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 3du6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVHYYRLSLK SRQKAPKIVN SKYNSILNIA LKNFRLCKKH KTKKPVQILA DATA SEQUENCE LLQEIIPKSY FGTTTNLKRF YKVVEKILTQ SSFECIHLSV LHKCYDYDAI DATA SEQUENCE PWLQNVEPNL RPKLLLKHNL FLLDNIVKPI IAFYYKPIKT LNGHEIKFIR DATA SEQUENCE KEEYISFESK VFHKLKKMKY LVEVQDEVKP RGVLNIIPKQ DNFRAIVSIF DATA SEQUENCE PDSARKPFFK LLTSKIYKVL EEKYKTSGSL YTCWSEFTQK TQGQIYGIKV DATA SEQUENCE DIRDAYGNVK IPVLCKLIQS IPTHLLDSEK KNFIVDHISN QFVAFRRKIY DATA SEQUENCE KWNHGLLQGD PLSGCLCELY MAFMDRLYFS NLDKDAFIHR TVDDYFFCSP DATA SEQUENCE HPHKVYDFEL LIKGVYQVNP TKTRTNLPTH RHPQDEIPYC GKIFNLTTRQ DATA SEQUENCE VRTLYKLPPN YEIRHKFKLW NFNNQISDDN PARFLQKAMD FPFICNSFTK DATA SEQUENCE FEFNTVFNDQ RTVFANFYDA MICVAYKFDA AMMALRTSFL VNDFGFIWLV DATA SEQUENCE LSSTVRAYAS RAFKKIVTYK GGKYRKVTFQ CLKSIAWRAF LAVLKRRTEI DATA SEQUENCE YKGLIDRIKS REKLTMKFHD GEVDASYFCK LPEKFRFVKI NRKASI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.078 176.300 -0.371 0.000 1.140 1 M CA 0.000 55.169 55.300 -0.218 0.000 0.988 1 M CB 0.000 32.531 32.600 -0.115 0.000 1.302 2 V N 2.467 122.144 119.914 -0.396 0.000 2.294 2 V HA 0.357 4.466 4.120 -0.019 0.000 0.272 2 V C 0.113 175.989 176.094 -0.362 0.000 1.027 2 V CA -0.202 61.889 62.300 -0.348 0.000 0.823 2 V CB 0.306 32.038 31.823 -0.152 0.000 1.030 2 V HN 0.427 nan 8.190 nan 0.000 0.457 3 H N 2.345 121.347 119.070 -0.115 0.000 2.639 3 H HA 0.299 4.844 4.556 -0.019 0.000 0.267 3 H C 0.061 175.534 175.328 0.242 0.000 0.958 3 H CA 0.157 56.245 56.048 0.067 0.000 1.221 3 H CB 0.281 30.099 29.762 0.093 0.000 1.446 3 H HN 0.554 nan 8.280 nan 0.000 0.512 4 Y N -0.010 120.349 120.300 0.098 0.000 2.352 4 Y HA 0.198 4.737 4.550 -0.019 0.000 0.326 4 Y C -0.702 175.365 175.900 0.277 0.000 1.166 4 Y CA -1.390 56.771 58.100 0.101 0.000 1.182 4 Y CB 1.184 39.719 38.460 0.125 0.000 1.216 4 Y HN 0.067 nan 8.280 nan 0.000 0.474 5 Y N 3.446 123.875 120.300 0.215 0.000 2.335 5 Y HA 0.414 4.953 4.550 -0.018 0.000 0.338 5 Y C -0.392 175.530 175.900 0.037 0.000 0.977 5 Y CA -1.512 56.677 58.100 0.148 0.000 1.114 5 Y CB 0.694 39.181 38.460 0.046 0.000 1.182 5 Y HN 0.542 nan 8.280 nan 0.000 0.463 6 R N 5.877 126.066 120.500 -0.518 0.000 2.490 6 R HA 0.247 4.575 4.340 -0.019 0.000 0.280 6 R C 0.452 176.310 176.300 -0.737 0.000 1.077 6 R CA -0.302 55.468 56.100 -0.550 0.000 1.065 6 R CB 0.821 30.784 30.300 -0.563 0.000 1.003 6 R HN 0.878 nan 8.270 nan 0.000 0.470 7 L N 0.774 121.743 121.223 -0.422 0.000 2.558 7 L HA 0.061 4.390 4.340 -0.019 0.000 0.225 7 L C 1.034 177.781 176.870 -0.206 0.000 1.128 7 L CA 0.136 54.809 54.840 -0.280 0.000 0.868 7 L CB 0.083 42.041 42.059 -0.169 0.000 1.006 7 L HN 0.536 nan 8.230 nan 0.000 0.454 8 S N 0.227 115.779 115.700 -0.246 0.000 2.552 8 S HA 0.017 4.476 4.470 -0.019 0.000 0.289 8 S C 1.196 175.714 174.600 -0.137 0.000 1.304 8 S CA -0.540 57.550 58.200 -0.182 0.000 1.063 8 S CB 0.684 63.746 63.200 -0.230 0.000 0.848 8 S HN 0.120 nan 8.310 nan 0.000 0.499 9 L N 5.506 126.695 121.223 -0.056 0.000 2.191 9 L HA -0.010 4.319 4.340 -0.019 0.000 0.212 9 L C 2.261 179.101 176.870 -0.051 0.000 1.103 9 L CA 1.675 56.504 54.840 -0.019 0.000 0.769 9 L CB -0.608 41.485 42.059 0.056 0.000 0.908 9 L HN 0.704 nan 8.230 nan 0.000 0.438 10 K N -1.053 119.295 120.400 -0.086 0.000 2.152 10 K HA -0.129 4.180 4.320 -0.019 0.000 0.206 10 K C 1.915 178.462 176.600 -0.089 0.000 1.048 10 K CA 1.544 57.779 56.287 -0.087 0.000 0.933 10 K CB -0.260 32.174 32.500 -0.111 0.000 0.721 10 K HN 0.262 nan 8.250 nan 0.000 0.447 11 S N 1.063 116.689 115.700 -0.122 0.000 2.555 11 S HA -0.080 4.379 4.470 -0.019 0.000 0.230 11 S C 0.780 175.341 174.600 -0.066 0.000 0.978 11 S CA 0.054 58.186 58.200 -0.114 0.000 0.934 11 S CB -0.360 62.728 63.200 -0.187 0.000 0.766 11 S HN 0.353 nan 8.310 nan 0.000 0.533 12 R N 1.886 122.353 120.500 -0.056 0.000 2.697 12 R HA 0.035 4.364 4.340 -0.019 0.000 0.265 12 R C -0.470 175.804 176.300 -0.045 0.000 1.009 12 R CA 0.560 56.635 56.100 -0.043 0.000 1.099 12 R CB 0.251 30.537 30.300 -0.024 0.000 0.965 12 R HN 0.227 nan 8.270 nan 0.000 0.428 13 Q N 1.479 121.238 119.800 -0.069 0.000 2.351 13 Q HA 0.233 4.562 4.340 -0.019 0.000 0.273 13 Q C -1.109 174.855 176.000 -0.061 0.000 1.077 13 Q CA -0.908 54.853 55.803 -0.071 0.000 0.843 13 Q CB 2.176 30.852 28.738 -0.103 0.000 1.367 13 Q HN 0.523 nan 8.270 nan 0.000 0.449 14 K N 1.249 121.628 120.400 -0.035 0.000 2.315 14 K HA 0.334 4.642 4.320 -0.019 0.000 0.291 14 K C -0.836 175.750 176.600 -0.024 0.000 1.074 14 K CA -0.172 56.109 56.287 -0.010 0.000 0.936 14 K CB 0.320 32.820 32.500 -0.000 0.000 1.049 14 K HN 0.682 nan 8.250 nan 0.000 0.471 15 A N 6.562 129.382 122.820 -0.001 0.000 2.546 15 A HA 0.168 4.477 4.320 -0.019 0.000 0.243 15 A C -1.845 175.761 177.584 0.037 0.000 1.063 15 A CA -1.002 51.033 52.037 -0.003 0.000 0.757 15 A CB -0.351 18.716 19.000 0.112 0.000 0.991 15 A HN 0.695 nan 8.150 nan 0.000 0.503 16 P HA 0.208 nan 4.420 nan 0.000 0.277 16 P C 0.365 177.705 177.300 0.067 0.000 1.276 16 P CA -0.405 62.739 63.100 0.073 0.000 0.788 16 P CB 0.663 32.431 31.700 0.113 0.000 1.114 17 K N -0.370 120.055 120.400 0.042 0.000 2.044 17 K HA 0.099 4.408 4.320 -0.019 0.000 0.204 17 K C 1.225 177.840 176.600 0.025 0.000 1.049 17 K CA 1.213 57.514 56.287 0.024 0.000 0.945 17 K CB -0.494 32.011 32.500 0.008 0.000 0.724 17 K HN 0.600 nan 8.250 nan 0.000 0.440 18 I N -2.426 118.158 120.570 0.024 0.000 2.969 18 I HA 0.339 4.498 4.170 -0.019 0.000 0.307 18 I C 0.052 176.169 176.117 -0.001 0.000 1.149 18 I CA -1.545 59.755 61.300 -0.000 0.000 1.008 18 I CB 2.051 40.043 38.000 -0.013 0.000 1.232 18 I HN -0.229 nan 8.210 nan 0.000 0.435 19 V N 1.418 121.290 119.914 -0.071 0.000 3.083 19 V HA 0.502 4.611 4.120 -0.019 0.000 0.306 19 V C 0.067 176.164 176.094 0.006 0.000 1.077 19 V CA -0.202 62.043 62.300 -0.093 0.000 1.073 19 V CB 0.897 32.518 31.823 -0.337 0.000 1.081 19 V HN 1.099 nan 8.190 nan 0.000 0.474 20 N N 1.359 120.108 118.700 0.082 0.000 2.495 20 N HA 0.276 5.005 4.740 -0.019 0.000 0.294 20 N C 0.974 176.500 175.510 0.026 0.000 1.276 20 N CA -0.020 53.062 53.050 0.054 0.000 0.973 20 N CB 0.295 38.817 38.487 0.059 0.000 1.143 20 N HN 0.563 nan 8.380 nan 0.000 0.589 21 S N -0.664 115.034 115.700 -0.004 0.000 2.387 21 S HA -0.196 4.263 4.470 -0.019 0.000 0.230 21 S C 1.409 175.973 174.600 -0.061 0.000 1.035 21 S CA 1.366 59.553 58.200 -0.022 0.000 1.014 21 S CB -0.506 62.679 63.200 -0.025 0.000 0.836 21 S HN 0.509 nan 8.310 nan 0.000 0.466 22 K N -0.357 119.954 120.400 -0.148 0.000 2.211 22 K HA -0.064 4.245 4.320 -0.019 0.000 0.204 22 K C -0.124 176.238 176.600 -0.397 0.000 1.047 22 K CA 0.999 57.086 56.287 -0.332 0.000 0.935 22 K CB -0.075 32.082 32.500 -0.572 0.000 0.728 22 K HN 0.376 nan 8.250 nan 0.000 0.452 23 Y N -0.073 120.155 120.300 -0.120 0.000 2.528 23 Y HA 0.204 4.743 4.550 -0.018 0.000 0.335 23 Y C 0.484 176.391 175.900 0.011 0.000 1.093 23 Y CA -1.649 56.350 58.100 -0.168 0.000 1.134 23 Y CB 0.662 38.824 38.460 -0.496 0.000 1.253 23 Y HN -0.104 nan 8.280 nan 0.000 0.478 24 N N 0.055 118.998 118.700 0.404 0.000 2.525 24 N HA 0.001 4.730 4.740 -0.019 0.000 0.271 24 N C 0.484 175.953 175.510 -0.068 0.000 1.194 24 N CA 0.308 53.401 53.050 0.073 0.000 0.964 24 N CB 1.325 39.721 38.487 -0.152 0.000 1.126 24 N HN 0.705 nan 8.380 nan 0.000 0.452 25 S N 3.076 118.734 115.700 -0.070 0.000 2.440 25 S HA -0.094 4.365 4.470 -0.019 0.000 0.238 25 S C 1.872 176.385 174.600 -0.146 0.000 1.010 25 S CA -0.010 58.134 58.200 -0.093 0.000 0.972 25 S CB -0.090 63.079 63.200 -0.053 0.000 0.774 25 S HN 0.581 nan 8.310 nan 0.000 0.501 26 I N 1.989 122.435 120.570 -0.206 0.000 2.236 26 I HA -0.196 3.962 4.170 -0.019 0.000 0.249 26 I C 1.828 177.787 176.117 -0.263 0.000 1.102 26 I CA 1.444 62.593 61.300 -0.252 0.000 1.365 26 I CB -0.818 36.919 38.000 -0.437 0.000 1.051 26 I HN 0.347 nan 8.210 nan 0.000 0.420 27 L N 0.117 121.151 121.223 -0.316 0.000 2.093 27 L HA -0.230 4.099 4.340 -0.019 0.000 0.208 27 L C 2.097 178.831 176.870 -0.226 0.000 1.085 27 L CA 0.999 55.630 54.840 -0.347 0.000 0.755 27 L CB -0.827 40.896 42.059 -0.560 0.000 0.904 27 L HN 0.267 nan 8.230 nan 0.000 0.435 28 N N 0.614 119.206 118.700 -0.181 0.000 2.192 28 N HA -0.186 4.543 4.740 -0.019 0.000 0.188 28 N C 1.796 177.266 175.510 -0.068 0.000 1.013 28 N CA 1.405 54.393 53.050 -0.102 0.000 0.863 28 N CB -0.300 38.138 38.487 -0.082 0.000 0.990 28 N HN 0.354 nan 8.380 nan 0.000 0.430 29 I N 0.944 121.465 120.570 -0.082 0.000 2.142 29 I HA -0.226 3.933 4.170 -0.019 0.000 0.240 29 I C 2.345 178.437 176.117 -0.041 0.000 1.078 29 I CA 1.214 62.480 61.300 -0.055 0.000 1.343 29 I CB -0.406 37.558 38.000 -0.060 0.000 1.046 29 I HN 0.043 nan 8.210 nan 0.000 0.405 30 A N 0.743 123.517 122.820 -0.076 0.000 1.940 30 A HA -0.166 4.143 4.320 -0.019 0.000 0.219 30 A C 2.328 179.927 177.584 0.026 0.000 1.176 30 A CA 1.550 53.554 52.037 -0.055 0.000 0.631 30 A CB -0.904 18.005 19.000 -0.151 0.000 0.814 30 A HN 0.406 nan 8.150 nan 0.000 0.446 31 L N -1.055 120.187 121.223 0.032 0.000 2.093 31 L HA -0.164 4.165 4.340 -0.019 0.000 0.208 31 L C 2.579 179.500 176.870 0.085 0.000 1.085 31 L CA 1.718 56.622 54.840 0.105 0.000 0.755 31 L CB -0.312 41.798 42.059 0.086 0.000 0.904 31 L HN 0.375 nan 8.230 nan 0.000 0.435 32 K N 0.560 120.979 120.400 0.031 0.000 2.057 32 K HA -0.157 4.152 4.320 -0.019 0.000 0.207 32 K C 1.825 178.438 176.600 0.021 0.000 1.049 32 K CA 1.532 57.825 56.287 0.009 0.000 0.931 32 K CB -0.154 32.342 32.500 -0.006 0.000 0.714 32 K HN 0.173 nan 8.250 nan 0.000 0.440 33 N N -0.020 118.708 118.700 0.045 0.000 2.166 33 N HA -0.143 4.586 4.740 -0.019 0.000 0.186 33 N C 1.512 177.096 175.510 0.124 0.000 1.019 33 N CA 1.062 54.150 53.050 0.064 0.000 0.856 33 N CB -0.444 38.079 38.487 0.060 0.000 0.993 33 N HN 0.208 nan 8.380 nan 0.000 0.426 34 F N 2.501 122.429 119.950 -0.036 0.000 2.134 34 F HA -0.024 4.492 4.527 -0.019 0.000 0.299 34 F C 2.168 177.906 175.800 -0.103 0.000 1.097 34 F CA 1.215 59.180 58.000 -0.059 0.000 1.264 34 F CB -0.227 38.732 39.000 -0.068 0.000 1.001 34 F HN -0.094 nan 8.300 nan 0.000 0.479 35 R N -0.373 120.001 120.500 -0.210 0.000 2.070 35 R HA -0.163 4.166 4.340 -0.019 0.000 0.233 35 R C 2.132 178.306 176.300 -0.209 0.000 1.137 35 R CA 1.543 57.452 56.100 -0.318 0.000 0.945 35 R CB -0.890 29.304 30.300 -0.177 0.000 0.845 35 R HN 0.253 nan 8.270 nan 0.000 0.430 36 L N 0.729 121.897 121.223 -0.091 0.000 2.013 36 L HA -0.275 4.053 4.340 -0.019 0.000 0.212 36 L C 2.702 179.570 176.870 -0.004 0.000 1.073 36 L CA 1.557 56.373 54.840 -0.040 0.000 0.753 36 L CB -1.103 40.947 42.059 -0.015 0.000 0.890 36 L HN 0.356 nan 8.230 nan 0.000 0.432 37 C N -0.148 119.164 119.300 0.021 0.000 2.413 37 C HA -0.214 4.235 4.460 -0.019 0.000 0.276 37 C C 2.856 177.898 174.990 0.086 0.000 1.248 37 C CA 1.032 60.120 59.018 0.117 0.000 1.742 37 C CB -0.755 27.100 27.740 0.192 0.000 2.017 37 C HN 0.486 nan 8.230 nan 0.000 0.481 38 K N 0.205 120.485 120.400 -0.200 0.000 2.097 38 K HA -0.104 4.205 4.320 -0.019 0.000 0.205 38 K C 2.170 178.716 176.600 -0.090 0.000 1.050 38 K CA 1.298 57.335 56.287 -0.417 0.000 0.938 38 K CB -0.196 31.660 32.500 -1.074 0.000 0.718 38 K HN 0.549 nan 8.250 nan 0.000 0.442 39 K N 0.216 120.578 120.400 -0.063 0.000 2.362 39 K HA -0.086 4.223 4.320 -0.019 0.000 0.200 39 K C 0.640 177.311 176.600 0.119 0.000 1.046 39 K CA 0.425 56.723 56.287 0.018 0.000 0.952 39 K CB -0.072 32.423 32.500 -0.009 0.000 0.753 39 K HN 0.310 nan 8.250 nan 0.000 0.466 40 H N 1.699 120.795 119.070 0.044 0.000 2.604 40 H HA 0.107 4.652 4.556 -0.018 0.000 0.306 40 H C -0.734 174.655 175.328 0.101 0.000 1.075 40 H CA -0.489 55.597 56.048 0.063 0.000 1.357 40 H CB 0.607 30.403 29.762 0.057 0.000 1.426 40 H HN -0.237 nan 8.280 nan 0.000 0.470 41 K N 5.040 125.319 120.400 -0.200 0.000 2.263 41 K HA 0.218 4.527 4.320 -0.019 0.000 0.272 41 K C -0.516 175.855 176.600 -0.382 0.000 1.033 41 K CA -0.612 55.548 56.287 -0.211 0.000 0.884 41 K CB 1.547 34.019 32.500 -0.048 0.000 1.107 41 K HN 0.649 nan 8.250 nan 0.000 0.460 42 T N -0.417 113.936 114.554 -0.334 0.000 2.876 42 T HA 0.378 4.717 4.350 -0.019 0.000 0.289 42 T C 0.588 175.227 174.700 -0.100 0.000 1.014 42 T CA -1.010 60.954 62.100 -0.225 0.000 0.986 42 T CB 2.084 70.817 68.868 -0.226 0.000 1.021 42 T HN 0.310 nan 8.240 nan 0.000 0.458 43 K N 0.880 121.247 120.400 -0.056 0.000 2.522 43 K HA 0.061 4.370 4.320 -0.019 0.000 0.194 43 K C 0.444 177.028 176.600 -0.026 0.000 1.026 43 K CA 0.161 56.429 56.287 -0.032 0.000 1.119 43 K CB 0.015 32.505 32.500 -0.016 0.000 0.856 43 K HN 0.569 nan 8.250 nan 0.000 0.513 44 K N 1.226 121.606 120.400 -0.034 0.000 2.274 44 K HA 0.344 4.653 4.320 -0.019 0.000 0.262 44 K C -2.621 173.954 176.600 -0.041 0.000 0.961 44 K CA -1.976 54.297 56.287 -0.025 0.000 0.833 44 K CB 0.964 33.460 32.500 -0.008 0.000 1.102 44 K HN -0.256 nan 8.250 nan 0.000 0.436 45 P HA -0.125 nan 4.420 nan 0.000 0.264 45 P C -0.109 177.154 177.300 -0.061 0.000 1.179 45 P CA -0.392 62.685 63.100 -0.038 0.000 0.763 45 P CB 0.444 32.140 31.700 -0.007 0.000 0.806 46 V N 0.456 120.307 119.914 -0.104 0.000 2.407 46 V HA 0.326 4.435 4.120 -0.019 0.000 0.278 46 V C -0.154 175.917 176.094 -0.038 0.000 1.037 46 V CA -0.519 61.690 62.300 -0.152 0.000 0.900 46 V CB 1.241 32.794 31.823 -0.450 0.000 0.983 46 V HN 0.381 nan 8.190 nan 0.000 0.459 47 Q N 3.896 123.679 119.800 -0.028 0.000 2.347 47 Q HA 0.422 4.750 4.340 -0.019 0.000 0.262 47 Q C 0.427 176.432 176.000 0.009 0.000 0.980 47 Q CA -0.563 55.241 55.803 0.001 0.000 0.867 47 Q CB 2.228 30.961 28.738 -0.009 0.000 1.242 47 Q HN 0.876 nan 8.270 nan 0.000 0.453 48 I N 2.113 122.705 120.570 0.037 0.000 2.179 48 I HA -0.306 3.853 4.170 -0.019 0.000 0.242 48 I C 1.879 178.041 176.117 0.075 0.000 1.088 48 I CA 1.111 62.455 61.300 0.073 0.000 1.357 48 I CB -0.232 37.817 38.000 0.083 0.000 1.051 48 I HN 0.577 nan 8.210 nan 0.000 0.409 49 L N 0.369 121.615 121.223 0.039 0.000 1.997 49 L HA -0.295 4.034 4.340 -0.019 0.000 0.216 49 L C 2.619 179.448 176.870 -0.068 0.000 1.074 49 L CA 2.412 57.249 54.840 -0.005 0.000 0.763 49 L CB -1.865 40.159 42.059 -0.059 0.000 0.890 49 L HN 0.329 nan 8.230 nan 0.000 0.434 50 A N -1.138 121.656 122.820 -0.045 0.000 1.877 50 A HA -0.182 4.127 4.320 -0.019 0.000 0.216 50 A C 2.401 179.989 177.584 0.006 0.000 1.186 50 A CA 1.657 53.670 52.037 -0.040 0.000 0.620 50 A CB -0.760 18.225 19.000 -0.025 0.000 0.822 50 A HN 0.398 nan 8.150 nan 0.000 0.443 51 L N -1.068 120.179 121.223 0.040 0.000 2.012 51 L HA -0.204 4.125 4.340 -0.019 0.000 0.210 51 L C 2.475 179.419 176.870 0.122 0.000 1.073 51 L CA 0.912 55.802 54.840 0.083 0.000 0.748 51 L CB -0.433 41.686 42.059 0.100 0.000 0.891 51 L HN 0.305 nan 8.230 nan 0.000 0.431 52 L N -0.527 120.791 121.223 0.158 0.000 2.083 52 L HA -0.229 4.100 4.340 -0.019 0.000 0.209 52 L C 2.439 179.460 176.870 0.253 0.000 1.083 52 L CA 1.654 56.640 54.840 0.244 0.000 0.752 52 L CB -0.862 41.452 42.059 0.425 0.000 0.899 52 L HN 0.311 nan 8.230 nan 0.000 0.433 53 Q N -0.932 118.949 119.800 0.135 0.000 2.541 53 Q HA -0.138 4.191 4.340 -0.019 0.000 0.215 53 Q C 1.538 177.592 176.000 0.090 0.000 0.977 53 Q CA 0.713 56.565 55.803 0.082 0.000 0.934 53 Q CB 0.118 28.789 28.738 -0.112 0.000 0.988 53 Q HN 0.606 nan 8.270 nan 0.000 0.521 54 E N -0.449 119.804 120.200 0.089 0.000 2.340 54 E HA 0.028 4.367 4.350 -0.019 0.000 0.198 54 E C 1.506 178.156 176.600 0.083 0.000 0.961 54 E CA 0.211 56.656 56.400 0.075 0.000 0.905 54 E CB 0.402 30.140 29.700 0.063 0.000 0.884 54 E HN 0.309 nan 8.360 nan 0.000 0.491 55 I N 1.212 121.845 120.570 0.106 0.000 2.296 55 I HA -0.053 4.106 4.170 -0.019 0.000 0.242 55 I C 0.971 177.117 176.117 0.049 0.000 1.087 55 I CA 0.602 61.957 61.300 0.091 0.000 1.393 55 I CB 0.247 38.318 38.000 0.117 0.000 1.093 55 I HN -0.062 nan 8.210 nan 0.000 0.421 56 I N 3.639 124.248 120.570 0.064 0.000 2.308 56 I HA 0.149 4.308 4.170 -0.019 0.000 0.293 56 I C -2.091 174.072 176.117 0.077 0.000 1.078 56 I CA -1.865 59.426 61.300 -0.015 0.000 1.292 56 I CB 0.052 38.009 38.000 -0.071 0.000 1.423 56 I HN -0.070 nan 8.210 nan 0.000 0.493 57 P HA -0.002 nan 4.420 nan 0.000 0.269 57 P C 0.344 177.742 177.300 0.163 0.000 1.209 57 P CA -0.330 62.819 63.100 0.081 0.000 0.776 57 P CB 1.077 32.797 31.700 0.034 0.000 0.876 58 K N 1.536 122.056 120.400 0.200 0.000 2.280 58 K HA -0.116 4.193 4.320 -0.019 0.000 0.202 58 K C 1.803 178.554 176.600 0.251 0.000 1.047 58 K CA 1.615 58.075 56.287 0.289 0.000 0.942 58 K CB -0.207 32.413 32.500 0.201 0.000 0.739 58 K HN 0.531 nan 8.250 nan 0.000 0.457 59 S N -0.463 115.332 115.700 0.159 0.000 2.474 59 S HA -0.189 4.270 4.470 -0.019 0.000 0.235 59 S C 1.761 176.459 174.600 0.163 0.000 0.997 59 S CA 0.592 58.873 58.200 0.136 0.000 0.949 59 S CB -0.484 62.774 63.200 0.096 0.000 0.766 59 S HN 0.503 nan 8.310 nan 0.000 0.517 60 Y N 1.307 121.578 120.300 -0.048 0.000 2.314 60 Y HA 0.107 4.646 4.550 -0.018 0.000 0.293 60 Y C 1.272 177.110 175.900 -0.103 0.000 1.129 60 Y CA 1.083 59.082 58.100 -0.168 0.000 1.201 60 Y CB -0.159 37.928 38.460 -0.621 0.000 0.999 60 Y HN 0.270 nan 8.280 nan 0.000 0.541 61 F N -1.054 119.000 119.950 0.173 0.000 2.582 61 F HA 0.292 4.808 4.527 -0.019 0.000 0.290 61 F C 2.258 178.074 175.800 0.026 0.000 1.115 61 F CA 0.840 58.889 58.000 0.083 0.000 1.445 61 F CB -0.242 38.870 39.000 0.187 0.000 1.126 61 F HN 0.118 nan 8.300 nan 0.000 0.574 62 G N 0.113 109.038 108.800 0.209 0.000 2.990 62 G HA2 -0.312 3.637 3.960 -0.019 0.000 0.225 62 G HA3 -0.312 3.637 3.960 -0.019 0.000 0.225 62 G C 0.564 175.533 174.900 0.116 0.000 1.304 62 G CA 0.619 45.786 45.100 0.111 0.000 0.816 62 G HN 0.594 nan 8.290 nan 0.000 0.528 63 T N -3.069 111.566 114.554 0.135 0.000 2.906 63 T HA 0.650 4.989 4.350 -0.019 0.000 0.295 63 T C 1.069 175.822 174.700 0.089 0.000 1.075 63 T CA 0.806 62.960 62.100 0.090 0.000 1.005 63 T CB 1.715 70.613 68.868 0.050 0.000 1.136 63 T HN 0.355 nan 8.240 nan 0.000 0.498 64 T N 1.537 116.120 114.554 0.049 0.000 2.720 64 T HA -0.126 4.213 4.350 -0.019 0.000 0.268 64 T C 2.045 176.739 174.700 -0.009 0.000 1.037 64 T CA 2.252 64.362 62.100 0.017 0.000 1.144 64 T CB -0.816 68.055 68.868 0.005 0.000 0.864 64 T HN 0.831 nan 8.240 nan 0.000 0.444 65 T N 2.404 116.953 114.554 -0.008 0.000 2.684 65 T HA -0.121 4.218 4.350 -0.019 0.000 0.267 65 T C 2.048 176.711 174.700 -0.061 0.000 1.036 65 T CA 1.202 63.280 62.100 -0.036 0.000 1.148 65 T CB -0.417 68.430 68.868 -0.035 0.000 0.863 65 T HN 0.303 nan 8.240 nan 0.000 0.436 66 N N 1.199 119.899 118.700 -0.001 0.000 2.120 66 N HA -0.001 4.728 4.740 -0.019 0.000 0.188 66 N C 1.793 177.331 175.510 0.048 0.000 1.024 66 N CA 0.640 53.744 53.050 0.090 0.000 0.852 66 N CB -0.646 38.020 38.487 0.298 0.000 1.003 66 N HN 0.349 nan 8.380 nan 0.000 0.424 67 L N 0.984 122.108 121.223 -0.164 0.000 2.046 67 L HA -0.130 4.199 4.340 -0.019 0.000 0.208 67 L C 1.804 178.567 176.870 -0.177 0.000 1.077 67 L CA 1.572 56.005 54.840 -0.680 0.000 0.747 67 L CB -0.083 41.755 42.059 -0.369 0.000 0.896 67 L HN 0.046 nan 8.230 nan 0.000 0.432 68 K N -0.603 119.763 120.400 -0.057 0.000 2.148 68 K HA -0.110 4.199 4.320 -0.019 0.000 0.204 68 K C 2.202 178.813 176.600 0.017 0.000 1.050 68 K CA 1.025 57.321 56.287 0.014 0.000 0.942 68 K CB -0.039 32.446 32.500 -0.025 0.000 0.724 68 K HN 0.357 nan 8.250 nan 0.000 0.446 69 R N -0.242 120.226 120.500 -0.054 0.000 2.092 69 R HA -0.105 4.224 4.340 -0.019 0.000 0.231 69 R C 2.136 178.469 176.300 0.054 0.000 1.119 69 R CA 1.267 57.306 56.100 -0.102 0.000 0.970 69 R CB -0.256 29.783 30.300 -0.436 0.000 0.864 69 R HN 0.182 nan 8.270 nan 0.000 0.440 70 F N -0.056 119.902 119.950 0.013 0.000 2.186 70 F HA -0.163 4.353 4.527 -0.019 0.000 0.299 70 F C 1.393 177.105 175.800 -0.146 0.000 1.090 70 F CA 1.309 59.324 58.000 0.025 0.000 1.307 70 F CB -0.051 38.987 39.000 0.064 0.000 1.019 70 F HN -0.055 nan 8.300 nan 0.000 0.489 71 Y N 0.228 120.560 120.300 0.054 0.000 2.544 71 Y HA -0.021 4.518 4.550 -0.019 0.000 0.286 71 Y C 2.124 177.973 175.900 -0.085 0.000 1.141 71 Y CA 0.328 58.416 58.100 -0.020 0.000 1.299 71 Y CB -0.224 38.250 38.460 0.024 0.000 1.030 71 Y HN -0.130 nan 8.280 nan 0.000 0.543 72 K N -0.121 120.296 120.400 0.028 0.000 2.057 72 K HA -0.130 4.179 4.320 -0.019 0.000 0.207 72 K C 2.001 178.557 176.600 -0.073 0.000 1.049 72 K CA 1.239 57.517 56.287 -0.015 0.000 0.931 72 K CB -0.673 31.816 32.500 -0.019 0.000 0.714 72 K HN 0.213 nan 8.250 nan 0.000 0.440 73 V N 1.263 121.079 119.914 -0.164 0.000 2.295 73 V HA -0.202 3.907 4.120 -0.019 0.000 0.246 73 V C 2.548 178.515 176.094 -0.211 0.000 1.049 73 V CA 1.425 63.596 62.300 -0.215 0.000 1.024 73 V CB -0.549 31.065 31.823 -0.347 0.000 0.648 73 V HN -0.033 nan 8.190 nan 0.000 0.447 74 V N 0.096 119.842 119.914 -0.281 0.000 2.332 74 V HA -0.324 3.785 4.120 -0.019 0.000 0.248 74 V C 2.451 178.506 176.094 -0.065 0.000 1.055 74 V CA 2.398 64.601 62.300 -0.162 0.000 1.038 74 V CB -0.698 31.081 31.823 -0.072 0.000 0.651 74 V HN 0.664 nan 8.190 nan 0.000 0.450 75 E N 0.074 120.259 120.200 -0.026 0.000 2.153 75 E HA -0.250 4.089 4.350 -0.019 0.000 0.194 75 E C 2.260 178.838 176.600 -0.037 0.000 0.988 75 E CA 1.300 57.687 56.400 -0.021 0.000 0.811 75 E CB -0.021 29.680 29.700 0.001 0.000 0.746 75 E HN 0.577 nan 8.360 nan 0.000 0.466 76 K N 0.139 120.513 120.400 -0.044 0.000 2.025 76 K HA -0.111 4.198 4.320 -0.019 0.000 0.207 76 K C 2.172 178.756 176.600 -0.028 0.000 1.049 76 K CA 1.385 57.652 56.287 -0.034 0.000 0.933 76 K CB -0.138 32.331 32.500 -0.051 0.000 0.714 76 K HN 0.156 nan 8.250 nan 0.000 0.438 77 I N 1.349 121.888 120.570 -0.052 0.000 2.145 77 I HA -0.336 3.823 4.170 -0.019 0.000 0.244 77 I C 2.033 178.117 176.117 -0.055 0.000 1.075 77 I CA 1.402 62.677 61.300 -0.042 0.000 1.332 77 I CB -0.258 37.705 38.000 -0.062 0.000 1.033 77 I HN 0.145 nan 8.210 nan 0.000 0.410 78 L N -0.068 121.074 121.223 -0.134 0.000 2.362 78 L HA -0.123 4.206 4.340 -0.019 0.000 0.219 78 L C 1.759 178.574 176.870 -0.092 0.000 1.134 78 L CA 1.424 56.096 54.840 -0.280 0.000 0.807 78 L CB -0.610 41.302 42.059 -0.244 0.000 0.927 78 L HN 0.443 nan 8.230 nan 0.000 0.447 79 T N -4.136 110.443 114.554 0.043 0.000 3.252 79 T HA 0.143 4.481 4.350 -0.019 0.000 0.286 79 T C 0.423 175.239 174.700 0.194 0.000 1.013 79 T CA -0.686 61.492 62.100 0.129 0.000 0.914 79 T CB -0.098 68.802 68.868 0.052 0.000 1.131 79 T HN 0.323 nan 8.240 nan 0.000 0.529 80 Q N 0.995 120.924 119.800 0.216 0.000 2.421 80 Q HA 0.505 4.834 4.340 -0.019 0.000 0.255 80 Q C -0.659 175.476 176.000 0.224 0.000 1.013 80 Q CA -0.362 55.539 55.803 0.163 0.000 0.895 80 Q CB 0.516 29.316 28.738 0.103 0.000 1.271 80 Q HN 0.132 nan 8.270 nan 0.000 0.460 81 S N 1.101 116.928 115.700 0.212 0.000 2.687 81 S HA 0.290 4.749 4.470 -0.019 0.000 0.283 81 S C -0.434 174.226 174.600 0.100 0.000 1.170 81 S CA -0.849 57.503 58.200 0.253 0.000 1.008 81 S CB 1.584 64.998 63.200 0.356 0.000 1.026 81 S HN 0.639 nan 8.310 nan 0.000 0.541 82 S N 0.972 116.716 115.700 0.074 0.000 2.558 82 S HA 0.218 4.677 4.470 -0.019 0.000 0.288 82 S C 0.211 174.815 174.600 0.007 0.000 1.318 82 S CA 0.111 58.245 58.200 -0.111 0.000 1.056 82 S CB -0.480 62.632 63.200 -0.147 0.000 0.853 82 S HN 0.688 nan 8.310 nan 0.000 0.505 83 F N -1.595 118.345 119.950 -0.017 0.000 2.590 83 F HA -0.204 4.312 4.527 -0.019 0.000 0.471 83 F C 0.719 176.532 175.800 0.022 0.000 0.551 83 F CA 1.048 59.046 58.000 -0.002 0.000 1.228 83 F CB -1.478 37.514 39.000 -0.013 0.000 1.862 83 F HN 0.647 nan 8.300 nan 0.000 0.271 84 E N 1.163 121.435 120.200 0.120 0.000 2.384 84 E HA 0.352 4.690 4.350 -0.019 0.000 0.266 84 E C -0.249 176.157 176.600 -0.323 0.000 1.012 84 E CA 0.361 56.748 56.400 -0.022 0.000 0.901 84 E CB 0.645 30.344 29.700 -0.001 0.000 0.967 84 E HN 0.371 nan 8.360 nan 0.000 0.435 85 C N 4.516 123.309 119.300 -0.844 0.000 2.973 85 C HA 0.659 5.108 4.460 -0.019 0.000 0.329 85 C C -0.248 173.836 174.990 -1.511 0.000 1.327 85 C CA -1.041 57.437 59.018 -0.900 0.000 1.632 85 C CB 0.961 28.344 27.740 -0.596 0.000 2.098 85 C HN 0.717 nan 8.230 nan 0.000 0.469 86 I N -1.237 118.792 120.570 -0.901 0.000 3.067 86 I HA 0.555 4.714 4.170 -0.019 0.000 0.312 86 I C -0.648 175.170 176.117 -0.497 0.000 1.073 86 I CA -0.477 60.327 61.300 -0.827 0.000 1.016 86 I CB 0.571 38.369 38.000 -0.337 0.000 1.227 86 I HN 0.756 nan 8.210 nan 0.000 0.456 87 H N 2.283 121.200 119.070 -0.254 0.000 2.848 87 H HA 0.246 4.791 4.556 -0.018 0.000 0.341 87 H C 1.098 176.451 175.328 0.041 0.000 1.060 87 H CA 0.239 56.279 56.048 -0.012 0.000 1.444 87 H CB 1.068 30.779 29.762 -0.084 0.000 1.446 87 H HN 0.508 nan 8.280 nan 0.000 0.583 88 L N 1.707 123.083 121.223 0.254 0.000 2.131 88 L HA -0.216 4.112 4.340 -0.019 0.000 0.210 88 L C 2.324 179.289 176.870 0.158 0.000 1.092 88 L CA 1.476 56.436 54.840 0.199 0.000 0.759 88 L CB -0.363 41.833 42.059 0.229 0.000 0.903 88 L HN 0.720 nan 8.230 nan 0.000 0.435 89 S N -1.345 114.429 115.700 0.124 0.000 2.419 89 S HA -0.162 4.296 4.470 -0.019 0.000 0.233 89 S C 1.901 176.332 174.600 -0.280 0.000 1.016 89 S CA 1.042 59.147 58.200 -0.157 0.000 0.974 89 S CB -0.688 62.458 63.200 -0.091 0.000 0.786 89 S HN 0.229 nan 8.310 nan 0.000 0.492 90 V N 1.339 121.220 119.914 -0.055 0.000 2.867 90 V HA 0.083 4.192 4.120 -0.019 0.000 0.260 90 V C 1.774 177.930 176.094 0.103 0.000 1.099 90 V CA 1.273 63.568 62.300 -0.008 0.000 1.122 90 V CB -0.609 31.222 31.823 0.012 0.000 0.708 90 V HN 0.615 nan 8.190 nan 0.000 0.490 91 L N 0.449 121.739 121.223 0.112 0.000 2.591 91 L HA 0.102 4.431 4.340 -0.019 0.000 0.228 91 L C 1.835 178.889 176.870 0.306 0.000 1.133 91 L CA 0.926 55.910 54.840 0.240 0.000 0.880 91 L CB -0.403 41.743 42.059 0.144 0.000 1.033 91 L HN 0.640 nan 8.230 nan 0.000 0.450 92 H N -2.802 116.463 119.070 0.326 0.000 3.412 92 H HA 0.199 4.743 4.556 -0.019 0.000 0.233 92 H C 0.354 175.988 175.328 0.511 0.000 0.953 92 H CA -0.566 55.691 56.048 0.348 0.000 1.049 92 H CB 0.372 30.288 29.762 0.256 0.000 1.406 92 H HN 0.051 nan 8.280 nan 0.000 0.557 93 K N 1.385 121.790 120.400 0.008 0.000 2.448 93 K HA 0.159 4.468 4.320 -0.019 0.000 0.278 93 K C 0.044 176.736 176.600 0.153 0.000 1.009 93 K CA 0.801 57.153 56.287 0.109 0.000 0.995 93 K CB 0.678 33.136 32.500 -0.071 0.000 0.917 93 K HN 0.513 nan 8.250 nan 0.000 0.481 94 C N 1.733 121.130 119.300 0.162 0.000 4.933 94 C HA -0.176 4.272 4.460 -0.019 0.000 0.249 94 C C 0.306 175.281 174.990 -0.025 0.000 1.406 94 C CA -0.126 58.919 59.018 0.044 0.000 1.505 94 C CB -2.923 24.787 27.740 -0.051 0.000 1.870 94 C HN 0.801 nan 8.230 nan 0.000 0.651 95 Y N 1.216 121.505 120.300 -0.019 0.000 2.480 95 Y HA 0.318 4.857 4.550 -0.019 0.000 0.338 95 Y C 0.725 176.470 175.900 -0.257 0.000 1.220 95 Y CA 1.020 58.981 58.100 -0.232 0.000 1.430 95 Y CB 0.240 38.375 38.460 -0.541 0.000 1.311 95 Y HN 0.210 nan 8.280 nan 0.000 0.575 96 D N 2.212 122.574 120.400 -0.063 0.000 2.453 96 D HA 0.034 4.662 4.640 -0.019 0.000 0.223 96 D C 0.003 176.243 176.300 -0.100 0.000 1.183 96 D CA 0.208 54.189 54.000 -0.032 0.000 0.933 96 D CB -0.164 40.630 40.800 -0.010 0.000 1.038 96 D HN 0.452 nan 8.370 nan 0.000 0.513 97 Y N 1.224 121.533 120.300 0.016 0.000 2.263 97 Y HA -0.081 4.458 4.550 -0.019 0.000 0.292 97 Y C 2.000 177.837 175.900 -0.105 0.000 1.130 97 Y CA 0.709 58.769 58.100 -0.067 0.000 1.179 97 Y CB 0.193 38.612 38.460 -0.067 0.000 0.998 97 Y HN 0.371 nan 8.280 nan 0.000 0.532 98 D N -0.513 119.932 120.400 0.075 0.000 2.351 98 D HA -0.064 4.564 4.640 -0.019 0.000 0.216 98 D C 1.581 177.867 176.300 -0.025 0.000 0.968 98 D CA 1.021 55.028 54.000 0.012 0.000 0.899 98 D CB 0.088 40.899 40.800 0.019 0.000 0.907 98 D HN 0.380 nan 8.370 nan 0.000 0.514 99 A N -0.141 122.656 122.820 -0.039 0.000 2.431 99 A HA 0.206 4.515 4.320 -0.019 0.000 0.239 99 A C 0.915 178.452 177.584 -0.079 0.000 1.230 99 A CA -0.308 51.705 52.037 -0.041 0.000 0.928 99 A CB 0.352 19.344 19.000 -0.014 0.000 1.006 99 A HN 0.051 nan 8.150 nan 0.000 0.520 100 I N 1.259 121.729 120.570 -0.168 0.000 2.308 100 I HA 0.172 4.331 4.170 -0.019 0.000 0.293 100 I C -1.716 174.201 176.117 -0.334 0.000 1.078 100 I CA -1.866 59.249 61.300 -0.307 0.000 1.292 100 I CB 1.463 39.124 38.000 -0.564 0.000 1.423 100 I HN 0.033 nan 8.210 nan 0.000 0.493 101 P HA -0.209 nan 4.420 nan 0.000 0.213 101 P C 1.438 178.684 177.300 -0.090 0.000 1.170 101 P CA 1.549 64.606 63.100 -0.073 0.000 0.902 101 P CB -0.145 31.581 31.700 0.043 0.000 0.789 102 W N -0.639 120.583 121.300 -0.131 0.000 2.632 102 W HA 0.010 4.659 4.660 -0.018 0.000 0.248 102 W C 0.684 177.121 176.519 -0.138 0.000 1.259 102 W CA 0.496 57.760 57.345 -0.135 0.000 1.288 102 W CB -1.567 27.790 29.460 -0.172 0.000 1.136 102 W HN -0.007 nan 8.180 nan 0.000 0.640 103 L N 0.714 121.582 121.223 -0.592 0.000 2.640 103 L HA 0.076 4.404 4.340 -0.019 0.000 0.230 103 L C 2.406 179.129 176.870 -0.246 0.000 1.123 103 L CA 0.098 54.630 54.840 -0.514 0.000 0.900 103 L CB -0.242 41.369 42.059 -0.747 0.000 1.146 103 L HN -0.115 nan 8.230 nan 0.000 0.484 104 Q N 1.267 120.965 119.800 -0.170 0.000 2.230 104 Q HA -0.123 4.206 4.340 -0.019 0.000 0.202 104 Q C 1.502 177.462 176.000 -0.066 0.000 0.963 104 Q CA 1.253 56.996 55.803 -0.100 0.000 0.866 104 Q CB -0.072 28.624 28.738 -0.070 0.000 0.931 104 Q HN 0.617 nan 8.270 nan 0.000 0.452 105 N N -1.619 117.050 118.700 -0.052 0.000 2.434 105 N HA 0.054 4.783 4.740 -0.019 0.000 0.196 105 N C -0.817 174.671 175.510 -0.036 0.000 1.183 105 N CA 0.004 53.036 53.050 -0.031 0.000 0.849 105 N CB 0.480 38.963 38.487 -0.008 0.000 0.992 105 N HN -0.116 nan 8.380 nan 0.000 0.460 106 V N 1.353 121.230 119.914 -0.061 0.000 2.588 106 V HA 0.163 4.271 4.120 -0.019 0.000 0.304 106 V C -0.267 175.781 176.094 -0.078 0.000 1.042 106 V CA -1.203 61.059 62.300 -0.065 0.000 0.877 106 V CB 1.825 33.602 31.823 -0.076 0.000 0.996 106 V HN 0.308 nan 8.190 nan 0.000 0.425 107 E N 5.839 125.999 120.200 -0.067 0.000 2.415 107 E HA 0.054 4.393 4.350 -0.019 0.000 0.263 107 E C -2.149 174.393 176.600 -0.097 0.000 0.995 107 E CA -1.309 55.048 56.400 -0.070 0.000 0.915 107 E CB 0.615 30.281 29.700 -0.057 0.000 0.951 107 E HN 0.286 nan 8.360 nan 0.000 0.449 108 P HA -0.286 nan 4.420 nan 0.000 0.219 108 P C 0.941 178.131 177.300 -0.184 0.000 1.158 108 P CA 2.439 65.455 63.100 -0.140 0.000 0.895 108 P CB -0.098 31.541 31.700 -0.102 0.000 0.792 109 N N -0.009 118.610 118.700 -0.135 0.000 2.272 109 N HA -0.145 4.584 4.740 -0.019 0.000 0.185 109 N C 1.027 176.448 175.510 -0.149 0.000 1.014 109 N CA 1.428 54.399 53.050 -0.132 0.000 0.870 109 N CB -1.484 36.950 38.487 -0.088 0.000 0.975 109 N HN 0.250 nan 8.380 nan 0.000 0.433 110 L N -4.610 116.528 121.223 -0.142 0.000 3.066 110 L HA 0.537 4.866 4.340 -0.019 0.000 0.265 110 L C 1.575 178.356 176.870 -0.148 0.000 1.232 110 L CA -0.428 54.334 54.840 -0.130 0.000 1.031 110 L CB 0.222 42.231 42.059 -0.084 0.000 1.379 110 L HN -0.160 nan 8.230 nan 0.000 0.563 111 R N 0.976 121.342 120.500 -0.224 0.000 2.062 111 R HA 0.034 4.363 4.340 -0.019 0.000 0.231 111 R C -0.435 175.746 176.300 -0.198 0.000 1.136 111 R CA 1.531 57.488 56.100 -0.238 0.000 0.948 111 R CB -1.368 28.736 30.300 -0.327 0.000 0.845 111 R HN 0.343 nan 8.270 nan 0.000 0.430 112 P HA -0.168 nan 4.420 nan 0.000 0.217 112 P C 0.474 177.702 177.300 -0.120 0.000 1.148 112 P CA 1.463 64.449 63.100 -0.190 0.000 0.828 112 P CB 0.109 31.598 31.700 -0.352 0.000 0.783 113 K N -0.997 119.321 120.400 -0.137 0.000 2.097 113 K HA -0.042 4.267 4.320 -0.019 0.000 0.205 113 K C 2.006 178.642 176.600 0.060 0.000 1.050 113 K CA 0.990 57.238 56.287 -0.065 0.000 0.938 113 K CB -0.938 31.523 32.500 -0.065 0.000 0.718 113 K HN 0.135 nan 8.250 nan 0.000 0.442 114 L N -0.164 121.116 121.223 0.096 0.000 2.044 114 L HA -0.103 4.226 4.340 -0.019 0.000 0.205 114 L C 2.082 179.211 176.870 0.432 0.000 1.075 114 L CA 0.467 55.470 54.840 0.271 0.000 0.747 114 L CB -0.323 41.856 42.059 0.200 0.000 0.903 114 L HN 0.125 nan 8.230 nan 0.000 0.435 115 L N -0.249 121.127 121.223 0.254 0.000 2.013 115 L HA -0.262 4.067 4.340 -0.019 0.000 0.212 115 L C 2.353 179.402 176.870 0.298 0.000 1.073 115 L CA 1.723 56.715 54.840 0.254 0.000 0.753 115 L CB -0.618 41.472 42.059 0.051 0.000 0.890 115 L HN 0.157 nan 8.230 nan 0.000 0.432 116 L N -0.156 121.213 121.223 0.243 0.000 2.012 116 L HA -0.264 4.065 4.340 -0.019 0.000 0.210 116 L C 2.581 179.596 176.870 0.240 0.000 1.073 116 L CA 2.175 57.154 54.840 0.233 0.000 0.748 116 L CB -0.874 41.300 42.059 0.191 0.000 0.891 116 L HN 0.370 nan 8.230 nan 0.000 0.431 117 K N -1.824 118.735 120.400 0.264 0.000 2.097 117 K HA -0.198 4.111 4.320 -0.019 0.000 0.206 117 K C 2.134 178.945 176.600 0.352 0.000 1.049 117 K CA 1.580 58.027 56.287 0.267 0.000 0.933 117 K CB -0.192 32.424 32.500 0.194 0.000 0.717 117 K HN 0.589 nan 8.250 nan 0.000 0.442 118 H N -0.476 118.808 119.070 0.356 0.000 2.415 118 H HA 0.020 4.565 4.556 -0.018 0.000 0.297 118 H C 1.760 177.230 175.328 0.237 0.000 1.048 118 H CA 1.089 57.318 56.048 0.300 0.000 1.365 118 H CB 0.067 30.019 29.762 0.318 0.000 1.421 118 H HN 0.381 nan 8.280 nan 0.000 0.533 119 N N 0.709 119.659 118.700 0.417 0.000 2.104 119 N HA -0.123 4.606 4.740 -0.019 0.000 0.190 119 N C 1.988 177.642 175.510 0.239 0.000 1.024 119 N CA 0.495 53.770 53.050 0.376 0.000 0.853 119 N CB 0.046 38.781 38.487 0.413 0.000 1.008 119 N HN 0.145 nan 8.380 nan 0.000 0.424 120 L N -0.090 121.216 121.223 0.139 0.000 2.042 120 L HA -0.198 4.131 4.340 -0.019 0.000 0.210 120 L C 2.152 179.044 176.870 0.037 0.000 1.076 120 L CA 1.106 55.950 54.840 0.006 0.000 0.749 120 L CB -0.437 41.643 42.059 0.035 0.000 0.893 120 L HN 0.213 nan 8.230 nan 0.000 0.432 121 F N 0.480 120.385 119.950 -0.074 0.000 2.069 121 F HA -0.268 4.248 4.527 -0.018 0.000 0.298 121 F C 2.255 177.940 175.800 -0.191 0.000 1.113 121 F CA 1.627 59.500 58.000 -0.211 0.000 1.214 121 F CB -0.118 38.573 39.000 -0.514 0.000 0.978 121 F HN -0.127 nan 8.300 nan 0.000 0.474 122 L N -0.631 120.633 121.223 0.068 0.000 2.042 122 L HA -0.260 4.069 4.340 -0.019 0.000 0.210 122 L C 2.378 179.229 176.870 -0.032 0.000 1.076 122 L CA 0.657 55.475 54.840 -0.036 0.000 0.749 122 L CB -0.786 41.181 42.059 -0.153 0.000 0.893 122 L HN 0.206 nan 8.230 nan 0.000 0.432 123 L N -0.366 120.887 121.223 0.049 0.000 2.017 123 L HA -0.241 4.088 4.340 -0.019 0.000 0.208 123 L C 2.200 179.047 176.870 -0.039 0.000 1.073 123 L CA 1.835 56.678 54.840 0.005 0.000 0.745 123 L CB -0.924 41.095 42.059 -0.067 0.000 0.894 123 L HN 0.263 nan 8.230 nan 0.000 0.432 124 D N -1.290 119.057 120.400 -0.089 0.000 2.234 124 D HA -0.064 4.565 4.640 -0.019 0.000 0.205 124 D C 1.618 177.770 176.300 -0.246 0.000 0.962 124 D CA 0.719 54.653 54.000 -0.111 0.000 0.855 124 D CB 0.114 40.854 40.800 -0.101 0.000 0.951 124 D HN 0.401 nan 8.370 nan 0.000 0.500 125 N N -0.471 117.979 118.700 -0.416 0.000 2.294 125 N HA 0.180 4.909 4.740 -0.019 0.000 0.186 125 N C 1.439 176.688 175.510 -0.436 0.000 1.107 125 N CA 0.118 52.875 53.050 -0.488 0.000 0.884 125 N CB 1.767 39.675 38.487 -0.965 0.000 1.030 125 N HN 0.224 nan 8.380 nan 0.000 0.482 126 I N -0.913 119.378 120.570 -0.466 0.000 3.990 126 I HA 0.014 4.173 4.170 -0.019 0.000 0.275 126 I C 1.760 177.549 176.117 -0.547 0.000 1.157 126 I CA 0.246 61.101 61.300 -0.742 0.000 1.338 126 I CB 0.227 37.929 38.000 -0.497 0.000 1.588 126 I HN -0.261 nan 8.210 nan 0.000 0.441 127 V N 1.716 121.482 119.914 -0.247 0.000 2.270 127 V HA -0.240 3.869 4.120 -0.019 0.000 0.245 127 V C 2.357 178.395 176.094 -0.092 0.000 1.043 127 V CA 1.988 64.222 62.300 -0.110 0.000 1.014 127 V CB -0.687 31.119 31.823 -0.029 0.000 0.645 127 V HN 0.302 nan 8.190 nan 0.000 0.447 128 K N -0.159 120.189 120.400 -0.087 0.000 2.025 128 K HA -0.093 4.216 4.320 -0.019 0.000 0.207 128 K C 0.011 176.605 176.600 -0.011 0.000 1.049 128 K CA 1.668 57.933 56.287 -0.037 0.000 0.933 128 K CB -1.281 31.205 32.500 -0.024 0.000 0.714 128 K HN 0.419 nan 8.250 nan 0.000 0.438 129 P HA -0.165 nan 4.420 nan 0.000 0.216 129 P C 1.328 178.740 177.300 0.187 0.000 1.150 129 P CA 1.082 64.219 63.100 0.061 0.000 0.837 129 P CB 0.075 31.802 31.700 0.045 0.000 0.786 130 I N -1.178 119.410 120.570 0.031 0.000 2.226 130 I HA -0.224 3.934 4.170 -0.019 0.000 0.245 130 I C 1.985 178.330 176.117 0.380 0.000 1.100 130 I CA 1.400 62.871 61.300 0.286 0.000 1.374 130 I CB -0.170 37.956 38.000 0.210 0.000 1.057 130 I HN -0.158 nan 8.210 nan 0.000 0.413 131 I N 0.807 121.525 120.570 0.246 0.000 2.179 131 I HA -0.282 3.877 4.170 -0.019 0.000 0.242 131 I C 2.630 178.940 176.117 0.322 0.000 1.088 131 I CA 1.474 62.937 61.300 0.272 0.000 1.357 131 I CB -0.533 37.487 38.000 0.032 0.000 1.051 131 I HN 0.216 nan 8.210 nan 0.000 0.409 132 A N -0.095 122.863 122.820 0.231 0.000 2.067 132 A HA -0.197 4.112 4.320 -0.019 0.000 0.219 132 A C 2.186 179.862 177.584 0.155 0.000 1.158 132 A CA 1.000 53.152 52.037 0.193 0.000 0.661 132 A CB -0.871 18.209 19.000 0.133 0.000 0.801 132 A HN 0.490 nan 8.150 nan 0.000 0.452 133 F N -1.140 118.816 119.950 0.010 0.000 2.163 133 F HA -0.105 4.411 4.527 -0.018 0.000 0.297 133 F C 1.794 177.422 175.800 -0.287 0.000 1.094 133 F CA 1.594 59.487 58.000 -0.178 0.000 1.290 133 F CB 0.035 38.857 39.000 -0.296 0.000 1.017 133 F HN 0.285 nan 8.300 nan 0.000 0.483 134 Y N -2.081 118.247 120.300 0.046 0.000 2.497 134 Y HA 0.193 4.731 4.550 -0.019 0.000 0.265 134 Y C -0.535 175.058 175.900 -0.512 0.000 1.111 134 Y CA -0.103 57.836 58.100 -0.268 0.000 1.288 134 Y CB -0.234 38.096 38.460 -0.216 0.000 1.082 134 Y HN -0.109 nan 8.280 nan 0.000 0.536 135 Y N -0.593 119.804 120.300 0.162 0.000 2.545 135 Y HA 0.485 5.024 4.550 -0.019 0.000 0.348 135 Y C -0.406 175.559 175.900 0.109 0.000 1.002 135 Y CA -1.828 56.366 58.100 0.157 0.000 1.039 135 Y CB 1.658 40.256 38.460 0.230 0.000 1.271 135 Y HN -0.415 nan 8.280 nan 0.000 0.467 136 K N 4.813 125.344 120.400 0.219 0.000 2.367 136 K HA 0.437 4.746 4.320 -0.019 0.000 0.263 136 K C -3.001 173.569 176.600 -0.049 0.000 1.000 136 K CA -2.521 53.755 56.287 -0.019 0.000 0.891 136 K CB 1.023 33.331 32.500 -0.319 0.000 1.117 136 K HN 0.170 nan 8.250 nan 0.000 0.443 137 P HA 0.143 nan 4.420 nan 0.000 0.276 137 P C -0.750 176.342 177.300 -0.347 0.000 1.243 137 P CA 0.009 62.873 63.100 -0.393 0.000 0.768 137 P CB 0.657 32.154 31.700 -0.338 0.000 0.856 138 I N 3.606 123.952 120.570 -0.373 0.000 2.436 138 I HA 0.241 4.400 4.170 -0.019 0.000 0.289 138 I C 0.388 176.355 176.117 -0.250 0.000 1.010 138 I CA -1.039 60.105 61.300 -0.260 0.000 1.098 138 I CB 1.854 39.737 38.000 -0.195 0.000 1.266 138 I HN 0.019 nan 8.210 nan 0.000 0.434 139 K N 3.460 123.746 120.400 -0.189 0.000 2.338 139 K HA 0.131 4.440 4.320 -0.019 0.000 0.290 139 K C 1.222 177.752 176.600 -0.117 0.000 1.069 139 K CA 0.000 56.195 56.287 -0.154 0.000 0.941 139 K CB 0.576 33.006 32.500 -0.116 0.000 1.023 139 K HN 0.694 nan 8.250 nan 0.000 0.477 140 T N 0.701 115.182 114.554 -0.121 0.000 3.055 140 T HA -0.044 4.295 4.350 -0.019 0.000 0.265 140 T C 1.001 175.659 174.700 -0.070 0.000 1.111 140 T CA 0.233 62.280 62.100 -0.088 0.000 1.118 140 T CB -0.128 68.694 68.868 -0.077 0.000 0.909 140 T HN 0.475 nan 8.240 nan 0.000 0.501 141 L N -0.274 120.906 121.223 -0.072 0.000 4.808 141 L HA -0.147 4.181 4.340 -0.019 0.000 0.396 141 L C 0.374 177.194 176.870 -0.082 0.000 0.811 141 L CA 0.933 55.732 54.840 -0.069 0.000 2.140 141 L CB -2.078 39.943 42.059 -0.064 0.000 1.363 141 L HN 0.453 nan 8.230 nan 0.000 0.611 142 N N 1.199 119.854 118.700 -0.075 0.000 2.498 142 N HA 0.409 5.138 4.740 -0.019 0.000 0.277 142 N C 1.137 176.625 175.510 -0.038 0.000 1.208 142 N CA 1.452 54.443 53.050 -0.098 0.000 1.029 142 N CB -0.281 38.128 38.487 -0.131 0.000 1.403 142 N HN 0.618 nan 8.380 nan 0.000 0.500 143 G N 3.142 111.877 108.800 -0.107 0.000 2.547 143 G HA2 -0.311 3.638 3.960 -0.019 0.000 0.271 143 G HA3 -0.311 3.638 3.960 -0.019 0.000 0.271 143 G C 0.099 174.860 174.900 -0.231 0.000 1.209 143 G CA 0.243 45.235 45.100 -0.180 0.000 0.959 143 G HN 0.810 nan 8.290 nan 0.000 0.563 144 H N 1.257 120.409 119.070 0.137 0.000 2.524 144 H HA 0.438 4.983 4.556 -0.018 0.000 0.299 144 H C 0.793 176.120 175.328 -0.001 0.000 1.074 144 H CA 0.443 56.566 56.048 0.125 0.000 1.115 144 H CB 0.362 30.269 29.762 0.242 0.000 1.522 144 H HN 0.589 nan 8.280 nan 0.000 0.543 145 E N 2.000 122.165 120.200 -0.058 0.000 2.265 145 E HA 0.072 4.411 4.350 -0.019 0.000 0.272 145 E C -0.531 175.843 176.600 -0.377 0.000 1.067 145 E CA -0.234 55.880 56.400 -0.477 0.000 0.900 145 E CB 0.424 29.940 29.700 -0.307 0.000 1.017 145 E HN 0.405 nan 8.360 nan 0.000 0.431 146 I N 5.012 125.308 120.570 -0.457 0.000 2.336 146 I HA 0.232 4.391 4.170 -0.019 0.000 0.292 146 I C 0.178 176.032 176.117 -0.439 0.000 0.991 146 I CA -0.578 60.474 61.300 -0.413 0.000 1.227 146 I CB 1.371 39.115 38.000 -0.427 0.000 1.366 146 I HN 0.416 nan 8.210 nan 0.000 0.466 147 K N 6.169 126.324 120.400 -0.408 0.000 2.244 147 K HA 0.497 4.806 4.320 -0.019 0.000 0.260 147 K C -1.362 175.020 176.600 -0.363 0.000 0.951 147 K CA -0.494 55.625 56.287 -0.280 0.000 0.826 147 K CB 1.124 33.528 32.500 -0.160 0.000 1.108 147 K HN 0.287 nan 8.250 nan 0.000 0.433 148 F N 5.287 125.180 119.950 -0.095 0.000 2.391 148 F HA 0.340 4.856 4.527 -0.018 0.000 0.359 148 F C 0.142 175.964 175.800 0.036 0.000 1.122 148 F CA -0.790 57.161 58.000 -0.082 0.000 1.120 148 F CB 0.711 39.552 39.000 -0.264 0.000 1.142 148 F HN 0.181 nan 8.300 nan 0.000 0.483 149 I N 4.266 124.994 120.570 0.264 0.000 2.412 149 I HA 0.306 4.465 4.170 -0.019 0.000 0.296 149 I C 0.320 176.656 176.117 0.365 0.000 0.987 149 I CA -1.095 60.359 61.300 0.257 0.000 1.180 149 I CB 1.481 39.545 38.000 0.107 0.000 1.340 149 I HN 0.454 nan 8.210 nan 0.000 0.455 150 R N 4.375 125.049 120.500 0.289 0.000 2.486 150 R HA -0.071 4.258 4.340 -0.019 0.000 0.303 150 R C 1.142 177.464 176.300 0.037 0.000 0.958 150 R CA 0.014 56.130 56.100 0.026 0.000 1.077 150 R CB 0.540 30.843 30.300 0.004 0.000 0.921 150 R HN 0.564 nan 8.270 nan 0.000 0.406 151 K N 3.007 123.377 120.400 -0.050 0.000 2.152 151 K HA -0.198 4.111 4.320 -0.019 0.000 0.206 151 K C 1.560 178.184 176.600 0.040 0.000 1.048 151 K CA 1.709 58.000 56.287 0.008 0.000 0.933 151 K CB 0.302 32.735 32.500 -0.112 0.000 0.721 151 K HN 0.543 nan 8.250 nan 0.000 0.447 152 E N 0.609 120.798 120.200 -0.018 0.000 2.072 152 E HA -0.224 4.115 4.350 -0.019 0.000 0.191 152 E C 1.627 178.247 176.600 0.033 0.000 0.985 152 E CA 1.352 57.746 56.400 -0.010 0.000 0.801 152 E CB -0.367 29.313 29.700 -0.032 0.000 0.750 152 E HN 0.485 nan 8.360 nan 0.000 0.452 153 E N 0.028 120.264 120.200 0.060 0.000 2.150 153 E HA -0.158 4.181 4.350 -0.019 0.000 0.193 153 E C 1.912 178.602 176.600 0.149 0.000 0.985 153 E CA 0.867 57.319 56.400 0.087 0.000 0.814 153 E CB -0.277 29.472 29.700 0.081 0.000 0.752 153 E HN 0.274 nan 8.360 nan 0.000 0.466 154 Y N 1.051 121.391 120.300 0.065 0.000 2.163 154 Y HA -0.198 4.342 4.550 -0.018 0.000 0.288 154 Y C 1.988 177.982 175.900 0.158 0.000 1.136 154 Y CA 1.167 59.342 58.100 0.125 0.000 1.147 154 Y CB -0.171 38.337 38.460 0.080 0.000 0.987 154 Y HN -0.088 nan 8.280 nan 0.000 0.509 155 I N -0.223 120.345 120.570 -0.004 0.000 2.208 155 I HA -0.308 3.851 4.170 -0.019 0.000 0.245 155 I C 2.910 178.949 176.117 -0.130 0.000 1.097 155 I CA 1.871 63.100 61.300 -0.118 0.000 1.363 155 I CB -0.990 36.991 38.000 -0.033 0.000 1.051 155 I HN 0.329 nan 8.210 nan 0.000 0.413 156 S N 0.112 115.780 115.700 -0.052 0.000 2.353 156 S HA -0.291 4.168 4.470 -0.019 0.000 0.222 156 S C 2.224 176.789 174.600 -0.059 0.000 1.035 156 S CA 1.860 60.032 58.200 -0.047 0.000 1.025 156 S CB -0.652 62.550 63.200 0.004 0.000 0.902 156 S HN 0.468 nan 8.310 nan 0.000 0.440 157 F N 2.090 121.944 119.950 -0.160 0.000 2.134 157 F HA 0.010 4.528 4.527 -0.016 0.000 0.299 157 F C 2.354 178.010 175.800 -0.240 0.000 1.097 157 F CA 2.127 60.029 58.000 -0.164 0.000 1.264 157 F CB -0.655 38.281 39.000 -0.108 0.000 1.001 157 F HN 0.368 nan 8.300 nan 0.000 0.479 158 E N -0.375 119.536 120.200 -0.481 0.000 2.153 158 E HA -0.170 4.169 4.350 -0.019 0.000 0.194 158 E C 2.161 178.558 176.600 -0.339 0.000 0.988 158 E CA 1.310 57.380 56.400 -0.551 0.000 0.811 158 E CB -0.141 29.211 29.700 -0.580 0.000 0.746 158 E HN 0.450 nan 8.360 nan 0.000 0.466 159 S N 0.435 115.973 115.700 -0.270 0.000 2.371 159 S HA -0.092 4.366 4.470 -0.019 0.000 0.224 159 S C 1.762 176.166 174.600 -0.326 0.000 1.029 159 S CA 0.758 58.835 58.200 -0.206 0.000 0.978 159 S CB -0.105 62.938 63.200 -0.262 0.000 0.833 159 S HN 0.218 nan 8.310 nan 0.000 0.466 160 K N 1.173 121.356 120.400 -0.362 0.000 2.103 160 K HA -0.090 4.219 4.320 -0.019 0.000 0.207 160 K C 1.797 178.183 176.600 -0.357 0.000 1.048 160 K CA 1.224 57.314 56.287 -0.327 0.000 0.930 160 K CB -0.140 32.205 32.500 -0.258 0.000 0.716 160 K HN 0.199 nan 8.250 nan 0.000 0.444 161 V N 0.866 120.464 119.914 -0.527 0.000 2.488 161 V HA -0.172 3.937 4.120 -0.019 0.000 0.246 161 V C 1.976 177.832 176.094 -0.397 0.000 1.046 161 V CA 1.345 63.252 62.300 -0.655 0.000 1.053 161 V CB -0.556 30.648 31.823 -1.031 0.000 0.679 161 V HN 0.295 nan 8.190 nan 0.000 0.458 162 F N 1.276 120.997 119.950 -0.382 0.000 2.075 162 F HA -0.212 4.307 4.527 -0.013 0.000 0.297 162 F C 2.454 178.186 175.800 -0.113 0.000 1.113 162 F CA 2.050 59.892 58.000 -0.265 0.000 1.218 162 F CB -0.686 38.248 39.000 -0.111 0.000 0.984 162 F HN 0.286 nan 8.300 nan 0.000 0.472 163 H N -0.772 118.093 119.070 -0.342 0.000 2.491 163 H HA -0.123 4.423 4.556 -0.017 0.000 0.290 163 H C 2.163 177.286 175.328 -0.342 0.000 1.050 163 H CA 1.039 56.861 56.048 -0.377 0.000 1.309 163 H CB 0.051 29.705 29.762 -0.180 0.000 1.392 163 H HN 0.313 nan 8.280 nan 0.000 0.554 164 K N 1.137 121.421 120.400 -0.193 0.000 2.098 164 K HA -0.043 4.266 4.320 -0.019 0.000 0.203 164 K C 2.114 178.553 176.600 -0.269 0.000 1.051 164 K CA 0.313 56.472 56.287 -0.214 0.000 0.957 164 K CB 0.163 32.539 32.500 -0.206 0.000 0.738 164 K HN 0.141 nan 8.250 nan 0.000 0.447 165 L N 1.141 122.189 121.223 -0.291 0.000 2.046 165 L HA -0.198 4.131 4.340 -0.019 0.000 0.208 165 L C 2.603 179.263 176.870 -0.351 0.000 1.077 165 L CA 1.412 56.097 54.840 -0.258 0.000 0.747 165 L CB -0.280 41.682 42.059 -0.161 0.000 0.896 165 L HN 0.187 nan 8.230 nan 0.000 0.432 166 K N 0.321 120.463 120.400 -0.431 0.000 2.025 166 K HA -0.231 4.078 4.320 -0.019 0.000 0.207 166 K C 2.248 178.659 176.600 -0.314 0.000 1.049 166 K CA 1.402 57.447 56.287 -0.404 0.000 0.933 166 K CB -0.007 32.145 32.500 -0.581 0.000 0.714 166 K HN 0.052 nan 8.250 nan 0.000 0.438 167 K N 0.241 120.460 120.400 -0.301 0.000 2.103 167 K HA -0.176 4.133 4.320 -0.019 0.000 0.207 167 K C 1.887 178.329 176.600 -0.263 0.000 1.048 167 K CA 1.468 57.610 56.287 -0.241 0.000 0.930 167 K CB 0.022 32.404 32.500 -0.196 0.000 0.716 167 K HN 0.126 nan 8.250 nan 0.000 0.444 168 M N 0.004 119.389 119.600 -0.358 0.000 2.294 168 M HA -0.129 4.340 4.480 -0.019 0.000 0.257 168 M C 1.707 177.734 176.300 -0.454 0.000 1.151 168 M CA 2.161 57.180 55.300 -0.467 0.000 1.088 168 M CB 0.028 32.171 32.600 -0.762 0.000 1.168 168 M HN 0.086 nan 8.290 nan 0.000 0.463 169 K N -2.970 117.068 120.400 -0.604 0.000 2.398 169 K HA 0.059 4.368 4.320 -0.019 0.000 0.176 169 K C 0.956 177.382 176.600 -0.291 0.000 1.870 169 K CA -0.071 55.996 56.287 -0.367 0.000 1.038 169 K CB -0.258 32.083 32.500 -0.266 0.000 1.717 169 K HN 0.083 nan 8.250 nan 0.000 0.546 170 Y N 1.420 121.482 120.300 -0.396 0.000 2.403 170 Y HA 0.169 4.705 4.550 -0.024 0.000 0.291 170 Y C 0.499 176.077 175.900 -0.536 0.000 1.143 170 Y CA 0.107 57.812 58.100 -0.659 0.000 1.257 170 Y CB 0.013 37.933 38.460 -0.901 0.000 0.984 170 Y HN 0.077 nan 8.280 nan 0.000 0.550 171 L N -0.097 121.027 121.223 -0.164 0.000 2.406 171 L HA 0.548 4.877 4.340 -0.019 0.000 0.270 171 L C -1.146 175.774 176.870 0.083 0.000 0.982 171 L CA -0.797 54.035 54.840 -0.014 0.000 0.843 171 L CB 1.752 43.723 42.059 -0.145 0.000 1.225 171 L HN -0.296 nan 8.230 nan 0.000 0.412 172 V N 3.809 123.850 119.914 0.212 0.000 2.577 172 V HA 0.414 4.523 4.120 -0.019 0.000 0.303 172 V C 0.122 176.300 176.094 0.140 0.000 1.042 172 V CA -0.910 61.485 62.300 0.157 0.000 0.872 172 V CB 1.844 33.689 31.823 0.037 0.000 0.998 172 V HN 0.681 nan 8.190 nan 0.000 0.423 173 E N 2.302 122.461 120.200 -0.068 0.000 2.404 173 E HA 0.342 4.680 4.350 -0.019 0.000 0.261 173 E C -1.003 175.483 176.600 -0.191 0.000 1.074 173 E CA -0.088 56.028 56.400 -0.473 0.000 0.917 173 E CB 1.734 31.100 29.700 -0.557 0.000 0.965 173 E HN 0.524 nan 8.360 nan 0.000 0.433 174 V N 5.631 125.441 119.914 -0.173 0.000 2.380 174 V HA 0.077 4.186 4.120 -0.019 0.000 0.272 174 V C 0.222 176.282 176.094 -0.056 0.000 1.011 174 V CA -0.072 62.191 62.300 -0.063 0.000 0.826 174 V CB 0.355 32.183 31.823 0.008 0.000 1.040 174 V HN 1.022 nan 8.190 nan 0.000 0.441 175 Q N 2.770 122.537 119.800 -0.056 0.000 2.500 175 Q HA -0.320 4.009 4.340 -0.019 0.000 0.411 175 Q C 0.280 176.266 176.000 -0.024 0.000 1.570 175 Q CA 2.781 58.565 55.803 -0.033 0.000 0.901 175 Q CB -0.780 27.949 28.738 -0.015 0.000 1.374 175 Q HN 0.831 nan 8.270 nan 0.000 0.973 176 D N -0.152 120.243 120.400 -0.008 0.000 2.387 176 D HA 0.379 5.008 4.640 -0.019 0.000 0.255 176 D C -0.338 175.972 176.300 0.016 0.000 1.081 176 D CA -0.312 53.691 54.000 0.005 0.000 0.994 176 D CB 1.216 42.021 40.800 0.008 0.000 1.127 176 D HN 0.280 nan 8.370 nan 0.000 0.513 177 E N -0.298 119.917 120.200 0.026 0.000 2.664 177 E HA 0.530 4.869 4.350 -0.019 0.000 0.245 177 E C -0.595 176.030 176.600 0.041 0.000 1.016 177 E CA -0.826 55.600 56.400 0.045 0.000 0.963 177 E CB 0.976 30.706 29.700 0.050 0.000 1.360 177 E HN 0.142 nan 8.360 nan 0.000 0.472 178 V N 0.952 120.899 119.914 0.055 0.000 6.170 178 V HA -0.239 3.870 4.120 -0.019 0.000 0.339 178 V C -0.483 175.631 176.094 0.035 0.000 0.403 178 V CA 1.667 63.993 62.300 0.043 0.000 0.699 178 V CB -2.173 29.661 31.823 0.019 0.000 0.340 178 V HN 0.827 nan 8.190 nan 0.000 1.356 179 K N -2.235 118.195 120.400 0.049 0.000 3.308 179 K HA 0.304 4.613 4.320 -0.019 0.000 0.160 179 K C -2.371 174.209 176.600 -0.033 0.000 1.001 179 K CA -0.320 55.952 56.287 -0.025 0.000 1.001 179 K CB 0.749 33.193 32.500 -0.093 0.000 0.660 179 K HN 0.355 nan 8.250 nan 0.000 0.399 180 P HA -0.055 nan 4.420 nan 0.000 0.214 180 P C 0.292 177.632 177.300 0.067 0.000 1.162 180 P CA 0.731 63.922 63.100 0.151 0.000 0.871 180 P CB 0.201 32.050 31.700 0.249 0.000 0.783 181 R N -1.899 118.581 120.500 -0.033 0.000 4.010 181 R HA -0.143 4.186 4.340 -0.019 0.000 0.409 181 R C -0.017 175.996 176.300 -0.479 0.000 1.120 181 R CA 0.796 56.803 56.100 -0.156 0.000 1.244 181 R CB -1.667 28.724 30.300 0.152 0.000 1.799 181 R HN 0.514 nan 8.270 nan 0.000 0.559 182 G N -1.303 107.099 108.800 -0.663 0.000 2.473 182 G HA2 0.396 4.345 3.960 -0.019 0.000 0.298 182 G HA3 0.396 4.345 3.960 -0.019 0.000 0.298 182 G C -1.802 172.955 174.900 -0.239 0.000 1.575 182 G CA -0.105 44.713 45.100 -0.470 0.000 0.846 182 G HN 0.337 nan 8.290 nan 0.000 0.585 183 V N 3.233 123.063 119.914 -0.140 0.000 2.384 183 V HA 0.755 4.864 4.120 -0.019 0.000 0.287 183 V C 0.152 176.278 176.094 0.053 0.000 1.020 183 V CA -0.910 61.411 62.300 0.034 0.000 0.850 183 V CB 1.008 32.893 31.823 0.102 0.000 0.987 183 V HN 0.922 nan 8.190 nan 0.000 0.436 184 L N 6.695 127.995 121.223 0.130 0.000 2.426 184 L HA 0.428 4.757 4.340 -0.019 0.000 0.271 184 L C 0.113 177.110 176.870 0.211 0.000 1.169 184 L CA 0.565 55.464 54.840 0.098 0.000 0.836 184 L CB 0.568 42.660 42.059 0.055 0.000 1.112 184 L HN 0.876 nan 8.230 nan 0.000 0.465 185 N N 4.482 123.251 118.700 0.115 0.000 2.430 185 N HA 0.364 5.093 4.740 -0.019 0.000 0.290 185 N C -1.250 174.358 175.510 0.163 0.000 1.063 185 N CA -0.829 52.328 53.050 0.179 0.000 0.883 185 N CB 1.148 39.701 38.487 0.109 0.000 1.465 185 N HN 0.411 nan 8.380 nan 0.000 0.493 186 I N 4.410 125.128 120.570 0.247 0.000 2.396 186 I HA 0.271 4.430 4.170 -0.019 0.000 0.289 186 I C -0.066 176.262 176.117 0.351 0.000 1.056 186 I CA -0.333 61.108 61.300 0.235 0.000 1.365 186 I CB 0.458 38.533 38.000 0.125 0.000 1.407 186 I HN 0.442 nan 8.210 nan 0.000 0.509 187 I N 8.727 129.489 120.570 0.320 0.000 2.378 187 I HA 0.344 4.503 4.170 -0.019 0.000 0.291 187 I C -2.286 174.053 176.117 0.370 0.000 0.992 187 I CA -2.823 58.653 61.300 0.295 0.000 1.154 187 I CB 1.468 39.552 38.000 0.140 0.000 1.315 187 I HN 0.150 nan 8.210 nan 0.000 0.448 188 P HA 0.182 nan 4.420 nan 0.000 0.271 188 P C -0.389 176.951 177.300 0.065 0.000 1.233 188 P CA -0.039 63.118 63.100 0.095 0.000 0.764 188 P CB 0.680 32.236 31.700 -0.240 0.000 0.825 189 K N 2.356 122.829 120.400 0.121 0.000 2.166 189 K HA 0.210 4.519 4.320 -0.019 0.000 0.245 189 K C 0.049 176.663 176.600 0.023 0.000 0.967 189 K CA -0.855 55.461 56.287 0.049 0.000 0.863 189 K CB 0.905 33.430 32.500 0.042 0.000 1.107 189 K HN 0.301 nan 8.250 nan 0.000 0.436 190 Q N 2.513 122.310 119.800 -0.005 0.000 2.275 190 Q HA -0.109 4.220 4.340 -0.019 0.000 0.293 190 Q C -0.492 175.518 176.000 0.015 0.000 1.129 190 Q CA 1.412 57.210 55.803 -0.008 0.000 0.971 190 Q CB 0.193 28.920 28.738 -0.019 0.000 1.098 190 Q HN 0.844 nan 8.270 nan 0.000 0.386 191 D N 1.976 122.394 120.400 0.031 0.000 2.705 191 D HA -0.195 4.434 4.640 -0.019 0.000 0.187 191 D C -0.289 176.081 176.300 0.118 0.000 1.015 191 D CA 1.711 55.747 54.000 0.061 0.000 1.030 191 D CB -0.236 40.586 40.800 0.037 0.000 1.100 191 D HN 0.610 nan 8.370 nan 0.000 0.439 192 N N -1.801 116.981 118.700 0.137 0.000 3.630 192 N HA 0.675 5.404 4.740 -0.019 0.000 0.345 192 N C -0.705 175.042 175.510 0.395 0.000 1.621 192 N CA 0.201 53.375 53.050 0.207 0.000 0.678 192 N CB 0.660 39.144 38.487 -0.006 0.000 2.628 192 N HN 0.116 nan 8.380 nan 0.000 0.616 193 F N -0.837 119.229 119.950 0.193 0.000 2.789 193 F HA 0.677 5.191 4.527 -0.022 0.000 0.319 193 F C -0.961 174.920 175.800 0.136 0.000 1.168 193 F CA -1.006 57.138 58.000 0.240 0.000 0.934 193 F CB 1.566 40.720 39.000 0.256 0.000 1.375 193 F HN 0.254 nan 8.300 nan 0.000 0.480 194 R N 1.322 122.017 120.500 0.325 0.000 2.508 194 R HA 0.733 5.062 4.340 -0.019 0.000 0.283 194 R C -2.003 174.425 176.300 0.214 0.000 1.120 194 R CA -0.726 55.455 56.100 0.135 0.000 0.958 194 R CB 1.878 32.194 30.300 0.026 0.000 1.215 194 R HN 1.209 nan 8.270 nan 0.000 0.427 195 A N 6.782 129.706 122.820 0.173 0.000 2.294 195 A HA 0.483 4.792 4.320 -0.019 0.000 0.316 195 A C 0.061 177.523 177.584 -0.204 0.000 1.359 195 A CA -0.674 51.379 52.037 0.028 0.000 0.956 195 A CB -0.173 18.873 19.000 0.076 0.000 1.155 195 A HN 0.706 nan 8.150 nan 0.000 0.544 196 I N 0.513 120.984 120.570 -0.165 0.000 3.133 196 I HA 0.908 5.067 4.170 -0.019 0.000 0.311 196 I C -0.424 175.571 176.117 -0.204 0.000 1.072 196 I CA -1.305 59.865 61.300 -0.217 0.000 1.015 196 I CB 2.244 40.156 38.000 -0.145 0.000 1.233 196 I HN 0.374 nan 8.210 nan 0.000 0.473 197 V N -0.511 119.282 119.914 -0.202 0.000 2.876 197 V HA 0.671 4.780 4.120 -0.019 0.000 0.312 197 V C -0.255 175.774 176.094 -0.108 0.000 1.085 197 V CA -0.392 61.816 62.300 -0.154 0.000 0.945 197 V CB 1.125 32.828 31.823 -0.200 0.000 1.017 197 V HN 0.863 nan 8.190 nan 0.000 0.428 198 S N 3.252 118.909 115.700 -0.070 0.000 2.654 198 S HA 0.661 5.120 4.470 -0.019 0.000 0.283 198 S C 0.835 175.389 174.600 -0.076 0.000 1.180 198 S CA -0.755 57.418 58.200 -0.044 0.000 1.021 198 S CB 1.394 64.597 63.200 0.005 0.000 1.018 198 S HN 0.678 nan 8.310 nan 0.000 0.532 199 I N 0.151 120.703 120.570 -0.030 0.000 2.951 199 I HA 0.159 4.318 4.170 -0.019 0.000 0.203 199 I C 1.196 177.297 176.117 -0.027 0.000 1.047 199 I CA 1.570 62.851 61.300 -0.031 0.000 1.399 199 I CB -0.762 37.273 38.000 0.059 0.000 1.246 199 I HN 0.749 nan 8.210 nan 0.000 0.411 200 F N -0.909 119.086 119.950 0.074 0.000 2.532 200 F HA 0.086 4.603 4.527 -0.017 0.000 0.372 200 F C -1.233 174.601 175.800 0.056 0.000 0.806 200 F CA -0.625 57.415 58.000 0.067 0.000 0.992 200 F CB -0.190 38.856 39.000 0.076 0.000 0.990 200 F HN 0.234 nan 8.300 nan 0.000 0.632 201 P HA 0.293 nan 4.420 nan 0.000 0.340 201 P C -1.010 176.433 177.300 0.238 0.000 1.327 201 P CA 0.210 63.453 63.100 0.239 0.000 0.823 201 P CB 0.064 31.860 31.700 0.160 0.000 1.953 202 D N -1.405 119.115 120.400 0.199 0.000 2.746 202 D HA -0.108 4.521 4.640 -0.019 0.000 0.241 202 D C -0.968 175.466 176.300 0.223 0.000 1.140 202 D CA 0.372 54.484 54.000 0.187 0.000 0.707 202 D CB -1.685 39.193 40.800 0.131 0.000 1.034 202 D HN 0.245 nan 8.370 nan 0.000 0.423 203 S N 0.706 116.581 115.700 0.292 0.000 2.411 203 S HA 0.582 5.041 4.470 -0.019 0.000 0.294 203 S C 1.274 176.097 174.600 0.371 0.000 1.115 203 S CA 0.024 58.430 58.200 0.343 0.000 1.071 203 S CB 1.297 64.734 63.200 0.395 0.000 0.967 203 S HN 0.987 nan 8.310 nan 0.000 0.488 204 A N 3.786 126.701 122.820 0.158 0.000 3.408 204 A HA -0.274 4.035 4.320 -0.019 0.000 0.269 204 A C 0.491 178.028 177.584 -0.078 0.000 1.124 204 A CA 1.558 53.548 52.037 -0.078 0.000 0.999 204 A CB -1.677 17.186 19.000 -0.229 0.000 1.067 204 A HN 0.927 nan 8.150 nan 0.000 0.815 205 R N -3.290 117.274 120.500 0.107 0.000 1.156 205 R HA -0.132 4.196 4.340 -0.019 0.000 0.422 205 R C 0.572 177.026 176.300 0.257 0.000 1.346 205 R CA 0.933 57.122 56.100 0.149 0.000 1.139 205 R CB -0.617 29.727 30.300 0.073 0.000 3.355 205 R HN 0.618 nan 8.270 nan 0.000 0.502 206 K N 3.291 123.873 120.400 0.304 0.000 2.211 206 K HA -0.076 4.233 4.320 -0.019 0.000 0.203 206 K C -0.854 175.911 176.600 0.276 0.000 1.050 206 K CA 1.300 57.814 56.287 0.378 0.000 0.945 206 K CB -0.140 32.534 32.500 0.289 0.000 0.732 206 K HN 0.462 nan 8.250 nan 0.000 0.451 207 P HA -0.205 nan 4.420 nan 0.000 0.220 207 P C 0.959 178.348 177.300 0.148 0.000 1.144 207 P CA 1.179 64.368 63.100 0.150 0.000 0.800 207 P CB -0.015 31.756 31.700 0.120 0.000 0.772 208 F N -0.929 119.002 119.950 -0.031 0.000 2.270 208 F HA 0.023 4.538 4.527 -0.020 0.000 0.295 208 F C 1.895 177.600 175.800 -0.160 0.000 1.087 208 F CA 0.897 58.796 58.000 -0.170 0.000 1.365 208 F CB -0.204 38.597 39.000 -0.331 0.000 1.056 208 F HN -0.314 nan 8.300 nan 0.000 0.506 209 F N 0.678 120.692 119.950 0.107 0.000 2.335 209 F HA 0.075 4.590 4.527 -0.019 0.000 0.296 209 F C 2.318 178.143 175.800 0.042 0.000 1.091 209 F CA 0.938 58.975 58.000 0.062 0.000 1.399 209 F CB -0.708 38.401 39.000 0.182 0.000 1.067 209 F HN -0.183 nan 8.300 nan 0.000 0.520 210 K N 0.173 120.714 120.400 0.235 0.000 2.062 210 K HA -0.133 4.176 4.320 -0.019 0.000 0.205 210 K C 1.993 178.659 176.600 0.111 0.000 1.051 210 K CA 0.934 57.325 56.287 0.173 0.000 0.941 210 K CB -0.302 32.291 32.500 0.154 0.000 0.719 210 K HN 0.164 nan 8.250 nan 0.000 0.440 211 L N 1.095 122.349 121.223 0.051 0.000 2.313 211 L HA -0.061 4.268 4.340 -0.019 0.000 0.214 211 L C 1.835 178.690 176.870 -0.025 0.000 1.119 211 L CA 0.866 55.715 54.840 0.014 0.000 0.809 211 L CB -0.171 41.883 42.059 -0.008 0.000 0.933 211 L HN 0.233 nan 8.230 nan 0.000 0.449 212 L N -1.065 120.108 121.223 -0.083 0.000 2.023 212 L HA -0.180 4.148 4.340 -0.019 0.000 0.205 212 L C 2.339 179.237 176.870 0.046 0.000 1.073 212 L CA 2.360 57.146 54.840 -0.090 0.000 0.745 212 L CB -0.951 41.000 42.059 -0.180 0.000 0.900 212 L HN 0.344 nan 8.230 nan 0.000 0.435 213 T N -1.520 113.104 114.554 0.116 0.000 2.915 213 T HA -0.145 4.194 4.350 -0.019 0.000 0.269 213 T C 2.161 176.982 174.700 0.201 0.000 1.071 213 T CA 1.541 63.724 62.100 0.139 0.000 1.132 213 T CB -0.004 68.977 68.868 0.189 0.000 0.878 213 T HN 0.406 nan 8.240 nan 0.000 0.479 214 S N 0.060 115.875 115.700 0.191 0.000 2.368 214 S HA -0.033 4.426 4.470 -0.019 0.000 0.225 214 S C 2.015 176.720 174.600 0.174 0.000 1.030 214 S CA 1.188 59.512 58.200 0.207 0.000 0.999 214 S CB -0.185 63.091 63.200 0.126 0.000 0.844 214 S HN 0.572 nan 8.310 nan 0.000 0.459 215 K N 0.344 120.809 120.400 0.108 0.000 2.288 215 K HA 0.111 4.420 4.320 -0.019 0.000 0.201 215 K C 1.837 178.486 176.600 0.082 0.000 1.048 215 K CA 0.986 57.324 56.287 0.084 0.000 0.956 215 K CB -0.156 32.373 32.500 0.048 0.000 0.746 215 K HN 0.452 nan 8.250 nan 0.000 0.461 216 I N -0.303 120.303 120.570 0.061 0.000 2.353 216 I HA -0.233 3.926 4.170 -0.019 0.000 0.248 216 I C 1.686 177.792 176.117 -0.018 0.000 1.119 216 I CA 1.116 62.413 61.300 -0.004 0.000 1.417 216 I CB -0.233 37.720 38.000 -0.079 0.000 1.078 216 I HN 0.071 nan 8.210 nan 0.000 0.421 217 Y N 1.691 122.027 120.300 0.059 0.000 2.333 217 Y HA -0.172 4.368 4.550 -0.017 0.000 0.290 217 Y C 2.479 178.420 175.900 0.068 0.000 1.144 217 Y CA 1.074 59.209 58.100 0.057 0.000 1.228 217 Y CB -0.254 38.237 38.460 0.052 0.000 0.985 217 Y HN 0.028 nan 8.280 nan 0.000 0.542 218 K N -0.295 120.232 120.400 0.211 0.000 2.001 218 K HA -0.109 4.200 4.320 -0.019 0.000 0.208 218 K C 2.197 178.882 176.600 0.143 0.000 1.048 218 K CA 1.283 57.663 56.287 0.155 0.000 0.932 218 K CB -1.185 31.389 32.500 0.124 0.000 0.715 218 K HN 0.174 nan 8.250 nan 0.000 0.437 219 V N 2.307 122.296 119.914 0.124 0.000 2.317 219 V HA -0.248 3.861 4.120 -0.019 0.000 0.251 219 V C 2.486 178.708 176.094 0.213 0.000 1.065 219 V CA 1.606 63.984 62.300 0.130 0.000 1.049 219 V CB -0.522 31.359 31.823 0.097 0.000 0.651 219 V HN 0.219 nan 8.190 nan 0.000 0.450 220 L N 0.423 121.762 121.223 0.194 0.000 2.056 220 L HA -0.164 4.165 4.340 -0.019 0.000 0.207 220 L C 2.510 179.535 176.870 0.258 0.000 1.078 220 L CA 2.031 57.008 54.840 0.229 0.000 0.749 220 L CB -0.187 41.916 42.059 0.074 0.000 0.901 220 L HN 0.599 nan 8.230 nan 0.000 0.433 221 E N -1.563 118.756 120.200 0.198 0.000 2.489 221 E HA -0.080 4.258 4.350 -0.019 0.000 0.193 221 E C 1.421 178.104 176.600 0.139 0.000 1.057 221 E CA 0.366 56.864 56.400 0.164 0.000 0.866 221 E CB 0.130 29.917 29.700 0.144 0.000 0.916 221 E HN 0.442 nan 8.360 nan 0.000 0.500 222 E N 0.373 120.659 120.200 0.143 0.000 2.228 222 E HA 0.088 4.426 4.350 -0.019 0.000 0.197 222 E C 1.512 178.156 176.600 0.074 0.000 0.909 222 E CA 0.177 56.639 56.400 0.103 0.000 0.911 222 E CB 0.022 29.782 29.700 0.101 0.000 0.887 222 E HN 0.067 nan 8.360 nan 0.000 0.481 223 K N 0.133 120.573 120.400 0.066 0.000 2.361 223 K HA 0.065 4.373 4.320 -0.019 0.000 0.196 223 K C -0.210 176.238 176.600 -0.253 0.000 1.039 223 K CA 0.237 56.468 56.287 -0.093 0.000 1.001 223 K CB 0.395 32.805 32.500 -0.149 0.000 0.795 223 K HN -0.008 nan 8.250 nan 0.000 0.495 224 Y N 1.642 121.976 120.300 0.056 0.000 2.468 224 Y HA 0.195 4.733 4.550 -0.019 0.000 0.342 224 Y C -0.082 175.846 175.900 0.046 0.000 1.021 224 Y CA -1.207 56.925 58.100 0.054 0.000 1.079 224 Y CB 1.084 39.581 38.460 0.061 0.000 1.226 224 Y HN -0.148 nan 8.280 nan 0.000 0.460 225 K N 0.291 120.807 120.400 0.193 0.000 2.382 225 K HA 0.229 4.538 4.320 -0.019 0.000 0.275 225 K C -0.692 175.970 176.600 0.104 0.000 1.009 225 K CA -0.316 56.040 56.287 0.115 0.000 0.970 225 K CB 0.249 32.799 32.500 0.083 0.000 0.934 225 K HN 0.536 nan 8.250 nan 0.000 0.479 226 T N 2.366 116.967 114.554 0.078 0.000 2.834 226 T HA -0.022 4.317 4.350 -0.019 0.000 0.298 226 T C 1.469 176.186 174.700 0.029 0.000 0.966 226 T CA -0.132 62.005 62.100 0.062 0.000 1.141 226 T CB 1.055 69.963 68.868 0.066 0.000 0.905 226 T HN 0.760 nan 8.240 nan 0.000 0.535 227 S N 2.648 118.345 115.700 -0.005 0.000 2.419 227 S HA 0.208 4.667 4.470 -0.019 0.000 0.233 227 S C 1.353 175.951 174.600 -0.003 0.000 1.016 227 S CA 0.111 58.270 58.200 -0.068 0.000 0.974 227 S CB -0.823 62.259 63.200 -0.197 0.000 0.786 227 S HN 1.502 nan 8.310 nan 0.000 0.492 228 G N 0.606 109.441 108.800 0.059 0.000 2.795 228 G HA2 -0.100 3.849 3.960 -0.019 0.000 0.664 228 G HA3 -0.100 3.849 3.960 -0.019 0.000 0.664 228 G C -0.406 174.614 174.900 0.200 0.000 1.381 228 G CA -0.326 44.841 45.100 0.112 0.000 0.853 228 G HN 1.006 nan 8.290 nan 0.000 0.545 229 S N -0.562 115.260 115.700 0.204 0.000 2.533 229 S HA 0.256 4.715 4.470 -0.019 0.000 0.282 229 S C 1.913 176.696 174.600 0.306 0.000 1.304 229 S CA 0.278 58.632 58.200 0.257 0.000 1.063 229 S CB 0.596 63.933 63.200 0.227 0.000 0.881 229 S HN 1.121 nan 8.310 nan 0.000 0.493 230 L N 5.251 126.668 121.223 0.323 0.000 2.043 230 L HA -0.141 4.188 4.340 -0.019 0.000 0.212 230 L C 1.934 179.096 176.870 0.487 0.000 1.075 230 L CA 2.027 56.999 54.840 0.220 0.000 0.752 230 L CB -0.529 41.631 42.059 0.169 0.000 0.891 230 L HN 0.984 nan 8.230 nan 0.000 0.432 231 Y N 0.701 121.165 120.300 0.273 0.000 2.097 231 Y HA -0.322 4.217 4.550 -0.019 0.000 0.282 231 Y C 2.597 178.595 175.900 0.164 0.000 1.152 231 Y CA 2.523 60.594 58.100 -0.047 0.000 1.136 231 Y CB -0.643 37.550 38.460 -0.445 0.000 0.975 231 Y HN 0.152 nan 8.280 nan 0.000 0.498 232 T N -0.388 114.299 114.554 0.221 0.000 2.720 232 T HA -0.276 4.063 4.350 -0.019 0.000 0.268 232 T C 2.100 176.875 174.700 0.125 0.000 1.037 232 T CA 1.562 63.744 62.100 0.136 0.000 1.144 232 T CB -1.133 67.838 68.868 0.172 0.000 0.864 232 T HN 0.505 nan 8.240 nan 0.000 0.444 233 C N 0.244 119.671 119.300 0.213 0.000 2.413 233 C HA -0.085 4.363 4.460 -0.019 0.000 0.277 233 C C 2.433 177.684 174.990 0.435 0.000 1.228 233 C CA 0.109 59.287 59.018 0.267 0.000 1.731 233 C CB -1.283 26.580 27.740 0.205 0.000 2.042 233 C HN 0.731 nan 8.230 nan 0.000 0.468 234 W N 0.673 122.119 121.300 0.242 0.000 2.388 234 W HA -0.127 4.522 4.660 -0.019 0.000 0.294 234 W C 2.665 179.072 176.519 -0.187 0.000 1.212 234 W CA 1.613 58.924 57.345 -0.057 0.000 1.271 234 W CB -0.490 28.916 29.460 -0.089 0.000 1.126 234 W HN 0.355 nan 8.180 nan 0.000 0.535 235 S N 0.634 116.267 115.700 -0.111 0.000 2.343 235 S HA -0.233 4.226 4.470 -0.019 0.000 0.219 235 S C 1.592 176.123 174.600 -0.116 0.000 1.033 235 S CA 1.879 60.008 58.200 -0.119 0.000 1.014 235 S CB -0.405 62.693 63.200 -0.172 0.000 0.915 235 S HN 0.331 nan 8.310 nan 0.000 0.435 236 E N -0.582 119.592 120.200 -0.043 0.000 2.110 236 E HA -0.130 4.209 4.350 -0.019 0.000 0.193 236 E C 1.793 178.356 176.600 -0.062 0.000 0.988 236 E CA 1.249 57.633 56.400 -0.027 0.000 0.804 236 E CB -0.239 29.478 29.700 0.027 0.000 0.745 236 E HN 0.617 nan 8.360 nan 0.000 0.458 237 F N 1.662 121.477 119.950 -0.224 0.000 2.084 237 F HA -0.210 4.306 4.527 -0.018 0.000 0.296 237 F C 2.665 178.193 175.800 -0.453 0.000 1.111 237 F CA 2.017 59.831 58.000 -0.310 0.000 1.224 237 F CB -0.721 38.098 39.000 -0.302 0.000 0.991 237 F HN -0.021 nan 8.300 nan 0.000 0.471 238 T N -1.915 112.210 114.554 -0.715 0.000 2.867 238 T HA -0.179 4.160 4.350 -0.019 0.000 0.268 238 T C 1.747 176.149 174.700 -0.497 0.000 1.057 238 T CA 1.205 62.832 62.100 -0.788 0.000 1.136 238 T CB -0.455 67.911 68.868 -0.837 0.000 0.874 238 T HN 0.296 nan 8.240 nan 0.000 0.466 239 Q N 1.769 121.365 119.800 -0.340 0.000 2.123 239 Q HA -0.008 4.321 4.340 -0.019 0.000 0.199 239 Q C 2.367 178.233 176.000 -0.223 0.000 0.966 239 Q CA 1.638 57.313 55.803 -0.214 0.000 0.845 239 Q CB -0.320 28.344 28.738 -0.123 0.000 0.907 239 Q HN 0.892 nan 8.270 nan 0.000 0.439 240 K N -0.081 120.159 120.400 -0.267 0.000 2.243 240 K HA 0.080 4.389 4.320 -0.019 0.000 0.201 240 K C 0.281 176.694 176.600 -0.312 0.000 1.051 240 K CA 0.591 56.737 56.287 -0.236 0.000 0.970 240 K CB 0.047 32.441 32.500 -0.178 0.000 0.755 240 K HN -0.162 nan 8.250 nan 0.000 0.465 241 T N 2.117 116.372 114.554 -0.499 0.000 2.817 241 T HA 0.123 4.462 4.350 -0.019 0.000 0.293 241 T C 0.030 174.503 174.700 -0.379 0.000 0.964 241 T CA -0.531 61.249 62.100 -0.533 0.000 1.085 241 T CB 1.609 69.927 68.868 -0.917 0.000 0.921 241 T HN 0.235 nan 8.240 nan 0.000 0.502 242 Q N 1.360 120.998 119.800 -0.270 0.000 2.322 242 Q HA 0.309 4.638 4.340 -0.019 0.000 0.250 242 Q C 1.317 177.215 176.000 -0.170 0.000 0.853 242 Q CA -0.137 55.550 55.803 -0.193 0.000 0.951 242 Q CB 0.344 29.003 28.738 -0.133 0.000 1.114 242 Q HN 0.710 nan 8.270 nan 0.000 0.523 243 G N 0.402 109.096 108.800 -0.177 0.000 2.557 243 G HA2 0.293 4.241 3.960 -0.019 0.000 0.292 243 G HA3 0.293 4.241 3.960 -0.019 0.000 0.292 243 G C -0.810 173.977 174.900 -0.189 0.000 1.237 243 G CA -0.633 44.384 45.100 -0.138 0.000 0.978 243 G HN 0.030 nan 8.290 nan 0.000 0.498 244 Q N -0.331 119.365 119.800 -0.173 0.000 2.239 244 Q HA 0.107 4.435 4.340 -0.019 0.000 0.286 244 Q C 0.185 175.919 176.000 -0.444 0.000 1.102 244 Q CA 0.329 55.950 55.803 -0.304 0.000 0.936 244 Q CB -0.128 28.416 28.738 -0.323 0.000 1.127 244 Q HN 0.308 nan 8.270 nan 0.000 0.380 245 I N 5.274 125.607 120.570 -0.396 0.000 2.588 245 I HA 0.049 4.208 4.170 -0.019 0.000 0.283 245 I C -0.392 175.448 176.117 -0.462 0.000 1.119 245 I CA -0.060 61.059 61.300 -0.302 0.000 1.419 245 I CB 0.296 38.202 38.000 -0.157 0.000 1.394 245 I HN 0.627 nan 8.210 nan 0.000 0.562 246 Y N 3.458 123.744 120.300 -0.024 0.000 2.468 246 Y HA 0.757 5.296 4.550 -0.019 0.000 0.342 246 Y C 0.586 176.451 175.900 -0.058 0.000 1.021 246 Y CA -0.671 57.411 58.100 -0.029 0.000 1.079 246 Y CB 2.218 40.659 38.460 -0.032 0.000 1.226 246 Y HN 0.588 nan 8.280 nan 0.000 0.460 247 G N 1.334 110.204 108.800 0.116 0.000 2.673 247 G HA2 0.602 4.550 3.960 -0.019 0.000 0.292 247 G HA3 0.602 4.550 3.960 -0.019 0.000 0.292 247 G C -2.448 172.526 174.900 0.122 0.000 1.450 247 G CA -0.676 44.456 45.100 0.054 0.000 0.837 247 G HN 0.555 nan 8.290 nan 0.000 0.505 248 I N -0.120 120.555 120.570 0.175 0.000 2.656 248 I HA 0.645 4.804 4.170 -0.019 0.000 0.292 248 I C -0.957 175.339 176.117 0.299 0.000 1.144 248 I CA -0.869 60.547 61.300 0.194 0.000 1.038 248 I CB 2.151 40.268 38.000 0.195 0.000 1.244 248 I HN 0.325 nan 8.210 nan 0.000 0.420 249 K N 6.596 127.110 120.400 0.189 0.000 2.221 249 K HA 0.707 5.016 4.320 -0.019 0.000 0.258 249 K C -1.779 174.922 176.600 0.168 0.000 0.944 249 K CA -0.536 55.843 56.287 0.153 0.000 0.823 249 K CB 1.823 34.306 32.500 -0.029 0.000 1.113 249 K HN 0.477 nan 8.250 nan 0.000 0.431 250 V N 2.624 122.670 119.914 0.219 0.000 2.531 250 V HA 0.218 4.327 4.120 -0.019 0.000 0.301 250 V C -0.369 175.817 176.094 0.153 0.000 1.034 250 V CA -1.194 61.215 62.300 0.182 0.000 0.865 250 V CB 1.718 33.662 31.823 0.202 0.000 0.995 250 V HN 0.671 nan 8.190 nan 0.000 0.424 251 D N 3.702 124.162 120.400 0.099 0.000 2.249 251 D HA 0.445 5.074 4.640 -0.019 0.000 0.246 251 D C -0.376 175.951 176.300 0.045 0.000 1.114 251 D CA -0.189 53.852 54.000 0.069 0.000 0.854 251 D CB 1.441 42.266 40.800 0.042 0.000 1.132 251 D HN 0.491 nan 8.370 nan 0.000 0.461 252 I N 3.444 124.026 120.570 0.019 0.000 2.325 252 I HA 0.216 4.375 4.170 -0.019 0.000 0.291 252 I C 0.993 177.113 176.117 0.004 0.000 1.019 252 I CA -0.631 60.655 61.300 -0.023 0.000 1.302 252 I CB 0.938 38.850 38.000 -0.147 0.000 1.401 252 I HN 0.121 nan 8.210 nan 0.000 0.485 253 R N 5.364 125.877 120.500 0.022 0.000 2.401 253 R HA 0.019 4.348 4.340 -0.019 0.000 0.299 253 R C -0.121 176.201 176.300 0.036 0.000 1.064 253 R CA -0.085 56.031 56.100 0.026 0.000 1.000 253 R CB 0.203 30.522 30.300 0.032 0.000 0.973 253 R HN 0.604 nan 8.270 nan 0.000 0.438 254 D N 3.275 123.695 120.400 0.033 0.000 2.980 254 D HA -0.220 4.409 4.640 -0.019 0.000 0.218 254 D C 0.405 176.737 176.300 0.054 0.000 1.225 254 D CA 1.006 55.037 54.000 0.052 0.000 0.804 254 D CB -0.494 40.341 40.800 0.059 0.000 0.906 254 D HN 0.701 nan 8.370 nan 0.000 0.396 255 A N 2.034 124.902 122.820 0.080 0.000 1.930 255 A HA -0.175 4.134 4.320 -0.019 0.000 0.217 255 A C 1.796 179.363 177.584 -0.028 0.000 1.175 255 A CA 1.313 53.368 52.037 0.031 0.000 0.627 255 A CB -0.434 18.560 19.000 -0.011 0.000 0.815 255 A HN 0.566 nan 8.150 nan 0.000 0.443 256 Y N -0.007 120.248 120.300 -0.075 0.000 2.163 256 Y HA -0.059 4.478 4.550 -0.021 0.000 0.288 256 Y C 2.795 178.575 175.900 -0.200 0.000 1.136 256 Y CA 1.257 59.290 58.100 -0.113 0.000 1.147 256 Y CB -0.879 37.526 38.460 -0.091 0.000 0.987 256 Y HN 0.320 nan 8.280 nan 0.000 0.509 257 G N -0.773 107.970 108.800 -0.096 0.000 2.421 257 G HA2 -0.219 3.730 3.960 -0.019 0.000 0.217 257 G HA3 -0.219 3.730 3.960 -0.019 0.000 0.217 257 G C 1.035 175.415 174.900 -0.867 0.000 1.143 257 G CA 0.730 45.437 45.100 -0.656 0.000 0.784 257 G HN 0.431 nan 8.290 nan 0.000 0.541 258 N N -0.170 118.329 118.700 -0.336 0.000 2.322 258 N HA 0.226 4.955 4.740 -0.019 0.000 0.216 258 N C -0.398 175.042 175.510 -0.116 0.000 1.144 258 N CA -0.483 52.471 53.050 -0.160 0.000 0.830 258 N CB 0.985 39.477 38.487 0.007 0.000 1.034 258 N HN 0.027 nan 8.380 nan 0.000 0.484 259 V N 1.637 121.400 119.914 -0.250 0.000 2.521 259 V HA 0.017 4.126 4.120 -0.019 0.000 0.286 259 V C 0.468 176.363 176.094 -0.331 0.000 1.034 259 V CA -0.158 61.875 62.300 -0.446 0.000 1.045 259 V CB 0.790 32.240 31.823 -0.621 0.000 0.974 259 V HN 0.181 nan 8.190 nan 0.000 0.480 260 K N 4.969 125.224 120.400 -0.242 0.000 2.336 260 K HA 0.200 4.509 4.320 -0.019 0.000 0.290 260 K C 0.728 177.251 176.600 -0.129 0.000 1.067 260 K CA -0.026 56.220 56.287 -0.068 0.000 0.962 260 K CB 0.377 32.953 32.500 0.127 0.000 1.008 260 K HN 0.455 nan 8.250 nan 0.000 0.467 261 I N 4.909 125.410 120.570 -0.115 0.000 2.127 261 I HA -0.221 3.938 4.170 -0.019 0.000 0.241 261 I C -0.930 175.159 176.117 -0.047 0.000 1.075 261 I CA 1.173 62.412 61.300 -0.101 0.000 1.334 261 I CB -0.956 36.999 38.000 -0.073 0.000 1.040 261 I HN 0.553 nan 8.210 nan 0.000 0.405 262 P HA -0.078 nan 4.420 nan 0.000 0.218 262 P C 1.998 179.313 177.300 0.025 0.000 1.149 262 P CA 1.018 64.122 63.100 0.006 0.000 0.817 262 P CB 0.024 31.733 31.700 0.015 0.000 0.785 263 V N -0.375 119.578 119.914 0.066 0.000 2.323 263 V HA -0.180 3.928 4.120 -0.019 0.000 0.244 263 V C 2.355 178.502 176.094 0.088 0.000 1.041 263 V CA 1.339 63.709 62.300 0.116 0.000 1.025 263 V CB -1.206 30.767 31.823 0.249 0.000 0.656 263 V HN 0.045 nan 8.190 nan 0.000 0.451 264 L N -0.076 121.223 121.223 0.126 0.000 2.083 264 L HA -0.171 4.157 4.340 -0.019 0.000 0.209 264 L C 2.408 179.273 176.870 -0.009 0.000 1.083 264 L CA 1.933 56.829 54.840 0.093 0.000 0.752 264 L CB -0.829 41.234 42.059 0.006 0.000 0.899 264 L HN 0.361 nan 8.230 nan 0.000 0.433 265 C N -0.028 119.261 119.300 -0.018 0.000 2.393 265 C HA -0.180 4.269 4.460 -0.019 0.000 0.276 265 C C 2.684 177.655 174.990 -0.032 0.000 1.215 265 C CA 0.929 59.934 59.018 -0.022 0.000 1.743 265 C CB -0.999 26.733 27.740 -0.013 0.000 2.044 265 C HN 0.500 nan 8.230 nan 0.000 0.464 266 K N 0.615 120.991 120.400 -0.040 0.000 2.160 266 K HA -0.115 4.194 4.320 -0.019 0.000 0.206 266 K C 1.881 178.419 176.600 -0.104 0.000 1.047 266 K CA 1.060 57.312 56.287 -0.058 0.000 0.930 266 K CB -0.809 31.659 32.500 -0.052 0.000 0.720 266 K HN 0.555 nan 8.250 nan 0.000 0.450 267 L N 0.644 121.770 121.223 -0.162 0.000 2.044 267 L HA -0.102 4.227 4.340 -0.019 0.000 0.205 267 L C 2.328 179.138 176.870 -0.099 0.000 1.075 267 L CA 0.871 55.581 54.840 -0.217 0.000 0.747 267 L CB -0.182 41.673 42.059 -0.341 0.000 0.903 267 L HN 0.048 nan 8.230 nan 0.000 0.435 268 I N -0.346 120.190 120.570 -0.058 0.000 2.163 268 I HA -0.391 3.768 4.170 -0.019 0.000 0.243 268 I C 2.564 178.673 176.117 -0.013 0.000 1.085 268 I CA 1.638 62.926 61.300 -0.020 0.000 1.347 268 I CB -0.322 37.676 38.000 -0.003 0.000 1.044 268 I HN 0.395 nan 8.210 nan 0.000 0.408 269 Q N 0.389 120.180 119.800 -0.016 0.000 2.230 269 Q HA -0.133 4.196 4.340 -0.019 0.000 0.202 269 Q C 2.111 178.096 176.000 -0.025 0.000 0.963 269 Q CA 1.363 57.161 55.803 -0.009 0.000 0.866 269 Q CB 0.139 28.875 28.738 -0.003 0.000 0.931 269 Q HN 0.381 nan 8.270 nan 0.000 0.452 270 S N 0.699 116.374 115.700 -0.041 0.000 2.515 270 S HA 0.005 4.464 4.470 -0.019 0.000 0.231 270 S C 0.702 175.270 174.600 -0.052 0.000 0.987 270 S CA 0.165 58.337 58.200 -0.048 0.000 0.936 270 S CB -0.492 62.669 63.200 -0.064 0.000 0.766 270 S HN 0.515 nan 8.310 nan 0.000 0.528 271 I N 0.957 121.498 120.570 -0.048 0.000 2.692 271 I HA 0.263 4.422 4.170 -0.019 0.000 0.284 271 I C -2.504 173.552 176.117 -0.102 0.000 1.159 271 I CA -2.164 59.102 61.300 -0.056 0.000 1.423 271 I CB -0.414 37.572 38.000 -0.025 0.000 1.380 271 I HN -0.173 nan 8.210 nan 0.000 0.580 272 P HA -0.081 nan 4.420 nan 0.000 0.263 272 P C 0.852 177.949 177.300 -0.338 0.000 1.168 272 P CA 0.431 63.339 63.100 -0.320 0.000 0.759 272 P CB 0.188 31.535 31.700 -0.588 0.000 0.782 273 T N -0.035 114.378 114.554 -0.234 0.000 2.833 273 T HA -0.231 4.108 4.350 -0.019 0.000 0.269 273 T C 1.261 175.911 174.700 -0.083 0.000 1.054 273 T CA 1.618 63.653 62.100 -0.109 0.000 1.135 273 T CB -1.269 67.584 68.868 -0.026 0.000 0.869 273 T HN 0.621 nan 8.240 nan 0.000 0.466 274 H N 0.254 119.334 119.070 0.016 0.000 2.574 274 H HA 0.465 5.011 4.556 -0.018 0.000 0.277 274 H C 1.333 176.673 175.328 0.020 0.000 1.058 274 H CA 0.048 56.105 56.048 0.016 0.000 1.171 274 H CB -0.628 29.142 29.762 0.015 0.000 1.304 274 H HN 0.387 nan 8.280 nan 0.000 0.620 275 L N -1.545 119.641 121.223 -0.062 0.000 2.854 275 L HA 0.233 4.562 4.340 -0.019 0.000 0.249 275 L C 0.855 177.726 176.870 0.002 0.000 1.091 275 L CA 0.135 54.976 54.840 0.003 0.000 0.935 275 L CB 0.555 42.592 42.059 -0.036 0.000 1.367 275 L HN 0.325 nan 8.230 nan 0.000 0.524 276 L N -1.530 119.683 121.223 -0.018 0.000 2.195 276 L HA 0.148 4.477 4.340 -0.019 0.000 0.222 276 L C 0.195 177.068 176.870 0.007 0.000 1.132 276 L CA 0.700 55.541 54.840 0.002 0.000 1.159 276 L CB 0.219 42.284 42.059 0.011 0.000 2.382 276 L HN 0.363 nan 8.230 nan 0.000 0.523 277 D N -0.571 119.825 120.400 -0.007 0.000 3.354 277 D HA -0.398 4.231 4.640 -0.019 0.000 0.227 277 D C 1.032 177.346 176.300 0.024 0.000 1.739 277 D CA 1.254 55.256 54.000 0.003 0.000 1.054 277 D CB -0.938 39.866 40.800 0.006 0.000 0.739 277 D HN 0.205 nan 8.370 nan 0.000 0.860 278 S N 0.542 116.257 115.700 0.026 0.000 2.387 278 S HA -0.251 4.208 4.470 -0.019 0.000 0.230 278 S C 1.812 176.441 174.600 0.048 0.000 1.035 278 S CA 2.556 60.778 58.200 0.037 0.000 1.014 278 S CB -0.499 62.720 63.200 0.031 0.000 0.836 278 S HN 0.502 nan 8.310 nan 0.000 0.466 279 E N 0.550 120.771 120.200 0.035 0.000 2.068 279 E HA -0.188 4.151 4.350 -0.019 0.000 0.207 279 E C 1.250 177.878 176.600 0.047 0.000 1.032 279 E CA 1.305 57.721 56.400 0.028 0.000 0.839 279 E CB -0.087 29.616 29.700 0.006 0.000 0.758 279 E HN 0.374 nan 8.360 nan 0.000 0.457 280 K N 0.376 120.816 120.400 0.067 0.000 2.478 280 K HA 0.226 4.535 4.320 -0.019 0.000 0.205 280 K C 0.914 177.635 176.600 0.202 0.000 1.033 280 K CA -0.116 56.264 56.287 0.156 0.000 1.091 280 K CB 0.766 33.331 32.500 0.108 0.000 0.844 280 K HN 0.014 nan 8.250 nan 0.000 0.507 281 K N 1.653 122.131 120.400 0.130 0.000 1.970 281 K HA -0.165 4.143 4.320 -0.019 0.000 0.225 281 K C 1.281 177.955 176.600 0.123 0.000 1.045 281 K CA 2.122 58.469 56.287 0.101 0.000 1.002 281 K CB -0.001 32.540 32.500 0.069 0.000 0.743 281 K HN 0.050 nan 8.250 nan 0.000 0.445 282 N N 0.150 118.928 118.700 0.130 0.000 2.396 282 N HA -0.110 4.619 4.740 -0.019 0.000 0.180 282 N C 1.378 176.985 175.510 0.162 0.000 1.028 282 N CA 0.594 53.717 53.050 0.121 0.000 0.893 282 N CB -0.276 38.275 38.487 0.107 0.000 0.967 282 N HN 0.181 nan 8.380 nan 0.000 0.440 283 F N 1.639 121.641 119.950 0.087 0.000 2.043 283 F HA -0.197 4.321 4.527 -0.014 0.000 0.297 283 F C 1.746 177.637 175.800 0.152 0.000 1.118 283 F CA 1.547 59.616 58.000 0.115 0.000 1.202 283 F CB -0.419 38.652 39.000 0.118 0.000 0.965 283 F HN -0.032 nan 8.300 nan 0.000 0.482 284 I N -0.720 119.806 120.570 -0.072 0.000 2.286 284 I HA -0.235 3.924 4.170 -0.019 0.000 0.245 284 I C 2.298 178.381 176.117 -0.057 0.000 1.104 284 I CA 0.920 62.136 61.300 -0.139 0.000 1.397 284 I CB -0.671 37.351 38.000 0.037 0.000 1.072 284 I HN 0.045 nan 8.210 nan 0.000 0.417 285 V N 2.258 122.173 119.914 0.002 0.000 2.233 285 V HA -0.329 3.780 4.120 -0.019 0.000 0.247 285 V C 2.245 178.341 176.094 0.003 0.000 1.050 285 V CA 2.623 64.925 62.300 0.005 0.000 1.010 285 V CB -0.990 30.849 31.823 0.026 0.000 0.637 285 V HN 0.626 nan 8.190 nan 0.000 0.444 286 D N -1.322 119.095 120.400 0.029 0.000 2.219 286 D HA -0.234 4.395 4.640 -0.019 0.000 0.205 286 D C 1.957 178.288 176.300 0.051 0.000 0.970 286 D CA 1.632 55.661 54.000 0.049 0.000 0.851 286 D CB -0.738 40.114 40.800 0.088 0.000 0.943 286 D HN 0.659 nan 8.370 nan 0.000 0.488 287 H N -0.355 118.636 119.070 -0.132 0.000 2.495 287 H HA -0.009 4.536 4.556 -0.019 0.000 0.287 287 H C 1.178 176.381 175.328 -0.209 0.000 1.033 287 H CA 0.527 56.455 56.048 -0.200 0.000 1.307 287 H CB 0.347 29.932 29.762 -0.295 0.000 1.401 287 H HN 0.085 nan 8.280 nan 0.000 0.555 288 I N -0.117 120.369 120.570 -0.140 0.000 2.703 288 I HA -0.109 4.050 4.170 -0.019 0.000 0.259 288 I C 2.231 178.278 176.117 -0.117 0.000 1.151 288 I CA 0.646 61.844 61.300 -0.171 0.000 1.470 288 I CB -0.819 37.106 38.000 -0.124 0.000 1.112 288 I HN 0.146 nan 8.210 nan 0.000 0.437 289 S N 1.049 116.706 115.700 -0.072 0.000 2.406 289 S HA 0.061 4.520 4.470 -0.019 0.000 0.224 289 S C 0.885 175.461 174.600 -0.040 0.000 1.030 289 S CA 0.440 58.617 58.200 -0.038 0.000 0.958 289 S CB -0.149 63.046 63.200 -0.008 0.000 0.811 289 S HN 0.411 nan 8.310 nan 0.000 0.489 290 N N 3.124 121.782 118.700 -0.070 0.000 2.949 290 N HA 0.186 4.915 4.740 -0.019 0.000 0.243 290 N C -0.940 174.287 175.510 -0.471 0.000 1.113 290 N CA 0.031 53.019 53.050 -0.103 0.000 0.980 290 N CB 0.603 39.142 38.487 0.087 0.000 1.256 290 N HN 0.360 nan 8.380 nan 0.000 0.508 291 Q N 1.965 121.586 119.800 -0.298 0.000 2.571 291 Q HA 0.185 4.514 4.340 -0.019 0.000 0.222 291 Q C -0.428 175.468 176.000 -0.174 0.000 1.167 291 Q CA -0.402 55.192 55.803 -0.348 0.000 0.966 291 Q CB -0.258 28.460 28.738 -0.033 0.000 1.274 291 Q HN 0.354 nan 8.270 nan 0.000 0.552 292 F N 0.640 120.660 119.950 0.117 0.000 2.424 292 F HA 0.538 5.053 4.527 -0.020 0.000 0.356 292 F C 0.406 176.263 175.800 0.095 0.000 1.110 292 F CA -1.552 56.520 58.000 0.120 0.000 1.161 292 F CB 0.285 39.350 39.000 0.108 0.000 1.115 292 F HN 0.028 nan 8.300 nan 0.000 0.507 293 V N -0.104 120.001 119.914 0.318 0.000 2.925 293 V HA 0.983 5.092 4.120 -0.019 0.000 0.311 293 V C -0.493 175.775 176.094 0.290 0.000 1.104 293 V CA -1.285 61.155 62.300 0.233 0.000 0.954 293 V CB 1.067 32.978 31.823 0.146 0.000 1.022 293 V HN 1.206 nan 8.190 nan 0.000 0.427 294 A N 2.542 125.511 122.820 0.249 0.000 2.306 294 A HA 0.957 5.265 4.320 -0.019 0.000 0.330 294 A C -0.625 177.188 177.584 0.381 0.000 1.146 294 A CA -0.348 51.871 52.037 0.304 0.000 0.827 294 A CB 1.481 20.629 19.000 0.246 0.000 1.178 294 A HN 1.224 nan 8.150 nan 0.000 0.490 295 F N 0.307 120.367 119.950 0.184 0.000 2.000 295 F HA 0.409 4.928 4.527 -0.014 0.000 0.213 295 F C 0.334 176.150 175.800 0.026 0.000 1.269 295 F CA -0.189 57.852 58.000 0.069 0.000 1.273 295 F CB 0.210 39.206 39.000 -0.007 0.000 1.915 295 F HN 0.449 nan 8.300 nan 0.000 0.151 296 R N 1.477 121.912 120.500 -0.107 0.000 3.171 296 R HA 0.386 4.715 4.340 -0.019 0.000 0.241 296 R C -0.095 176.220 176.300 0.025 0.000 1.421 296 R CA -0.018 55.967 56.100 -0.192 0.000 1.444 296 R CB 0.046 30.172 30.300 -0.289 0.000 1.247 296 R HN 0.420 nan 8.270 nan 0.000 0.636 297 R N -0.510 120.014 120.500 0.040 0.000 3.977 297 R HA -0.247 4.082 4.340 -0.019 0.000 0.428 297 R C -0.436 175.928 176.300 0.107 0.000 1.079 297 R CA 1.495 57.635 56.100 0.065 0.000 1.269 297 R CB -1.095 29.227 30.300 0.037 0.000 1.856 297 R HN 0.357 nan 8.270 nan 0.000 0.551 298 K N 0.606 121.116 120.400 0.183 0.000 2.281 298 K HA 0.607 4.916 4.320 -0.019 0.000 0.242 298 K C -0.287 176.450 176.600 0.228 0.000 0.971 298 K CA -0.799 55.586 56.287 0.163 0.000 0.834 298 K CB 1.906 34.497 32.500 0.153 0.000 1.181 298 K HN -0.068 nan 8.250 nan 0.000 0.435 299 I N 2.513 123.129 120.570 0.077 0.000 2.354 299 I HA 0.312 4.471 4.170 -0.019 0.000 0.292 299 I C -1.006 175.120 176.117 0.015 0.000 0.989 299 I CA -0.752 60.639 61.300 0.150 0.000 1.188 299 I CB 0.729 38.807 38.000 0.129 0.000 1.342 299 I HN 0.453 nan 8.210 nan 0.000 0.457 300 Y N 4.983 125.402 120.300 0.199 0.000 2.549 300 Y HA 0.459 4.994 4.550 -0.025 0.000 0.339 300 Y C 0.062 176.077 175.900 0.192 0.000 1.053 300 Y CA -0.972 57.237 58.100 0.182 0.000 1.105 300 Y CB 1.406 39.984 38.460 0.196 0.000 1.258 300 Y HN 0.282 nan 8.280 nan 0.000 0.478 301 K N 1.497 122.084 120.400 0.313 0.000 2.159 301 K HA 0.132 4.441 4.320 -0.019 0.000 0.266 301 K C -1.052 175.713 176.600 0.275 0.000 0.975 301 K CA -0.394 56.040 56.287 0.245 0.000 0.865 301 K CB 1.487 34.077 32.500 0.149 0.000 1.087 301 K HN 0.750 nan 8.250 nan 0.000 0.446 302 W N 4.651 125.982 121.300 0.051 0.000 2.391 302 W HA 0.095 4.756 4.660 0.002 0.000 0.311 302 W C -0.139 176.391 176.519 0.018 0.000 1.087 302 W CA -0.364 57.002 57.345 0.035 0.000 1.209 302 W CB 0.849 30.303 29.460 -0.011 0.000 1.273 302 W HN 0.638 nan 8.180 nan 0.000 0.482 303 N N 2.283 120.799 118.700 -0.307 0.000 2.241 303 N HA -0.025 4.704 4.740 -0.019 0.000 0.238 303 N C -0.486 174.893 175.510 -0.219 0.000 1.244 303 N CA -0.256 52.694 53.050 -0.167 0.000 0.880 303 N CB -0.640 37.800 38.487 -0.079 0.000 1.179 303 N HN 0.345 nan 8.380 nan 0.000 0.513 304 H N 1.309 119.930 119.070 -0.748 0.000 2.745 304 H HA 0.534 5.076 4.556 -0.024 0.000 0.235 304 H C 1.246 176.499 175.328 -0.124 0.000 1.815 304 H CA 0.555 56.252 56.048 -0.586 0.000 1.321 304 H CB -0.734 28.322 29.762 -1.177 0.000 1.716 304 H HN 0.469 nan 8.280 nan 0.000 0.546 305 G N 1.713 110.412 108.800 -0.169 0.000 2.578 305 G HA2 -0.312 3.637 3.960 -0.019 0.000 0.275 305 G HA3 -0.312 3.637 3.960 -0.019 0.000 0.275 305 G C -0.291 174.614 174.900 0.009 0.000 1.271 305 G CA -0.051 44.960 45.100 -0.149 0.000 0.941 305 G HN 0.584 nan 8.290 nan 0.000 0.564 306 L N 0.239 121.435 121.223 -0.044 0.000 2.410 306 L HA 0.396 4.725 4.340 -0.019 0.000 0.273 306 L C 1.115 178.035 176.870 0.083 0.000 1.152 306 L CA -0.383 54.456 54.840 -0.000 0.000 0.855 306 L CB 0.790 42.829 42.059 -0.034 0.000 1.129 306 L HN 0.500 nan 8.230 nan 0.000 0.463 307 L N 4.030 125.209 121.223 -0.072 0.000 2.319 307 L HA 0.176 4.505 4.340 -0.019 0.000 0.280 307 L C 0.218 176.920 176.870 -0.278 0.000 1.099 307 L CA -0.353 54.269 54.840 -0.363 0.000 0.828 307 L CB 0.923 42.565 42.059 -0.695 0.000 1.150 307 L HN 0.639 nan 8.230 nan 0.000 0.442 308 Q N 3.207 122.804 119.800 -0.339 0.000 2.274 308 Q HA 0.238 4.567 4.340 -0.019 0.000 0.280 308 Q C 0.807 176.616 176.000 -0.318 0.000 1.047 308 Q CA 1.040 56.597 55.803 -0.409 0.000 0.907 308 Q CB 0.756 29.189 28.738 -0.508 0.000 1.171 308 Q HN 0.981 nan 8.270 nan 0.000 0.381 309 G N 2.928 111.581 108.800 -0.245 0.000 2.699 309 G HA2 -0.234 3.715 3.960 -0.019 0.000 0.198 309 G HA3 -0.234 3.715 3.960 -0.019 0.000 0.198 309 G C -0.200 174.600 174.900 -0.166 0.000 1.033 309 G CA -0.254 44.733 45.100 -0.188 0.000 0.728 309 G HN 0.669 nan 8.290 nan 0.000 0.484 310 D N 2.785 123.069 120.400 -0.193 0.000 2.487 310 D HA 0.386 5.015 4.640 -0.019 0.000 0.243 310 D C -0.301 175.891 176.300 -0.180 0.000 1.154 310 D CA -0.668 53.204 54.000 -0.212 0.000 0.876 310 D CB 1.308 41.950 40.800 -0.263 0.000 1.161 310 D HN 0.158 nan 8.370 nan 0.000 0.478 311 P HA -0.078 nan 4.420 nan 0.000 0.236 311 P C 0.646 177.892 177.300 -0.091 0.000 1.172 311 P CA 0.818 63.809 63.100 -0.181 0.000 0.759 311 P CB 0.199 31.709 31.700 -0.317 0.000 0.843 312 L N -2.059 119.103 121.223 -0.101 0.000 2.749 312 L HA 0.149 4.478 4.340 -0.019 0.000 0.242 312 L C 2.311 179.163 176.870 -0.029 0.000 1.103 312 L CA 0.206 55.034 54.840 -0.020 0.000 0.906 312 L CB -0.432 41.643 42.059 0.026 0.000 1.228 312 L HN -0.178 nan 8.230 nan 0.000 0.517 313 S N 0.888 116.573 115.700 -0.025 0.000 2.370 313 S HA -0.165 4.294 4.470 -0.019 0.000 0.226 313 S C 2.080 176.731 174.600 0.085 0.000 1.033 313 S CA 1.641 59.867 58.200 0.042 0.000 1.011 313 S CB -0.514 62.775 63.200 0.149 0.000 0.852 313 S HN 0.600 nan 8.310 nan 0.000 0.457 314 G N 1.241 110.136 108.800 0.159 0.000 2.514 314 G HA2 -0.334 3.615 3.960 -0.019 0.000 0.217 314 G HA3 -0.334 3.615 3.960 -0.019 0.000 0.217 314 G C 1.908 176.804 174.900 -0.006 0.000 1.198 314 G CA 1.414 46.606 45.100 0.155 0.000 0.780 314 G HN 0.731 nan 8.290 nan 0.000 0.565 315 C N -0.173 119.081 119.300 -0.077 0.000 2.450 315 C HA 0.319 4.768 4.460 -0.019 0.000 0.279 315 C C 2.796 177.634 174.990 -0.253 0.000 1.335 315 C CA 0.410 59.234 59.018 -0.323 0.000 1.749 315 C CB -1.264 26.155 27.740 -0.536 0.000 1.963 315 C HN 0.293 nan 8.230 nan 0.000 0.501 316 L N 0.570 121.699 121.223 -0.157 0.000 2.093 316 L HA -0.092 4.236 4.340 -0.019 0.000 0.208 316 L C 3.075 179.879 176.870 -0.110 0.000 1.085 316 L CA 1.578 56.347 54.840 -0.119 0.000 0.755 316 L CB -0.705 41.295 42.059 -0.098 0.000 0.904 316 L HN 0.583 nan 8.230 nan 0.000 0.435 317 C N 0.362 119.549 119.300 -0.189 0.000 2.429 317 C HA -0.150 4.299 4.460 -0.019 0.000 0.277 317 C C 2.655 177.582 174.990 -0.106 0.000 1.262 317 C CA 1.027 59.904 59.018 -0.236 0.000 1.733 317 C CB -0.502 26.854 27.740 -0.641 0.000 2.010 317 C HN 0.515 nan 8.230 nan 0.000 0.483 318 E N -0.091 120.031 120.200 -0.129 0.000 2.077 318 E HA -0.199 4.139 4.350 -0.019 0.000 0.193 318 E C 2.173 178.699 176.600 -0.124 0.000 0.989 318 E CA 1.179 57.521 56.400 -0.097 0.000 0.800 318 E CB -0.308 29.345 29.700 -0.078 0.000 0.746 318 E HN 0.607 nan 8.360 nan 0.000 0.452 319 L N 0.387 121.525 121.223 -0.143 0.000 2.046 319 L HA -0.211 4.118 4.340 -0.019 0.000 0.208 319 L C 2.201 179.017 176.870 -0.090 0.000 1.077 319 L CA 1.784 56.525 54.840 -0.165 0.000 0.747 319 L CB -0.532 41.464 42.059 -0.105 0.000 0.896 319 L HN 0.241 nan 8.230 nan 0.000 0.432 320 Y N 0.229 120.471 120.300 -0.096 0.000 2.163 320 Y HA -0.230 4.311 4.550 -0.016 0.000 0.288 320 Y C 2.690 178.655 175.900 0.108 0.000 1.136 320 Y CA 1.746 59.855 58.100 0.016 0.000 1.147 320 Y CB -0.077 38.377 38.460 -0.009 0.000 0.987 320 Y HN 0.091 nan 8.280 nan 0.000 0.509 321 M N -0.161 119.508 119.600 0.115 0.000 2.159 321 M HA -0.137 4.332 4.480 -0.019 0.000 0.263 321 M C 2.425 178.768 176.300 0.072 0.000 1.063 321 M CA 1.500 56.885 55.300 0.142 0.000 1.110 321 M CB -1.631 31.060 32.600 0.152 0.000 1.374 321 M HN 0.465 nan 8.290 nan 0.000 0.411 322 A N -0.199 122.565 122.820 -0.093 0.000 1.933 322 A HA -0.199 4.110 4.320 -0.019 0.000 0.218 322 A C 2.067 179.596 177.584 -0.091 0.000 1.175 322 A CA 1.329 53.234 52.037 -0.221 0.000 0.628 322 A CB -1.000 17.601 19.000 -0.666 0.000 0.814 322 A HN 0.448 nan 8.150 nan 0.000 0.444 323 F N 0.143 119.959 119.950 -0.223 0.000 2.186 323 F HA -0.067 4.448 4.527 -0.020 0.000 0.299 323 F C 2.147 177.923 175.800 -0.041 0.000 1.090 323 F CA 1.650 59.655 58.000 0.007 0.000 1.307 323 F CB -0.196 38.766 39.000 -0.063 0.000 1.019 323 F HN 0.110 nan 8.300 nan 0.000 0.489 324 M N -0.327 119.157 119.600 -0.193 0.000 2.476 324 M HA -0.121 4.348 4.480 -0.019 0.000 0.262 324 M C 1.433 177.780 176.300 0.077 0.000 1.079 324 M CA 0.992 56.184 55.300 -0.180 0.000 1.104 324 M CB -0.650 31.906 32.600 -0.073 0.000 1.409 324 M HN 0.114 nan 8.290 nan 0.000 0.467 325 D N 0.812 121.343 120.400 0.219 0.000 2.123 325 D HA -0.075 4.554 4.640 -0.019 0.000 0.200 325 D C 2.035 178.484 176.300 0.250 0.000 0.976 325 D CA 1.171 55.431 54.000 0.434 0.000 0.831 325 D CB 0.120 41.096 40.800 0.294 0.000 0.974 325 D HN 0.251 nan 8.370 nan 0.000 0.469 326 R N -0.445 120.090 120.500 0.058 0.000 2.115 326 R HA -0.047 4.282 4.340 -0.019 0.000 0.226 326 R C 2.134 178.298 176.300 -0.226 0.000 1.100 326 R CA 0.321 56.400 56.100 -0.035 0.000 0.980 326 R CB -0.174 30.115 30.300 -0.018 0.000 0.875 326 R HN 0.163 nan 8.270 nan 0.000 0.445 327 L N -0.704 120.233 121.223 -0.475 0.000 2.027 327 L HA -0.130 4.199 4.340 -0.019 0.000 0.206 327 L C 1.175 177.546 176.870 -0.831 0.000 1.074 327 L CA 1.874 56.227 54.840 -0.812 0.000 0.745 327 L CB -0.104 41.198 42.059 -1.262 0.000 0.898 327 L HN 0.133 nan 8.230 nan 0.000 0.433 328 Y N -3.789 116.252 120.300 -0.433 0.000 2.426 328 Y HA 0.236 4.774 4.550 -0.020 0.000 0.249 328 Y C 0.363 175.829 175.900 -0.723 0.000 1.103 328 Y CA -0.489 57.239 58.100 -0.620 0.000 1.256 328 Y CB 0.279 38.222 38.460 -0.860 0.000 1.208 328 Y HN -0.088 nan 8.280 nan 0.000 0.519 329 F N 0.216 120.159 119.950 -0.012 0.000 2.550 329 F HA 0.235 4.751 4.527 -0.019 0.000 0.312 329 F C 1.362 177.175 175.800 0.021 0.000 1.256 329 F CA -0.472 57.540 58.000 0.020 0.000 1.182 329 F CB 0.483 39.544 39.000 0.102 0.000 1.383 329 F HN -0.035 nan 8.300 nan 0.000 0.541 330 S N -1.276 114.470 115.700 0.078 0.000 2.475 330 S HA -0.066 4.393 4.470 -0.019 0.000 0.224 330 S C 1.757 176.399 174.600 0.070 0.000 1.042 330 S CA 0.259 58.488 58.200 0.048 0.000 0.935 330 S CB -0.107 63.078 63.200 -0.026 0.000 0.801 330 S HN 0.457 nan 8.310 nan 0.000 0.509 331 N N 1.988 120.732 118.700 0.074 0.000 2.084 331 N HA 0.034 4.763 4.740 -0.019 0.000 0.188 331 N C 0.131 175.719 175.510 0.130 0.000 1.078 331 N CA 1.157 54.258 53.050 0.085 0.000 0.877 331 N CB -0.959 37.571 38.487 0.072 0.000 1.051 331 N HN 0.528 nan 8.380 nan 0.000 0.440 332 L N 1.541 122.867 121.223 0.172 0.000 3.260 332 L HA -0.201 4.128 4.340 -0.019 0.000 0.527 332 L C -0.402 176.593 176.870 0.209 0.000 1.002 332 L CA -0.060 54.923 54.840 0.239 0.000 1.246 332 L CB -0.722 41.511 42.059 0.290 0.000 1.077 332 L HN 0.497 nan 8.230 nan 0.000 0.594 333 D N 4.057 124.597 120.400 0.234 0.000 2.581 333 D HA -0.040 4.589 4.640 -0.019 0.000 0.238 333 D C 1.112 177.492 176.300 0.132 0.000 1.145 333 D CA 0.490 54.598 54.000 0.179 0.000 0.866 333 D CB 0.775 41.698 40.800 0.206 0.000 1.151 333 D HN 0.388 nan 8.370 nan 0.000 0.500 334 K N 2.234 122.692 120.400 0.097 0.000 2.365 334 K HA -0.068 4.241 4.320 -0.019 0.000 0.199 334 K C 0.979 177.606 176.600 0.044 0.000 1.045 334 K CA 0.587 56.912 56.287 0.062 0.000 0.962 334 K CB 0.381 32.914 32.500 0.055 0.000 0.759 334 K HN 0.372 nan 8.250 nan 0.000 0.469 335 D N 0.892 121.331 120.400 0.065 0.000 2.317 335 D HA 0.004 4.633 4.640 -0.019 0.000 0.211 335 D C 0.496 176.846 176.300 0.083 0.000 0.966 335 D CA 0.346 54.388 54.000 0.069 0.000 0.876 335 D CB 0.025 40.873 40.800 0.080 0.000 0.927 335 D HN 0.171 nan 8.370 nan 0.000 0.519 336 A N 0.422 123.248 122.820 0.009 0.000 2.346 336 A HA 0.268 4.577 4.320 -0.019 0.000 0.252 336 A C -0.259 177.086 177.584 -0.398 0.000 1.089 336 A CA -0.376 51.552 52.037 -0.182 0.000 0.797 336 A CB 0.058 18.862 19.000 -0.326 0.000 1.047 336 A HN 0.128 nan 8.150 nan 0.000 0.494 337 F N 1.080 120.346 119.950 -1.140 0.000 2.420 337 F HA 0.613 5.129 4.527 -0.018 0.000 0.352 337 F C -0.469 174.750 175.800 -0.970 0.000 1.108 337 F CA -0.371 56.907 58.000 -1.204 0.000 1.162 337 F CB 0.398 38.200 39.000 -1.997 0.000 1.118 337 F HN 0.336 nan 8.300 nan 0.000 0.510 338 I N 6.743 126.619 120.570 -1.158 0.000 2.548 338 I HA 0.294 4.453 4.170 -0.019 0.000 0.287 338 I C -1.080 174.536 176.117 -0.835 0.000 1.103 338 I CA -0.575 60.254 61.300 -0.785 0.000 1.049 338 I CB 1.795 39.627 38.000 -0.279 0.000 1.232 338 I HN 0.570 nan 8.210 nan 0.000 0.429 339 H N 5.849 124.431 119.070 -0.814 0.000 2.894 339 H HA 0.734 5.279 4.556 -0.018 0.000 0.367 339 H C -1.458 173.672 175.328 -0.330 0.000 1.144 339 H CA -0.793 54.955 56.048 -0.500 0.000 1.180 339 H CB 2.668 32.202 29.762 -0.380 0.000 1.758 339 H HN 0.798 nan 8.280 nan 0.000 0.541 340 R N 0.888 121.083 120.500 -0.508 0.000 2.739 340 R HA 0.558 4.887 4.340 -0.019 0.000 0.271 340 R C -0.872 175.283 176.300 -0.241 0.000 1.010 340 R CA -0.729 55.102 56.100 -0.450 0.000 0.897 340 R CB 1.199 30.657 30.300 -1.402 0.000 1.236 340 R HN 0.620 nan 8.270 nan 0.000 0.466 341 T N -2.397 112.102 114.554 -0.093 0.000 2.678 341 T HA 0.316 4.655 4.350 -0.019 0.000 0.260 341 T C 1.160 175.823 174.700 -0.062 0.000 0.932 341 T CA -0.344 61.724 62.100 -0.055 0.000 1.043 341 T CB 0.438 69.294 68.868 -0.019 0.000 1.413 341 T HN 0.211 nan 8.240 nan 0.000 0.568 342 V N 1.163 121.065 119.914 -0.020 0.000 2.392 342 V HA -0.081 4.028 4.120 -0.019 0.000 0.249 342 V C 1.606 177.699 176.094 -0.001 0.000 1.059 342 V CA 2.339 64.634 62.300 -0.008 0.000 1.051 342 V CB -1.176 30.671 31.823 0.040 0.000 0.658 342 V HN 0.886 nan 8.190 nan 0.000 0.455 343 D N -1.796 118.614 120.400 0.016 0.000 2.454 343 D HA 0.117 4.746 4.640 -0.019 0.000 0.219 343 D C 0.168 176.503 176.300 0.060 0.000 1.081 343 D CA 0.132 54.148 54.000 0.026 0.000 0.867 343 D CB 0.347 41.164 40.800 0.028 0.000 1.054 343 D HN 0.393 nan 8.370 nan 0.000 0.500 344 D N -0.329 120.137 120.400 0.111 0.000 2.457 344 D HA 0.262 4.891 4.640 -0.019 0.000 0.240 344 D C -1.083 175.405 176.300 0.312 0.000 1.041 344 D CA -0.442 53.704 54.000 0.243 0.000 0.861 344 D CB 1.840 42.834 40.800 0.324 0.000 1.394 344 D HN -0.068 nan 8.370 nan 0.000 0.473 345 Y N 0.617 121.024 120.300 0.178 0.000 2.393 345 Y HA 0.438 4.976 4.550 -0.019 0.000 0.341 345 Y C -0.730 175.268 175.900 0.164 0.000 0.988 345 Y CA -0.980 57.222 58.100 0.171 0.000 1.078 345 Y CB 1.626 40.216 38.460 0.217 0.000 1.203 345 Y HN 0.199 nan 8.280 nan 0.000 0.453 346 F N 6.060 125.905 119.950 -0.175 0.000 2.539 346 F HA 0.509 5.025 4.527 -0.019 0.000 0.328 346 F C -2.105 173.553 175.800 -0.237 0.000 1.148 346 F CA -2.180 55.597 58.000 -0.372 0.000 0.940 346 F CB 0.684 39.030 39.000 -1.091 0.000 1.194 346 F HN 0.312 nan 8.300 nan 0.000 0.438 347 F N 6.138 125.781 119.950 -0.513 0.000 2.547 347 F HA 0.696 5.213 4.527 -0.018 0.000 0.316 347 F C -1.460 173.978 175.800 -0.604 0.000 1.121 347 F CA -0.607 56.928 58.000 -0.775 0.000 0.911 347 F CB 1.144 39.240 39.000 -1.506 0.000 1.179 347 F HN 0.529 nan 8.300 nan 0.000 0.443 348 C N 2.937 121.475 119.300 -1.269 0.000 2.898 348 C HA 0.891 5.340 4.460 -0.019 0.000 0.304 348 C C -0.615 173.815 174.990 -0.932 0.000 1.237 348 C CA -0.779 57.686 59.018 -0.921 0.000 1.529 348 C CB 1.540 28.743 27.740 -0.896 0.000 2.021 348 C HN 0.865 nan 8.230 nan 0.000 0.474 349 S N 0.808 116.329 115.700 -0.297 0.000 2.558 349 S HA 0.526 4.985 4.470 -0.019 0.000 0.277 349 S C -2.404 172.219 174.600 0.038 0.000 1.143 349 S CA -0.531 57.626 58.200 -0.072 0.000 0.865 349 S CB 1.901 65.042 63.200 -0.098 0.000 1.102 349 S HN 0.563 nan 8.310 nan 0.000 0.454 350 P HA 0.030 nan 4.420 nan 0.000 0.225 350 P C -0.296 176.991 177.300 -0.021 0.000 1.156 350 P CA 0.726 63.740 63.100 -0.144 0.000 0.787 350 P CB -0.256 31.234 31.700 -0.350 0.000 0.802 351 H N 1.382 120.538 119.070 0.144 0.000 2.846 351 H HA 0.166 4.710 4.556 -0.019 0.000 0.278 351 H C -1.410 173.941 175.328 0.039 0.000 1.117 351 H CA -2.258 53.855 56.048 0.110 0.000 1.406 351 H CB 0.404 30.182 29.762 0.027 0.000 1.445 351 H HN 0.150 nan 8.280 nan 0.000 0.469 352 P HA -0.221 nan 4.420 nan 0.000 0.216 352 P C 1.512 178.876 177.300 0.107 0.000 1.150 352 P CA 1.445 64.459 63.100 -0.144 0.000 0.837 352 P CB 0.074 31.464 31.700 -0.518 0.000 0.786 353 H N 0.917 120.132 119.070 0.243 0.000 2.456 353 H HA -0.005 4.540 4.556 -0.019 0.000 0.296 353 H C 1.354 176.863 175.328 0.302 0.000 1.079 353 H CA 1.136 57.383 56.048 0.331 0.000 1.322 353 H CB -0.728 29.140 29.762 0.178 0.000 1.388 353 H HN 0.148 nan 8.280 nan 0.000 0.538 354 K N 0.662 120.923 120.400 -0.231 0.000 2.288 354 K HA 0.027 4.336 4.320 -0.019 0.000 0.201 354 K C 2.308 179.023 176.600 0.193 0.000 1.048 354 K CA 0.795 57.083 56.287 0.000 0.000 0.956 354 K CB 0.410 32.941 32.500 0.052 0.000 0.746 354 K HN 0.095 nan 8.250 nan 0.000 0.461 355 V N 0.370 120.400 119.914 0.195 0.000 2.379 355 V HA -0.217 3.891 4.120 -0.019 0.000 0.245 355 V C 1.714 177.854 176.094 0.077 0.000 1.044 355 V CA 1.476 63.876 62.300 0.166 0.000 1.036 355 V CB -0.569 31.281 31.823 0.045 0.000 0.664 355 V HN 0.185 nan 8.190 nan 0.000 0.453 356 Y N 1.017 121.407 120.300 0.149 0.000 2.128 356 Y HA -0.240 4.298 4.550 -0.019 0.000 0.284 356 Y C 2.574 178.536 175.900 0.105 0.000 1.154 356 Y CA 1.780 59.961 58.100 0.135 0.000 1.149 356 Y CB -0.692 37.835 38.460 0.112 0.000 0.976 356 Y HN 0.290 nan 8.280 nan 0.000 0.505 357 D N -0.685 119.867 120.400 0.253 0.000 2.149 357 D HA -0.210 4.419 4.640 -0.019 0.000 0.198 357 D C 2.046 178.381 176.300 0.059 0.000 0.990 357 D CA 1.229 55.310 54.000 0.135 0.000 0.839 357 D CB -0.712 40.163 40.800 0.125 0.000 0.948 357 D HN 0.301 nan 8.370 nan 0.000 0.460 358 F N 1.743 121.608 119.950 -0.140 0.000 2.102 358 F HA -0.147 4.369 4.527 -0.017 0.000 0.298 358 F C 2.392 178.145 175.800 -0.079 0.000 1.105 358 F CA 1.509 59.359 58.000 -0.249 0.000 1.239 358 F CB 0.006 38.601 39.000 -0.674 0.000 0.991 358 F HN -0.119 nan 8.300 nan 0.000 0.474 359 E N 0.313 120.602 120.200 0.148 0.000 2.058 359 E HA -0.240 4.099 4.350 -0.019 0.000 0.194 359 E C 2.247 178.856 176.600 0.014 0.000 0.997 359 E CA 1.851 58.321 56.400 0.116 0.000 0.801 359 E CB -0.310 29.509 29.700 0.200 0.000 0.746 359 E HN 0.495 nan 8.360 nan 0.000 0.450 360 L N 0.432 121.669 121.223 0.024 0.000 2.056 360 L HA -0.181 4.148 4.340 -0.019 0.000 0.207 360 L C 2.701 179.507 176.870 -0.106 0.000 1.078 360 L CA 0.559 55.388 54.840 -0.019 0.000 0.749 360 L CB -0.484 41.583 42.059 0.012 0.000 0.901 360 L HN 0.250 nan 8.230 nan 0.000 0.433 361 L N -0.153 120.974 121.223 -0.159 0.000 1.989 361 L HA -0.232 4.097 4.340 -0.019 0.000 0.211 361 L C 2.413 179.078 176.870 -0.342 0.000 1.071 361 L CA 1.767 56.449 54.840 -0.263 0.000 0.749 361 L CB -0.487 41.405 42.059 -0.278 0.000 0.890 361 L HN 0.091 nan 8.230 nan 0.000 0.431 362 I N -0.214 120.145 120.570 -0.352 0.000 2.264 362 I HA -0.329 3.830 4.170 -0.019 0.000 0.248 362 I C 2.406 178.436 176.117 -0.145 0.000 1.111 362 I CA 1.630 62.778 61.300 -0.254 0.000 1.382 362 I CB -0.623 37.187 38.000 -0.317 0.000 1.060 362 I HN 0.423 nan 8.210 nan 0.000 0.418 363 K N 0.004 120.329 120.400 -0.125 0.000 2.217 363 K HA -0.058 4.251 4.320 -0.019 0.000 0.202 363 K C 2.028 178.545 176.600 -0.137 0.000 1.051 363 K CA 1.039 57.278 56.287 -0.080 0.000 0.952 363 K CB -0.291 32.184 32.500 -0.042 0.000 0.736 363 K HN 0.391 nan 8.250 nan 0.000 0.453 364 G N 0.419 109.091 108.800 -0.213 0.000 2.421 364 G HA2 -0.134 3.815 3.960 -0.019 0.000 0.217 364 G HA3 -0.134 3.815 3.960 -0.019 0.000 0.217 364 G C 1.457 176.098 174.900 -0.432 0.000 1.143 364 G CA 0.361 45.296 45.100 -0.274 0.000 0.784 364 G HN 0.062 nan 8.290 nan 0.000 0.541 365 V N -0.747 118.830 119.914 -0.561 0.000 2.379 365 V HA 0.182 4.291 4.120 -0.019 0.000 0.243 365 V C 0.902 176.570 176.094 -0.711 0.000 1.035 365 V CA 0.783 62.539 62.300 -0.907 0.000 1.035 365 V CB -0.460 30.664 31.823 -1.166 0.000 0.673 365 V HN 0.257 nan 8.190 nan 0.000 0.457 366 Y N -1.163 119.004 120.300 -0.222 0.000 2.650 366 Y HA 0.678 5.216 4.550 -0.020 0.000 0.331 366 Y C 0.133 175.984 175.900 -0.081 0.000 1.082 366 Y CA -1.419 56.613 58.100 -0.114 0.000 1.171 366 Y CB 0.926 39.342 38.460 -0.074 0.000 1.326 366 Y HN -0.052 nan 8.280 nan 0.000 0.513 367 Q N 1.495 121.393 119.800 0.162 0.000 2.303 367 Q HA 0.572 4.901 4.340 -0.019 0.000 0.257 367 Q C -0.995 175.053 176.000 0.080 0.000 0.941 367 Q CA -0.538 55.317 55.803 0.087 0.000 0.931 367 Q CB 1.065 29.849 28.738 0.077 0.000 1.215 367 Q HN 0.560 nan 8.270 nan 0.000 0.437 368 V N 0.879 120.828 119.914 0.059 0.000 3.204 368 V HA 0.711 4.820 4.120 -0.019 0.000 0.316 368 V C -0.733 175.387 176.094 0.043 0.000 1.160 368 V CA -1.063 61.267 62.300 0.051 0.000 1.044 368 V CB 2.401 34.258 31.823 0.057 0.000 1.136 368 V HN 0.727 nan 8.190 nan 0.000 0.455 369 N N 2.135 120.861 118.700 0.043 0.000 2.564 369 N HA 0.434 5.163 4.740 -0.019 0.000 0.248 369 N C -2.187 173.353 175.510 0.049 0.000 0.986 369 N CA -1.415 51.657 53.050 0.038 0.000 0.921 369 N CB 1.869 40.372 38.487 0.026 0.000 1.136 369 N HN 0.578 nan 8.380 nan 0.000 0.509 370 P HA -0.110 nan 4.420 nan 0.000 0.228 370 P C 1.221 178.560 177.300 0.065 0.000 1.151 370 P CA 1.004 64.147 63.100 0.071 0.000 0.770 370 P CB 0.435 32.173 31.700 0.063 0.000 0.786 371 T N -1.418 113.161 114.554 0.042 0.000 2.942 371 T HA -0.024 4.315 4.350 -0.019 0.000 0.265 371 T C 1.615 176.327 174.700 0.021 0.000 1.062 371 T CA 0.929 63.044 62.100 0.026 0.000 1.139 371 T CB -0.465 68.410 68.868 0.012 0.000 0.883 371 T HN -0.117 nan 8.240 nan 0.000 0.468 372 K N 1.489 121.905 120.400 0.027 0.000 2.397 372 K HA 0.190 4.499 4.320 -0.019 0.000 0.202 372 K C -0.135 176.486 176.600 0.034 0.000 1.022 372 K CA -0.004 56.294 56.287 0.019 0.000 1.141 372 K CB 0.253 32.761 32.500 0.013 0.000 0.857 372 K HN 0.270 nan 8.250 nan 0.000 0.514 373 T N 2.164 116.751 114.554 0.055 0.000 2.806 373 T HA 0.317 4.656 4.350 -0.019 0.000 0.290 373 T C -0.175 174.556 174.700 0.052 0.000 0.966 373 T CA -0.399 61.746 62.100 0.074 0.000 1.060 373 T CB 0.927 69.865 68.868 0.115 0.000 0.927 373 T HN -0.045 nan 8.240 nan 0.000 0.485 374 R N 2.236 122.754 120.500 0.030 0.000 2.513 374 R HA 0.717 5.045 4.340 -0.019 0.000 0.301 374 R C -0.391 175.898 176.300 -0.018 0.000 0.968 374 R CA -0.672 55.427 56.100 -0.002 0.000 0.872 374 R CB 1.761 32.049 30.300 -0.020 0.000 1.177 374 R HN 0.667 nan 8.270 nan 0.000 0.444 375 T N 0.442 114.953 114.554 -0.071 0.000 2.821 375 T HA 0.219 4.558 4.350 -0.019 0.000 0.306 375 T C -0.106 174.548 174.700 -0.077 0.000 1.313 375 T CA -0.619 61.421 62.100 -0.101 0.000 1.012 375 T CB 1.053 69.762 68.868 -0.265 0.000 1.298 375 T HN 0.658 nan 8.240 nan 0.000 0.502 376 N N 2.449 121.145 118.700 -0.007 0.000 2.205 376 N HA 0.136 4.865 4.740 -0.019 0.000 0.201 376 N C 0.271 175.854 175.510 0.121 0.000 1.128 376 N CA -0.216 52.870 53.050 0.061 0.000 0.867 376 N CB -0.363 38.173 38.487 0.081 0.000 0.996 376 N HN 0.550 nan 8.380 nan 0.000 0.503 377 L N 2.258 123.502 121.223 0.034 0.000 2.601 377 L HA 0.083 4.412 4.340 -0.019 0.000 0.277 377 L C -1.067 175.901 176.870 0.163 0.000 1.219 377 L CA -0.856 54.007 54.840 0.039 0.000 0.915 377 L CB 0.221 42.184 42.059 -0.161 0.000 1.160 377 L HN -0.020 nan 8.230 nan 0.000 0.494 378 P HA -0.044 nan 4.420 nan 0.000 0.259 378 P C 0.871 178.294 177.300 0.205 0.000 1.307 378 P CA 0.545 63.755 63.100 0.182 0.000 0.768 378 P CB 0.209 32.005 31.700 0.160 0.000 1.199 379 T N -1.640 113.102 114.554 0.313 0.000 2.953 379 T HA 0.015 4.354 4.350 -0.019 0.000 0.247 379 T C 0.615 175.461 174.700 0.245 0.000 1.029 379 T CA 0.593 62.874 62.100 0.301 0.000 1.144 379 T CB -0.465 68.683 68.868 0.467 0.000 0.870 379 T HN 0.251 nan 8.240 nan 0.000 0.446 380 H N 1.126 120.273 119.070 0.129 0.000 2.757 380 H HA 0.254 4.798 4.556 -0.019 0.000 0.370 380 H C 1.451 176.816 175.328 0.061 0.000 1.172 380 H CA 0.179 56.291 56.048 0.107 0.000 1.426 380 H CB 0.510 30.345 29.762 0.121 0.000 1.438 380 H HN 0.093 nan 8.280 nan 0.000 0.612 381 R N 0.205 120.799 120.500 0.156 0.000 2.148 381 R HA -0.029 4.300 4.340 -0.019 0.000 0.223 381 R C -0.141 175.980 176.300 -0.297 0.000 1.088 381 R CA 1.092 57.163 56.100 -0.049 0.000 0.985 381 R CB 0.047 30.346 30.300 -0.002 0.000 0.880 381 R HN 0.605 nan 8.270 nan 0.000 0.451 382 H N -0.444 118.702 119.070 0.127 0.000 2.429 382 H HA 0.259 4.803 4.556 -0.019 0.000 0.231 382 H C -2.515 172.863 175.328 0.083 0.000 1.416 382 H CA -2.144 53.958 56.048 0.090 0.000 1.443 382 H CB 0.622 30.426 29.762 0.070 0.000 1.591 382 H HN -0.041 nan 8.280 nan 0.000 0.507 383 P HA 0.067 nan 4.420 nan 0.000 0.276 383 P C -0.117 177.225 177.300 0.071 0.000 1.264 383 P CA -0.338 62.815 63.100 0.089 0.000 0.769 383 P CB 0.896 32.651 31.700 0.091 0.000 0.840 384 Q N 1.827 121.655 119.800 0.046 0.000 2.256 384 Q HA 0.130 4.459 4.340 -0.019 0.000 0.254 384 Q C 0.571 176.588 176.000 0.028 0.000 0.916 384 Q CA 0.073 55.897 55.803 0.035 0.000 0.932 384 Q CB 0.788 29.538 28.738 0.019 0.000 1.207 384 Q HN 0.272 nan 8.270 nan 0.000 0.426 385 D N 2.193 122.609 120.400 0.026 0.000 2.305 385 D HA -0.006 4.623 4.640 -0.019 0.000 0.206 385 D C -0.618 175.695 176.300 0.021 0.000 0.974 385 D CA 0.622 54.635 54.000 0.022 0.000 0.871 385 D CB 0.578 41.388 40.800 0.017 0.000 0.947 385 D HN 0.548 nan 8.370 nan 0.000 0.516 386 E N 0.954 121.158 120.200 0.006 0.000 2.155 386 E HA 0.241 4.580 4.350 -0.019 0.000 0.264 386 E C -0.297 176.284 176.600 -0.032 0.000 0.886 386 E CA -0.607 55.786 56.400 -0.011 0.000 0.752 386 E CB 2.152 31.834 29.700 -0.030 0.000 1.133 386 E HN 0.112 nan 8.360 nan 0.000 0.414 387 I N 0.713 121.254 120.570 -0.048 0.000 2.404 387 I HA 0.557 4.716 4.170 -0.019 0.000 0.293 387 I C -2.850 173.164 176.117 -0.172 0.000 0.992 387 I CA -2.926 58.305 61.300 -0.114 0.000 1.149 387 I CB 1.124 39.041 38.000 -0.138 0.000 1.315 387 I HN 0.193 nan 8.210 nan 0.000 0.446 388 P HA 0.380 nan 4.420 nan 0.000 0.285 388 P C -1.716 175.514 177.300 -0.116 0.000 1.259 388 P CA -0.001 63.017 63.100 -0.136 0.000 0.794 388 P CB 0.940 32.567 31.700 -0.121 0.000 0.940 389 Y N 2.272 122.420 120.300 -0.252 0.000 2.390 389 Y HA 0.217 4.756 4.550 -0.019 0.000 0.324 389 Y C -0.456 175.354 175.900 -0.149 0.000 1.151 389 Y CA -0.565 57.379 58.100 -0.261 0.000 1.053 389 Y CB 0.957 39.076 38.460 -0.569 0.000 1.277 389 Y HN 0.613 nan 8.280 nan 0.000 0.432 390 C N 4.802 123.704 119.300 -0.663 0.000 3.727 390 C HA -0.080 4.369 4.460 -0.019 0.000 0.293 390 C C 1.575 176.347 174.990 -0.364 0.000 1.339 390 C CA 1.478 60.178 59.018 -0.529 0.000 2.150 390 C CB -2.225 25.156 27.740 -0.599 0.000 1.383 390 C HN 1.945 nan 8.230 nan 0.000 0.614 391 G N 0.135 108.748 108.800 -0.311 0.000 2.203 391 G HA2 -0.265 3.684 3.960 -0.019 0.000 0.263 391 G HA3 -0.265 3.684 3.960 -0.019 0.000 0.263 391 G C -0.266 174.410 174.900 -0.374 0.000 1.012 391 G CA 1.223 46.139 45.100 -0.308 0.000 0.749 391 G HN 0.777 nan 8.290 nan 0.000 0.512 392 K N -1.017 119.146 120.400 -0.396 0.000 2.477 392 K HA 0.762 5.071 4.320 -0.019 0.000 0.255 392 K C -0.280 176.049 176.600 -0.452 0.000 0.952 392 K CA -0.700 55.271 56.287 -0.527 0.000 0.826 392 K CB 1.711 33.695 32.500 -0.861 0.000 1.331 392 K HN 0.105 nan 8.250 nan 0.000 0.437 393 I N 3.218 123.497 120.570 -0.484 0.000 2.354 393 I HA 0.334 4.493 4.170 -0.019 0.000 0.286 393 I C -0.885 174.951 176.117 -0.468 0.000 1.007 393 I CA -0.548 60.544 61.300 -0.347 0.000 1.167 393 I CB 0.538 38.408 38.000 -0.216 0.000 1.320 393 I HN 0.362 nan 8.210 nan 0.000 0.458 394 F N 5.024 124.747 119.950 -0.379 0.000 2.411 394 F HA 0.267 4.783 4.527 -0.018 0.000 0.355 394 F C 0.817 176.491 175.800 -0.210 0.000 1.117 394 F CA -0.350 57.380 58.000 -0.449 0.000 1.139 394 F CB 0.547 39.113 39.000 -0.723 0.000 1.120 394 F HN 0.448 nan 8.300 nan 0.000 0.493 395 N N 4.596 123.322 118.700 0.042 0.000 2.422 395 N HA 0.209 4.938 4.740 -0.019 0.000 0.266 395 N C 0.595 176.228 175.510 0.205 0.000 1.007 395 N CA -0.103 53.001 53.050 0.091 0.000 0.941 395 N CB 1.123 39.638 38.487 0.047 0.000 1.115 395 N HN 0.692 nan 8.380 nan 0.000 0.492 396 L N 2.065 123.385 121.223 0.161 0.000 2.240 396 L HA -0.039 4.290 4.340 -0.019 0.000 0.211 396 L C 1.830 178.721 176.870 0.035 0.000 1.106 396 L CA 0.826 55.764 54.840 0.162 0.000 0.793 396 L CB -0.197 41.914 42.059 0.087 0.000 0.927 396 L HN 0.501 nan 8.230 nan 0.000 0.446 397 T N -1.191 113.365 114.554 0.005 0.000 2.781 397 T HA -0.124 4.215 4.350 -0.019 0.000 0.252 397 T C 1.932 176.623 174.700 -0.016 0.000 1.039 397 T CA 1.840 63.915 62.100 -0.041 0.000 1.147 397 T CB -0.317 68.528 68.868 -0.039 0.000 0.865 397 T HN 0.446 nan 8.240 nan 0.000 0.423 398 T N -0.317 114.250 114.554 0.021 0.000 3.055 398 T HA 0.084 4.423 4.350 -0.019 0.000 0.265 398 T C 1.194 175.943 174.700 0.082 0.000 1.111 398 T CA 0.606 62.726 62.100 0.033 0.000 1.118 398 T CB -0.194 68.692 68.868 0.030 0.000 0.909 398 T HN 0.402 nan 8.240 nan 0.000 0.501 399 R N -0.468 120.122 120.500 0.150 0.000 3.922 399 R HA -0.125 4.204 4.340 -0.019 0.000 0.447 399 R C -0.375 176.168 176.300 0.405 0.000 1.035 399 R CA 1.154 57.424 56.100 0.285 0.000 1.289 399 R CB -1.751 28.591 30.300 0.069 0.000 1.906 399 R HN 0.436 nan 8.270 nan 0.000 0.540 400 Q N 0.691 120.644 119.800 0.255 0.000 2.392 400 Q HA 0.303 4.632 4.340 -0.019 0.000 0.262 400 Q C -0.008 176.059 176.000 0.113 0.000 1.003 400 Q CA 0.362 56.298 55.803 0.223 0.000 0.888 400 Q CB 0.992 29.785 28.738 0.093 0.000 1.260 400 Q HN 0.065 nan 8.270 nan 0.000 0.435 401 V N 3.833 123.805 119.914 0.096 0.000 2.483 401 V HA 0.434 4.543 4.120 -0.019 0.000 0.297 401 V C -0.017 175.982 176.094 -0.157 0.000 1.027 401 V CA -0.780 61.402 62.300 -0.196 0.000 0.855 401 V CB 1.677 33.336 31.823 -0.273 0.000 0.995 401 V HN 0.577 nan 8.190 nan 0.000 0.424 402 R N 1.903 122.258 120.500 -0.241 0.000 2.787 402 R HA 0.598 4.927 4.340 -0.019 0.000 0.271 402 R C -0.353 175.801 176.300 -0.242 0.000 0.993 402 R CA -0.721 55.276 56.100 -0.171 0.000 0.993 402 R CB 1.818 32.054 30.300 -0.106 0.000 1.155 402 R HN 0.633 nan 8.270 nan 0.000 0.486 403 T N 2.251 116.697 114.554 -0.179 0.000 2.814 403 T HA 0.130 4.469 4.350 -0.019 0.000 0.297 403 T C 0.359 174.861 174.700 -0.329 0.000 0.956 403 T CA -0.453 61.465 62.100 -0.302 0.000 1.123 403 T CB 0.371 69.042 68.868 -0.328 0.000 0.902 403 T HN 0.273 nan 8.240 nan 0.000 0.528 404 L N 4.590 125.579 121.223 -0.391 0.000 2.367 404 L HA 0.358 4.687 4.340 -0.019 0.000 0.275 404 L C -1.227 175.377 176.870 -0.443 0.000 1.129 404 L CA -0.129 54.526 54.840 -0.307 0.000 0.839 404 L CB -0.109 41.792 42.059 -0.263 0.000 1.133 404 L HN 0.557 nan 8.230 nan 0.000 0.453 405 Y N 4.303 124.515 120.300 -0.146 0.000 2.335 405 Y HA 0.395 4.934 4.550 -0.018 0.000 0.338 405 Y C 0.093 175.880 175.900 -0.189 0.000 0.977 405 Y CA -0.545 57.466 58.100 -0.148 0.000 1.114 405 Y CB 1.397 39.743 38.460 -0.190 0.000 1.182 405 Y HN 0.484 nan 8.280 nan 0.000 0.463 406 K N 5.192 125.556 120.400 -0.060 0.000 2.290 406 K HA 0.494 4.803 4.320 -0.019 0.000 0.250 406 K C -1.568 174.887 176.600 -0.242 0.000 1.092 406 K CA -0.109 56.086 56.287 -0.153 0.000 1.006 406 K CB -0.064 32.328 32.500 -0.180 0.000 1.549 406 K HN 0.659 nan 8.250 nan 0.000 0.436 407 L N 5.486 126.582 121.223 -0.211 0.000 2.492 407 L HA 0.371 4.700 4.340 -0.019 0.000 0.258 407 L C -2.215 174.577 176.870 -0.131 0.000 1.028 407 L CA -2.034 52.656 54.840 -0.250 0.000 0.900 407 L CB 1.296 43.282 42.059 -0.121 0.000 1.191 407 L HN 0.397 nan 8.230 nan 0.000 0.459 408 P HA 0.099 nan 4.420 nan 0.000 0.270 408 P C -2.435 174.900 177.300 0.058 0.000 1.227 408 P CA -0.780 62.305 63.100 -0.026 0.000 0.788 408 P CB -0.308 31.388 31.700 -0.008 0.000 0.926 409 P HA -0.035 nan 4.420 nan 0.000 0.267 409 P C -0.192 177.159 177.300 0.085 0.000 1.205 409 P CA 0.395 63.529 63.100 0.057 0.000 0.765 409 P CB 0.087 31.793 31.700 0.010 0.000 0.828 410 N N -0.539 118.224 118.700 0.105 0.000 2.776 410 N HA -0.236 4.493 4.740 -0.019 0.000 0.250 410 N C -0.381 175.203 175.510 0.122 0.000 1.112 410 N CA 0.683 53.791 53.050 0.096 0.000 0.733 410 N CB -2.246 36.275 38.487 0.057 0.000 1.097 410 N HN 0.579 nan 8.380 nan 0.000 0.558 411 Y N 1.962 122.278 120.300 0.028 0.000 2.377 411 Y HA 0.147 4.686 4.550 -0.019 0.000 0.330 411 Y C 0.698 176.614 175.900 0.026 0.000 1.108 411 Y CA 0.016 58.135 58.100 0.031 0.000 1.308 411 Y CB 0.591 39.055 38.460 0.006 0.000 1.216 411 Y HN -0.017 nan 8.280 nan 0.000 0.518 412 E N 6.930 126.832 120.200 -0.497 0.000 2.052 412 E HA 0.033 4.372 4.350 -0.019 0.000 0.283 412 E C 0.689 176.940 176.600 -0.581 0.000 1.071 412 E CA -0.117 56.038 56.400 -0.409 0.000 0.851 412 E CB 1.031 30.520 29.700 -0.353 0.000 1.066 412 E HN 0.814 nan 8.360 nan 0.000 0.396 413 I N 4.603 125.008 120.570 -0.276 0.000 2.335 413 I HA -0.296 3.863 4.170 -0.019 0.000 0.251 413 I C 2.442 178.442 176.117 -0.195 0.000 1.129 413 I CA 1.522 62.726 61.300 -0.161 0.000 1.402 413 I CB -0.108 37.741 38.000 -0.252 0.000 1.069 413 I HN 0.448 nan 8.210 nan 0.000 0.424 414 R N -0.721 119.710 120.500 -0.114 0.000 2.200 414 R HA -0.224 4.105 4.340 -0.019 0.000 0.234 414 R C 1.762 178.030 176.300 -0.053 0.000 1.127 414 R CA 1.645 57.768 56.100 0.038 0.000 0.989 414 R CB -1.178 29.122 30.300 0.000 0.000 0.869 414 R HN 0.438 nan 8.270 nan 0.000 0.459 415 H N 0.874 119.869 119.070 -0.125 0.000 2.521 415 H HA 0.020 4.565 4.556 -0.018 0.000 0.286 415 H C 1.368 176.729 175.328 0.054 0.000 1.034 415 H CA 1.058 57.081 56.048 -0.043 0.000 1.278 415 H CB 0.126 29.768 29.762 -0.199 0.000 1.386 415 H HN 0.331 nan 8.280 nan 0.000 0.567 416 K N -0.182 120.164 120.400 -0.090 0.000 2.365 416 K HA 0.018 4.327 4.320 -0.019 0.000 0.197 416 K C -0.403 176.089 176.600 -0.179 0.000 1.042 416 K CA 0.178 56.319 56.287 -0.243 0.000 0.987 416 K CB 0.357 32.520 32.500 -0.562 0.000 0.779 416 K HN -0.064 nan 8.250 nan 0.000 0.484 417 F N 0.634 120.767 119.950 0.306 0.000 2.507 417 F HA 0.379 4.895 4.527 -0.018 0.000 0.327 417 F C -0.023 175.856 175.800 0.132 0.000 1.068 417 F CA -1.188 56.914 58.000 0.169 0.000 0.965 417 F CB 1.160 40.150 39.000 -0.017 0.000 1.192 417 F HN -0.394 nan 8.300 nan 0.000 0.476 418 K N 2.743 123.259 120.400 0.193 0.000 2.473 418 K HA 0.458 4.767 4.320 -0.019 0.000 0.246 418 K C -0.348 176.232 176.600 -0.034 0.000 1.011 418 K CA -0.115 56.166 56.287 -0.011 0.000 0.984 418 K CB 0.379 32.772 32.500 -0.179 0.000 1.250 418 K HN 0.794 nan 8.250 nan 0.000 0.454 419 L N 2.372 123.582 121.223 -0.022 0.000 2.477 419 L HA 0.228 4.556 4.340 -0.019 0.000 0.220 419 L C -0.194 176.472 176.870 -0.339 0.000 1.106 419 L CA -0.143 54.499 54.840 -0.330 0.000 0.851 419 L CB 0.125 41.962 42.059 -0.371 0.000 0.994 419 L HN 0.463 nan 8.230 nan 0.000 0.462 420 W N 0.258 121.636 121.300 0.130 0.000 2.532 420 W HA 0.415 5.064 4.660 -0.019 0.000 0.321 420 W C -0.029 176.618 176.519 0.212 0.000 1.037 420 W CA -0.502 56.946 57.345 0.172 0.000 1.220 420 W CB 0.901 30.379 29.460 0.031 0.000 1.361 420 W HN -0.242 nan 8.180 nan 0.000 0.468 421 N N 3.034 122.067 118.700 0.554 0.000 2.491 421 N HA 0.149 4.878 4.740 -0.019 0.000 0.274 421 N C -0.283 175.539 175.510 0.519 0.000 1.023 421 N CA -0.693 52.607 53.050 0.417 0.000 0.902 421 N CB 0.704 39.330 38.487 0.231 0.000 1.267 421 N HN 0.395 nan 8.380 nan 0.000 0.503 422 F N 3.024 123.182 119.950 0.347 0.000 2.365 422 F HA 0.129 4.645 4.527 -0.018 0.000 0.300 422 F C 1.348 177.244 175.800 0.160 0.000 1.090 422 F CA 0.993 59.172 58.000 0.298 0.000 1.408 422 F CB 0.367 39.513 39.000 0.244 0.000 1.060 422 F HN 0.509 nan 8.300 nan 0.000 0.534 423 N N -0.196 118.637 118.700 0.221 0.000 2.336 423 N HA -0.028 4.701 4.740 -0.019 0.000 0.189 423 N C -0.240 175.296 175.510 0.043 0.000 1.113 423 N CA 0.342 53.455 53.050 0.106 0.000 0.858 423 N CB -0.043 38.528 38.487 0.139 0.000 0.970 423 N HN 0.155 nan 8.380 nan 0.000 0.471 424 N N 1.257 119.988 118.700 0.052 0.000 2.722 424 N HA 0.076 4.805 4.740 -0.019 0.000 0.242 424 N C -1.334 174.193 175.510 0.029 0.000 1.398 424 N CA -0.133 52.940 53.050 0.038 0.000 0.755 424 N CB 0.486 39.016 38.487 0.071 0.000 1.268 424 N HN -0.005 nan 8.380 nan 0.000 0.522 425 Q N 1.426 121.139 119.800 -0.144 0.000 2.259 425 Q HA 0.462 4.790 4.340 -0.019 0.000 0.249 425 Q C -0.105 175.808 176.000 -0.146 0.000 0.914 425 Q CA -0.243 55.285 55.803 -0.458 0.000 0.904 425 Q CB 2.089 30.282 28.738 -0.908 0.000 1.213 425 Q HN 0.455 nan 8.270 nan 0.000 0.428 426 I N 1.544 122.132 120.570 0.031 0.000 2.404 426 I HA 0.169 4.328 4.170 -0.019 0.000 0.293 426 I C 0.371 176.541 176.117 0.089 0.000 0.992 426 I CA -0.623 60.783 61.300 0.177 0.000 1.149 426 I CB 1.803 40.086 38.000 0.471 0.000 1.315 426 I HN 0.638 nan 8.210 nan 0.000 0.446 427 S N 2.026 117.556 115.700 -0.283 0.000 2.593 427 S HA 0.053 4.512 4.470 -0.019 0.000 0.269 427 S C 0.759 175.309 174.600 -0.083 0.000 1.334 427 S CA -0.542 57.363 58.200 -0.491 0.000 1.015 427 S CB 0.996 63.867 63.200 -0.549 0.000 0.912 427 S HN 0.752 nan 8.310 nan 0.000 0.541 428 D N 0.253 120.457 120.400 -0.327 0.000 2.263 428 D HA -0.171 4.458 4.640 -0.019 0.000 0.208 428 D C 0.813 177.058 176.300 -0.091 0.000 0.971 428 D CA 1.196 54.842 54.000 -0.589 0.000 0.867 428 D CB -0.479 39.940 40.800 -0.636 0.000 0.929 428 D HN 0.720 nan 8.370 nan 0.000 0.492 429 D N -1.190 119.182 120.400 -0.046 0.000 2.328 429 D HA -0.030 4.599 4.640 -0.019 0.000 0.221 429 D C 0.039 176.313 176.300 -0.043 0.000 1.072 429 D CA -0.281 53.700 54.000 -0.032 0.000 0.850 429 D CB -0.614 40.164 40.800 -0.036 0.000 0.922 429 D HN 0.037 nan 8.370 nan 0.000 0.516 430 N N 0.593 119.309 118.700 0.027 0.000 2.757 430 N HA 0.216 4.945 4.740 -0.019 0.000 0.296 430 N C -2.091 173.360 175.510 -0.098 0.000 1.874 430 N CA -1.789 51.238 53.050 -0.038 0.000 0.885 430 N CB 1.320 39.814 38.487 0.012 0.000 1.242 430 N HN -0.115 nan 8.380 nan 0.000 0.488 431 P HA 0.001 nan 4.420 nan 0.000 0.219 431 P C 1.073 178.169 177.300 -0.340 0.000 1.150 431 P CA 0.739 63.486 63.100 -0.589 0.000 0.814 431 P CB 0.374 31.808 31.700 -0.442 0.000 0.787 432 A N 0.392 122.933 122.820 -0.464 0.000 1.902 432 A HA -0.216 4.092 4.320 -0.019 0.000 0.217 432 A C 2.450 180.017 177.584 -0.028 0.000 1.181 432 A CA 1.867 53.794 52.037 -0.183 0.000 0.623 432 A CB -1.217 17.612 19.000 -0.285 0.000 0.818 432 A HN 0.074 nan 8.150 nan 0.000 0.443 433 R N -1.459 119.014 120.500 -0.046 0.000 2.083 433 R HA -0.165 4.164 4.340 -0.019 0.000 0.237 433 R C 1.929 178.254 176.300 0.042 0.000 1.137 433 R CA 2.030 58.138 56.100 0.015 0.000 0.951 433 R CB -0.605 29.718 30.300 0.038 0.000 0.851 433 R HN 0.464 nan 8.270 nan 0.000 0.434 434 F N 0.600 120.470 119.950 -0.133 0.000 2.102 434 F HA -0.153 4.362 4.527 -0.019 0.000 0.298 434 F C 1.948 177.640 175.800 -0.180 0.000 1.105 434 F CA 1.468 59.361 58.000 -0.179 0.000 1.239 434 F CB -0.153 38.597 39.000 -0.416 0.000 0.991 434 F HN 0.051 nan 8.300 nan 0.000 0.474 435 L N -0.123 121.091 121.223 -0.015 0.000 2.056 435 L HA -0.230 4.099 4.340 -0.019 0.000 0.207 435 L C 2.345 179.185 176.870 -0.049 0.000 1.078 435 L CA 1.604 56.417 54.840 -0.046 0.000 0.749 435 L CB -0.515 41.614 42.059 0.118 0.000 0.901 435 L HN 0.295 nan 8.230 nan 0.000 0.433 436 Q N -0.431 119.367 119.800 -0.002 0.000 2.046 436 Q HA -0.279 4.050 4.340 -0.019 0.000 0.200 436 Q C 2.160 178.139 176.000 -0.035 0.000 0.975 436 Q CA 1.736 57.545 55.803 0.009 0.000 0.836 436 Q CB -0.077 28.675 28.738 0.023 0.000 0.896 436 Q HN 0.333 nan 8.270 nan 0.000 0.428 437 K N 0.514 120.862 120.400 -0.086 0.000 2.113 437 K HA -0.193 4.115 4.320 -0.019 0.000 0.208 437 K C 1.969 178.465 176.600 -0.174 0.000 1.047 437 K CA 1.250 57.471 56.287 -0.111 0.000 0.928 437 K CB -0.163 32.259 32.500 -0.130 0.000 0.716 437 K HN 0.192 nan 8.250 nan 0.000 0.446 438 A N 0.639 123.271 122.820 -0.314 0.000 1.972 438 A HA -0.121 4.188 4.320 -0.019 0.000 0.219 438 A C 1.862 179.326 177.584 -0.200 0.000 1.169 438 A CA 1.328 53.136 52.037 -0.381 0.000 0.635 438 A CB -0.223 18.465 19.000 -0.521 0.000 0.810 438 A HN 0.306 nan 8.150 nan 0.000 0.446 439 M N 0.458 120.047 119.600 -0.018 0.000 2.495 439 M HA 0.119 4.588 4.480 -0.019 0.000 0.237 439 M C -0.469 176.011 176.300 0.301 0.000 1.131 439 M CA -0.239 55.175 55.300 0.191 0.000 1.032 439 M CB -0.911 31.820 32.600 0.220 0.000 1.513 439 M HN 0.183 nan 8.290 nan 0.000 0.488 440 D N 0.049 120.556 120.400 0.178 0.000 2.390 440 D HA -0.075 4.554 4.640 -0.019 0.000 0.236 440 D C 0.812 177.306 176.300 0.323 0.000 1.189 440 D CA 0.169 54.278 54.000 0.180 0.000 0.887 440 D CB 0.893 41.758 40.800 0.109 0.000 1.198 440 D HN 0.078 nan 8.370 nan 0.000 0.444 441 F N 2.048 122.008 119.950 0.018 0.000 2.163 441 F HA 0.037 4.553 4.527 -0.018 0.000 0.297 441 F C -1.029 174.777 175.800 0.010 0.000 1.094 441 F CA 0.368 58.323 58.000 -0.075 0.000 1.290 441 F CB -1.032 37.819 39.000 -0.247 0.000 1.017 441 F HN 0.309 nan 8.300 nan 0.000 0.483 442 P HA -0.260 nan 4.420 nan 0.000 0.218 442 P C 1.593 178.840 177.300 -0.088 0.000 1.146 442 P CA 1.956 65.021 63.100 -0.059 0.000 0.820 442 P CB -0.617 31.129 31.700 0.076 0.000 0.778 443 F N 0.453 120.350 119.950 -0.088 0.000 2.128 443 F HA -0.065 4.451 4.527 -0.019 0.000 0.295 443 F C 1.267 177.064 175.800 -0.004 0.000 1.100 443 F CA 0.682 58.684 58.000 0.002 0.000 1.260 443 F CB -1.481 37.573 39.000 0.089 0.000 1.009 443 F HN -0.238 nan 8.300 nan 0.000 0.476 444 I N -0.189 119.624 120.570 -1.263 0.000 3.784 444 I HA 0.221 4.380 4.170 -0.019 0.000 0.314 444 I C 1.772 177.602 176.117 -0.478 0.000 1.401 444 I CA -0.905 59.938 61.300 -0.763 0.000 1.254 444 I CB -1.276 36.304 38.000 -0.701 0.000 1.165 444 I HN 0.410 nan 8.210 nan 0.000 0.420 445 C N 1.585 120.602 119.300 -0.471 0.000 2.385 445 C HA -0.218 4.231 4.460 -0.019 0.000 0.275 445 C C 2.261 177.223 174.990 -0.045 0.000 1.207 445 C CA 1.537 60.349 59.018 -0.343 0.000 1.760 445 C CB -0.940 26.701 27.740 -0.166 0.000 2.051 445 C HN 0.749 nan 8.230 nan 0.000 0.467 446 N N 0.209 118.895 118.700 -0.022 0.000 2.322 446 N HA 0.099 4.828 4.740 -0.019 0.000 0.216 446 N C 0.949 176.478 175.510 0.032 0.000 1.144 446 N CA 0.312 53.375 53.050 0.021 0.000 0.830 446 N CB 0.305 38.771 38.487 -0.036 0.000 1.034 446 N HN 0.529 nan 8.380 nan 0.000 0.484 447 S N -0.759 115.027 115.700 0.143 0.000 2.578 447 S HA 0.273 4.732 4.470 -0.019 0.000 0.228 447 S C 0.168 174.902 174.600 0.223 0.000 1.022 447 S CA -0.311 57.977 58.200 0.148 0.000 0.967 447 S CB 0.420 63.752 63.200 0.219 0.000 0.914 447 S HN 0.161 nan 8.310 nan 0.000 0.515 448 F N 2.881 123.039 119.950 0.347 0.000 2.739 448 F HA 0.307 4.823 4.527 -0.019 0.000 0.345 448 F C 1.034 177.151 175.800 0.529 0.000 1.373 448 F CA -0.566 57.852 58.000 0.695 0.000 1.160 448 F CB 0.224 39.682 39.000 0.765 0.000 1.137 448 F HN 0.034 nan 8.300 nan 0.000 0.524 449 T N -4.105 110.725 114.554 0.459 0.000 2.844 449 T HA 0.373 4.712 4.350 -0.019 0.000 0.274 449 T C 1.439 176.178 174.700 0.065 0.000 0.991 449 T CA -0.730 61.522 62.100 0.254 0.000 0.983 449 T CB 1.455 70.444 68.868 0.202 0.000 1.310 449 T HN 0.135 nan 8.240 nan 0.000 0.596 450 K N -0.402 119.767 120.400 -0.384 0.000 2.063 450 K HA -0.031 4.278 4.320 -0.019 0.000 0.208 450 K C 1.904 178.250 176.600 -0.422 0.000 1.048 450 K CA 1.597 57.294 56.287 -0.983 0.000 0.928 450 K CB -0.569 30.784 32.500 -1.912 0.000 0.713 450 K HN 0.485 nan 8.250 nan 0.000 0.442 451 F N 1.613 121.513 119.950 -0.082 0.000 2.161 451 F HA -0.215 4.301 4.527 -0.018 0.000 0.300 451 F C 2.215 177.997 175.800 -0.029 0.000 1.089 451 F CA 1.327 59.396 58.000 0.116 0.000 1.282 451 F CB -0.075 38.942 39.000 0.028 0.000 1.010 451 F HN 0.061 nan 8.300 nan 0.000 0.485 452 E N -1.126 119.088 120.200 0.023 0.000 2.086 452 E HA -0.025 4.314 4.350 -0.019 0.000 0.190 452 E C 1.616 177.970 176.600 -0.410 0.000 0.975 452 E CA 1.001 57.229 56.400 -0.285 0.000 0.813 452 E CB -0.219 29.135 29.700 -0.577 0.000 0.768 452 E HN 0.367 nan 8.360 nan 0.000 0.457 453 F N 1.098 121.049 119.950 0.001 0.000 2.720 453 F HA 0.135 4.651 4.527 -0.019 0.000 0.301 453 F C 0.843 176.639 175.800 -0.006 0.000 1.103 453 F CA -0.563 57.446 58.000 0.015 0.000 1.291 453 F CB 0.068 39.113 39.000 0.076 0.000 1.086 453 F HN -0.067 nan 8.300 nan 0.000 0.592 454 N N 1.089 119.820 118.700 0.052 0.000 2.374 454 N HA -0.068 4.661 4.740 -0.019 0.000 0.241 454 N C 0.228 175.680 175.510 -0.095 0.000 1.262 454 N CA 1.169 54.206 53.050 -0.023 0.000 0.880 454 N CB 0.862 39.251 38.487 -0.164 0.000 1.105 454 N HN 0.112 nan 8.380 nan 0.000 0.438 455 T N -2.105 112.415 114.554 -0.056 0.000 3.380 455 T HA 0.251 4.589 4.350 -0.019 0.000 0.289 455 T C 1.172 175.827 174.700 -0.074 0.000 1.012 455 T CA -0.622 61.444 62.100 -0.056 0.000 0.944 455 T CB -0.200 68.705 68.868 0.061 0.000 1.172 455 T HN 0.287 nan 8.240 nan 0.000 0.502 456 V N 0.864 120.676 119.914 -0.170 0.000 2.278 456 V HA 0.072 4.181 4.120 -0.019 0.000 0.238 456 V C 2.010 178.066 176.094 -0.065 0.000 1.039 456 V CA 1.528 63.761 62.300 -0.111 0.000 1.017 456 V CB -0.585 31.186 31.823 -0.086 0.000 0.657 456 V HN 0.733 nan 8.190 nan 0.000 0.462 457 F N -0.266 119.704 119.950 0.033 0.000 2.582 457 F HA 0.353 4.869 4.527 -0.018 0.000 0.290 457 F C 0.908 176.744 175.800 0.060 0.000 1.115 457 F CA -0.699 57.319 58.000 0.030 0.000 1.445 457 F CB -1.038 37.992 39.000 0.049 0.000 1.126 457 F HN -0.008 nan 8.300 nan 0.000 0.574 458 N N 2.503 121.128 118.700 -0.125 0.000 2.497 458 N HA 0.008 4.737 4.740 -0.019 0.000 0.271 458 N C -0.730 174.759 175.510 -0.035 0.000 1.142 458 N CA -0.458 52.591 53.050 -0.002 0.000 0.965 458 N CB 0.479 38.906 38.487 -0.101 0.000 1.077 458 N HN 0.105 nan 8.380 nan 0.000 0.462 459 D N 1.527 121.922 120.400 -0.008 0.000 2.382 459 D HA -0.084 4.545 4.640 -0.019 0.000 0.240 459 D C 1.107 177.343 176.300 -0.107 0.000 1.146 459 D CA 0.198 54.171 54.000 -0.046 0.000 0.897 459 D CB 1.052 41.834 40.800 -0.031 0.000 1.197 459 D HN 0.592 nan 8.370 nan 0.000 0.432 460 Q N 1.633 121.336 119.800 -0.161 0.000 2.112 460 Q HA -0.242 4.087 4.340 -0.019 0.000 0.206 460 Q C 2.042 177.794 176.000 -0.413 0.000 0.987 460 Q CA 1.605 57.208 55.803 -0.334 0.000 0.858 460 Q CB 0.139 28.657 28.738 -0.368 0.000 0.905 460 Q HN 0.450 nan 8.270 nan 0.000 0.420 461 R N -1.069 119.330 120.500 -0.169 0.000 2.148 461 R HA -0.045 4.284 4.340 -0.019 0.000 0.227 461 R C 1.895 178.222 176.300 0.046 0.000 1.103 461 R CA 1.620 57.723 56.100 0.005 0.000 0.983 461 R CB -0.627 29.683 30.300 0.016 0.000 0.874 461 R HN 0.078 nan 8.270 nan 0.000 0.451 462 T N 1.418 115.952 114.554 -0.034 0.000 2.708 462 T HA -0.063 4.276 4.350 -0.019 0.000 0.266 462 T C 2.050 176.745 174.700 -0.008 0.000 1.037 462 T CA 1.502 63.585 62.100 -0.028 0.000 1.146 462 T CB -0.197 68.654 68.868 -0.028 0.000 0.865 462 T HN 0.045 nan 8.240 nan 0.000 0.435 463 V N 1.221 121.096 119.914 -0.065 0.000 2.287 463 V HA -0.168 3.941 4.120 -0.019 0.000 0.248 463 V C 2.269 178.478 176.094 0.190 0.000 1.053 463 V CA 1.679 63.943 62.300 -0.061 0.000 1.027 463 V CB -0.832 30.930 31.823 -0.102 0.000 0.646 463 V HN 0.345 nan 8.190 nan 0.000 0.447 464 F N 0.939 121.043 119.950 0.257 0.000 2.095 464 F HA -0.163 4.353 4.527 -0.019 0.000 0.298 464 F C 2.518 178.663 175.800 0.575 0.000 1.104 464 F CA 1.080 59.354 58.000 0.457 0.000 1.232 464 F CB -1.649 37.626 39.000 0.459 0.000 0.987 464 F HN 0.133 nan 8.300 nan 0.000 0.475 465 A N 0.298 123.454 122.820 0.561 0.000 1.908 465 A HA -0.228 4.081 4.320 -0.019 0.000 0.218 465 A C 2.216 179.987 177.584 0.312 0.000 1.181 465 A CA 2.009 54.216 52.037 0.284 0.000 0.627 465 A CB -0.834 18.071 19.000 -0.158 0.000 0.818 465 A HN 0.366 nan 8.150 nan 0.000 0.445 466 N N -1.151 117.658 118.700 0.180 0.000 2.142 466 N HA -0.118 4.611 4.740 -0.019 0.000 0.186 466 N C 1.473 177.044 175.510 0.101 0.000 1.023 466 N CA 1.528 54.615 53.050 0.063 0.000 0.852 466 N CB -0.575 37.805 38.487 -0.179 0.000 0.998 466 N HN 0.533 nan 8.380 nan 0.000 0.424 467 F N 1.001 120.983 119.950 0.053 0.000 2.146 467 F HA -0.172 4.344 4.527 -0.019 0.000 0.298 467 F C 2.373 178.317 175.800 0.240 0.000 1.096 467 F CA 0.942 59.035 58.000 0.156 0.000 1.275 467 F CB -0.740 38.514 39.000 0.423 0.000 1.008 467 F HN 0.011 nan 8.300 nan 0.000 0.480 468 Y N 1.396 121.778 120.300 0.137 0.000 2.114 468 Y HA -0.238 4.301 4.550 -0.019 0.000 0.284 468 Y C 2.312 178.134 175.900 -0.131 0.000 1.143 468 Y CA 2.244 60.352 58.100 0.013 0.000 1.135 468 Y CB -0.887 37.783 38.460 0.350 0.000 0.980 468 Y HN 0.054 nan 8.280 nan 0.000 0.499 469 D N 0.017 120.438 120.400 0.035 0.000 2.123 469 D HA -0.207 4.422 4.640 -0.019 0.000 0.196 469 D C 2.276 178.390 176.300 -0.311 0.000 0.992 469 D CA 1.564 55.498 54.000 -0.109 0.000 0.833 469 D CB -0.609 40.338 40.800 0.244 0.000 0.954 469 D HN 0.491 nan 8.370 nan 0.000 0.455 470 A N 0.623 123.376 122.820 -0.112 0.000 1.902 470 A HA -0.154 4.155 4.320 -0.019 0.000 0.217 470 A C 2.090 179.523 177.584 -0.252 0.000 1.181 470 A CA 1.316 53.330 52.037 -0.038 0.000 0.623 470 A CB -0.331 18.703 19.000 0.057 0.000 0.818 470 A HN 0.100 nan 8.150 nan 0.000 0.443 471 M N -0.289 119.017 119.600 -0.489 0.000 2.319 471 M HA 0.024 4.493 4.480 -0.019 0.000 0.265 471 M C 1.880 177.690 176.300 -0.817 0.000 1.068 471 M CA 0.685 55.589 55.300 -0.660 0.000 1.118 471 M CB -1.061 31.089 32.600 -0.749 0.000 1.395 471 M HN 0.305 nan 8.290 nan 0.000 0.435 472 I N -0.233 119.808 120.570 -0.882 0.000 2.208 472 I HA -0.308 3.851 4.170 -0.019 0.000 0.245 472 I C 2.444 178.124 176.117 -0.728 0.000 1.097 472 I CA 1.160 61.866 61.300 -0.990 0.000 1.363 472 I CB -1.218 36.009 38.000 -1.288 0.000 1.051 472 I HN 0.296 nan 8.210 nan 0.000 0.413 473 C N 0.192 119.180 119.300 -0.520 0.000 2.462 473 C HA -0.100 4.349 4.460 -0.019 0.000 0.278 473 C C 2.975 177.966 174.990 0.002 0.000 1.253 473 C CA 0.378 59.373 59.018 -0.037 0.000 1.713 473 C CB -0.922 26.921 27.740 0.172 0.000 2.049 473 C HN 0.325 nan 8.230 nan 0.000 0.477 474 V N 1.588 121.421 119.914 -0.134 0.000 2.370 474 V HA -0.291 3.818 4.120 -0.019 0.000 0.252 474 V C 2.666 178.531 176.094 -0.381 0.000 1.068 474 V CA 2.395 64.614 62.300 -0.135 0.000 1.061 474 V CB -1.241 30.316 31.823 -0.443 0.000 0.656 474 V HN 0.644 nan 8.190 nan 0.000 0.455 475 A N -1.688 120.666 122.820 -0.777 0.000 1.897 475 A HA -0.186 4.123 4.320 -0.019 0.000 0.215 475 A C 2.079 179.435 177.584 -0.379 0.000 1.181 475 A CA 1.545 53.008 52.037 -0.956 0.000 0.620 475 A CB -0.701 17.447 19.000 -1.420 0.000 0.821 475 A HN 0.584 nan 8.150 nan 0.000 0.443 476 Y N -0.148 119.983 120.300 -0.282 0.000 2.224 476 Y HA -0.206 4.333 4.550 -0.018 0.000 0.289 476 Y C 2.543 178.317 175.900 -0.210 0.000 1.146 476 Y CA 1.764 59.816 58.100 -0.081 0.000 1.182 476 Y CB 0.030 38.560 38.460 0.116 0.000 0.983 476 Y HN 0.311 nan 8.280 nan 0.000 0.524 477 K N 0.025 120.091 120.400 -0.556 0.000 2.057 477 K HA -0.227 4.082 4.320 -0.019 0.000 0.206 477 K C 1.988 178.331 176.600 -0.429 0.000 1.050 477 K CA 1.462 57.048 56.287 -1.168 0.000 0.935 477 K CB -0.452 31.087 32.500 -1.602 0.000 0.715 477 K HN 0.257 nan 8.250 nan 0.000 0.439 478 F N 2.210 121.965 119.950 -0.326 0.000 2.120 478 F HA -0.263 4.253 4.527 -0.019 0.000 0.300 478 F C 1.840 177.617 175.800 -0.039 0.000 1.095 478 F CA 2.299 60.225 58.000 -0.123 0.000 1.249 478 F CB -0.420 38.611 39.000 0.052 0.000 0.995 478 F HN 0.227 nan 8.300 nan 0.000 0.480 479 D N 0.091 120.554 120.400 0.105 0.000 2.117 479 D HA -0.172 4.457 4.640 -0.019 0.000 0.197 479 D C 2.228 178.581 176.300 0.088 0.000 0.987 479 D CA 1.468 55.550 54.000 0.137 0.000 0.829 479 D CB -0.358 40.584 40.800 0.236 0.000 0.961 479 D HN 0.312 nan 8.370 nan 0.000 0.460 480 A N 0.520 123.383 122.820 0.072 0.000 1.908 480 A HA 0.004 4.313 4.320 -0.019 0.000 0.218 480 A C 2.400 180.032 177.584 0.081 0.000 1.181 480 A CA 2.284 54.385 52.037 0.106 0.000 0.627 480 A CB -1.159 17.947 19.000 0.177 0.000 0.818 480 A HN 0.344 nan 8.150 nan 0.000 0.445 481 A N -1.293 121.504 122.820 -0.037 0.000 1.902 481 A HA -0.116 4.193 4.320 -0.019 0.000 0.217 481 A C 2.157 179.785 177.584 0.073 0.000 1.181 481 A CA 2.180 54.236 52.037 0.031 0.000 0.623 481 A CB -0.471 18.409 19.000 -0.199 0.000 0.818 481 A HN 0.492 nan 8.150 nan 0.000 0.443 482 M N -1.095 118.444 119.600 -0.101 0.000 2.159 482 M HA -0.078 4.391 4.480 -0.019 0.000 0.263 482 M C 1.916 178.268 176.300 0.088 0.000 1.063 482 M CA 1.463 56.731 55.300 -0.054 0.000 1.110 482 M CB -0.390 32.139 32.600 -0.119 0.000 1.374 482 M HN 0.295 nan 8.290 nan 0.000 0.411 483 M N -0.929 118.733 119.600 0.104 0.000 2.229 483 M HA -0.012 4.457 4.480 -0.019 0.000 0.264 483 M C 2.203 178.615 176.300 0.187 0.000 1.063 483 M CA 1.600 56.975 55.300 0.125 0.000 1.114 483 M CB -1.683 30.989 32.600 0.119 0.000 1.387 483 M HN 0.391 nan 8.290 nan 0.000 0.420 484 A N -0.085 122.883 122.820 0.247 0.000 1.968 484 A HA -0.030 4.279 4.320 -0.019 0.000 0.217 484 A C 2.264 180.049 177.584 0.336 0.000 1.169 484 A CA 0.833 53.073 52.037 0.338 0.000 0.638 484 A CB -0.695 18.565 19.000 0.434 0.000 0.812 484 A HN 0.449 nan 8.150 nan 0.000 0.446 485 L N -0.134 121.239 121.223 0.250 0.000 2.093 485 L HA -0.192 4.137 4.340 -0.019 0.000 0.208 485 L C 2.828 179.884 176.870 0.310 0.000 1.085 485 L CA 1.668 56.644 54.840 0.227 0.000 0.755 485 L CB -0.442 41.714 42.059 0.161 0.000 0.904 485 L HN 0.523 nan 8.230 nan 0.000 0.435 486 R N -0.542 120.145 120.500 0.311 0.000 2.161 486 R HA -0.036 4.292 4.340 -0.019 0.000 0.213 486 R C 1.995 178.412 176.300 0.194 0.000 1.055 486 R CA 1.527 57.804 56.100 0.295 0.000 0.996 486 R CB -0.856 29.616 30.300 0.287 0.000 0.901 486 R HN 0.372 nan 8.270 nan 0.000 0.456 487 T N -2.598 112.067 114.554 0.186 0.000 3.044 487 T HA 0.085 4.424 4.350 -0.019 0.000 0.255 487 T C 1.967 176.743 174.700 0.128 0.000 1.073 487 T CA 0.771 62.950 62.100 0.132 0.000 1.125 487 T CB 0.438 69.373 68.868 0.111 0.000 0.908 487 T HN 0.199 nan 8.240 nan 0.000 0.480 488 S N -0.528 115.295 115.700 0.204 0.000 2.591 488 S HA 0.325 4.783 4.470 -0.019 0.000 0.235 488 S C 1.176 175.813 174.600 0.062 0.000 1.074 488 S CA -0.410 57.894 58.200 0.173 0.000 0.925 488 S CB -0.370 63.001 63.200 0.285 0.000 0.818 488 S HN 0.416 nan 8.310 nan 0.000 0.535 489 F N 2.236 122.218 119.950 0.052 0.000 2.558 489 F HA 0.419 4.935 4.527 -0.019 0.000 0.298 489 F C 0.656 176.395 175.800 -0.101 0.000 1.119 489 F CA 0.316 58.237 58.000 -0.131 0.000 1.451 489 F CB -0.230 38.689 39.000 -0.135 0.000 1.091 489 F HN 0.066 nan 8.300 nan 0.000 0.563 490 L N 0.574 121.878 121.223 0.135 0.000 3.795 490 L HA -0.227 4.102 4.340 -0.019 0.000 0.489 490 L C -0.547 176.346 176.870 0.039 0.000 1.259 490 L CA -0.558 54.327 54.840 0.076 0.000 0.765 490 L CB -2.232 39.839 42.059 0.020 0.000 1.519 490 L HN -0.209 nan 8.230 nan 0.000 0.842 491 V N 0.754 120.678 119.914 0.017 0.000 2.686 491 V HA 0.150 4.259 4.120 -0.019 0.000 0.295 491 V C 1.290 177.236 176.094 -0.246 0.000 1.055 491 V CA 0.059 62.229 62.300 -0.216 0.000 1.050 491 V CB 1.517 33.030 31.823 -0.516 0.000 0.984 491 V HN 0.459 nan 8.190 nan 0.000 0.482 492 N N 1.726 120.292 118.700 -0.224 0.000 2.606 492 N HA 0.046 4.775 4.740 -0.019 0.000 0.208 492 N C 0.349 175.817 175.510 -0.069 0.000 1.046 492 N CA 0.106 53.124 53.050 -0.054 0.000 0.891 492 N CB 0.164 38.657 38.487 0.009 0.000 1.344 492 N HN 0.746 nan 8.380 nan 0.000 0.437 493 D N 0.318 120.640 120.400 -0.131 0.000 2.380 493 D HA 0.153 4.782 4.640 -0.019 0.000 0.230 493 D C -0.420 175.849 176.300 -0.051 0.000 1.154 493 D CA -0.379 53.617 54.000 -0.007 0.000 0.859 493 D CB -0.029 40.797 40.800 0.043 0.000 1.045 493 D HN -0.043 nan 8.370 nan 0.000 0.495 494 F N 1.738 121.739 119.950 0.084 0.000 2.664 494 F HA 0.273 4.789 4.527 -0.019 0.000 0.301 494 F C 2.241 177.957 175.800 -0.140 0.000 1.126 494 F CA -0.324 57.634 58.000 -0.071 0.000 1.373 494 F CB 0.535 39.491 39.000 -0.073 0.000 1.042 494 F HN 0.531 nan 8.300 nan 0.000 0.535 495 G N 0.966 109.857 108.800 0.151 0.000 2.442 495 G HA2 -0.340 3.609 3.960 -0.019 0.000 0.219 495 G HA3 -0.340 3.609 3.960 -0.019 0.000 0.219 495 G C 1.582 176.579 174.900 0.162 0.000 1.141 495 G CA 1.082 46.274 45.100 0.153 0.000 0.763 495 G HN 0.510 nan 8.290 nan 0.000 0.554 496 F N 0.491 120.519 119.950 0.129 0.000 2.333 496 F HA 0.137 4.652 4.527 -0.019 0.000 0.300 496 F C 2.048 177.944 175.800 0.160 0.000 1.083 496 F CA 0.053 58.121 58.000 0.114 0.000 1.395 496 F CB -0.530 38.501 39.000 0.051 0.000 1.056 496 F HN 0.054 nan 8.300 nan 0.000 0.529 497 I N 0.669 120.923 120.570 -0.526 0.000 2.151 497 I HA -0.313 3.846 4.170 -0.019 0.000 0.243 497 I C 2.659 178.843 176.117 0.112 0.000 1.080 497 I CA 1.777 62.937 61.300 -0.233 0.000 1.339 497 I CB -0.897 37.036 38.000 -0.113 0.000 1.039 497 I HN 0.551 nan 8.210 nan 0.000 0.409 498 W N 0.771 122.069 121.300 -0.003 0.000 2.335 498 W HA -0.252 4.397 4.660 -0.018 0.000 0.311 498 W C 2.114 178.665 176.519 0.053 0.000 1.213 498 W CA 1.417 58.782 57.345 0.033 0.000 1.274 498 W CB -0.266 29.209 29.460 0.025 0.000 1.148 498 W HN 0.106 nan 8.180 nan 0.000 0.498 499 L N 0.205 121.390 121.223 -0.064 0.000 2.109 499 L HA -0.218 4.111 4.340 -0.019 0.000 0.207 499 L C 2.374 179.155 176.870 -0.150 0.000 1.086 499 L CA 0.846 55.586 54.840 -0.167 0.000 0.760 499 L CB -1.017 41.051 42.059 0.014 0.000 0.910 499 L HN -0.191 nan 8.230 nan 0.000 0.437 500 V N -0.160 119.734 119.914 -0.034 0.000 2.343 500 V HA -0.292 3.817 4.120 -0.019 0.000 0.247 500 V C 2.384 178.408 176.094 -0.116 0.000 1.051 500 V CA 1.499 63.798 62.300 -0.001 0.000 1.036 500 V CB -0.444 31.459 31.823 0.132 0.000 0.654 500 V HN 0.307 nan 8.190 nan 0.000 0.451 501 L N 0.418 121.518 121.223 -0.206 0.000 2.012 501 L HA -0.147 4.182 4.340 -0.019 0.000 0.210 501 L C 2.546 179.019 176.870 -0.661 0.000 1.073 501 L CA 2.263 56.789 54.840 -0.523 0.000 0.748 501 L CB -0.777 40.967 42.059 -0.526 0.000 0.891 501 L HN 0.311 nan 8.230 nan 0.000 0.431 502 S N -0.860 114.476 115.700 -0.607 0.000 2.368 502 S HA -0.166 4.292 4.470 -0.019 0.000 0.225 502 S C 1.951 176.371 174.600 -0.301 0.000 1.030 502 S CA 1.452 59.377 58.200 -0.459 0.000 0.999 502 S CB -0.454 62.441 63.200 -0.507 0.000 0.844 502 S HN 0.569 nan 8.310 nan 0.000 0.459 503 S N 1.411 116.974 115.700 -0.227 0.000 2.382 503 S HA -0.096 4.363 4.470 -0.019 0.000 0.228 503 S C 2.103 176.637 174.600 -0.111 0.000 1.027 503 S CA 1.489 59.614 58.200 -0.124 0.000 0.991 503 S CB -0.705 62.448 63.200 -0.079 0.000 0.823 503 S HN 0.583 nan 8.310 nan 0.000 0.469 504 T N 2.263 116.727 114.554 -0.150 0.000 2.708 504 T HA -0.052 4.287 4.350 -0.019 0.000 0.266 504 T C 1.993 176.678 174.700 -0.025 0.000 1.037 504 T CA 1.240 63.325 62.100 -0.026 0.000 1.146 504 T CB -0.511 68.323 68.868 -0.057 0.000 0.865 504 T HN 0.187 nan 8.240 nan 0.000 0.435 505 V N 1.684 121.369 119.914 -0.381 0.000 2.287 505 V HA -0.212 3.897 4.120 -0.019 0.000 0.248 505 V C 2.680 178.660 176.094 -0.189 0.000 1.053 505 V CA 1.797 63.804 62.300 -0.488 0.000 1.027 505 V CB -0.641 30.445 31.823 -1.228 0.000 0.646 505 V HN 0.378 nan 8.190 nan 0.000 0.447 506 R N 0.205 120.636 120.500 -0.116 0.000 2.088 506 R HA -0.214 4.115 4.340 -0.019 0.000 0.232 506 R C 2.409 178.779 176.300 0.116 0.000 1.136 506 R CA 1.999 58.147 56.100 0.080 0.000 0.926 506 R CB -0.701 29.662 30.300 0.106 0.000 0.837 506 R HN 0.457 nan 8.270 nan 0.000 0.429 507 A N 0.307 123.146 122.820 0.032 0.000 1.896 507 A HA -0.250 4.059 4.320 -0.019 0.000 0.220 507 A C 2.154 179.696 177.584 -0.070 0.000 1.206 507 A CA 1.886 53.891 52.037 -0.053 0.000 0.647 507 A CB -1.142 17.772 19.000 -0.143 0.000 0.828 507 A HN 0.585 nan 8.150 nan 0.000 0.455 508 Y N -0.500 119.829 120.300 0.049 0.000 2.200 508 Y HA -0.032 4.507 4.550 -0.019 0.000 0.290 508 Y C 2.934 179.008 175.900 0.290 0.000 1.137 508 Y CA 1.041 59.248 58.100 0.177 0.000 1.163 508 Y CB -0.406 38.215 38.460 0.270 0.000 0.988 508 Y HN 0.347 nan 8.280 nan 0.000 0.518 509 A N -1.154 121.843 122.820 0.295 0.000 1.940 509 A HA -0.236 4.073 4.320 -0.019 0.000 0.219 509 A C 2.429 180.044 177.584 0.052 0.000 1.176 509 A CA 2.005 54.032 52.037 -0.016 0.000 0.631 509 A CB -1.050 17.653 19.000 -0.494 0.000 0.814 509 A HN 0.396 nan 8.150 nan 0.000 0.446 510 S N -0.852 114.988 115.700 0.233 0.000 2.387 510 S HA -0.127 4.332 4.470 -0.019 0.000 0.226 510 S C 2.184 176.847 174.600 0.105 0.000 1.026 510 S CA 1.169 59.536 58.200 0.279 0.000 0.972 510 S CB -0.302 62.998 63.200 0.166 0.000 0.814 510 S HN 0.630 nan 8.310 nan 0.000 0.477 511 R N 0.657 121.149 120.500 -0.013 0.000 2.075 511 R HA 0.044 4.373 4.340 -0.019 0.000 0.232 511 R C 2.671 178.930 176.300 -0.068 0.000 1.126 511 R CA 1.167 57.193 56.100 -0.123 0.000 0.963 511 R CB -0.645 29.430 30.300 -0.375 0.000 0.858 511 R HN 0.482 nan 8.270 nan 0.000 0.435 512 A N 1.185 124.004 122.820 -0.001 0.000 1.873 512 A HA -0.236 4.073 4.320 -0.019 0.000 0.218 512 A C 1.999 179.409 177.584 -0.290 0.000 1.193 512 A CA 1.419 53.211 52.037 -0.408 0.000 0.629 512 A CB -0.810 17.842 19.000 -0.581 0.000 0.826 512 A HN 0.357 nan 8.150 nan 0.000 0.447 513 F N 0.606 120.449 119.950 -0.178 0.000 2.095 513 F HA -0.211 4.304 4.527 -0.019 0.000 0.298 513 F C 2.319 178.070 175.800 -0.081 0.000 1.104 513 F CA 2.349 60.317 58.000 -0.054 0.000 1.232 513 F CB -0.101 38.952 39.000 0.087 0.000 0.987 513 F HN 0.128 nan 8.300 nan 0.000 0.475 514 K N -0.137 120.328 120.400 0.108 0.000 2.057 514 K HA -0.212 4.096 4.320 -0.019 0.000 0.207 514 K C 2.075 178.584 176.600 -0.152 0.000 1.049 514 K CA 1.704 57.979 56.287 -0.019 0.000 0.931 514 K CB -0.211 32.273 32.500 -0.027 0.000 0.714 514 K HN 0.106 nan 8.250 nan 0.000 0.440 515 K N 1.063 121.362 120.400 -0.168 0.000 2.057 515 K HA -0.041 4.268 4.320 -0.019 0.000 0.207 515 K C 1.893 178.478 176.600 -0.025 0.000 1.049 515 K CA 0.987 57.218 56.287 -0.093 0.000 0.931 515 K CB -0.151 32.248 32.500 -0.169 0.000 0.714 515 K HN 0.073 nan 8.250 nan 0.000 0.440 516 I N -0.199 120.301 120.570 -0.117 0.000 2.163 516 I HA -0.313 3.846 4.170 -0.019 0.000 0.243 516 I C 1.930 177.941 176.117 -0.178 0.000 1.085 516 I CA 1.084 62.357 61.300 -0.045 0.000 1.347 516 I CB -0.219 37.746 38.000 -0.057 0.000 1.044 516 I HN -0.062 nan 8.210 nan 0.000 0.408 517 V N 0.337 120.049 119.914 -0.335 0.000 2.307 517 V HA -0.281 3.828 4.120 -0.019 0.000 0.245 517 V C 2.487 178.391 176.094 -0.318 0.000 1.045 517 V CA 2.458 64.529 62.300 -0.381 0.000 1.024 517 V CB -0.949 30.641 31.823 -0.389 0.000 0.651 517 V HN 0.481 nan 8.190 nan 0.000 0.449 518 T N -0.669 113.672 114.554 -0.355 0.000 2.635 518 T HA -0.243 4.096 4.350 -0.019 0.000 0.267 518 T C 1.207 175.566 174.700 -0.567 0.000 1.040 518 T CA 2.036 63.809 62.100 -0.544 0.000 1.156 518 T CB -0.394 67.960 68.868 -0.856 0.000 0.863 518 T HN 0.591 nan 8.240 nan 0.000 0.430 519 Y N 1.144 121.388 120.300 -0.094 0.000 2.756 519 Y HA 0.409 4.948 4.550 -0.018 0.000 0.300 519 Y C 0.577 176.430 175.900 -0.079 0.000 1.113 519 Y CA -0.914 57.146 58.100 -0.066 0.000 1.291 519 Y CB -0.028 38.401 38.460 -0.052 0.000 1.175 519 Y HN -0.016 nan 8.280 nan 0.000 0.534 520 K N 1.313 121.671 120.400 -0.068 0.000 2.448 520 K HA 0.335 4.644 4.320 -0.019 0.000 0.278 520 K C 0.551 177.116 176.600 -0.059 0.000 1.009 520 K CA 0.345 56.550 56.287 -0.137 0.000 0.995 520 K CB 0.246 32.539 32.500 -0.346 0.000 0.917 520 K HN 0.448 nan 8.250 nan 0.000 0.481 521 G N 1.394 110.182 108.800 -0.019 0.000 3.176 521 G HA2 0.382 4.331 3.960 -0.019 0.000 0.272 521 G HA3 0.382 4.331 3.960 -0.019 0.000 0.272 521 G C 0.521 175.434 174.900 0.021 0.000 1.349 521 G CA -0.453 44.646 45.100 -0.002 0.000 0.953 521 G HN 0.660 nan 8.290 nan 0.000 0.559 522 G N -0.706 108.103 108.800 0.016 0.000 2.509 522 G HA2 -0.065 3.883 3.960 -0.019 0.000 0.218 522 G HA3 -0.065 3.883 3.960 -0.019 0.000 0.218 522 G C 1.295 176.217 174.900 0.036 0.000 1.124 522 G CA 0.716 45.831 45.100 0.024 0.000 0.776 522 G HN 0.476 nan 8.290 nan 0.000 0.547 523 K N -0.763 119.657 120.400 0.034 0.000 2.393 523 K HA 0.107 4.416 4.320 -0.019 0.000 0.193 523 K C 0.183 176.797 176.600 0.024 0.000 1.026 523 K CA -0.628 55.669 56.287 0.017 0.000 1.064 523 K CB 0.137 32.635 32.500 -0.004 0.000 0.833 523 K HN 0.400 nan 8.250 nan 0.000 0.521 524 Y N 2.127 122.386 120.300 -0.068 0.000 2.597 524 Y HA -0.149 4.390 4.550 -0.019 0.000 0.336 524 Y C 1.068 176.926 175.900 -0.071 0.000 1.216 524 Y CA 0.436 58.486 58.100 -0.084 0.000 1.463 524 Y CB 0.541 38.949 38.460 -0.087 0.000 1.303 524 Y HN -0.076 nan 8.280 nan 0.000 0.576 525 R N 3.617 123.722 120.500 -0.659 0.000 2.207 525 R HA 0.284 4.613 4.340 -0.019 0.000 0.184 525 R C -0.534 175.346 176.300 -0.700 0.000 1.280 525 R CA -0.129 55.698 56.100 -0.456 0.000 1.166 525 R CB 0.150 30.296 30.300 -0.258 0.000 1.116 525 R HN 0.524 nan 8.270 nan 0.000 0.494 526 K N 1.145 120.985 120.400 -0.932 0.000 2.592 526 K HA 0.260 4.569 4.320 -0.019 0.000 0.265 526 K C -1.952 174.378 176.600 -0.451 0.000 1.006 526 K CA -0.187 55.685 56.287 -0.692 0.000 0.907 526 K CB 2.166 34.283 32.500 -0.638 0.000 1.309 526 K HN -0.066 nan 8.250 nan 0.000 0.452 527 V N 3.435 123.259 119.914 -0.149 0.000 2.407 527 V HA 0.375 4.484 4.120 -0.019 0.000 0.291 527 V C 0.170 176.450 176.094 0.310 0.000 1.018 527 V CA -0.638 61.759 62.300 0.162 0.000 0.842 527 V CB 1.416 33.360 31.823 0.202 0.000 0.996 527 V HN 0.877 nan 8.190 nan 0.000 0.426 528 T N 1.131 115.867 114.554 0.304 0.000 2.928 528 T HA 0.429 4.768 4.350 -0.019 0.000 0.284 528 T C 0.833 175.747 174.700 0.357 0.000 1.008 528 T CA -0.369 61.941 62.100 0.350 0.000 1.057 528 T CB 1.202 70.195 68.868 0.207 0.000 1.018 528 T HN 0.334 nan 8.240 nan 0.000 0.493 529 F N 1.763 121.797 119.950 0.139 0.000 2.120 529 F HA -0.096 4.420 4.527 -0.019 0.000 0.300 529 F C 2.425 178.235 175.800 0.017 0.000 1.095 529 F CA 1.719 59.710 58.000 -0.015 0.000 1.249 529 F CB -0.386 38.456 39.000 -0.262 0.000 0.995 529 F HN 0.609 nan 8.300 nan 0.000 0.480 530 Q N -0.529 119.355 119.800 0.140 0.000 2.096 530 Q HA -0.217 4.112 4.340 -0.019 0.000 0.204 530 Q C 2.558 178.526 176.000 -0.053 0.000 0.982 530 Q CA 1.900 57.733 55.803 0.050 0.000 0.850 530 Q CB -1.202 27.583 28.738 0.078 0.000 0.901 530 Q HN 0.603 nan 8.270 nan 0.000 0.422 531 C N -0.429 118.831 119.300 -0.066 0.000 2.453 531 C HA -0.048 4.400 4.460 -0.019 0.000 0.277 531 C C 2.361 177.207 174.990 -0.240 0.000 1.262 531 C CA 0.484 59.384 59.018 -0.196 0.000 1.718 531 C CB -1.022 26.593 27.740 -0.208 0.000 2.031 531 C HN 0.542 nan 8.230 nan 0.000 0.480 532 L N 0.705 121.821 121.223 -0.178 0.000 2.046 532 L HA -0.158 4.171 4.340 -0.019 0.000 0.208 532 L C 2.739 179.612 176.870 0.004 0.000 1.077 532 L CA 1.953 56.711 54.840 -0.137 0.000 0.747 532 L CB -0.752 41.127 42.059 -0.300 0.000 0.896 532 L HN 0.356 nan 8.230 nan 0.000 0.432 533 K N -0.272 120.002 120.400 -0.210 0.000 2.063 533 K HA -0.174 4.135 4.320 -0.019 0.000 0.208 533 K C 2.327 178.981 176.600 0.090 0.000 1.048 533 K CA 1.715 57.912 56.287 -0.151 0.000 0.928 533 K CB -0.022 32.346 32.500 -0.220 0.000 0.713 533 K HN 0.124 nan 8.250 nan 0.000 0.442 534 S N 0.731 116.479 115.700 0.080 0.000 2.356 534 S HA -0.121 4.338 4.470 -0.019 0.000 0.223 534 S C 1.854 176.537 174.600 0.139 0.000 1.032 534 S CA 1.321 59.595 58.200 0.123 0.000 1.005 534 S CB -0.222 62.958 63.200 -0.035 0.000 0.867 534 S HN 0.236 nan 8.310 nan 0.000 0.449 535 I N 1.623 122.244 120.570 0.085 0.000 2.208 535 I HA -0.244 3.915 4.170 -0.019 0.000 0.245 535 I C 2.643 178.928 176.117 0.279 0.000 1.097 535 I CA 1.145 62.569 61.300 0.207 0.000 1.363 535 I CB -0.469 37.683 38.000 0.254 0.000 1.051 535 I HN 0.261 nan 8.210 nan 0.000 0.413 536 A N 0.122 123.072 122.820 0.215 0.000 1.883 536 A HA -0.251 4.058 4.320 -0.019 0.000 0.217 536 A C 2.075 179.702 177.584 0.072 0.000 1.186 536 A CA 1.591 53.629 52.037 0.003 0.000 0.624 536 A CB -1.252 17.740 19.000 -0.013 0.000 0.822 536 A HN 0.558 nan 8.150 nan 0.000 0.444 537 W N -0.428 120.938 121.300 0.111 0.000 2.358 537 W HA -0.120 4.529 4.660 -0.018 0.000 0.303 537 W C 2.710 179.294 176.519 0.107 0.000 1.208 537 W CA 1.253 58.645 57.345 0.080 0.000 1.274 537 W CB -0.121 29.349 29.460 0.015 0.000 1.138 537 W HN 0.239 nan 8.180 nan 0.000 0.515 538 R N -0.099 120.617 120.500 0.360 0.000 2.105 538 R HA -0.161 4.168 4.340 -0.019 0.000 0.239 538 R C 2.275 178.726 176.300 0.253 0.000 1.135 538 R CA 1.477 57.757 56.100 0.301 0.000 0.967 538 R CB -0.799 29.696 30.300 0.324 0.000 0.861 538 R HN 0.177 nan 8.270 nan 0.000 0.442 539 A N 0.159 123.065 122.820 0.143 0.000 1.969 539 A HA -0.125 4.184 4.320 -0.019 0.000 0.218 539 A C 1.834 179.179 177.584 -0.398 0.000 1.169 539 A CA 1.041 52.875 52.037 -0.337 0.000 0.635 539 A CB -0.466 18.129 19.000 -0.676 0.000 0.810 539 A HN 0.211 nan 8.150 nan 0.000 0.445 540 F N -0.157 119.653 119.950 -0.234 0.000 2.206 540 F HA -0.036 4.480 4.527 -0.018 0.000 0.298 540 F C 2.106 177.800 175.800 -0.178 0.000 1.090 540 F CA 1.110 58.953 58.000 -0.260 0.000 1.323 540 F CB -0.225 38.630 39.000 -0.242 0.000 1.028 540 F HN 0.101 nan 8.300 nan 0.000 0.492 541 L N -0.611 120.683 121.223 0.118 0.000 2.017 541 L HA -0.250 4.079 4.340 -0.019 0.000 0.208 541 L C 2.754 179.608 176.870 -0.027 0.000 1.073 541 L CA 1.226 56.100 54.840 0.058 0.000 0.745 541 L CB -1.005 41.109 42.059 0.091 0.000 0.894 541 L HN 0.147 nan 8.230 nan 0.000 0.432 542 A N -0.512 122.268 122.820 -0.067 0.000 1.908 542 A HA -0.179 4.130 4.320 -0.019 0.000 0.218 542 A C 2.293 179.756 177.584 -0.202 0.000 1.181 542 A CA 2.096 54.064 52.037 -0.115 0.000 0.627 542 A CB -0.793 18.123 19.000 -0.140 0.000 0.818 542 A HN 0.233 nan 8.150 nan 0.000 0.445 543 V N -0.497 119.210 119.914 -0.346 0.000 2.346 543 V HA -0.144 3.965 4.120 -0.019 0.000 0.244 543 V C 2.428 178.395 176.094 -0.211 0.000 1.037 543 V CA 1.458 63.481 62.300 -0.462 0.000 1.029 543 V CB -0.687 30.659 31.823 -0.796 0.000 0.663 543 V HN 0.455 nan 8.190 nan 0.000 0.454 544 L N 0.232 121.347 121.223 -0.181 0.000 2.081 544 L HA -0.209 4.120 4.340 -0.019 0.000 0.212 544 L C 2.323 179.247 176.870 0.090 0.000 1.080 544 L CA 1.800 56.565 54.840 -0.125 0.000 0.754 544 L CB -1.184 40.766 42.059 -0.182 0.000 0.893 544 L HN 0.331 nan 8.230 nan 0.000 0.433 545 K N -0.883 119.537 120.400 0.034 0.000 2.280 545 K HA -0.132 4.177 4.320 -0.019 0.000 0.202 545 K C 1.998 178.644 176.600 0.077 0.000 1.047 545 K CA 0.718 57.040 56.287 0.059 0.000 0.942 545 K CB -0.084 32.430 32.500 0.023 0.000 0.739 545 K HN 0.339 nan 8.250 nan 0.000 0.457 546 R N 0.483 121.031 120.500 0.080 0.000 2.241 546 R HA -0.070 4.259 4.340 -0.019 0.000 0.224 546 R C 0.570 176.941 176.300 0.119 0.000 1.101 546 R CA 0.862 57.021 56.100 0.098 0.000 0.995 546 R CB -0.017 30.354 30.300 0.119 0.000 0.870 546 R HN 0.089 nan 8.270 nan 0.000 0.463 547 R N 0.548 121.150 120.500 0.170 0.000 2.835 547 R HA 0.098 4.427 4.340 -0.019 0.000 0.290 547 R C 0.683 177.038 176.300 0.091 0.000 1.410 547 R CA -0.052 56.111 56.100 0.104 0.000 1.590 547 R CB 0.869 31.186 30.300 0.029 0.000 1.288 547 R HN 0.132 nan 8.270 nan 0.000 0.637 548 T N -1.773 112.827 114.554 0.076 0.000 2.946 548 T HA -0.218 4.121 4.350 -0.019 0.000 0.271 548 T C 1.723 176.437 174.700 0.023 0.000 1.104 548 T CA 1.412 63.550 62.100 0.063 0.000 1.114 548 T CB 0.046 68.939 68.868 0.042 0.000 0.867 548 T HN 0.423 nan 8.240 nan 0.000 0.513 549 E N 2.155 122.348 120.200 -0.013 0.000 2.005 549 E HA -0.069 4.270 4.350 -0.019 0.000 0.191 549 E C 2.271 178.815 176.600 -0.093 0.000 0.987 549 E CA 0.936 57.309 56.400 -0.046 0.000 0.814 549 E CB -0.804 28.865 29.700 -0.051 0.000 0.772 549 E HN 0.546 nan 8.360 nan 0.000 0.453 550 I N -0.081 120.378 120.570 -0.185 0.000 2.286 550 I HA -0.231 3.928 4.170 -0.019 0.000 0.248 550 I C 1.769 177.696 176.117 -0.317 0.000 1.115 550 I CA 1.343 62.441 61.300 -0.336 0.000 1.392 550 I CB -0.265 37.403 38.000 -0.555 0.000 1.065 550 I HN 0.066 nan 8.210 nan 0.000 0.418 551 Y N 0.074 120.352 120.300 -0.037 0.000 2.532 551 Y HA 0.040 4.578 4.550 -0.019 0.000 0.283 551 Y C 2.018 177.908 175.900 -0.017 0.000 1.181 551 Y CA -0.535 57.556 58.100 -0.016 0.000 1.256 551 Y CB 0.071 38.548 38.460 0.029 0.000 1.112 551 Y HN -0.004 nan 8.280 nan 0.000 0.521 552 K N 1.330 121.776 120.400 0.076 0.000 2.020 552 K HA -0.158 4.151 4.320 -0.019 0.000 0.212 552 K C 2.161 178.769 176.600 0.014 0.000 1.050 552 K CA 2.111 58.419 56.287 0.035 0.000 0.929 552 K CB -0.888 31.612 32.500 -0.000 0.000 0.714 552 K HN 0.328 nan 8.250 nan 0.000 0.443 553 G N 0.383 109.182 108.800 -0.001 0.000 2.422 553 G HA2 -0.174 3.775 3.960 -0.019 0.000 0.218 553 G HA3 -0.174 3.775 3.960 -0.019 0.000 0.218 553 G C 1.420 176.284 174.900 -0.059 0.000 1.140 553 G CA 0.773 45.849 45.100 -0.040 0.000 0.775 553 G HN 0.328 nan 8.290 nan 0.000 0.545 554 L N 0.817 122.047 121.223 0.012 0.000 2.056 554 L HA 0.135 4.464 4.340 -0.019 0.000 0.207 554 L C 2.624 179.490 176.870 -0.007 0.000 1.078 554 L CA 1.263 56.117 54.840 0.024 0.000 0.749 554 L CB -0.492 41.664 42.059 0.162 0.000 0.901 554 L HN 0.253 nan 8.230 nan 0.000 0.433 555 I N -0.314 120.269 120.570 0.023 0.000 2.179 555 I HA -0.292 3.867 4.170 -0.019 0.000 0.242 555 I C 2.058 178.142 176.117 -0.055 0.000 1.088 555 I CA 1.444 62.746 61.300 0.003 0.000 1.357 555 I CB -0.568 37.450 38.000 0.030 0.000 1.051 555 I HN 0.246 nan 8.210 nan 0.000 0.409 556 D N 0.414 120.772 120.400 -0.069 0.000 2.123 556 D HA -0.189 4.440 4.640 -0.019 0.000 0.196 556 D C 2.221 178.421 176.300 -0.167 0.000 0.992 556 D CA 1.027 54.967 54.000 -0.100 0.000 0.833 556 D CB -0.293 40.454 40.800 -0.089 0.000 0.954 556 D HN 0.213 nan 8.370 nan 0.000 0.455 557 R N 0.298 120.655 120.500 -0.237 0.000 2.073 557 R HA -0.084 4.245 4.340 -0.019 0.000 0.234 557 R C 2.450 178.512 176.300 -0.396 0.000 1.134 557 R CA 0.881 56.734 56.100 -0.412 0.000 0.952 557 R CB -0.299 29.592 30.300 -0.681 0.000 0.850 557 R HN 0.185 nan 8.270 nan 0.000 0.433 558 I N 0.806 121.202 120.570 -0.290 0.000 2.163 558 I HA -0.306 3.853 4.170 -0.019 0.000 0.243 558 I C 2.256 178.207 176.117 -0.275 0.000 1.085 558 I CA 1.531 62.651 61.300 -0.301 0.000 1.347 558 I CB -0.236 37.644 38.000 -0.200 0.000 1.044 558 I HN 0.167 nan 8.210 nan 0.000 0.408 559 K N 0.474 120.766 120.400 -0.179 0.000 2.211 559 K HA -0.099 4.210 4.320 -0.019 0.000 0.203 559 K C 2.178 178.696 176.600 -0.135 0.000 1.050 559 K CA 1.722 57.929 56.287 -0.133 0.000 0.945 559 K CB -0.036 32.412 32.500 -0.086 0.000 0.732 559 K HN 0.420 nan 8.250 nan 0.000 0.451 560 S N -0.014 115.593 115.700 -0.156 0.000 2.483 560 S HA 0.092 4.550 4.470 -0.019 0.000 0.221 560 S C 1.761 176.278 174.600 -0.138 0.000 1.030 560 S CA -0.109 58.010 58.200 -0.134 0.000 0.925 560 S CB 0.185 63.307 63.200 -0.130 0.000 0.795 560 S HN 0.180 nan 8.310 nan 0.000 0.511 561 R N 0.603 120.997 120.500 -0.178 0.000 2.254 561 R HA 0.313 4.642 4.340 -0.019 0.000 0.193 561 R C -0.283 175.932 176.300 -0.142 0.000 0.929 561 R CA 0.419 56.436 56.100 -0.138 0.000 1.038 561 R CB 0.297 30.517 30.300 -0.133 0.000 1.009 561 R HN 0.347 nan 8.270 nan 0.000 0.512 562 E N 1.251 121.300 120.200 -0.251 0.000 2.207 562 E HA 0.173 4.511 4.350 -0.019 0.000 0.270 562 E C -1.021 175.451 176.600 -0.215 0.000 0.927 562 E CA -0.931 55.267 56.400 -0.336 0.000 0.799 562 E CB 1.906 31.074 29.700 -0.887 0.000 1.172 562 E HN -0.273 nan 8.360 nan 0.000 0.404 563 K N 2.151 122.477 120.400 -0.123 0.000 2.363 563 K HA 0.129 4.438 4.320 -0.019 0.000 0.289 563 K C 0.447 177.024 176.600 -0.039 0.000 1.063 563 K CA 0.255 56.507 56.287 -0.059 0.000 0.967 563 K CB -0.208 32.283 32.500 -0.014 0.000 0.987 563 K HN 0.444 nan 8.250 nan 0.000 0.473 564 L N 2.558 123.752 121.223 -0.048 0.000 2.556 564 L HA 0.105 4.434 4.340 -0.019 0.000 0.226 564 L C 0.519 177.368 176.870 -0.036 0.000 1.089 564 L CA -0.058 54.775 54.840 -0.012 0.000 0.864 564 L CB 0.207 42.257 42.059 -0.014 0.000 1.067 564 L HN 0.645 nan 8.230 nan 0.000 0.477 565 T N 0.055 114.571 114.554 -0.063 0.000 2.806 565 T HA 0.544 4.883 4.350 -0.019 0.000 0.290 565 T C -0.167 174.433 174.700 -0.165 0.000 0.966 565 T CA -0.688 61.353 62.100 -0.098 0.000 1.060 565 T CB 1.587 70.411 68.868 -0.073 0.000 0.927 565 T HN 0.012 nan 8.240 nan 0.000 0.485 566 M N 0.934 120.360 119.600 -0.291 0.000 2.644 566 M HA 0.611 5.079 4.480 -0.019 0.000 0.304 566 M C -1.021 174.956 176.300 -0.539 0.000 1.215 566 M CA -1.115 53.927 55.300 -0.429 0.000 0.871 566 M CB 2.103 34.332 32.600 -0.618 0.000 1.740 566 M HN 0.719 nan 8.290 nan 0.000 0.464 567 K N 1.461 121.586 120.400 -0.458 0.000 2.183 567 K HA 0.590 4.899 4.320 -0.019 0.000 0.274 567 K C -1.863 174.411 176.600 -0.544 0.000 1.009 567 K CA -0.330 55.709 56.287 -0.414 0.000 0.888 567 K CB 0.957 33.299 32.500 -0.264 0.000 1.078 567 K HN 0.560 nan 8.250 nan 0.000 0.459 568 F N 1.717 121.537 119.950 -0.216 0.000 2.440 568 F HA 0.287 4.803 4.527 -0.019 0.000 0.328 568 F C 0.780 176.385 175.800 -0.326 0.000 1.070 568 F CA -0.403 57.521 58.000 -0.127 0.000 1.011 568 F CB 1.402 40.390 39.000 -0.019 0.000 1.226 568 F HN 0.678 nan 8.300 nan 0.000 0.491 569 H N -1.786 117.449 119.070 0.275 0.000 2.923 569 H HA 0.184 4.729 4.556 -0.019 0.000 0.268 569 H C -0.897 174.479 175.328 0.081 0.000 1.148 569 H CA -0.119 56.003 56.048 0.122 0.000 1.146 569 H CB 0.462 30.255 29.762 0.052 0.000 1.607 569 H HN 0.255 nan 8.280 nan 0.000 0.566 570 D N -0.016 120.490 120.400 0.177 0.000 2.462 570 D HA 0.169 4.798 4.640 -0.019 0.000 0.245 570 D C 1.356 177.681 176.300 0.042 0.000 1.122 570 D CA -0.457 53.591 54.000 0.081 0.000 0.864 570 D CB 1.159 41.986 40.800 0.046 0.000 1.098 570 D HN 0.350 nan 8.370 nan 0.000 0.541 571 G N 2.796 111.616 108.800 0.034 0.000 2.564 571 G HA2 -0.235 3.714 3.960 -0.019 0.000 0.216 571 G HA3 -0.235 3.714 3.960 -0.019 0.000 0.216 571 G C 1.122 176.019 174.900 -0.006 0.000 1.124 571 G CA 0.421 45.531 45.100 0.017 0.000 0.764 571 G HN 0.448 nan 8.290 nan 0.000 0.550 572 E N -0.711 119.481 120.200 -0.014 0.000 2.472 572 E HA 0.193 4.531 4.350 -0.019 0.000 0.196 572 E C 1.174 177.741 176.600 -0.054 0.000 1.033 572 E CA -0.442 55.941 56.400 -0.027 0.000 0.886 572 E CB 0.230 29.918 29.700 -0.020 0.000 0.944 572 E HN 0.090 nan 8.360 nan 0.000 0.492 573 V N 1.190 121.052 119.914 -0.087 0.000 3.032 573 V HA -0.063 4.045 4.120 -0.019 0.000 0.307 573 V C -0.220 175.789 176.094 -0.143 0.000 1.097 573 V CA 0.557 62.758 62.300 -0.165 0.000 1.191 573 V CB 1.035 32.610 31.823 -0.415 0.000 0.964 573 V HN 0.207 nan 8.190 nan 0.000 0.494 574 D N 4.112 124.437 120.400 -0.125 0.000 2.485 574 D HA 0.523 5.152 4.640 -0.019 0.000 0.229 574 D C 0.613 176.906 176.300 -0.012 0.000 1.101 574 D CA 0.237 54.194 54.000 -0.073 0.000 0.906 574 D CB 1.136 41.890 40.800 -0.077 0.000 1.019 574 D HN 0.621 nan 8.370 nan 0.000 0.516 575 A N 2.615 125.433 122.820 -0.003 0.000 2.067 575 A HA -0.110 4.199 4.320 -0.019 0.000 0.219 575 A C 2.089 179.823 177.584 0.250 0.000 1.158 575 A CA 1.449 53.586 52.037 0.166 0.000 0.661 575 A CB -0.437 18.662 19.000 0.165 0.000 0.801 575 A HN 0.568 nan 8.150 nan 0.000 0.452 576 S N -1.807 113.960 115.700 0.111 0.000 2.447 576 S HA -0.199 4.260 4.470 -0.019 0.000 0.233 576 S C 1.756 176.359 174.600 0.004 0.000 1.006 576 S CA 1.131 59.372 58.200 0.068 0.000 0.957 576 S CB -0.805 62.420 63.200 0.042 0.000 0.773 576 S HN 0.617 nan 8.310 nan 0.000 0.507 577 Y N 1.207 121.364 120.300 -0.238 0.000 2.403 577 Y HA 0.031 4.570 4.550 -0.019 0.000 0.291 577 Y C 1.044 176.522 175.900 -0.703 0.000 1.143 577 Y CA 1.310 59.116 58.100 -0.491 0.000 1.257 577 Y CB -0.159 37.847 38.460 -0.757 0.000 0.984 577 Y HN 0.344 nan 8.280 nan 0.000 0.550 578 F N -2.976 116.817 119.950 -0.263 0.000 2.727 578 F HA 0.077 4.593 4.527 -0.018 0.000 0.302 578 F C 1.874 177.535 175.800 -0.232 0.000 1.097 578 F CA -0.116 57.550 58.000 -0.557 0.000 1.330 578 F CB -0.428 38.392 39.000 -0.300 0.000 1.084 578 F HN 0.029 nan 8.300 nan 0.000 0.578 579 C N 0.209 119.513 119.300 0.008 0.000 2.514 579 C HA 0.129 4.578 4.460 -0.019 0.000 0.271 579 C C 0.853 175.860 174.990 0.028 0.000 1.399 579 C CA 0.220 59.264 59.018 0.044 0.000 1.765 579 C CB -1.432 26.332 27.740 0.039 0.000 1.893 579 C HN 0.352 nan 8.230 nan 0.000 0.531 580 K N -1.558 118.839 120.400 -0.006 0.000 2.548 580 K HA 0.560 4.869 4.320 -0.019 0.000 0.282 580 K C -1.259 175.322 176.600 -0.031 0.000 1.006 580 K CA -0.761 55.516 56.287 -0.017 0.000 0.892 580 K CB -0.086 32.388 32.500 -0.042 0.000 1.499 580 K HN -0.292 nan 8.250 nan 0.000 0.433 581 L N 2.533 123.716 121.223 -0.065 0.000 2.562 581 L HA 0.244 4.573 4.340 -0.019 0.000 0.271 581 L C -2.225 174.578 176.870 -0.110 0.000 1.167 581 L CA -1.389 53.395 54.840 -0.093 0.000 0.917 581 L CB -0.602 41.399 42.059 -0.095 0.000 1.187 581 L HN 0.553 nan 8.230 nan 0.000 0.482 582 P HA 0.028 nan 4.420 nan 0.000 0.265 582 P C 0.329 177.589 177.300 -0.067 0.000 1.193 582 P CA -0.144 62.878 63.100 -0.130 0.000 0.765 582 P CB 0.487 32.155 31.700 -0.054 0.000 0.823 583 E N 3.646 123.800 120.200 -0.077 0.000 2.267 583 E HA -0.216 4.123 4.350 -0.019 0.000 0.197 583 E C 1.396 177.941 176.600 -0.091 0.000 0.998 583 E CA 1.317 57.660 56.400 -0.095 0.000 0.830 583 E CB -0.393 29.317 29.700 0.016 0.000 0.751 583 E HN 0.643 nan 8.360 nan 0.000 0.491 584 K N -0.413 119.893 120.400 -0.156 0.000 2.288 584 K HA -0.021 4.287 4.320 -0.019 0.000 0.201 584 K C 1.485 177.836 176.600 -0.415 0.000 1.048 584 K CA 0.967 57.073 56.287 -0.301 0.000 0.956 584 K CB -0.188 32.034 32.500 -0.463 0.000 0.746 584 K HN 0.091 nan 8.250 nan 0.000 0.461 585 F N 0.593 120.489 119.950 -0.090 0.000 2.704 585 F HA 0.318 4.834 4.527 -0.018 0.000 0.304 585 F C 2.272 178.026 175.800 -0.077 0.000 1.094 585 F CA -0.696 57.270 58.000 -0.058 0.000 1.275 585 F CB 0.424 39.409 39.000 -0.025 0.000 1.073 585 F HN -0.137 nan 8.300 nan 0.000 0.586 586 R N -0.063 120.350 120.500 -0.144 0.000 2.236 586 R HA 0.024 4.353 4.340 -0.019 0.000 0.208 586 R C 0.562 176.529 176.300 -0.554 0.000 1.036 586 R CA 1.170 57.005 56.100 -0.442 0.000 1.001 586 R CB -0.050 29.776 30.300 -0.789 0.000 0.896 586 R HN 0.267 nan 8.270 nan 0.000 0.464 587 F N 0.064 120.065 119.950 0.084 0.000 2.683 587 F HA 0.179 4.695 4.527 -0.019 0.000 0.306 587 F C 0.188 176.018 175.800 0.050 0.000 1.102 587 F CA -0.991 57.045 58.000 0.059 0.000 1.244 587 F CB 0.865 39.888 39.000 0.037 0.000 1.029 587 F HN -0.220 nan 8.300 nan 0.000 0.545 588 V N -0.746 119.257 119.914 0.148 0.000 2.740 588 V HA 0.200 4.309 4.120 -0.019 0.000 0.303 588 V C 0.468 176.590 176.094 0.047 0.000 1.054 588 V CA -1.139 61.205 62.300 0.073 0.000 1.106 588 V CB 0.511 32.298 31.823 -0.060 0.000 0.957 588 V HN 0.037 nan 8.190 nan 0.000 0.486 589 K N 4.233 124.652 120.400 0.031 0.000 2.368 589 K HA 0.315 4.624 4.320 -0.019 0.000 0.282 589 K C 0.574 177.167 176.600 -0.011 0.000 1.035 589 K CA 0.168 56.465 56.287 0.018 0.000 0.973 589 K CB 1.340 33.839 32.500 -0.002 0.000 0.957 589 K HN 0.927 nan 8.250 nan 0.000 0.474 590 I N -1.090 119.504 120.570 0.040 0.000 4.154 590 I HA 0.170 4.329 4.170 -0.019 0.000 0.334 590 I C -0.206 175.942 176.117 0.052 0.000 1.371 590 I CA -0.476 60.865 61.300 0.068 0.000 1.110 590 I CB 0.388 38.487 38.000 0.165 0.000 1.085 590 I HN 0.124 nan 8.210 nan 0.000 0.398 591 N N 3.295 122.014 118.700 0.031 0.000 2.424 591 N HA 0.343 5.072 4.740 -0.019 0.000 0.271 591 N C -0.841 174.670 175.510 0.001 0.000 0.985 591 N CA -0.309 52.754 53.050 0.021 0.000 0.921 591 N CB 2.017 40.519 38.487 0.026 0.000 1.149 591 N HN 0.243 nan 8.380 nan 0.000 0.492 592 R N 1.752 122.251 120.500 -0.001 0.000 2.389 592 R HA 0.226 4.554 4.340 -0.019 0.000 0.295 592 R C -0.418 175.881 176.300 -0.003 0.000 1.075 592 R CA 0.111 56.205 56.100 -0.010 0.000 1.005 592 R CB 0.605 30.902 30.300 -0.004 0.000 0.987 592 R HN 0.447 nan 8.270 nan 0.000 0.452 593 K N 2.748 123.146 120.400 -0.004 0.000 2.571 593 K HA 0.253 4.562 4.320 -0.019 0.000 0.252 593 K C -1.443 175.152 176.600 -0.009 0.000 0.956 593 K CA -0.587 55.697 56.287 -0.005 0.000 0.822 593 K CB 1.735 34.234 32.500 -0.002 0.000 1.286 593 K HN 0.752 nan 8.250 nan 0.000 0.439 594 A N 1.959 124.768 122.820 -0.019 0.000 2.584 594 A HA 0.042 4.350 4.320 -0.019 0.000 0.239 594 A C 0.728 178.288 177.584 -0.039 0.000 1.043 594 A CA 0.889 52.903 52.037 -0.039 0.000 0.756 594 A CB 0.373 19.346 19.000 -0.044 0.000 0.963 594 A HN 0.694 nan 8.150 nan 0.000 0.511 595 S N 1.107 116.773 115.700 -0.057 0.000 2.632 595 S HA 0.324 4.783 4.470 -0.019 0.000 0.237 595 S C 0.452 175.012 174.600 -0.068 0.000 1.037 595 S CA 0.262 58.437 58.200 -0.041 0.000 1.009 595 S CB -0.321 62.870 63.200 -0.016 0.000 0.974 595 S HN 0.840 nan 8.310 nan 0.000 0.544 596 I N 0.000 120.483 120.570 -0.145 0.000 2.984 596 I HA 0.000 4.159 4.170 -0.019 0.000 0.288 596 I CA 0.000 61.180 61.300 -0.200 0.000 1.566 596 I CB 0.000 37.594 38.000 -0.677 0.000 1.214 596 I HN 0.000 nan 8.210 nan 0.000 0.494