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 2r84_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVRIATYAS HSALQILKGA KDEGFETIAF GSSKVKPLYT KYFPVADYFI DATA SEQUENCE EEKYPEEELL NLNAVVVPTG SFVAHLGIEL VENMKVPYFG NKRVLRWESD DATA SEQUENCE RNLERKWLKK AGIRVPEVYE DPDDIEKPVI VKPXXXXXGK GYFLAKDPED DATA SEQUENCE FWRKAEKFLG IKRKEDLKNI QIQEYVLGVP VYPHYFYSKV REELELMSID DATA SEQUENCE RRYESNVDAI GRIPAKDQLE FDMDITYTVI GNIPIVLRES LLMDVIEAGE DATA SEQUENCE RVVKAAEELM GGLWGPFCLE GVFTPDLEFV VFEISARIVA GTNIFVNGSP DATA SEQUENCE YTWLRYDRPV STGRRIAMEI REAIENDMLE KVLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.124 0.000 0.988 1 M CB 0.000 32.405 32.600 -0.325 0.000 1.302 2 K N 1.273 121.688 120.400 0.024 0.000 2.044 2 K HA 0.200 4.521 4.320 0.002 0.000 0.204 2 K C -0.181 176.475 176.600 0.092 0.000 1.049 2 K CA 0.941 57.259 56.287 0.051 0.000 0.945 2 K CB 0.360 32.886 32.500 0.043 0.000 0.724 2 K HN 0.574 nan 8.250 nan 0.000 0.440 3 V N 3.335 123.332 119.914 0.138 0.000 2.599 3 V HA 0.007 4.128 4.120 0.002 0.000 0.300 3 V C 0.348 176.611 176.094 0.282 0.000 1.034 3 V CA 0.388 62.805 62.300 0.196 0.000 1.115 3 V CB 0.748 32.719 31.823 0.246 0.000 0.934 3 V HN 0.299 nan 8.190 nan 0.000 0.485 4 R N 4.553 125.166 120.500 0.187 0.000 2.668 4 R HA 0.644 4.985 4.340 0.002 0.000 0.279 4 R C -0.869 175.479 176.300 0.080 0.000 0.976 4 R CA -0.843 55.370 56.100 0.187 0.000 0.978 4 R CB 1.977 32.351 30.300 0.123 0.000 1.133 4 R HN 0.556 nan 8.270 nan 0.000 0.484 5 I N 1.741 122.324 120.570 0.022 0.000 2.336 5 I HA 0.384 4.556 4.170 0.002 0.000 0.292 5 I C -0.139 175.972 176.117 -0.011 0.000 0.991 5 I CA -0.344 60.894 61.300 -0.105 0.000 1.227 5 I CB 1.733 39.546 38.000 -0.311 0.000 1.366 5 I HN 0.621 nan 8.210 nan 0.000 0.466 6 A N 4.510 127.335 122.820 0.007 0.000 2.374 6 A HA 0.895 5.216 4.320 0.002 0.000 0.317 6 A C -0.500 177.119 177.584 0.058 0.000 1.094 6 A CA -0.490 51.606 52.037 0.099 0.000 0.765 6 A CB 2.123 21.251 19.000 0.214 0.000 1.268 6 A HN 0.581 nan 8.150 nan 0.000 0.438 7 T N -0.569 113.973 114.554 -0.020 0.000 2.802 7 T HA 0.474 4.826 4.350 0.002 0.000 0.311 7 T C -1.589 172.656 174.700 -0.759 0.000 1.405 7 T CA -0.311 61.654 62.100 -0.227 0.000 1.016 7 T CB 0.765 69.527 68.868 -0.177 0.000 1.352 7 T HN 0.722 nan 8.240 nan 0.000 0.498 8 Y N 2.342 122.122 120.300 -0.866 0.000 2.497 8 Y HA 0.468 5.020 4.550 0.002 0.000 0.334 8 Y C 0.624 176.209 175.900 -0.525 0.000 1.199 8 Y CA 0.039 57.592 58.100 -0.911 0.000 1.425 8 Y CB 0.541 38.895 38.460 -0.176 0.000 1.291 8 Y HN 0.665 nan 8.280 nan 0.000 0.562 9 A N 5.210 127.368 122.820 -1.102 0.000 3.037 9 A HA 0.475 4.796 4.320 0.002 0.000 0.272 9 A C 0.057 177.455 177.584 -0.310 0.000 1.723 9 A CA 0.733 52.283 52.037 -0.812 0.000 1.413 9 A CB -0.818 17.734 19.000 -0.746 0.000 1.112 9 A HN 0.600 nan 8.150 nan 0.000 0.606 10 S N -0.706 115.011 115.700 0.030 0.000 2.656 10 S HA 0.501 4.973 4.470 0.002 0.000 0.265 10 S C 0.262 175.070 174.600 0.347 0.000 1.132 10 S CA 0.392 58.757 58.200 0.276 0.000 0.819 10 S CB 0.470 63.893 63.200 0.372 0.000 1.119 10 S HN 1.089 nan 8.310 nan 0.000 0.476 11 H N 0.611 119.797 119.070 0.193 0.000 4.856 11 H HA -0.217 4.341 4.556 0.002 0.000 0.059 11 H C 0.402 175.785 175.328 0.091 0.000 0.596 11 H CA 3.017 59.151 56.048 0.144 0.000 0.946 11 H CB -1.803 28.055 29.762 0.160 0.000 0.453 11 H HN 1.285 nan 8.280 nan 0.000 0.801 12 S N -0.354 115.470 115.700 0.208 0.000 3.041 12 S HA 0.632 5.103 4.470 0.002 0.000 0.244 12 S C 1.213 175.883 174.600 0.117 0.000 0.837 12 S CA 0.756 59.018 58.200 0.103 0.000 1.206 12 S CB 0.307 63.592 63.200 0.142 0.000 1.218 12 S HN 0.746 nan 8.310 nan 0.000 0.591 13 A N 2.287 125.204 122.820 0.162 0.000 1.972 13 A HA 0.140 4.461 4.320 0.002 0.000 0.219 13 A C 1.967 179.665 177.584 0.190 0.000 1.169 13 A CA 1.401 53.515 52.037 0.129 0.000 0.635 13 A CB -0.761 18.256 19.000 0.029 0.000 0.810 13 A HN 0.555 nan 8.150 nan 0.000 0.446 14 L N -0.963 120.397 121.223 0.227 0.000 1.994 14 L HA -0.268 4.073 4.340 0.002 0.000 0.208 14 L C 2.943 179.828 176.870 0.025 0.000 1.071 14 L CA 2.019 56.922 54.840 0.105 0.000 0.745 14 L CB -0.619 41.372 42.059 -0.114 0.000 0.892 14 L HN 0.589 nan 8.230 nan 0.000 0.431 15 Q N 0.522 120.315 119.800 -0.011 0.000 2.050 15 Q HA -0.231 4.110 4.340 0.002 0.000 0.202 15 Q C 2.333 178.328 176.000 -0.009 0.000 0.980 15 Q CA 1.824 57.614 55.803 -0.022 0.000 0.840 15 Q CB -0.093 28.628 28.738 -0.029 0.000 0.898 15 Q HN 0.517 nan 8.270 nan 0.000 0.424 16 I N 0.607 121.178 120.570 0.003 0.000 2.179 16 I HA -0.324 3.848 4.170 0.002 0.000 0.242 16 I C 2.273 178.373 176.117 -0.028 0.000 1.088 16 I CA 1.066 62.350 61.300 -0.026 0.000 1.357 16 I CB -0.187 37.795 38.000 -0.029 0.000 1.051 16 I HN 0.265 nan 8.210 nan 0.000 0.409 17 L N 0.157 121.389 121.223 0.014 0.000 2.156 17 L HA -0.159 4.182 4.340 0.002 0.000 0.208 17 L C 2.533 179.433 176.870 0.051 0.000 1.095 17 L CA 0.808 55.670 54.840 0.037 0.000 0.770 17 L CB -0.534 41.574 42.059 0.082 0.000 0.914 17 L HN 0.162 nan 8.230 nan 0.000 0.439 18 K N 1.099 121.527 120.400 0.047 0.000 2.057 18 K HA -0.107 4.214 4.320 0.002 0.000 0.207 18 K C 1.961 178.574 176.600 0.022 0.000 1.049 18 K CA 1.670 57.982 56.287 0.041 0.000 0.931 18 K CB -0.831 31.686 32.500 0.028 0.000 0.714 18 K HN 0.179 nan 8.250 nan 0.000 0.440 19 G N -0.036 108.759 108.800 -0.008 0.000 2.440 19 G HA2 -0.245 3.717 3.960 0.002 0.000 0.218 19 G HA3 -0.245 3.717 3.960 0.002 0.000 0.218 19 G C 1.647 176.544 174.900 -0.004 0.000 1.154 19 G CA 1.144 46.225 45.100 -0.032 0.000 0.767 19 G HN 0.462 nan 8.290 nan 0.000 0.552 20 A N 0.814 123.629 122.820 -0.008 0.000 1.883 20 A HA -0.036 4.285 4.320 0.002 0.000 0.217 20 A C 2.307 180.009 177.584 0.196 0.000 1.186 20 A CA 2.029 54.095 52.037 0.049 0.000 0.624 20 A CB -0.401 18.575 19.000 -0.041 0.000 0.822 20 A HN 0.373 nan 8.150 nan 0.000 0.444 21 K N -0.499 119.974 120.400 0.122 0.000 2.057 21 K HA -0.163 4.159 4.320 0.002 0.000 0.207 21 K C 1.478 178.129 176.600 0.085 0.000 1.049 21 K CA 1.485 57.838 56.287 0.110 0.000 0.931 21 K CB -0.289 32.260 32.500 0.081 0.000 0.714 21 K HN 0.388 nan 8.250 nan 0.000 0.440 22 D N 0.800 121.238 120.400 0.063 0.000 2.221 22 D HA -0.129 4.513 4.640 0.002 0.000 0.204 22 D C 1.313 177.638 176.300 0.041 0.000 0.982 22 D CA 1.057 55.078 54.000 0.036 0.000 0.857 22 D CB 0.066 40.871 40.800 0.008 0.000 0.934 22 D HN 0.166 nan 8.370 nan 0.000 0.475 23 E N -0.761 119.498 120.200 0.098 0.000 2.463 23 E HA 0.222 4.573 4.350 0.002 0.000 0.193 23 E C 1.161 177.764 176.600 0.006 0.000 1.041 23 E CA 0.197 56.662 56.400 0.109 0.000 0.879 23 E CB 0.761 30.605 29.700 0.240 0.000 0.997 23 E HN 0.263 nan 8.360 nan 0.000 0.478 24 G N 1.203 110.008 108.800 0.008 0.000 2.131 24 G HA2 -0.255 3.706 3.960 0.002 0.000 0.223 24 G HA3 -0.255 3.706 3.960 0.002 0.000 0.223 24 G C -0.068 174.721 174.900 -0.186 0.000 0.990 24 G CA -0.291 44.743 45.100 -0.109 0.000 0.671 24 G HN 0.161 nan 8.290 nan 0.000 0.521 25 F N 1.176 121.133 119.950 0.012 0.000 2.379 25 F HA 0.550 5.078 4.527 0.002 0.000 0.332 25 F C 1.050 176.877 175.800 0.046 0.000 1.096 25 F CA -0.667 57.348 58.000 0.026 0.000 1.105 25 F CB 0.869 39.878 39.000 0.014 0.000 1.189 25 F HN 0.051 nan 8.300 nan 0.000 0.515 26 E N 0.556 120.914 120.200 0.263 0.000 2.343 26 E HA 0.332 4.683 4.350 0.002 0.000 0.269 26 E C -0.470 176.282 176.600 0.253 0.000 1.047 26 E CA -0.395 56.145 56.400 0.234 0.000 0.874 26 E CB 1.136 30.992 29.700 0.259 0.000 1.033 26 E HN 0.615 nan 8.360 nan 0.000 0.409 27 T N -0.578 114.116 114.554 0.234 0.000 2.887 27 T HA 0.707 5.058 4.350 0.002 0.000 0.288 27 T C -0.254 174.601 174.700 0.258 0.000 1.021 27 T CA -0.810 61.406 62.100 0.193 0.000 1.000 27 T CB 0.780 69.730 68.868 0.137 0.000 1.034 27 T HN 0.280 nan 8.240 nan 0.000 0.467 28 I N 1.436 122.117 120.570 0.185 0.000 2.499 28 I HA 0.641 4.813 4.170 0.002 0.000 0.288 28 I C -0.114 176.043 176.117 0.067 0.000 1.048 28 I CA -1.167 60.244 61.300 0.185 0.000 1.062 28 I CB 1.982 40.076 38.000 0.157 0.000 1.238 28 I HN 0.968 nan 8.210 nan 0.000 0.426 29 A N 6.269 129.060 122.820 -0.049 0.000 2.324 29 A HA 0.925 5.246 4.320 0.002 0.000 0.330 29 A C -0.980 176.239 177.584 -0.608 0.000 1.165 29 A CA -0.382 51.428 52.037 -0.377 0.000 0.813 29 A CB 0.740 19.464 19.000 -0.459 0.000 1.197 29 A HN 0.624 nan 8.150 nan 0.000 0.484 30 F N 0.144 119.708 119.950 -0.643 0.000 2.547 30 F HA 0.892 5.420 4.527 0.002 0.000 0.316 30 F C 0.252 175.673 175.800 -0.632 0.000 1.121 30 F CA -0.151 57.468 58.000 -0.635 0.000 0.911 30 F CB 1.430 40.296 39.000 -0.224 0.000 1.179 30 F HN 1.111 nan 8.300 nan 0.000 0.443 31 G N 1.133 109.666 108.800 -0.445 0.000 2.441 31 G HA2 0.410 4.371 3.960 0.002 0.000 0.225 31 G HA3 0.410 4.371 3.960 0.002 0.000 0.225 31 G C -1.316 173.601 174.900 0.028 0.000 1.200 31 G CA -0.325 44.554 45.100 -0.369 0.000 0.947 31 G HN 1.131 nan 8.290 nan 0.000 0.484 32 S N -0.011 115.743 115.700 0.090 0.000 2.592 32 S HA 0.482 4.953 4.470 0.002 0.000 0.271 32 S C 1.338 176.087 174.600 0.248 0.000 1.326 32 S CA 0.778 59.077 58.200 0.166 0.000 1.024 32 S CB 1.579 64.841 63.200 0.104 0.000 0.921 32 S HN 0.975 nan 8.310 nan 0.000 0.527 33 S N 1.245 117.046 115.700 0.167 0.000 2.419 33 S HA -0.103 4.368 4.470 0.002 0.000 0.233 33 S C 1.705 176.319 174.600 0.023 0.000 1.016 33 S CA 1.209 59.466 58.200 0.096 0.000 0.974 33 S CB -0.389 62.856 63.200 0.076 0.000 0.786 33 S HN 0.829 nan 8.310 nan 0.000 0.492 34 K N 1.319 121.750 120.400 0.051 0.000 2.097 34 K HA -0.068 4.253 4.320 0.002 0.000 0.205 34 K C 1.740 178.357 176.600 0.029 0.000 1.050 34 K CA 1.481 57.789 56.287 0.035 0.000 0.938 34 K CB -0.051 32.477 32.500 0.047 0.000 0.718 34 K HN 0.414 nan 8.250 nan 0.000 0.442 35 V N -2.021 117.932 119.914 0.065 0.000 3.647 35 V HA 0.102 4.223 4.120 0.002 0.000 0.279 35 V C 1.801 177.915 176.094 0.032 0.000 1.314 35 V CA 0.382 62.753 62.300 0.119 0.000 1.125 35 V CB -0.055 31.937 31.823 0.282 0.000 0.907 35 V HN 0.174 nan 8.190 nan 0.000 0.434 36 K N 1.665 121.851 120.400 -0.357 0.000 2.059 36 K HA -0.153 4.168 4.320 0.002 0.000 0.212 36 K C -0.271 176.119 176.600 -0.351 0.000 1.050 36 K CA 2.424 58.146 56.287 -0.942 0.000 0.927 36 K CB -1.151 30.752 32.500 -0.996 0.000 0.714 36 K HN 0.477 nan 8.250 nan 0.000 0.447 37 P HA -0.159 nan 4.420 nan 0.000 0.218 37 P C 1.201 178.537 177.300 0.060 0.000 1.148 37 P CA 0.806 63.869 63.100 -0.061 0.000 0.822 37 P CB 0.019 31.749 31.700 0.050 0.000 0.784 38 L N -1.597 119.675 121.223 0.081 0.000 2.079 38 L HA -0.167 4.175 4.340 0.002 0.000 0.210 38 L C 1.747 178.554 176.870 -0.104 0.000 1.081 38 L CA 1.992 56.823 54.840 -0.014 0.000 0.752 38 L CB -1.161 40.702 42.059 -0.326 0.000 0.896 38 L HN 0.003 nan 8.230 nan 0.000 0.433 39 Y N -2.003 118.379 120.300 0.137 0.000 2.462 39 Y HA 0.111 4.663 4.550 0.002 0.000 0.261 39 Y C 1.950 177.919 175.900 0.115 0.000 1.146 39 Y CA 0.639 58.843 58.100 0.173 0.000 1.283 39 Y CB -0.077 38.541 38.460 0.264 0.000 1.090 39 Y HN 0.326 nan 8.280 nan 0.000 0.526 40 T N -4.466 110.162 114.554 0.122 0.000 2.966 40 T HA 0.196 4.548 4.350 0.002 0.000 0.254 40 T C 1.328 175.989 174.700 -0.065 0.000 0.961 40 T CA -0.084 62.038 62.100 0.038 0.000 0.915 40 T CB 0.416 69.280 68.868 -0.006 0.000 1.186 40 T HN 0.093 nan 8.240 nan 0.000 0.505 41 K N -0.351 119.958 120.400 -0.152 0.000 2.431 41 K HA 0.267 4.588 4.320 0.002 0.000 0.213 41 K C 1.450 177.806 176.600 -0.407 0.000 1.258 41 K CA -0.062 56.024 56.287 -0.335 0.000 0.845 41 K CB 0.100 32.275 32.500 -0.542 0.000 1.498 41 K HN 0.232 nan 8.250 nan 0.000 0.451 42 Y N -0.142 120.015 120.300 -0.238 0.000 2.242 42 Y HA -0.014 4.537 4.550 0.002 0.000 0.291 42 Y C 0.383 175.786 175.900 -0.829 0.000 1.137 42 Y CA 0.876 58.672 58.100 -0.507 0.000 1.181 42 Y CB 0.236 38.389 38.460 -0.511 0.000 0.989 42 Y HN -0.057 nan 8.280 nan 0.000 0.527 43 F N 0.890 120.868 119.950 0.048 0.000 2.824 43 F HA 0.332 4.860 4.527 0.002 0.000 0.375 43 F C -2.616 173.197 175.800 0.022 0.000 1.190 43 F CA -2.767 55.241 58.000 0.014 0.000 1.180 43 F CB 1.092 40.083 39.000 -0.014 0.000 1.477 43 F HN -0.249 nan 8.300 nan 0.000 0.542 44 P HA 0.026 nan 4.420 nan 0.000 0.264 44 P C 0.610 177.987 177.300 0.127 0.000 1.537 44 P CA 0.367 63.522 63.100 0.092 0.000 1.189 44 P CB 0.789 32.504 31.700 0.024 0.000 1.687 45 V N 0.188 120.209 119.914 0.179 0.000 3.604 45 V HA 0.521 4.642 4.120 0.002 0.000 0.277 45 V C 0.754 176.948 176.094 0.166 0.000 1.399 45 V CA 0.161 62.560 62.300 0.166 0.000 1.034 45 V CB -0.067 31.864 31.823 0.180 0.000 0.824 45 V HN 0.312 nan 8.190 nan 0.000 0.439 46 A N 0.839 123.780 122.820 0.201 0.000 2.249 46 A HA 0.566 4.887 4.320 0.002 0.000 0.314 46 A C 0.589 178.247 177.584 0.123 0.000 1.290 46 A CA -0.205 51.949 52.037 0.195 0.000 0.893 46 A CB 0.433 19.607 19.000 0.290 0.000 1.165 46 A HN 0.257 nan 8.150 nan 0.000 0.530 47 D N 0.796 121.234 120.400 0.063 0.000 2.183 47 D HA -0.025 4.616 4.640 0.002 0.000 0.203 47 D C -0.481 175.607 176.300 -0.354 0.000 0.969 47 D CA 1.962 55.872 54.000 -0.150 0.000 0.842 47 D CB 0.050 40.736 40.800 -0.189 0.000 0.957 47 D HN 0.659 nan 8.370 nan 0.000 0.484 48 Y N -1.128 119.241 120.300 0.115 0.000 2.425 48 Y HA 0.401 4.952 4.550 0.002 0.000 0.344 48 Y C -0.814 175.186 175.900 0.165 0.000 0.969 48 Y CA -1.142 57.030 58.100 0.121 0.000 1.052 48 Y CB 1.654 40.161 38.460 0.078 0.000 1.215 48 Y HN -0.301 nan 8.280 nan 0.000 0.451 49 F N 4.524 124.585 119.950 0.185 0.000 2.460 49 F HA 0.666 5.194 4.527 0.002 0.000 0.341 49 F C -1.089 174.788 175.800 0.129 0.000 1.130 49 F CA -0.949 57.128 58.000 0.128 0.000 0.962 49 F CB 0.673 39.725 39.000 0.088 0.000 1.171 49 F HN 0.342 nan 8.300 nan 0.000 0.436 50 I N 5.568 126.063 120.570 -0.126 0.000 2.339 50 I HA 0.224 4.395 4.170 0.002 0.000 0.290 50 I C -0.072 176.039 176.117 -0.010 0.000 0.994 50 I CA -0.457 60.849 61.300 0.009 0.000 1.191 50 I CB 1.593 39.585 38.000 -0.013 0.000 1.343 50 I HN 0.560 nan 8.210 nan 0.000 0.458 51 E N 6.526 126.832 120.200 0.176 0.000 2.515 51 E HA 0.120 4.471 4.350 0.002 0.000 0.315 51 E C -0.603 176.078 176.600 0.135 0.000 1.523 51 E CA 0.004 56.540 56.400 0.227 0.000 1.704 51 E CB 0.101 29.952 29.700 0.251 0.000 1.395 51 E HN 0.435 nan 8.360 nan 0.000 0.490 52 E N 0.341 120.605 120.200 0.107 0.000 2.393 52 E HA 0.107 4.458 4.350 0.002 0.000 0.273 52 E C 0.264 176.994 176.600 0.217 0.000 0.918 52 E CA -0.539 55.930 56.400 0.116 0.000 0.773 52 E CB 1.673 31.400 29.700 0.045 0.000 1.275 52 E HN -0.006 nan 8.360 nan 0.000 0.451 53 K N 0.933 121.479 120.400 0.243 0.000 2.026 53 K HA -0.143 4.178 4.320 0.002 0.000 0.208 53 K C -0.045 176.882 176.600 0.544 0.000 1.048 53 K CA 1.503 58.027 56.287 0.394 0.000 0.929 53 K CB 0.194 32.852 32.500 0.264 0.000 0.713 53 K HN 0.449 nan 8.250 nan 0.000 0.439 54 Y N 1.073 121.454 120.300 0.134 0.000 2.441 54 Y HA 0.302 4.854 4.550 0.002 0.000 0.345 54 Y C -2.792 173.014 175.900 -0.157 0.000 1.129 54 Y CA -2.857 55.212 58.100 -0.052 0.000 1.333 54 Y CB 1.504 39.958 38.460 -0.010 0.000 1.104 54 Y HN 0.003 nan 8.280 nan 0.000 0.551 55 P HA 0.140 nan 4.420 nan 0.000 0.231 55 P C 0.598 177.501 177.300 -0.661 0.000 1.811 55 P CA 0.270 63.080 63.100 -0.484 0.000 1.051 55 P CB 0.794 32.314 31.700 -0.300 0.000 1.951 56 E N 2.202 121.830 120.200 -0.953 0.000 2.049 56 E HA -0.247 4.104 4.350 0.002 0.000 0.198 56 E C 1.427 177.818 176.600 -0.349 0.000 1.007 56 E CA 1.444 57.370 56.400 -0.790 0.000 0.809 56 E CB -0.013 29.303 29.700 -0.640 0.000 0.749 56 E HN 0.367 nan 8.360 nan 0.000 0.450 57 E N -0.050 119.995 120.200 -0.258 0.000 2.085 57 E HA -0.245 4.106 4.350 0.002 0.000 0.194 57 E C 2.122 178.636 176.600 -0.144 0.000 0.994 57 E CA 1.308 57.616 56.400 -0.154 0.000 0.801 57 E CB -0.072 29.559 29.700 -0.114 0.000 0.743 57 E HN 0.354 nan 8.360 nan 0.000 0.453 58 E N 0.573 120.671 120.200 -0.171 0.000 2.106 58 E HA -0.150 4.201 4.350 0.002 0.000 0.192 58 E C 2.144 178.644 176.600 -0.166 0.000 0.984 58 E CA 0.525 56.834 56.400 -0.151 0.000 0.806 58 E CB 0.068 29.683 29.700 -0.143 0.000 0.750 58 E HN 0.167 nan 8.360 nan 0.000 0.458 59 L N 0.343 121.444 121.223 -0.203 0.000 2.056 59 L HA -0.173 4.168 4.340 0.002 0.000 0.207 59 L C 2.463 179.274 176.870 -0.098 0.000 1.078 59 L CA 0.758 55.501 54.840 -0.163 0.000 0.749 59 L CB -0.333 41.608 42.059 -0.197 0.000 0.901 59 L HN 0.247 nan 8.230 nan 0.000 0.433 60 L N -0.281 120.888 121.223 -0.090 0.000 2.012 60 L HA -0.270 4.071 4.340 0.002 0.000 0.210 60 L C 2.461 179.302 176.870 -0.049 0.000 1.073 60 L CA 1.581 56.393 54.840 -0.047 0.000 0.748 60 L CB -0.729 41.306 42.059 -0.040 0.000 0.891 60 L HN 0.451 nan 8.230 nan 0.000 0.431 61 N N 0.654 119.311 118.700 -0.070 0.000 2.223 61 N HA -0.170 4.571 4.740 0.002 0.000 0.185 61 N C 1.686 177.148 175.510 -0.080 0.000 1.016 61 N CA 0.972 53.982 53.050 -0.066 0.000 0.863 61 N CB 0.094 38.538 38.487 -0.072 0.000 0.983 61 N HN 0.322 nan 8.380 nan 0.000 0.429 62 L N 0.892 122.046 121.223 -0.115 0.000 2.612 62 L HA 0.112 4.453 4.340 0.002 0.000 0.230 62 L C -0.065 176.761 176.870 -0.074 0.000 1.140 62 L CA -0.044 54.705 54.840 -0.151 0.000 0.896 62 L CB -0.243 41.652 42.059 -0.274 0.000 1.065 62 L HN 0.124 nan 8.230 nan 0.000 0.447 63 N N 0.180 118.859 118.700 -0.034 0.000 2.740 63 N HA -0.172 4.569 4.740 0.002 0.000 0.248 63 N C 0.187 175.714 175.510 0.028 0.000 1.062 63 N CA 0.901 53.956 53.050 0.009 0.000 0.704 63 N CB -1.064 37.438 38.487 0.026 0.000 0.968 63 N HN 0.379 nan 8.380 nan 0.000 0.547 64 A N -0.396 122.431 122.820 0.012 0.000 2.371 64 A HA 0.561 4.883 4.320 0.002 0.000 0.257 64 A C 0.561 178.178 177.584 0.055 0.000 1.089 64 A CA -0.201 51.855 52.037 0.031 0.000 0.794 64 A CB 1.013 20.024 19.000 0.018 0.000 1.029 64 A HN 0.090 nan 8.150 nan 0.000 0.488 65 V N 2.834 122.777 119.914 0.048 0.000 2.495 65 V HA 0.330 4.452 4.120 0.002 0.000 0.298 65 V C -0.176 175.929 176.094 0.019 0.000 1.031 65 V CA -0.500 61.833 62.300 0.055 0.000 0.871 65 V CB 1.666 33.520 31.823 0.050 0.000 0.988 65 V HN 0.653 nan 8.190 nan 0.000 0.432 66 V N 5.917 125.842 119.914 0.019 0.000 2.432 66 V HA 0.335 4.457 4.120 0.002 0.000 0.275 66 V C -0.012 175.935 176.094 -0.245 0.000 1.043 66 V CA -0.400 61.853 62.300 -0.079 0.000 0.925 66 V CB 1.869 33.655 31.823 -0.062 0.000 0.985 66 V HN 0.612 nan 8.190 nan 0.000 0.466 67 V N 8.807 128.562 119.914 -0.265 0.000 2.364 67 V HA 0.319 4.441 4.120 0.002 0.000 0.272 67 V C -1.960 173.887 176.094 -0.411 0.000 1.036 67 V CA -1.646 60.495 62.300 -0.265 0.000 0.880 67 V CB 1.453 33.167 31.823 -0.182 0.000 0.991 67 V HN 0.746 nan 8.190 nan 0.000 0.460 68 P HA 0.349 nan 4.420 nan 0.000 0.274 68 P C -0.333 176.868 177.300 -0.165 0.000 1.231 68 P CA 0.074 62.913 63.100 -0.434 0.000 0.790 68 P CB 1.375 32.841 31.700 -0.390 0.000 0.951 69 T N -2.962 111.540 114.554 -0.087 0.000 2.778 69 T HA 0.505 4.856 4.350 0.002 0.000 0.293 69 T C 1.400 175.918 174.700 -0.304 0.000 1.144 69 T CA -0.249 61.723 62.100 -0.213 0.000 1.010 69 T CB 0.840 69.595 68.868 -0.189 0.000 1.325 69 T HN 0.309 nan 8.240 nan 0.000 0.515 70 G N 0.195 108.503 108.800 -0.821 0.000 2.479 70 G HA2 -0.050 3.911 3.960 0.002 0.000 0.220 70 G HA3 -0.050 3.911 3.960 0.002 0.000 0.220 70 G C 1.303 176.093 174.900 -0.183 0.000 1.115 70 G CA 1.043 45.889 45.100 -0.424 0.000 0.757 70 G HN 0.633 nan 8.290 nan 0.000 0.560 71 S N -0.450 115.182 115.700 -0.112 0.000 2.370 71 S HA 0.125 4.596 4.470 0.002 0.000 0.214 71 S C 1.726 176.299 174.600 -0.046 0.000 1.033 71 S CA 0.150 58.405 58.200 0.091 0.000 0.941 71 S CB -0.381 63.061 63.200 0.404 0.000 0.886 71 S HN 0.315 nan 8.310 nan 0.000 0.521 72 F N 3.633 123.477 119.950 -0.177 0.000 2.050 72 F HA -0.338 4.190 4.527 0.003 0.000 0.294 72 F C 2.290 177.977 175.800 -0.189 0.000 1.113 72 F CA 2.417 60.274 58.000 -0.238 0.000 1.225 72 F CB -0.929 38.036 39.000 -0.058 0.000 0.953 72 F HN 0.108 nan 8.300 nan 0.000 0.501 73 V N -0.754 119.186 119.914 0.043 0.000 2.287 73 V HA -0.197 3.924 4.120 0.002 0.000 0.248 73 V C 2.388 178.382 176.094 -0.167 0.000 1.053 73 V CA 1.955 64.228 62.300 -0.045 0.000 1.027 73 V CB -2.086 29.777 31.823 0.066 0.000 0.646 73 V HN 0.518 nan 8.190 nan 0.000 0.447 74 A N -0.042 122.664 122.820 -0.190 0.000 1.832 74 A HA -0.191 4.130 4.320 0.002 0.000 0.214 74 A C 2.187 179.593 177.584 -0.298 0.000 1.200 74 A CA 1.801 53.684 52.037 -0.255 0.000 0.610 74 A CB -1.246 17.554 19.000 -0.334 0.000 0.842 74 A HN 0.750 nan 8.150 nan 0.000 0.444 75 H N -1.184 117.752 119.070 -0.225 0.000 2.518 75 H HA -0.037 4.520 4.556 0.002 0.000 0.289 75 H C 1.522 176.680 175.328 -0.283 0.000 1.051 75 H CA 1.520 57.418 56.048 -0.250 0.000 1.280 75 H CB 0.014 29.555 29.762 -0.367 0.000 1.380 75 H HN 0.332 nan 8.280 nan 0.000 0.566 76 L N -1.070 119.983 121.223 -0.284 0.000 2.425 76 L HA 0.263 4.605 4.340 0.002 0.000 0.215 76 L C 0.963 177.695 176.870 -0.230 0.000 1.065 76 L CA 0.978 55.628 54.840 -0.317 0.000 0.842 76 L CB 0.292 41.980 42.059 -0.619 0.000 1.033 76 L HN 0.348 nan 8.230 nan 0.000 0.474 77 G N -0.582 108.093 108.800 -0.208 0.000 2.785 77 G HA2 -0.181 3.780 3.960 0.002 0.000 0.686 77 G HA3 -0.181 3.780 3.960 0.002 0.000 0.686 77 G C 0.647 175.466 174.900 -0.135 0.000 1.155 77 G CA -0.226 44.789 45.100 -0.141 0.000 0.760 77 G HN 0.046 nan 8.290 nan 0.000 0.624 78 I N 0.503 121.016 120.570 -0.095 0.000 2.208 78 I HA -0.202 3.969 4.170 0.002 0.000 0.245 78 I C 2.664 178.729 176.117 -0.086 0.000 1.097 78 I CA 2.086 63.339 61.300 -0.079 0.000 1.363 78 I CB -0.137 37.825 38.000 -0.063 0.000 1.051 78 I HN 0.745 nan 8.210 nan 0.000 0.413 79 E N 1.121 121.273 120.200 -0.080 0.000 2.077 79 E HA -0.231 4.120 4.350 0.002 0.000 0.193 79 E C 2.099 178.651 176.600 -0.079 0.000 0.989 79 E CA 1.160 57.518 56.400 -0.071 0.000 0.800 79 E CB -0.332 29.335 29.700 -0.056 0.000 0.746 79 E HN 0.432 nan 8.360 nan 0.000 0.452 80 L N -0.495 120.667 121.223 -0.103 0.000 2.012 80 L HA -0.204 4.138 4.340 0.002 0.000 0.210 80 L C 2.130 178.895 176.870 -0.174 0.000 1.073 80 L CA 1.356 56.116 54.840 -0.133 0.000 0.748 80 L CB -0.236 41.714 42.059 -0.182 0.000 0.891 80 L HN 0.077 nan 8.230 nan 0.000 0.431 81 V N -0.025 119.783 119.914 -0.176 0.000 2.295 81 V HA -0.288 3.834 4.120 0.002 0.000 0.246 81 V C 2.379 178.420 176.094 -0.089 0.000 1.049 81 V CA 2.161 64.406 62.300 -0.092 0.000 1.024 81 V CB -0.699 31.139 31.823 0.024 0.000 0.648 81 V HN 0.498 nan 8.190 nan 0.000 0.447 82 E N 0.372 120.509 120.200 -0.106 0.000 2.209 82 E HA -0.211 4.140 4.350 0.002 0.000 0.196 82 E C 1.644 178.200 176.600 -0.073 0.000 0.993 82 E CA 1.527 57.860 56.400 -0.111 0.000 0.819 82 E CB -0.245 29.399 29.700 -0.093 0.000 0.745 82 E HN 0.738 nan 8.360 nan 0.000 0.477 83 N N -0.286 118.384 118.700 -0.050 0.000 2.280 83 N HA 0.093 4.834 4.740 0.002 0.000 0.192 83 N C -0.055 175.473 175.510 0.030 0.000 1.109 83 N CA -0.347 52.696 53.050 -0.012 0.000 0.855 83 N CB 0.274 38.758 38.487 -0.005 0.000 0.974 83 N HN 0.020 nan 8.380 nan 0.000 0.482 84 M N 1.036 120.650 119.600 0.023 0.000 2.248 84 M HA -0.045 4.436 4.480 0.002 0.000 0.343 84 M C 1.005 177.394 176.300 0.148 0.000 1.243 84 M CA 0.894 56.263 55.300 0.115 0.000 1.025 84 M CB 0.645 33.300 32.600 0.092 0.000 1.759 84 M HN 0.057 nan 8.290 nan 0.000 0.452 85 K N 1.619 122.139 120.400 0.200 0.000 2.323 85 K HA 0.135 4.456 4.320 0.002 0.000 0.197 85 K C -0.020 176.667 176.600 0.145 0.000 1.043 85 K CA 0.200 56.568 56.287 0.135 0.000 0.997 85 K CB 0.356 32.914 32.500 0.096 0.000 0.807 85 K HN 0.459 nan 8.250 nan 0.000 0.497 86 V N 4.167 124.207 119.914 0.210 0.000 2.585 86 V HA 0.042 4.163 4.120 0.002 0.000 0.296 86 V C -2.261 173.950 176.094 0.196 0.000 1.035 86 V CA -1.576 60.836 62.300 0.187 0.000 1.084 86 V CB 0.385 32.348 31.823 0.234 0.000 0.953 86 V HN 0.057 nan 8.190 nan 0.000 0.483 87 P HA 0.010 nan 4.420 nan 0.000 0.264 87 P C -1.125 176.315 177.300 0.233 0.000 1.183 87 P CA 0.409 63.621 63.100 0.186 0.000 0.763 87 P CB 0.087 31.878 31.700 0.151 0.000 0.807 88 Y N 4.063 124.427 120.300 0.107 0.000 2.341 88 Y HA 0.482 5.033 4.550 0.002 0.000 0.338 88 Y C -0.856 175.123 175.900 0.131 0.000 0.965 88 Y CA -1.459 56.691 58.100 0.083 0.000 1.108 88 Y CB 0.711 39.198 38.460 0.045 0.000 1.180 88 Y HN 0.202 nan 8.280 nan 0.000 0.458 89 F N 6.923 126.757 119.950 -0.194 0.000 2.466 89 F HA 0.563 5.091 4.527 0.002 0.000 0.363 89 F C 0.420 176.150 175.800 -0.117 0.000 1.109 89 F CA 1.089 59.060 58.000 -0.049 0.000 1.161 89 F CB -0.296 38.660 39.000 -0.074 0.000 1.117 89 F HN 0.797 nan 8.300 nan 0.000 0.539 90 G N 4.380 112.881 108.800 -0.498 0.000 2.373 90 G HA2 -0.094 3.867 3.960 0.002 0.000 0.634 90 G HA3 -0.094 3.867 3.960 0.002 0.000 0.634 90 G C -1.757 172.804 174.900 -0.564 0.000 1.267 90 G CA -1.004 43.578 45.100 -0.864 0.000 1.008 90 G HN 0.829 nan 8.290 nan 0.000 0.497 91 N N 0.648 118.791 118.700 -0.928 0.000 2.485 91 N HA 0.328 5.070 4.740 0.002 0.000 0.243 91 N C 1.509 176.807 175.510 -0.353 0.000 0.987 91 N CA -0.137 52.540 53.050 -0.622 0.000 0.940 91 N CB 1.131 39.118 38.487 -0.834 0.000 1.122 91 N HN 0.742 nan 8.380 nan 0.000 0.509 92 K N 2.700 122.825 120.400 -0.459 0.000 2.442 92 K HA -0.014 4.307 4.320 0.002 0.000 0.198 92 K C 1.160 177.589 176.600 -0.285 0.000 1.042 92 K CA 0.510 56.423 56.287 -0.624 0.000 0.958 92 K CB 0.277 32.157 32.500 -1.033 0.000 0.766 92 K HN 0.374 nan 8.250 nan 0.000 0.474 93 R N 1.330 121.709 120.500 -0.201 0.000 2.152 93 R HA -0.085 4.256 4.340 0.002 0.000 0.232 93 R C 2.358 178.655 176.300 -0.004 0.000 1.117 93 R CA 1.410 57.459 56.100 -0.085 0.000 0.981 93 R CB -0.405 29.849 30.300 -0.077 0.000 0.870 93 R HN 0.317 nan 8.270 nan 0.000 0.451 94 V N -1.485 118.371 119.914 -0.096 0.000 2.970 94 V HA -0.097 4.024 4.120 0.002 0.000 0.260 94 V C 1.832 177.992 176.094 0.110 0.000 1.100 94 V CA 1.209 63.484 62.300 -0.042 0.000 1.122 94 V CB -0.503 31.247 31.823 -0.122 0.000 0.721 94 V HN 0.188 nan 8.190 nan 0.000 0.483 95 L N -0.070 121.185 121.223 0.052 0.000 2.042 95 L HA -0.143 4.199 4.340 0.002 0.000 0.210 95 L C 3.139 180.045 176.870 0.060 0.000 1.076 95 L CA 2.259 57.136 54.840 0.063 0.000 0.749 95 L CB -0.677 41.391 42.059 0.014 0.000 0.893 95 L HN 0.254 nan 8.230 nan 0.000 0.432 96 R N -1.003 119.511 120.500 0.022 0.000 2.075 96 R HA -0.165 4.177 4.340 0.002 0.000 0.232 96 R C 2.130 178.392 176.300 -0.063 0.000 1.126 96 R CA 1.689 57.750 56.100 -0.065 0.000 0.963 96 R CB -0.409 29.791 30.300 -0.167 0.000 0.858 96 R HN 0.363 nan 8.270 nan 0.000 0.435 97 W N 1.725 123.001 121.300 -0.040 0.000 2.425 97 W HA -0.140 4.521 4.660 0.002 0.000 0.277 97 W C 2.143 178.788 176.519 0.209 0.000 1.231 97 W CA 1.320 58.667 57.345 0.004 0.000 1.248 97 W CB 0.024 29.347 29.460 -0.228 0.000 1.117 97 W HN 0.309 nan 8.180 nan 0.000 0.568 98 E N -0.572 119.877 120.200 0.415 0.000 2.318 98 E HA -0.068 4.283 4.350 0.002 0.000 0.193 98 E C 1.926 178.627 176.600 0.168 0.000 0.998 98 E CA 1.309 57.910 56.400 0.335 0.000 0.859 98 E CB -0.416 29.467 29.700 0.305 0.000 0.812 98 E HN 0.142 nan 8.360 nan 0.000 0.492 99 S N 0.347 116.112 115.700 0.107 0.000 2.427 99 S HA -0.071 4.400 4.470 0.002 0.000 0.224 99 S C 0.977 175.586 174.600 0.015 0.000 1.047 99 S CA 0.179 58.407 58.200 0.046 0.000 0.953 99 S CB -0.292 62.917 63.200 0.016 0.000 0.824 99 S HN 0.218 nan 8.310 nan 0.000 0.502 100 D N 1.873 122.263 120.400 -0.018 0.000 2.358 100 D HA 0.113 4.755 4.640 0.002 0.000 0.258 100 D C 1.085 177.370 176.300 -0.025 0.000 1.223 100 D CA -0.096 53.870 54.000 -0.057 0.000 0.886 100 D CB 0.826 41.540 40.800 -0.144 0.000 1.120 100 D HN 0.254 nan 8.370 nan 0.000 0.482 101 R N 3.797 124.284 120.500 -0.021 0.000 2.103 101 R HA -0.179 4.162 4.340 0.002 0.000 0.242 101 R C 1.285 177.582 176.300 -0.005 0.000 1.142 101 R CA 1.327 57.423 56.100 -0.006 0.000 0.960 101 R CB 0.132 30.422 30.300 -0.017 0.000 0.858 101 R HN 0.494 nan 8.270 nan 0.000 0.439 102 N N 0.453 119.132 118.700 -0.035 0.000 2.216 102 N HA -0.113 4.628 4.740 0.002 0.000 0.183 102 N C 1.894 177.387 175.510 -0.028 0.000 1.017 102 N CA 1.012 54.040 53.050 -0.037 0.000 0.861 102 N CB -0.130 38.319 38.487 -0.064 0.000 0.986 102 N HN 0.264 nan 8.380 nan 0.000 0.428 103 L N 1.169 122.336 121.223 -0.093 0.000 2.056 103 L HA -0.094 4.248 4.340 0.002 0.000 0.207 103 L C 2.464 179.487 176.870 0.255 0.000 1.078 103 L CA 1.027 55.791 54.840 -0.127 0.000 0.749 103 L CB -0.363 41.364 42.059 -0.553 0.000 0.901 103 L HN 0.216 nan 8.230 nan 0.000 0.433 104 E N 0.600 120.931 120.200 0.218 0.000 2.077 104 E HA -0.283 4.068 4.350 0.002 0.000 0.193 104 E C 2.364 179.090 176.600 0.210 0.000 0.989 104 E CA 1.185 57.758 56.400 0.288 0.000 0.800 104 E CB 0.055 29.849 29.700 0.157 0.000 0.746 104 E HN 0.272 nan 8.360 nan 0.000 0.452 105 R N 0.857 121.429 120.500 0.121 0.000 2.081 105 R HA -0.179 4.162 4.340 0.002 0.000 0.235 105 R C 2.467 178.836 176.300 0.115 0.000 1.131 105 R CA 1.895 58.039 56.100 0.074 0.000 0.960 105 R CB -0.148 30.169 30.300 0.028 0.000 0.856 105 R HN 0.012 nan 8.270 nan 0.000 0.436 106 K N -0.364 120.139 120.400 0.171 0.000 2.057 106 K HA -0.213 4.108 4.320 0.002 0.000 0.207 106 K C 1.940 178.712 176.600 0.287 0.000 1.049 106 K CA 1.576 57.988 56.287 0.209 0.000 0.931 106 K CB -0.381 32.270 32.500 0.251 0.000 0.714 106 K HN 0.264 nan 8.250 nan 0.000 0.440 107 W N 1.864 123.254 121.300 0.149 0.000 2.332 107 W HA -0.192 4.469 4.660 0.002 0.000 0.321 107 W C 1.647 178.148 176.519 -0.031 0.000 1.219 107 W CA 1.348 58.714 57.345 0.034 0.000 1.277 107 W CB -0.880 28.618 29.460 0.064 0.000 1.161 107 W HN 0.078 nan 8.180 nan 0.000 0.476 108 L N 0.536 121.828 121.223 0.115 0.000 2.083 108 L HA -0.225 4.117 4.340 0.002 0.000 0.209 108 L C 2.649 179.505 176.870 -0.023 0.000 1.083 108 L CA 1.865 56.659 54.840 -0.077 0.000 0.752 108 L CB -0.948 41.037 42.059 -0.123 0.000 0.899 108 L HN -0.065 nan 8.230 nan 0.000 0.433 109 K N 0.829 121.245 120.400 0.026 0.000 2.025 109 K HA -0.247 4.075 4.320 0.002 0.000 0.207 109 K C 2.249 178.861 176.600 0.019 0.000 1.049 109 K CA 1.546 57.840 56.287 0.010 0.000 0.933 109 K CB 0.014 32.524 32.500 0.017 0.000 0.714 109 K HN 0.069 nan 8.250 nan 0.000 0.438 110 K N 0.063 120.497 120.400 0.056 0.000 2.097 110 K HA -0.091 4.231 4.320 0.002 0.000 0.206 110 K C 1.516 178.133 176.600 0.027 0.000 1.049 110 K CA 1.331 57.643 56.287 0.042 0.000 0.933 110 K CB -0.127 32.404 32.500 0.051 0.000 0.717 110 K HN 0.224 nan 8.250 nan 0.000 0.442 111 A N 0.343 123.186 122.820 0.039 0.000 2.259 111 A HA 0.195 4.516 4.320 0.002 0.000 0.208 111 A C 1.052 178.615 177.584 -0.035 0.000 1.201 111 A CA 0.608 52.642 52.037 -0.005 0.000 0.824 111 A CB -0.631 18.343 19.000 -0.043 0.000 0.838 111 A HN 0.516 nan 8.150 nan 0.000 0.485 112 G N -0.040 108.742 108.800 -0.030 0.000 2.323 112 G HA2 -0.207 3.754 3.960 0.002 0.000 0.292 112 G HA3 -0.207 3.754 3.960 0.002 0.000 0.292 112 G C -0.103 174.762 174.900 -0.058 0.000 1.040 112 G CA 0.393 45.471 45.100 -0.038 0.000 0.942 112 G HN 0.331 nan 8.290 nan 0.000 0.506 113 I N -0.097 120.423 120.570 -0.083 0.000 2.353 113 I HA 0.343 4.515 4.170 0.002 0.000 0.293 113 I C 0.926 176.960 176.117 -0.139 0.000 0.992 113 I CA -1.499 59.727 61.300 -0.123 0.000 1.268 113 I CB 1.438 39.337 38.000 -0.169 0.000 1.387 113 I HN 0.270 nan 8.210 nan 0.000 0.478 114 R N 6.383 126.784 120.500 -0.164 0.000 2.421 114 R HA 0.351 4.692 4.340 0.002 0.000 0.305 114 R C -0.885 175.281 176.300 -0.223 0.000 1.039 114 R CA 0.046 56.041 56.100 -0.174 0.000 1.003 114 R CB 0.032 30.223 30.300 -0.180 0.000 0.959 114 R HN 0.521 nan 8.270 nan 0.000 0.427 115 V N 2.106 121.926 119.914 -0.156 0.000 3.102 115 V HA 0.754 4.876 4.120 0.002 0.000 0.312 115 V C -2.528 173.524 176.094 -0.070 0.000 1.135 115 V CA -2.911 59.314 62.300 -0.125 0.000 1.022 115 V CB 1.944 33.712 31.823 -0.092 0.000 1.056 115 V HN 0.693 nan 8.190 nan 0.000 0.436 116 P HA 0.198 nan 4.420 nan 0.000 0.267 116 P C -0.364 176.913 177.300 -0.038 0.000 1.205 116 P CA 0.168 63.275 63.100 0.011 0.000 0.765 116 P CB 0.302 32.041 31.700 0.065 0.000 0.828 117 E N 2.268 122.432 120.200 -0.060 0.000 2.415 117 E HA 0.119 4.470 4.350 0.002 0.000 0.263 117 E C -0.801 175.681 176.600 -0.196 0.000 0.995 117 E CA -0.330 55.968 56.400 -0.169 0.000 0.915 117 E CB 0.451 30.002 29.700 -0.250 0.000 0.951 117 E HN 0.115 nan 8.360 nan 0.000 0.449 118 V N 5.623 125.394 119.914 -0.238 0.000 2.439 118 V HA 0.166 4.287 4.120 0.002 0.000 0.282 118 V C -0.835 175.078 176.094 -0.300 0.000 1.039 118 V CA -0.385 61.813 62.300 -0.171 0.000 0.913 118 V CB 0.715 32.472 31.823 -0.109 0.000 0.983 118 V HN 0.570 nan 8.190 nan 0.000 0.460 119 Y N 2.950 123.190 120.300 -0.100 0.000 2.342 119 Y HA 0.370 4.921 4.550 0.002 0.000 0.338 119 Y C 1.262 177.088 175.900 -0.123 0.000 0.965 119 Y CA -0.530 57.502 58.100 -0.114 0.000 1.159 119 Y CB 1.482 39.852 38.460 -0.150 0.000 1.157 119 Y HN 0.596 nan 8.280 nan 0.000 0.486 120 E N 0.865 121.075 120.200 0.015 0.000 2.158 120 E HA -0.087 4.265 4.350 0.002 0.000 0.191 120 E C -0.220 176.372 176.600 -0.013 0.000 0.982 120 E CA 0.832 57.227 56.400 -0.009 0.000 0.823 120 E CB 0.319 30.009 29.700 -0.016 0.000 0.766 120 E HN 0.528 nan 8.360 nan 0.000 0.468 121 D N -0.232 120.169 120.400 0.002 0.000 2.481 121 D HA 0.167 4.808 4.640 0.002 0.000 0.246 121 D C -2.067 174.170 176.300 -0.105 0.000 1.109 121 D CA -2.538 51.453 54.000 -0.015 0.000 0.845 121 D CB 1.953 42.774 40.800 0.034 0.000 1.160 121 D HN -0.296 nan 8.370 nan 0.000 0.534 122 P HA -0.073 nan 4.420 nan 0.000 0.219 122 P C 0.441 177.552 177.300 -0.315 0.000 1.146 122 P CA 0.779 63.476 63.100 -0.672 0.000 0.808 122 P CB 0.389 31.265 31.700 -1.374 0.000 0.779 123 D N -1.009 119.382 120.400 -0.014 0.000 2.371 123 D HA -0.076 4.565 4.640 0.002 0.000 0.221 123 D C 0.806 177.123 176.300 0.029 0.000 0.986 123 D CA 0.837 54.891 54.000 0.090 0.000 0.899 123 D CB -0.327 40.575 40.800 0.170 0.000 0.902 123 D HN 0.214 nan 8.370 nan 0.000 0.530 124 D N 0.069 120.472 120.400 0.005 0.000 2.339 124 D HA 0.087 4.728 4.640 0.002 0.000 0.217 124 D C 0.746 177.060 176.300 0.024 0.000 1.050 124 D CA -0.127 53.915 54.000 0.071 0.000 0.856 124 D CB 0.764 41.662 40.800 0.163 0.000 0.922 124 D HN 0.259 nan 8.370 nan 0.000 0.518 125 I N 2.450 122.884 120.570 -0.227 0.000 2.587 125 I HA -0.064 4.107 4.170 0.002 0.000 0.284 125 I C 1.646 177.647 176.117 -0.194 0.000 1.134 125 I CA 0.424 61.435 61.300 -0.482 0.000 1.410 125 I CB 0.689 38.384 38.000 -0.509 0.000 1.392 125 I HN -0.059 nan 8.210 nan 0.000 0.545 126 E N 7.035 127.161 120.200 -0.124 0.000 2.606 126 E HA 0.100 4.452 4.350 0.002 0.000 0.224 126 E C -0.363 176.234 176.600 -0.004 0.000 0.930 126 E CA -0.216 56.173 56.400 -0.017 0.000 1.125 126 E CB 0.522 30.249 29.700 0.045 0.000 1.123 126 E HN 0.712 nan 8.360 nan 0.000 0.522 127 K N 0.584 120.967 120.400 -0.030 0.000 2.477 127 K HA 0.634 4.956 4.320 0.002 0.000 0.255 127 K C -3.071 173.515 176.600 -0.023 0.000 0.952 127 K CA -2.368 53.927 56.287 0.013 0.000 0.826 127 K CB 1.660 34.206 32.500 0.076 0.000 1.331 127 K HN -0.362 nan 8.250 nan 0.000 0.437 128 P HA -0.110 nan 4.420 nan 0.000 0.263 128 P C -0.688 176.640 177.300 0.047 0.000 1.175 128 P CA -0.264 62.858 63.100 0.037 0.000 0.761 128 P CB 0.469 32.236 31.700 0.111 0.000 0.794 129 V N 1.684 121.579 119.914 -0.031 0.000 2.914 129 V HA 0.587 4.708 4.120 0.002 0.000 0.314 129 V C -0.402 175.646 176.094 -0.076 0.000 1.084 129 V CA -1.206 61.068 62.300 -0.044 0.000 0.963 129 V CB 2.311 34.017 31.823 -0.195 0.000 1.025 129 V HN 0.416 nan 8.190 nan 0.000 0.432 130 I N 2.749 123.277 120.570 -0.070 0.000 2.359 130 I HA 0.636 4.808 4.170 0.002 0.000 0.294 130 I C -0.753 175.159 176.117 -0.343 0.000 0.987 130 I CA -0.645 60.538 61.300 -0.195 0.000 1.225 130 I CB 1.507 39.448 38.000 -0.098 0.000 1.366 130 I HN 0.616 nan 8.210 nan 0.000 0.466 131 V N 7.711 127.286 119.914 -0.566 0.000 2.398 131 V HA 0.363 4.484 4.120 0.002 0.000 0.286 131 V C -0.262 175.405 176.094 -0.712 0.000 1.026 131 V CA -0.676 61.230 62.300 -0.657 0.000 0.868 131 V CB 1.337 32.543 31.823 -1.027 0.000 0.982 131 V HN 0.622 nan 8.190 nan 0.000 0.443 132 K N 6.166 126.227 120.400 -0.564 0.000 2.478 132 K HA 0.437 4.759 4.320 0.002 0.000 0.236 132 K C -2.684 173.798 176.600 -0.196 0.000 1.021 132 K CA -1.504 54.408 56.287 -0.626 0.000 1.010 132 K CB 1.581 33.611 32.500 -0.784 0.000 1.331 132 K HN 0.419 nan 8.250 nan 0.000 0.470 140 K N -0.373 119.738 120.400 -0.481 0.000 2.130 140 K HA 0.693 5.014 4.320 0.002 0.000 0.268 140 K C 1.219 177.836 176.600 0.028 0.000 0.983 140 K CA 0.396 56.579 56.287 -0.173 0.000 0.893 140 K CB 1.734 34.194 32.500 -0.067 0.000 1.066 140 K HN 1.093 nan 8.250 nan 0.000 0.450 141 G N 0.896 109.741 108.800 0.075 0.000 2.179 141 G HA2 -0.257 3.704 3.960 0.002 0.000 0.260 141 G HA3 -0.257 3.704 3.960 0.002 0.000 0.260 141 G C -0.580 174.510 174.900 0.317 0.000 0.977 141 G CA 0.242 45.442 45.100 0.166 0.000 0.641 141 G HN 0.512 nan 8.290 nan 0.000 0.533 142 Y N 0.577 120.891 120.300 0.023 0.000 2.526 142 Y HA 0.498 5.049 4.550 0.002 0.000 0.330 142 Y C 0.846 176.755 175.900 0.015 0.000 1.156 142 Y CA -0.712 57.364 58.100 -0.039 0.000 1.419 142 Y CB -0.258 38.181 38.460 -0.036 0.000 1.250 142 Y HN 0.439 nan 8.280 nan 0.000 0.540 143 F N 0.644 120.580 119.950 -0.023 0.000 2.662 143 F HA 0.779 5.307 4.527 0.002 0.000 0.312 143 F C -1.922 173.825 175.800 -0.090 0.000 1.113 143 F CA -1.703 56.236 58.000 -0.101 0.000 0.951 143 F CB 0.911 39.781 39.000 -0.216 0.000 1.344 143 F HN 0.132 nan 8.300 nan 0.000 0.462 144 L N 2.261 123.534 121.223 0.082 0.000 2.360 144 L HA 0.887 5.229 4.340 0.002 0.000 0.271 144 L C -0.203 176.743 176.870 0.127 0.000 1.057 144 L CA -1.160 53.649 54.840 -0.051 0.000 0.803 144 L CB 1.628 43.562 42.059 -0.207 0.000 1.207 144 L HN 0.972 nan 8.230 nan 0.000 0.445 145 A N 1.678 124.527 122.820 0.049 0.000 2.422 145 A HA 0.481 4.802 4.320 0.002 0.000 0.302 145 A C 0.077 177.678 177.584 0.028 0.000 1.041 145 A CA -0.667 51.436 52.037 0.110 0.000 0.708 145 A CB 1.551 20.678 19.000 0.213 0.000 1.257 145 A HN 0.839 nan 8.150 nan 0.000 0.414 146 K N 0.329 120.752 120.400 0.038 0.000 2.137 146 K HA 0.073 4.395 4.320 0.002 0.000 0.202 146 K C -0.274 176.324 176.600 -0.005 0.000 1.052 146 K CA 1.669 57.966 56.287 0.016 0.000 0.961 146 K CB 0.032 32.550 32.500 0.030 0.000 0.741 146 K HN 0.927 nan 8.250 nan 0.000 0.452 147 D N -2.935 117.471 120.400 0.010 0.000 2.692 147 D HA 0.109 4.750 4.640 0.002 0.000 0.303 147 D C -2.588 173.727 176.300 0.026 0.000 1.278 147 D CA -1.580 52.418 54.000 -0.003 0.000 0.852 147 D CB 0.940 41.755 40.800 0.025 0.000 1.375 147 D HN -0.374 nan 8.370 nan 0.000 0.453 148 P HA -0.126 nan 4.420 nan 0.000 0.216 148 P C 0.737 178.203 177.300 0.276 0.000 1.153 148 P CA 1.498 64.659 63.100 0.102 0.000 0.858 148 P CB 0.191 31.992 31.700 0.168 0.000 0.789 149 E N -0.671 119.668 120.200 0.231 0.000 2.051 149 E HA -0.197 4.155 4.350 0.002 0.000 0.192 149 E C 1.854 178.571 176.600 0.196 0.000 0.991 149 E CA 1.368 57.909 56.400 0.236 0.000 0.799 149 E CB -1.061 28.723 29.700 0.139 0.000 0.748 149 E HN 0.250 nan 8.360 nan 0.000 0.449 150 D N -0.665 119.818 120.400 0.138 0.000 2.117 150 D HA -0.172 4.469 4.640 0.002 0.000 0.197 150 D C 1.610 177.981 176.300 0.118 0.000 0.987 150 D CA 0.729 54.792 54.000 0.105 0.000 0.829 150 D CB -0.178 40.676 40.800 0.089 0.000 0.961 150 D HN 0.164 nan 8.370 nan 0.000 0.460 151 F N -0.521 119.414 119.950 -0.026 0.000 2.069 151 F HA -0.134 4.394 4.527 0.002 0.000 0.298 151 F C 1.816 177.549 175.800 -0.112 0.000 1.113 151 F CA 1.690 59.624 58.000 -0.110 0.000 1.214 151 F CB -0.578 38.201 39.000 -0.369 0.000 0.978 151 F HN 0.046 nan 8.300 nan 0.000 0.474 152 W N 0.654 122.063 121.300 0.182 0.000 2.402 152 W HA -0.050 4.611 4.660 0.002 0.000 0.286 152 W C 2.598 179.061 176.519 -0.093 0.000 1.221 152 W CA 0.883 58.259 57.345 0.053 0.000 1.257 152 W CB -0.355 29.190 29.460 0.141 0.000 1.120 152 W HN -0.143 nan 8.180 nan 0.000 0.551 153 R N 0.608 121.174 120.500 0.110 0.000 2.081 153 R HA -0.121 4.220 4.340 0.002 0.000 0.235 153 R C 1.935 178.105 176.300 -0.217 0.000 1.131 153 R CA 1.424 57.502 56.100 -0.037 0.000 0.960 153 R CB -0.406 29.873 30.300 -0.035 0.000 0.856 153 R HN 0.196 nan 8.270 nan 0.000 0.436 154 K N 0.138 120.370 120.400 -0.280 0.000 2.155 154 K HA 0.018 4.339 4.320 0.002 0.000 0.203 154 K C 2.084 178.371 176.600 -0.521 0.000 1.052 154 K CA 0.973 56.942 56.287 -0.529 0.000 0.948 154 K CB 0.001 32.294 32.500 -0.345 0.000 0.728 154 K HN 0.115 nan 8.250 nan 0.000 0.448 155 A N 1.527 124.093 122.820 -0.423 0.000 1.933 155 A HA -0.230 4.091 4.320 0.002 0.000 0.218 155 A C 2.046 179.551 177.584 -0.131 0.000 1.175 155 A CA 1.600 53.454 52.037 -0.306 0.000 0.628 155 A CB -0.334 18.408 19.000 -0.430 0.000 0.814 155 A HN 0.374 nan 8.150 nan 0.000 0.444 156 E N -0.327 119.801 120.200 -0.121 0.000 2.046 156 E HA -0.186 4.166 4.350 0.002 0.000 0.190 156 E C 2.103 178.586 176.600 -0.195 0.000 0.982 156 E CA 1.298 57.640 56.400 -0.097 0.000 0.800 156 E CB -0.128 29.534 29.700 -0.063 0.000 0.756 156 E HN 0.600 nan 8.360 nan 0.000 0.449 157 K N -0.623 119.549 120.400 -0.380 0.000 2.025 157 K HA -0.131 4.190 4.320 0.002 0.000 0.207 157 K C 1.654 177.961 176.600 -0.488 0.000 1.049 157 K CA 1.525 57.486 56.287 -0.543 0.000 0.933 157 K CB -0.050 31.907 32.500 -0.905 0.000 0.714 157 K HN 0.103 nan 8.250 nan 0.000 0.438 158 F N -0.080 119.722 119.950 -0.246 0.000 2.582 158 F HA 0.167 4.695 4.527 0.002 0.000 0.290 158 F C 1.565 177.296 175.800 -0.115 0.000 1.115 158 F CA 0.321 58.184 58.000 -0.228 0.000 1.445 158 F CB 0.214 38.953 39.000 -0.435 0.000 1.126 158 F HN -0.079 nan 8.300 nan 0.000 0.574 159 L N -1.343 119.909 121.223 0.049 0.000 2.817 159 L HA 0.420 4.761 4.340 0.002 0.000 0.248 159 L C 1.562 178.458 176.870 0.042 0.000 1.133 159 L CA 0.488 55.370 54.840 0.070 0.000 0.935 159 L CB 0.078 42.194 42.059 0.095 0.000 1.266 159 L HN 0.234 nan 8.230 nan 0.000 0.535 160 G N 1.273 110.076 108.800 0.004 0.000 2.153 160 G HA2 -0.244 3.717 3.960 0.002 0.000 0.252 160 G HA3 -0.244 3.717 3.960 0.002 0.000 0.252 160 G C 0.237 175.153 174.900 0.027 0.000 0.994 160 G CA -0.240 44.863 45.100 0.005 0.000 0.698 160 G HN 0.164 nan 8.290 nan 0.000 0.521 161 I N 0.509 121.109 120.570 0.051 0.000 2.436 161 I HA 0.206 4.377 4.170 0.002 0.000 0.289 161 I C 1.248 177.419 176.117 0.091 0.000 1.083 161 I CA 0.428 61.791 61.300 0.105 0.000 1.372 161 I CB 0.975 39.094 38.000 0.198 0.000 1.408 161 I HN 0.151 nan 8.210 nan 0.000 0.516 162 K N 5.610 126.043 120.400 0.055 0.000 2.367 162 K HA 0.241 4.562 4.320 0.002 0.000 0.195 162 K C 0.231 176.821 176.600 -0.017 0.000 1.060 162 K CA 0.107 56.404 56.287 0.015 0.000 1.022 162 K CB 0.750 33.249 32.500 -0.002 0.000 0.894 162 K HN 0.492 nan 8.250 nan 0.000 0.540 163 R N 0.445 120.941 120.500 -0.006 0.000 2.686 163 R HA 0.301 4.643 4.340 0.002 0.000 0.286 163 R C 0.305 176.571 176.300 -0.057 0.000 0.969 163 R CA -0.572 55.492 56.100 -0.061 0.000 0.898 163 R CB 1.571 31.851 30.300 -0.034 0.000 1.183 163 R HN -0.145 nan 8.270 nan 0.000 0.456 164 K N 1.676 121.950 120.400 -0.210 0.000 2.147 164 K HA -0.176 4.145 4.320 0.002 0.000 0.205 164 K C 1.472 178.110 176.600 0.064 0.000 1.049 164 K CA 1.537 57.693 56.287 -0.219 0.000 0.936 164 K CB 0.235 32.480 32.500 -0.424 0.000 0.722 164 K HN 0.627 nan 8.250 nan 0.000 0.446 165 E N 0.840 121.054 120.200 0.023 0.000 2.418 165 E HA -0.176 4.175 4.350 0.002 0.000 0.197 165 E C 0.427 177.076 176.600 0.081 0.000 1.026 165 E CA 1.027 57.460 56.400 0.054 0.000 0.862 165 E CB 0.015 29.727 29.700 0.022 0.000 0.799 165 E HN 0.233 nan 8.360 nan 0.000 0.518 166 D N 0.810 121.268 120.400 0.096 0.000 2.349 166 D HA 0.059 4.701 4.640 0.002 0.000 0.215 166 D C 0.345 176.731 176.300 0.144 0.000 1.016 166 D CA -0.048 54.013 54.000 0.101 0.000 0.870 166 D CB 0.042 40.891 40.800 0.082 0.000 0.917 166 D HN 0.143 nan 8.370 nan 0.000 0.524 167 L N 1.955 123.308 121.223 0.217 0.000 2.418 167 L HA 0.130 4.471 4.340 0.002 0.000 0.274 167 L C 0.112 177.081 176.870 0.164 0.000 1.135 167 L CA 0.316 55.302 54.840 0.243 0.000 0.870 167 L CB 0.044 42.337 42.059 0.391 0.000 1.154 167 L HN -0.080 nan 8.230 nan 0.000 0.462 168 K N 2.420 122.897 120.400 0.128 0.000 2.502 168 K HA 0.526 4.847 4.320 0.002 0.000 0.257 168 K C -0.528 176.117 176.600 0.075 0.000 0.938 168 K CA -0.969 55.372 56.287 0.090 0.000 0.819 168 K CB 1.139 33.682 32.500 0.072 0.000 1.333 168 K HN 0.335 nan 8.250 nan 0.000 0.434 169 N N 1.275 120.007 118.700 0.054 0.000 2.669 169 N HA -0.177 4.565 4.740 0.002 0.000 0.266 169 N C -0.744 174.788 175.510 0.038 0.000 1.024 169 N CA 1.423 54.496 53.050 0.038 0.000 0.766 169 N CB -1.083 37.424 38.487 0.034 0.000 0.898 169 N HN 0.687 nan 8.380 nan 0.000 0.548 170 I N -2.756 117.833 120.570 0.032 0.000 2.892 170 I HA 0.505 4.676 4.170 0.002 0.000 0.306 170 I C -0.312 175.787 176.117 -0.030 0.000 1.078 170 I CA -0.817 60.490 61.300 0.012 0.000 1.032 170 I CB 1.927 39.960 38.000 0.056 0.000 1.229 170 I HN 0.049 nan 8.210 nan 0.000 0.435 171 Q N 3.968 123.718 119.800 -0.083 0.000 2.293 171 Q HA 0.705 5.046 4.340 0.002 0.000 0.261 171 Q C -1.153 174.759 176.000 -0.147 0.000 0.960 171 Q CA -0.616 55.119 55.803 -0.113 0.000 0.882 171 Q CB 2.912 31.560 28.738 -0.149 0.000 1.275 171 Q HN 0.603 nan 8.270 nan 0.000 0.445 172 I N 2.062 122.567 120.570 -0.109 0.000 2.418 172 I HA 0.332 4.503 4.170 0.002 0.000 0.287 172 I C -0.591 175.523 176.117 -0.006 0.000 1.008 172 I CA -0.455 60.780 61.300 -0.108 0.000 1.104 172 I CB 1.816 39.721 38.000 -0.158 0.000 1.264 172 I HN 0.450 nan 8.210 nan 0.000 0.438 173 Q N 4.464 124.254 119.800 -0.017 0.000 2.359 173 Q HA 0.255 4.597 4.340 0.002 0.000 0.274 173 Q C -0.749 175.320 176.000 0.115 0.000 1.074 173 Q CA -0.829 55.001 55.803 0.045 0.000 0.810 173 Q CB 2.742 31.439 28.738 -0.069 0.000 1.342 173 Q HN 0.599 nan 8.270 nan 0.000 0.427 174 E N 2.540 122.866 120.200 0.210 0.000 2.694 174 E HA -0.164 4.187 4.350 0.002 0.000 0.250 174 E C -1.353 175.330 176.600 0.139 0.000 0.963 174 E CA 0.212 56.737 56.400 0.209 0.000 0.949 174 E CB 0.417 30.217 29.700 0.168 0.000 0.911 174 E HN 0.462 nan 8.360 nan 0.000 0.500 175 Y N 4.939 125.253 120.300 0.023 0.000 2.436 175 Y HA 0.282 4.833 4.550 0.002 0.000 0.336 175 Y C -1.030 174.907 175.900 0.061 0.000 1.049 175 Y CA -0.459 57.650 58.100 0.015 0.000 1.294 175 Y CB 0.711 39.172 38.460 0.001 0.000 1.179 175 Y HN 0.225 nan 8.280 nan 0.000 0.520 176 V N 8.986 128.635 119.914 -0.441 0.000 2.350 176 V HA 0.211 4.333 4.120 0.002 0.000 0.285 176 V C -0.769 175.040 176.094 -0.476 0.000 1.014 176 V CA -0.914 61.191 62.300 -0.326 0.000 0.831 176 V CB 1.085 32.883 31.823 -0.043 0.000 1.000 176 V HN 0.661 nan 8.190 nan 0.000 0.433 177 L N 5.523 126.455 121.223 -0.485 0.000 2.260 177 L HA 0.902 5.243 4.340 0.002 0.000 0.289 177 L C 0.408 177.239 176.870 -0.066 0.000 1.057 177 L CA 0.815 55.495 54.840 -0.267 0.000 0.811 177 L CB 0.540 42.531 42.059 -0.113 0.000 1.184 177 L HN 0.748 nan 8.230 nan 0.000 0.429 178 G N 3.376 112.178 108.800 0.003 0.000 2.600 178 G HA2 0.516 4.478 3.960 0.002 0.000 0.293 178 G HA3 0.516 4.478 3.960 0.002 0.000 0.293 178 G C -1.456 173.502 174.900 0.096 0.000 1.408 178 G CA -0.159 44.971 45.100 0.051 0.000 0.782 178 G HN 0.779 nan 8.290 nan 0.000 0.482 179 V N -1.185 118.803 119.914 0.124 0.000 2.498 179 V HA 0.644 4.765 4.120 0.002 0.000 0.279 179 V C -2.427 173.752 176.094 0.142 0.000 1.048 179 V CA -2.217 60.166 62.300 0.139 0.000 0.967 179 V CB 1.076 32.974 31.823 0.126 0.000 0.988 179 V HN 0.460 nan 8.190 nan 0.000 0.473 180 P HA 0.304 nan 4.420 nan 0.000 0.267 180 P C -0.697 176.668 177.300 0.109 0.000 1.205 180 P CA 0.189 63.360 63.100 0.118 0.000 0.765 180 P CB 0.865 32.749 31.700 0.307 0.000 0.828 181 V N 4.984 124.856 119.914 -0.070 0.000 2.686 181 V HA 0.340 4.461 4.120 0.002 0.000 0.306 181 V C -1.110 174.867 176.094 -0.195 0.000 1.065 181 V CA -0.439 61.873 62.300 0.020 0.000 0.894 181 V CB 1.864 33.775 31.823 0.146 0.000 1.004 181 V HN 0.342 nan 8.190 nan 0.000 0.424 182 Y N 5.365 125.704 120.300 0.065 0.000 2.749 182 Y HA 0.418 4.969 4.550 0.002 0.000 0.343 182 Y C -2.411 173.363 175.900 -0.209 0.000 1.015 182 Y CA -2.842 55.300 58.100 0.070 0.000 1.270 182 Y CB 1.603 40.179 38.460 0.194 0.000 1.097 182 Y HN 0.411 nan 8.280 nan 0.000 0.571 183 P HA 0.084 nan 4.420 nan 0.000 0.271 183 P C -0.883 176.142 177.300 -0.458 0.000 1.220 183 P CA 0.156 62.947 63.100 -0.516 0.000 0.768 183 P CB 0.664 32.000 31.700 -0.608 0.000 0.848 184 H N 2.052 120.878 119.070 -0.407 0.000 2.504 184 H HA 0.403 4.960 4.556 0.002 0.000 0.322 184 H C -0.333 174.727 175.328 -0.446 0.000 1.055 184 H CA -0.517 55.368 56.048 -0.272 0.000 1.231 184 H CB 0.532 30.245 29.762 -0.082 0.000 1.417 184 H HN 0.388 nan 8.280 nan 0.000 0.472 185 Y N 1.549 121.708 120.300 -0.236 0.000 2.534 185 Y HA 0.395 4.946 4.550 0.002 0.000 0.329 185 Y C -0.637 175.193 175.900 -0.116 0.000 1.154 185 Y CA -1.171 56.700 58.100 -0.381 0.000 1.192 185 Y CB 1.509 39.291 38.460 -1.130 0.000 1.275 185 Y HN 0.524 nan 8.280 nan 0.000 0.491 186 F N 1.710 121.721 119.950 0.102 0.000 2.585 186 F HA 0.392 4.920 4.527 0.002 0.000 0.319 186 F C -1.885 174.130 175.800 0.359 0.000 1.165 186 F CA -1.151 56.988 58.000 0.231 0.000 0.949 186 F CB 0.931 40.036 39.000 0.177 0.000 1.218 186 F HN 0.445 nan 8.300 nan 0.000 0.453 187 Y N 5.086 125.358 120.300 -0.048 0.000 2.353 187 Y HA 0.441 4.992 4.550 0.002 0.000 0.340 187 Y C -0.205 175.642 175.900 -0.088 0.000 0.972 187 Y CA -0.437 57.713 58.100 0.084 0.000 1.157 187 Y CB 1.262 39.847 38.460 0.207 0.000 1.157 187 Y HN 0.532 nan 8.280 nan 0.000 0.495 188 S N 5.990 121.492 115.700 -0.330 0.000 2.448 188 S HA 0.150 4.621 4.470 0.002 0.000 0.279 188 S C 1.142 175.507 174.600 -0.392 0.000 1.195 188 S CA -0.490 57.655 58.200 -0.092 0.000 1.051 188 S CB 0.512 63.788 63.200 0.126 0.000 0.948 188 S HN 0.962 nan 8.310 nan 0.000 0.493 189 K N 4.005 124.320 120.400 -0.142 0.000 2.155 189 K HA -0.001 4.321 4.320 0.002 0.000 0.203 189 K C 1.606 178.124 176.600 -0.136 0.000 1.052 189 K CA 1.047 57.236 56.287 -0.163 0.000 0.948 189 K CB -0.101 32.141 32.500 -0.430 0.000 0.728 189 K HN 0.603 nan 8.250 nan 0.000 0.448 190 V N 1.278 121.153 119.914 -0.065 0.000 2.295 190 V HA -0.220 3.901 4.120 0.002 0.000 0.246 190 V C 2.045 178.122 176.094 -0.029 0.000 1.049 190 V CA 1.870 64.156 62.300 -0.024 0.000 1.024 190 V CB -0.376 31.474 31.823 0.045 0.000 0.648 190 V HN 0.315 nan 8.190 nan 0.000 0.447 191 R N -0.995 119.481 120.500 -0.039 0.000 2.312 191 R HA 0.164 4.505 4.340 0.002 0.000 0.205 191 R C 0.374 176.627 176.300 -0.078 0.000 0.904 191 R CA -0.018 56.059 56.100 -0.039 0.000 1.052 191 R CB 0.156 30.451 30.300 -0.008 0.000 1.014 191 R HN 0.496 nan 8.270 nan 0.000 0.503 192 E N 1.682 121.788 120.200 -0.158 0.000 2.297 192 E HA -0.218 4.133 4.350 0.002 0.000 0.228 192 E C -0.929 175.591 176.600 -0.133 0.000 1.213 192 E CA 1.054 57.374 56.400 -0.133 0.000 0.712 192 E CB -1.091 28.631 29.700 0.036 0.000 1.202 192 E HN 0.583 nan 8.360 nan 0.000 0.376 193 E N -0.435 119.545 120.200 -0.367 0.000 2.356 193 E HA 0.562 4.913 4.350 0.002 0.000 0.275 193 E C -1.034 175.513 176.600 -0.088 0.000 0.904 193 E CA -1.080 55.261 56.400 -0.098 0.000 0.757 193 E CB 1.598 31.297 29.700 -0.002 0.000 1.232 193 E HN 0.022 nan 8.360 nan 0.000 0.442 194 L N 1.322 122.685 121.223 0.235 0.000 2.325 194 L HA 0.451 4.792 4.340 0.002 0.000 0.279 194 L C -0.765 176.260 176.870 0.259 0.000 1.054 194 L CA 0.120 55.185 54.840 0.376 0.000 0.804 194 L CB 1.206 43.539 42.059 0.456 0.000 1.200 194 L HN 0.663 nan 8.230 nan 0.000 0.436 195 E N 3.283 123.656 120.200 0.289 0.000 2.256 195 E HA 0.387 4.738 4.350 0.002 0.000 0.267 195 E C -1.605 175.089 176.600 0.158 0.000 0.892 195 E CA -1.034 55.489 56.400 0.205 0.000 0.775 195 E CB 2.436 32.269 29.700 0.223 0.000 1.207 195 E HN 0.458 nan 8.360 nan 0.000 0.420 196 L N 3.313 124.550 121.223 0.023 0.000 2.260 196 L HA 0.179 4.521 4.340 0.002 0.000 0.289 196 L C 0.367 177.161 176.870 -0.128 0.000 1.057 196 L CA 0.124 54.858 54.840 -0.176 0.000 0.811 196 L CB 0.686 42.526 42.059 -0.366 0.000 1.184 196 L HN 0.707 nan 8.230 nan 0.000 0.429 197 M N 2.137 121.665 119.600 -0.120 0.000 2.357 197 M HA 0.229 4.710 4.480 0.002 0.000 0.266 197 M C 0.461 176.689 176.300 -0.120 0.000 1.095 197 M CA 0.702 55.974 55.300 -0.047 0.000 1.156 197 M CB -1.046 31.569 32.600 0.025 0.000 1.365 197 M HN 0.803 nan 8.290 nan 0.000 0.447 198 S N -0.884 114.680 115.700 -0.227 0.000 2.701 198 S HA 0.618 5.089 4.470 0.002 0.000 0.267 198 S C -1.009 173.287 174.600 -0.506 0.000 1.034 198 S CA -1.212 56.767 58.200 -0.369 0.000 0.867 198 S CB 1.163 63.951 63.200 -0.687 0.000 1.123 198 S HN 0.165 nan 8.310 nan 0.000 0.470 199 I N 1.477 121.786 120.570 -0.435 0.000 2.722 199 I HA 0.595 4.766 4.170 0.002 0.000 0.295 199 I C -1.358 174.738 176.117 -0.035 0.000 1.161 199 I CA -0.514 60.510 61.300 -0.459 0.000 1.032 199 I CB 2.167 40.013 38.000 -0.256 0.000 1.244 199 I HN 0.950 nan 8.210 nan 0.000 0.421 200 D N 4.210 124.627 120.400 0.028 0.000 2.636 200 D HA 0.502 5.143 4.640 0.002 0.000 0.275 200 D C -1.104 175.371 176.300 0.293 0.000 1.130 200 D CA -0.853 53.315 54.000 0.281 0.000 1.031 200 D CB 2.648 43.701 40.800 0.421 0.000 1.451 200 D HN 0.420 nan 8.370 nan 0.000 0.505 201 R N 0.404 121.046 120.500 0.237 0.000 2.439 201 R HA 0.391 4.733 4.340 0.002 0.000 0.310 201 R C -0.736 175.639 176.300 0.125 0.000 0.955 201 R CA -0.561 55.709 56.100 0.283 0.000 0.853 201 R CB 1.086 31.518 30.300 0.220 0.000 1.171 201 R HN 0.310 nan 8.270 nan 0.000 0.449 202 R N 3.315 123.796 120.500 -0.030 0.000 2.489 202 R HA 0.057 4.398 4.340 0.002 0.000 0.287 202 R C -0.804 175.599 176.300 0.171 0.000 1.053 202 R CA -0.114 55.939 56.100 -0.079 0.000 1.036 202 R CB 0.402 30.518 30.300 -0.307 0.000 0.966 202 R HN 0.510 nan 8.270 nan 0.000 0.432 203 Y N 3.193 123.495 120.300 0.003 0.000 2.367 203 Y HA 0.194 4.745 4.550 0.002 0.000 0.342 203 Y C -0.484 175.432 175.900 0.026 0.000 0.979 203 Y CA -0.880 57.236 58.100 0.025 0.000 1.161 203 Y CB 0.688 39.151 38.460 0.004 0.000 1.155 203 Y HN 0.546 nan 8.280 nan 0.000 0.503 204 E N 2.619 122.802 120.200 -0.027 0.000 2.288 204 E HA 0.516 4.867 4.350 0.002 0.000 0.268 204 E C -1.265 175.219 176.600 -0.194 0.000 0.885 204 E CA -1.005 55.352 56.400 -0.071 0.000 0.767 204 E CB 2.135 31.888 29.700 0.088 0.000 1.220 204 E HN 0.419 nan 8.360 nan 0.000 0.427 205 S N 1.000 116.587 115.700 -0.188 0.000 2.521 205 S HA 0.206 4.677 4.470 0.002 0.000 0.295 205 S C -0.009 174.480 174.600 -0.186 0.000 1.098 205 S CA -0.758 57.317 58.200 -0.208 0.000 0.999 205 S CB 0.584 63.658 63.200 -0.210 0.000 1.034 205 S HN 0.633 nan 8.310 nan 0.000 0.483 206 N N 4.095 122.667 118.700 -0.213 0.000 2.336 206 N HA -0.033 4.708 4.740 0.002 0.000 0.189 206 N C 1.402 176.789 175.510 -0.205 0.000 1.113 206 N CA 0.382 53.315 53.050 -0.194 0.000 0.858 206 N CB -0.240 38.147 38.487 -0.165 0.000 0.970 206 N HN 0.330 nan 8.380 nan 0.000 0.471 207 V N 0.930 120.673 119.914 -0.284 0.000 2.324 207 V HA -0.242 3.879 4.120 0.002 0.000 0.250 207 V C 0.905 176.944 176.094 -0.091 0.000 1.060 207 V CA 2.209 64.352 62.300 -0.261 0.000 1.042 207 V CB -0.415 31.144 31.823 -0.440 0.000 0.650 207 V HN 0.218 nan 8.190 nan 0.000 0.450 208 D N -0.487 119.876 120.400 -0.060 0.000 2.349 208 D HA 0.140 4.781 4.640 0.002 0.000 0.224 208 D C 1.704 178.018 176.300 0.023 0.000 1.029 208 D CA 1.036 55.056 54.000 0.033 0.000 0.879 208 D CB 0.389 41.266 40.800 0.127 0.000 0.906 208 D HN 0.596 nan 8.370 nan 0.000 0.528 209 A N 0.440 123.234 122.820 -0.044 0.000 2.115 209 A HA 0.078 4.399 4.320 0.002 0.000 0.211 209 A C 2.085 179.653 177.584 -0.027 0.000 1.169 209 A CA -0.098 51.917 52.037 -0.035 0.000 0.787 209 A CB -0.323 18.632 19.000 -0.076 0.000 0.858 209 A HN 0.308 nan 8.150 nan 0.000 0.474 210 I N -2.682 117.866 120.570 -0.036 0.000 2.546 210 I HA 0.072 4.243 4.170 0.002 0.000 0.255 210 I C 1.940 178.058 176.117 0.002 0.000 1.163 210 I CA 1.269 62.552 61.300 -0.028 0.000 1.457 210 I CB -0.560 37.415 38.000 -0.041 0.000 1.092 210 I HN 0.075 nan 8.210 nan 0.000 0.434 211 G N 1.295 110.106 108.800 0.019 0.000 2.470 211 G HA2 -0.163 3.798 3.960 0.002 0.000 0.220 211 G HA3 -0.163 3.798 3.960 0.002 0.000 0.220 211 G C 1.762 176.680 174.900 0.030 0.000 1.121 211 G CA 0.282 45.403 45.100 0.034 0.000 0.766 211 G HN 0.425 nan 8.290 nan 0.000 0.553 212 R N -0.552 119.961 120.500 0.022 0.000 2.299 212 R HA 0.236 4.577 4.340 0.002 0.000 0.197 212 R C 0.130 176.436 176.300 0.012 0.000 0.971 212 R CA -0.039 56.072 56.100 0.019 0.000 1.030 212 R CB 0.112 30.423 30.300 0.018 0.000 0.932 212 R HN 0.329 nan 8.270 nan 0.000 0.477 213 I N 2.348 122.923 120.570 0.008 0.000 2.315 213 I HA 0.232 4.403 4.170 0.002 0.000 0.291 213 I C -2.209 173.920 176.117 0.021 0.000 1.006 213 I CA -2.696 58.608 61.300 0.008 0.000 1.265 213 I CB 1.300 39.296 38.000 -0.007 0.000 1.387 213 I HN -0.305 nan 8.210 nan 0.000 0.475 214 P HA -0.025 nan 4.420 nan 0.000 0.265 214 P C 0.585 177.908 177.300 0.038 0.000 1.187 214 P CA 0.068 63.186 63.100 0.031 0.000 0.766 214 P CB 0.853 32.571 31.700 0.031 0.000 0.820 215 A N 4.190 127.033 122.820 0.037 0.000 1.903 215 A HA -0.289 4.032 4.320 0.002 0.000 0.219 215 A C 2.110 179.722 177.584 0.046 0.000 1.191 215 A CA 2.102 54.163 52.037 0.041 0.000 0.638 215 A CB -1.161 17.861 19.000 0.037 0.000 0.823 215 A HN 0.602 nan 8.150 nan 0.000 0.451 216 K N -0.475 119.950 120.400 0.042 0.000 2.063 216 K HA -0.245 4.076 4.320 0.002 0.000 0.208 216 K C 1.412 178.048 176.600 0.060 0.000 1.048 216 K CA 2.077 58.389 56.287 0.042 0.000 0.928 216 K CB -0.281 32.239 32.500 0.033 0.000 0.713 216 K HN 0.527 nan 8.250 nan 0.000 0.442 217 D N 0.016 120.461 120.400 0.074 0.000 2.183 217 D HA -0.114 4.528 4.640 0.002 0.000 0.203 217 D C 1.960 178.366 176.300 0.177 0.000 0.969 217 D CA 0.871 54.942 54.000 0.118 0.000 0.842 217 D CB 0.109 40.964 40.800 0.092 0.000 0.957 217 D HN 0.297 nan 8.370 nan 0.000 0.484 218 Q N 0.020 119.892 119.800 0.119 0.000 2.084 218 Q HA -0.070 4.271 4.340 0.002 0.000 0.202 218 Q C 2.109 178.202 176.000 0.155 0.000 0.978 218 Q CA 0.778 56.656 55.803 0.125 0.000 0.844 218 Q CB -0.108 28.671 28.738 0.068 0.000 0.898 218 Q HN 0.363 nan 8.270 nan 0.000 0.426 219 L N 0.708 121.992 121.223 0.101 0.000 2.362 219 L HA -0.136 4.205 4.340 0.002 0.000 0.219 219 L C 1.798 178.690 176.870 0.037 0.000 1.134 219 L CA 0.703 55.582 54.840 0.065 0.000 0.807 219 L CB -0.220 41.863 42.059 0.039 0.000 0.927 219 L HN 0.222 nan 8.230 nan 0.000 0.447 220 E N -0.473 119.748 120.200 0.036 0.000 2.418 220 E HA -0.019 4.332 4.350 0.002 0.000 0.197 220 E C -0.198 176.179 176.600 -0.372 0.000 1.026 220 E CA 0.503 56.806 56.400 -0.162 0.000 0.862 220 E CB 0.221 29.790 29.700 -0.217 0.000 0.799 220 E HN 0.282 nan 8.360 nan 0.000 0.518 221 F N 0.404 120.353 119.950 -0.002 0.000 2.561 221 F HA 0.245 4.774 4.527 0.002 0.000 0.321 221 F C 0.215 176.011 175.800 -0.005 0.000 1.065 221 F CA -1.277 56.721 58.000 -0.004 0.000 0.934 221 F CB 1.309 40.303 39.000 -0.009 0.000 1.215 221 F HN -0.310 nan 8.300 nan 0.000 0.471 222 D N 3.116 123.628 120.400 0.186 0.000 2.338 222 D HA 0.190 4.832 4.640 0.002 0.000 0.255 222 D C -0.079 176.280 176.300 0.097 0.000 1.237 222 D CA 0.260 54.322 54.000 0.104 0.000 0.883 222 D CB 0.731 41.572 40.800 0.069 0.000 1.087 222 D HN 0.301 nan 8.370 nan 0.000 0.485 223 M N 1.502 121.139 119.600 0.061 0.000 2.217 223 M HA 0.058 4.539 4.480 0.002 0.000 0.354 223 M C 0.226 176.517 176.300 -0.015 0.000 1.225 223 M CA 0.036 55.347 55.300 0.017 0.000 1.137 223 M CB 0.601 33.206 32.600 0.007 0.000 1.576 223 M HN 0.098 nan 8.290 nan 0.000 0.461 224 D N 4.207 124.583 120.400 -0.039 0.000 2.462 224 D HA 0.290 4.931 4.640 0.002 0.000 0.249 224 D C -0.897 175.346 176.300 -0.095 0.000 1.117 224 D CA -0.420 53.548 54.000 -0.054 0.000 0.900 224 D CB 0.538 41.310 40.800 -0.045 0.000 1.039 224 D HN 0.264 nan 8.370 nan 0.000 0.516 225 I N 3.354 123.859 120.570 -0.108 0.000 2.416 225 I HA 0.233 4.404 4.170 0.002 0.000 0.288 225 I C 0.913 176.860 176.117 -0.284 0.000 1.051 225 I CA -0.209 60.966 61.300 -0.209 0.000 1.375 225 I CB 0.378 38.264 38.000 -0.190 0.000 1.407 225 I HN 0.393 nan 8.210 nan 0.000 0.516 226 T N 3.114 117.432 114.554 -0.395 0.000 2.924 226 T HA 0.597 4.948 4.350 0.002 0.000 0.291 226 T C -0.367 174.025 174.700 -0.514 0.000 1.045 226 T CA -0.491 61.426 62.100 -0.304 0.000 1.015 226 T CB 1.731 70.509 68.868 -0.150 0.000 1.103 226 T HN 0.366 nan 8.240 nan 0.000 0.496 227 Y N -0.314 119.950 120.300 -0.061 0.000 2.698 227 Y HA 0.310 4.862 4.550 0.002 0.000 0.261 227 Y C 0.880 176.768 175.900 -0.020 0.000 1.104 227 Y CA -0.960 57.124 58.100 -0.027 0.000 1.145 227 Y CB 0.147 38.600 38.460 -0.012 0.000 1.191 227 Y HN 0.636 nan 8.280 nan 0.000 0.564 228 T N 1.622 116.199 114.554 0.039 0.000 2.902 228 T HA 0.132 4.484 4.350 0.002 0.000 0.301 228 T C 0.439 175.145 174.700 0.010 0.000 1.012 228 T CA -0.010 62.102 62.100 0.021 0.000 1.151 228 T CB 0.743 69.599 68.868 -0.019 0.000 0.946 228 T HN -0.050 nan 8.240 nan 0.000 0.542 229 V N 5.732 125.664 119.914 0.030 0.000 2.508 229 V HA 0.097 4.218 4.120 0.002 0.000 0.281 229 V C 0.915 177.004 176.094 -0.008 0.000 1.041 229 V CA -0.185 62.127 62.300 0.019 0.000 1.016 229 V CB 0.608 32.451 31.823 0.034 0.000 0.984 229 V HN 0.793 nan 8.190 nan 0.000 0.478 230 I N 2.748 123.298 120.570 -0.034 0.000 3.445 230 I HA 0.415 4.586 4.170 0.002 0.000 0.288 230 I C 1.121 177.252 176.117 0.025 0.000 1.198 230 I CA 1.119 62.393 61.300 -0.043 0.000 1.417 230 I CB -0.110 37.793 38.000 -0.162 0.000 1.205 230 I HN 0.770 nan 8.210 nan 0.000 0.448 231 G N 0.694 109.544 108.800 0.084 0.000 2.500 231 G HA2 0.340 4.301 3.960 0.002 0.000 0.299 231 G HA3 0.340 4.301 3.960 0.002 0.000 0.299 231 G C -1.520 173.442 174.900 0.102 0.000 1.242 231 G CA -0.542 44.618 45.100 0.101 0.000 0.859 231 G HN 0.061 nan 8.290 nan 0.000 0.481 232 N N -0.535 118.194 118.700 0.047 0.000 2.308 232 N HA 0.501 5.242 4.740 0.002 0.000 0.283 232 N C -1.573 173.908 175.510 -0.049 0.000 1.105 232 N CA -0.401 52.651 53.050 0.003 0.000 0.840 232 N CB 2.781 41.248 38.487 -0.033 0.000 1.633 232 N HN 0.403 nan 8.380 nan 0.000 0.476 233 I N 2.099 122.651 120.570 -0.030 0.000 2.433 233 I HA 0.345 4.516 4.170 0.002 0.000 0.292 233 I C -2.251 173.883 176.117 0.027 0.000 1.001 233 I CA -2.137 59.126 61.300 -0.061 0.000 1.119 233 I CB 2.555 40.496 38.000 -0.097 0.000 1.289 233 I HN 0.172 nan 8.210 nan 0.000 0.438 234 P HA 0.281 nan 4.420 nan 0.000 0.276 234 P C -0.960 176.444 177.300 0.173 0.000 1.230 234 P CA 0.076 63.290 63.100 0.190 0.000 0.776 234 P CB 1.011 32.792 31.700 0.136 0.000 0.888 235 I N 0.626 121.326 120.570 0.216 0.000 3.074 235 I HA 0.748 4.919 4.170 0.002 0.000 0.310 235 I C -0.671 175.515 176.117 0.116 0.000 1.153 235 I CA -1.542 59.829 61.300 0.119 0.000 0.993 235 I CB 2.447 40.496 38.000 0.082 0.000 1.237 235 I HN 0.161 nan 8.210 nan 0.000 0.443 236 V N 1.576 121.526 119.914 0.059 0.000 2.919 236 V HA 0.638 4.759 4.120 0.002 0.000 0.316 236 V C -0.435 175.679 176.094 0.033 0.000 1.077 236 V CA -0.852 61.500 62.300 0.086 0.000 0.977 236 V CB 1.719 33.513 31.823 -0.048 0.000 1.039 236 V HN 0.808 nan 8.190 nan 0.000 0.441 237 L N 2.003 123.259 121.223 0.054 0.000 2.399 237 L HA 0.564 4.905 4.340 0.002 0.000 0.265 237 L C 0.859 177.679 176.870 -0.084 0.000 1.089 237 L CA -0.768 54.009 54.840 -0.105 0.000 0.802 237 L CB 1.101 43.031 42.059 -0.215 0.000 1.180 237 L HN 0.823 nan 8.230 nan 0.000 0.454 238 R N 1.356 121.762 120.500 -0.158 0.000 2.504 238 R HA -0.119 4.222 4.340 0.002 0.000 0.291 238 R C 1.126 177.372 176.300 -0.090 0.000 0.974 238 R CA 0.335 56.362 56.100 -0.121 0.000 1.077 238 R CB 0.396 30.601 30.300 -0.158 0.000 0.926 238 R HN 0.706 nan 8.270 nan 0.000 0.407 239 E N 2.175 122.350 120.200 -0.043 0.000 2.118 239 E HA -0.218 4.133 4.350 0.002 0.000 0.195 239 E C 1.236 177.823 176.600 -0.021 0.000 0.992 239 E CA 1.809 58.203 56.400 -0.011 0.000 0.804 239 E CB 0.076 29.776 29.700 -0.001 0.000 0.741 239 E HN 0.813 nan 8.360 nan 0.000 0.458 240 S N -0.149 115.533 115.700 -0.031 0.000 2.547 240 S HA -0.043 4.428 4.470 0.002 0.000 0.235 240 S C 1.722 176.311 174.600 -0.018 0.000 0.980 240 S CA 0.425 58.614 58.200 -0.019 0.000 0.941 240 S CB -0.179 63.012 63.200 -0.015 0.000 0.763 240 S HN 0.302 nan 8.310 nan 0.000 0.532 241 L N 0.113 121.303 121.223 -0.055 0.000 2.529 241 L HA 0.281 4.622 4.340 0.002 0.000 0.223 241 L C 2.071 178.931 176.870 -0.018 0.000 1.113 241 L CA 0.117 54.931 54.840 -0.043 0.000 0.861 241 L CB -0.374 41.552 42.059 -0.222 0.000 1.012 241 L HN 0.290 nan 8.230 nan 0.000 0.461 242 L N -0.783 120.414 121.223 -0.043 0.000 2.056 242 L HA -0.210 4.131 4.340 0.002 0.000 0.207 242 L C 2.613 179.475 176.870 -0.014 0.000 1.078 242 L CA 1.063 55.867 54.840 -0.059 0.000 0.749 242 L CB -0.342 41.685 42.059 -0.054 0.000 0.901 242 L HN 0.314 nan 8.230 nan 0.000 0.433 243 M N 0.191 119.799 119.600 0.012 0.000 2.080 243 M HA -0.236 4.245 4.480 0.002 0.000 0.260 243 M C 1.695 178.026 176.300 0.051 0.000 1.068 243 M CA 1.842 57.161 55.300 0.031 0.000 1.109 243 M CB -0.441 32.177 32.600 0.030 0.000 1.342 243 M HN 0.112 nan 8.290 nan 0.000 0.405 244 D N -1.008 119.429 120.400 0.062 0.000 2.183 244 D HA -0.090 4.551 4.640 0.002 0.000 0.203 244 D C 2.135 178.501 176.300 0.109 0.000 0.969 244 D CA 1.100 55.150 54.000 0.084 0.000 0.842 244 D CB -0.222 40.637 40.800 0.098 0.000 0.957 244 D HN 0.244 nan 8.370 nan 0.000 0.484 245 V N 1.125 121.095 119.914 0.093 0.000 2.343 245 V HA -0.200 3.921 4.120 0.002 0.000 0.247 245 V C 2.477 178.697 176.094 0.211 0.000 1.051 245 V CA 1.090 63.445 62.300 0.092 0.000 1.036 245 V CB -0.233 31.540 31.823 -0.084 0.000 0.654 245 V HN 0.172 nan 8.190 nan 0.000 0.451 246 I N -0.401 120.258 120.570 0.149 0.000 2.252 246 I HA -0.206 3.966 4.170 0.002 0.000 0.245 246 I C 2.519 178.732 176.117 0.160 0.000 1.102 246 I CA 1.461 62.884 61.300 0.205 0.000 1.385 246 I CB -0.388 37.678 38.000 0.110 0.000 1.064 246 I HN 0.349 nan 8.210 nan 0.000 0.414 247 E N 0.960 121.224 120.200 0.106 0.000 2.118 247 E HA -0.240 4.111 4.350 0.002 0.000 0.195 247 E C 2.338 178.971 176.600 0.055 0.000 0.992 247 E CA 1.284 57.727 56.400 0.072 0.000 0.804 247 E CB -0.170 29.564 29.700 0.056 0.000 0.741 247 E HN 0.524 nan 8.360 nan 0.000 0.458 248 A N 1.124 123.990 122.820 0.078 0.000 1.902 248 A HA -0.131 4.190 4.320 0.002 0.000 0.217 248 A C 2.433 179.996 177.584 -0.035 0.000 1.181 248 A CA 1.779 53.844 52.037 0.046 0.000 0.623 248 A CB -1.171 17.909 19.000 0.132 0.000 0.818 248 A HN 0.377 nan 8.150 nan 0.000 0.443 249 G N -0.471 108.279 108.800 -0.085 0.000 2.440 249 G HA2 -0.219 3.742 3.960 0.002 0.000 0.218 249 G HA3 -0.219 3.742 3.960 0.002 0.000 0.218 249 G C 1.404 176.274 174.900 -0.050 0.000 1.154 249 G CA 0.990 45.909 45.100 -0.301 0.000 0.767 249 G HN 0.513 nan 8.290 nan 0.000 0.552 250 E N 0.621 120.829 120.200 0.015 0.000 2.077 250 E HA -0.100 4.251 4.350 0.002 0.000 0.193 250 E C 2.711 179.282 176.600 -0.048 0.000 0.989 250 E CA 0.658 57.066 56.400 0.014 0.000 0.800 250 E CB -0.253 29.478 29.700 0.052 0.000 0.746 250 E HN 0.422 nan 8.360 nan 0.000 0.452 251 R N 0.417 120.891 120.500 -0.043 0.000 2.092 251 R HA -0.065 4.276 4.340 0.002 0.000 0.231 251 R C 2.532 178.790 176.300 -0.071 0.000 1.119 251 R CA 0.912 56.982 56.100 -0.051 0.000 0.970 251 R CB -0.368 29.909 30.300 -0.037 0.000 0.864 251 R HN 0.022 nan 8.270 nan 0.000 0.440 252 V N 0.644 120.481 119.914 -0.127 0.000 2.295 252 V HA -0.223 3.898 4.120 0.002 0.000 0.246 252 V C 2.382 178.424 176.094 -0.086 0.000 1.049 252 V CA 1.628 63.825 62.300 -0.172 0.000 1.024 252 V CB -0.311 31.261 31.823 -0.417 0.000 0.648 252 V HN 0.114 nan 8.190 nan 0.000 0.447 253 V N -0.076 119.685 119.914 -0.255 0.000 2.295 253 V HA -0.274 3.847 4.120 0.002 0.000 0.246 253 V C 2.475 178.419 176.094 -0.249 0.000 1.049 253 V CA 2.336 64.429 62.300 -0.344 0.000 1.024 253 V CB -0.677 30.822 31.823 -0.540 0.000 0.648 253 V HN 0.510 nan 8.190 nan 0.000 0.447 254 K N 1.039 121.331 120.400 -0.180 0.000 2.057 254 K HA -0.117 4.205 4.320 0.002 0.000 0.207 254 K C 2.065 178.591 176.600 -0.124 0.000 1.049 254 K CA 1.830 58.036 56.287 -0.135 0.000 0.931 254 K CB -0.794 31.654 32.500 -0.086 0.000 0.714 254 K HN 0.387 nan 8.250 nan 0.000 0.440 255 A N 0.431 123.206 122.820 -0.075 0.000 1.902 255 A HA -0.066 4.255 4.320 0.002 0.000 0.217 255 A C 2.358 179.774 177.584 -0.279 0.000 1.181 255 A CA 2.065 54.052 52.037 -0.084 0.000 0.623 255 A CB -1.041 18.016 19.000 0.094 0.000 0.818 255 A HN 0.430 nan 8.150 nan 0.000 0.443 256 A N -0.413 122.226 122.820 -0.301 0.000 1.969 256 A HA -0.135 4.186 4.320 0.002 0.000 0.218 256 A C 1.857 179.163 177.584 -0.463 0.000 1.169 256 A CA 1.619 53.284 52.037 -0.620 0.000 0.635 256 A CB -0.471 18.227 19.000 -0.505 0.000 0.810 256 A HN 0.626 nan 8.150 nan 0.000 0.445 257 E N -0.189 119.837 120.200 -0.289 0.000 2.153 257 E HA -0.184 4.167 4.350 0.002 0.000 0.194 257 E C 1.900 178.374 176.600 -0.209 0.000 0.988 257 E CA 1.346 57.624 56.400 -0.203 0.000 0.811 257 E CB 0.008 29.621 29.700 -0.145 0.000 0.746 257 E HN 0.657 nan 8.360 nan 0.000 0.466 258 E N 0.161 120.218 120.200 -0.238 0.000 2.086 258 E HA -0.078 4.273 4.350 0.002 0.000 0.190 258 E C 2.214 178.643 176.600 -0.286 0.000 0.975 258 E CA 0.632 56.904 56.400 -0.212 0.000 0.813 258 E CB -0.119 29.478 29.700 -0.172 0.000 0.768 258 E HN 0.316 nan 8.360 nan 0.000 0.457 259 L N 0.158 121.096 121.223 -0.475 0.000 2.202 259 L HA 0.160 4.502 4.340 0.002 0.000 0.205 259 L C 2.323 178.754 176.870 -0.731 0.000 1.083 259 L CA 0.845 55.279 54.840 -0.676 0.000 0.790 259 L CB -0.087 41.268 42.059 -1.173 0.000 0.942 259 L HN 0.138 nan 8.230 nan 0.000 0.452 260 M N -3.009 116.146 119.600 -0.742 0.000 2.449 260 M HA 0.474 4.955 4.480 0.002 0.000 0.410 260 M C 0.749 176.841 176.300 -0.347 0.000 1.079 260 M CA 0.499 55.420 55.300 -0.631 0.000 0.922 260 M CB 1.283 33.208 32.600 -1.125 0.000 1.676 260 M HN 0.037 nan 8.290 nan 0.000 0.572 261 G N 0.699 109.344 108.800 -0.257 0.000 2.143 261 G HA2 0.112 4.073 3.960 0.002 0.000 0.249 261 G HA3 0.112 4.073 3.960 0.002 0.000 0.249 261 G C 0.500 175.385 174.900 -0.025 0.000 0.981 261 G CA 0.072 45.106 45.100 -0.110 0.000 0.665 261 G HN 1.691 nan 8.290 nan 0.000 0.528 262 G N -1.881 106.836 108.800 -0.139 0.000 2.587 262 G HA2 0.400 4.361 3.960 0.002 0.000 0.686 262 G HA3 0.400 4.361 3.960 0.002 0.000 0.686 262 G C -0.943 173.876 174.900 -0.134 0.000 1.236 262 G CA -0.109 44.972 45.100 -0.031 0.000 0.820 262 G HN 1.787 nan 8.290 nan 0.000 0.645 263 L N 0.777 121.936 121.223 -0.107 0.000 2.381 263 L HA 0.997 5.339 4.340 0.002 0.000 0.274 263 L C -0.509 176.385 176.870 0.039 0.000 0.988 263 L CA -0.745 53.969 54.840 -0.210 0.000 0.824 263 L CB 1.341 43.241 42.059 -0.265 0.000 1.263 263 L HN 1.295 nan 8.230 nan 0.000 0.410 264 W N 3.994 125.240 121.300 -0.090 0.000 3.047 264 W HA 0.926 5.588 4.660 0.002 0.000 0.341 264 W C 0.127 176.543 176.519 -0.172 0.000 1.225 264 W CA -0.474 56.862 57.345 -0.014 0.000 1.150 264 W CB 0.274 29.736 29.460 0.004 0.000 1.470 264 W HN 1.040 nan 8.180 nan 0.000 0.578 265 G N 0.645 109.362 108.800 -0.139 0.000 2.632 265 G HA2 -0.062 3.899 3.960 0.002 0.000 0.224 265 G HA3 -0.062 3.899 3.960 0.002 0.000 0.224 265 G C -2.775 171.999 174.900 -0.209 0.000 1.341 265 G CA -0.575 44.298 45.100 -0.378 0.000 0.880 265 G HN 0.659 nan 8.290 nan 0.000 0.566 266 P HA 0.617 nan 4.420 nan 0.000 0.277 266 P C -0.493 177.051 177.300 0.406 0.000 1.240 266 P CA 0.151 63.454 63.100 0.338 0.000 0.798 266 P CB 0.620 32.552 31.700 0.387 0.000 0.979 267 F N -0.506 119.587 119.950 0.238 0.000 2.779 267 F HA 0.707 5.236 4.527 0.002 0.000 0.316 267 F C -1.759 174.255 175.800 0.357 0.000 1.164 267 F CA -1.098 57.033 58.000 0.218 0.000 0.924 267 F CB 0.726 39.792 39.000 0.110 0.000 1.348 267 F HN 0.552 nan 8.300 nan 0.000 0.467 268 C N 2.037 121.611 119.300 0.457 0.000 2.880 268 C HA 0.776 5.238 4.460 0.002 0.000 0.320 268 C C -1.472 173.776 174.990 0.430 0.000 1.176 268 C CA -0.747 58.531 59.018 0.433 0.000 1.390 268 C CB 1.142 29.125 27.740 0.405 0.000 1.846 268 C HN 0.916 nan 8.230 nan 0.000 0.478 269 L N 4.870 126.374 121.223 0.469 0.000 2.272 269 L HA 0.512 4.853 4.340 0.002 0.000 0.289 269 L C -0.037 177.001 176.870 0.281 0.000 1.032 269 L CA -0.008 55.024 54.840 0.320 0.000 0.810 269 L CB 1.279 43.565 42.059 0.378 0.000 1.205 269 L HN 0.673 nan 8.230 nan 0.000 0.422 270 E N 2.781 123.056 120.200 0.125 0.000 2.109 270 E HA 0.622 4.973 4.350 0.002 0.000 0.278 270 E C 0.025 176.466 176.600 -0.264 0.000 0.954 270 E CA -0.359 56.057 56.400 0.026 0.000 0.779 270 E CB 2.085 31.946 29.700 0.269 0.000 1.093 270 E HN 0.786 nan 8.360 nan 0.000 0.401 271 G N 1.241 109.763 108.800 -0.463 0.000 2.664 271 G HA2 0.536 4.497 3.960 0.002 0.000 0.303 271 G HA3 0.536 4.497 3.960 0.002 0.000 0.303 271 G C -1.103 173.470 174.900 -0.545 0.000 1.243 271 G CA -0.240 44.387 45.100 -0.788 0.000 0.826 271 G HN 0.451 nan 8.290 nan 0.000 0.498 272 V N -2.848 116.711 119.914 -0.592 0.000 3.007 272 V HA 0.853 4.974 4.120 0.002 0.000 0.311 272 V C -1.390 174.643 176.094 -0.102 0.000 1.120 272 V CA -1.199 60.967 62.300 -0.223 0.000 0.980 272 V CB 1.894 33.596 31.823 -0.202 0.000 1.033 272 V HN 0.604 nan 8.190 nan 0.000 0.429 273 F N 2.475 122.445 119.950 0.034 0.000 2.404 273 F HA 0.645 5.173 4.527 0.002 0.000 0.354 273 F C 1.154 176.958 175.800 0.007 0.000 1.122 273 F CA 0.028 58.057 58.000 0.048 0.000 1.080 273 F CB 2.030 41.044 39.000 0.024 0.000 1.131 273 F HN 0.923 nan 8.300 nan 0.000 0.471 274 T N 1.281 115.922 114.554 0.144 0.000 2.816 274 T HA 0.267 4.618 4.350 0.002 0.000 0.282 274 T C -1.873 172.901 174.700 0.123 0.000 0.993 274 T CA -1.738 60.414 62.100 0.086 0.000 0.994 274 T CB 1.308 70.187 68.868 0.019 0.000 1.025 274 T HN 0.293 nan 8.240 nan 0.000 0.529 275 P HA 0.034 nan 4.420 nan 0.000 0.225 275 P C 0.511 177.853 177.300 0.069 0.000 1.148 275 P CA 0.744 63.886 63.100 0.071 0.000 0.779 275 P CB 0.031 31.765 31.700 0.055 0.000 0.780 276 D N -0.884 119.558 120.400 0.070 0.000 2.336 276 D HA 0.167 4.809 4.640 0.002 0.000 0.228 276 D C 0.804 177.160 176.300 0.093 0.000 1.120 276 D CA 0.006 54.045 54.000 0.064 0.000 0.839 276 D CB -0.101 40.725 40.800 0.044 0.000 0.932 276 D HN 0.088 nan 8.370 nan 0.000 0.509 277 L N 0.259 121.573 121.223 0.152 0.000 4.089 277 L HA -0.227 4.114 4.340 0.002 0.000 0.408 277 L C 0.096 177.140 176.870 0.290 0.000 1.184 277 L CA 0.755 55.750 54.840 0.259 0.000 0.947 277 L CB -1.513 40.639 42.059 0.155 0.000 2.066 277 L HN 0.070 nan 8.230 nan 0.000 0.851 278 E N 0.317 120.604 120.200 0.144 0.000 2.200 278 E HA 0.275 4.626 4.350 0.002 0.000 0.283 278 E C -0.371 176.053 176.600 -0.293 0.000 1.015 278 E CA -0.747 55.638 56.400 -0.025 0.000 0.819 278 E CB 1.156 30.822 29.700 -0.058 0.000 1.081 278 E HN 0.102 nan 8.360 nan 0.000 0.397 279 F N 4.761 124.269 119.950 -0.737 0.000 2.413 279 F HA 0.196 4.724 4.527 0.002 0.000 0.359 279 F C -0.765 174.693 175.800 -0.571 0.000 1.122 279 F CA -0.796 56.561 58.000 -1.073 0.000 1.160 279 F CB 0.399 38.750 39.000 -1.081 0.000 1.146 279 F HN 0.057 nan 8.300 nan 0.000 0.514 280 V N 7.232 126.660 119.914 -0.810 0.000 2.370 280 V HA 0.366 4.487 4.120 0.002 0.000 0.283 280 V C -0.345 175.099 176.094 -1.083 0.000 1.023 280 V CA -0.893 60.960 62.300 -0.745 0.000 0.857 280 V CB 1.403 32.942 31.823 -0.474 0.000 0.985 280 V HN 0.467 nan 8.190 nan 0.000 0.443 281 V N 5.557 124.942 119.914 -0.881 0.000 2.407 281 V HA 0.357 4.478 4.120 0.002 0.000 0.278 281 V C 0.434 176.292 176.094 -0.393 0.000 1.037 281 V CA 0.092 61.921 62.300 -0.785 0.000 0.900 281 V CB 1.188 32.650 31.823 -0.602 0.000 0.983 281 V HN 0.813 nan 8.190 nan 0.000 0.459 282 F N 1.484 121.282 119.950 -0.253 0.000 2.374 282 F HA 0.304 4.832 4.527 0.002 0.000 0.291 282 F C 1.198 176.936 175.800 -0.103 0.000 1.084 282 F CA 0.115 58.024 58.000 -0.152 0.000 1.413 282 F CB 0.734 39.668 39.000 -0.110 0.000 1.099 282 F HN 0.445 nan 8.300 nan 0.000 0.534 283 E N 0.163 120.418 120.200 0.091 0.000 2.390 283 E HA 0.378 4.729 4.350 0.002 0.000 0.277 283 E C -1.477 175.134 176.600 0.017 0.000 0.939 283 E CA -0.791 55.649 56.400 0.066 0.000 0.769 283 E CB 3.492 33.270 29.700 0.130 0.000 1.251 283 E HN -0.024 nan 8.360 nan 0.000 0.450 284 I N 0.972 121.531 120.570 -0.019 0.000 2.377 284 I HA 0.333 4.505 4.170 0.002 0.000 0.293 284 I C -1.039 175.114 176.117 0.061 0.000 0.987 284 I CA -0.225 61.049 61.300 -0.043 0.000 1.185 284 I CB 1.272 39.077 38.000 -0.325 0.000 1.341 284 I HN 0.305 nan 8.210 nan 0.000 0.455 285 S N 6.780 122.568 115.700 0.146 0.000 2.498 285 S HA 0.494 4.965 4.470 0.002 0.000 0.324 285 S C 0.297 175.028 174.600 0.217 0.000 1.071 285 S CA -0.562 57.746 58.200 0.180 0.000 1.113 285 S CB 1.422 64.750 63.200 0.213 0.000 0.976 285 S HN 0.726 nan 8.310 nan 0.000 0.462 286 A N 4.205 127.139 122.820 0.189 0.000 3.105 286 A HA 0.565 4.887 4.320 0.002 0.000 0.272 286 A C 0.491 178.184 177.584 0.182 0.000 1.466 286 A CA -0.464 51.697 52.037 0.207 0.000 1.101 286 A CB -0.457 18.691 19.000 0.247 0.000 1.065 286 A HN 0.772 nan 8.150 nan 0.000 0.643 287 R N -1.393 119.232 120.500 0.208 0.000 2.835 287 R HA 0.448 4.790 4.340 0.002 0.000 0.271 287 R C -0.626 175.791 176.300 0.197 0.000 1.013 287 R CA -0.854 55.344 56.100 0.165 0.000 0.876 287 R CB 0.023 30.378 30.300 0.093 0.000 1.348 287 R HN 0.128 nan 8.270 nan 0.000 0.453 288 I N 2.248 122.922 120.570 0.174 0.000 2.752 288 I HA 0.188 4.359 4.170 0.002 0.000 0.289 288 I C -0.118 176.142 176.117 0.238 0.000 1.197 288 I CA -0.289 61.124 61.300 0.189 0.000 1.432 288 I CB 0.515 38.618 38.000 0.172 0.000 1.359 288 I HN 0.515 nan 8.210 nan 0.000 0.571 289 V N 5.148 125.171 119.914 0.182 0.000 2.713 289 V HA 0.618 4.740 4.120 0.002 0.000 0.307 289 V C 0.914 177.018 176.094 0.016 0.000 1.052 289 V CA -0.060 62.355 62.300 0.192 0.000 0.967 289 V CB 1.276 33.181 31.823 0.136 0.000 1.019 289 V HN 0.871 nan 8.190 nan 0.000 0.459 290 A N 2.604 125.346 122.820 -0.131 0.000 2.119 290 A HA 0.167 4.489 4.320 0.002 0.000 0.217 290 A C 2.057 179.524 177.584 -0.195 0.000 1.153 290 A CA 1.387 53.226 52.037 -0.330 0.000 0.692 290 A CB -1.082 17.584 19.000 -0.556 0.000 0.799 290 A HN 1.530 nan 8.150 nan 0.000 0.458 291 G N 0.175 108.880 108.800 -0.158 0.000 2.462 291 G HA2 -0.257 3.704 3.960 0.002 0.000 0.220 291 G HA3 -0.257 3.704 3.960 0.002 0.000 0.220 291 G C 1.621 176.485 174.900 -0.059 0.000 1.121 291 G CA 1.818 46.881 45.100 -0.063 0.000 0.758 291 G HN 0.697 nan 8.290 nan 0.000 0.559 292 T N -0.957 113.435 114.554 -0.270 0.000 3.007 292 T HA -0.079 4.272 4.350 0.002 0.000 0.270 292 T C 2.023 176.754 174.700 0.052 0.000 1.107 292 T CA 1.086 63.179 62.100 -0.012 0.000 1.118 292 T CB -0.275 68.545 68.868 -0.080 0.000 0.889 292 T HN 0.168 nan 8.240 nan 0.000 0.506 293 N N 1.650 120.303 118.700 -0.079 0.000 2.348 293 N HA 0.030 4.771 4.740 0.002 0.000 0.185 293 N C 1.642 177.031 175.510 -0.203 0.000 1.019 293 N CA 0.932 53.909 53.050 -0.123 0.000 0.880 293 N CB -0.413 37.984 38.487 -0.150 0.000 0.965 293 N HN 0.551 nan 8.380 nan 0.000 0.437 294 I N -0.605 119.743 120.570 -0.371 0.000 2.493 294 I HA -0.175 3.996 4.170 0.002 0.000 0.254 294 I C 0.300 176.019 176.117 -0.664 0.000 1.160 294 I CA 0.894 61.786 61.300 -0.679 0.000 1.445 294 I CB -0.209 37.072 38.000 -1.198 0.000 1.086 294 I HN -0.065 nan 8.210 nan 0.000 0.433 295 F N -0.525 119.434 119.950 0.015 0.000 2.837 295 F HA 0.233 4.761 4.527 0.002 0.000 0.298 295 F C 1.527 177.331 175.800 0.006 0.000 1.161 295 F CA -0.237 57.784 58.000 0.035 0.000 1.353 295 F CB -0.692 38.347 39.000 0.065 0.000 0.951 295 F HN -0.255 nan 8.300 nan 0.000 0.508 296 V N 0.323 120.274 119.914 0.062 0.000 2.324 296 V HA -0.328 3.794 4.120 0.002 0.000 0.250 296 V C 1.841 177.976 176.094 0.068 0.000 1.060 296 V CA 2.003 64.321 62.300 0.030 0.000 1.042 296 V CB -0.437 31.372 31.823 -0.023 0.000 0.650 296 V HN 0.438 nan 8.190 nan 0.000 0.450 297 N N -0.009 118.767 118.700 0.127 0.000 2.378 297 N HA 0.350 5.092 4.740 0.002 0.000 0.243 297 N C 0.362 176.089 175.510 0.362 0.000 1.137 297 N CA 0.805 53.982 53.050 0.211 0.000 0.862 297 N CB -0.023 38.588 38.487 0.207 0.000 1.116 297 N HN 0.576 nan 8.380 nan 0.000 0.499 298 G N -0.510 108.410 108.800 0.200 0.000 2.782 298 G HA2 -0.140 3.821 3.960 0.002 0.000 0.228 298 G HA3 -0.140 3.821 3.960 0.002 0.000 0.228 298 G C -0.545 174.571 174.900 0.361 0.000 1.372 298 G CA -0.219 44.941 45.100 0.100 0.000 0.862 298 G HN 0.830 nan 8.290 nan 0.000 0.547 299 S N -1.139 114.699 115.700 0.231 0.000 2.661 299 S HA 0.829 5.300 4.470 0.002 0.000 0.285 299 S C -1.965 172.738 174.600 0.173 0.000 1.138 299 S CA -0.474 57.807 58.200 0.136 0.000 0.855 299 S CB 2.410 65.350 63.200 -0.435 0.000 1.136 299 S HN 0.470 nan 8.310 nan 0.000 0.484 300 P HA -0.006 nan 4.420 nan 0.000 0.223 300 P C 0.238 177.333 177.300 -0.341 0.000 1.144 300 P CA 1.197 64.180 63.100 -0.195 0.000 0.783 300 P CB -0.185 31.275 31.700 -0.400 0.000 0.771 301 Y N -1.023 119.260 120.300 -0.027 0.000 2.301 301 Y HA -0.062 4.489 4.550 0.002 0.000 0.295 301 Y C 2.644 178.553 175.900 0.015 0.000 1.126 301 Y CA 1.548 59.626 58.100 -0.036 0.000 1.154 301 Y CB -1.640 36.751 38.460 -0.116 0.000 1.075 301 Y HN -0.016 nan 8.280 nan 0.000 0.534 302 T N -3.109 111.525 114.554 0.132 0.000 2.867 302 T HA -0.239 4.112 4.350 0.002 0.000 0.268 302 T C 1.450 176.207 174.700 0.094 0.000 1.057 302 T CA 1.181 63.353 62.100 0.121 0.000 1.136 302 T CB -0.813 68.011 68.868 -0.073 0.000 0.874 302 T HN 0.427 nan 8.240 nan 0.000 0.466 303 W N 1.043 122.398 121.300 0.092 0.000 2.825 303 W HA 0.378 5.039 4.660 0.002 0.000 0.243 303 W C 1.775 178.312 176.519 0.030 0.000 1.293 303 W CA -0.398 56.984 57.345 0.062 0.000 1.403 303 W CB -0.309 29.160 29.460 0.016 0.000 1.134 303 W HN 0.239 nan 8.180 nan 0.000 0.666 304 L N 0.344 121.684 121.223 0.194 0.000 2.313 304 L HA -0.034 4.307 4.340 0.002 0.000 0.214 304 L C 2.315 179.212 176.870 0.046 0.000 1.119 304 L CA 1.199 56.102 54.840 0.104 0.000 0.809 304 L CB -0.291 41.812 42.059 0.073 0.000 0.933 304 L HN 0.074 nan 8.230 nan 0.000 0.449 305 R N -2.848 117.650 120.500 -0.002 0.000 2.531 305 R HA 0.171 4.512 4.340 0.002 0.000 0.316 305 R C -0.443 175.634 176.300 -0.372 0.000 0.955 305 R CA -0.349 55.638 56.100 -0.189 0.000 1.120 305 R CB 0.238 30.371 30.300 -0.278 0.000 1.361 305 R HN 0.005 nan 8.270 nan 0.000 0.534 306 Y N 1.158 121.410 120.300 -0.079 0.000 2.562 306 Y HA 0.243 4.794 4.550 0.002 0.000 0.343 306 Y C 0.281 176.121 175.900 -0.100 0.000 1.025 306 Y CA -1.290 56.724 58.100 -0.142 0.000 1.082 306 Y CB 1.598 39.887 38.460 -0.285 0.000 1.264 306 Y HN 0.033 nan 8.280 nan 0.000 0.478 307 D N -0.124 120.342 120.400 0.109 0.000 2.342 307 D HA 0.083 4.725 4.640 0.002 0.000 0.221 307 D C -0.074 176.304 176.300 0.130 0.000 1.101 307 D CA -0.052 54.042 54.000 0.157 0.000 0.837 307 D CB 0.172 41.045 40.800 0.122 0.000 0.938 307 D HN 0.648 nan 8.370 nan 0.000 0.508 308 R N -1.171 119.211 120.500 -0.196 0.000 2.764 308 R HA 0.529 4.870 4.340 0.002 0.000 0.270 308 R C -3.265 172.521 176.300 -0.856 0.000 1.014 308 R CA -1.731 54.199 56.100 -0.283 0.000 0.904 308 R CB 0.389 30.622 30.300 -0.110 0.000 1.236 308 R HN -0.275 nan 8.270 nan 0.000 0.466 309 P HA 0.089 nan 4.420 nan 0.000 0.271 309 P C -0.579 176.460 177.300 -0.436 0.000 1.233 309 P CA -0.267 62.558 63.100 -0.459 0.000 0.764 309 P CB 1.018 32.749 31.700 0.053 0.000 0.825 310 V N 3.614 123.203 119.914 -0.542 0.000 2.357 310 V HA 0.161 4.282 4.120 0.002 0.000 0.281 310 V C 0.856 176.764 176.094 -0.309 0.000 1.015 310 V CA -0.486 61.509 62.300 -0.509 0.000 0.827 310 V CB 1.053 32.318 31.823 -0.929 0.000 1.018 310 V HN 0.663 nan 8.190 nan 0.000 0.432 311 S N 2.855 118.446 115.700 -0.182 0.000 2.624 311 S HA 0.199 4.671 4.470 0.002 0.000 0.263 311 S C 1.293 175.821 174.600 -0.121 0.000 1.287 311 S CA 0.191 58.347 58.200 -0.073 0.000 0.990 311 S CB 1.205 64.390 63.200 -0.026 0.000 0.950 311 S HN 0.572 nan 8.310 nan 0.000 0.561 312 T N 1.320 115.849 114.554 -0.043 0.000 2.788 312 T HA 0.015 4.366 4.350 0.002 0.000 0.268 312 T C 2.045 176.705 174.700 -0.067 0.000 1.044 312 T CA 1.633 63.709 62.100 -0.040 0.000 1.139 312 T CB -1.161 67.746 68.868 0.065 0.000 0.867 312 T HN 0.843 nan 8.240 nan 0.000 0.454 313 G N 1.260 110.029 108.800 -0.051 0.000 2.446 313 G HA2 -0.280 3.681 3.960 0.002 0.000 0.217 313 G HA3 -0.280 3.681 3.960 0.002 0.000 0.217 313 G C 1.576 176.399 174.900 -0.129 0.000 1.168 313 G CA 0.872 45.929 45.100 -0.071 0.000 0.771 313 G HN 0.407 nan 8.290 nan 0.000 0.551 314 R N -0.041 120.374 120.500 -0.141 0.000 2.081 314 R HA -0.053 4.288 4.340 0.002 0.000 0.235 314 R C 2.637 178.791 176.300 -0.243 0.000 1.131 314 R CA 1.381 57.380 56.100 -0.169 0.000 0.960 314 R CB -0.182 30.011 30.300 -0.177 0.000 0.856 314 R HN 0.244 nan 8.270 nan 0.000 0.436 315 R N 0.863 121.158 120.500 -0.341 0.000 2.105 315 R HA -0.071 4.270 4.340 0.002 0.000 0.239 315 R C 1.974 177.968 176.300 -0.511 0.000 1.135 315 R CA 1.588 57.362 56.100 -0.542 0.000 0.967 315 R CB -0.546 29.264 30.300 -0.816 0.000 0.861 315 R HN 0.312 nan 8.270 nan 0.000 0.442 316 I N 0.006 120.393 120.570 -0.305 0.000 2.179 316 I HA -0.276 3.895 4.170 0.002 0.000 0.242 316 I C 2.306 178.207 176.117 -0.360 0.000 1.088 316 I CA 1.556 62.719 61.300 -0.229 0.000 1.357 316 I CB -0.441 37.397 38.000 -0.270 0.000 1.051 316 I HN 0.289 nan 8.210 nan 0.000 0.409 317 A N 0.350 122.987 122.820 -0.305 0.000 1.933 317 A HA -0.220 4.102 4.320 0.002 0.000 0.218 317 A C 2.334 179.905 177.584 -0.022 0.000 1.175 317 A CA 1.632 53.508 52.037 -0.270 0.000 0.628 317 A CB -0.601 18.303 19.000 -0.160 0.000 0.814 317 A HN 0.349 nan 8.150 nan 0.000 0.444 318 M N -1.191 118.380 119.600 -0.049 0.000 2.117 318 M HA -0.185 4.296 4.480 0.002 0.000 0.262 318 M C 2.162 178.498 176.300 0.060 0.000 1.065 318 M CA 2.055 57.357 55.300 0.003 0.000 1.114 318 M CB -0.303 32.244 32.600 -0.088 0.000 1.361 318 M HN 0.556 nan 8.290 nan 0.000 0.408 319 E N 1.118 121.359 120.200 0.067 0.000 2.051 319 E HA -0.162 4.189 4.350 0.002 0.000 0.192 319 E C 1.644 178.367 176.600 0.205 0.000 0.991 319 E CA 1.544 58.078 56.400 0.223 0.000 0.799 319 E CB -0.289 29.728 29.700 0.528 0.000 0.748 319 E HN 0.500 nan 8.360 nan 0.000 0.449 320 I N 0.257 120.889 120.570 0.102 0.000 2.226 320 I HA -0.278 3.893 4.170 0.002 0.000 0.245 320 I C 2.747 179.023 176.117 0.265 0.000 1.100 320 I CA 1.389 62.766 61.300 0.129 0.000 1.374 320 I CB -0.353 37.565 38.000 -0.136 0.000 1.057 320 I HN 0.137 nan 8.210 nan 0.000 0.413 321 R N 1.252 121.950 120.500 0.330 0.000 2.082 321 R HA -0.250 4.092 4.340 0.002 0.000 0.234 321 R C 2.271 178.655 176.300 0.140 0.000 1.136 321 R CA 2.086 58.339 56.100 0.256 0.000 0.935 321 R CB -0.312 30.109 30.300 0.202 0.000 0.842 321 R HN 0.303 nan 8.270 nan 0.000 0.430 322 E N -0.624 119.649 120.200 0.121 0.000 2.209 322 E HA -0.195 4.156 4.350 0.002 0.000 0.196 322 E C 1.687 178.339 176.600 0.087 0.000 0.993 322 E CA 1.036 57.489 56.400 0.089 0.000 0.819 322 E CB -0.029 29.721 29.700 0.084 0.000 0.745 322 E HN 0.543 nan 8.360 nan 0.000 0.477 323 A N 0.671 123.560 122.820 0.116 0.000 1.872 323 A HA -0.128 4.193 4.320 0.002 0.000 0.214 323 A C 2.074 179.710 177.584 0.087 0.000 1.187 323 A CA 0.939 53.036 52.037 0.099 0.000 0.614 323 A CB -0.440 18.641 19.000 0.134 0.000 0.826 323 A HN 0.237 nan 8.150 nan 0.000 0.442 324 I N -0.276 120.360 120.570 0.109 0.000 2.179 324 I HA -0.273 3.898 4.170 0.002 0.000 0.242 324 I C 2.468 178.617 176.117 0.054 0.000 1.088 324 I CA 1.669 63.022 61.300 0.088 0.000 1.357 324 I CB -0.444 37.621 38.000 0.108 0.000 1.051 324 I HN 0.412 nan 8.210 nan 0.000 0.409 325 E N 0.633 120.862 120.200 0.049 0.000 2.160 325 E HA -0.183 4.168 4.350 0.002 0.000 0.195 325 E C 1.044 177.659 176.600 0.025 0.000 0.991 325 E CA 0.961 57.379 56.400 0.029 0.000 0.810 325 E CB -0.086 29.629 29.700 0.026 0.000 0.742 325 E HN 0.484 nan 8.360 nan 0.000 0.466 326 N N 1.093 119.812 118.700 0.031 0.000 2.251 326 N HA -0.032 4.709 4.740 0.002 0.000 0.217 326 N C -0.654 174.868 175.510 0.019 0.000 1.124 326 N CA 0.155 53.218 53.050 0.022 0.000 0.843 326 N CB 0.700 39.199 38.487 0.020 0.000 1.024 326 N HN 0.003 nan 8.380 nan 0.000 0.501 327 D N 1.332 121.747 120.400 0.025 0.000 2.697 327 D HA -0.196 4.445 4.640 0.002 0.000 0.235 327 D C 0.338 176.649 176.300 0.018 0.000 1.167 327 D CA 0.720 54.734 54.000 0.023 0.000 0.656 327 D CB -0.955 39.854 40.800 0.016 0.000 1.025 327 D HN 0.530 nan 8.370 nan 0.000 0.419 328 M N -2.208 117.406 119.600 0.023 0.000 3.262 328 M HA 0.231 4.712 4.480 0.002 0.000 0.450 328 M C 0.855 177.167 176.300 0.020 0.000 1.524 328 M CA -0.695 54.610 55.300 0.008 0.000 0.770 328 M CB 0.304 32.897 32.600 -0.012 0.000 1.459 328 M HN -0.007 nan 8.290 nan 0.000 0.517 329 L N 2.856 124.110 121.223 0.051 0.000 2.079 329 L HA -0.160 4.181 4.340 0.002 0.000 0.210 329 L C 2.818 179.733 176.870 0.076 0.000 1.081 329 L CA 2.496 57.388 54.840 0.086 0.000 0.752 329 L CB -0.405 41.717 42.059 0.104 0.000 0.896 329 L HN 0.639 nan 8.230 nan 0.000 0.433 330 E N -0.179 120.051 120.200 0.049 0.000 2.204 330 E HA -0.280 4.071 4.350 0.002 0.000 0.195 330 E C 1.848 178.451 176.600 0.006 0.000 0.990 330 E CA 1.417 57.843 56.400 0.043 0.000 0.821 330 E CB -0.573 29.146 29.700 0.031 0.000 0.750 330 E HN 0.569 nan 8.360 nan 0.000 0.477 331 K N 0.720 121.088 120.400 -0.054 0.000 2.211 331 K HA -0.032 4.289 4.320 0.002 0.000 0.203 331 K C 2.069 178.459 176.600 -0.350 0.000 1.050 331 K CA 1.346 57.523 56.287 -0.184 0.000 0.945 331 K CB 0.076 32.456 32.500 -0.200 0.000 0.732 331 K HN 0.233 nan 8.250 nan 0.000 0.451 332 V N -1.438 118.380 119.914 -0.161 0.000 3.621 332 V HA 0.257 4.378 4.120 0.002 0.000 0.285 332 V C 0.363 176.665 176.094 0.346 0.000 1.346 332 V CA -0.144 62.093 62.300 -0.105 0.000 1.104 332 V CB -0.422 31.457 31.823 0.093 0.000 0.913 332 V HN -0.026 nan 8.190 nan 0.000 0.432 333 L N 1.654 123.046 121.223 0.282 0.000 2.342 333 L HA 0.794 5.135 4.340 0.002 0.000 0.271 333 L C 0.257 177.312 176.870 0.309 0.000 1.008 333 L CA -0.124 54.909 54.840 0.321 0.000 0.818 333 L CB 2.189 44.392 42.059 0.241 0.000 1.296 333 L HN 0.362 nan 8.230 nan 0.000 0.427 334 T N 0.000 114.733 114.554 0.299 0.000 3.816 334 T HA 0.000 4.351 4.350 0.002 0.000 0.228 334 T CA 0.000 62.207 62.100 0.178 0.000 1.349 334 T CB 0.000 68.925 68.868 0.094 0.000 0.612 334 T HN 0.000 nan 8.240 nan 0.000 0.658