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 3clr_1_D DATA FIRST_RESID 1 DATA SEQUENCE SKILVIAEHR RNDLRPVSLE LIGAANGLKK SGEDKVVVAV IGSQADAFVP DATA SEQUENCE ALSVNGVDEL VVVKGSSIDF DPDVFEASVS ALIAAHNPSV VLLPHSVDSL DATA SEQUENCE GYASSLASKT GYGFATDVYI VEYQGDELVA TRGGYNQKVN VEVDFPGKST DATA SEQUENCE VVLTIRPSVF KPLEGAGSPV VSNVDAPSVQ SRSQNKDYVE VGGGNDIDIT DATA SEQUENCE TVDFIMSIGR GIGEETNVEQ FRELADEAGA TLCCSAPIAD AGWLPKSRQV DATA SEQUENCE GQSGKVVGSC KLYVAMGISG SIQHMAGMKH VPTIIAVNTD PGASIFTIAK DATA SEQUENCE YGIVADIFDI EEELKAQLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 1 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 2 K N 1.171 121.571 120.400 0.001 0.000 2.270 2 K HA 0.639 4.959 4.320 -0.000 0.000 0.255 2 K C -1.136 175.458 176.600 -0.011 0.000 0.936 2 K CA -0.553 55.733 56.287 -0.001 0.000 0.809 2 K CB 1.680 34.193 32.500 0.021 0.000 1.131 2 K HN 0.466 nan 8.250 nan 0.000 0.427 3 I N 3.953 124.509 120.570 -0.023 0.000 2.339 3 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 3 I C -0.743 175.337 176.117 -0.061 0.000 0.994 3 I CA -1.084 60.194 61.300 -0.036 0.000 1.191 3 I CB 1.236 39.220 38.000 -0.028 0.000 1.343 3 I HN 0.315 nan 8.210 nan 0.000 0.458 4 L N 8.690 129.870 121.223 -0.071 0.000 2.275 4 L HA 0.497 4.837 4.340 -0.000 0.000 0.288 4 L C -0.642 176.186 176.870 -0.070 0.000 1.046 4 L CA -0.156 54.632 54.840 -0.087 0.000 0.805 4 L CB 1.451 43.462 42.059 -0.079 0.000 1.193 4 L HN 0.293 nan 8.230 nan 0.000 0.426 5 V N 6.571 126.446 119.914 -0.065 0.000 2.417 5 V HA 0.428 4.548 4.120 -0.000 0.000 0.291 5 V C -0.131 175.953 176.094 -0.016 0.000 1.024 5 V CA -0.637 61.639 62.300 -0.041 0.000 0.861 5 V CB 1.645 33.443 31.823 -0.043 0.000 0.985 5 V HN 0.498 nan 8.190 nan 0.000 0.436 6 I N 4.670 125.254 120.570 0.024 0.000 2.291 6 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 6 I C 0.858 177.023 176.117 0.080 0.000 1.050 6 I CA -0.136 61.206 61.300 0.070 0.000 1.245 6 I CB 0.807 38.905 38.000 0.163 0.000 1.405 6 I HN 0.697 nan 8.210 nan 0.000 0.478 7 A N 6.204 129.060 122.820 0.060 0.000 2.346 7 A HA 0.394 4.714 4.320 -0.000 0.000 0.255 7 A C 0.178 177.815 177.584 0.089 0.000 1.113 7 A CA -0.152 51.916 52.037 0.050 0.000 0.798 7 A CB 0.558 19.571 19.000 0.022 0.000 1.073 7 A HN 0.766 nan 8.150 nan 0.000 0.502 8 E N -0.952 119.262 120.200 0.023 0.000 2.290 8 E HA 0.519 4.869 4.350 -0.000 0.000 0.274 8 E C -1.466 175.075 176.600 -0.098 0.000 0.889 8 E CA -0.535 55.849 56.400 -0.027 0.000 0.760 8 E CB 1.281 30.950 29.700 -0.051 0.000 1.206 8 E HN 0.940 nan 8.360 nan 0.000 0.419 9 H N 1.842 120.798 119.070 -0.190 0.000 2.985 9 H HA 0.740 5.296 4.556 -0.000 0.000 0.360 9 H C -1.077 174.192 175.328 -0.099 0.000 1.221 9 H CA -1.142 54.727 56.048 -0.300 0.000 1.121 9 H CB 1.600 30.841 29.762 -0.868 0.000 1.854 9 H HN 0.435 nan 8.280 nan 0.000 0.551 10 R N 1.242 121.761 120.500 0.031 0.000 2.579 10 R HA 0.355 4.695 4.340 -0.000 0.000 0.260 10 R C -0.879 175.460 176.300 0.064 0.000 1.103 10 R CA -0.811 55.301 56.100 0.019 0.000 0.942 10 R CB 1.063 31.303 30.300 -0.099 0.000 1.251 10 R HN 0.932 nan 8.270 nan 0.000 0.450 11 R N 3.204 123.755 120.500 0.085 0.000 3.333 11 R HA -0.272 4.068 4.340 -0.000 0.000 0.256 11 R C -0.542 175.837 176.300 0.132 0.000 1.010 11 R CA 1.255 57.382 56.100 0.044 0.000 0.680 11 R CB -1.903 28.299 30.300 -0.164 0.000 1.102 11 R HN 1.097 nan 8.270 nan 0.000 0.440 12 N N -1.829 117.035 118.700 0.274 0.000 2.936 12 N HA -0.174 4.566 4.740 -0.000 0.000 0.236 12 N C -0.947 174.789 175.510 0.377 0.000 0.930 12 N CA 1.683 54.905 53.050 0.288 0.000 0.966 12 N CB -0.331 38.223 38.487 0.113 0.000 1.090 12 N HN 0.408 nan 8.380 nan 0.000 0.592 13 D N 0.430 121.030 120.400 0.333 0.000 2.362 13 D HA 0.378 5.018 4.640 -0.000 0.000 0.247 13 D C -0.455 175.959 176.300 0.189 0.000 1.050 13 D CA -0.561 53.598 54.000 0.265 0.000 0.839 13 D CB 1.665 42.532 40.800 0.111 0.000 1.283 13 D HN 0.015 nan 8.370 nan 0.000 0.477 14 L N 2.088 123.405 121.223 0.158 0.000 2.410 14 L HA 0.209 4.549 4.340 -0.000 0.000 0.273 14 L C 0.263 177.128 176.870 -0.009 0.000 1.152 14 L CA 0.063 54.883 54.840 -0.032 0.000 0.855 14 L CB 0.249 42.325 42.059 0.029 0.000 1.129 14 L HN 0.171 nan 8.230 nan 0.000 0.463 15 R N 6.945 127.419 120.500 -0.043 0.000 2.298 15 R HA 0.216 4.556 4.340 -0.000 0.000 0.310 15 R C -1.567 174.720 176.300 -0.021 0.000 1.068 15 R CA -1.391 54.688 56.100 -0.035 0.000 0.957 15 R CB 0.458 30.725 30.300 -0.056 0.000 1.003 15 R HN 0.556 nan 8.270 nan 0.000 0.454 16 P HA -0.143 nan 4.420 nan 0.000 0.225 16 P C 1.330 178.630 177.300 0.001 0.000 1.148 16 P CA 0.655 63.753 63.100 -0.004 0.000 0.779 16 P CB 0.204 31.900 31.700 -0.007 0.000 0.780 17 V N 0.656 120.568 119.914 -0.003 0.000 2.453 17 V HA -0.277 3.843 4.120 -0.000 0.000 0.252 17 V C 2.300 178.401 176.094 0.011 0.000 1.068 17 V CA 2.513 64.819 62.300 0.010 0.000 1.070 17 V CB -1.277 30.550 31.823 0.005 0.000 0.664 17 V HN 0.123 nan 8.190 nan 0.000 0.461 18 S N 0.079 115.780 115.700 0.002 0.000 2.380 18 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 18 S C 1.747 176.351 174.600 0.007 0.000 1.043 18 S CA 2.054 60.255 58.200 0.002 0.000 1.038 18 S CB -0.358 62.839 63.200 -0.005 0.000 0.872 18 S HN 0.604 nan 8.310 nan 0.000 0.456 19 L N 0.973 122.204 121.223 0.012 0.000 2.240 19 L HA -0.014 4.326 4.340 -0.000 0.000 0.211 19 L C 2.415 179.301 176.870 0.027 0.000 1.106 19 L CA 1.034 55.885 54.840 0.017 0.000 0.793 19 L CB -0.743 41.328 42.059 0.019 0.000 0.927 19 L HN 0.402 nan 8.230 nan 0.000 0.446 20 E N 0.576 120.799 120.200 0.038 0.000 2.085 20 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 20 E C 2.324 178.952 176.600 0.047 0.000 0.994 20 E CA 1.074 57.517 56.400 0.072 0.000 0.801 20 E CB -0.115 29.643 29.700 0.097 0.000 0.743 20 E HN 0.449 nan 8.360 nan 0.000 0.453 21 L N 0.607 121.832 121.223 0.004 0.000 2.083 21 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 21 L C 2.448 179.283 176.870 -0.059 0.000 1.083 21 L CA 0.870 55.678 54.840 -0.055 0.000 0.752 21 L CB -0.418 41.615 42.059 -0.043 0.000 0.899 21 L HN 0.159 nan 8.230 nan 0.000 0.433 22 I N -0.011 120.545 120.570 -0.024 0.000 2.226 22 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 22 I C 2.669 178.779 176.117 -0.012 0.000 1.100 22 I CA 1.438 62.726 61.300 -0.019 0.000 1.374 22 I CB -0.870 37.127 38.000 -0.005 0.000 1.057 22 I HN 0.261 nan 8.210 nan 0.000 0.413 23 G N 0.568 109.374 108.800 0.011 0.000 2.446 23 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 23 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 23 G C 1.878 176.792 174.900 0.025 0.000 1.168 23 G CA 0.898 46.022 45.100 0.039 0.000 0.771 23 G HN 0.493 nan 8.290 nan 0.000 0.551 24 A N 1.173 123.967 122.820 -0.044 0.000 1.908 24 A HA 0.192 4.512 4.320 -0.000 0.000 0.218 24 A C 2.837 180.327 177.584 -0.156 0.000 1.181 24 A CA 2.509 54.411 52.037 -0.224 0.000 0.627 24 A CB -0.867 17.726 19.000 -0.678 0.000 0.818 24 A HN 0.859 nan 8.150 nan 0.000 0.445 25 A N 0.117 122.868 122.820 -0.115 0.000 1.877 25 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 25 A C 1.984 179.551 177.584 -0.027 0.000 1.186 25 A CA 1.610 53.602 52.037 -0.074 0.000 0.620 25 A CB -0.698 18.264 19.000 -0.063 0.000 0.822 25 A HN 0.619 nan 8.150 nan 0.000 0.443 26 N N -0.195 118.497 118.700 -0.014 0.000 2.223 26 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 26 N C 1.788 177.312 175.510 0.023 0.000 1.016 26 N CA 1.311 54.365 53.050 0.006 0.000 0.863 26 N CB -0.320 38.173 38.487 0.010 0.000 0.983 26 N HN 0.519 nan 8.380 nan 0.000 0.429 27 G N 0.797 109.616 108.800 0.031 0.000 2.448 27 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 27 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 27 G C 1.531 176.470 174.900 0.065 0.000 1.135 27 G CA 0.111 45.246 45.100 0.057 0.000 0.784 27 G HN 0.172 nan 8.290 nan 0.000 0.543 28 L N 0.822 122.074 121.223 0.049 0.000 2.249 28 L HA 0.305 4.645 4.340 -0.000 0.000 0.207 28 L C 1.667 178.641 176.870 0.174 0.000 1.090 28 L CA 0.431 55.327 54.840 0.092 0.000 0.802 28 L CB -0.262 41.805 42.059 0.015 0.000 0.947 28 L HN 0.217 nan 8.230 nan 0.000 0.453 29 K N 0.377 120.835 120.400 0.097 0.000 2.436 29 K HA -0.035 4.285 4.320 -0.000 0.000 0.275 29 K C 0.336 176.949 176.600 0.022 0.000 0.999 29 K CA 0.053 56.377 56.287 0.062 0.000 0.980 29 K CB 0.585 33.096 32.500 0.019 0.000 0.919 29 K HN 0.115 nan 8.250 nan 0.000 0.484 30 K N 0.598 120.959 120.400 -0.065 0.000 2.305 30 K HA -0.022 4.298 4.320 -0.000 0.000 0.199 30 K C 0.499 177.061 176.600 -0.064 0.000 1.047 30 K CA 0.438 56.659 56.287 -0.110 0.000 0.976 30 K CB 0.283 32.621 32.500 -0.270 0.000 0.765 30 K HN 0.656 nan 8.250 nan 0.000 0.474 31 S N -1.839 113.831 115.700 -0.051 0.000 2.556 31 S HA 0.397 4.867 4.470 -0.000 0.000 0.271 31 S C 0.797 175.385 174.600 -0.021 0.000 1.135 31 S CA -0.510 57.668 58.200 -0.036 0.000 0.858 31 S CB 1.651 64.823 63.200 -0.047 0.000 1.114 31 S HN 0.178 nan 8.310 nan 0.000 0.468 32 G N 1.568 110.360 108.800 -0.014 0.000 2.476 32 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 32 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 32 G C 1.274 176.168 174.900 -0.010 0.000 1.164 32 G CA 1.595 46.690 45.100 -0.009 0.000 0.768 32 G HN 1.096 nan 8.290 nan 0.000 0.560 33 E N 0.801 120.993 120.200 -0.013 0.000 2.338 33 E HA 0.022 4.372 4.350 -0.000 0.000 0.197 33 E C 0.974 177.566 176.600 -0.014 0.000 1.007 33 E CA 0.974 57.366 56.400 -0.012 0.000 0.849 33 E CB -0.472 29.220 29.700 -0.014 0.000 0.774 33 E HN 0.466 nan 8.360 nan 0.000 0.506 34 D N 0.937 121.326 120.400 -0.019 0.000 2.399 34 D HA 0.242 4.882 4.640 -0.000 0.000 0.241 34 D C 0.031 176.324 176.300 -0.012 0.000 1.133 34 D CA 0.198 54.186 54.000 -0.019 0.000 0.890 34 D CB 0.947 41.731 40.800 -0.027 0.000 1.201 34 D HN 0.014 nan 8.370 nan 0.000 0.432 35 K N 0.480 120.874 120.400 -0.010 0.000 2.259 35 K HA 0.502 4.822 4.320 -0.000 0.000 0.249 35 K C -0.823 175.764 176.600 -0.021 0.000 0.942 35 K CA -0.973 55.308 56.287 -0.011 0.000 0.816 35 K CB 2.117 34.614 32.500 -0.005 0.000 1.155 35 K HN 0.084 nan 8.250 nan 0.000 0.428 36 V N 2.374 122.271 119.914 -0.027 0.000 2.370 36 V HA 0.299 4.419 4.120 -0.000 0.000 0.283 36 V C -0.247 175.810 176.094 -0.061 0.000 1.023 36 V CA -0.960 61.315 62.300 -0.041 0.000 0.857 36 V CB 1.557 33.361 31.823 -0.032 0.000 0.985 36 V HN 0.371 nan 8.190 nan 0.000 0.443 37 V N 6.090 125.945 119.914 -0.099 0.000 2.370 37 V HA 0.449 4.569 4.120 -0.000 0.000 0.283 37 V C -0.021 175.990 176.094 -0.138 0.000 1.023 37 V CA -0.546 61.656 62.300 -0.163 0.000 0.857 37 V CB 1.699 33.325 31.823 -0.328 0.000 0.985 37 V HN 0.595 nan 8.190 nan 0.000 0.443 38 V N 4.067 123.918 119.914 -0.105 0.000 2.483 38 V HA 0.843 4.963 4.120 -0.000 0.000 0.295 38 V C 0.382 176.433 176.094 -0.072 0.000 1.035 38 V CA -0.369 61.890 62.300 -0.070 0.000 0.896 38 V CB 1.732 33.535 31.823 -0.034 0.000 0.986 38 V HN 1.000 nan 8.190 nan 0.000 0.447 39 A N 4.010 126.797 122.820 -0.055 0.000 2.365 39 A HA 0.867 5.187 4.320 -0.000 0.000 0.318 39 A C -1.033 176.543 177.584 -0.012 0.000 1.091 39 A CA -0.662 51.349 52.037 -0.044 0.000 0.763 39 A CB 1.965 20.927 19.000 -0.064 0.000 1.248 39 A HN 0.872 nan 8.150 nan 0.000 0.442 40 V N 3.751 123.667 119.914 0.004 0.000 2.531 40 V HA 0.657 4.777 4.120 -0.000 0.000 0.301 40 V C -1.200 174.918 176.094 0.041 0.000 1.034 40 V CA -0.538 61.792 62.300 0.051 0.000 0.865 40 V CB 1.302 33.169 31.823 0.074 0.000 0.995 40 V HN 0.721 nan 8.190 nan 0.000 0.424 41 I N 6.427 127.032 120.570 0.059 0.000 2.406 41 I HA 0.918 5.088 4.170 -0.000 0.000 0.290 41 I C 0.381 176.652 176.117 0.255 0.000 0.999 41 I CA -0.159 61.113 61.300 -0.048 0.000 1.124 41 I CB 1.873 39.510 38.000 -0.605 0.000 1.289 41 I HN 0.866 nan 8.210 nan 0.000 0.441 42 G N 2.445 111.360 108.800 0.191 0.000 2.361 42 G HA2 0.160 4.120 3.960 -0.000 0.000 0.299 42 G HA3 0.160 4.120 3.960 -0.000 0.000 0.299 42 G C 0.081 175.072 174.900 0.153 0.000 1.544 42 G CA -0.058 45.206 45.100 0.273 0.000 0.860 42 G HN 0.582 nan 8.290 nan 0.000 0.610 43 S N -1.141 114.641 115.700 0.136 0.000 2.515 43 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 43 S C 1.053 175.688 174.600 0.060 0.000 0.987 43 S CA 1.388 59.634 58.200 0.077 0.000 0.936 43 S CB 0.059 63.298 63.200 0.064 0.000 0.766 43 S HN 0.580 nan 8.310 nan 0.000 0.528 44 Q N -0.199 119.648 119.800 0.077 0.000 2.158 44 Q HA 0.518 4.858 4.340 -0.000 0.000 0.306 44 Q C 0.896 176.875 176.000 -0.035 0.000 0.878 44 Q CA 0.119 55.930 55.803 0.014 0.000 1.136 44 Q CB 0.929 29.673 28.738 0.011 0.000 1.253 44 Q HN 0.581 nan 8.270 nan 0.000 0.441 45 A N 0.236 123.076 122.820 0.033 0.000 2.208 45 A HA -0.074 4.246 4.320 -0.000 0.000 0.209 45 A C 1.351 178.953 177.584 0.030 0.000 1.161 45 A CA 0.558 52.661 52.037 0.109 0.000 0.782 45 A CB 0.139 19.235 19.000 0.159 0.000 0.816 45 A HN 0.238 nan 8.150 nan 0.000 0.477 46 D N 0.765 121.138 120.400 -0.046 0.000 2.221 46 D HA -0.132 4.508 4.640 -0.000 0.000 0.204 46 D C 2.070 178.280 176.300 -0.150 0.000 0.982 46 D CA 1.290 55.252 54.000 -0.062 0.000 0.857 46 D CB -0.157 40.609 40.800 -0.056 0.000 0.934 46 D HN 0.475 nan 8.370 nan 0.000 0.475 47 A N 0.148 122.772 122.820 -0.326 0.000 2.024 47 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 47 A C 1.694 178.951 177.584 -0.546 0.000 1.164 47 A CA 0.839 52.582 52.037 -0.490 0.000 0.643 47 A CB -0.859 17.716 19.000 -0.708 0.000 0.806 47 A HN 0.214 nan 8.150 nan 0.000 0.451 48 F N -1.244 118.659 119.950 -0.078 0.000 2.797 48 F HA 0.065 4.592 4.527 -0.000 0.000 0.302 48 F C 1.923 177.703 175.800 -0.034 0.000 1.130 48 F CA -0.015 57.949 58.000 -0.060 0.000 1.387 48 F CB -0.049 38.899 39.000 -0.087 0.000 1.107 48 F HN -0.009 nan 8.300 nan 0.000 0.577 49 V N 1.379 121.328 119.914 0.059 0.000 2.287 49 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 49 V C -0.215 175.902 176.094 0.038 0.000 1.053 49 V CA 2.045 64.372 62.300 0.045 0.000 1.027 49 V CB -1.483 30.347 31.823 0.011 0.000 0.646 49 V HN 0.202 nan 8.190 nan 0.000 0.447 50 P HA -0.146 nan 4.420 nan 0.000 0.215 50 P C 1.526 178.849 177.300 0.040 0.000 1.153 50 P CA 2.000 65.111 63.100 0.019 0.000 0.853 50 P CB -0.149 31.551 31.700 0.001 0.000 0.788 51 A N -1.388 121.474 122.820 0.070 0.000 2.119 51 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 51 A C 1.851 179.480 177.584 0.074 0.000 1.153 51 A CA 1.008 53.095 52.037 0.083 0.000 0.692 51 A CB -1.193 17.888 19.000 0.134 0.000 0.799 51 A HN 0.162 nan 8.150 nan 0.000 0.458 52 L N -0.521 120.748 121.223 0.076 0.000 2.693 52 L HA 0.156 4.496 4.340 -0.000 0.000 0.235 52 L C 0.332 177.222 176.870 0.033 0.000 1.127 52 L CA -0.069 54.802 54.840 0.053 0.000 0.914 52 L CB 0.561 42.656 42.059 0.060 0.000 1.193 52 L HN 0.073 nan 8.230 nan 0.000 0.502 53 S N 1.443 117.161 115.700 0.030 0.000 3.940 53 S HA 0.333 4.803 4.470 -0.000 0.000 0.210 53 S C 0.018 174.627 174.600 0.016 0.000 1.419 53 S CA -0.355 57.856 58.200 0.019 0.000 0.912 53 S CB -0.092 63.117 63.200 0.016 0.000 1.489 53 S HN 0.168 nan 8.310 nan 0.000 0.469 54 V N -0.037 119.886 119.914 0.015 0.000 3.102 54 V HA 0.630 4.750 4.120 -0.000 0.000 0.312 54 V C -0.103 175.996 176.094 0.010 0.000 1.135 54 V CA -1.615 60.694 62.300 0.014 0.000 1.022 54 V CB 1.343 33.176 31.823 0.017 0.000 1.056 54 V HN 0.341 nan 8.190 nan 0.000 0.436 55 N N 1.288 119.994 118.700 0.010 0.000 2.357 55 N HA 0.313 5.053 4.740 -0.000 0.000 0.257 55 N C 1.134 176.648 175.510 0.007 0.000 1.250 55 N CA 2.024 55.079 53.050 0.008 0.000 0.862 55 N CB 0.557 39.050 38.487 0.010 0.000 1.066 55 N HN 1.880 nan 8.380 nan 0.000 0.468 56 G N 1.439 110.241 108.800 0.004 0.000 2.157 56 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.239 56 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.239 56 G C -0.403 174.494 174.900 -0.005 0.000 0.982 56 G CA 0.265 45.365 45.100 0.001 0.000 0.650 56 G HN 0.614 nan 8.290 nan 0.000 0.527 57 V N 1.601 121.512 119.914 -0.005 0.000 2.328 57 V HA 0.374 4.494 4.120 -0.000 0.000 0.278 57 V C 0.729 176.817 176.094 -0.011 0.000 1.021 57 V CA -0.224 62.069 62.300 -0.011 0.000 0.838 57 V CB 1.527 33.346 31.823 -0.007 0.000 0.999 57 V HN 0.227 nan 8.190 nan 0.000 0.447 58 D N 2.938 123.327 120.400 -0.017 0.000 2.201 58 D HA 0.066 4.706 4.640 -0.000 0.000 0.209 58 D C 0.444 176.736 176.300 -0.013 0.000 0.961 58 D CA 0.910 54.902 54.000 -0.013 0.000 0.861 58 D CB 0.903 41.696 40.800 -0.012 0.000 0.997 58 D HN 0.642 nan 8.370 nan 0.000 0.486 59 E N 0.236 120.419 120.200 -0.029 0.000 2.272 59 E HA 0.482 4.832 4.350 -0.000 0.000 0.269 59 E C -0.993 175.579 176.600 -0.047 0.000 0.877 59 E CA -0.429 55.952 56.400 -0.031 0.000 0.755 59 E CB 3.006 32.683 29.700 -0.037 0.000 1.192 59 E HN -0.088 nan 8.360 nan 0.000 0.422 60 L N 3.450 124.658 121.223 -0.026 0.000 2.343 60 L HA 0.479 4.819 4.340 -0.000 0.000 0.278 60 L C -1.414 175.449 176.870 -0.011 0.000 0.996 60 L CA -0.906 53.921 54.840 -0.021 0.000 0.831 60 L CB 1.487 43.546 42.059 -0.001 0.000 1.232 60 L HN 0.361 nan 8.230 nan 0.000 0.413 61 V N 5.496 125.396 119.914 -0.022 0.000 2.357 61 V HA 0.304 4.424 4.120 -0.000 0.000 0.284 61 V C 0.078 176.176 176.094 0.005 0.000 1.018 61 V CA -0.627 61.673 62.300 0.000 0.000 0.841 61 V CB 1.869 33.693 31.823 0.003 0.000 0.991 61 V HN 0.423 nan 8.190 nan 0.000 0.437 62 V N 6.224 126.147 119.914 0.016 0.000 2.385 62 V HA 0.274 4.394 4.120 -0.000 0.000 0.269 62 V C 0.101 176.201 176.094 0.009 0.000 1.043 62 V CA -0.382 61.930 62.300 0.021 0.000 0.906 62 V CB 1.460 33.298 31.823 0.025 0.000 0.995 62 V HN 0.620 nan 8.190 nan 0.000 0.467 63 V N 5.663 125.574 119.914 -0.004 0.000 2.333 63 V HA 0.320 4.440 4.120 -0.000 0.000 0.274 63 V C 0.270 176.355 176.094 -0.015 0.000 1.028 63 V CA -0.732 61.552 62.300 -0.027 0.000 0.851 63 V CB 1.234 33.010 31.823 -0.079 0.000 1.000 63 V HN 0.840 nan 8.190 nan 0.000 0.456 64 K N 4.158 124.555 120.400 -0.006 0.000 2.263 64 K HA 0.595 4.915 4.320 -0.000 0.000 0.282 64 K C 0.398 176.995 176.600 -0.004 0.000 1.089 64 K CA -0.152 56.139 56.287 0.007 0.000 0.907 64 K CB 0.743 33.247 32.500 0.007 0.000 1.148 64 K HN 0.850 nan 8.250 nan 0.000 0.470 65 G N 0.591 109.392 108.800 0.002 0.000 2.887 65 G HA2 0.115 4.075 3.960 -0.000 0.000 0.277 65 G HA3 0.115 4.075 3.960 -0.000 0.000 0.277 65 G C 0.572 175.480 174.900 0.012 0.000 1.346 65 G CA -0.508 44.589 45.100 -0.006 0.000 1.058 65 G HN 0.597 nan 8.290 nan 0.000 0.535 66 S N -1.310 114.392 115.700 0.003 0.000 2.461 66 S HA 0.073 4.543 4.470 -0.000 0.000 0.228 66 S C 1.241 175.849 174.600 0.014 0.000 1.005 66 S CA 0.821 59.023 58.200 0.003 0.000 0.942 66 S CB -0.365 62.828 63.200 -0.011 0.000 0.776 66 S HN 1.017 nan 8.310 nan 0.000 0.514 67 S N -0.014 115.703 115.700 0.029 0.000 2.578 67 S HA 0.651 5.121 4.470 -0.000 0.000 0.301 67 S C 0.811 175.472 174.600 0.102 0.000 1.091 67 S CA -0.960 57.265 58.200 0.041 0.000 1.032 67 S CB 0.968 64.171 63.200 0.006 0.000 1.064 67 S HN 0.164 nan 8.310 nan 0.000 0.508 68 I N 0.635 121.274 120.570 0.115 0.000 2.133 68 I HA -0.045 4.125 4.170 -0.000 0.000 0.238 68 I C 0.544 176.842 176.117 0.301 0.000 1.074 68 I CA 1.263 62.678 61.300 0.191 0.000 1.342 68 I CB -0.136 37.965 38.000 0.168 0.000 1.053 68 I HN 0.610 nan 8.210 nan 0.000 0.404 69 D N -0.651 119.887 120.400 0.229 0.000 2.588 69 D HA 0.210 4.850 4.640 -0.000 0.000 0.268 69 D C -0.635 175.735 176.300 0.116 0.000 1.176 69 D CA -0.661 53.460 54.000 0.201 0.000 1.080 69 D CB 0.461 41.409 40.800 0.246 0.000 1.186 69 D HN -0.151 nan 8.370 nan 0.000 0.619 70 F N 1.715 121.570 119.950 -0.158 0.000 2.623 70 F HA 0.041 4.568 4.527 -0.000 0.000 0.386 70 F C 0.276 175.936 175.800 -0.233 0.000 1.068 70 F CA 0.593 58.346 58.000 -0.412 0.000 1.265 70 F CB 0.200 38.858 39.000 -0.571 0.000 1.026 70 F HN -0.030 nan 8.300 nan 0.000 0.568 71 D N 8.512 128.196 120.400 -1.194 0.000 2.863 71 D HA 0.246 4.886 4.640 -0.000 0.000 0.245 71 D C -2.285 173.256 176.300 -1.264 0.000 1.211 71 D CA -1.845 51.568 54.000 -0.978 0.000 0.888 71 D CB 2.676 43.258 40.800 -0.362 0.000 1.483 71 D HN 0.195 nan 8.370 nan 0.000 0.533 72 P HA -0.073 nan 4.420 nan 0.000 0.217 72 P C 0.693 177.884 177.300 -0.181 0.000 1.150 72 P CA 0.854 63.697 63.100 -0.430 0.000 0.832 72 P CB 0.691 32.372 31.700 -0.032 0.000 0.787 73 D N -0.421 119.885 120.400 -0.157 0.000 2.097 73 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 73 D C 2.146 178.399 176.300 -0.078 0.000 0.984 73 D CA 0.867 54.821 54.000 -0.077 0.000 0.826 73 D CB -0.906 39.856 40.800 -0.063 0.000 0.973 73 D HN -0.057 nan 8.370 nan 0.000 0.460 74 V N 0.685 120.538 119.914 -0.102 0.000 2.287 74 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 74 V C 2.209 178.255 176.094 -0.080 0.000 1.053 74 V CA 1.329 63.589 62.300 -0.067 0.000 1.027 74 V CB -0.548 31.256 31.823 -0.033 0.000 0.646 74 V HN 0.057 nan 8.190 nan 0.000 0.447 75 F N 0.507 120.231 119.950 -0.377 0.000 2.113 75 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 75 F C 2.559 178.101 175.800 -0.431 0.000 1.103 75 F CA 1.947 59.652 58.000 -0.491 0.000 1.248 75 F CB -0.559 37.946 39.000 -0.826 0.000 0.999 75 F HN 0.199 nan 8.300 nan 0.000 0.475 76 E N 0.086 120.200 120.200 -0.143 0.000 2.058 76 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 76 E C 2.317 178.953 176.600 0.060 0.000 0.997 76 E CA 1.204 57.668 56.400 0.106 0.000 0.801 76 E CB -0.229 29.586 29.700 0.192 0.000 0.746 76 E HN 0.306 nan 8.360 nan 0.000 0.450 77 A N 0.434 123.255 122.820 0.002 0.000 1.902 77 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 77 A C 2.390 179.963 177.584 -0.019 0.000 1.181 77 A CA 1.901 53.936 52.037 -0.003 0.000 0.623 77 A CB -0.600 18.387 19.000 -0.020 0.000 0.818 77 A HN 0.297 nan 8.150 nan 0.000 0.443 78 S N -0.545 115.111 115.700 -0.074 0.000 2.355 78 S HA -0.113 4.356 4.470 -0.000 0.000 0.222 78 S C 1.882 176.446 174.600 -0.060 0.000 1.031 78 S CA 1.448 59.586 58.200 -0.104 0.000 0.993 78 S CB -0.425 62.636 63.200 -0.231 0.000 0.859 78 S HN 0.335 nan 8.310 nan 0.000 0.453 79 V N 1.296 121.188 119.914 -0.036 0.000 2.427 79 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 79 V C 2.537 178.684 176.094 0.088 0.000 1.051 79 V CA 1.725 64.056 62.300 0.052 0.000 1.048 79 V CB -0.776 31.158 31.823 0.186 0.000 0.666 79 V HN 0.538 nan 8.190 nan 0.000 0.456 80 S N 0.214 115.977 115.700 0.106 0.000 2.370 80 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 80 S C 2.093 176.745 174.600 0.086 0.000 1.033 80 S CA 1.796 60.071 58.200 0.125 0.000 1.011 80 S CB -0.272 62.995 63.200 0.111 0.000 0.852 80 S HN 0.622 nan 8.310 nan 0.000 0.457 81 A N 0.880 123.730 122.820 0.049 0.000 1.968 81 A HA 0.195 4.515 4.320 -0.000 0.000 0.217 81 A C 2.167 179.777 177.584 0.043 0.000 1.169 81 A CA 0.956 53.012 52.037 0.032 0.000 0.638 81 A CB -0.604 18.401 19.000 0.009 0.000 0.812 81 A HN 0.561 nan 8.150 nan 0.000 0.446 82 L N -0.527 120.736 121.223 0.067 0.000 2.083 82 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 82 L C 2.398 179.364 176.870 0.160 0.000 1.083 82 L CA 1.197 56.127 54.840 0.150 0.000 0.752 82 L CB -0.455 41.665 42.059 0.101 0.000 0.899 82 L HN 0.372 nan 8.230 nan 0.000 0.433 83 I N -0.395 120.224 120.570 0.081 0.000 2.252 83 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 83 I C 2.801 178.948 176.117 0.050 0.000 1.102 83 I CA 1.067 62.390 61.300 0.039 0.000 1.385 83 I CB -0.472 37.511 38.000 -0.028 0.000 1.064 83 I HN 0.194 nan 8.210 nan 0.000 0.414 84 A N 0.876 123.730 122.820 0.056 0.000 1.883 84 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 84 A C 2.532 180.097 177.584 -0.031 0.000 1.186 84 A CA 2.212 54.266 52.037 0.028 0.000 0.624 84 A CB -0.946 18.069 19.000 0.025 0.000 0.822 84 A HN 0.443 nan 8.150 nan 0.000 0.444 85 A N -1.771 120.999 122.820 -0.084 0.000 1.898 85 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 85 A C 1.971 179.317 177.584 -0.398 0.000 1.181 85 A CA 1.509 53.384 52.037 -0.270 0.000 0.620 85 A CB -0.656 18.103 19.000 -0.400 0.000 0.819 85 A HN 0.691 nan 8.150 nan 0.000 0.442 86 H N -0.831 118.233 119.070 -0.011 0.000 2.622 86 H HA 0.088 4.644 4.556 -0.000 0.000 0.269 86 H C -0.153 175.164 175.328 -0.018 0.000 0.977 86 H CA 0.329 56.367 56.048 -0.015 0.000 1.179 86 H CB 0.131 29.881 29.762 -0.021 0.000 1.458 86 H HN 0.481 nan 8.280 nan 0.000 0.531 87 N N 1.277 120.009 118.700 0.052 0.000 2.714 87 N HA -0.114 4.626 4.740 -0.000 0.000 0.252 87 N C -2.490 173.033 175.510 0.021 0.000 1.014 87 N CA 0.351 53.417 53.050 0.028 0.000 0.735 87 N CB -1.126 37.371 38.487 0.017 0.000 0.924 87 N HN 0.418 nan 8.380 nan 0.000 0.540 88 P HA 0.126 nan 4.420 nan 0.000 0.271 88 P C 0.601 177.878 177.300 -0.039 0.000 1.218 88 P CA -0.170 62.922 63.100 -0.013 0.000 0.780 88 P CB 0.936 32.614 31.700 -0.037 0.000 0.901 89 S N 0.565 116.255 115.700 -0.017 0.000 2.387 89 S HA 0.042 4.512 4.470 -0.000 0.000 0.226 89 S C 0.902 175.478 174.600 -0.040 0.000 1.026 89 S CA 0.579 58.777 58.200 -0.002 0.000 0.972 89 S CB -0.015 63.213 63.200 0.048 0.000 0.814 89 S HN 0.382 nan 8.310 nan 0.000 0.477 90 V N 1.567 121.449 119.914 -0.054 0.000 2.760 90 V HA 0.489 4.609 4.120 -0.000 0.000 0.309 90 V C -0.891 175.134 176.094 -0.115 0.000 1.077 90 V CA -0.782 61.454 62.300 -0.107 0.000 0.910 90 V CB 2.088 33.861 31.823 -0.084 0.000 1.008 90 V HN -0.031 nan 8.190 nan 0.000 0.424 91 V N 5.547 125.375 119.914 -0.144 0.000 2.448 91 V HA 0.532 4.652 4.120 -0.000 0.000 0.295 91 V C -0.441 175.595 176.094 -0.097 0.000 1.025 91 V CA -0.479 61.754 62.300 -0.111 0.000 0.859 91 V CB 1.701 33.452 31.823 -0.121 0.000 0.988 91 V HN 0.655 nan 8.190 nan 0.000 0.431 92 L N 5.989 127.165 121.223 -0.079 0.000 2.305 92 L HA 0.596 4.936 4.340 -0.000 0.000 0.284 92 L C -0.993 175.860 176.870 -0.029 0.000 1.013 92 L CA -0.520 54.271 54.840 -0.081 0.000 0.819 92 L CB 1.558 43.545 42.059 -0.120 0.000 1.227 92 L HN 0.380 nan 8.230 nan 0.000 0.417 93 L N 5.440 126.657 121.223 -0.009 0.000 2.330 93 L HA 0.663 5.003 4.340 -0.000 0.000 0.271 93 L C -2.189 174.692 176.870 0.019 0.000 1.013 93 L CA -1.860 52.998 54.840 0.031 0.000 0.816 93 L CB 1.418 43.498 42.059 0.034 0.000 1.287 93 L HN 0.312 nan 8.230 nan 0.000 0.435 94 P HA 0.066 nan 4.420 nan 0.000 0.275 94 P C -0.823 176.503 177.300 0.043 0.000 1.228 94 P CA -0.223 62.895 63.100 0.029 0.000 0.786 94 P CB 0.445 32.148 31.700 0.005 0.000 0.927 95 H N 1.523 120.575 119.070 -0.031 0.000 2.998 95 H HA 0.266 4.822 4.556 -0.000 0.000 0.241 95 H C 0.105 175.403 175.328 -0.050 0.000 1.852 95 H CA 0.134 56.158 56.048 -0.040 0.000 1.419 95 H CB -0.795 28.955 29.762 -0.021 0.000 1.793 95 H HN 0.279 nan 8.280 nan 0.000 0.553 96 S N 0.364 115.942 115.700 -0.203 0.000 2.689 96 S HA 0.260 4.730 4.470 -0.000 0.000 0.306 96 S C 1.239 175.666 174.600 -0.288 0.000 1.104 96 S CA -0.550 57.526 58.200 -0.208 0.000 0.973 96 S CB 1.361 64.465 63.200 -0.161 0.000 1.121 96 S HN 0.143 nan 8.310 nan 0.000 0.523 97 V N 1.299 121.065 119.914 -0.246 0.000 2.332 97 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 97 V C 2.163 178.043 176.094 -0.357 0.000 1.055 97 V CA 2.422 64.576 62.300 -0.243 0.000 1.038 97 V CB -1.081 30.643 31.823 -0.165 0.000 0.651 97 V HN 0.862 nan 8.190 nan 0.000 0.450 98 D N 0.218 120.307 120.400 -0.519 0.000 2.103 98 D HA -0.150 4.490 4.640 -0.000 0.000 0.190 98 D C 2.457 178.251 176.300 -0.844 0.000 0.997 98 D CA 1.934 55.261 54.000 -1.122 0.000 0.833 98 D CB -0.452 39.658 40.800 -1.151 0.000 0.961 98 D HN 0.378 nan 8.370 nan 0.000 0.447 99 S N 0.209 115.666 115.700 -0.405 0.000 2.383 99 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 99 S C 2.134 176.599 174.600 -0.224 0.000 1.030 99 S CA 0.410 58.475 58.200 -0.226 0.000 1.002 99 S CB -0.252 62.843 63.200 -0.174 0.000 0.829 99 S HN 0.278 nan 8.310 nan 0.000 0.467 100 L N 0.812 121.899 121.223 -0.227 0.000 2.187 100 L HA -0.129 4.211 4.340 -0.000 0.000 0.213 100 L C 2.565 179.425 176.870 -0.017 0.000 1.100 100 L CA 1.260 56.019 54.840 -0.135 0.000 0.765 100 L CB -1.125 40.837 42.059 -0.161 0.000 0.904 100 L HN 0.431 nan 8.230 nan 0.000 0.437 101 G N -1.144 107.684 108.800 0.047 0.000 2.598 101 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.215 101 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.215 101 G C 1.117 176.251 174.900 0.389 0.000 1.131 101 G CA 0.926 46.180 45.100 0.257 0.000 0.785 101 G HN 0.668 nan 8.290 nan 0.000 0.539 102 Y N -4.046 116.356 120.300 0.170 0.000 2.532 102 Y HA 0.587 5.137 4.550 0.000 0.000 0.282 102 Y C 2.144 178.106 175.900 0.102 0.000 1.013 102 Y CA 0.336 58.531 58.100 0.159 0.000 1.159 102 Y CB -0.164 38.448 38.460 0.253 0.000 1.393 102 Y HN 0.044 nan 8.280 nan 0.000 0.580 103 A N 1.728 124.211 122.820 -0.560 0.000 1.908 103 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 103 A C 2.279 179.655 177.584 -0.347 0.000 1.181 103 A CA 2.744 54.493 52.037 -0.479 0.000 0.627 103 A CB -1.185 17.715 19.000 -0.166 0.000 0.818 103 A HN 0.716 nan 8.150 nan 0.000 0.445 104 S N -1.270 114.299 115.700 -0.218 0.000 2.522 104 S HA -0.016 4.454 4.470 -0.000 0.000 0.227 104 S C 1.891 176.321 174.600 -0.282 0.000 0.986 104 S CA 1.193 59.151 58.200 -0.405 0.000 0.929 104 S CB -0.258 62.934 63.200 -0.014 0.000 0.769 104 S HN 0.533 nan 8.310 nan 0.000 0.529 105 S N 1.444 117.069 115.700 -0.126 0.000 2.356 105 S HA 0.054 4.523 4.470 -0.000 0.000 0.219 105 S C 1.738 176.304 174.600 -0.057 0.000 1.036 105 S CA 0.752 58.924 58.200 -0.047 0.000 0.965 105 S CB -0.687 62.544 63.200 0.053 0.000 0.864 105 S HN 0.442 nan 8.310 nan 0.000 0.471 106 L N 2.137 123.357 121.223 -0.004 0.000 2.064 106 L HA -0.111 4.229 4.340 -0.000 0.000 0.216 106 L C 2.325 179.168 176.870 -0.047 0.000 1.077 106 L CA 2.450 57.318 54.840 0.047 0.000 0.766 106 L CB -0.979 41.161 42.059 0.135 0.000 0.890 106 L HN 0.393 nan 8.230 nan 0.000 0.435 107 A N -2.497 120.174 122.820 -0.249 0.000 2.072 107 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 107 A C 2.281 179.724 177.584 -0.235 0.000 1.156 107 A CA 1.181 53.040 52.037 -0.297 0.000 0.701 107 A CB -0.457 18.009 19.000 -0.889 0.000 0.816 107 A HN 0.500 nan 8.150 nan 0.000 0.458 108 S N 0.025 115.603 115.700 -0.204 0.000 2.436 108 S HA -0.054 4.416 4.470 -0.000 0.000 0.228 108 S C 1.829 176.359 174.600 -0.117 0.000 1.014 108 S CA 0.981 59.105 58.200 -0.128 0.000 0.950 108 S CB -0.073 63.072 63.200 -0.092 0.000 0.784 108 S HN 0.584 nan 8.310 nan 0.000 0.504 109 K N 1.098 121.419 120.400 -0.132 0.000 2.167 109 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 109 K C 0.888 177.375 176.600 -0.189 0.000 1.052 109 K CA 0.984 57.195 56.287 -0.127 0.000 0.956 109 K CB -0.082 32.359 32.500 -0.097 0.000 0.735 109 K HN 0.467 nan 8.250 nan 0.000 0.451 110 T N -2.503 111.856 114.554 -0.325 0.000 2.883 110 T HA 0.409 4.759 4.350 -0.000 0.000 0.284 110 T C 0.664 175.130 174.700 -0.389 0.000 1.041 110 T CA -0.906 60.913 62.100 -0.468 0.000 1.007 110 T CB 1.756 70.006 68.868 -1.030 0.000 1.220 110 T HN 0.073 nan 8.240 nan 0.000 0.552 111 G N 0.395 109.003 108.800 -0.319 0.000 3.581 111 G HA2 0.402 4.362 3.960 -0.000 0.000 0.255 111 G HA3 0.402 4.362 3.960 -0.000 0.000 0.255 111 G C -0.815 174.096 174.900 0.019 0.000 1.121 111 G CA -0.320 44.713 45.100 -0.111 0.000 1.739 111 G HN 0.479 nan 8.290 nan 0.000 0.646 112 Y N 0.362 120.674 120.300 0.020 0.000 2.310 112 Y HA 0.537 5.087 4.550 -0.000 0.000 0.326 112 Y C 1.173 177.116 175.900 0.071 0.000 1.151 112 Y CA -1.591 56.524 58.100 0.025 0.000 1.195 112 Y CB 0.957 39.419 38.460 0.002 0.000 1.210 112 Y HN 0.210 nan 8.280 nan 0.000 0.483 113 G N 1.611 110.549 108.800 0.231 0.000 2.554 113 G HA2 0.268 4.228 3.960 -0.000 0.000 0.238 113 G HA3 0.268 4.228 3.960 -0.000 0.000 0.238 113 G C -1.626 173.404 174.900 0.216 0.000 1.259 113 G CA 0.116 45.344 45.100 0.213 0.000 0.843 113 G HN 0.438 nan 8.290 nan 0.000 0.582 114 F N 0.674 120.694 119.950 0.116 0.000 2.622 114 F HA 0.623 5.150 4.527 -0.000 0.000 0.318 114 F C -0.441 175.474 175.800 0.191 0.000 1.135 114 F CA -0.731 57.313 58.000 0.073 0.000 1.015 114 F CB 1.536 40.585 39.000 0.082 0.000 1.275 114 F HN 0.884 nan 8.300 nan 0.000 0.457 115 A N 2.687 125.198 122.820 -0.516 0.000 2.594 115 A HA 0.802 5.122 4.320 -0.000 0.000 0.295 115 A C -0.979 176.205 177.584 -0.666 0.000 1.071 115 A CA -0.200 51.538 52.037 -0.498 0.000 0.685 115 A CB 1.577 20.546 19.000 -0.051 0.000 1.285 115 A HN 1.063 nan 8.150 nan 0.000 0.405 116 T N -1.839 112.393 114.554 -0.536 0.000 2.924 116 T HA 0.598 4.948 4.350 -0.000 0.000 0.291 116 T C -0.138 174.311 174.700 -0.417 0.000 1.045 116 T CA 0.395 62.236 62.100 -0.431 0.000 1.015 116 T CB 1.519 70.204 68.868 -0.304 0.000 1.103 116 T HN 1.415 nan 8.240 nan 0.000 0.496 117 D N 0.147 120.193 120.400 -0.589 0.000 2.689 117 D HA -0.150 4.490 4.640 -0.000 0.000 0.237 117 D C -0.403 175.782 176.300 -0.192 0.000 1.148 117 D CA 0.397 54.048 54.000 -0.582 0.000 0.656 117 D CB -1.364 38.966 40.800 -0.784 0.000 1.050 117 D HN 0.570 nan 8.370 nan 0.000 0.426 118 V N 1.704 121.532 119.914 -0.144 0.000 2.583 118 V HA 0.222 4.342 4.120 -0.000 0.000 0.287 118 V C 1.021 177.166 176.094 0.085 0.000 1.051 118 V CA 0.330 62.553 62.300 -0.128 0.000 1.010 118 V CB 1.017 32.772 31.823 -0.113 0.000 0.988 118 V HN 0.337 nan 8.190 nan 0.000 0.478 119 Y N 3.368 123.716 120.300 0.081 0.000 2.563 119 Y HA 0.661 5.211 4.550 -0.000 0.000 0.250 119 Y C -0.072 175.857 175.900 0.049 0.000 1.126 119 Y CA -0.930 57.221 58.100 0.085 0.000 1.231 119 Y CB -0.042 38.396 38.460 -0.037 0.000 1.288 119 Y HN 0.315 nan 8.280 nan 0.000 0.537 120 I N 1.289 121.893 120.570 0.058 0.000 2.619 120 I HA 0.615 4.785 4.170 -0.000 0.000 0.292 120 I C -1.483 174.705 176.117 0.119 0.000 1.100 120 I CA -1.383 59.992 61.300 0.126 0.000 1.043 120 I CB 2.749 40.764 38.000 0.026 0.000 1.239 120 I HN -0.147 nan 8.210 nan 0.000 0.420 121 V N 5.699 125.720 119.914 0.178 0.000 2.777 121 V HA 0.638 4.758 4.120 -0.000 0.000 0.306 121 V C -1.448 174.655 176.094 0.014 0.000 1.112 121 V CA 0.089 62.410 62.300 0.034 0.000 0.917 121 V CB 2.322 34.114 31.823 -0.052 0.000 1.018 121 V HN 0.994 nan 8.190 nan 0.000 0.426 122 E N 4.710 124.873 120.200 -0.062 0.000 2.423 122 E HA 0.475 4.825 4.350 -0.000 0.000 0.280 122 E C -2.070 174.438 176.600 -0.154 0.000 1.030 122 E CA -0.946 55.429 56.400 -0.040 0.000 0.812 122 E CB 1.723 31.438 29.700 0.025 0.000 1.313 122 E HN 0.492 nan 8.360 nan 0.000 0.456 123 Y N 0.831 121.150 120.300 0.031 0.000 2.313 123 Y HA 0.236 4.785 4.550 -0.000 0.000 0.332 123 Y C 0.010 175.926 175.900 0.026 0.000 1.071 123 Y CA -0.260 57.858 58.100 0.029 0.000 1.169 123 Y CB 1.858 40.330 38.460 0.020 0.000 1.192 123 Y HN 0.350 nan 8.280 nan 0.000 0.487 124 Q N 3.180 123.088 119.800 0.181 0.000 2.431 124 Q HA 0.387 4.726 4.340 -0.000 0.000 0.249 124 Q C 0.660 176.742 176.000 0.136 0.000 1.025 124 Q CA 0.014 55.890 55.803 0.121 0.000 0.835 124 Q CB 1.531 30.309 28.738 0.066 0.000 1.207 124 Q HN 1.034 nan 8.270 nan 0.000 0.490 125 G N 3.254 112.120 108.800 0.110 0.000 2.565 125 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.295 125 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.295 125 G C 0.191 175.144 174.900 0.088 0.000 1.165 125 G CA 0.372 45.517 45.100 0.074 0.000 0.977 125 G HN 0.663 nan 8.290 nan 0.000 0.546 126 D N 1.574 122.026 120.400 0.088 0.000 2.369 126 D HA 0.278 4.918 4.640 -0.000 0.000 0.211 126 D C 0.680 177.154 176.300 0.289 0.000 1.077 126 D CA 0.380 54.425 54.000 0.075 0.000 0.842 126 D CB 0.676 41.485 40.800 0.015 0.000 0.947 126 D HN 0.369 nan 8.370 nan 0.000 0.509 127 E N 1.138 121.517 120.200 0.299 0.000 2.130 127 E HA 0.217 4.567 4.350 -0.000 0.000 0.284 127 E C -0.814 175.896 176.600 0.184 0.000 1.018 127 E CA -0.663 55.879 56.400 0.237 0.000 0.817 127 E CB 0.715 30.487 29.700 0.121 0.000 1.078 127 E HN -0.086 nan 8.360 nan 0.000 0.396 128 L N 5.314 126.578 121.223 0.068 0.000 2.410 128 L HA 0.307 4.646 4.340 -0.000 0.000 0.273 128 L C -1.181 175.692 176.870 0.006 0.000 1.152 128 L CA -0.011 54.680 54.840 -0.249 0.000 0.855 128 L CB 0.856 42.780 42.059 -0.225 0.000 1.129 128 L HN 0.385 nan 8.230 nan 0.000 0.463 129 V N 5.570 125.441 119.914 -0.072 0.000 2.443 129 V HA 0.792 4.912 4.120 -0.000 0.000 0.293 129 V C -0.038 176.036 176.094 -0.032 0.000 1.021 129 V CA -0.410 61.862 62.300 -0.046 0.000 0.848 129 V CB 1.153 32.943 31.823 -0.055 0.000 0.998 129 V HN 0.977 nan 8.190 nan 0.000 0.424 130 A N 3.449 126.263 122.820 -0.009 0.000 2.350 130 A HA 0.933 5.253 4.320 -0.000 0.000 0.324 130 A C -0.104 177.407 177.584 -0.122 0.000 1.118 130 A CA -0.537 51.489 52.037 -0.018 0.000 0.783 130 A CB 1.533 20.605 19.000 0.119 0.000 1.236 130 A HN 0.688 nan 8.150 nan 0.000 0.457 131 T N 1.913 116.353 114.554 -0.189 0.000 2.841 131 T HA 0.681 5.031 4.350 -0.000 0.000 0.283 131 T C 0.003 174.346 174.700 -0.595 0.000 1.000 131 T CA -0.616 61.296 62.100 -0.313 0.000 0.977 131 T CB 1.265 69.972 68.868 -0.268 0.000 0.979 131 T HN 0.913 nan 8.240 nan 0.000 0.446 132 R N 0.597 120.778 120.500 -0.533 0.000 2.987 132 R HA 0.868 5.208 4.340 -0.000 0.000 0.248 132 R C -0.038 176.101 176.300 -0.268 0.000 1.264 132 R CA -1.215 54.538 56.100 -0.579 0.000 1.026 132 R CB 0.644 30.763 30.300 -0.302 0.000 1.286 132 R HN 0.663 nan 8.270 nan 0.000 0.483 133 G N -1.024 107.795 108.800 0.033 0.000 2.477 133 G HA2 0.562 4.522 3.960 -0.000 0.000 0.304 133 G HA3 0.562 4.522 3.960 -0.000 0.000 0.304 133 G C -0.799 174.101 174.900 0.000 0.000 1.175 133 G CA -0.515 44.668 45.100 0.139 0.000 0.907 133 G HN 0.693 nan 8.290 nan 0.000 0.509 134 G N -2.205 106.601 108.800 0.011 0.000 2.619 134 G HA2 0.513 4.473 3.960 -0.000 0.000 0.296 134 G HA3 0.513 4.473 3.960 -0.000 0.000 0.296 134 G C -0.929 173.974 174.900 0.006 0.000 1.334 134 G CA -0.830 44.206 45.100 -0.107 0.000 0.934 134 G HN 0.783 nan 8.290 nan 0.000 0.476 135 Y N -0.144 120.164 120.300 0.013 0.000 3.027 135 Y HA -0.270 4.280 4.550 -0.000 0.000 0.195 135 Y C 1.226 177.135 175.900 0.015 0.000 1.381 135 Y CA 0.811 58.919 58.100 0.013 0.000 1.015 135 Y CB -1.115 37.351 38.460 0.011 0.000 1.329 135 Y HN 0.941 nan 8.280 nan 0.000 0.462 136 N N 0.759 119.511 118.700 0.087 0.000 2.740 136 N HA -0.266 4.474 4.740 -0.000 0.000 0.248 136 N C -0.049 175.497 175.510 0.060 0.000 1.062 136 N CA 1.711 54.798 53.050 0.063 0.000 0.704 136 N CB -0.422 38.105 38.487 0.067 0.000 0.968 136 N HN 0.590 nan 8.380 nan 0.000 0.547 137 Q N -2.791 117.046 119.800 0.061 0.000 2.487 137 Q HA -0.252 4.088 4.340 -0.000 0.000 0.279 137 Q C 0.413 176.453 176.000 0.065 0.000 1.228 137 Q CA 1.571 57.408 55.803 0.057 0.000 0.873 137 Q CB -1.825 26.919 28.738 0.011 0.000 1.260 137 Q HN 0.779 nan 8.270 nan 0.000 0.471 138 K N -0.224 120.236 120.400 0.101 0.000 2.323 138 K HA 0.143 4.463 4.320 -0.000 0.000 0.197 138 K C 1.165 177.824 176.600 0.097 0.000 1.043 138 K CA 1.151 57.493 56.287 0.093 0.000 0.997 138 K CB 0.690 33.250 32.500 0.099 0.000 0.807 138 K HN 0.306 nan 8.250 nan 0.000 0.497 139 V N -1.974 118.017 119.914 0.129 0.000 3.074 139 V HA 0.393 4.513 4.120 -0.000 0.000 0.314 139 V C -1.108 175.054 176.094 0.113 0.000 1.117 139 V CA -1.225 61.145 62.300 0.116 0.000 1.014 139 V CB 1.808 33.720 31.823 0.148 0.000 1.057 139 V HN 0.028 nan 8.190 nan 0.000 0.438 140 N N 0.398 119.153 118.700 0.092 0.000 2.456 140 N HA 0.664 5.404 4.740 -0.000 0.000 0.288 140 N C -1.267 174.248 175.510 0.008 0.000 1.059 140 N CA -0.574 52.516 53.050 0.067 0.000 0.946 140 N CB 2.038 40.564 38.487 0.065 0.000 1.150 140 N HN 0.620 nan 8.380 nan 0.000 0.479 141 V N 1.724 121.608 119.914 -0.049 0.000 2.378 141 V HA 0.234 4.354 4.120 -0.000 0.000 0.288 141 V C -0.108 175.911 176.094 -0.124 0.000 1.016 141 V CA -0.662 61.593 62.300 -0.075 0.000 0.840 141 V CB 1.335 33.104 31.823 -0.090 0.000 0.994 141 V HN 0.680 nan 8.190 nan 0.000 0.431 142 E N 4.124 124.258 120.200 -0.109 0.000 2.156 142 E HA 0.657 5.007 4.350 -0.000 0.000 0.279 142 E C -0.994 175.506 176.600 -0.167 0.000 0.965 142 E CA -0.480 55.841 56.400 -0.132 0.000 0.789 142 E CB 2.006 31.649 29.700 -0.094 0.000 1.098 142 E HN 0.661 nan 8.360 nan 0.000 0.397 143 V N 1.421 121.194 119.914 -0.236 0.000 3.001 143 V HA 0.684 4.804 4.120 -0.000 0.000 0.314 143 V C -0.952 174.817 176.094 -0.541 0.000 1.099 143 V CA -0.774 61.304 62.300 -0.370 0.000 0.989 143 V CB 1.924 33.489 31.823 -0.430 0.000 1.040 143 V HN 0.805 nan 8.190 nan 0.000 0.434 144 D N 1.473 121.479 120.400 -0.657 0.000 2.758 144 D HA 0.613 5.253 4.640 -0.000 0.000 0.279 144 D C -0.998 174.718 176.300 -0.973 0.000 1.111 144 D CA -0.921 52.646 54.000 -0.722 0.000 1.109 144 D CB 1.532 42.191 40.800 -0.236 0.000 1.428 144 D HN 0.476 nan 8.370 nan 0.000 0.586 145 F N -0.733 119.212 119.950 -0.009 0.000 2.708 145 F HA 0.328 4.855 4.527 0.000 0.000 0.344 145 F C -2.349 173.467 175.800 0.027 0.000 1.447 145 F CA -1.631 56.376 58.000 0.012 0.000 1.140 145 F CB 1.373 40.382 39.000 0.015 0.000 1.657 145 F HN -0.111 nan 8.300 nan 0.000 0.598 146 P HA 0.173 nan 4.420 nan 0.000 0.262 146 P C 1.004 178.364 177.300 0.101 0.000 1.199 146 P CA 1.047 64.197 63.100 0.084 0.000 0.763 146 P CB 1.055 32.777 31.700 0.036 0.000 0.790 147 G N 2.355 111.214 108.800 0.098 0.000 2.199 147 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.254 147 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.254 147 G C 0.073 175.033 174.900 0.101 0.000 0.982 147 G CA -0.211 44.941 45.100 0.086 0.000 0.632 147 G HN 0.529 nan 8.290 nan 0.000 0.529 148 K N 1.537 122.017 120.400 0.134 0.000 2.284 148 K HA 0.478 4.798 4.320 -0.000 0.000 0.287 148 K C 1.456 178.121 176.600 0.108 0.000 1.081 148 K CA 0.403 56.772 56.287 0.137 0.000 0.910 148 K CB 1.366 33.971 32.500 0.175 0.000 1.088 148 K HN 0.445 nan 8.250 nan 0.000 0.478 149 S N 0.765 116.524 115.700 0.097 0.000 2.527 149 S HA 0.002 4.472 4.470 -0.000 0.000 0.222 149 S C 0.562 175.187 174.600 0.042 0.000 0.985 149 S CA 0.200 58.443 58.200 0.072 0.000 0.921 149 S CB 0.130 63.369 63.200 0.066 0.000 0.772 149 S HN 0.415 nan 8.310 nan 0.000 0.529 150 T N 1.885 116.465 114.554 0.042 0.000 2.879 150 T HA 0.608 4.958 4.350 -0.000 0.000 0.290 150 T C -1.157 173.474 174.700 -0.115 0.000 0.993 150 T CA -0.518 61.530 62.100 -0.088 0.000 0.975 150 T CB 1.921 70.634 68.868 -0.258 0.000 0.981 150 T HN 0.032 nan 8.240 nan 0.000 0.439 151 V N 3.856 123.645 119.914 -0.209 0.000 2.448 151 V HA 0.475 4.595 4.120 -0.000 0.000 0.295 151 V C -0.197 175.726 176.094 -0.285 0.000 1.025 151 V CA -0.790 61.313 62.300 -0.327 0.000 0.859 151 V CB 1.888 33.319 31.823 -0.652 0.000 0.988 151 V HN 0.706 nan 8.190 nan 0.000 0.431 152 V N 6.841 126.660 119.914 -0.159 0.000 2.370 152 V HA 0.494 4.614 4.120 -0.000 0.000 0.279 152 V C -0.160 175.923 176.094 -0.019 0.000 1.029 152 V CA -0.332 61.948 62.300 -0.034 0.000 0.870 152 V CB 1.375 33.279 31.823 0.135 0.000 0.984 152 V HN 0.620 nan 8.190 nan 0.000 0.451 153 L N 4.603 125.764 121.223 -0.103 0.000 2.365 153 L HA 0.639 4.979 4.340 -0.000 0.000 0.273 153 L C 0.353 177.169 176.870 -0.090 0.000 1.000 153 L CA -0.524 54.222 54.840 -0.157 0.000 0.819 153 L CB 2.465 44.409 42.059 -0.192 0.000 1.284 153 L HN 0.725 nan 8.230 nan 0.000 0.418 154 T N 0.324 114.813 114.554 -0.109 0.000 2.875 154 T HA 0.625 4.975 4.350 -0.000 0.000 0.284 154 T C -0.299 174.375 174.700 -0.043 0.000 0.995 154 T CA -0.658 61.431 62.100 -0.017 0.000 1.060 154 T CB 1.320 70.266 68.868 0.130 0.000 0.967 154 T HN 0.223 nan 8.240 nan 0.000 0.476 155 I N 2.531 123.109 120.570 0.013 0.000 2.378 155 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 155 I C 0.647 176.838 176.117 0.124 0.000 0.992 155 I CA -0.936 60.385 61.300 0.035 0.000 1.154 155 I CB 1.690 39.667 38.000 -0.038 0.000 1.315 155 I HN 0.838 nan 8.210 nan 0.000 0.448 156 R N 7.339 127.937 120.500 0.162 0.000 2.484 156 R HA 0.182 4.522 4.340 -0.000 0.000 0.293 156 R C -2.316 174.084 176.300 0.165 0.000 1.023 156 R CA -0.843 55.353 56.100 0.160 0.000 1.037 156 R CB 0.382 30.784 30.300 0.169 0.000 0.951 156 R HN 0.274 nan 8.270 nan 0.000 0.418 157 P HA 0.015 nan 4.420 nan 0.000 0.269 157 P C -0.554 176.778 177.300 0.053 0.000 1.215 157 P CA 0.178 63.327 63.100 0.082 0.000 0.780 157 P CB 0.793 32.519 31.700 0.044 0.000 0.898 158 S N -1.126 114.600 115.700 0.043 0.000 3.586 158 S HA -0.116 4.354 4.470 -0.000 0.000 0.309 158 S C 0.831 175.415 174.600 -0.026 0.000 1.195 158 S CA 0.851 59.054 58.200 0.005 0.000 0.895 158 S CB -1.940 61.249 63.200 -0.019 0.000 0.983 158 S HN 0.347 nan 8.310 nan 0.000 0.563 159 V N -1.729 118.175 119.914 -0.017 0.000 2.911 159 V HA 0.340 4.460 4.120 -0.000 0.000 0.237 159 V C 0.530 176.429 176.094 -0.325 0.000 1.156 159 V CA 0.814 62.994 62.300 -0.199 0.000 1.180 159 V CB 0.048 31.716 31.823 -0.257 0.000 0.932 159 V HN 0.458 nan 8.190 nan 0.000 0.483 160 F N 1.475 121.431 119.950 0.011 0.000 2.404 160 F HA 0.629 5.156 4.527 -0.000 0.000 0.339 160 F C 0.604 176.406 175.800 0.003 0.000 1.105 160 F CA -0.651 57.355 58.000 0.009 0.000 1.087 160 F CB 0.624 39.630 39.000 0.009 0.000 1.143 160 F HN -0.055 nan 8.300 nan 0.000 0.491 161 K N 4.006 124.496 120.400 0.150 0.000 2.205 161 K HA 0.541 4.861 4.320 -0.000 0.000 0.279 161 K C -2.831 173.819 176.600 0.084 0.000 1.027 161 K CA -1.936 54.399 56.287 0.080 0.000 0.932 161 K CB -0.413 32.113 32.500 0.044 0.000 1.032 161 K HN 0.423 nan 8.250 nan 0.000 0.466 162 P HA 0.254 nan 4.420 nan 0.000 0.274 162 P C -0.494 176.828 177.300 0.036 0.000 1.237 162 P CA -0.693 62.434 63.100 0.044 0.000 0.793 162 P CB 0.469 32.188 31.700 0.031 0.000 0.977 163 L N 0.395 121.636 121.223 0.030 0.000 2.456 163 L HA 0.389 4.729 4.340 -0.000 0.000 0.257 163 L C 1.214 178.095 176.870 0.019 0.000 1.162 163 L CA -0.132 54.722 54.840 0.024 0.000 0.808 163 L CB -0.605 41.467 42.059 0.021 0.000 1.136 163 L HN 0.527 nan 8.230 nan 0.000 0.466 164 E N -0.098 120.112 120.200 0.016 0.000 2.191 164 E HA 0.619 4.969 4.350 -0.000 0.000 0.274 164 E C 0.238 176.846 176.600 0.012 0.000 0.948 164 E CA -0.222 56.186 56.400 0.013 0.000 0.802 164 E CB 1.442 31.148 29.700 0.011 0.000 1.137 164 E HN 1.068 nan 8.360 nan 0.000 0.397 165 G N -0.696 108.111 108.800 0.011 0.000 2.603 165 G HA2 0.469 4.429 3.960 -0.000 0.000 0.686 165 G HA3 0.469 4.429 3.960 -0.000 0.000 0.686 165 G C 0.368 175.274 174.900 0.011 0.000 1.286 165 G CA -0.172 44.934 45.100 0.010 0.000 0.871 165 G HN 1.864 nan 8.290 nan 0.000 0.568 166 A N -0.655 122.170 122.820 0.009 0.000 2.259 166 A HA 1.039 5.359 4.320 -0.000 0.000 0.278 166 A C 1.015 178.604 177.584 0.008 0.000 1.107 166 A CA 0.894 52.937 52.037 0.010 0.000 0.828 166 A CB 1.071 20.076 19.000 0.008 0.000 1.111 166 A HN 2.616 nan 8.150 nan 0.000 0.498 167 G N -1.769 107.036 108.800 0.008 0.000 2.682 167 G HA2 0.527 4.487 3.960 -0.000 0.000 0.290 167 G HA3 0.527 4.487 3.960 -0.000 0.000 0.290 167 G C -0.693 174.211 174.900 0.006 0.000 1.425 167 G CA 0.301 45.405 45.100 0.006 0.000 0.807 167 G HN 1.499 nan 8.290 nan 0.000 0.482 168 S N 1.046 116.749 115.700 0.004 0.000 2.062 168 S HA 0.505 4.975 4.470 -0.000 0.000 0.163 168 S C -2.281 172.321 174.600 0.003 0.000 1.612 168 S CA -0.967 57.235 58.200 0.004 0.000 1.251 168 S CB 0.932 64.134 63.200 0.003 0.000 1.174 168 S HN 0.575 nan 8.310 nan 0.000 0.428 169 P HA 0.175 nan 4.420 nan 0.000 0.269 169 P C -0.214 177.087 177.300 0.003 0.000 1.215 169 P CA -0.313 62.787 63.100 0.001 0.000 0.780 169 P CB 0.662 32.361 31.700 -0.001 0.000 0.898 170 V N 2.763 122.680 119.914 0.004 0.000 2.446 170 V HA 0.024 4.144 4.120 -0.000 0.000 0.276 170 V C 0.655 176.754 176.094 0.009 0.000 1.030 170 V CA -0.076 62.229 62.300 0.008 0.000 1.033 170 V CB 0.755 32.586 31.823 0.013 0.000 0.993 170 V HN 0.239 nan 8.190 nan 0.000 0.477 171 V N 5.832 125.752 119.914 0.009 0.000 2.439 171 V HA 0.631 4.751 4.120 -0.000 0.000 0.282 171 V C 0.293 176.395 176.094 0.014 0.000 1.039 171 V CA -0.115 62.191 62.300 0.010 0.000 0.913 171 V CB 1.734 33.562 31.823 0.008 0.000 0.983 171 V HN 1.032 nan 8.190 nan 0.000 0.460 172 S N 3.554 119.266 115.700 0.019 0.000 2.632 172 S HA 0.696 5.166 4.470 -0.000 0.000 0.289 172 S C -0.992 173.620 174.600 0.020 0.000 1.115 172 S CA -1.054 57.160 58.200 0.023 0.000 0.889 172 S CB 1.956 65.179 63.200 0.038 0.000 1.116 172 S HN 0.625 nan 8.310 nan 0.000 0.486 173 N N -0.113 118.597 118.700 0.016 0.000 2.354 173 N HA 0.679 5.419 4.740 -0.000 0.000 0.287 173 N C -1.009 174.508 175.510 0.012 0.000 1.016 173 N CA -0.668 52.389 53.050 0.012 0.000 0.871 173 N CB 2.074 40.565 38.487 0.006 0.000 1.299 173 N HN 0.780 nan 8.380 nan 0.000 0.482 174 V N -1.408 118.512 119.914 0.010 0.000 2.914 174 V HA 0.650 4.770 4.120 -0.000 0.000 0.314 174 V C -0.868 175.224 176.094 -0.003 0.000 1.084 174 V CA -0.960 61.343 62.300 0.005 0.000 0.963 174 V CB 2.177 34.007 31.823 0.012 0.000 1.025 174 V HN 0.425 nan 8.190 nan 0.000 0.432 175 D N 2.178 122.574 120.400 -0.007 0.000 2.264 175 D HA 0.615 5.255 4.640 -0.000 0.000 0.249 175 D C 0.450 176.738 176.300 -0.018 0.000 1.070 175 D CA 0.246 54.239 54.000 -0.011 0.000 0.912 175 D CB 1.997 42.791 40.800 -0.010 0.000 1.193 175 D HN 1.095 nan 8.370 nan 0.000 0.427 176 A N 2.644 125.448 122.820 -0.027 0.000 2.425 176 A HA 0.382 4.702 4.320 -0.000 0.000 0.242 176 A C -2.070 175.498 177.584 -0.028 0.000 1.077 176 A CA -0.845 51.170 52.037 -0.038 0.000 0.781 176 A CB -0.476 18.492 19.000 -0.054 0.000 1.020 176 A HN 0.338 nan 8.150 nan 0.000 0.494 177 P HA 0.092 nan 4.420 nan 0.000 0.267 177 P C -0.324 176.963 177.300 -0.020 0.000 1.200 177 P CA 0.210 63.298 63.100 -0.020 0.000 0.772 177 P CB 0.454 32.145 31.700 -0.016 0.000 0.855 178 S N 1.481 117.172 115.700 -0.016 0.000 3.869 178 S HA 0.274 4.744 4.470 -0.000 0.000 0.241 178 S C -0.136 174.455 174.600 -0.015 0.000 1.363 178 S CA -0.310 57.880 58.200 -0.015 0.000 0.894 178 S CB -0.670 62.522 63.200 -0.012 0.000 1.519 178 S HN 0.138 nan 8.310 nan 0.000 0.470 179 V N 2.052 121.955 119.914 -0.018 0.000 2.638 179 V HA 0.616 4.736 4.120 -0.000 0.000 0.306 179 V C 0.292 176.373 176.094 -0.022 0.000 1.052 179 V CA -1.087 61.202 62.300 -0.018 0.000 0.885 179 V CB 1.400 33.213 31.823 -0.017 0.000 0.999 179 V HN 0.639 nan 8.190 nan 0.000 0.424 180 Q N 1.943 121.730 119.800 -0.020 0.000 2.297 180 Q HA 0.505 4.845 4.340 -0.000 0.000 0.267 180 Q C 0.468 176.451 176.000 -0.028 0.000 1.006 180 Q CA 0.466 56.255 55.803 -0.023 0.000 0.896 180 Q CB 0.818 29.545 28.738 -0.019 0.000 1.186 180 Q HN 1.008 nan 8.270 nan 0.000 0.392 181 S N 0.995 116.673 115.700 -0.037 0.000 2.579 181 S HA 0.199 4.669 4.470 -0.000 0.000 0.275 181 S C 0.620 175.196 174.600 -0.040 0.000 1.345 181 S CA -0.228 57.943 58.200 -0.047 0.000 1.031 181 S CB 0.419 63.578 63.200 -0.067 0.000 0.892 181 S HN 0.723 nan 8.310 nan 0.000 0.529 182 R N 1.429 121.906 120.500 -0.039 0.000 2.356 182 R HA 0.173 4.513 4.340 -0.000 0.000 0.234 182 R C 0.076 176.355 176.300 -0.034 0.000 0.929 182 R CA 0.033 56.114 56.100 -0.031 0.000 1.084 182 R CB 0.135 30.421 30.300 -0.022 0.000 1.105 182 R HN 0.668 nan 8.270 nan 0.000 0.515 183 S N -0.921 114.750 115.700 -0.048 0.000 2.618 183 S HA 0.450 4.920 4.470 -0.000 0.000 0.277 183 S C -1.152 173.412 174.600 -0.059 0.000 1.138 183 S CA -1.116 57.054 58.200 -0.050 0.000 0.844 183 S CB 2.584 65.752 63.200 -0.053 0.000 1.127 183 S HN -0.167 nan 8.310 nan 0.000 0.474 184 Q N 1.477 121.243 119.800 -0.056 0.000 2.292 184 Q HA 0.482 4.822 4.340 -0.000 0.000 0.270 184 Q C -1.393 174.565 176.000 -0.071 0.000 1.024 184 Q CA -0.540 55.228 55.803 -0.059 0.000 0.768 184 Q CB 1.927 30.638 28.738 -0.045 0.000 1.250 184 Q HN 0.715 nan 8.270 nan 0.000 0.447 185 N N 2.172 120.819 118.700 -0.088 0.000 2.518 185 N HA 0.197 4.937 4.740 -0.000 0.000 0.266 185 N C 0.259 175.694 175.510 -0.125 0.000 1.196 185 N CA 0.069 53.047 53.050 -0.121 0.000 0.947 185 N CB 1.094 39.495 38.487 -0.143 0.000 1.098 185 N HN 0.295 nan 8.380 nan 0.000 0.450 186 K N 0.557 120.867 120.400 -0.150 0.000 1.932 186 K HA 0.341 4.661 4.320 -0.000 0.000 0.262 186 K C -0.543 175.944 176.600 -0.188 0.000 0.987 186 K CA -0.519 55.691 56.287 -0.127 0.000 1.217 186 K CB -0.064 32.388 32.500 -0.080 0.000 2.659 186 K HN 0.362 nan 8.250 nan 0.000 0.982 187 D N 1.198 121.525 120.400 -0.123 0.000 2.414 187 D HA 0.078 4.718 4.640 -0.000 0.000 0.242 187 D C -0.143 176.059 176.300 -0.164 0.000 1.129 187 D CA 0.495 54.434 54.000 -0.102 0.000 0.885 187 D CB 0.047 40.834 40.800 -0.020 0.000 1.198 187 D HN 0.137 nan 8.370 nan 0.000 0.437 188 Y N 0.050 120.359 120.300 0.016 0.000 2.457 188 Y HA 0.265 4.815 4.550 -0.000 0.000 0.341 188 Y C 0.711 176.617 175.900 0.011 0.000 1.240 188 Y CA -0.190 57.918 58.100 0.014 0.000 1.437 188 Y CB 0.703 39.173 38.460 0.017 0.000 1.328 188 Y HN -0.025 nan 8.280 nan 0.000 0.588 189 V N 1.958 121.984 119.914 0.187 0.000 2.686 189 V HA 0.213 4.333 4.120 -0.000 0.000 0.306 189 V C -0.660 175.483 176.094 0.081 0.000 1.065 189 V CA -1.190 61.170 62.300 0.100 0.000 0.894 189 V CB 1.815 33.675 31.823 0.061 0.000 1.004 189 V HN 0.626 nan 8.190 nan 0.000 0.424 190 E N 2.767 123.001 120.200 0.056 0.000 2.338 190 E HA 0.398 4.747 4.350 -0.000 0.000 0.272 190 E C -0.008 176.609 176.600 0.029 0.000 1.029 190 E CA -0.320 56.102 56.400 0.036 0.000 0.872 190 E CB 1.455 31.172 29.700 0.027 0.000 1.015 190 E HN 0.736 nan 8.360 nan 0.000 0.417 191 V N 2.622 122.549 119.914 0.022 0.000 2.814 191 V HA 0.308 4.428 4.120 -0.000 0.000 0.307 191 V C 0.867 176.971 176.094 0.017 0.000 1.089 191 V CA 0.309 62.619 62.300 0.017 0.000 1.212 191 V CB 0.236 32.065 31.823 0.010 0.000 0.912 191 V HN 0.649 nan 8.190 nan 0.000 0.497 192 G N 2.145 110.955 108.800 0.017 0.000 2.543 192 G HA2 0.724 4.684 3.960 -0.000 0.000 0.290 192 G HA3 0.724 4.684 3.960 -0.000 0.000 0.290 192 G C 0.368 175.279 174.900 0.018 0.000 1.310 192 G CA -0.084 45.027 45.100 0.018 0.000 1.025 192 G HN 2.334 nan 8.290 nan 0.000 0.502 193 G N -2.239 106.573 108.800 0.020 0.000 2.631 193 G HA2 0.435 4.395 3.960 -0.000 0.000 0.504 193 G HA3 0.435 4.395 3.960 -0.000 0.000 0.504 193 G C 0.374 175.287 174.900 0.021 0.000 1.306 193 G CA 0.014 45.127 45.100 0.023 0.000 0.897 193 G HN 1.680 nan 8.290 nan 0.000 0.520 194 G N -0.962 107.851 108.800 0.022 0.000 2.599 194 G HA2 0.497 4.457 3.960 -0.000 0.000 0.264 194 G HA3 0.497 4.457 3.960 -0.000 0.000 0.264 194 G C 0.082 174.993 174.900 0.019 0.000 1.200 194 G CA 0.118 45.230 45.100 0.020 0.000 0.896 194 G HN 0.892 nan 8.290 nan 0.000 0.536 195 N N -0.093 118.617 118.700 0.017 0.000 2.666 195 N HA 0.065 4.805 4.740 -0.000 0.000 0.253 195 N C 0.033 175.551 175.510 0.014 0.000 1.621 195 N CA -0.309 52.750 53.050 0.015 0.000 0.785 195 N CB 1.142 39.637 38.487 0.014 0.000 1.332 195 N HN 0.631 nan 8.380 nan 0.000 0.514 196 D N -0.481 119.928 120.400 0.014 0.000 2.333 196 D HA 0.077 4.717 4.640 -0.000 0.000 0.208 196 D C 0.478 176.785 176.300 0.012 0.000 0.984 196 D CA 0.628 54.636 54.000 0.013 0.000 0.873 196 D CB 1.074 41.881 40.800 0.012 0.000 0.935 196 D HN 0.319 nan 8.370 nan 0.000 0.521 197 I N 0.450 121.028 120.570 0.013 0.000 2.607 197 I HA 0.122 4.292 4.170 -0.000 0.000 0.290 197 I C -1.148 174.979 176.117 0.016 0.000 1.129 197 I CA -0.966 60.342 61.300 0.014 0.000 1.042 197 I CB 2.612 40.619 38.000 0.011 0.000 1.242 197 I HN -0.266 nan 8.210 nan 0.000 0.421 198 D N 6.654 127.065 120.400 0.018 0.000 2.411 198 D HA 0.234 4.873 4.640 -0.000 0.000 0.225 198 D C 1.072 177.388 176.300 0.026 0.000 1.156 198 D CA -0.336 53.675 54.000 0.019 0.000 0.874 198 D CB 0.996 41.806 40.800 0.017 0.000 1.034 198 D HN 0.559 nan 8.370 nan 0.000 0.502 199 I N 1.240 121.828 120.570 0.029 0.000 3.001 199 I HA -0.095 4.075 4.170 -0.000 0.000 0.268 199 I C 1.631 177.780 176.117 0.054 0.000 1.267 199 I CA 0.803 62.128 61.300 0.042 0.000 1.472 199 I CB -0.460 37.568 38.000 0.046 0.000 1.089 199 I HN 0.218 nan 8.210 nan 0.000 0.468 200 T N -1.979 112.599 114.554 0.040 0.000 3.118 200 T HA -0.028 4.322 4.350 -0.000 0.000 0.260 200 T C 1.609 176.336 174.700 0.045 0.000 1.139 200 T CA 1.132 63.256 62.100 0.040 0.000 1.085 200 T CB -0.763 68.115 68.868 0.017 0.000 0.934 200 T HN 0.613 nan 8.240 nan 0.000 0.518 201 T N -0.298 114.283 114.554 0.044 0.000 3.040 201 T HA 0.339 4.689 4.350 -0.000 0.000 0.250 201 T C 0.611 175.344 174.700 0.056 0.000 1.058 201 T CA 0.067 62.193 62.100 0.043 0.000 0.988 201 T CB -0.404 68.483 68.868 0.032 0.000 0.993 201 T HN 0.463 nan 8.240 nan 0.000 0.519 202 V N 1.145 121.099 119.914 0.067 0.000 2.644 202 V HA 0.592 4.712 4.120 -0.000 0.000 0.295 202 V C 0.698 176.856 176.094 0.108 0.000 1.053 202 V CA -0.512 61.834 62.300 0.077 0.000 0.987 202 V CB 1.510 33.370 31.823 0.062 0.000 1.006 202 V HN 0.293 nan 8.190 nan 0.000 0.472 203 D N 2.146 122.622 120.400 0.126 0.000 2.367 203 D HA 0.123 4.763 4.640 -0.000 0.000 0.207 203 D C 0.083 176.526 176.300 0.238 0.000 1.034 203 D CA 0.264 54.354 54.000 0.150 0.000 0.861 203 D CB 0.204 41.071 40.800 0.111 0.000 0.943 203 D HN 0.589 nan 8.370 nan 0.000 0.515 204 F N 0.614 120.588 119.950 0.040 0.000 2.671 204 F HA 0.456 4.983 4.527 -0.000 0.000 0.332 204 F C -1.715 174.088 175.800 0.006 0.000 1.189 204 F CA -1.201 56.815 58.000 0.026 0.000 0.988 204 F CB 1.092 40.102 39.000 0.016 0.000 1.258 204 F HN -0.330 nan 8.300 nan 0.000 0.471 205 I N 6.625 127.268 120.570 0.122 0.000 2.509 205 I HA 0.425 4.595 4.170 -0.000 0.000 0.293 205 I C -0.773 175.157 176.117 -0.310 0.000 1.020 205 I CA -0.841 60.359 61.300 -0.167 0.000 1.088 205 I CB 2.425 40.367 38.000 -0.095 0.000 1.267 205 I HN 0.598 nan 8.210 nan 0.000 0.430 206 M N 4.667 124.046 119.600 -0.367 0.000 2.227 206 M HA 0.357 4.837 4.480 -0.000 0.000 0.335 206 M C -0.528 175.594 176.300 -0.296 0.000 1.053 206 M CA -0.213 54.907 55.300 -0.300 0.000 0.973 206 M CB 1.977 34.455 32.600 -0.204 0.000 1.623 206 M HN 0.458 nan 8.290 nan 0.000 0.434 207 S N 4.479 119.960 115.700 -0.365 0.000 2.502 207 S HA 0.801 5.271 4.470 -0.000 0.000 0.304 207 S C -0.852 173.616 174.600 -0.220 0.000 1.097 207 S CA -0.830 57.199 58.200 -0.286 0.000 1.045 207 S CB 0.787 63.760 63.200 -0.379 0.000 1.019 207 S HN 0.640 nan 8.310 nan 0.000 0.481 208 I N 1.941 122.400 120.570 -0.186 0.000 2.562 208 I HA 0.984 5.154 4.170 -0.000 0.000 0.301 208 I C 0.402 176.409 176.117 -0.182 0.000 1.003 208 I CA -0.805 60.333 61.300 -0.270 0.000 1.127 208 I CB 1.704 39.481 38.000 -0.371 0.000 1.304 208 I HN 0.648 nan 8.210 nan 0.000 0.446 209 G N 3.724 112.394 108.800 -0.215 0.000 3.209 209 G HA2 0.338 4.298 3.960 -0.000 0.000 0.236 209 G HA3 0.338 4.298 3.960 -0.000 0.000 0.236 209 G C 0.181 175.017 174.900 -0.107 0.000 1.329 209 G CA -0.909 44.093 45.100 -0.162 0.000 1.015 209 G HN 0.746 nan 8.290 nan 0.000 0.571 210 R N -0.706 119.743 120.500 -0.086 0.000 2.200 210 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 210 R C 2.360 178.671 176.300 0.018 0.000 1.127 210 R CA 1.499 57.581 56.100 -0.029 0.000 0.989 210 R CB -0.671 29.602 30.300 -0.043 0.000 0.869 210 R HN 0.554 nan 8.270 nan 0.000 0.459 211 G N 1.456 110.234 108.800 -0.037 0.000 2.501 211 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 211 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 211 G C 1.360 176.278 174.900 0.030 0.000 1.114 211 G CA 0.843 45.930 45.100 -0.021 0.000 0.757 211 G HN 0.563 nan 8.290 nan 0.000 0.559 212 I N -1.986 118.596 120.570 0.021 0.000 3.001 212 I HA 0.304 4.474 4.170 -0.000 0.000 0.268 212 I C 1.600 177.978 176.117 0.435 0.000 1.267 212 I CA 0.618 62.034 61.300 0.194 0.000 1.472 212 I CB -0.267 37.761 38.000 0.048 0.000 1.089 212 I HN 0.314 nan 8.210 nan 0.000 0.468 213 G N 1.523 110.516 108.800 0.322 0.000 2.523 213 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.271 213 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.271 213 G C -0.199 174.866 174.900 0.276 0.000 1.146 213 G CA 0.300 45.562 45.100 0.269 0.000 0.961 213 G HN 0.476 nan 8.290 nan 0.000 0.549 214 E N 0.986 121.243 120.200 0.095 0.000 2.369 214 E HA 0.301 4.651 4.350 -0.000 0.000 0.255 214 E C 1.399 177.696 176.600 -0.505 0.000 1.172 214 E CA 0.079 56.416 56.400 -0.105 0.000 0.932 214 E CB 0.762 30.400 29.700 -0.103 0.000 1.040 214 E HN 0.693 nan 8.360 nan 0.000 0.454 215 E N 0.388 119.901 120.200 -1.146 0.000 2.153 215 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 215 E C 1.292 177.557 176.600 -0.559 0.000 0.988 215 E CA 1.541 57.103 56.400 -1.397 0.000 0.811 215 E CB 0.074 28.755 29.700 -1.698 0.000 0.746 215 E HN 0.616 nan 8.360 nan 0.000 0.466 216 T N -0.644 113.695 114.554 -0.358 0.000 2.897 216 T HA -0.125 4.224 4.350 -0.000 0.000 0.271 216 T C 1.349 175.991 174.700 -0.096 0.000 1.084 216 T CA 1.142 63.130 62.100 -0.187 0.000 1.123 216 T CB -0.259 68.522 68.868 -0.145 0.000 0.865 216 T HN 0.072 nan 8.240 nan 0.000 0.496 217 N N 0.607 119.275 118.700 -0.053 0.000 2.412 217 N HA 0.148 4.888 4.740 -0.000 0.000 0.184 217 N C 1.651 177.320 175.510 0.264 0.000 1.101 217 N CA 0.127 53.261 53.050 0.140 0.000 0.881 217 N CB -0.051 38.611 38.487 0.292 0.000 0.969 217 N HN 0.316 nan 8.380 nan 0.000 0.459 218 V N 0.950 120.931 119.914 0.111 0.000 2.358 218 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 218 V C 2.394 178.596 176.094 0.181 0.000 1.047 218 V CA 1.526 63.928 62.300 0.171 0.000 1.035 218 V CB -0.353 31.513 31.823 0.072 0.000 0.658 218 V HN 0.228 nan 8.190 nan 0.000 0.452 219 E N 1.090 121.338 120.200 0.080 0.000 2.118 219 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 219 E C 2.311 178.926 176.600 0.024 0.000 0.992 219 E CA 1.925 58.348 56.400 0.039 0.000 0.804 219 E CB -0.362 29.336 29.700 -0.004 0.000 0.741 219 E HN 0.812 nan 8.360 nan 0.000 0.458 220 Q N -0.985 118.814 119.800 -0.000 0.000 2.167 220 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 220 Q C 1.820 177.666 176.000 -0.256 0.000 0.970 220 Q CA 1.416 57.129 55.803 -0.150 0.000 0.855 220 Q CB -0.480 28.120 28.738 -0.230 0.000 0.911 220 Q HN 0.366 nan 8.270 nan 0.000 0.438 221 F N 1.106 121.064 119.950 0.014 0.000 2.335 221 F HA 0.122 4.649 4.527 -0.000 0.000 0.296 221 F C 2.697 178.477 175.800 -0.033 0.000 1.091 221 F CA 0.735 58.728 58.000 -0.013 0.000 1.399 221 F CB -0.117 38.876 39.000 -0.013 0.000 1.067 221 F HN -0.005 nan 8.300 nan 0.000 0.520 222 R N 0.982 121.559 120.500 0.129 0.000 2.091 222 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 222 R C 1.924 178.226 176.300 0.003 0.000 1.136 222 R CA 1.962 58.092 56.100 0.050 0.000 0.959 222 R CB -0.250 30.076 30.300 0.044 0.000 0.856 222 R HN 0.320 nan 8.270 nan 0.000 0.437 223 E N 0.322 120.513 120.200 -0.016 0.000 2.051 223 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 223 E C 2.011 178.582 176.600 -0.049 0.000 0.991 223 E CA 1.301 57.678 56.400 -0.038 0.000 0.799 223 E CB -0.180 29.488 29.700 -0.054 0.000 0.748 223 E HN 0.216 nan 8.360 nan 0.000 0.449 224 L N 1.103 122.286 121.223 -0.068 0.000 2.012 224 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 224 L C 2.233 179.071 176.870 -0.053 0.000 1.073 224 L CA 2.111 56.912 54.840 -0.066 0.000 0.748 224 L CB -0.598 41.405 42.059 -0.094 0.000 0.891 224 L HN 0.050 nan 8.230 nan 0.000 0.431 225 A N -0.595 122.192 122.820 -0.055 0.000 1.883 225 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 225 A C 1.982 179.498 177.584 -0.114 0.000 1.186 225 A CA 2.023 53.987 52.037 -0.122 0.000 0.624 225 A CB -0.989 17.945 19.000 -0.111 0.000 0.822 225 A HN 0.564 nan 8.150 nan 0.000 0.444 226 D N -0.456 119.905 120.400 -0.065 0.000 2.097 226 D HA -0.019 4.621 4.640 -0.000 0.000 0.195 226 D C 2.287 178.569 176.300 -0.030 0.000 0.989 226 D CA 2.005 55.978 54.000 -0.044 0.000 0.827 226 D CB -0.630 40.153 40.800 -0.028 0.000 0.966 226 D HN 0.635 nan 8.370 nan 0.000 0.456 227 E N 0.690 120.875 120.200 -0.026 0.000 2.153 227 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 227 E C 2.025 178.633 176.600 0.013 0.000 0.988 227 E CA 1.556 57.951 56.400 -0.009 0.000 0.811 227 E CB -0.770 28.921 29.700 -0.014 0.000 0.746 227 E HN 0.352 nan 8.360 nan 0.000 0.466 228 A N -1.042 121.784 122.820 0.009 0.000 2.072 228 A HA 0.458 4.778 4.320 -0.000 0.000 0.216 228 A C 2.325 179.994 177.584 0.141 0.000 1.156 228 A CA 1.360 53.447 52.037 0.084 0.000 0.701 228 A CB -0.245 18.799 19.000 0.074 0.000 0.816 228 A HN 1.611 nan 8.150 nan 0.000 0.458 229 G N -1.904 106.906 108.800 0.016 0.000 2.149 229 G HA2 0.171 4.131 3.960 -0.000 0.000 0.235 229 G HA3 0.171 4.131 3.960 -0.000 0.000 0.235 229 G C 0.217 175.054 174.900 -0.104 0.000 1.018 229 G CA 0.386 45.507 45.100 0.035 0.000 0.728 229 G HN 1.520 nan 8.290 nan 0.000 0.508 230 A N -0.586 121.963 122.820 -0.453 0.000 2.311 230 A HA 0.911 5.231 4.320 -0.000 0.000 0.334 230 A C 0.436 177.800 177.584 -0.366 0.000 1.139 230 A CA 0.264 51.808 52.037 -0.821 0.000 0.830 230 A CB 1.107 19.270 19.000 -1.395 0.000 1.234 230 A HN 0.724 nan 8.150 nan 0.000 0.483 231 T N 1.673 116.058 114.554 -0.281 0.000 2.806 231 T HA 0.399 4.749 4.350 -0.000 0.000 0.290 231 T C -0.235 174.374 174.700 -0.152 0.000 0.966 231 T CA -0.069 61.944 62.100 -0.146 0.000 1.060 231 T CB 0.569 69.396 68.868 -0.069 0.000 0.927 231 T HN 0.474 nan 8.240 nan 0.000 0.485 232 L N 4.397 125.561 121.223 -0.098 0.000 2.313 232 L HA 0.436 4.776 4.340 -0.000 0.000 0.282 232 L C -0.501 176.341 176.870 -0.047 0.000 1.092 232 L CA 0.078 54.873 54.840 -0.076 0.000 0.831 232 L CB -0.487 41.556 42.059 -0.027 0.000 1.159 232 L HN 0.816 nan 8.230 nan 0.000 0.442 233 C N 2.702 121.965 119.300 -0.062 0.000 3.028 233 C HA 0.894 5.354 4.460 -0.000 0.000 0.338 233 C C -0.126 174.865 174.990 0.002 0.000 1.366 233 C CA -0.846 58.166 59.018 -0.010 0.000 1.610 233 C CB 1.315 29.067 27.740 0.020 0.000 2.063 233 C HN 1.081 nan 8.230 nan 0.000 0.463 234 C N -0.132 119.206 119.300 0.064 0.000 3.332 234 C HA 0.890 5.350 4.460 -0.000 0.000 0.329 234 C C -0.057 175.037 174.990 0.174 0.000 1.434 234 C CA -0.533 58.527 59.018 0.070 0.000 1.314 234 C CB 0.740 28.502 27.740 0.035 0.000 1.664 234 C HN 1.098 nan 8.230 nan 0.000 0.457 235 S N 1.012 116.779 115.700 0.111 0.000 2.669 235 S HA 0.627 5.097 4.470 -0.000 0.000 0.270 235 S C 1.177 175.811 174.600 0.057 0.000 1.225 235 S CA 0.168 58.456 58.200 0.147 0.000 0.991 235 S CB 1.071 64.221 63.200 -0.084 0.000 0.987 235 S HN 2.189 nan 8.310 nan 0.000 0.552 236 A N 1.127 123.983 122.820 0.059 0.000 1.917 236 A HA 0.039 4.359 4.320 -0.000 0.000 0.219 236 A C -0.376 177.165 177.584 -0.072 0.000 1.182 236 A CA 1.687 53.722 52.037 -0.003 0.000 0.633 236 A CB -2.275 16.725 19.000 0.001 0.000 0.819 236 A HN 0.740 nan 8.150 nan 0.000 0.448 237 P HA -0.143 nan 4.420 nan 0.000 0.218 237 P C 1.278 178.393 177.300 -0.309 0.000 1.148 237 P CA 0.849 63.836 63.100 -0.187 0.000 0.822 237 P CB -0.111 31.485 31.700 -0.173 0.000 0.784 238 I N -0.413 120.019 120.570 -0.229 0.000 2.252 238 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 238 I C 2.240 178.229 176.117 -0.213 0.000 1.102 238 I CA 1.466 62.621 61.300 -0.242 0.000 1.385 238 I CB -1.921 36.062 38.000 -0.029 0.000 1.064 238 I HN -0.083 nan 8.210 nan 0.000 0.414 239 A N 0.532 123.285 122.820 -0.111 0.000 1.897 239 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 239 A C 1.963 179.484 177.584 -0.106 0.000 1.181 239 A CA 1.505 53.503 52.037 -0.065 0.000 0.620 239 A CB -0.573 18.414 19.000 -0.022 0.000 0.821 239 A HN 0.320 nan 8.150 nan 0.000 0.443 240 D N 0.462 120.780 120.400 -0.137 0.000 2.158 240 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 240 D C 1.997 178.183 176.300 -0.189 0.000 0.995 240 D CA 1.652 55.570 54.000 -0.136 0.000 0.846 240 D CB -0.355 40.364 40.800 -0.135 0.000 0.941 240 D HN 0.448 nan 8.370 nan 0.000 0.456 241 A N -0.558 122.043 122.820 -0.365 0.000 2.167 241 A HA 0.330 4.650 4.320 -0.000 0.000 0.214 241 A C 1.879 179.314 177.584 -0.249 0.000 1.151 241 A CA 1.438 53.169 52.037 -0.509 0.000 0.735 241 A CB -0.175 18.021 19.000 -1.341 0.000 0.802 241 A HN 0.306 nan 8.150 nan 0.000 0.467 242 G N -2.955 105.781 108.800 -0.107 0.000 2.175 242 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 242 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 242 G C 0.563 175.618 174.900 0.259 0.000 0.982 242 G CA 0.478 45.630 45.100 0.087 0.000 0.641 242 G HN 0.434 nan 8.290 nan 0.000 0.527 243 W N 0.045 121.352 121.300 0.012 0.000 2.518 243 W HA 0.574 5.234 4.660 -0.000 0.000 0.273 243 W C 1.359 177.886 176.519 0.013 0.000 1.247 243 W CA 0.374 57.728 57.345 0.014 0.000 1.288 243 W CB -0.315 29.154 29.460 0.015 0.000 1.107 243 W HN 0.242 nan 8.180 nan 0.000 0.586 244 L N -0.375 120.976 121.223 0.213 0.000 2.376 244 L HA 0.385 4.725 4.340 -0.000 0.000 0.258 244 L C -2.232 174.685 176.870 0.078 0.000 1.013 244 L CA -2.221 52.693 54.840 0.123 0.000 0.822 244 L CB 2.165 44.284 42.059 0.100 0.000 1.388 244 L HN -0.521 nan 8.230 nan 0.000 0.413 245 P HA 0.101 nan 4.420 nan 0.000 0.269 245 P C -0.116 177.202 177.300 0.030 0.000 1.215 245 P CA -0.426 62.699 63.100 0.041 0.000 0.780 245 P CB 0.566 32.287 31.700 0.035 0.000 0.898 246 K N 1.032 121.444 120.400 0.021 0.000 2.209 246 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 246 K C 1.776 178.385 176.600 0.015 0.000 1.048 246 K CA 1.680 57.975 56.287 0.013 0.000 0.940 246 K CB -0.922 31.583 32.500 0.008 0.000 0.729 246 K HN 0.606 nan 8.250 nan 0.000 0.451 247 S N 0.729 116.439 115.700 0.018 0.000 2.493 247 S HA -0.075 4.395 4.470 -0.000 0.000 0.243 247 S C 1.502 176.114 174.600 0.021 0.000 0.991 247 S CA 0.627 58.837 58.200 0.017 0.000 0.957 247 S CB -0.039 63.172 63.200 0.017 0.000 0.756 247 S HN 0.139 nan 8.310 nan 0.000 0.521 248 R N 0.984 121.499 120.500 0.025 0.000 2.334 248 R HA 0.296 4.636 4.340 -0.000 0.000 0.216 248 R C 0.631 176.954 176.300 0.040 0.000 0.905 248 R CA -0.013 56.105 56.100 0.031 0.000 1.064 248 R CB -0.489 29.829 30.300 0.031 0.000 1.046 248 R HN 0.675 nan 8.270 nan 0.000 0.508 249 Q N 1.254 121.074 119.800 0.032 0.000 2.286 249 Q HA 0.222 4.562 4.340 -0.000 0.000 0.257 249 Q C -0.931 175.082 176.000 0.021 0.000 0.941 249 Q CA -0.121 55.704 55.803 0.037 0.000 0.912 249 Q CB 1.189 29.939 28.738 0.020 0.000 1.192 249 Q HN -0.158 nan 8.270 nan 0.000 0.410 250 V N 4.131 124.057 119.914 0.021 0.000 2.435 250 V HA 0.844 4.964 4.120 -0.000 0.000 0.290 250 V C 0.571 176.512 176.094 -0.256 0.000 1.030 250 V CA 0.493 62.733 62.300 -0.099 0.000 0.881 250 V CB 0.775 32.547 31.823 -0.086 0.000 0.983 250 V HN 1.061 nan 8.190 nan 0.000 0.445 251 G N 3.407 112.083 108.800 -0.207 0.000 2.325 251 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.285 251 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.285 251 G C 0.195 175.038 174.900 -0.094 0.000 1.303 251 G CA 0.189 45.174 45.100 -0.192 0.000 0.970 251 G HN 0.588 nan 8.290 nan 0.000 0.490 252 Q N -0.343 119.417 119.800 -0.067 0.000 2.045 252 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 252 Q C 2.591 178.563 176.000 -0.046 0.000 0.991 252 Q CA 3.427 59.200 55.803 -0.050 0.000 0.851 252 Q CB -0.293 28.424 28.738 -0.036 0.000 0.911 252 Q HN 1.042 nan 8.270 nan 0.000 0.418 253 S N -1.453 114.225 115.700 -0.037 0.000 2.558 253 S HA 0.192 4.662 4.470 -0.000 0.000 0.217 253 S C 0.918 175.502 174.600 -0.027 0.000 0.975 253 S CA 0.041 58.222 58.200 -0.031 0.000 0.912 253 S CB 0.666 63.851 63.200 -0.025 0.000 0.776 253 S HN 0.456 nan 8.310 nan 0.000 0.526 254 G N 1.405 110.187 108.800 -0.031 0.000 3.075 254 G HA2 0.539 4.499 3.960 -0.000 0.000 0.156 254 G HA3 0.539 4.499 3.960 -0.000 0.000 0.156 254 G C -0.775 174.106 174.900 -0.031 0.000 1.403 254 G CA -0.740 44.345 45.100 -0.025 0.000 1.033 254 G HN 0.262 nan 8.290 nan 0.000 0.589 255 K N -0.201 120.182 120.400 -0.028 0.000 2.208 255 K HA 0.576 4.896 4.320 -0.000 0.000 0.247 255 K C -1.053 175.529 176.600 -0.030 0.000 0.953 255 K CA -0.744 55.530 56.287 -0.023 0.000 0.837 255 K CB 2.345 34.843 32.500 -0.003 0.000 1.131 255 K HN 0.145 nan 8.250 nan 0.000 0.431 256 V N 1.887 121.784 119.914 -0.028 0.000 2.383 256 V HA 0.103 4.223 4.120 -0.000 0.000 0.275 256 V C 0.484 176.596 176.094 0.031 0.000 1.036 256 V CA -0.926 61.362 62.300 -0.019 0.000 0.889 256 V CB 1.219 32.995 31.823 -0.078 0.000 0.985 256 V HN 0.560 nan 8.190 nan 0.000 0.459 257 V N 2.595 122.583 119.914 0.124 0.000 2.071 257 V HA 0.383 4.503 4.120 -0.000 0.000 0.254 257 V C 1.390 177.647 176.094 0.272 0.000 1.456 257 V CA 0.508 62.906 62.300 0.164 0.000 1.383 257 V CB -0.237 31.690 31.823 0.173 0.000 1.433 257 V HN 0.829 nan 8.190 nan 0.000 0.499 258 G N 2.600 111.470 108.800 0.116 0.000 2.448 258 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.219 258 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.219 258 G C 1.368 176.344 174.900 0.128 0.000 1.127 258 G CA 0.995 46.120 45.100 0.041 0.000 0.766 258 G HN 0.655 nan 8.290 nan 0.000 0.552 259 S N -1.098 114.674 115.700 0.120 0.000 2.575 259 S HA 0.074 4.544 4.470 -0.000 0.000 0.215 259 S C 0.929 175.603 174.600 0.125 0.000 0.966 259 S CA -0.511 57.752 58.200 0.104 0.000 0.911 259 S CB -0.024 63.221 63.200 0.076 0.000 0.780 259 S HN 0.399 nan 8.310 nan 0.000 0.514 260 C N 3.320 122.716 119.300 0.160 0.000 2.627 260 C HA 0.558 5.018 4.460 -0.000 0.000 0.404 260 C C 1.527 176.578 174.990 0.101 0.000 1.340 260 C CA 0.259 59.365 59.018 0.147 0.000 1.758 260 C CB -0.312 27.535 27.740 0.179 0.000 2.501 260 C HN 0.580 nan 8.230 nan 0.000 0.588 261 K N 3.884 124.344 120.400 0.100 0.000 2.308 261 K HA 0.336 4.656 4.320 -0.000 0.000 0.197 261 K C 0.131 176.768 176.600 0.061 0.000 1.049 261 K CA 0.695 57.018 56.287 0.061 0.000 0.991 261 K CB 0.104 32.628 32.500 0.040 0.000 0.836 261 K HN 0.688 nan 8.250 nan 0.000 0.500 262 L N 0.078 121.370 121.223 0.115 0.000 2.441 262 L HA 0.574 4.914 4.340 -0.000 0.000 0.270 262 L C -1.800 175.256 176.870 0.310 0.000 0.973 262 L CA -1.332 53.591 54.840 0.138 0.000 0.842 262 L CB 1.748 43.772 42.059 -0.057 0.000 1.239 262 L HN 0.315 nan 8.230 nan 0.000 0.406 263 Y N 4.896 125.270 120.300 0.123 0.000 2.326 263 Y HA 0.679 5.229 4.550 -0.000 0.000 0.329 263 Y C -1.125 174.839 175.900 0.107 0.000 0.973 263 Y CA -0.780 57.386 58.100 0.109 0.000 1.162 263 Y CB 1.731 40.207 38.460 0.028 0.000 1.147 263 Y HN 0.351 nan 8.280 nan 0.000 0.456 264 V N 6.236 126.124 119.914 -0.043 0.000 2.318 264 V HA 0.579 4.699 4.120 -0.000 0.000 0.271 264 V C 0.045 176.052 176.094 -0.145 0.000 1.030 264 V CA -0.607 61.692 62.300 -0.003 0.000 0.844 264 V CB 0.732 32.587 31.823 0.053 0.000 1.015 264 V HN 0.889 nan 8.190 nan 0.000 0.460 265 A N 7.289 130.103 122.820 -0.009 0.000 2.279 265 A HA 0.781 5.101 4.320 -0.000 0.000 0.306 265 A C -0.124 177.403 177.584 -0.095 0.000 1.300 265 A CA -0.340 51.685 52.037 -0.021 0.000 0.925 265 A CB 0.110 19.186 19.000 0.127 0.000 1.152 265 A HN 0.815 nan 8.150 nan 0.000 0.544 266 M N 2.704 122.208 119.600 -0.159 0.000 2.072 266 M HA 0.456 4.936 4.480 -0.000 0.000 0.331 266 M C 0.953 177.096 176.300 -0.263 0.000 1.004 266 M CA 0.223 55.407 55.300 -0.194 0.000 0.952 266 M CB 1.587 34.061 32.600 -0.210 0.000 1.511 266 M HN 1.186 nan 8.290 nan 0.000 0.422 267 G N 3.550 112.221 108.800 -0.215 0.000 2.198 267 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.257 267 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.257 267 G C -0.378 174.407 174.900 -0.191 0.000 1.042 267 G CA -0.168 44.813 45.100 -0.199 0.000 0.791 267 G HN 0.681 nan 8.290 nan 0.000 0.502 268 I N 0.917 121.360 120.570 -0.212 0.000 2.389 268 I HA 0.295 4.464 4.170 -0.000 0.000 0.288 268 I C 1.598 177.576 176.117 -0.232 0.000 0.999 268 I CA -0.178 60.968 61.300 -0.256 0.000 1.129 268 I CB 1.808 39.596 38.000 -0.353 0.000 1.288 268 I HN 0.193 nan 8.210 nan 0.000 0.444 269 S N 3.660 119.248 115.700 -0.186 0.000 2.428 269 S HA 0.032 4.502 4.470 -0.000 0.000 0.230 269 S C 1.340 175.855 174.600 -0.142 0.000 1.014 269 S CA 0.591 58.708 58.200 -0.138 0.000 0.957 269 S CB 0.009 63.163 63.200 -0.078 0.000 0.784 269 S HN 1.181 nan 8.310 nan 0.000 0.499 270 G N 1.803 110.516 108.800 -0.145 0.000 2.356 270 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.233 270 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.233 270 G C -0.032 174.847 174.900 -0.034 0.000 1.105 270 G CA 0.008 45.056 45.100 -0.086 0.000 0.861 270 G HN 1.352 nan 8.290 nan 0.000 0.493 271 S N -0.464 115.227 115.700 -0.016 0.000 2.566 271 S HA 0.384 4.854 4.470 -0.000 0.000 0.280 271 S C 1.808 176.420 174.600 0.020 0.000 1.343 271 S CA -0.119 58.086 58.200 0.007 0.000 1.036 271 S CB 0.979 64.191 63.200 0.020 0.000 0.866 271 S HN 0.374 nan 8.310 nan 0.000 0.526 272 I N 1.630 122.201 120.570 0.002 0.000 2.208 272 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 272 I C 2.541 178.659 176.117 0.002 0.000 1.097 272 I CA 1.722 63.015 61.300 -0.012 0.000 1.363 272 I CB -1.600 36.393 38.000 -0.012 0.000 1.051 272 I HN 0.722 nan 8.210 nan 0.000 0.413 273 Q N -0.861 118.951 119.800 0.020 0.000 2.167 273 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 273 Q C 2.151 178.155 176.000 0.008 0.000 0.970 273 Q CA 1.275 57.086 55.803 0.012 0.000 0.855 273 Q CB -0.507 28.242 28.738 0.017 0.000 0.911 273 Q HN 0.569 nan 8.270 nan 0.000 0.438 274 H N -0.257 118.789 119.070 -0.039 0.000 2.363 274 H HA 0.040 4.596 4.556 -0.000 0.000 0.301 274 H C 1.662 176.945 175.328 -0.075 0.000 1.074 274 H CA 1.514 57.535 56.048 -0.045 0.000 1.354 274 H CB 0.121 29.859 29.762 -0.040 0.000 1.397 274 H HN 0.140 nan 8.280 nan 0.000 0.516 275 M N -0.326 119.276 119.600 0.004 0.000 2.202 275 M HA -0.160 4.319 4.480 -0.000 0.000 0.262 275 M C 2.549 178.791 176.300 -0.098 0.000 1.063 275 M CA 1.300 56.561 55.300 -0.066 0.000 1.097 275 M CB -0.198 32.371 32.600 -0.051 0.000 1.382 275 M HN 0.464 nan 8.290 nan 0.000 0.413 276 A N 0.423 123.196 122.820 -0.078 0.000 2.024 276 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 276 A C 2.280 179.819 177.584 -0.075 0.000 1.164 276 A CA 1.944 53.942 52.037 -0.064 0.000 0.643 276 A CB -1.261 17.709 19.000 -0.051 0.000 0.806 276 A HN 0.587 nan 8.150 nan 0.000 0.451 277 G N -1.236 107.478 108.800 -0.143 0.000 2.683 277 G HA2 0.209 4.169 3.960 -0.000 0.000 0.213 277 G HA3 0.209 4.169 3.960 -0.000 0.000 0.213 277 G C 1.006 175.852 174.900 -0.091 0.000 1.142 277 G CA 1.119 46.136 45.100 -0.138 0.000 0.793 277 G HN 0.749 nan 8.290 nan 0.000 0.534 278 M N -0.892 118.581 119.600 -0.212 0.000 2.215 278 M HA 0.337 4.817 4.480 -0.000 0.000 0.391 278 M C 1.264 177.297 176.300 -0.445 0.000 0.914 278 M CA -0.028 55.001 55.300 -0.453 0.000 1.035 278 M CB 0.345 32.359 32.600 -0.976 0.000 1.944 278 M HN 0.031 nan 8.290 nan 0.000 0.656 279 K N 0.726 121.018 120.400 -0.181 0.000 2.362 279 K HA -0.102 4.218 4.320 -0.000 0.000 0.200 279 K C 1.429 177.952 176.600 -0.128 0.000 1.046 279 K CA 1.679 57.878 56.287 -0.147 0.000 0.952 279 K CB -0.780 31.671 32.500 -0.082 0.000 0.753 279 K HN 0.706 nan 8.250 nan 0.000 0.466 280 H N 0.191 119.195 119.070 -0.109 0.000 2.551 280 H HA 0.116 4.672 4.556 -0.000 0.000 0.266 280 H C 0.099 175.393 175.328 -0.056 0.000 0.977 280 H CA -0.133 55.871 56.048 -0.074 0.000 1.163 280 H CB -0.598 29.125 29.762 -0.064 0.000 1.381 280 H HN -0.066 nan 8.280 nan 0.000 0.581 281 V N 4.250 123.793 119.914 -0.619 0.000 2.529 281 V HA -0.018 4.102 4.120 -0.000 0.000 0.292 281 V C -1.030 174.984 176.094 -0.135 0.000 1.028 281 V CA -0.622 61.451 62.300 -0.378 0.000 1.074 281 V CB 1.381 33.007 31.823 -0.328 0.000 0.958 281 V HN 0.251 nan 8.190 nan 0.000 0.481 282 P HA -0.056 nan 4.420 nan 0.000 0.216 282 P C 0.453 177.751 177.300 -0.004 0.000 1.150 282 P CA 1.164 64.254 63.100 -0.017 0.000 0.837 282 P CB 0.151 31.854 31.700 0.006 0.000 0.786 283 T N 0.582 115.151 114.554 0.024 0.000 2.892 283 T HA 0.487 4.837 4.350 -0.000 0.000 0.311 283 T C -0.078 174.687 174.700 0.108 0.000 1.033 283 T CA -0.341 61.804 62.100 0.076 0.000 0.991 283 T CB 0.441 69.376 68.868 0.112 0.000 0.981 283 T HN -0.171 nan 8.240 nan 0.000 0.457 284 I N 4.022 124.651 120.570 0.098 0.000 2.354 284 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 284 I C -0.252 175.976 176.117 0.186 0.000 0.989 284 I CA -0.848 60.534 61.300 0.137 0.000 1.188 284 I CB 1.450 39.480 38.000 0.051 0.000 1.342 284 I HN 0.458 nan 8.210 nan 0.000 0.457 285 I N 5.780 126.476 120.570 0.210 0.000 2.354 285 I HA 0.568 4.738 4.170 -0.000 0.000 0.292 285 I C 0.146 176.344 176.117 0.135 0.000 0.989 285 I CA -0.453 60.973 61.300 0.209 0.000 1.188 285 I CB 1.676 39.780 38.000 0.172 0.000 1.342 285 I HN 0.588 nan 8.210 nan 0.000 0.457 286 A N 6.564 129.453 122.820 0.114 0.000 2.318 286 A HA 0.773 5.093 4.320 -0.000 0.000 0.324 286 A C -0.699 176.926 177.584 0.068 0.000 1.170 286 A CA -0.489 51.529 52.037 -0.031 0.000 0.810 286 A CB 1.174 19.964 19.000 -0.351 0.000 1.198 286 A HN 0.463 nan 8.150 nan 0.000 0.484 287 V N 4.080 123.998 119.914 0.007 0.000 2.376 287 V HA 0.554 4.674 4.120 -0.000 0.000 0.287 287 V C -0.436 175.670 176.094 0.020 0.000 1.015 287 V CA -0.651 61.690 62.300 0.068 0.000 0.834 287 V CB 0.994 32.841 31.823 0.041 0.000 1.001 287 V HN 0.891 nan 8.190 nan 0.000 0.428 288 N N 2.319 121.104 118.700 0.143 0.000 2.521 288 N HA 0.122 4.862 4.740 -0.000 0.000 0.269 288 N C 0.611 176.259 175.510 0.230 0.000 1.079 288 N CA 0.242 53.362 53.050 0.116 0.000 0.980 288 N CB 2.683 41.157 38.487 -0.020 0.000 1.667 288 N HN 0.607 nan 8.380 nan 0.000 0.498 289 T N -1.642 112.989 114.554 0.128 0.000 3.118 289 T HA 0.024 4.374 4.350 -0.000 0.000 0.260 289 T C 0.350 175.119 174.700 0.114 0.000 1.139 289 T CA 0.421 62.586 62.100 0.108 0.000 1.085 289 T CB -0.013 68.900 68.868 0.075 0.000 0.934 289 T HN 0.350 nan 8.240 nan 0.000 0.518 290 D N 2.737 123.234 120.400 0.163 0.000 2.443 290 D HA 0.259 4.899 4.640 -0.000 0.000 0.221 290 D C -1.439 175.005 176.300 0.240 0.000 1.097 290 D CA -2.817 51.272 54.000 0.149 0.000 0.865 290 D CB 1.754 42.623 40.800 0.116 0.000 1.034 290 D HN 0.016 nan 8.370 nan 0.000 0.511 291 P HA -0.015 nan 4.420 nan 0.000 0.225 291 P C 1.145 178.492 177.300 0.078 0.000 1.148 291 P CA 0.453 63.518 63.100 -0.058 0.000 0.779 291 P CB 0.275 31.888 31.700 -0.146 0.000 0.780 292 G N -0.153 108.715 108.800 0.114 0.000 2.920 292 G HA2 0.203 4.163 3.960 -0.000 0.000 0.208 292 G HA3 0.203 4.163 3.960 -0.000 0.000 0.208 292 G C 0.686 175.676 174.900 0.151 0.000 1.159 292 G CA 0.163 45.329 45.100 0.109 0.000 0.784 292 G HN 0.447 nan 8.290 nan 0.000 0.535 293 A N 0.350 123.311 122.820 0.235 0.000 2.477 293 A HA 0.472 4.792 4.320 -0.000 0.000 0.246 293 A C 1.688 179.324 177.584 0.087 0.000 1.078 293 A CA 0.340 52.450 52.037 0.122 0.000 0.770 293 A CB 0.424 19.447 19.000 0.039 0.000 1.011 293 A HN 0.180 nan 8.150 nan 0.000 0.494 294 S N 1.875 117.582 115.700 0.012 0.000 2.419 294 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 294 S C 1.782 176.350 174.600 -0.052 0.000 1.019 294 S CA 1.516 59.712 58.200 -0.006 0.000 0.982 294 S CB -0.507 62.678 63.200 -0.025 0.000 0.789 294 S HN 0.757 nan 8.310 nan 0.000 0.490 295 I N 1.296 121.773 120.570 -0.155 0.000 2.248 295 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 295 I C 1.506 177.481 176.117 -0.236 0.000 1.107 295 I CA 1.335 62.489 61.300 -0.244 0.000 1.373 295 I CB -0.440 37.329 38.000 -0.385 0.000 1.055 295 I HN 0.251 nan 8.210 nan 0.000 0.418 296 F N 0.004 119.949 119.950 -0.009 0.000 2.451 296 F HA -0.158 4.369 4.527 0.000 0.000 0.299 296 F C 2.505 178.291 175.800 -0.024 0.000 1.101 296 F CA 1.221 59.215 58.000 -0.010 0.000 1.436 296 F CB -0.845 38.151 39.000 -0.006 0.000 1.074 296 F HN 0.212 nan 8.300 nan 0.000 0.553 297 T N -1.533 113.087 114.554 0.110 0.000 3.085 297 T HA -0.060 4.290 4.350 -0.000 0.000 0.263 297 T C 1.429 176.129 174.700 -0.001 0.000 1.127 297 T CA 1.108 63.234 62.100 0.044 0.000 1.103 297 T CB -0.648 68.227 68.868 0.012 0.000 0.921 297 T HN 0.560 nan 8.240 nan 0.000 0.510 298 I N -2.180 118.380 120.570 -0.016 0.000 4.327 298 I HA 0.662 4.832 4.170 -0.000 0.000 0.331 298 I C 0.875 176.972 176.117 -0.033 0.000 1.348 298 I CA -0.990 60.286 61.300 -0.040 0.000 1.152 298 I CB 0.041 38.001 38.000 -0.067 0.000 1.151 298 I HN 0.113 nan 8.210 nan 0.000 0.410 299 A N 1.979 124.797 122.820 -0.002 0.000 2.445 299 A HA 0.184 4.504 4.320 -0.000 0.000 0.242 299 A C 1.333 178.910 177.584 -0.012 0.000 1.075 299 A CA -0.079 51.970 52.037 0.021 0.000 0.777 299 A CB 0.637 19.687 19.000 0.083 0.000 1.013 299 A HN 0.431 nan 8.150 nan 0.000 0.493 300 K N 0.727 121.091 120.400 -0.060 0.000 2.031 300 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 300 K C -0.686 175.677 176.600 -0.395 0.000 1.049 300 K CA 1.152 57.279 56.287 -0.266 0.000 0.939 300 K CB -0.114 32.166 32.500 -0.366 0.000 0.717 300 K HN 0.721 nan 8.250 nan 0.000 0.438 301 Y N -0.674 119.670 120.300 0.073 0.000 2.409 301 Y HA 0.507 5.057 4.550 -0.000 0.000 0.343 301 Y C 0.183 176.176 175.900 0.155 0.000 0.973 301 Y CA -1.114 57.038 58.100 0.087 0.000 1.064 301 Y CB 2.348 40.846 38.460 0.063 0.000 1.207 301 Y HN 0.019 nan 8.280 nan 0.000 0.452 302 G N 2.962 111.959 108.800 0.328 0.000 2.566 302 G HA2 0.725 4.685 3.960 -0.000 0.000 0.311 302 G HA3 0.725 4.685 3.960 -0.000 0.000 0.311 302 G C -1.539 173.516 174.900 0.259 0.000 1.322 302 G CA -0.682 44.668 45.100 0.417 0.000 0.969 302 G HN 0.577 nan 8.290 nan 0.000 0.490 303 I N 1.936 122.697 120.570 0.319 0.000 2.468 303 I HA 0.185 4.355 4.170 -0.000 0.000 0.284 303 I C -0.334 175.896 176.117 0.189 0.000 1.038 303 I CA -0.798 60.604 61.300 0.170 0.000 1.083 303 I CB 2.512 40.592 38.000 0.134 0.000 1.223 303 I HN 0.129 nan 8.210 nan 0.000 0.443 304 V N 6.406 126.356 119.914 0.059 0.000 2.267 304 V HA 0.695 4.815 4.120 -0.000 0.000 0.254 304 V C 0.412 176.541 176.094 0.058 0.000 1.144 304 V CA 0.000 62.332 62.300 0.053 0.000 0.992 304 V CB -0.090 31.682 31.823 -0.086 0.000 1.199 304 V HN 0.798 nan 8.190 nan 0.000 0.493 305 A N 3.065 125.937 122.820 0.085 0.000 2.612 305 A HA 0.600 4.920 4.320 -0.000 0.000 0.293 305 A C -0.931 176.688 177.584 0.058 0.000 1.075 305 A CA -0.813 51.262 52.037 0.063 0.000 0.680 305 A CB 1.218 20.250 19.000 0.054 0.000 1.279 305 A HN 0.592 nan 8.150 nan 0.000 0.411 306 D N 0.725 121.161 120.400 0.061 0.000 2.450 306 D HA 0.207 4.847 4.640 -0.000 0.000 0.247 306 D C 1.580 177.884 176.300 0.007 0.000 1.162 306 D CA 0.469 54.506 54.000 0.062 0.000 0.879 306 D CB 0.294 41.173 40.800 0.132 0.000 1.163 306 D HN 0.479 nan 8.370 nan 0.000 0.472 307 I N 0.591 121.078 120.570 -0.137 0.000 2.493 307 I HA -0.148 4.022 4.170 -0.000 0.000 0.254 307 I C 1.177 177.220 176.117 -0.122 0.000 1.160 307 I CA 0.821 62.017 61.300 -0.173 0.000 1.445 307 I CB -0.455 37.359 38.000 -0.310 0.000 1.086 307 I HN 0.302 nan 8.210 nan 0.000 0.433 308 F N 1.954 122.018 119.950 0.190 0.000 2.128 308 F HA -0.081 4.446 4.527 -0.000 0.000 0.295 308 F C 2.279 178.090 175.800 0.018 0.000 1.100 308 F CA 1.114 59.172 58.000 0.097 0.000 1.260 308 F CB -0.737 38.313 39.000 0.083 0.000 1.009 308 F HN 0.003 nan 8.300 nan 0.000 0.476 309 D N 0.706 121.224 120.400 0.197 0.000 2.123 309 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 309 D C 2.447 178.780 176.300 0.055 0.000 0.992 309 D CA 1.186 55.248 54.000 0.103 0.000 0.833 309 D CB -0.297 40.558 40.800 0.091 0.000 0.954 309 D HN 0.116 nan 8.370 nan 0.000 0.455 310 I N 1.205 121.804 120.570 0.048 0.000 2.142 310 I HA -0.183 3.987 4.170 -0.000 0.000 0.240 310 I C 2.399 178.522 176.117 0.009 0.000 1.078 310 I CA 1.007 62.326 61.300 0.032 0.000 1.343 310 I CB -0.934 37.091 38.000 0.041 0.000 1.046 310 I HN 0.114 nan 8.210 nan 0.000 0.405 311 E N 1.901 122.093 120.200 -0.013 0.000 2.070 311 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 311 E C 1.944 178.482 176.600 -0.104 0.000 1.004 311 E CA 2.163 58.497 56.400 -0.111 0.000 0.805 311 E CB -0.077 29.388 29.700 -0.391 0.000 0.744 311 E HN 0.736 nan 8.360 nan 0.000 0.451 312 E N 0.122 120.280 120.200 -0.068 0.000 2.106 312 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 312 E C 2.063 178.645 176.600 -0.030 0.000 0.984 312 E CA 1.430 57.799 56.400 -0.051 0.000 0.806 312 E CB -0.275 29.410 29.700 -0.024 0.000 0.750 312 E HN 0.111 nan 8.360 nan 0.000 0.458 313 E N 0.631 120.823 120.200 -0.013 0.000 2.107 313 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 313 E C 1.886 178.481 176.600 -0.009 0.000 0.982 313 E CA 0.560 56.956 56.400 -0.007 0.000 0.809 313 E CB -0.212 29.491 29.700 0.004 0.000 0.756 313 E HN 0.273 nan 8.360 nan 0.000 0.459 314 L N 0.946 122.163 121.223 -0.011 0.000 2.012 314 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 314 L C 2.526 179.388 176.870 -0.013 0.000 1.073 314 L CA 2.762 57.598 54.840 -0.006 0.000 0.748 314 L CB -1.367 40.693 42.059 0.000 0.000 0.891 314 L HN 0.259 nan 8.230 nan 0.000 0.431 315 K N -0.763 119.619 120.400 -0.031 0.000 2.063 315 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 315 K C 2.181 178.767 176.600 -0.023 0.000 1.048 315 K CA 1.852 58.118 56.287 -0.035 0.000 0.928 315 K CB -1.544 30.921 32.500 -0.059 0.000 0.713 315 K HN 0.545 nan 8.250 nan 0.000 0.442 316 A N 0.973 123.780 122.820 -0.021 0.000 1.858 316 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 316 A C 2.430 180.008 177.584 -0.010 0.000 1.190 316 A CA 1.845 53.873 52.037 -0.015 0.000 0.617 316 A CB -0.459 18.533 19.000 -0.013 0.000 0.827 316 A HN 0.692 nan 8.150 nan 0.000 0.443 317 Q N -0.532 119.263 119.800 -0.008 0.000 2.096 317 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 317 Q C 2.086 178.084 176.000 -0.003 0.000 0.982 317 Q CA 1.458 57.258 55.803 -0.005 0.000 0.850 317 Q CB -0.358 28.377 28.738 -0.005 0.000 0.901 317 Q HN 0.675 nan 8.270 nan 0.000 0.422 318 L N 0.266 121.489 121.223 -0.001 0.000 2.191 318 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 318 L C 1.333 178.203 176.870 0.001 0.000 1.103 318 L CA 0.133 54.975 54.840 0.004 0.000 0.769 318 L CB -0.414 41.651 42.059 0.010 0.000 0.908 318 L HN 0.110 nan 8.230 nan 0.000 0.438 319 A N 0.000 122.818 122.820 -0.004 0.000 2.254 319 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 319 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 319 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 319 A HN 0.000 nan 8.150 nan 0.000 0.486