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 2jb3_1_A DATA FIRST_RESID 4 DATA SEQUENCE DLIGKVKGSH SVVVLGGGPA GLCSAFELQK AGYKVTVLEA RTRPGGRVWT DATA SEQUENCE ARGGSEETDL SGETQKCTFS EGHFYNVGAT RIPQSHITLD YCRELGVEIQ DATA SEQUENCE GFGNQNANTF VNYQSDTSLS GQSVTYRAAK ADTFGYMSEL LKKATDQGAL DATA SEQUENCE DQVLSREDKD ALSEFLSDFG DLSDDGRYLG SSRRGYDSEP GAGLNFGTEK DATA SEQUENCE KPFAMQEVIR SGIGRNFSFD FGYDQAMMMF TPVGGMDRIY YAFQDRIGTD DATA SEQUENCE NIVFGAEVTS MKNVSEGVTV EYTAGGSKKS ITADYAICTI PPHLVGRLQN DATA SEQUENCE NLPGDVLTAL KAAKPSSSGK LGIEYSRRWW ETEDRIYGGA SNTDKDISQI DATA SEQUENCE MFPYDHYNSD RGVVVAYYSS GKRQEAFESL THRQRLAKAI AEGSEIHGEK DATA SEQUENCE YTRDISSSFS GSWRRTKYSE SAWANWAGSX XXXXXXATPE YEKLLEPVDK DATA SEQUENCE IYFAGDHLSN AIAWQHGALT SARDVVTHIH ERVAQE 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.277 176.300 -0.038 0.000 2.045 4 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 4 D CB 0.000 40.782 40.800 -0.031 0.000 0.688 5 L N 2.078 123.275 121.223 -0.042 0.000 1.970 5 L HA 0.114 4.456 4.340 0.002 0.000 0.212 5 L C 0.748 177.567 176.870 -0.086 0.000 1.071 5 L CA 1.866 56.675 54.840 -0.051 0.000 0.751 5 L CB -0.114 41.923 42.059 -0.038 0.000 0.889 5 L HN 0.272 nan 8.230 nan 0.000 0.432 6 I N -4.391 116.097 120.570 -0.137 0.000 2.994 6 I HA 0.653 4.825 4.170 0.002 0.000 0.306 6 I C 0.391 176.405 176.117 -0.172 0.000 1.195 6 I CA -0.763 60.408 61.300 -0.215 0.000 1.001 6 I CB 1.137 38.822 38.000 -0.525 0.000 1.244 6 I HN 0.012 nan 8.210 nan 0.000 0.437 7 G N 1.846 110.614 108.800 -0.054 0.000 2.651 7 G HA2 0.243 4.204 3.960 0.002 0.000 0.260 7 G HA3 0.243 4.204 3.960 0.002 0.000 0.260 7 G C -0.284 174.658 174.900 0.070 0.000 1.216 7 G CA -0.606 44.528 45.100 0.056 0.000 0.913 7 G HN 0.590 nan 8.290 nan 0.000 0.535 8 K N -0.653 119.794 120.400 0.078 0.000 2.436 8 K HA 0.117 4.438 4.320 0.002 0.000 0.275 8 K C 0.003 176.694 176.600 0.152 0.000 0.999 8 K CA -0.196 56.138 56.287 0.078 0.000 0.980 8 K CB 1.638 34.156 32.500 0.029 0.000 0.919 8 K HN 0.164 nan 8.250 nan 0.000 0.484 9 V N 3.289 123.260 119.914 0.096 0.000 2.509 9 V HA 0.127 4.249 4.120 0.002 0.000 0.284 9 V C -0.384 175.678 176.094 -0.052 0.000 1.047 9 V CA -0.602 61.685 62.300 -0.023 0.000 0.952 9 V CB 1.088 32.695 31.823 -0.360 0.000 0.988 9 V HN 0.560 nan 8.190 nan 0.000 0.469 10 K N 4.653 125.030 120.400 -0.039 0.000 2.234 10 K HA 0.679 5.000 4.320 0.002 0.000 0.282 10 K C 0.470 177.117 176.600 0.078 0.000 1.039 10 K CA 0.961 57.251 56.287 0.006 0.000 0.928 10 K CB 0.861 33.362 32.500 0.002 0.000 1.039 10 K HN 1.235 nan 8.250 nan 0.000 0.470 11 G N 1.508 110.316 108.800 0.012 0.000 2.642 11 G HA2 -0.229 3.732 3.960 0.002 0.000 0.231 11 G HA3 -0.229 3.732 3.960 0.002 0.000 0.231 11 G C -0.792 174.017 174.900 -0.151 0.000 1.338 11 G CA -0.661 44.406 45.100 -0.055 0.000 0.883 11 G HN 0.498 nan 8.290 nan 0.000 0.570 12 S N 1.483 116.971 115.700 -0.353 0.000 2.457 12 S HA 0.715 5.187 4.470 0.002 0.000 0.289 12 S C -0.404 173.761 174.600 -0.725 0.000 1.163 12 S CA -0.510 57.473 58.200 -0.362 0.000 1.078 12 S CB 0.880 63.947 63.200 -0.221 0.000 0.987 12 S HN 0.679 nan 8.310 nan 0.000 0.482 13 H N 0.971 120.017 119.070 -0.041 0.000 3.026 13 H HA 0.383 4.940 4.556 0.002 0.000 0.352 13 H C -0.848 174.589 175.328 0.181 0.000 1.090 13 H CA -0.611 55.476 56.048 0.066 0.000 1.268 13 H CB 1.787 31.567 29.762 0.030 0.000 1.816 13 H HN 0.651 nan 8.280 nan 0.000 0.518 14 S N 1.523 117.408 115.700 0.307 0.000 2.532 14 S HA 0.781 5.253 4.470 0.002 0.000 0.301 14 S C -0.446 174.310 174.600 0.261 0.000 1.083 14 S CA -0.710 57.633 58.200 0.237 0.000 1.025 14 S CB 2.245 65.520 63.200 0.124 0.000 1.056 14 S HN 0.263 nan 8.310 nan 0.000 0.494 15 V N 1.751 121.767 119.914 0.169 0.000 2.760 15 V HA 0.631 4.753 4.120 0.002 0.000 0.309 15 V C -0.687 175.430 176.094 0.039 0.000 1.077 15 V CA -0.851 61.512 62.300 0.105 0.000 0.910 15 V CB 1.819 33.644 31.823 0.002 0.000 1.008 15 V HN 0.879 nan 8.190 nan 0.000 0.424 16 V N 5.849 125.778 119.914 0.025 0.000 2.398 16 V HA 0.664 4.785 4.120 0.002 0.000 0.286 16 V C -0.567 175.500 176.094 -0.044 0.000 1.026 16 V CA -0.166 62.121 62.300 -0.022 0.000 0.868 16 V CB 1.900 33.711 31.823 -0.020 0.000 0.982 16 V HN 0.667 nan 8.190 nan 0.000 0.443 17 V N 7.985 127.850 119.914 -0.082 0.000 2.370 17 V HA 0.455 4.576 4.120 0.002 0.000 0.283 17 V C -0.373 175.652 176.094 -0.115 0.000 1.023 17 V CA -0.622 61.623 62.300 -0.093 0.000 0.857 17 V CB 1.347 33.102 31.823 -0.112 0.000 0.985 17 V HN 0.717 nan 8.190 nan 0.000 0.443 18 L N 4.803 125.974 121.223 -0.086 0.000 2.255 18 L HA 0.814 5.156 4.340 0.002 0.000 0.289 18 L C 0.699 177.518 176.870 -0.086 0.000 1.046 18 L CA 0.521 55.306 54.840 -0.092 0.000 0.816 18 L CB 0.842 42.875 42.059 -0.044 0.000 1.197 18 L HN 0.973 nan 8.230 nan 0.000 0.427 19 G N 1.974 110.698 108.800 -0.126 0.000 3.355 19 G HA2 0.131 4.092 3.960 0.002 0.000 0.686 19 G HA3 0.131 4.092 3.960 0.002 0.000 0.686 19 G C 0.083 174.900 174.900 -0.138 0.000 1.097 19 G CA -0.552 44.478 45.100 -0.118 0.000 0.881 19 G HN 0.942 nan 8.290 nan 0.000 0.550 20 G N 0.971 109.683 108.800 -0.146 0.000 4.125 20 G HA2 0.680 4.641 3.960 0.002 0.000 0.301 20 G HA3 0.680 4.641 3.960 0.002 0.000 0.301 20 G C 0.914 175.742 174.900 -0.119 0.000 1.273 20 G CA 0.922 45.937 45.100 -0.142 0.000 1.095 20 G HN 1.295 nan 8.290 nan 0.000 0.582 21 G N 0.551 109.263 108.800 -0.146 0.000 2.508 21 G HA2 0.412 4.374 3.960 0.002 0.000 0.278 21 G HA3 0.412 4.374 3.960 0.002 0.000 0.278 21 G C -0.979 173.741 174.900 -0.301 0.000 1.389 21 G CA -0.846 44.123 45.100 -0.219 0.000 1.050 21 G HN 0.013 nan 8.290 nan 0.000 0.522 22 P HA -0.130 nan 4.420 nan 0.000 0.215 22 P C 2.143 179.302 177.300 -0.235 0.000 1.157 22 P CA 2.432 65.330 63.100 -0.336 0.000 0.874 22 P CB 0.049 31.573 31.700 -0.295 0.000 0.790 23 A N -0.428 122.289 122.820 -0.172 0.000 1.902 23 A HA -0.088 4.234 4.320 0.002 0.000 0.217 23 A C 2.478 179.956 177.584 -0.177 0.000 1.181 23 A CA 2.139 54.089 52.037 -0.144 0.000 0.623 23 A CB -1.828 17.133 19.000 -0.065 0.000 0.818 23 A HN 0.297 nan 8.150 nan 0.000 0.443 24 G N -0.572 108.126 108.800 -0.170 0.000 2.403 24 G HA2 -0.030 3.931 3.960 0.002 0.000 0.216 24 G HA3 -0.030 3.931 3.960 0.002 0.000 0.216 24 G C 1.552 176.322 174.900 -0.218 0.000 1.154 24 G CA 0.860 45.861 45.100 -0.165 0.000 0.784 24 G HN 0.412 nan 8.290 nan 0.000 0.538 25 L N -0.083 120.965 121.223 -0.293 0.000 2.072 25 L HA -0.040 4.302 4.340 0.002 0.000 0.205 25 L C 2.971 179.459 176.870 -0.636 0.000 1.079 25 L CA 0.662 55.264 54.840 -0.396 0.000 0.752 25 L CB -0.557 41.268 42.059 -0.389 0.000 0.906 25 L HN 0.366 nan 8.230 nan 0.000 0.436 26 C N -0.472 118.335 119.300 -0.820 0.000 2.413 26 C HA -0.182 4.279 4.460 0.002 0.000 0.276 26 C C 3.184 178.045 174.990 -0.214 0.000 1.248 26 C CA 1.516 60.121 59.018 -0.688 0.000 1.742 26 C CB -0.542 26.867 27.740 -0.551 0.000 2.017 26 C HN 0.522 nan 8.230 nan 0.000 0.481 27 S N 0.756 116.333 115.700 -0.205 0.000 2.351 27 S HA -0.141 4.331 4.470 0.002 0.000 0.220 27 S C 2.246 176.780 174.600 -0.111 0.000 1.035 27 S CA 1.670 59.781 58.200 -0.149 0.000 1.031 27 S CB -0.837 62.267 63.200 -0.160 0.000 0.928 27 S HN 0.859 nan 8.310 nan 0.000 0.433 28 A N 1.347 124.106 122.820 -0.102 0.000 1.884 28 A HA -0.198 4.124 4.320 0.002 0.000 0.219 28 A C 1.917 179.525 177.584 0.040 0.000 1.197 28 A CA 2.062 54.071 52.037 -0.047 0.000 0.637 28 A CB -1.196 17.774 19.000 -0.050 0.000 0.827 28 A HN 0.482 nan 8.150 nan 0.000 0.450 29 F N 0.897 120.811 119.950 -0.059 0.000 2.063 29 F HA -0.247 4.282 4.527 0.002 0.000 0.298 29 F C 2.362 178.197 175.800 0.058 0.000 1.109 29 F CA 2.499 60.535 58.000 0.061 0.000 1.212 29 F CB -0.133 38.988 39.000 0.202 0.000 0.973 29 F HN 0.260 nan 8.300 nan 0.000 0.480 30 E N 0.446 120.696 120.200 0.083 0.000 2.106 30 E HA -0.145 4.207 4.350 0.002 0.000 0.192 30 E C 2.461 178.984 176.600 -0.130 0.000 0.984 30 E CA 1.185 57.551 56.400 -0.058 0.000 0.806 30 E CB -0.659 29.058 29.700 0.029 0.000 0.750 30 E HN 0.481 nan 8.360 nan 0.000 0.458 31 L N 0.822 121.963 121.223 -0.136 0.000 2.056 31 L HA -0.210 4.132 4.340 0.002 0.000 0.207 31 L C 2.689 179.592 176.870 0.055 0.000 1.078 31 L CA 1.204 55.949 54.840 -0.159 0.000 0.749 31 L CB -0.361 41.532 42.059 -0.278 0.000 0.901 31 L HN 0.116 nan 8.230 nan 0.000 0.433 32 Q N -0.023 119.775 119.800 -0.004 0.000 2.030 32 Q HA -0.251 4.091 4.340 0.002 0.000 0.204 32 Q C 2.259 178.238 176.000 -0.036 0.000 0.986 32 Q CA 1.565 57.371 55.803 0.005 0.000 0.843 32 Q CB -0.108 28.611 28.738 -0.030 0.000 0.904 32 Q HN 0.415 nan 8.270 nan 0.000 0.420 33 K N 0.066 120.377 120.400 -0.148 0.000 2.113 33 K HA -0.166 4.155 4.320 0.002 0.000 0.208 33 K C 1.829 178.388 176.600 -0.068 0.000 1.047 33 K CA 1.281 57.470 56.287 -0.164 0.000 0.928 33 K CB -0.151 32.183 32.500 -0.276 0.000 0.716 33 K HN 0.151 nan 8.250 nan 0.000 0.446 34 A N -0.041 122.773 122.820 -0.010 0.000 2.208 34 A HA 0.172 4.493 4.320 0.002 0.000 0.209 34 A C 1.381 179.010 177.584 0.075 0.000 1.161 34 A CA 1.017 53.086 52.037 0.052 0.000 0.782 34 A CB -0.048 19.006 19.000 0.089 0.000 0.816 34 A HN 0.444 nan 8.150 nan 0.000 0.477 35 G N -2.559 106.278 108.800 0.062 0.000 2.163 35 G HA2 -0.243 3.719 3.960 0.002 0.000 0.213 35 G HA3 -0.243 3.719 3.960 0.002 0.000 0.213 35 G C -0.015 174.860 174.900 -0.042 0.000 0.991 35 G CA 0.006 45.099 45.100 -0.012 0.000 0.653 35 G HN 0.403 nan 8.290 nan 0.000 0.518 36 Y N 0.492 120.807 120.300 0.025 0.000 2.326 36 Y HA 0.479 5.031 4.550 0.002 0.000 0.333 36 Y C 0.927 176.841 175.900 0.025 0.000 1.240 36 Y CA 0.173 58.301 58.100 0.047 0.000 1.365 36 Y CB 0.743 39.220 38.460 0.029 0.000 1.289 36 Y HN 0.123 nan 8.280 nan 0.000 0.548 37 K N 1.834 122.342 120.400 0.180 0.000 2.297 37 K HA 0.499 4.820 4.320 0.002 0.000 0.286 37 K C -1.708 174.964 176.600 0.120 0.000 1.053 37 K CA -0.124 56.230 56.287 0.111 0.000 0.940 37 K CB 0.331 32.875 32.500 0.072 0.000 1.019 37 K HN 0.435 nan 8.250 nan 0.000 0.475 38 V N 3.394 123.348 119.914 0.067 0.000 2.789 38 V HA 0.542 4.663 4.120 0.002 0.000 0.311 38 V C -0.803 175.287 176.094 -0.007 0.000 1.073 38 V CA -0.899 61.417 62.300 0.027 0.000 0.921 38 V CB 2.396 34.220 31.823 0.003 0.000 1.009 38 V HN 0.906 nan 8.190 nan 0.000 0.426 39 T N 2.544 117.077 114.554 -0.035 0.000 2.879 39 T HA 0.573 4.924 4.350 0.002 0.000 0.290 39 T C -0.670 173.955 174.700 -0.126 0.000 0.993 39 T CA -0.454 61.600 62.100 -0.076 0.000 0.975 39 T CB 1.761 70.589 68.868 -0.066 0.000 0.981 39 T HN 0.379 nan 8.240 nan 0.000 0.439 40 V N 4.625 124.434 119.914 -0.174 0.000 2.427 40 V HA 0.483 4.604 4.120 0.002 0.000 0.286 40 V C -0.290 175.613 176.094 -0.318 0.000 1.034 40 V CA -0.804 61.360 62.300 -0.227 0.000 0.893 40 V CB 1.275 32.958 31.823 -0.234 0.000 0.982 40 V HN 0.721 nan 8.190 nan 0.000 0.452 41 L N 4.397 125.426 121.223 -0.324 0.000 2.295 41 L HA 0.605 4.947 4.340 0.002 0.000 0.281 41 L C -0.337 176.335 176.870 -0.332 0.000 1.018 41 L CA -0.371 54.224 54.840 -0.407 0.000 0.841 41 L CB 1.456 43.218 42.059 -0.495 0.000 1.218 41 L HN 0.614 nan 8.230 nan 0.000 0.424 42 E N 2.107 122.099 120.200 -0.346 0.000 2.171 42 E HA 0.538 4.890 4.350 0.002 0.000 0.271 42 E C 0.295 176.757 176.600 -0.231 0.000 0.916 42 E CA -0.302 55.942 56.400 -0.259 0.000 0.774 42 E CB 2.132 31.699 29.700 -0.221 0.000 1.128 42 E HN 0.528 nan 8.360 nan 0.000 0.403 43 A N 5.260 127.869 122.820 -0.352 0.000 1.968 43 A HA 0.042 4.364 4.320 0.002 0.000 0.217 43 A C 1.061 178.379 177.584 -0.443 0.000 1.169 43 A CA 0.818 52.493 52.037 -0.603 0.000 0.638 43 A CB -0.133 18.021 19.000 -1.411 0.000 0.812 43 A HN 0.590 nan 8.150 nan 0.000 0.446 44 R N -0.992 119.354 120.500 -0.256 0.000 2.574 44 R HA 0.342 4.684 4.340 0.002 0.000 0.266 44 R C 1.232 177.572 176.300 0.066 0.000 1.157 44 R CA 0.550 56.615 56.100 -0.058 0.000 1.187 44 R CB 0.068 30.347 30.300 -0.035 0.000 1.179 44 R HN 0.352 nan 8.270 nan 0.000 0.600 45 T N -2.328 112.219 114.554 -0.012 0.000 3.069 45 T HA 0.124 4.475 4.350 0.002 0.000 0.252 45 T C 0.440 174.870 174.700 -0.451 0.000 1.053 45 T CA -0.357 61.666 62.100 -0.129 0.000 0.964 45 T CB -0.109 68.707 68.868 -0.086 0.000 1.005 45 T HN 0.553 nan 8.240 nan 0.000 0.532 46 R N 0.590 120.918 120.500 -0.286 0.000 2.892 46 R HA 0.756 5.098 4.340 0.002 0.000 0.265 46 R C -3.259 172.954 176.300 -0.145 0.000 1.025 46 R CA -2.341 53.561 56.100 -0.330 0.000 0.982 46 R CB 0.765 31.013 30.300 -0.086 0.000 1.185 46 R HN -0.058 nan 8.270 nan 0.000 0.484 47 P HA 0.236 nan 4.420 nan 0.000 0.294 47 P C 0.021 177.279 177.300 -0.071 0.000 1.294 47 P CA -0.014 63.064 63.100 -0.038 0.000 0.827 47 P CB 1.627 33.251 31.700 -0.126 0.000 0.992 48 G N 1.171 109.930 108.800 -0.069 0.000 2.367 48 G HA2 0.063 4.025 3.960 0.002 0.000 0.181 48 G HA3 0.063 4.025 3.960 0.002 0.000 0.181 48 G C 0.633 175.414 174.900 -0.198 0.000 1.000 48 G CA 0.455 45.428 45.100 -0.212 0.000 0.693 48 G HN 0.869 nan 8.290 nan 0.000 0.480 49 G N 0.640 109.394 108.800 -0.076 0.000 2.629 49 G HA2 -0.403 3.559 3.960 0.002 0.000 0.313 49 G HA3 -0.403 3.559 3.960 0.002 0.000 0.313 49 G C 0.974 175.912 174.900 0.064 0.000 1.217 49 G CA 1.313 46.398 45.100 -0.023 0.000 0.994 49 G HN 1.012 nan 8.290 nan 0.000 0.549 50 R N -0.187 120.276 120.500 -0.061 0.000 2.357 50 R HA 0.179 4.520 4.340 0.002 0.000 0.202 50 R C 0.578 176.803 176.300 -0.124 0.000 1.047 50 R CA 0.591 56.513 56.100 -0.297 0.000 1.034 50 R CB -0.122 29.877 30.300 -0.502 0.000 0.875 50 R HN 0.228 nan 8.270 nan 0.000 0.473 51 V N 1.375 121.282 119.914 -0.010 0.000 2.304 51 V HA 0.106 4.227 4.120 0.002 0.000 0.262 51 V C -0.905 175.387 176.094 0.331 0.000 1.061 51 V CA -0.477 61.892 62.300 0.116 0.000 0.872 51 V CB 0.355 32.188 31.823 0.017 0.000 1.077 51 V HN 0.217 nan 8.190 nan 0.000 0.480 52 W N 4.676 126.101 121.300 0.207 0.000 2.830 52 W HA 0.631 5.292 4.660 0.002 0.000 0.335 52 W C -0.487 176.119 176.519 0.144 0.000 1.043 52 W CA -0.727 56.748 57.345 0.217 0.000 1.239 52 W CB 1.859 31.519 29.460 0.334 0.000 1.378 52 W HN 0.392 nan 8.180 nan 0.000 0.456 53 T N 5.033 119.637 114.554 0.082 0.000 2.771 53 T HA 0.675 5.027 4.350 0.002 0.000 0.281 53 T C -0.120 174.359 174.700 -0.368 0.000 0.982 53 T CA -0.371 61.639 62.100 -0.149 0.000 0.978 53 T CB 1.207 70.074 68.868 -0.002 0.000 0.930 53 T HN 0.551 nan 8.240 nan 0.000 0.447 54 A N 4.858 127.321 122.820 -0.595 0.000 2.269 54 A HA 0.694 5.016 4.320 0.002 0.000 0.302 54 A C 0.435 177.918 177.584 -0.169 0.000 1.266 54 A CA -0.724 50.923 52.037 -0.651 0.000 0.894 54 A CB 0.205 18.618 19.000 -0.979 0.000 1.147 54 A HN 0.922 nan 8.150 nan 0.000 0.537 55 R N 1.887 122.288 120.500 -0.165 0.000 2.869 55 R HA 0.723 5.065 4.340 0.002 0.000 0.263 55 R C 0.328 176.568 176.300 -0.101 0.000 1.066 55 R CA -0.583 55.545 56.100 0.046 0.000 0.960 55 R CB 0.512 30.875 30.300 0.105 0.000 1.221 55 R HN 0.712 nan 8.270 nan 0.000 0.474 56 G N -0.546 108.264 108.800 0.018 0.000 2.150 56 G HA2 0.279 4.240 3.960 0.002 0.000 0.250 56 G HA3 0.279 4.240 3.960 0.002 0.000 0.250 56 G C 0.943 175.804 174.900 -0.065 0.000 1.179 56 G CA 0.605 45.685 45.100 -0.034 0.000 0.934 56 G HN 1.121 nan 8.290 nan 0.000 0.453 57 G N 1.625 110.367 108.800 -0.097 0.000 2.284 57 G HA2 -0.240 3.721 3.960 0.002 0.000 0.216 57 G HA3 -0.240 3.721 3.960 0.002 0.000 0.216 57 G C 0.778 175.633 174.900 -0.075 0.000 1.009 57 G CA 0.252 45.313 45.100 -0.066 0.000 0.625 57 G HN 1.251 nan 8.290 nan 0.000 0.501 58 S N 1.319 116.935 115.700 -0.140 0.000 2.544 58 S HA 0.414 4.886 4.470 0.002 0.000 0.290 58 S C 0.095 174.672 174.600 -0.039 0.000 1.276 58 S CA 0.772 58.907 58.200 -0.109 0.000 1.075 58 S CB 1.379 64.414 63.200 -0.275 0.000 0.849 58 S HN 0.631 nan 8.310 nan 0.000 0.494 59 E N 1.858 122.108 120.200 0.085 0.000 2.234 59 E HA 0.476 4.827 4.350 0.002 0.000 0.266 59 E C -1.138 175.579 176.600 0.194 0.000 0.877 59 E CA -0.600 55.887 56.400 0.145 0.000 0.758 59 E CB 1.256 30.999 29.700 0.071 0.000 1.170 59 E HN 0.537 nan 8.360 nan 0.000 0.415 60 E N 2.155 122.503 120.200 0.246 0.000 2.290 60 E HA 0.338 4.690 4.350 0.002 0.000 0.274 60 E C -1.755 174.880 176.600 0.059 0.000 0.889 60 E CA -0.558 55.937 56.400 0.157 0.000 0.760 60 E CB 2.054 31.938 29.700 0.306 0.000 1.206 60 E HN 0.341 nan 8.360 nan 0.000 0.419 61 T N 4.165 118.720 114.554 0.002 0.000 2.756 61 T HA 0.340 4.692 4.350 0.002 0.000 0.290 61 T C -0.689 173.977 174.700 -0.057 0.000 0.985 61 T CA -0.844 61.241 62.100 -0.024 0.000 0.955 61 T CB 0.494 69.350 68.868 -0.020 0.000 0.930 61 T HN 0.543 nan 8.240 nan 0.000 0.451 62 D N 2.426 122.789 120.400 -0.061 0.000 2.451 62 D HA 0.168 4.810 4.640 0.002 0.000 0.259 62 D C 1.195 177.452 176.300 -0.072 0.000 1.201 62 D CA -0.992 52.962 54.000 -0.077 0.000 1.028 62 D CB 0.634 41.391 40.800 -0.072 0.000 1.095 62 D HN 0.321 nan 8.370 nan 0.000 0.539 63 L N -0.455 120.723 121.223 -0.075 0.000 2.551 63 L HA -0.043 4.299 4.340 0.002 0.000 0.228 63 L C 1.756 178.598 176.870 -0.046 0.000 1.153 63 L CA 0.555 55.354 54.840 -0.069 0.000 0.851 63 L CB -0.267 41.750 42.059 -0.070 0.000 0.959 63 L HN 0.319 nan 8.230 nan 0.000 0.451 64 S N -0.462 115.215 115.700 -0.037 0.000 2.593 64 S HA 0.150 4.621 4.470 0.002 0.000 0.217 64 S C 1.523 176.109 174.600 -0.023 0.000 0.966 64 S CA 0.669 58.854 58.200 -0.025 0.000 0.914 64 S CB 0.400 63.590 63.200 -0.017 0.000 0.776 64 S HN 0.644 nan 8.310 nan 0.000 0.523 65 G N 1.983 110.765 108.800 -0.029 0.000 2.159 65 G HA2 -0.272 3.689 3.960 0.002 0.000 0.256 65 G HA3 -0.272 3.689 3.960 0.002 0.000 0.256 65 G C -0.121 174.768 174.900 -0.019 0.000 0.977 65 G CA 0.237 45.322 45.100 -0.024 0.000 0.652 65 G HN 0.555 nan 8.290 nan 0.000 0.531 66 E N 0.869 121.056 120.200 -0.021 0.000 2.289 66 E HA 0.502 4.853 4.350 0.002 0.000 0.278 66 E C -0.305 176.278 176.600 -0.028 0.000 1.032 66 E CA -0.115 56.274 56.400 -0.019 0.000 0.854 66 E CB 0.470 30.162 29.700 -0.013 0.000 1.046 66 E HN 0.099 nan 8.360 nan 0.000 0.409 67 T N 5.017 119.558 114.554 -0.021 0.000 2.758 67 T HA 0.230 4.582 4.350 0.002 0.000 0.285 67 T C -0.602 174.081 174.700 -0.028 0.000 0.981 67 T CA -0.540 61.552 62.100 -0.014 0.000 0.965 67 T CB 1.117 69.986 68.868 0.001 0.000 0.927 67 T HN 0.453 nan 8.240 nan 0.000 0.448 68 Q N 2.323 122.097 119.800 -0.042 0.000 2.282 68 Q HA 0.440 4.781 4.340 0.002 0.000 0.260 68 Q C -0.580 175.499 176.000 0.132 0.000 0.964 68 Q CA -0.795 54.964 55.803 -0.074 0.000 0.880 68 Q CB 2.055 30.548 28.738 -0.409 0.000 1.286 68 Q HN 0.443 nan 8.270 nan 0.000 0.445 69 K N 1.412 121.869 120.400 0.095 0.000 2.425 69 K HA 0.300 4.622 4.320 0.002 0.000 0.259 69 K C -0.971 175.647 176.600 0.029 0.000 0.978 69 K CA -0.511 55.825 56.287 0.083 0.000 0.883 69 K CB 1.460 33.971 32.500 0.019 0.000 1.110 69 K HN 0.552 nan 8.250 nan 0.000 0.436 70 C N 3.236 122.473 119.300 -0.105 0.000 2.585 70 C HA 0.204 4.666 4.460 0.002 0.000 0.406 70 C C 1.418 176.213 174.990 -0.325 0.000 1.312 70 C CA 0.097 58.860 59.018 -0.425 0.000 1.924 70 C CB -0.897 26.229 27.740 -1.024 0.000 2.578 70 C HN 0.961 nan 8.230 nan 0.000 0.580 71 T N 2.701 117.069 114.554 -0.309 0.000 3.252 71 T HA 0.304 4.655 4.350 0.002 0.000 0.286 71 T C -0.034 174.670 174.700 0.006 0.000 1.013 71 T CA -0.377 61.652 62.100 -0.118 0.000 0.914 71 T CB -0.565 68.271 68.868 -0.052 0.000 1.131 71 T HN 0.470 nan 8.240 nan 0.000 0.529 72 F N 3.006 122.940 119.950 -0.027 0.000 2.628 72 F HA 0.329 4.859 4.527 0.004 0.000 0.362 72 F C 1.342 177.146 175.800 0.008 0.000 1.148 72 F CA -0.800 57.194 58.000 -0.010 0.000 1.352 72 F CB -0.163 38.851 39.000 0.022 0.000 1.081 72 F HN 0.091 nan 8.300 nan 0.000 0.605 73 S N 0.825 116.640 115.700 0.192 0.000 2.566 73 S HA -0.032 4.440 4.470 0.002 0.000 0.280 73 S C 0.189 174.913 174.600 0.207 0.000 1.343 73 S CA -0.701 57.571 58.200 0.120 0.000 1.036 73 S CB 0.129 63.322 63.200 -0.010 0.000 0.866 73 S HN 0.586 nan 8.310 nan 0.000 0.526 74 E N 0.178 120.464 120.200 0.144 0.000 2.452 74 E HA 0.241 4.593 4.350 0.002 0.000 0.261 74 E C 1.283 177.973 176.600 0.151 0.000 0.987 74 E CA 0.816 57.291 56.400 0.126 0.000 0.926 74 E CB -0.073 29.672 29.700 0.074 0.000 0.934 74 E HN 0.873 nan 8.360 nan 0.000 0.452 75 G N 3.633 112.504 108.800 0.118 0.000 2.253 75 G HA2 -0.272 3.689 3.960 0.002 0.000 0.251 75 G HA3 -0.272 3.689 3.960 0.002 0.000 0.251 75 G C -0.217 174.699 174.900 0.027 0.000 0.998 75 G CA 0.447 45.594 45.100 0.078 0.000 0.621 75 G HN 0.712 nan 8.290 nan 0.000 0.524 76 H N 0.057 119.212 119.070 0.141 0.000 2.467 76 H HA 0.692 5.249 4.556 0.002 0.000 0.331 76 H C 0.137 175.522 175.328 0.096 0.000 1.120 76 H CA 0.275 56.322 56.048 -0.003 0.000 1.270 76 H CB 0.974 30.611 29.762 -0.208 0.000 1.466 76 H HN 0.684 nan 8.280 nan 0.000 0.504 77 F N 0.327 120.256 119.950 -0.035 0.000 2.773 77 F HA 0.502 5.031 4.527 0.002 0.000 0.314 77 F C -1.981 173.836 175.800 0.029 0.000 1.160 77 F CA -1.526 56.498 58.000 0.041 0.000 0.920 77 F CB 1.051 40.070 39.000 0.032 0.000 1.323 77 F HN 0.508 nan 8.300 nan 0.000 0.457 78 Y N -0.363 119.981 120.300 0.074 0.000 2.588 78 Y HA 0.629 5.180 4.550 0.002 0.000 0.343 78 Y C -1.799 174.244 175.900 0.239 0.000 1.065 78 Y CA -1.581 56.562 58.100 0.071 0.000 1.038 78 Y CB 1.580 39.985 38.460 -0.091 0.000 1.297 78 Y HN 0.719 nan 8.280 nan 0.000 0.467 79 N N 1.588 120.413 118.700 0.208 0.000 2.406 79 N HA 0.277 5.018 4.740 0.002 0.000 0.251 79 N C 0.255 175.749 175.510 -0.027 0.000 1.069 79 N CA -0.459 52.642 53.050 0.086 0.000 0.947 79 N CB 1.890 40.527 38.487 0.250 0.000 1.111 79 N HN 0.568 nan 8.380 nan 0.000 0.497 80 V N 1.393 121.164 119.914 -0.238 0.000 2.719 80 V HA 0.002 4.124 4.120 0.002 0.000 0.252 80 V C 1.555 177.934 176.094 0.474 0.000 1.065 80 V CA 1.580 63.864 62.300 -0.027 0.000 1.086 80 V CB -0.581 30.997 31.823 -0.409 0.000 0.700 80 V HN 0.788 nan 8.190 nan 0.000 0.467 81 G N -0.765 108.303 108.800 0.447 0.000 3.345 81 G HA2 0.524 4.485 3.960 0.002 0.000 0.202 81 G HA3 0.524 4.485 3.960 0.002 0.000 0.202 81 G C 0.330 175.258 174.900 0.048 0.000 1.740 81 G CA 0.150 45.377 45.100 0.212 0.000 0.806 81 G HN 0.477 nan 8.290 nan 0.000 0.718 82 A N -0.529 122.302 122.820 0.019 0.000 2.546 82 A HA 0.476 4.798 4.320 0.002 0.000 0.243 82 A C 0.884 178.505 177.584 0.062 0.000 1.063 82 A CA 1.383 53.428 52.037 0.013 0.000 0.757 82 A CB 0.356 19.391 19.000 0.059 0.000 0.991 82 A HN 0.636 nan 8.150 nan 0.000 0.503 83 T N 1.197 115.752 114.554 0.002 0.000 2.993 83 T HA 0.210 4.562 4.350 0.002 0.000 0.260 83 T C 0.386 174.947 174.700 -0.232 0.000 0.939 83 T CA 0.458 62.560 62.100 0.003 0.000 0.886 83 T CB -0.082 68.843 68.868 0.095 0.000 1.209 83 T HN 0.939 nan 8.240 nan 0.000 0.518 84 R N 0.579 120.917 120.500 -0.270 0.000 2.668 84 R HA 0.717 5.059 4.340 0.002 0.000 0.272 84 R C -1.870 174.441 176.300 0.017 0.000 1.019 84 R CA -0.897 54.948 56.100 -0.426 0.000 0.894 84 R CB 1.224 30.926 30.300 -0.996 0.000 1.228 84 R HN 0.168 nan 8.270 nan 0.000 0.460 85 I N 2.251 122.837 120.570 0.026 0.000 2.534 85 I HA 0.408 4.579 4.170 0.002 0.000 0.288 85 I C -2.384 173.715 176.117 -0.029 0.000 1.077 85 I CA -2.537 58.824 61.300 0.102 0.000 1.051 85 I CB 2.713 40.813 38.000 0.167 0.000 1.234 85 I HN 0.480 nan 8.210 nan 0.000 0.425 86 P HA 0.198 nan 4.420 nan 0.000 0.276 86 P C -0.282 176.859 177.300 -0.265 0.000 1.261 86 P CA -0.265 62.594 63.100 -0.402 0.000 0.800 86 P CB 1.024 32.208 31.700 -0.859 0.000 1.066 87 Q N 0.180 119.879 119.800 -0.169 0.000 2.224 87 Q HA -0.095 4.247 4.340 0.002 0.000 0.203 87 Q C 2.043 177.974 176.000 -0.114 0.000 0.970 87 Q CA 1.918 57.675 55.803 -0.078 0.000 0.865 87 Q CB -0.372 28.352 28.738 -0.023 0.000 0.922 87 Q HN 0.572 nan 8.270 nan 0.000 0.445 88 S N -0.548 115.034 115.700 -0.197 0.000 2.481 88 S HA -0.065 4.406 4.470 0.002 0.000 0.231 88 S C 0.395 174.993 174.600 -0.003 0.000 0.996 88 S CA 0.053 58.199 58.200 -0.090 0.000 0.942 88 S CB -0.131 63.025 63.200 -0.074 0.000 0.768 88 S HN 0.248 nan 8.310 nan 0.000 0.520 89 H N 0.843 119.801 119.070 -0.187 0.000 2.582 89 H HA 0.371 4.928 4.556 0.002 0.000 0.345 89 H C 1.069 176.492 175.328 0.158 0.000 1.104 89 H CA -1.058 54.918 56.048 -0.119 0.000 1.390 89 H CB 0.731 30.452 29.762 -0.068 0.000 1.461 89 H HN 0.134 nan 8.280 nan 0.000 0.551 90 I N 1.651 122.559 120.570 0.564 0.000 2.700 90 I HA -0.247 3.925 4.170 0.002 0.000 0.261 90 I C 1.240 177.574 176.117 0.361 0.000 1.219 90 I CA 0.822 62.343 61.300 0.368 0.000 1.463 90 I CB 0.061 38.257 38.000 0.326 0.000 1.092 90 I HN 0.615 nan 8.210 nan 0.000 0.452 91 T N 1.316 116.098 114.554 0.381 0.000 2.737 91 T HA -0.240 4.112 4.350 0.002 0.000 0.269 91 T C 1.805 176.627 174.700 0.204 0.000 1.040 91 T CA 1.511 63.802 62.100 0.318 0.000 1.142 91 T CB -0.328 68.732 68.868 0.321 0.000 0.861 91 T HN 0.365 nan 8.240 nan 0.000 0.456 92 L N 0.839 122.149 121.223 0.145 0.000 2.093 92 L HA -0.087 4.255 4.340 0.002 0.000 0.208 92 L C 2.515 179.381 176.870 -0.006 0.000 1.085 92 L CA 1.233 56.094 54.840 0.036 0.000 0.755 92 L CB -0.624 41.420 42.059 -0.024 0.000 0.904 92 L HN 0.269 nan 8.230 nan 0.000 0.435 93 D N -0.553 119.848 120.400 0.002 0.000 2.144 93 D HA -0.197 4.445 4.640 0.002 0.000 0.200 93 D C 2.072 178.272 176.300 -0.166 0.000 0.978 93 D CA 1.453 55.394 54.000 -0.098 0.000 0.833 93 D CB -0.050 40.668 40.800 -0.136 0.000 0.961 93 D HN 0.327 nan 8.370 nan 0.000 0.470 94 Y N 1.048 121.317 120.300 -0.051 0.000 2.242 94 Y HA -0.153 4.399 4.550 0.003 0.000 0.291 94 Y C 2.760 178.510 175.900 -0.251 0.000 1.137 94 Y CA 0.380 58.385 58.100 -0.160 0.000 1.181 94 Y CB -0.685 37.694 38.460 -0.135 0.000 0.989 94 Y HN 0.046 nan 8.280 nan 0.000 0.527 95 C N -0.388 118.886 119.300 -0.043 0.000 2.413 95 C HA -0.213 4.249 4.460 0.002 0.000 0.277 95 C C 2.876 177.803 174.990 -0.105 0.000 1.265 95 C CA 1.280 60.238 59.018 -0.099 0.000 1.752 95 C CB -1.025 26.681 27.740 -0.057 0.000 1.998 95 C HN 0.488 nan 8.230 nan 0.000 0.489 96 R N 0.956 121.399 120.500 -0.094 0.000 2.070 96 R HA -0.164 4.177 4.340 0.002 0.000 0.233 96 R C 2.263 178.509 176.300 -0.090 0.000 1.137 96 R CA 1.848 57.895 56.100 -0.090 0.000 0.945 96 R CB -0.495 29.751 30.300 -0.090 0.000 0.845 96 R HN 0.632 nan 8.270 nan 0.000 0.430 97 E N 0.220 120.355 120.200 -0.109 0.000 2.160 97 E HA -0.178 4.173 4.350 0.002 0.000 0.195 97 E C 1.703 178.259 176.600 -0.073 0.000 0.991 97 E CA 1.073 57.427 56.400 -0.076 0.000 0.810 97 E CB 0.056 29.710 29.700 -0.076 0.000 0.742 97 E HN 0.409 nan 8.360 nan 0.000 0.466 98 L N -1.046 120.083 121.223 -0.157 0.000 2.585 98 L HA 0.226 4.567 4.340 0.002 0.000 0.226 98 L C 1.307 178.103 176.870 -0.123 0.000 1.113 98 L CA 0.335 55.056 54.840 -0.199 0.000 0.876 98 L CB 0.427 42.241 42.059 -0.408 0.000 1.072 98 L HN 0.339 nan 8.230 nan 0.000 0.468 99 G N 0.866 109.609 108.800 -0.095 0.000 2.176 99 G HA2 -0.237 3.724 3.960 0.002 0.000 0.252 99 G HA3 -0.237 3.724 3.960 0.002 0.000 0.252 99 G C 0.062 174.921 174.900 -0.069 0.000 1.024 99 G CA 0.036 45.096 45.100 -0.066 0.000 0.755 99 G HN 0.109 nan 8.290 nan 0.000 0.507 100 V N 1.731 121.591 119.914 -0.091 0.000 2.353 100 V HA 0.287 4.409 4.120 0.002 0.000 0.264 100 V C 0.611 176.675 176.094 -0.050 0.000 1.049 100 V CA -0.950 61.302 62.300 -0.081 0.000 0.896 100 V CB 1.208 32.959 31.823 -0.120 0.000 1.025 100 V HN 0.358 nan 8.190 nan 0.000 0.475 101 E N 5.076 125.258 120.200 -0.030 0.000 2.414 101 E HA 0.220 4.572 4.350 0.002 0.000 0.263 101 E C 0.014 176.625 176.600 0.018 0.000 1.000 101 E CA 0.144 56.540 56.400 -0.007 0.000 0.914 101 E CB 1.434 31.136 29.700 0.004 0.000 0.948 101 E HN 0.743 nan 8.360 nan 0.000 0.444 102 I N -1.201 119.390 120.570 0.035 0.000 2.863 102 I HA 0.507 4.678 4.170 0.002 0.000 0.311 102 I C -0.226 175.981 176.117 0.150 0.000 1.026 102 I CA -1.003 60.353 61.300 0.094 0.000 1.077 102 I CB 1.826 39.877 38.000 0.086 0.000 1.262 102 I HN 0.403 nan 8.210 nan 0.000 0.461 103 Q N 2.104 122.040 119.800 0.227 0.000 2.511 103 Q HA 0.582 4.923 4.340 0.002 0.000 0.289 103 Q C -0.664 175.506 176.000 0.284 0.000 1.021 103 Q CA -1.097 54.856 55.803 0.250 0.000 0.785 103 Q CB 1.632 30.483 28.738 0.187 0.000 1.472 103 Q HN 0.931 nan 8.270 nan 0.000 0.411 104 G N 0.752 109.662 108.800 0.182 0.000 2.380 104 G HA2 0.289 4.251 3.960 0.002 0.000 0.242 104 G HA3 0.289 4.251 3.960 0.002 0.000 0.242 104 G C -1.402 173.457 174.900 -0.068 0.000 1.298 104 G CA -0.253 44.775 45.100 -0.120 0.000 0.878 104 G HN 0.475 nan 8.290 nan 0.000 0.542 105 F N 2.566 122.323 119.950 -0.321 0.000 2.404 105 F HA 0.554 5.083 4.527 0.002 0.000 0.354 105 F C 0.784 176.522 175.800 -0.104 0.000 1.122 105 F CA -0.955 56.899 58.000 -0.244 0.000 1.080 105 F CB 1.539 40.367 39.000 -0.287 0.000 1.131 105 F HN 0.538 nan 8.300 nan 0.000 0.471 106 G N 4.323 112.839 108.800 -0.473 0.000 2.588 106 G HA2 -0.016 3.946 3.960 0.002 0.000 0.297 106 G HA3 -0.016 3.946 3.960 0.002 0.000 0.297 106 G C 0.198 175.028 174.900 -0.117 0.000 0.874 106 G CA -0.292 44.680 45.100 -0.213 0.000 1.607 106 G HN 0.729 nan 8.290 nan 0.000 0.486 107 N N 0.629 119.423 118.700 0.157 0.000 2.203 107 N HA 0.077 4.818 4.740 0.002 0.000 0.207 107 N C 0.219 175.857 175.510 0.213 0.000 1.130 107 N CA 0.029 53.284 53.050 0.343 0.000 0.861 107 N CB 0.364 39.112 38.487 0.436 0.000 1.005 107 N HN 0.638 nan 8.380 nan 0.000 0.507 108 Q N 0.154 120.001 119.800 0.079 0.000 2.327 108 Q HA 0.339 4.680 4.340 0.002 0.000 0.265 108 Q C -2.167 173.808 176.000 -0.041 0.000 0.993 108 Q CA -0.695 55.099 55.803 -0.015 0.000 0.885 108 Q CB 1.068 29.803 28.738 -0.005 0.000 1.379 108 Q HN 0.031 nan 8.270 nan 0.000 0.408 109 N N 1.570 120.210 118.700 -0.100 0.000 2.455 109 N HA 0.409 5.150 4.740 0.002 0.000 0.285 109 N C -0.390 175.118 175.510 -0.004 0.000 1.080 109 N CA 0.389 53.426 53.050 -0.021 0.000 0.932 109 N CB 2.052 40.564 38.487 0.042 0.000 1.610 109 N HN 0.644 nan 8.380 nan 0.000 0.493 110 A N 3.106 125.955 122.820 0.049 0.000 2.019 110 A HA -0.068 4.253 4.320 0.002 0.000 0.219 110 A C 1.318 179.029 177.584 0.212 0.000 1.164 110 A CA 1.316 53.424 52.037 0.119 0.000 0.644 110 A CB -0.342 18.706 19.000 0.080 0.000 0.805 110 A HN 0.841 nan 8.150 nan 0.000 0.449 111 N N -0.740 118.072 118.700 0.187 0.000 2.373 111 N HA 0.004 4.745 4.740 0.002 0.000 0.181 111 N C 0.357 176.025 175.510 0.265 0.000 1.082 111 N CA 0.493 53.675 53.050 0.221 0.000 0.885 111 N CB 0.211 38.789 38.487 0.151 0.000 0.977 111 N HN 0.613 nan 8.380 nan 0.000 0.462 112 T N -1.057 113.662 114.554 0.275 0.000 2.788 112 T HA 0.258 4.609 4.350 0.002 0.000 0.287 112 T C -0.096 174.933 174.700 0.549 0.000 1.007 112 T CA -0.300 61.964 62.100 0.274 0.000 1.005 112 T CB 0.605 69.673 68.868 0.332 0.000 1.012 112 T HN -0.186 nan 8.240 nan 0.000 0.530 113 F N 0.346 120.458 119.950 0.269 0.000 2.432 113 F HA 0.596 5.125 4.527 0.003 0.000 0.329 113 F C 0.389 176.087 175.800 -0.170 0.000 1.076 113 F CA -2.071 55.934 58.000 0.010 0.000 1.018 113 F CB 1.351 40.274 39.000 -0.128 0.000 1.201 113 F HN 0.636 nan 8.300 nan 0.000 0.489 114 V N 0.569 120.370 119.914 -0.188 0.000 2.581 114 V HA 0.674 4.796 4.120 0.002 0.000 0.303 114 V C -0.831 174.933 176.094 -0.550 0.000 1.041 114 V CA -0.523 61.481 62.300 -0.493 0.000 0.907 114 V CB 1.830 33.323 31.823 -0.550 0.000 0.994 114 V HN 0.828 nan 8.190 nan 0.000 0.442 115 N N 2.802 120.984 118.700 -0.864 0.000 2.572 115 N HA 0.458 5.199 4.740 0.002 0.000 0.287 115 N C -2.199 172.923 175.510 -0.648 0.000 1.136 115 N CA -0.156 52.540 53.050 -0.590 0.000 0.900 115 N CB 1.873 40.184 38.487 -0.293 0.000 1.484 115 N HN 0.815 nan 8.380 nan 0.000 0.526 116 Y N 0.048 120.297 120.300 -0.084 0.000 2.581 116 Y HA 0.399 4.951 4.550 0.002 0.000 0.345 116 Y C 0.167 176.019 175.900 -0.080 0.000 1.036 116 Y CA -0.901 57.154 58.100 -0.075 0.000 1.042 116 Y CB 1.067 39.477 38.460 -0.084 0.000 1.289 116 Y HN 0.224 nan 8.280 nan 0.000 0.471 117 Q N 1.631 121.497 119.800 0.109 0.000 2.293 117 Q HA 0.634 4.976 4.340 0.002 0.000 0.251 117 Q C -0.407 175.601 176.000 0.013 0.000 0.930 117 Q CA -0.281 55.540 55.803 0.029 0.000 0.893 117 Q CB 1.758 30.503 28.738 0.013 0.000 1.215 117 Q HN 0.880 nan 8.270 nan 0.000 0.425 118 S N -0.146 115.545 115.700 -0.016 0.000 2.636 118 S HA 0.302 4.774 4.470 0.002 0.000 0.268 118 S C -1.036 173.541 174.600 -0.038 0.000 1.159 118 S CA -0.919 57.262 58.200 -0.031 0.000 0.815 118 S CB 0.851 64.026 63.200 -0.040 0.000 1.130 118 S HN 0.389 nan 8.310 nan 0.000 0.471 119 D N 2.051 122.427 120.400 -0.040 0.000 3.060 119 D HA 0.313 4.954 4.640 0.002 0.000 0.245 119 D C 0.380 176.653 176.300 -0.045 0.000 1.274 119 D CA 0.359 54.336 54.000 -0.038 0.000 0.864 119 D CB -0.013 40.768 40.800 -0.033 0.000 1.073 119 D HN 0.734 nan 8.370 nan 0.000 0.473 120 T N -4.691 109.829 114.554 -0.056 0.000 2.865 120 T HA 0.279 4.631 4.350 0.002 0.000 0.294 120 T C 1.063 175.716 174.700 -0.078 0.000 1.119 120 T CA -0.593 61.466 62.100 -0.068 0.000 1.007 120 T CB 1.737 70.553 68.868 -0.087 0.000 1.225 120 T HN -0.255 nan 8.240 nan 0.000 0.515 121 S N -0.133 115.516 115.700 -0.085 0.000 2.555 121 S HA 0.135 4.606 4.470 0.002 0.000 0.230 121 S C 1.513 176.026 174.600 -0.145 0.000 0.978 121 S CA 0.247 58.394 58.200 -0.089 0.000 0.934 121 S CB -0.701 62.463 63.200 -0.060 0.000 0.766 121 S HN 0.551 nan 8.310 nan 0.000 0.533 122 L N 0.683 121.786 121.223 -0.199 0.000 2.591 122 L HA 0.179 4.521 4.340 0.002 0.000 0.228 122 L C 1.050 177.818 176.870 -0.169 0.000 1.133 122 L CA -0.102 54.577 54.840 -0.269 0.000 0.880 122 L CB -0.142 41.691 42.059 -0.376 0.000 1.033 122 L HN 0.122 nan 8.230 nan 0.000 0.450 123 S N 0.441 116.073 115.700 -0.113 0.000 2.555 123 S HA 0.200 4.671 4.470 0.002 0.000 0.293 123 S C 1.369 175.921 174.600 -0.080 0.000 1.248 123 S CA 0.773 58.929 58.200 -0.075 0.000 1.096 123 S CB 0.107 63.274 63.200 -0.055 0.000 0.881 123 S HN 0.665 nan 8.310 nan 0.000 0.498 124 G N 3.309 112.063 108.800 -0.076 0.000 2.189 124 G HA2 -0.304 3.658 3.960 0.002 0.000 0.267 124 G HA3 -0.304 3.658 3.960 0.002 0.000 0.267 124 G C 0.037 174.865 174.900 -0.119 0.000 0.975 124 G CA 0.667 45.715 45.100 -0.086 0.000 0.644 124 G HN 0.872 nan 8.290 nan 0.000 0.537 125 Q N 0.876 120.588 119.800 -0.147 0.000 2.267 125 Q HA 0.600 4.942 4.340 0.002 0.000 0.255 125 Q C -0.041 175.824 176.000 -0.225 0.000 0.923 125 Q CA -0.217 55.482 55.803 -0.173 0.000 0.925 125 Q CB 0.658 29.283 28.738 -0.188 0.000 1.195 125 Q HN 0.207 nan 8.270 nan 0.000 0.417 126 S N 2.570 118.114 115.700 -0.261 0.000 2.523 126 S HA 0.422 4.893 4.470 0.002 0.000 0.275 126 S C -0.854 173.476 174.600 -0.450 0.000 1.281 126 S CA -0.633 57.340 58.200 -0.378 0.000 1.050 126 S CB 1.104 64.009 63.200 -0.492 0.000 0.937 126 S HN 0.482 nan 8.310 nan 0.000 0.492 127 V N 3.178 122.878 119.914 -0.357 0.000 2.709 127 V HA 0.434 4.556 4.120 0.002 0.000 0.308 127 V C 0.472 176.490 176.094 -0.127 0.000 1.062 127 V CA -1.096 61.090 62.300 -0.189 0.000 0.901 127 V CB 2.124 33.930 31.823 -0.029 0.000 1.003 127 V HN 0.981 nan 8.190 nan 0.000 0.425 128 T N 0.785 115.326 114.554 -0.022 0.000 2.900 128 T HA 0.178 4.530 4.350 0.002 0.000 0.307 128 T C 0.942 175.742 174.700 0.167 0.000 1.065 128 T CA 0.223 62.440 62.100 0.195 0.000 1.105 128 T CB 0.382 69.383 68.868 0.221 0.000 0.979 128 T HN 0.470 nan 8.240 nan 0.000 0.544 129 Y N 1.825 122.233 120.300 0.180 0.000 2.151 129 Y HA -0.207 4.345 4.550 0.002 0.000 0.284 129 Y C 2.951 178.855 175.900 0.007 0.000 1.166 129 Y CA 2.271 60.436 58.100 0.108 0.000 1.163 129 Y CB -0.308 38.199 38.460 0.078 0.000 0.974 129 Y HN 0.734 nan 8.280 nan 0.000 0.511 130 R N 0.055 120.661 120.500 0.176 0.000 2.115 130 R HA -0.063 4.279 4.340 0.002 0.000 0.230 130 R C 2.226 178.545 176.300 0.032 0.000 1.111 130 R CA 1.193 57.334 56.100 0.068 0.000 0.976 130 R CB -0.766 29.575 30.300 0.068 0.000 0.870 130 R HN 0.214 nan 8.270 nan 0.000 0.445 131 A N 1.782 124.637 122.820 0.058 0.000 1.854 131 A HA 0.096 4.417 4.320 0.002 0.000 0.214 131 A C 2.580 180.215 177.584 0.084 0.000 1.192 131 A CA 1.293 53.355 52.037 0.043 0.000 0.611 131 A CB -0.864 18.160 19.000 0.041 0.000 0.832 131 A HN 0.488 nan 8.150 nan 0.000 0.442 132 A N -0.082 122.821 122.820 0.138 0.000 1.908 132 A HA -0.210 4.111 4.320 0.002 0.000 0.218 132 A C 2.125 179.830 177.584 0.202 0.000 1.181 132 A CA 2.014 54.187 52.037 0.226 0.000 0.627 132 A CB -0.486 18.686 19.000 0.287 0.000 0.818 132 A HN 0.550 nan 8.150 nan 0.000 0.445 133 K N -0.532 119.839 120.400 -0.048 0.000 2.026 133 K HA -0.053 4.268 4.320 0.002 0.000 0.208 133 K C 2.353 178.749 176.600 -0.340 0.000 1.048 133 K CA 1.152 57.141 56.287 -0.497 0.000 0.929 133 K CB -0.333 31.855 32.500 -0.521 0.000 0.713 133 K HN 0.443 nan 8.250 nan 0.000 0.439 134 A N 1.733 124.462 122.820 -0.152 0.000 1.902 134 A HA -0.204 4.118 4.320 0.002 0.000 0.217 134 A C 1.593 178.962 177.584 -0.359 0.000 1.181 134 A CA 1.951 53.894 52.037 -0.156 0.000 0.623 134 A CB -0.410 18.566 19.000 -0.039 0.000 0.818 134 A HN 0.177 nan 8.150 nan 0.000 0.443 135 D N -0.627 119.663 120.400 -0.185 0.000 2.084 135 D HA -0.066 4.575 4.640 0.002 0.000 0.196 135 D C 2.153 178.334 176.300 -0.198 0.000 0.985 135 D CA 1.911 55.797 54.000 -0.189 0.000 0.826 135 D CB -0.731 40.192 40.800 0.205 0.000 0.978 135 D HN 0.380 nan 8.370 nan 0.000 0.456 136 T N 0.578 115.098 114.554 -0.056 0.000 2.652 136 T HA -0.155 4.196 4.350 0.002 0.000 0.267 136 T C 1.680 176.407 174.700 0.046 0.000 1.039 136 T CA 0.980 63.082 62.100 0.003 0.000 1.153 136 T CB -0.445 68.412 68.868 -0.018 0.000 0.863 136 T HN 0.060 nan 8.240 nan 0.000 0.428 137 F N 1.407 121.355 119.950 -0.003 0.000 2.407 137 F HA 0.239 4.768 4.527 0.002 0.000 0.299 137 F C 2.528 178.198 175.800 -0.217 0.000 1.097 137 F CA -0.105 57.871 58.000 -0.039 0.000 1.422 137 F CB -1.336 37.539 39.000 -0.207 0.000 1.067 137 F HN 0.215 nan 8.300 nan 0.000 0.539 138 G N -0.914 107.623 108.800 -0.439 0.000 2.414 138 G HA2 -0.244 3.717 3.960 0.002 0.000 0.215 138 G HA3 -0.244 3.717 3.960 0.002 0.000 0.215 138 G C 1.456 176.119 174.900 -0.395 0.000 1.188 138 G CA 0.587 45.170 45.100 -0.862 0.000 0.783 138 G HN 0.249 nan 8.290 nan 0.000 0.537 139 Y N 0.005 120.183 120.300 -0.203 0.000 2.220 139 Y HA 0.077 4.628 4.550 0.002 0.000 0.291 139 Y C 2.848 178.797 175.900 0.082 0.000 1.129 139 Y CA 0.930 59.050 58.100 0.033 0.000 1.161 139 Y CB -0.572 37.925 38.460 0.062 0.000 0.997 139 Y HN 0.145 nan 8.280 nan 0.000 0.522 140 M N -0.637 119.116 119.600 0.255 0.000 2.082 140 M HA -0.276 4.206 4.480 0.002 0.000 0.258 140 M C 2.088 178.520 176.300 0.220 0.000 1.069 140 M CA 2.272 57.720 55.300 0.247 0.000 1.102 140 M CB -0.203 32.593 32.600 0.328 0.000 1.336 140 M HN 0.152 nan 8.290 nan 0.000 0.404 141 S N 0.218 116.048 115.700 0.217 0.000 2.382 141 S HA -0.192 4.279 4.470 0.002 0.000 0.228 141 S C 1.653 176.343 174.600 0.149 0.000 1.027 141 S CA 1.636 59.947 58.200 0.184 0.000 0.991 141 S CB -0.418 62.886 63.200 0.174 0.000 0.823 141 S HN 0.615 nan 8.310 nan 0.000 0.469 142 E N 1.269 121.564 120.200 0.159 0.000 2.047 142 E HA -0.117 4.235 4.350 0.002 0.000 0.191 142 E C 1.975 178.664 176.600 0.149 0.000 0.987 142 E CA 0.859 57.358 56.400 0.165 0.000 0.799 142 E CB -0.181 29.656 29.700 0.228 0.000 0.752 142 E HN 0.422 nan 8.360 nan 0.000 0.449 143 L N 0.490 121.809 121.223 0.160 0.000 2.017 143 L HA -0.196 4.146 4.340 0.002 0.000 0.208 143 L C 2.735 179.668 176.870 0.105 0.000 1.073 143 L CA 0.673 55.589 54.840 0.126 0.000 0.745 143 L CB -0.476 41.659 42.059 0.126 0.000 0.894 143 L HN 0.282 nan 8.230 nan 0.000 0.432 144 L N 0.270 121.561 121.223 0.113 0.000 2.083 144 L HA -0.222 4.120 4.340 0.002 0.000 0.209 144 L C 2.528 179.450 176.870 0.087 0.000 1.083 144 L CA 1.790 56.688 54.840 0.097 0.000 0.752 144 L CB -0.643 41.480 42.059 0.107 0.000 0.899 144 L HN 0.151 nan 8.230 nan 0.000 0.433 145 K N -0.397 120.060 120.400 0.095 0.000 2.057 145 K HA -0.255 4.066 4.320 0.002 0.000 0.207 145 K C 2.312 178.955 176.600 0.071 0.000 1.049 145 K CA 1.682 58.019 56.287 0.083 0.000 0.931 145 K CB -0.175 32.376 32.500 0.086 0.000 0.714 145 K HN 0.303 nan 8.250 nan 0.000 0.440 146 K N 0.182 120.628 120.400 0.076 0.000 2.044 146 K HA -0.187 4.134 4.320 0.002 0.000 0.210 146 K C 1.954 178.586 176.600 0.053 0.000 1.049 146 K CA 1.545 57.871 56.287 0.064 0.000 0.927 146 K CB -0.256 32.286 32.500 0.070 0.000 0.713 146 K HN 0.241 nan 8.250 nan 0.000 0.443 147 A N 0.453 123.306 122.820 0.055 0.000 1.933 147 A HA -0.124 4.198 4.320 0.002 0.000 0.218 147 A C 2.165 179.773 177.584 0.040 0.000 1.175 147 A CA 2.121 54.185 52.037 0.045 0.000 0.628 147 A CB -0.914 18.114 19.000 0.047 0.000 0.814 147 A HN 0.480 nan 8.150 nan 0.000 0.444 148 T N 0.326 114.907 114.554 0.045 0.000 2.674 148 T HA -0.123 4.228 4.350 0.002 0.000 0.265 148 T C 1.503 176.224 174.700 0.035 0.000 1.039 148 T CA 1.513 63.636 62.100 0.039 0.000 1.150 148 T CB -0.450 68.445 68.868 0.045 0.000 0.864 148 T HN 0.447 nan 8.240 nan 0.000 0.427 149 D N 0.928 121.351 120.400 0.038 0.000 2.182 149 D HA -0.106 4.535 4.640 0.002 0.000 0.201 149 D C 2.111 178.428 176.300 0.029 0.000 0.986 149 D CA 0.907 54.927 54.000 0.034 0.000 0.847 149 D CB -0.367 40.455 40.800 0.037 0.000 0.942 149 D HN 0.471 nan 8.370 nan 0.000 0.467 150 Q N -0.397 119.421 119.800 0.030 0.000 2.291 150 Q HA -0.057 4.284 4.340 0.002 0.000 0.205 150 Q C 1.043 177.057 176.000 0.022 0.000 0.970 150 Q CA 1.407 57.226 55.803 0.026 0.000 0.876 150 Q CB 0.152 28.907 28.738 0.028 0.000 0.935 150 Q HN 0.331 nan 8.270 nan 0.000 0.455 151 G N -1.289 107.524 108.800 0.022 0.000 2.179 151 G HA2 -0.301 3.661 3.960 0.002 0.000 0.220 151 G HA3 -0.301 3.661 3.960 0.002 0.000 0.220 151 G C 0.763 175.673 174.900 0.017 0.000 0.990 151 G CA 0.353 45.464 45.100 0.018 0.000 0.646 151 G HN 0.535 nan 8.290 nan 0.000 0.517 152 A N -0.275 122.557 122.820 0.020 0.000 2.024 152 A HA 0.313 4.634 4.320 0.002 0.000 0.220 152 A C 1.916 179.510 177.584 0.017 0.000 1.164 152 A CA 1.746 53.794 52.037 0.019 0.000 0.643 152 A CB -0.205 18.809 19.000 0.023 0.000 0.806 152 A HN 1.002 nan 8.150 nan 0.000 0.451 153 L N -0.947 120.286 121.223 0.017 0.000 3.066 153 L HA 0.190 4.531 4.340 0.002 0.000 0.265 153 L C 0.369 177.245 176.870 0.010 0.000 1.232 153 L CA -0.280 54.569 54.840 0.014 0.000 1.031 153 L CB 0.348 42.417 42.059 0.016 0.000 1.379 153 L HN 0.051 nan 8.230 nan 0.000 0.563 154 D N 0.327 120.733 120.400 0.010 0.000 2.269 154 D HA -0.111 4.530 4.640 0.002 0.000 0.208 154 D C 1.908 178.211 176.300 0.005 0.000 0.963 154 D CA 0.973 54.978 54.000 0.008 0.000 0.864 154 D CB 0.332 41.138 40.800 0.009 0.000 0.936 154 D HN 0.267 nan 8.370 nan 0.000 0.505 155 Q N -0.100 119.702 119.800 0.005 0.000 2.432 155 Q HA 0.025 4.367 4.340 0.002 0.000 0.205 155 Q C 1.873 177.873 176.000 -0.000 0.000 0.945 155 Q CA 0.348 56.153 55.803 0.002 0.000 0.924 155 Q CB 0.645 29.385 28.738 0.003 0.000 1.016 155 Q HN 0.389 nan 8.270 nan 0.000 0.503 156 V N -4.406 115.508 119.914 -0.001 0.000 3.502 156 V HA 0.368 4.489 4.120 0.002 0.000 0.288 156 V C 0.473 176.563 176.094 -0.007 0.000 1.461 156 V CA -0.075 62.222 62.300 -0.004 0.000 1.029 156 V CB 0.248 32.068 31.823 -0.005 0.000 0.843 156 V HN -0.018 nan 8.190 nan 0.000 0.438 157 L N 2.140 123.361 121.223 -0.003 0.000 2.386 157 L HA 0.706 5.047 4.340 0.002 0.000 0.271 157 L C 0.547 177.416 176.870 -0.001 0.000 0.993 157 L CA -0.346 54.491 54.840 -0.004 0.000 0.819 157 L CB 2.261 44.320 42.059 -0.000 0.000 1.294 157 L HN 0.319 nan 8.230 nan 0.000 0.414 158 S N 1.619 117.317 115.700 -0.003 0.000 2.626 158 S HA 0.163 4.634 4.470 0.002 0.000 0.257 158 S C 0.983 175.585 174.600 0.003 0.000 1.288 158 S CA -0.225 57.975 58.200 -0.001 0.000 0.980 158 S CB 1.123 64.321 63.200 -0.003 0.000 0.975 158 S HN 0.713 nan 8.310 nan 0.000 0.577 159 R N 0.626 121.128 120.500 0.004 0.000 2.092 159 R HA 0.033 4.374 4.340 0.002 0.000 0.231 159 R C 1.850 178.155 176.300 0.008 0.000 1.119 159 R CA 1.857 57.962 56.100 0.007 0.000 0.970 159 R CB -1.150 29.155 30.300 0.007 0.000 0.864 159 R HN 0.804 nan 8.270 nan 0.000 0.440 160 E N 0.511 120.714 120.200 0.005 0.000 2.072 160 E HA -0.104 4.248 4.350 0.002 0.000 0.191 160 E C 1.561 178.164 176.600 0.004 0.000 0.985 160 E CA 1.534 57.937 56.400 0.005 0.000 0.801 160 E CB -0.218 29.482 29.700 0.001 0.000 0.750 160 E HN 0.356 nan 8.360 nan 0.000 0.452 161 D N 0.753 121.153 120.400 -0.001 0.000 2.092 161 D HA -0.166 4.476 4.640 0.002 0.000 0.193 161 D C 1.693 177.997 176.300 0.006 0.000 0.994 161 D CA 1.204 55.201 54.000 -0.005 0.000 0.828 161 D CB -0.233 40.561 40.800 -0.010 0.000 0.963 161 D HN 0.146 nan 8.370 nan 0.000 0.450 162 K N 0.372 120.778 120.400 0.012 0.000 2.074 162 K HA -0.149 4.172 4.320 0.002 0.000 0.209 162 K C 1.636 178.254 176.600 0.031 0.000 1.048 162 K CA 1.310 57.611 56.287 0.022 0.000 0.926 162 K CB -0.001 32.511 32.500 0.021 0.000 0.713 162 K HN 0.113 nan 8.250 nan 0.000 0.444 163 D N 0.343 120.759 120.400 0.026 0.000 2.149 163 D HA -0.062 4.580 4.640 0.002 0.000 0.201 163 D C 1.878 178.203 176.300 0.042 0.000 0.972 163 D CA 1.146 55.165 54.000 0.032 0.000 0.835 163 D CB -0.211 40.604 40.800 0.025 0.000 0.966 163 D HN 0.190 nan 8.370 nan 0.000 0.476 164 A N 1.025 123.865 122.820 0.034 0.000 1.858 164 A HA -0.156 4.166 4.320 0.002 0.000 0.216 164 A C 2.162 179.789 177.584 0.072 0.000 1.190 164 A CA 1.158 53.220 52.037 0.041 0.000 0.617 164 A CB -0.856 18.151 19.000 0.013 0.000 0.827 164 A HN 0.249 nan 8.150 nan 0.000 0.443 165 L N -0.350 120.907 121.223 0.057 0.000 2.042 165 L HA -0.111 4.230 4.340 0.002 0.000 0.210 165 L C 2.543 179.503 176.870 0.151 0.000 1.076 165 L CA 2.534 57.429 54.840 0.092 0.000 0.749 165 L CB -0.773 41.316 42.059 0.051 0.000 0.893 165 L HN 0.311 nan 8.230 nan 0.000 0.432 166 S N -0.768 114.993 115.700 0.103 0.000 2.356 166 S HA -0.259 4.212 4.470 0.002 0.000 0.223 166 S C 1.969 176.628 174.600 0.098 0.000 1.032 166 S CA 1.439 59.696 58.200 0.093 0.000 1.005 166 S CB -0.341 62.898 63.200 0.065 0.000 0.867 166 S HN 0.669 nan 8.310 nan 0.000 0.449 167 E N -0.345 119.914 120.200 0.098 0.000 2.070 167 E HA -0.250 4.102 4.350 0.002 0.000 0.197 167 E C 1.900 178.570 176.600 0.117 0.000 1.004 167 E CA 1.637 58.093 56.400 0.092 0.000 0.805 167 E CB -0.394 29.359 29.700 0.087 0.000 0.744 167 E HN 0.591 nan 8.360 nan 0.000 0.451 168 F N 1.204 121.171 119.950 0.029 0.000 2.126 168 F HA -0.161 4.368 4.527 0.002 0.000 0.299 168 F C 1.937 177.787 175.800 0.084 0.000 1.096 168 F CA 1.467 59.488 58.000 0.035 0.000 1.255 168 F CB -0.146 38.844 39.000 -0.017 0.000 0.997 168 F HN 0.022 nan 8.300 nan 0.000 0.479 169 L N -1.057 120.173 121.223 0.013 0.000 2.156 169 L HA -0.161 4.181 4.340 0.002 0.000 0.208 169 L C 2.589 179.447 176.870 -0.020 0.000 1.095 169 L CA 1.089 55.917 54.840 -0.020 0.000 0.770 169 L CB -0.858 41.266 42.059 0.108 0.000 0.914 169 L HN 0.087 nan 8.230 nan 0.000 0.439 170 S N -0.327 115.373 115.700 0.000 0.000 2.383 170 S HA -0.219 4.253 4.470 0.002 0.000 0.227 170 S C 1.576 176.162 174.600 -0.024 0.000 1.026 170 S CA 1.742 59.946 58.200 0.007 0.000 0.981 170 S CB -0.081 63.132 63.200 0.022 0.000 0.818 170 S HN 0.495 nan 8.310 nan 0.000 0.472 171 D N -0.294 120.069 120.400 -0.062 0.000 2.162 171 D HA -0.018 4.624 4.640 0.002 0.000 0.205 171 D C 1.684 177.907 176.300 -0.128 0.000 0.964 171 D CA 0.577 54.533 54.000 -0.074 0.000 0.847 171 D CB -0.175 40.594 40.800 -0.051 0.000 0.988 171 D HN 0.302 nan 8.370 nan 0.000 0.480 172 F N 0.572 120.263 119.950 -0.431 0.000 2.126 172 F HA 0.055 4.583 4.527 0.002 0.000 0.299 172 F C 2.082 177.746 175.800 -0.227 0.000 1.096 172 F CA 1.914 59.631 58.000 -0.471 0.000 1.255 172 F CB -0.274 38.182 39.000 -0.905 0.000 0.997 172 F HN 0.062 nan 8.300 nan 0.000 0.479 173 G N -1.373 107.354 108.800 -0.121 0.000 3.042 173 G HA2 -0.043 3.918 3.960 0.002 0.000 0.212 173 G HA3 -0.043 3.918 3.960 0.002 0.000 0.212 173 G C -0.113 174.762 174.900 -0.041 0.000 1.166 173 G CA 0.489 45.525 45.100 -0.107 0.000 0.767 173 G HN 0.304 nan 8.290 nan 0.000 0.546 174 D N -0.144 120.234 120.400 -0.037 0.000 2.735 174 D HA -0.161 4.481 4.640 0.002 0.000 0.235 174 D C 0.375 176.722 176.300 0.079 0.000 1.175 174 D CA 0.388 54.398 54.000 0.017 0.000 0.683 174 D CB -1.327 39.487 40.800 0.023 0.000 1.008 174 D HN 0.270 nan 8.370 nan 0.000 0.416 175 L N 0.576 121.836 121.223 0.061 0.000 2.395 175 L HA 0.282 4.623 4.340 0.002 0.000 0.269 175 L C 1.597 178.483 176.870 0.028 0.000 1.133 175 L CA -0.612 54.272 54.840 0.072 0.000 0.812 175 L CB 1.125 43.227 42.059 0.073 0.000 1.125 175 L HN 0.264 nan 8.230 nan 0.000 0.452 176 S N 0.141 115.848 115.700 0.011 0.000 2.572 176 S HA -0.075 4.396 4.470 0.002 0.000 0.262 176 S C 0.671 175.276 174.600 0.009 0.000 1.375 176 S CA -0.336 57.861 58.200 -0.004 0.000 0.996 176 S CB 0.476 63.668 63.200 -0.014 0.000 0.892 176 S HN 0.633 nan 8.310 nan 0.000 0.562 177 D N 0.821 121.223 120.400 0.003 0.000 2.264 177 D HA -0.076 4.566 4.640 0.002 0.000 0.208 177 D C 1.042 177.351 176.300 0.015 0.000 0.966 177 D CA 1.342 55.347 54.000 0.009 0.000 0.864 177 D CB -0.344 40.458 40.800 0.004 0.000 0.933 177 D HN 0.864 nan 8.370 nan 0.000 0.499 178 D N -0.794 119.616 120.400 0.016 0.000 2.460 178 D HA 0.142 4.783 4.640 0.002 0.000 0.229 178 D C 1.182 177.502 176.300 0.034 0.000 1.170 178 D CA 0.113 54.126 54.000 0.022 0.000 0.827 178 D CB -0.029 40.782 40.800 0.018 0.000 0.973 178 D HN 0.143 nan 8.370 nan 0.000 0.496 179 G N 1.070 109.894 108.800 0.040 0.000 2.143 179 G HA2 -0.299 3.663 3.960 0.002 0.000 0.248 179 G HA3 -0.299 3.663 3.960 0.002 0.000 0.248 179 G C 0.075 175.022 174.900 0.077 0.000 0.991 179 G CA -0.215 44.919 45.100 0.057 0.000 0.689 179 G HN 0.457 nan 8.290 nan 0.000 0.522 180 R N -0.916 119.625 120.500 0.068 0.000 2.532 180 R HA 0.507 4.849 4.340 0.002 0.000 0.295 180 R C -0.648 175.705 176.300 0.089 0.000 0.968 180 R CA -0.985 55.170 56.100 0.091 0.000 0.916 180 R CB 1.378 31.715 30.300 0.062 0.000 1.124 180 R HN 0.184 nan 8.270 nan 0.000 0.463 181 Y N 3.422 123.714 120.300 -0.013 0.000 2.404 181 Y HA 0.189 4.740 4.550 0.002 0.000 0.344 181 Y C -0.043 175.782 175.900 -0.125 0.000 0.995 181 Y CA -0.324 57.697 58.100 -0.132 0.000 1.201 181 Y CB 0.403 38.672 38.460 -0.320 0.000 1.151 181 Y HN 0.525 nan 8.280 nan 0.000 0.517 182 L N 6.304 127.116 121.223 -0.684 0.000 3.168 182 L HA 0.502 4.843 4.340 0.002 0.000 0.277 182 L C 0.669 177.134 176.870 -0.675 0.000 1.245 182 L CA 0.160 54.681 54.840 -0.533 0.000 1.035 182 L CB -0.150 41.759 42.059 -0.250 0.000 1.399 182 L HN 0.954 nan 8.230 nan 0.000 0.580 183 G N -0.081 107.962 108.800 -1.261 0.000 2.462 183 G HA2 0.068 4.030 3.960 0.002 0.000 0.685 183 G HA3 0.068 4.030 3.960 0.002 0.000 0.685 183 G C -0.945 173.751 174.900 -0.341 0.000 1.295 183 G CA -0.138 44.523 45.100 -0.732 0.000 0.941 183 G HN 0.114 nan 8.290 nan 0.000 0.554 184 S N -1.987 113.618 115.700 -0.158 0.000 2.558 184 S HA 0.643 5.114 4.470 0.002 0.000 0.277 184 S C 1.215 175.727 174.600 -0.146 0.000 1.143 184 S CA 0.861 59.016 58.200 -0.076 0.000 0.865 184 S CB 0.987 64.217 63.200 0.050 0.000 1.102 184 S HN 2.395 nan 8.310 nan 0.000 0.454 185 S N 2.967 118.585 115.700 -0.136 0.000 2.500 185 S HA -0.067 4.405 4.470 0.002 0.000 0.239 185 S C 1.403 175.920 174.600 -0.138 0.000 0.989 185 S CA 0.705 58.782 58.200 -0.206 0.000 0.951 185 S CB -0.390 62.811 63.200 0.003 0.000 0.759 185 S HN 0.720 nan 8.310 nan 0.000 0.523 186 R N 0.972 121.430 120.500 -0.070 0.000 2.235 186 R HA 0.173 4.514 4.340 0.002 0.000 0.213 186 R C 2.425 178.697 176.300 -0.046 0.000 1.059 186 R CA 0.838 56.918 56.100 -0.034 0.000 0.997 186 R CB -0.200 30.083 30.300 -0.028 0.000 0.884 186 R HN 0.469 nan 8.270 nan 0.000 0.462 187 R N 0.313 120.759 120.500 -0.090 0.000 2.189 187 R HA 0.056 4.397 4.340 0.002 0.000 0.218 187 R C 0.939 177.181 176.300 -0.097 0.000 1.074 187 R CA 0.661 56.708 56.100 -0.089 0.000 0.991 187 R CB 0.009 30.232 30.300 -0.128 0.000 0.883 187 R HN 0.317 nan 8.270 nan 0.000 0.457 188 G N -0.316 108.383 108.800 -0.167 0.000 2.582 188 G HA2 -0.237 3.724 3.960 0.002 0.000 0.222 188 G HA3 -0.237 3.724 3.960 0.002 0.000 0.222 188 G C -1.332 173.353 174.900 -0.359 0.000 1.311 188 G CA -0.827 44.212 45.100 -0.102 0.000 0.915 188 G HN 0.185 nan 8.290 nan 0.000 0.528 189 Y N -0.406 119.900 120.300 0.011 0.000 2.504 189 Y HA 0.488 5.040 4.550 0.002 0.000 0.344 189 Y C 0.702 176.608 175.900 0.010 0.000 1.023 189 Y CA -0.671 57.433 58.100 0.007 0.000 1.020 189 Y CB 2.324 40.792 38.460 0.014 0.000 1.282 189 Y HN 0.477 nan 8.280 nan 0.000 0.454 190 D N 0.439 120.922 120.400 0.138 0.000 2.249 190 D HA -0.020 4.621 4.640 0.002 0.000 0.205 190 D C 0.102 176.464 176.300 0.103 0.000 0.962 190 D CA 1.037 55.092 54.000 0.091 0.000 0.860 190 D CB 0.605 41.434 40.800 0.047 0.000 0.955 190 D HN 0.225 nan 8.370 nan 0.000 0.505 191 S N 0.007 115.792 115.700 0.141 0.000 2.614 191 S HA 0.243 4.715 4.470 0.002 0.000 0.288 191 S C -1.017 173.617 174.600 0.056 0.000 1.137 191 S CA -0.690 57.561 58.200 0.084 0.000 0.992 191 S CB 1.876 65.112 63.200 0.059 0.000 1.026 191 S HN -0.125 nan 8.310 nan 0.000 0.486 192 E N 4.194 124.383 120.200 -0.018 0.000 2.360 192 E HA 0.371 4.723 4.350 0.002 0.000 0.269 192 E C -2.481 173.993 176.600 -0.210 0.000 1.022 192 E CA -1.493 54.823 56.400 -0.140 0.000 0.887 192 E CB 0.549 30.199 29.700 -0.083 0.000 0.990 192 E HN 0.293 nan 8.360 nan 0.000 0.426 193 P HA 0.145 nan 4.420 nan 0.000 0.267 193 P C -0.427 176.774 177.300 -0.165 0.000 1.209 193 P CA 0.158 63.101 63.100 -0.262 0.000 0.763 193 P CB 1.320 32.811 31.700 -0.348 0.000 0.816 194 G N 1.713 110.435 108.800 -0.129 0.000 3.175 194 G HA2 0.699 4.661 3.960 0.002 0.000 0.153 194 G HA3 0.699 4.661 3.960 0.002 0.000 0.153 194 G C -0.990 173.846 174.900 -0.106 0.000 1.216 194 G CA -0.351 44.684 45.100 -0.109 0.000 0.943 194 G HN 0.590 nan 8.290 nan 0.000 0.611 195 A N -2.163 120.593 122.820 -0.107 0.000 2.269 195 A HA 0.789 5.111 4.320 0.002 0.000 0.327 195 A C 1.127 178.625 177.584 -0.144 0.000 1.112 195 A CA 0.827 52.805 52.037 -0.099 0.000 0.865 195 A CB 0.407 19.363 19.000 -0.073 0.000 1.227 195 A HN 2.522 nan 8.150 nan 0.000 0.498 196 G N -0.741 107.986 108.800 -0.123 0.000 2.596 196 G HA2 -0.255 3.707 3.960 0.002 0.000 0.304 196 G HA3 -0.255 3.707 3.960 0.002 0.000 0.304 196 G C 0.488 175.212 174.900 -0.292 0.000 1.189 196 G CA 0.647 45.658 45.100 -0.148 0.000 0.986 196 G HN 1.279 nan 8.290 nan 0.000 0.548 197 L N 1.445 122.432 121.223 -0.393 0.000 2.728 197 L HA 0.297 4.638 4.340 0.002 0.000 0.235 197 L C 0.905 177.152 176.870 -1.038 0.000 1.197 197 L CA 0.183 54.535 54.840 -0.813 0.000 0.992 197 L CB -0.106 41.725 42.059 -0.380 0.000 1.263 197 L HN 0.402 nan 8.230 nan 0.000 0.484 198 N N 0.348 118.658 118.700 -0.650 0.000 3.034 198 N HA 0.085 4.827 4.740 0.002 0.000 0.265 198 N C 0.616 175.926 175.510 -0.334 0.000 1.166 198 N CA -0.329 52.481 53.050 -0.399 0.000 1.081 198 N CB 0.091 38.448 38.487 -0.216 0.000 1.378 198 N HN -0.009 nan 8.380 nan 0.000 0.520 199 F N 1.265 121.199 119.950 -0.027 0.000 2.502 199 F HA 0.243 4.772 4.527 0.002 0.000 0.298 199 F C 1.978 177.753 175.800 -0.041 0.000 1.111 199 F CA 0.667 58.650 58.000 -0.028 0.000 1.445 199 F CB -0.814 38.187 39.000 0.001 0.000 1.081 199 F HN 0.466 nan 8.300 nan 0.000 0.558 200 G N 0.266 109.119 108.800 0.089 0.000 2.828 200 G HA2 -0.022 3.939 3.960 0.002 0.000 0.463 200 G HA3 -0.022 3.939 3.960 0.002 0.000 0.463 200 G C -0.296 174.732 174.900 0.215 0.000 1.394 200 G CA -0.447 44.700 45.100 0.079 0.000 0.862 200 G HN 0.628 nan 8.290 nan 0.000 0.540 201 T N -1.880 112.839 114.554 0.276 0.000 2.949 201 T HA 0.655 5.006 4.350 0.002 0.000 0.300 201 T C -0.169 174.653 174.700 0.203 0.000 0.988 201 T CA -0.222 62.006 62.100 0.215 0.000 0.993 201 T CB 1.808 70.742 68.868 0.110 0.000 0.984 201 T HN 0.779 nan 8.240 nan 0.000 0.442 202 E N 2.354 122.576 120.200 0.036 0.000 2.418 202 E HA 0.115 4.466 4.350 0.002 0.000 0.261 202 E C 0.027 176.516 176.600 -0.184 0.000 1.070 202 E CA -0.238 55.983 56.400 -0.299 0.000 0.931 202 E CB 0.781 30.284 29.700 -0.328 0.000 0.954 202 E HN 0.538 nan 8.360 nan 0.000 0.439 203 K N 2.590 122.850 120.400 -0.234 0.000 2.322 203 K HA 0.127 4.448 4.320 0.002 0.000 0.283 203 K C -0.077 176.392 176.600 -0.218 0.000 1.042 203 K CA -0.030 56.148 56.287 -0.181 0.000 0.958 203 K CB 0.640 33.041 32.500 -0.164 0.000 0.984 203 K HN 0.216 nan 8.250 nan 0.000 0.473 204 K N 3.762 124.034 120.400 -0.213 0.000 2.185 204 K HA 0.204 4.526 4.320 0.002 0.000 0.271 204 K C -2.129 174.271 176.600 -0.333 0.000 1.013 204 K CA -1.710 54.439 56.287 -0.229 0.000 0.943 204 K CB 0.446 32.846 32.500 -0.167 0.000 0.998 204 K HN 0.418 nan 8.250 nan 0.000 0.468 205 P HA 0.068 nan 4.420 nan 0.000 0.274 205 P C -0.725 176.436 177.300 -0.233 0.000 1.231 205 P CA -0.108 62.846 63.100 -0.243 0.000 0.790 205 P CB 0.385 31.996 31.700 -0.149 0.000 0.951 206 F N 0.291 120.330 119.950 0.149 0.000 2.403 206 F HA 0.428 4.956 4.527 0.002 0.000 0.320 206 F C 1.441 177.396 175.800 0.259 0.000 1.176 206 F CA -0.419 57.670 58.000 0.150 0.000 1.206 206 F CB -0.170 38.897 39.000 0.112 0.000 1.235 206 F HN 0.314 nan 8.300 nan 0.000 0.565 207 A N 2.380 125.401 122.820 0.335 0.000 2.332 207 A HA 0.264 4.586 4.320 0.002 0.000 0.258 207 A C 1.289 178.815 177.584 -0.096 0.000 1.087 207 A CA -0.505 51.621 52.037 0.149 0.000 0.802 207 A CB 0.242 19.282 19.000 0.067 0.000 1.042 207 A HN 1.038 nan 8.150 nan 0.000 0.489 208 M N 0.201 119.471 119.600 -0.551 0.000 2.065 208 M HA -0.226 4.255 4.480 0.002 0.000 0.259 208 M C 2.198 178.276 176.300 -0.370 0.000 1.071 208 M CA 2.478 57.173 55.300 -1.008 0.000 1.109 208 M CB -0.336 31.664 32.600 -1.000 0.000 1.313 208 M HN 0.977 nan 8.290 nan 0.000 0.408 209 Q N 0.206 119.878 119.800 -0.212 0.000 2.135 209 Q HA -0.253 4.088 4.340 0.002 0.000 0.204 209 Q C 1.674 177.624 176.000 -0.083 0.000 0.981 209 Q CA 2.239 57.972 55.803 -0.116 0.000 0.856 209 Q CB -0.220 28.471 28.738 -0.077 0.000 0.902 209 Q HN 0.803 nan 8.270 nan 0.000 0.425 210 E N -0.894 119.266 120.200 -0.067 0.000 2.152 210 E HA -0.125 4.227 4.350 0.002 0.000 0.192 210 E C 1.913 178.479 176.600 -0.058 0.000 0.983 210 E CA 1.217 57.582 56.400 -0.058 0.000 0.818 210 E CB -0.180 29.491 29.700 -0.049 0.000 0.758 210 E HN 0.182 nan 8.360 nan 0.000 0.467 211 V N 1.715 121.622 119.914 -0.012 0.000 2.358 211 V HA -0.222 3.899 4.120 0.002 0.000 0.246 211 V C 2.372 178.463 176.094 -0.005 0.000 1.047 211 V CA 1.514 63.839 62.300 0.042 0.000 1.035 211 V CB -0.356 31.591 31.823 0.207 0.000 0.658 211 V HN 0.301 nan 8.190 nan 0.000 0.452 212 I N -0.618 119.935 120.570 -0.028 0.000 2.202 212 I HA -0.156 4.015 4.170 0.002 0.000 0.242 212 I C 2.594 178.682 176.117 -0.048 0.000 1.091 212 I CA 1.227 62.509 61.300 -0.030 0.000 1.368 212 I CB -0.396 37.585 38.000 -0.031 0.000 1.058 212 I HN 0.190 nan 8.210 nan 0.000 0.410 213 R N 0.732 121.200 120.500 -0.054 0.000 2.236 213 R HA -0.017 4.324 4.340 0.002 0.000 0.208 213 R C 2.346 178.607 176.300 -0.065 0.000 1.036 213 R CA 1.232 57.298 56.100 -0.056 0.000 1.001 213 R CB -0.531 29.738 30.300 -0.052 0.000 0.896 213 R HN 0.473 nan 8.270 nan 0.000 0.464 214 S N -0.601 115.055 115.700 -0.072 0.000 2.436 214 S HA 0.009 4.481 4.470 0.002 0.000 0.228 214 S C 1.501 176.059 174.600 -0.069 0.000 1.014 214 S CA 0.686 58.842 58.200 -0.073 0.000 0.950 214 S CB -0.055 63.086 63.200 -0.098 0.000 0.784 214 S HN 0.413 nan 8.310 nan 0.000 0.504 215 G N 2.183 110.921 108.800 -0.104 0.000 2.198 215 G HA2 -0.296 3.665 3.960 0.002 0.000 0.260 215 G HA3 -0.296 3.665 3.960 0.002 0.000 0.260 215 G C 0.529 175.299 174.900 -0.217 0.000 1.025 215 G CA 0.433 45.424 45.100 -0.182 0.000 0.769 215 G HN 1.052 nan 8.290 nan 0.000 0.507 216 I N -2.708 117.803 120.570 -0.099 0.000 2.916 216 I HA 0.231 4.403 4.170 0.002 0.000 0.267 216 I C 1.926 177.844 176.117 -0.331 0.000 1.263 216 I CA 1.239 62.537 61.300 -0.003 0.000 1.471 216 I CB -0.195 37.812 38.000 0.010 0.000 1.089 216 I HN 0.124 nan 8.210 nan 0.000 0.468 217 G N 1.909 110.317 108.800 -0.654 0.000 3.141 217 G HA2 0.034 3.995 3.960 0.002 0.000 0.218 217 G HA3 0.034 3.995 3.960 0.002 0.000 0.218 217 G C 1.643 176.023 174.900 -0.866 0.000 1.170 217 G CA 0.065 44.281 45.100 -1.474 0.000 0.769 217 G HN 0.572 nan 8.290 nan 0.000 0.546 218 R N -0.035 120.157 120.500 -0.514 0.000 2.193 218 R HA 0.015 4.356 4.340 0.002 0.000 0.229 218 R C 1.519 177.730 176.300 -0.149 0.000 1.110 218 R CA 1.427 57.329 56.100 -0.329 0.000 0.988 218 R CB -0.416 29.611 30.300 -0.455 0.000 0.871 218 R HN 0.338 nan 8.270 nan 0.000 0.458 219 N N -0.554 118.117 118.700 -0.049 0.000 2.205 219 N HA 0.012 4.754 4.740 0.002 0.000 0.201 219 N C 0.454 176.214 175.510 0.416 0.000 1.128 219 N CA -0.235 52.946 53.050 0.219 0.000 0.867 219 N CB 0.261 38.949 38.487 0.335 0.000 0.996 219 N HN 0.076 nan 8.380 nan 0.000 0.503 220 F N 1.853 121.919 119.950 0.194 0.000 2.216 220 F HA -0.113 4.416 4.527 0.002 0.000 0.300 220 F C 2.827 178.573 175.800 -0.090 0.000 1.085 220 F CA 0.758 58.842 58.000 0.139 0.000 1.326 220 F CB -1.178 37.921 39.000 0.164 0.000 1.027 220 F HN 0.098 nan 8.300 nan 0.000 0.497 221 S N -0.223 115.573 115.700 0.160 0.000 2.474 221 S HA -0.234 4.237 4.470 0.002 0.000 0.235 221 S C 1.986 176.595 174.600 0.015 0.000 0.997 221 S CA 0.408 58.610 58.200 0.003 0.000 0.949 221 S CB -1.566 61.784 63.200 0.249 0.000 0.766 221 S HN 0.310 nan 8.310 nan 0.000 0.517 222 F N 3.395 123.358 119.950 0.022 0.000 2.147 222 F HA -0.180 4.348 4.527 0.002 0.000 0.301 222 F C 1.531 177.332 175.800 0.001 0.000 1.084 222 F CA 2.001 60.037 58.000 0.060 0.000 1.268 222 F CB -0.534 38.534 39.000 0.113 0.000 1.009 222 F HN 0.141 nan 8.300 nan 0.000 0.486 223 D N -0.245 120.138 120.400 -0.027 0.000 2.265 223 D HA -0.185 4.456 4.640 0.002 0.000 0.208 223 D C 1.791 178.060 176.300 -0.052 0.000 0.977 223 D CA 1.273 55.205 54.000 -0.113 0.000 0.871 223 D CB -0.398 40.254 40.800 -0.247 0.000 0.925 223 D HN 0.337 nan 8.370 nan 0.000 0.485 224 F N 0.309 120.280 119.950 0.036 0.000 2.746 224 F HA 0.280 4.808 4.527 0.003 0.000 0.297 224 F C 1.849 177.631 175.800 -0.031 0.000 1.113 224 F CA -0.636 57.377 58.000 0.021 0.000 1.367 224 F CB -0.839 38.203 39.000 0.070 0.000 1.111 224 F HN -0.249 nan 8.300 nan 0.000 0.590 225 G N -0.207 108.611 108.800 0.029 0.000 2.265 225 G HA2 -0.188 3.774 3.960 0.002 0.000 0.240 225 G HA3 -0.188 3.774 3.960 0.002 0.000 0.240 225 G C 0.655 175.536 174.900 -0.031 0.000 1.270 225 G CA -0.105 44.974 45.100 -0.034 0.000 0.901 225 G HN 0.362 nan 8.290 nan 0.000 0.507 226 Y N 1.169 121.413 120.300 -0.093 0.000 2.207 226 Y HA -0.178 4.374 4.550 0.003 0.000 0.287 226 Y C 1.992 177.746 175.900 -0.242 0.000 1.156 226 Y CA 2.341 60.362 58.100 -0.131 0.000 1.182 226 Y CB 0.378 38.770 38.460 -0.115 0.000 0.979 226 Y HN 0.541 nan 8.280 nan 0.000 0.521 227 D N -0.911 119.237 120.400 -0.419 0.000 2.339 227 D HA -0.034 4.608 4.640 0.002 0.000 0.217 227 D C 1.261 177.261 176.300 -0.500 0.000 1.050 227 D CA 0.392 53.933 54.000 -0.766 0.000 0.856 227 D CB 0.284 40.431 40.800 -1.088 0.000 0.922 227 D HN 0.519 nan 8.370 nan 0.000 0.518 228 Q N -0.110 119.498 119.800 -0.320 0.000 2.322 228 Q HA 0.230 4.572 4.340 0.002 0.000 0.250 228 Q C 0.649 176.537 176.000 -0.187 0.000 0.853 228 Q CA 0.007 55.660 55.803 -0.250 0.000 0.951 228 Q CB 0.880 29.266 28.738 -0.587 0.000 1.114 228 Q HN 0.068 nan 8.270 nan 0.000 0.523 229 A N 2.029 124.744 122.820 -0.174 0.000 2.462 229 A HA 0.250 4.571 4.320 0.002 0.000 0.243 229 A C 0.571 178.121 177.584 -0.058 0.000 1.076 229 A CA -0.093 51.903 52.037 -0.069 0.000 0.773 229 A CB 0.136 19.129 19.000 -0.012 0.000 1.010 229 A HN 0.104 nan 8.150 nan 0.000 0.493 230 M N 2.469 122.065 119.600 -0.007 0.000 2.252 230 M HA 0.107 4.589 4.480 0.002 0.000 0.333 230 M C 0.326 176.622 176.300 -0.006 0.000 1.111 230 M CA 0.444 55.734 55.300 -0.017 0.000 1.140 230 M CB 0.043 32.644 32.600 0.002 0.000 1.538 230 M HN 0.569 nan 8.290 nan 0.000 0.448 231 M N 3.019 122.621 119.600 0.004 0.000 2.233 231 M HA 0.374 4.856 4.480 0.002 0.000 0.350 231 M C -0.173 176.033 176.300 -0.157 0.000 1.176 231 M CA 0.251 55.504 55.300 -0.078 0.000 1.150 231 M CB 0.850 33.469 32.600 0.032 0.000 1.530 231 M HN 0.506 nan 8.290 nan 0.000 0.459 232 M N 2.310 121.664 119.600 -0.409 0.000 2.662 232 M HA 0.628 5.109 4.480 0.002 0.000 0.310 232 M C -1.135 174.678 176.300 -0.812 0.000 1.204 232 M CA -0.350 54.754 55.300 -0.328 0.000 0.891 232 M CB 2.074 34.639 32.600 -0.059 0.000 1.732 232 M HN 0.489 nan 8.290 nan 0.000 0.467 233 F N -0.810 119.165 119.950 0.042 0.000 2.650 233 F HA 0.741 5.269 4.527 0.002 0.000 0.320 233 F C 0.116 175.919 175.800 0.005 0.000 1.091 233 F CA -0.623 57.404 58.000 0.045 0.000 0.962 233 F CB 2.242 41.252 39.000 0.018 0.000 1.363 233 F HN 0.476 nan 8.300 nan 0.000 0.482 234 T N 1.392 116.056 114.554 0.183 0.000 3.047 234 T HA 0.439 4.790 4.350 0.002 0.000 0.340 234 T C -3.159 171.608 174.700 0.112 0.000 1.421 234 T CA -1.663 60.483 62.100 0.077 0.000 1.090 234 T CB 1.882 70.704 68.868 -0.077 0.000 1.292 234 T HN 0.126 nan 8.240 nan 0.000 0.480 235 P HA 0.185 nan 4.420 nan 0.000 0.267 235 P C -0.425 176.941 177.300 0.109 0.000 1.205 235 P CA -0.346 62.802 63.100 0.080 0.000 0.765 235 P CB 0.347 32.070 31.700 0.039 0.000 0.828 236 V N 3.913 123.882 119.914 0.093 0.000 2.509 236 V HA 0.177 4.299 4.120 0.002 0.000 0.297 236 V C 1.709 177.806 176.094 0.005 0.000 1.014 236 V CA 1.873 64.233 62.300 0.099 0.000 1.127 236 V CB -0.696 31.162 31.823 0.058 0.000 0.925 236 V HN 1.045 nan 8.190 nan 0.000 0.480 237 G N 3.040 111.831 108.800 -0.015 0.000 2.176 237 G HA2 0.198 4.159 3.960 0.002 0.000 0.253 237 G HA3 0.198 4.159 3.960 0.002 0.000 0.253 237 G C 0.638 174.956 174.900 -0.969 0.000 0.979 237 G CA -0.182 44.683 45.100 -0.390 0.000 0.641 237 G HN 2.403 nan 8.290 nan 0.000 0.530 238 G N -2.154 106.247 108.800 -0.665 0.000 2.453 238 G HA2 0.365 4.327 3.960 0.002 0.000 0.665 238 G HA3 0.365 4.327 3.960 0.002 0.000 0.665 238 G C 0.202 175.065 174.900 -0.062 0.000 1.411 238 G CA 0.270 45.072 45.100 -0.497 0.000 0.889 238 G HN 1.241 nan 8.290 nan 0.000 0.651 239 M N 1.313 120.968 119.600 0.092 0.000 2.374 239 M HA 0.032 4.513 4.480 0.002 0.000 0.264 239 M C 2.193 178.623 176.300 0.217 0.000 1.067 239 M CA 2.533 57.929 55.300 0.160 0.000 1.103 239 M CB -0.242 32.484 32.600 0.209 0.000 1.402 239 M HN 0.700 nan 8.290 nan 0.000 0.444 240 D N -0.874 119.662 120.400 0.226 0.000 2.348 240 D HA -0.166 4.475 4.640 0.002 0.000 0.216 240 D C 1.541 178.039 176.300 0.330 0.000 0.970 240 D CA 0.736 54.954 54.000 0.364 0.000 0.889 240 D CB -0.621 40.420 40.800 0.402 0.000 0.912 240 D HN 0.429 nan 8.370 nan 0.000 0.524 241 R N 0.253 120.840 120.500 0.146 0.000 2.152 241 R HA 0.005 4.346 4.340 0.002 0.000 0.232 241 R C 2.426 178.712 176.300 -0.024 0.000 1.117 241 R CA 0.683 56.828 56.100 0.075 0.000 0.981 241 R CB -0.302 29.981 30.300 -0.027 0.000 0.870 241 R HN 0.328 nan 8.270 nan 0.000 0.451 242 I N -0.275 120.197 120.570 -0.163 0.000 2.226 242 I HA -0.291 3.880 4.170 0.002 0.000 0.245 242 I C 1.599 177.372 176.117 -0.573 0.000 1.100 242 I CA 1.552 62.560 61.300 -0.487 0.000 1.374 242 I CB -0.255 37.309 38.000 -0.727 0.000 1.057 242 I HN 0.093 nan 8.210 nan 0.000 0.413 243 Y N -1.264 119.126 120.300 0.149 0.000 2.490 243 Y HA -0.060 4.491 4.550 0.002 0.000 0.285 243 Y C 2.116 178.038 175.900 0.036 0.000 1.117 243 Y CA 0.432 58.624 58.100 0.155 0.000 1.262 243 Y CB -0.706 37.789 38.460 0.059 0.000 1.043 243 Y HN 0.063 nan 8.280 nan 0.000 0.553 244 Y N -0.598 119.781 120.300 0.130 0.000 2.314 244 Y HA -0.096 4.455 4.550 0.002 0.000 0.293 244 Y C 2.455 178.383 175.900 0.047 0.000 1.129 244 Y CA 0.853 59.007 58.100 0.090 0.000 1.201 244 Y CB -0.527 37.959 38.460 0.042 0.000 0.999 244 Y HN 0.092 nan 8.280 nan 0.000 0.541 245 A N -0.460 122.412 122.820 0.087 0.000 1.897 245 A HA -0.124 4.197 4.320 0.002 0.000 0.215 245 A C 1.896 179.467 177.584 -0.022 0.000 1.181 245 A CA 1.182 53.204 52.037 -0.025 0.000 0.620 245 A CB -1.121 17.779 19.000 -0.167 0.000 0.821 245 A HN 0.368 nan 8.150 nan 0.000 0.443 246 F N 0.265 120.143 119.950 -0.120 0.000 2.095 246 F HA -0.239 4.289 4.527 0.002 0.000 0.298 246 F C 2.673 178.489 175.800 0.027 0.000 1.104 246 F CA 1.975 59.903 58.000 -0.120 0.000 1.232 246 F CB -0.584 38.323 39.000 -0.155 0.000 0.987 246 F HN 0.387 nan 8.300 nan 0.000 0.475 247 Q N 0.335 120.283 119.800 0.247 0.000 2.096 247 Q HA -0.237 4.104 4.340 0.002 0.000 0.204 247 Q C 1.672 177.788 176.000 0.194 0.000 0.982 247 Q CA 2.074 57.999 55.803 0.203 0.000 0.850 247 Q CB -0.222 28.634 28.738 0.197 0.000 0.901 247 Q HN 0.318 nan 8.270 nan 0.000 0.422 248 D N -0.184 120.325 120.400 0.182 0.000 2.144 248 D HA -0.131 4.510 4.640 0.002 0.000 0.200 248 D C 2.032 178.422 176.300 0.151 0.000 0.978 248 D CA 0.785 54.876 54.000 0.152 0.000 0.833 248 D CB -0.079 40.795 40.800 0.124 0.000 0.961 248 D HN 0.202 nan 8.370 nan 0.000 0.470 249 R N 0.351 120.964 120.500 0.189 0.000 2.075 249 R HA 0.026 4.368 4.340 0.002 0.000 0.232 249 R C 2.577 179.018 176.300 0.235 0.000 1.126 249 R CA 0.337 56.581 56.100 0.241 0.000 0.963 249 R CB -0.736 29.798 30.300 0.390 0.000 0.858 249 R HN 0.308 nan 8.270 nan 0.000 0.435 250 I N 0.011 120.735 120.570 0.257 0.000 2.226 250 I HA -0.126 4.045 4.170 0.002 0.000 0.245 250 I C 0.861 177.044 176.117 0.109 0.000 1.100 250 I CA 1.243 62.650 61.300 0.177 0.000 1.374 250 I CB -0.341 37.750 38.000 0.152 0.000 1.057 250 I HN 0.324 nan 8.210 nan 0.000 0.413 251 G N 0.486 109.354 108.800 0.113 0.000 3.209 251 G HA2 -0.170 3.791 3.960 0.002 0.000 0.686 251 G HA3 -0.170 3.791 3.960 0.002 0.000 0.686 251 G C 0.529 175.476 174.900 0.078 0.000 1.065 251 G CA -0.156 44.998 45.100 0.090 0.000 0.812 251 G HN 0.240 nan 8.290 nan 0.000 0.573 252 T N -0.709 113.906 114.554 0.102 0.000 2.977 252 T HA -0.107 4.244 4.350 0.002 0.000 0.271 252 T C 1.644 176.376 174.700 0.054 0.000 1.105 252 T CA 1.959 64.126 62.100 0.112 0.000 1.116 252 T CB -0.059 68.913 68.868 0.175 0.000 0.878 252 T HN 0.685 nan 8.240 nan 0.000 0.509 253 D N 1.949 122.376 120.400 0.046 0.000 2.221 253 D HA -0.112 4.529 4.640 0.002 0.000 0.204 253 D C 1.694 177.993 176.300 -0.002 0.000 0.982 253 D CA 0.879 54.895 54.000 0.026 0.000 0.857 253 D CB -0.323 40.495 40.800 0.030 0.000 0.934 253 D HN 0.357 nan 8.370 nan 0.000 0.475 254 N N -0.511 118.180 118.700 -0.014 0.000 2.270 254 N HA 0.140 4.881 4.740 0.002 0.000 0.198 254 N C -0.437 175.007 175.510 -0.109 0.000 1.117 254 N CA 0.099 53.125 53.050 -0.040 0.000 0.845 254 N CB 1.219 39.698 38.487 -0.013 0.000 0.980 254 N HN 0.301 nan 8.380 nan 0.000 0.486 255 I N 1.061 121.534 120.570 -0.162 0.000 2.439 255 I HA 0.224 4.395 4.170 0.002 0.000 0.285 255 I C -0.614 175.260 176.117 -0.405 0.000 1.021 255 I CA -0.796 60.289 61.300 -0.358 0.000 1.091 255 I CB 2.442 40.132 38.000 -0.517 0.000 1.242 255 I HN -0.371 nan 8.210 nan 0.000 0.439 256 V N 6.750 126.426 119.914 -0.397 0.000 2.334 256 V HA 0.315 4.436 4.120 0.002 0.000 0.267 256 V C 0.016 175.885 176.094 -0.374 0.000 1.040 256 V CA -0.312 61.817 62.300 -0.286 0.000 0.866 256 V CB 0.079 31.771 31.823 -0.219 0.000 1.019 256 V HN 0.362 nan 8.190 nan 0.000 0.468 257 F N 1.914 121.827 119.950 -0.061 0.000 2.378 257 F HA 0.590 5.118 4.527 0.002 0.000 0.319 257 F C 1.558 177.326 175.800 -0.053 0.000 1.155 257 F CA 0.534 58.492 58.000 -0.070 0.000 1.157 257 F CB 0.666 39.640 39.000 -0.042 0.000 1.252 257 F HN 0.681 nan 8.300 nan 0.000 0.550 258 G N 0.864 109.754 108.800 0.150 0.000 2.321 258 G HA2 -0.064 3.898 3.960 0.002 0.000 0.287 258 G HA3 -0.064 3.898 3.960 0.002 0.000 0.287 258 G C -0.228 174.693 174.900 0.035 0.000 1.018 258 G CA 0.179 45.316 45.100 0.062 0.000 0.855 258 G HN 1.017 nan 8.290 nan 0.000 0.507 259 A N -0.012 122.788 122.820 -0.034 0.000 2.273 259 A HA 0.691 5.013 4.320 0.002 0.000 0.320 259 A C 0.204 177.744 177.584 -0.074 0.000 1.358 259 A CA -0.135 51.897 52.037 -0.008 0.000 0.910 259 A CB 0.663 19.519 19.000 -0.239 0.000 1.159 259 A HN 0.515 nan 8.150 nan 0.000 0.526 260 E N 3.476 123.694 120.200 0.030 0.000 2.035 260 E HA 0.402 4.754 4.350 0.002 0.000 0.271 260 E C -0.826 175.823 176.600 0.083 0.000 0.953 260 E CA -0.449 55.949 56.400 -0.004 0.000 0.777 260 E CB 0.739 30.473 29.700 0.057 0.000 1.104 260 E HN 0.449 nan 8.360 nan 0.000 0.408 261 V N 4.393 124.329 119.914 0.035 0.000 2.599 261 V HA -0.031 4.091 4.120 0.002 0.000 0.300 261 V C 1.403 177.543 176.094 0.077 0.000 1.034 261 V CA 1.195 63.540 62.300 0.075 0.000 1.115 261 V CB 0.931 32.763 31.823 0.015 0.000 0.934 261 V HN 0.910 nan 8.190 nan 0.000 0.485 262 T N -0.419 114.187 114.554 0.086 0.000 2.975 262 T HA 0.265 4.616 4.350 0.002 0.000 0.261 262 T C 0.454 175.185 174.700 0.052 0.000 0.984 262 T CA 0.366 62.504 62.100 0.063 0.000 0.911 262 T CB 0.505 69.406 68.868 0.055 0.000 1.127 262 T HN 0.595 nan 8.240 nan 0.000 0.514 263 S N 0.446 116.181 115.700 0.058 0.000 2.533 263 S HA 0.691 5.162 4.470 0.002 0.000 0.271 263 S C -1.719 172.911 174.600 0.050 0.000 1.143 263 S CA -0.808 57.420 58.200 0.048 0.000 0.891 263 S CB 1.721 64.944 63.200 0.037 0.000 1.105 263 S HN 0.492 nan 8.310 nan 0.000 0.468 264 M N 4.644 124.270 119.600 0.042 0.000 2.182 264 M HA 0.514 4.996 4.480 0.002 0.000 0.266 264 M C -2.181 174.135 176.300 0.026 0.000 0.989 264 M CA -0.259 55.062 55.300 0.034 0.000 1.003 264 M CB 1.068 33.691 32.600 0.038 0.000 1.812 264 M HN 0.630 nan 8.290 nan 0.000 0.472 265 K N 3.325 123.734 120.400 0.015 0.000 2.468 265 K HA 0.414 4.736 4.320 0.002 0.000 0.252 265 K C -1.182 175.415 176.600 -0.006 0.000 0.932 265 K CA -0.807 55.485 56.287 0.007 0.000 0.794 265 K CB 2.126 34.632 32.500 0.010 0.000 1.241 265 K HN 0.667 nan 8.250 nan 0.000 0.428 266 N N 1.405 120.097 118.700 -0.014 0.000 2.447 266 N HA 0.100 4.842 4.740 0.002 0.000 0.263 266 N C -0.401 175.096 175.510 -0.022 0.000 1.226 266 N CA -0.055 52.978 53.050 -0.027 0.000 0.906 266 N CB 0.592 39.060 38.487 -0.032 0.000 1.060 266 N HN 0.309 nan 8.380 nan 0.000 0.468 267 V N -0.540 119.357 119.914 -0.028 0.000 3.155 267 V HA 0.455 4.576 4.120 0.002 0.000 0.313 267 V C 0.996 177.071 176.094 -0.033 0.000 1.162 267 V CA -0.758 61.527 62.300 -0.024 0.000 1.048 267 V CB 1.590 33.402 31.823 -0.017 0.000 1.092 267 V HN 0.577 nan 8.190 nan 0.000 0.447 268 S N 1.142 116.827 115.700 -0.026 0.000 2.374 268 S HA -0.159 4.313 4.470 0.002 0.000 0.227 268 S C 1.481 176.059 174.600 -0.037 0.000 1.037 268 S CA 2.031 60.214 58.200 -0.028 0.000 1.024 268 S CB -0.386 62.801 63.200 -0.020 0.000 0.861 268 S HN 1.010 nan 8.310 nan 0.000 0.456 269 E N 0.784 120.963 120.200 -0.036 0.000 2.479 269 E HA 0.320 4.671 4.350 0.002 0.000 0.193 269 E C 1.068 177.630 176.600 -0.063 0.000 1.049 269 E CA 0.674 57.049 56.400 -0.041 0.000 0.870 269 E CB 0.171 29.855 29.700 -0.027 0.000 0.944 269 E HN 0.473 nan 8.360 nan 0.000 0.492 270 G N 0.161 108.914 108.800 -0.078 0.000 1.930 270 G HA2 -0.028 3.933 3.960 0.002 0.000 0.054 270 G HA3 -0.028 3.933 3.960 0.002 0.000 0.054 270 G C -1.221 173.633 174.900 -0.077 0.000 0.902 270 G CA -0.210 44.820 45.100 -0.116 0.000 1.168 270 G HN 0.127 nan 8.290 nan 0.000 0.383 271 V N 1.178 121.065 119.914 -0.046 0.000 2.623 271 V HA 0.695 4.816 4.120 0.002 0.000 0.304 271 V C -0.407 175.686 176.094 -0.001 0.000 1.054 271 V CA -0.383 61.904 62.300 -0.021 0.000 0.882 271 V CB 1.638 33.454 31.823 -0.011 0.000 1.002 271 V HN 0.795 nan 8.190 nan 0.000 0.424 272 T N 4.051 118.607 114.554 0.005 0.000 2.794 272 T HA 0.657 5.008 4.350 0.002 0.000 0.280 272 T C -0.486 174.234 174.700 0.033 0.000 0.987 272 T CA -0.382 61.730 62.100 0.020 0.000 0.993 272 T CB 1.576 70.452 68.868 0.014 0.000 0.939 272 T HN 0.398 nan 8.240 nan 0.000 0.449 273 V N 4.040 123.990 119.914 0.059 0.000 2.443 273 V HA 0.365 4.487 4.120 0.002 0.000 0.293 273 V C -0.155 176.030 176.094 0.152 0.000 1.021 273 V CA -0.914 61.438 62.300 0.085 0.000 0.848 273 V CB 1.706 33.570 31.823 0.067 0.000 0.998 273 V HN 0.853 nan 8.190 nan 0.000 0.424 274 E N 4.489 124.762 120.200 0.120 0.000 2.231 274 E HA 0.683 5.035 4.350 0.002 0.000 0.277 274 E C -1.421 175.288 176.600 0.183 0.000 0.999 274 E CA -0.566 55.892 56.400 0.097 0.000 0.827 274 E CB 2.082 31.797 29.700 0.025 0.000 1.101 274 E HN 0.747 nan 8.360 nan 0.000 0.393 275 Y N -2.080 118.212 120.300 -0.012 0.000 2.581 275 Y HA 0.464 5.015 4.550 0.002 0.000 0.337 275 Y C -1.037 174.856 175.900 -0.012 0.000 1.108 275 Y CA -1.202 56.888 58.100 -0.016 0.000 1.033 275 Y CB 1.117 39.558 38.460 -0.032 0.000 1.318 275 Y HN 0.175 nan 8.280 nan 0.000 0.459 276 T N 2.685 117.298 114.554 0.099 0.000 2.767 276 T HA 0.807 5.159 4.350 0.002 0.000 0.284 276 T C -0.617 174.155 174.700 0.119 0.000 0.973 276 T CA -0.185 61.928 62.100 0.023 0.000 0.996 276 T CB 0.867 69.753 68.868 0.030 0.000 0.927 276 T HN 0.990 nan 8.240 nan 0.000 0.456 277 A N 1.805 124.663 122.820 0.063 0.000 2.437 277 A HA 0.731 5.053 4.320 0.002 0.000 0.293 277 A C 0.776 178.393 177.584 0.056 0.000 1.038 277 A CA -0.252 51.860 52.037 0.124 0.000 0.708 277 A CB 0.763 19.936 19.000 0.289 0.000 1.251 277 A HN 1.446 nan 8.150 nan 0.000 0.409 278 G N 0.928 109.763 108.800 0.058 0.000 2.221 278 G HA2 0.170 4.131 3.960 0.002 0.000 0.265 278 G HA3 0.170 4.131 3.960 0.002 0.000 0.265 278 G C 1.706 176.619 174.900 0.021 0.000 1.041 278 G CA 1.444 46.568 45.100 0.039 0.000 0.807 278 G HN 2.920 nan 8.290 nan 0.000 0.502 279 G N -2.309 106.503 108.800 0.019 0.000 2.234 279 G HA2 -0.082 3.880 3.960 0.002 0.000 0.260 279 G HA3 -0.082 3.880 3.960 0.002 0.000 0.260 279 G C 0.542 175.436 174.900 -0.009 0.000 0.987 279 G CA 0.811 45.916 45.100 0.009 0.000 0.625 279 G HN 1.837 nan 8.290 nan 0.000 0.532 280 S N 1.169 116.854 115.700 -0.026 0.000 2.565 280 S HA 0.604 5.076 4.470 0.002 0.000 0.290 280 S C 0.067 174.606 174.600 -0.102 0.000 1.150 280 S CA -0.817 57.349 58.200 -0.056 0.000 1.058 280 S CB 1.633 64.795 63.200 -0.063 0.000 1.032 280 S HN 0.304 nan 8.310 nan 0.000 0.510 281 K N 2.749 123.085 120.400 -0.107 0.000 2.349 281 K HA 0.287 4.609 4.320 0.002 0.000 0.289 281 K C -0.324 176.136 176.600 -0.234 0.000 1.064 281 K CA 0.071 56.267 56.287 -0.151 0.000 0.947 281 K CB 0.525 32.968 32.500 -0.094 0.000 1.007 281 K HN 0.486 nan 8.250 nan 0.000 0.478 282 K N 0.673 120.808 120.400 -0.441 0.000 2.340 282 K HA 0.382 4.704 4.320 0.002 0.000 0.244 282 K C -0.560 175.759 176.600 -0.469 0.000 0.973 282 K CA -0.669 55.281 56.287 -0.561 0.000 0.828 282 K CB 2.093 34.027 32.500 -0.942 0.000 1.226 282 K HN 0.402 nan 8.250 nan 0.000 0.437 283 S N 1.427 116.995 115.700 -0.219 0.000 2.541 283 S HA 0.645 5.117 4.470 0.002 0.000 0.280 283 S C -1.524 173.124 174.600 0.080 0.000 1.112 283 S CA -0.767 57.414 58.200 -0.033 0.000 0.925 283 S CB 0.779 63.964 63.200 -0.026 0.000 1.067 283 S HN 0.577 nan 8.310 nan 0.000 0.479 284 I N 3.049 123.710 120.570 0.152 0.000 2.619 284 I HA 0.547 4.718 4.170 0.002 0.000 0.292 284 I C -1.183 174.977 176.117 0.071 0.000 1.100 284 I CA -0.178 61.197 61.300 0.124 0.000 1.043 284 I CB 2.290 40.389 38.000 0.166 0.000 1.239 284 I HN 0.604 nan 8.210 nan 0.000 0.420 285 T N 6.314 120.894 114.554 0.045 0.000 2.829 285 T HA 0.837 5.189 4.350 0.002 0.000 0.280 285 T C -0.630 174.086 174.700 0.026 0.000 0.999 285 T CA -0.482 61.634 62.100 0.026 0.000 0.983 285 T CB 1.610 70.486 68.868 0.013 0.000 0.968 285 T HN 0.707 nan 8.240 nan 0.000 0.446 286 A N 1.729 124.563 122.820 0.024 0.000 2.566 286 A HA 0.660 4.982 4.320 0.002 0.000 0.292 286 A C 0.462 178.058 177.584 0.020 0.000 1.112 286 A CA -0.710 51.351 52.037 0.040 0.000 0.707 286 A CB 1.003 20.040 19.000 0.062 0.000 1.302 286 A HN 0.664 nan 8.150 nan 0.000 0.409 287 D N -0.538 119.892 120.400 0.050 0.000 2.149 287 D HA -0.043 4.599 4.640 0.002 0.000 0.198 287 D C -0.358 175.767 176.300 -0.291 0.000 0.990 287 D CA 2.331 56.294 54.000 -0.062 0.000 0.839 287 D CB -0.115 40.759 40.800 0.123 0.000 0.948 287 D HN 0.501 nan 8.370 nan 0.000 0.460 288 Y N -1.413 118.926 120.300 0.066 0.000 2.588 288 Y HA 0.562 5.113 4.550 0.002 0.000 0.343 288 Y C -0.444 175.471 175.900 0.025 0.000 1.065 288 Y CA -1.283 56.854 58.100 0.061 0.000 1.038 288 Y CB 2.101 40.584 38.460 0.038 0.000 1.297 288 Y HN -0.208 nan 8.280 nan 0.000 0.467 289 A N 2.346 125.284 122.820 0.198 0.000 2.371 289 A HA 0.827 5.149 4.320 0.002 0.000 0.311 289 A C -1.438 176.188 177.584 0.070 0.000 1.068 289 A CA -0.654 51.431 52.037 0.081 0.000 0.744 289 A CB 0.737 19.750 19.000 0.021 0.000 1.239 289 A HN 0.687 nan 8.150 nan 0.000 0.435 290 I N 2.003 122.577 120.570 0.006 0.000 2.359 290 I HA 0.221 4.392 4.170 0.002 0.000 0.284 290 I C -0.279 175.832 176.117 -0.010 0.000 1.018 290 I CA -0.323 60.972 61.300 -0.008 0.000 1.173 290 I CB 1.262 39.228 38.000 -0.057 0.000 1.326 290 I HN 0.634 nan 8.210 nan 0.000 0.462 291 C N 5.716 125.015 119.300 -0.001 0.000 2.281 291 C HA 0.329 4.791 4.460 0.002 0.000 0.336 291 C C 1.679 176.774 174.990 0.175 0.000 1.217 291 C CA -0.129 58.933 59.018 0.073 0.000 1.730 291 C CB -0.616 27.184 27.740 0.099 0.000 2.338 291 C HN 0.908 nan 8.230 nan 0.000 0.521 292 T N 3.364 117.978 114.554 0.101 0.000 3.092 292 T HA 0.282 4.633 4.350 0.002 0.000 0.258 292 T C 0.470 175.224 174.700 0.090 0.000 1.031 292 T CA -0.140 62.029 62.100 0.115 0.000 0.925 292 T CB -0.332 68.555 68.868 0.032 0.000 1.036 292 T HN 0.642 nan 8.240 nan 0.000 0.544 293 I N 3.156 123.765 120.570 0.065 0.000 2.683 293 I HA 0.179 4.350 4.170 0.002 0.000 0.286 293 I C -2.080 174.008 176.117 -0.048 0.000 1.175 293 I CA -2.056 59.248 61.300 0.006 0.000 1.429 293 I CB 0.318 38.321 38.000 0.005 0.000 1.371 293 I HN 0.034 nan 8.210 nan 0.000 0.569 294 P HA -0.056 nan 4.420 nan 0.000 0.263 294 P C -1.806 175.260 177.300 -0.389 0.000 1.175 294 P CA -0.770 62.159 63.100 -0.284 0.000 0.761 294 P CB -0.011 31.541 31.700 -0.246 0.000 0.794 295 P HA -0.232 nan 4.420 nan 0.000 0.218 295 P C 1.198 178.388 177.300 -0.183 0.000 1.148 295 P CA 1.797 64.722 63.100 -0.291 0.000 0.822 295 P CB -0.460 31.031 31.700 -0.348 0.000 0.784 296 H N -0.795 118.165 119.070 -0.183 0.000 2.524 296 H HA 0.103 4.661 4.556 0.002 0.000 0.282 296 H C 1.755 177.041 175.328 -0.069 0.000 1.016 296 H CA 0.487 56.464 56.048 -0.118 0.000 1.270 296 H CB -0.997 28.694 29.762 -0.118 0.000 1.394 296 H HN 0.200 nan 8.280 nan 0.000 0.568 297 L N 0.436 121.386 121.223 -0.454 0.000 2.513 297 L HA 0.042 4.383 4.340 0.002 0.000 0.222 297 L C 2.434 179.237 176.870 -0.111 0.000 1.096 297 L CA -0.007 54.675 54.840 -0.263 0.000 0.857 297 L CB 0.201 42.078 42.059 -0.304 0.000 1.026 297 L HN 0.029 nan 8.230 nan 0.000 0.469 298 V N 0.652 120.509 119.914 -0.096 0.000 2.427 298 V HA -0.178 3.944 4.120 0.002 0.000 0.248 298 V C 2.653 178.756 176.094 0.015 0.000 1.051 298 V CA 2.044 64.341 62.300 -0.005 0.000 1.048 298 V CB -1.111 30.730 31.823 0.029 0.000 0.666 298 V HN 0.561 nan 8.190 nan 0.000 0.456 299 G N 0.004 108.802 108.800 -0.003 0.000 2.462 299 G HA2 -0.255 3.707 3.960 0.002 0.000 0.220 299 G HA3 -0.255 3.707 3.960 0.002 0.000 0.220 299 G C 1.708 176.618 174.900 0.016 0.000 1.121 299 G CA 0.616 45.723 45.100 0.013 0.000 0.758 299 G HN 0.470 nan 8.290 nan 0.000 0.559 300 R N -0.460 120.045 120.500 0.008 0.000 2.189 300 R HA 0.136 4.478 4.340 0.002 0.000 0.223 300 R C 0.763 177.077 176.300 0.023 0.000 1.092 300 R CA -0.101 56.007 56.100 0.013 0.000 0.989 300 R CB -0.320 29.984 30.300 0.007 0.000 0.876 300 R HN 0.307 nan 8.270 nan 0.000 0.457 301 L N 1.770 123.011 121.223 0.030 0.000 2.473 301 L HA 0.012 4.354 4.340 0.002 0.000 0.268 301 L C 0.479 177.371 176.870 0.037 0.000 1.215 301 L CA -0.009 54.855 54.840 0.039 0.000 0.823 301 L CB 0.277 42.365 42.059 0.049 0.000 1.099 301 L HN 0.091 nan 8.230 nan 0.000 0.483 302 Q N 3.326 123.147 119.800 0.035 0.000 2.304 302 Q HA 0.223 4.564 4.340 0.002 0.000 0.260 302 Q C -0.616 175.406 176.000 0.037 0.000 0.965 302 Q CA -0.023 55.799 55.803 0.032 0.000 0.898 302 Q CB 0.672 29.426 28.738 0.026 0.000 1.196 302 Q HN 0.637 nan 8.270 nan 0.000 0.402 303 N N 0.868 119.590 118.700 0.036 0.000 3.020 303 N HA 0.194 4.935 4.740 0.002 0.000 0.248 303 N C -1.268 174.263 175.510 0.035 0.000 1.480 303 N CA -0.764 52.311 53.050 0.042 0.000 0.874 303 N CB 0.922 39.445 38.487 0.061 0.000 1.433 303 N HN 0.496 nan 8.380 nan 0.000 0.530 304 N N 0.226 118.946 118.700 0.033 0.000 2.553 304 N HA 0.248 4.990 4.740 0.002 0.000 0.298 304 N C -0.930 174.600 175.510 0.035 0.000 1.596 304 N CA -0.388 52.679 53.050 0.028 0.000 0.910 304 N CB 0.007 38.503 38.487 0.016 0.000 1.336 304 N HN 0.459 nan 8.380 nan 0.000 0.497 305 L N 0.264 121.519 121.223 0.055 0.000 2.397 305 L HA 0.438 4.779 4.340 0.002 0.000 0.271 305 L C -1.841 175.064 176.870 0.059 0.000 1.148 305 L CA -1.761 53.124 54.840 0.075 0.000 0.825 305 L CB 0.343 42.478 42.059 0.126 0.000 1.117 305 L HN -0.015 nan 8.230 nan 0.000 0.456 306 P HA 0.043 nan 4.420 nan 0.000 0.271 306 P C 0.774 178.102 177.300 0.046 0.000 1.218 306 P CA -0.161 62.965 63.100 0.043 0.000 0.780 306 P CB 0.831 32.554 31.700 0.039 0.000 0.901 307 G N 2.563 111.384 108.800 0.036 0.000 2.505 307 G HA2 -0.304 3.658 3.960 0.002 0.000 0.220 307 G HA3 -0.304 3.658 3.960 0.002 0.000 0.220 307 G C 1.030 175.952 174.900 0.038 0.000 1.145 307 G CA 1.131 46.251 45.100 0.034 0.000 0.761 307 G HN 0.635 nan 8.290 nan 0.000 0.571 308 D N 0.423 120.846 120.400 0.038 0.000 2.269 308 D HA -0.050 4.592 4.640 0.002 0.000 0.208 308 D C 2.359 178.689 176.300 0.049 0.000 0.963 308 D CA 0.809 54.834 54.000 0.041 0.000 0.864 308 D CB -0.543 40.278 40.800 0.036 0.000 0.936 308 D HN 0.288 nan 8.370 nan 0.000 0.505 309 V N 0.822 120.771 119.914 0.057 0.000 2.407 309 V HA -0.123 3.999 4.120 0.002 0.000 0.245 309 V C 2.779 178.898 176.094 0.041 0.000 1.041 309 V CA 0.870 63.210 62.300 0.066 0.000 1.040 309 V CB -0.464 31.430 31.823 0.120 0.000 0.671 309 V HN 0.174 nan 8.190 nan 0.000 0.455 310 L N -0.199 121.052 121.223 0.047 0.000 2.083 310 L HA -0.155 4.187 4.340 0.002 0.000 0.209 310 L C 2.591 179.479 176.870 0.030 0.000 1.083 310 L CA 1.759 56.619 54.840 0.034 0.000 0.752 310 L CB -0.934 41.149 42.059 0.039 0.000 0.899 310 L HN 0.352 nan 8.230 nan 0.000 0.433 311 T N -0.157 114.420 114.554 0.039 0.000 2.777 311 T HA -0.107 4.244 4.350 0.002 0.000 0.266 311 T C 2.065 176.804 174.700 0.066 0.000 1.040 311 T CA 1.188 63.315 62.100 0.046 0.000 1.141 311 T CB -0.177 68.719 68.868 0.046 0.000 0.868 311 T HN 0.429 nan 8.240 nan 0.000 0.444 312 A N 1.489 124.354 122.820 0.076 0.000 1.883 312 A HA -0.038 4.283 4.320 0.002 0.000 0.217 312 A C 2.274 179.954 177.584 0.160 0.000 1.186 312 A CA 1.318 53.432 52.037 0.129 0.000 0.624 312 A CB -0.984 18.080 19.000 0.105 0.000 0.822 312 A HN 0.480 nan 8.150 nan 0.000 0.444 313 L N -0.855 120.398 121.223 0.051 0.000 2.127 313 L HA -0.222 4.120 4.340 0.002 0.000 0.211 313 L C 2.400 179.257 176.870 -0.022 0.000 1.089 313 L CA 1.718 56.549 54.840 -0.016 0.000 0.757 313 L CB -0.357 41.647 42.059 -0.092 0.000 0.899 313 L HN 0.362 nan 8.230 nan 0.000 0.434 314 K N -0.269 120.138 120.400 0.012 0.000 2.365 314 K HA 0.003 4.324 4.320 0.002 0.000 0.199 314 K C 1.990 178.590 176.600 0.000 0.000 1.045 314 K CA 0.809 57.097 56.287 0.002 0.000 0.962 314 K CB -0.051 32.460 32.500 0.019 0.000 0.759 314 K HN 0.262 nan 8.250 nan 0.000 0.469 315 A N 1.182 124.038 122.820 0.060 0.000 2.167 315 A HA 0.133 4.455 4.320 0.002 0.000 0.214 315 A C 1.231 178.792 177.584 -0.038 0.000 1.151 315 A CA 0.502 52.607 52.037 0.114 0.000 0.735 315 A CB -0.015 19.160 19.000 0.291 0.000 0.802 315 A HN 0.204 nan 8.150 nan 0.000 0.467 316 A N 1.549 124.139 122.820 -0.382 0.000 2.922 316 A HA 0.432 4.753 4.320 0.002 0.000 0.298 316 A C -0.075 177.251 177.584 -0.429 0.000 1.588 316 A CA -0.569 50.951 52.037 -0.861 0.000 1.288 316 A CB -0.237 18.022 19.000 -1.234 0.000 1.130 316 A HN 0.179 nan 8.150 nan 0.000 0.557 317 K N 2.685 122.916 120.400 -0.281 0.000 2.382 317 K HA 0.266 4.587 4.320 0.002 0.000 0.275 317 K C -2.609 173.842 176.600 -0.247 0.000 1.009 317 K CA -1.909 54.259 56.287 -0.198 0.000 0.970 317 K CB 0.395 32.832 32.500 -0.105 0.000 0.934 317 K HN 0.381 nan 8.250 nan 0.000 0.479 318 P HA 0.122 nan 4.420 nan 0.000 0.276 318 P C -0.542 176.591 177.300 -0.277 0.000 1.252 318 P CA -0.411 62.437 63.100 -0.420 0.000 0.802 318 P CB 0.943 32.242 31.700 -0.668 0.000 1.035 319 S N -0.607 114.901 115.700 -0.319 0.000 2.588 319 S HA 0.584 5.055 4.470 0.002 0.000 0.275 319 S C -0.697 173.694 174.600 -0.350 0.000 1.130 319 S CA -0.690 57.321 58.200 -0.315 0.000 0.855 319 S CB 0.978 63.942 63.200 -0.393 0.000 1.116 319 S HN 0.283 nan 8.310 nan 0.000 0.472 320 S N 1.528 117.082 115.700 -0.243 0.000 2.525 320 S HA 0.813 5.285 4.470 0.002 0.000 0.278 320 S C -0.335 174.153 174.600 -0.186 0.000 1.234 320 S CA -0.637 57.474 58.200 -0.150 0.000 1.058 320 S CB 1.125 64.297 63.200 -0.047 0.000 0.983 320 S HN 0.909 nan 8.310 nan 0.000 0.495 321 S N 0.923 116.589 115.700 -0.057 0.000 2.565 321 S HA 0.845 5.316 4.470 0.002 0.000 0.269 321 S C -0.699 174.119 174.600 0.363 0.000 1.153 321 S CA -0.264 58.008 58.200 0.119 0.000 0.835 321 S CB 1.476 64.657 63.200 -0.031 0.000 1.122 321 S HN 1.167 nan 8.310 nan 0.000 0.462 322 G N 1.895 110.962 108.800 0.446 0.000 2.576 322 G HA2 0.637 4.599 3.960 0.002 0.000 0.290 322 G HA3 0.637 4.599 3.960 0.002 0.000 0.290 322 G C -2.297 172.896 174.900 0.488 0.000 1.442 322 G CA -0.720 44.624 45.100 0.407 0.000 0.792 322 G HN 0.690 nan 8.290 nan 0.000 0.491 323 K N -0.855 119.722 120.400 0.294 0.000 2.509 323 K HA 0.749 5.070 4.320 0.002 0.000 0.266 323 K C -1.665 174.689 176.600 -0.411 0.000 0.987 323 K CA -0.844 55.468 56.287 0.041 0.000 0.868 323 K CB 3.181 35.781 32.500 0.167 0.000 1.421 323 K HN 0.464 nan 8.250 nan 0.000 0.444 324 L N 0.110 120.797 121.223 -0.894 0.000 2.493 324 L HA 0.626 4.968 4.340 0.002 0.000 0.265 324 L C -1.120 175.320 176.870 -0.716 0.000 0.954 324 L CA -0.307 54.082 54.840 -0.752 0.000 0.844 324 L CB 2.053 43.468 42.059 -1.074 0.000 1.302 324 L HN 0.802 nan 8.230 nan 0.000 0.405 325 G N 5.040 113.438 108.800 -0.670 0.000 2.416 325 G HA2 0.686 4.647 3.960 0.002 0.000 0.329 325 G HA3 0.686 4.647 3.960 0.002 0.000 0.329 325 G C -1.194 173.602 174.900 -0.173 0.000 1.173 325 G CA -0.521 44.159 45.100 -0.701 0.000 0.929 325 G HN 0.525 nan 8.290 nan 0.000 0.475 326 I N 1.153 121.569 120.570 -0.257 0.000 2.410 326 I HA 0.238 4.410 4.170 0.002 0.000 0.286 326 I C 0.067 175.990 176.117 -0.324 0.000 1.009 326 I CA -0.605 60.551 61.300 -0.241 0.000 1.111 326 I CB 2.242 39.986 38.000 -0.427 0.000 1.262 326 I HN 0.506 nan 8.210 nan 0.000 0.443 327 E N 6.126 126.209 120.200 -0.195 0.000 2.257 327 E HA 0.187 4.538 4.350 0.002 0.000 0.278 327 E C -1.535 174.925 176.600 -0.233 0.000 1.049 327 E CA -0.241 56.022 56.400 -0.228 0.000 0.876 327 E CB 0.619 30.252 29.700 -0.112 0.000 1.035 327 E HN 0.363 nan 8.360 nan 0.000 0.419 328 Y N 1.780 122.065 120.300 -0.024 0.000 2.361 328 Y HA 0.093 4.645 4.550 0.003 0.000 0.332 328 Y C 1.312 177.217 175.900 0.007 0.000 1.101 328 Y CA -0.399 57.748 58.100 0.078 0.000 1.137 328 Y CB 2.034 40.664 38.460 0.282 0.000 1.207 328 Y HN 0.599 nan 8.280 nan 0.000 0.463 329 S N 1.846 117.638 115.700 0.154 0.000 2.634 329 S HA 0.248 4.720 4.470 0.002 0.000 0.221 329 S C 0.342 174.954 174.600 0.020 0.000 0.952 329 S CA -0.354 57.867 58.200 0.035 0.000 0.930 329 S CB -0.089 63.123 63.200 0.020 0.000 0.780 329 S HN 0.692 nan 8.310 nan 0.000 0.498 330 R N 0.683 121.221 120.500 0.064 0.000 2.522 330 R HA 0.357 4.699 4.340 0.002 0.000 0.283 330 R C -1.236 174.905 176.300 -0.265 0.000 1.074 330 R CA -0.569 55.504 56.100 -0.044 0.000 0.925 330 R CB 1.067 31.400 30.300 0.054 0.000 1.205 330 R HN 0.142 nan 8.270 nan 0.000 0.436 331 R N 5.190 125.321 120.500 -0.615 0.000 4.496 331 R HA 0.071 4.413 4.340 0.002 0.000 0.211 331 R C 0.936 176.376 176.300 -1.434 0.000 1.738 331 R CA -0.192 54.962 56.100 -1.576 0.000 1.528 331 R CB 0.052 29.561 30.300 -1.318 0.000 1.414 331 R HN 0.659 nan 8.270 nan 0.000 0.812 332 W N 0.677 121.482 121.300 -0.826 0.000 2.364 332 W HA -0.225 4.436 4.660 0.002 0.000 0.281 332 W C 0.638 176.936 176.519 -0.367 0.000 1.219 332 W CA 0.508 57.603 57.345 -0.415 0.000 1.220 332 W CB -0.928 28.417 29.460 -0.192 0.000 1.127 332 W HN 0.481 nan 8.180 nan 0.000 0.556 333 W N 1.557 122.397 121.300 -0.766 0.000 2.388 333 W HA 0.050 4.711 4.660 0.002 0.000 0.294 333 W C 1.822 178.004 176.519 -0.560 0.000 1.212 333 W CA 1.583 58.439 57.345 -0.815 0.000 1.271 333 W CB -1.235 27.315 29.460 -1.517 0.000 1.126 333 W HN -0.113 nan 8.180 nan 0.000 0.535 334 E N 0.551 120.159 120.200 -0.987 0.000 2.076 334 E HA -0.143 4.208 4.350 0.002 0.000 0.190 334 E C 2.392 178.726 176.600 -0.442 0.000 0.979 334 E CA 1.960 57.831 56.400 -0.882 0.000 0.807 334 E CB -0.306 28.638 29.700 -1.260 0.000 0.761 334 E HN 0.403 nan 8.360 nan 0.000 0.454 335 T N -1.083 113.243 114.554 -0.381 0.000 2.896 335 T HA -0.035 4.317 4.350 0.002 0.000 0.263 335 T C 1.669 176.332 174.700 -0.061 0.000 1.050 335 T CA 0.910 62.904 62.100 -0.176 0.000 1.140 335 T CB -0.020 68.749 68.868 -0.165 0.000 0.877 335 T HN 0.070 nan 8.240 nan 0.000 0.457 336 E N 0.692 120.882 120.200 -0.018 0.000 2.175 336 E HA 0.048 4.400 4.350 0.002 0.000 0.195 336 E C 1.373 178.033 176.600 0.101 0.000 0.934 336 E CA 0.519 56.958 56.400 0.066 0.000 0.870 336 E CB 0.293 30.068 29.700 0.125 0.000 0.838 336 E HN 0.388 nan 8.360 nan 0.000 0.474 337 D N 0.408 120.873 120.400 0.108 0.000 2.339 337 D HA 0.040 4.681 4.640 0.002 0.000 0.217 337 D C -0.004 176.348 176.300 0.087 0.000 1.050 337 D CA 0.115 54.203 54.000 0.147 0.000 0.856 337 D CB 0.399 41.307 40.800 0.179 0.000 0.922 337 D HN -0.052 nan 8.370 nan 0.000 0.518 338 R N 0.237 120.758 120.500 0.034 0.000 3.516 338 R HA -0.193 4.148 4.340 0.002 0.000 0.271 338 R C -0.304 176.064 176.300 0.114 0.000 1.098 338 R CA 0.338 56.500 56.100 0.103 0.000 0.732 338 R CB -2.925 27.457 30.300 0.136 0.000 1.152 338 R HN 0.339 nan 8.270 nan 0.000 0.455 339 I N 0.838 121.369 120.570 -0.065 0.000 2.321 339 I HA 0.228 4.400 4.170 0.002 0.000 0.291 339 I C 0.143 176.199 176.117 -0.102 0.000 0.998 339 I CA -0.493 60.742 61.300 -0.108 0.000 1.227 339 I CB 0.754 38.477 38.000 -0.462 0.000 1.368 339 I HN -0.033 nan 8.210 nan 0.000 0.466 340 Y N 4.920 125.203 120.300 -0.027 0.000 2.426 340 Y HA 0.540 5.092 4.550 0.003 0.000 0.325 340 Y C 0.827 176.804 175.900 0.128 0.000 0.989 340 Y CA -0.441 57.699 58.100 0.066 0.000 1.284 340 Y CB 1.559 39.929 38.460 -0.150 0.000 1.104 340 Y HN 0.842 nan 8.280 nan 0.000 0.481 341 G N 1.573 110.575 108.800 0.336 0.000 2.804 341 G HA2 0.263 4.224 3.960 0.002 0.000 0.230 341 G HA3 0.263 4.224 3.960 0.002 0.000 0.230 341 G C 0.147 175.137 174.900 0.150 0.000 1.386 341 G CA -0.164 45.072 45.100 0.226 0.000 0.875 341 G HN 1.648 nan 8.290 nan 0.000 0.557 342 G N -1.929 106.916 108.800 0.075 0.000 2.760 342 G HA2 0.503 4.464 3.960 0.002 0.000 0.246 342 G HA3 0.503 4.464 3.960 0.002 0.000 0.246 342 G C 0.080 175.098 174.900 0.197 0.000 1.359 342 G CA 0.860 46.020 45.100 0.101 0.000 0.861 342 G HN 2.897 nan 8.290 nan 0.000 0.541 343 A N -0.512 122.424 122.820 0.194 0.000 2.422 343 A HA 0.882 5.203 4.320 0.002 0.000 0.302 343 A C 0.154 177.917 177.584 0.299 0.000 1.041 343 A CA 0.649 52.801 52.037 0.192 0.000 0.708 343 A CB 1.659 20.728 19.000 0.116 0.000 1.257 343 A HN 1.873 nan 8.150 nan 0.000 0.414 344 S N 0.883 116.781 115.700 0.331 0.000 2.601 344 S HA 0.442 4.913 4.470 0.002 0.000 0.271 344 S C 0.059 174.791 174.600 0.221 0.000 1.305 344 S CA -0.252 58.159 58.200 0.351 0.000 1.022 344 S CB 0.688 64.152 63.200 0.441 0.000 0.940 344 S HN 0.759 nan 8.310 nan 0.000 0.525 345 N N 0.190 118.994 118.700 0.173 0.000 2.238 345 N HA 0.636 5.377 4.740 0.002 0.000 0.302 345 N C -1.064 174.431 175.510 -0.025 0.000 1.072 345 N CA -0.265 52.860 53.050 0.125 0.000 0.792 345 N CB 2.047 40.682 38.487 0.247 0.000 1.425 345 N HN 0.522 nan 8.380 nan 0.000 0.478 346 T N -0.076 114.524 114.554 0.076 0.000 2.821 346 T HA 0.216 4.567 4.350 0.002 0.000 0.306 346 T C -0.544 174.296 174.700 0.234 0.000 1.313 346 T CA -0.547 61.573 62.100 0.033 0.000 1.012 346 T CB 0.713 69.568 68.868 -0.022 0.000 1.298 346 T HN 0.623 nan 8.240 nan 0.000 0.502 347 D N 1.077 121.651 120.400 0.290 0.000 2.355 347 D HA 0.090 4.731 4.640 0.002 0.000 0.218 347 D C 0.430 176.785 176.300 0.092 0.000 1.004 347 D CA 0.233 54.344 54.000 0.185 0.000 0.880 347 D CB -0.034 40.871 40.800 0.175 0.000 0.911 347 D HN 0.437 nan 8.370 nan 0.000 0.528 348 K N 0.740 121.183 120.400 0.072 0.000 2.286 348 K HA -0.008 4.314 4.320 0.002 0.000 0.256 348 K C 0.654 177.289 176.600 0.058 0.000 0.999 348 K CA -0.193 56.120 56.287 0.044 0.000 0.908 348 K CB 0.581 33.101 32.500 0.034 0.000 0.981 348 K HN -0.179 nan 8.250 nan 0.000 0.500 349 D N 1.276 121.695 120.400 0.032 0.000 2.149 349 D HA -0.180 4.461 4.640 0.002 0.000 0.198 349 D C 1.736 178.168 176.300 0.220 0.000 0.990 349 D CA 1.397 55.423 54.000 0.043 0.000 0.839 349 D CB -0.303 40.398 40.800 -0.166 0.000 0.948 349 D HN 0.576 nan 8.370 nan 0.000 0.460 350 I N -1.846 118.873 120.570 0.249 0.000 2.335 350 I HA -0.257 3.915 4.170 0.002 0.000 0.251 350 I C 1.245 177.466 176.117 0.173 0.000 1.129 350 I CA 1.040 62.489 61.300 0.248 0.000 1.402 350 I CB -0.159 37.989 38.000 0.246 0.000 1.069 350 I HN -0.175 nan 8.210 nan 0.000 0.424 351 S N 0.123 115.901 115.700 0.130 0.000 1.707 351 S HA -0.303 4.168 4.470 0.002 0.000 0.235 351 S C 0.398 175.052 174.600 0.089 0.000 0.875 351 S CA 1.716 59.974 58.200 0.096 0.000 1.437 351 S CB -1.150 62.088 63.200 0.062 0.000 1.819 351 S HN 0.975 nan 8.310 nan 0.000 0.531 352 Q N -0.458 119.403 119.800 0.102 0.000 2.594 352 Q HA 0.732 5.074 4.340 0.002 0.000 0.278 352 Q C -1.944 174.103 176.000 0.078 0.000 0.961 352 Q CA -0.918 54.938 55.803 0.089 0.000 0.844 352 Q CB 1.169 29.948 28.738 0.068 0.000 1.475 352 Q HN 0.436 nan 8.270 nan 0.000 0.389 353 I N 2.374 122.953 120.570 0.016 0.000 2.410 353 I HA 0.413 4.585 4.170 0.002 0.000 0.286 353 I C -0.625 175.247 176.117 -0.409 0.000 1.009 353 I CA -0.782 60.421 61.300 -0.162 0.000 1.111 353 I CB 1.673 39.599 38.000 -0.123 0.000 1.262 353 I HN 0.534 nan 8.210 nan 0.000 0.443 354 M N 6.316 125.640 119.600 -0.460 0.000 2.167 354 M HA 0.497 4.978 4.480 0.002 0.000 0.333 354 M C -1.070 174.812 176.300 -0.697 0.000 1.030 354 M CA -0.423 54.649 55.300 -0.380 0.000 0.963 354 M CB 1.352 33.922 32.600 -0.049 0.000 1.589 354 M HN 0.251 nan 8.290 nan 0.000 0.431 355 F N 3.542 123.302 119.950 -0.318 0.000 2.379 355 F HA 0.522 5.050 4.527 0.003 0.000 0.332 355 F C -1.733 173.836 175.800 -0.384 0.000 1.096 355 F CA -2.060 55.602 58.000 -0.564 0.000 1.105 355 F CB 0.350 38.968 39.000 -0.637 0.000 1.189 355 F HN 0.349 nan 8.300 nan 0.000 0.515 356 P HA -0.009 nan 4.420 nan 0.000 0.272 356 P C -0.654 176.472 177.300 -0.290 0.000 1.223 356 P CA -0.003 62.855 63.100 -0.405 0.000 0.784 356 P CB 0.342 31.813 31.700 -0.381 0.000 0.923 357 Y N -0.945 119.208 120.300 -0.245 0.000 2.507 357 Y HA 0.333 4.885 4.550 0.003 0.000 0.254 357 Y C -0.015 175.529 175.900 -0.593 0.000 1.171 357 Y CA -0.956 56.986 58.100 -0.264 0.000 1.238 357 Y CB -0.346 38.002 38.460 -0.185 0.000 1.148 357 Y HN 0.157 nan 8.280 nan 0.000 0.525 358 D N -2.317 117.608 120.400 -0.791 0.000 2.566 358 D HA 0.187 4.829 4.640 0.002 0.000 0.254 358 D C -0.071 175.868 176.300 -0.601 0.000 1.090 358 D CA -0.909 52.657 54.000 -0.723 0.000 1.034 358 D CB 0.276 40.704 40.800 -0.621 0.000 1.434 358 D HN 0.204 nan 8.370 nan 0.000 0.509 359 H N -1.365 117.512 119.070 -0.322 0.000 2.741 359 H HA -0.201 4.357 4.556 0.003 0.000 0.305 359 H C -0.581 174.704 175.328 -0.071 0.000 1.169 359 H CA 0.510 56.472 56.048 -0.144 0.000 1.144 359 H CB -2.313 27.397 29.762 -0.085 0.000 1.397 359 H HN 0.371 nan 8.280 nan 0.000 0.409 360 Y N 0.971 121.349 120.300 0.131 0.000 2.702 360 Y HA -0.081 4.471 4.550 0.003 0.000 0.336 360 Y C 1.739 177.708 175.900 0.116 0.000 1.235 360 Y CA 0.501 58.691 58.100 0.149 0.000 1.492 360 Y CB 0.265 38.864 38.460 0.230 0.000 1.308 360 Y HN 0.282 nan 8.280 nan 0.000 0.589 361 N N -1.224 117.619 118.700 0.238 0.000 2.778 361 N HA -0.227 4.514 4.740 0.002 0.000 0.249 361 N C 0.195 175.721 175.510 0.027 0.000 1.069 361 N CA 1.066 54.179 53.050 0.106 0.000 0.831 361 N CB -1.295 37.284 38.487 0.153 0.000 1.142 361 N HN 0.666 nan 8.380 nan 0.000 0.573 362 S N 0.012 115.724 115.700 0.020 0.000 2.546 362 S HA 0.313 4.785 4.470 0.002 0.000 0.265 362 S C 1.167 175.721 174.600 -0.078 0.000 1.190 362 S CA 0.302 58.503 58.200 0.001 0.000 1.014 362 S CB 0.958 64.190 63.200 0.053 0.000 1.087 362 S HN 0.214 nan 8.310 nan 0.000 0.525 363 D N -0.636 119.715 120.400 -0.081 0.000 2.366 363 D HA 0.093 4.735 4.640 0.002 0.000 0.205 363 D C 0.770 176.980 176.300 -0.150 0.000 1.022 363 D CA 0.045 53.980 54.000 -0.110 0.000 0.868 363 D CB -0.154 40.600 40.800 -0.078 0.000 0.953 363 D HN 0.744 nan 8.370 nan 0.000 0.514 364 R N -1.612 118.780 120.500 -0.179 0.000 2.733 364 R HA 0.656 4.997 4.340 0.002 0.000 0.272 364 R C -1.025 175.165 176.300 -0.184 0.000 1.029 364 R CA -0.866 55.106 56.100 -0.213 0.000 0.888 364 R CB 1.246 31.351 30.300 -0.325 0.000 1.251 364 R HN -0.010 nan 8.270 nan 0.000 0.464 365 G N 0.297 109.045 108.800 -0.087 0.000 2.519 365 G HA2 0.405 4.366 3.960 0.002 0.000 0.292 365 G HA3 0.405 4.366 3.960 0.002 0.000 0.292 365 G C -1.828 173.054 174.900 -0.030 0.000 1.507 365 G CA -0.661 44.483 45.100 0.073 0.000 0.806 365 G HN 0.357 nan 8.290 nan 0.000 0.523 366 V N 0.585 120.363 119.914 -0.227 0.000 2.407 366 V HA 0.565 4.687 4.120 0.002 0.000 0.278 366 V C 0.208 176.008 176.094 -0.490 0.000 1.037 366 V CA -0.613 61.422 62.300 -0.442 0.000 0.900 366 V CB 1.307 32.712 31.823 -0.697 0.000 0.983 366 V HN 0.600 nan 8.190 nan 0.000 0.459 367 V N 5.337 124.955 119.914 -0.493 0.000 2.483 367 V HA 0.333 4.455 4.120 0.002 0.000 0.295 367 V C 0.061 175.838 176.094 -0.529 0.000 1.035 367 V CA -0.665 61.254 62.300 -0.635 0.000 0.896 367 V CB 2.149 33.569 31.823 -0.671 0.000 0.986 367 V HN 0.613 nan 8.190 nan 0.000 0.447 368 V N 5.054 124.653 119.914 -0.525 0.000 2.326 368 V HA 0.167 4.289 4.120 0.002 0.000 0.249 368 V C 1.351 177.253 176.094 -0.320 0.000 1.114 368 V CA 0.582 62.607 62.300 -0.458 0.000 1.028 368 V CB 0.302 31.950 31.823 -0.291 0.000 1.170 368 V HN 1.082 nan 8.190 nan 0.000 0.494 369 A N 5.215 127.869 122.820 -0.278 0.000 2.067 369 A HA 0.039 4.361 4.320 0.002 0.000 0.219 369 A C 0.731 178.344 177.584 0.048 0.000 1.158 369 A CA 1.296 53.310 52.037 -0.037 0.000 0.661 369 A CB -0.157 18.857 19.000 0.023 0.000 0.801 369 A HN 1.020 nan 8.150 nan 0.000 0.452 370 Y N -5.002 115.244 120.300 -0.089 0.000 2.552 370 Y HA 0.599 5.150 4.550 0.002 0.000 0.337 370 Y C -1.365 174.561 175.900 0.044 0.000 1.094 370 Y CA -2.607 55.456 58.100 -0.062 0.000 1.028 370 Y CB 0.492 38.821 38.460 -0.219 0.000 1.321 370 Y HN 0.114 nan 8.280 nan 0.000 0.456 371 Y N 3.511 123.951 120.300 0.233 0.000 2.373 371 Y HA 0.712 5.264 4.550 0.003 0.000 0.327 371 Y C -1.279 174.758 175.900 0.228 0.000 1.036 371 Y CA -1.169 57.074 58.100 0.238 0.000 1.265 371 Y CB 1.191 39.760 38.460 0.183 0.000 1.108 371 Y HN 0.920 nan 8.280 nan 0.000 0.471 372 S N 2.941 118.813 115.700 0.287 0.000 2.671 372 S HA 0.988 5.460 4.470 0.002 0.000 0.299 372 S C -0.893 173.785 174.600 0.128 0.000 1.116 372 S CA -0.656 57.599 58.200 0.091 0.000 0.912 372 S CB 2.284 65.551 63.200 0.112 0.000 1.130 372 S HN 0.463 nan 8.310 nan 0.000 0.501 373 S N -0.840 114.913 115.700 0.088 0.000 2.625 373 S HA 0.893 5.364 4.470 0.002 0.000 0.271 373 S C 0.506 175.157 174.600 0.085 0.000 1.161 373 S CA -0.164 58.101 58.200 0.109 0.000 0.820 373 S CB 0.802 64.121 63.200 0.199 0.000 1.137 373 S HN 2.044 nan 8.310 nan 0.000 0.470 374 G N 2.061 110.898 108.800 0.062 0.000 2.596 374 G HA2 -0.368 3.593 3.960 0.002 0.000 0.295 374 G HA3 -0.368 3.593 3.960 0.002 0.000 0.295 374 G C 0.803 175.723 174.900 0.033 0.000 1.240 374 G CA 1.071 46.200 45.100 0.049 0.000 0.985 374 G HN 0.852 nan 8.290 nan 0.000 0.555 375 K N 0.489 120.905 120.400 0.027 0.000 2.074 375 K HA -0.089 4.233 4.320 0.002 0.000 0.209 375 K C 2.584 179.186 176.600 0.004 0.000 1.048 375 K CA 1.899 58.191 56.287 0.008 0.000 0.926 375 K CB -0.222 32.281 32.500 0.004 0.000 0.713 375 K HN 0.488 nan 8.250 nan 0.000 0.444 376 R N -0.101 120.414 120.500 0.025 0.000 2.280 376 R HA -0.094 4.248 4.340 0.002 0.000 0.207 376 R C 2.102 178.469 176.300 0.112 0.000 1.043 376 R CA 0.901 57.022 56.100 0.036 0.000 1.006 376 R CB 0.031 30.366 30.300 0.057 0.000 0.885 376 R HN 0.269 nan 8.270 nan 0.000 0.467 377 Q N 1.052 120.919 119.800 0.112 0.000 2.297 377 Q HA -0.035 4.306 4.340 0.002 0.000 0.203 377 Q C 1.236 177.309 176.000 0.121 0.000 0.931 377 Q CA 1.201 57.105 55.803 0.168 0.000 0.885 377 Q CB 0.371 29.186 28.738 0.129 0.000 0.991 377 Q HN 0.251 nan 8.270 nan 0.000 0.498 378 E N -0.006 120.220 120.200 0.042 0.000 2.160 378 E HA -0.189 4.163 4.350 0.002 0.000 0.195 378 E C 1.624 178.200 176.600 -0.040 0.000 0.991 378 E CA 0.973 57.375 56.400 0.003 0.000 0.810 378 E CB -0.186 29.505 29.700 -0.016 0.000 0.742 378 E HN 0.486 nan 8.360 nan 0.000 0.466 379 A N -0.083 122.672 122.820 -0.108 0.000 2.125 379 A HA -0.124 4.197 4.320 0.002 0.000 0.219 379 A C 1.463 178.787 177.584 -0.433 0.000 1.156 379 A CA 1.064 52.923 52.037 -0.298 0.000 0.671 379 A CB -0.293 18.443 19.000 -0.440 0.000 0.794 379 A HN 0.209 nan 8.150 nan 0.000 0.459 380 F N -1.603 118.276 119.950 -0.117 0.000 2.680 380 F HA 0.183 4.712 4.527 0.002 0.000 0.290 380 F C 2.012 177.791 175.800 -0.035 0.000 1.114 380 F CA 0.165 58.101 58.000 -0.106 0.000 1.333 380 F CB -0.082 38.787 39.000 -0.217 0.000 1.091 380 F HN 0.135 nan 8.300 nan 0.000 0.606 381 E N 0.582 120.869 120.200 0.145 0.000 2.065 381 E HA -0.223 4.129 4.350 0.002 0.000 0.201 381 E C 1.946 178.577 176.600 0.052 0.000 1.016 381 E CA 2.073 58.524 56.400 0.085 0.000 0.818 381 E CB -0.218 29.509 29.700 0.045 0.000 0.749 381 E HN 0.218 nan 8.360 nan 0.000 0.453 382 S N 0.310 116.026 115.700 0.027 0.000 2.489 382 S HA 0.034 4.505 4.470 0.002 0.000 0.228 382 S C 0.807 175.416 174.600 0.015 0.000 0.995 382 S CA 0.094 58.300 58.200 0.010 0.000 0.934 382 S CB 0.006 63.200 63.200 -0.009 0.000 0.771 382 S HN 0.111 nan 8.310 nan 0.000 0.522 383 L N 2.935 124.177 121.223 0.032 0.000 2.426 383 L HA 0.164 4.505 4.340 0.002 0.000 0.271 383 L C 1.241 178.140 176.870 0.049 0.000 1.169 383 L CA -0.616 54.245 54.840 0.036 0.000 0.836 383 L CB 0.052 42.143 42.059 0.053 0.000 1.112 383 L HN 0.189 nan 8.230 nan 0.000 0.465 384 T N -2.438 112.135 114.554 0.032 0.000 2.734 384 T HA -0.099 4.253 4.350 0.002 0.000 0.314 384 T C 1.068 175.796 174.700 0.046 0.000 1.057 384 T CA 0.064 62.187 62.100 0.039 0.000 1.047 384 T CB 0.551 69.436 68.868 0.027 0.000 0.991 384 T HN 0.695 nan 8.240 nan 0.000 0.540 385 H N 0.622 119.688 119.070 -0.006 0.000 2.321 385 H HA -0.030 4.527 4.556 0.002 0.000 0.300 385 H C 2.531 177.868 175.328 0.015 0.000 1.087 385 H CA 2.153 58.190 56.048 -0.019 0.000 1.319 385 H CB -0.134 29.577 29.762 -0.085 0.000 1.379 385 H HN 0.694 nan 8.280 nan 0.000 0.501 386 R N 0.125 120.559 120.500 -0.110 0.000 2.091 386 R HA -0.178 4.163 4.340 0.002 0.000 0.238 386 R C 2.343 178.588 176.300 -0.091 0.000 1.136 386 R CA 2.041 58.078 56.100 -0.106 0.000 0.959 386 R CB -0.080 30.217 30.300 -0.004 0.000 0.856 386 R HN 0.528 nan 8.270 nan 0.000 0.437 387 Q N -0.323 119.452 119.800 -0.042 0.000 2.084 387 Q HA -0.163 4.179 4.340 0.002 0.000 0.202 387 Q C 2.267 178.288 176.000 0.035 0.000 0.978 387 Q CA 1.729 57.530 55.803 -0.004 0.000 0.844 387 Q CB -0.048 28.694 28.738 0.006 0.000 0.898 387 Q HN 0.341 nan 8.270 nan 0.000 0.426 388 R N 0.243 120.773 120.500 0.051 0.000 2.094 388 R HA -0.196 4.146 4.340 0.002 0.000 0.239 388 R C 2.357 178.759 176.300 0.170 0.000 1.137 388 R CA 1.457 57.692 56.100 0.224 0.000 0.943 388 R CB -0.569 29.850 30.300 0.199 0.000 0.850 388 R HN 0.189 nan 8.270 nan 0.000 0.433 389 L N 0.739 121.908 121.223 -0.091 0.000 2.012 389 L HA -0.152 4.190 4.340 0.002 0.000 0.210 389 L C 2.284 179.185 176.870 0.051 0.000 1.073 389 L CA 2.136 56.932 54.840 -0.073 0.000 0.748 389 L CB -0.648 41.289 42.059 -0.204 0.000 0.891 389 L HN 0.176 nan 8.230 nan 0.000 0.431 390 A N -0.497 122.344 122.820 0.035 0.000 1.908 390 A HA -0.291 4.031 4.320 0.002 0.000 0.218 390 A C 2.471 180.115 177.584 0.099 0.000 1.181 390 A CA 2.123 54.195 52.037 0.058 0.000 0.627 390 A CB -0.686 18.331 19.000 0.029 0.000 0.818 390 A HN 0.563 nan 8.150 nan 0.000 0.445 391 K N -0.418 120.060 120.400 0.131 0.000 2.097 391 K HA 0.000 4.322 4.320 0.002 0.000 0.205 391 K C 2.111 178.860 176.600 0.248 0.000 1.050 391 K CA 1.138 57.515 56.287 0.150 0.000 0.938 391 K CB -0.322 32.244 32.500 0.110 0.000 0.718 391 K HN 0.338 nan 8.250 nan 0.000 0.442 392 A N 1.265 124.294 122.820 0.348 0.000 1.873 392 A HA -0.102 4.220 4.320 0.002 0.000 0.215 392 A C 2.074 179.848 177.584 0.317 0.000 1.186 392 A CA 1.385 53.644 52.037 0.371 0.000 0.616 392 A CB -0.519 18.698 19.000 0.362 0.000 0.823 392 A HN 0.339 nan 8.150 nan 0.000 0.442 393 I N -0.305 120.438 120.570 0.288 0.000 2.315 393 I HA -0.236 3.935 4.170 0.002 0.000 0.248 393 I C 2.928 179.183 176.117 0.231 0.000 1.117 393 I CA 0.891 62.404 61.300 0.355 0.000 1.404 393 I CB -0.231 37.914 38.000 0.243 0.000 1.071 393 I HN 0.356 nan 8.210 nan 0.000 0.419 394 A N 0.512 123.419 122.820 0.144 0.000 1.877 394 A HA -0.225 4.097 4.320 0.002 0.000 0.216 394 A C 2.226 179.835 177.584 0.041 0.000 1.186 394 A CA 1.749 53.834 52.037 0.080 0.000 0.620 394 A CB -0.560 18.474 19.000 0.057 0.000 0.822 394 A HN 0.435 nan 8.150 nan 0.000 0.443 395 E N -0.887 119.343 120.200 0.051 0.000 2.152 395 E HA -0.051 4.301 4.350 0.002 0.000 0.192 395 E C 2.094 178.646 176.600 -0.078 0.000 0.983 395 E CA 0.597 57.004 56.400 0.011 0.000 0.818 395 E CB -0.282 29.456 29.700 0.064 0.000 0.758 395 E HN 0.610 nan 8.360 nan 0.000 0.467 396 G N 1.368 110.061 108.800 -0.177 0.000 2.403 396 G HA2 -0.269 3.693 3.960 0.002 0.000 0.216 396 G HA3 -0.269 3.693 3.960 0.002 0.000 0.216 396 G C 1.742 176.224 174.900 -0.696 0.000 1.154 396 G CA 0.989 45.672 45.100 -0.695 0.000 0.784 396 G HN 0.362 nan 8.290 nan 0.000 0.538 397 S N 0.760 116.295 115.700 -0.274 0.000 2.419 397 S HA -0.075 4.397 4.470 0.002 0.000 0.233 397 S C 1.879 176.443 174.600 -0.060 0.000 1.016 397 S CA 1.526 59.690 58.200 -0.061 0.000 0.974 397 S CB -0.288 62.949 63.200 0.062 0.000 0.786 397 S HN 0.554 nan 8.310 nan 0.000 0.492 398 E N 0.711 120.868 120.200 -0.072 0.000 2.338 398 E HA 0.054 4.405 4.350 0.002 0.000 0.197 398 E C 1.687 178.245 176.600 -0.070 0.000 1.007 398 E CA 1.092 57.458 56.400 -0.057 0.000 0.849 398 E CB -0.207 29.464 29.700 -0.049 0.000 0.774 398 E HN 0.661 nan 8.360 nan 0.000 0.506 399 I N -0.585 119.931 120.570 -0.091 0.000 2.729 399 I HA -0.068 4.104 4.170 0.002 0.000 0.256 399 I C 1.742 177.814 176.117 -0.074 0.000 1.115 399 I CA 0.524 61.771 61.300 -0.089 0.000 1.446 399 I CB 0.183 38.131 38.000 -0.088 0.000 1.176 399 I HN 0.123 nan 8.210 nan 0.000 0.446 400 H N 0.744 119.874 119.070 0.100 0.000 2.755 400 H HA 0.338 4.895 4.556 0.003 0.000 0.273 400 H C 0.767 176.143 175.328 0.080 0.000 1.055 400 H CA 0.777 56.954 56.048 0.215 0.000 1.191 400 H CB 0.747 30.669 29.762 0.268 0.000 1.536 400 H HN 0.380 nan 8.280 nan 0.000 0.529 401 G N 1.211 110.059 108.800 0.082 0.000 2.728 401 G HA2 -0.247 3.714 3.960 0.002 0.000 0.294 401 G HA3 -0.247 3.714 3.960 0.002 0.000 0.294 401 G C 0.738 175.640 174.900 0.004 0.000 1.342 401 G CA -0.064 45.054 45.100 0.030 0.000 0.866 401 G HN 0.312 nan 8.290 nan 0.000 0.534 402 E N 0.538 120.731 120.200 -0.013 0.000 2.160 402 E HA -0.232 4.120 4.350 0.002 0.000 0.195 402 E C 2.543 179.098 176.600 -0.075 0.000 0.991 402 E CA 1.572 57.961 56.400 -0.018 0.000 0.810 402 E CB -0.197 29.494 29.700 -0.016 0.000 0.742 402 E HN 0.674 nan 8.360 nan 0.000 0.466 403 K N 0.271 120.562 120.400 -0.180 0.000 2.218 403 K HA -0.240 4.081 4.320 0.002 0.000 0.205 403 K C 1.853 178.070 176.600 -0.638 0.000 1.046 403 K CA 1.491 57.536 56.287 -0.403 0.000 0.933 403 K CB -0.479 31.707 32.500 -0.524 0.000 0.728 403 K HN 0.167 nan 8.250 nan 0.000 0.454 404 Y N 3.056 123.000 120.300 -0.594 0.000 2.497 404 Y HA -0.147 4.405 4.550 0.003 0.000 0.292 404 Y C 2.182 178.116 175.900 0.056 0.000 1.137 404 Y CA 1.729 59.610 58.100 -0.365 0.000 1.285 404 Y CB 0.044 38.432 38.460 -0.120 0.000 0.991 404 Y HN 0.389 nan 8.280 nan 0.000 0.556 405 T N -2.204 112.414 114.554 0.106 0.000 3.086 405 T HA 0.249 4.601 4.350 0.002 0.000 0.250 405 T C 0.619 175.374 174.700 0.091 0.000 1.074 405 T CA -0.312 61.861 62.100 0.121 0.000 0.988 405 T CB -0.004 68.919 68.868 0.092 0.000 0.988 405 T HN 0.021 nan 8.240 nan 0.000 0.530 406 R N 1.222 121.771 120.500 0.082 0.000 2.758 406 R HA 0.402 4.743 4.340 0.002 0.000 0.265 406 R C -0.481 175.946 176.300 0.212 0.000 1.016 406 R CA -0.666 55.486 56.100 0.087 0.000 1.040 406 R CB 0.558 30.869 30.300 0.019 0.000 1.152 406 R HN 0.115 nan 8.270 nan 0.000 0.503 407 D N 0.675 121.170 120.400 0.157 0.000 2.870 407 D HA -0.177 4.464 4.640 0.002 0.000 0.228 407 D C -0.430 175.983 176.300 0.188 0.000 1.147 407 D CA 1.002 55.119 54.000 0.195 0.000 0.757 407 D CB -1.012 39.950 40.800 0.270 0.000 1.091 407 D HN 0.427 nan 8.370 nan 0.000 0.429 408 I N 0.763 121.356 120.570 0.039 0.000 2.352 408 I HA 0.029 4.201 4.170 0.002 0.000 0.290 408 I C 1.596 177.667 176.117 -0.078 0.000 1.036 408 I CA -0.118 61.089 61.300 -0.156 0.000 1.336 408 I CB 1.431 39.312 38.000 -0.198 0.000 1.407 408 I HN -0.182 nan 8.210 nan 0.000 0.497 409 S N 3.213 118.862 115.700 -0.085 0.000 2.412 409 S HA 0.090 4.561 4.470 0.002 0.000 0.223 409 S C 0.547 175.146 174.600 -0.002 0.000 1.048 409 S CA 0.435 58.619 58.200 -0.027 0.000 0.954 409 S CB 0.228 63.419 63.200 -0.016 0.000 0.840 409 S HN 0.853 nan 8.310 nan 0.000 0.503 410 S N 0.139 115.848 115.700 0.016 0.000 2.683 410 S HA 0.707 5.178 4.470 0.002 0.000 0.269 410 S C -1.175 173.503 174.600 0.129 0.000 1.165 410 S CA -0.252 57.989 58.200 0.067 0.000 0.840 410 S CB 1.447 64.692 63.200 0.076 0.000 1.169 410 S HN 0.636 nan 8.310 nan 0.000 0.490 411 S N -0.028 115.759 115.700 0.145 0.000 2.611 411 S HA 0.844 5.316 4.470 0.002 0.000 0.268 411 S C -1.709 172.966 174.600 0.126 0.000 1.156 411 S CA -0.871 57.461 58.200 0.219 0.000 0.817 411 S CB 1.284 64.605 63.200 0.201 0.000 1.122 411 S HN 1.857 nan 8.310 nan 0.000 0.466 412 F N 1.293 121.237 119.950 -0.009 0.000 2.639 412 F HA 0.607 5.135 4.527 0.001 0.000 0.320 412 F C -0.831 174.990 175.800 0.036 0.000 1.128 412 F CA 0.153 58.033 58.000 -0.199 0.000 1.037 412 F CB 1.737 40.543 39.000 -0.323 0.000 1.288 412 F HN 1.113 nan 8.300 nan 0.000 0.463 413 S N 3.308 118.717 115.700 -0.485 0.000 2.600 413 S HA 1.005 5.477 4.470 0.002 0.000 0.300 413 S C -0.601 173.787 174.600 -0.353 0.000 1.087 413 S CA -0.464 57.618 58.200 -0.196 0.000 0.965 413 S CB 2.001 65.214 63.200 0.021 0.000 1.089 413 S HN 1.182 nan 8.310 nan 0.000 0.496 414 G N -0.241 108.471 108.800 -0.147 0.000 2.638 414 G HA2 0.580 4.542 3.960 0.002 0.000 0.302 414 G HA3 0.580 4.542 3.960 0.002 0.000 0.302 414 G C -1.397 173.402 174.900 -0.168 0.000 1.365 414 G CA -0.670 44.313 45.100 -0.194 0.000 0.987 414 G HN 0.799 nan 8.290 nan 0.000 0.495 415 S N 0.894 116.482 115.700 -0.187 0.000 2.707 415 S HA 0.313 4.784 4.470 0.002 0.000 0.312 415 S C 0.316 174.838 174.600 -0.131 0.000 1.116 415 S CA -0.736 57.415 58.200 -0.081 0.000 1.078 415 S CB 0.437 63.651 63.200 0.024 0.000 0.997 415 S HN 0.591 nan 8.310 nan 0.000 0.477 416 W N 3.481 124.820 121.300 0.066 0.000 2.374 416 W HA 0.063 4.725 4.660 0.004 0.000 0.288 416 W C 2.437 178.945 176.519 -0.018 0.000 1.218 416 W CA 0.310 57.674 57.345 0.032 0.000 1.245 416 W CB 0.013 29.469 29.460 -0.007 0.000 1.126 416 W HN 0.567 nan 8.180 nan 0.000 0.545 417 R N 0.344 120.921 120.500 0.128 0.000 2.189 417 R HA -0.058 4.284 4.340 0.002 0.000 0.223 417 R C 1.376 177.690 176.300 0.023 0.000 1.092 417 R CA 0.808 56.933 56.100 0.042 0.000 0.989 417 R CB -0.082 30.210 30.300 -0.012 0.000 0.876 417 R HN 0.062 nan 8.270 nan 0.000 0.457 418 R N 0.176 120.679 120.500 0.006 0.000 2.466 418 R HA 0.052 4.394 4.340 0.002 0.000 0.279 418 R C 0.274 176.539 176.300 -0.059 0.000 0.976 418 R CA 0.145 56.230 56.100 -0.026 0.000 1.081 418 R CB 0.806 31.090 30.300 -0.026 0.000 1.215 418 R HN 0.019 nan 8.270 nan 0.000 0.546 419 T N -1.152 113.374 114.554 -0.047 0.000 2.792 419 T HA 0.269 4.621 4.350 0.002 0.000 0.280 419 T C -0.225 174.419 174.700 -0.093 0.000 0.990 419 T CA -0.731 61.307 62.100 -0.104 0.000 0.960 419 T CB 1.899 70.640 68.868 -0.211 0.000 0.939 419 T HN -0.002 nan 8.240 nan 0.000 0.439 420 K N 3.607 123.884 120.400 -0.205 0.000 2.489 420 K HA 0.059 4.380 4.320 0.002 0.000 0.278 420 K C -0.395 175.976 176.600 -0.382 0.000 1.000 420 K CA 0.220 56.261 56.287 -0.411 0.000 1.012 420 K CB -0.072 32.064 32.500 -0.606 0.000 0.903 420 K HN 0.779 nan 8.250 nan 0.000 0.485 421 Y N 0.444 120.739 120.300 -0.009 0.000 4.929 421 Y HA -0.332 4.219 4.550 0.002 0.000 0.252 421 Y C 0.830 176.744 175.900 0.023 0.000 0.950 421 Y CA 1.031 59.123 58.100 -0.013 0.000 1.935 421 Y CB -2.202 36.241 38.460 -0.029 0.000 1.440 421 Y HN 0.633 nan 8.280 nan 0.000 0.567 422 S N -1.731 114.054 115.700 0.142 0.000 3.393 422 S HA 0.139 4.610 4.470 0.002 0.000 0.209 422 S C 0.852 175.600 174.600 0.248 0.000 0.897 422 S CA 0.132 58.461 58.200 0.214 0.000 0.825 422 S CB 0.619 64.061 63.200 0.403 0.000 0.898 422 S HN 0.394 nan 8.310 nan 0.000 0.615 423 E N 0.791 121.113 120.200 0.204 0.000 2.883 423 E HA -0.167 4.184 4.350 0.002 0.000 0.271 423 E C -0.454 176.212 176.600 0.111 0.000 1.049 423 E CA 0.724 57.231 56.400 0.178 0.000 0.817 423 E CB -1.153 28.668 29.700 0.202 0.000 1.407 423 E HN 0.262 nan 8.360 nan 0.000 0.434 424 S N -2.795 112.969 115.700 0.107 0.000 2.586 424 S HA 0.578 5.050 4.470 0.002 0.000 0.277 424 S C 0.085 174.659 174.600 -0.043 0.000 1.131 424 S CA -0.038 58.115 58.200 -0.078 0.000 0.848 424 S CB 1.572 64.617 63.200 -0.258 0.000 1.091 424 S HN 0.258 nan 8.310 nan 0.000 0.453 425 A N 1.774 124.428 122.820 -0.277 0.000 1.975 425 A HA 0.538 4.859 4.320 0.002 0.000 0.215 425 A C 0.208 177.630 177.584 -0.271 0.000 1.170 425 A CA 1.358 53.102 52.037 -0.488 0.000 0.656 425 A CB -0.414 17.994 19.000 -0.987 0.000 0.821 425 A HN 1.541 nan 8.150 nan 0.000 0.449 426 W N -4.609 116.646 121.300 -0.074 0.000 3.079 426 W HA 0.607 5.269 4.660 0.003 0.000 0.329 426 W C -0.726 175.746 176.519 -0.079 0.000 1.181 426 W CA -1.178 56.127 57.345 -0.066 0.000 1.160 426 W CB 0.142 29.570 29.460 -0.053 0.000 1.423 426 W HN 0.241 nan 8.180 nan 0.000 0.566 427 A N 1.730 124.693 122.820 0.239 0.000 2.310 427 A HA 0.739 5.061 4.320 0.002 0.000 0.299 427 A C -0.913 176.717 177.584 0.077 0.000 1.147 427 A CA -0.755 51.279 52.037 -0.004 0.000 0.818 427 A CB 0.330 19.186 19.000 -0.240 0.000 1.096 427 A HN 0.623 nan 8.150 nan 0.000 0.495 428 N N 0.824 119.507 118.700 -0.027 0.000 2.443 428 N HA 0.366 5.107 4.740 0.002 0.000 0.269 428 N C -1.612 173.882 175.510 -0.027 0.000 0.985 428 N CA -0.211 52.873 53.050 0.056 0.000 0.921 428 N CB 1.056 39.617 38.487 0.123 0.000 1.195 428 N HN 0.740 nan 8.380 nan 0.000 0.492 429 W N 2.202 123.566 121.300 0.107 0.000 2.356 429 W HA 0.414 5.076 4.660 0.003 0.000 0.311 429 W C 0.524 177.079 176.519 0.059 0.000 1.328 429 W CA -0.698 56.700 57.345 0.088 0.000 1.251 429 W CB 0.513 30.023 29.460 0.084 0.000 1.280 429 W HN 0.409 nan 8.180 nan 0.000 0.524 430 A N 3.319 126.291 122.820 0.253 0.000 2.522 430 A HA 0.447 4.768 4.320 0.002 0.000 0.256 430 A C 1.276 178.960 177.584 0.165 0.000 1.086 430 A CA 0.889 53.025 52.037 0.166 0.000 0.763 430 A CB -0.484 18.588 19.000 0.119 0.000 1.024 430 A HN 1.571 nan 8.150 nan 0.000 0.502 431 G N 1.579 110.450 108.800 0.118 0.000 2.176 431 G HA2 -0.126 3.835 3.960 0.002 0.000 0.232 431 G HA3 -0.126 3.835 3.960 0.002 0.000 0.232 431 G C 0.550 175.491 174.900 0.070 0.000 0.986 431 G CA 0.785 45.936 45.100 0.084 0.000 0.643 431 G HN 2.079 nan 8.290 nan 0.000 0.522 441 T N 0.022 114.409 114.554 -0.279 0.000 2.828 441 T HA 0.596 4.947 4.350 0.002 0.000 0.290 441 T C -1.544 173.112 174.700 -0.072 0.000 1.019 441 T CA -0.867 61.159 62.100 -0.124 0.000 1.031 441 T CB 0.816 69.645 68.868 -0.065 0.000 1.001 441 T HN 0.336 nan 8.240 nan 0.000 0.531 442 P HA 0.033 nan 4.420 nan 0.000 0.222 442 P C 0.959 178.268 177.300 0.014 0.000 1.153 442 P CA 0.825 63.928 63.100 0.005 0.000 0.798 442 P CB 0.128 31.840 31.700 0.019 0.000 0.796 443 E N -0.804 119.419 120.200 0.038 0.000 2.072 443 E HA -0.181 4.170 4.350 0.002 0.000 0.191 443 E C 2.094 178.676 176.600 -0.030 0.000 0.985 443 E CA 0.973 57.427 56.400 0.090 0.000 0.801 443 E CB -1.155 28.704 29.700 0.266 0.000 0.750 443 E HN 0.326 nan 8.360 nan 0.000 0.452 444 Y N 1.559 121.531 120.300 -0.547 0.000 2.145 444 Y HA -0.206 4.346 4.550 0.002 0.000 0.286 444 Y C 2.061 177.741 175.900 -0.366 0.000 1.145 444 Y CA 1.692 59.258 58.100 -0.890 0.000 1.148 444 Y CB 0.134 37.844 38.460 -1.249 0.000 0.981 444 Y HN 0.001 nan 8.280 nan 0.000 0.507 445 E N 0.016 120.223 120.200 0.011 0.000 2.051 445 E HA -0.274 4.078 4.350 0.002 0.000 0.192 445 E C 2.095 178.667 176.600 -0.047 0.000 0.991 445 E CA 1.415 57.813 56.400 -0.003 0.000 0.799 445 E CB -0.135 29.582 29.700 0.029 0.000 0.748 445 E HN 0.203 nan 8.360 nan 0.000 0.449 446 K N 1.103 121.488 120.400 -0.024 0.000 2.063 446 K HA -0.128 4.193 4.320 0.002 0.000 0.208 446 K C 1.776 178.381 176.600 0.008 0.000 1.048 446 K CA 1.142 57.430 56.287 0.001 0.000 0.928 446 K CB -0.268 32.247 32.500 0.025 0.000 0.713 446 K HN 0.087 nan 8.250 nan 0.000 0.442 447 L N 0.551 121.762 121.223 -0.020 0.000 2.610 447 L HA 0.042 4.383 4.340 0.002 0.000 0.232 447 L C 1.592 178.488 176.870 0.044 0.000 1.149 447 L CA 0.088 54.943 54.840 0.025 0.000 0.872 447 L CB -0.122 41.925 42.059 -0.020 0.000 0.992 447 L HN 0.151 nan 8.230 nan 0.000 0.447 448 L N -1.151 120.035 121.223 -0.061 0.000 2.313 448 L HA -0.005 4.337 4.340 0.002 0.000 0.214 448 L C 0.914 177.797 176.870 0.020 0.000 1.119 448 L CA 0.329 55.146 54.840 -0.038 0.000 0.809 448 L CB -0.205 41.798 42.059 -0.092 0.000 0.933 448 L HN 0.178 nan 8.230 nan 0.000 0.449 449 E N 1.761 121.960 120.200 -0.001 0.000 2.338 449 E HA 0.178 4.529 4.350 0.002 0.000 0.272 449 E C -2.048 174.482 176.600 -0.116 0.000 1.029 449 E CA -2.004 54.364 56.400 -0.053 0.000 0.872 449 E CB 0.274 29.951 29.700 -0.038 0.000 1.015 449 E HN 0.017 nan 8.360 nan 0.000 0.417 450 P HA 0.049 nan 4.420 nan 0.000 0.272 450 P C -0.305 176.811 177.300 -0.308 0.000 1.223 450 P CA -0.248 62.488 63.100 -0.606 0.000 0.784 450 P CB 0.619 31.707 31.700 -1.020 0.000 0.923 451 V N 2.994 122.735 119.914 -0.288 0.000 2.240 451 V HA 0.126 4.247 4.120 0.002 0.000 0.265 451 V C 0.693 176.701 176.094 -0.144 0.000 1.073 451 V CA 0.004 62.220 62.300 -0.140 0.000 0.857 451 V CB -0.445 31.344 31.823 -0.057 0.000 1.114 451 V HN 0.695 nan 8.190 nan 0.000 0.469 452 D N 2.619 122.945 120.400 -0.123 0.000 4.259 452 D HA -0.242 4.399 4.640 0.002 0.000 0.150 452 D C 1.199 177.444 176.300 -0.092 0.000 0.731 452 D CA 1.770 55.715 54.000 -0.092 0.000 1.138 452 D CB -0.286 40.475 40.800 -0.065 0.000 0.540 452 D HN 0.467 nan 8.370 nan 0.000 0.507 453 K N 0.835 121.193 120.400 -0.070 0.000 2.372 453 K HA 0.325 4.646 4.320 0.002 0.000 0.200 453 K C 0.398 177.064 176.600 0.111 0.000 1.022 453 K CA 0.026 56.320 56.287 0.013 0.000 1.125 453 K CB 0.580 32.978 32.500 -0.171 0.000 0.855 453 K HN 0.426 nan 8.250 nan 0.000 0.524 454 I N 1.233 121.757 120.570 -0.077 0.000 2.336 454 I HA 0.191 4.363 4.170 0.002 0.000 0.292 454 I C -0.602 175.301 176.117 -0.358 0.000 0.991 454 I CA -0.831 60.373 61.300 -0.160 0.000 1.227 454 I CB 0.617 38.451 38.000 -0.277 0.000 1.366 454 I HN -0.093 nan 8.210 nan 0.000 0.466 455 Y N 5.389 125.524 120.300 -0.274 0.000 2.393 455 Y HA 0.492 5.043 4.550 0.002 0.000 0.341 455 Y C -0.307 175.380 175.900 -0.354 0.000 0.988 455 Y CA -0.658 57.300 58.100 -0.237 0.000 1.078 455 Y CB 1.552 39.964 38.460 -0.079 0.000 1.203 455 Y HN 0.301 nan 8.280 nan 0.000 0.453 456 F N 1.941 121.972 119.950 0.136 0.000 2.379 456 F HA 0.732 5.260 4.527 0.002 0.000 0.332 456 F C 0.318 176.157 175.800 0.066 0.000 1.096 456 F CA -0.621 57.440 58.000 0.102 0.000 1.105 456 F CB 1.240 40.298 39.000 0.097 0.000 1.189 456 F HN 0.494 nan 8.300 nan 0.000 0.515 457 A N 1.115 124.076 122.820 0.236 0.000 2.606 457 A HA 0.932 5.254 4.320 0.002 0.000 0.293 457 A C -0.447 177.183 177.584 0.077 0.000 1.082 457 A CA -0.137 51.947 52.037 0.079 0.000 0.685 457 A CB 1.666 20.681 19.000 0.025 0.000 1.284 457 A HN 1.507 nan 8.150 nan 0.000 0.408 458 G N 0.173 108.960 108.800 -0.023 0.000 2.347 458 G HA2 0.436 4.397 3.960 0.002 0.000 0.321 458 G HA3 0.436 4.397 3.960 0.002 0.000 0.321 458 G C -0.097 174.809 174.900 0.010 0.000 1.412 458 G CA 0.537 45.673 45.100 0.060 0.000 0.990 458 G HN 1.346 nan 8.290 nan 0.000 0.637 459 D N -0.556 119.938 120.400 0.157 0.000 2.263 459 D HA -0.180 4.461 4.640 0.002 0.000 0.208 459 D C 1.676 178.128 176.300 0.252 0.000 0.971 459 D CA 2.025 56.127 54.000 0.168 0.000 0.867 459 D CB -0.578 40.323 40.800 0.169 0.000 0.929 459 D HN 0.744 nan 8.370 nan 0.000 0.492 460 H N 0.509 119.730 119.070 0.252 0.000 2.491 460 H HA 0.025 4.583 4.556 0.003 0.000 0.290 460 H C 1.324 177.039 175.328 0.645 0.000 1.050 460 H CA 0.306 56.613 56.048 0.432 0.000 1.309 460 H CB -0.624 29.306 29.762 0.281 0.000 1.392 460 H HN 0.211 nan 8.280 nan 0.000 0.554 461 L N 2.435 123.581 121.223 -0.128 0.000 3.036 461 L HA 0.221 4.563 4.340 0.002 0.000 0.237 461 L C 0.133 176.962 176.870 -0.068 0.000 1.319 461 L CA -0.358 54.328 54.840 -0.257 0.000 1.112 461 L CB 0.096 41.896 42.059 -0.432 0.000 1.480 461 L HN 0.266 nan 8.230 nan 0.000 0.506 462 S N -2.634 113.223 115.700 0.261 0.000 2.638 462 S HA 0.393 4.865 4.470 0.002 0.000 0.274 462 S C 0.030 174.824 174.600 0.324 0.000 1.157 462 S CA -0.928 57.422 58.200 0.250 0.000 0.826 462 S CB 1.520 64.804 63.200 0.140 0.000 1.139 462 S HN 0.161 nan 8.310 nan 0.000 0.474 463 N N 0.787 119.619 118.700 0.220 0.000 2.327 463 N HA 0.329 5.071 4.740 0.002 0.000 0.231 463 N C -0.022 175.595 175.510 0.179 0.000 1.130 463 N CA 0.412 53.554 53.050 0.154 0.000 0.845 463 N CB 0.902 39.447 38.487 0.096 0.000 1.073 463 N HN 0.764 nan 8.380 nan 0.000 0.496 464 A N 0.677 123.638 122.820 0.234 0.000 3.234 464 A HA 0.328 4.650 4.320 0.002 0.000 0.247 464 A C 0.232 178.039 177.584 0.371 0.000 0.938 464 A CA -0.511 51.719 52.037 0.322 0.000 1.039 464 A CB -0.142 19.022 19.000 0.275 0.000 1.197 464 A HN 0.115 nan 8.150 nan 0.000 0.498 465 I N 0.720 121.463 120.570 0.288 0.000 2.775 465 I HA 0.171 4.342 4.170 0.002 0.000 0.290 465 I C 1.448 177.578 176.117 0.021 0.000 1.203 465 I CA 1.180 62.606 61.300 0.210 0.000 1.433 465 I CB 0.739 38.880 38.000 0.235 0.000 1.354 465 I HN 0.904 nan 8.210 nan 0.000 0.579 466 A N 4.241 127.028 122.820 -0.055 0.000 2.969 466 A HA -0.186 4.135 4.320 0.002 0.000 0.252 466 A C -0.606 176.605 177.584 -0.622 0.000 1.377 466 A CA 0.714 52.541 52.037 -0.350 0.000 0.859 466 A CB -2.113 16.334 19.000 -0.920 0.000 1.077 466 A HN 0.785 nan 8.150 nan 0.000 0.671 467 W N -1.225 120.098 121.300 0.038 0.000 2.998 467 W HA 0.600 5.262 4.660 0.003 0.000 0.335 467 W C 1.033 177.601 176.519 0.081 0.000 1.110 467 W CA -0.419 56.977 57.345 0.084 0.000 1.230 467 W CB 0.987 30.515 29.460 0.114 0.000 1.405 467 W HN 0.250 nan 8.180 nan 0.000 0.493 468 Q N 0.307 120.319 119.800 0.352 0.000 2.181 468 Q HA -0.292 4.049 4.340 0.002 0.000 0.205 468 Q C 1.755 177.889 176.000 0.224 0.000 0.980 468 Q CA 2.037 57.992 55.803 0.254 0.000 0.862 468 Q CB -0.146 28.777 28.738 0.309 0.000 0.905 468 Q HN 0.618 nan 8.270 nan 0.000 0.429 469 H N -0.038 119.099 119.070 0.112 0.000 2.352 469 H HA -0.126 4.432 4.556 0.002 0.000 0.299 469 H C 1.986 177.307 175.328 -0.012 0.000 1.097 469 H CA 1.926 57.940 56.048 -0.057 0.000 1.311 469 H CB -0.419 29.004 29.762 -0.566 0.000 1.377 469 H HN 0.286 nan 8.280 nan 0.000 0.504 470 G N -0.024 108.824 108.800 0.080 0.000 2.491 470 G HA2 -0.345 3.616 3.960 0.002 0.000 0.218 470 G HA3 -0.345 3.616 3.960 0.002 0.000 0.218 470 G C 1.906 176.809 174.900 0.005 0.000 1.180 470 G CA 1.218 46.356 45.100 0.063 0.000 0.774 470 G HN 0.627 nan 8.290 nan 0.000 0.562 471 A N 0.117 122.956 122.820 0.030 0.000 1.930 471 A HA 0.189 4.510 4.320 0.002 0.000 0.217 471 A C 2.453 180.003 177.584 -0.057 0.000 1.175 471 A CA 1.266 53.301 52.037 -0.003 0.000 0.627 471 A CB -0.279 18.721 19.000 0.000 0.000 0.815 471 A HN 0.370 nan 8.150 nan 0.000 0.443 472 L N -0.362 120.823 121.223 -0.063 0.000 2.095 472 L HA -0.094 4.247 4.340 0.002 0.000 0.204 472 L C 2.929 179.743 176.870 -0.093 0.000 1.080 472 L CA 1.624 56.412 54.840 -0.087 0.000 0.759 472 L CB -0.834 41.207 42.059 -0.030 0.000 0.914 472 L HN 0.583 nan 8.230 nan 0.000 0.439 473 T N -4.172 110.274 114.554 -0.179 0.000 2.904 473 T HA -0.156 4.196 4.350 0.002 0.000 0.267 473 T C 2.067 176.696 174.700 -0.119 0.000 1.059 473 T CA 1.252 63.246 62.100 -0.177 0.000 1.137 473 T CB -0.247 68.437 68.868 -0.307 0.000 0.879 473 T HN 0.187 nan 8.240 nan 0.000 0.467 474 S N 1.522 117.160 115.700 -0.103 0.000 2.356 474 S HA 0.001 4.472 4.470 0.002 0.000 0.223 474 S C 2.481 177.022 174.600 -0.098 0.000 1.032 474 S CA 1.294 59.441 58.200 -0.088 0.000 1.005 474 S CB -0.970 62.185 63.200 -0.074 0.000 0.867 474 S HN 0.728 nan 8.310 nan 0.000 0.449 475 A N 1.775 124.535 122.820 -0.100 0.000 1.865 475 A HA -0.112 4.209 4.320 0.002 0.000 0.217 475 A C 2.234 179.740 177.584 -0.129 0.000 1.191 475 A CA 1.642 53.610 52.037 -0.116 0.000 0.623 475 A CB -0.721 18.198 19.000 -0.135 0.000 0.826 475 A HN 0.631 nan 8.150 nan 0.000 0.444 476 R N -0.511 119.932 120.500 -0.095 0.000 2.105 476 R HA -0.134 4.208 4.340 0.002 0.000 0.239 476 R C 1.609 177.809 176.300 -0.167 0.000 1.135 476 R CA 1.542 57.591 56.100 -0.084 0.000 0.967 476 R CB -0.390 29.903 30.300 -0.012 0.000 0.861 476 R HN 0.489 nan 8.270 nan 0.000 0.442 477 D N -0.197 120.082 120.400 -0.201 0.000 2.117 477 D HA -0.092 4.549 4.640 0.002 0.000 0.198 477 D C 1.917 177.883 176.300 -0.557 0.000 0.982 477 D CA 0.875 54.664 54.000 -0.351 0.000 0.828 477 D CB -0.095 40.548 40.800 -0.263 0.000 0.967 477 D HN -0.025 nan 8.370 nan 0.000 0.464 478 V N 0.380 120.104 119.914 -0.318 0.000 2.358 478 V HA -0.166 3.956 4.120 0.002 0.000 0.246 478 V C 2.549 178.424 176.094 -0.366 0.000 1.047 478 V CA 0.908 63.058 62.300 -0.250 0.000 1.035 478 V CB -0.321 31.431 31.823 -0.119 0.000 0.658 478 V HN 0.064 nan 8.190 nan 0.000 0.452 479 V N -0.045 119.675 119.914 -0.324 0.000 2.407 479 V HA -0.263 3.859 4.120 0.002 0.000 0.248 479 V C 2.555 178.467 176.094 -0.303 0.000 1.055 479 V CA 2.563 64.654 62.300 -0.348 0.000 1.049 479 V CB -0.868 30.788 31.823 -0.278 0.000 0.662 479 V HN 0.618 nan 8.190 nan 0.000 0.455 480 T N -1.397 112.997 114.554 -0.267 0.000 2.821 480 T HA -0.183 4.169 4.350 0.002 0.000 0.267 480 T C 1.665 176.320 174.700 -0.075 0.000 1.046 480 T CA 1.744 63.740 62.100 -0.173 0.000 1.139 480 T CB -0.314 68.445 68.868 -0.181 0.000 0.871 480 T HN 0.661 nan 8.240 nan 0.000 0.454 481 H N 0.339 119.329 119.070 -0.133 0.000 2.293 481 H HA 0.056 4.613 4.556 0.002 0.000 0.300 481 H C 2.299 177.501 175.328 -0.211 0.000 1.082 481 H CA 1.123 57.107 56.048 -0.106 0.000 1.308 481 H CB -0.129 29.619 29.762 -0.023 0.000 1.375 481 H HN 0.215 nan 8.280 nan 0.000 0.495 482 I N 0.048 120.398 120.570 -0.367 0.000 2.151 482 I HA -0.344 3.828 4.170 0.002 0.000 0.243 482 I C 2.525 178.453 176.117 -0.315 0.000 1.080 482 I CA 1.643 62.577 61.300 -0.610 0.000 1.339 482 I CB -0.270 37.173 38.000 -0.928 0.000 1.039 482 I HN 0.337 nan 8.210 nan 0.000 0.409 483 H N 1.070 119.972 119.070 -0.279 0.000 2.319 483 H HA -0.179 4.378 4.556 0.002 0.000 0.299 483 H C 2.097 177.386 175.328 -0.065 0.000 1.092 483 H CA 1.967 57.955 56.048 -0.100 0.000 1.302 483 H CB 0.026 29.752 29.762 -0.060 0.000 1.373 483 H HN 0.311 nan 8.280 nan 0.000 0.497 484 E N -0.364 119.856 120.200 0.033 0.000 2.204 484 E HA -0.170 4.182 4.350 0.002 0.000 0.194 484 E C 2.332 178.912 176.600 -0.032 0.000 0.989 484 E CA 0.652 57.050 56.400 -0.003 0.000 0.824 484 E CB 0.048 29.785 29.700 0.063 0.000 0.756 484 E HN 0.383 nan 8.360 nan 0.000 0.477 485 R N 0.533 121.019 120.500 -0.024 0.000 2.062 485 R HA -0.103 4.239 4.340 0.002 0.000 0.229 485 R C 2.246 178.539 176.300 -0.011 0.000 1.128 485 R CA 0.970 57.079 56.100 0.014 0.000 0.960 485 R CB -0.162 30.186 30.300 0.080 0.000 0.855 485 R HN -0.018 nan 8.270 nan 0.000 0.432 486 V N 1.216 121.078 119.914 -0.086 0.000 2.332 486 V HA -0.262 3.860 4.120 0.002 0.000 0.248 486 V C 2.422 178.396 176.094 -0.200 0.000 1.055 486 V CA 2.004 64.210 62.300 -0.156 0.000 1.038 486 V CB -0.827 30.814 31.823 -0.303 0.000 0.651 486 V HN 0.576 nan 8.190 nan 0.000 0.450 487 A N -2.426 120.242 122.820 -0.254 0.000 1.978 487 A HA -0.271 4.051 4.320 0.002 0.000 0.220 487 A C 1.858 179.381 177.584 -0.102 0.000 1.170 487 A CA 2.348 54.257 52.037 -0.214 0.000 0.636 487 A CB -0.231 18.624 19.000 -0.242 0.000 0.810 487 A HN 0.631 nan 8.150 nan 0.000 0.448 488 Q N -4.621 115.139 119.800 -0.067 0.000 7.409 488 Q HA -0.080 4.261 4.340 0.002 0.000 0.348 488 Q C 0.333 176.324 176.000 -0.014 0.000 1.404 488 Q CA 3.190 58.980 55.803 -0.022 0.000 0.505 488 Q CB -1.245 27.484 28.738 -0.014 0.000 0.163 488 Q HN 1.625 nan 8.270 nan 0.000 0.845 489 E N 0.000 120.188 120.200 -0.020 0.000 2.725 489 E HA 0.000 4.351 4.350 0.002 0.000 0.291 489 E CA 0.000 nan 56.400 nan 0.000 0.976 489 E CB 0.000 nan 29.700 nan 0.000 0.812 489 E HN 0.000 nan 8.360 nan 0.000 0.440