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 2wpn_1_A DATA FIRST_RESID 7 DATA SEQUENCE RPPVFWLQGQ GCTGCSVTLL NSVHPSIADV LLKVISLEFH PTVMAWEGEH DATA SEQUENCE AIEHMRKVAE KFKGKFFLVI EGSVPVEADG KYCIIGEANH HEISMVDALK DATA SEQUENCE EFGPNAAAVL AVGTCAAYGG IPAAEGSETG ATAVSKFLGD NGIKTPVVNI DATA SEQUENCE PGCPPHPDWI VGTVVLALDA IKKNGLEGGL AEVVKVLDSD GRPTPFFGRN DATA SEQUENCE IHENCPYLDK YDEGVMSATF TDKVGCRYDL GCKGPMTMAD CFERKWNGGV DATA SEQUENCE NWCVQNAVCI GCVEPDFPDG KSPFYQA 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.278 176.300 -0.036 0.000 0.893 7 R CA 0.000 56.126 56.100 0.043 0.000 0.921 7 R CB 0.000 30.314 30.300 0.023 0.000 0.687 8 P HA 0.094 nan 4.420 nan 0.000 0.265 8 P C -2.516 174.669 177.300 -0.193 0.000 1.193 8 P CA -1.108 61.946 63.100 -0.076 0.000 0.765 8 P CB -0.129 31.712 31.700 0.235 0.000 0.823 9 P HA 0.166 nan 4.420 nan 0.000 0.274 9 P C -0.610 176.502 177.300 -0.313 0.000 1.237 9 P CA -0.069 62.787 63.100 -0.407 0.000 0.793 9 P CB 0.589 31.910 31.700 -0.632 0.000 0.977 10 V N 2.643 122.394 119.914 -0.271 0.000 2.588 10 V HA 0.434 4.593 4.120 0.065 0.000 0.304 10 V C -0.726 175.285 176.094 -0.137 0.000 1.042 10 V CA -0.351 61.860 62.300 -0.148 0.000 0.877 10 V CB 1.212 33.079 31.823 0.073 0.000 0.996 10 V HN 0.287 nan 8.190 nan 0.000 0.425 11 F N 3.112 123.133 119.950 0.118 0.000 2.444 11 F HA 0.434 5.004 4.527 0.072 0.000 0.342 11 F C -0.259 175.648 175.800 0.177 0.000 1.121 11 F CA -1.397 56.656 58.000 0.088 0.000 0.997 11 F CB 1.452 40.294 39.000 -0.263 0.000 1.130 11 F HN 0.540 nan 8.300 nan 0.000 0.454 12 W N 6.969 128.424 121.300 0.258 0.000 2.283 12 W HA 0.565 5.263 4.660 0.063 0.000 0.317 12 W C -1.747 174.806 176.519 0.057 0.000 1.042 12 W CA -1.062 56.318 57.345 0.059 0.000 1.348 12 W CB 0.894 30.268 29.460 -0.142 0.000 1.216 12 W HN 0.398 nan 8.180 nan 0.000 0.404 13 L N 5.861 127.189 121.223 0.175 0.000 2.295 13 L HA 0.369 4.748 4.340 0.065 0.000 0.285 13 L C 0.182 177.133 176.870 0.135 0.000 1.035 13 L CA -0.729 54.213 54.840 0.171 0.000 0.806 13 L CB 1.704 43.793 42.059 0.051 0.000 1.214 13 L HN 0.232 nan 8.230 nan 0.000 0.426 14 Q N 1.417 121.323 119.800 0.177 0.000 2.325 14 Q HA 0.431 4.810 4.340 0.065 0.000 0.262 14 Q C 0.315 176.367 176.000 0.086 0.000 0.968 14 Q CA -0.319 55.571 55.803 0.145 0.000 0.877 14 Q CB 2.393 31.228 28.738 0.163 0.000 1.253 14 Q HN 0.831 nan 8.270 nan 0.000 0.448 15 G N 1.397 110.228 108.800 0.051 0.000 3.411 15 G HA2 0.007 4.006 3.960 0.065 0.000 0.186 15 G HA3 0.007 4.006 3.960 0.065 0.000 0.186 15 G C -0.281 174.644 174.900 0.040 0.000 1.766 15 G CA -0.352 44.762 45.100 0.025 0.000 0.971 15 G HN 0.564 nan 8.290 nan 0.000 0.590 16 Q N 1.100 120.918 119.800 0.030 0.000 3.004 16 Q HA 0.385 4.764 4.340 0.065 0.000 0.256 16 Q C 0.314 176.347 176.000 0.055 0.000 1.387 16 Q CA -0.387 55.440 55.803 0.040 0.000 0.962 16 Q CB 0.245 28.999 28.738 0.026 0.000 1.676 16 Q HN 0.421 nan 8.270 nan 0.000 0.568 17 G N -0.661 108.181 108.800 0.071 0.000 2.735 17 G HA2 0.349 4.348 3.960 0.065 0.000 0.301 17 G HA3 0.349 4.348 3.960 0.065 0.000 0.301 17 G C 0.126 175.078 174.900 0.086 0.000 1.279 17 G CA -0.604 44.550 45.100 0.090 0.000 1.019 17 G HN 0.612 nan 8.290 nan 0.000 0.497 18 C N -2.196 117.160 119.300 0.094 0.000 3.385 18 C HA 0.519 5.019 4.460 0.065 0.000 0.288 18 C C 1.380 176.417 174.990 0.078 0.000 1.429 18 C CA 0.632 59.696 59.018 0.077 0.000 1.778 18 C CB -0.806 26.978 27.740 0.073 0.000 2.503 18 C HN 0.997 nan 8.230 nan 0.000 0.646 19 T N 0.162 114.779 114.554 0.105 0.000 6.974 19 T HA -0.201 4.188 4.350 0.065 0.000 0.287 19 T C 1.312 176.072 174.700 0.099 0.000 2.146 19 T CA 1.648 63.811 62.100 0.106 0.000 3.451 19 T CB -1.952 66.955 68.868 0.066 0.000 1.630 19 T HN 0.956 nan 8.240 nan 0.000 1.173 20 G N -0.136 108.724 108.800 0.101 0.000 2.432 20 G HA2 -0.173 3.826 3.960 0.065 0.000 0.219 20 G HA3 -0.173 3.826 3.960 0.065 0.000 0.219 20 G C 1.690 176.665 174.900 0.125 0.000 1.135 20 G CA 1.335 46.489 45.100 0.090 0.000 0.767 20 G HN 0.726 nan 8.290 nan 0.000 0.550 21 C N 0.630 120.043 119.300 0.188 0.000 2.435 21 C HA 0.035 4.534 4.460 0.065 0.000 0.279 21 C C 3.315 178.489 174.990 0.308 0.000 1.321 21 C CA 1.050 60.227 59.018 0.265 0.000 1.752 21 C CB -0.794 27.129 27.740 0.306 0.000 1.959 21 C HN 0.388 nan 8.230 nan 0.000 0.500 22 S N 0.782 116.620 115.700 0.230 0.000 2.387 22 S HA -0.094 4.415 4.470 0.065 0.000 0.226 22 S C 1.928 176.496 174.600 -0.053 0.000 1.026 22 S CA 1.154 59.343 58.200 -0.018 0.000 0.972 22 S CB -0.219 62.901 63.200 -0.133 0.000 0.814 22 S HN 0.503 nan 8.310 nan 0.000 0.477 23 V N 1.034 120.944 119.914 -0.006 0.000 2.379 23 V HA -0.133 4.026 4.120 0.065 0.000 0.245 23 V C 2.634 178.720 176.094 -0.015 0.000 1.044 23 V CA 1.992 64.277 62.300 -0.026 0.000 1.036 23 V CB -0.978 30.839 31.823 -0.010 0.000 0.664 23 V HN 0.505 nan 8.190 nan 0.000 0.453 24 T N -0.128 114.441 114.554 0.024 0.000 2.788 24 T HA -0.181 4.208 4.350 0.065 0.000 0.268 24 T C 1.863 176.541 174.700 -0.036 0.000 1.044 24 T CA 1.748 63.855 62.100 0.013 0.000 1.139 24 T CB -0.241 68.668 68.868 0.068 0.000 0.867 24 T HN 0.272 nan 8.240 nan 0.000 0.454 25 L N 0.834 122.058 121.223 0.002 0.000 2.083 25 L HA 0.163 4.542 4.340 0.065 0.000 0.209 25 L C 2.125 178.961 176.870 -0.056 0.000 1.083 25 L CA 1.576 56.410 54.840 -0.009 0.000 0.752 25 L CB -0.669 41.425 42.059 0.058 0.000 0.899 25 L HN 0.324 nan 8.230 nan 0.000 0.433 26 L N -0.226 120.951 121.223 -0.076 0.000 2.353 26 L HA -0.145 4.234 4.340 0.065 0.000 0.220 26 L C 1.435 178.263 176.870 -0.070 0.000 1.133 26 L CA 0.460 55.248 54.840 -0.086 0.000 0.798 26 L CB -0.614 41.384 42.059 -0.101 0.000 0.922 26 L HN 0.363 nan 8.230 nan 0.000 0.445 27 N N -0.735 117.922 118.700 -0.071 0.000 2.398 27 N HA -0.030 4.749 4.740 0.065 0.000 0.188 27 N C 0.692 176.149 175.510 -0.090 0.000 1.122 27 N CA 0.139 53.143 53.050 -0.077 0.000 0.866 27 N CB 0.175 38.613 38.487 -0.080 0.000 0.970 27 N HN 0.056 nan 8.380 nan 0.000 0.462 28 S N 0.600 116.253 115.700 -0.079 0.000 2.537 28 S HA 0.077 4.586 4.470 0.065 0.000 0.286 28 S C 1.314 175.899 174.600 -0.026 0.000 1.299 28 S CA -0.436 57.730 58.200 -0.056 0.000 1.067 28 S CB 0.563 63.747 63.200 -0.027 0.000 0.864 28 S HN 0.148 nan 8.310 nan 0.000 0.494 29 V N 3.242 123.148 119.914 -0.014 0.000 3.542 29 V HA 0.324 4.483 4.120 0.065 0.000 0.296 29 V C 0.922 177.022 176.094 0.011 0.000 1.364 29 V CA -0.406 61.889 62.300 -0.009 0.000 1.118 29 V CB -1.016 30.789 31.823 -0.029 0.000 0.972 29 V HN 0.944 nan 8.190 nan 0.000 0.430 30 H N 3.934 122.976 119.070 -0.047 0.000 3.125 30 H HA 0.127 4.722 4.556 0.066 0.000 0.310 30 H C -1.377 173.932 175.328 -0.031 0.000 0.980 30 H CA -0.911 55.113 56.048 -0.040 0.000 1.422 30 H CB 1.851 31.588 29.762 -0.042 0.000 1.432 30 H HN 0.238 nan 8.280 nan 0.000 0.577 31 P HA -0.084 nan 4.420 nan 0.000 0.223 31 P C 1.020 178.406 177.300 0.142 0.000 1.144 31 P CA 0.790 63.898 63.100 0.015 0.000 0.783 31 P CB 0.406 32.063 31.700 -0.072 0.000 0.771 32 S N -1.042 114.907 115.700 0.415 0.000 2.548 32 S HA 0.091 4.600 4.470 0.065 0.000 0.215 32 S C 1.659 176.303 174.600 0.075 0.000 0.976 32 S CA -0.284 58.048 58.200 0.221 0.000 0.908 32 S CB -0.726 62.602 63.200 0.213 0.000 0.781 32 S HN 0.124 nan 8.310 nan 0.000 0.519 33 I N 1.905 122.522 120.570 0.077 0.000 2.179 33 I HA -0.211 3.998 4.170 0.065 0.000 0.242 33 I C 2.351 178.465 176.117 -0.006 0.000 1.088 33 I CA 1.336 62.632 61.300 -0.007 0.000 1.357 33 I CB -0.337 37.660 38.000 -0.006 0.000 1.051 33 I HN 0.291 nan 8.210 nan 0.000 0.409 34 A N 0.224 123.047 122.820 0.005 0.000 1.908 34 A HA -0.267 4.092 4.320 0.065 0.000 0.218 34 A C 1.934 179.517 177.584 -0.002 0.000 1.181 34 A CA 2.236 54.270 52.037 -0.004 0.000 0.627 34 A CB -0.898 18.100 19.000 -0.004 0.000 0.818 34 A HN 0.501 nan 8.150 nan 0.000 0.445 35 D N -0.355 120.049 120.400 0.005 0.000 2.123 35 D HA -0.110 4.569 4.640 0.065 0.000 0.196 35 D C 2.043 178.340 176.300 -0.005 0.000 0.992 35 D CA 1.314 55.317 54.000 0.004 0.000 0.833 35 D CB -0.481 40.327 40.800 0.013 0.000 0.954 35 D HN 0.193 nan 8.370 nan 0.000 0.455 36 V N 0.662 120.567 119.914 -0.015 0.000 2.233 36 V HA -0.239 3.920 4.120 0.065 0.000 0.247 36 V C 2.553 178.635 176.094 -0.018 0.000 1.050 36 V CA 1.415 63.697 62.300 -0.030 0.000 1.010 36 V CB -0.437 31.354 31.823 -0.054 0.000 0.637 36 V HN 0.203 nan 8.190 nan 0.000 0.444 37 L N -1.156 120.060 121.223 -0.012 0.000 2.240 37 L HA -0.035 4.344 4.340 0.065 0.000 0.211 37 L C 2.076 178.946 176.870 -0.001 0.000 1.106 37 L CA 0.973 55.812 54.840 -0.003 0.000 0.793 37 L CB -0.190 41.864 42.059 -0.008 0.000 0.927 37 L HN 0.303 nan 8.230 nan 0.000 0.446 38 L N -1.455 119.767 121.223 -0.003 0.000 2.408 38 L HA 0.026 4.405 4.340 0.065 0.000 0.215 38 L C 1.894 178.767 176.870 0.006 0.000 1.081 38 L CA 0.651 55.491 54.840 0.001 0.000 0.840 38 L CB 0.056 42.114 42.059 -0.002 0.000 1.002 38 L HN 0.147 nan 8.230 nan 0.000 0.468 39 K N -1.345 119.058 120.400 0.005 0.000 2.462 39 K HA 0.124 4.483 4.320 0.065 0.000 0.201 39 K C 1.775 178.380 176.600 0.009 0.000 1.268 39 K CA 0.097 56.390 56.287 0.010 0.000 0.933 39 K CB 0.727 33.233 32.500 0.010 0.000 1.162 39 K HN -0.121 nan 8.250 nan 0.000 0.527 40 V N 2.127 122.040 119.914 -0.002 0.000 2.300 40 V HA 0.004 4.163 4.120 0.065 0.000 0.241 40 V C 1.016 177.102 176.094 -0.013 0.000 1.034 40 V CA 1.076 63.370 62.300 -0.010 0.000 1.021 40 V CB -0.158 31.646 31.823 -0.030 0.000 0.662 40 V HN 0.242 nan 8.190 nan 0.000 0.458 41 I N -3.005 117.551 120.570 -0.022 0.000 3.133 41 I HA 0.658 4.867 4.170 0.065 0.000 0.311 41 I C -0.211 175.899 176.117 -0.012 0.000 1.072 41 I CA -0.665 60.621 61.300 -0.024 0.000 1.015 41 I CB 1.776 39.751 38.000 -0.042 0.000 1.233 41 I HN -0.133 nan 8.210 nan 0.000 0.473 42 S N 1.985 117.669 115.700 -0.026 0.000 2.640 42 S HA 0.511 5.020 4.470 0.065 0.000 0.320 42 S C -0.797 173.820 174.600 0.027 0.000 1.097 42 S CA -0.495 57.704 58.200 -0.001 0.000 1.092 42 S CB 0.432 63.621 63.200 -0.019 0.000 0.988 42 S HN 0.630 nan 8.310 nan 0.000 0.470 43 L N 5.904 127.171 121.223 0.074 0.000 2.448 43 L HA 0.350 4.729 4.340 0.065 0.000 0.278 43 L C 1.180 178.169 176.870 0.197 0.000 1.201 43 L CA 0.624 55.548 54.840 0.140 0.000 1.036 43 L CB -0.154 41.982 42.059 0.129 0.000 1.325 43 L HN 0.676 nan 8.230 nan 0.000 0.441 44 E N 3.347 123.705 120.200 0.263 0.000 2.230 44 E HA -0.003 4.386 4.350 0.065 0.000 0.192 44 E C -0.327 176.587 176.600 0.524 0.000 0.987 44 E CA 0.626 57.269 56.400 0.404 0.000 0.841 44 E CB 0.310 30.262 29.700 0.419 0.000 0.783 44 E HN 0.488 nan 8.360 nan 0.000 0.481 45 F N 1.072 121.238 119.950 0.359 0.000 2.562 45 F HA 0.323 4.880 4.527 0.050 0.000 0.319 45 F C -1.002 174.963 175.800 0.274 0.000 1.154 45 F CA -0.762 57.392 58.000 0.256 0.000 0.931 45 F CB 1.326 40.376 39.000 0.082 0.000 1.198 45 F HN -0.177 nan 8.300 nan 0.000 0.444 46 H N 8.179 127.064 119.070 -0.308 0.000 3.287 46 H HA 0.297 4.890 4.556 0.062 0.000 0.330 46 H C -2.473 172.577 175.328 -0.463 0.000 1.064 46 H CA -1.878 54.014 56.048 -0.260 0.000 1.544 46 H CB 2.495 32.145 29.762 -0.186 0.000 1.918 46 H HN 0.356 nan 8.280 nan 0.000 0.477 47 P HA -0.091 nan 4.420 nan 0.000 0.220 47 P C 1.118 178.395 177.300 -0.039 0.000 1.148 47 P CA 0.942 63.897 63.100 -0.241 0.000 0.803 47 P CB 0.338 31.950 31.700 -0.147 0.000 0.782 48 T N -0.279 114.350 114.554 0.124 0.000 2.904 48 T HA -0.036 4.353 4.350 0.065 0.000 0.267 48 T C 1.710 176.319 174.700 -0.151 0.000 1.059 48 T CA 1.721 63.807 62.100 -0.023 0.000 1.137 48 T CB -0.437 68.416 68.868 -0.024 0.000 0.879 48 T HN 0.120 nan 8.240 nan 0.000 0.467 49 V N -1.406 118.364 119.914 -0.241 0.000 3.548 49 V HA 0.459 4.618 4.120 0.065 0.000 0.279 49 V C 0.697 176.694 176.094 -0.162 0.000 1.446 49 V CA -0.645 61.502 62.300 -0.255 0.000 1.023 49 V CB -0.629 30.953 31.823 -0.400 0.000 0.820 49 V HN 0.473 nan 8.190 nan 0.000 0.438 50 M N 0.462 119.985 119.600 -0.128 0.000 2.241 50 M HA 0.717 5.236 4.480 0.065 0.000 0.335 50 M C 1.353 177.631 176.300 -0.037 0.000 1.122 50 M CA 0.549 55.805 55.300 -0.073 0.000 1.164 50 M CB 1.297 33.854 32.600 -0.072 0.000 1.459 50 M HN 0.032 nan 8.290 nan 0.000 0.461 51 A N 1.760 124.570 122.820 -0.016 0.000 1.898 51 A HA -0.015 4.344 4.320 0.065 0.000 0.216 51 A C 0.833 178.465 177.584 0.080 0.000 1.181 51 A CA 0.816 52.845 52.037 -0.013 0.000 0.620 51 A CB -0.462 18.492 19.000 -0.076 0.000 0.819 51 A HN 0.892 nan 8.150 nan 0.000 0.442 52 W N 0.835 122.095 121.300 -0.067 0.000 2.030 52 W HA 0.504 5.224 4.660 0.100 0.000 0.371 52 W C 0.302 176.812 176.519 -0.015 0.000 1.456 52 W CA -0.339 56.984 57.345 -0.038 0.000 1.570 52 W CB 0.468 29.916 29.460 -0.019 0.000 1.249 52 W HN 0.503 nan 8.180 nan 0.000 0.677 53 E N 0.582 120.923 120.200 0.235 0.000 2.433 53 E HA 0.528 4.917 4.350 0.065 0.000 0.278 53 E C 0.329 176.917 176.600 -0.021 0.000 0.976 53 E CA -0.320 56.127 56.400 0.078 0.000 0.793 53 E CB 1.336 31.104 29.700 0.115 0.000 1.311 53 E HN 0.653 nan 8.360 nan 0.000 0.460 54 G N 2.269 111.073 108.800 0.007 0.000 2.582 54 G HA2 -0.476 3.523 3.960 0.065 0.000 0.288 54 G HA3 -0.476 3.523 3.960 0.065 0.000 0.288 54 G C 0.829 175.658 174.900 -0.118 0.000 1.247 54 G CA 0.967 46.050 45.100 -0.029 0.000 0.972 54 G HN 0.986 nan 8.290 nan 0.000 0.557 55 E N -0.650 119.406 120.200 -0.240 0.000 2.204 55 E HA -0.202 4.187 4.350 0.065 0.000 0.195 55 E C 1.894 178.205 176.600 -0.481 0.000 0.990 55 E CA 1.723 57.921 56.400 -0.338 0.000 0.821 55 E CB -0.393 29.077 29.700 -0.383 0.000 0.750 55 E HN 0.760 nan 8.360 nan 0.000 0.477 56 H N 0.897 119.678 119.070 -0.482 0.000 2.353 56 H HA -0.048 4.487 4.556 -0.034 0.000 0.300 56 H C 2.260 177.158 175.328 -0.717 0.000 1.090 56 H CA 1.611 57.086 56.048 -0.955 0.000 1.327 56 H CB -0.257 28.371 29.762 -1.889 0.000 1.383 56 H HN 0.430 nan 8.280 nan 0.000 0.508 57 A N 1.678 124.330 122.820 -0.281 0.000 1.898 57 A HA -0.095 4.264 4.320 0.065 0.000 0.216 57 A C 2.542 180.258 177.584 0.220 0.000 1.181 57 A CA 0.992 53.100 52.037 0.118 0.000 0.620 57 A CB -0.412 18.709 19.000 0.203 0.000 0.819 57 A HN 0.162 nan 8.150 nan 0.000 0.442 58 I N -0.104 120.504 120.570 0.063 0.000 2.179 58 I HA -0.221 3.988 4.170 0.065 0.000 0.242 58 I C 2.461 178.510 176.117 -0.114 0.000 1.088 58 I CA 1.894 63.145 61.300 -0.082 0.000 1.357 58 I CB -1.360 36.589 38.000 -0.086 0.000 1.051 58 I HN 0.559 nan 8.210 nan 0.000 0.409 59 E N 0.163 120.298 120.200 -0.110 0.000 2.085 59 E HA -0.318 4.071 4.350 0.065 0.000 0.194 59 E C 2.267 178.864 176.600 -0.004 0.000 0.994 59 E CA 1.591 57.943 56.400 -0.079 0.000 0.801 59 E CB -0.128 29.504 29.700 -0.114 0.000 0.743 59 E HN 0.530 nan 8.360 nan 0.000 0.453 60 H N 0.425 119.476 119.070 -0.032 0.000 2.293 60 H HA -0.155 4.438 4.556 0.061 0.000 0.300 60 H C 2.180 177.504 175.328 -0.007 0.000 1.082 60 H CA 2.341 58.432 56.048 0.073 0.000 1.308 60 H CB -0.358 29.534 29.762 0.216 0.000 1.375 60 H HN 0.192 nan 8.280 nan 0.000 0.495 61 M N 0.197 119.610 119.600 -0.312 0.000 2.089 61 M HA -0.260 4.259 4.480 0.065 0.000 0.257 61 M C 2.309 178.217 176.300 -0.654 0.000 1.071 61 M CA 2.163 56.987 55.300 -0.793 0.000 1.096 61 M CB -0.089 31.814 32.600 -1.162 0.000 1.330 61 M HN 0.287 nan 8.290 nan 0.000 0.403 62 R N -0.104 120.223 120.500 -0.289 0.000 2.081 62 R HA -0.141 4.238 4.340 0.065 0.000 0.235 62 R C 2.449 178.725 176.300 -0.039 0.000 1.131 62 R CA 1.674 57.736 56.100 -0.063 0.000 0.960 62 R CB -0.456 29.829 30.300 -0.024 0.000 0.856 62 R HN 0.455 nan 8.270 nan 0.000 0.436 63 K N 0.650 121.026 120.400 -0.040 0.000 2.026 63 K HA -0.117 4.242 4.320 0.065 0.000 0.208 63 K C 1.999 178.645 176.600 0.077 0.000 1.048 63 K CA 1.386 57.693 56.287 0.034 0.000 0.929 63 K CB 0.011 32.557 32.500 0.077 0.000 0.713 63 K HN 0.019 nan 8.250 nan 0.000 0.439 64 V N 1.309 121.237 119.914 0.022 0.000 2.343 64 V HA -0.256 3.903 4.120 0.065 0.000 0.247 64 V C 2.418 178.720 176.094 0.346 0.000 1.051 64 V CA 1.955 64.376 62.300 0.203 0.000 1.036 64 V CB -0.706 31.192 31.823 0.126 0.000 0.654 64 V HN 0.426 nan 8.190 nan 0.000 0.451 65 A N 0.177 123.117 122.820 0.200 0.000 1.940 65 A HA -0.296 4.063 4.320 0.065 0.000 0.219 65 A C 2.203 179.993 177.584 0.343 0.000 1.176 65 A CA 2.299 54.451 52.037 0.192 0.000 0.631 65 A CB -0.470 18.560 19.000 0.051 0.000 0.814 65 A HN 0.640 nan 8.150 nan 0.000 0.446 66 E N 0.320 120.648 120.200 0.213 0.000 2.028 66 E HA -0.191 4.198 4.350 0.065 0.000 0.190 66 E C 2.018 178.712 176.600 0.158 0.000 0.984 66 E CA 1.829 58.326 56.400 0.161 0.000 0.800 66 E CB -0.303 29.451 29.700 0.090 0.000 0.758 66 E HN 0.582 nan 8.360 nan 0.000 0.448 67 K N -1.072 119.424 120.400 0.159 0.000 2.147 67 K HA -0.107 4.252 4.320 0.065 0.000 0.205 67 K C 0.440 176.998 176.600 -0.069 0.000 1.049 67 K CA 1.205 57.520 56.287 0.046 0.000 0.936 67 K CB -0.167 32.369 32.500 0.060 0.000 0.722 67 K HN 0.212 nan 8.250 nan 0.000 0.446 68 F N 1.657 121.717 119.950 0.183 0.000 2.850 68 F HA 0.267 4.832 4.527 0.064 0.000 0.306 68 F C -0.115 175.856 175.800 0.286 0.000 1.162 68 F CA -0.733 57.393 58.000 0.210 0.000 1.327 68 F CB 0.530 39.667 39.000 0.228 0.000 0.953 68 F HN -0.159 nan 8.300 nan 0.000 0.507 69 K N 0.602 121.215 120.400 0.355 0.000 2.504 69 K HA 0.187 4.546 4.320 0.065 0.000 0.278 69 K C 1.364 178.003 176.600 0.066 0.000 1.025 69 K CA 1.342 57.789 56.287 0.266 0.000 1.093 69 K CB 0.085 32.682 32.500 0.161 0.000 0.873 69 K HN 0.563 nan 8.250 nan 0.000 0.483 70 G N 3.762 112.488 108.800 -0.123 0.000 2.225 70 G HA2 -0.296 3.703 3.960 0.065 0.000 0.254 70 G HA3 -0.296 3.703 3.960 0.065 0.000 0.254 70 G C 0.635 175.372 174.900 -0.271 0.000 0.988 70 G CA 0.616 45.594 45.100 -0.204 0.000 0.625 70 G HN 0.700 nan 8.290 nan 0.000 0.527 71 K N -0.468 119.814 120.400 -0.196 0.000 2.402 71 K HA 0.336 4.695 4.320 0.065 0.000 0.203 71 K C 0.707 177.158 176.600 -0.249 0.000 1.077 71 K CA 0.070 56.279 56.287 -0.131 0.000 1.051 71 K CB 0.499 33.102 32.500 0.172 0.000 0.907 71 K HN 0.519 nan 8.250 nan 0.000 0.554 72 F N -0.315 119.488 119.950 -0.245 0.000 2.380 72 F HA 0.589 5.159 4.527 0.071 0.000 0.321 72 F C -0.246 175.199 175.800 -0.592 0.000 1.103 72 F CA -1.397 56.376 58.000 -0.378 0.000 1.067 72 F CB 0.300 39.066 39.000 -0.390 0.000 1.265 72 F HN -0.325 nan 8.300 nan 0.000 0.517 73 F N 1.438 121.409 119.950 0.035 0.000 2.508 73 F HA 0.572 5.137 4.527 0.064 0.000 0.325 73 F C -0.488 175.359 175.800 0.079 0.000 1.090 73 F CA -0.857 57.147 58.000 0.006 0.000 0.945 73 F CB 1.823 40.796 39.000 -0.045 0.000 1.156 73 F HN 0.315 nan 8.300 nan 0.000 0.463 74 L N 3.903 125.281 121.223 0.258 0.000 2.287 74 L HA 0.515 4.894 4.340 0.065 0.000 0.287 74 L C -0.820 176.076 176.870 0.043 0.000 1.022 74 L CA -0.912 54.044 54.840 0.193 0.000 0.814 74 L CB 1.541 43.730 42.059 0.217 0.000 1.217 74 L HN 0.311 nan 8.230 nan 0.000 0.420 75 V N 5.216 125.082 119.914 -0.081 0.000 2.383 75 V HA 0.346 4.505 4.120 0.065 0.000 0.275 75 V C 0.225 176.054 176.094 -0.441 0.000 1.036 75 V CA -0.420 61.646 62.300 -0.390 0.000 0.889 75 V CB 1.599 32.931 31.823 -0.818 0.000 0.985 75 V HN 0.398 nan 8.190 nan 0.000 0.459 76 I N 4.651 125.018 120.570 -0.338 0.000 2.404 76 I HA 0.510 4.719 4.170 0.065 0.000 0.293 76 I C 0.027 175.995 176.117 -0.249 0.000 0.992 76 I CA -0.484 60.678 61.300 -0.231 0.000 1.149 76 I CB 1.628 39.569 38.000 -0.099 0.000 1.315 76 I HN 0.717 nan 8.210 nan 0.000 0.446 77 E N 4.331 124.444 120.200 -0.146 0.000 2.199 77 E HA 0.606 4.995 4.350 0.065 0.000 0.265 77 E C -0.320 176.306 176.600 0.044 0.000 0.882 77 E CA -0.464 55.934 56.400 -0.003 0.000 0.759 77 E CB 1.794 31.618 29.700 0.206 0.000 1.148 77 E HN 0.886 nan 8.360 nan 0.000 0.412 78 G N 2.367 111.192 108.800 0.042 0.000 2.663 78 G HA2 -0.157 3.842 3.960 0.065 0.000 0.686 78 G HA3 -0.157 3.842 3.960 0.065 0.000 0.686 78 G C -0.280 174.627 174.900 0.011 0.000 1.246 78 G CA -0.421 44.704 45.100 0.042 0.000 0.795 78 G HN 0.797 nan 8.290 nan 0.000 0.627 79 S N -1.354 114.355 115.700 0.016 0.000 2.645 79 S HA 0.726 5.235 4.470 0.065 0.000 0.266 79 S C 0.214 174.794 174.600 -0.034 0.000 1.258 79 S CA -0.180 58.020 58.200 0.000 0.000 0.990 79 S CB 1.962 65.175 63.200 0.022 0.000 0.967 79 S HN 1.686 nan 8.310 nan 0.000 0.556 80 V N 2.726 122.598 119.914 -0.070 0.000 2.334 80 V HA 0.437 4.596 4.120 0.065 0.000 0.281 80 V C -2.384 173.662 176.094 -0.080 0.000 1.016 80 V CA -1.924 60.284 62.300 -0.153 0.000 0.832 80 V CB 0.917 32.492 31.823 -0.414 0.000 0.999 80 V HN 0.791 nan 8.190 nan 0.000 0.439 81 P HA 0.188 nan 4.420 nan 0.000 0.287 81 P C 0.595 177.939 177.300 0.074 0.000 1.294 81 P CA -0.094 63.031 63.100 0.043 0.000 0.776 81 P CB 1.820 33.575 31.700 0.092 0.000 0.889 82 V N 0.288 120.268 119.914 0.110 0.000 3.471 82 V HA 0.142 4.301 4.120 0.065 0.000 0.258 82 V C 0.787 176.968 176.094 0.146 0.000 1.192 82 V CA 0.465 62.851 62.300 0.144 0.000 1.116 82 V CB -0.803 31.137 31.823 0.195 0.000 0.792 82 V HN 0.225 nan 8.190 nan 0.000 0.459 83 E N 1.340 121.647 120.200 0.177 0.000 2.422 83 E HA 0.397 4.786 4.350 0.065 0.000 0.260 83 E C 1.021 177.725 176.600 0.174 0.000 1.108 83 E CA 0.931 57.450 56.400 0.199 0.000 0.943 83 E CB 0.479 30.347 29.700 0.281 0.000 0.961 83 E HN 0.942 nan 8.360 nan 0.000 0.443 84 A N 2.912 125.790 122.820 0.096 0.000 2.640 84 A HA -0.254 4.105 4.320 0.065 0.000 0.300 84 A C 0.492 178.051 177.584 -0.041 0.000 1.499 84 A CA 1.302 53.326 52.037 -0.023 0.000 0.759 84 A CB -1.875 17.007 19.000 -0.196 0.000 1.048 84 A HN 0.751 nan 8.150 nan 0.000 0.450 85 D N -2.590 117.818 120.400 0.013 0.000 2.751 85 D HA -0.050 4.629 4.640 0.065 0.000 0.233 85 D C 1.631 177.937 176.300 0.010 0.000 1.149 85 D CA 3.133 57.143 54.000 0.017 0.000 0.682 85 D CB -1.278 39.520 40.800 -0.002 0.000 1.068 85 D HN 2.463 nan 8.370 nan 0.000 0.429 86 G N -0.467 108.351 108.800 0.030 0.000 2.179 86 G HA2 -0.414 3.585 3.960 0.065 0.000 0.260 86 G HA3 -0.414 3.585 3.960 0.065 0.000 0.260 86 G C 1.092 175.984 174.900 -0.014 0.000 0.977 86 G CA 0.749 45.865 45.100 0.026 0.000 0.641 86 G HN 0.544 nan 8.290 nan 0.000 0.533 87 K N -0.854 119.492 120.400 -0.090 0.000 2.439 87 K HA 0.077 4.436 4.320 0.065 0.000 0.197 87 K C 1.485 177.979 176.600 -0.176 0.000 1.041 87 K CA 0.855 57.045 56.287 -0.163 0.000 0.970 87 K CB -0.111 32.242 32.500 -0.245 0.000 0.773 87 K HN 0.539 nan 8.250 nan 0.000 0.479 88 Y N -0.691 119.606 120.300 -0.005 0.000 2.632 88 Y HA -0.068 4.521 4.550 0.065 0.000 0.301 88 Y C 0.760 176.656 175.900 -0.006 0.000 1.172 88 Y CA -0.014 58.084 58.100 -0.003 0.000 1.328 88 Y CB 0.114 38.575 38.460 0.002 0.000 1.016 88 Y HN -0.007 nan 8.280 nan 0.000 0.529 89 C N 1.648 121.009 119.300 0.102 0.000 2.781 89 C HA 0.508 5.007 4.460 0.065 0.000 0.348 89 C C -1.064 173.936 174.990 0.017 0.000 1.051 89 C CA -1.105 57.947 59.018 0.057 0.000 1.347 89 C CB -1.163 26.603 27.740 0.043 0.000 1.846 89 C HN 0.075 nan 8.230 nan 0.000 0.473 90 I N 7.467 128.044 120.570 0.011 0.000 2.330 90 I HA 0.302 4.511 4.170 0.065 0.000 0.289 90 I C 0.930 177.054 176.117 0.012 0.000 1.001 90 I CA -0.150 61.146 61.300 -0.007 0.000 1.193 90 I CB 1.552 39.536 38.000 -0.026 0.000 1.345 90 I HN 0.767 nan 8.210 nan 0.000 0.461 91 I N 2.639 123.220 120.570 0.018 0.000 3.956 91 I HA 0.611 4.820 4.170 0.065 0.000 0.333 91 I C 0.661 176.814 176.117 0.061 0.000 1.302 91 I CA 0.069 61.399 61.300 0.051 0.000 1.122 91 I CB 0.547 38.586 38.000 0.064 0.000 1.013 91 I HN 0.538 nan 8.210 nan 0.000 0.405 92 G N 0.643 109.457 108.800 0.024 0.000 2.342 92 G HA2 0.415 4.414 3.960 0.065 0.000 0.297 92 G HA3 0.415 4.414 3.960 0.065 0.000 0.297 92 G C -2.073 172.816 174.900 -0.019 0.000 1.313 92 G CA -0.596 44.515 45.100 0.019 0.000 0.830 92 G HN 0.221 nan 8.290 nan 0.000 0.506 93 E N -1.042 119.139 120.200 -0.030 0.000 2.321 93 E HA 0.667 5.056 4.350 0.065 0.000 0.278 93 E C -0.896 175.658 176.600 -0.075 0.000 0.902 93 E CA -0.663 55.707 56.400 -0.050 0.000 0.758 93 E CB 2.075 31.743 29.700 -0.053 0.000 1.213 93 E HN 1.450 nan 8.360 nan 0.000 0.426 94 A N 3.156 125.939 122.820 -0.061 0.000 2.604 94 A HA 0.469 4.828 4.320 0.065 0.000 0.295 94 A C -0.605 176.937 177.584 -0.069 0.000 1.067 94 A CA -0.276 51.697 52.037 -0.108 0.000 0.683 94 A CB 0.910 19.848 19.000 -0.102 0.000 1.281 94 A HN 0.924 nan 8.150 nan 0.000 0.407 95 N N 2.071 120.689 118.700 -0.137 0.000 2.721 95 N HA -0.212 4.567 4.740 0.065 0.000 0.249 95 N C -0.135 175.400 175.510 0.041 0.000 1.072 95 N CA 0.955 53.961 53.050 -0.074 0.000 0.710 95 N CB -1.392 37.083 38.487 -0.020 0.000 0.993 95 N HN 0.859 nan 8.380 nan 0.000 0.547 96 H N -3.292 115.788 119.070 0.016 0.000 2.820 96 H HA -0.222 4.384 4.556 0.085 0.000 0.295 96 H C -0.163 175.214 175.328 0.081 0.000 1.187 96 H CA 1.592 57.657 56.048 0.028 0.000 1.144 96 H CB -1.783 27.989 29.762 0.017 0.000 1.354 96 H HN 0.770 nan 8.280 nan 0.000 0.395 97 H N 0.746 119.833 119.070 0.029 0.000 2.823 97 H HA 0.260 4.853 4.556 0.062 0.000 0.332 97 H C -0.184 175.138 175.328 -0.011 0.000 0.980 97 H CA -0.694 55.361 56.048 0.012 0.000 1.286 97 H CB 0.969 30.730 29.762 -0.001 0.000 1.541 97 H HN 0.270 nan 8.280 nan 0.000 0.521 98 E N 5.660 125.671 120.200 -0.315 0.000 2.414 98 E HA 0.044 4.433 4.350 0.065 0.000 0.263 98 E C -0.517 175.851 176.600 -0.387 0.000 1.000 98 E CA 0.109 56.346 56.400 -0.272 0.000 0.914 98 E CB 1.323 30.907 29.700 -0.194 0.000 0.948 98 E HN 0.539 nan 8.360 nan 0.000 0.444 99 I N 2.686 123.157 120.570 -0.164 0.000 2.354 99 I HA 0.046 4.255 4.170 0.065 0.000 0.286 99 I C 0.487 176.573 176.117 -0.052 0.000 1.007 99 I CA -0.570 60.683 61.300 -0.079 0.000 1.167 99 I CB 1.365 39.367 38.000 0.003 0.000 1.320 99 I HN 0.541 nan 8.210 nan 0.000 0.458 100 S N 4.970 120.640 115.700 -0.050 0.000 2.645 100 S HA 0.246 4.755 4.470 0.065 0.000 0.266 100 S C 0.951 175.541 174.600 -0.017 0.000 1.258 100 S CA -0.677 57.505 58.200 -0.031 0.000 0.990 100 S CB 1.285 64.467 63.200 -0.030 0.000 0.967 100 S HN 0.673 nan 8.310 nan 0.000 0.556 101 M N 1.594 121.175 119.600 -0.032 0.000 2.117 101 M HA -0.041 4.478 4.480 0.065 0.000 0.262 101 M C 1.751 177.968 176.300 -0.137 0.000 1.065 101 M CA 1.523 56.783 55.300 -0.066 0.000 1.114 101 M CB -1.205 31.345 32.600 -0.084 0.000 1.361 101 M HN 0.648 nan 8.290 nan 0.000 0.408 102 V N 0.954 120.778 119.914 -0.151 0.000 2.250 102 V HA -0.366 3.793 4.120 0.065 0.000 0.250 102 V C 2.045 178.180 176.094 0.068 0.000 1.060 102 V CA 2.379 64.607 62.300 -0.120 0.000 1.030 102 V CB -1.093 30.758 31.823 0.046 0.000 0.643 102 V HN 0.467 nan 8.190 nan 0.000 0.445 103 D N 0.201 120.637 120.400 0.060 0.000 2.097 103 D HA -0.134 4.545 4.640 0.065 0.000 0.195 103 D C 2.227 178.564 176.300 0.062 0.000 0.989 103 D CA 1.693 55.738 54.000 0.076 0.000 0.827 103 D CB -0.431 40.414 40.800 0.074 0.000 0.966 103 D HN 0.471 nan 8.370 nan 0.000 0.456 104 A N 0.940 123.801 122.820 0.069 0.000 1.902 104 A HA -0.127 4.232 4.320 0.065 0.000 0.217 104 A C 2.431 180.140 177.584 0.207 0.000 1.181 104 A CA 0.932 53.063 52.037 0.156 0.000 0.623 104 A CB -0.827 18.265 19.000 0.153 0.000 0.818 104 A HN 0.187 nan 8.150 nan 0.000 0.443 105 L N -0.755 120.551 121.223 0.139 0.000 2.056 105 L HA -0.178 4.201 4.340 0.065 0.000 0.207 105 L C 2.518 179.545 176.870 0.262 0.000 1.078 105 L CA 1.538 56.501 54.840 0.204 0.000 0.749 105 L CB -0.355 41.776 42.059 0.120 0.000 0.901 105 L HN 0.378 nan 8.230 nan 0.000 0.433 106 K N -0.376 120.177 120.400 0.254 0.000 2.211 106 K HA -0.213 4.146 4.320 0.065 0.000 0.203 106 K C 1.895 178.515 176.600 0.034 0.000 1.050 106 K CA 1.159 57.542 56.287 0.159 0.000 0.945 106 K CB 0.020 32.606 32.500 0.144 0.000 0.732 106 K HN 0.379 nan 8.250 nan 0.000 0.451 107 E N 0.119 120.285 120.200 -0.057 0.000 2.060 107 E HA -0.095 4.294 4.350 0.065 0.000 0.189 107 E C 1.409 177.821 176.600 -0.312 0.000 0.974 107 E CA 0.836 57.059 56.400 -0.294 0.000 0.808 107 E CB 0.091 29.435 29.700 -0.594 0.000 0.768 107 E HN 0.172 nan 8.360 nan 0.000 0.453 108 F N 0.251 120.270 119.950 0.115 0.000 2.446 108 F HA 0.272 4.835 4.527 0.060 0.000 0.292 108 F C 2.245 178.214 175.800 0.281 0.000 1.096 108 F CA 0.677 58.824 58.000 0.245 0.000 1.438 108 F CB -0.688 38.422 39.000 0.183 0.000 1.107 108 F HN 0.140 nan 8.300 nan 0.000 0.546 109 G N 1.680 110.670 108.800 0.316 0.000 2.529 109 G HA2 -0.253 3.746 3.960 0.065 0.000 0.219 109 G HA3 -0.253 3.746 3.960 0.065 0.000 0.219 109 G C -0.689 174.279 174.900 0.114 0.000 1.177 109 G CA 0.992 46.218 45.100 0.209 0.000 0.773 109 G HN 0.227 nan 8.290 nan 0.000 0.573 110 P HA -0.005 nan 4.420 nan 0.000 0.222 110 P C 0.830 178.124 177.300 -0.011 0.000 1.147 110 P CA 1.117 64.232 63.100 0.025 0.000 0.790 110 P CB -0.066 31.644 31.700 0.018 0.000 0.780 111 N N -1.461 117.256 118.700 0.029 0.000 2.205 111 N HA 0.222 5.001 4.740 0.065 0.000 0.201 111 N C 0.255 175.406 175.510 -0.599 0.000 1.128 111 N CA -0.317 52.689 53.050 -0.073 0.000 0.867 111 N CB 0.237 38.844 38.487 0.199 0.000 0.996 111 N HN 0.028 nan 8.380 nan 0.000 0.503 112 A N 0.508 122.933 122.820 -0.658 0.000 2.351 112 A HA 0.641 5.000 4.320 0.065 0.000 0.257 112 A C 1.327 178.521 177.584 -0.650 0.000 1.087 112 A CA -0.233 51.178 52.037 -1.043 0.000 0.798 112 A CB 0.448 19.211 19.000 -0.395 0.000 1.033 112 A HN 0.237 nan 8.150 nan 0.000 0.488 113 A N 1.182 123.535 122.820 -0.779 0.000 1.898 113 A HA 0.449 4.808 4.320 0.065 0.000 0.216 113 A C 1.176 178.559 177.584 -0.334 0.000 1.181 113 A CA 1.967 53.656 52.037 -0.581 0.000 0.620 113 A CB -0.406 18.079 19.000 -0.859 0.000 0.819 113 A HN 2.348 nan 8.150 nan 0.000 0.442 114 A N -2.596 120.053 122.820 -0.285 0.000 2.586 114 A HA 0.574 4.933 4.320 0.065 0.000 0.290 114 A C -1.470 176.160 177.584 0.076 0.000 1.086 114 A CA -0.264 51.774 52.037 0.003 0.000 0.665 114 A CB 0.676 19.786 19.000 0.183 0.000 1.279 114 A HN 0.564 nan 8.150 nan 0.000 0.423 115 V N 0.744 120.706 119.914 0.079 0.000 2.487 115 V HA 0.499 4.658 4.120 0.065 0.000 0.298 115 V C -1.154 174.963 176.094 0.038 0.000 1.028 115 V CA -0.322 62.017 62.300 0.065 0.000 0.860 115 V CB 1.237 33.088 31.823 0.047 0.000 0.991 115 V HN 0.644 nan 8.190 nan 0.000 0.427 116 L N 4.492 125.715 121.223 0.001 0.000 2.262 116 L HA 0.680 5.059 4.340 0.065 0.000 0.288 116 L C 0.682 177.485 176.870 -0.112 0.000 1.035 116 L CA -0.055 54.753 54.840 -0.053 0.000 0.820 116 L CB 1.343 43.351 42.059 -0.085 0.000 1.204 116 L HN 0.741 nan 8.230 nan 0.000 0.424 117 A N 4.474 127.237 122.820 -0.095 0.000 2.415 117 A HA 0.583 4.942 4.320 0.065 0.000 0.309 117 A C -0.125 177.383 177.584 -0.127 0.000 1.356 117 A CA -0.385 51.579 52.037 -0.121 0.000 0.998 117 A CB -0.043 18.886 19.000 -0.119 0.000 1.145 117 A HN 0.422 nan 8.150 nan 0.000 0.545 118 V N 2.616 122.447 119.914 -0.137 0.000 2.439 118 V HA 0.728 4.887 4.120 0.065 0.000 0.282 118 V C 0.852 176.944 176.094 -0.003 0.000 1.039 118 V CA 0.784 63.043 62.300 -0.067 0.000 0.913 118 V CB 0.531 32.281 31.823 -0.123 0.000 0.983 118 V HN 1.831 nan 8.190 nan 0.000 0.460 119 G N 3.805 112.640 108.800 0.059 0.000 2.705 119 G HA2 -0.161 3.838 3.960 0.065 0.000 0.686 119 G HA3 -0.161 3.838 3.960 0.065 0.000 0.686 119 G C 0.337 175.258 174.900 0.036 0.000 1.285 119 G CA -0.210 44.948 45.100 0.096 0.000 0.800 119 G HN 0.727 nan 8.290 nan 0.000 0.611 120 T N 0.618 115.237 114.554 0.108 0.000 2.833 120 T HA -0.178 4.212 4.350 0.065 0.000 0.269 120 T C 2.648 177.422 174.700 0.123 0.000 1.054 120 T CA 2.275 64.460 62.100 0.143 0.000 1.135 120 T CB -0.345 68.707 68.868 0.307 0.000 0.869 120 T HN 0.758 nan 8.240 nan 0.000 0.466 121 C N 1.732 121.105 119.300 0.121 0.000 2.413 121 C HA -0.036 4.463 4.460 0.065 0.000 0.278 121 C C 3.207 178.214 174.990 0.029 0.000 1.224 121 C CA 0.566 59.638 59.018 0.090 0.000 1.732 121 C CB -1.456 26.336 27.740 0.086 0.000 2.050 121 C HN 0.651 nan 8.230 nan 0.000 0.463 122 A N 0.320 123.132 122.820 -0.013 0.000 1.930 122 A HA 0.123 4.482 4.320 0.065 0.000 0.217 122 A C 2.333 179.844 177.584 -0.123 0.000 1.175 122 A CA 2.071 54.075 52.037 -0.055 0.000 0.627 122 A CB -0.843 18.114 19.000 -0.072 0.000 0.815 122 A HN 0.603 nan 8.150 nan 0.000 0.443 123 A N -2.030 120.636 122.820 -0.257 0.000 1.898 123 A HA 0.105 4.465 4.320 0.065 0.000 0.216 123 A C 1.644 178.895 177.584 -0.554 0.000 1.181 123 A CA 1.672 53.340 52.037 -0.616 0.000 0.620 123 A CB -0.353 17.972 19.000 -1.125 0.000 0.819 123 A HN 0.611 nan 8.150 nan 0.000 0.442 124 Y N -3.227 117.104 120.300 0.051 0.000 2.666 124 Y HA 0.419 5.009 4.550 0.066 0.000 0.260 124 Y C 1.639 177.576 175.900 0.062 0.000 1.089 124 Y CA -0.240 57.893 58.100 0.055 0.000 1.246 124 Y CB 0.441 38.939 38.460 0.064 0.000 1.353 124 Y HN 0.455 nan 8.280 nan 0.000 0.558 125 G N -0.312 108.590 108.800 0.170 0.000 2.493 125 G HA2 -0.014 3.985 3.960 0.065 0.000 0.206 125 G HA3 -0.014 3.985 3.960 0.065 0.000 0.206 125 G C 1.102 176.077 174.900 0.126 0.000 1.109 125 G CA 0.191 45.365 45.100 0.125 0.000 0.689 125 G HN 1.051 nan 8.290 nan 0.000 0.516 126 G N 0.526 109.438 108.800 0.185 0.000 2.578 126 G HA2 -0.232 3.767 3.960 0.065 0.000 0.284 126 G HA3 -0.232 3.767 3.960 0.065 0.000 0.284 126 G C 1.179 176.137 174.900 0.096 0.000 1.283 126 G CA 0.928 46.153 45.100 0.208 0.000 0.944 126 G HN 1.298 nan 8.290 nan 0.000 0.558 127 I N 1.704 122.325 120.570 0.086 0.000 2.208 127 I HA -0.137 4.073 4.170 0.065 0.000 0.245 127 I C 0.036 176.158 176.117 0.008 0.000 1.097 127 I CA 2.053 63.359 61.300 0.009 0.000 1.363 127 I CB -1.334 36.686 38.000 0.034 0.000 1.051 127 I HN 0.298 nan 8.210 nan 0.000 0.413 128 P HA -0.102 nan 4.420 nan 0.000 0.225 128 P C 1.041 178.335 177.300 -0.011 0.000 1.148 128 P CA 1.204 64.305 63.100 0.002 0.000 0.779 128 P CB 0.032 31.739 31.700 0.011 0.000 0.780 129 A N -1.241 121.584 122.820 0.009 0.000 2.275 129 A HA 0.481 4.840 4.320 0.065 0.000 0.212 129 A C 1.252 178.831 177.584 -0.008 0.000 1.201 129 A CA 0.181 52.222 52.037 0.007 0.000 0.843 129 A CB -0.680 18.343 19.000 0.037 0.000 0.873 129 A HN 0.215 nan 8.150 nan 0.000 0.492 130 A N 0.161 122.966 122.820 -0.025 0.000 2.327 130 A HA 0.440 4.799 4.320 0.065 0.000 0.255 130 A C 0.358 177.914 177.584 -0.047 0.000 1.099 130 A CA -0.193 51.816 52.037 -0.047 0.000 0.801 130 A CB -0.064 18.887 19.000 -0.081 0.000 1.062 130 A HN 0.394 nan 8.150 nan 0.000 0.496 131 E N -0.540 119.627 120.200 -0.055 0.000 2.502 131 E HA 0.343 4.732 4.350 0.065 0.000 0.261 131 E C 1.188 177.761 176.600 -0.046 0.000 0.974 131 E CA 1.731 58.102 56.400 -0.047 0.000 0.936 131 E CB -0.048 29.620 29.700 -0.053 0.000 0.926 131 E HN 1.676 nan 8.360 nan 0.000 0.459 132 G N 2.889 111.666 108.800 -0.038 0.000 2.217 132 G HA2 -0.296 3.703 3.960 0.065 0.000 0.246 132 G HA3 -0.296 3.703 3.960 0.065 0.000 0.246 132 G C 0.259 175.133 174.900 -0.043 0.000 0.990 132 G CA 0.413 45.491 45.100 -0.037 0.000 0.627 132 G HN 1.056 nan 8.290 nan 0.000 0.522 133 S N -0.304 115.366 115.700 -0.050 0.000 2.614 133 S HA 0.677 5.186 4.470 0.065 0.000 0.265 133 S C 0.497 175.050 174.600 -0.079 0.000 1.303 133 S CA 0.457 58.615 58.200 -0.070 0.000 1.000 133 S CB 1.693 64.854 63.200 -0.066 0.000 0.935 133 S HN 0.450 nan 8.310 nan 0.000 0.551 134 E N -0.591 119.531 120.200 -0.131 0.000 2.743 134 E HA 0.072 4.461 4.350 0.065 0.000 0.222 134 E C 0.386 176.865 176.600 -0.201 0.000 0.959 134 E CA 0.337 56.663 56.400 -0.125 0.000 1.198 134 E CB 0.571 30.209 29.700 -0.103 0.000 1.100 134 E HN 0.874 nan 8.360 nan 0.000 0.518 135 T N -2.264 112.127 114.554 -0.272 0.000 3.069 135 T HA 0.264 4.653 4.350 0.065 0.000 0.252 135 T C 1.520 176.185 174.700 -0.057 0.000 1.053 135 T CA 0.364 62.244 62.100 -0.367 0.000 0.964 135 T CB 0.493 69.054 68.868 -0.511 0.000 1.005 135 T HN 0.200 nan 8.240 nan 0.000 0.532 136 G N 1.635 110.424 108.800 -0.018 0.000 2.221 136 G HA2 -0.052 3.947 3.960 0.065 0.000 0.265 136 G HA3 -0.052 3.947 3.960 0.065 0.000 0.265 136 G C 0.293 175.217 174.900 0.040 0.000 1.041 136 G CA -0.122 45.001 45.100 0.037 0.000 0.807 136 G HN 1.244 nan 8.290 nan 0.000 0.502 137 A N -0.059 122.766 122.820 0.009 0.000 2.520 137 A HA 0.595 4.954 4.320 0.065 0.000 0.245 137 A C 0.785 178.395 177.584 0.045 0.000 1.072 137 A CA 1.414 53.461 52.037 0.017 0.000 0.761 137 A CB 0.343 19.344 19.000 0.001 0.000 1.004 137 A HN 0.942 nan 8.150 nan 0.000 0.499 138 T N 1.766 116.354 114.554 0.055 0.000 2.893 138 T HA 0.608 4.997 4.350 0.065 0.000 0.293 138 T C 0.232 174.982 174.700 0.084 0.000 1.027 138 T CA 0.268 62.424 62.100 0.094 0.000 0.988 138 T CB 1.656 70.622 68.868 0.164 0.000 1.043 138 T HN 1.207 nan 8.240 nan 0.000 0.461 139 A N 2.348 125.228 122.820 0.101 0.000 2.498 139 A HA 0.372 4.731 4.320 0.065 0.000 0.239 139 A C 1.673 179.316 177.584 0.099 0.000 1.068 139 A CA -0.345 51.742 52.037 0.082 0.000 0.766 139 A CB -0.113 18.950 19.000 0.106 0.000 1.003 139 A HN 0.790 nan 8.150 nan 0.000 0.497 140 V N 2.826 122.773 119.914 0.054 0.000 2.231 140 V HA -0.331 3.828 4.120 0.065 0.000 0.250 140 V C 2.937 179.113 176.094 0.136 0.000 1.058 140 V CA 3.056 65.408 62.300 0.086 0.000 1.022 140 V CB -1.181 30.656 31.823 0.023 0.000 0.640 140 V HN 1.197 nan 8.190 nan 0.000 0.445 141 S N -0.100 115.648 115.700 0.080 0.000 2.382 141 S HA -0.307 4.202 4.470 0.065 0.000 0.228 141 S C 2.020 176.671 174.600 0.086 0.000 1.027 141 S CA 1.970 60.215 58.200 0.075 0.000 0.991 141 S CB -0.451 62.779 63.200 0.050 0.000 0.823 141 S HN 0.654 nan 8.310 nan 0.000 0.469 142 K N 0.154 120.617 120.400 0.105 0.000 2.025 142 K HA -0.071 4.288 4.320 0.065 0.000 0.207 142 K C 1.974 178.630 176.600 0.093 0.000 1.049 142 K CA 1.341 57.684 56.287 0.092 0.000 0.933 142 K CB -0.430 32.133 32.500 0.105 0.000 0.714 142 K HN 0.391 nan 8.250 nan 0.000 0.438 143 F N 1.762 121.728 119.950 0.028 0.000 2.095 143 F HA -0.204 4.364 4.527 0.067 0.000 0.298 143 F C 1.672 177.486 175.800 0.024 0.000 1.104 143 F CA 1.523 59.539 58.000 0.028 0.000 1.232 143 F CB -0.202 38.816 39.000 0.031 0.000 0.987 143 F HN -0.019 nan 8.300 nan 0.000 0.475 144 L N -0.214 121.057 121.223 0.080 0.000 2.017 144 L HA -0.132 4.247 4.340 0.065 0.000 0.208 144 L C 2.837 179.646 176.870 -0.101 0.000 1.073 144 L CA 1.340 56.174 54.840 -0.009 0.000 0.745 144 L CB -1.644 40.476 42.059 0.101 0.000 0.894 144 L HN 0.352 nan 8.230 nan 0.000 0.432 145 G N -0.310 108.457 108.800 -0.054 0.000 2.446 145 G HA2 -0.277 3.722 3.960 0.065 0.000 0.217 145 G HA3 -0.277 3.722 3.960 0.065 0.000 0.217 145 G C 1.117 175.956 174.900 -0.102 0.000 1.168 145 G CA 0.931 45.997 45.100 -0.058 0.000 0.771 145 G HN 0.295 nan 8.290 nan 0.000 0.551 146 D N 0.609 120.923 120.400 -0.142 0.000 2.221 146 D HA -0.062 4.617 4.640 0.065 0.000 0.204 146 D C 1.733 177.904 176.300 -0.215 0.000 0.982 146 D CA 0.664 54.568 54.000 -0.161 0.000 0.857 146 D CB -0.097 40.603 40.800 -0.166 0.000 0.934 146 D HN 0.271 nan 8.370 nan 0.000 0.475 147 N N -0.367 118.143 118.700 -0.316 0.000 2.235 147 N HA 0.122 4.901 4.740 0.065 0.000 0.209 147 N C 0.746 176.159 175.510 -0.162 0.000 1.122 147 N CA 0.411 53.287 53.050 -0.289 0.000 0.845 147 N CB 1.234 39.431 38.487 -0.484 0.000 1.004 147 N HN 0.097 nan 8.380 nan 0.000 0.499 148 G N 1.608 110.336 108.800 -0.121 0.000 2.273 148 G HA2 -0.273 3.726 3.960 0.065 0.000 0.280 148 G HA3 -0.273 3.726 3.960 0.065 0.000 0.280 148 G C -0.114 174.751 174.900 -0.058 0.000 1.047 148 G CA 0.008 45.064 45.100 -0.074 0.000 0.869 148 G HN 0.341 nan 8.290 nan 0.000 0.502 149 I N -0.154 120.381 120.570 -0.059 0.000 2.355 149 I HA 0.330 4.539 4.170 0.065 0.000 0.288 149 I C 0.969 177.075 176.117 -0.017 0.000 0.999 149 I CA -0.847 60.436 61.300 -0.029 0.000 1.163 149 I CB 1.545 39.541 38.000 -0.007 0.000 1.316 149 I HN -0.171 nan 8.210 nan 0.000 0.454 150 K N 3.329 123.719 120.400 -0.017 0.000 2.387 150 K HA 0.174 4.533 4.320 0.065 0.000 0.198 150 K C 0.218 176.811 176.600 -0.012 0.000 1.022 150 K CA 0.043 56.322 56.287 -0.014 0.000 1.128 150 K CB 0.055 32.545 32.500 -0.017 0.000 0.853 150 K HN 0.529 nan 8.250 nan 0.000 0.523 151 T N 4.102 118.649 114.554 -0.012 0.000 2.933 151 T HA 0.047 4.436 4.350 0.065 0.000 0.306 151 T C -2.374 172.324 174.700 -0.004 0.000 1.045 151 T CA -0.633 61.455 62.100 -0.020 0.000 1.143 151 T CB 0.437 69.294 68.868 -0.019 0.000 1.003 151 T HN 0.038 nan 8.240 nan 0.000 0.540 152 P HA 0.377 nan 4.420 nan 0.000 0.275 152 P C -1.066 176.247 177.300 0.022 0.000 1.227 152 P CA -0.452 62.654 63.100 0.011 0.000 0.781 152 P CB 0.589 32.298 31.700 0.015 0.000 0.906 153 V N 3.472 123.401 119.914 0.024 0.000 2.540 153 V HA 0.371 4.530 4.120 0.065 0.000 0.302 153 V C -0.222 175.882 176.094 0.017 0.000 1.035 153 V CA -0.787 61.526 62.300 0.022 0.000 0.873 153 V CB 2.313 34.147 31.823 0.018 0.000 0.992 153 V HN 0.337 nan 8.190 nan 0.000 0.428 154 V N 5.312 125.234 119.914 0.014 0.000 2.459 154 V HA 0.577 4.736 4.120 0.065 0.000 0.295 154 V C -0.369 175.707 176.094 -0.029 0.000 1.029 154 V CA -0.547 61.758 62.300 0.008 0.000 0.874 154 V CB 1.867 33.711 31.823 0.035 0.000 0.985 154 V HN 0.922 nan 8.190 nan 0.000 0.438 155 N N 6.813 125.476 118.700 -0.062 0.000 2.434 155 N HA 0.453 5.232 4.740 0.065 0.000 0.272 155 N C -0.561 174.873 175.510 -0.127 0.000 1.040 155 N CA -0.060 52.901 53.050 -0.150 0.000 0.956 155 N CB 1.572 39.903 38.487 -0.260 0.000 1.108 155 N HN 0.637 nan 8.380 nan 0.000 0.481 156 I N 3.481 123.999 120.570 -0.086 0.000 2.557 156 I HA 0.262 4.471 4.170 0.065 0.000 0.277 156 I C -2.143 174.015 176.117 0.068 0.000 1.106 156 I CA -1.622 59.709 61.300 0.050 0.000 1.180 156 I CB 1.074 39.166 38.000 0.153 0.000 1.392 156 I HN 0.170 nan 8.210 nan 0.000 0.506 157 P HA 0.633 nan 4.420 nan 0.000 0.306 157 P C 0.010 177.523 177.300 0.354 0.000 1.309 157 P CA -0.261 62.848 63.100 0.014 0.000 0.759 157 P CB 1.660 33.309 31.700 -0.085 0.000 1.314 158 G N -2.306 106.694 108.800 0.334 0.000 2.465 158 G HA2 0.077 4.076 3.960 0.065 0.000 0.681 158 G HA3 0.077 4.076 3.960 0.065 0.000 0.681 158 G C -1.513 173.536 174.900 0.249 0.000 1.340 158 G CA -0.470 44.904 45.100 0.457 0.000 0.884 158 G HN 0.692 nan 8.290 nan 0.000 0.650 159 C N 4.243 123.616 119.300 0.121 0.000 3.328 159 C HA 0.702 5.201 4.460 0.065 0.000 0.230 159 C C -1.361 173.637 174.990 0.014 0.000 1.232 159 C CA -0.921 58.139 59.018 0.071 0.000 1.431 159 C CB -0.746 27.022 27.740 0.047 0.000 1.818 159 C HN 0.831 nan 8.230 nan 0.000 0.484 160 P HA 0.527 nan 4.420 nan 0.000 0.280 160 P C -2.948 174.547 177.300 0.325 0.000 1.272 160 P CA -1.504 61.702 63.100 0.177 0.000 0.819 160 P CB 0.358 32.151 31.700 0.155 0.000 1.122 161 P HA 0.015 nan 4.420 nan 0.000 0.270 161 P C 0.137 177.389 177.300 -0.081 0.000 1.223 161 P CA 0.263 63.591 63.100 0.380 0.000 0.785 161 P CB 0.059 32.012 31.700 0.422 0.000 0.923 162 H N 4.569 122.882 119.070 -1.262 0.000 2.848 162 H HA 0.016 4.611 4.556 0.065 0.000 0.341 162 H C -1.256 173.543 175.328 -0.882 0.000 1.060 162 H CA -1.235 53.764 56.048 -1.747 0.000 1.444 162 H CB 0.546 28.642 29.762 -2.776 0.000 1.446 162 H HN 0.273 nan 8.280 nan 0.000 0.583 163 P HA -0.150 nan 4.420 nan 0.000 0.219 163 P C 0.643 177.862 177.300 -0.134 0.000 1.146 163 P CA 1.104 64.054 63.100 -0.250 0.000 0.808 163 P CB 0.473 32.024 31.700 -0.248 0.000 0.779 164 D N -1.612 118.774 120.400 -0.024 0.000 2.269 164 D HA -0.098 4.581 4.640 0.065 0.000 0.208 164 D C 1.781 177.857 176.300 -0.373 0.000 0.963 164 D CA 0.640 54.556 54.000 -0.139 0.000 0.864 164 D CB -0.588 40.068 40.800 -0.239 0.000 0.936 164 D HN 0.216 nan 8.370 nan 0.000 0.505 165 W N 0.808 121.748 121.300 -0.600 0.000 2.418 165 W HA 0.101 4.800 4.660 0.065 0.000 0.292 165 W C 2.120 178.309 176.519 -0.549 0.000 1.213 165 W CA -0.083 56.680 57.345 -0.970 0.000 1.283 165 W CB -1.090 28.076 29.460 -0.490 0.000 1.119 165 W HN 0.026 nan 8.180 nan 0.000 0.542 166 I N -0.287 120.251 120.570 -0.053 0.000 2.162 166 I HA -0.259 3.950 4.170 0.065 0.000 0.238 166 I C 2.261 178.330 176.117 -0.080 0.000 1.076 166 I CA 1.174 62.468 61.300 -0.011 0.000 1.353 166 I CB -1.109 36.920 38.000 0.049 0.000 1.063 166 I HN -0.320 nan 8.210 nan 0.000 0.408 167 V N 1.184 121.013 119.914 -0.141 0.000 2.343 167 V HA -0.211 3.948 4.120 0.065 0.000 0.247 167 V C 2.611 178.551 176.094 -0.256 0.000 1.051 167 V CA 2.103 64.251 62.300 -0.253 0.000 1.036 167 V CB -1.662 29.911 31.823 -0.417 0.000 0.654 167 V HN 0.605 nan 8.190 nan 0.000 0.451 168 G N -0.101 108.584 108.800 -0.191 0.000 2.469 168 G HA2 -0.279 3.720 3.960 0.065 0.000 0.219 168 G HA3 -0.279 3.720 3.960 0.065 0.000 0.219 168 G C 1.682 176.730 174.900 0.248 0.000 1.150 168 G CA 1.729 46.873 45.100 0.073 0.000 0.763 168 G HN 0.481 nan 8.290 nan 0.000 0.561 169 T N 0.548 115.199 114.554 0.161 0.000 2.904 169 T HA -0.043 4.346 4.350 0.065 0.000 0.267 169 T C 2.548 177.292 174.700 0.073 0.000 1.059 169 T CA 0.986 63.222 62.100 0.227 0.000 1.137 169 T CB -0.122 68.868 68.868 0.203 0.000 0.879 169 T HN 0.076 nan 8.240 nan 0.000 0.467 170 V N 1.262 121.169 119.914 -0.012 0.000 2.295 170 V HA -0.143 4.016 4.120 0.065 0.000 0.246 170 V C 2.645 178.704 176.094 -0.059 0.000 1.049 170 V CA 1.337 63.590 62.300 -0.079 0.000 1.024 170 V CB -0.661 31.092 31.823 -0.117 0.000 0.648 170 V HN 0.310 nan 8.190 nan 0.000 0.447 171 V N 0.857 120.750 119.914 -0.035 0.000 2.295 171 V HA -0.227 3.932 4.120 0.065 0.000 0.246 171 V C 2.436 178.547 176.094 0.029 0.000 1.049 171 V CA 2.299 64.597 62.300 -0.003 0.000 1.024 171 V CB -0.743 31.098 31.823 0.030 0.000 0.648 171 V HN 0.670 nan 8.190 nan 0.000 0.447 172 L N 0.660 121.923 121.223 0.067 0.000 2.093 172 L HA 0.095 4.474 4.340 0.065 0.000 0.208 172 L C 2.397 179.283 176.870 0.027 0.000 1.085 172 L CA 2.263 57.134 54.840 0.052 0.000 0.755 172 L CB -1.370 40.725 42.059 0.060 0.000 0.904 172 L HN 0.088 nan 8.230 nan 0.000 0.435 173 A N 0.394 123.225 122.820 0.017 0.000 1.902 173 A HA -0.154 4.205 4.320 0.065 0.000 0.217 173 A C 2.313 179.884 177.584 -0.021 0.000 1.181 173 A CA 1.977 54.010 52.037 -0.006 0.000 0.623 173 A CB -1.015 17.963 19.000 -0.036 0.000 0.818 173 A HN 0.522 nan 8.150 nan 0.000 0.443 174 L N 0.084 121.284 121.223 -0.039 0.000 2.017 174 L HA -0.184 4.195 4.340 0.065 0.000 0.208 174 L C 1.701 178.569 176.870 -0.004 0.000 1.073 174 L CA 2.575 57.394 54.840 -0.034 0.000 0.745 174 L CB -0.585 41.449 42.059 -0.041 0.000 0.894 174 L HN 0.346 nan 8.230 nan 0.000 0.432 175 D N -0.006 120.397 120.400 0.004 0.000 2.117 175 D HA -0.163 4.516 4.640 0.065 0.000 0.197 175 D C 2.193 178.500 176.300 0.012 0.000 0.987 175 D CA 1.546 55.553 54.000 0.011 0.000 0.829 175 D CB -0.231 40.578 40.800 0.014 0.000 0.961 175 D HN 0.522 nan 8.370 nan 0.000 0.460 176 A N 0.565 123.393 122.820 0.013 0.000 1.972 176 A HA -0.124 4.235 4.320 0.065 0.000 0.219 176 A C 2.333 179.930 177.584 0.023 0.000 1.169 176 A CA 0.882 52.929 52.037 0.017 0.000 0.635 176 A CB -0.538 18.473 19.000 0.018 0.000 0.810 176 A HN 0.207 nan 8.150 nan 0.000 0.446 177 I N -1.163 119.423 120.570 0.026 0.000 2.480 177 I HA -0.137 4.072 4.170 0.065 0.000 0.251 177 I C 2.292 178.429 176.117 0.033 0.000 1.124 177 I CA 0.807 62.130 61.300 0.038 0.000 1.444 177 I CB -0.189 37.843 38.000 0.054 0.000 1.098 177 I HN 0.217 nan 8.210 nan 0.000 0.428 178 K N 1.004 121.420 120.400 0.026 0.000 2.147 178 K HA -0.228 4.131 4.320 0.065 0.000 0.205 178 K C 2.095 178.707 176.600 0.020 0.000 1.049 178 K CA 1.271 57.572 56.287 0.023 0.000 0.936 178 K CB -0.103 32.409 32.500 0.019 0.000 0.722 178 K HN 0.191 nan 8.250 nan 0.000 0.446 179 K N 0.527 120.938 120.400 0.018 0.000 2.228 179 K HA -0.044 4.315 4.320 0.065 0.000 0.202 179 K C 0.645 177.254 176.600 0.016 0.000 1.051 179 K CA 1.168 57.464 56.287 0.015 0.000 0.960 179 K CB 0.231 32.738 32.500 0.012 0.000 0.743 179 K HN 0.141 nan 8.250 nan 0.000 0.458 180 N N -1.132 117.580 118.700 0.019 0.000 2.036 180 N HA 0.145 4.924 4.740 0.065 0.000 0.228 180 N C -0.740 174.783 175.510 0.022 0.000 1.368 180 N CA -0.024 53.037 53.050 0.019 0.000 0.846 180 N CB 1.890 40.387 38.487 0.017 0.000 1.145 180 N HN 0.237 nan 8.380 nan 0.000 0.502 181 G N 1.117 109.934 108.800 0.029 0.000 2.757 181 G HA2 -0.272 3.727 3.960 0.065 0.000 0.638 181 G HA3 -0.272 3.727 3.960 0.065 0.000 0.638 181 G C 0.315 175.241 174.900 0.043 0.000 1.344 181 G CA -0.301 44.819 45.100 0.034 0.000 0.855 181 G HN 0.128 nan 8.290 nan 0.000 0.537 182 L N -0.020 121.231 121.223 0.048 0.000 2.046 182 L HA 0.005 4.384 4.340 0.065 0.000 0.208 182 L C 2.778 179.673 176.870 0.041 0.000 1.077 182 L CA 2.733 57.608 54.840 0.059 0.000 0.747 182 L CB -0.317 41.769 42.059 0.046 0.000 0.896 182 L HN 0.822 nan 8.230 nan 0.000 0.432 183 E N -0.796 119.419 120.200 0.025 0.000 2.021 183 E HA -0.110 4.279 4.350 0.065 0.000 0.189 183 E C 2.059 178.671 176.600 0.019 0.000 0.980 183 E CA 0.866 57.275 56.400 0.016 0.000 0.803 183 E CB -0.456 29.249 29.700 0.008 0.000 0.766 183 E HN 0.606 nan 8.360 nan 0.000 0.449 184 G N 1.175 109.986 108.800 0.018 0.000 2.440 184 G HA2 -0.270 3.729 3.960 0.065 0.000 0.218 184 G HA3 -0.270 3.729 3.960 0.065 0.000 0.218 184 G C 1.582 176.495 174.900 0.021 0.000 1.154 184 G CA 0.931 46.041 45.100 0.017 0.000 0.767 184 G HN 0.366 nan 8.290 nan 0.000 0.552 185 G N 1.009 109.826 108.800 0.029 0.000 2.491 185 G HA2 -0.211 3.788 3.960 0.065 0.000 0.218 185 G HA3 -0.211 3.788 3.960 0.065 0.000 0.218 185 G C 1.806 176.728 174.900 0.036 0.000 1.180 185 G CA 0.879 45.999 45.100 0.034 0.000 0.774 185 G HN 0.421 nan 8.290 nan 0.000 0.562 186 L N 0.667 121.916 121.223 0.043 0.000 2.083 186 L HA -0.062 4.317 4.340 0.065 0.000 0.209 186 L C 3.455 180.342 176.870 0.029 0.000 1.083 186 L CA 0.928 55.794 54.840 0.043 0.000 0.752 186 L CB -0.492 41.594 42.059 0.045 0.000 0.899 186 L HN 0.329 nan 8.230 nan 0.000 0.433 187 A N -0.287 122.546 122.820 0.021 0.000 1.917 187 A HA -0.277 4.082 4.320 0.065 0.000 0.219 187 A C 2.255 179.847 177.584 0.014 0.000 1.182 187 A CA 1.986 54.032 52.037 0.015 0.000 0.633 187 A CB -0.492 18.515 19.000 0.011 0.000 0.819 187 A HN 0.460 nan 8.150 nan 0.000 0.448 188 E N -0.332 119.878 120.200 0.015 0.000 2.152 188 E HA -0.109 4.280 4.350 0.065 0.000 0.192 188 E C 2.052 178.658 176.600 0.011 0.000 0.983 188 E CA 1.277 57.684 56.400 0.011 0.000 0.818 188 E CB -0.145 29.561 29.700 0.010 0.000 0.758 188 E HN 0.593 nan 8.360 nan 0.000 0.467 189 V N -0.401 119.524 119.914 0.019 0.000 2.626 189 V HA -0.162 3.997 4.120 0.065 0.000 0.252 189 V C 2.321 178.427 176.094 0.020 0.000 1.067 189 V CA 1.582 63.895 62.300 0.022 0.000 1.081 189 V CB -0.689 31.154 31.823 0.034 0.000 0.686 189 V HN 0.258 nan 8.190 nan 0.000 0.468 190 V N -2.031 117.894 119.914 0.019 0.000 2.515 190 V HA -0.076 4.083 4.120 0.065 0.000 0.250 190 V C 2.577 178.677 176.094 0.011 0.000 1.058 190 V CA 1.893 64.203 62.300 0.017 0.000 1.064 190 V CB -1.223 30.609 31.823 0.016 0.000 0.675 190 V HN 0.424 nan 8.190 nan 0.000 0.461 191 K N 1.187 121.591 120.400 0.007 0.000 2.360 191 K HA -0.020 4.339 4.320 0.065 0.000 0.201 191 K C 1.686 178.284 176.600 -0.005 0.000 1.046 191 K CA 1.737 58.025 56.287 0.001 0.000 0.940 191 K CB -0.181 32.318 32.500 -0.001 0.000 0.748 191 K HN 0.788 nan 8.250 nan 0.000 0.465 192 V N -2.050 117.861 119.914 -0.004 0.000 3.276 192 V HA 0.303 4.462 4.120 0.065 0.000 0.319 192 V C 0.303 176.396 176.094 -0.001 0.000 1.427 192 V CA -0.418 61.873 62.300 -0.015 0.000 1.102 192 V CB -0.227 31.573 31.823 -0.039 0.000 1.020 192 V HN -0.100 nan 8.190 nan 0.000 0.456 193 L N 2.487 123.717 121.223 0.013 0.000 2.325 193 L HA 0.578 4.957 4.340 0.065 0.000 0.279 193 L C 0.309 177.191 176.870 0.020 0.000 1.054 193 L CA -0.635 54.220 54.840 0.024 0.000 0.804 193 L CB 1.490 43.565 42.059 0.026 0.000 1.200 193 L HN 0.382 nan 8.230 nan 0.000 0.436 194 D N 0.276 120.691 120.400 0.025 0.000 2.440 194 D HA 0.020 4.699 4.640 0.065 0.000 0.269 194 D C 1.079 177.390 176.300 0.019 0.000 1.249 194 D CA -0.272 53.740 54.000 0.020 0.000 1.055 194 D CB 0.469 41.283 40.800 0.024 0.000 1.104 194 D HN 0.487 nan 8.370 nan 0.000 0.561 195 S N -1.645 114.063 115.700 0.014 0.000 2.474 195 S HA -0.127 4.382 4.470 0.065 0.000 0.235 195 S C 0.611 175.224 174.600 0.022 0.000 0.997 195 S CA 0.513 58.721 58.200 0.014 0.000 0.949 195 S CB -0.337 62.867 63.200 0.006 0.000 0.766 195 S HN 0.469 nan 8.310 nan 0.000 0.517 196 D N 1.398 121.813 120.400 0.025 0.000 2.336 196 D HA 0.256 4.935 4.640 0.065 0.000 0.228 196 D C 1.327 177.701 176.300 0.124 0.000 1.120 196 D CA 0.558 54.602 54.000 0.073 0.000 0.839 196 D CB -0.011 40.796 40.800 0.012 0.000 0.932 196 D HN 0.573 nan 8.370 nan 0.000 0.509 197 G N 2.578 111.414 108.800 0.061 0.000 2.166 197 G HA2 -0.336 3.663 3.960 0.065 0.000 0.260 197 G HA3 -0.336 3.663 3.960 0.065 0.000 0.260 197 G C 0.409 175.313 174.900 0.007 0.000 0.986 197 G CA 0.427 45.550 45.100 0.038 0.000 0.683 197 G HN 0.497 nan 8.290 nan 0.000 0.527 198 R N -0.477 120.014 120.500 -0.016 0.000 2.532 198 R HA 0.637 5.016 4.340 0.065 0.000 0.295 198 R C -3.042 173.305 176.300 0.079 0.000 0.968 198 R CA -2.319 53.742 56.100 -0.065 0.000 0.916 198 R CB 1.626 31.685 30.300 -0.402 0.000 1.124 198 R HN 0.029 nan 8.270 nan 0.000 0.463 199 P HA 0.002 nan 4.420 nan 0.000 0.265 199 P C 0.694 178.071 177.300 0.128 0.000 1.222 199 P CA 0.050 63.255 63.100 0.175 0.000 0.767 199 P CB 1.030 32.883 31.700 0.255 0.000 0.801 200 T N 2.319 116.879 114.554 0.010 0.000 2.897 200 T HA -0.099 4.290 4.350 0.065 0.000 0.271 200 T C -1.053 173.540 174.700 -0.180 0.000 1.084 200 T CA 1.071 63.152 62.100 -0.032 0.000 1.123 200 T CB -1.978 66.869 68.868 -0.034 0.000 0.865 200 T HN 0.251 nan 8.240 nan 0.000 0.496 201 P HA -0.010 nan 4.420 nan 0.000 0.218 201 P C 0.641 177.444 177.300 -0.828 0.000 1.148 201 P CA 0.980 63.672 63.100 -0.681 0.000 0.822 201 P CB -0.172 30.865 31.700 -1.104 0.000 0.784 202 F N -4.268 115.499 119.950 -0.305 0.000 2.680 202 F HA 0.297 4.863 4.527 0.066 0.000 0.290 202 F C 1.302 176.515 175.800 -0.979 0.000 1.114 202 F CA 0.187 57.716 58.000 -0.784 0.000 1.333 202 F CB -0.525 37.712 39.000 -1.273 0.000 1.091 202 F HN -0.229 nan 8.300 nan 0.000 0.606 203 F N -0.736 119.105 119.950 -0.181 0.000 2.724 203 F HA 0.419 4.985 4.527 0.065 0.000 0.310 203 F C 1.918 177.676 175.800 -0.070 0.000 1.107 203 F CA -0.290 57.616 58.000 -0.156 0.000 1.218 203 F CB -0.138 38.770 39.000 -0.153 0.000 1.042 203 F HN -0.062 nan 8.300 nan 0.000 0.540 204 G N 0.387 109.217 108.800 0.050 0.000 2.572 204 G HA2 0.023 4.022 3.960 0.065 0.000 0.216 204 G HA3 0.023 4.022 3.960 0.065 0.000 0.216 204 G C 0.810 175.745 174.900 0.059 0.000 1.133 204 G CA -0.003 45.120 45.100 0.038 0.000 0.791 204 G HN 0.135 nan 8.290 nan 0.000 0.538 205 R N 0.391 120.948 120.500 0.094 0.000 2.589 205 R HA 0.258 4.637 4.340 0.065 0.000 0.293 205 R C -0.706 175.712 176.300 0.197 0.000 0.963 205 R CA -0.747 55.440 56.100 0.146 0.000 0.905 205 R CB 1.272 31.718 30.300 0.244 0.000 1.144 205 R HN 0.078 nan 8.270 nan 0.000 0.459 206 N N 3.384 122.158 118.700 0.123 0.000 2.497 206 N HA 0.034 4.813 4.740 0.065 0.000 0.271 206 N C 0.977 176.558 175.510 0.118 0.000 1.142 206 N CA -0.039 53.087 53.050 0.126 0.000 0.965 206 N CB 0.861 39.395 38.487 0.077 0.000 1.077 206 N HN 0.564 nan 8.380 nan 0.000 0.462 207 I N 2.266 122.982 120.570 0.244 0.000 2.163 207 I HA -0.312 3.897 4.170 0.065 0.000 0.243 207 I C 2.120 178.311 176.117 0.123 0.000 1.085 207 I CA 1.283 62.770 61.300 0.313 0.000 1.347 207 I CB -0.504 37.778 38.000 0.470 0.000 1.044 207 I HN 0.708 nan 8.210 nan 0.000 0.408 208 H N 1.214 120.307 119.070 0.039 0.000 2.321 208 H HA -0.167 4.428 4.556 0.065 0.000 0.300 208 H C 2.043 177.305 175.328 -0.111 0.000 1.087 208 H CA 1.881 57.910 56.048 -0.033 0.000 1.319 208 H CB -0.014 29.700 29.762 -0.081 0.000 1.379 208 H HN 0.288 nan 8.280 nan 0.000 0.501 209 E N -0.425 119.691 120.200 -0.140 0.000 2.265 209 E HA -0.114 4.275 4.350 0.065 0.000 0.196 209 E C 0.744 177.158 176.600 -0.311 0.000 0.996 209 E CA 0.841 57.112 56.400 -0.215 0.000 0.832 209 E CB 0.126 29.761 29.700 -0.107 0.000 0.756 209 E HN 0.591 nan 8.360 nan 0.000 0.491 210 N N -0.181 118.247 118.700 -0.452 0.000 2.235 210 N HA 0.046 4.825 4.740 0.065 0.000 0.231 210 N C -0.567 174.625 175.510 -0.530 0.000 1.177 210 N CA -0.108 52.529 53.050 -0.689 0.000 0.874 210 N CB 0.671 38.192 38.487 -1.609 0.000 1.097 210 N HN 0.032 nan 8.380 nan 0.000 0.518 211 C N 2.684 121.820 119.300 -0.274 0.000 2.527 211 C HA 0.268 4.767 4.460 0.065 0.000 0.396 211 C C -0.804 174.117 174.990 -0.115 0.000 1.289 211 C CA -1.492 57.501 59.018 -0.043 0.000 2.047 211 C CB 0.660 28.465 27.740 0.109 0.000 2.568 211 C HN 0.270 nan 8.230 nan 0.000 0.573 212 P HA -0.054 nan 4.420 nan 0.000 0.225 212 P C 0.074 177.142 177.300 -0.386 0.000 1.148 212 P CA 1.475 64.379 63.100 -0.327 0.000 0.779 212 P CB -0.132 31.308 31.700 -0.434 0.000 0.780 213 Y N -1.533 118.841 120.300 0.123 0.000 2.493 213 Y HA 0.174 4.763 4.550 0.065 0.000 0.275 213 Y C 2.002 177.958 175.900 0.092 0.000 1.183 213 Y CA -0.640 57.528 58.100 0.113 0.000 1.258 213 Y CB -0.974 37.571 38.460 0.142 0.000 1.108 213 Y HN -0.163 nan 8.280 nan 0.000 0.521 214 L N 1.522 122.786 121.223 0.069 0.000 2.043 214 L HA -0.262 4.117 4.340 0.065 0.000 0.212 214 L C 2.295 179.226 176.870 0.102 0.000 1.075 214 L CA 2.293 57.123 54.840 -0.016 0.000 0.752 214 L CB -0.735 41.214 42.059 -0.183 0.000 0.891 214 L HN 0.413 nan 8.230 nan 0.000 0.432 215 D N -1.074 119.373 120.400 0.079 0.000 2.133 215 D HA -0.271 4.408 4.640 0.065 0.000 0.195 215 D C 1.651 178.022 176.300 0.118 0.000 0.997 215 D CA 1.543 55.593 54.000 0.084 0.000 0.840 215 D CB -0.390 40.448 40.800 0.063 0.000 0.947 215 D HN 0.329 nan 8.370 nan 0.000 0.452 216 K N 0.057 120.557 120.400 0.167 0.000 2.057 216 K HA -0.155 4.204 4.320 0.065 0.000 0.206 216 K C 2.275 178.968 176.600 0.155 0.000 1.050 216 K CA 0.744 57.124 56.287 0.156 0.000 0.935 216 K CB -1.090 31.524 32.500 0.189 0.000 0.715 216 K HN 0.357 nan 8.250 nan 0.000 0.439 217 Y N 3.002 123.364 120.300 0.103 0.000 2.081 217 Y HA -0.271 4.318 4.550 0.065 0.000 0.280 217 Y C 1.731 177.656 175.900 0.042 0.000 1.163 217 Y CA 1.941 60.096 58.100 0.093 0.000 1.135 217 Y CB -0.175 38.394 38.460 0.181 0.000 0.970 217 Y HN 0.105 nan 8.280 nan 0.000 0.498 218 D N 0.027 120.519 120.400 0.154 0.000 2.178 218 D HA -0.158 4.521 4.640 0.065 0.000 0.201 218 D C 1.846 178.124 176.300 -0.036 0.000 0.980 218 D CA 1.495 55.519 54.000 0.039 0.000 0.842 218 D CB -0.244 40.613 40.800 0.094 0.000 0.948 218 D HN 0.608 nan 8.370 nan 0.000 0.472 219 E N -0.234 119.961 120.200 -0.009 0.000 2.347 219 E HA 0.037 4.426 4.350 0.065 0.000 0.196 219 E C 1.208 177.778 176.600 -0.051 0.000 1.008 219 E CA 0.516 56.906 56.400 -0.017 0.000 0.852 219 E CB 0.142 29.851 29.700 0.014 0.000 0.783 219 E HN 0.296 nan 8.360 nan 0.000 0.505 220 G N 1.550 110.290 108.800 -0.100 0.000 2.143 220 G HA2 -0.268 3.731 3.960 0.065 0.000 0.248 220 G HA3 -0.268 3.731 3.960 0.065 0.000 0.248 220 G C 0.124 174.995 174.900 -0.049 0.000 0.991 220 G CA 0.383 45.414 45.100 -0.115 0.000 0.689 220 G HN 0.290 nan 8.290 nan 0.000 0.522 221 V N 2.363 122.271 119.914 -0.012 0.000 2.353 221 V HA 0.718 4.877 4.120 0.065 0.000 0.264 221 V C 0.286 176.400 176.094 0.033 0.000 1.049 221 V CA -0.698 61.610 62.300 0.013 0.000 0.896 221 V CB 0.738 32.575 31.823 0.024 0.000 1.025 221 V HN 0.275 nan 8.190 nan 0.000 0.475 222 M N 4.941 124.556 119.600 0.025 0.000 2.294 222 M HA 0.448 4.967 4.480 0.065 0.000 0.335 222 M C 0.201 176.505 176.300 0.006 0.000 1.079 222 M CA -0.179 55.145 55.300 0.040 0.000 0.982 222 M CB 1.607 34.240 32.600 0.055 0.000 1.651 222 M HN 0.520 nan 8.290 nan 0.000 0.437 223 S N 1.982 117.674 115.700 -0.014 0.000 2.549 223 S HA 0.321 4.830 4.470 0.065 0.000 0.283 223 S C 1.038 175.595 174.600 -0.071 0.000 1.320 223 S CA -0.165 58.005 58.200 -0.049 0.000 1.058 223 S CB 0.914 64.070 63.200 -0.074 0.000 0.882 223 S HN 0.767 nan 8.310 nan 0.000 0.498 224 A N 2.753 125.528 122.820 -0.075 0.000 2.195 224 A HA 0.294 4.653 4.320 0.065 0.000 0.210 224 A C 1.077 178.569 177.584 -0.152 0.000 1.165 224 A CA 0.312 52.291 52.037 -0.097 0.000 0.806 224 A CB 0.200 19.163 19.000 -0.061 0.000 0.847 224 A HN 0.649 nan 8.150 nan 0.000 0.482 225 T N -2.703 111.763 114.554 -0.147 0.000 2.893 225 T HA 0.490 4.879 4.350 0.065 0.000 0.293 225 T C 0.298 174.913 174.700 -0.142 0.000 1.027 225 T CA -0.585 61.414 62.100 -0.168 0.000 0.988 225 T CB 0.339 69.168 68.868 -0.065 0.000 1.043 225 T HN 0.102 nan 8.240 nan 0.000 0.461 226 F N 2.187 122.118 119.950 -0.033 0.000 2.184 226 F HA -0.107 4.459 4.527 0.066 0.000 0.301 226 F C 2.895 178.668 175.800 -0.045 0.000 1.076 226 F CA 2.042 60.018 58.000 -0.039 0.000 1.295 226 F CB -0.815 38.158 39.000 -0.045 0.000 1.026 226 F HN 0.761 nan 8.300 nan 0.000 0.494 227 T N -3.456 111.176 114.554 0.131 0.000 3.088 227 T HA -0.072 4.317 4.350 0.065 0.000 0.259 227 T C 0.702 175.420 174.700 0.029 0.000 1.122 227 T CA 0.333 62.474 62.100 0.070 0.000 1.095 227 T CB -0.420 68.480 68.868 0.054 0.000 0.930 227 T HN 0.047 nan 8.240 nan 0.000 0.508 228 D N 1.835 122.240 120.400 0.008 0.000 2.383 228 D HA 0.132 4.811 4.640 0.065 0.000 0.245 228 D C 0.742 177.018 176.300 -0.040 0.000 1.263 228 D CA -0.276 53.715 54.000 -0.013 0.000 0.936 228 D CB 0.654 41.438 40.800 -0.026 0.000 1.053 228 D HN -0.028 nan 8.370 nan 0.000 0.507 229 K N 2.837 123.220 120.400 -0.028 0.000 2.444 229 K HA 0.065 4.424 4.320 0.065 0.000 0.193 229 K C 1.501 178.049 176.600 -0.087 0.000 1.024 229 K CA 0.073 56.321 56.287 -0.066 0.000 1.077 229 K CB 0.224 32.730 32.500 0.010 0.000 0.833 229 K HN 0.295 nan 8.250 nan 0.000 0.517 230 V N 0.224 120.116 119.914 -0.035 0.000 2.346 230 V HA -0.022 4.137 4.120 0.065 0.000 0.244 230 V C 1.493 177.583 176.094 -0.008 0.000 1.037 230 V CA 1.485 63.797 62.300 0.020 0.000 1.029 230 V CB -0.556 31.289 31.823 0.037 0.000 0.663 230 V HN 0.264 nan 8.190 nan 0.000 0.454 231 G N -1.514 107.253 108.800 -0.056 0.000 2.547 231 G HA2 0.284 4.283 3.960 0.065 0.000 0.291 231 G HA3 0.284 4.283 3.960 0.065 0.000 0.291 231 G C -0.234 174.615 174.900 -0.086 0.000 1.211 231 G CA 0.000 45.085 45.100 -0.025 0.000 0.950 231 G HN 0.377 nan 8.290 nan 0.000 0.504 232 C N -0.277 119.054 119.300 0.051 0.000 2.676 232 C HA 0.364 4.863 4.460 0.065 0.000 0.416 232 C C 1.796 176.838 174.990 0.088 0.000 1.299 232 C CA -0.435 58.660 59.018 0.128 0.000 2.048 232 C CB -0.013 27.906 27.740 0.298 0.000 2.713 232 C HN 0.767 nan 8.230 nan 0.000 0.624 233 R N 2.244 122.806 120.500 0.103 0.000 2.310 233 R HA 0.107 4.486 4.340 0.065 0.000 0.202 233 R C 1.314 177.708 176.300 0.156 0.000 0.933 233 R CA 0.333 56.483 56.100 0.083 0.000 1.054 233 R CB -0.781 29.549 30.300 0.048 0.000 0.985 233 R HN 0.921 nan 8.270 nan 0.000 0.489 234 Y N 1.293 121.677 120.300 0.141 0.000 2.081 234 Y HA -0.306 4.283 4.550 0.065 0.000 0.280 234 Y C 1.309 177.268 175.900 0.097 0.000 1.163 234 Y CA 2.018 60.213 58.100 0.159 0.000 1.135 234 Y CB 0.006 38.642 38.460 0.294 0.000 0.970 234 Y HN 0.052 nan 8.280 nan 0.000 0.498 235 D N 0.061 120.556 120.400 0.158 0.000 2.218 235 D HA -0.140 4.539 4.640 0.065 0.000 0.204 235 D C 1.906 178.168 176.300 -0.063 0.000 0.976 235 D CA 1.296 55.311 54.000 0.026 0.000 0.853 235 D CB -0.290 40.553 40.800 0.071 0.000 0.939 235 D HN 0.425 nan 8.370 nan 0.000 0.481 236 L N -1.060 120.130 121.223 -0.056 0.000 2.610 236 L HA 0.161 4.540 4.340 0.065 0.000 0.232 236 L C 1.506 178.418 176.870 0.071 0.000 1.149 236 L CA 0.574 55.372 54.840 -0.071 0.000 0.872 236 L CB 0.057 42.023 42.059 -0.155 0.000 0.992 236 L HN 0.161 nan 8.230 nan 0.000 0.447 237 G N -1.439 107.342 108.800 -0.031 0.000 2.183 237 G HA2 -0.241 3.758 3.960 0.065 0.000 0.168 237 G HA3 -0.241 3.758 3.960 0.065 0.000 0.168 237 G C 0.238 175.107 174.900 -0.052 0.000 1.008 237 G CA -0.235 44.834 45.100 -0.052 0.000 0.677 237 G HN 0.210 nan 8.290 nan 0.000 0.498 238 C N 1.714 121.001 119.300 -0.022 0.000 2.523 238 C HA 0.461 4.960 4.460 0.065 0.000 0.406 238 C C 1.553 176.566 174.990 0.040 0.000 1.449 238 C CA 0.390 59.434 59.018 0.044 0.000 1.588 238 C CB 0.135 27.950 27.740 0.124 0.000 2.514 238 C HN 0.342 nan 8.230 nan 0.000 0.606 239 K N 4.080 124.525 120.400 0.074 0.000 2.372 239 K HA 0.153 4.512 4.320 0.065 0.000 0.200 239 K C 1.916 178.589 176.600 0.122 0.000 1.022 239 K CA 0.704 57.047 56.287 0.093 0.000 1.125 239 K CB -0.369 32.206 32.500 0.124 0.000 0.855 239 K HN 0.992 nan 8.250 nan 0.000 0.524 240 G N 2.910 111.801 108.800 0.152 0.000 2.547 240 G HA2 -0.248 3.751 3.960 0.065 0.000 0.221 240 G HA3 -0.248 3.751 3.960 0.065 0.000 0.221 240 G C -1.046 173.942 174.900 0.147 0.000 1.140 240 G CA 0.703 45.926 45.100 0.204 0.000 0.760 240 G HN 0.280 nan 8.290 nan 0.000 0.583 241 P HA -0.048 nan 4.420 nan 0.000 0.218 241 P C 1.566 178.863 177.300 -0.004 0.000 1.146 241 P CA 1.150 64.147 63.100 -0.171 0.000 0.813 241 P CB 0.100 31.607 31.700 -0.322 0.000 0.778 242 M N -2.208 117.424 119.600 0.052 0.000 2.484 242 M HA 0.192 4.711 4.480 0.065 0.000 0.307 242 M C -0.086 176.271 176.300 0.094 0.000 1.149 242 M CA 0.438 55.778 55.300 0.066 0.000 0.972 242 M CB -0.456 32.182 32.600 0.063 0.000 1.400 242 M HN -0.235 nan 8.290 nan 0.000 0.508 243 T N 1.793 116.424 114.554 0.128 0.000 2.824 243 T HA 0.583 4.972 4.350 0.065 0.000 0.282 243 T C 0.066 174.878 174.700 0.187 0.000 0.993 243 T CA -0.455 61.742 62.100 0.161 0.000 0.967 243 T CB 2.082 71.067 68.868 0.195 0.000 0.960 243 T HN 0.024 nan 8.240 nan 0.000 0.441 244 M N 3.378 123.088 119.600 0.184 0.000 2.103 244 M HA 0.701 5.220 4.480 0.065 0.000 0.350 244 M C -0.243 176.195 176.300 0.231 0.000 1.100 244 M CA -0.544 54.874 55.300 0.198 0.000 1.042 244 M CB 0.028 32.726 32.600 0.164 0.000 1.368 244 M HN 0.813 nan 8.290 nan 0.000 0.404 245 A N 2.273 125.219 122.820 0.210 0.000 2.610 245 A HA 0.650 5.009 4.320 0.065 0.000 0.291 245 A C -0.390 177.230 177.584 0.061 0.000 1.086 245 A CA -0.698 51.359 52.037 0.034 0.000 0.677 245 A CB 1.221 20.331 19.000 0.184 0.000 1.278 245 A HN 0.701 nan 8.150 nan 0.000 0.414 246 D N -0.299 119.998 120.400 -0.172 0.000 2.358 246 D HA 0.074 4.753 4.640 0.065 0.000 0.224 246 D C 1.140 177.052 176.300 -0.646 0.000 1.123 246 D CA 0.507 54.152 54.000 -0.591 0.000 0.833 246 D CB -1.017 39.497 40.800 -0.476 0.000 0.946 246 D HN 0.312 nan 8.370 nan 0.000 0.505 247 C N 0.468 119.718 119.300 -0.084 0.000 2.403 247 C HA -0.171 4.328 4.460 0.065 0.000 0.279 247 C C 2.271 176.965 174.990 -0.494 0.000 1.269 247 C CA 0.843 59.889 59.018 0.048 0.000 1.774 247 C CB -1.761 26.385 27.740 0.676 0.000 1.993 247 C HN 0.583 nan 8.230 nan 0.000 0.496 248 F N 1.933 121.545 119.950 -0.563 0.000 2.333 248 F HA -0.053 4.513 4.527 0.065 0.000 0.300 248 F C 2.050 177.407 175.800 -0.737 0.000 1.083 248 F CA 1.735 59.046 58.000 -1.149 0.000 1.395 248 F CB -0.818 37.883 39.000 -0.499 0.000 1.056 248 F HN 0.357 nan 8.300 nan 0.000 0.529 249 E N 1.111 120.796 120.200 -0.858 0.000 2.192 249 E HA -0.017 4.372 4.350 0.065 0.000 0.196 249 E C 2.427 178.779 176.600 -0.415 0.000 0.922 249 E CA 0.340 56.442 56.400 -0.497 0.000 0.924 249 E CB -0.063 29.304 29.700 -0.556 0.000 0.911 249 E HN 0.442 nan 8.360 nan 0.000 0.478 250 R N 1.115 121.337 120.500 -0.464 0.000 2.153 250 R HA 0.079 4.458 4.340 0.065 0.000 0.218 250 R C 0.387 176.507 176.300 -0.300 0.000 1.072 250 R CA 0.553 56.424 56.100 -0.382 0.000 0.990 250 R CB -0.240 29.754 30.300 -0.509 0.000 0.889 250 R HN -0.089 nan 8.270 nan 0.000 0.452 251 K N -1.187 119.042 120.400 -0.286 0.000 1.312 251 K HA -0.265 4.094 4.320 0.065 0.000 0.723 251 K C -1.182 175.460 176.600 0.070 0.000 1.921 251 K CA 1.586 57.865 56.287 -0.012 0.000 1.159 251 K CB -0.853 31.652 32.500 0.009 0.000 2.100 251 K HN 0.217 nan 8.250 nan 0.000 0.497 252 W N 0.106 121.486 121.300 0.133 0.000 2.864 252 W HA 0.405 5.103 4.660 0.064 0.000 0.343 252 W C -0.400 176.120 176.519 0.001 0.000 1.109 252 W CA 0.113 57.497 57.345 0.065 0.000 1.192 252 W CB 1.339 30.822 29.460 0.039 0.000 1.426 252 W HN 0.738 nan 8.180 nan 0.000 0.529 253 N N 1.540 120.314 118.700 0.123 0.000 2.696 253 N HA -0.078 4.701 4.740 0.065 0.000 0.256 253 N C 0.346 175.882 175.510 0.043 0.000 1.031 253 N CA 1.395 54.483 53.050 0.063 0.000 0.730 253 N CB -1.210 37.338 38.487 0.103 0.000 0.894 253 N HN 1.085 nan 8.380 nan 0.000 0.544 254 G N -1.399 107.408 108.800 0.011 0.000 2.198 254 G HA2 0.119 4.118 3.960 0.065 0.000 0.257 254 G HA3 0.119 4.118 3.960 0.065 0.000 0.257 254 G C 1.076 175.990 174.900 0.023 0.000 1.042 254 G CA 0.773 45.877 45.100 0.006 0.000 0.791 254 G HN 1.772 nan 8.290 nan 0.000 0.502 255 G N -2.537 106.290 108.800 0.045 0.000 2.148 255 G HA2 -0.084 3.915 3.960 0.065 0.000 0.254 255 G HA3 -0.084 3.915 3.960 0.065 0.000 0.254 255 G C 1.737 176.691 174.900 0.089 0.000 0.981 255 G CA 1.744 46.873 45.100 0.047 0.000 0.670 255 G HN 2.241 nan 8.290 nan 0.000 0.528 256 V N -3.729 116.252 119.914 0.111 0.000 2.951 256 V HA 0.391 4.550 4.120 0.065 0.000 0.255 256 V C 0.828 177.018 176.094 0.159 0.000 1.088 256 V CA 1.554 63.921 62.300 0.112 0.000 1.109 256 V CB 0.051 31.923 31.823 0.082 0.000 0.724 256 V HN 0.559 nan 8.190 nan 0.000 0.471 257 N N -0.860 117.979 118.700 0.232 0.000 3.227 257 N HA 0.357 5.136 4.740 0.065 0.000 0.241 257 N C -2.219 173.590 175.510 0.498 0.000 1.480 257 N CA 0.011 53.242 53.050 0.301 0.000 0.886 257 N CB 1.888 40.480 38.487 0.175 0.000 1.406 257 N HN 0.471 nan 8.380 nan 0.000 0.514 258 W N 0.011 121.409 121.300 0.163 0.000 3.074 258 W HA 0.376 5.075 4.660 0.064 0.000 0.332 258 W C 0.067 176.649 176.519 0.106 0.000 1.253 258 W CA -0.643 56.821 57.345 0.199 0.000 1.180 258 W CB -0.442 29.205 29.460 0.313 0.000 1.445 258 W HN 0.541 nan 8.180 nan 0.000 0.573 259 C N 0.718 119.975 119.300 -0.072 0.000 2.413 259 C HA -0.161 4.338 4.460 0.065 0.000 0.277 259 C C 2.561 177.283 174.990 -0.446 0.000 1.265 259 C CA 1.458 60.326 59.018 -0.249 0.000 1.752 259 C CB -1.481 26.163 27.740 -0.160 0.000 1.998 259 C HN 0.511 nan 8.230 nan 0.000 0.489 260 V N 0.395 119.736 119.914 -0.955 0.000 2.453 260 V HA -0.195 3.964 4.120 0.065 0.000 0.247 260 V C 2.710 178.463 176.094 -0.567 0.000 1.048 260 V CA 1.727 63.532 62.300 -0.826 0.000 1.049 260 V CB -0.768 30.473 31.823 -0.970 0.000 0.672 260 V HN 0.533 nan 8.190 nan 0.000 0.457 261 Q N 0.659 119.994 119.800 -0.776 0.000 2.050 261 Q HA -0.218 4.161 4.340 0.065 0.000 0.202 261 Q C 2.231 178.160 176.000 -0.119 0.000 0.980 261 Q CA 2.019 57.721 55.803 -0.167 0.000 0.840 261 Q CB -0.479 28.290 28.738 0.052 0.000 0.898 261 Q HN 0.738 nan 8.270 nan 0.000 0.424 262 N N -1.017 117.585 118.700 -0.162 0.000 2.171 262 N HA -0.098 4.681 4.740 0.065 0.000 0.184 262 N C 0.894 176.352 175.510 -0.087 0.000 1.021 262 N CA 1.365 54.360 53.050 -0.092 0.000 0.854 262 N CB 0.333 38.764 38.487 -0.094 0.000 0.994 262 N HN 0.219 nan 8.380 nan 0.000 0.426 263 A N 0.016 122.775 122.820 -0.102 0.000 1.708 263 A HA 0.389 4.748 4.320 0.065 0.000 0.168 263 A C -0.637 176.982 177.584 0.059 0.000 1.463 263 A CA 0.411 52.434 52.037 -0.023 0.000 2.387 263 A CB 0.209 19.117 19.000 -0.152 0.000 2.618 263 A HN 0.140 nan 8.150 nan 0.000 1.169 264 V N -2.188 117.745 119.914 0.031 0.000 3.114 264 V HA 0.661 4.820 4.120 0.065 0.000 0.308 264 V C -0.212 175.849 176.094 -0.054 0.000 1.168 264 V CA -0.832 61.485 62.300 0.029 0.000 1.015 264 V CB 0.810 32.711 31.823 0.131 0.000 1.050 264 V HN 1.390 nan 8.190 nan 0.000 0.433 265 C N 4.246 123.531 119.300 -0.025 0.000 2.593 265 C HA 0.586 5.085 4.460 0.065 0.000 0.409 265 C C 1.516 176.505 174.990 -0.001 0.000 1.304 265 C CA 0.062 59.083 59.018 0.005 0.000 2.007 265 C CB -0.799 27.005 27.740 0.106 0.000 2.614 265 C HN 1.050 nan 8.230 nan 0.000 0.585 266 I N 3.468 124.008 120.570 -0.050 0.000 3.941 266 I HA 0.376 4.585 4.170 0.065 0.000 0.335 266 I C 1.240 177.445 176.117 0.146 0.000 1.402 266 I CA 0.450 61.741 61.300 -0.015 0.000 1.112 266 I CB -0.580 37.186 38.000 -0.390 0.000 1.043 266 I HN 0.903 nan 8.210 nan 0.000 0.395 267 G N 2.552 111.404 108.800 0.087 0.000 2.246 267 G HA2 -0.346 3.653 3.960 0.065 0.000 0.273 267 G HA3 -0.346 3.653 3.960 0.065 0.000 0.273 267 G C 0.885 175.752 174.900 -0.055 0.000 1.055 267 G CA 0.383 45.554 45.100 0.117 0.000 0.851 267 G HN 0.856 nan 8.290 nan 0.000 0.500 268 C N -1.362 117.724 119.300 -0.356 0.000 2.422 268 C HA 0.198 4.697 4.460 0.065 0.000 0.286 268 C C 2.666 177.453 174.990 -0.337 0.000 1.412 268 C CA 1.362 59.798 59.018 -0.969 0.000 1.786 268 C CB -1.328 25.939 27.740 -0.789 0.000 1.835 268 C HN 1.407 nan 8.230 nan 0.000 0.533 269 V N -2.467 117.469 119.914 0.037 0.000 3.649 269 V HA 0.279 4.438 4.120 0.065 0.000 0.275 269 V C 0.618 176.815 176.094 0.172 0.000 1.281 269 V CA 0.521 62.936 62.300 0.192 0.000 1.143 269 V CB -0.762 31.248 31.823 0.312 0.000 0.892 269 V HN 0.440 nan 8.190 nan 0.000 0.441 270 E N 1.362 121.646 120.200 0.139 0.000 2.277 270 E HA 0.338 4.727 4.350 0.065 0.000 0.274 270 E C -1.950 174.642 176.600 -0.013 0.000 1.022 270 E CA -2.412 54.023 56.400 0.059 0.000 0.853 270 E CB 1.621 31.374 29.700 0.089 0.000 1.086 270 E HN 0.123 nan 8.360 nan 0.000 0.397 271 P HA -0.134 nan 4.420 nan 0.000 0.222 271 P C 0.501 177.730 177.300 -0.118 0.000 1.147 271 P CA 1.102 63.836 63.100 -0.610 0.000 0.790 271 P CB 0.242 31.466 31.700 -0.794 0.000 0.780 272 D N -1.667 118.720 120.400 -0.022 0.000 2.328 272 D HA -0.069 4.610 4.640 0.065 0.000 0.226 272 D C 0.066 176.444 176.300 0.129 0.000 1.066 272 D CA -0.535 53.490 54.000 0.041 0.000 0.861 272 D CB -1.033 39.777 40.800 0.017 0.000 0.912 272 D HN 0.104 nan 8.370 nan 0.000 0.521 273 F N 2.473 122.465 119.950 0.070 0.000 2.467 273 F HA 0.276 4.841 4.527 0.064 0.000 0.362 273 F C -1.615 174.262 175.800 0.128 0.000 1.090 273 F CA -2.047 56.030 58.000 0.129 0.000 1.202 273 F CB 1.422 40.519 39.000 0.163 0.000 1.113 273 F HN -0.220 nan 8.300 nan 0.000 0.541 274 P HA 0.033 nan 4.420 nan 0.000 0.252 274 P C 0.645 177.766 177.300 -0.297 0.000 1.211 274 P CA 0.505 63.135 63.100 -0.783 0.000 0.824 274 P CB 0.403 31.613 31.700 -0.816 0.000 1.077 275 D N 0.922 121.205 120.400 -0.196 0.000 2.144 275 D HA -0.078 4.601 4.640 0.065 0.000 0.199 275 D C 2.113 178.343 176.300 -0.115 0.000 0.984 275 D CA 1.653 55.558 54.000 -0.158 0.000 0.834 275 D CB -0.828 39.909 40.800 -0.105 0.000 0.955 275 D HN 0.211 nan 8.370 nan 0.000 0.465 276 G N -0.295 108.477 108.800 -0.047 0.000 2.920 276 G HA2 -0.112 3.887 3.960 0.065 0.000 0.208 276 G HA3 -0.112 3.887 3.960 0.065 0.000 0.208 276 G C 1.363 176.270 174.900 0.013 0.000 1.159 276 G CA 0.135 45.227 45.100 -0.013 0.000 0.784 276 G HN 0.084 nan 8.290 nan 0.000 0.535 277 K N 0.438 120.853 120.400 0.025 0.000 2.374 277 K HA 0.250 4.609 4.320 0.065 0.000 0.202 277 K C 0.160 176.712 176.600 -0.080 0.000 1.040 277 K CA 0.010 56.364 56.287 0.111 0.000 1.085 277 K CB 1.105 33.853 32.500 0.414 0.000 0.873 277 K HN 0.111 nan 8.250 nan 0.000 0.539 278 S N 2.402 117.921 115.700 -0.302 0.000 2.593 278 S HA 0.468 4.977 4.470 0.065 0.000 0.297 278 S C -2.403 172.023 174.600 -0.289 0.000 1.112 278 S CA -1.089 56.778 58.200 -0.556 0.000 1.043 278 S CB 1.674 64.473 63.200 -0.668 0.000 1.054 278 S HN 0.075 nan 8.310 nan 0.000 0.516 279 P HA 0.130 nan 4.420 nan 0.000 0.268 279 P C -0.038 177.099 177.300 -0.272 0.000 1.205 279 P CA -0.152 62.774 63.100 -0.290 0.000 0.771 279 P CB 0.272 31.908 31.700 -0.108 0.000 0.858 280 F N -0.077 119.777 119.950 -0.160 0.000 2.456 280 F HA -0.010 4.555 4.527 0.065 0.000 0.298 280 F C 1.486 176.988 175.800 -0.496 0.000 1.104 280 F CA 1.029 58.795 58.000 -0.389 0.000 1.435 280 F CB -0.774 37.828 39.000 -0.664 0.000 1.078 280 F HN 0.298 nan 8.300 nan 0.000 0.546 281 Y N -0.364 120.059 120.300 0.204 0.000 2.681 281 Y HA 0.363 4.952 4.550 0.065 0.000 0.267 281 Y C 0.219 176.149 175.900 0.049 0.000 1.166 281 Y CA -0.542 57.659 58.100 0.169 0.000 1.209 281 Y CB -0.313 38.292 38.460 0.241 0.000 1.161 281 Y HN -0.030 nan 8.280 nan 0.000 0.534 282 Q N -0.033 119.814 119.800 0.077 0.000 2.423 282 Q HA 0.735 5.114 4.340 0.065 0.000 0.278 282 Q C -0.243 175.701 176.000 -0.094 0.000 1.097 282 Q CA -1.008 54.792 55.803 -0.005 0.000 0.809 282 Q CB 2.650 31.384 28.738 -0.007 0.000 1.391 282 Q HN 0.307 nan 8.270 nan 0.000 0.428 283 A N 0.000 122.721 122.820 -0.165 0.000 2.254 283 A HA 0.000 4.359 4.320 0.065 0.000 0.244 283 A CA 0.000 51.841 52.037 -0.326 0.000 0.836 283 A CB 0.000 18.793 19.000 -0.344 0.000 0.831 283 A HN 0.000 nan 8.150 nan 0.000 0.486