0.000 2.259 135 G HA2 -0.271 3.704 3.960 0.025 0.000 0.217 135 G HA3 -0.271 3.704 3.960 0.025 0.000 0.217 135 G C 0.958 175.899 174.900 0.069 0.000 1.001 135 G CA 0.159 45.288 45.100 0.048 0.000 0.627 135 G HN 0.461 nan 8.290 nan 0.000 0.501 136 I N 0.900 121.495 120.570 0.041 0.000 2.163 136 I HA -0.032 4.152 4.170 0.025 0.000 0.240 136 I C 2.384 178.520 176.117 0.032 0.000 1.081 136 I CA 1.987 63.303 61.300 0.028 0.000 1.353 136 I CB -0.274 37.732 38.000 0.011 0.000 1.054 136 I HN 0.253 nan 8.210 nan 0.000 0.407 137 D N 0.792 121.217 120.400 0.041 0.000 2.123 137 D HA -0.225 4.430 4.640 0.025 0.000 0.196 137 D C 1.998 178.335 176.300 0.062 0.000 0.992 137 D CA 1.485 55.513 54.000 0.046 0.000 0.833 137 D CB 0.132 40.963 40.800 0.052 0.000 0.954 137 D HN 0.213 nan 8.370 nan 0.000 0.455 138 E N -0.224 120.034 120.200 0.097 0.000 2.106 138 E HA -0.011 4.354 4.350 0.025 0.000 0.192 138 E C 1.958 178.608 176.600 0.083 0.000 0.984 138 E CA 1.069 57.561 56.400 0.154 0.000 0.806 138 E CB -0.314 29.525 29.700 0.232 0.000 0.750 138 E HN 0.354 nan 8.360 nan 0.000 0.458 139 A N 0.539 123.381 122.820 0.037 0.000 1.873 139 A HA -0.129 4.206 4.320 0.025 0.000 0.215 139 A C 2.171 179.671 177.584 -0.139 0.000 1.186 139 A CA 1.089 53.041 52.037 -0.141 0.000 0.616 139 A CB -0.689 18.295 19.000 -0.026 0.000 0.823 139 A HN 0.192 nan 8.150 nan 0.000 0.442 140 L N -0.634 120.558 121.223 -0.053 0.000 2.083 140 L HA -0.159 4.196 4.340 0.025 0.000 0.209 140 L C 2.920 179.772 176.870 -0.030 0.000 1.083 140 L CA 1.486 56.301 54.840 -0.041 0.000 0.752 140 L CB -0.398 41.652 42.059 -0.015 0.000 0.899 140 L HN 0.500 nan 8.230 nan 0.000 0.433 141 S N -0.357 115.343 115.700 0.000 0.000 2.355 141 S HA -0.206 4.279 4.470 0.025 0.000 0.222 141 S C 1.972 176.584 174.600 0.020 0.000 1.031 141 S CA 1.190 59.410 58.200 0.032 0.000 0.993 141 S CB -0.312 62.935 63.200 0.078 0.000 0.859 141 S HN 0.387 nan 8.310 nan 0.000 0.453 142 F N 1.256 121.090 119.950 -0.193 0.000 2.259 142 F HA 0.069 4.610 4.527 0.024 0.000 0.298 142 F C 2.179 177.831 175.800 -0.246 0.000 1.088 142 F CA 1.043 58.883 58.000 -0.267 0.000 1.358 142 F CB -0.128 38.504 39.000 -0.615 0.000 1.040 142 F HN 0.197 nan 8.300 nan 0.000 0.505 143 M N 0.034 119.530 119.600 -0.173 0.000 2.159 143 M HA -0.188 4.307 4.480 0.025 0.000 0.263 143 M C 2.084 178.295 176.300 -0.147 0.000 1.063 143 M CA 1.415 56.614 55.300 -0.168 0.000 1.110 143 M CB -1.107 31.417 32.600 -0.126 0.000 1.374 143 M HN 0.121 nan 8.290 nan 0.000 0.411 144 E N 0.049 120.189 120.200 -0.100 0.000 2.106 144 E HA -0.113 4.252 4.350 0.025 0.000 0.192 144 E C 2.166 178.784 176.600 0.030 0.000 0.984 144 E CA 1.508 57.888 56.400 -0.034 0.000 0.806 144 E CB -0.547 29.169 29.700 0.027 0.000 0.750 144 E HN 0.513 nan 8.360 nan 0.000 0.458 145 V N -0.911 118.955 119.914 -0.080 0.000 2.427 145 V HA -0.205 3.930 4.120 0.025 0.000 0.248 145 V C 2.160 178.192 176.094 -0.103 0.000 1.051 145 V CA 1.310 63.560 62.300 -0.083 0.000 1.048 145 V CB -0.485 31.216 31.823 -0.203 0.000 0.666 145 V HN 0.078 nan 8.190 nan 0.000 0.456 146 M N 0.269 119.714 119.600 -0.258 0.000 2.229 146 M HA -0.080 4.415 4.480 0.025 0.000 0.264 146 M C 2.231 178.504 176.300 -0.045 0.000 1.063 146 M CA 1.798 57.010 55.300 -0.147 0.000 1.114 146 M CB -1.089 31.389 32.600 -0.203 0.000 1.387 146 M HN 0.457 nan 8.290 nan 0.000 0.420 147 K N -0.909 119.446 120.400 -0.076 0.000 2.057 147 K HA -0.155 4.179 4.320 0.025 0.000 0.207 147 K C 1.947 178.492 176.600 -0.092 0.000 1.049 147 K CA 0.972 57.201 56.287 -0.097 0.000 0.931 147 K CB -0.257 32.145 32.500 -0.163 0.000 0.714 147 K HN 0.422 nan 8.250 nan 0.000 0.440 148 H N 0.733 119.790 119.070 -0.022 0.000 2.387 148 H HA -0.075 4.495 4.556 0.025 0.000 0.299 148 H C 2.188 177.537 175.328 0.035 0.000 1.090 148 H CA 1.109 57.159 56.048 0.002 0.000 1.332 148 H CB 0.067 29.825 29.762 -0.008 0.000 1.386 148 H HN 0.120 nan 8.280 nan 0.000 0.516 149 I N 1.398 122.064 120.570 0.160 0.000 2.113 149 I HA -0.286 3.899 4.170 0.025 0.000 0.238 149 I C 2.477 178.694 176.117 0.167 0.000 1.070 149 I CA 1.427 62.834 61.300 0.177 0.000 1.332 149 I CB -0.836 37.278 38.000 0.190 0.000 1.044 149 I HN 0.296 nan 8.210 nan 0.000 0.402 150 K N 0.967 121.433 120.400 0.110 0.000 2.209 150 K HA -0.174 4.161 4.320 0.025 0.000 0.204 150 K C 2.259 178.883 176.600 0.040 0.000 1.048 150 K CA 1.062 57.392 56.287 0.072 0.000 0.940 150 K CB -0.323 32.207 32.500 0.050 0.000 0.729 150 K HN 0.183 nan 8.250 nan 0.000 0.451 151 R N 0.803 121.324 120.500 0.034 0.000 2.075 151 R HA -0.074 4.281 4.340 0.025 0.000 0.232 151 R C 2.056 178.381 176.300 0.042 0.000 1.126 151 R CA 1.331 57.443 56.100 0.020 0.000 0.963 151 R CB 0.033 30.332 30.300 -0.003 0.000 0.858 151 R HN 0.313 nan 8.270 nan 0.000 0.435 152 Q N 0.299 120.151 119.800 0.086 0.000 2.230 152 Q HA -0.126 4.229 4.340 0.025 0.000 0.202 152 Q C 1.674 177.691 176.000 0.028 0.000 0.963 152 Q CA 1.278 57.141 55.803 0.100 0.000 0.866 152 Q CB 0.144 29.003 28.738 0.201 0.000 0.931 152 Q HN 0.530 nan 8.270 nan 0.000 0.452 153 E N 0.014 120.214 120.200 0.001 0.000 2.051 153 E HA -0.109 4.256 4.350 0.025 0.000 0.189 153 E C 2.056 178.603 176.600 -0.089 0.000 0.979 153 E CA 0.400 56.732 56.400 -0.113 0.000 0.803 153 E CB 0.161 29.808 29.700 -0.088 0.000 0.761 153 E HN 0.220 nan 8.360 nan 0.000 0.451 154 Q N -0.013 119.762 119.800 -0.042 0.000 2.119 154 Q HA -0.056 4.299 4.340 0.025 0.000 0.201 154 Q C 1.364 177.343 176.000 -0.035 0.000 0.972 154 Q CA 1.074 56.855 55.803 -0.037 0.000 0.847 154 Q CB -0.198 28.527 28.738 -0.021 0.000 0.903 154 Q HN 0.166 nan 8.270 nan 0.000 0.433 155 G N 1.367 110.152 108.800 -0.025 0.000 3.458 155 G HA2 0.207 4.182 3.960 0.025 0.000 0.256 155 G HA3 0.207 4.182 3.960 0.025 0.000 0.256 155 G C -0.764 174.118 174.900 -0.029 0.000 0.938 155 G CA -0.345 44.744 45.100 -0.019 0.000 1.890 155 G HN 0.163 nan 8.290 nan 0.000 0.639 156 E N -0.734 119.436 120.200 -0.050 0.000 2.560 156 E HA -0.153 4.212 4.350 0.025 0.000 0.158 156 E C 1.300 177.850 176.600 -0.084 0.000 1.709 156 E CA 0.923 57.285 56.400 -0.064 0.000 0.653 156 E CB -1.191 28.484 29.700 -0.041 0.000 1.090 156 E HN 0.526 nan 8.360 nan 0.000 0.355 157 G N 1.312 110.017 108.800 -0.158 0.000 2.768 157 G HA2 0.027 4.002 3.960 0.025 0.000 0.201 157 G HA3 0.027 4.002 3.960 0.025 0.000 0.201 157 G C 1.073 175.730 174.900 -0.405 0.000 1.089 157 G CA 0.413 45.353 45.100 -0.268 0.000 0.787 157 G HN 0.342 nan 8.290 nan 0.000 0.547 158 E N -0.662 119.313 120.200 -0.375 0.000 2.447 158 E HA 0.206 4.570 4.350 0.025 0.000 0.204 158 E C 0.026 176.422 176.600 -0.339 0.000 0.977 158 E CA 0.410 56.639 56.400 -0.284 0.000 0.950 158 E CB 0.786 30.383 29.700 -0.172 0.000 0.975 158 E HN 0.138 nan 8.360 nan 0.000 0.496 159 T N -0.344 113.923 114.554 -0.478 0.000 3.579 159 T HA 0.332 4.697 4.350 0.025 0.000 0.360 159 T C -1.795 172.614 174.700 -0.484 0.000 1.285 159 T CA -0.724 61.132 62.100 -0.407 0.000 1.127 159 T CB 0.021 68.767 68.868 -0.204 0.000 1.244 159 T HN -0.006 nan 8.240 nan 0.000 0.476 160 F N 3.463 123.337 119.950 -0.127 0.000 2.404 160 F HA 0.394 4.936 4.527 0.024 0.000 0.345 160 F C 1.635 177.267 175.800 -0.280 0.000 1.110 160 F CA -0.858 57.020 58.000 -0.203 0.000 1.130 160 F CB 1.029 39.922 39.000 -0.178 0.000 1.129 160 F HN 0.578 nan 8.300 nan 0.000 0.500 161 D N 0.326 120.600 120.400 -0.210 0.000 2.162 161 D HA -0.059 4.595 4.640 0.025 0.000 0.203 161 D C 0.937 176.999 176.300 -0.396 0.000 0.967 161 D CA 1.379 55.185 54.000 -0.323 0.000 0.840 161 D CB 0.278 40.839 40.800 -0.398 0.000 0.972 161 D HN 0.527 nan 8.370 nan 0.000 0.482 162 T N -1.248 113.041 114.554 -0.443 0.000 2.933 162 T HA 0.470 4.834 4.350 0.025 0.000 0.305 162 T C -0.978 173.566 174.700 -0.260 0.000 1.092 162 T CA -0.806 61.080 62.100 -0.357 0.000 1.008 162 T CB 2.202 70.965 68.868 -0.174 0.000 1.102 162 T HN -0.262 nan 8.240 nan 0.000 0.469 163 V N 4.989 124.721 119.914 -0.305 0.000 2.398 163 V HA 0.495 4.629 4.120 0.025 0.000 0.286 163 V C -0.080 175.736 176.094 -0.464 0.000 1.026 163 V CA -1.016 61.041 62.300 -0.404 0.000 0.868 163 V CB 1.418 32.989 31.823 -0.421 0.000 0.982 163 V HN 0.805 nan 8.190 nan 0.000 0.443 164 I N 4.950 125.256 120.570 -0.441 0.000 2.297 164 I HA 0.352 4.537 4.170 0.025 0.000 0.291 164 I C -0.528 175.318 176.117 -0.451 0.000 1.033 164 I CA -0.073 61.019 61.300 -0.346 0.000 1.253 164 I CB 0.582 38.468 38.000 -0.190 0.000 1.396 164 I HN 0.419 nan 8.210 nan 0.000 0.476 165 F N 3.910 123.708 119.950 -0.253 0.000 2.405 165 F HA 0.149 4.692 4.527 0.026 0.000 0.358 165 F C 0.900 176.640 175.800 -0.100 0.000 1.151 165 F CA -0.689 57.190 58.000 -0.201 0.000 1.161 165 F CB 0.196 38.956 39.000 -0.400 0.000 1.245 165 F HN 0.454 nan 8.300 nan 0.000 0.545 166 D N 3.299 123.747 120.400 0.080 0.000 2.383 166 D HA 0.059 4.714 4.640 0.025 0.000 0.245 166 D C 0.328 176.713 176.300 0.142 0.000 1.263 166 D CA -0.214 53.827 54.000 0.069 0.000 0.936 166 D CB 0.397 41.211 40.800 0.022 0.000 1.053 166 D HN 0.509 nan 8.370 nan 0.000 0.507 167 T N 1.116 115.777 114.554 0.178 0.000 2.926 167 T HA 0.444 4.809 4.350 0.025 0.000 0.307 167 T C 0.660 175.454 174.700 0.156 0.000 1.059 167 T CA -0.835 61.403 62.100 0.230 0.000 1.122 167 T CB 1.304 70.348 68.868 0.293 0.000 0.972 167 T HN 0.423 nan 8.240 nan 0.000 0.545 168 A N 4.341 127.251 122.820 0.150 0.000 2.498 168 A HA 0.398 4.733 4.320 0.025 0.000 0.239 168 A C -0.315 177.317 177.584 0.080 0.000 1.068 168 A CA -1.266 50.829 52.037 0.097 0.000 0.766 168 A CB -0.317 18.737 19.000 0.090 0.000 1.003 168 A HN 0.821 nan 8.150 nan 0.000 0.497 169 P HA -0.044 nan 4.420 nan 0.000 0.218 169 P C 0.629 177.940 177.300 0.017 0.000 1.149 169 P CA 1.587 64.711 63.100 0.040 0.000 0.817 169 P CB -0.333 31.385 31.700 0.031 0.000 0.785 170 T N -3.209 111.353 114.554 0.014 0.000 2.895 170 T HA 0.628 4.992 4.350 0.025 0.000 0.283 170 T C 0.367 175.053 174.700 -0.024 0.000 1.014 170 T CA -0.078 62.015 62.100 -0.012 0.000 1.037 170 T CB 1.614 70.485 68.868 0.005 0.000 1.006 170 T HN 0.363 nan 8.240 nan 0.000 0.468 171 G N 1.257 110.002 108.800 -0.092 0.000 2.730 171 G HA2 -0.088 3.887 3.960 0.025 0.000 0.686 171 G HA3 -0.088 3.887 3.960 0.025 0.000 0.686 171 G C -0.748 174.043 174.900 -0.183 0.000 1.343 171 G CA -0.968 44.079 45.100 -0.089 0.000 0.826 171 G HN 1.091 nan 8.290 nan 0.000 0.582 172 H N 1.778 120.891 119.070 0.071 0.000 2.788 172 H HA 0.281 4.851 4.556 0.025 0.000 0.254 172 H C 1.899 177.266 175.328 0.066 0.000 1.541 172 H CA 0.474 56.565 56.048 0.071 0.000 1.295 172 H CB 0.147 29.952 29.762 0.073 0.000 1.592 172 H HN 0.748 nan 8.280 nan 0.000 0.545 173 T N -0.819 113.821 114.554 0.143 0.000 3.007 173 T HA -0.047 4.318 4.350 0.025 0.000 0.270 173 T C 1.592 176.359 174.700 0.111 0.000 1.107 173 T CA 0.455 62.653 62.100 0.162 0.000 1.118 173 T CB 0.115 69.106 68.868 0.205 0.000 0.889 173 T HN 0.334 nan 8.240 nan 0.000 0.506 174 L N -0.011 121.139 121.223 -0.123 0.000 2.653 174 L HA 0.406 4.761 4.340 0.025 0.000 0.231 174 L C 2.564 178.761 176.870 -1.122 0.000 1.153 174 L CA -0.275 54.157 54.840 -0.679 0.000 0.933 174 L CB -0.179 41.462 42.059 -0.697 0.000 1.175 174 L HN 0.124 nan 8.230 nan 0.000 0.473 175 R N 0.968 121.170 120.500 -0.497 0.000 2.193 175 R HA -0.202 4.153 4.340 0.025 0.000 0.229 175 R C 2.136 178.182 176.300 -0.423 0.000 1.110 175 R CA 1.566 57.424 56.100 -0.404 0.000 0.988 175 R CB -0.257 30.033 30.300 -0.017 0.000 0.871 175 R HN 0.471 nan 8.270 nan 0.000 0.458 176 F N -1.047 118.720 119.950 -0.305 0.000 2.373 176 F HA -0.080 4.461 4.527 0.023 0.000 0.300 176 F C 1.203 176.839 175.800 -0.273 0.000 1.080 176 F CA 0.693 58.554 58.000 -0.232 0.000 1.417 176 F CB -0.499 38.394 39.000 -0.180 0.000 1.070 176 F HN -0.061 nan 8.300 nan 0.000 0.546 177 L N 0.031 120.680 121.223 -0.957 0.000 2.362 177 L HA -0.105 4.250 4.340 0.025 0.000 0.219 177 L C 2.208 178.890 176.870 -0.314 0.000 1.134 177 L CA 1.044 55.479 54.840 -0.675 0.000 0.807 177 L CB -0.649 40.871 42.059 -0.898 0.000 0.927 177 L HN 0.312 nan 8.230 nan 0.000 0.447 178 Q N -0.840 118.808 119.800 -0.254 0.000 2.319 178 Q HA -0.022 4.333 4.340 0.025 0.000 0.202 178 Q C 1.925 177.898 176.000 -0.044 0.000 0.896 178 Q CA -0.036 55.727 55.803 -0.067 0.000 0.942 178 Q CB 0.401 29.155 28.738 0.027 0.000 1.083 178 Q HN 0.337 nan 8.270 nan 0.000 0.510 179 L N 2.157 123.350 121.223 -0.051 0.000 2.017 179 L HA -0.093 4.262 4.340 0.025 0.000 0.208 179 L C -0.976 175.888 176.870 -0.010 0.000 1.073 179 L CA 1.941 56.774 54.840 -0.013 0.000 0.745 179 L CB -0.918 41.151 42.059 0.018 0.000 0.894 179 L HN 0.068 nan 8.230 nan 0.000 0.432 180 P HA -0.230 nan 4.420 nan 0.000 0.216 180 P C 1.220 178.514 177.300 -0.009 0.000 1.150 180 P CA 1.916 65.010 63.100 -0.011 0.000 0.843 180 P CB -0.442 31.250 31.700 -0.014 0.000 0.787 181 N N -0.792 117.902 118.700 -0.010 0.000 2.207 181 N HA -0.087 4.668 4.740 0.025 0.000 0.182 181 N C 1.507 177.016 175.510 -0.002 0.000 1.020 181 N CA 1.535 54.582 53.050 -0.004 0.000 0.858 181 N CB -0.180 38.305 38.487 -0.004 0.000 0.991 181 N HN -0.005 nan 8.380 nan 0.000 0.427 182 T N 2.723 117.274 114.554 -0.004 0.000 2.652 182 T HA -0.142 4.223 4.350 0.025 0.000 0.267 182 T C 1.868 176.568 174.700 -0.001 0.000 1.039 182 T CA 1.492 63.591 62.100 -0.002 0.000 1.153 182 T CB -0.330 68.537 68.868 -0.003 0.000 0.863 182 T HN 0.441 nan 8.240 nan 0.000 0.428 183 L N 0.951 122.171 121.223 -0.006 0.000 2.492 183 L HA 0.222 4.576 4.340 0.025 0.000 0.223 183 L C 2.327 179.191 176.870 -0.009 0.000 1.132 183 L CA 1.129 55.962 54.840 -0.012 0.000 0.850 183 L CB -0.615 41.431 42.059 -0.021 0.000 0.966 183 L HN 0.290 nan 8.230 nan 0.000 0.454 184 S N -0.381 115.318 115.700 -0.001 0.000 2.425 184 S HA -0.015 4.470 4.470 0.025 0.000 0.225 184 S C 1.864 176.474 174.600 0.017 0.000 1.024 184 S CA 0.125 58.329 58.200 0.006 0.000 0.951 184 S CB -0.206 62.997 63.200 0.005 0.000 0.796 184 S HN 0.448 nan 8.310 nan 0.000 0.498 185 K N 0.345 120.754 120.400 0.015 0.000 2.148 185 K HA 0.112 4.447 4.320 0.025 0.000 0.204 185 K C 1.706 178.326 176.600 0.033 0.000 1.050 185 K CA 0.745 57.045 56.287 0.021 0.000 0.942 185 K CB -0.333 32.175 32.500 0.014 0.000 0.724 185 K HN 0.285 nan 8.250 nan 0.000 0.446 186 L N 0.790 122.030 121.223 0.029 0.000 2.156 186 L HA -0.076 4.278 4.340 0.025 0.000 0.208 186 L C 2.053 178.969 176.870 0.078 0.000 1.095 186 L CA 1.253 56.118 54.840 0.043 0.000 0.770 186 L CB -0.371 41.697 42.059 0.015 0.000 0.914 186 L HN 0.093 nan 8.230 nan 0.000 0.439 187 L N -1.177 120.081 121.223 0.058 0.000 2.156 187 L HA -0.165 4.190 4.340 0.025 0.000 0.208 187 L C 2.364 179.329 176.870 0.158 0.000 1.095 187 L CA 0.934 55.833 54.840 0.099 0.000 0.770 187 L CB -0.289 41.795 42.059 0.041 0.000 0.914 187 L HN 0.331 nan 8.230 nan 0.000 0.439 188 E N -0.049 120.209 120.200 0.098 0.000 2.107 188 E HA -0.188 4.176 4.350 0.025 0.000 0.191 188 E C 2.093 178.740 176.600 0.078 0.000 0.982 188 E CA 0.822 57.269 56.400 0.077 0.000 0.809 188 E CB 0.097 29.824 29.700 0.046 0.000 0.756 188 E HN 0.417 nan 8.360 nan 0.000 0.459 189 K N 0.268 120.720 120.400 0.087 0.000 2.097 189 K HA -0.124 4.211 4.320 0.025 0.000 0.205 189 K C 1.931 178.593 176.600 0.103 0.000 1.050 189 K CA 0.915 57.248 56.287 0.077 0.000 0.938 189 K CB -0.171 32.372 32.500 0.072 0.000 0.718 189 K HN 0.074 nan 8.250 nan 0.000 0.442 190 F N 1.131 121.083 119.950 0.005 0.000 2.134 190 F HA -0.113 4.395 4.527 -0.032 0.000 0.299 190 F C 2.059 177.863 175.800 0.006 0.000 1.097 190 F CA 1.643 59.646 58.000 0.006 0.000 1.264 190 F CB -0.327 38.676 39.000 0.005 0.000 1.001 190 F HN -0.004 nan 8.300 nan 0.000 0.479 191 G N -0.602 108.238 108.800 0.066 0.000 2.421 191 G HA2 -0.178 3.797 3.960 0.025 0.000 0.217 191 G HA3 -0.178 3.797 3.960 0.025 0.000 0.217 191 G C 1.456 176.313 174.900 -0.073 0.000 1.143 191 G CA 0.720 45.807 45.100 -0.022 0.000 0.784 191 G HN 0.427 nan 8.290 nan 0.000 0.541 192 E N -0.160 120.013 120.200 -0.045 0.000 2.046 192 E HA 0.005 4.370 4.350 0.025 0.000 0.190 192 E C 2.432 178.986 176.600 -0.076 0.000 0.982 192 E CA 0.510 56.884 56.400 -0.044 0.000 0.800 192 E CB -0.046 29.644 29.700 -0.016 0.000 0.756 192 E HN 0.459 nan 8.360 nan 0.000 0.449 193 I N 1.024 121.532 120.570 -0.104 0.000 2.233 193 I HA -0.223 3.962 4.170 0.025 0.000 0.243 193 I C 2.698 178.716 176.117 -0.165 0.000 1.093 193 I CA 1.445 62.678 61.300 -0.112 0.000 1.380 193 I CB -0.469 37.480 38.000 -0.086 0.000 1.067 193 I HN 0.193 nan 8.210 nan 0.000 0.413 194 T N -1.563 112.809 114.554 -0.303 0.000 2.803 194 T HA -0.191 4.174 4.350 0.025 0.000 0.269 194 T C 1.426 176.019 174.700 -0.177 0.000 1.052 194 T CA 1.337 63.246 62.100 -0.319 0.000 1.136 194 T CB -0.650 67.871 68.868 -0.579 0.000 0.864 194 T HN 0.325 nan 8.240 nan 0.000 0.467 195 N N 1.762 120.376 118.700 -0.143 0.000 2.485 195 N HA 0.029 4.784 4.740 0.025 0.000 0.199 195 N C 1.733 177.207 175.510 -0.060 0.000 1.236 195 N CA 0.249 53.248 53.050 -0.084 0.000 0.852 195 N CB 0.082 38.531 38.487 -0.065 0.000 1.018 195 N HN 0.738 nan 8.380 nan 0.000 0.457 196 K N 0.455 120.816 120.400 -0.064 0.000 1.975 196 K HA -0.012 4.323 4.320 0.025 0.000 0.210 196 K C 0.475 177.054 176.600 -0.035 0.000 1.041 196 K CA 0.768 57.028 56.287 -0.045 0.000 0.942 196 K CB 0.200 32.673 32.500 -0.044 0.000 0.729 196 K HN -0.015 nan 8.250 nan 0.000 0.439 197 L N -0.240 120.962 121.223 -0.035 0.000 2.472 197 L HA 0.552 4.907 4.340 0.025 0.000 0.260 197 L C -0.405 176.451 176.870 -0.024 0.000 0.963 197 L CA -0.627 54.197 54.840 -0.027 0.000 0.829 197 L CB 2.574 44.618 42.059 -0.025 0.000 1.348 197 L HN 0.683 nan 8.230 nan 0.000 0.408 198 G N 1.286 110.075 108.800 -0.018 0.000 2.341 198 G HA2 0.417 4.392 3.960 0.025 0.000 0.299 198 G HA3 0.417 4.392 3.960 0.025 0.000 0.299 198 G C -2.668 172.229 174.900 -0.005 0.000 1.274 198 G CA -0.324 44.771 45.100 -0.009 0.000 0.853 198 G HN 0.405 nan 8.290 nan 0.000 0.493 199 P HA 0.235 nan 4.420 nan 0.000 0.256 199 P C 1.366 178.681 177.300 0.026 0.000 1.384 199 P CA -0.153 62.954 63.100 0.012 0.000 0.879 199 P CB 0.398 32.106 31.700 0.015 0.000 1.403 200 M N 0.428 120.038 119.600 0.017 0.000 2.065 200 M HA -0.144 4.351 4.480 0.025 0.000 0.259 200 M C 1.709 178.038 176.300 0.049 0.000 1.071 200 M CA 1.706 57.019 55.300 0.022 0.000 1.109 200 M CB -0.973 31.621 32.600 -0.010 0.000 1.313 200 M HN -0.012 nan 8.290 nan 0.000 0.408 201 L N 0.271 121.512 121.223 0.030 0.000 2.156 201 L HA -0.071 4.284 4.340 0.025 0.000 0.208 201 L C 1.906 178.844 176.870 0.114 0.000 1.095 201 L CA 1.703 56.581 54.840 0.062 0.000 0.770 201 L CB -0.994 41.074 42.059 0.015 0.000 0.914 201 L HN 0.432 nan 8.230 nan 0.000 0.439 202 N N -1.052 117.686 118.700 0.063 0.000 2.120 202 N HA -0.151 4.604 4.740 0.025 0.000 0.188 202 N C 1.647 177.205 175.510 0.080 0.000 1.024 202 N CA 1.658 54.738 53.050 0.051 0.000 0.852 202 N CB -0.043 38.453 38.487 0.014 0.000 1.003 202 N HN 0.339 nan 8.380 nan 0.000 0.424 203 S N 0.640 116.395 115.700 0.092 0.000 2.414 203 S HA -0.028 4.457 4.470 0.025 0.000 0.227 203 S C 1.569 176.236 174.600 0.111 0.000 1.022 203 S CA 0.239 58.491 58.200 0.087 0.000 0.958 203 S CB -0.245 63.001 63.200 0.076 0.000 0.797 203 S HN 0.310 nan 8.310 nan 0.000 0.493 204 F N 3.569 123.525 119.950 0.010 0.000 2.084 204 F HA -0.116 4.446 4.527 0.058 0.000 0.296 204 F C 2.188 177.998 175.800 0.016 0.000 1.111 204 F CA 1.707 59.713 58.000 0.011 0.000 1.224 204 F CB -0.449 38.555 39.000 0.006 0.000 0.991 204 F HN 0.171 nan 8.300 nan 0.000 0.471 205 M N -0.949 118.693 119.600 0.070 0.000 2.319 205 M HA 0.216 4.711 4.480 0.025 0.000 0.265 205 M C 1.825 178.105 176.300 -0.034 0.000 1.068 205 M CA 1.683 56.968 55.300 -0.026 0.000 1.118 205 M CB -1.169 31.492 32.600 0.102 0.000 1.395 205 M HN 0.118 nan 8.290 nan 0.000 0.435 206 G N 1.079 109.887 108.800 0.013 0.000 3.383 206 G HA2 0.543 4.518 3.960 0.025 0.000 0.251 206 G HA3 0.543 4.518 3.960 0.025 0.000 0.251 206 G C 0.132 175.026 174.900 -0.010 0.000 1.203 206 G CA -0.042 45.073 45.100 0.026 0.000 0.852 206 G HN 0.596 nan 8.290 nan 0.000 0.531 207 A N -0.127 122.654 122.820 -0.066 0.000 2.362 207 A HA 0.574 4.909 4.320 0.025 0.000 0.276 207 A C 1.495 179.039 177.584 -0.067 0.000 1.153 207 A CA 0.439 52.432 52.037 -0.073 0.000 0.813 207 A CB 0.031 18.952 19.000 -0.131 0.000 1.081 207 A HN 1.547 nan 8.150 nan 0.000 0.507 208 G N 2.187 110.963 108.800 -0.040 0.000 2.176 208 G HA2 -0.258 3.717 3.960 0.025 0.000 0.252 208 G HA3 -0.258 3.717 3.960 0.025 0.000 0.252 208 G C 0.175 175.060 174.900 -0.027 0.000 1.024 208 G CA 0.292 45.372 45.100 -0.033 0.000 0.755 208 G HN 1.004 nan 8.290 nan 0.000 0.507 209 N N 0.338 119.027 118.700 -0.017 0.000 2.405 209 N HA 0.278 5.033 4.740 0.025 0.000 0.260 209 N C 0.593 176.096 175.510 -0.012 0.000 1.152 209 N CA -0.258 52.786 53.050 -0.011 0.000 0.948 209 N CB 0.691 39.183 38.487 0.008 0.000 1.111 209 N HN 0.046 nan 8.380 nan 0.000 0.485 210 V N 4.240 124.143 119.914 -0.018 0.000 2.479 210 V HA -0.050 4.085 4.120 0.025 0.000 0.281 210 V C 1.614 177.692 176.094 -0.026 0.000 1.031 210 V CA -0.139 62.149 62.300 -0.020 0.000 1.038 210 V CB 1.104 32.914 31.823 -0.021 0.000 0.981 210 V HN 0.712 nan 8.190 nan 0.000 0.478 211 D N 4.628 125.014 120.400 -0.023 0.000 2.084 211 D HA -0.176 4.479 4.640 0.025 0.000 0.194 211 D C 1.728 178.001 176.300 -0.046 0.000 0.990 211 D CA 1.948 55.930 54.000 -0.030 0.000 0.826 211 D CB -0.065 40.723 40.800 -0.019 0.000 0.971 211 D HN 0.831 nan 8.370 nan 0.000 0.453 212 I N -1.596 118.952 120.570 -0.038 0.000 4.465 212 I HA -0.350 3.834 4.170 0.025 0.000 0.286 212 I C 1.102 177.189 176.117 -0.050 0.000 1.298 212 I CA 1.090 62.365 61.300 -0.042 0.000 1.794 212 I CB -2.275 35.700 38.000 -0.043 0.000 2.159 212 I HN -0.183 nan 8.210 nan 0.000 0.440 213 S N 0.946 116.615 115.700 -0.051 0.000 2.387 213 S HA 0.063 4.548 4.470 0.025 0.000 0.226 213 S C 2.043 176.619 174.600 -0.039 0.000 1.026 213 S CA 1.239 59.406 58.200 -0.055 0.000 0.972 213 S CB -0.479 62.691 63.200 -0.050 0.000 0.814 213 S HN 0.878 nan 8.310 nan 0.000 0.477 214 G N 1.012 109.794 108.800 -0.030 0.000 2.422 214 G HA2 -0.166 3.809 3.960 0.025 0.000 0.218 214 G HA3 -0.166 3.809 3.960 0.025 0.000 0.218 214 G C 1.478 176.362 174.900 -0.027 0.000 1.140 214 G CA 0.782 45.867 45.100 -0.024 0.000 0.775 214 G HN 0.352 nan 8.290 nan 0.000 0.545 215 K N -0.394 119.988 120.400 -0.029 0.000 2.243 215 K HA 0.284 4.619 4.320 0.025 0.000 0.201 215 K C 2.221 178.801 176.600 -0.033 0.000 1.051 215 K CA 0.229 56.498 56.287 -0.030 0.000 0.970 215 K CB -0.183 32.300 32.500 -0.029 0.000 0.755 215 K HN 0.332 nan 8.250 nan 0.000 0.465 216 L N -0.023 121.177 121.223 -0.037 0.000 2.127 216 L HA -0.025 4.330 4.340 0.025 0.000 0.203 216 L C 1.229 178.077 176.870 -0.035 0.000 1.080 216 L CA 1.382 56.198 54.840 -0.040 0.000 0.768 216 L CB -0.115 41.913 42.059 -0.052 0.000 0.924 216 L HN 0.185 nan 8.230 nan 0.000 0.444 217 N N -0.399 118.281 118.700 -0.034 0.000 2.331 217 N HA -0.212 4.543 4.740 0.025 0.000 0.180 217 N C 1.545 177.040 175.510 -0.025 0.000 1.019 217 N CA 1.143 54.177 53.050 -0.027 0.000 0.881 217 N CB 0.104 38.576 38.487 -0.024 0.000 0.972 217 N HN 0.559 nan 8.380 nan 0.000 0.435 218 E N 0.611 120.795 120.200 -0.026 0.000 2.158 218 E HA -0.125 4.240 4.350 0.025 0.000 0.191 218 E C 1.840 178.421 176.600 -0.032 0.000 0.982 218 E CA 0.559 56.942 56.400 -0.027 0.000 0.823 218 E CB -0.212 29.471 29.700 -0.027 0.000 0.766 218 E HN 0.179 nan 8.360 nan 0.000 0.468 219 L N 1.381 122.585 121.223 -0.033 0.000 2.056 219 L HA -0.075 4.280 4.340 0.025 0.000 0.207 219 L C 2.421 179.274 176.870 -0.029 0.000 1.078 219 L CA 1.902 56.720 54.840 -0.036 0.000 0.749 219 L CB -0.399 41.640 42.059 -0.033 0.000 0.901 219 L HN 0.105 nan 8.230 nan 0.000 0.433 220 K N -0.765 119.620 120.400 -0.023 0.000 2.057 220 K HA -0.166 4.169 4.320 0.025 0.000 0.207 220 K C 1.945 178.533 176.600 -0.020 0.000 1.049 220 K CA 1.297 57.573 56.287 -0.018 0.000 0.931 220 K CB -0.171 32.319 32.500 -0.018 0.000 0.714 220 K HN 0.437 nan 8.250 nan 0.000 0.440 221 A N 1.543 124.349 122.820 -0.023 0.000 1.898 221 A HA -0.147 4.188 4.320 0.025 0.000 0.216 221 A C 1.792 179.357 177.584 -0.032 0.000 1.181 221 A CA 1.463 53.486 52.037 -0.024 0.000 0.620 221 A CB -0.515 18.472 19.000 -0.021 0.000 0.819 221 A HN 0.363 nan 8.150 nan 0.000 0.442 222 N N 0.220 118.896 118.700 -0.040 0.000 2.166 222 N HA -0.116 4.638 4.740 0.025 0.000 0.186 222 N C 1.757 177.226 175.510 -0.068 0.000 1.019 222 N CA 1.615 54.630 53.050 -0.057 0.000 0.856 222 N CB -0.405 38.042 38.487 -0.066 0.000 0.993 222 N HN 0.282 nan 8.380 nan 0.000 0.426 223 V N 1.746 121.634 119.914 -0.043 0.000 2.307 223 V HA -0.172 3.963 4.120 0.025 0.000 0.245 223 V C 2.089 178.161 176.094 -0.037 0.000 1.045 223 V CA 1.479 63.774 62.300 -0.009 0.000 1.024 223 V CB -0.502 31.355 31.823 0.057 0.000 0.651 223 V HN 0.277 nan 8.190 nan 0.000 0.449 224 E N -0.034 120.147 120.200 -0.032 0.000 2.130 224 E HA -0.217 4.148 4.350 0.025 0.000 0.196 224 E C 2.261 178.836 176.600 -0.042 0.000 0.998 224 E CA 1.903 58.284 56.400 -0.032 0.000 0.806 224 E CB -0.269 29.419 29.700 -0.020 0.000 0.738 224 E HN 0.610 nan 8.360 nan 0.000 0.459 225 T N 1.055 115.578 114.554 -0.051 0.000 2.708 225 T HA -0.123 4.242 4.350 0.025 0.000 0.266 225 T C 1.967 176.604 174.700 -0.105 0.000 1.037 225 T CA 0.942 63.009 62.100 -0.055 0.000 1.146 225 T CB -0.190 68.650 68.868 -0.047 0.000 0.865 225 T HN 0.107 nan 8.240 nan 0.000 0.435 226 I N 0.716 121.173 120.570 -0.189 0.000 2.226 226 I HA -0.182 4.003 4.170 0.025 0.000 0.245 226 I C 2.791 178.669 176.117 -0.398 0.000 1.100 226 I CA 1.270 62.316 61.300 -0.423 0.000 1.374 226 I CB -0.327 37.367 38.000 -0.510 0.000 1.057 226 I HN 0.125 nan 8.210 nan 0.000 0.413 227 R N 0.392 120.779 120.500 -0.189 0.000 2.127 227 R HA -0.226 4.128 4.340 0.025 0.000 0.238 227 R C 2.246 178.551 176.300 0.008 0.000 1.134 227 R CA 1.390 57.447 56.100 -0.072 0.000 0.975 227 R CB -0.386 29.886 30.300 -0.048 0.000 0.865 227 R HN 0.539 nan 8.270 nan 0.000 0.447 228 Q N 0.083 119.884 119.800 0.000 0.000 2.170 228 Q HA -0.188 4.167 4.340 0.025 0.000 0.203 228 Q C 2.018 178.087 176.000 0.115 0.000 0.976 228 Q CA 1.356 57.189 55.803 0.049 0.000 0.858 228 Q CB 0.099 28.860 28.738 0.038 0.000 0.907 228 Q HN 0.487 nan 8.270 nan 0.000 0.433 229 Q N -1.152 118.738 119.800 0.149 0.000 2.259 229 Q HA -0.000 4.355 4.340 0.025 0.000 0.201 229 Q C 1.569 177.873 176.000 0.506 0.000 0.938 229 Q CA 0.431 56.433 55.803 0.332 0.000 0.872 229 Q CB 0.274 29.272 28.738 0.434 0.000 0.971 229 Q HN 0.313 nan 8.270 nan 0.000 0.494 230 F N 1.129 121.142 119.950 0.105 0.000 2.456 230 F HA -0.045 4.498 4.527 0.025 0.000 0.298 230 F C 2.363 178.214 175.800 0.085 0.000 1.104 230 F CA 1.227 59.289 58.000 0.104 0.000 1.435 230 F CB -0.540 38.448 39.000 -0.021 0.000 1.078 230 F HN 0.077 nan 8.300 nan 0.000 0.546 231 T N -3.693 111.005 114.554 0.241 0.000 3.122 231 T HA 0.039 4.404 4.350 0.025 0.000 0.250 231 T C 0.335 175.112 174.700 0.129 0.000 1.067 231 T CA -0.175 62.010 62.100 0.142 0.000 0.966 231 T CB -0.209 68.712 68.868 0.088 0.000 1.002 231 T HN -0.080 nan 8.240 nan 0.000 0.542 232 D N 2.892 123.392 120.400 0.166 0.000 2.396 232 D HA 0.242 4.897 4.640 0.025 0.000 0.225 232 D C -1.481 174.890 176.300 0.119 0.000 1.121 232 D CA -2.573 51.504 54.000 0.128 0.000 0.853 232 D CB 2.081 42.962 40.800 0.136 0.000 1.043 232 D HN 0.024 nan 8.370 nan 0.000 0.500 233 P HA -0.070 nan 4.420 nan 0.000 0.225 233 P C 0.427 177.743 177.300 0.027 0.000 1.148 233 P CA 0.603 63.763 63.100 0.100 0.000 0.779 233 P CB 0.654 32.403 31.700 0.081 0.000 0.780 234 D N -0.754 119.601 120.400 -0.076 0.000 2.289 234 D HA 0.067 4.722 4.640 0.025 0.000 0.207 234 D C 1.960 177.946 176.300 -0.523 0.000 0.966 234 D CA 0.654 54.482 54.000 -0.286 0.000 0.868 234 D CB 0.112 40.837 40.800 -0.124 0.000 0.943 234 D HN 0.267 nan 8.370 nan 0.000 0.514 235 L N -0.502 120.610 121.223 -0.185 0.000 2.425 235 L HA 0.129 4.484 4.340 0.025 0.000 0.215 235 L C 0.274 177.272 176.870 0.213 0.000 1.065 235 L CA 0.707 55.541 54.840 -0.010 0.000 0.842 235 L CB 0.493 42.679 42.059 0.213 0.000 1.033 235 L HN -0.189 nan 8.230 nan 0.000 0.474 236 T N -1.082 113.654 114.554 0.303 0.000 2.952 236 T HA 0.478 4.843 4.350 0.025 0.000 0.305 236 T C -0.635 174.302 174.700 0.395 0.000 1.064 236 T CA -0.340 62.019 62.100 0.432 0.000 1.008 236 T CB 2.915 72.017 68.868 0.390 0.000 1.078 236 T HN -0.137 nan 8.240 nan 0.000 0.459 237 T N 1.524 116.308 114.554 0.383 0.000 2.868 237 T HA 0.687 5.052 4.350 0.025 0.000 0.306 237 T C -2.056 172.831 174.700 0.312 0.000 1.224 237 T CA -0.590 61.681 62.100 0.287 0.000 1.012 237 T CB 1.159 70.134 68.868 0.178 0.000 1.221 237 T HN 0.491 nan 8.240 nan 0.000 0.499 238 F N 3.581 123.611 119.950 0.133 0.000 2.449 238 F HA 0.678 5.219 4.527 0.025 0.000 0.342 238 F C -0.662 175.196 175.800 0.096 0.000 1.127 238 F CA -0.623 57.462 58.000 0.143 0.000 0.975 238 F CB 1.226 40.266 39.000 0.067 0.000 1.146 238 F HN 0.298 nan 8.300 nan 0.000 0.444 239 V N 5.848 125.792 119.914 0.050 0.000 2.364 239 V HA 0.166 4.301 4.120 0.025 0.000 0.272 239 V C -0.093 176.112 176.094 0.185 0.000 1.036 239 V CA -0.738 61.625 62.300 0.106 0.000 0.880 239 V CB 0.565 32.386 31.823 -0.002 0.000 0.991 239 V HN 0.844 nan 8.190 nan 0.000 0.460 240 C N 5.319 124.807 119.300 0.314 0.000 2.539 240 C HA 0.621 5.096 4.460 0.025 0.000 0.392 240 C C 0.431 175.508 174.990 0.144 0.000 1.269 240 C CA -0.608 58.586 59.018 0.293 0.000 2.250 240 C CB 0.646 28.498 27.740 0.187 0.000 2.584 240 C HN 0.654 nan 8.230 nan 0.000 0.589 241 V N 2.589 122.579 119.914 0.127 0.000 2.540 241 V HA 0.707 4.841 4.120 0.025 0.000 0.302 241 V C 0.160 176.289 176.094 0.059 0.000 1.035 241 V CA -0.304 62.044 62.300 0.080 0.000 0.873 241 V CB 1.117 32.985 31.823 0.074 0.000 0.992 241 V HN 1.216 nan 8.190 nan 0.000 0.428 242 C N 4.599 123.924 119.300 0.042 0.000 3.340 242 C HA 0.907 5.382 4.460 0.025 0.000 0.333 242 C C -0.688 174.319 174.990 0.030 0.000 1.464 242 C CA -0.909 58.124 59.018 0.026 0.000 1.337 242 C CB 1.316 29.057 27.740 0.001 0.000 1.740 242 C HN 1.023 nan 8.230 nan 0.000 0.450 243 I N -1.077 119.504 120.570 0.018 0.000 2.892 243 I HA 0.635 4.819 4.170 0.025 0.000 0.306 243 I C -0.041 176.083 176.117 0.011 0.000 1.078 243 I CA -0.278 61.035 61.300 0.022 0.000 1.032 243 I CB 2.105 40.117 38.000 0.020 0.000 1.229 243 I HN 0.648 nan 8.210 nan 0.000 0.435 244 S N 2.555 118.275 115.700 0.034 0.000 4.139 244 S HA 0.269 4.754 4.470 0.025 0.000 0.215 244 S C -0.435 174.189 174.600 0.040 0.000 1.390 244 S CA -0.235 58.001 58.200 0.060 0.000 0.885 244 S CB -1.052 62.200 63.200 0.088 0.000 1.560 244 S HN 0.642 nan 8.310 nan 0.000 0.449 245 E N 0.874 120.996 120.200 -0.130 0.000 2.356 245 E HA 0.179 4.543 4.350 0.025 0.000 0.275 245 E C -0.076 176.199 176.600 -0.543 0.000 0.904 245 E CA -0.724 55.506 56.400 -0.284 0.000 0.757 245 E CB 1.014 30.663 29.700 -0.086 0.000 1.232 245 E HN 0.383 nan 8.360 nan 0.000 0.442 246 F N 2.058 121.423 119.950 -0.974 0.000 2.063 246 F HA -0.279 4.263 4.527 0.025 0.000 0.298 246 F C 1.610 177.252 175.800 -0.262 0.000 1.109 246 F CA 1.861 59.425 58.000 -0.725 0.000 1.212 246 F CB 0.070 38.842 39.000 -0.380 0.000 0.973 246 F HN 0.432 nan 8.300 nan 0.000 0.480 247 L N -1.005 120.284 121.223 0.109 0.000 2.217 247 L HA -0.143 4.212 4.340 0.025 0.000 0.211 247 L C 2.612 179.491 176.870 0.015 0.000 1.107 247 L CA 1.124 56.024 54.840 0.100 0.000 0.783 247 L CB -0.649 41.474 42.059 0.106 0.000 0.919 247 L HN 0.213 nan 8.230 nan 0.000 0.442 248 S N -0.142 115.533 115.700 -0.041 0.000 2.395 248 S HA -0.021 4.464 4.470 0.025 0.000 0.225 248 S C 1.963 176.532 174.600 -0.050 0.000 1.027 248 S CA 0.560 58.742 58.200 -0.030 0.000 0.965 248 S CB 0.017 63.199 63.200 -0.031 0.000 0.812 248 S HN 0.285 nan 8.310 nan 0.000 0.482 249 L N -0.111 121.038 121.223 -0.122 0.000 2.046 249 L HA -0.103 4.252 4.340 0.025 0.000 0.208 249 L C 2.326 179.133 176.870 -0.105 0.000 1.077 249 L CA 1.813 56.586 54.840 -0.112 0.000 0.747 249 L CB -0.934 41.021 42.059 -0.174 0.000 0.896 249 L HN 0.419 nan 8.230 nan 0.000 0.432 250 Y N 1.449 121.578 120.300 -0.285 0.000 2.128 250 Y HA -0.332 4.233 4.550 0.024 0.000 0.284 250 Y C 2.757 178.591 175.900 -0.110 0.000 1.154 250 Y CA 2.167 60.130 58.100 -0.229 0.000 1.149 250 Y CB 0.009 38.319 38.460 -0.250 0.000 0.976 250 Y HN 0.184 nan 8.280 nan 0.000 0.505 251 E N -0.632 119.642 120.200 0.125 0.000 2.153 251 E HA -0.143 4.222 4.350 0.025 0.000 0.194 251 E C 1.932 178.528 176.600 -0.006 0.000 0.988 251 E CA 2.109 58.555 56.400 0.076 0.000 0.811 251 E CB -0.476 29.270 29.700 0.076 0.000 0.746 251 E HN 0.431 nan 8.360 nan 0.000 0.466 252 T N 0.105 114.642 114.554 -0.029 0.000 2.812 252 T HA -0.117 4.247 4.350 0.025 0.000 0.264 252 T C 1.618 176.275 174.700 -0.071 0.000 1.042 252 T CA 1.324 63.392 62.100 -0.053 0.000 1.140 252 T CB -0.338 68.488 68.868 -0.070 0.000 0.870 252 T HN 0.233 nan 8.240 nan 0.000 0.445 253 E N 1.937 122.095 120.200 -0.070 0.000 2.077 253 E HA -0.182 4.183 4.350 0.025 0.000 0.193 253 E C 2.202 178.717 176.600 -0.142 0.000 0.989 253 E CA 1.346 57.699 56.400 -0.078 0.000 0.800 253 E CB -0.143 29.457 29.700 -0.167 0.000 0.746 253 E HN 0.635 nan 8.360 nan 0.000 0.452 254 R N 0.202 120.593 120.500 -0.181 0.000 2.115 254 R HA 0.034 4.389 4.340 0.025 0.000 0.226 254 R C 2.485 178.712 176.300 -0.122 0.000 1.100 254 R CA 1.206 57.212 56.100 -0.155 0.000 0.980 254 R CB -0.810 29.412 30.300 -0.130 0.000 0.875 254 R HN 0.237 nan 8.270 nan 0.000 0.445 255 L N 0.854 122.016 121.223 -0.102 0.000 2.017 255 L HA -0.113 4.241 4.340 0.025 0.000 0.208 255 L C 2.306 179.052 176.870 -0.206 0.000 1.073 255 L CA 1.662 56.420 54.840 -0.136 0.000 0.745 255 L CB -0.188 41.808 42.059 -0.105 0.000 0.894 255 L HN 0.292 nan 8.230 nan 0.000 0.432 256 I N -0.631 119.854 120.570 -0.142 0.000 2.226 256 I HA -0.303 3.882 4.170 0.025 0.000 0.245 256 I C 2.641 178.685 176.117 -0.121 0.000 1.100 256 I CA 0.893 62.136 61.300 -0.095 0.000 1.374 256 I CB -0.330 37.680 38.000 0.016 0.000 1.057 256 I HN 0.355 nan 8.210 nan 0.000 0.413 257 Q N 0.469 120.188 119.800 -0.134 0.000 2.084 257 Q HA -0.247 4.107 4.340 0.025 0.000 0.202 257 Q C 2.047 177.889 176.000 -0.263 0.000 0.978 257 Q CA 1.451 57.158 55.803 -0.161 0.000 0.844 257 Q CB -0.414 28.235 28.738 -0.149 0.000 0.898 257 Q HN 0.567 nan 8.270 nan 0.000 0.426 258 E N 0.364 120.370 120.200 -0.323 0.000 2.085 258 E HA -0.158 4.207 4.350 0.025 0.000 0.194 258 E C 2.012 178.106 176.600 -0.843 0.000 0.994 258 E CA 0.721 56.793 56.400 -0.546 0.000 0.801 258 E CB 0.031 29.493 29.700 -0.396 0.000 0.743 258 E HN 0.290 nan 8.360 nan 0.000 0.453 259 L N 0.351 121.258 121.223 -0.527 0.000 2.156 259 L HA -0.093 4.262 4.340 0.025 0.000 0.208 259 L C 2.428 179.145 176.870 -0.256 0.000 1.095 259 L CA 0.464 55.065 54.840 -0.397 0.000 0.770 259 L CB -0.177 41.667 42.059 -0.357 0.000 0.914 259 L HN 0.173 nan 8.230 nan 0.000 0.439 260 I N -0.246 120.194 120.570 -0.217 0.000 2.315 260 I HA -0.259 3.926 4.170 0.025 0.000 0.248 260 I C 2.693 178.723 176.117 -0.145 0.000 1.117 260 I CA 1.487 62.711 61.300 -0.126 0.000 1.404 260 I CB -0.215 37.739 38.000 -0.077 0.000 1.071 260 I HN 0.325 nan 8.210 nan 0.000 0.419 261 S N 0.049 115.594 115.700 -0.258 0.000 2.481 261 S HA -0.144 4.340 4.470 0.025 0.000 0.231 261 S C 1.695 176.224 174.600 -0.118 0.000 0.996 261 S CA 0.756 58.821 58.200 -0.224 0.000 0.942 261 S CB -0.474 62.546 63.200 -0.301 0.000 0.768 261 S HN 0.404 nan 8.310 nan 0.000 0.520 262 Y N 1.692 121.910 120.300 -0.137 0.000 2.511 262 Y HA 0.257 4.822 4.550 0.025 0.000 0.279 262 Y C 0.665 176.496 175.900 -0.115 0.000 1.157 262 Y CA -0.934 57.069 58.100 -0.161 0.000 1.300 262 Y CB -0.586 37.730 38.460 -0.240 0.000 1.052 262 Y HN 0.190 nan 8.280 nan 0.000 0.529 263 D N -1.199 119.226 120.400 0.041 0.000 3.012 263 D HA -0.214 4.441 4.640 0.025 0.000 0.222 263 D C 0.124 176.448 176.300 0.041 0.000 1.167 263 D CA 0.573 54.590 54.000 0.027 0.000 0.854 263 D CB -1.103 39.715 40.800 0.030 0.000 1.107 263 D HN 0.271 nan 8.370 nan 0.000 0.421 264 M N 1.053 120.675 119.600 0.037 0.000 2.162 264 M HA 0.081 4.576 4.480 0.025 0.000 0.356 264 M C 0.345 176.668 176.300 0.039 0.000 1.303 264 M CA -0.066 55.256 55.300 0.036 0.000 1.116 264 M CB 0.789 33.385 32.600 -0.007 0.000 1.632 264 M HN -0.102 nan 8.290 nan 0.000 0.469 265 D N 3.432 123.879 120.400 0.079 0.000 2.450 265 D HA 0.237 4.892 4.640 0.025 0.000 0.247 265 D C -0.836 175.514 176.300 0.084 0.000 1.162 265 D CA 0.084 54.129 54.000 0.074 0.000 0.879 265 D CB 0.598 41.465 40.800 0.112 0.000 1.163 265 D HN 0.340 nan 8.370 nan 0.000 0.472 266 V N 2.441 122.362 119.914 0.012 0.000 2.488 266 V HA 0.508 4.643 4.120 0.025 0.000 0.293 266 V C -0.393 175.519 176.094 -0.302 0.000 1.027 266 V CA -0.900 61.403 62.300 0.004 0.000 0.862 266 V CB 1.450 33.326 31.823 0.089 0.000 1.008 266 V HN 0.692 nan 8.190 nan 0.000 0.428 267 N N 1.195 119.711 118.700 -0.307 0.000 2.301 267 N HA 0.192 4.947 4.740 0.025 0.000 0.247 267 N C -0.568 174.847 175.510 -0.157 0.000 1.347 267 N CA -0.255 52.381 53.050 -0.690 0.000 0.844 267 N CB 1.031 39.244 38.487 -0.456 0.000 1.332 267 N HN 0.547 nan 8.380 nan 0.000 0.494 268 S N 0.898 116.652 115.700 0.089 0.000 2.614 268 S HA 0.603 5.088 4.470 0.025 0.000 0.288 268 S C -0.641 174.091 174.600 0.220 0.000 1.137 268 S CA -0.616 57.704 58.200 0.201 0.000 0.992 268 S CB 1.388 64.657 63.200 0.116 0.000 1.026 268 S HN 0.218 nan 8.310 nan 0.000 0.486 269 I N 3.312 123.999 120.570 0.195 0.000 2.466 269 I HA 0.455 4.639 4.170 0.025 0.000 0.289 269 I C -0.920 175.250 176.117 0.088 0.000 1.026 269 I CA -0.674 60.681 61.300 0.092 0.000 1.078 269 I CB 1.627 39.593 38.000 -0.057 0.000 1.249 269 I HN 0.481 nan 8.210 nan 0.000 0.429 270 I N 6.591 127.206 120.570 0.075 0.000 2.315 270 I HA 0.269 4.454 4.170 0.025 0.000 0.291 270 I C -0.345 175.814 176.117 0.069 0.000 1.006 270 I CA -0.738 60.607 61.300 0.075 0.000 1.265 270 I CB 1.490 39.532 38.000 0.069 0.000 1.387 270 I HN 0.207 nan 8.210 nan 0.000 0.475 271 V N 6.565 126.527 119.914 0.080 0.000 2.328 271 V HA 0.350 4.485 4.120 0.025 0.000 0.278 271 V C 0.108 176.254 176.094 0.087 0.000 1.021 271 V CA -0.730 61.614 62.300 0.074 0.000 0.838 271 V CB 0.744 32.614 31.823 0.079 0.000 0.999 271 V HN 0.644 nan 8.190 nan 0.000 0.447 272 N N 2.761 121.508 118.700 0.078 0.000 2.502 272 N HA 0.406 5.161 4.740 0.025 0.000 0.280 272 N C 0.381 175.927 175.510 0.060 0.000 1.223 272 N CA -0.557 52.549 53.050 0.092 0.000 0.966 272 N CB 1.082 39.628 38.487 0.098 0.000 1.203 272 N HN 0.673 nan 8.380 nan 0.000 0.565 273 Q N -0.904 118.929 119.800 0.054 0.000 2.489 273 Q HA -0.183 4.172 4.340 0.025 0.000 0.259 273 Q C -0.730 175.272 176.000 0.003 0.000 0.934 273 Q CA 0.427 56.241 55.803 0.019 0.000 1.131 273 Q CB -1.779 26.968 28.738 0.016 0.000 1.472 273 Q HN 0.473 nan 8.270 nan 0.000 0.560 274 L N 0.909 122.113 121.223 -0.032 0.000 2.410 274 L HA 0.054 4.409 4.340 0.025 0.000 0.273 274 L C 1.697 178.412 176.870 -0.259 0.000 1.152 274 L CA -0.051 54.686 54.840 -0.171 0.000 0.855 274 L CB 0.293 42.095 42.059 -0.429 0.000 1.129 274 L HN 0.204 nan 8.230 nan 0.000 0.463 275 L N 3.320 124.388 121.223 -0.258 0.000 2.131 275 L HA 0.001 4.356 4.340 0.025 0.000 0.206 275 L C 0.433 177.001 176.870 -0.502 0.000 1.087 275 L CA 0.372 55.033 54.840 -0.299 0.000 0.767 275 L CB -0.072 41.896 42.059 -0.152 0.000 0.917 275 L HN 0.509 nan 8.230 nan 0.000 0.441 276 F N -0.144 119.103 119.950 -1.171 0.000 2.907 276 F HA -0.321 4.221 4.527 0.025 0.000 0.244 276 F C 1.482 176.629 175.800 -1.088 0.000 1.007 276 F CA 0.246 57.409 58.000 -1.396 0.000 0.872 276 F CB -1.903 36.838 39.000 -0.431 0.000 0.767 276 F HN 0.102 nan 8.300 nan 0.000 0.837 277 A N -0.323 121.848 122.820 -1.082 0.000 2.067 277 A HA -0.132 4.203 4.320 0.025 0.000 0.219 277 A C 2.010 179.510 177.584 -0.141 0.000 1.158 277 A CA 1.480 53.325 52.037 -0.320 0.000 0.661 277 A CB -0.314 18.666 19.000 -0.034 0.000 0.801 277 A HN 0.647 nan 8.150 nan 0.000 0.452 278 E N -0.096 120.018 120.200 -0.143 0.000 2.478 278 E HA -0.056 4.309 4.350 0.025 0.000 0.198 278 E C 1.120 177.770 176.600 0.084 0.000 1.046 278 E CA 0.374 56.837 56.400 0.106 0.000 0.870 278 E CB 0.017 29.865 29.700 0.246 0.000 0.818 278 E HN 0.603 nan 8.360 nan 0.000 0.527 279 N N 1.240 119.889 118.700 -0.086 0.000 2.499 279 N HA -0.069 4.686 4.740 0.025 0.000 0.182 279 N C 0.188 175.526 175.510 -0.286 0.000 1.034 279 N CA 0.310 53.299 53.050 -0.101 0.000 0.882 279 N CB 0.103 38.535 38.487 -0.091 0.000 1.125 279 N HN 0.224 nan 8.380 nan 0.000 0.436 280 D N 2.660 122.840 120.400 -0.366 0.000 2.487 280 D HA -0.101 4.553 4.640 0.025 0.000 0.243 280 D C 0.111 176.004 176.300 -0.678 0.000 1.154 280 D CA 0.334 54.053 54.000 -0.468 0.000 0.876 280 D CB 0.637 41.201 40.800 -0.394 0.000 1.161 280 D HN -0.093 nan 8.370 nan 0.000 0.478 281 Q N 1.838 121.372 119.800 -0.442 0.000 2.289 281 Q HA 0.029 4.383 4.340 0.025 0.000 0.273 281 Q C 0.240 176.089 176.000 -0.252 0.000 1.029 281 Q CA 0.570 56.211 55.803 -0.271 0.000 0.896 281 Q CB 0.396 29.049 28.738 -0.142 0.000 1.182 281 Q HN 0.820 nan 8.270 nan 0.000 0.385 282 E N 2.759 122.890 120.200 -0.114 0.000 2.300 282 E HA -0.160 4.205 4.350 0.025 0.000 0.238 282 E C -0.599 175.944 176.600 -0.095 0.000 1.186 282 E CA -0.095 56.258 56.400 -0.080 0.000 0.717 282 E CB -0.748 28.879 29.700 -0.122 0.000 1.212 282 E HN 0.781 nan 8.360 nan 0.000 0.415 283 H N 1.196 120.235 119.070 -0.052 0.000 2.143 283 H HA 0.144 4.715 4.556 0.025 0.000 0.226 283 H C 1.544 176.865 175.328 -0.011 0.000 1.599 283 H CA 0.972 57.002 56.048 -0.030 0.000 1.407 283 H CB -0.060 29.692 29.762 -0.016 0.000 1.770 283 H HN 0.574 nan 8.280 nan 0.000 0.635 284 N N -1.256 117.550 118.700 0.177 0.000 4.307 284 N HA -0.304 4.451 4.740 0.025 0.000 0.264 284 N C -0.227 175.327 175.510 0.072 0.000 0.892 284 N CA 0.683 53.789 53.050 0.094 0.000 0.997 284 N CB -0.594 37.932 38.487 0.064 0.000 0.808 284 N HN 0.830 nan 8.380 nan 0.000 0.600 285 C N 0.639 119.971 119.300 0.055 0.000 1.949 285 C HA -0.105 4.370 4.460 0.025 0.000 0.239 285 C C 1.319 176.345 174.990 0.061 0.000 0.871 285 C CA 0.829 59.877 59.018 0.050 0.000 3.077 285 C CB -1.101 26.666 27.740 0.045 0.000 1.766 285 C HN 0.796 nan 8.230 nan 0.000 0.292 286 K N 2.965 123.397 120.400 0.055 0.000 2.217 286 K HA 0.004 4.339 4.320 0.025 0.000 0.202 286 K C 2.116 178.753 176.600 0.062 0.000 1.051 286 K CA 1.485 57.808 56.287 0.059 0.000 0.952 286 K CB -0.035 32.493 32.500 0.047 0.000 0.736 286 K HN 0.731 nan 8.250 nan 0.000 0.453 287 R N 0.060 120.593 120.500 0.054 0.000 2.080 287 R HA -0.142 4.213 4.340 0.025 0.000 0.236 287 R C 2.351 178.694 176.300 0.071 0.000 1.137 287 R CA 1.581 57.713 56.100 0.054 0.000 0.943 287 R CB -1.365 28.961 30.300 0.043 0.000 0.846 287 R HN 0.248 nan 8.270 nan 0.000 0.431 288 C N 0.752 120.096 119.300 0.075 0.000 2.429 288 C HA -0.088 4.387 4.460 0.025 0.000 0.277 288 C C 2.834 177.907 174.990 0.137 0.000 1.262 288 C CA 0.669 59.742 59.018 0.093 0.000 1.733 288 C CB -0.718 27.066 27.740 0.074 0.000 2.010 288 C HN 0.473 nan 8.230 nan 0.000 0.483 289 Q N 0.942 120.821 119.800 0.132 0.000 2.084 289 Q HA -0.038 4.317 4.340 0.025 0.000 0.202 289 Q C 2.236 178.339 176.000 0.172 0.000 0.978 289 Q CA 2.106 58.014 55.803 0.174 0.000 0.844 289 Q CB -0.446 28.375 28.738 0.138 0.000 0.898 289 Q HN 0.639 nan 8.270 nan 0.000 0.426 290 A N 0.114 123.003 122.820 0.116 0.000 1.930 290 A HA -0.160 4.175 4.320 0.025 0.000 0.217 290 A C 2.086 179.725 177.584 0.092 0.000 1.175 290 A CA 1.455 53.543 52.037 0.085 0.000 0.627 290 A CB -0.525 18.511 19.000 0.060 0.000 0.815 290 A HN 0.345 nan 8.150 nan 0.000 0.443 291 R N -2.034 118.536 120.500 0.117 0.000 2.092 291 R HA -0.192 4.163 4.340 0.025 0.000 0.231 291 R C 1.917 178.321 176.300 0.172 0.000 1.119 291 R CA 1.703 57.878 56.100 0.125 0.000 0.970 291 R CB -0.332 30.039 30.300 0.118 0.000 0.864 291 R HN 0.672 nan 8.270 nan 0.000 0.440 292 W N 1.670 122.979 121.300 0.014 0.000 2.518 292 W HA 0.004 4.679 4.660 0.025 0.000 0.273 292 W C 1.547 178.067 176.519 0.002 0.000 1.247 292 W CA 0.943 58.286 57.345 -0.004 0.000 1.288 292 W CB 0.171 29.628 29.460 -0.006 0.000 1.107 292 W HN -0.022 nan 8.180 nan 0.000 0.586 293 K N -0.613 119.772 120.400 -0.026 0.000 2.097 293 K HA -0.234 4.101 4.320 0.025 0.000 0.206 293 K C 1.976 178.457 176.600 -0.198 0.000 1.049 293 K CA 1.770 57.962 56.287 -0.158 0.000 0.933 293 K CB -0.404 32.069 32.500 -0.046 0.000 0.717 293 K HN 0.087 nan 8.250 nan 0.000 0.442 294 M N 1.299 120.844 119.600 -0.090 0.000 2.156 294 M HA -0.138 4.357 4.480 0.025 0.000 0.264 294 M C 1.870 178.158 176.300 -0.020 0.000 1.067 294 M CA 1.633 56.907 55.300 -0.043 0.000 1.131 294 M CB 0.039 32.686 32.600 0.079 0.000 1.368 294 M HN 0.056 nan 8.290 nan 0.000 0.416 295 Q N -0.686 119.085 119.800 -0.048 0.000 2.084 295 Q HA -0.247 4.108 4.340 0.025 0.000 0.202 295 Q C 2.122 177.989 176.000 -0.222 0.000 0.978 295 Q CA 1.687 57.461 55.803 -0.048 0.000 0.844 295 Q CB -0.245 28.487 28.738 -0.011 0.000 0.898 295 Q HN 0.465 nan 8.270 nan 0.000 0.426 296 K N 1.093 121.166 120.400 -0.544 0.000 2.147 296 K HA -0.174 4.161 4.320 0.025 0.000 0.205 296 K C 2.040 178.447 176.600 -0.321 0.000 1.049 296 K CA 1.096 57.042 56.287 -0.568 0.000 0.936 296 K CB 0.059 32.037 32.500 -0.870 0.000 0.722 296 K HN -0.028 nan 8.250 nan 0.000 0.446 297 K N -0.451 119.760 120.400 -0.316 0.000 2.057 297 K HA -0.177 4.158 4.320 0.025 0.000 0.207 297 K C 1.515 177.902 176.600 -0.354 0.000 1.049 297 K CA 1.532 57.605 56.287 -0.357 0.000 0.931 297 K CB -0.082 32.132 32.500 -0.478 0.000 0.714 297 K HN 0.172 nan 8.250 nan 0.000 0.440 298 Y N 0.863 121.122 120.300 -0.068 0.000 2.475 298 Y HA 0.019 4.584 4.550 0.025 0.000 0.289 298 Y C 1.942 177.821 175.900 -0.035 0.000 1.121 298 Y CA 0.377 58.456 58.100 -0.034 0.000 1.257 298 Y CB -0.049 38.407 38.460 -0.006 0.000 1.026 298 Y HN -0.010 nan 8.280 nan 0.000 0.555 299 L N -0.230 121.025 121.223 0.053 0.000 2.046 299 L HA -0.243 4.111 4.340 0.025 0.000 0.208 299 L C 1.696 178.577 176.870 0.018 0.000 1.077 299 L CA 1.394 56.253 54.840 0.032 0.000 0.747 299 L CB -0.346 41.704 42.059 -0.016 0.000 0.896 299 L HN 0.187 nan 8.230 nan 0.000 0.432 300 D N -0.567 119.814 120.400 -0.033 0.000 2.178 300 D HA -0.178 4.476 4.640 0.025 0.000 0.202 300 D C 2.270 178.555 176.300 -0.025 0.000 0.974 300 D CA 0.944 54.922 54.000 -0.036 0.000 0.841 300 D CB -0.074 40.682 40.800 -0.075 0.000 0.953 300 D HN 0.407 nan 8.370 nan 0.000 0.478 301 Q N -0.016 119.776 119.800 -0.014 0.000 2.079 301 Q HA -0.052 4.303 4.340 0.025 0.000 0.200 301 Q C 2.453 178.444 176.000 -0.016 0.000 0.974 301 Q CA 0.679 56.477 55.803 -0.010 0.000 0.840 301 Q CB 0.053 28.823 28.738 0.053 0.000 0.898 301 Q HN 0.338 nan 8.270 nan 0.000 0.430 302 I N 1.121 121.727 120.570 0.060 0.000 2.179 302 I HA -0.280 3.905 4.170 0.025 0.000 0.242 302 I C 1.680 177.864 176.117 0.112 0.000 1.088 302 I CA 1.064 62.452 61.300 0.147 0.000 1.357 302 I CB -0.266 37.841 38.000 0.179 0.000 1.051 302 I HN 0.130 nan 8.210 nan 0.000 0.409 303 D N 0.430 120.873 120.400 0.071 0.000 2.149 303 D HA -0.232 4.423 4.640 0.025 0.000 0.198 303 D C 2.036 178.344 176.300 0.015 0.000 0.990 303 D CA 1.286 55.322 54.000 0.060 0.000 0.839 303 D CB -0.156 40.673 40.800 0.048 0.000 0.948 303 D HN 0.450 nan 8.370 nan 0.000 0.460 304 E N -0.099 120.081 120.200 -0.033 0.000 2.122 304 E HA -0.007 4.358 4.350 0.025 0.000 0.190 304 E C 2.254 178.767 176.600 -0.144 0.000 0.977 304 E CA -0.032 56.328 56.400 -0.068 0.000 0.820 304 E CB 0.136 29.795 29.700 -0.068 0.000 0.770 304 E HN 0.185 nan 8.360 nan 0.000 0.462 305 L N -0.107 120.958 121.223 -0.264 0.000 2.131 305 L HA -0.080 4.275 4.340 0.025 0.000 0.206 305 L C 0.593 177.056 176.870 -0.679 0.000 1.087 305 L CA 0.919 55.427 54.840 -0.553 0.000 0.767 305 L CB 0.203 41.741 42.059 -0.868 0.000 0.917 305 L HN 0.188 nan 8.230 nan 0.000 0.441 306 Y N -0.965 119.226 120.300 -0.181 0.000 2.764 306 Y HA 0.136 4.701 4.550 0.025 0.000 0.350 306 Y C 1.376 177.279 175.900 0.006 0.000 0.982 306 Y CA -0.376 57.567 58.100 -0.262 0.000 1.431 306 Y CB 0.239 38.399 38.460 -0.500 0.000 1.326 306 Y HN 0.095 nan 8.280 nan 0.000 0.550 307 E N 1.150 121.413 120.200 0.106 0.000 2.130 307 E HA -0.238 4.127 4.350 0.025 0.000 0.196 307 E C 0.957 177.646 176.600 0.149 0.000 0.998 307 E CA 1.841 58.303 56.400 0.104 0.000 0.806 307 E CB 0.161 29.890 29.700 0.049 0.000 0.738 307 E HN 0.690 nan 8.360 nan 0.000 0.459 308 D N -1.195 119.344 120.400 0.232 0.000 2.388 308 D HA 0.019 4.674 4.640 0.025 0.000 0.221 308 D C -0.449 175.944 176.300 0.154 0.000 1.133 308 D CA -0.178 53.916 54.000 0.156 0.000 0.831 308 D CB -0.277 40.582 40.800 0.098 0.000 0.962 308 D HN -0.047 nan 8.370 nan 0.000 0.502 309 F N 0.593 120.543 119.950 0.001 0.000 2.397 309 F HA 0.342 4.884 4.527 0.024 0.000 0.331 309 F C 0.753 176.507 175.800 -0.078 0.000 1.090 309 F CA -1.207 56.784 58.000 -0.015 0.000 1.065 309 F CB 0.859 39.895 39.000 0.060 0.000 1.184 309 F HN -0.111 nan 8.300 nan 0.000 0.499 310 H N 1.147 120.322 119.070 0.174 0.000 3.160 310 H HA 0.321 4.892 4.556 0.025 0.000 0.257 310 H C -0.548 174.876 175.328 0.160 0.000 1.140 310 H CA -0.129 56.000 56.048 0.134 0.000 1.492 310 H CB 0.132 29.938 29.762 0.074 0.000 1.529 310 H HN 0.179 nan 8.280 nan 0.000 0.490 311 V N 5.614 125.673 119.914 0.241 0.000 2.304 311 V HA 0.056 4.191 4.120 0.025 0.000 0.269 311 V C -0.155 176.041 176.094 0.169 0.000 1.036 311 V CA -0.573 61.838 62.300 0.185 0.000 0.840 311 V CB 1.132 33.053 31.823 0.163 0.000 1.036 311 V HN 0.484 nan 8.190 nan 0.000 0.466 312 V N 6.765 126.770 119.914 0.151 0.000 2.350 312 V HA 0.493 4.628 4.120 0.025 0.000 0.276 312 V C 0.085 176.262 176.094 0.140 0.000 1.028 312 V CA -0.495 61.889 62.300 0.139 0.000 0.860 312 V CB 1.218 33.106 31.823 0.108 0.000 0.990 312 V HN 0.860 nan 8.190 nan 0.000 0.453 313 K N 7.937 128.446 120.400 0.182 0.000 2.264 313 K HA 0.543 4.878 4.320 0.025 0.000 0.277 313 K C -0.599 176.158 176.600 0.263 0.000 1.067 313 K CA -0.353 56.079 56.287 0.241 0.000 0.900 313 K CB 1.047 33.751 32.500 0.341 0.000 1.124 313 K HN 0.585 nan 8.250 nan 0.000 0.469 314 M N 4.643 124.350 119.600 0.179 0.000 2.336 314 M HA 0.372 4.866 4.480 0.025 0.000 0.342 314 M C -2.412 173.951 176.300 0.104 0.000 1.128 314 M CA -3.003 52.342 55.300 0.075 0.000 1.016 314 M CB 1.226 33.862 32.600 0.059 0.000 1.665 314 M HN 0.310 nan 8.290 nan 0.000 0.445 315 P HA 0.209 nan 4.420 nan 0.000 0.278 315 P C -0.504 176.796 177.300 0.000 0.000 1.238 315 P CA -0.653 62.383 63.100 -0.106 0.000 0.794 315 P CB 0.811 32.003 31.700 -0.847 0.000 0.955 316 L N 3.819 125.024 121.223 -0.031 0.000 2.453 316 L HA 0.110 4.465 4.340 0.025 0.000 0.272 316 L C -0.429 176.357 176.870 -0.139 0.000 1.182 316 L CA 0.629 55.432 54.840 -0.063 0.000 0.858 316 L CB -0.125 41.901 42.059 -0.054 0.000 1.120 316 L HN 0.438 nan 8.230 nan 0.000 0.474 317 C N 3.677 122.879 119.300 -0.164 0.000 2.470 317 C HA 0.705 5.180 4.460 0.025 0.000 0.341 317 C C 1.666 176.562 174.990 -0.156 0.000 1.190 317 C CA -0.197 58.697 59.018 -0.206 0.000 1.904 317 C CB 0.928 28.518 27.740 -0.250 0.000 2.354 317 C HN 1.098 nan 8.230 nan 0.000 0.509 318 A N 1.949 124.688 122.820 -0.134 0.000 1.837 318 A HA 0.228 4.562 4.320 0.025 0.000 0.216 318 A C 1.240 178.779 177.584 -0.075 0.000 1.210 318 A CA 2.154 54.144 52.037 -0.077 0.000 0.632 318 A CB -1.198 17.774 19.000 -0.046 0.000 0.843 318 A HN 1.135 nan 8.150 nan 0.000 0.448 319 G N -0.928 107.821 108.800 -0.085 0.000 2.613 319 G HA2 0.477 4.451 3.960 0.025 0.000 0.303 319 G HA3 0.477 4.451 3.960 0.025 0.000 0.303 319 G C -0.220 174.606 174.900 -0.123 0.000 1.312 319 G CA 0.139 45.188 45.100 -0.084 0.000 1.036 319 G HN 0.565 nan 8.290 nan 0.000 0.513 320 E N -0.496 119.636 120.200 -0.113 0.000 2.404 320 E HA 0.093 4.457 4.350 0.025 0.000 0.261 320 E C -0.683 175.811 176.600 -0.176 0.000 1.074 320 E CA -0.112 56.200 56.400 -0.146 0.000 0.917 320 E CB 1.073 30.709 29.700 -0.107 0.000 0.965 320 E HN 0.253 nan 8.360 nan 0.000 0.433 321 I N 2.663 123.086 120.570 -0.245 0.000 2.304 321 I HA 0.311 4.496 4.170 0.025 0.000 0.291 321 I C 0.646 176.641 176.117 -0.203 0.000 1.018 321 I CA -0.322 60.822 61.300 -0.260 0.000 1.260 321 I CB 0.705 38.442 38.000 -0.437 0.000 1.390 321 I HN 0.276 nan 8.210 nan 0.000 0.475 322 R N 4.028 124.438 120.500 -0.150 0.000 2.795 322 R HA 0.783 5.138 4.340 0.025 0.000 0.275 322 R C -0.588 175.656 176.300 -0.094 0.000 0.981 322 R CA -0.978 55.044 56.100 -0.130 0.000 0.917 322 R CB 2.309 32.559 30.300 -0.083 0.000 1.202 322 R HN 0.824 nan 8.270 nan 0.000 0.469 323 G N 1.173 109.924 108.800 -0.082 0.000 2.719 323 G HA2 -0.192 3.783 3.960 0.025 0.000 0.686 323 G HA3 -0.192 3.783 3.960 0.025 0.000 0.686 323 G C 0.240 175.143 174.900 0.005 0.000 1.201 323 G CA -0.567 44.532 45.100 -0.001 0.000 0.768 323 G HN 0.587 nan 8.290 nan 0.000 0.629 324 L N 0.906 122.206 121.223 0.128 0.000 2.043 324 L HA -0.163 4.192 4.340 0.025 0.000 0.212 324 L C 2.757 179.673 176.870 0.077 0.000 1.075 324 L CA 2.569 57.510 54.840 0.169 0.000 0.752 324 L CB -0.371 41.814 42.059 0.210 0.000 0.891 324 L HN 0.738 nan 8.230 nan 0.000 0.432 325 N N 0.434 119.165 118.700 0.052 0.000 2.043 325 N HA -0.189 4.566 4.740 0.025 0.000 0.193 325 N C 1.517 177.042 175.510 0.024 0.000 1.037 325 N CA 1.554 54.624 53.050 0.033 0.000 0.851 325 N CB -0.591 37.912 38.487 0.027 0.000 1.027 325 N HN 0.338 nan 8.380 nan 0.000 0.422 326 N N 0.627 119.333 118.700 0.010 0.000 2.244 326 N HA -0.004 4.751 4.740 0.025 0.000 0.183 326 N C 1.828 177.353 175.510 0.025 0.000 1.016 326 N CA 0.329 53.383 53.050 0.008 0.000 0.866 326 N CB -0.299 38.169 38.487 -0.032 0.000 0.980 326 N HN 0.264 nan 8.380 nan 0.000 0.430 327 L N 0.370 121.587 121.223 -0.011 0.000 2.093 327 L HA -0.132 4.223 4.340 0.025 0.000 0.208 327 L C 2.557 179.461 176.870 0.058 0.000 1.085 327 L CA 1.478 56.316 54.840 -0.002 0.000 0.755 327 L CB -0.678 41.302 42.059 -0.133 0.000 0.904 327 L HN 0.302 nan 8.230 nan 0.000 0.435 328 T N -1.933 112.642 114.554 0.034 0.000 2.857 328 T HA -0.151 4.214 4.350 0.025 0.000 0.266 328 T C 1.860 176.542 174.700 -0.030 0.000 1.048 328 T CA 0.910 63.013 62.100 0.004 0.000 1.139 328 T CB -0.044 68.825 68.868 0.001 0.000 0.874 328 T HN 0.222 nan 8.240 nan 0.000 0.455 329 K N -0.300 120.101 120.400 0.002 0.000 2.097 329 K HA 0.017 4.352 4.320 0.025 0.000 0.206 329 K C 1.938 178.522 176.600 -0.027 0.000 1.049 329 K CA 1.500 57.773 56.287 -0.023 0.000 0.933 329 K CB -0.364 32.162 32.500 0.044 0.000 0.717 329 K HN 0.420 nan 8.250 nan 0.000 0.442 330 F N 1.970 121.893 119.950 -0.044 0.000 2.163 330 F HA -0.172 4.369 4.527 0.025 0.000 0.297 330 F C 2.464 178.265 175.800 0.000 0.000 1.094 330 F CA 1.487 59.520 58.000 0.056 0.000 1.290 330 F CB -0.397 38.623 39.000 0.034 0.000 1.017 330 F HN -0.005 nan 8.300 nan 0.000 0.483 331 S N 0.702 116.377 115.700 -0.043 0.000 2.419 331 S HA -0.329 4.156 4.470 0.025 0.000 0.235 331 S C 1.976 176.425 174.600 -0.252 0.000 1.019 331 S CA 1.205 59.322 58.200 -0.137 0.000 0.982 331 S CB -1.203 61.970 63.200 -0.044 0.000 0.789 331 S HN 0.795 nan 8.310 nan 0.000 0.490 332 Q N 0.054 119.623 119.800 -0.386 0.000 2.234 332 Q HA -0.119 4.236 4.340 0.025 0.000 0.206 332 Q C 1.249 176.990 176.000 -0.432 0.000 0.980 332 Q CA 1.374 56.906 55.803 -0.452 0.000 0.869 332 Q CB -0.759 27.619 28.738 -0.600 0.000 0.912 332 Q HN 0.631 nan 8.270 nan 0.000 0.436 333 F N 0.827 120.676 119.950 -0.169 0.000 2.748 333 F HA 0.148 4.690 4.527 0.025 0.000 0.299 333 F C 1.636 177.352 175.800 -0.140 0.000 1.154 333 F CA 0.248 58.160 58.000 -0.147 0.000 1.446 333 F CB -0.106 38.779 39.000 -0.191 0.000 1.112 333 F HN 0.014 nan 8.300 nan 0.000 0.584 334 L N -0.425 120.769 121.223 -0.048 0.000 2.240 334 L HA -0.133 4.222 4.340 0.025 0.000 0.211 334 L C 2.439 179.305 176.870 -0.008 0.000 1.106 334 L CA 0.996 55.817 54.840 -0.032 0.000 0.793 334 L CB -0.454 41.566 42.059 -0.066 0.000 0.927 334 L HN 0.268 nan 8.230 nan 0.000 0.446 335 N N 0.335 119.023 118.700 -0.021 0.000 2.278 335 N HA -0.070 4.684 4.740 0.025 0.000 0.181 335 N C 0.673 176.193 175.510 0.016 0.000 1.023 335 N CA 0.533 53.592 53.050 0.015 0.000 0.862 335 N CB 0.635 39.121 38.487 -0.001 0.000 1.003 335 N HN 0.086 nan 8.380 nan 0.000 0.431 336 K N 1.638 122.040 120.400 0.004 0.000 2.413 336 K HA 0.149 4.484 4.320 0.025 0.000 0.257 336 K C -1.161 175.512 176.600 0.123 0.000 0.946 336 K CA -0.423 55.877 56.287 0.022 0.000 0.823 336 K CB 1.396 33.887 32.500 -0.015 0.000 1.109 336 K HN -0.028 nan 8.250 nan 0.000 0.427 337 E N 2.338 122.601 120.200 0.105 0.000 2.608 337 E HA -0.180 4.185 4.350 0.025 0.000 0.259 337 E C -0.746 175.948 176.600 0.156 0.000 0.951 337 E CA 0.488 56.967 56.400 0.132 0.000 0.945 337 E CB -0.008 29.741 29.700 0.081 0.000 0.916 337 E HN 0.315 nan 8.360 nan 0.000 0.477 338 Y N 3.430 123.716 120.300 -0.023 0.000 2.721 338 Y HA -0.032 4.533 4.550 0.025 0.000 0.329 338 Y C -0.068 175.629 175.900 -0.339 0.000 1.211 338 Y CA 0.226 58.107 58.100 -0.366 0.000 1.512 338 Y CB 0.330 38.397 38.460 -0.654 0.000 1.249 338 Y HN 0.425 nan 8.280 nan 0.000 0.549 339 N N 8.753 126.926 118.700 -0.878 0.000 2.476 339 N HA 0.290 5.045 4.740 0.025 0.000 0.257 339 N C -2.198 172.612 175.510 -1.165 0.000 0.970 339 N CA -2.536 50.059 53.050 -0.758 0.000 0.938 339 N CB 1.760 40.021 38.487 -0.376 0.000 1.144 339 N HN 0.354 nan 8.380 nan 0.000 0.500 340 P HA -0.105 nan 4.420 nan 0.000 0.220 340 P C 1.534 178.588 177.300 -0.410 0.000 1.148 340 P CA 0.686 63.301 63.100 -0.809 0.000 0.803 340 P CB 0.606 31.960 31.700 -0.577 0.000 0.782 341 I N 0.412 120.788 120.570 -0.323 0.000 2.226 341 I HA -0.142 4.043 4.170 0.025 0.000 0.245 341 I C 2.229 178.243 176.117 -0.171 0.000 1.100 341 I CA 2.433 63.623 61.300 -0.183 0.000 1.374 341 I CB -1.874 36.049 38.000 -0.128 0.000 1.057 341 I HN 0.174 nan 8.210 nan 0.000 0.413 342 T N -3.870 110.550 114.554 -0.225 0.000 3.018 342 T HA 0.105 4.470 4.350 0.025 0.000 0.246 342 T C 1.216 175.831 174.700 -0.142 0.000 1.026 342 T CA 0.060 62.069 62.100 -0.151 0.000 1.081 342 T CB 0.122 68.918 68.868 -0.120 0.000 0.970 342 T HN 0.091 nan 8.240 nan 0.000 0.475 343 D N 1.345 121.571 120.400 -0.289 0.000 2.349 343 D HA 0.224 4.879 4.640 0.025 0.000 0.214 343 D C 2.113 178.407 176.300 -0.011 0.000 1.063 343 D CA 0.454 54.349 54.000 -0.175 0.000 0.847 343 D CB -0.084 40.480 40.800 -0.392 0.000 0.933 343 D HN 0.532 nan 8.370 nan 0.000 0.513 344 G N 1.934 110.720 108.800 -0.023 0.000 2.505 344 G HA2 -0.332 3.643 3.960 0.025 0.000 0.220 344 G HA3 -0.332 3.643 3.960 0.025 0.000 0.220 344 G C 1.644 176.749 174.900 0.343 0.000 1.145 344 G CA 0.768 46.017 45.100 0.247 0.000 0.761 344 G HN 0.263 nan 8.290 nan 0.000 0.571 345 K N -0.139 120.373 120.400 0.187 0.000 2.059 345 K HA -0.110 4.224 4.320 0.025 0.000 0.212 345 K C 2.566 179.278 176.600 0.187 0.000 1.050 345 K CA 1.446 57.834 56.287 0.168 0.000 0.927 345 K CB -0.438 32.117 32.500 0.091 0.000 0.714 345 K HN 0.256 nan 8.250 nan 0.000 0.447 346 V N 1.661 121.695 119.914 0.200 0.000 2.332 346 V HA -0.260 3.875 4.120 0.025 0.000 0.248 346 V C 2.232 178.444 176.094 0.196 0.000 1.055 346 V CA 1.457 63.892 62.300 0.226 0.000 1.038 346 V CB -0.456 31.590 31.823 0.372 0.000 0.651 346 V HN 0.262 nan 8.190 nan 0.000 0.450 347 I N -0.686 119.977 120.570 0.154 0.000 2.193 347 I HA -0.150 4.035 4.170 0.025 0.000 0.240 347 I C 2.034 178.066 176.117 -0.141 0.000 1.084 347 I CA 1.538 62.812 61.300 -0.043 0.000 1.365 347 I CB -1.196 36.650 38.000 -0.256 0.000 1.064 347 I HN 0.328 nan 8.210 nan 0.000 0.410 348 Y N 0.954 121.287 120.300 0.055 0.000 2.487 348 Y HA 0.001 4.566 4.550 0.025 0.000 0.339 348 Y C 1.876 177.793 175.900 0.029 0.000 1.191 348 Y CA 0.244 58.361 58.100 0.027 0.000 1.279 348 Y CB -0.388 38.078 38.460 0.011 0.000 1.122 348 Y HN 0.373 nan 8.280 nan 0.000 0.500 349 E N -1.091 119.181 120.200 0.119 0.000 2.653 349 E HA 0.081 4.446 4.350 0.025 0.000 0.218 349 E C 1.080 177.715 176.600 0.057 0.000 0.911 349 E CA 0.203 56.656 56.400 0.090 0.000 1.355 349 E CB -0.050 29.708 29.700 0.098 0.000 1.314 349 E HN 0.476 nan 8.360 nan 0.000 0.686 350 L N 1.479 122.728 121.223 0.043 0.000 2.240 350 L HA 0.086 4.440 4.340 0.025 0.000 0.211 350 L C 1.770 178.632 176.870 -0.013 0.000 1.106 350 L CA 0.612 55.461 54.840 0.016 0.000 0.793 350 L CB -0.249 41.818 42.059 0.012 0.000 0.927 350 L HN 0.253 nan 8.230 nan 0.000 0.446 351 E N 0.000 120.192 120.200 -0.014 0.000 2.725 351 E HA 0.000 4.365 4.350 0.025 0.000 0.291 351 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 351 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 351 E HN 0.000 nan 8.360 nan 0.000 0.440